============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 91 rings ring int. center anis. iso. TYR 6 0.840 116.387 100.802 53.537 -99.200 -91.000 TRP 13 1.040 119.849 82.893 50.422 -99.200 -91.000 TRP6 13 1.020 120.065 80.898 51.670 -99.200 -91.000 PHE 16 1.000 115.499 81.078 47.906 -99.200 -91.000 PHE 37 1.000 111.545 71.124 45.756 -99.200 -91.000 TYR 41 0.840 116.775 73.895 54.267 -99.200 -91.000 PHE 48 1.000 123.206 82.222 54.571 -99.200 -91.000 TYR 49 0.840 126.421 78.344 57.439 -99.200 -91.000 PHE 53 1.000 127.803 83.477 58.573 -99.200 -91.000 HIS 71 0.900 123.286 97.666 67.316 -99.200 -91.000 HIS 74 0.900 123.865 94.240 68.539 -99.200 -91.000 PHE 90 1.000 117.314 68.688 56.505 -99.200 -91.000 TYR 94 0.840 116.337 62.019 57.054 -99.200 -91.000 PHE 107 1.000 110.201 49.944 54.954 -99.200 -91.000 TRP 121 1.040 123.188 41.287 48.089 -99.200 -91.000 TRP6 121 1.020 123.368 43.612 47.736 -99.200 -91.000 HIS 124 0.900 129.576 38.089 46.479 -99.200 -91.000 TYR 125 0.840 127.009 46.959 46.232 -99.200 -91.000 PHE 126 1.000 134.047 47.200 50.821 -99.200 -91.000 TYR 129 0.840 129.267 45.111 41.685 -99.200 -91.000 HIS 133 0.900 135.535 52.840 42.657 -99.200 -91.000 PHE 148 1.000 146.566 63.198 51.697 -99.200 -91.000 TYR 153 0.840 134.965 64.405 47.106 -99.200 -91.000 TYR 155 0.840 138.167 62.447 52.933 -99.200 -91.000 TYR 168 0.840 143.125 58.080 66.079 -99.200 -91.000 PHE 181 1.000 120.721 58.243 48.883 -99.200 -91.000 TYR 204 0.840 127.614 44.731 58.040 -99.200 -91.000 PHE 210 1.000 140.880 50.252 57.838 -99.200 -91.000 PHE 213 1.000 147.109 44.262 53.462 -99.200 -91.000 PHE 214 1.000 146.199 48.716 59.122 -99.200 -91.000 TYR 216 0.840 141.247 45.392 63.141 -99.200 -91.000 TYR 222 0.840 134.347 57.411 66.144 -99.200 -91.000 TYR 232 0.840 139.095 90.280 49.407 -99.200 -91.000 HIS 236 0.900 140.518 95.357 45.340 -99.200 -91.000 PHE 261 1.000 137.514 68.433 61.916 -99.200 -91.000 TYR 263 0.840 134.025 67.282 66.314 -99.200 -91.000 TYR 284 0.840 142.978 81.992 59.312 -99.200 -91.000 TYR 293 0.840 123.934 59.201 58.321 -99.200 -91.000 HIS 294 0.900 129.145 65.388 58.578 -99.200 -91.000 PHE 296 1.000 121.129 65.251 55.893 -99.200 -91.000 PHE 299 1.000 118.610 62.353 51.583 -99.200 -91.000 PHE 302 1.000 115.898 58.567 48.385 -99.200 -91.000 HIS 320 0.900 107.231 80.420 18.492 -99.200 -91.000 TRP 322 1.040 107.360 82.869 13.232 -99.200 -91.000 TRP6 322 1.020 105.530 83.983 12.244 -99.200 -91.000 PHE 323 1.000 112.387 80.261 15.061 -99.200 -91.000 PHE 328 1.000 108.203 82.253 8.388 -99.200 -91.000 PHE 332 1.000 119.947 83.377 9.537 -99.200 -91.000 TYR 343 0.840 108.890 82.138 30.371 -99.200 -91.000 TYR 344 0.840 114.794 79.178 25.797 -99.200 -91.000 TYR 346 0.840 106.961 77.145 30.807 -99.200 -91.000 HIS 347 0.900 108.364 78.399 23.352 -99.200 -91.000 PHE 349 1.000 119.890 77.482 23.973 -99.200 -91.000 HIS 351 0.900 112.551 76.310 17.562 -99.200 -91.000 PHE 361 1.000 124.554 75.075 6.441 -99.200 -91.000 TYR 373 0.840 127.959 84.320 33.174 -99.200 -91.000 HIS 387 0.900 131.529 72.798 11.172 -99.200 -91.000 HIS 390 0.900 137.609 75.151 10.411 -99.200 -91.000 PHE 405 1.000 130.783 77.889 43.560 -99.200 -91.000 HIS 412 0.900 141.631 73.994 29.840 -99.200 -91.000 TRP 413 1.040 134.024 76.638 27.288 -99.200 -91.000 TRP6 413 1.020 134.584 74.337 27.208 -99.200 -91.000 HIS 423 0.900 139.253 89.638 17.527 -99.200 -91.000 PHE 426 1.000 140.753 85.080 26.356 -99.200 -91.000 HIS 434 0.900 122.999 87.037 34.886 -99.200 -91.000 PHE 438 1.000 122.459 84.149 18.329 -99.200 -91.000 TYR 451 0.840 118.225 87.958 10.324 -99.200 -91.000 HIS 453 0.900 119.906 84.678 22.226 -99.200 -91.000 PHE 459 1.000 124.484 82.190 24.081 -99.200 -91.000 TYR 467 0.840 118.862 78.071 36.300 -99.200 -91.000 TYR 470 0.840 110.381 85.793 29.191 -99.200 -91.000 PHE 487 1.000 128.252 90.577 20.832 -99.200 -91.000 PHE 489 1.000 130.420 98.972 27.740 -99.200 -91.000 TYR 494 0.840 140.339 100.567 27.912 -99.200 -91.000 PHE 499 1.000 124.633 100.377 25.176 -99.200 -91.000 TYR 501 0.840 115.327 102.036 20.470 -99.200 -91.000 TYR 514 0.840 118.228 105.864 41.051 -99.200 -91.000 TYR 549 0.840 110.857 101.269 51.099 -99.200 -91.000 TYR 588 0.840 109.647 74.039 35.160 -99.200 -91.000 HIS 591 0.900 119.528 82.456 34.793 -99.200 -91.000 TYR 595 0.840 114.257 95.271 34.859 -99.200 -91.000 PHE 597 1.000 109.638 100.598 34.788 -99.200 -91.000 TYR 606 0.840 112.734 98.603 29.380 -99.200 -91.000 TRP 612 1.040 115.297 96.198 39.644 -99.200 -91.000 TRP6 612 1.020 113.786 97.990 39.926 -99.200 -91.000 TYR 619 0.840 130.479 97.969 41.771 -99.200 -91.000 PHE 644 1.000 102.949 89.917 40.072 -99.200 -91.000 TYR 652 0.840 99.756 87.229 51.153 -99.200 -91.000 TYR 661 0.840 102.434 77.821 50.921 -99.200 -91.000 TYR 677 0.840 103.268 72.066 28.795 -99.200 -91.000 TYR 679 0.840 99.947 82.780 27.060 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xdoA1 GLY 2 HA2 -0.05 -0.15 0.19 -0.51 4.01 3.48 1xdoA1 GLY 2 HA3 -0.16 -0.06 0.13 -0.51 4.01 3.40 1xdoA1 GLN 3 H -0.04 -0.03 -0.05 -0.55 8.47 7.81 1xdoA1 GLN 3 HA -0.05 0.20 0.74 -0.75 4.36 4.49 1xdoA1 GLN 3 HB2 -0.03 -0.13 0.10 -0.04 2.15 2.05 1xdoA1 GLN 3 HB3 -0.03 0.03 0.03 -0.04 2.02 2.01 1xdoA1 GLN 3 HG2 -0.04 0.09 -0.03 -0.04 2.40 2.39 1xdoA1 GLN 3 HG3 -0.04 -0.00 -0.61 -0.04 2.39 1.70 1xdoA1 GLN 3 HE21 -0.02 -0.01 -0.02 -0.04 6.97 6.88 1xdoA1 GLN 3 HE22 -0.02 0.02 -0.01 -0.04 7.69 7.63 1xdoA1 GLU 4 H -0.03 0.16 0.04 -0.55 8.60 8.23 1xdoA1 GLU 4 HA -0.02 0.22 0.95 -0.75 4.29 4.68 1xdoA1 GLU 4 HB2 -0.04 -0.01 0.18 -0.04 2.09 2.18 1xdoA1 GLU 4 HB3 -0.04 0.08 0.06 -0.04 1.99 2.05 1xdoA1 GLU 4 HG2 -0.02 0.08 -0.11 -0.04 2.34 2.24 1xdoA1 GLU 4 HG3 -0.03 -0.11 -0.13 -0.04 2.34 2.03 1xdoA1 LYS 5 H -0.00 0.19 -0.04 -0.55 8.42 8.01 1xdoA1 LYS 5 HA 0.03 -0.15 0.36 -0.75 4.32 3.80 1xdoA1 LYS 5 HB2 0.02 0.02 0.12 -0.04 1.87 1.98 1xdoA1 LYS 5 HB3 0.04 0.17 0.01 -0.04 1.79 1.98 1xdoA1 LYS 5 HG2 0.06 -0.09 0.10 -0.04 1.46 1.49 1xdoA1 LYS 5 HG3 0.03 0.02 0.07 -0.04 1.46 1.54 1xdoA1 LYS 5 HD2 0.05 0.05 0.06 -0.04 1.69 1.81 1xdoA1 LYS 5 HD3 0.08 0.18 0.16 -0.04 1.68 2.06 1xdoA1 LYS 5 HE2 0.08 -0.05 0.05 -0.04 2.99 3.03 1xdoA1 LYS 5 HE3 0.06 0.04 0.03 -0.04 2.99 3.09 1xdoA1 LEU 6 H 0.01 -0.02 0.19 -0.55 8.37 7.99 1xdoA1 LEU 6 HA -0.21 0.22 0.78 -0.75 4.35 4.38 1xdoA1 LEU 6 HB2 -0.14 0.01 0.12 -0.04 1.64 1.59 1xdoA1 LEU 6 HB3 -0.51 -0.08 0.06 -0.04 1.64 1.07 1xdoA1 LEU 6 HG -0.61 -0.04 0.05 -0.04 1.64 1.00 1xdoA1 LEU 6 HD13 -0.26 0.03 0.09 -0.04 0.93 0.74 1xdoA1 LEU 6 HD23 -0.12 -0.01 0.00 -0.04 0.89 0.72 1xdoA1 TYR 7 H 0.15 -0.00 0.07 -0.55 8.29 7.96 1xdoA1 TYR 7 HA 0.16 0.26 0.80 -0.75 4.56 5.03 1xdoA1 TYR 7 HB2 0.09 -0.11 -0.08 -0.04 3.06 2.91 1xdoA1 TYR 7 HB3 0.10 0.10 0.13 -0.04 2.98 3.28 1xdoA1 TYR 7 HD2 0.09 -0.02 -0.06 -0.04 7.15 7.12 1xdoA1 TYR 7 HE2 0.09 -0.01 -0.05 -0.04 6.85 6.84 1xdoA1 ILE 8 H 0.22 0.59 0.30 -0.55 8.25 8.81 1xdoA1 ILE 8 HA 0.12 0.18 0.91 -0.75 4.18 4.65 1xdoA1 ILE 8 HB 0.12 -0.03 -0.03 -0.04 1.89 1.90 1xdoA1 ILE 8 HG23 0.10 0.02 -0.18 -0.04 0.93 0.82 1xdoA1 GLU 9 H 0.11 0.21 0.10 -0.55 8.60 8.48 1xdoA1 GLU 9 HA 0.10 0.05 0.42 -0.75 4.29 4.11 1xdoA1 GLU 9 HB2 0.11 0.09 0.18 -0.04 2.09 2.42 1xdoA1 GLU 9 HB3 0.12 -0.15 0.02 -0.04 1.99 1.93 1xdoA1 GLU 9 HG2 0.09 0.07 0.03 -0.04 2.34 2.50 1xdoA1 GLU 9 HG3 0.10 0.06 0.02 -0.04 2.34 2.48 1xdoA1 LYS 10 H 0.09 0.18 0.23 -0.55 8.42 8.37 1xdoA1 LYS 10 HA 0.14 0.08 0.30 -0.75 4.32 4.09 1xdoA1 LYS 10 HB2 0.13 -0.01 0.02 -0.04 1.87 1.98 1xdoA1 LYS 10 HB3 0.09 0.04 0.13 -0.04 1.79 2.02 1xdoA1 LYS 10 HG2 0.07 -0.02 0.08 -0.04 1.46 1.55 1xdoA1 LYS 10 HG3 0.11 0.06 -0.19 -0.04 1.46 1.40 1xdoA1 LYS 10 HD2 0.08 -0.01 -0.06 -0.04 1.69 1.66 1xdoA1 LYS 10 HD3 0.05 -0.03 -0.01 -0.04 1.68 1.65 1xdoA1 LYS 10 HE2 0.02 0.03 -0.02 -0.04 2.99 2.97 1xdoA1 LYS 10 HE3 0.02 0.04 -0.05 -0.04 2.99 2.97 1xdoA1 GLU 11 H 0.15 0.09 -0.25 -0.55 8.60 8.04 1xdoA1 GLU 11 HA 0.34 0.10 0.44 -0.75 4.29 4.42 1xdoA1 GLU 11 HB2 0.17 -0.03 0.00 -0.04 2.09 2.19 1xdoA1 GLU 11 HB3 0.32 0.09 -0.05 -0.04 1.99 2.31 1xdoA1 GLU 11 HG2 0.04 0.09 -0.03 -0.04 2.34 2.40 1xdoA1 GLU 11 HG3 0.08 0.01 -0.04 -0.04 2.34 2.35 1xdoA1 LEU 12 H 0.18 0.22 -0.29 -0.55 8.37 7.93 1xdoA1 LEU 12 HA 0.17 0.13 0.53 -0.75 4.35 4.43 1xdoA1 LEU 12 HB2 0.12 0.10 0.09 -0.04 1.64 1.91 1xdoA1 LEU 12 HB3 0.10 0.08 -0.03 -0.04 1.64 1.76 1xdoA1 LEU 12 HG 0.14 -0.13 -0.03 -0.04 1.64 1.58 1xdoA1 LEU 12 HD13 0.10 -0.00 0.02 -0.04 0.93 1.01 1xdoA1 LEU 12 HD23 0.12 0.02 -0.10 -0.04 0.89 0.89 1xdoA1 SER 13 H 0.16 0.40 -0.15 -0.55 8.46 8.32 1xdoA1 SER 13 HA 0.09 0.13 0.30 -0.75 4.49 4.25 1xdoA1 SER 13 HB2 0.12 0.10 -0.15 -0.04 3.95 3.98 1xdoA1 SER 13 HB3 0.16 0.03 0.05 -0.04 3.93 4.12 1xdoA1 TRP 14 H 0.36 0.35 -0.47 -0.55 7.97 7.66 1xdoA1 TRP 14 HA 0.15 0.06 0.38 -0.75 4.62 4.46 1xdoA1 TRP 14 HB2 0.14 -0.01 0.07 -0.04 3.23 3.39 1xdoA1 TRP 14 HB3 0.16 0.13 0.07 -0.04 3.23 3.54 1xdoA1 TRP 14 HD1 0.04 -0.07 -0.02 -0.04 7.22 7.13 1xdoA1 TRP 14 HE1 0.09 0.02 -0.04 -0.04 10.20 10.23 1xdoA1 TRP 14 HE3 -0.68 0.09 -0.46 -0.04 7.59 6.50 1xdoA1 TRP 14 HZ2 0.11 0.02 -0.11 -0.04 7.44 7.42 1xdoA1 TRP 14 HZ3 -0.77 0.04 -0.07 -0.04 7.13 6.30 1xdoA1 TRP 14 HH2 -0.24 -0.01 -0.27 -0.04 7.19 6.62 1xdoA1 LEU 15 H 0.27 0.35 -0.19 -0.55 8.37 8.25 1xdoA1 LEU 15 HA -0.03 -0.00 0.39 -0.75 4.35 3.96 1xdoA1 LEU 15 HB2 0.07 0.13 0.19 -0.04 1.64 2.00 1xdoA1 LEU 15 HB3 -0.01 0.02 -0.02 -0.04 1.64 1.59 1xdoA1 LEU 15 HG 0.07 0.12 0.12 -0.04 1.64 1.91 1xdoA1 LEU 15 HD13 0.08 -0.02 0.04 -0.04 0.93 0.99 1xdoA1 LEU 15 HD23 -0.24 -0.02 -0.01 -0.04 0.89 0.58 1xdoA1 SER 16 H -0.00 0.45 -0.31 -0.55 8.46 8.05 1xdoA1 SER 16 HA -0.09 0.05 0.34 -0.75 4.49 4.04 1xdoA1 SER 16 HB2 -0.00 -0.00 0.08 -0.04 3.95 3.99 1xdoA1 SER 16 HB3 -0.01 0.14 0.07 -0.04 3.93 4.10 1xdoA1 PHE 17 H -0.14 0.25 -0.38 -0.55 8.34 7.52 1xdoA1 PHE 17 HA -0.24 0.11 0.46 -0.75 4.62 4.19 1xdoA1 PHE 17 HB2 -0.27 0.10 0.03 -0.04 3.15 2.98 1xdoA1 PHE 17 HB3 -0.69 0.02 0.21 -0.04 3.06 2.55 1xdoA1 PHE 17 HD2 -0.95 0.20 0.09 -0.04 7.28 6.57 1xdoA1 PHE 17 HE2 -0.15 -0.01 -0.06 -0.04 7.38 7.11 1xdoA1 PHE 17 HZ -0.07 0.01 -0.06 -0.04 7.32 7.15 1xdoA1 ASN 18 H -1.06 0.57 -0.01 -0.55 8.53 7.48 1xdoA1 ASN 18 HA -1.12 0.03 0.49 -0.75 4.76 3.41 1xdoA1 ASN 18 HB2 -1.89 -0.04 0.09 -0.04 2.88 1.00 1xdoA1 ASN 18 HB3 -0.74 0.11 0.09 -0.04 2.79 2.21 1xdoA1 ASN 18 HD21 -1.15 0.16 0.08 -0.04 7.03 6.08 1xdoA1 ASN 18 HD22 -0.47 -0.01 -0.01 -0.04 7.74 7.20 1xdoA1 GLU 19 H -0.36 0.43 -0.42 -0.55 8.60 7.70 1xdoA1 GLU 19 HA -0.04 -0.02 0.46 -0.75 4.29 3.94 1xdoA1 GLU 19 HB2 -0.08 -0.02 0.07 -0.04 2.09 2.01 1xdoA1 GLU 19 HB3 -0.15 0.26 0.18 -0.04 1.99 2.23 1xdoA1 GLU 19 HG2 -0.11 0.05 -0.21 -0.04 2.34 2.03 1xdoA1 GLU 19 HG3 -0.09 -0.09 0.03 -0.04 2.34 2.15 1xdoA1 ARG 20 H -0.35 0.45 -0.18 -0.55 8.46 7.83 1xdoA1 ARG 20 HA -0.23 0.04 0.43 -0.75 4.34 3.83 1xdoA1 ARG 20 HB2 -0.34 0.20 0.27 -0.04 1.90 2.00 1xdoA1 ARG 20 HB3 -0.26 -0.04 -0.01 -0.04 1.80 1.44 1xdoA1 ARG 20 HG2 -0.25 0.01 0.05 -0.04 1.67 1.44 1xdoA1 ARG 20 HG3 -0.20 -0.01 0.06 -0.04 1.67 1.48 1xdoA1 ARG 20 HD2 -0.08 0.02 -0.00 -0.04 3.22 3.12 1xdoA1 ARG 20 HD3 -0.13 -0.04 -0.03 -0.04 3.22 2.98 1xdoA1 VAL 21 H -0.49 0.26 -0.40 -0.55 8.24 7.06 1xdoA1 VAL 21 HA -0.25 0.06 0.39 -0.75 4.13 3.57 1xdoA1 VAL 21 HB -0.17 0.27 0.20 -0.04 2.12 2.38 1xdoA1 VAL 21 HG13 0.13 -0.03 -0.13 -0.04 0.97 0.90 1xdoA1 VAL 21 HG23 -0.58 0.04 0.04 -0.04 0.95 0.41 1xdoA1 LEU 22 H -0.12 0.41 -0.18 -0.55 8.37 7.94 1xdoA1 LEU 22 HA -0.20 -0.03 0.40 -0.75 4.35 3.77 1xdoA1 LEU 22 HB2 -0.19 0.07 0.24 -0.04 1.64 1.72 1xdoA1 LEU 22 HB3 -0.22 0.04 -0.03 -0.04 1.64 1.39 1xdoA1 LEU 22 HG -1.62 -0.04 0.01 -0.04 1.64 -0.05 1xdoA1 LEU 22 HD13 -0.28 -0.01 -0.07 -0.04 0.93 0.53 1xdoA1 LEU 22 HD23 -0.42 -0.02 0.03 -0.04 0.89 0.44 1xdoA1 GLN 23 H -0.18 0.54 -0.21 -0.55 8.47 8.07 1xdoA1 GLN 23 HA -0.10 -0.05 0.40 -0.75 4.36 3.85 1xdoA1 GLN 23 HB2 -0.16 0.34 0.17 -0.04 2.15 2.46 1xdoA1 GLN 23 HB3 0.03 -0.07 0.10 -0.04 2.02 2.04 1xdoA1 GLN 23 HG2 -0.05 -0.08 0.06 -0.04 2.40 2.29 1xdoA1 GLN 23 HG3 -0.14 0.16 0.07 -0.04 2.39 2.44 1xdoA1 GLN 23 HE21 -0.25 0.45 0.14 -0.04 6.97 7.27 1xdoA1 GLN 23 HE22 -0.03 -0.11 0.04 -0.04 7.69 7.55 1xdoA1 GLU 24 H -0.32 0.42 -0.68 -0.55 8.60 7.47 1xdoA1 GLU 24 HA -0.33 0.03 0.57 -0.75 4.29 3.81 1xdoA1 GLU 24 HB2 -1.13 0.29 0.16 -0.04 2.09 1.37 1xdoA1 GLU 24 HB3 -1.89 -0.07 -0.02 -0.04 1.99 -0.03 1xdoA1 GLU 24 HG2 -0.41 0.11 0.04 -0.04 2.34 2.03 1xdoA1 GLU 24 HG3 -0.68 -0.06 -0.09 -0.04 2.34 1.47 1xdoA1 ALA 25 H -0.24 0.32 -0.08 -0.55 8.40 7.85 1xdoA1 ALA 25 HA -0.00 0.04 0.49 -0.75 4.34 4.12 1xdoA1 ALA 25 HB3 -0.08 -0.02 0.10 -0.04 1.41 1.38 1xdoA1 ALA 26 H -0.15 0.24 -0.29 -0.55 8.40 7.66 1xdoA1 ALA 26 HA -0.10 0.04 0.54 -0.75 4.34 4.06 1xdoA1 ALA 26 HB3 -0.10 -0.02 0.05 -0.04 1.41 1.30 1xdoA1 ASP 27 H -0.11 0.64 -0.01 -0.55 8.40 8.38 1xdoA1 ASP 27 HA -0.11 -0.12 0.42 -0.75 4.63 4.07 1xdoA1 ASP 27 HB2 -0.08 0.20 0.24 -0.04 2.71 3.03 1xdoA1 ASP 27 HB3 -0.12 0.11 0.23 -0.04 2.70 2.88 1xdoA1 LYS 28 H -0.09 0.06 0.26 -0.55 8.42 8.09 1xdoA1 LYS 28 HA -0.06 0.21 0.43 -0.75 4.32 4.14 1xdoA1 LYS 28 HB2 -0.07 -0.07 0.08 -0.04 1.87 1.77 1xdoA1 LYS 28 HB3 -0.06 -0.02 0.13 -0.04 1.79 1.80 1xdoA1 LYS 28 HG2 -0.08 0.08 0.17 -0.04 1.46 1.59 1xdoA1 LYS 28 HG3 -0.07 -0.08 0.07 -0.04 1.46 1.35 1xdoA1 LYS 28 HD2 -0.06 -0.06 0.06 -0.04 1.69 1.58 1xdoA1 LYS 28 HD3 -0.07 0.17 0.04 -0.04 1.68 1.78 1xdoA1 LYS 28 HE2 -0.07 0.03 0.04 -0.04 2.99 2.95 1xdoA1 LYS 28 HE3 -0.06 -0.07 0.03 -0.04 2.99 2.84 1xdoA1 SER 29 H -0.08 0.00 -0.39 -0.55 8.46 7.44 1xdoA1 SER 29 HA -0.05 0.06 0.39 -0.75 4.49 4.14 1xdoA1 SER 29 HB2 -0.05 -0.03 0.08 -0.04 3.95 3.90 1xdoA1 SER 29 HB3 -0.08 -0.04 0.06 -0.04 3.93 3.83 1xdoA1 ASN 30 H -0.05 0.43 -0.47 -0.55 8.53 7.90 1xdoA1 ASN 30 HA -0.00 0.07 0.76 -0.75 4.76 4.83 1xdoA1 ASN 30 HB2 0.00 0.25 0.03 -0.04 2.88 3.12 1xdoA1 ASN 30 HB3 0.08 -0.08 -0.02 -0.04 2.79 2.72 1xdoA1 ASN 30 HD21 -0.15 -0.13 0.04 -0.04 7.03 6.75 1xdoA1 ASN 30 HD22 -0.13 0.52 0.13 -0.04 7.74 8.22 1xdoA1 PRO 31 HA -0.02 0.07 0.40 -0.51 4.44 4.38 1xdoA1 PRO 31 HB2 -0.00 -0.17 -0.28 -0.04 2.28 1.78 1xdoA1 PRO 31 HB3 -0.01 0.22 -0.10 -0.04 2.02 2.09 1xdoA1 PRO 31 HG2 -0.01 -0.02 -0.25 -0.04 2.03 1.71 1xdoA1 PRO 31 HG3 -0.01 0.12 0.01 -0.04 2.03 2.10 1xdoA1 PRO 31 HD2 0.02 -0.01 0.12 -0.04 3.68 3.77 1xdoA1 PRO 31 HD3 -0.01 0.22 0.19 -0.04 3.65 4.01 1xdoA1 LEU 32 H -0.03 0.10 0.18 -0.55 8.37 8.08 1xdoA1 LEU 32 HA -0.04 0.16 0.36 -0.75 4.35 4.08 1xdoA1 LEU 32 HB2 -0.05 0.04 0.16 -0.04 1.64 1.75 1xdoA1 LEU 32 HB3 -0.05 -0.08 0.17 -0.04 1.64 1.64 1xdoA1 LEU 32 HG -0.10 -0.03 -0.15 -0.04 1.64 1.32 1xdoA1 LEU 32 HD13 -0.09 0.02 0.02 -0.04 0.93 0.84 1xdoA1 LEU 32 HD23 -0.09 -0.00 -0.10 -0.04 0.89 0.65 1xdoA1 ILE 33 H -0.02 0.31 0.11 -0.55 8.25 8.10 1xdoA1 ILE 33 HA -0.04 0.01 0.41 -0.75 4.18 3.81 1xdoA1 ILE 33 HB 0.00 0.23 -0.02 -0.04 1.89 2.06 1xdoA1 ILE 33 HG23 0.07 -0.01 -0.19 -0.04 0.93 0.75 1xdoA1 GLU 34 H 0.00 0.28 -0.31 -0.55 8.60 8.03 1xdoA1 GLU 34 HA -0.03 0.02 0.44 -0.75 4.29 3.96 1xdoA1 GLU 34 HB2 0.05 0.23 0.02 -0.04 2.09 2.35 1xdoA1 GLU 34 HB3 0.10 -0.01 -0.05 -0.04 1.99 1.99 1xdoA1 GLU 34 HG2 -0.00 -0.06 0.08 -0.04 2.34 2.32 1xdoA1 GLU 34 HG3 0.01 0.01 0.04 -0.04 2.34 2.36 1xdoA1 ARG 35 H 0.05 0.51 -0.28 -0.55 8.46 8.19 1xdoA1 ARG 35 HA 0.29 0.02 0.40 -0.75 4.34 4.29 1xdoA1 ARG 35 HB2 -0.00 0.12 0.15 -0.04 1.90 2.12 1xdoA1 ARG 35 HB3 0.00 0.05 0.09 -0.04 1.80 1.90 1xdoA1 ARG 35 HG2 0.02 0.13 0.03 -0.04 1.67 1.82 1xdoA1 ARG 35 HG3 0.03 0.02 -0.17 -0.04 1.67 1.51 1xdoA1 ARG 35 HD2 -0.05 0.29 -0.15 -0.04 3.22 3.26 1xdoA1 ARG 35 HD3 -0.05 0.36 -0.39 -0.04 3.22 3.10 1xdoA1 MET 36 H -0.01 0.40 -0.19 -0.55 8.47 8.12 1xdoA1 MET 36 HA 0.04 -0.02 0.42 -0.75 4.52 4.21 1xdoA1 MET 36 HB2 -0.14 0.20 0.21 -0.04 2.15 2.39 1xdoA1 MET 36 HB3 -0.40 -0.08 0.02 -0.04 2.03 1.52 1xdoA1 MET 36 HG2 -0.18 0.25 0.03 -0.04 2.63 2.69 1xdoA1 MET 36 HG3 -0.60 -0.03 -0.01 -0.04 2.56 1.88 1xdoA1 MET 36 HE3 -0.56 -0.02 -0.02 -0.04 2.10 1.46 1xdoA1 ARG 37 H 0.02 0.57 -0.06 -0.55 8.46 8.44 1xdoA1 ARG 37 HA 0.13 0.33 0.39 -0.75 4.34 4.43 1xdoA1 ARG 37 HB2 -0.10 0.12 0.13 -0.04 1.90 2.00 1xdoA1 ARG 37 HB3 -0.05 -0.06 0.09 -0.04 1.80 1.74 1xdoA1 ARG 37 HG2 0.05 -0.05 -0.04 -0.04 1.67 1.59 1xdoA1 ARG 37 HG3 0.02 0.22 0.16 -0.04 1.67 2.03 1xdoA1 ARG 37 HD2 -0.03 -0.10 -0.11 -0.04 3.22 2.94 1xdoA1 ARG 37 HD3 -0.03 -0.02 -0.03 -0.04 3.22 3.10 1xdoA1 PHE 38 H 0.15 0.45 -0.50 -0.55 8.34 7.88 1xdoA1 PHE 38 HA 0.07 -0.02 0.45 -0.75 4.62 4.36 1xdoA1 PHE 38 HB2 0.00 0.22 0.12 -0.04 3.15 3.46 1xdoA1 PHE 38 HB3 0.01 -0.07 -0.05 -0.04 3.06 2.91 1xdoA1 PHE 38 HD2 0.00 -0.01 -0.13 -0.04 7.28 7.10 1xdoA1 PHE 38 HE2 -0.02 -0.02 -0.08 -0.04 7.38 7.21 1xdoA1 PHE 38 HZ -0.03 -0.03 -0.20 -0.04 7.32 7.01 1xdoA1 LEU 39 H 0.22 0.57 -0.16 -0.55 8.37 8.46 1xdoA1 LEU 39 HA 0.24 -0.07 0.32 -0.75 4.35 4.08 1xdoA1 LEU 39 HB2 0.29 0.44 0.19 -0.04 1.64 2.52 1xdoA1 LEU 39 HB3 0.25 -0.15 -0.00 -0.04 1.64 1.69 1xdoA1 LEU 39 HG 0.00 0.20 0.12 -0.04 1.64 1.92 1xdoA1 LEU 39 HD13 0.02 -0.03 0.01 -0.04 0.93 0.89 1xdoA1 LEU 39 HD23 -0.57 -0.04 0.03 -0.04 0.89 0.27 1xdoA1 GLY 40 H 0.29 0.41 -0.70 -0.55 8.43 7.88 1xdoA1 GLY 40 HA2 0.29 -0.01 0.30 -0.51 4.01 4.09 1xdoA1 GLY 40 HA3 0.27 0.07 0.13 -0.51 4.01 3.97 1xdoA1 ILE 41 H 0.18 0.55 0.02 -0.55 8.25 8.45 1xdoA1 ILE 41 HA 0.13 -0.04 0.43 -0.75 4.18 3.94 1xdoA1 ILE 41 HB 0.27 0.17 0.24 -0.04 1.89 2.53 1xdoA1 ILE 41 HG23 0.17 -0.03 -0.14 -0.04 0.93 0.89 1xdoA1 TYR 42 H 0.34 0.79 -0.09 -0.55 8.29 8.77 1xdoA1 TYR 42 HA 0.05 -0.02 0.34 -0.75 4.56 4.18 1xdoA1 TYR 42 HB2 0.09 0.05 -0.05 -0.04 3.06 3.11 1xdoA1 TYR 42 HB3 0.20 0.17 0.09 -0.04 2.98 3.40 1xdoA1 TYR 42 HD2 0.00 0.10 -0.08 -0.04 7.15 7.13 1xdoA1 TYR 42 HE2 -0.11 -0.01 -0.16 -0.04 6.85 6.52 1xdoA1 SER 43 H 0.29 0.62 -0.29 -0.55 8.46 8.53 1xdoA1 SER 43 HA -0.05 -0.01 0.41 -0.75 4.49 4.08 1xdoA1 SER 43 HB2 0.19 0.18 -0.04 -0.04 3.95 4.24 1xdoA1 SER 43 HB3 0.10 -0.24 -0.08 -0.04 3.93 3.67 1xdoA1 ASN 44 H 0.13 0.85 -0.00 -0.55 8.53 8.96 1xdoA1 ASN 44 HA 0.09 -0.05 0.45 -0.75 4.76 4.49 1xdoA1 ASN 44 HB2 0.11 0.07 0.17 -0.04 2.88 3.18 1xdoA1 ASN 44 HB3 0.11 0.13 0.11 -0.04 2.79 3.09 1xdoA1 ASN 44 HD21 0.05 -0.04 -0.03 -0.04 7.03 6.97 1xdoA1 ASN 44 HD22 0.08 0.05 -0.07 -0.04 7.74 7.76 1xdoA1 ASN 45 H 0.09 0.59 -0.38 -0.55 8.53 8.29 1xdoA1 ASN 45 HA 0.20 0.01 0.50 -0.75 4.76 4.72 1xdoA1 ASN 45 HB2 0.11 0.20 0.20 -0.04 2.88 3.35 1xdoA1 ASN 45 HB3 0.64 -0.11 -0.00 -0.04 2.79 3.27 1xdoA1 ASN 45 HD21 0.16 -0.00 -0.11 -0.04 7.03 7.04 1xdoA1 ASN 45 HD22 0.01 -0.03 -0.04 -0.04 7.74 7.63 1xdoA1 LEU 46 H -0.02 0.63 0.08 -0.55 8.37 8.51 1xdoA1 LEU 46 HA -0.00 -0.04 0.37 -0.75 4.35 3.92 1xdoA1 LEU 46 HB2 -0.28 0.12 0.15 -0.04 1.64 1.59 1xdoA1 LEU 46 HB3 -0.07 0.08 0.09 -0.04 1.64 1.70 1xdoA1 LEU 46 HG 0.09 -0.02 -0.05 -0.04 1.64 1.62 1xdoA1 LEU 46 HD13 -0.22 -0.03 0.05 -0.04 0.93 0.68 1xdoA1 LEU 46 HD23 -0.10 0.01 -0.01 -0.04 0.89 0.74 1xdoA1 ASP 47 H 0.06 0.51 -0.50 -0.55 8.40 7.91 1xdoA1 ASP 47 HA 0.14 0.01 0.41 -0.75 4.63 4.44 1xdoA1 ASP 47 HB2 0.08 0.13 0.20 -0.04 2.71 3.08 1xdoA1 ASP 47 HB3 0.08 0.00 -0.00 -0.04 2.70 2.74 1xdoA1 GLU 48 H 0.04 0.53 -0.09 -0.55 8.60 8.55 1xdoA1 GLU 48 HA -0.00 0.02 0.48 -0.75 4.29 4.04 1xdoA1 GLU 48 HB2 -0.03 0.18 0.21 -0.04 2.09 2.40 1xdoA1 GLU 48 HB3 -0.04 0.03 0.07 -0.04 1.99 2.01 1xdoA1 GLU 48 HG2 -0.22 -0.02 0.02 -0.04 2.34 2.09 1xdoA1 GLU 48 HG3 -0.16 -0.13 0.09 -0.04 2.34 2.09 1xdoA1 PHE 49 H -0.04 0.47 -0.38 -0.55 8.34 7.85 1xdoA1 PHE 49 HA -0.61 -0.09 0.43 -0.75 4.62 3.59 1xdoA1 PHE 49 HB2 -1.06 0.04 0.04 -0.04 3.15 2.13 1xdoA1 PHE 49 HB3 -0.62 0.30 0.18 -0.04 3.06 2.88 1xdoA1 PHE 49 HD2 -1.46 0.04 -0.06 -0.04 7.28 5.76 1xdoA1 PHE 49 HE2 -0.29 -0.02 -0.04 -0.04 7.38 6.99 1xdoA1 PHE 49 HZ 0.05 -0.01 -0.03 -0.04 7.32 7.29 1xdoA1 TYR 50 H -0.01 0.54 -0.15 -0.55 8.29 8.12 1xdoA1 TYR 50 HA -0.12 -0.02 0.49 -0.75 4.56 4.15 1xdoA1 TYR 50 HB2 -0.02 0.15 0.10 -0.04 3.06 3.25 1xdoA1 TYR 50 HB3 -0.03 0.01 -0.08 -0.04 2.98 2.85 1xdoA1 TYR 50 HD2 -0.26 0.03 -0.02 -0.04 7.15 6.86 1xdoA1 TYR 50 HE2 -0.46 -0.02 -0.05 -0.04 6.85 6.28 1xdoA1 LYS 51 H 0.08 0.37 -0.15 -0.55 8.42 8.15 1xdoA1 LYS 51 HA 0.10 0.11 0.50 -0.75 4.32 4.28 1xdoA1 LYS 51 HB2 0.08 -0.03 0.18 -0.04 1.87 2.06 1xdoA1 LYS 51 HB3 0.14 -0.05 0.04 -0.04 1.79 1.89 1xdoA1 LYS 51 HG2 0.11 0.12 0.03 -0.04 1.46 1.68 1xdoA1 LYS 51 HG3 0.11 0.13 0.05 -0.04 1.46 1.71 1xdoA1 LYS 51 HD2 0.16 -0.06 -0.04 -0.04 1.69 1.71 1xdoA1 LYS 51 HD3 0.22 0.00 0.01 -0.04 1.68 1.88 1xdoA1 LYS 51 HE2 0.12 0.01 0.01 -0.04 2.99 3.10 1xdoA1 LYS 51 HE3 0.12 -0.03 -0.04 -0.04 2.99 3.00 1xdoA1 VAL 52 H -0.06 0.42 -0.29 -0.55 8.24 7.76 1xdoA1 VAL 52 HA 0.01 0.25 1.06 -0.75 4.13 4.69 1xdoA1 VAL 52 HB -0.08 -0.06 0.23 -0.04 2.12 2.16 1xdoA1 VAL 52 HG13 0.01 -0.00 -0.05 -0.04 0.97 0.89 1xdoA1 VAL 52 HG23 0.07 0.02 -0.10 -0.04 0.95 0.91 1xdoA1 ARG 53 H -0.20 0.22 0.17 -0.55 8.46 8.09 1xdoA1 ARG 53 HA -0.15 -0.02 0.35 -0.75 4.34 3.76 1xdoA1 ARG 53 HB2 -0.48 0.09 0.20 -0.04 1.90 1.67 1xdoA1 ARG 53 HB3 -0.38 -0.02 -0.02 -0.04 1.80 1.34 1xdoA1 ARG 53 HG2 -0.10 -0.07 0.03 -0.04 1.67 1.49 1xdoA1 ARG 53 HG3 -0.12 -0.00 0.07 -0.04 1.67 1.57 1xdoA1 ARG 53 HD2 -0.37 0.08 0.01 -0.04 3.22 2.90 1xdoA1 ARG 53 HD3 -0.21 -0.02 -0.02 -0.04 3.22 2.93 1xdoA1 PHE 54 H -0.44 0.82 -0.08 -0.55 8.34 8.08 1xdoA1 PHE 54 HA -0.40 -0.05 0.53 -0.75 4.62 3.95 1xdoA1 PHE 54 HB2 -1.04 -0.00 -0.03 -0.04 3.15 2.04 1xdoA1 PHE 54 HB3 -0.25 0.14 0.11 -0.04 3.06 3.02 1xdoA1 PHE 54 HD2 -0.08 0.04 -0.08 -0.04 7.28 7.12 1xdoA1 PHE 54 HE2 0.07 0.01 -0.03 -0.04 7.38 7.39 1xdoA1 PHE 54 HZ 0.08 0.01 -0.02 -0.04 7.32 7.35 1xdoA1 ALA 55 H -0.04 0.29 -0.26 -0.55 8.40 7.84 1xdoA1 ALA 55 HA -0.07 0.04 0.45 -0.75 4.34 4.01 1xdoA1 ALA 55 HB3 0.02 0.08 0.05 -0.04 1.41 1.52 1xdoA1 GLU 56 H -0.11 0.50 -0.32 -0.55 8.60 8.13 1xdoA1 GLU 56 HA -0.05 0.05 0.37 -0.75 4.29 3.90 1xdoA1 GLU 56 HB2 -0.06 0.08 -0.06 -0.04 2.09 2.01 1xdoA1 GLU 56 HB3 -0.09 0.08 0.07 -0.04 1.99 2.01 1xdoA1 GLU 56 HG2 -0.03 -0.06 -0.09 -0.04 2.34 2.12 1xdoA1 GLU 56 HG3 -0.00 0.02 -0.03 -0.04 2.34 2.28 1xdoA1 LEU 57 H -0.21 0.52 -0.07 -0.55 8.37 8.08 1xdoA1 LEU 57 HA -0.11 -0.07 0.38 -0.75 4.35 3.79 1xdoA1 LEU 57 HB2 -0.16 0.01 0.15 -0.04 1.64 1.60 1xdoA1 LEU 57 HB3 -0.40 0.18 0.15 -0.04 1.64 1.52 1xdoA1 LEU 57 HG -0.14 0.01 -0.13 -0.04 1.64 1.34 1xdoA1 LEU 57 HD13 -0.03 -0.04 0.02 -0.04 0.93 0.84 1xdoA1 LEU 57 HD23 -0.05 -0.01 -0.04 -0.04 0.89 0.75 1xdoA1 LYS 58 H -0.36 0.57 -0.24 -0.55 8.42 7.83 1xdoA1 LYS 58 HA -0.22 -0.05 0.35 -0.75 4.32 3.65 1xdoA1 LYS 58 HB2 -0.16 0.22 0.19 -0.04 1.87 2.07 1xdoA1 LYS 58 HB3 -0.13 0.00 0.02 -0.04 1.79 1.64 1xdoA1 LYS 58 HG2 -0.33 -0.09 0.04 -0.04 1.46 1.04 1xdoA1 LYS 58 HG3 -0.63 0.29 0.12 -0.04 1.46 1.20 1xdoA1 LYS 58 HD2 -0.06 0.05 0.09 -0.04 1.69 1.73 1xdoA1 LYS 58 HD3 -0.03 0.02 0.03 -0.04 1.68 1.65 1xdoA1 LYS 58 HE2 0.26 -0.05 -0.04 -0.04 2.99 3.12 1xdoA1 LYS 58 HE3 0.23 -0.04 -0.17 -0.04 2.99 2.97 1xdoA1 ARG 59 H -0.13 0.51 -0.10 -0.55 8.46 8.19 1xdoA1 ARG 59 HA -0.11 0.05 0.39 -0.75 4.34 3.92 1xdoA1 ARG 59 HB2 -0.08 0.06 0.15 -0.04 1.90 1.99 1xdoA1 ARG 59 HB3 -0.14 -0.08 0.03 -0.04 1.80 1.57 1xdoA1 ARG 59 HG2 -0.12 0.03 0.12 -0.04 1.67 1.66 1xdoA1 ARG 59 HG3 -0.08 0.33 0.17 -0.04 1.67 2.05 1xdoA1 ARG 59 HD2 -0.10 -0.17 0.00 -0.04 3.22 2.91 1xdoA1 ARG 59 HD3 -0.35 0.06 0.03 -0.04 3.22 2.93 1xdoA1 ARG 60 H -0.08 0.54 -0.14 -0.55 8.46 8.23 1xdoA1 ARG 60 HA -0.04 -0.00 0.38 -0.75 4.34 3.92 1xdoA1 ARG 60 HB2 -0.06 0.13 0.15 -0.04 1.90 2.08 1xdoA1 ARG 60 HB3 -0.03 -0.07 -0.02 -0.04 1.80 1.64 1xdoA1 ARG 60 HG2 -0.03 -0.03 0.02 -0.04 1.67 1.59 1xdoA1 ARG 60 HG3 -0.04 0.22 0.03 -0.04 1.67 1.83 1xdoA1 ARG 60 HD2 -0.03 -0.03 -0.04 -0.04 3.22 3.07 1xdoA1 ARG 60 HD3 -0.02 -0.04 -0.02 -0.04 3.22 3.10 1xdoA1 ILE 61 H -0.07 0.68 -0.08 -0.55 8.25 8.22 1xdoA1 ILE 61 HA -0.02 -0.07 0.48 -0.75 4.18 3.81 1xdoA1 ILE 61 HB -0.07 0.26 0.17 -0.04 1.89 2.21 1xdoA1 ILE 61 HG23 -0.02 -0.04 -0.04 -0.04 0.93 0.79 1xdoA1 ILE 62 H -0.07 0.54 -0.19 -0.55 8.25 7.98 1xdoA1 ILE 62 HA -0.04 -0.02 0.59 -0.75 4.18 3.95 1xdoA1 ILE 62 HB -0.08 0.09 0.22 -0.04 1.89 2.07 1xdoA1 ILE 62 HG23 -0.07 -0.00 -0.14 -0.04 0.93 0.67 1xdoA1 ILE 63 H -0.06 1.17 0.20 -0.55 8.25 9.01 1xdoA1 ILE 63 HA -0.04 -0.04 0.22 -0.75 4.18 3.56 1xdoA1 ILE 63 HB -0.04 0.04 0.11 -0.04 1.89 1.97 1xdoA1 ILE 63 HG23 -0.01 -0.02 -0.18 -0.04 0.93 0.67 1xdoA1 SER 64 H -0.03 0.36 -0.73 -0.55 8.46 7.51 1xdoA1 SER 64 HA -0.01 0.03 0.33 -0.75 4.49 4.09 1xdoA1 SER 64 HB2 -0.01 0.21 0.22 -0.04 3.95 4.33 1xdoA1 SER 64 HB3 -0.01 0.04 0.21 -0.04 3.93 4.13 1xdoA1 GLU 65 H -0.02 0.41 0.01 -0.55 8.60 8.46 1xdoA1 GLU 65 HA -0.01 -0.13 0.34 -0.75 4.29 3.74 1xdoA1 GLU 65 HB2 -0.03 0.14 0.33 -0.04 2.09 2.49 1xdoA1 GLU 65 HB3 -0.02 -0.03 0.12 -0.04 1.99 2.02 1xdoA1 GLU 65 HG2 -0.01 -0.08 0.11 -0.04 2.34 2.32 1xdoA1 GLU 65 HG3 -0.02 0.27 0.28 -0.04 2.34 2.83 1xdoA1 GLU 66 H -0.03 0.17 0.04 -0.55 8.60 8.23 1xdoA1 GLU 66 HA -0.02 -0.04 0.35 -0.75 4.29 3.83 1xdoA1 GLU 66 HB2 -0.03 -0.02 -0.02 -0.04 2.09 1.97 1xdoA1 GLU 66 HB3 -0.02 0.13 -0.18 -0.04 1.99 1.88 1xdoA1 GLU 66 HG2 -0.02 0.05 -0.41 -0.04 2.34 1.93 1xdoA1 GLU 66 HG3 -0.02 -0.12 -0.04 -0.04 2.34 2.11 1xdoA1 GLN 67 H -0.01 0.16 0.22 -0.55 8.47 8.30 1xdoA1 GLN 67 HA -0.00 0.07 0.82 -0.75 4.36 4.50 1xdoA1 GLN 67 HB2 -0.01 -0.04 -0.10 -0.04 2.15 1.96 1xdoA1 GLN 67 HB3 -0.00 -0.01 0.05 -0.04 2.02 2.01 1xdoA1 GLN 67 HG2 0.00 0.01 -0.05 -0.04 2.40 2.32 1xdoA1 GLN 67 HG3 -0.00 -0.00 0.11 -0.04 2.39 2.45 1xdoA1 GLN 67 HE21 0.00 0.00 -0.05 -0.04 6.97 6.88 1xdoA1 GLN 67 HE22 0.00 0.01 -0.06 -0.04 7.69 7.60 1xdoA1 GLY 68 H -0.00 0.34 0.28 -0.55 8.43 8.50 1xdoA1 GLY 68 HA2 0.00 0.06 0.65 -0.51 4.01 4.21 1xdoA1 GLY 68 HA3 0.00 -0.09 0.40 -0.51 4.01 3.82 1xdoA1 SER 69 H 0.00 0.12 -0.04 -0.55 8.46 7.99 1xdoA1 SER 69 HA 0.00 -0.03 0.51 -0.75 4.49 4.23 1xdoA1 SER 69 HB2 0.01 -0.06 0.00 -0.04 3.95 3.85 1xdoA1 SER 69 HB3 -0.00 -0.05 -0.03 -0.04 3.93 3.80 1xdoA1 ASN 70 H 0.02 0.13 0.15 -0.55 8.53 8.28 1xdoA1 ASN 70 HA 0.04 0.22 0.93 -0.75 4.76 5.19 1xdoA1 ASN 70 HB2 0.02 -0.02 0.15 -0.04 2.88 3.00 1xdoA1 ASN 70 HB3 0.03 -0.01 0.14 -0.04 2.79 2.91 1xdoA1 ASN 70 HD21 0.01 0.00 -0.14 -0.04 7.03 6.86 1xdoA1 ASN 70 HD22 0.01 -0.05 -0.01 -0.04 7.74 7.66 1xdoA1 SER 71 H 0.05 0.31 0.04 -0.55 8.46 8.31 1xdoA1 SER 71 HA 0.08 0.18 0.65 -0.75 4.49 4.64 1xdoA1 SER 71 HB2 0.06 -0.02 0.03 -0.04 3.95 3.97 1xdoA1 SER 71 HB3 0.04 0.12 -0.11 -0.04 3.93 3.94 1xdoA1 HIS 72 H 0.18 0.24 0.07 -0.55 8.41 8.35 1xdoA1 HIS 72 HA 0.07 0.13 0.45 -0.75 4.63 4.53 1xdoA1 HIS 72 HB2 -0.06 0.04 0.17 -0.04 3.26 3.38 