============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 67 rings ring int. center anis. iso. PHE 12 1.000 23.881 65.369 31.745 -99.200 -91.000 TRP 14 1.040 34.131 66.059 30.289 -99.200 -91.000 TRP6 14 1.020 33.998 65.849 32.619 -99.200 -91.000 TYR 29 0.840 25.711 83.813 44.207 -99.200 -91.000 TYR 33 0.840 22.106 80.897 47.919 -99.200 -91.000 TYR 36 0.840 30.067 72.682 48.757 -99.200 -91.000 PHE 44 1.000 21.580 76.706 59.150 -99.200 -91.000 PHE 46 1.000 28.732 76.143 52.975 -99.200 -91.000 TYR 48 0.840 29.749 79.224 47.885 -99.200 -91.000 HIS 50 0.900 29.932 89.139 43.127 -99.200 -91.000 PHE 52 1.000 35.081 81.513 49.848 -99.200 -91.000 PHE 53 1.000 32.562 81.410 44.140 -99.200 -91.000 TRP 55 1.040 41.914 84.080 50.237 -99.200 -91.000 TRP6 55 1.020 40.733 82.396 51.404 -99.200 -91.000 TRP 62 1.040 45.186 81.404 38.680 -99.200 -91.000 TRP6 62 1.020 43.200 81.684 37.426 -99.200 -91.000 TRP 66 1.040 44.434 71.489 36.967 -99.200 -91.000 TRP6 66 1.020 46.333 71.839 38.328 -99.200 -91.000 HIS 67 0.900 39.278 77.270 38.378 -99.200 -91.000 PHE 81 1.000 33.701 74.633 39.595 -99.200 -91.000 PHE 89 1.000 51.421 65.734 50.837 -99.200 -91.000 PHE 105 1.000 35.368 76.192 45.980 -99.200 -91.000 HIS 109 0.900 20.025 71.177 39.473 -99.200 -91.000 TRP 135 1.040 51.697 61.194 38.427 -99.200 -91.000 TRP6 135 1.020 50.509 59.898 36.858 -99.200 -91.000 TYR 139 0.840 37.054 64.952 47.909 -99.200 -91.000 TYR 154 0.840 30.707 70.030 60.462 -99.200 -91.000 HIS 156 0.900 29.375 73.831 65.153 -99.200 -91.000 TRP 161 1.040 23.418 79.969 73.181 -99.200 -91.000 TRP6 161 1.020 21.167 80.344 73.797 -99.200 -91.000 HIS 165 0.900 17.143 79.939 71.752 -99.200 -91.000 PHE 169 1.000 24.672 75.518 65.070 -99.200 -91.000 HIS 171 0.900 19.538 72.083 69.039 -99.200 -91.000 TYR 185 0.840 28.197 79.242 74.832 -99.200 -91.000 TYR 212 0.840 58.148 76.413 55.782 -99.200 -91.000 TYR 214 0.840 52.718 75.087 66.317 -99.200 -91.000 PHE 218 1.000 50.385 70.000 63.943 -99.200 -91.000 PHE 224 1.000 50.789 77.597 53.203 -99.200 -91.000 PHE 229 1.000 51.937 82.556 55.496 -99.200 -91.000 HIS 231 0.900 45.847 84.120 46.981 -99.200 -91.000 TRP 232 1.040 46.630 79.694 49.891 -99.200 -91.000 TRP6 232 1.020 44.394 79.812 49.154 -99.200 -91.000 HIS 236 0.900 45.943 90.108 43.413 -99.200 -91.000 TYR 248 0.840 43.465 89.859 63.868 -99.200 -91.000 TYR 260 0.840 50.035 82.633 61.526 -99.200 -91.000 PHE 261 1.000 44.467 85.318 66.211 -99.200 -91.000 TYR 263 0.840 39.533 85.136 62.320 -99.200 -91.000 TYR 264 0.840 38.234 79.500 55.771 -99.200 -91.000 PHE 268 1.000 27.461 78.323 56.859 -99.200 -91.000 HIS 276 0.900 18.475 87.441 63.495 -99.200 -91.000 TYR 283 0.840 34.047 78.095 58.169 -99.200 -91.000 PHE 285 1.000 43.443 78.935 56.069 -99.200 -91.000 TYR 286 0.840 47.539 76.020 57.568 -99.200 -91.000 TYR 287 0.840 46.273 76.663 65.628 -99.200 -91.000 PHE 292 1.000 57.026 75.363 69.410 -99.200 -91.000 TYR 297 0.840 51.036 74.504 72.644 -99.200 -91.000 PHE 315 1.000 37.263 91.112 61.728 -99.200 -91.000 PHE 320 1.000 37.112 81.141 65.272 -99.200 -91.000 TYR 330 0.840 48.009 70.155 74.080 -99.200 -91.000 PHE 331 1.000 42.717 76.106 70.081 -99.200 -91.000 PHE 337 1.000 36.409 76.595 69.773 -99.200 -91.000 PHE 343 1.000 31.397 62.743 63.504 -99.200 -91.000 TYR 346 0.840 41.602 66.500 56.528 -99.200 -91.000 TYR 347 0.840 38.163 59.873 51.794 -99.200 -91.000 PHE 349 1.000 43.487 58.654 43.034 -99.200 -91.000 TYR 351 0.840 52.651 58.438 49.552 -99.200 -91.000 PHE 354 1.000 52.246 52.987 60.813 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iylB1 VAL 72 HA 0.01 -0.04 0.18 -0.75 4.13 3.52 1iylB1 VAL 72 HB 0.01 0.06 -0.03 -0.04 2.12 2.12 1iylB1 VAL 72 HG13 0.01 -0.02 0.01 -0.04 0.97 0.92 1iylB1 VAL 72 HG23 0.01 -0.02 -0.17 -0.04 0.95 0.73 1iylB1 PRO 73 HA 0.01 -0.04 0.50 -0.51 4.44 4.40 1iylB1 PRO 73 HB2 0.01 0.20 0.02 -0.04 2.28 2.47 1iylB1 PRO 73 HB3 0.01 -0.04 0.11 -0.04 2.02 2.06 1iylB1 PRO 73 HG2 0.01 0.02 0.10 -0.04 2.03 2.12 1iylB1 PRO 73 HG3 0.01 -0.01 0.08 -0.04 2.03 2.07 1iylB1 PRO 73 HD2 0.01 0.05 0.16 -0.04 3.68 3.86 1iylB1 PRO 73 HD3 0.01 0.09 0.13 -0.04 3.65 3.84 1iylB1 ASN 74 H 0.01 0.03 0.19 -0.55 8.53 8.21 1iylB1 ASN 74 HA 0.01 0.07 0.49 -0.75 4.76 4.57 1iylB1 ASN 74 HB2 0.01 0.05 0.13 -0.04 2.88 3.02 1iylB1 ASN 74 HB3 0.01 -0.01 0.04 -0.04 2.79 2.79 1iylB1 ASN 74 HD21 0.01 -0.03 0.03 -0.04 7.03 7.00 1iylB1 ASN 74 HD22 0.01 0.02 0.03 -0.04 7.74 7.75 1iylB1 ASP 75 H 0.01 0.02 0.07 -0.55 8.40 7.95 1iylB1 ASP 75 HA 0.01 -0.02 0.40 -0.75 4.63 4.26 1iylB1 ASP 75 HB2 0.01 -0.10 -0.10 -0.04 2.71 2.48 1iylB1 ASP 75 HB3 0.01 0.23 -0.15 -0.04 2.70 2.75 1iylB1 PRO 76 HA 0.01 -0.05 0.34 -0.51 4.44 4.23 1iylB1 PRO 76 HB2 0.01 0.12 -0.02 -0.04 2.28 2.35 1iylB1 PRO 76 HB3 0.01 -0.04 0.10 -0.04 2.02 2.05 1iylB1 PRO 76 HG2 0.01 0.06 0.04 -0.04 2.03 2.10 1iylB1 PRO 76 HG3 0.01 -0.00 0.06 -0.04 2.03 2.05 1iylB1 PRO 76 HD2 0.01 0.06 0.18 -0.04 3.68 3.88 1iylB1 PRO 76 HD3 0.01 0.07 0.17 -0.04 3.65 3.86 1iylB1 LEU 77 H 0.01 0.00 0.12 -0.55 8.37 7.95 1iylB1 LEU 77 HA 0.02 0.12 0.39 -0.75 4.35 4.12 1iylB1 LEU 77 HB2 0.01 -0.06 0.02 -0.04 1.64 1.57 1iylB1 LEU 77 HB3 0.01 0.05 0.11 -0.04 1.64 1.77 1iylB1 LEU 77 HG 0.01 -0.07 0.11 -0.04 1.64 1.64 1iylB1 LEU 77 HD13 0.01 -0.01 0.02 -0.04 0.93 0.91 1iylB1 LEU 77 HD23 0.01 0.04 0.02 -0.04 0.89 0.92 1iylB1 PRO 78 HA 0.01 0.05 0.56 -0.51 4.44 4.55 1iylB1 PRO 78 HB2 0.02 -0.00 -0.01 -0.04 2.28 2.25 1iylB1 PRO 78 HB3 0.03 0.01 0.08 -0.04 2.02 2.10 1iylB1 PRO 78 HG2 0.04 0.00 0.07 -0.04 2.03 2.09 1iylB1 PRO 78 HG3 0.03 0.09 0.06 -0.04 2.03 2.16 1iylB1 PRO 78 HD2 0.02 0.05 0.20 -0.04 3.68 3.92 1iylB1 PRO 78 HD3 0.02 0.14 0.23 -0.04 3.65 4.00 1iylB1 LEU 79 H 0.01 0.09 0.16 -0.55 8.37 8.08 1iylB1 LEU 79 HA -0.00 0.12 0.63 -0.75 4.35 4.35 1iylB1 LEU 79 HB2 -0.00 0.01 0.09 -0.04 1.64 1.69 1iylB1 LEU 79 HB3 -0.01 -0.04 0.10 -0.04 1.64 1.65 1iylB1 LEU 79 HG 0.00 0.09 -0.05 -0.04 1.64 1.64 1iylB1 LEU 79 HD13 -0.00 -0.01 0.01 -0.04 0.93 0.88 1iylB1 LEU 79 HD23 -0.00 0.00 -0.02 -0.04 0.89 0.82 1iylB1 ILE 80 H -0.01 0.06 0.13 -0.55 8.25 7.87 1iylB1 ILE 80 HA -0.02 0.05 0.35 -0.75 4.18 3.81 1iylB1 ILE 80 HB -0.02 0.00 0.12 -0.04 1.89 1.95 1iylB1 ILE 80 HG12 -0.06 0.07 -0.25 -0.04 1.49 1.20 1iylB1 ILE 80 HG13 -0.03 -0.00 0.07 -0.04 1.21 1.20 1iylB1 ILE 80 HG23 -0.04 -0.01 -0.04 -0.04 0.93 0.79 1iylB1 ILE 80 HD13 -0.04 -0.01 -0.06 -0.04 0.88 0.73 1iylB1 SER 81 H -0.05 0.18 0.20 -0.55 8.46 8.25 1iylB1 SER 81 HA -0.10 0.19 1.04 -0.75 4.49 4.87 1iylB1 SER 81 HB2 -0.03 0.11 -0.01 -0.04 3.95 3.98 1iylB1 SER 81 HB3 -0.05 0.10 0.13 -0.04 3.93 4.06 1iylB1 ASP 82 H -0.38 0.18 0.18 -0.55 8.40 7.83 1iylB1 ASP 82 HA -0.26 0.11 0.54 -0.75 4.63 4.26 1iylB1 ASP 82 HB2 -1.11 0.03 0.08 -0.04 2.71 1.67 1iylB1 ASP 82 HB3 -0.51 -0.06 0.13 -0.04 2.70 2.21 1iylB1 PHE 83 H -0.27 0.05 -0.17 -0.55 8.34 7.39 1iylB1 PHE 83 HA -0.09 0.14 1.08 -0.75 4.62 4.99 1iylB1 PHE 83 HB2 -0.22 -0.02 -0.06 -0.04 3.15 2.81 1iylB1 PHE 83 HB3 -0.18 0.15 0.10 -0.04 3.06 3.09 1iylB1 PHE 83 HD2 -0.10 0.07 -0.06 -0.04 7.28 7.14 1iylB1 PHE 83 HE2 -0.06 0.02 -0.04 -0.04 7.38 7.25 1iylB1 PHE 83 HZ -0.04 0.04 -0.03 -0.04 7.32 7.25 1iylB1 GLU 84 H 0.03 0.45 0.19 -0.55 8.60 8.72 1iylB1 GLU 84 HA -0.12 0.12 0.63 -0.75 4.29 4.17 1iylB1 GLU 84 HB2 0.05 0.05 0.06 -0.04 2.09 2.21 1iylB1 GLU 84 HB3 0.00 0.08 -0.22 -0.04 1.99 1.81 1iylB1 GLU 84 HG2 0.03 -0.15 -0.24 -0.04 2.34 1.94 1iylB1 GLU 84 HG3 0.05 0.07 -0.29 -0.04 2.34 2.13 1iylB1 TRP 85 H 0.13 0.13 0.13 -0.55 7.97 7.81 1iylB1 TRP 85 HA 0.03 0.16 0.60 -0.75 4.62 4.66 1iylB1 TRP 85 HB2 0.02 -0.02 0.07 -0.04 3.23 3.26 1iylB1 TRP 85 HB3 0.02 0.02 0.02 -0.04 3.23 3.25 1iylB1 TRP 85 HD1 0.02 -0.00 0.03 -0.04 7.22 7.22 1iylB1 TRP 85 HE1 0.01 0.03 -0.03 -0.04 10.20 10.16 1iylB1 TRP 85 HE3 0.01 0.12 -0.09 -0.04 7.59 7.59 1iylB1 TRP 85 HZ2 -0.02 0.02 -0.06 -0.04 7.44 7.35 1iylB1 TRP 85 HZ3 -0.04 0.01 -0.21 -0.04 7.13 6.85 1iylB1 TRP 85 HH2 -0.05 0.09 -0.19 -0.04 7.19 7.00 1iylB1 SER 86 H 0.35 0.62 0.27 -0.55 8.46 9.16 1iylB1 SER 86 HA 0.14 0.08 0.68 -0.75 4.49 4.64 1iylB1 SER 86 HB2 0.12 -0.00 -0.46 -0.04 3.95 3.56 1iylB1 SER 86 HB3 0.12 -0.08 -0.13 -0.04 3.93 3.81 1iylB1 THR 87 H 0.09 0.14 0.10 -0.55 8.28 8.06 1iylB1 THR 87 HA 0.12 0.14 0.63 -0.75 4.39 4.53 1iylB1 THR 87 HB 0.04 -0.07 0.15 -0.04 4.32 4.40 1iylB1 THR 87 HG23 0.04 0.06 -0.21 -0.04 1.22 1.07 1iylB1 LEU 88 H 0.22 0.65 0.41 -0.55 8.37 9.10 1iylB1 LEU 88 HA 0.08 0.02 0.43 -0.75 4.35 4.12 1iylB1 LEU 88 HB2 0.23 0.18 0.10 -0.04 1.64 2.11 1iylB1 LEU 88 HB3 0.10 -0.08 -0.06 -0.04 1.64 1.56 1iylB1 LEU 88 HG -0.06 -0.18 -0.06 -0.04 1.64 1.30 1iylB1 LEU 88 HD13 0.03 0.02 -0.07 -0.04 0.93 0.87 1iylB1 LEU 88 HD23 -0.35 0.01 -0.09 -0.04 0.89 0.42 1iylB1 ASP 89 H 0.03 0.12 0.03 -0.55 8.40 8.03 1iylB1 ASP 89 HA 0.14 0.24 0.87 -0.75 4.63 5.13 1iylB1 ASP 89 HB2 0.05 0.16 -0.02 -0.04 2.71 2.86 1iylB1 ASP 89 HB3 0.04 -0.04 0.19 -0.04 2.70 2.85 1iylB1 ILE 90 H 0.11 0.33 -0.05 -0.55 8.25 8.09 1iylB1 ILE 90 HA -0.10 0.02 0.26 -0.75 4.18 3.61 1iylB1 ILE 90 HB -0.17 -0.00 0.00 -0.04 1.89 1.67 1iylB1 ILE 90 HG12 0.15 0.00 0.00 -0.04 1.49 1.61 1iylB1 ILE 90 HG13 0.00 0.00 -0.23 -0.04 1.21 0.94 1iylB1 ILE 90 HG23 -0.36 0.02 -0.05 -0.04 0.93 0.50 1iylB1 ILE 90 HD13 -0.28 0.04 -0.15 -0.04 0.88 0.45 1iylB1 ASP 91 H 0.11 0.06 -0.54 -0.55 8.40 7.49 1iylB1 ASP 91 HA 0.03 0.17 0.54 -0.75 4.63 4.62 1iylB1 ASP 91 HB2 0.16 -0.02 0.00 -0.04 2.71 2.81 1iylB1 ASP 91 HB3 0.09 0.02 0.11 -0.04 2.70 2.87 1iylB1 ASP 92 H 0.02 0.43 -0.51 -0.55 8.40 7.79 1iylB1 ASP 92 HA 0.01 0.17 0.86 -0.75 4.63 4.92 1iylB1 ASP 92 HB2 0.02 0.07 0.01 -0.04 2.71 2.78 1iylB1 ASP 92 HB3 0.01 0.18 0.26 -0.04 2.70 3.11 1iylB1 ASN 93 H -0.01 0.27 0.06 -0.55 8.53 8.31 1iylB1 ASN 93 HA -0.03 0.09 0.29 -0.75 4.76 4.35 1iylB1 ASN 93 HB2 -0.03 -0.01 0.12 -0.04 2.88 2.92 1iylB1 ASN 93 HB3 -0.05 0.05 -0.06 -0.04 2.79 2.68 1iylB1 ASN 93 HD21 -0.03 0.04 0.03 -0.04 7.03 7.02 1iylB1 ASN 93 HD22 -0.02 -0.01 0.07 -0.04 7.74 7.74 1iylB1 LEU 94 H -0.01 0.06 -0.39 -0.55 8.37 7.48 1iylB1 LEU 94 HA -0.02 0.13 0.46 -0.75 4.35 4.16 1iylB1 LEU 94 HB2 -0.01 -0.05 0.09 -0.04 1.64 1.63 1iylB1 LEU 94 HB3 -0.01 0.06 -0.02 -0.04 1.64 1.64 1iylB1 LEU 94 HG -0.01 -0.05 0.01 -0.04 1.64 1.55 1iylB1 LEU 94 HD13 -0.00 0.02 0.00 -0.04 0.93 0.91 1iylB1 LEU 94 HD23 -0.01 0.02 -0.02 -0.04 0.89 0.83 1iylB1 GLN 95 H -0.01 0.15 0.01 -0.55 8.47 8.07 1iylB1 GLN 95 HA -0.03 0.07 0.47 -0.75 4.36 4.11 1iylB1 GLN 95 HB2 -0.02 0.26 0.18 -0.04 2.15 2.53 1iylB1 GLN 95 HB3 -0.04 -0.08 -0.01 -0.04 2.02 1.85 1iylB1 GLN 95 HG2 -0.00 0.04 0.04 -0.04 2.40 2.43 1iylB1 GLN 95 HG3 -0.00 -0.04 0.10 -0.04 2.39 2.41 1iylB1 GLN 95 HE21 0.03 0.09 0.02 -0.04 6.97 7.06 1iylB1 GLN 95 HE22 0.01 -0.02 0.05 -0.04 7.69 7.69 1iylB1 LEU 96 H -0.04 0.71 -0.09 -0.55 8.37 8.40 1iylB1 LEU 96 HA -0.19 -0.02 0.30 -0.75 4.35 3.69 1iylB1 LEU 96 HB2 -0.04 0.21 0.04 -0.04 1.64 1.81 1iylB1 LEU 96 HB3 0.00 0.04 -0.04 -0.04 1.64 1.60 1iylB1 LEU 96 HG 0.14 -0.05 -0.10 -0.04 1.64 1.59 1iylB1 LEU 96 HD13 -0.19 -0.01 0.02 -0.04 0.93 0.70 1iylB1 LEU 96 HD23 0.18 0.01 -0.03 -0.04 0.89 1.00 1iylB1 ASP 97 H -0.01 0.27 -0.78 -0.55 8.40 7.33 1iylB1 ASP 97 HA 0.09 -0.01 0.52 -0.75 4.63 4.47 1iylB1 ASP 97 HB2 -0.02 0.42 0.30 -0.04 2.71 3.37 1iylB1 ASP 97 HB3 0.00 0.05 0.11 -0.04 2.70 2.82 1iylB1 GLU 98 H -0.02 0.39 -0.00 -0.55 8.60 8.42 1iylB1 GLU 98 HA 0.03 0.03 0.44 -0.75 4.29 4.03 1iylB1 GLU 98 HB2 -0.04 0.08 0.19 -0.04 2.09 2.28 1iylB1 GLU 98 HB3 -0.01 -0.05 0.04 -0.04 1.99 1.92 1iylB1 GLU 98 HG2 0.01 -0.02 0.03 -0.04 2.34 2.32 1iylB1 GLU 98 HG3 -0.01 0.08 -0.03 -0.04 2.34 2.34 1iylB1 LEU 99 H -0.12 0.49 -0.21 -0.55 8.37 7.98 1iylB1 LEU 99 HA -0.18 0.07 0.42 -0.75 4.35 3.91 1iylB1 LEU 99 HB2 -0.46 0.02 0.03 -0.04 1.64 1.19 1iylB1 LEU 99 HB3 -0.48 0.07 0.04 -0.04 1.64 1.23 1iylB1 LEU 99 HG -0.54 -0.05 -0.12 -0.04 1.64 0.88 1iylB1 LEU 99 HD13 -0.92 0.01 -0.04 -0.04 0.93 -0.06 1iylB1 LEU 99 HD23 -1.17 -0.00 -0.07 -0.04 0.89 -0.40 1iylB1 TYR 100 H 0.10 0.42 -0.21 -0.55 8.29 8.05 1iylB1 TYR 100 HA 0.23 -0.04 0.33 -0.75 4.56 4.33 1iylB1 TYR 100 HB2 0.22 0.05 0.13 -0.04 3.06 3.41 1iylB1 TYR 100 HB3 0.11 0.18 0.21 -0.04 2.98 3.44 1iylB1 TYR 100 HD2 0.21 -0.02 -0.20 -0.04 7.15 7.09 1iylB1 TYR 100 HE2 -0.03 0.16 -0.04 -0.04 6.85 6.90 1iylB1 LYS 101 H 0.29 0.53 -0.12 -0.55 8.42 8.57 1iylB1 LYS 101 HA 0.24 -0.01 0.32 -0.75 4.32 4.12 1iylB1 LYS 101 HB2 0.15 0.13 0.15 -0.04 1.87 2.27 1iylB1 LYS 101 HB3 0.12 0.05 -0.03 -0.04 1.79 1.89 1iylB1 LYS 101 HG2 0.16 -0.02 0.05 -0.04 1.46 1.61 1iylB1 LYS 101 HG3 0.10 -0.02 0.02 -0.04 1.46 1.52 1iylB1 LYS 101 HD2 0.09 -0.02 -0.01 -0.04 1.69 1.71 1iylB1 LYS 101 HD3 0.11 0.01 -0.08 -0.04 1.68 1.69 1iylB1 LYS 101 HE2 0.13 -0.01 0.01 -0.04 2.99 3.08 1iylB1 LYS 101 HE3 0.16 -0.01 0.16 -0.04 2.99 3.27 1iylB1 LEU 102 H 0.07 0.31 -0.47 -0.55 8.37 7.73 1iylB1 LEU 102 HA 0.12 -0.00 0.40 -0.75 4.35 4.11 1iylB1 LEU 102 HB2 0.05 0.09 0.11 -0.04 1.64 1.85 1iylB1 LEU 102 HB3 -0.01 0.05 0.19 -0.04 1.64 1.82 1iylB1 LEU 102 HG 0.08 -0.05 -0.43 -0.04 1.64 1.20 1iylB1 LEU 102 HD13 0.13 0.01 -0.11 -0.04 0.93 0.91 1iylB1 LEU 102 HD23 0.04 0.01 -0.27 -0.04 0.89 0.64 1iylB1 LEU 103 H 0.02 0.87 0.12 -0.55 8.37 8.82 1iylB1 LEU 103 HA 0.16 -0.07 0.43 -0.75 4.35 4.11 1iylB1 LEU 103 HB2 -0.09 0.10 0.08 -0.04 1.64 1.69 1iylB1 LEU 103 HB3 -0.14 -0.02 -0.08 -0.04 1.64 1.35 1iylB1 LEU 103 HG 0.26 -0.04 -0.03 -0.04 1.64 1.79 1iylB1 LEU 103 HD13 -0.06 -0.02 -0.06 -0.04 0.93 0.75 1iylB1 LEU 103 HD23 0.06 -0.01 -0.06 -0.04 0.89 0.85 1iylB1 TYR 104 H 0.11 0.72 -0.07 -0.55 8.29 8.50 1iylB1 TYR 104 HA 0.12 0.05 0.41 -0.75 4.56 4.39 1iylB1 TYR 104 HB2 -0.48 -0.04 0.08 -0.04 3.06 2.57 1iylB1 TYR 104 HB3 -0.08 0.04 0.08 -0.04 2.98 2.98 1iylB1 TYR 104 HD2 -0.07 -0.00 -0.09 -0.04 7.15 6.95 1iylB1 TYR 104 HE2 -0.00 -0.02 -0.09 -0.04 6.85 6.70 1iylB1 ASP 105 H 0.20 0.38 -0.17 -0.55 8.40 8.26 1iylB1 ASP 105 HA -0.00 0.14 0.62 -0.75 4.63 4.64 1iylB1 ASP 105 HB2 0.12 0.12 0.09 -0.04 2.71 3.01 1iylB1 ASP 105 HB3 0.07 -0.08 0.16 -0.04 2.70 2.81 1iylB1 ASN 106 H 0.09 0.21 -0.44 -0.55 8.53 7.84 1iylB1 ASN 106 HA -0.02 0.17 1.06 -0.75 4.76 5.22 1iylB1 ASN 106 HB2 0.05 0.13 -0.07 -0.04 2.88 2.95 1iylB1 ASN 106 HB3 -0.02 -0.04 -0.12 -0.04 2.79 2.56 1iylB1 ASN 106 HD21 0.07 -0.10 -0.06 -0.04 7.03 6.90 1iylB1 ASN 106 HD22 0.08 0.87 0.13 -0.04 7.74 8.78 1iylB1 TYR 107 H 0.23 0.43 0.14 -0.55 8.29 8.54 1iylB1 TYR 107 HA 0.06 -0.12 0.36 -0.75 4.56 4.11 1iylB1 TYR 107 HB2 0.14 0.01 0.17 -0.04 3.06 3.34 1iylB1 TYR 107 HB3 0.19 0.01 0.13 -0.04 2.98 3.27 1iylB1 TYR 107 HD2 0.11 0.06 -0.29 -0.04 7.15 6.98 1iylB1 TYR 107 HE2 -0.06 -0.08 -0.08 -0.04 6.85 6.59 1iylB1 VAL 108 H -0.12 0.02 0.26 -0.55 8.24 7.85 1iylB1 VAL 108 HA 0.03 0.00 0.44 -0.75 4.13 3.85 1iylB1 VAL 108 HB 0.04 -0.05 0.10 -0.04 2.12 2.17 1iylB1 VAL 108 HG13 0.07 0.04 -0.02 -0.04 0.97 1.02 1iylB1 VAL 108 HG23 -0.10 -0.02 0.12 -0.04 0.95 0.91 1iylB1 GLU 109 H 0.06 0.04 -0.05 -0.55 8.60 8.10 1iylB1 GLU 109 HA 0.07 0.13 0.39 -0.75 4.29 4.12 1iylB1 GLU 109 HB2 0.02 -0.15 0.10 -0.04 2.09 2.02 1iylB1 GLU 109 HB3 0.02 0.09 0.06 -0.04 1.99 2.12 1iylB1 GLU 109 HG2 0.03 0.01 -0.06 -0.04 2.34 2.29 1iylB1 GLU 109 HG3 0.04 -0.06 -0.43 -0.04 2.34 1.85 1iylB1 ASP 110 H 0.05 0.05 0.18 -0.55 8.40 8.14 1iylB1 ASP 110 HA 0.10 0.18 0.50 -0.75 4.63 4.66 1iylB1 ASP 110 HB2 0.02 