============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 56 rings ring int. center anis. iso. PHE 5 1.000 109.080 62.672 113.335 -99.200 -91.000 TYR 16 0.840 91.512 61.615 109.796 -99.200 -91.000 PHE 19 1.000 88.598 68.020 107.718 -99.200 -91.000 PHE 24 1.000 80.494 61.573 107.091 -99.200 -91.000 PHE 35 1.000 70.193 66.766 97.257 -99.200 -91.000 HIS 40 0.900 64.949 70.476 91.351 -99.200 -91.000 PHE 44 1.000 74.509 59.377 86.294 -99.200 -91.000 HIS 54 0.900 63.407 50.130 95.575 -99.200 -91.000 TYR 59 0.840 67.243 44.994 98.675 -99.200 -91.000 TRP 64 1.040 60.027 42.336 102.413 -99.200 -91.000 TRP6 64 1.020 61.029 43.900 100.949 -99.200 -91.000 HIS 65 0.900 65.951 41.798 106.838 -99.200 -91.000 TYR 78 0.840 73.825 28.976 109.170 -99.200 -91.000 PHE 85 1.000 85.406 28.115 109.932 -99.200 -91.000 HIS 90 0.900 93.004 31.773 104.462 -99.200 -91.000 TYR 97 0.840 80.760 29.758 109.776 -99.200 -91.000 TYR 100 0.840 85.340 28.908 104.086 -99.200 -91.000 TYR 108 0.840 69.631 27.125 99.121 -99.200 -91.000 PHE 109 1.000 69.322 33.360 94.468 -99.200 -91.000 PHE 113 1.000 65.112 30.020 96.788 -99.200 -91.000 PHE 114 1.000 65.478 33.601 91.588 -99.200 -91.000 TRP 116 1.040 69.071 33.439 82.868 -99.200 -91.000 TRP6 116 1.020 70.174 35.251 83.881 -99.200 -91.000 HIS 124 0.900 48.766 22.709 76.824 -99.200 -91.000 PHE 148 1.000 52.113 39.427 93.649 -99.200 -91.000 TYR 156 0.840 59.027 35.390 75.946 -99.200 -91.000 PHE 167 1.000 60.476 36.786 82.706 -99.200 -91.000 TYR 170 0.840 55.773 39.229 89.286 -99.200 -91.000 TRP 187 1.040 68.883 34.870 88.572 -99.200 -91.000 TRP6 187 1.020 70.321 33.136 89.257 -99.200 -91.000 PHE 191 1.000 73.247 35.684 96.798 -99.200 -91.000 PHE 198 1.000 71.643 33.853 105.891 -99.200 -91.000 TYR 204 0.840 70.492 46.591 93.115 -99.200 -91.000 TRP 206 1.040 72.142 51.336 87.605 -99.200 -91.000 TRP6 206 1.020 73.201 53.351 87.061 -99.200 -91.000 HIS 211 0.900 75.198 41.940 85.219 -99.200 -91.000 TRP 213 1.040 78.409 43.942 90.748 -99.200 -91.000 TRP6 213 1.020 78.418 45.253 88.781 -99.200 -91.000 TYR 216 0.840 80.657 39.400 102.646 -99.200 -91.000 PHE 217 1.000 84.115 45.809 105.058 -99.200 -91.000 PHE 220 1.000 90.301 35.883 106.262 -99.200 -91.000 TRP 224 1.040 82.455 47.991 100.978 -99.200 -91.000 TRP6 224 1.020 80.323 47.164 101.600 -99.200 -91.000 HIS 226 0.900 82.124 40.594 91.436 -99.200 -91.000 PHE 234 1.000 83.722 35.887 98.542 -99.200 -91.000 TYR 238 0.840 88.937 38.846 87.757 -99.200 -91.000 TYR 240 0.840 80.303 42.100 86.435 -99.200 -91.000 TRP 244 1.040 80.985 38.523 81.639 -99.200 -91.000 TRP6 244 1.020 78.952 39.440 82.429 -99.200 -91.000 TYR 250 0.840 78.815 58.097 84.788 -99.200 -91.000 PHE 254 1.000 72.452 53.648 94.169 -99.200 -91.000 TYR 266 0.840 82.698 46.313 90.393 -99.200 -91.000 PHE 284 1.000 76.805 68.537 96.667 -99.200 -91.000 PHE 288 1.000 72.894 66.912 100.489 -99.200 -91.000 TYR 295 0.840 69.646 64.201 110.862 -99.200 -91.000 TYR 303 0.840 87.694 58.306 113.383 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x3zA1 ASN 8 HA -0.01 0.02 0.20 -0.75 4.76 4.22 1x3zA1 ASN 8 HB2 -0.03 0.02 0.01 -0.04 2.88 2.84 1x3zA1 ASN 8 HB3 -0.02 0.05 0.05 -0.04 2.79 2.83 1x3zA1 ASN 8 HD21 -0.03 0.02 0.03 -0.04 7.03 7.01 1x3zA1 ASN 8 HD22 -0.02 0.05 0.04 -0.04 7.74 7.77 1x3zA1 ASN 9 H -0.04 0.01 0.09 -0.55 8.53 8.04 1x3zA1 ASN 9 HA -0.01 0.06 0.32 -0.75 4.76 4.37 1x3zA1 ASN 9 HB2 -0.01 0.29 -0.00 -0.04 2.88 3.12 1x3zA1 ASN 9 HB3 -0.02 -0.02 0.01 -0.04 2.79 2.71 1x3zA1 ASN 9 HD21 0.01 -0.02 0.07 -0.04 7.03 7.04 1x3zA1 ASN 9 HD22 -0.02 -0.01 0.18 -0.04 7.74 7.84 1x3zA1 ILE 10 H -0.10 0.15 0.13 -0.55 8.25 7.87 1x3zA1 ILE 10 HA -0.19 0.05 0.35 -0.75 4.18 3.64 1x3zA1 ILE 10 HB -0.51 -0.04 0.03 -0.04 1.89 1.33 1x3zA1 ILE 10 HG12 -0.14 0.04 0.05 -0.04 1.49 1.40 1x3zA1 ILE 10 HG13 -0.11 -0.07 0.14 -0.04 1.21 1.13 1x3zA1 ILE 10 HG23 -0.79 -0.01 -0.26 -0.04 0.93 -0.17 1x3zA1 ILE 10 HD13 0.00 0.02 0.01 -0.04 0.88 0.87 1x3zA1 ASP 11 H -0.29 0.09 -0.18 -0.55 8.40 7.47 1x3zA1 ASP 11 HA -0.21 -0.06 0.42 -0.75 4.63 4.03 1x3zA1 ASP 11 HB2 -0.06 0.13 0.07 -0.04 2.71 2.81 1x3zA1 ASP 11 HB3 -0.00 -0.14 0.06 -0.04 2.70 2.58 1x3zA1 PHE 12 H 0.21 0.09 0.19 -0.55 8.34 8.28 1x3zA1 PHE 12 HA 0.00 0.24 -0.26 -0.75 4.62 3.85 1x3zA1 PHE 12 HB2 0.00 0.03 0.08 -0.04 3.15 3.22 1x3zA1 PHE 12 HB3 0.00 0.03 -0.02 -0.04 3.06 3.04 1x3zA1 PHE 12 HD2 0.00 -0.00 -0.00 -0.04 7.28 7.24 1x3zA1 PHE 12 HE2 0.00 0.05 -0.04 -0.04 7.38 7.35 1x3zA1 PHE 12 HZ 0.00 0.05 -0.04 -0.04 7.32 7.29 1x3zA1 ASP 13 H 0.12 0.13 0.18 -0.55 8.40 8.28 1x3zA1 ASP 13 HA 0.07 0.03 0.56 -0.75 4.63 4.54 1x3zA1 ASP 13 HB2 0.04 0.10 0.00 -0.04 2.71 2.81 1x3zA1 ASP 13 HB3 0.05 0.07 0.14 -0.04 2.70 2.91 1x3zA1 SER 14 H 0.02 0.14 -0.12 -0.55 8.46 7.96 1x3zA1 SER 14 HA 0.01 0.05 0.42 -0.75 4.49 4.21 1x3zA1 SER 14 HB2 -0.03 0.11 -0.02 -0.04 3.95 3.98 1x3zA1 SER 14 HB3 -0.01 0.01 0.10 -0.04 3.93 3.98 1x3zA1 ILE 15 H 0.04 0.18 -0.68 -0.55 8.25 7.24 1x3zA1 ILE 15 HA 0.02 0.13 0.73 -0.75 4.18 4.31 1x3zA1 ILE 15 HB 0.00 0.02 -0.02 -0.04 1.89 1.85 1x3zA1 ILE 15 HG12 0.09 -0.02 -0.06 -0.04 1.49 1.46 1x3zA1 ILE 15 HG13 0.10 0.01 -0.27 -0.04 1.21 1.00 1x3zA1 ILE 15 HG23 -0.02 0.02 -0.01 -0.04 0.93 0.88 1x3zA1 ILE 15 HD13 0.04 -0.01 -0.00 -0.04 0.88 0.87 1x3zA1 ALA 16 H 0.09 1.12 0.44 -0.55 8.40 9.50 1x3zA1 ALA 16 HA 0.05 0.03 0.46 -0.75 4.34 4.13 1x3zA1 ALA 16 HB3 0.06 -0.03 0.11 -0.04 1.41 1.51 1x3zA1 LYS 17 H 0.04 0.51 0.08 -0.55 8.42 8.50 1x3zA1 LYS 17 HA 0.03 -0.02 0.36 -0.75 4.32 3.94 1x3zA1 LYS 17 HB2 0.03 0.01 0.12 -0.04 1.87 1.99 1x3zA1 LYS 17 HB3 0.02 0.09 0.02 -0.04 1.79 1.88 1x3zA1 LYS 17 HG2 0.02 -0.05 -0.02 -0.04 1.46 1.36 1x3zA1 LYS 17 HG3 0.02 -0.02 0.01 -0.04 1.46 1.43 1x3zA1 LYS 17 HD2 0.01 0.01 -0.04 -0.04 1.69 1.62 1x3zA1 LYS 17 HD3 0.01 0.03 -0.13 -0.04 1.68 1.56 1x3zA1 LYS 17 HE2 0.01 -0.02 -0.04 -0.04 2.99 2.89 1x3zA1 LYS 17 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.92 1x3zA1 MET 18 H 0.03 0.27 -0.43 -0.55 8.47 7.79 1x3zA1 MET 18 HA 0.02 -0.01 0.41 -0.75 4.52 4.19 1x3zA1 MET 18 HB2 0.02 0.10 0.18 -0.04 2.15 2.41 1x3zA1 MET 18 HB3 0.03 0.29 0.13 -0.04 2.03 2.44 1x3zA1 MET 18 HG2 0.03 -0.04 -0.15 -0.04 2.63 2.43 1x3zA1 MET 18 HG3 0.02 -0.05 0.09 -0.04 2.56 2.58 1x3zA1 MET 18 HE3 0.01 0.01 0.05 -0.04 2.10 2.13 1x3zA1 LEU 19 H 0.04 0.61 -0.43 -0.55 8.37 8.05 1x3zA1 LEU 19 HA 0.06 0.02 0.46 -0.75 4.35 4.14 1x3zA1 LEU 19 HB2 0.04 0.04 0.12 -0.04 1.64 1.80 1x3zA1 LEU 19 HB3 0.03 0.28 0.33 -0.04 1.64 2.24 1x3zA1 LEU 19 HG -0.02 -0.04 -0.11 -0.04 1.64 1.43 1x3zA1 LEU 19 HD13 0.02 -0.02 -0.04 -0.04 0.93 0.86 1x3zA1 LEU 19 HD23 -0.01 -0.01 -0.00 -0.04 0.89 0.83 1x3zA1 LEU 20 H 0.06 0.40 0.12 -0.55 8.37 8.40 1x3zA1 LEU 20 HA 0.20 0.01 0.37 -0.75 4.35 4.17 1x3zA1 LEU 20 HB2 0.05 0.12 0.12 -0.04 1.64 1.90 1x3zA1 LEU 20 HB3 0.08 -0.01 0.00 -0.04 1.64 1.67 1x3zA1 LEU 20 HG 0.06 -0.00 0.00 -0.04 1.64 1.66 1x3zA1 LEU 20 HD13 0.10 -0.00 0.02 -0.04 0.93 1.01 1x3zA1 LEU 20 HD23 0.04 -0.01 -0.10 -0.04 0.89 0.78 1x3zA1 ILE 21 H 0.06 0.37 -0.64 -0.55 8.25 7.48 1x3zA1 ILE 21 HA 0.01 0.01 0.47 -0.75 4.18 3.91 1x3zA1 ILE 21 HB 0.03 0.16 0.10 -0.04 1.89 2.13 1x3zA1 ILE 21 HG12 -0.01 -0.04 0.01 -0.04 1.49 1.41 1x3zA1 ILE 21 HG13 0.00 -0.08 -0.06 -0.04 1.21 1.03 1x3zA1 ILE 21 HG23 0.01 -0.01 -0.08 -0.04 0.93 0.80 1x3zA1 ILE 21 HD13 0.01 0.07 -0.07 -0.04 0.88 0.84 1x3zA1 LYS 22 H 0.07 0.53 0.14 -0.55 8.42 8.61 1x3zA1 LYS 22 HA 0.07 -0.00 0.44 -0.75 4.32 4.07 1x3zA1 LYS 22 HB2 0.08 0.13 0.24 -0.04 1.87 2.27 1x3zA1 LYS 22 HB3 0.08 -0.05 0.10 -0.04 1.79 1.88 1x3zA1 LYS 22 HG2 0.03 -0.05 0.08 -0.04 1.46 1.48 1x3zA1 LYS 22 HG3 0.04 0.04 0.10 -0.04 1.46 1.60 1x3zA1 LYS 22 HD2 0.03 0.00 0.04 -0.04 1.69 1.73 1x3zA1 LYS 22 HD3 0.02 -0.03 0.04 -0.04 1.68 1.66 1x3zA1 LYS 22 HE2 0.01 -0.02 0.02 -0.04 2.99 2.96 1x3zA1 LYS 22 HE3 0.02 -0.02 0.03 -0.04 2.99 2.97 1x3zA1 TYR 23 H 0.23 0.59 -0.45 -0.55 8.29 8.11 1x3zA1 TYR 23 HA 0.18 0.02 0.46 -0.75 4.56 4.47 1x3zA1 TYR 23 HB2 0.09 -0.01 -0.05 -0.04 3.06 3.05 1x3zA1 TYR 23 HB3 0.09 0.11 0.08 -0.04 2.98 3.22 1x3zA1 TYR 23 HD2 0.10 0.00 -0.01 -0.04 7.15 7.20 1x3zA1 TYR 23 HE2 -0.06 -0.00 -0.04 -0.04 6.85 6.70 1x3zA1 LYS 24 H 0.11 0.59 0.01 -0.55 8.42 8.57 1x3zA1 LYS 24 HA -0.07 -0.02 0.42 -0.75 4.32 3.90 1x3zA1 LYS 24 HB2 -0.17 0.19 0.26 -0.04 1.87 2.10 1x3zA1 LYS 24 HB3 -0.09 0.08 0.20 -0.04 1.79 1.93 1x3zA1 LYS 24 HG2 -0.21 -0.02 -0.06 -0.04 1.46 1.12 1x3zA1 LYS 24 HG3 -0.55 -0.06 0.06 -0.04 1.46 0.87 1x3zA1 LYS 24 HD2 -0.68 0.01 0.03 -0.04 1.69 1.01 1x3zA1 LYS 24 HD3 -0.25 0.01 0.02 -0.04 1.68 1.42 1x3zA1 LYS 24 HE2 -0.26 -0.02 -0.02 -0.04 2.99 2.65 1x3zA1 LYS 24 HE3 -0.69 -0.03 0.00 -0.04 2.99 2.22 1x3zA1 ASP 25 H 0.03 0.41 -0.19 -0.55 8.40 8.11 1x3zA1 ASP 25 HA 0.02 -0.00 0.31 -0.75 4.63 4.20 1x3zA1 ASP 25 HB2 0.05 0.09 0.03 -0.04 2.71 2.85 1x3zA1 ASP 25 HB3 0.03 -0.04 0.04 -0.04 2.70 2.69 1x3zA1 PHE 26 H 0.20 0.44 -0.24 -0.55 8.34 8.19 1x3zA1 PHE 26 HA 0.01 -0.03 0.41 -0.75 4.62 4.26 1x3zA1 PHE 26 HB2 0.06 0.09 0.20 -0.04 3.15 3.47 1x3zA1 PHE 26 HB3 0.03 0.17 0.25 -0.04 3.06 3.47 1x3zA1 PHE 26 HD2 0.07 -0.03 -0.01 -0.04 7.28 7.27 1x3zA1 PHE 26 HE2 0.06 -0.02 -0.02 -0.04 7.38 7.35 1x3zA1 PHE 26 HZ 0.05 -0.02 -0.02 -0.04 7.32 7.29 1x3zA1 ILE 27 H -0.08 0.66 -0.05 -0.55 8.25 8.23 1x3zA1 ILE 27 HA -0.34 -0.03 0.37 -0.75 4.18 3.42 1x3zA1 ILE 27 HB -0.18 0.13 0.17 -0.04 1.89 1.97 1x3zA1 ILE 27 HG12 -0.55 -0.04 0.02 -0.04 1.49 0.87 1x3zA1 ILE 27 HG13 -0.69 0.08 0.05 -0.04 1.21 0.61 1x3zA1 ILE 27 HG23 -0.39 -0.02 -0.14 -0.04 0.93 0.34 1x3zA1 ILE 27 HD13 -0.83 -0.02 -0.09 -0.04 0.88 -0.10 1x3zA1 LEU 28 H -0.01 0.56 -0.13 -0.55 8.37 8.24 1x3zA1 LEU 28 HA 0.01 0.01 0.25 -0.75 4.35 3.86 1x3zA1 LEU 28 HB2 0.01 0.07 0.14 -0.04 1.64 1.82 1x3zA1 LEU 28 HB3 0.02 -0.04 -0.02 -0.04 1.64 1.55 1x3zA1 LEU 28 HG 0.02 -0.01 0.02 -0.04 1.64 1.63 1x3zA1 LEU 28 HD13 -0.03 0.05 -0.05 -0.04 0.93 0.87 1x3zA1 LEU 28 HD23 0.00 -0.02 0.02 -0.04 0.89 0.85 1x3zA1 SER 29 H 0.09 0.61 -0.17 -0.55 8.46 8.45 1x3zA1 SER 29 HA 0.07 -0.06 0.43 -0.75 4.49 4.18 1x3zA1 SER 29 HB2 0.08 -0.10 0.03 -0.04 3.95 3.92 1x3zA1 SER 29 HB3 0.07 -0.04 0.12 -0.04 3.93 4.04 1x3zA1 LYS 30 H 0.16 0.46 -0.06 -0.55 8.42 8.42 1x3zA1 LYS 30 HA 0.19 -0.05 0.45 -0.75 4.32 4.16 1x3zA1 LYS 30 HB2 -0.05 0.22 0.21 -0.04 1.87 2.21 1x3zA1 LYS 30 HB3 0.18 -0.02 -0.04 -0.04 1.79 1.86 1x3zA1 LYS 30 HG2 0.18 -0.06 0.04 -0.04 1.46 1.59 1x3zA1 LYS 30 HG3 0.27 -0.00 0.03 -0.04 1.46 1.72 1x3zA1 LYS 30 HD2 -0.30 0.02 0.00 -0.04 1.69 1.38 1x3zA1 LYS 30 HD3 -0.01 -0.02 -0.01 -0.04 1.68 1.60 1x3zA1 LYS 30 HE2 0.06 -0.04 -0.01 -0.04 2.99 2.96 1x3zA1 LYS 30 HE3 -0.19 0.00 -0.03 -0.04 2.99 2.73 1x3zA1 PHE 31 H 0.19 0.40 -0.22 -0.55 8.34 8.15 1x3zA1 PHE 31 HA -0.01 0.08 0.45 -0.75 4.62 4.38 1x3zA1 PHE 31 HB2 -0.01 0.03 0.05 -0.04 3.15 3.17 1x3zA1 PHE 31 HB3 -0.02 -0.00 0.15 -0.04 3.06 3.14 1x3zA1 PHE 31 HD2 -0.02 -0.03 -0.22 -0.04 7.28 6.97 1x3zA1 PHE 31 HE2 -0.03 -0.04 -0.03 -0.04 7.38 7.23 1x3zA1 PHE 31 HZ -0.03 -0.07 -0.03 -0.04 7.32 7.15 1x3zA1 LYS 32 H 0.13 0.26 -0.83 -0.55 8.42 7.43 1x3zA1 LYS 32 HA 0.02 0.11 0.74 -0.75 4.32 4.43 1x3zA1 LYS 32 HB2 0.06 0.22 0.18 -0.04 1.87 2.29 1x3zA1 LYS 32 HB3 0.05 -0.14 0.27 -0.04 1.79 1.93 1x3zA1 LYS 32 HG2 0.01 -0.13 0.13 -0.04 1.46 1.43 1x3zA1 LYS 32 HG3 0.00 0.06 0.08 -0.04 1.46 1.56 1x3zA1 LYS 32 HD2 0.03 0.06 -0.05 -0.04 1.69 1.68 1x3zA1 LYS 32 HD3 0.02 -0.07 0.05 -0.04 1.68 1.64 1x3zA1 LYS 32 HE2 0.00 -0.05 0.00 -0.04 2.99 2.91 1x3zA1 LYS 32 HE3 -0.01 -0.02 0.02 -0.04 2.99 2.95 1x3zA1 LYS 33 H 0.04 0.03 0.14 -0.55 8.42 8.08 1x3zA1 LYS 33 HA 0.05 -0.05 0.38 -0.75 4.32 3.95 1x3zA1 LYS 33 HB2 0.06 -0.11 0.06 -0.04 1.87 1.83 1x3zA1 LYS 33 HB3 0.04 0.02 0.17 -0.04 1.79 1.97 1x3zA1 LYS 33 HG2 0.06 0.08 0.11 -0.04 1.46 1.67 1x3zA1 LYS 33 HG3 0.08 0.06 0.06 -0.04 1.46 1.61 1x3zA1 LYS 33 HD2 0.06 -0.09 0.04 -0.04 1.69 1.65 1x3zA1 LYS 33 HD3 0.04 0.01 0.05 -0.04 1.68 1.74 1x3zA1 LYS 33 HE2 0.05 -0.03 0.02 -0.04 2.99 2.98 1x3zA1 LYS 33 HE3 0.06 0.09 0.01 -0.04 2.99 3.11 1x3zA1 ALA 34 H 0.07 0.09 0.09 -0.55 8.40 8.11 1x3zA1 ALA 34 HA 0.05 0.28 0.84 -0.75 4.34 4.76 1x3zA1 ALA 34 HB3 0.03 0.01 0.15 -0.04 1.41 1.55 1x3zA1 ALA 35 H 0.09 0.26 -0.62 -0.55 8.40 7.59 1x3zA1 ALA 35 HA 0.08 0.06 0.33 -0.75 4.34 4.06 1x3zA1 ALA 35 HB3 0.09 0.01 0.07 -0.04 1.41 1.54 1x3zA1 PRO 36 HA 0.11 0.07 0.33 -0.51 4.44 4.45 1x3zA1 PRO 36 HB2 0.06 0.03 0.07 -0.04 2.28 2.40 1x3zA1 PRO 36 HB3 0.07 0.09 0.11 -0.04 2.02 2.25 1x3zA1 PRO 36 HG2 0.05 0.03 0.02 -0.04 2.03 2.10 1x3zA1 PRO 36 HG3 0.05 0.08 0.06 -0.04 2.03 2.18 1x3zA1 PRO 36 HD2 0.06 0.08 0.16 -0.04 3.68 3.93 1x3zA1 PRO 36 HD3 0.06 0.15 0.15 -0.04 3.65 3.98 1x3zA1 VAL 37 H 0.07 0.12 -0.33 -0.55 8.24 7.55 1x3zA1 VAL 37 HA 0.04 0.10 0.59 -0.75 4.13 4.10 1x3zA1 VAL 37 HB 0.03 0.02 -0.05 -0.04 2.12 2.09 1x3zA1 VAL 37 HG13 0.03 0.01 0.03 -0.04 0.97 1.00 1x3zA1 VAL 37 HG23 0.07 -0.00 -0.05 -0.04 0.95 0.93 1x3zA1 GLU 38 H 0.14 0.49 -0.03 -0.55 8.60 8.66 1x3zA1 GLU 38 HA 0.10 0.03 0.62 -0.75 4.29 4.29 1x3zA1 GLU 38 HB2 0.35 0.20 0.10 -0.04 2.09 2.70 1x3zA1 GLU 38 HB3 0.49 -0.03 -0.01 -0.04 1.99 2.40 