1xdoA1 HIS 72 HB3 -0.09 -0.07 0.23 -0.04 3.20 3.23 1xdoA1 HIS 72 HD2 -0.06 -0.05 -0.09 -0.04 6.97 6.72 1xdoA1 HIS 72 HE1 -0.28 0.04 0.00 -0.04 7.75 7.47 1xdoA1 SER 73 H 0.09 1.14 0.26 -0.55 8.46 9.41 1xdoA1 SER 73 HA 0.08 0.01 0.35 -0.75 4.49 4.17 1xdoA1 SER 73 HB2 0.01 0.02 0.04 -0.04 3.95 3.98 1xdoA1 SER 73 HB3 0.03 0.03 0.12 -0.04 3.93 4.07 1xdoA1 ARG 74 H 0.04 0.24 0.04 -0.55 8.46 8.23 1xdoA1 ARG 74 HA -0.00 0.09 0.57 -0.75 4.34 4.25 1xdoA1 ARG 74 HB2 -0.14 0.04 0.06 -0.04 1.90 1.81 1xdoA1 ARG 74 HB3 -0.10 0.06 0.11 -0.04 1.80 1.84 1xdoA1 ARG 74 HG2 -0.02 -0.07 0.06 -0.04 1.67 1.60 1xdoA1 ARG 74 HG3 -0.04 0.08 0.04 -0.04 1.67 1.71 1xdoA1 ARG 74 HD2 -0.02 0.05 0.03 -0.04 3.22 3.24 1xdoA1 ARG 74 HD3 -0.01 -0.06 -0.00 -0.04 3.22 3.11 1xdoA1 HIS 75 H 0.22 0.18 -0.51 -0.55 8.41 7.75 1xdoA1 HIS 75 HA 0.05 0.14 0.57 -0.75 4.63 4.64 1xdoA1 HIS 75 HB2 0.14 0.25 0.09 -0.04 3.26 3.71 1xdoA1 HIS 75 HB3 0.12 0.03 0.07 -0.04 3.20 3.38 1xdoA1 HIS 75 HD2 0.11 0.04 0.01 -0.04 6.97 7.08 1xdoA1 HIS 75 HE1 -0.41 0.04 -0.03 -0.04 7.75 7.31 1xdoA1 LEU 76 H 0.15 0.20 -0.18 -0.55 8.37 7.99 1xdoA1 LEU 76 HA 0.13 0.08 0.57 -0.75 4.35 4.38 1xdoA1 LEU 76 HB2 0.12 0.01 0.06 -0.04 1.64 1.79 1xdoA1 LEU 76 HB3 0.10 0.19 0.22 -0.04 1.64 2.11 1xdoA1 LEU 76 HG 0.11 0.03 -0.26 -0.04 1.64 1.48 1xdoA1 LEU 76 HD13 0.12 -0.03 0.00 -0.04 0.93 0.98 1xdoA1 LEU 76 HD23 0.07 -0.02 -0.03 -0.04 0.89 0.87 1xdoA1 LEU 77 H 0.08 0.60 0.12 -0.55 8.37 8.63 1xdoA1 LEU 77 HA 0.18 0.02 0.36 -0.75 4.35 4.15 1xdoA1 LEU 77 HB2 0.05 -0.04 0.21 -0.04 1.64 1.82 1xdoA1 LEU 77 HB3 0.10 0.06 -0.05 -0.04 1.64 1.71 1xdoA1 LEU 77 HG 0.03 0.03 0.00 -0.04 1.64 1.66 1xdoA1 LEU 77 HD13 0.11 0.00 0.01 -0.04 0.93 1.00 1xdoA1 LEU 77 HD23 -0.01 -0.01 -0.08 -0.04 0.89 0.75 1xdoA1 GLY 78 H 0.06 0.32 -0.42 -0.55 8.43 7.84 1xdoA1 GLY 78 HA2 0.06 0.04 0.32 -0.51 4.01 3.92 1xdoA1 GLY 78 HA3 0.05 0.12 0.22 -0.51 4.01 3.89 1xdoA1 LYS 79 H 0.10 0.37 -0.21 -0.55 8.42 8.12 1xdoA1 LYS 79 HA 0.08 0.02 0.36 -0.75 4.32 4.02 1xdoA1 LYS 79 HB2 0.11 0.05 0.20 -0.04 1.87 2.19 1xdoA1 LYS 79 HB3 0.09 -0.05 0.03 -0.04 1.79 1.82 1xdoA1 LYS 79 HG2 0.08 -0.02 0.09 -0.04 1.46 1.56 1xdoA1 LYS 79 HG3 0.11 0.37 0.21 -0.04 1.46 2.11 1xdoA1 LYS 79 HD2 0.10 -0.09 0.04 -0.04 1.69 1.70 1xdoA1 LYS 79 HD3 0.08 -0.01 0.03 -0.04 1.68 1.73 1xdoA1 LYS 79 HE2 0.07 -0.02 0.01 -0.04 2.99 3.02 1xdoA1 LYS 79 HE3 0.08 0.03 0.02 -0.04 2.99 3.07 1xdoA1 ILE 80 H 0.14 0.78 -0.30 -0.55 8.25 8.32 1xdoA1 ILE 80 HA 0.16 -0.05 0.36 -0.75 4.18 3.90 1xdoA1 ILE 80 HB 0.28 0.24 0.22 -0.04 1.89 2.59 1xdoA1 ILE 80 HG23 0.35 -0.02 -0.15 -0.04 0.93 1.07 1xdoA1 GLN 81 H 0.13 0.62 0.09 -0.55 8.47 8.77 1xdoA1 GLN 81 HA 0.08 -0.01 0.49 -0.75 4.36 4.17 1xdoA1 GLN 81 HB2 0.09 0.01 0.11 -0.04 2.15 2.31 1xdoA1 GLN 81 HB3 0.07 0.08 0.06 -0.04 2.02 2.19 1xdoA1 GLN 81 HG2 0.04 -0.06 0.10 -0.04 2.40 2.43 1xdoA1 GLN 81 HG3 0.04 -0.03 0.09 -0.04 2.39 2.45 1xdoA1 GLN 81 HE21 -0.01 0.04 -0.01 -0.04 6.97 6.95 1xdoA1 GLN 81 HE22 -0.03 -0.02 -0.00 -0.04 7.69 7.60 1xdoA1 SER 82 H 0.07 0.52 -0.44 -0.55 8.46 8.06 1xdoA1 SER 82 HA 0.04 0.03 0.56 -0.75 4.49 4.37 1xdoA1 SER 82 HB2 0.05 0.06 0.01 -0.04 3.95 4.03 1xdoA1 SER 82 HB3 0.05 0.09 0.10 -0.04 3.93 4.13 1xdoA1 ARG 83 H 0.07 0.56 0.01 -0.55 8.46 8.54 1xdoA1 ARG 83 HA 0.03 0.07 0.50 -0.75 4.34 4.19 1xdoA1 ARG 83 HB2 0.07 0.14 0.22 -0.04 1.90 2.29 1xdoA1 ARG 83 HB3 0.03 -0.05 -0.01 -0.04 1.80 1.73 1xdoA1 ARG 83 HG2 0.05 -0.05 0.01 -0.04 1.67 1.64 1xdoA1 ARG 83 HG3 0.04 0.01 0.03 -0.04 1.67 1.71 1xdoA1 ARG 83 HD2 0.06 -0.05 0.06 -0.04 3.22 3.24 1xdoA1 ARG 83 HD3 0.08 0.04 -0.05 -0.04 3.22 3.26 1xdoA1 VAL 84 H 0.05 0.45 -0.09 -0.55 8.24 8.10 1xdoA1 VAL 84 HA 0.03 0.04 0.42 -0.75 4.13 3.87 1xdoA1 VAL 84 HB 0.07 0.06 0.14 -0.04 2.12 2.35 1xdoA1 VAL 84 HG13 0.10 -0.01 -0.09 -0.04 0.97 0.93 1xdoA1 VAL 84 HG23 0.04 0.13 0.03 -0.04 0.95 1.11 1xdoA1 LEU 85 H 0.04 0.63 -0.11 -0.55 8.37 8.38 1xdoA1 LEU 85 HA 0.01 0.01 0.46 -0.75 4.35 4.08 1xdoA1 LEU 85 HB2 0.02 0.07 0.18 -0.04 1.64 1.87 1xdoA1 LEU 85 HB3 0.01 -0.04 0.04 -0.04 1.64 1.61 1xdoA1 LEU 85 HG 0.02 0.40 0.19 -0.04 1.64 2.22 1xdoA1 LEU 85 HD13 0.01 -0.02 0.01 -0.04 0.93 0.89 1xdoA1 LEU 85 HD23 -0.00 -0.03 0.01 -0.04 0.89 0.83 1xdoA1 LYS 86 H 0.03 0.46 -0.23 -0.55 8.42 8.12 1xdoA1 LYS 86 HA 0.01 -0.01 0.35 -0.75 4.32 3.92 1xdoA1 LYS 86 HB2 0.02 0.04 0.16 -0.04 1.87 2.04 1xdoA1 LYS 86 HB3 0.02 0.13 0.16 -0.04 1.79 2.07 1xdoA1 LYS 86 HG2 0.01 0.01 -0.18 -0.04 1.46 1.25 1xdoA1 LYS 86 HG3 0.01 -0.06 0.05 -0.04 1.46 1.42 1xdoA1 LYS 86 HD2 0.01 0.01 0.00 -0.04 1.69 1.67 1xdoA1 LYS 86 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.62 1xdoA1 LYS 86 HE2 0.01 -0.04 0.01 -0.04 2.99 2.94 1xdoA1 LYS 86 HE3 0.02 0.07 0.03 -0.04 2.99 3.07 1xdoA1 ALA 87 H 0.03 0.36 -0.48 -0.55 8.40 7.76 1xdoA1 ALA 87 HA 0.03 0.05 0.53 -0.75 4.34 4.19 1xdoA1 ALA 87 HB3 0.10 0.04 0.12 -0.04 1.41 1.63 1xdoA1 ASP 88 H 0.04 0.77 0.09 -0.55 8.40 8.75 1xdoA1 ASP 88 HA 0.04 -0.04 0.37 -0.75 4.63 4.24 1xdoA1 ASP 88 HB2 -0.00 0.09 0.18 -0.04 2.71 2.94 1xdoA1 ASP 88 HB3 -0.00 0.08 0.13 -0.04 2.70 2.87 1xdoA1 GLN 89 H 0.02 0.56 -0.29 -0.55 8.47 8.22 1xdoA1 GLN 89 HA 0.02 -0.01 0.46 -0.75 4.36 4.08 1xdoA1 GLN 89 HB2 0.01 0.15 0.07 -0.04 2.15 2.34 1xdoA1 GLN 89 HB3 0.01 -0.05 0.06 -0.04 2.02 2.00 1xdoA1 GLN 89 HG2 0.01 0.17 0.02 -0.04 2.40 2.56 1xdoA1 GLN 89 HG3 0.01 -0.02 -0.02 -0.04 2.39 2.32 1xdoA1 GLN 89 HE21 0.00 -0.03 -0.00 -0.04 6.97 6.90 1xdoA1 GLN 89 HE22 0.00 0.01 -0.01 -0.04 7.69 7.66 1xdoA1 GLU 90 H 0.02 0.39 -0.27 -0.55 8.60 8.19 1xdoA1 GLU 90 HA -0.03 0.00 0.52 -0.75 4.29 4.04 1xdoA1 GLU 90 HB2 -0.01 0.15 0.33 -0.04 2.09 2.52 1xdoA1 GLU 90 HB3 -0.06 -0.04 -0.03 -0.04 1.99 1.82 1xdoA1 GLU 90 HG2 -0.05 -0.05 0.06 -0.04 2.34 2.26 1xdoA1 GLU 90 HG3 -0.02 -0.02 0.06 -0.04 2.34 2.32 1xdoA1 PHE 91 H 0.10 0.70 -0.01 -0.55 8.34 8.57 1xdoA1 PHE 91 HA -0.23 0.02 0.44 -0.75 4.62 4.08 1xdoA1 PHE 91 HB2 -0.18 -0.01 0.05 -0.04 3.15 2.96 1xdoA1 PHE 91 HB3 -0.12 0.17 0.18 -0.04 3.06 3.25 1xdoA1 PHE 91 HD2 -0.38 0.03 -0.17 -0.04 7.28 6.72 1xdoA1 PHE 91 HE2 -0.50 0.04 -0.03 -0.04 7.38 6.86 1xdoA1 PHE 91 HZ -0.41 -0.00 -0.06 -0.04 7.32 6.80 1xdoA1 ASP 92 H 0.14 0.55 -0.20 -0.55 8.40 8.34 1xdoA1 ASP 92 HA 0.14 -0.04 0.34 -0.75 4.63 4.30 1xdoA1 ASP 92 HB2 0.05 0.17 0.19 -0.04 2.71 3.08 1xdoA1 ASP 92 HB3 0.07 -0.05 0.00 -0.04 2.70 2.68 1xdoA1 GLY 93 H -0.02 0.38 -0.31 -0.55 8.43 7.93 1xdoA1 GLY 93 HA2 -0.03 -0.02 0.42 -0.51 4.01 3.87 1xdoA1 GLY 93 HA3 -0.05 0.07 0.35 -0.51 4.01 3.87 1xdoA1 LEU 94 H -0.15 0.50 -0.02 -0.55 8.37 8.16 1xdoA1 LEU 94 HA -0.13 -0.01 0.38 -0.75 4.35 3.84 1xdoA1 LEU 94 HB2 -0.31 0.14 0.22 -0.04 1.64 1.65 1xdoA1 LEU 94 HB3 -0.27 0.00 -0.05 -0.04 1.64 1.28 1xdoA1 LEU 94 HG -0.15 -0.02 0.03 -0.04 1.64 1.46 1xdoA1 LEU 94 HD13 -0.22 -0.01 -0.06 -0.04 0.93 0.59 1xdoA1 LEU 94 HD23 -0.13 -0.00 -0.08 -0.04 0.89 0.64 1xdoA1 TYR 95 H -0.26 0.60 -0.06 -0.55 8.29 8.01 1xdoA1 TYR 95 HA -0.19 0.01 0.35 -0.75 4.56 3.97 1xdoA1 TYR 95 HB2 -0.47 0.00 0.08 -0.04 3.06 2.63 1xdoA1 TYR 95 HB3 -0.15 0.11 0.09 -0.04 2.98 2.99 1xdoA1 TYR 95 HD2 0.07 0.03 -0.02 -0.04 7.15 7.20 1xdoA1 TYR 95 HE2 0.29 -0.02 -0.03 -0.04 6.85 7.05 1xdoA1 ASN 96 H -0.05 0.52 -0.30 -0.55 8.53 8.15 1xdoA1 ASN 96 HA -0.25 -0.03 0.49 -0.75 4.76 4.22 1xdoA1 ASN 96 HB2 -0.05 0.27 0.28 -0.04 2.88 3.35 1xdoA1 ASN 96 HB3 -0.06 -0.08 0.03 -0.04 2.79 2.63 1xdoA1 ASN 96 HD21 0.07 -0.13 -0.00 -0.04 7.03 6.92 1xdoA1 ASN 96 HD22 0.02 0.08 -0.02 -0.04 7.74 7.78 1xdoA1 GLU 97 H -0.11 0.63 0.10 -0.55 8.60 8.67 1xdoA1 GLU 97 HA -0.10 -0.04 0.45 -0.75 4.29 3.85 1xdoA1 GLU 97 HB2 -0.08 -0.03 0.12 -0.04 2.09 2.05 1xdoA1 GLU 97 HB3 -0.11 0.15 0.24 -0.04 1.99 2.23 1xdoA1 GLU 97 HG2 -0.09 -0.02 -0.24 -0.04 2.34 1.95 1xdoA1 GLU 97 HG3 -0.08 -0.06 0.04 -0.04 2.34 2.20 1xdoA1 LEU 98 H -0.15 0.87 -0.06 -0.55 8.37 8.47 1xdoA1 LEU 98 HA -0.13 0.02 0.43 -0.75 4.35 3.92 1xdoA1 LEU 98 HB2 -0.13 0.07 0.08 -0.04 1.64 1.61 1xdoA1 LEU 98 HB3 -0.13 -0.06 -0.03 -0.04 1.64 1.38 1xdoA1 LEU 98 HG -0.11 0.03 -0.04 -0.04 1.64 1.47 1xdoA1 LEU 98 HD13 -0.06 -0.01 -0.15 -0.04 0.93 0.67 1xdoA1 LEU 98 HD23 -0.09 0.04 0.00 -0.04 0.89 0.81 1xdoA1 LEU 99 H -0.30 0.57 -0.17 -0.55 8.37 7.93 1xdoA1 LEU 99 HA -0.24 -0.02 0.46 -0.75 4.35 3.79 1xdoA1 LEU 99 HB2 -0.31 0.18 0.29 -0.04 1.64 1.76 1xdoA1 LEU 99 HB3 -0.22 -0.08 0.06 -0.04 1.64 1.36 1xdoA1 LEU 99 HG -1.07 0.28 0.13 -0.04 1.64 0.94 1xdoA1 LEU 99 HD13 -0.55 -0.04 0.00 -0.04 0.93 0.30 1xdoA1 LEU 99 HD23 -0.17 -0.03 0.05 -0.04 0.89 0.71 1xdoA1 LEU 100 H -0.16 0.56 -0.12 -0.55 8.37 8.11 1xdoA1 LEU 100 HA -0.12 -0.02 0.44 -0.75 4.35 3.89 1xdoA1 LEU 100 HB2 -0.10 0.24 0.26 -0.04 1.64 1.99 1xdoA1 LEU 100 HB3 -0.08 -0.07 0.04 -0.04 1.64 1.49 1xdoA1 LEU 100 HG -0.10 0.24 0.10 -0.04 1.64 1.84 1xdoA1 LEU 100 HD13 -0.06 -0.02 0.02 -0.04 0.93 0.83 1xdoA1 LEU 100 HD23 -0.05 -0.03 0.03 -0.04 0.89 0.80 1xdoA1 GLU 101 H -0.13 0.64 0.03 -0.55 8.60 8.59 1xdoA1 GLU 101 HA -0.11 -0.03 0.40 -0.75 4.29 3.80 1xdoA1 GLU 101 HB2 -0.10 0.05 0.15 -0.04 2.09 2.15 1xdoA1 GLU 101 HB3 -0.12 0.10 0.15 -0.04 1.99 2.08 1xdoA1 GLU 101 HG2 -0.09 -0.04 -0.12 -0.04 2.34 2.05 1xdoA1 GLU 101 HG3 -0.08 -0.05 0.08 -0.04 2.34 2.24 1xdoA1 MET 102 H -0.18 0.73 -0.22 -0.55 8.47 8.26 1xdoA1 MET 102 HA -0.15 -0.04 0.44 -0.75 4.52 4.01 1xdoA1 MET 102 HB2 -0.21 0.17 0.20 -0.04 2.15 2.27 1xdoA1 MET 102 HB3 -0.19 -0.08 -0.05 -0.04 2.03 1.67 1xdoA1 MET 102 HG2 -0.16 -0.09 -0.00 -0.04 2.63 2.35 1xdoA1 MET 102 HG3 -0.20 0.17 0.00 -0.04 2.56 2.50 1xdoA1 MET 102 HE3 -0.29 -0.01 -0.06 -0.04 2.10 1.70 1xdoA1 ALA 103 H -0.30 0.46 -0.13 -0.55 8.40 7.89 1xdoA1 ALA 103 HA -1.18 0.31 0.54 -0.75 4.34 3.25 1xdoA1 ALA 103 HB3 -0.43 0.01 0.17 -0.04 1.41 1.13 1xdoA1 ARG 104 H -0.18 0.46 -0.13 -0.55 8.46 8.06 1xdoA1 ARG 104 HA -0.06 -0.02 0.43 -0.75 4.34 3.93 1xdoA1 ARG 104 HB2 -0.09 0.26 0.18 -0.04 1.90 2.21 1xdoA1 ARG 104 HB3 -0.06 -0.07 0.06 -0.04 1.80 1.69 1xdoA1 ARG 104 HG2 -0.05 -0.07 0.05 -0.04 1.67 1.56 1xdoA1 ARG 104 HG3 -0.09 0.11 0.03 -0.04 1.67 1.69 1xdoA1 ARG 104 HD2 -0.07 0.03 0.05 -0.04 3.22 3.18 1xdoA1 ARG 104 HD3 -0.05 -0.04 0.02 -0.04 3.22 3.11 1xdoA1 ASN 105 H -0.14 0.39 -0.46 -0.55 8.53 7.77 1xdoA1 ASN 105 HA -0.05 0.08 0.72 -0.75 4.76 4.76 1xdoA1 ASN 105 HB2 -0.09 0.14 0.17 -0.04 2.88 3.05 1xdoA1 ASN 105 HB3 -0.05 -0.11 0.20 -0.04 2.79 2.79 1xdoA1 ASN 105 HD21 -0.07 -0.08 -0.01 -0.04 7.03 6.82 1xdoA1 ASN 105 HD22 -0.10 0.36 0.07 -0.04 7.74 8.03 1xdoA1 GLN 106 H -0.11 0.56 -0.56 -0.55 8.47 7.81 1xdoA1 GLN 106 HA 0.23 0.02 0.28 -0.75 4.36 4.13 1xdoA1 GLN 106 HB2 0.03 0.29 0.19 -0.04 2.15 2.62 1xdoA1 GLN 106 HB3 0.10 -0.04 0.03 -0.04 2.02 2.06 1xdoA1 GLN 106 HG2 0.02 0.00 -0.47 -0.04 2.40 1.91 1xdoA1 GLN 106 HG3 0.03 -0.06 -0.15 -0.04 2.39 2.18 1xdoA1 GLN 106 HE21 0.10 -0.10 0.01 -0.04 6.97 6.93 1xdoA1 GLN 106 HE22 0.03 0.23 -0.08 -0.04 7.69 7.83 1xdoA1 ILE 107 H -0.28 0.54 -0.02 -0.55 8.25 7.95 1xdoA1 ILE 107 HA 0.07 0.32 1.00 -0.75 4.18 4.81 1xdoA1 ILE 107 HB -0.12 -0.05 -0.08 -0.04 1.89 1.60 1xdoA1 ILE 107 HG23 0.04 -0.03 -0.10 -0.04 0.93 0.80 1xdoA1 PHE 108 H 0.20 0.73 0.27 -0.55 8.34 8.99 1xdoA1 PHE 108 HA -0.01 0.16 0.83 -0.75 4.62 4.85 1xdoA1 PHE 108 HB2 -0.03 -0.07 0.03 -0.04 3.15 3.04 1xdoA1 PHE 108 HB3 -0.02 -0.03 -0.08 -0.04 3.06 2.89 1xdoA1 PHE 108 HD2 -0.03 -0.01 -0.36 -0.04 7.28 6.84 1xdoA1 PHE 108 HE2 -0.03 -0.02 -0.10 -0.04 7.38 7.18 1xdoA1 PHE 108 HZ -0.03 0.02 -0.03 -0.04 7.32 7.24 1xdoA1 LEU 109 H 0.04 0.22 0.04 -0.55 8.37 8.12 1xdoA1 LEU 109 HA 0.13 0.23 0.71 -0.75 4.35 4.67 1xdoA1 LEU 109 HB2 0.13 0.02 0.05 -0.04 1.64 1.80 1xdoA1 LEU 109 HB3 0.09 -0.02 0.20 -0.04 1.64 1.88 1xdoA1 LEU 109 HG 0.20 -0.05 -0.10 -0.04 1.64 1.64 1xdoA1 LEU 109 HD13 0.30 0.03 -0.13 -0.04 0.93 1.10 1xdoA1 LEU 109 HD23 0.37 -0.00 -0.04 -0.04 0.89 1.18 1xdoA1 ILE 110 H 0.10 0.65 0.31 -0.55 8.25 8.76 1xdoA1 ILE 110 HA 0.09 0.15 0.88 -0.75 4.18 4.55 1xdoA1 ILE 110 HB 0.04 -0.05 0.02 -0.04 1.89 1.85 1xdoA1 ILE 110 HG23 0.09 0.01 -0.20 -0.04 0.93 0.79 1xdoA1 ASN 111 H 0.07 0.12 0.14 -0.55 8.53 8.30 1xdoA1 ASN 111 HA 0.09 0.22 0.93 -0.75 4.76 5.24 1xdoA1 ASN 111 HB2 0.13 -0.06 0.17 -0.04 2.88 3.08 1xdoA1 ASN 111 HB3 0.14 0.10 0.02 -0.04 2.79 3.02 1xdoA1 ASN 111 HD21 0.07 0.06 -0.00 -0.04 7.03 7.12 1xdoA1 ASN 111 HD22 0.11 0.07 0.02 -0.04 7.74 7.90 1xdoA1 GLU 112 H 0.09 0.15 0.15 -0.55 8.60 8.44 1xdoA1 GLU 112 HA -0.07 0.10 0.32 -0.75 4.29 3.89 1xdoA1 GLU 112 HB2 0.16 0.05 0.11 -0.04 2.09 2.37 1xdoA1 GLU 112 HB3 0.12 0.09 0.20 -0.04 1.99 2.36 1xdoA1 GLU 112 HG2 0.12 0.06 -0.39 -0.04 2.34 2.09 1xdoA1 GLU 112 HG3 0.19 0.08 -0.17 -0.04 2.34 2.39 1xdoA1 ARG 113 H 0.05 0.00 -0.25 -0.55 8.46 7.71 1xdoA1 ARG 113 HA 0.03 0.17 0.56 -0.75 4.34 4.35 1xdoA1 ARG 113 HB2 0.04 -0.06 0.03 -0.04 1.90 1.88 1xdoA1 ARG 113 HB3 0.03 0.06 0.05 -0.04 1.80 1.91 1xdoA1 ARG 113 HG2 0.05 0.07 0.02 -0.04 1.67 1.77 1xdoA1 ARG 113 HG3 0.06 -0.08 -0.01 -0.04 1.67 1.60 1xdoA1 ARG 113 HD2 0.03 0.04 0.01 -0.04 3.22 3.26 1xdoA1 ARG 113 HD3 0.03 0.01 0.01 -0.04 3.22 3.24 1xdoA1 GLN 114 H 0.01 0.23 -0.32 -0.55 8.47 7.84 1xdoA1 GLN 114 HA -0.00 0.21 0.72 -0.75 4.36 4.53 1xdoA1 GLN 114 HB2 0.01 0.01 0.04 -0.04 2.15 2.17 1xdoA1 GLN 114 HB3 0.01 0.04 0.14 -0.04 2.02 2.16 1xdoA1 GLN 114 HG2 0.03 0.05 -0.07 -0.04 2.40 2.38 1xdoA1 GLN 114 HG3 0.04 -0.16 0.06 -0.04 2.39 2.29 1xdoA1 GLN 114 HE21 0.06 0.07 0.03 -0.04 6.97 7.08 1xdoA1 GLN 114 HE22 0.04 0.04 0.02 -0.04 7.69 7.75 1xdoA1 LEU 115 H -0.08 0.20 -0.48 -0.55 8.37 7.47 1xdoA1 LEU 115 HA -0.07 0.05 0.41 -0.75 4.35 3.99 1xdoA1 LEU 115 HB2 -0.24 0.11 0.02 -0.04 1.64 1.49 1xdoA1 LEU 115 HB3 -0.14 -0.14 0.05 -0.04 1.64 1.38 1xdoA1 LEU 115 HG -0.15 0.05 -0.06 -0.04 1.64 1.44 1xdoA1 LEU 115 HD13 -0.56 0.01 -0.02 -0.04 0.93 0.32 1xdoA1 LEU 115 HD23 -0.05 -0.02 -0.14 -0.04 0.89 0.64 1xdoA1 SER 116 H -0.05 0.03 0.21 -0.55 8.46 8.10 1xdoA1 SER 116 HA -0.03 0.28 0.69 -0.75 4.49 4.68 1xdoA1 SER 116 HB2 -0.03 0.09 0.13 -0.04 3.95 4.09 1xdoA1 SER 116 HB3 -0.06 0.13 0.14 -0.04 3.93 4.10 1xdoA1 VAL 117 H 0.00 0.25 0.12 -0.55 8.24 8.06 1xdoA1 VAL 117 HA 0.04 0.11 0.39 -0.75 4.13 3.91 1xdoA1 VAL 117 HB 0.02 0.03 0.12 -0.04 2.12 2.25 1xdoA1 VAL 117 HG13 0.04 0.01 0.13 -0.04 0.97 1.12 1xdoA1 VAL 117 HG23 0.02 0.02 0.08 -0.04 0.95 1.02 1xdoA1 ASN 118 H 0.02 -0.01 -1.21 -0.55 8.53 6.79 1xdoA1 ASN 118 HA 0.07 0.23 0.80 -0.75 4.76 5.10 1xdoA1 ASN 118 HB2 0.02 0.03 -0.20 -0.04 2.88 2.69 1xdoA1 ASN 118 HB3 0.00 -0.02 -0.04 -0.04 2.79 2.69 1xdoA1 ASN 118 HD21 0.03 0.04 -0.10 -0.04 7.03 6.96 1xdoA1 ASN 118 HD22 -0.01 0.02 -0.20 -0.04 7.74 7.51 1xdoA1 GLN 119 H 0.02 0.02 0.11 -0.55 8.47 8.07 1xdoA1 GLN 119 HA 0.15 0.19 0.49 -0.75 4.36 4.42 1xdoA1 GLN 119 HB2 -0.02 -0.07 0.13 -0.04 2.15 2.16 1xdoA1 GLN 119 HB3 0.00 0.08 0.08 -0.04 2.02 2.14 1xdoA1 GLN 119 HG2 -0.12 0.29 0.05 -0.04 2.40 2.58 1xdoA1 GLN 119 HG3 -0.05 -0.17 0.16 -0.04 2.39 2.29 1xdoA1 GLN 119 HE21 -0.12 0.00 -0.03 -0.04 6.97 6.79 1xdoA1 GLN 119 HE22 -0.15 0.34 -0.02 -0.04 7.69 7.83 1xdoA1 GLN 120 H 0.04 0.38 -0.07 -0.55 8.47 8.28 1xdoA1 GLN 120 HA -0.02 0.07 0.36 -0.75 4.36 4.02 1xdoA1 GLN 120 HB2 0.14 -0.08 0.00 -0.04 2.15 2.17 1xdoA1 GLN 120 HB3 0.33 0.05 -0.02 -0.04 2.02 2.34 1xdoA1 GLN 120 HG2 -0.23 -0.03 -0.02 -0.04 2.40 2.08 1xdoA1 GLN 120 HG3 -0.01 0.55 0.08 -0.04 2.39 2.96 1xdoA1 GLN 120 HE21 0.09 0.00 -0.06 -0.04 6.97 6.97 1xdoA1 GLN 120 HE22 -0.09 0.04 -0.08 -0.04 7.69 7.52 1xdoA1 ASN 121 H 0.16 0.13 -0.32 -0.55 8.53 7.95 1xdoA1 ASN 121 HA 0.16 0.02 0.31 -0.75 4.76 4.50 1xdoA1 ASN 121 HB2 0.15 0.17 0.02 -0.04 2.88 3.17 1xdoA1 ASN 121 HB3 0.13 0.00 0.05 -0.04 2.79 2.94 1xdoA1 ASN 121 HD21 0.08 0.05 -0.01 -0.04 7.03 7.11 1xdoA1 ASN 121 HD22 0.09 0.04 0.02 -0.04 7.74 7.85 1xdoA1 TRP 122 H 0.33 0.12 -0.81 -0.55 7.97 7.07 1xdoA1 TRP 122 HA 0.09 0.06 0.51 -0.75 4.62 4.53 1xdoA1 TRP 122 HB2 0.02 0.04 0.12 -0.04 3.23 3.36 1xdoA1 TRP 122 HB3 0.02 0.08 0.24 -0.04 3.23 3.53 1xdoA1 TRP 122 HD1 -0.01 -0.00 0.02 -0.04 7.22 7.18 1xdoA1 TRP 122 HE1 -0.03 0.01 0.00 -0.04 10.20 10.15 1xdoA1 TRP 122 HE3 -0.04 0.01 -0.18 -0.04 7.59 7.34 1xdoA1 TRP 122 HZ2 -0.09 0.01 -0.01 -0.04 7.44 7.32 1xdoA1 TRP 122 HZ3 -0.40 -0.06 -0.16 -0.04 7.13 6.48 1xdoA1 TRP 122 HH2 -0.58 0.02 -0.05 -0.04 7.19 6.54 1xdoA1 LEU 123 H 0.36 0.76 0.12 -0.55 8.37 9.06 1xdoA1 LEU 123 HA 0.06 0.02 0.42 -0.75 4.35 4.10 1xdoA1 LEU 123 HB2 0.28 0.13 0.21 -0.04 1.64 2.23 1xdoA1 LEU 123 HB3 0.32 -0.03 -0.07 -0.04 1.64 1.82 1xdoA1 LEU 123 HG 0.37 0.03 -0.03 -0.04 1.64 1.98 1xdoA1 LEU 123 HD13 0.12 -0.02 -0.07 -0.04 0.93 0.92 1xdoA1 LEU 123 HD23 0.26 -0.01 -0.06 -0.04 0.89 1.04 1xdoA1 ARG 124 H 0.23 0.56 -0.03 -0.55 8.46 8.67 1xdoA1 ARG 124 HA 0.12 -0.01 0.34 -0.75 4.34 4.03 1xdoA1 ARG 124 HB2 0.11 0.09 0.04 -0.04 1.90 2.10 1xdoA1 ARG 124 HB3 0.05 -0.02 0.01 -0.04 1.80 1.81 1xdoA1 ARG 124 HG2 0.07 -0.04 0.01 -0.04 1.67 1.67 1xdoA1 ARG 124 HG3 0.26 0.36 0.02 -0.04 1.67 2.27 1xdoA1 ARG 124 HD2 0.08 -0.02 -0.09 -0.04 3.22 3.15 1xdoA1 ARG 124 HD3 0.11 -0.01 -0.08 -0.04 3.22 3.19 1xdoA1 HIS 125 H 0.11 0.35 -0.46 -0.55 8.41 7.87 1xdoA1 HIS 125 HA -0.00 -0.00 0.37 -0.75 4.63 4.25 1xdoA1 HIS 125 HB2 -0.05 0.14 0.16 -0.04 3.26 3.47 1xdoA1 HIS 125 HB3 -0.26 0.13 0.13 -0.04 3.20 3.15 1xdoA1 HIS 125 HD2 0.01 -0.01 0.01 -0.04 6.97 6.94 1xdoA1 HIS 125 HE1 0.01 -0.00 -0.03 -0.04 7.75 7.69 1xdoA1 TYR 126 H -0.23 0.59 -0.01 -0.55 8.29 8.09 1xdoA1 TYR 126 HA -0.19 0.01 0.38 -0.75 4.56 4.00 1xdoA1 TYR 126 HB2 -1.55 0.04 0.11 -0.04 3.06 1.63 1xdoA1 TYR 126 HB3 -0.50 0.05 0.25 -0.04 2.98 2.73 1xdoA1 TYR 126 HD2 -0.27 0.00 -0.07 -0.04 7.15 6.77 1xdoA1 TYR 126 HE2 -0.15 -0.01 -0.08 -0.04 6.85 6.58 1xdoA1 PHE 127 H 0.24 1.04 -0.08 -0.55 8.34 8.98 1xdoA1 PHE 127 HA -0.09 -0.12 0.38 -0.75 4.62 4.04 1xdoA1 PHE 127 HB2 0.11 -0.03 -0.02 -0.04 3.15 3.17 1xdoA1 PHE 127 HB3 0.04 0.17 0.13 -0.04 3.06 3.36 1xdoA1 PHE 127 HD2 0.04 0.04 -0.20 -0.04 7.28 7.11 1xdoA1 PHE 127 HE2 0.02 0.05 -0.14 -0.04 7.38 7.27 1xdoA1 PHE 127 HZ 0.00 0.13 -0.09 -0.04 7.32 7.32 1xdoA1 LYS 128 H 0.19 0.68 0.02 -0.55 8.42 8.75 1xdoA1 LYS 128 HA 0.00 -0.03 0.44 -0.75 4.32 3.98 1xdoA1 LYS 128 HB2 -0.06 0.11 0.15 -0.04 1.87 2.03 1xdoA1 LYS 128 HB3 -0.04 -0.03 0.05 -0.04 1.79 1.72 1xdoA1 LYS 128 HG2 0.14 -0.02 0.05 -0.04 1.46 1.60 1xdoA1 LYS 128 HG3 0.21 0.06 0.10 -0.04 1.46 1.79 1xdoA1 LYS 128 HD2 -0.06 0.01 -0.04 -0.04 1.69 1.56 1xdoA1 LYS 128 HD3 -0.02 -0.02 0.00 -0.04 1.68 1.60 1xdoA1 LYS 128 HE2 0.03 0.02 0.01 -0.04 2.99 3.00 1xdoA1 LYS 128 HE3 0.03 -0.03 -0.01 -0.04 2.99 2.94 1xdoA1 GLN 129 H -0.03 0.48 -0.34 -0.55 8.47 8.04 1xdoA1 GLN 129 HA -0.18 0.12 0.73 -0.75 4.36 4.28 1xdoA1 GLN 129 HB2 0.22 0.09 0.08 -0.04 2.15 2.51 1xdoA1 GLN 129 HB3 -0.16 -0.06 0.10 -0.04 2.02 1.86 1xdoA1 GLN 129 HG2 -0.09 0.03 -0.02 -0.04 2.40 2.28 1xdoA1 GLN 129 HG3 0.21 -0.06 -0.02 -0.04 2.39 2.48 1xdoA1 GLN 129 HE21 -0.08 -0.03 -0.05 -0.04 6.97 6.77 1xdoA1 GLN 129 HE22 -0.14 -0.02 -0.14 -0.04 7.69 7.34 1xdoA1 TYR 130 H -0.19 0.20 -0.07 -0.55 8.29 7.68 1xdoA1 TYR 130 HA -0.19 0.20 0.95 -0.75 4.56 4.76 1xdoA1 TYR 130 HB2 -0.83 0.02 0.03 -0.04 3.06 2.24 1xdoA1 TYR 130 HB3 -0.29 -0.04 -0.03 -0.04 2.98 2.57 1xdoA1 TYR 130 HD2 -0.18 0.04 -0.10 -0.04 7.15 6.88 1xdoA1 TYR 130 HE2 0.01 -0.04 -0.03 -0.04 6.85 6.75 1xdoA1 LEU 131 H -0.40 0.23 0.27 -0.55 8.37 7.93 1xdoA1 LEU 131 HA -0.06 0.16 0.69 -0.75 4.35 4.40 1xdoA1 LEU 131 HB2 -0.78 -0.01 0.13 -0.04 1.64 0.94 1xdoA1 LEU 131 HB3 -0.15 -0.03 -0.04 -0.04 1.64 1.38 1xdoA1 LEU 131 HG -0.37 0.03 -0.06 -0.04 1.64 1.21 1xdoA1 LEU 131 HD13 0.35 -0.02 -0.09 -0.04 0.93 1.13 1xdoA1 LEU 131 HD23 0.02 0.02 -0.18 -0.04 0.89 0.72 1xdoA1 ARG 132 H -1.04 0.72 0.15 -0.55 8.46 7.74 1xdoA1 ARG 132 HA -0.61 0.01 0.31 -0.75 4.34 3.29 1xdoA1 ARG 132 HB2 -0.39 -0.04 0.03 -0.04 1.90 1.45 1xdoA1 ARG 132 HB3 -0.27 0.08 0.09 -0.04 1.80 1.65 1xdoA1 ARG 132 HG2 -0.07 0.03 -0.32 -0.04 1.67 1.27 1xdoA1 ARG 132 HG3 0.13 -0.00 -0.00 -0.04 1.67 1.76 1xdoA1 ARG 132 HD2 -0.08 0.03 -0.03 -0.04 3.22 3.10 1xdoA1 ARG 132 HD3 0.01 -0.02 -0.05 -0.04 3.22 3.12 1xdoA1 GLN 133 H -0.28 0.15 -0.36 -0.55 8.47 7.43 1xdoA1 GLN 133 HA -0.17 0.03 0.26 -0.75 4.36 3.73 1xdoA1 GLN 133 HB2 -0.27 -0.03 0.04 -0.04 2.15 1.84 1xdoA1 GLN 133 HB3 -0.24 -0.00 0.01 -0.04 2.02 1.75 1xdoA1 GLN 133 HG2 -0.41 0.09 -0.21 -0.04 2.40 1.83 1xdoA1 GLN 133 HG3 -1.13 0.02 -0.33 -0.04 2.39 0.90 1xdoA1 GLN 133 HE21 -0.16 -0.04 -0.03 -0.04 6.97 6.70 1xdoA1 GLN 133 HE22 -0.55 -0.02 -0.09 -0.04 7.69 6.99 1xdoA1 HIS 134 H -0.16 0.72 -0.42 -0.55 8.41 8.01 1xdoA1 HIS 134 HA -0.02 0.11 0.81 -0.75 4.63 4.78 1xdoA1 HIS 134 HB2 -0.05 0.11 0.07 -0.04 3.26 3.35 1xdoA1 HIS 134 HB3 -0.01 -0.12 0.13 -0.04 3.20 3.15 1xdoA1 HIS 134 HD2 -0.08 0.15 0.09 -0.04 6.97 7.09 1xdoA1 HIS 134 HE1 -0.01 -0.03 -0.03 -0.04 7.75 7.63 1xdoA1 ILE 135 H -0.02 0.68 -0.08 -0.55 8.25 8.28 1xdoA1 ILE 135 HA 0.09 0.08 0.95 -0.75 4.18 4.55 1xdoA1 ILE 135 HB 0.16 0.00 0.10 -0.04 1.89 2.11 1xdoA1 ILE 135 HG23 0.17 -0.02 -0.14 -0.04 0.93 0.90 1xdoA1 THR 136 H 0.07 0.21 0.06 -0.55 8.28 8.07 1xdoA1 THR 136 HA -0.01 0.22 0.89 -0.75 4.39 4.75 1xdoA1 THR 136 HB 0.04 -0.05 0.07 -0.04 4.32 4.34 1xdoA1 THR 136 HG23 -0.01 0.03 -0.10 -0.04 1.22 1.11 1xdoA1 PRO 137 HA 0.13 0.17 0.41 -0.51 4.44 4.64 1xdoA1 PRO 137 HB2 0.07 -0.03 -0.06 -0.04 2.28 2.22 1xdoA1 PRO 137 HB3 0.20 -0.03 -0.07 -0.04 2.02 2.08 1xdoA1 PRO 137 HG2 -0.54 0.09 -0.02 -0.04 2.03 1.52 1xdoA1 PRO 137 HG3 -0.60 -0.01 -0.06 -0.04 2.03 1.33 1xdoA1 PRO 137 HD2 -0.07 0.08 0.15 -0.04 3.68 3.79 1xdoA1 PRO 137 HD3 -0.10 0.28 0.19 -0.04 3.65 3.97 1xdoA1 ILE 138 H 0.18 0.67 0.39 -0.55 8.25 8.94 1xdoA1 ILE 138 HA 0.13 0.16 0.86 -0.75 4.18 4.57 1xdoA1 ILE 138 HB 0.17 -0.12 0.20 -0.04 1.89 2.11 1xdoA1 ILE 138 HG23 0.26 -0.01 -0.16 -0.04 0.93 0.98 1xdoA1 LEU 139 H 0.11 0.19 0.08 -0.55 8.37 8.20 1xdoA1 LEU 139 HA 0.14 0.11 0.78 -0.75 4.35 4.63 1xdoA1 LEU 139 HB2 0.10 -0.03 0.09 -0.04 1.64 1.75 1xdoA1 LEU 139 HB3 0.14 0.04 -0.03 -0.04 1.64 1.76 1xdoA1 LEU 139 HG 0.16 0.04 -0.13 -0.04 1.64 1.67 1xdoA1 LEU 139 HD13 0.20 0.01 -0.04 -0.04 0.93 1.06 1xdoA1 LEU 139 HD23 0.30 0.01 -0.14 -0.04 0.89 1.02 1xdoA1 ILE 140 H 0.11 0.69 0.36 -0.55 8.25 8.87 1xdoA1 ILE 140 HA 0.09 0.09 0.80 -0.75 4.18 4.40 1xdoA1 ILE 140 HB 0.14 -0.00 0.17 -0.04 1.89 2.16 1xdoA1 ILE 140 HG23 0.04 -0.00 -0.14 -0.04 0.93 0.79 1xdoA1 ASN 141 H 0.06 0.15 0.18 -0.55 8.53 8.38 1xdoA1 ASN 141 HA 0.05 0.25 0.89 -0.75 4.76 5.19 1xdoA1 ASN 141 HB2 0.04 -0.06 0.07 -0.04 2.88 2.89 1xdoA1 ASN 141 HB3 0.03 -0.01 0.12 -0.04 2.79 2.89 1xdoA1 ASN 141 HD21 0.06 0.03 -0.10 -0.04 7.03 6.99 1xdoA1 ASN 141 HD22 0.04 0.02 -0.08 -0.04 7.74 7.68 1xdoA1 PRO 142 HA 0.02 0.13 0.41 -0.51 4.44 4.48 1xdoA1 PRO 142 HB2 0.01 0.05 0.03 -0.04 2.28 2.33 1xdoA1 PRO 142 HB3 0.01 0.03 0.13 -0.04 2.02 2.16 1xdoA1 PRO 142 HG2 0.01 -0.00 0.06 -0.04 2.03 2.06 1xdoA1 PRO 142 HG3 0.01 0.06 0.08 -0.04 2.03 2.15 1xdoA1 PRO 142 HD2 0.03 0.07 0.24 -0.04 3.68 3.98 1xdoA1 PRO 142 HD3 0.02 0.17 0.22 -0.04 3.65 4.02 1xdoA1 ASP 143 H 0.02 -0.03 -0.36 -0.55 8.40 7.48 1xdoA1 ASP 143 HA 0.01 0.23 0.79 -0.75 4.63 4.91 1xdoA1 ASP 143 HB2 0.00 0.01 0.05 -0.04 2.71 2.74 1xdoA1 ASP 143 HB3 0.00 -0.01 -0.02 -0.04 2.70 2.64 1xdoA1 THR 144 H 0.03 0.08 -0.16 -0.55 8.28 7.68 1xdoA1 THR 144 HA 0.04 0.02 0.44 -0.75 4.39 4.13 1xdoA1 THR 144 HB 0.08 0.08 0.17 -0.04 4.32 4.61 1xdoA1 THR 144 HG23 0.20 0.02 -0.03 -0.04 1.22 1.37 1xdoA1 ASP 145 H 0.17 0.13 0.08 -0.55 8.40 8.23 1xdoA1 ASP 145 HA 0.04 0.28 1.02 -0.75 4.63 5.21 1xdoA1 ASP 145 HB2 0.03 0.00 0.11 -0.04 2.71 2.82 1xdoA1 ASP 145 HB3 0.04 0.14 -0.02 -0.04 2.70 2.82 1xdoA1 LEU 146 H -0.01 0.25 -0.12 -0.55 8.37 7.95 1xdoA1 LEU 146 HA -0.67 -0.03 0.21 -0.75 4.35 3.12 1xdoA1 LEU 146 HB2 -0.21 0.14 -0.16 -0.04 1.64 1.36 1xdoA1 LEU 146 HB3 -0.37 0.00 -0.12 -0.04 1.64 1.11 1xdoA1 LEU 146 HG -0.08 0.02 -0.05 -0.04 1.64 1.50 1xdoA1 LEU 146 HD13 -0.18 -0.00 -0.15 -0.04 0.93 0.56 1xdoA1 LEU 146 HD23 -0.12 -0.02 -0.12 -0.04 0.89 0.59 1xdoA1 VAL 147 H -0.10 0.22 -0.40 -0.55 8.24 7.41 1xdoA1 VAL 147 HA -0.12 0.02 0.26 -0.75 4.13 3.54 1xdoA1 VAL 147 HB -0.02 -0.08 0.00 -0.04 2.12 1.98 1xdoA1 VAL 147 HG13 -0.04 -0.01 -0.09 -0.04 0.97 0.79 1xdoA1 VAL 147 HG23 -0.05 -0.02 0.05 -0.04 0.95 0.89 1xdoA1 GLN 148 H 0.03 0.23 -0.21 -0.55 8.47 7.98 1xdoA1 GLN 148 HA -0.01 0.13 0.67 -0.75 4.36 4.40 1xdoA1 GLN 148 HB2 0.17 0.00 0.22 -0.04 2.15 2.51 1xdoA1 GLN 148 HB3 0.10 -0.01 0.14 -0.04 2.02 2.21 1xdoA1 GLN 148 HG2 0.02 0.03 0.01 -0.04 2.40 2.42 1xdoA1 GLN 148 HG3 0.03 -0.02 0.00 -0.04 2.39 2.36 1xdoA1 GLN 148 HE21 0.02 -0.02 0.02 -0.04 6.97 6.96 1xdoA1 GLN 148 HE22 0.03 0.01 0.02 -0.04 7.69 7.71 1xdoA1 PHE 149 H 0.43 0.04 0.10 -0.55 8.34 8.36 1xdoA1 PHE 149 HA -0.03 0.01 0.22 -0.75 4.62 4.07 1xdoA1 PHE 149 HB2 -0.02 -0.01 0.09 -0.04 3.15 3.18 1xdoA1 PHE 149 HB3 -0.02 -0.04 0.13 -0.04 3.06 3.09 1xdoA1 PHE 149 HD2 -0.02 -0.01 -0.05 -0.04 7.28 7.15 1xdoA1 PHE 149 HE2 -0.03 -0.08 -0.32 -0.04 7.38 6.92 1xdoA1 PHE 149 HZ -0.03 -0.03 -0.14 -0.04 7.32 7.07 1xdoA1 LEU 150 H -0.57 0.44 -0.67 -0.55 8.37 7.02 1xdoA1 LEU 150 HA -0.44 -0.13 0.41 -0.75 4.35 3.43 1xdoA1 LEU 150 HB2 -0.64 -0.04 -0.01 -0.04 1.64 0.91 1xdoA1 LEU 150 HB3 -0.32 0.12 -0.07 -0.04 1.64 1.33 1xdoA1 LEU 150 HG -0.34 0.09 -0.19 -0.04 1.64 1.17 1xdoA1 LEU 150 HD13 -0.94 -0.04 -0.08 -0.04 0.93 -0.17 1xdoA1 LEU 150 HD23 -0.30 -0.03 -0.18 -0.04 0.89 0.34 1xdoA1 LYS 151 H 0.05 0.01 0.18 -0.55 8.42 8.11 1xdoA1 LYS 151 HA -0.10 0.09 0.45 -0.75 4.32 4.00 1xdoA1 LYS 151 HB2 -0.14 -0.10 0.06 -0.04 1.87 1.65 1xdoA1 LYS 151 HB3 -0.70 0.02 0.01 -0.04 1.79 1.07 1xdoA1 LYS 151 HG2 0.01 0.04 0.15 -0.04 1.46 1.61 1xdoA1 LYS 151 HG3 -0.43 -0.05 0.04 -0.04 1.46 0.98 1xdoA1 LYS 151 HD2 -0.39 -0.04 0.03 -0.04 1.69 1.26 1xdoA1 LYS 151 HD3 -0.12 0.11 0.01 -0.04 1.68 1.63 1xdoA1 LYS 151 HE2 -0.06 -0.02 0.02 -0.04 2.99 2.89 1xdoA1 LYS 151 HE3 -0.01 0.05 0.04 -0.04 2.99 3.03 1xdoA1 ASP 152 H -0.02 0.13 0.21 -0.55 8.40 8.16 1xdoA1 ASP 152 HA 0.07 0.17 0.66 -0.75 4.63 4.77 1xdoA1 ASP 152 HB2 0.01 0.10 0.14 -0.04 2.71 2.93 1xdoA1 ASP 152 HB3 0.04 -0.05 0.19 -0.04 2.70 2.84 1xdoA1 ASP 153 H 0.13 0.66 0.44 -0.55 8.40 9.07 1xdoA1 ASP 153 HA 0.13 0.03 0.37 -0.75 4.63 4.40 1xdoA1 ASP 153 HB2 0.14 -0.02 -0.33 -0.04 2.71 2.47 1xdoA1 ASP 153 HB3 0.17 0.03 0.18 -0.04 2.70 3.04 1xdoA1 TYR 154 H 0.37 0.22 -0.45 -0.55 8.29 7.88 1xdoA1 TYR 154 HA 0.01 0.07 0.59 -0.75 4.56 4.47 1xdoA1 TYR 154 HB2 0.09 0.08 -0.05 -0.04 3.06 3.14 1xdoA1 TYR 154 HB3 -0.27 0.05 -0.01 -0.04 2.98 2.72 1xdoA1 TYR 154 HD2 -0.06 0.06 -0.14 -0.04 7.15 6.97 1xdoA1 TYR 154 HE2 0.00 -0.01 -0.02 -0.04 6.85 6.78 1xdoA1 THR 155 H -0.06 0.14 0.24 -0.55 8.28 8.05 1xdoA1 THR 155 HA 0.12 0.26 0.95 -0.75 4.39 4.97 1xdoA1 THR 155 HB 0.00 -0.07 0.16 -0.04 4.32 4.37 1xdoA1 THR 155 HG23 0.17 0.01 -0.03 -0.04 1.22 1.32 1xdoA1 TYR 156 H 0.25 0.74 0.45 -0.55 8.29 9.18 1xdoA1 TYR 156 HA 0.11 0.20 1.12 -0.75 4.56 5.24 1xdoA1 TYR 156 HB2 0.09 0.04 -0.00 -0.04 3.06 3.14 1xdoA1 TYR 156 HB3 0.08 -0.04 -0.11 -0.04 2.98 2.87 1xdoA1 TYR 156 HD2 0.08 0.01 -0.32 -0.04 7.15 6.88 1xdoA1 TYR 156 HE2 0.04 0.10 -0.07 -0.04 6.85 6.88 1xdoA1 LEU 157 H 0.23 0.78 0.35 -0.55 8.37 9.18 1xdoA1 LEU 157 HA 0.16 0.17 0.88 -0.75 4.35 4.80 1xdoA1 LEU 157 HB2 0.14 0.11 0.11 -0.04 1.64 1.95 1xdoA1 LEU 157 HB3 0.13 -0.02 -0.03 -0.04 1.64 1.68 1xdoA1 LEU 157 HG 0.08 -0.05 -0.16 -0.04 1.64 1.47 1xdoA1 LEU 157 HD13 0.11 0.01 -0.14 -0.04 0.93 0.87 1xdoA1 LEU 157 HD23 0.10 0.01 -0.10 -0.04 0.89 0.85 1xdoA1 ALA 158 H 0.17 0.96 0.35 -0.55 8.40 9.33 1xdoA1 ALA 158 HA 0.10 0.13 0.78 -0.75 4.34 4.60 1xdoA1 ALA 158 HB3 0.07 -0.01 0.04 -0.04 1.41 1.47 1xdoA1 VAL 159 H 0.07 0.98 0.46 -0.55 8.24 9.20 1xdoA1 VAL 159 HA 0.01 0.27 1.06 -0.75 4.13 4.71 1xdoA1 VAL 159 HB -0.18 0.00 0.07 -0.04 2.12 1.97 1xdoA1 VAL 159 HG13 -0.65 -0.02 -0.27 -0.04 0.97 -0.01 1xdoA1 VAL 159 HG23 0.08 0.00 -0.19 -0.04 0.95 0.79 1xdoA1 GLU 160 H 0.02 0.96 0.45 -0.55 8.60 9.48 1xdoA1 GLU 160 HA 0.22 0.22 0.93 -0.75 4.29 4.90 1xdoA1 GLU 160 HB2 0.33 0.01 -0.00 -0.04 2.09 2.39 1xdoA1 GLU 160 HB3 0.16 -0.15 0.21 -0.04 1.99 2.16 1xdoA1 GLU 160 HG2 0.07 0.01 -0.19 -0.04 2.34 2.19 1xdoA1 GLU 160 HG3 0.41 0.04 -0.04 -0.04 2.34 2.71 1xdoA1 ILE 161 H -0.16 0.86 0.31 -0.55 8.25 8.71 1xdoA1 ILE 161 HA -0.31 0.18 0.95 -0.75 4.18 4.25 1xdoA1 ILE 161 HB -0.18 -0.12 0.15 -0.04 1.89 1.71 1xdoA1 ILE 161 HG23 -0.05 0.00 -0.21 -0.04 0.93 0.63 1xdoA1 ILE 162 H -0.06 0.74 0.33 -0.55 8.25 8.70 1xdoA1 ILE 162 HA -0.02 0.37 1.03 -0.75 4.18 4.80 1xdoA1 ILE 162 HB 0.02 -0.06 0.14 -0.04 1.89 1.95 1xdoA1 ILE 162 HG23 0.02 -0.00 -0.10 -0.04 0.93 0.80 1xdoA1 ARG 163 H 0.02 0.69 0.09 -0.55 8.46 8.70 1xdoA1 ARG 163 HA 0.06 -0.07 0.80 -0.75 4.34 4.37 1xdoA1 ARG 163 HB2 0.09 0.11 -0.12 -0.04 1.90 1.93 1xdoA1 ARG 163 HB3 0.04 -0.05 0.14 -0.04 1.80 1.90 1xdoA1 ARG 163 HG2 0.05 -0.12 -0.10 -0.04 1.67 1.46 1xdoA1 ARG 163 HG3 0.07 0.27 -0.24 -0.04 1.67 1.73 1xdoA1 ARG 163 HD2 0.02 -0.04 -0.19 -0.04 3.22 2.96 1xdoA1 ARG 163 HD3 0.02 0.00 -0.12 -0.04 3.22 3.08 1xdoA1 GLY 164 H 0.03 0.13 0.10 -0.55 8.43 8.14 1xdoA1 GLY 164 HA2 0.01 0.07 0.34 -0.51 4.01 3.93 1xdoA1 GLY 164 HA3 0.01 0.07 0.55 -0.51 4.01 4.13 1xdoA1 ASP 165 H 0.00 0.16 0.19 -0.55 8.40 8.21 1xdoA1 ASP 165 HA 0.00 0.15 0.63 -0.75 4.63 4.66 1xdoA1 ASP 165 HB2 -0.00 0.02 0.17 -0.04 2.71 2.85 1xdoA1 ASP 165 HB3 0.00 -0.03 0.09 -0.04 2.70 2.72 1xdoA1 THR 166 H -0.00 0.25 -0.71 -0.55 8.28 7.27 1xdoA1 THR 166 HA -0.03 0.13 0.80 -0.75 4.39 4.53 1xdoA1 THR 166 HB 0.01 0.24 0.22 -0.04 4.32 4.74 1xdoA1 THR 166 HG23 -0.01 -0.01 -0.09 -0.04 1.22 1.07 1xdoA1 ILE 167 H -0.10 0.21 0.13 -0.55 8.25 7.95 1xdoA1 ILE 167 HA -0.15 0.36 0.91 -0.75 4.18 4.55 1xdoA1 ILE 167 HB -0.24 -0.04 0.06 -0.04 1.89 1.63 1xdoA1 ILE 167 HG23 -0.55 -0.02 -0.24 -0.04 0.93 0.08 1xdoA1 ARG 168 H -0.19 0.75 0.36 -0.55 8.46 8.82 1xdoA1 ARG 168 HA -0.20 0.16 0.93 -0.75 4.34 4.47 1xdoA1 ARG 168 HB2 -0.08 -0.03 0.08 -0.04 1.90 1.83 1xdoA1 ARG 168 HB3 -0.00 0.04 0.06 -0.04 1.80 1.85 1xdoA1 ARG 168 HG2 -0.00 0.02 -0.06 -0.04 1.67 1.59 1xdoA1 ARG 168 HG3 0.02 -0.01 -0.08 -0.04 1.67 1.56 1xdoA1 ARG 168 HD2 0.15 -0.01 -0.02 -0.04 3.22 3.30 1xdoA1 ARG 168 HD3 0.29 0.01 -0.03 -0.04 3.22 3.45 1xdoA1 TYR 169 H -0.01 0.25 0.25 -0.55 8.29 8.24 1xdoA1 TYR 169 HA -0.07 0.38 1.18 -0.75 4.56 5.29 1xdoA1 TYR 169 HB2 -0.01 0.03 0.13 -0.04 3.06 3.17 1xdoA1 TYR 169 HB3 -0.02 0.00 0.01 -0.04 2.98 2.93 1xdoA1 TYR 169 HD2 -0.04 0.14 0.02 -0.04 7.15 7.23 1xdoA1 TYR 169 HE2 -0.04 -0.02 -0.14 -0.04 6.85 6.61 1xdoA1 ALA 170 H 0.08 0.59 0.37 -0.55 8.40 8.89 1xdoA1 ALA 170 HA 0.11 0.12 0.93 -0.75 4.34 4.75 1xdoA1 ALA 170 HB3 0.08 0.00 -0.09 -0.04 1.41 1.36 1xdoA1 LEU 171 H 0.14 0.85 0.40 -0.55 8.37 9.22 1xdoA1 LEU 171 HA 0.15 0.28 1.15 -0.75 4.35 5.17 1xdoA1 LEU 171 HB2 0.10 0.00 0.09 -0.04 1.64 1.79 1xdoA1 LEU 171 HB3 0.18 -0.01 -0.08 -0.04 1.64 1.68 1xdoA1 LEU 171 HG 0.01 -0.03 -0.19 -0.04 1.64 1.39 1xdoA1 LEU 171 HD13 -0.27 0.00 -0.13 -0.04 0.93 0.48 1xdoA1 LEU 171 HD23 0.06 0.01 -0.15 -0.04 0.89 0.77 1xdoA1 LEU 172 H 0.25 0.52 0.30 -0.55 8.37 8.89 1xdoA1 LEU 172 HA 0.20 0.20 0.80 -0.75 4.35 4.80 1xdoA1 LEU 172 HB2 0.18 -0.05 0.13 -0.04 1.64 1.85 1xdoA1 LEU 172 HB3 0.16 0.04 -0.11 -0.04 1.64 1.69 1xdoA1 LEU 172 HG 0.32 -0.01 -0.32 -0.04 1.64 1.59 1xdoA1 LEU 172 HD13 0.24 -0.01 -0.17 -0.04 0.93 0.95 1xdoA1 LEU 172 HD23 0.13 0.06 -0.19 -0.04 0.89 0.86 1xdoA1 GLU 173 H 0.17 0.25 0.07 -0.55 8.60 8.54 1xdoA1 GLU 173 HA -0.39 0.10 0.75 -0.75 4.29 4.00 1xdoA1 GLU 173 HB2 0.18 -0.01 0.06 -0.04 2.09 2.27 1xdoA1 GLU 173 HB3 0.07 0.06 0.12 -0.04 1.99 2.21 1xdoA1 GLU 173 HG2 -0.05 0.06 -0.47 -0.04 2.34 1.84 1xdoA1 GLU 173 HG3 -0.59 -0.01 -0.02 -0.04 2.34 1.68 1xdoA1 ILE 174 H -0.16 0.59 0.32 -0.55 8.25 8.45 1xdoA1 ILE 174 HA 0.02 0.09 0.44 -0.75 4.18 3.98 1xdoA1 ILE 174 HB -0.07 -0.07 0.27 -0.04 1.89 1.98 1xdoA1 ILE 174 HG23 -0.03 -0.02 -0.11 -0.04 0.93 0.74 1xdoA1 PRO 175 HA 0.04 0.07 0.47 -0.51 4.44 4.51 1xdoA1 PRO 175 HB2 -0.08 -0.11 0.24 -0.04 2.28 2.30 1xdoA1 PRO 175 HB3 0.04 0.19 0.12 -0.04 2.02 2.33 1xdoA1 PRO 175 HG2 -0.02 -0.02 -0.02 -0.04 2.03 1.93 1xdoA1 PRO 175 HG3 0.05 0.10 -0.01 -0.04 2.03 2.13 1xdoA1 PRO 175 HD2 0.04 -0.04 0.13 -0.04 3.68 3.76 1xdoA1 PRO 175 HD3 0.06 0.55 0.33 -0.04 3.65 4.54 1xdoA1 SER 176 H -0.12 0.51 -0.16 -0.55 8.46 8.15 1xdoA1 SER 176 HA -0.09 0.16 0.23 -0.75 4.49 4.03 1xdoA1 SER 176 HB2 -0.26 -0.00 0.08 -0.04 3.95 3.73 1xdoA1 SER 176 HB3 -0.13 0.01 0.07 -0.04 3.93 3.84 1xdoA1 ASP 177 H -0.06 -0.03 -0.56 -0.55 8.40 7.20 1xdoA1 ASP 177 HA -0.03 0.12 0.56 -0.75 4.63 4.53 1xdoA1 ASP 177 HB2 0.05 0.04 -0.07 -0.04 2.71 2.69 1xdoA1 ASP 177 HB3 0.05 -0.02 0.03 -0.04 2.70 2.72 1xdoA1 LYS 178 H -0.07 0.12 0.00 -0.55 8.42 7.92 1xdoA1 LYS 178 HA -0.08 0.12 0.67 -0.75 4.32 4.27 1xdoA1 LYS 178 HB2 -0.39 0.03 0.13 -0.04 1.87 1.60 1xdoA1 LYS 178 HB3 -0.48 0.02 0.04 -0.04 1.79 1.33 1xdoA1 LYS 178 HG2 -0.03 0.01 -0.03 -0.04 1.46 1.36 1xdoA1 LYS 178 HG3 -0.03 -0.10 0.01 -0.04 1.46 1.30 1xdoA1 LYS 178 HD2 0.07 0.03 0.05 -0.04 1.69 1.80 1xdoA1 LYS 178 HD3 0.05 0.03 0.01 -0.04 1.68 1.73 1xdoA1 LYS 178 HE2 0.06 -0.02 -0.01 -0.04 2.99 2.99 1xdoA1 LYS 178 HE3 0.07 -0.03 0.01 -0.04 2.99 2.99 1xdoA1 VAL 179 H -0.12 0.43 0.00 -0.55 8.24 8.01 1xdoA1 VAL 179 HA -0.04 0.22 0.86 -0.75 4.13 4.41 1xdoA1 VAL 179 HB -0.06 -0.06 -0.06 -0.04 2.12 1.90 1xdoA1 VAL 179 HG13 0.05 0.04 -0.13 -0.04 0.97 0.89 1xdoA1 VAL 179 HG23 -0.16 -0.02 -0.16 -0.04 0.95 0.57 1xdoA1 PRO 180 HA -0.00 0.08 0.45 -0.51 4.44 4.46 1xdoA1 PRO 180 HB2 0.04 0.03 0.01 -0.04 2.28 2.31 1xdoA1 PRO 180 HB3 0.03 0.07 0.10 -0.04 2.02 2.18 1xdoA1 PRO 180 HG2 0.08 -0.05 0.00 -0.04 2.03 2.02 1xdoA1 PRO 180 HG3 0.07 0.06 0.05 -0.04 2.03 2.17 1xdoA1 PRO 180 HD2 0.05 0.07 0.17 -0.04 3.68 3.94 1xdoA1 PRO 180 HD3 0.03 0.18 0.14 -0.04 3.65 3.96 1xdoA1 ARG 181 H -0.06 0.20 0.17 -0.55 8.46 8.21 1xdoA1 ARG 181 HA -0.18 0.07 0.51 -0.75 4.34 3.98 1xdoA1 ARG 181 HB2 -0.18 0.10 0.15 -0.04 1.90 1.93 1xdoA1 ARG 181 HB3 -0.51 0.08 0.07 -0.04 1.80 1.39 1xdoA1 ARG 181 HG2 -0.54 -0.07 0.16 -0.04 1.67 1.18 1xdoA1 ARG 181 HG3 -0.23 -0.10 0.13 -0.04 1.67 1.43 1xdoA1 ARG 181 HD2 -0.14 0.01 0.06 -0.04 3.22 3.11 1xdoA1 ARG 181 HD3 -0.16 0.06 0.06 -0.04 3.22 3.13 1xdoA1 PHE 182 H 0.01 0.19 -0.45 -0.55 8.34 7.54 1xdoA1 PHE 182 HA -0.05 0.17 0.87 -0.75 4.62 4.85 1xdoA1 PHE 182 HB2 -0.24 0.02 0.06 -0.04 3.15 2.95 1xdoA1 PHE 182 HB3 -0.21 0.03 -0.11 -0.04 3.06 2.73 1xdoA1 PHE 182 HD2 -0.10 0.01 -0.13 -0.04 7.28 7.02 1xdoA1 PHE 182 HE2 0.03 0.07 -0.12 -0.04 7.38 7.32 1xdoA1 PHE 182 HZ -0.13 -0.03 -0.16 -0.04 7.32 6.96 1xdoA1 VAL 183 H 0.06 0.53 0.17 -0.55 8.24 8.44 1xdoA1 VAL 183 HA 0.01 0.19 0.91 -0.75 4.13 4.48 1xdoA1 VAL 183 HB 0.01 -0.06 -0.02 -0.04 2.12 2.01 1xdoA1 VAL 183 HG13 -0.30 -0.00 -0.24 -0.04 0.97 0.38 1xdoA1 VAL 183 HG23 0.14 0.01 -0.17 -0.04 0.95 0.89 1xdoA1 ASN 184 H -0.06 0.17 0.12 -0.55 8.53 8.21 1xdoA1 ASN 184 HA -0.09 0.12 0.78 -0.75 4.76 4.82 1xdoA1 ASN 184 HB2 -0.11 -0.05 0.13 -0.04 2.88 2.81 1xdoA1 ASN 184 HB3 -0.13 0.16 -0.02 -0.04 2.79 2.75 1xdoA1 ASN 184 HD21 -0.09 -0.01 -0.06 -0.04 7.03 6.83 1xdoA1 ASN 184 HD22 -0.07 -0.01 0.01 -0.04 7.74 7.64 1xdoA1 LEU 185 H -0.17 0.55 0.33 -0.55 8.37 8.53 1xdoA1 LEU 185 HA -0.83 0.08 0.56 -0.75 4.35 3.40 1xdoA1 LEU 185 HB2 -0.18 0.02 -0.09 -0.04 1.64 1.36 1xdoA1 LEU 185 HB3 -0.29 0.00 -0.03 -0.04 1.64 1.28 1xdoA1 LEU 185 HG -0.06 0.00 -0.17 -0.04 1.64 1.37 1xdoA1 LEU 185 HD13 -0.03 -0.04 -0.22 -0.04 0.93 0.60 1xdoA1 LEU 185 HD23 0.10 -0.02 -0.08 -0.04 0.89 0.85 1xdoA1 PRO 186 HA -0.39 0.17 0.48 -0.51 4.44 4.20 1xdoA1 PRO 186 HB2 -0.35 0.08 -0.06 -0.04 2.28 1.91 1xdoA1 PRO 186 HB3 -0.66 0.03 0.08 -0.04 2.02 1.43 1xdoA1 PRO 186 HG2 -0.47 -0.09 0.07 -0.04 2.03 1.50 1xdoA1 PRO 186 HG3 -1.14 0.01 0.05 -0.04 2.03 0.91 1xdoA1 PRO 186 HD2 -1.14 -0.04 0.20 -0.04 3.68 2.66 1xdoA1 PRO 186 HD3 -2.81 0.18 0.15 -0.04 3.65 1.13 1xdoA1 PRO 187 HA -0.14 -0.09 0.30 -0.51 4.44 4.00 1xdoA1 PRO 187 HB2 -0.10 -0.05 -0.01 -0.04 2.28 2.08 1xdoA1 PRO 187 HB3 -0.09 0.14 -0.07 -0.04 2.02 1.96 1xdoA1 PRO 187 HG2 -0.10 0.03 0.10 -0.04 2.03 2.02 1xdoA1 PRO 187 HG3 -0.11 0.20 0.12 -0.04 2.03 2.19 1xdoA1 PRO 187 HD2 -0.16 0.02 0.17 -0.04 3.68 3.67 1xdoA1 PRO 187 HD3 -0.21 0.20 0.27 -0.04 3.65 3.87 1xdoA1 GLU 188 H -0.13 0.04 0.08 -0.55 8.60 8.05 1xdoA1 GLU 188 HA -0.09 0.04 0.32 -0.75 4.29 3.80 1xdoA1 GLU 188 HB2 -0.11 0.00 0.15 -0.04 2.09 2.09 1xdoA1 GLU 188 HB3 -0.11 -0.15 0.20 -0.04 1.99 1.88 1xdoA1 GLU 188 HG2 -0.07 -0.04 0.03 -0.04 2.34 2.22 1xdoA1 GLU 188 HG3 -0.06 0.04 -0.11 -0.04 2.34 2.17 1xdoA1 ALA 189 H -0.09 0.03 0.00 -0.55 8.40 7.79 1xdoA1 ALA 189 HA -0.05 0.24 0.88 -0.75 4.34 4.66 1xdoA1 ALA 189 HB3 -0.05 -0.02 0.08 -0.04 1.41 1.38 1xdoA1 PRO 190 HA -0.04 0.07 0.53 -0.51 4.44 4.49 1xdoA1 PRO 190 HB2 -0.03 -0.05 0.10 -0.04 2.28 2.26 1xdoA1 PRO 190 HB3 -0.04 0.07 0.14 -0.04 2.02 2.15 1xdoA1 PRO 190 HG2 -0.09 -0.03 0.16 -0.04 2.03 2.04 1xdoA1 PRO 190 HG3 -0.07 0.09 0.11 -0.04 2.03 2.12 1xdoA1 PRO 190 HD2 -0.09 -0.06 0.20 -0.04 3.68 3.68 1xdoA1 PRO 190 HD3 -0.06 0.13 0.18 -0.04 3.65 3.86 1xdoA1 ARG 191 H -0.04 0.13 0.21 -0.55 8.46 8.21 1xdoA1 ARG 191 HA -0.05 0.15 0.32 -0.75 4.34 4.01 1xdoA1 ARG 191 HB2 -0.03 -0.06 0.04 -0.04 1.90 1.80 1xdoA1 ARG 191 HB3 -0.04 0.04 0.13 -0.04 1.80 1.89 1xdoA1 ARG 191 HG2 -0.04 0.09 0.05 -0.04 1.67 1.73 1xdoA1 ARG 191 HG3 -0.03 -0.03 0.13 -0.04 1.67 1.69 1xdoA1 ARG 191 HD2 -0.02 -0.04 0.03 -0.04 3.22 3.14 1xdoA1 ARG 191 HD3 -0.03 0.02 0.04 -0.04 3.22 3.20 1xdoA1 ARG 192 H -0.03 -0.18 -0.73 -0.55 8.46 6.97 1xdoA1 ARG 192 HA -0.01 0.08 0.45 -0.75 4.34 4.11 1xdoA1 ARG 192 HB2 -0.00 -0.07 0.03 -0.04 1.90 1.82 1xdoA1 ARG 192 HB3 0.01 0.06 -0.02 -0.04 1.80 1.81 1xdoA1 ARG 192 HG2 -0.01 0.01 -0.03 -0.04 1.67 1.61 1xdoA1 ARG 192 HG3 -0.02 -0.10 0.02 -0.04 1.67 1.53 1xdoA1 ARG 192 HD2 0.00 0.00 -0.00 -0.04 3.22 3.18 1xdoA1 ARG 192 HD3 -0.00 0.05 -0.00 -0.04 3.22 3.23 1xdoA1 ARG 193 H -0.03 0.04 -0.08 -0.55 8.46 7.83 1xdoA1 ARG 193 HA 0.11 0.10 0.39 -0.75 4.34 4.18 1xdoA1 ARG 193 HB2 -0.11 0.04 0.03 -0.04 1.90 1.81 1xdoA1 ARG 193 HB3 -0.16 -0.04 -0.08 -0.04 1.80 1.48 1xdoA1 ARG 193 HG2 -0.26 0.04 -0.00 -0.04 1.67 1.41 1xdoA1 ARG 193 HG3 -0.08 -0.07 0.08 -0.04 1.67 1.55 1xdoA1 ARG 193 HD2 -0.17 -0.03 0.05 -0.04 3.22 3.03 1xdoA1 ARG 193 HD3 -0.37 -0.03 -0.01 -0.04 3.22 2.78 1xdoA1 LYS 194 H 0.21 0.40 0.17 -0.55 8.42 8.65 1xdoA1 LYS 194 HA -0.02 0.19 0.83 -0.75 4.32 4.57 1xdoA1 LYS 194 HB2 0.05 0.13 0.32 -0.04 1.87 2.33 1xdoA1 LYS 194 HB3 -0.00 -0.15 0.12 -0.04 1.79 1.71 1xdoA1 LYS 194 HG2 0.01 0.20 -0.15 -0.04 1.46 1.48 1xdoA1 LYS 194 HG3 -0.01 0.05 0.04 -0.04 1.46 1.49 1xdoA1 LYS 194 HD2 -0.04 -0.14 0.06 -0.04 1.69 1.53 1xdoA1 LYS 194 HD3 -0.04 0.11 0.10 -0.04 1.68 1.81 1xdoA1 LYS 194 HE2 -0.03 0.01 0.04 -0.04 2.99 2.97 1xdoA1 LYS 194 HE3 -0.03 0.22 0.11 -0.04 2.99 3.25 1xdoA1 PRO 195 HA 0.10 0.18 0.91 -0.51 4.44 5.12 1xdoA1 PRO 195 HB2 -0.07 -0.04 -0.04 -0.04 2.28 2.09 1xdoA1 PRO 195 HB3 -0.09 -0.04 -0.01 -0.04 2.02 1.84 1xdoA1 PRO 195 HG2 -0.15 0.14 -0.06 -0.04 2.03 1.92 1xdoA1 PRO 195 HG3 -0.14 -0.09 -0.19 -0.04 2.03 1.56 1xdoA1 PRO 195 HD2 -0.09 0.28 0.09 -0.04 3.68 3.91 1xdoA1 PRO 195 HD3 -0.07 0.04 -0.43 -0.04 3.65 3.15 1xdoA1 MET 196 H 0.07 0.81 0.44 -0.55 8.47 9.23 1xdoA1 MET 196 HA -0.02 0.13 0.98 -0.75 4.52 4.85 1xdoA1 MET 196 HB2 0.04 0.00 -0.13 -0.04 2.15 2.02 1xdoA1 MET 196 HB3 -0.04 0.03 -0.21 -0.04 2.03 1.77 1xdoA1 MET 196 HG2 0.04 0.02 -0.19 -0.04 2.63 2.46 1xdoA1 MET 196 HG3 0.10 -0.10 -0.16 -0.04 2.56 2.37 1xdoA1 MET 196 HE3 -0.11 0.01 -0.21 -0.04 2.10 1.75 1xdoA1 ILE 197 H 0.04 0.65 0.31 -0.55 8.25 8.70 1xdoA1 ILE 197 HA 0.08 0.30 0.98 -0.75 4.18 4.78 1xdoA1 ILE 197 HB 0.04 0.02 -0.21 -0.04 1.89 1.70 1xdoA1 ILE 197 HG23 0.06 0.01 -0.12 -0.04 0.93 0.84 1xdoA1 LEU 198 H 0.05 0.16 0.17 -0.55 8.37 8.20 1xdoA1 LEU 198 HA -0.12 0.37 0.81 -0.75 4.35 4.66 1xdoA1 LEU 198 HB2 -0.08 0.00 0.18 -0.04 1.64 1.70 1xdoA1 LEU 198 HB3 -0.11 -0.26 0.04 -0.04 1.64 1.26 1xdoA1 LEU 198 HG -0.03 0.08 0.03 -0.04 1.64 1.67 1xdoA1 LEU 198 HD13 -0.49 -0.00 -0.01 -0.04 0.93 0.39 1xdoA1 LEU 198 HD23 -0.42 0.11 0.13 -0.04 0.89 0.67 1xdoA1 LEU 199 H -0.14 0.57 0.15 -0.55 8.37 8.40 1xdoA1 LEU 199 HA 0.09 0.08 0.27 -0.75 4.35 4.03 1xdoA1 LEU 199 HB2 -0.02 0.23 0.03 -0.04 1.64 1.85 1xdoA1 LEU 199 HB3 -0.06 -0.05 0.06 -0.04 1.64 1.55 1xdoA1 LEU 199 HG 0.05 -0.08 -0.25 -0.04 1.64 1.33 1xdoA1 LEU 199 HD13 0.13 0.00 -0.05 -0.04 0.93 0.97 1xdoA1 LEU 199 HD23 -0.01 0.05 -0.28 -0.04 0.89 0.61 1xdoA1 ASP 200 H -0.03 0.13 -0.27 -0.55 8.40 7.69 1xdoA1 ASP 200 HA 0.07 0.10 0.32 -0.75 4.63 4.37 1xdoA1 ASP 200 HB2 0.10 -0.04 0.01 -0.04 2.71 2.75 1xdoA1 ASP 200 HB3 0.13 0.05 0.01 -0.04 2.70 2.85 1xdoA1 ASN 201 H 0.07 0.19 -0.27 -0.55 8.53 7.97 1xdoA1 ASN 201 HA 0.13 0.06 0.52 -0.75 4.76 4.72 1xdoA1 ASN 201 HB2 0.09 0.15 0.11 -0.04 2.88 3.19 1xdoA1 ASN 201 HB3 0.11 -0.20 0.17 -0.04 2.79 2.83 1xdoA1 ASN 201 HD21 0.19 0.06 0.01 -0.04 7.03 7.25 1xdoA1 ASN 201 HD22 0.07 0.06 0.11 -0.04 7.74 7.95 1xdoA1 ILE 202 H 0.13 0.41 -0.43 -0.55 8.25 7.82 1xdoA1 ILE 202 HA 0.21 0.07 0.47 -0.75 4.18 4.17 1xdoA1 ILE 202 HB 0.25 0.10 0.02 -0.04 1.89 2.22 1xdoA1 ILE 202 HG23 0.35 -0.01 -0.12 -0.04 0.93 1.11 1xdoA1 LEU 203 H 0.16 0.45 -0.11 -0.55 8.37 8.32 1xdoA1 LEU 203 HA 0.07 0.06 0.27 -0.75 4.35 4.00 1xdoA1 LEU 203 HB2 0.11 0.09 0.07 -0.04 1.64 1.88 1xdoA1 LEU 203 HB3 0.13 -0.01 -0.12 -0.04 1.64 1.60 1xdoA1 LEU 203 HG 0.14 0.17 0.03 -0.04 1.64 1.94 1xdoA1 LEU 203 HD13 0.14 0.00 -0.15 -0.04 0.93 0.88 1xdoA1 LEU 203 HD23 0.33 -0.03 -0.11 -0.04 0.89 1.04 1xdoA1 ARG 204 H 0.10 0.49 -0.09 -0.55 8.46 8.41 1xdoA1 ARG 204 HA 0.03 0.01 0.31 -0.75 4.34 3.95 1xdoA1 ARG 204 HB2 0.10 0.10 0.16 -0.04 1.90 2.22 1xdoA1 ARG 204 HB3 0.10 0.02 -0.03 -0.04 1.80 1.85 1xdoA1 ARG 204 HG2 0.00 0.01 0.04 -0.04 1.67 1.67 1xdoA1 ARG 204 HG3 0.02 -0.00 -0.01 -0.04 1.67 1.64 1xdoA1 ARG 204 HD2 0.07 -0.08 0.00 -0.04 3.22 3.18 1xdoA1 ARG 204 HD3 -0.01 0.03 0.00 -0.04 3.22 3.20 1xdoA1 TYR 205 H 0.18 0.25 -0.80 -0.55 8.29 7.37 1xdoA1 TYR 205 HA 0.01 0.06 0.50 -0.75 4.56 4.38 1xdoA1 TYR 205 HB2 0.05 -0.06 0.14 -0.04 3.06 3.15 1xdoA1 TYR 205 HB3 0.05 0.15 0.13 -0.04 2.98 3.27 1xdoA1 TYR 205 HD2 0.05 -0.01 -0.02 -0.04 7.15 7.13 1xdoA1 TYR 205 HE2 0.05 0.02 0.02 -0.04 6.85 6.90 1xdoA1 CYS 206 H -0.07 0.40 -0.15 -0.55 8.50 8.14 1xdoA1 CYS 206 HA -0.36 0.13 0.87 -0.75 4.58 4.47 1xdoA1 CYS 206 HB2 -0.62 0.05 -0.00 -0.04 2.97 2.36 1xdoA1 CYS 206 HB3 -0.75 -0.09 0.08 -0.04 2.97 2.18 1xdoA1 LEU 207 H -0.09 0.41 -0.28 -0.55 8.37 7.87 1xdoA1 LEU 207 HA 0.09 0.03 0.24 -0.75 4.35 3.95 1xdoA1 LEU 207 HB2 -0.07 0.04 -0.02 -0.04 1.64 1.55 1xdoA1 LEU 207 HB3 -0.07 -0.04 -0.13 -0.04 1.64 1.36 1xdoA1 LEU 207 HG -0.01 0.19 0.02 -0.04 1.64 1.80 1xdoA1 LEU 207 HD13 -0.09 -0.02 -0.20 -0.04 0.93 0.59 1xdoA1 LEU 207 HD23 0.07 -0.03 -0.17 -0.04 0.89 0.73 1xdoA1 ASP 208 H -0.08 0.16 -0.47 -0.55 8.40 7.46 1xdoA1 ASP 208 HA 0.13 0.05 0.38 -0.75 4.63 4.44 1xdoA1 ASP 208 HB2 -0.01 0.02 0.05 -0.04 2.71 2.73 1xdoA1 ASP 208 HB3 -0.04 0.03 0.01 -0.04 2.70 2.66 1xdoA1 ASP 209 H -0.11 0.31 -0.04 -0.55 8.40 8.01 1xdoA1 ASP 209 HA 0.01 0.04 0.47 -0.75 4.63 4.40 1xdoA1 ASP 209 HB2 -0.26 0.07 0.11 -0.04 2.71 2.59 1xdoA1 ASP 209 HB3 -0.05 0.01 0.06 -0.04 2.70 2.68 1xdoA1 ILE 210 H -0.03 0.33 -0.45 -0.55 8.25 7.55 1xdoA1 ILE 210 HA -0.00 0.15 0.57 -0.75 4.18 4.14 1xdoA1 ILE 210 HB 0.03 0.06 0.00 -0.04 1.89 1.94 1xdoA1 ILE 210 HG23 -0.49 0.00 -0.14 -0.04 0.93 0.26 1xdoA1 PHE 211 H 0.29 0.31 -0.11 -0.55 8.34 8.28 1xdoA1 PHE 211 HA 0.31 0.26 1.08 -0.75 4.62 5.52 1xdoA1 PHE 211 HB2 -0.05 0.06 -0.03 -0.04 3.15 3.09 1xdoA1 PHE 211 HB3 0.10 -0.06 -0.07 -0.04 3.06 2.99 1xdoA1 PHE 211 HD2 -0.41 0.15 -0.06 -0.04 7.28 6.91 1xdoA1 PHE 211 HE2 -0.13 -0.04 -0.16 -0.04 7.38 7.02 1xdoA1 PHE 211 HZ -0.03 -0.02 -0.22 -0.04 7.32 7.01 1xdoA1 LYS 212 H 0.31 0.66 0.13 -0.55 8.42 8.97 1xdoA1 LYS 212 HA 0.25 0.13 0.40 -0.75 4.32 4.35 1xdoA1 LYS 212 HB2 0.03 -0.03 0.08 -0.04 1.87 1.90 1xdoA1 LYS 212 HB3 0.20 0.01 0.17 -0.04 1.79 2.13 1xdoA1 LYS 212 HG2 0.09 0.09 0.10 -0.04 1.46 1.70 1xdoA1 LYS 212 HG3 0.03 0.00 -0.21 -0.04 1.46 1.24 1xdoA1 LYS 212 HD2 0.01 -0.03 -0.05 -0.04 1.69 1.58 1xdoA1 LYS 212 HD3 0.04 -0.05 -0.13 -0.04 1.68 1.50 1xdoA1 LYS 212 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.91 1xdoA1 LYS 212 HE3 -0.01 0.01 -0.06 -0.04 2.99 2.90 1xdoA1 GLY 213 H 0.13 0.14 -0.45 -0.55 8.43 7.70 1xdoA1 GLY 213 HA2 -0.21 0.02 0.32 -0.51 4.01 3.62 1xdoA1 GLY 213 HA3 -0.27 0.04 0.22 -0.51 4.01 3.49 1xdoA1 PHE 214 H 0.37 0.28 -0.24 -0.55 8.34 8.19 1xdoA1 PHE 214 HA -0.07 0.21 0.94 -0.75 4.62 4.94 1xdoA1 PHE 214 HB2 -0.18 0.01 -0.04 -0.04 3.15 2.90 1xdoA1 PHE 214 HB3 -0.27 -0.05 0.11 -0.04 3.06 2.81 1xdoA1 PHE 214 HD2 0.01 0.01 -0.06 -0.04 7.28 7.20 1xdoA1 PHE 214 HE2 -0.01 0.00 -0.05 -0.04 7.38 7.29 1xdoA1 PHE 214 HZ -0.01 -0.01 -0.05 -0.04 7.32 7.21 1xdoA1 PHE 215 H 0.39 0.38 0.01 -0.55 8.34 8.57 1xdoA1 PHE 215 HA 0.16 0.17 1.03 -0.75 4.62 5.22 1xdoA1 PHE 215 HB2 0.57 0.05 -0.10 -0.04 3.15 3.62 1xdoA1 PHE 215 HB3 0.39 -0.01 -0.15 -0.04 3.06 3.24 1xdoA1 PHE 215 HD2 0.30 0.06 -0.05 -0.04 7.28 7.55 1xdoA1 PHE 215 HE2 0.17 -0.01 -0.08 -0.04 7.38 7.42 1xdoA1 PHE 215 HZ 0.16 -0.03 -0.09 -0.04 7.32 7.31 1xdoA1 ASP 216 H 0.18 0.18 0.10 -0.55 8.40 8.31 1xdoA1 ASP 216 HA -0.22 0.18 0.80 -0.75 4.63 4.62 1xdoA1 ASP 216 HB2 0.02 -0.03 0.09 -0.04 2.71 2.75 1xdoA1 ASP 216 HB3 -0.04 -0.02 -0.00 -0.04 2.70 2.59 1xdoA1 TYR 217 H -0.49 0.33 0.13 -0.55 8.29 7.71 1xdoA1 TYR 217 HA 0.02 0.01 0.52 -0.75 4.56 4.36 1xdoA1 TYR 217 HB2 -0.01 0.11 0.06 -0.04 3.06 3.18 1xdoA1 TYR 217 HB3 0.02 0.06 -0.28 -0.04 2.98 2.74 1xdoA1 TYR 217 HD2 0.07 -0.02 -0.58 -0.04 7.15 6.58 1xdoA1 TYR 217 HE2 0.14 0.02 -0.30 -0.04 6.85 6.67 1xdoA1 ASP 218 H 0.13 0.62 0.50 -0.55 8.40 9.11 1xdoA1 ASP 218 HA 0.06 0.09 0.64 -0.75 4.63 4.67 1xdoA1 ASP 218 HB2 0.06 0.02 0.04 -0.04 2.71 2.79 1xdoA1 ASP 218 HB3 0.04 0.01 0.10 -0.04 2.70 2.81 1xdoA1 ALA 219 H 0.15 0.38 0.22 -0.55 8.40 8.60 1xdoA1 ALA 219 HA 0.09 0.14 0.55 -0.75 4.34 4.37 1xdoA1 ALA 219 HB3 0.03 0.02 -0.08 -0.04 1.41 1.35 1xdoA1 LEU 220 H -0.07 0.24 0.16 -0.55 8.37 8.16 1xdoA1 LEU 220 HA -0.26 0.42 1.06 -0.75 4.35 4.82 1xdoA1 LEU 220 HB2 -0.21 -0.05 0.03 -0.04 1.64 1.37 1xdoA1 LEU 220 HB3 -0.32 0.02 -0.10 -0.04 1.64 1.19 1xdoA1 LEU 220 HG -1.08 -0.04 -0.39 -0.04 1.64 0.09 1xdoA1 LEU 220 HD13 -0.27 -0.00 -0.29 -0.04 0.93 0.32 1xdoA1 LEU 220 HD23 -1.03 0.02 -0.12 -0.04 0.89 -0.27 1xdoA1 ASN 221 H -0.09 0.54 0.37 -0.55 8.53 8.80 1xdoA1 ASN 221 HA -0.14 0.19 0.98 -0.75 4.76 5.03 1xdoA1 ASN 221 HB2 0.22 -0.04 0.09 -0.04 2.88 3.10 1xdoA1 ASN 221 HB3 -0.18 0.04 0.04 -0.04 2.79 2.65 1xdoA1 ASN 221 HD21 0.07 0.00 -0.11 -0.04 7.03 6.95 1xdoA1 ASN 221 HD22 0.14 -0.01 -0.08 -0.04 7.74 7.75 1xdoA1 ALA 222 H -0.37 0.23 0.21 -0.55 8.40 7.93 1xdoA1 ALA 222 HA -0.03 0.43 1.01 -0.75 4.34 5.00 1xdoA1 ALA 222 HB3 -0.05 -0.01 -0.08 -0.04 1.41 1.22 1xdoA1 TYR 223 H 0.18 0.57 0.28 -0.55 8.29 8.76 1xdoA1 TYR 223 HA 0.03 0.08 0.83 -0.75 4.56 4.74 1xdoA1 TYR 223 HB2 0.03 0.01 0.05 -0.04 3.06 3.11 1xdoA1 TYR 223 HB3 0.05 -0.02 0.05 -0.04 2.98 3.02 1xdoA1 TYR 223 HD2 0.02 0.08 -0.20 -0.04 7.15 7.00 1xdoA1 TYR 223 HE2 0.02 0.03 -0.16 -0.04 6.85 6.70 1xdoA1 SER 224 H 0.13 0.11 0.23 -0.55 8.46 8.38 1xdoA1 SER 224 HA 0.18 0.32 1.04 -0.75 4.49 5.27 1xdoA1 SER 224 HB2 0.21 0.01 0.12 -0.04 3.95 4.25 1xdoA1 SER 224 HB3 0.10 -0.04 0.16 -0.04 3.93 4.11 1xdoA1 MET 225 H 0.20 0.63 0.49 -0.55 8.47 9.24 1xdoA1 MET 225 HA -0.04 0.25 0.81 -0.75 4.52 4.78 1xdoA1 MET 225 HB2 0.25 0.08 0.08 -0.04 2.15 2.52 1xdoA1 MET 225 HB3 0.16 -0.03 -0.07 -0.04 2.03 2.05 1xdoA1 MET 225 HG2 0.19 -0.02 -0.16 -0.04 2.63 2.59 1xdoA1 MET 225 HG3 0.21 0.02 -0.05 -0.04 2.56 2.69 1xdoA1 MET 225 HE3 -0.01 0.00 -0.17 -0.04 2.10 1.88 1xdoA1 LYS 226 H -0.13 0.76 0.40 -0.55 8.42 8.90 1xdoA1 LYS 226 HA 0.14 0.20 0.80 -0.75 4.32 4.71 1xdoA1 LYS 226 HB2 -0.06 -0.03 -0.17 -0.04 1.87 1.57 1xdoA1 LYS 226 HB3 -0.32 -0.05 -0.01 -0.04 1.79 1.37 1xdoA1 LYS 226 HG2 0.03 0.01 -0.34 -0.04 1.46 1.12 1xdoA1 LYS 226 HG3 0.09 0.22 -0.19 -0.04 1.46 1.53 1xdoA1 LYS 226 HD2 0.09 -0.12 -0.13 -0.04 1.69 1.49 1xdoA1 LYS 226 HD3 -0.02 -0.03 -0.11 -0.04 1.68 1.48 1xdoA1 LYS 226 HE2 0.06 0.01 -0.09 -0.04 2.99 2.93 1xdoA1 LYS 226 HE3 0.08 0.30 -0.04 -0.04 2.99 3.30 1xdoA1 MET 227 H 0.13 0.27 0.22 -0.55 8.47 8.55 1xdoA1 MET 227 HA 0.11 0.41 1.18 -0.75 4.52 5.48 1xdoA1 MET 227 HB2 0.11 -0.04 -0.11 -0.04 2.15 2.07 1xdoA1 MET 227 HB3 0.05 0.01 0.08 -0.04 2.03 2.13 1xdoA1 MET 227 HG2 0.01 -0.04 -0.29 -0.04 2.63 2.27 1xdoA1 MET 227 HG3 0.03 0.05 -0.11 -0.04 2.56 2.48 1xdoA1 MET 227 HE3 -0.07 0.02 -0.17 -0.04 2.10 1.84 1xdoA1 THR 228 H 0.05 0.70 0.40 -0.55 8.28 8.87 1xdoA1 THR 228 HA 0.06 0.11 1.07 -0.75 4.39 4.87 1xdoA1 THR 228 HB 0.03 -0.03 0.01 -0.04 4.32 4.29 1xdoA1 THR 228 HG23 0.08 0.05 -0.00 -0.04 1.22 1.31 1xdoA1 ARG 229 H 0.05 0.14 0.20 -0.55 8.46 8.29 1xdoA1 ARG 229 HA 0.03 0.24 0.99 -0.75 4.34 4.84 1xdoA1 ARG 229 HB2 0.02 -0.08 0.05 -0.04 1.90 1.85 1xdoA1 ARG 229 HB3 0.03 -0.03 0.06 -0.04 1.80 1.82 1xdoA1 ARG 229 HG2 0.03 0.12 0.08 -0.04 1.67 1.87 1xdoA1 ARG 229 HG3 0.02 0.19 0.13 -0.04 1.67 1.97 1xdoA1 ARG 229 HD2 0.00 -0.04 0.01 -0.04 3.22 3.15 1xdoA1 ARG 229 HD3 0.01 -0.08 0.02 -0.04 3.22 3.14 1xdoA1 ASP 230 H 0.05 0.37 0.14 -0.55 8.40 8.41 1xdoA1 ASP 230 HA 0.08 -0.00 0.61 -0.75 4.63 4.56 1xdoA1 ASP 230 HB2 0.06 0.02 0.12 -0.04 2.71 2.88 1xdoA1 ASP 230 HB3 0.06 0.01 0.15 -0.04 2.70 2.87 1xdoA1 ALA 231 H 0.08 0.58 0.35 -0.55 8.40 8.87 1xdoA1 ALA 231 HA 0.06 0.04 0.41 -0.75 4.34 4.09 1xdoA1 ALA 231 HB3 0.12 -0.05 0.12 -0.04 1.41 1.56 1xdoA1 GLU 232 H 0.03 0.06 0.17 -0.55 8.60 8.31 1xdoA1 GLU 232 HA 0.06 0.20 0.77 -0.75 4.29 4.56 1xdoA1 GLU 232 HB2 -0.01 -0.06 0.13 -0.04 2.09 2.11 1xdoA1 GLU 232 HB3 -0.01 0.08 0.06 -0.04 1.99 2.09 1xdoA1 GLU 232 HG2 0.01 0.10 0.00 -0.04 2.34 2.41 1xdoA1 GLU 232 HG3 -0.02 -0.05 0.06 -0.04 2.34 2.29 1xdoA1 TYR 233 H 0.15 0.21 0.21 -0.55 8.29 8.31 1xdoA1 TYR 233 HA -0.01 0.05 0.70 -0.75 4.56 4.56 1xdoA1 TYR 233 HB2 -0.02 0.01 0.04 -0.04 3.06 3.05 1xdoA1 TYR 233 HB3 -0.02 0.18 0.14 -0.04 2.98 3.23 1xdoA1 TYR 233 HD2 -0.03 0.02 -0.03 -0.04 7.15 7.08 1xdoA1 TYR 233 HE2 -0.04 -0.09 -0.08 -0.04 6.85 6.60 1xdoA1 ASP 234 H -0.61 -0.02 0.12 -0.55 8.40 7.34 1xdoA1 ASP 234 HA -1.25 0.07 0.33 -0.75 4.63 3.04 1xdoA1 ASP 234 HB2 -0.30 0.45 0.29 -0.04 2.71 3.12 1xdoA1 ASP 234 HB3 -0.19 -0.05 -0.10 -0.04 2.70 2.32 1xdoA1 LEU 235 H -0.12 0.18 0.10 -0.55 8.37 7.99 1xdoA1 LEU 235 HA 0.01 0.19 0.60 -0.75 4.35 4.40 1xdoA1 LEU 235 HB2 -0.05 -0.01 0.13 -0.04 1.64 1.67 1xdoA1 LEU 235 HB3 -0.12 -0.01 0.24 -0.04 1.64 1.71 1xdoA1 LEU 235 HG -0.03 0.02 0.01 -0.04 1.64 1.60 1xdoA1 LEU 235 HD13 -0.04 0.01 0.02 -0.04 0.93 0.88 1xdoA1 LEU 235 HD23 -0.05 0.03 0.04 -0.04 0.89 0.88 1xdoA1 VAL 236 H 0.22 0.19 -0.47 -0.55 8.24 7.63 1xdoA1 VAL 236 HA 0.05 0.25 0.95 -0.75 4.13 4.63 1xdoA1 VAL 236 HB 0.41 0.07 -0.05 -0.04 2.12 2.51 1xdoA1 VAL 236 HG13 0.04 0.00 0.02 -0.04 0.97 1.00 1xdoA1 VAL 236 HG23 0.18 -0.02 -0.13 -0.04 0.95 0.94 1xdoA1 HIS 237 H 0.51 0.28 0.02 -0.55 8.41 8.67 1xdoA1 HIS 237 HA 0.05 0.10 0.73 -0.75 4.63 4.75 1xdoA1 HIS 237 HB2 0.05 0.05 0.16 -0.04 3.26 3.48 1xdoA1 HIS 237 HB3 0.12 0.02 0.08 -0.04 3.20 3.38 1xdoA1 HIS 237 HD2 0.01 0.02 -0.04 -0.04 6.97 6.92 1xdoA1 HIS 237 HE1 -0.08 -0.01 0.02 -0.04 7.75 7.64 1xdoA1 GLU 238 H -0.15 0.13 -0.42 -0.55 8.60 7.62 1xdoA1 GLU 238 HA -0.21 0.18 0.43 -0.75 4.29 3.94 1xdoA1 GLU 238 HB2 -0.13 0.03 -0.00 -0.04 2.09 1.94 1xdoA1 GLU 238 HB3 -0.06 0.05 0.15 -0.04 1.99 2.09 1xdoA1 GLU 238 HG2 -0.35 0.06 -0.03 -0.04 2.34 1.98 1xdoA1 GLU 238 HG3 -0.37 -0.12 -0.04 -0.04 2.34 1.77 1xdoA1 MET 239 H -0.01 -0.18 -0.94 -0.55 8.47 6.79 1xdoA1 MET 239 HA 0.01 0.17 0.63 -0.75 4.52 4.57 1xdoA1 MET 239 HB2 0.00 0.06 -0.09 -0.04 2.15 2.09 1xdoA1 MET 239 HB3 0.01 -0.02 0.01 -0.04 2.03 1.99 1xdoA1 MET 239 HG2 0.03 0.09 0.01 -0.04 2.63 2.71 1xdoA1 MET 239 HG3 -0.02 -0.05 -0.60 -0.04 2.56 1.85 1xdoA1 MET 239 HE3 0.02 -0.00 -0.00 -0.04 2.10 2.07 1xdoA1 GLU 240 H 0.03 -0.02 -0.05 -0.55 8.60 8.01 1xdoA1 GLU 240 HA 0.02 0.08 0.44 -0.75 4.29 4.08 1xdoA1 GLU 240 HB2 0.07 0.20 0.32 -0.04 2.09 2.64 1xdoA1 GLU 240 HB3 0.04 -0.68 0.34 -0.04 1.99 1.65 1xdoA1 GLU 240 HG2 0.03 0.04 0.06 -0.04 2.34 2.43 1xdoA1 GLU 240 HG3 0.07 0.18 0.24 -0.04 2.34 2.79 1xdoA1 ALA 241 H 0.01 1.04 0.13 -0.55 8.40 9.03 1xdoA1 ALA 241 HA 0.01 0.12 0.31 -0.75 4.34 4.03 1xdoA1 ALA 241 HB3 0.01 -0.01 0.17 -0.04 1.41 1.54 1xdoA1 SER 242 H 0.01 0.17 0.09 -0.55 8.46 8.19 1xdoA1 SER 242 HA 0.01 0.14 0.43 -0.75 4.49 4.32 1xdoA1 SER 242 HB2 0.01 0.05 0.11 -0.04 3.95 4.08 1xdoA1 SER 242 HB3 0.01 0.03 0.10 -0.04 3.93 4.03 1xdoA1 LEU 243 H 0.01 -0.04 -0.80 -0.55 8.37 7.00 1xdoA1 LEU 243 HA 0.01 0.16 0.48 -0.75 4.35 4.24 1xdoA1 LEU 243 HB2 0.02 -0.21 0.11 -0.04 1.64 1.52 1xdoA1 LEU 243 HB3 0.01 0.08 -0.01 -0.04 1.64 1.68 1xdoA1 LEU 243 HG 0.01 -0.04 -0.03 -0.04 1.64 1.53 1xdoA1 LEU 243 HD13 0.01 0.02 -0.04 -0.04 0.93 0.87 1xdoA1 LEU 243 HD23 0.00 0.04 -0.03 -0.04 0.89 0.86 1xdoA1 MET 244 H 0.03 0.08 0.11 -0.55 8.47 8.14 1xdoA1 MET 244 HA 0.02 -0.01 0.33 -0.75 4.52 4.10 1xdoA1 MET 244 HB2 0.07 -0.16 0.23 -0.04 2.15 2.25 1xdoA1 MET 244 HB3 0.05 0.34 0.19 -0.04 2.03 2.58 1xdoA1 MET 