============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 37 rings ring int. center anis. iso. TYR 3 0.840 1.132 91.709 37.536 -99.200 -91.000 HIS 4 0.900 -3.242 86.249 39.669 -99.200 -91.000 PHE 17 1.000 0.245 73.090 59.978 -99.200 -91.000 TRP 19 1.040 5.440 73.519 64.230 -99.200 -91.000 TRP6 19 1.020 5.353 75.179 62.557 -99.200 -91.000 TYR 22 0.840 5.569 72.751 58.439 -99.200 -91.000 HIS 23 0.900 6.713 63.879 61.103 -99.200 -91.000 TRP 26 1.040 5.069 66.517 54.342 -99.200 -91.000 TRP6 26 1.020 2.733 66.338 54.572 -99.200 -91.000 TRP 27 1.040 6.595 61.964 47.498 -99.200 -91.000 TRP6 27 1.020 8.722 61.648 46.481 -99.200 -91.000 TYR 32 0.840 -1.188 79.587 40.957 -99.200 -91.000 TYR 39 0.840 6.880 75.858 34.902 -99.200 -91.000 TRP 44 1.040 12.610 65.503 47.563 -99.200 -91.000 TRP6 44 1.020 13.676 65.157 45.479 -99.200 -91.000 TYR 47 0.840 8.028 70.561 55.615 -99.200 -91.000 TYR 59 0.840 16.608 68.022 48.816 -99.200 -91.000 HIS 63 0.900 13.894 73.366 31.648 -99.200 -91.000 TYR 67 0.840 17.802 74.743 39.216 -99.200 -91.000 PHE 68 1.000 20.181 70.008 46.346 -99.200 -91.000 TYR 74 0.840 9.983 82.324 62.178 -99.200 -91.000 TYR 85 0.840 6.405 86.097 60.258 -99.200 -91.000 HIS 86 0.900 10.901 80.141 53.164 -99.200 -91.000 TYR 93 0.840 17.700 90.300 49.709 -99.200 -91.000 PHE 99 1.000 4.344 78.935 54.748 -99.200 -91.000 TYR 109 0.840 -5.344 67.738 51.944 -99.200 -91.000 TYR 113 0.840 -2.524 82.660 47.958 -99.200 -91.000 TYR 117 0.840 -0.089 93.833 48.227 -99.200 -91.000 HIS 124 0.900 -2.460 89.710 43.421 -99.200 -91.000 TRP 125 1.040 4.934 89.284 40.873 -99.200 -91.000 TRP6 125 1.020 5.216 88.182 38.797 -99.200 -91.000 HIS 127 0.900 4.305 78.976 43.537 -99.200 -91.000 TRP 129 1.040 3.211 75.018 49.029 -99.200 -91.000 TRP6 129 1.020 3.386 77.346 49.369 -99.200 -91.000 TYR 148 0.840 -9.119 75.098 49.584 -99.200 -91.000 TYR 162 0.840 -2.654 68.903 38.432 -99.200 -91.000 PHE 165 1.000 6.637 63.656 42.124 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n0sA1 ASP 1 HA 0.49 0.17 0.37 -0.75 4.63 4.91 1n0sA1 ASP 1 HB2 0.41 -0.10 -0.16 -0.04 2.71 2.82 1n0sA1 ASP 1 HB3 0.12 -0.07 -0.17 -0.04 2.70 2.54 1n0sA1 VAL 2 H 0.41 0.51 0.35 -0.55 8.24 8.95 1n0sA1 VAL 2 HA 0.16 0.08 0.87 -0.75 4.13 4.49 1n0sA1 VAL 2 HB -0.02 -0.04 0.12 -0.04 2.12 2.13 1n0sA1 VAL 2 HG13 -0.37 0.01 -0.02 -0.04 0.97 0.55 1n0sA1 VAL 2 HG23 -0.13 0.02 -0.14 -0.04 0.95 0.66 1n0sA1 TYR 3 H -0.35 0.10 0.17 -0.55 8.29 7.65 1n0sA1 TYR 3 HA -1.12 0.35 0.86 -0.75 4.56 3.88 1n0sA1 TYR 3 HB2 -2.50 -0.03 0.04 -0.04 3.06 0.53 1n0sA1 TYR 3 HB3 -0.74 -0.04 0.12 -0.04 2.98 2.28 1n0sA1 TYR 3 HD2 -0.90 -0.02 -0.22 -0.04 7.15 5.97 1n0sA1 TYR 3 HE2 -0.16 -0.07 -0.17 -0.04 6.85 6.41 1n0sA1 HIS 4 H -1.40 0.54 0.43 -0.55 8.41 7.44 1n0sA1 HIS 4 HA -0.39 0.14 0.82 -0.75 4.63 4.45 1n0sA1 HIS 4 HB2 -0.85 0.03 -0.08 -0.04 3.26 2.32 1n0sA1 HIS 4 HB3 -0.27 -0.02 0.12 -0.04 3.20 2.99 1n0sA1 HIS 4 HD2 -0.44 0.04 -0.11 -0.04 6.97 6.41 1n0sA1 HIS 4 HE1 -0.05 -0.06 -0.04 -0.04 7.75 7.57 1n0sA1 ASP 5 H -0.12 0.10 0.17 -0.55 8.40 8.00 1n0sA1 ASP 5 HA -0.20 0.08 0.75 -0.75 4.63 4.52 1n0sA1 ASP 5 HB2 -0.01 -0.02 0.11 -0.04 2.71 2.75 1n0sA1 ASP 5 HB3 0.02 0.04 0.15 -0.04 2.70 2.87 1n0sA1 GLY 6 H 0.02 0.63 0.37 -0.55 8.43 8.90 1n0sA1 GLY 6 HA2 0.07 -0.03 0.27 -0.51 4.01 3.80 1n0sA1 GLY 6 HA3 0.06 0.16 0.61 -0.51 4.01 4.33 1n0sA1 ALA 7 H 0.06 0.07 0.07 -0.55 8.40 8.05 1n0sA1 ALA 7 HA 0.29 0.06 0.40 -0.75 4.34 4.33 1n0sA1 ALA 7 HB3 0.14 -0.00 0.02 -0.04 1.41 1.52 1n0sA1 CYS 8 H -0.51 0.03 0.01 -0.55 8.50 7.48 1n0sA1 CYS 8 HA -1.05 0.10 0.32 -0.75 4.58 3.20 1n0sA1 CYS 8 HB2 -0.20 -0.07 -0.02 -0.04 2.97 2.64 1n0sA1 CYS 8 HB3 -0.18 0.13 -0.10 -0.04 2.97 2.78 1n0sA1 PRO 9 HA -0.10 0.06 0.52 -0.51 4.44 4.41 1n0sA1 PRO 9 HB2 -0.13 0.13 -0.06 -0.04 2.28 2.18 1n0sA1 PRO 9 HB3 -0.12 0.04 0.05 -0.04 2.02 1.95 1n0sA1 PRO 9 HG2 -0.08 -0.02 -0.09 -0.04 2.03 1.79 1n0sA1 PRO 9 HG3 -0.09 0.08 -0.01 -0.04 2.03 1.96 1n0sA1 PRO 9 HD2 -0.16 0.01 0.09 -0.04 3.68 3.58 1n0sA1 PRO 9 HD3 -0.30 0.19 0.08 -0.04 3.65 3.58 1n0sA1 GLU 10 H -0.06 0.08 0.11 -0.55 8.60 8.19 1n0sA1 GLU 10 HA -0.03 0.10 0.59 -0.75 4.29 4.20 1n0sA1 GLU 10 HB2 -0.03 0.01 0.05 -0.04 2.09 2.08 1n0sA1 GLU 10 HB3 -0.03 0.00 0.08 -0.04 1.99 2.01 1n0sA1 GLU 10 HG2 -0.05 -0.03 0.07 -0.04 2.34 2.29 1n0sA1 GLU 10 HG3 -0.05 0.01 -0.27 -0.04 2.34 1.99 1n0sA1 VAL 11 H -0.04 0.27 0.15 -0.55 8.24 8.08 1n0sA1 VAL 11 HA -0.10 0.08 0.69 -0.75 4.13 4.05 1n0sA1 VAL 11 HB -0.04 0.06 -0.26 -0.04 2.12 1.84 1n0sA1 VAL 11 HG13 -0.02 -0.01 -0.29 -0.04 0.97 0.61 1n0sA1 VAL 11 HG23 -0.31 0.02 -0.24 -0.04 0.95 0.38 1n0sA1 LYS 12 H -0.05 0.20 0.05 -0.55 8.42 8.06 1n0sA1 LYS 12 HA -0.04 0.18 0.89 -0.75 4.32 4.60 1n0sA1 LYS 12 HB2 -0.03 -0.01 -0.03 -0.04 1.87 1.75 1n0sA1 LYS 12 HB3 -0.02 -0.05 0.13 -0.04 1.79 1.81 1n0sA1 LYS 12 HG2 -0.02 0.22 -0.21 -0.04 1.46 1.41 1n0sA1 LYS 12 HG3 -0.02 -0.03 -0.01 -0.04 1.46 1.36 1n0sA1 LYS 12 HD2 -0.01 -0.03 0.00 -0.04 1.69 1.62 1n0sA1 LYS 12 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.62 1n0sA1 LYS 12 HE2 0.00 -0.04 -0.01 -0.04 2.99 2.90 1n0sA1 LYS 12 HE3 -0.01 0.02 -0.02 -0.04 2.99 2.94 1n0sA1 PRO 13 HA -0.10 0.17 0.49 -0.51 4.44 4.49 1n0sA1 PRO 13 HB2 -0.11 -0.06 -0.12 -0.04 2.28 1.94 1n0sA1 PRO 13 HB3 -0.12 0.06 -0.07 -0.04 2.02 1.84 1n0sA1 PRO 13 HG2 -0.06 0.01 -0.05 -0.04 2.03 1.89 1n0sA1 PRO 13 HG3 -0.08 -0.00 -0.06 -0.04 2.03 1.84 1n0sA1 PRO 13 HD2 -0.05 0.11 0.23 -0.04 3.68 3.93 1n0sA1 PRO 13 HD3 -0.06 0.15 -0.07 -0.04 3.65 3.63 1n0sA1 VAL 14 H -0.12 0.37 0.28 -0.55 8.24 8.22 1n0sA1 VAL 14 HA -0.04 0.13 0.39 -0.75 4.13 3.85 1n0sA1 VAL 14 HB -0.01 -0.13 0.05 -0.04 2.12 1.99 1n0sA1 VAL 14 HG13 -0.10 0.04 -0.17 -0.04 0.97 0.70 1n0sA1 VAL 14 HG23 -0.05 0.01 -0.11 -0.04 0.95 0.75 1n0sA1 ASP 15 H -0.00 0.10 0.17 -0.55 8.40 8.12 1n0sA1 ASP 15 HA 0.00 0.26 1.13 -0.75 4.63 5.27 1n0sA1 ASP 15 HB2 -0.00 -0.03 0.15 -0.04 2.71 2.80 1n0sA1 ASP 15 HB3 -0.01 0.07 -0.03 -0.04 2.70 2.69 1n0sA1 ASN 16 H 0.04 0.01 -0.06 -0.55 8.53 7.97 1n0sA1 ASN 16 HA 0.04 0.23 0.85 -0.75 4.76 5.12 1n0sA1 ASN 16 HB2 0.02 -0.07 0.06 -0.04 2.88 2.85 1n0sA1 ASN 16 HB3 0.02 -0.01 0.17 -0.04 2.79 2.93 1n0sA1 ASN 16 HD21 0.01 -0.03 0.02 -0.04 7.03 6.99 1n0sA1 ASN 16 HD22 0.02 -0.00 0.07 -0.04 7.74 7.78 1n0sA1 PHE 17 H 0.17 0.64 -0.12 -0.55 8.34 8.48 1n0sA1 PHE 17 HA -0.06 -0.03 0.41 -0.75 4.62 4.19 1n0sA1 PHE 17 HB2 -0.06 -0.05 -0.14 -0.04 3.15 2.86 1n0sA1 PHE 17 HB3 0.00 0.18 -0.17 -0.04 3.06 3.03 1n0sA1 PHE 17 HD2 0.01 0.08 -0.15 -0.04 7.28 7.17 1n0sA1 PHE 17 HE2 -0.46 -0.01 -0.16 -0.04 7.38 6.71 1n0sA1 PHE 17 HZ -1.18 0.03 -0.19 -0.04 7.32 5.94 1n0sA1 