============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TYR 16 0.840 7.236 -3.224 -11.586 -99.200 -91.000 PHE 19 1.000 -5.862 -2.532 -1.597 -99.200 -91.000 TYR 25 0.840 -6.360 2.238 16.391 -99.200 -91.000 PHE 35 1.000 3.730 -5.812 6.181 -99.200 -91.000 PHE 36 1.000 5.379 -3.364 2.047 -99.200 -91.000 PHE 59 1.000 -8.738 3.539 1.283 -99.200 -91.000 TYR 61 0.840 -3.959 2.748 -2.132 -99.200 -91.000 PHE 64 1.000 7.149 -2.137 -2.520 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wi8A16 GLY 81 HA2 0.01 0.00 0.13 -0.51 4.01 3.63 1wi8A16 GLY 81 HA3 0.01 -0.11 0.23 -0.51 4.01 3.63 1wi8A16 SER 82 H 0.01 0.09 0.10 -0.55 8.46 8.11 1wi8A16 SER 82 HA 0.01 -0.03 0.32 -0.75 4.49 4.03 1wi8A16 SER 82 HB2 0.01 0.30 0.14 -0.04 3.95 4.35 1wi8A16 SER 82 HB3 0.00 -0.06 0.20 -0.04 3.93 4.04 1wi8A16 SER 83 H 0.01 0.14 -0.04 -0.55 8.46 8.02 1wi8A16 SER 83 HA 0.01 0.09 0.51 -0.75 4.49 4.34 1wi8A16 SER 83 HB2 0.01 0.20 -0.36 -0.04 3.95 3.76 1wi8A16 SER 83 HB3 0.01 -0.03 -0.17 -0.04 3.93 3.69 1wi8A16 GLY 84 H 0.01 0.28 0.17 -0.55 8.43 8.34 1wi8A16 GLY 84 HA2 0.01 0.06 0.34 -0.51 4.01 3.92 1wi8A16 GLY 84 HA3 0.01 0.10 0.40 -0.51 4.01 4.01 1wi8A16 SER 85 H 0.02 0.19 0.15 -0.55 8.46 8.27 1wi8A16 SER 85 HA 0.01 0.19 0.93 -0.75 4.49 4.86 1wi8A16 SER 85 HB2 0.02 0.01 0.10 -0.04 3.95 4.04 1wi8A16 SER 85 HB3 0.02 -0.00 -0.08 -0.04 3.93 3.83 1wi8A16 SER 86 H 0.01 0.26 0.09 -0.55 8.46 8.28 1wi8A16 SER 86 HA 0.01 0.09 0.82 -0.75 4.49 4.66 1wi8A16 SER 86 HB2 0.01 0.01 0.00 -0.04 3.95 3.92 1wi8A16 SER 86 HB3 0.01 0.05 -0.21 -0.04 3.93 3.74 1wi8A16 GLY 87 H 0.01 0.09 0.13 -0.55 8.43 8.11 1wi8A16 GLY 87 HA2 0.01 0.05 0.31 -0.51 4.01 3.86 1wi8A16 GLY 87 HA3 0.01 0.22 0.93 -0.51 4.01 4.66 1wi8A16 SER 88 H 0.01 -0.03 0.12 -0.55 8.46 8.01 1wi8A16 SER 88 HA 0.01 0.10 0.51 -0.75 4.49 4.36 1wi8A16 SER 88 HB2 0.03 0.05 0.05 -0.04 3.95 4.04 1wi8A16 SER 88 HB3 0.02 -0.02 0.05 -0.04 3.93 3.95 1wi8A16 ARG 89 H 0.02 0.12 0.17 -0.55 8.46 8.22 1wi8A16 ARG 89 HA 0.02 0.09 0.66 -0.75 4.34 4.36 1wi8A16 ARG 89 HB2 0.01 -0.03 0.19 -0.04 1.90 2.03 1wi8A16 ARG 89 HB3 0.02 0.04 -0.03 -0.04 1.80 1.79 1wi8A16 ARG 89 HG2 0.01 0.01 0.02 -0.04 1.67 1.68 1wi8A16 ARG 89 HG3 0.01 0.04 -0.01 -0.04 1.67 1.67 1wi8A16 ARG 89 HD2 0.01 -0.01 0.03 -0.04 3.22 3.20 1wi8A16 ARG 89 HD3 0.01 0.00 -0.00 -0.04 3.22 3.19 1wi8A16 LEU 90 H 0.02 0.18 0.19 -0.55 8.37 8.21 1wi8A16 LEU 90 HA 0.04 0.21 0.92 -0.75 4.35 4.77 1wi8A16 LEU 90 HB2 0.01 0.03 0.02 -0.04 1.64 1.66 1wi8A16 LEU 90 HB3 0.01 -0.02 -0.10 -0.04 1.64 1.50 1wi8A16 LEU 90 HG 0.01 -0.07 -0.05 -0.04 1.64 1.50 1wi8A16 LEU 90 HD13 0.01 -0.02 -0.50 -0.04 0.93 0.38 1wi8A16 LEU 90 HD23 -0.02 -0.01 -0.06 -0.04 0.89 0.76 1wi8A16 PRO 91 HA 0.09 0.01 0.48 -0.51 4.44 4.50 1wi8A16 PRO 91 HB2 0.32 0.19 -0.02 -0.04 2.28 2.73 1wi8A16 PRO 91 HB3 0.14 0.06 0.15 -0.04 2.02 2.32 1wi8A16 PRO 91 HG2 0.23 -0.02 0.10 -0.04 2.03 2.30 1wi8A16 PRO 91 HG3 0.23 -0.01 0.15 -0.04 2.03 2.36 1wi8A16 PRO 91 HD2 0.05 0.06 0.19 -0.04 3.68 3.94 1wi8A16 PRO 91 HD3 0.09 0.18 0.22 -0.04 3.65 4.10 1wi8A16 LYS 92 H 0.08 0.12 0.24 -0.55 8.42 8.31 1wi8A16 LYS 92 HA 0.08 0.08 0.48 -0.75 4.32 4.20 1wi8A16 LYS 92 HB2 0.05 -0.03 0.17 -0.04 1.87 2.01 1wi8A16 LYS 92 HB3 0.05 -0.01 0.03 -0.04 1.79 1.82 1wi8A16 LYS 92 HG2 0.03 -0.03 0.05 -0.04 1.46 1.47 1wi8A16 