============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 77 rings ring int. center anis. iso. TRP 10 1.040 0.117 -9.078 53.997 -99.200 -91.000 TRP6 10 1.020 0.277 -7.795 52.020 -99.200 -91.000 PHE 15 1.000 -10.780 -2.539 54.331 -99.200 -91.000 TYR 27 0.840 -13.286 20.835 54.102 -99.200 -91.000 TRP 43 1.040 -11.755 -18.042 51.203 -99.200 -91.000 TRP6 43 1.020 -13.299 -16.361 50.583 -99.200 -91.000 TRP 46 1.040 -3.150 -23.163 52.526 -99.200 -91.000 TRP6 46 1.020 -2.241 -22.571 50.425 -99.200 -91.000 TRP 64 1.040 -19.670 -11.587 50.095 -99.200 -91.000 TRP6 64 1.020 -18.760 -13.745 49.751 -99.200 -91.000 PHE 77 1.000 -17.176 -7.670 53.917 -99.200 -91.000 TYR 85 0.840 -17.467 -4.009 62.575 -99.200 -91.000 HIS 114 0.900 -11.573 5.200 63.554 -99.200 -91.000 TYR 129 0.840 -11.198 20.423 90.656 -99.200 -91.000 TYR 140 0.840 -13.241 29.529 72.557 -99.200 -91.000 PHE 141 1.000 -6.089 21.818 70.716 -99.200 -91.000 TYR 147 0.840 1.852 23.512 63.194 -99.200 -91.000 PHE 151 1.000 -2.128 22.166 76.024 -99.200 -91.000 HIS 163 0.900 -20.487 23.041 76.982 -99.200 -91.000 TYR 166 0.840 -9.884 22.582 65.830 -99.200 -91.000 PHE 168 1.000 -10.888 31.255 67.166 -99.200 -91.000 PHE 188 1.000 -5.675 36.410 51.548 -99.200 -91.000 PHE 201 1.000 -18.992 35.592 51.727 -99.200 -91.000 HIS 206 0.900 -6.206 29.768 58.724 -99.200 -91.000 PHE 209 1.000 1.466 18.219 58.884 -99.200 -91.000 TRP 222 1.040 2.116 3.026 57.071 -99.200 -91.000 TRP6 222 1.020 1.265 3.107 54.866 -99.200 -91.000 TYR 226 0.840 -11.229 9.381 59.860 -99.200 -91.000 PHE 230 1.000 -11.057 18.508 62.432 -99.200 -91.000 HIS 240 0.900 -12.903 12.492 79.165 -99.200 -91.000 TRP 252 1.040 -8.182 40.792 66.091 -99.200 -91.000 TRP6 252 1.020 -9.584 42.452 67.026 -99.200 -91.000 PHE 258 1.000 -19.011 34.972 61.374 -99.200 -91.000 PHE 259 1.000 -17.830 42.881 60.399 -99.200 -91.000 PHE 260 1.000 -18.007 41.157 52.709 -99.200 -91.000 PHE 270 1.000 -21.330 30.470 58.286 -99.200 -91.000 PHE 277 1.000 -16.432 21.401 59.932 -99.200 -91.000 TRP 281 1.040 -14.925 17.349 59.347 -99.200 -91.000 TRP6 281 1.020 -13.265 15.751 58.813 -99.200 -91.000 PHE 283 1.000 -14.148 15.771 65.570 -99.200 -91.000 PHE 284 1.000 -15.587 19.616 65.213 -99.200 -91.000 TRP 291 1.040 -19.684 39.344 63.187 -99.200 -91.000 TRP6 291 1.020 -21.858 39.597 62.290 -99.200 -91.000 PHE 293 1.000 -15.006 42.513 69.357 -99.200 -91.000 TYR 312 0.840 -25.060 37.322 67.188 -99.200 -91.000 TYR 334 0.840 -26.409 17.655 65.755 -99.200 -91.000 TYR 352 0.840 -25.753 39.619 72.332 -99.200 -91.000 HIS 361 0.900 -24.438 26.394 77.374 -99.200 -91.000 PHE 363 1.000 -19.193 29.176 75.398 -99.200 -91.000 TYR 367 0.840 -11.512 36.368 76.989 -99.200 -91.000 PHE 369 1.000 -13.440 43.309 80.362 -99.200 -91.000 TYR 370 0.840 -8.610 49.074 80.683 -99.200 -91.000 PHE 373 1.000 -6.143 46.306 73.742 -99.200 -91.000 HIS 380 0.900 -7.047 45.529 87.835 -99.200 -91.000 TRP 389 1.040 -7.131 52.831 89.189 -99.200 -91.000 TRP6 389 1.020 -6.464 50.710 89.998 -99.200 -91.000 TYR 395 0.840 -14.796 47.774 76.836 -99.200 -91.000 TYR 421 0.840 -5.434 35.970 77.680 -99.200 -91.000 TRP 425 1.040 -0.166 48.310 78.593 -99.200 -91.000 TRP6 425 1.020 -1.545 47.487 80.331 -99.200 -91.000 TYR 431 0.840 4.211 54.271 88.607 -99.200 -91.000 PHE 437 1.000 -3.269 48.010 86.523 -99.200 -91.000 TRP 449 1.040 3.656 31.146 73.220 -99.200 -91.000 TRP6 449 1.020 5.262 29.454 72.840 -99.200 -91.000 TYR 456 0.840 -1.613 31.287 86.114 -99.200 -91.000 PHE 463 1.000 7.206 37.226 83.600 -99.200 -91.000 TRP 468 1.040 8.982 40.040 87.589 -99.200 -91.000 TRP6 468 1.020 7.735 41.197 85.945 -99.200 -91.000 TYR 470 0.840 0.288 38.303 93.473 -99.200 -91.000 TYR 472 0.840 -7.170 39.160 94.247 -99.200 -91.000 TYR 480 0.840 -1.553 45.587 90.280 -99.200 -91.000 PHE 482 1.000 5.326 48.852 87.907 -99.200 -91.000 PHE 492 1.000 -1.442 37.634 86.775 -99.200 -91.000 TYR 504 0.840 -20.919 38.291 88.671 -99.200 -91.000 PHE 514 1.000 -15.540 32.097 77.486 -99.200 -91.000 TRP 516 1.040 -7.664 33.048 74.089 -99.200 -91.000 TRP6 516 1.020 -8.343 31.966 72.097 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x6lA1 ALA 24 HA -0.00 -0.06 0.13 -0.75 4.34 3.66 1x6lA1 ALA 24 HB3 0.00 -0.03 0.03 -0.04 1.41 1.37 1x6lA1 ALA 25 H -0.00 0.05 -0.01 -0.55 8.40 7.89 1x6lA1 ALA 25 HA -0.01 -0.07 0.22 -0.75 4.34 3.73 1x6lA1 ALA 25 HB3 -0.01 0.02 -0.19 -0.04 1.41 1.19 1x6lA1 PRO 26 HA 0.00 -0.04 0.42 -0.51 4.44 4.31 1x6lA1 PRO 26 HB2 -0.02 0.16 -0.09 -0.04 2.28 2.29 1x6lA1 PRO 26 HB3 -0.00 0.05 -0.20 -0.04 2.02 1.82 1x6lA1 PRO 26 HG2 -0.02 -0.05 -0.55 -0.04 2.03 1.37 1x6lA1 PRO 26 HG3 -0.01 -0.12 -0.17 -0.04 2.03 1.69 1x6lA1 PRO 26 HD2 -0.02 0.17 0.06 -0.04 3.68 3.86 1x6lA1 PRO 26 HD3 -0.01 -0.02 0.12 -0.04 3.65 3.70 1x6lA1 GLY 27 H 0.01 0.57 0.15 -0.55 8.43 8.62 1x6lA1 GLY 27 HA2 0.02 0.03 0.49 -0.51 4.01 4.04 1x6lA1 GLY 27 HA3 0.02 0.14 0.35 -0.51 4.01 4.02 1x6lA1 LYS 28 H 0.04 0.10 0.13 -0.55 8.42 8.13 1x6lA1 LYS 28 HA 0.00 0.23 0.59 -0.75 4.32 4.39 1x6lA1 LYS 28 HB2 0.02 -0.02 0.04 -0.04 1.87 1.87 1x6lA1 LYS 28 HB3 0.05 -0.09 0.16 -0.04 1.79 1.87 1x6lA1 LYS 28 HG2 0.04 0.07 -0.14 -0.04 1.46 1.39 1x6lA1 LYS 28 HG3 0.01 0.15 -0.19 -0.04 1.46 1.38 1x6lA1 LYS 28 HD2 0.02 -0.02 -0.01 -0.04 1.69 1.65 1x6lA1 LYS 28 HD3 0.04 -0.08 0.01 -0.04 1.68 1.60 1x6lA1 LYS 28 HE2 0.04 -0.12 0.04 -0.04 2.99 2.90 1x6lA1 LYS 28 HE3 0.02 0.30 0.03 -0.04 2.99 3.29 1x6lA1 PRO 29 HA 0.06 0.10 0.58 -0.51 4.44 4.67 1x6lA1 PRO 29 HB2 0.04 -0.05 -0.12 -0.04 2.28 2.11 1x6lA1 PRO 29 HB3 -0.01 0.05 -0.10 -0.04 2.02 1.92 1x6lA1 PRO 29 HG2 -0.08 -0.06 0.02 -0.04 2.03 1.87 1x6lA1 PRO 29 HG3 -0.23 0.00 -0.13 -0.04 2.03 1.63 1x6lA1 PRO 29 HD2 -0.04 0.09 0.12 -0.04 3.68 3.82 1x6lA1 PRO 29 HD3 -0.05 0.33 0.17 -0.04 3.65 4.05 1x6lA1 THR 30 H 0.15 0.80 0.42 -0.55 8.28 9.10 1x6lA1 THR 30 HA 0.14 0.12 0.99 -0.75 4.39 4.88 1x6lA1 THR 30 HB 0.36 -0.04 0.16 -0.04 4.32 4.76 1x6lA1 THR 30 HG23 0.22 0.03 -0.06 -0.04 1.22 1.36 1x6lA1 ILE 31 H 0.13 0.15 0.16 -0.55 8.25 8.15 1x6lA1 ILE 31 HA 0.23 0.12 0.67 -0.75 4.18 4.44 1x6lA1 ILE 31 HB 0.11 -0.03 0.12 -0.04 1.89 2.04 1x6lA1 ILE 31 HG12 0.12 0.00 -0.01 -0.04 1.49 1.56 1x6lA1 ILE 31 HG13 0.09 -0.07 0.07 -0.04 1.21 1.26 1x6lA1 ILE 31 HG23 0.11 0.05 -0.07 -0.04 0.93 0.97 1x6lA1 ILE 31 HD13 0.06 -0.00 -0.01 -0.04 0.88 0.88 1x6lA1 ALA 32 H 0.16 0.53 0.23 -0.55 8.40 8.77 1x6lA1 ALA 32 HA 0.21 0.05 0.56 -0.75 4.34 4.40 1x6lA1 ALA 32 HB3 0.12 -0.02 -0.06 -0.04 1.41 1.41 1x6lA1 TRP 33 H 0.35 0.04 0.14 -0.55 7.97 7.95 1x6lA1 TRP 33 HA 0.05 0.07 0.41 -0.75 4.62 4.40 1x6lA1 TRP 33 HB2 0.05 0.01 0.13 -0.04 3.23 3.37 1x6lA1 TRP 33 HB3 0.04 -0.04 0.10 -0.04 3.23 3.29 1x6lA1 TRP 33 HD1 0.04 0.02 0.04 -0.04 7.22 7.28 1x6lA1 TRP 33 HE1 0.04 -0.01 -0.02 -0.04 10.20 10.17 1x6lA1 TRP 33 HE3 0.03 -0.00 -0.21 -0.04 7.59 7.37 1x6lA1 TRP 33 HZ2 0.05 -0.00 -0.04 -0.04 7.44 7.40 1x6lA1 TRP 33 HZ3 0.02 -0.00 -0.06 -0.04 7.13 7.05 1x6lA1 TRP 33 HH2 0.03 -0.00 -0.03 -0.04 7.19 7.15 1x6lA1 GLY 34 H -1.00 0.23 0.21 -0.55 8.43 7.32 1x6lA1 GLY 34 HA2 -1.31 -0.05 0.34 -0.51 4.01 2.48 1x6lA1 GLY 34 HA3 -0.42 0.17 0.45 -0.51 4.01 3.70 1x6lA1 ASN 35 H -0.45 0.10 0.16 -0.55 8.53 7.79 1x6lA1 ASN 35 HA -0.35 -0.02 0.52 -0.75 4.76 4.16 1x6lA1 ASN 35 HB2 -0.26 -0.01 0.17 -0.04 2.88 2.74 1x6lA1 ASN 35 HB3 -0.27 0.03 0.18 -0.04 2.79 2.69 1x6lA1 ASN 35 HD21 -0.77 0.58 0.13 -0.04 7.03 6.94 1x6lA1 ASN 35 HD22 -0.48 -0.04 -0.00 -0.04 7.74 7.18 1x6lA1 THR 36 H -0.29 0.04 0.28 -0.55 8.28 7.77 1x6lA1 THR 36 HA -0.05 0.26 0.95 -0.75 4.39 4.80 1x6lA1 THR 36 HB -0.00 0.05 0.37 -0.04 4.32 4.70 1x6lA1 THR 36 HG23 -0.06 0.05 -0.04 -0.04 1.22 1.14 1x6lA1 LYS 37 H -0.57 0.03 0.12 -0.55 8.42 7.45 1x6lA1 LYS 37 HA -0.27 0.19 1.09 -0.75 4.32 4.58 1x6lA1 LYS 37 HB2 -0.39 -0.02 0.19 -0.04 1.87 1.61 1x6lA1 LYS 37 HB3 -0.29 0.09 0.09 -0.04 1.79 1.65 1x6lA1 LYS 37 HG2 -0.17 0.07 -0.02 -0.04 1.46 1.30 1x6lA1 LYS 37 HG3 -0.23 -0.17 -0.02 -0.04 1.46 0.99 1x6lA1 LYS 37 HD2 -0.18 -0.03 -0.02 -0.04 1.69 1.42 1x6lA1 LYS 37 HD3 -0.32 -0.02 -0.01 -0.04 1.68 1.30 1x6lA1 LYS 37 HE2 -0.26 0.15 -0.08 -0.04 2.99 2.76 1x6lA1 LYS 37 HE3 -0.15 0.03 -0.03 -0.04 2.99 2.80 1x6lA1 PHE 38 H -0.08 0.90 0.49 -0.55 8.34 9.10 1x6lA1 PHE 38 HA -0.14 0.16 0.87 -0.75 4.62 4.76 1x6lA1 PHE 38 HB2 -0.10 -0.00 -0.05 -0.04 3.15 2.95 1x6lA1 PHE 38 HB3 -0.12 -0.05 0.01 -0.04 3.06 2.85 1x6lA1 PHE 38 HD2 -0.11 0.04 -0.11 -0.04 7.28 7.06 1x6lA1 PHE 38 HE2 -0.13 0.02 -0.03 -0.04 7.38 7.20 1x6lA1 PHE 38 HZ -0.15 0.22 0.05 -0.04 7.32 7.40 1x6lA1 ALA 39 H 0.06 0.26 0.17 -0.55 8.40 8.33 1x6lA1 ALA 39 HA -0.06 0.07 0.89 -0.75 4.34 4.49 1x6lA1 ALA 39 HB3 -0.12 0.05 -0.11 -0.04 1.41 1.19 1x6lA1 ILE 40 H 0.01 0.74 0.26 -0.55 8.25 8.71 1x6lA1 ILE 40 HA -0.01 0.02 0.33 -0.75 4.18 3.76 1x6lA1 ILE 40 HB 0.02 -0.05 0.17 -0.04 1.89 1.98 1x6lA1 ILE 40 HG12 0.00 -0.09 -0.04 -0.04 1.49 1.32 1x6lA1 ILE 40 HG13 0.02 -0.02 -0.12 -0.04 1.21 1.05 1x6lA1 ILE 40 HG23 -0.01 -0.01 -0.19 -0.04 0.93 0.68 1x6lA1 ILE 40 HD13 0.04 0.02 -0.38 -0.04 0.88 0.53 1x6lA1 VAL 41 H 0.08 0.11 0.02 -0.55 8.24 7.90 1x6lA1 VAL 41 HA -0.05 0.20 0.98 -0.75 4.13 4.50 1x6lA1 VAL 41 HB 0.02 -0.15 0.14 -0.04 2.12 2.09 1x6lA1 VAL 41 HG13 -0.29 0.03 -0.20 -0.04 0.97 0.47 1x6lA1 VAL 41 HG23 -0.13 0.02 0.05 -0.04 0.95 0.85 1x6lA1 GLU 42 H -0.02 0.60 0.21 -0.55 8.60 8.84 1x6lA1 GLU 42 HA 0.03 0.09 0.71 -0.75 4.29 4.37 1x6lA1 GLU 42 HB2 -0.01 -0.01 0.07 -0.04 2.09 2.09 1x6lA1 GLU 42 HB3 -0.01 -0.01 -0.00 -0.04 1.99 1.93 1x6lA1 GLU 42 HG2 -0.02 -0.00 -0.11 -0.04 2.34 2.17 1x6lA1 GLU 42 HG3 -0.02 0.08 -0.08 -0.04 2.34 2.29 1x6lA1 VAL 43 H 0.05 0.21 0.17 -0.55 8.24 8.12 1x6lA1 VAL 43 HA 0.09 0.37 1.06 -0.75 4.13 4.90 1x6lA1 VAL 43 HB 0.21 0.12 0.09 -0.04 2.12 2.50 1x6lA1 VAL 43 HG13 0.18 -0.01 -0.22 -0.04 0.97 0.88 1x6lA1 VAL 43 HG23 0.42 -0.03 -0.28 -0.04 0.95 1.03 1x6lA1 ASP 44 H 0.05 0.63 0.22 -0.55 8.40 8.76 1x6lA1 ASP 44 HA 0.04 0.05 0.68 -0.75 4.63 4.64 1x6lA1 ASP 44 HB2 0.03 0.13 0.13 -0.04 2.71 2.95 1x6lA1 ASP 44 HB3 0.04 0.02 0.26 -0.04 2.70 2.98 1x6lA1 GLN 45 H 0.05 0.25 0.20 -0.55 8.47 8.42 1x6lA1 GLN 45 HA 0.08 0.13 0.35 -0.75 4.36 4.17 1x6lA1 GLN 45 HB2 0.07 -0.06 0.12 -0.04 2.15 2.24 1x6lA1 GLN 45 HB3 0.09 -0.01 0.11 -0.04 2.02 2.16 1x6lA1 GLN 45 HG2 0.02 0.08 0.06 -0.04 2.40 2.52 1x6lA1 GLN 45 HG3 0.01 0.08 0.04 -0.04 2.39 2.48 1x6lA1 GLN 45 HE21 0.05 0.17 0.10 -0.04 6.97 7.25 1x6lA1 GLN 45 HE22 0.06 0.27 0.05 -0.04 7.69 8.02 1x6lA1 ALA 46 H 0.07 -0.04 -0.49 -0.55 8.40 7.40 1x6lA1 ALA 46 HA 0.09 0.22 0.85 -0.75 4.34 4.75 1x6lA1 ALA 46 HB3 0.06 -0.01 -0.01 -0.04 1.41 1.41 1x6lA1 ALA 47 H 0.07 0.31 -0.19 -0.55 8.40 8.04 1x6lA1 ALA 47 HA 0.05 -0.01 0.44 -0.75 4.34 4.07 1x6lA1 ALA 47 HB3 0.05 0.03 -0.07 -0.04 1.41 1.38 1x6lA1 THR 48 H 0.05 -0.01 0.19 -0.55 8.28 7.97 1x6lA1 THR 48 HA 0.08 0.19 0.85 -0.75 4.39 4.75 1x6lA1 THR 48 HB 0.05 -0.04 0.01 -0.04 4.32 4.30 1x6lA1 THR 48 HG23 0.04 0.02 -0.08 -0.04 1.22 1.16 1x6lA1 ALA 49 H 0.06 -0.08 0.14 -0.55 8.40 7.98 1x6lA1 ALA 49 HA 0.09 0.33 0.92 -0.75 4.34 4.92 1x6lA1 ALA 49 HB3 0.05 0.02 0.13 -0.04 1.41 1.58 1x6lA1 TYR 50 H 0.22 0.86 0.42 -0.55 8.29 9.24 1x6lA1 TYR 50 HA 0.11 0.03 0.38 -0.75 4.56 4.34 1x6lA1 TYR 50 HB2 0.10 -0.02 0.21 -0.04 3.06 3.31 1x6lA1 TYR 50 HB3 0.08 0.04 0.15 -0.04 2.98 3.21 1x6lA1 TYR 50 HD2 0.15 -0.01 -0.05 -0.04 7.15 7.21 1x6lA1 TYR 50 HE2 0.37 0.02 -0.08 -0.04 6.85 7.12 1x6lA1 ASN 51 H 0.13 0.18 -0.13 -0.55 8.53 8.16 1x6lA1 ASN 51 HA -0.01 0.12 0.40 -0.75 4.76 4.51 1x6lA1 ASN 51 HB2 0.05 0.03 -0.01 -0.04 2.88 2.91 1x6lA1 ASN 51 HB3 0.03 0.02 0.03 -0.04 2.79 2.82 1x6lA1 ASN 51 HD21 0.06 -0.08 -0.18 -0.04 7.03 6.79 1x6lA1 ASN 51 HD22 0.04 0.06 -0.20 -0.04 7.74 7.61 1x6lA1 ASN 52 H 0.02 0.24 -0.49 -0.55 8.53 7.75 1x6lA1 ASN 52 HA -0.01 0.21 0.78 -0.75 4.76 4.99 1x6lA1 ASN 52 HB2 0.03 -0.05 0.06 -0.04 2.88 2.87 1x6lA1 ASN 52 HB3 0.02 -0.03 0.09 -0.04 2.79 2.83 1x6lA1 ASN 52 HD21 0.02 0.02 -0.04 -0.04 7.03 6.99 1x6lA1 ASN 52 HD22 0.03 -0.09 0.02 -0.04 7.74 7.65 1x6lA1 LEU 53 H -0.05 0.28 -0.18 -0.55 8.37 7.88 1x6lA1 LEU 53 HA 0.03 0.00 0.50 -0.75 4.35 4.14 1x6lA1 LEU 53 HB2 0.06 0.01 -0.09 -0.04 1.64 1.58 1x6lA1 LEU 53 HB3 -0.12 0.13 0.15 -0.04 1.64 1.76 1x6lA1 LEU 53 HG 0.15 0.01 -0.21 -0.04 1.64 1.55 1x6lA1 LEU 53 HD13 0.10 0.02 -0.08 -0.04 0.93 0.93 1x6lA1 LEU 53 HD23 0.20 -0.03 -0.10 -0.04 0.89 0.92 1x6lA1 VAL 54 H -0.16 0.31 -0.06 -0.55 8.24 7.78 1x6lA1 VAL 54 HA -0.02 0.33 0.99 -0.75 4.13 4.68 1x6lA1 VAL 54 HB -0.26 0.02 -0.08 -0.04 2.12 1.75 1x6lA1 VAL 54 HG13 0.29 -0.03 -0.29 -0.04 0.97 0.90 1x6lA1 VAL 54 HG23 -0.31 -0.01 -0.08 -0.04 0.95 0.51 1x6lA1 LYS 55 H -0.08 0.68 0.20 -0.55 8.42 8.67 1x6lA1 LYS 55 HA -0.09 0.13 0.84 -0.75 4.32 4.44 1x6lA1 LYS 55 HB2 -0.04 0.05 -0.15 -0.04 1.87 1.68 1x6lA1 LYS 55 HB3 -0.04 -0.07 0.07 -0.04 1.79 1.71 1x6lA1 LYS 55 HG2 -0.05 0.07 -0.34 -0.04 1.46 1.11 1x6lA1 LYS 55 HG3 -0.04 0.02 -0.00 -0.04 1.46 1.39 1x6lA1 LYS 55 HD2 -0.02 -0.01 -0.05 -0.04 1.69 1.56 1x6lA1 LYS 55 HD3 -0.03 -0.04 -0.06 -0.04 1.68 1.51 1x6lA1 LYS 55 HE2 -0.03 0.04 -0.09 -0.04 2.99 2.87 1x6lA1 LYS 55 HE3 -0.02 -0.00 -0.03 -0.04 2.99 2.89 1x6lA1 VAL 56 H -0.11 0.17 0.12 -0.55 8.24 7.86 1x6lA1 VAL 56 HA -0.12 0.07 0.86 -0.75 4.13 4.19 1x6lA1 VAL 56 HB -0.11 -0.04 0.12 -0.04 2.12 2.05 1x6lA1 VAL 56 HG13 -0.10 0.02 -0.12 -0.04 0.97 0.73 1x6lA1 VAL 56 HG23 -0.25 0.00 -0.03 -0.04 0.95 0.63 1x6lA1 LYS 57 H -0.06 0.46 0.38 -0.55 8.42 8.66 1x6lA1 LYS 57 HA -0.04 0.10 0.89 -0.75 4.32 4.51 1x6lA1 LYS 57 HB2 -0.03 0.28 0.19 -0.04 1.87 2.27 1x6lA1 LYS 57 HB3 -0.03 -0.09 0.21 -0.04 1.79 1.84 1x6lA1 LYS 57 HG2 -0.03 -0.05 -0.03 -0.04 1.46 1.31 1x6lA1 LYS 57 HG3 -0.04 -0.04 -0.27 -0.04 1.46 1.07 1x6lA1 LYS 57 HD2 -0.02 -0.08 -0.01 -0.04 1.69 1.54 1x6lA1 LYS 57 HD3 -0.02 0.12 0.01 -0.04 1.68 1.75 1x6lA1 LYS 57 HE2 -0.03 0.24 0.16 -0.04 2.99 3.31 1x6lA1 LYS 57 HE3 -0.03 -0.06 0.06 -0.04 2.99 2.92 1x6lA1 ASN 58 H -0.03 0.11 0.19 -0.55 8.53 8.26 1x6lA1 ASN 58 HA -0.02 0.17 0.60 -0.75 4.76 4.75 1x6lA1 ASN 58 HB2 -0.01 0.02 0.12 -0.04 2.88 2.96 1x6lA1 ASN 58 HB3 -0.02 0.01 0.10 -0.04 2.79 2.84 1x6lA1 ASN 58 HD21 -0.01 -0.01 0.03 -0.04 7.03 6.99 1x6lA1 ASN 58 HD22 -0.02 0.02 0.05 -0.04 7.74 7.75 1x6lA1 ALA 59 H -0.03 0.16 -0.07 -0.55 8.40 7.91 1x6lA1 ALA 59 HA -0.01 0.15 0.44 -0.75 4.34 4.16 1x6lA1 ALA 59 HB3 -0.02 0.01 -0.26 -0.04 1.41 1.10 1x6lA1 ALA 60 H -0.04 0.64 0.20 -0.55 8.40 8.65 1x6lA1 ALA 60 HA -0.05 0.20 0.66 -0.75 4.34 4.39 1x6lA1 ALA 60 HB3 -0.04 -0.02 -0.20 -0.04 1.41 1.11 1x6lA1 ASP 61 H -0.10 0.18 0.15 -0.55 8.40 8.09 1x6lA1 ASP 61 HA -0.23 0.19 0.78 -0.75 4.63 4.61 1x6lA1 ASP 61 HB2 -0.09 -0.03 0.21 -0.04 2.71 2.75 1x6lA1 ASP 61 HB3 -0.15 0.02 0.00 -0.04 2.70 2.54 1x6lA1 VAL 62 H -0.65 0.65 0.32 -0.55 8.24 8.01 1x6lA1 VAL 62 HA -1.69 0.12 0.74 -0.75 4.13 2.55 1x6lA1 VAL 62 HB -1.58 0.02 -0.08 -0.04 2.12 0.43 1x6lA1 VAL 62 HG13 -0.87 0.00 -0.18 -0.04 0.97 -0.11 1x6lA1 VAL 62 HG23 -0.75 0.00 -0.23 -0.04 0.95 -0.08 1x6lA1 SER 63 H -0.62 0.28 0.18 -0.55 8.46 7.75 1x6lA1 SER 63 HA -0.31 0.31 1.02 -0.75 4.49 4.76 1x6lA1 SER 63 HB2 -0.17 0.00 -0.14 -0.04 3.95 3.60 1x6lA1 SER 63 HB3 -0.06 -0.02 0.04 -0.04 3.93 3.85 1x6lA1 VAL 64 H -0.08 0.64 0.33 -0.55 8.24 8.58 1x6lA1 VAL 64 HA 0.04 0.19 0.80 -0.75 4.13 4.40 1x6lA1 VAL 64 HB 0.15 -0.06 -0.05 -0.04 2.12 2.11 1x6lA1 VAL 64 HG13 0.17 0.01 -0.13 -0.04 0.97 0.98 1x6lA1 VAL 64 HG23 0.12 0.00 -0.31 -0.04 0.95 0.72 1x6lA1 SER 65 H 0.07 0.28 0.21 -0.55 8.46 8.47 1x6lA1 SER 65 HA -0.24 0.29 1.12 -0.75 4.49 4.90 1x6lA1 SER 65 HB2 -0.03 0.00 0.04 -0.04 3.95 3.92 1x6lA1 SER 65 HB3 -0.19 0.03 0.13 -0.04 3.93 3.86 1x6lA1 TRP 66 H -0.66 0.55 0.41 -0.55 7.97 7.72 1x6lA1 TRP 66 HA 0.01 0.13 0.87 -0.75 4.62 4.88 1x6lA1 TRP 66 HB2 -0.02 0.01 -0.09 -0.04 3.23 3.09 1x6lA1 TRP 66 HB3 -0.02 0.01 -0.33 -0.04 3.23 2.86 1x6lA1 TRP 66 HD1 -0.07 0.07 -0.42 -0.04 7.22 6.76 1x6lA1 TRP 66 HE1 -0.02 0.11 -0.34 -0.04 10.20 9.91 1x6lA1 TRP 66 HE3 -0.09 -0.04 -0.52 -0.04 7.59 6.90 1x6lA1 TRP 66 HZ2 0.08 0.06 -0.21 -0.04 7.44 7.33 1x6lA1 TRP 66 HZ3 -0.37 0.02 -0.37 -0.04 7.13 6.37 1x6lA1 TRP 66 HH2 -0.15 0.06 -0.37 -0.04 7.19 6.70 1x6lA1 ASN 67 H 0.20 0.66 0.39 -0.55 8.53 9.24 1x6lA1 ASN 67 HA -0.26 0.18 0.92 -0.75 4.76 4.84 1x6lA1 ASN 67 HB2 0.04 0.01 0.03 -0.04 2.88 2.91 1x6lA1 ASN 67 HB3 -1.01 0.00 -0.01 -0.04 2.79 1.73 1x6lA1 ASN 67 HD21 0.11 -0.01 -0.12 -0.04 7.03 6.96 1x6lA1 ASN 67 HD22 0.24 0.04 -0.13 -0.04 7.74 7.84 1x6lA1 LEU 68 H -0.50 0.37 0.17 -0.55 8.37 7.87 1x6lA1 LEU 68 HA -0.15 0.12 0.90 -0.75 4.35 4.46 1x6lA1 LEU 68 HB2 0.02 0.03 -0.16 -0.04 1.64 1.49 1x6lA1 LEU 68 HB3 -0.08 0.01 0.11 -0.04 1.64 1.63 1x6lA1 LEU 68 HG -0.01 -0.09 -0.48 -0.04 1.64 1.01 1x6lA1 LEU 68 HD13 0.03 0.00 -0.40 -0.04 0.93 0.53 1x6lA1 LEU 68 HD23 0.01 -0.02 -0.49 -0.04 0.89 0.36 1x6lA1 TRP 69 H 0.09 0.19 0.10 -0.55 7.97 7.81 1x6lA1 TRP 69 HA 0.04 0.22 0.92 -0.75 4.62 5.05 1x6lA1 TRP 69 HB2 0.03 0.03 0.00 -0.04 3.23 3.25 1x6lA1 TRP 69 HB3 0.03 -0.00 0.11 -0.04 3.23 3.33 1x6lA1 TRP 69 HD1 0.05 0.07 -0.03 -0.04 7.22 7.26 1x6lA1 TRP 69 HE1 0.06 0.04 -0.10 -0.04 10.20 10.16 1x6lA1 TRP 69 HE3 0.02 0.01 -0.01 -0.04 7.59 7.58 1x6lA1 TRP 69 HZ2 0.04 0.01 -0.07 -0.04 7.44 7.38 1x6lA1 TRP 69 HZ3 0.01 -0.01 -0.03 -0.04 7.13 7.07 1x6lA1 TRP 69 HH2 0.02 -0.01 -0.04 -0.04 7.19 7.12 1x6lA1 ASN 70 H 0.12 0.15 -0.03 -0.55 8.53 8.22 1x6lA1 ASN 70 HA 0.10 0.12 0.73 -0.75 4.76 4.96 1x6lA1 ASN 70 HB2 0.11 -0.01 0.08 -0.04 2.88 3.01 1x6lA1 ASN 70 HB3 0.08 0.01 0.00 -0.04 2.79 2.83 1x6lA1 ASN 70 HD21 0.08 -0.02 -0.00 -0.04 7.03 7.05 1x6lA1 ASN 70 HD22 0.07 -0.03 0.03 -0.04 7.74 7.76 1x6lA1 GLY 71 H 0.05 0.12 0.05 -0.55 8.43 8.11 1x6lA1 GLY 71 HA2 0.03 0.03 0.31 -0.51 4.01 3.86 1x6lA1 GLY 71 HA3 0.03 0.19 0.77 -0.51 4.01 4.49 1x6lA1 ASP 72 H 0.02 0.20 0.13 -0.55 8.40 8.19 1x6lA1 ASP 72 HA 0.01 0.11 0.57 -0.75 4.63 4.57 1x6lA1 ASP 72 HB2 0.01 0.04 0.08 -0.04 2.71 2.80 1x6lA1 ASP 72 HB3 0.01 0.06 0.08 -0.04 2.70 2.81 1x6lA1 ALA 73 H 0.02 0.16 0.08 -0.55 8.40 8.12 1x6lA1 ALA 73 HA 0.03 0.10 0.36 -0.75 4.34 4.08 1x6lA1 ALA 73 HB3 0.06 0.02 -0.07 -0.04 1.41 1.37 1x6lA1 GLY 74 H 0.01 -0.12 -0.58 -0.55 8.43 7.20 1x6lA1 GLY 74 HA2 0.00 -0.05 0.17 -0.51 4.01 3.62 1x6lA1 GLY 74 HA3 0.00 0.12 0.31 -0.51 4.01 3.93 1x6lA1 THR 75 H -0.01 0.62 0.46 -0.55 8.28 8.81 1x6lA1 THR 75 HA 0.01 0.26 1.02 -0.75 4.39 4.93 1x6lA1 THR 75 HB -0.01 -0.03 0.09 -0.04 4.32 4.34 1x6lA1 THR 75 HG23 -0.00 -0.02 -0.01 -0.04 1.22 1.14 1x6lA1 THR 76 H -0.02 0.48 0.40 -0.55 8.28 8.60 1x6lA1 THR 76 HA -0.02 0.19 1.10 -0.75 4.39 4.91 1x6lA1 THR 76 HB -0.05 -0.06 0.04 -0.04 4.32 4.21 1x6lA1 THR 76 HG23 -0.11 0.02 -0.11 -0.04 1.22 0.97 1x6lA1 ALA 77 H 0.00 0.90 0.34 -0.55 8.40 9.10 1x6lA1 ALA 77 HA -0.08 0.29 1.08 -0.75 4.34 4.88 1x6lA1 ALA 77 HB3 0.14 -0.00 -0.11 -0.04 1.41 1.40 1x6lA1 LYS 78 H -0.13 0.72 0.37 -0.55 8.42 8.83 1x6lA1 LYS 78 HA 0.11 0.24 0.97 -0.75 4.32 4.89 1x6lA1 LYS 78 HB2 -0.08 -0.06 -0.01 -0.04 1.87 1.68 1x6lA1 LYS 78 HB3 -0.06 0.03 0.03 -0.04 1.79 1.75 1x6lA1 LYS 78 HG2 -0.13 0.04 0.00 -0.04 1.46 1.33 1x6lA1 LYS 78 HG3 -0.09 -0.07 -0.53 -0.04 1.46 0.72 1x6lA1 LYS 78 HD2 -0.07 -0.03 -0.15 -0.04 1.69 1.40 1x6lA1 LYS 78 HD3 -0.08 0.00 -0.09 -0.04 1.68 1.48 1x6lA1 LYS 78 HE2 -0.08 -0.03 -0.15 -0.04 2.99 2.69 1x6lA1 LYS 78 HE3 -0.07 -0.00 -0.10 -0.04 2.99 2.77 1x6lA1 ILE 79 H 0.13 0.48 0.24 -0.55 8.25 8.55 1x6lA1 ILE 79 HA -0.14 0.29 1.04 -0.75 4.18 4.62 1x6lA1 ILE 79 HB -0.36 -0.09 -0.01 -0.04 1.89 1.39 1x6lA1 ILE 79 HG12 0.03 -0.06 -0.30 -0.04 1.49 1.12 1x6lA1 ILE 79 HG13 -0.35 0.01 -0.21 -0.04 1.21 0.62 1x6lA1 ILE 79 HG23 -0.35 0.02 -0.23 -0.04 0.93 0.32 1x6lA1 ILE 79 HD13 -0.20 0.04 -0.21 -0.04 0.88 0.47 1x6lA1 LEU 80 H -0.10 0.83 0.30 -0.55 8.37 8.85 1x6lA1 LEU 80 HA -0.08 0.31 0.81 -0.75 4.35 4.64 1x6lA1 LEU 80 HB2 -0.04 -0.05 -0.04 -0.04 1.64 1.47 1x6lA1 LEU 80 HB3 -0.04 -0.09 -0.30 -0.04 1.64 1.17 1x6lA1 LEU 80 HG -0.08 0.02 -0.35 -0.04 1.64 1.19 1x6lA1 LEU 80 HD13 -0.04 0.01 -0.20 -0.04 0.93 0.65 1x6lA1 LEU 80 HD23 -0.06 0.04 -0.43 -0.04 0.89 0.40 1x6lA1 LEU 81 H -0.05 0.94 0.16 -0.55 8.37 8.88 1x6lA1 LEU 81 HA 0.04 0.15 0.74 -0.75 4.35 4.53 1x6lA1 LEU 81 HB2 -0.07 0.07 0.11 -0.04 1.64 1.71 1x6lA1 LEU 81 HB3 -0.06 0.01 -0.04 -0.04 1.64 1.50 1x6lA1 LEU 81 