0.04 0.07 -0.04 2.71 2.80 1iylB1 ASP 110 HB3 0.01 0.10 0.12 -0.04 2.70 2.89 1iylB1 ILE 111 H 0.10 -0.47 0.24 -0.55 8.25 7.57 1iylB1 ILE 111 HA 0.05 0.11 0.27 -0.75 4.18 3.86 1iylB1 ILE 111 HB 0.04 0.30 -0.04 -0.04 1.89 2.16 1iylB1 ILE 111 HG12 0.04 -0.01 0.06 -0.04 1.49 1.54 1iylB1 ILE 111 HG13 0.05 -0.02 0.16 -0.04 1.21 1.36 1iylB1 ILE 111 HG23 0.05 -0.02 -0.20 -0.04 0.93 0.72 1iylB1 ILE 111 HD13 0.04 0.00 0.09 -0.04 0.88 0.97 1iylB1 ASP 112 H 0.16 -0.29 0.21 -0.55 8.40 7.93 1iylB1 ASP 112 HA 0.07 0.33 0.88 -0.75 4.63 5.17 1iylB1 ASP 112 HB2 0.51 -0.13 0.06 -0.04 2.71 3.11 1iylB1 ASP 112 HB3 0.15 0.13 0.11 -0.04 2.70 3.04 1iylB1 ALA 113 H 0.05 -0.02 -0.11 -0.55 8.40 7.76 1iylB1 ALA 113 HA -0.02 -0.01 0.30 -0.75 4.34 3.85 1iylB1 ALA 113 HB3 -0.01 0.05 0.00 -0.04 1.41 1.40 1iylB1 THR 114 H -0.12 -0.32 0.02 -0.55 8.28 7.31 1iylB1 THR 114 HA -0.20 -0.00 0.71 -0.75 4.39 4.14 1iylB1 THR 114 HB -0.86 -0.04 -0.17 -0.04 4.32 3.20 1iylB1 THR 114 HG23 -0.30 -0.11 0.03 -0.04 1.22 0.79 1iylB1 PHE 115 H -0.09 -0.23 0.10 -0.55 8.34 7.57 1iylB1 PHE 115 HA -0.14 0.32 0.80 -0.75 4.62 4.84 1iylB1 PHE 115 HB2 -0.18 -0.17 0.09 -0.04 3.15 2.85 1iylB1 PHE 115 HB3 -0.22 0.08 -0.11 -0.04 3.06 2.77 1iylB1 PHE 115 HD2 -0.03 -0.09 -0.09 -0.04 7.28 7.03 1iylB1 PHE 115 HE2 -0.10 0.03 -0.10 -0.04 7.38 7.17 1iylB1 PHE 115 HZ -0.10 0.05 -0.15 -0.04 7.32 7.08 1iylB1 ARG 116 H -0.19 0.35 -0.01 -0.55 8.46 8.05 1iylB1 ARG 116 HA -0.43 0.15 0.86 -0.75 4.34 4.17 1iylB1 ARG 116 HB2 -0.43 0.01 0.02 -0.04 1.90 1.46 1iylB1 ARG 116 HB3 -1.17 0.15 0.04 -0.04 1.80 0.78 1iylB1 ARG 116 HG2 -0.21 -0.08 -0.53 -0.04 1.67 0.81 1iylB1 ARG 116 HG3 -0.40 -0.02 -0.15 -0.04 1.67 1.06 1iylB1 ARG 116 HD2 -0.32 0.24 0.06 -0.04 3.22 3.16 1iylB1 ARG 116 HD3 -0.23 0.48 0.09 -0.04 3.22 3.52 1iylB1 PHE 117 H -0.39 0.18 0.10 -0.55 8.34 7.68 1iylB1 PHE 117 HA -0.71 0.13 0.44 -0.75 4.62 3.72 1iylB1 PHE 117 HB2 -0.80 0.00 0.07 -0.04 3.15 2.39 1iylB1 PHE 117 HB3 -1.17 -0.02 -0.07 -0.04 3.06 1.76 1iylB1 PHE 117 HD2 -0.38 0.06 -0.03 -0.04 7.28 6.88 1iylB1 PHE 117 HE2 -0.05 0.08 -0.09 -0.04 7.38 7.28 1iylB1 PHE 117 HZ -0.07 -0.01 -0.08 -0.04 7.32 7.11 1iylB1 LYS 118 H -0.23 0.63 0.24 -0.55 8.42 8.51 1iylB1 LYS 118 HA 0.04 0.13 0.78 -0.75 4.32 4.51 1iylB1 LYS 118 HB2 0.01 -0.08 0.02 -0.04 1.87 1.78 1iylB1 LYS 118 HB3 -0.05 -0.02 0.21 -0.04 1.79 1.88 1iylB1 LYS 118 HG2 0.06 0.08 -0.07 -0.04 1.46 1.49 1iylB1 LYS 118 HG3 0.10 0.02 0.02 -0.04 1.46 1.55 1iylB1 LYS 118 HD2 0.02 -0.07 -0.05 -0.04 1.69 1.54 1iylB1 LYS 118 HD3 0.00 -0.03 -0.01 -0.04 1.68 1.60 1iylB1 LYS 118 HE2 0.02 -0.03 -0.02 -0.04 2.99 2.91 1iylB1 LYS 118 HE3 0.04 0.01 -0.02 -0.04 2.99 2.97 1iylB1 TYR 119 H -0.14 0.24 -0.07 -0.55 8.29 7.77 1iylB1 TYR 119 HA -0.34 0.05 0.47 -0.75 4.56 3.99 1iylB1 TYR 119 HB2 -0.04 0.01 -0.00 -0.04 3.06 2.99 1iylB1 TYR 119 HB3 -0.97 -0.10 0.08 -0.04 2.98 1.95 1iylB1 TYR 119 HD2 -0.09 -0.01 -0.04 -0.04 7.15 6.97 1iylB1 TYR 119 HE2 0.01 0.08 -0.19 -0.04 6.85 6.71 1iylB1 SER 120 H -0.09 0.06 0.29 -0.55 8.46 8.18 1iylB1 SER 120 HA -0.15 0.29 0.80 -0.75 4.49 4.68 1iylB1 SER 120 HB2 -0.08 0.03 0.10 -0.04 3.95 3.96 1iylB1 SER 120 HB3 -0.04 0.27 -0.13 -0.04 3.93 3.98 1iylB1 HIS 121 H -0.59 0.29 0.12 -0.55 8.41 7.69 1iylB1 HIS 121 HA 0.25 0.11 0.42 -0.75 4.63 4.65 1iylB1 HIS 121 HB2 0.08 0.04 0.06 -0.04 3.26 3.41 1iylB1 HIS 121 HB3 0.09 0.04 0.14 -0.04 3.20 3.44 1iylB1 HIS 121 HD2 0.11 0.03 -0.08 -0.04 6.97 6.98 1iylB1 HIS 121 HE1 -0.04 0.05 0.02 -0.04 7.75 7.73 1iylB1 GLU 122 H 0.12 -0.17 -1.03 -0.55 8.60 6.97 1iylB1 GLU 122 HA 0.15 0.24 0.81 -0.75 4.29 4.73 1iylB1 GLU 122 HB2 0.08 -0.03 -0.08 -0.04 2.09 2.03 1iylB1 GLU 122 HB3 0.09 0.02 -0.05 -0.04 1.99 2.01 1iylB1 GLU 122 HG2 0.07 -0.00 -0.04 -0.04 2.34 2.32 1iylB1 GLU 122 HG3 0.10 0.09 0.01 -0.04 2.34 2.49 1iylB1 PHE 123 H 0.21 0.04 -0.00 -0.55 8.34 8.03 1iylB1 PHE 123 HA 0.19 0.20 0.58 -0.75 4.62 4.83 1iylB1 PHE 123 HB2 -0.02 0.09 0.16 -0.04 3.15 3.35 1iylB1 PHE 123 HB3 -0.20 -0.18 0.34 -0.04 3.06 2.98 1iylB1 PHE 123 HD2 -0.08 -0.03 0.01 -0.04 7.28 7.14 1iylB1 PHE 123 HE2 0.29 0.04 -0.09 -0.04 7.38 7.57 1iylB1 PHE 123 HZ 0.02 0.04 -0.09 -0.04 7.32 7.25 1iylB1 PHE 124 H -0.02 0.26 0.15 -0.55 8.34 8.18 1iylB1 PHE 124 HA -0.18 0.06 0.29 -0.75 4.62 4.03 1iylB1 PHE 124 HB2 0.02 -0.02 0.01 -0.04 3.15 3.12 1iylB1 PHE 124 HB3 -0.15 0.05 -0.08 -0.04 3.06 2.84 1iylB1 PHE 124 HD2 -0.12 0.01 -0.04 -0.04 7.28 7.10 1iylB1 PHE 124 HE2 -0.12 0.03 -0.08 -0.04 7.38 7.18 1iylB1 PHE 124 HZ -0.40 0.04 -0.09 -0.04 7.32 6.82 1iylB1 GLN 125 H 0.20 -0.01 -0.74 -0.55 8.47 7.37 1iylB1 GLN 125 HA -0.05 0.04 0.14 -0.75 4.36 3.73 1iylB1 GLN 125 HB2 0.13 -0.04 -0.19 -0.04 2.15 2.01 1iylB1 GLN 125 HB3 0.14 0.05 -0.07 -0.04 2.02 2.11 1iylB1 GLN 125 HG2 0.09 -0.01 -0.03 -0.04 2.40 2.40 1iylB1 GLN 125 HG3 -0.00 0.05 -0.12 -0.04 2.39 2.27 1iylB1 GLN 125 HE21 0.05 -0.01 -0.07 -0.04 6.97 6.90 1iylB1 GLN 125 HE22 0.11 0.19 -0.03 -0.04 7.69 7.91 1iylB1 TRP 126 H 0.28 0.23 -0.22 -0.55 7.97 7.72 1iylB1 TRP 126 HA -0.01 0.02 0.24 -0.75 4.62 4.11 1iylB1 TRP 126 HB2 -0.01 -0.08 0.12 -0.04 3.23 3.22 1iylB1 TRP 126 HB3 -0.01 0.05 0.18 -0.04 3.23 3.41 1iylB1 TRP 126 HD1 -0.37 -0.04 -0.03 -0.04 7.22 6.73 1iylB1 TRP 126 HE1 0.23 0.17 -0.08 -0.04 10.20 10.48 1iylB1 TRP 126 HE3 -0.24 -0.04 -0.08 -0.04 7.59 7.19 1iylB1 TRP 126 HZ2 0.55 0.17 0.01 -0.04 7.44 8.13 1iylB1 TRP 126 HZ3 -0.23 -0.06 -0.10 -0.04 7.13 6.71 1iylB1 TRP 126 HH2 -0.40 -0.05 -0.07 -0.04 7.19 6.62 1iylB1 ALA 127 H 0.06 0.60 -0.29 -0.55 8.40 8.23 1iylB1 ALA 127 HA -0.24 0.05 0.35 -0.75 4.34 3.75 1iylB1 ALA 127 HB3 -0.23 -0.06 -0.07 -0.04 1.41 1.01 1iylB1 LEU 128 H -0.06 0.75 0.11 -0.55 8.37 8.63 1iylB1 LEU 128 HA 0.13 0.11 0.56 -0.75 4.35 4.39 1iylB1 LEU 128 HB2 -0.18 0.01 0.01 -0.04 1.64 1.45 1iylB1 LEU 128 HB3 -0.06 -0.05 0.14 -0.04 1.64 1.64 1iylB1 LEU 128 HG -0.23 -0.07 -0.02 -0.04 1.64 1.28 1iylB1 LEU 128 HD13 -0.55 -0.03 -0.04 -0.04 0.93 0.26 1iylB1 LEU 128 HD23 0.05 0.02 -0.13 -0.04 0.89 0.79 1iylB1 LYS 129 H -0.28 0.30 -0.76 -0.55 8.42 7.13 1iylB1 LYS 129 HA -0.55 0.11 0.80 -0.75 4.32 3.93 1iylB1 LYS 129 HB2 -0.54 0.29 0.00 -0.04 1.87 1.58 1iylB1 LYS 129 HB3 -1.19 -0.12 0.12 -0.04 1.79 0.56 1iylB1 LYS 129 HG2 -2.07 0.04 -0.08 -0.04 1.46 -0.69 1iylB1 LYS 129 HG3 -0.60 -0.07 -0.63 -0.04 1.46 0.12 1iylB1 LYS 129 HD2 -0.83 -0.13 -0.16 -0.04 1.69 0.53 1iylB1 LYS 129 HD3 -0.50 -0.05 -0.14 -0.04 1.68 0.96 1iylB1 LYS 129 HE2 -0.73 0.03 -0.05 -0.04 2.99 2.20 1iylB1 LYS 129 HE3 -2.33 0.03 -0.06 -0.04 2.99 0.59 1iylB1 PRO 130 HA -1.86 0.11 0.50 -0.51 4.44 2.67 1iylB1 PRO 130 HB2 -0.69 -0.00 0.11 -0.04 2.28 1.65 1iylB1 PRO 130 HB3 -1.85 0.07 0.12 -0.04 2.02 0.32 1iylB1 PRO 130 HG2 -0.06 -0.02 -0.15 -0.04 2.03 1.76 1iylB1 PRO 130 HG3 0.15 0.04 0.01 -0.04 2.03 2.19 1iylB1 PRO 130 HD2 -0.04 0.04 -0.14 -0.04 3.68 3.49 1iylB1 PRO 130 HD3 -0.28 0.40 0.04 -0.04 3.65 3.78 1iylB1 PRO 131 HA -0.05 0.01 0.45 -0.51 4.44 4.34 1iylB1 PRO 131 HB2 -0.04 -0.01 -0.01 -0.04 2.28 2.17 1iylB1 PRO 131 HB3 -0.10 0.03 0.05 -0.04 2.02 1.96 1iylB1 PRO 131 HG2 -0.08 0.02 0.12 -0.04 2.03 2.05 1iylB1 PRO 131 HG3 -0.07 -0.10 -0.27 -0.04 2.03 1.55 1iylB1 PRO 131 HD2 -0.59 0.12 0.24 -0.04 3.68 3.41 1iylB1 PRO 131 HD3 -0.51 0.19 0.14 -0.04 3.65 3.44 1iylB1 GLY 132 H 0.09 0.13 0.17 -0.55 8.43 8.27 1iylB1 GLY 132 HA2 -0.04 -0.04 0.35 -0.51 4.01 3.78 1iylB1 GLY 132 HA3 0.03 0.15 0.76 -0.51 4.01 4.44 1iylB1 TRP 133 H 0.33 0.38 -0.15 -0.55 7.97 7.99 1iylB1 TRP 133 HA 0.01 0.04 0.28 -0.75 4.62 4.20 1iylB1 TRP 133 HB2 -0.00 0.07 0.12 -0.04 3.23 3.38 1iylB1 TRP 133 HB3 -0.09 0.20 0.04 -0.04 3.23 3.34 1iylB1 TRP 133 HD1 -0.15 -0.08 -0.03 -0.04 7.22 6.92 1iylB1 TRP 133 HE1 -0.10 -0.06 -0.07 -0.04 10.20 9.93 1iylB1 TRP 133 HE3 0.13 0.15 -0.11 -0.04 7.59 7.72 1iylB1 TRP 133 HZ2 -0.03 -0.03 -0.06 -0.04 7.44 7.28 1iylB1 TRP 133 HZ3 0.21 -0.09 -0.09 -0.04 7.13 7.13 1iylB1 TRP 133 HH2 0.02 -0.11 -0.06 -0.04 7.19 7.00 1iylB1 ARG 134 H -0.03 0.29 0.20 -0.55 8.46 8.37 1iylB1 ARG 134 HA -0.81 0.13 0.80 -0.75 4.34 3.70 1iylB1 ARG 134 HB2 -1.08 0.00 0.04 -0.04 1.90 0.82 1iylB1 ARG 134 HB3 -0.81 -0.14 0.03 -0.04 1.80 0.83 1iylB1 ARG 134 HG2 -0.68 0.05 0.02 -0.04 1.67 1.02 1iylB1 ARG 134 HG3 -0.84 0.18 -0.28 -0.04 1.67 0.68 1iylB1 ARG 134 HD2 -0.90 0.04 -0.02 -0.04 3.22 2.30 1iylB1 ARG 134 HD3 -2.56 0.01 -0.06 -0.04 3.22 0.57 1iylB1 LYS 135 H -0.60 0.18 0.15 -0.55 8.42 7.60 1iylB1 LYS 135 HA -0.10 0.11 0.49 -0.75 4.32 4.06 1iylB1 LYS 135 HB2 -0.35 0.00 0.17 -0.04 1.87 1.65 1iylB1 LYS 135 HB3 -0.17 0.02 0.07 -0.04 1.79 1.67 1iylB1 LYS 135 HG2 0.06 0.25 0.10 -0.04 1.46 1.83 1iylB1 LYS 135 HG3 0.14 -0.09 0.11 -0.04 1.46 1.58 1iylB1 LYS 135 HD2 -0.05 0.03 0.00 -0.04 1.69 1.63 1iylB1 LYS 135 HD3 0.04 -0.07 0.03 -0.04 1.68 1.64 1iylB1 LYS 135 HE2 -0.22 0.01 0.04 -0.04 2.99 2.78 1iylB1 LYS 135 HE3 -0.06 0.02 0.01 -0.04 2.99 2.91 1iylB1 ASP 136 H -0.30 0.10 -0.07 -0.55 8.40 7.57 1iylB1 ASP 136 HA -0.05 0.10 0.42 -0.75 4.63 4.34 1iylB1 ASP 136 HB2 -0.09 0.04 0.11 -0.04 2.71 2.73 1iylB1 ASP 136 HB3 -0.15 -0.02 0.09 -0.04 2.70 2.58 1iylB1 TRP 137 H -0.13 0.31 -0.79 -0.55 7.97 6.81 1iylB1 TRP 137 HA -0.15 0.17 0.74 -0.75 4.62 4.62 1iylB1 TRP 137 HB2 -0.22 0.13 0.12 -0.04 3.23 3.22 1iylB1 TRP 137 HB3 -0.12 -0.05 0.28 -0.04 3.23 3.30 1iylB1 TRP 137 HD1 -0.16 0.09 -0.32 -0.04 7.22 6.78 1iylB1 TRP 137 HE1 -0.16 0.36 -0.38 -0.04 10.20 9.98 1iylB1 TRP 137 HE3 -0.05 0.08 -0.09 -0.04 7.59 7.49 1iylB1 TRP 137 HZ2 -0.12 0.12 0.01 -0.04 7.44 7.41 1iylB1 TRP 137 HZ3 -0.03 -0.01 -0.12 -0.04 7.13 6.93 1iylB1 TRP 137 HH2 -0.07 0.03 -0.08 -0.04 7.19 7.03 1iylB1 HIS 138 H 0.08 0.40 -0.33 -0.55 8.41 8.01 1iylB1 HIS 138 HA 0.08 0.14 0.87 -0.75 4.63 4.95 1iylB1 HIS 138 HB2 0.19 0.24 0.34 -0.04 3.26 4.00 1iylB1 HIS 138 HB3 0.36 -0.14 0.16 -0.04 3.20 3.53 1iylB1 HIS 138 HD2 0.30 -0.13 0.06 -0.04 6.97 7.15 1iylB1 HIS 138 HE1 0.26 0.16 0.09 -0.04 7.75 8.21 1iylB1 VAL 139 H -0.03 0.40 -0.06 -0.55 8.24 8.01 1iylB1 VAL 139 HA 0.14 0.03 0.65 -0.75 4.13 4.20 1iylB1 VAL 139 HB -0.04 0.06 0.07 -0.04 2.12 2.17 1iylB1 VAL 139 HG13 0.06 -0.03 -0.18 -0.04 0.97 0.78 1iylB1 VAL 139 HG23 -0.08 -0.01 -0.08 -0.04 0.95 0.74 1iylB1 GLY 140 H 0.26 0.51 0.37 -0.55 8.43 9.02 1iylB1 GLY 140 HA2 0.33 0.22 0.96 -0.51 4.01 5.01 1iylB1 GLY 140 HA3 0.28 -0.01 0.38 -0.51 4.01 4.14 1iylB1 VAL 141 H 0.11 0.45 0.19 -0.55 8.24 8.44 1iylB1 VAL 141 HA 0.03 0.22 0.99 -0.75 4.13 4.62 1iylB1 VAL 141 HB -0.15 -0.07 0.00 -0.04 2.12 1.86 1iylB1 VAL 141 HG13 -0.35 0.03 -0.18 -0.04 0.97 0.43 1iylB1 VAL 141 HG23 -0.15 0.01 -0.31 -0.04 0.95 0.45 1iylB1 ARG 142 H 0.03 0.59 0.18 -0.55 8.46 8.70 1iylB1 ARG 142 HA 0.02 0.19 0.93 -0.75 4.34 4.73 1iylB1 ARG 142 HB2 0.05 0.04 -0.11 -0.04 1.90 1.83 1iylB1 ARG 142 HB3 0.04 -0.11 -0.07 -0.04 1.80 1.62 1iylB1 ARG 142 HG2 0.03 -0.00 -0.16 -0.04 1.67 1.50 1iylB1 ARG 142 HG3 0.06 -0.05 -0.29 -0.04 1.67 1.35 1iylB1 ARG 142 HD2 0.04 0.01 -0.12 -0.04 3.22 3.11 1iylB1 ARG 142 HD3 0.03 0.13 -0.03 -0.04 3.22 3.31 1iylB1 VAL 143 H 0.05 0.14 -0.17 -0.55 8.24 7.71 1iylB1 VAL 143 HA 0.16 0.31 1.09 -0.75 4.13 4.93 1iylB1 VAL 143 HB 0.04 -0.35 0.22 -0.04 2.12 1.99 1iylB1 VAL 143 HG13 -0.00 -0.02 0.01 -0.04 0.97 0.92 1iylB1 VAL 143 HG23 0.22 0.08 -0.10 -0.04 0.95 1.12 1iylB1 LYS 144 H -0.01 0.38 0.10 -0.55 8.42 8.34 1iylB1 LYS 144 HA -0.00 0.03 0.19 -0.75 4.32 3.79 1iylB1 LYS 144 HB2 -0.07 0.02 0.06 -0.04 1.87 1.84 1iylB1 LYS 144 HB3 -0.03 0.01 -0.08 -0.04 1.79 1.65 1iylB1 LYS 144 HG2 -0.01 -0.03 -0.10 -0.04 1.46 1.28 1iylB1 LYS 144 HG3 -0.03 -0.06 -0.32 -0.04 1.46 1.01 1iylB1 LYS 144 HD2 -0.09 0.07 0.01 -0.04 1.69 1.64 1iylB1 LYS 144 HD3 -0.05 -0.08 -0.03 -0.04 1.68 1.49 1iylB1 LYS 144 HE2 -0.04 0.12 -0.10 -0.04 2.99 2.93 1iylB1 LYS 144 HE3 -0.05 0.03 0.09 -0.04 2.99 3.02 1iylB1 SER 145 H -0.04 0.03 -0.29 -0.55 8.46 7.61 1iylB1 SER 145 HA -0.02 0.18 0.62 -0.75 4.49 4.52 1iylB1 SER 145 HB2 -0.03 0.03 0.05 -0.04 3.95 3.96 1iylB1 SER 145 HB3 -0.05 -0.01 0.08 -0.04 3.93 3.90 1iylB1 THR 146 H -0.01 -0.05 0.02 -0.55 8.28 7.69 1iylB1 THR 146 HA -0.00 0.22 0.78 -0.75 4.39 4.63 1iylB1 THR 146 HB -0.00 0.04 0.06 -0.04 4.32 4.37 1iylB1 THR 146 HG23 -0.01 0.01 0.00 -0.04 1.22 1.18 1iylB1 GLY 147 H 0.01 0.06 0.19 -0.55 8.43 8.15 1iylB1 GLY 147 HA2 0.02 0.04 0.23 -0.51 4.01 3.78 1iylB1 GLY 147 HA3 0.01 0.24 0.80 -0.51 4.01 4.55 1iylB1 LYS 148 H 0.01 0.04 -0.02 -0.55 8.42 7.89 1iylB1 LYS 148 HA 0.00 0.06 0.31 -0.75 4.32 3.94 1iylB1 LYS 148 HB2 -0.02 -0.05 0.12 -0.04 1.87 1.87 1iylB1 LYS 148 HB3 -0.06 0.09 -0.07 -0.04 1.79 1.72 1iylB1 LYS 148 HG2 -0.01 0.07 -0.00 -0.04 1.46 1.48 1iylB1 LYS 148 HG3 -0.01 -0.10 0.05 -0.04 1.46 1.36 1iylB1 LYS 148 HD2 -0.03 -0.04 0.02 -0.04 1.69 1.60 1iylB1 LYS 148 HD3 -0.07 0.04 -0.02 -0.04 1.68 1.59 1iylB1 LYS 148 HE2 -0.01 -0.02 0.01 -0.04 2.99 2.92 1iylB1 LYS 148 HE3 -0.02 0.02 -0.00 -0.04 2.99 2.95 1iylB1 LEU 149 H 0.01 0.12 0.20 -0.55 8.37 8.16 1iylB1 LEU 149 HA 0.01 0.08 0.51 -0.75 4.35 4.20 1iylB1 LEU 149 HB2 0.01 0.01 0.11 -0.04 1.64 1.74 1iylB1 LEU 149 HB3 0.01 -0.00 0.19 -0.04 1.64 1.79 1iylB1 LEU 149 HG 0.02 -0.04 -0.17 -0.04 1.64 1.41 1iylB1 LEU 149 HD13 0.06 0.08 -0.01 -0.04 0.93 1.02 1iylB1 LEU 149 HD23 -0.08 0.00 -0.14 -0.04 0.89 0.64 1iylB1 VAL 150 H -0.03 0.41 0.40 -0.55 8.24 8.47 1iylB1 VAL 150 HA 0.03 0.23 1.10 -0.75 4.13 4.73 1iylB1 VAL 150 HB -0.07 -0.12 0.24 -0.04 2.12 2.13 1iylB1 VAL 150 HG13 -0.18 0.01 -0.14 -0.04 0.97 0.62 1iylB1 VAL 150 HG23 -0.19 0.04 -0.03 -0.04 0.95 0.72 1iylB1 ALA 151 H 0.04 0.27 0.03 -0.55 8.40 8.20 1iylB1 ALA 151 HA 0.05 0.18 0.48 -0.75 4.34 4.29 1iylB1 ALA 151 HB3 -0.05 0.02 0.05 -0.04 1.41 1.38 1iylB1 PHE 152 H 0.14 0.72 0.42 -0.55 8.34 9.06 1iylB1 PHE 152 HA 0.07 0.28 0.75 -0.75 4.62 4.97 1iylB1 PHE 152 HB2 0.01 -0.01 -0.22 -0.04 3.15 2.89 1iylB1 PHE 152 HB3 0.04 -0.01 0.00 -0.04 3.06 3.05 1iylB1 PHE 152 HD2 0.05 0.09 -0.06 -0.04 7.28 7.32 1iylB1 PHE 152 HE2 -0.10 -0.03 -0.18 -0.04 7.38 7.03 1iylB1 PHE 152 HZ -0.20 -0.02 -0.06 -0.04 7.32 7.00 1iylB1 ILE 153 H -1.29 0.45 0.19 -0.55 8.25 7.06 1iylB1 ILE 153 HA -0.22 0.04 0.19 -0.75 4.18 3.44 1iylB1 ILE 153 HB -0.09 0.11 0.07 -0.04 1.89 1.93 1iylB1 ILE 153 HG12 -0.15 0.12 -0.09 -0.04 1.49 1.33 1iylB1 ILE 153 HG13 -0.07 -0.07 0.03 -0.04 1.21 1.05 1iylB1 ILE 153 HG23 -0.12 0.02 -0.17 -0.04 0.93 0.63 1iylB1 ILE 153 HD13 -0.15 0.00 -0.15 -0.04 0.88 0.54 1iylB1 ALA 154 H -0.12 0.48 0.31 -0.55 8.40 8.52 1iylB1 ALA 154 HA -0.10 0.37 1.14 -0.75 4.34 4.99 1iylB1 ALA 154 HB3 0.15 -0.02 0.07 -0.04 1.41 1.57 1iylB1 ALA 155 H 0.07 0.54 0.37 -0.55 8.40 8.84 1iylB1 ALA 155 HA -0.14 0.26 0.87 -0.75 4.34 4.57 1iylB1 ALA 155 HB3 -0.67 -0.02 -0.03 -0.04 1.41 0.64 1iylB1 THR 156 H -0.04 0.17 0.31 -0.55 8.28 8.17 1iylB1 THR 156 HA 0.27 0.23 0.92 -0.75 4.39 5.06 1iylB1 THR 156 HB 0.14 -0.09 0.07 -0.04 4.32 4.40 1iylB1 THR 156 HG23 0.29 0.06 -0.06 -0.04 1.22 1.47 1iylB1 PRO 157 HA 0.12 0.19 0.63 -0.51 4.44 4.87 1iylB1 PRO 157 HB2 0.16 -0.01 -0.01 -0.04 2.28 2.38 1iylB1 PRO 157 HB3 0.37 0.05 0.03 -0.04 2.02 2.43 1iylB1 PRO 157 HG2 0.17 0.05 0.03 -0.04 2.03 2.24 1iylB1 PRO 157 HG3 0.20 0.01 -0.24 -0.04 2.03 1.96 1iylB1 PRO 157 HD2 0.28 0.11 0.14 -0.04 3.68 4.17 1iylB1 PRO 157 HD3 0.53 0.14 0.03 -0.04 3.65 4.31 1iylB1 VAL 158 H 0.07 0.82 0.30 -0.55 8.24 8.88 1iylB1 VAL 158 HA 0.05 0.09 0.71 -0.75 4.13 4.22 1iylB1 VAL 158 HB 0.05 0.09 -0.25 -0.04 2.12 1.97 1iylB1 VAL 