LYS 92 HG3 0.03 0.01 0.03 -0.04 1.46 1.49 1wi8A16 LYS 92 HD2 0.04 0.23 0.17 -0.04 1.69 2.10 1wi8A16 LYS 92 HD3 0.03 -0.04 0.13 -0.04 1.68 1.76 1wi8A16 LYS 92 HE2 0.02 -0.04 0.04 -0.04 2.99 2.97 1wi8A16 LYS 92 HE3 0.02 -0.03 0.04 -0.04 2.99 2.98 1wi8A16 SER 93 H 0.08 0.05 0.04 -0.55 8.46 8.08 1wi8A16 SER 93 HA 0.08 0.19 0.91 -0.75 4.49 4.92 1wi8A16 SER 93 HB2 -0.03 0.05 0.09 -0.04 3.95 4.02 1wi8A16 SER 93 HB3 0.02 -0.07 -0.03 -0.04 3.93 3.80 1wi8A16 PRO 94 HA -1.13 0.11 0.11 -0.51 4.44 3.01 1wi8A16 PRO 94 HB2 -0.29 0.03 0.04 -0.04 2.28 2.01 1wi8A16 PRO 94 HB3 -0.72 0.01 0.03 -0.04 2.02 1.29 1wi8A16 PRO 94 HG2 -0.13 0.03 0.02 -0.04 2.03 1.91 1wi8A16 PRO 94 HG3 -0.10 0.02 0.07 -0.04 2.03 1.97 1wi8A16 PRO 94 HD2 -0.07 0.07 0.21 -0.04 3.68 3.85 1wi8A16 PRO 94 HD3 -0.03 0.14 0.16 -0.04 3.65 3.88 1wi8A16 PRO 95 HA -0.31 0.06 0.35 -0.51 4.44 4.03 1wi8A16 PRO 95 HB2 -0.06 0.04 0.02 -0.04 2.28 2.23 1wi8A16 PRO 95 HB3 -0.08 0.02 0.12 -0.04 2.02 2.04 1wi8A16 PRO 95 HG2 -0.06 0.04 -0.00 -0.04 2.03 1.97 1wi8A16 PRO 95 HG3 -0.05 0.01 0.07 -0.04 2.03 2.01 1wi8A16 PRO 95 HD2 -0.08 0.14 0.31 -0.04 3.68 4.00 1wi8A16 PRO 95 HD3 -0.09 0.05 0.20 -0.04 3.65 3.78 1wi8A16 TYR 96 H -0.02 0.25 0.16 -0.55 8.29 8.12 1wi8A16 TYR 96 HA 0.05 0.25 0.98 -0.75 4.56 5.08 1wi8A16 TYR 96 HB2 0.10 -0.05 -0.01 -0.04 3.06 3.06 1wi8A16 TYR 96 HB3 0.09 0.02 -0.05 -0.04 2.98 3.00 1wi8A16 TYR 96 HD2 0.04 0.02 -0.24 -0.04 7.15 6.93 1wi8A16 TYR 96 HE2 0.01 0.08 -0.40 -0.04 6.85 6.50 1wi8A16 THR 97 H 0.18 0.27 0.17 -0.55 8.28 8.36 1wi8A16 THR 97 HA 0.09 0.22 1.09 -0.75 4.39 5.04 1wi8A16 THR 97 HB 0.10 -0.01 0.04 -0.04 4.32 4.41 1wi8A16 THR 97 HG23 0.11 0.02 -0.10 -0.04 1.22 1.20 1wi8A16 ALA 98 H 0.07 0.42 0.31 -0.55 8.40 8.66 1wi8A16 ALA 98 HA 0.19 0.20 1.04 -0.75 4.34 5.02 1wi8A16 ALA 98 HB3 0.21 0.00 0.00 -0.04 1.41 1.58 1wi8A16 PHE 99 H 0.28 0.62 0.41 -0.55 8.34 9.10 1wi8A16 PHE 99 HA -0.04 0.21 1.08 -0.75 4.62 5.12 1wi8A16 PHE 99 HB2 0.13 -0.10 -0.04 -0.04 3.15 3.10 1wi8A16 PHE 99 HB3 0.07 0.09 0.03 -0.04 3.06 3.21 1wi8A16 PHE 99 HD2 -0.04 -0.07 -0.16 -0.04 7.28 6.97 1wi8A16 PHE 99 HE2 0.02 -0.06 -0.12 -0.04 7.38 7.17 1wi8A16 PHE 99 HZ 0.07 -0.04 -0.04 -0.04 7.32 7.26 1wi8A16 LEU 100 H -1.03 0.50 0.43 -0.55 8.37 7.72 1wi8A16 LEU 100 HA -0.29 0.47 1.08 -0.75 4.35 4.87 1wi8A16 LEU 100 HB2 -0.34 -0.16 0.15 -0.04 1.64 1.25 1wi8A16 LEU 100 HB3 -0.24 0.05 -0.02 -0.04 1.64 1.40 1wi8A16 LEU 100 HG 0.03 -0.04 -0.47 -0.04 1.64 1.11 1wi8A16 LEU 100 HD13 0.06 -0.04 -0.21 -0.04 0.93 0.70 1wi8A16 LEU 100 HD23 0.18 0.02 -0.17 -0.04 0.89 0.87 1wi8A16 GLY 101 H -0.21 0.29 0.31 -0.55 8.43 8.28 1wi8A16 GLY 101 HA2 -0.19 0.30 1.08 -0.51 4.01 4.69 1wi8A16 GLY 101 HA3 0.00 0.02 0.40 -0.51 4.01 3.91 1wi8A16 ASN 102 H -0.00 0.17 0.23 -0.55 8.53 8.39 1wi8A16 ASN 102 HA -0.03 0.01 0.39 -0.75 4.76 4.37 1wi8A16 ASN 102 HB2 0.00 -0.10 0.06 -0.04 2.88 2.80 1wi8A16 ASN 102 HB3 -0.03 0.36 0.27 -0.04 2.79 3.34 1wi8A16 ASN 102 HD21 -0.03 0.67 0.28 -0.04 7.03 7.91 1wi8A16 ASN 102 HD22 -0.02 -0.14 0.09 -0.04 7.74 7.63 1wi8A16 LEU 103 H -0.11 0.08 -0.30 -0.55 8.37 7.50 1wi8A16 LEU 103 HA -0.16 0.22 0.49 -0.75 4.35 4.14 1wi8A16 LEU 103 HB2 -0.16 -0.11 -0.27 -0.04 1.64 1.06 1wi8A16 LEU 103 HB3 -0.15 0.05 -0.25 -0.04 1.64 1.25 1wi8A16 LEU 103 HG -0.21 0.08 -0.37 -0.04 