244 HG2 0.05 0.06 -0.12 -0.04 2.63 2.58 1xdoA1 MET 244 HG3 0.05 -0.03 0.08 -0.04 2.56 2.61 1xdoA1 MET 244 HE3 0.06 -0.01 0.01 -0.04 2.10 2.12 1xdoA1 GLU 245 H 0.02 0.16 -0.75 -0.55 8.60 7.48 1xdoA1 GLU 245 HA 0.02 0.05 0.45 -0.75 4.29 4.05 1xdoA1 GLU 245 HB2 0.01 -0.06 0.05 -0.04 2.09 2.05 1xdoA1 GLU 245 HB3 0.01 -0.04 -0.00 -0.04 1.99 1.92 1xdoA1 GLU 245 HG2 0.02 -0.07 0.00 -0.04 2.34 2.25 1xdoA1 GLU 245 HG3 0.02 0.33 0.15 -0.04 2.34 2.80 1xdoA1 LEU 246 H 0.01 0.37 -0.07 -0.55 8.37 8.14 1xdoA1 LEU 246 HA 0.00 0.01 0.47 -0.75 4.35 4.07 1xdoA1 LEU 246 HB2 0.00 -0.00 0.16 -0.04 1.64 1.76 1xdoA1 LEU 246 HB3 0.00 -0.09 0.07 -0.04 1.64 1.58 1xdoA1 LEU 246 HG 0.01 0.50 0.28 -0.04 1.64 2.38 1xdoA1 LEU 246 HD13 0.00 -0.05 0.03 -0.04 0.93 0.87 1xdoA1 LEU 246 HD23 0.00 -0.04 -0.00 -0.04 0.89 0.81 1xdoA1 MET 247 H 0.00 1.08 -0.05 -0.55 8.47 8.95 1xdoA1 MET 247 HA -0.01 -0.13 0.28 -0.75 4.52 3.90 1xdoA1 MET 247 HB2 -0.00 -0.06 -0.24 -0.04 2.15 1.81 1xdoA1 MET 247 HB3 -0.00 0.21 -0.01 -0.04 2.03 2.19 1xdoA1 MET 247 HG2 -0.02 -0.00 -0.32 -0.04 2.63 2.24 1xdoA1 MET 247 HG3 -0.02 -0.06 -0.10 -0.04 2.56 2.33 1xdoA1 MET 247 HE3 -0.00 0.02 -0.04 -0.04 2.10 2.03 1xdoA1 SER 248 H -0.02 0.05 0.17 -0.55 8.46 8.12 1xdoA1 SER 248 HA -0.01 0.26 0.63 -0.75 4.49 4.62 1xdoA1 SER 248 HB2 -0.02 -0.07 0.16 -0.04 3.95 3.98 1xdoA1 SER 248 HB3 -0.01 0.17 0.17 -0.04 3.93 4.22 1xdoA1 SER 249 H -0.02 0.27 0.23 -0.55 8.46 8.39 1xdoA1 SER 249 HA -0.03 0.09 0.41 -0.75 4.49 4.22 1xdoA1 SER 249 HB2 -0.02 0.03 0.11 -0.04 3.95 4.02 1xdoA1 SER 249 HB3 -0.02 0.10 0.18 -0.04 3.93 4.16 1xdoA1 SER 250 H -0.03 0.09 -0.40 -0.55 8.46 7.57 1xdoA1 SER 250 HA -0.04 0.12 0.50 -0.75 4.49 4.31 1xdoA1 SER 250 HB2 -0.03 0.05 0.08 -0.04 3.95 4.01 1xdoA1 SER 250 HB3 -0.02 0.01 0.07 -0.04 3.93 3.95 1xdoA1 LEU 251 H -0.04 0.61 -0.21 -0.55 8.37 8.18 1xdoA1 LEU 251 HA -0.07 0.19 0.77 -0.75 4.35 4.48 1xdoA1 LEU 251 HB2 -0.04 -0.03 0.02 -0.04 1.64 1.55 1xdoA1 LEU 251 HB3 -0.04 0.11 0.02 -0.04 1.64 1.69 1xdoA1 LEU 251 HG -0.08 -0.01 -0.09 -0.04 1.64 1.42 1xdoA1 LEU 251 HD13 -0.05 0.00 -0.04 -0.04 0.93 0.80 1xdoA1 LEU 251 HD23 -0.05 -0.00 -0.16 -0.04 0.89 0.64 1xdoA1 LYS 252 H -0.05 0.34 -0.01 -0.55 8.42 8.14 1xdoA1 LYS 252 HA -0.07 0.08 0.41 -0.75 4.32 3.98 1xdoA1 LYS 252 HB2 -0.03 0.01 0.05 -0.04 1.87 1.85 1xdoA1 LYS 252 HB3 -0.03 0.10 -0.00 -0.04 1.79 1.81 1xdoA1 LYS 252 HG2 -0.04 0.07 0.18 -0.04 1.46 1.63 1xdoA1 LYS 252 HG3 -0.04 -0.00 -0.26 -0.04 1.46 1.12 1xdoA1 LYS 252 HD2 -0.02 0.01 -0.02 -0.04 1.69 1.63 1xdoA1 LYS 252 HD3 -0.02 0.05 -0.00 -0.04 1.68 1.67 1xdoA1 LYS 252 HE2 -0.02 -0.04 0.08 -0.04 2.99 2.97 1xdoA1 LYS 252 HE3 -0.02 -0.00 0.00 -0.04 2.99 2.93 1xdoA1 GLN 253 H -0.07 0.41 -0.21 -0.55 8.47 8.05 1xdoA1 GLN 253 HA -0.09 0.05 0.52 -0.75 4.36 4.09 1xdoA1 GLN 253 HB2 -0.06 0.08 0.15 -0.04 2.15 2.28 1xdoA1 GLN 253 HB3 -0.09 0.05 0.07 -0.04 2.02 2.02 1xdoA1 GLN 253 HG2 -0.08 -0.03 0.09 -0.04 2.40 2.34 1xdoA1 GLN 253 HG3 -0.06 -0.00 0.03 -0.04 2.39 2.31 1xdoA1 GLN 253 HE21 -0.23 -0.01 -0.03 -0.04 6.97 6.66 1xdoA1 GLN 253 HE22 -0.09 0.00 0.02 -0.04 7.69 7.58 1xdoA1 ARG 254 H -0.12 0.12 -0.50 -0.55 8.46 7.41 1xdoA1 ARG 254 HA -0.29 0.09 0.52 -0.75 4.34 3.91 1xdoA1 ARG 254 HB2 -0.12 0.03 0.17 -0.04 1.90 1.94 1xdoA1 ARG 254 HB3 -0.10 -0.00 0.20 -0.04 1.80 1.86 1xdoA1 ARG 254 HG2 -0.13 0.02 0.20 -0.04 1.67 1.71 1xdoA1 ARG 254 HG3 -0.07 -0.05 0.09 -0.04 1.67 1.59 1xdoA1 ARG 254 HD2 -0.07 -0.04 0.01 -0.04 3.22 3.08 1xdoA1 ARG 254 HD3 -0.09 0.05 -0.02 -0.04 3.22 3.12 1xdoA1 LEU 255 H -0.15 -0.01 -0.88 -0.55 8.37 6.79 1xdoA1 LEU 255 HA -0.17 0.18 0.92 -0.75 4.35 4.53 1xdoA1 LEU 255 HB2 -0.15 0.49 0.07 -0.04 1.64 2.01 1xdoA1 LEU 255 HB3 -0.26 -0.07 -0.08 -0.04 1.64 1.19 1xdoA1 LEU 255 HG -0.14 0.01 -0.04 -0.04 1.64 1.43 1xdoA1 LEU 255 HD13 -0.14 -0.04 -0.11 -0.04 0.93 0.60 1xdoA1 LEU 255 HD23 -0.30 -0.02 0.04 -0.04 0.89 0.57 1xdoA1 THR 256 H -0.14 0.36 0.06 -0.55 8.28 8.02 1xdoA1 THR 256 HA -0.08 0.00 0.51 -0.75 4.39 4.07 1xdoA1 THR 256 HB -0.05 -0.04 0.20 -0.04 4.32 4.39 1xdoA1 THR 256 HG23 0.05 -0.02 -0.08 -0.04 1.22 1.13 1xdoA1 ALA 257 H -0.13 0.22 0.05 -0.55 8.40 7.99 1xdoA1 ALA 257 HA 0.00 -0.06 0.35 -0.75 4.34 3.88 1xdoA1 ALA 257 HB3 -0.31 -0.00 0.07 -0.04 1.41 1.12 1xdoA1 GLU 258 H 0.09 0.05 0.20 -0.55 8.60 8.38 1xdoA1 GLU 258 HA 0.09 0.16 0.73 -0.75 4.29 4.51 1xdoA1 GLU 258 HB2 0.06 0.08 0.11 -0.04 2.09 2.30 1xdoA1 GLU 258 HB3 0.06 0.03 0.14 -0.04 1.99 2.19 1xdoA1 GLU 258 HG2 0.06 -0.11 0.22 -0.04 2.34 2.47 1xdoA1 GLU 258 HG3 0.06 0.00 0.19 -0.04 2.34 2.55 1xdoA1 PRO 259 HA -0.06 0.01 0.22 -0.51 4.44 4.11 1xdoA1 PRO 259 HB2 0.03 -0.01 0.05 -0.04 2.28 2.30 1xdoA1 PRO 259 HB3 0.18 0.11 -0.03 -0.04 2.02 2.25 1xdoA1 PRO 259 HG2 0.07 -0.07 0.01 -0.04 2.03 1.99 1xdoA1 PRO 259 HG3 0.09 0.03 0.07 -0.04 2.03 2.18 1xdoA1 PRO 259 HD2 0.09 0.06 0.26 -0.04 3.68 4.05 1xdoA1 PRO 259 HD3 0.17 0.31 0.21 -0.04 3.65 4.30 1xdoA1 VAL 260 H -0.11 0.13 0.20 -0.55 8.24 7.92 1xdoA1 VAL 260 HA -0.00 0.23 1.01 -0.75 4.13 4.61 1xdoA1 VAL 260 HB -0.10 -0.05 0.07 -0.04 2.12 2.00 1xdoA1 VAL 260 HG13 -0.03 -0.00 -0.25 -0.04 0.97 0.65 1xdoA1 VAL 260 HG23 -0.05 0.02 -0.18 -0.04 0.95 0.70 1xdoA1 ARG 261 H 0.02 0.88 0.39 -0.55 8.46 9.19 1xdoA1 ARG 261 HA 0.02 0.23 1.08 -0.75 4.34 4.91 1xdoA1 ARG 261 HB2 -0.00 0.02 0.17 -0.04 1.90 2.05 1xdoA1 ARG 261 HB3 -0.04 -0.02 -0.06 -0.04 1.80 1.64 1xdoA1 ARG 261 HG2 -0.03 0.02 -0.02 -0.04 1.67 1.59 1xdoA1 ARG 261 HG3 -0.00 0.00 -0.12 -0.04 1.67 1.51 1xdoA1 ARG 261 HD2 -0.15 -0.02 -0.08 -0.04 3.22 2.93 1xdoA1 ARG 261 HD3 -0.10 -0.02 -0.10 -0.04 3.22 2.95 1xdoA1 PHE 262 H 0.13 0.86 0.42 -0.55 8.34 9.20 1xdoA1 PHE 262 HA -0.03 0.17 1.06 -0.75 4.62 5.06 1xdoA1 PHE 262 HB2 -0.05 0.03 -0.05 -0.04 3.15 3.05 1xdoA1 PHE 262 HB3 -0.01 0.03 0.26 -0.04 3.06 3.30 1xdoA1 PHE 262 HD2 -0.03 0.02 -0.08 -0.04 7.28 7.15 1xdoA1 PHE 262 HE2 -0.14 -0.03 -0.15 -0.04 7.38 7.02 1xdoA1 PHE 262 HZ -0.12 -0.05 -0.17 -0.04 7.32 6.94 1xdoA1 VAL 263 H -0.12 0.84 0.42 -0.55 8.24 8.82 1xdoA1 VAL 263 HA -0.35 0.52 1.22 -0.75 4.13 4.77 1xdoA1 VAL 263 HB -0.43 -0.13 0.09 -0.04 2.12 1.61 1xdoA1 VAL 263 HG13 -0.17 0.02 -0.11 -0.04 0.97 0.67 1xdoA1 VAL 263 HG23 -0.14 0.00 -0.14 -0.04 0.95 0.63 1xdoA1 TYR 264 H -0.57 0.47 0.30 -0.55 8.29 7.94 1xdoA1 TYR 264 HA -0.19 0.22 1.11 -0.75 4.56 4.94 1xdoA1 TYR 264 HB2 -0.15 0.01 -0.00 -0.04 3.06 2.87 1xdoA1 TYR 264 HB3 -0.69 -0.01 -0.23 -0.04 2.98 2.01 1xdoA1 TYR 264 HD2 -0.44 0.16 -0.27 -0.04 7.15 6.57 1xdoA1 TYR 264 HE2 -0.10 0.06 -0.18 -0.04 6.85 6.59 1xdoA1 GLN 265 H 0.17 0.61 0.27 -0.55 8.47 8.97 1xdoA1 GLN 265 HA 0.02 0.28 0.32 -0.75 4.36 4.22 1xdoA1 GLN 265 HB2 0.19 0.12 0.26 -0.04 2.15 2.68 1xdoA1 GLN 265 HB3 0.19 -0.14 -0.04 -0.04 2.02 1.99 1xdoA1 GLN 265 HG2 -0.01 -0.16 -0.15 -0.04 2.40 2.04 1xdoA1 GLN 265 HG3 0.00 0.31 0.26 -0.04 2.39 2.92 1xdoA1 GLN 265 HE21 -0.05 0.15 0.13 -0.04 6.97 7.15 1xdoA1 GLN 265 HE22 0.09 -0.07 -0.00 -0.04 7.69 7.67 1xdoA1 ARG 266 H -0.05 0.03 0.13 -0.55 8.46 8.02 1xdoA1 ARG 266 HA -0.11 0.11 0.33 -0.75 4.34 3.92 1xdoA1 ARG 266 HB2 -0.00 -0.01 0.04 -0.04 1.90 1.88 1xdoA1 ARG 266 HB3 -0.03 0.08 0.04 -0.04 1.80 1.85 1xdoA1 ARG 266 HG2 -0.11 0.10 0.09 -0.04 1.67 1.71 1xdoA1 ARG 266 HG3 -0.06 -0.17 0.21 -0.04 1.67 1.61 1xdoA1 ARG 266 HD2 -0.03 0.02 0.05 -0.04 3.22 3.22 1xdoA1 ARG 266 HD3 -0.03 0.09 0.03 -0.04 3.22 3.26 1xdoA1 ASP 267 H 0.10 0.02 -0.28 -0.55 8.40 7.69 1xdoA1 ASP 267 HA 0.06 0.23 0.70 -0.75 4.63 4.87 1xdoA1 ASP 267 HB2 0.12 0.02 0.12 -0.04 2.71 2.93 1xdoA1 ASP 267 HB3 0.07 -0.02 -0.00 -0.04 2.70 2.71 1xdoA1 MET 268 H 0.11 0.44 -0.42 -0.55 8.47 8.06 1xdoA1 MET 268 HA -0.92 0.05 0.41 -0.75 4.52 3.32 1xdoA1 MET 268 HB2 0.02 -0.00 0.01 -0.04 2.15 2.13 1xdoA1 MET 268 HB3 -0.04 0.03 -0.04 -0.04 2.03 1.94 1xdoA1 MET 268 HG2 -0.35 0.02 -0.26 -0.04 2.63 1.99 1xdoA1 MET 268 HG3 -0.45 -0.01 -0.08 -0.04 2.56 1.98 1xdoA1 MET 268 HE3 0.13 -0.00 -0.15 -0.04 2.10 2.03 1xdoA1 PRO 269 HA -0.09 0.06 0.37 -0.51 4.44 4.28 1xdoA1 PRO 269 HB2 -0.10 -0.15 0.06 -0.04 2.28 2.04 1xdoA1 PRO 269 HB3 -0.04 0.05 0.08 -0.04 2.02 2.07 1xdoA1 PRO 269 HG2 -0.11 0.04 0.04 -0.04 2.03 1.96 1xdoA1 PRO 269 HG3 -0.09 0.12 0.09 -0.04 2.03 2.11 1xdoA1 PRO 269 HD2 -0.70 0.03 0.11 -0.04 3.68 3.08 1xdoA1 PRO 269 HD3 -1.22 0.22 0.25 -0.04 3.65 2.86 1xdoA1 ASN 270 H -0.06 0.18 0.16 -0.55 8.53 8.27 1xdoA1 ASN 270 HA -0.12 0.12 0.32 -0.75 4.76 4.32 1xdoA1 ASN 270 HB2 -0.03 0.06 0.15 -0.04 2.88 3.02 1xdoA1 ASN 270 HB3 -0.03 -0.01 0.05 -0.04 2.79 2.75 1xdoA1 ASN 270 HD21 -0.03 0.03 0.00 -0.04 7.03 6.99 1xdoA1 ASN 270 HD22 -0.03 0.05 0.03 -0.04 7.74 7.75 1xdoA1 ALA 271 H -0.04 0.06 -0.41 -0.55 8.40 7.46 1xdoA1 ALA 271 HA -0.02 0.09 0.35 -0.75 4.34 4.00 1xdoA1 ALA 271 HB3 0.06 0.02 -0.01 -0.04 1.41 1.45 1xdoA1 LEU 272 H -0.16 0.30 -0.24 -0.55 8.37 7.73 1xdoA1 LEU 272 HA -0.54 0.06 0.37 -0.75 4.35 3.48 1xdoA1 LEU 272 HB2 -0.41 -0.04 0.01 -0.04 1.64 1.16 1xdoA1 LEU 272 HB3 -0.36 0.07 -0.12 -0.04 1.64 1.18 1xdoA1 LEU 272 HG -1.61 0.01 -0.09 -0.04 1.64 -0.09 1xdoA1 LEU 272 HD13 -0.26 -0.00 -0.17 -0.04 0.93 0.46 1xdoA1 LEU 272 HD23 -0.35 -0.02 -0.14 -0.04 0.89 0.35 1xdoA1 VAL 273 H -0.23 0.40 -0.27 -0.55 8.24 7.59 1xdoA1 VAL 273 HA -0.19 0.03 0.28 -0.75 4.13 3.50 1xdoA1 VAL 273 HB -0.23 0.09 0.06 -0.04 2.12 2.00 1xdoA1 VAL 273 HG13 -0.43 -0.00 -0.16 -0.04 0.97 0.34 1xdoA1 VAL 273 HG23 -0.51 0.04 -0.19 -0.04 0.95 0.25 1xdoA1 GLU 274 H -0.13 0.60 -0.26 -0.55 8.60 8.27 1xdoA1 GLU 274 HA -0.09 0.01 0.32 -0.75 4.29 3.78 1xdoA1 GLU 274 HB2 -0.06 0.16 0.14 -0.04 2.09 2.29 1xdoA1 GLU 274 HB3 -0.05 -0.04 -0.06 -0.04 1.99 1.80 1xdoA1 GLU 274 HG2 -0.07 0.17 0.04 -0.04 2.34 2.45 1xdoA1 GLU 274 HG3 -0.04 -0.06 -0.03 -0.04 2.34 2.16 1xdoA1 VAL 275 H -0.12 0.48 -0.18 -0.55 8.24 7.88 1xdoA1 VAL 275 HA -0.05 0.00 0.37 -0.75 4.13 3.70 1xdoA1 VAL 275 HB -0.22 0.11 0.14 -0.04 2.12 2.11 1xdoA1 VAL 275 HG13 -0.02 -0.02 -0.16 -0.04 0.97 0.73 1xdoA1 VAL 275 HG23 0.08 0.10 0.02 -0.04 0.95 1.11 1xdoA1 LEU 276 H -0.19 0.56 -0.31 -0.55 8.37 7.89 1xdoA1 LEU 276 HA -0.23 -0.04 0.37 -0.75 4.35 3.69 1xdoA1 LEU 276 HB2 -0.29 0.17 0.04 -0.04 1.64 1.52 1xdoA1 LEU 276 HB3 -0.57 -0.05 -0.10 -0.04 1.64 0.88 1xdoA1 LEU 276 HG -0.20 0.14 -0.03 -0.04 1.64 1.52 1xdoA1 LEU 276 HD13 0.05 -0.03 -0.16 -0.04 0.93 0.75 1xdoA1 LEU 276 HD23 -0.17 -0.02 -0.15 -0.04 0.89 0.51 1xdoA1 ARG 277 H -0.19 0.60 -0.07 -0.55 8.46 8.24 1xdoA1 ARG 277 HA -0.25 0.00 0.29 -0.75 4.34 3.63 1xdoA1 ARG 277 HB2 -0.10 0.03 0.13 -0.04 1.90 1.92 1xdoA1 ARG 277 HB3 -0.09 0.01 -0.09 -0.04 1.80 1.59 1xdoA1 ARG 277 HG2 -0.02 -0.03 -0.02 -0.04 1.67 1.56 1xdoA1 ARG 277 HG3 -0.03 -0.07 -0.07 -0.04 1.67 1.46 1xdoA1 ARG 277 HD2 -0.05 0.01 -0.04 -0.04 3.22 3.10 1xdoA1 ARG 277 HD3 -0.05 0.05 0.01 -0.04 3.22 3.19 1xdoA1 GLU 278 H -0.13 0.42 -0.47 -0.55 8.60 7.88 1xdoA1 GLU 278 HA -0.09 0.07 0.47 -0.75 4.29 3.99 1xdoA1 GLU 278 HB2 -0.07 0.16 0.16 -0.04 2.09 2.30 1xdoA1 GLU 278 HB3 -0.05 -0.04 -0.03 -0.04 1.99 1.82 1xdoA1 GLU 278 HG2 -0.05 -0.03 -0.06 -0.04 2.34 2.16 1xdoA1 GLU 278 HG3 -0.06 0.14 -0.01 -0.04 2.34 2.37 1xdoA1 LYS 279 H -0.11 0.55 0.13 -0.55 8.42 8.43 1xdoA1 LYS 279 HA -0.07 0.03 0.38 -0.75 4.32 3.91 1xdoA1 LYS 279 HB2 -0.15 0.04 0.06 -0.04 1.87 1.78 1xdoA1 LYS 279 HB3 -0.11 -0.22 0.03 -0.04 1.79 1.46 1xdoA1 LYS 279 HG2 -0.06 0.16 0.10 -0.04 1.46 1.62 1xdoA1 LYS 279 HG3 -0.05 -0.08 -0.05 -0.04 1.46 1.23 1xdoA1 LYS 279 HD2 -0.01 -0.05 0.07 -0.04 1.69 1.66 1xdoA1 LYS 279 HD3 -0.03 -0.03 0.07 -0.04 1.68 1.65 1xdoA1 LYS 279 HE2 -0.00 -0.08 -0.03 -0.04 2.99 2.84 1xdoA1 LYS 279 HE3 0.01 -0.08 -0.06 -0.04 2.99 2.82 1xdoA1 LEU 280 H -0.21 0.55 -0.79 -0.55 8.37 7.37 1xdoA1 LEU 280 HA -0.17 0.10 0.76 -0.75 4.35 4.27 1xdoA1 LEU 280 HB2 -0.38 0.17 -0.05 -0.04 1.64 1.34 1xdoA1 LEU 280 HB3 -0.26 -0.04 0.06 -0.04 1.64 1.35 1xdoA1 LEU 280 HG -0.35 -0.03 -0.19 -0.04 1.64 1.03 1xdoA1 LEU 280 HD13 -0.54 -0.02 -0.17 -0.04 0.93 0.16 1xdoA1 LEU 280 HD23 -0.24 0.01 -0.26 -0.04 0.89 0.36 1xdoA1 THR 281 H -0.11 0.51 -0.33 -0.55 8.28 7.81 1xdoA1 THR 281 HA -0.08 0.05 0.28 -0.75 4.39 3.88 1xdoA1 THR 281 HB -0.08 0.06 -0.08 -0.04 4.32 4.18 1xdoA1 THR 281 HG23 -0.04 -0.04 0.09 -0.04 1.22 1.19 1xdoA1 ILE 282 H -0.14 0.39 -0.54 -0.55 8.25 7.40 1xdoA1 ILE 282 HA -0.15 -0.04 0.41 -0.75 4.18 3.64 1xdoA1 ILE 282 HB -0.11 0.01 0.20 -0.04 1.89 1.94 1xdoA1 ILE 282 HG23 -0.04 -0.01 -0.15 -0.04 0.93 0.68 1xdoA1 SER 283 H -0.21 0.23 0.39 -0.55 8.46 8.32 1xdoA1 SER 283 HA -0.06 0.10 0.45 -0.75 4.49 4.23 1xdoA1 SER 283 HB2 0.03 -0.25 0.22 -0.04 3.95 3.91 1xdoA1 SER 283 HB3 -0.05 0.11 0.12 -0.04 3.93 4.07 1xdoA1 ARG 284 H 0.06 0.07 0.14 -0.55 8.46 8.18 1xdoA1 ARG 284 HA 0.02 0.14 0.44 -0.75 4.34 4.19 1xdoA1 ARG 284 HB2 0.09 0.05 0.05 -0.04 1.90 2.05 1xdoA1 ARG 284 HB3 0.07 0.01 0.15 -0.04 1.80 1.99 1xdoA1 ARG 284 HG2 0.23 0.03 0.15 -0.04 1.67 2.04 1xdoA1 ARG 284 HG3 0.64 -0.66 0.23 -0.04 1.67 1.84 1xdoA1 ARG 284 HD2 0.05 0.02 0.05 -0.04 3.22 3.31 1xdoA1 ARG 284 HD3 0.10 0.05 0.04 -0.04 3.22 3.37 1xdoA1 TYR 285 H 0.60 0.05 0.06 -0.55 8.29 8.45 1xdoA1 TYR 285 HA -0.00 0.06 0.33 -0.75 4.56 4.19 1xdoA1 TYR 285 HB2 -0.01 0.05 0.10 -0.04 3.06 3.16 1xdoA1 TYR 285 HB3 -0.02 -0.01 0.12 -0.04 2.98 3.03 1xdoA1 TYR 285 HD2 -0.01 -0.04 -0.04 -0.04 7.15 7.02 1xdoA1 TYR 285 HE2 -0.01 -0.01 -0.26 -0.04 6.85 6.53 1xdoA1 ASP 286 H -0.31 0.01 -1.04 -0.55 8.40 6.50 1xdoA1 ASP 286 HA -0.16 -0.16 0.62 -0.75 4.63 4.18 1xdoA1 ASP 286 HB2 -0.20 0.20 -0.09 -0.04 2.71 2.58 1xdoA1 ASP 286 HB3 -0.13 0.15 0.05 -0.04 2.70 2.72 1xdoA1 SER 287 H -0.03 0.52 0.34 -0.55 8.46 8.75 1xdoA1 SER 287 HA 0.01 0.19 0.96 -0.75 4.49 4.89 1xdoA1 SER 287 HB2 0.01 0.04 -0.01 -0.04 3.95 3.94 1xdoA1 SER 287 HB3 -0.00 -0.05 0.12 -0.04 3.93 3.95 1xdoA1 ILE 288 H 0.03 0.23 0.19 -0.55 8.25 8.16 1xdoA1 ILE 288 HA 0.17 0.19 1.08 -0.75 4.18 4.86 1xdoA1 ILE 288 HB 0.12 -0.04 0.10 -0.04 1.89 2.03 1xdoA1 ILE 288 HG23 0.36 -0.01 -0.05 -0.04 0.93 1.20 1xdoA1 VAL 289 H -0.07 1.00 0.39 -0.55 8.24 9.01 1xdoA1 VAL 289 HA -0.07 0.21 1.06 -0.75 4.13 4.57 1xdoA1 VAL 289 HB -0.15 -0.05 0.02 -0.04 2.12 1.90 1xdoA1 VAL 289 HG13 -0.15 0.01 -0.11 -0.04 0.97 0.68 1xdoA1 VAL 289 HG23 -0.07 -0.03 -0.29 -0.04 0.95 0.52 1xdoA1 PRO 290 HA -1.49 0.20 0.69 -0.51 4.44 3.33 1xdoA1 PRO 290 HB2 -0.46 -0.05 0.02 -0.04 2.28 1.75 1xdoA1 PRO 290 HB3 -1.00 0.03 0.05 -0.04 2.02 1.06 1xdoA1 PRO 290 HG2 -0.20 -0.01 0.08 -0.04 2.03 1.85 1xdoA1 PRO 290 HG3 -0.10 0.03 0.08 -0.04 2.03 2.00 1xdoA1 PRO 290 HD2 -0.14 0.09 0.28 -0.04 3.68 3.86 1xdoA1 PRO 290 HD3 -0.07 0.17 0.16 -0.04 3.65 3.88 1xdoA1 GLY 291 H -0.37 0.62 0.25 -0.55 8.43 8.38 1xdoA1 GLY 291 HA2 -0.13 -0.15 0.42 -0.51 4.01 3.64 1xdoA1 GLY 291 HA3 -0.13 0.22 0.82 -0.51 4.01 4.42 1xdoA1 GLY 292 H -0.07 0.04 0.16 -0.55 8.43 8.01 1xdoA1 GLY 292 HA2 -0.10 -0.03 0.45 -0.51 4.01 3.82 1xdoA1 GLY 292 HA3 -0.12 0.21 0.33 -0.51 4.01 3.92 1xdoA1 ARG 293 H -0.29 0.13 0.19 -0.55 8.46 7.94 1xdoA1 ARG 293 HA -0.24 0.08 0.64 -0.75 4.34 4.06 1xdoA1 ARG 293 HB2 -0.34 -0.02 0.12 -0.04 1.90 1.61 1xdoA1 ARG 293 HB3 -1.14 0.03 0.07 -0.04 1.80 0.73 1xdoA1 ARG 293 HG2 -0.60 -0.00 -0.00 -0.04 1.67 1.02 1xdoA1 ARG 293 HG3 -0.23 0.01 0.09 -0.04 1.67 1.50 1xdoA1 ARG 293 HD2 -0.16 0.01 0.03 -0.04 3.22 3.06 1xdoA1 ARG 293 HD3 -0.37 0.02 -0.00 -0.04 3.22 2.83 1xdoA1 TYR 294 H -0.36 0.08 0.02 -0.55 8.29 7.48 1xdoA1 TYR 294 HA -0.22 0.19 0.92 -0.75 4.56 4.70 1xdoA1 TYR 294 HB2 -0.26 -0.00 -0.06 -0.04 3.06 2.69 1xdoA1 TYR 294 HB3 -0.27 0.10 0.01 -0.04 2.98 2.77 1xdoA1 TYR 294 HD2 -0.04 0.06 -0.06 -0.04 7.15 7.07 1xdoA1 TYR 294 HE2 0.05 0.00 -0.06 -0.04 6.85 6.80 1xdoA1 HIS 295 H 0.03 0.23 0.10 -0.55 8.41 8.23 1xdoA1 HIS 295 HA 0.15 0.15 0.65 -0.75 4.63 4.83 1xdoA1 HIS 295 HB2 0.06 0.04 -0.12 -0.04 3.26 3.19 1xdoA1 HIS 295 HB3 0.05 -0.03 0.03 -0.04 3.20 3.21 1xdoA1 HIS 295 HD2 0.00 -0.02 -0.14 -0.04 6.97 6.77 1xdoA1 HIS 295 HE1 -0.01 0.06 -0.46 -0.04 7.75 7.31 1xdoA1 ASN 296 H 0.19 0.18 0.09 -0.55 8.53 8.44 1xdoA1 ASN 296 HA 0.10 0.04 0.37 -0.75 4.76 4.51 1xdoA1 ASN 296 HB2 0.03 0.22 -0.09 -0.04 2.88 2.99 1xdoA1 ASN 296 HB3 0.02 -0.07 0.26 -0.04 2.79 2.96 1xdoA1 ASN 296 HD21 -0.00 0.21 0.01 -0.04 7.03 7.21 1xdoA1 ASN 296 HD22 -0.02 -0.07 -0.02 -0.04 7.74 7.59 1xdoA1 PHE 297 H 0.30 0.14 -0.11 -0.55 8.34 8.12 1xdoA1 PHE 297 HA -0.11 0.15 0.32 -0.75 4.62 4.23 1xdoA1 PHE 297 HB2 -0.13 -0.04 0.02 -0.04 3.15 2.95 1xdoA1 PHE 297 HB3 -0.10 0.09 -0.07 -0.04 3.06 2.93 1xdoA1 PHE 297 HD2 -0.31 -0.04 -0.13 -0.04 7.28 6.77 1xdoA1 PHE 297 HE2 -0.52 0.08 -0.10 -0.04 7.38 6.80 1xdoA1 PHE 297 HZ -0.18 -0.03 -0.06 -0.04 7.32 7.01 1xdoA1 LYS 298 H 0.15 -0.03 -0.50 -0.55 8.42 7.49 1xdoA1 LYS 298 HA 0.18 0.21 0.41 -0.75 4.32 4.37 1xdoA1 LYS 298 HB2 0.11 0.06 0.05 -0.04 1.87 2.05 1xdoA1 LYS 298 HB3 0.11 -0.03 -0.01 -0.04 1.79 1.82 1xdoA1 LYS 298 HG2 0.08 -0.14 -0.03 -0.04 1.46 1.34 1xdoA1 LYS 298 HG3 0.08 0.09 -0.22 -0.04 1.46 1.37 1xdoA1 LYS 298 HD2 0.08 0.02 -0.03 -0.04 1.69 1.72 1xdoA1 LYS 298 HD3 0.08 -0.02 0.00 -0.04 1.68 1.70 1xdoA1 LYS 298 HE2 0.03 -0.02 0.03 -0.04 2.99 2.98 1xdoA1 LYS 298 HE3 0.02 0.02 -0.03 -0.04 2.99 2.95 1xdoA1 ASP 299 H 0.13 0.45 -0.45 -0.55 8.40 7.98 1xdoA1 ASP 299 HA 0.14 0.05 0.29 -0.75 4.63 4.36 1xdoA1 ASP 299 HB2 0.08 0.26 0.13 -0.04 2.71 3.13 1xdoA1 ASP 299 HB3 0.11 -0.03 0.04 -0.04 2.70 2.78 1xdoA1 PHE 300 H 0.45 0.60 -0.71 -0.55 8.34 8.12 1xdoA1 PHE 300 HA 0.33 0.07 0.53 -0.75 4.62 4.79 1xdoA1 PHE 300 HB2 0.24 0.28 0.05 -0.04 3.15 3.69 1xdoA1 PHE 300 HB3 0.17 0.07 -0.04 -0.04 3.06 3.21 1xdoA1 PHE 300 HD2 0.19 0.02 -0.12 -0.04 7.28 7.32 1xdoA1 PHE 300 HE2 0.20 -0.01 -0.05 -0.04 7.38 7.48 1xdoA1 PHE 300 HZ 0.24 -0.02 -0.05 -0.04 7.32 7.45 1xdoA1 ILE 301 H 0.24 0.54 -0.18 -0.55 8.25 8.30 1xdoA1 ILE 301 HA 0.11 0.14 0.55 -0.75 4.18 4.22 1xdoA1 ILE 301 HB 0.10 -0.01 -0.01 -0.04 1.89 1.93 1xdoA1 ILE 301 HG23 0.03 -0.00 0.06 -0.04 0.93 0.98 1xdoA1 ASN 302 H 0.17 0.19 -0.62 -0.55 8.53 7.73 1xdoA1 ASN 302 HA 0.04 0.24 0.83 -0.75 4.76 5.11 1xdoA1 ASN 302 HB2 0.11 0.05 -0.01 -0.04 2.88 2.98 1xdoA1 ASN 302 HB3 0.04 -0.02 0.10 -0.04 2.79 2.87 1xdoA1 ASN 302 HD21 0.06 -0.03 -0.10 -0.04 7.03 6.91 1xdoA1 ASN 302 HD22 0.08 0.02 -0.05 -0.04 7.74 7.75 1xdoA1 PHE 303 H 0.10 0.28 -0.32 -0.55 8.34 7.85 1xdoA1 PHE 303 HA -0.62 -0.02 0.36 -0.75 4.62 3.58 1xdoA1 PHE 303 HB2 -0.56 -0.02 0.12 -0.04 3.15 2.65 1xdoA1 PHE 303 HB3 -0.29 0.01 0.06 -0.04 3.06 2.79 1xdoA1 PHE 303 HD2 -1.12 -0.03 -0.08 -0.04 7.28 6.00 1xdoA1 PHE 303 HE2 -0.53 -0.08 -0.06 -0.04 7.38 6.67 1xdoA1 PHE 303 HZ -0.30 -0.06 -0.10 -0.04 7.32 6.82 1xdoA1 PRO 304 HA -0.18 0.08 0.41 -0.51 4.44 4.24 1xdoA1 PRO 304 HB2 -0.24 0.01 -0.05 -0.04 2.28 1.96 1xdoA1 PRO 304 HB3 -0.20 0.05 0.10 -0.04 2.02 1.93 1xdoA1 PRO 304 HG2 -0.80 -0.03 -0.10 -0.04 2.03 1.06 1xdoA1 PRO 304 HG3 -0.38 0.06 -0.01 -0.04 2.03 1.65 1xdoA1 PRO 304 HD2 -2.01 -0.01 0.15 -0.04 3.68 1.76 1xdoA1 PRO 304 HD3 -0.43 0.13 0.19 -0.04 3.65 3.50 1xdoA1 ASN 305 H -0.11 0.18 0.07 -0.55 8.53 8.12 1xdoA1 ASN 305 HA -0.04 0.18 0.96 -0.75 4.76 5.10 1xdoA1 ASN 305 HB2 -0.02 0.06 -0.10 -0.04 2.88 2.79 1xdoA1 ASN 305 HB3 -0.04 0.02 0.10 -0.04 2.79 2.82 1xdoA1 ASN 305 HD21 -0.02 -0.02 -0.56 -0.04 7.03 6.39 1xdoA1 ASN 305 HD22 -0.02 0.02 -0.16 -0.04 7.74 7.54 1xdoA1 VAL 306 H -0.06 0.21 -0.04 -0.55 8.24 7.80 1xdoA1 VAL 306 HA -0.06 0.19 0.70 -0.75 4.13 4.21 1xdoA1 VAL 306 HB -0.05 0.03 -0.00 -0.04 2.12 2.05 1xdoA1 VAL 306 HG13 -0.06 0.01 0.08 -0.04 0.97 0.96 1xdoA1 VAL 306 HG23 -0.15 0.00 -0.22 -0.04 0.95 0.54 1xdoA1 GLY 307 H -0.03 -0.03 -0.43 -0.55 8.43 7.39 1xdoA1 GLY 307 HA2 -0.02 0.30 0.83 -0.51 4.01 4.61 1xdoA1 GLY 307 HA3 -0.02 -0.02 0.29 -0.51 4.01 3.75 1xdoA1 LYS 308 H -0.02 0.14 0.15 -0.55 8.42 8.13 1xdoA1 LYS 308 HA -0.02 0.19 0.68 -0.75 4.32 4.42 1xdoA1 LYS 308 HB2 -0.02 -0.01 0.15 -0.04 1.87 1.95 1xdoA1 LYS 308 HB3 -0.01 -0.03 0.09 -0.04 1.79 1.79 1xdoA1 LYS 308 HG2 -0.01 0.06 0.01 -0.04 1.46 1.48 1xdoA1 LYS 308 HG3 -0.02 0.04 0.03 -0.04 1.46 1.47 1xdoA1 LYS 308 HD2 -0.01 -0.00 0.04 -0.04 1.69 1.67 1xdoA1 LYS 308 HD3 -0.01 -0.02 0.03 -0.04 1.68 1.64 1xdoA1 LYS 308 HE2 -0.01 0.01 0.01 -0.04 2.99 2.96 1xdoA1 LYS 308 HE3 -0.01 0.06 0.01 -0.04 2.99 3.01 1xdoA1 ALA 309 H -0.01 0.19 0.14 -0.55 8.40 8.18 1xdoA1 ALA 309 HA -0.01 0.08 0.28 -0.75 4.34 3.93 1xdoA1 ALA 309 HB3 -0.01 0.02 0.06 -0.04 1.41 1.44 1xdoA1 ASN 310 H -0.01 -0.02 -0.56 -0.55 8.53 7.39 1xdoA1 ASN 310 HA -0.01 0.06 0.37 -0.75 4.76 4.43 1xdoA1 ASN 310 HB2 -0.02 0.01 0.02 -0.04 2.88 2.85 1xdoA1 ASN 310 HB3 -0.02 0.02 0.07 -0.04 2.79 2.82 1xdoA1 ASN 310 HD21 -0.01 -0.01 0.00 -0.04 7.03 6.97 1xdoA1 ASN 310 HD22 -0.01 0.04 0.02 -0.04 7.74 7.75 1xdoA1 LEU 311 H -0.02 0.67 -0.16 -0.55 8.37 8.31 1xdoA1 LEU 311 HA -0.02 -0.07 0.50 -0.75 4.35 4.00 1xdoA1 LEU 311 HB2 -0.02 0.06 -0.10 -0.04 1.64 1.54 1xdoA1 LEU 311 HB3 -0.02 -0.19 0.15 -0.04 1.64 1.54 1xdoA1 LEU 311 HG -0.02 0.17 0.11 -0.04 1.64 1.85 1xdoA1 LEU 311 HD13 -0.02 -0.02 0.04 -0.04 0.93 0.88 1xdoA1 LEU 311 HD23 -0.03 0.01 0.02 -0.04 0.89 0.84 1xdoA1 VAL 312 H -0.01 0.86 -0.37 -0.55 8.24 8.17 1xdoA1 VAL 312 HA -0.01 0.01 0.85 -0.75 4.13 4.23 1xdoA1 VAL 312 HB -0.01 0.07 -0.01 -0.04 2.12 2.13 1xdoA1 VAL 312 HG13 -0.01 0.08 -0.02 -0.04 0.97 0.97 1xdoA1 VAL 312 HG23 -0.01 -0.03 -0.25 -0.04 0.95 0.61 1xdoA1 ASN 313 H -0.01 0.06 0.10 -0.55 8.53 8.14 1xdoA1 ASN 313 HA -0.01 0.08 0.51 -0.75 4.76 4.58 1xdoA1 ASN 313 HB2 -0.02 -0.03 0.11 -0.04 2.88 2.90 1xdoA1 ASN 313 HB3 -0.02 0.06 -0.11 -0.04 2.79 2.68 1xdoA1 ASN 313 HD21 -0.01 0.01 0.04 -0.04 7.03 7.03 1xdoA1 ASN 313 HD22 -0.02 -0.00 0.10 -0.04 7.74 7.78 1xdoA1 LYS 314 H -0.02 0.09 0.16 -0.55 8.42 8.10 1xdoA1 LYS 314 HA -0.01 0.15 0.59 -0.75 4.32 4.29 1xdoA1 LYS 314 HB2 -0.02 0.02 -0.06 -0.04 1.87 1.77 1xdoA1 LYS 314 HB3 -0.01 0.01 0.05 -0.04 1.79 1.80 1xdoA1 LYS 314 HG2 -0.02 -0.00 0.05 -0.04 1.46 1.45 1xdoA1 LYS 314 HG3 -0.02 0.04 0.17 -0.04 1.46 1.60 1xdoA1 LYS 314 HD2 -0.03 0.01 0.08 -0.04 1.69 1.71 1xdoA1 LYS 314 HD3 -0.04 -0.05 0.18 -0.04 1.68 1.74 1xdoA1 LYS 314 HE2 -0.05 0.05 -0.06 -0.04 2.99 2.88 1xdoA1 LYS 314 HE3 -0.03 0.00 0.01 -0.04 2.99 2.93 1xdoA1 PRO 315 HA 0.01 0.01 0.50 -0.51 4.44 4.45 1xdoA1 PRO 315 HB2 0.01 0.04 -0.06 -0.04 2.28 2.22 1xdoA1 PRO 315 HB3 0.01 0.02 0.05 -0.04 2.02 2.06 1xdoA1 PRO 315 HG2 0.00 -0.00 0.11 -0.04 2.03 2.10 1xdoA1 PRO 315 HG3 0.00 0.02 0.07 -0.04 2.03 2.08 1xdoA1 PRO 315 HD2 -0.01 0.03 0.22 -0.04 3.68 3.89 1xdoA1 PRO 315 HD3 -0.00 0.28 0.22 -0.04 3.65 4.11 1xdoA1 LEU 316 H -0.01 0.10 0.16 -0.55 8.37 8.08 1xdoA1 LEU 316 HA -0.10 0.12 0.55 -0.75 4.35 4.17 1xdoA1 LEU 316 HB2 -0.08 0.00 -0.04 -0.04 1.64 1.49 1xdoA1 LEU 316 HB3 -0.60 0.02 0.06 -0.04 1.64 1.08 1xdoA1 LEU 316 HG 0.02 -0.03 0.12 -0.04 1.64 1.70 1xdoA1 LEU 316 HD13 -0.14 -0.02 0.03 -0.04 0.93 0.76 1xdoA1 LEU 316 HD23 -0.17 0.00 -0.05 -0.04 0.89 0.64 1xdoA1 PRO 317 HA 0.06 0.01 0.49 -0.51 4.44 4.50 1xdoA1 PRO 317 HB2 0.13 0.00 -0.02 -0.04 2.28 2.36 1xdoA1 PRO 317 HB3 0.08 -0.00 0.05 -0.04 2.02 2.11 1xdoA1 PRO 317 HG2 0.09 0.00 0.07 -0.04 2.03 2.14 1xdoA1 PRO 317 HG3 0.05 0.08 0.04 -0.04 2.03 2.15 1xdoA1 PRO 317 HD2 0.15 0.05 0.19 -0.04 3.68 4.03 1xdoA1 PRO 317 HD3 0.01 0.20 0.27 -0.04 3.65 4.09 1xdoA1 ARG 318 H 0.07 0.04 0.13 -0.55 8.46 8.15 1xdoA1 ARG 318 HA 0.15 0.25 0.37 -0.75 4.34 4.35 1xdoA1 ARG 318 HB2 0.08 -0.14 0.03 -0.04 1.90 1.82 1xdoA1 ARG 318 HB3 0.13 -0.05 -0.44 -0.04 1.80 1.39 1xdoA1 ARG 318 HG2 0.02 0.36 0.00 -0.04 1.67 2.01 1xdoA1 ARG 318 HG3 0.03 -0.03 0.06 -0.04 1.67 1.70 1xdoA1 ARG 318 HD2 -0.01 0.01 0.01 -0.04 3.22 3.19 1xdoA1 ARG 318 HD3 0.04 -0.18 0.01 -0.04 3.22 3.05 1xdoA1 LEU 319 H 0.19 0.86 0.36 -0.55 8.37 9.23 1xdoA1 LEU 319 HA 0.16 0.11 0.75 -0.75 4.35 4.62 1xdoA1 LEU 319 HB2 0.15 0.01 0.11 -0.04 1.64 1.86 1xdoA1 LEU 319 HB3 0.18 0.02 0.00 -0.04 1.64 1.80 1xdoA1 LEU 319 HG 0.16 0.19 0.10 -0.04 1.64 2.05 1xdoA1 LEU 319 HD13 -0.19 -0.02 -0.02 -0.04 0.93 0.66 1xdoA1 LEU 319 HD23 0.10 -0.01 -0.01 -0.04 0.89 0.93 1xdoA1 ARG 320 H 0.19 0.20 0.17 -0.55 8.46 8.47 1xdoA1 ARG 320 HA 0.32 -0.01 0.56 -0.75 4.34 4.45 1xdoA1 ARG 320 HB2 0.18 0.05 0.07 -0.04 1.90 2.16 1xdoA1 ARG 320 HB3 0.29 -0.00 -0.12 -0.04 1.80 1.93 1xdoA1 ARG 320 HG2 0.10 0.03 -0.03 -0.04 1.67 1.73 1xdoA1 ARG 320 HG3 0.10 0.06 -0.01 -0.04 1.67 1.78 1xdoA1 ARG 320 HD2 -0.08 -0.09 -0.07 -0.04 3.22 2.93 1xdoA1 ARG 320 HD3 0.02 0.03 -0.07 -0.04 3.22 3.16 1xdoA1 HIS 321 H 1.01 0.11 0.08 -0.55 8.41 9.06 1xdoA1 HIS 321 HA 0.25 0.21 0.60 -0.75 4.63 4.94 1xdoA1 HIS 321 HB2 -0.10 0.05 0.09 -0.04 3.26 3.26 1xdoA1 HIS 321 HB3 0.07 -0.07 0.20 -0.04 3.20 3.36 1xdoA1 HIS 321 HD2 -0.11 -0.03 -0.02 -0.04 6.97 6.76 1xdoA1 HIS 321 HE1 0.00 0.09 -0.00 -0.04 7.75 7.80 1xdoA1 ILE 322 H 0.14 0.44 0.06 -0.55 8.25 8.34 1xdoA1 ILE 322 HA 0.10 0.02 0.20 -0.75 4.18 3.74 1xdoA1 ILE 322 HB 0.02 0.06 0.04 -0.04 1.89 1.97 1xdoA1 ILE 322 HG23 -0.00 -0.01 -0.17 -0.04 0.93 0.70 1xdoA1 TRP 323 H -0.30 0.08 -0.49 -0.55 7.97 6.71 1xdoA1 TRP 323 HA -0.12 0.05 0.37 -0.75 4.62 4.17 1xdoA1 TRP 323 HB2 -0.44 0.04 0.05 -0.04 3.23 2.84 1xdoA1 TRP 323 HB3 -0.65 -0.04 0.03 -0.04 3.23 2.52 1xdoA1 TRP 323 HD1 -0.73 -0.07 -0.25 -0.04 7.22 6.13 1xdoA1 TRP 323 HE1 -0.37 0.42 0.03 -0.04 10.20 10.24 1xdoA1 TRP 323 HE3 -0.06 -0.00 0.01 -0.04 7.59 7.49 1xdoA1 TRP 323 HZ2 0.12 0.02 -0.04 -0.04 7.44 7.49 1xdoA1 TRP 323 HZ3 0.01 0.01 -0.01 -0.04 7.13 7.09 1xdoA1 TRP 323 HH2 0.11 0.01 -0.05 -0.04 7.19 7.22 1xdoA1 PHE 324 H 0.13 0.45 -0.08 -0.55 8.34 8.28 1xdoA1 PHE 324 HA 0.05 0.01 0.30 -0.75 4.62 4.23 1xdoA1 PHE 324 HB2 -0.16 0.07 0.03 -0.04 3.15 3.05 1xdoA1 PHE 324 HB3 0.01 -0.01 -0.02 -0.04 3.06 3.00 1xdoA1 PHE 324 HD2 -0.25 0.01 0.03 -0.04 7.28 7.04 1xdoA1 PHE 324 HE2 -0.06 0.01 -0.04 -0.04 7.38 7.25 1xdoA1 PHE 324 HZ 0.01 -0.00 -0.07 -0.04 7.32 7.22 1xdoA1 ASP 325 H 0.07 0.45 -0.61 -0.55 8.40 7.76 1xdoA1 ASP 325 HA 0.08 0.17 0.69 -0.75 4.63 4.83 1xdoA1 ASP 325 HB2 0.04 0.11 0.04 -0.04 2.71 2.85 1xdoA1 ASP 325 HB3 0.04 -0.03 -0.00 -0.04 2.70 2.66 1xdoA1 LYS 326 H -0.20 0.31 -0.04 -0.55 8.42 7.94 1xdoA1 LYS 326 HA -0.25 -0.06 0.36 -0.75 4.32 3.62 1xdoA1 LYS 326 HB2 -1.08 0.14 0.11 -0.04 1.87 1.00 1xdoA1 LYS 326 HB3 -0.85 -0.16 -0.01 -0.04 1.79 0.73 1xdoA1 LYS 326 HG2 -0.36 -0.04 0.05 -0.04 1.46 1.07 1xdoA1 LYS 326 HG3 -0.39 0.06 0.08 -0.04 1.46 1.17 1xdoA1 LYS 326 HD2 -1.43 0.04 0.05 -0.04 1.69 0.31 1xdoA1 LYS 326 HD3 -1.10 -0.04 -0.00 -0.04 1.68 0.50 1xdoA1 LYS 326 HE2 -0.09 -0.01 -0.01 -0.04 2.99 2.85 1xdoA1 LYS 326 HE3 -0.21 0.01 -0.00 -0.04 2.99 2.75 1xdoA1 ALA 327 H -0.18 0.07 0.19 -0.55 8.40 7.93 1xdoA1 ALA 327 HA -0.09 0.22 0.38 -0.75 4.34 4.11 1xdoA1 ALA 327 HB3 -0.09 -0.01 0.10 -0.04 1.41 1.38 1xdoA1 GLN 328 H -0.39 -0.01 -0.45 -0.55 8.47 