158 HG13 0.04 -0.05 -0.23 -0.04 0.97 0.68 1iylB1 VAL 158 HG23 0.00 -0.03 -0.26 -0.04 0.95 0.63 1iylB1 THR 159 H -0.02 0.22 0.07 -0.55 8.28 8.00 1iylB1 THR 159 HA 0.07 0.12 0.95 -0.75 4.39 4.78 1iylB1 THR 159 HB -0.00 -0.02 0.14 -0.04 4.32 4.39 1iylB1 THR 159 HG23 0.01 0.01 -0.05 -0.04 1.22 1.15 1iylB1 PHE 160 H 0.33 0.32 0.05 -0.55 8.34 8.49 1iylB1 PHE 160 HA -0.04 0.00 0.90 -0.75 4.62 4.73 1iylB1 PHE 160 HB2 -0.01 0.33 0.15 -0.04 3.15 3.58 1iylB1 PHE 160 HB3 -0.01 -0.07 -0.04 -0.04 3.06 2.89 1iylB1 PHE 160 HD2 -0.02 0.09 -0.03 -0.04 7.28 7.28 1iylB1 PHE 160 HE2 -0.06 0.01 -0.13 -0.04 7.38 7.16 1iylB1 PHE 160 HZ -0.23 0.02 -0.09 -0.04 7.32 6.98 1iylB1 LYS 161 H 0.10 0.63 0.24 -0.55 8.42 8.84 1iylB1 LYS 161 HA -0.34 0.08 0.78 -0.75 4.32 4.09 1iylB1 LYS 161 HB2 -0.05 0.05 -0.11 -0.04 1.87 1.72 1iylB1 LYS 161 HB3 -0.01 0.00 -0.08 -0.04 1.79 1.66 1iylB1 LYS 161 HG2 -0.01 -0.04 -0.46 -0.04 1.46 0.91 1iylB1 LYS 161 HG3 -0.06 -0.16 -0.08 -0.04 1.46 1.13 1iylB1 LYS 161 HD2 0.02 0.04 -0.09 -0.04 1.69 1.61 1iylB1 LYS 161 HD3 0.02 0.01 -0.08 -0.04 1.68 1.59 1iylB1 LYS 161 HE2 0.03 -0.03 -0.14 -0.04 2.99 2.80 1iylB1 LYS 161 HE3 0.03 0.02 -0.12 -0.04 2.99 2.88 1iylB1 LEU 162 H -0.13 0.02 -0.18 -0.55 8.37 7.53 1iylB1 LEU 162 HA 0.10 0.28 0.94 -0.75 4.35 4.92 1iylB1 LEU 162 HB2 -0.05 -0.02 -0.03 -0.04 1.64 1.51 1iylB1 LEU 162 HB3 0.06 -0.02 -0.05 -0.04 1.64 1.59 1iylB1 LEU 162 HG 0.16 0.01 -0.22 -0.04 1.64 1.55 1iylB1 LEU 162 HD13 0.14 0.03 -0.11 -0.04 0.93 0.94 1iylB1 LEU 162 HD23 0.21 0.02 -0.13 -0.04 0.89 0.94 1iylB1 ASN 163 H 0.05 0.40 0.04 -0.55 8.53 8.48 1iylB1 ASN 163 HA 0.02 -0.04 0.37 -0.75 4.76 4.36 1iylB1 ASN 163 HB2 0.05 0.21 0.38 -0.04 2.88 3.47 1iylB1 ASN 163 HB3 0.02 0.03 0.14 -0.04 2.79 2.94 1iylB1 ASN 163 HD21 0.06 -0.14 -0.22 -0.04 7.03 6.69 1iylB1 ASN 163 HD22 0.07 0.98 0.16 -0.04 7.74 8.91 1iylB1 LYS 164 H 0.03 0.23 0.04 -0.55 8.42 8.16 1iylB1 LYS 164 HA 0.01 0.11 0.47 -0.75 4.32 4.16 1iylB1 LYS 164 HB2 0.01 -0.03 0.12 -0.04 1.87 1.93 1iylB1 LYS 164 HB3 -0.02 0.00 0.21 -0.04 1.79 1.94 1iylB1 LYS 164 HG2 -0.00 0.01 -0.01 -0.04 1.46 1.42 1iylB1 LYS 164 HG3 -0.00 0.04 0.02 -0.04 1.46 1.48 1iylB1 LYS 164 HD2 -0.04 -0.02 0.03 -0.04 1.69 1.61 1iylB1 LYS 164 HD3 -0.03 -0.01 0.02 -0.04 1.68 1.62 1iylB1 LYS 164 HE2 -0.03 -0.04 -0.01 -0.04 2.99 2.88 1iylB1 LYS 164 HE3 -0.02 0.02 -0.02 -0.04 2.99 2.93 1iylB1 SER 165 H 0.03 0.37 -0.64 -0.55 8.46 7.66 1iylB1 SER 165 HA 0.04 0.11 0.65 -0.75 4.49 4.54 1iylB1 SER 165 HB2 0.07 -0.06 -0.15 -0.04 3.95 3.77 1iylB1 SER 165 HB3 0.12 0.01 0.01 -0.04 3.93 4.03 1iylB1 ASN 166 H 0.02 0.46 0.31 -0.55 8.53 8.77 1iylB1 ASN 166 HA -0.00 -0.09 0.40 -0.75 4.76 4.31 1iylB1 ASN 166 HB2 0.01 0.13 -0.01 -0.04 2.88 2.98 1iylB1 ASN 166 HB3 0.00 -0.06 0.16 -0.04 2.79 2.85 1iylB1 ASN 166 HD21 0.01 -0.01 0.01 -0.04 7.03 6.99 1iylB1 ASN 166 HD22 0.01 -0.01 -0.01 -0.04 7.74 7.68 1iylB1 LYS 167 H -0.05 -0.10 -0.07 -0.55 8.42 7.64 1iylB1 LYS 167 HA -0.04 0.16 0.53 -0.75 4.32 4.22 1iylB1 LYS 167 HB2 0.03 0.10 -0.52 -0.04 1.87 1.43 1iylB1 LYS 167 HB3 -0.09 -0.09 0.10 -0.04 1.79 1.67 1iylB1 LYS 167 HG2 0.13 -0.04 -0.01 -0.04 1.46 1.50 1iylB1 LYS 167 HG3 0.00 -0.02 0.01 -0.04 1.46 1.40 1iylB1 LYS 167 HD2 0.07 -0.09 0.05 -0.04 1.69 1.68 1iylB1 LYS 167 HD3 0.03 0.21 0.23 -0.04 1.68 2.11 1iylB1 LYS 167 HE2 0.07 0.19 -0.14 -0.04 2.99 3.07 1iylB1 LYS 167 HE3 0.14 -0.12 0.00 -0.04 2.99 2.97 1iylB1 VAL 168 H -0.09 0.15 0.04 -0.55 8.24 7.78 1iylB1 VAL 168 HA -0.33 -0.04 0.57 -0.75 4.13 3.57 1iylB1 VAL 168 HB -0.08 0.00 0.17 -0.04 2.12 2.17 1iylB1 VAL 168 HG13 -0.10 0.04 -0.20 -0.04 0.97 0.67 1iylB1 VAL 168 HG23 -0.06 -0.03 0.04 -0.04 0.95 0.86 1iylB1 ILE 169 H -0.91 0.12 0.21 -0.55 8.25 7.12 1iylB1 ILE 169 HA -0.15 0.14 0.88 -0.75 4.18 4.30 1iylB1 ILE 169 HB -0.40 -0.10 0.12 -0.04 1.89 1.47 1iylB1 ILE 169 HG12 -0.19 -0.02 -0.15 -0.04 1.49 1.10 1iylB1 ILE 169 HG13 -0.45 0.37 0.08 -0.04 1.21 1.18 1iylB1 ILE 169 HG23 0.06 0.03 -0.16 -0.04 0.93 0.82 1iylB1 ILE 169 HD13 -0.52 -0.02 -0.03 -0.04 0.88 0.27 1iylB1 ASP 170 H -0.03 0.18 0.15 -0.55 8.40 8.15 1iylB1 ASP 170 HA 0.04 -0.06 0.51 -0.75 4.63 4.36 1iylB1 ASP 170 HB2 0.02 -0.02 0.14 -0.04 2.71 2.81 1iylB1 ASP 170 HB3 0.06 0.04 0.13 -0.04 2.70 2.89 1iylB1 SER 171 H 0.12 0.51 0.39 -0.55 8.46 8.93 1iylB1 SER 171 HA 0.06 0.09 0.63 -0.75 4.49 4.51 1iylB1 SER 171 HB2 0.07 0.65 0.09 -0.04 3.95 4.71 1iylB1 SER 171 HB3 0.21 0.02 -0.32 -0.04 3.93 3.80 1iylB1 VAL 172 H -0.05 0.28 0.30 -0.55 8.24 8.22 1iylB1 VAL 172 HA -0.04 0.15 1.04 -0.75 4.13 4.53 1iylB1 VAL 172 HB -0.33 -0.19 -0.02 -0.04 2.12 1.54 1iylB1 VAL 172 HG13 -0.61 0.00 -0.33 -0.04 0.97 -0.01 1iylB1 VAL 172 HG23 -0.32 0.02 -0.13 -0.04 0.95 0.47 1iylB1 GLU 173 H -0.08 0.15 0.30 -0.55 8.60 8.43 1iylB1 GLU 173 HA -0.04 0.24 0.99 -0.75 4.29 4.73 1iylB1 GLU 173 HB2 0.03 0.08 0.11 -0.04 2.09 2.27 1iylB1 GLU 173 HB3 -0.03 -0.02 -0.07 -0.04 1.99 1.83 1iylB1 GLU 173 HG2 -0.03 0.10 -0.08 -0.04 2.34 2.28 1iylB1 GLU 173 HG3 0.00 0.01 -0.19 -0.04 2.34 2.12 1iylB1 ILE 174 H 0.01 0.24 0.09 -0.55 8.25 8.04 1iylB1 ILE 174 HA -0.04 0.39 0.93 -0.75 4.18 4.70 1iylB1 ILE 174 HB 0.29 -0.07 0.08 -0.04 1.89 2.15 1iylB1 ILE 174 HG12 -0.09 -0.07 -0.17 -0.04 1.49 1.12 1iylB1 ILE 174 HG13 -0.19 0.01 -0.11 -0.04 1.21 0.88 1iylB1 ILE 174 HG23 -0.05 0.01 -0.10 -0.04 0.93 0.75 1iylB1 ILE 174 HD13 -0.24 0.02 -0.15 -0.04 0.88 0.47 1iylB1 ASN 175 H 0.05 0.54 0.32 -0.55 8.53 8.89 1iylB1 ASN 175 HA -0.07 0.12 0.73 -0.75 4.76 4.79 1iylB1 ASN 175 HB2 -0.06 0.01 -0.56 -0.04 2.88 2.23 1iylB1 ASN 175 HB3 0.04 0.01 -0.18 -0.04 2.79 2.62 1iylB1 ASN 175 HD21 -0.69 0.34 -0.08 -0.04 7.03 6.56 1iylB1 ASN 175 HD22 -0.81 -0.05 -0.14 -0.04 7.74 6.69 1iylB1 PHE 176 H -0.20 0.23 0.09 -0.55 8.34 7.90 1iylB1 PHE 176 HA 0.42 0.05 0.23 -0.75 4.62 4.57 1iylB1 PHE 176 HB2 0.13 0.19 -0.13 -0.04 3.15 3.30 1iylB1 PHE 176 HB3 0.41 -0.04 0.09 -0.04 3.06 3.48 1iylB1 PHE 176 HD2 0.16 0.03 -0.20 -0.04 7.28 7.23 1iylB1 PHE 176 HE2 0.21 0.02 -0.14 -0.04 7.38 7.43 1iylB1 PHE 176 HZ 0.04 -0.02 -0.12 -0.04 7.32 7.18 1iylB1 LEU 177 H 0.05 0.02 -0.44 -0.55 8.37 7.46 1iylB1 LEU 177 HA -0.01 0.23 0.51 -0.75 4.35 4.33 1iylB1 LEU 177 HB2 0.04 0.01 0.01 -0.04 1.64 1.65 1iylB1 LEU 177 HB3 0.02 -0.04 0.09 -0.04 1.64 1.67 1iylB1 LEU 177 HG -0.05 -0.06 -0.14 -0.04 1.64 1.36 1iylB1 LEU 177 HD13 -0.04 0.04 -0.06 -0.04 0.93 0.82 1iylB1 LEU 177 HD23 -0.04 -0.01 -0.07 -0.04 0.89 0.73 1iylB1 CYS 178 H 0.09 0.54 0.34 -0.55 8.50 8.92 1iylB1 CYS 178 HA -0.09 0.13 0.90 -0.75 4.58 4.76 1iylB1 CYS 178 HB2 0.19 0.10 -0.18 -0.04 2.97 3.04 1iylB1 CYS 178 HB3 0.17 -0.08 -0.09 -0.04 2.97 2.93 1iylB1 ILE 179 H -0.03 0.27 0.03 -0.55 8.25 7.97 1iylB1 ILE 179 HA 0.01 0.20 0.86 -0.75 4.18 4.49 1iylB1 ILE 179 HB -0.03 -0.04 0.03 -0.04 1.89 1.81 1iylB1 ILE 179 HG12 -0.04 0.11 -0.08 -0.04 1.49 1.45 1iylB1 ILE 179 HG13 -0.04 -0.06 -0.59 -0.04 1.21 0.49 1iylB1 ILE 179 HG23 -0.04 0.04 -0.13 -0.04 0.93 0.76 1iylB1 ILE 179 HD13 -0.05 -0.03 -0.11 -0.04 0.88 0.65 1iylB1 HIS 180 H 0.09 0.52 0.10 -0.55 8.41 8.58 1iylB1 HIS 180 HA 0.01 0.07 0.32 -0.75 4.63 4.27 1iylB1 HIS 180 HB2 -0.01 0.07 0.16 -0.04 3.26 3.44 1iylB1 HIS 180 HB3 -0.03 -0.02 0.05 -0.04 3.20 3.15 1iylB1 HIS 180 HD2 0.03 0.10 0.00 -0.04 6.97 7.05 1iylB1 HIS 180 HE1 0.03 0.05 0.01 -0.04 7.75 7.79 1iylB1 LYS 181 H -0.63 0.20 0.20 -0.55 8.42 7.63 1iylB1 LYS 181 HA -0.07 0.13 0.43 -0.75 4.32 4.06 1iylB1 LYS 181 HB2 -0.25 -0.03 0.17 -0.04 1.87 1.72 1iylB1 LYS 181 HB3 -0.07 0.01 0.08 -0.04 1.79 1.77 1iylB1 LYS 181 HG2 -0.08 0.01 0.15 -0.04 1.46 1.50 1iylB1 LYS 181 HG3 -0.18 0.03 0.22 -0.04 1.46 1.49 1iylB1 LYS 181 HD2 -0.06 0.20 0.14 -0.04 1.69 1.93 1iylB1 LYS 181 HD3 -0.08 -0.04 0.09 -0.04 1.68 1.61 1iylB1 LYS 181 HE2 -0.03 -0.05 0.05 -0.04 2.99 2.92 1iylB1 LYS 181 HE3 -0.02 -0.02 0.05 -0.04 2.99 2.96 1iylB1 LYS 182 H 0.27 0.09 -0.14 -0.55 8.42 8.09 1iylB1 LYS 182 HA 0.08 0.15 0.56 -0.75 4.32 4.36 1iylB1 LYS 182 HB2 0.31 -0.01 0.02 -0.04 1.87 2.14 1iylB1 LYS 182 HB3 0.12 0.03 0.15 -0.04 1.79 2.05 1iylB1 LYS 182 HG2 0.10 0.05 0.01 -0.04 1.46 1.57 1iylB1 LYS 182 HG3 0.19 -0.06 0.02 -0.04 1.46 1.57 1iylB1 LYS 182 HD2 0.23 -0.01 0.01 -0.04 1.69 1.87 1iylB1 LYS 182 HD3 0.10 0.01 0.02 -0.04 1.68 1.76 1iylB1 LYS 182 HE2 0.12 0.01 0.00 -0.04 2.99 3.08 1iylB1 LYS 182 HE3 0.09 0.00 0.00 -0.04 2.99 3.04 1iylB1 LEU 183 H 0.10 0.42 -0.70 -0.55 8.37 7.65 1iylB1 LEU 183 HA 0.04 0.21 0.89 -0.75 4.35 4.73 1iylB1 LEU 183 HB2 0.05 -0.12 -0.08 -0.04 1.64 1.45 1iylB1 LEU 183 HB3 -0.02 0.06 -0.00 -0.04 1.64 1.63 1iylB1 LEU 183 HG -0.15 -0.06 0.10 -0.04 1.64 1.49 1iylB1 LEU 183 HD13 -0.03 0.01 -0.03 -0.04 0.93 0.84 1iylB1 LEU 183 HD23 -0.39 -0.01 0.01 -0.04 0.89 0.46 1iylB1 ARG 184 H 0.02 0.29 -0.15 -0.55 8.46 8.07 1iylB1 ARG 184 HA -0.01 0.02 0.59 -0.75 4.34 4.19 1iylB1 ARG 184 HB2 0.01 0.08 0.09 -0.04 1.90 2.03 1iylB1 ARG 184 HB3 -0.00 -0.09 0.14 -0.04 1.80 1.81 1iylB1 ARG 184 HG2 -0.01 0.05 0.13 -0.04 1.67 1.80 1iylB1 ARG 184 HG3 -0.01 0.01 0.13 -0.04 1.67 1.76 1iylB1 ARG 184 HD2 -0.02 -0.13 0.05 -0.04 3.22 3.08 1iylB1 ARG 184 HD3 -0.02 0.10 -0.12 -0.04 3.22 3.15 1iylB1 ASN 185 H -0.00 0.12 0.15 -0.55 8.53 8.25 1iylB1 ASN 185 HA 0.00 0.03 0.40 -0.75 4.76 4.43 1iylB1 ASN 185 HB2 0.01 0.37 0.39 -0.04 2.88 3.62 1iylB1 ASN 185 HB3 0.01 -0.02 0.10 -0.04 2.79 2.84 1iylB1 ASN 185 HD21 0.01 -0.01 -0.05 -0.04 7.03 6.93 1iylB1 ASN 185 HD22 0.01 0.03 -0.04 -0.04 7.74 7.70 1iylB1 LYS 186 H 0.00 0.30 -1.00 -0.55 8.42 7.17 1iylB1 LYS 186 HA 0.02 0.12 0.30 -0.75 4.32 4.00 1iylB1 LYS 186 HB2 -0.03 0.03 -0.00 -0.04 1.87 1.83 1iylB1 LYS 186 HB3 0.02 -0.02 0.08 -0.04 1.79 1.83 1iylB1 LYS 186 HG2 0.02 0.13 -0.21 -0.04 1.46 1.36 1iylB1 LYS 186 HG3 0.02 -0.01 0.01 -0.04 1.46 1.44 1iylB1 LYS 186 HD2 0.10 -0.01 -0.00 -0.04 1.69 1.74 1iylB1 LYS 186 HD3 0.09 -0.04 0.01 -0.04 1.68 1.69 1iylB1 LYS 186 HE2 0.04 0.06 -0.06 -0.04 2.99 2.99 1iylB1 LYS 186 HE3 0.04 -0.03 -0.04 -0.04 2.99 2.92 1iylB1 ARG 187 H -0.01 -0.06 -0.81 -0.55 8.46 7.04 1iylB1 ARG 187 HA -0.01 -0.07 0.25 -0.75 4.34 3.76 1iylB1 ARG 187 HB2 0.00 0.17 -0.27 -0.04 1.90 1.76 1iylB1 ARG 187 HB3 -0.00 -0.04 0.21 -0.04 1.80 1.93 1iylB1 ARG 187 HG2 -0.00 0.00 -0.00 -0.04 1.67 1.63 1iylB1 ARG 187 HG3 0.00 0.05 -0.03 -0.04 1.67 1.66 1iylB1 ARG 187 HD2 -0.01 -0.07 0.03 -0.04 3.22 3.13 1iylB1 ARG 187 HD3 -0.00 0.02 0.01 -0.04 3.22 3.21 1iylB1 LEU 188 H -0.04 0.05 -0.29 -0.55 8.37 7.54 1iylB1 LEU 188 HA -0.05 0.21 0.59 -0.75 4.35 4.35 1iylB1 LEU 188 HB2 -0.12 0.09 -0.05 -0.04 1.64 1.53 1iylB1 LEU 188 HB3 -0.09 -0.00 -0.00 -0.04 1.64 1.50 1iylB1 LEU 188 HG -0.10 -0.05 -0.28 -0.04 1.64 1.17 1iylB1 LEU 188 HD13 -0.18 -0.00 -0.02 -0.04 0.93 0.69 1iylB1 LEU 188 HD23 -0.27 0.01 -0.07 -0.04 0.89 0.52 1iylB1 ALA 189 H -0.04 0.03 -0.13 -0.55 8.40 7.71 1iylB1 ALA 189 HA -0.05 0.08 0.30 -0.75 4.34 3.92 1iylB1 ALA 189 HB3 -0.05 0.03 -0.01 -0.04 1.41 1.34 1iylB1 PRO 190 HA -0.07 0.06 0.44 -0.51 4.44 4.36 1iylB1 PRO 190 HB2 -0.01 0.10 -0.01 -0.04 2.28 2.31 1iylB1 PRO 190 HB3 -0.02 0.05 0.05 -0.04 2.02 2.06 1iylB1 PRO 190 HG2 -0.02 0.11 0.01 -0.04 2.03 2.09 1iylB1 PRO 190 HG3 -0.03 0.03 -0.01 -0.04 2.03 1.98 1iylB1 PRO 190 HD2 -0.02 0.42 -0.39 -0.04 3.68 3.65 1iylB1 PRO 190 HD3 -0.03 -0.05 -0.08 -0.04 3.65 3.45 1iylB1 VAL 191 H -0.00 0.27 -0.40 -0.55 8.24 7.56 1iylB1 VAL 191 HA 0.06 0.01 0.32 -0.75 4.13 3.77 1iylB1 VAL 191 HB 0.02 0.23 0.08 -0.04 2.12 2.41 1iylB1 VAL 191 HG13 0.17 -0.02 -0.05 -0.04 0.97 1.03 1iylB1 VAL 191 HG23 0.01 0.01 0.06 -0.04 0.95 0.99 1iylB1 LEU 192 H 0.02 0.31 -0.34 -0.55 8.37 7.82 1iylB1 LEU 192 HA 0.27 0.04 0.40 -0.75 4.35 4.30 1iylB1 LEU 192 HB2 -0.01 0.05 0.10 -0.04 1.64 1.73 1iylB1 LEU 192 HB3 -0.02 -0.01 -0.13 -0.04 1.64 1.44 1iylB1 LEU 192 HG 0.03 -0.01 -0.14 -0.04 1.64 1.49 1iylB1 LEU 192 HD13 -0.00 -0.01 -0.08 -0.04 0.93 0.80 1iylB1 LEU 192 HD23 0.24 -0.01 -0.19 -0.04 0.89 0.89 1iylB1 ILE 193 H -0.08 0.44 -0.14 -0.55 8.25 7.92 1iylB1 ILE 193 HA -0.22 0.06 0.45 -0.75 4.18 3.72 1iylB1 ILE 193 HB -0.18 0.06 0.14 -0.04 1.89 1.86 1iylB1 ILE 193 HG12 -0.38 -0.02 -0.06 -0.04 1.49 0.99 1iylB1 ILE 193 HG13 -0.20 0.05 -0.02 -0.04 1.21 0.99 1iylB1 ILE 193 HG23 -0.36 -0.00 -0.18 -0.04 0.93 0.35 1iylB1 ILE 193 HD13 -0.32 -0.01 -0.09 -0.04 0.88 0.42 1iylB1 LYS 194 H -0.09 0.67 0.01 -0.55 8.42 8.45 1iylB1 LYS 194 HA -0.16 0.02 0.35 -0.75 4.32 3.78 1iylB1 LYS 194 HB2 -0.03 0.13 0.10 -0.04 1.87 2.02 1iylB1 LYS 194 HB3 -0.00 0.02 0.05 -0.04 1.79 1.82 1iylB1 LYS 194 HG2 -0.01 -0.00 -0.08 -0.04 1.46 1.32 1iylB1 LYS 194 HG3 -0.03 -0.02 0.02 -0.04 1.46 1.39 1iylB1 LYS 194 HD2 0.02 -0.00 -0.06 -0.04 1.69 1.61 1iylB1 LYS 194 HD3 0.02 0.00 -0.04 -0.04 1.68 1.63 1iylB1 LYS 194 HE2 0.03 -0.01 -0.02 -0.04 2.99 2.95 1iylB1 LYS 194 HE3 -0.01 0.02 -0.02 -0.04 2.99 2.94 1iylB1 GLU 195 H -0.02 0.50 -0.26 -0.55 8.60 8.27 1iylB1 GLU 195 HA -0.18 0.01 0.39 -0.75 4.29 3.76 1iylB1 GLU 195 HB2 -0.17 -0.03 0.07 -0.04 2.09 1.93 1iylB1 GLU 195 HB3 -0.11 0.18 0.11 -0.04 1.99 2.13 1iylB1 GLU 195 HG2 -2.04 -0.03 -0.11 -0.04 2.34 0.12 1iylB1 GLU 195 HG3 -0.61 0.04 -0.56 -0.04 2.34 1.17 1iylB1 ILE 196 H -0.19 0.49 -0.25 -0.55 8.25 7.74 1iylB1 ILE 196 HA -0.25 -0.01 0.33 -0.75 4.18 3.49 1iylB1 ILE 196 HB -0.20 0.09 0.06 -0.04 1.89 1.80 1iylB1 ILE 196 HG12 -0.26 0.01 -0.23 -0.04 1.49 0.97 1iylB1 ILE 196 HG13 -0.37 -0.04 -0.23 -0.04 1.21 0.53 1iylB1 ILE 196 HG23 -0.27 0.03 -0.01 -0.04 0.93 0.63 1iylB1 ILE 196 HD13 -0.22 -0.00 -0.06 -0.04 0.88 0.55 1iylB1 THR 197 H -0.28 0.65 -0.28 -0.55 8.28 7.82 1iylB1 THR 197 HA -0.35 -0.02 0.32 -0.75 4.39 3.59 1iylB1 THR 197 HB -0.28 0.22 0.13 -0.04 4.32 4.34 1iylB1 THR 197 HG23 -0.31 -0.03 -0.12 -0.04 1.22 0.72 1iylB1 ARG 198 H -0.21 0.45 -0.22 -0.55 8.46 7.93 1iylB1 ARG 198 HA -0.17 -0.01 0.41 -0.75 4.34 3.81 1iylB1 ARG 198 HB2 -0.13 0.05 0.14 -0.04 1.90 1.92 1iylB1 ARG 198 HB3 -0.18 0.08 0.18 -0.04 1.80 1.84 1iylB1 ARG 198 HG2 -0.10 -0.03 -0.13 -0.04 1.67 1.36 1iylB1 ARG 198 HG3 -0.08 -0.02 0.01 -0.04 1.67 1.54 1iylB1 ARG 198 HD2 -0.06 -0.02 -0.03 -0.04 3.22 3.06 1iylB1 ARG 198 HD3 -0.08 -0.00 -0.01 -0.04 3.22 3.09 1iylB1 ARG 199 H -0.18 0.45 -0.06 -0.55 8.46 8.11 1iylB1 ARG 199 HA -0.04 -0.04 0.30 -0.75 4.34 3.81 1iylB1 ARG 199 HB2 -0.07 0.15 0.07 -0.04 1.90 2.00 1iylB1 ARG 199 HB3 0.19 -0.04 -0.01 -0.04 1.80 1.90 1iylB1 ARG 199 HG2 -0.11 -0.07 0.03 -0.04 1.67 1.47 1iylB1 ARG 199 HG3 -0.21 0.02 0.06 -0.04 1.67 1.50 1iylB1 ARG 199 HD2 -0.32 -0.05 -0.09 -0.04 3.22 2.72 1iylB1 ARG 199 HD3 -0.07 0.04 0.02 -0.04 3.22 3.17 1iylB1 VAL 200 H -0.22 0.35 -0.66 -0.55 8.24 7.16 1iylB1 VAL 200 HA 0.02 0.02 0.47 -0.75 4.13 3.88 1iylB1 VAL 200 HB -0.36 0.19 0.15 -0.04 2.12 2.06 1iylB1 VAL 200 HG13 -0.35 0.01 -0.18 -0.04 0.97 0.42 1iylB1 VAL 200 HG23 -0.77 0.05 -0.10 -0.04 0.95 0.09 1iylB1 ASN 201 H -0.36 0.64 0.15 -0.55 8.53 8.42 1iylB1 ASN 201 HA -0.91 0.10 0.39 -0.75 4.76 3.58 1iylB1 ASN 201 HB2 -0.43 0.09 0.16 -0.04 2.88 2.66 1iylB1 ASN 201 HB3 -1.16 -0.11 0.01 -0.04 2.79 1.49 1iylB1 ASN 201 HD21 -0.47 -0.16 0.09 -0.04 7.03 6.46 1iylB1 ASN 201 HD22 -1.05 0.57 0.18 -0.04 7.74 7.41 1iylB1 LYS 202 H -0.15 0.56 -0.34 -0.55 8.42 7.94 1iylB1 LYS 202 HA -0.05 -0.03 0.34 -0.75 4.32 3.83 1iylB1 LYS 202 HB2 -0.03 0.20 -0.01 -0.04 1.87 1.99 1iylB1 LYS 202 HB3 -0.04 -0.06 0.04 -0.04 1.79 1.68 1iylB1 LYS 202 HG2 -0.07 0.05 -0.06 -0.04 1.46 1.34 1iylB1 LYS 202 HG3 -0.06 -0.06 -0.05 -0.04 