ASP 18 H -0.63 0.13 0.07 -0.55 8.40 7.41 1n0sA1 ASP 18 HA -0.13 0.16 0.80 -0.75 4.63 4.71 1n0sA1 ASP 18 HB2 -0.10 0.12 -0.04 -0.04 2.71 2.65 1n0sA1 ASP 18 HB3 -0.20 0.01 0.19 -0.04 2.70 2.66 1n0sA1 TRP 19 H 0.06 0.25 0.03 -0.55 7.97 7.76 1n0sA1 TRP 19 HA -0.33 0.10 0.23 -0.75 4.62 3.87 1n0sA1 TRP 19 HB2 -0.01 0.07 0.03 -0.04 3.23 3.29 1n0sA1 TRP 19 HB3 -0.01 -0.02 0.02 -0.04 3.23 3.18 1n0sA1 TRP 19 HD1 0.08 -0.02 -0.14 -0.04 7.22 7.10 1n0sA1 TRP 19 HE1 0.16 0.11 -0.10 -0.04 10.20 10.33 1n0sA1 TRP 19 HE3 0.29 0.05 -0.08 -0.04 7.59 7.80 1n0sA1 TRP 19 HZ2 0.29 0.08 -0.02 -0.04 7.44 7.75 1n0sA1 TRP 19 HZ3 0.05 -0.02 -0.18 -0.04 7.13 6.93 1n0sA1 TRP 19 HH2 0.34 -0.06 -0.37 -0.04 7.19 7.05 1n0sA1 SER 20 H 0.02 0.02 -0.37 -0.55 8.46 7.59 1n0sA1 SER 20 HA 0.10 0.16 0.31 -0.75 4.49 4.30 1n0sA1 SER 20 HB2 0.03 0.04 0.05 -0.04 3.95 4.04 1n0sA1 SER 20 HB3 0.07 -0.02 0.03 -0.04 3.93 3.97 1n0sA1 GLN 21 H -0.10 0.26 -0.41 -0.55 8.47 7.68 1n0sA1 GLN 21 HA 0.28 0.10 0.32 -0.75 4.36 4.30 1n0sA1 GLN 21 HB2 -0.12 0.10 0.09 -0.04 2.15 2.19 1n0sA1 GLN 21 HB3 0.13 0.01 0.09 -0.04 2.02 2.20 1n0sA1 GLN 21 HG2 -0.01 -0.16 0.01 -0.04 2.40 2.21 1n0sA1 GLN 21 HG3 0.03 0.23 0.15 -0.04 2.39 2.76 1n0sA1 GLN 21 HE21 0.09 0.02 -0.11 -0.04 6.97 6.93 1n0sA1 GLN 21 HE22 0.05 -0.13 -0.21 -0.04 7.69 7.35 1n0sA1 TYR 22 H -0.08 0.32 -0.71 -0.55 8.29 7.27 1n0sA1 TYR 22 HA -0.40 0.04 0.45 -0.75 4.56 3.90 1n0sA1 TYR 22 HB2 -0.70 -0.07 -0.02 -0.04 3.06 2.22 1n0sA1 TYR 22 HB3 -0.88 0.12 0.11 -0.04 2.98 2.29 1n0sA1 TYR 22 HD2 -1.59 0.04 -0.10 -0.04 7.15 5.45 1n0sA1 TYR 22 HE2 -0.47 -0.02 -0.18 -0.04 6.85 6.15 1n0sA1 HIS 23 H 0.15 0.52 -0.12 -0.55 8.41 8.42 1n0sA1 HIS 23 HA 0.13 0.15 0.62 -0.75 4.63 4.78 1n0sA1 HIS 23 HB2 0.08 -0.06 0.12 -0.04 3.26 3.36 1n0sA1 HIS 23 HB3 0.04 0.09 -0.26 -0.04 3.20 3.03 1n0sA1 HIS 23 HD2 0.04 -0.06 -0.13 -0.04 6.97 6.78 1n0sA1 HIS 23 HE1 0.04 -0.06 -0.03 -0.04 7.75 7.66 1n0sA1 GLY 24 H 0.24 0.33 0.26 -0.55 8.43 8.71 1n0sA1 GLY 24 HA2 0.09 0.02 0.40 -0.51 4.01 4.01 1n0sA1 GLY 24 HA3 -0.01 0.05 0.46 -0.51 4.01 3.99 1n0sA1 LYS 25 H -0.13 0.12 0.24 -0.55 8.42 8.09 1n0sA1 LYS 25 HA 0.03 0.34 0.91 -0.75 4.32 4.84 1n0sA1 LYS 25 HB2 -0.16 -0.06 0.05 -0.04 1.87 1.65 1n0sA1 LYS 25 HB3 -0.32 -0.02 0.15 -0.04 1.79 1.56 1n0sA1 LYS 25 HG2 -0.97 -0.02 -0.21 -0.04 1.46 0.22 1n0sA1 LYS 25 HG3 -0.23 0.11 -0.03 -0.04 1.46 1.27 1n0sA1 LYS 25 HD2 -0.46 -0.01 -0.09 -0.04 1.69 1.10 1n0sA1 LYS 25 HD3 -0.44 -0.03 -0.03 -0.04 1.68 1.13 1n0sA1 LYS 25 HE2 -1.38 -0.01 -0.09 -0.04 2.99 1.48 1n0sA1 LYS 25 HE3 -2.09 0.01 -0.13 -0.04 2.99 0.73 1n0sA1 TRP 26 H 0.14 0.74 0.41 -0.55 7.97 8.71 1n0sA1 TRP 26 HA -0.07 0.24 0.89 -0.75 4.62 4.93 1n0sA1 TRP 26 HB2 0.13 -0.04 -0.02 -0.04 3.23 3.27 1n0sA1 TRP 26 HB3 0.17 -0.10 -0.15 -0.04 3.23 3.11 1n0sA1 TRP 26 HD1 0.24 0.09 -0.51 -0.04 7.22 6.99 1n0sA1 TRP 26 HE1 -0.01 0.25 -0.08 -0.04 10.20 10.32 1n0sA1 TRP 26 HE3 0.18 -0.07 -0.54 -0.04 7.59 7.11 1n0sA1 TRP 26 HZ2 -0.04 0.25 -0.09 -0.04 7.44 7.52 1n0sA1 TRP 26 HZ3 0.10 -0.18 -0.66 -0.04 7.13 6.35 1n0sA1 TRP 26 HH2 0.00 -0.20 -0.44 -0.04 7.19 6.52 1n0sA1 TRP 27 H 0.34 0.80 0.30 -0.55 7.97 8.86 1n0sA1 TRP 27 HA 0.28 0.10 0.79 -0.75 4.62 5.04 1n0sA1 TRP 27 HB2 0.07 0.08 0.03 -0.04 3.23 3.37 1n0sA1 TRP 27 HB3 -0.11 0.05 -0.07 -0.04 3.23 3.07 1n0sA1 TRP 27 HD1 -0.10 0.08 -0.62 -0.04 7.22 6.54 1n0sA1 TRP 27 HE1 -0.20 0.04 -0.06 -0.04 10.20 9.94 1n0sA1 TRP 27 HE3 -0.25 0.11 -0.06 -0.04 7.59 7.35 1n0sA1 TRP 27 HZ2 -0.30 -0.02 -0.04 -0.04 7.44 7.04 1n0sA1 TRP 27 HZ3 -0.53 -0.00 -0.11 -0.04 7.13 6.44 1n0sA1 TRP 27 HH2 -0.54 -0.01 -0.06 -0.04 7.19 6.54 1n0sA1 GLU 28 H 0.62 0.55 0.30 -0.55 8.60 9.52 1n0sA1 GLU 28 HA 0.37 0.17 0.77 -0.75 4.29 4.84 1n0sA1 GLU 28 HB2 0.23 -0.05 -0.10 -0.04 2.09 2.13 1n0sA1 GLU 28 HB3 0.30 -0.02 0.03 -0.04 1.99 2.26 1n0sA1 GLU 28 HG2 0.20 0.01 -0.21 -0.04 2.34 2.30 1n0sA1 GLU 28 HG3 0.25 -0.01 -0.02 -0.04 2.34 2.52 1n0sA1 VAL 29 H 0.36 0.44 0.34 -0.55 8.24 8.82 1n0sA1 VAL 29 HA 0.39 0.11 0.63 -0.75 4.13 4.50 1n0sA1 VAL 29 HB 0.28 -0.03 0.13 -0.04 2.12 2.47 1n0sA1 VAL 29 HG13 0.38 0.03 -0.09 -0.04 0.97 1.25 1n0sA1 VAL 29 HG23 0.24 0.01 -0.09 -0.04 0.95 1.07 1n0sA1 ALA 30 H 0.16 0.31 0.16 -0.55 8.40 8.49 1n0sA1 ALA 30 HA -0.13 0.35 0.85 -0.75 4.34 4.65 1n0sA1 ALA 30 HB3 -0.21 -0.01 -0.11 -0.04 1.41 1.03 1n0sA1 LYS 31 H -0.10 0.57 0.34 -0.55 8.42 8.67 1n0sA1 LYS 31 HA -0.04 0.09 0.56 -0.75 4.32 4.18 1n0sA1 LYS 31 HB2 0.06 0.16 0.18 -0.04 1.87 2.24 1n0sA1 LYS 31 HB3 0.12 -0.08 0.15 -0.04 1.79 1.93 1n0sA1 LYS 31 HG2 0.07 -0.10 -0.25 -0.04 1.46 1.14 1n0sA1 LYS 31 HG3 0.03 0.01 -0.14 -0.04 1.46 1.32 1n0sA1 LYS 31 HD2 0.13 0.21 -0.05 -0.04 1.69 1.94 1n0sA1 LYS 31 HD3 0.10 -0.10 -0.09 -0.04 1.68 1.55 1n0sA1 LYS 31 HE2 0.10 -0.00 -0.06 -0.04 2.99 2.98 1n0sA1 LYS 31 HE3 0.08 -0.09 -0.04 -0.04 2.99 2.91 1n0sA1 TYR 32 H -0.24 0.27 0.30 -0.55 8.29 8.07 1n0sA1 TYR 32 HA -0.07 0.16 0.77 -0.75 4.56 4.67 1n0sA1 TYR 32 HB2 -0.00 -0.11 0.23 -0.04 3.06 3.14 1n0sA1 TYR 32 HB3 0.10 0.28 0.05 -0.04 2.98 3.37 1n0sA1 TYR 32 HD2 0.07 0.13 -0.08 -0.04 7.15 7.22 1n0sA1 TYR 32 HE2 0.13 0.03 -0.11 -0.04 6.85 6.86 1n0sA1 PRO 33 HA -0.82 0.06 0.55 -0.51 4.44 3.72 1n0sA1 PRO 33 HB2 -0.31 0.03 0.02 -0.04 2.28 1.98 1n0sA1 PRO 33 HB3 -0.65 -0.02 0.08 -0.04 2.02 1.39 1n0sA1 PRO 33 HG2 -0.12 -0.02 0.00 -0.04 2.03 1.85 1n0sA1 PRO 33 HG3 -0.12 0.02 0.08 -0.04 2.03 1.96 1n0sA1 PRO 33 HD2 -0.18 -0.03 0.24 -0.04 3.68 3.67 1n0sA1 PRO 33 HD3 -0.10 0.52 0.32 -0.04 3.65 4.35 1n0sA1 SER 34 H -0.36 0.07 0.08 -0.55 8.46 7.70 1n0sA1 SER 34 HA 0.03 0.53 0.90 -0.75 4.49 5.19 1n0sA1 SER 34 HB2 0.06 -0.04 -0.08 -0.04 3.95 3.84 1n0sA1 SER 34 HB3 -0.03 -0.02 0.05 -0.04 3.93 3.90 1n0sA1 PRO 35 HA 0.10 0.01 0.53 -0.51 4.44 4.57 1n0sA1 PRO 35 HB2 -0.03 0.01 -0.01 -0.04 2.28 2.21 1n0sA1 PRO 35 HB3 0.08 -0.02 0.12 -0.04 2.02 2.16 1n0sA1 PRO 35 HG2 -0.27 -0.00 0.05 -0.04 2.03 1.76 1n0sA1 PRO 35 HG3 0.03 0.05 0.06 -0.04 2.03 2.13 1n0sA1 PRO 35 HD2 -0.07 0.07 0.18 -0.04 3.68 3.82 1n0sA1 PRO 35 HD3 0.05 0.54 0.27 -0.04 3.65 4.47 1n0sA1 ASN 36 H 0.06 0.13 0.18 -0.55 8.53 8.36 1n0sA1 ASN 36 HA 0.03 0.00 0.35 -0.75 4.76 4.39 1n0sA1 ASN 36 HB2 0.01 0.18 0.01 -0.04 2.88 3.03 1n0sA1 ASN 36 HB3 0.01 -0.01 0.15 -0.04 2.79 2.90 1n0sA1 ASN 36 HD21 0.00 0.00 -0.01 -0.04 7.03 6.99 1n0sA1 ASN 36 HD22 0.01 0.01 0.06 -0.04 7.74 7.78 1n0sA1 GLY 37 H 0.12 0.09 -0.29 -0.55 8.43 7.80 1n0sA1 GLY 37 HA2 0.09 0.04 0.26 -0.51 4.01 3.89 1n0sA1 GLY 37 HA3 0.02 0.00 0.30 -0.51 4.01 3.82 1n0sA1 LYS 38 H 0.10 0.38 -0.59 -0.55 8.42 7.75 1n0sA1 LYS 38 HA -0.06 0.14 0.64 -0.75 4.32 4.28 1n0sA1 LYS 38 HB2 -0.02 0.04 -0.05 -0.04 1.87 1.80 1n0sA1 