============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 82 rings ring int. center anis. iso. HIS 9 0.900 57.445 104.711 21.053 -99.200 -91.000 PHE 15 1.000 57.266 111.639 37.930 -99.200 -91.000 TRP 16 1.040 64.221 108.262 33.305 -99.200 -91.000 TRP6 16 1.020 65.261 106.280 32.544 -99.200 -91.000 HIS 26 0.900 55.521 111.663 42.398 -99.200 -91.000 HIS 37 0.900 53.097 105.646 66.368 -99.200 -91.000 HIS 38 0.900 56.937 105.199 65.954 -99.200 -91.000 TYR 48 0.840 44.890 88.709 41.548 -99.200 -91.000 PHE 57 1.000 51.224 81.342 31.352 -99.200 -91.000 TRP 69 1.040 61.360 70.938 35.506 -99.200 -91.000 TRP6 69 1.020 60.918 71.729 37.692 -99.200 -91.000 TRP 70 1.040 59.838 73.963 28.064 -99.200 -91.000 TRP6 70 1.020 59.392 76.285 28.209 -99.200 -91.000 PHE 77 1.000 51.398 83.574 26.903 -99.200 -91.000 PHE 82 1.000 56.755 88.536 26.492 -99.200 -91.000 TYR 86 0.840 57.083 94.437 25.720 -99.200 -91.000 TYR 92 0.840 47.579 100.553 31.363 -99.200 -91.000 TYR 99 0.840 56.047 107.127 39.486 -99.200 -91.000 TYR 104 0.840 74.120 97.483 39.081 -99.200 -91.000 TYR 111 0.840 80.504 85.974 40.554 -99.200 -91.000 TRP 123 1.040 52.109 100.342 46.105 -99.200 -91.000 TRP6 123 1.020 52.888 98.192 46.733 -99.200 -91.000 HIS 124 0.900 53.076 97.888 43.001 -99.200 -91.000 PHE 127 1.000 58.871 94.705 46.756 -99.200 -91.000 PHE 132 1.000 65.042 93.447 43.108 -99.200 -91.000 PHE 138 1.000 77.156 96.904 43.310 -99.200 -91.000 PHE 141 1.000 71.183 100.081 35.472 -99.200 -91.000 PHE 145 1.000 65.937 88.996 32.175 -99.200 -91.000 HIS 149 0.900 54.572 96.195 38.871 -99.200 -91.000 TYR 152 0.840 46.695 100.622 39.401 -99.200 -91.000 PHE 153 1.000 47.132 95.247 29.674 -99.200 -91.000 PHE 167 1.000 51.858 86.731 30.641 -99.200 -91.000 PHE 172 1.000 64.744 82.935 31.461 -99.200 -91.000 TYR 184 0.840 52.467 88.900 47.126 -99.200 -91.000 PHE 193 1.000 65.475 82.826 44.324 -99.200 -91.000 TYR 198 0.840 68.445 80.857 31.538 -99.200 -91.000 PHE 206 1.000 73.630 75.657 45.085 -99.200 -91.000 HIS 209 0.900 63.403 80.363 48.745 -99.200 -91.000 PHE 223 1.000 71.056 79.724 59.507 -99.200 -91.000 PHE 224 1.000 70.066 75.992 51.114 -99.200 -91.000 HIS 248 0.900 71.810 85.104 51.165 -99.200 -91.000 TRP 250 1.040 79.253 78.385 47.987 -99.200 -91.000 TRP6 250 1.020 78.654 76.392 49.099 -99.200 -91.000 PHE 256 1.000 76.613 86.647 44.563 -99.200 -91.000 PHE 258 1.000 71.190 85.332 43.911 -99.200 -91.000 TYR 263 0.840 57.310 90.862 49.961 -99.200 -91.000 HIS 273 0.900 56.842 86.729 71.273 -99.200 -91.000 TYR 278 0.840 56.855 96.834 66.492 -99.200 -91.000 PHE 284 1.000 59.751 108.616 54.450 -99.200 -91.000 TRP 302 1.040 52.073 95.779 64.241 -99.200 -91.000 TRP6 302 1.020 53.285 96.048 62.227 -99.200 -91.000 TYR 315 0.840 62.564 95.347 56.806 -99.200 -91.000 HIS 319 0.900 64.271 100.980 56.930 -99.200 -91.000 HIS 331 0.900 83.999 79.486 49.287 -99.200 -91.000 PHE 336 1.000 72.938 75.006 60.941 -99.200 -91.000 PHE 337 1.000 70.056 70.906 53.131 -99.200 -91.000 TYR 343 0.840 53.470 63.492 58.518 -99.200 -91.000 TYR 359 0.840 66.305 61.120 49.994 -99.200 -91.000 TYR 360 0.840 66.941 63.837 54.215 -99.200 -91.000 PHE 361 1.000 69.453 72.047 47.089 -99.200 -91.000 TYR 365 0.840 58.784 66.671 55.741 -99.200 -91.000 PHE 376 1.000 57.943 65.193 50.485 -99.200 -91.000 PHE 380 1.000 65.348 72.804 51.754 -99.200 -91.000 PHE 384 1.000 59.978 81.058 44.229 -99.200 -91.000 HIS 388 0.900 64.940 67.669 36.810 -99.200 -91.000 TYR 392 0.840 68.772 75.369 39.664 -99.200 -91.000 HIS 403 0.900 83.995 75.695 48.387 -99.200 -91.000 TYR 408 0.840 75.384 70.324 61.716 -99.200 -91.000 TRP 414 1.040 54.056 69.913 66.673 -99.200 -91.000 TRP6 414 1.020 54.178 71.438 64.868 -99.200 -91.000 TYR 419 0.840 48.825 70.682 64.900 -99.200 -91.000 TYR 423 0.840 57.144 69.119 73.663 -99.200 -91.000 PHE 425 1.000 62.080 69.345 68.860 -99.200 -91.000 TYR 447 0.840 77.147 62.994 65.941 -99.200 -91.000 PHE 453 1.000 63.333 59.500 58.319 -99.200 -91.000 PHE 455 1.000 68.319 61.605 59.696 -99.200 -91.000 TRP 475 1.040 56.375 59.900 68.745 -99.200 -91.000 TRP6 475 1.020 54.637 59.313 67.247 -99.200 -91.000 TYR 481 0.840 59.648 57.492 66.116 -99.200 -91.000 PHE 492 1.000 61.585 63.091 53.596 -99.200 -91.000 PHE 496 1.000 65.939 61.156 45.614 -99.200 -91.000 TYR 499 0.840 62.918 65.868 42.258 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xkvA1 GLN 2 HA -0.23 -0.03 0.20 -0.75 4.36 3.55 1xkvA1 GLN 2 HB2 -1.71 -0.04 -0.13 -0.04 2.15 0.24 1xkvA1 GLN 2 HB3 -0.66 0.03 0.04 -0.04 2.02 1.39 1xkvA1 GLN 2 HG2 -0.79 0.00 0.04 -0.04 2.40 1.61 1xkvA1 GLN 2 HG3 -2.44 -0.03 -0.05 -0.04 2.39 -0.17 1xkvA1 GLN 2 HE21 -0.25 0.02 -0.02 -0.04 6.97 6.68 1xkvA1 GLN 2 HE22 -0.54 -0.01 -0.01 -0.04 7.69 7.10 1xkvA1 ARG 3 H 0.09 0.24 0.08 -0.55 8.46 8.31 1xkvA1 ARG 3 HA 0.16 0.14 0.84 -0.75 4.34 4.72 1xkvA1 ARG 3 HB2 0.02 0.15 -0.29 -0.04 1.90 1.73 1xkvA1 ARG 3 HB3 0.04 0.02 0.03 -0.04 1.80 1.85 1xkvA1 ARG 3 HG2 0.06 -0.16 -0.16 -0.04 1.67 1.38 1xkvA1 ARG 3 HG3 0.07 -0.03 0.04 -0.04 1.67 1.71 1xkvA1 ARG 3 HD2 0.03 0.04 -0.04 -0.04 3.22 3.20 1xkvA1 ARG 3 HD3 0.05 -0.01 -0.03 -0.04 3.22 3.18 1xkvA1 LEU 4 H 0.15 0.25 0.15 -0.55 8.37 8.38 1xkvA1 LEU 4 HA 0.12 0.20 0.74 -0.75 4.35 4.66 1xkvA1 LEU 4 HB2 0.02 0.10 -0.00 -0.04 1.64 1.71 1xkvA1 LEU 4 HB3 -0.02 -0.03 0.07 -0.04 1.64 1.63 1xkvA1 LEU 4 HG 0.22 -0.04 -0.14 -0.04 1.64 1.65 1xkvA1 LEU 4 HD13 -0.14 0.01 -0.12 -0.04 0.93 0.64 1xkvA1 LEU 4 HD23 -0.12 0.02 -0.12 -0.04 0.89 0.62 1xkvA1 GLU 5 H 0.05 0.07 -0.13 -0.55 8.60 8.03 1xkvA1 GLU 5 HA -0.18 0.27 0.40 -0.75 4.29 4.03 1xkvA1 GLU 5 HB2 0.05 -0.03 0.05 -0.04 2.09 2.12 1xkvA1 GLU 5 HB3 0.08 0.02 -0.03 -0.04 1.99 2.02 1xkvA1 GLU 5 HG2 0.14 0.00 0.02 -0.04 2.34 2.46 1xkvA1 GLU 5 HG3 0.17 0.08 0.04 -0.04 2.34 2.59 1xkvA1 ALA 6 H 0.04 0.15 -0.40 -0.55 8.40 7.65 1xkvA1 ALA 6 HA 0.03 0.07 0.35 -0.75 4.34 4.04 1xkvA1 ALA 6 HB3 0.04 0.02 0.03 -0.04 1.41 1.46 1xkvA1 LEU 7 H 0.01 0.48 -0.61 -0.55 8.37 7.71 1xkvA1 LEU 7 HA 0.10 0.20 0.80 -0.75 4.35 4.69 1xkvA1 LEU 7 HB2 0.02 0.12 0.08 -0.04 1.64 1.82 1xkvA1 LEU 7 HB3 0.12 -0.04 0.08 -0.04 1.64 1.75 1xkvA1 LEU 7 HG 0.06 -0.05 -0.13 -0.04 1.64 1.47 1xkvA1 LEU 7 HD13 0.04 -0.02 -0.05 -0.04 0.93 0.86 1xkvA1 LEU 7 HD23 0.07 0.03 -0.07 -0.04 0.89 0.88 1xkvA1 GLY 8 H -0.05 0.54 -0.11 -0.55 8.43 8.27 1xkvA1 GLY 8 HA2 -0.04 0.02 0.27 -0.51 4.01 3.74 1xkvA1 GLY 8 HA3 0.04 0.10 0.59 -0.51 4.01 4.22 1xkvA1 ILE 9 H -0.17 0.16 -0.21 -0.55 8.25 7.48 1xkvA1 ILE 9 HA -0.18 0.22 0.67 -0.75 4.18 4.13 1xkvA1 ILE 9 HB -0.10 -0.04 -0.05 -0.04 1.89 1.65 1xkvA1 ILE 9 HG12 -0.13 0.05 -0.11 -0.04 1.49 1.26 1xkvA1 ILE 9 HG13 -0.10 0.03 -0.28 -0.04 1.21 0.82 1xkvA1 ILE 9 HG23 -0.08 0.01 -0.25 -0.04 0.93 0.57 1xkvA1 ILE 9 HD13 -0.07 -0.01 -0.10 -0.04 0.88 0.66 1xkvA1 HIS 10 H -0.04 0.24 -0.02 -0.55 8.41 8.05 1xkvA1 HIS 10 HA 0.01 0.12 0.79 -0.75 4.63 4.80 1xkvA1 HIS 10 HB2 -0.01 0.01 0.11 -0.04 3.26 3.33 1xkvA1 HIS 10 HB3 -0.00 0.02 0.03 -0.04 3.20 3.20 1xkvA1 HIS 10 HD2 -0.00 0.06 -0.12 -0.04 6.97 6.86 1xkvA1 HIS 10 HE1 0.02 -0.03 -0.09 -0.04 7.75 7.60 1xkvA1 PRO 11 HA -0.02 0.07 0.37 -0.51 4.44 4.35 1xkvA1 PRO 11 HB2 -0.00 0.05 -0.01 -0.04 2.28 2.28 1xkvA1 PRO 11 HB3 -0.04 0.06 -0.08 -0.04 2.02 1.92 1xkvA1 PRO 11 HG2 0.05 -0.01 0.01 -0.04 2.03 2.03 1xkvA1 PRO 11 HG3 -0.02 0.01 -0.07 -0.04 2.03 1.92 1xkvA1 PRO 11 HD2 0.05 0.07 0.09 -0.04 3.68 3.85 1xkvA1 PRO 11 HD3 -0.03 0.13 -0.48 -0.04 3.65 3.23 1xkvA1 LYS 12 H -0.03 0.49 0.35 -0.55 8.42 8.68 1xkvA1 LYS 12 HA -0.01 0.11 0.89 -0.75 4.32 4.55 1xkvA1 LYS 12 HB2 -0.03 0.21 0.22 -0.04 1.87 2.23 1xkvA1 LYS 12 HB3 -0.02 -0.12 0.05 -0.04 1.79 1.66 1xkvA1 LYS 12 HG2 0.00 0.11 -0.04 -0.04 1.46 1.49 1xkvA1 LYS 12 HG3 -0.01 -0.12 -0.00 -0.04 1.46 1.29 1xkvA1 LYS 12 HD2 -0.00 -0.09 0.06 -0.04 1.69 1.62 1xkvA1 LYS 12 HD3 0.02 0.19 -0.38 -0.04 1.68 1.47 1xkvA1 LYS 12 HE2 -0.00 -0.08 -0.01 -0.04 2.99 2.85 1xkvA1 LYS 12 HE3 -0.00 -0.08 -0.03 -0.04 2.99 2.84 1xkvA1 LYS 13 H -0.05 0.08 -0.05 -0.55 8.42 7.85 1xkvA1 LYS 13 HA -0.04 0.19 0.80 -0.75 4.32 4.51 1xkvA1 LYS 13 HB2 -0.06 0.15 -0.32 -0.04 1.87 1.60 1xkvA1 LYS 13 HB3 -0.05 -0.22 0.12 -0.04 1.79 1.60 1xkvA1 LYS 13 HG2 -0.04 0.03 -0.39 -0.04 1.46 1.01 1xkvA1 LYS 13 HG3 -0.04 -0.01 -0.12 -0.04 1.46 1.25 1xkvA1 LYS 13 HD2 -0.02 -0.08 0.02 -0.04 1.69 1.56 1xkvA1 LYS 13 HD3 -0.03 0.17 -0.06 -0.04 1.68 1.72 1xkvA1 LYS 13 HE2 -0.03 0.05 -0.06 -0.04 2.99 2.91 1xkvA1 LYS 13 HE3 -0.02 -0.01 0.01 -0.04 2.99 2.93 1xkvA1 ARG 14 H -0.10 0.05 0.09 -0.55 8.46 7.95 1xkvA1 ARG 14 HA -0.21 0.21 0.70 -0.75 4.34 4.29 1xkvA1 ARG 14 HB2 -0.28 -0.05 0.09 -0.04 1.90 1.62 1xkvA1 ARG 14 HB3 -0.82 0.02 0.00 -0.04 1.80 0.96 1xkvA1 ARG 14 HG2 -0.15 0.06 -0.03 -0.04 1.67 1.51 1xkvA1 ARG 14 HG3 -0.09 -0.04 -0.06 -0.04 1.67 1.45 1xkvA1 ARG 14 HD2 0.03 0.00 -0.01 -0.04 3.22 3.19 1xkvA1 ARG 14 HD3 0.02 0.01 -0.01 -0.04 3.22 3.20 1xkvA1 VAL 15 H -0.35 0.24 0.14 -0.55 8.24 7.72 1xkvA1 VAL 15 HA -0.32 0.21 0.94 -0.75 4.13 4.21 1xkvA1 VAL 15 HB 0.04 0.00 0.12 -0.04 2.12 2.24 1xkvA1 VAL 15 HG13 -0.21 -0.02 -0.24 -0.04 0.97 0.46 1xkvA1 VAL 15 HG23 -0.07 0.02 -0.19 -0.04 0.95 0.67 1xkvA1 PHE 16 H -0.28 0.88 0.33 -0.55 8.34 8.71 1xkvA1 PHE 16 HA 0.04 0.13 0.90 -0.75 4.62 4.92 1xkvA1 PHE 16 HB2 -0.30 -0.01 0.22 -0.04 3.15 3.02 1xkvA1 PHE 16 HB3 0.01 -0.03 0.03 -0.04 3.06 3.02 1xkvA1 PHE 16 HD2 -0.51 0.08 -0.07 -0.04 7.28 6.73 1xkvA1 PHE 16 HE2 -0.01 0.00 -0.06 -0.04 7.38 7.27 1xkvA1 PHE 16 HZ 0.02 0.01 -0.04 -0.04 7.32 7.27 1xkvA1 TRP 17 H 0.37 0.23 0.15 -0.55 7.97 8.17 1xkvA1 TRP 17 HA 0.03 0.11 0.84 -0.75 4.62 4.85 1xkvA1 TRP 17 HB2 0.01 0.01 0.13 -0.04 3.23 3.34 1xkvA1 TRP 17 HB3 -0.01 0.04 -0.08 -0.04 3.23 3.14 1xkvA1 TRP 17 HD1 -0.05 0.10 -0.10 -0.04 7.22 7.13 1xkvA1 TRP 17 HE1 -0.05 0.03 -0.14 -0.04 10.20 10.00 1xkvA1 TRP 17 HE3 -0.05 -0.01 -0.09 -0.04 7.59 7.40 1xkvA1 TRP 17 HZ2 -0.02 -0.06 -0.41 -0.04 7.44 6.92 1xkvA1 TRP 17 HZ3 -0.04 0.02 -0.10 -0.04 7.13 6.97 1xkvA1 TRP 17 HH2 0.00 0.03 -0.18 -0.04 7.19 7.00 1xkvA1 ASN 18 H 0.09 0.55 0.31 -0.55 8.53 8.93 1xkvA1 ASN 18 HA 0.06 0.04 0.46 -0.75 4.76 4.57 1xkvA1 ASN 18 HB2 0.14 0.09 -0.08 -0.04 2.88 2.99 1xkvA1 ASN 18 HB3 0.07 0.01 0.23 -0.04 2.79 3.05 1xkvA1 ASN 18 HD21 0.08 0.01 -0.00 -0.04 7.03 7.08 1xkvA1 ASN 18 HD22 0.13 0.04 -0.07 -0.04 7.74 7.80 1xkvA1 THR 19 H 0.12 0.09 -0.37 -0.55 8.28 7.57 1xkvA1 THR 19 HA 0.09 0.02 0.31 -0.75 4.39 4.06 1xkvA1 THR 19 HB 0.07 -0.01 -0.08 -0.04 4.32 4.26 1xkvA1 THR 19 HG23 -0.07 0.03 -0.10 -0.04 1.22 1.04 1xkvA1 VAL 20 H 0.05 0.05 0.18 -0.55 8.24 7.97 1xkvA1 VAL 20 HA 0.05 0.21 0.58 -0.75 4.13 4.22 1xkvA1 VAL 20 HB 0.06 -0.01 0.13 -0.04 2.12 2.27 1xkvA1 VAL 20 HG13 0.05 0.04 0.08 -0.04 0.97 1.11 1xkvA1 VAL 20 HG23 0.05 -0.06 0.03 -0.04 0.95 0.92 1xkvA1 SER 21 H 0.06 0.21 0.15 -0.55 8.46 8.32 1xkvA1 SER 21 HA 0.00 0.06 0.31 -0.75 4.49 4.11 1xkvA1 SER 21 HB2 0.13 0.03 0.11 -0.04 3.95 4.17 1xkvA1 SER 21 HB3 -0.04 0.01 0.03 -0.04 3.93 3.89 1xkvA1 PRO 22 HA 0.46 0.08 0.40 -0.51 4.44 4.87 1xkvA1 PRO 22 HB2 0.09 0.02 -0.01 -0.04 2.28 2.33 1xkvA1 PRO 22 HB3 0.10 0.07 0.05 -0.04 2.02 2.20 1xkvA1 PRO 22 HG2 0.10 0.08 0.03 -0.04 2.03 2.20 1xkvA1 PRO 22 HG3 0.28 0.09 0.04 -0.04 2.03 2.40 1xkvA1 PRO 22 HD2 0.10 0.03 -0.19 -0.04 3.68 3.58 1xkvA1 PRO 22 HD3 0.16 0.11 0.11 -0.04 3.65 4.00 1xkvA1 VAL 23 H 0.04 0.24 -0.29 -0.55 8.24 7.68 1xkvA1 VAL 23 HA -0.00 0.05 0.47 -0.75 4.13 3.90 1xkvA1 VAL 23 HB -0.09 0.12 0.06 -0.04 2.12 2.17 1xkvA1 VAL 23 HG13 -0.35 -0.00 -0.08 -0.04 0.97 0.49 1xkvA1 VAL 23 HG23 0.02 -0.00 0.02 -0.04 0.95 0.95 1xkvA1 LEU 24 H -0.05 0.47 -0.16 -0.55 8.37 8.07 1xkvA1 LEU 24 HA -0.20 -0.01 0.32 -0.75 4.35 3.70 1xkvA1 LEU 24 HB2 -0.04 0.12 0.04 -0.04 1.64 1.71 1xkvA1 LEU 24 HB3 -0.07 -0.00 -0.10 -0.04 1.64 1.43 1xkvA1 LEU 24 HG -0.05 0.11 -0.26 -0.04 1.64 1.40 1xkvA1 LEU 24 HD13 -0.01 0.00 -0.26 -0.04 0.93 0.62 1xkvA1 LEU 24 HD23 -0.11 -0.01 -0.08 -0.04 0.89 0.66 1xkvA1 VAL 25 H 0.02 0.56 -0.27 -0.55 8.24 7.99 1xkvA1 VAL 25 HA 0.01 0.00 0.33 -0.75 4.13 3.72 1xkvA1 VAL 25 HB 0.19 0.12 0.14 -0.04 2.12 2.53 1xkvA1 VAL 25 HG13 0.13 -0.01 -0.16 -0.04 0.97 0.89 1xkvA1 VAL 25 HG23 -0.29 0.04 -0.03 -0.04 0.95 0.63 1xkvA1 GLU 26 H 0.09 0.55 -0.06 -0.55 8.60 8.63 1xkvA1 GLU 26 HA 0.10 0.00 0.37 -0.75 4.29 4.01 1xkvA1 GLU 26 HB2 0.14 0.09 0.20 -0.04 2.09 2.48 1xkvA1 GLU 26 HB3 0.13 -0.04 0.01 -0.04 1.99 2.06 1xkvA1 GLU 26 HG2 0.08 -0.04 0.05 -0.04 2.34 2.39 1xkvA1 GLU 26 HG3 0.11 0.20 0.12 -0.04 2.34 2.73 1xkvA1 HIS 27 H 0.17 0.66 -0.14 -0.55 8.41 8.56 1xkvA1 HIS 27 HA 0.01 0.01 0.38 -0.75 4.63 4.28 1xkvA1 HIS 27 HB2 -0.07 0.08 0.10 -0.04 3.26 3.32 1xkvA1 HIS 27 HB3 0.00 -0.03 -0.02 -0.04 3.20 3.11 1xkvA1 HIS 27 HD2 -0.03 -0.07 -0.02 -0.04 6.97 6.80 1xkvA1 HIS 27 HE1 -1.70 -0.02 -0.05 -0.04 7.75 5.94 1xkvA1 THR 28 H 0.09 0.57 -0.26 -0.55 8.28 8.12 1xkvA1 THR 28 HA 0.11 -0.03 0.39 -0.75 4.39 4.11 1xkvA1 THR 28 HB 0.05 0.17 0.08 -0.04 4.32 4.58 1xkvA1 THR 28 HG23 0.08 -0.03 -0.29 -0.04 1.22 0.94 1xkvA1 LEU 29 H 0.06 0.65 -0.11 -0.55 8.37 8.43 1xkvA1 LEU 29 HA 0.03 0.10 0.45 -0.75 4.35 4.18 1xkvA1 LEU 29 HB2 0.05 0.09 0.17 -0.04 1.64 1.91 1xkvA1 LEU 29 HB3 0.04 -0.05 0.04 -0.04 1.64 1.63 1xkvA1 LEU 29 HG 0.05 0.27 -0.02 -0.04 1.64 1.90 1xkvA1 LEU 29 HD13 0.07 -0.03 -0.07 -0.04 0.93 0.86 1xkvA1 LEU 29 HD23 0.02 -0.01 -0.17 -0.04 0.89 0.68 1xkvA1 LEU 30 H 0.06 0.66 -0.03 -0.55 8.37 8.51 1xkvA1 LEU 30 HA 0.02 0.02 0.43 -0.75 4.35 4.07 1xkvA1 LEU 30 HB2 0.00 0.06 0.13 -0.04 1.64 1.79 1xkvA1 LEU 30 HB3 -0.00 -0.05 0.06 -0.04 1.64 1.60 1xkvA1 LEU 30 HG 0.05 0.21 0.08 -0.04 1.64 1.94 1xkvA1 LEU 30 HD13 -0.01 -0.03 -0.05 -0.04 0.93 0.79 1xkvA1 LEU 30 HD23 0.02 -0.02 0.02 -0.04 0.89 0.87 1xkvA1 ARG 31 H 0.05 0.46 -0.28 -0.55 8.46 8.13 1xkvA1 ARG 31 HA 0.03 0.09 0.64 -0.75 4.34 4.35 1xkvA1 ARG 31 HB2 0.09 0.03 0.15 -0.04 1.90 2.13 1xkvA1 ARG 31 HB3 0.07 -0.05 0.18 -0.04 1.80 1.95 1xkvA1 ARG 31 HG2 0.05 -0.03 0.05 -0.04 1.67 1.70 1xkvA1 ARG 31 HG3 0.03 -0.01 0.01 -0.04 1.67 1.66 1xkvA1 ARG 31 HD2 0.14 -0.05 0.01 -0.04 3.22 3.28 1xkvA1 ARG 31 HD3 0.11 0.01 -0.08 -0.04 3.22 3.22 1xkvA1 GLY 32 H 0.04 0.41 -0.55 -0.55 8.43 7.79 1xkvA1 GLY 32 HA2 0.03 0.07 0.37 -0.51 4.01 3.97 1xkvA1 GLY 32 HA3 0.04 -0.01 0.41 -0.51 4.01 3.94 1xkvA1 GLU 33 H 0.08 0.56 -0.06 -0.55 8.60 8.62 1xkvA1 GLU 33 HA 0.12 0.20 0.89 -0.75 4.29 4.75 1xkvA1 GLU 33 HB2 0.19 0.01 0.08 -0.04 2.09 2.33 1xkvA1 GLU 33 HB3 0.33 -0.14 0.15 -0.04 1.99 2.30 1xkvA1 GLU 33 HG2 0.32 -0.03 0.02 -0.04 2.34 2.61 1xkvA1 GLU 33 HG3 0.16 0.26 -0.24 -0.04 2.34 2.48 1xkvA1 GLY 34 H 0.01 0.29 -0.07 -0.55 8.43 8.12 1xkvA1 GLY 34 HA2 -0.11 0.19 0.52 -0.51 4.01 4.10 1xkvA1 GLY 34 HA3 -0.11 -0.05 0.24 -0.51 4.01 3.58 1xkvA1 LEU 35 H -0.10 0.48 0.31 -0.55 8.37 8.52 1xkvA1 LEU 35 HA -0.02 0.15 0.87 -0.75 4.35 4.60 1xkvA1 LEU 35 HB2 -0.06 -0.04 -0.04 -0.04 1.64 1.46 1xkvA1 LEU 35 HB3 -0.03 0.08 0.02 -0.04 1.64 1.66 1xkvA1 LEU 35 HG -0.04 -0.05 -0.34 -0.04 1.64 1.17 1xkvA1 LEU 35 HD13 -0.04 -0.00 -0.08 -0.04 0.93 0.77 1xkvA1 LEU 35 HD23 -0.01 0.07 0.02 -0.04 0.89 0.92 1xkvA1 LEU 36 H 0.00 0.13 0.14 -0.55 8.37 8.10 1xkvA1 LEU 36 HA 0.00 0.30 0.73 -0.75 4.35 4.63 1xkvA1 LEU 36 HB2 0.03 -0.05 0.08 -0.04 1.64 1.66 1xkvA1 LEU 36 HB3 0.06 0.08 -0.03 -0.04 1.64 1.70 1xkvA1 LEU 36 HG 0.05 -0.06 -0.03 -0.04 1.64 1.55 1xkvA1 LEU 36 HD13 0.10 -0.01 -0.03 -0.04 0.93 0.95 1xkvA1 LEU 36 HD23 0.08 0.03 -0.15 -0.04 0.89 0.81 1xkvA1 ALA 37 H 0.01 0.69 0.14 -0.55 8.40 8.70 1xkvA1 ALA 37 HA -0.00 0.16 0.85 -0.75 4.34 4.59 1xkvA1 ALA 37 HB3 -0.02 -0.01 -0.04 -0.04 1.41 1.29 1xkvA1 HIS 38 H 0.10 0.70 0.29 -0.55 8.41 8.95 1xkvA1 HIS 38 HA -0.08 -0.04 0.41 -0.75 4.63 4.16 1xkvA1 HIS 38 HB2 -0.06 0.12 0.06 -0.04 3.26 3.34 1xkvA1 HIS 38 HB3 -0.00 -0.08 0.19 -0.04 3.20 3.26 1xkvA1 HIS 38 HD2 0.07 -0.02 -0.04 -0.04 6.97 6.93 1xkvA1 HIS 38 HE1 -0.24 -0.02 0.01 -0.04 7.75 7.46 1xkvA1 HIS 39 H -0.31 0.06 0.19 -0.55 8.41 7.81 1xkvA1 HIS 39 HA -0.17 -0.06 0.35 -0.75 4.63 4.00 1xkvA1 HIS 39 HB2 -0.12 0.32 0.07 -0.04 3.26 3.50 1xkvA1 HIS 39 HB3 -0.10 0.22 0.13 -0.04 3.20 3.40 1xkvA1 HIS 39 HD2 -0.19 -0.02 0.08 -0.04 6.97 6.80 1xkvA1 HIS 39 HE1 0.13 -0.05 -0.01 -0.04 7.75 7.78 1xkvA1 GLY 40 H 0.06 0.61 -0.22 -0.55 8.43 8.33 1xkvA1 GLY 40 HA2 0.17 -0.07 0.25 -0.51 4.01 3.84 1xkvA1 GLY 40 HA3 0.20 0.07 0.67 -0.51 4.01 4.45 1xkvA1 PRO 41 HA -0.01 0.16 0.49 -0.51 4.44 4.57 1xkvA1 PRO 41 HB2 0.02 -0.08 -0.15 -0.04 2.28 2.04 1xkvA1 PRO 41 HB3 0.07 0.19 0.02 -0.04 2.02 2.25 1xkvA1 PRO 41 HG2 0.05 -0.17 -0.11 -0.04 2.03 1.76 1xkvA1 PRO 41 HG3 0.11 0.12 0.00 -0.04 2.03 2.23 1xkvA1 PRO 41 HD2 0.09 0.17 -0.48 -0.04 3.68 3.42 1xkvA1 PRO 41 HD3 0.09 0.11 -0.48 -0.04 3.65 3.33 1xkvA1 LEU 42 H -0.08 0.70 0.33 -0.55 8.37 8.78 1xkvA1 LEU 42 HA -0.07 0.20 0.82 -0.75 4.35 4.54 1xkvA1 LEU 42 HB2 -0.12 -0.01 0.01 -0.04 1.64 1.49 1xkvA1 LEU 42 HB3 -0.12 0.02 0.17 -0.04 1.64 1.66 1xkvA1 LEU 42 HG -0.21 -0.01 -0.35 -0.04 1.64 1.02 1xkvA1 LEU 42 HD13 -0.06 0.02 -0.21 -0.04 0.93 0.64 1xkvA1 LEU 42 HD23 -0.05 -0.02 -0.12 -0.04 0.89 0.66 1xkvA1 VAL 43 H -0.11 0.88 0.35 -0.55 8.24 8.81 1xkvA1 VAL 43 HA -0.19 0.21 0.99 -0.75 4.13 4.39 1xkvA1 VAL 43 HB -0.12 -0.03 0.08 -0.04 2.12 2.01 1xkvA1 VAL 43 HG13 -0.15 -0.02 -0.18 -0.04 0.97 0.58 1xkvA1 VAL 43 HG23 -0.13 -0.00 -0.20 -0.04 0.95 0.58 1xkvA1 VAL 44 H -0.34 0.57 0.37 -0.55 8.24 8.29 1xkvA1 VAL 44 HA -0.33 0.28 1.01 -0.75 4.13 4.34 1xkvA1 VAL 44 HB -1.06 0.04 0.08 -0.04 2.12 1.14 1xkvA1 VAL 44 HG13 -1.09 0.03 -0.24 -0.04 0.97 -0.37 1xkvA1 VAL 44 HG23 -1.39 -0.02 -0.17 -0.04 0.95 -0.67 1xkvA1 ASP 45 H -0.14 0.37 0.17 -0.55 8.40 8.25 1xkvA1 ASP 45 HA -0.05 0.03 0.94 -0.75 4.63 4.80 1xkvA1 ASP 45 HB2 -0.04 0.05 -0.10 -0.04 2.71 2.58 1xkvA1 ASP 45 HB3 0.01 0.09 0.12 -0.04 2.70 2.88 1xkvA1 THR 46 H 0.07 0.12 0.07 -0.55 8.28 7.99 1xkvA1 THR 46 HA 0.22 0.30 0.96 -0.75 4.39 5.12 1xkvA1 THR 46 HB 0.33 -0.12 -0.10 -0.04 4.32 4.38 1xkvA1 THR 46 HG23 0.39 -0.03 -0.25 -0.04 1.22 1.29 1xkvA1 THR 47 H 0.06 -0.00 -0.10 -0.55 8.28 7.69 1xkvA1 THR 47 HA 0.01 -0.01 0.16 -0.75 4.39 3.80 1xkvA1 THR 47 HB -0.02 0.06 0.03 -0.04 4.32 4.35 1xkvA1 THR 47 HG23 0.00 0.00 0.03 -0.04 1.22 1.21 1xkvA1 PRO 48 HA -0.10 0.04 0.35 -0.51 4.44 4.22 1xkvA1 PRO 48 HB2 -0.31 0.01 0.12 -0.04 2.28 2.07 1xkvA1 PRO 48 HB3 -0.14 0.03 0.12 -0.04 2.02 1.98 1xkvA1 PRO 48 HG2 -0.80 0.03 0.02 -0.04 2.03 1.24 1xkvA1 PRO 48 HG3 -0.23 0.03 0.09 -0.04 2.03 1.89 1xkvA1 PRO 48 HD2 -0.01 0.15 0.33 -0.04 3.68 4.11 1xkvA1 PRO 48 HD3 -0.04 0.09 0.21 -0.04 3.65 3.86 1xkvA1 TYR 49 H 0.03 0.42 0.05 -0.55 8.29 8.24 1xkvA1 TYR 49 HA -0.01 0.13 0.87 -0.75 4.56 4.80 1xkvA1 TYR 49 HB2 0.07 -0.04 0.29 -0.04 3.06 3.34 1xkvA1 TYR 49 HB3 0.05 -0.00 0.12 -0.04 2.98 3.10 1xkvA1 TYR 49 HD2 0.02 0.04 0.07 -0.04 7.15 7.24 1xkvA1 TYR 49 HE2 0.02 0.03 0.02 -0.04 6.85 6.88 1xkvA1 THR 50 H -0.02 0.31 0.07 -0.55 8.28 8.09 1xkvA1 THR 50 HA 0.09 0.12 0.67 -0.75 4.39 4.51 1xkvA1 THR 50 HB -0.00 -0.05 0.09 -0.04 4.32 4.32 1xkvA1 THR 50 HG23 0.02 0.04 -0.23 -0.04 1.22 1.01 1xkvA1 GLY 51 H -0.28 0.26 -0.19 -0.55 8.43 7.68 1xkvA1 GLY 51 HA2 -1.45 0.05 0.38 -0.51 4.01 2.47 1xkvA1 GLY 51 HA3 -0.35 0.09 0.32 -0.51 4.01 3.56 1xkvA1 ARG 52 H -0.10 0.11 0.07 -0.55 8.46 7.99 1xkvA1 ARG 52 HA 0.14 0.02 0.30 -0.75 4.34 4.04 1xkvA1 ARG 52 HB2 0.12 0.01 0.04 -0.04 1.90 2.03 1xkvA1 ARG 52 HB3 0.11 0.05 -0.07 -0.04 1.80 1.85 1xkvA1 ARG 52 HG2 0.28 -0.01 -0.17 -0.04 1.67 1.72 1xkvA1 ARG 52 HG3 0.39 -0.08 -0.08 -0.04 1.67 1.86 1xkvA1 ARG 52 HD2 0.34 0.08 -0.10 -0.04 3.22 3.50 1xkvA1 ARG 52 HD3 0.39 0.03 -0.11 -0.04 3.22 3.49 1xkvA1 SER 53 H 0.04 0.16 -0.04 -0.55 8.46 8.08 1xkvA1 SER 53 HA 0.02 0.21 0.79 -0.75 4.49 4.75 1xkvA1 SER 53 HB2 -0.05 0.01 0.09 -0.04 3.95 3.96 1xkvA1 SER 53 HB3 -0.02 -0.03 0.06 -0.04 3.93 3.90 1xkvA1 PRO 54 HA -0.07 0.14 0.42 -0.51 4.44 