7.07 1xdoA1 GLN 328 HA -0.14 0.09 0.41 -0.75 4.36 3.98 1xdoA1 GLN 328 HB2 -0.23 0.00 0.05 -0.04 2.15 1.93 1xdoA1 GLN 328 HB3 -0.23 -0.02 0.03 -0.04 2.02 1.76 1xdoA1 GLN 328 HG2 -0.61 -0.11 -0.06 -0.04 2.40 1.58 1xdoA1 GLN 328 HG3 -1.35 0.08 -0.21 -0.04 2.39 0.87 1xdoA1 GLN 328 HE21 -0.25 0.01 -0.02 -0.04 6.97 6.68 1xdoA1 GLN 328 HE22 -0.37 -0.04 -0.02 -0.04 7.69 7.22 1xdoA1 PHE 329 H -0.25 0.65 -0.46 -0.55 8.34 7.73 1xdoA1 PHE 329 HA -0.07 0.02 0.79 -0.75 4.62 4.60 1xdoA1 PHE 329 HB2 -0.15 0.28 -0.04 -0.04 3.15 3.20 1xdoA1 PHE 329 HB3 -0.07 -0.09 -0.10 -0.04 3.06 2.76 1xdoA1 PHE 329 HD2 -0.31 0.13 -0.17 -0.04 7.28 6.88 1xdoA1 PHE 329 HE2 -1.38 0.01 -0.07 -0.04 7.38 5.89 1xdoA1 PHE 329 HZ -0.94 -0.01 -0.04 -0.04 7.32 6.29 1xdoA1 ARG 330 H 0.14 0.08 0.12 -0.55 8.46 8.24 1xdoA1 ARG 330 HA 0.06 0.18 0.48 -0.75 4.34 4.31 1xdoA1 ARG 330 HB2 0.06 0.04 0.10 -0.04 1.90 2.05 1xdoA1 ARG 330 HB3 0.07 -0.10 0.05 -0.04 1.80 1.78 1xdoA1 ARG 330 HG2 0.05 -0.01 -0.01 -0.04 1.67 1.66 1xdoA1 ARG 330 HG3 0.04 0.05 0.05 -0.04 1.67 1.78 1xdoA1 ARG 330 HD2 0.04 0.01 0.01 -0.04 3.22 3.23 1xdoA1 ARG 330 HD3 0.04 -0.04 -0.02 -0.04 3.22 3.16 1xdoA1 ASN 331 H 0.09 0.03 0.01 -0.55 8.53 8.12 1xdoA1 ASN 331 HA 0.06 0.30 0.51 -0.75 4.76 4.88 1xdoA1 ASN 331 HB2 0.04 -0.12 0.14 -0.04 2.88 2.89 1xdoA1 ASN 331 HB3 0.06 0.24 -0.16 -0.04 2.79 2.89 1xdoA1 ASN 331 HD21 0.09 0.03 -0.08 -0.04 7.03 7.03 1xdoA1 ASN 331 HD22 0.07 0.13 -0.14 -0.04 7.74 7.76 1xdoA1 GLY 332 H -0.06 0.24 0.11 -0.55 8.43 8.17 1xdoA1 GLY 332 HA2 0.15 0.13 0.34 -0.51 4.01 4.13 1xdoA1 GLY 332 HA3 -0.20 0.08 0.31 -0.51 4.01 3.69 1xdoA1 PHE 333 H -0.21 0.13 -0.22 -0.55 8.34 7.49 1xdoA1 PHE 333 HA -0.08 0.08 0.40 -0.75 4.62 4.26 1xdoA1 PHE 333 HB2 -0.12 0.01 -0.04 -0.04 3.15 2.96 1xdoA1 PHE 333 HB3 -0.32 0.07 -0.02 -0.04 3.06 2.75 1xdoA1 PHE 333 HD2 -0.97 0.00 -0.06 -0.04 7.28 6.21 1xdoA1 PHE 333 HE2 -0.25 0.03 -0.10 -0.04 7.38 7.02 1xdoA1 PHE 333 HZ -0.18 0.03 -0.04 -0.04 7.32 7.10 1xdoA1 ASP 334 H 0.04 0.29 -0.32 -0.55 8.40 7.86 1xdoA1 ASP 334 HA 0.06 0.12 0.49 -0.75 4.63 4.54 1xdoA1 ASP 334 HB2 -0.03 0.06 0.13 -0.04 2.71 2.83 1xdoA1 ASP 334 HB3 0.04 0.09 0.07 -0.04 2.70 2.86 1xdoA1 ALA 335 H -0.33 0.29 -0.13 -0.55 8.40 7.69 1xdoA1 ALA 335 HA -1.99 0.08 0.36 -0.75 4.34 2.04 1xdoA1 ALA 335 HB3 -0.40 0.04 -0.00 -0.04 1.41 1.01 1xdoA1 ILE 336 H 0.03 0.33 -0.27 -0.55 8.25 7.78 1xdoA1 ILE 336 HA 0.03 0.30 0.50 -0.75 4.18 4.26 1xdoA1 ILE 336 HB 0.42 0.04 -0.08 -0.04 1.89 2.23 1xdoA1 ILE 336 HG23 0.14 -0.03 -0.29 -0.04 0.93 0.71 1xdoA1 ARG 337 H 0.18 0.46 -0.18 -0.55 8.46 8.37 1xdoA1 ARG 337 HA -0.05 -0.07 0.33 -0.75 4.34 3.80 1xdoA1 ARG 337 HB2 0.15 -0.03 0.09 -0.04 1.90 2.07 1xdoA1 ARG 337 HB3 0.13 0.07 0.20 -0.04 1.80 2.15 1xdoA1 ARG 337 HG2 0.06 0.03 -0.17 -0.04 1.67 1.54 1xdoA1 ARG 337 HG3 0.01 -0.04 -0.04 -0.04 1.67 1.56 1xdoA1 ARG 337 HD2 0.05 -0.00 -0.03 -0.04 3.22 3.20 1xdoA1 ARG 337 HD3 0.03 -0.03 -0.01 -0.04 3.22 3.17 1xdoA1 GLU 338 H 0.01 0.34 -0.49 -0.55 8.60 7.92 1xdoA1 GLU 338 HA 0.11 -0.01 0.38 -0.75 4.29 4.02 1xdoA1 GLU 338 HB2 0.14 -0.00 0.08 -0.04 2.09 2.27 1xdoA1 GLU 338 HB3 0.19 0.19 0.12 -0.04 1.99 2.44 1xdoA1 GLU 338 HG2 0.81 -0.04 -0.05 -0.04 2.34 3.02 1xdoA1 GLU 338 HG3 0.57 -0.01 -0.34 -0.04 2.34 2.52 1xdoA1 ARG 339 H 0.10 0.46 -0.09 -0.55 8.46 8.37 1xdoA1 ARG 339 HA -0.07 0.04 0.69 -0.75 4.34 4.24 1xdoA1 ARG 339 HB2 -0.52 0.01 -0.04 -0.04 1.90 1.31 1xdoA1 ARG 339 HB3 -0.40 -0.01 0.02 -0.04 1.80 1.38 1xdoA1 ARG 339 HG2 -0.04 0.05 0.09 -0.04 1.67 1.73 1xdoA1 ARG 339 HG3 0.19 -0.02 -0.45 -0.04 1.67 1.35 1xdoA1 ARG 339 HD2 -0.08 -0.02 0.00 -0.04 3.22 3.08 1xdoA1 ARG 339 HD3 -0.40 -0.01 -0.05 -0.04 3.22 2.72 1xdoA1 ASP 340 H -0.14 0.03 0.19 -0.55 8.40 7.93 1xdoA1 ASP 340 HA -0.10 0.14 0.67 -0.75 4.63 4.59 1xdoA1 ASP 340 HB2 -0.14 -0.07 0.22 -0.04 2.71 2.67 1xdoA1 ASP 340 HB3 -0.13 0.01 0.04 -0.04 2.70 2.57 1xdoA1 VAL 341 H -0.10 0.62 0.47 -0.55 8.24 8.68 1xdoA1 VAL 341 HA -0.26 0.17 0.96 -0.75 4.13 4.24 1xdoA1 VAL 341 HB 0.01 -0.08 0.18 -0.04 2.12 2.19 1xdoA1 VAL 341 HG13 -0.08 -0.02 -0.14 -0.04 0.97 0.69 1xdoA1 VAL 341 HG23 -0.35 0.07 -0.11 -0.04 0.95 0.52 1xdoA1 LEU 342 H -0.21 0.24 0.14 -0.55 8.37 7.99 1xdoA1 LEU 342 HA -0.10 0.28 1.18 -0.75 4.35 4.95 1xdoA1 LEU 342 HB2 -0.14 -0.05 -0.04 -0.04 1.64 1.37 1xdoA1 LEU 342 HB3 -0.12 -0.00 0.16 -0.04 1.64 1.64 1xdoA1 LEU 342 HG 0.03 0.01 -0.32 -0.04 1.64 1.32 1xdoA1 LEU 342 HD13 -0.06 0.02 -0.05 -0.04 0.93 0.80 1xdoA1 LEU 342 HD23 -0.23 -0.01 -0.06 -0.04 0.89 0.56 1xdoA1 LEU 343 H -0.08 0.70 0.33 -0.55 8.37 8.77 1xdoA1 LEU 343 HA -0.25 0.15 0.84 -0.75 4.35 4.34 1xdoA1 LEU 343 HB2 -0.11 0.02 0.10 -0.04 1.64 1.61 1xdoA1 LEU 343 HB3 -0.30 0.03 -0.13 -0.04 1.64 1.19 1xdoA1 LEU 343 HG -0.20 0.02 -0.03 -0.04 1.64 1.39 1xdoA1 LEU 343 HD13 -0.34 0.02 -0.25 -0.04 0.93 0.32 1xdoA1 LEU 343 HD23 0.19 -0.00 -0.06 -0.04 0.89 0.98 1xdoA1 TYR 344 H 0.86 0.21 0.10 -0.55 8.29 8.90 1xdoA1 TYR 344 HA -0.26 0.30 1.06 -0.75 4.56 4.91 1xdoA1 TYR 344 HB2 0.13 -0.02 -0.09 -0.04 3.06 3.04 1xdoA1 TYR 344 HB3 0.12 -0.04 0.09 -0.04 2.98 3.11 1xdoA1 TYR 344 HD2 -0.51 0.04 -0.13 -0.04 7.15 6.51 1xdoA1 TYR 344 HE2 -0.42 -0.06 -0.19 -0.04 6.85 6.14 1xdoA1 TYR 345 H -0.30 0.69 0.28 -0.55 8.29 8.41 1xdoA1 TYR 345 HA -0.02 0.04 0.68 -0.75 4.56 4.51 1xdoA1 TYR 345 HB2 -0.06 -0.18 0.13 -0.04 3.06 2.90 1xdoA1 TYR 345 HB3 -0.04 0.19 0.15 -0.04 2.98 3.24 1xdoA1 TYR 345 HD2 0.14 0.11 -0.28 -0.04 7.15 7.08 1xdoA1 TYR 345 HE2 0.23 0.08 -0.34 -0.04 6.85 6.78 1xdoA1 PRO 346 HA -0.02 0.04 0.39 -0.51 4.44 4.34 1xdoA1 PRO 346 HB2 -0.34 -0.02 0.11 -0.04 2.28 1.99 1xdoA1 PRO 346 HB3 -0.33 0.29 0.25 -0.04 2.02 2.20 1xdoA1 PRO 346 HG2 -1.10 -0.02 -0.08 -0.04 2.03 0.79 1xdoA1 PRO 346 HG3 -1.44 0.05 -0.06 -0.04 2.03 0.54 1xdoA1 PRO 346 HD2 -1.09 -0.03 0.31 -0.04 3.68 2.83 1xdoA1 PRO 346 HD3 -0.56 0.31 0.07 -0.04 3.65 3.42 1xdoA1 TYR 347 H -0.47 0.14 -0.16 -0.55 8.29 7.24 1xdoA1 TYR 347 HA 0.13 0.10 0.41 -0.75 4.56 4.44 1xdoA1 TYR 347 HB2 -0.15 0.09 0.06 -0.04 3.06 3.02 1xdoA1 TYR 347 HB3 -0.03 -0.02 0.09 -0.04 2.98 2.98 1xdoA1 TYR 347 HD2 0.09 0.04 -0.16 -0.04 7.15 7.07 1xdoA1 TYR 347 HE2 -0.11 0.10 -0.06 -0.04 6.85 6.73 1xdoA1 HIS 348 H 0.23 0.21 -0.06 -0.55 8.41 8.25 1xdoA1 HIS 348 HA 0.22 0.31 0.90 -0.75 4.63 5.30 1xdoA1 HIS 348 HB2 0.15 -0.07 -0.22 -0.04 3.26 3.08 1xdoA1 HIS 348 HB3 0.29 -0.01 -0.03 -0.04 3.20 3.40 1xdoA1 HIS 348 HD2 0.26 0.20 -0.22 -0.04 6.97 7.16 1xdoA1 HIS 348 HE1 0.05 0.08 0.05 -0.04 7.75 7.89 1xdoA1 THR 349 H 0.28 0.37 0.06 -0.55 8.28 8.44 1xdoA1 THR 349 HA 0.16 0.22 0.55 -0.75 4.39 4.57 1xdoA1 THR 349 HB -0.02 -0.35 -0.01 -0.04 4.32 3.91 1xdoA1 THR 349 HG23 0.06 0.06 -0.10 -0.04 1.22 1.19 1xdoA1 PHE 350 H 0.15 0.28 0.15 -0.55 8.34 8.37 1xdoA1 PHE 350 HA -0.12 0.11 0.44 -0.75 4.62 4.31 1xdoA1 PHE 350 HB2 -0.32 0.08 0.09 -0.04 3.15 2.96 1xdoA1 PHE 350 HB3 -0.11 0.03 0.03 -0.04 3.06 2.97 1xdoA1 PHE 350 HD2 -0.44 0.03 -0.07 -0.04 7.28 6.76 1xdoA1 PHE 350 HE2 -0.01 0.01 -0.08 -0.04 7.38 7.26 1xdoA1 PHE 350 HZ 0.09 -0.01 -0.05 -0.04 7.32 7.31 1xdoA1 GLU 351 H 0.02 0.05 -0.35 -0.55 8.60 7.76 1xdoA1 GLU 351 HA -0.07 0.05 0.17 -0.75 4.29 3.69 1xdoA1 GLU 351 HB2 -0.05 0.01 0.03 -0.04 2.09 2.04 1xdoA1 GLU 351 HB3 -0.22 0.04 -0.12 -0.04 1.99 1.65 1xdoA1 GLU 351 HG2 -0.06 0.08 -0.04 -0.04 2.34 2.28 1xdoA1 GLU 351 HG3 -0.09 -0.00 0.01 -0.04 2.34 2.21 1xdoA1 HIS 352 H -0.16 0.26 -0.64 -0.55 8.41 7.32 1xdoA1 HIS 352 HA -0.25 0.14 0.57 -0.75 4.63 4.34 1xdoA1 HIS 352 HB2 -0.15 0.02 0.08 -0.04 3.26 3.18 1xdoA1 HIS 352 HB3 -0.69 0.02 -0.03 -0.04 3.20 2.45 1xdoA1 HIS 352 HD2 0.10 0.10 0.04 -0.04 6.97 7.17 1xdoA1 HIS 352 HE1 0.14 0.09 -0.10 -0.04 7.75 7.83 1xdoA1 VAL 353 H -0.16 0.22 0.03 -0.55 8.24 7.78 1xdoA1 VAL 353 HA -0.01 0.03 0.34 -0.75 4.13 3.73 1xdoA1 VAL 353 HB -0.94 0.10 0.10 -0.04 2.12 1.34 1xdoA1 VAL 353 HG13 0.05 0.00 -0.17 -0.04 0.97 0.81 1xdoA1 VAL 353 HG23 0.15 0.00 0.00 -0.04 0.95 1.07 1xdoA1 LEU 354 H -0.33 0.33 -0.51 -0.55 8.37 7.32 1xdoA1 LEU 354 HA -0.10 0.03 0.35 -0.75 4.35 3.88 1xdoA1 LEU 354 HB2 -0.09 0.03 -0.10 -0.04 1.64 1.43 1xdoA1 LEU 354 HB3 -0.03 0.04 -0.09 -0.04 1.64 1.51 1xdoA1 LEU 354 HG -0.16 0.03 -0.15 -0.04 1.64 1.32 1xdoA1 LEU 354 HD13 0.17 -0.01 -0.10 -0.04 0.93 0.95 1xdoA1 LEU 354 HD23 0.15 -0.00 -0.11 -0.04 0.89 0.89 1xdoA1 GLU 355 H -0.13 0.36 -0.27 -0.55 8.60 8.02 1xdoA1 GLU 355 HA -0.05 0.08 0.53 -0.75 4.29 4.09 1xdoA1 GLU 355 HB2 -0.10 0.08 0.31 -0.04 2.09 2.33 1xdoA1 GLU 355 HB3 -0.07 -0.07 -0.02 -0.04 1.99 1.80 1xdoA1 GLU 355 HG2 -0.02 -0.01 0.03 -0.04 2.34 2.29 1xdoA1 GLU 355 HG3 -0.05 -0.00 0.04 -0.04 2.34 2.29 1xdoA1 LEU 356 H -0.15 0.67 -0.01 -0.55 8.37 8.33 1xdoA1 LEU 356 HA -0.24 -0.04 0.37 -0.75 4.35 3.68 1xdoA1 LEU 356 HB2 -0.13 0.07 0.07 -0.04 1.64 1.61 1xdoA1 LEU 356 HB3 -0.06 0.08 -0.01 -0.04 1.64 1.61 1xdoA1 LEU 356 HG -0.23 -0.02 -0.07 -0.04 1.64 1.28 1xdoA1 LEU 356 HD13 0.10 0.01 -0.13 -0.04 0.93 0.87 1xdoA1 LEU 356 HD23 -0.91 -0.02 -0.05 -0.04 0.89 -0.13 1xdoA1 LEU 357 H -0.14 0.59 -0.14 -0.55 8.37 8.14 1xdoA1 LEU 357 HA -0.21 0.01 0.31 -0.75 4.35 3.70 1xdoA1 LEU 357 HB2 -0.13 0.06 0.04 -0.04 1.64 1.57 1xdoA1 LEU 357 HB3 -0.19 -0.01 -0.05 -0.04 1.64 1.34 1xdoA1 LEU 357 HG -0.31 0.11 0.04 -0.04 1.64 1.45 1xdoA1 LEU 357 HD13 -0.07 -0.03 -0.10 -0.04 0.93 0.69 1xdoA1 LEU 357 HD23 -1.02 -0.01 -0.08 -0.04 0.89 -0.26 1xdoA1 ARG 358 H -0.07 0.30 -0.57 -0.55 8.46 7.57 1xdoA1 ARG 358 HA -0.02 0.04 0.43 -0.75 4.34 4.04 1xdoA1 ARG 358 HB2 -0.03 0.06 0.13 -0.04 1.90 2.01 1xdoA1 ARG 358 HB3 0.01 0.10 0.10 -0.04 1.80 1.98 1xdoA1 ARG 358 HG2 0.08 0.01 -0.02 -0.04 1.67 1.70 1xdoA1 ARG 358 HG3 -0.06 -0.03 0.05 -0.04 1.67 1.59 1xdoA1 ARG 358 HD2 -0.06 -0.03 -0.01 -0.04 3.22 3.08 1xdoA1 ARG 358 HD3 -0.01 -0.01 -0.00 -0.04 3.22 3.16 1xdoA1 GLN 359 H -0.03 0.40 -0.26 -0.55 8.47 8.03 1xdoA1 GLN 359 HA -0.13 0.09 0.52 -0.75 4.36 4.09 1xdoA1 GLN 359 HB2 -0.06 0.08 0.22 -0.04 2.15 2.35 1xdoA1 GLN 359 HB3 -0.06 -0.09 0.04 -0.04 2.02 1.87 1xdoA1 GLN 359 HG2 0.03 0.00 0.01 -0.04 2.40 2.40 1xdoA1 GLN 359 HG3 -0.03 0.49 0.10 -0.04 2.39 2.90 1xdoA1 GLN 359 HE21 -0.13 -0.13 -0.05 -0.04 6.97 6.62 1xdoA1 GLN 359 HE22 -0.11 0.06 -0.64 -0.04 7.69 6.97 1xdoA1 ALA 360 H 0.03 0.53 0.05 -0.55 8.40 8.46 1xdoA1 ALA 360 HA -0.03 -0.04 0.33 -0.75 4.34 3.85 1xdoA1 ALA 360 HB3 0.06 0.01 0.01 -0.04 1.41 1.45 1xdoA1 SER 361 H 0.01 0.16 -0.97 -0.55 8.46 7.11 1xdoA1 SER 361 HA 0.02 0.07 0.36 -0.75 4.49 4.18 1xdoA1 SER 361 HB2 0.12 -0.07 0.06 -0.04 3.95 4.01 1xdoA1 SER 361 HB3 0.02 -0.00 0.03 -0.04 3.93 3.94 1xdoA1 PHE 362 H -0.15 0.46 -0.15 -0.55 8.34 7.95 1xdoA1 PHE 362 HA 0.02 0.24 0.65 -0.75 4.62 4.79 1xdoA1 PHE 362 HB2 0.03 -0.03 0.11 -0.04 3.15 3.22 1xdoA1 PHE 362 HB3 0.04 0.01 -0.26 -0.04 3.06 2.81 1xdoA1 PHE 362 HD2 -0.00 0.08 -0.00 -0.04 7.28 7.31 1xdoA1 PHE 362 HE2 -0.00 -0.05 -0.06 -0.04 7.38 7.23 1xdoA1 PHE 362 HZ 0.01 -0.07 -0.03 -0.04 7.32 7.19 1xdoA1 ASP 363 H -0.36 0.27 0.05 -0.55 8.40 7.82 1xdoA1 ASP 363 HA -0.31 0.09 0.57 -0.75 4.63 4.23 1xdoA1 ASP 363 HB2 -0.31 -0.02 0.01 -0.04 2.71 2.35 1xdoA1 ASP 363 HB3 -0.24 0.03 0.07 -0.04 2.70 2.52 1xdoA1 PRO 364 HA -0.02 0.18 0.38 -0.51 4.44 4.47 1xdoA1 PRO 364 HB2 -0.02 -0.08 0.08 -0.04 2.28 2.21 1xdoA1 PRO 364 HB3 -0.00 0.03 0.11 -0.04 2.02 2.12 1xdoA1 PRO 364 HG2 0.02 -0.04 0.13 -0.04 2.03 2.10 1xdoA1 PRO 364 HG3 0.04 0.13 0.16 -0.04 2.03 2.31 1xdoA1 PRO 364 HD2 -0.06 -0.05 0.25 -0.04 3.68 3.78 1xdoA1 PRO 364 HD3 -0.02 0.42 0.45 -0.04 3.65 4.47 1xdoA1 SER 365 H -0.11 -0.01 -0.32 -0.55 8.46 7.48 1xdoA1 SER 365 HA -0.07 0.12 0.52 -0.75 4.49 4.30 1xdoA1 SER 365 HB2 -0.10 0.28 0.09 -0.04 3.95 4.18 1xdoA1 SER 365 HB3 -0.07 -0.05 0.08 -0.04 3.93 3.84 1xdoA1 VAL 366 H -0.17 0.51 -0.27 -0.55 8.24 7.76 1xdoA1 VAL 366 HA -0.20 -0.04 0.67 -0.75 4.13 3.80 1xdoA1 VAL 366 HB -0.13 0.28 0.17 -0.04 2.12 2.40 1xdoA1 VAL 366 HG13 -0.10 -0.01 -0.12 -0.04 0.97 0.71 1xdoA1 VAL 366 HG23 -0.34 -0.11 0.04 -0.04 0.95 0.50 1xdoA1 LEU 367 H -0.08 0.41 0.45 -0.55 8.37 8.61 1xdoA1 LEU 367 HA -0.04 0.23 0.76 -0.75 4.35 4.55 1xdoA1 LEU 367 HB2 -0.03 -0.10 0.04 -0.04 1.64 1.51 1xdoA1 LEU 367 HB3 -0.02 -0.01 0.03 -0.04 1.64 1.60 1xdoA1 LEU 367 HG -0.05 -0.00 0.13 -0.04 1.64 1.68 1xdoA1 LEU 367 HD13 -0.02 -0.03 -0.08 -0.04 0.93 0.77 1xdoA1 LEU 367 HD23 -0.03 0.04 -0.07 -0.04 0.89 0.79 1xdoA1 ALA 368 H -0.04 0.23 0.30 -0.55 8.40 8.34 1xdoA1 ALA 368 HA -0.04 0.17 0.68 -0.75 4.34 4.40 1xdoA1 ALA 368 HB3 -0.03 0.01 0.02 -0.04 1.41 1.37 1xdoA1 ILE 369 H -0.06 0.68 0.23 -0.55 8.25 8.54 1xdoA1 ILE 369 HA -0.04 0.22 0.98 -0.75 4.18 4.58 1xdoA1 ILE 369 HB -0.08 0.00 0.01 -0.04 1.89 1.78 1xdoA1 ILE 369 HG23 -0.13 -0.02 -0.18 -0.04 0.93 0.56 1xdoA1 LYS 370 H -0.12 0.62 0.40 -0.55 8.42 8.77 1xdoA1 LYS 370 HA -0.28 0.42 1.12 -0.75 4.32 4.83 1xdoA1 LYS 370 HB2 -0.69 -0.12 0.14 -0.04 1.87 1.16 1xdoA1 LYS 370 HB3 -1.37 -0.01 0.02 -0.04 1.79 0.39 1xdoA1 LYS 370 HG2 -0.25 0.09 -0.01 -0.04 1.46 1.25 1xdoA1 LYS 370 HG3 -0.20 -0.04 -0.17 -0.04 1.46 1.00 1xdoA1 LYS 370 HD2 -0.16 -0.06 -0.07 -0.04 1.69 1.36 1xdoA1 LYS 370 HD3 -0.30 -0.01 -0.08 -0.04 1.68 1.25 1xdoA1 LYS 370 HE2 -0.13 0.05 -0.08 -0.04 2.99 2.78 1xdoA1 LYS 370 HE3 -0.08 -0.01 -0.09 -0.04 2.99 2.77 1xdoA1 ILE 371 H -0.14 0.55 0.35 -0.55 8.25 8.46 1xdoA1 ILE 371 HA 0.46 0.12 0.72 -0.75 4.18 4.72 1xdoA1 ILE 371 HB 0.05 0.04 -0.17 -0.04 1.89 1.77 1xdoA1 ILE 371 HG23 -0.11 0.01 -0.13 -0.04 0.93 0.66 1xdoA1 ASN 372 H 0.34 0.35 0.30 -0.55 8.53 8.98 1xdoA1 ASN 372 HA 0.14 0.29 1.20 -0.75 4.76 5.63 1xdoA1 ASN 372 HB2 0.15 0.04 0.07 -0.04 2.88 3.09 1xdoA1 ASN 372 HB3 0.20 -0.03 0.05 -0.04 2.79 2.98 1xdoA1 ASN 372 HD21 0.23 0.26 0.28 -0.04 7.03 7.76 1xdoA1 ASN 372 HD22 0.19 -0.04 -0.08 -0.04 7.74 7.77 1xdoA1 ILE 373 H 0.08 0.90 0.44 -0.55 8.25 9.12 1xdoA1 ILE 373 HA 0.04 0.01 0.96 -0.75 4.18 4.43 1xdoA1 ILE 373 HB 0.10 0.08 0.35 -0.04 1.89 2.38 1xdoA1 ILE 373 HG23 0.25 0.01 0.01 -0.04 0.93 1.16 1xdoA1 TYR 374 H 0.32 0.08 0.04 -0.55 8.29 8.18 1xdoA1 TYR 374 HA 0.12 0.16 0.70 -0.75 4.56 4.78 1xdoA1 TYR 374 HB2 0.14 0.22 0.17 -0.04 3.06 3.54 1xdoA1 TYR 374 HB3 0.17 -0.11 0.20 -0.04 2.98 3.20 1xdoA1 TYR 374 HD2 0.12 -0.01 0.05 -0.04 7.15 7.27 1xdoA1 TYR 374 HE2 0.22 0.01 0.00 -0.04 6.85 7.05 1xdoA1 ARG 375 H -0.15 0.14 0.09 -0.55 8.46 7.99 1xdoA1 ARG 375 HA -0.10 0.29 0.76 -0.75 4.34 4.54 1xdoA1 ARG 375 HB2 -0.36 -0.04 0.23 -0.04 1.90 1.70 1xdoA1 ARG 375 HB3 -0.16 0.03 0.21 -0.04 1.80 1.84 1xdoA1 ARG 375 HG2 -0.38 0.32 0.08 -0.04 1.67 1.65 1xdoA1 ARG 375 HG3 -1.58 -0.02 0.04 -0.04 1.67 0.07 1xdoA1 ARG 375 HD2 -0.11 0.07 0.10 -0.04 3.22 3.24 1xdoA1 ARG 375 HD3 -0.15 -0.34 0.10 -0.04 3.22 2.78 1xdoA1 VAL 376 H 0.17 0.31 -0.34 -0.55 8.24 7.84 1xdoA1 VAL 376 HA 0.12 -0.11 0.32 -0.75 4.13 3.70 1xdoA1 VAL 376 HB 0.12 -0.08 -0.01 -0.04 2.12 2.11 1xdoA1 VAL 376 HG13 0.19 -0.04 -0.02 -0.04 0.97 1.06 1xdoA1 VAL 376 HG23 0.22 0.10 -0.10 -0.04 0.95 1.13 1xdoA1 ALA 377 H 0.05 0.05 0.07 -0.55 8.40 8.03 1xdoA1 ALA 377 HA 0.05 0.13 0.50 -0.75 4.34 4.26 1xdoA1 ALA 377 HB3 0.00 -0.06 0.15 -0.04 1.41 1.46 1xdoA1 LYS 378 H 0.09 0.09 0.11 -0.55 8.42 8.16 1xdoA1 LYS 378 HA 0.32 0.04 0.38 -0.75 4.32 4.30 1xdoA1 LYS 378 HB2 0.10 0.01 0.09 -0.04 1.87 2.02 1xdoA1 LYS 378 HB3 0.15 0.06 0.00 -0.04 1.79 1.96 1xdoA1 LYS 378 HG2 0.08 0.01 0.05 -0.04 1.46 1.56 1xdoA1 LYS 378 HG3 0.07 -0.06 0.08 -0.04 1.46 1.51 1xdoA1 LYS 378 HD2 0.05 0.02 0.01 -0.04 1.69 1.72 1xdoA1 LYS 378 HD3 0.06 0.03 0.01 -0.04 1.68 1.73 1xdoA1 LYS 378 HE2 0.09 -0.00 -0.01 -0.04 2.99 3.02 1xdoA1 LYS 378 HE3 0.04 -0.02 0.00 -0.04 2.99 2.98 1xdoA1 ASP 379 H 0.86 0.11 0.15 -0.55 8.40 8.97 1xdoA1 ASP 379 HA -0.31 -0.02 0.37 -0.75 4.63 3.91 1xdoA1 ASP 379 HB2 0.09 0.09 -0.14 -0.04 2.71 2.71 1xdoA1 ASP 379 HB3 -0.00 0.04 0.09 -0.04 2.70 2.78 1xdoA1 SER 380 H -0.43 0.08 0.00 -0.55 8.46 7.56 1xdoA1 SER 380 HA -0.07 0.09 0.28 -0.75 4.49 4.04 1xdoA1 SER 380 HB2 -0.41 0.07 0.12 -0.04 3.95 3.69 1xdoA1 SER 380 HB3 -0.16 -0.31 0.08 -0.04 3.93 3.50 1xdoA1 ARG 381 H -0.04 0.16 0.19 -0.55 8.46 8.22 1xdoA1 ARG 381 HA -0.07 0.20 0.58 -0.75 4.34 4.29 1xdoA1 ARG 381 HB2 -0.02 0.09 0.10 -0.04 1.90 2.03 1xdoA1 ARG 381 HB3 0.00 -0.04 0.03 -0.04 1.80 1.74 1xdoA1 ARG 381 HG2 -0.04 -0.01 0.12 -0.04 1.67 1.70 1xdoA1 ARG 381 HG3 -0.03 0.07 0.04 -0.04 1.67 1.71 1xdoA1 ARG 381 HD2 -0.01 -0.05 -0.09 -0.04 3.22 3.04 1xdoA1 ARG 381 HD3 -0.03 0.06 -0.03 -0.04 3.22 3.18 1xdoA1 ILE 382 H -0.08 -0.05 -0.14 -0.55 8.25 7.43 1xdoA1 ILE 382 HA -0.09 0.20 0.52 -0.75 4.18 4.05 1xdoA1 ILE 382 HB -0.13 -0.08 0.04 -0.04 1.89 1.68 1xdoA1 ILE 382 HG23 -0.22 0.04 -0.18 -0.04 0.93 0.53 1xdoA1 ILE 383 H -0.22 0.02 -0.31 -0.55 8.25 7.19 1xdoA1 ILE 383 HA -0.19 0.10 0.27 -0.75 4.18 3.61 1xdoA1 ILE 383 HB -0.34 0.20 0.01 -0.04 1.89 1.72 1xdoA1 ILE 383 HG23 -0.22 0.02 -0.22 -0.04 0.93 0.46 1xdoA1 ASP 384 H -0.12 0.17 -0.43 -0.55 8.40 7.47 1xdoA1 ASP 384 HA -0.03 0.08 0.31 -0.75 4.63 4.24 1xdoA1 ASP 384 HB2 -0.05 0.11 -0.02 -0.04 2.71 2.71 1xdoA1 ASP 384 HB3 0.02 0.04 -0.01 -0.04 2.70 2.70 1xdoA1 SER 385 H -0.07 0.18 -0.53 -0.55 8.46 7.49 1xdoA1 SER 385 HA -0.03 0.08 0.40 -0.75 4.49 4.18 1xdoA1 SER 385 HB2 -0.09 0.08 0.08 -0.04 3.95 3.98 1xdoA1 SER 385 HB3 -0.07 0.10 -0.13 -0.04 3.93 3.79 1xdoA1 MET 386 H -0.09 0.45 -0.18 -0.55 8.47 8.10 1xdoA1 MET 386 HA -0.08 0.06 0.33 -0.75 4.52 4.08 1xdoA1 MET 386 HB2 -0.11 0.07 0.01 -0.04 2.15 2.08 1xdoA1 MET 386 HB3 -0.09 0.01 -0.07 -0.04 2.03 1.83 1xdoA1 MET 386 HG2 -0.14 0.19 -0.07 -0.04 2.63 2.57 1xdoA1 MET 386 HG3 -0.13 -0.05 -0.14 -0.04 2.56 2.19 1xdoA1 MET 386 HE3 -0.14 0.02 -0.29 -0.04 2.10 1.65 1xdoA1 ILE 387 H -0.06 0.29 -0.54 -0.55 8.25 7.38 1xdoA1 ILE 387 HA -0.21 0.04 0.34 -0.75 4.18 3.59 1xdoA1 ILE 387 HB -0.03 0.21 0.11 -0.04 1.89 2.15 1xdoA1 ILE 387 HG23 -0.32 -0.01 -0.09 -0.04 0.93 0.47 1xdoA1 HIS 388 H 0.13 0.35 -0.14 -0.55 8.41 8.21 1xdoA1 HIS 388 HA 0.02 0.00 0.39 -0.75 4.63 4.29 1xdoA1 HIS 388 HB2 -0.00 0.04 0.18 -0.04 3.26 3.44 1xdoA1 HIS 388 HB3 0.05 0.13 -0.12 -0.04 3.20 3.22 1xdoA1 HIS 388 HD2 0.02 0.04 -0.04 -0.04 6.97 6.94 1xdoA1 HIS 388 HE1 0.01 -0.06 -0.04 -0.04 7.75 7.61 1xdoA1 ALA 389 H 0.05 0.49 -0.14 -0.55 8.40 8.25 1xdoA1 ALA 389 HA 0.04 0.21 0.35 -0.75 4.34 4.19 1xdoA1 ALA 389 HB3 -0.03 -0.02 -0.05 -0.04 1.41 1.27 1xdoA1 ALA 390 H -0.09 0.33 -0.47 -0.55 8.40 7.61 1xdoA1 ALA 390 HA -0.04 0.20 0.33 -0.75 4.34 4.08 1xdoA1 ALA 390 HB3 -0.17 0.03 -0.04 -0.04 1.41 1.18 1xdoA1 HIS 391 H -0.26 0.53 -0.01 -0.55 8.41 8.12 1xdoA1 HIS 391 HA -0.03 0.01 0.41 -0.75 4.63 4.26 1xdoA1 HIS 391 HB2 -0.13 0.07 0.14 -0.04 3.26 3.30 1xdoA1 HIS 391 HB3 -0.09 -0.12 0.10 -0.04 3.20 3.05 1xdoA1 HIS 391 HD2 -0.32 -0.09 -0.08 -0.04 6.97 6.44 1xdoA1 HIS 391 HE1 -0.04 -0.04 0.06 -0.04 7.75 7.69 1xdoA1 ASN 392 H 0.06 0.46 -0.61 -0.55 8.53 7.90 1xdoA1 ASN 392 HA 0.06 0.03 0.83 -0.75 4.76 4.92 1xdoA1 ASN 392 HB2 0.09 0.20 0.10 -0.04 2.88 3.22 1xdoA1 ASN 392 HB3 0.07 -0.13 0.14 -0.04 2.79 2.83 1xdoA1 ASN 392 HD21 0.23 -0.22 -0.04 -0.04 7.03 6.95 1xdoA1 ASN 392 HD22 0.20 0.49 -0.03 -0.04 7.74 8.37 1xdoA1 GLY 393 H 0.03 0.64 -0.24 -0.55 8.43 8.32 1xdoA1 GLY 393 HA2 0.02 -0.09 0.36 -0.51 4.01 3.79 1xdoA1 GLY 393 HA3 0.01 0.05 0.96 -0.51 4.01 4.51 1xdoA1 LYS 394 H -0.00 0.17 -0.07 -0.55 8.42 7.96 1xdoA1 LYS 394 HA -0.02 0.28 0.33 -0.75 4.32 4.16 1xdoA1 LYS 394 HB2 -0.03 -0.11 -0.34 -0.04 1.87 1.35 1xdoA1 LYS 394 HB3 -0.04 -0.15 -0.34 -0.04 1.79 1.22 1xdoA1 LYS 394 HG2 0.00 0.25 -0.19 -0.04 1.46 1.48 1xdoA1 LYS 394 HG3 -0.01 -0.14 -0.11 -0.04 1.46 1.16 1xdoA1 LYS 394 HD2 -0.05 -0.10 -0.18 -0.04 1.69 1.32 1xdoA1 LYS 394 HD3 -0.02 0.03 -0.00 -0.04 1.68 1.65 1xdoA1 LYS 394 HE2 0.02 0.05 -0.21 -0.04 2.99 2.82 1xdoA1 LYS 394 HE3 -0.00 -0.08 -0.40 -0.04 2.99 2.47 1xdoA1 LYS 395 H -0.02 0.42 0.34 -0.55 8.42 8.61 1xdoA1 LYS 395 HA -0.00 0.17 0.61 -0.75 4.32 4.34 1xdoA1 LYS 395 HB2 -0.01 0.02 0.12 -0.04 1.87 1.97 1xdoA1 LYS 395 HB3 -0.02 -0.14 0.22 -0.04 1.79 1.80 1xdoA1 LYS 395 HG2 -0.03 -0.02 -0.25 -0.04 1.46 1.12 1xdoA1 LYS 395 HG3 0.00 0.06 0.01 -0.04 1.46 1.49 1xdoA1 LYS 395 HD2 -0.01 0.01 -0.02 -0.04 1.69 1.62 1xdoA1 LYS 395 HD3 -0.03 -0.08 -0.04 -0.04 1.68 1.49 1xdoA1 LYS 395 HE2 -0.05 -0.04 -0.06 -0.04 2.99 2.80 1xdoA1 LYS 395 HE3 -0.08 -0.04 -0.11 -0.04 2.99 2.72 1xdoA1 VAL 396 H -0.01 0.40 0.30 -0.55 8.24 8.38 1xdoA1 VAL 396 HA -0.06 0.15 1.03 -0.75 4.13 4.49 1xdoA1 VAL 396 HB -0.04 -0.01 0.12 -0.04 2.12 2.15 1xdoA1 VAL 396 HG13 -0.07 -0.03 -0.18 -0.04 0.97 0.65 1xdoA1 VAL 396 HG23 -0.05 0.14 -0.22 -0.04 0.95 0.78 1xdoA1 THR 397 H -0.09 0.75 0.44 -0.55 8.28 8.83 1xdoA1 THR 397 HA 0.01 0.28 1.05 -0.75 4.39 4.97 1xdoA1 THR 397 HB -0.18 -0.16 0.18 -0.04 4.32 4.11 1xdoA1 THR 397 HG23 -0.14 -0.00 -0.08 -0.04 1.22 0.95 1xdoA1 VAL 398 H 0.03 0.83 0.32 -0.55 8.24 8.87 1xdoA1 VAL 398 HA -0.02 0.26 1.16 -0.75 4.13 4.78 1xdoA1 VAL 398 HB -0.04 -0.02 0.03 -0.04 2.12 2.05 1xdoA1 VAL 398 HG13 -0.06 -0.01 -0.17 -0.04 0.97 0.69 1xdoA1 VAL 398 HG23 -0.07 -0.01 -0.31 -0.04 0.95 0.52 1xdoA1 VAL 399 H 0.09 0.47 0.30 -0.55 8.24 8.56 1xdoA1 VAL 399 HA 0.02 0.31 0.96 -0.75 4.13 4.66 1xdoA1 VAL 399 HB 0.18 -0.16 0.11 -0.04 2.12 2.21 1xdoA1 VAL 399 HG13 0.08 0.01 -0.20 -0.04 0.97 0.81 1xdoA1 VAL 399 HG23 0.23 0.01 -0.13 -0.04 0.95 1.02 1xdoA1 VAL 400 H -0.16 0.74 0.34 -0.55 8.24 8.60 1xdoA1 VAL 400 HA 0.03 0.13 1.21 -0.75 4.13 4.75 1xdoA1 VAL 400 HB -0.04 0.16 0.07 -0.04 2.12 2.27 1xdoA1 VAL 400 HG13 -0.04 0.02 -0.05 -0.04 0.97 0.85 1xdoA1 VAL 400 HG23 -0.83 -0.03 0.03 -0.04 0.95 0.08 1xdoA1 GLU 401 H 0.13 0.23 0.20 -0.55 8.60 8.61 1xdoA1 GLU 401 HA 0.12 -0.00 0.76 -0.75 4.29 4.41 1xdoA1 GLU 401 HB2 0.15 0.14 0.19 -0.04 2.09 2.53 1xdoA1 GLU 401 HB3 0.17 -0.04 0.16 -0.04 1.99 2.24 1xdoA1 GLU 401 HG2 0.33 0.04 0.12 -0.04 2.34 2.79 1xdoA1 GLU 401 HG3 0.19 -0.09 -0.40 -0.04 2.34 2.00 1xdoA1 LEU 402 H 0.14 0.00 0.22 -0.55 8.37 8.18 1xdoA1 LEU 402 HA 0.10 0.24 0.88 -0.75 4.35 4.82 1xdoA1 LEU 402 HB2 0.09 -0.06 0.17 -0.04 1.64 1.79 1xdoA1 LEU 402 HB3 0.26 0.04 0.01 -0.04 1.64 1.91 1xdoA1 LEU 402 HG 0.09 0.12 0.04 -0.04 1.64 1.85 1xdoA1 LEU 402 HD13 0.09 -0.02 0.03 -0.04 0.93 0.99 1xdoA1 LEU 402 HD23 0.20 0.21 0.23 -0.04 0.89 1.49 1xdoA1 GLN 403 H 0.11 0.08 -0.24 -0.55 8.47 7.87 1xdoA1 GLN 403 HA 0.03 -0.05 0.51 -0.75 4.36 4.10 1xdoA1 GLN 403 HB2 0.06 -0.01 0.07 -0.04 2.15 2.24 1xdoA1 GLN 403 HB3 0.04 0.01 0.01 -0.04 2.02 2.04 1xdoA1 GLN 403 HG2 0.01 -0.08 -0.01 -0.04 2.40 2.28 1xdoA1 GLN 403 HG3 0.02 0.45 0.18 -0.04 2.39 3.00 1xdoA1 GLN 403 HE21 0.01 -0.03 -0.14 -0.04 6.97 6.77 1xdoA1 GLN 403 HE22 -0.00 -0.07 -0.08 -0.04 7.69 7.49 1xdoA1 ALA 404 H 0.02 0.08 -0.15 -0.55 8.40 7.81 1xdoA1 ALA 404 HA 0.24 0.14 0.53 -0.75 4.34 4.50 1xdoA1 ALA 404 HB3 -0.17 -0.04 -0.08 -0.04 1.41 1.08 1xdoA1 ARG 405 H 0.12 0.07 0.07 -0.55 8.46 8.17 1xdoA1 ARG 405 HA 0.15 0.21 0.50 -0.75 4.34 4.44 1xdoA1 ARG 405 HB2 0.14 -0.08 0.13 -0.04 1.90 2.06 1xdoA1 ARG 405 HB3 0.16 0.06 -0.03 -0.04 1.80 1.95 1xdoA1 ARG 405 HG2 0.12 0.07 -0.03 -0.04 1.67 1.79 1xdoA1 ARG 405 HG3 0.16 -0.03 0.01 -0.04 1.67 1.77 1xdoA1 ARG 405 HD2 0.09 0.01 -0.00 -0.04 3.22 3.27 1xdoA1 ARG 405 HD3 0.07 0.02 -0.01 -0.04 3.22 3.26 1xdoA1 PHE 406 H 0.17 -0.21 0.03 -0.55 8.34 7.78 1xdoA1 PHE 406 HA 0.00 0.28 0.75 -0.75 4.62 4.90 1xdoA1 PHE 406 HB2 0.02 -0.07 -0.05 -0.04 3.15 3.01 1xdoA1 PHE 406 HB3 0.01 0.03 -0.06 -0.04 3.06 3.01 1xdoA1 PHE 406 HD2 0.03 0.12 -0.09 -0.04 7.28 7.30 1xdoA1 PHE 406 HE2 0.03 0.01 0.01 -0.04 7.38 7.40 1xdoA1 PHE 406 HZ 0.04 0.03 0.01 -0.04 7.32 7.35 1xdoA1 ASP 407 H 0.05 -0.11 0.01 -0.55 8.40 7.79 1xdoA1 ASP 407 HA -0.03 0.21 0.68 -0.75 4.63 4.73 1xdoA1 ASP 407 HB2 -0.12 -0.09 0.20 -0.04 2.71 2.67 1xdoA1 ASP 407 HB3 -0.07 0.10 0.12 -0.04 2.70 2.81 1xdoA1 GLU 408 H -0.06 0.40 -0.38 -0.55 8.60 8.01 1xdoA1 GLU 408 HA -0.03 0.02 0.66 -0.75 4.29 4.18 1xdoA1 GLU 408 HB2 -0.03 0.22 -0.02 -0.04 2.09 2.22 1xdoA1 GLU 408 HB3 -0.01 0.10 -0.17 -0.04 1.99 1.86 1xdoA1 GLU 408 HG2 -0.10 0.11 -0.12 -0.04 2.34 2.19 1xdoA1 GLU 408 HG3 -0.09 -0.69 0.17 -0.04 2.34 1.70 1xdoA1 GLU 409 H -0.09 0.20 0.09 -0.55 8.60 8.25 1xdoA1 GLU 409 HA -0.09 0.16 0.42 -0.75 4.29 4.03 1xdoA1 GLU 409 HB2 -0.09 0.02 0.06 -0.04 2.09 2.04 1xdoA1 GLU 409 HB3 -0.09 0.04 0.17 -0.04 1.99 2.07 1xdoA1 GLU 409 HG2 -0.07 0.07 0.07 -0.04 2.34 2.37 1xdoA1 GLU 409 HG3 -0.08 -0.07 0.10 -0.04 2.34 2.25 1xdoA1 ALA 410 H -0.15 0.02 -1.17 -0.55 8.40 6.55 1xdoA1 ALA 410 HA -0.39 0.14 0.61 -0.75 4.34 3.96 1xdoA1 ALA 410 HB3 -0.24 0.02 -0.04 -0.04 1.41 1.11 1xdoA1 ASN 411 H -0.19 0.32 -0.28 -0.55 8.53 7.82 1xdoA1 ASN 411 HA -0.33 0.05 0.78 -0.75 4.76 4.51 1xdoA1 ASN 411 HB2 -0.01 0.11 0.13 -0.04 2.88 3.07 1xdoA1 ASN 411 HB3 0.09 0.07 0.25 -0.04 2.79 3.16 1xdoA1 ASN 411 HD21 -0.01 0.03 0.05 -0.04 7.03 7.06 1xdoA1 ASN 411 HD22 -0.05 -0.00 -0.06 -0.04 7.74 7.59 1xdoA1 ILE 412 H -0.16 0.16 -0.10 -0.55 8.25 7.60 1xdoA1 ILE 412 HA 0.08 0.23 0.66 -0.75 4.18 4.40 1xdoA1 ILE 412 HB -0.22 0.06 0.07 -0.04 1.89 1.76 1xdoA1 ILE 412 HG23 -0.12 0.01 0.07 -0.04 0.93 0.85 1xdoA1 HIS 413 H -0.06 -0.04 -0.13 -0.55 8.41 7.64 1xdoA1 HIS 413 HA 0.09 0.20 0.77 -0.75 4.63 4.94 1xdoA1 HIS 413 HB2 -0.19 -0.01 0.04 -0.04 3.26 3.06 1xdoA1 HIS 413 HB3 0.14 0.00 -0.03 -0.04 3.20 3.26 1xdoA1 HIS 413 HD2 -0.14 0.04 0.02 -0.04 6.97 6.85 1xdoA1 HIS 413 HE1 0.01 0.02 -0.00 -0.04 7.75 7.74 1xdoA1 TRP 414 H 0.24 -0.01 -0.21 -0.55 7.97 7.44 1xdoA1 TRP 414 HA 0.05 0.03 0.29 -0.75 4.62 4.24 1xdoA1 TRP 414 HB2 0.03 0.08 0.11 -0.04 3.23 3.41 1xdoA1 TRP 414 HB3 0.00 0.02 0.24 -0.04 3.23 3.45 1xdoA1 TRP 414 HD1 0.01 0.05 0.12 -0.04 7.22 7.35 1xdoA1 TRP 414 HE1 0.01 -0.04 0.02 -0.04 10.20 10.16 1xdoA1 TRP 414 HE3 0.07 -0.04 -0.22 -0.04 7.59 7.35 1xdoA1 TRP 414 HZ2 0.01 -0.22 0.18 -0.04 7.44 7.37 1xdoA1 TRP 414 HZ3 0.01 0.06 -0.04 -0.04 7.13 7.12 1xdoA1 TRP 414 HH2 0.01 0.01 0.10 -0.04 7.19 7.27 1xdoA1 ALA 415 H 0.27 0.92 -0.12 -0.55 8.40 8.92 1xdoA1 ALA 415 HA 0.10 0.10 0.64 -0.75 4.34 4.42 1xdoA1 ALA 415 HB3 0.24 0.05 -0.20 -0.04 1.41 1.46 1xdoA1 LYS 416 H 0.18 0.25 0.09 -0.55 8.42 8.38 1xdoA1 LYS 416 HA 0.10 0.06 0.35 -0.75 4.32 4.08 1xdoA1 LYS 416 HB2 0.09 0.05 0.01 -0.04 1.87 1.98 1xdoA1 LYS 416 HB3 0.09 0.04 0.15 -0.04 1.79 2.03 1xdoA1 LYS 416 HG2 0.18 -0.07 0.23 -0.04 1.46 1.75 1xdoA1 LYS 416 HG3 0.17 0.00 0.08 -0.04 1.46 1.67 1xdoA1 LYS 416 HD2 0.13 0.01 0.05 -0.04 1.69 1.83 1xdoA1 LYS 416 HD3 0.10 0.04 0.10 -0.04 1.68 1.88 1xdoA1 LYS 416 HE2 0.30 0.01 0.06 -0.04 2.99 3.31 1xdoA1 LYS 416 HE3 0.20 0.06 0.23 -0.04 2.99 3.45 1xdoA1 ARG 417 H 0.12 -0.04 -0.69 -0.55 8.46 7.30 1xdoA1 ARG 417 HA 0.05 0.08 0.39 -0.75 4.34 4.11 1xdoA1 ARG 417 HB2 0.02 0.04 -0.08 -0.04 1.90 1.84 1xdoA1 ARG 417 HB3 0.06 0.02 0.01 -0.04 1.80 1.85 1xdoA1 