1.46 1.25 1iylB1 LYS 202 HD2 -0.03 -0.03 0.03 -0.04 1.69 1.61 1iylB1 LYS 202 HD3 -0.02 0.02 0.06 -0.04 1.68 1.69 1iylB1 LYS 202 HE2 -0.03 0.01 -0.04 -0.04 2.99 2.90 1iylB1 LYS 202 HE3 -0.03 -0.03 -0.02 -0.04 2.99 2.86 1iylB1 GLN 203 H -0.06 0.45 -0.97 -0.55 8.47 7.34 1iylB1 GLN 203 HA 0.00 0.11 0.82 -0.75 4.36 4.53 1iylB1 GLN 203 HB2 0.21 0.10 0.12 -0.04 2.15 2.54 1iylB1 GLN 203 HB3 0.04 -0.09 0.15 -0.04 2.02 2.08 1iylB1 GLN 203 HG2 0.06 0.01 -0.39 -0.04 2.40 2.04 1iylB1 GLN 203 HG3 0.03 -0.04 -0.03 -0.04 2.39 2.30 1iylB1 GLN 203 HE21 -0.23 -0.07 -0.02 -0.04 6.97 6.61 1iylB1 GLN 203 HE22 -0.38 -0.02 -0.05 -0.04 7.69 7.20 1iylB1 ASN 204 H -0.02 0.63 -0.02 -0.55 8.53 8.58 1iylB1 ASN 204 HA 0.32 0.02 0.31 -0.75 4.76 4.66 1iylB1 ASN 204 HB2 0.14 -0.04 -0.16 -0.04 2.88 2.77 1iylB1 ASN 204 HB3 0.13 0.12 0.02 -0.04 2.79 3.02 1iylB1 ASN 204 HD21 0.14 -0.05 0.05 -0.04 7.03 7.13 1iylB1 ASN 204 HD22 0.12 0.01 0.04 -0.04 7.74 7.87 1iylB1 ILE 205 H -0.24 0.21 -0.40 -0.55 8.25 7.28 1iylB1 ILE 205 HA 0.05 0.16 0.83 -0.75 4.18 4.47 1iylB1 ILE 205 HB -0.14 0.01 -0.11 -0.04 1.89 1.61 1iylB1 ILE 205 HG12 0.08 0.02 -0.15 -0.04 1.49 1.40 1iylB1 ILE 205 HG13 0.08 0.26 -0.20 -0.04 1.21 1.31 1iylB1 ILE 205 HG23 -0.05 0.00 -0.08 -0.04 0.93 0.76 1iylB1 ILE 205 HD13 0.23 -0.03 -0.12 -0.04 0.88 0.92 1iylB1 TRP 206 H 0.27 0.22 0.13 -0.55 7.97 8.04 1iylB1 TRP 206 HA 0.09 0.20 0.90 -0.75 4.62 5.05 1iylB1 TRP 206 HB2 0.09 0.03 0.05 -0.04 3.23 3.36 1iylB1 TRP 206 HB3 0.10 -0.02 0.16 -0.04 3.23 3.43 1iylB1 TRP 206 HD1 0.05 0.18 -0.18 -0.04 7.22 7.23 1iylB1 TRP 206 HE1 0.04 -0.01 -0.11 -0.04 10.20 10.07 1iylB1 TRP 206 HE3 0.09 -0.01 -0.00 -0.04 7.59 7.63 1iylB1 TRP 206 HZ2 0.03 0.00 -0.04 -0.04 7.44 7.39 1iylB1 TRP 206 HZ3 0.05 -0.03 -0.03 -0.04 7.13 7.09 1iylB1 TRP 206 HH2 0.03 -0.02 -0.04 -0.04 7.19 7.11 1iylB1 GLN 207 H 0.11 0.20 0.01 -0.55 8.47 8.24 1iylB1 GLN 207 HA 0.25 0.41 0.78 -0.75 4.36 5.04 1iylB1 GLN 207 HB2 0.19 -0.00 -0.04 -0.04 2.15 2.26 1iylB1 GLN 207 HB3 0.19 -0.09 -0.06 -0.04 2.02 2.02 1iylB1 GLN 207 HG2 0.11 -0.11 -0.06 -0.04 2.40 2.30 1iylB1 GLN 207 HG3 0.23 0.29 0.04 -0.04 2.39 2.91 1iylB1 GLN 207 HE21 0.28 -0.02 -0.08 -0.04 6.97 7.12 1iylB1 GLN 207 HE22 0.19 0.00 -0.10 -0.04 7.69 7.74 1iylB1 ALA 208 H 0.15 0.21 0.17 -0.55 8.40 8.38 1iylB1 ALA 208 HA -0.01 0.10 0.60 -0.75 4.34 4.28 1iylB1 ALA 208 HB3 -0.07 0.03 -0.14 -0.04 1.41 1.19 1iylB1 LEU 209 H -0.05 0.38 0.24 -0.55 8.37 8.39 1iylB1 LEU 209 HA 0.06 0.32 0.84 -0.75 4.35 4.82 1iylB1 LEU 209 HB2 -0.01 -0.07 -0.07 -0.04 1.64 1.45 1iylB1 LEU 209 HB3 -0.18 -0.01 -0.03 -0.04 1.64 1.38 1iylB1 LEU 209 HG -0.13 0.11 0.13 -0.04 1.64 1.71 1iylB1 LEU 209 HD13 -0.04 -0.02 -0.04 -0.04 0.93 0.79 1iylB1 LEU 209 HD23 -0.36 -0.01 -0.11 -0.04 0.89 0.37 1iylB1 TYR 210 H 0.21 0.64 0.33 -0.55 8.29 8.92 1iylB1 TYR 210 HA -0.08 0.14 0.97 -0.75 4.56 4.84 1iylB1 TYR 210 HB2 -0.07 -0.06 -0.07 -0.04 3.06 2.83 1iylB1 TYR 210 HB3 0.02 0.11 0.10 -0.04 2.98 3.16 1iylB1 TYR 210 HD2 -0.05 0.01 -0.09 -0.04 7.15 6.97 1iylB1 TYR 210 HE2 -0.14 -0.05 -0.14 -0.04 6.85 6.47 1iylB1 THR 211 H -0.43 0.21 0.15 -0.55 8.28 7.67 1iylB1 THR 211 HA -0.38 0.24 0.81 -0.75 4.39 4.31 1iylB1 THR 211 HB -0.72 -0.08 -0.00 -0.04 4.32 3.48 1iylB1 THR 211 HG23 -0.36 0.02 0.08 -0.04 1.22 0.92 1iylB1 GLY 212 H -0.10 0.64 0.31 -0.55 8.43 8.73 1iylB1 GLY 212 HA2 -0.17 0.09 0.55 -0.51 4.01 3.96 1iylB1 GLY 212 HA3 -0.22 -0.02 0.35 -0.51 4.01 3.61 1iylB1 GLY 213 H 0.07 0.08 0.15 -0.55 8.43 8.18 1iylB1 GLY 213 HA2 0.12 0.15 0.54 -0.51 4.01 4.31 1iylB1 GLY 213 HA3 0.09 -0.01 0.38 -0.51 4.01 3.96 1iylB1 SER 214 H 0.13 0.15 0.14 -0.55 8.46 8.33 1iylB1 SER 214 HA 0.33 0.23 0.61 -0.75 4.49 4.90 1iylB1 SER 214 HB2 0.09 0.07 0.11 -0.04 3.95 4.18 1iylB1 SER 214 HB3 0.11 0.01 0.01 -0.04 3.93 4.03 1iylB1 ILE 215 H 0.08 -0.06 -0.29 -0.55 8.25 7.43 1iylB1 ILE 215 HA 0.05 0.08 0.34 -0.75 4.18 3.89 1iylB1 ILE 215 HB 0.01 -0.05 -0.01 -0.04 1.89 1.80 1iylB1 ILE 215 HG12 0.03 0.01 0.02 -0.04 1.49 1.51 1iylB1 ILE 215 HG13 0.04 0.05 0.02 -0.04 1.21 1.28 1iylB1 ILE 215 HG23 0.01 0.00 -0.11 -0.04 0.93 0.79 1iylB1 ILE 215 HD13 0.06 -0.05 0.06 -0.04 0.88 0.91 1iylB1 LEU 216 H -0.04 0.01 -0.32 -0.55 8.37 7.47 1iylB1 LEU 216 HA -0.05 0.01 0.30 -0.75 4.35 3.85 1iylB1 LEU 216 HB2 -0.66 0.06 -0.21 -0.04 1.64 0.80 1iylB1 LEU 216 HB3 -0.24 0.06 -0.01 -0.04 1.64 1.41 1iylB1 LEU 216 HG -0.59 0.02 -0.08 -0.04 1.64 0.95 1iylB1 LEU 216 HD13 -0.15 -0.03 -0.08 -0.04 0.93 0.63 1iylB1 LEU 216 HD23 -0.31 -0.05 -0.09 -0.04 0.89 0.39 1iylB1 PRO 217 HA 0.09 0.05 0.56 -0.51 4.44 4.62 1iylB1 PRO 217 HB2 0.05 0.03 0.02 -0.04 2.28 2.33 1iylB1 PRO 217 HB3 0.04 0.00 0.10 -0.04 2.02 2.13 1iylB1 PRO 217 HG2 0.07 0.05 0.12 -0.04 2.03 2.23 1iylB1 PRO 217 HG3 0.04 -0.00 0.08 -0.04 2.03 2.10 1iylB1 PRO 217 HD2 -0.01 0.03 0.17 -0.04 3.68 3.83 1iylB1 PRO 217 HD3 0.01 0.11 0.16 -0.04 3.65 3.89 1iylB1 THR 218 H 0.09 0.08 0.15 -0.55 8.28 8.05 1iylB1 THR 218 HA 0.05 0.04 0.42 -0.75 4.39 4.15 1iylB1 THR 218 HB 0.01 0.04 0.04 -0.04 4.32 4.38 1iylB1 THR 218 HG23 0.02 -0.03 0.01 -0.04 1.22 1.18 1iylB1 PRO 219 HA -0.73 0.10 0.57 -0.51 4.44 3.87 1iylB1 PRO 219 HB2 -0.37 -0.01 -0.02 -0.04 2.28 1.84 1iylB1 PRO 219 HB3 -0.46 0.05 -0.01 -0.04 2.02 1.56 1iylB1 PRO 219 HG2 -0.07 0.00 -0.04 -0.04 2.03 1.88 1iylB1 PRO 219 HG3 -0.00 0.01 0.01 -0.04 2.03 2.00 1iylB1 PRO 219 HD2 0.02 0.01 0.19 -0.04 3.68 3.87 1iylB1 PRO 219 HD3 0.13 0.27 0.03 -0.04 3.65 4.04 1iylB1 LEU 220 H -0.32 0.33 0.17 -0.55 8.37 7.99 1iylB1 LEU 220 HA -0.05 0.08 0.39 -0.75 4.35 4.01 1iylB1 LEU 220 HB2 -0.05 -0.03 -0.03 -0.04 1.64 1.49 1iylB1 LEU 220 HB3 -0.06 -0.22 0.14 -0.04 1.64 1.46 1iylB1 LEU 220 HG -0.03 -0.02 -0.08 -0.04 1.64 1.48 1iylB1 LEU 220 HD13 0.03 0.01 -0.04 -0.04 0.93 0.89 1iylB1 LEU 220 HD23 -0.03 -0.03 -0.09 -0.04 0.89 0.70 1iylB1 THR 221 H -0.08 0.03 0.11 -0.55 8.28 7.80 1iylB1 THR 221 HA -0.04 0.32 0.70 -0.75 4.39 4.60 1iylB1 THR 221 HB -0.06 -0.09 -0.13 -0.04 4.32 4.00 1iylB1 THR 221 HG23 -0.20 -0.04 -0.19 -0.04 1.22 0.74 1iylB1 THR 222 H -0.00 0.19 0.10 -0.55 8.28 8.01 1iylB1 THR 222 HA 0.09 0.34 1.18 -0.75 4.39 5.25 1iylB1 THR 222 HB 0.02 -0.05 0.05 -0.04 4.32 4.30 1iylB1 THR 222 HG23 0.13 -0.00 -0.10 -0.04 1.22 1.21 1iylB1 CYS 223 H 0.19 0.56 0.37 -0.55 8.50 9.07 1iylB1 CYS 223 HA 0.10 0.24 0.83 -0.75 4.58 4.99 1iylB1 CYS 223 HB2 0.17 0.01 -0.01 -0.04 2.97 3.10 1iylB1 CYS 223 HB3 0.09 -0.17 0.12 -0.04 2.97 2.97 1iylB1 ARG 224 H 0.06 -0.02 0.23 -0.55 8.46 8.18 1iylB1 ARG 224 HA 0.05 0.17 0.73 -0.75 4.34 4.53 1iylB1 ARG 224 HB2 0.15 0.04 -0.31 -0.04 1.90 1.74 1iylB1 ARG 224 HB3 0.01 -0.07 -0.08 -0.04 1.80 1.62 1iylB1 ARG 224 HG2 -0.25 -0.02 0.02 -0.04 1.67 1.37 1iylB1 ARG 224 HG3 -1.12 0.14 0.06 -0.04 1.67 0.72 1iylB1 ARG 224 HD2 0.12 -0.02 -0.10 -0.04 3.22 3.18 1iylB1 ARG 224 HD3 -0.04 -0.15 -0.06 -0.04 3.22 2.93 1iylB1 TYR 225 H 0.22 0.51 0.07 -0.55 8.29 8.53 1iylB1 TYR 225 HA -0.12 0.09 0.48 -0.75 4.56 4.25 1iylB1 TYR 225 HB2 -0.13 -0.03 0.07 -0.04 3.06 2.93 1iylB1 TYR 225 HB3 -0.38 0.03 -0.05 -0.04 2.98 2.53 1iylB1 TYR 225 HD2 0.05 0.10 -0.23 -0.04 7.15 7.02 1iylB1 TYR 225 HE2 0.09 0.09 -0.19 -0.04 6.85 6.80 1iylB1 GLN 226 H -0.15 0.40 0.30 -0.55 8.47 8.48 1iylB1 GLN 226 HA -0.05 0.15 0.82 -0.75 4.36 4.53 1iylB1 GLN 226 HB2 0.06 -0.03 -0.10 -0.04 2.15 2.04 1iylB1 GLN 226 HB3 0.27 0.03 -0.20 -0.04 2.02 2.08 1iylB1 GLN 226 HG2 -0.03 0.05 -0.44 -0.04 2.40 1.94 1iylB1 GLN 226 HG3 -0.09 -0.05 -0.36 -0.04 2.39 1.84 1iylB1 GLN 226 HE21 0.01 -0.05 -0.06 -0.04 6.97 6.83 1iylB1 GLN 226 HE22 -0.01 -0.03 -0.30 -0.04 7.69 7.31 1iylB1 HIS 227 H 0.01 0.41 0.10 -0.55 8.41 8.39 1iylB1 HIS 227 HA -0.01 0.41 0.99 -0.75 4.63 5.27 1iylB1 HIS 227 HB2 0.02 0.03 0.05 -0.04 3.26 3.33 1iylB1 HIS 227 HB3 0.06 -0.04 0.07 -0.04 3.20 3.25 1iylB1 HIS 227 HD2 0.07 0.27 -0.09 -0.04 6.97 7.17 1iylB1 HIS 227 HE1 0.29 -0.01 -0.08 -0.04 7.75 7.90 1iylB1 ARG 228 H -0.11 0.19 0.16 -0.55 8.46 8.15 1iylB1 ARG 228 HA -0.38 0.25 0.82 -0.75 4.34 4.28 1iylB1 ARG 228 HB2 -1.58 -0.09 -0.34 -0.04 1.90 -0.15 1iylB1 ARG 228 HB3 -0.54 -0.17 0.12 -0.04 1.80 1.17 1iylB1 ARG 228 HG2 -0.77 0.38 -0.03 -0.04 1.67 1.20 1iylB1 ARG 228 HG3 -0.93 -0.14 -0.12 -0.04 1.67 0.44 1iylB1 ARG 228 HD2 -0.31 -0.11 -0.22 -0.04 3.22 2.54 1iylB1 ARG 228 HD3 -0.28 0.01 0.07 -0.04 3.22 2.98 1iylB1 PRO 229 HA -0.17 -0.05 0.49 -0.51 4.44 4.20 1iylB1 PRO 229 HB2 -1.02 0.13 0.05 -0.04 2.28 1.40 1iylB1 PRO 229 HB3 -0.09 -0.15 0.08 -0.04 2.02 1.82 1iylB1 PRO 229 HG2 -0.61 0.08 0.03 -0.04 2.03 1.49 1iylB1 PRO 229 HG3 -0.21 -0.02 0.07 -0.04 2.03 1.83 1iylB1 PRO 229 HD2 -0.69 0.28 0.14 -0.04 3.68 3.37 1iylB1 PRO 229 HD3 -0.24 0.05 -0.08 -0.04 3.65 3.34 1iylB1 ILE 230 H -0.08 -0.00 0.13 -0.55 8.25 7.75 1iylB1 ILE 230 HA -0.05 0.37 0.81 -0.75 4.18 4.55 1iylB1 ILE 230 HB -0.07 -0.19 -0.29 -0.04 1.89 1.29 1iylB1 ILE 230 HG12 -0.11 0.05 -0.34 -0.04 1.49 1.05 1iylB1 ILE 230 HG13 -0.08 -0.11 -0.26 -0.04 1.21 0.72 1iylB1 ILE 230 HG23 -0.05 0.02 -0.12 -0.04 0.93 0.73 1iylB1 ILE 230 HD13 -0.13 0.07 -0.03 -0.04 0.88 0.74 1iylB1 ASN 231 H -0.03 0.12 0.13 -0.55 8.53 8.21 1iylB1 ASN 231 HA 0.06 0.25 0.79 -0.75 4.76 5.11 1iylB1 ASN 231 HB2 -0.02 0.19 0.05 -0.04 2.88 3.06 1iylB1 ASN 231 HB3 -0.05 -0.01 0.29 -0.04 2.79 2.97 1iylB1 ASN 231 HD21 -0.01 -0.01 0.05 -0.04 7.03 7.02 1iylB1 ASN 231 HD22 -0.03 0.12 0.05 -0.04 7.74 7.83 1iylB1 TRP 232 H 0.25 0.34 -0.18 -0.55 7.97 7.84 1iylB1 TRP 232 HA -0.03 0.04 0.36 -0.75 4.62 4.24 1iylB1 TRP 232 HB2 0.14 0.11 -0.00 -0.04 3.23 3.43 1iylB1 TRP 232 HB3 0.09 -0.03 -0.04 -0.04 3.23 3.21 1iylB1 TRP 232 HD1 0.02 0.02 -0.03 -0.04 7.22 7.18 1iylB1 TRP 232 HE1 0.07 0.11 -0.11 -0.04 10.20 10.23 1iylB1 TRP 232 HE3 0.02 -0.03 -0.45 -0.04 7.59 7.08 1iylB1 TRP 232 HZ2 -0.20 0.15 -0.24 -0.04 7.44 7.11 1iylB1 TRP 232 HZ3 -0.11 -0.06 -0.05 -0.04 7.13 6.86 1iylB1 TRP 232 HH2 -0.67 -0.05 -0.11 -0.04 7.19 6.33 1iylB1 SER 233 H 0.34 0.11 -0.40 -0.55 8.46 7.96 1iylB1 SER 233 HA 0.42 0.04 0.31 -0.75 4.49 4.50 1iylB1 SER 233 HB2 0.14 0.02 0.02 -0.04 3.95 4.09 1iylB1 SER 233 HB3 0.18 0.00 0.04 -0.04 3.93 4.11 1iylB1 LYS 234 H 0.01 0.79 -0.18 -0.55 8.42 8.49 1iylB1 LYS 234 HA 0.04 0.05 0.72 -0.75 4.32 4.37 1iylB1 LYS 234 HB2 -0.07 -0.02 0.15 -0.04 1.87 1.89 1iylB1 LYS 234 HB3 -0.11 0.07 0.17 -0.04 1.79 1.88 1iylB1 LYS 234 HG2 -0.24 0.00 -0.02 -0.04 1.46 1.16 1iylB1 LYS 234 HG3 -0.35 -0.05 0.12 -0.04 1.46 1.14 1iylB1 LYS 234 HD2 -0.32 0.02 0.05 -0.04 1.69 1.39 1iylB1 LYS 234 HD3 -0.26 0.02 0.04 -0.04 1.68 1.44 1iylB1 LYS 234 HE2 -0.49 0.02 -0.01 -0.04 2.99 2.46 1iylB1 LYS 234 HE3 -2.41 -0.05 0.05 -0.04 2.99 0.54 1iylB1 LEU 235 H -0.15 0.31 0.05 -0.55 8.37 8.03 1iylB1 LEU 235 HA -0.07 0.03 0.37 -0.75 4.35 3.93 1iylB1 LEU 235 HB2 -0.35 0.12 0.05 -0.04 1.64 1.42 1iylB1 LEU 235 HB3 0.11 -0.12 0.19 -0.04 1.64 1.79 1iylB1 LEU 235 HG -0.12 -0.06 -0.05 -0.04 1.64 1.37 1iylB1 LEU 235 HD13 -0.02 0.00 0.07 -0.04 0.93 0.94 1iylB1 LEU 235 HD23 -0.13 0.09 -0.03 -0.04 0.89 0.78 1iylB1 HIS 236 H -0.21 0.03 -1.27 -0.55 8.41 6.41 1iylB1 HIS 236 HA -0.52 0.36 0.57 -0.75 4.63 4.29 1iylB1 HIS 236 HB2 -1.28 0.08 -0.06 -0.04 3.26 1.96 1iylB1 HIS 236 HB3 -0.32 0.09 0.08 -0.04 3.20 3.01 1iylB1 HIS 236 HD2 -0.25 0.12 -0.03 -0.04 6.97 6.76 1iylB1 HIS 236 HE1 0.14 -0.07 -0.03 -0.04 7.75 7.76 1iylB1 ASP 237 H -0.11 0.23 0.10 -0.55 8.40 8.08 1iylB1 ASP 237 HA -0.28 0.07 0.44 -0.75 4.63 4.10 1iylB1 ASP 237 HB2 -0.01 -0.07 0.21 -0.04 2.71 2.79 1iylB1 ASP 237 HB3 -0.11 -0.01 0.09 -0.04 2.70 2.64 1iylB1 VAL 238 H -0.02 0.21 -0.06 -0.55 8.24 7.82 1iylB1 VAL 238 HA -0.05 0.02 0.22 -0.75 4.13 3.57 1iylB1 VAL 238 HB 0.07 0.01 -0.02 -0.04 2.12 2.13 1iylB1 VAL 238 HG13 0.04 0.01 0.03 -0.04 0.97 1.00 1iylB1 VAL 238 HG23 0.03 -0.06 -0.18 -0.04 0.95 0.70 1iylB1 GLY 239 H -0.10 0.30 -1.26 -0.55 8.43 6.82 1iylB1 GLY 239 HA2 -0.13 0.04 0.26 -0.51 4.01 3.67 1iylB1 GLY 239 HA3 -0.07 0.09 0.70 -0.51 4.01 4.23 1iylB1 PHE 240 H 0.07 -0.01 -0.41 -0.55 8.34 7.44 1iylB1 PHE 240 HA -0.20 0.04 0.36 -0.75 4.62 4.06 1iylB1 PHE 240 HB2 -0.07 -0.04 -0.01 -0.04 3.15 2.99 1iylB1 PHE 240 HB3 -0.21 0.10 0.23 -0.04 3.06 3.15 1iylB1 PHE 240 HD2 -0.26 -0.01 0.01 -0.04 7.28 6.97 1iylB1 PHE 240 HE2 -0.41 -0.05 -0.04 -0.04 7.38 6.84 1iylB1 PHE 240 HZ -1.60 -0.03 -0.06 -0.04 7.32 5.60 1iylB1 SER 241 H -0.26 0.15 0.10 -0.55 8.46 7.91 1iylB1 SER 241 HA -0.40 0.01 0.49 -0.75 4.49 3.83 1iylB1 SER 241 HB2 -0.16 0.06 0.01 -0.04 3.95 3.82 1iylB1 SER 241 HB3 -0.40 -0.07 0.08 -0.04 3.93 3.51 1iylB1 HIS 242 H 0.47 0.14 0.22 -0.55 8.41 8.71 1iylB1 HIS 242 HA 0.06 0.09 0.32 -0.75 4.63 4.34 1iylB1 HIS 242 HB2 0.02 -0.05 -0.13 -0.04 3.26 3.07 1iylB1 HIS 242 HB3 0.04 -0.06 0.06 -0.04 3.20 3.20 1iylB1 HIS 242 HD2 0.00 -0.07 0.04 -0.04 6.97 6.89 1iylB1 HIS 242 HE1 -0.14 -0.13 0.08 -0.04 7.75 7.51 1iylB1 LEU 243 H 0.24 0.11 0.04 -0.55 8.37 8.22 1iylB1 LEU 243 HA 0.38 0.17 0.60 -0.75 4.35 4.74 1iylB1 LEU 243 HB2 0.10 -0.03 -0.00 -0.04 1.64 1.66 1iylB1 LEU 243 HB3 0.23 -0.03 0.14 -0.04 1.64 1.93 1iylB1 LEU 243 HG 0.09 0.13 -0.32 -0.04 1.64 1.49 1iylB1 LEU 243 HD13 0.03 -0.00 -0.25 -0.04 0.93 0.67 1iylB1 LEU 243 HD23 0.14 -0.02 -0.02 -0.04 0.89 0.95 1iylB1 PRO 244 HA 0.03 0.04 0.32 -0.51 4.44 4.32 1iylB1 PRO 244 HB2 -0.01 0.02 -0.01 -0.04 2.28 2.24 1iylB1 PRO 244 HB3 0.01 0.02 0.04 -0.04 2.02 2.04 1iylB1 PRO 244 HG2 0.06 0.00 0.02 -0.04 2.03 2.07 1iylB1 PRO 244 HG3 0.06 0.02 -0.02 -0.04 2.03 2.04 1iylB1 PRO 244 HD2 0.13 -0.02 0.14 -0.04 3.68 3.88 1iylB1 PRO 244 HD3 0.25 0.71 0.22 -0.04 3.65 4.78 1iylB1 PRO 245 HA 0.01 0.03 0.43 -0.51 4.44 4.41 1iylB1 PRO 245 HB2 -0.00 0.02 -0.00 -0.04 2.28 2.25 1iylB1 PRO 245 HB3 0.00 -0.04 0.13 -0.04 2.02 2.07 1iylB1 PRO 245 HG2 0.00 0.02 0.07 -0.04 2.03 2.08 1iylB1 PRO 245 HG3 0.02 0.05 0.09 -0.04 2.03 2.15 1iylB1 PRO 245 HD2 -0.00 0.08 0.16 -0.04 3.68 3.88 1iylB1 PRO 245 HD3 0.02 0.15 0.14 -0.04 3.65 3.92 1iylB1 ASN 246 H -0.01 0.06 0.14 -0.55 8.53 8.18 1iylB1 ASN 246 HA -0.02 -0.04 0.34 -0.75 4.76 4.29 1iylB1 ASN 246 HB2 -0.03 -0.03 0.15 -0.04 2.88 2.93 1iylB1 ASN 246 HB3 -0.02 -0.05 -0.00 -0.04 2.79 2.68 1iylB1 ASN 246 HD21 -0.04 -0.02 0.00 -0.04 7.03 6.94 1iylB1 ASN 246 HD22 -0.04 -0.08 0.13 -0.04 7.74 7.71 1iylB1 GLN 247 H -0.03 0.20 -0.00 -0.55 8.47 8.09 1iylB1 GLN 247 HA -0.08 0.03 0.44 -0.75 4.36 4.00 1iylB1 GLN 247 HB2 -0.07 0.36 -0.31 -0.04 2.15 2.09 1iylB1 GLN 247 HB3 -0.16 -0.17 -0.12 -0.04 2.02 1.54 1iylB1 GLN 247 HG2 -0.08 0.57 0.06 -0.04 2.40 2.91 1iylB1 GLN 247 HG3 -0.10 0.01 -0.15 -0.04 2.39 2.11 1iylB1 GLN 247 HE21 -0.20 -0.02 -0.05 -0.04 6.97 6.66 1iylB1 GLN 247 HE22 -0.15 0.04 -0.03 -0.04 7.69 7.52 1iylB1 THR 248 H -0.12 0.19 0.11 -0.55 8.28 7.91 1iylB1 THR 248 HA -0.03 0.26 0.99 -0.75 4.39 4.85 1iylB1 THR 248 HB -0.03 0.00 0.06 -0.04 4.32 4.31 1iylB1 THR 248 HG23 -0.03 0.04 -0.17 -0.04 1.22 1.02 1iylB1 LYS 249 H 0.01 0.27 0.11 -0.55 8.42 8.25 1iylB1 LYS 249 HA -0.12 0.10 0.31 -0.75 4.32 3.86 1iylB1 LYS 249 HB2 0.19 0.09 0.13 -0.04 1.87 2.24 1iylB1 LYS 249 HB3 0.08 -0.06 0.11 -0.04 1.79 1.88 1iylB1 LYS 249 HG2 0.22 -0.04 -0.19 -0.04 1.46 1.42 1iylB1 LYS 249 HG3 0.42 0.07 0.01 -0.04 1.46 1.92 1iylB1 LYS 249 HD2 0.10 -0.02 -0.10 -0.04 1.69 1.63 1iylB1 LYS 249 HD3 0.17 0.03 -0.03 -0.04 1.68 1.81 1iylB1 LYS 249 HE2 0.16 0.05 0.01 -0.04 2.99 3.17 1iylB1 LYS 249 HE3 0.11 -0.06 0.02 -0.04 2.99 3.02 1iylB1 SER 250 H -0.03 0.05 -0.34 -0.55 8.46 7.60 1iylB1 SER 