4.42 1xkvA1 PRO 54 HB2 -0.05 0.01 0.05 -0.04 2.28 2.25 1xkvA1 PRO 54 HB3 -0.07 0.12 0.07 -0.04 2.02 2.09 1xkvA1 PRO 54 HG2 -0.01 0.06 0.00 -0.04 2.03 2.03 1xkvA1 PRO 54 HG3 -0.01 0.02 -0.02 -0.04 2.03 1.98 1xkvA1 PRO 54 HD2 -0.00 0.11 0.06 -0.04 3.68 3.80 1xkvA1 PRO 54 HD3 0.01 0.18 -0.66 -0.04 3.65 3.14 1xkvA1 LYS 55 H -0.04 0.07 -0.18 -0.55 8.42 7.71 1xkvA1 LYS 55 HA -0.12 0.19 0.42 -0.75 4.32 4.06 1xkvA1 LYS 55 HB2 0.00 -0.05 -0.02 -0.04 1.87 1.76 1xkvA1 LYS 55 HB3 -0.01 0.03 0.10 -0.04 1.79 1.86 1xkvA1 LYS 55 HG2 -0.03 0.06 0.04 -0.04 1.46 1.49 1xkvA1 LYS 55 HG3 -0.02 -0.06 0.04 -0.04 1.46 1.37 1xkvA1 LYS 55 HD2 0.02 -0.02 -0.00 -0.04 1.69 1.64 1xkvA1 LYS 55 HD3 0.01 0.02 0.01 -0.04 1.68 1.68 1xkvA1 LYS 55 HE2 -0.00 0.02 0.01 -0.04 2.99 2.97 1xkvA1 LYS 55 HE3 -0.00 -0.01 0.01 -0.04 2.99 2.94 1xkvA1 ASP 56 H -0.08 0.41 -0.59 -0.55 8.40 7.59 1xkvA1 ASP 56 HA 0.08 0.17 0.89 -0.75 4.63 5.02 1xkvA1 ASP 56 HB2 -0.03 0.05 -0.03 -0.04 2.71 2.66 1xkvA1 ASP 56 HB3 0.07 0.03 -0.06 -0.04 2.70 2.71 1xkvA1 LYS 57 H -0.30 0.48 -0.04 -0.55 8.42 8.01 1xkvA1 LYS 57 HA -0.21 0.20 0.99 -0.75 4.32 4.55 1xkvA1 LYS 57 HB2 -0.10 -0.17 0.09 -0.04 1.87 1.65 1xkvA1 LYS 57 HB3 -0.18 0.19 0.27 -0.04 1.79 2.02 1xkvA1 LYS 57 HG2 -0.11 0.05 -0.17 -0.04 1.46 1.19 1xkvA1 LYS 57 HG3 -0.06 -0.11 0.03 -0.04 1.46 1.28 1xkvA1 LYS 57 HD2 -0.01 -0.10 0.01 -0.04 1.69 1.55 1xkvA1 LYS 57 HD3 -0.10 0.19 0.10 -0.04 1.68 1.82 1xkvA1 LYS 57 HE2 -0.03 -0.07 -0.12 -0.04 2.99 2.73 1xkvA1 LYS 57 HE3 0.01 -0.10 -0.08 -0.04 2.99 2.78 1xkvA1 PHE 58 H -0.14 0.71 0.54 -0.55 8.34 8.89 1xkvA1 PHE 58 HA 0.02 0.24 0.99 -0.75 4.62 5.11 1xkvA1 PHE 58 HB2 -0.34 -0.13 -0.07 -0.04 3.15 2.57 1xkvA1 PHE 58 HB3 0.12 -0.01 -0.13 -0.04 3.06 3.00 1xkvA1 PHE 58 HD2 -0.17 0.09 -0.38 -0.04 7.28 6.78 1xkvA1 PHE 58 HE2 0.10 -0.04 -0.04 -0.04 7.38 7.36 1xkvA1 PHE 58 HZ 0.12 -0.07 0.02 -0.04 7.32 7.35 1xkvA1 VAL 59 H 0.40 0.82 0.24 -0.55 8.24 9.15 1xkvA1 VAL 59 HA 0.09 0.12 1.03 -0.75 4.13 4.61 1xkvA1 VAL 59 HB 0.39 -0.00 -0.04 -0.04 2.12 2.42 1xkvA1 VAL 59 HG13 0.25 0.02 -0.07 -0.04 0.97 1.12 1xkvA1 VAL 59 HG23 0.08 0.01 -0.13 -0.04 0.95 0.87 1xkvA1 VAL 60 H 0.03 0.52 0.24 -0.55 8.24 8.49 1xkvA1 VAL 60 HA 0.24 0.15 0.54 -0.75 4.13 4.30 1xkvA1 VAL 60 HB -0.09 -0.14 0.18 -0.04 2.12 2.03 1xkvA1 VAL 60 HG13 0.03 0.01 -0.22 -0.04 0.97 0.76 1xkvA1 VAL 60 HG23 -0.47 0.03 -0.13 -0.04 0.95 0.34 1xkvA1 ARG 61 H 0.10 0.47 0.31 -0.55 8.46 8.78 1xkvA1 ARG 61 HA 0.34 0.11 0.57 -0.75 4.34 4.61 1xkvA1 ARG 61 HB2 -0.44 -0.00 0.15 -0.04 1.90 1.56 1xkvA1 ARG 61 HB3 -0.13 -0.06 0.21 -0.04 1.80 1.77 1xkvA1 ARG 61 HG2 -0.11 -0.05 -0.07 -0.04 1.67 1.39 1xkvA1 ARG 61 HG3 -0.29 0.07 0.03 -0.04 1.67 1.44 1xkvA1 ARG 61 HD2 -0.64 0.00 0.02 -0.04 3.22 2.57 1xkvA1 ARG 61 HD3 -0.27 -0.05 0.01 -0.04 3.22 2.87 1xkvA1 GLU 62 H 0.25 0.32 0.27 -0.55 8.60 8.89 1xkvA1 GLU 62 HA 0.07 0.23 0.88 -0.75 4.29 4.71 1xkvA1 GLU 62 HB2 0.12 -0.01 0.14 -0.04 2.09 2.30 1xkvA1 GLU 62 HB3 0.07 -0.03 0.10 -0.04 1.99 2.08 1xkvA1 GLU 62 HG2 0.03 0.05 -0.01 -0.04 2.34 2.37 1xkvA1 GLU 62 HG3 0.06 -0.00 -0.37 -0.04 2.34 1.98 1xkvA1 PRO 63 HA 0.07 0.08 0.42 -0.51 4.44 4.50 1xkvA1 PRO 63 HB2 0.04 0.05 0.05 -0.04 2.28 2.38 1xkvA1 PRO 63 HB3 0.04 0.07 0.11 -0.04 2.02 2.19 1xkvA1 PRO 63 HG2 0.03 0.07 0.11 -0.04 2.03 2.20 1xkvA1 PRO 63 HG3 0.03 0.07 0.13 -0.04 2.03 2.22 1xkvA1 PRO 63 HD2 0.05 0.09 0.22 -0.04 3.68 4.00 1xkvA1 PRO 63 HD3 0.04 0.18 0.32 -0.04 3.65 4.15 1xkvA1 GLU 64 H 0.07 0.06 -0.22 -0.55 8.60 7.97 1xkvA1 GLU 64 HA 0.07 0.12 0.43 -0.75 4.29 4.15 1xkvA1 GLU 64 HB2 0.08 -0.11 0.04 -0.04 2.09 2.06 1xkvA1 GLU 64 HB3 0.08 0.10 -0.02 -0.04 1.99 2.12 1xkvA1 GLU 64 HG2 0.05 0.09 0.03 -0.04 2.34 2.47 1xkvA1 GLU 64 HG3 0.05 0.05 0.04 -0.04 2.34 2.43 1xkvA1 VAL 65 H 0.13 0.20 -0.19 -0.55 8.24 7.83 1xkvA1 VAL 65 HA 0.10 0.32 1.05 -0.75 4.13 4.85 1xkvA1 VAL 65 HB -0.00 0.02 0.13 -0.04 2.12 2.23 1xkvA1 VAL 65 HG13 0.03 -0.00 -0.17 -0.04 0.97 0.79 1xkvA1 VAL 65 HG23 0.20 -0.02 -0.00 -0.04 0.95 1.08 1xkvA1 GLU 66 H 0.19 0.35 0.05 -0.55 8.60 8.64 1xkvA1 GLU 66 HA 0.63 0.03 0.40 -0.75 4.29 4.59 1xkvA1 GLU 66 HB2 0.17 0.04 -0.07 -0.04 2.09 2.19 1xkvA1 GLU 66 HB3 0.15 0.01 0.07 -0.04 1.99 2.18 1xkvA1 GLU 66 HG2 0.14 0.02 -0.15 -0.04 2.34 2.31 1xkvA1 GLU 66 HG3 0.18 0.00 0.03 -0.04 2.34 2.52 1xkvA1 GLY 67 H 0.15 0.14 -0.22 -0.55 8.43 7.96 1xkvA1 GLY 67 HA2 0.18 0.15 0.62 -0.51 4.01 4.46 1xkvA1 GLY 67 HA3 0.11 -0.02 0.32 -0.51 4.01 3.91 1xkvA1 GLU 68 H 0.11 0.37 -0.43 -0.55 8.60 8.10 1xkvA1 GLU 68 HA 0.02 0.16 0.95 -0.75 4.29 4.67 1xkvA1 GLU 68 HB2 0.04 -0.03 -0.05 -0.04 2.09 2.00 1xkvA1 GLU 68 HB3 0.06 0.02 0.12 -0.04 1.99 2.14 1xkvA1 GLU 68 HG2 0.04 0.03 -0.28 -0.04 2.34 2.08 1xkvA1 GLU 68 HG3 -0.02 -0.03 0.04 -0.04 2.34 2.30 1xkvA1 ILE 69 H -0.11 0.29 0.17 -0.55 8.25 8.06 1xkvA1 ILE 69 HA -0.22 0.21 0.55 -0.75 4.18 3.97 1xkvA1 ILE 69 HB -1.49 -0.04 0.07 -0.04 1.89 0.40 1xkvA1 ILE 69 HG12 -0.18 0.05 0.09 -0.04 1.49 1.41 1xkvA1 ILE 69 HG13 -0.31 -0.10 -0.03 -0.04 1.21 0.74 1xkvA1 ILE 69 HG23 -1.16 0.02 -0.17 -0.04 0.93 -0.42 1xkvA1 ILE 69 HD13 -0.35 0.01 -0.01 -0.04 0.88 0.49 1xkvA1 TRP 70 H -0.03 0.67 0.20 -0.55 7.97 8.27 1xkvA1 TRP 70 HA -0.08 0.08 0.63 -0.75 4.62 4.49 1xkvA1 TRP 70 HB2 0.01 -0.18 -0.16 -0.04 3.23 2.86 1xkvA1 TRP 70 HB3 -0.07 0.14 -0.20 -0.04 3.23 3.07 1xkvA1 TRP 70 HD1 0.13 0.05 -0.03 -0.04 7.22 7.34 1xkvA1 TRP 70 HE1 0.13 -0.02 -0.01 -0.04 10.20 10.27 1xkvA1 TRP 70 HE3 -0.02 0.30 -0.16 -0.04 7.59 7.67 1xkvA1 TRP 70 HZ2 -0.01 -0.02 0.02 -0.04 7.44 7.39 1xkvA1 TRP 70 HZ3 -0.07 0.15 0.08 -0.04 7.13 7.26 1xkvA1 TRP 70 HH2 -0.04 -0.06 0.03 -0.04 7.19 7.09 1xkvA1 TRP 71 H -0.06 0.29 0.01 -0.55 7.97 7.66 1xkvA1 TRP 71 HA -0.07 0.28 0.50 -0.75 4.62 4.58 1xkvA1 TRP 71 HB2 0.03 -0.05 0.11 -0.04 3.23 3.27 1xkvA1 TRP 71 HB3 -0.00 -0.01 0.10 -0.04 3.23 3.27 1xkvA1 TRP 71 HD1 0.07 -0.01 0.10 -0.04 7.22 7.33 1xkvA1 TRP 71 HE1 0.07 0.37 0.23 -0.04 10.20 10.83 1xkvA1 TRP 71 HE3 0.03 0.34 -0.10 -0.04 7.59 7.81 1xkvA1 TRP 71 HZ2 0.07 -0.11 -0.03 -0.04 7.44 7.33 1xkvA1 TRP 71 HZ3 0.10 0.11 -0.29 -0.04 7.13 7.01 1xkvA1 TRP 71 HH2 0.10 0.03 -0.44 -0.04 7.19 6.84 1xkvA1 GLY 72 H 0.09 0.67 0.24 -0.55 8.43 8.88 1xkvA1 GLY 72 HA2 -0.04 0.01 0.29 -0.51 4.01 3.76 1xkvA1 GLY 72 HA3 -0.27 0.06 0.57 -0.51 4.01 3.86 1xkvA1 GLU 73 H -0.21 0.13 0.11 -0.55 8.60 8.09 1xkvA1 GLU 73 HA -0.12 0.11 0.39 -0.75 4.29 3.92 1xkvA1 GLU 73 HB2 -0.11 0.02 0.02 -0.04 2.09 1.98 1xkvA1 GLU 73 HB3 -0.09 -0.02 0.10 -0.04 1.99 1.94 1xkvA1 GLU 73 HG2 -0.17 -0.04 0.12 -0.04 2.34 2.22 1xkvA1 GLU 73 HG3 -0.21 0.03 -0.03 -0.04 2.34 2.09 1xkvA1 VAL 74 H -0.47 0.01 -0.23 -0.55 8.24 7.00 1xkvA1 VAL 74 HA -0.22 0.07 0.52 -0.75 4.13 3.74 1xkvA1 VAL 74 HB -0.78 0.01 0.04 -0.04 2.12 1.34 1xkvA1 VAL 74 HG13 -0.10 0.05 -0.15 -0.04 0.97 0.73 1xkvA1 VAL 74 HG23 -0.28 -0.04 -0.07 -0.04 0.95 0.52 1xkvA1 ASN 75 H -0.35 0.08 -0.19 -0.55 8.53 7.51 1xkvA1 ASN 75 HA -0.05 0.17 0.78 -0.75 4.76 4.91 1xkvA1 ASN 75 HB2 -0.20 0.17 0.03 -0.04 2.88 2.84 1xkvA1 ASN 75 HB3 -0.13 -0.09 -0.09 -0.04 2.79 2.44 1xkvA1 ASN 75 HD21 0.19 0.63 0.17 -0.04 7.03 7.99 1xkvA1 ASN 75 HD22 -0.11 0.27 0.03 -0.04 7.74 7.89 1xkvA1 GLN 76 H -0.07 0.36 0.02 -0.55 8.47 8.22 1xkvA1 GLN 76 HA 0.14 0.12 0.73 -0.75 4.36 4.60 1xkvA1 GLN 76 HB2 -0.51 0.01 0.18 -0.04 2.15 1.79 1xkvA1 GLN 76 HB3 0.02 -0.04 0.07 -0.04 2.02 2.03 1xkvA1 GLN 76 HG2 -0.13 0.03 -0.02 -0.04 2.40 2.24 1xkvA1 GLN 76 HG3 -0.29 0.16 -0.01 -0.04 2.39 2.21 1xkvA1 GLN 76 HE21 -0.48 0.29 -0.03 -0.04 6.97 6.71 1xkvA1 GLN 76 HE22 -0.69 0.34 0.06 -0.04 7.69 7.36 1xkvA1 PRO 77 HA 0.22 0.30 0.64 -0.51 4.44 5.09 1xkvA1 PRO 77 HB2 -0.41 -0.06 0.02 -0.04 2.28 1.79 1xkvA1 PRO 77 HB3 -1.33 0.04 0.12 -0.04 2.02 0.82 1xkvA1 PRO 77 HG2 -0.04 -0.00 0.13 -0.04 2.03 2.08 1xkvA1 PRO 77 HG3 -0.25 0.02 0.10 -0.04 2.03 1.86 1xkvA1 PRO 77 HD2 0.11 0.09 0.30 -0.04 3.68 4.14 1xkvA1 PRO 77 HD3 0.21 0.18 0.30 -0.04 3.65 4.30 1xkvA1 PHE 78 H 0.25 0.27 0.30 -0.55 8.34 8.61 1xkvA1 PHE 78 HA 0.03 0.18 0.76 -0.75 4.62 4.84 1xkvA1 PHE 78 HB2 0.25 0.08 -0.25 -0.04 3.15 3.19 1xkvA1 PHE 78 HB3 0.18 -0.12 -0.12 -0.04 3.06 2.96 1xkvA1 PHE 78 HD2 -0.10 0.02 -0.10 -0.04 7.28 7.07 1xkvA1 PHE 78 HE2 -0.29 0.14 -0.21 -0.04 7.38 6.97 1xkvA1 PHE 78 HZ -0.28 0.11 -0.30 -0.04 7.32 6.80 1xkvA1 ALA 79 H -0.43 0.21 0.12 -0.55 8.40 7.76 1xkvA1 ALA 79 HA -0.09 0.19 0.54 -0.75 4.34 4.24 1xkvA1 ALA 79 HB3 -0.19 0.01 0.16 -0.04 1.41 1.35 1xkvA1 PRO 80 HA 0.14 0.07 0.47 -0.51 4.44 4.61 1xkvA1 PRO 80 HB2 0.04 0.05 0.01 -0.04 2.28 2.35 1xkvA1 PRO 80 HB3 0.04 0.03 0.08 -0.04 2.02 2.12 1xkvA1 PRO 80 HG2 0.00 -0.03 0.15 -0.04 2.03 2.11 1xkvA1 PRO 80 HG3 0.01 0.11 0.15 -0.04 2.03 2.27 1xkvA1 PRO 80 HD2 -0.03 0.07 0.33 -0.04 3.68 4.01 1xkvA1 PRO 80 HD3 0.01 0.34 0.23 -0.04 3.65 4.19 1xkvA1 GLU 81 H -0.02 0.14 -0.18 -0.55 8.60 7.99 1xkvA1 GLU 81 HA 0.01 0.11 0.42 -0.75 4.29 4.08 1xkvA1 GLU 81 HB2 -0.06 -0.02 0.04 -0.04 2.09 2.02 1xkvA1 GLU 81 HB3 -0.03 0.06 0.01 -0.04 1.99 2.00 1xkvA1 GLU 81 HG2 -0.03 0.05 0.03 -0.04 2.34 2.35 1xkvA1 GLU 81 HG3 -0.01 0.03 0.03 -0.04 2.34 2.35 1xkvA1 ALA 82 H -0.11 0.05 -0.27 -0.55 8.40 7.52 1xkvA1 ALA 82 HA -0.09 0.10 0.42 -0.75 4.34 4.01 1xkvA1 ALA 82 HB3 -0.50 0.07 0.07 -0.04 1.41 1.01 1xkvA1 PHE 83 H 0.21 0.42 -0.20 -0.55 8.34 8.21 1xkvA1 PHE 83 HA 0.22 0.06 0.34 -0.75 4.62 4.49 1xkvA1 PHE 83 HB2 0.31 0.03 -0.04 -0.04 3.15 3.41 1xkvA1 PHE 83 HB3 0.09 0.05 0.10 -0.04 3.06 3.26 1xkvA1 PHE 83 HD2 0.14 0.03 -0.15 -0.04 7.28 7.26 1xkvA1 PHE 83 HE2 -0.03 0.04 -0.12 -0.04 7.38 7.23 1xkvA1 PHE 83 HZ 0.00 0.03 -0.16 -0.04 7.32 7.15 1xkvA1 GLU 84 H 0.17 0.58 -0.14 -0.55 8.60 8.67 1xkvA1 GLU 84 HA 0.01 0.01 0.36 -0.75 4.29 3.92 1xkvA1 GLU 84 HB2 0.09 -0.00 0.11 -0.04 2.09 2.25 1xkvA1 GLU 84 HB3 0.05 0.11 0.18 -0.04 1.99 2.29 1xkvA1 GLU 84 HG2 0.04 -0.02 -0.02 -0.04 2.34 2.29 1xkvA1 GLU 84 HG3 0.03 0.01 -0.26 -0.04 2.34 2.08 1xkvA1 ALA 85 H -0.01 0.49 -0.20 -0.55 8.40 8.14 1xkvA1 ALA 85 HA -0.02 -0.00 0.38 -0.75 4.34 3.94 1xkvA1 ALA 85 HB3 -0.03 0.03 0.10 -0.04 1.41 1.47 1xkvA1 LEU 86 H -0.11 0.54 -0.17 -0.55 8.37 8.09 1xkvA1 LEU 86 HA -0.14 0.00 0.45 -0.75 4.35 3.91 1xkvA1 LEU 86 HB2 -0.21 0.08 0.10 -0.04 1.64 1.56 1xkvA1 LEU 86 HB3 -0.36 0.09 0.13 -0.04 1.64 1.46 1xkvA1 LEU 86 HG -0.45 -0.02 -0.24 -0.04 1.64 0.88 1xkvA1 LEU 86 HD13 -0.15 -0.03 -0.03 -0.04 0.93 0.68 1xkvA1 LEU 86 HD23 -0.95 -0.00 -0.12 -0.04 0.89 -0.23 1xkvA1 TYR 87 H -0.27 0.82 -0.04 -0.55 8.29 8.24 1xkvA1 TYR 87 HA -0.39 -0.04 0.33 -0.75 4.56 3.70 1xkvA1 TYR 87 HB2 -0.87 0.01 0.04 -0.04 3.06 2.20 1xkvA1 TYR 87 HB3 -0.29 0.08 0.13 -0.04 2.98 2.86 1xkvA1 TYR 87 HD2 -0.17 -0.02 -0.10 -0.04 7.15 6.82 1xkvA1 TYR 87 HE2 -0.02 0.06 -0.03 -0.04 6.85 6.82 1xkvA1 GLN 88 H -0.04 0.70 -0.15 -0.55 8.47 8.44 1xkvA1 GLN 88 HA -0.11 0.04 0.43 -0.75 4.36 3.96 1xkvA1 GLN 88 HB2 -0.02 0.12 0.13 -0.04 2.15 2.35 1xkvA1 GLN 88 HB3 -0.01 -0.06 -0.00 -0.04 2.02 1.91 1xkvA1 GLN 88 HG2 0.07 0.12 0.03 -0.04 2.40 2.58 1xkvA1 GLN 88 HG3 0.03 -0.06 -0.01 -0.04 2.39 2.32 1xkvA1 GLN 88 HE21 0.18 0.04 -0.05 -0.04 6.97 7.09 1xkvA1 GLN 88 HE22 0.19 -0.02 -0.04 -0.04 7.69 7.77 1xkvA1 ARG 89 H -0.11 0.45 -0.22 -0.55 8.46 8.02 1xkvA1 ARG 89 HA 0.02 0.00 0.43 -0.75 4.34 4.03 1xkvA1 ARG 89 HB2 -0.05 0.16 0.18 -0.04 1.90 2.16 1xkvA1 ARG 89 HB3 0.23 -0.08 0.01 -0.04 1.80 1.92 1xkvA1 ARG 89 HG2 0.05 -0.07 0.04 -0.04 1.67 1.65 1xkvA1 ARG 89 HG3 -0.00 0.18 0.09 -0.04 1.67 1.89 1xkvA1 ARG 89 HD2 0.05 0.00 -0.04 -0.04 3.22 3.19 1xkvA1 ARG 89 HD3 0.12 -0.05 -0.01 -0.04 3.22 3.24 1xkvA1 VAL 90 H -0.39 0.53 -0.21 -0.55 8.24 7.62 1xkvA1 VAL 90 HA -0.51 0.01 0.50 -0.75 4.13 3.39 1xkvA1 VAL 90 HB -0.52 0.12 0.10 -0.04 2.12 1.79 1xkvA1 VAL 90 HG13 -0.32 -0.02 -0.15 -0.04 0.97 0.43 1xkvA1 VAL 90 HG23 -1.14 0.04 -0.07 -0.04 0.95 -0.26 1xkvA1 VAL 91 H -0.42 0.69 0.02 -0.55 8.24 7.98 1xkvA1 VAL 91 HA -0.20 -0.02 0.36 -0.75 4.13 3.52 1xkvA1 VAL 91 HB -0.20 -0.01 -0.25 -0.04 2.12 1.62 1xkvA1 VAL 91 HG13 -0.72 0.06 -0.03 -0.04 0.97 0.24 1xkvA1 VAL 91 HG23 -0.23 0.07 0.05 -0.04 0.95 0.80 1xkvA1 GLN 92 H -0.07 0.40 -0.41 -0.55 8.47 7.85 1xkvA1 GLN 92 HA 0.01 0.05 0.51 -0.75 4.36 4.19 1xkvA1 GLN 92 HB2 0.04 0.11 0.12 -0.04 2.15 2.39 1xkvA1 GLN 92 HB3 0.04 -0.07 0.01 -0.04 2.02 1.96 1xkvA1 GLN 92 HG2 0.03 -0.06 0.03 -0.04 2.40 2.36 1xkvA1 GLN 92 HG3 -0.01 0.24 0.10 -0.04 2.39 2.68 1xkvA1 GLN 92 HE21 0.01 -0.07 -0.05 -0.04 6.97 6.82 1xkvA1 GLN 92 HE22 0.02 -0.00 -0.03 -0.04 7.69 7.64 1xkvA1 TYR 93 H 0.16 0.39 -0.17 -0.55 8.29 8.11 1xkvA1 TYR 93 HA 0.05 0.02 0.42 -0.75 4.56 4.29 1xkvA1 TYR 93 HB2 0.23 0.00 0.14 -0.04 3.06 3.39 1xkvA1 TYR 93 HB3 0.11 0.14 0.25 -0.04 2.98 3.44 1xkvA1 TYR 93 HD2 0.07 0.04 -0.05 -0.04 7.15 7.17 1xkvA1 TYR 93 HE2 0.07 -0.05 -0.07 -0.04 6.85 6.77 1xkvA1 LEU 94 H 0.07 0.58 -0.15 -0.55 8.37 8.33 1xkvA1 LEU 94 HA -0.19 0.03 0.38 -0.75 4.35 3.81 1xkvA1 LEU 94 HB2 -0.05 0.07 0.03 -0.04 1.64 1.64 1xkvA1 LEU 94 HB3 -0.04 -0.03 -0.10 -0.04 1.64 1.43 1xkvA1 LEU 94 HG 0.14 0.12 -0.03 -0.04 1.64 1.83 1xkvA1 LEU 94 HD13 -0.05 -0.02 -0.21 -0.04 0.93 0.60 1xkvA1 LEU 94 HD23 0.10 -0.02 -0.05 -0.04 0.89 0.88 1xkvA1 SER 95 H -0.05 0.40 -0.41 -0.55 8.46 7.85 1xkvA1 SER 95 HA -0.05 -0.05 0.25 -0.75 4.49 3.88 1xkvA1 SER 95 HB2 -0.00 0.19 0.11 -0.04 3.95 4.21 1xkvA1 SER 95 HB3 0.02 0.19 -0.00 -0.04 3.93 4.10 1xkvA1 GLU 96 H -0.12 0.32 -0.66 -0.55 8.60 7.60 1xkvA1 GLU 96 HA -0.06 0.07 0.64 -0.75 4.29 4.19 1xkvA1 GLU 96 HB2 -0.08 0.13 0.11 -0.04 2.09 2.21 1xkvA1 GLU 96 HB3 -0.13 -0.02 0.06 -0.04 1.99 1.86 1xkvA1 GLU 96 HG2 -0.03 -0.06 0.05 -0.04 2.34 2.26 1xkvA1 GLU 96 HG3 -0.04 -0.05 0.13 -0.04 2.34 2.33 1xkvA1 ARG 97 H -0.12 0.55 -0.30 -0.55 8.46 8.04 1xkvA1 ARG 97 HA -0.07 0.07 0.78 -0.75 4.34 4.37 1xkvA1 ARG 97 HB2 -0.06 -0.10 0.18 -0.04 1.90 1.87 1xkvA1 ARG 97 HB3 -0.17 0.02 -0.16 -0.04 1.80 1.45 1xkvA1 ARG 97 HG2 -0.17 0.15 0.03 -0.04 1.67 1.64 1xkvA1 ARG 97 HG3 -0.05 0.20 -0.07 -0.04 1.67 1.71 1xkvA1 ARG 97 HD2 -0.21 -0.11 -0.03 -0.04 3.22 2.83 1xkvA1 ARG 97 HD3 -0.16 -0.05 -0.01 -0.04 3.22 2.96 1xkvA1 ASP 98 H 0.00 0.06 0.19 -0.55 8.40 8.10 1xkvA1 ASP 98 HA -0.07 0.15 0.54 -0.75 4.63 4.49 1xkvA1 ASP 98 HB2 0.15 0.01 0.14 -0.04 2.71 2.97 1xkvA1 ASP 98 HB3 0.14 0.01 -0.02 -0.04 2.70 2.79 1xkvA1 LEU 99 H -0.19 0.52 0.40 -0.55 8.37 8.55 1xkvA1 LEU 99 HA 0.03 0.26 1.03 -0.75 4.35 4.92 1xkvA1 LEU 99 HB2 -0.16 -0.07 0.10 -0.04 1.64 1.47 1xkvA1 LEU 99 HB3 -0.12 -0.04 -0.04 -0.04 1.64 1.41 1xkvA1 LEU 99 HG -0.08 0.29 -0.21 -0.04 1.64 1.60 1xkvA1 LEU 99 HD13 -0.08 -0.04 -0.19 -0.04 0.93 0.58 1xkvA1 LEU 99 HD23 -0.02 0.03 -0.12 -0.04 0.89 0.74 1xkvA1 TYR 100 H 0.17 0.82 0.36 -0.55 8.29 9.09 1xkvA1 TYR 100 HA 0.04 0.19 1.06 -0.75 4.56 5.10 1xkvA1 TYR 100 HB2 0.02 -0.02 -0.02 -0.04 3.06 2.99 1xkvA1 TYR 100 HB3 0.01 0.00 -0.03 -0.04 2.98 2.92 1xkvA1 TYR 100 HD2 0.05 0.07 -0.22 -0.04 7.15 7.00 1xkvA1 TYR 100 HE2 -0.13 0.06 -0.15 -0.04 6.85 6.60 1xkvA1 VAL 101 H -0.16 0.72 0.39 -0.55 8.24 8.64 1xkvA1 VAL 101 HA -0.21 0.45 1.23 -0.75 4.13 4.85 1xkvA1 VAL 101 HB -1.10 -0.10 0.05 -0.04 2.12 0.92 1xkvA1 VAL 101 HG13 -0.65 0.00 -0.16 -0.04 0.97 0.12 1xkvA1 VAL 101 HG23 -0.81 -0.00 -0.27 -0.04 0.95 -0.17 1xkvA1 GLN 102 H -0.12 0.61 0.32 -0.55 8.47 8.73 1xkvA1 GLN 102 HA -0.05 0.05 0.95 -0.75 4.36 4.57 1xkvA1 GLN 102 HB2 -0.02 -0.04 0.11 -0.04 2.15 2.16 1xkvA1 GLN 102 HB3 -0.02 0.09 -0.10 -0.04 2.02 1.95 1xkvA1 GLN 102 HG2 0.01 -0.09 -0.42 -0.04 2.40 1.86 1xkvA1 GLN 102 HG3 0.00 0.11 -0.07 -0.04 2.39 2.39 1xkvA1 GLN 102 HE21 0.04 0.38 -0.15 -0.04 6.97 7.20 1xkvA1 GLN 102 HE22 0.05 -0.12 -0.13 -0.04 7.69 7.46 1xkvA1 ASP 103 H -0.15 0.15 0.15 -0.55 8.40 7.99 1xkvA1 ASP 103 HA -0.54 0.13 0.81 -0.75 4.63 4.28 1xkvA1 ASP 103 HB2 -0.54 -0.03 0.18 -0.04 2.71 2.28 1xkvA1 ASP 103 HB3 -2.52 0.07 -0.00 -0.04 2.70 0.21 1xkvA1 LEU 104 H -0.12 0.71 0.34 -0.55 8.37 8.75 1xkvA1 LEU 104 HA 0.01 0.21 0.90 -0.75 4.35 4.71 1xkvA1 LEU 104 HB2 -0.02 0.02 -0.08 -0.04 1.64 1.52 1xkvA1 LEU 104 HB3 0.14 -0.04 0.01 -0.04 1.64 1.70 1xkvA1 LEU 104 HG -0.03 -0.19 -0.93 -0.04 1.64 0.45 1xkvA1 LEU 104 HD13 0.13 0.01 -0.32 -0.04 0.93 0.72 1xkvA1 LEU 104 HD23 0.07 0.02 -0.22 -0.04 0.89 0.72 1xkvA1 TYR 105 H 0.27 0.44 0.29 -0.55 8.29 8.74 1xkvA1 TYR 105 HA 0.10 0.31 1.10 -0.75 4.56 5.31 1xkvA1 TYR 105 HB2 0.35 0.05 -0.04 -0.04 3.06 3.38 1xkvA1 TYR 105 HB3 0.15 0.09 -0.17 -0.04 2.98 3.00 1xkvA1 TYR 105 HD2 0.12 0.03 -0.41 -0.04 7.15 6.86 1xkvA1 TYR 105 HE2 -0.01 -0.02 -0.13 -0.04 6.85 6.64 1xkvA1 ALA 106 H 0.16 0.57 0.32 -0.55 8.40 8.90 1xkvA1 ALA 106 HA 0.23 0.25 0.92 -0.75 4.34 4.98 1xkvA1 ALA 106 HB3 -0.06 -0.03 0.07 -0.04 1.41 1.35 1xkvA1 GLY 107 H 0.31 0.44 0.06 -0.55 8.43 8.70 1xkvA1 GLY 107 HA2 0.62 -0.01 0.35 -0.51 4.01 4.46 1xkvA1 GLY 107 HA3 0.27 0.17 0.76 -0.51 4.01 4.69 1xkvA1 ALA 108 H 0.50 0.58 0.16 -0.55 8.40 9.09 1xkvA1 ALA 108 HA 0.23 0.08 0.38 -0.75 4.34 4.28 1xkvA1 ALA 108 HB3 0.17 0.08 0.15 -0.04 1.41 1.78 1xkvA1 ASP 109 H -0.15 0.05 -0.28 -0.55 8.40 7.47 1xkvA1 ASP 109 HA 0.02 0.12 0.59 -0.75 4.63 4.61 1xkvA1 ASP 109 HB2 -0.27 0.06 -0.03 -0.04 2.71 2.43 1xkvA1 ASP 109 HB3 -0.77 -0.02 0.04 -0.04 2.70 1.91 1xkvA1 ARG 110 H 0.13 0.26 0.14 -0.55 8.46 8.44 1xkvA1 ARG 110 HA -0.23 0.12 0.23 -0.75 4.34 3.71 1xkvA1 ARG 110 HB2 0.24 0.08 0.12 -0.04 1.90 2.30 1xkvA1 ARG 110 HB3 -0.00 -0.07 0.06 -0.04 1.80 1.74 1xkvA1 ARG 110 HG2 -0.18 0.01 -0.20 -0.04 1.67 1.26 1xkvA1 ARG 110 HG3 -0.32 0.04 0.03 -0.04 1.67 1.37 1xkvA1 ARG 110 HD2 0.03 -0.02 0.00 -0.04 3.22 3.19 1xkvA1 ARG 110 HD3 -0.06 -0.04 -0.05 -0.04 3.22 3.03 1xkvA1 ARG 111 H -0.17 -0.01 -0.44 -0.55 8.46 7.28 1xkvA1 ARG 111 HA -0.26 0.10 0.42 -0.75 4.34 3.84 1xkvA1 ARG 111 HB2 -0.26 -0.04 0.03 -0.04 1.90 1.59 1xkvA1 ARG 111 HB3 -0.56 -0.05 -0.03 -0.04 1.80 1.11 1xkvA1 ARG 111 HG2 -1.15 0.08 -0.22 -0.04 1.67 0.34 1xkvA1 ARG 111 HG3 -0.37 0.00 0.05 -0.04 1.67 1.31 1xkvA1 ARG 111 HD2 -0.19 -0.03 -0.02 -0.04 3.22 2.93 1xkvA1 ARG 111 HD3 -0.42 -0.05 -0.06 -0.04 3.22 2.65 1xkvA1 TYR 112 H -0.21 0.45 -0.21 -0.55 8.29 7.78 1xkvA1 TYR 112 HA -0.05 0.26 0.96 -0.75 4.56 4.97 1xkvA1 TYR 112 HB2 -0.39 -0.05 -0.07 -0.04 3.06 2.52 1xkvA1 TYR 112 HB3 0.05 0.00 0.04 -0.04 2.98 3.03 1xkvA1 TYR 112 HD2 -0.20 0.02 -0.07 -0.04 7.15 6.86 1xkvA1 TYR 112 HE2 0.05 0.06 -0.05 -0.04 6.85 6.87 1xkvA1 ARG 113 H -0.14 0.15 -0.21 -0.55 8.46 7.71 1xkvA1 ARG 113 HA 0.05 0.12 0.38 -0.75 4.34 4.13 1xkvA1 ARG 113 HB2 -0.18 -0.06 -0.12 -0.04 1.90 1.50 1xkvA1 ARG 113 HB3 -0.24 0.06 -0.15 -0.04 1.80 1.43 1xkvA1 ARG 113 HG2 -0.35 0.30 0.01 -0.04 1.67 1.58 1xkvA1 ARG 113 HG3 -0.27 -0.07 -0.24 -0.04 1.67 1.04 1xkvA1 ARG 113 HD2 -2.03 -0.04 -0.15 -0.04 3.22 0.95 1xkvA1 ARG 113 HD3 -1.54 -0.05 -0.06 -0.04 3.22 1.53 1xkvA1 LEU 114 H 0.11 0.54 0.34 -0.55 8.37 8.81 1xkvA1 LEU 114 HA 0.06 0.17 0.90 -0.75 4.35 4.72 1xkvA1 LEU 114 HB2 0.03 0.09 0.02 -0.04 1.64 1.74 1xkvA1 LEU 114 HB3 0.01 -0.04 0.19 -0.04 1.64 1.75 1xkvA1 LEU 114 HG 0.04 -0.02 -0.50 -0.04 1.64 1.12 1xkvA1 LEU 114 HD13 0.12 -0.00 -0.03 -0.04 0.93 0.98 1xkvA1 LEU 114 HD23 -0.05 -0.02 -0.14 -0.04 0.89 0.64 1xkvA1 ALA 115 H 0.01 0.21 0.15 -0.55 8.40 8.23 1xkvA1 ALA 115 HA -0.32 0.23 0.73 -0.75 4.34 4.22 1xkvA1 ALA 115 HB3 -0.61 0.00 0.06 -0.04 1.41 0.82 1xkvA1 VAL 116 H 0.02 0.88 0.37 -0.55 8.24 8.96 1xkvA1 VAL 116 HA 0.07 0.30 1.16 -0.75 4.13 4.91 1xkvA1 VAL 116 HB -0.20 -0.05 -0.07 -0.04 2.12 1.76 1xkvA1 VAL 116 HG13 -0.12 -0.02 -0.30 -0.04 0.97 0.48 1xkvA1 VAL 116 HG23 -0.11 0.04 -0.29 -0.04 0.95 0.54 1xkvA1 ARG 117 H 0.11 0.59 0.38 -0.55 8.46 8.99 1xkvA1 ARG 117 HA -0.01 0.23 1.06 -0.75 4.34 4.87 1xkvA1 ARG 117 HB2 0.23 -0.00 0.03 -0.04 1.90 2.12 1xkvA1 ARG 117 HB3 0.11 0.02 0.20 -0.04 1.80 2.09 1xkvA1 ARG 117 HG2 -0.01 -0.04 -0.30 -0.04 1.67 1.28 1xkvA1 ARG 117 HG3 -0.06 0.00 -0.14 -0.04 1.67 1.43 1xkvA1 ARG 117 HD2 0.13 0.03 -0.06 -0.04 3.22 3.28 1xkvA1 