1.64 1.09 1wi8A16 LEU 103 HD13 -0.19 -0.03 -0.32 -0.04 0.93 0.35 1wi8A16 LEU 103 HD23 -0.24 0.01 -0.12 -0.04 0.89 0.50 1wi8A16 PRO 104 HA -0.06 0.06 0.41 -0.51 4.44 4.33 1wi8A16 PRO 104 HB2 -0.21 -0.10 -0.09 -0.04 2.28 1.84 1wi8A16 PRO 104 HB3 -0.12 0.04 0.10 -0.04 2.02 1.99 1wi8A16 PRO 104 HG2 -0.18 -0.05 -0.02 -0.04 2.03 1.73 1wi8A16 PRO 104 HG3 -0.18 0.15 0.07 -0.04 2.03 2.03 1wi8A16 PRO 104 HD2 -0.20 0.06 0.11 -0.04 3.68 3.61 1wi8A16 PRO 104 HD3 -0.17 0.31 0.13 -0.04 3.65 3.87 1wi8A16 TYR 105 H 0.09 0.19 0.17 -0.55 8.29 8.19 1wi8A16 TYR 105 HA -0.07 0.07 0.32 -0.75 4.56 4.12 1wi8A16 TYR 105 HB2 -0.05 -0.05 0.14 -0.04 3.06 3.06 1wi8A16 TYR 105 HB3 -0.05 0.03 0.16 -0.04 2.98 3.09 1wi8A16 TYR 105 HD2 -0.04 0.03 -0.15 -0.04 7.15 6.95 1wi8A16 TYR 105 HE2 -0.03 0.01 -0.09 -0.04 6.85 6.71 1wi8A16 ASP 106 H -0.65 -0.06 -0.81 -0.55 8.40 6.33 1wi8A16 ASP 106 HA -0.36 0.22 0.63 -0.75 4.63 4.36 1wi8A16 ASP 106 HB2 -1.17 -0.03 -0.03 -0.04 2.71 1.44 1wi8A16 ASP 106 HB3 -0.44 -0.02 0.02 -0.04 2.70 2.22 1wi8A16 VAL 107 H -0.17 0.41 -0.55 -0.55 8.24 7.39 1wi8A16 VAL 107 HA -0.15 -0.04 0.60 -0.75 4.13 3.79 1wi8A16 VAL 107 HB -0.16 0.04 0.01 -0.04 2.12 1.97 1wi8A16 VAL 107 HG13 -0.10 0.00 -0.09 -0.04 0.97 0.74 1wi8A16 VAL 107 HG23 -0.14 -0.01 -0.20 -0.04 0.95 0.56 1wi8A16 THR 108 H -0.09 0.11 0.19 -0.55 8.28 7.94 1wi8A16 THR 108 HA -0.04 0.34 0.88 -0.75 4.39 4.82 1wi8A16 THR 108 HB -0.03 -0.07 0.14 -0.04 4.32 4.33 1wi8A16 THR 108 HG23 -0.06 0.08 -0.20 -0.04 1.22 1.01 1wi8A16 GLU 109 H -0.01 0.26 0.15 -0.55 8.60 8.45 1wi8A16 GLU 109 HA 0.01 0.13 0.39 -0.75 4.29 4.07 1wi8A16 GLU 109 HB2 0.01 0.00 0.17 -0.04 2.09 2.23 1wi8A16 GLU 109 HB3 0.02 0.03 -0.02 -0.04 1.99 1.97 1wi8A16 GLU 109 HG2 0.02 0.00 0.04 -0.04 2.34 2.36 1wi8A16 GLU 109 HG3 0.01 0.04 0.02 -0.04 2.34 2.37 1wi8A16 GLU 110 H -0.00 0.13 -0.11 -0.55 8.60 8.07 1wi8A16 GLU 110 HA 0.02 0.09 0.36 -0.75 4.29 4.00 1wi8A16 GLU 110 HB2 -0.01 0.00 0.01 -0.04 2.09 2.05 1wi8A16 GLU 110 HB3 0.00 0.07 0.02 -0.04 1.99 2.04 1wi8A16 GLU 110 HG2 0.01 0.05 0.03 -0.04 2.34 2.39 1wi8A16 GLU 110 HG3 0.00 -0.09 0.06 -0.04 2.34 2.28 1wi8A16 SER 111 H -0.02 0.11 -0.56 -0.55 8.46 7.43 1wi8A16 SER 111 HA -0.01 0.10 0.47 -0.75 4.49 4.29 1wi8A16 SER 111 HB2 -0.08 0.13 0.14 -0.04 3.95 4.10 1wi8A16 SER 111 HB3 -0.11 0.05 -0.01 -0.04 3.93 3.82 1wi8A16 ILE 112 H -0.01 0.32 -0.14 -0.55 8.25 7.87 1wi8A16 ILE 112 HA -0.03 0.11 0.39 -0.75 4.18 3.90 1wi8A16 ILE 112 HB 0.06 0.03 0.11 -0.04 1.89 2.05 1wi8A16 ILE 112 HG12 -0.04 0.14 -0.05 -0.04 1.49 1.50 1wi8A16 ILE 112 HG13 0.01 -0.01 -0.15 -0.04 1.21 1.01 1wi8A16 ILE 112 HG23 0.23 0.00 -0.19 -0.04 0.93 0.93 1wi8A16 ILE 112 HD13 -0.10 0.01 -0.13 -0.04 0.88 0.62 1wi8A16 LYS 113 H 0.07 0.62 -0.05 -0.55 8.42 8.51 1wi8A16 LYS 113 HA 0.17 0.05 0.30 -0.75 4.32 4.09 1wi8A16 LYS 113 HB2 0.06 0.03 0.07 -0.04 1.87 1.98 1wi8A16 LYS 113 HB3 0.07 -0.00 -0.04 -0.04 1.79 1.78 1wi8A16 LYS 113 HG2 0.08 -0.02 -0.05 -0.04 1.46 1.43 1wi8A16 LYS 113 HG3 0.06 0.17 0.00 -0.04 1.46 1.65 1wi8A16 LYS 113 HD2 0.03 -0.05 -0.11 -0.04 1.69 1.53 1wi8A16 LYS 113 HD3 0.05 0.02 -0.05 -0.04 1.68 1.65 1wi8A16 LYS 113 HE2 0.04 0.03 -0.07 -0.04 2.99 2.96 1wi8A16 LYS 113 HE3 0.04 -0.03 -0.06 -0.04 2.99 2.89 1wi8A16 GLU 114 H 0.06 0.37 -0.29 -0.55 8.60 8.19 1wi8A16 GLU 114 HA 0.05 