HG -0.17 -0.04 -0.32 -0.04 1.64 1.08 1x6lA1 LEU 81 HD13 -0.28 0.01 -0.11 -0.04 0.93 0.51 1x6lA1 LEU 81 HD23 -0.00 0.02 -0.16 -0.04 0.89 0.71 1x6lA1 ASN 82 H 0.08 0.66 0.14 -0.55 8.53 8.86 1x6lA1 ASN 82 HA 0.05 0.04 0.36 -0.75 4.76 4.46 1x6lA1 ASN 82 HB2 0.11 0.22 0.12 -0.04 2.88 3.29 1x6lA1 ASN 82 HB3 0.05 0.02 0.24 -0.04 2.79 3.06 1x6lA1 ASN 82 HD21 -0.07 0.12 0.02 -0.04 7.03 7.06 1x6lA1 ASN 82 HD22 0.14 0.06 -0.06 -0.04 7.74 7.84 1x6lA1 GLY 83 H 0.01 0.09 -0.33 -0.55 8.43 7.65 1x6lA1 GLY 83 HA2 -0.01 -0.02 0.18 -0.51 4.01 3.65 1x6lA1 GLY 83 HA3 0.00 0.15 0.45 -0.51 4.01 4.11 1x6lA1 LYS 84 H 0.01 0.37 -0.69 -0.55 8.42 7.55 1x6lA1 LYS 84 HA -0.02 0.11 0.76 -0.75 4.32 4.41 1x6lA1 LYS 84 HB2 0.01 0.03 -0.02 -0.04 1.87 1.85 1x6lA1 LYS 84 HB3 0.01 0.17 0.10 -0.04 1.79 2.03 1x6lA1 LYS 84 HG2 -0.02 -0.05 0.02 -0.04 1.46 1.38 1x6lA1 LYS 84 HG3 0.01 -0.02 -0.01 -0.04 1.46 1.39 1x6lA1 LYS 84 HD2 -0.01 -0.05 -0.12 -0.04 1.69 1.47 1x6lA1 LYS 84 HD3 -0.04 -0.01 -0.75 -0.04 1.68 0.84 1x6lA1 LYS 84 HE2 -0.02 0.03 0.01 -0.04 2.99 2.97 1x6lA1 LYS 84 HE3 -0.00 -0.07 -0.02 -0.04 2.99 2.86 1x6lA1 GLU 85 H -0.04 0.14 0.13 -0.55 8.60 8.29 1x6lA1 GLU 85 HA -0.08 0.14 0.53 -0.75 4.29 4.13 1x6lA1 GLU 85 HB2 -0.06 -0.00 0.07 -0.04 2.09 2.06 1x6lA1 GLU 85 HB3 -0.06 -0.00 0.11 -0.04 1.99 2.00 1x6lA1 GLU 85 HG2 -0.09 -0.06 -0.24 -0.04 2.34 1.91 1x6lA1 GLU 85 HG3 -0.08 0.05 0.03 -0.04 2.34 2.30 1x6lA1 ALA 86 H -0.14 0.73 0.46 -0.55 8.40 8.90 1x6lA1 ALA 86 HA -0.09 0.19 0.91 -0.75 4.34 4.60 1x6lA1 ALA 86 HB3 -0.29 0.00 -0.03 -0.04 1.41 1.04 1x6lA1 TRP 87 H -0.05 0.21 0.26 -0.55 7.97 7.84 1x6lA1 TRP 87 HA -0.12 0.12 0.54 -0.75 4.62 4.40 1x6lA1 TRP 87 HB2 -0.42 0.18 -0.22 -0.04 3.23 2.74 1x6lA1 TRP 87 HB3 -0.38 -0.14 -0.11 -0.04 3.23 2.57 1x6lA1 TRP 87 HD1 0.08 0.09 0.05 -0.04 7.22 7.41 1x6lA1 TRP 87 HE1 0.08 0.02 0.07 -0.04 10.20 10.33 1x6lA1 TRP 87 HE3 -0.13 -0.20 -0.50 -0.04 7.59 6.72 1x6lA1 TRP 87 HZ2 0.11 0.02 0.00 -0.04 7.44 7.53 1x6lA1 TRP 87 HZ3 -0.03 -0.06 -0.46 -0.04 7.13 6.54 1x6lA1 TRP 87 HH2 0.25 0.04 -0.17 -0.04 7.19 7.27 1x6lA1 SER 88 H -1.28 0.33 0.22 -0.55 8.46 7.19 1x6lA1 SER 88 HA -0.55 0.34 0.88 -0.75 4.49 4.41 1x6lA1 SER 88 HB2 -0.30 0.02 0.06 -0.04 3.95 3.68 1x6lA1 SER 88 HB3 -0.26 0.00 -0.13 -0.04 3.93 3.51 1x6lA1 GLY 89 H -0.52 0.63 0.39 -0.55 8.43 8.38 1x6lA1 GLY 89 HA2 -0.39 0.08 0.56 -0.51 4.01 3.75 1x6lA1 GLY 89 HA3 -0.52 0.06 0.38 -0.51 4.01 3.43 1x6lA1 PRO 90 HA 0.00 0.20 0.66 -0.51 4.44 4.80 1x6lA1 PRO 90 HB2 0.05 -0.04 0.10 -0.04 2.28 2.35 1x6lA1 PRO 90 HB3 0.02 0.07 0.11 -0.04 2.02 2.18 1x6lA1 PRO 90 HG2 0.00 0.03 0.12 -0.04 2.03 2.14 1x6lA1 PRO 90 HG3 -0.03 0.04 0.10 -0.04 2.03 2.10 1x6lA1 PRO 90 HD2 0.04 0.11 0.27 -0.04 3.68 4.05 1x6lA1 PRO 90 HD3 -0.10 0.13 0.27 -0.04 3.65 3.90 1x6lA1 SER 91 H 0.06 0.76 0.08 -0.55 8.46 8.81 1x6lA1 SER 91 HA 0.24 0.07 0.64 -0.75 4.49 4.68 1x6lA1 SER 91 HB2 0.10 -0.13 -0.49 -0.04 3.95 3.39 1x6lA1 SER 91 HB3 0.06 0.02 -0.45 -0.04 3.93 3.52 1x6lA1 THR 92 H 0.11 0.25 -0.13 -0.55 8.28 7.96 1x6lA1 THR 92 HA 0.04 0.16 0.56 -0.75 4.39 4.40 1x6lA1 THR 92 HB 0.03 -0.03 0.07 -0.04 4.32 4.35 1x6lA1 THR 92 HG23 0.04 -0.01 -0.05 -0.04 1.22 1.16 1x6lA1 GLY 93 H 0.08 0.17 -0.14 -0.55 8.43 8.00 1x6lA1 GLY 93 HA2 0.00 0.19 0.85 -0.51 4.01 4.54 1x6lA1 GLY 93 HA3 -0.02 0.01 0.32 -0.51 4.01 3.81 1x6lA1 SER 94 H -0.05 0.13 0.17 -0.55 8.46 8.17 1x6lA1 SER 94 HA -0.02 0.11 0.46 -0.75 4.49 4.29 1x6lA1 SER 94 HB2 -0.17 0.19 0.18 -0.04 3.95 4.10 1x6lA1 SER 94 HB3 -0.07 -0.01 0.13 -0.04 3.93 3.94 1x6lA1 SER 95 H -0.13 0.04 -0.16 -0.55 8.46 7.67 1x6lA1 SER 95 HA -0.35 0.27 0.93 -0.75 4.49 4.59 1x6lA1 SER 95 HB2 -0.21 -0.07 0.04 -0.04 3.95 3.67 1x6lA1 SER 95 HB3 -0.30 0.09 0.12 -0.04 3.93 3.79 1x6lA1 GLY 96 H -1.28 0.51 0.30 -0.55 8.43 7.41 1x6lA1 GLY 96 HA2 -0.57 0.09 0.61 -0.51 4.01 3.64 1x6lA1 GLY 96 HA3 -1.16 0.07 0.23 -0.51 4.01 2.64 1x6lA1 THR 97 H -0.49 0.27 0.20 -0.55 8.28 7.70 1x6lA1 THR 97 HA -0.51 0.27 1.12 -0.75 4.39 4.52 1x6lA1 THR 97 HB -0.20 -0.03 0.03 -0.04 4.32 4.08 1x6lA1 THR 97 HG23 -0.15 0.00 -0.17 -0.04 1.22 0.86 1x6lA1 ALA 98 H -0.16 0.83 0.36 -0.55 8.40 8.89 1x6lA1 ALA 98 HA -0.58 0.15 0.90 -0.75 4.34 4.06 1x6lA1 ALA 98 HB3 -1.36 0.00 -0.13 -0.04 1.41 -0.12 1x6lA1 ASN 99 H -0.20 0.23 0.14 -0.55 8.53 8.16 1x6lA1 ASN 99 HA -0.23 0.31 1.06 -0.75 4.76 5.15 1x6lA1 ASN 99 HB2 0.01 -0.04 0.13 -0.04 2.88 2.94 1x6lA1 ASN 99 HB3 -0.08 0.05 0.01 -0.04 2.79 2.73 1x6lA1 ASN 99 HD21 -0.05 -0.01 -0.12 -0.04 7.03 6.81 1x6lA1 ASN 99 HD22 -0.00 0.01 -0.04 -0.04 7.74 7.66 1x6lA1 PHE 100 H -0.56 0.69 0.28 -0.55 8.34 8.19 1x6lA1 PHE 100 HA 0.04 0.11 0.75 -0.75 4.62 4.77 1x6lA1 PHE 100 HB2 0.07 0.11 0.16 -0.04 3.15 3.44 1x6lA1 PHE 100 HB3 0.18 -0.01 -0.15 -0.04 3.06 3.05 1x6lA1 PHE 100 HD2 -0.23 0.04 -0.40 -0.04 7.28 6.64 1x6lA1 PHE 100 HE2 -0.20 -0.01 -0.27 -0.04 7.38 6.86 1x6lA1 PHE 100 HZ -0.15 -0.00 -0.25 -0.04 7.32 6.88 1x6lA1 LYS 101 H 0.17 0.18 0.20 -0.55 8.42 8.42 1x6lA1 LYS 101 HA -0.16 0.39 1.14 -0.75 4.32 4.93 1x6lA1 LYS 101 HB2 0.03 -0.02 0.04 -0.04 1.87 1.87 1x6lA1 LYS 101 HB3 -0.02 -0.01 -0.12 -0.04 1.79 1.59 1x6lA1 LYS 101 HG2 -0.07 0.07 -0.24 -0.04 1.46 1.18 1x6lA1 LYS 101 HG3 -0.01 -0.08 -0.23 -0.04 1.46 1.09 1x6lA1 LYS 101 HD2 0.01 -0.01 -0.07 -0.04 1.69 1.58 1x6lA1 LYS 101 HD3 -0.02 0.01 -0.14 -0.04 1.68 1.49 1x6lA1 LYS 101 HE2 -0.03 0.02 -0.11 -0.04 2.99 2.83 1x6lA1 LYS 101 HE3 -0.01 -0.01 -0.09 -0.04 2.99 2.84 1x6lA1 VAL 102 H -0.10 0.55 0.21 -0.55 8.24 8.35 1x6lA1 VAL 102 HA -0.01 0.16 0.88 -0.75 4.13 4.39 1x6lA1 VAL 102 HB -0.09 -0.06 0.09 -0.04 2.12 2.01 1x6lA1 VAL 102 HG13 -0.16 0.01 -0.05 -0.04 0.97 0.73 1x6lA1 VAL 102 HG23 -0.10 0.01 -0.25 -0.04 0.95 0.57 1x6lA1 ASN 103 H 0.01 0.20 0.11 -0.55 8.53 8.30 1x6lA1 ASN 103 HA 0.00 0.11 0.79 -0.75 4.76 4.91 1x6lA1 ASN 103 HB2 0.01 0.14 0.21 -0.04 2.88 3.20 1x6lA1 ASN 103 HB3 0.01 -0.05 0.08 -0.04 2.79 2.79 1x6lA1 ASN 103 HD21 0.02 -0.01 -0.04 -0.04 7.03 6.96 1x6lA1 ASN 103 HD22 0.02 0.05 -0.01 -0.04 7.74 7.76 1x6lA1 LYS 104 H 0.06 0.07 -0.12 -0.55 8.42 7.87 1x6lA1 LYS 104 HA 0.07 0.20 0.99 -0.75 4.32 4.82 1x6lA1 LYS 104 HB2 0.08 -0.02 -0.05 -0.04 1.87 1.85 1x6lA1 LYS 104 HB3 0.19 -0.03 0.02 -0.04 1.79 1.93 1x6lA1 LYS 104 HG2 0.10 0.25 -0.11 -0.04 1.46 1.66 1x6lA1 LYS 104 HG3 0.07 -0.01 0.07 -0.04 1.46 1.54 1x6lA1 LYS 104 HD2 0.07 -0.04 -0.01 -0.04 1.69 1.67 1x6lA1 LYS 104 HD3 0.12 -0.02 -0.05 -0.04 1.68 1.68 1x6lA1 LYS 104 HE2 0.03 -0.00 0.01 -0.04 2.99 2.99 1x6lA1 LYS 104 HE3 0.03 -0.03 -0.00 -0.04 2.99 2.95 1x6lA1 GLY 105 H 0.09 0.09 0.08 -0.55 8.43 8.14 1x6lA1 GLY 105 HA2 0.15 0.15 0.43 -0.51 4.01 4.24 1x6lA1 GLY 105 HA3 0.11 -0.14 0.21 -0.51 4.01 3.67 1x6lA1 GLY 106 H 0.13 0.60 0.29 -0.55 8.43 8.90 1x6lA1 GLY 106 HA2 -0.00 0.32 0.17 -0.51 4.01 3.99 1x6lA1 GLY 106 HA3 -0.19 0.19 0.73 -0.51 4.01 4.22 1x6lA1 ARG 107 H -0.16 0.25 0.20 -0.55 8.46 8.20 1x6lA1 ARG 107 HA 0.03 0.20 1.03 -0.75 4.34 4.85 1x6lA1 ARG 107 HB2 -0.07 -0.01 0.17 -0.04 1.90 1.95 1x6lA1 ARG 107 HB3 -0.01 -0.03 0.00 -0.04 1.80 1.72 1x6lA1 ARG 107 HG2 -0.01 -0.04 0.00 -0.04 1.67 1.58 1x6lA1 ARG 107 HG3 0.02 -0.01 0.01 -0.04 1.67 1.65 1x6lA1 ARG 107 HD2 0.01 0.00 -0.02 -0.04 3.22 3.17 1x6lA1 ARG 107 HD3 -0.05 -0.03 0.06 -0.04 3.22 3.16 1x6lA1 TYR 108 H 0.21 0.66 0.37 -0.55 8.29 8.98 1x6lA1 TYR 108 HA 0.03 0.21 1.00 -0.75 4.56 5.04 1x6lA1 TYR 108 HB2 0.06 0.00 0.04 -0.04 3.06 3.12 1x6lA1 TYR 108 HB3 0.04 -0.08 -0.12 -0.04 2.98 2.78 1x6lA1 TYR 108 HD2 0.04 -0.00 -0.17 -0.04 7.15 6.98 1x6lA1 TYR 108 HE2 0.03 0.05 -0.14 -0.04 6.85 6.75 1x6lA1 GLN 109 H 0.12 0.18 0.12 -0.55 8.47 8.34 1x6lA1 GLN 109 HA 0.07 0.11 0.56 -0.75 4.36 4.34 1x6lA1 GLN 109 HB2 0.05 -0.09 0.23 -0.04 2.15 2.30 1x6lA1 GLN 109 HB3 0.04 0.02 0.01 -0.04 2.02 2.04 1x6lA1 GLN 109 HG2 0.03 0.03 -0.02 -0.04 2.40 2.40 1x6lA1 GLN 109 HG3 0.02 0.02 0.00 -0.04 2.39 2.40 1x6lA1 GLN 109 HE21 0.02 -0.00 -0.11 -0.04 6.97 6.83 1x6lA1 GLN 109 HE22 0.02 0.03 -0.23 -0.04 7.69 7.46 1x6lA1 MET 110 H 0.08 0.67 0.24 -0.55 8.47 8.91 1x6lA1 MET 110 HA 0.04 0.29 0.92 -0.75 4.52 5.02 1x6lA1 MET 110 HB2 0.10 -0.07 0.02 -0.04 2.15 2.16 1x6lA1 MET 110 HB3 0.08 0.19 0.18 -0.04 2.03 2.44 1x6lA1 MET 110 HG2 0.03 0.05 -0.04 -0.04 2.63 2.63 1x6lA1 MET 110 HG3 0.13 -0.03 -0.11 -0.04 2.56 2.51 1x6lA1 MET 110 HE3 0.09 0.01 -0.08 -0.04 2.10 2.07 1x6lA1 GLN 111 H -0.02 0.63 0.39 -0.55 8.47 8.92 1x6lA1 GLN 111 HA -0.01 0.24 0.83 -0.75 4.36 4.67 1x6lA1 GLN 111 HB2 -0.03 -0.11 -0.06 -0.04 2.15 1.90 1x6lA1 GLN 111 HB3 -0.04 0.04 -0.12 -0.04 2.02 1.87 1x6lA1 GLN 111 HG2 0.00 0.15 -0.45 -0.04 2.40 2.06 1x6lA1 GLN 111 HG3 0.01 -0.09 -0.59 -0.04 2.39 1.68 1x6lA1 GLN 111 HE21 -0.00 -0.07 -0.09 -0.04 6.97 6.76 1x6lA1 GLN 111 HE22 -0.00 0.42 -0.09 -0.04 7.69 7.98 1x6lA1 VAL 112 H -0.08 0.23 0.15 -0.55 8.24 7.99 1x6lA1 VAL 112 HA -0.25 0.25 0.93 -0.75 4.13 4.30 1x6lA1 VAL 112 HB -0.21 -0.04 0.05 -0.04 2.12 1.88 1x6lA1 VAL 112 HG13 -1.15 0.01 -0.27 -0.04 0.97 -0.48 1x6lA1 VAL 112 HG23 -0.07 0.00 -0.22 -0.04 0.95 0.62 1x6lA1 ALA 113 H -0.22 0.80 0.32 -0.55 8.40 8.76 1x6lA1 ALA 113 HA -0.13 0.33 1.03 -0.75 4.34 4.82 1x6lA1 ALA 113 HB3 -0.09 -0.03 -0.15 -0.04 1.41 1.10 1x6lA1 LEU 114 H -0.11 0.57 0.27 -0.55 8.37 8.56 1x6lA1 LEU 114 HA -0.10 0.22 1.06 -0.75 4.35 4.78 1x6lA1 LEU 114 HB2 -0.06 0.09 0.13 -0.04 1.64 1.76 1x6lA1 LEU 114 HB3 -0.04 0.14 -0.06 -0.04 1.64 1.64 1x6lA1 LEU 114 HG -0.19 -0.05 -0.14 -0.04 1.64 1.22 1x6lA1 LEU 114 HD13 0.00 0.05 -0.11 -0.04 0.93 0.84 1x6lA1 LEU 114 HD23 -0.24 0.02 -0.16 -0.04 0.89 0.47 1x6lA1 CYS 115 H -0.05 0.79 0.42 -0.55 8.50 9.12 1x6lA1 CYS 115 HA -0.03 0.37 1.32 -0.75 4.58 5.48 1x6lA1 CYS 115 HB2 -0.05 -0.07 0.00 -0.04 2.97 2.82 1x6lA1 CYS 115 HB3 -0.04 0.06 -0.02 -0.04 2.97 2.93 1x6lA1 ASN 116 H -0.02 0.68 0.39 -0.55 8.53 9.03 1x6lA1 ASN 116 HA -0.02 0.08 0.68 -0.75 4.76 4.75 1x6lA1 ASN 116 HB2 -0.01 -0.07 0.22 -0.04 2.88 2.99 1x6lA1 ASN 116 HB3 -0.01 -0.01 0.00 -0.04 2.79 2.73 1x6lA1 ASN 116 HD21 -0.00 0.68 0.10 -0.04 7.03 7.76 1x6lA1 ASN 116 HD22 -0.00 -0.10 -0.06 -0.04 7.74 7.53 1x6lA1 ALA 117 H -0.01 0.18 0.16 -0.55 8.40 8.18 1x6lA1 ALA 117 HA -0.02 0.10 0.41 -0.75 4.34 4.08 1x6lA1 ALA 117 HB3 -0.01 0.02 0.09 -0.04 1.41 1.47 1x6lA1 ASP 118 H -0.01 0.05 -0.31 -0.55 8.40 7.58 1x6lA1 ASP 118 HA -0.01 0.16 0.63 -0.75 4.63 4.66 1x6lA1 ASP 118 HB2 -0.01 0.12 -0.51 -0.04 2.71 2.27 1x6lA1 ASP 118 HB3 -0.01 -0.05 -0.09 -0.04 2.70 2.51 1x6lA1 GLY 119 H -0.02 0.23 -0.22 -0.55 8.43 7.87 1x6lA1 GLY 119 HA2 -0.02 0.04 0.25 -0.51 4.01 3.77 1x6lA1 GLY 119 HA3 -0.01 0.21 0.87 -0.51 4.01 4.57 1x6lA1 CYS 120 H -0.02 0.19 0.20 -0.55 8.50 8.32 1x6lA1 CYS 120 HA -0.03 0.34 1.15 -0.75 4.58 5.29 1x6lA1 CYS 120 HB2 -0.03 -0.02 -0.02 -0.04 2.97 2.86 1x6lA1 CYS 120 HB3 -0.05 -0.01 -0.15 -0.04 2.97 2.73 1x6lA1 THR 121 H -0.04 0.53 0.21 -0.55 8.28 8.43 1x6lA1 THR 121 HA -0.02 0.09 0.87 -0.75 4.39 4.58 1x6lA1 THR 121 HB -0.03 0.11 -0.00 -0.04 4.32 4.36 1x6lA1 THR 121 HG23 -0.00 -0.03 -0.25 -0.04 1.22 0.89 1x6lA1 ALA 122 H -0.03 0.13 0.09 -0.55 8.40 8.05 1x6lA1 ALA 122 HA -0.06 0.17 0.87 -0.75 4.34 4.56 1x6lA1 ALA 122 HB3 -0.03 -0.01 -0.02 -0.04 1.41 1.31 1x6lA1 SER 123 H -0.06 0.48 0.32 -0.55 8.46 8.66 1x6lA1 SER 123 HA 0.01 0.09 0.51 -0.75 4.49 4.35 1x6lA1 SER 123 HB2 0.03 -0.01 0.26 -0.04 3.95 4.19 1x6lA1 SER 123 HB3 -0.03 0.03 0.17 -0.04 3.93 4.06 1x6lA1 ASP 124 H 0.04 0.10 0.22 -0.55 8.40 8.20 1x6lA1 ASP 124 HA 0.02 0.06 0.54 -0.75 4.63 4.50 1x6lA1 ASP 124 HB2 0.05 -0.02 0.12 -0.04 2.71 2.81 1x6lA1 ASP 124 HB3 0.03 0.03 0.10 -0.04 2.70 2.82 1x6lA1 ALA 125 H 0.02 0.05 0.13 -0.55 8.40 8.05 1x6lA1 ALA 125 HA 0.03 0.29 0.46 -0.75 4.34 4.37 1x6lA1 ALA 125 HB3 0.03 -0.03 -0.03 -0.04 1.41 1.33 1x6lA1 THR 126 H 0.05 0.80 0.34 -0.55 8.28 8.92 1x6lA1 THR 126 HA 0.05 0.09 0.87 -0.75 4.39 4.65 1x6lA1 THR 126 HB 0.06 0.02 0.14 -0.04 4.32 4.50 1x6lA1 THR 126 HG23 0.05 0.00 -0.14 -0.04 1.22 1.09 1x6lA1 GLU 127 H 0.04 0.11 0.14 -0.55 8.60 8.34 1x6lA1 GLU 127 HA 0.07 0.24 0.77 -0.75 4.29 4.62 1x6lA1 GLU 127 HB2 0.03 -0.04 0.07 -0.04 2.09 2.11 1x6lA1 GLU 127 HB3 0.03 -0.04 0.13 -0.04 1.99 2.06 1x6lA1 GLU 127 HG2 0.04 0.01 -0.28 -0.04 2.34 2.07 1x6lA1 GLU 127 HG3 0.04 0.03 -0.05 -0.04 2.34 2.32 1x6lA1 ILE 128 H 0.13 0.56 0.50 -0.55 8.25 8.89 1x6lA1 ILE 128 HA 0.09 0.23 1.05 -0.75 4.18 4.79 1x6lA1 ILE 128 HB 0.26 0.06 0.09 -0.04 1.89 2.25 1x6lA1 ILE 128 HG12 0.18 0.03 0.13 -0.04 1.49 1.80 1x6lA1 ILE 128 HG13 0.25 -0.06 -0.13 -0.04 1.21 1.23 1x6lA1 ILE 128 HG23 0.13 0.02 -0.09 -0.04 0.93 0.95 1x6lA1 ILE 128 HD13 0.05 -0.01 -0.12 -0.04 0.88 0.76 1x6lA1 VAL 129 H 0.07 0.67 0.40 -0.55 8.24 8.83 1x6lA1 VAL 129 HA 0.12 0.26 1.23 -0.75 4.13 4.99 1x6lA1 VAL 129 HB -0.03 -0.09 0.24 -0.04 2.12 2.19 1x6lA1 VAL 129 HG13 0.08 0.00 -0.10 -0.04 0.97 0.92 1x6lA1 VAL 129 HG23 0.01 0.01 -0.12 -0.04 0.95 0.80 1x6lA1 VAL 130 H 0.19 0.72 0.29 -0.55 8.24 8.88 1x6lA1 VAL 130 HA 0.10 0.11 0.77 -0.75 4.13 4.36 1x6lA1 VAL 130 HB 0.27 0.05 0.21 -0.04 2.12 2.61 1x6lA1 VAL 130 HG13 0.05 -0.01 -0.25 -0.04 0.97 0.72 1x6lA1 VAL 130 HG23 0.10 -0.01 -0.16 -0.04 0.95 0.84 1x6lA1 ALA 131 H -0.14 0.79 0.34 -0.55 8.40 8.84 1x6lA1 ALA 131 HA -0.60 0.03 0.66 -0.75 4.34 3.67 1x6lA1 ALA 131 HB3 -0.77 0.02 0.13 -0.04 1.41 0.75 1x6lA1 ASP 132 H 0.09 0.26 0.30 -0.55 8.40 8.50 1x6lA1 ASP 132 HA 0.12 0.11 0.70 -0.75 4.63 4.81 1x6lA1 ASP 132 HB2 0.07 0.09 -0.16 -0.04 2.71 2.67 1x6lA1 ASP 132 HB3 0.11 -0.11 0.06 -0.04 2.70 2.72 1x6lA1 THR 133 H -0.03 0.30 0.18 -0.55 8.28 8.19 1x6lA1 THR 133 HA -0.11 0.09 0.39 -0.75 4.39 4.01 1x6lA1 THR 133 HB 0.16 -0.10 0.31 -0.04 4.32 4.66 1x6lA1 THR 133 HG23 -0.43 0.03 0.08 -0.04 1.22 0.86 1x6lA1 ASP 134 H 0.11 0.00 -0.68 -0.55 8.40 7.28 1x6lA1 ASP 134 HA 0.11 0.23 0.63 -0.75 4.63 4.85 1x6lA1 ASP 134 HB2 0.05 0.16 0.04 -0.04 2.71 2.93 1x6lA1 ASP 134 HB3 0.05 0.03 -0.04 -0.04 2.70 2.69 1x6lA1 GLY 135 H 0.19 0.36 0.06 -0.55 8.43 8.49 1x6lA1 GLY 135 HA2 0.01 -0.03 0.29 -0.51 4.01 3.76 1x6lA1 GLY 135 HA3 -0.04 0.33 0.44 -0.51 4.01 4.23 1x6lA1 SER 136 H 0.12 -0.00 -0.27 -0.55 8.46 7.76 1x6lA1 SER 136 HA 0.00 0.21 0.26 -0.75 4.49 4.21 1x6lA1 SER 136 HB2 0.03 0.15 -0.03 -0.04 3.95 4.04 1x6lA1 SER 136 HB3 0.04 0.06 -0.00 -0.04 3.93 3.99 1x6lA1 HIS 137 H 0.22 -0.06 -0.60 -0.55 8.41 7.42 1x6lA1 HIS 137 HA -0.03 0.09 0.72 -0.75 4.63 4.66 1x6lA1 HIS 137 HB2 -0.01 -0.00 -0.06 -0.04 3.26 3.15 1x6lA1 HIS 137 HB3 0.03 0.09 -0.06 -0.04 3.20 3.22 1x6lA1 HIS 137 HD2 -0.06 0.01 -0.10 -0.04 6.97 6.77 1x6lA1 HIS 137 HE1 0.37 0.08 0.03 -0.04 7.75 8.18 1x6lA1 LEU 138 H -0.29 0.63 -0.11 -0.55 8.37 8.05 1x6lA1 LEU 138 HA -0.22 0.17 0.96 -0.75 4.35 4.51 1x6lA1 LEU 138 HB2 -0.26 0.08 0.03 -0.04 1.64 1.45 1x6lA1 LEU 138 HB3 -0.21 0.10 0.02 -0.04 1.64 1.51 1x6lA1 LEU 138 HG -1.39 -0.23 -0.15 -0.04 1.64 -0.16 1x6lA1 LEU 138 HD13 -0.14 -0.01 -0.03 -0.04 0.93 0.71 1x6lA1 LEU 138 HD23 -0.20 0.03 -0.03 -0.04 0.89 0.65 1x6lA1 PRO 139 HA -0.08 0.12 0.52 -0.51 4.44 4.50 1x6lA1 PRO 139 HB2 -0.06 0.06 0.03 -0.04 2.28 2.27 1x6lA1 PRO 139 HB3 -0.06 -0.03 0.10 -0.04 2.02 1.99 1x6lA1 PRO 139 HG2 -0.08 0.03 0.07 -0.04 2.03 2.01 1x6lA1 PRO 139 HG3 -0.06 -0.04 0.09 -0.04 2.03 1.98 1x6lA1 PRO 139 HD2 -0.12 0.06 0.26 -0.04 3.68 3.85 1x6lA1 PRO 139 HD3 -0.08 0.13 0.19 -0.04 3.65 3.84 1x6lA1 PRO 140 HA -0.10 0.14 0.30 -0.51 4.44 4.27 1x6lA1 PRO 140 HB2 -0.09 -0.09 0.00 -0.04 2.28 2.07 1x6lA1 PRO 140 HB3 -0.12 0.07 -0.12 -0.04 2.02 1.80 1x6lA1 PRO 140 HG2 -0.07 -0.00 0.04 -0.04 2.03 1.96 1x6lA1 PRO 140 HG3 -0.08 0.18 -0.05 -0.04 2.03 2.04 1x6lA1 PRO 140 HD2 -0.07 0.01 0.17 -0.04 3.68 3.76 1x6lA1 PRO 140 HD3 -0.07 0.17 0.23 -0.04 3.65 3.93 1x6lA1 LEU 141 H -0.09 0.59 0.07 -0.55 8.37 8.39 1x6lA1 LEU 141 HA -0.07 0.10 0.63 -0.75 4.35 4.25 1x6lA1 LEU 141 HB2 -0.09 0.01 -0.13 -0.04 1.64 1.38 1x6lA1 LEU 141 HB3 -0.07 -0.00 -0.17 -0.04 1.64 1.35 1x6lA1 LEU 141 HG -0.05 -0.03 -0.13 -0.04 1.64 1.39 1x6lA1 LEU 141 HD13 -0.07 -0.00 -0.11 -0.04 0.93 0.70 1x6lA1 LEU 141 HD23 -0.10 -0.03 -0.12 -0.04 0.89 0.60 1x6lA1 LYS 142 H -0.06 0.36 -0.15 -0.55 8.42 8.01 1x6lA1 LYS 142 HA -0.03 0.14 0.74 -0.75 4.32 4.42 1x6lA1 LYS 142 HB2 -0.05 -0.02 0.12 -0.04 1.87 1.89 1x6lA1 LYS 142 HB3 -0.05 -0.01 -0.02 -0.04 1.79 1.68 1x6lA1 LYS 142 HG2 -0.16 0.07 -0.10 -0.04 1.46 1.23 1x6lA1 LYS 142 HG3 -0.11 -0.07 -0.34 -0.04 1.46 0.89 1x6lA1 LYS 142 HD2 -0.09 0.05 -0.02 -0.04 1.69 1.59 1x6lA1 LYS 142 HD3 -0.06 -0.01 -0.02 -0.04 1.68 1.55 1x6lA1 LYS 142 HE2 -0.05 -0.03 -0.01 -0.04 2.99 2.86 1x6lA1 LYS 142 HE3 -0.05 -0.04 -0.03 -0.04 2.99 2.83 1x6lA1 GLU 143 H 0.02 0.24 0.04 -0.55 8.60 8.35 1x6lA1 GLU 143 HA -0.02 0.11 0.85 -0.75 4.29 4.47 1x6lA1 GLU 143 HB2 -0.02 0.08 0.03 -0.04 2.09 2.14 1x6lA1 GLU 143 HB3 -0.03 0.05 0.03 -0.04 1.99 2.00 1x6lA1 GLU 143 HG2 -0.04 -0.06 -0.31 -0.04 2.34 1.89 1x6lA1 GLU 143 HG3 -0.05 -0.00 0.01 -0.04 2.34 2.25 1x6lA1 SER 144 H -0.01 0.07 0.11 -0.55 8.46 8.08 1x6lA1 SER 144 HA 0.00 0.04 0.43 -0.75 4.49 4.21 1x6lA1 SER 144 HB2 -0.01 -0.03 0.03 -0.04 3.95 3.90 1x6lA1 SER 144 HB3 -0.00 0.07 0.04 -0.04 3.93 4.00 1x6lA1 LEU 145 H 0.01 0.06 0.11 -0.55 8.37 8.01 1x6lA1 LEU 145 HA 0.02 0.03 0.37 -0.75 4.35 4.02 1x6lA1 LEU 145 HB2 0.02 0.02 0.02 -0.04 1.64 1.65 1x6lA1 LEU 145 HB3 0.03 0.07 -0.12 -0.04 1.64 1.58 1x6lA1 LEU 145 HG 0.02 -0.01 -0.02 -0.04 1.64 1.60 1x6lA1 LEU 145 HD13 0.02 -0.02 -0.34 -0.04 0.93 0.55 1x6lA1 LEU 145 HD23 0.04 -0.00 -0.11 -0.04 0.89 0.78 1x6lA1 LEU 146 H 0.03 0.07 0.10 -0.55 8.37 8.03 1x6lA1 LEU 146 HA 0.02 0.22 0.83 -0.75 4.35 4.67 1x6lA1 LEU 146 HB2 0.04 0.01 0.04 -0.04 1.64 1.68 1x6lA1 LEU 146 HB3 0.02 -0.12 0.13 -0.04 1.64 1.63 1x6lA1 LEU 146 HG -0.01 0.18 -0.13 -0.04 1.64 1.64 1x6lA1 LEU 146 HD13 -0.06 -0.00 -0.00 -0.04 0.93 0.83 1x6lA1 LEU 146 HD23 -0.01 0.01 -0.08 -0.04 0.89 0.77 1x6lA1 GLU 147 H 0.03 0.09 0.13 -0.55 8.60 8.31 1x6lA1 GLU 147 HA 0.03 0.02 0.36 -0.75 4.29 3.95 1x6lA1 GLU 147 HB2 0.07 0.09 0.01 -0.04 2.09 2.23 1x6lA1 GLU 147 HB3 0.05 -0.04 0.30 -0.04 1.99 2.26 1x6lA1 GLU 147 HG2 0.05 0.01 0.09 -0.04 2.34 2.46 1x6lA1 GLU 147 HG3 0.07 -0.03 -0.07 -0.04 2.34 2.27 1x6lA1 LYS 148 H 0.06 0.46 0.35 -0.55 8.42 8.74 1x6lA1 LYS 148 HA 0.04 0.20 0.65 -0.75 4.32 4.45 1x6lA1 LYS 148 HB2 0.07 -0.08 -0.02 -0.04 1.87 1.81 1x6lA1 LYS 148 HB3 0.06 -0.03 0.07 -0.04 1.79 1.85 1x6lA1 LYS 148 HG2 0.03 0.08 -0.04 -0.04 1.46 1.49 1x6lA1 LYS 148 HG3 0.04 -0.03 0.02 -0.04 1.46 1.45 1x6lA1 LYS 148 HD2 0.07 -0.17 -0.05 -0.04 1.69 1.50 1x6lA1 LYS 148 HD3 0.05 0.01 -0.03 -0.04 1.68 1.67 1x6lA1 LYS 148 HE2 0.02 -0.02 -0.03 -0.04 2.99 2.92 1x6lA1 LYS 148 HE3 0.02 0.06 -0.03 -0.04 2.99 3.00 1x6lA1 ASN 149 H 0.06 0.39 -0.14 -0.55 8.53 8.30 1x6lA1 ASN 149 HA 0.09 -0.10 0.43 -0.75 4.76 4.42 1x6lA1 ASN 149 HB2 0.06 0.18 0.05 -0.04 2.88 3.13 1x6lA1 ASN 149 HB3 0.07 -0.00 -0.08 -0.04 2.79 2.74 1x6lA1 ASN 149 HD21 0.11 -0.07 -0.18 -0.04 7.03 6.86 1x6lA1 ASN 149 HD22 0.08 0.39 -0.05 -0.04 7.74 8.11 1x6lA1 LYS 150 H 0.12 0.10 0.18 -0.55 8.42 8.26 1x6lA1 LYS 150 HA -0.03 0.23 0.82 -0.75 4.32 4.59 1x6lA1 LYS 150 HB2 -0.04 -0.08 0.04 -0.04 1.87 1.74 1x6lA1 LYS 150 HB3 -0.17 0.08 -0.00 -0.04 1.79 1.66 1x6lA1 LYS 150 HG2 0.04 0.15 -0.16 -0.04 1.46 1.45 1x6lA1 LYS 150 HG3 -0.00 -0.07 -0.04 -0.04 1.46 1.31 1x6lA1 LYS 150 HD2 -0.04 -0.00 -0.02 -0.04 1.69 1.58 1x6lA1 LYS 150 HD3 -0.01 0.18 -0.17 -0.04 1.68 1.64 1x6lA1 LYS 150 HE2 0.00 -0.07 -0.05 -0.04 2.99 2.83 1x6lA1 LYS 150 HE3 -0.00 -0.02 -0.06 -0.04 2.99 2.87 1x6lA1 PRO 151 HA -0.00 0.02 0.41 -0.51 4.44 4.36 1x6lA1 PRO 151 HB2 -0.05 -0.08 -0.11 -0.04 2.28 2.00 1x6lA1 PRO 151 HB3 -0.02 0.04 0.02 -0.04 2.02 2.01 1x6lA1 PRO 151 HG2 -0.13 0.11 -0.04 -0.04 2.03 1.92 1x6lA1 PRO 151 HG3 -0.06 0.04 -0.08 -0.04 2.03 1.90 1x6lA1 PRO 151 HD2 -0.10 0.12 0.17 -0.04 3.68 3.84 1x6lA1 PRO 151 HD3 -0.04 0.16 0.11 -0.04 3.65 3.84 1x6lA1 TYR 152 H 0.11 0.24 0.15 -0.55 8.29 8.24 1x6lA1 TYR 152 HA 0.02 0.14 0.89 -0.75 4.56 4.85 1x6lA1 TYR 152 HB2 0.02 -0.04 -0.01 -0.04 3.06 2.98 1x6lA1 TYR 152 HB3 0.02 0.07 -0.16 -0.04 2.98 2.88 1x6lA1 TYR 152 HD2 0.02 0.10 -0.24 -0.04 7.15 6.99 1x6lA1 TYR 152 HE2 0.02 -0.08 -0.03 -0.04 6.85 6.72 1x6lA1 LYS 153 H 0.16 0.82 0.18 -0.55 8.42 9.02 1x6lA1 LYS 153 HA 0.07 0.16 0.82 -0.75 4.32 4.62 1x6lA1 LYS 153 HB2 0.07 -0.07 0.07 -0.04 1.87 1.90 1x6lA1 LYS 153 HB3 0.05 0.02 -0.04 -0.04 1.79 