250 HA -0.03 0.08 0.36 -0.75 4.49 4.15 1iylB1 SER 250 HB2 -0.01 -0.01 0.05 -0.04 3.95 3.95 1iylB1 SER 250 HB3 -0.04 -0.01 -0.00 -0.04 3.93 3.83 1iylB1 SER 251 H -0.13 0.25 -0.09 -0.55 8.46 7.94 1iylB1 SER 251 HA -0.13 0.08 0.43 -0.75 4.49 4.12 1iylB1 SER 251 HB2 -0.15 0.07 0.03 -0.04 3.95 3.85 1iylB1 SER 251 HB3 -0.11 -0.05 0.11 -0.04 3.93 3.85 1iylB1 MET 252 H -0.39 0.37 -0.13 -0.55 8.47 7.76 1iylB1 MET 252 HA -0.55 0.09 0.39 -0.75 4.52 3.69 1iylB1 MET 252 HB2 -1.45 0.02 0.08 -0.04 2.15 0.76 1iylB1 MET 252 HB3 -1.60 0.03 -0.04 -0.04 2.03 0.38 1iylB1 MET 252 HG2 -0.51 -0.09 -0.17 -0.04 2.63 1.82 1iylB1 MET 252 HG3 -0.85 0.05 -0.11 -0.04 2.56 1.61 1iylB1 MET 252 HE3 -0.11 0.03 -0.03 -0.04 2.10 1.95 1iylB1 VAL 253 H -0.43 0.49 -0.05 -0.55 8.24 7.69 1iylB1 VAL 253 HA -0.00 -0.08 0.25 -0.75 4.13 3.54 1iylB1 VAL 253 HB -0.04 0.16 0.05 -0.04 2.12 2.25 1iylB1 VAL 253 HG13 0.06 -0.01 -0.10 -0.04 0.97 0.88 1iylB1 VAL 253 HG23 0.19 0.00 0.03 -0.04 0.95 1.13 1iylB1 ALA 254 H -0.17 0.23 -0.75 -0.55 8.40 7.17 1iylB1 ALA 254 HA -0.07 0.02 0.53 -0.75 4.34 4.07 1iylB1 ALA 254 HB3 -0.10 0.03 0.11 -0.04 1.41 1.41 1iylB1 SER 255 H -0.27 0.59 0.02 -0.55 8.46 8.25 1iylB1 SER 255 HA -0.19 0.03 0.58 -0.75 4.49 4.16 1iylB1 SER 255 HB2 -0.42 -0.04 0.04 -0.04 3.95 3.49 1iylB1 SER 255 HB3 -0.32 -0.07 0.14 -0.04 3.93 3.64 1iylB1 TYR 256 H -0.25 0.26 -0.06 -0.55 8.29 7.69 1iylB1 TYR 256 HA -0.07 0.17 0.49 -0.75 4.56 4.41 1iylB1 TYR 256 HB2 -0.02 -0.13 -0.08 -0.04 3.06 2.79 1iylB1 TYR 256 HB3 -0.00 0.10 -0.05 -0.04 2.98 2.98 1iylB1 TYR 256 HD2 -0.09 0.02 -0.06 -0.04 7.15 6.98 1iylB1 TYR 256 HE2 0.01 0.01 -0.07 -0.04 6.85 6.76 1iylB1 THR 257 H -0.02 0.07 -0.66 -0.55 8.28 7.12 1iylB1 THR 257 HA 0.02 -0.01 0.34 -0.75 4.39 3.99 1iylB1 THR 257 HB -0.02 0.00 -0.05 -0.04 4.32 4.21 1iylB1 THR 257 HG23 -0.01 -0.02 0.08 -0.04 1.22 1.23 1iylB1 LEU 258 H -0.01 0.20 0.27 -0.55 8.37 8.28 1iylB1 LEU 258 HA -0.03 0.14 0.78 -0.75 4.35 4.49 1iylB1 LEU 258 HB2 -0.04 -0.02 0.03 -0.04 1.64 1.56 1iylB1 LEU 258 HB3 -0.05 -0.04 -0.04 -0.04 1.64 1.46 1iylB1 LEU 258 HG -0.03 0.27 -0.13 -0.04 1.64 1.71 1iylB1 LEU 258 HD13 -0.10 -0.02 -0.08 -0.04 0.93 0.69 1iylB1 LEU 258 HD23 -0.06 -0.04 0.05 -0.04 0.89 0.79 1iylB1 PRO 259 HA -0.02 0.03 0.34 -0.51 4.44 4.28 1iylB1 PRO 259 HB2 -0.03 0.04 0.02 -0.04 2.28 2.27 1iylB1 PRO 259 HB3 -0.02 -0.05 0.20 -0.04 2.02 2.12 1iylB1 PRO 259 HG2 -0.03 0.00 0.08 -0.04 2.03 2.04 1iylB1 PRO 259 HG3 -0.02 0.03 0.09 -0.04 2.03 2.09 1iylB1 PRO 259 HD2 -0.04 0.14 0.17 -0.04 3.68 3.90 1iylB1 PRO 259 HD3 -0.03 0.21 0.18 -0.04 3.65 3.96 1iylB1 ASN 260 H -0.02 -0.02 0.20 -0.55 8.53 8.15 1iylB1 ASN 260 HA -0.03 0.28 0.85 -0.75 4.76 5.10 1iylB1 ASN 260 HB2 -0.01 -0.06 0.02 -0.04 2.88 2.78 1iylB1 ASN 260 HB3 -0.02 -0.01 0.11 -0.04 2.79 2.83 1iylB1 ASN 260 HD21 -0.01 0.02 -0.05 -0.04 7.03 6.94 1iylB1 ASN 260 HD22 -0.01 -0.07 -0.06 -0.04 7.74 7.56 1iylB1 ASN 261 H -0.01 0.03 0.16 -0.55 8.53 8.16 1iylB1 ASN 261 HA -0.00 0.24 0.62 -0.75 4.76 4.86 1iylB1 ASN 261 HB2 -0.00 -0.12 -0.06 -0.04 2.88 2.66 1iylB1 ASN 261 HB3 0.01 0.10 -0.08 -0.04 2.79 2.78 1iylB1 ASN 261 HD21 -0.00 -0.01 -0.04 -0.04 7.03 6.95 1iylB1 ASN 261 HD22 -0.00 -0.08 -0.10 -0.04 7.74 7.53 1iylB1 PRO 262 HA 0.03 -0.03 0.45 -0.51 4.44 4.38 1iylB1 PRO 262 HB2 0.08 0.08 0.11 -0.04 2.28 2.51 1iylB1 PRO 262 HB3 0.11 -0.01 0.02 -0.04 2.02 2.10 1iylB1 PRO 262 HG2 0.11 0.08 0.06 -0.04 2.03 2.24 1iylB1 PRO 262 HG3 0.07 0.03 -0.03 -0.04 2.03 2.06 1iylB1 PRO 262 HD2 0.04 0.11 0.17 -0.04 3.68 3.95 1iylB1 PRO 262 HD3 0.02 0.17 0.14 -0.04 3.65 3.94 1iylB1 LYS 263 H 0.01 0.10 0.22 -0.55 8.42 8.19 1iylB1 LYS 263 HA 0.01 0.08 0.40 -0.75 4.32 4.05 1iylB1 LYS 263 HB2 0.00 -0.05 0.20 -0.04 1.87 1.99 1iylB1 LYS 263 HB3 0.01 -0.03 0.00 -0.04 1.79 1.73 1iylB1 LYS 263 HG2 0.00 -0.00 0.03 -0.04 1.46 1.45 1iylB1 LYS 263 HG3 -0.00 0.06 0.08 -0.04 1.46 1.56 1iylB1 LYS 263 HD2 -0.01 0.01 0.04 -0.04 1.69 1.69 1iylB1 LYS 263 HD3 -0.00 -0.03 0.01 -0.04 1.68 1.61 1iylB1 LYS 263 HE2 -0.01 -0.02 0.01 -0.04 2.99 2.93 1iylB1 LYS 263 HE3 -0.01 0.01 0.03 -0.04 2.99 2.98 1iylB1 LEU 264 H 0.03 0.01 -0.02 -0.55 8.37 7.84 1iylB1 LEU 264 HA 0.03 -0.04 0.25 -0.75 4.35 3.84 1iylB1 LEU 264 HB2 0.08 -0.01 -0.11 -0.04 1.64 1.56 1iylB1 LEU 264 HB3 0.07 0.04 -0.26 -0.04 1.64 1.45 1iylB1 LEU 264 HG 0.03 -0.02 0.01 -0.04 1.64 1.61 1iylB1 LEU 264 HD13 0.06 -0.00 -0.24 -0.04 0.93 0.70 1iylB1 LEU 264 HD23 0.04 0.00 -0.03 -0.04 0.89 0.85 1iylB1 LYS 265 H 0.04 0.07 0.09 -0.55 8.42 8.06 1iylB1 LYS 265 HA 0.04 0.20 0.85 -0.75 4.32 4.65 1iylB1 LYS 265 HB2 0.03 -0.07 0.18 -0.04 1.87 1.97 1iylB1 LYS 265 HB3 0.02 -0.00 0.05 -0.04 1.79 1.82 1iylB1 LYS 265 HG2 0.02 -0.04 -0.02 -0.04 1.46 1.39 1iylB1 LYS 265 HG3 0.02 -0.04 0.02 -0.04 1.46 1.42 1iylB1 LYS 265 HD2 0.02 -0.06 0.01 -0.04 1.69 1.61 1iylB1 LYS 265 HD3 0.02 0.11 0.00 -0.04 1.68 1.77 1iylB1 LYS 265 HE2 0.02 -0.00 -0.00 -0.04 2.99 2.96 1iylB1 LYS 265 HE3 0.02 0.27 -0.05 -0.04 2.99 3.19 1iylB1 GLY 266 H 0.04 0.13 0.16 -0.55 8.43 8.22 1iylB1 GLY 266 HA2 0.03 -0.01 0.31 -0.51 4.01 3.82 1iylB1 GLY 266 HA3 0.04 0.31 0.96 -0.51 4.01 4.81 1iylB1 LEU 267 H 0.05 0.10 0.08 -0.55 8.37 8.05 1iylB1 LEU 267 HA 0.07 0.41 1.06 -0.75 4.35 5.13 1iylB1 LEU 267 HB2 0.13 -0.04 -0.23 -0.04 1.64 1.46 1iylB1 LEU 267 HB3 0.12 0.05 0.14 -0.04 1.64 1.91 1iylB1 LEU 267 HG 0.33 0.01 -0.16 -0.04 1.64 1.79 1iylB1 LEU 267 HD13 0.24 0.03 -0.08 -0.04 0.93 1.09 1iylB1 LEU 267 HD23 0.26 -0.02 -0.12 -0.04 0.89 0.98 1iylB1 ARG 268 H -0.03 0.23 0.08 -0.55 8.46 8.18 1iylB1 ARG 268 HA -0.07 0.26 0.99 -0.75 4.34 4.76 1iylB1 ARG 268 HB2 -0.05 0.08 0.09 -0.04 1.90 1.97 1iylB1 ARG 268 HB3 -0.02 -0.09 -0.09 -0.04 1.80 1.56 1iylB1 ARG 268 HG2 -0.02 -0.12 -0.08 -0.04 1.67 1.41 1iylB1 ARG 268 HG3 -0.07 0.07 -0.34 -0.04 1.67 1.29 1iylB1 ARG 268 HD2 -0.04 0.15 -0.06 -0.04 3.22 3.23 1iylB1 ARG 268 HD3 -0.02 -0.06 -0.05 -0.04 3.22 3.05 1iylB1 PRO 269 HA -0.52 0.18 0.56 -0.51 4.44 4.15 1iylB1 PRO 269 HB2 -0.10 -0.04 0.04 -0.04 2.28 2.15 1iylB1 PRO 269 HB3 -0.14 0.09 0.11 -0.04 2.02 2.04 1iylB1 PRO 269 HG2 -0.05 0.01 0.08 -0.04 2.03 2.03 1iylB1 PRO 269 HG3 -0.19 0.07 0.07 -0.04 2.03 1.95 1iylB1 PRO 269 HD2 -0.08 0.05 0.21 -0.04 3.68 3.82 1iylB1 PRO 269 HD3 -0.11 0.17 0.21 -0.04 3.65 3.88 1iylB1 MET 270 H -0.19 0.41 0.21 -0.55 8.47 8.35 1iylB1 MET 270 HA -0.06 -0.02 0.52 -0.75 4.52 4.21 1iylB1 MET 270 HB2 -0.03 -0.08 -0.13 -0.04 2.15 1.87 1iylB1 MET 270 HB3 -0.03 0.01 0.00 -0.04 2.03 1.97 1iylB1 MET 270 HG2 -0.00 -0.02 -0.27 -0.04 2.63 2.29 1iylB1 MET 270 HG3 -0.00 0.24 0.12 -0.04 2.56 2.88 1iylB1 MET 270 HE3 0.02 -0.03 -0.06 -0.04 2.10 1.98 1iylB1 THR 271 H -0.01 0.13 0.10 -0.55 8.28 7.95 1iylB1 THR 271 HA -0.00 0.27 0.53 -0.75 4.39 4.43 1iylB1 THR 271 HB -0.00 -0.12 0.13 -0.04 4.32 4.29 1iylB1 THR 271 HG23 -0.02 0.05 -0.28 -0.04 1.22 0.92 1iylB1 GLY 272 H 0.01 0.28 0.10 -0.55 8.43 8.27 1iylB1 GLY 272 HA2 0.03 0.07 0.30 -0.51 4.01 3.90 1iylB1 GLY 272 HA3 0.02 -0.01 0.35 -0.51 4.01 3.86 1iylB1 LYS 273 H 0.01 0.07 -0.07 -0.55 8.42 7.88 1iylB1 LYS 273 HA 0.01 -0.00 0.38 -0.75 4.32 3.96 1iylB1 LYS 273 HB2 0.01 0.00 0.04 -0.04 1.87 1.88 1iylB1 LYS 273 HB3 0.01 0.03 0.12 -0.04 1.79 1.90 1iylB1 LYS 273 HG2 0.00 0.03 -0.01 -0.04 1.46 1.45 1iylB1 LYS 273 HG3 0.00 -0.42 0.07 -0.04 1.46 1.08 1iylB1 LYS 273 HD2 0.00 -0.01 0.00 -0.04 1.69 1.64 1iylB1 LYS 273 HD3 0.00 0.02 0.01 -0.04 1.68 1.68 1iylB1 LYS 273 HE2 -0.00 0.04 -0.02 -0.04 2.99 2.96 1iylB1 LYS 273 HE3 0.00 0.02 -0.01 -0.04 2.99 2.95 1iylB1 ASP 274 H 0.01 0.08 -0.06 -0.55 8.40 7.88 1iylB1 ASP 274 HA 0.00 -0.08 0.39 -0.75 4.63 4.18 1iylB1 ASP 274 HB2 -0.00 0.01 0.16 -0.04 2.71 2.84 1iylB1 ASP 274 HB3 0.00 -0.04 0.09 -0.04 2.70 2.70 1iylB1 VAL 275 H 0.02 0.64 0.56 -0.55 8.24 8.92 1iylB1 VAL 275 HA 0.11 0.16 0.84 -0.75 4.13 4.48 1iylB1 VAL 275 HB 0.07 0.06 0.21 -0.04 2.12 2.41 1iylB1 VAL 275 HG13 0.19 -0.03 -0.12 -0.04 0.97 0.97 1iylB1 VAL 275 HG23 0.05 0.09 -0.42 -0.04 0.95 0.63 1iylB1 SER 276 H 0.04 0.31 0.27 -0.55 8.46 8.52 1iylB1 SER 276 HA 0.00 0.07 0.40 -0.75 4.49 4.20 1iylB1 SER 276 HB2 0.02 0.06 0.20 -0.04 3.95 4.19 1iylB1 SER 276 HB3 0.00 -0.03 0.21 -0.04 3.93 4.07 1iylB1 THR 277 H -0.01 0.14 0.00 -0.55 8.28 7.86 1iylB1 THR 277 HA -0.03 0.07 0.40 -0.75 4.39 4.07 1iylB1 THR 277 HB -0.02 -0.06 0.07 -0.04 4.32 4.27 1iylB1 THR 277 HG23 -0.01 0.01 -0.12 -0.04 1.22 1.07 1iylB1 VAL 278 H -0.06 0.09 -0.31 -0.55 8.24 7.41 1iylB1 VAL 278 HA -0.10 0.01 0.22 -0.75 4.13 3.51 1iylB1 VAL 278 HB -0.15 0.21 -0.04 -0.04 2.12 2.10 1iylB1 VAL 278 HG13 -0.58 0.00 -0.16 -0.04 0.97 0.19 1iylB1 VAL 278 HG23 -0.05 -0.01 -0.19 -0.04 0.95 0.66 1iylB1 LEU 279 H -0.30 0.37 -0.40 -0.55 8.37 7.49 1iylB1 LEU 279 HA -0.55 0.00 0.36 -0.75 4.35 3.41 1iylB1 LEU 279 HB2 -0.57 0.06 0.09 -0.04 1.64 1.18 1iylB1 LEU 279 HB3 -0.13 0.03 0.11 -0.04 1.64 1.61 1iylB1 LEU 279 HG 0.23 -0.03 -0.04 -0.04 1.64 1.77 1iylB1 LEU 279 HD13 -1.34 -0.01 -0.03 -0.04 0.93 -0.50 1iylB1 LEU 279 HD23 0.02 -0.01 -0.10 -0.04 0.89 0.77 1iylB1 SER 280 H -0.08 0.33 0.06 -0.55 8.46 8.23 1iylB1 SER 280 HA -0.04 -0.04 0.37 -0.75 4.49 4.03 1iylB1 SER 280 HB2 -0.04 0.17 0.26 -0.04 3.95 4.29 1iylB1 SER 280 HB3 -0.02 -0.04 0.01 -0.04 3.93 3.84 1iylB1 LEU 281 H -0.01 0.40 -0.34 -0.55 8.37 7.87 1iylB1 LEU 281 HA 0.07 -0.05 0.33 -0.75 4.35 3.94 1iylB1 LEU 281 HB2 0.04 -0.03 0.01 -0.04 1.64 1.62 1iylB1 LEU 281 HB3 -0.00 0.31 0.17 -0.04 1.64 2.07 1iylB1 LEU 281 HG 0.14 -0.01 -0.22 -0.04 1.64 1.51 1iylB1 LEU 281 HD13 0.12 -0.05 -0.11 -0.04 0.93 0.85 1iylB1 LEU 281 HD23 0.12 0.07 -0.26 -0.04 0.89 0.78 1iylB1 LEU 282 H 0.00 0.65 0.08 -0.55 8.37 8.56 1iylB1 LEU 282 HA 0.19 -0.11 0.26 -0.75 4.35 3.94 1iylB1 LEU 282 HB2 0.10 -0.04 -0.00 -0.04 1.64 1.65 1iylB1 LEU 282 HB3 -0.17 0.07 0.17 -0.04 1.64 1.67 1iylB1 LEU 282 HG -0.22 0.02 -0.45 -0.04 1.64 0.96 1iylB1 LEU 282 HD13 -0.04 -0.02 -0.05 -0.04 0.93 0.78 1iylB1 LEU 282 HD23 -0.41 -0.01 -0.07 -0.04 0.89 0.36 1iylB1 TYR 283 H 0.12 1.10 -0.23 -0.55 8.29 8.73 1iylB1 TYR 283 HA -0.04 -0.07 0.33 -0.75 4.56 4.02 1iylB1 TYR 283 HB2 -0.05 0.21 0.15 -0.04 3.06 3.33 1iylB1 TYR 283 HB3 -0.02 -0.05 0.02 -0.04 2.98 2.89 1iylB1 TYR 283 HD2 -0.07 0.02 -0.21 -0.04 7.15 6.85 1iylB1 TYR 283 HE2 -0.02 0.03 -0.01 -0.04 6.85 6.81 1iylB1 LYS 284 H 0.15 0.56 0.10 -0.55 8.42 8.68 1iylB1 LYS 284 HA 0.10 -0.01 0.44 -0.75 4.32 4.10 1iylB1 LYS 284 HB2 0.13 -0.05 -0.01 -0.04 1.87 1.90 1iylB1 LYS 284 HB3 0.09 -0.06 0.12 -0.04 1.79 1.90 1iylB1 LYS 284 HG2 0.09 0.01 0.15 -0.04 1.46 1.67 1iylB1 LYS 284 HG3 0.11 0.64 0.36 -0.04 1.46 2.54 1iylB1 LYS 284 HD2 0.13 -0.06 0.02 -0.04 1.69 1.73 1iylB1 LYS 284 HD3 0.11 -0.08 0.02 -0.04 1.68 1.69 1iylB1 LYS 284 HE2 0.15 0.02 0.01 -0.04 2.99 3.13 1iylB1 LYS 284 HE3 0.22 0.02 -0.07 -0.04 2.99 3.12 1iylB1 TYR 285 H 0.11 0.40 -0.17 -0.55 8.29 8.08 1iylB1 TYR 285 HA -0.54 -0.03 0.34 -0.75 4.56 3.58 1iylB1 TYR 285 HB2 -0.28 -0.10 0.00 -0.04 3.06 2.64 1iylB1 TYR 285 HB3 -0.08 0.20 0.14 -0.04 2.98 3.20 1iylB1 TYR 285 HD2 -0.41 0.05 0.10 -0.04 7.15 6.84 1iylB1 TYR 285 HE2 0.06 0.09 -0.01 -0.04 6.85 6.94 1iylB1 GLN 286 H -0.03 0.69 -0.05 -0.55 8.47 8.53 1iylB1 GLN 286 HA 0.03 -0.04 0.31 -0.75 4.36 3.91 1iylB1 GLN 286 HB2 -0.06 0.15 0.03 -0.04 2.15 2.22 1iylB1 GLN 286 HB3 -0.05 -0.12 0.06 -0.04 2.02 1.87 1iylB1 GLN 286 HG2 -0.24 -0.06 0.06 -0.04 2.40 2.12 1iylB1 GLN 286 HG3 -0.14 0.36 0.03 -0.04 2.39 2.60 1iylB1 GLN 286 HE21 -0.34 0.05 -0.12 -0.04 6.97 6.53 1iylB1 GLN 286 HE22 -0.22 0.10 -0.04 -0.04 7.69 7.49 1iylB1 GLU 287 H -0.00 0.50 -0.55 -0.55 8.60 8.00 1iylB1 GLU 287 HA 0.02 -0.03 0.33 -0.75 4.29 3.85 1iylB1 GLU 287 HB2 0.02 0.40 0.20 -0.04 2.09 2.68 1iylB1 GLU 287 HB3 0.01 -0.06 -0.03 -0.04 1.99 1.87 1iylB1 GLU 287 HG2 0.03 -0.06 0.05 -0.04 2.34 2.32 1iylB1 GLU 287 HG3 0.03 -0.07 0.09 -0.04 2.34 2.35 1iylB1 ARG 288 H -0.19 0.36 -0.28 -0.55 8.46 7.81 1iylB1 ARG 288 HA -0.15 0.04 0.42 -0.75 4.34 3.89 1iylB1 ARG 288 HB2 -0.32 -0.06 0.12 -0.04 1.90 1.59 1iylB1 ARG 288 HB3 -0.20 -0.03 0.09 -0.04 1.80 1.62 1iylB1 ARG 288 HG2 -1.54 0.08 -0.22 -0.04 1.67 -0.05 1iylB1 ARG 288 HG3 -0.79 -0.12 -0.07 -0.04 1.67 0.64 1iylB1 ARG 288 HD2 -0.38 0.71 0.18 -0.04 3.22 3.69 1iylB1 ARG 288 HD3 -0.70 -0.15 -0.06 -0.04 3.22 2.26 1iylB1 PHE 289 H 0.01 0.64 -0.33 -0.55 8.34 8.10 1iylB1 PHE 289 HA -0.05 0.21 0.92 -0.75 4.62 4.94 1iylB1 PHE 289 HB2 -0.08 0.00 -0.03 -0.04 3.15 3.00 1iylB1 PHE 289 HB3 -0.05 0.39 0.07 -0.04 3.06 3.43 1iylB1 PHE 289 HD2 -0.16 0.19 -0.11 -0.04 7.28 7.16 1iylB1 PHE 289 HE2 -0.42 0.04 -0.23 -0.04 7.38 6.74 1iylB1 PHE 289 HZ -0.13 -0.12 -0.18 -0.04 7.32 6.84 1iylB1 ASP 290 H 0.13 -0.05 0.31 -0.55 8.40 8.24 1iylB1 ASP 290 HA 0.06 0.04 0.52 -0.75 4.63 4.49 1iylB1 ASP 290 HB2 0.07 -0.18 0.18 -0.04 2.71 2.73 1iylB1 ASP 290 HB3 0.07 0.06 0.04 -0.04 2.70 2.84 1iylB1 ILE 291 H 0.08 0.06 -0.03 -0.55 8.25 7.81 1iylB1 ILE 291 HA 0.16 0.26 0.99 -0.75 4.18 4.83 1iylB1 ILE 291 HB 0.11 0.03 -0.06 -0.04 1.89 1.92 1iylB1 ILE 291 HG12 0.04 -0.05 -0.33 -0.04 1.49 1.11 1iylB1 ILE 291 HG13 0.36 0.14 -0.07 -0.04 1.21 1.60 1iylB1 ILE 291 HG23 -0.01 -0.07 0.00 -0.04 0.93 0.81 1iylB1 ILE 291 HD13 -0.30 -0.01 -0.12 -0.04 0.88 0.41 1iylB1 VAL 292 H 0.13 0.41 0.22 -0.55 8.24 8.46 1iylB1 VAL 292 HA 0.01 0.14 0.83 -0.75 4.13 4.36 1iylB1 VAL 292 HB -0.07 0.00 0.07 -0.04 2.12 2.08 1iylB1 VAL 292 HG13 0.03 0.03 -0.25 -0.04 0.97 0.75 1iylB1 VAL 292 HG23 0.01 -0.01 -0.21 -0.04 0.95 0.70 1iylB1 GLN 293 H -0.02 0.32 0.08 -0.55 8.47 8.31 1iylB1 GLN 293 HA 0.07 0.11 0.97 -0.75 4.36 4.76 1iylB1 GLN 293 HB2 0.10 -0.04 -0.18 -0.04 2.15 1.99 1iylB1 GLN 293 HB3 0.16 0.01 0.05 -0.04 2.02 2.20 1iylB1 GLN 293 HG2 -0.57 0.08 -0.43 -0.04 2.40 1.44 1iylB1 GLN 293 HG3 -0.14 -0.01 -0.21 -0.04 2.39 1.99 1iylB1 GLN 293 HE21 -0.22 0.04 -0.09 -0.04 6.97 6.66 1iylB1 GLN 293 HE22 -1.07 0.01 -0.12 -0.04 7.69 6.46 1iylB1 LEU 294 H -0.03 0.48 0.22 -0.55 8.37 8.49 1iylB1 LEU 294 HA -0.19 0.12 0.72 -0.75 4.35 4.24 1iylB1 LEU 294 HB2 0.06 0.05 -0.03 -0.04 1.64 1.68 1iylB1 LEU 294 HB3 0.21 -0.02 0.00 -0.04 1.64 1.79 1iylB1 LEU 294 HG -0.03 -0.01 -0.20 -0.04 1.64 1.36 1iylB1 LEU 294 HD13 -0.02 -0.02 -0.21 -0.04 0.93 0.64 1iylB1 LEU 294 HD23 0.18 -0.00 -0.09 -0.04 0.89 0.93 1iylB1 PHE 295 H 0.24 0.18 0.12 -0.55 8.34 8.33 1iylB1 PHE 295 HA 0.14 0.23 1.08 -0.75 4.62 5.31 1iylB1 PHE 295 HB2 0.06 -0.01 0.01 -0.04 3.15 3.17 1iylB1 PHE 295 HB3 0.30 -0.13 -0.05 -0.04 3.06 3.13 1iylB1 PHE 295 HD2 0.17 -0.08 -0.25 -0.04 7.28 7.08 1iylB1 PHE 295 HE2 -0.04 0.10 -0.14 -0.04 7.38 7.26 1iylB1 PHE 295 HZ 0.16 -0.00 -0.10 -0.04 7.32 7.33 1iylB1 THR 296 H 0.19 0.17 0.18 -0.55 8.28 8.27 1iylB1 THR 296 HA 0.14 0.17 0.60 -0.75 4.39 4.54 1iylB1 THR 296 HB 0.08 0.07 0.13 -0.04 4.32 4.56 1iylB1 THR 296 HG23 0.08 0.06 0.06 -0.04 1.22 1.37 1iylB1 GLU 297 H 0.10 0.20 0.15 -0.55 8.60 8.51 1iylB1 GLU 297 HA 0.17 0.06 0.25 -0.75 4.29 4.01 1iylB1 GLU 297 HB2 0.06 0.03 0.16 -0.04 2.09 2.30 1iylB1 GLU 297 HB3 0.08 0.02 0.04 -0.04 1.99 2.08 1iylB1 GLU 297 HG2 0.11 0.04 -0.01 -0.04 2.34 2.43 1iylB1 GLU 297 HG3 0.08 -0.02 0.08 -0.04 2.34 2.44 1iylB1 GLU 298 H 0.11 -0.03 -0.52 -0.55 8.60 7.61 1iylB1 GLU 298 HA 0.10 0.11 0.45 -0.75 4.29 4.20 1iylB1 GLU 298 HB2 0.06 -0.08 0.07 -0.04 2.09 2.10 1iylB1 GLU 298 HB3 0.02 0.09 -0.03 -0.04 1.99 2.03 1iylB1 GLU 298 HG2 0.04 0.05 -0.00 -0.04 2.34 2.40 1iylB1 GLU 298 HG3 0.05 -0.08 -0.02 -0.04 2.34 2.25 