0.03 0.47 -0.75 4.29 4.08 1wi8A16 GLU 114 HB2 0.04 0.08 0.12 -0.04 2.09 2.29 1wi8A16 GLU 114 HB3 0.03 -0.03 0.05 -0.04 1.99 2.00 1wi8A16 GLU 114 HG2 0.02 -0.06 0.03 -0.04 2.34 2.30 1wi8A16 GLU 114 HG3 0.03 0.05 0.12 -0.04 2.34 2.50 1wi8A16 PHE 115 H 0.10 0.34 -0.39 -0.55 8.34 7.83 1wi8A16 PHE 115 HA -0.13 0.01 0.42 -0.75 4.62 4.17 1wi8A16 PHE 115 HB2 -0.20 0.05 0.15 -0.04 3.15 3.11 1wi8A16 PHE 115 HB3 -0.41 0.03 0.14 -0.04 3.06 2.79 1wi8A16 PHE 115 HD2 -0.80 -0.04 -0.06 -0.04 7.28 6.34 1wi8A16 PHE 115 HE2 -0.22 0.01 -0.14 -0.04 7.38 6.99 1wi8A16 PHE 115 HZ -0.10 0.21 0.06 -0.04 7.32 7.45 1wi8A16 PHE 116 H 0.11 0.27 -0.61 -0.55 8.34 7.56 1wi8A16 PHE 116 HA -0.12 0.19 0.80 -0.75 4.62 4.73 1wi8A16 PHE 116 HB2 0.17 0.09 -0.01 -0.04 3.15 3.36 1wi8A16 PHE 116 HB3 0.22 -0.14 0.05 -0.04 3.06 3.15 1wi8A16 PHE 116 HD2 0.07 0.02 -0.08 -0.04 7.28 7.25 1wi8A16 PHE 116 HE2 0.14 -0.02 -0.11 -0.04 7.38 7.36 1wi8A16 PHE 116 HZ 0.28 0.01 -0.16 -0.04 7.32 7.41 1wi8A16 ARG 117 H 0.04 0.30 -0.46 -0.55 8.46 7.79 1wi8A16 ARG 117 HA 0.07 -0.01 0.38 -0.75 4.34 4.02 1wi8A16 ARG 117 HB2 0.02 0.14 0.23 -0.04 1.90 2.24 1wi8A16 ARG 117 HB3 -0.00 -0.00 0.03 -0.04 1.80 1.79 1wi8A16 ARG 117 HG2 0.03 -0.09 0.09 -0.04 1.67 1.66 1wi8A16 ARG 117 HG3 0.01 -0.02 0.04 -0.04 1.67 1.66 1wi8A16 ARG 117 HD2 -0.00 0.01 -0.12 -0.04 3.22 3.07 1wi8A16 ARG 117 HD3 0.01 0.06 -0.42 -0.04 3.22 2.82 1wi8A16 GLY 118 H 0.04 0.10 0.13 -0.55 8.43 8.15 1wi8A16 GLY 118 HA2 0.01 -0.05 0.39 -0.51 4.01 3.84 1wi8A16 GLY 118 HA3 -0.00 0.15 0.64 -0.51 4.01 4.29 1wi8A16 LEU 119 H 0.04 0.72 -0.54 -0.55 8.37 8.04 1wi8A16 LEU 119 HA -0.07 -0.04 0.54 -0.75 4.35 4.03 1wi8A16 LEU 119 HB2 0.03 0.07 -0.05 -0.04 1.64 1.65 1wi8A16 LEU 119 HB3 -0.37 -0.21 0.04 -0.04 1.64 1.06 1wi8A16 LEU 119 HG 0.01 0.37 -0.03 -0.04 1.64 1.95 1wi8A16 LEU 119 HD13 -0.12 -0.00 -0.02 -0.04 0.93 0.75 1wi8A16 LEU 119 HD23 -0.14 -0.04 -0.10 -0.04 0.89 0.56 1wi8A16 ASN 120 H -0.03 0.01 0.16 -0.55 8.53 8.13 1wi8A16 ASN 120 HA 0.08 0.18 0.64 -0.75 4.76 4.90 1wi8A16 ASN 120 HB2 0.05 -0.24 0.27 -0.04 2.88 2.92 1wi8A16 ASN 120 HB3 0.06 0.08 0.04 -0.04 2.79 2.93 1wi8A16 ASN 120 HD21 0.03 -0.05 0.02 -0.04 7.03 6.99 1wi8A16 ASN 120 HD22 0.01 0.05 0.02 -0.04 7.74 7.78 1wi8A16 ILE 121 H 0.12 0.28 0.18 -0.55 8.25 8.28 1wi8A16 ILE 121 HA 0.14 0.22 0.94 -0.75 4.18 4.73 1wi8A16 ILE 121 HB 0.18 0.08 -0.07 -0.04 1.89 2.04 1wi8A16 ILE 121 HG12 -0.08 -0.16 -0.04 -0.04 1.49 1.17 1wi8A16 ILE 121 HG13 -0.38 0.08 -0.00 -0.04 1.21 0.87 1wi8A16 ILE 121 HG23 0.07 -0.02 -0.15 -0.04 0.93 0.79 1wi8A16 ILE 121 HD13 0.06 -0.00 -0.17 -0.04 0.88 0.73 1wi8A16 SER 122 H -0.03 0.75 0.31 -0.55 8.46 8.94 1wi8A16 SER 122 HA 0.02 0.16 0.75 -0.75 4.49 4.67 1wi8A16 SER 122 HB2 0.03 -0.02 -0.13 -0.04 3.95 3.78 1wi8A16 SER 122 HB3 -0.01 -0.02 -0.04 -0.04 3.93 3.82 1wi8A16 ALA 123 H -0.06 0.21 0.23 -0.55 8.40 8.23 1wi8A16 ALA 123 HA 0.00 0.10 0.40 -0.75 4.34 4.09 1wi8A16 ALA 123 HB3 -0.01 0.05 -0.04 -0.04 1.41 1.37 1wi8A16 VAL 124 H 0.01 0.21 0.13 -0.55 8.24 8.05 1wi8A16 VAL 124 HA 0.01 0.17 1.09 -0.75 4.13 4.64 1wi8A16 VAL 124 HB 0.03 -0.04 0.11 -0.04 2.12 2.18 1wi8A16 VAL 124 HG13 0.05 0.02 -0.18 -0.04 0.97 0.82 1wi8A16 VAL 124 HG23 0.07 -0.01 -0.19 -0.04 0.95 0.77 1wi8A16 ARG 125 H 0.06 0.71 0.38 -0.55 8.46 9.05 1wi8A16 ARG 125 