1.77 1x6lA1 LYS 153 HG2 0.04 -0.02 -0.14 -0.04 1.46 1.29 1x6lA1 LYS 153 HG3 0.04 0.03 -0.34 -0.04 1.46 1.15 1x6lA1 LYS 153 HD2 0.03 -0.00 -0.15 -0.04 1.69 1.53 1x6lA1 LYS 153 HD3 0.03 0.00 -0.08 -0.04 1.68 1.59 1x6lA1 LYS 153 HE2 0.01 0.14 -0.13 -0.04 2.99 2.97 1x6lA1 LYS 153 HE3 0.01 0.00 -0.08 -0.04 2.99 2.89 1x6lA1 GLN 154 H 0.06 0.24 0.09 -0.55 8.47 8.31 1x6lA1 GLN 154 HA 0.05 0.06 0.60 -0.75 4.36 4.32 1x6lA1 GLN 154 HB2 0.05 0.02 0.22 -0.04 2.15 2.39 1x6lA1 GLN 154 HB3 0.05 -0.00 0.08 -0.04 2.02 2.10 1x6lA1 GLN 154 HG2 0.05 0.12 0.04 -0.04 2.40 2.57 1x6lA1 GLN 154 HG3 0.04 0.11 -0.14 -0.04 2.39 2.36 1x6lA1 GLN 154 HE21 0.05 -0.04 -0.27 -0.04 6.97 6.66 1x6lA1 GLN 154 HE22 0.07 0.35 -0.07 -0.04 7.69 8.00 1x6lA1 ASN 155 H 0.05 0.33 0.06 -0.55 8.53 8.43 1x6lA1 ASN 155 HA 0.04 0.25 0.88 -0.75 4.76 5.17 1x6lA1 ASN 155 HB2 0.03 0.03 0.12 -0.04 2.88 3.03 1x6lA1 ASN 155 HB3 0.04 -0.03 -0.16 -0.04 2.79 2.60 1x6lA1 ASN 155 HD21 0.04 0.01 0.03 -0.04 7.03 7.06 1x6lA1 ASN 155 HD22 0.03 0.01 0.01 -0.04 7.74 7.74 1x6lA1 SER 156 H 0.04 0.04 0.01 -0.55 8.46 8.00 1x6lA1 SER 156 HA 0.03 0.20 0.57 -0.75 4.49 4.54 1x6lA1 SER 156 HB2 0.02 0.30 0.06 -0.04 3.95 4.28 1x6lA1 SER 156 HB3 0.02 -0.07 -0.23 -0.04 3.93 3.61 1x6lA1 GLY 157 H 0.04 0.02 -0.18 -0.55 8.43 7.76 1x6lA1 GLY 157 HA2 0.05 0.01 0.21 -0.51 4.01 3.76 1x6lA1 GLY 157 HA3 0.04 0.15 0.51 -0.51 4.01 4.19 1x6lA1 LYS 158 H 0.03 -0.11 -0.32 -0.55 8.42 7.47 1x6lA1 LYS 158 HA 0.03 0.35 0.86 -0.75 4.32 4.81 1x6lA1 LYS 158 HB2 0.02 -0.12 -0.04 -0.04 1.87 1.70 1x6lA1 LYS 158 HB3 0.02 -0.01 0.05 -0.04 1.79 1.81 1x6lA1 LYS 158 HG2 0.02 0.05 -0.25 -0.04 1.46 1.24 1x6lA1 LYS 158 HG3 0.01 -0.00 -0.05 -0.04 1.46 1.39 1x6lA1 LYS 158 HD2 0.01 0.03 -0.19 -0.04 1.69 1.50 1x6lA1 LYS 158 HD3 0.02 0.08 -0.10 -0.04 1.68 1.64 1x6lA1 LYS 158 HE2 0.01 -0.02 -0.06 -0.04 2.99 2.88 1x6lA1 LYS 158 HE3 0.00 -0.08 -0.06 -0.04 2.99 2.80 1x6lA1 VAL 159 H 0.00 0.76 0.36 -0.55 8.24 8.81 1x6lA1 VAL 159 HA 0.02 0.05 0.45 -0.75 4.13 3.89 1x6lA1 VAL 159 HB -0.05 -0.10 -0.16 -0.04 2.12 1.77 1x6lA1 VAL 159 HG13 -0.17 -0.03 -0.27 -0.04 0.97 0.46 1x6lA1 VAL 159 HG23 -0.41 0.07 -0.09 -0.04 0.95 0.48 1x6lA1 VAL 160 H 0.10 0.11 0.09 -0.55 8.24 7.99 1x6lA1 VAL 160 HA 0.07 0.31 0.86 -0.75 4.13 4.62 1x6lA1 VAL 160 HB 0.05 -0.11 0.14 -0.04 2.12 2.17 1x6lA1 VAL 160 HG13 0.01 -0.00 -0.04 -0.04 0.97 0.90 1x6lA1 VAL 160 HG23 0.02 0.05 -0.28 -0.04 0.95 0.70 1x6lA1 GLY 161 H 0.16 0.56 0.34 -0.55 8.43 8.94 1x6lA1 GLY 161 HA2 0.10 0.41 1.22 -0.51 4.01 5.24 1x6lA1 GLY 161 HA3 0.09 -0.05 0.33 -0.51 4.01 3.88 1x6lA1 SER 162 H 0.03 0.52 0.34 -0.55 8.46 8.81 1x6lA1 SER 162 HA 0.22 0.11 0.68 -0.75 4.49 4.74 1x6lA1 SER 162 HB2 0.06 0.13 -0.26 -0.04 3.95 3.84 1x6lA1 SER 162 HB3 0.05 0.03 -0.11 -0.04 3.93 3.86 1x6lA1 TYR 163 H 0.24 0.26 0.28 -0.55 8.29 8.52 1x6lA1 TYR 163 HA 0.03 0.35 0.97 -0.75 4.56 5.15 1x6lA1 TYR 163 HB2 -0.03 -0.26 0.22 -0.04 3.06 2.95 1x6lA1 TYR 163 HB3 -0.17 0.03 -0.12 -0.04 2.98 2.68 1x6lA1 TYR 163 HD2 0.19 0.09 -0.15 -0.04 7.15 7.24 1x6lA1 TYR 163 HE2 0.03 0.01 -0.19 -0.04 6.85 6.66 1x6lA1 PHE 164 H 0.10 0.92 0.31 -0.55 8.34 9.12 1x6lA1 PHE 164 HA -0.17 0.00 0.79 -0.75 4.62 4.49 1x6lA1 PHE 164 HB2 0.01 0.07 -0.10 -0.04 3.15 3.09 1x6lA1 PHE 164 HB3 0.02 0.07 0.02 -0.04 3.06 3.12 1x6lA1 PHE 164 HD2 0.04 -0.09 -0.26 -0.04 7.28 6.93 1x6lA1 PHE 164 HE2 0.13 0.00 -0.34 -0.04 7.38 7.13 1x6lA1 PHE 164 HZ 0.01 -0.02 -0.02 -0.04 7.32 7.25 1x6lA1 VAL 165 H -0.86 0.16 0.10 -0.55 8.24 7.09 1x6lA1 VAL 165 HA -0.41 0.16 0.93 -0.75 4.13 4.05 1x6lA1 VAL 165 HB -0.27 -0.01 0.01 -0.04 2.12 1.81 1x6lA1 VAL 165 HG13 -0.49 0.02 -0.09 -0.04 0.97 0.36 1x6lA1 VAL 165 HG23 -0.51 -0.03 0.09 -0.04 0.95 0.45 1x6lA1 GLU 166 H -0.37 0.25 0.31 -0.55 8.60 8.24 1x6lA1 GLU 166 HA -0.05 0.11 0.37 -0.75 4.29 3.98 1x6lA1 GLU 166 HB2 -0.32 0.03 0.13 -0.04 2.09 1.89 1x6lA1 GLU 166 HB3 -0.04 0.07 0.21 -0.04 1.99 2.18 1x6lA1 GLU 166 HG2 0.09 -0.02 -0.22 -0.04 2.34 2.15 1x6lA1 GLU 166 HG3 0.22 0.01 -0.03 -0.04 2.34 2.49 1x6lA1 ALA 167 H -0.09 0.13 -0.09 -0.55 8.40 7.81 1x6lA1 ALA 167 HA 0.07 0.15 0.57 -0.75 4.34 4.38 1x6lA1 ALA 167 HB3 0.06 0.02 0.09 -0.04 1.41 1.54 1x6lA1 GLY 168 H -0.32 0.47 -0.59 -0.55 8.43 7.45 1x6lA1 GLY 168 HA2 -0.29 -0.00 0.45 -0.51 4.01 3.65 1x6lA1 GLY 168 HA3 -0.37 0.07 0.30 -0.51 4.01 3.50 1x6lA1 VAL 169 H -0.24 0.22 -0.41 -0.55 8.24 7.26 1x6lA1 VAL 169 HA -0.09 0.09 0.25 -0.75 4.13 3.63 1x6lA1 VAL 169 HB -0.18 0.03 0.02 -0.04 2.12 1.95 1x6lA1 VAL 169 HG13 0.04 0.01 -0.00 -0.04 0.97 0.98 1x6lA1 VAL 169 HG23 -0.63 0.03 -0.04 -0.04 0.95 0.27 1x6lA1 TYR 170 H -0.10 0.19 -0.48 -0.55 8.29 7.36 1x6lA1 TYR 170 HA 0.00 0.24 0.68 -0.75 4.56 4.73 1x6lA1 TYR 170 HB2 -0.06 -0.00 0.24 -0.04 3.06 3.19 1x6lA1 TYR 170 HB3 -0.01 0.06 0.13 -0.04 2.98 3.12 1x6lA1 TYR 170 HD2 0.02 0.08 0.05 -0.04 7.15 7.26 1x6lA1 TYR 170 HE2 0.16 -0.01 -0.01 -0.04 6.85 6.95 1x6lA1 GLY 171 H 0.07 0.12 0.12 -0.55 8.43 8.19 1x6lA1 GLY 171 HA2 0.07 0.12 0.34 -0.51 4.01 4.03 1x6lA1 GLY 171 HA3 -0.09 0.01 0.33 -0.51 4.01 3.75 1x6lA1 ARG 172 H -0.46 0.00 -0.15 -0.55 8.46 7.29 1x6lA1 ARG 172 HA -0.62 0.09 0.43 -0.75 4.34 3.49 1x6lA1 ARG 172 HB2 -0.37 0.14 0.13 -0.04 1.90 1.75 1x6lA1 ARG 172 HB3 -0.30 0.01 0.06 -0.04 1.80 1.52 1x6lA1 ARG 172 HG2 -2.01 0.03 -0.02 -0.04 1.67 -0.37 1x6lA1 ARG 172 HG3 -1.25 -0.06 0.02 -0.04 1.67 0.34 1x6lA1 ARG 172 HD2 -0.50 -0.06 0.01 -0.04 3.22 2.63 1x6lA1 ARG 172 HD3 -0.47 -0.01 -0.02 -0.04 3.22 2.68 1x6lA1 ASN 173 H -0.08 0.05 -0.85 -0.55 8.53 7.09 1x6lA1 ASN 173 HA -0.01 0.15 0.09 -0.75 4.76 4.24 1x6lA1 ASN 173 HB2 0.05 0.11 -0.13 -0.04 2.88 2.87 1x6lA1 ASN 173 HB3 0.07 0.08 -0.13 -0.04 2.79 2.77 1x6lA1 ASN 173 HD21 0.02 -0.06 0.05 -0.04 7.03 7.00 1x6lA1 ASN 173 HD22 0.05 0.02 0.06 -0.04 7.74 7.82 1x6lA1 PHE 174 H 0.03 0.53 -0.28 -0.55 8.34 8.06 1x6lA1 PHE 174 HA -0.00 0.17 0.84 -0.75 4.62 4.88 1x6lA1 PHE 174 HB2 -0.09 0.12 -0.09 -0.04 3.15 3.05 1x6lA1 PHE 174 HB3 -0.17 -0.18 0.02 -0.04 3.06 2.68 1x6lA1 PHE 174 HD2 0.05 -0.01 -0.18 -0.04 7.28 7.10 1x6lA1 PHE 174 HE2 0.09 -0.01 -0.19 -0.04 7.38 7.23 1x6lA1 PHE 174 HZ 0.03 0.11 -0.24 -0.04 7.32 7.18 1x6lA1 THR 175 H -0.26 0.24 0.05 -0.55 8.28 7.76 1x6lA1 THR 175 HA 0.21 0.18 0.74 -0.75 4.39 4.76 1x6lA1 THR 175 HB -0.05 -0.08 0.04 -0.04 4.32 4.19 1x6lA1 THR 175 HG23 -0.04 0.04 -0.13 -0.04 1.22 1.05 1x6lA1 VAL 176 H -0.06 0.19 0.07 -0.55 8.24 7.90 1x6lA1 VAL 176 HA -0.31 0.05 0.25 -0.75 4.13 3.36 1x6lA1 VAL 176 HB -0.19 0.02 0.01 -0.04 2.12 1.91 1x6lA1 VAL 176 HG13 -0.23 0.03 -0.26 -0.04 0.97 0.47 1x6lA1 VAL 176 HG23 -0.53 0.02 0.03 -0.04 0.95 0.43 1x6lA1 ASP 177 H -0.12 0.01 -0.35 -0.55 8.40 7.39 1x6lA1 ASP 177 HA -0.09 0.19 0.39 -0.75 4.63 4.36 1x6lA1 ASP 177 HB2 -0.08 0.05 0.02 -0.04 2.71 2.67 1x6lA1 ASP 177 HB3 -0.09 0.05 0.01 -0.04 2.70 2.63 1x6lA1 LYS 178 H -0.26 0.52 -0.42 -0.55 8.42 7.71 1x6lA1 LYS 178 HA -0.17 0.20 0.67 -0.75 4.32 4.27 1x6lA1 LYS 178 HB2 -1.13 0.07 0.04 -0.04 1.87 0.80 1x6lA1 LYS 178 HB3 -0.70 -0.03 0.08 -0.04 1.79 1.11 1x6lA1 LYS 178 HG2 -0.21 0.05 -0.05 -0.04 1.46 1.22 1x6lA1 LYS 178 HG3 -0.27 -0.13 -0.08 -0.04 1.46 0.94 1x6lA1 LYS 178 HD2 -0.46 -0.15 0.17 -0.04 1.69 1.21 1x6lA1 LYS 178 HD3 -0.28 0.01 0.05 -0.04 1.68 1.42 1x6lA1 LYS 178 HE2 -0.09 -0.02 0.02 -0.04 2.99 2.85 1x6lA1 LYS 178 HE3 -0.12 -0.08 0.04 -0.04 2.99 2.79 1x6lA1 ILE 179 H -0.09 0.35 -0.36 -0.55 8.25 7.60 1x6lA1 ILE 179 HA 0.24 0.07 0.40 -0.75 4.18 4.14 1x6lA1 ILE 179 HB -0.02 0.17 0.07 -0.04 1.89 2.07 1x6lA1 ILE 179 HG12 0.44 -0.08 -0.18 -0.04 1.49 1.62 1x6lA1 ILE 179 HG13 0.11 0.01 -0.13 -0.04 1.21 1.16 1x6lA1 ILE 179 HG23 0.05 -0.03 -0.29 -0.04 0.93 0.62 1x6lA1 ILE 179 HD13 -0.24 -0.01 -0.11 -0.04 0.88 0.48 1x6lA1 PRO 180 HA 0.03 0.18 0.46 -0.51 4.44 4.60 1x6lA1 PRO 180 HB2 0.06 -0.01 0.11 -0.04 2.28 2.40 1x6lA1 PRO 180 HB3 0.07 0.04 0.04 -0.04 2.02 2.13 1x6lA1 PRO 180 HG2 0.06 0.02 -0.06 -0.04 2.03 2.01 1x6lA1 PRO 180 HG3 0.09 -0.05 -0.00 -0.04 2.03 2.03 1x6lA1 PRO 180 HD2 0.16 -0.00 0.06 -0.04 3.68 3.86 1x6lA1 PRO 180 HD3 0.19 0.28 0.13 -0.04 3.65 4.21 1x6lA1 ALA 181 H -0.04 0.67 -0.46 -0.55 8.40 8.02 1x6lA1 ALA 181 HA -0.11 -0.01 0.11 -0.75 4.34 3.58 1x6lA1 ALA 181 HB3 -0.23 0.04 -0.03 -0.04 1.41 1.14 1x6lA1 GLN 182 H -0.12 0.07 -0.35 -0.55 8.47 7.53 1x6lA1 GLN 182 HA -0.22 0.15 0.45 -0.75 4.36 3.99 1x6lA1 GLN 182 HB2 0.08 0.04 0.10 -0.04 2.15 2.33 1x6lA1 GLN 182 HB3 0.13 0.01 0.05 -0.04 2.02 2.17 1x6lA1 GLN 182 HG2 0.03 -0.07 -0.09 -0.04 2.40 2.22 1x6lA1 GLN 182 HG3 0.06 0.02 -0.23 -0.04 2.39 2.19 1x6lA1 GLN 182 HE21 0.02 -0.04 -0.03 -0.04 6.97 6.88 1x6lA1 GLN 182 HE22 0.04 0.01 -0.01 -0.04 7.69 7.69 1x6lA1 ASN 183 H -0.01 0.46 -0.31 -0.55 8.53 8.13 1x6lA1 ASN 183 HA 0.07 0.19 0.67 -0.75 4.76 4.94 1x6lA1 ASN 183 HB2 0.06 0.04 0.03 -0.04 2.88 2.98 1x6lA1 ASN 183 HB3 0.07 -0.05 0.11 -0.04 2.79 2.88 1x6lA1 ASN 183 HD21 0.15 0.15 -0.17 -0.04 7.03 7.12 1x6lA1 ASN 183 HD22 0.13 -0.13 -0.05 -0.04 7.74 7.65 1x6lA1 LEU 184 H -0.04 0.48 -0.51 -0.55 8.37 7.75 1x6lA1 LEU 184 HA 0.04 0.18 0.88 -0.75 4.35 4.69 1x6lA1 LEU 184 HB2 -0.03 0.08 -0.11 -0.04 1.64 1.54 1x6lA1 LEU 184 HB3 0.03 0.01 -0.01 -0.04 1.64 1.64 1x6lA1 LEU 184 HG 0.01 0.00 -0.54 -0.04 1.64 1.08 1x6lA1 LEU 184 HD13 0.02 -0.04 -0.22 -0.04 0.93 0.65 1x6lA1 LEU 184 HD23 0.04 0.00 -0.22 -0.04 0.89 0.67 1x6lA1 THR 185 H 0.10 0.64 0.40 -0.55 8.28 8.88 1x6lA1 THR 185 HA 0.04 0.24 0.86 -0.75 4.39 4.78 1x6lA1 THR 185 HB 0.17 0.07 0.06 -0.04 4.32 4.58 1x6lA1 THR 185 HG23 0.08 0.07 -0.03 -0.04 1.22 1.30 1x6lA1 HIS 186 H 0.18 0.26 0.24 -0.55 8.41 8.54 1x6lA1 HIS 186 HA 0.05 0.37 0.96 -0.75 4.63 5.26 1x6lA1 HIS 186 HB2 0.07 -0.14 -0.05 -0.04 3.26 3.09 1x6lA1 HIS 186 HB3 0.05 -0.06 -0.13 -0.04 3.20 3.02 1x6lA1 HIS 186 HD2 0.22 -0.07 -0.18 -0.04 6.97 6.90 1x6lA1 HIS 186 HE1 0.06 0.08 -0.14 -0.04 7.75 7.71 1x6lA1 LEU 187 H 0.05 0.91 0.29 -0.55 8.37 9.07 1x6lA1 LEU 187 HA 0.01 0.14 0.97 -0.75 4.35 4.72 1x6lA1 LEU 187 HB2 0.01 0.05 -0.17 -0.04 1.64 1.48 1x6lA1 LEU 187 HB3 0.02 0.08 0.05 -0.04 1.64 1.76 1x6lA1 LEU 187 HG 0.06 -0.07 -0.31 -0.04 1.64 1.28 1x6lA1 LEU 187 HD13 0.06 0.01 -0.11 -0.04 0.93 0.85 1x6lA1 LEU 187 HD23 -0.06 0.01 -0.13 -0.04 0.89 0.66 1x6lA1 LEU 188 H -0.17 0.51 0.28 -0.55 8.37 8.44 1x6lA1 LEU 188 HA -0.01 0.32 0.97 -0.75 4.35 4.88 1x6lA1 LEU 188 HB2 -1.25 -0.10 0.03 -0.04 1.64 0.27 1x6lA1 LEU 188 HB3 -0.47 -0.00 -0.03 -0.04 1.64 1.09 1x6lA1 LEU 188 HG -0.14 0.07 -0.24 -0.04 1.64 1.29 1x6lA1 LEU 188 HD13 -0.57 -0.01 -0.23 -0.04 0.93 0.07 1x6lA1 LEU 188 HD23 -0.39 -0.01 -0.22 -0.04 0.89 0.23 1x6lA1 TYR 189 H 0.22 0.61 0.38 -0.55 8.29 8.95 1x6lA1 TYR 189 HA 0.20 0.12 0.57 -0.75 4.56 4.70 1x6lA1 TYR 189 HB2 0.31 0.17 0.02 -0.04 3.06 3.52 1x6lA1 TYR 189 HB3 0.15 -0.15 0.16 -0.04 2.98 3.10 1x6lA1 TYR 189 HD2 0.26 0.03 -0.15 -0.04 7.15 7.25 1x6lA1 TYR 189 HE2 0.35 0.03 -0.10 -0.04 6.85 7.09 1x6lA1 GLY 190 H -1.03 0.06 0.16 -0.55 8.43 7.08 1x6lA1 GLY 190 HA2 -0.43 0.10 0.47 -0.51 4.01 3.63 1x6lA1 GLY 190 HA3 -0.45 -0.72 0.70 -0.51 4.01 3.03 1x6lA1 PHE 191 H -0.03 0.45 -0.26 -0.55 8.34 7.95 1x6lA1 PHE 191 HA 0.20 0.59 0.59 -0.75 4.62 5.24 1x6lA1 PHE 191 HB2 0.17 0.08 0.28 -0.04 3.15 3.64 1x6lA1 PHE 191 HB3 0.15 0.10 -0.00 -0.04 3.06 3.26 1x6lA1 PHE 191 HD2 0.23 0.07 -0.20 -0.04 7.28 7.34 1x6lA1 PHE 191 HE2 0.27 -0.03 -0.14 -0.04 7.38 7.44 1x6lA1 PHE 191 HZ -0.19 -0.02 -0.09 -0.04 7.32 6.97 1x6lA1 ILE 192 H 0.27 0.66 0.29 -0.55 8.25 8.92 1x6lA1 ILE 192 HA 0.16 0.07 0.74 -0.75 4.18 4.40 1x6lA1 ILE 192 HB -0.04 -0.06 -0.02 -0.04 1.89 1.72 1x6lA1 ILE 192 HG12 0.15 -0.19 -0.10 -0.04 1.49 1.31 1x6lA1 ILE 192 HG13 -0.30 0.08 -0.05 -0.04 1.21 0.91 1x6lA1 ILE 192 HG23 -0.34 0.13 -0.00 -0.04 0.93 0.69 1x6lA1 ILE 192 HD13 0.32 0.03 -0.03 -0.04 0.88 1.15 1x6lA1 PRO 193 HA -0.08 0.11 0.73 -0.51 4.44 4.70 1x6lA1 PRO 193 HB2 -0.24 0.10 -0.05 -0.04 2.28 2.05 1x6lA1 PRO 193 HB3 -0.23 -0.00 0.02 -0.04 2.02 1.77 1x6lA1 PRO 193 HG2 -0.11 0.00 -0.32 -0.04 2.03 1.56 1x6lA1 PRO 193 HG3 -0.10 -0.00 -0.17 -0.04 2.03 1.71 1x6lA1 PRO 193 HD2 0.04 0.31 0.18 -0.04 3.68 4.16 1x6lA1 PRO 193 HD3 0.14 0.15 0.20 -0.04 3.65 4.10 1x6lA1 ILE 194 H -0.20 0.19 0.15 -0.55 8.25 7.84 1x6lA1 ILE 194 HA -0.11 0.19 0.66 -0.75 4.18 4.16 1x6lA1 ILE 194 HB -0.34 -0.05 0.06 -0.04 1.89 1.52 1x6lA1 ILE 194 HG12 0.01 0.08 -0.19 -0.04 1.49 1.35 1x6lA1 ILE 194 HG13 -0.23 -0.06 -0.23 -0.04 1.21 0.65 1x6lA1 ILE 194 HG23 -0.23 0.05 -0.23 -0.04 0.93 0.48 1x6lA1 ILE 194 HD13 -1.11 -0.00 -0.10 -0.04 0.88 -0.38 1x6lA1 CYS 195 H -0.15 0.92 0.17 -0.55 8.50 8.89 1x6lA1 CYS 195 HA -0.20 0.02 0.34 -0.75 4.58 3.99 1x6lA1 CYS 195 HB2 -0.13 0.03 0.10 -0.04 2.97 2.93 1x6lA1 CYS 195 HB3 -0.14 -0.02 -0.15 -0.04 2.97 2.62 1x6lA1 GLY 196 H -0.23 0.17 0.03 -0.55 8.43 7.85 1x6lA1 GLY 196 HA2 -0.27 -0.03 0.35 -0.51 4.01 3.55 1x6lA1 GLY 196 HA3 -0.39 0.13 0.49 -0.51 4.01 3.72 1x6lA1 GLY 197 H -0.11 0.16 0.03 -0.55 8.43 7.96 1x6lA1 GLY 197 HA2 -0.07 0.21 0.72 -0.51 4.01 4.36 1x6lA1 GLY 197 HA3 0.05 0.04 0.39 -0.51 4.01 3.97 1x6lA1 ASN 198 H 0.20 0.17 0.12 -0.55 8.53 8.47 1x6lA1 ASN 198 HA 0.02 -0.02 0.36 -0.75 4.76 4.36 1x6lA1 ASN 198 HB2 0.03 0.04 0.11 -0.04 2.88 3.02 1x6lA1 ASN 198 HB3 -0.01 0.06 0.02 -0.04 2.79 2.82 1x6lA1 ASN 198 HD21 0.04 0.04 0.03 -0.04 7.03 7.10 1x6lA1 ASN 198 HD22 0.03 0.04 0.04 -0.04 7.74 7.81 1x6lA1 GLY 199 H -0.01 0.08 0.15 -0.55 8.43 8.11 1x6lA1 GLY 199 HA2 0.05 0.02 0.34 -0.51 4.01 3.91 1x6lA1 GLY 199 HA3 0.02 0.18 0.50 -0.51 4.01 4.20 1x6lA1 ILE 200 H -0.02 0.40 -0.47 -0.55 8.25 7.61 1x6lA1 ILE 200 HA -0.15 0.23 0.84 -0.75 4.18 4.34 1x6lA1 ILE 200 HB -0.22 -0.03 -0.24 -0.04 1.89 1.36 1x6lA1 ILE 200 HG12 -0.52 0.06 -0.17 -0.04 1.49 0.82 1x6lA1 ILE 200 HG13 -0.22 0.06 -0.40 -0.04 1.21 0.61 1x6lA1 ILE 200 HG23 -0.63 0.02 -0.09 -0.04 0.93 0.19 1x6lA1 ILE 200 HD13 -0.33 -0.05 -0.02 -0.04 0.88 0.44 1x6lA1 ASN 201 H 0.07 0.42 -0.05 -0.55 8.53 8.43 1x6lA1 ASN 201 HA 0.00 0.12 0.78 -0.75 4.76 4.92 1x6lA1 ASN 201 HB2 0.05 0.28 0.11 -0.04 2.88 3.27 1x6lA1 ASN 201 HB3 0.07 -0.13 0.25 -0.04 2.79 2.94 1x6lA1 ASN 201 HD21 -0.26 0.41 -0.12 -0.04 7.03 7.02 1x6lA1 ASN 201 HD22 -0.21 0.37 -0.01 -0.04 7.74 7.85 1x6lA1 ASP 202 H 0.03 0.20 -0.19 -0.55 8.40 7.89 1x6lA1 ASP 202 HA -0.13 0.08 0.38 -0.75 4.63 4.20 1x6lA1 ASP 202 HB2 -0.02 0.05 -0.01 -0.04 2.71 2.68 1x6lA1 ASP 202 HB3 -0.07 0.09 0.02 -0.04 2.70 2.70 1x6lA1 SER 203 H -0.01 0.08 -0.33 -0.55 8.46 7.65 1x6lA1 SER 203 HA -0.03 0.14 0.37 -0.75 4.49 4.22 1x6lA1 SER 203 HB2 -0.07 0.06 0.02 -0.04 3.95 3.92 1x6lA1 SER 203 HB3 -0.11 0.04 0.05 -0.04 3.93 3.86 1x6lA1 LEU 204 H 0.08 0.37 -0.30 -0.55 8.37 7.98 1x6lA1 LEU 204 HA 0.11 0.06 0.47 -0.75 4.35 4.23 1x6lA1 LEU 204 HB2 0.29 0.22 0.12 -0.04 1.64 2.23 1x6lA1 LEU 204 HB3 0.23 -0.14 -0.11 -0.04 1.64 1.58 1x6lA1 LEU 204 HG 0.03 0.18 0.07 -0.04 1.64 1.87 1x6lA1 LEU 204 HD13 -0.08 0.03 -0.01 -0.04 0.93 0.82 1x6lA1 LEU 204 HD23 0.17 -0.04 -0.08 -0.04 0.89 0.90 1x6lA1 LYS 205 H 0.01 0.40 -0.37 -0.55 8.42 7.90 1x6lA1 LYS 205 HA 0.03 -0.06 0.41 -0.75 4.32 3.95 1x6lA1 LYS 205 HB2 -0.11 0.23 0.11 -0.04 1.87 2.06 1x6lA1 LYS 205 HB3 -0.12 -0.01 0.08 -0.04 1.79 1.70 1x6lA1 LYS 205 HG2 -0.63 -0.06 0.04 -0.04 1.46 0.77 1x6lA1 LYS 205 HG3 -0.52 -0.02 0.07 -0.04 1.46 0.95 1x6lA1 LYS 205 HD2 -0.26 0.05 0.10 -0.04 1.69 1.53 1x6lA1 LYS 205 HD3 -0.29 0.03 0.03 -0.04 1.68 1.41 1x6lA1 LYS 205 HE2 -0.92 0.01 -0.02 -0.04 2.99 2.02 1x6lA1 LYS 205 HE3 -0.99 -0.05 -0.08 -0.04 2.99 1.84 1x6lA1 GLU 206 H 0.05 0.34 -0.51 -0.55 8.60 7.93 1x6lA1 GLU 206 HA 0.04 0.09 0.48 -0.75 4.29 4.15 1x6lA1 GLU 206 HB2 0.10 0.08 0.06 -0.04 2.09 2.30 1x6lA1 GLU 206 HB3 0.10 -0.03 0.10 -0.04 1.99 2.11 1x6lA1 GLU 206 HG2 0.03 -0.00 0.04 -0.04 2.34 2.37 1x6lA1 GLU 206 HG3 0.08 0.01 0.05 -0.04 2.34 2.44 1x6lA1 ILE 207 H 0.09 0.45 -0.33 -0.55 8.25 7.92 1x6lA1 ILE 207 HA 0.08 0.15 0.90 -0.75 4.18 4.56 1x6lA1 ILE 207 HB 0.12 0.02 0.17 -0.04 1.89 2.16 1x6lA1 ILE 207 HG12 0.12 0.06 -0.08 -0.04 1.49 1.54 1x6lA1 ILE 207 HG13 0.13 -0.01 -0.11 -0.04 1.21 1.17 1x6lA1 ILE 207 HG23 0.08 0.01 -0.08 -0.04 0.93 0.90 1x6lA1 ILE 207 HD13 0.15 -0.02 -0.02 -0.04 0.88 0.95 1x6lA1 GLU 208 H 0.06 0.19 0.13 -0.55 8.60 8.43 1x6lA1 GLU 208 HA 0.05 0.02 0.38 -0.75 4.29 3.99 1x6lA1 GLU 208 HB2 0.04 0.06 0.16 -0.04 2.09 2.32 1x6lA1 GLU 208 HB3 0.04 -0.01 0.17 -0.04 1.99 2.14 1x6lA1 GLU 208 HG2 0.02 0.03 0.01 -0.04 2.34 2.36 1x6lA1 GLU 208 HG3 0.02 0.00 -0.20 -0.04 2.34 2.12 1x6lA1 GLY 209 H 0.06 0.15 0.23 -0.55 8.43 8.33 1x6lA1 GLY 209 HA2 0.07 -0.04 0.40 -0.51 4.01 3.93 1x6lA1 GLY 209 HA3 0.03 0.13 0.40 -0.51 4.01 4.07 1x6lA1 SER 210 H 0.10 0.62 -0.49 -0.55 8.46 8.14 1x6lA1 SER 210 HA 0.08 0.09 0.48 -0.75 4.49 4.39 1x6lA1 SER 210 HB2 0.10 0.02 -0.02 -0.04 3.95 4.01 1x6lA1 SER 210 HB3 0.17 0.20 0.14 -0.04 3.93 4.41 1x6lA1 PHE 211 H 0.26 0.26 -0.08 -0.55 8.34 8.22 1x6lA1 PHE 211 HA 0.04 0.11 0.41 -0.75 4.62 4.42 1x6lA1 PHE 211 HB2 0.02 0.00 -0.21 -0.04 3.15 2.92 1x6lA1 PHE 211 HB3 0.02 -0.03 0.01 -0.04 3.06 3.03 1x6lA1 PHE 211 HD2 -0.01 0.07 -0.11 -0.04 7.28 7.20 1x6lA1 PHE 211 HE2 -0.03 0.01 -0.17 -0.04 7.38 7.14 1x6lA1 PHE 211 HZ -0.04 -0.23 -0.13 -0.04 7.32 6.89 1x6lA1 GLN 212 H 0.19 0.06 -0.28 -0.55 8.47 7.91 1x6lA1 GLN 212 HA 0.00 0.05 0.38 -0.75 4.36 4.04 1x6lA1 GLN 212 HB2 0.07 0.11 0.06 -0.04 2.15 2.35 1x6lA1 GLN 212 HB3 0.05 0.05 0.02 -0.04 2.02 2.10 1x6lA1 GLN 212 HG2 0.09 0.07 0.03 -0.04 2.40 2.55 1x6lA1 GLN 212 HG3 0.20 -0.01 0.01 -0.04 2.39 2.54 1x6lA1 GLN 212 HE21 0.07 -0.07 0.10 -0.04 6.97 7.02 1x6lA1 GLN 212 HE22 0.07 0.08 0.05 -0.04 7.69 7.85 1x6lA1 ALA 213 H 0.07 0.35 -0.31 -0.55 8.40 7.96 1x6lA1 ALA 213 HA 0.04 0.03 0.47 -0.75 4.34 4.12 1x6lA1 ALA 213 HB3 0.07 0.07 0.17 -0.04 1.41 1.67 1x6lA1 LEU 214 H 0.05 0.39 -0.15 -0.55 8.37 8.12 1x6lA1 LEU 214 HA 0.01 0.10 0.49 -0.75 4.35 4.19 1x6lA1 LEU 214 HB2 -0.33 -0.01 0.13 -0.04 1.64 1.40 1x6lA1 LEU 214 HB3 -0.30 0.11 0.15 -0.04 1.64 1.56 1x6lA1 LEU 214 HG -0.23 -0.06 -0.19 -0.04 1.64 1.11 1x6lA1 LEU 214 HD13 -0.22 -0.01 -0.12 -0.04 0.93 0.53 1x6lA1 LEU 214 HD23 -0.28 0.05 0.00 -0.04 0.89 0.61 1x6lA1 GLN 215 H -0.25 0.42 -0.20 -0.55 8.47 7.90 1x6lA1 GLN 215 HA -0.19 -0.02 0.32 -0.75 4.36 3.72 1x6lA1 GLN 215 HB2 -0.13 0.14 0.12 -0.04 2.15 2.24 1x6lA1 GLN 215 HB3 -0.12 -0.05 0.02 -0.04 2.02 1.83 1x6lA1 GLN 215 HG2 -0.77 0.30 0.00 -0.04 2.40 1.89 1x6lA1 GLN 215 HG3 -0.29 -0.09 -0.02 -0.04 2.39 1.94 1x6lA1 GLN 215 HE21 -0.59 0.23 -0.10 -0.04 6.97 6.48 1x6lA1 GLN 215 HE22 -1.28 0.16 0.04 -0.04 7.69 6.57 1x6lA1 ARG 216 H -0.03 0.43 -0.27 -0.55 8.46 8.04 1x6lA1 ARG 216 HA 0.00 0.00 0.47 -0.75 4.34 4.06 1x6lA1 ARG 216 HB2 0.03 0.16 0.17 -0.04 1.90 2.23 1x6lA1 ARG 216 HB3 0.03 -0.06 0.01 -0.04 1.80 1.74 1x6lA1 ARG 216 HG2 0.01 -0.07 0.02 -0.04 1.67 1.58 1x6lA1 ARG 216 HG3 0.01 0.23 0.07 -0.04 1.67 1.94 1x6lA1 ARG 216 HD2 0.02 0.02 0.03 -0.04 3.22 3.25 1x6lA1 ARG 216 HD3 0.01 -0.02 0.01 -0.04 3.22 3.18 1x6lA1 SER 217 H 0.03 0.46 -0.00 -0.55 8.46 8.40 1x6lA1 SER 217 HA 0.10 0.26 0.70 -0.75 4.49 4.79 1x6lA1 SER 217 HB2 0.04 -0.01 0.20 -0.04 3.95 4.14 1x6lA1 SER 217 HB3 0.10 -0.12 0.16 -0.04 3.93 4.03 1x6lA1 CYS 218 H -0.03 0.57 -0.26 -0.55 8.50 8.23 1x6lA1 CYS 218 HA 0.03 0.10 0.64 -0.75 4.58 4.60 1x6lA1 CYS 218 HB2 -0.10 0.05 0.03 -0.04 2.97 2.91 1x6lA1 CYS 218 HB3 -0.07 -0.03 0.10 -0.04 2.97 2.93 1x6lA1 GLN 219 H 0.02 0.34 -0.60 -0.55 8.47 7.69 1x6lA1 GLN 219 HA -0.00 -0.01 0.45 -0.75 4.36 4.04 1x6lA1 GLN 219 HB2 0.01 0.16 0.20 -0.04 2.15 2.48 1x6lA1 GLN 219 HB3 0.03 -0.08 0.16 -0.04 2.02 2.09 1x6lA1 GLN 219 HG2 0.02 -0.04 -0.00 -0.04 2.40 2.34 1x6lA1 GLN 219 HG3 0.01 0.00 -0.17 -0.04 2.39 2.19 1x6lA1 GLN 219 HE21 0.01 -0.03 -0.00 -0.04 6.97 6.90 1x6lA1 GLN 219 HE22 0.01 -0.01 0.00 -0.04 7.69 7.66 1x6lA1 GLY 220 H 0.00 0.12 0.24 -0.55 8.43 8.25 1x6lA1 GLY 220 HA2 0.01 -0.03 0.32 -0.51 4.01 3.81 1x6lA1 GLY 220 HA3 0.02 0.07 0.46 -0.51 4.01 4.05 1x6lA1 ARG 221 H 0.01 0.52 -0.29 -0.55 8.46 8.14 1x6lA1 ARG 221 HA 0.04 0.14 0.80 -0.75 4.34 4.56 1x6lA1 ARG 221 HB2 0.07 -0.03 -0.19 -0.04 1.90 1.72 1x6lA1 ARG 221 HB3 0.02 -0.01 -0.04 -0.04 1.80 1.73 1x6lA1 ARG 221 HG2 0.03 0.09 -0.11 -0.04 1.67 1.64 1x6lA1 ARG 221 HG3 0.09 -0.01 0.02 -0.04 1.67 1.73 1x6lA1 ARG 221 HD2 0.24 -0.09 -0.05 -0.04 3.22 3.29 1x6lA1 ARG 221 HD3 0.05 -0.07 -0.10 -0.04 3.22 3.05 1x6lA1 GLU 