LYS 38 HB3 -0.02 0.09 0.07 -0.04 1.79 1.90 1n0sA1 LYS 38 HG2 -0.14 -0.03 0.02 -0.04 1.46 1.27 1n0sA1 LYS 38 HG3 -0.25 -0.01 -0.07 -0.04 1.46 1.09 1n0sA1 LYS 38 HD2 -0.13 0.01 -0.05 -0.04 1.69 1.47 1n0sA1 LYS 38 HD3 -0.04 -0.00 -0.03 -0.04 1.68 1.57 1n0sA1 LYS 38 HE2 -0.12 -0.01 -0.05 -0.04 2.99 2.77 1n0sA1 LYS 38 HE3 0.00 -0.03 -0.03 -0.04 2.99 2.89 1n0sA1 TYR 39 H -0.36 0.61 -0.01 -0.55 8.29 7.98 1n0sA1 TYR 39 HA -0.16 0.05 0.35 -0.75 4.56 4.04 1n0sA1 TYR 39 HB2 -0.04 0.07 0.06 -0.04 3.06 3.10 1n0sA1 TYR 39 HB3 -0.06 0.13 -0.14 -0.04 2.98 2.88 1n0sA1 TYR 39 HD2 -0.02 0.05 -0.32 -0.04 7.15 6.82 1n0sA1 TYR 39 HE2 0.02 0.01 -0.04 -0.04 6.85 6.80 1n0sA1 GLY 40 H -0.23 -0.03 0.09 -0.55 8.43 7.71 1n0sA1 GLY 40 HA2 -0.09 0.20 0.40 -0.51 4.01 4.01 1n0sA1 GLY 40 HA3 -0.00 0.06 0.29 -0.51 4.01 3.85 1n0sA1 LYS 41 H -0.05 0.20 0.17 -0.55 8.42 8.19 1n0sA1 LYS 41 HA -0.05 0.38 0.74 -0.75 4.32 4.63 1n0sA1 LYS 41 HB2 -0.06 -0.05 0.21 -0.04 1.87 1.93 1n0sA1 LYS 41 HB3 -0.12 -0.30 0.42 -0.04 1.79 1.75 1n0sA1 LYS 41 HG2 0.02 0.21 0.01 -0.04 1.46 1.66 1n0sA1 LYS 41 HG3 0.00 -0.05 -0.30 -0.04 1.46 1.08 1n0sA1 LYS 41 HD2 -0.01 -0.05 0.04 -0.04 1.69 1.64 1n0sA1 LYS 41 HD3 -0.01 -0.12 0.13 -0.04 1.68 1.64 1n0sA1 LYS 41 HE2 0.07 0.07 -0.00 -0.04 2.99 3.09 1n0sA1 LYS 41 HE3 0.04 -0.03 0.02 -0.04 2.99 2.98 1n0sA1 CYS 42 H 0.02 0.21 -0.13 -0.55 8.50 8.05 1n0sA1 CYS 42 HA -0.05 0.12 0.75 -0.75 4.58 4.64 1n0sA1 CYS 42 HB2 0.09 -0.07 -0.44 -0.04 2.97 2.50 1n0sA1 CYS 42 HB3 0.17 0.05 0.14 -0.04 2.97 3.29 1n0sA1 GLY 43 H 0.65 0.33 0.15 -0.55 8.43 9.01 1n0sA1 GLY 43 HA2 0.19 0.22 0.93 -0.51 4.01 4.84 1n0sA1 GLY 43 HA3 0.17 0.04 0.32 -0.51 4.01 4.03 1n0sA1 TRP 44 H -0.20 0.64 0.44 -0.55 7.97 8.30 1n0sA1 TRP 44 HA 0.15 -0.00 0.99 -0.75 4.62 5.01 1n0sA1 TRP 44 HB2 -0.42 0.13 0.07 -0.04 3.23 2.97 1n0sA1 TRP 44 HB3 0.08 0.01 -0.28 -0.04 3.23 3.00 1n0sA1 TRP 44 HD1 -0.27 0.06 -0.29 -0.04 7.22 6.67 1n0sA1 TRP 44 HE1 -0.74 -0.01 -0.13 -0.04 10.20 9.29 1n0sA1 TRP 44 HE3 0.36 -0.10 -0.37 -0.04 7.59 7.45 1n0sA1 TRP 44 HZ2 -0.39 -0.00 -0.09 -0.04 7.44 6.92 1n0sA1 TRP 44 HZ3 0.18 0.04 -0.20 -0.04 7.13 7.12 1n0sA1 TRP 44 HH2 0.03 0.02 -0.11 -0.04 7.19 7.09 1n0sA1 ALA 45 H 0.17 0.79 0.43 -0.55 8.40 9.24 1n0sA1 ALA 45 HA -0.12 0.26 1.03 -0.75 4.34 4.76 1n0sA1 ALA 45 HB3 -0.25 -0.01 -0.05 -0.04 1.41 1.06 1n0sA1 GLU 46 H -0.12 0.69 0.36 -0.55 8.60 8.98 1n0sA1 GLU 46 HA -0.01 0.31 0.94 -0.75 4.29 4.77 1n0sA1 GLU 46 HB2 0.14 -0.03 0.09 -0.04 2.09 2.26 1n0sA1 GLU 46 HB3 0.07 0.00 -0.08 -0.04 1.99 1.94 1n0sA1 GLU 46 HG2 0.08 0.00 -0.10 -0.04 2.34 2.28 1n0sA1 GLU 46 HG3 0.31 -0.03 -0.28 -0.04 2.34 2.31 1n0sA1 TYR 47 H 0.14 0.61 0.15 -0.55 8.29 8.64 1n0sA1 TYR 47 HA -0.06 0.40 1.12 -0.75 4.56 5.27 1n0sA1 TYR 47 HB2 -0.00 -0.13 -0.14 -0.04 3.06 2.74 1n0sA1 TYR 47 HB3 -0.23 0.14 -0.20 -0.04 2.98 2.65 1n0sA1 TYR 47 HD2 -0.12 0.13 -0.30 -0.04 7.15 6.81 1n0sA1 TYR 47 HE2 -0.43 -0.03 -0.23 -0.04 6.85 6.12 1n0sA1 THR 48 H 0.09 0.50 0.31 -0.55 8.28 8.63 1n0sA1 THR 48 HA 0.10 0.16 1.01 -0.75 4.39 4.90 1n0sA1 THR 48 HB 0.06 -0.07 0.11 -0.04 4.32 4.38 1n0sA1 THR 48 HG23 0.05 0.04 -0.01 -0.04 1.22 1.26 1n0sA1 PRO 49 HA 0.13 0.21 0.51 -0.51 4.44 4.77 1n0sA1 PRO 49 HB2 0.06 -0.06 0.07 -0.04 2.28 2.31 1n0sA1 PRO 49 HB3 0.09 0.09 0.10 -0.04 2.02 2.25 1n0sA1 PRO 49 HG2 0.06 -0.01 0.11 -0.04 2.03 2.15 1n0sA1 PRO 49 HG3 0.08 0.10 0.11 -0.04 2.03 2.28 1n0sA1 PRO 49 HD2 0.07 0.06 0.26 -0.04 3.68 4.03 1n0sA1 PRO 49 HD3 0.09 0.18 0.22 -0.04 3.65 4.09 1n0sA1 GLU 50 H 0.12 0.71 -0.05 -0.55 8.60 8.83 1n0sA1 GLU 50 HA 0.04 0.08 0.54 -0.75 4.29 4.20 1n0sA1 GLU 50 HB2 0.05 0.09 -0.06 -0.04 2.09 2.12 1n0sA1 GLU 50 HB3 0.06 -0.06 0.00 -0.04 1.99 1.95 1n0sA1 GLU 50 HG2 0.01 -0.05 -0.07 -0.04 2.34 2.19 1n0sA1 GLU 50 HG3 0.02 0.01 0.02 -0.04 2.34 2.35 1n0sA1 GLY 51 H 0.04 0.14 0.01 -0.55 8.43 8.08 1n0sA1 GLY 51 HA2 0.03 0.04 0.33 -0.51 4.01 3.89 1n0sA1 GLY 51 HA3 0.02 0.01 0.57 -0.51 4.01 4.10 1n0sA1 LYS 52 H 0.01 0.10 0.21 -0.55 8.42 8.18 1n0sA1 LYS 52 HA 0.05 0.10 0.61 -0.75 4.32 4.33 1n0sA1 LYS 52 HB2 -0.03 0.05 -0.01 -0.04 1.87 1.84 1n0sA1 LYS 52 HB3 -0.02 -0.01 0.13 -0.04 1.79 1.85 1n0sA1 LYS 52 HG2 -0.05 0.03 0.05 -0.04 1.46 1.45 1n0sA1 LYS 52 HG3 -0.02 -0.03 0.09 -0.04 1.46 1.47 1n0sA1 LYS 52 HD2 -0.02 -0.09 0.30 -0.04 1.69 1.84 1n0sA1 LYS 52 HD3 -0.09 0.05 0.06 -0.04 1.68 1.66 1n0sA1 LYS 52 HE2 -0.03 0.02 0.05 -0.04 2.99 2.99 1n0sA1 LYS 52 HE3 -0.01 -0.09 0.12 -0.04 2.99 2.97 1n0sA1 SER 53 H 0.07 0.19 -0.18 -0.55 8.46 8.00 1n0sA1 SER 53 HA 0.35 0.21 0.80 -0.75 4.49 5.09 1n0sA1 SER 53 HB2 0.08 0.17 0.07 -0.04 3.95 4.22 1n0sA1 SER 53 HB3 0.21 0.00 0.05 -0.04 3.93 4.15 1n0sA1 VAL 54 H 0.44 0.60 0.37 -0.55 8.24 9.10 1n0sA1 VAL 54 HA 0.16 0.15 0.79 -0.75 4.13 4.47 1n0sA1 VAL 54 HB 0.06 -0.07 0.07 -0.04 2.12 2.13 1n0sA1 VAL 54 HG13 -0.12 0.03 -0.23 -0.04 0.97 0.60 1n0sA1 VAL 54 HG23 -0.00 0.01 -0.13 -0.04 0.95 0.80 1n0sA1 LYS 55 H 0.09 0.69 0.22 -0.55 8.42 8.87 1n0sA1 LYS 55 HA 0.06 0.18 0.89 -0.75 4.32 4.69 1n0sA1 LYS 55 HB2 0.04 -0.03 0.07 -0.04 1.87 1.92 1n0sA1 LYS 55 HB3 0.04 0.02 0.18 -0.04 1.79 2.00 1n0sA1 LYS 55 HG2 0.00 -0.01 -0.24 -0.04 1.46 1.16 1n0sA1 LYS 55 HG3 0.00 0.04 0.03 -0.04 1.46 1.49 1n0sA1 LYS 55 HD2 0.02 0.02 -0.02 -0.04 1.69 1.66 1n0sA1 LYS 55 HD3 0.01 -0.03 -0.06 -0.04 1.68 1.56 1n0sA1 LYS 55 HE2 -0.02 -0.00 -0.04 -0.04 2.99 2.89 1n0sA1 LYS 55 HE3 -0.01 -0.00 -0.04 -0.04 2.99 2.91 1n0sA1 VAL 56 H 0.03 0.75 0.35 -0.55 8.24 8.81 1n0sA1 VAL 56 HA -0.14 0.15 0.61 -0.75 4.13 4.00 1n0sA1 VAL 56 HB 0.08 -0.05 0.06 -0.04 2.12 2.17 1n0sA1 VAL 56 HG13 -0.13 -0.01 -0.23 -0.04 0.97 0.56 1n0sA1 VAL 56 HG23 0.24 0.02 -0.22 -0.04 0.95 0.95 1n0sA1 SER 57 H -0.17 0.67 0.31 -0.55 8.46 8.72 1n0sA1 SER 57 HA -0.14 0.18 1.05 -0.75 4.49 4.82 1n0sA1 SER 57 HB2 0.05 -0.02 0.18 -0.04 3.95 4.13 1n0sA1 SER 57 HB3 -0.15 -0.01 -0.01 -0.04 3.93 3.72 1n0sA1 ARG 58 H -0.25 0.78 0.37 -0.55 8.46 8.81 1n0sA1 ARG 58 HA -0.23 0.23 1.23 -0.75 4.34 4.81 1n0sA1 ARG 58 HB2 -0.23 0.00 0.09 -0.04 1.90 1.72 1n0sA1 ARG 58 HB3 -0.25 0.05 -0.04 -0.04 1.80 1.52 1n0sA1 ARG 58 HG2 -0.26 -0.00 -0.13 -0.04 1.67 1.24 1n0sA1 ARG 58 HG3 -0.24 -0.08 -0.32 -0.04 1.67 0.98 1n0sA1 ARG 58 HD2 -0.44 -0.04 -0.18 -0.04 3.22 2.53 1n0sA1 ARG 58 HD3 -0.28 0.02 -0.17 -0.04 3.22 2.74 1n0sA1 TYR 59 H -0.46 0.61 0.42 -0.55 8.29 8.30 1n0sA1 TYR 59 HA -0.61 0.30 1.08 -0.75 4.56 4.57 1n0sA1 TYR 59 HB2 -2.62 -0.07 0.08 -0.04 3.06 0.41 1n0sA1 TYR 59 HB3 -1.21 0.02 0.03 -0.04 2.98 1.77 1n0sA1 TYR 59 HD2 -0.34 0.04 -0.11 -0.04 7.15 6.70 1n0sA1 TYR 59 HE2 0.35 0.00 -0.11 -0.04 6.85 7.05 1n0sA1 ASP 60 H -0.38 0.56 0.38 -0.55 8.40 8.42 1n0sA1 ASP 