HA 0.06 0.10 0.89 -0.75 4.34 4.63 1wi8A16 ARG 125 HB2 0.19 0.11 0.21 -0.04 1.90 2.37 1wi8A16 ARG 125 HB3 0.15 -0.01 0.01 -0.04 1.80 1.91 1wi8A16 ARG 125 HG2 0.03 -0.08 -0.26 -0.04 1.67 1.32 1wi8A16 ARG 125 HG3 0.03 -0.02 -0.11 -0.04 1.67 1.53 1wi8A16 ARG 125 HD2 0.03 0.01 -0.05 -0.04 3.22 3.17 1wi8A16 ARG 125 HD3 0.03 0.06 -0.07 -0.04 3.22 3.21 1wi8A16 LEU 126 H 0.07 0.18 0.06 -0.55 8.37 8.13 1wi8A16 LEU 126 HA 0.07 0.21 0.92 -0.75 4.35 4.80 1wi8A16 LEU 126 HB2 0.02 -0.05 0.09 -0.04 1.64 1.67 1wi8A16 LEU 126 HB3 0.01 0.11 0.02 -0.04 1.64 1.74 1wi8A16 LEU 126 HG 0.03 -0.08 -0.59 -0.04 1.64 0.95 1wi8A16 LEU 126 HD13 -0.01 0.02 -0.28 -0.04 0.93 0.61 1wi8A16 LEU 126 HD23 -0.03 0.03 -0.08 -0.04 0.89 0.78 1wi8A16 PRO 127 HA 0.10 0.03 0.50 -0.51 4.44 4.57 1wi8A16 PRO 127 HB2 0.29 0.04 -0.02 -0.04 2.28 2.56 1wi8A16 PRO 127 HB3 0.23 0.00 0.09 -0.04 2.02 2.29 1wi8A16 PRO 127 HG2 0.34 -0.01 0.17 -0.04 2.03 2.49 1wi8A16 PRO 127 HG3 0.65 0.01 0.04 -0.04 2.03 2.68 1wi8A16 PRO 127 HD2 0.18 0.24 0.28 -0.04 3.68 4.34 1wi8A16 PRO 127 HD3 0.29 0.02 -0.11 -0.04 3.65 3.80 1wi8A16 ARG 128 H 0.05 0.12 0.23 -0.55 8.46 8.32 1wi8A16 ARG 128 HA -0.01 0.08 1.01 -0.75 4.34 4.67 1wi8A16 ARG 128 HB2 0.02 -0.09 0.10 -0.04 1.90 1.89 1wi8A16 ARG 128 HB3 0.01 0.23 0.15 -0.04 1.80 2.14 1wi8A16 ARG 128 HG2 0.01 0.15 0.09 -0.04 1.67 1.88 1wi8A16 ARG 128 HG3 0.00 0.03 -0.13 -0.04 1.67 1.53 1wi8A16 ARG 128 HD2 0.03 -0.22 0.15 -0.04 3.22 3.14 1wi8A16 ARG 128 HD3 0.02 -0.07 0.08 -0.04 3.22 3.22 1wi8A16 GLU 129 H -0.01 0.31 -0.00 -0.55 8.60 8.35 1wi8A16 GLU 129 HA 0.02 0.06 0.40 -0.75 4.29 4.01 1wi8A16 GLU 129 HB2 -0.01 0.31 0.01 -0.04 2.09 2.36 1wi8A16 GLU 129 HB3 -0.00 -0.18 0.01 -0.04 1.99 1.78 1wi8A16 GLU 129 HG2 -0.04 -0.02 -0.14 -0.04 2.34 2.10 1wi8A16 GLU 129 HG3 -0.04 -0.00 -0.42 -0.04 2.34 1.83 1wi8A16 PRO 130 HA 0.02 0.14 0.37 -0.51 4.44 4.46 1wi8A16 PRO 130 HB2 0.02 0.04 -0.02 -0.04 2.28 2.27 1wi8A16 PRO 130 HB3 0.03 0.05 0.09 -0.04 2.02 2.15 1wi8A16 PRO 130 HG2 0.02 -0.10 0.14 -0.04 2.03 2.04 1wi8A16 PRO 130 HG3 0.03 0.08 0.09 -0.04 2.03 2.18 1wi8A16 PRO 130 HD2 0.02 0.05 0.20 -0.04 3.68 3.90 1wi8A16 PRO 130 HD3 0.04 0.20 0.18 -0.04 3.65 4.03 1wi8A16 SER 131 H 0.01 0.08 -0.03 -0.55 8.46 7.97 1wi8A16 SER 131 HA 0.00 0.13 0.49 -0.75 4.49 4.36 1wi8A16 SER 131 HB2 0.00 -0.01 0.08 -0.04 3.95 3.99 1wi8A16 SER 131 HB3 -0.00 -0.03 0.04 -0.04 3.93 3.89 1wi8A16 ASN 132 H -0.00 -0.01 -0.26 -0.55 8.53 7.72 1wi8A16 ASN 132 HA -0.01 0.22 0.84 -0.75 4.76 5.06 1wi8A16 ASN 132 HB2 -0.02 -0.01 0.08 -0.04 2.88 2.89 1wi8A16 ASN 132 HB3 -0.02 -0.15 0.04 -0.04 2.79 2.62 1wi8A16 ASN 132 HD21 -0.03 -0.03 0.02 -0.04 7.03 6.96 1wi8A16 ASN 132 HD22 -0.03 0.02 -0.03 -0.04 7.74 7.66 1wi8A16 PRO 133 HA 0.01 0.21 0.35 -0.51 4.44 4.50 1wi8A16 PRO 133 HB2 0.01 0.00 -0.02 -0.04 2.28 2.22 1wi8A16 PRO 133 HB3 0.01 0.07 0.05 -0.04 2.02 2.11 1wi8A16 PRO 133 HG2 0.00 -0.05 0.06 -0.04 2.03 2.01 1wi8A16 PRO 133 HG3 0.00 0.05 0.06 -0.04 2.03 2.10 1wi8A16 PRO 133 HD2 -0.00 -0.01 0.28 -0.04 3.68 3.90 1wi8A16 PRO 133 HD3 0.00 0.41 -0.01 -0.04 3.65 4.01 1wi8A16 GLU 134 H 0.00 -0.01 -0.20 -0.55 8.60 7.84 1wi8A16 GLU 134 HA 0.02 0.11 0.55 -0.75 4.29 4.22 1wi8A16 GLU 134 HB2 0.00 -0.11 0.11 -0.04 2.09 2.05 1wi8A16 GLU 134 HB3 0.04 0.03 -0.03 -0.04 1.99 1.99 1wi8A16 GLU 