222 H 0.02 0.14 0.09 -0.55 8.60 8.31 1x6lA1 GLU 222 HA 0.00 0.01 0.40 -0.75 4.29 3.95 1x6lA1 GLU 222 HB2 0.03 0.01 0.05 -0.04 2.09 2.13 1x6lA1 GLU 222 HB3 0.04 0.07 0.01 -0.04 1.99 2.06 1x6lA1 GLU 222 HG2 0.02 -0.02 -0.00 -0.04 2.34 2.30 1x6lA1 GLU 222 HG3 0.02 0.02 0.06 -0.04 2.34 2.40 1x6lA1 ASP 223 H -0.01 0.05 0.13 -0.55 8.40 8.02 1x6lA1 ASP 223 HA -0.20 0.02 0.16 -0.75 4.63 3.85 1x6lA1 ASP 223 HB2 0.04 -0.01 0.03 -0.04 2.71 2.73 1x6lA1 ASP 223 HB3 -0.51 0.05 0.03 -0.04 2.70 2.22 1x6lA1 PHE 224 H -0.49 0.70 0.19 -0.55 8.34 8.19 1x6lA1 PHE 224 HA -0.11 -0.01 0.26 -0.75 4.62 4.01 1x6lA1 PHE 224 HB2 -0.04 0.27 0.04 -0.04 3.15 3.38 1x6lA1 PHE 224 HB3 -0.03 0.00 0.14 -0.04 3.06 3.13 1x6lA1 PHE 224 HD2 -0.16 0.03 -0.21 -0.04 7.28 6.90 1x6lA1 PHE 224 HE2 -0.18 0.06 -0.00 -0.04 7.38 7.21 1x6lA1 PHE 224 HZ -0.87 0.00 -0.02 -0.04 7.32 6.39 1x6lA1 LYS 225 H -0.02 0.27 -0.25 -0.55 8.42 7.87 1x6lA1 LYS 225 HA 0.06 0.16 0.73 -0.75 4.32 4.51 1x6lA1 LYS 225 HB2 0.01 0.13 0.02 -0.04 1.87 1.98 1x6lA1 LYS 225 HB3 0.02 0.08 0.03 -0.04 1.79 1.87 1x6lA1 LYS 225 HG2 0.04 0.08 -0.06 -0.04 1.46 1.48 1x6lA1 LYS 225 HG3 0.05 0.02 -0.22 -0.04 1.46 1.27 1x6lA1 LYS 225 HD2 0.04 -0.13 0.02 -0.04 1.69 1.59 1x6lA1 LYS 225 HD3 0.05 0.04 0.01 -0.04 1.68 1.74 1x6lA1 LYS 225 HE2 0.03 0.05 -0.01 -0.04 2.99 3.02 1x6lA1 LYS 225 HE3 0.04 -0.04 -0.02 -0.04 2.99 2.92 1x6lA1 ILE 226 H -0.08 0.13 0.11 -0.55 8.25 7.86 1x6lA1 ILE 226 HA -0.10 0.10 0.77 -0.75 4.18 4.19 1x6lA1 ILE 226 HB -0.29 0.08 0.09 -0.04 1.89 1.73 1x6lA1 ILE 226 HG12 -0.22 -0.06 -0.14 -0.04 1.49 1.03 1x6lA1 ILE 226 HG13 -0.23 0.02 -0.20 -0.04 1.21 0.75 1x6lA1 ILE 226 HG23 -0.10 -0.01 -0.09 -0.04 0.93 0.69 1x6lA1 ILE 226 HD13 -0.68 0.00 -0.06 -0.04 0.88 0.10 1x6lA1 SER 227 H -0.19 0.49 0.18 -0.55 8.46 8.39 1x6lA1 SER 227 HA -0.75 0.16 0.52 -0.75 4.49 3.67 1x6lA1 SER 227 HB2 -0.15 0.08 -0.33 -0.04 3.95 3.51 1x6lA1 SER 227 HB3 -0.13 -0.05 -0.22 -0.04 3.93 3.49 1x6lA1 ILE 228 H -0.07 0.26 0.09 -0.55 8.25 7.98 1x6lA1 ILE 228 HA 0.11 0.14 0.86 -0.75 4.18 4.54 1x6lA1 ILE 228 HB 0.19 0.04 0.03 -0.04 1.89 2.11 1x6lA1 ILE 228 HG12 0.22 0.03 -0.08 -0.04 1.49 1.61 1x6lA1 ILE 228 HG13 0.23 -0.01 -0.29 -0.04 1.21 1.10 1x6lA1 ILE 228 HG23 0.01 -0.05 -0.29 -0.04 0.93 0.56 1x6lA1 ILE 228 HD13 -0.14 0.02 -0.10 -0.04 0.88 0.61 1x6lA1 HIS 229 H 0.23 0.21 0.12 -0.55 8.41 8.42 1x6lA1 HIS 229 HA 0.04 0.09 0.37 -0.75 4.63 4.38 1x6lA1 HIS 229 HB2 0.10 0.09 0.15 -0.04 3.26 3.56 1x6lA1 HIS 229 HB3 0.11 -0.06 0.11 -0.04 3.20 3.31 1x6lA1 HIS 229 HD2 0.02 0.03 -0.03 -0.04 6.97 6.94 1x6lA1 HIS 229 HE1 0.07 -0.06 -0.02 -0.04 7.75 7.69 1x6lA1 ASP 230 H 0.18 0.07 -0.14 -0.55 8.40 7.96 1x6lA1 ASP 230 HA 0.12 0.32 0.88 -0.75 4.63 5.20 1x6lA1 ASP 230 HB2 0.04 0.07 -0.06 -0.04 2.71 2.72 1x6lA1 ASP 230 HB3 0.14 -0.06 0.15 -0.04 2.70 2.89 1x6lA1 PRO 231 HA 0.02 0.02 0.31 -0.51 4.44 4.27 1x6lA1 PRO 231 HB2 0.13 0.12 -0.02 -0.04 2.28 2.46 1x6lA1 PRO 231 HB3 0.12 0.09 -0.05 -0.04 2.02 2.14 1x6lA1 PRO 231 HG2 0.13 0.30 0.01 -0.04 2.03 2.44 1x6lA1 PRO 231 HG3 0.16 0.01 -0.04 -0.04 2.03 2.12 1x6lA1 PRO 231 HD2 0.13 0.10 0.17 -0.04 3.68 4.03 1x6lA1 PRO 231 HD3 0.14 0.36 -0.30 -0.04 3.65 3.81 1x6lA1 PHE 232 H 0.26 0.11 -0.32 -0.55 8.34 7.83 1x6lA1 PHE 232 HA 0.05 0.20 0.44 -0.75 4.62 4.55 1x6lA1 PHE 232 HB2 0.07 0.11 0.05 -0.04 3.15 3.34 1x6lA1 PHE 232 HB3 0.13 -0.10 0.06 -0.04 3.06 3.11 1x6lA1 PHE 232 HD2 0.16 0.03 -0.09 -0.04 7.28 7.35 1x6lA1 PHE 232 HE2 0.12 0.07 -0.08 -0.04 7.38 7.45 1x6lA1 PHE 232 HZ 0.07 0.03 -0.03 -0.04 7.32 7.35 1x6lA1 ALA 233 H 0.24 0.11 -0.07 -0.55 8.40 8.14 1x6lA1 ALA 233 HA -0.20 0.09 0.46 -0.75 4.34 3.94 1x6lA1 ALA 233 HB3 0.02 0.03 0.09 -0.04 1.41 1.51 1x6lA1 ALA 234 H -0.02 0.47 -0.23 -0.55 8.40 8.08 1x6lA1 ALA 234 HA -0.02 -0.07 0.52 -0.75 4.34 4.02 1x6lA1 ALA 234 HB3 -0.51 0.01 -0.01 -0.04 1.41 0.86 1x6lA1 LEU 235 H -0.15 0.43 -0.11 -0.55 8.37 7.99 1x6lA1 LEU 235 HA -0.10 0.38 0.65 -0.75 4.35 4.53 1x6lA1 LEU 235 HB2 -0.09 0.08 -0.05 -0.04 1.64 1.54 1x6lA1 LEU 235 HB3 0.04 0.05 0.07 -0.04 1.64 1.76 1x6lA1 LEU 235 HG -0.68 -0.01 -0.49 -0.04 1.64 0.42 1x6lA1 LEU 235 HD13 -0.47 -0.00 -0.14 -0.04 0.93 0.28 1x6lA1 LEU 235 HD23 0.10 0.02 -0.04 -0.04 0.89 0.92 1x6lA1 GLN 236 H -0.20 0.31 0.16 -0.55 8.47 8.20 1x6lA1 GLN 236 HA -0.05 0.29 1.04 -0.75 4.36 4.89 1x6lA1 GLN 236 HB2 0.05 -0.14 0.09 -0.04 2.15 2.10 1x6lA1 GLN 236 HB3 0.12 0.09 0.12 -0.04 2.02 2.31 1x6lA1 GLN 236 HG2 0.08 0.07 -0.19 -0.04 2.40 2.32 1x6lA1 GLN 236 HG3 0.03 -0.08 -0.25 -0.04 2.39 2.05 1x6lA1 GLN 236 HE21 0.12 0.28 -0.26 -0.04 6.97 7.07 1x6lA1 GLN 236 HE22 0.10 0.09 -0.10 -0.04 7.69 7.74 1x6lA1 LYS 237 H -0.59 0.38 0.17 -0.55 8.42 7.82 1x6lA1 LYS 237 HA -0.56 0.06 0.53 -0.75 4.32 3.59 1x6lA1 LYS 237 HB2 -1.11 -0.06 -0.03 -0.04 1.87 0.62 1x6lA1 LYS 237 HB3 -0.37 -0.06 0.10 -0.04 1.79 1.41 1x6lA1 LYS 237 HG2 -0.12 0.20 -0.14 -0.04 1.46 1.36 1x6lA1 LYS 237 HG3 -0.05 -0.01 0.02 -0.04 1.46 1.38 1x6lA1 LYS 237 HD2 -0.02 -0.11 -0.07 -0.04 1.69 1.46 1x6lA1 LYS 237 HD3 -0.19 -0.03 -0.05 -0.04 1.68 1.36 1x6lA1 LYS 237 HE2 0.28 -0.02 -0.02 -0.04 2.99 3.19 1x6lA1 LYS 237 HE3 0.08 -0.02 -0.06 -0.04 2.99 2.96 1x6lA1 ALA 238 H -0.05 0.10 0.20 -0.55 8.40 8.10 1x6lA1 ALA 238 HA -0.04 0.22 0.47 -0.75 4.34 4.23 1x6lA1 ALA 238 HB3 0.02 -0.01 0.12 -0.04 1.41 1.50 1x6lA1 GLN 239 H -0.05 0.48 0.14 -0.55 8.47 8.50 1x6lA1 GLN 239 HA -0.04 0.13 0.64 -0.75 4.36 4.33 1x6lA1 GLN 239 HB2 -0.07 0.07 -0.09 -0.04 2.15 2.02 1x6lA1 GLN 239 HB3 -0.06 -0.10 0.01 -0.04 2.02 1.82 1x6lA1 GLN 239 HG2 -0.09 0.21 -0.52 -0.04 2.40 1.95 1x6lA1 GLN 239 HG3 -0.07 -0.11 -0.19 -0.04 2.39 1.97 1x6lA1 GLN 239 HE21 -0.08 0.04 -0.04 -0.04 6.97 6.84 1x6lA1 GLN 239 HE22 -0.12 -0.06 -0.10 -0.04 7.69 7.37 1x6lA1 LYS 240 H -0.05 0.11 0.05 -0.55 8.42 7.98 1x6lA1 LYS 240 HA -0.03 -0.01 0.31 -0.75 4.32 3.84 1x6lA1 LYS 240 HB2 -0.04 0.01 0.10 -0.04 1.87 1.89 1x6lA1 LYS 240 HB3 -0.06 -0.03 0.07 -0.04 1.79 1.73 1x6lA1 LYS 240 HG2 -0.05 0.07 -0.20 -0.04 1.46 1.24 1x6lA1 LYS 240 HG3 -0.03 -0.03 0.01 -0.04 1.46 1.36 1x6lA1 LYS 240 HD2 -0.04 -0.02 -0.02 -0.04 1.69 1.57 1x6lA1 LYS 240 HD3 -0.05 0.01 -0.05 -0.04 1.68 1.55 1x6lA1 LYS 240 HE2 -0.04 0.05 -0.06 -0.04 2.99 2.90 1x6lA1 LYS 240 HE3 -0.03 -0.02 -0.03 -0.04 2.99 2.87 1x6lA1 GLY 241 H -0.04 0.08 0.12 -0.55 8.43 8.05 1x6lA1 GLY 241 HA2 -0.05 0.03 0.37 -0.51 4.01 3.85 1x6lA1 GLY 241 HA3 -0.07 0.22 0.66 -0.51 4.01 4.32 1x6lA1 VAL 242 H -0.05 0.59 -0.46 -0.55 8.24 7.77 1x6lA1 VAL 242 HA -0.04 0.12 0.77 -0.75 4.13 4.22 1x6lA1 VAL 242 HB -0.03 0.06 0.15 -0.04 2.12 2.26 1x6lA1 VAL 242 HG13 -0.04 0.00 -0.21 -0.04 0.97 0.69 1x6lA1 VAL 242 HG23 -0.05 -0.05 -0.09 -0.04 0.95 0.72 1x6lA1 THR 243 H -0.03 0.08 -0.05 -0.55 8.28 7.73 1x6lA1 THR 243 HA -0.00 0.21 0.95 -0.75 4.39 4.79 1x6lA1 THR 243 HB 0.02 0.01 0.01 -0.04 4.32 4.32 1x6lA1 THR 243 HG23 -0.01 -0.00 -0.31 -0.04 1.22 0.86 1x6lA1 ALA 244 H -0.03 0.04 -0.01 -0.55 8.40 7.85 1x6lA1 ALA 244 HA 0.06 0.05 0.42 -0.75 4.34 4.11 1x6lA1 ALA 244 HB3 -0.11 0.01 0.05 -0.04 1.41 1.32 1x6lA1 TRP 245 H 0.32 0.10 0.19 -0.55 7.97 8.04 1x6lA1 TRP 245 HA 0.01 0.14 0.35 -0.75 4.62 4.37 1x6lA1 TRP 245 HB2 0.01 0.04 0.10 -0.04 3.23 3.33 1x6lA1 TRP 245 HB3 0.01 -0.01 0.17 -0.04 3.23 3.36 1x6lA1 TRP 245 HD1 0.00 -0.02 0.09 -0.04 7.22 7.25 1x6lA1 TRP 245 HE1 0.01 0.01 0.01 -0.04 10.20 10.18 1x6lA1 TRP 245 HE3 0.00 0.03 -0.17 -0.04 7.59 7.41 1x6lA1 TRP 245 HZ2 0.01 -0.01 -0.01 -0.04 7.44 7.39 1x6lA1 TRP 245 HZ3 -0.00 0.01 -0.04 -0.04 7.13 7.05 1x6lA1 TRP 245 HH2 -0.01 0.00 -0.01 -0.04 7.19 7.13 1x6lA1 ASP 246 H -1.04 -0.06 -0.35 -0.55 8.40 6.41 1x6lA1 ASP 246 HA -0.68 0.31 0.85 -0.75 4.63 4.37 1x6lA1 ASP 246 HB2 -0.95 0.04 0.13 -0.04 2.71 1.88 1x6lA1 ASP 246 HB3 -3.14 -0.03 -0.03 -0.04 2.70 -0.54 1x6lA1 ASP 247 H -0.25 0.41 -0.40 -0.55 8.40 7.61 1x6lA1 ASP 247 HA -0.22 0.04 0.42 -0.75 4.63 4.11 1x6lA1 ASP 247 HB2 -0.10 0.15 -0.11 -0.04 2.71 2.60 1x6lA1 ASP 247 HB3 -0.09 0.06 -0.12 -0.04 2.70 2.51 1x6lA1 PRO 248 HA -0.22 0.11 0.44 -0.51 4.44 4.26 1x6lA1 PRO 248 HB2 -1.10 0.04 -0.03 -0.04 2.28 1.15 1x6lA1 PRO 248 HB3 -0.43 0.02 0.06 -0.04 2.02 1.63 1x6lA1 PRO 248 HG2 -0.71 -0.09 0.11 -0.04 2.03 1.30 1x6lA1 PRO 248 HG3 -0.61 0.01 0.07 -0.04 2.03 1.46 1x6lA1 PRO 248 HD2 -0.19 0.05 0.20 -0.04 3.68 3.70 1x6lA1 PRO 248 HD3 -0.29 0.17 0.19 -0.04 3.65 3.68 1x6lA1 TYR 249 H -0.24 0.11 -0.08 -0.55 8.29 7.52 1x6lA1 TYR 249 HA 0.07 0.24 0.91 -0.75 4.56 5.02 1x6lA1 TYR 249 HB2 0.11 -0.03 0.06 -0.04 3.06 3.16 1x6lA1 TYR 249 HB3 0.15 0.01 -0.06 -0.04 2.98 3.04 1x6lA1 TYR 249 HD2 0.23 0.10 -0.20 -0.04 7.15 7.24 1x6lA1 TYR 249 HE2 -0.01 0.00 -0.26 -0.04 6.85 6.54 1x6lA1 LYS 250 H 0.07 0.55 0.07 -0.55 8.42 8.57 1x6lA1 LYS 250 HA -0.01 0.14 0.78 -0.75 4.32 4.49 1x6lA1 LYS 250 HB2 -0.05 0.02 -0.41 -0.04 1.87 1.38 1x6lA1 LYS 250 HB3 -0.06 -0.06 -0.12 -0.04 1.79 1.52 1x6lA1 LYS 250 HG2 -0.03 -0.05 -0.31 -0.04 1.46 1.03 1x6lA1 LYS 250 HG3 -0.02 0.05 -0.47 -0.04 1.46 0.99 1x6lA1 LYS 250 HD2 -0.01 0.10 -0.12 -0.04 1.69 1.61 1x6lA1 LYS 250 HD3 -0.02 -0.11 -0.18 -0.04 1.68 1.33 1x6lA1 LYS 250 HE2 -0.04 0.08 -0.19 -0.04 2.99 2.80 1x6lA1 LYS 250 HE3 -0.04 0.20 -0.13 -0.04 2.99 2.98 1x6lA1 GLY 251 H -0.10 0.53 -0.06 -0.55 8.43 8.27 1x6lA1 GLY 251 HA2 -0.13 0.11 0.27 -0.51 4.01 3.75 1x6lA1 GLY 251 HA3 -0.12 -0.05 -0.02 -0.51 4.01 3.31 1x6lA1 ASN 252 H 0.01 0.55 0.31 -0.55 8.53 8.85 1x6lA1 ASN 252 HA -0.02 -0.07 0.39 -0.75 4.76 4.31 1x6lA1 ASN 252 HB2 0.37 0.00 0.16 -0.04 2.88 3.37 1x6lA1 ASN 252 HB3 0.35 -0.05 -0.00 -0.04 2.79 3.04 1x6lA1 ASN 252 HD21 0.22 0.16 0.09 -0.04 7.03 7.47 1x6lA1 ASN 252 HD22 0.55 -0.09 -0.04 -0.04 7.74 8.12 1x6lA1 PHE 253 H 0.18 0.72 0.15 -0.55 8.34 8.84 1x6lA1 PHE 253 HA -0.53 -0.03 0.39 -0.75 4.62 3.71 1x6lA1 PHE 253 HB2 -0.24 0.28 0.16 -0.04 3.15 3.30 1x6lA1 PHE 253 HB3 -0.27 0.00 -0.07 -0.04 3.06 2.68 1x6lA1 PHE 253 HD2 -0.89 -0.05 -0.04 -0.04 7.28 6.25 1x6lA1 PHE 253 HE2 -1.38 -0.04 -0.06 -0.04 7.38 5.85 1x6lA1 PHE 253 HZ -0.04 -0.02 -0.06 -0.04 7.32 7.16 1x6lA1 GLY 254 H -0.00 0.62 -0.35 -0.55 8.43 8.15 1x6lA1 GLY 254 HA2 0.01 -0.01 0.25 -0.51 4.01 3.75 1x6lA1 GLY 254 HA3 0.01 0.17 -0.06 -0.51 4.01 3.61 1x6lA1 GLN 255 H -0.13 0.46 -0.28 -0.55 8.47 7.97 1x6lA1 GLN 255 HA -0.14 0.10 0.38 -0.75 4.36 3.95 1x6lA1 GLN 255 HB2 -0.16 0.01 0.06 -0.04 2.15 2.03 1x6lA1 GLN 255 HB3 -0.15 -0.07 -0.08 -0.04 2.02 1.67 1x6lA1 GLN 255 HG2 -0.10 0.19 -0.10 -0.04 2.40 2.36 1x6lA1 GLN 255 HG3 -0.09 0.15 -0.12 -0.04 2.39 2.29 1x6lA1 GLN 255 HE21 -0.08 -0.22 -0.01 -0.04 6.97 6.62 1x6lA1 GLN 255 HE22 -0.08 0.73 0.01 -0.04 7.69 8.31 1x6lA1 LEU 256 H -0.36 0.65 -0.15 -0.55 8.37 7.96 1x6lA1 LEU 256 HA -0.31 -0.01 0.37 -0.75 4.35 3.65 1x6lA1 LEU 256 HB2 -1.06 0.11 0.08 -0.04 1.64 0.73 1x6lA1 LEU 256 HB3 -0.64 0.02 -0.05 -0.04 1.64 0.94 1x6lA1 LEU 256 HG -0.30 0.13 -0.00 -0.04 1.64 1.43 1x6lA1 LEU 256 HD13 -0.16 -0.04 -0.17 -0.04 0.93 0.52 1x6lA1 LEU 256 HD23 -0.22 -0.02 -0.08 -0.04 0.89 0.52 1x6lA1 MET 257 H -0.54 0.44 -0.44 -0.55 8.47 7.39 1x6lA1 MET 257 HA -0.36 0.10 0.34 -0.75 4.52 3.84 1x6lA1 MET 257 HB2 -0.19 0.26 0.15 -0.04 2.15 2.32 1x6lA1 MET 257 HB3 -0.10 -0.14 -0.10 -0.04 2.03 1.65 1x6lA1 MET 257 HG2 -0.11 0.08 -0.17 -0.04 2.63 2.39 1x6lA1 MET 257 HG3 -0.74 0.19 -0.00 -0.04 2.56 1.97 1x6lA1 MET 257 HE3 0.02 -0.01 -0.12 -0.04 2.10 1.95 1x6lA1 ALA 258 H -0.20 0.38 -0.15 -0.55 8.40 7.89 1x6lA1 ALA 258 HA -0.13 0.14 0.37 -0.75 4.34 3.96 1x6lA1 ALA 258 HB3 -0.13 0.04 0.03 -0.04 1.41 1.32 1x6lA1 LEU 259 H -0.17 0.40 -0.38 -0.55 8.37 7.68 1x6lA1 LEU 259 HA -0.03 0.05 0.50 -0.75 4.35 4.12 1x6lA1 LEU 259 HB2 -0.12 0.03 0.05 -0.04 1.64 1.56 1x6lA1 LEU 259 HB3 -0.13 0.14 0.10 -0.04 1.64 1.71 1x6lA1 LEU 259 HG 0.06 0.03 -0.12 -0.04 1.64 1.56 1x6lA1 LEU 259 HD13 0.04 -0.00 0.03 -0.04 0.93 0.96 1x6lA1 LEU 259 HD23 -0.10 -0.03 -0.08 -0.04 0.89 0.64 1x6lA1 LYS 260 H -0.12 0.48 -0.23 -0.55 8.42 8.00 1x6lA1 LYS 260 HA 0.00 0.13 0.28 -0.75 4.32 3.98 1x6lA1 LYS 260 HB2 -0.08 0.08 0.19 -0.04 1.87 2.02 1x6lA1 LYS 260 HB3 -0.02 0.05 -0.05 -0.04 1.79 1.73 1x6lA1 LYS 260 HG2 0.01 -0.10 0.05 -0.04 1.46 1.37 1x6lA1 LYS 260 HG3 0.05 0.04 0.11 -0.04 1.46 1.62 1x6lA1 LYS 260 HD2 0.01 -0.07 0.05 -0.04 1.69 1.64 1x6lA1 LYS 260 HD3 0.01 0.05 0.08 -0.04 1.68 1.78 1x6lA1 LYS 260 HE2 0.01 0.15 0.09 -0.04 2.99 3.19 1x6lA1 LYS 260 HE3 0.02 0.02 0.13 -0.04 2.99 3.12 1x6lA1 GLN 261 H -0.08 0.23 -0.47 -0.55 8.47 7.60 1x6lA1 GLN 261 HA -0.05 0.06 0.37 -0.75 4.36 3.98 1x6lA1 GLN 261 HB2 -0.09 0.07 0.01 -0.04 2.15 2.10 1x6lA1 GLN 261 HB3 -0.08 -0.06 -0.02 -0.04 2.02 1.82 1x6lA1 GLN 261 HG2 -0.08 0.17 0.04 -0.04 2.40 2.49 1x6lA1 GLN 261 HG3 -0.10 0.21 -0.02 -0.04 2.39 2.45 1x6lA1 GLN 261 HE21 -0.01 -0.11 -0.19 -0.04 6.97 6.62 1x6lA1 GLN 261 HE22 -0.02 0.30 -0.06 -0.04 7.69 7.87 1x6lA1 ALA 262 H -0.10 0.24 -0.42 -0.55 8.40 7.58 1x6lA1 ALA 262 HA -0.19 0.06 0.59 -0.75 4.34 4.04 1x6lA1 ALA 262 HB3 -0.25 -0.05 -0.08 -0.04 1.41 0.98 1x6lA1 HIS 263 H -0.03 0.50 -0.19 -0.55 8.41 8.14 1x6lA1 HIS 263 HA -0.02 0.12 0.84 -0.75 4.63 4.81 1x6lA1 HIS 263 HB2 -0.03 0.06 0.11 -0.04 3.26 3.36 1x6lA1 HIS 263 HB3 -0.02 -0.08 0.09 -0.04 3.20 3.15 1x6lA1 HIS 263 HD2 -0.04 0.06 -0.05 -0.04 6.97 6.90 1x6lA1 HIS 263 HE1 -0.00 -0.07 -0.06 -0.04 7.75 7.57 1x6lA1 PRO 264 HA 0.00 0.20 0.46 -0.51 4.44 4.59 1x6lA1 PRO 264 HB2 -0.00 -0.07 0.02 -0.04 2.28 2.18 1x6lA1 PRO 264 HB3 -0.01 0.00 0.09 -0.04 2.02 2.06 1x6lA1 PRO 264 HG2 -0.03 -0.05 0.02 -0.04 2.03 1.93 1x6lA1 PRO 264 HG3 -0.03 0.17 0.02 -0.04 2.03 2.15 1x6lA1 PRO 264 HD2 -0.02 -0.01 0.05 -0.04 3.68 3.67 1x6lA1 PRO 264 HD3 -0.07 0.18 -0.80 -0.04 3.65 2.92 1x6lA1 ASP 265 H 0.04 0.02 -0.32 -0.55 8.40 7.59 1x6lA1 ASP 265 HA 0.01 0.15 0.59 -0.75 4.63 4.62 1x6lA1 ASP 265 HB2 0.04 -0.02 0.01 -0.04 2.71 2.69 1x6lA1 ASP 265 HB3 0.02 -0.01 0.07 -0.04 2.70 2.74 1x6lA1 LEU 266 H 0.05 0.30 -0.26 -0.55 8.37 7.91 1x6lA1 LEU 266 HA -0.03 0.06 0.41 -0.75 4.35 4.03 1x6lA1 LEU 266 HB2 -0.00 -0.04 0.03 -0.04 1.64 1.59 1x6lA1 LEU 266 HB3 0.03 0.17 0.05 -0.04 1.64 1.86 1x6lA1 LEU 266 HG -0.02 -0.03 -0.55 -0.04 1.64 1.01 1x6lA1 LEU 266 HD13 -0.05 0.03 -0.39 -0.04 0.93 0.48 1x6lA1 LEU 266 HD23 -0.06 -0.04 -0.18 -0.04 0.89 0.58 1x6lA1 LYS 267 H -0.15 0.51 0.26 -0.55 8.42 8.48 1x6lA1 LYS 267 HA -0.04 0.21 0.77 -0.75 4.32 4.51 1x6lA1 LYS 267 HB2 -0.68 -0.10 0.27 -0.04 1.87 1.32 1x6lA1 LYS 267 HB3 -0.14 -0.09 -0.02 -0.04 1.79 1.49 1x6lA1 LYS 267 HG2 -0.24 0.20 0.10 -0.04 1.46 1.49 1x6lA1 LYS 267 HG3 -0.32 -0.11 0.00 -0.04 1.46 1.00 1x6lA1 LYS 267 HD2 -0.02 -0.06 0.01 -0.04 1.69 1.58 1x6lA1 LYS 267 HD3 -0.04 0.14 -0.12 -0.04 1.68 1.62 1x6lA1 LYS 267 HE2 0.01 -0.10 -0.03 -0.04 2.99 2.84 1x6lA1 LYS 267 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.94 1x6lA1 ILE 268 H 0.07 0.37 0.17 -0.55 8.25 8.30 1x6lA1 ILE 268 HA 0.10 0.23 1.00 -0.75 4.18 4.75 1x6lA1 ILE 268 HB 0.13 0.20 0.16 -0.04 1.89 2.34 1x6lA1 ILE 268 HG12 0.02 -0.09 -0.18 -0.04 1.49 1.20 1x6lA1 ILE 268 HG13 0.03 0.14 -0.31 -0.04 1.21 1.02 1x6lA1 ILE 268 HG23 0.21 -0.05 -0.18 -0.04 0.93 0.87 1x6lA1 ILE 268 HD13 -0.03 -0.00 -0.08 -0.04 0.88 0.73 1x6lA1 LEU 269 H 0.15 0.55 0.22 -0.55 8.37 8.75 1x6lA1 LEU 269 HA 0.19 0.30 0.99 -0.75 4.35 5.08 1x6lA1 LEU 269 HB2 0.12 -0.13 -0.15 -0.04 1.64 1.44 1x6lA1 LEU 269 HB3 0.13 0.01 -0.29 -0.04 1.64 1.45 1x6lA1 LEU 269 HG 0.17 0.01 -0.53 -0.04 1.64 1.25 1x6lA1 LEU 269 HD13 0.32 -0.01 -0.31 -0.04 0.93 0.89 1x6lA1 LEU 269 HD23 0.17 0.04 -0.44 -0.04 0.89 0.62 1x6lA1 PRO 270 HA -0.02 -0.07 0.69 -0.51 4.44 4.52 1x6lA1 PRO 270 HB2 -0.38 -0.00 0.02 -0.04 2.28 1.88 1x6lA1 PRO 270 HB3 -1.47 0.06 0.07 -0.04 2.02 0.64 1x6lA1 PRO 270 HG2 -0.21 -0.08 0.30 -0.04 2.03 1.99 1x6lA1 PRO 270 HG3 -0.44 0.15 0.16 -0.04 2.03 1.87 1x6lA1 PRO 270 HD2 -0.04 0.18 0.05 -0.04 3.68 3.83 1x6lA1 PRO 270 HD3 -0.32 0.18 0.19 -0.04 3.65 3.65 1x6lA1 SER 271 H 0.20 0.08 0.21 -0.55 8.46 8.40 1x6lA1 SER 271 HA 0.22 0.28 0.94 -0.75 4.49 5.17 1x6lA1 SER 271 HB2 0.22 0.01 -0.03 -0.04 3.95 4.10 1x6lA1 SER 271 HB3 0.33 0.04 0.18 -0.04 3.93 4.43 1x6lA1 ILE 272 H 0.24 0.78 0.33 -0.55 8.25 9.05 1x6lA1 ILE 272 HA 0.20 0.25 0.92 -0.75 4.18 4.79 1x6lA1 ILE 272 HB 0.36 -0.04 0.20 -0.04 1.89 2.37 1x6lA1 ILE 272 HG12 -0.04 0.01 -0.09 -0.04 1.49 1.33 1x6lA1 ILE 272 HG13 0.05 0.02 -0.08 -0.04 1.21 1.16 1x6lA1 ILE 272 HG23 0.19 0.03 -0.15 -0.04 0.93 0.96 1x6lA1 ILE 272 HD13 0.02 0.01 -0.05 -0.04 0.88 0.82 1x6lA1 GLY 273 H 0.13 0.40 0.19 -0.55 8.43 8.60 1x6lA1 GLY 273 HA2 0.05 0.13 0.11 -0.51 4.01 3.79 1x6lA1 GLY 273 HA3 0.21 0.24 0.97 -0.51 4.01 4.91 1x6lA1 GLY 274 H -0.14 0.63 0.21 -0.55 8.43 8.58 1x6lA1 GLY 274 HA2 -0.56 0.06 0.29 -0.51 4.01 3.29 1x6lA1 GLY 274 HA3 -1.32 0.16 0.74 -0.51 4.01 3.08 1x6lA1 TRP 275 H -0.05 0.17 0.10 -0.55 7.97 7.64 1x6lA1 TRP 275 HA -0.19 0.09 0.36 -0.75 4.62 4.12 1x6lA1 TRP 275 HB2 -0.17 0.04 0.10 -0.04 3.23 3.16 1x6lA1 TRP 275 HB3 -0.11 -0.02 0.08 -0.04 3.23 3.14 1x6lA1 TRP 275 HD1 -0.01 -0.01 -0.17 -0.04 7.22 6.99 1x6lA1 TRP 275 HE1 0.01 0.07 -0.04 -0.04 10.20 10.20 1x6lA1 TRP 275 HE3 -0.21 -0.05 -0.02 -0.04 7.59 7.26 1x6lA1 TRP 275 HZ2 0.02 0.09 -0.14 -0.04 7.44 7.37 1x6lA1 TRP 275 HZ3 0.41 0.10 -0.05 -0.04 7.13 7.55 1x6lA1 TRP 275 HH2 0.09 0.23 -0.15 -0.04 7.19 7.31 1x6lA1 THR 276 H 0.04 0.11 -0.20 -0.55 8.28 7.68 1x6lA1 THR 276 HA -0.14 0.20 0.79 -0.75 4.39 4.49 1x6lA1 THR 276 HB 0.07 -0.01 -0.06 -0.04 4.32 4.28 1x6lA1 THR 276 HG23 0.24 0.01 -0.10 -0.04 1.22 1.33 1x6lA1 LEU 277 H -0.12 0.24 -0.46 -0.55 8.37 7.48 1x6lA1 LEU 277 HA -0.09 0.20 0.90 -0.75 4.35 4.60 1x6lA1 LEU 277 HB2 -0.12 0.38 -0.03 -0.04 1.64 1.83 1x6lA1 LEU 277 HB3 -0.11 -0.05 0.21 -0.04 1.64 1.66 1x6lA1 LEU 277 HG 0.01 -0.13 -0.29 -0.04 1.64 1.18 1x6lA1 LEU 277 HD13 0.10 0.02 -0.10 -0.04 0.93 0.91 1x6lA1 LEU 277 HD23 -0.20 -0.00 0.02 -0.04 0.89 0.67 1x6lA1 SER 278 H -0.09 0.17 -0.21 -0.55 8.46 7.78 1x6lA1 SER 278 HA 0.05 0.20 0.79 -0.75 4.49 4.78 1x6lA1 SER 278 HB2 -0.01 0.08 0.08 -0.04 3.95 4.06 1x6lA1 SER 278 HB3 0.19 0.01 0.11 -0.04 3.93 4.20 1x6lA1 ASP 279 H -0.02 0.06 -0.18 -0.55 8.40 7.71 1x6lA1 ASP 279 HA 0.35 0.00 0.34 -0.75 4.63 4.57 1x6lA1 ASP 279 HB2 0.02 0.10 0.13 -0.04 2.71 2.92 1x6lA1 ASP 279 HB3 0.16 0.11 -0.10 -0.04 2.70 2.83 1x6lA1 PRO 280 HA 0.26 0.07 0.40 -0.51 4.44 4.66 1x6lA1 PRO 280 HB2 -0.55 0.01 -0.05 -0.04 2.28 1.65 1x6lA1 PRO 280 HB3 -0.33 0.04 -0.02 -0.04 2.02 1.67 1x6lA1 PRO 280 HG2 -0.32 0.08 -0.03 -0.04 2.03 1.72 1x6lA1 PRO 280 HG3 -0.28 0.11 -0.10 -0.04 2.03 1.72 1x6lA1 PRO 280 HD2 -0.25 0.17 -0.30 -0.04 3.68 3.26 1x6lA1 PRO 280 HD3 -0.10 0.01 0.04 -0.04 3.65 3.56 1x6lA1 PHE 281 H -0.57 0.28 -0.32 -0.55 8.34 7.18 1x6lA1 PHE 281 HA -0.75 0.06 0.33 -0.75 4.62 3.50 1x6lA1 PHE 281 HB2 -1.94 0.16 0.07 -0.04 3.15 1.40 1x6lA1 PHE 281 HB3 -3.38 -0.02 -0.04 -0.04 3.06 -0.43 1x6lA1 PHE 281 HD2 -0.69 0.00 0.06 -0.04 7.28 6.61 1x6lA1 PHE 281 HE2 -0.29 0.03 -0.12 -0.04 7.38 6.96 1x6lA1 PHE 281 HZ -0.04 0.06 -0.14 -0.04 7.32 7.16 1x6lA1 PHE 282 H -0.16 0.40 -0.27 -0.55 8.34 7.77 1x6lA1 PHE 282 HA 0.08 -0.02 0.37 -0.75 4.62 4.29 1x6lA1 PHE 282 HB2 -0.23 0.25 0.10 -0.04 3.15 3.23 1x6lA1 PHE 282 HB3 -0.20 -0.09 0.13 -0.04 3.06 2.86 1x6lA1 PHE 282 HD2 0.12 0.03 0.10 -0.04 7.28 7.48 1x6lA1 PHE 282 HE2 0.14 -0.17 -0.04 -0.04 7.38 7.28 1x6lA1 PHE 282 HZ 0.20 0.28 -0.02 -0.04 7.32 7.74 1x6lA1 PHE 283 H 0.15 0.57 -0.52 -0.55 8.34 7.98 1x6lA1 PHE 283 HA -0.00 0.13 0.82 -0.75 4.62 4.81 1x6lA1 PHE 283 HB2 0.03 0.22 0.09 -0.04 3.15 3.44 1x6lA1 PHE 283 HB3 -0.24 -0.08 0.11 -0.04 3.06 2.80 1x6lA1 PHE 283 HD2 0.10 0.03 0.04 -0.04 7.28 7.42 1x6lA1 PHE 283 HE2 0.07 -0.03 -0.02 -0.04 7.38 7.36 1x6lA1 PHE 283 HZ 0.05 0.09 0.07 -0.04 7.32 7.48 1x6lA1 MET 284 H -0.13 0.55 -0.08 -0.55 8.47 8.26 1x6lA1 MET 284 HA -0.17 0.02 0.28 -0.75 4.52 3.90 1x6lA1 MET 284 HB2 -0.30 0.24 0.24 -0.04 2.15 2.29 1x6lA1 MET 284 HB3 -0.10 -0.03 -0.06 -0.04 2.03 1.79 1x6lA1 MET 284 HG2 -0.09 0.01 0.02 -0.04 2.63 2.53 1x6lA1 MET 284 HG3 -0.11 -0.06 0.07 -0.04 2.56 2.43 1x6lA1 MET 284 HE3 -0.25 0.01 -0.17 -0.04 2.10 1.64 1x6lA1 GLY 285 H -0.01 0.10 -0.90 -0.55 8.43 7.08 1x6lA1 GLY 285 HA2 0.03 0.04 0.34 -0.51 4.01 3.91 1x6lA1 GLY 285 HA3 0.02 0.00 0.19 -0.51 4.01 3.72 1x6lA1 ASP 286 H -0.05 0.56 -0.19 -0.55 8.40 8.16 1x6lA1 ASP 286 HA -0.03 0.06 0.62 -0.75 4.63 4.54 1x6lA1 ASP 286 HB2 -0.04 0.06 0.12 -0.04 2.71 2.82 1x6lA1 ASP 286 HB3 -0.14 0.08 0.21 -0.04 2.70 2.81 1x6lA1 LYS 287 H -0.02 0.25 0.20 -0.55 8.42 8.30 1x6lA1 LYS 287 HA -0.01 0.13 0.34 -0.75 4.32 4.02 1x6lA1 LYS 287 HB2 -0.00 0.09 0.15 -0.04 1.87 2.07 1x6lA1 LYS 287 HB3 -0.01 -0.04 0.10 -0.04 1.79 1.79 1x6lA1 LYS 287 HG2 0.00 0.03 -0.01 -0.04 1.46 1.44 1x6lA1 LYS 287 HG3 -0.00 -0.03 -0.11 -0.04 1.46 1.28 1x6lA1 LYS 287 HD2 0.01 -0.03 0.04 -0.04 1.69 1.66 1x6lA1 LYS 287 HD3 0.01 0.03 0.03 -0.04 1.68 1.71 1x6lA1 LYS 287 HE2 0.01 0.03 -0.01 -0.04 2.99 2.98 1x6lA1 LYS 287 HE3 0.01 0.01 -0.00 -0.04 2.99 2.96 1x6lA1 VAL 288 H -0.03 0.07 -0.24 -0.55 8.24 7.49 1x6lA1 VAL 288 HA -0.02 0.10 0.37 -0.75 4.13 3.84 1x6lA1 VAL 288 HB -0.05 -0.04 0.03 -0.04 2.12 2.02 1x6lA1 VAL 288 HG13 -0.02 0.02 -0.11 -0.04 0.97 0.82 1x6lA1 VAL 288 HG23 -0.02 0.01 0.03 -0.04 0.95 0.93 1x6lA1 LYS 289 H -0.13 0.14 -0.22 -0.55 8.42 7.67 1x6lA1 LYS 289 HA -0.13 0.09 0.43 -0.75 4.32 3.95 1x6lA1 LYS 289 HB2 -0.37 0.16 0.07 -0.04 1.87 1.69 1x6lA1 LYS 289 HB3 -0.82 -0.00 -0.06 -0.04 1.79 0.86 1x6lA1 LYS 289 HG2 -0.47 0.02 -0.04 -0.04 1.46 0.93 1x6lA1 LYS 289 HG3 -0.29 -0.09 0.02 -0.04 1.46 1.06 1x6lA1 LYS 289 HD2 -0.52 0.14 0.01 -0.04 1.69 1.28 1x6lA1 LYS 289 HD3 -2.41 -0.01 -0.06 -0.04 1.68 -0.84 1x6lA1 LYS 289 HE2 -0.24 -0.00 -0.00 -0.04 2.99 2.71 1x6lA1 LYS 289 HE3 -0.23 -0.01 -0.03 -0.04 2.99 2.68 1x6lA1 ARG 290 H -0.08 0.55 -0.09 -0.55 8.46 8.29 1x6lA1 ARG 290 HA 0.03 -0.00 0.42 -0.75 4.34 4.04 1x6lA1 ARG 290 HB2 -0.03 0.22 0.07 -0.04 1.90 2.12 1x6lA1 ARG 290 HB3 0.01 0.03 0.08 -0.04 1.80 1.87 1x6lA1 ARG 290 HG2 0.07 -0.02 -0.08 -0.04 1.67 1.60 1x6lA1 ARG 290 HG3 0.05 -0.08 0.07 -0.04 1.67 1.67 1x6lA1 ARG 290 HD2 0.04 -0.06 -0.03 -0.04 3.22 3.13 1x6lA1 ARG 290 HD3 0.01 0.22 0.01 -0.04 3.22 3.41 1x6lA1 ASP 291 H 0.01 0.69 -0.14 -0.55 8.40 8.41 1x6lA1 ASP 291 HA 0.03 0.02 0.42 -0.75 4.63 4.35 1x6lA1 ASP 291 HB2 0.01 0.09 0.13 -0.04 2.71 2.89 1x6lA1 ASP 291 HB3 0.01 -0.03 0.00 -0.04 2.70 2.64 1x6lA1 ARG 292 H 0.03 0.41 -0.22 -0.55 8.46 8.12 1x6lA1 ARG 292 HA 0.03 -0.00 0.40 -0.75 4.34 4.01 1x6lA1 ARG 292 HB2 0.03 0.04 0.13 -0.04 1.90 2.06 1x6lA1 ARG 292 HB3 0.08 0.13 0.13 -0.04 1.80 2.10 1x6lA1 ARG 292 HG2 0.07 -0.01 -0.25 -0.04 1.67 1.44 1x6lA1 ARG 292 HG3 0.04 -0.06 -0.00 -0.04 1.67 1.61 1x6lA1 ARG 292 HD2 0.13 0.18 -0.07 -0.04 3.22 3.42 1x6lA1 ARG 292 HD3 0.07 -0.09 -0.12 -0.04 3.22 3.05 1x6lA1 PHE 293 H 0.19 0.56 -0.12 -0.55 8.34 8.41 1x6lA1 PHE 293 HA -0.01 0.11 0.55 -0.75 4.62 4.52 1x6lA1 PHE 293 HB2 0.00 0.07 0.16 -0.04 3.15 3.34 1x6lA1 PHE 293 HB3 -0.02 0.10 0.24 -0.04 3.06 3.34 1x6lA1 PHE 293 HD2 -0.04 0.09 -0.05 -0.04 7.28 7.24 1x6lA1 PHE 293 HE2 -0.04 -0.02 -0.11 -0.04 7.38 7.17 1x6lA1 PHE 293 HZ 0.08 -0.03 -0.08 -0.04 7.32 7.24 1x6lA1 VAL 294 H 0.12 0.65 0.01 -0.55 8.24 8.47 1x6lA1 VAL 294 HA -0.26 -0.02 0.38 -0.75 4.13 3.47 1x6lA1 VAL 294 HB 0.01 0.09 0.14 -0.04 2.12 2.31 1x6lA1 VAL 294 HG13 -0.03 -0.00 -0.09 -0.04 0.97 0.80 1x6lA1 VAL 294 HG23 0.11 0.05 0.02 -0.04 0.95 1.08 1x6lA1 GLY 295 H -0.03 0.63 -0.27 -0.55 8.43 8.22 1x6lA1 GLY 295 HA2 -0.04 -0.01 0.43 -0.51 4.01 3.88 1x6lA1 GLY 295 HA3 -0.02 0.07 0.33 -0.51 4.01 3.88 1x6lA1 SER 296 H -0.09 0.61 -0.07 -0.55 8.46 8.36 1x6lA1 SER 296 HA -0.00 0.02 0.49 -0.75 4.49 4.25 1x6lA1 SER 296 HB2 -0.02 -0.03 0.19 -0.04 3.95 4.05 1x6lA1 SER 296 HB3 -0.01 0.08 0.22 -0.04 3.93 4.17 1x6lA1 VAL 297 H -0.27 0.49 -0.22 -0.55 8.24 7.69 1x6lA1 VAL 297 HA -0.18 -0.01 0.46 -0.75 4.13 3.65 1x6lA1 VAL 297 HB -0.27 0.18 0.17 -0.04 2.12 2.16 1x6lA1 VAL 297 HG13 -0.15 -0.01 -0.11 -0.04 0.97 0.66 1x6lA1 VAL 297 HG23 -0.77 0.04 -0.02 -0.04 0.95 0.16 1x6lA1 LYS 298 H -0.09 0.51 -0.06 -0.55 8.42 8.23 1x6lA1 LYS 298 HA -0.08 0.05 0.39 -0.75 4.32 3.91 1x6lA1 LYS 298 HB2 -0.07 0.01 0.11 -0.04 1.87 1.88 1x6lA1 LYS 298 HB3 -0.05 0.10 0.17 -0.04 1.79 1.97 1x6lA1 LYS 298 HG2 -0.05 -0.01 -0.23 -0.04 1.46 1.13 1x6lA1 LYS 298 HG3 -0.08 0.00 -0.00 -0.04 1.46 1.34 1x6lA1 LYS 298 HD2 -0.04 -0.01 0.00 -0.04 1.69 1.61 1x6lA1 LYS 298 HD3 -0.03 -0.01 -0.02 -0.04 1.68 1.58 1x6lA1 LYS 298 HE2 -0.03 -0.00 -0.07 -0.04 2.99 2.85 1x6lA1 LYS 298 HE3 -0.04 0.01 -0.07 -0.04 2.99 2.85 1x6lA1 GLU 299 H -0.01 0.48 -0.12 -0.55 8.60 8.41 1x6lA1 GLU 299 HA -0.02 0.04 0.37 -0.75 4.29 3.93 1x6lA1 GLU 299 HB2 0.01 0.03 0.11 -0.04 2.09 2.20 1x6lA1 GLU 299 HB3 0.06 0.07 0.11 -0.04 1.99 2.19 1x6lA1 GLU 299 HG2 0.03 -0.01 -0.16 -0.04 2.34 2.16 1x6lA1 GLU 299 HG3 -0.02 -0.01 0.04 -0.04 2.34 2.31 1x6lA1 PHE 300 H 0.18 0.38 -0.43 -0.55 8.34 7.92 1x6lA1 PHE 300 HA 0.15 -0.03 0.39 -0.75 4.62 4.37 1x6lA1 PHE 300 HB2 0.04 0.13 0.15 -0.04 3.15 3.43 1x6lA1 PHE 300 HB3 -0.01 0.20 0.21 -0.04 3.06 3.42 1x6lA1 PHE 300 HD2 0.12 0.07 -0.11 -0.04 7.28 7.33 1x6lA1 PHE 300 HE2 -0.24 -0.04 -0.09 -0.04 7.38 6.96 1x6lA1 PHE 300 HZ 0.09 -0.10 -0.06 -0.04 7.32 7.21 1x6lA1 LEU 301 H 0.14 0.57 -0.05 -0.55 8.37 8.49 1x6lA1 LEU 301 HA 0.08 0.07 0.40 -0.75 4.35 4.14 1x6lA1 LEU 301 HB2 -0.09 0.07 0.08 -0.04 1.64 1.65 1x6lA1 LEU 301 HB3 -0.08 0.04 -0.02 -0.04 1.64 1.54 1x6lA1 LEU 301 HG 0.07 0.12 0.08 -0.04 1.64 1.86 1x6lA1 LEU 301 HD13 -0.18 -0.03 -0.11 -0.04 0.93 0.56 1x6lA1 LEU 301 HD23 0.11 0.04 0.04 -0.04 0.89 1.04 1x6lA1 GLN 302 H -0.05 0.44 -0.36 -0.55 8.47 7.96 1x6lA1 GLN 302 HA -0.05 0.05 0.36 -0.75 4.36 3.97 1x6lA1 GLN 302 HB2 -0.07 0.06 0.09 -0.04 2.15 2.19 1x6lA1 GLN 302 HB3 -0.07 -0.07 0.00 -0.04 2.02 1.85 1x6lA1 GLN 302 HG2 -0.04 -0.02 -0.02 -0.04 2.40 2.27 1x6lA1 GLN 302 HG3 -0.06 0.28 0.00 -0.04 2.39 2.57 1x6lA1 GLN 302 HE21 -0.02 -0.05 -0.05 -0.04 6.97 6.81 1x6lA1 GLN 302 HE22 -0.02 0.03 -0.04 -0.04 7.69 7.62 1x6lA1 THR 303 H -0.22 0.32 -0.43 -0.55 8.28 7.40 1x6lA1 THR 303 HA -0.39 0.02 0.56 -0.75 4.39 3.83 1x6lA1 THR 303 HB -0.83 0.08 0.17 -0.04 4.32 3.70 1x6lA1 THR 303 HG23 -1.31 -0.05 -0.16 -0.04 1.22 -0.35 1x6lA1 TRP 304 H -0.39 0.77 0.06 -0.55 7.97 7.86 1x6lA1 TRP 304 HA -0.23 0.03 0.77 -0.75 4.62 4.43 1x6lA1 TRP 304 HB2 -0.47 0.05 0.20 -0.04 3.23 2.97 1x6lA1 TRP 304 HB3 -0.83 -0.08 0.09 -0.04 3.23 2.37 1x6lA1 TRP 304 HD1 -2.08 0.04 0.01 -0.04 7.22 5.15 1x6lA1 TRP 304 HE1 0.19 -0.03 -0.08 -0.04 10.20 10.23 1x6lA1 TRP 304 HE3 0.01 0.02 -0.02 -0.04 7.59 7.57 1x6lA1 TRP 304 HZ2 0.09 -0.02 -0.13 -0.04 7.44 7.33 1x6lA1 TRP 304 HZ3 -0.15 -0.00 -0.11 -0.04 7.13 6.82 1x6lA1 TRP 304 HH2 0.03 0.04 -0.14 -0.04 7.19 7.08 1x6lA1 LYS 305 H -0.06 0.14 -0.13 -0.55 8.42 7.82 1x6lA1 LYS 305 HA -0.00 0.28 0.30 -0.75 4.32 4.13 1x6lA1 LYS 305 HB2 0.03 -0.18 -0.32 -0.04 1.87 1.36 1x6lA1 LYS 305 HB3 0.03 0.04 0.01 -0.04 1.79 1.83 1x6lA1 LYS 305 HG2 -0.02 0.14 -0.04 -0.04 1.46 1.50 1x6lA1 LYS 305 HG3 -0.07 0.05 -0.10 -0.04 1.46 1.30 1x6lA1 LYS 305 HD2 0.00 -0.26 -0.03 -0.04 1.69 1.36 1x6lA1 LYS 305 HD3 0.01 0.03 -0.00 -0.04 1.68 1.68 1x6lA1 LYS 305 HE2 -0.01 -0.04 0.04 -0.04 2.99 2.94 1x6lA1 LYS 305 HE3 -0.03 0.11 0.04 -0.04 2.99 3.08 1x6lA1 PHE 306 H -0.08 0.07 -0.31 -0.55 8.34 7.47 1x6lA1 PHE 306 HA -0.09 0.15 0.52 -0.75 4.62 4.45 1x6lA1 PHE 306 HB2 -0.23 0.02 0.02 -0.04 3.15 2.92 1x6lA1 PHE 306 HB3 -0.17 0.05 0.08 -0.04 3.06 2.97 1x6lA1 PHE 306 HD2 -0.43 0.13 -0.15 -0.04 7.28 6.79 1x6lA1 PHE 306 HE2 -1.03 -0.09 -0.09 -0.04 7.38 6.13 1x6lA1 PHE 306 HZ -2.44 -0.13 -0.05 -0.04 7.32 4.66 1x6lA1 PHE 307 H -0.52 0.34 -0.20 -0.55 8.34 7.41 1x6lA1 PHE 307 HA -0.10 0.12 0.64 -0.75 4.62 4.52 1x6lA1 PHE 307 HB2 -0.22 0.18 0.18 -0.04 3.15 3.26 1x6lA1 PHE 307 HB3 -0.05 -0.04 0.13 -0.04 3.06 3.06 1x6lA1 PHE 307 HD2 -0.30 0.17 -0.12 -0.04 7.28 6.99 1x6lA1 PHE 307 HE2 -0.54 -0.06 -0.16 -0.04 7.38 6.58 1x6lA1 PHE 307 HZ -0.83 -0.12 -0.09 -0.04 7.32 6.23 1x6lA1 ASP 308 H 0.23 0.60 0.33 -0.55 8.40 9.01 1x6lA1 ASP 308 HA 0.22 0.29 0.88 -0.75 4.63 5.26 1x6lA1 ASP 308 HB2 0.11 -0.15 0.09 -0.04 2.71 2.72 1x6lA1 ASP 308 HB3 0.07 0.01 0.26 -0.04 2.70 3.00 1x6lA1 GLY 309 H 0.20 0.23 -0.12 -0.55 8.43 8.19 1x6lA1 GLY 309 HA2 0.13 0.03 0.30 -0.51 4.01 3.96 1x6lA1 GLY 309 HA3 0.17 0.24 0.93 -0.51 4.01 4.84 1x6lA1 VAL 310 H 0.10 0.60 0.33 -0.55 8.24 8.71 1x6lA1 VAL 310 HA 0.02 0.14 0.78 -0.75 4.13 4.31 1x6lA1 VAL 310 HB -0.03 0.12 -0.16 -0.04 2.12 2.00 1x6lA1 VAL 310 HG13 0.02 -0.01 -0.03 -0.04 0.97 0.91 1x6lA1 VAL 310 HG23 0.01 -0.02 -0.07 -0.04 0.95 0.83 1x6lA1 ASP 311 H 0.10 0.70 0.31 -0.55 8.40 8.95 1x6lA1 ASP 311 HA 0.18 0.25 0.82 -0.75 4.63 5.13 1x6lA1 ASP 311 HB2 0.21 0.03 -0.22 -0.04 2.71 2.69 1x6lA1 ASP 311 HB3 0.18 -0.03 -0.09 -0.04 2.70 2.72 1x6lA1 ILE 312 H 0.16 0.66 0.37 -0.55 8.25 8.90 1x6lA1 ILE 312 HA 0.20 0.17 1.03 -0.75 4.18 4.83 1x6lA1 ILE 312 HB 0.04 0.04 0.23 -0.04 1.89 2.17 1x6lA1 ILE 312 HG12 0.11 0.06 -0.16 -0.04 1.49 1.46 1x6lA1 ILE 312 HG13 0.05 0.02 -0.05 -0.04 1.21 1.20 1x6lA1 ILE 312 HG23 -0.18 -0.04 -0.08 -0.04 0.93 0.58 1x6lA1 ILE 312 HD13 0.31 0.02 -0.08 -0.04 0.88 1.08 1x6lA1 ASP 313 H 0.22 0.81 0.17 -0.55 8.40 9.04 1x6lA1 ASP 313 HA 0.16 0.29 0.92 -0.75 4.63 5.25 1x6lA1 ASP 313 HB2 0.36 -0.01 -0.17 -0.04 2.71 2.85 1x6lA1 ASP 313 HB3 0.18 -0.03 -0.05 -0.04 2.70 2.76 1x6lA1 TRP 314 H 0.06 0.31 -0.20 -0.55 7.97 7.59 1x6lA1 TRP 314 HA -0.38 0.02 0.54 -0.75 4.62 4.05 1x6lA1 TRP 314 HB2 -1.14 0.03 0.01 -0.04 3.23 2.09 1x6lA1 TRP 314 HB3 -0.24 0.04 0.09 -0.04 3.23 3.09 1x6lA1 TRP 314 HD1 -0.31 0.02 -0.54 -0.04 7.22 6.35 1x6lA1 TRP 314 HE1 -1.83 0.02 -0.24 -0.04 10.20 8.11 1x6lA1 TRP 314 HE3 -0.21 0.04 -0.05 -0.04 7.59 7.33 1x6lA1 TRP 314 HZ2 -0.52 -0.10 -0.10 -0.04 7.44 6.68 1x6lA1 TRP 314 HZ3 -0.02 0.02 -0.15 -0.04 7.13 6.93 1x6lA1 TRP 314 HH2 -0.08 -0.04 -0.04 -0.04 7.19 7.00 1x6lA1 GLU 315 H 0.11 0.14 0.10 -0.55 8.60 8.41 1x6lA1 GLU 315 HA -0.51 0.03 0.26 -0.75 4.29 3.32 1x6lA1 GLU 315 HB2 -0.18 0.06 0.05 -0.04 2.09 1.98 1x6lA1 GLU 315 HB3 -0.38 -0.05 0.18 -0.04 1.99 1.71 1x6lA1 GLU 315 HG2 -0.09 -0.08 -0.01 -0.04 2.34 2.11 1x6lA1 GLU 315 HG3 -0.96 0.11 -0.08 -0.04 2.34 1.36 1x6lA1 PHE 316 H -0.09 0.34 0.35 -0.55 8.34 8.39 1x6lA1 PHE 316 HA -0.22 0.04 0.41 -0.75 4.62 4.10 1x6lA1 PHE 316 HB2 0.04 0.24 0.02 -0.04 3.15 3.41 1x6lA1 PHE 316 HB3 -0.03 0.04 -0.03 -0.04 3.06 2.99 1x6lA1 PHE 316 HD2 0.06 0.09 -0.21 -0.04 7.28 7.19 1x6lA1 PHE 316 HE2 0.34 0.03 -0.08 -0.04 7.38 7.62 1x6lA1 PHE 316 HZ 0.16 0.00 -0.07 -0.04 7.32 7.38 1x6lA1 PRO 317 HA -1.13 -0.05 0.44 -0.51 4.44 3.19 1x6lA1 PRO 317 HB2 -0.66 0.09 -0.09 -0.04 2.28 1.57 1x6lA1 PRO 317 HB3 -1.34 0.00 -0.09 -0.04 2.02 0.56 1x6lA1 PRO 317 HG2 -0.98 0.06 -0.00 -0.04 2.03 1.06 1x6lA1 PRO 317 HG3 -2.28 -0.01 -0.06 -0.04 2.03 -0.36 1x6lA1 PRO 317 HD2 -0.43 0.14 0.15 -0.04 3.68 3.50 1x6lA1 PRO 317 HD3 -0.52 0.18 0.12 -0.04 3.65 3.39 1x6lA1 GLY 318 H 0.16 -0.02 0.21 -0.55 8.43 8.23 1x6lA1 GLY 318 HA2 0.06 -0.04 0.34 -0.51 4.01 3.86 1x6lA1 GLY 318 HA3 -0.02 0.27 0.70 -0.51 4.01 4.46 1x6lA1 GLY 319 H 0.41 0.28 -0.07 -0.55 8.43 8.50 1x6lA1 GLY 319 HA2 0.03 -0.01 0.29 -0.51 4.01 3.81 1x6lA1 GLY 319 HA3 0.02 0.25 0.91 -0.51 4.01 4.68 1x6lA1 LYS 320 H 0.02 0.22 0.14 -0.55 8.42 8.25 1x6lA1 LYS 320 HA 0.09 0.03 0.29 -0.75 4.32 3.97 1x6lA1 LYS 320 HB2 0.14 0.23 0.09 -0.04 1.87 2.30 1x6lA1 LYS 320 HB3 0.09 -0.06 0.13 -0.04 1.79 1.90 1x6lA1 LYS 320 HG2 0.05 0.01 -0.58 -0.04 1.46 0.89 1x6lA1 LYS 320 HG3 0.02 -0.03 -0.20 -0.04 1.46 1.21 1x6lA1 LYS 320 HD2 0.03 -0.03 -0.02 -0.04 1.69 1.63 1x6lA1 LYS 320 HD3 0.04 0.00 0.02 -0.04 1.68 1.69 1x6lA1 LYS 320 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.91 1x6lA1 LYS 320 HE3 0.01 0.06 -0.06 -0.04 2.99 2.95 1x6lA1 GLY 321 H 0.06 -0.04 -0.48 -0.55 8.43 7.42 1x6lA1 GLY 321 HA2 -0.05 0.16 0.55 -0.51 4.01 4.15 1x6lA1 GLY 321 HA3 -0.20 0.02 0.28 -0.51 4.01 3.60 1x6lA1 ALA 322 H -1.09 0.14 0.14 -0.55 8.40 7.03 1x6lA1 ALA 322 HA -0.44 0.14 0.41 -0.75 4.34 3.69 1x6lA1 ALA 322 HB3 -1.03 -0.02 0.11 -0.04 1.41 0.44 1x6lA1 ASN 323 H -0.27 0.03 -0.17 -0.55 8.53 7.57 1x6lA1 ASN 323 HA -0.10 0.26 0.78 -0.75 4.76 4.94 1x6lA1 ASN 323 HB2 -0.13 -0.08 0.01 -0.04 2.88 2.64 1x6lA1 ASN 323 HB3 -0.23 0.00 0.09 -0.04 2.79 2.61 1x6lA1 ASN 323 HD21 -0.03 0.05 -0.09 -0.04 7.03 6.91 1x6lA1 ASN 323 HD22 -0.04 -0.13 -0.09 -0.04 7.74 7.44 1x6lA1 PRO 324 HA -0.06 0.13 0.50 -0.51 4.44 4.50 1x6lA1 PRO 324 HB2 -0.02 0.04 0.10 -0.04 2.28 2.36 1x6lA1 PRO 324 HB3 0.00 0.07 0.07 -0.04 2.02 2.13 1x6lA1 PRO 324 HG2 -0.03 0.00 -0.02 -0.04 2.03 1.94 1x6lA1 PRO 324 HG3 -0.00 0.06 0.06 -0.04 2.03 2.10 1x6lA1 PRO 324 HD2 -0.05 -0.01 0.24 -0.04 3.68 3.82 1x6lA1 PRO 324 HD3 -0.02 0.37 0.20 -0.04 3.65 4.16 1x6lA1 ASN 325 H -0.11 -0.05 -0.50 -0.55 8.53 7.32 1x6lA1 ASN 325 HA -0.08 0.28 0.87 -0.75 4.76 5.08 1x6lA1 ASN 325 HB2 -0.07 -0.07 -0.02 -0.04 2.88 2.68 1x6lA1 ASN 325 HB3 -0.05 0.03 0.13 -0.04 2.79 2.85 1x6lA1 ASN 325 HD21 -0.03 0.03 -0.05 -0.04 7.03 6.95 1x6lA1 ASN 325 HD22 -0.04 -0.06 -0.04 -0.04 7.74 7.56 1x6lA1 LEU 326 H -0.27 0.29 -0.16 -0.55 8.37 7.68 1x6lA1 LEU 326 HA -0.32 0.23 0.93 -0.75 4.35 4.44 1x6lA1 LEU 326 HB2 -0.89 -0.02 0.03 -0.04 1.64 0.72 1x6lA1 LEU 326 HB3 -1.32 -0.03 0.06 -0.04 1.64 0.31 1x6lA1 LEU 326 HG -0.22 -0.15 -0.31 -0.04 1.64 0.92 1x6lA1 LEU 326 HD13 -0.04 0.00 -0.02 -0.04 0.93 0.83 1x6lA1 LEU 326 HD23 -0.26 0.08 -0.02 -0.04 0.89 0.64 1x6lA1 GLY 327 H -0.25 0.10 0.04 -0.55 8.43 7.77 1x6lA1 GLY 327 HA2 0.30 -0.19 0.28 -0.51 4.01 3.89 1x6lA1 GLY 327 HA3 -0.03 0.33 0.51 -0.51 4.01 4.30 1x6lA1 SER 328 H 0.18 0.08 0.23 -0.55 8.46 8.41 1x6lA1 SER 328 HA 0.02 0.32 0.73 -0.75 4.49 4.81 1x6lA1 SER 328 HB2 0.03 0.08 0.16 -0.04 3.95 4.17 1x6lA1 SER 328 HB3 0.03 0.13 -0.14 -0.04 3.93 3.91 1x6lA1 PRO 329 HA -0.01 0.15 0.49 -0.51 4.44 4.56 1x6lA1 PRO 329 HB2 -0.00 0.02 0.05 -0.04 2.28 2.30 1x6lA1 PRO 329 HB3 -0.01 0.09 0.15 -0.04 2.02 2.21 1x6lA1 PRO 329 HG2 -0.00 0.07 0.10 -0.04 2.03 2.15 1x6lA1 PRO 329 HG3 -0.00 0.10 0.09 -0.04 2.03 2.17 1x6lA1 PRO 329 HD2 0.01 0.10 0.23 -0.04 3.68 3.98 1x6lA1 PRO 329 HD3 0.01 0.21 0.24 -0.04 3.65 4.06 1x6lA1 GLN 330 H 0.03 0.03 -0.56 -0.55 8.47 7.42 1x6lA1 GLN 330 HA 0.01 0.18 0.65 -0.75 4.36 4.45 1x6lA1 GLN 330 HB2 0.02 0.06 0.04 -0.04 2.15 2.23 1x6lA1 GLN 330 HB3 0.05 0.00 0.01 -0.04 2.02 2.04 1x6lA1 GLN 330 HG2 0.06 -0.08 -0.01 -0.04 2.40 2.33 1x6lA1 GLN 330 HG3 0.03 0.03 0.09 -0.04 2.39 2.50 1x6lA1 GLN 330 HE21 0.02 0.04 0.00 -0.04 6.97 6.99 1x6lA1 GLN 330 HE22 0.03 0.01 0.02 -0.04 7.69 7.72 1x6lA1 ASP 331 H 0.05 0.53 -0.11 -0.55 8.40 8.33 1x6lA1 ASP 331 HA 0.23 0.04 0.35 -0.75 4.63 4.50 1x6lA1 ASP 331 HB2 -0.09 0.19 0.06 -0.04 2.71 2.84 1x6lA1 ASP 331 HB3 -0.34 -0.02 0.07 -0.04 2.70 2.37 1x6lA1 GLY 332 H -0.08 0.25 -0.29 -0.55 8.43 7.77 1x6lA1 GLY 332 HA2 -0.23 0.04 0.48 -0.51 4.01 3.79 1x6lA1 GLY 332 HA3 -0.13 0.31 0.40 -0.51 4.01 4.08 1x6lA1 GLU 333 H -0.01 0.21 -0.13 -0.55 8.60 8.13 1x6lA1 GLU 333 HA 0.01 0.04 0.43 -0.75 4.29 4.02 1x6lA1 GLU 333 HB2 0.00 0.02 0.13 -0.04 2.09 2.20 1x6lA1 GLU 333 HB3 0.03 0.12 0.17 -0.04 1.99 2.26 1x6lA1 GLU 333 HG2 0.03 -0.01 -0.25 -0.04 2.34 2.07 1x6lA1 GLU 333 HG3 0.01 -0.00 0.04 -0.04 2.34 2.35 1x6lA1 THR 334 H 0.09 0.44 -0.15 -0.55 8.28 8.12 1x6lA1 THR 334 HA 0.10 0.05 0.35 -0.75 4.39 4.13 1x6lA1 THR 334 HB 0.35 0.06 0.08 -0.04 4.32 4.77 1x6lA1 THR 334 HG23 0.16 0.02 -0.29 -0.04 1.22 1.06 1x6lA1 TYR 335 H 0.22 0.60 -0.22 -0.55 8.29 8.34 1x6lA1 TYR 335 HA 0.26 -0.02 0.39 -0.75 4.56 4.44 1x6lA1 TYR 335 HB2 -0.30 0.02 0.12 -0.04 3.06 2.86 1x6lA1 TYR 335 HB3 -0.17 0.15 0.19 -0.04 2.98 3.11 1x6lA1 TYR 335 HD2 -0.12 -0.01 -0.18 -0.04 7.15 6.80 1x6lA1 TYR 335 HE2 0.04 -0.01 -0.08 -0.04 6.85 6.76 1x6lA1 VAL 336 H 0.14 0.47 -0.08 -0.55 8.24 8.23 1x6lA1 VAL 336 HA 0.09 0.01 0.41 -0.75 4.13 3.89 1x6lA1 VAL 336 HB 0.04 0.11 0.15 -0.04 2.12 2.38 1x6lA1 VAL 336 HG13 0.03 -0.00 -0.14 -0.04 0.97 0.81 1x6lA1 VAL 336 HG23 0.03 0.03 0.07 -0.04 0.95 1.04 1x6lA1 LEU 337 H 0.05 0.56 -0.14 -0.55 8.37 8.29 1x6lA1 LEU 337 HA 0.02 0.02 0.40 -0.75 4.35 4.03 1x6lA1 LEU 337 HB2 0.05 0.11 0.16 -0.04 1.64 1.91 1x6lA1 LEU 337 HB3 0.03 -0.05 -0.00 -0.04 1.64 1.57 1x6lA1 LEU 337 HG 0.03 0.11 0.06 -0.04 1.64 1.80 1x6lA1 LEU 337 HD13 0.03 -0.03 -0.05 -0.04 0.93 0.83 1x6lA1 LEU 337 HD23 0.02 -0.01 0.01 -0.04 0.89 0.86 1x6lA1 LEU 338 H 0.03 0.65 -0.14 -0.55 8.37 8.36 1x6lA1 LEU 338 HA 0.04 -0.02 0.39 -0.75 4.35 4.01 1x6lA1 LEU 338 HB2 0.04 0.05 0.12 -0.04 1.64 1.81 1x6lA1 LEU 338 HB3 -0.07 0.15 0.20 -0.04 1.64 1.88 1x6lA1 LEU 338 HG 0.04 0.00 -0.21 -0.04 1.64 1.44 1x6lA1 LEU 338 HD13 0.20 -0.02 0.02 -0.04 0.93 1.09 1x6lA1 LEU 338 HD23 -0.01 -0.02 -0.03 -0.04 0.89 0.79 1x6lA1 MET 339 H -0.12 0.59 -0.07 -0.55 8.47 8.32 1x6lA1 MET 339 HA -0.05 -0.01 0.39 -0.75 4.52 4.09 1x6lA1 MET 339 HB2 -0.05 0.09 0.15 -0.04 2.15 2.29 1x6lA1 MET 339 HB3 -0.03 0.04 -0.04 -0.04 2.03 1.96 1x6lA1 MET 339 HG2 -0.60 0.16 0.05 -0.04 2.63 2.21 1x6lA1 MET 339 HG3 -0.17 -0.05 -0.06 -0.04 2.56 2.24 1x6lA1 MET 339 HE3 -0.33 -0.01 -0.04 -0.04 2.10 1.68 1x6lA1 LYS 340 H -0.00 0.54 -0.15 -0.55 8.42 8.26 1x6lA1 LYS 340 HA 0.01 0.06 0.47 -0.75 4.32 4.11 1x6lA1 LYS 340 HB2 0.01 0.09 0.19 -0.04 1.87 2.12 1x6lA1 LYS 340 HB3 0.01 -0.05 -0.01 -0.04 1.79 1.70 1x6lA1 LYS 340 HG2 0.01 0.01 0.01 -0.04 1.46 1.45 1x6lA1 LYS 340 HG3 0.01 0.06 0.02 -0.04 1.46 1.52 1x6lA1 LYS 340 HD2 0.01 -0.04 -0.07 -0.04 1.69 1.55 1x6lA1 LYS 340 HD3 0.01 -0.02 -0.02 -0.04 1.68 1.60 1x6lA1 LYS 340 HE2 0.01 -0.04 -0.04 -0.04 2.99 2.87 1x6lA1 LYS 340 HE3 0.01 0.04 -0.04 -0.04 2.99 2.96 1x6lA1 GLU 341 H 0.01 0.70 -0.03 -0.55 8.60 8.75 1x6lA1 GLU 341 HA 0.01 0.00 0.46 -0.75 4.29 4.01 1x6lA1 GLU 341 HB2 0.03 0.12 0.17 -0.04 2.09 2.37 1x6lA1 GLU 341 HB3 0.03 -0.07 0.00 -0.04 1.99 1.91 1x6lA1 GLU 341 HG2 0.02 -0.05 0.03 -0.04 2.34 2.29 1x6lA1 GLU 341 HG3 0.02 -0.00 0.04 -0.04 2.34 2.35 1x6lA1 LEU 342 H 0.02 0.63 -0.14 -0.55 8.37 8.32 1x6lA1 LEU 342 HA -0.00 -0.01 0.50 -0.75 4.35 4.09 1x6lA1 LEU 342 HB2 0.02 0.14 0.18 -0.04 1.64 1.93 1x6lA1 LEU 342 HB3 0.01 -0.03 -0.00 -0.04 1.64 1.58 1x6lA1 LEU 342 HG 0.09 0.11 0.04 -0.04 1.64 1.84 1x6lA1 LEU 342 HD13 0.11 -0.03 -0.10 -0.04 0.93 0.87 1x6lA1 LEU 342 HD23 -0.01 -0.02 0.00 -0.04 0.89 0.82 1x6lA1 ARG 343 H 0.01 0.59 -0.07 -0.55 8.46 8.43 1x6lA1 ARG 343 HA 0.02 0.02 0.43 -0.75 4.34 4.06 1x6lA1 ARG 343 HB2 0.01 0.15 0.24 -0.04 1.90 2.26 1x6lA1 ARG 343 HB3 0.01 0.08 0.23 -0.04 1.80 2.07 1x6lA1 ARG 343 HG2 0.01 0.02 0.12 -0.04 1.67 1.78 1x6lA1 ARG 343 HG3 0.02 -0.08 -0.08 -0.04 1.67 1.49 1x6lA1 ARG 343 HD2 0.03 0.06 0.12 -0.04 3.22 3.39 1x6lA1 ARG 343 HD3 0.02 0.04 0.04 -0.04 3.22 3.27 1x6lA1 ALA 344 H 0.01 0.47 -0.23 -0.55 8.40 8.09 1x6lA1 ALA 344 HA 0.01 0.04 0.46 -0.75 4.34 4.09 1x6lA1 ALA 344 HB3 0.01 0.03 0.11 -0.04 1.41 1.51 1x6lA1 MET 345 H -0.01 0.49 -0.18 -0.55 8.47 8.23 1x6lA1 MET 345 HA -0.02 -0.01 0.46 -0.75 4.52 4.20 1x6lA1 MET 345 HB2 -0.03 -0.01 0.14 -0.04 2.15 2.21 1x6lA1 MET 345 HB3 -0.04 0.18 0.24 -0.04 2.03 2.37 1x6lA1 MET 345 HG2 -0.05 -0.06 0.04 -0.04 2.63 2.51 1x6lA1 MET 345 HG3 -0.06 0.02 -0.01 -0.04 2.56 2.47 1x6lA1 MET 345 HE3 -0.09 0.02 -0.03 -0.04 2.10 1.95 1x6lA1 LEU 346 H -0.01 0.60 -0.16 -0.55 8.37 8.25 1x6lA1 LEU 346 HA -0.12 0.00 0.43 -0.75 4.35 3.91 1x6lA1 LEU 346 HB2 0.04 0.14 0.11 -0.04 1.64 1.89 1x6lA1 LEU 346 HB3 0.09 -0.03 -0.01 -0.04 1.64 1.65 1x6lA1 LEU 346 HG -0.03 0.20 0.00 -0.04 1.64 1.76 1x6lA1 LEU 346 HD13 0.05 -0.02 -0.19 -0.04 0.93 0.72 1x6lA1 LEU 346 HD23 -0.17 -0.03 -0.09 -0.04 0.89 0.56 1x6lA1 ASP 347 H 0.02 0.49 -0.23 -0.55 8.40 8.13 1x6lA1 ASP 347 HA 0.07 0.05 0.51 -0.75 4.63 4.50 1x6lA1 ASP 347 HB2 0.02 0.11 0.18 -0.04 2.71 2.98 1x6lA1 ASP 347 HB3 0.03 -0.07 0.05 -0.04 2.70 2.67 1x6lA1 GLN 348 H 0.01 0.44 -0.25 -0.55 8.47 8.13 1x6lA1 GLN 348 HA 0.02 0.01 0.44 -0.75 4.36 4.06 1x6lA1 GLN 348 HB2 0.00 0.02 0.14 -0.04 2.15 2.28 1x6lA1 GLN 348 HB3 -0.01 0.25 0.24 -0.04 2.02 2.45 1x6lA1 GLN 348 HG2 -0.01 -0.05 -0.01 -0.04 2.40 2.29 1x6lA1 GLN 348 HG3 -0.00 -0.01 -0.17 -0.04 2.39 2.17 1x6lA1 GLN 348 HE21 0.00 -0.03 -0.01 -0.04 6.97 6.89 1x6lA1 GLN 348 HE22 -0.00 -0.02 -0.01 -0.04 7.69 7.62 1x6lA1 LEU 349 H -0.01 0.50 -0.11 -0.55 8.37 8.20 1x6lA1 LEU 349 HA 0.01 0.02 0.44 -0.75 4.35 4.06 1x6lA1 LEU 349 HB2 -0.13 0.02 0.10 -0.04 1.64 1.59 1x6lA1 LEU 349 HB3 -0.19 0.12 0.11 -0.04 1.64 1.63 1x6lA1 LEU 349 HG -0.00 -0.02 -0.15 -0.04 1.64 1.43 1x6lA1 LEU 349 HD13 -0.04 -0.01 -0.01 -0.04 0.93 0.82 1x6lA1 LEU 349 HD23 -0.66 0.00 -0.10 -0.04 0.89 0.10 1x6lA1 SER 350 H 0.15 0.54 -0.22 -0.55 8.46 8.39 1x6lA1 SER 350 