60 HA -0.17 0.20 0.88 -0.75 4.63 4.80 1n0sA1 ASP 60 HB2 -0.15 -0.01 -0.06 -0.04 2.71 2.45 1n0sA1 ASP 60 HB3 -0.11 -0.01 -0.21 -0.04 2.70 2.33 1n0sA1 VAL 61 H 0.06 0.54 0.26 -0.55 8.24 8.54 1n0sA1 VAL 61 HA 0.07 0.29 0.92 -0.75 4.13 4.66 1n0sA1 VAL 61 HB 0.12 0.00 0.16 -0.04 2.12 2.36 1n0sA1 VAL 61 HG13 0.08 -0.04 -0.45 -0.04 0.97 0.52 1n0sA1 VAL 61 HG23 0.19 0.02 -0.15 -0.04 0.95 0.97 1n0sA1 ILE 62 H 0.15 0.79 0.11 -0.55 8.25 8.75 1n0sA1 ILE 62 HA -0.17 0.04 0.90 -0.75 4.18 4.19 1n0sA1 ILE 62 HB -0.25 0.06 0.00 -0.04 1.89 1.66 1n0sA1 ILE 62 HG12 -0.18 -0.09 -0.21 -0.04 1.49 0.97 1n0sA1 ILE 62 HG13 -0.15 -0.10 -0.63 -0.04 1.21 0.29 1n0sA1 ILE 62 HG23 -0.34 0.01 -0.29 -0.04 0.93 0.27 1n0sA1 ILE 62 HD13 -0.50 0.03 -0.24 -0.04 0.88 0.13 1n0sA1 HIS 63 H -0.22 0.14 0.09 -0.55 8.41 7.87 1n0sA1 HIS 63 HA 0.00 0.03 0.34 -0.75 4.63 4.25 1n0sA1 HIS 63 HB2 0.03 0.14 -0.12 -0.04 3.26 3.27 1n0sA1 HIS 63 HB3 0.01 0.01 0.20 -0.04 3.20 3.37 1n0sA1 HIS 63 HD2 -0.04 -0.03 0.08 -0.04 6.97 6.93 1n0sA1 HIS 63 HE1 -0.13 0.25 0.12 -0.04 7.75 7.95 1n0sA1 GLY 64 H 0.07 0.11 -0.23 -0.55 8.43 7.83 1n0sA1 GLY 64 HA2 0.07 0.31 0.37 -0.51 4.01 4.25 1n0sA1 GLY 64 HA3 0.07 0.14 0.43 -0.51 4.01 4.15 1n0sA1 LYS 65 H 0.14 0.50 -0.51 -0.55 8.42 7.99 1n0sA1 LYS 65 HA 0.03 0.08 1.01 -0.75 4.32 4.69 1n0sA1 LYS 65 HB2 0.07 0.06 -0.01 -0.04 1.87 1.96 1n0sA1 LYS 65 HB3 0.04 0.05 -0.02 -0.04 1.79 1.81 1n0sA1 LYS 65 HG2 -0.03 -0.08 0.13 -0.04 1.46 1.44 1n0sA1 LYS 65 HG3 -0.05 -0.02 0.02 -0.04 1.46 1.37 1n0sA1 LYS 65 HD2 -0.30 -0.05 -0.01 -0.04 1.69 1.29 1n0sA1 LYS 65 HD3 -0.48 0.13 -0.20 -0.04 1.68 1.09 1n0sA1 LYS 65 HE2 -0.11 -0.01 0.16 -0.04 2.99 2.99 1n0sA1 LYS 65 HE3 -0.06 -0.09 0.07 -0.04 2.99 2.87 1n0sA1 GLU 66 H -0.03 0.08 0.15 -0.55 8.60 8.26 1n0sA1 GLU 66 HA -0.06 0.26 0.79 -0.75 4.29 4.52 1n0sA1 GLU 66 HB2 -0.00 -0.05 0.13 -0.04 2.09 2.13 1n0sA1 GLU 66 HB3 -0.37 0.03 -0.01 -0.04 1.99 1.60 1n0sA1 GLU 66 HG2 0.04 0.06 -0.05 -0.04 2.34 2.34 1n0sA1 GLU 66 HG3 0.05 -0.06 0.02 -0.04 2.34 2.30 1n0sA1 TYR 67 H -0.09 0.66 0.45 -0.55 8.29 8.76 1n0sA1 TYR 67 HA -0.11 0.15 0.90 -0.75 4.56 4.75 1n0sA1 TYR 67 HB2 -0.18 -0.03 0.08 -0.04 3.06 2.89 1n0sA1 TYR 67 HB3 -0.13 0.02 -0.03 -0.04 2.98 2.80 1n0sA1 TYR 67 HD2 -0.07 0.05 -0.11 -0.04 7.15 6.98 1n0sA1 TYR 67 HE2 -0.02 0.06 -0.04 -0.04 6.85 6.81 1n0sA1 PHE 68 H 0.06 0.27 0.18 -0.55 8.34 8.30 1n0sA1 PHE 68 HA -0.33 0.31 1.00 -0.75 4.62 4.85 1n0sA1 PHE 68 HB2 -0.14 -0.03 0.07 -0.04 3.15 3.01 1n0sA1 PHE 68 HB3 -0.29 -0.00 -0.03 -0.04 3.06 2.70 1n0sA1 PHE 68 HD2 -0.53 0.02 -0.11 -0.04 7.28 6.62 1n0sA1 PHE 68 HE2 0.45 -0.01 -0.09 -0.04 7.38 7.69 1n0sA1 PHE 68 HZ 0.19 -0.01 -0.07 -0.04 7.32 7.38 1n0sA1 MET 69 H -0.18 0.62 0.32 -0.55 8.47 8.67 1n0sA1 MET 69 HA -0.04 0.14 0.81 -0.75 4.52 4.68 1n0sA1 MET 69 HB2 -0.09 0.00 -0.10 -0.04 2.15 1.93 1n0sA1 MET 69 HB3 -0.13 -0.04 0.02 -0.04 2.03 1.84 1n0sA1 MET 69 HG2 -0.03 -0.01 0.11 -0.04 2.63 2.66 1n0sA1 MET 69 HG3 -0.06 -0.01 -0.03 -0.04 2.56 2.42 1n0sA1 MET 69 HE3 0.00 -0.01 -0.08 -0.04 2.10 1.97 1n0sA1 GLU 70 H -0.04 0.19 0.20 -0.55 8.60 8.41 1n0sA1 GLU 70 HA -0.07 0.32 1.15 -0.75 4.29 4.94 1n0sA1 GLU 70 HB2 -0.05 -0.03 0.09 -0.04 2.09 2.07 1n0sA1 GLU 70 HB3 -0.05 0.04 0.07 -0.04 1.99 2.01 1n0sA1 GLU 70 HG2 -0.11 -0.02 -0.19 -0.04 2.34 1.98 1n0sA1 GLU 70 HG3 -0.08 -0.01 -0.06 -0.04 2.34 2.15 1n0sA1 GLY 71 H -0.02 0.56 0.44 -0.55 8.43 8.86 1n0sA1 GLY 71 HA2 -0.12 0.06 0.54 -0.51 4.01 3.98 1n0sA1 GLY 71 HA3 -0.32 0.03 0.45 -0.51 4.01 3.66 1n0sA1 THR 72 H -0.20 0.54 0.46 -0.55 8.28 8.53 1n0sA1 THR 72 HA 0.09 0.23 1.00 -0.75 4.39 4.95 1n0sA1 THR 72 HB 0.06 -0.03 0.16 -0.04 4.32 4.47 1n0sA1 THR 72 HG23 0.13 0.00 -0.12 -0.04 1.22 1.19 1n0sA1 ALA 73 H 0.32 0.76 0.44 -0.55 8.40 9.38 1n0sA1 ALA 73 HA 0.39 0.43 1.21 -0.75 4.34 5.62 1n0sA1 ALA 73 HB3 0.58 -0.04 -0.03 -0.04 1.41 1.89 1n0sA1 TYR 74 H 0.06 0.54 0.31 -0.55 8.29 8.65 1n0sA1 TYR 74 HA 0.14 0.13 0.58 -0.75 4.56 4.65 1n0sA1 TYR 74 HB2 -0.01 0.09 0.04 -0.04 3.06 3.14 1n0sA1 TYR 74 HB3 0.13 0.02 -0.01 -0.04 2.98 3.08 1n0sA1 TYR 74 HD2 0.13 0.01 -0.39 -0.04 7.15 6.86 1n0sA1 TYR 74 HE2 0.02 0.00 -0.14 -0.04 6.85 6.69 1n0sA1 PRO 75 HA -0.16 0.07 0.42 -0.51 4.44 4.26 1n0sA1 PRO 75 HB2 -0.18 0.18 -0.22 -0.04 2.28 2.01 1n0sA1 PRO 75 HB3 -0.21 0.08 -0.02 -0.04 2.02 1.84 1n0sA1 PRO 75 HG2 -0.38 0.06 0.06 -0.04 2.03 1.73 1n0sA1 PRO 75 HG3 -0.91 -0.02 0.08 -0.04 2.03 1.15 1n0sA1 PRO 75 HD2 -0.26 0.12 0.18 -0.04 3.68 3.69 1n0sA1 PRO 75 HD3 -1.20 0.15 0.20 -0.04 3.65 2.76 1n0sA1 VAL 76 H -0.26 0.57 0.32 -0.55 8.24 8.32 1n0sA1 VAL 76 HA -0.24 0.07 0.53 -0.75 4.13 3.74 1n0sA1 VAL 76 HB -0.28 0.04 0.09 -0.04 2.12 1.92 1n0sA1 VAL 76 HG13 -0.18 -0.01 -0.07 -0.04 0.97 0.66 1n0sA1 VAL 76 HG23 -1.07 -0.02 -0.20 -0.04 0.95 -0.38 1n0sA1 GLY 77 H -0.12 0.09 -0.16 -0.55 8.43 7.69 1n0sA1 GLY 77 HA2 -0.04 0.19 0.70 -0.51 4.01 4.36 1n0sA1 GLY 77 HA3 -0.06 -0.06 0.29 -0.51 4.01 3.67 1n0sA1 ASP 78 H -0.05 0.11 0.14 -0.55 8.40 8.06 1n0sA1 ASP 78 HA -0.06 0.08 0.61 -0.75 4.63 4.52 1n0sA1 ASP 78 HB2 -0.03 0.06 0.16 -0.04 2.71 2.87 1n0sA1 ASP 78 HB3 -0.03 0.01 0.20 -0.04 2.70 2.83 1n0sA1 SER 79 H -0.08 0.16 0.22 -0.55 8.46 8.21 1n0sA1 SER 79 HA -0.08 0.14 0.37 -0.75 4.49 4.16 1n0sA1 SER 79 HB2 -0.21 0.02 0.12 -0.04 3.95 3.83 1n0sA1 SER 79 HB3 -0.26 0.07 0.17 -0.04 3.93 3.87 1n0sA1 LYS 80 H 0.02 -0.02 -0.30 -0.55 8.42 7.57 1n0sA1 LYS 80 HA 0.14 0.32 0.57 -0.75 4.32 4.60 1n0sA1 LYS 80 HB2 0.02 -0.09 0.03 -0.04 1.87 1.79 1n0sA1 LYS 80 HB3 0.04 0.21 -0.01 -0.04 1.79 1.98 1n0sA1 LYS 80 HG2 0.04 0.11 -0.01 -0.04 1.46 1.55 1n0sA1 LYS 80 HG3 0.04 -0.11 -0.03 -0.04 1.46 1.32 1n0sA1 LYS 80 HD2 0.01 0.05 0.03 -0.04 1.69 1.75 1n0sA1 LYS 80 HD3 0.02 -0.00 0.00 -0.04 1.68 1.65 1n0sA1 LYS 80 HE2 0.01 0.01 0.01 -0.04 2.99 2.97 1n0sA1 LYS 80 HE3 0.01 -0.04 0.01 -0.04 2.99 2.93 1n0sA1 ILE 81 H 0.01 0.42 -0.26 -0.55 8.25 7.87 1n0sA1 ILE 81 HA -0.01 0.21 0.76 -0.75 4.18 4.38 1n0sA1 ILE 81 HB -0.06 0.04 0.19 -0.04 1.89 2.03 1n0sA1 ILE 81 HG12 -0.03 -0.07 0.06 -0.04 1.49 1.40 1n0sA1 ILE 81 HG13 -0.03 0.05 0.02 -0.04 1.21 1.21 1n0sA1 ILE 81 HG23 -0.07 0.00 -0.09 -0.04 0.93 0.74 1n0sA1 ILE 81 HD13 -0.01 -0.00 -0.16 -0.04 0.88 0.67 1n0sA1 GLY 82 H -0.09 0.65 0.12 -0.55 8.43 8.55 1n0sA1 GLY 82 HA2 -0.29 0.16 0.23 -0.51 4.01 3.60 1n0sA1 GLY 82 HA3 -0.34 -0.09 0.41 -0.51 4.01 3.48 1n0sA1 LYS 83 H -0.17 0.56 -0.29 -0.55 8.42 7.96 1n0sA1 LYS 83 HA -0.27 0.25 0.90 -0.75 4.32 4.45 1n0sA1 LYS 83 HB2 -0.15 0.00 -0.02 -0.04 1.87 1.67 1n0sA1 LYS 83 HB3 -0.17 -0.08 0.12 -0.04 1.79 1.62 1n0sA1 LYS 83 HG2 -0.27 -0.05 -0.09 -0.04 1.46 1.01 1n0sA1 LYS 83 HG3 -0.18 0.09 0.02 -0.04 1.46 1.35 