1iylB1 GLU 299 H 0.14 -0.00 0.01 -0.55 8.60 8.20 1iylB1 GLU 299 HA -0.02 0.11 0.44 -0.75 4.29 4.07 1iylB1 GLU 299 HB2 0.30 -0.20 0.25 -0.04 2.09 2.40 1iylB1 GLU 299 HB3 0.30 0.10 0.08 -0.04 1.99 2.43 1iylB1 GLU 299 HG2 0.02 0.14 0.12 -0.04 2.34 2.58 1iylB1 GLU 299 HG3 0.09 -0.16 0.15 -0.04 2.34 2.38 1iylB1 PHE 300 H 0.61 0.25 -0.17 -0.55 8.34 8.48 1iylB1 PHE 300 HA 0.49 0.03 0.22 -0.75 4.62 4.61 1iylB1 PHE 300 HB2 0.26 -0.05 -0.09 -0.04 3.15 3.23 1iylB1 PHE 300 HB3 0.14 -0.06 -0.01 -0.04 3.06 3.08 1iylB1 PHE 300 HD2 -0.52 -0.02 -0.12 -0.04 7.28 6.59 1iylB1 PHE 300 HE2 -0.29 0.03 -0.12 -0.04 7.38 6.96 1iylB1 PHE 300 HZ -0.48 0.01 -0.18 -0.04 7.32 6.63 1iylB1 LYS 301 H 0.39 0.25 -0.11 -0.55 8.42 8.40 1iylB1 LYS 301 HA 0.05 -0.06 0.29 -0.75 4.32 3.84 1iylB1 LYS 301 HB2 0.17 -0.06 0.13 -0.04 1.87 2.08 1iylB1 LYS 301 HB3 0.15 0.12 0.15 -0.04 1.79 2.17 1iylB1 LYS 301 HG2 0.10 0.17 -0.26 -0.04 1.46 1.42 1iylB1 LYS 301 HG3 0.08 -0.06 -0.02 -0.04 1.46 1.42 1iylB1 LYS 301 HD2 0.09 -0.08 0.00 -0.04 1.69 1.66 1iylB1 LYS 301 HD3 0.09 -0.00 0.00 -0.04 1.68 1.73 1iylB1 LYS 301 HE2 0.07 -0.04 0.02 -0.04 2.99 2.99 1iylB1 LYS 301 HE3 0.07 -0.08 0.01 -0.04 2.99 2.95 1iylB1 HIS 302 H 0.17 0.43 -0.39 -0.55 8.41 8.07 1iylB1 HIS 302 HA 0.03 0.37 0.45 -0.75 4.63 4.74 1iylB1 HIS 302 HB2 -0.17 -0.10 0.17 -0.04 3.26 3.12 1iylB1 HIS 302 HB3 -0.29 0.20 0.36 -0.04 3.20 3.42 1iylB1 HIS 302 HD2 -2.27 -0.06 -0.00 -0.04 6.97 4.60 1iylB1 HIS 302 HE1 -0.29 -0.10 -0.20 -0.04 7.75 7.11 1iylB1 TRP 303 H 0.23 0.64 0.25 -0.55 7.97 8.55 1iylB1 TRP 303 HA 0.11 -0.02 0.35 -0.75 4.62 4.31 1iylB1 TRP 303 HB2 0.18 0.06 0.09 -0.04 3.23 3.52 1iylB1 TRP 303 HB3 0.14 -0.11 -0.04 -0.04 3.23 3.17 1iylB1 TRP 303 HD1 0.38 -0.15 -0.18 -0.04 7.22 7.23 1iylB1 TRP 303 HE1 0.01 0.02 -0.00 -0.04 10.20 10.19 1iylB1 TRP 303 HE3 -0.63 -0.01 0.02 -0.04 7.59 6.93 1iylB1 TRP 303 HZ2 -0.09 -0.01 0.01 -0.04 7.44 7.31 1iylB1 TRP 303 HZ3 -2.35 -0.12 -0.21 -0.04 7.13 4.42 1iylB1 TRP 303 HH2 -0.43 0.20 0.16 -0.04 7.19 7.08 1iylB1 MET 304 H 0.03 0.44 -0.63 -0.55 8.47 7.77 1iylB1 MET 304 HA 0.09 0.07 0.76 -0.75 4.52 4.68 1iylB1 MET 304 HB2 -0.33 0.04 -0.07 -0.04 2.15 1.74 1iylB1 MET 304 HB3 -0.17 -0.06 -0.09 -0.04 2.03 1.67 1iylB1 MET 304 HG2 -1.05 0.00 -0.28 -0.04 2.63 1.26 1iylB1 MET 304 HG3 -1.93 -0.08 -0.20 -0.04 2.56 0.31 1iylB1 MET 304 HE3 -0.23 -0.03 -0.16 -0.04 2.10 1.64 1iylB1 LEU 305 H 0.02 1.01 0.21 -0.55 8.37 9.07 1iylB1 LEU 305 HA 0.00 0.13 0.81 -0.75 4.35 4.54 1iylB1 LEU 305 HB2 0.04 0.07 0.03 -0.04 1.64 1.74 1iylB1 LEU 305 HB3 0.02 -0.02 0.12 -0.04 1.64 1.71 1iylB1 LEU 305 HG -0.03 -0.12 -0.12 -0.04 1.64 1.32 1iylB1 LEU 305 HD13 0.04 -0.04 -0.09 -0.04 0.93 0.80 1iylB1 LEU 305 HD23 -0.01 -0.01 -0.24 -0.04 0.89 0.58 1iylB1 GLY 306 H 0.15 0.26 -0.20 -0.55 8.43 8.09 1iylB1 GLY 306 HA2 0.29 -0.04 0.30 -0.51 4.01 4.05 1iylB1 GLY 306 HA3 0.05 -0.09 0.45 -0.51 4.01 3.92 1iylB1 HIS 307 H 0.18 -0.02 0.13 -0.55 8.41 8.15 1iylB1 HIS 307 HA 0.13 0.19 0.71 -0.75 4.63 4.90 1iylB1 HIS 307 HB2 0.09 0.03 0.03 -0.04 3.26 3.38 1iylB1 HIS 307 HB3 0.06 -0.15 0.21 -0.04 3.20 3.27 1iylB1 HIS 307 HD2 0.02 -0.01 -0.02 -0.04 6.97 6.91 1iylB1 HIS 307 HE1 0.03 -0.03 -0.05 -0.04 7.75 7.65 1iylB1 ASP 308 H -0.03 0.03 0.12 -0.55 8.40 7.98 1iylB1 ASP 308 HA -0.04 -0.02 0.42 -0.75 4.63 4.23 1iylB1 ASP 308 HB2 -0.15 0.01 0.14 -0.04 2.71 2.66 1iylB1 ASP 308 HB3 -0.04 0.04 0.16 -0.04 2.70 2.82 1iylB1 GLU 309 H 0.05 0.08 0.25 -0.55 8.60 8.44 1iylB1 GLU 309 HA 0.04 0.26 0.36 -0.75 4.29 4.20 1iylB1 GLU 309 HB2 0.04 -0.07 0.14 -0.04 2.09 2.17 1iylB1 GLU 309 HB3 0.06 0.07 0.16 -0.04 1.99 2.24 1iylB1 GLU 309 HG2 0.03 -0.03 0.06 -0.04 2.34 2.36 1iylB1 GLU 309 HG3 0.02 0.03 -0.27 -0.04 2.34 2.08 1iylB1 ASN 310 H 0.01 -0.07 -0.58 -0.55 8.53 7.34 1iylB1 ASN 310 HA 0.01 0.23 0.86 -0.75 4.76 5.10 1iylB1 ASN 310 HB2 0.00 -0.05 0.04 -0.04 2.88 2.83 1iylB1 ASN 310 HB3 0.00 0.01 0.18 -0.04 2.79 2.94 1iylB1 ASN 310 HD21 0.01 -0.03 -0.02 -0.04 7.03 6.95 1iylB1 ASN 310 HD22 0.01 0.00 0.01 -0.04 7.74 7.72 1iylB1 SER 311 H 0.00 0.71 -0.06 -0.55 8.46 8.56 1iylB1 SER 311 HA -0.00 0.10 0.86 -0.75 4.49 4.69 1iylB1 SER 311 HB2 -0.02 -0.09 -0.06 -0.04 3.95 3.74 1iylB1 SER 311 HB3 -0.01 0.10 0.10 -0.04 3.93 4.09 1iylB1 ASP 312 H 0.00 0.01 0.13 -0.55 8.40 7.99 1iylB1 ASP 312 HA -0.00 0.12 0.33 -0.75 4.63 4.32 1iylB1 ASP 312 HB2 0.00 -0.03 0.13 -0.04 2.71 2.77 1iylB1 ASP 312 HB3 -0.01 -0.21 0.17 -0.04 2.70 2.62 1iylB1 SER 313 H -0.04 0.08 0.03 -0.55 8.46 7.99 1iylB1 SER 313 HA -0.06 0.01 0.42 -0.75 4.49 4.11 1iylB1 SER 313 HB2 -0.07 0.07 0.03 -0.04 3.95 3.93 1iylB1 SER 313 HB3 -0.14 -0.10 0.23 -0.04 3.93 3.89 1iylB1 ASN 314 H -0.04 0.12 0.10 -0.55 8.53 8.17 1iylB1 ASN 314 HA -0.11 0.13 0.32 -0.75 4.76 4.35 1iylB1 ASN 314 HB2 -0.03 0.03 0.01 -0.04 2.88 2.86 1iylB1 ASN 314 HB3 -0.02 0.07 0.15 -0.04 2.79 2.94 1iylB1 ASN 314 HD21 0.01 -0.01 0.03 -0.04 7.03 7.03 1iylB1 ASN 314 HD22 0.01 0.07 0.05 -0.04 7.74 7.83 1iylB1 VAL 315 H -0.17 -0.02 -0.84 -0.55 8.24 6.66 1iylB1 VAL 315 HA -0.09 0.26 1.02 -0.75 4.13 4.56 1iylB1 VAL 315 HB -0.48 0.05 0.00 -0.04 2.12 1.66 1iylB1 VAL 315 HG13 0.04 0.02 0.02 -0.04 0.97 1.02 1iylB1 VAL 315 HG23 0.04 -0.02 -0.25 -0.04 0.95 0.68 1iylB1 VAL 316 H -0.32 0.23 0.14 -0.55 8.24 7.74 1iylB1 VAL 316 HA -0.09 0.12 1.21 -0.75 4.13 4.61 1iylB1 VAL 316 HB -0.71 -0.09 -0.05 -0.04 2.12 1.23 1iylB1 VAL 316 HG13 -0.24 0.02 -0.01 -0.04 0.97 0.70 1iylB1 VAL 316 HG23 0.22 0.05 -0.11 -0.04 0.95 1.08 1iylB1 LYS 317 H -0.08 0.48 0.29 -0.55 8.42 8.56 1iylB1 LYS 317 HA -0.05 0.17 0.99 -0.75 4.32 4.67 1iylB1 LYS 317 HB2 -0.64 -0.06 0.09 -0.04 1.87 1.22 1iylB1 LYS 317 HB3 0.20 0.02 -0.05 -0.04 1.79 1.92 1iylB1 LYS 317 HG2 -0.19 -0.05 -0.18 -0.04 1.46 1.00 1iylB1 LYS 317 HG3 -0.64 0.00 -0.13 -0.04 1.46 0.65 1iylB1 LYS 317 HD2 -0.22 0.00 -0.08 -0.04 1.69 1.35 1iylB1 LYS 317 HD3 -0.19 0.18 -0.32 -0.04 1.68 1.31 1iylB1 LYS 317 HE2 -0.41 -0.00 -0.25 -0.04 2.99 2.29 1iylB1 LYS 317 HE3 -1.42 0.02 -0.13 -0.04 2.99 1.42 1iylB1 SER 318 H 0.01 0.25 0.25 -0.55 8.46 8.42 1iylB1 SER 318 HA 0.09 0.14 1.03 -0.75 4.49 5.00 1iylB1 SER 318 HB2 -0.00 0.03 0.12 -0.04 3.95 4.05 1iylB1 SER 318 HB3 0.07 -0.05 0.00 -0.04 3.93 3.91 1iylB1 TYR 319 H 0.03 0.69 0.44 -0.55 8.29 8.90 1iylB1 TYR 319 HA -0.17 0.17 0.87 -0.75 4.56 4.67 1iylB1 TYR 319 HB2 -1.63 0.06 0.02 -0.04 3.06 1.47 1iylB1 TYR 319 HB3 -0.87 -0.02 -0.05 -0.04 2.98 2.01 1iylB1 TYR 319 HD2 -0.10 -0.09 -0.62 -0.04 7.15 6.29 1iylB1 TYR 319 HE2 0.14 -0.02 -0.15 -0.04 6.85 6.78 1iylB1 VAL 320 H -0.08 0.38 0.24 -0.55 8.24 8.23 1iylB1 VAL 320 HA 0.13 0.14 1.03 -0.75 4.13 4.69 1iylB1 VAL 320 HB 0.06 -0.03 0.16 -0.04 2.12 2.27 1iylB1 VAL 320 HG13 0.03 0.03 -0.17 -0.04 0.97 0.82 1iylB1 VAL 320 HG23 -0.00 0.01 -0.20 -0.04 0.95 0.72 1iylB1 VAL 321 H 0.10 0.54 0.24 -0.55 8.24 8.56 1iylB1 VAL 321 HA 0.06 0.75 1.14 -0.75 4.13 5.33 1iylB1 VAL 321 HB 0.11 -0.31 0.22 -0.04 2.12 2.10 1iylB1 VAL 321 HG13 0.08 0.01 -0.19 -0.04 0.97 0.84 1iylB1 VAL 321 HG23 0.14 0.02 -0.41 -0.04 0.95 0.66 1iylB1 GLU 322 H 0.04 0.33 0.18 -0.55 8.60 8.61 1iylB1 GLU 322 HA 0.04 0.28 0.83 -0.75 4.29 4.69 1iylB1 GLU 322 HB2 0.02 -0.21 -0.04 -0.04 2.09 1.83 1iylB1 GLU 322 HB3 0.02 -0.01 -0.10 -0.04 1.99 1.87 1iylB1 GLU 322 HG2 0.02 0.02 0.06 -0.04 2.34 2.40 1iylB1 GLU 322 HG3 0.02 0.10 -0.13 -0.04 2.34 2.29 1iylB1 ASP 323 H 0.03 0.27 0.24 -0.55 8.40 8.39 1iylB1 ASP 323 HA 0.03 0.26 0.63 -0.75 4.63 4.80 1iylB1 ASP 323 HB2 0.02 -0.03 0.15 -0.04 2.71 2.82 1iylB1 ASP 323 HB3 0.03 0.08 0.13 -0.04 2.70 2.89 1iylB1 GLU 324 H 0.02 0.19 0.14 -0.55 8.60 8.40 1iylB1 GLU 324 HA 0.02 0.10 0.31 -0.75 4.29 3.96 1iylB1 GLU 324 HB2 0.01 -0.00 0.07 -0.04 2.09 2.13 1iylB1 GLU 324 HB3 0.01 0.04 0.18 -0.04 1.99 2.18 1iylB1 GLU 324 HG2 0.01 0.04 0.06 -0.04 2.34 2.41 1iylB1 GLU 324 HG3 0.02 0.03 0.07 -0.04 2.34 2.41 1iylB1 ASN 325 H 0.02 -0.07 -1.52 -0.55 8.53 6.41 1iylB1 ASN 325 HA 0.01 0.21 0.73 -0.75 4.76 4.96 1iylB1 ASN 325 HB2 0.01 -0.09 -0.10 -0.04 2.88 2.66 1iylB1 ASN 325 HB3 0.01 0.04 0.11 -0.04 2.79 2.91 1iylB1 ASN 325 HD21 0.01 0.03 -0.13 -0.04 7.03 6.90 1iylB1 ASN 325 HD22 0.01 -0.12 -0.26 -0.04 7.74 7.33 1iylB1 GLY 326 H 0.01 0.30 -0.03 -0.55 8.43 8.18 1iylB1 GLY 326 HA2 0.01 -0.01 0.30 -0.51 4.01 3.81 1iylB1 GLY 326 HA3 0.01 0.05 0.33 -0.51 4.01 3.89 1iylB1 ILE 327 H 0.02 0.03 -0.07 -0.55 8.25 7.68 1iylB1 ILE 327 HA 0.02 0.19 0.80 -0.75 4.18 4.45 1iylB1 ILE 327 HB 0.02 -0.19 0.06 -0.04 1.89 1.75 1iylB1 ILE 327 HG12 0.02 0.08 -0.04 -0.04 1.49 1.50 1iylB1 ILE 327 HG13 0.02 0.37 -0.76 -0.04 1.21 0.79 1iylB1 ILE 327 HG23 0.03 0.01 -0.14 -0.04 0.93 0.79 1iylB1 ILE 327 HD13 0.01 -0.03 -0.06 -0.04 0.88 0.76 1iylB1 ILE 328 H 0.03 0.18 0.02 -0.55 8.25 7.92 1iylB1 ILE 328 HA 0.05 0.14 0.43 -0.75 4.18 4.04 1iylB1 ILE 328 HB 0.02 -0.03 0.14 -0.04 1.89 1.99 1iylB1 ILE 328 HG12 0.02 0.03 -0.07 -0.04 1.49 1.43 1iylB1 ILE 328 HG13 0.02 -0.03 0.00 -0.04 1.21 1.16 1iylB1 ILE 328 HG23 0.04 -0.00 -0.08 -0.04 0.93 0.85 1iylB1 ILE 328 HD13 0.00 -0.00 -0.03 -0.04 0.88 0.81 1iylB1 THR 329 H 0.07 0.61 0.61 -0.55 8.28 9.02 1iylB1 THR 329 HA 0.08 0.14 0.86 -0.75 4.39 4.72 1iylB1 THR 329 HB 0.07 -0.16 0.09 -0.04 4.32 4.28 1iylB1 THR 329 HG23 0.04 0.08 -0.04 -0.04 1.22 1.26 1iylB1 ASP 330 H 0.11 0.35 0.36 -0.55 8.40 8.67 1iylB1 ASP 330 HA 0.17 0.27 1.24 -0.75 4.63 5.55 1iylB1 ASP 330 HB2 0.16 0.04 -0.08 -0.04 2.71 2.79 1iylB1 ASP 330 HB3 0.15 0.00 0.07 -0.04 2.70 2.88 1iylB1 TYR 331 H 0.24 0.25 0.22 -0.55 8.29 8.45 1iylB1 TYR 331 HA 0.03 0.07 0.56 -0.75 4.56 4.46 1iylB1 TYR 331 HB2 0.06 -0.00 0.32 -0.04 3.06 3.39 1iylB1 TYR 331 HB3 0.11 -0.06 -0.31 -0.04 2.98 2.68 1iylB1 TYR 331 HD2 0.10 0.13 -0.04 -0.04 7.15 7.30 1iylB1 TYR 331 HE2 0.11 -0.01 -0.25 -0.04 6.85 6.66 1iylB1 PHE 332 H -0.26 0.63 0.33 -0.55 8.34 8.48 1iylB1 PHE 332 HA -0.33 0.15 0.94 -0.75 4.62 4.63 1iylB1 PHE 332 HB2 0.04 0.03 0.05 -0.04 3.15 3.23 1iylB1 PHE 332 HB3 -0.03 -0.07 -0.19 -0.04 3.06 2.73 1iylB1 PHE 332 HD2 0.03 -0.04 -0.31 -0.04 7.28 6.92 1iylB1 PHE 332 HE2 -0.13 -0.01 -0.15 -0.04 7.38 7.05 1iylB1 PHE 332 HZ -0.20 0.00 -0.25 -0.04 7.32 6.83 1iylB1 SER 333 H 0.28 0.33 0.23 -0.55 8.46 8.75 1iylB1 SER 333 HA 0.07 0.31 0.94 -0.75 4.49 5.05 1iylB1 SER 333 HB2 0.21 0.08 0.13 -0.04 3.95 4.33 1iylB1 SER 333 HB3 0.24 -0.02 -0.03 -0.04 3.93 4.07 1iylB1 TYR 334 H -0.03 0.63 0.38 -0.55 8.29 8.72 1iylB1 TYR 334 HA 0.17 0.09 0.71 -0.75 4.56 4.78 1iylB1 TYR 334 HB2 -0.12 0.01 -0.06 -0.04 3.06 2.85 1iylB1 TYR 334 HB3 0.24 -0.03 -0.01 -0.04 2.98 3.14 1iylB1 TYR 334 HD2 0.21 0.00 -0.43 -0.04 7.15 6.89 1iylB1 TYR 334 HE2 0.10 0.00 -0.16 -0.04 6.85 6.75 1iylB1 TYR 335 H -0.31 0.40 0.37 -0.55 8.29 8.19 1iylB1 TYR 335 HA 0.03 0.21 1.24 -0.75 4.56 5.29 1iylB1 TYR 335 HB2 -0.17 0.12 0.09 -0.04 3.06 3.07 1iylB1 TYR 335 HB3 -0.01 0.00 0.00 -0.04 2.98 2.93 1iylB1 TYR 335 HD2 -0.24 0.02 -0.22 -0.04 7.15 6.67 1iylB1 TYR 335 HE2 -0.83 0.00 -0.14 -0.04 6.85 5.84 1iylB1 LEU 336 H 0.07 0.75 0.32 -0.55 8.37 8.97 1iylB1 LEU 336 HA 0.04 0.14 1.00 -0.75 4.35 4.77 1iylB1 LEU 336 HB2 -0.02 0.12 0.17 -0.04 1.64 1.87 1iylB1 LEU 336 HB3 -0.02 -0.10 -0.06 -0.04 1.64 1.42 1iylB1 LEU 336 HG 0.05 -0.07 -0.27 -0.04 1.64 1.32 1iylB1 LEU 336 HD13 -0.09 0.07 -0.18 -0.04 0.93 0.69 1iylB1 LEU 336 HD23 0.02 -0.01 -0.12 -0.04 0.89 0.75 1iylB1 LEU 337 H 0.15 0.51 0.14 -0.55 8.37 8.63 1iylB1 LEU 337 HA -0.12 0.16 0.84 -0.75 4.35 4.48 1iylB1 LEU 337 HB2 0.01 -0.01 -0.16 -0.04 1.64 1.44 1iylB1 LEU 337 HB3 0.39 0.03 0.13 -0.04 1.64 2.15 1iylB1 LEU 337 HG 0.02 0.05 -0.20 -0.04 1.64 1.47 1iylB1 LEU 337 HD13 -1.03 -0.00 -0.04 -0.04 0.93 -0.18 1iylB1 LEU 337 HD23 -0.07 -0.02 -0.08 -0.04 0.89 0.68 1iylB1 PRO 338 HA 0.00 0.13 0.54 -0.51 4.44 4.60 1iylB1 PRO 338 HB2 0.01 -0.01 -0.09 -0.04 2.28 2.15 1iylB1 PRO 338 HB3 -0.02 -0.04 -0.00 -0.04 2.02 1.92 1iylB1 PRO 338 HG2 -0.04 0.07 0.13 -0.04 2.03 2.14 1iylB1 PRO 338 HG3 -0.03 0.05 0.03 -0.04 2.03 2.04 1iylB1 PRO 338 HD2 -0.11 0.18 0.20 -0.04 3.68 3.91 1iylB1 PRO 338 HD3 -0.04 0.13 -0.09 -0.04 3.65 3.61 1iylB1 PHE 339 H 0.09 0.39 0.09 -0.55 8.34 8.36 1iylB1 PHE 339 HA -0.20 0.28 0.86 -0.75 4.62 4.80 1iylB1 PHE 339 HB2 -0.13 0.03 0.08 -0.04 3.15 3.08 1iylB1 PHE 339 HB3 -0.04 -0.06 -0.15 -0.04 3.06 2.78 1iylB1 PHE 339 HD2 -0.34 -0.11 -0.65 -0.04 7.28 6.13 1iylB1 PHE 339 HE2 -0.17 0.03 -0.10 -0.04 7.38 7.10 1iylB1 PHE 339 HZ 0.04 -0.01 -0.10 -0.04 7.32 7.21 1iylB1 THR 340 H 0.01 0.35 0.07 -0.55 8.28 8.16 1iylB1 THR 340 HA 0.05 -0.09 0.71 -0.75 4.39 4.31 1iylB1 THR 340 HB 0.08 0.15 0.15 -0.04 4.32 4.65 1iylB1 THR 340 HG23 0.10 -0.03 0.03 -0.04 1.22 1.28 1iylB1 VAL 341 H 0.02 -0.08 -0.46 -0.55 8.24 7.18 1iylB1 VAL 341 HA -0.14 0.01 0.31 -0.75 4.13 3.56 1iylB1 VAL 341 HB -0.01 -0.10 -0.30 -0.04 2.12 1.67 1iylB1 VAL 341 HG13 -0.17 -0.01 -0.25 -0.04 0.97 0.50 1iylB1 VAL 341 HG23 0.03 0.03 -0.04 -0.04 0.95 0.94 1iylB1 LEU 342 H -0.23 0.25 0.18 -0.55 8.37 8.03 1iylB1 LEU 342 HA -0.03 0.21 0.96 -0.75 4.35 4.73 1iylB1 LEU 342 HB2 -0.08 0.16 0.02 -0.04 1.64 1.69 1iylB1 LEU 342 HB3 -0.11 -0.35 0.32 -0.04 1.64 1.46 1iylB1 LEU 342 HG 0.04 0.03 -0.02 -0.04 1.64 1.65 1iylB1 LEU 342 HD13 -0.01 -0.01 -0.05 -0.04 0.93 0.81 1iylB1 LEU 342 HD23 -0.01 -0.01 -0.09 -0.04 0.89 0.74 1iylB1 ASP 343 H -0.12 0.12 0.22 -0.55 8.40 8.07 1iylB1 ASP 343 HA -0.06 0.01 0.40 -0.75 4.63 4.22 1iylB1 ASP 343 HB2 -0.11 0.09 0.33 -0.04 2.71 2.98 1iylB1 ASP 343 HB3 -0.08 -0.01 0.21 -0.04 2.70 2.78 1iylB1 ASN 344 H -0.06 0.57 0.53 -0.55 8.53 9.02 1iylB1 ASN 344 HA -0.07 -0.00 0.51 -0.75 4.76 4.44 1iylB1 ASN 344 HB2 -0.09 0.11 -0.01 -0.04 2.88 2.85 1iylB1 ASN 344 HB3 -0.09 0.10 -0.35 -0.04 2.79 2.41 1iylB1 ASN 344 HD21 -0.10 -0.09 -0.02 -0.04 7.03 6.78 1iylB1 ASN 344 HD22 -0.08 0.14 -0.04 -0.04 7.74 7.73 1iylB1 ALA 345 H -0.06 0.12 0.11 -0.55 8.40 8.02 1iylB1 ALA 345 HA -0.04 0.21 0.69 -0.75 4.34 4.44 1iylB1 ALA 345 HB3 -0.05 -0.01 0.12 -0.04 1.41 1.44 1iylB1 GLN 346 H -0.08 0.03 -0.42 -0.55 8.47 7.45 1iylB1 GLN 346 HA -0.13 0.21 0.91 -0.75 4.36 4.60 1iylB1 GLN 346 HB2 -0.17 -0.00 -0.02 -0.04 2.15 1.91 1iylB1 GLN 346 HB3 -0.21 -0.05 0.16 -0.04 2.02 1.88 1iylB1 GLN 346 HG2 -0.99 -0.08 0.10 -0.04 2.40 1.39 1iylB1 GLN 346 HG3 -0.33 0.06 0.05 -0.04 2.39 2.13 1iylB1 GLN 346 HE21 -0.13 -0.00 0.03 -0.04 6.97 6.83 1iylB1 GLN 346 HE22 -0.15 0.03 0.01 -0.04 7.69 7.53 1iylB1 HIS 347 H -0.32 0.00 0.10 -0.55 8.41 7.64 1iylB1 HIS 347 HA -0.02 0.06 0.33 -0.75 4.63 4.24 1iylB1 HIS 347 HB2 -0.04 0.06 0.07 -0.04 3.26 3.31 1iylB1 HIS 347 HB3 -0.03 -0.17 0.21 -0.04 3.20 3.17 1iylB1 HIS 347 HD2 -0.05 0.01 0.11 -0.04 6.97 7.00 1iylB1 HIS 347 HE1 -0.01 0.02 0.02 -0.04 7.75 7.74 1iylB1 ASP 348 H 0.09 -0.17 0.24 -0.55 8.40 8.02 1iylB1 ASP 348 HA 0.02 0.42 0.77 -0.75 4.63 5.08 1iylB1 ASP 348 HB2 0.03 0.02 0.14 -0.04 2.71 2.85 1iylB1 ASP 348 HB3 0.02 0.15 -0.07 -0.04 2.70 2.76 1iylB1 GLU 349 H 0.02 -0.11 0.21 -0.55 8.60 8.18 1iylB1 GLU 349 HA 0.03 0.22 0.83 -0.75 4.29 4.61 1iylB1 GLU 349 HB2 0.01 0.05 -0.07 -0.04 2.09 2.04 1iylB1 GLU 349 HB3 -0.02 0.00 0.06 -0.04 1.99 1.99 1iylB1 GLU 349 HG2 -0.02 -0.22 -0.01 -0.04 2.34 2.05 1iylB1 GLU 349 HG3 0.01 0.08 -0.10 -0.04 2.34 2.30 1iylB1 LEU 350 H -0.04 0.06 -0.08 -0.55 8.37 7.77 1iylB1 LEU 350 HA -0.12 0.00 0.40 -0.75 4.35 3.88 1iylB1 LEU 350 HB2 -0.04 0.37 0.38 -0.04 1.64 2.30 1iylB1 LEU 350 HB3 -0.04 0.04 -0.06 -0.04 1.64 1.54 1iylB1 LEU 350 HG -0.32 0.02 -0.20 -0.04 1.64 1.09 1iylB1 LEU 350 HD13 -0.17 -0.01 -0.04 -0.04 0.93 0.66 1iylB1 LEU 350 HD23 -0.20 -0.01 -0.06 -0.04 0.89 0.58 1iylB1 GLY 351 H -0.11 0.23 0.14 -0.55 8.43 8.14 1iylB1 GLY 351 HA2 -0.10 0.02 0.37 -0.51 4.01 3.79 1iylB1 GLY 351 HA3 -0.10 0.11 0.26 -0.51 4.01 3.77 1iylB1 ILE 352 H -0.19 0.13 -0.00 -0.55 8.25 7.64 1iylB1 ILE 352 HA -0.41 0.30 0.96 -0.75 4.18 4.28 1iylB1 ILE 352 HB -0.54 0.20 0.15 -0.04 1.89 1.66 1iylB1 ILE 352 HG12 -0.58 0.03 -0.26 -0.04 1.49 0.65 1iylB1 ILE 352 HG13 -0.51 0.21 -0.51 -0.04 1.21 0.35 1iylB1 ILE 352 HG23 -0.89 -0.01 -0.19 -0.04 0.93 -0.20 1iylB1 ILE 352 HD13 -1.74 -0.02 -0.09 -0.04 0.88 -1.02 1iylB1 ALA 353 H -0.45 0.39 0.26 -0.55 8.40 8.05 1iylB1 ALA 353 HA -0.37 0.20 0.72 -0.75 4.34 4.14 1iylB1 ALA 353 HB3 -0.66 -0.02 0.01 -0.04 1.41 0.70 1iylB1 TYR 354 H -0.46 0.41 0.28 -0.55 8.29 7.97 1iylB1 TYR 354 HA -0.60 0.27 0.98 -0.75 4.56 4.45 1iylB1 TYR 354 HB2 -1.72 -0.07 0.15 -0.04 3.06 1.39 1iylB1 TYR 354 HB3 -0.64 0.02 -0.07 -0.04 2.98 2.25 1iylB1 TYR 354 HD2 -0.29 0.06 -0.06 -0.04 7.15 6.82 1iylB1 TYR 354 HE2 -0.02 0.02 -0.01 -0.04 6.85 6.79 1iylB1 LEU 355 H -0.31 0.82 0.35 -0.55 8.37 8.69 1iylB1 LEU 355 HA 0.36 0.03 0.57 -0.75 4.35 4.55 1iylB1 LEU 355 HB2 0.75 -0.02 0.08 -0.04 1.64 2.41 1iylB1 LEU 355 HB3 0.26 -0.07 0.28 -0.04 1.64 2.07 1iylB1 LEU 355 HG 0.46 0.14 -0.18 -0.04 1.64 2.01 1iylB1 LEU 355 HD13 0.44 0.03 -0.05 -0.04 0.93 1.31 1iylB1 LEU 355 HD23 0.43 -0.04 -0.06 -0.04 0.89 1.18 1iylB1 PHE 356 H 0.41 0.62 0.57 -0.55 8.34 9.38 1iylB1 PHE 356 HA -0.01 0.09 0.57 -0.75 4.62 4.50 1iylB1 PHE 356 HB2 0.20 -0.05 -0.17 -0.04 3.15 3.09 1iylB1 PHE 356 HB3 0.16 -0.13 0.04 -0.04 3.06 3.08 1iylB1 PHE 356 HD2 -0.01 0.02 -0.11 -0.04 7.28 7.14 1iylB1 PHE 356 HE2 0.10 0.11 0.01 -0.04 7.38 7.55 1iylB1 PHE 356 HZ -0.40 -0.01 -0.01 -0.04 7.32 6.86 1iylB1 TYR 357 H 0.11 0.11 0.07 -0.55 8.29 8.03 1iylB1 TYR 357 HA -0.10 0.14 0.70 -0.75 4.56 4.55 1iylB1 TYR 357 HB2 -0.07 -0.02 0.03 -0.04 3.06 2.96 1iylB1 TYR 357 HB3 0.02 0.03 -0.06 -0.04 2.98 2.93 1iylB1 TYR 357 HD2 -0.34 0.01 -0.02 -0.04 7.15 6.76 1iylB1 TYR 357 HE2 0.07 0.18 -0.03 -0.04 6.85 7.03 1iylB1 TYR 358 H -0.25 0.29 0.22 -0.55 8.29 8.00 1iylB1 TYR 358 HA -0.56 0.22 0.75 -0.75 4.56 4.21 1iylB1 TYR 358 HB2 0.08 0.02 0.11 -0.04 3.06 3.23 1iylB1 TYR 358 HB3 0.07 -0.02 -0.02 -0.04 2.98 2.96 1iylB1 TYR 358 HD2 0.28 0.05 -0.34 -0.04 7.15 7.11 1iylB1 TYR 358 HE2 0.39 0.01 -0.07 -0.04 6.85 7.14 1iylB1 ALA 359 H 0.22 0.86 0.35 -0.55 8.40 9.28 1iylB1 ALA 359 HA 0.23 0.03 0.52 -0.75 4.34 4.37 1iylB1 ALA 359 HB3 0.42 0.04 -0.10 -0.04 1.41 1.72 1iylB1 SER 360 H -0.35 0.21 0.06 -0.55 8.46 7.84 1iylB1 SER 360 HA 0.13 0.52 1.08 -0.75 4.49 5.46 1iylB1 SER 360 HB2 0.15 0.00 -0.08 -0.04 3.95 3.98 1iylB1 SER 360 HB3 0.16 -0.03 0.08 -0.04 3.93 4.10 1iylB1 ASP 361 H 0.15 0.64 0.29 -0.55 8.40 8.93 1iylB1 ASP 361 HA 0.59 0.06 0.37 -0.75 4.63 4.89 1iylB1 ASP 361 HB2 0.07 0.00 0.06 -0.04 2.71 2.80 1iylB1 ASP 361 HB3 0.14 0.08 0.19 -0.04 2.70 3.07 1iylB1 SER 362 H 0.10 0.11 -0.48 -0.55 8.46 7.65 1iylB1 SER 362 HA -0.03 -0.01 0.33 -0.75 4.49 4.02 1iylB1 SER 362 HB2 0.10 -0.01 -0.10 -0.04 3.95 3.90 1iylB1 SER 362 HB3 0.07 -0.01 -0.00 -0.04 3.93 3.95 1iylB1 PHE 363 H 0.24 0.66 -0.37 -0.55 8.34 8.32 1iylB1 PHE 363 HA -0.63 -0.10 0.28 -0.75 4.62 3.41 1iylB1 PHE 363 HB2 -0.76 -0.01 0.04 -0.04 3.15 2.37 1iylB1 PHE 363 HB3 -0.53 0.00 0.10 -0.04 3.06 2.59 1iylB1 PHE 363 HD2 -0.17 0.02 -0.14 -0.04 7.28 6.95 1iylB1 PHE 363 HE2 -0.00 -0.04 -0.00 -0.04 7.38 7.29 1iylB1 PHE 363 HZ 0.03 -0.01 -0.04 -0.04 7.32 7.27 1iylB1 GLU 364 H -1.31 0.43 -0.28 -0.55 8.60 6.89 1iylB1 GLU 364 HA -0.46 0.02 0.43 -0.75 4.29 3.52 1iylB1 GLU 364 HB2 -0.99 -0.02 0.11 -0.04 2.09 1.15 1iylB1 GLU 364 HB3 -0.49 -0.06 0.12 -0.04 1.99 1.52 1iylB1 GLU 364 HG2 -0.20 -0.05 -0.02 -0.04 2.34 2.02 1iylB1 GLU 364 HG3 -0.19 -0.01 -0.23 -0.04 2.34 1.87 1iylB1 LYS 365 H -0.21 -0.00 -0.02 -0.55 8.42 7.63 1iylB1 LYS 365 HA -0.06 0.01 0.36 -0.75 4.32 3.88 1iylB1 LYS 365 HB2 0.01 -0.07 -0.04 -0.04 1.87 1.73 1iylB1 LYS 365 HB3 -0.01 -0.05 0.14 -0.04 1.79 1.82 1iylB1 LYS 365 HG2 -0.11 0.03 0.19 -0.04 1.46 1.53 1iylB1 LYS 365 HG3 -0.02 -0.09 0.06 -0.04 1.46 1.37 1iylB1 LYS 365 HD2 -0.07 0.03 0.03 -0.04 1.69 1.64 1iylB1 LYS 365 HD3 -0.07 -0.01 -0.01 -0.04 1.68 1.54 1iylB1 LYS 365 HE2 -0.02 0.00 0.03 -0.04 2.99 2.97 1iylB1 LYS 365 HE3 -0.02 0.01 0.00 -0.04 2.99 2.94 1iylB1 PRO 366 HA 0.06 0.21 0.62 -0.51 4.44 4.82 1iylB1 PRO 366 HB2 0.03 0.01 0.05 -0.04 2.28 2.34 1iylB1 PRO 366 HB3 0.02 0.07 0.13 -0.04 2.02 2.20 1iylB1 PRO 366 HG2 0.02 -0.02 0.06 -0.04 2.03 2.05 1iylB1 PRO 366 HG3 0.01 0.06 0.08 -0.04 2.03 2.14 1iylB1 PRO 366 HD2 0.00 0.04 0.24 -0.04 3.68 3.92 1iylB1 PRO 366 HD3 -0.01 0.18 0.19 -0.04 3.65 3.97 1iylB1 ASN 367 H 0.05 0.13 -0.18 -0.55 8.53 7.99 1iylB1 ASN 367 HA 0.06 0.14 0.50 -0.75 4.76 4.71 1iylB1 ASN 367 HB2 0.04 -0.03 0.10 -0.04 2.88 2.95 1iylB1 ASN 367 HB3 0.04 0.03 0.04 -0.04 2.79 2.86 1iylB1 ASN 367 HD21 0.05 -0.00 -0.08 -0.04 7.03 6.95 1iylB1 ASN 367 HD22 0.04 -0.01 -0.02 -0.04 7.74 7.71 1iylB1 TYR 368 H 0.23 0.36 -0.86 -0.55 8.29 7.47 1iylB1 TYR 368 HA 0.09 -0.03 0.07 -0.75 4.56 3.94 1iylB1 TYR 368 HB2 0.12 0.47 0.03 -0.04 3.06 3.65 1iylB1 TYR 368 HB3 0.19 -0.14 0.09 -0.04 2.98 3.08 1iylB1 TYR 368 HD2 0.26 -0.03 -0.06 -0.04 7.15 7.27 1iylB1 TYR 368 HE2 -0.05 -0.03 -0.02 -0.04 6.85 6.70 1iylB1 LYS 369 H 0.19 0.21 -0.11 -0.55 8.42 8.16 1iylB1 LYS 369 HA -0.12 0.03 0.23 -0.75 4.32 3.71 1iylB1 LYS 369 HB2 -0.05 0.06 0.10 -0.04 1.87 1.95 1iylB1 LYS 369 HB3 -0.01 -0.12 0.08 -0.04 1.79 1.70 1iylB1 LYS 369 HG2 -0.09 0.03 0.01 -0.04 1.46 1.36 1iylB1 LYS 369 HG3 -0.06 0.01 -0.15 -0.04 1.46 1.23 1iylB1 LYS 369 HD2 -0.09 0.04 -0.07 -0.04 1.69 1.53 1iylB1 LYS 369 HD3 -0.31 -0.08 0.04 -0.04 1.68 1.29 1iylB1 LYS 369 HE2 -0.12 -0.04 0.03 -0.04 2.99 2.82 1iylB1 LYS 369 HE3 -0.24 0.15 0.14 -0.04 2.99 3.01 1iylB1 LYS 370 H 0.00 0.10 -0.13 -0.55 8.42 7.84 1iylB1 LYS 370 HA -0.01 0.01 0.31 -0.75 4.32 3.87 1iylB1 LYS 370 HB2 -0.00 0.00 0.08 -0.04 1.87 1.91 1iylB1 LYS 370 HB3 0.02 0.01 0.06 -0.04 1.79 1.84 1iylB1 LYS 370 HG2 0.01 0.01 -0.25 -0.04 1.46 1.19 1iylB1 LYS 370 HG3 -0.00 -0.01 -0.02 -0.04 1.46 1.39 1iylB1 LYS 370 HD2 -0.00 0.02 -0.01 -0.04 1.69 1.66 1iylB1 LYS 370 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.62 1iylB1 LYS 370 HE2 0.00 0.01 -0.03 -0.04 2.99 2.92 1iylB1 LYS 370 HE3 0.00 0.01 -0.02 -0.04 2.99 2.94 1iylB1 ARG 371 H 0.04 0.71 -0.19 -0.55 8.46 8.46 1iylB1 ARG 371 HA 0.02 -0.08 0.37 -0.75 4.34 3.90 1iylB1 ARG 371 HB2 0.07 -0.04 0.01 -0.04 1.90 1.91 1iylB1 ARG 371 HB3 0.12 0.15 0.16 -0.04 1.80 2.19 1iylB1 ARG 371 HG2 0.10 -0.10 -0.10 -0.04 1.67 1.53 1iylB1 ARG 371 HG3 0.10 -0.02 -0.23 -0.04 1.67 1.47 1iylB1 ARG 371 HD2 0.04 -0.04 -0.06 -0.04 3.22 3.12 1iylB1 ARG 371 HD3 0.05 0.02 -0.01 -0.04 3.22 3.23 1iylB1 LEU 372 H -0.02 0.79 0.03 -0.55 8.37 8.62 1iylB1 LEU 372 HA -0.05 -0.10 0.25 -0.75 4.35 3.69 1iylB1 LEU 372 HB2 -0.27 -0.05 -0.05 -0.04 1.64 1.23 1iylB1 LEU 372 HB3 -0.17 0.18 -0.01 -0.04 1.64 1.61 1iylB1 LEU 372 HG -0.18 0.01 -0.33 -0.04 1.64 1.10 1iylB1 LEU 372 HD13 -0.25 -0.03 -0.08 -0.04 0.93 0.53 1iylB1 LEU 372 HD23 0.16 -0.02 -0.16 -0.04 0.89 0.83 1iylB1 ASN 373 H -0.06 0.55 -0.28 -0.55 8.53 8.20 1iylB1 ASN 373 HA -0.13 -0.02 0.34 -0.75 4.76 4.20 1iylB1 ASN 373 HB2 -0.03 0.23 0.14 -0.04 2.88 3.17 1iylB1 ASN 373 HB3 -0.03 -0.01 -0.03 -0.04 2.79 2.68 1iylB1 ASN 373 HD21 0.07 -0.03 -0.01 -0.04 7.03 7.02 1iylB1 ASN 373 HD22 0.08 0.06 0.01 -0.04 7.74 7.85 1iylB1 GLU 374 H -0.05 0.58 -0.03 -0.55 8.60 8.55 1iylB1 GLU 374 HA -0.06 -0.00 0.41 -0.75 4.29 3.88 1iylB1 GLU 374 HB2 -0.01 0.22 0.19 -0.04 2.09 2.44 1iylB1 GLU 374 HB3 -0.00 -0.11 -0.01 -0.04 1.99 1.82 1iylB1 GLU 374 HG2 -0.02 -0.03 0.06 -0.04 2.34 2.31 1iylB1 GLU 374 HG3 -0.01 0.11 0.07 -0.04 2.34 2.48 1iylB1 LEU 375 H -0.08 0.40 -0.24 -0.55 8.37 7.91 1iylB1 LEU 375 HA 0.02 -0.04 0.24 -0.75 4.35 3.82 1iylB1 LEU 375 HB2 0.01 -0.05 -0.01 -0.04 1.64 1.54 1iylB1 LEU 375 HB3 -0.16 0.14 0.00 -0.04 1.64 1.58 1iylB1 LEU 375 HG 0.18 0.03 -0.20 -0.04 1.64 1.61 1iylB1 LEU 375 HD13 0.30 -0.02 -0.13 -0.04 0.93 1.04 1iylB1 LEU 375 HD23 0.14 -0.06 -0.13 -0.04 0.89 0.80 1iylB1 ILE 376 H -0.37 0.50 -0.24 -0.55 8.25 7.59 1iylB1 ILE 376 HA -0.69 0.04 0.59 -0.75 4.18 3.36 1iylB1 ILE 376 HB -0.59 0.08 0.09 -0.04 1.89 1.42 1iylB1 ILE 376 HG12 -1.14 0.03 -0.16 -0.04 1.49 0.18 1iylB1 ILE 376 HG13 -3.81 -0.04 -0.14 -0.04 1.21 -2.82 1iylB1 ILE 376 HG23 -0.35 0.01 -0.20 -0.04 0.93 0.35 1iylB1 ILE 376 HD13 -0.91 -0.00 -0.12 -0.04 0.88 -0.19 1iylB1 THR 377 H -0.24 1.03 0.17 -0.55 8.28 8.69 1iylB1 THR 377 HA -0.19 0.08 0.37 -0.75 4.39 3.88 1iylB1 THR 377 HB -0.11 -0.02 0.16 -0.04 4.32 4.31 1iylB1 THR 377 HG23 -0.08 -0.01 -0.10 -0.04 1.22 0.99 1iylB1 ASP 378 H -0.17 0.86 -0.13 -0.55 8.40 8.42 1iylB1 ASP 378 HA -0.06 -0.05 0.30 -0.75 4.63 4.07 1iylB1 ASP 378 HB2 -0.01 0.25 0.05 -0.04 2.71 2.97 1iylB1 ASP 378 HB3 0.14 0.02 -0.15 -0.04 2.70 2.67 1iylB1 ALA 379 H -0.64 0.29 -0.51 -0.55 8.40 6.99 1iylB1 ALA 379 HA -0.35 -0.04 0.22 -0.75 4.34 3.42 1iylB1 ALA 379 HB3 -0.88 0.09 0.06 -0.04 1.41 0.63 1iylB1 LEU 380 H -0.47 0.53 -0.18 -0.55 8.37 7.70 1iylB1 LEU 380 HA -0.43 -0.10 0.23 -0.75 4.35 3.30 1iylB1 LEU 380 HB2 -0.24 0.31 0.15 -0.04 1.64 1.82 1iylB1 LEU 380 HB3 -0.23 -0.00 -0.02 -0.04 1.64 1.35 1iylB1 LEU 380 HG -0.49 0.03 -0.02 -0.04 1.64 1.12 1iylB1 LEU 380 HD13 -0.17 0.00 0.01 -0.04 0.93 0.72 1iylB1 LEU 380 HD23 -0.52 -0.02 -0.06 -0.04 0.89 0.25 1iylB1 ILE 381 H -0.15 0.40 -0.45 -0.55 8.25 7.51 1iylB1 ILE 381 HA -0.09 0.07 0.31 -0.75 4.18 3.72 1iylB1 ILE 381 HB -0.04 0.02 0.04 -0.04 1.89 1.88 1iylB1 ILE 381 HG12 -0.07 -0.00 -0.12 -0.04 1.49 1.26 1iylB1 ILE 381 HG13 -0.10 0.33 0.02 -0.04 1.21 1.42 1iylB1 ILE 381 HG23 -0.04 -0.01 -0.52 -0.04 0.93 0.33 1iylB1 ILE 381 HD13 -0.03 -0.03 -0.07 -0.04 0.88 0.71 1iylB1 THR 382 H -0.04 0.57 0.04 -0.55 8.28 8.30 1iylB1 THR 382 HA -0.07 -0.01 0.27 -0.75 4.39 3.82 1iylB1 THR 382 HB 0.06 -0.05 -0.03 -0.04 4.32 4.26 1iylB1 THR 382 HG23 0.09 0.05 -0.06 -0.04 1.22 1.26 1iylB1 SER 383 H -0.02 0.55 -0.52 -0.55 8.46 7.92 1iylB1 SER 383 HA 0.51 -0.01 0.26 -0.75 4.49 4.50 1iylB1 SER 383 HB2 -0.02 -0.15 -0.05 -0.04 3.95 3.68 1iylB1 SER 383 HB3 -0.08 0.16 -0.08 -0.04 3.93 3.89 1iylB1 LYS 384 H -0.11 0.59 -0.18 -0.55 8.42 8.17 1iylB1 LYS 384 HA -0.06 -0.06 0.36 -0.75 4.32 3.81 1iylB1 LYS 384 HB2 -0.10 0.14 0.08 -0.04 1.87 1.96 1iylB1 LYS 384 HB3 -0.06 -0.07 0.06 -0.04 1.79 1.68 1iylB1 LYS 384 HG2 -0.07 -0.10 0.05 -0.04 1.46 1.31 1iylB1 LYS 384 HG3 -0.08 0.20 0.15 -0.04 1.46 1.69 1iylB1 LYS 384 HD2 -0.04 -0.09 0.05 -0.04 1.69 1.56 1iylB1 LYS 384 HD3 -0.05 0.03 0.04 -0.04 1.68 1.66 1iylB1 LYS 384 HE2 -0.05 0.00 -0.01 -0.04 2.99 2.89 1iylB1 LYS 384 HE3 -0.05 -0.11 0.05 -0.04 2.99 2.84 1iylB1 LYS 385 H -0.37 0.39 -0.43 -0.55 8.42 7.46 1iylB1 LYS 385 HA -0.15 0.03 0.40 -0.75 4.32 3.84 1iylB1 LYS 385 HB2 -0.24 -0.00 0.08 -0.04 1.87 1.67 1iylB1 LYS 385 HB3 -0.69 0.15 0.06 -0.04 1.79 1.26 1iylB1 LYS 385 HG2 -0.10 -0.03 0.16 -0.04 1.46 1.45 1iylB1 LYS 385 HG3 -0.08 -0.03 0.11 -0.04 1.46 1.42 1iylB1 LYS 385 HD2 -0.06 0.01 0.04 -0.04 1.69 1.64 1iylB1 LYS 385 HD3 -0.01 -0.06 0.05 -0.04 1.68 1.62 1iylB1 LYS 385 HE2 -0.07 0.06 0.02 -0.04 2.99 2.96 1iylB1 LYS 385 HE3 -0.01 -0.04 0.04 -0.04 2.99 2.94 1iylB1 PHE 386 H -0.11 0.09 -0.97 -0.55 8.34 6.80 1iylB1 PHE 386 HA 0.04 0.14 0.92 -0.75 4.62 4.97 1iylB1 PHE 386 HB2 0.04 0.05 0.09 -0.04 3.15 3.28 1iylB1 PHE 386 HB3 0.05 -0.09 0.02 -0.04 3.06 2.99 1iylB1 PHE 386 HD2 0.11 -0.02 -0.03 -0.04 7.28 7.30 1iylB1 PHE 386 HE2 0.25 -0.07 -0.21 -0.04 7.38 7.30 1iylB1 PHE 386 HZ 0.36 -0.06 -0.12 -0.04 7.32 7.46 1iylB1 GLY 387 H 0.06 0.17 0.17 -0.55 8.43 8.28 1iylB1 GLY 387 HA2 0.01 0.06 0.31 -0.51 4.01 3.89 1iylB1 GLY 387 HA3 0.04 0.16 0.94 -0.51 4.01 4.64 1iylB1 VAL 388 H 0.06 0.15 0.02 -0.55 8.24 7.92 1iylB1 VAL 388 HA -0.07 -0.13 0.27 -0.75 4.13 3.45 1iylB1 VAL 388 HB -0.03 0.07 -0.17 -0.04 2.12 1.94 1iylB1 VAL 388 HG13 -0.12 -0.07 -0.20 -0.04 0.97 0.54 1iylB1 VAL 388 HG23 0.04 0.02 -0.08 -0.04 0.95 0.88 1iylB1 ASP 389 H -0.14 0.49 0.25 -0.55 8.40 8.45 1iylB1 ASP 389 HA -0.08 0.19 0.90 -0.75 4.63 4.88 1iylB1 ASP 389 HB2 -0.16 0.08 0.04 -0.04 2.71 2.64 1iylB1 ASP 389 HB3 -0.12 -0.09 0.19 -0.04 2.70 2.65 1iylB1 VAL 390 H -0.16 0.17 0.12 -0.55 8.24 7.82 1iylB1 VAL 390 HA -0.14 0.12 0.37 -0.75 4.13 3.73 1iylB1 VAL 390 HB -0.16 0.07 0.03 -0.04 2.12 2.02 1iylB1 VAL 390 HG13 -0.37 0.01 -0.10 -0.04 0.97 0.47 1iylB1 VAL 390 HG23 -0.10 0.02 -0.11 -0.04 0.95 0.72 1iylB1 PHE 391 H -0.09 0.40 0.19 -0.55 8.34 8.29 1iylB1 PHE 391 HA -0.32 0.06 0.95 -0.75 4.62 4.55 1iylB1 PHE 391 HB2 -0.27 0.05 -0.03 -0.04 3.15 2.85 1iylB1 PHE 391 HB3 -0.33 0.04 -0.04 -0.04 3.06 2.70 1iylB1 PHE 391 HD2 -0.11 -0.01 -0.23 -0.04 7.28 6.89 1iylB1 PHE 391 HE2 -0.43 -0.01 -0.16 -0.04 7.38 6.74 1iylB1 PHE 391 HZ 0.02 -0.00 -0.16 -0.04 7.32 7.13 1iylB1 ASN 392 H -1.01 0.34 0.17 -0.55 8.53 7.49 1iylB1 ASN 392 HA -0.01 0.50 1.03 -0.75 4.76 5.52 1iylB1 ASN 392 HB2 -0.83 0.20 0.07 -0.04 2.88 2.28 1iylB1 ASN 392 HB3 -0.27 -0.07 0.05 -0.04 2.79 2.46 1iylB1 ASN 392 HD21 -0.17 -0.06 -0.15 -0.04 7.03 6.61 1iylB1 ASN 392 HD22 -0.54 0.04 -0.15 -0.04 7.74 7.04 1iylB1 CYS 393 H 0.01 0.53 0.40 -0.55 8.50 8.89 1iylB1 CYS 393 HA 0.01 0.12 0.52 -0.75 4.58 4.47 1iylB1 CYS 393 HB2 0.14 -0.03 0.18 -0.04 2.97 3.22 1iylB1 CYS 393 HB3 0.27 0.06 -0.11 -0.04 2.97 3.16 1iylB1 LEU 394 H 0.03 0.21 0.15 -0.55 8.37 8.22 1iylB1 LEU 394 HA -0.03 0.45 1.06 -0.75 4.35 5.07 1iylB1 LEU 394 HB2 0.03 0.02 0.02 -0.04 1.64 1.66 1iylB1 LEU 394 HB3 0.03 -0.14 0.04 -0.04 1.64 1.54 1iylB1 LEU 394 HG -0.05 -0.01 -0.30 -0.04 1.64 1.24 1iylB1 LEU 394 HD13 0.04 0.01 -0.11 -0.04 0.93 0.83 1iylB1 LEU 394 HD23 -0.12 0.03 -0.22 -0.04 0.89 0.54 1iylB1 THR 395 H 0.00 0.20 0.22 -0.55 8.28 8.15 1iylB1 THR 395 HA -0.05 0.04 0.29 -0.75 4.39 3.92 1iylB1 THR 395 HB 0.04 0.41 -0.01 -0.04 4.32 4.72 1iylB1 THR 395 HG23 -0.00 -0.04 0.02 -0.04 1.22 1.15 1iylB1 CYS 396 H 0.01 -0.08 -0.75 -0.55 8.50 7.14 1iylB1 CYS 396 HA 0.01 0.11 0.53 -0.75 4.58 4.48 1iylB1 CYS 396 HB2 -0.07 -0.11 0.22 -0.04 2.97 2.97 1iylB1 CYS 396 HB3 -0.05 0.04 0.03 -0.04 2.97 2.95 1iylB1 GLN 397 H -0.01 0.22 0.13 -0.55 8.47 8.27 1iylB1 GLN 397 HA -0.07 0.29 0.32 -0.75 4.36 4.15 1iylB1 GLN 397 HB2 0.02 -0.00 -0.27 -0.04 2.15 1.85 1iylB1 GLN 397 HB3 0.17 -0.59 0.29 -0.04 2.02 1.85 1iylB1 GLN 397 HG2 -0.30 -0.01 0.03 -0.04 2.40 2.07 1iylB1 GLN 397 HG3 -0.32 0.10 0.02 -0.04 2.39 2.16 1iylB1 GLN 397 HE21 -0.57 0.15 0.10 -0.04 6.97 6.61 1iylB1 GLN 397 HE22 -0.82 -0.01 0.04 -0.04 7.69 6.86 1iylB1 ASP 398 H 0.31 -0.04 0.28 -0.55 8.40 8.41 1iylB1 ASP 398 HA 0.16 0.14 0.85 -0.75 4.63 5.03 1iylB1 ASP 398 HB2 0.61 0.05 -0.07 -0.04 2.71 3.26 1iylB1 ASP 398 HB3 0.50 -0.01 -0.10 -0.04 2.70 3.05 1iylB1 ASN 399 H 0.18 0.00 0.18 -0.55 8.53 8.35 1iylB1 ASN 399 HA -1.25 0.00 0.26 -0.75 4.76 3.02 1iylB1 ASN 399 HB2 -0.13 0.28 0.04 -0.04 2.88 3.03 1iylB1 ASN 399 HB3 -0.40 -0.03 -0.11 -0.04 2.79 2.21 1iylB1 ASN 399 HD21 0.30 0.07 0.03 -0.04 7.03 7.39 1iylB1 ASN 399 HD22 0.04 -0.02 -0.06 -0.04 7.74 7.67 1iylB1 THR 400 H -0.12 0.19 -0.68 -0.55 8.28 7.12 1iylB1 THR 400 HA -0.20 0.01 0.39 -0.75 4.39 3.85 1iylB1 THR 400 HB 0.04 -0.03 0.00 -0.04 4.32 4.29 1iylB1 THR 400 