ARG 417 HG2 0.17 0.07 0.02 -0.04 1.67 1.89 1xdoA1 ARG 417 HG3 0.13 -0.12 -0.12 -0.04 1.67 1.51 1xdoA1 ARG 417 HD2 0.22 -0.11 -0.04 -0.04 3.22 3.24 1xdoA1 ARG 417 HD3 -0.02 0.02 -0.10 -0.04 3.22 3.08 1xdoA1 LEU 418 H 0.03 0.07 -0.03 -0.55 8.37 7.90 1xdoA1 LEU 418 HA -0.03 0.03 0.30 -0.75 4.35 3.90 1xdoA1 LEU 418 HB2 0.01 0.02 0.12 -0.04 1.64 1.75 1xdoA1 LEU 418 HB3 -0.02 0.02 -0.11 -0.04 1.64 1.49 1xdoA1 LEU 418 HG -0.03 -0.10 -0.04 -0.04 1.64 1.44 1xdoA1 LEU 418 HD13 -0.04 0.01 -0.04 -0.04 0.93 0.81 1xdoA1 LEU 418 HD23 -0.08 -0.00 -0.11 -0.04 0.89 0.66 1xdoA1 THR 419 H 0.04 0.24 -0.10 -0.55 8.28 7.91 1xdoA1 THR 419 HA 0.01 0.24 0.44 -0.75 4.39 4.32 1xdoA1 THR 419 HB 0.02 0.02 -0.04 -0.04 4.32 4.28 1xdoA1 THR 419 HG23 0.05 -0.01 0.06 -0.04 1.22 1.28 1xdoA1 GLU 420 H 0.03 0.30 -0.39 -0.55 8.60 8.00 1xdoA1 GLU 420 HA 0.02 -0.02 0.39 -0.75 4.29 3.93 1xdoA1 GLU 420 HB2 0.03 0.13 0.20 -0.04 2.09 2.41 1xdoA1 GLU 420 HB3 0.03 0.03 0.05 -0.04 1.99 2.07 1xdoA1 GLU 420 HG2 0.03 -0.01 0.11 -0.04 2.34 2.43 1xdoA1 GLU 420 HG3 0.03 -0.05 0.07 -0.04 2.34 2.35 1xdoA1 ALA 421 H 0.00 0.51 -0.06 -0.55 8.40 8.30 1xdoA1 ALA 421 HA 0.10 0.10 0.68 -0.75 4.34 4.46 1xdoA1 ALA 421 HB3 -0.12 -0.02 0.10 -0.04 1.41 1.32 1xdoA1 GLY 422 H -0.00 0.26 -0.12 -0.55 8.43 8.02 1xdoA1 GLY 422 HA2 0.01 -0.01 0.25 -0.51 4.01 3.75 1xdoA1 GLY 422 HA3 0.00 0.25 0.95 -0.51 4.01 4.70 1xdoA1 VAL 423 H -0.02 0.12 -0.02 -0.55 8.24 7.78 1xdoA1 VAL 423 HA 0.00 0.29 0.85 -0.75 4.13 4.51 1xdoA1 VAL 423 HB -0.02 -0.20 -0.27 -0.04 2.12 1.59 1xdoA1 VAL 423 HG13 -0.02 -0.01 -0.38 -0.04 0.97 0.52 1xdoA1 VAL 423 HG23 -0.07 0.01 -0.21 -0.04 0.95 0.65 1xdoA1 HIS 424 H 0.10 0.74 0.35 -0.55 8.41 9.06 1xdoA1 HIS 424 HA 0.02 0.06 0.68 -0.75 4.63 4.64 1xdoA1 HIS 424 HB2 -0.00 0.04 0.12 -0.04 3.26 3.38 1xdoA1 HIS 424 HB3 -0.01 -0.07 0.26 -0.04 3.20 3.33 1xdoA1 HIS 424 HD2 0.02 -0.00 -0.01 -0.04 6.97 6.93 1xdoA1 HIS 424 HE1 0.06 -0.00 -0.05 -0.04 7.75 7.70 1xdoA1 VAL 425 H -0.04 0.18 0.23 -0.55 8.24 8.07 1xdoA1 VAL 425 HA 0.01 0.26 0.85 -0.75 4.13 4.50 1xdoA1 VAL 425 HB 0.08 -0.02 0.09 -0.04 2.12 2.23 1xdoA1 VAL 425 HG13 -0.35 -0.01 -0.08 -0.04 0.97 0.48 1xdoA1 VAL 425 HG23 0.00 0.03 -0.07 -0.04 0.95 0.88 1xdoA1 ILE 426 H -0.08 0.49 0.38 -0.55 8.25 8.48 1xdoA1 ILE 426 HA 0.19 0.14 0.87 -0.75 4.18 4.62 1xdoA1 ILE 426 HB 0.09 -0.11 0.01 -0.04 1.89 1.84 1xdoA1 ILE 426 HG23 0.12 0.01 -0.16 -0.04 0.93 0.86 1xdoA1 PHE 427 H 0.42 0.16 0.15 -0.55 8.34 8.52 1xdoA1 PHE 427 HA 0.07 0.30 0.96 -0.75 4.62 5.20 1xdoA1 PHE 427 HB2 0.04 -0.03 0.11 -0.04 3.15 3.23 1xdoA1 PHE 427 HB3 0.04 0.12 0.11 -0.04 3.06 3.29 1xdoA1 PHE 427 HD2 0.04 0.02 -0.00 -0.04 7.28 7.30 1xdoA1 PHE 427 HE2 0.03 0.01 -0.07 -0.04 7.38 7.32 1xdoA1 PHE 427 HZ 0.04 -0.09 -0.09 -0.04 7.32 7.14 1xdoA1 SER 428 H 0.16 0.22 0.31 -0.55 8.46 8.60 1xdoA1 SER 428 HA 0.07 0.12 0.51 -0.75 4.49 4.44 1xdoA1 SER 428 HB2 0.06 -0.04 0.07 -0.04 3.95 3.99 1xdoA1 SER 428 HB3 0.10 -0.09 0.16 -0.04 3.93 4.05 1xdoA1 ALA 429 H 0.03 0.04 0.10 -0.55 8.40 8.02 1xdoA1 ALA 429 HA 0.05 0.11 0.30 -0.75 4.34 4.05 1xdoA1 ALA 429 HB3 0.01 -0.00 0.06 -0.04 1.41 1.44 1xdoA1 PRO 430 HA 0.03 0.07 0.35 -0.51 4.44 4.38 1xdoA1 PRO 430 HB2 0.03 -0.18 0.14 -0.04 2.28 2.23 1xdoA1 PRO 430 HB3 0.02 0.05 0.10 -0.04 2.02 2.15 1xdoA1 PRO 430 HG2 0.03 0.03 0.07 -0.04 2.03 2.13 1xdoA1 PRO 430 HG3 0.03 0.06 0.10 -0.04 2.03 2.18 1xdoA1 PRO 430 HD2 0.03 0.08 0.12 -0.04 3.68 3.87 1xdoA1 PRO 430 HD3 0.04 0.14 0.17 -0.04 3.65 3.96 1xdoA1 GLY 431 H 0.03 0.11 -0.08 -0.55 8.43 7.94 1xdoA1 GLY 431 HA2 0.05 0.24 0.88 -0.51 4.01 4.67 1xdoA1 GLY 431 HA3 0.03 -0.04 0.30 -0.51 4.01 3.79 1xdoA1 LEU 432 H 0.07 0.39 -0.14 -0.55 8.37 8.15 1xdoA1 LEU 432 HA 0.07 0.19 0.87 -0.75 4.35 4.72 1xdoA1 LEU 432 HB2 0.04 -0.01 -0.22 -0.04 1.64 1.40 1xdoA1 LEU 432 HB3 0.05 -0.02 -0.04 -0.04 1.64 1.59 1xdoA1 LEU 432 HG 0.00 0.03 -0.06 -0.04 1.64 1.57 1xdoA1 LEU 432 HD13 0.03 -0.03 -0.28 -0.04 0.93 0.61 1xdoA1 LEU 432 HD23 0.05 -0.03 0.03 -0.04 0.89 0.90 1xdoA1 LYS 433 H 0.08 0.21 0.17 -0.55 8.42 8.33 1xdoA1 LYS 433 HA 0.15 0.23 1.10 -0.75 4.32 5.04 1xdoA1 LYS 433 HB2 0.10 -0.04 0.12 -0.04 1.87 2.01 1xdoA1 LYS 433 HB3 0.17 -0.05 -0.06 -0.04 1.79 1.81 1xdoA1 LYS 433 HG2 0.22 0.28 -0.09 -0.04 1.46 1.83 1xdoA1 LYS 433 HG3 0.12 0.02 -0.30 -0.04 1.46 1.26 1xdoA1 LYS 433 HD2 0.13 -0.05 -0.09 -0.04 1.69 1.64 1xdoA1 LYS 433 HD3 0.25 -0.15 -0.10 -0.04 1.68 1.64 1xdoA1 LYS 433 HE2 0.13 0.17 -0.47 -0.04 2.99 2.78 1xdoA1 LYS 433 HE3 0.09 0.05 -0.19 -0.04 2.99 2.90 1xdoA1 ILE 434 H 0.02 0.22 0.09 -0.55 8.25 8.03 1xdoA1 ILE 434 HA -0.04 0.17 0.90 -0.75 4.18 4.45 1xdoA1 ILE 434 HB 0.01 -0.03 0.23 -0.04 1.89 2.05 1xdoA1 ILE 434 HG23 -0.03 0.03 0.00 -0.04 0.93 0.89 1xdoA1 HIS 435 H -0.05 0.44 0.10 -0.55 8.41 8.36 1xdoA1 HIS 435 HA -0.78 0.02 0.55 -0.75 4.63 3.66 1xdoA1 HIS 435 HB2 -0.11 -0.08 0.04 -0.04 3.26 3.07 1xdoA1 HIS 435 HB3 -0.07 0.02 0.07 -0.04 3.20 3.17 1xdoA1 HIS 435 HD2 0.26 -0.10 0.07 -0.04 6.97 7.17 1xdoA1 HIS 435 HE1 0.03 0.13 0.27 -0.04 7.75 8.13 1xdoA1 ALA 436 H -0.14 0.05 -0.56 -0.55 8.40 7.20 1xdoA1 ALA 436 HA -0.15 0.29 0.85 -0.75 4.34 4.58 1xdoA1 ALA 436 HB3 -0.06 -0.06 -0.06 -0.04 1.41 1.19 1xdoA1 LYS 437 H -0.02 0.30 0.09 -0.55 8.42 8.24 1xdoA1 LYS 437 HA 0.30 0.12 0.90 -0.75 4.32 4.88 1xdoA1 LYS 437 HB2 -0.14 0.14 0.25 -0.04 1.87 2.07 1xdoA1 LYS 437 HB3 -0.20 -0.12 0.13 -0.04 1.79 1.55 1xdoA1 LYS 437 HG2 0.05 -0.44 0.14 -0.04 1.46 1.18 1xdoA1 LYS 437 HG3 0.18 0.06 -0.20 -0.04 1.46 1.47 1xdoA1 LYS 437 HD2 -0.16 -0.53 -1.27 -0.04 1.69 -0.30 1xdoA1 LYS 437 HD3 -0.15 0.51 -0.34 -0.04 1.68 1.66 1xdoA1 LYS 437 HE2 -0.69 0.52 -0.19 -0.04 2.99 2.59 1xdoA1 LYS 437 HE3 -0.23 -0.44 -1.21 -0.04 2.99 1.08 1xdoA1 LEU 438 H 0.25 0.15 0.10 -0.55 8.37 8.33 1xdoA1 LEU 438 HA 0.31 0.34 1.02 -0.75 4.35 5.26 1xdoA1 LEU 438 HB2 0.00 -0.01 -0.05 -0.04 1.64 1.53 1xdoA1 LEU 438 HB3 0.14 0.08 0.15 -0.04 1.64 1.97 1xdoA1 LEU 438 HG -0.01 -0.10 -0.14 -0.04 1.64 1.34 1xdoA1 LEU 438 HD13 -0.21 0.01 -0.09 -0.04 0.93 0.60 1xdoA1 LEU 438 HD23 0.00 0.01 -0.10 -0.04 0.89 0.76 1xdoA1 PHE 439 H 0.24 0.38 0.39 -0.55 8.34 8.79 1xdoA1 PHE 439 HA 0.37 0.29 0.71 -0.75 4.62 5.23 1xdoA1 PHE 439 HB2 0.12 0.15 0.18 -0.04 3.15 3.55 1xdoA1 PHE 439 HB3 0.29 0.02 0.03 -0.04 3.06 3.36 1xdoA1 PHE 439 HD2 0.25 0.05 -0.38 -0.04 7.28 7.15 1xdoA1 PHE 439 HE2 0.05 -0.01 -0.13 -0.04 7.38 7.25 1xdoA1 PHE 439 HZ 0.08 -0.04 -0.08 -0.04 7.32 7.24 1xdoA1 LEU 440 H 0.20 0.72 0.41 -0.55 8.37 9.14 1xdoA1 LEU 440 HA 0.32 0.20 1.03 -0.75 4.35 5.14 1xdoA1 LEU 440 HB2 0.32 -0.06 -0.08 -0.04 1.64 1.78 1xdoA1 LEU 440 HB3 -0.00 -0.02 0.10 -0.04 1.64 1.68 1xdoA1 LEU 440 HG 0.11 0.02 -0.24 -0.04 1.64 1.49 1xdoA1 LEU 440 HD13 0.18 0.01 -0.13 -0.04 0.93 0.96 1xdoA1 LEU 440 HD23 0.15 -0.01 -0.13 -0.04 0.89 0.87 1xdoA1 ILE 441 H 0.29 0.60 0.37 -0.55 8.25 8.96 1xdoA1 ILE 441 HA 0.08 0.31 1.12 -0.75 4.18 4.93 1xdoA1 ILE 441 HB 0.33 -0.07 0.16 -0.04 1.89 2.27 1xdoA1 ILE 441 HG23 0.01 0.02 -0.10 -0.04 0.93 0.83 1xdoA1 SER 442 H 0.01 0.61 0.34 -0.55 8.46 8.88 1xdoA1 SER 442 HA 0.09 0.24 0.94 -0.75 4.49 5.00 1xdoA1 SER 442 HB2 -0.00 -0.05 0.11 -0.04 3.95 3.97 1xdoA1 SER 442 HB3 0.02 -0.00 -0.06 -0.04 3.93 3.84 1xdoA1 ARG 443 H 0.03 0.46 0.26 -0.55 8.46 8.66 1xdoA1 ARG 443 HA -0.09 0.11 0.86 -0.75 4.34 4.47 1xdoA1 ARG 443 HB2 -0.26 0.09 -0.54 -0.04 1.90 1.15 1xdoA1 ARG 443 HB3 -0.34 -0.05 -0.38 -0.04 1.80 1.00 1xdoA1 ARG 443 HG2 -0.08 0.01 -0.05 -0.04 1.67 1.50 1xdoA1 ARG 443 HG3 -0.13 0.06 -0.45 -0.04 1.67 1.11 1xdoA1 ARG 443 HD2 -0.61 -0.00 -0.23 -0.04 3.22 2.33 1xdoA1 ARG 443 HD3 -1.42 -0.05 -0.15 -0.04 3.22 1.56 1xdoA1 LYS 444 H -0.06 0.52 0.26 -0.55 8.42 8.59 1xdoA1 LYS 444 HA -0.01 0.18 0.48 -0.75 4.32 4.22 1xdoA1 LYS 444 HB2 -0.03 0.02 0.14 -0.04 1.87 1.97 1xdoA1 LYS 444 HB3 -0.03 -0.01 0.22 -0.04 1.79 1.93 1xdoA1 LYS 444 HG2 -0.01 -0.20 -0.16 -0.04 1.46 1.05 1xdoA1 LYS 444 HG3 -0.01 0.12 -0.16 -0.04 1.46 1.37 1xdoA1 LYS 444 HD2 -0.01 0.05 0.01 -0.04 1.69 1.69 1xdoA1 LYS 444 HD3 -0.01 -0.02 0.00 -0.04 1.68 1.61 1xdoA1 LYS 444 HE2 -0.00 -0.09 0.01 -0.04 2.99 2.86 1xdoA1 LYS 444 HE3 -0.00 0.09 -0.01 -0.04 2.99 3.02 1xdoA1 GLU 445 H 0.00 0.60 0.18 -0.55 8.60 8.84 1xdoA1 GLU 445 HA -0.01 0.09 0.81 -0.75 4.29 4.42 1xdoA1 GLU 445 HB2 0.03 -0.00 0.15 -0.04 2.09 2.23 1xdoA1 GLU 445 HB3 0.03 -0.03 0.06 -0.04 1.99 2.01 1xdoA1 GLU 445 HG2 0.00 0.00 -0.29 -0.04 2.34 2.02 1xdoA1 GLU 445 HG3 0.07 0.13 -0.01 -0.04 2.34 2.48 1xdoA1 ASN 446 H -0.01 0.21 -0.20 -0.55 8.53 7.99 1xdoA1 ASN 446 HA -0.00 -0.02 0.32 -0.75 4.76 4.31 1xdoA1 ASN 446 HB2 0.01 0.00 0.06 -0.04 2.88 2.91 1xdoA1 ASN 446 HB3 0.01 -0.00 0.01 -0.04 2.79 2.77 1xdoA1 ASN 446 HD21 0.01 -0.04 0.08 -0.04 7.03 7.04 1xdoA1 ASN 446 HD22 0.01 -0.08 0.32 -0.04 7.74 7.95 1xdoA1 GLY 447 H -0.00 0.11 -0.05 -0.55 8.43 7.94 1xdoA1 GLY 447 HA2 0.00 -0.00 0.35 -0.51 4.01 3.85 1xdoA1 GLY 447 HA3 0.00 0.12 0.59 -0.51 4.01 4.21 1xdoA1 GLU 448 H 0.00 0.49 -0.06 -0.55 8.60 8.48 1xdoA1 GLU 448 HA 0.00 0.07 0.51 -0.75 4.29 4.11 1xdoA1 GLU 448 HB2 0.00 0.12 0.08 -0.04 2.09 2.25 1xdoA1 GLU 448 HB3 0.00 0.06 0.00 -0.04 1.99 2.01 1xdoA1 GLU 448 HG2 0.00 0.02 0.06 -0.04 2.34 2.38 1xdoA1 GLU 448 HG3 0.00 -0.01 0.05 -0.04 2.34 2.34 1xdoA1 VAL 449 H 0.00 0.14 0.17 -0.55 8.24 8.01 1xdoA1 VAL 449 HA 0.00 0.14 0.63 -0.75 4.13 4.14 1xdoA1 VAL 449 HB 0.01 -0.02 0.11 -0.04 2.12 2.17 1xdoA1 VAL 449 HG13 0.01 -0.02 -0.22 -0.04 0.97 0.70 1xdoA1 VAL 449 HG23 0.00 0.02 -0.06 -0.04 0.95 0.87 1xdoA1 VAL 450 H 0.04 0.51 0.19 -0.55 8.24 8.43 1xdoA1 VAL 450 HA 0.00 0.13 1.01 -0.75 4.13 4.52 1xdoA1 VAL 450 HB 0.12 0.07 0.14 -0.04 2.12 2.41 1xdoA1 VAL 450 HG13 -0.15 -0.00 -0.12 -0.04 0.97 0.65 1xdoA1 VAL 450 HG23 0.01 0.00 -0.22 -0.04 0.95 0.70 1xdoA1 ARG 451 H 0.00 0.14 0.15 -0.55 8.46 8.20 1xdoA1 ARG 451 HA 0.18 0.41 1.08 -0.75 4.34 5.25 1xdoA1 ARG 451 HB2 0.04 -0.08 0.05 -0.04 1.90 1.87 1xdoA1 ARG 451 HB3 0.10 0.01 -0.07 -0.04 1.80 1.80 1xdoA1 ARG 451 HG2 0.07 0.03 -0.16 -0.04 1.67 1.57 1xdoA1 ARG 451 HG3 0.05 -0.09 -0.23 -0.04 1.67 1.36 1xdoA1 ARG 451 HD2 0.03 -0.04 -0.06 -0.04 3.22 3.11 1xdoA1 ARG 451 HD3 0.06 0.00 -0.12 -0.04 3.22 3.12 1xdoA1 TYR 452 H 0.41 0.86 0.47 -0.55 8.29 9.47 1xdoA1 TYR 452 HA 0.11 0.31 1.10 -0.75 4.56 5.33 1xdoA1 TYR 452 HB2 0.32 -0.04 0.17 -0.04 3.06 3.47 1xdoA1 TYR 452 HB3 0.24 -0.02 -0.02 -0.04 2.98 3.14 1xdoA1 TYR 452 HD2 0.15 0.04 -0.17 -0.04 7.15 7.12 1xdoA1 TYR 452 HE2 0.09 0.10 -0.03 -0.04 6.85 6.96 1xdoA1 ALA 453 H 0.12 0.44 0.32 -0.55 8.40 8.74 1xdoA1 ALA 453 HA 0.21 0.39 1.39 -0.75 4.34 5.57 1xdoA1 ALA 453 HB3 0.09 -0.03 0.00 -0.04 1.41 1.43 1xdoA1 HIS 454 H -0.09 0.54 0.45 -0.55 8.41 8.76 1xdoA1 HIS 454 HA -0.25 0.36 1.07 -0.75 4.63 5.06 1xdoA1 HIS 454 HB2 -1.34 0.00 0.04 -0.04 3.26 1.93 1xdoA1 HIS 454 HB3 -1.82 -0.03 0.22 -0.04 3.20 1.52 1xdoA1 HIS 454 HD2 -0.10 -0.05 -0.06 -0.04 6.97 6.72 1xdoA1 HIS 454 HE1 -0.26 0.06 0.01 -0.04 7.75 7.51 1xdoA1 ILE 455 H -0.50 0.55 0.27 -0.55 8.25 8.02 1xdoA1 ILE 455 HA -0.07 0.15 0.90 -0.75 4.18 4.40 1xdoA1 ILE 455 HB -0.15 -0.06 0.14 -0.04 1.89 1.78 1xdoA1 ILE 455 HG23 -0.07 -0.01 -0.21 -0.04 0.93 0.60 1xdoA1 GLY 456 H -0.01 0.41 0.11 -0.55 8.43 8.39 1xdoA1 GLY 456 HA2 -0.07 0.13 1.01 -0.51 4.01 4.58 1xdoA1 GLY 456 HA3 0.12 0.09 0.38 -0.51 4.01 4.09 1xdoA1 THR 457 H 0.05 0.19 0.13 -0.55 8.28 8.10 1xdoA1 THR 457 HA -0.04 0.02 0.35 -0.75 4.39 3.97 1xdoA1 THR 457 HB 0.06 0.28 0.26 -0.04 4.32 4.88 1xdoA1 THR 457 HG23 0.14 -0.01 0.00 -0.04 1.22 1.31 1xdoA1 GLY 458 H -0.02 -0.00 -0.11 -0.55 8.43 7.75 1xdoA1 GLY 458 HA2 -0.64 0.27 0.88 -0.51 4.01 4.01 1xdoA1 GLY 458 HA3 -0.20 -0.04 0.29 -0.51 4.01 3.55 1xdoA1 ASN 459 H 0.07 0.08 0.11 -0.55 8.53 8.24 1xdoA1 ASN 459 HA 0.01 0.32 0.83 -0.75 4.76 5.16 1xdoA1 ASN 459 HB2 0.25 -0.15 -0.05 -0.04 2.88 2.89 1xdoA1 ASN 459 HB3 0.37 0.10 0.00 -0.04 2.79 3.22 1xdoA1 ASN 459 HD21 0.27 0.02 0.08 -0.04 7.03 7.37 1xdoA1 ASN 459 HD22 0.60 0.02 0.05 -0.04 7.74 8.37 1xdoA1 PHE 460 H 0.39 0.18 0.08 -0.55 8.34 8.44 1xdoA1 PHE 460 HA -0.05 0.15 0.27 -0.75 4.62 4.24 1xdoA1 PHE 460 HB2 0.08 -0.06 0.07 -0.04 3.15 3.19 1xdoA1 PHE 460 HB3 0.10 -0.05 0.11 -0.04 3.06 3.18 1xdoA1 PHE 460 HD2 0.22 -0.09 0.06 -0.04 7.28 7.43 1xdoA1 PHE 460 HE2 0.20 -0.04 -0.04 -0.04 7.38 7.47 1xdoA1 PHE 460 HZ 0.22 0.06 -0.35 -0.04 7.32 7.20 1xdoA1 ASN 461 H -0.00 0.11 -0.75 -0.55 8.53 7.34 1xdoA1 ASN 461 HA -0.03 -0.22 0.46 -0.75 4.76 4.21 1xdoA1 ASN 461 HB2 -0.05 0.30 0.13 -0.04 2.88 3.22 1xdoA1 ASN 461 HB3 -0.16 -0.17 0.16 -0.04 2.79 2.58 1xdoA1 ASN 461 HD21 -0.02 0.01 -0.11 -0.04 7.03 6.87 1xdoA1 ASN 461 HD22 -0.05 0.21 -0.00 -0.04 7.74 7.86 1xdoA1 GLU 462 H -0.11 0.10 0.32 -0.55 8.60 8.37 1xdoA1 GLU 462 HA -0.44 0.12 0.51 -0.75 4.29 3.73 1xdoA1 GLU 462 HB2 -0.04 0.01 0.10 -0.04 2.09 2.13 1xdoA1 GLU 462 HB3 -0.03 0.06 0.15 -0.04 1.99 2.12 1xdoA1 GLU 462 HG2 0.15 0.02 0.03 -0.04 2.34 2.50 1xdoA1 GLU 462 HG3 -0.16 0.12 0.06 -0.04 2.34 2.32 1xdoA1 LYS 463 H -0.11 -0.15 -0.47 -0.55 8.42 7.13 1xdoA1 LYS 463 HA -0.05 0.25 0.65 -0.75 4.32 4.42 1xdoA1 LYS 463 HB2 -0.05 -0.07 0.01 -0.04 1.87 1.73 1xdoA1 LYS 463 HB3 -0.01 0.11 -0.01 -0.04 1.79 1.84 1xdoA1 LYS 463 HG2 0.00 0.14 -0.01 -0.04 1.46 1.55 1xdoA1 LYS 463 HG3 -0.01 -0.14 -0.03 -0.04 1.46 1.23 1xdoA1 LYS 463 HD2 0.02 -0.09 0.05 -0.04 1.69 1.62 1xdoA1 LYS 463 HD3 0.02 0.10 -0.00 -0.04 1.68 1.75 1xdoA1 LYS 463 HE2 0.04 -0.04 0.05 -0.04 2.99 2.99 1xdoA1 LYS 463 HE3 0.04 0.01 0.05 -0.04 2.99 3.05 1xdoA1 THR 464 H -0.18 -0.07 -0.20 -0.55 8.28 7.28 1xdoA1 THR 464 HA -0.29 0.10 0.43 -0.75 4.39 3.87 1xdoA1 THR 464 HB -0.23 -0.10 0.15 -0.04 4.32 4.10 1xdoA1 THR 464 HG23 -0.16 -0.01 -0.18 -0.04 1.22 0.83 1xdoA1 ALA 465 H -0.27 0.31 -0.19 -0.55 8.40 7.71 1xdoA1 ALA 465 HA -0.11 0.03 0.33 -0.75 4.34 3.84 1xdoA1 ALA 465 HB3 -0.41 0.01 0.02 -0.04 1.41 0.99 1xdoA1 ARG 466 H -0.08 0.12 -0.52 -0.55 8.46 7.43 1xdoA1 ARG 466 HA -0.14 0.18 0.60 -0.75 4.34 4.23 1xdoA1 ARG 466 HB2 -0.03 0.07 0.04 -0.04 1.90 1.94 1xdoA1 ARG 466 HB3 -0.05 0.04 0.06 -0.04 1.80 1.81 1xdoA1 ARG 466 HG2 -0.05 -0.00 -0.04 -0.04 1.67 1.53 1xdoA1 ARG 466 HG3 -0.06 0.01 0.01 -0.04 1.67 1.60 1xdoA1 ARG 466 HD2 -0.02 0.01 0.04 -0.04 3.22 3.21 1xdoA1 ARG 466 HD3 -0.02 0.04 0.03 -0.04 3.22 3.23 1xdoA1 LEU 467 H 0.11 0.10 -0.04 -0.55 8.37 7.99 1xdoA1 LEU 467 HA 0.02 0.19 0.82 -0.75 4.35 4.64 1xdoA1 LEU 467 HB2 0.30 -0.03 0.06 -0.04 1.64 1.93 1xdoA1 LEU 467 HB3 0.04 -0.01 0.07 -0.04 1.64 1.70 1xdoA1 LEU 467 HG 0.06 -0.01 -0.12 -0.04 1.64 1.53 1xdoA1 LEU 467 HD13 0.09 -0.01 -0.03 -0.04 0.93 0.93 1xdoA1 LEU 467 HD23 0.03 0.04 0.00 -0.04 0.89 0.93 1xdoA1 TYR 468 H 0.23 0.15 -0.09 -0.55 8.29 8.03 1xdoA1 TYR 468 HA -0.01 0.20 0.97 -0.75 4.56 4.96 1xdoA1 TYR 468 HB2 0.00 0.46 0.09 -0.04 3.06 3.57 1xdoA1 TYR 468 HB3 0.08 -0.11 -0.06 -0.04 2.98 2.85 1xdoA1 TYR 468 HD2 -0.25 -0.09 -0.07 -0.04 7.15 6.70 1xdoA1 TYR 468 HE2 -0.27 -0.00 -0.05 -0.04 6.85 6.49 1xdoA1 THR 469 H 0.08 0.48 0.25 -0.55 8.28 8.54 1xdoA1 THR 469 HA -0.26 0.44 0.77 -0.75 4.39 4.58 1xdoA1 THR 469 HB -0.41 0.02 0.06 -0.04 4.32 3.95 1xdoA1 THR 469 HG23 -0.10 0.00 -0.10 -0.04 1.22 0.98 1xdoA1 ASP 470 H 0.01 0.25 0.11 -0.55 8.40 8.22 1xdoA1 ASP 470 HA 0.08 0.13 0.83 -0.75 4.63 4.92 1xdoA1 ASP 470 HB2 0.28 0.03 -0.09 -0.04 2.71 2.89 1xdoA1 ASP 470 HB3 0.17 -0.09 0.10 -0.04 2.70 2.84 1xdoA1 TYR 471 H 0.20 0.07 0.23 -0.55 8.29 8.24 1xdoA1 TYR 471 HA 0.08 0.41 1.04 -0.75 4.56 5.34 1xdoA1 TYR 471 HB2 0.01 -0.06 0.14 -0.04 3.06 3.12 1xdoA1 TYR 471 HB3 -0.04 -0.00 0.08 -0.04 2.98 2.98 1xdoA1 TYR 471 HD2 -0.01 0.04 -0.05 -0.04 7.15 7.10 1xdoA1 TYR 471 HE2 -0.34 0.03 -0.13 -0.04 6.85 6.37 1xdoA1 SER 472 H 0.09 0.38 0.19 -0.55 8.46 8.57 1xdoA1 SER 472 HA -0.11 0.15 0.70 -0.75 4.49 4.48 1xdoA1 SER 472 HB2 0.44 0.05 -0.29 -0.04 3.95 4.12 1xdoA1 SER 472 HB3 0.06 -0.09 0.12 -0.04 3.93 3.97 1xdoA1 LEU 473 H -0.27 0.63 0.34 -0.55 8.37 8.52 1xdoA1 LEU 473 HA -0.11 0.27 1.08 -0.75 4.35 4.84 1xdoA1 LEU 473 HB2 -0.14 -0.01 0.09 -0.04 1.64 1.54 1xdoA1 LEU 473 HB3 -0.16 -0.03 0.21 -0.04 1.64 1.62 1xdoA1 LEU 473 HG -0.11 -0.01 -0.27 -0.04 1.64 1.21 1xdoA1 LEU 473 HD13 -0.13 0.02 -0.05 -0.04 0.93 0.74 1xdoA1 LEU 473 HD23 -0.12 -0.01 -0.06 -0.04 0.89 0.66 1xdoA1 LEU 474 H -0.07 0.73 0.42 -0.55 8.37 8.91 1xdoA1 LEU 474 HA -0.02 0.32 1.07 -0.75 4.35 4.97 1xdoA1 LEU 474 HB2 0.10 -0.02 0.24 -0.04 1.64 1.92 1xdoA1 LEU 474 HB3 0.16 0.02 0.04 -0.04 1.64 1.82 1xdoA1 LEU 474 HG 0.25 -0.05 -0.07 -0.04 1.64 1.72 1xdoA1 LEU 474 HD13 0.15 0.03 0.01 -0.04 0.93 1.08 1xdoA1 LEU 474 HD23 0.04 0.00 -0.57 -0.04 0.89 0.32 1xdoA1 THR 475 H 0.03 0.61 0.32 -0.55 8.28 8.69 1xdoA1 THR 475 HA -0.02 0.25 0.77 -0.75 4.39 4.64 1xdoA1 THR 475 HB -0.08 0.08 -0.07 -0.04 4.32 4.21 1xdoA1 THR 475 HG23 -0.06 0.01 -0.13 -0.04 1.22 0.99 1xdoA1 ALA 476 H -0.10 0.17 0.18 -0.55 8.40 8.10 1xdoA1 ALA 476 HA -0.26 0.38 0.97 -0.75 4.34 4.68 1xdoA1 ALA 476 HB3 -0.44 0.04 -0.03 -0.04 1.41 0.94 1xdoA1 ASP 477 H -0.10 -0.05 0.11 -0.55 8.40 7.81 1xdoA1 ASP 477 HA -0.09 0.16 0.52 -0.75 4.63 4.46 1xdoA1 ASP 477 HB2 -0.10 0.09 0.18 -0.04 2.71 2.84 1xdoA1 ASP 477 HB3 -0.12 -0.08 0.18 -0.04 2.70 2.63 1xdoA1 ALA 478 H -0.08 0.27 0.30 -0.55 8.40 8.35 1xdoA1 ALA 478 HA -0.05 0.07 0.42 -0.75 4.34 4.03 1xdoA1 ALA 478 HB3 -0.03 0.05 0.15 -0.04 1.41 1.53 1xdoA1 ARG 479 H -0.13 0.12 -0.15 -0.55 8.46 7.75 1xdoA1 ARG 479 HA -0.15 0.10 0.36 -0.75 4.34 3.89 1xdoA1 ARG 479 HB2 -0.34 -0.07 0.04 -0.04 1.90 1.50 1xdoA1 ARG 479 HB3 -1.11 0.05 -0.07 -0.04 1.80 0.62 1xdoA1 ARG 479 HG2 -0.15 0.07 0.02 -0.04 1.67 1.57 1xdoA1 ARG 479 HG3 -0.08 0.00 0.05 -0.04 1.67 1.60 1xdoA1 ARG 479 HD2 -0.03 0.07 0.03 -0.04 3.22 3.25 1xdoA1 ARG 479 HD3 -0.12 -0.10 0.05 -0.04 3.22 3.02 1xdoA1 ILE 480 H -0.18 0.19 -0.35 -0.55 8.25 7.35 1xdoA1 ILE 480 HA -0.11 0.11 0.69 -0.75 4.18 4.12 1xdoA1 ILE 480 HB -0.11 0.03 0.06 -0.04 1.89 1.82 1xdoA1 ILE 480 HG23 -0.05 0.00 -0.17 -0.04 0.93 0.67 1xdoA1 THR 481 H -0.06 0.68 0.04 -0.55 8.28 8.39 1xdoA1 THR 481 HA 0.04 -0.01 0.29 -0.75 4.39 3.96 1xdoA1 THR 481 HB -0.03 -0.03 -0.01 -0.04 4.32 4.21 1xdoA1 THR 481 HG23 0.02 -0.01 -0.19 -0.04 1.22 1.01 1xdoA1 ASN 482 H 0.01 0.73 -0.03 -0.55 8.53 8.70 1xdoA1 ASN 482 HA 0.06 0.05 0.38 -0.75 4.76 4.50 1xdoA1 ASN 482 HB2 0.05 0.08 0.05 -0.04 2.88 3.02 1xdoA1 ASN 482 HB3 0.06 -0.00 -0.04 -0.04 2.79 2.77 1xdoA1 ASN 482 HD21 0.02 -0.01 -0.01 -0.04 7.03 6.99 1xdoA1 ASN 482 HD22 0.03 0.00 -0.05 -0.04 7.74 7.69 1xdoA1 GLU 483 H 0.08 0.24 -0.47 -0.55 8.60 7.90 1xdoA1 GLU 483 HA 0.22 0.06 0.44 -0.75 4.29 4.25 1xdoA1 GLU 483 HB2 0.10 0.22 0.16 -0.04 2.09 2.52 1xdoA1 GLU 483 HB3 0.22 -0.11 0.09 -0.04 1.99 2.15 1xdoA1 GLU 483 HG2 0.18 0.05 0.11 -0.04 2.34 2.64 1xdoA1 GLU 483 HG3 0.23 0.13 0.20 -0.04 2.34 2.87 1xdoA1 VAL 484 H 0.11 0.46 -0.23 -0.55 8.24 8.03 1xdoA1 VAL 484 HA 0.10 0.02 0.43 -0.75 4.13 3.92 1xdoA1 VAL 484 HB 0.17 0.12 0.06 -0.04 2.12 2.43 1xdoA1 VAL 484 HG13 0.24 -0.01 -0.13 -0.04 0.97 1.03 1xdoA1 VAL 484 HG23 0.05 0.08 -0.04 -0.04 0.95 1.00 1xdoA1 ARG 485 H 0.16 0.48 -0.14 -0.55 8.46 8.41 1xdoA1 ARG 485 HA 0.26 -0.00 0.32 -0.75 4.34 4.16 1xdoA1 ARG 485 HB2 0.12 0.01 0.08 -0.04 1.90 2.07 1xdoA1 ARG 485 HB3 0.11 0.23 0.18 -0.04 1.80 2.28 1xdoA1 ARG 485 HG2 0.10 0.02 -0.18 -0.04 1.67 1.56 1xdoA1 ARG 485 HG3 0.09 -0.02 -0.03 -0.04 1.67 1.66 1xdoA1 ARG 485 HD2 0.06 -0.04 -0.06 -0.04 3.22 3.14 1xdoA1 ARG 485 HD3 0.06 0.00 -0.01 -0.04 3.22 3.23 1xdoA1 ARG 486 H 0.16 0.54 -0.25 -0.55 8.46 8.36 1xdoA1 ARG 486 HA 0.10 0.04 0.35 -0.75 4.34 4.07 1xdoA1 ARG 486 HB2 0.21 0.10 0.15 -0.04 1.90 2.31 1xdoA1 ARG 486 HB3 -0.12 -0.02 -0.03 -0.04 1.80 1.59 1xdoA1 ARG 486 HG2 0.04 -0.03 0.03 -0.04 1.67 1.67 1xdoA1 ARG 486 HG3 0.05 -0.04 -0.03 -0.04 1.67 1.61 1xdoA1 ARG 486 HD2 -0.20 -0.01 0.04 -0.04 3.22 3.01 1xdoA1 ARG 486 HD3 -0.05 -0.01 0.01 -0.04 3.22 3.13 1xdoA1 VAL 487 H 0.29 0.44 -0.23 -0.55 8.24 8.20 1xdoA1 VAL 487 HA 0.42 -0.01 0.30 -0.75 4.13 4.08 1xdoA1 VAL 487 HB -0.04 0.15 0.15 -0.04 2.12 2.34 1xdoA1 VAL 487 HG13 -0.08 -0.03 -0.18 -0.04 0.97 0.64 1xdoA1 VAL 487 HG23 -0.02 0.11 0.06 -0.04 0.95 1.06 1xdoA1 PHE 488 H 0.24 0.56 -0.19 -0.55 8.34 8.40 1xdoA1 PHE 488 HA 0.11 -0.03 0.29 -0.75 4.62 4.23 1xdoA1 PHE 488 HB2 0.09 0.15 0.07 -0.04 3.15 3.42 1xdoA1 PHE 488 HB3 0.06 0.00 -0.09 -0.04 3.06 2.99 1xdoA1 PHE 488 HD2 0.09 0.06 -0.14 -0.04 7.28 7.25 1xdoA1 PHE 488 HE2 0.12 -0.06 -0.28 -0.04 7.38 7.12 1xdoA1 PHE 488 HZ 0.18 0.11 -0.36 -0.04 7.32 7.21 1xdoA1 ASN 489 H 0.24 0.44 -0.29 -0.55 8.53 8.37 1xdoA1 ASN 489 HA 0.12 -0.01 0.42 -0.75 4.76 4.54 1xdoA1 ASN 489 HB2 0.13 0.12 0.16 -0.04 2.88 3.25 1xdoA1 ASN 489 HB3 0.10 -0.01 -0.01 -0.04 2.79 2.82 1xdoA1 ASN 489 HD21 0.07 -0.07 -0.12 -0.04 7.03 6.87 1xdoA1 ASN 489 HD22 0.07 -0.04 -0.09 -0.04 7.74 7.65 1xdoA1 PHE 490 H 0.30 0.71 -0.07 -0.55 8.34 8.73 1xdoA1 PHE 490 HA 0.04 0.13 0.20 -0.75 4.62 4.23 1xdoA1 PHE 490 HB2 0.12 -0.07 -0.01 -0.04 3.15 3.15 1xdoA1 PHE 490 HB3 0.15 0.15 0.13 -0.04 3.06 3.46 1xdoA1 PHE 490 HD2 0.05 0.05 -0.07 -0.04 7.28 7.27 1xdoA1 PHE 490 HE2 0.01 0.05 -0.07 -0.04 7.38 7.32 1xdoA1 PHE 490 HZ 0.00 -0.01 -0.12 -0.04 7.32 7.15 1xdoA1 ILE 491 H 0.12 0.43 -0.38 -0.55 8.25 7.86 1xdoA1 ILE 491 HA -0.30 -0.02 0.30 -0.75 4.18 3.40 1xdoA1 ILE 491 HB 0.10 0.15 0.05 -0.04 1.89 2.14 1xdoA1 ILE 491 HG23 0.02 -0.03 -0.22 -0.04 0.93 0.66 1xdoA1 GLU 492 H 0.07 0.45 -0.13 -0.55 8.60 8.45 1xdoA1 GLU 492 HA 0.05 -0.00 0.43 -0.75 4.29 4.01 1xdoA1 GLU 492 HB2 0.06 0.04 0.12 -0.04 2.09 2.27 1xdoA1 GLU 492 HB3 0.05 -0.06 -0.01 -0.04 1.99 1.94 1xdoA1 GLU 492 HG2 0.07 -0.06 -0.05 -0.04 2.34 2.26 1xdoA1 GLU 492 HG3 0.12 0.23 0.05 -0.04 2.34 2.69 1xdoA1 ASN 493 H 0.03 0.76 -0.18 -0.55 8.53 8.60 1xdoA1 ASN 493 HA 0.09 0.14 0.86 -0.75 4.76 5.09 1xdoA1 ASN 493 HB2 0.08 -0.02 -0.10 -0.04 2.88 2.81 1xdoA1 ASN 493 HB3 0.08 0.01 0.15 -0.04 2.79 2.99 1xdoA1 ASN 493 HD21 0.09 -0.03 -0.02 -0.04 7.03 7.03 1xdoA1 ASN 493 HD22 0.08 0.01 -0.03 -0.04 7.74 7.77 1xdoA1 PRO 494 HA -0.15 0.14 0.62 -0.51 4.44 4.53 1xdoA1 PRO 494 HB2 -0.41 -0.08 0.01 -0.04 2.28 1.75 1xdoA1 PRO 494 HB3 -0.80 0.13 0.07 -0.04 2.02 1.38 1xdoA1 PRO 494 HG2 -0.85 -0.07 -0.03 -0.04 2.03 1.04 1xdoA1 PRO 494 HG3 -0.42 -0.01 0.01 -0.04 2.03 1.57 1xdoA1 PRO 494 HD2 -0.17 0.06 0.05 -0.04 3.68 3.58 1xdoA1 PRO 494 HD3 -0.22 0.41 -0.35 -0.04 3.65 3.45 1xdoA1 TYR 495 H -0.08 0.09 -0.21 -0.55 8.29 7.54 1xdoA1 TYR 495 HA 0.03 0.05 0.39 -0.75 4.56 4.27 1xdoA1 TYR 495 HB2 0.02 -0.00 -0.03 -0.04 3.06 3.01 1xdoA1 TYR 495 HB3 0.02 -0.02 0.04 -0.04 2.98 2.97 1xdoA1 TYR 495 HD2 0.01 0.01 0.03 -0.04 7.15 7.16 1xdoA1 TYR 495 HE2 0.01 0.02 0.02 -0.04 6.85 6.85 1xdoA1 ARG 496 H 0.12 0.15 -0.57 -0.55 8.46 7.61 1xdoA1 ARG 496 HA 0.09 0.08 0.60 -0.75 4.34 4.36 1xdoA1 ARG 496 HB2 0.09 0.18 0.03 -0.04 1.90 2.17 1xdoA1 ARG 496 HB3 0.06 0.08 -0.07 -0.04 1.80 1.83 1xdoA1 ARG 496 HG2 0.09 -0.07 -0.13 -0.04 1.67 1.52 1xdoA1 ARG 496 HG3 0.08 -0.02 -0.03 -0.04 1.67 1.65 1xdoA1 ARG 496 HD2 0.04 0.06 0.02 -0.04 3.22 3.31 1xdoA1 ARG 496 HD3 0.04 -0.05 -0.02 -0.04 3.22 3.15 1xdoA1 PRO 497 HA 0.03 0.06 0.41 -0.51 4.44 4.44 1xdoA1 PRO 497 HB2 -0.01 -0.02 -0.01 -0.04 2.28 2.20 1xdoA1 PRO 497 HB3 0.02 0.03 0.10 -0.04 2.02 2.12 1xdoA1 PRO 497 HG2 0.00 -0.00 0.03 -0.04 2.03 2.03 1xdoA1 PRO 497 HG3 0.01 0.00 0.06 -0.04 2.03 2.06 1xdoA1 PRO 497 HD2 0.04 0.04 0.18 -0.04 3.68 3.90 1xdoA1 PRO 497 HD3 0.04 0.16 0.22 -0.04 3.65 4.02 1xdoA1 VAL 498 H -0.05 0.23 0.20 -0.55 8.24 8.07 1xdoA1 VAL 498 HA -0.14 0.10 0.69 -0.75 4.13 4.03 1xdoA1 VAL 498 HB -0.18 -0.01 -0.03 -0.04 2.12 1.86 1xdoA1 VAL 498 HG13 -0.60 -0.04 -0.18 -0.04 0.97 0.11 1xdoA1 VAL 498 HG23 0.09 0.08 -0.32 -0.04 0.95 0.76 1xdoA1 THR 499 H -0.33 0.25 0.14 -0.55 8.28 7.80 1xdoA1 THR 499 HA -0.21 0.17 0.89 -0.75 4.39 4.49 1xdoA1 THR 499 HB -0.10 0.01 -0.07 -0.04 4.32 4.12 1xdoA1 THR 499 HG23 -0.08 0.01 -0.19 -0.04 1.22 0.92 1xdoA1 PHE 500 H 0.04 0.23 0.15 -0.55 8.34 8.21 1xdoA1 PHE 500 HA -0.01 0.18 1.05 -0.75 4.62 5.09 1xdoA1 PHE 500 HB2 -0.06 0.07 0.12 -0.04 3.15 3.23 1xdoA1 PHE 500 HB3 0.00 -0.18 0.09 -0.04 3.06 2.92 1xdoA1 PHE 500 HD2 -0.08 -0.05 -0.00 -0.04 7.28 7.11 1xdoA1 PHE 500 HE2 -0.26 0.06 -0.12 -0.04 7.38 7.03 1xdoA1 PHE 500 HZ -0.22 0.08 -0.17 -0.04 7.32 6.97 1xdoA1 ASP 501 H 0.13 0.13 0.17 -0.55 8.40 8.27 1xdoA1 ASP 501 HA -0.09 0.24 0.79 -0.75 4.63 4.82 1xdoA1 ASP 501 HB2 -0.10 -0.02 0.06 -0.04 2.71 2.62 1xdoA1 ASP 501 HB3 -0.38 0.04 0.09 -0.04 2.70 2.41 1xdoA1 TYR 502 H 0.23 -0.15 0.06 -0.55 8.29 7.89 1xdoA1 TYR 502 HA 0.07 0.29 0.99 -0.75 4.56 5.15 1xdoA1 TYR 502 HB2 0.04 -0.04 0.06 -0.04 3.06 3.08 1xdoA1 TYR 502 HB3 0.01 -0.01 -0.00 -0.04 2.98 2.94 1xdoA1 TYR 502 HD2 0.01 -0.04 -0.02 -0.04 7.15 7.07 1xdoA1 TYR 502 HE2 0.00 0.01 -0.01 -0.04 6.85 6.80 1xdoA1 LEU 503 H 0.20 -0.11 0.13 -0.55 8.37 8.05 1xdoA1 LEU 503 HA 0.10 0.29 0.76 -0.75 4.35 4.74 1xdoA1 LEU 503 HB2 -0.11 -0.08 0.07 -0.04 1.64 1.49 1xdoA1 LEU 503 HB3 -0.22 0.05 -0.10 -0.04 1.64 1.33 1xdoA1 LEU 503 HG -0.04 0.05 -0.05 -0.04 1.64 1.56 1xdoA1 LEU 503 HD13 0.07 0.00 -0.04 -0.04 0.93 0.92 1xdoA1 LEU 503 HD23 -0.01 -0.01 -0.17 -0.04 0.89 0.66 1xdoA1 MET 504 H 0.02 0.54 0.32 -0.55 8.47 8.80 1xdoA1 MET 504 HA -0.09 0.10 0.73 -0.75 4.52 4.51 1xdoA1 MET 504 HB2 -0.06 0.12 0.01 -0.04 2.15 2.17 1xdoA1 MET 504 HB3 0.02 -0.12 0.20 -0.04 2.03 2.09 1xdoA1 MET 504 HG2 -0.12 -0.11 -0.13 -0.04 2.63 2.23 1xdoA1 MET 504 HG3 -0.16 0.05 -0.05 -0.04 2.56 2.37 1xdoA1 MET 504 HE3 0.03 -0.00 -0.20 -0.04 2.10 1.88 1xdoA1 VAL 505 H -0.23 0.11 0.12 -0.55 8.24 7.69 1xdoA1 VAL 505 HA -0.22 0.48 1.35 -0.75 4.13 4.98 1xdoA1 VAL 505 HB -0.63 -0.08 0.09 -0.04 2.12 1.45 1xdoA1 VAL 505 HG13 -0.30 0.06 -0.14 -0.04 0.97 0.55 1xdoA1 VAL 505 HG23 -1.26 0.02 -0.27 -0.04 0.95 -0.61 1xdoA1 SER 506 H -0.09 0.47 0.26 -0.55 8.46 8.56 1xdoA1 SER 506 HA -0.09 0.06 0.70 -0.75 4.49 4.40 1xdoA1 SER 506 HB2 -0.01 -0.29 0.22 -0.04 3.95 3.83 1xdoA1 SER 506 HB3 -0.03 0.17 -0.07 -0.04 3.93 3.96 1xdoA1 PRO 507 HA -0.09 0.07 0.36 -0.51 4.44 4.26 1xdoA1 PRO 507 HB2 -0.14 0.05 0.21 -0.04 2.28 2.36 1xdoA1 PRO 507 HB3 -0.10 -0.22 -0.35 -0.04 2.02 1.31 1xdoA1 PRO 507 HG2 0.01 0.05 -0.09 -0.04 2.03 1.96 1xdoA1 PRO 507 HG3 -0.03 0.08 -0.21 -0.04 2.03 1.84 1xdoA1 PRO 507 HD2 0.17 0.08 0.13 -0.04 3.68 4.02 1xdoA1 PRO 507 HD3 0.06 0.14 -0.59 -0.04 3.65 3.22 1xdoA1 GLN 508 H -0.12 0.31 -0.02 -0.55 8.47 8.09 1xdoA1 GLN 508 HA -0.08 0.17 0.64 -0.75 4.36 4.34 1xdoA1 GLN 508 HB2 -0.30 0.02 0.00 -0.04 2.15 1.83 1xdoA1 GLN 508 HB3 -0.06 -0.19 0.19 -0.04 2.02 1.92 1xdoA1 GLN 508 HG2 -0.12 -0.02 -0.05 -0.04 2.40 2.18 1xdoA1 GLN 508 HG3 -0.06 -0.04 -0.03 -0.04 2.39 2.22 1xdoA1 GLN 508 HE21 0.00 0.02 0.05 -0.04 6.97 7.01 1xdoA1 GLN 508 HE22 -0.07 0.06 0.10 -0.04 