134 HG2 0.01 -0.03 0.02 -0.04 2.34 2.30 1wi8A16 GLU 134 HG3 0.01 -0.01 0.01 -0.04 2.34 2.31 1wi8A16 ARG 135 H 0.00 -0.11 -0.09 -0.55 8.46 7.71 1wi8A16 ARG 135 HA 0.09 0.08 0.37 -0.75 4.34 4.12 1wi8A16 ARG 135 HB2 -0.02 -0.06 0.06 -0.04 1.90 1.84 1wi8A16 ARG 135 HB3 -0.02 0.06 0.10 -0.04 1.80 1.90 1wi8A16 ARG 135 HG2 -0.09 0.01 0.07 -0.04 1.67 1.63 1wi8A16 ARG 135 HG3 -0.09 -0.05 0.04 -0.04 1.67 1.54 1wi8A16 ARG 135 HD2 -0.06 -0.02 0.03 -0.04 3.22 3.12 1wi8A16 ARG 135 HD3 -0.06 0.07 0.06 -0.04 3.22 3.25 1wi8A16 LEU 136 H 0.00 0.11 0.19 -0.55 8.37 8.12 1wi8A16 LEU 136 HA -0.05 0.20 0.98 -0.75 4.35 4.72 1wi8A16 LEU 136 HB2 -0.05 -0.07 -0.04 -0.04 1.64 1.44 1wi8A16 LEU 136 HB3 -0.12 -0.08 -0.02 -0.04 1.64 1.39 1wi8A16 LEU 136 HG -0.06 -0.03 -0.09 -0.04 1.64 1.42 1wi8A16 LEU 136 HD13 -0.03 0.03 -0.02 -0.04 0.93 0.87 1wi8A16 LEU 136 HD23 0.02 0.08 -0.19 -0.04 0.89 0.76 1wi8A16 LYS 137 H -0.19 0.39 0.11 -0.55 8.42 8.17 1wi8A16 LYS 137 HA -0.20 0.03 0.34 -0.75 4.32 3.73 1wi8A16 LYS 137 HB2 -1.39 -0.07 0.11 -0.04 1.87 0.48 1wi8A16 LYS 137 HB3 -0.77 0.01 -0.01 -0.04 1.79 0.97 1wi8A16 LYS 137 HG2 -0.09 -0.05 -0.36 -0.04 1.46 0.92 1wi8A16 LYS 137 HG3 0.10 0.01 -0.20 -0.04 1.46 1.33 1wi8A16 LYS 137 HD2 0.16 -0.02 -0.06 -0.04 1.69 1.73 1wi8A16 LYS 137 HD3 0.02 -0.09 -0.16 -0.04 1.68 1.40 1wi8A16 LYS 137 HE2 0.10 -0.07 -0.02 -0.04 2.99 2.96 1wi8A16 LYS 137 HE3 0.12 0.25 -0.17 -0.04 2.99 3.16 1wi8A16 GLY 138 H -0.55 0.07 -0.06 -0.55 8.43 7.34 1wi8A16 GLY 138 HA2 -0.19 0.05 0.18 -0.51 4.01 3.55 1wi8A16 GLY 138 HA3 -0.20 0.21 0.86 -0.51 4.01 4.37 1wi8A16 PHE 139 H -0.83 -0.01 0.13 -0.55 8.34 7.08 1wi8A16 PHE 139 HA -0.31 0.38 1.02 -0.75 4.62 4.95 1wi8A16 PHE 139 HB2 -0.16 0.02 -0.02 -0.04 3.15 2.95 1wi8A16 PHE 139 HB3 0.16 0.05 -0.00 -0.04 3.06 3.23 1wi8A16 PHE 139 HD2 0.18 0.05 -0.09 -0.04 7.28 7.38 1wi8A16 PHE 139 HE2 0.12 0.02 -0.06 -0.04 7.38 7.42 1wi8A16 PHE 139 HZ 0.09 0.02 -0.05 -0.04 7.32 7.33 1wi8A16 GLY 140 H -0.55 0.58 0.30 -0.55 8.43 8.21 1wi8A16 GLY 140 HA2 -0.08 0.24 1.05 -0.51 4.01 4.71 1wi8A16 GLY 140 HA3 -0.19 0.02 0.28 -0.51 4.01 3.61 1wi8A16 TYR 141 H 0.12 0.54 0.31 -0.55 8.29 8.71 1wi8A16 TYR 141 HA 0.04 0.38 1.11 -0.75 4.56 5.34 1wi8A16 TYR 141 HB2 0.04 -0.07 0.06 -0.04 3.06 3.05 1wi8A16 TYR 141 HB3 0.04 0.01 0.05 -0.04 2.98 3.04 1wi8A16 TYR 141 HD2 0.14 0.03 -0.09 -0.04 7.15 7.20 1wi8A16 TYR 141 HE2 0.21 0.00 -0.11 -0.04 6.85 6.91 1wi8A16 ALA 142 H 0.04 0.47 0.31 -0.55 8.40 8.67 1wi8A16 ALA 142 HA -0.08 0.12 1.05 -0.75 4.34 4.68 1wi8A16 ALA 142 HB3 -0.30 0.01 -0.05 -0.04 1.41 1.03 1wi8A16 GLU 143 H -0.19 0.57 0.33 -0.55 8.60 8.77 1wi8A16 GLU 143 HA -0.12 0.21 0.95 -0.75 4.29 4.57 1wi8A16 GLU 143 HB2 -0.07 -0.07 0.20 -0.04 2.09 2.11 1wi8A16 GLU 143 HB3 -0.04 0.05 0.02 -0.04 1.99 1.99 1wi8A16 GLU 143 HG2 -0.03 -0.04 -0.14 -0.04 2.34 2.09 1wi8A16 GLU 143 HG3 -0.03 0.00 -0.06 -0.04 2.34 2.21 1wi8A16 PHE 144 H 0.04 0.48 0.36 -0.55 8.34 8.67 1wi8A16 PHE 144 HA -0.02 0.27 1.09 -0.75 4.62 5.21 1wi8A16 PHE 144 HB2 0.03 0.06 0.02 -0.04 3.15 3.22 1wi8A16 PHE 144 HB3 -0.00 -0.07 0.09 -0.04 3.06 3.03 1wi8A16 PHE 144 HD2 -0.10 0.14 -0.15 -0.04 7.28 7.13 1wi8A16 PHE 144 HE2 -0.37 0.04 -0.22 -0.04 7.38 6.80 1wi8A16 PHE 144 HZ -2.05 0.07 -0.14 -0.04 7.32 5.16 1wi8A16 GLU 145 H 0.23 0.22 0.31 -0.55 8.60 8.80 