ARG 117 HD3 0.01 -0.04 -0.12 -0.04 3.22 3.03 1xkvA1 VAL 118 H -0.06 0.66 0.36 -0.55 8.24 8.66 1xkvA1 VAL 118 HA -0.00 0.16 1.07 -0.75 4.13 4.61 1xkvA1 VAL 118 HB -0.02 -0.04 0.16 -0.04 2.12 2.18 1xkvA1 VAL 118 HG13 -0.02 -0.01 -0.19 -0.04 0.97 0.71 1xkvA1 VAL 118 HG23 -0.01 0.02 -0.14 -0.04 0.95 0.78 1xkvA1 VAL 119 H 0.01 0.87 0.43 -0.55 8.24 8.99 1xkvA1 VAL 119 HA -0.09 0.26 1.12 -0.75 4.13 4.67 1xkvA1 VAL 119 HB -0.01 -0.02 0.26 -0.04 2.12 2.31 1xkvA1 VAL 119 HG13 -0.08 -0.01 -0.11 -0.04 0.97 0.73 1xkvA1 VAL 119 HG23 -0.09 -0.00 -0.16 -0.04 0.95 0.65 1xkvA1 THR 120 H 0.04 0.72 0.38 -0.55 8.28 8.87 1xkvA1 THR 120 HA 0.10 0.44 1.05 -0.75 4.39 5.22 1xkvA1 THR 120 HB 0.10 0.03 -0.12 -0.04 4.32 4.29 1xkvA1 THR 120 HG23 0.06 0.00 -0.16 -0.04 1.22 1.08 1xkvA1 GLU 121 H 0.11 0.27 0.30 -0.55 8.60 8.73 1xkvA1 GLU 121 HA 0.20 0.32 0.82 -0.75 4.29 4.87 1xkvA1 GLU 121 HB2 0.15 0.05 0.15 -0.04 2.09 2.40 1xkvA1 GLU 121 HB3 0.13 0.06 0.13 -0.04 1.99 2.26 1xkvA1 GLU 121 HG2 0.10 0.06 0.23 -0.04 2.34 2.70 1xkvA1 GLU 121 HG3 0.26 -0.01 -0.13 -0.04 2.34 2.42 1xkvA1 SER 122 H 0.12 0.02 -0.06 -0.55 8.46 7.99 1xkvA1 SER 122 HA 0.12 0.35 0.92 -0.75 4.49 5.13 1xkvA1 SER 122 HB2 0.13 0.08 -0.00 -0.04 3.95 4.11 1xkvA1 SER 122 HB3 0.02 -0.04 0.11 -0.04 3.93 3.98 1xkvA1 PRO 123 HA -0.82 0.08 0.33 -0.51 4.44 3.52 1xkvA1 PRO 123 HB2 -0.06 0.03 0.01 -0.04 2.28 2.22 1xkvA1 PRO 123 HB3 -0.37 0.05 0.04 -0.04 2.02 1.69 1xkvA1 PRO 123 HG2 0.00 0.12 -0.11 -0.04 2.03 2.00 1xkvA1 PRO 123 HG3 -0.60 0.07 -0.03 -0.04 2.03 1.43 1xkvA1 PRO 123 HD2 0.07 0.08 0.18 -0.04 3.68 3.98 1xkvA1 PRO 123 HD3 0.03 0.41 0.28 -0.04 3.65 4.33 1xkvA1 TRP 124 H 0.18 0.20 -0.13 -0.55 7.97 7.68 1xkvA1 TRP 124 HA -0.10 0.12 0.39 -0.75 4.62 4.27 1xkvA1 TRP 124 HB2 -0.11 0.04 -0.02 -0.04 3.23 3.10 1xkvA1 TRP 124 HB3 -0.08 0.05 -0.01 -0.04 3.23 3.16 1xkvA1 TRP 124 HD1 0.01 0.04 -0.00 -0.04 7.22 7.22 1xkvA1 TRP 124 HE1 0.02 0.08 -0.00 -0.04 10.20 10.26 1xkvA1 TRP 124 HE3 -0.21 -0.04 -0.27 -0.04 7.59 7.03 1xkvA1 TRP 124 HZ2 -0.09 0.07 -0.10 -0.04 7.44 7.27 1xkvA1 TRP 124 HZ3 -0.39 -0.04 -0.09 -0.04 7.13 6.57 1xkvA1 TRP 124 HH2 -0.26 -0.10 -0.03 -0.04 7.19 6.75 1xkvA1 HIS 125 H -0.48 0.14 -0.38 -0.55 8.41 7.14 1xkvA1 HIS 125 HA -0.58 0.07 0.43 -0.75 4.63 3.79 1xkvA1 HIS 125 HB2 -0.36 0.08 0.04 -0.04 3.26 2.98 1xkvA1 HIS 125 HB3 -0.54 0.02 -0.03 -0.04 3.20 2.60 1xkvA1 HIS 125 HD2 -0.76 -0.05 -0.09 -0.04 6.97 6.02 1xkvA1 HIS 125 HE1 -0.35 0.04 -0.01 -0.04 7.75 7.39 1xkvA1 ALA 126 H -0.10 0.36 -0.33 -0.55 8.40 7.78 1xkvA1 ALA 126 HA -0.01 0.05 0.35 -0.75 4.34 3.97 1xkvA1 ALA 126 HB3 -0.03 0.06 -0.04 -0.04 1.41 1.36 1xkvA1 LEU 127 H 0.00 0.37 -0.25 -0.55 8.37 7.94 1xkvA1 LEU 127 HA -0.01 0.04 0.34 -0.75 4.35 3.96 1xkvA1 LEU 127 HB2 0.00 -0.04 0.02 -0.04 1.64 1.59 1xkvA1 LEU 127 HB3 0.11 0.12 0.11 -0.04 1.64 1.93 1xkvA1 LEU 127 HG 0.01 0.06 -0.23 -0.04 1.64 1.44 1xkvA1 LEU 127 HD13 -0.04 -0.02 0.04 -0.04 0.93 0.87 1xkvA1 LEU 127 HD23 -0.06 0.00 -0.08 -0.04 0.89 0.71 1xkvA1 PHE 128 H 0.17 0.49 -0.25 -0.55 8.34 8.20 1xkvA1 PHE 128 HA -0.05 0.04 0.34 -0.75 4.62 4.20 1xkvA1 PHE 128 HB2 0.09 0.00 0.07 -0.04 3.15 3.27 1xkvA1 PHE 128 HB3 -0.17 0.13 0.15 -0.04 3.06 3.12 1xkvA1 PHE 128 HD2 -0.13 0.05 -0.09 -0.04 7.28 7.07 1xkvA1 PHE 128 HE2 -0.43 -0.03 -0.11 -0.04 7.38 6.77 1xkvA1 PHE 128 HZ -0.84 -0.02 -0.18 -0.04 7.32 6.23 1xkvA1 ALA 129 H 0.03 0.52 -0.26 -0.55 8.40 8.14 1xkvA1 ALA 129 HA -0.24 -0.03 0.29 -0.75 4.34 3.61 1xkvA1 ALA 129 HB3 0.09 0.03 0.01 -0.04 1.41 1.50 1xkvA1 ARG 130 H -0.05 0.49 -0.30 -0.55 8.46 8.05 1xkvA1 ARG 130 HA 0.00 -0.00 0.28 -0.75 4.34 3.87 1xkvA1 ARG 130 HB2 -0.01 0.05 0.05 -0.04 1.90 1.95 1xkvA1 ARG 130 HB3 -0.03 0.08 0.08 -0.04 1.80 1.88 1xkvA1 ARG 130 HG2 -0.00 0.00 -0.09 -0.04 1.67 1.54 1xkvA1 ARG 130 HG3 0.02 -0.02 -0.00 -0.04 1.67 1.62 1xkvA1 ARG 130 HD2 0.01 0.14 -0.05 -0.04 3.22 3.28 1xkvA1 ARG 130 HD3 0.00 -0.08 -0.02 -0.04 3.22 3.08 1xkvA1 ASN 131 H -0.18 0.57 -0.22 -0.55 8.53 8.15 1xkvA1 ASN 131 HA -0.14 0.01 0.42 -0.75 4.76 4.29 1xkvA1 ASN 131 HB2 -0.31 0.04 0.06 -0.04 2.88 2.64 1xkvA1 ASN 131 HB3 -0.24 -0.16 -0.33 -0.04 2.79 2.02 1xkvA1 ASN 131 HD21 -0.05 0.48 0.03 -0.04 7.03 7.45 1xkvA1 ASN 131 HD22 -0.04 -0.17 -0.23 -0.04 7.74 7.26 1xkvA1 MET 132 H -0.65 0.80 -0.06 -0.55 8.47 8.00 1xkvA1 MET 132 HA -0.58 -0.11 0.23 -0.75 4.52 3.31 1xkvA1 MET 132 HB2 -1.63 0.06 -0.01 -0.04 2.15 0.53 1xkvA1 MET 132 HB3 -1.43 0.03 0.00 -0.04 2.03 0.59 1xkvA1 MET 132 HG2 -1.00 -0.07 -0.13 -0.04 2.63 1.38 1xkvA1 MET 132 HG3 -1.07 -0.01 -0.15 -0.04 2.56 1.28 1xkvA1 MET 132 HE3 -0.32 -0.03 -0.26 -0.04 2.10 1.45 1xkvA1 PHE 133 H -0.29 0.59 -0.18 -0.55 8.34 7.91 1xkvA1 PHE 133 HA -0.03 0.00 1.01 -0.75 4.62 4.85 1xkvA1 PHE 133 HB2 -0.02 0.04 0.01 -0.04 3.15 3.14 1xkvA1 PHE 133 HB3 0.05 0.18 0.18 -0.04 3.06 3.43 1xkvA1 PHE 133 HD2 -0.04 0.11 -0.04 -0.04 7.28 7.27 1xkvA1 PHE 133 HE2 -0.05 -0.04 -0.14 -0.04 7.38 7.12 1xkvA1 PHE 133 HZ -0.04 0.00 -0.19 -0.04 7.32 7.06 1xkvA1 ILE 134 H 0.33 0.63 0.29 -0.55 8.25 8.95 1xkvA1 ILE 134 HA 0.13 0.19 1.08 -0.75 4.18 4.83 1xkvA1 ILE 134 HB 0.42 -0.00 -0.00 -0.04 1.89 2.26 1xkvA1 ILE 134 HG12 0.11 0.04 -0.34 -0.04 1.49 1.26 1xkvA1 ILE 134 HG13 0.23 -0.09 -0.30 -0.04 1.21 1.01 1xkvA1 ILE 134 HG23 0.07 0.04 -0.16 -0.04 0.93 0.85 1xkvA1 ILE 134 HD13 0.21 0.03 -0.42 -0.04 0.88 0.66 1xkvA1 LEU 135 H 0.11 0.19 0.18 -0.55 8.37 8.30 1xkvA1 LEU 135 HA 0.15 0.18 0.53 -0.75 4.35 4.45 1xkvA1 LEU 135 HB2 0.08 -0.03 0.15 -0.04 1.64 1.81 1xkvA1 LEU 135 HB3 0.10 -0.10 0.10 -0.04 1.64 1.70 1xkvA1 LEU 135 HG 0.06 0.16 0.10 -0.04 1.64 1.92 1xkvA1 LEU 135 HD13 0.05 -0.02 0.04 -0.04 0.93 0.96 1xkvA1 LEU 135 HD23 0.05 0.00 0.03 -0.04 0.89 0.93 1xkvA1 PRO 136 HA 0.67 0.12 0.36 -0.51 4.44 5.08 1xkvA1 PRO 136 HB2 0.21 -0.02 0.03 -0.04 2.28 2.46 1xkvA1 PRO 136 HB3 0.42 0.06 0.01 -0.04 2.02 2.47 1xkvA1 PRO 136 HG2 0.02 0.00 0.06 -0.04 2.03 2.07 1xkvA1 PRO 136 HG3 0.19 0.04 -0.07 -0.04 2.03 2.15 1xkvA1 PRO 136 HD2 0.11 0.01 0.27 -0.04 3.68 4.03 1xkvA1 PRO 136 HD3 0.12 0.27 0.39 -0.04 3.65 4.38 1xkvA1 ARG 137 H 0.16 0.08 -0.31 -0.55 8.46 7.83 1xkvA1 ARG 137 HA 0.12 0.19 0.31 -0.75 4.34 4.21 1xkvA1 ARG 137 HB2 0.07 -0.01 0.10 -0.04 1.90 2.01 1xkvA1 ARG 137 HB3 0.09 -0.01 0.07 -0.04 1.80 1.91 1xkvA1 ARG 137 HG2 0.08 -0.05 -0.07 -0.04 1.67 1.59 1xkvA1 ARG 137 HG3 0.05 0.04 -0.26 -0.04 1.67 1.46 1xkvA1 ARG 137 HD2 0.05 -0.01 -0.00 -0.04 3.22 3.21 1xkvA1 ARG 137 HD3 0.06 -0.01 0.01 -0.04 3.22 3.25 1xkvA1 ARG 138 H 0.10 0.53 -0.51 -0.55 8.46 8.03 1xkvA1 ARG 138 HA -0.06 0.04 0.52 -0.75 4.34 4.08 1xkvA1 ARG 138 HB2 -0.17 0.25 0.06 -0.04 1.90 2.00 1xkvA1 ARG 138 HB3 -0.40 0.04 0.00 -0.04 1.80 1.41 1xkvA1 ARG 138 HG2 -0.04 -0.07 0.01 -0.04 1.67 1.53 1xkvA1 ARG 138 HG3 -0.01 -0.08 0.07 -0.04 1.67 1.61 1xkvA1 ARG 138 HD2 -0.06 -0.02 0.05 -0.04 3.22 3.15 1xkvA1 ARG 138 HD3 -0.04 -0.01 0.07 -0.04 3.22 3.20 1xkvA1 PHE 139 H 0.21 0.44 -0.23 -0.55 8.34 8.21 1xkvA1 PHE 139 HA -0.02 0.13 0.70 -0.75 4.62 4.68 1xkvA1 PHE 139 HB2 -0.05 0.11 0.06 -0.04 3.15 3.24 1xkvA1 PHE 139 HB3 -0.08 -0.06 0.17 -0.04 3.06 3.05 1xkvA1 PHE 139 HD2 -0.06 -0.01 -0.00 -0.04 7.28 7.17 1xkvA1 PHE 139 HE2 -0.03 -0.00 -0.22 -0.04 7.38 7.09 1xkvA1 PHE 139 HZ -0.04 0.21 -0.15 -0.04 7.32 7.30 1xkvA1 GLY 140 H 0.06 0.23 -0.76 -0.55 8.43 7.41 1xkvA1 GLY 140 HA2 0.05 0.01 0.09 -0.51 4.01 3.64 1xkvA1 GLY 140 HA3 0.07 0.22 0.72 -0.51 4.01 4.51 1xkvA1 ALA 147 HA 0.07 -0.09 0.21 -0.75 4.34 3.77 1xkvA1 ALA 147 HB3 0.03 -0.01 -0.02 -0.04 1.41 1.36 1xkvA1 PHE 148 H 0.21 0.06 0.07 -0.55 8.34 8.12 1xkvA1 PHE 148 HA 0.04 0.14 0.61 -0.75 4.62 4.66 1xkvA1 PHE 148 HB2 0.04 0.01 0.02 -0.04 3.15 3.18 1xkvA1 PHE 148 HB3 0.04 -0.05 0.11 -0.04 3.06 3.12 1xkvA1 PHE 148 HD2 -0.02 0.01 -0.22 -0.04 7.28 7.02 1xkvA1 PHE 148 HE2 -0.52 0.02 -0.24 -0.04 7.38 6.59 1xkvA1 PHE 148 HZ -0.28 0.09 -0.12 -0.04 7.32 6.96 1xkvA1 VAL 149 H -0.37 0.23 0.09 -0.55 8.24 7.65 1xkvA1 VAL 149 HA -0.03 0.18 0.91 -0.75 4.13 4.44 1xkvA1 VAL 149 HB -0.12 -0.00 0.13 -0.04 2.12 2.09 1xkvA1 VAL 149 HG13 -0.05 0.01 -0.11 -0.04 0.97 0.78 1xkvA1 VAL 149 HG23 -0.02 0.01 -0.19 -0.04 0.95 0.71 1xkvA1 PRO 150 HA -0.12 -0.02 0.31 -0.51 4.44 4.11 1xkvA1 PRO 150 HB2 0.05 0.04 -0.02 -0.04 2.28 2.31 1xkvA1 PRO 150 HB3 0.13 0.02 0.00 -0.04 2.02 2.13 1xkvA1 PRO 150 HG2 0.21 0.01 0.01 -0.04 2.03 2.21 1xkvA1 PRO 150 HG3 0.49 -0.02 -0.06 -0.04 2.03 2.40 1xkvA1 PRO 150 HD2 0.07 0.09 0.16 -0.04 3.68 3.96 1xkvA1 PRO 150 HD3 0.20 0.34 0.02 -0.04 3.65 4.18 1xkvA1 GLY 151 H -0.02 0.76 0.44 -0.55 8.43 9.06 1xkvA1 GLY 151 HA2 0.00 0.16 0.89 -0.51 4.01 4.55 1xkvA1 GLY 151 HA3 0.04 -0.05 0.44 -0.51 4.01 3.93 1xkvA1 PHE 152 H 0.11 0.23 0.32 -0.55 8.34 8.45 1xkvA1 PHE 152 HA -0.00 0.22 0.61 -0.75 4.62 4.70 1xkvA1 PHE 152 HB2 -0.01 -0.01 -0.31 -0.04 3.15 2.77 1xkvA1 PHE 152 HB3 -0.03 -0.09 -0.16 -0.04 3.06 2.74 1xkvA1 PHE 152 HD2 0.00 0.06 -0.16 -0.04 7.28 7.14 1xkvA1 PHE 152 HE2 -0.01 0.03 -0.19 -0.04 7.38 7.16 1xkvA1 PHE 152 HZ -0.37 -0.11 -0.15 -0.04 7.32 6.65 1xkvA1 THR 153 H -0.03 0.66 0.30 -0.55 8.28 8.66 1xkvA1 THR 153 HA 0.09 0.20 1.24 -0.75 4.39 5.17 1xkvA1 THR 153 HB 0.02 0.04 0.13 -0.04 4.32 4.47 1xkvA1 THR 153 HG23 0.06 -0.01 -0.15 -0.04 1.22 1.07 1xkvA1 VAL 154 H 0.06 0.71 0.39 -0.55 8.24 8.85 1xkvA1 VAL 154 HA 0.11 0.20 1.07 -0.75 4.13 4.76 1xkvA1 VAL 154 HB 0.02 -0.08 0.18 -0.04 2.12 2.20 1xkvA1 VAL 154 HG13 0.05 -0.01 -0.19 -0.04 0.97 0.78 1xkvA1 VAL 154 HG23 0.03 0.01 -0.16 -0.04 0.95 0.78 1xkvA1 VAL 155 H 0.12 0.73 0.36 -0.55 8.24 8.91 1xkvA1 VAL 155 HA 0.05 0.14 0.92 -0.75 4.13 4.49 1xkvA1 VAL 155 HB 0.15 -0.04 0.25 -0.04 2.12 2.43 1xkvA1 VAL 155 HG13 -0.08 -0.01 -0.11 -0.04 0.97 0.73 1xkvA1 VAL 155 HG23 0.18 0.01 -0.09 -0.04 0.95 1.02 1xkvA1 HIS 156 H 0.10 0.96 0.37 -0.55 8.41 9.29 1xkvA1 HIS 156 HA -0.05 0.17 1.00 -0.75 4.63 4.99 1xkvA1 HIS 156 HB2 -0.04 -0.01 -0.09 -0.04 3.26 3.08 1xkvA1 HIS 156 HB3 -0.07 -0.01 0.21 -0.04 3.20 3.30 1xkvA1 HIS 156 HD2 -0.11 0.01 -0.08 -0.04 6.97 6.74 1xkvA1 HIS 156 HE1 -1.70 -0.05 -0.04 -0.04 7.75 5.91 1xkvA1 ALA 157 H -0.24 0.84 0.31 -0.55 8.40 8.77 1xkvA1 ALA 157 HA -0.05 0.07 0.92 -0.75 4.34 4.52 1xkvA1 ALA 157 HB3 -0.02 0.02 0.09 -0.04 1.41 1.46 1xkvA1 PRO 158 HA -0.30 -0.00 0.32 -0.51 4.44 3.95 1xkvA1 PRO 158 HB2 -0.49 0.03 -0.21 -0.04 2.28 1.57 1xkvA1 PRO 158 HB3 -0.62 0.18 -0.01 -0.04 2.02 1.53 1xkvA1 PRO 158 HG2 -0.41 0.02 0.01 -0.04 2.03 1.60 1xkvA1 PRO 158 HG3 -0.63 0.00 0.01 -0.04 2.03 1.37 1xkvA1 PRO 158 HD2 -0.28 0.09 0.10 -0.04 3.68 3.55 1xkvA1 PRO 158 HD3 -1.49 0.12 -0.11 -0.04 3.65 2.13 1xkvA1 TYR 159 H 0.06 0.07 -0.25 -0.55 8.29 7.62 1xkvA1 TYR 159 HA 0.02 0.17 0.54 -0.75 4.56 4.54 1xkvA1 TYR 159 HB2 0.20 -0.01 -0.01 -0.04 3.06 3.20 1xkvA1 TYR 159 HB3 0.10 0.03 0.04 -0.04 2.98 3.12 1xkvA1 TYR 159 HD2 0.08 -0.01 -0.02 -0.04 7.15 7.16 1xkvA1 TYR 159 HE2 0.10 -0.00 -0.04 -0.04 6.85 6.87 1xkvA1 PHE 160 H 0.04 0.20 -0.28 -0.55 8.34 7.75 1xkvA1 PHE 160 HA -0.48 0.05 0.52 -0.75 4.62 3.96 1xkvA1 PHE 160 HB2 -0.75 -0.04 0.08 -0.04 3.15 2.40 1xkvA1 PHE 160 HB3 -0.26 0.09 0.19 -0.04 3.06 3.03 1xkvA1 PHE 160 HD2 -0.49 -0.04 -0.32 -0.04 7.28 6.39 1xkvA1 PHE 160 HE2 -0.13 0.01 -0.23 -0.04 7.38 6.98 1xkvA1 PHE 160 HZ -0.13 -0.04 -0.11 -0.04 7.32 7.01 1xkvA1 GLN 161 H -0.62 0.14 0.18 -0.55 8.47 7.63 1xkvA1 GLN 161 HA -0.05 0.20 0.86 -0.75 4.36 4.62 1xkvA1 GLN 161 HB2 -0.23 -0.06 0.14 -0.04 2.15 1.96 1xkvA1 GLN 161 HB3 -0.08 0.02 0.03 -0.04 2.02 1.95 1xkvA1 GLN 161 HG2 -0.10 0.15 0.01 -0.04 2.40 2.42 1xkvA1 GLN 161 HG3 -0.06 -0.05 0.04 -0.04 2.39 2.28 1xkvA1 GLN 161 HE21 0.07 -0.02 0.04 -0.04 6.97 7.02 1xkvA1 GLN 161 HE22 0.01 -0.05 0.03 -0.04 7.69 7.65 1xkvA1 ALA 162 H 0.05 0.59 0.25 -0.55 8.40 8.75 1xkvA1 ALA 162 HA 0.13 0.03 0.48 -0.75 4.34 4.23 1xkvA1 ALA 162 HB3 0.07 0.01 -0.09 -0.04 1.41 1.35 1xkvA1 VAL 163 H 0.01 0.16 0.06 -0.55 8.24 7.92 1xkvA1 VAL 163 HA -0.01 0.27 0.83 -0.75 4.13 4.47 1xkvA1 VAL 163 HB -0.02 -0.07 0.16 -0.04 2.12 2.15 1xkvA1 VAL 163 HG13 -0.01 -0.05 -0.07 -0.04 0.97 0.80 1xkvA1 VAL 163 HG23 -0.08 0.06 -0.12 -0.04 0.95 0.77 1xkvA1 PRO 164 HA 0.04 -0.02 0.31 -0.51 4.44 4.26 1xkvA1 PRO 164 HB2 0.03 -0.08 0.03 -0.04 2.28 2.21 1xkvA1 PRO 164 HB3 0.05 0.28 -0.06 -0.04 2.02 2.26 1xkvA1 PRO 164 HG2 0.05 0.06 -0.12 -0.04 2.03 1.98 1xkvA1 PRO 164 HG3 0.06 0.05 -0.51 -0.04 2.03 1.58 1xkvA1 PRO 164 HD2 0.02 0.06 0.08 -0.04 3.68 3.80 1xkvA1 PRO 164 HD3 0.03 0.36 -0.18 -0.04 3.65 3.81 1xkvA1 GLU 165 H 0.01 0.12 -0.17 -0.55 8.60 8.01 1xkvA1 GLU 165 HA 0.01 0.11 0.35 -0.75 4.29 4.01 1xkvA1 GLU 165 HB2 0.01 -0.00 0.07 -0.04 2.09 2.12 1xkvA1 GLU 165 HB3 -0.00 -0.01 -0.02 -0.04 1.99 1.91 1xkvA1 GLU 165 HG2 -0.00 0.04 -0.04 -0.04 2.34 2.30 1xkvA1 GLU 165 HG3 0.00 0.01 0.05 -0.04 2.34 2.36 1xkvA1 ARG 166 H -0.00 0.15 -0.34 -0.55 8.46 7.71 1xkvA1 ARG 166 HA -0.01 0.18 0.80 -0.75 4.34 4.56 1xkvA1 ARG 166 HB2 -0.01 -0.05 0.00 -0.04 1.90 1.80 1xkvA1 ARG 166 HB3 -0.01 -0.01 0.10 -0.04 1.80 1.84 1xkvA1 ARG 166 HG2 -0.01 0.04 -0.20 -0.04 1.67 1.46 1xkvA1 ARG 166 HG3 -0.01 -0.01 0.03 -0.04 1.67 1.63 1xkvA1 ARG 166 HD2 -0.00 0.01 -0.03 -0.04 3.22 3.15 1xkvA1 ARG 166 HD3 -0.02 -0.03 -0.01 -0.04 3.22 3.12 1xkvA1 ASP 167 H 0.00 0.70 0.15 -0.55 8.40 8.70 1xkvA1 ASP 167 HA -0.02 0.19 0.78 -0.75 4.63 4.83 1xkvA1 ASP 167 HB2 -0.01 -0.06 -0.11 -0.04 2.71 2.49 1xkvA1 ASP 167 HB3 -0.07 0.02 0.00 -0.04 2.70 2.61 1xkvA1 GLY 168 H 0.01 0.53 0.03 -0.55 8.43 8.46 1xkvA1 GLY 168 HA2 0.01 0.07 0.30 -0.51 4.01 3.88 1xkvA1 GLY 168 HA3 -0.04 0.03 0.52 -0.51 4.01 4.01 1xkvA1 THR 169 H 0.05 -0.07 -0.19 -0.55 8.28 7.53 1xkvA1 THR 169 HA 0.10 0.19 0.60 -0.75 4.39 4.52 1xkvA1 THR 169 HB 0.13 0.01 0.07 -0.04 4.32 4.49 1xkvA1 THR 169 HG23 -0.23 0.00 -0.22 -0.04 1.22 0.73 1xkvA1 ARG 170 H 0.25 0.18 0.15 -0.55 8.46 8.48 1xkvA1 ARG 170 HA 0.15 0.12 0.61 -0.75 4.34 4.46 1xkvA1 ARG 170 HB2 0.32 0.07 0.11 -0.04 1.90 2.36 1xkvA1 ARG 170 HB3 0.23 0.01 0.08 -0.04 1.80 2.07 1xkvA1 ARG 170 HG2 0.11 -0.06 -0.10 -0.04 1.67 1.58 1xkvA1 ARG 170 HG3 0.12 -0.02 0.06 -0.04 1.67 1.79 1xkvA1 ARG 170 HD2 0.07 -0.06 -0.00 -0.04 3.22 3.18 1xkvA1 ARG 170 HD3 0.10 0.26 0.04 -0.04 3.22 3.57 1xkvA1 SER 171 H 0.15 0.22 0.03 -0.55 8.46 8.30 1xkvA1 SER 171 HA 0.08 0.15 0.53 -0.75 4.49 4.50 1xkvA1 SER 171 HB2 0.10 -0.11 0.21 -0.04 3.95 4.11 1xkvA1 SER 171 HB3 0.10 0.12 -0.15 -0.04 3.93 3.95 1xkvA1 GLU 172 H 0.09 0.12 0.16 -0.55 8.60 8.43 1xkvA1 GLU 172 HA 0.04 0.40 0.54 -0.75 4.29 4.53 1xkvA1 GLU 172 HB2 0.06 0.03 0.10 -0.04 2.09 2.24 1xkvA1 GLU 172 HB3 0.04 0.06 0.16 -0.04 1.99 2.21 1xkvA1 GLU 172 HG2 0.10 -0.03 0.16 -0.04 2.34 2.53 1xkvA1 GLU 172 HG3 0.16 -0.07 0.13 -0.04 2.34 2.53 1xkvA1 VAL 173 H 0.04 -0.06 -0.21 -0.55 8.24 7.46 1xkvA1 VAL 173 HA -0.04 0.31 0.79 -0.75 4.13 4.43 1xkvA1 VAL 173 HB -0.10 -0.08 0.02 -0.04 2.12 1.91 1xkvA1 VAL 173 HG13 -0.16 0.02 -0.12 -0.04 0.97 0.67 1xkvA1 VAL 173 HG23 -0.71 -0.01 -0.14 -0.04 0.95 0.05 1xkvA1 PHE 174 H 0.06 0.53 0.29 -0.55 8.34 8.67 1xkvA1 PHE 174 HA 0.04 0.22 0.64 -0.75 4.62 4.77 1xkvA1 PHE 174 HB2 -0.06 0.08 -0.21 -0.04 3.15 2.92 1xkvA1 PHE 174 HB3 -0.06 -0.07 -0.05 -0.04 3.06 2.84 1xkvA1 PHE 174 HD2 -0.23 -0.03 -0.18 -0.04 7.28 6.79 1xkvA1 PHE 174 HE2 -1.08 -0.02 -0.13 -0.04 7.38 6.11 1xkvA1 PHE 174 HZ -0.31 -0.07 -0.16 -0.04 7.32 6.73 1xkvA1 VAL 175 H -0.52 0.70 0.28 -0.55 8.24 8.14 1xkvA1 VAL 175 HA -0.14 0.31 1.09 -0.75 4.13 4.64 1xkvA1 VAL 175 HB -0.15 0.01 0.19 -0.04 2.12 2.14 1xkvA1 VAL 175 HG13 -0.04 -0.00 -0.08 -0.04 0.97 0.81 1xkvA1 VAL 175 HG23 -0.04 -0.05 -0.15 -0.04 0.95 0.67 1xkvA1 GLY 176 H -0.10 0.62 0.33 -0.55 8.43 8.74 1xkvA1 GLY 176 HA2 -0.18 0.42 1.19 -0.51 4.01 4.93 1xkvA1 GLY 176 HA3 -0.02 -0.07 0.26 -0.51 4.01 3.67 1xkvA1 ILE 177 H -0.06 0.60 0.42 -0.55 8.25 8.65 1xkvA1 ILE 177 HA -0.12 0.33 1.25 -0.75 4.18 4.88 1xkvA1 ILE 177 HB -0.28 -0.01 0.21 -0.04 1.89 1.77 1xkvA1 ILE 177 HG12 -0.12 0.01 -0.09 -0.04 1.49 1.25 1xkvA1 ILE 177 HG13 -0.09 -0.02 -0.19 -0.04 1.21 0.87 1xkvA1 ILE 177 HG23 -0.88 -0.01 -0.15 -0.04 0.93 -0.15 1xkvA1 ILE 177 HD13 -0.09 0.01 -0.05 -0.04 0.88 0.71 1xkvA1 SER 178 H -0.24 0.82 0.29 -0.55 8.46 8.78 1xkvA1 SER 178 HA -0.27 0.11 1.02 -0.75 4.49 4.60 1xkvA1 SER 178 HB2 -0.90 0.05 0.03 -0.04 3.95 3.09 1xkvA1 SER 178 HB3 -0.41 0.09 0.18 -0.04 3.93 3.75 1xkvA1 PHE 179 H -0.03 0.25 0.10 -0.55 8.34 8.11 1xkvA1 PHE 179 HA 0.13 0.17 0.49 -0.75 4.62 4.66 1xkvA1 PHE 179 HB2 -0.16 -0.07 0.10 -0.04 3.15 2.98 1xkvA1 PHE 179 HB3 -0.15 0.10 0.04 -0.04 3.06 3.01 1xkvA1 PHE 179 HD2 -0.11 0.01 0.03 -0.04 7.28 7.16 1xkvA1 PHE 179 HE2 -0.17 0.04 -0.00 -0.04 7.38 7.20 1xkvA1 PHE 179 HZ -0.13 0.09 -0.10 -0.04 7.32 7.13 1xkvA1 GLN 180 H 0.03 -0.01 -0.11 -0.55 8.47 7.83 1xkvA1 GLN 180 HA 0.04 0.20 0.50 -0.75 4.36 4.34 1xkvA1 GLN 180 HB2 0.05 -0.08 0.09 -0.04 2.15 2.16 1xkvA1 GLN 180 HB3 -0.01 -0.07 0.07 -0.04 2.02 1.98 1xkvA1 GLN 180 HG2 0.02 -0.08 0.01 -0.04 2.40 2.31 1xkvA1 GLN 180 HG3 -0.01 0.06 -0.18 -0.04 2.39 2.23 1xkvA1 GLN 180 HE21 0.01 0.04 0.04 -0.04 6.97 7.03 1xkvA1 GLN 180 HE22 0.00 -0.00 -0.01 -0.04 7.69 7.64 1xkvA1 ARG 181 H -0.13 -0.04 -0.18 -0.55 8.46 7.55 1xkvA1 ARG 181 HA -0.10 0.19 0.62 -0.75 4.34 4.30 1xkvA1 ARG 181 HB2 -0.16 -0.05 -0.00 -0.04 1.90 1.65 1xkvA1 ARG 181 HB3 -0.13 0.08 0.06 -0.04 1.80 1.77 1xkvA1 ARG 181 HG2 -0.05 0.07 -0.06 -0.04 1.67 1.59 1xkvA1 ARG 181 HG3 -0.08 -0.17 -0.05 -0.04 1.67 1.34 1xkvA1 ARG 181 HD2 0.01 -0.04 -0.03 -0.04 3.22 3.13 1xkvA1 ARG 181 HD3 -0.02 -0.04 -0.03 -0.04 3.22 3.08 1xkvA1 ARG 182 H -0.29 0.05 -0.46 -0.55 8.46 7.20 1xkvA1 ARG 182 HA -1.49 0.03 0.35 -0.75 4.34 2.48 1xkvA1 ARG 182 HB2 -0.36 0.15 -0.09 -0.04 1.90 1.56 1xkvA1 ARG 182 HB3 -0.83 -0.05 0.24 -0.04 1.80 1.12 1xkvA1 ARG 182 HG2 -0.32 0.02 0.10 -0.04 1.67 1.43 1xkvA1 ARG 182 HG3 -0.22 0.02 -0.21 -0.04 1.67 1.23 1xkvA1 ARG 182 HD2 -0.12 0.19 -0.01 -0.04 3.22 3.25 1xkvA1 ARG 182 HD3 -0.05 -0.06 0.02 -0.04 3.22 3.09 1xkvA1 LEU 183 H -0.32 0.32 0.14 -0.55 8.37 7.97 1xkvA1 LEU 183 HA -0.04 0.38 1.11 -0.75 4.35 5.05 1xkvA1 LEU 183 HB2 -0.01 -0.17 -0.02 -0.04 1.64 1.39 1xkvA1 LEU 183 HB3 0.14 0.00 -0.06 -0.04 1.64 1.67 1xkvA1 LEU 183 HG -0.15 0.20 -0.45 -0.04 1.64 1.20 1xkvA1 LEU 183 HD13 -0.36 -0.03 -0.08 -0.04 0.93 0.43 1xkvA1 LEU 183 HD23 0.03 0.02 -0.01 -0.04 0.89 0.89 1xkvA1 VAL 184 H 0.16 0.64 0.40 -0.55 8.24 8.89 1xkvA1 VAL 184 HA 0.09 0.26 0.97 -0.75 4.13 4.70 1xkvA1 VAL 184 HB 0.11 -0.06 0.15 -0.04 2.12 2.27 1xkvA1 VAL 184 HG13 0.04 -0.01 -0.19 -0.04 0.97 0.77 1xkvA1 VAL 184 HG23 0.06 -0.00 -0.21 -0.04 0.95 0.76 1xkvA1 LEU 185 H 0.23 0.68 0.32 -0.55 8.37 9.05 1xkvA1 LEU 185 HA 0.16 0.27 1.08 -0.75 4.35 5.11 1xkvA1 LEU 185 HB2 0.36 -0.02 -0.01 -0.04 1.64 1.94 1xkvA1 LEU 185 HB3 0.50 -0.07 0.13 -0.04 1.64 2.15 1xkvA1 LEU 185 HG 0.11 0.00 -0.25 -0.04 1.64 1.46 1xkvA1 LEU 185 HD13 -0.03 0.05 0.03 -0.04 0.93 0.94 1xkvA1 LEU 185 HD23 -0.20 -0.01 -0.14 -0.04 0.89 0.50 1xkvA1 ILE 186 H 0.06 0.60 0.34 -0.55 8.25 8.71 1xkvA1 ILE 186 HA 0.05 0.41 1.20 -0.75 4.18 5.09 1xkvA1 ILE 186 HB 0.15 -0.08 0.10 -0.04 1.89 2.02 1xkvA1 ILE 186 HG12 0.04 0.05 -0.12 -0.04 1.49 1.42 1xkvA1 ILE 186 HG13 0.08 -0.06 -0.59 -0.04 1.21 0.61 1xkvA1 ILE 186 HG23 0.02 -0.02 -0.16 -0.04 0.93 0.73 1xkvA1 ILE 186 HD13 0.09 -0.01 -0.26 -0.04 0.88 0.65 1xkvA1 VAL 187 H 0.05 0.65 0.40 -0.55 8.24 8.79 1xkvA1 VAL 187 HA -0.11 0.18 0.76 -0.75 4.13 4.20 1xkvA1 VAL 187 HB 0.12 0.19 0.13 -0.04 2.12 2.53 1xkvA1 VAL 187 HG13 -0.25 -0.04 -0.23 -0.04 0.97 0.41 1xkvA1 VAL 187 HG23 0.12 0.01 -0.12 -0.04 0.95 0.91 1xkvA1 GLY 188 H -0.03 0.34 0.21 -0.55 8.43 8.40 1xkvA1 GLY 188 HA2 -0.02 0.11 0.35 -0.51 4.01 3.94 1xkvA1 GLY 188 HA3 -0.04 0.09 0.47 -0.51 4.01 4.02 1xkvA1 THR 189 H -0.14 0.13 -0.46 -0.55 8.28 7.27 1xkvA1 THR 189 HA -0.07 0.22 1.06 -0.75 4.39 4.85 1xkvA1 THR 189 HB -0.51 0.04 -0.08 -0.04 4.32 3.73 1xkvA1 THR 189 HG23 -0.07 0.03 -0.07 -0.04 1.22 1.06 1xkvA1 LYS 190 H 0.16 0.25 0.15 -0.55 8.42 8.43 1xkvA1 LYS 190 HA -0.03 0.12 0.64 -0.75 4.32 4.29 1xkvA1 LYS 190 HB2 0.25 0.11 0.12 -0.04 1.87 2.31 1xkvA1 LYS 190 HB3 0.41 -0.05 0.08 -0.04 1.79 2.20 1xkvA1 LYS 190 HG2 -0.16 -0.07 -0.11 -0.04 1.46 1.08 1xkvA1 LYS 190 HG3 -0.01 0.04 -0.13 -0.04 1.46 1.31 1xkvA1 LYS 190 HD2 0.14 0.09 -0.01 -0.04 1.69 1.87 1xkvA1 LYS 190 HD3 0.20 0.01 0.05 -0.04 1.68 1.90 1xkvA1 LYS 190 HE2 -0.34 -0.07 -0.07 -0.04 2.99 2.46 1xkvA1 LYS 190 HE3 -0.05 0.04 -0.08 -0.04 2.99 2.86 1xkvA1 TYR 191 H 0.29 0.06 -0.12 -0.55 8.29 7.97 1xkvA1 TYR 191 HA 0.19 0.04 0.36 -0.75 4.56 4.40 1xkvA1 TYR 191 HB2 0.15 0.24 -0.05 -0.04 3.06 3.37 1xkvA1 TYR 191 HB3 0.08 -0.04 -0.07 -0.04 2.98 2.91 1xkvA1 TYR 191 HD2 0.12 0.05 -0.27 -0.04 7.15 7.01 1xkvA1 TYR 191 HE2 0.14 0.12 -0.15 -0.04 6.85 6.92 1xkvA1 ALA 192 H -0.18 0.18 0.14 -0.55 8.40 8.00 1xkvA1 ALA 192 HA -0.49 0.12 0.31 -0.75 4.34 3.53 1xkvA1 ALA 192 HB3 -1.38 0.03 0.02 -0.04 1.41 0.03 1xkvA1 GLY 193 H -1.40 0.10 -0.37 -0.55 8.43 6.21 1xkvA1 GLY 193 HA2 -0.38 0.07 0.26 -0.51 4.01 3.45 1xkvA1 GLY 193 HA3 -0.19 0.07 0.14 -0.51 4.01 3.51 1xkvA1 GLU 194 H -0.02 0.38 -0.53 -0.55 8.60 7.89 1xkvA1 GLU 194 HA 0.11 0.04 0.30 -0.75 4.29 3.99 1xkvA1 GLU 194 HB2 0.05 0.12 -0.07 -0.04 2.09 2.15 1xkvA1 GLU 194 HB3 0.06 0.03 -0.06 -0.04 1.99 1.98 1xkvA1 GLU 194 HG2 0.30 -0.10 -0.14 -0.04 2.34 2.36 1xkvA1 GLU 194 HG3 0.10 0.05 -0.09 -0.04 2.34 2.35 1xkvA1 ILE 195 H -0.09 0.33 -0.27 -0.55 8.25 7.66 1xkvA1 ILE 195 HA 0.03 0.07 0.34 -0.75 4.18 3.87 1xkvA1 ILE 195 HB 0.08 0.11 0.08 -0.04 1.89 2.11 1xkvA1 ILE 195 HG12 -0.24 0.00 -0.08 -0.04 1.49 1.13 1xkvA1 ILE 195 HG13 -0.20 -0.03 -0.05 -0.04 1.21 0.90 1xkvA1 ILE 195 HG23 0.19 0.00 -0.21 -0.04 0.93 0.87 1xkvA1 ILE 195 HD13 -0.53 -0.01 -0.05 -0.04 0.88 0.25 1xkvA1 LYS 196 H 0.04 0.28 -0.15 -0.55 8.42 8.04 1xkvA1 LYS 196 HA 0.22 0.07 0.29 -0.75 4.32 4.15 1xkvA1 LYS 196 HB2 -0.03 0.00 -0.02 -0.04 1.87 1.77 1xkvA1 LYS 196 HB3 -0.08 -0.00 0.06 -0.04 1.79 1.72 1xkvA1 LYS 196 HG2 -0.08 0.04 -0.39 -0.04 1.46 0.99 1xkvA1 LYS 196 HG3 -0.12 0.01 -0.10 -0.04 1.46 1.21 1xkvA1 LYS 196 HD2 -0.12 -0.01 -0.10 -0.04 1.69 1.42 1xkvA1 LYS 196 HD3 -0.03 -0.04 -0.07 -0.04 1.68 1.49 1xkvA1 LYS 196 HE2 0.09 0.01 -0.05 -0.04 2.99 3.00 1xkvA1 LYS 196 HE3 -0.07 0.02 -0.10 -0.04 2.99 2.80 1xkvA1 LYS 197 H 0.04 0.63 -0.15 -0.55 8.42 8.38 1xkvA1 LYS 197 HA -0.02 0.07 0.48 -0.75 4.32 4.10 1xkvA1 LYS 197 HB2 0.13 0.05 0.03 -0.04 1.87 2.04 1xkvA1 LYS 197 HB3 0.11 0.03 -0.05 -0.04 1.79 1.84 1xkvA1 LYS 197 HG2 0.00 0.00 -0.00 -0.04 1.46 1.42 1xkvA1 LYS 197 HG3 0.09 -0.05 -0.06 -0.04 1.46 1.40 1xkvA1 LYS 197 HD2 -1.46 0.05 -0.04 -0.04 1.69 0.20 1xkvA1 LYS 197 HD3 -0.36 -0.01 -0.14 -0.04 1.68 1.14 1xkvA1 LYS 197 HE2 -0.09 -0.05 -0.06 -0.04 2.99 2.75 1xkvA1 LYS 197 HE3 -0.21 -0.02 -0.04 -0.04 2.99 2.68 1xkvA1 SER 198 H 0.08 0.50 -0.24 -0.55 8.46 8.25 1xkvA1 SER 198 HA 0.06 0.08 0.41 -0.75 4.49 4.29 1xkvA1 SER 198 HB2 -0.00 -0.05 -0.02 -0.04 3.95 3.84 1xkvA1 SER 198 HB3 0.04 0.02 0.07 -0.04 3.93 4.02 1xkvA1 ILE 199 H 0.08 0.42 -0.32 -0.55 8.25 7.88 1xkvA1 ILE 199 HA -0.12 0.03 0.35 -0.75 4.18 3.69 1xkvA1 ILE 199 HB 0.18 0.15 0.05 -0.04 1.89 2.22 1xkvA1 ILE 199 HG12 0.01 0.13 -0.02 -0.04 1.49 1.57 1xkvA1 ILE 199 HG13 -0.33 -0.03 -0.11 -0.04 1.21 0.70 1xkvA1 ILE 199 HG23 -0.21 -0.01 -0.19 -0.04 0.93 0.49 1xkvA1 ILE 199 HD13 -0.17 -0.01 -0.16 -0.04 0.88 0.50 1xkvA1 PHE 200 H 0.20 0.34 -0.25 -0.55 8.34 8.09 1xkvA1 PHE 200 HA 0.08 -0.00 0.38 -0.75 4.62 4.32 1xkvA1 PHE 200 HB2 -0.06 0.01 0.08 -0.04 3.15 3.14 1xkvA1 PHE 200 HB3 -0.17 0.11 0.14 -0.04 3.06 3.10 1xkvA1 PHE 200 HD2 -0.25 -0.04 -0.01 -0.04 7.28 6.94 1xkvA1 PHE 200 HE2 -0.15 0.00 -0.07 -0.04 7.38 7.12 1xkvA1 PHE 200 HZ 0.02 -0.01 -0.28 -0.04 7.32 7.01 1xkvA1 THR 201 H 0.08 0.53 -0.24 -0.55 8.28 8.10 1xkvA1 THR 201 HA -0.08 0.30 0.45 -0.75 4.39 4.31 1xkvA1 THR 201 HB 0.05 0.13 0.13 -0.04 4.32 4.59 1xkvA1 THR 201 HG23 0.12 -0.01 -0.20 -0.04 1.22 1.09 1xkvA1 VAL 202 H -0.05 0.41 -0.29 -0.55 8.24 7.75 1xkvA1 VAL 202 HA 0.18 -0.00 0.41 -0.75 4.13 3.96 1xkvA1 VAL 202 HB -0.31 0.14 0.13 -0.04 2.12 2.04 1xkvA1 VAL 202 HG13 -0.67 -0.02 -0.16 -0.04 0.97 0.09 1xkvA1 VAL 202 HG23 -0.64 0.02 -0.05 -0.04 0.95 0.24 1xkvA1 MET 203 H -0.04 0.58 -0.13 -0.55 8.47 8.33 1xkvA1 MET 203 HA -0.07 -0.00 0.45 -0.75 4.52 4.15 1xkvA1 MET 203 HB2 0.06 0.15 0.14 -0.04 2.15 2.45 1xkvA1 MET 203 HB3 -0.46 -0.06 -0.02 -0.04 2.03 1.45 1xkvA1 MET 203 HG2 -0.12 0.14 0.01 -0.04 2.63 2.62 1xkvA1 MET 203 HG3 -0.33 -0.08 -0.06 -0.04 2.56 2.05 1xkvA1 MET 203 HE3 -0.61 0.00 -0.15 -0.04 2.10 1.30 1xkvA1 ASN 204 H -0.05 0.52 -0.29 -0.55 8.53 8.15 1xkvA1 ASN 204 HA 0.08 -0.00 0.42 -0.75 4.76 4.51 1xkvA1 ASN 204 HB2 -0.12 0.23 0.23 -0.04 2.88 3.19 1xkvA1 ASN 204 HB3 -0.09 -0.13 0.14 -0.04 2.79 2.66 1xkvA1 ASN 204 HD21 -1.88 -0.16 -0.16 -0.04 7.03 4.79 1xkvA1 ASN 204 HD22 -0.58 0.42 -0.02 -0.04 7.74 7.51 1xkvA1 TYR 205 H 0.17 0.28 -0.57 -0.55 8.29 7.62 1xkvA1 TYR 205 HA -0.01 0.07 0.75 -0.75 4.56 4.62 1xkvA1 TYR 205 HB2 -0.16 -0.02 0.06 -0.04 3.06 2.90 1xkvA1 TYR 205 HB3 0.02 0.13 0.20 -0.04 2.98 3.29 1xkvA1 TYR 205 HD2 -0.21 0.03 -0.10 -0.04 7.15 6.83 1xkvA1 TYR 205 HE2 -0.18 -0.01 -0.06 -0.04 6.85 6.56 1xkvA1 LEU 206 H 0.15 0.53 0.15 -0.55 8.37 8.66 1xkvA1 LEU 206 HA -0.06 0.05 0.53 -0.75 4.35 4.12 1xkvA1 LEU 206 HB2 0.07 0.02 0.12 -0.04 1.64 1.81 1xkvA1 LEU 206 HB3 0.10 -0.00 0.00 -0.04 1.64 1.69 1xkvA1 LEU 206 HG 0.34 0.04 0.06 -0.04 1.64 2.04 1xkvA1 LEU 206 HD13 0.20 -0.00 -0.04 -0.04 0.93 1.04 1xkvA1 LEU 206 HD23 0.30 -0.01 -0.01 -0.04 0.89 1.13 1xkvA1 MET 207 H 0.05 0.67 0.05 -0.55 8.47 8.70 1xkvA1 MET 207 HA 0.10 0.01 0.36 -0.75 4.52 4.24 1xkvA1 MET 207 HB2 0.17 0.16 0.08 -0.04 2.15 2.52 1xkvA1 MET 207 HB3 0.19 -0.05 -0.12 -0.04 2.03 2.01 1xkvA1 MET 207 HG2 -0.06 0.03 0.09 -0.04 2.63 2.64 1xkvA1 MET 207 HG3 0.08 -0.09 -0.09 -0.04 2.56 2.41 1xkvA1 MET 207 HE3 0.08 -0.00 -0.11 -0.04 2.10 2.02 1xkvA1 PRO 208 HA 0.07 0.10 0.43 -0.51 4.44 4.53 1xkvA1 PRO 208 HB2 -0.10 0.03 0.00 -0.04 2.28 2.17 1xkvA1 PRO 208 HB3 -0.04 -0.05 0.05 -0.04 2.02 1.94 1xkvA1 PRO 208 HG2 0.07 0.12 0.07 -0.04 2.03 2.25 1xkvA1 PRO 208 HG3 0.21 0.02 0.10 -0.04 2.03 2.32 1xkvA1 PRO 208 HD2 -0.01 0.25 -0.57 -0.04 3.68 3.30 1xkvA1 PRO 208 HD3 0.14 0.10 -0.06 -0.04 3.65 3.79 1xkvA1 LYS 209 H -0.07 0.36 -0.37 -0.55 8.42 7.78 1xkvA1 LYS 209 HA -0.05 0.01 0.44 -0.75 4.32 3.96 1xkvA1 LYS 209 HB2 -0.06 0.21 0.11 -0.04 1.87 2.09 1xkvA1 LYS 209 HB3 -0.04 -0.08 0.12 -0.04 1.79 1.75 1xkvA1 LYS 209 HG2 -0.15 -0.08 0.04 -0.04 1.46 1.23 1xkvA1 LYS 209 HG3 -0.25 0.06 0.06 -0.04 1.46 1.29 1xkvA1 LYS 209 HD2 -0.34 0.07 0.03 -0.04 1.69 1.41 1xkvA1 LYS 209 HD3 -0.13 -0.07 0.03 -0.04 1.68 1.46 1xkvA1 LYS 209 HE2 -0.64 -0.08 -0.02 -0.04 2.99 2.21 1xkvA1 LYS 209 HE3 -0.27 -0.07 0.01 -0.04 2.99 2.61 1xkvA1 ARG 210 H 0.06 0.48 -0.44 -0.55 8.46 8.00 1xkvA1 ARG 210 HA 0.10 0.12 0.82 -0.75 4.34 4.62 1xkvA1 ARG 210 HB2 0.17 0.06 0.09 -0.04 1.90 2.18 1xkvA1 ARG 210 HB3 0.30 -0.06 0.15 -0.04 1.80 2.15 1xkvA1 ARG 210 HG2 0.09 -0.02 -0.14 -0.04 1.67 1.56 1xkvA1 ARG 210 HG3 0.10 0.12 -0.07 -0.04 1.67 1.78 1xkvA1 ARG 210 HD2 0.09 -0.03 -0.01 -0.04 3.22 3.23 1xkvA1 ARG 210 HD3 0.18 0.05 0.01 -0.04 3.22 3.43 1xkvA1 GLY 211 H 0.05 0.46 -0.33 -0.55 8.43 8.06 1xkvA1 GLY 211 HA2 0.04 0.04 0.30 -0.51 4.01 3.87 1xkvA1 GLY 211 HA3 0.07 -0.01 0.48 -0.51 4.01 4.04 1xkvA1 VAL 212 H 0.08 0.56 -0.07 -0.55 8.24 8.26 1xkvA1 VAL 212 HA 0.09 0.25 0.94 -0.75 4.13 4.65 1xkvA1 VAL 212 HB 0.13 -0.00 -0.08 -0.04 2.12 2.13 1xkvA1 VAL 212 HG13 0.23 -0.02 -0.43 -0.04 0.97 0.70 1xkvA1 VAL 212 HG23 -0.32 0.01 -0.27 -0.04 0.95 0.32 1xkvA1 PHE 213 H 0.27 0.65 0.19 -0.55 8.34 8.89 1xkvA1 PHE 213 HA 0.15 0.15 0.65 -0.75 4.62 4.81 1xkvA1 PHE 213 HB2 -0.02 -0.01 -0.00 -0.04 3.15 3.08 1xkvA1 PHE 213 HB3 0.10 0.04 0.19 -0.04 3.06 3.34 1xkvA1 PHE 213 HD2 0.36 -0.02 -0.03 -0.04 7.28 7.54 1xkvA1 PHE 213 HE2 0.37 -0.06 -0.07 -0.04 7.38 7.58 1xkvA1 PHE 213 HZ -0.21 -0.08 -0.08 -0.04 7.32 6.92 1xkvA1 PRO 214 HA 0.02 0.12 0.66 -0.51 4.44 4.73 1xkvA1 PRO 214 HB2 0.17 0.01 -0.07 -0.04 2.28 2.34 1xkvA1 PRO 214 HB3 0.34 0.03 -0.04 -0.04 2.02 2.31 1xkvA1 PRO 214 HG2 0.08 -0.03 0.13 -0.04 2.03 2.17 1xkvA1 PRO 214 HG3 0.30 0.13 0.13 -0.04 2.03 2.54 1xkvA1 PRO 214 HD2 0.41 0.01 0.27 -0.04 3.68 4.32 1xkvA1 PRO 214 HD3 0.25 0.40 0.24 -0.04 3.65 4.50 1xkvA1 MET 215 H -0.23 0.75 0.37 -0.55 8.47 8.81 1xkvA1 MET 215 HA 0.10 0.19 0.92 -0.75 4.52 4.97 1xkvA1 MET 215 HB2 -0.17 -0.09 -0.11 -0.04 2.15 1.75 1xkvA1 MET 215 HB3 -0.00 -0.00 -0.18 -0.04 2.03 1.80 1xkvA1 MET 215 HG2 -0.46 0.07 -0.43 -0.04 2.63 1.77 1xkvA1 MET 215 HG3 -0.19 0.11 -0.39 -0.04 2.56 2.05 1xkvA1 MET 215 HE3 -0.11 -0.01 -0.36 -0.04 2.10 1.57 1xkvA1 HIS 216 H 0.47 0.26 0.06 -0.55 8.41 8.65 1xkvA1 HIS 216 HA -0.02 0.15 0.87 -0.75 4.63 4.88 1xkvA1 HIS 216 HB2 0.51 -0.04 0.08 -0.04 3.26 3.77 1xkvA1 HIS 216 HB3 0.36 0.08 0.24 -0.04 3.20 3.84 1xkvA1 HIS 216 HD2 -0.22 0.39 0.16 -0.04 6.97 7.25 1xkvA1 HIS 216 HE1 0.30 -0.15 0.07 -0.04 7.75 7.93 1xkvA1 ALA 217 H -0.08 0.36 -0.06 -0.55 8.40 8.07 1xkvA1 ALA 217 HA -0.26 0.09 0.60 -0.75 4.34 4.02 1xkvA1 ALA 217 HB3 -0.89 0.00 -0.34 -0.04 1.41 0.14 1xkvA1 SER 218 H -0.10 0.46 0.23 -0.55 8.46 8.51 1xkvA1 SER 218 HA 0.05 -0.02 0.35 -0.75 4.49 4.11 1xkvA1 SER 218 HB2 -0.07 0.06 0.18 -0.04 3.95 4.09 1xkvA1 SER 218 HB3 -0.06 0.12 -0.00 -0.04 3.93 3.94 1xkvA1 ALA 219 H -0.09 0.57 0.32 -0.55 8.40 8.65 1xkvA1 ALA 219 HA 0.02 0.23 0.77 -0.75 4.34 4.61 1xkvA1 ALA 219 HB3 -0.56 0.00 -0.11 -0.04 1.41 0.69 1xkvA1 ASN 220 H 0.08 0.54 0.36 -0.55 8.53 8.96 1xkvA1 ASN 220 HA -0.00 0.02 0.86 -0.75 4.76 4.88 1xkvA1 ASN 220 HB2 0.01 0.26 -0.08 -0.04 2.88 3.03 1xkvA1 ASN 220 HB3 0.00 0.01 -0.02 -0.04 2.79 2.74 1xkvA1 ASN 220 HD21 0.06 -0.06 -0.13 -0.04 7.03 6.86 1xkvA1 ASN 220 HD22 -0.08 0.44 -0.03 -0.04 7.74 8.03 1xkvA1 VAL 221 H 0.00 0.67 0.10 -0.55 8.24 8.46 1xkvA1 VAL 221 HA -0.01 0.25 0.86 -0.75 4.13 4.48 1xkvA1 VAL 221 HB -0.02 -0.05 -0.28 -0.04 2.12 1.73 1xkvA1 VAL 221 HG13 -0.00 0.03 -0.12 -0.04 0.97 0.84 1xkvA1 VAL 221 HG23 -0.01 0.05 -0.39 -0.04 0.95 0.55 1xkvA1 GLY 222 H -0.00 0.50 0.14 -0.55 8.43 8.53 1xkvA1 GLY 222 HA2 0.00 0.26 0.70 -0.51 4.01 4.46 1xkvA1 GLY 222 HA3 0.00 -0.03 0.38 -0.51 4.01 3.86 1xkvA1 LYS 223 H -0.00 0.20 0.22 -0.55 8.42 8.29 1xkvA1 LYS 223 HA -0.00 0.13 0.44 -0.75 4.32 4.13 1xkvA1 LYS 223 HB2 -0.00 0.08 0.19 -0.04 1.87 2.10 1xkvA1 LYS 223 HB3 -0.00 -0.06 0.16 -0.04 1.79 1.84 1xkvA1 LYS 223 HG2 -0.00 0.01 -0.21 -0.04 1.46 1.22 1xkvA1 LYS 223 HG3 -0.00 0.02 0.07 -0.04 1.46 1.50 1xkvA1 LYS 223 HD2 -0.00 0.01 0.04 -0.04 1.69 1.69 1xkvA1 LYS 223 HD3 -0.00 -0.01 0.00 -0.04 1.68 1.62 1xkvA1 LYS 223 HE2 -0.00 -0.02 0.00 -0.04 2.99 2.93 1xkvA1 LYS 223 HE3 -0.00 -0.00 -0.02 -0.04 2.99 2.93 1xkvA1 GLU 224 H 0.00 0.05 -0.15 -0.55 8.60 7.96 1xkvA1 GLU 224 HA 0.00 0.13 0.47 -0.75 4.29 4.14 1xkvA1 GLU 224 HB2 0.01 -0.05 0.02 -0.04 2.09 2.03 1xkvA1 GLU 224 HB3 0.01 0.06 0.11 -0.04 1.99 2.13 1xkvA1 GLU 224 HG2 0.00 -0.07 0.05 -0.04 2.34 2.28 1xkvA1 GLU 224 HG3 0.01 0.06 0.03 -0.04 2.34 2.39 1xkvA1 GLY 225 H -0.00 0.46 -0.70 -0.55 8.43 7.64 1xkvA1 GLY 225 HA2 -0.00 0.08 0.21 -0.51 4.01 3.78 1xkvA1 GLY 225 HA3 0.00 0.12 0.56 -0.51 4.01 4.17 1xkvA1 ASP 226 H -0.00 -0.07 -0.26 -0.55 8.40 7.52 1xkvA1 ASP 226 HA -0.01 0.15 0.54 -0.75 4.63 4.56 1xkvA1 ASP 226 HB2 -0.00 0.10 0.01 -0.04 2.71 2.78 1xkvA1 ASP 226 HB3 0.00 0.04 0.02 -0.04 2.70 2.73 1xkvA1 VAL 227 H -0.05 0.28 0.21 -0.55 8.24 8.13 1xkvA1 VAL 227 HA -0.06 0.22 0.80 -0.75 4.13 4.34 1xkvA1 VAL 227 HB -0.15 0.14 -0.34 -0.04 2.12 1.72 1xkvA1 VAL 227 HG13 -0.21 0.01 -0.27 -0.04 0.97 0.45 1xkvA1 VAL 227 HG23 -0.08 0.07 -0.16 -0.04 0.95 0.74 1xkvA1 ALA 228 H -0.07 0.73 0.39 -0.55 8.40 8.90 1xkvA1 ALA 228 HA -0.19 0.29 1.00 -0.75 4.34 4.69 1xkvA1 ALA 228 HB3 -0.06 -0.01 -0.06 -0.04 1.41 1.24 1xkvA1 VAL 229 H -0.33 0.52 0.35 -0.55 8.24 8.23 1xkvA1 VAL 229 HA -0.23 0.26 1.05 -0.75 4.13 4.46 1xkvA1 VAL 229 HB -0.14 -0.04 0.07 -0.04 2.12 1.98 1xkvA1 VAL 229 HG13 -0.41 0.01 -0.24 -0.04 0.97 0.30 1xkvA1 VAL 229 HG23 -0.36 -0.00 -0.22 -0.04 0.95 0.33 1xkvA1 PHE 230 H 0.02 0.75 0.22 -0.55 8.34 8.77 1xkvA1 PHE 230 HA 0.15 0.23 1.14 -0.75 4.62 5.39 1xkvA1 PHE 230 HB2 -0.10 -0.09 0.10 -0.04 3.15 3.02 1xkvA1 PHE 230 HB3 -0.02 -0.01 -0.06 -0.04 3.06 2.92 1xkvA1 PHE 230 HD2 -0.11 0.03 -0.26 -0.04 7.28 6.89 1xkvA1 PHE 230 HE2 -0.33 -0.01 -0.21 -0.04 7.38 6.79 1xkvA1 PHE 230 HZ -0.13 0.01 -0.19 -0.04 7.32 6.97 1xkvA1 PHE 231 H 0.39 0.77 0.39 -0.55 8.34 9.33 1xkvA1 PHE 231 HA -0.12 0.26 1.00 -0.75 4.62 5.00 1xkvA1 PHE 231 HB2 -0.31 -0.05 0.15 -0.04 3.15 2.90 1xkvA1 PHE 231 HB3 -1.13 0.02 0.06 -0.04 3.06 1.96 1xkvA1 PHE 231 HD2 0.28 0.11 -0.08 -0.04 7.28 7.55 1xkvA1 PHE 231 HE2 0.32 -0.02 -0.13 -0.04 7.38 7.51 1xkvA1 PHE 231 HZ 0.36 0.03 -0.17 -0.04 7.32 7.50 1xkvA1 GLY 232 H -0.14 0.40 0.27 -0.55 8.43 8.41 1xkvA1 GLY 232 HA2 -0.01 0.15 0.50 -0.51 4.01 4.15 1xkvA1 GLY 232 HA3 0.00 -0.03 0.41 -0.51 4.01 3.88 1xkvA1 LEU 233 H 0.19 0.21 0.12 -0.55 8.37 8.35 1xkvA1 LEU 233 HA 0.15 0.19 0.66 -0.75 4.35 4.60 1xkvA1 LEU 233 HB2 0.08 -0.00 -0.03 -0.04 1.64 1.64 1xkvA1 LEU 233 HB3 0.09 -0.05 0.08 -0.04 1.64 1.72 1xkvA1 LEU 233 HG 0.25 0.01 -0.10 -0.04 1.64 1.77 1xkvA1 LEU 233 HD13 -0.00 0.04 -0.10 -0.04 0.93 0.82 1xkvA1 LEU 233 HD23 0.19 0.02 -0.06 -0.04 0.89 1.01 1xkvA1 SER 234 H 0.10 0.14 0.13 -0.55 8.46 8.29 1xkvA1 SER 234 HA 0.05 -0.05 0.40 -0.75 4.49 4.13 1xkvA1 SER 234 HB2 0.05 0.01 0.04 -0.04 3.95 4.01 1xkvA1 SER 234 HB3 0.09 0.04 0.15 -0.04 3.93 4.17 1xkvA1 GLY 235 H 0.02 0.03 0.22 -0.55 8.43 8.16 1xkvA1 GLY 235 HA2 0.02 -0.01 0.35 -0.51 4.01 3.86 1xkvA1 GLY 235 HA3 0.04 0.17 0.56 -0.51 4.01 4.28 1xkvA1 THR 236 H 0.03 0.21 -0.04 -0.55 8.28 7.93 1xkvA1 THR 236 HA 0.04 0.19 0.70 -0.75 4.39 4.56 1xkvA1 THR 236 HB 0.06 -0.04 -0.18 -0.04 4.32 4.12 1xkvA1 THR 236 HG23 0.07 -0.01 -0.13 -0.04 1.22 1.11 1xkvA1 GLY 237 H -0.01 -0.13 0.06 -0.55 8.43 7.80 1xkvA1 GLY 237 HA2 -0.05 -0.04 0.19 -0.51 4.01 3.59 1xkvA1 GLY 237 HA3 -0.05 0.34 0.66 -0.51 4.01 4.45 1xkvA1 LYS 238 H -0.04 -0.03 0.03 -0.55 8.42 7.83 1xkvA1 LYS 238 HA -0.12 0.18 0.26 -0.75 4.32 3.88 1xkvA1 LYS 238 HB2 -0.03 0.07 -0.15 -0.04 1.87 1.72 1xkvA1 LYS 238 HB3 -0.06 -0.10 0.04 -0.04 1.79 1.63 1xkvA1 LYS 238 HG2 -0.10 0.02 -0.29 -0.04 1.46 1.05 1xkvA1 LYS 238 HG3 -0.03 0.05 -0.01 -0.04 1.46 1.43 1xkvA1 LYS 238 HD2 -0.12 -0.09 0.01 -0.04 1.69 1.45 1xkvA1 LYS 238 HD3 -0.13 0.05 0.06 -0.04 1.68 1.62 1xkvA1 LYS 238 HE2 -0.09 -0.16 -0.02 -0.04 2.99 2.68 1xkvA1 LYS 238 HE3 -0.09 0.08 0.01 -0.04 2.99 2.96 1xkvA1 THR 239 H -0.08 -0.03 -0.08 -0.55 8.28 7.54 1xkvA1 THR 239 HA -0.12 0.21 0.59 -0.75 4.39 4.31 1xkvA1 THR 239 HB -0.06 -0.12 0.10 -0.04 4.32 4.20 1xkvA1 THR 239 HG23 -0.04 0.02 -0.17 -0.04 1.22 0.99 1xkvA1 THR 240 H -0.09 -0.05 -0.18 -0.55 8.28 7.41 1xkvA1 THR 240 HA -0.10 0.08 0.34 -0.75 4.39 3.96 1xkvA1 THR 240 HB -0.10 0.06 0.03 -0.04 4.32 4.27 1xkvA1 THR 240 HG23 -0.07 0.02 -0.00 -0.04 1.22 1.13 1xkvA1 LEU 241 H -0.20 0.66 -0.17 -0.55 8.37 8.11 1xkvA1 LEU 241 HA -0.23 0.07 0.42 -0.75 4.35 3.86 1xkvA1 LEU 241 HB2 -0.32 0.08 -0.03 -0.04 1.64 1.34 1xkvA1 LEU 241 HB3 -0.30 -0.04 -0.05 -0.04 1.64 1.21 1xkvA1 LEU 241 HG -0.13 -0.04 0.07 -0.04 1.64 1.49 1xkvA1 LEU 241 HD13 -0.09 -0.01 -0.12 -0.04 0.93 0.67 1xkvA1 LEU 241 HD23 -0.14 -0.01 -0.10 -0.04 0.89 0.59 1xkvA1 SER 242 H -0.43 0.26 -0.53 -0.55 8.46 7.21 1xkvA1 SER 242 HA -0.90 0.10 0.52 -0.75 4.49 3.45 1xkvA1 SER 242 HB2 -0.35 -0.09 0.01 -0.04 3.95 3.48 1xkvA1 SER 242 HB3 -0.81 0.01 0.01 -0.04 3.93 3.10 1xkvA1 THR 243 H -0.23 0.31 -0.64 -0.55 8.28 7.17 1xkvA1 THR 243 HA -0.10 0.10 0.74 -0.75 4.39 4.37 1xkvA1 THR 243 HB -0.11 0.20 0.21 -0.04 4.32 4.58 1xkvA1 THR 243 HG23 -0.06 -0.05 -0.14 -0.04 1.22 0.93 1xkvA1 ASP 244 H -0.07 0.40 0.04 -0.55 8.40 8.22 1xkvA1 ASP 244 HA -0.06 0.17 0.71 -0.75 4.63 4.69 1xkvA1 ASP 244 HB2 -0.08 0.16 -0.27 -0.04 2.71 2.48 1xkvA1 ASP 244 HB3 -0.04 0.05 0.00 -0.04 2.70 2.67 1xkvA1 PRO 245 HA -0.03 0.09 0.36 -0.51 4.44 4.35 1xkvA1 PRO 245 HB2 -0.03 0.03 -0.03 -0.04 2.28 2.21 1xkvA1 PRO 245 HB3 -0.03 0.02 0.09 -0.04 2.02 2.06 1xkvA1 PRO 245 HG2 -0.04 0.04 0.04 -0.04 2.03 2.03 1xkvA1 PRO 245 HG3 -0.04 0.03 0.03 -0.04 2.03 2.01 1xkvA1 PRO 245 HD2 -0.04 0.09 0.14 -0.04 3.68 3.83 1xkvA1 PRO 245 HD3 -0.05 0.22 0.13 -0.04 3.65 3.91 1xkvA1 GLU 246 H -0.03 0.03 -0.58 -0.55 8.60 7.47 1xkvA1 GLU 246 HA -0.02 0.19 0.78 -0.75 4.29 4.49 1xkvA1 GLU 246 HB2 -0.02 0.01 -0.03 -0.04 2.09 2.01 1xkvA1 GLU 246 HB3 -0.01 -0.04 0.12 -0.04 1.99 2.01 1xkvA1 GLU 246 HG2 -0.02 -0.05 -0.13 -0.04 2.34 2.10 1xkvA1 GLU 246 HG3 -0.02 -0.00 -0.03 -0.04 2.34 2.25 1xkvA1 ARG 247 H -0.02 0.56 -0.28 -0.55 8.46 8.17 1xkvA1 ARG 247 HA -0.01 0.31 0.96 -0.75 4.34 4.85 1xkvA1 ARG 247 HB2 -0.01 -0.03 0.04 -0.04 1.90 1.86 1xkvA1 ARG 247 HB3 0.01 0.00 -0.22 -0.04 1.80 1.56 1xkvA1 ARG 247 HG2 0.00 -0.03 -0.23 -0.04 1.67 1.38 1xkvA1 ARG 247 HG3 -0.01 -0.19 -0.47 -0.04 1.67 0.97 1xkvA1 ARG 247 HD2 0.01 -0.03 -0.16 -0.04 3.22 2.99 1xkvA1 ARG 247 HD3 0.01 0.02 -0.18 -0.04 3.22 3.03 1xkvA1 PRO 248 HA -0.01 0.10 0.23 -0.51 4.44 4.26 1xkvA1 PRO 248 HB2 -0.00 -0.03 -0.13 -0.04 2.28 2.08 1xkvA1 PRO 248 HB3 -0.00 0.00 -0.33 -0.04 2.02 1.65 1xkvA1 PRO 248 HG2 -0.00 0.01 -0.07 -0.04 2.03 1.92 1xkvA1 PRO 248 HG3 -0.01 0.01 -0.09 -0.04 2.03 1.90 1xkvA1 PRO 248 HD2 -0.00 0.33 0.12 -0.04 3.68 4.09 1xkvA1 PRO 248 HD3 -0.01 0.10 -0.23 -0.04 3.65 3.47 1xkvA1 LEU 249 H -0.01 0.56 0.39 -0.55 8.37 8.77 1xkvA1 LEU 249 HA -0.01 0.14 0.80 -0.75 4.35 4.54 1xkvA1 LEU 249 HB2 -0.02 0.06 0.16 -0.04 1.64 1.80 1xkvA1 LEU 249 HB3 0.00 -0.04 0.12 -0.04 1.64 1.68 1xkvA1 LEU 249 HG 0.02 -0.10 -0.18 -0.04 1.64 1.34 1xkvA1 LEU 249 HD13 -0.04 0.05 -0.01 -0.04 0.93 0.88 1xkvA1 LEU 249 HD23 0.01 -0.04 -0.20 -0.04 0.89 0.61 1xkvA1 ILE 250 H 0.01 0.76 0.50 -0.55 8.25 8.98 1xkvA1 ILE 250 HA 0.05 0.04 0.71 -0.75 4.18 4.23 1xkvA1 ILE 250 HB -0.01 0.07 -0.06 -0.04 1.89 1.85 1xkvA1 ILE 250 HG12 0.01 -0.04 -0.25 -0.04 1.49 1.18 1xkvA1 ILE 250 HG13 -0.00 0.01 -0.24 -0.04 1.21 0.93 1xkvA1 ILE 250 HG23 0.15 -0.04 -0.30 -0.04 0.93 0.70 1xkvA1 ILE 250 HD13 -0.07 0.00 -0.33 -0.04 0.88 0.44 1xkvA1 GLY 251 H 0.12 0.46 0.35 -0.55 8.43 8.81 1xkvA1 GLY 251 HA2 0.04 0.13 0.45 -0.51 4.01 4.12 1xkvA1 GLY 251 HA3 0.11 0.03 0.38 -0.51 4.01 4.02 1xkvA1 ASP 252 H -0.02 0.16 0.20 -0.55 8.40 8.19 1xkvA1 ASP 252 HA 0.01 0.26 1.12 -0.75 4.63 5.26 1xkvA1 ASP 252 HB2 -0.04 -0.02 0.10 -0.04 2.71 2.71 1xkvA1 ASP 252 HB3 -0.01 0.04 -0.03 -0.04 2.70 2.65 1xkvA1 ASP 253 H -0.07 -0.07 0.09 -0.55 8.40 7.81 1xkvA1 ASP 253 HA -0.05 0.18 0.66 -0.75 4.63 4.67 1xkvA1 ASP 253 HB2 -0.06 -0.07 -0.39 -0.04 2.71 2.15 1xkvA1 ASP 253 HB3 -0.14 -0.01 -0.02 -0.04 2.70 2.48 1xkvA1 GLU 254 H -0.32 -0.04 0.23 -0.55 8.60 7.92 1xkvA1 GLU 254 HA -0.35 0.38 1.20 -0.75 4.29 4.77 1xkvA1 GLU 254 HB2 -0.25 -0.15 0.16 -0.04 2.09 1.81 1xkvA1 GLU 254 HB3 -0.32 0.09 0.05 -0.04 1.99 1.77 1xkvA1 GLU 254 HG2 -1.89 0.14 -0.05 -0.04 2.34 0.50 1xkvA1 GLU 254 HG3 -0.56 -0.15 -0.52 -0.04 2.34 1.07 1xkvA1 HIS 255 H -0.43 0.67 0.39 -0.55 8.41 8.49 1xkvA1 HIS 255 HA -0.72 0.12 1.08 -0.75 4.63 4.37 1xkvA1 HIS 255 HB2 -0.35 0.00 -0.14 -0.04 3.26 2.73 1xkvA1 HIS 255 HB3 -0.36 0.06 -0.03 -0.04 3.20 2.83 1xkvA1 HIS 255 HD2 -0.12 0.00 -0.45 -0.04 6.97 6.36 1xkvA1 HIS 255 HE1 -0.12 -0.16 -0.43 -0.04 7.75 7.00 1xkvA1 GLY 256 H -0.77 0.55 0.37 -0.55 8.43 8.04 1xkvA1 GLY 256 HA2 -0.19 0.26 0.88 -0.51 4.01 4.45 1xkvA1 GLY 256 HA3 -0.53 -0.01 0.22 -0.51 4.01 3.18 1xkvA1 TRP 257 H 0.23 0.56 0.12 -0.55 7.97 8.33 1xkvA1 TRP 257 HA 0.03 0.25 1.00 -0.75 4.62 5.15 1xkvA1 TRP 257 HB2 0.14 -0.04 -0.07 -0.04 3.23 3.22 1xkvA1 TRP 257 HB3 0.33 -0.05 0.22 -0.04 3.23 3.68 1xkvA1 TRP 257 HD1 0.14 0.28 -0.05 -0.04 7.22 7.55 1xkvA1 TRP 257 HE1 0.24 -0.01 -0.07 -0.04 10.20 10.32 1xkvA1 TRP 257 HE3 0.43 -0.02 -0.10 -0.04 7.59 7.86 1xkvA1 TRP 257 HZ2 -0.13 0.06 -0.07 -0.04 7.44 7.27 1xkvA1 TRP 257 HZ3 0.08 -0.04 -0.13 -0.04 7.13 7.00 1xkvA1 TRP 257 HH2 0.02 0.03 -0.21 -0.04 7.19 6.99 1xkvA1 SER 258 H 0.42 0.56 0.20 -0.55 8.46 9.09 1xkvA1 SER 258 HA 0.13 0.30 0.85 -0.75 4.49 5.02 1xkvA1 SER 258 HB2 0.00 -0.01 0.15 -0.04 3.95 4.05 1xkvA1 SER 258 HB3 0.01 0.02 -0.04 -0.04 3.93 3.88 1xkvA1 GLU 259 H 0.21 0.18 0.16 -0.55 8.60 8.61 1xkvA1 GLU 259 HA 0.28 0.16 0.46 -0.75 4.29 4.44 1xkvA1 GLU 259 HB2 0.18 0.01 0.11 -0.04 2.09 2.34 1xkvA1 GLU 259 HB3 0.15 0.07 0.13 -0.04 1.99 2.31 1xkvA1 GLU 259 HG2 0.26 -0.06 0.08 -0.04 2.34 2.58 1xkvA1 GLU 259 HG3 0.19 0.01 -0.20 -0.04 2.34 2.30 1xkvA1 ASP 260 H 0.25 -0.05 -0.24 -0.55 8.40 7.82 1xkvA1 ASP 260 HA 0.15 0.21 0.79 -0.75 4.63 5.03 1xkvA1 ASP 260 HB2 0.16 -0.02 -0.07 -0.04 2.71 2.73 1xkvA1 ASP 260 HB3 0.08 0.01 -0.00 -0.04 2.70 2.75 1xkvA1 GLY 261 H 0.15 0.06 -0.22 -0.55 8.43 7.88 1xkvA1 GLY 261 HA2 -0.60 0.01 -0.04 -0.51 4.01 2.88 1xkvA1 GLY 261 HA3 -0.22 0.27 0.59 -0.51 4.01 4.14 1xkvA1 VAL 262 H -0.07 0.53 0.11 -0.55 8.24 8.26 1xkvA1 VAL 262 HA 0.05 0.34 1.26 -0.75 4.13 5.03 1xkvA1 VAL 262 HB -0.16 -0.02 -0.01 -0.04 2.12 1.89 1xkvA1 VAL 262 HG13 -0.49 0.01 -0.15 -0.04 0.97 0.29 1xkvA1 VAL 262 HG23 -0.14 0.03 -0.19 -0.04 0.95 0.61 1xkvA1 PHE 263 H -0.21 0.49 0.36 -0.55 8.34 8.42 1xkvA1 PHE 263 HA 0.11 0.32 0.95 -0.75 4.62 5.24 1xkvA1 PHE 263 HB2 0.16 0.02 0.09 -0.04 3.15 3.39 1xkvA1 PHE 263 HB3 0.14 0.02 -0.16 -0.04 3.06 3.01 1xkvA1 PHE 263 HD2 0.22 0.04 -0.25 -0.04 7.28 7.24 1xkvA1 PHE 263 HE2 0.07 0.04 -0.18 -0.04 7.38 7.27 1xkvA1 PHE 263 HZ 0.14 0.10 -0.14 -0.04 7.32 7.38 1xkvA1 ASN 264 H 0.22 0.73 0.37 -0.55 8.53 9.30 1xkvA1 ASN 264 HA -0.51 0.09 0.74 -0.75 4.76 4.33 1xkvA1 ASN 264 HB2 0.04 0.12 0.18 -0.04 2.88 3.17 1xkvA1 ASN 264 HB3 0.07 0.08 0.31 -0.04 2.79 3.20 1xkvA1 ASN 264 HD21 -0.07 -0.20 0.15 -0.04 7.03 6.87 1xkvA1 ASN 264 HD22 -0.00 0.35 0.31 -0.04 7.74 8.36 1xkvA1 PHE 265 H -0.18 0.67 0.42 -0.55 8.34 8.70 1xkvA1 PHE 265 HA 0.21 0.01 0.57 -0.75 4.62 4.66 1xkvA1 PHE 265 HB2 -0.06 0.02 0.06 -0.04 3.15 3.13 1xkvA1 PHE 265 HB3 0.12 -0.02 -0.03 -0.04 3.06 3.08 1xkvA1 PHE 265 HD2 0.15 -0.03 -0.17 -0.04 7.28 7.18 1xkvA1 PHE 265 HE2 -0.10 -0.01 -0.17 -0.04 7.38 7.07 1xkvA1 PHE 265 HZ 0.02 0.02 -0.17 -0.04 7.32 7.14 1xkvA1 GLU 266 H 0.02 0.04 0.07 -0.55 8.60 8.18 1xkvA1 GLU 266 HA 0.19 0.22 1.04 -0.75 4.29 4.99 1xkvA1 GLU 266 HB2 -0.10 -0.06 0.17 -0.04 2.09 2.05 1xkvA1 GLU 266 HB3 -0.17 0.33 0.30 -0.04 1.99 2.40 1xkvA1 GLU 266 HG2 0.08 0.08 -0.13 -0.04 2.34 2.32 1xkvA1 GLU 266 HG3 0.07 -0.15 -0.14 -0.04 2.34 2.07 1xkvA1 GLY 267 H -0.07 0.69 0.31 -0.55 8.43 8.81 1xkvA1 GLY 267 HA2 0.00 0.15 0.89 -0.51 4.01 4.55 1xkvA1 GLY 267 HA3 0.01 0.14 0.19 -0.51 4.01 3.84 1xkvA1 GLY 268 H -0.15 0.14 0.16 -0.55 8.43 8.03 1xkvA1 GLY 268 HA2 -0.10 -0.15 0.75 -0.51 4.01 4.00 1xkvA1 GLY 268 HA3 -0.23 0.23 0.34 -0.51 4.01 3.84 1xkvA1 CYS 269 H -0.39 0.68 0.30 -0.55 8.50 8.54 1xkvA1 CYS 269 HA -0.18 0.09 0.83 -0.75 4.58 4.56 1xkvA1 CYS 269 HB2 -0.80 0.06 -0.04 -0.04 2.97 2.15 1xkvA1 CYS 269 HB3 -0.22 -0.08 -0.02 -0.04 2.97 2.61 1xkvA1 TYR 270 H -0.05 0.17 -0.02 -0.55 8.29 7.83 1xkvA1 TYR 270 HA -0.13 0.26 0.75 -0.75 4.56 4.69 1xkvA1 TYR 270 HB2 -0.04 0.02 -0.16 -0.04 3.06 2.84 1xkvA1 TYR 270 HB3 -0.05 -0.01 0.12 -0.04 2.98 3.00 1xkvA1 TYR 270 HD2 0.06 0.06 -0.10 -0.04 7.15 7.14 1xkvA1 TYR 270 HE2 -0.11 -0.03 -0.11 -0.04 6.85 6.56 1xkvA1 ALA 271 H -0.15 0.53 0.08 -0.55 8.40 8.32 1xkvA1 ALA 271 HA -0.08 0.10 0.74 -0.75 4.34 4.35 1xkvA1 ALA 271 HB3 0.03 0.03 -0.01 -0.04 1.41 1.42 1xkvA1 LYS 272 H -0.04 0.08 0.19 -0.55 8.42 8.10 1xkvA1 LYS 272 HA -0.05 0.30 0.66 -0.75 4.32 4.48 1xkvA1 LYS 272 HB2 0.00 -0.04 0.12 -0.04 1.87 1.91 1xkvA1 LYS 272 HB3 0.01 0.05 0.11 -0.04 1.79 1.91 1xkvA1 LYS 272 HG2 -0.05 0.06 0.02 -0.04 1.46 1.45 1xkvA1 LYS 272 HG3 -0.02 -0.06 0.12 -0.04 1.46 1.47 1xkvA1 LYS 272 HD2 0.01 -0.08 0.05 -0.04 1.69 1.63 1xkvA1 LYS 272 HD3 0.02 0.06 0.03 -0.04 1.68 1.74 1xkvA1 LYS 272 HE2 0.03 0.04 0.01 -0.04 2.99 3.03 1xkvA1 LYS 272 HE3 0.04 0.00 0.03 -0.04 2.99 3.02 1xkvA1 VAL 273 H 0.07 0.56 0.11 -0.55 8.24 8.43 1xkvA1 VAL 273 HA 0.08 0.23 0.91 -0.75 4.13 4.60 1xkvA1 VAL 273 HB 0.35 -0.06 -0.00 -0.04 2.12 2.37 1xkvA1 VAL 273 HG13 0.13 0.03 -0.42 -0.04 0.97 0.67 1xkvA1 VAL 273 HG23 0.27 0.02 -0.41 -0.04 0.95 0.78 1xkvA1 ILE 274 H 0.08 0.10 0.04 -0.55 8.25 7.92 1xkvA1 ILE 274 HA 0.15 0.17 0.50 -0.75 4.18 4.24 1xkvA1 ILE 274 HB 0.06 0.10 0.22 -0.04 1.89 2.24 1xkvA1 ILE 274 HG12 0.05 -0.06 0.07 -0.04 1.49 1.50 1xkvA1 ILE 274 HG13 0.07 -0.00 -0.06 -0.04 1.21 1.18 1xkvA1 ILE 274 HG23 0.05 -0.03 0.02 -0.04 0.93 0.93 1xkvA1 ILE 274 HD13 0.06 0.04 -0.15 -0.04 0.88 0.79 1xkvA1 ARG 275 H 0.19 0.75 0.26 -0.55 8.46 9.10 1xkvA1 ARG 275 HA 0.16 -0.11 0.08 -0.75 4.34 3.72 1xkvA1 ARG 275 HB2 0.06 0.23 -0.17 -0.04 1.90 1.98 1xkvA1 ARG 275 HB3 0.06 -0.06 0.14 -0.04 1.80 1.90 1xkvA1 ARG 275 HG2 0.07 -0.06 0.05 -0.04 1.67 1.69 1xkvA1 ARG 275 HG3 0.07 -0.01 -0.11 -0.04 1.67 1.59 1xkvA1 ARG 275 HD2 0.04 -0.02 -0.01 -0.04 3.22 3.18 1xkvA1 ARG 275 HD3 0.04 -0.01 -0.01 -0.04 3.22 3.20 1xkvA1 LEU 276 H 0.22 0.46 -0.33 -0.55 8.37 8.17 1xkvA1 LEU 276 HA -0.01 0.01 0.30 -0.75 4.35 3.90 1xkvA1 LEU 276 HB2 -0.00 0.07 0.01 -0.04 1.64 1.68 1xkvA1 LEU 276 HB3 -0.33 -0.04 0.01 -0.04 1.64 1.23 1xkvA1 LEU 276 HG -0.21 -0.05 -0.27 -0.04 1.64 1.08 1xkvA1 LEU 276 HD13 -0.06 -0.01 -0.04 -0.04 0.93 0.78 1xkvA1 LEU 276 HD23 -0.66 -0.00 -0.22 -0.04 0.89 -0.03 1xkvA1 SER 277 H -0.08 0.17 0.16 -0.55 8.46 8.16 1xkvA1 SER 277 HA -0.32 0.23 0.65 -0.75 4.49 4.29 1xkvA1 SER 277 HB2 -0.14 -0.01 0.09 -0.04 3.95 3.85 1xkvA1 SER 277 HB3 -0.01 0.19 -0.24 -0.04 3.93 3.83 1xkvA1 PRO 278 HA -0.42 0.11 0.29 -0.51 4.44 3.91 1xkvA1 PRO 278 HB2 -0.34 0.02 -0.01 -0.04 2.28 1.90 1xkvA1 PRO 278 HB3 -0.42 0.09 0.04 -0.04 2.02 1.68 1xkvA1 PRO 278 HG2 -0.59 0.06 0.05 -0.04 2.03 1.51 1xkvA1 PRO 278 HG3 -2.39 0.10 0.00 -0.04 2.03 -0.30 1xkvA1 PRO 278 HD2 -0.40 0.07 0.18 -0.04 3.68 3.50 1xkvA1 PRO 278 HD3 -0.78 0.20 0.17 -0.04 3.65 3.20 1xkvA1 GLU 279 H -0.28 0.06 -0.21 -0.55 8.60 7.63 1xkvA1 GLU 279 HA -0.21 0.12 0.40 -0.75 4.29 3.84 1xkvA1 GLU 279 HB2 -0.44 -0.07 0.05 -0.04 2.09 1.59 1xkvA1 GLU 279 HB3 -0.46 0.06 -0.04 -0.04 1.99 1.51 1xkvA1 GLU 279 HG2 -0.20 0.02 0.00 -0.04 2.34 2.12 1xkvA1 GLU 279 HG3 -0.18 0.04 0.00 -0.04 2.34 2.16 1xkvA1 HIS 280 H -0.18 -0.01 -0.20 -0.55 8.41 7.48 1xkvA1 HIS 280 HA -0.07 0.20 0.71 -0.75 4.63 4.72 1xkvA1 HIS 280 HB2 -0.07 -0.03 0.07 -0.04 3.26 3.20 1xkvA1 HIS 280 HB3 -0.05 0.03 0.00 -0.04 3.20 3.14 1xkvA1 HIS 280 HD2 -0.05 0.05 -0.03 -0.04 6.97 6.89 1xkvA1 HIS 280 HE1 -0.03 0.00 -0.03 -0.04 7.75 7.65 1xkvA1 GLU 281 H -0.04 0.48 -0.06 -0.55 8.60 8.44 1xkvA1 GLU 281 HA -0.02 0.24 0.87 -0.75 4.29 4.62 1xkvA1 GLU 281 HB2 -0.03 -0.02 0.15 -0.04 2.09 2.14 1xkvA1 GLU 281 HB3 -0.02 -0.14 0.13 -0.04 1.99 1.92 1xkvA1 GLU 281 HG2 -0.01 0.02 -0.04 -0.04 2.34 2.26 1xkvA1 GLU 281 HG3 -0.01 0.10 -0.08 -0.04 2.34 2.31 1xkvA1 PRO 282 HA -0.06 0.02 0.44 -0.51 4.44 4.33 1xkvA1 PRO 282 HB2 -0.06 -0.02 -0.01 -0.04 2.28 2.15 1xkvA1 PRO 282 HB3 -0.09 0.23 0.14 -0.04 2.02 2.26 1xkvA1 PRO 282 HG2 -0.05 -0.11 0.04 -0.04 2.03 1.87 1xkvA1 PRO 282 HG3 -0.06 0.09 0.02 -0.04 2.03 2.04 1xkvA1 PRO 282 HD2 -0.04 0.23 -0.24 -0.04 3.68 3.59 1xkvA1 PRO 282 HD3 -0.08 0.29 -0.49 -0.04 3.65 3.33 1xkvA1 LEU 283 H -0.04 0.17 -0.18 -0.55 8.37 7.77 1xkvA1 LEU 283 HA -0.05 0.12 0.40 -0.75 4.35 4.07 1xkvA1 LEU 283 HB2 -0.03 -0.01 0.00 -0.04 1.64 1.56 1xkvA1 LEU 283 HB3 -0.04 0.03 -0.02 -0.04 1.64 1.56 1xkvA1 LEU 283 HG -0.04 0.02 -0.00 -0.04 1.64 1.58 1xkvA1 LEU 283 HD13 -0.03 0.01 -0.04 -0.04 0.93 0.82 1xkvA1 LEU 283 HD23 -0.04 -0.01 -0.06 -0.04 0.89 0.74 1xkvA1 ILE 284 H -0.03 0.10 -0.23 -0.55 8.25 7.54 1xkvA1 ILE 284 HA -0.06 0.10 0.34 -0.75 4.18 3.80 1xkvA1 ILE 284 HB -0.02 0.05 0.03 -0.04 1.89 1.91 1xkvA1 ILE 284 HG12 0.10 0.03 -0.08 -0.04 1.49 1.49 1xkvA1 ILE 284 HG13 0.01 -0.06 -0.05 -0.04 1.21 1.07 1xkvA1 ILE 284 HG23 0.07 0.01 -0.20 -0.04 0.93 0.77 1xkvA1 ILE 284 HD13 0.01 0.00 -0.06 -0.04 0.88 0.80 1xkvA1 TYR 285 H 0.00 0.62 -0.19 -0.55 8.29 8.18 1xkvA1 TYR 285 HA -0.34 0.01 0.25 -0.75 4.56 3.73 1xkvA1 TYR 285 HB2 -0.27 0.01 -0.22 -0.04 3.06 2.53 1xkvA1 TYR 285 HB3 -0.18 0.10 -0.03 -0.04 2.98 2.82 1xkvA1 TYR 285 HD2 -0.45 0.02 -0.32 -0.04 7.15 6.36 1xkvA1 TYR 285 HE2 -0.45 0.02 -0.09 -0.04 6.85 6.29 1xkvA1 LYS 286 H -0.02 0.48 -0.27 -0.55 8.42 8.06 1xkvA1 LYS 286 HA -0.08 0.04 0.40 -0.75 4.32 3.93 1xkvA1 LYS 286 HB2 -0.03 -0.01 0.10 -0.04 1.87 1.89 1xkvA1 LYS 286 HB3 -0.08 0.07 0.12 -0.04 1.79 1.85 1xkvA1 LYS 286 HG2 -0.12 0.09 -0.18 -0.04 1.46 1.21 1xkvA1 LYS 286 HG3 -0.10 -0.03 0.04 -0.04 1.46 1.33 1xkvA1 LYS 286 HD2 -0.08 -0.03 -0.02 -0.04 1.69 1.53 1xkvA1 LYS 286 HD3 -0.05 -0.05 -0.01 -0.04 1.68 1.53 1xkvA1 LYS 286 HE2 -0.06 -0.02 -0.01 -0.04 2.99 2.86 1xkvA1 LYS 286 HE3 -0.08 0.10 -0.02 -0.04 2.99 2.95 1xkvA1 ALA 287 H -0.22 0.43 -0.22 -0.55 8.40 7.84 1xkvA1 ALA 287 HA -0.23 0.11 0.35 -0.75 4.34 3.82 1xkvA1 ALA 287 HB3 -0.82 -0.01 -0.10 -0.04 1.41 0.43 1xkvA1 SER 288 H -0.26 0.43 -0.43 -0.55 8.46 7.66 1xkvA1 SER 288 HA 0.06 0.05 0.43 -0.75 4.49 4.27 1xkvA1 SER 288 HB2 -0.23 0.05 -0.05 -0.04 3.95 3.68 1xkvA1 SER 288 HB3 0.16 -0.11 -0.03 -0.04 3.93 3.90 1xkvA1 ASN 289 H -0.17 0.32 -0.55 -0.55 8.53 7.59 1xkvA1 ASN 289 HA 0.04 0.15 0.89 -0.75 4.76 5.09 1xkvA1 ASN 289 HB2 -0.24 0.11 0.14 -0.04 2.88 2.85 1xkvA1 ASN 289 HB3 -0.04 -0.08 0.18 -0.04 2.79 2.81 1xkvA1 ASN 289 HD21 -1.48 -0.16 -0.11 -0.04 7.03 5.23 1xkvA1 ASN 289 HD22 -1.20 0.67 0.03 -0.04 7.74 7.20 1xkvA1 GLN 290 H 0.03 0.32 -0.29 -0.55 8.47 7.98 1xkvA1 GLN 290 HA 0.01 0.31 0.60 -0.75 4.36 4.52 1xkvA1 GLN 290 HB2 -0.10 -0.12 0.13 -0.04 2.15 2.01 1xkvA1 GLN 290 HB3 -0.14 0.09 -0.06 -0.04 2.02 1.87 1xkvA1 GLN 290 HG2 -0.15 0.07 -0.22 -0.04 2.40 2.06 1xkvA1 GLN 290 HG3 -0.24 0.02 -0.21 -0.04 2.39 1.92 1xkvA1 GLN 290 HE21 -0.29 -0.02 -0.04 -0.04 6.97 6.58 1xkvA1 GLN 290 HE22 -0.24 0.31 -0.05 -0.04 7.69 7.66 1xkvA1 PHE 291 H 0.18 0.11 0.15 -0.55 8.34 8.23 1xkvA1 PHE 291 HA 0.04 0.16 0.27 -0.75 4.62 4.34 1xkvA1 PHE 291 HB2 0.01 0.02 0.15 -0.04 3.15 3.29 1xkvA1 PHE 291 HB3 0.01 -0.01 0.08 -0.04 3.06 3.10 1xkvA1 PHE 291 HD2 0.03 0.06 -0.04 -0.04 7.28 7.29 1xkvA1 PHE 291 HE2 0.02 -0.05 -0.05 -0.04 7.38 7.26 1xkvA1 PHE 291 HZ 0.02 -0.05 0.01 -0.04 7.32 7.25 1xkvA1 GLU 292 H -0.69 0.18 0.12 -0.55 8.60 7.67 1xkvA1 GLU 292 HA -0.34 -0.09 0.33 -0.75 4.29 3.43 1xkvA1 GLU 292 HB2 0.28 0.35 0.53 -0.04 2.09 3.21 1xkvA1 GLU 292 HB3 -0.02 -0.06 0.11 -0.04 1.99 1.98 1xkvA1 GLU 292 HG2 0.03 -0.14 -0.03 -0.04 2.34 2.17 1xkvA1 GLU 292 HG3 0.19 -0.12 -0.52 -0.04 2.34 1.84 1xkvA1 ALA 293 H 0.11 0.38 -0.33 -0.55 8.40 8.01 1xkvA1 ALA 293 HA 0.07 0.30 0.71 -0.75 4.34 4.67 1xkvA1 ALA 293 HB3 0.16 0.04 0.07 -0.04 1.41 1.63 1xkvA1 ILE 294 H 0.08 0.59 0.43 -0.55 8.25 8.80 1xkvA1 ILE 294 HA -0.07 0.23 1.04 -0.75 4.18 4.63 1xkvA1 ILE 294 HB 0.10 -0.13 0.17 -0.04 1.89 2.00 1xkvA1 ILE 294 HG12 -0.01 -0.01 -0.11 -0.04 1.49 1.32 1xkvA1 ILE 294 HG13 0.03 0.23 -0.17 -0.04 1.21 1.26 1xkvA1 ILE 294 HG23 -0.25 -0.02 -0.18 -0.04 0.93 0.44 1xkvA1 ILE 294 HD13 0.29 -0.05 -0.11 -0.04 0.88 0.96 1xkvA1 LEU 295 H -0.11 0.87 0.29 -0.55 8.37 8.87 1xkvA1 LEU 295 HA 0.02 0.26 1.01 -0.75 4.35 4.88 1xkvA1 LEU 295 HB2 -0.12 -0.07 0.09 -0.04 1.64 1.50 1xkvA1 LEU 295 HB3 -0.09 -0.04 -0.03 -0.04 1.64 1.44 1xkvA1 LEU 295 HG 0.01 0.01 -0.24 -0.04 1.64 1.38 1xkvA1 LEU 295 HD13 -0.09 0.01 -0.14 -0.04 0.93 0.66 1xkvA1 LEU 295 HD23 0.22 0.08 -0.17 -0.04 0.89 0.97 1xkvA1 GLU 296 H -0.02 0.69 0.24 -0.55 8.60 8.96 1xkvA1 GLU 296 HA -0.23 0.08 0.76 -0.75 4.29 4.15 1xkvA1 GLU 296 HB2 -0.03 0.02 -0.02 -0.04 2.09 2.03 1xkvA1 GLU 296 HB3 0.04 -0.06 0.18 -0.04 1.99 2.10 1xkvA1 GLU 296 HG2 0.09 0.02 -0.19 -0.04 2.34 2.22 1xkvA1 GLU 296 HG3 -0.06 0.01 -0.10 -0.04 2.34 2.16 1xkvA1 ASN 297 H -0.13 0.76 0.37 -0.55 8.53 8.99 1xkvA1 ASN 297 HA -0.05 0.07 0.43 -0.75 4.76 4.45 1xkvA1 ASN 297 HB2 0.02 0.22 -0.13 -0.04 2.88 2.94 1xkvA1 ASN 297 HB3 0.00 -0.05 0.08 -0.04 2.79 2.78 1xkvA1 ASN 297 HD21 0.19 -0.00 -0.14 -0.04 7.03 7.03 1xkvA1 ASN 297 HD22 0.14 0.16 -0.23 -0.04 7.74 7.76 1xkvA1 VAL 298 H -0.11 0.09 -0.48 -0.55 8.24 7.20 1xkvA1 VAL 298 HA -0.09 0.14 0.50 -0.75 4.13 3.93 1xkvA1 VAL 298 HB -0.33 0.02 -0.07 -0.04 2.12 1.70 1xkvA1 VAL 298 HG13 -0.08 0.01 -0.20 -0.04 0.97 0.65 1xkvA1 VAL 298 HG23 -0.26 0.00 -0.32 -0.04 0.95 0.33 1xkvA1 VAL 299 H -0.15 0.25 0.17 -0.55 8.24 7.97 1xkvA1 VAL 299 HA -0.10 0.17 0.72 -0.75 4.13 4.17 1xkvA1 VAL 299 HB -0.09 0.03 0.20 -0.04 2.12 2.21 1xkvA1 VAL 299 HG13 -0.07 -0.01 -0.16 -0.04 0.97 0.69 1xkvA1 VAL 299 HG23 -0.05 0.01 -0.03 -0.04 0.95 0.85 1xkvA1 VAL 300 H -0.10 0.28 0.08 -0.55 8.24 7.95 1xkvA1 VAL 300 HA -0.17 0.13 0.89 -0.75 4.13 4.23 1xkvA1 VAL 300 HB -0.17 0.02 -0.35 -0.04 2.12 1.57 1xkvA1 VAL 300 HG13 -0.09 0.01 -0.16 -0.04 0.97 0.69 1xkvA1 VAL 300 HG23 -0.09 0.04 -0.51 -0.04 0.95 0.35 1xkvA1 ASN 301 H -0.09 0.62 0.14 -0.55 8.53 8.65 1xkvA1 ASN 301 HA -0.05 0.12 0.51 -0.75 4.76 4.58 1xkvA1 ASN 301 HB2 -0.05 0.10 0.14 -0.04 2.88 3.03 1xkvA1 ASN 301 HB3 -0.05 -0.20 0.20 -0.04 2.79 2.69 1xkvA1 ASN 301 HD21 -0.03 0.03 0.03 -0.04 7.03 7.03 1xkvA1 ASN 301 HD22 -0.03 0.06 0.03 -0.04 7.74 7.76 1xkvA1 PRO 302 HA -0.03 0.15 0.39 -0.51 4.44 4.44 1xkvA1 PRO 302 HB2 -0.02 0.05 0.01 -0.04 2.28 2.28 1xkvA1 PRO 302 HB3 -0.03 0.08 0.12 -0.04 2.02 2.15 1xkvA1 PRO 302 HG2 -0.02 -0.06 0.11 -0.04 2.03 2.01 1xkvA1 PRO 302 HG3 -0.02 0.07 0.10 -0.04 2.03 2.13 1xkvA1 PRO 302 HD2 -0.03 -0.00 0.28 -0.04 3.68 3.88 1xkvA1 PRO 302 HD3 -0.04 0.28 0.29 -0.04 3.65 4.14 1xkvA1 GLU 303 H -0.03 0.01 -0.17 -0.55 8.60 7.87 1xkvA1 GLU 303 HA -0.02 0.27 0.81 -0.75 4.29 4.60 1xkvA1 GLU 303 HB2 -0.02 -0.07 0.08 -0.04 2.09 2.03 1xkvA1 GLU 303 HB3 -0.02 0.05 -0.01 -0.04 1.99 1.97 1xkvA1 GLU 303 HG2 -0.02 -0.05 -0.04 -0.04 2.34 2.19 1xkvA1 GLU 303 HG3 -0.01 0.01 -0.00 -0.04 2.34 2.29 1xkvA1 SER 304 H -0.03 -0.02 -0.03 -0.55 8.46 7.82 1xkvA1 SER 304 HA -0.03 0.23 0.68 -0.75 4.49 4.61 1xkvA1 SER 304 HB2 -0.07 0.06 0.10 -0.04 3.95 3.99 1xkvA1 SER 304 HB3 -0.04 -0.01 0.06 -0.04 3.93 3.90 1xkvA1 ARG 305 H -0.04 0.25 -0.29 -0.55 8.46 7.84 1xkvA1 ARG 305 HA -0.04 0.20 0.19 -0.75 4.34 3.94 1xkvA1 ARG 305 HB2 0.01 0.11 -0.16 -0.04 1.90 1.82 1xkvA1 ARG 305 HB3 0.00 -0.09 0.22 -0.04 1.80 1.89 1xkvA1 ARG 305 HG2 -0.01 0.02 -0.34 -0.04 1.67 1.30 1xkvA1 ARG 305 HG3 -0.00 0.03 -0.07 -0.04 1.67 1.58 1xkvA1 ARG 305 HD2 -0.03 0.03 -0.05 -0.04 3.22 3.14 1xkvA1 ARG 305 HD3 -0.03 0.06 -0.06 -0.04 3.22 3.15 1xkvA1 ARG 306 H -0.06 -0.05 -0.33 -0.55 8.46 7.47 1xkvA1 ARG 306 HA -0.02 0.14 0.71 -0.75 4.34 4.41 1xkvA1 ARG 306 HB2 -0.06 -0.12 0.05 -0.04 1.90 1.72 1xkvA1 ARG 306 HB3 -0.04 0.08 -0.03 -0.04 1.80 1.78 1xkvA1 ARG 306 HG2 -0.14 0.07 -0.12 -0.04 1.67 1.44 1xkvA1 ARG 306 HG3 -0.11 -0.03 -0.01 -0.04 1.67 1.48 1xkvA1 ARG 306 HD2 -0.21 0.00 0.02 -0.04 3.22 2.99 1xkvA1 ARG 306 HD3 -0.32 0.04 -0.00 -0.04 3.22 2.90 1xkvA1 VAL 307 H -0.07 0.20 0.14 -0.55 8.24 7.96 1xkvA1 VAL 307 HA -0.34 0.11 0.59 -0.75 4.13 3.73 1xkvA1 VAL 307 HB -0.85 -0.00 0.08 -0.04 2.12 1.31 1xkvA1 VAL 307 HG13 -1.70 -0.00 -0.28 -0.04 0.97 -1.05 1xkvA1 VAL 307 HG23 -0.30 0.03 -0.08 -0.04 0.95 0.56 1xkvA1 GLN 308 H -0.30 0.79 0.28 -0.55 8.47 8.70 1xkvA1 GLN 308 HA -0.08 0.09 0.71 -0.75 4.36 4.33 1xkvA1 GLN 308 HB2 -0.11 0.00 0.24 -0.04 2.15 2.24 1xkvA1 GLN 308 HB3 -0.04 -0.07 0.10 -0.04 2.02 1.97 1xkvA1 GLN 308 HG2 -0.11 0.03 -0.10 -0.04 2.40 2.18 1xkvA1 GLN 308 HG3 -0.06 -0.02 -0.06 -0.04 2.39 2.21 1xkvA1 GLN 308 HE21 -0.04 -0.02 -0.18 -0.04 6.97 6.69 1xkvA1 GLN 308 HE22 -0.09 0.25 -0.22 -0.04 7.69 7.59 1xkvA1 TRP 309 H 0.01 0.33 0.02 -0.55 7.97 7.78 1xkvA1 TRP 309 HA 0.03 0.11 0.34 -0.75 4.62 4.35 1xkvA1 TRP 309 HB2 0.08 0.03 0.08 -0.04 3.23 3.38 1xkvA1 TRP 309 HB3 0.08 -0.03 0.11 -0.04 3.23 3.34 1xkvA1 TRP 309 HD1 0.14 -0.03 0.07 -0.04 7.22 7.36 1xkvA1 TRP 309 HE1 0.19 -0.01 0.00 -0.04 10.20 10.33 1xkvA1 TRP 309 HE3 0.04 0.09 -0.03 -0.04 7.59 7.65 1xkvA1 TRP 309 HZ2 -0.15 0.06 -0.09 -0.04 7.44 7.21 1xkvA1 TRP 309 HZ3 -0.01 -0.01 -0.15 -0.04 7.13 6.92 1xkvA1 TRP 309 HH2 -0.09 0.12 -0.15 -0.04 7.19 7.03 1xkvA1 ASP 310 H 0.15 0.08 -0.17 -0.55 8.40 7.92 1xkvA1 ASP 310 HA 0.13 0.06 0.72 -0.75 4.63 4.78 1xkvA1 ASP 310 HB2 0.07 -0.01 0.00 -0.04 2.71 2.73 1xkvA1 ASP 310 HB3 0.07 0.04 0.13 -0.04 2.70 2.89 1xkvA1 ASP 311 H 0.03 0.30 -0.28 -0.55 8.40 7.90 1xkvA1 ASP 311 HA 0.01 0.05 0.60 -0.75 4.63 4.54 1xkvA1 ASP 311 HB2 -0.01 -0.03 0.10 -0.04 2.71 2.72 1xkvA1 ASP 311 HB3 -0.04 0.09 0.24 -0.04 2.70 2.95 1xkvA1 ASP 312 H 0.01 0.19 0.19 -0.55 8.40 8.24 1xkvA1 ASP 312 HA 0.01 0.37 0.86 -0.75 4.63 5.12 1xkvA1 ASP 312 HB2 0.01 -0.10 -0.16 -0.04 2.71 2.41 1xkvA1 ASP 312 HB3 0.02 0.06 0.01 -0.04 2.70 2.75 1xkvA1 SER 313 H -0.01 0.06 -0.31 -0.55 8.46 7.65 1xkvA1 SER 313 HA -0.01 0.06 0.30 -0.75 4.49 4.09 1xkvA1 SER 313 HB2 -0.02 -0.00 0.01 -0.04 3.95 3.90 1xkvA1 SER 313 HB3 -0.01 0.05 -0.02 -0.04 3.93 3.90 1xkvA1 LYS 314 H -0.02 0.11 -0.23 -0.55 8.42 7.72 1xkvA1 LYS 314 HA -0.01 0.11 0.62 -0.75 4.32 4.28 1xkvA1 LYS 314 HB2 -0.02 0.26 0.09 -0.04 1.87 2.16 1xkvA1 LYS 314 HB3 -0.01 -0.11 0.03 -0.04 1.79 1.67 1xkvA1 LYS 314 HG2 -0.02 -0.01 -0.07 -0.04 1.46 1.32 1xkvA1 LYS 314 HG3 -0.03 -0.08 -0.08 -0.04 1.46 1.23 1xkvA1 LYS 314 HD2 -0.04 0.20 -0.18 -0.04 1.69 1.63 1xkvA1 LYS 314 HD3 -0.02 -0.13 -0.01 -0.04 1.68 1.48 1xkvA1 LYS 314 HE2 -0.03 -0.03 -0.06 -0.04 2.99 2.83 1xkvA1 LYS 314 HE3 -0.05 -0.03 -0.10 -0.04 2.99 2.77 1xkvA1 THR 315 H -0.00 0.18 -0.14 -0.55 8.28 7.77 1xkvA1 THR 315 HA -0.00 0.10 0.35 -0.75 4.39 4.08 1xkvA1 THR 315 HB 0.00 0.27 0.02 -0.04 4.32 4.57 1xkvA1 THR 315 HG23 0.02 -0.01 -0.40 -0.04 1.22 0.80 1xkvA1 GLU 316 H 0.01 0.19 0.17 -0.55 8.60 8.42 1xkvA1 GLU 316 HA 0.02 0.14 0.72 -0.75 4.29 4.42 1xkvA1 GLU 316 HB2 0.01 0.02 0.13 -0.04 2.09 2.21 1xkvA1 GLU 316 HB3 0.02 0.03 0.02 -0.04 1.99 2.01 1xkvA1 GLU 316 HG2 0.03 -0.01 0.16 -0.04 2.34 2.48 1xkvA1 GLU 316 HG3 0.02 0.01 0.06 -0.04 2.34 2.39 1xkvA1 ASN 317 H 0.01 0.02 -0.14 -0.55 8.53 7.87 1xkvA1 ASN 317 HA 0.03 0.16 0.65 -0.75 4.76 4.84 1xkvA1 ASN 317 HB2 0.01 -0.06 0.08 -0.04 2.88 2.88 1xkvA1 ASN 317 HB3 0.01 0.12 0.16 -0.04 2.79 3.04 1xkvA1 ASN 317 HD21 0.22 -0.15 0.05 -0.04 7.03 7.11 1xkvA1 ASN 317 HD22 -0.06 0.64 0.29 -0.04 7.74 8.57 1xkvA1 THR 318 H 0.04 0.20 -0.60 -0.55 8.28 7.36 1xkvA1 THR 318 HA 0.03 0.19 0.41 -0.75 4.39 4.27 1xkvA1 THR 318 HB 0.04 0.03 -0.13 -0.04 4.32 4.22 1xkvA1 THR 318 HG23 0.01 0.06 -0.16 -0.04 1.22 1.09 1xkvA1 ARG 319 H 0.01 0.39 0.31 -0.55 8.46 8.62 1xkvA1 ARG 319 HA -0.08 0.31 1.09 -0.75 4.34 4.90 1xkvA1 ARG 319 HB2 -0.12 -0.13 -0.06 -0.04 1.90 1.54 1xkvA1 ARG 319 HB3 -0.71 0.03 -0.12 -0.04 1.80 0.96 1xkvA1 ARG 319 HG2 0.01 0.16 -0.12 -0.04 1.67 1.68 1xkvA1 ARG 319 HG3 -0.28 -0.15 -0.11 -0.04 1.67 1.09 1xkvA1 ARG 319 HD2 -0.12 0.11 -0.48 -0.04 3.22 2.69 1xkvA1 ARG 319 HD3 -0.02 -0.00 -0.16 -0.04 3.22 3.00 1xkvA1 SER 320 H -0.05 0.66 0.22 -0.55 8.46 8.74 1xkvA1 SER 320 HA 0.12 0.33 1.13 -0.75 4.49 5.30 1xkvA1 SER 320 HB2 0.22 -0.02 -0.13 -0.04 3.95 3.98 1xkvA1 SER 320 HB3 0.18 -0.07 0.01 -0.04 3.93 4.00 1xkvA1 SER 321 H 0.13 0.67 0.37 -0.55 8.46 9.08 1xkvA1 SER 321 HA -0.05 0.37 1.16 -0.75 4.49 5.22 1xkvA1 SER 321 HB2 0.51 -0.08 0.03 -0.04 3.95 4.36 1xkvA1 SER 321 HB3 0.25 -0.05 0.20 -0.04 3.93 4.29 1xkvA1 TYR 322 H -0.50 0.49 0.30 -0.55 8.29 8.03 1xkvA1 TYR 322 HA -0.24 0.16 0.49 -0.75 4.56 4.21 1xkvA1 TYR 322 HB2 -0.58 0.11 0.00 -0.04 3.06 2.55 1xkvA1 TYR 322 HB3 -0.12 0.08 -0.09 -0.04 2.98 2.80 1xkvA1 TYR 322 HD2 -0.04 0.11 -0.50 -0.04 7.15 6.67 1xkvA1 TYR 322 HE2 -0.01 -0.03 -0.21 -0.04 6.85 6.56 1xkvA1 PRO 323 HA -0.12 0.40 0.78 -0.51 4.44 4.99 1xkvA1 PRO 323 HB2 -0.03 -0.07 0.16 -0.04 2.28 2.30 1xkvA1 PRO 323 HB3 -0.08 0.14 0.23 -0.04 2.02 2.27 1xkvA1 PRO 323 HG2 -0.25 -0.05 0.08 -0.04 2.03 1.77 1xkvA1 PRO 323 HG3 -0.08 0.04 0.08 -0.04 2.03 2.03 1xkvA1 PRO 323 HD2 -0.82 0.13 0.15 -0.04 3.68 3.11 1xkvA1 PRO 323 HD3 -0.22 0.14 0.12 -0.04 3.65 3.65 1xkvA1 ILE 324 H -0.03 0.82 0.39 -0.55 8.25 8.89 1xkvA1 ILE 324 HA 0.11 -0.01 0.25 -0.75 4.18 3.77 1xkvA1 ILE 324 HB -0.01 -0.00 -0.23 -0.04 1.89 1.61 1xkvA1 ILE 324 HG12 0.03 0.03 -0.11 -0.04 1.49 1.40 1xkvA1 ILE 324 HG13 0.05 -0.10 -0.07 -0.04 1.21 1.05 1xkvA1 ILE 324 HG23 0.01 0.05 -0.14 -0.04 0.93 0.81 1xkvA1 ILE 324 HD13 0.01 0.01 -0.15 -0.04 0.88 0.71 1xkvA1 ALA 325 H 0.05 0.08 -0.45 -0.55 8.40 7.53 1xkvA1 ALA 325 HA 0.05 0.13 0.34 -0.75 4.34 4.11 1xkvA1 ALA 325 HB3 0.08 -0.01 0.03 -0.04 1.41 1.48 1xkvA1 HIS 326 H 0.19 0.57 -0.44 -0.55 8.41 8.18 1xkvA1 HIS 326 HA -0.05 0.04 0.41 -0.75 4.63 4.28 1xkvA1 HIS 326 HB2 -0.08 0.10 -0.03 -0.04 3.26 3.20 1xkvA1 HIS 326 HB3 -0.26 -0.09 0.03 -0.04 3.20 2.84 1xkvA1 HIS 326 HD2 0.02 -0.11 -0.18 -0.04 6.97 6.65 1xkvA1 HIS 326 HE1 0.01 -0.01 -0.18 -0.04 7.75 7.52 1xkvA1 LEU 327 H 0.08 0.52 -0.39 -0.55 8.37 8.03 1xkvA1 LEU 327 HA -0.03 0.02 0.64 -0.75 4.35 4.22 1xkvA1 LEU 327 HB2 0.05 0.25 0.01 -0.04 1.64 1.90 1xkvA1 LEU 327 HB3 0.01 -0.10 -0.18 -0.04 1.64 1.33 1xkvA1 LEU 327 HG 0.13 0.00 -0.18 -0.04 1.64 1.56 1xkvA1 LEU 327 HD13 0.09 -0.01 -0.14 -0.04 0.93 0.83 1xkvA1 LEU 327 HD23 -0.01 -0.00 -0.18 -0.04 0.89 0.65 1xkvA1 GLU 328 H -0.03 0.04 0.07 -0.55 8.60 8.14 1xkvA1 GLU 328 HA -0.01 0.24 0.60 -0.75 4.29 4.36 1xkvA1 GLU 328 HB2 -0.03 0.05 0.03 -0.04 2.09 2.10 1xkvA1 GLU 328 HB3 -0.03 -0.08 0.09 -0.04 1.99 1.94 1xkvA1 GLU 328 HG2 -0.02 -0.01 -0.14 -0.04 2.34 2.13 1xkvA1 GLU 328 HG3 -0.02 0.04 0.05 -0.04 2.34 2.36 1xkvA1 ASN 329 H -0.02 0.02 -0.05 -0.55 8.53 7.93 1xkvA1 ASN 329 HA -0.01 0.18 0.63 -0.75 4.76 4.81 1xkvA1 ASN 329 HB2 -0.02 -0.03 0.05 -0.04 2.88 2.84 1xkvA1 ASN 329 HB3 -0.02 -0.05 0.15 -0.04 2.79 2.83 1xkvA1 ASN 329 HD21 -0.02 0.06 -0.42 -0.04 7.03 6.60 1xkvA1 ASN 329 HD22 -0.03 -0.09 -0.13 -0.04 7.74 7.45 1xkvA1 VAL 330 H -0.00 0.48 0.02 -0.55 8.24 8.19 1xkvA1 VAL 330 HA 0.00 0.06 0.97 -0.75 4.13 4.41 1xkvA1 VAL 330 HB 0.02 0.13 -0.05 -0.04 2.12 2.17 1xkvA1 VAL 330 HG13 0.02 -0.03 -0.47 -0.04 0.97 0.45 1xkvA1 VAL 330 HG23 0.01 0.01 -0.33 -0.04 0.95 0.60 1xkvA1 VAL 331 H 0.02 0.79 0.13 -0.55 8.24 8.63 1xkvA1 VAL 331 HA 0.01 0.06 0.62 -0.75 4.13 4.06 1xkvA1 VAL 331 HB 0.03 0.02 0.15 -0.04 2.12 2.28 1xkvA1 VAL 331 HG13 0.02 -0.04 -0.07 -0.04 0.97 0.83 1xkvA1 VAL 331 HG23 0.01 0.02 -0.28 -0.04 0.95 0.66 1xkvA1 GLU 332 H 0.00 0.22 0.17 -0.55 8.60 8.44 1xkvA1 GLU 332 HA 0.00 0.09 0.27 -0.75 4.29 3.90 1xkvA1 GLU 332 HB2 -0.00 0.01 0.20 -0.04 2.09 2.25 1xkvA1 GLU 332 HB3 -0.01 -0.01 0.05 -0.04 1.99 1.98 1xkvA1 GLU 332 HG2 -0.01 -0.02 0.02 -0.04 2.34 2.28 1xkvA1 GLU 332 HG3 -0.01 0.03 0.05 -0.04 2.34 2.37 1xkvA1 SER 333 H 0.00 0.03 -0.13 -0.55 8.46 7.82 1xkvA1 SER 333 HA -0.04 0.14 0.48 -0.75 4.49 4.32 1xkvA1 SER 333 HB2 -0.00 0.04 0.09 -0.04 3.95 4.03 1xkvA1 SER 333 HB3 -0.01 -0.03 0.10 -0.04 3.93 3.96 1xkvA1 GLY 334 H 0.03 0.30 -0.26 -0.55 8.43 7.95 1xkvA1 GLY 334 HA2 0.07 0.14 0.40 -0.51 4.01 4.11 1xkvA1 GLY 334 HA3 0.07 0.10 0.55 -0.51 4.01 4.23 1xkvA1 VAL 335 H 0.06 0.07 -0.27 -0.55 8.24 7.55 1xkvA1 VAL 335 HA 0.17 0.26 1.02 -0.75 4.13 4.82 1xkvA1 VAL 335 HB 0.06 -0.07 -0.07 -0.04 2.12 2.01 1xkvA1 VAL 335 HG13 0.11 0.01 -0.14 -0.04 0.97 0.91 1xkvA1 VAL 335 HG23 0.13 0.03 -0.35 -0.04 0.95 0.72 1xkvA1 ALA 336 H 0.06 0.74 0.32 -0.55 8.40 8.98 1xkvA1 ALA 336 HA 0.00 0.10 0.63 -0.75 4.34 4.32 1xkvA1 ALA 336 HB3 -0.02 -0.01 -0.08 -0.04 1.41 1.25 1xkvA1 GLY 337 H -0.04 0.13 0.13 -0.55 8.43 8.10 1xkvA1 GLY 337 HA2 -0.13 0.22 0.55 -0.51 4.01 4.13 1xkvA1 GLY 337 HA3 -0.06 0.06 0.45 -0.51 4.01 3.95 1xkvA1 HIS 338 H -0.07 0.13 0.16 -0.55 8.41 8.09 1xkvA1 HIS 338 HA -0.28 0.08 0.48 -0.75 4.63 4.17 1xkvA1 HIS 338 HB2 -0.00 -0.05 0.06 -0.04 3.26 3.23 1xkvA1 HIS 338 HB3 -0.06 0.14 -0.04 -0.04 3.20 3.21 1xkvA1 HIS 338 HD2 0.10 -0.06 -0.01 -0.04 6.97 6.95 1xkvA1 HIS 338 HE1 0.19 0.14 -0.29 -0.04 7.75 7.75 1xkvA1 PRO 339 HA -0.25 0.02 0.31 -0.51 4.44 4.01 1xkvA1 PRO 339 HB2 -0.52 0.02 -0.10 -0.04 2.28 1.65 1xkvA1 PRO 339 HB3 -0.41 0.03 -0.10 -0.04 2.02 1.50 1xkvA1 PRO 339 HG2 -1.77 0.02 -0.07 -0.04 2.03 0.17 1xkvA1 PRO 339 HG3 -0.76 0.02 -0.10 -0.04 2.03 1.15 1xkvA1 PRO 339 HD2 -1.24 0.13 0.08 -0.04 3.68 2.61 1xkvA1 PRO 339 HD3 -1.04 0.12 0.11 -0.04 3.65 2.81 1xkvA1 ARG 340 H -0.11 0.66 0.41 -0.55 8.46 8.86 1xkvA1 ARG 340 HA -0.02 0.21 0.80 -0.75 4.34 4.57 1xkvA1 ARG 340 HB2 -0.03 0.02 0.10 -0.04 1.90 1.95 1xkvA1 ARG 340 HB3 -0.01 -0.02 0.12 -0.04 1.80 1.85 1xkvA1 ARG 340 HG2 -0.02 -0.06 0.15 -0.04 1.67 1.69 1xkvA1 ARG 340 HG3 0.00 -0.09 0.06 -0.04 1.67 1.61 1xkvA1 ARG 340 HD2 0.02 0.01 0.04 -0.04 3.22 3.25 1xkvA1 ARG 340 HD3 0.03 0.15 -0.22 -0.04 3.22 3.14 1xkvA1 ALA 341 H -0.14 0.30 0.29 -0.55 8.40 8.30 1xkvA1 ALA 341 HA -0.18 0.32 0.92 -0.75 4.34 4.64 1xkvA1 ALA 341 HB3 -0.15 -0.00 -0.06 -0.04 1.41 1.16 1xkvA1 ILE 342 H -0.43 0.76 0.35 -0.55 8.25 8.37 1xkvA1 ILE 342 HA -0.29 0.18 1.04 -0.75 4.18 4.35 1xkvA1 ILE 342 HB -0.30 -0.01 0.01 -0.04 1.89 1.55 1xkvA1 ILE 342 HG12 -0.09 -0.00 -0.13 -0.04 1.49 1.23 1xkvA1 ILE 342 HG13 -0.16 -0.03 -0.57 -0.04 1.21 0.41 1xkvA1 ILE 342 HG23 -0.06 -0.02 -0.24 -0.04 0.93 0.57 1xkvA1 ILE 342 HD13 0.13 0.01 -0.20 -0.04 0.88 0.78 1xkvA1 PHE 343 H -0.08 0.71 0.35 -0.55 8.34 8.77 1xkvA1 PHE 343 HA -0.06 0.25 1.15 -0.75 4.62 5.21 1xkvA1 PHE 343 HB2 -0.06 -0.03 0.11 -0.04 3.15 3.12 1xkvA1 PHE 343 HB3 0.05 0.01 -0.09 -0.04 3.06 2.99 1xkvA1 PHE 343 HD2 -0.50 0.05 -0.16 -0.04 7.28 6.63 1xkvA1 PHE 343 HE2 -0.42 -0.00 -0.17 -0.04 7.38 6.74 1xkvA1 PHE 343 HZ -0.22 0.01 -0.17 -0.04 7.32 6.89 1xkvA1 PHE 344 H 0.14 0.77 0.38 -0.55 8.34 9.07 1xkvA1 PHE 344 HA -0.03 0.12 0.88 -0.75 4.62 4.84 1xkvA1 PHE 344 HB2 0.20 -0.04 0.21 -0.04 3.15 3.48 1xkvA1 PHE 344 HB3 0.45 0.01 -0.02 -0.04 3.06 3.46 1xkvA1 PHE 344 HD2 0.16 0.00 -0.17 -0.04 7.28 7.24 1xkvA1 PHE 344 HE2 -0.21 0.05 -0.08 -0.04 7.38 7.10 1xkvA1 PHE 344 HZ -0.05 0.00 -0.13 -0.04 7.32 7.10 1xkvA1 LEU 345 H 0.10 0.79 0.33 -0.55 8.37 9.04 1xkvA1 LEU 345 HA 0.17 0.23 0.96 -0.75 4.35 4.96 1xkvA1 LEU 345 HB2 0.08 -0.13 0.08 -0.04 1.64 1.63 1xkvA1 LEU 345 HB3 0.08 0.03 -0.05 -0.04 1.64 1.66 1xkvA1 LEU 345 HG 0.18 0.20 -0.13 -0.04 1.64 1.84 1xkvA1 LEU 345 HD13 0.03 -0.01 -0.44 -0.04 0.93 0.47 1xkvA1 LEU 345 HD23 0.14 0.00 -0.25 -0.04 0.89 0.74 1xkvA1 SER 346 H 0.15 0.70 0.43 -0.55 8.46 9.20 1xkvA1 SER 346 HA 0.11 0.17 0.91 -0.75 4.49 4.93 1xkvA1 SER 346 HB2 0.27 -0.01 0.02 -0.04 3.95 4.19 1xkvA1 SER 346 HB3 0.20 -0.16 -0.13 -0.04 3.93 3.80 1xkvA1 ALA 347 H 0.03 0.23 0.11 -0.55 8.40 8.23 1xkvA1 ALA 347 HA 0.18 0.10 0.56 -0.75 4.34 4.42 1xkvA1 ALA 347 HB3 0.18 0.06 0.11 -0.04 1.41 1.73 1xkvA1 ASP 348 H 0.31 0.32 -0.02 -0.55 8.40 8.45 1xkvA1 ASP 348 HA 0.38 0.07 0.58 -0.75 4.63 4.91 1xkvA1 ASP 348 HB2 0.48 0.14 0.02 -0.04 2.71 3.30 1xkvA1 ASP 348 HB3 0.39 0.14 0.21 -0.04 2.70 3.41 1xkvA1 ALA 349 H 0.25 0.32 0.24 -0.55 8.40 8.67 1xkvA1 ALA 349 HA 0.00 0.11 0.38 -0.75 4.34 4.07 1xkvA1 ALA 349 HB3 -0.43 0.04 0.01 -0.04 1.41 0.99 1xkvA1 TYR 350 H 0.54 -0.02 -0.46 -0.55 8.29 7.80 1xkvA1 TYR 350 HA 0.16 0.18 0.61 -0.75 4.56 4.75 1xkvA1 TYR 350 HB2 0.25 -0.11 -0.04 -0.04 3.06 3.11 1xkvA1 TYR 350 HB3 0.21 0.08 -0.00 -0.04 2.98 3.23 1xkvA1 TYR 350 HD2 0.20 -0.07 -0.02 -0.04 7.15 7.22 1xkvA1 TYR 350 HE2 0.12 -0.01 -0.11 -0.04 6.85 6.81 1xkvA1 GLY 351 H 0.44 0.28 -0.33 -0.55 8.43 8.27 1xkvA1 GLY 351 HA2 0.45 0.40 0.09 -0.51 4.01 4.43 1xkvA1 GLY 351 HA3 0.52 0.12 0.00 -0.51 4.01 4.14 1xkvA1 VAL 352 H 0.39 -0.15 -0.29 -0.55 8.24 7.65 1xkvA1 VAL 352 HA 0.21 0.20 0.65 -0.75 4.13 4.43 1xkvA1 VAL 352 HB 0.19 -0.12 -0.03 -0.04 2.12 2.12 1xkvA1 VAL 352 HG13 0.11 0.01 -0.22 -0.04 0.97 0.83 1xkvA1 VAL 352 HG23 0.04 0.03 -0.35 -0.04 0.95 0.64 1xkvA1 LEU 353 H 0.23 -0.11 0.02 -0.55 8.37 7.96 1xkvA1 LEU 353 HA 0.03 0.08 0.40 -0.75 4.35 4.10 1xkvA1 LEU 353 HB2 0.20 -0.09 0.03 -0.04 1.64 1.73 1xkvA1 LEU 353 HB3 0.04 0.19 -0.06 -0.04 1.64 1.77 1xkvA1 LEU 353 HG 0.11 -0.16 -0.01 -0.04 1.64 1.54 1xkvA1 LEU 353 HD13 0.29 -0.00 -0.10 -0.04 0.93 1.08 1xkvA1 LEU 353 HD23 -0.54 0.02 -0.09 -0.04 0.89 0.24 1xkvA1 PRO 354 HA 0.17 0.16 0.50 -0.51 4.44 4.76 1xkvA1 PRO 354 HB2 0.02 0.14 0.11 -0.04 2.28 2.51 1xkvA1 PRO 354 HB3 0.12 0.04 0.18 -0.04 2.02 2.32 1xkvA1 PRO 354 HG2 -0.14 0.01 -0.11 -0.04 2.03 1.75 1xkvA1 PRO 354 HG3 0.16 0.01 0.02 -0.04 2.03 2.18 1xkvA1 PRO 354 HD2 0.11 -0.01 0.15 -0.04 3.68 3.89 1xkvA1 PRO 354 HD3 0.21 0.11 0.17 -0.04 3.65 4.10 1xkvA1 PRO 355 HA -0.41 0.13 0.49 -0.51 4.44 4.15 1xkvA1 PRO 355 HB2 -0.41 -0.02 -0.07 -0.04 2.28 1.75 1xkvA1 PRO 355 HB3 -1.24 -0.01 0.07 -0.04 2.02 0.79 1xkvA1 PRO 355 HG2 -0.07 0.00 0.05 -0.04 2.03 1.96 1xkvA1 PRO 355 HG3 0.01 0.06 -0.17 -0.04 2.03 1.89 1xkvA1 PRO 355 HD2 0.10 0.15 0.27 -0.04 3.68 4.16 1xkvA1 PRO 355 HD3 0.34 0.13 0.19 -0.04 3.65 4.27 1xkvA1 ILE 356 H -0.08 0.23 -0.23 -0.55 8.25 7.63 1xkvA1 ILE 356 HA -0.07 0.33 0.73 -0.75 4.18 4.41 1xkvA1 ILE 356 HB -0.10 0.02 -0.26 -0.04 1.89 1.52 1xkvA1 ILE 356 HG12 0.11 -0.01 -0.18 -0.04 1.49 1.38 1xkvA1 ILE 356 HG13 0.06 0.05 -0.02 -0.04 1.21 1.27 1xkvA1 ILE 356 HG23 -0.05 -0.01 -0.16 -0.04 0.93 0.66 1xkvA1 ILE 356 HD13 -0.16 -0.02 -0.17 -0.04 0.88 0.49 1xkvA1 ALA 357 H -0.07 0.39 0.30 -0.55 8.40 8.48 1xkvA1 ALA 357 HA -0.05 0.19 0.87 -0.75 4.34 4.61 1xkvA1 ALA 357 HB3 -0.75 -0.01 -0.08 -0.04 1.41 0.52 1xkvA1 ARG 358 H 0.08 0.63 0.32 -0.55 8.46 8.94 1xkvA1 ARG 358 HA -0.26 0.18 0.88 -0.75 4.34 4.39 1xkvA1 ARG 358 HB2 0.14 -0.01 0.07 -0.04 1.90 2.07 1xkvA1 ARG 358 HB3 -0.10 -0.08 0.14 -0.04 1.80 1.71 1xkvA1 ARG 358 HG2 -0.27 0.04 -0.06 -0.04 1.67 1.33 1xkvA1 ARG 358 HG3 -0.58 0.03 0.05 -0.04 1.67 1.14 1xkvA1 ARG 358 HD2 -0.19 0.01 -0.02 -0.04 3.22 2.98 1xkvA1 ARG 358 HD3 0.02 0.01 -0.05 -0.04 3.22 3.16 1xkvA1 LEU 359 H -0.27 0.81 0.40 -0.55 8.37 8.77 1xkvA1 LEU 359 HA 0.02 0.07 0.96 -0.75 4.35 4.64 1xkvA1 LEU 359 HB2 -0.09 0.04 -0.06 -0.04 1.64 1.48 1xkvA1 LEU 359 HB3 0.10 -0.09 -0.09 -0.04 1.64 1.52 1xkvA1 LEU 359 HG -0.13 0.04 -0.19 -0.04 1.64 1.32 1xkvA1 LEU 359 HD13 0.19 -0.00 -0.29 -0.04 0.93 0.79 1xkvA1 LEU 359 HD23 -0.02 0.00 -0.22 -0.04 0.89 0.61 1xkvA1 SER 360 H 0.04 0.06 0.19 -0.55 8.46 8.21 1xkvA1 SER 360 HA -0.05 0.25 0.62 -0.75 4.49 4.55 1xkvA1 SER 360 HB2 -0.01 0.05 0.17 -0.04 3.95 4.11 1xkvA1 SER 360 HB3 -0.01 0.10 0.14 -0.04 3.93 4.12 1xkvA1 PRO 361 HA -0.00 0.15 0.37 -0.51 4.44 4.45 1xkvA1 PRO 361 HB2 -0.01 -0.05 0.08 -0.04 2.28 2.25 1xkvA1 PRO 361 HB3 -0.03 0.11 0.05 -0.04 2.02 2.11 1xkvA1 PRO 361 HG2 -0.04 0.07 0.07 -0.04 2.03 2.10 1xkvA1 PRO 361 HG3 -0.04 0.18 0.05 -0.04 2.03 2.18 1xkvA1 PRO 361 HD2 -0.02 0.04 0.22 -0.04 3.68 3.87 1xkvA1 PRO 361 HD3 -0.05 0.21 0.24 -0.04 3.65 4.02 1xkvA1 GLU 362 H 0.02 0.16 -0.13 -0.55 8.60 8.10 1xkvA1 GLU 362 HA 0.05 0.05 0.34 -0.75 4.29 3.98 1xkvA1 GLU 362 HB2 0.02 -0.01 0.02 -0.04 2.09 2.08 1xkvA1 GLU 362 HB3 0.02 0.15 -0.10 -0.04 1.99 2.02 1xkvA1 GLU 362 HG2 0.00 0.06 -0.09 -0.04 2.34 2.28 1xkvA1 GLU 362 HG3 0.01 -0.05 -0.11 -0.04 2.34 2.16 1xkvA1 GLU 363 H 0.08 0.05 -0.31 -0.55 8.60 7.87 1xkvA1 GLU 363 HA 0.15 0.14 0.41 -0.75 4.29 4.23 1xkvA1 GLU 363 HB2 0.15 -0.10 0.16 -0.04 2.09 2.26 1xkvA1 GLU 363 HB3 0.37 0.03 -0.00 -0.04 1.99 2.35 1xkvA1 GLU 363 HG2 0.13 0.25 0.04 -0.04 2.34 2.71 1xkvA1 GLU 363 HG3 0.06 -0.08 0.04 -0.04 2.34 2.32 1xkvA1 ALA 364 H 0.15 0.55 -0.30 -0.55 8.40 8.26 1xkvA1 ALA 364 HA 0.48 0.00 0.26 -0.75 4.34 4.33 1xkvA1 ALA 364 HB3 0.10 0.07 -0.02 -0.04 1.41 1.52 1xkvA1 MET 365 H 0.16 0.45 -0.20 -0.55 8.47 8.33 1xkvA1 MET 365 HA 0.21 0.04 0.41 -0.75 4.52 4.43 1xkvA1 MET 365 HB2 0.11 0.09 0.13 -0.04 2.15 2.45 1xkvA1 MET 365 HB3 0.14 -0.05 -0.06 -0.04 2.03 2.02 1xkvA1 MET 365 HG2 0.05 0.04 0.02 -0.04 2.63 2.70 1xkvA1 MET 365 HG3 0.03 0.05 -0.01 -0.04 2.56 2.59 1xkvA1 MET 365 HE3 0.05 -0.03 -0.18 -0.04 2.10 1.91 1xkvA1 TYR 366 H 0.22 0.45 -0.27 -0.55 8.29 8.14 1xkvA1 TYR 366 HA -0.07 -0.01 0.30 -0.75 4.56 4.03 1xkvA1 TYR 366 HB2 -0.25 0.12 0.05 -0.04 3.06 2.95 1xkvA1 TYR 366 HB3 -0.28 0.12 0.11 -0.04 2.98 2.89 1xkvA1 TYR 366 HD2 -1.32 0.04 -0.25 -0.04 7.15 5.58 1xkvA1 TYR 366 HE2 -0.76 -0.02 -0.05 -0.04 6.85 5.98 1xkvA1 TYR 367 H 0.37 0.68 -0.13 -0.55 8.29 8.66 1xkvA1 TYR 367 HA 0.25 0.02 0.52 -0.75 4.56 4.60 1xkvA1 TYR 367 HB2 0.48 0.12 0.03 -0.04 3.06 3.65 1xkvA1 TYR 367 HB3 0.40 -0.06 0.00 -0.04 2.98 3.28 1xkvA1 TYR 367 HD2 0.39 0.06 -0.05 -0.04 7.15 7.51 1xkvA1 TYR 367 HE2 -0.22 0.00 -0.05 -0.04 6.85 6.53 1xkvA1 PHE 368 H 0.26 0.49 -0.33 -0.55 8.34 8.20 1xkvA1 PHE 368 HA -0.51 0.03 0.45 -0.75 4.62 3.84 1xkvA1 PHE 368 HB2 -0.03 0.11 0.06 -0.04 3.15 3.26 1xkvA1 PHE 368 HB3 -0.02 0.05 0.16 -0.04 3.06 3.21 1xkvA1 PHE 368 HD2 -0.20 -0.02 -0.06 -0.04 7.28 6.96 1xkvA1 PHE 368 HE2 0.15 0.00 -0.21 -0.04 7.38 7.29 1xkvA1 PHE 368 HZ 0.41 0.11 -0.04 -0.04 7.32 7.76 1xkvA1 LEU 369 H 0.00 0.63 -0.12 -0.55 8.37 8.33 1xkvA1 LEU 369 HA -0.50 -0.08 0.45 -0.75 4.35 3.46 1xkvA1 LEU 369 HB2 0.02 0.20 0.09 -0.04 1.64 1.91 1xkvA1 LEU 369 HB3 -0.41 -0.04 -0.06 -0.04 1.64 1.08 1xkvA1 LEU 369 HG 0.01 0.01 -0.00 -0.04 1.64 1.62 1xkvA1 LEU 369 HD13 0.05 -0.01 -0.12 -0.04 0.93 0.81 1xkvA1 LEU 369 HD23 -0.55 -0.02 -0.13 -0.04 0.89 0.14 1xkvA1 SER 370 H -0.13 0.26 -0.44 -0.55 8.46 7.60 1xkvA1 SER 370 HA 0.06 0.06 0.37 -0.75 4.49 4.22 1xkvA1 SER 370 HB2 0.29 0.02 0.12 -0.04 3.95 4.34 1xkvA1 SER 370 HB3 0.51 -0.09 -0.08 -0.04 3.93 4.22 1xkvA1 GLY 371 H -0.43 0.52 -0.13 -0.55 8.43 7.84 1xkvA1 GLY 371 HA2 -1.38 0.05 0.32 -0.51 4.01 2.49 1xkvA1 GLY 371 HA3 -0.57 0.18 0.28 -0.51 4.01 3.40 1xkvA1 TYR 372 H 0.23 0.09 -0.07 -0.55 8.29 7.99 1xkvA1 TYR 372 HA -0.32 0.45 0.95 -0.75 4.56 4.89 1xkvA1 TYR 372 HB2 -0.36 0.04 -0.08 -0.04 3.06 2.62 1xkvA1 TYR 372 HB3 0.33 -0.04 0.01 -0.04 2.98 3.24 1xkvA1 TYR 372 HD2 -0.45 0.10 -0.12 -0.04 7.15 6.63 1xkvA1 TYR 372 HE2 0.02 -0.07 -0.14 -0.04 6.85 6.61 1xkvA1 THR 373 H -0.78 0.63 0.40 -0.55 8.28 7.98 1xkvA1 THR 373 HA -0.70 -0.08 0.36 -0.75 4.39 3.23 1xkvA1 THR 373 HB -0.08 0.11 -0.08 -0.04 4.32 4.22 1xkvA1 THR 373 HG23 -0.10 0.02 -0.23 -0.04 1.22 0.87 1xkvA1 ALA 374 H -0.18 0.44 0.22 -0.55 8.40 8.33 1xkvA1 ALA 374 HA -0.05 0.24 1.03 -0.75 4.34 4.81 1xkvA1 ALA 374 HB3 0.17 -0.05 0.09 -0.04 1.41 1.58 1xkvA1 ARG 375 H -0.04 0.68 0.31 -0.55 8.46 8.85 1xkvA1 ARG 375 HA -0.07 0.16 0.82 -0.75 4.34 4.49 1xkvA1 ARG 375 HB2 -0.05 0.02 0.10 -0.04 1.90 1.94 1xkvA1 ARG 375 HB3 -0.06 -0.01 0.11 -0.04 1.80 1.80 1xkvA1 ARG 375 HG2 -0.04 0.04 -0.06 -0.04 1.67 1.57 1xkvA1 ARG 375 HG3 -0.02 -0.00 -0.01 -0.04 1.67 1.59 1xkvA1 ARG 375 HD2 -0.02 -0.02 -0.00 -0.04 3.22 3.14 1xkvA1 ARG 375 HD3 -0.03 0.07 -0.17 -0.04 3.22 3.05 1xkvA1 VAL 376 H -0.15 0.17 0.08 -0.55 8.24 7.80 1xkvA1 VAL 376 HA -0.25 0.21 0.31 -0.75 4.13 3.65 1xkvA1 VAL 376 HB -0.58 0.07 -0.25 -0.04 2.12 1.32 1xkvA1 VAL 376 HG13 -0.75 -0.00 -0.09 -0.04 0.97 0.09 1xkvA1 VAL 376 HG23 -0.95 0.04 -0.01 -0.04 0.95 -0.01 1xkvA1 THR 384 HA 0.00 -0.08 0.21 -0.75 4.39 3.77 1xkvA1 THR 384 HB -0.00 -0.04 3.16 -0.04 4.32 7.40 1xkvA1 THR 384 HG23 -0.05 -0.01 0.13 -0.04 1.22 1.26 1xkvA1 GLU 385 H -0.05 0.05 -0.00 -0.55 8.60 8.05 1xkvA1 GLU 385 HA -0.10 0.27 0.89 -0.75 4.29 4.60 1xkvA1 GLU 385 HB2 -0.04 -0.07 0.03 -0.04 2.09 1.97 1xkvA1 GLU 385 HB3 -0.06 0.10 -0.02 -0.04 1.99 1.97 1xkvA1 GLU 385 HG2 -0.03 0.07 -0.05 -0.04 2.34 2.29 1xkvA1 GLU 385 HG3 -0.02 -0.06 -0.09 -0.04 2.34 2.13 1xkvA1 PRO 386 HA -0.30 0.29 0.68 -0.51 4.44 4.60 1xkvA1 PRO 386 HB2 -0.63 -0.12 -0.12 -0.04 2.28 1.38 1xkvA1 PRO 386 HB3 -0.47 0.02 -0.04 -0.04 2.02 1.48 1xkvA1 PRO 386 HG2 -1.35 -0.01 0.07 -0.04 2.03 0.70 1xkvA1 PRO 386 HG3 -0.87 0.02 -0.06 -0.04 2.03 1.08 1xkvA1 PRO 386 HD2 -0.24 0.06 0.24 -0.04 3.68 3.70 1xkvA1 PRO 386 HD3 -0.26 0.24 0.19 -0.04 3.65 3.79 1xkvA1 ARG 387 H -0.11 0.71 0.27 -0.55 8.46 8.77 1xkvA1 ARG 387 HA 0.08 0.15 0.93 -0.75 4.34 4.75 1xkvA1 ARG 387 HB2 -0.03 0.06 -0.06 -0.04 1.90 1.83 1xkvA1 ARG 387 HB3 -0.02 -0.09 0.13 -0.04 1.80 1.77 1xkvA1 ARG 387 HG2 0.05 0.12 -0.18 -0.04 1.67 1.62 1xkvA1 ARG 387 HG3 0.04 0.00 0.01 -0.04 1.67 1.69 1xkvA1 ARG 387 HD2 0.02 -0.01 -0.03 -0.04 3.22 3.16 1xkvA1 ARG 387 HD3 -0.01 -0.01 -0.04 -0.04 3.22 3.12 1xkvA1 ALA 388 H 0.28 0.17 0.09 -0.55 8.40 8.40 1xkvA1 ALA 388 HA 0.17 0.02 0.55 -0.75 4.34 4.33 1xkvA1 ALA 388 HB3 0.13 0.01 0.04 -0.04 1.41 1.55 1xkvA1 THR 389 H -0.23 0.64 0.48 -0.55 8.28 8.62 1xkvA1 THR 389 HA 0.01 0.15 0.96 -0.75 4.39 4.75 1xkvA1 THR 389 HB -0.11 0.02 0.11 -0.04 4.32 4.29 1xkvA1 THR 389 HG23 0.00 -0.01 -0.10 -0.04 1.22 1.08 1xkvA1 PHE 390 H 0.18 0.19 0.15 -0.55 8.34 8.30 1xkvA1 PHE 390 HA 0.00 0.36 0.94 -0.75 4.62 5.17 1xkvA1 PHE 390 HB2 0.01 -0.09 0.13 -0.04 3.15 3.16 1xkvA1 PHE 390 HB3 -0.01 0.21 0.02 -0.04 3.06 3.24 1xkvA1 PHE 390 HD2 -0.05 0.07 -0.17 -0.04 7.28 7.09 1xkvA1 PHE 390 HE2 -0.83 -0.04 -0.15 -0.04 7.38 6.31 1xkvA1 PHE 390 HZ -0.58 -0.07 -0.30 -0.04 7.32 6.33 1xkvA1 SER 391 H -0.01 0.78 0.26 -0.55 8.46 8.95 1xkvA1 SER 391 HA 0.05 0.12 0.98 -0.75 4.49 4.89 1xkvA1 SER 391 HB2 0.04 0.00 -0.08 -0.04 3.95 3.87 1xkvA1 SER 391 HB3 0.03 0.01 0.13 -0.04 3.93 4.07 1xkvA1 ALA 392 H -0.00 0.15 0.06 -0.55 8.40 8.06 1xkvA1 ALA 392 HA -0.37 0.34 0.27 -0.75 4.34 3.81 1xkvA1 ALA 392 HB3 -0.31 -0.01 0.12 -0.04 1.41 1.18 1xkvA1 CYS 393 H -0.74 0.46 0.27 -0.55 8.50 7.94 1xkvA1 CYS 393 HA -1.73 0.11 0.32 -0.75 4.58 2.53 1xkvA1 CYS 393 HB2 -0.23 0.09 -0.04 -0.04 2.97 2.75 1xkvA1 CYS 393 HB3 -0.34 0.03 0.10 -0.04 2.97 2.71 1xkvA1 PHE 394 H -0.52 0.38 -0.22 -0.55 8.34 7.43 1xkvA1 PHE 394 HA 0.06 0.01 0.29 -0.75 4.62 4.23 1xkvA1 PHE 394 HB2 0.29 0.26 0.06 -0.04 3.15 3.72 1xkvA1 PHE 394 HB3 0.15 -0.08 0.18 -0.04 3.06 3.27 1xkvA1 PHE 394 HD2 -0.00 -0.00 -0.17 -0.04 7.28 7.06 1xkvA1 PHE 394 HE2 -0.47 0.07 -0.05 -0.04 7.38 6.89 1xkvA1 PHE 394 HZ -0.14 -0.01 -0.07 -0.04 7.32 7.06 1xkvA1 GLY 395 H 0.07 0.43 -0.44 -0.55 8.43 7.94 1xkvA1 GLY 395 HA2 0.40 -0.03 0.32 -0.51 4.01 4.19 1xkvA1 GLY 395 HA3 0.50 0.10 0.34 -0.51 4.01 4.43 1xkvA1 ALA 396 H 0.02 0.06 -0.03 -0.55 8.40 7.90 1xkvA1 ALA 396 HA 0.05 0.10 0.36 -0.75 4.34 4.10 1xkvA1 ALA 396 HB3 0.10 -0.02 0.11 -0.04 1.41 1.56 1xkvA1 PRO 397 HA -0.24 0.09 0.42 -0.51 4.44 4.20 1xkvA1 PRO 397 HB2 -1.37 0.02 -0.09 -0.04 2.28 0.81 1xkvA1 PRO 397 HB3 -0.37 0.01 0.07 -0.04 2.02 1.69 1xkvA1 PRO 397 HG2 -0.25 0.00 -0.02 -0.04 2.03 1.72 1xkvA1 PRO 397 HG3 -0.18 0.03 0.00 -0.04 2.03 1.84 1xkvA1 PRO 397 HD2 -0.38 0.10 -0.28 -0.04 3.68 3.08 1xkvA1 PRO 397 HD3 -0.10 -0.01 0.02 -0.04 3.65 3.52 1xkvA1 PHE 398 H -0.29 0.51 -0.55 -0.55 8.34 7.46 1xkvA1 PHE 398 HA -0.01 0.18 0.83 -0.75 4.62 4.86 1xkvA1 PHE 398 HB2 -0.20 0.11 -0.03 -0.04 3.15 2.98 1xkvA1 PHE 398 HB3 -0.14 -0.05 0.03 -0.04 3.06 2.86 1xkvA1 PHE 398 HD2 0.08 0.12 -0.10 -0.04 7.28 7.33 1xkvA1 PHE 398 HE2 0.09 -0.03 -0.07 -0.04 7.38 7.33 1xkvA1 PHE 398 HZ 0.12 -0.07 -0.06 -0.04 7.32 7.26 1xkvA1 LEU 399 H 0.07 0.42 -0.16 -0.55 8.37 8.15 1xkvA1 LEU 399 HA -0.03 0.20 0.82 -0.75 4.35 4.58 1xkvA1 LEU 399 HB2 0.29 0.01 0.18 -0.04 1.64 2.07 1xkvA1 LEU 399 HB3 0.12 0.10 0.03 -0.04 1.64 1.85 1xkvA1 LEU 399 HG -0.04 0.07 -0.15 -0.04 1.64 1.47 1xkvA1 LEU 399 HD13 -0.15 -0.03 -0.11 -0.04 0.93 0.60 1xkvA1 LEU 399 HD23 -0.67 0.02 -0.16 -0.04 0.89 0.03 1xkvA1 PRO 400 HA 0.11 0.09 0.53 -0.51 4.44 4.66 1xkvA1 PRO 400 HB2 0.02 -0.07 0.00 -0.04 2.28 2.19 1xkvA1 PRO 400 HB3 0.20 0.01 -0.02 -0.04 2.02 2.17 1xkvA1 PRO 400 HG2 0.24 0.03 -0.09 -0.04 