1n0sA1 LYS 83 HD2 -0.12 -0.05 -0.01 -0.04 1.69 1.46 1n0sA1 LYS 83 HD3 -0.12 0.01 -0.03 -0.04 1.68 1.50 1n0sA1 LYS 83 HE2 -0.09 -0.02 -0.02 -0.04 2.99 2.82 1n0sA1 LYS 83 HE3 -0.06 -0.01 -0.01 -0.04 2.99 2.87 1n0sA1 ILE 84 H -0.58 0.79 0.30 -0.55 8.25 8.22 1n0sA1 ILE 84 HA -0.34 0.05 0.98 -0.75 4.18 4.11 1n0sA1 ILE 84 HB -1.40 -0.01 -0.14 -0.04 1.89 0.31 1n0sA1 ILE 84 HG12 -0.04 0.07 -0.34 -0.04 1.49 1.14 1n0sA1 ILE 84 HG13 -0.40 -0.17 -0.79 -0.04 1.21 -0.20 1n0sA1 ILE 84 HG23 0.19 0.03 -0.31 -0.04 0.93 0.79 1n0sA1 ILE 84 HD13 -0.31 -0.00 -0.24 -0.04 0.88 0.29 1n0sA1 TYR 85 H -0.28 0.74 0.27 -0.55 8.29 8.46 1n0sA1 TYR 85 HA -0.07 0.20 1.02 -0.75 4.56 4.95 1n0sA1 TYR 85 HB2 -1.01 0.03 0.09 -0.04 3.06 2.13 1n0sA1 TYR 85 HB3 -0.25 0.01 -0.16 -0.04 2.98 2.55 1n0sA1 TYR 85 HD2 -0.29 0.06 -0.18 -0.04 7.15 6.69 1n0sA1 TYR 85 HE2 -0.02 0.04 -0.03 -0.04 6.85 6.80 1n0sA1 HIS 86 H 0.42 0.68 0.35 -0.55 8.41 9.31 1n0sA1 HIS 86 HA 0.28 0.29 0.97 -0.75 4.63 5.41 1n0sA1 HIS 86 HB2 0.28 -0.03 -0.02 -0.04 3.26 3.45 1n0sA1 HIS 86 HB3 0.19 0.00 0.13 -0.04 3.20 3.47 1n0sA1 HIS 86 HD2 -0.00 -0.02 -0.18 -0.04 6.97 6.72 1n0sA1 HIS 86 HE1 -0.06 0.01 -0.19 -0.04 7.75 7.47 1n0sA1 SER 87 H -0.18 0.64 0.36 -0.55 8.46 8.73 1n0sA1 SER 87 HA 0.01 0.30 1.16 -0.75 4.49 5.21 1n0sA1 SER 87 HB2 0.18 -0.01 -0.12 -0.04 3.95 3.95 1n0sA1 SER 87 HB3 0.10 -0.05 0.08 -0.04 3.93 4.02 1n0sA1 ARG 88 H -0.04 0.71 0.35 -0.55 8.46 8.93 1n0sA1 ARG 88 HA -0.08 0.11 0.86 -0.75 4.34 4.47 1n0sA1 ARG 88 HB2 0.02 0.04 0.04 -0.04 1.90 1.97 1n0sA1 ARG 88 HB3 0.01 -0.04 0.17 -0.04 1.80 1.90 1n0sA1 ARG 88 HG2 -0.02 -0.04 -0.30 -0.04 1.67 1.26 1n0sA1 ARG 88 HG3 -0.02 0.14 0.15 -0.04 1.67 1.90 1n0sA1 ARG 88 HD2 0.06 0.02 0.00 -0.04 3.22 3.26 1n0sA1 ARG 88 HD3 0.01 -0.06 -0.04 -0.04 3.22 3.10 1n0sA1 THR 89 H -0.04 0.20 0.13 -0.55 8.28 8.02 1n0sA1 THR 89 HA -0.06 0.33 1.12 -0.75 4.39 5.02 1n0sA1 THR 89 HB -0.02 -0.03 0.09 -0.04 4.32 4.31 1n0sA1 THR 89 HG23 -0.01 -0.02 -0.30 -0.04 1.22 0.85 1n0sA1 VAL 90 H 0.03 0.75 0.19 -0.55 8.24 8.66 1n0sA1 VAL 90 HA 0.02 0.15 0.90 -0.75 4.13 4.44 1n0sA1 VAL 90 HB 0.09 0.01 0.16 -0.04 2.12 2.35 1n0sA1 VAL 90 HG13 0.04 -0.02 -0.06 -0.04 0.97 0.89 1n0sA1 VAL 90 HG23 0.02 0.00 -0.15 -0.04 0.95 0.78 1n0sA1 GLY 91 H 0.02 0.16 0.06 -0.55 8.43 8.12 1n0sA1 GLY 91 HA2 0.02 0.04 0.32 -0.51 4.01 3.88 1n0sA1 GLY 91 HA3 0.03 0.04 0.42 -0.51 4.01 3.99 1n0sA1 GLY 92 H 0.04 0.12 0.18 -0.55 8.43 8.23 1n0sA1 GLY 92 HA2 0.04 0.16 0.67 -0.51 4.01 4.36 1n0sA1 GLY 92 HA3 0.04 -0.01 0.39 -0.51 4.01 3.92 1n0sA1 TYR 93 H 0.14 0.43 -0.46 -0.55 8.29 7.85 1n0sA1 TYR 93 HA 0.00 0.15 0.94 -0.75 4.56 4.90 1n0sA1 TYR 93 HB2 -0.00 -0.06 -0.05 -0.04 3.06 2.91 1n0sA1 TYR 93 HB3 -0.00 0.08 0.18 -0.04 2.98 3.19 1n0sA1 TYR 93 HD2 -0.00 -0.00 0.00 -0.04 7.15 7.11 1n0sA1 TYR 93 HE2 0.00 -0.01 -0.03 -0.04 6.85 6.77 1n0sA1 THR 94 H -0.12 0.23 0.17 -0.55 8.28 8.01 1n0sA1 THR 94 HA -0.16 0.31 1.06 -0.75 4.39 4.85 1n0sA1 THR 94 HB -0.08 -0.02 0.08 -0.04 4.32 4.26 1n0sA1 THR 94 HG23 -0.07 -0.02 -0.28 -0.04 1.22 0.81 1n0sA1 ARG 95 H -0.19 0.72 0.38 -0.55 8.46 8.81 1n0sA1 ARG 95 HA -0.19 0.18 0.98 -0.75 4.34 4.56 1n0sA1 ARG 95 HB2 -0.10 0.00 0.17 -0.04 1.90 1.92 1n0sA1 ARG 95 HB3 -0.06 0.02 -0.04 -0.04 1.80 1.68 1n0sA1 ARG 95 HG2 -0.22 0.02 -0.01 -0.04 1.67 1.42 1n0sA1 ARG 95 HG3 -0.72 -0.03 -0.24 -0.04 1.67 0.64 1n0sA1 ARG 95 HD2 -0.07 0.01 -0.02 -0.04 3.22 3.09 1n0sA1 ARG 95 HD3 -0.03 0.01 -0.05 -0.04 3.22 3.10 1n0sA1 LYS 96 H -0.02 0.25 0.14 -0.55 8.42 8.24 1n0sA1 LYS 96 HA 0.06 0.34 1.03 -0.75 4.32 5.00 1n0sA1 LYS 96 HB2 -0.05 -0.04 -0.12 -0.04 1.87 1.63 1n0sA1 LYS 96 HB3 -0.04 -0.02 0.11 -0.04 1.79 1.80 1n0sA1 LYS 96 HG2 -0.13 -0.02 -0.20 -0.04 1.46 1.06 1n0sA1 LYS 96 HG3 -0.09 0.06 -0.10 -0.04 1.46 1.29 1n0sA1 LYS 96 HD2 -0.29 0.01 -0.10 -0.04 1.69 1.27 1n0sA1 LYS 96 HD3 -0.14 -0.02 -0.07 -0.04 1.68 1.40 1n0sA1 LYS 96 HE2 -0.23 -0.01 -0.04 -0.04 2.99 2.67 1n0sA1 LYS 96 HE3 -0.89 -0.00 -0.08 -0.04 2.99 1.98 1n0sA1 THR 97 H 0.21 0.69 0.34 -0.55 8.28 8.97 1n0sA1 THR 97 HA 0.15 0.16 0.91 -0.75 4.39 4.85 1n0sA1 THR 97 HB 0.21 -0.04 0.08 -0.04 4.32 4.53 1n0sA1 THR 97 HG23 0.13 0.05 -0.18 -0.04 1.22 1.17 1n0sA1 VAL 98 H 0.15 0.14 0.21 -0.55 8.24 8.19 1n0sA1 VAL 98 HA 0.00 0.19 0.78 -0.75 4.13 4.35 1n0sA1 VAL 98 HB 0.04 -0.01 0.19 -0.04 2.12 2.29 1n0sA1 VAL 98 HG13 -0.15 -0.01 -0.10 -0.04 0.97 0.67 1n0sA1 VAL 98 HG23 -0.07 -0.01 -0.00 -0.04 0.95 0.83 1n0sA1 PHE 99 H -0.20 0.74 0.45 -0.55 8.34 8.79 1n0sA1 PHE 99 HA 0.05 0.23 0.84 -0.75 4.62 4.98 1n0sA1 PHE 99 HB2 0.30 0.03 0.04 -0.04 3.15 3.47 1n0sA1 PHE 99 HB3 0.22 0.01 -0.10 -0.04 3.06 3.15 1n0sA1 PHE 99 HD2 0.16 0.04 -0.22 -0.04 7.28 7.22 1n0sA1 PHE 99 HE2 0.17 -0.00 -0.35 -0.04 7.38 7.16 1n0sA1 PHE 99 HZ 0.28 -0.01 -0.23 -0.04 7.32 7.31 1n0sA1 ASN 100 H 0.15 0.66 0.39 -0.55 8.53 9.18 1n0sA1 ASN 100 HA -0.20 0.32 1.18 -0.75 4.76 5.30 1n0sA1 ASN 100 HB2 0.06 -0.01 0.07 -0.04 2.88 2.96 1n0sA1 ASN 100 HB3 -0.07 0.01 -0.12 -0.04 2.79 2.57 1n0sA1 ASN 100 HD21 0.04 0.01 -0.16 -0.04 7.03 6.88 1n0sA1 ASN 100 HD22 0.15 0.06 -0.11 -0.04 7.74 7.80 1n0sA1 VAL 101 H -0.26 0.68 0.35 -0.55 8.24 8.46 1n0sA1 VAL 101 HA -0.23 0.16 0.95 -0.75 4.13 4.26 1n0sA1 VAL 101 HB -0.46 -0.07 0.19 -0.04 2.12 1.74 1n0sA1 VAL 101 HG13 -0.28 -0.03 -0.18 -0.04 0.97 0.43 1n0sA1 VAL 101 HG23 -0.59 0.01 -0.10 -0.04 0.95 0.24 1n0sA1 LEU 102 H -0.26 0.67 0.33 -0.55 8.37 8.57 1n0sA1 LEU 102 HA -0.16 0.17 0.49 -0.75 4.35 4.10 1n0sA1 LEU 102 HB2 -0.35 0.01 -0.01 -0.04 1.64 1.24 1n0sA1 LEU 102 HB3 -0.16 -0.01 -0.02 -0.04 1.64 1.41 1n0sA1 LEU 102 HG -0.16 0.04 -0.15 -0.04 1.64 1.33 1n0sA1 LEU 102 HD13 -0.12 -0.00 -0.16 -0.04 0.93 0.61 1n0sA1 LEU 102 HD23 -0.12 -0.00 -0.20 -0.04 0.89 0.52 1n0sA1 SER 103 H -0.28 0.31 0.19 -0.55 8.46 8.12 1n0sA1 SER 103 HA -0.19 0.10 0.55 -0.75 4.49 4.19 1n0sA1 SER 103 HB2 -1.07 0.17 -0.15 -0.04 3.95 2.86 1n0sA1 SER 103 HB3 -0.42 -0.06 0.01 -0.04 3.93 3.42 1n0sA1 THR 104 H -0.11 0.37 0.21 -0.55 8.28 8.19 1n0sA1 THR 104 HA -0.84 0.21 0.44 -0.75 4.39 3.45 1n0sA1 THR 104 HB -0.17 0.11 -0.00 -0.04 4.32 4.21 1n0sA1 THR 104 HG23 0.08 0.00 -0.14 -0.04 1.22 1.12 1n0sA1 ASP 105 H -0.45 0.17 0.30 -0.55 8.40 7.87 1n0sA1 ASP 105 HA -0.03 0.24 0.73 -0.75 4.63 4.81 1n0sA1 ASP 105 HB2 0.07 0.09 0.18 -0.04 2.71 3.00 1n0sA1 ASP 105 HB3 0.12 0.06 -0.01 -0.04 2.70 2.82 1n0sA1 ASN 106 H -0.10 0.04 0.07 -0.55 8.53 8.01 1n0sA1 ASN 106 HA 0.01 0.06 0.31 -0.75 4.76 4.38 1n0sA1 ASN 106 HB2 -0.01 0.20 -0.09 -0.04 2.88 2.95 1n0sA1 ASN 106 HB3 -0.04 0.02 0.25 -0.04 2.79 2.98 1n0sA1 ASN 106 HD21 -0.00 0.49 0.08 -0.04 7.03 7.55 1n0sA1 ASN 106 HD22 -0.01 0.01 -0.12 -0.04 7.74 