HA 0.24 0.00 0.45 -0.75 4.49 4.43 1x6lA1 SER 350 HB2 0.10 0.05 0.16 -0.04 3.95 4.22 1x6lA1 SER 350 HB3 0.06 0.01 0.07 -0.04 3.93 4.03 1x6lA1 ALA 351 H 0.06 0.38 -0.42 -0.55 8.40 7.87 1x6lA1 ALA 351 HA 0.03 0.05 0.49 -0.75 4.34 4.15 1x6lA1 ALA 351 HB3 0.02 0.03 0.11 -0.04 1.41 1.53 1x6lA1 GLU 352 H 0.05 0.27 -0.40 -0.55 8.60 7.98 1x6lA1 GLU 352 HA 0.02 0.09 0.71 -0.75 4.29 4.36 1x6lA1 GLU 352 HB2 0.03 0.10 0.14 -0.04 2.09 2.32 1x6lA1 GLU 352 HB3 0.02 -0.07 0.06 -0.04 1.99 1.96 1x6lA1 GLU 352 HG2 0.01 -0.07 -0.03 -0.04 2.34 2.21 1x6lA1 GLU 352 HG3 0.02 0.30 0.08 -0.04 2.34 2.70 1x6lA1 THR 353 H 0.09 0.38 0.09 -0.55 8.28 8.28 1x6lA1 THR 353 HA 0.04 0.20 0.94 -0.75 4.39 4.81 1x6lA1 THR 353 HB 0.08 -0.00 0.08 -0.04 4.32 4.43 1x6lA1 THR 353 HG23 0.11 0.04 -0.04 -0.04 1.22 1.29 1x6lA1 GLY 354 H 0.05 0.48 0.11 -0.55 8.43 8.53 1x6lA1 GLY 354 HA2 0.01 0.08 0.38 -0.51 4.01 3.96 1x6lA1 GLY 354 HA3 -0.00 0.05 0.60 -0.51 4.01 4.15 1x6lA1 ARG 355 H -0.03 -0.06 -0.33 -0.55 8.46 7.49 1x6lA1 ARG 355 HA -0.14 0.12 0.58 -0.75 4.34 4.15 1x6lA1 ARG 355 HB2 -0.42 -0.05 -0.07 -0.04 1.90 1.31 1x6lA1 ARG 355 HB3 -0.41 0.08 0.04 -0.04 1.80 1.46 1x6lA1 ARG 355 HG2 -0.08 0.01 -0.03 -0.04 1.67 1.53 1x6lA1 ARG 355 HG3 -0.04 0.04 -0.16 -0.04 1.67 1.47 1x6lA1 ARG 355 HD2 0.01 -0.02 -0.01 -0.04 3.22 3.15 1x6lA1 ARG 355 HD3 0.07 -0.05 -0.03 -0.04 3.22 3.17 1x6lA1 LYS 356 H -0.25 0.18 0.17 -0.55 8.42 7.96 1x6lA1 LYS 356 HA -0.14 0.13 0.85 -0.75 4.32 4.40 1x6lA1 LYS 356 HB2 -0.09 0.00 0.12 -0.04 1.87 1.85 1x6lA1 LYS 356 HB3 -0.05 0.02 0.01 -0.04 1.79 1.73 1x6lA1 LYS 356 HG2 -0.07 0.01 -0.04 -0.04 1.46 1.31 1x6lA1 LYS 356 HG3 -0.04 -0.02 0.00 -0.04 1.46 1.36 1x6lA1 LYS 356 HD2 -0.02 -0.02 -0.00 -0.04 1.69 1.61 1x6lA1 LYS 356 HD3 -0.05 0.12 -0.15 -0.04 1.68 1.56 1x6lA1 LYS 356 HE2 -0.01 -0.03 -0.04 -0.04 2.99 2.87 1x6lA1 LYS 356 HE3 -0.03 0.09 -0.07 -0.04 2.99 2.94 1x6lA1 TYR 357 H 0.05 0.17 0.15 -0.55 8.29 8.11 1x6lA1 TYR 357 HA 0.04 0.36 0.95 -0.75 4.56 5.16 1x6lA1 TYR 357 HB2 0.02 -0.05 0.00 -0.04 3.06 2.99 1x6lA1 TYR 357 HB3 0.04 -0.04 -0.04 -0.04 2.98 2.90 1x6lA1 TYR 357 HD2 0.03 0.03 -0.20 -0.04 7.15 6.96 1x6lA1 TYR 357 HE2 0.02 0.06 -0.25 -0.04 6.85 6.64 1x6lA1 GLU 358 H 0.19 0.66 0.45 -0.55 8.60 9.35 1x6lA1 GLU 358 HA 0.09 0.21 1.00 -0.75 4.29 4.84 1x6lA1 GLU 358 HB2 0.18 0.04 0.04 -0.04 2.09 2.31 1x6lA1 GLU 358 HB3 0.19 -0.10 -0.08 -0.04 1.99 1.95 1x6lA1 GLU 358 HG2 0.09 0.02 -0.04 -0.04 2.34 2.37 1x6lA1 GLU 358 HG3 0.10 0.06 -0.22 -0.04 2.34 2.24 1x6lA1 LEU 359 H 0.05 0.22 0.24 -0.55 8.37 8.33 1x6lA1 LEU 359 HA 0.08 0.26 1.02 -0.75 4.35 4.96 1x6lA1 LEU 359 HB2 0.04 0.02 0.01 -0.04 1.64 1.67 1x6lA1 LEU 359 HB3 0.03 0.13 0.32 -0.04 1.64 2.07 1x6lA1 LEU 359 HG 0.03 -0.09 -0.16 -0.04 1.64 1.38 1x6lA1 LEU 359 HD13 0.04 0.01 0.07 -0.04 0.93 1.01 1x6lA1 LEU 359 HD23 0.01 0.06 0.01 -0.04 0.89 0.93 1x6lA1 THR 360 H 0.12 0.56 0.38 -0.55 8.28 8.79 1x6lA1 THR 360 HA 0.01 0.33 1.02 -0.75 4.39 5.00 1x6lA1 THR 360 HB -0.09 -0.04 0.02 -0.04 4.32 4.17 1x6lA1 THR 360 HG23 0.18 -0.02 -0.30 -0.04 1.22 1.04 1x6lA1 SER 361 H 0.02 0.34 0.23 -0.55 8.46 8.51 1x6lA1 SER 361 HA 0.21 -0.04 0.68 -0.75 4.49 4.59 1x6lA1 SER 361 HB2 0.13 0.06 -0.05 -0.04 3.95 4.05 1x6lA1 SER 361 HB3 0.19 -0.02 -0.04 -0.04 3.93 4.03 1x6lA1 ALA 362 H 0.25 0.25 0.10 -0.55 8.40 8.44 1x6lA1 ALA 362 HA 0.18 0.31 0.83 -0.75 4.34 4.90 1x6lA1 ALA 362 HB3 0.22 -0.04 -0.01 -0.04 1.41 1.54 1x6lA1 ILE 363 H 0.07 0.60 0.24 -0.55 8.25 8.61 1x6lA1 ILE 363 HA 0.11 0.18 0.94 -0.75 4.18 4.66 1x6lA1 ILE 363 HB -0.00 -0.01 0.04 -0.04 1.89 1.88 1x6lA1 ILE 363 HG12 -0.11 -0.00 -0.23 -0.04 1.49 1.11 1x6lA1 ILE 363 HG13 -0.09 -0.00 -0.44 -0.04 1.21 0.63 1x6lA1 ILE 363 HG23 0.05 0.03 -0.34 -0.04 0.93 0.63 1x6lA1 ILE 363 HD13 -0.61 0.01 -0.13 -0.04 0.88 0.11 1x6lA1 SER 364 H 0.13 0.14 0.12 -0.55 8.46 8.31 1x6lA1 SER 364 HA 0.03 0.09 0.48 -0.75 4.49 4.34 1x6lA1 SER 364 HB2 -0.26 0.05 0.09 -0.04 3.95 3.79 1x6lA1 SER 364 HB3 -0.10 0.05 0.07 -0.04 3.93 3.91 1x6lA1 ALA 365 H -0.13 0.25 0.12 -0.55 8.40 8.09 1x6lA1 ALA 365 HA -0.07 0.18 0.50 -0.75 4.34 4.20 1x6lA1 ALA 365 HB3 0.08 0.00 -0.19 -0.04 1.41 1.26 1x6lA1 GLY 366 H -0.28 -0.01 -0.27 -0.55 8.43 7.32 1x6lA1 GLY 366 HA2 -0.57 0.13 0.47 -0.51 4.01 3.53 1x6lA1 GLY 366 HA3 -0.49 0.02 0.24 -0.51 4.01 3.26 1x6lA1 LYS 367 H -0.10 0.23 0.11 -0.55 8.42 8.10 1x6lA1 LYS 367 HA -0.04 0.13 0.34 -0.75 4.32 3.99 1x6lA1 LYS 367 HB2 -0.04 0.14 0.10 -0.04 1.87 2.03 1x6lA1 LYS 367 HB3 -0.00 -0.06 0.09 -0.04 1.79 1.78 1x6lA1 LYS 367 HG2 -0.01 -0.02 -0.22 -0.04 1.46 1.17 1x6lA1 LYS 367 HG3 -0.02 0.03 0.03 -0.04 1.46 1.46 1x6lA1 LYS 367 HD2 -0.02 0.05 0.02 -0.04 1.69 1.70 1x6lA1 LYS 367 HD3 -0.01 -0.02 -0.01 -0.04 1.68 1.59 1x6lA1 LYS 367 HE2 -0.01 0.02 -0.02 -0.04 2.99 2.93 1x6lA1 LYS 367 HE3 -0.01 -0.02 -0.05 -0.04 2.99 2.87 1x6lA1 ASP 368 H 0.03 0.06 -0.22 -0.55 8.40 7.72 1x6lA1 ASP 368 HA -0.01 0.11 0.29 -0.75 4.63 4.26 1x6lA1 ASP 368 HB2 0.00 0.07 -0.03 -0.04 2.71 2.72 1x6lA1 ASP 368 HB3 0.04 0.00 0.04 -0.04 2.70 2.73 1x6lA1 LYS 369 H -0.06 0.10 -0.41 -0.55 8.42 7.49 1x6lA1 LYS 369 HA -0.07 0.19 0.57 -0.75 4.32 4.26 1x6lA1 LYS 369 HB2 -0.16 -0.01 0.02 -0.04 1.87 1.67 1x6lA1 LYS 369 HB3 -0.11 -0.01 -0.00 -0.04 1.79 1.63 1x6lA1 LYS 369 HG2 -0.11 0.13 -0.12 -0.04 1.46 1.32 1x6lA1 LYS 369 HG3 -0.11 -0.11 -0.11 -0.04 1.46 1.08 1x6lA1 LYS 369 HD2 -0.60 -0.13 -0.02 -0.04 1.69 0.90 1x6lA1 LYS 369 HD3 -0.81 -0.02 -0.04 -0.04 1.68 0.76 1x6lA1 LYS 369 HE2 -0.91 0.02 -0.05 -0.04 2.99 2.01 1x6lA1 LYS 369 HE3 -0.21 0.13 -0.08 -0.04 2.99 2.79 1x6lA1 ILE 370 H -0.05 0.51 -0.10 -0.55 8.25 8.07 1x6lA1 ILE 370 HA 0.18 -0.00 0.39 -0.75 4.18 3.99 1x6lA1 ILE 370 HB -0.01 0.02 0.06 -0.04 1.89 1.92 1x6lA1 ILE 370 HG12 -0.06 -0.02 -0.05 -0.04 1.49 1.31 1x6lA1 ILE 370 HG13 -0.06 0.09 -0.22 -0.04 1.21 0.97 1x6lA1 ILE 370 HG23 0.10 -0.01 -0.18 -0.04 0.93 0.80 1x6lA1 ILE 370 HD13 -0.08 -0.03 -0.18 -0.04 0.88 0.54 1x6lA1 ASP 371 H -0.02 0.56 -0.23 -0.55 8.40 8.15 1x6lA1 ASP 371 HA -0.03 0.11 0.47 -0.75 4.63 4.43 1x6lA1 ASP 371 HB2 -0.03 0.07 0.01 -0.04 2.71 2.71 1x6lA1 ASP 371 HB3 -0.03 -0.05 0.10 -0.04 2.70 2.68 1x6lA1 LYS 372 H -0.10 0.37 -0.79 -0.55 8.42 7.36 1x6lA1 LYS 372 HA -0.10 0.10 0.66 -0.75 4.32 4.23 1x6lA1 LYS 372 HB2 -0.16 0.25 0.07 -0.04 1.87 1.99 1x6lA1 LYS 372 HB3 -0.14 -0.17 0.07 -0.04 1.79 1.50 1x6lA1 LYS 372 HG2 -0.06 -0.07 -0.02 -0.04 1.46 1.26 1x6lA1 LYS 372 HG3 -0.07 0.19 0.00 -0.04 1.46 1.54 1x6lA1 LYS 372 HD2 -0.07 0.04 0.04 -0.04 1.69 1.66 1x6lA1 LYS 372 HD3 -0.06 -0.11 0.02 -0.04 1.68 1.50 1x6lA1 LYS 372 HE2 -0.03 -0.07 -0.05 -0.04 2.99 2.80 1x6lA1 LYS 372 HE3 -0.03 0.12 -0.09 -0.04 2.99 2.94 1x6lA1 VAL 373 H -0.24 0.50 -0.24 -0.55 8.24 7.72 1x6lA1 VAL 373 HA -0.35 0.07 0.90 -0.75 4.13 4.00 1x6lA1 VAL 373 HB -1.31 0.08 0.04 -0.04 2.12 0.89 1x6lA1 VAL 373 HG13 -1.06 -0.03 -0.17 -0.04 0.97 -0.33 1x6lA1 VAL 373 HG23 -0.65 0.00 -0.21 -0.04 0.95 0.05 1x6lA1 ALA 374 H -0.24 0.17 0.04 -0.55 8.40 7.82 1x6lA1 ALA 374 HA -0.11 0.24 0.72 -0.75 4.34 4.43 1x6lA1 ALA 374 HB3 -0.06 0.03 0.13 -0.04 1.41 1.46 1x6lA1 TYR 375 H -0.14 0.53 -0.09 -0.55 8.29 8.04 1x6lA1 TYR 375 HA 0.01 -0.00 0.36 -0.75 4.56 4.18 1x6lA1 TYR 375 HB2 -0.04 0.09 0.05 -0.04 3.06 3.12 1x6lA1 TYR 375 HB3 -0.02 0.03 -0.02 -0.04 2.98 2.92 1x6lA1 TYR 375 HD2 -0.03 0.05 -0.02 -0.04 7.15 7.10 1x6lA1 TYR 375 HE2 -0.23 0.01 0.00 -0.04 6.85 6.58 1x6lA1 ASN 376 H 0.06 0.14 -0.30 -0.55 8.53 7.89 1x6lA1 ASN 376 HA 0.05 0.08 0.13 -0.75 4.76 4.27 1x6lA1 ASN 376 HB2 0.02 0.10 -0.08 -0.04 2.88 2.87 1x6lA1 ASN 376 HB3 0.03 0.02 -0.35 -0.04 2.79 2.44 1x6lA1 ASN 376 HD21 -0.00 -0.07 -0.07 -0.04 7.03 6.85 1x6lA1 ASN 376 HD22 0.01 0.05 -0.11 -0.04 7.74 7.64 1x6lA1 VAL 377 H 0.02 0.24 -0.58 -0.55 8.24 7.37 1x6lA1 VAL 377 HA 0.02 0.22 0.78 -0.75 4.13 4.40 1x6lA1 VAL 377 HB 0.01 0.06 0.12 -0.04 2.12 2.26 1x6lA1 VAL 377 HG13 0.01 -0.00 -0.09 -0.04 0.97 0.85 1x6lA1 VAL 377 HG23 0.00 -0.01 -0.07 -0.04 0.95 0.82 1x6lA1 ALA 378 H 0.06 0.35 0.13 -0.55 8.40 8.40 1x6lA1 ALA 378 HA 0.06 0.08 0.41 -0.75 4.34 4.14 1x6lA1 ALA 378 HB3 0.20 -0.02 0.02 -0.04 1.41 1.57 1x6lA1 GLN 379 H 0.09 0.59 -0.25 -0.55 8.47 8.36 1x6lA1 GLN 379 HA 0.05 -0.01 0.29 -0.75 4.36 3.94 1x6lA1 GLN 379 HB2 0.02 -0.00 0.02 -0.04 2.15 2.14 1x6lA1 GLN 379 HB3 0.07 0.05 0.05 -0.04 2.02 2.14 1x6lA1 GLN 379 HG2 0.04 0.08 -0.24 -0.04 2.40 2.23 1x6lA1 GLN 379 HG3 0.02 0.05 -0.33 -0.04 2.39 2.08 1x6lA1 GLN 379 HE21 0.02 0.30 -0.04 -0.04 6.97 7.20 1x6lA1 GLN 379 HE22 0.03 0.30 0.06 -0.04 7.69 8.04 1x6lA1 ASN 380 H 0.03 0.32 -0.61 -0.55 8.53 7.72 1x6lA1 ASN 380 HA 0.01 0.11 0.43 -0.75 4.76 4.54 1x6lA1 ASN 380 HB2 0.02 0.09 0.04 -0.04 2.88 2.99 1x6lA1 ASN 380 HB3 0.01 -0.05 0.11 -0.04 2.79 2.82 1x6lA1 ASN 380 HD21 0.01 0.03 0.11 -0.04 7.03 7.13 1x6lA1 ASN 380 HD22 0.02 0.04 0.13 -0.04 7.74 7.88 1x6lA1 SER 381 H 0.02 0.46 -0.36 -0.55 8.46 8.04 1x6lA1 SER 381 HA 0.01 0.17 0.85 -0.75 4.49 4.77 1x6lA1 SER 381 HB2 0.01 0.00 -0.10 -0.04 3.95 3.82 1x6lA1 SER 381 HB3 0.01 0.01 0.02 -0.04 3.93 3.93 1x6lA1 MET 382 H 0.01 0.22 -0.15 -0.55 8.47 8.00 1x6lA1 MET 382 HA -0.01 0.16 0.98 -0.75 4.52 4.90 1x6lA1 MET 382 HB2 0.01 -0.01 -0.05 -0.04 2.15 2.05 1x6lA1 MET 382 HB3 -0.01 0.01 0.02 -0.04 2.03 2.02 1x6lA1 MET 382 HG2 0.03 -0.03 -0.21 -0.04 2.63 2.37 1x6lA1 MET 382 HG3 0.04 0.05 -0.21 -0.04 2.56 2.40 1x6lA1 MET 382 HE3 0.15 -0.01 -0.15 -0.04 2.10 2.05 1x6lA1 ASP 383 H -0.06 0.69 0.45 -0.55 8.40 8.93 1x6lA1 ASP 383 HA -0.21 0.19 0.72 -0.75 4.63 4.58 1x6lA1 ASP 383 HB2 -0.11 -0.09 0.13 -0.04 2.71 2.60 1x6lA1 ASP 383 HB3 -0.45 0.02 0.01 -0.04 2.70 2.24 1x6lA1 HIS 384 H -0.13 0.20 0.26 -0.55 8.41 8.19 1x6lA1 HIS 384 HA -0.20 0.34 0.80 -0.75 4.63 4.81 1x6lA1 HIS 384 HB2 -0.60 -0.16 -0.10 -0.04 3.26 2.36 1x6lA1 HIS 384 HB3 -0.67 -0.02 -0.10 -0.04 3.20 2.36 1x6lA1 HIS 384 HD2 0.03 -0.09 -0.21 -0.04 6.97 6.65 1x6lA1 HIS 384 HE1 -0.02 0.08 -0.05 -0.04 7.75 7.72 1x6lA1 ILE 385 H -0.19 0.74 0.24 -0.55 8.25 8.49 1x6lA1 ILE 385 HA -0.16 0.12 0.95 -0.75 4.18 4.34 1x6lA1 ILE 385 HB -0.12 0.09 0.05 -0.04 1.89 1.87 1x6lA1 ILE 385 HG12 -0.03 -0.01 -0.11 -0.04 1.49 1.30 1x6lA1 ILE 385 HG13 -0.06 0.04 -0.38 -0.04 1.21 0.76 1x6lA1 ILE 385 HG23 -0.19 -0.03 -0.23 -0.04 0.93 0.44 1x6lA1 ILE 385 HD13 -0.09 -0.01 -0.14 -0.04 0.88 0.60 1x6lA1 PHE 386 H -0.16 0.50 0.12 -0.55 8.34 8.25 1x6lA1 PHE 386 HA -0.19 0.20 0.66 -0.75 4.62 4.54 1x6lA1 PHE 386 HB2 -0.29 -0.08 -0.00 -0.04 3.15 2.74 1x6lA1 PHE 386 HB3 -1.60 -0.02 -0.14 -0.04 3.06 1.26 1x6lA1 PHE 386 HD2 -0.22 -0.01 -0.29 -0.04 7.28 6.73 1x6lA1 PHE 386 HE2 -0.11 0.02 -0.25 -0.04 7.38 6.99 1x6lA1 PHE 386 HZ -0.21 0.07 -0.23 -0.04 7.32 6.91 1x6lA1 LEU 387 H 0.21 0.63 0.25 -0.55 8.37 8.92 1x6lA1 LEU 387 HA 0.04 0.06 0.44 -0.75 4.35 4.14 1x6lA1 LEU 387 HB2 0.04 0.06 0.00 -0.04 1.64 1.70 1x6lA1 LEU 387 HB3 0.15 0.01 0.18 -0.04 1.64 1.94 1x6lA1 LEU 387 HG 0.03 -0.12 -0.26 -0.04 1.64 1.25 1x6lA1 LEU 387 HD13 -0.05 0.01 -0.18 -0.04 0.93 0.67 1x6lA1 LEU 387 HD23 0.06 0.00 -0.06 -0.04 0.89 0.85 1x6lA1 MET 388 H 0.01 0.76 0.22 -0.55 8.47 8.91 1x6lA1 MET 388 HA -0.37 0.04 0.39 -0.75 4.52 3.83 1x6lA1 MET 388 HB2 -0.14 -0.01 0.16 -0.04 2.15 2.13 1x6lA1 MET 388 HB3 -0.60 -0.06 0.04 -0.04 2.03 1.36 1x6lA1 MET 388 HG2 0.23 -0.05 -0.16 -0.04 2.63 2.61 1x6lA1 MET 388 HG3 0.10 0.20 0.02 -0.04 2.56 2.84 1x6lA1 MET 388 HE3 0.07 -0.02 -0.14 -0.04 2.10 1.96 1x6lA1 SER 389 H -0.18 0.55 0.10 -0.55 8.46 8.38 1x6lA1 SER 389 HA -0.26 0.05 0.42 -0.75 4.49 3.95 1x6lA1 SER 389 HB2 0.11 0.06 0.23 -0.04 3.95 4.31 1x6lA1 SER 389 HB3 0.10 -0.01 0.12 -0.04 3.93 4.10 1x6lA1 TYR 390 H -0.85 0.74 -0.08 -0.55 8.29 7.55 1x6lA1 TYR 390 HA -0.47 0.23 0.60 -0.75 4.56 4.17 1x6lA1 TYR 390 HB2 -0.05 -0.14 0.03 -0.04 3.06 2.85 1x6lA1 TYR 390 HB3 -0.16 0.10 -0.13 -0.04 2.98 2.75 1x6lA1 TYR 390 HD2 -0.08 0.07 -0.49 -0.04 7.15 6.61 1x6lA1 TYR 390 HE2 -0.28 0.00 -0.18 -0.04 6.85 6.36 1x6lA1 ASP 391 H 0.14 0.07 0.13 -0.55 8.40 8.19 1x6lA1 ASP 391 HA 0.27 0.02 0.36 -0.75 4.63 4.52 1x6lA1 ASP 391 HB2 0.10 0.25 0.01 -0.04 2.71 3.03 1x6lA1 ASP 391 HB3 0.13 -0.01 0.16 -0.04 2.70 2.93 1x6lA1 PHE 392 H 0.06 0.59 -0.14 -0.55 8.34 8.30 1x6lA1 PHE 392 HA 0.27 0.03 0.34 -0.75 4.62 4.50 1x6lA1 PHE 392 HB2 0.34 -0.01 0.01 -0.04 3.15 3.45 1x6lA1 PHE 392 HB3 0.26 0.01 -0.06 -0.04 3.06 3.23 1x6lA1 PHE 392 HD2 0.05 -0.10 -0.34 -0.04 7.28 6.85 1x6lA1 PHE 392 HE2 -0.15 0.01 -0.29 -0.04 7.38 6.91 1x6lA1 PHE 392 HZ -0.09 -0.01 -0.34 -0.04 7.32 6.83 1x6lA1 TYR 393 H 0.51 0.02 -0.15 -0.55 8.29 8.12 1x6lA1 TYR 393 HA 0.37 0.22 0.63 -0.75 4.56 5.04 1x6lA1 TYR 393 HB2 0.40 -0.01 -0.33 -0.04 3.06 3.08 1x6lA1 TYR 393 HB3 0.57 -0.01 0.00 -0.04 2.98 3.50 1x6lA1 TYR 393 HD2 0.24 0.22 -0.35 -0.04 7.15 7.22 1x6lA1 TYR 393 HE2 0.05 0.04 -0.23 -0.04 6.85 6.66 1x6lA1 GLY 394 H -0.10 0.42 0.17 -0.55 8.43 8.37 1x6lA1 GLY 394 HA2 -0.66 0.06 0.35 -0.51 4.01 3.25 1x6lA1 GLY 394 HA3 -0.75 0.05 0.38 -0.51 4.01 3.17 1x6lA1 ALA 395 H -0.49 0.20 0.16 -0.55 8.40 7.72 1x6lA1 ALA 395 HA -0.04 0.15 0.27 -0.75 4.34 3.97 1x6lA1 ALA 395 HB3 -0.13 0.05 0.13 -0.04 1.41 1.42 1x6lA1 PHE 396 H -0.62 0.00 -0.62 -0.55 8.34 6.55 1x6lA1 PHE 396 HA 0.08 0.10 0.41 -0.75 4.62 4.46 1x6lA1 PHE 396 HB2 0.06 0.05 0.05 -0.04 3.15 3.28 1x6lA1 PHE 396 HB3 0.01 -0.03 0.01 -0.04 3.06 3.01 1x6lA1 PHE 396 HD2 0.02 -0.00 -0.24 -0.04 7.28 7.02 1x6lA1 PHE 396 HE2 0.03 0.04 -0.15 -0.04 7.38 7.25 1x6lA1 PHE 396 HZ 0.10 0.19 -0.57 -0.04 7.32 7.00 1x6lA1 ASP 397 H 0.02 0.41 -0.59 -0.55 8.40 7.68 1x6lA1 ASP 397 HA 0.18 0.09 0.71 -0.75 4.63 4.86 1x6lA1 ASP 397 HB2 0.37 0.02 -0.16 -0.04 2.71 2.90 1x6lA1 ASP 397 HB3 0.20 0.10 0.17 -0.04 2.70 3.12 1x6lA1 LEU 398 H 0.12 0.19 0.02 -0.55 8.37 8.15 1x6lA1 LEU 398 HA 0.06 0.13 0.55 -0.75 4.35 4.34 1x6lA1 LEU 398 HB2 0.06 0.00 0.03 -0.04 1.64 1.69 1x6lA1 LEU 398 HB3 0.05 0.21 0.12 -0.04 1.64 1.97 1x6lA1 LEU 398 HG 0.14 0.01 -0.10 -0.04 1.64 1.66 1x6lA1 LEU 398 HD13 0.09 0.01 -0.19 -0.04 0.93 0.79 1x6lA1 LEU 398 HD23 0.29 -0.03 -0.21 -0.04 0.89 0.89 1x6lA1 LYS 399 H 0.03 -0.05 -0.27 -0.55 8.42 7.58 1x6lA1 LYS 399 HA -0.06 0.22 0.92 -0.75 4.32 4.65 1x6lA1 LYS 399 HB2 0.02 -0.08 0.10 -0.04 1.87 1.87 1x6lA1 LYS 399 HB3 -0.01 0.06 -0.04 -0.04 1.79 1.76 1x6lA1 LYS 399 HG2 -0.01 0.07 -0.02 -0.04 1.46 1.46 1x6lA1 LYS 399 HG3 0.02 -0.08 -0.08 -0.04 1.46 1.28 1x6lA1 LYS 399 HD2 0.02 -0.02 0.00 -0.04 1.69 1.65 1x6lA1 LYS 399 HD3 0.00 0.02 -0.01 -0.04 1.68 1.66 1x6lA1 LYS 399 HE2 0.00 0.02 -0.01 -0.04 2.99 2.96 1x6lA1 LYS 399 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.94 1x6lA1 ASN 400 H 0.04 -0.01 -0.03 -0.55 8.53 7.98 1x6lA1 ASN 400 HA -0.00 0.23 0.80 -0.75 4.76 5.04 1x6lA1 ASN 400 HB2 0.14 -0.05 0.17 -0.04 2.88 3.10 1x6lA1 ASN 400 HB3 0.16 0.05 0.03 -0.04 2.79 2.99 1x6lA1 ASN 400 HD21 0.03 0.02 -0.00 -0.04 7.03 7.03 1x6lA1 ASN 400 HD22 0.05 -0.02 0.04 -0.04 7.74 7.78 1x6lA1 LEU 401 H -0.17 0.38 0.10 -0.55 8.37 8.13 1x6lA1 LEU 401 HA -0.27 0.09 0.67 -0.75 4.35 4.08 1x6lA1 LEU 401 HB2 -0.40 0.15 -0.01 -0.04 1.64 1.34 1x6lA1 LEU 401 HB3 -1.10 -0.16 -0.04 -0.04 1.64 0.30 1x6lA1 LEU 401 HG -0.45 0.30 -0.22 -0.04 1.64 1.22 1x6lA1 LEU 401 HD13 -0.66 -0.04 -0.33 -0.04 0.93 -0.14 1x6lA1 LEU 401 HD23 -1.48 -0.02 -0.34 -0.04 0.89 -0.99 1x6lA1 GLY 402 H -0.04 0.22 0.11 -0.55 8.43 8.17 1x6lA1 GLY 402 HA2 -0.70 0.02 0.30 -0.51 4.01 3.12 1x6lA1 GLY 402 HA3 -1.57 0.15 0.30 -0.51 4.01 2.38 1x6lA1 HIS 403 H -0.59 0.17 0.08 -0.55 8.41 7.53 1x6lA1 HIS 403 HA -0.07 0.04 0.51 -0.75 4.63 4.35 1x6lA1 HIS 403 HB2 -0.14 0.12 0.14 -0.04 3.26 3.35 1x6lA1 HIS 403 HB3 -0.05 -0.12 0.04 -0.04 3.20 3.02 1x6lA1 HIS 403 HD2 -0.42 0.08 0.01 -0.04 6.97 6.59 1x6lA1 HIS 403 HE1 0.05 0.05 -0.11 -0.04 7.75 7.70 1x6lA1 GLN 404 H 0.29 0.15 0.21 -0.55 8.47 8.57 1x6lA1 GLN 404 HA 0.53 0.03 0.46 -0.75 4.36 4.62 1x6lA1 GLN 404 HB2 0.22 -0.08 0.24 -0.04 2.15 2.48 1x6lA1 GLN 404 HB3 0.23 0.15 0.19 -0.04 2.02 2.55 1x6lA1 GLN 404 HG2 0.13 0.16 0.01 -0.04 2.40 2.66 1x6lA1 GLN 404 HG3 0.11 -0.02 -0.12 -0.04 2.39 2.31 1x6lA1 GLN 404 HE21 -0.66 -0.01 -0.01 -0.04 6.97 6.25 1x6lA1 GLN 404 HE22 -0.06 0.19 0.34 -0.04 7.69 8.13 1x6lA1 THR 405 H 0.20 -0.01 -0.19 -0.55 8.28 7.73 1x6lA1 THR 405 HA 0.12 0.25 0.60 -0.75 4.39 4.60 1x6lA1 THR 405 HB 0.01 -0.17 -0.22 -0.04 4.32 3.90 1x6lA1 THR 405 HG23 -0.01 -0.04 -0.13 -0.04 1.22 1.00 1x6lA1 ALA 406 H 0.22 -0.01 -0.13 -0.55 8.40 7.93 1x6lA1 ALA 406 HA -0.09 0.15 0.38 -0.75 4.34 4.03 1x6lA1 ALA 406 HB3 -0.15 0.01 0.01 -0.04 1.41 1.23 1x6lA1 LEU 407 H -0.12 0.49 0.37 -0.55 8.37 8.56 1x6lA1 LEU 407 HA -0.10 0.02 0.74 -0.75 4.35 4.25 1x6lA1 LEU 407 HB2 -0.11 0.01 0.21 -0.04 1.64 1.71 1x6lA1 LEU 407 HB3 -0.14 0.14 0.26 -0.04 1.64 1.86 1x6lA1 LEU 407 HG -0.33 -0.05 -0.15 -0.04 1.64 1.07 1x6lA1 LEU 407 HD13 -0.62 -0.02 0.07 -0.04 0.93 0.31 1x6lA1 LEU 407 HD23 -0.17 0.01 -0.04 -0.04 0.89 0.65 1x6lA1 ASN 408 H -0.16 0.51 0.28 -0.55 8.53 8.61 1x6lA1 ASN 408 HA -0.15 0.10 0.89 -0.75 4.76 4.84 1x6lA1 ASN 408 HB2 -0.14 0.15 0.07 -0.04 2.88 2.92 1x6lA1 ASN 408 HB3 -0.13 -0.05 0.15 -0.04 2.79 2.72 1x6lA1 ASN 408 HD21 -0.11 -0.02 -0.04 -0.04 7.03 6.81 1x6lA1 ASN 408 HD22 -0.11 0.27 0.02 -0.04 7.74 7.88 1x6lA1 ALA 409 H -0.15 0.15 0.11 -0.55 8.40 7.96 1x6lA1 ALA 409 HA -0.21 0.08 0.49 -0.75 4.34 3.96 1x6lA1 ALA 409 HB3 -0.18 0.10 0.10 -0.04 1.41 1.38 1x6lA1 PRO 410 HA -0.53 -0.02 0.46 -0.51 4.44 3.85 1x6lA1 PRO 410 HB2 -3.21 -0.11 0.03 -0.04 2.28 -1.05 1x6lA1 PRO 410 HB3 -1.34 0.01 0.08 -0.04 2.02 0.74 1x6lA1 PRO 410 HG2 -1.23 -0.04 -0.07 -0.04 2.03 0.65 1x6lA1 PRO 410 HG3 -1.12 0.07 0.03 -0.04 2.03 0.97 1x6lA1 PRO 410 HD2 -0.39 0.24 0.22 -0.04 3.68 3.71 1x6lA1 PRO 410 HD3 -0.38 0.12 0.17 -0.04 3.65 3.52 1x6lA1 ALA 411 H -0.39 0.07 0.12 -0.55 8.40 7.65 1x6lA1 ALA 411 HA -0.15 0.19 0.40 -0.75 4.34 4.02 1x6lA1 ALA 411 HB3 0.03 0.01 0.08 -0.04 1.41 1.48 1x6lA1 TRP 412 H -0.31 -0.01 -0.20 -0.55 7.97 6.90 1x6lA1 TRP 412 HA -0.03 0.17 0.50 -0.75 4.62 4.50 1x6lA1 TRP 412 HB2 -0.05 0.07 0.09 -0.04 3.23 3.30 1x6lA1 TRP 412 HB3 -0.04 -0.02 0.03 -0.04 3.23 3.16 1x6lA1 TRP 412 HD1 -0.10 0.08 -0.29 -0.04 7.22 6.87 1x6lA1 TRP 412 HE1 -0.25 0.13 -0.13 -0.04 10.20 9.91 1x6lA1 TRP 412 HE3 -0.03 0.02 0.01 -0.04 7.59 7.55 1x6lA1 TRP 412 HZ2 -1.06 -0.01 -0.06 -0.04 7.44 6.26 1x6lA1 TRP 412 HZ3 0.03 -0.00 0.01 -0.04 7.13 7.12 1x6lA1 TRP 412 HH2 -0.52 -0.00 -0.04 -0.04 7.19 6.59 1x6lA1 LYS 413 H -0.48 0.22 -0.85 -0.55 8.42 6.75 1x6lA1 LYS 413 HA -0.07 0.13 0.43 -0.75 4.32 4.05 1x6lA1 LYS 413 HB2 0.05 0.18 -0.21 -0.04 1.87 1.85 1x6lA1 LYS 413 HB3 -0.36 -0.07 0.02 -0.04 1.79 1.34 1x6lA1 LYS 413 HG2 -0.09 -0.18 -0.08 -0.04 1.46 1.07 1x6lA1 LYS 413 HG3 -0.03 0.05 -0.01 -0.04 1.46 1.43 1x6lA1 LYS 413 HD2 0.06 0.09 -0.02 -0.04 1.69 1.78 1x6lA1 LYS 413 HD3 -0.00 -0.02 -0.02 -0.04 1.68 1.60 1x6lA1 LYS 413 HE2 0.05 0.04 -0.04 -0.04 2.99 3.00 1x6lA1 LYS 413 HE3 0.00 -0.10 -0.12 -0.04 2.99 2.73 1x6lA1 PRO 414 HA -0.16 0.10 0.40 -0.51 4.44 4.27 1x6lA1 PRO 414 HB2 -0.07 0.03 0.02 -0.04 2.28 2.21 1x6lA1 PRO 414 HB3 -0.10 0.05 0.06 -0.04 2.02 1.99 1x6lA1 PRO 414 HG2 -0.06 0.01 -0.04 -0.04 2.03 1.90 1x6lA1 PRO 414 HG3 -0.05 0.06 0.01 -0.04 2.03 2.01 1x6lA1 PRO 414 HD2 -0.06 0.10 0.01 -0.04 3.68 3.69 1x6lA1 PRO 414 HD3 -0.09 0.30 -0.05 -0.04 3.65 3.76 1x6lA1 ASP 415 H -0.08 0.05 -0.50 -0.55 8.40 7.32 1x6lA1 ASP 415 HA -0.06 0.20 0.59 -0.75 4.63 4.61 1x6lA1 ASP 415 HB2 -0.03 0.00 0.08 -0.04 2.71 2.72 1x6lA1 ASP 415 HB3 -0.04 0.01 -0.01 -0.04 2.70 2.62 1x6lA1 THR 416 H -0.11 0.31 -0.43 -0.55 8.28 7.50 1x6lA1 THR 416 HA -0.03 -0.04 0.31 -0.75 4.39 3.88 1x6lA1 THR 416 HB -0.13 -0.04 0.01 -0.04 4.32 4.12 1x6lA1 THR 416 HG23 0.03 -0.03 -0.27 -0.04 1.22 0.91 1x6lA1 ALA 417 H -0.01 0.06 0.16 -0.55 8.40 8.07 1x6lA1 ALA 417 HA -0.02 0.17 0.55 -0.75 4.34 4.29 1x6lA1 ALA 417 HB3 0.03 -0.01 0.10 -0.04 1.41 1.49 1x6lA1 TYR 418 H 0.09 0.08 -0.02 -0.55 8.29 7.89 1x6lA1 TYR 418 HA -0.40 0.06 0.48 -0.75 4.56 3.94 1x6lA1 TYR 418 HB2 -0.22 0.00 0.12 -0.04 3.06 2.93 1x6lA1 TYR 418 HB3 -0.46 0.03 0.03 -0.04 2.98 2.54 1x6lA1 TYR 418 HD2 0.02 -0.00 -0.07 -0.04 7.15 7.05 1x6lA1 TYR 418 HE2 -0.06 -0.02 -0.02 -0.04 6.85 6.71 1x6lA1 THR 419 H -0.41 0.39 0.27 -0.55 8.28 7.98 1x6lA1 THR 419 HA -0.54 0.22 0.57 -0.75 4.39 3.89 1x6lA1 THR 419 HB -0.18 0.09 -0.26 -0.04 4.32 3.94 1x6lA1 THR 419 HG23 -0.16 