HG23 -0.03 -0.01 0.13 -0.04 1.22 1.27 1iylB1 TYR 401 H 0.07 0.73 0.02 -0.55 8.29 8.56 1iylB1 TYR 401 HA -0.07 -0.04 0.48 -0.75 4.56 4.17 1iylB1 TYR 401 HB2 -0.01 0.17 0.12 -0.04 3.06 3.30 1iylB1 TYR 401 HB3 -0.09 0.00 -0.07 -0.04 2.98 2.77 1iylB1 TYR 401 HD2 -0.10 -0.13 0.05 -0.04 7.15 6.93 1iylB1 TYR 401 HE2 0.20 0.04 -0.09 -0.04 6.85 6.95 1iylB1 PHE 402 H -0.67 0.27 -0.37 -0.55 8.34 7.02 1iylB1 PHE 402 HA -0.07 0.17 0.86 -0.75 4.62 4.83 1iylB1 PHE 402 HB2 -0.11 -0.01 0.04 -0.04 3.15 3.04 1iylB1 PHE 402 HB3 -0.12 -0.05 -0.20 -0.04 3.06 2.65 1iylB1 PHE 402 HD2 -0.19 -0.02 -0.26 -0.04 7.28 6.77 1iylB1 PHE 402 HE2 -0.41 -0.02 -0.18 -0.04 7.38 6.72 1iylB1 PHE 402 HZ -0.17 -0.00 -0.08 -0.04 7.32 7.03 1iylB1 LEU 403 H -0.33 0.30 -0.24 -0.55 8.37 7.55 1iylB1 LEU 403 HA -0.44 0.11 0.30 -0.75 4.35 3.57 1iylB1 LEU 403 HB2 -0.17 0.00 0.18 -0.04 1.64 1.62 1iylB1 LEU 403 HB3 -0.09 0.02 -0.00 -0.04 1.64 1.52 1iylB1 LEU 403 HG -0.55 0.30 -0.32 -0.04 1.64 1.03 1iylB1 LEU 403 HD13 -0.14 -0.02 -0.11 -0.04 0.93 0.62 1iylB1 LEU 403 HD23 -0.58 -0.00 -0.23 -0.04 0.89 0.03 1iylB1 LYS 404 H -0.03 0.15 0.03 -0.55 8.42 8.01 1iylB1 LYS 404 HA 0.07 0.07 0.36 -0.75 4.32 4.07 1iylB1 LYS 404 HB2 0.00 0.00 0.12 -0.04 1.87 1.95 1iylB1 LYS 404 HB3 -0.01 -0.04 0.08 -0.04 1.79 1.78 1iylB1 LYS 404 HG2 0.02 0.05 -0.07 -0.04 1.46 1.42 1iylB1 LYS 404 HG3 0.00 -0.00 0.00 -0.04 1.46 1.43 1iylB1 LYS 404 HD2 -0.00 0.02 -0.22 -0.04 1.69 1.45 1iylB1 LYS 404 HD3 -0.01 0.02 -0.08 -0.04 1.68 1.57 1iylB1 LYS 404 HE2 -0.02 0.00 -0.01 -0.04 2.99 2.92 1iylB1 LYS 404 HE3 -0.03 -0.03 0.00 -0.04 2.99 2.89 1iylB1 ASP 405 H 0.03 0.06 -0.34 -0.55 8.40 7.60 1iylB1 ASP 405 HA 0.02 0.04 0.35 -0.75 4.63 4.29 1iylB1 ASP 405 HB2 0.06 0.05 -0.02 -0.04 2.71 2.75 1iylB1 ASP 405 HB3 0.02 -0.00 -0.00 -0.04 2.70 2.67 1iylB1 CYS 406 H 0.17 0.43 -0.19 -0.55 8.50 8.36 1iylB1 CYS 406 HA 0.07 0.06 0.60 -0.75 4.58 4.56 1iylB1 CYS 406 HB2 0.45 0.20 0.06 -0.04 2.97 3.65 1iylB1 CYS 406 HB3 0.24 -0.02 0.03 -0.04 2.97 3.18 1iylB1 LYS 407 H 0.16 0.30 -0.62 -0.55 8.42 7.71 1iylB1 LYS 407 HA 0.15 -0.02 0.34 -0.75 4.32 4.04 1iylB1 LYS 407 HB2 0.12 0.21 -0.11 -0.04 1.87 2.05 1iylB1 LYS 407 HB3 0.24 -0.10 0.05 -0.04 1.79 1.93 1iylB1 LYS 407 HG2 0.06 -0.06 0.00 -0.04 1.46 1.42 1iylB1 LYS 407 HG3 0.05 0.11 -0.16 -0.04 1.46 1.41 1iylB1 LYS 407 HD2 -0.04 -0.07 -0.03 -0.04 1.69 1.51 1iylB1 LYS 407 HD3 0.01 0.12 -0.07 -0.04 1.68 1.70 1iylB1 LYS 407 HE2 0.06 -0.00 -0.09 -0.04 2.99 2.91 1iylB1 LYS 407 HE3 -0.06 -0.06 -0.06 -0.04 2.99 2.77 1iylB1 PHE 408 H 0.31 0.06 -0.08 -0.55 8.34 8.08 1iylB1 PHE 408 HA 0.04 0.37 0.87 -0.75 4.62 5.15 1iylB1 PHE 408 HB2 0.02 -0.18 -0.14 -0.04 3.15 2.81 1iylB1 PHE 408 HB3 0.01 -0.08 -0.20 -0.04 3.06 2.75 1iylB1 PHE 408 HD2 0.05 -0.02 -0.52 -0.04 7.28 6.74 1iylB1 PHE 408 HE2 0.14 -0.02 -0.32 -0.04 7.38 7.14 1iylB1 PHE 408 HZ 0.02 -0.05 -0.23 -0.04 7.32 7.02 1iylB1 GLY 409 H 0.12 0.64 0.22 -0.55 8.43 8.86 1iylB1 GLY 409 HA2 0.11 0.13 0.97 -0.51 4.01 4.71 1iylB1 GLY 409 HA3 0.10 0.03 0.27 -0.51 4.01 3.90 1iylB1 SER 410 H 0.07 0.11 0.10 -0.55 8.46 8.19 1iylB1 SER 410 HA 0.01 0.10 0.48 -0.75 4.49 4.33 1iylB1 SER 410 HB2 0.02 0.02 0.15 -0.04 3.95 4.10 1iylB1 SER 410 HB3 -0.00 0.08 0.08 -0.04 3.93 4.05 1iylB1 GLY 411 H -0.05 0.79 0.27 -0.55 8.43 8.90 1iylB1 GLY 411 HA2 0.24 0.09 0.46 -0.51 4.01 4.29 1iylB1 GLY 411 HA3 0.24 -0.15 0.32 -0.51 4.01 3.92 1iylB1 ASP 412 H -0.06 0.01 0.15 -0.55 8.40 7.95 1iylB1 ASP 412 HA -0.11 0.22 0.70 -0.75 4.63 4.69 1iylB1 ASP 412 HB2 -0.11 -0.12 0.16 -0.04 2.71 2.61 1iylB1 ASP 412 HB3 -0.05 0.02 -0.02 -0.04 2.70 2.62 1iylB1 GLY 413 H -0.59 -0.06 0.09 -0.55 8.43 7.33 1iylB1 GLY 413 HA2 -0.10 0.09 0.40 -0.51 4.01 3.89 1iylB1 GLY 413 HA3 -0.64 0.02 0.32 -0.51 4.01 3.20 1iylB1 PHE 414 H 0.32 0.19 0.22 -0.55 8.34 8.52 1iylB1 PHE 414 HA 0.24 0.12 0.87 -0.75 4.62 5.09 1iylB1 PHE 414 HB2 0.10 -0.08 0.02 -0.04 3.15 3.16 1iylB1 PHE 414 HB3 0.10 0.07 0.17 -0.04 3.06 3.36 1iylB1 PHE 414 HD2 0.07 0.01 0.01 -0.04 7.28 7.33 1iylB1 PHE 414 HE2 0.04 -0.01 -0.03 -0.04 7.38 7.33 1iylB1 PHE 414 HZ 0.04 0.05 0.02 -0.04 7.32 7.39 1iylB1 LEU 415 H 0.30 0.38 0.13 -0.55 8.37 8.64 1iylB1 LEU 415 HA 0.15 0.25 0.84 -0.75 4.35 4.84 1iylB1 LEU 415 HB2 0.06 -0.06 -0.30 -0.04 1.64 1.30 1iylB1 LEU 415 HB3 0.13 -0.09 -0.13 -0.04 1.64 1.51 1iylB1 LEU 415 HG -0.12 0.02 -0.08 -0.04 1.64 1.42 1iylB1 LEU 415 HD13 -0.01 0.03 -0.07 -0.04 0.93 0.84 1iylB1 LEU 415 HD23 -0.13 -0.01 -0.14 -0.04 0.89 0.57 1iylB1 ASN 416 H 0.09 0.50 0.24 -0.55 8.53 8.80 1iylB1 ASN 416 HA 0.13 0.28 1.14 -0.75 4.76 5.56 1iylB1 ASN 416 HB2 0.24 0.09 -0.11 -0.04 2.88 3.06 1iylB1 ASN 416 HB3 -0.07 0.07 0.05 -0.04 2.79 2.80 1iylB1 ASN 416 HD21 0.16 -0.06 -0.20 -0.04 7.03 6.89 1iylB1 ASN 416 HD22 0.18 0.34 -0.10 -0.04 7.74 8.12 1iylB1 TYR 417 H 0.23 0.22 0.20 -0.55 8.29 8.39 1iylB1 TYR 417 HA -0.03 0.16 0.63 -0.75 4.56 4.57 1iylB1 TYR 417 HB2 -0.10 -0.11 0.08 -0.04 3.06 2.90 1iylB1 TYR 417 HB3 -0.06 -0.02 -0.01 -0.04 2.98 2.84 1iylB1 TYR 417 HD2 -0.06 -0.01 -0.17 -0.04 7.15 6.87 1iylB1 TYR 417 HE2 -0.04 0.00 -0.17 -0.04 6.85 6.59 1iylB1 TYR 418 H 0.18 0.07 0.06 -0.55 8.29 8.05 1iylB1 TYR 418 HA 0.12 0.05 0.75 -0.75 4.56 4.73 1iylB1 TYR 418 HB2 0.30 0.09 0.14 -0.04 3.06 3.55 1iylB1 TYR 418 HB3 0.18 0.03 -0.05 -0.04 2.98 3.10 1iylB1 TYR 418 HD2 0.11 0.09 -0.19 -0.04 7.15 7.12 1iylB1 TYR 418 HE2 0.08 0.15 -0.46 -0.04 6.85 6.58 1iylB1 LEU 419 H 0.12 0.18 0.10 -0.55 8.37 8.22 1iylB1 LEU 419 HA 0.10 0.14 0.69 -0.75 4.35 4.52 1iylB1 LEU 419 HB2 0.06 -0.09 0.02 -0.04 1.64 1.59 1iylB1 LEU 419 HB3 0.14 0.05 -0.12 -0.04 1.64 1.67 1iylB1 LEU 419 HG -0.17 -0.08 -0.12 -0.04 1.64 1.23 1iylB1 LEU 419 HD13 0.08 -0.00 -0.17 -0.04 0.93 0.80 1iylB1 LEU 419 HD23 0.05 0.06 -0.16 -0.04 0.89 0.81 1iylB1 PHE 420 H 0.24 0.34 0.26 -0.55 8.34 8.62 1iylB1 PHE 420 HA 0.09 0.15 0.82 -0.75 4.62 4.92 1iylB1 PHE 420 HB2 0.02 0.05 0.03 -0.04 3.15 3.21 1iylB1 PHE 420 HB3 0.03 -0.07 0.03 -0.04 3.06 3.01 1iylB1 PHE 420 HD2 0.03 0.06 -0.15 -0.04 7.28 7.18 1iylB1 PHE 420 HE2 0.03 0.01 -0.03 -0.04 7.38 7.35 1iylB1 PHE 420 HZ 0.02 -0.01 -0.02 -0.04 7.32 7.27 1iylB1 ASN 421 H -0.87 0.12 0.16 -0.55 8.53 7.40 1iylB1 ASN 421 HA -0.24 -0.02 0.38 -0.75 4.76 4.12 1iylB1 ASN 421 HB2 0.27 -0.00 -0.19 -0.04 2.88 2.92 1iylB1 ASN 421 HB3 0.22 0.10 0.40 -0.04 2.79 3.47 1iylB1 ASN 421 HD21 0.15 -0.06 0.03 -0.04 7.03 7.11 1iylB1 ASN 421 HD22 0.19 0.03 0.09 -0.04 7.74 8.01 1iylB1 TYR 422 H 0.01 0.26 -0.03 -0.55 8.29 7.97 1iylB1 TYR 422 HA 0.02 0.08 0.23 -0.75 4.56 4.13 1iylB1 TYR 422 HB2 0.10 0.22 -0.36 -0.04 3.06 2.98 1iylB1 TYR 422 HB3 0.08 -0.08 -0.23 -0.04 2.98 2.71 1iylB1 TYR 422 HD2 0.09 0.09 -0.00 -0.04 7.15 7.29 1iylB1 TYR 422 HE2 0.07 -0.00 -0.01 -0.04 6.85 6.87 1iylB1 ARG 423 H -0.83 0.25 0.09 -0.55 8.46 7.42 1iylB1 ARG 423 HA 0.00 0.10 0.55 -0.75 4.34 4.23 1iylB1 ARG 423 HB2 -0.11 0.13 -0.09 -0.04 1.90 1.78 1iylB1 ARG 423 HB3 -0.23 -0.04 -0.06 -0.04 1.80 1.42 1iylB1 ARG 423 HG2 -0.06 0.01 -0.40 -0.04 1.67 1.18 1iylB1 ARG 423 HG3 -0.07 0.04 0.00 -0.04 1.67 1.60 1iylB1 ARG 423 HD2 -0.07 -0.01 -0.07 -0.04 3.22 3.02 1iylB1 ARG 423 HD3 -0.08 0.01 -0.06 -0.04 3.22 3.05 1iylB1 THR 424 H 0.04 0.32 0.13 -0.55 8.28 8.22 1iylB1 THR 424 HA 0.13 0.12 0.51 -0.75 4.39 4.39 1iylB1 THR 424 HB 0.27 0.12 -0.06 -0.04 4.32 4.61 1iylB1 THR 424 HG23 0.19 -0.03 -0.28 -0.04 1.22 1.06 1iylB1 PHE 425 H 0.37 0.12 0.10 -0.55 8.34 8.37 1iylB1 PHE 425 HA 0.01 0.08 0.46 -0.75 4.62 4.42 1iylB1 PHE 425 HB2 0.03 -0.06 0.18 -0.04 3.15 3.26 1iylB1 PHE 425 HB3 0.02 0.11 0.04 -0.04 3.06 3.18 1iylB1 PHE 425 HD2 0.01 -0.00 0.04 -0.04 7.28 7.29 1iylB1 PHE 425 HE2 0.00 -0.01 0.01 -0.04 7.38 7.34 1iylB1 PHE 425 HZ 0.00 -0.02 0.01 -0.04 7.32 7.27 1iylB1 PRO 426 HA 0.01 -0.03 0.43 -0.51 4.44 4.35 1iylB1 PRO 426 HB2 -0.02 -0.06 0.11 -0.04 2.28 2.28 1iylB1 PRO 426 HB3 -0.03 0.25 0.26 -0.04 2.02 2.47 1iylB1 PRO 426 HG2 -0.09 -0.02 0.15 -0.04 2.03 2.03 1iylB1 PRO 426 HG3 -0.06 0.10 0.20 -0.04 2.03 2.23 1iylB1 PRO 426 HD2 -0.20 0.01 0.25 -0.04 3.68 3.70 1iylB1 PRO 426 HD3 -0.19 0.18 0.33 -0.04 3.65 3.94 1iylB1 MET 427 H -0.00 0.06 0.13 -0.55 8.47 8.11 1iylB1 MET 427 HA 0.05 0.24 0.89 -0.75 4.52 4.95 1iylB1 MET 427 HB2 -0.03 0.01 0.15 -0.04 2.15 2.24 1iylB1 MET 427 HB3 0.01 -0.30 0.38 -0.04 2.03 2.08 1iylB1 MET 427 HG2 0.03 -0.26 0.15 -0.04 2.63 2.51 1iylB1 MET 427 HG3 0.05 0.24 -0.03 -0.04 2.56 2.78 1iylB1 MET 427 HE3 0.07 -0.00 -0.10 -0.04 2.10 2.03 1iylB1 ASP 428 H 0.02 0.00 0.29 -0.55 8.40 8.16 1iylB1 ASP 428 HA 0.01 0.24 0.82 -0.75 4.63 4.95 1iylB1 ASP 428 HB2 0.03 0.07 0.09 -0.04 2.71 2.85 1iylB1 ASP 428 HB3 0.03 0.01 0.08 -0.04 2.70 2.77 1iylB1 GLY 429 H 0.02 0.19 0.14 -0.55 8.43 8.24 1iylB1 GLY 429 HA2 0.00 0.05 0.86 -0.51 4.01 4.42 1iylB1 GLY 429 HA3 0.03 0.60 0.52 -0.51 4.01 4.65 1iylB1 GLY 430 H 0.03 0.09 -0.05 -0.55 8.43 7.96 1iylB1 GLY 430 HA2 0.03 0.05 0.32 -0.51 4.01 3.91 1iylB1 GLY 430 HA3 0.02 0.30 0.48 -0.51 4.01 4.30 1iylB1 ILE 431 H 0.04 -0.09 -0.70 -0.55 8.25 6.94 1iylB1 ILE 431 HA 0.04 0.20 0.81 -0.75 4.18 4.49 1iylB1 ILE 431 HB 0.09 0.06 -0.32 -0.04 1.89 1.68 1iylB1 ILE 431 HG12 0.07 0.04 -0.19 -0.04 1.49 1.38 1iylB1 ILE 431 HG13 0.07 -0.07 -0.25 -0.04 1.21 0.92 1iylB1 ILE 431 HG23 0.08 -0.01 -0.54 -0.04 0.93 0.43 1iylB1 ILE 431 HD13 0.20 -0.02 -0.34 -0.04 0.88 0.68 1iylB1 ASP 432 H 0.04 0.42 0.06 -0.55 8.40 8.36 1iylB1 ASP 432 HA 0.03 0.04 0.43 -0.75 4.63 4.38 1iylB1 ASP 432 HB2 0.02 0.13 0.11 -0.04 2.71 2.93 1iylB1 ASP 432 HB3 0.03 0.02 0.15 -0.04 2.70 2.85 1iylB1 LYS 433 H 0.02 0.15 0.22 -0.55 8.42 8.26 1iylB1 LYS 433 HA 0.00 0.14 0.37 -0.75 4.32 4.08 1iylB1 LYS 433 HB2 0.00 -0.04 0.08 -0.04 1.87 1.87 1iylB1 LYS 433 HB3 -0.01 0.06 0.12 -0.04 1.79 1.92 1iylB1 LYS 433 HG2 0.00 0.05 0.10 -0.04 1.46 1.57 1iylB1 LYS 433 HG3 0.01 -0.07 0.17 -0.04 1.46 1.53 1iylB1 LYS 433 HD2 0.01 0.02 0.05 -0.04 1.69 1.73 1iylB1 LYS 433 HD3 0.01 -0.03 0.05 -0.04 1.68 1.66 1iylB1 LYS 433 HE2 -0.01 -0.01 0.04 -0.04 2.99 2.97 1iylB1 LYS 433 HE3 -0.01 0.04 0.06 -0.04 2.99 3.04 1iylB1 LYS 434 H 0.01 -0.11 -0.37 -0.55 8.42 7.39 1iylB1 LYS 434 HA 0.00 0.24 0.73 -0.75 4.32 4.53 1iylB1 LYS 434 HB2 0.01 -0.06 0.08 -0.04 1.87 1.86 1iylB1 LYS 434 HB3 0.01 -0.02 0.07 -0.04 1.79 1.81 1iylB1 LYS 434 HG2 0.00 0.03 -0.00 -0.04 1.46 1.44 1iylB1 LYS 434 HG3 0.01 -0.01 -0.00 -0.04 1.46 1.41 1iylB1 LYS 434 HD2 0.01 -0.01 -0.11 -0.04 1.69 1.54 1iylB1 LYS 434 HD3 0.00 0.06 -0.01 -0.04 1.68 1.70 1iylB1 LYS 434 HE2 0.00 0.02 0.00 -0.04 2.99 2.97 1iylB1 LYS 434 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.92 1iylB1 THR 435 H 0.02 -0.02 0.01 -0.55 8.28 7.74 1iylB1 THR 435 HA 0.02 0.12 0.34 -0.75 4.39 4.12 1iylB1 THR 435 HB 0.03 0.06 0.10 -0.04 4.32 4.46 1iylB1 THR 435 HG23 0.02 -0.01 0.05 -0.04 1.22 1.24 1iylB1 LYS 436 H 0.03 0.24 -0.63 -0.55 8.42 7.50 1iylB1 LYS 436 HA 0.05 0.08 0.16 -0.75 4.32 3.85 1iylB1 LYS 436 HB2 -0.00 0.07 -0.16 -0.04 1.87 1.73 1iylB1 LYS 436 HB3 0.05 0.10 -0.06 -0.04 1.79 1.85 1iylB1 LYS 436 HG2 0.17 -0.00 0.13 -0.04 1.46 1.72 1iylB1 LYS 436 HG3 -0.07 -0.02 0.01 -0.04 1.46 1.33 1iylB1 LYS 436 HD2 -0.26 -0.03 0.01 -0.04 1.69 1.36 1iylB1 LYS 436 HD3 -0.13 0.01 -0.01 -0.04 1.68 1.51 1iylB1 LYS 436 HE2 0.01 0.06 -0.05 -0.04 2.99 2.97 1iylB1 LYS 436 HE3 0.05 -0.01 0.01 -0.04 2.99 3.00 1iylB1 GLU 437 H 0.06 0.01 -0.27 -0.55 8.60 7.86 1iylB1 GLU 437 HA 0.09 0.19 0.73 -0.75 4.29 4.55 1iylB1 GLU 437 HB2 0.04 -0.07 -0.10 -0.04 2.09 1.92 1iylB1 GLU 437 HB3 0.04 -0.02 0.07 -0.04 1.99 2.04 1iylB1 GLU 437 HG2 0.04 -0.07 0.03 -0.04 2.34 2.29 1iylB1 GLU 437 HG3 0.06 0.04 0.10 -0.04 2.34 2.50 1iylB1 VAL 438 H 0.04 0.09 0.13 -0.55 8.24 7.95 1iylB1 VAL 438 HA 0.03 0.33 0.55 -0.75 4.13 4.30 1iylB1 VAL 438 HB 0.00 -0.03 0.07 -0.04 2.12 2.12 1iylB1 VAL 438 HG13 0.01 0.01 0.04 -0.04 0.97 0.98 1iylB1 VAL 438 HG23 0.02 -0.02 -0.01 -0.04 0.95 0.90 1iylB1 VAL 439 H 0.02 0.47 0.18 -0.55 8.24 8.35 1iylB1 VAL 439 HA 0.02 0.10 0.77 -0.75 4.13 4.26 1iylB1 VAL 439 HB 0.03 0.07 -0.09 -0.04 2.12 2.09 1iylB1 VAL 439 HG13 0.03 0.00 -0.30 -0.04 0.97 0.66 1iylB1 VAL 439 HG23 0.04 0.00 -0.24 -0.04 0.95 0.71 1iylB1 GLU 440 H 0.00 0.13 0.02 -0.55 8.60 8.21 1iylB1 GLU 440 HA -0.03 -0.02 0.40 -0.75 4.29 3.89 1iylB1 GLU 440 HB2 -0.01 0.01 0.16 -0.04 2.09 2.20 1iylB1 GLU 440 HB3 -0.04 0.03 0.03 -0.04 1.99 1.96 1iylB1 GLU 440 HG2 -0.03 -0.00 0.04 -0.04 2.34 2.32 1iylB1 GLU 440 HG3 -0.01 -0.04 0.04 -0.04 2.34 2.29 1iylB1 ASP 441 H -0.02 0.14 0.06 -0.55 8.40 8.03 1iylB1 ASP 441 HA 0.25 -0.14 0.32 -0.75 4.63 4.31 1iylB1 ASP 441 HB2 -0.12 0.17 -0.08 -0.04 2.71 2.65 1iylB1 ASP 441 HB3 -0.40 -0.03 0.04 -0.04 2.70 2.27 1iylB1 GLN 442 H 0.36 -0.01 -0.04 -0.55 8.47 8.24 1iylB1 GLN 442 HA 0.17 0.05 0.40 -0.75 4.36 4.23 1iylB1 GLN 442 HB2 0.09 0.32 -0.22 -0.04 2.15 2.30 1iylB1 GLN 442 HB3 0.07 -0.08 -0.10 -0.04 2.02 1.88 1iylB1 GLN 442 HG2 0.05 -0.07 -0.05 -0.04 2.40 2.28 1iylB1 GLN 442 HG3 0.05 -0.03 -0.11 -0.04 2.39 2.26 1iylB1 GLN 442 HE21 0.04 -0.01 0.01 -0.04 6.97 6.97 1iylB1 GLN 442 HE22 0.04 -0.06 -0.01 -0.04 7.69 7.63 1iylB1 THR 443 H -0.03 0.09 0.11 -0.55 8.28 7.90 1iylB1 THR 443 HA -0.02 -0.00 0.44 -0.75 4.39 4.05 1iylB1 THR 443 HB -0.15 -0.01 0.12 -0.04 4.32 4.24 1iylB1 THR 443 HG23 -0.47 0.03 -0.16 -0.04 1.22 0.58 1iylB1 SER 444 H 0.14 0.59 0.27 -0.55 8.46 8.91 1iylB1 SER 444 HA 0.04 0.13 0.86 -0.75 4.49 4.78 1iylB1 SER 444 HB2 0.06 0.02 -0.01 -0.04 3.95 3.98 1iylB1 SER 444 HB3 0.12 0.02 0.04 -0.04 3.93 4.07 1iylB1 GLY 445 H 0.05 0.06 0.30 -0.55 8.43 8.30 1iylB1 GLY 445 HA2 0.16 -0.01 0.87 -0.51 4.01 4.51 1iylB1 GLY 445 HA3 0.07 0.07 0.48 -0.51 4.01 4.12 1iylB1 ILE 446 H -0.02 0.06 0.16 -0.55 8.25 7.90 1iylB1 ILE 446 HA -0.13 0.06 0.44 -0.75 4.18 3.80 1iylB1 ILE 446 HB -0.14 -0.20 0.27 -0.04 1.89 1.78 1iylB1 ILE 446 HG12 -0.16 0.01 0.20 -0.04 1.49 1.50 1iylB1 ILE 446 HG13 -0.43 0.05 0.02 -0.04 1.21 0.82 1iylB1 ILE 446 HG23 -0.42 0.03 -0.02 -0.04 0.93 0.47 1iylB1 ILE 446 HD13 -0.36 -0.00 0.01 -0.04 0.88 0.48 1iylB1 GLY 447 H -0.08 0.67 0.44 -0.55 8.43 8.92 1iylB1 GLY 447 HA2 -0.68 0.10 0.80 -0.51 4.01 3.72 1iylB1 GLY 447 HA3 -0.45 0.04 0.37 -0.51 4.01 3.46 1iylB1 VAL 448 H -0.03 0.06 -0.18 -0.55 8.24 7.55 1iylB1 VAL 448 HA 0.38 0.23 0.91 -0.75 4.13 4.90 1iylB1 VAL 448 HB 0.14 -0.05 -0.13 -0.04 2.12 2.03 1iylB1 VAL 448 HG13 0.17 0.01 -0.18 -0.04 0.97 0.92 1iylB1 VAL 448 HG23 0.07 0.02 -0.32 -0.04 0.95 0.68 1iylB1 VAL 449 H 0.12 0.24 -0.05 -0.55 8.24 7.99 1iylB1 VAL 449 HA 0.02 0.16 0.82 -0.75 4.13 4.36 1iylB1 VAL 449 HB -0.11 -0.03 0.03 -0.04 2.12 1.96 1iylB1 VAL 449 HG13 -0.14 0.02 -0.25 -0.04 0.97 0.56 1iylB1 VAL 449 HG23 -0.17 0.04 -0.31 -0.04 0.95 0.47 1iylB1 LEU 450 H -0.06 0.17 -0.06 -0.55 8.37 7.87 1iylB1 LEU 450 HA -0.16 0.16 0.72 -0.75 4.35 4.31 1iylB1 LEU 450 HB2 -0.22 0.03 -0.08 -0.04 1.64 1.33 1iylB1 LEU 450 HB3 -0.13 0.08 -0.03 -0.04 1.64 1.52 1iylB1 LEU 450 HG -0.03 -0.07 -0.18 -0.04 1.64 1.32 1iylB1 LEU 450 HD13 -0.43 -0.01 0.01 -0.04 0.93 0.45 1iylB1 LEU 450 HD23 -0.20 -0.00 -0.12 -0.04 0.89 0.53 1iylB1 LEU 451 H -0.31 0.22 -0.03 -0.55 8.37 7.71 1iylB1 LEU 451 HA -0.21 0.12 0.11 -0.75 4.35 3.61 1iylB1 LEU 451 HB2 -0.30 0.00 -0.02 -0.04 1.64 1.28 1iylB1 LEU 451 HB3 -0.64 0.06 -0.03 -0.04 1.64 0.99 1iylB1 LEU 451 HG -0.30 -0.04 -0.04 -0.04 1.64 1.23 1iylB1 LEU 451 HD13 -0.20 0.01 -0.08 -0.04 0.93 0.63 1iylB1 LEU 451 HD23 -0.52 0.01 0.02 -0.04 0.89 0.37