7.58 1n0sA1 LYS 107 H 0.08 -0.33 -0.26 -0.55 8.42 7.36 1n0sA1 LYS 107 HA 0.15 0.24 0.34 -0.75 4.32 4.30 1n0sA1 LYS 107 HB2 0.03 0.01 0.14 -0.04 1.87 2.01 1n0sA1 LYS 107 HB3 0.05 0.20 -0.20 -0.04 1.79 1.80 1n0sA1 LYS 107 HG2 0.05 0.11 -0.07 -0.04 1.46 1.51 1n0sA1 LYS 107 HG3 0.06 -0.14 -0.09 -0.04 1.46 1.26 1n0sA1 LYS 107 HD2 0.03 0.01 -0.02 -0.04 1.69 1.67 1n0sA1 LYS 107 HD3 0.03 -0.06 -0.06 -0.04 1.68 1.55 1n0sA1 LYS 107 HE2 0.00 0.01 0.00 -0.04 2.99 2.97 1n0sA1 LYS 107 HE3 0.02 0.06 0.03 -0.04 2.99 3.06 1n0sA1 ASN 108 H 0.13 -0.15 0.18 -0.55 8.53 8.14 1n0sA1 ASN 108 HA 0.02 0.27 1.02 -0.75 4.76 5.32 1n0sA1 ASN 108 HB2 0.27 -0.06 0.11 -0.04 2.88 3.16 1n0sA1 ASN 108 HB3 0.18 -0.01 0.09 -0.04 2.79 3.01 1n0sA1 ASN 108 HD21 0.07 0.08 -0.01 -0.04 7.03 7.12 1n0sA1 ASN 108 HD22 0.13 -0.05 0.03 -0.04 7.74 7.82 1n0sA1 TYR 109 H 0.13 -0.12 0.21 -0.55 8.29 7.95 1n0sA1 TYR 109 HA 0.54 0.33 0.71 -0.75 4.56 5.39 1n0sA1 TYR 109 HB2 0.18 0.21 0.14 -0.04 3.06 3.56 1n0sA1 TYR 109 HB3 0.18 -0.05 -0.17 -0.04 2.98 2.90 1n0sA1 TYR 109 HD2 0.07 -0.00 -0.24 -0.04 7.15 6.94 1n0sA1 TYR 109 HE2 -0.01 0.03 -0.24 -0.04 6.85 6.59 1n0sA1 ILE 110 H 0.30 0.63 0.29 -0.55 8.25 8.93 1n0sA1 ILE 110 HA -0.16 0.17 0.95 -0.75 4.18 4.39 1n0sA1 ILE 110 HB -0.12 -0.03 0.04 -0.04 1.89 1.73 1n0sA1 ILE 110 HG12 -0.20 -0.03 -0.05 -0.04 1.49 1.17 1n0sA1 ILE 110 HG13 -0.41 -0.13 -0.57 -0.04 1.21 0.06 1n0sA1 ILE 110 HG23 -0.16 -0.00 -0.21 -0.04 0.93 0.51 1n0sA1 ILE 110 HD13 -0.90 0.03 -0.20 -0.04 0.88 -0.23 1n0sA1 ILE 111 H -0.09 0.71 0.36 -0.55 8.25 8.67 1n0sA1 ILE 111 HA -0.14 0.33 1.20 -0.75 4.18 4.81 1n0sA1 ILE 111 HB -0.24 -0.13 0.23 -0.04 1.89 1.71 1n0sA1 ILE 111 HG12 0.03 0.06 0.00 -0.04 1.49 1.54 1n0sA1 ILE 111 HG13 0.22 -0.10 -0.19 -0.04 1.21 1.11 1n0sA1 ILE 111 HG23 -0.18 0.03 -0.10 -0.04 0.93 0.63 1n0sA1 ILE 111 HD13 -0.06 -0.00 -0.06 -0.04 0.88 0.72 1n0sA1 GLY 112 H -0.95 0.64 0.32 -0.55 8.43 7.89 1n0sA1 GLY 112 HA2 -0.54 0.22 1.14 -0.51 4.01 4.31 1n0sA1 GLY 112 HA3 -1.55 -0.00 0.29 -0.51 4.01 2.23 1n0sA1 TYR 113 H -0.41 0.47 0.37 -0.55 8.29 8.17 1n0sA1 TYR 113 HA -0.50 0.37 1.07 -0.75 4.56 4.74 1n0sA1 TYR 113 HB2 -0.30 0.00 -0.20 -0.04 3.06 2.52 1n0sA1 TYR 113 HB3 -0.22 -0.05 0.00 -0.04 2.98 2.67 1n0sA1 TYR 113 HD2 -0.14 -0.04 -0.17 -0.04 7.15 6.76 1n0sA1 TYR 113 HE2 -0.03 0.01 -0.17 -0.04 6.85 6.63 1n0sA1 SER 114 H -0.43 0.56 0.40 -0.55 8.46 8.45 1n0sA1 SER 114 HA -0.10 0.19 0.94 -0.75 4.49 4.77 1n0sA1 SER 114 HB2 0.10 0.09 0.06 -0.04 3.95 4.16 1n0sA1 SER 114 HB3 0.32 -0.04 -0.02 -0.04 3.93 4.15 1n0sA1 CYS 115 H -0.07 0.33 0.24 -0.55 8.50 8.45 1n0sA1 CYS 115 HA -0.04 0.34 1.12 -0.75 4.58 5.24 1n0sA1 CYS 115 HB2 -0.09 0.00 -0.19 -0.04 2.97 2.65 1n0sA1 CYS 115 HB3 -0.04 -0.03 0.00 -0.04 2.97 2.87 1n0sA1 ARG 116 H 0.12 0.74 0.37 -0.55 8.46 9.14 1n0sA1 ARG 116 HA 0.10 0.13 0.95 -0.75 4.34 4.76 1n0sA1 ARG 116 HB2 0.18 0.07 0.08 -0.04 1.90 2.19 1n0sA1 ARG 116 HB3 0.21 0.05 -0.14 -0.04 1.80 1.88 1n0sA1 ARG 116 HG2 0.12 -0.00 0.03 -0.04 1.67 1.78 1n0sA1 ARG 116 HG3 0.11 0.08 0.03 -0.04 1.67 1.85 1n0sA1 ARG 116 HD2 0.07 -0.01 -0.09 -0.04 3.22 3.14 1n0sA1 ARG 116 HD3 0.08 0.01 -0.17 -0.04 3.22 3.10 1n0sA1 TYR 117 H 0.32 0.13 0.17 -0.55 8.29 8.36 1n0sA1 TYR 117 HA 0.19 0.15 0.74 -0.75 4.56 4.88 1n0sA1 TYR 117 HB2 0.11 -0.05 0.10 -0.04 3.06 3.18 1n0sA1 TYR 117 HB3 0.11 0.17 -0.04 -0.04 2.98 3.18 1n0sA1 TYR 117 HD2 0.07 0.08 0.06 -0.04 7.15 7.33 1n0sA1 TYR 117 HE2 0.02 0.00 0.02 -0.04 6.85 6.85 1n0sA1 ASP 118 H 0.27 0.68 0.33 -0.55 8.40 9.14 1n0sA1 ASP 118 HA 0.44 0.02 0.63 -0.75 4.63 4.97 1n0sA1 ASP 118 HB2 0.33 0.02 -0.14 -0.04 2.71 2.87 1n0sA1 ASP 118 HB3 0.29 0.10 0.09 -0.04 2.70 3.13 1n0sA1 GLU 119 H 0.21 0.15 0.14 -0.55 8.60 8.56 1n0sA1 GLU 119 HA 0.15 0.14 0.29 -0.75 4.29 4.11 1n0sA1 GLU 119 HB2 0.12 -0.04 0.12 -0.04 2.09 2.25 1n0sA1 GLU 119 HB3 0.09 0.01 0.05 -0.04 1.99 2.09 1n0sA1 GLU 119 HG2 0.08 -0.01 0.05 -0.04 2.34 2.42 1n0sA1 GLU 119 HG3 0.14 0.03 -0.06 -0.04 2.34 2.41 1n0sA1 ASP 120 H 0.17 -0.10 -0.41 -0.55 8.40 7.51 1n0sA1 ASP 120 HA 0.08 0.11 0.55 -0.75 4.63 4.62 1n0sA1 ASP 120 HB2 0.11 -0.01 0.05 -0.04 2.71 2.81 1n0sA1 ASP 120 HB3 0.14 -0.15 0.13 -0.04 2.70 2.78 1n0sA1 LYS 121 H 0.16 -0.03 -0.00 -0.55 8.42 8.00 1n0sA1 LYS 121 HA 0.09 0.13 0.46 -0.75 4.32 4.25 1n0sA1 LYS 121 HB2 0.23 -0.01 -0.03 -0.04 1.87 2.01 1n0sA1 LYS 121 HB3 0.14 -0.00 0.03 -0.04 1.79 1.92 1n0sA1 LYS 121 HG2 0.04 0.04 -0.03 -0.04 1.46 1.46 1n0sA1 LYS 121 HG3 0.05 -0.08 -0.02 -0.04 1.46 1.37 1n0sA1 LYS 121 HD2 -0.10 0.00 -0.03 -0.04 1.69 1.52 1n0sA1 LYS 121 HD3 -0.23 0.00 -0.05 -0.04 1.68 1.37 1n0sA1 LYS 121 HE2 0.03 0.01 -0.03 -0.04 2.99 2.96 1n0sA1 LYS 121 HE3 -0.03 0.00 -0.02 -0.04 2.99 2.90 1n0sA1 LYS 122 H 0.10 0.11 0.09 -0.55 8.42 8.16 1n0sA1 LYS 122 HA 0.12 0.25 0.87 -0.75 4.32 4.81 1n0sA1 LYS 122 HB2 0.07 -0.05 0.24 -0.04 1.87 2.09 1n0sA1 LYS 122 HB3 0.08 -0.04 0.17 -0.04 1.79 1.96 1n0sA1 LYS 122 HG2 0.07 0.10 0.02 -0.04 1.46 1.62 1n0sA1 LYS 122 HG3 0.06 0.00 0.02 -0.04 1.46 1.49 1n0sA1 LYS 122 HD2 0.05 -0.04 0.05 -0.04 1.69 1.71 1n0sA1 LYS 122 HD3 0.05 0.01 0.01 -0.04 1.68 1.71 1n0sA1 LYS 122 HE2 0.03 0.03 0.01 -0.04 2.99 3.02 1n0sA1 LYS 122 HE3 0.04 -0.02 0.02 -0.04 2.99 2.99 1n0sA1 GLY 123 H 0.17 0.57 -0.04 -0.55 8.43 8.58 1n0sA1 GLY 123 HA2 -0.08 0.15 0.79 -0.51 4.01 4.36 1n0sA1 GLY 123 HA3 -0.24 -0.05 0.30 -0.51 4.01 3.51 1n0sA1 HIS 124 H -0.83 0.63 0.34 -0.55 8.41 8.00 1n0sA1 HIS 124 HA -0.08 -0.05 0.90 -0.75 4.63 4.64 1n0sA1 HIS 124 HB2 -0.26 0.04 -0.08 -0.04 3.26 2.92 1n0sA1 HIS 124 HB3 -0.35 -0.01 -0.33 -0.04 3.20 2.47 1n0sA1 HIS 124 HD2 -0.01 -0.03 -0.40 -0.04 6.97 6.48 1n0sA1 HIS 124 HE1 -0.17 0.06 -0.29 -0.04 7.75 7.32 1n0sA1 TRP 125 H 0.29 0.83 0.35 -0.55 7.97 8.89 1n0sA1 TRP 125 HA 0.04 0.31 0.87 -0.75 4.62 5.09 1n0sA1 TRP 125 HB2 0.06 -0.04 0.09 -0.04 3.23 3.31 1n0sA1 TRP 125 HB3 0.07 0.06 -0.11 -0.04 3.23 3.20 1n0sA1 TRP 125 HD1 0.12 0.03 -0.21 -0.04 7.22 7.12 1n0sA1 TRP 125 HE1 0.18 -0.09 -0.08 -0.04 10.20 10.16 1n0sA1 TRP 125 HE3 0.06 0.08 -0.51 -0.04 7.59 7.17 1n0sA1 TRP 125 HZ2 -0.00 -0.05 -0.05 -0.04 7.44 7.30 1n0sA1 TRP 125 HZ3 0.03 0.12 -0.06 -0.04 7.13 7.17 1n0sA1 TRP 125 HH2 -0.01 -0.03 -0.01 -0.04 7.19 7.10 1n0sA1 ASP 126 H 0.30 0.62 0.35 -0.55 8.40 9.12 1n0sA1 ASP 126 HA 0.10 0.22 0.91 -0.75 4.63 5.11 1n0sA1 ASP 126 HB2 0.48 0.21 0.21 -0.04 2.71 3.56 1n0sA1 ASP 126 HB3 0.64 -0.06 -0.15 -0.04 2.70 3.09 1n0sA1 HIS 127 H -0.14 0.53 0.39 -0.55 8.41 8.66 1n0sA1 HIS 127 HA 0.11 0.15 0.81 -0.75 4.63 4.95 1n0sA1 HIS 127 HB2 0.12 0.03 -0.23 -0.04 3.26 3.15 1n0sA1 HIS 127 HB3 0.20 -0.11 -0.01 -0.04 3.20 3.23 1n0sA1 HIS 127 HD2 0.19 -0.12 -0.21 -0.04 6.97 6.78 1n0sA1 HIS 127 HE1 0.05 0.34 -0.03 -0.04 7.75 8.07 1n0sA1 VAL 128 H -0.92 0.20 0.25 -0.55 8.24 7.22 1n0sA1 VAL 128 HA -0.39 0.34 1.12 -0.75 4.13 4.45 1n0sA1 VAL 128 HB -0.90 -0.06 0.06 -0.04 2.12 1.18 1n0sA1 VAL 128 HG13 -0.23 0.00 -0.17 -0.04 0.97 0.54 1n0sA1 VAL 128 HG23 -0.28 -0.01 -0.16 -0.04 0.95 0.46 1n0sA1 TRP 129 H -0.69 0.57 0.33 -0.55 7.97 7.63 1n0sA1 TRP 129 HA -0.15 0.25 0.74 -0.75 4.62 4.70 1n0sA1 TRP 129 HB2 -0.02 0.03 0.09 -0.04 3.23 3.29 1n0sA1 TRP 129 HB3 -0.12 0.08 -0.04 -0.04 3.23 3.11 1n0sA1 TRP 129 HD1 -0.00 0.00 -0.31 -0.04 7.22 6.87 1n0sA1 TRP 129 HE1 -0.09 -0.01 -0.18 -0.04 10.20 9.87 1n0sA1 TRP 129 HE3 -0.10 0.00 -0.52 -0.04 7.59 6.94 1n0sA1 TRP 129 HZ2 -0.56 0.00 -0.19 -0.04 7.44 6.66 1n0sA1 TRP 129 HZ3 -0.06 0.03 -0.26 -0.04 7.13 6.80 1n0sA1 TRP 129 HH2 -0.23 0.03 -0.25 -0.04 7.19 6.71 1n0sA1 VAL 130 H 0.21 0.67 0.32 -0.55 8.24 8.89 1n0sA1 VAL 130 HA 0.09 0.21 1.11 -0.75 4.13 4.78 1n0sA1 VAL 130 HB 0.12 -0.07 0.19 -0.04 2.12 2.32 1n0sA1 VAL 130 HG13 0.15 -0.01 -0.10 -0.04 0.97 0.97 1n0sA1 VAL 130 HG23 0.01 0.00 -0.20 -0.04 0.95 0.71 1n0sA1 LEU 131 H 0.27 0.65 0.39 -0.55 8.37 9.12 1n0sA1 LEU 131 HA 0.41 0.34 1.00 -0.75 4.35 5.35 1n0sA1 LEU 131 HB2 0.24 -0.11 -0.03 -0.04 1.64 1.69 1n0sA1 LEU 131 HB3 0.52 0.01 -0.13 -0.04 1.64 1.99 1n0sA1 LEU 131 HG 0.49 -0.03 -0.20 -0.04 1.64 1.86 1n0sA1 LEU 131 HD13 0.16 0.00 -0.19 -0.04 0.93 0.86 1n0sA1 LEU 131 HD23 0.28 0.03 -0.31 -0.04 0.89 0.84 1n0sA1 SER 132 H 0.55 0.51 0.33 -0.55 8.46 9.31 1n0sA1 SER 132 HA 0.51 0.25 1.13 -0.75 4.49 5.63 1n0sA1 SER 132 HB2 0.32 -0.05 -0.21 -0.04 3.95 3.96 1n0sA1 SER 132 HB3 0.35 0.15 0.05 -0.04 3.93 4.44 1n0sA1 ARG 133 H 0.03 0.41 0.30 -0.55 8.46 8.65 1n0sA1 ARG 133 HA -0.37 0.17 0.66 -0.75 4.34 4.05 1n0sA1 ARG 133 HB2 -0.20 -0.08 0.15 -0.04 1.90 1.73 1n0sA1 ARG 133 HB3 -0.38 0.02 0.22 -0.04 1.80 1.61 1n0sA1 ARG 133 HG2 -1.62 -0.12 -0.03 -0.04 1.67 -0.14 1n0sA1 ARG 133 HG3 -0.49 0.12 0.26 -0.04 1.67 1.52 1n0sA1 ARG 133 HD2 -1.09 -0.01 -0.00 -0.04 3.22 2.07 1n0sA1 ARG 133 HD3 -0.50 -0.05 0.12 -0.04 3.22 2.76 1n0sA1 SER 134 H 0.13 0.05 -0.10 -0.55 8.46 7.99 1n0sA1 SER 134 HA 0.11 0.27 1.06 -0.75 4.49 5.18 1n0sA1 SER 134 HB2 -0.03 -0.08 0.13 -0.04 3.95 3.94 1n0sA1 SER 134 HB3 0.01 0.01 0.06 -0.04 3.93 3.97 1n0sA1 MET 135 H -0.34 0.14 0.11 -0.55 8.47 7.83 1n0sA1 MET 135 HA -0.83 0.09 0.37 -0.75 4.52 3.39 1n0sA1 MET 135 HB2 -0.64 -0.05 0.14 -0.04 2.15 1.56 1n0sA1 MET 135 HB3 -0.48 0.05 -0.08 -0.04 2.03 1.48 1n0sA1 MET 135 HG2 -2.19 0.02 0.01 -0.04 2.63 0.43 1n0sA1 MET 135 HG3 -3.08 -0.01 -0.00 -0.04 2.56 -0.57 1n0sA1 MET 135 HE3 -0.88 -0.01 -0.00 -0.04 2.10 1.17 1n0sA1 VAL 136 H -0.09 0.07 -0.23 -0.55 8.24 7.44 1n0sA1 VAL 136 HA 0.04 0.24 0.90 -0.75 4.13 4.57 1n0sA1 VAL 136 HB -0.03 -0.09 0.00 -0.04 2.12 1.96 1n0sA1 VAL 136 HG13 0.01 0.02 -0.13 -0.04 0.97 0.83 1n0sA1 VAL 136 HG23 -0.02 0.01 -0.14 -0.04 0.95 0.76 1n0sA1 LEU 137 H 0.08 0.21 0.08 -0.55 8.37 8.18 1n0sA1 LEU 137 HA 0.07 0.06 0.67 -0.75 4.35 4.40 1n0sA1 LEU 137 HB2 0.07 0.04 0.05 -0.04 1.64 1.76 1n0sA1 LEU 137 HB3 0.05 -0.12 -0.09 -0.04 1.64 1.44 1n0sA1 LEU 137 HG 0.15 0.08 -0.08 -0.04 1.64 1.74 1n0sA1 LEU 137 HD13 0.11 0.02 -0.08 -0.04 0.93 0.93 1n0sA1 LEU 137 HD23 0.13 -0.01 -0.12 -0.04 0.89 0.85 1n0sA1 THR 138 H 0.04 0.22 0.22 -0.55 8.28 8.21 1n0sA1 THR 138 HA 0.01 0.19 0.51 -0.75 4.39 4.35 1n0sA1 THR 138 HB 0.01 -0.05 0.10 -0.04 4.32 4.34 1n0sA1 THR 138 HG23 0.00 0.03 -0.25 -0.04 1.22 0.96 1n0sA1 GLY 139 H 0.01 0.22 0.13 -0.55 8.43 8.25 1n0sA1 GLY 139 HA2 0.01 0.13 0.35 -0.51 4.01 4.00 1n0sA1 GLY 139 HA3 0.02 0.07 0.42 -0.51 4.01 4.01 1n0sA1 GLU 140 H 0.03 0.21 0.23 -0.55 8.60 8.53 1n0sA1 GLU 140 HA 0.03 0.11 0.39 -0.75 4.29 4.06 1n0sA1 GLU 140 HB2 0.06 -0.02 0.14 -0.04 2.09 2.23 1n0sA1 GLU 140 HB3 0.06 0.05 0.03 -0.04 1.99 2.09 1n0sA1 GLU 140 HG2 0.04 0.08 0.07 -0.04 2.34 2.48 1n0sA1 GLU 140 HG3 0.03 -0.03 0.12 -0.04 2.34 2.42 1n0sA1 ALA 141 H 0.05 0.22 -0.10 -0.55 8.40 8.03 1n0sA1 ALA 141 HA 0.06 0.05 0.32 -0.75 4.34 4.03 1n0sA1 ALA 141 HB3 0.12 0.04 0.06 -0.04 1.41 1.60 1n0sA1 LYS 142 H 0.01 0.25 -0.52 -0.55 8.42 7.61 1n0sA1 LYS 142 HA -0.02 0.07 0.26 -0.75 4.32 3.87 1n0sA1 LYS 142 HB2 0.02 -0.07 -0.45 -0.04 1.87 1.33 1n0sA1 LYS 142 HB3 0.01 0.04 -0.23 -0.04 1.79 1.58 1n0sA1 LYS 142 HG2 0.00 0.02 -0.25 -0.04 1.46 1.19 1n0sA1 LYS 142 HG3 0.01 0.01 -0.07 -0.04 1.46 1.38 1n0sA1 LYS 142 HD2 0.01 0.25 -0.07 -0.04 1.69 1.84 1n0sA1 LYS 142 HD3 0.01 -0.16 -0.06 -0.04 1.68 1.42 1n0sA1 LYS 142 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.93 1n0sA1 LYS 142 HE3 -0.00 -0.02 -0.07 -0.04 2.99 2.86 1n0sA1 THR 143 H -0.00 0.31 -0.45 -0.55 8.28 7.58 1n0sA1 THR 143 HA -0.00 0.05 0.33 -0.75 4.39 4.02 1n0sA1 THR 143 HB 0.01 0.12 0.13 -0.04 4.32 4.54 1n0sA1 THR 143 HG23 0.01 -0.01 -0.09 -0.04 1.22 1.09 1n0sA1 ALA 144 H -0.02 0.69 0.01 -0.55 8.40 8.54 1n0sA1 ALA 144 HA 0.02 0.02 0.44 -0.75 4.34 4.07 1n0sA1 ALA 144 HB3 0.02 -0.01 0.08 -0.04 1.41 1.46 1n0sA1 VAL 145 H -0.23 0.63 -0.22 -0.55 8.24 7.87 1n0sA1 VAL 145 HA -0.17 -0.00 0.36 -0.75 4.13 3.57 1n0sA1 VAL 145 HB -0.11 0.07 0.08 -0.04 2.12 2.11 1n0sA1 VAL 145 HG13 0.01 0.00 -0.19 -0.04 0.97 0.75 1n0sA1 VAL 145 HG23 -0.58 0.01 -0.06 -0.04 0.95 0.28 1n0sA1 GLU 146 H -0.02 0.64 -0.02 -0.55 8.60 8.65 1n0sA1 GLU 146 HA 0.04 0.04 0.47 -0.75 4.29 4.09 1n0sA1 GLU 146 HB2 0.00 0.06 0.10 -0.04 2.09 2.21 1n0sA1 GLU 146 HB3 0.01 -0.03 -0.03 -0.04 1.99 1.91 1n0sA1 GLU 146 HG2 0.03 -0.01 0.00 -0.04 2.34 2.33 1n0sA1 GLU 146 HG3 0.02 0.01 0.05 -0.04 2.34 2.37 1n0sA1 ASN 147 H 0.01 0.58 -0.24 -0.55 8.53 8.34 1n0sA1 ASN 147 HA 0.00 0.02 0.38 -0.75 4.76 4.41 1n0sA1 ASN 147 HB2 0.04 0.07 0.18 -0.04 2.88 3.13 1n0sA1 ASN 147 HB3 0.02 -0.04 -0.00 -0.04 2.79 2.72 1n0sA1 ASN 147 HD21 0.01 -0.06 -0.05 -0.04 7.03 6.89 1n0sA1 ASN 147 HD22 0.02 -0.04 -0.07 -0.04 7.74 7.62 1n0sA1 TYR 148 H 0.12 0.59 0.00 -0.55 8.29 8.45 1n0sA1 TYR 148 HA -0.02 -0.00 0.40 -0.75 4.56 4.19 1n0sA1 TYR 148 HB2 0.00 0.01 0.12 -0.04 3.06 3.15 1n0sA1 TYR 148 HB3 -0.03 0.06 0.09 -0.04 2.98 3.07 1n0sA1 TYR 148 HD2 -0.02 0.01 -0.14 -0.04 7.15 6.96 1n0sA1 TYR 148 HE2 -0.08 0.01 -0.06 -0.04 6.85 6.69 1n0sA1 LEU 149 H 0.09 0.57 -0.24 -0.55 8.37 8.24 1n0sA1 LEU 149 HA 0.02 -0.03 0.13 -0.75 4.35 3.72 1n0sA1 LEU 149 HB2 0.06 0.10 0.04 -0.04 1.64 1.79 1n0sA1 LEU 149 HB3 0.06 -0.06 -0.02 -0.04 1.64 1.58 1n0sA1 LEU 149 HG 0.10 0.13 0.01 -0.04 1.64 1.84 1n0sA1 LEU 149 HD13 0.11 -0.02 -0.11 -0.04 0.93 0.87 1n0sA1 LEU 149 HD23 0.08 -0.03 -0.10 -0.04 0.89 0.80 1n0sA1 ILE 150 H -0.04 0.29 -0.57 -0.55 8.25 7.38 1n0sA1 ILE 150 HA -0.03 0.02 0.54 -0.75 4.18 3.96 