7.69 7.75 1xdoA1 ASN 509 H -0.10 0.18 0.21 -0.55 8.53 8.27 1xdoA1 ASN 509 HA -0.10 0.34 1.11 -0.75 4.76 5.35 1xdoA1 ASN 509 HB2 -0.10 -0.14 0.01 -0.04 2.88 2.60 1xdoA1 ASN 509 HB3 -0.05 0.12 0.08 -0.04 2.79 2.90 1xdoA1 ASN 509 HD21 0.08 0.10 0.13 -0.04 7.03 7.30 1xdoA1 ASN 509 HD22 0.06 0.06 0.10 -0.04 7.74 7.93 1xdoA1 SER 510 H -0.15 0.04 0.01 -0.55 8.46 7.82 1xdoA1 SER 510 HA -0.21 0.02 0.23 -0.75 4.49 3.77 1xdoA1 SER 510 HB2 -0.20 0.17 -0.18 -0.04 3.95 3.71 1xdoA1 SER 510 HB3 -0.24 -0.04 0.03 -0.04 3.93 3.64 1xdoA1 ARG 511 H -0.29 0.26 0.16 -0.55 8.46 8.04 1xdoA1 ARG 511 HA -0.62 -0.07 0.34 -0.75 4.34 3.24 1xdoA1 ARG 511 HB2 -0.36 -0.01 0.11 -0.04 1.90 1.60 1xdoA1 ARG 511 HB3 -0.32 0.13 0.16 -0.04 1.80 1.72 1xdoA1 ARG 511 HG2 -0.38 0.08 -0.03 -0.04 1.67 1.30 1xdoA1 ARG 511 HG3 -1.01 0.01 -0.18 -0.04 1.67 0.44 1xdoA1 ARG 511 HD2 -0.60 0.01 -0.05 -0.04 3.22 2.55 1xdoA1 ARG 511 HD3 -1.05 -0.08 -0.01 -0.04 3.22 2.04 1xdoA1 ARG 512 H -0.24 0.50 -0.14 -0.55 8.46 8.02 1xdoA1 ARG 512 HA -0.14 0.04 0.37 -0.75 4.34 3.85 1xdoA1 ARG 512 HB2 -0.12 0.09 0.12 -0.04 1.90 1.95 1xdoA1 ARG 512 HB3 -0.12 -0.08 0.02 -0.04 1.80 1.58 1xdoA1 ARG 512 HG2 -0.07 -0.03 -0.12 -0.04 1.67 1.41 1xdoA1 ARG 512 HG3 -0.06 0.01 0.01 -0.04 1.67 1.60 1xdoA1 ARG 512 HD2 -0.05 0.02 -0.03 -0.04 3.22 3.13 1xdoA1 ARG 512 HD3 -0.06 0.05 0.01 -0.04 3.22 3.18 1xdoA1 LEU 513 H -0.18 0.03 -0.47 -0.55 8.37 7.21 1xdoA1 LEU 513 HA -0.14 0.08 0.24 -0.75 4.35 3.77 1xdoA1 LEU 513 HB2 -0.13 -0.07 -0.00 -0.04 1.64 1.39 1xdoA1 LEU 513 HB3 -0.20 -0.02 -0.07 -0.04 1.64 1.31 1xdoA1 LEU 513 HG -0.22 0.00 -0.10 -0.04 1.64 1.29 1xdoA1 LEU 513 HD13 -0.08 0.03 -0.05 -0.04 0.93 0.79 1xdoA1 LEU 513 HD23 -0.09 0.01 -0.15 -0.04 0.89 0.61 1xdoA1 LEU 514 H -0.30 0.64 -0.41 -0.55 8.37 7.76 1xdoA1 LEU 514 HA -0.30 0.09 0.62 -0.75 4.35 4.00 1xdoA1 LEU 514 HB2 -0.48 0.03 -0.02 -0.04 1.64 1.13 1xdoA1 LEU 514 HB3 -0.55 -0.04 -0.11 -0.04 1.64 0.90 1xdoA1 LEU 514 HG -0.40 0.01 -0.20 -0.04 1.64 1.01 1xdoA1 LEU 514 HD13 -0.93 -0.03 -0.21 -0.04 0.93 -0.27 1xdoA1 LEU 514 HD23 -0.40 0.01 -0.14 -0.04 0.89 0.32 1xdoA1 TYR 515 H -0.17 0.76 0.13 -0.55 8.29 8.45 1xdoA1 TYR 515 HA -0.12 -0.03 0.34 -0.75 4.56 4.00 1xdoA1 TYR 515 HB2 -0.12 0.15 0.22 -0.04 3.06 3.27 1xdoA1 TYR 515 HB3 -0.08 -0.00 -0.02 -0.04 2.98 2.84 1xdoA1 TYR 515 HD2 -0.12 -0.02 -0.04 -0.04 7.15 6.93 1xdoA1 TYR 515 HE2 -0.10 -0.05 -0.19 -0.04 6.85 6.47 1xdoA1 GLU 516 H -0.02 0.67 -0.20 -0.55 8.60 8.50 1xdoA1 GLU 516 HA -0.02 0.01 0.29 -0.75 4.29 3.81 1xdoA1 GLU 516 HB2 -0.10 0.07 -0.04 -0.04 2.09 1.98 1xdoA1 GLU 516 HB3 -0.07 -0.02 -0.08 -0.04 1.99 1.78 1xdoA1 GLU 516 HG2 -0.03 -0.04 -0.01 -0.04 2.34 2.22 1xdoA1 GLU 516 HG3 -0.03 0.14 0.05 -0.04 2.34 2.47 1xdoA1 MET 517 H -0.20 0.34 -0.39 -0.55 8.47 7.67 1xdoA1 MET 517 HA -0.22 0.08 0.57 -0.75 4.52 4.19 1xdoA1 MET 517 HB2 -0.75 0.05 0.16 -0.04 2.15 1.57 1xdoA1 MET 517 HB3 -1.32 -0.08 0.01 -0.04 2.03 0.60 1xdoA1 MET 517 HG2 -0.29 -0.03 -0.01 -0.04 2.63 2.26 1xdoA1 MET 517 HG3 -0.35 0.39 0.12 -0.04 2.56 2.67 1xdoA1 MET 517 HE3 -0.58 -0.01 -0.11 -0.04 2.10 1.36 1xdoA1 VAL 518 H -0.05 0.60 -0.02 -0.55 8.24 8.21 1xdoA1 VAL 518 HA 0.20 0.01 0.44 -0.75 4.13 4.02 1xdoA1 VAL 518 HB 0.06 0.12 0.13 -0.04 2.12 2.39 1xdoA1 VAL 518 HG13 0.10 -0.01 -0.16 -0.04 0.97 0.86 1xdoA1 VAL 518 HG23 0.31 -0.00 -0.05 -0.04 0.95 1.16 1xdoA1 ASP 519 H -0.01 0.78 -0.04 -0.55 8.40 8.59 1xdoA1 ASP 519 HA -0.00 0.02 0.35 -0.75 4.63 4.25 1xdoA1 ASP 519 HB2 -0.02 0.07 0.04 -0.04 2.71 2.76 1xdoA1 ASP 519 HB3 -0.02 -0.03 0.01 -0.04 2.70 2.62 1xdoA1 ARG 520 H -0.02 0.31 -0.59 -0.55 8.46 7.61 1xdoA1 ARG 520 HA -0.00 0.08 0.55 -0.75 4.34 4.22 1xdoA1 ARG 520 HB2 -0.03 0.07 0.10 -0.04 1.90 2.00 1xdoA1 ARG 520 HB3 -0.02 0.11 0.15 -0.04 1.80 2.00 1xdoA1 ARG 520 HG2 0.01 -0.06 -0.22 -0.04 1.67 1.37 1xdoA1 ARG 520 HG3 -0.00 -0.02 0.05 -0.04 1.67 1.66 1xdoA1 ARG 520 HD2 -0.01 -0.00 -0.02 -0.04 3.22 3.15 1xdoA1 ARG 520 HD3 0.00 -0.01 -0.04 -0.04 3.22 3.12 1xdoA1 GLU 521 H 0.05 0.43 -0.01 -0.55 8.60 8.52 1xdoA1 GLU 521 HA 0.06 -0.02 0.47 -0.75 4.29 4.05 1xdoA1 GLU 521 HB2 0.11 0.13 0.14 -0.04 2.09 2.43 1xdoA1 GLU 521 HB3 0.09 -0.07 0.04 -0.04 1.99 2.01 1xdoA1 GLU 521 HG2 0.18 0.27 0.19 -0.04 2.34 2.95 1xdoA1 GLU 521 HG3 0.30 0.05 0.06 -0.04 2.34 2.71 1xdoA1 ILE 522 H 0.05 0.58 -0.13 -0.55 8.25 8.20 1xdoA1 ILE 522 HA 0.03 0.06 0.31 -0.75 4.18 3.82 1xdoA1 ILE 522 HB 0.01 0.13 0.07 -0.04 1.89 2.06 1xdoA1 ILE 522 HG23 0.01 -0.00 -0.14 -0.04 0.93 0.76 1xdoA1 ALA 523 H 0.01 0.30 -0.44 -0.55 8.40 7.73 1xdoA1 ALA 523 HA 0.01 0.03 0.40 -0.75 4.34 4.02 1xdoA1 ALA 523 HB3 0.00 0.03 0.12 -0.04 1.41 1.53 1xdoA1 ASN 524 H 0.02 0.58 -0.01 -0.55 8.53 8.57 1xdoA1 ASN 524 HA 0.01 0.00 0.36 -0.75 4.76 4.38 1xdoA1 ASN 524 HB2 0.03 0.06 0.04 -0.04 2.88 2.97 1xdoA1 ASN 524 HB3 0.02 -0.03 -0.07 -0.04 2.79 2.67 1xdoA1 ASN 524 HD21 0.02 -0.06 -0.07 -0.04 7.03 6.88 1xdoA1 ASN 524 HD22 0.04 -0.10 -0.01 -0.04 7.74 7.62 1xdoA1 ALA 525 H 0.02 0.53 -0.41 -0.55 8.40 7.99 1xdoA1 ALA 525 HA 0.01 0.14 0.49 -0.75 4.34 4.23 1xdoA1 ALA 525 HB3 0.02 0.01 -0.04 -0.04 1.41 1.37 1xdoA1 GLN 526 H 0.01 0.43 -0.16 -0.55 8.47 8.21 1xdoA1 GLN 526 HA 0.01 0.10 0.62 -0.75 4.36 4.33 1xdoA1 GLN 526 HB2 0.00 0.07 0.18 -0.04 2.15 2.36 1xdoA1 GLN 526 HB3 0.00 -0.11 0.23 -0.04 2.02 2.10 1xdoA1 GLN 526 HG2 0.01 -0.04 0.10 -0.04 2.40 2.42 1xdoA1 GLN 526 HG3 0.01 0.23 0.14 -0.04 2.39 2.73 1xdoA1 GLN 526 HE21 0.00 -0.09 -0.01 -0.04 6.97 6.83 1xdoA1 GLN 526 HE22 0.00 0.02 0.03 -0.04 7.69 7.70 1xdoA1 GLN 527 H 0.01 0.16 -1.06 -0.55 8.47 7.03 1xdoA1 GLN 527 HA 0.00 0.11 0.73 -0.75 4.36 4.45 1xdoA1 GLN 527 HB2 0.01 0.06 0.06 -0.04 2.15 2.23 1xdoA1 GLN 527 HB3 0.00 -0.09 0.17 -0.04 2.02 2.07 1xdoA1 GLN 527 HG2 0.00 0.05 0.03 -0.04 2.40 2.44 1xdoA1 GLN 527 HG3 0.00 0.13 -0.22 -0.04 2.39 2.26 1xdoA1 GLN 527 HE21 0.00 -0.07 -0.02 -0.04 6.97 6.84 1xdoA1 GLN 527 HE22 0.00 0.02 -0.02 -0.04 7.69 7.64 1xdoA1 GLY 528 H 0.01 0.41 -0.12 -0.55 8.43 8.17 1xdoA1 GLY 528 HA2 0.00 0.07 0.39 -0.51 4.01 3.96 1xdoA1 GLY 528 HA3 0.00 -0.04 0.39 -0.51 4.01 3.85 1xdoA1 LEU 529 H 0.01 0.35 -0.33 -0.55 8.37 7.86 1xdoA1 LEU 529 HA 0.01 0.05 0.51 -0.75 4.35 4.17 1xdoA1 LEU 529 HB2 0.01 -0.07 -0.10 -0.04 1.64 1.45 1xdoA1 LEU 529 HB3 0.01 -0.05 0.11 -0.04 1.64 1.66 1xdoA1 LEU 529 HG 0.01 0.10 0.03 -0.04 1.64 1.73 1xdoA1 LEU 529 HD13 0.01 -0.05 0.02 -0.04 0.93 0.86 1xdoA1 LEU 529 HD23 0.00 -0.01 -0.05 -0.04 0.89 0.80 1xdoA1 PRO 530 HA 0.01 0.07 0.56 -0.51 4.44 4.57 1xdoA1 PRO 530 HB2 0.01 0.03 0.03 -0.04 2.28 2.31 1xdoA1 PRO 530 HB3 0.00 -0.01 0.11 -0.04 2.02 2.08 1xdoA1 PRO 530 HG2 0.01 0.23 0.15 -0.04 2.03 2.38 1xdoA1 PRO 530 HG3 0.01 -0.03 0.05 -0.04 2.03 2.01 1xdoA1 PRO 530 HD2 0.01 0.01 0.19 -0.04 3.68 3.84 1xdoA1 PRO 530 HD3 0.01 0.12 0.17 -0.04 3.65 3.91 1xdoA1 SER 531 H 0.01 0.28 0.25 -0.55 8.46 8.46 1xdoA1 SER 531 HA 0.04 0.05 0.90 -0.75 4.49 4.73 1xdoA1 SER 531 HB2 0.05 -0.17 0.05 -0.04 3.95 3.83 1xdoA1 SER 531 HB3 0.03 0.08 -0.21 -0.04 3.93 3.79 1xdoA1 GLY 532 H 0.06 0.05 0.21 -0.55 8.43 8.20 1xdoA1 GLY 532 HA2 -0.00 0.32 0.60 -0.51 4.01 4.41 1xdoA1 GLY 532 HA3 -0.02 0.06 0.32 -0.51 4.01 3.87 1xdoA1 ILE 533 H -0.04 0.82 0.36 -0.55 8.25 8.83 1xdoA1 ILE 533 HA -0.20 0.20 1.03 -0.75 4.18 4.46 1xdoA1 ILE 533 HB -0.01 0.02 0.14 -0.04 1.89 2.00 1xdoA1 ILE 533 HG23 -0.10 -0.03 -0.13 -0.04 0.93 0.63 1xdoA1 THR 534 H -0.30 0.61 0.24 -0.55 8.28 8.28 1xdoA1 THR 534 HA -0.17 0.26 1.16 -0.75 4.39 4.89 1xdoA1 THR 534 HB -0.18 -0.06 0.14 -0.04 4.32 4.18 1xdoA1 THR 534 HG23 -0.33 0.01 -0.13 -0.04 1.22 0.73 1xdoA1 LEU 535 H -0.13 0.44 0.22 -0.55 8.37 8.37 1xdoA1 LEU 535 HA -0.09 0.27 1.09 -0.75 4.35 4.86 1xdoA1 LEU 535 HB2 -0.35 -0.06 0.02 -0.04 1.64 1.21 1xdoA1 LEU 535 HB3 -0.48 -0.02 -0.01 -0.04 1.64 1.09 1xdoA1 LEU 535 HG -0.40 -0.01 -0.22 -0.04 1.64 0.97 1xdoA1 LEU 535 HD13 -1.53 -0.02 -0.11 -0.04 0.93 -0.77 1xdoA1 LEU 535 HD23 -0.32 0.02 -0.08 -0.04 0.89 0.46 1xdoA1 LYS 536 H 0.01 0.61 0.23 -0.55 8.42 8.71 1xdoA1 LYS 536 HA 0.02 0.28 0.95 -0.75 4.32 4.82 1xdoA1 LYS 536 HB2 0.12 0.06 -0.00 -0.04 1.87 2.01 1xdoA1 LYS 536 HB3 0.07 -0.16 0.26 -0.04 1.79 1.91 1xdoA1 LYS 536 HG2 0.08 0.05 0.01 -0.04 1.46 1.56 1xdoA1 LYS 536 HG3 0.03 0.10 0.08 -0.04 1.46 1.64 1xdoA1 LYS 536 HD2 0.07 -0.01 -0.02 -0.04 1.69 1.69 1xdoA1 LYS 536 HD3 0.11 -0.02 -0.02 -0.04 1.68 1.71 1xdoA1 LYS 536 HE2 0.18 -0.05 -0.06 -0.04 2.99 3.03 1xdoA1 LYS 536 HE3 0.18 0.04 -0.03 -0.04 2.99 3.14 1xdoA1 LEU 537 H -0.04 0.45 0.14 -0.55 8.37 8.38 1xdoA1 LEU 537 HA 0.06 0.21 0.91 -0.75 4.35 4.77 1xdoA1 LEU 537 HB2 -0.07 0.01 -0.18 -0.04 1.64 1.37 1xdoA1 LEU 537 HB3 0.03 -0.21 0.12 -0.04 1.64 1.54 1xdoA1 LEU 537 HG -0.23 -0.04 -0.43 -0.04 1.64 0.90 1xdoA1 LEU 537 HD13 -0.77 -0.02 -0.10 -0.04 0.93 -0.01 1xdoA1 LEU 537 HD23 0.10 0.02 -0.04 -0.04 0.89 0.93 1xdoA1 ASN 538 H 0.08 0.08 0.14 -0.55 8.53 8.28 1xdoA1 ASN 538 HA -0.00 0.13 0.87 -0.75 4.76 5.01 1xdoA1 ASN 538 HB2 0.09 -0.06 0.09 -0.04 2.88 2.96 1xdoA1 ASN 538 HB3 0.01 -0.01 0.02 -0.04 2.79 2.77 1xdoA1 ASN 538 HD21 0.21 0.41 0.09 -0.04 7.03 7.70 1xdoA1 ASN 538 HD22 0.19 -0.09 -0.01 -0.04 7.74 7.79 1xdoA1 ASN 539 H 0.06 0.02 0.08 -0.55 8.53 8.15 1xdoA1 ASN 539 HA 0.03 0.51 0.61 -0.75 4.76 5.15 1xdoA1 ASN 539 HB2 0.08 -0.12 -0.09 -0.04 2.88 2.72 1xdoA1 ASN 539 HB3 0.07 -0.01 -0.09 -0.04 2.79 2.72 1xdoA1 ASN 539 HD21 0.01 0.14 -0.18 -0.04 7.03 6.97 1xdoA1 ASN 539 HD22 0.06 -0.10 -0.21 -0.04 7.74 7.44 1xdoA1 LEU 540 H 0.05 0.73 0.08 -0.55 8.37 8.68 1xdoA1 LEU 540 HA 0.15 0.11 0.86 -0.75 4.35 4.71 1xdoA1 LEU 540 HB2 -0.04 0.01 -0.09 -0.04 1.64 1.47 1xdoA1 LEU 540 HB3 0.03 0.02 0.20 -0.04 1.64 1.84 1xdoA1 LEU 540 HG 0.06 -0.04 -0.15 -0.04 1.64 1.47 1xdoA1 LEU 540 HD13 0.13 0.01 -0.07 -0.04 0.93 0.96 1xdoA1 LEU 540 HD23 -0.07 0.03 -0.11 -0.04 0.89 0.70 1xdoA1 VAL 541 H 0.15 0.71 0.21 -0.55 8.24 8.76 1xdoA1 VAL 541 HA 0.08 0.19 1.12 -0.75 4.13 4.77 1xdoA1 VAL 541 HB 0.08 -0.10 0.06 -0.04 2.12 2.13 1xdoA1 VAL 541 HG13 0.05 -0.00 -0.08 -0.04 0.97 0.90 1xdoA1 VAL 541 HG23 0.09 -0.01 -0.33 -0.04 0.95 0.66 1xdoA1 ASP 542 H 0.11 0.27 0.19 -0.55 8.40 8.43 1xdoA1 ASP 542 HA 0.03 -0.06 0.37 -0.75 4.63 4.22 1xdoA1 ASP 542 HB2 0.04 -0.15 -0.23 -0.04 2.71 2.33 1xdoA1 ASP 542 HB3 0.07 0.07 -0.13 -0.04 2.70 2.66 1xdoA1 LYS 543 H -0.02 0.09 0.18 -0.55 8.42 8.11 1xdoA1 LYS 543 HA -0.15 0.15 0.40 -0.75 4.32 3.98 1xdoA1 LYS 543 HB2 -0.07 -0.02 0.21 -0.04 1.87 1.94 1xdoA1 LYS 543 HB3 -0.03 -0.06 0.16 -0.04 1.79 1.82 1xdoA1 LYS 543 HG2 -0.42 0.02 0.06 -0.04 1.46 1.08 1xdoA1 LYS 543 HG3 -0.13 0.05 0.04 -0.04 1.46 1.37 1xdoA1 LYS 543 HD2 0.00 0.01 -0.09 -0.04 1.69 1.56 1xdoA1 LYS 543 HD3 -0.04 -0.04 -0.10 -0.04 1.68 1.46 1xdoA1 LYS 543 HE2 -0.20 -0.00 -0.02 -0.04 2.99 2.72 1xdoA1 LYS 543 HE3 -0.03 0.02 -0.01 -0.04 2.99 2.93 1xdoA1 GLY 544 H 0.03 0.10 -0.04 -0.55 8.43 7.98 1xdoA1 GLY 544 HA2 0.07 0.12 0.29 -0.51 4.01 3.98 1xdoA1 GLY 544 HA3 0.16 0.07 0.24 -0.51 4.01 3.97 1xdoA1 LEU 545 H 0.07 -0.00 -0.39 -0.55 8.37 7.51 1xdoA1 LEU 545 HA 0.14 0.08 0.36 -0.75 4.35 4.17 1xdoA1 LEU 545 HB2 0.11 0.00 -0.05 -0.04 1.64 1.67 1xdoA1 LEU 545 HB3 0.28 0.05 -0.11 -0.04 1.64 1.82 1xdoA1 LEU 545 HG -0.19 -0.07 -0.09 -0.04 1.64 1.25 1xdoA1 LEU 545 HD13 -0.70 -0.02 -0.12 -0.04 0.93 0.05 1xdoA1 LEU 545 HD23 -0.59 0.03 -0.10 -0.04 0.89 0.18 1xdoA1 VAL 546 H 0.08 0.61 -0.19 -0.55 8.24 8.19 1xdoA1 VAL 546 HA -0.02 0.00 0.32 -0.75 4.13 3.68 1xdoA1 VAL 546 HB 0.06 0.11 0.11 -0.04 2.12 2.36 1xdoA1 VAL 546 HG13 -0.31 -0.00 -0.17 -0.04 0.97 0.45 1xdoA1 VAL 546 HG23 0.07 0.03 -0.27 -0.04 0.95 0.74 1xdoA1 ASP 547 H 0.07 0.53 -0.03 -0.55 8.40 8.43 1xdoA1 ASP 547 HA 0.13 0.04 0.36 -0.75 4.63 4.41 1xdoA1 ASP 547 HB2 0.06 0.06 0.05 -0.04 2.71 2.83 1xdoA1 ASP 547 HB3 0.11 0.02 -0.00 -0.04 2.70 2.79 1xdoA1 ARG 548 H 0.00 0.48 -0.36 -0.55 8.46 8.04 1xdoA1 ARG 548 HA -0.06 0.02 0.36 -0.75 4.34 3.90 1xdoA1 ARG 548 HB2 0.02 0.07 0.18 -0.04 1.90 2.13 1xdoA1 ARG 548 HB3 0.04 -0.04 -0.08 -0.04 1.80 1.68 1xdoA1 ARG 548 HG2 -0.54 0.00 0.01 -0.04 1.67 1.10 1xdoA1 ARG 548 HG3 -0.48 -0.11 -0.03 -0.04 1.67 1.01 1xdoA1 ARG 548 HD2 -0.10 -0.01 0.01 -0.04 3.22 3.08 1xdoA1 ARG 548 HD3 -0.17 0.02 0.04 -0.04 3.22 3.08 1xdoA1 LEU 549 H 0.04 0.45 -0.32 -0.55 8.37 7.99 1xdoA1 LEU 549 HA 0.11 0.02 0.51 -0.75 4.35 4.23 1xdoA1 LEU 549 HB2 -0.06 0.17 0.18 -0.04 1.64 1.89 1xdoA1 LEU 549 HB3 0.04 -0.03 -0.07 -0.04 1.64 1.53 1xdoA1 LEU 549 HG 0.31 0.13 -0.03 -0.04 1.64 2.01 1xdoA1 LEU 549 HD13 -0.00 -0.04 -0.12 -0.04 0.93 0.73 1xdoA1 LEU 549 HD23 0.17 -0.01 -0.08 -0.04 0.89 0.93 1xdoA1 TYR 550 H -0.05 0.55 0.04 -0.55 8.29 8.28 1xdoA1 TYR 550 HA 0.02 0.02 0.38 -0.75 4.56 4.23 1xdoA1 TYR 550 HB2 0.03 0.07 0.20 -0.04 3.06 3.32 1xdoA1 TYR 550 HB3 -0.00 0.03 0.03 -0.04 2.98 2.99 1xdoA1 TYR 550 HD2 -0.01 -0.03 -0.05 -0.04 7.15 7.02 1xdoA1 TYR 550 HE2 -0.18 0.04 -0.04 -0.04 6.85 6.63 1xdoA1 ALA 551 H 0.12 0.52 -0.36 -0.55 8.40 8.13 1xdoA1 ALA 551 HA 0.06 0.03 0.36 -0.75 4.34 4.03 1xdoA1 ALA 551 HB3 0.02 0.03 0.05 -0.04 1.41 1.48 1xdoA1 ALA 552 H 0.07 0.39 -0.11 -0.55 8.40 8.20 1xdoA1 ALA 552 HA 0.05 -0.03 0.35 -0.75 4.34 3.95 1xdoA1 ALA 552 HB3 0.08 0.00 0.08 -0.04 1.41 1.53 1xdoA1 SER 553 H 0.09 0.61 -0.18 -0.55 8.46 8.43 1xdoA1 SER 553 HA 0.04 0.37 0.35 -0.75 4.49 4.50 1xdoA1 SER 553 HB2 0.09 -0.04 0.03 -0.04 3.95 3.99 1xdoA1 SER 553 HB3 0.09 0.37 0.25 -0.04 3.93 4.60 1xdoA1 SER 554 H 0.05 0.63 -0.02 -0.55 8.46 8.57 1xdoA1 SER 554 HA 0.01 -0.07 0.43 -0.75 4.49 4.11 1xdoA1 SER 554 HB2 0.02 0.01 0.09 -0.04 3.95 4.03 1xdoA1 SER 554 HB3 0.00 -0.06 0.16 -0.04 3.93 3.99 1xdoA1 SER 555 H 0.03 0.43 -0.49 -0.55 8.46 7.88 1xdoA1 SER 555 HA 0.01 0.10 0.74 -0.75 4.49 4.59 1xdoA1 SER 555 HB2 0.02 0.05 0.13 -0.04 3.95 4.11 1xdoA1 SER 555 HB3 0.02 0.01 0.18 -0.04 3.93 4.10 1xdoA1 GLY 556 H 0.02 0.39 -0.44 -0.55 8.43 7.85 1xdoA1 GLY 556 HA2 0.01 -0.04 0.27 -0.51 4.01 3.73 1xdoA1 GLY 556 HA3 0.01 0.14 0.61 -0.51 4.01 4.25 1xdoA1 VAL 557 H 0.03 0.40 -0.19 -0.55 8.24 7.93 1xdoA1 VAL 557 HA 0.02 0.12 0.43 -0.75 4.13 3.95 1xdoA1 VAL 557 HB 0.05 -0.04 -0.17 -0.04 2.12 1.92 1xdoA1 VAL 557 HG13 0.05 -0.03 -0.35 -0.04 0.97 0.60 1xdoA1 VAL 557 HG23 0.04 -0.02 -0.29 -0.04 0.95 0.64 1xdoA1 PRO 558 HA 0.00 0.18 0.62 -0.51 4.44 4.73 1xdoA1 PRO 558 HB2 -0.02 -0.08 0.14 -0.04 2.28 2.27 1xdoA1 PRO 558 HB3 -0.01 0.01 0.12 -0.04 2.02 2.09 1xdoA1 PRO 558 HG2 -0.01 0.06 0.18 -0.04 2.03 2.23 1xdoA1 PRO 558 HG3 0.00 0.10 0.11 -0.04 2.03 2.20 1xdoA1 PRO 558 HD2 0.01 0.07 -0.06 -0.04 3.68 3.66 1xdoA1 PRO 558 HD3 0.01 0.26 0.31 -0.04 3.65 4.20 1xdoA1 VAL 559 H 0.00 0.61 0.39 -0.55 8.24 8.69 1xdoA1 VAL 559 HA -0.04 0.37 1.20 -0.75 4.13 4.90 1xdoA1 VAL 559 HB 0.02 -0.06 0.10 -0.04 2.12 2.15 1xdoA1 VAL 559 HG13 -0.03 -0.04 -0.19 -0.04 0.97 0.67 1xdoA1 VAL 559 HG23 0.03 0.03 -0.32 -0.04 0.95 0.65 1xdoA1 ASN 560 H -0.10 0.64 0.43 -0.55 8.53 8.96 1xdoA1 ASN 560 HA 0.04 0.36 1.19 -0.75 4.76 5.60 1xdoA1 ASN 560 HB2 -0.38 -0.08 0.20 -0.04 2.88 2.58 1xdoA1 ASN 560 HB3 -0.27 0.05 0.07 -0.04 2.79 2.60 1xdoA1 ASN 560 HD21 -0.13 0.02 -0.11 -0.04 7.03 6.77 1xdoA1 ASN 560 HD22 -0.23 -0.03 -0.07 -0.04 7.74 7.37 1xdoA1 LEU 561 H 0.12 0.64 0.37 -0.55 8.37 8.95 1xdoA1 LEU 561 HA 0.06 0.24 1.10 -0.75 4.35 4.99 1xdoA1 LEU 561 HB2 0.03 -0.02 0.05 -0.04 1.64 1.66 1xdoA1 LEU 561 HB3 -0.03 -0.09 -0.04 -0.04 1.64 1.44 1xdoA1 LEU 561 HG -0.00 0.08 -0.27 -0.04 1.64 1.40 1xdoA1 LEU 561 HD13 -0.02 -0.01 -0.16 -0.04 0.93 0.70 1xdoA1 LEU 561 HD23 -0.15 -0.01 -0.22 -0.04 0.89 0.47 1xdoA1 LEU 562 H 0.03 0.35 0.17 -0.55 8.37 8.37 1xdoA1 LEU 562 HA -0.16 0.37 0.89 -0.75 4.35 4.69 1xdoA1 LEU 562 HB2 -0.69 0.06 -0.07 -0.04 1.64 0.90 1xdoA1 LEU 562 HB3 -0.06 -0.06 0.32 -0.04 1.64 1.80 1xdoA1 LEU 562 HG -0.13 -0.07 -0.06 -0.04 1.64 1.34 1xdoA1 LEU 562 HD13 -0.30 0.08 -0.13 -0.04 0.93 0.54 1xdoA1 LEU 562 HD23 -0.36 -0.01 -0.07 -0.04 0.89 0.41 1xdoA1 VAL 563 H -0.05 0.50 0.07 -0.55 8.24 8.21 1xdoA1 VAL 563 HA -0.03 0.36 0.88 -0.75 4.13 4.59 1xdoA1 VAL 563 HB -0.01 0.11 -0.12 -0.04 2.12 2.05 1xdoA1 VAL 563 HG13 -0.01 -0.04 -0.54 -0.04 0.97 0.34 1xdoA1 VAL 563 HG23 -0.04 -0.04 -0.24 -0.04 0.95 0.59 1xdoA1 ARG 564 H -0.03 0.28 0.25 -0.55 8.46 8.42 1xdoA1 ARG 564 HA -0.00 0.07 0.62 -0.75 4.34 4.28 1xdoA1 ARG 564 HB2 0.05 0.07 0.10 -0.04 1.90 2.08 1xdoA1 ARG 564 HB3 -0.00 -0.00 0.13 -0.04 1.80 1.89 1xdoA1 ARG 564 HG2 -0.01 -0.02 0.13 -0.04 1.67 1.73 1xdoA1 ARG 564 HG3 -0.09 -0.04 0.13 -0.04 1.67 1.62 1xdoA1 ARG 564 HD2 0.04 0.08 0.04 -0.04 3.22 3.34 1xdoA1 ARG 564 HD3 -0.03 -0.03 0.08 -0.04 3.22 3.20 1xdoA1 GLY 565 H -0.09 0.17 -0.04 -0.55 8.43 7.93 1xdoA1 GLY 565 HA2 -0.56 0.19 0.82 -0.51 4.01 3.94 1xdoA1 GLY 565 HA3 -0.34 -0.08 0.45 -0.51 4.01 3.52 1xdoA1 MET 566 H -0.03 0.04 0.14 -0.55 8.47 8.08 1xdoA1 MET 566 HA 0.08 0.19 0.35 -0.75 4.52 4.39 1xdoA1 MET 566 HB2 0.10 -0.10 0.04 -0.04 2.15 2.14 1xdoA1 MET 566 HB3 0.12 -0.07 -0.06 -0.04 2.03 1.98 1xdoA1 MET 566 HG2 0.28 0.12 -0.08 -0.04 2.63 2.90 1xdoA1 MET 566 HG3 0.26 0.03 -0.04 -0.04 2.56 2.77 1xdoA1 MET 566 HE3 0.19 0.00 -0.04 -0.04 2.10 2.21 1xdoA1 CYS 567 H 0.08 0.17 -0.04 -0.55 8.50 8.16 1xdoA1 CYS 567 HA 0.06 0.10 0.73 -0.75 4.58 4.72 1xdoA1 CYS 567 HB2 0.03 0.09 -0.34 -0.04 2.97 2.71 1xdoA1 CYS 567 HB3 0.05 0.08 0.06 -0.04 2.97 3.12 1xdoA1 SER 568 H 0.09 0.31 0.18 -0.55 8.46 8.50 1xdoA1 SER 568 HA 0.13 0.12 0.47 -0.75 4.49 4.46 1xdoA1 SER 568 HB2 0.14 -0.07 0.20 -0.04 3.95 4.18 1xdoA1 SER 568 HB3 0.10 -0.13 0.20 -0.04 3.93 4.05 1xdoA1 LEU 569 H 0.09 0.04 -0.51 -0.55 8.37 7.45 1xdoA1 LEU 569 HA 0.20 0.09 0.63 -0.75 4.35 4.51 1xdoA1 LEU 569 HB2 -0.02 -0.08 -0.05 -0.04 1.64 1.45 1xdoA1 LEU 569 HB3 0.05 -0.03 -0.03 -0.04 1.64 1.58 1xdoA1 LEU 569 HG 0.09 0.06 -0.14 -0.04 1.64 1.61 1xdoA1 LEU 569 HD13 -0.07 -0.02 -0.13 -0.04 0.93 0.67 1xdoA1 LEU 569 HD23 0.13 0.00 -0.74 -0.04 0.89 0.24 1xdoA1 ILE 570 H 0.33 0.20 0.11 -0.55 8.25 8.34 1xdoA1 ILE 570 HA 0.09 0.17 0.61 -0.75 4.18 4.30 1xdoA1 ILE 570 HB 0.06 0.03 0.06 -0.04 1.89 2.00 1xdoA1 ILE 570 HG23 0.01 -0.01 -0.26 -0.04 0.93 0.62 1xdoA1 PRO 571 HA 0.09 0.04 0.67 -0.51 4.44 4.72 1xdoA1 PRO 571 HB2 0.04 0.21 0.19 -0.04 2.28 2.68 1xdoA1 PRO 571 HB3 0.07 -0.07 0.01 -0.04 2.02 1.98 1xdoA1 PRO 571 HG2 0.03 -0.02 0.17 -0.04 2.03 2.17 1xdoA1 PRO 571 HG3 0.05 0.14 0.11 -0.04 2.03 2.30 1xdoA1 PRO 571 HD2 0.05 -0.05 0.03 -0.04 3.68 3.67 1xdoA1 PRO 571 HD3 0.07 0.27 0.01 -0.04 3.65 3.96 1xdoA1 ASN 572 H 0.02 0.42 0.32 -0.55 8.53 8.75 1xdoA1 ASN 572 HA -0.01 0.09 0.32 -0.75 4.76 4.40 1xdoA1 ASN 572 HB2 -0.03 0.13 0.30 -0.04 2.88 3.24 1xdoA1 ASN 572 HB3 -0.03 -0.06 0.18 -0.04 2.79 2.84 1xdoA1 ASN 572 HD21 -0.05 -0.00 0.00 -0.04 7.03 6.94 1xdoA1 ASN 572 HD22 -0.04 0.00 -0.06 -0.04 7.74 7.61 1xdoA1 LEU 573 H -0.05 0.01 -0.14 -0.55 8.37 7.65 1xdoA1 LEU 573 HA -0.06 0.25 0.90 -0.75 4.35 4.68 1xdoA1 LEU 573 HB2 -0.18 -0.12 0.12 -0.04 1.64 1.42 1xdoA1 LEU 573 HB3 -0.16 0.08 -0.01 -0.04 1.64 1.51 1xdoA1 LEU 573 HG -0.06 0.06 -0.39 -0.04 1.64 1.21 1xdoA1 LEU 573 HD13 -0.19 0.02 -0.00 -0.04 0.93 0.71 1xdoA1 LEU 573 HD23 -0.06 0.04 -0.02 -0.04 0.89 0.81 1xdoA1 GLU 574 H -0.05 0.26 0.02 -0.55 8.60 8.29 1xdoA1 GLU 574 HA -0.04 -0.01 0.33 -0.75 4.29 3.82 1xdoA1 GLU 574 HB2 -0.04 0.05 0.04 -0.04 2.09 2.10 1xdoA1 GLU 574 HB3 -0.03 0.05 0.12 -0.04 1.99 2.08 1xdoA1 GLU 574 HG2 -0.05 -0.10 0.09 -0.04 2.34 2.24 1xdoA1 GLU 574 HG3 -0.05 0.04 0.08 -0.04 2.34 2.37 1xdoA1 GLY 575 H -0.04 0.07 0.16 -0.55 8.43 8.07 1xdoA1 GLY 575 HA2 -0.03 0.03 0.38 -0.51 4.01 3.88 1xdoA1 GLY 575 HA3 -0.05 0.14 0.60 -0.51 4.01 4.19 1xdoA1 ILE 576 H -0.10 0.91 -0.19 -0.55 8.25 8.32 1xdoA1 ILE 576 HA -0.13 0.21 0.95 -0.75 4.18 4.46 1xdoA1 ILE 576 HB -0.28 -0.11 0.15 -0.04 1.89 1.62 1xdoA1 ILE 576 HG23 -0.78 -0.01 -0.05 -0.04 0.93 0.05 1xdoA1 SER 577 H -0.11 0.24 0.18 -0.55 8.46 8.22 1xdoA1 SER 577 HA 0.05 0.29 0.91 -0.75 4.49 4.98 1xdoA1 SER 577 HB2 0.12 -0.02 0.24 -0.04 3.95 4.25 1xdoA1 SER 577 HB3 0.17 0.10 -0.02 -0.04 3.93 4.13 1xdoA1 ASP 578 H -0.01 0.28 -0.20 -0.55 8.40 7.92 1xdoA1 ASP 578 HA -0.01 0.03 0.41 -0.75 4.63 4.31 1xdoA1 ASP 578 HB2 -0.01 0.14 -0.05 -0.04 2.71 2.75 1xdoA1 ASP 578 HB3 -0.01 0.08 0.02 -0.04 2.70 2.75 1xdoA1 ASN 579 H 0.02 0.08 -0.32 -0.55 8.53 7.76 1xdoA1 ASN 579 HA 0.01 0.24 0.88 -0.75 4.76 5.14 1xdoA1 ASN 579 HB2 0.02 0.13 0.05 -0.04 2.88 3.04 1xdoA1 ASN 579 HB3 0.01 -0.03 0.12 -0.04 2.79 2.85 1xdoA1 ASN 579 HD21 0.01 -0.04 -0.06 -0.04 7.03 6.89 1xdoA1 ASN 579 HD22 0.02 0.34 0.02 -0.04 7.74 8.08 1xdoA1 ILE 580 H 0.03 0.25 -0.33 -0.55 8.25 7.64 1xdoA1 ILE 580 HA 0.03 0.38 1.28 -0.75 4.18 5.12 1xdoA1 ILE 580 HB 0.08 -0.08 0.17 -0.04 1.89 2.01 1xdoA1 ILE 580 HG23 0.05 -0.01 -0.20 -0.04 0.93 0.74 1xdoA1 ARG 581 H 0.04 0.55 0.29 -0.55 8.46 8.78 1xdoA1 ARG 581 HA 0.06 0.11 0.86 -0.75 4.34 4.62 1xdoA1 ARG 581 HB2 0.06 0.00 0.03 -0.04 1.90 1.95 1xdoA1 ARG 581 HB3 0.08 0.01 0.19 -0.04 1.80 2.04 1xdoA1 ARG 581 HG2 0.15 0.02 -0.22 -0.04 1.67 1.57 1xdoA1 ARG 581 HG3 0.12 -0.00 0.00 -0.04 1.67 1.75 1xdoA1 ARG 581 HD2 0.10 0.00 -0.02 -0.04 3.22 3.26 1xdoA1 ARG 581 HD3 0.16 -0.02 -0.04 -0.04 3.22 3.28 1xdoA1 ALA 582 H 0.09 0.25 0.25 -0.55 8.40 8.45 1xdoA1 ALA 582 HA 0.10 0.33 1.18 -0.75 4.34 5.19 1xdoA1 ALA 582 HB3 0.05 -0.01 -0.05 -0.04 1.41 1.35 1xdoA1 ILE 583 H -0.01 0.60 0.36 -0.55 8.25 8.65 1xdoA1 ILE 583 HA -0.00 0.21 1.06 -0.75 4.18 4.69 1xdoA1 ILE 583 HB -0.15 0.01 0.15 -0.04 1.89 1.86 1xdoA1 ILE 583 HG23 -0.00 -0.02 -0.23 -0.04 0.93 0.64 1xdoA1 SER 584 H -0.11 0.56 0.31 -0.55 8.46 8.67 1xdoA1 SER 584 HA -0.08 0.08 0.72 -0.75 4.49 4.46 1xdoA1 SER 584 HB2 -0.03 0.16 -0.03 -0.04 3.95 4.01 1xdoA1 SER 584 HB3 -0.07 -0.04 0.04 -0.04 3.93 3.81 1xdoA1 ILE 585 H -0.07 0.17 -0.02 -0.55 8.25 7.78 1xdoA1 ILE 585 HA -0.09 0.35 0.91 -0.75 4.18 4.60 1xdoA1 ILE 585 HB -0.06 -0.03 0.06 -0.04 1.89 1.83 1xdoA1 ILE 585 HG23 -0.04 -0.04 -0.28 -0.04 0.93 0.53 1xdoA1 VAL 586 H -0.08 0.43 0.05 -0.55 8.24 8.08 1xdoA1 VAL 586 HA 0.02 0.11 0.84 -0.75 4.13 4.34 1xdoA1 VAL 586 HB -0.13 0.07 0.09 -0.04 2.12 2.11 1xdoA1 VAL 586 HG13 -0.06 -0.00 -0.13 -0.04 0.97 0.74 1xdoA1 VAL 586 HG23 -0.02 -0.01 -0.13 -0.04 0.95 0.74 1xdoA1 ASP 587 H 0.01 0.26 0.03 -0.55 8.40 8.15 1xdoA1 ASP 587 HA -0.03 0.22 0.72 -0.75 4.63 4.79 1xdoA1 ASP 587 HB2 -0.03 -0.07 -0.24 -0.04 2.71 2.32 1xdoA1 ASP 587 HB3 -0.06 -0.00 -0.04 -0.04 2.70 2.55 1xdoA1 ARG 588 H -0.10 0.05 0.09 -0.55 8.46 7.95 1xdoA1 ARG 588 HA 0.11 0.09 0.36 -0.75 4.34 4.14 1xdoA1 ARG 588 HB2 -0.56 -0.14 0.17 -0.04 1.90 1.34 1xdoA1 ARG 588 HB3 -0.24 0.08 -0.00 -0.04 1.80 1.60 1xdoA1 ARG 588 HG2 -0.03 0.05 0.04 -0.04 1.67 1.68 1xdoA1 ARG 588 HG3 -0.05 -0.02 0.07 -0.04 1.67 1.63 1xdoA1 ARG 588 HD2 -0.08 0.01 0.02 -0.04 3.22 3.13 1xdoA1 ARG 588 HD3 -0.27 -0.05 0.02 -0.04 3.22 2.88 1xdoA1 TYR 589 H -0.42 -0.07 -0.05 -0.55 8.29 7.19 1xdoA1 TYR 589 HA -0.07 0.23 0.42 -0.75 4.56 4.39 1xdoA1 TYR 589 HB2 -0.04 -0.13 -0.12 -0.04 3.06 2.73 1xdoA1 TYR 589 HB3 -0.10 0.05 -0.16 -0.04 2.98 2.74 1xdoA1 TYR 589 HD2 -0.07 0.01 -0.09 -0.04 7.15 6.96 1xdoA1 TYR 589 HE2 -0.10 0.04 -0.01 -0.04 6.85 6.74 1xdoA1 LEU 590 H -0.07 0.76 0.40 -0.55 8.37 8.91 1xdoA1 LEU 590 HA -0.07 0.15 0.91 -0.75 4.35 4.59 1xdoA1 LEU 590 HB2 -0.63 0.15 0.06 -0.04 1.64 1.18 1xdoA1 LEU 590 HB3 -0.85 -0.09 -0.08 -0.04 1.64 0.58 1xdoA1 LEU 590 HG -0.12 0.14 -0.04 -0.04 1.64 1.57 1xdoA1 LEU 590 HD13 -0.34 -0.02 -0.04 -0.04 0.93 0.49 1xdoA1 LEU 590 HD23 -0.09 -0.02 0.04 -0.04 0.89 0.77 1xdoA1 GLU 591 H -0.00 0.20 0.14 -0.55 8.60 8.39 1xdoA1 GLU 591 HA 0.09 0.05 0.56 -0.75 4.29 4.24 1xdoA1 GLU 591 HB2 0.05 -0.05 0.15 -0.04 2.09 2.20 1xdoA1 GLU 591 HB3 0.10 0.07 0.01 -0.04 1.99 2.13 1xdoA1 GLU 591 HG2 0.04 0.08 0.08 -0.04 2.34 2.50 1xdoA1 GLU 591 HG3 0.04 0.02 0.02 -0.04 2.34 2.38 1xdoA1 HIS 592 H 0.23 0.41 0.37 -0.55 8.41 8.87 1xdoA1 HIS 592 HA 0.21 0.16 0.89 -0.75 4.63 5.13 1xdoA1 HIS 592 HB2 0.52 0.04 -0.13 -0.04 3.26 3.65 1xdoA1 HIS 592 HB3 0.24 -0.00 -0.15 -0.04 3.20 3.24 1xdoA1 HIS 592 HD2 0.31 0.02 0.15 -0.04 6.97 7.40 1xdoA1 HIS 592 HE1 0.01 -0.16 0.11 -0.04 7.75 7.67 1xdoA1 ASP 593 H 0.21 0.05 0.24 -0.55 8.40 8.35 1xdoA1 ASP 593 HA 0.15 0.18 0.88 -0.75 4.63 5.09 1xdoA1 ASP 593 HB2 0.39 0.03 -0.03 -0.04 2.71 3.06 1xdoA1 ASP 593 HB3 0.18 -0.17 0.19 -0.04 2.70 2.86 1xdoA1 ARG 594 H 0.10 0.41 0.08 -0.55 8.46 8.49 1xdoA1 ARG 594 HA 0.08 0.42 1.12 -0.75 4.34 5.20 1xdoA1 ARG 594 HB2 0.11 -0.07 -0.18 -0.04 1.90 1.72 1xdoA1 ARG 594 HB3 0.14 0.03 0.03 -0.04 1.80 1.95 1xdoA1 ARG 594 HG2 0.12 -0.20 0.18 -0.04 1.67 1.74 1xdoA1 ARG 594 HG3 0.12 0.09 -0.32 -0.04 1.67 1.51 1xdoA1 ARG 594 HD2 0.21 0.03 -0.89 -0.04 3.22 2.54 1xdoA1 ARG 594 HD3 0.16 -0.35 -0.11 -0.04 3.22 2.88 1xdoA1 VAL 595 H 0.02 0.46 0.39 -0.55 8.24 8.57 1xdoA1 VAL 595 HA -0.21 0.20 1.12 -0.75 4.13 4.49 1xdoA1 VAL 595 HB -0.08 0.30 0.31 -0.04 2.12 2.60 1xdoA1 VAL 595 HG13 0.01 -0.01 -0.10 -0.04 0.97 0.83 1xdoA1 VAL 595 HG23 0.00 -0.01 -0.20 -0.04 0.95 0.71 1xdoA1 TYR 596 H -0.01 0.64 0.29 -0.55 8.29 8.67 1xdoA1 TYR 596 HA -0.06 0.15 0.84 -0.75 4.56 4.73 1xdoA1 TYR 596 HB2 0.37 -0.07 0.03 -0.04 3.06 3.35 1xdoA1 TYR 596 HB3 0.31 0.03 -0.03 -0.04 2.98 3.25 1xdoA1 TYR 596 HD2 0.08 0.14 -0.31 -0.04 7.15 7.02 1xdoA1 TYR 596 HE2 0.22 -0.02 -0.16 -0.04 6.85 6.85 1xdoA1 ILE 597 H -0.26 0.38 0.21 -0.55 8.25 8.03 1xdoA1 ILE 597 HA 0.06 0.30 0.99 -0.75 4.18 4.78 1xdoA1 ILE 597 HB -0.14 -0.05 0.15 -0.04 1.89 1.81 1xdoA1 ILE 597 HG23 -0.04 0.01 -0.19 -0.04 0.93 0.67 1xdoA1 PHE 598 H 0.27 0.65 0.27 -0.55 8.34 8.98 1xdoA1 PHE 598 HA 0.06 0.35 1.09 -0.75 4.62 5.36 1xdoA1 PHE 598 HB2 0.12 -0.01 0.09 -0.04 3.15 3.31 1xdoA1 PHE 598 HB3 0.07 -0.03 0.09 -0.04 3.06 3.15 1xdoA1 PHE 598 HD2 0.18 0.08 -0.10 -0.04 7.28 7.40 1xdoA1 PHE 598 HE2 0.17 -0.03 -0.14 -0.04 7.38 7.33 1xdoA1 PHE 598 HZ 0.19 -0.05 -0.10 -0.04 7.32 7.31 1xdoA1 GLU 599 H 0.12 0.41 0.25 -0.55 8.60 8.83 1xdoA1 GLU 599 HA 0.05 0.08 0.24 -0.75 4.29 3.90 1xdoA1 GLU 599 HB2 0.03 -0.01 -0.13 -0.04 2.09 1.94 1xdoA1 GLU 599 HB3 0.06 -0.15 0.08 -0.04 1.99 1.93 1xdoA1 GLU 599 HG2 0.02 0.02 -0.49 -0.04 2.34 1.85 1xdoA1 GLU 599 HG3 0.03 0.28 -0.45 -0.04 2.34 2.16 1xdoA1 ASN 600 H 0.13 -0.02 -0.12 -0.55 8.53 7.97 1xdoA1 ASN 600 HA 0.06 -0.04 0.24 -0.75 4.76 4.27 1xdoA1 ASN 600 HB2 0.12 -0.14 -0.15 -0.04 2.88 2.67 1xdoA1 ASN 600 HB3 0.08 0.48 -0.13 -0.04 2.79 3.18 1xdoA1 ASN 600 HD21 0.02 -0.10 0.02 -0.04 7.03 6.93 1xdoA1 ASN 600 HD22 0.04 0.39 0.09 -0.04 7.74 8.22 1xdoA1 GLY 601 H 0.04 0.09 -0.09 -0.55 8.43 7.92 1xdoA1 GLY 601 HA2 0.02 0.06 0.31 -0.51 4.01 3.90 1xdoA1 GLY 601 HA3 0.02 -0.04 0.53 -0.51 4.01 4.01 1xdoA1 GLY 602 H 0.02 -0.07 0.31 -0.55 8.43 8.13 1xdoA1 GLY 602 HA2 0.01 0.20 0.83 -0.51 4.01 4.54 1xdoA1 GLY 602 HA3 0.01 -0.06 0.28 -0.51 