1x3zA1 GLU 38 HG2 0.29 -0.04 -0.00 -0.04 2.34 2.55 1x3zA1 GLU 38 HG3 0.17 -0.10 -0.00 -0.04 2.34 2.36 1x3zA1 ASN 39 H 0.20 0.35 0.01 -0.55 8.53 8.55 1x3zA1 ASN 39 HA 0.21 0.03 0.35 -0.75 4.76 4.59 1x3zA1 ASN 39 HB2 0.13 -0.10 0.17 -0.04 2.88 3.04 1x3zA1 ASN 39 HB3 0.13 0.03 -0.03 -0.04 2.79 2.87 1x3zA1 ASN 39 HD21 0.10 -0.00 0.04 -0.04 7.03 7.12 1x3zA1 ASN 39 HD22 0.11 -0.08 0.02 -0.04 7.74 7.75 1x3zA1 ILE 40 H 0.09 0.26 -0.73 -0.55 8.25 7.31 1x3zA1 ILE 40 HA 0.06 0.09 0.70 -0.75 4.18 4.27 1x3zA1 ILE 40 HB 0.02 -0.04 0.00 -0.04 1.89 1.84 1x3zA1 ILE 40 HG12 0.03 -0.03 0.10 -0.04 1.49 1.54 1x3zA1 ILE 40 HG13 0.04 0.11 0.05 -0.04 1.21 1.38 1x3zA1 ILE 40 HG23 0.04 0.01 -0.01 -0.04 0.93 0.93 1x3zA1 ILE 40 HD13 -0.00 -0.02 0.02 -0.04 0.88 0.84 1x3zA1 ARG 41 H 0.02 0.37 0.07 -0.55 8.46 8.38 1x3zA1 ARG 41 HA -0.04 -0.02 0.35 -0.75 4.34 3.87 1x3zA1 ARG 41 HB2 -0.12 0.09 0.21 -0.04 1.90 2.04 1x3zA1 ARG 41 HB3 -0.19 -0.02 0.20 -0.04 1.80 1.75 1x3zA1 ARG 41 HG2 -0.27 -0.04 -0.08 -0.04 1.67 1.24 1x3zA1 ARG 41 HG3 -0.20 -0.02 0.05 -0.04 1.67 1.46 1x3zA1 ARG 41 HD2 -0.49 0.02 -0.01 -0.04 3.22 2.70 1x3zA1 ARG 41 HD3 -1.78 0.01 -0.06 -0.04 3.22 1.35 1x3zA1 PHE 42 H 0.22 0.76 -0.16 -0.55 8.34 8.61 1x3zA1 PHE 42 HA 0.15 -0.04 0.44 -0.75 4.62 4.42 1x3zA1 PHE 42 HB2 -0.94 -0.04 -0.04 -0.04 3.15 2.08 1x3zA1 PHE 42 HB3 -0.47 0.09 -0.05 -0.04 3.06 2.59 1x3zA1 PHE 42 HD2 -0.31 0.01 -0.02 -0.04 7.28 6.92 1x3zA1 PHE 42 HE2 0.00 0.00 -0.06 -0.04 7.38 7.28 1x3zA1 PHE 42 HZ 0.02 0.01 -0.06 -0.04 7.32 7.25 1x3zA1 GLN 43 H 0.12 0.47 -0.12 -0.55 8.47 8.38 1x3zA1 GLN 43 HA -0.35 -0.04 0.21 -0.75 4.36 3.43 1x3zA1 GLN 43 HB2 0.11 0.47 0.35 -0.04 2.15 3.05 1x3zA1 GLN 43 HB3 0.05 -0.03 0.10 -0.04 2.02 2.11 1x3zA1 GLN 43 HG2 0.10 -0.02 0.03 -0.04 2.40 2.47 1x3zA1 GLN 43 HG3 0.18 -0.04 -0.01 -0.04 2.39 2.48 1x3zA1 GLN 43 HE21 0.33 -0.03 0.01 -0.04 6.97 7.24 1x3zA1 GLN 43 HE22 0.28 0.11 0.08 -0.04 7.69 8.12 1x3zA1 ASN 44 H -0.01 0.90 -0.31 -0.55 8.53 8.56 1x3zA1 ASN 44 HA 0.06 -0.02 0.44 -0.75 4.76 4.49 1x3zA1 ASN 44 HB2 -0.00 0.23 0.12 -0.04 2.88 3.19 1x3zA1 ASN 44 HB3 -0.01 -0.05 0.12 -0.04 2.79 2.82 1x3zA1 ASN 44 HD21 -0.01 -0.02 -0.01 -0.04 7.03 6.95 1x3zA1 ASN 44 HD22 -0.01 -0.02 0.01 -0.04 7.74 7.67 1x3zA1 LEU 45 H -0.04 0.66 0.13 -0.55 8.37 8.57 1x3zA1 LEU 45 HA -0.01 -0.13 0.38 -0.75 4.35 3.84 1x3zA1 LEU 45 HB2 0.05 0.23 0.27 -0.04 1.64 2.15 1x3zA1 LEU 45 HB3 -0.04 0.03 0.05 -0.04 1.64 1.64 1x3zA1 LEU 45 HG 0.04 -0.12 0.13 -0.04 1.64 1.65 1x3zA1 LEU 45 HD13 0.06 -0.02 0.07 -0.04 0.93 1.00 1x3zA1 LEU 45 HD23 0.16 -0.02 -0.06 -0.04 0.89 0.93 1x3zA1 VAL 46 H -0.34 0.48 -0.38 -0.55 8.24 7.45 1x3zA1 VAL 46 HA -0.24 -0.04 0.43 -0.75 4.13 3.52 1x3zA1 VAL 46 HB -0.64 0.09 -0.07 -0.04 2.12 1.46 1x3zA1 VAL 46 HG13 -0.29 -0.03 -0.00 -0.04 0.97 0.61 1x3zA1 VAL 46 HG23 -0.97 0.04 -0.18 -0.04 0.95 -0.21 1x3zA1 HIS 47 H -0.06 0.59 -0.19 -0.55 8.41 8.20 1x3zA1 HIS 47 HA -0.06 0.14 0.86 -0.75 4.63 4.82 1x3zA1 HIS 47 HB2 -0.05 0.04 0.13 -0.04 3.26 3.35 1x3zA1 HIS 47 HB3 -0.04 -0.07 0.05 -0.04 3.20 3.09 1x3zA1 HIS 47 HD2 -0.04 -0.04 -0.00 -0.04 6.97 6.84 1x3zA1 HIS 47 HE1 -0.07 -0.08 -0.03 -0.04 7.75 7.53 1x3zA1 THR 48 H 0.04 0.54 0.18 -0.55 8.28 8.50 1x3zA1 THR 48 HA 0.03 0.02 0.40 -0.75 4.39 4.09 1x3zA1 THR 48 HB 0.02 -0.10 0.16 -0.04 4.32 4.35 1x3zA1 THR 48 HG23 0.02 -0.02 -0.02 -0.04 1.22 1.16 1x3zA1 ASN 49 H 0.01 0.45 0.13 -0.55 8.53 8.57 1x3zA1 ASN 49 HA 0.03 0.18 0.96 -0.75 4.76 5.18 1x3zA1 ASN 49 HB2 0.05 0.05 0.10 -0.04 2.88 3.04 1x3zA1 ASN 49 HB3 0.05 0.01 0.20 -0.04 2.79 3.01 1x3zA1 ASN 49 HD21 0.29 -0.07 -0.05 -0.04 7.03 7.15 1x3zA1 ASN 49 HD22 0.13 0.05 0.04 -0.04 7.74 7.93 1x3zA1 GLN 50 H 0.04 0.20 0.18 -0.55 8.47 8.34 1x3zA1 GLN 50 HA -0.03 0.22 0.50 -0.75 4.36 4.29 1x3zA1 GLN 50 HB2 -0.01 0.03 0.09 -0.04 2.15 2.22 1x3zA1 GLN 50 HB3 0.01 0.13 0.07 -0.04 2.02 2.19 1x3zA1 GLN 50 HG2 0.05 -0.07 0.10 -0.04 2.40 2.44 1x3zA1 GLN 50 HG3 0.05 -0.02 -0.19 -0.04 2.39 2.18 1x3zA1 GLN 50 HE21 0.02 0.02 0.03 -0.04 6.97 7.00 1x3zA1 GLN 50 HE22 0.02 0.04 0.06 -0.04 7.69 7.77 1x3zA1 PHE 51 H 0.17 0.16 -0.02 -0.55 8.34 8.09 1x3zA1 PHE 51 HA -0.05 0.10 0.48 -0.75 4.62 4.40 1x3zA1 PHE 51 HB2 -0.04 0.05 0.11 -0.04 3.15 3.22 1x3zA1 PHE 51 HB3 -0.04 0.01 -0.02 -0.04 3.06 2.97 1x3zA1 PHE 51 HD2 -0.05 0.03 -0.13 -0.04 7.28 7.09 1x3zA1 PHE 51 HE2 0.05 0.02 -0.07 -0.04 7.38 7.34 1x3zA1 PHE 51 HZ -0.15 -0.01 -0.07 -0.04 7.32 7.05 1x3zA1 ALA 52 H 0.14 0.14 -0.28 -0.55 8.40 7.85 1x3zA1 ALA 52 HA -0.08 -0.01 0.32 -0.75 4.34 3.82 1x3zA1 ALA 52 HB3 0.02 0.09 -0.02 -0.04 1.41 1.45 1x3zA1 GLN 53 H -0.08 0.37 -0.18 -0.55 8.47 8.04 1x3zA1 GLN 53 HA -0.15 0.00 0.37 -0.75 4.36 3.83 1x3zA1 GLN 53 HB2 -0.10 0.05 0.21 -0.04 2.15 2.27 1x3zA1 GLN 53 HB3 -0.10 0.03 0.08 -0.04 2.02 1.99 1x3zA1 GLN 53 HG2 -0.21 0.48 0.22 -0.04 2.40 2.85 1x3zA1 GLN 53 HG3 -0.11 -0.04 0.07 -0.04 2.39 2.27 1x3zA1 GLN 53 HE21 -0.10 -0.05 -0.01 -0.04 6.97 6.76 1x3zA1 GLN 53 HE22 -0.11 0.03 -0.18 -0.04 7.69 7.39 1x3zA1 GLY 54 H -0.18 0.63 -0.29 -0.55 8.43 8.04 1x3zA1 GLY 54 HA2 -0.22 -0.02 0.37 -0.51 4.01 3.63 1x3zA1 GLY 54 HA3 -0.33 0.03 0.35 -0.51 4.01 3.56 1x3zA1 VAL 55 H -0.42 0.45 -0.02 -0.55 8.24 7.70 1x3zA1 VAL 55 HA -0.23 -0.01 0.36 -0.75 4.13 3.49 1x3zA1 VAL 55 HB -0.05 -0.06 0.02 -0.04 2.12 1.99 1x3zA1 VAL 55 HG13 -0.55 0.02 0.05 -0.04 0.97 0.45 1x3zA1 VAL 55 HG23 0.01 -0.00 -0.22 -0.04 0.95 0.70 1x3zA1 LEU 56 H -0.10 0.68 -0.08 -0.55 8.37 8.32 1x3zA1 LEU 56 HA 0.05 -0.01 0.44 -0.75 4.35 4.08 1x3zA1 LEU 56 HB2 0.02 -0.04 0.04 -0.04 1.64 1.62 1x3zA1 LEU 56 HB3 -0.07 0.19 0.15 -0.04 1.64 1.88 1x3zA1 LEU 56 HG 0.09 -0.03 -0.04 -0.04 1.64 1.63 1x3zA1 LEU 56 HD13 -0.02 0.01 -0.15 -0.04 0.93 0.73 1x3zA1 LEU 56 HD23 0.17 -0.02 -0.00 -0.04 0.89 0.99 1x3zA1 GLY 57 H -0.12 0.67 -0.13 -0.55 8.43 8.30 1x3zA1 GLY 57 HA2 -0.09 0.01 0.38 -0.51 4.01 3.80 1x3zA1 GLY 57 HA3 -0.14 0.08 0.31 -0.51 4.01 3.75 1x3zA1 GLN 58 H -0.25 0.51 -0.06 -0.55 8.47 8.12 1x3zA1 GLN 58 HA -0.36 -0.01 0.43 -0.75 4.36 3.66 1x3zA1 GLN 58 HB2 -0.70 0.09 0.10 -0.04 2.15 1.60 1x3zA1 GLN 58 HB3 -1.03 -0.09 0.05 -0.04 2.02 0.91 1x3zA1 GLN 58 HG2 -0.49 -0.04 0.02 -0.04 2.40 1.85 1x3zA1 GLN 58 HG3 -0.48 0.32 -0.10 -0.04 2.39 2.09 1x3zA1 GLN 58 HE21 -2.75 -0.05 -0.09 -0.04 6.97 4.04 1x3zA1 GLN 58 HE22 -0.92 -0.02 -0.24 -0.04 7.69 6.47 1x3zA1 SER 59 H -0.07 0.68 -0.19 -0.55 8.46 8.34 1x3zA1 SER 59 HA 0.05 -0.09 0.39 -0.75 4.49 4.08 1x3zA1 SER 59 HB2 0.16 -0.05 0.01 -0.04 3.95 4.03 1x3zA1 SER 59 HB3 0.26 0.02 0.09 -0.04 3.93 4.26 1x3zA1 GLN 60 H -0.04 0.62 -0.06 -0.55 8.47 8.44 1x3zA1 GLN 60 HA -0.03 0.01 0.29 -0.75 4.36 3.88 1x3zA1 GLN 60 HB2 -0.04 0.11 0.17 -0.04 2.15 2.35 1x3zA1 GLN 60 HB3 -0.03 -0.04 -0.02 -0.04 2.02 1.88 1x3zA1 GLN 60 HG2 -0.02 -0.03 0.03 -0.04 2.40 2.33 1x3zA1 GLN 60 HG3 -0.01 -0.02 0.02 -0.04 2.39 2.34 1x3zA1 GLN 60 HE21 0.03 -0.04 -0.06 -0.04 6.97 6.86 1x3zA1 GLN 60 HE22 0.03 -0.00 -0.03 -0.04 7.69 7.64 1x3zA1 HIS 61 H -0.06 0.29 -0.50 -0.55 8.41 7.59 1x3zA1 HIS 61 HA -0.12 0.12 0.85 -0.75 4.63 4.72 1x3zA1 HIS 61 HB2 -0.15 0.02 0.08 -0.04 3.26 3.17 1x3zA1 HIS 61 HB3 -0.23 -0.03 0.22 -0.04 3.20 3.11 1x3zA1 HIS 61 HD2 -0.09 0.03 0.03 -0.04 6.97 6.89 1x3zA1 HIS 61 HE1 -0.16 0.00 -0.02 -0.04 7.75 7.53 1x3zA1 LEU 62 H -0.19 0.55 0.21 -0.55 8.37 8.39 1x3zA1 LEU 62 HA -0.25 -0.05 0.25 -0.75 4.35 3.55 1x3zA1 LEU 62 HB2 -0.33 0.05 0.12 -0.04 1.64 1.44 1x3zA1 LEU 62 HB3 -0.10 -0.04 0.03 -0.04 1.64 1.49 1x3zA1 LEU 62 HG -0.25 -0.01 0.18 -0.04 1.64 1.52 1x3zA1 LEU 62 HD13 -0.72 -0.00 -0.00 -0.04 0.93 0.17 1x3zA1 LEU 62 HD23 -0.74 -0.02 0.02 -0.04 0.89 0.11 1x3zA1 CYS 63 H -0.05 0.51 -0.11 -0.55 8.50 8.31 1x3zA1 CYS 63 HA 0.09 -0.10 -0.02 -0.75 4.58 3.79 1x3zA1 CYS 63 HB2 0.01 0.38 0.00 -0.04 2.97 3.33 1x3zA1 CYS 63 HB3 0.02 0.03 -0.04 -0.04 2.97 2.94 1x3zA1 THR 64 H -0.09 0.24 -0.57 -0.55 8.28 7.31 1x3zA1 THR 64 HA 0.00 0.14 0.89 -0.75 4.39 4.66 1x3zA1 THR 64 HB -0.07 -0.04 0.02 -0.04 4.32 4.19 1x3zA1 THR 64 HG23 -0.03 -0.01 -0.21 -0.04 1.22 0.93 1x3zA1 VAL 65 H -0.26 0.48 0.15 -0.55 8.24 8.06 1x3zA1 VAL 65 HA -0.29 0.04 0.24 -0.75 4.13 3.37 1x3zA1 VAL 65 HB -0.58 -0.02 -0.15 -0.04 2.12 1.33 1x3zA1 VAL 65 HG13 -0.16 -0.02 0.05 -0.04 0.97 0.81 1x3zA1 VAL 65 HG23 -0.97 0.02 -0.02 -0.04 0.95 -0.06 1x3zA1 TYR 66 H 0.10 0.14 -0.65 -0.55 8.29 7.32 1x3zA1 TYR 66 HA 0.26 0.09 0.42 -0.75 4.56 4.57 1x3zA1 TYR 66 HB2 0.07 0.06 -0.05 -0.04 3.06 3.10 1x3zA1 TYR 66 HB3 0.09 -0.03 0.07 -0.04 2.98 3.07 1x3zA1 TYR 66 HD2 0.04 0.09 -0.01 -0.04 7.15 7.23 1x3zA1 TYR 66 HE2 -0.10 0.01 -0.00 -0.04 6.85 6.72 1x3zA1 ASP 67 H 0.05 0.82 -0.31 -0.55 8.40 8.41 1x3zA1 ASP 67 HA 0.29 0.08 0.77 -0.75 4.63 5.03 1x3zA1 ASP 67 HB2 0.03 0.11 0.27 -0.04 2.71 3.07 1x3zA1 ASP 67 HB3 0.04 -0.04 0.16 -0.04 2.70 2.81 1x3zA1 ASN 68 H 0.49 0.28 -0.21 -0.55 8.53 8.55 1x3zA1 ASN 68 HA -0.10 0.18 0.73 -0.75 4.76 4.82 1x3zA1 ASN 68 HB2 -0.41 0.13 -0.01 -0.04 2.88 2.56 1x3zA1 ASN 68 HB3 -0.52 0.19 -0.09 -0.04 2.79 2.32 1x3zA1 ASN 68 HD21 -1.92 -0.07 0.03 -0.04 7.03 5.03 1x3zA1 ASN 68 HD22 -2.61 0.17 0.05 -0.04 7.74 5.31 1x3zA1 PRO 69 HA 0.11 0.08 -0.03 -0.51 4.44 4.09 1x3zA1 PRO 69 HB2 -0.03 0.05 -0.01 -0.04 2.28 2.25 1x3zA1 PRO 69 HB3 -0.12 0.08 0.06 -0.04 2.02 2.00 1x3zA1 PRO 69 HG2 -0.06 0.07 0.06 -0.04 2.03 2.06 1x3zA1 PRO 69 HG3 -0.09 0.10 0.04 -0.04 2.03 2.04 1x3zA1 PRO 69 HD2 -0.06 0.05 0.14 -0.04 3.68 3.77 1x3zA1 PRO 69 HD3 -0.08 0.24 0.21 -0.04 3.65 3.99 1x3zA1 SER 70 H -0.01 0.14 -0.19 -0.55 8.46 7.86 1x3zA1 SER 70 HA 0.07 0.10 0.54 -0.75 4.49 4.45 1x3zA1 SER 70 HB2 0.10 0.03 -0.05 -0.04 3.95 4.00 1x3zA1 SER 70 HB3 0.04 0.05 0.08 -0.04 3.93 4.05 1x3zA1 TRP 71 H 0.15 0.25 -0.06 -0.55 7.97 7.76 1x3zA1 TRP 71 HA 0.00 -0.00 0.31 -0.75 4.62 4.18 1x3zA1 TRP 71 HB2 -0.05 0.25 0.22 -0.04 3.23 3.60 1x3zA1 TRP 71 HB3 -0.09 -0.01 -0.01 -0.04 3.23 3.08 1x3zA1 TRP 71 HD1 0.00 -0.04 -0.04 -0.04 7.22 7.10 1x3zA1 TRP 71 HE1 -0.01 -0.00 0.01 -0.04 10.20 10.15 1x3zA1 TRP 71 HE3 -0.09 0.02 0.04 -0.04 7.59 7.53 1x3zA1 TRP 71 HZ2 -0.05 -0.03 0.03 -0.04 7.44 7.36 1x3zA1 TRP 71 HZ3 -0.39 -0.03 -0.15 -0.04 7.13 6.53 1x3zA1 TRP 71 HH2 -0.15 -0.01 0.03 -0.04 7.19 7.01 1x3zA1 HIS 72 H 0.38 0.30 -0.16 -0.55 8.41 8.39 1x3zA1 HIS 72 HA 0.09 0.03 0.24 -0.75 4.63 4.24 1x3zA1 HIS 72 HB2 0.04 0.08 0.07 -0.04 3.26 3.41 1x3zA1 HIS 72 HB3 0.01 0.08 0.07 -0.04 3.20 3.31 1x3zA1 HIS 72 HD2 0.05 0.00 -0.18 -0.04 6.97 6.80 1x3zA1 HIS 72 HE1 0.08 -0.33 0.17 -0.04 7.75 7.63 1x3zA1 SER 73 H 0.16 0.41 -0.33 -0.55 8.46 8.16 1x3zA1 SER 73 HA 0.04 0.05 0.55 -0.75 4.49 4.37 1x3zA1 SER 73 HB2 0.04 -0.05 0.08 -0.04 3.95 3.97 1x3zA1 SER 73 HB3 0.05 0.01 0.14 -0.04 3.93 4.08 1x3zA1 ILE 74 H 0.12 0.52 0.02 -0.55 8.25 8.36 1x3zA1 ILE 74 HA 0.06 0.01 0.45 -0.75 4.18 3.94 1x3zA1 ILE 74 HB 0.09 0.13 0.21 -0.04 1.89 2.29 1x3zA1 ILE 74 HG12 0.14 -0.09 -0.02 -0.04 1.49 1.48 1x3zA1 ILE 74 HG13 0.09 -0.02 0.03 -0.04 1.21 1.27 1x3zA1 ILE 74 HG23 0.04 -0.02 -0.14 -0.04 0.93 0.78 1x3zA1 ILE 74 HD13 0.13 0.11 -0.03 -0.04 0.88 1.05 1x3zA1 VAL 75 H 0.05 0.56 -0.13 -0.55 8.24 8.17 1x3zA1 VAL 75 HA 0.01 0.03 0.42 -0.75 4.13 3.84 1x3zA1 VAL 75 HB -0.04 -0.06 0.01 -0.04 2.12 1.99 1x3zA1 VAL 75 HG13 -0.00 0.15 -0.02 -0.04 0.97 1.05 1x3zA1 VAL 75 HG23 -0.03 -0.00 -0.15 -0.04 0.95 0.73 1x3zA1 LEU 76 H 0.01 0.48 -0.12 -0.55 8.37 8.19 1x3zA1 LEU 76 HA -0.06 -0.03 0.34 -0.75 4.35 3.85 1x3zA1 LEU 76 HB2 -0.03 0.03 0.23 -0.04 1.64 1.82 1x3zA1 LEU 76 HB3 -0.07 -0.07 0.04 -0.04 1.64 1.50 1x3zA1 LEU 76 HG -0.13 0.16 0.10 -0.04 1.64 1.73 1x3zA1 LEU 76 HD13 -0.22 0.02 0.03 -0.04 0.93 0.72 1x3zA1 LEU 76 HD23 -0.52 -0.03 -0.06 -0.04 0.89 0.24 1x3zA1 GLU 77 H 0.02 0.66 -0.09 -0.55 8.60 8.65 1x3zA1 GLU 77 HA 0.03 -0.06 0.56 -0.75 4.29 4.06 1x3zA1 GLU 77 HB2 0.04 0.14 0.25 -0.04 2.09 2.47 1x3zA1 GLU 77 HB3 0.05 -0.01 -0.03 -0.04 1.99 1.96 1x3zA1 GLU 77 HG2 0.04 -0.06 0.03 -0.04 2.34 2.31 1x3zA1 GLU 77 HG3 0.03 -0.04 0.08 -0.04 2.34 2.37 1x3zA1 THR 78 H 0.05 0.34 -0.18 -0.55 8.28 7.95 1x3zA1 THR 78 HA 0.10 -0.03 0.09 -0.75 4.39 3.79 1x3zA1 THR 78 HB 0.12 -0.05 0.08 -0.04 4.32 4.43 1x3zA1 THR 78 HG23 0.18 -0.02 0.03 -0.04 1.22 1.37 1x3zA1 LEU 79 H 0.04 0.62 0.06 -0.55 8.37 8.54 1x3zA1 LEU 79 HA 0.17 0.04 0.52 -0.75 4.35 4.32 1x3zA1 LEU 79 HB2 0.01 0.03 -0.05 -0.04 1.64 1.60 1x3zA1 LEU 79 HB3 -0.09 -0.14 -0.02 -0.04 1.64 1.36 1x3zA1 LEU 79 HG -0.04 0.16 0.03 -0.04 1.64 1.75 1x3zA1 LEU 79 HD13 0.06 -0.03 -0.08 -0.04 0.93 0.84 1x3zA1 LEU 79 HD23 -0.26 -0.01 -0.05 -0.04 0.89 0.54 1x3zA1 ASP 80 H 0.02 0.13 0.09 -0.55 8.40 8.09 1x3zA1 ASP 80 HA 0.05 0.25 0.82 -0.75 4.63 5.00 1x3zA1 ASP 80 HB2 0.16 0.17 0.12 -0.04 2.71 3.12 1x3zA1 ASP 80 HB3 0.05 -0.02 0.23 -0.04 2.70 2.92 1x3zA1 LEU 81 H 0.02 0.62 -0.05 -0.55 8.37 8.41 1x3zA1 LEU 81 HA -0.01 0.01 0.20 -0.75 4.35 3.80 1x3zA1 LEU 81 HB2 0.08 0.03 0.07 -0.04 1.64 1.78 1x3zA1 LEU 81 HB3 0.23 -0.04 0.01 -0.04 1.64 1.79 1x3zA1 LEU 81 HG 0.03 0.16 -0.00 -0.04 1.64 1.79 1x3zA1 LEU 81 HD13 0.02 -0.00 0.04 -0.04 0.93 0.95 1x3zA1 LEU 81 HD23 0.09 -0.03 -0.01 -0.04 0.89 0.91 1x3zA1 ASP 82 H 0.05 0.11 -0.43 -0.55 8.40 7.58 1x3zA1 ASP 82 HA 0.10 0.08 0.46 -0.75 4.63 4.52 1x3zA1 