1n0sA1 ILE 150 HB -0.01 0.44 0.22 -0.04 1.89 2.50 1n0sA1 ILE 150 HG12 0.00 -0.06 -0.01 -0.04 1.49 1.37 1n0sA1 ILE 150 HG13 -0.01 -0.04 0.02 -0.04 1.21 1.14 1n0sA1 ILE 150 HG23 -0.02 -0.02 -0.01 -0.04 0.93 0.84 1n0sA1 ILE 150 HD13 0.02 0.00 -0.08 -0.04 0.88 0.78 1n0sA1 GLY 151 H -0.12 0.66 0.13 -0.55 8.43 8.56 1n0sA1 GLY 151 HA2 -0.09 0.00 0.43 -0.51 4.01 3.84 1n0sA1 GLY 151 HA3 -0.14 -0.06 0.32 -0.51 4.01 3.62 1n0sA1 SER 152 H -0.31 0.33 -0.32 -0.55 8.46 7.62 1n0sA1 SER 152 HA -0.33 0.04 0.20 -0.75 4.49 3.65 1n0sA1 SER 152 HB2 -0.97 0.09 0.06 -0.04 3.95 3.10 1n0sA1 SER 152 HB3 -0.27 0.07 0.08 -0.04 3.93 3.78 1n0sA1 PRO 153 HA -0.08 0.16 0.42 -0.51 4.44 4.42 1n0sA1 PRO 153 HB2 -0.08 0.00 0.04 -0.04 2.28 2.21 1n0sA1 PRO 153 HB3 -0.08 0.03 0.12 -0.04 2.02 2.05 1n0sA1 PRO 153 HG2 -0.11 0.01 0.04 -0.04 2.03 1.94 1n0sA1 PRO 153 HG3 -0.09 0.01 0.08 -0.04 2.03 1.99 1n0sA1 PRO 153 HD2 -0.17 -0.00 0.20 -0.04 3.68 3.67 1n0sA1 PRO 153 HD3 -0.13 0.25 0.25 -0.04 3.65 3.98 1n0sA1 VAL 154 H -0.16 0.02 -0.27 -0.55 8.24 7.28 1n0sA1 VAL 154 HA -0.14 0.13 0.50 -0.75 4.13 3.86 1n0sA1 VAL 154 HB -0.25 -0.06 -0.02 -0.04 2.12 1.75 1n0sA1 VAL 154 HG13 -0.66 -0.01 -0.20 -0.04 0.97 0.07 1n0sA1 VAL 154 HG23 -0.22 -0.01 -0.04 -0.04 0.95 0.64 1n0sA1 VAL 155 H -0.10 0.11 -0.25 -0.55 8.24 7.44 1n0sA1 VAL 155 HA 0.08 0.05 0.46 -0.75 4.13 3.96 1n0sA1 VAL 155 HB -0.03 0.16 0.05 -0.04 2.12 2.27 1n0sA1 VAL 155 HG13 0.08 -0.04 -0.34 -0.04 0.97 0.62 1n0sA1 VAL 155 HG23 -0.02 -0.03 -0.11 -0.04 0.95 0.74 1n0sA1 ASP 156 H 0.31 0.17 0.07 -0.55 8.40 8.40 1n0sA1 ASP 156 HA 0.05 0.20 0.81 -0.75 4.63 4.94 1n0sA1 ASP 156 HB2 0.09 0.12 0.06 -0.04 2.71 2.94 1n0sA1 ASP 156 HB3 0.05 -0.01 0.20 -0.04 2.70 2.90 1n0sA1 SER 157 H 0.05 0.39 -0.01 -0.55 8.46 8.34 1n0sA1 SER 157 HA 0.11 0.05 0.23 -0.75 4.49 4.13 1n0sA1 SER 157 HB2 0.08 -0.05 0.02 -0.04 3.95 3.96 1n0sA1 SER 157 HB3 0.04 0.32 0.05 -0.04 3.93 4.31 1n0sA1 GLN 158 H 0.04 0.06 -0.41 -0.55 8.47 7.61 1n0sA1 GLN 158 HA 0.06 0.14 0.59 -0.75 4.36 4.40 1n0sA1 GLN 158 HB2 0.02 -0.04 0.05 -0.04 2.15 2.13 1n0sA1 GLN 158 HB3 0.01 0.04 -0.09 -0.04 2.02 1.93 1n0sA1 GLN 158 HG2 0.02 0.02 0.03 -0.04 2.40 2.43 1n0sA1 GLN 158 HG3 0.03 0.00 0.04 -0.04 2.39 2.42 1n0sA1 GLN 158 HE21 0.01 -0.00 -0.01 -0.04 6.97 6.93 1n0sA1 GLN 158 HE22 0.02 0.00 -0.01 -0.04 7.69 7.65 1n0sA1 LYS 159 H 0.01 0.40 -0.18 -0.55 8.42 8.10 1n0sA1 LYS 159 HA -0.06 0.15 0.69 -0.75 4.32 4.34 1n0sA1 LYS 159 HB2 -0.36 0.07 0.11 -0.04 1.87 1.66 1n0sA1 LYS 159 HB3 -0.37 0.00 0.16 -0.04 1.79 1.54 1n0sA1 LYS 159 HG2 -0.12 0.02 0.00 -0.04 1.46 1.31 1n0sA1 LYS 159 HG3 -0.09 -0.10 -0.09 -0.04 1.46 1.14 1n0sA1 LYS 159 HD2 -0.12 -0.02 0.02 -0.04 1.69 1.53 1n0sA1 LYS 159 HD3 -0.35 0.02 0.03 -0.04 1.68 1.34 1n0sA1 LYS 159 HE2 -0.10 -0.02 0.01 -0.04 2.99 2.84 1n0sA1 LYS 159 HE3 -0.19 0.01 0.02 -0.04 2.99 2.79 1n0sA1 LEU 160 H 0.06 0.14 -0.57 -0.55 8.37 7.45 1n0sA1 LEU 160 HA 0.06 0.16 0.34 -0.75 4.35 4.16 1n0sA1 LEU 160 HB2 -0.01 0.11 0.01 -0.04 1.64 1.70 1n0sA1 LEU 160 HB3 -0.37 -0.04 -0.14 -0.04 1.64 1.05 1n0sA1 LEU 160 HG 0.16 0.01 -0.15 -0.04 1.64 1.62 1n0sA1 LEU 160 HD13 0.03 0.01 -0.08 -0.04 0.93 0.85 1n0sA1 LEU 160 HD23 0.02 -0.01 -0.32 -0.04 0.89 0.54 1n0sA1 VAL 161 H -0.07 0.73 0.37 -0.55 8.24 8.73 1n0sA1 VAL 161 HA 0.07 0.07 0.75 -0.75 4.13 4.27 1n0sA1 VAL 161 HB -0.02 0.05 0.11 -0.04 2.12 2.22 1n0sA1 VAL 161 HG13 0.18 -0.01 -0.14 -0.04 0.97 0.96 1n0sA1 VAL 161 HG23 -0.09 0.02 -0.08 -0.04 0.95 0.76 1n0sA1 TYR 162 H 0.25 0.14 0.15 -0.55 8.29 8.28 1n0sA1 TYR 162 HA 0.06 0.24 1.00 -0.75 4.56 5.11 1n0sA1 TYR 162 HB2 0.03 -0.07 0.11 -0.04 3.06 3.10 1n0sA1 TYR 162 HB3 0.03 0.07 0.01 -0.04 2.98 3.05 1n0sA1 TYR 162 HD2 0.05 0.06 -0.01 -0.04 7.15 7.22 1n0sA1 TYR 162 HE2 0.05 0.02 -0.07 -0.04 6.85 6.81 1n0sA1 SER 163 H 0.10 0.64 0.30 -0.55 8.46 8.97 1n0sA1 SER 163 HA -0.11 0.04 0.79 -0.75 4.49 4.46 1n0sA1 SER 163 HB2 -0.13 0.11 0.22 -0.04 3.95 4.11 1n0sA1 SER 163 HB3 -0.97 -0.08 0.01 -0.04 3.93 2.84 1n0sA1 ASP 164 H -0.19 0.10 0.34 -0.55 8.40 8.10 1n0sA1 ASP 164 HA 0.01 0.29 1.01 -0.75 4.63 5.18 1n0sA1 ASP 164 HB2 0.00 -0.01 0.13 -0.04 2.71 2.80 1n0sA1 ASP 164 HB3 -0.00 0.08 0.03 -0.04 2.70 2.77 1n0sA1 PHE 165 H -0.56 0.31 0.22 -0.55 8.34 7.75 1n0sA1 PHE 165 HA 0.03 0.05 0.39 -0.75 4.62 4.34 1n0sA1 PHE 165 HB2 -0.19 0.11 0.07 -0.04 3.15 3.10 1n0sA1 PHE 165 HB3 -0.17 -0.03 0.18 -0.04 3.06 3.00 1n0sA1 PHE 165 HD2 0.03 0.03 -0.18 -0.04 7.28 7.12 1n0sA1 PHE 165 HE2 0.31 0.07 0.01 -0.04 7.38 7.73 1n0sA1 PHE 165 HZ 0.35 0.12 -0.22 -0.04 7.32 7.53 1n0sA1 SER 166 H -0.01 -0.04 -0.22 -0.55 8.46 7.63 1n0sA1 SER 166 HA 0.03 0.25 0.45 -0.75 4.49 4.47 1n0sA1 SER 166 HB2 0.01 -0.07 0.15 -0.04 3.95 4.00 1n0sA1 SER 166 HB3 0.01 0.13 0.07 -0.04 3.93 4.09 1n0sA1 GLU 167 H 0.02 0.17 0.17 -0.55 8.60 8.40 1n0sA1 GLU 167 HA 0.03 0.15 0.34 -0.75 4.29 4.05 1n0sA1 GLU 167 HB2 0.01 0.06 0.11 -0.04 2.09 2.23 1n0sA1 GLU 167 HB3 0.01 -0.05 0.18 -0.04 1.99 2.09 1n0sA1 GLU 167 HG2 0.02 -0.01 -0.24 -0.04 2.34 2.07 1n0sA1 GLU 167 HG3 0.02 0.03 -0.07 -0.04 2.34 2.28 1n0sA1 ALA 168 H 0.02 0.01 -0.18 -0.55 8.40 7.70 1n0sA1 ALA 168 HA 0.03 0.15 0.34 -0.75 4.34 4.10 1n0sA1 ALA 168 HB3 0.02 0.00 0.03 -0.04 1.41 1.42 1n0sA1 ALA 169 H 0.02 -0.04 -0.21 -0.55 8.40 7.62 1n0sA1 ALA 169 HA 0.01 0.07 0.44 -0.75 4.34 4.11 1n0sA1 ALA 169 HB3 -0.01 -0.04 0.02 -0.04 1.41 1.33 1n0sA1 CYS 170 H 0.06 0.51 -0.40 -0.55 8.50 8.13 1n0sA1 CYS 170 HA 0.14 0.12 0.56 -0.75 4.58 4.65 1n0sA1 CYS 170 HB2 0.10 0.12 -0.07 -0.04 2.97 3.08 1n0sA1 CYS 170 HB3 0.16 -0.05 0.03 -0.04 2.97 3.07 1n0sA1 LYS 171 H 0.06 0.24 -0.45 -0.55 8.42 7.72 1n0sA1 LYS 171 HA 0.07 -0.01 0.41 -0.75 4.32 4.03 1n0sA1 LYS 171 HB2 0.04 0.17 0.11 -0.04 1.87 2.16 1n0sA1 LYS 171 HB3 0.04 0.04 0.11 -0.04 1.79 1.94 1n0sA1 LYS 171 HG2 0.03 -0.07 -0.05 -0.04 1.46 1.33 1n0sA1 LYS 171 HG3 0.04 0.03 -0.25 -0.04 1.46 1.24 1n0sA1 LYS 171 HD2 0.03 -0.06 -0.02 -0.04 1.69 1.60 1n0sA1 LYS 171 HD3 0.04 0.10 0.02 -0.04 1.68 1.80 1n0sA1 LYS 171 HE2 0.04 0.07 -0.01 -0.04 2.99 3.05 1n0sA1 LYS 171 HE3 0.03 -0.06 -0.00 -0.04 2.99 2.92 1n0sA1 VAL 172 H 0.07 0.10 0.18 -0.55 8.24 8.04 1n0sA1 VAL 172 HA 0.06 0.31 1.05 -0.75 4.13 4.80 1n0sA1 VAL 172 HB 0.08 -0.01 -0.12 -0.04 2.12 2.02 1n0sA1 VAL 172 HG13 0.10 0.01 0.04 -0.04 0.97 1.08 1n0sA1 VAL 172 HG23 0.06 -0.01 -0.01 -0.04 0.95 0.95 1n0sA1 ASN 173 H 0.05 0.72 0.24 -0.55 8.53 8.99 1n0sA1 ASN 173 HA 0.03 0.03 0.27 -0.75 4.76 4.34 1n0sA1 ASN 173 HB2 0.03 -0.05 0.06 -0.04 2.88 2.88 1n0sA1 ASN 173 HB3 0.03 0.27 -0.03 -0.04 2.79 3.02 1n0sA1 ASN 173 HD21 0.03 -0.01 -0.07 -0.04 7.03 6.93 1n0sA1 ASN 173 HD22 0.02 -0.02 -0.04 -0.04 7.74 7.66