1wi8A16 GLU 145 HA 0.13 0.21 0.98 -0.75 4.29 4.85 1wi8A16 GLU 145 HB2 0.08 -0.03 0.06 -0.04 2.09 2.16 1wi8A16 GLU 145 HB3 0.07 0.01 0.05 -0.04 1.99 2.08 1wi8A16 GLU 145 HG2 0.05 0.02 -0.10 -0.04 2.34 2.27 1wi8A16 GLU 145 HG3 0.07 0.06 -0.32 -0.04 2.34 2.11 1wi8A16 ASP 146 H 0.08 0.01 0.26 -0.55 8.40 8.21 1wi8A16 ASP 146 HA 0.06 0.25 0.86 -0.75 4.63 5.04 1wi8A16 ASP 146 HB2 0.00 0.09 0.15 -0.04 2.71 2.91 1wi8A16 ASP 146 HB3 -0.07 -0.13 0.13 -0.04 2.70 2.59 1wi8A16 LEU 147 H -0.02 0.23 0.20 -0.55 8.37 8.23 1wi8A16 LEU 147 HA -0.51 0.17 0.44 -0.75 4.35 3.69 1wi8A16 LEU 147 HB2 -0.09 -0.04 0.17 -0.04 1.64 1.64 1wi8A16 LEU 147 HB3 -0.21 0.06 -0.00 -0.04 1.64 1.45 1wi8A16 LEU 147 HG -0.57 0.05 -0.02 -0.04 1.64 1.06 1wi8A16 LEU 147 HD13 0.17 0.00 0.06 -0.04 0.93 1.12 1wi8A16 LEU 147 HD23 -0.02 0.04 0.02 -0.04 0.89 0.89 1wi8A16 ASP 148 H -0.11 0.10 -0.03 -0.55 8.40 7.81 1wi8A16 ASP 148 HA -0.12 0.11 0.37 -0.75 4.63 4.24 1wi8A16 ASP 148 HB2 -0.08 0.05 0.10 -0.04 2.71 2.75 1wi8A16 ASP 148 HB3 -0.10 -0.04 0.05 -0.04 2.70 2.57 1wi8A16 SER 149 H -0.23 0.05 -0.53 -0.55 8.46 7.20 1wi8A16 SER 149 HA -0.40 0.13 0.37 -0.75 4.49 3.82 1wi8A16 SER 149 HB2 -1.40 0.09 -0.01 -0.04 3.95 2.58 1wi8A16 SER 149 HB3 -0.39 -0.16 0.12 -0.04 3.93 3.46 1wi8A16 LEU 150 H -0.34 0.26 -0.19 -0.55 8.37 7.56 1wi8A16 LEU 150 HA -0.14 0.06 0.34 -0.75 4.35 3.85 1wi8A16 LEU 150 HB2 -0.23 -0.00 0.08 -0.04 1.64 1.44 1wi8A16 LEU 150 HB3 -0.26 0.09 0.02 -0.04 1.64 1.44 1wi8A16 LEU 150 HG -0.01 0.03 -0.05 -0.04 1.64 1.57 1wi8A16 LEU 150 HD13 0.02 0.00 -0.08 -0.04 0.93 0.83 1wi8A16 LEU 150 HD23 0.24 -0.04 -0.26 -0.04 0.89 0.79 1wi8A16 LEU 151 H -0.20 0.47 -0.17 -0.55 8.37 7.92 1wi8A16 LEU 151 HA -0.07 0.07 0.43 -0.75 4.35 4.03 1wi8A16 LEU 151 HB2 -0.12 0.04 0.06 -0.04 1.64 1.58 1wi8A16 LEU 151 HB3 -0.10 0.02 0.10 -0.04 1.64 1.62 1wi8A16 LEU 151 HG -0.05 0.00 -0.09 -0.04 1.64 1.46 1wi8A16 LEU 151 HD13 -0.05 0.00 -0.01 -0.04 0.93 0.83 1wi8A16 LEU 151 HD23 -0.05 -0.01 -0.04 -0.04 0.89 0.75 1wi8A16 SER 152 H -0.14 0.68 -0.04 -0.55 8.46 8.41 1wi8A16 SER 152 HA -0.05 0.02 0.43 -0.75 4.49 4.14 1wi8A16 SER 152 HB2 -0.14 0.05 0.11 -0.04 3.95 3.93 1wi8A16 SER 152 HB3 -0.07 -0.01 0.03 -0.04 3.93 3.83 1wi8A16 ALA 153 H -0.14 0.43 -0.41 -0.55 8.40 7.73 1wi8A16 ALA 153 HA 0.14 0.06 0.37 -0.75 4.34 4.15 1wi8A16 ALA 153 HB3 -0.01 0.02 0.04 -0.04 1.41 1.43 1wi8A16 LEU 154 H 0.01 0.38 -0.36 -0.55 8.37 7.85 1wi8A16 LEU 154 HA 0.09 0.03 0.35 -0.75 4.35 4.07 1wi8A16 LEU 154 HB2 0.01 0.20 0.11 -0.04 1.64 1.92 1wi8A16 LEU 154 HB3 0.04 -0.05 0.06 -0.04 1.64 1.65 1wi8A16 LEU 154 HG 0.04 0.17 0.06 -0.04 1.64 1.87 1wi8A16 LEU 154 HD13 0.00 -0.02 0.00 -0.04 0.93 0.87 1wi8A16 LEU 154 HD23 0.07 -0.00 -0.12 -0.04 0.89 0.80 1wi8A16 SER 155 H 0.02 0.33 -0.53 -0.55 8.46 7.73 1wi8A16 SER 155 HA 0.02 0.02 0.49 -0.75 4.49 4.27 1wi8A16 SER 155 HB2 -0.01 0.32 0.15 -0.04 3.95 4.37 1wi8A16 SER 155 HB3 -0.00 -0.07 0.12 -0.04 3.93 3.93 1wi8A16 LEU 156 H 0.07 0.51 -0.50 -0.55 8.37 7.91 1wi8A16 LEU 156 HA 0.05 0.01 0.71 -0.75 4.35 4.37 1wi8A16 LEU 156 HB2 0.20 0.16 0.11 -0.04 1.64 2.07 1wi8A16 LEU 156 HB3 0.10 -0.02 0.19 -0.04 1.64 1.86 1wi8A16 LEU 156 HG -0.01 0.09 0.05 -0.04 1.64 1.72 1wi8A16 LEU 156 HD13 -0.20 -0.01 0.02 -0.04 0.93 0.71 1wi8A16 LEU 156 HD23 -0.22 -0.01 -0.02 -0.04 