ASP 82 HB2 0.05 -0.01 0.09 -0.04 2.71 2.80 1x3zA1 ASP 82 HB3 0.05 0.05 -0.01 -0.04 2.70 2.74 1x3zA1 LEU 83 H 0.02 0.13 -0.01 -0.55 8.37 7.97 1x3zA1 LEU 83 HA 0.04 0.02 0.34 -0.75 4.35 3.99 1x3zA1 LEU 83 HB2 0.06 -0.00 0.13 -0.04 1.64 1.78 1x3zA1 LEU 83 HB3 -0.00 0.10 0.17 -0.04 1.64 1.86 1x3zA1 LEU 83 HG 0.06 0.01 -0.23 -0.04 1.64 1.44 1x3zA1 LEU 83 HD13 0.07 -0.01 0.03 -0.04 0.93 0.97 1x3zA1 LEU 83 HD23 0.21 0.01 0.00 -0.04 0.89 1.08 1x3zA1 ILE 84 H -0.15 0.56 -0.23 -0.55 8.25 7.88 1x3zA1 ILE 84 HA -0.15 0.02 0.32 -0.75 4.18 3.60 1x3zA1 ILE 84 HB -0.27 0.06 0.04 -0.04 1.89 1.68 1x3zA1 ILE 84 HG12 -0.52 -0.02 -0.07 -0.04 1.49 0.85 1x3zA1 ILE 84 HG13 -0.57 0.09 -0.05 -0.04 1.21 0.64 1x3zA1 ILE 84 HG23 -0.40 -0.01 -0.16 -0.04 0.93 0.32 1x3zA1 ILE 84 HD13 -0.40 -0.01 -0.20 -0.04 0.88 0.22 1x3zA1 TYR 85 H 0.06 0.61 -0.08 -0.55 8.29 8.34 1x3zA1 TYR 85 HA 0.04 -0.03 0.25 -0.75 4.56 4.06 1x3zA1 TYR 85 HB2 0.04 0.18 0.22 -0.04 3.06 3.45 1x3zA1 TYR 85 HB3 0.06 -0.05 -0.01 -0.04 2.98 2.94 1x3zA1 TYR 85 HD2 0.12 0.09 0.05 -0.04 7.15 7.36 1x3zA1 TYR 85 HE2 0.16 -0.01 -0.01 -0.04 6.85 6.95 1x3zA1 LYS 86 H 0.13 0.68 0.01 -0.55 8.42 8.69 1x3zA1 LYS 86 HA 0.08 -0.02 0.44 -0.75 4.32 4.07 1x3zA1 LYS 86 HB2 0.06 -0.06 0.05 -0.04 1.87 1.88 1x3zA1 LYS 86 HB3 0.06 0.21 0.12 -0.04 1.79 2.13 1x3zA1 LYS 86 HG2 0.05 -0.01 -0.02 -0.04 1.46 1.44 1x3zA1 LYS 86 HG3 0.05 0.01 -0.38 -0.04 1.46 1.10 1x3zA1 LYS 86 HD2 0.04 -0.02 -0.03 -0.04 1.69 1.65 1x3zA1 LYS 86 HD3 0.04 -0.01 -0.05 -0.04 1.68 1.63 1x3zA1 LYS 86 HE2 0.04 -0.00 -0.02 -0.04 2.99 2.96 1x3zA1 LYS 86 HE3 0.04 -0.03 -0.06 -0.04 2.99 2.91 1x3zA1 ASN 87 H 0.04 0.60 -0.24 -0.55 8.53 8.38 1x3zA1 ASN 87 HA 0.04 0.00 0.44 -0.75 4.76 4.48 1x3zA1 ASN 87 HB2 0.01 0.20 0.19 -0.04 2.88 3.24 1x3zA1 ASN 87 HB3 0.03 -0.08 -0.01 -0.04 2.79 2.69 1x3zA1 ASN 87 HD21 0.08 -0.07 -0.04 -0.04 7.03 6.96 1x3zA1 ASN 87 HD22 0.05 -0.02 -0.04 -0.04 7.74 7.69 1x3zA1 VAL 88 H 0.00 0.55 0.04 -0.55 8.24 8.29 1x3zA1 VAL 88 HA -0.05 -0.01 0.29 -0.75 4.13 3.60 1x3zA1 VAL 88 HB 0.03 0.09 0.09 -0.04 2.12 2.29 1x3zA1 VAL 88 HG13 -0.50 -0.04 -0.13 -0.04 0.97 0.26 1x3zA1 VAL 88 HG23 -0.16 0.13 -0.01 -0.04 0.95 0.87 1x3zA1 ASP 89 H 0.09 0.65 -0.36 -0.55 8.40 8.24 1x3zA1 ASP 89 HA 0.19 -0.01 0.41 -0.75 4.63 4.46 1x3zA1 ASP 89 HB2 0.10 0.18 0.12 -0.04 2.71 3.07 1x3zA1 ASP 89 HB3 0.11 -0.05 0.01 -0.04 2.70 2.72 1x3zA1 LYS 90 H 0.05 0.43 -0.05 -0.55 8.42 8.29 1x3zA1 LYS 90 HA 0.03 0.02 0.58 -0.75 4.32 4.20 1x3zA1 LYS 90 HB2 0.04 0.06 0.19 -0.04 1.87 2.11 1x3zA1 LYS 90 HB3 0.03 0.14 0.25 -0.04 1.79 2.17 1x3zA1 LYS 90 HG2 0.02 -0.02 -0.15 -0.04 1.46 1.27 1x3zA1 LYS 90 HG3 0.02 -0.03 0.05 -0.04 1.46 1.46 1x3zA1 LYS 90 HD2 0.03 -0.00 -0.00 -0.04 1.69 1.68 1x3zA1 LYS 90 HD3 0.03 -0.02 -0.01 -0.04 1.68 1.63 1x3zA1 LYS 90 HE2 0.03 -0.01 0.00 -0.04 2.99 2.97 1x3zA1 LYS 90 HE3 0.04 0.04 -0.01 -0.04 2.99 3.02 1x3zA1 GLU 91 H 0.00 0.66 -0.06 -0.55 8.60 8.66 1x3zA1 GLU 91 HA -0.01 0.04 0.32 -0.75 4.29 3.88 1x3zA1 GLU 91 HB2 0.04 0.10 0.09 -0.04 2.09 2.28 1x3zA1 GLU 91 HB3 0.06 -0.00 0.01 -0.04 1.99 2.02 1x3zA1 GLU 91 HG2 0.18 -0.02 0.00 -0.04 2.34 2.46 1x3zA1 GLU 91 HG3 0.16 -0.04 0.08 -0.04 2.34 2.51 1x3zA1 PHE 92 H -0.02 0.29 -0.45 -0.55 8.34 7.61 1x3zA1 PHE 92 HA -0.75 -0.01 0.65 -0.75 4.62 3.75 1x3zA1 PHE 92 HB2 -0.24 0.17 0.14 -0.04 3.15 3.17 1x3zA1 PHE 92 HB3 -0.04 0.08 0.11 -0.04 3.06 3.17 1x3zA1 PHE 92 HD2 -0.25 0.03 -0.05 -0.04 7.28 6.98 1x3zA1 PHE 92 HE2 0.05 -0.07 -0.09 -0.04 7.38 7.22 1x3zA1 PHE 92 HZ 0.05 -0.03 -0.01 -0.04 7.32 7.29 1x3zA1 ALA 93 H 0.04 0.48 -0.04 -0.55 8.40 8.33 1x3zA1 ALA 93 HA -0.09 0.01 0.41 -0.75 4.34 3.91 1x3zA1 ALA 93 HB3 0.01 0.02 0.14 -0.04 1.41 1.54 1x3zA1 LYS 94 H -0.07 0.25 -0.32 -0.55 8.42 7.72 1x3zA1 LYS 94 HA -0.04 0.01 0.48 -0.75 4.32 4.02 1x3zA1 LYS 94 HB2 -0.03 0.08 0.05 -0.04 1.87 1.93 1x3zA1 LYS 94 HB3 -0.00 -0.06 -0.05 -0.04 1.79 1.64 1x3zA1 LYS 94 HG2 -0.01 -0.03 0.02 -0.04 1.46 1.40 1x3zA1 LYS 94 HG3 -0.01 0.08 0.02 -0.04 1.46 1.51 1x3zA1 LYS 94 HD2 0.02 -0.01 -0.03 -0.04 1.69 1.63 1x3zA1 LYS 94 HD3 0.02 -0.04 -0.02 -0.04 1.68 1.60 1x3zA1 LYS 94 HE2 0.01 -0.03 -0.02 -0.04 2.99 2.91 1x3zA1 LYS 94 HE3 0.01 0.03 -0.04 -0.04 2.99 2.95 1x3zA1 ASP 95 H -0.19 0.21 -0.26 -0.55 8.40 7.62 1x3zA1 ASP 95 HA -0.02 -0.06 0.36 -0.75 4.63 4.15 1x3zA1 ASP 95 HB2 -0.04 0.05 0.15 -0.04 2.71 2.83 1x3zA1 ASP 95 HB3 -0.44 0.19 0.14 -0.04 2.70 2.54 1x3zA1 GLY 96 H -0.03 0.13 -0.01 -0.55 8.43 7.97 1x3zA1 GLY 96 HA2 -0.10 0.08 0.17 -0.51 4.01 3.64 1x3zA1 GLY 96 HA3 -0.06 0.07 0.47 -0.51 4.01 3.98 1x3zA1 HIS 97 H 0.02 0.10 -0.09 -0.55 8.41 7.89 1x3zA1 HIS 97 HA 0.02 0.19 0.55 -0.75 4.63 4.64 1x3zA1 HIS 97 HB2 -0.03 0.00 0.10 -0.04 3.26 3.29 1x3zA1 HIS 97 HB3 -0.09 -0.15 0.13 -0.04 3.20 3.05 1x3zA1 HIS 97 HD2 0.09 0.01 -0.02 -0.04 6.97 7.01 1x3zA1 HIS 97 HE1 0.21 0.03 -0.03 -0.04 7.75 7.91 1x3zA1 ALA 98 H 0.07 0.07 -0.03 -0.55 8.40 7.97 1x3zA1 ALA 98 HA 0.10 0.26 0.85 -0.75 4.34 4.80 1x3zA1 ALA 98 HB3 0.24 0.01 0.03 -0.04 1.41 1.65 1x3zA1 GLU 99 H 0.03 0.25 -0.15 -0.55 8.60 8.18 1x3zA1 GLU 99 HA 0.02 0.08 0.37 -0.75 4.29 4.00 1x3zA1 GLU 99 HB2 0.03 0.06 -0.07 -0.04 2.09 2.07 1x3zA1 GLU 99 HB3 0.03 0.05 0.03 -0.04 1.99 2.06 1x3zA1 GLU 99 HG2 0.05 0.05 -0.08 -0.04 2.34 2.32 1x3zA1 GLU 99 HG3 0.07 -0.13 -0.47 -0.04 2.34 1.77 1x3zA1 GLY 100 H 0.06 0.20 -0.03 -0.55 8.43 8.11 1x3zA1 GLY 100 HA2 0.07 0.09 0.59 -0.51 4.01 4.25 1x3zA1 GLY 100 HA3 0.05 0.01 0.40 -0.51 4.01 3.96 1x3zA1 GLU 101 H 0.10 0.19 0.14 -0.55 8.60 8.48 1x3zA1 GLU 101 HA 0.10 0.23 1.01 -0.75 4.29 4.88 1x3zA1 GLU 101 HB2 0.08 0.57 0.13 -0.04 2.09 2.83 1x3zA1 GLU 101 HB3 -0.07 -0.22 0.07 -0.04 1.99 1.73 1x3zA1 GLU 101 HG2 0.18 0.08 -0.00 -0.04 2.34 2.55 1x3zA1 GLU 101 HG3 0.42 0.03 0.07 -0.04 2.34 2.82 1x3zA1 ASN 102 H 0.16 0.25 0.16 -0.55 8.53 8.56 1x3zA1 ASN 102 HA 0.11 0.16 0.39 -0.75 4.76 4.67 1x3zA1 ASN 102 HB2 0.21 0.04 0.07 -0.04 2.88 3.16 1x3zA1 ASN 102 HB3 0.18 -0.12 0.18 -0.04 2.79 2.99 1x3zA1 ASN 102 HD21 0.06 0.09 0.02 -0.04 7.03 7.16 1x3zA1 ASN 102 HD22 0.10 -0.06 -0.04 -0.04 7.74 7.71 1x3zA1 ILE 103 H -0.14 0.16 -0.74 -0.55 8.25 6.98 1x3zA1 ILE 103 HA -0.06 -0.04 0.28 -0.75 4.18 3.60 1x3zA1 ILE 103 HB -1.42 0.00 0.05 -0.04 1.89 0.49 1x3zA1 ILE 103 HG12 0.05 -0.01 0.02 -0.04 1.49 1.52 1x3zA1 ILE 103 HG13 -0.39 -0.03 0.05 -0.04 1.21 0.80 1x3zA1 ILE 103 HG23 0.18 0.04 -0.10 -0.04 0.93 1.01 1x3zA1 ILE 103 HD13 -0.41 0.03 -0.01 -0.04 0.88 0.45 1x3zA1 TYR 104 H 0.22 0.23 -0.42 -0.55 8.29 7.78 1x3zA1 TYR 104 HA 0.01 0.08 0.35 -0.75 4.56 4.24 1x3zA1 TYR 104 HB2 -0.70 0.06 0.08 -0.04 3.06 2.46 1x3zA1 TYR 104 HB3 -0.17 0.00 0.04 -0.04 2.98 2.81 1x3zA1 TYR 104 HD2 -1.22 0.01 -0.16 -0.04 7.15 5.74 1x3zA1 TYR 104 HE2 -0.09 0.03 -0.09 -0.04 6.85 6.66 1x3zA1 THR 105 H 0.20 0.47 -0.09 -0.55 8.28 8.32 1x3zA1 THR 105 HA 0.10 0.11 0.39 -0.75 4.39 4.24 1x3zA1 THR 105 HB 0.20 0.07 0.09 -0.04 4.32 4.64 1x3zA1 THR 105 HG23 0.21 -0.01 0.15 -0.04 1.22 1.53 1x3zA1 ASP 106 H 0.14 0.23 -0.25 -0.55 8.40 7.98 1x3zA1 ASP 106 HA 0.14 0.03 0.52 -0.75 4.63 4.56 1x3zA1 ASP 106 HB2 -0.06 0.27 0.19 -0.04 2.71 3.06 1x3zA1 ASP 106 HB3 -0.29 0.04 -0.02 -0.04 2.70 2.38 1x3zA1 TYR 107 H 0.02 0.38 -0.09 -0.55 8.29 8.06 1x3zA1 TYR 107 HA -0.19 0.03 0.37 -0.75 4.56 4.01 1x3zA1 TYR 107 HB2 -0.37 0.17 0.17 -0.04 3.06 2.98 1x3zA1 TYR 107 HB3 -0.21 -0.01 -0.01 -0.04 2.98 2.72 1x3zA1 TYR 107 HD2 -0.01 0.04 -0.03 -0.04 7.15 7.10 1x3zA1 TYR 107 HE2 0.01 -0.05 -0.03 -0.04 6.85 6.73 1x3zA1 LEU 108 H -0.17 0.37 -0.29 -0.55 8.37 7.74 1x3zA1 LEU 108 HA -0.22 0.01 0.32 -0.75 4.35 3.71 1x3zA1 LEU 108 HB2 -0.12 0.01 0.09 -0.04 1.64 1.57 1x3zA1 LEU 108 HB3 -0.12 0.23 0.19 -0.04 1.64 1.90 1x3zA1 LEU 108 HG -0.40 -0.01 -0.37 -0.04 1.64 0.82 1x3zA1 LEU 108 HD13 -0.42 -0.01 -0.03 -0.04 0.93 0.43 1x3zA1 LEU 108 HD23 -0.05 0.01 -0.02 -0.04 0.89 0.79 1x3zA1 VAL 109 H -0.19 0.51 -0.08 -0.55 8.24 7.92 1x3zA1 VAL 109 HA -0.19 0.01 0.37 -0.75 4.13 3.56 1x3zA1 VAL 109 HB -0.06 0.15 0.18 -0.04 2.12 2.35 1x3zA1 VAL 109 HG13 0.22 -0.01 -0.20 -0.04 0.97 0.94 1x3zA1 VAL 109 HG23 -0.87 0.02 0.01 -0.04 0.95 0.08 1x3zA1 LYS 110 H -0.19 0.58 -0.14 -0.55 8.42 8.11 1x3zA1 LYS 110 HA 0.01 -0.01 0.25 -0.75 4.32 3.81 1x3zA1 LYS 110 HB2 -0.20 0.10 0.13 -0.04 1.87 1.86 1x3zA1 LYS 110 HB3 -0.13 -0.02 0.01 -0.04 1.79 1.60 1x3zA1 LYS 110 HG2 -0.55 -0.06 -0.01 -0.04 1.46 0.80 1x3zA1 LYS 110 HG3 -0.77 0.22 0.01 -0.04 1.46 0.88 1x3zA1 LYS 110 HD2 -0.54 -0.02 -0.07 -0.04 1.69 1.02 1x3zA1 LYS 110 HD3 -0.32 0.01 -0.02 -0.04 1.68 1.31 1x3zA1 LYS 110 HE2 -1.39 -0.01 -0.05 -0.04 2.99 1.50 1x3zA1 LYS 110 HE3 -1.34 -0.06 -0.10 -0.04 2.99 1.45 1x3zA1 GLU 111 H -0.07 0.74 -0.15 -0.55 8.60 8.58 1x3zA1 GLU 111 HA 0.04 0.01 0.65 -0.75 4.29 4.23 1x3zA1 GLU 111 HB2 -0.02 -0.03 0.05 -0.04 2.09 2.05 1x3zA1 GLU 111 HB3 -0.10 0.13 0.18 -0.04 1.99 2.16 1x3zA1 GLU 111 HG2 -0.07 0.11 0.05 -0.04 2.34 2.39 1x3zA1 GLU 111 HG3 -0.07 -0.02 -0.29 -0.04 2.34 1.91 1x3zA1 LEU 112 H -0.10 0.87 0.09 -0.55 8.37 8.68 1x3zA1 LEU 112 HA 0.06 -0.06 0.46 -0.75 4.35 4.06 1x3zA1 LEU 112 HB2 -0.09 0.14 0.15 -0.04 1.64 1.80 1x3zA1 LEU 112 HB3 0.03 -0.05 -0.11 -0.04 1.64 1.46 1x3zA1 LEU 112 HG -0.61 -0.02 -0.11 -0.04 1.64 0.86 1x3zA1 LEU 112 HD13 -0.44 -0.02 -0.04 -0.04 0.93 0.38 1x3zA1 LEU 112 HD23 -0.74 0.05 -0.16 -0.04 0.89 -0.01 1x3zA1 LEU 113 H 0.15 0.68 -0.40 -0.55 8.37 8.25 1x3zA1 LEU 113 HA 0.00 -0.03 0.31 -0.75 4.35 3.88 1x3zA1 LEU 113 HB2 0.13 0.11 0.03 -0.04 1.64 1.87 1x3zA1 LEU 113 HB3 0.09 0.07 -0.05 -0.04 1.64 1.71 1x3zA1 LEU 113 HG 0.04 -0.01 -0.30 -0.04 1.64 1.33 1x3zA1 LEU 113 HD13 -0.24 -0.01 -0.16 -0.04 0.93 0.47 1x3zA1 LEU 113 HD23 0.20 -0.01 -0.31 -0.04 0.89 0.73 1x3zA1 ARG 114 H 0.12 0.44 -0.04 -0.55 8.46 8.42 1x3zA1 ARG 114 HA 0.13 0.07 0.56 -0.75 4.34 4.35 1x3zA1 ARG 114 HB2 0.09 -0.04 0.10 -0.04 1.90 2.01 1x3zA1 ARG 114 HB3 0.08 0.06 0.13 -0.04 1.80 2.03 1x3zA1 ARG 114 HG2 0.08 -0.02 0.08 -0.04 1.67 1.78 1x3zA1 ARG 114 HG3 0.14 0.07 0.12 -0.04 1.67 1.95 1x3zA1 ARG 114 HD2 0.08 -0.01 -0.02 -0.04 3.22 3.23 1x3zA1 ARG 114 HD3 0.08 -0.03 -0.03 -0.04 3.22 3.21 1x3zA1 TYR 115 H 0.26 0.81 0.01 -0.55 8.29 8.82 1x3zA1 TYR 115 HA 0.11 -0.03 0.32 -0.75 4.56 4.21 1x3zA1 TYR 115 HB2 0.06 -0.02 0.07 -0.04 3.06 3.13 1x3zA1 TYR 115 HB3 0.10 0.09 0.16 -0.04 2.98 3.30 1x3zA1 TYR 115 HD2 0.09 0.03 -0.04 -0.04 7.15 7.20 1x3zA1 TYR 115 HE2 -0.00 0.03 -0.01 -0.04 6.85 6.82 1x3zA1 PHE 116 H 0.41 0.66 -0.25 -0.55 8.34 8.61 1x3zA1 PHE 116 HA -0.01 -0.07 0.24 -0.75 4.62 4.03 1x3zA1 PHE 116 HB2 0.32 0.10 0.10 -0.04 3.15 3.64 1x3zA1 PHE 116 HB3 -0.00 0.12 0.07 -0.04 3.06 3.20 1x3zA1 PHE 116 HD2 -0.14 0.04 -0.11 -0.04 7.28 7.02 1x3zA1 PHE 116 HE2 -0.50 -0.03 -0.14 -0.04 7.38 6.67 1x3zA1 PHE 116 HZ -1.38 -0.04 -0.15 -0.04 7.32 5.71 1x3zA1 LYS 117 H 0.24 0.34 -0.23 -0.55 8.42 8.23 1x3zA1 LYS 117 HA 0.35 0.05 0.40 -0.75 4.32 4.37 1x3zA1 LYS 117 HB2 0.45 0.13 0.12 -0.04 1.87 2.53 1x3zA1 LYS 117 HB3 0.21 0.07 0.22 -0.04 1.79 2.26 1x3zA1 LYS 117 HG2 0.15 -0.10 -0.02 -0.04 1.46 1.44 1x3zA1 LYS 117 HG3 0.20 0.03 -0.36 -0.04 1.46 1.28 1x3zA1 LYS 117 HD2 0.38 -0.05 0.04 -0.04 1.69 2.01 1x3zA1 LYS 117 HD3 0.18 0.22 0.05 -0.04 1.68 2.08 1x3zA1 LYS 117 HE2 0.07 -0.04 -0.02 -0.04 2.99 2.96 1x3zA1 LYS 117 HE3 0.06 -0.05 0.00 -0.04 2.99 2.96 1x3zA1 GLN 118 H 0.10 0.79 0.09 -0.55 8.47 8.90 1x3zA1 GLN 118 HA 0.07 0.06 0.55 -0.75 4.36 4.29 1x3zA1 GLN 118 HB2 0.08 0.11 0.14 -0.04 2.15 2.43 1x3zA1 GLN 118 HB3 0.05 -0.05 -0.06 -0.04 2.02 1.93 1x3zA1 GLN 118 HG2 0.05 -0.07 0.01 -0.04 2.40 2.35 1x3zA1 GLN 118 HG3 0.05 0.02 0.07 -0.04 2.39 2.48 1x3zA1 GLN 118 HE21 0.07 -0.04 -0.03 -0.04 6.97 6.93 1x3zA1 GLN 118 HE22 0.07 0.06 -0.06 -0.04 7.69 7.71 1x3zA1 ASP 119 H -0.08 0.47 0.04 -0.55 8.40 8.29 1x3zA1 ASP 119 HA -0.05 0.17 0.79 -0.75 4.63 4.78 1x3zA1 ASP 119 HB2 -0.42 -0.00 0.09 -0.04 2.71 2.34 1x3zA1 ASP 119 HB3 -0.04 -0.05 0.01 -0.04 2.70 2.58 1x3zA1 PHE 120 H -0.26 0.42 0.14 -0.55 8.34 8.09 1x3zA1 PHE 120 HA -0.25 0.02 0.14 -0.75 4.62 3.77 1x3zA1 PHE 120 HB2 -0.71 -0.12 -0.00 -0.04 3.15 2.28 1x3zA1 PHE 120 HB3 -0.38 0.03 0.18 -0.04 3.06 2.85 1x3zA1 PHE 120 HD2 -0.05 -0.04 -0.12 -0.04 7.28 7.03 1x3zA1 PHE 120 HE2 0.17 -0.00 -0.10 -0.04 7.38 7.40 1x3zA1 PHE 120 HZ 0.11 0.05 -0.02 -0.04 7.32 7.41 1x3zA1 PHE 121 H -0.29 0.66 0.14 -0.55 8.34 8.29 1x3zA1 PHE 121 HA -0.51 0.20 0.41 -0.75 4.62 3.97 1x3zA1 PHE 121 HB2 -1.69 -0.09 -0.06 -0.04 3.15 1.27 1x3zA1 PHE 121 HB3 -1.75 -0.00 -0.18 -0.04 3.06 1.08 1x3zA1 PHE 121 HD2 -1.44 0.06 -0.26 -0.04 7.28 5.60 1x3zA1 PHE 121 HE2 -0.22 0.00 -0.29 -0.04 7.38 6.83 1x3zA1 PHE 121 HZ -0.03 -0.07 -0.28 -0.04 7.32 6.90 1x3zA1 LYS 122 H -0.84 0.42 0.26 -0.55 8.42 7.71 1x3zA1 LYS 122 HA 0.11 0.17 0.84 -0.75 4.32 4.69 1x3zA1 LYS 122 HB2 -0.18 0.09 0.02 -0.04 1.87 1.76 1x3zA1 LYS 122 HB3 -0.29 0.04 0.19 -0.04 1.79 1.70 1x3zA1 LYS 122 HG2 0.01 0.07 -0.01 -0.04 1.46 1.49 1x3zA1 LYS 122 HG3 -0.04 -0.01 0.03 -0.04 1.46 1.39 1x3zA1 LYS 122 HD2 -0.12 0.00 -0.04 -0.04 1.69 1.49 1x3zA1 LYS 122 HD3 -0.18 -0.05 -0.13 -0.04 1.68 1.28 1x3zA1 LYS 122 HE2 -0.06 0.29 -0.05 -0.04 2.99 3.12 1x3zA1 LYS 122 HE3 -0.08 -0.04 -0.04 -0.04 