4.01 3.73 1xdoA1 ASP 603 H 0.02 -0.05 0.23 -0.55 8.40 8.04 1xdoA1 ASP 603 HA 0.01 0.02 0.62 -0.75 4.63 4.52 1xdoA1 ASP 603 HB2 0.01 -0.08 0.16 -0.04 2.71 2.76 1xdoA1 ASP 603 HB3 0.02 0.05 0.28 -0.04 2.70 3.01 1xdoA1 LYS 604 H 0.01 0.16 0.14 -0.55 8.42 8.18 1xdoA1 LYS 604 HA 0.06 0.28 0.31 -0.75 4.32 4.22 1xdoA1 LYS 604 HB2 -0.00 -0.10 0.05 -0.04 1.87 1.77 1xdoA1 LYS 604 HB3 0.02 -0.04 -0.15 -0.04 1.79 1.58 1xdoA1 LYS 604 HG2 0.01 -0.04 -0.11 -0.04 1.46 1.27 1xdoA1 LYS 604 HG3 0.01 0.17 -0.03 -0.04 1.46 1.57 1xdoA1 LYS 604 HD2 -0.02 -0.03 -0.02 -0.04 1.69 1.58 1xdoA1 LYS 604 HD3 -0.02 -0.06 -0.11 -0.04 1.68 1.45 1xdoA1 LYS 604 HE2 -0.01 0.07 -0.05 -0.04 2.99 2.95 1xdoA1 LYS 604 HE3 -0.03 -0.04 -0.06 -0.04 2.99 2.82 1xdoA1 LYS 605 H 0.15 0.51 0.21 -0.55 8.42 8.74 1xdoA1 LYS 605 HA 0.01 0.12 0.80 -0.75 4.32 4.51 1xdoA1 LYS 605 HB2 0.33 -0.07 0.13 -0.04 1.87 2.22 1xdoA1 LYS 605 HB3 0.24 -0.07 -0.05 -0.04 1.79 1.87 1xdoA1 LYS 605 HG2 0.05 0.02 -0.04 -0.04 1.46 1.44 1xdoA1 LYS 605 HG3 0.09 0.16 -0.07 -0.04 1.46 1.61 1xdoA1 LYS 605 HD2 0.12 -0.06 -0.03 -0.04 1.69 1.68 1xdoA1 LYS 605 HD3 0.18 -0.04 -0.04 -0.04 1.68 1.74 1xdoA1 LYS 605 HE2 0.04 0.01 -0.03 -0.04 2.99 2.97 1xdoA1 LYS 605 HE3 0.04 0.05 -0.02 -0.04 2.99 3.02 1xdoA1 VAL 606 H -0.10 0.16 0.11 -0.55 8.24 7.87 1xdoA1 VAL 606 HA 0.08 0.32 1.15 -0.75 4.13 4.93 1xdoA1 VAL 606 HB -0.10 -0.09 0.17 -0.04 2.12 2.06 1xdoA1 VAL 606 HG13 -0.10 0.01 -0.13 -0.04 0.97 0.70 1xdoA1 VAL 606 HG23 -0.04 0.04 -0.22 -0.04 0.95 0.69 1xdoA1 TYR 607 H 0.31 0.71 0.31 -0.55 8.29 9.08 1xdoA1 TYR 607 HA -0.01 0.39 1.07 -0.75 4.56 5.26 1xdoA1 TYR 607 HB2 0.26 -0.07 0.03 -0.04 3.06 3.23 1xdoA1 TYR 607 HB3 0.05 -0.06 -0.21 -0.04 2.98 2.71 1xdoA1 TYR 607 HD2 0.24 -0.00 -0.39 -0.04 7.15 6.95 1xdoA1 TYR 607 HE2 0.10 0.13 -0.14 -0.04 6.85 6.90 1xdoA1 LEU 608 H -0.03 0.60 0.34 -0.55 8.37 8.73 1xdoA1 LEU 608 HA -0.15 0.20 0.95 -0.75 4.35 4.59 1xdoA1 LEU 608 HB2 -0.13 -0.04 0.23 -0.04 1.64 1.65 1xdoA1 LEU 608 HB3 -0.12 -0.01 0.09 -0.04 1.64 1.56 1xdoA1 LEU 608 HG -0.30 0.04 -0.13 -0.04 1.64 1.21 1xdoA1 LEU 608 HD13 -0.47 -0.02 -0.04 -0.04 0.93 0.36 1xdoA1 LEU 608 HD23 -0.60 0.04 -0.04 -0.04 0.89 0.24 1xdoA1 SER 609 H -0.19 0.98 0.41 -0.55 8.46 9.11 1xdoA1 SER 609 HA -0.04 0.27 1.32 -0.75 4.49 5.28 1xdoA1 SER 609 HB2 -0.26 -0.06 -0.08 -0.04 3.95 3.51 1xdoA1 SER 609 HB3 -0.66 0.12 -0.06 -0.04 3.93 3.28 1xdoA1 SER 610 H 0.06 0.05 0.26 -0.55 8.46 8.28 1xdoA1 SER 610 HA 0.06 0.26 1.09 -0.75 4.49 5.14 1xdoA1 SER 610 HB2 -0.15 0.24 0.42 -0.04 3.95 4.42 1xdoA1 SER 610 HB3 -0.07 0.01 0.29 -0.04 3.93 4.12 1xdoA1 ALA 611 H 0.18 -0.03 0.11 -0.55 8.40 8.11 1xdoA1 ALA 611 HA 0.18 0.20 1.04 -0.75 4.34 5.00 1xdoA1 ALA 611 HB3 0.17 0.01 0.01 -0.04 1.41 1.56 1xdoA1 ASP 612 H 0.16 0.13 0.19 -0.55 8.40 8.33 1xdoA1 ASP 612 HA 0.29 0.11 0.63 -0.75 4.63 4.91 1xdoA1 ASP 612 HB2 0.13 -0.04 0.06 -0.04 2.71 2.82 1xdoA1 ASP 612 HB3 0.16 0.23 0.08 -0.04 2.70 3.13 1xdoA1 TRP 613 H 0.40 0.32 0.16 -0.55 7.97 8.30 1xdoA1 TRP 613 HA 0.01 0.15 0.55 -0.75 4.62 4.57 1xdoA1 TRP 613 HB2 0.03 0.02 0.24 -0.04 3.23 3.48 1xdoA1 TRP 613 HB3 -0.00 -0.05 0.09 -0.04 3.23 3.22 1xdoA1 TRP 613 HD1 0.08 -0.06 -0.42 -0.04 7.22 6.78 1xdoA1 TRP 613 HE1 -0.98 0.06 -0.17 -0.04 10.20 9.06 1xdoA1 TRP 613 HE3 -0.01 -0.07 -0.15 -0.04 7.59 7.32 1xdoA1 TRP 613 HZ2 -0.34 0.02 -0.12 -0.04 7.44 6.97 1xdoA1 TRP 613 HZ3 0.01 0.10 -0.12 -0.04 7.13 7.08 1xdoA1 TRP 613 HH2 0.07 0.06 -0.11 -0.04 7.19 7.17 1xdoA1 MET 614 H 0.14 0.74 -0.03 -0.55 8.47 8.77 1xdoA1 MET 614 HA 0.10 -0.13 0.77 -0.75 4.52 4.50 1xdoA1 MET 614 HB2 0.10 0.08 -0.05 -0.04 2.15 2.23 1xdoA1 MET 614 HB3 0.08 -0.03 -0.04 -0.04 2.03 1.99 1xdoA1 MET 614 HG2 0.10 -0.04 -0.08 -0.04 2.63 2.56 1xdoA1 MET 614 HG3 0.12 0.08 -0.40 -0.04 2.56 2.32 1xdoA1 MET 614 HE3 0.07 0.00 -0.06 -0.04 2.10 2.07 1xdoA1 THR 615 H 0.06 0.16 0.13 -0.55 8.28 8.08 1xdoA1 THR 615 HA 0.02 0.08 0.37 -0.75 4.39 4.10 1xdoA1 THR 615 HB 0.08 0.03 0.13 -0.04 4.32 4.52 1xdoA1 THR 615 HG23 0.16 0.05 -0.06 -0.04 1.22 1.34 1xdoA1 ARG 616 H 0.09 0.10 -0.13 -0.55 8.46 7.96 1xdoA1 ARG 616 HA 0.31 0.13 0.40 -0.75 4.34 4.42 1xdoA1 ARG 616 HB2 0.08 0.10 0.04 -0.04 1.90 2.09 1xdoA1 ARG 616 HB3 0.05 0.06 0.07 -0.04 1.80 1.94 1xdoA1 ARG 616 HG2 0.05 -0.11 -0.02 -0.04 1.67 1.55 1xdoA1 ARG 616 HG3 0.06 0.00 -0.14 -0.04 1.67 1.55 1xdoA1 ARG 616 HD2 0.04 0.04 -0.08 -0.04 3.22 3.17 1xdoA1 ARG 616 HD3 0.03 0.08 -0.04 -0.04 3.22 3.25 1xdoA1 ASN 617 H 0.06 0.34 -0.42 -0.55 8.53 7.97 1xdoA1 ASN 617 HA 0.05 0.18 0.74 -0.75 4.76 4.98 1xdoA1 ASN 617 HB2 0.08 0.16 0.17 -0.04 2.88 3.25 1xdoA1 ASN 617 HB3 0.08 -0.04 0.15 -0.04 2.79 2.94 1xdoA1 ASN 617 HD21 -0.04 0.04 -0.04 -0.04 7.03 6.95 1xdoA1 ASN 617 HD22 0.01 0.08 -0.01 -0.04 7.74 7.78 1xdoA1 ILE 618 H -0.01 0.29 -0.05 -0.55 8.25 7.93 1xdoA1 ILE 618 HA -0.10 0.14 0.81 -0.75 4.18 4.28 1xdoA1 ILE 618 HB -0.12 0.00 0.10 -0.04 1.89 1.84 1xdoA1 ILE 618 HG23 -0.25 -0.01 -0.10 -0.04 0.93 0.52 1xdoA1 ASP 619 H -0.06 0.36 0.17 -0.55 8.40 8.32 1xdoA1 ASP 619 HA -0.23 0.30 1.11 -0.75 4.63 5.06 1xdoA1 ASP 619 HB2 -0.41 -0.03 0.05 -0.04 2.71 2.28 1xdoA1 ASP 619 HB3 -0.63 0.09 0.11 -0.04 2.70 2.24 1xdoA1 TYR 620 H 0.05 0.07 0.03 -0.55 8.29 7.89 1xdoA1 TYR 620 HA 0.00 0.35 1.14 -0.75 4.56 5.30 1xdoA1 TYR 620 HB2 0.01 -0.07 0.12 -0.04 3.06 3.07 1xdoA1 TYR 620 HB3 0.01 0.03 0.14 -0.04 2.98 3.12 1xdoA1 TYR 620 HD2 -0.01 -0.05 -0.07 -0.04 7.15 6.99 1xdoA1 TYR 620 HE2 -0.02 -0.03 -0.04 -0.04 6.85 6.72 1xdoA1 ARG 621 H 0.06 0.05 0.04 -0.55 8.46 8.06 1xdoA1 ARG 621 HA 0.08 0.18 1.01 -0.75 4.34 4.85 1xdoA1 ARG 621 HB2 0.06 -0.06 -0.02 -0.04 1.90 1.83 1xdoA1 ARG 621 HB3 0.06 0.13 0.18 -0.04 1.80 2.12 1xdoA1 ARG 621 HG2 0.09 0.04 -0.12 -0.04 1.67 1.65 1xdoA1 ARG 621 HG3 0.10 0.20 -0.03 -0.04 1.67 1.90 1xdoA1 ARG 621 HD2 0.03 -0.07 -0.10 -0.04 3.22 3.04 1xdoA1 ARG 621 HD3 0.06 -0.01 -0.04 -0.04 3.22 3.20 1xdoA1 ILE 622 H 0.04 0.60 0.28 -0.55 8.25 8.62 1xdoA1 ILE 622 HA 0.05 0.68 0.83 -0.75 4.18 4.99 1xdoA1 ILE 622 HB 0.01 -0.14 0.22 -0.04 1.89 1.95 1xdoA1 ILE 622 HG23 0.03 -0.01 -0.14 -0.04 0.93 0.77 1xdoA1 GLU 623 H -0.01 0.32 0.33 -0.55 8.60 8.70 1xdoA1 GLU 623 HA 0.02 0.17 0.82 -0.75 4.29 4.54 1xdoA1 GLU 623 HB2 0.01 -0.05 0.06 -0.04 2.09 2.08 1xdoA1 GLU 623 HB3 0.07 -0.11 0.02 -0.04 1.99 1.93 1xdoA1 GLU 623 HG2 0.05 -0.07 -0.58 -0.04 2.34 1.70 1xdoA1 GLU 623 HG3 0.05 0.34 0.05 -0.04 2.34 2.75 1xdoA1 VAL 624 H -0.00 0.23 0.16 -0.55 8.24 8.08 1xdoA1 VAL 624 HA -0.09 0.39 1.05 -0.75 4.13 4.73 1xdoA1 VAL 624 HB -0.06 -0.04 0.03 -0.04 2.12 2.01 1xdoA1 VAL 624 HG13 -0.08 -0.00 -0.20 -0.04 0.97 0.65 1xdoA1 VAL 624 HG23 -0.12 -0.00 -0.27 -0.04 0.95 0.51 1xdoA1 ALA 625 H -0.01 0.45 0.36 -0.55 8.40 8.66 1xdoA1 ALA 625 HA 0.03 0.35 1.10 -0.75 4.34 5.06 1xdoA1 ALA 625 HB3 0.17 -0.04 -0.02 -0.04 1.41 1.49 1xdoA1 THR 626 H 0.04 0.73 0.35 -0.55 8.28 8.86 1xdoA1 THR 626 HA 0.08 0.25 1.20 -0.75 4.39 5.16 1xdoA1 THR 626 HB -0.07 -0.04 0.06 -0.04 4.32 4.23 1xdoA1 THR 626 HG23 -0.06 0.07 -0.01 -0.04 1.22 1.18 1xdoA1 PRO 627 HA -0.65 0.24 0.61 -0.51 4.44 4.13 1xdoA1 PRO 627 HB2 -0.28 0.03 -0.04 -0.04 2.28 1.95 1xdoA1 PRO 627 HB3 -0.76 0.06 0.01 -0.04 2.02 1.30 1xdoA1 PRO 627 HG2 -0.05 -0.11 0.02 -0.04 2.03 1.86 1xdoA1 PRO 627 HG3 0.13 0.11 0.06 -0.04 2.03 2.29 1xdoA1 PRO 627 HD2 0.02 -0.04 0.15 -0.04 3.68 3.78 1xdoA1 PRO 627 HD3 0.15 0.41 0.15 -0.04 3.65 4.32 1xdoA1 LEU 628 H -0.24 0.41 0.21 -0.55 8.37 8.20 1xdoA1 LEU 628 HA -0.15 0.07 0.88 -0.75 4.35 4.39 1xdoA1 LEU 628 HB2 -0.15 0.06 0.21 -0.04 1.64 1.72 1xdoA1 LEU 628 HB3 -0.14 -0.07 -0.01 -0.04 1.64 1.38 1xdoA1 LEU 628 HG -0.19 0.18 -0.08 -0.04 1.64 1.51 1xdoA1 LEU 628 HD13 -0.23 -0.01 -0.17 -0.04 0.93 0.48 1xdoA1 LEU 628 HD23 -0.18 -0.01 -0.14 -0.04 0.89 0.53 1xdoA1 LEU 629 H -0.12 0.24 -0.02 -0.55 8.37 7.92 1xdoA1 LEU 629 HA -0.07 0.14 0.35 -0.75 4.35 4.02 1xdoA1 LEU 629 HB2 -0.11 -0.07 0.06 -0.04 1.64 1.47 1xdoA1 LEU 629 HB3 -0.08 0.04 0.06 -0.04 1.64 1.62 1xdoA1 LEU 629 HG -0.14 0.06 -0.00 -0.04 1.64 1.52 1xdoA1 LEU 629 HD13 -0.29 -0.02 -0.03 -0.04 0.93 0.55 1xdoA1 LEU 629 HD23 0.01 0.01 -0.10 -0.04 0.89 0.77 1xdoA1 ASP 630 H -0.11 0.00 -0.22 -0.55 8.40 7.53 1xdoA1 ASP 630 HA -0.08 0.24 0.70 -0.75 4.63 4.74 1xdoA1 ASP 630 HB2 -0.11 0.03 0.14 -0.04 2.71 2.74 1xdoA1 ASP 630 HB3 -0.12 -0.05 0.18 -0.04 2.70 2.67 1xdoA1 PRO 631 HA -0.06 0.11 0.38 -0.51 4.44 4.36 1xdoA1 PRO 631 HB2 -0.04 0.05 0.04 -0.04 2.28 2.29 1xdoA1 PRO 631 HB3 -0.04 0.10 0.14 -0.04 2.02 2.19 1xdoA1 PRO 631 HG2 -0.04 -0.03 0.10 -0.04 2.03 2.01 1xdoA1 PRO 631 HG3 -0.03 0.09 0.12 -0.04 2.03 2.17 1xdoA1 PRO 631 HD2 -0.06 0.01 0.33 -0.04 3.68 3.92 1xdoA1 PRO 631 HD3 -0.05 0.35 0.34 -0.04 3.65 4.25 1xdoA1 ARG 632 H -0.07 0.09 -0.30 -0.55 8.46 7.62 1xdoA1 ARG 632 HA -0.05 0.15 0.49 -0.75 4.34 4.17 1xdoA1 ARG 632 HB2 -0.11 -0.07 0.13 -0.04 1.90 1.81 1xdoA1 ARG 632 HB3 -0.10 0.06 0.00 -0.04 1.80 1.72 1xdoA1 ARG 632 HG2 -0.05 0.06 0.04 -0.04 1.67 1.68 1xdoA1 ARG 632 HG3 -0.05 -0.03 0.03 -0.04 1.67 1.57 1xdoA1 ARG 632 HD2 -0.11 0.03 0.03 -0.04 3.22 3.13 1xdoA1 ARG 632 HD3 -0.05 0.04 0.03 -0.04 3.22 3.20 1xdoA1 LEU 633 H -0.11 0.10 -0.08 -0.55 8.37 7.74 1xdoA1 LEU 633 HA -0.09 0.06 0.44 -0.75 4.35 4.01 1xdoA1 LEU 633 HB2 -0.13 0.05 0.07 -0.04 1.64 1.59 1xdoA1 LEU 633 HB3 -0.14 -0.01 0.00 -0.04 1.64 1.44 1xdoA1 LEU 633 HG -0.15 -0.04 0.06 -0.04 1.64 1.47 1xdoA1 LEU 633 HD13 -0.15 0.02 -0.24 -0.04 0.93 0.52 1xdoA1 LEU 633 HD23 -0.15 0.03 0.01 -0.04 0.89 0.74 1xdoA1 LYS 634 H -0.09 0.55 -0.21 -0.55 8.42 8.12 1xdoA1 LYS 634 HA -0.12 -0.01 0.37 -0.75 4.32 3.80 1xdoA1 LYS 634 HB2 -0.09 0.15 -0.03 -0.04 1.87 1.86 1xdoA1 LYS 634 HB3 -0.06 0.08 0.04 -0.04 1.79 1.81 1xdoA1 LYS 634 HG2 -0.06 -0.01 -0.09 -0.04 1.46 1.27 1xdoA1 LYS 634 HG3 -0.09 -0.12 0.08 -0.04 1.46 1.29 1xdoA1 LYS 634 HD2 -0.05 0.00 0.03 -0.04 1.69 1.62 1xdoA1 LYS 634 HD3 -0.07 0.18 0.01 -0.04 1.68 1.76 1xdoA1 LYS 634 HE2 -0.04 -0.09 -0.00 -0.04 2.99 2.82 1xdoA1 LYS 634 HE3 -0.03 -0.04 -0.03 -0.04 2.99 2.85 1xdoA1 GLN 635 H -0.06 0.43 -0.40 -0.55 8.47 7.90 1xdoA1 GLN 635 HA -0.04 0.05 0.40 -0.75 4.36 4.01 1xdoA1 GLN 635 HB2 -0.03 0.12 0.17 -0.04 2.15 2.38 1xdoA1 GLN 635 HB3 -0.02 0.13 0.19 -0.04 2.02 2.28 1xdoA1 GLN 635 HG2 0.00 -0.00 -0.01 -0.04 2.40 2.35 1xdoA1 GLN 635 HG3 0.01 -0.05 -0.18 -0.04 2.39 2.13 1xdoA1 GLN 635 HE21 -0.02 0.03 -0.04 -0.04 6.97 6.90 1xdoA1 GLN 635 HE22 -0.00 -0.05 -0.05 -0.04 7.69 7.55 1xdoA1 ARG 636 H -0.03 0.41 -0.05 -0.55 8.46 8.23 1xdoA1 ARG 636 HA 0.07 0.03 0.39 -0.75 4.34 4.08 1xdoA1 ARG 636 HB2 0.04 0.06 0.13 -0.04 1.90 2.09 1xdoA1 ARG 636 HB3 -0.04 0.06 0.14 -0.04 1.80 1.92 1xdoA1 ARG 636 HG2 0.05 -0.05 -0.18 -0.04 1.67 1.45 1xdoA1 ARG 636 HG3 0.38 0.01 0.02 -0.04 1.67 2.03 1xdoA1 ARG 636 HD2 0.04 -0.01 -0.01 -0.04 3.22 3.20 1xdoA1 ARG 636 HD3 0.18 0.00 -0.02 -0.04 3.22 3.34 1xdoA1 VAL 637 H -0.13 0.54 -0.19 -0.55 8.24 7.91 1xdoA1 VAL 637 HA -0.19 -0.02 0.35 -0.75 4.13 3.51 1xdoA1 VAL 637 HB -0.17 0.16 0.03 -0.04 2.12 2.10 1xdoA1 VAL 637 HG13 -0.25 -0.02 -0.12 -0.04 0.97 0.54 1xdoA1 VAL 637 HG23 -0.35 0.07 -0.01 -0.04 0.95 0.62 1xdoA1 LEU 638 H -0.10 0.40 -0.39 -0.55 8.37 7.74 1xdoA1 LEU 638 HA -0.08 -0.01 0.32 -0.75 4.35 3.83 1xdoA1 LEU 638 HB2 -0.06 0.18 0.20 -0.04 1.64 1.92 1xdoA1 LEU 638 HB3 -0.06 -0.05 -0.05 -0.04 1.64 1.45 1xdoA1 LEU 638 HG -0.07 0.10 0.01 -0.04 1.64 1.64 1xdoA1 LEU 638 HD13 -0.04 -0.02 -0.09 -0.04 0.93 0.74 1xdoA1 LEU 638 HD23 -0.06 -0.02 -0.07 -0.04 0.89 0.70 1xdoA1 ASP 639 H -0.12 0.49 -0.17 -0.55 8.40 8.04 1xdoA1 ASP 639 HA -0.09 0.06 0.45 -0.75 4.63 4.29 1xdoA1 ASP 639 HB2 -0.49 0.08 0.15 -0.04 2.71 2.41 1xdoA1 ASP 639 HB3 -0.26 -0.05 -0.01 -0.04 2.70 2.34 1xdoA1 ILE 640 H -0.33 0.61 -0.02 -0.55 8.25 7.95 1xdoA1 ILE 640 HA -0.26 -0.04 0.35 -0.75 4.18 3.47 1xdoA1 ILE 640 HB -0.18 0.17 0.15 -0.04 1.89 1.98 1xdoA1 ILE 640 HG23 -0.10 -0.02 -0.19 -0.04 0.93 0.57 1xdoA1 ILE 641 H -0.07 0.71 -0.20 -0.55 8.25 8.13 1xdoA1 ILE 641 HA 0.10 -0.05 0.35 -0.75 4.18 3.83 1xdoA1 ILE 641 HB -0.03 0.14 0.03 -0.04 1.89 1.99 1xdoA1 ILE 641 HG23 0.06 -0.01 -0.17 -0.04 0.93 0.78 1xdoA1 ASP 642 H -0.04 0.36 -0.65 -0.55 8.40 7.53 1xdoA1 ASP 642 HA 0.04 0.03 0.43 -0.75 4.63 4.38 1xdoA1 ASP 642 HB2 -0.04 0.21 0.26 -0.04 2.71 3.10 1xdoA1 ASP 642 HB3 -0.00 -0.08 -0.09 -0.04 2.70 2.49 1xdoA1 ILE 643 H -0.04 0.53 0.00 -0.55 8.25 8.19 1xdoA1 ILE 643 HA 0.01 0.04 0.31 -0.75 4.18 3.78 1xdoA1 ILE 643 HB -0.04 0.11 0.10 -0.04 1.89 2.01 1xdoA1 ILE 643 HG23 0.01 -0.06 -0.18 -0.04 0.93 0.67 1xdoA1 LEU 644 H 0.03 0.64 -0.26 -0.55 8.37 8.24 1xdoA1 LEU 644 HA -0.01 -0.15 0.35 -0.75 4.35 3.79 1xdoA1 LEU 644 HB2 0.10 0.18 0.13 -0.04 1.64 2.00 1xdoA1 LEU 644 HB3 -0.10 -0.03 -0.03 -0.04 1.64 1.44 1xdoA1 LEU 644 HG 0.05 0.15 -0.02 -0.04 1.64 1.77 1xdoA1 LEU 644 HD13 0.09 -0.01 -0.12 -0.04 0.93 0.85 1xdoA1 LEU 644 HD23 0.04 -0.05 -0.06 -0.04 0.89 0.78 1xdoA1 PHE 645 H 0.31 0.59 -0.08 -0.55 8.34 8.60 1xdoA1 PHE 645 HA -0.02 -0.01 0.34 -0.75 4.62 4.18 1xdoA1 PHE 645 HB2 -0.02 0.13 0.09 -0.04 3.15 3.30 1xdoA1 PHE 645 HB3 -0.01 -0.02 0.10 -0.04 3.06 3.08 1xdoA1 PHE 645 HD2 -0.02 0.17 0.04 -0.04 7.28 7.44 1xdoA1 PHE 645 HE2 -0.03 -0.01 -0.16 -0.04 7.38 7.14 1xdoA1 PHE 645 HZ -0.05 0.07 -0.43 -0.04 7.32 6.87 1xdoA1 SER 646 H 0.06 0.24 -1.13 -0.55 8.46 7.08 1xdoA1 SER 646 HA 0.05 0.13 0.75 -0.75 4.49 4.66 1xdoA1 SER 646 HB2 0.03 -0.10 0.05 -0.04 3.95 3.89 1xdoA1 SER 646 HB3 0.04 0.37 0.03 -0.04 3.93 4.33 1xdoA1 ASP 647 H -0.01 0.50 -0.06 -0.55 8.40 8.27 1xdoA1 ASP 647 HA -0.01 -0.08 0.40 -0.75 4.63 4.19 1xdoA1 ASP 647 HB2 -0.04 0.12 0.25 -0.04 2.71 3.00 1xdoA1 ASP 647 HB3 -0.07 0.05 0.12 -0.04 2.70 2.76 1xdoA1 THR 648 H -0.01 0.52 0.34 -0.55 8.28 8.58 1xdoA1 THR 648 HA -0.03 0.22 0.63 -0.75 4.39 4.46 1xdoA1 THR 648 HB -0.02 -0.01 0.18 -0.04 4.32 4.43 1xdoA1 THR 648 HG23 -0.01 0.06 -0.27 -0.04 1.22 0.96 1xdoA1 VAL 649 H -0.01 -0.30 0.24 -0.55 8.24 7.62 1xdoA1 VAL 649 HA -0.03 0.27 0.86 -0.75 4.13 4.47 1xdoA1 VAL 649 HB -0.01 -0.14 0.14 -0.04 2.12 2.07 1xdoA1 VAL 649 HG13 -0.03 0.01 -0.12 -0.04 0.97 0.78 1xdoA1 VAL 649 HG23 -0.03 0.00 -0.23 -0.04 0.95 0.66 1xdoA1 LYS 650 H -0.00 -0.22 0.25 -0.55 8.42 7.89 1xdoA1 LYS 650 HA 0.12 0.34 0.94 -0.75 4.32 4.97 1xdoA1 LYS 650 HB2 -0.03 -0.16 0.01 -0.04 1.87 1.66 1xdoA1 LYS 650 HB3 -0.03 0.11 -0.00 -0.04 1.79 1.82 1xdoA1 LYS 650 HG2 -0.01 -0.11 -0.26 -0.04 1.46 1.03 1xdoA1 LYS 650 HG3 -0.03 -0.12 -0.06 -0.04 1.46 1.21 1xdoA1 LYS 650 HD2 -0.03 0.24 0.11 -0.04 1.69 1.96 1xdoA1 LYS 650 HD3 0.03 0.17 0.01 -0.04 1.68 1.85 1xdoA1 LYS 650 HE2 -0.03 -0.03 -0.08 -0.04 2.99 2.81 1xdoA1 LYS 650 HE3 -0.04 -0.14 -0.00 -0.04 2.99 2.77 1xdoA1 ALA 651 H -0.04 -0.22 0.05 -0.55 8.40 7.66 1xdoA1 ALA 651 HA -0.14 0.16 0.48 -0.75 4.34 4.08 1xdoA1 ALA 651 HB3 -0.13 0.02 -0.02 -0.04 1.41 1.23 1xdoA1 ARG 652 H -0.19 0.37 0.40 -0.55 8.46 8.49 1xdoA1 ARG 652 HA -0.31 0.14 1.02 -0.75 4.34 4.43 1xdoA1 ARG 652 HB2 -0.25 0.03 0.12 -0.04 1.90 1.76 1xdoA1 ARG 652 HB3 -0.23 -0.02 -0.04 -0.04 1.80 1.47 1xdoA1 ARG 652 HG2 -0.73 0.11 -0.41 -0.04 1.67 0.60 1xdoA1 ARG 652 HG3 -0.76 0.04 -0.44 -0.04 1.67 0.47 1xdoA1 ARG 652 HD2 -0.39 -0.08 -0.00 -0.04 3.22 2.70 1xdoA1 ARG 652 HD3 -0.92 0.01 -0.03 -0.04 3.22 2.23 1xdoA1 TYR 653 H -0.05 0.72 0.20 -0.55 8.29 8.60 1xdoA1 TYR 653 HA -0.04 0.18 0.77 -0.75 4.56 4.72 1xdoA1 TYR 653 HB2 -0.03 -0.09 0.03 -0.04 3.06 2.92 1xdoA1 TYR 653 HB3 -0.02 0.01 -0.08 -0.04 2.98 2.85 1xdoA1 TYR 653 HD2 -0.00 0.01 -0.11 -0.04 7.15 7.00 1xdoA1 TYR 653 HE2 0.01 0.03 -0.07 -0.04 6.85 6.79 1xdoA1 ILE 654 H 0.14 0.53 0.34 -0.55 8.25 8.72 1xdoA1 ILE 654 HA 0.04 0.07 0.85 -0.75 4.18 4.39 1xdoA1 ILE 654 HB 0.05 0.01 0.12 -0.04 1.89 2.04 1xdoA1 ILE 654 HG23 0.04 -0.01 -0.06 -0.04 0.93 0.86 1xdoA1 ASP 655 H 0.03 0.11 0.20 -0.55 8.40 8.19 1xdoA1 ASP 655 HA 0.01 0.38 0.92 -0.75 4.63 5.18 1xdoA1 ASP 655 HB2 -0.01 0.02 0.14 -0.04 2.71 2.82 1xdoA1 ASP 655 HB3 -0.02 0.16 -0.11 -0.04 2.70 2.69 1xdoA1 LYS 656 H 0.00 0.32 0.16 -0.55 8.42 8.34 1xdoA1 LYS 656 HA 0.03 0.12 0.46 -0.75 4.32 4.18 1xdoA1 LYS 656 HB2 0.02 0.02 0.11 -0.04 1.87 1.97 1xdoA1 LYS 656 HB3 0.01 0.09 0.06 -0.04 1.79 1.91 1xdoA1 LYS 656 HG2 -0.01 0.09 0.01 -0.04 1.46 1.51 1xdoA1 LYS 656 HG3 -0.00 -0.06 -0.11 -0.04 1.46 1.24 1xdoA1 LYS 656 HD2 -0.01 0.00 -0.05 -0.04 1.69 1.60 1xdoA1 LYS 656 HD3 0.01 -0.02 -0.08 -0.04 1.68 1.54 1xdoA1 LYS 656 HE2 0.00 0.01 -0.01 -0.04 2.99 2.95 1xdoA1 LYS 656 HE3 -0.02 0.03 -0.02 -0.04 2.99 2.95 1xdoA1 GLU 657 H 0.01 -0.11 -0.74 -0.55 8.60 7.21 1xdoA1 GLU 657 HA 0.01 0.25 0.75 -0.75 4.29 4.54 1xdoA1 GLU 657 HB2 0.00 -0.11 -0.05 -0.04 2.09 1.89 1xdoA1 GLU 657 HB3 0.00 0.08 0.06 -0.04 1.99 2.09 1xdoA1 GLU 657 HG2 -0.00 0.05 -0.03 -0.04 2.34 2.32 1xdoA1 GLU 657 HG3 0.00 0.07 -0.14 -0.04 2.34 2.23 1xdoA1 LEU 658 H 0.02 0.39 -0.14 -0.55 8.37 8.09 1xdoA1 LEU 658 HA 0.01 0.01 0.33 -0.75 4.35 3.95 1xdoA1 LEU 658 HB2 0.02 0.16 -0.20 -0.04 1.64 1.58 1xdoA1 LEU 658 HB3 0.01 -0.01 0.15 -0.04 1.64 1.75 1xdoA1 LEU 658 HG 0.04 0.02 -0.28 -0.04 1.64 1.38 1xdoA1 LEU 658 HD13 0.05 -0.02 -0.16 -0.04 0.93 0.75 1xdoA1 LEU 658 HD23 0.04 0.03 0.03 -0.04 0.89 0.95 1xdoA1 SER 659 H 0.01 -0.10 -0.35 -0.55 8.46 7.48 1xdoA1 SER 659 HA -0.01 0.21 0.36 -0.75 4.49 4.30 1xdoA1 SER 659 HB2 0.01 0.07 0.01 -0.04 3.95 4.00 1xdoA1 SER 659 HB3 0.01 -0.04 -0.04 -0.04 3.93 3.81 1xdoA1 ASN 660 H -0.01 -0.01 -0.18 -0.55 8.53 7.78 1xdoA1 ASN 660 HA -0.08 0.13 0.30 -0.75 4.76 4.36 1xdoA1 ASN 660 HB2 -0.09 0.15 -0.26 -0.04 2.88 2.65 1xdoA1 ASN 660 HB3 -0.18 -0.01 0.20 -0.04 2.79 2.76 1xdoA1 ASN 660 HD21 -0.11 0.10 0.05 -0.04 7.03 7.03 1xdoA1 ASN 660 HD22 -0.09 0.01 -0.10 -0.04 7.74 7.52 1xdoA1 ARG 661 H 0.04 -0.10 -0.24 -0.55 8.46 7.60 1xdoA1 ARG 661 HA 0.05 0.14 0.46 -0.75 4.34 4.24 1xdoA1 ARG 661 HB2 0.24 -0.09 -0.04 -0.04 1.90 1.97 1xdoA1 ARG 661 HB3 0.15 0.09 0.01 -0.04 1.80 2.02 1xdoA1 ARG 661 HG2 0.05 0.10 -0.05 -0.04 1.67 1.73 1xdoA1 ARG 661 HG3 0.05 -0.15 -0.09 -0.04 1.67 1.44 1xdoA1 ARG 661 HD2 0.06 -0.01 -0.04 -0.04 3.22 3.19 1xdoA1 ARG 661 HD3 0.06 0.05 -0.02 -0.04 3.22 3.27 1xdoA1 TYR 662 H 0.23 0.10 0.13 -0.55 8.29 8.20 1xdoA1 TYR 662 HA -0.14 0.19 0.74 -0.75 4.56 4.60 1xdoA1 TYR 662 HB2 -0.06 -0.10 0.07 -0.04 3.06 2.93 1xdoA1 TYR 662 HB3 -0.09 0.13 -0.15 -0.04 2.98 2.82 1xdoA1 TYR 662 HD2 -0.08 -0.04 -0.10 -0.04 7.15 6.89 1xdoA1 TYR 662 HE2 -0.10 -0.01 0.04 -0.04 6.85 6.75 1xdoA1 VAL 663 H -0.26 0.51 0.03 -0.55 8.24 7.97 1xdoA1 VAL 663 HA -0.73 0.00 0.31 -0.75 4.13 2.96 1xdoA1 VAL 663 HB -0.20 -0.06 -0.01 -0.04 2.12 1.81 1xdoA1 VAL 663 HG13 -0.10 0.02 -0.20 -0.04 0.97 0.65 1xdoA1 VAL 663 HG23 -0.68 -0.03 -0.22 -0.04 0.95 -0.02 1xdoA1 PRO 664 HA 0.01 0.07 0.49 -0.51 4.44 4.49 1xdoA1 PRO 664 HB2 0.06 -0.04 -0.09 -0.04 2.28 2.17 1xdoA1 PRO 664 HB3 0.04 0.02 0.04 -0.04 2.02 2.08 1xdoA1 PRO 664 HG2 0.16 -0.04 0.05 -0.04 2.03 2.16 1xdoA1 PRO 664 HG3 0.14 0.12 0.08 -0.04 2.03 2.33 1xdoA1 PRO 664 HD2 0.16 0.03 0.18 -0.04 3.68 4.01 1xdoA1 PRO 664 HD3 0.16 0.08 0.23 -0.04 3.65 4.07 1xdoA1 ARG 665 H -0.01 0.15 0.15 -0.55 8.46 8.19 1xdoA1 ARG 665 HA 0.00 0.08 0.69 -0.75 4.34 4.35 1xdoA1 ARG 665 HB2 -0.00 0.12 -0.03 -0.04 1.90 1.95 1xdoA1 ARG 665 HB3 -0.01 0.05 0.15 -0.04 1.80 1.94 1xdoA1 ARG 665 HG2 -0.02 -0.08 0.18 -0.04 1.67 1.72 1xdoA1 ARG 665 HG3 -0.01 0.08 0.23 -0.04 1.67 1.93 1xdoA1 ARG 665 HD2 -0.02 -0.08 0.04 -0.04 3.22 3.12 1xdoA1 ARG 665 HD3 -0.01 0.14 -0.03 -0.04 3.22 3.28 1xdoA1 GLY 666 H 0.02 0.16 0.11 -0.55 8.43 8.17 1xdoA1 GLY 666 HA2 0.02 0.11 0.41 -0.51 4.01 4.03 1xdoA1 GLY 666 HA3 0.02 -0.05 0.40 -0.51 4.01 3.87 1xdoA1 ASN 667 H 0.01 0.11 0.11 -0.55 8.53 8.21 1xdoA1 ASN 667 HA 0.00 0.17 0.49 -0.75 4.76 4.66 1xdoA1 ASN 667 HB2 0.01 -0.04 0.09 -0.04 2.88 2.89 1xdoA1 ASN 667 HB3 0.01 0.01 0.15 -0.04 2.79 2.91 1xdoA1 ASN 667 HD21 0.00 0.00 0.01 -0.04 7.03 7.01 1xdoA1 ASN 667 HD22 0.01 -0.01 0.04 -0.04 7.74 7.73 1xdoA1 ARG 668 H 0.01 -0.14 -0.95 -0.55 8.46 6.83 1xdoA1 ARG 668 HA 0.01 0.07 0.50 -0.75 4.34 4.16 1xdoA1 ARG 668 HB2 0.01 0.06 0.06 -0.04 1.90 1.99 1xdoA1 ARG 668 HB3 0.01 -0.04 0.02 -0.04 1.80 1.76 1xdoA1 ARG 668 HG2 0.01 -0.25 -0.03 -0.04 1.67 1.36 1xdoA1 ARG 668 HG3 0.01 0.15 -0.11 -0.04 1.67 1.68 1xdoA1 ARG 668 HD2 0.02 0.03 0.00 -0.04 3.22 3.23 1xdoA1 ARG 668 HD3 0.03 -0.07 0.04 -0.04 3.22 3.17 1xdoA1 ARG 669 H 0.01 0.04 0.09 -0.55 8.46 8.05 1xdoA1 ARG 669 HA 0.00 0.10 0.42 -0.75 4.34 4.11 1xdoA1 ARG 669 HB2 0.01 -0.01 -0.02 -0.04 1.90 1.85 1xdoA1 ARG 669 HB3 0.01 0.03 -0.04 -0.04 1.80 1.76 1xdoA1 ARG 669 HG2 0.01 0.03 0.01 -0.04 1.67 1.68 1xdoA1 ARG 669 HG3 0.01 -0.03 0.05 -0.04 1.67 1.66 1xdoA1 ARG 669 HD2 0.01 -0.01 -0.02 -0.04 3.22 3.16 1xdoA1 ARG 669 HD3 0.01 0.01 -0.03 -0.04 3.22 3.17 1xdoA1 LYS 670 H 0.00 0.11 0.12 -0.55 8.42 8.10 1xdoA1 LYS 670 HA -0.01 0.17 0.63 -0.75 4.32 4.35 1xdoA1 LYS 670 HB2 -0.01 0.07 0.11 -0.04 1.87 1.99 1xdoA1 LYS 670 HB3 -0.00 -0.05 0.19 -0.04 1.79 1.89 1xdoA1 LYS 670 HG2 -0.01 -0.08 -0.34 -0.04 1.46 0.99 1xdoA1 LYS 670 HG3 -0.02 0.11 -0.02 -0.04 1.46 1.49 1xdoA1 LYS 670 HD2 -0.02 0.03 0.01 -0.04 1.69 1.67 1xdoA1 LYS 670 HD3 -0.01 -0.04 -0.01 -0.04 1.68 1.58 1xdoA1 LYS 670 HE2 -0.02 -0.06 -0.10 -0.04 2.99 2.77 1xdoA1 LYS 670 HE3 -0.03 0.05 -0.02 -0.04 2.99 2.95 1xdoA1 VAL 671 H -0.00 0.27 0.17 -0.55 8.24 8.13 1xdoA1 VAL 671 HA 0.01 0.20 0.93 -0.75 4.13 4.51 1xdoA1 VAL 671 HB 0.01 0.27 -0.00 -0.04 2.12 2.35 1xdoA1 VAL 671 HG13 0.02 -0.06 -0.22 -0.04 0.97 0.66 1xdoA1 VAL 671 HG23 0.02 0.02 -0.31 -0.04 0.95 0.63 1xdoA1 ARG 672 H 0.02 0.25 -0.02 -0.55 8.46 8.15 1xdoA1 ARG 672 HA -0.00 0.08 0.83 -0.75 4.34 4.49 1xdoA1 ARG 672 HB2 -0.01 0.14 -0.09 -0.04 1.90 1.90 1xdoA1 ARG 672 HB3 0.01 -0.02 0.17 -0.04 1.80 1.91 1xdoA1 ARG 672 HG2 -0.01 -0.15 -0.09 -0.04 1.67 1.38 1xdoA1 ARG 672 HG3 -0.02 0.04 0.01 -0.04 1.67 1.66 1xdoA1 ARG 672 HD2 -0.02 0.11 -0.03 -0.04 3.22 3.23 1xdoA1 ARG 672 HD3 -0.02 -0.02 -0.02 -0.04 3.22 3.13 1xdoA1 ALA 673 H 0.00 0.26 -0.06 -0.55 8.40 8.05 1xdoA1 ALA 673 HA 0.03 0.08 0.23 -0.75 4.34 3.93 1xdoA1 ALA 673 HB3 0.02 0.07 0.01 -0.04 1.41 1.46 1xdoA1 GLN 674 H 0.04 0.14 -0.14 -0.55 8.47 7.97 1xdoA1 GLN 674 HA 0.24 0.05 0.24 -0.75 4.36 4.13 1xdoA1 GLN 674 HB2 -0.04 0.01 -0.02 -0.04 2.15 2.06 1xdoA1 GLN 674 HB3 -0.06 0.05 0.06 -0.04 2.02 2.03 1xdoA1 GLN 674 HG2 0.12 0.01 -0.03 -0.04 2.40 2.46 1xdoA1 GLN 674 HG3 0.01 -0.02 -0.04 -0.04 2.39 2.31 1xdoA1 GLN 674 HE21 0.10 0.18 -0.26 -0.04 6.97 6.95 1xdoA1 GLN 674 HE22 0.12 -0.02 -0.15 -0.04 7.69 7.60 1xdoA1 LEU 675 H 0.06 0.68 -0.48 -0.55 8.37 8.08 1xdoA1 LEU 675 HA 0.15 0.18 0.88 -0.75 4.35 4.80 1xdoA1 LEU 675 HB2 0.03 0.02 0.12 -0.04 1.64 1.77 1xdoA1 LEU 675 HB3 0.06 -0.01 -0.03 -0.04 1.64 1.63 1xdoA1 LEU 675 HG -0.00 0.00 -0.03 -0.04 1.64 1.57 1xdoA1 LEU 675 HD13 -0.01 0.01 -0.00 -0.04 0.93 0.88 1xdoA1 LEU 675 HD23 0.03 0.00 0.05 -0.04 0.89 0.93 1xdoA1 ALA 676 H 0.07 0.37 0.12 -0.55 8.40 8.42 1xdoA1 ALA 676 HA 0.09 0.07 0.44 -0.75 4.34 4.18 1xdoA1 ALA 676 HB3 0.05 -0.01 0.01 -0.04 1.41 1.42 1xdoA1 ILE 677 H 0.06 0.93 -0.04 -0.55 8.25 8.65 1xdoA1 ILE 677 HA -0.05 0.01 0.27 -0.75 4.18 3.66 1xdoA1 ILE 677 HB -0.08 0.08 -0.12 -0.04 1.89 1.74 1xdoA1 ILE 677 HG23 -0.46 -0.01 -0.15 -0.04 0.93 0.27 1xdoA1 TYR 678 H 0.19 0.25 -0.62 -0.55 8.29 7.55 1xdoA1 TYR 678 HA -0.06 0.00 0.42 -0.75 4.56 4.17 1xdoA1 TYR 678 HB2 0.40 0.03 0.12 -0.04 3.06 3.57 1xdoA1 TYR 678 HB3 0.15 0.24 0.18 -0.04 2.98 3.51 1xdoA1 TYR 678 HD2 0.24 -0.01 -0.05 -0.04 7.15 7.28 1xdoA1 TYR 678 HE2 0.10 0.11 -0.01 -0.04 6.85 7.01 1xdoA1 ASP 679 H 0.17 0.38 -0.09 -0.55 8.40 8.31 1xdoA1 ASP 679 HA -0.04 0.04 0.41 -0.75 4.63 4.29 1xdoA1 ASP 679 HB2 0.09 0.08 0.14 -0.04 2.71 2.98 1xdoA1 ASP 679 HB3 0.05 -0.02 0.02 -0.04 2.70 2.71 1xdoA1 TYR 680 H 0.10 0.48 -0.29 -0.55 8.29 8.03 1xdoA1 TYR 680 HA -0.03 0.04 0.38 -0.75 4.56 4.19 1xdoA1 TYR 680 HB2 -0.04 -0.00 0.01 -0.04 3.06 2.99 1xdoA1 TYR 680 HB3 -0.09 0.12 0.13 -0.04 2.98 3.10 1xdoA1 TYR 680 HD2 -0.03 0.02 -0.16 -0.04 7.15 6.93 1xdoA1 TYR 680 HE2 -0.02 -0.01 -0.05 -0.04 6.85 6.73 1xdoA1 ILE 681 H -0.00 0.57 -0.04 -0.55 8.25 8.23 1xdoA1 ILE 681 HA 0.00 -0.01 0.43 -0.75 4.18 3.85 1xdoA1 ILE 681 HB -0.19 0.12 0.19 -0.04 1.89 1.97 1xdoA1 ILE 681 HG23 -0.26 -0.02 -0.15 -0.04 0.93 0.46 1xdoA1 LYS 682 H -0.30 0.86 0.00 -0.55 8.42 8.43 1xdoA1 LYS 682 HA -0.17 -0.03 0.31 -0.75 4.32 3.67 1xdoA1 LYS 682 HB2 -0.66 0.13 0.12 -0.04 1.87 1.42 1xdoA1 LYS 682 HB3 -0.18 0.06 0.10 -0.04 1.79 1.72 1xdoA1 LYS 682 HG2 -0.05 -0.03 -0.05 -0.04 1.46 1.30 1xdoA1 LYS 682 HG3 -0.07 -0.03 -0.02 -0.04 1.46 1.29 1xdoA1 LYS 682 HD2 -0.15 -0.02 0.03 -0.04 1.69 1.51 1xdoA1 LYS 682 HD3 -0.48 0.02 -0.00 -0.04 1.68 1.18 1xdoA1 LYS 682 HE2 0.06 -0.02 -0.01 -0.04 2.99 2.98 1xdoA1 LYS 682 HE3 0.16 0.01 0.00 -0.04 2.99 3.13 1xdoA1 SER 683 H -0.14 0.50 -0.46 -0.55 8.46 7.81 1xdoA1 SER 683 HA -0.06 0.01 0.49 -0.75 4.49 4.17 1xdoA1 SER 683 HB2 -0.10 -0.09 0.09 -0.04 3.95 3.82 1xdoA1 SER 683 HB3 -0.09 0.03 0.12 -0.04 3.93 3.96 1xdoA1 LEU 684 H -0.14 0.58 -0.19 -0.55 8.37 8.08 1xdoA1 LEU 684 HA -0.08 0.06 0.58 -0.75 4.35 4.16 1xdoA1 LEU 684 HB2 0.03 0.11 0.16 -0.04 1.64 1.90 1xdoA1 LEU 684 HB3 0.04 -0.13 0.11 -0.04 1.64 1.62 1xdoA1 LEU 684 HG -0.39 0.28 0.10 -0.04 1.64 1.58 1xdoA1 LEU 684 HD13 0.07 -0.05 0.01 -0.04 0.93 0.92 1xdoA1 LEU 684 HD23 -0.29 -0.03 -0.04 -0.04 0.89 0.49 1xdoA1 GLU 685 H 0.00 0.40 -0.34 -0.55 8.60 8.11 1xdoA1 GLU 685 HA 0.07 0.06 0.81 -0.75 4.29 4.47 1xdoA1 GLU 685 HB2 0.07 0.10 0.10 -0.04 2.09 2.31 1xdoA1 GLU 685 HB3 0.12 -0.10 0.24 -0.04 1.99 2.20 1xdoA1 GLU 685 HG2 0.14 0.19 -0.11 -0.04 2.34 2.52 1xdoA1 GLU 685 HG3 0.24 0.01 -0.08 -0.04 2.34 2.47 1xdoA1 GLN 686 H -0.00 0.29 -0.53 -0.55 8.47 7.67 1xdoA1 GLN 686 HA 0.01 0.08 0.63 -0.75 4.36 4.33 1xdoA1 GLN 686 HB2 -0.01 0.05 0.06 -0.04 2.15 2.20 1xdoA1 GLN 686 HB3 -0.00 -0.03 0.03 -0.04 2.02 1.98 1xdoA1 GLN 686 HG2 -0.03 0.08 0.13 -0.04 2.40 2.55 1xdoA1 GLN 686 HG3 -0.02 -0.07 0.06 -0.04 2.39 2.33 1xdoA1 GLN 686 HE21 0.01 -0.05 -0.03 -0.04 6.97 6.86 1xdoA1 GLN 686 HE22 -0.00 -0.04 -0.02 -0.04 7.69 7.59 1xdoA1 PRO 687 HA 0.00 -0.08 0.33 -0.51 4.44 4.18 1xdoA1 PRO 687 HB2 0.00 0.02 0.10 -0.04 2.28 2.36 1xdoA1 PRO 687 HB3 -0.00 -0.01 0.05 -0.04 2.02 2.01 1xdoA1 PRO 687 HG2 0.01 0.02 0.09 -0.04 2.03 2.11 1xdoA1 PRO 687 HG3 0.01 0.03 0.11 -0.04 2.03 2.14 1xdoA1 PRO 687 HD2 0.01 0.08 0.18 -0.04 3.68 3.91 1xdoA1 PRO 687 HD3 0.02 0.22 0.29 -0.04 3.65 4.14 1xdoA1 GLU 688 H -0.01 0.06 0.05 -0.55 8.60 8.17 1xdoA1 GLU 688 HA 0.00 0.18 0.25 -0.75 4.29 3.97 1xdoA1 GLU 688 HB2 -0.02 -0.04 0.07 -0.04 2.09 2.06 1xdoA1 GLU 688 HB3 0.01 0.01 0.07 -0.04 1.99 2.04 1xdoA1 GLU 688 HG2 0.06 -0.01 0.02 -0.04 2.34 2.37 1xdoA1 GLU 688 HG3 0.03 0.15 0.02 -0.04 2.34 2.50