2.03 2.17 1xkvA1 PRO 400 HG3 0.23 0.10 -0.10 -0.04 2.03 2.22 1xkvA1 PRO 400 HD2 0.16 0.10 0.19 -0.04 3.68 4.09 1xkvA1 PRO 400 HD3 0.10 0.33 0.13 -0.04 3.65 4.16 1xkvA1 MET 401 H 0.32 0.17 -0.13 -0.55 8.47 8.29 1xkvA1 MET 401 HA 0.12 0.16 0.92 -0.75 4.52 4.97 1xkvA1 MET 401 HB2 -0.05 0.03 0.02 -0.04 2.15 2.10 1xkvA1 MET 401 HB3 -0.09 -0.05 0.12 -0.04 2.03 1.97 1xkvA1 MET 401 HG2 0.01 0.13 -0.06 -0.04 2.63 2.67 1xkvA1 MET 401 HG3 0.08 -0.05 -0.20 -0.04 2.56 2.35 1xkvA1 MET 401 HE3 -0.25 0.02 0.05 -0.04 2.10 1.87 1xkvA1 HIS 402 H -0.01 0.17 0.13 -0.55 8.41 8.16 1xkvA1 HIS 402 HA -1.38 0.17 0.41 -0.75 4.63 3.07 1xkvA1 HIS 402 HB2 -0.31 0.09 0.15 -0.04 3.26 3.16 1xkvA1 HIS 402 HB3 -0.26 -0.07 0.14 -0.04 3.20 2.97 1xkvA1 HIS 402 HD2 -0.39 0.05 0.05 -0.04 6.97 6.63 1xkvA1 HIS 402 HE1 0.04 0.05 0.05 -0.04 7.75 7.84 1xkvA1 PRO 403 HA -0.10 0.11 0.37 -0.51 4.44 4.31 1xkvA1 PRO 403 HB2 -0.71 0.01 0.06 -0.04 2.28 1.60 1xkvA1 PRO 403 HB3 -0.53 0.01 0.05 -0.04 2.02 1.50 1xkvA1 PRO 403 HG2 -0.61 0.03 0.10 -0.04 2.03 1.51 1xkvA1 PRO 403 HG3 -0.68 0.11 0.11 -0.04 2.03 1.53 1xkvA1 PRO 403 HD2 -2.31 0.08 0.21 -0.04 3.68 1.61 1xkvA1 PRO 403 HD3 -2.87 0.24 0.23 -0.04 3.65 1.22 1xkvA1 GLY 404 H 0.06 0.14 -0.29 -0.55 8.43 7.78 1xkvA1 GLY 404 HA2 0.00 0.02 0.34 -0.51 4.01 3.86 1xkvA1 GLY 404 HA3 0.11 0.11 0.25 -0.51 4.01 3.97 1xkvA1 VAL 405 H -0.06 0.45 -0.23 -0.55 8.24 7.86 1xkvA1 VAL 405 HA -0.12 0.03 0.40 -0.75 4.13 3.68 1xkvA1 VAL 405 HB -0.53 0.10 0.05 -0.04 2.12 1.70 1xkvA1 VAL 405 HG13 -0.32 0.00 -0.06 -0.04 0.97 0.55 1xkvA1 VAL 405 HG23 -0.13 -0.02 0.08 -0.04 0.95 0.84 1xkvA1 TYR 406 H -0.03 0.27 -0.17 -0.55 8.29 7.81 1xkvA1 TYR 406 HA 0.24 0.08 0.49 -0.75 4.56 4.62 1xkvA1 TYR 406 HB2 0.21 0.06 0.09 -0.04 3.06 3.38 1xkvA1 TYR 406 HB3 0.55 0.04 0.04 -0.04 2.98 3.56 1xkvA1 TYR 406 HD2 0.08 -0.01 -0.02 -0.04 7.15 7.16 1xkvA1 TYR 406 HE2 0.01 0.13 -0.01 -0.04 6.85 6.94 1xkvA1 ALA 407 H 0.21 0.51 -0.07 -0.55 8.40 8.50 1xkvA1 ALA 407 HA 0.29 0.03 0.42 -0.75 4.34 4.33 1xkvA1 ALA 407 HB3 0.14 0.00 0.05 -0.04 1.41 1.56 1xkvA1 ARG 408 H 0.01 0.68 -0.15 -0.55 8.46 8.45 1xkvA1 ARG 408 HA -0.05 -0.06 0.45 -0.75 4.34 3.92 1xkvA1 ARG 408 HB2 -0.04 0.28 0.22 -0.04 1.90 2.32 1xkvA1 ARG 408 HB3 -0.07 0.01 0.01 -0.04 1.80 1.71 1xkvA1 ARG 408 HG2 -0.05 -0.05 0.05 -0.04 1.67 1.59 1xkvA1 ARG 408 HG3 -0.03 -0.12 0.10 -0.04 1.67 1.58 1xkvA1 ARG 408 HD2 -0.03 -0.06 0.07 -0.04 3.22 3.16 1xkvA1 ARG 408 HD3 -0.02 0.08 0.10 -0.04 3.22 3.34 1xkvA1 MET 409 H -0.07 0.43 -0.24 -0.55 8.47 8.04 1xkvA1 MET 409 HA -0.18 0.00 0.41 -0.75 4.52 4.00 1xkvA1 MET 409 HB2 -0.02 0.17 0.20 -0.04 2.15 2.45 1xkvA1 MET 409 HB3 -0.16 -0.04 -0.02 -0.04 2.03 1.78 1xkvA1 MET 409 HG2 -0.06 -0.06 0.02 -0.04 2.63 2.49 1xkvA1 MET 409 HG3 -0.06 0.21 0.09 -0.04 2.56 2.76 1xkvA1 MET 409 HE3 0.11 0.03 -0.26 -0.04 2.10 1.94 1xkvA1 LEU 410 H -0.46 0.53 -0.16 -0.55 8.37 7.74 1xkvA1 LEU 410 HA -0.99 0.03 0.39 -0.75 4.35 3.03 1xkvA1 LEU 410 HB2 -0.94 0.06 0.07 -0.04 1.64 0.78 1xkvA1 LEU 410 HB3 -0.43 0.12 0.15 -0.04 1.64 1.45 1xkvA1 LEU 410 HG -0.23 -0.05 -0.33 -0.04 1.64 1.00 1xkvA1 LEU 410 HD13 -0.07 -0.00 -0.07 -0.04 0.93 0.75 1xkvA1 LEU 410 HD23 -0.58 -0.01 -0.13 -0.04 0.89 0.13 1xkvA1 GLY 411 H -0.20 0.56 -0.20 -0.55 8.43 8.03 1xkvA1 GLY 411 HA2 -0.11 -0.03 0.35 -0.51 4.01 3.70 1xkvA1 GLY 411 HA3 -0.10 0.03 0.30 -0.51 4.01 3.73 1xkvA1 GLU 412 H -0.21 0.48 -0.24 -0.55 8.60 8.08 1xkvA1 GLU 412 HA -0.15 -0.02 0.49 -0.75 4.29 3.85 1xkvA1 GLU 412 HB2 -0.20 0.18 0.18 -0.04 2.09 2.21 1xkvA1 GLU 412 HB3 -0.18 -0.01 -0.02 -0.04 1.99 1.73 1xkvA1 GLU 412 HG2 -0.11 0.03 0.04 -0.04 2.34 2.25 1xkvA1 GLU 412 HG3 -0.11 -0.01 0.02 -0.04 2.34 2.20 1xkvA1 LYS 413 H -0.42 0.52 -0.10 -0.55 8.42 7.87 1xkvA1 LYS 413 HA -0.45 0.03 0.40 -0.75 4.32 3.55 1xkvA1 LYS 413 HB2 -0.78 0.08 0.17 -0.04 1.87 1.31 1xkvA1 LYS 413 HB3 -2.06 -0.02 -0.03 -0.04 1.79 -0.37 1xkvA1 LYS 413 HG2 -0.64 0.13 0.03 -0.04 1.46 0.94 1xkvA1 LYS 413 HG3 -0.99 -0.04 -0.03 -0.04 1.46 0.36 1xkvA1 LYS 413 HD2 -1.95 0.00 -0.04 -0.04 1.69 -0.33 1xkvA1 LYS 413 HD3 -0.57 -0.06 -0.04 -0.04 1.68 0.96 1xkvA1 LYS 413 HE2 -0.27 -0.05 -0.05 -0.04 2.99 2.58 1xkvA1 LYS 413 HE3 -0.40 0.04 0.02 -0.04 2.99 2.60 1xkvA1 ILE 414 H -0.22 0.66 -0.13 -0.55 8.25 8.01 1xkvA1 ILE 414 HA 0.06 0.07 0.38 -0.75 4.18 3.94 1xkvA1 ILE 414 HB -0.08 0.06 0.11 -0.04 1.89 1.94 1xkvA1 ILE 414 HG12 0.06 0.02 -0.08 -0.04 1.49 1.45 1xkvA1 ILE 414 HG13 -0.03 0.11 -0.03 -0.04 1.21 1.22 1xkvA1 ILE 414 HG23 -0.03 -0.01 -0.13 -0.04 0.93 0.71 1xkvA1 ILE 414 HD13 -0.02 -0.04 -0.14 -0.04 0.88 0.65 1xkvA1 ARG 415 H -0.13 0.50 -0.15 -0.55 8.46 8.13 1xkvA1 ARG 415 HA -0.08 -0.02 0.42 -0.75 4.34 3.90 1xkvA1 ARG 415 HB2 -0.09 0.04 0.16 -0.04 1.90 1.97 1xkvA1 ARG 415 HB3 -0.12 0.09 0.16 -0.04 1.80 1.88 1xkvA1 ARG 415 HG2 -0.09 0.03 -0.06 -0.04 1.67 1.52 1xkvA1 ARG 415 HG3 -0.07 -0.08 0.06 -0.04 1.67 1.54 1xkvA1 ARG 415 HD2 -0.06 -0.07 -0.01 -0.04 3.22 3.04 1xkvA1 ARG 415 HD3 -0.07 -0.03 -0.00 -0.04 3.22 3.07 1xkvA1 LYS 416 H -0.21 0.52 -0.18 -0.55 8.42 7.99 1xkvA1 LYS 416 HA -0.21 0.05 0.62 -0.75 4.32 4.03 1xkvA1 LYS 416 HB2 -0.27 -0.06 0.09 -0.04 1.87 1.60 1xkvA1 LYS 416 HB3 -0.55 0.09 0.11 -0.04 1.79 1.39 1xkvA1 LYS 416 HG2 -0.82 0.04 -0.12 -0.04 1.46 0.52 1xkvA1 LYS 416 HG3 -0.29 -0.05 0.10 -0.04 1.46 1.17 1xkvA1 LYS 416 HD2 -0.18 -0.05 0.01 -0.04 1.69 1.43 1xkvA1 LYS 416 HD3 -0.23 0.03 -0.01 -0.04 1.68 1.42 1xkvA1 LYS 416 HE2 -0.11 0.03 0.01 -0.04 2.99 2.88 1xkvA1 LYS 416 HE3 -0.12 -0.04 0.02 -0.04 2.99 2.81 1xkvA1 HIS 417 H -0.10 0.49 -0.06 -0.55 8.41 8.19 1xkvA1 HIS 417 HA -0.02 0.15 0.91 -0.75 4.63 4.91 1xkvA1 HIS 417 HB2 0.26 0.08 0.03 -0.04 3.26 3.59 1xkvA1 HIS 417 HB3 0.14 -0.02 0.06 -0.04 3.20 3.34 1xkvA1 HIS 417 HD2 -0.26 -0.02 -0.04 -0.04 6.97 6.61 1xkvA1 HIS 417 HE1 -0.22 -0.02 -0.04 -0.04 7.75 7.43 1xkvA1 ALA 418 H 0.00 0.40 -0.11 -0.55 8.40 8.15 1xkvA1 ALA 418 HA -0.00 0.07 0.38 -0.75 4.34 4.04 1xkvA1 ALA 418 HB3 -0.01 -0.02 -0.00 -0.04 1.41 1.33 1xkvA1 PRO 419 HA -0.00 0.18 0.55 -0.51 4.44 4.65 1xkvA1 PRO 419 HB2 -0.06 -0.08 -0.44 -0.04 2.28 1.66 1xkvA1 PRO 419 HB3 0.06 0.36 -0.17 -0.04 2.02 2.23 1xkvA1 PRO 419 HG2 0.03 -0.08 -0.23 -0.04 2.03 1.71 1xkvA1 PRO 419 HG3 0.31 -0.03 -0.19 -0.04 2.03 2.08 1xkvA1 PRO 419 HD2 0.09 0.00 0.11 -0.04 3.68 3.85 1xkvA1 PRO 419 HD3 0.28 0.10 -0.29 -0.04 3.65 3.70 1xkvA1 ARG 420 H -0.09 0.68 0.31 -0.55 8.46 8.80 1xkvA1 ARG 420 HA -0.23 0.08 0.71 -0.75 4.34 4.14 1xkvA1 ARG 420 HB2 -0.04 0.04 0.23 -0.04 1.90 2.09 1xkvA1 ARG 420 HB3 -0.38 -0.06 0.03 -0.04 1.80 1.34 1xkvA1 ARG 420 HG2 -0.12 -0.02 0.03 -0.04 1.67 1.52 1xkvA1 ARG 420 HG3 -0.06 0.11 0.06 -0.04 1.67 1.73 1xkvA1 ARG 420 HD2 0.11 -0.05 -0.00 -0.04 3.22 3.24 1xkvA1 ARG 420 HD3 0.01 -0.04 0.01 -0.04 3.22 3.16 1xkvA1 VAL 421 H -0.44 0.23 0.19 -0.55 8.24 7.67 1xkvA1 VAL 421 HA -0.47 0.29 1.09 -0.75 4.13 4.29 1xkvA1 VAL 421 HB -0.27 -0.01 0.04 -0.04 2.12 1.85 1xkvA1 VAL 421 HG13 -0.58 -0.02 -0.18 -0.04 0.97 0.15 1xkvA1 VAL 421 HG23 -0.19 0.04 -0.27 -0.04 0.95 0.48 1xkvA1 TYR 422 H -0.35 0.74 0.42 -0.55 8.29 8.55 1xkvA1 TYR 422 HA -0.17 0.28 1.26 -0.75 4.56 5.17 1xkvA1 TYR 422 HB2 -0.06 -0.05 0.00 -0.04 3.06 2.91 1xkvA1 TYR 422 HB3 -0.02 0.02 -0.02 -0.04 2.98 2.92 1xkvA1 TYR 422 HD2 -0.45 0.05 -0.22 -0.04 7.15 6.49 1xkvA1 TYR 422 HE2 -0.12 0.03 -0.14 -0.04 6.85 6.57 1xkvA1 LEU 423 H -0.08 0.60 0.33 -0.55 8.37 8.68 1xkvA1 LEU 423 HA 0.13 0.16 0.86 -0.75 4.35 4.76 1xkvA1 LEU 423 HB2 -0.19 -0.03 -0.01 -0.04 1.64 1.37 1xkvA1 LEU 423 HB3 -0.39 -0.03 0.12 -0.04 1.64 1.30 1xkvA1 LEU 423 HG -0.08 0.02 -0.27 -0.04 1.64 1.27 1xkvA1 LEU 423 HD13 0.20 0.03 -0.05 -0.04 0.93 1.06 1xkvA1 LEU 423 HD23 -0.56 -0.02 -0.09 -0.04 0.89 0.17 1xkvA1 VAL 424 H 0.16 0.80 0.32 -0.55 8.24 8.97 1xkvA1 VAL 424 HA -0.01 0.34 1.10 -0.75 4.13 4.80 1xkvA1 VAL 424 HB 0.10 -0.08 0.03 -0.04 2.12 2.14 1xkvA1 VAL 424 HG13 -0.07 0.02 -0.20 -0.04 0.97 0.68 1xkvA1 VAL 424 HG23 0.16 -0.00 -0.23 -0.04 0.95 0.84 1xkvA1 ASN 425 H -0.05 0.56 0.10 -0.55 8.53 8.60 1xkvA1 ASN 425 HA 0.13 0.24 0.99 -0.75 4.76 5.37 1xkvA1 ASN 425 HB2 0.14 -0.08 -0.09 -0.04 2.88 2.82 1xkvA1 ASN 425 HB3 0.08 0.20 -0.13 -0.04 2.79 2.89 1xkvA1 ASN 425 HD21 0.43 0.10 0.00 -0.04 7.03 7.53 1xkvA1 ASN 425 HD22 0.38 0.60 -0.13 -0.04 7.74 8.54 1xkvA1 THR 426 H 0.08 0.42 0.18 -0.55 8.28 8.41 1xkvA1 THR 426 HA -0.04 0.15 0.66 -0.75 4.39 4.40 1xkvA1 THR 426 HB -0.03 -0.04 0.18 -0.04 4.32 4.39 1xkvA1 THR 426 HG23 -0.03 0.02 -0.06 -0.04 1.22 1.12 1xkvA1 GLY 427 H 0.22 0.02 -0.52 -0.55 8.43 7.60 1xkvA1 GLY 427 HA2 -0.09 0.20 0.63 -0.51 4.01 4.24 1xkvA1 GLY 427 HA3 0.41 -0.22 0.21 -0.51 4.01 3.90 1xkvA1 TRP 428 H 0.66 0.35 0.05 -0.55 7.97 8.49 1xkvA1 TRP 428 HA -0.21 0.29 1.02 -0.75 4.62 4.98 1xkvA1 TRP 428 HB2 0.10 -0.10 0.00 -0.04 3.23 3.19 1xkvA1 TRP 428 HB3 -0.05 0.22 -0.17 -0.04 3.23 3.19 1xkvA1 TRP 428 HD1 -0.09 0.10 -0.70 -0.04 7.22 6.49 1xkvA1 TRP 428 HE1 0.01 -0.00 -0.14 -0.04 10.20 10.02 1xkvA1 TRP 428 HE3 0.12 -0.11 -0.47 -0.04 7.59 7.09 1xkvA1 TRP 428 HZ2 0.29 0.00 -0.07 -0.04 7.44 7.62 1xkvA1 TRP 428 HZ3 0.05 0.04 -0.15 -0.04 7.13 7.03 1xkvA1 TRP 428 HH2 0.06 0.02 -0.05 -0.04 7.19 7.17 1xkvA1 THR 429 H -0.45 0.65 0.34 -0.55 8.28 8.27 1xkvA1 THR 429 HA 0.03 0.17 0.77 -0.75 4.39 4.60 1xkvA1 THR 429 HB -1.11 0.08 -0.11 -0.04 4.32 3.14 1xkvA1 THR 429 HG23 -1.41 0.01 -0.09 -0.04 1.22 -0.32 1xkvA1 GLY 430 H 0.14 0.20 0.08 -0.55 8.43 8.32 1xkvA1 GLY 430 HA2 0.06 0.19 0.12 -0.51 4.01 3.87 1xkvA1 GLY 430 HA3 -0.01 0.06 0.52 -0.51 4.01 4.07 1xkvA1 GLY 431 H -0.16 0.15 -0.46 -0.55 8.43 7.41 1xkvA1 GLY 431 HA2 -2.72 0.00 0.21 -0.51 4.01 0.99 1xkvA1 GLY 431 HA3 -0.86 0.14 0.60 -0.51 4.01 3.37 1xkvA1 PRO 432 HA 0.04 0.11 0.13 -0.51 4.44 4.21 1xkvA1 PRO 432 HB2 -0.11 0.13 -0.02 -0.04 2.28 2.24 1xkvA1 PRO 432 HB3 -0.00 0.02 0.16 -0.04 2.02 2.15 1xkvA1 PRO 432 HG2 -0.01 0.01 0.05 -0.04 2.03 2.04 1xkvA1 PRO 432 HG3 0.29 0.12 0.04 -0.04 2.03 2.44 1xkvA1 PRO 432 HD2 -0.46 0.09 0.11 -0.04 3.68 3.38 1xkvA1 PRO 432 HD3 -1.62 0.06 0.16 -0.04 3.65 2.21 1xkvA1 TYR 433 H -0.22 0.39 0.22 -0.55 8.29 8.13 1xkvA1 TYR 433 HA -0.88 -0.02 0.33 -0.75 4.56 3.24 1xkvA1 TYR 433 HB2 -0.96 -0.05 0.14 -0.04 3.06 2.14 1xkvA1 TYR 433 HB3 -0.45 0.09 0.12 -0.04 2.98 2.71 1xkvA1 TYR 433 HD2 -0.90 0.11 -0.08 -0.04 7.15 6.23 1xkvA1 TYR 433 HE2 0.04 0.01 -0.08 -0.04 6.85 6.78 1xkvA1 GLY 434 H -0.54 0.16 0.10 -0.55 8.43 7.60 1xkvA1 GLY 434 HA2 -0.40 -0.05 0.35 -0.51 4.01 3.40 1xkvA1 GLY 434 HA3 -0.29 0.22 0.71 -0.51 4.01 4.14 1xkvA1 VAL 435 H -0.19 0.46 -0.39 -0.55 8.24 7.57 1xkvA1 VAL 435 HA -0.11 0.11 0.86 -0.75 4.13 4.23 1xkvA1 VAL 435 HB -0.28 -0.02 0.01 -0.04 2.12 1.79 1xkvA1 VAL 435 HG13 -0.19 -0.01 -0.05 -0.04 0.97 0.68 1xkvA1 VAL 435 HG23 -0.14 -0.00 -0.13 -0.04 0.95 0.64 1xkvA1 GLY 436 H -0.14 0.50 -0.21 -0.55 8.43 8.04 1xkvA1 GLY 436 HA2 0.01 0.11 0.44 -0.51 4.01 4.07 1xkvA1 GLY 436 HA3 -0.05 0.16 0.05 -0.51 4.01 3.66 1xkvA1 TYR 437 H -0.24 0.49 0.26 -0.55 8.29 8.26 1xkvA1 TYR 437 HA 0.11 0.13 0.80 -0.75 4.56 4.85 1xkvA1 TYR 437 HB2 -0.09 -0.02 0.05 -0.04 3.06 2.95 1xkvA1 TYR 437 HB3 -0.05 0.04 -0.13 -0.04 2.98 2.81 1xkvA1 TYR 437 HD2 -0.12 0.11 -0.15 -0.04 7.15 6.95 1xkvA1 TYR 437 HE2 -0.10 -0.01 -0.10 -0.04 6.85 6.61 1xkvA1 ARG 438 H -0.19 0.10 0.08 -0.55 8.46 7.90 1xkvA1 ARG 438 HA -1.17 0.24 0.69 -0.75 4.34 3.34 1xkvA1 ARG 438 HB2 -1.38 -0.09 -0.01 -0.04 1.90 0.38 1xkvA1 ARG 438 HB3 -0.40 -0.08 0.06 -0.04 1.80 1.34 1xkvA1 ARG 438 HG2 -0.36 0.14 -0.18 -0.04 1.67 1.23 1xkvA1 ARG 438 HG3 -0.80 0.28 0.07 -0.04 1.67 1.17 1xkvA1 ARG 438 HD2 -1.07 -0.12 -0.02 -0.04 3.22 1.97 1xkvA1 ARG 438 HD3 -0.31 -0.10 -0.01 -0.04 3.22 2.76 1xkvA1 PHE 439 H -0.37 0.53 0.17 -0.55 8.34 8.12 1xkvA1 PHE 439 HA -0.10 0.01 0.31 -0.75 4.62 4.08 1xkvA1 PHE 439 HB2 -0.15 0.03 0.02 -0.04 3.15 3.00 1xkvA1 PHE 439 HB3 -0.08 -0.04 -0.06 -0.04 3.06 2.83 1xkvA1 PHE 439 HD2 -0.08 -0.03 -0.16 -0.04 7.28 6.98 1xkvA1 PHE 439 HE2 0.01 0.00 -0.15 -0.04 7.38 7.21 1xkvA1 PHE 439 HZ 0.02 0.07 -0.02 -0.04 7.32 7.35 1xkvA1 PRO 440 HA -0.00 0.09 0.59 -0.51 4.44 4.61 1xkvA1 PRO 440 HB2 0.02 -0.04 0.06 -0.04 2.28 2.28 1xkvA1 PRO 440 HB3 0.02 0.06 0.14 -0.04 2.02 2.21 1xkvA1 PRO 440 HG2 0.09 -0.10 0.13 -0.04 2.03 2.10 1xkvA1 PRO 440 HG3 0.08 0.05 0.09 -0.04 2.03 2.20 1xkvA1 PRO 440 HD2 0.24 0.05 0.21 -0.04 3.68 4.13 1xkvA1 PRO 440 HD3 0.21 0.23 0.15 -0.04 3.65 4.19 1xkvA1 LEU 441 H -0.03 0.14 0.17 -0.55 8.37 8.11 1xkvA1 LEU 441 HA -0.04 0.09 0.32 -0.75 4.35 3.96 1xkvA1 LEU 441 HB2 -0.04 -0.01 0.18 -0.04 1.64 1.73 1xkvA1 LEU 441 HB3 -0.04 0.03 -0.03 -0.04 1.64 1.57 1xkvA1 LEU 441 HG -0.06 0.03 0.05 -0.04 1.64 1.61 1xkvA1 LEU 441 HD13 -0.05 0.00 -0.00 -0.04 0.93 0.84 1xkvA1 LEU 441 HD23 -0.08 -0.01 -0.01 -0.04 0.89 0.76 1xkvA1 PRO 442 HA -0.03 0.06 0.41 -0.51 4.44 4.37 1xkvA1 PRO 442 HB2 -0.00 0.04 -0.02 -0.04 2.28 2.25 1xkvA1 PRO 442 HB3 -0.02 0.05 0.06 -0.04 2.02 2.07 1xkvA1 PRO 442 HG2 -0.01 0.04 0.03 -0.04 2.03 2.05 1xkvA1 PRO 442 HG3 -0.02 0.06 0.03 -0.04 2.03 2.06 1xkvA1 PRO 442 HD2 -0.00 0.05 -0.15 -0.04 3.68 3.54 1xkvA1 PRO 442 HD3 -0.02 0.07 0.09 -0.04 3.65 3.75 1xkvA1 VAL 443 H 0.01 0.42 -0.32 -0.55 8.24 7.80 1xkvA1 VAL 443 HA -0.01 0.09 0.47 -0.75 4.13 3.93 1xkvA1 VAL 443 HB 0.09 0.15 0.10 -0.04 2.12 2.42 1xkvA1 VAL 443 HG13 0.04 -0.00 -0.13 -0.04 0.97 0.84 1xkvA1 VAL 443 HG23 0.10 -0.02 0.04 -0.04 0.95 1.03 1xkvA1 THR 444 H -0.06 0.31 -0.10 -0.55 8.28 7.88 1xkvA1 THR 444 HA -0.18 0.06 0.32 -0.75 4.39 3.83 1xkvA1 THR 444 HB -0.10 0.06 0.09 -0.04 4.32 4.33 1xkvA1 THR 444 HG23 -0.14 0.00 -0.13 -0.04 1.22 0.91 1xkvA1 ARG 445 H -0.08 0.64 -0.12 -0.55 8.46 8.35 1xkvA1 ARG 445 HA -0.12 0.03 0.34 -0.75 4.34 3.83 1xkvA1 ARG 445 HB2 -0.06 0.03 0.09 -0.04 1.90 1.92 1xkvA1 ARG 445 HB3 -0.08 -0.03 -0.03 -0.04 1.80 1.62 1xkvA1 ARG 445 HG2 -0.11 0.03 -0.00 -0.04 1.67 1.55 1xkvA1 ARG 445 HG3 -0.08 0.07 -0.04 -0.04 1.67 1.58 1xkvA1 ARG 445 HD2 -0.06 -0.06 -0.06 -0.04 3.22 2.99 1xkvA1 ARG 445 HD3 -0.07 0.01 -0.01 -0.04 3.22 3.11 1xkvA1 ALA 446 H -0.06 0.55 -0.28 -0.55 8.40 8.06 1xkvA1 ALA 446 HA -0.06 -0.06 0.37 -0.75 4.34 3.84 1xkvA1 ALA 446 HB3 -0.04 0.04 0.09 -0.04 1.41 1.46 1xkvA1 LEU 447 H -0.10 0.53 -0.27 -0.55 8.37 7.98 1xkvA1 LEU 447 HA -0.09 0.00 0.33 -0.75 4.35 3.84 1xkvA1 LEU 447 HB2 -0.15 0.18 0.11 -0.04 1.64 1.74 1xkvA1 LEU 447 HB3 -0.13 -0.06 -0.13 -0.04 1.64 1.28 1xkvA1 LEU 447 HG -0.11 0.13 -0.08 -0.04 1.64 1.53 1xkvA1 LEU 447 HD13 -0.22 -0.02 -0.21 -0.04 0.93 0.44 1xkvA1 LEU 447 HD23 -0.09 -0.02 -0.16 -0.04 0.89 0.59 1xkvA1 LEU 448 H -0.16 0.59 -0.11 -0.55 8.37 8.15 1xkvA1 LEU 448 HA -0.26 0.00 0.34 -0.75 4.35 3.68 1xkvA1 LEU 448 HB2 -0.21 0.12 0.12 -0.04 1.64 1.63 1xkvA1 LEU 448 HB3 -0.23 -0.00 -0.10 -0.04 1.64 1.27 1xkvA1 LEU 448 HG -1.08 -0.04 -0.08 -0.04 1.64 0.39 1xkvA1 LEU 448 HD13 -0.33 0.00 -0.12 -0.04 0.93 0.44 1xkvA1 LEU 448 HD23 -0.22 0.01 -0.11 -0.04 0.89 0.52 1xkvA1 LYS 449 H -0.10 0.69 -0.16 -0.55 8.42 8.30 1xkvA1 LYS 449 HA -0.05 -0.01 0.34 -0.75 4.32 3.84 1xkvA1 LYS 449 HB2 -0.06 0.01 0.06 -0.04 1.87 1.84 1xkvA1 LYS 449 HB3 -0.05 0.18 0.13 -0.04 1.79 2.00 1xkvA1 LYS 449 HG2 -0.03 -0.02 -0.28 -0.04 1.46 1.09 1xkvA1 LYS 449 HG3 -0.03 -0.06 -0.02 -0.04 1.46 1.31 1xkvA1 LYS 449 HD2 -0.03 -0.02 -0.04 -0.04 1.69 1.55 1xkvA1 LYS 449 HD3 -0.03 0.05 -0.04 -0.04 1.68 1.61 1xkvA1 LYS 449 HE2 -0.02 -0.01 -0.07 -0.04 2.99 2.85 1xkvA1 LYS 449 HE3 -0.02 -0.02 -0.05 -0.04 2.99 2.86 1xkvA1 ALA 450 H -0.07 0.61 -0.23 -0.55 8.40 8.17 1xkvA1 ALA 450 HA -0.03 -0.06 0.37 -0.75 4.34 3.87 1xkvA1 ALA 450 HB3 -0.05 0.06 0.04 -0.04 1.41 1.42 1xkvA1 ALA 451 H -0.10 0.57 -0.27 -0.55 8.40 8.06 1xkvA1 ALA 451 HA -0.09 -0.08 0.40 -0.75 4.34 3.81 1xkvA1 ALA 451 HB3 -0.43 0.03 0.02 -0.04 1.41 0.98 1xkvA1 LEU 452 H -0.00 0.70 -0.08 -0.55 8.37 8.44 1xkvA1 LEU 452 HA 0.07 0.05 0.38 -0.75 4.35 4.10 1xkvA1 LEU 452 HB2 0.01 0.06 0.08 -0.04 1.64 1.75 1xkvA1 LEU 452 HB3 0.04 -0.08 -0.05 -0.04 1.64 1.51 1xkvA1 LEU 452 HG 0.09 0.15 -0.02 -0.04 1.64 1.81 1xkvA1 LEU 452 HD13 0.03 -0.02 -0.17 -0.04 0.93 0.73 1xkvA1 LEU 452 HD23 0.20 -0.01 -0.12 -0.04 0.89 0.92 1xkvA1 SER 453 H 0.00 0.49 -0.21 -0.55 8.46 8.20 1xkvA1 SER 453 HA 0.01 0.07 0.49 -0.75 4.49 4.31 1xkvA1 SER 453 HB2 0.00 -0.06 0.10 -0.04 3.95 3.95 1xkvA1 SER 453 HB3 -0.00 0.07 0.09 -0.04 3.93 4.04 1xkvA1 GLY 454 H 0.03 0.35 -0.39 -0.55 8.43 7.87 1xkvA1 GLY 454 HA2 0.05 0.08 0.29 -0.51 4.01 3.92 1xkvA1 GLY 454 HA3 0.03 0.18 0.74 -0.51 4.01 4.45 1xkvA1 ALA 455 H 0.02 0.23 -0.10 -0.55 8.40 8.00 1xkvA1 ALA 455 HA 0.02 0.06 0.36 -0.75 4.34 4.03 1xkvA1 ALA 455 HB3 -0.00 0.02 0.09 -0.04 1.41 1.47 1xkvA1 LEU 456 H 0.05 0.23 -0.33 -0.55 8.37 7.78 1xkvA1 LEU 456 HA 0.05 0.13 0.52 -0.75 4.35 4.30 1xkvA1 LEU 456 HB2 0.16 0.05 -0.05 -0.04 1.64 1.75 1xkvA1 LEU 456 HB3 0.22 0.01 0.03 -0.04 1.64 1.86 1xkvA1 LEU 456 HG -0.02 -0.01 -0.51 -0.04 1.64 1.06 1xkvA1 LEU 456 HD13 -0.06 0.01 -0.10 -0.04 0.93 0.74 1xkvA1 LEU 456 HD23 -0.04 0.01 -0.13 -0.04 0.89 0.68 1xkvA1 GLU 457 H 0.09 0.45 -0.44 -0.55 8.60 8.15 1xkvA1 GLU 457 HA 0.12 0.10 0.56 -0.75 4.29 4.31 1xkvA1 GLU 457 HB2 0.05 0.20 0.11 -0.04 2.09 2.42 1xkvA1 GLU 457 HB3 0.04 -0.05 0.08 -0.04 1.99 2.01 1xkvA1 GLU 457 HG2 0.08 -0.07 0.02 -0.04 2.34 2.33 1xkvA1 GLU 457 HG3 0.04 0.00 0.06 -0.04 2.34 2.40 1xkvA1 ASN 458 H 0.07 0.25 -0.35 -0.55 8.53 7.96 1xkvA1 ASN 458 HA 0.06 0.21 0.89 -0.75 4.76 5.17 1xkvA1 ASN 458 HB2 0.03 0.04 0.09 -0.04 2.88 3.00 1xkvA1 ASN 458 HB3 0.03 -0.06 0.17 -0.04 2.79 2.88 1xkvA1 ASN 458 HD21 0.03 -0.02 -0.12 -0.04 7.03 6.88 1xkvA1 ASN 458 HD22 0.03 0.08 -0.09 -0.04 7.74 7.72 1xkvA1 VAL 459 H 0.16 0.30 -0.33 -0.55 8.24 7.81 1xkvA1 VAL 459 HA 0.02 0.18 0.97 -0.75 4.13 4.54 1xkvA1 VAL 459 HB -0.10 -0.03 0.10 -0.04 2.12 2.05 1xkvA1 VAL 459 HG13 -0.02 0.03 -0.14 -0.04 0.97 0.79 1xkvA1 VAL 459 HG23 -0.20 0.02 -0.05 -0.04 0.95 0.68 1xkvA1 PRO 460 HA 0.12 0.08 0.56 -0.51 4.44 4.69 1xkvA1 PRO 460 HB2 0.00 -0.02 0.03 -0.04 2.28 2.26 1xkvA1 PRO 460 HB3 0.04 0.04 0.10 -0.04 2.02 2.15 1xkvA1 PRO 460 HG2 0.01 0.01 0.06 -0.04 2.03 2.06 1xkvA1 PRO 460 HG3 0.03 0.06 0.02 -0.04 2.03 2.09 1xkvA1 PRO 460 HD2 -0.03 0.03 0.19 -0.04 3.68 3.83 1xkvA1 PRO 460 HD3 0.00 0.18 0.22 -0.04 3.65 4.01 1xkvA1 TYR 461 H 0.23 0.14 0.22 -0.55 8.29 8.33 1xkvA1 TYR 461 HA 0.03 0.25 1.04 -0.75 4.56 5.12 1xkvA1 TYR 461 HB2 0.02 -0.05 0.01 -0.04 3.06 3.00 1xkvA1 TYR 461 HB3 0.03 -0.05 0.00 -0.04 2.98 2.92 1xkvA1 TYR 461 HD2 0.03 -0.04 -0.37 -0.04 7.15 6.73 1xkvA1 TYR 461 HE2 0.03 0.04 -0.07 -0.04 6.85 6.82 1xkvA1 ARG 462 H 0.18 0.58 0.35 -0.55 8.46 9.02 1xkvA1 ARG 462 HA 0.09 0.08 0.72 -0.75 4.34 4.47 1xkvA1 ARG 462 HB2 0.06 -0.01 0.05 -0.04 1.90 1.95 1xkvA1 ARG 462 HB3 0.05 0.01 -0.13 -0.04 1.80 1.69 1xkvA1 ARG 462 HG2 0.06 0.18 -0.01 -0.04 1.67 1.87 1xkvA1 ARG 462 HG3 0.09 -0.03 -0.28 -0.04 1.67 1.41 1xkvA1 ARG 462 HD2 0.04 -0.04 -0.08 -0.04 3.22 3.10 1xkvA1 ARG 462 HD3 0.03 -0.01 -0.10 -0.04 3.22 3.10 1xkvA1 ARG 463 H 0.06 0.11 0.11 -0.55 8.46 8.20 1xkvA1 ARG 463 HA 0.12 0.22 0.60 -0.75 4.34 4.52 1xkvA1 ARG 463 HB2 0.03 -0.08 0.08 -0.04 1.90 1.89 1xkvA1 ARG 463 HB3 0.03 0.13 -0.10 -0.04 1.80 1.81 1xkvA1 ARG 463 HG2 0.05 -0.10 -0.09 -0.04 1.67 1.49 1xkvA1 ARG 463 HG3 0.02 -0.03 -0.02 -0.04 1.67 1.60 1xkvA1 ARG 463 HD2 0.02 0.24 0.01 -0.04 3.22 3.44 1xkvA1 ARG 463 HD3 0.07 -0.02 -0.24 -0.04 3.22 2.99 1xkvA1 ASP 464 H 0.15 0.73 0.13 -0.55 8.40 8.86 1xkvA1 ASP 464 HA 0.10 0.11 0.46 -0.75 4.63 4.55 1xkvA1 ASP 464 HB2 0.30 0.20 0.10 -0.04 2.71 3.26 1xkvA1 ASP 464 HB3 -0.16 -0.21 0.09 -0.04 2.70 2.38 1xkvA1 PRO 465 HA -0.02 0.14 0.42 -0.51 4.44 4.47 1xkvA1 PRO 465 HB2 0.01 -0.03 0.06 -0.04 2.28 2.28 1xkvA1 PRO 465 HB3 -0.00 0.03 0.09 -0.04 2.02 2.10 1xkvA1 PRO 465 HG2 0.03 -0.00 0.10 -0.04 2.03 2.12 1xkvA1 PRO 465 HG3 0.02 0.12 0.11 -0.04 2.03 2.24 1xkvA1 PRO 465 HD2 0.08 0.00 0.23 -0.04 