2.99 2.79 1x3zA1 TRP 123 H 0.41 0.19 0.18 -0.55 7.97 8.20 1x3zA1 TRP 123 HA 0.42 0.25 1.02 -0.75 4.62 5.55 1x3zA1 TRP 123 HB2 -0.11 0.05 0.07 -0.04 3.23 3.19 1x3zA1 TRP 123 HB3 -0.03 -0.01 0.10 -0.04 3.23 3.24 1x3zA1 TRP 123 HD1 -0.09 -0.09 -0.45 -0.04 7.22 6.56 1x3zA1 TRP 123 HE1 -0.08 0.01 -0.17 -0.04 10.20 9.92 1x3zA1 TRP 123 HE3 -1.57 0.09 -0.07 -0.04 7.59 6.00 1x3zA1 TRP 123 HZ2 -0.06 0.03 0.03 -0.04 7.44 7.40 1x3zA1 TRP 123 HZ3 -0.64 -0.07 -0.10 -0.04 7.13 6.27 1x3zA1 TRP 123 HH2 -0.04 -0.11 0.08 -0.04 7.19 7.07 1x3zA1 CYS 124 H -0.83 0.42 0.05 -0.55 8.50 7.58 1x3zA1 CYS 124 HA -0.18 0.20 0.85 -0.75 4.58 4.71 1x3zA1 CYS 124 HB2 -0.37 0.08 -0.27 -0.04 2.97 2.37 1x3zA1 CYS 124 HB3 -0.47 -0.10 -0.10 -0.04 2.97 2.26 1x3zA1 ASN 125 H 0.03 0.23 0.01 -0.55 8.53 8.25 1x3zA1 ASN 125 HA 0.16 0.04 0.53 -0.75 4.76 4.74 1x3zA1 ASN 125 HB2 0.19 -0.00 0.06 -0.04 2.88 3.09 1x3zA1 ASN 125 HB3 0.03 -0.04 0.17 -0.04 2.79 2.91 1x3zA1 ASN 125 HD21 0.04 -0.02 -0.04 -0.04 7.03 6.97 1x3zA1 ASN 125 HD22 0.03 0.05 -0.02 -0.04 7.74 7.75 1x3zA1 LYS 126 H -0.10 0.21 0.14 -0.55 8.42 8.12 1x3zA1 LYS 126 HA -0.49 0.15 0.36 -0.75 4.32 3.59 1x3zA1 LYS 126 HB2 -0.14 0.05 -0.04 -0.04 1.87 1.69 1x3zA1 LYS 126 HB3 -0.43 -0.02 -0.03 -0.04 1.79 1.28 1x3zA1 LYS 126 HG2 0.24 0.01 -0.02 -0.04 1.46 1.64 1x3zA1 LYS 126 HG3 0.04 -0.08 -0.10 -0.04 1.46 1.27 1x3zA1 LYS 126 HD2 0.05 -0.03 -0.13 -0.04 1.69 1.54 1x3zA1 LYS 126 HD3 0.23 0.01 -0.07 -0.04 1.68 1.82 1x3zA1 LYS 126 HE2 0.09 -0.02 0.07 -0.04 2.99 3.09 1x3zA1 LYS 126 HE3 0.06 -0.06 0.03 -0.04 2.99 2.97 1x3zA1 PRO 127 HA -0.37 0.04 0.19 -0.51 4.44 3.79 1x3zA1 PRO 127 HB2 -0.19 0.19 -0.08 -0.04 2.28 2.16 1x3zA1 PRO 127 HB3 -0.34 0.02 -0.05 -0.04 2.02 1.60 1x3zA1 PRO 127 HG2 -0.34 -0.02 -0.23 -0.04 2.03 1.40 1x3zA1 PRO 127 HG3 -0.28 0.03 -0.29 -0.04 2.03 1.46 1x3zA1 PRO 127 HD2 -1.77 0.04 -0.02 -0.04 3.68 1.88 1x3zA1 PRO 127 HD3 -0.97 0.14 -0.07 -0.04 3.65 2.70 1x3zA1 ASP 128 H -0.16 0.09 0.12 -0.55 8.40 7.90 1x3zA1 ASP 128 HA -0.09 0.39 0.77 -0.75 4.63 4.95 1x3zA1 ASP 128 HB2 -0.09 -0.06 0.07 -0.04 2.71 2.59 1x3zA1 ASP 128 HB3 -0.06 0.11 0.12 -0.04 2.70 2.83 1x3zA1 CYS 129 H -0.03 0.22 0.11 -0.55 8.50 8.25 1x3zA1 CYS 129 HA -0.00 0.04 0.44 -0.75 4.58 4.31 1x3zA1 CYS 129 HB2 0.01 0.05 0.01 -0.04 2.97 3.00 1x3zA1 CYS 129 HB3 0.01 -0.01 0.10 -0.04 2.97 3.03 1x3zA1 ASN 130 H 0.01 0.10 0.18 -0.55 8.53 8.27 1x3zA1 ASN 130 HA -0.02 0.21 0.24 -0.75 4.76 4.44 1x3zA1 ASN 130 HB2 0.00 0.02 0.06 -0.04 2.88 2.92 1x3zA1 ASN 130 HB3 -0.01 0.04 0.08 -0.04 2.79 2.86 1x3zA1 ASN 130 HD21 0.04 0.06 0.07 -0.04 7.03 7.17 1x3zA1 ASN 130 HD22 0.06 0.08 -0.09 -0.04 7.74 7.75 1x3zA1 HIS 131 H 0.11 -0.06 -0.13 -0.55 8.41 7.79 1x3zA1 HIS 131 HA -0.01 0.12 0.59 -0.75 4.63 4.58 1x3zA1 HIS 131 HB2 0.00 0.00 0.07 -0.04 3.26 3.29 1x3zA1 HIS 131 HB3 -0.00 -0.15 0.05 -0.04 3.20 3.06 1x3zA1 HIS 131 HD2 -0.00 0.00 0.02 -0.04 6.97 6.95 1x3zA1 HIS 131 HE1 -0.00 -0.01 -0.07 -0.04 7.75 7.62 1x3zA1 CYS 132 H 0.08 -0.16 -0.23 -0.55 8.50 7.65 1x3zA1 CYS 132 HA -0.08 0.01 0.31 -0.75 4.58 4.08 1x3zA1 CYS 132 HB2 0.02 0.09 0.02 -0.04 2.97 3.05 1x3zA1 CYS 132 HB3 0.00 -0.20 0.14 -0.04 2.97 2.88 1x3zA1 GLY 133 H -0.03 -0.05 0.06 -0.55 8.43 7.86 1x3zA1 GLY 133 HA2 -0.06 0.12 0.40 -0.51 4.01 3.97 1x3zA1 GLY 133 HA3 -0.04 -0.11 0.33 -0.51 4.01 3.68 1x3zA1 GLN 134 H -0.04 0.02 0.13 -0.55 8.47 8.03 1x3zA1 GLN 134 HA -0.05 0.33 0.85 -0.75 4.36 4.74 1x3zA1 GLN 134 HB2 -0.05 0.10 0.03 -0.04 2.15 2.19 1x3zA1 GLN 134 HB3 -0.04 -0.07 0.14 -0.04 2.02 2.02 1x3zA1 GLN 134 HG2 -0.05 -0.01 -0.22 -0.04 2.40 2.08 1x3zA1 GLN 134 HG3 -0.05 0.06 -0.01 -0.04 2.39 2.34 1x3zA1 GLN 134 HE21 -0.03 -0.01 -0.00 -0.04 6.97 6.89 1x3zA1 GLN 134 HE22 -0.04 0.05 -0.01 -0.04 7.69 7.65 1x3zA1 ASN 135 H -0.03 0.03 0.05 -0.55 8.53 8.03 1x3zA1 ASN 135 HA -0.04 0.26 0.44 -0.75 4.76 4.66 1x3zA1 ASN 135 HB2 -0.03 -0.03 0.12 -0.04 2.88 2.90 1x3zA1 ASN 135 HB3 -0.02 -0.02 0.21 -0.04 2.79 2.92 1x3zA1 ASN 135 HD21 -0.02 0.04 0.01 -0.04 7.03 7.02 1x3zA1 ASN 135 HD22 -0.02 -0.05 0.07 -0.04 7.74 7.70 1x3zA1 THR 136 H -0.04 0.54 -0.40 -0.55 8.28 7.83 1x3zA1 THR 136 HA -0.02 0.09 0.58 -0.75 4.39 4.28 1x3zA1 THR 136 HB -0.01 -0.03 -0.12 -0.04 4.32 4.12 1x3zA1 THR 136 HG23 -0.03 -0.05 -0.37 -0.04 1.22 0.74 1x3zA1 SER 137 H -0.02 0.15 0.04 -0.55 8.46 8.08 1x3zA1 SER 137 HA -0.04 0.13 0.50 -0.75 4.49 4.32 1x3zA1 SER 137 HB2 -0.07 -0.05 0.12 -0.04 3.95 3.91 1x3zA1 SER 137 HB3 -0.10 0.36 -0.19 -0.04 3.93 3.96 1x3zA1 GLU 138 H -0.00 -0.17 0.09 -0.55 8.60 7.98 1x3zA1 GLU 138 HA 0.02 0.28 0.55 -0.75 4.29 4.38 1x3zA1 GLU 138 HB2 0.01 0.04 0.07 -0.04 2.09 2.16 1x3zA1 GLU 138 HB3 0.00 0.15 0.12 -0.04 1.99 2.22 1x3zA1 GLU 138 HG2 0.00 -0.14 0.00 -0.04 2.34 2.16 1x3zA1 GLU 138 HG3 -0.00 0.07 -0.03 -0.04 2.34 2.33 1x3zA1 ASN 139 H 0.01 0.03 0.10 -0.55 8.53 8.12 1x3zA1 ASN 139 HA 0.02 0.23 0.64 -0.75 4.76 4.90 1x3zA1 ASN 139 HB2 0.02 -0.17 0.18 -0.04 2.88 2.87 1x3zA1 ASN 139 HB3 0.01 0.14 0.10 -0.04 2.79 3.00 1x3zA1 ASN 139 HD21 0.00 0.03 -0.05 -0.04 7.03 6.97 1x3zA1 ASN 139 HD22 0.01 -0.04 -0.00 -0.04 7.74 7.68 1x3zA1 MET 140 H 0.04 0.17 -1.25 -0.55 8.47 6.89 1x3zA1 MET 140 HA 0.08 0.26 0.55 -0.75 4.52 4.66 1x3zA1 MET 140 HB2 0.05 0.02 -0.15 -0.04 2.15 2.03 1x3zA1 MET 140 HB3 0.15 0.02 -0.17 -0.04 2.03 1.99 1x3zA1 MET 140 HG2 0.00 -0.34 -0.48 -0.04 2.63 1.77 1x3zA1 MET 140 HG3 -0.05 0.41 -0.13 -0.04 2.56 2.74 1x3zA1 MET 140 HE3 0.07 0.02 -0.37 -0.04 2.10 1.78 1x3zA1 THR 141 H 0.07 0.68 0.17 -0.55 8.28 8.65 1x3zA1 THR 141 HA 0.07 0.31 0.98 -0.75 4.39 5.00 1x3zA1 THR 141 HB 0.00 0.06 0.01 -0.04 4.32 4.35 1x3zA1 THR 141 HG23 0.02 -0.00 -0.05 -0.04 1.22 1.15 1x3zA1 PRO 142 HA -0.62 0.13 0.49 -0.51 4.44 3.94 1x3zA1 PRO 142 HB2 -0.17 -0.05 0.07 -0.04 2.28 2.08 1x3zA1 PRO 142 HB3 -0.30 0.05 0.12 -0.04 2.02 1.85 1x3zA1 PRO 142 HG2 -0.05 0.03 0.16 -0.04 2.03 2.13 1x3zA1 PRO 142 HG3 -0.01 0.06 0.11 -0.04 2.03 2.15 1x3zA1 PRO 142 HD2 0.01 0.11 0.27 -0.04 3.68 4.03 1x3zA1 PRO 142 HD3 0.08 0.20 0.15 -0.04 3.65 4.03 1x3zA1 LEU 143 H -0.25 0.49 0.38 -0.55 8.37 8.45 1x3zA1 LEU 143 HA -0.07 0.14 0.83 -0.75 4.35 4.50 1x3zA1 LEU 143 HB2 -0.08 0.04 -0.03 -0.04 1.64 1.53 1x3zA1 LEU 143 HB3 -0.05 -0.01 0.08 -0.04 1.64 1.62 1x3zA1 LEU 143 HG -0.02 -0.04 -0.06 -0.04 1.64 1.47 1x3zA1 LEU 143 HD13 -0.03 0.00 0.02 -0.04 0.93 0.89 1x3zA1 LEU 143 HD23 -0.03 -0.02 -0.12 -0.04 0.89 0.68 1x3zA1 GLY 144 H -0.19 0.00 -0.20 -0.55 8.43 7.49 1x3zA1 GLY 144 HA2 -0.08 -0.02 0.33 -0.51 4.01 3.74 1x3zA1 GLY 144 HA3 -0.06 0.14 0.69 -0.51 4.01 4.27 1x3zA1 SER 145 H -0.03 0.11 0.19 -0.55 8.46 8.18 1x3zA1 SER 145 HA -0.03 0.26 0.77 -0.75 4.49 4.74 1x3zA1 SER 145 HB2 -0.02 -0.02 0.07 -0.04 3.95 3.94 1x3zA1 SER 145 HB3 -0.02 0.01 -0.05 -0.04 3.93 3.82 1x3zA1 GLN 146 H -0.02 0.51 0.32 -0.55 8.47 8.74 1x3zA1 GLN 146 HA -0.01 0.05 0.28 -0.75 4.36 3.92 1x3zA1 GLN 146 HB2 -0.01 -0.07 0.19 -0.04 2.15 2.22 1x3zA1 GLN 146 HB3 -0.01 0.16 0.06 -0.04 2.02 2.19 1x3zA1 GLN 146 HG2 -0.01 -0.01 -0.05 -0.04 2.40 2.28 1x3zA1 GLN 146 HG3 -0.00 0.19 -0.14 -0.04 2.39 2.40 1x3zA1 GLN 146 HE21 0.00 -0.02 -0.04 -0.04 6.97 6.87 1x3zA1 GLN 146 HE22 -0.00 -0.01 -0.01 -0.04 7.69 7.63 1x3zA1 GLY 147 H -0.01 0.11 0.12 -0.55 8.43 8.11 1x3zA1 GLY 147 HA2 -0.01 0.12 0.39 -0.51 4.01 4.01 1x3zA1 GLY 147 HA3 -0.00 0.06 0.29 -0.51 4.01 3.85 1x3zA1 PRO 148 HA 0.01 0.08 0.22 -0.51 4.44 4.25 1x3zA1 PRO 148 HB2 0.06 -0.13 -0.29 -0.04 2.28 1.88 1x3zA1 PRO 148 HB3 0.05 0.04 -0.21 -0.04 2.02 1.87 1x3zA1 PRO 148 HG2 0.03 0.22 0.06 -0.04 2.03 2.30 1x3zA1 PRO 148 HG3 0.01 -0.10 -0.33 -0.04 2.03 1.57 1x3zA1 PRO 148 HD2 0.01 0.11 0.13 -0.04 3.68 3.89 1x3zA1 PRO 148 HD3 0.00 0.17 0.11 -0.04 3.65 3.89 1x3zA1 ASN 149 H 0.05 0.12 0.04 -0.55 8.53 8.19 1x3zA1 ASN 149 HA 0.03 0.22 0.08 -0.75 4.76 4.34 1x3zA1 ASN 149 HB2 0.03 0.10 0.15 -0.04 2.88 3.12 1x3zA1 ASN 149 HB3 0.04 0.07 0.11 -0.04 2.79 2.96 1x3zA1 ASN 149 HD21 0.06 0.03 0.02 -0.04 7.03 7.10 1x3zA1 ASN 149 HD22 0.04 0.10 0.05 -0.04 7.74 7.90 1x3zA1 GLY 150 H 0.05 0.29 -0.89 -0.55 8.43 7.33 1x3zA1 GLY 150 HA2 0.03 0.10 0.31 -0.51 4.01 3.94 1x3zA1 GLY 150 HA3 0.03 0.20 0.58 -0.51 4.01 4.31 1x3zA1 GLU 151 H 0.06 0.52 -0.55 -0.55 8.60 8.09 1x3zA1 GLU 151 HA 0.07 0.16 0.55 -0.75 4.29 4.31 1x3zA1 GLU 151 HB2 0.06 0.11 0.10 -0.04 2.09 2.32 1x3zA1 GLU 151 HB3 0.11 -0.03 -0.03 -0.04 1.99 1.99 1x3zA1 GLU 151 HG2 0.06 0.03 0.05 -0.04 2.34 2.45 1x3zA1 GLU 151 HG3 0.07 0.04 0.01 -0.04 2.34 2.41 1x3zA1 GLU 152 H 0.13 0.04 -0.30 -0.55 8.60 7.92 1x3zA1 GLU 152 HA 0.43 0.20 0.57 -0.75 4.29 4.73 1x3zA1 GLU 152 HB2 0.47 0.04 0.07 -0.04 2.09 2.63 1x3zA1 GLU 152 HB3 0.21 0.08 -0.02 -0.04 1.99 2.21 1x3zA1 GLU 152 HG2 0.11 -0.18 -0.13 -0.04 2.34 2.10 1x3zA1 GLU 152 HG3 0.11 0.06 -0.11 -0.04 2.34 2.35 1x3zA1 SER 153 H 0.12 0.19 -0.97 -0.55 8.46 7.25 1x3zA1 SER 153 HA 0.12 0.20 0.83 -0.75 4.49 4.88 1x3zA1 SER 153 HB2 0.03 0.16 -0.03 -0.04 3.95 4.06 1x3zA1 SER 153 HB3 0.03 0.06 0.12 -0.04 3.93 4.11 1x3zA1 LYS 154 H 0.04 0.25 -0.23 -0.55 8.42 7.93 1x3zA1 LYS 154 HA -0.20 0.06 0.51 -0.75 4.32 3.93 1x3zA1 LYS 154 HB2 -0.29 0.24 0.21 -0.04 1.87 1.99 1x3zA1 LYS 154 HB3 -1.02 -0.06 -0.01 -0.04 1.79 0.66 1x3zA1 LYS 154 HG2 -0.20 -0.03 0.09 -0.04 1.46 1.28 1x3zA1 LYS 154 HG3 -0.09 0.03 0.12 -0.04 1.46 1.47 1x3zA1 LYS 154 HD2 -0.05 -0.03 0.05 -0.04 1.69 1.61 1x3zA1 LYS 154 HD3 0.01 0.02 0.11 -0.04 1.68 1.78 1x3zA1 LYS 154 HE2 0.02 -0.01 0.01 -0.04 2.99 2.97 1x3zA1 LYS 154 HE3 -0.24 -0.01 0.01 -0.04 2.99 2.71 1x3zA1 PHE 155 H 0.20 -0.02 -0.55 -0.55 8.34 7.42 1x3zA1 PHE 155 HA -0.08 0.16 0.60 -0.75 4.62 4.55 1x3zA1 PHE 155 HB2 -0.49 0.03 -0.01 -0.04 3.15 2.65 1x3zA1 PHE 155 HB3 -0.33 -0.13 0.13 -0.04 3.06 2.69 1x3zA1 PHE 155 HD2 -0.15 -0.07 -0.04 -0.04 7.28 6.98 1x3zA1 PHE 155 HE2 -0.07 0.08 -0.03 -0.04 7.38 7.33 1x3zA1 PHE 155 HZ -0.05 0.04 -0.04 -0.04 7.32 7.23 1x3zA1 ASN 156 H 0.13 -0.09 0.12 -0.55 8.53 8.15 1x3zA1 ASN 156 HA 0.08 0.51 0.93 -0.75 4.76 5.53 1x3zA1 ASN 156 HB2 0.07 -0.12 0.10 -0.04 2.88 2.89 1x3zA1 ASN 156 HB3 0.06 -0.05 0.27 -0.04 2.79 3.02 1x3zA1 ASN 156 HD21 0.05 0.08 -0.06 -0.04 7.03 7.06 1x3zA1 ASN 156 HD22 0.09 -0.08 -0.08 -0.04 7.74 7.63 1x3zA1 CYS 157 H 0.15 0.53 -0.06 -0.55 8.50 8.58 1x3zA1 CYS 157 HA 0.10 0.35 0.68 -0.75 4.58 4.95 1x3zA1 CYS 157 HB2 0.62 -0.15 -0.25 -0.04 2.97 3.14 1x3zA1 CYS 157 HB3 0.26 0.38 0.14 -0.04 2.97 3.71 1x3zA1 GLY 158 H -0.00 0.30 0.28 -0.55 8.43 8.46 1x3zA1 GLY 158 HA2 0.01 0.20 0.86 -0.51 4.01 4.57 1x3zA1 GLY 158 HA3 -0.01 0.03 0.34 -0.51 4.01 3.87 1x3zA1 THR 159 H -0.04 0.11 -0.00 -0.55 8.28 7.79 1x3zA1 THR 159 HA -0.03 0.16 0.48 -0.75 4.39 4.24 1x3zA1 THR 159 HB -0.03 0.18 0.03 -0.04 4.32 4.46 1x3zA1 THR 159 HG23 -0.04 -0.03 -0.17 -0.04 1.22 0.93 1x3zA1 VAL 160 H -0.05 0.83 0.23 -0.55 8.24 8.71 1x3zA1 VAL 160 HA -0.18 0.11 1.07 -0.75 4.13 4.38 1x3zA1 VAL 160 HB -0.03 0.12 0.04 -0.04 2.12 2.21 1x3zA1 VAL 160 HG13 -0.02 0.00 -0.40 -0.04 0.97 0.51 1x3zA1 VAL 160 HG23 -0.07 -0.06 -0.22 -0.04 0.95 0.57 1x3zA1 GLU 161 H -0.13 0.38 0.23 -0.55 8.60 8.53 1x3zA1 GLU 161 HA 0.01 0.04 0.57 -0.75 4.29 4.15 1x3zA1 GLU 161 HB2 0.32 0.07 0.16 -0.04 2.09 2.60 1x3zA1 GLU 161 HB3 0.27 0.03 -0.00 -0.04 1.99 2.24 1x3zA1 GLU 161 HG2 0.03 -0.03 -0.03 -0.04 2.34 2.27 1x3zA1 GLU 161 HG3 -0.05 -0.05 0.01 -0.04 2.34 2.21 1x3zA1 ILE 162 H -0.08 0.55 0.24 -0.55 8.25 8.41 1x3zA1 ILE 162 HA 0.21 0.15 1.10 -0.75 4.18 4.89 1x3zA1 ILE 162 HB 0.05 -0.03 0.01 -0.04 1.89 1.88 1x3zA1 ILE 162 HG12 -0.02 0.02 -0.13 -0.04 1.49 1.32 1x3zA1 ILE 162 HG13 -0.07 -0.06 -0.12 -0.04 1.21 0.91 1x3zA1 ILE 162 HG23 0.00 0.03 -0.15 -0.04 0.93 0.77 1x3zA1 ILE 162 HD13 0.01 0.00 -0.25 -0.04 0.88 0.61 1x3zA1 TYR 163 H 0.24 0.66 0.35 -0.55 8.29 8.99 1x3zA1 TYR 163 HA 0.02 0.10 0.94 -0.75 4.56 4.86 1x3zA1 TYR 163 HB2 0.02 0.06 -0.04 -0.04 3.06 3.05 1x3zA1 TYR 163 HB3 0.01 -0.01 -0.18 -0.04 2.98 2.75 1x3zA1 TYR 163 HD2 0.04 -0.00 -0.38 -0.04 7.15 6.76 1x3zA1 TYR 163 HE2 0.10 0.01 -0.18 -0.04 6.85 6.74 1x3zA1 LYS 164 H 0.06 0.57 0.20 -0.55 8.42 8.70 1x3zA1 LYS 164 HA 0.05 0.16 0.83 -0.75 4.32 4.60 1x3zA1 LYS 164 HB2 0.01 0.01 -0.02 -0.04 1.87 1.83 1x3zA1 LYS 164 HB3 0.02 0.05 0.10 -0.04 1.79 1.91 1x3zA1 LYS 164 HG2 0.01 -0.00 -0.12 -0.04 1.46 1.30 1x3zA1 LYS 164 HG3 0.02 0.06 -0.37 -0.04 1.46 1.12 1x3zA1 LYS 164 HD2 0.01 -0.06 -0.37 -0.04 1.69 1.22 1x3zA1 LYS 164 HD3 0.01 -0.03 -0.12 -0.04 1.68 1.50 1x3zA1 LYS 164 HE2 0.00 -0.04 -0.06 -0.04 2.99 2.85 1x3zA1 LYS 164 HE3 -0.00 -0.00 -0.03 -0.04 2.99 2.91 1x3zA1 CYS 165 H 0.04 0.53 0.16 -0.55 8.50 8.68 1x3zA1 CYS 165 HA 0.04 0.40 0.89 -0.75 4.58 5.16 1x3zA1 CYS 165 HB2 0.04 0.11 0.11 -0.04 2.97 3.19 1x3zA1 CYS 165 HB3 0.03 -0.20 0.26 -0.04 2.97 3.02 1x3zA1 ASN 166 H 0.03 0.63 0.21 -0.55 8.53 8.85 1x3zA1 ASN 166 HA 0.01 0.19 0.56 -0.75 4.76 4.76 1x3zA1 ASN 166 HB2 0.02 -0.08 0.11 -0.04 2.88 2.89 1x3zA1 ASN 166 HB3 0.01 0.04 0.16 -0.04 2.79 2.95 1x3zA1 ASN 166 HD21 0.02 0.03 -0.09 -0.04 7.03 6.95 1x3zA1 ASN 166 HD22 0.02 0.03 -0.06 -0.04 7.74 7.69 1x3zA1 ARG 167 H 0.02 -0.14 -0.25 -0.55 8.46 7.54 1x3zA1 ARG 167 HA 0.01 0.29 0.84 -0.75 4.34 4.73 1x3zA1 ARG 167 HB2 0.02 -0.08 0.02 -0.04 1.90 1.82 1x3zA1 ARG 167 HB3 0.03 0.02 -0.06 -0.04 1.80 1.76 1x3zA1 ARG 167 HG2 0.02 -0.02 0.00 -0.04 1.67 1.63 1x3zA1 ARG 167 HG3 0.02 0.07 0.08 -0.04 1.67 1.79 1x3zA1 ARG 167 HD2 0.01 0.13 -0.15 -0.04 3.22 3.17 1x3zA1 ARG 167 HD3 0.01 -0.11 -0.05 -0.04 3.22 3.03 1x3zA1 CYS 168 H 0.02 -0.35 0.08 -0.55 8.50 7.70 1x3zA1 CYS 168 HA -0.01 0.26 0.74 -0.75 4.58 4.82 1x3zA1 CYS 168 HB2 -0.13 0.09 0.05 -0.04 2.97 2.95 1x3zA1 CYS 168 HB3 0.11 0.02 -0.12 -0.04 2.97 2.93 1x3zA1 GLY 169 H 0.00 -0.27 0.03 -0.55 8.43 7.65 1x3zA1 GLY 169 HA2 0.00 0.36 0.41 -0.51 4.01 4.27 1x3zA1 GLY 169 HA3 -0.01 0.07 0.30 -0.51 4.01 3.86 1x3zA1 ASN 170 H -0.01 -0.10 -0.09 -0.55 8.53 7.79 1x3zA1 ASN 170 HA -0.02 0.22 0.90 -0.75 4.76 5.11 1x3zA1 ASN 170 HB2 -0.01 -0.15 0.01 -0.04 2.88 2.69 1x3zA1 ASN 170 HB3 0.02 0.12 -0.09 -0.04 2.79 2.80 1x3zA1 ASN 170 HD21 -0.25 0.04 -0.03 -0.04 7.03 6.75 1x3zA1 ASN 170 HD22 -0.32 -0.10 -0.07 -0.04 7.74 7.21 1x3zA1 ILE 171 H 0.01 0.14 0.18 -0.55 8.25 8.04 1x3zA1 ILE 171 HA 0.05 0.28 0.82 -0.75 4.18 4.58 1x3zA1 ILE 171 HB 0.02 -0.05 0.12 -0.04 1.89 1.94 1x3zA1 ILE 171 HG12 0.01 -0.05 0.08 -0.04 1.49 1.49 1x3zA1 ILE 171 HG13 0.01 0.00 0.02 -0.04 1.21 1.20 1x3zA1 ILE 171 HG23 0.04 -0.00 -0.19 -0.04 0.93 0.74 1x3zA1 ILE 171 HD13 0.01 0.01 -0.07 -0.04 0.88 0.79 1x3zA1 THR 172 H 0.09 0.67 0.36 -0.55 8.28 8.85 1x3zA1 THR 172 HA 0.05 0.11 0.76 -0.75 4.39 4.55 1x3zA1 THR 172 HB 0.05 -0.00 -0.00 -0.04 4.32 4.32 1x3zA1 THR 172 HG23 -0.01 0.13 -0.03 -0.04 1.22 1.27 1x3zA1 ARG 173 H 0.05 0.17 0.15 -0.55 8.46 8.27 1x3zA1 ARG 173 HA 0.15 0.23 1.16 -0.75 4.34 5.12 1x3zA1 ARG 173 HB2 0.04 -0.02 -0.09 -0.04 1.90 1.78 1x3zA1 ARG 173 HB3 0.05 0.03 -0.02 -0.04 1.80 1.82 1x3zA1 ARG 173 HG2 0.05 -0.08 -0.04 -0.04 1.67 1.55 1x3zA1 ARG 173 HG3 0.04 0.01 -0.00 -0.04 1.67 1.67 1x3zA1 ARG 173 HD2 0.03 0.02 -0.13 -0.04 3.22 3.10 1x3zA1 ARG 173 HD3 0.03 -0.01 -0.05 -0.04 3.22 3.15 1x3zA1 PHE 174 H 0.16 0.55 0.13 -0.55 8.34 8.63 1x3zA1 PHE 174 HA -0.10 0.21 0.89 -0.75 4.62 4.87 1x3zA1 PHE 174 HB2 -0.13 0.02 -0.13 -0.04 3.15 2.86 1x3zA1 PHE 174 HB3 0.05 0.07 0.12 -0.04 3.06 3.26 1x3zA1 PHE 174 HD2 -0.06 0.03 -0.03 -0.04 7.28 7.18 1x3zA1 PHE 174 HE2 -0.09 0.03 -0.05 -0.04 7.38 7.22 1x3zA1 PHE 174 HZ -0.12 -0.20 -0.02 -0.04 7.32 6.94 1x3zA1 PRO 175 HA -0.34 0.06 0.63 -0.51 4.44 4.28 1x3zA1 PRO 175 HB2 -0.84 0.00 -0.08 -0.04 2.28 1.32 1x3zA1 PRO 175 HB3 -0.21 -0.04 -0.02 -0.04 2.02 1.71 1x3zA1 PRO 175 HG2 -0.43 0.03 0.02 -0.04 2.03 1.62 1x3zA1 PRO 175 HG3 -0.10 0.02 -0.03 -0.04 2.03 1.87 1x3zA1 PRO 175 HD2 -0.20 0.11 0.18 -0.04 3.68 3.74 1x3zA1 PRO 175 HD3 -0.00 0.26 0.03 -0.04 3.65 3.90 1x3zA1 ARG 176 H -0.36 0.58 0.36 -0.55 8.46 8.49 1x3zA1 ARG 176 HA -0.45 0.17 1.20 -0.75 4.34 4.51 1x3zA1 ARG 176 HB2 -0.26 0.08 0.22 -0.04 1.90 1.90 1x3zA1 ARG 176 HB3 -0.17 -0.04 0.08 -0.04 1.80 1.62 1x3zA1 ARG 176 HG2 -0.53 0.00 -0.01 -0.04 1.67 1.09 1x3zA1 ARG 176 HG3 -1.23 0.07 -0.49 -0.04 1.67 -0.02 1x3zA1 ARG 176 HD2 -0.49 0.06 -0.03 -0.04 3.22 2.72 1x3zA1 ARG 176 HD3 -0.25 -0.01 0.00 -0.04 3.22 2.91 1x3zA1 TYR 177 H -0.10 0.26 0.12 -0.55 8.29 8.02 1x3zA1 TYR 177 HA 0.00 0.06 0.11 -0.75 4.56 3.98 1x3zA1 TYR 177 HB2 0.00 0.07 0.04 -0.04 3.06 3.13 1x3zA1 TYR 177 HB3 0.02 -0.15 -0.10 -0.04 2.98 2.71 1x3zA1 TYR 177 HD2 -0.01 0.00 -0.17 -0.04 7.15 6.93 1x3zA1 TYR 177 HE2 -0.06 0.09 -0.02 -0.04 6.85 6.82 1x3zA1 ASN 178 H 0.14 0.28 0.25 -0.55 8.53 8.67 1x3zA1 ASN 178 HA 0.09 0.24 1.02 -0.75 4.76 5.35 1x3zA1 ASN 178 HB2 0.02 0.03 0.14 -0.04 2.88 3.03 1x3zA1 ASN 178 HB3 0.02 -0.02 0.14 -0.04 2.79 2.89 1x3zA1 ASN 178 HD21 0.04 -0.04 -0.11 -0.04 7.03 6.88 1x3zA1 ASN 178 HD22 0.07 -0.00 -0.02 -0.04 7.74 7.75 1x3zA1 ASP 179 H 0.08 -0.17 0.12 -0.55 8.40 7.89 1x3zA1 ASP 179 HA -0.06 0.26 0.70 -0.75 4.63 4.77 1x3zA1 ASP 179 HB2 0.06 0.12 0.16 -0.04 2.71 3.01 1x3zA1 ASP 179 HB3 0.03 -0.10 0.22 -0.04 2.70 2.81 1x3zA1 PRO 180 HA -0.09 0.08 0.17 -0.51 4.44 4.09 1x3zA1 PRO 180 HB2 -0.56 0.05 -0.08 -0.04 2.28 1.65 1x3zA1 PRO 180 HB3 -0.17 0.05 -0.04 -0.04 2.02 1.82 1x3zA1 PRO 180 HG2 -0.94 0.08 0.05 -0.04 2.03 1.17 1x3zA1 PRO 180 HG3 -0.23 0.12 0.05 -0.04 2.03 1.93 1x3zA1 PRO 180 HD2 -1.00 0.04 0.20 -0.04 3.68 2.89 1x3zA1 PRO 180 HD3 -0.27 0.33 0.43 -0.04 3.65 4.10 1x3zA1 ILE 181 H -0.44 0.11 -0.29 -0.55 8.25 7.08 1x3zA1 ILE 181 HA -0.18 0.17 0.41 -0.75 4.18 3.83 1x3zA1 ILE 181 HB -0.09 -0.01 -0.05 -0.04 1.89 1.70 1x3zA1 ILE 181 HG12 -0.87 -0.07 0.04 -0.04 1.49 0.54 1x3zA1 ILE 181 HG13 -0.24 0.05 -0.01 -0.04 1.21 0.97 1x3zA1 ILE 181 HG23 -0.02 0.03 -0.05 -0.04 0.93 0.84 1x3zA1 ILE 181 HD13 -0.66 0.01 -0.06 -0.04 0.88 0.12 1x3zA1 LYS 182 H -0.09 0.11 -0.31 -0.55 8.42 7.58 1x3zA1 LYS 182 HA -0.13 0.13 0.39 -0.75 4.32 3.96 1x3zA1 LYS 182 HB2 -0.04 -0.06 0.09 -0.04 1.87 1.82 1x3zA1 LYS 182 HB3 -0.23 0.11 0.10 -0.04 1.79 1.73 1x3zA1 LYS 182 HG2 -1.64 -0.07 -0.01 -0.04 1.46 -0.30 1x3zA1 LYS 182 HG3 -0.85 0.03 -0.11 -0.04 1.46 0.48 1x3zA1 LYS 182 HD2 -0.38 -0.01 0.16 -0.04 1.69 1.41 1x3zA1 LYS 182 HD3 -0.89 0.02 0.01 -0.04 1.68 0.78 1x3zA1 LYS 182 HE2 -1.44 -0.04 -0.03 -0.04 2.99 1.44 1x3zA1 LYS 182 HE3 -0.42 0.02 -0.01 -0.04 2.99 2.54 1x3zA1 LEU 183 H -0.00 0.32 -0.27 -0.55 8.37 7.87 1x3zA1 LEU 183 HA 0.17 -0.00 0.38 -0.75 4.35 4.14 1x3zA1 LEU 183 HB2 0.08 0.14 0.09 -0.04 1.64 1.90 1x3zA1 LEU 183 HB3 0.27 0.04 -0.14 -0.04 1.64 1.78 1x3zA1 LEU 183 HG 0.38 0.00 -0.04 -0.04 1.64 1.94 1x3zA1 LEU 183 HD13 0.22 0.02 -0.05 -0.04 0.93 1.08 1x3zA1 LEU 183 HD23 0.11 -0.02 -0.09 -0.04 0.89 0.86 1x3zA1 LEU 184 H 0.04 0.25 -0.49 -0.55 8.37 7.62 1x3zA1 LEU 184 HA 0.31 0.03 0.36 -0.75 4.35 4.30 1x3zA1 LEU 184 HB2 0.01 -0.07 0.21 -0.04 1.64 1.75 1x3zA1 LEU 184 HB3 0.06 0.08 -0.02 -0.04 1.64 1.73 1x3zA1 LEU 184 HG 0.17 0.04 0.02 -0.04 1.64 1.83 1x3zA1 LEU 184 HD13 0.18 -0.00 -0.02 -0.04 0.93 1.04 1x3zA1 LEU 184 HD23 -0.02 -0.03 -0.08 -0.04 0.89 0.72 1x3zA1 GLU 185 H 0.02 0.34 -0.64 -0.55 8.60 7.78 1x3zA1 GLU 185 HA 0.00 0.19 0.88 -0.75 4.29 4.61 1x3zA1 GLU 185 HB2 -0.00 -0.03 -0.04 -0.04 2.09 1.97 1x3zA1 GLU 185 HB3 -0.06 0.05 0.15 -0.04 1.99 2.09 1x3zA1 GLU 185 HG2 -0.03 0.04 0.00 -0.04 2.34 2.32 1x3zA1 GLU 185 HG3 -0.02 -0.06 -0.01 -0.04 2.34 2.21 1x3zA1 THR 186 H -0.01 0.32 0.20 -0.55 8.28 8.24 1x3zA1 THR 186 HA -0.05 0.05 0.46 -0.75 4.39 4.09 1x3zA1 THR 186 HB 0.03 0.00 0.09 -0.04 4.32 4.39 1x3zA1 THR 186 HG23 0.10 0.05 0.02 -0.04 1.22 1.36 1x3zA1 ARG 187 H 0.02 0.51 0.05 -0.55 8.46 8.49 1x3zA1 ARG 187 HA -0.08 0.03 0.24 -0.75 4.34 3.77 1x3zA1 ARG 187 HB2 -0.24 0.15 -0.60 -0.04 1.90 1.17 1x3zA1 ARG 187 HB3 -0.41 -0.02 0.27 -0.04 1.80 1.60 1x3zA1 ARG 187 HG2 -0.64 0.00 0.01 -0.04 1.67 1.00 1x3zA1 ARG 187 HG3 -0.45 -0.11 -0.07 -0.04 1.67 1.00 1x3zA1 ARG 187 HD2 -0.01 -0.08 -0.57 -0.04 3.22 2.51 1x3zA1 ARG 187 HD3 -0.15 0.18 -0.39 -0.04 3.22 2.82 1x3zA1 LYS 188 H -0.51 0.14 -0.05 -0.55 8.42 7.44 1x3zA1 LYS 188 HA -0.94 0.29 0.72 -0.75 4.32 3.64 1x3zA1 LYS 188 HB2 -0.29 -0.05 -0.18 -0.04 1.87 1.31 1x3zA1 LYS 188 HB3 -0.35 0.19 -0.29 -0.04 1.79 1.31 1x3zA1 LYS 188 HG2 -0.18 0.14 -0.25 -0.04 1.46 1.13 1x3zA1 LYS 188 HG3 -0.13 -0.10 -0.23 -0.04 1.46 0.96 1x3zA1 LYS 188 HD2 -0.34 -0.07 -0.20 -0.04 1.69 1.04 1x3zA1 LYS 188 HD3 -0.21 0.05 -0.13 -0.04 1.68 1.35 1x3zA1 LYS 188 HE2 -0.08 0.05 -0.03 -0.04 2.99 2.89 1x3zA1 LYS 188 HE3 -0.04 -0.05 -0.05 -0.04 2.99 2.81 1x3zA1 GLY 189 H -0.04 0.63 0.30 -0.55 8.43 8.78 1x3zA1 GLY 189 HA2 0.06 0.10 0.27 -0.51 4.01 3.93 1x3zA1 GLY 189 HA3 0.22 -0.03 0.59 -0.51 4.01 4.27 1x3zA1 ARG 190 H 0.06 0.04 0.18 -0.55 8.46 8.19 1x3zA1 ARG 190 HA -1.85 0.30 0.89 -0.75 4.34 2.93 1x3zA1 ARG 190 HB2 -0.02 -0.05 0.15 -0.04 1.90 1.94 1x3zA1 ARG 190 HB3 -0.10 -0.12 0.25 -0.04 1.80 1.78 1x3zA1 ARG 190 HG2 -0.62 0.06 0.02 -0.04 1.67 1.08 1x3zA1 ARG 190 HG3 -0.33 0.02 -0.18 -0.04 1.67 1.14 1x3zA1 ARG 190 HD2 0.11 -0.10 0.05 -0.04 3.22 3.24 1x3zA1 ARG 190 HD3 0.14 -0.01 0.06 -0.04 3.22 3.37 1x3zA1 CYS 191 H 0.15 0.26 0.16 -0.55 8.50 8.52 1x3zA1 CYS 191 HA 0.40 0.07 0.26 -0.75 4.58 4.56 1x3zA1 CYS 191 HB2 0.25 0.08 0.16 -0.04 2.97 3.42 1x3zA1 CYS 191 HB3 0.56 0.08 0.19 -0.04 2.97 3.76 1x3zA1 GLY 192 H 0.18 0.07 -0.29 -0.55 8.43 7.85 1x3zA1 GLY 192 HA2 0.22 0.06 0.31 -0.51 4.01 4.09 1x3zA1 GLY 192 HA3 0.18 0.06 0.26 -0.51 4.01 4.00 1x3zA1 GLU 193 H 0.23 0.03 -0.08 -0.55 8.60 8.24 1x3zA1 GLU 193 HA 0.22 0.06 0.38 -0.75 4.29 4.20 1x3zA1 GLU 193 HB2 0.42 0.07 -0.14 -0.04 2.09 2.40 1x3zA1 GLU 193 HB3 0.24 0.07 0.09 -0.04 1.99 2.35 1x3zA1 GLU 193 HG2 0.31 0.05 0.19 -0.04 2.34 2.85 1x3zA1 GLU 193 HG3 0.27 0.21 0.21 -0.04 2.34 2.99 1x3zA1 TRP 194 H 0.63 0.75 -0.24 -0.55 7.97 8.56 1x3zA1 TRP 194 HA 0.25 0.05 0.12 -0.75 4.62 4.29 1x3zA1 TRP 194 HB2 0.28 -0.06 -0.09 -0.04 3.23 3.33 1x3zA1 TRP 194 HB3 0.33 -0.08 -0.15 -0.04 3.23 3.29 1x3zA1 TRP 194 HD1 0.07 -0.06 -0.55 -0.04 7.22 6.63 1x3zA1 TRP 194 HE1 -0.00 0.24 0.01 -0.04 10.20 10.41 1x3zA1 TRP 194 HE3 0.38 -0.18 -0.49 -0.04 7.59 7.26 1x3zA1 TRP 194 HZ2 0.25 -0.05 -0.63 -0.04 7.44 6.97 1x3zA1 TRP 194 HZ3 0.23 0.25 -0.16 -0.04 7.13 7.40 1x3zA1 TRP 194 HH2 0.14 0.17 -0.07 -0.04 7.19 7.40 1x3zA1 CYS 195 H 0.37 0.79 -0.17 -0.55 8.50 8.95 1x3zA1 CYS 195 HA 0.24 -0.05 0.24 -0.75 4.58 4.26 1x3zA1 CYS 195 HB2 0.16 0.01 -0.01 -0.04 2.97 3.09 1x3zA1 CYS 195 HB3 0.20 0.10 0.07 -0.04 2.97 3.30 1x3zA1 ASN 196 H 0.30 0.61 0.00 -0.55 8.53 8.89 1x3zA1 ASN 196 HA 0.39 -0.02 0.43 -0.75 4.76 4.80 1x3zA1 ASN 196 HB2 0.24 0.09 0.14 -0.04 2.88 3.31 1x3zA1 ASN 196 HB3 0.17 -0.01 0.18 -0.04 2.79 3.08 1x3zA1 ASN 196 HD21 0.02 0.49 0.06 -0.04 7.03 7.56 1x3zA1 ASN 196 HD22 0.10 -0.06 -0.07 -0.04 7.74 7.67 1x3zA1 LEU 197 H 0.06 0.46 -0.05 -0.55 8.37 8.29 1x3zA1 LEU 197 HA -0.04 -0.05 0.35 -0.75 4.35 3.85 1x3zA1 LEU 197 HB2 -0.10 0.03 0.05 -0.04 1.64 1.59 1x3zA1 LEU 197 HB3 -0.21 0.09 -0.07 -0.04 1.64 1.41 1x3zA1 LEU 197 HG -0.02 0.05 -0.03 -0.04 1.64 1.59 1x3zA1 LEU 197 HD13 0.05 0.01 -0.19 -0.04 0.93 0.76 1x3zA1 LEU 197 HD23 -0.12 -0.02 -0.07 -0.04 0.89 0.63 1x3zA1 PHE 198 H -0.05 0.54 -0.23 -0.55 8.34 8.06 1x3zA1 PHE 198 HA -0.61 -0.01 0.30 -0.75 4.62 3.55 1x3zA1 PHE 198 HB2 -0.72 0.12 0.05 -0.04 3.15 2.56 1x3zA1 PHE 198 HB3 -0.18 -0.03 -0.00 -0.04 3.06 2.81 1x3zA1 PHE 198 HD2 -0.88 0.00 -0.16 -0.04 7.28 6.21 1x3zA1 PHE 198 HE2 -0.10 0.07 -0.22 -0.04 7.38 7.09 1x3zA1 PHE 198 HZ -0.08 0.02 -0.32 -0.04 7.32 6.90 1x3zA1 THR 199 H 0.02 0.87 -0.08 -0.55 8.28 8.54 1x3zA1 THR 199 HA -0.12 -0.03 0.48 -0.75 4.39 3.96 1x3zA1 THR 199 HB -0.27 0.20 0.19 -0.04 4.32 4.40 1x3zA1 THR 199 HG23 -0.65 -0.03 -0.17 -0.04 1.22 0.33 1x3zA1 LEU 200 H -0.10 0.48 -0.11 -0.55 8.37 8.09 1x3zA1 LEU 200 HA -0.04 -0.00 0.33 -0.75 4.35 3.88 1x3zA1 LEU 200 HB2 0.43 -0.02 0.08 -0.04 1.64 2.08 1x3zA1 LEU 200 HB3 -0.00 0.11 0.13 -0.04 1.64 1.84 1x3zA1 LEU 200 HG 0.02 -0.00 -0.02 -0.04 1.64 1.60 1x3zA1 LEU 200 HD13 -0.07 -0.03 -0.04 -0.04 0.93 0.75 1x3zA1 LEU 200 HD23 -0.09 0.00 -0.30 -0.04 0.89 0.47 1x3zA1 ILE 201 H -0.25 0.76 -0.02 -0.55 8.25 8.19 1x3zA1 ILE 201 HA -0.11 -0.02 0.32 -0.75 4.18 3.62 1x3zA1 ILE 201 HB -0.82 0.10 0.09 -0.04 1.89 1.22 1x3zA1 ILE 201 HG12 -0.32 0.29 -0.01 -0.04 1.49 1.41 1x3zA1 ILE 201 HG13 -0.61 -0.05 -0.12 -0.04 1.21 0.38 1x3zA1 ILE 201 HG23 -0.28 -0.02 -0.15 -0.04 0.93 0.44 1x3zA1 ILE 201 HD13 -0.22 -0.02 -0.07 -0.04 0.88 0.54 1x3zA1 LEU 202 H -0.48 0.65 -0.25 -0.55 8.37 7.74 1x3zA1 LEU 202 HA -0.28 -0.04 0.29 -0.75 4.35 3.57 1x3zA1 LEU 202 HB2 -0.20 0.23 0.16 -0.04 1.64 1.79 1x3zA1 LEU 202 HB3 -0.11 -0.13 -0.07 -0.04 1.64 1.29 1x3zA1 LEU 202 HG -1.01 0.14 0.00 -0.04 1.64 0.73 1x3zA1 LEU 202 HD13 -0.00 -0.03 -0.11 -0.04 0.93 0.75 1x3zA1 LEU 202 HD23 -0.39 -0.03 -0.07 -0.04 0.89 0.36 1x3zA1 LYS 203 H -0.06 0.54 -0.06 -0.55 8.42 8.29 1x3zA1 LYS 203 HA 0.13 0.05 0.45 -0.75 4.32 4.20 1x3zA1 LYS 203 HB2 0.06 0.07 0.17 -0.04 1.87 2.13 1x3zA1 LYS 203 HB3 0.27 -0.02 0.12 -0.04 1.79 2.12 1x3zA1 LYS 203 HG2 0.08 -0.03 0.03 -0.04 1.46 1.49 1x3zA1 LYS 203 HG3 -0.07 0.15 -0.03 -0.04 1.46 1.46 1x3zA1 LYS 203 HD2 0.03 -0.04 -0.06 -0.04 1.69 1.58 1x3zA1 LYS 203 HD3 0.19 0.04 -0.08 -0.04 1.68 1.78 1x3zA1 LYS 203 HE2 0.17 -0.02 -0.08 -0.04 2.99 3.01 1x3zA1 LYS 203 HE3 0.19 0.03 0.03 -0.04 2.99 3.19 1x3zA1 SER 204 H 0.09 0.67 -0.22 -0.55 8.46 8.45 1x3zA1 SER 204 HA 0.52 -0.04 0.48 -0.75 4.49 4.69 1x3zA1 SER 204 HB2 0.09 0.15 0.06 -0.04 3.95 4.21 1x3zA1 SER 204 HB3 0.00 -0.00 0.18 -0.04 3.93 4.08 1x3zA1 PHE 205 H 0.36 0.52 -0.40 -0.55 8.34 8.27 1x3zA1 PHE 205 HA 0.05 0.15 0.84 -0.75 4.62 4.90 1x3zA1 PHE 205 HB2 -0.04 0.10 0.11 -0.04 3.15 3.27 1x3zA1 PHE 205 HB3 0.02 -0.09 0.13 -0.04 3.06 3.07 1x3zA1 PHE 205 HD2 -0.02 0.13 -0.04 -0.04 7.28 7.30 1x3zA1 PHE 205 HE2 -0.21 -0.03 -0.08 -0.04 7.38 7.02 1x3zA1 PHE 205 HZ -0.18 -0.05 -0.09 -0.04 7.32 6.97 1x3zA1 GLY 206 H 0.17 0.61 -0.34 -0.55 8.43 8.33 1x3zA1 GLY 206 HA2 0.11 0.11 0.40 -0.51 4.01 4.11 1x3zA1 GLY 206 HA3 0.07 -0.05 0.42 -0.51 4.01 3.94 1x3zA1 LEU 207 H 0.15 0.25 -0.26 -0.55 8.37 7.97 1x3zA1 LEU 207 HA 0.17 0.07 0.70 -0.75 4.35 4.53 1x3zA1 LEU 207 HB2 0.08 0.12 -0.07 -0.04 1.64 1.72 1x3zA1 LEU 207 HB3 0.23 -0.07 -0.10 -0.04 1.64 1.66 1x3zA1 LEU 207 HG 0.04 -0.08 -0.01 -0.04 1.64 1.54 1x3zA1 LEU 207 HD13 0.15 0.02 -0.18 -0.04 0.93 0.89 1x3zA1 LEU 207 HD23 -0.15 0.02 -0.01 -0.04 0.89 0.70 1x3zA1 ASP 208 H 0.20 0.11 0.11 -0.55 8.40 8.28 1x3zA1 ASP 208 HA 0.19 0.16 0.68 -0.75 4.63 4.91 1x3zA1 ASP 208 HB2 -0.00 0.03 0.17 -0.04 2.71 2.86 1x3zA1 ASP 208 HB3 -0.02 -0.12 0.11 -0.04 2.70 2.63 1x3zA1 VAL 209 H 0.26 0.24 0.19 -0.55 8.24 8.38 1x3zA1 VAL 209 HA 0.48 0.27 1.10 -0.75 4.13 5.23 1x3zA1 VAL 209 HB 0.11 -0.01 0.01 -0.04 2.12 2.19 1x3zA1 VAL 209 HG13 0.07 0.01 -0.08 -0.04 0.97 0.93 1x3zA1 VAL 209 HG23 0.13 0.02 -0.34 -0.04 0.95 0.72 1x3zA1 ARG 210 H 0.21 0.75 0.43 -0.55 8.46 9.29 1x3zA1 ARG 210 HA 0.05 0.26 0.97 -0.75 4.34 4.86 1x3zA1 ARG 210 HB2 -0.27 -0.11 0.00 -0.04 1.90 1.48 1x3zA1 ARG 210 HB3 -0.17 -0.03 -0.20 -0.04 1.80 1.35 1x3zA1 ARG 210 HG2 -0.25 0.05 -0.31 -0.04 1.67 1.11 1x3zA1 ARG 210 HG3 -0.76 -0.02 -0.38 -0.04 1.67 0.47 1x3zA1 ARG 210 HD2 -0.88 -0.06 -0.21 -0.04 3.22 2.03 1x3zA1 ARG 210 HD3 -0.48 -0.03 -0.30 -0.04 3.22 2.37 1x3zA1 TYR 211 H 0.19 0.79 0.37 -0.55 8.29 9.09 1x3zA1 TYR 211 HA -0.04 0.18 1.00 -0.75 4.56 4.95 1x3zA1 TYR 211 HB2 -0.01 0.03 0.06 -0.04 3.06 3.09 1x3zA1 TYR 211 HB3 0.10 0.00 0.24 -0.04 2.98 3.28 1x3zA1 TYR 211 HD2 0.07 -0.02 -0.15 -0.04 7.15 7.01 1x3zA1 TYR 211 HE2 0.13 -0.04 -0.14 -0.04 6.85 6.77 1x3zA1 VAL 212 H -0.55 0.83 0.35 -0.55 8.24 8.32 1x3zA1 VAL 212 HA -0.14 0.18 0.99 -0.75 4.13 4.40 1x3zA1 VAL 212 HB -0.33 -0.05 -0.25 -0.04 2.12 1.45 1x3zA1 VAL 212 HG13 -0.84 -0.03 -0.31 -0.04 0.97 -0.25 1x3zA1 VAL 212 HG23 -1.20 -0.01 -0.39 -0.04 0.95 -0.69 1x3zA1 TRP 213 H 0.18 0.68 0.35 -0.55 7.97 8.64 1x3zA1 TRP 213 HA -0.26 0.11 0.86 -0.75 4.62 4.58 1x3zA1 TRP 213 HB2 0.19 0.01 0.01 -0.04 3.23 3.40 1x3zA1 TRP 213 HB3 0.27 0.06 0.19 -0.04 3.23 3.71 1x3zA1 TRP 213 HD1 0.08 -0.01 -0.07 -0.04 7.22 7.18 1x3zA1 TRP 213 HE1 0.06 0.02 -0.09 -0.04 10.20 10.15 1x3zA1 TRP 213 HE3 0.14 -0.03 0.02 -0.04 7.59 7.68 1x3zA1 TRP 213 HZ2 0.10 0.06 -0.01 -0.04 7.44 7.55 1x3zA1 TRP 213 HZ3 0.18 -0.06 -0.08 -0.04 7.13 7.13 1x3zA1 TRP 213 HH2 0.29 -0.03 -0.02 -0.04 7.19 7.39 1x3zA1 ASN 214 H -0.51 0.61 0.33 -0.55 8.53 8.42 1x3zA1 ASN 214 HA -0.52 0.18 1.04 -0.75 4.76 4.71 1x3zA1 ASN 214 HB2 0.08 -0.04 -0.02 -0.04 2.88 2.87 1x3zA1 ASN 214 HB3 0.01 0.26 0.15 -0.04 2.79 3.18 1x3zA1 ASN 214 HD21 -0.04 -0.12 -0.01 -0.04 7.03 6.82 1x3zA1 ASN 214 HD22 -0.19 0.29 0.22 -0.04 7.74 8.02 1x3zA1 ARG 215 H -0.71 0.50 0.27 -0.55 8.46 7.96 1x3zA1 ARG 215 HA -0.89 0.06 0.25 -0.75 4.34 3.01 1x3zA1 ARG 215 HB2 -0.29 0.00 0.17 -0.04 1.90 1.74 1x3zA1 ARG 215 HB3 -0.08 -0.13 0.19 -0.04 1.80 1.73 1x3zA1 ARG 215 HG2 0.11 0.04 -0.09 -0.04 1.67 1.69 1x3zA1 ARG 215 HG3 0.25 0.03 0.13 -0.04 1.67 2.04 1x3zA1 ARG 215 HD2 0.60 0.01 0.04 -0.04 3.22 3.83 1x3zA1 ARG 215 HD3 0.27 -0.09 0.05 -0.04 3.22 3.42 1x3zA1 GLU 216 H -0.14 0.05 -0.37 -0.55 8.60 7.59 1x3zA1 GLU 216 HA 0.03 0.16 0.72 -0.75 4.29 4.44 1x3zA1 GLU 216 HB2 0.04 0.09 0.18 -0.04 2.09 2.36 1x3zA1 GLU 216 HB3 0.03 0.04 0.09 -0.04 1.99 2.11 1x3zA1 GLU 216 HG2 -0.02 -0.09 0.07 -0.04 2.34 2.26 1x3zA1 GLU 216 HG3 0.02 0.44 0.22 -0.04 2.34 2.98 1x3zA1 ASP 217 H 0.04 0.36 -0.25 -0.55 8.40 8.00 1x3zA1 ASP 217 HA 0.12 -0.01 0.32 -0.75 4.63 4.31 1x3zA1 ASP 217 HB2 0.11 0.01 0.06 -0.04 2.71 2.85 1x3zA1 ASP 217 HB3 0.10 0.06 -0.12 -0.04 2.70 2.70 1x3zA1 HIS 218 H 0.04 0.38 -0.06 -0.55 8.41 8.22 1x3zA1 HIS 218 HA 0.14 -0.01 0.23 -0.75 4.63 4.23 1x3zA1 HIS 218 HB2 0.11 0.23 0.09 -0.04 3.26 3.65 1x3zA1 HIS 218 HB3 0.04 -0.07 -0.04 -0.04 3.20 3.09 1x3zA1 HIS 218 HD2 -0.98 -0.05 -0.17 -0.04 6.97 5.73 1x3zA1 HIS 218 HE1 0.32 -0.08 0.08 -0.04 7.75 8.03 1x3zA1 VAL 219 H -0.55 0.21 0.18 -0.55 8.24 7.52 1x3zA1 VAL 219 HA -0.38 0.25 1.09 -0.75 4.13 4.35 1x3zA1 VAL 219 HB -0.48 0.10 0.05 -0.04 2.12 1.75 1x3zA1 VAL 219 HG13 0.11 -0.03 -0.15 -0.04 0.97 0.86 1x3zA1 VAL 219 HG23 0.06 -0.02 -0.12 -0.04 0.95 0.83 1x3zA1 TRP 220 H -0.72 0.63 0.37 -0.55 7.97 7.71 1x3zA1 TRP 220 HA -0.10 0.04 0.61 -0.75 4.62 4.41 1x3zA1 TRP 220 HB2 0.01 0.08 0.32 -0.04 3.23 3.61 1x3zA1 TRP 220 HB3 -0.02 0.05 -0.07 -0.04 3.23 3.15 1x3zA1 TRP 220 HD1 0.10 0.24 -0.11 -0.04 7.22 7.41 1x3zA1 TRP 220 HE1 0.00 -0.02 -0.21 -0.04 10.20 9.93 1x3zA1 TRP 220 HE3 -0.45 -0.09 -0.55 -0.04 7.59 6.46 1x3zA1 TRP 220 HZ2 -1.93 0.01 -0.20 -0.04 7.44 5.28 1x3zA1 TRP 220 HZ3 -0.38 0.05 -0.24 -0.04 7.13 6.52 1x3zA1 TRP 220 HH2 -0.40 -0.03 -0.17 -0.04 7.19 6.55 1x3zA1 CYS 221 H 0.32 0.68 0.43 -0.55 8.50 9.38 1x3zA1 CYS 221 HA -0.11 0.01 0.86 -0.75 4.58 4.60 1x3zA1 CYS 221 HB2 0.11 0.10 0.29 -0.04 2.97 3.43 1x3zA1 CYS 221 HB3 0.01 -0.00 0.23 -0.04 2.97 3.17 1x3zA1 GLU 222 H 0.10 0.58 0.39 -0.55 8.60 9.13 1x3zA1 GLU 222 HA 0.29 0.35 1.10 -0.75 4.29 5.27 1x3zA1 GLU 222 HB2 -0.07 -0.06 -0.02 -0.04 2.09 1.90 1x3zA1 GLU 222 HB3 0.25 -0.01 -0.06 -0.04 1.99 2.12 1x3zA1 GLU 222 HG2 0.33 0.06 -0.24 -0.04 2.34 2.45 1x3zA1 GLU 222 HG3 0.31 -0.04 -0.39 -0.04 2.34 2.17 1x3zA1 TYR 223 H 0.40 0.56 0.41 -0.55 8.29 9.11 1x3zA1 TYR 223 HA 0.39 0.36 0.94 -0.75 4.56 5.49 1x3zA1 TYR 223 HB2 0.15 0.07 -0.07 -0.04 3.06 3.17 1x3zA1 TYR 223 HB3 0.12 -0.01 -0.03 -0.04 2.98 3.01 1x3zA1 TYR 223 HD2 0.08 0.02 -0.11 -0.04 7.15 7.10 1x3zA1 TYR 223 HE2 0.26 -0.01 -0.10 -0.04 6.85 6.96 1x3zA1 PHE 224 H -0.03 0.57 0.20 -0.55 8.34 8.52 1x3zA1 PHE 224 HA -0.85 0.18 0.89 -0.75 4.62 4.08 1x3zA1 PHE 224 HB2 -1.87 0.02 -0.03 -0.04 3.15 1.22 1x3zA1 PHE 224 HB3 -0.61 -0.04 0.14 -0.04 3.06 2.50 1x3zA1 PHE 224 HD2 -1.28 -0.09 -0.68 -0.04 7.28 5.19 1x3zA1 PHE 224 HE2 -0.30 0.01 -0.15 -0.04 7.38 6.90 1x3zA1 PHE 224 HZ -0.21 0.10 -0.32 -0.04 7.32 6.85 1x3zA1 SER 225 H -0.81 0.40 0.09 -0.55 8.46 7.59 1x3zA1 SER 225 HA -0.23 0.05 0.67 -0.75 4.49 4.23 1x3zA1 SER 225 HB2 0.05 0.08 0.03 -0.04 3.95 4.07 1x3zA1 SER 225 HB3 -0.18 0.16 0.10 -0.04 3.93 3.97 1x3zA1 ASN 226 H 0.15 0.19 0.18 -0.55 8.53 8.50 1x3zA1 ASN 226 HA 0.22 0.17 0.48 -0.75 4.76 4.88 1x3zA1 ASN 226 HB2 0.12 0.05 0.19 -0.04 2.88 3.19 1x3zA1 ASN 226 HB3 0.13 -0.04 0.02 -0.04 2.79 2.86 1x3zA1 ASN 226 HD21 -0.20 0.04 -0.01 -0.04 7.03 6.82 1x3zA1 ASN 226 HD22 -0.09 0.05 -0.01 -0.04 7.74 7.64 1x3zA1 PHE 227 H 0.28 0.06 -0.05 -0.55 8.34 8.07 1x3zA1 PHE 227 HA 0.05 0.13 0.49 -0.75 4.62 4.54 1x3zA1 PHE 227 HB2 0.09 -0.20 -0.19 -0.04 3.15 2.81 1x3zA1 PHE 227 HB3 0.07 -0.01 -0.08 -0.04 3.06 3.00 1x3zA1 PHE 227 HD2 0.02 -0.02 -0.02 -0.04 7.28 7.21 1x3zA1 PHE 227 HE2 -0.13 0.05 -0.04 -0.04 7.38 7.22 1x3zA1 PHE 227 HZ -0.17 0.06 -0.06 -0.04 7.32 7.11 1x3zA1 LEU 228 H -0.02 -0.03 -0.43 -0.55 8.37 7.35 1x3zA1 LEU 228 HA -0.40 0.18 0.67 -0.75 4.35 4.05 1x3zA1 LEU 228 HB2 -0.10 -0.11 -0.01 -0.04 1.64 1.38 1x3zA1 LEU 228 HB3 -0.17 0.10 -0.04 -0.04 1.64 1.49 1x3zA1 LEU 228 HG -0.09 0.07 -0.01 -0.04 1.64 1.57 1x3zA1 LEU 228 HD13 -0.32 -0.01 -0.15 -0.04 0.93 0.41 1x3zA1 LEU 228 HD23 0.16 -0.02 -0.04 -0.04 0.89 0.94 1x3zA1 ASN 229 H -0.03 -0.05 -0.72 -0.55 8.53 7.18 1x3zA1 ASN 229 HA 0.19 -0.02 0.33 -0.75 4.76 4.50 1x3zA1 ASN 229 HB2 -0.02 0.03 -0.20 -0.04 2.88 2.65 1x3zA1 ASN 229 HB3 -0.03 0.06 0.08 -0.04 2.79 2.86 1x3zA1 ASN 229 HD21 0.05 -0.08 0.02 -0.04 7.03 6.98 1x3zA1 ASN 229 HD22 0.07 0.19 0.09 -0.04 7.74 8.05 1x3zA1 ARG 230 H -0.75 0.43 -0.04 -0.55 8.46 7.56 1x3zA1 ARG 230 HA -0.66 -0.00 0.40 -0.75 4.34 3.33 1x3zA1 ARG 230 HB2 -0.19 -0.07 0.06 -0.04 1.90 1.66 1x3zA1 ARG 230 HB3 -0.18 0.21 -0.10 -0.04 1.80 1.69 1x3zA1 ARG 230 HG2 -0.24 0.01 -0.42 -0.04 1.67 0.98 1x3zA1 ARG 230 HG3 -0.26 0.11 -0.37 -0.04 1.67 1.12 1x3zA1 ARG 230 HD2 -0.10 -0.01 -0.07 -0.04 3.22 3.00 1x3zA1 ARG 230 HD3 -0.11 0.03 -0.09 -0.04 3.22 3.02 1x3zA1 TRP 231 H -0.31 0.10 0.06 -0.55 7.97 7.27 1x3zA1 TRP 231 HA -0.46 0.08 0.51 -0.75 4.62 4.00 1x3zA1 TRP 231 HB2 -0.13 0.01 0.01 -0.04 3.23 3.08 1x3zA1 TRP 231 HB3 -0.07 -0.01 -0.10 -0.04 3.23 3.01 1x3zA1 TRP 231 HD1 -0.02 0.03 -0.04 -0.04 7.22 7.15 1x3zA1 TRP 231 HE1 0.20 0.05 -0.16 -0.04 10.20 10.25 1x3zA1 TRP 231 HE3 0.02 -0.03 -0.50 -0.04 7.59 7.04 1x3zA1 TRP 231 HZ2 0.16 0.02 -0.21 -0.04 7.44 7.37 1x3zA1 TRP 231 HZ3 0.15 0.17 -0.37 -0.04 7.13 7.04 1x3zA1 TRP 231 HH2 0.14 -0.00 -0.44 -0.04 7.19 6.85 1x3zA1 VAL 232 H 0.12 0.53 0.41 -0.55 8.24 8.75 1x3zA1 VAL 232 HA -0.07 0.19 0.90 -0.75 4.13 4.40 1x3zA1 VAL 232 HB -0.22 0.02 0.11 -0.04 2.12 1.99 1x3zA1 VAL 232 HG13 -0.73 -0.04 -0.21 -0.04 0.97 -0.05 1x3zA1 VAL 232 HG23 -0.18 0.04 -0.10 -0.04 0.95 0.67 1x3zA1 HIS 233 H 0.03 0.15 0.14 -0.55 8.41 8.19 1x3zA1 HIS 233 HA 0.24 0.19 0.66 -0.75 4.63 4.96 1x3zA1 HIS 233 HB2 0.20 0.08 -0.01 -0.04 3.26 3.50 1x3zA1 HIS 233 HB3 -0.10 -0.09 0.15 -0.04 3.20 3.12 1x3zA1 HIS 233 HD2 -0.33 0.04 -0.19 -0.04 6.97 6.45 1x3zA1 HIS 233 HE1 -0.45 0.05 -0.24 -0.04 7.75 7.07 1x3zA1 VAL 234 H 0.07 0.86 0.45 -0.55 8.24 9.07 1x3zA1 VAL 234 HA -0.29 0.37 1.03 -0.75 4.13 4.48 1x3zA1 VAL 234 HB 0.05 0.04 0.02 -0.04 2.12 2.19 1x3zA1 VAL 234 HG13 0.15 -0.01 -0.24 -0.04 0.97 0.82 1x3zA1 VAL 234 HG23 0.22 -0.01 -0.25 -0.04 0.95 0.87 1x3zA1 ASP 235 H -0.28 0.54 0.16 -0.55 8.40 8.28 1x3zA1 ASP 235 HA 0.15 0.01 0.93 -0.75 4.63 4.96 1x3zA1 ASP 235 HB2 0.03 -0.03 -0.01 -0.04 2.71 2.66 1x3zA1 ASP 235 HB3 0.02 0.05 0.10 -0.04 2.70 2.83 1x3zA1 SER 236 H 0.13 0.06 0.07 -0.55 8.46 8.18 1x3zA1 SER 236 HA -0.19 0.17 0.51 -0.75 4.49 4.23 1x3zA1 SER 236 HB2 -0.08 0.08 -0.06 -0.04 3.95 3.84 1x3zA1 SER 236 HB3 -1.14 -0.01 -0.06 -0.04 3.93 2.67 1x3zA1 CYS 237 H 0.28 -0.11 -0.10 -0.55 8.50 8.02 1x3zA1 CYS 237 HA -0.35 0.11 0.22 -0.75 4.58 3.81 1x3zA1 CYS 237 HB2 0.19 -0.28 0.14 -0.04 2.97 2.97 1x3zA1 CYS 237 HB3 -0.16 0.05 -0.06 -0.04 2.97 2.76 1x3zA1 GLU 238 H 0.15 -0.02 -0.01 -0.55 8.60 8.17 1x3zA1 GLU 238 HA 0.03 0.09 0.53 -0.75 4.29 4.18 1x3zA1 GLU 238 HB2 0.23 -0.09 0.08 -0.04 2.09 2.27 1x3zA1 GLU 238 HB3 0.08 -0.00 -0.12 -0.04 1.99 1.91 1x3zA1 GLU 238 HG2 0.24 -0.03 -0.05 -0.04 2.34 2.46 1x3zA1 GLU 238 HG3 0.12 0.04 -0.03 -0.04 2.34 2.43 1x3zA1 GLN 239 H 0.05 0.10 -0.07 -0.55 8.47 8.01 1x3zA1 GLN 239 HA 0.08 0.27 0.42 -0.75 4.36 4.38 1x3zA1 GLN 239 HB2 0.11 0.12 0.03 -0.04 2.15 2.37 1x3zA1 GLN 239 HB3 0.07 -0.09 0.14 -0.04 2.02 2.09 1x3zA1 GLN 239 HG2 0.08 -0.08 -0.05 -0.04 2.40 2.31 1x3zA1 GLN 239 HG3 0.11 0.22 -0.18 -0.04 2.39 2.49 1x3zA1 GLN 239 HE21 0.07 -0.02 0.02 -0.04 6.97 7.00 1x3zA1 GLN 239 HE22 0.07 -0.01 -0.02 -0.04 7.69 7.68 1x3zA1 SER 240 H 0.02 0.80 -0.06 -0.55 8.46 8.67 1x3zA1 SER 240 HA 0.06 0.20 0.70 -0.75 4.49 4.69 1x3zA1 SER 240 HB2 0.00 0.04 -0.19 -0.04 3.95 3.76 1x3zA1 SER 240 HB3 0.01 -0.06 -0.29 -0.04 3.93 3.54 1x3zA1 PHE 241 H 0.17 0.25 0.10 -0.55 8.34 8.31 1x3zA1 PHE 241 HA -0.01 0.18 0.98 -0.75 4.62 5.01 1x3zA1 PHE 241 HB2 0.01 0.02 -0.06 -0.04 3.15 3.07 1x3zA1 PHE 241 HB3 0.01 0.02 0.12 -0.04 3.06 3.17 1x3zA1 PHE 241 HD2 0.03 0.03 -0.19 -0.04 7.28 7.11 1x3zA1 PHE 241 HE2 0.10 -0.02 -0.06 -0.04 7.38 7.36 1x3zA1 PHE 241 HZ 0.22 -0.10 -0.04 -0.04 7.32 7.36 1x3zA1 ASP 242 H -0.32 0.90 0.24 -0.55 8.40 8.67 1x3zA1 ASP 242 HA -0.09 -0.18 0.47 -0.75 4.63 4.08 1x3zA1 ASP 242 HB2 -0.37 -0.07 -0.07 -0.04 2.71 2.16 1x3zA1 ASP 242 HB3 0.11 0.17 0.12 -0.04 2.70 3.06 1x3zA1 GLN 243 H 0.27 0.08 -0.13 -0.55 8.47 8.15 1x3zA1 GLN 243 HA -0.46 0.18 0.35 -0.75 4.36 3.68 1x3zA1 GLN 243 HB2 -1.18 -0.19 0.17 -0.04 2.15 0.91 1x3zA1 GLN 243 HB3 -0.30 0.21 0.15 -0.04 2.02 2.04 1x3zA1 GLN 243 HG2 -0.05 -0.03 -0.66 -0.04 2.40 1.62 1x3zA1 GLN 243 HG3 -0.25 -0.08 -0.11 -0.04 2.39 1.92 1x3zA1 GLN 243 HE21 0.03 0.06 -0.08 -0.04 6.97 6.94 1x3zA1 GLN 243 HE22 -0.02 -0.09 -0.15 -0.04 7.69 7.39 1x3zA1 PRO 244 HA -0.98 0.01 0.23 -0.51 4.44 3.18 1x3zA1 PRO 244 HB2 -0.44 0.35 -0.03 -0.04 2.28 2.11 1x3zA1 PRO 244 HB3 -0.54 -0.06 0.01 -0.04 2.02 1.38 1x3zA1 PRO 244 HG2 -0.19 0.12 0.01 -0.04 2.03 1.93 1x3zA1 PRO 244 HG3 -0.23 0.08 0.02 -0.04 2.03 1.86 1x3zA1 PRO 244 HD2 -0.24 0.21 0.02 -0.04 3.68 3.63 1x3zA1 PRO 244 HD3 -0.20 -0.00 0.05 -0.04 3.65 3.45 1x3zA1 TYR 245 H -0.95 0.07 -0.55 -0.55 8.29 6.31 1x3zA1 TYR 245 HA -0.21 0.17 0.45 -0.75 4.56 4.23 1x3zA1 TYR 245 HB2 -0.14 -0.02 -0.02 -0.04 3.06 2.83 1x3zA1 TYR 245 HB3 -0.15 0.11 0.01 -0.04 2.98 2.91 1x3zA1 TYR 245 HD2 -0.15 0.01 -0.21 -0.04 7.15 6.76 1x3zA1 TYR 245 HE2 -0.09 0.06 -0.00 -0.04 6.85 6.78 1x3zA1 ILE 246 H -1.12 0.29 -0.11 -0.55 8.25 6.75 1x3zA1 ILE 246 HA -0.24 -0.00 0.38 -0.75 4.18 3.56 1x3zA1 ILE 246 HB -1.22 0.03 0.02 -0.04 1.89 0.68 1x3zA1 ILE 246 HG12 -0.63 -0.04 0.10 -0.04 1.49 0.87 1x3zA1 ILE 246 HG13 -0.46 0.01 0.00 -0.04 1.21 0.71 1x3zA1 ILE 246 HG23 -0.90 -0.00 -0.19 -0.04 0.93 -0.21 1x3zA1 ILE 246 HD13 -0.09 -0.00 -0.02 -0.04 0.88 0.72 1x3zA1 TYR 247 H -1.17 0.18 -0.39 -0.55 8.29 6.36 1x3zA1 TYR 247 HA -1.19 0.03 0.22 -0.75 4.56 2.87 1x3zA1 TYR 247 HB2 -0.46 0.06 0.05 -0.04 3.06 2.68 1x3zA1 TYR 247 HB3 -0.51 0.03 -0.05 -0.04 2.98 2.41 1x3zA1 TYR 247 HD2 -1.85 0.04 -0.10 -0.04 7.15 5.19 1x3zA1 TYR 247 HE2 -2.12 -0.02 -0.11 -0.04 6.85 4.55 1x3zA1 SER 248 H -0.11 0.21 0.04 -0.55 8.46 8.05 1x3zA1 SER 248 HA 0.03 0.13 0.20 -0.75 4.49 4.09 1x3zA1 SER 248 HB2 0.02 0.08 0.20 -0.04 3.95 4.21 1x3zA1 SER 248 HB3 -0.00 -0.01 0.17 -0.04 3.93 4.05 1x3zA1 ILE 249 H -0.02 0.54 -0.11 -0.55 8.25 8.11 1x3zA1 ILE 249 HA 0.02 0.24 1.08 -0.75 4.18 4.76 1x3zA1 ILE 249 HB -0.01 0.02 0.01 -0.04 1.89 1.86 1x3zA1 ILE 249 HG12 0.06 -0.07 -0.11 -0.04 1.49 1.33 1x3zA1 ILE 249 HG13 0.02 0.08 -0.13 -0.04 1.21 1.14 1x3zA1 ILE 249 HG23 -0.01 0.01 -0.12 -0.04 0.93 0.76 1x3zA1 ILE 249 HD13 -0.15 0.00 -0.08 -0.04 0.88 0.62 1x3zA1 ASN 250 H 0.03 0.16 -0.01 -0.55 8.53 8.16 1x3zA1 ASN 250 HA 0.08 0.04 0.22 -0.75 4.76 4.35 1x3zA1 ASN 250 HB2 0.06 0.12 0.19 -0.04 2.88 3.21 1x3zA1 ASN 250 HB3 0.18 -0.01 -0.00 -0.04 2.79 2.92 1x3zA1 ASN 250 HD21 0.16 -0.01 -0.02 -0.04 7.03 7.11 1x3zA1 ASN 250 HD22 0.11 0.01 -0.00 -0.04 7.74 7.81 1x3zA1 TRP 251 H 0.20 0.53 0.02 -0.55 7.97 8.17 1x3zA1 TRP 251 HA -0.04 0.06 0.64 -0.75 4.62 4.53 1x3zA1 TRP 251 HB2 -0.01 0.28 0.12 -0.04 3.23 3.58 1x3zA1 TRP 251 HB3 -0.04 -0.06 -0.01 -0.04 3.23 3.09 1x3zA1 TRP 251 HD1 -0.05 -0.02 -0.29 -0.04 7.22 6.82 1x3zA1 TRP 251 HE1 -0.07 -0.04 -0.10 -0.04 10.20 9.96 1x3zA1 TRP 251 HE3 -0.13 0.05 -0.05 -0.04 7.59 7.42 1x3zA1 TRP 251 HZ2 -0.06 -0.06 -0.05 -0.04 7.44 7.24 1x3zA1 TRP 251 HZ3 -0.65 0.02 -0.02 -0.04 7.13 6.44 1x3zA1 TRP 251 HH2 -0.57 -0.06 -0.01 -0.04 7.19 6.50 1x3zA1 ASN 252 H 0.14 0.04 -0.84 -0.55 8.53 7.33 1x3zA1 ASN 252 HA 0.07 0.28 0.22 -0.75 4.76 4.58 1x3zA1 ASN 252 HB2 0.06 0.03 -0.29 -0.04 2.88 2.64 1x3zA1 ASN 252 HB3 0.05 -0.02 0.22 -0.04 2.79 3.00 1x3zA1 ASN 252 HD21 0.02 -0.11 0.03 -0.04 7.03 6.92 1x3zA1 ASN 252 HD22 0.03 0.08 0.02 -0.04 7.74 7.83 1x3zA1 LYS 253 H 0.12 0.33 -0.14 -0.55 8.42 8.18 1x3zA1 LYS 253 HA 0.10 0.12 0.61 -0.75 4.32 4.40 1x3zA1 LYS 253 HB2 0.30 0.02 -0.15 -0.04 1.87 2.00 1x3zA1 LYS 253 HB3 0.16 -0.08 -0.16 -0.04 1.79 1.66 1x3zA1 LYS 253 HG2 0.07 0.09 -0.49 -0.04 1.46 1.09 1x3zA1 LYS 253 HG3 0.10 -0.01 -0.03 -0.04 1.46 1.48 1x3zA1 LYS 253 HD2 0.28 -0.01 -0.07 -0.04 1.69 1.84 1x3zA1 LYS 253 HD3 0.06 -0.13 -0.14 -0.04 1.68 1.43 1x3zA1 LYS 253 HE2 0.04 -0.18 -0.09 -0.04 2.99 2.72 1x3zA1 LYS 253 HE3 0.07 0.06 -0.02 -0.04 2.99 3.06 1x3zA1 LYS 254 H 0.05 0.12 0.16 -0.55 8.42 8.20 1x3zA1 LYS 254 HA 0.03 0.28 0.73 -0.75 4.32 4.61 1x3zA1 LYS 254 HB2 0.03 -0.05 0.17 -0.04 1.87 1.98 1x3zA1 LYS 254 HB3 0.02 -0.04 -0.03 -0.04 1.79 1.71 1x3zA1 LYS 254 HG2 0.02 -0.04 -0.03 -0.04 1.46 1.37 1x3zA1 LYS 254 HG3 0.02 0.02 -0.00 -0.04 1.46 1.45 1x3zA1 LYS 254 HD2 0.02 0.03 -0.00 -0.04 1.69 1.71 1x3zA1 LYS 254 HD3 0.03 0.03 0.10 -0.04 1.68 1.80 1x3zA1 LYS 254 HE2 0.02 -0.03 0.00 -0.04 2.99 2.94 1x3zA1 LYS 254 HE3 0.02 0.03 0.03 -0.04 2.99 3.02 1x3zA1 MET 255 H 0.02 0.65 0.36 -0.55 8.47 8.95 1x3zA1 MET 255 HA 0.02 0.06 0.77 -0.75 4.52 4.63 1x3zA1 MET 255 HB2 0.04 0.14 -0.05 -0.04 2.15 2.24 1x3zA1 MET 255 HB3 0.04 -0.11 -0.19 -0.04 2.03 1.74 1x3zA1 MET 255 HG2 0.02 -0.10 -0.07 -0.04 2.63 2.44 1x3zA1 MET 255 HG3 0.03 0.12 -0.43 -0.04 2.56 2.24 1x3zA1 MET 255 HE3 0.05 0.03 -0.17 -0.04 2.10 1.96 1x3zA1 SER 256 H 0.02 0.01 0.06 -0.55 8.46 8.00 1x3zA1 SER 256 HA -0.06 0.27 0.89 -0.75 4.49 4.84 1x3zA1 SER 256 HB2 0.04 0.12 -0.08 -0.04 3.95 3.98 1x3zA1 SER 256 HB3 0.04 0.06 -0.10 -0.04 3.93 3.89 1x3zA1 TYR 257 H 0.20 0.09 0.18 -0.55 8.29 8.21 1x3zA1 TYR 257 HA 0.05 0.22 0.93 -0.75 4.56 5.01 1x3zA1 TYR 257 HB2 0.13 -0.04 0.14 -0.04 3.06 3.25 1x3zA1 TYR 257 HB3 0.26 0.03 -0.04 -0.04 2.98 3.19 1x3zA1 TYR 257 HD2 0.08 0.00 -0.03 -0.04 7.15 7.16 1x3zA1 TYR 257 HE2 -0.11 0.01 0.04 -0.04 6.85 6.75 1x3zA1 CYS 258 H 0.14 0.18 0.06 -0.55 8.50 8.34 1x3zA1 CYS 258 HA -0.06 0.31 0.84 -0.75 4.58 4.92 1x3zA1 CYS 258 HB2 0.20 -0.06 -0.00 -0.04 2.97 3.07 1x3zA1 CYS 258 HB3 0.20 0.01 -0.28 -0.04 2.97 2.86 1x3zA1 ILE 259 H 0.19 0.68 0.19 -0.55 8.25 8.76 1x3zA1 ILE 259 HA 0.03 -0.01 1.10 -0.75 4.18 4.54 1x3zA1 ILE 259 HB -0.01 0.02 -0.01 -0.04 1.89 1.85 1x3zA1 ILE 259 HG12 -0.01 -0.03 -0.12 -0.04 1.49 1.29 1x3zA1 ILE 259 HG13 0.12 -0.01 -0.11 -0.04 1.21 1.17 1x3zA1 ILE 259 HG23 0.38 0.00 -0.25 -0.04 0.93 1.02 1x3zA1 ILE 259 HD13 -1.07 0.03 -0.35 -0.04 0.88 -0.54 1x3zA1 ALA 260 H -0.18 0.63 0.32 -0.55 8.40 8.62 1x3zA1 ALA 260 HA -0.04 0.26 1.07 -0.75 4.34 4.87 1x3zA1 ALA 260 HB3 -0.19 -0.01 -0.12 -0.04 1.41 1.06 1x3zA1 PHE 261 H 0.25 0.60 0.32 -0.55 8.34 8.95 1x3zA1 PHE 261 HA -0.02 0.18 1.01 -0.75 4.62 5.02 1x3zA1 PHE 261 HB2 0.06 -0.00 0.15 -0.04 3.15 3.32 1x3zA1 PHE 261 HB3 -0.00 0.04 -0.01 -0.04 3.06 3.05 1x3zA1 PHE 261 HD2 0.04 0.11 0.02 -0.04 7.28 7.42 1x3zA1 PHE 261 HE2 -0.01 0.08 -0.04 -0.04 7.38 7.36 1x3zA1 PHE 261 HZ -0.26 -0.06 -0.06 -0.04 7.32 6.90 1x3zA1 GLY 262 H 0.06 0.73 0.38 -0.55 8.43 9.06 1x3zA1 GLY 262 HA2 0.11 0.18 0.76 -0.51 4.01 4.55 1x3zA1 GLY 262 HA3 0.05 -0.00 0.37 -0.51 4.01 3.92 1x3zA1 LYS 263 H 0.11 0.20 0.20 -0.55 8.42 8.37 1x3zA1 LYS 263 HA 0.06 0.39 0.43 -0.75 4.32 4.45 1x3zA1 LYS 263 HB2 0.05 0.07 0.22 -0.04 1.87 2.17 1x3zA1 LYS 263 HB3 0.09 -0.02 0.17 -0.04 1.79 1.99 1x3zA1 LYS 263 HG2 0.11 -0.10 0.07 -0.04 1.46 1.51 1x3zA1 LYS 263 HG3 0.07 0.03 -0.26 -0.04 1.46 1.26 1x3zA1 LYS 263 HD2 0.05 0.03 0.02 -0.04 1.69 1.74 1x3zA1 LYS 263 HD3 0.08 0.01 0.04 -0.04 1.68 1.77 1x3zA1 LYS 263 HE2 0.05 0.01 0.00 -0.04 2.99 3.01 1x3zA1 LYS 263 HE3 0.09 -0.03 0.00 -0.04 2.99 3.01 1x3zA1 ASP 264 H 0.09 -0.07 -0.51 -0.55 8.40 7.37 1x3zA1 ASP 264 HA 0.04 0.29 0.75 -0.75 4.63 4.95 1x3zA1 ASP 264 HB2 0.15 -0.07 -0.06 -0.04 2.71 2.68 1x3zA1 ASP 264 HB3 0.10 -0.00 0.00 -0.04 2.70 2.76 1x3zA1 GLY 265 H 0.03 0.44 -0.14 -0.55 8.43 8.21 1x3zA1 GLY 265 HA2 -0.04 0.07 0.35 -0.51 4.01 3.88 1x3zA1 GLY 265 HA3 -0.00 0.04 0.28 -0.51 4.01 3.82 1x3zA1 VAL 266 H -0.06 0.24 0.12 -0.55 8.24 7.99 1x3zA1 VAL 266 HA -0.21 0.30 1.02 -0.75 4.13 4.49 1x3zA1 VAL 266 HB -0.09 -0.03 0.18 -0.04 2.12 2.14 1x3zA1 VAL 266 HG13 -0.45 -0.01 -0.16 -0.04 0.97 0.31 1x3zA1 VAL 266 HG23 0.07 0.01 -0.07 -0.04 0.95 0.91 1x3zA1 VAL 267 H -0.22 0.57 0.20 -0.55 8.24 8.24 1x3zA1 VAL 267 HA -0.06 0.16 0.92 -0.75 4.13 4.39 1x3zA1 VAL 267 HB -0.04 0.08 -0.16 -0.04 2.12 1.96 1x3zA1 VAL 267 HG13 -0.16 -0.01 -0.19 -0.04 0.97 0.56 1x3zA1 VAL 267 HG23 -0.02 -0.02 -0.24 -0.04 0.95 0.63 1x3zA1 ASP 268 H 0.00 0.19 0.12 -0.55 8.40 8.16 1x3zA1 ASP 268 HA 0.04 0.06 0.78 -0.75 4.63 4.76 1x3zA1 ASP 268 HB2 0.10 0.04 0.09 -0.04 2.71 2.90 1x3zA1 ASP 268 HB3 0.06 0.03 0.21 -0.04 2.70 2.96 1x3zA1 VAL 269 H 0.06 0.36 0.33 -0.55 8.24 8.45 1x3zA1 VAL 269 HA 0.04 0.20 0.57 -0.75 4.13 4.19 1x3zA1 VAL 269 HB 0.14 0.00 0.03 -0.04 2.12 2.25 1x3zA1 VAL 269 HG13 -0.07 0.06 -0.19 -0.04 0.97 0.72 1x3zA1 VAL 269 HG23 0.19 -0.01 -0.27 -0.04 0.95 0.82 1x3zA1 SER 270 H 0.10 0.15 -0.34 -0.55 8.46 7.82 1x3zA1 SER 270 HA 0.20 0.02 0.34 -0.75 4.49 4.30 1x3zA1 SER 270 HB2 0.05 0.04 0.12 -0.04 3.95 4.11 1x3zA1 SER 270 HB3 0.04 0.14 0.03 -0.04 3.93 4.10 1x3zA1 LYS 271 H 0.04 0.14 -0.13 -0.55 8.42 7.92 1x3zA1 LYS 271 HA 0.01 0.15 0.06 -0.75 4.32 3.79 1x3zA1 LYS 271 HB2 -0.00 -0.00 -0.07 -0.04 1.87 1.75 1x3zA1 LYS 271 HB3 -0.01 0.18 0.05 -0.04 1.79 1.97 1x3zA1 LYS 271 HG2 0.00 0.06 -0.01 -0.04 1.46 1.47 1x3zA1 LYS 271 HG3 0.02 -0.20 0.05 -0.04 1.46 1.29 1x3zA1 LYS 271 HD2 0.02 -0.07 -0.02 -0.04 1.69 1.58 1x3zA1 LYS 271 HD3 0.01 0.03 -0.15 -0.04 1.68 1.53 1x3zA1 LYS 271 HE2 0.00 -0.03 -0.01 -0.04 2.99 2.90 1x3zA1 LYS 271 HE3 0.01 -0.04 -0.02 -0.04 2.99 2.89 1x3zA1 ARG 272 H -0.01 0.12 -1.03 -0.55 8.46 6.98 1x3zA1 ARG 272 HA -0.17 0.17 0.51 -0.75 4.34 4.09 1x3zA1 ARG 272 HB2 -0.18 -0.07 -0.07 -0.04 1.90 1.54 1x3zA1 ARG 272 HB3 -0.41 0.20 -0.01 -0.04 1.80 1.54 1x3zA1 ARG 272 HG2 -1.16 -0.04 -0.22 -0.04 1.67 0.21 1x3zA1 ARG 272 HG3 -0.35 0.05 -0.01 -0.04 1.67 1.32 1x3zA1 ARG 272 HD2 -0.23 -0.03 -0.15 -0.04 3.22 2.77 1x3zA1 ARG 272 HD3 -0.22 -0.09 -0.14 -0.04 3.22 2.73 1x3zA1 TYR 273 H 0.08 0.64 0.00 -0.55 8.29 8.46 1x3zA1 TYR 273 HA -0.06 0.22 0.66 -0.75 4.56 4.62 1x3zA1 TYR 273 HB2 0.16 0.01 0.07 -0.04 3.06 3.26 1x3zA1 TYR 273 HB3 0.12 -0.05 -0.09 -0.04 2.98 2.92 1x3zA1 TYR 273 HD2 -0.02 0.23 -0.02 -0.04 7.15 7.30 1x3zA1 TYR 273 HE2 -0.06 -0.08 -0.13 -0.04 6.85 6.54 1x3zA1 ILE 274 H 0.13 0.55 0.09 -0.55 8.25 8.47 1x3zA1 ILE 274 HA 0.06 0.12 0.46 -0.75 4.18 4.07 1x3zA1 ILE 274 HB 0.06 -0.02 0.03 -0.04 1.89 1.91 1x3zA1 ILE 274 HG12 0.04 0.12 -0.15 -0.04 1.49 1.46 1x3zA1 ILE 274 HG13 0.12 -0.09 -0.20 -0.04 1.21 1.00 1x3zA1 ILE 274 HG23 -0.00 0.04 0.00 -0.04 0.93 0.93 1x3zA1 ILE 274 HD13 0.02 -0.06 -0.40 -0.04 0.88 0.40 1x3zA1 LEU 275 H 0.02 0.37 -0.08 -0.55 8.37 8.13 1x3zA1 LEU 275 HA -0.00 0.22 0.75 -0.75 4.35 4.57 1x3zA1 LEU 275 HB2 -0.02 -0.02 0.02 -0.04 1.64 1.58 1x3zA1 LEU 275 HB3 -0.02 0.10 -0.13 -0.04 1.64 1.55 1x3zA1 LEU 275 HG -0.01 0.07 -0.29 -0.04 1.64 1.37 1x3zA1 LEU 275 HD13 -0.00 -0.05 -0.04 -0.04 0.93 0.79 1x3zA1 LEU 275 HD23 -0.01 -0.02 -0.09 -0.04 0.89 0.73 1x3zA1 GLN 276 H 0.01 0.22 -0.07 -0.55 8.47 8.08 1x3zA1 GLN 276 HA -0.00 0.07 0.09 -0.75 4.36 3.77 1x3zA1 GLN 276 HB2 -0.00 -0.09 0.18 -0.04 2.15 2.20 1x3zA1 GLN 276 HB3 -0.01 0.15 0.08 -0.04 2.02 2.20 1x3zA1 GLN 276 HG2 0.01 -0.05 -0.25 -0.04 2.40 2.06 1x3zA1 GLN 276 HG3 0.01 0.02 -0.14 -0.04 2.39 2.23 1x3zA1 GLN 276 HE21 0.00 -0.04 0.02 -0.04 6.97 6.91 1x3zA1 GLN 276 HE22 0.01 0.22 0.05 -0.04 7.69 7.93 1x3zA1 ASN 277 H 0.00 0.14 0.08 -0.55 8.53 8.20 1x3zA1 ASN 277 HA 0.01 0.01 0.27 -0.75 4.76 4.30 1x3zA1 ASN 277 HB2 0.02 0.23 -0.14 -0.04 2.88 2.95 1x3zA1 ASN 277 HB3 0.02 -0.12 0.01 -0.04 2.79 2.66 1x3zA1 ASN 277 HD21 0.03 -0.01 -0.08 -0.04 7.03 6.93 1x3zA1 ASN 277 HD22 0.03 0.18 -0.26 -0.04 7.74 7.65 1x3zA1 GLU 278 H -0.00 0.02 -0.27 -0.55 8.60 7.80 1x3zA1 GLU 278 HA -0.01 0.18 0.53 -0.75 4.29 4.24 1x3zA1 GLU 278 HB2 -0.01 0.03 -0.11 -0.04 2.09 1.95 1x3zA1 GLU 278 HB3 -0.01 -0.09 0.07 -0.04 1.99 1.92 1x3zA1 GLU 278 HG2 -0.04 0.25 -0.18 -0.04 2.34 2.32 1x3zA1 GLU 278 HG3 -0.04 -0.00 0.01 -0.04 2.34 2.27 1x3zA1 LEU 279 H -0.01 0.61 0.32 -0.55 8.37 8.74 1x3zA1 LEU 279 HA -0.00 0.08 0.50 -0.75 4.35 4.17 1x3zA1 LEU 279 HB2 -0.01 -0.04 -0.21 -0.04 1.64 1.35 1x3zA1 LEU 279 HB3 0.01 0.07 0.02 -0.04 1.64 1.69 1x3zA1 LEU 279 HG 0.03 -0.07 -0.15 -0.04 1.64 1.40 1x3zA1 LEU 279 HD13 0.02 0.01 -0.05 -0.04 0.93 0.86 1x3zA1 LEU 279 HD23 0.02 -0.01 -0.31 -0.04 0.89 0.55 1x3zA1 PRO 280 HA -0.04 0.09 0.65 -0.51 4.44 4.63 1x3zA1 PRO 280 HB2 0.01 -0.04 -0.07 -0.04 2.28 2.13 1x3zA1 PRO 280 HB3 -0.00 0.06 0.04 -0.04 2.02 2.07 1x3zA1 PRO 280 HG2 0.01 0.02 0.04 -0.04 2.03 2.07 1x3zA1 PRO 280 HG3 -0.00 0.08 0.04 -0.04 2.03 2.11 1x3zA1 PRO 280 HD2 0.01 0.05 0.16 -0.04 3.68 3.86 1x3zA1 PRO 280 HD3 0.00 0.15 0.18 -0.04 3.65 3.94 1x3zA1 ARG 281 H -0.10 0.21 0.17 -0.55 8.46 8.18 1x3zA1 ARG 281 HA -0.24 0.02 0.70 -0.75 4.34 4.07 1x3zA1 ARG 281 HB2 -0.18 0.06 0.18 -0.04 1.90 1.92 1x3zA1 ARG 281 HB3 -0.11 -0.02 -0.05 -0.04 1.80 1.58 1x3zA1 ARG 281 HG2 -0.49 0.00 0.01 -0.04 1.67 1.15 1x3zA1 ARG 281 HG3 -1.80 -0.08 0.01 -0.04 1.67 -0.25 1x3zA1 ARG 281 HD2 -0.43 0.15 -0.06 -0.04 3.22 2.83 1x3zA1 ARG 281 HD3 -0.24 0.01 0.03 -0.04 3.22 2.98 1x3zA1 ASP 282 H 0.23 -0.17 0.16 -0.55 8.40 8.07 1x3zA1 ASP 282 HA 0.05 0.07 0.31 -0.75 4.63 4.30 1x3zA1 ASP 282 HB2 0.02 -0.01 0.13 -0.04 2.71 2.80 1x3zA1 ASP 282 HB3 0.02 0.30 0.01 -0.04 2.70 2.99 1x3zA1 GLN 283 H -0.03 -0.05 0.19 -0.55 8.47 8.04 1x3zA1 GLN 283 HA -0.05 0.23 0.80 -0.75 4.36 4.59 1x3zA1 GLN 283 HB2 -1.18 -0.02 0.01 -0.04 2.15 0.92 1x3zA1 GLN 283 HB3 -0.17 -0.02 0.15 -0.04 2.02 1.93 1x3zA1 GLN 283 HG2 -0.19 -0.10 0.09 -0.04 2.40 2.16 1x3zA1 GLN 283 HG3 -0.38 0.03 0.05 -0.04 2.39 2.05 1x3zA1 GLN 283 HE21 0.05 0.07 0.02 -0.04 6.97 7.07 1x3zA1 GLN 283 HE22 0.07 -0.06 0.06 -0.04 7.69 7.72 1x3zA1 ILE 284 H -0.02 0.12 -0.10 -0.55 8.25 7.69 1x3zA1 ILE 284 HA 0.05 0.13 0.58 -0.75 4.18 4.18 1x3zA1 ILE 284 HB 0.14 0.02 -0.26 -0.04 1.89 1.75 1x3zA1 ILE 284 HG12 0.13 0.22 -0.10 -0.04 1.49 1.70 1x3zA1 ILE 284 HG13 0.11 -0.01 0.09 -0.04 1.21 1.37 1x3zA1 ILE 284 HG23 0.03 -0.01 -0.16 -0.04 0.93 0.75 1x3zA1 ILE 284 HD13 0.21 -0.02 -0.13 -0.04 0.88 0.89 1x3zA1 LYS 285 H 0.06 0.16 0.09 -0.55 8.42 8.18 1x3zA1 LYS 285 HA 0.05 0.13 0.46 -0.75 4.32 4.21 1x3zA1 LYS 285 HB2 0.05 0.07 0.15 -0.04 1.87 2.10 1x3zA1 LYS 285 HB3 0.06 -0.16 -0.01 -0.04 1.79 1.65 1x3zA1 LYS 285 HG2 0.04 -0.06 0.07 -0.04 1.46 1.46 1x3zA1 LYS 285 HG3 0.03 0.09 0.06 -0.04 1.46 1.60 1x3zA1 LYS 285 HD2 0.03 -0.04 0.01 -0.04 1.69 1.65 1x3zA1 LYS 285 HD3 0.02 0.07 0.02 -0.04 1.68 1.75 1x3zA1 LYS 285 HE2 0.03 0.04 0.01 -0.04 2.99 3.03 1x3zA1 LYS 285 HE3 0.03 -0.05 0.03 -0.04 2.99 2.96 1x3zA1 GLU 286 H 0.06 0.20 0.18 -0.55 8.60 8.49 1x3zA1 GLU 286 HA 0.11 0.11 0.26 -0.75 4.29 4.01 1x3zA1 GLU 286 HB2 0.05 0.06 0.19 -0.04 2.09 2.34 1x3zA1 GLU 286 HB3 0.06 0.02 0.10 -0.04 1.99 2.12 1x3zA1 GLU 286 HG2 0.04 0.08 0.02 -0.04 2.34 2.44 1x3zA1 GLU 286 HG3 0.07 -0.05 0.02 -0.04 2.34 2.34 1x3zA1 GLU 287 H 0.07 0.14 0.01 -0.55 8.60 8.27 1x3zA1 GLU 287 HA 0.09 0.08 0.38 -0.75 4.29 4.08 1x3zA1 GLU 287 HB2 0.06 0.06 -0.01 -0.04 2.09 2.15 1x3zA1 GLU 287 HB3 0.06 0.07 0.10 -0.04 1.99 2.17 1x3zA1 GLU 287 HG2 0.05 -0.14 -0.07 -0.04 2.34 2.15 1x3zA1 GLU 287 HG3 0.03 0.09 -0.03 -0.04 2.34 2.39 1x3zA1 ASP 288 H 0.10 0.08 -0.59 -0.55 8.40 7.44 1x3zA1 ASP 288 HA 0.20 0.08 0.39 -0.75 4.63 4.54 1x3zA1 ASP 288 HB2 0.13 0.13 0.08 -0.04 2.71 3.00 1x3zA1 ASP 288 HB3 0.16 0.02 -0.00 -0.04 2.70 2.83 1x3zA1 LEU 289 H 0.16 0.47 -0.06 -0.55 8.37 8.39 1x3zA1 LEU 289 HA 0.18 -0.01 0.24 -0.75 4.35 4.01 1x3zA1 LEU 289 HB2 0.23 -0.04 0.00 -0.04 1.64 1.79 1x3zA1 LEU 289 HB3 0.18 0.15 0.13 -0.04 1.64 2.05 1x3zA1 LEU 289 HG 0.17 0.00 -0.26 -0.04 1.64 1.52 1x3zA1 LEU 289 HD13 0.35 -0.02 -0.06 -0.04 0.93 1.16 1x3zA1 LEU 289 HD23 0.25 -0.01 -0.06 -0.04 0.89 1.03 1x3zA1 LYS 290 H 0.15 0.47 -0.16 -0.55 8.42 8.32 1x3zA1 LYS 290 HA 0.11 -0.01 0.47 -0.75 4.32 4.14 1x3zA1 LYS 290 HB2 0.13 0.07 0.13 -0.04 1.87 2.17 1x3zA1 LYS 290 HB3 0.15 0.03 0.07 -0.04 1.79 1.99 1x3zA1 LYS 290 HG2 0.09 -0.04 0.04 -0.04 1.46 1.51 1x3zA1 LYS 290 HG3 0.09 -0.01 -0.00 -0.04 1.46 1.50 1x3zA1 LYS 290 HD2 0.09 0.03 -0.01 -0.04 1.69 1.76 1x3zA1 LYS 290 HD3 0.09 -0.03 0.02 -0.04 1.68 1.72 1x3zA1 LYS 290 HE2 0.06 -0.02 0.02 -0.04 2.99 3.01 1x3zA1 LYS 290 HE3 0.06 0.01 0.00 -0.04 2.99 3.02 1x3zA1 PHE 291 H 0.28 0.44 0.01 -0.55 8.34 8.52 1x3zA1 PHE 291 HA 0.12 -0.03 0.35 -0.75 4.62 4.30 1x3zA1 PHE 291 HB2 0.09 -0.02 0.14 -0.04 3.15 3.31 1x3zA1 PHE 291 HB3 0.08 0.13 0.24 -0.04 3.06 3.47 1x3zA1 PHE 291 HD2 0.10 0.01 -0.01 -0.04 7.28 7.34 1x3zA1 PHE 291 HE2 0.08 0.02 -0.12 -0.04 7.38 7.32 1x3zA1 PHE 291 HZ -0.19 -0.05 -0.08 -0.04 7.32 6.97 1x3zA1 LEU 292 H 0.19 0.83 -0.14 -0.55 8.37 8.70 1x3zA1 LEU 292 HA -0.21 -0.05 0.32 -0.75 4.35 3.66 1x3zA1 LEU 292 HB2 0.13 0.10 0.04 -0.04 1.64 1.87 1x3zA1 LEU 292 HB3 0.07 0.11 0.11 -0.04 1.64 1.88 1x3zA1 LEU 292 HG 0.08 -0.07 -0.06 -0.04 1.64 1.55 1x3zA1 LEU 292 HD13 0.03 -0.01 -0.08 -0.04 0.93 0.83 1x3zA1 LEU 292 HD23 0.13 -0.00 -0.06 -0.04 0.89 0.92 1x3zA1 CYS 293 H 0.03 0.58 -0.00 -0.55 8.50 8.56 1x3zA1 CYS 293 HA -0.03 -0.04 0.48 -0.75 4.58 4.24 1x3zA1 CYS 293 HB2 0.02 0.07 0.31 -0.04 2.97 3.33 1x3zA1 CYS 293 HB3 -0.02 0.20 0.13 -0.04 2.97 3.24 1x3zA1 GLN 294 H 0.02 0.43 0.05 -0.55 8.47 8.42 1x3zA1 GLN 294 HA 0.01 -0.01 0.40 -0.75 4.36 4.01 1x3zA1 GLN 294 HB2 0.09 0.05 0.09 -0.04 2.15 2.34 1x3zA1 GLN 294 HB3 0.11 0.02 -0.00 -0.04 2.02 2.10 1x3zA1 GLN 294 HG2 0.13 0.02 0.02 -0.04 2.40 2.52 1x3zA1 GLN 294 HG3 0.08 -0.04 0.06 -0.04 2.39 2.45 1x3zA1 GLN 294 HE21 0.10 -0.04 -0.03 -0.04 6.97 6.96 1x3zA1 GLN 294 HE22 0.10 0.03 -0.02 -0.04 7.69 7.77 1x3zA1 PHE 295 H -0.12 0.90 -0.16 -0.55 8.34 8.42 1x3zA1 PHE 295 HA -0.21 0.01 0.40 -0.75 4.62 4.06 1x3zA1 PHE 295 HB2 -0.85 -0.06 0.02 -0.04 3.15 2.22 1x3zA1 PHE 295 HB3 -0.58 0.16 0.08 -0.04 3.06 2.68 1x3zA1 PHE 295 HD2 -0.42 0.03 -0.14 -0.04 7.28 6.70 1x3zA1 PHE 295 HE2 -0.79 -0.01 -0.09 -0.04 7.38 6.46 1x3zA1 PHE 295 HZ -0.33 0.01 -0.03 -0.04 7.32 6.93 1x3zA1 ILE 296 H -0.05 0.53 0.02 -0.55 8.25 8.20 1x3zA1 ILE 296 HA -0.22 0.00 0.47 -0.75 4.18 3.68 1x3zA1 ILE 296 HB -0.03 0.04 0.22 -0.04 1.89 2.07 1x3zA1 ILE 296 HG12 0.08 -0.05 0.02 -0.04 1.49 1.51 1x3zA1 ILE 296 HG13 0.09 0.32 0.14 -0.04 1.21 1.73 1x3zA1 ILE 296 HG23 -0.01 -0.02 -0.10 -0.04 0.93 0.76 1x3zA1 ILE 296 HD13 0.10 -0.04 -0.07 -0.04 0.88 0.83 1x3zA1 THR 297 H -0.12 0.90 0.09 -0.55 8.28 8.60 1x3zA1 THR 297 HA -0.12 -0.04 0.39 -0.75 4.39 3.86 1x3zA1 THR 297 HB -0.15 0.15 0.14 -0.04 4.32 4.41 1x3zA1 THR 297 HG23 -0.08 -0.03 0.05 -0.04 1.22 1.12 1x3zA1 LYS 298 H -0.33 0.58 -0.22 -0.55 8.42 7.91 1x3zA1 LYS 298 HA -0.63 0.01 0.37 -0.75 4.32 3.32 1x3zA1 LYS 298 HB2 -0.34 0.02 0.12 -0.04 1.87 1.63 1x3zA1 LYS 298 HB3 -0.47 0.04 0.24 -0.04 1.79 1.55 1x3zA1 LYS 298 HG2 -0.25 -0.02 -0.13 -0.04 1.46 1.02 1x3zA1 LYS 298 HG3 -0.21 0.03 0.02 -0.04 1.46 1.26 1x3zA1 LYS 298 HD2 -0.36 -0.10 0.00 -0.04 1.69 1.19 1x3zA1 LYS 298 HD3 -0.09 0.14 -0.10 -0.04 1.68 1.59 1x3zA1 LYS 298 HE2 0.04 0.32 0.10 -0.04 2.99 3.40 1x3zA1 LYS 298 HE3 -0.05 -0.10 0.03 -0.04 2.99 2.83 1x3zA1 ARG 299 H -0.57 0.57 0.11 -0.55 8.46 8.01 1x3zA1 ARG 299 HA -0.27 -0.05 0.41 -0.75 4.34 3.68 1x3zA1 ARG 299 HB2 -0.66 -0.02 0.17 -0.04 1.90 1.35 1x3zA1 ARG 299 HB3 -0.34 0.12 0.16 -0.04 1.80 1.69 1x3zA1 ARG 299 HG2 -0.24 0.00 0.00 -0.04 1.67 1.39 1x3zA1 ARG 299 HG3 -0.28 0.00 0.05 -0.04 1.67 1.39 1x3zA1 ARG 299 HD2 -0.15 0.07 -0.07 -0.04 3.22 3.03 1x3zA1 ARG 299 HD3 -0.13 -0.02 -0.06 -0.04 3.22 2.97 1x3zA1 LEU 300 H -0.21 0.48 -0.65 -0.55 8.37 7.45 1x3zA1 LEU 300 HA -0.08 -0.04 0.35 -0.75 4.35 3.83 1x3zA1 LEU 300 HB2 -0.11 0.18 0.11 -0.04 1.64 1.78 1x3zA1 LEU 300 HB3 -0.08 0.05 -0.10 -0.04 1.64 1.47 1x3zA1 LEU 300 HG -0.04 -0.08 -0.06 -0.04 1.64 1.41 1x3zA1 LEU 300 HD13 -0.01 -0.06 -0.24 -0.04 0.93 0.58 1x3zA1 LEU 300 HD23 -0.02 0.06 0.09 -0.04 0.89 0.98 1x3zA1 ARG 301 H -0.17 0.66 0.00 -0.55 8.46 8.40 1x3zA1 ARG 301 HA -0.04 0.05 0.63 -0.75 4.34 4.24 1x3zA1 ARG 301 HB2 -0.30 0.16 0.17 -0.04 1.90 1.88 1x3zA1 ARG 301 HB3 -0.10 -0.12 0.13 -0.04 1.80 1.67 1x3zA1 ARG 301 HG2 -0.00 -0.16 0.04 -0.04 1.67 1.51 1x3zA1 ARG 301 HG3 -0.05 0.03 -0.06 -0.04 1.67 1.56 1x3zA1 ARG 301 HD2 -0.05 0.47 0.12 -0.04 3.22 3.72 1x3zA1 ARG 301 HD3 -0.28 0.06 -0.05 -0.04 3.22 2.91 1x3zA1 TYR 302 H 0.04 0.36 -0.44 -0.55 8.29 7.70 1x3zA1 TYR 302 HA -0.10 0.07 0.24 -0.75 4.56 4.01 1x3zA1 TYR 302 HB2 -0.15 0.01 0.10 -0.04 3.06 2.99 1x3zA1 TYR 302 HB3 -0.10 0.12 0.10 -0.04 2.98 3.06 1x3zA1 TYR 302 HD2 -0.07 0.02 -0.10 -0.04 7.15 6.96 1x3zA1 TYR 302 HE2 -0.04 -0.06 -0.03 -0.04 6.85 6.68 1x3zA1 SER 303 H 0.05 0.16 -0.46 -0.55 8.46 7.67 1x3zA1 SER 303 HA -0.19 0.19 0.91 -0.75 4.49 4.65 1x3zA1 SER 303 HB2 0.02 -0.06 0.16 -0.04 3.95 4.03 1x3zA1 SER 303 HB3 0.16 -0.01 -0.06 -0.04 3.93 3.97 1x3zA1 LEU 304 H -0.07 0.42 -0.02 -0.55 8.37 8.17 1x3zA1 LEU 304 HA -0.02 0.11 0.97 -0.75 4.35 4.66 1x3zA1 LEU 304 HB2 0.00 0.23 0.08 -0.04 1.64 1.91 1x3zA1 LEU 304 HB3 0.01 -0.13 0.01 -0.04 1.64 1.49 1x3zA1 LEU 304 HG 0.00 -0.06 0.02 -0.04 1.64 1.57 1x3zA1 LEU 304 HD13 0.00 0.08 -0.24 -0.04 0.93 0.73 1x3zA1 LEU 304 HD23 0.02 -0.01 -0.04 -0.04 0.89 0.82 1x3zA1 ASN 305 H -0.01 0.10 0.17 -0.55 8.53 8.24 1x3zA1 ASN 305 HA -0.02 0.16 0.42 -0.75 4.76 4.56 1x3zA1 ASN 305 HB2 -0.01 -0.02 0.18 -0.04 2.88 2.98 1x3zA1 ASN 305 HB3 -0.01 0.11 0.16 -0.04 2.79 3.01 1x3zA1 ASN 305 HD21 -0.00 0.03 0.02 -0.04 7.03 7.04 1x3zA1 ASN 305 HD22 -0.01 0.10 0.07 -0.04 7.74 7.85 1x3zA1 ASP 306 H -0.01 0.15 0.20 -0.55 8.40 8.20 1x3zA1 ASP 306 HA 0.02 0.21 0.34 -0.75 4.63 4.44 1x3zA1 ASP 306 HB2 -0.01 -0.05 0.15 -0.04 2.71 2.76 1x3zA1 ASP 306 HB3 -0.01 0.02 0.04 -0.04 2.70 2.71 1x3zA1 ASP 307 H 0.01 0.07 -0.16 -0.55 8.40 7.77 1x3zA1 ASP 307 HA 0.05 0.15 0.66 -0.75 4.63 4.73 1x3zA1 ASP 307 HB2 0.02 0.03 0.09 -0.04 2.71 2.80 1x3zA1 ASP 307 HB3 -0.02 0.02 0.03 -0.04 2.70 2.70 1x3zA1 GLU 308 H 0.02 0.11 -0.25 -0.55 8.60 7.94 1x3zA1 GLU 308 HA 0.03 0.07 0.57 -0.75 4.29 4.21 1x3zA1 GLU 308 HB2 0.02 0.12 0.10 -0.04 2.09 2.29 1x3zA1 GLU 308 HB3 0.02 0.08 -0.05 -0.04 1.99 2.00 1x3zA1 GLU 308 HG2 0.01 0.04 0.04 -0.04 2.34 2.39 1x3zA1 GLU 308 HG3 0.01 -0.09 0.03 -0.04 2.34 2.25 1x3zA1 ILE 309 H 0.05 0.48 -0.16 -0.55 8.25 8.08 1x3zA1 ILE 309 HA 0.13 0.05 0.25 -0.75 4.18 3.86 1x3zA1 ILE 309 HB 0.08 0.05 0.09 -0.04 1.89 2.07 1x3zA1 ILE 309 HG12 0.16 -0.03 0.03 -0.04 1.49 1.61 1x3zA1 ILE 309 HG13 0.06 0.03 -0.04 -0.04 1.21 1.22 1x3zA1 ILE 309 HG23 0.17 -0.01 -0.19 -0.04 0.93 0.86 1x3zA1 ILE 309 HD13 0.11 0.02 -0.01 -0.04 0.88 0.96 1x3zA1 TYR 310 H 0.14 0.37 -0.19 -0.55 8.29 8.06 1x3zA1 TYR 310 HA -0.14 0.04 0.36 -0.75 4.56 4.07 1x3zA1 TYR 310 HB2 -0.08 0.07 0.13 -0.04 3.06 3.13 1x3zA1 TYR 310 HB3 -0.05 -0.04 0.18 -0.04 2.98 3.03 1x3zA1 TYR 310 HD2 -0.13 0.03 -0.03 -0.04 7.15 6.98 1x3zA1 TYR 310 HE2 -0.21 -0.00 -0.07 -0.04 6.85 6.52 1x3zA1 GLN 311 H 0.18 0.39 -0.08 -0.55 8.47 8.42 1x3zA1 GLN 311 HA -0.02 -0.07 0.34 -0.75 4.36 3.86 1x3zA1 GLN 311 HB2 0.05 -0.09 0.14 -0.04 2.15 2.22 1x3zA1 GLN 311 HB3 0.07 0.40 0.30 -0.04 2.02 2.74 1x3zA1 GLN 311 HG2 -0.00 -0.05 0.04 -0.04 2.40 2.34 1x3zA1 GLN 311 HG3 -0.00 0.09 -0.08 -0.04 2.39 2.36 1x3zA1 GLN 311 HE21 -0.06 -0.02 -0.01 -0.04 6.97 6.84 1x3zA1 GLN 311 HE22 -0.01 0.00 0.01 -0.04 7.69 7.66 1x3zA1 LEU 312 H 0.01 0.59 -0.32 -0.55 8.37 8.10 1x3zA1 LEU 312 HA 0.00 -0.04 0.55 -0.75 4.35 4.12 1x3zA1 LEU 312 HB2 0.09 0.17 0.10 -0.04 1.64 1.96 1x3zA1 LEU 312 HB3 0.10 -0.04 -0.10 -0.04 1.64 1.57 1x3zA1 LEU 312 HG 0.04 0.06 -0.07 -0.04 1.64 1.63 1x3zA1 LEU 312 HD13 0.07 0.01 -0.04 -0.04 0.93 0.93 1x3zA1 LEU 312 HD23 0.01 -0.04 -0.06 -0.04 0.89 0.76 1x3zA1 ALA 313 H -0.05 0.68 0.15 -0.55 8.40 8.63 1x3zA1 ALA 313 HA -0.04 -0.04 0.47 -0.75 4.34 3.99 1x3zA1 ALA 313 HB3 -0.45 0.02 0.13 -0.04 1.41 1.07 1x3zA1 CYS 314 H -0.28 0.51 -0.48 -0.55 8.50 7.70 1x3zA1 CYS 314 HA -0.16 0.03 0.71 -0.75 4.58 4.41 1x3zA1 CYS 314 HB2 -0.21 0.23 0.11 -0.04 2.97 3.06 1x3zA1 CYS 314 HB3 -0.11 -0.04 -0.04 -0.04 2.97 2.74 1x3zA1 ARG 315 H -0.04 0.49 0.12 -0.55 8.46 8.48 1x3zA1 ARG 315 HA 0.07 -0.01 0.42 -0.75 4.34 4.07 1x3zA1 ARG 315 HB2 -0.00 -0.01 0.12 -0.04 1.90 1.96 1x3zA1 ARG 315 HB3 0.03 0.13 0.21 -0.04 1.80 2.13 1x3zA1 ARG 315 HG2 0.30 -0.06 -0.21 -0.04 1.67 1.66 1x3zA1 ARG 315 HG3 0.24 -0.04 -0.06 -0.04 1.67 1.77 1x3zA1 ARG 315 HD2 0.15 0.10 -0.07 -0.04 3.22 3.36 1x3zA1 ARG 315 HD3 0.46 -0.06 -0.20 -0.04 3.22 3.39 1x3zA1 ASP 316 H 0.04 0.67 -0.43 -0.55 8.40 8.13 1x3zA1 ASP 316 HA 0.13 -0.02 0.49 -0.75 4.63 4.47 1x3zA1 ASP 316 HB2 0.02 0.18 0.15 -0.04 2.71 3.02 1x3zA1 ASP 316 HB3 0.06 -0.07 -0.03 -0.04 2.70 2.62 1x3zA1 GLU 317 H -0.01 0.52 0.02 -0.55 8.60 8.58 1x3zA1 GLU 317 HA 0.02 -0.07 0.39 -0.75 4.29 3.87 1x3zA1 GLU 317 HB2 -0.00 0.14 0.22 -0.04 2.09 2.40 1x3zA1 GLU 317 HB3 0.02 -0.05 0.02 -0.04 1.99 1.93 1x3zA1 GLU 317 HG2 -0.01 -0.06 0.06 -0.04 2.34 2.30 1x3zA1 GLU 317 HG3 -0.02 0.06 0.08 -0.04 2.34 2.42 1x3zA1 GLN 318 H 0.03 0.67 -0.24 -0.55 8.47 8.38 1x3zA1 GLN 318 HA 0.02 0.01 0.51 -0.75 4.36 4.15 1x3zA1 GLN 318 HB2 0.08 0.15 0.11 -0.04 2.15 2.45 1x3zA1 GLN 318 HB3 0.05 0.01 -0.01 -0.04 2.02 2.02 1x3zA1 GLN 318 HG2 0.02 0.07 -0.15 -0.04 2.40 2.31 1x3zA1 GLN 318 HG3 0.04 -0.00 -0.04 -0.04 2.39 2.34 1x3zA1 GLN 318 HE21 0.01 -0.02 -0.06 -0.04 6.97 6.86 1x3zA1 GLN 318 HE22 0.01 -0.00 -0.12 -0.04 7.69 7.54 1x3zA1 GLU 319 H 0.10 0.52 -0.21 -0.55 8.60 8.46 1x3zA1 GLU 319 HA 0.07 0.02 0.36 -0.75 4.29 3.99 1x3zA1 GLU 319 HB2 0.19 0.21 0.22 -0.04 2.09 2.68 1x3zA1 GLU 319 HB3 0.09 -0.02 0.08 -0.04 1.99 2.10 1x3zA1 GLU 319 HG2 0.09 -0.05 -0.02 -0.04 2.34 2.32 1x3zA1 GLU 319 HG3 0.30 -0.05 0.01 -0.04 2.34 2.57 1x3zA1 GLN 320 H 0.05 0.60 0.05 -0.55 8.47 8.62 1x3zA1 GLN 320 HA 0.03 -0.04 0.40 -0.75 4.36 3.99 1x3zA1 GLN 320 HB2 0.03 0.08 0.11 -0.04 2.15 2.32 1x3zA1 GLN 320 HB3 0.02 0.08 -0.01 -0.04 2.02 2.07 1x3zA1 GLN 320 HG2 0.03 0.01 0.00 -0.04 2.40 2.40 1x3zA1 GLN 320 HG3 0.03 -0.05 0.04 -0.04 2.39 2.37 1x3zA1 GLN 320 HE21 0.04 -0.03 0.02 -0.04 6.97 6.95 1x3zA1 GLN 320 HE22 0.04 -0.01 0.02 -0.04 7.69 7.69 1x3zA1 ILE 321 H 0.02 0.55 -0.41 -0.55 8.25 7.86 1x3zA1 ILE 321 HA 0.01 -0.05 0.39 -0.75 4.18 3.78 1x3zA1 ILE 321 HB 0.01 0.22 0.16 -0.04 1.89 2.23 1x3zA1 ILE 321 HG12 -0.00 0.00 0.01 -0.04 1.49 1.46 1x3zA1 ILE 321 HG13 -0.00 -0.05 0.03 -0.04 1.21 1.15 1x3zA1 ILE 321 HG23 -0.00 -0.02 -0.14 -0.04 0.93 0.73 1x3zA1 ILE 321 HD13 0.01 0.01 -0.06 -0.04 0.88 0.79 1x3zA1 GLU 322 H 0.01 0.41 -0.20 -0.55 8.60 8.28 1x3zA1 GLU 322 HA -0.01 0.01 0.51 -0.75 4.29 4.05 1x3zA1 GLU 322 HB2 0.00 0.08 0.11 -0.04 2.09 2.24 1x3zA1 GLU 322 HB3 0.01 0.03 0.15 -0.04 1.99 2.14 1x3zA1 GLU 322 HG2 -0.03 -0.04 -0.02 -0.04 2.34 2.21 1x3zA1 GLU 322 HG3 -0.03 0.00 0.01 -0.04 2.34 2.29 1x3zA1 LEU 323 H 0.01 0.66 -0.07 -0.55 8.37 8.42 1x3zA1 LEU 323 HA -0.02 0.08 0.40 -0.75 4.35 4.05 1x3zA1 LEU 323 HB2 0.01 0.05 0.15 -0.04 1.64 1.80 1x3zA1 LEU 323 HB3 0.00 -0.10 -0.07 -0.04 1.64 1.43 1x3zA1 LEU 323 HG 0.01 0.09 -0.18 -0.04 1.64 1.52 1x3zA1 LEU 323 HD13 0.01 -0.07 -0.06 -0.04 0.93 0.77 1x3zA1 LEU 323 HD23 -0.03 -0.02 -0.19 -0.04 0.89 0.61 1x3zA1 ILE 324 H 0.01 0.61 0.10 -0.55 8.25 8.41 1x3zA1 ILE 324 HA 0.00 0.05 0.37 -0.75 4.18 3.85 1x3zA1 ILE 324 HB 0.01 -0.05 0.08 -0.04 1.89 1.89 1x3zA1 ILE 324 HG12 0.00 -0.02 -0.02 -0.04 1.49 1.42 1x3zA1 ILE 324 HG13 0.00 0.14 -0.57 -0.04 1.21 0.74 1x3zA1 ILE 324 HG23 0.01 0.07 0.08 -0.04 0.93 1.06 1x3zA1 ILE 324 HD13 0.01 -0.02 -0.05 -0.04 0.88 0.77 1x3zA1 ARG 325 H -0.00 0.34 -0.13 -0.55 8.46 8.12 1x3zA1 ARG 325 HA -0.01 -0.00 0.40 -0.75 4.34 3.98 1x3zA1 ARG 325 HB2 -0.01 -0.08 0.13 -0.04 1.90 1.90 1x3zA1 ARG 325 HB3 -0.01 0.14 0.06 -0.04 1.80 1.95 1x3zA1 ARG 325 HG2 -0.01 -0.04 -0.04 -0.04 1.67 1.54 1x3zA1 ARG 325 HG3 -0.01 0.02 0.09 -0.04 1.67 1.72 1x3zA1 ARG 325 HD2 -0.01 -0.04 0.00 -0.04 3.22 3.13 1x3zA1 ARG 325 HD3 -0.01 -0.03 0.02 -0.04 3.22 3.16 1x3zA1 GLY 326 H -0.01 0.04 -1.39 -0.55 8.43 6.52 1x3zA1 GLY 326 HA2 -0.03 0.13 0.34 -0.51 4.01 3.94 1x3zA1 GLY 326 HA3 -0.02 -0.02 0.30 -0.51 4.01 3.75 1x3zA1 LYS 327 H -0.02 0.14 -0.22 -0.55 8.42 7.76 1x3zA1 LYS 327 HA -0.02 0.13 0.31 -0.75 4.32 3.98 1x3zA1 LYS 327 HB2 -0.02 -0.03 0.04 -0.04 1.87 1.81 1x3zA1 LYS 327 HB3 -0.02 0.00 0.02 -0.04 1.79 1.75 1x3zA1 LYS 327 HG2 -0.02 0.06 0.04 -0.04 1.46 1.50 1x3zA1 LYS 327 HG3 -0.03 -0.01 0.01 -0.04 1.46 1.38 1x3zA1 LYS 327 HD2 -0.02 -0.01 -0.01 -0.04 1.69 1.61 1x3zA1 LYS 327 HD3 -0.03 -0.01 -0.00 -0.04 1.68 1.59 1x3zA1 LYS 327 HE2 -0.04 -0.01 -0.02 -0.04 2.99 2.89 1x3zA1 LYS 327 HE3 -0.03 0.00 -0.00 -0.04 2.99 2.92