0.02 -0.59 -0.04 1.22 0.44 1x6lA1 THR 420 H -0.03 0.54 0.16 -0.55 8.28 8.41 1x6lA1 THR 420 HA 0.18 -0.01 0.48 -0.75 4.39 4.29 1x6lA1 THR 420 HB -0.07 0.03 0.34 -0.04 4.32 4.58 1x6lA1 THR 420 HG23 0.07 -0.03 0.03 -0.04 1.22 1.26 1x6lA1 VAL 421 H -0.15 0.58 0.13 -0.55 8.24 8.25 1x6lA1 VAL 421 HA -0.02 0.07 0.46 -0.75 4.13 3.88 1x6lA1 VAL 421 HB -0.12 -0.02 0.13 -0.04 2.12 2.07 1x6lA1 VAL 421 HG13 -0.00 0.00 -0.05 -0.04 0.97 0.88 1x6lA1 VAL 421 HG23 -0.40 0.10 0.07 -0.04 0.95 0.68 1x6lA1 ASN 422 H -0.10 0.13 -0.23 -0.55 8.53 7.78 1x6lA1 ASN 422 HA -0.04 0.05 0.44 -0.75 4.76 4.45 1x6lA1 ASN 422 HB2 -0.13 0.06 0.21 -0.04 2.88 2.98 1x6lA1 ASN 422 HB3 -0.07 -0.08 0.11 -0.04 2.79 2.71 1x6lA1 ASN 422 HD21 -0.06 0.05 0.01 -0.04 7.03 6.99 1x6lA1 ASN 422 HD22 -0.05 -0.04 0.03 -0.04 7.74 7.64 1x6lA1 GLY 423 H -0.06 0.33 -0.30 -0.55 8.43 7.87 1x6lA1 GLY 423 HA2 -0.06 0.04 0.47 -0.51 4.01 3.95 1x6lA1 GLY 423 HA3 -0.02 0.06 0.37 -0.51 4.01 3.90 1x6lA1 VAL 424 H 0.04 0.49 0.00 -0.55 8.24 8.22 1x6lA1 VAL 424 HA 0.02 0.01 0.41 -0.75 4.13 3.82 1x6lA1 VAL 424 HB 0.17 0.07 0.19 -0.04 2.12 2.51 1x6lA1 VAL 424 HG13 0.05 0.00 -0.06 -0.04 0.97 0.91 1x6lA1 VAL 424 HG23 0.20 0.05 0.06 -0.04 0.95 1.23 1x6lA1 ASN 425 H 0.03 0.68 -0.04 -0.55 8.53 8.65 1x6lA1 ASN 425 HA 0.02 0.04 0.39 -0.75 4.76 4.45 1x6lA1 ASN 425 HB2 -0.00 0.04 0.12 -0.04 2.88 2.99 1x6lA1 ASN 425 HB3 0.00 -0.03 0.00 -0.04 2.79 2.72 1x6lA1 ASN 425 HD21 0.07 -0.02 0.01 -0.04 7.03 7.05 1x6lA1 ASN 425 HD22 0.04 -0.02 0.01 -0.04 7.74 7.73 1x6lA1 ALA 426 H -0.01 0.50 -0.28 -0.55 8.40 8.05 1x6lA1 ALA 426 HA -0.01 -0.00 0.38 -0.75 4.34 3.96 1x6lA1 ALA 426 HB3 -0.02 0.04 0.11 -0.04 1.41 1.49 1x6lA1 LEU 427 H -0.02 0.44 -0.26 -0.55 8.37 7.99 1x6lA1 LEU 427 HA 0.01 -0.02 0.45 -0.75 4.35 4.04 1x6lA1 LEU 427 HB2 -0.04 0.18 0.16 -0.04 1.64 1.91 1x6lA1 LEU 427 HB3 -0.06 -0.06 -0.04 -0.04 1.64 1.44 1x6lA1 LEU 427 HG -0.10 0.16 0.03 -0.04 1.64 1.69 1x6lA1 LEU 427 HD13 -0.14 -0.02 -0.08 -0.04 0.93 0.65 1x6lA1 LEU 427 HD23 -0.31 -0.02 -0.05 -0.04 0.89 0.47 1x6lA1 LEU 428 H -0.00 0.67 0.03 -0.55 8.37 8.51 1x6lA1 LEU 428 HA -0.00 0.17 0.39 -0.75 4.35 4.16 1x6lA1 LEU 428 HB2 0.00 0.02 0.14 -0.04 1.64 1.77 1x6lA1 LEU 428 HB3 -0.00 -0.02 0.03 -0.04 1.64 1.60 1x6lA1 LEU 428 HG -0.00 0.13 0.03 -0.04 1.64 1.76 1x6lA1 LEU 428 HD13 -0.00 -0.02 -0.04 -0.04 0.93 0.82 1x6lA1 LEU 428 HD23 -0.02 0.02 -0.02 -0.04 0.89 0.83 1x6lA1 ALA 429 H 0.00 0.64 -0.29 -0.55 8.40 8.21 1x6lA1 ALA 429 HA 0.00 0.00 0.39 -0.75 4.34 3.98 1x6lA1 ALA 429 HB3 -0.00 0.01 0.07 -0.04 1.41 1.45 1x6lA1 GLN 430 H 0.01 0.36 -0.32 -0.55 8.47 7.97 1x6lA1 GLN 430 HA 0.01 0.04 0.52 -0.75 4.36 4.17 1x6lA1 GLN 430 HB2 0.05 0.19 0.21 -0.04 2.15 2.56 1x6lA1 GLN 430 HB3 0.04 -0.24 0.05 -0.04 2.02 1.83 1x6lA1 GLN 430 HG2 0.01 -0.03 0.08 -0.04 2.40 2.41 1x6lA1 GLN 430 HG3 0.03 0.18 0.08 -0.04 2.39 2.63 1x6lA1 GLN 430 HE21 0.13 0.34 0.05 -0.04 6.97 7.45 1x6lA1 GLN 430 HE22 0.05 -0.04 -0.15 -0.04 7.69 7.51 1x6lA1 GLY 431 H 0.01 0.32 -0.23 -0.55 8.43 7.99 1x6lA1 GLY 431 HA2 0.01 0.08 0.24 -0.51 4.01 3.82 1x6lA1 GLY 431 HA3 0.01 0.12 0.88 -0.51 4.01 4.51 1x6lA1 VAL 432 H 0.02 0.21 0.04 -0.55 8.24 7.96 1x6lA1 VAL 432 HA 0.02 0.04 0.37 -0.75 4.13 3.80 1x6lA1 VAL 432 HB -0.00 -0.01 -0.22 -0.04 2.12 1.84 1x6lA1 VAL 432 HG13 -0.02 0.05 -0.20 -0.04 0.97 0.76 1x6lA1 VAL 432 HG23 0.06 -0.00 -0.23 -0.04 0.95 0.74 1x6lA1 LYS 433 H -0.00 0.09 0.14 -0.55 8.42 8.09 1x6lA1 LYS 433 HA -0.01 0.16 0.47 -0.75 4.32 4.19 1x6lA1 LYS 433 HB2 -0.01 -0.04 0.09 -0.04 1.87 1.86 1x6lA1 LYS 433 HB3 -0.01 -0.01 0.06 -0.04 1.79 1.79 1x6lA1 LYS 433 HG2 -0.00 0.05 0.06 -0.04 1.46 1.52 1x6lA1 LYS 433 HG3 -0.00 0.01 0.10 -0.04 1.46 1.52 1x6lA1 LYS 433 HD2 -0.01 0.03 0.00 -0.04 1.69 1.67 1x6lA1 LYS 433 HD3 -0.01 -0.00 0.02 -0.04 1.68 1.65 1x6lA1 LYS 433 HE2 -0.00 0.00 0.01 -0.04 2.99 2.95 1x6lA1 LYS 433 HE3 -0.00 -0.01 0.02 -0.04 2.99 2.96 1x6lA1 PRO 434 HA -0.03 -0.01 0.47 -0.51 4.44 4.36 1x6lA1 PRO 434 HB2 -0.04 0.35 -0.03 -0.04 2.28 2.52 1x6lA1 PRO 434 HB3 -0.03 -0.03 0.14 -0.04 2.02 2.06 1x6lA1 PRO 434 HG2 -0.02 -0.01 0.20 -0.04 2.03 2.16 1x6lA1 PRO 434 HG3 -0.02 0.06 0.14 -0.04 2.03 2.17 1x6lA1 PRO 434 HD2 -0.01 0.04 0.27 -0.04 3.68 3.93 1x6lA1 PRO 434 HD3 -0.01 0.18 0.24 -0.04 3.65 4.01 1x6lA1 GLY 435 H -0.01 0.11 -0.08 -0.55 8.43 7.90 1x6lA1 GLY 435 HA2 -0.00 0.17 0.15 -0.51 4.01 3.82 1x6lA1 GLY 435 HA3 -0.00 0.03 0.25 -0.51 4.01 3.79 1x6lA1 LYS 436 H -0.02 0.30 -0.73 -0.55 8.42 7.42 1x6lA1 LYS 436 HA -0.01 0.24 0.63 -0.75 4.32 4.42 1x6lA1 LYS 436 HB2 -0.03 0.14 -0.02 -0.04 1.87 1.92 1x6lA1 LYS 436 HB3 -0.05 -0.12 -0.05 -0.04 1.79 1.54 1x6lA1 LYS 436 HG2 -0.03 -0.07 -0.13 -0.04 1.46 1.19 1x6lA1 LYS 436 HG3 -0.02 -0.12 -0.00 -0.04 1.46 1.28 1x6lA1 LYS 436 HD2 -0.05 -0.07 -0.10 -0.04 1.69 1.44 1x6lA1 LYS 436 HD3 -0.08 0.15 -0.06 -0.04 1.68 1.65 1x6lA1 LYS 436 HE2 -0.03 -0.08 -0.03 -0.04 2.99 2.81 1x6lA1 LYS 436 HE3 -0.02 -0.13 -0.05 -0.04 2.99 2.75 1x6lA1 ILE 437 H -0.02 0.53 -0.02 -0.55 8.25 8.19 1x6lA1 ILE 437 HA -0.04 0.11 0.76 -0.75 4.18 4.25 1x6lA1 ILE 437 HB -0.01 0.07 0.22 -0.04 1.89 2.13 1x6lA1 ILE 437 HG12 -0.06 -0.07 -0.09 -0.04 1.49 1.24 1x6lA1 ILE 437 HG13 -0.03 0.14 0.04 -0.04 1.21 1.32 1x6lA1 ILE 437 HG23 0.01 -0.04 -0.13 -0.04 0.93 0.74 1x6lA1 ILE 437 HD13 -0.02 -0.01 -0.04 -0.04 0.88 0.76 1x6lA1 VAL 438 H 0.00 0.68 0.36 -0.55 8.24 8.72 1x6lA1 VAL 438 HA 0.11 0.09 0.76 -0.75 4.13 4.33 1x6lA1 VAL 438 HB 0.19 -0.12 -0.02 -0.04 2.12 2.12 1x6lA1 VAL 438 HG13 0.40 -0.01 -0.53 -0.04 0.97 0.78 1x6lA1 VAL 438 HG23 -0.19 0.03 -0.29 -0.04 0.95 0.46 1x6lA1 VAL 439 H 0.16 0.53 0.23 -0.55 8.24 8.61 1x6lA1 VAL 439 HA 0.19 0.00 0.62 -0.75 4.13 4.18 1x6lA1 VAL 439 HB 0.14 0.11 0.20 -0.04 2.12 2.53 1x6lA1 VAL 439 HG13 0.12 -0.01 -0.02 -0.04 0.97 1.01 1x6lA1 VAL 439 HG23 0.19 0.00 0.05 -0.04 0.95 1.16 1x6lA1 GLY 440 H 0.09 0.10 0.33 -0.55 8.43 8.40 1x6lA1 GLY 440 HA2 -0.74 0.16 0.75 -0.51 4.01 3.67 1x6lA1 GLY 440 HA3 -0.30 -0.07 0.34 -0.51 4.01 3.46 1x6lA1 THR 441 H -0.27 0.52 0.44 -0.55 8.28 8.42 1x6lA1 THR 441 HA -0.01 0.23 0.88 -0.75 4.39 4.73 1x6lA1 THR 441 HB -0.05 -0.08 0.04 -0.04 4.32 4.18 1x6lA1 THR 441 HG23 -0.02 0.06 -0.17 -0.04 1.22 1.05 1x6lA1 ALA 442 H -0.08 0.20 0.18 -0.55 8.40 8.16 1x6lA1 ALA 442 HA -0.12 0.12 1.09 -0.75 4.34 4.67 1x6lA1 ALA 442 HB3 -0.58 0.02 0.12 -0.04 1.41 0.94 1x6lA1 MET 443 H 0.14 0.34 0.17 -0.55 8.47 8.58 1x6lA1 MET 443 HA -0.03 0.13 0.79 -0.75 4.52 4.66 1x6lA1 MET 443 HB2 0.01 0.27 0.11 -0.04 2.15 2.50 1x6lA1 MET 443 HB3 0.02 -0.13 0.05 -0.04 2.03 1.93 1x6lA1 MET 443 HG2 -0.06 -0.08 -0.15 -0.04 2.63 2.30 1x6lA1 MET 443 HG3 -0.03 -0.03 -0.26 -0.04 2.56 2.19 1x6lA1 MET 443 HE3 -0.03 0.01 -0.15 -0.04 2.10 1.90 1x6lA1 TYR 444 H -0.21 0.25 -0.32 -0.55 8.29 7.46 1x6lA1 TYR 444 HA 0.10 0.03 0.76 -0.75 4.56 4.70 1x6lA1 TYR 444 HB2 0.08 0.07 0.05 -0.04 3.06 3.22 1x6lA1 TYR 444 HB3 0.05 0.02 -0.13 -0.04 2.98 2.88 1x6lA1 TYR 444 HD2 0.05 0.05 -0.17 -0.04 7.15 7.03 1x6lA1 TYR 444 HE2 -0.06 0.02 -0.02 -0.04 6.85 6.75 1x6lA1 GLY 445 H 0.17 0.65 0.34 -0.55 8.43 9.05 1x6lA1 GLY 445 HA2 0.10 0.29 1.19 -0.51 4.01 5.08 1x6lA1 GLY 445 HA3 0.12 -0.02 0.25 -0.51 4.01 3.85 1x6lA1 ARG 446 H 0.07 0.64 0.48 -0.55 8.46 9.10 1x6lA1 ARG 446 HA -0.04 0.40 1.17 -0.75 4.34 5.11 1x6lA1 ARG 446 HB2 -0.03 -0.03 0.29 -0.04 1.90 2.10 1x6lA1 ARG 446 HB3 -0.32 -0.06 0.22 -0.04 1.80 1.60 1x6lA1 ARG 446 HG2 0.07 0.11 0.18 -0.04 1.67 1.99 1x6lA1 ARG 446 HG3 0.28 -0.10 -0.06 -0.04 1.67 1.75 1x6lA1 ARG 446 HD2 0.19 0.08 0.17 -0.04 3.22 3.62 1x6lA1 ARG 446 HD3 0.05 -0.10 0.18 -0.04 3.22 3.30 1x6lA1 GLY 447 H -0.31 0.42 0.32 -0.55 8.43 8.32 1x6lA1 GLY 447 HA2 -0.53 0.16 0.97 -0.51 4.01 4.09 1x6lA1 GLY 447 HA3 -0.13 0.06 0.45 -0.51 4.01 3.88 1x6lA1 TRP 448 H 0.32 0.43 0.38 -0.55 7.97 8.55 1x6lA1 TRP 448 HA 0.01 0.10 1.04 -0.75 4.62 5.01 1x6lA1 TRP 448 HB2 -0.01 -0.02 0.02 -0.04 3.23 3.18 1x6lA1 TRP 448 HB3 -0.01 0.09 0.19 -0.04 3.23 3.46 1x6lA1 TRP 448 HD1 -0.03 0.02 -0.14 -0.04 7.22 7.03 1x6lA1 TRP 448 HE1 -0.11 0.54 -0.24 -0.04 10.20 10.35 1x6lA1 TRP 448 HE3 -0.02 0.02 -0.02 -0.04 7.59 7.53 1x6lA1 TRP 448 HZ2 0.06 -0.03 -0.04 -0.04 7.44 7.39 1x6lA1 TRP 448 HZ3 0.16 -0.04 -0.14 -0.04 7.13 7.07 1x6lA1 TRP 448 HH2 0.17 0.20 -0.01 -0.04 7.19 7.52 1x6lA1 THR 449 H 0.23 0.65 0.28 -0.55 8.28 8.89 1x6lA1 THR 449 HA 0.08 0.11 0.74 -0.75 4.39 4.57 1x6lA1 THR 449 HB 0.05 -0.06 -0.44 -0.04 4.32 3.83 1x6lA1 THR 449 HG23 0.06 0.00 -0.40 -0.04 1.22 0.84 1x6lA1 GLY 450 H 0.00 0.41 0.13 -0.55 8.43 8.42 1x6lA1 GLY 450 HA2 0.01 0.17 0.34 -0.51 4.01 4.01 1x6lA1 GLY 450 HA3 0.02 -0.05 0.42 -0.51 4.01 3.89 1x6lA1 VAL 451 H 0.08 0.45 -0.09 -0.55 8.24 8.14 1x6lA1 VAL 451 HA -0.00 0.33 0.61 -0.75 4.13 4.31 1x6lA1 VAL 451 HB 0.19 -0.10 -0.01 -0.04 2.12 2.15 1x6lA1 VAL 451 HG13 -0.24 -0.03 -0.23 -0.04 0.97 0.43 1x6lA1 VAL 451 HG23 0.06 -0.00 -0.15 -0.04 0.95 0.82 1x6lA1 ASN 452 H 0.03 0.69 0.46 -0.55 8.53 9.16 1x6lA1 ASN 452 HA 0.30 0.02 0.60 -0.75 4.76 4.92 1x6lA1 ASN 452 HB2 0.01 -0.14 0.14 -0.04 2.88 2.85 1x6lA1 ASN 452 HB3 0.07 0.14 -0.21 -0.04 2.79 2.74 1x6lA1 ASN 452 HD21 0.01 -0.07 -0.03 -0.04 7.03 6.89 1x6lA1 ASN 452 HD22 0.02 0.18 -0.08 -0.04 7.74 7.83 1x6lA1 GLY 453 H -0.13 0.15 0.17 -0.55 8.43 8.07 1x6lA1 GLY 453 HA2 -0.13 0.02 0.33 -0.51 4.01 3.73 1x6lA1 GLY 453 HA3 -0.06 0.12 0.53 -0.51 4.01 4.09 1x6lA1 TYR 454 H -0.40 -0.00 -0.16 -0.55 8.29 7.18 1x6lA1 TYR 454 HA -0.18 0.29 0.49 -0.75 4.56 4.40 1x6lA1 TYR 454 HB2 -0.30 0.16 -0.29 -0.04 3.06 2.59 1x6lA1 TYR 454 HB3 -0.29 0.07 -0.13 -0.04 2.98 2.59 1x6lA1 TYR 454 HD2 -0.20 -0.07 -0.41 -0.04 7.15 6.43 1x6lA1 TYR 454 HE2 -0.05 0.10 -0.11 -0.04 6.85 6.75 1x6lA1 GLN 455 H -0.08 0.25 0.07 -0.55 8.47 8.17 1x6lA1 GLN 455 HA -0.13 0.18 0.91 -0.75 4.36 4.57 1x6lA1 GLN 455 HB2 -0.07 0.06 0.02 -0.04 2.15 2.11 1x6lA1 GLN 455 HB3 -0.06 -0.04 0.05 -0.04 2.02 1.93 1x6lA1 GLN 455 HG2 -0.06 0.03 -0.05 -0.04 2.40 2.27 1x6lA1 GLN 455 HG3 -0.10 0.01 -0.12 -0.04 2.39 2.14 1x6lA1 GLN 455 HE21 -0.10 0.48 -0.38 -0.04 6.97 6.92 1x6lA1 GLN 455 HE22 -0.13 -0.05 -0.41 -0.04 7.69 7.06 1x6lA1 ASN 456 H -0.05 0.19 0.11 -0.55 8.53 8.23 1x6lA1 ASN 456 HA -0.02 0.05 0.30 -0.75 4.76 4.33 1x6lA1 ASN 456 HB2 -0.05 0.14 -0.03 -0.04 2.88 2.90 1x6lA1 ASN 456 HB3 -0.01 0.02 0.14 -0.04 2.79 2.90 1x6lA1 ASN 456 HD21 -0.01 0.04 -0.08 -0.04 7.03 6.94 1x6lA1 ASN 456 HD22 -0.03 0.06 -0.19 -0.04 7.74 7.54 1x6lA1 ASN 457 H -0.00 0.06 -0.39 -0.55 8.53 7.65 1x6lA1 ASN 457 HA 0.11 0.00 0.10 -0.75 4.76 4.22 1x6lA1 ASN 457 HB2 0.01 0.13 -0.25 -0.04 2.88 2.73 1x6lA1 ASN 457 HB3 0.02 -0.00 0.17 -0.04 2.79 2.93 1x6lA1 ASN 457 HD21 0.02 0.02 -0.06 -0.04 7.03 6.96 1x6lA1 ASN 457 HD22 0.02 0.03 -0.17 -0.04 7.74 7.57 1x6lA1 ILE 458 H -0.08 0.33 -0.55 -0.55 8.25 7.40 1x6lA1 ILE 458 HA -0.38 0.19 0.81 -0.75 4.18 4.05 1x6lA1 ILE 458 HB -0.47 0.10 0.11 -0.04 1.89 1.58 1x6lA1 ILE 458 HG12 -0.14 0.37 -0.30 -0.04 1.49 1.38 1x6lA1 ILE 458 HG13 -0.20 -0.09 -0.05 -0.04 1.21 0.83 1x6lA1 ILE 458 HG23 -1.55 -0.07 -0.11 -0.04 0.93 -0.83 1x6lA1 ILE 458 HD13 -0.09 0.04 -0.05 -0.04 0.88 0.74 1x6lA1 PRO 459 HA -1.23 0.05 0.21 -0.51 4.44 2.96 1x6lA1 PRO 459 HB2 -1.20 0.01 -0.14 -0.04 2.28 0.90 1x6lA1 PRO 459 HB3 -1.45 0.07 -0.12 -0.04 2.02 0.48 1x6lA1 PRO 459 HG2 -1.27 0.05 -0.11 -0.04 2.03 0.66 1x6lA1 PRO 459 HG3 -1.87 0.04 -0.14 -0.04 2.03 0.02 1x6lA1 PRO 459 HD2 -0.62 0.08 0.03 -0.04 3.68 3.12 1x6lA1 PRO 459 HD3 -0.50 0.34 -0.25 -0.04 3.65 3.20 1x6lA1 PHE 460 H -0.86 0.07 -0.50 -0.55 8.34 6.49 1x6lA1 PHE 460 HA -0.56 0.06 0.18 -0.75 4.62 3.55 1x6lA1 PHE 460 HB2 -1.09 -0.02 -0.14 -0.04 3.15 1.86 1x6lA1 PHE 460 HB3 -0.33 0.12 -0.16 -0.04 3.06 2.65 1x6lA1 PHE 460 HD2 -0.73 0.00 -0.18 -0.04 7.28 6.33 1x6lA1 PHE 460 HE2 -0.90 0.05 -0.18 -0.04 7.38 6.31 1x6lA1 PHE 460 HZ -0.15 0.03 -0.16 -0.04 7.32 6.99 1x6lA1 THR 461 H -0.44 0.44 -0.50 -0.55 8.28 7.23 1x6lA1 THR 461 HA -0.19 0.18 0.73 -0.75 4.39 4.35 1x6lA1 THR 461 HB -0.14 0.00 0.17 -0.04 4.32 4.31 1x6lA1 THR 461 HG23 -0.48 -0.02 -0.03 -0.04 1.22 0.65 1x6lA1 GLY 462 H -0.24 0.31 -0.26 -0.55 8.43 7.69 1x6lA1 GLY 462 HA2 -0.08 0.28 0.60 -0.51 4.01 4.30 1x6lA1 GLY 462 HA3 -0.04 -0.07 0.05 -0.51 4.01 3.45 1x6lA1 THR 463 H -0.07 0.57 0.37 -0.55 8.28 8.60 1x6lA1 THR 463 HA -0.19 0.28 0.94 -0.75 4.39 4.67 1x6lA1 THR 463 HB -0.06 0.09 0.20 -0.04 4.32 4.50 1x6lA1 THR 463 HG23 -0.06 0.01 -0.08 -0.04 1.22 1.05 1x6lA1 ALA 464 H -0.12 0.69 0.34 -0.55 8.40 8.77 1x6lA1 ALA 464 HA -0.01 0.22 0.86 -0.75 4.34 4.66 1x6lA1 ALA 464 HB3 0.02 -0.02 0.09 -0.04 1.41 1.45 1x6lA1 THR 465 H 0.05 0.47 0.25 -0.55 8.28 8.50 1x6lA1 THR 465 HA 0.03 0.14 0.75 -0.75 4.39 4.56 1x6lA1 THR 465 HB 0.03 -0.05 0.11 -0.04 4.32 4.37 1x6lA1 THR 465 HG23 0.02 0.06 0.04 -0.04 1.22 1.29 1x6lA1 GLY 466 H 0.11 0.23 0.13 -0.55 8.43 8.35 1x6lA1 GLY 466 HA2 0.10 0.10 0.33 -0.51 4.01 4.03 1x6lA1 GLY 466 HA3 0.07 0.10 0.40 -0.51 4.01 4.07 1x6lA1 PRO 467 HA 0.01 0.12 0.78 -0.51 4.44 4.85 1x6lA1 PRO 467 HB2 -0.01 -0.03 -0.02 -0.04 2.28 2.18 1x6lA1 PRO 467 HB3 0.00 0.03 0.08 -0.04 2.02 2.09 1x6lA1 PRO 467 HG2 0.03 0.01 0.02 -0.04 2.03 2.05 1x6lA1 PRO 467 HG3 0.04 0.04 0.03 -0.04 2.03 2.10 1x6lA1 PRO 467 HD2 0.06 0.13 0.22 -0.04 3.68 4.05 1x6lA1 PRO 467 HD3 0.07 0.18 0.16 -0.04 3.65 4.02 1x6lA1 VAL 468 H -0.06 0.42 0.02 -0.55 8.24 8.07 1x6lA1 VAL 468 HA 0.03 0.10 0.28 -0.75 4.13 3.78 1x6lA1 VAL 468 HB 0.02 0.22 -0.25 -0.04 2.12 2.07 1x6lA1 VAL 468 HG13 -0.07 0.04 -0.30 -0.04 0.97 0.60 1x6lA1 VAL 468 HG23 0.00 0.02 -0.09 -0.04 0.95 0.85 1x6lA1 LYS 469 H 0.02 0.12 0.05 -0.55 8.42 8.06 1x6lA1 LYS 469 HA 0.01 0.02 0.39 -0.75 4.32 3.99 1x6lA1 LYS 469 HB2 0.02 0.02 0.08 -0.04 1.87 1.95 1x6lA1 LYS 469 HB3 0.04 -0.04 0.08 -0.04 1.79 1.84 1x6lA1 LYS 469 HG2 0.02 0.11 -0.29 -0.04 1.46 1.25 1x6lA1 LYS 469 HG3 0.01 -0.01 -0.03 -0.04 1.46 1.39 1x6lA1 LYS 469 HD2 0.02 -0.01 -0.02 -0.04 1.69 1.64 1x6lA1 LYS 469 HD3 0.05 -0.03 -0.05 -0.04 1.68 1.60 1x6lA1 LYS 469 HE2 0.01 -0.02 -0.04 -0.04 2.99 2.90 1x6lA1 LYS 469 HE3 -0.01 0.03 -0.08 -0.04 2.99 2.90 1x6lA1 GLY 470 H 0.01 0.05 0.05 -0.55 8.43 7.99 1x6lA1 GLY 470 HA2 0.00 0.11 0.58 -0.51 4.01 4.19 1x6lA1 GLY 470 HA3 0.01 0.32 0.34 -0.51 4.01 4.16 1x6lA1 THR 471 H -0.06 0.34 0.42 -0.55 8.28 8.44 1x6lA1 THR 471 HA -0.36 0.14 0.46 -0.75 4.39 3.88 1x6lA1 THR 471 HB -0.37 -0.07 0.18 -0.04 4.32 4.02 1x6lA1 THR 471 HG23 -0.96 0.03 0.01 -0.04 1.22 0.26 1x6lA1 TRP 472 H 0.03 -0.05 0.08 -0.55 7.97 7.47 1x6lA1 TRP 472 HA 0.02 0.28 0.89 -0.75 4.62 5.05 1x6lA1 TRP 472 HB2 0.01 -0.06 0.02 -0.04 3.23 3.16 1x6lA1 TRP 472 HB3 0.02 0.02 0.02 -0.04 3.23 3.24 1x6lA1 TRP 472 HD1 -0.02 -0.05 -0.03 -0.04 7.22 7.08 1x6lA1 TRP 472 HE1 -0.04 -0.02 -0.03 -0.04 10.20 10.07 1x6lA1 TRP 472 HE3 0.02 -0.01 -0.01 -0.04 7.59 7.55 1x6lA1 TRP 472 HZ2 -0.01 0.04 -0.02 -0.04 7.44 7.41 1x6lA1 TRP 472 HZ3 0.02 0.05 -0.09 -0.04 7.13 7.07 1x6lA1 TRP 472 HH2 0.02 0.16 -0.05 -0.04 7.19 7.28 1x6lA1 GLU 473 H 0.18 0.04 0.16 -0.55 8.60 8.43 1x6lA1 GLU 473 HA 0.10 0.22 0.81 -0.75 4.29 4.67 1x6lA1 GLU 473 HB2 0.09 0.06 0.10 -0.04 2.09 2.29 1x6lA1 GLU 473 HB3 0.13 0.02 -0.08 -0.04 1.99 2.02 1x6lA1 GLU 473 HG2 0.15 -0.15 0.02 -0.04 2.34 2.33 1x6lA1 GLU 473 HG3 0.08 0.11 -0.16 -0.04 2.34 2.33 1x6lA1 ASN 474 H 0.05 0.16 0.14 -0.55 8.53 8.34 1x6lA1 ASN 474 HA 0.02 -0.03 0.48 -0.75 4.76 4.48 1x6lA1 ASN 474 HB2 0.04 -0.00 0.09 -0.04 2.88 2.97 1x6lA1 ASN 474 HB3 0.02 0.08 0.02 -0.04 2.79 2.87 1x6lA1 ASN 474 HD21 0.04 0.04 0.04 -0.04 7.03 7.11 1x6lA1 ASN 474 HD22 0.04 0.00 0.06 -0.04 7.74 7.81 1x6lA1 GLY 475 H -0.01 0.70 0.20 -0.55 8.43 8.76 1x6lA1 GLY 475 HA2 -0.12 0.06 0.53 -0.51 4.01 3.97 1x6lA1 GLY 475 HA3 -0.07 0.05 0.61 -0.51 4.01 4.09 1x6lA1 ILE 476 H 0.02 0.37 -0.23 -0.55 8.25 7.87 1x6lA1 ILE 476 HA 0.07 0.37 1.14 -0.75 4.18 5.01 1x6lA1 ILE 476 HB 0.09 -0.06 0.04 -0.04 1.89 1.91 1x6lA1 ILE 476 HG12 0.07 0.07 -0.09 -0.04 1.49 1.50 1x6lA1 ILE 476 HG13 0.03 0.02 -0.43 -0.04 1.21 0.79 1x6lA1 ILE 476 HG23 0.13 -0.02 -0.08 -0.04 0.93 0.92 1x6lA1 ILE 476 HD13 0.01 -0.02 -0.07 -0.04 0.88 0.76 1x6lA1 VAL 477 H 0.13 0.63 0.32 -0.55 8.24 8.76 1x6lA1 VAL 477 HA 0.03 -0.06 1.00 -0.75 4.13 4.34 1x6lA1 VAL 477 HB 0.06 0.05 -0.04 -0.04 2.12 2.14 1x6lA1 VAL 477 HG13 0.05 -0.01 -0.25 -0.04 0.97 0.72 1x6lA1 VAL 477 HG23 0.02 0.00 -0.11 -0.04 0.95 0.82 1x6lA1 ASP 478 H 0.02 0.13 0.21 -0.55 8.40 8.21 1x6lA1 ASP 478 HA 0.15 0.13 0.63 -0.75 4.63 4.78 1x6lA1 ASP 478 HB2 0.01 -0.08 0.20 -0.04 2.71 2.80 1x6lA1 ASP 478 HB3 0.07 0.16 0.24 -0.04 2.70 3.14 1x6lA1 TYR 479 H 0.19 0.66 0.35 -0.55 8.29 8.94 1x6lA1 TYR 479 HA -0.10 0.03 0.32 -0.75 4.56 4.06 1x6lA1 TYR 479 HB2 0.03 -0.03 -0.20 -0.04 3.06 2.82 1x6lA1 TYR 479 HB3 0.01 0.11 0.09 -0.04 2.98 3.15 1x6lA1 TYR 479 HD2 0.06 -0.04 -0.01 -0.04 7.15 7.11 1x6lA1 TYR 479 HE2 0.16 -0.03 0.01 -0.04 6.85 6.94 1x6lA1 ARG 480 H 0.03 0.54 -0.10 -0.55 8.46 8.39 1x6lA1 ARG 480 HA -0.17 -0.04 0.34 -0.75 4.34 3.72 1x6lA1 ARG 480 HB2 0.03 0.10 -0.13 -0.04 1.90 1.85 1x6lA1 ARG 480 HB3 -0.02 -0.05 0.03 -0.04 1.80 1.72 1x6lA1 ARG 480 HG2 -0.09 -0.01 -0.29 -0.04 1.67 1.24 1x6lA1 ARG 480 HG3 -0.03 -0.04 -0.02 -0.04 1.67 1.54 1x6lA1 ARG 480 HD2 0.04 -0.01 -0.06 -0.04 3.22 3.15 1x6lA1 ARG 480 HD3 0.02 0.02 -0.05 -0.04 3.22 3.17 1x6lA1 GLN 481 H -0.17 0.17 -0.27 -0.55 8.47 7.66 1x6lA1 GLN 481 HA -0.33 0.12 0.45 -0.75 4.36 3.84 1x6lA1 GLN 481 HB2 -0.24 0.01 0.07 -0.04 2.15 1.95 1x6lA1 GLN 481 HB3 -0.22 0.03 0.06 -0.04 2.02 1.85 1x6lA1 GLN 481 HG2 -0.73 -0.01 -0.28 -0.04 2.40 1.34 1x6lA1 GLN 481 HG3 -0.49 0.03 -0.00 -0.04 2.39 1.88 1x6lA1 GLN 481 HE21 -0.16 0.08 -0.07 -0.04 6.97 6.77 1x6lA1 GLN 481 HE22 -0.24 0.01 -0.05 -0.04 7.69 7.37 1x6lA1 ILE 482 H -0.36 0.38 -0.24 -0.55 8.25 7.48 1x6lA1 ILE 482 HA -0.33 0.03 0.36 -0.75 4.18 3.48 1x6lA1 ILE 482 HB -0.60 0.10 0.11 -0.04 1.89 1.47 1x6lA1 ILE 482 HG12 -0.13 -0.01 -0.11 -0.04 1.49 1.20 1x6lA1 ILE 482 HG13 -0.18 0.14 -0.16 -0.04 1.21 0.96 1x6lA1 ILE 482 HG23 -0.84 0.00 -0.22 -0.04 0.93 -0.17 1x6lA1 ILE 482 HD13 -0.46 -0.03 -0.17 -0.04 0.88 0.17 1x6lA1 ALA 483 H -0.63 0.54 -0.12 -0.55 8.40 7.65 1x6lA1 ALA 483 HA -0.27 0.06 0.34 -0.75 4.34 3.72 1x6lA1 ALA 483 HB3 -0.44 0.00 0.05 -0.04 1.41 0.99 1x6lA1 SER 484 H -0.35 0.30 -0.26 -0.55 8.46 7.61 1x6lA1 SER 484 HA -0.17 0.18 0.76 -0.75 4.49 4.51 1x6lA1 SER 484 HB2 -0.15 -0.01 0.09 -0.04 3.95 3.84 1x6lA1 SER 484 HB3 -0.16 -0.01 0.06 -0.04 3.93 3.78 1x6lA1 GLN 485 H -0.54 0.28 -0.20 -0.55 8.47 7.46 1x6lA1 GLN 485 HA -0.25 0.23 1.04 -0.75 4.36 4.63 1x6lA1 GLN 485 HB2 -1.24 0.08 0.01 -0.04 2.15 0.96 1x6lA1 GLN 485 HB3 -0.42 -0.05 0.03 -0.04 2.02 1.54 1x6lA1 GLN 485 HG2 -0.24 0.07 -0.17 -0.04 2.40 2.03 1x6lA1 GLN 485 HG3 -0.38 -0.09 -0.29 -0.04 2.39 1.59 1x6lA1 GLN 485 HE21 -0.18 -0.00 -0.04 -0.04 6.97 6.70 1x6lA1 GLN 485 HE22 -0.19 0.01 -0.06 -0.04 7.69 7.41 1x6lA1 PHE 486 H -0.61 0.47 0.11 -0.55 8.34 7.75 1x6lA1 PHE 486 HA -1.13 0.20 0.95 -0.75 4.62 3.89 1x6lA1 PHE 486 HB2 -0.74 0.03 0.14 -0.04 3.15 2.54 1x6lA1 PHE 486 HB3 -1.85 -0.05 0.13 -0.04 3.06 1.25 1x6lA1 PHE 486 HD2 -0.68 0.04 -0.19 -0.04 7.28 6.40 1x6lA1 PHE 486 HE2 -0.12 -0.03 -0.16 -0.04 7.38 7.03 1x6lA1 PHE 486 HZ -0.12 0.04 -0.14 -0.04 7.32 7.06 1x6lA1 MET 487 H -0.14 0.14 -0.44 -0.55 8.47 7.48 1x6lA1 MET 487 HA 0.07 0.17 0.76 -0.75 4.52 4.76 1x6lA1 MET 487 HB2 -0.09 0.15 -0.01 -0.04 2.15 2.16 1x6lA1 MET 487 HB3 -0.05 -0.03 0.16 -0.04 2.03 2.07 1x6lA1 MET 487 HG2 -0.11 0.09 -0.25 -0.04 2.63 2.32 1x6lA1 MET 487 HG3 -0.07 -0.05 -0.00 -0.04 2.56 2.40 1x6lA1 MET 487 HE3 -0.34 -0.02 -0.02 -0.04 2.10 1.68 1x6lA1 SER 488 H 0.13 0.20 -0.23 -0.55 8.46 8.01 1x6lA1 SER 488 HA 0.10 0.18 0.51 -0.75 4.49 4.53 1x6lA1 SER 488 HB2 0.06 -0.14 0.15 -0.04 3.95 3.98 1x6lA1 SER 488 HB3 0.03 0.12 -0.14 -0.04 3.93 3.90 1x6lA1 GLY 489 H 0.10 0.12 0.12 -0.55 8.43 8.23 1x6lA1 GLY 489 HA2 0.08 0.05 0.35 -0.51 4.01 3.98 1x6lA1 GLY 489 HA3 0.18 0.01 0.46 -0.51 4.01 4.15 1x6lA1 GLU 490 H -0.01 0.10 0.20 -0.55 8.60 8.34 1x6lA1 GLU 490 HA -0.03 0.14 0.48 -0.75 4.29 4.13 1x6lA1 GLU 490 HB2 -0.12 -0.01 0.14 -0.04 2.09 2.06 1x6lA1 GLU 490 HB3 -0.34 -0.03 0.08 -0.04 1.99 1.65 1x6lA1 GLU 490 HG2 -0.17 0.03 0.22 -0.04 2.34 2.39 1x6lA1 GLU 490 HG3 -0.10 0.05 0.10 -0.04 2.34 2.35 1x6lA1 TRP 491 H 0.27 0.28 -0.38 -0.55 7.97 7.59 1x6lA1 TRP 491 HA -0.01 0.02 0.46 -0.75 4.62 4.34 1x6lA1 TRP 491 HB2 0.09 0.12 -0.06 -0.04 3.23 3.34 1x6lA1 TRP 491 HB3 0.10 0.08 -0.10 -0.04 3.23 3.27 1x6lA1 TRP 491 HD1 0.09 0.19 0.08 -0.04 7.22 7.54 1x6lA1 TRP 491 HE1 0.17 0.01 -0.01 -0.04 10.20 10.33 1x6lA1 TRP 491 HE3 -0.01 0.01 -0.27 -0.04 7.59 7.28 1x6lA1 TRP 491 HZ2 -0.43 0.00 -0.07 -0.04 7.44 6.91 1x6lA1 TRP 491 HZ3 -0.17 0.06 -0.32 -0.04 7.13 6.66 1x6lA1 TRP 491 HH2 -0.48 -0.04 -0.13 -0.04 7.19 6.50 1x6lA1 GLN 492 H 0.19 0.65 0.46 -0.55 8.47 9.22 1x6lA1 GLN 492 HA 0.17 0.10 0.64 -0.75 4.36 4.52 1x6lA1 GLN 492 HB2 0.22 -0.10 0.24 -0.04 2.15 2.46 1x6lA1 GLN 492 HB3 0.13 -0.01 0.07 -0.04 2.02 2.17 1x6lA1 GLN 492 HG2 0.07 0.15 0.16 -0.04 2.40 2.74 1x6lA1 GLN 492 HG3 0.17 -0.08 0.08 -0.04 2.39 2.52 1x6lA1 GLN 492 HE21 0.06 -0.03 0.01 -0.04 6.97 6.96 1x6lA1 GLN 492 HE22 0.04 0.07 -0.01 -0.04 7.69 7.76 1x6lA1 TYR 493 H 0.21 0.23 0.22 -0.55 8.29 8.40 1x6lA1 TYR 493 HA 0.08 0.24 1.04 -0.75 4.56 5.17 1x6lA1 TYR 493 HB2 0.13 0.10 -0.09 -0.04 3.06 3.16 1x6lA1 TYR 493 HB3 0.08 -0.01 0.10 -0.04 2.98 3.11 1x6lA1 TYR 493 HD2 0.13 0.04 -0.19 -0.04 7.15 7.09 1x6lA1 TYR 493 HE2 0.23 -0.05 -0.12 -0.04 6.85 6.87 1x6lA1 THR 494 H -0.76 0.49 0.31 -0.55 8.28 7.76 1x6lA1 THR 494 HA -0.09 0.15 0.85 -0.75 4.39 4.55 1x6lA1 THR 494 HB -1.13 -0.02 0.03 -0.04 4.32 3.16 1x6lA1 THR 494 HG23 0.02 -0.00 -0.09 -0.04 1.22 1.10 1x6lA1 TYR 495 H 0.09 0.25 0.13 -0.55 8.29 8.21 1x6lA1 TYR 495 HA -0.13 0.14 0.94 -0.75 4.56 4.75 1x6lA1 TYR 495 HB2 0.11 0.01 -0.02 -0.04 3.06 3.11 1x6lA1 TYR 495 HB3 0.06 0.04 0.12 -0.04 2.98 3.16 1x6lA1 TYR 495 HD2 0.02 -0.03 -0.23 -0.04 7.15 6.87 1x6lA1 TYR 495 HE2 -0.02 -0.06 -0.16 -0.04 6.85 6.57 1x6lA1 ASP 496 H -0.35 0.79 0.24 -0.55 8.40 8.54 1x6lA1 ASP 496 HA 0.06 0.10 0.61 -0.75 4.63 4.64 1x6lA1 ASP 496 HB2 0.27 0.12 0.14 -0.04 2.71 3.20 1x6lA1 ASP 496 HB3 -0.30 -0.03 0.31 -0.04 2.70 2.64 1x6lA1 ALA 497 H 0.08 0.32 0.25 -0.55 8.40 8.49 1x6lA1 ALA 497 HA 0.21 0.07 0.38 -0.75 4.34 4.25 1x6lA1 ALA 497 HB3 0.13 0.04 0.09 -0.04 1.41 1.63 1x6lA1 THR 498 H -0.02 -0.03 -0.19 -0.55 8.28 7.48 1x6lA1 THR 498 HA -0.04 0.18 0.46 -0.75 4.39 4.23 1x6lA1 THR 498 HB -0.11 -0.22 0.12 -0.04 4.32 4.07 1x6lA1 THR 498 HG23 -0.12 0.08 -0.17 -0.04 1.22 0.97 1x6lA1 ALA 499 H -0.18 -0.07 -0.11 -0.55 8.40 7.49 1x6lA1 ALA 499 HA -0.18 0.15 0.31 -0.75 4.34 3.86 1x6lA1 ALA 499 HB3 -0.30 -0.00 -0.16 -0.04 1.41 0.91 1x6lA1 GLU 500 H -0.23 0.22 -0.37 -0.55 8.60 7.68 1x6lA1 GLU 500 HA -0.17 0.03 0.29 -0.75 4.29 3.69 1x6lA1 GLU 500 HB2 -0.10 0.11 0.42 -0.04 2.09 2.47 1x6lA1 GLU 500 HB3 0.01 -0.05 0.24 -0.04 1.99 2.15 1x6lA1 GLU 500 HG2 -0.05 0.16 -0.37 -0.04 2.34 2.04 1x6lA1 GLU 500 HG3 -0.04 0.01 -0.06 -0.04 2.34 2.21 1x6lA1 ALA 501 H -0.75 0.36 0.17 -0.55 8.40 7.64 1x6lA1 ALA 501 HA -0.35 0.12 0.68 -0.75 4.34 4.03 1x6lA1 ALA 501 HB3 -0.66 0.03 -0.05 -0.04 1.41 0.69 1x6lA1 PRO 502 HA -0.29 0.28 1.01 -0.51 4.44 4.93 1x6lA1 PRO 502 HB2 -0.34 0.09 -0.01 -0.04 2.28 1.97 1x6lA1 PRO 502 HB3 0.12 -0.06 0.03 -0.04 2.02 2.07 1x6lA1 PRO 502 HG2 -1.26 0.07 -0.17 -0.04 2.03 0.64 1x6lA1 PRO 502 HG3 -0.26 -0.13 -0.16 -0.04 2.03 1.44 1x6lA1 PRO 502 HD2 -0.29 0.38 0.43 -0.04 3.68 4.16 1x6lA1 PRO 502 HD3 -0.09 -0.03 0.16 -0.04 3.65 3.65 1x6lA1 TYR 503 H -0.41 0.47 0.39 -0.55 8.29 8.19 1x6lA1 TYR 503 HA 0.24 0.15 0.66 -0.75 4.56 4.85 1x6lA1 TYR 503 HB2 0.33 0.09 0.10 -0.04 3.06 3.54 1x6lA1 TYR 503 HB3 0.39 0.01 -0.02 -0.04 2.98 3.31 1x6lA1 TYR 503 HD2 0.16 0.03 -0.29 -0.04 7.15 7.01 1x6lA1 TYR 503 HE2 0.06 -0.02 -0.12 -0.04 6.85 6.72 1x6lA1 VAL 504 H 0.50 0.36 0.35 -0.55 8.24 8.90 1x6lA1 VAL 504 HA 0.24 0.43 1.16 -0.75 4.13 5.21 1x6lA1 VAL 504 HB 0.49 0.06 0.07 -0.04 2.12 2.70 1x6lA1 VAL 504 HG13 0.34 0.03 -0.05 -0.04 0.97 1.24 1x6lA1 VAL 504 HG23 0.06 -0.04 0.03 -0.04 0.95 0.96 1x6lA1 PHE 505 H 0.40 0.49 0.32 -0.55 8.34 9.00 1x6lA1 PHE 505 HA 0.16 0.39 1.03 -0.75 4.62 5.45 1x6lA1 PHE 505 HB2 0.09 -0.02 -0.23 -0.04 3.15 2.95 1x6lA1 PHE 505 HB3 0.03 -0.02 0.02 -0.04 3.06 3.05 1x6lA1 PHE 505 HD2 -0.09 0.01 -0.19 -0.04 7.28 6.96 1x6lA1 PHE 505 HE2 -0.16 0.04 -0.23 -0.04 7.38 6.99 1x6lA1 PHE 505 HZ -0.21 0.15 -0.12 -0.04 7.32 7.10 1x6lA1 LYS 506 H -0.86 0.64 0.18 -0.55 8.42 7.83 1x6lA1 LYS 506 HA -0.66 0.34 0.91 -0.75 4.32 4.16 1x6lA1 LYS 506 HB2 -2.23 0.08 -0.03 -0.04 1.87 -0.35 1x6lA1 LYS 506 HB3 -1.03 -0.15 0.24 -0.04 1.79 0.81 1x6lA1 LYS 506 HG2 -0.59 -0.28 -0.04 -0.04 1.46 0.51 1x6lA1 LYS 506 HG3 -0.78 0.11 -0.03 -0.04 1.46 0.72 1x6lA1 LYS 506 HD2 -1.24 0.08 -0.01 -0.04 1.69 0.48 1x6lA1 LYS 506 HD3 -0.63 -0.04 0.03 -0.04 1.68 1.00 1x6lA1 LYS 506 HE2 -0.30 -0.06 0.02 -0.04 2.99 2.60 1x6lA1 LYS 506 HE3 -0.37 0.01 0.02 -0.04 2.99 2.60 1x6lA1 PRO 507 HA -0.35 0.09 0.35 -0.51 4.44 4.02 1x6lA1 PRO 507 HB2 -0.09 0.01 0.08 -0.04 2.28 2.24 1x6lA1 PRO 507 HB3 0.08 0.06 0.05 -0.04 2.02 2.17 1x6lA1 PRO 507 HG2 0.04 0.09 0.07 -0.04 2.03 2.19 1x6lA1 PRO 507 HG3 0.25 0.02 0.01 -0.04 2.03 2.26 1x6lA1 PRO 507 HD2 -0.25 0.18 0.25 -0.04 3.68 3.81 1x6lA1 PRO 507 HD3 -0.27 0.36 -0.01 -0.04 3.65 3.69 1x6lA1 SER 508 H -0.26 0.11 -0.17 -0.55 8.46 7.59 1x6lA1 SER 508 HA -0.11 0.10 0.37 -0.75 4.49 4.09 1x6lA1 SER 508 HB2 -0.13 0.05 0.03 -0.04 3.95 3.87 1x6lA1 SER 508 HB3 -0.15 0.02 0.11 -0.04 3.93 3.87 1x6lA1 THR 509 H -0.32 0.05 -0.07 -0.55 8.28 7.39 1x6lA1 THR 509 HA -0.12 0.24 0.78 -0.75 4.39 4.54 1x6lA1 THR 509 HB -0.13 -0.02 0.13 -0.04 4.32 4.26 1x6lA1 THR 509 HG23 -0.12 0.01 -0.01 -0.04 1.22 1.05 1x6lA1 GLY 510 H -0.36 0.39 -0.19 -0.55 8.43 7.72 1x6lA1 GLY 510 HA2 -0.24 0.08 0.23 -0.51 4.01 3.57 1x6lA1 GLY 510 HA3 -0.02 0.08 0.46 -0.51 4.01 4.01 1x6lA1 ASP 511 H -0.43 0.15 -0.08 -0.55 8.40 7.49 1x6lA1 ASP 511 HA 0.03 0.26 0.75 -0.75 4.63 4.91 1x6lA1 ASP 511 HB2 -0.42 -0.09 0.13 -0.04 2.71 2.29 1x6lA1 ASP 511 HB3 0.14 0.05 -0.04 -0.04 2.70 2.81 1x6lA1 LEU 512 H 0.24 0.47 0.27 -0.55 8.37 8.80 1x6lA1 LEU 512 HA 0.41 0.34 1.05 -0.75 4.35 5.40 1x6lA1 LEU 512 HB2 0.29 0.03 -0.20 -0.04 1.64 1.71 1x6lA1 LEU 512 HB3 0.38 -0.06 0.05 -0.04 1.64 1.96 1x6lA1 LEU 512 HG 0.24 -0.03 -0.33 -0.04 1.64 1.48 1x6lA1 LEU 512 HD13 -0.16 0.04 -0.11 -0.04 0.93 0.66 1x6lA1 LEU 512 HD23 -0.97 -0.02 -0.27 -0.04 0.89 -0.41 1x6lA1 ILE 513 H 0.37 0.62 0.31 -0.55 8.25 9.00 1x6lA1 ILE 513 HA 0.14 0.25 1.08 -0.75 4.18 4.89 1x6lA1 ILE 513 HB 0.11 -0.03 0.06 -0.04 1.89 1.99 1x6lA1 ILE 513 HG12 -0.02 0.02 -0.27 -0.04 1.49 1.17 1x6lA1 ILE 513 HG13 0.10 -0.07 -0.58 -0.04 1.21 0.62 1x6lA1 ILE 513 HG23 0.08 -0.01 -0.31 -0.04 0.93 0.64 1x6lA1 ILE 513 HD13 -0.48 0.00 -0.18 -0.04 0.88 0.19 1x6lA1 THR 514 H 0.20 0.79 0.42 -0.55 8.28 9.15 1x6lA1 THR 514 HA 0.42 0.26 1.09 -0.75 4.39 5.41 1x6lA1 THR 514 HB 0.58 0.06 0.08 -0.04 4.32 4.99 1x6lA1 THR 514 HG23 0.22 0.06 0.25 -0.04 1.22 1.70 1x6lA1 PHE 515 H -0.13 0.52 0.30 -0.55 8.34 8.48 1x6lA1 PHE 515 HA -0.03 0.13 0.73 -0.75 4.62 4.69 1x6lA1 PHE 515 HB2 0.07 -0.02 0.03 -0.04 3.15 3.19 1x6lA1 PHE 515 HB3 0.06 -0.05 -0.21 -0.04 3.06 2.82 1x6lA1 PHE 515 HD2 0.22 0.11 -0.37 -0.04 7.28 7.20 1x6lA1 PHE 515 HE2 0.25 -0.04 -0.17 -0.04 7.38 7.37 1x6lA1 PHE 515 HZ 0.26 0.04 -0.21 -0.04 7.32 7.36 1x6lA1 ASP 516 H 0.18 0.25 0.23 -0.55 8.40 8.50 1x6lA1 ASP 516 HA -0.09 0.16 0.95 -0.75 4.63 4.90 1x6lA1 ASP 516 HB2 -0.05 0.12 0.30 -0.04 2.71 3.04 1x6lA1 ASP 516 HB3 -0.05 0.03 0.02 -0.04 2.70 2.66 1x6lA1 ASP 517 H 0.03 0.08 0.20 -0.55 8.40 8.16 1x6lA1 ASP 517 HA 0.08 0.25 0.78 -0.75 4.63 4.98 1x6lA1 ASP 517 HB2 0.32 -0.00 0.15 -0.04 2.71 3.13 1x6lA1 ASP 517 HB3 0.36 0.12 -0.14 -0.04 2.70 3.00 1x6lA1 ALA 518 H 0.10 0.21 0.11 -0.55 8.40 8.27 1x6lA1 ALA 518 HA -0.01 0.14 0.36 -0.75 4.34 4.08 1x6lA1 ALA 518 HB3 0.03 0.04 0.10 -0.04 1.41 1.54 1x6lA1 ARG 519 H 0.03 0.05 -0.16 -0.55 8.46 7.82 1x6lA1 ARG 519 HA -0.04 0.18 0.46 -0.75 4.34 4.19 1x6lA1 ARG 519 HB2 -0.19 0.05 0.05 -0.04 1.90 1.76 1x6lA1 ARG 519 HB3 -0.32 -0.09 0.02 -0.04 1.80 1.37 1x6lA1 ARG 519 HG2 -0.36 0.01 -0.24 -0.04 1.67 1.04 1x6lA1 ARG 519 HG3 -0.21 0.07 -0.00 -0.04 1.67 1.49 1x6lA1 ARG 519 HD2 -0.41 0.04 -0.03 -0.04 3.22 2.78 1x6lA1 ARG 519 HD3 -1.57 -0.06 -0.08 -0.04 3.22 1.46 1x6lA1 SER 520 H 0.18 -0.03 -0.13 -0.55 8.46 7.93 1x6lA1 SER 520 HA 0.20 0.13 0.38 -0.75 4.49 4.44 1x6lA1 SER 520 HB2 -0.01 0.28 0.16 -0.04 3.95 4.34 1x6lA1 SER 520 HB3 0.11 -0.08 0.08 -0.04 3.93 4.00 1x6lA1 VAL 521 H 0.02 0.44 -0.26 -0.55 8.24 7.89 1x6lA1 VAL 521 HA 0.01 0.06 0.41 -0.75 4.13 3.86 1x6lA1 VAL 521 HB -0.02 0.12 0.08 -0.04 2.12 2.26 1x6lA1 VAL 521 HG13 -0.02 0.04 -0.27 -0.04 0.97 0.67 1x6lA1 VAL 521 HG23 -0.05 -0.01 -0.03 -0.04 0.95 0.82 1x6lA1 GLN 522 H 0.01 0.36 -0.13 -0.55 8.47 8.16 1x6lA1 GLN 522 HA 0.01 0.06 0.42 -0.75 4.36 4.10 1x6lA1 GLN 522 HB2 -0.00 0.03 0.18 -0.04 2.15 2.32 1x6lA1 GLN 522 HB3 0.00 0.14 0.25 -0.04 2.02 2.37 1x6lA1 GLN 522 HG2 -0.00 -0.05 -0.00 -0.04 2.40 2.30 1x6lA1 GLN 522 HG3 0.01 0.00 -0.15 -0.04 2.39 2.22 1x6lA1 GLN 522 HE21 0.01 0.04 -0.04 -0.04 6.97 6.94 1x6lA1 GLN 522 HE22 0.00 -0.05 -0.02 -0.04 7.69 7.58 1x6lA1 ALA 523 H 0.04 0.45 -0.23 -0.55 8.40 8.12 1x6lA1 ALA 523 HA 0.05 0.02 0.42 -0.75 4.34 4.07 1x6lA1 ALA 523 HB3 0.05 0.04 0.15 -0.04 1.41 1.61 1x6lA1 LYS 524 H 0.04 0.39 -0.13 -0.55 8.42 8.17 1x6lA1 LYS 524 HA 0.12 0.00 0.53 -0.75 4.32 4.22 1x6lA1 LYS 524 HB2 0.04 0.08 0.20 -0.04 1.87 2.15 1x6lA1 LYS 524 HB3 0.08 -0.02 0.02 -0.04 1.79 1.83 1x6lA1 LYS 524 HG2 0.03 -0.05 0.10 -0.04 1.46 1.49 1x6lA1 LYS 524 HG3 0.01 0.09 0.14 -0.04 1.46 1.66 1x6lA1 LYS 524 HD2 0.01 -0.16 0.03 -0.04 1.69 1.53 1x6lA1 LYS 524 HD3 0.03 0.08 0.02 -0.04 1.68 1.77 1x6lA1 LYS 524 HE2 0.03 -0.02 0.09 -0.04 2.99 3.04 1x6lA1 LYS 524 HE3 -0.00 -0.07 0.10 -0.04 2.99 2.97 1x6lA1 GLY 525 H 0.05 0.59 -0.09 -0.55 8.43 8.44 1x6lA1 GLY 525 HA2 0.04 0.02 0.34 -0.51 4.01 3.91 1x6lA1 GLY 525 HA3 0.03 0.05 0.20 -0.51 4.01 3.77 1x6lA1 LYS 526 H 0.06 0.57 -0.03 -0.55 8.42 8.46 1x6lA1 LYS 526 HA 0.03 0.11 0.49 -0.75 4.32 4.20 1x6lA1 LYS 526 HB2 0.04 0.03 0.15 -0.04 1.87 2.05 1x6lA1 LYS 526 HB3 0.07 0.04 0.15 -0.04 1.79 2.00 1x6lA1 LYS 526 HG2 0.05 -0.03 -0.10 -0.04 1.46 1.34 1x6lA1 LYS 526 HG3 0.03 0.02 0.07 -0.04 1.46 1.54 1x6lA1 LYS 526 HD2 0.03 -0.02 0.01 -0.04 1.69 1.67 1x6lA1 LYS 526 HD3 0.04 -0.02 -0.00 -0.04 1.68 1.66 1x6lA1 LYS 526 HE2 0.02 0.02 0.00 -0.04 2.99 2.99 1x6lA1 LYS 526 HE3 0.03 -0.04 -0.00 -0.04 2.99 2.93 1x6lA1 TYR 527 H 0.18 0.50 -0.20 -0.55 8.29 8.21 1x6lA1 TYR 527 HA 0.01 -0.03 0.41 -0.75 4.56 4.19 1x6lA1 TYR 527 HB2 0.01 0.02 0.17 -0.04 3.06 3.22 1x6lA1 TYR 527 HB3 0.01 0.16 0.26 -0.04 2.98 3.37 1x6lA1 TYR 527 HD2 0.01 0.03 0.03 -0.04 7.15 7.18 1x6lA1 TYR 527 HE2 0.00 -0.02 -0.01 -0.04 6.85 6.78 1x6lA1 VAL 528 H 0.07 0.54 -0.21 -0.55 8.24 8.09 1x6lA1 VAL 528 HA -0.20 -0.06 0.41 -0.75 4.13 3.53 1x6lA1 VAL 528 HB 0.02 0.20 0.15 -0.04 2.12 2.45 1x6lA1 VAL 528 HG13 -0.01 -0.05 -0.21 -0.04 0.97 0.66 1x6lA1 VAL 528 HG23 0.07 0.08 0.07 -0.04 0.95 1.13 1x6lA1 LEU 529 H -0.01 0.52 -0.11 -0.55 8.37 8.22 1x6lA1 LEU 529 HA -0.02 0.08 0.48 -0.75 4.35 4.13 1x6lA1 LEU 529 HB2 0.00 0.04 0.20 -0.04 1.64 1.85 1x6lA1 LEU 529 HB3 -0.00 -0.06 0.06 -0.04 1.64 1.59 1x6lA1 LEU 529 HG 0.01 0.21 0.14 -0.04 1.64 1.95 1x6lA1 LEU 529 HD13 0.01 -0.05 -0.03 -0.04 0.93 0.83 1x6lA1 LEU 529 HD23 0.00 0.01 0.03 -0.04 0.89 0.89 1x6lA1 ASP 530 H -0.03 0.61 -0.06 -0.55 8.40 8.36 1x6lA1 ASP 530 HA -0.02 0.03 0.47 -0.75 4.63 4.36 1x6lA1 ASP 530 HB2 -0.01 0.05 0.15 -0.04 2.71 2.85 1x6lA1 ASP 530 HB3 -0.00 -0.08 0.04 -0.04 2.70 2.62 1x6lA1 LYS 531 H -0.20 0.53 -0.10 -0.55 8.42 8.10 1x6lA1 LYS 531 HA -0.09 0.08 0.66 -0.75 4.32 4.21 1x6lA1 LYS 531 HB2 -0.45 0.08 0.08 -0.04 1.87 1.54 1x6lA1 LYS 531 HB3 -0.20 -0.06 0.10 -0.04 1.79 1.59 1x6lA1 LYS 531 HG2 -0.25 0.00 0.01 -0.04 1.46 1.18 1x6lA1 LYS 531 HG3 -0.45 -0.09 0.02 -0.04 1.46 0.90 1x6lA1 LYS 531 HD2 -0.06 -0.03 0.03 -0.04 1.69 1.59 1x6lA1 LYS 531 HD3 -0.06 0.09 -0.02 -0.04 1.68 1.65 1x6lA1 LYS 531 HE2 0.11 -0.05 -0.01 -0.04 2.99 3.00 1x6lA1 LYS 531 HE3 0.03 -0.02 -0.01 -0.04 2.99 2.94 1x6lA1 GLN 532 H -0.08 0.20 -0.63 -0.55 8.47 7.42 1x6lA1 GLN 532 HA -0.04 0.10 0.35 -0.75 4.36 4.01 1x6lA1 GLN 532 HB2 -0.04 0.08 -0.05 -0.04 2.15 2.10 1x6lA1 GLN 532 HB3 -0.02 -0.07 0.19 -0.04 2.02 2.07 1x6lA1 GLN 532 HG2 -0.02 0.08 0.05 -0.04 2.40 2.47 1x6lA1 GLN 532 HG3 -0.03 0.07 -0.20 -0.04 2.39 2.19 1x6lA1 GLN 532 HE21 -0.01 -0.08 0.02 -0.04 6.97 6.85 1x6lA1 GLN 532 HE22 -0.01 0.04 0.02 -0.04 7.69 7.70 1x6lA1 LEU 533 H -0.09 0.52 0.05 -0.55 8.37 8.30 1x6lA1 LEU 533 HA -0.04 0.22 0.41 -0.75 4.35 4.18 1x6lA1 LEU 533 HB2 -0.06 -0.10 0.12 -0.04 1.64 1.56 1x6lA1 LEU 533 HB3 -0.03 0.10 0.26 -0.04 1.64 1.93 1x6lA1 LEU 533 HG -0.24 0.01 -0.07 -0.04 1.64 1.29 1x6lA1 LEU 533 HD13 -0.21 -0.05 -0.02 -0.04 0.93 0.61 1x6lA1 LEU 533 HD23 -0.09 0.00 -0.03 -0.04 0.89 0.73 1x6lA1 GLY 534 H 0.00 0.50 0.23 -0.55 8.43 8.61 1x6lA1 GLY 534 HA2 0.03 0.15 0.44 -0.51 4.01 4.11 1x6lA1 GLY 534 HA3 0.03 -0.02 0.07 -0.51 4.01 3.57 1x6lA1 GLY 535 H 0.04 0.22 0.13 -0.55 8.43 8.28 1x6lA1 GLY 535 HA2 0.04 0.10 0.25 -0.51 4.01 3.88 1x6lA1 GLY 535 HA3 0.04 0.09 0.75 -0.51 4.01 4.37 1x6lA1 LEU 536 H 0.09 0.85 0.26 -0.55 8.37 9.03 1x6lA1 LEU 536 HA 0.18 0.33 0.89 -0.75 4.35 4.99 1x6lA1 LEU 536 HB2 0.05 -0.00 0.04 -0.04 1.64 1.69 1x6lA1 LEU 536 HB3 0.05 -0.05 -0.01 -0.04 1.64 1.59 1x6lA1 LEU 536 HG 0.06 -0.01 -0.43 -0.04 1.64 1.22 1x6lA1 LEU 536 HD13 0.02 -0.01 -0.08 -0.04 0.93 0.82 1x6lA1 LEU 536 HD23 0.08 0.02 -0.11 -0.04 0.89 0.84 1x6lA1 PHE 537 H 0.16 0.66 0.28 -0.55 8.34 8.89 1x6lA1 PHE 537 HA 0.08 0.25 0.79 -0.75 4.62 4.98 1x6lA1 PHE 537 HB2 -0.04 -0.09 -0.16 -0.04 3.15 2.82 1x6lA1 PHE 537 HB3 0.19 0.03 -0.31 -0.04 3.06 2.94 1x6lA1 PHE 537 HD2 0.31 0.06 -0.43 -0.04 7.28 7.18 1x6lA1 PHE 537 HE2 0.26 0.10 -0.35 -0.04 7.38 7.35 1x6lA1 PHE 537 HZ 0.13 -0.04 -0.48 -0.04 7.32 6.90 1x6lA1 SER 538 H 0.24 0.35 0.14 -0.55 8.46 8.65 1x6lA1 SER 538 HA -0.15 0.31 0.99 -0.75 4.49 4.89 1x6lA1 SER 538 HB2 -0.02 -0.08 -0.14 -0.04 3.95 3.66 1x6lA1 SER 538 HB3 -0.02 0.07 -0.26 -0.04 3.93 3.68 1x6lA1 TRP 539 H 0.06 0.34 0.22 -0.55 7.97 8.05 1x6lA1 TRP 539 HA 0.04 0.09 1.00 -0.75 4.62 5.00 1x6lA1 TRP 539 HB2 -0.23 0.07 -0.06 -0.04 3.23 2.97 1x6lA1 TRP 539 HB3 -0.42 0.01 0.12 -0.04 3.23 2.90 1x6lA1 TRP 539 HD1 -0.83 -0.03 -0.13 -0.04 7.22 6.19 1x6lA1 TRP 539 HE1 -0.39 0.00 -0.12 -0.04 10.20 9.65 1x6lA1 TRP 539 HE3 -0.51 0.06 -0.03 -0.04 7.59 7.06 1x6lA1 TRP 539 HZ2 -0.04 0.00 -0.07 -0.04 7.44 7.29 1x6lA1 TRP 539 HZ3 -0.34 0.07 -0.12 -0.04 7.13 6.70 1x6lA1 TRP 539 HH2 0.04 0.01 -0.09 -0.04 7.19 7.12 1x6lA1 GLU 540 H -0.93 0.17 0.16 -0.55 8.60 7.45 1x6lA1 GLU 540 HA -0.97 0.03 0.37 -0.75 4.29 2.97 1x6lA1 GLU 540 HB2 -1.54 -0.01 -0.33 -0.04 2.09 0.17 1x6lA1 GLU 540 HB3 -0.45 0.15 0.39 -0.04 1.99 2.04 1x6lA1 GLU 540 HG2 -0.31 0.03 0.02 -0.04 2.34 2.04 1x6lA1 GLU 540 HG3 -0.49 -0.12 0.02 -0.04 2.34 1.70 1x6lA1 ILE 541 H -0.32 0.70 0.23 -0.55 8.25 8.31 1x6lA1 ILE 541 HA -0.16 0.03 0.27 -0.75 4.18 3.57 1x6lA1 ILE 541 HB -0.03 0.01 -0.07 -0.04 1.89 1.76 1x6lA1 ILE 541 HG12 0.12 0.06 -0.14 -0.04 1.49 1.48 1x6lA1 ILE 541 HG13 0.01 0.05 -0.18 -0.04 1.21 1.05 1x6lA1 ILE 541 HG23 -0.04 0.05 -0.07 -0.04 0.93 0.83 1x6lA1 ILE 541 HD13 0.01 -0.01 -0.04 -0.04 0.88 0.80 1x6lA1 ASP 542 H -0.62 -0.04 -0.36 -0.55 8.40 6.83 1x6lA1 ASP 542 HA -2.23 0.21 0.38 -0.75 4.63 2.24 1x6lA1 ASP 542 HB2 -0.59 0.12 0.03 -0.04 2.71 2.23 1x6lA1 ASP 542 HB3 -0.92 -0.01 0.03 -0.04 2.70 1.76 1x6lA1 ALA 543 H -0.31 0.42 -0.24 -0.55 8.40 7.72 1x6lA1 ALA 543 HA -0.02 0.12 0.64 -0.75 4.34 4.33 1x6lA1 ALA 543 HB3 0.00 -0.04 0.25 -0.04 1.41 1.58 1x6lA1 ASP 544 H -0.11 0.35 -0.28 -0.55 8.40 7.81 1x6lA1 ASP 544 HA 0.17 -0.01 0.72 -0.75 4.63 4.76 1x6lA1 ASP 544 HB2 -0.02 0.04 0.06 -0.04 2.71 2.75 1x6lA1 ASP 544 HB3 -0.01 0.28 0.09 -0.04 2.70 3.01 1x6lA1 ASN 545 H 0.25 0.00 0.18 -0.55 8.53 8.43 1x6lA1 ASN 545 HA 0.10 0.35 0.84 -0.75 4.76 5.29 1x6lA1 ASN 545 HB2 0.06 0.07 0.19 -0.04 2.88 3.16 1x6lA1 ASN 545 HB3 0.05 0.05 0.08 -0.04 2.79 2.93 1x6lA1 ASN 545 HD21 0.10 0.01 -0.01 -0.04 7.03 7.09 1x6lA1 ASN 545 HD22 -0.04 0.13 0.02 -0.04 7.74 7.81 1x6lA1 GLY 546 H 0.10 -0.10 -0.07 -0.55 8.43 7.81 1x6lA1 GLY 546 HA2 0.07 0.09 0.23 -0.51 4.01 3.89 1x6lA1 GLY 546 HA3 0.08 0.32 0.65 -0.51 4.01 4.55 1x6lA1 ASP 547 H 0.14 0.07 -0.13 -0.55 8.40 7.94 1x6lA1 ASP 547 HA 0.07 0.23 0.32 -0.75 4.63 4.50 1x6lA1 ASP 547 HB2 0.16 -0.11 0.06 -0.04 2.71 2.79 1x6lA1 ASP 547 HB3 0.07 -0.01 -0.02 -0.04 2.70 2.70 1x6lA1 ILE 548 H -0.10 -0.07 -0.17 -0.55 8.25 7.36 1x6lA1 ILE 548 HA -0.14 0.14 0.37 -0.75 4.18 3.79 1x6lA1 ILE 548 HB -0.11 -0.08 0.01 -0.04 1.89 1.67 1x6lA1 ILE 548 HG12 -0.63 -0.18 0.03 -0.04 1.49 0.67 1x6lA1 ILE 548 HG13 -0.36 0.07 0.02 -0.04 1.21 0.89 1x6lA1 ILE 548 HG23 -0.10 0.04 -0.30 -0.04 0.93 0.52 1x6lA1 ILE 548 HD13 -0.53 0.05 -0.22 -0.04 0.88 0.14 1x6lA1 LEU 549 H -0.02 -0.01 -0.16 -0.55 8.37 7.64 1x6lA1 LEU 549 HA -0.03 0.11 0.35 -0.75 4.35 4.02 1x6lA1 LEU 549 HB2 0.01 -0.08 0.01 -0.04 1.64 1.54 1x6lA1 LEU 549 HB3 0.03 0.02 0.01 -0.04 1.64 1.66 1x6lA1 LEU 549 HG 0.02 0.08 -0.14 -0.04 1.64 1.56 1x6lA1 LEU 549 HD13 -0.00 0.04 -0.04 -0.04 0.93 0.90 1x6lA1 LEU 549 HD23 0.04 0.01 -0.12 -0.04 0.89 0.78 1x6lA1 ASN 550 H 0.03 0.41 -0.28 -0.55 8.53 8.14 1x6lA1 ASN 550 HA 0.04 0.13 0.40 -0.75 4.76 4.57 1x6lA1 ASN 550 HB2 0.09 -0.01 0.10 -0.04 2.88 3.02 1x6lA1 ASN 550 HB3 0.23 0.01 -0.02 -0.04 2.79 2.97 1x6lA1 ASN 550 HD21 0.10 0.36 0.08 -0.04 7.03 7.53 1x6lA1 ASN 550 HD22 0.11 -0.10 -0.08 -0.04 7.74 7.62 1x6lA1 SER 551 H -0.03 0.32 -0.26 -0.55 8.46 7.95 1x6lA1 SER 551 HA -0.04 0.03 0.39 -0.75 4.49 4.12 1x6lA1 SER 551 HB2 -0.04 0.06 0.14 -0.04 3.95 4.07 1x6lA1 SER 551 HB3 -0.02 0.00 0.05 -0.04 3.93 3.92 1x6lA1 MET 552 H -0.07 0.45 -0.20 -0.55 8.47 8.09 1x6lA1 MET 552 HA -0.04 0.01 0.32 -0.75 4.52 4.05 1x6lA1 MET 552 HB2 -0.06 0.11 0.12 -0.04 2.15 2.27 1x6lA1 MET 552 HB3 -0.02 0.04 -0.07 -0.04 2.03 1.94 1x6lA1 MET 552 HG2 -0.02 -0.01 -0.10 -0.04 2.63 2.46 1x6lA1 MET 552 HG3 -0.04 0.13 -0.06 -0.04 2.56 2.55 1x6lA1 MET 552 HE3 0.04 0.03 -0.29 -0.04 2.10 1.83 1x6lA1 ASN 553 H -0.24 0.53 -0.19 -0.55 8.53 8.09 1x6lA1 ASN 553 HA -0.18 0.04 0.36 -0.75 4.76 4.23 1x6lA1 ASN 553 HB2 -0.96 0.10 0.18 -0.04 2.88 2.16 1x6lA1 ASN 553 HB3 -1.04 -0.01 -0.10 -0.04 2.79 1.60 1x6lA1 ASN 553 HD21 -0.03 0.33 0.09 -0.04 7.03 7.38 1x6lA1 ASN 553 HD22 -0.16 0.25 0.03 -0.04 7.74 7.82 1x6lA1 ALA 554 H -0.40 0.64 -0.00 -0.55 8.40 8.09 1x6lA1 ALA 554 HA -0.04 0.15 0.42 -0.75 4.34 4.12 1x6lA1 ALA 554 HB3 0.03 -0.03 0.07 -0.04 1.41 1.44 1x6lA1 SER 555 H -0.06 0.70 -0.10 -0.55 8.46 8.45 1x6lA1 SER 555 HA -0.00 0.00 0.39 -0.75 4.49 4.12 1x6lA1 SER 555 HB2 0.01 -0.06 0.18 -0.04 3.95 4.05 1x6lA1 SER 555 HB3 -0.01 -0.08 0.12 -0.04 3.93 3.91 1x6lA1 LEU 556 H -0.04 0.32 -0.50 -0.55 8.37 7.59 1x6lA1 LEU 556 HA 0.00 0.15 0.69 -0.75 4.35 4.44 1x6lA1 LEU 556 HB2 -0.02 0.07 0.08 -0.04 1.64 1.72 1x6lA1 LEU 556 HB3 0.00 -0.06 0.08 -0.04 1.64 1.62 1x6lA1 LEU 556 HG -0.01 0.13 0.00 -0.04 1.64 1.72 1x6lA1 LEU 556 HD13 0.02 -0.05 -0.08 -0.04 0.93 0.77 1x6lA1 LEU 556 HD23 0.02 0.01 -0.06 -0.04 0.89 0.82 1x6lA1 GLY 557 H -0.00 0.41 -0.29 -0.55 8.43 8.00 1x6lA1 GLY 557 HA2 0.02 0.01 0.27 -0.51 4.01 3.80 1x6lA1 GLY 557 HA3 0.02 0.14 0.68 -0.51 4.01 4.33 1x6lA1 ASN 558 H -0.01 0.39 -0.00 -0.55 8.53 8.37 1x6lA1 ASN 558 HA 0.06 -0.08 0.52 -0.75 4.76 4.50 1x6lA1 ASN 558 HB2 -0.04 -0.00 -0.01 -0.04 2.88 2.79 1x6lA1 ASN 558 HB3 0.12 0.15 0.00 -0.04 2.79 3.02 1x6lA1 ASN 558 HD21 0.01 0.00 -0.07 -0.04 7.03 6.92 1x6lA1 ASN 558 HD22 -0.06 -0.06 -0.05 -0.04 7.74 7.54 1x6lA1 SER 559 H 0.08 0.07 0.21 -0.55 8.46 8.27 1x6lA1 SER 559 HA 0.09 0.08 0.50 -0.75 4.49 4.42 1x6lA1 SER 559 HB2 0.05 -0.07 0.04 -0.04 3.95 3.93 1x6lA1 SER 559 HB3 0.04 0.05 0.04 -0.04 3.93 4.02 1x6lA1 ALA 560 H 0.05 0.09 0.17 -0.55 8.40 8.16 1x6lA1 ALA 560 HA -0.26 0.10 0.57 -0.75 4.34 4.00 1x6lA1 ALA 560 HB3 -0.10 0.00 0.12 -0.04 1.41 1.39 1x6lA1 GLY 561 H -0.17 0.63 -0.02 -0.55 8.43 8.31 1x6lA1 GLY 561 HA2 -0.02 0.10 0.36 -0.51 4.01 3.94 1x6lA1 GLY 561 HA3 -0.03 -0.07 0.05 -0.51 4.01 3.45 1x6lA1 VAL 562 H -0.02 0.11 -0.02 -0.55 8.24 7.76 1x6lA1 VAL 562 HA -0.02 0.17 0.30 -0.75 4.13 3.82 1x6lA1 VAL 562 HB -0.01 0.01 0.06 -0.04 2.12 2.14 1x6lA1 VAL 562 HG13 -0.01 0.01 0.02 -0.04 0.97 0.94 1x6lA1 VAL 562 HG23 -0.01 0.01 -0.01 -0.04 0.95 0.90