3.68 3.96 1xkvA1 PRO 465 HD3 0.06 0.25 0.31 -0.04 3.65 4.23 1xkvA1 VAL 466 H 0.00 0.04 -0.09 -0.55 8.24 7.64 1xkvA1 VAL 466 HA -0.20 0.22 0.79 -0.75 4.13 4.19 1xkvA1 VAL 466 HB -0.08 -0.06 0.06 -0.04 2.12 2.00 1xkvA1 VAL 466 HG13 -0.62 0.05 -0.19 -0.04 0.97 0.17 1xkvA1 VAL 466 HG23 -0.07 -0.01 -0.04 -0.04 0.95 0.80 1xkvA1 PHE 467 H -0.03 -0.01 -0.04 -0.55 8.34 7.71 1xkvA1 PHE 467 HA -0.36 0.18 0.72 -0.75 4.62 4.41 1xkvA1 PHE 467 HB2 -1.31 -0.03 0.04 -0.04 3.15 1.80 1xkvA1 PHE 467 HB3 -1.13 0.06 0.07 -0.04 3.06 2.02 1xkvA1 PHE 467 HD2 -0.18 -0.00 -0.02 -0.04 7.28 7.04 1xkvA1 PHE 467 HE2 -0.20 0.00 -0.11 -0.04 7.38 7.03 1xkvA1 PHE 467 HZ -0.02 -0.03 -0.13 -0.04 7.32 7.10 1xkvA1 GLY 468 H -0.19 0.18 -0.31 -0.55 8.43 7.56 1xkvA1 GLY 468 HA2 -0.08 0.16 0.30 -0.51 4.01 3.88 1xkvA1 GLY 468 HA3 -0.13 0.13 0.27 -0.51 4.01 3.77 1xkvA1 PHE 469 H -0.71 -0.01 -0.51 -0.55 8.34 6.56 1xkvA1 PHE 469 HA 0.02 0.14 0.69 -0.75 4.62 4.71 1xkvA1 PHE 469 HB2 0.01 0.16 0.04 -0.04 3.15 3.33 1xkvA1 PHE 469 HB3 0.04 -0.01 0.05 -0.04 3.06 3.10 1xkvA1 PHE 469 HD2 -0.01 0.00 -0.18 -0.04 7.28 7.05 1xkvA1 PHE 469 HE2 -0.23 -0.01 -0.05 -0.04 7.38 7.05 1xkvA1 PHE 469 HZ -0.43 -0.04 -0.04 -0.04 7.32 6.77 1xkvA1 GLU 470 H 0.17 0.32 0.26 -0.55 8.60 8.80 1xkvA1 GLU 470 HA 0.20 0.17 0.74 -0.75 4.29 4.65 1xkvA1 GLU 470 HB2 -0.02 0.05 0.19 -0.04 2.09 2.27 1xkvA1 GLU 470 HB3 0.07 -0.00 -0.01 -0.04 1.99 2.01 1xkvA1 GLU 470 HG2 0.05 0.00 -0.08 -0.04 2.34 2.27 1xkvA1 GLU 470 HG3 -0.02 0.01 0.07 -0.04 2.34 2.35 1xkvA1 VAL 471 H 0.25 0.62 0.42 -0.55 8.24 8.98 1xkvA1 VAL 471 HA 0.11 0.20 1.10 -0.75 4.13 4.79 1xkvA1 VAL 471 HB 0.11 -0.08 0.11 -0.04 2.12 2.22 1xkvA1 VAL 471 HG13 0.03 0.14 0.12 -0.04 0.97 1.22 1xkvA1 VAL 471 HG23 0.22 -0.00 -0.08 -0.04 0.95 1.05 1xkvA1 PRO 472 HA -0.84 0.15 0.62 -0.51 4.44 3.86 1xkvA1 PRO 472 HB2 -0.29 0.16 0.03 -0.04 2.28 2.14 1xkvA1 PRO 472 HB3 -0.65 0.04 0.08 -0.04 2.02 1.45 1xkvA1 PRO 472 HG2 -0.11 0.00 0.04 -0.04 2.03 1.92 1xkvA1 PRO 472 HG3 -0.09 0.01 -0.02 -0.04 2.03 1.88 1xkvA1 PRO 472 HD2 -0.02 0.31 0.28 -0.04 3.68 4.22 1xkvA1 PRO 472 HD3 0.05 0.06 0.09 -0.04 3.65 3.82 1xkvA1 LEU 473 H -0.22 0.74 0.34 -0.55 8.37 8.69 1xkvA1 LEU 473 HA -0.04 0.10 0.55 -0.75 4.35 4.21 1xkvA1 LEU 473 HB2 -0.05 0.07 0.04 -0.04 1.64 1.66 1xkvA1 LEU 473 HB3 -0.02 -0.09 0.05 -0.04 1.64 1.54 1xkvA1 LEU 473 HG -0.01 0.03 -0.27 -0.04 1.64 1.35 1xkvA1 LEU 473 HD13 0.01 -0.03 -0.16 -0.04 0.93 0.72 1xkvA1 LEU 473 HD23 0.01 -0.01 -0.07 -0.04 0.89 0.78 1xkvA1 GLU 474 H -0.14 0.27 -0.09 -0.55 8.60 8.10 1xkvA1 GLU 474 HA -0.04 0.08 0.46 -0.75 4.29 4.04 1xkvA1 GLU 474 HB2 -0.03 -0.06 0.02 -0.04 2.09 1.98 1xkvA1 GLU 474 HB3 -0.03 0.09 -0.08 -0.04 1.99 1.93 1xkvA1 GLU 474 HG2 -0.05 -0.04 -0.10 -0.04 2.34 2.10 1xkvA1 GLU 474 HG3 -0.05 0.05 -0.16 -0.04 2.34 2.13 1xkvA1 ALA 475 H -0.03 0.25 0.03 -0.55 8.40 8.10 1xkvA1 ALA 475 HA -0.05 0.16 0.51 -0.75 4.34 4.21 1xkvA1 ALA 475 HB3 -0.06 0.04 -0.19 -0.04 1.41 1.17 1xkvA1 PRO 476 HA -0.02 -0.06 0.44 -0.51 4.44 4.30 1xkvA1 PRO 476 HB2 -0.02 0.04 -0.02 -0.04 2.28 2.24 1xkvA1 PRO 476 HB3 -0.01 0.02 0.09 -0.04 2.02 2.07 1xkvA1 PRO 476 HG2 -0.02 0.05 0.06 -0.04 2.03 2.08 1xkvA1 PRO 476 HG3 -0.01 0.04 0.04 -0.04 2.03 2.06 1xkvA1 PRO 476 HD2 -0.03 0.13 0.09 -0.04 3.68 3.83 1xkvA1 PRO 476 HD3 -0.02 0.17 0.06 -0.04 3.65 3.82 1xkvA1 GLY 477 H -0.01 0.08 0.18 -0.55 8.43 8.12 1xkvA1 GLY 477 HA2 -0.01 -0.05 0.31 -0.51 4.01 3.75 1xkvA1 GLY 477 HA3 -0.02 0.11 0.46 -0.51 4.01 4.05 1xkvA1 VAL 478 H -0.01 0.36 -0.12 -0.55 8.24 7.92 1xkvA1 VAL 478 HA 0.00 0.17 0.83 -0.75 4.13 4.37 1xkvA1 VAL 478 HB -0.03 0.03 -0.15 -0.04 2.12 1.93 1xkvA1 VAL 478 HG13 -0.00 0.01 -0.21 -0.04 0.97 0.73 1xkvA1 VAL 478 HG23 -0.04 0.04 -0.44 -0.04 0.95 0.47 1xkvA1 PRO 479 HA 0.02 0.01 0.49 -0.51 4.44 4.45 1xkvA1 PRO 479 HB2 0.06 -0.06 0.11 -0.04 2.28 2.35 1xkvA1 PRO 479 HB3 0.03 0.02 0.09 -0.04 2.02 2.12 1xkvA1 PRO 479 HG2 0.04 0.06 0.06 -0.04 2.03 2.15 1xkvA1 PRO 479 HG3 0.02 0.04 0.02 -0.04 2.03 2.08 1xkvA1 PRO 479 HD2 0.05 0.11 0.17 -0.04 3.68 3.96 1xkvA1 PRO 479 HD3 0.02 0.22 0.12 -0.04 3.65 3.97 1xkvA1 GLN 480 H 0.01 0.13 0.23 -0.55 8.47 8.30 1xkvA1 GLN 480 HA 0.01 0.14 0.33 -0.75 4.36 4.07 1xkvA1 GLN 480 HB2 0.00 0.22 0.16 -0.04 2.15 2.49 1xkvA1 GLN 480 HB3 -0.00 -0.01 0.21 -0.04 2.02 2.18 1xkvA1 GLN 480 HG2 0.01 0.01 0.05 -0.04 2.40 2.43 1xkvA1 GLN 480 HG3 0.01 -0.16 0.11 -0.04 2.39 2.31 1xkvA1 GLN 480 HE21 0.02 0.02 -0.07 -0.04 6.97 6.90 1xkvA1 GLN 480 HE22 0.02 -0.04 -0.02 -0.04 7.69 7.60 1xkvA1 GLU 481 H 0.03 0.00 -0.31 -0.55 8.60 7.78 1xkvA1 GLU 481 HA 0.04 0.09 0.32 -0.75 4.29 3.98 1xkvA1 GLU 481 HB2 0.06 -0.04 -0.01 -0.04 2.09 2.06 1xkvA1 GLU 481 HB3 0.06 0.08 -0.06 -0.04 1.99 2.03 1xkvA1 GLU 481 HG2 0.04 0.04 -0.00 -0.04 2.34 2.38 1xkvA1 GLU 481 HG3 0.03 0.03 0.01 -0.04 2.34 2.37 1xkvA1 LEU 482 H 0.08 0.25 -0.33 -0.55 8.37 7.83 1xkvA1 LEU 482 HA 0.16 0.05 0.29 -0.75 4.35 4.09 1xkvA1 LEU 482 HB2 0.14 0.14 -0.04 -0.04 1.64 1.84 1xkvA1 LEU 482 HB3 0.38 -0.00 0.02 -0.04 1.64 1.99 1xkvA1 LEU 482 HG 0.12 -0.08 0.01 -0.04 1.64 1.65 1xkvA1 LEU 482 HD13 0.22 0.00 0.00 -0.04 0.93 1.11 1xkvA1 LEU 482 HD23 0.17 -0.00 -0.10 -0.04 0.89 0.92 1xkvA1 LEU 483 H 0.06 0.34 -0.50 -0.55 8.37 7.73 1xkvA1 LEU 483 HA 0.04 0.04 0.46 -0.75 4.35 4.14 1xkvA1 LEU 483 HB2 0.01 0.11 -0.00 -0.04 1.64 1.72 1xkvA1 LEU 483 HB3 -0.01 0.18 0.05 -0.04 1.64 1.82 1xkvA1 LEU 483 HG 0.01 -0.01 -0.15 -0.04 1.64 1.44 1xkvA1 LEU 483 HD13 -0.05 0.04 -0.45 -0.04 0.93 0.43 1xkvA1 LEU 483 HD23 -0.03 -0.01 -0.19 -0.04 0.89 0.62 1xkvA1 ASN 484 H 0.06 0.33 -0.34 -0.55 8.53 8.02 1xkvA1 ASN 484 HA 0.05 0.22 0.91 -0.75 4.76 5.19 1xkvA1 ASN 484 HB2 0.02 0.08 -0.03 -0.04 2.88 2.91 1xkvA1 ASN 484 HB3 0.02 0.01 0.18 -0.04 2.79 2.95 1xkvA1 ASN 484 HD21 -0.00 -0.04 -0.01 -0.04 7.03 6.94 1xkvA1 ASN 484 HD22 0.01 0.07 -0.02 -0.04 7.74 7.76 1xkvA1 PRO 485 HA 0.16 0.02 0.33 -0.51 4.44 4.44 1xkvA1 PRO 485 HB2 0.32 0.09 -0.10 -0.04 2.28 2.56 1xkvA1 PRO 485 HB3 0.28 0.12 -0.12 -0.04 2.02 2.27 1xkvA1 PRO 485 HG2 0.12 -0.15 0.06 -0.04 2.03 2.01 1xkvA1 PRO 485 HG3 0.22 0.11 -0.12 -0.04 2.03 2.19 1xkvA1 PRO 485 HD2 0.09 0.13 0.24 -0.04 3.68 4.11 1xkvA1 PRO 485 HD3 0.14 0.22 -0.02 -0.04 3.65 3.95 1xkvA1 ARG 486 H -0.35 0.13 -0.22 -0.55 8.46 7.47 1xkvA1 ARG 486 HA -1.59 0.04 0.41 -0.75 4.34 2.45 1xkvA1 ARG 486 HB2 -0.77 0.01 0.09 -0.04 1.90 1.19 1xkvA1 ARG 486 HB3 -0.29 0.03 0.04 -0.04 1.80 1.53 1xkvA1 ARG 486 HG2 -0.20 0.02 -0.11 -0.04 1.67 1.34 1xkvA1 ARG 486 HG3 -0.49 -0.05 0.10 -0.04 1.67 1.19 1xkvA1 ARG 486 HD2 -0.05 -0.01 0.02 -0.04 3.22 3.14 1xkvA1 ARG 486 HD3 -0.08 0.03 -0.00 -0.04 3.22 3.13 1xkvA1 GLU 487 H -0.09 0.35 -0.19 -0.55 8.60 8.13 1xkvA1 GLU 487 HA 0.00 0.07 0.52 -0.75 4.29 4.12 1xkvA1 GLU 487 HB2 0.02 0.20 0.09 -0.04 2.09 2.35 1xkvA1 GLU 487 HB3 0.02 -0.04 0.14 -0.04 1.99 2.07 1xkvA1 GLU 487 HG2 -0.04 -0.08 0.03 -0.04 2.34 2.21 1xkvA1 GLU 487 HG3 -0.00 0.01 0.04 -0.04 2.34 2.34 1xkvA1 THR 488 H 0.11 0.40 -0.48 -0.55 8.28 7.76 1xkvA1 THR 488 HA 0.12 0.13 0.72 -0.75 4.39 4.60 1xkvA1 THR 488 HB 0.13 -0.07 0.10 -0.04 4.32 4.44 1xkvA1 THR 488 HG23 0.11 0.03 -0.14 -0.04 1.22 1.18 1xkvA1 TRP 489 H 0.37 0.27 -0.22 -0.55 7.97 7.84 1xkvA1 TRP 489 HA 0.08 0.24 0.51 -0.75 4.62 4.70 1xkvA1 TRP 489 HB2 0.07 0.13 0.00 -0.04 3.23 3.39 1xkvA1 TRP 489 HB3 0.12 -0.12 -0.19 -0.04 3.23 3.00 1xkvA1 TRP 489 HD1 0.13 0.05 -0.14 -0.04 7.22 7.22 1xkvA1 TRP 489 HE1 0.29 0.38 -0.00 -0.04 10.20 10.82 1xkvA1 TRP 489 HE3 0.15 -0.02 -0.07 -0.04 7.59 7.61 1xkvA1 TRP 489 HZ2 0.16 0.34 -0.14 -0.04 7.44 7.77 1xkvA1 TRP 489 HZ3 0.09 -0.04 -0.18 -0.04 7.13 6.96 1xkvA1 TRP 489 HH2 0.09 0.00 -0.02 -0.04 7.19 7.22 1xkvA1 ALA 490 H 0.10 0.19 0.13 -0.55 8.40 8.27 1xkvA1 ALA 490 HA 0.10 0.13 0.41 -0.75 4.34 4.22 1xkvA1 ALA 490 HB3 0.05 -0.00 0.12 -0.04 1.41 1.53 1xkvA1 ASP 491 H 0.26 0.12 -0.06 -0.55 8.40 8.17 1xkvA1 ASP 491 HA 0.14 0.17 0.83 -0.75 4.63 5.01 1xkvA1 ASP 491 HB2 0.13 0.10 0.04 -0.04 2.71 2.94 1xkvA1 ASP 491 HB3 0.25 0.03 0.19 -0.04 2.70 3.12 1xkvA1 LYS 492 H 0.12 0.29 0.10 -0.55 8.42 8.38 1xkvA1 LYS 492 HA 0.12 0.17 0.41 -0.75 4.32 4.26 1xkvA1 LYS 492 HB2 0.05 -0.04 0.08 -0.04 1.87 1.93 1xkvA1 LYS 492 HB3 0.01 -0.01 0.09 -0.04 1.79 1.84 1xkvA1 LYS 492 HG2 0.04 0.29 0.00 -0.04 1.46 1.75 1xkvA1 LYS 492 HG3 0.08 0.06 0.03 -0.04 1.46 1.59 1xkvA1 LYS 492 HD2 0.03 -0.06 0.02 -0.04 1.69 1.64 1xkvA1 LYS 492 HD3 0.00 -0.05 -0.02 -0.04 1.68 1.57 1xkvA1 LYS 492 HE2 0.03 -0.01 0.03 -0.04 2.99 3.00 1xkvA1 LYS 492 HE3 0.01 -0.04 0.00 -0.04 2.99 2.92 1xkvA1 GLU 493 H 0.10 0.10 -0.18 -0.55 8.60 8.07 1xkvA1 GLU 493 HA 0.05 0.12 0.50 -0.75 4.29 4.20 1xkvA1 GLU 493 HB2 0.08 -0.02 0.04 -0.04 2.09 2.15 1xkvA1 GLU 493 HB3 0.05 0.05 0.00 -0.04 1.99 2.05 1xkvA1 GLU 493 HG2 0.05 -0.04 0.04 -0.04 2.34 2.36 1xkvA1 GLU 493 HG3 0.04 0.05 0.02 -0.04 2.34 2.41 1xkvA1 ALA 494 H 0.17 0.12 -0.27 -0.55 8.40 7.88 1xkvA1 ALA 494 HA 0.12 0.07 0.43 -0.75 4.34 4.21 1xkvA1 ALA 494 HB3 0.35 0.06 0.08 -0.04 1.41 1.86 1xkvA1 TYR 495 H 0.10 0.21 -0.40 -0.55 8.29 7.65 1xkvA1 TYR 495 HA -1.51 0.10 0.43 -0.75 4.56 2.82 1xkvA1 TYR 495 HB2 -0.82 0.06 0.10 -0.04 3.06 2.35 1xkvA1 TYR 495 HB3 -0.30 0.15 0.24 -0.04 2.98 3.02 1xkvA1 TYR 495 HD2 -1.37 0.04 -0.12 -0.04 7.15 5.66 1xkvA1 TYR 495 HE2 -0.11 0.11 -0.04 -0.04 6.85 6.77 1xkvA1 ASP 496 H 0.03 0.54 -0.01 -0.55 8.40 8.42 1xkvA1 ASP 496 HA -0.08 -0.00 0.35 -0.75 4.63 4.14 1xkvA1 ASP 496 HB2 0.00 0.10 0.15 -0.04 2.71 2.92 1xkvA1 ASP 496 HB3 -0.01 -0.02 0.03 -0.04 2.70 2.66 1xkvA1 GLN 497 H -0.06 0.37 -0.42 -0.55 8.47 7.81 1xkvA1 GLN 497 HA -0.04 0.03 0.46 -0.75 4.36 4.06 1xkvA1 GLN 497 HB2 0.02 0.11 0.12 -0.04 2.15 2.36 1xkvA1 GLN 497 HB3 0.02 -0.03 0.01 -0.04 2.02 1.98 1xkvA1 GLN 497 HG2 0.01 0.12 0.06 -0.04 2.40 2.54 1xkvA1 GLN 497 HG3 0.03 -0.04 -0.00 -0.04 2.39 2.34 1xkvA1 GLN 497 HE21 0.00 0.00 -0.02 -0.04 6.97 6.92 1xkvA1 GLN 497 HE22 0.01 -0.01 -0.02 -0.04 7.69 7.63 1xkvA1 GLN 498 H -0.19 0.49 -0.14 -0.55 8.47 8.08 1xkvA1 GLN 498 HA 0.05 -0.00 0.45 -0.75 4.36 4.11 1xkvA1 GLN 498 HB2 0.06 0.06 0.16 -0.04 2.15 2.39 1xkvA1 GLN 498 HB3 -0.57 0.10 0.18 -0.04 2.02 1.69 1xkvA1 GLN 498 HG2 0.40 0.20 -0.08 -0.04 2.40 2.88 1xkvA1 GLN 498 HG3 0.17 -0.15 -0.17 -0.04 2.39 2.20 1xkvA1 GLN 498 HE21 0.27 -0.03 0.07 -0.04 6.97 7.24 1xkvA1 GLN 498 HE22 0.55 0.30 0.09 -0.04 7.69 8.59 1xkvA1 ALA 499 H -0.44 0.72 -0.09 -0.55 8.40 8.03 1xkvA1 ALA 499 HA -0.08 -0.03 0.36 -0.75 4.34 3.83 1xkvA1 ALA 499 HB3 -0.31 0.03 0.03 -0.04 1.41 1.11 1xkvA1 ARG 500 H -0.13 0.55 -0.15 -0.55 8.46 8.18 1xkvA1 ARG 500 HA -0.13 0.05 0.36 -0.75 4.34 3.86 1xkvA1 ARG 500 HB2 -0.05 0.09 0.13 -0.04 1.90 2.02 1xkvA1 ARG 500 HB3 -0.06 0.02 -0.01 -0.04 1.80 1.71 1xkvA1 ARG 500 HG2 -0.10 -0.04 -0.01 -0.04 1.67 1.48 1xkvA1 ARG 500 HG3 -0.08 0.38 0.11 -0.04 1.67 2.04 1xkvA1 ARG 500 HD2 -0.04 -0.02 -0.03 -0.04 3.22 3.10 1xkvA1 ARG 500 HD3 -0.05 0.03 -0.11 -0.04 3.22 3.04 1xkvA1 LYS 501 H -0.03 0.50 -0.26 -0.55 8.42 8.07 1xkvA1 LYS 501 HA 0.01 0.01 0.39 -0.75 4.32 3.97 1xkvA1 LYS 501 HB2 0.04 0.07 0.15 -0.04 1.87 2.09 1xkvA1 LYS 501 HB3 0.05 0.17 0.18 -0.04 1.79 2.14 1xkvA1 LYS 501 HG2 0.06 -0.04 -0.16 -0.04 1.46 1.28 1xkvA1 LYS 501 HG3 0.06 -0.04 0.05 -0.04 1.46 1.50 1xkvA1 LYS 501 HD2 0.12 -0.00 0.01 -0.04 1.69 1.78 1xkvA1 LYS 501 HD3 0.25 0.01 0.01 -0.04 1.68 1.91 1xkvA1 LYS 501 HE2 0.20 -0.02 -0.01 -0.04 2.99 3.12 1xkvA1 LYS 501 HE3 0.11 -0.02 0.00 -0.04 2.99 3.04 1xkvA1 LEU 502 H -0.03 0.52 -0.17 -0.55 8.37 8.15 1xkvA1 LEU 502 HA -0.13 -0.00 0.42 -0.75 4.35 3.89 1xkvA1 LEU 502 HB2 -0.20 0.00 0.07 -0.04 1.64 1.48 1xkvA1 LEU 502 HB3 0.15 0.13 0.10 -0.04 1.64 1.97 1xkvA1 LEU 502 HG 0.42 0.03 -0.21 -0.04 1.64 1.83 1xkvA1 LEU 502 HD13 -0.53 -0.02 -0.01 -0.04 0.93 0.33 1xkvA1 LEU 502 HD23 0.09 -0.02 -0.08 -0.04 0.89 0.84 1xkvA1 ALA 503 H -0.03 0.69 -0.12 -0.55 8.40 8.39 1xkvA1 ALA 503 HA 0.01 -0.02 0.34 -0.75 4.34 3.92 1xkvA1 ALA 503 HB3 -0.33 0.02 -0.10 -0.04 1.41 0.96 1xkvA1 ARG 504 H -0.01 0.67 -0.22 -0.55 8.46 8.35 1xkvA1 ARG 504 HA 0.00 -0.01 0.41 -0.75 4.34 3.98 1xkvA1 ARG 504 HB2 0.01 0.20 0.18 -0.04 1.90 2.25 1xkvA1 ARG 504 HB3 0.01 -0.08 -0.00 -0.04 1.80 1.68 1xkvA1 ARG 504 HG2 -0.02 -0.07 0.06 -0.04 1.67 1.60 1xkvA1 ARG 504 HG3 -0.03 0.19 0.06 -0.04 1.67 1.84 1xkvA1 ARG 504 HD2 -0.00 -0.02 -0.02 -0.04 3.22 3.14 1xkvA1 ARG 504 HD3 0.00 -0.05 0.01 -0.04 3.22 3.13 1xkvA1 LEU 505 H 0.05 0.43 -0.20 -0.55 8.37 8.11 1xkvA1 LEU 505 HA 0.01 -0.00 0.44 -0.75 4.35 4.04 1xkvA1 LEU 505 HB2 0.08 0.15 0.17 -0.04 1.64 2.00 1xkvA1 LEU 505 HB3 0.22 -0.06 0.01 -0.04 1.64 1.77 1xkvA1 LEU 505 HG 0.04 0.27 0.10 -0.04 1.64 2.00 1xkvA1 LEU 505 HD13 0.01 -0.04 -0.01 -0.04 0.93 0.85 1xkvA1 LEU 505 HD23 0.09 -0.02 0.01 -0.04 0.89 0.94 1xkvA1 PHE 506 H 0.29 0.51 -0.20 -0.55 8.34 8.39 1xkvA1 PHE 506 HA -0.13 0.01 0.39 -0.75 4.62 4.13 1xkvA1 PHE 506 HB2 0.12 0.14 0.18 -0.04 3.15 3.55 1xkvA1 PHE 506 HB3 0.23 0.00 -0.05 -0.04 3.06 3.20 1xkvA1 PHE 506 HD2 0.20 0.11 -0.08 -0.04 7.28 7.46 1xkvA1 PHE 506 HE2 0.08 -0.06 -0.09 -0.04 7.38 7.28 1xkvA1 PHE 506 HZ 0.22 -0.03 -0.09 -0.04 7.32 7.37 1xkvA1 GLN 507 H 0.14 0.56 -0.09 -0.55 8.47 8.54 1xkvA1 GLN 507 HA 0.20 0.02 0.42 -0.75 4.36 4.24 1xkvA1 GLN 507 HB2 0.04 0.06 0.13 -0.04 2.15 2.33 1xkvA1 GLN 507 HB3 0.05 -0.07 0.01 -0.04 2.02 1.98 1xkvA1 GLN 507 HG2 0.03 0.15 0.05 -0.04 2.40 2.58 1xkvA1 GLN 507 HG3 -0.02 -0.07 -0.02 -0.04 2.39 2.24 1xkvA1 GLN 507 HE21 -0.08 0.06 -0.04 -0.04 6.97 6.87 1xkvA1 GLN 507 HE22 -0.08 0.04 0.00 -0.04 7.69 7.61 1xkvA1 GLU 508 H -0.01 0.59 -0.15 -0.55 8.60 8.49 1xkvA1 GLU 508 HA -0.02 0.00 0.49 -0.75 4.29 4.01 1xkvA1 GLU 508 HB2 -0.05 0.14 0.18 -0.04 2.09 2.32 1xkvA1 GLU 508 HB3 -0.05 -0.04 -0.00 -0.04 1.99 1.85 1xkvA1 GLU 508 HG2 -0.01 -0.06 0.04 -0.04 2.34 2.27 1xkvA1 GLU 508 HG3 -0.01 -0.02 0.03 -0.04 2.34 2.30 1xkvA1 ASN 509 H -0.24 0.49 -0.19 -0.55 8.53 8.04 1xkvA1 ASN 509 HA -0.21 0.01 0.45 -0.75 4.76 4.25 1xkvA1 ASN 509 HB2 -0.92 -0.00 0.11 -0.04 2.88 2.02 1xkvA1 ASN 509 HB3 -0.80 0.12 0.13 -0.04 2.79 2.21 1xkvA1 ASN 509 HD21 0.11 0.03 -0.09 -0.04 7.03 7.04 1xkvA1 ASN 509 HD22 -0.19 0.02 -0.17 -0.04 7.74 7.36 1xkvA1 PHE 510 H 0.06 0.52 -0.17 -0.55 8.34 8.20 1xkvA1 PHE 510 HA 0.02 0.04 0.36 -0.75 4.62 4.29 1xkvA1 PHE 510 HB2 -0.12 0.15 0.08 -0.04 3.15 3.21 1xkvA1 PHE 510 HB3 0.03 0.07 0.04 -0.04 3.06 3.16 1xkvA1 PHE 510 HD2 -0.13 0.05 -0.09 -0.04 7.28 7.06 1xkvA1 PHE 510 HE2 -0.07 -0.02 -0.08 -0.04 7.38 7.17 1xkvA1 PHE 510 HZ 0.05 -0.03 -0.23 -0.04 7.32 7.07 1xkvA1 GLN 511 H -0.01 0.43 -0.37 -0.55 8.47 7.97 1xkvA1 GLN 511 HA -0.04 -0.04 0.38 -0.75 4.36 3.91 1xkvA1 GLN 511 HB2 -0.02 0.03 0.15 -0.04 2.15 2.27 1xkvA1 GLN 511 HB3 -0.08 0.23 0.14 -0.04 2.02 2.27 1xkvA1 GLN 511 HG2 -0.09 0.00 -0.26 -0.04 2.40 2.02 1xkvA1 GLN 511 HG3 -0.05 -0.08 -0.00 -0.04 2.39 2.22 1xkvA1 GLN 511 HE21 -0.03 -0.04 0.00 -0.04 6.97 6.86 1xkvA1 GLN 511 HE22 -0.05 0.01 -0.02 -0.04 7.69 7.59 1xkvA1 LYS 512 H -0.31 0.33 -0.26 -0.55 8.42 7.63 1xkvA1 LYS 512 HA -0.21 0.03 0.38 -0.75 4.32 3.77 1xkvA1 LYS 512 HB2 -0.30 -0.04 0.12 -0.04 1.87 1.61 1xkvA1 LYS 512 HB3 -0.27 -0.01 0.11 -0.04 1.79 1.58 1xkvA1 LYS 512 HG2 -0.77 0.34 0.09 -0.04 1.46 1.07 1xkvA1 LYS 512 HG3 -2.05 -0.03 -0.21 -0.04 1.46 -0.88 1xkvA1 LYS 512 HD2 -0.51 -0.02 0.01 -0.04 1.69 1.13 1xkvA1 LYS 512 HD3 -0.28 -0.06 0.02 -0.04 1.68 1.32 1xkvA1 LYS 512 HE2 -0.07 -0.06 0.05 -0.04 2.99 2.87 1xkvA1 LYS 512 HE3 -0.17 -0.04 0.06 -0.04 2.99 2.80 1xkvA1 TYR 513 H -0.53 0.57 -0.34 -0.55 8.29 7.44 1xkvA1 TYR 513 HA -0.15 0.15 0.91 -0.75 4.56 4.72 1xkvA1 TYR 513 HB2 -0.96 0.10 -0.00 -0.04 3.06 2.16 1xkvA1 TYR 513 HB3 -0.33 -0.09 0.00 -0.04 2.98 2.53 1xkvA1 TYR 513 HD2 -0.23 -0.01 -0.06 -0.04 7.15 6.81 1xkvA1 TYR 513 HE2 -0.28 0.01 -0.03 -0.04 6.85 6.52 1xkvA1 ALA 514 H -0.46 0.43 0.03 -0.55 8.40 7.85 1xkvA1 ALA 514 HA -0.14 -0.00 0.32 -0.75 4.34 3.76 1xkvA1 ALA 514 HB3 0.02 0.02 0.08 -0.04 1.41 1.49 1xkvA1 SER 515 H -0.07 0.21 -0.13 -0.55 8.46 7.92 1xkvA1 SER 515 HA -0.01 0.07 0.39 -0.75 4.49 4.18 1xkvA1 SER 515 HB2 -0.03 -0.02 0.14 -0.04 3.95 4.00 1xkvA1 SER 515 HB3 -0.03 -0.03 0.09 -0.04 3.93 3.92 1xkvA1 GLY 516 H -0.05 0.48 -0.71 -0.55 8.43 7.60 1xkvA1 GLY 516 HA2 -0.06 0.11 0.76 -0.51 4.01 4.32 1xkvA1 GLY 516 HA3 -0.05 -0.04 0.28 -0.51 4.01 3.69 1xkvA1 VAL 517 H 0.01 0.54 0.03 -0.55 8.24 8.27 1xkvA1 VAL 517 HA 0.01 0.15 0.77 -0.75 4.13 4.31 1xkvA1 VAL 517 HB 0.07 -0.12 0.09 -0.04 2.12 2.13 1xkvA1 VAL 517 HG13 0.04 0.00 -0.21 -0.04 0.97 0.76 1xkvA1 VAL 517 HG23 0.16 0.05 -0.13 -0.04 0.95 0.98 1xkvA1 ALA 518 H 0.03 0.13 0.12 -0.55 8.40 8.13 1xkvA1 ALA 518 HA 0.02 0.07 0.41 -0.75 4.34 4.09 1xkvA1 ALA 518 HB3 0.02 0.01 0.11 -0.04 1.41 1.51 1xkvA1 LYS 519 H 0.02 0.18 0.21 -0.55 8.42 8.28 1xkvA1 LYS 519 HA 0.07 0.15 0.42 -0.75 4.32 4.21 1xkvA1 LYS 519 HB2 0.03 0.02 0.06 -0.04 1.87 1.94 1xkvA1 LYS 519 HB3 0.02 0.08 0.14 -0.04 1.79 1.99 1xkvA1 LYS 519 HG2 0.01 -0.03 0.13 -0.04 1.46 1.53 1xkvA1 LYS 519 HG3 0.01 -0.01 -0.05 -0.04 1.46 1.36 1xkvA1 LYS 519 HD2 0.00 0.00 0.00 -0.04 1.69 1.66 1xkvA1 LYS 519 HD3 0.01 0.02 -0.03 -0.04 1.68 1.63 1xkvA1 LYS 519 HE2 0.00 0.01 0.00 -0.04 2.99 2.96 1xkvA1 LYS 519 HE3 0.01 0.02 0.02 -0.04 2.99 3.00 1xkvA1 GLU 520 H 0.03 0.05 -0.41 -0.55 8.60 7.72 1xkvA1 GLU 520 HA 0.01 0.11 0.37 -0.75 4.29 4.02 1xkvA1 GLU 520 HB2 0.01 0.00 -0.05 -0.04 2.09 2.01 1xkvA1 GLU 520 HB3 0.00 0.04 0.03 -0.04 1.99 2.02 1xkvA1 GLU 520 HG2 -0.00 0.05 -0.00 -0.04 2.34 2.35 1xkvA1 GLU 520 HG3 0.00 0.03 -0.02 -0.04 2.34 2.30 1xkvA1 VAL 521 H 0.08 0.63 -0.38 -0.55 8.24 8.01 1xkvA1 VAL 521 HA 0.06 0.07 0.48 -0.75 4.13 3.99 1xkvA1 VAL 521 HB 0.21 0.18 0.03 -0.04 2.12 2.51 1xkvA1 VAL 521 HG13 0.26 0.03 -0.22 -0.04 0.97 1.00 1xkvA1 VAL 521 HG23 0.09 -0.04 0.01 -0.04 0.95 0.97 1xkvA1 ALA 522 H 0.19 0.23 -0.08 -0.55 8.40 8.19 1xkvA1 ALA 522 HA 0.05 0.06 0.37 -0.75 4.34 4.07 1xkvA1 ALA 522 HB3 0.29 0.02 0.06 -0.04 1.41 1.75 1xkvA1 GLU 523 H 0.02 0.28 -0.42 -0.55 8.60 7.93 1xkvA1 GLU 523 HA -0.05 0.06 0.39 -0.75 4.29 3.93 1xkvA1 GLU 523 HB2 -0.02 -0.03 0.07 -0.04 2.09 2.08 1xkvA1 GLU 523 HB3 -0.04 -0.00 -0.04 -0.04 1.99 1.87 1xkvA1 GLU 523 HG2 -0.02 -0.01 0.00 -0.04 2.34 2.27 1xkvA1 GLU 523 HG3 0.00 0.02 -0.03 -0.04 2.34 2.29 1xkvA1 ALA 524 H -0.11 0.28 -0.60 -0.55 8.40 7.43 1xkvA1 ALA 524 HA -0.14 0.07 0.52 -0.75 4.34 4.04 1xkvA1 ALA 524 HB3 -0.08 -0.00 -0.02 -0.04 1.41 1.27 1xkvA1 GLY 525 H -0.45 0.22 -0.47 -0.55 8.43 7.19 1xkvA1 GLY 525 HA2 -1.72 -0.04 0.32 -0.51 4.01 2.06 1xkvA1 GLY 525 HA3 -0.90 0.01 0.27 -0.51 4.01 2.87 1xkvA1 PRO 526 HA -0.40 0.24 0.60 -0.51 4.44 4.36 1xkvA1 PRO 526 HB2 -0.71 -0.00 -0.10 -0.04 2.28 1.42 1xkvA1 PRO 526 HB3 -0.93 -0.07 0.03 -0.04 2.02 1.00 1xkvA1 PRO 526 HG2 -0.19 0.06 0.02 -0.04 2.03 1.88 1xkvA1 PRO 526 HG3 -0.21 -0.04 0.05 -0.04 2.03 1.79 1xkvA1 PRO 526 HD2 -0.33 0.05 0.15 -0.04 3.68 3.51 1xkvA1 PRO 526 HD3 -0.45 0.10 0.12 -0.04 3.65 3.38 1xkvA1 ARG 527 H -0.32 0.63 0.27 -0.55 8.46 8.49 1xkvA1 ARG 527 HA -0.15 0.13 0.76 -0.75 4.34 4.33 1xkvA1 ARG 527 HB2 -0.11 -0.16 0.07 -0.04 1.90 1.66 1xkvA1 ARG 527 HB3 -0.14 0.12 0.09 -0.04 1.80 1.83 1xkvA1 ARG 527 HG2 -0.17 0.24 0.24 -0.04 1.67 1.94 1xkvA1 ARG 527 HG3 -0.20 -0.10 0.32 -0.04 1.67 1.65 1xkvA1 ARG 527 HD2 -0.10 -0.13 0.01 -0.04 3.22 2.95 1xkvA1 ARG 527 HD3 -0.09 -0.07 0.02 -0.04 3.22 3.04 1xkvA1 THR 528 H -0.10 0.24 0.07 -0.55 8.28 7.94 1xkvA1 THR 528 HA -0.12 0.13 0.46 -0.75 4.39 4.12 1xkvA1 THR 528 HB -0.05 -0.01 0.11 -0.04 4.32 4.34 1xkvA1 THR 528 HG23 -0.05 0.02 -0.20 -0.04 1.22 0.95 1xkvA1 GLU 529 H -0.09 0.04 -0.62 -0.55 8.60 7.38 1xkvA1 GLU 529 HA -0.05 0.10 0.17 -0.75 4.29 3.75 1xkvA1 GLU 529 HB2 -0.03 -0.02 0.03 -0.04 2.09 2.02 1xkvA1 GLU 529 HB3 -0.04 0.23 0.03 -0.04 1.99 2.18 1xkvA1 GLU 529 HG2 -0.05 -0.13 -0.40 -0.04 2.34 1.73 1xkvA1 GLU 529 HG3 -0.04 0.01 -0.08 -0.04 2.34 2.19