0.89 0.59 1wi8A16 ASN 157 H 0.08 0.30 -0.60 -0.55 8.53 7.77 1wi8A16 ASN 157 HA 0.10 -0.03 0.66 -0.75 4.76 4.74 1wi8A16 ASN 157 HB2 0.08 -0.17 0.29 -0.04 2.88 3.05 1wi8A16 ASN 157 HB3 0.08 0.40 0.32 -0.04 2.79 3.55 1wi8A16 ASN 157 HD21 0.05 0.29 0.18 -0.04 7.03 7.51 1wi8A16 ASN 157 HD22 0.04 -0.08 0.03 -0.04 7.74 7.69 1wi8A16 GLU 158 H 0.06 0.05 -0.25 -0.55 8.60 7.92 1wi8A16 GLU 158 HA 0.04 0.21 0.82 -0.75 4.29 4.61 1wi8A16 GLU 158 HB2 0.03 0.01 0.04 -0.04 2.09 2.13 1wi8A16 GLU 158 HB3 0.03 -0.04 0.01 -0.04 1.99 1.95 1wi8A16 GLU 158 HG2 0.03 0.00 -0.21 -0.04 2.34 2.13 1wi8A16 GLU 158 HG3 0.02 -0.03 -0.02 -0.04 2.34 2.27 1wi8A16 GLU 159 H 0.08 -0.06 -0.17 -0.55 8.60 7.91 1wi8A16 GLU 159 HA 0.06 -0.04 0.41 -0.75 4.29 3.97 1wi8A16 GLU 159 HB2 0.14 0.03 0.22 -0.04 2.09 2.44 1wi8A16 GLU 159 HB3 0.16 0.04 -0.06 -0.04 1.99 2.09 1wi8A16 GLU 159 HG2 0.02 -0.02 0.07 -0.04 2.34 2.37 1wi8A16 GLU 159 HG3 -0.03 0.02 0.03 -0.04 2.34 2.32 1wi8A16 SER 160 H 0.05 0.07 0.17 -0.55 8.46 8.20 1wi8A16 SER 160 HA 0.00 0.02 0.29 -0.75 4.49 4.05 1wi8A16 SER 160 HB2 -0.00 0.04 -0.34 -0.04 3.95 3.60 1wi8A16 SER 160 HB3 0.01 0.02 -0.01 -0.04 3.93 3.91 1wi8A16 LEU 161 H -0.09 0.44 0.41 -0.55 8.37 8.58 1wi8A16 LEU 161 HA 0.01 0.06 0.72 -0.75 4.35 4.38 1wi8A16 LEU 161 HB2 -1.09 0.05 0.06 -0.04 1.64 0.62 1wi8A16 LEU 161 HB3 -0.43 0.09 0.24 -0.04 1.64 1.50 1wi8A16 LEU 161 HG -0.27 -0.10 -0.29 -0.04 1.64 0.94 1wi8A16 LEU 161 HD13 -0.32 -0.02 -0.06 -0.04 0.93 0.49 1wi8A16 LEU 161 HD23 -0.54 -0.01 -0.06 -0.04 0.89 0.24 1wi8A16 GLY 162 H -0.01 0.23 0.10 -0.55 8.43 8.19 1wi8A16 GLY 162 HA2 -0.04 0.01 0.38 -0.51 4.01 3.85 1wi8A16 GLY 162 HA3 -0.08 0.01 0.46 -0.51 4.01 3.88 1wi8A16 ASN 163 H -0.08 0.29 0.39 -0.55 8.53 8.58 1wi8A16 ASN 163 HA -0.03 0.19 0.80 -0.75 4.76 4.97 1wi8A16 ASN 163 HB2 -0.06 -0.05 0.05 -0.04 2.88 2.77 1wi8A16 ASN 163 HB3 -0.03 -0.01 0.02 -0.04 2.79 2.73 1wi8A16 ASN 163 HD21 -0.05 -0.03 -0.05 -0.04 7.03 6.86 1wi8A16 ASN 163 HD22 -0.04 -0.00 -0.06 -0.04 7.74 7.59 1wi8A16 LYS 164 H -0.08 0.12 0.24 -0.55 8.42 8.15 1wi8A16 LYS 164 HA -0.04 0.18 0.93 -0.75 4.32 4.65 1wi8A16 LYS 164 HB2 -0.08 -0.03 0.06 -0.04 1.87 1.77 1wi8A16 LYS 164 HB3 -0.05 0.17 0.07 -0.04 1.79 1.94 1wi8A16 LYS 164 HG2 -0.02 0.09 -0.13 -0.04 1.46 1.35 1wi8A16 LYS 164 HG3 -0.04 -0.12 -0.09 -0.04 1.46 1.16 1wi8A16 LYS 164 HD2 -0.02 0.09 -0.02 -0.04 1.69 1.69 1wi8A16 LYS 164 HD3 -0.00 -0.03 -0.03 -0.04 1.68 1.57 1wi8A16 LYS 164 HE2 -0.01 -0.18 -0.03 -0.04 2.99 2.73 1wi8A16 LYS 164 HE3 -0.04 0.13 -0.36 -0.04 2.99 2.68 1wi8A16 ARG 165 H -0.03 0.12 0.17 -0.55 8.46 8.16 1wi8A16 ARG 165 HA -0.05 0.03 0.90 -0.75 4.34 4.48 1wi8A16 ARG 165 HB2 0.01 0.17 -0.24 -0.04 1.90 1.80 1wi8A16 ARG 165 HB3 -0.00 -0.06 -0.10 -0.04 1.80 1.60 1wi8A16 ARG 165 HG2 -0.01 -0.09 0.09 -0.04 1.67 1.62 1wi8A16 ARG 165 HG3 -0.01 0.01 0.02 -0.04 1.67 1.65 1wi8A16 ARG 165 HD2 0.01 -0.07 -0.01 -0.04 3.22 3.11 1wi8A16 ARG 165 HD3 0.01 0.10 -0.04 -0.04 3.22 3.25 1wi8A16 ILE 166 H -0.06 0.31 0.14 -0.55 8.25 8.09 1wi8A16 ILE 166 HA -0.07 0.27 0.90 -0.75 4.18 4.53 1wi8A16 ILE 166 HB -0.15 -0.17 0.09 -0.04 1.89 1.62 1wi8A16 ILE 166 HG12 -0.02 0.15 -0.07 -0.04 1.49 1.51 1wi8A16 ILE 166 HG13 -0.34 -0.10 -0.07 -0.04 1.21 0.65 1wi8A16 ILE 166 HG23 -0.23 -0.00 -0.29 -0.04 0.93 0.37 1wi8A16 ILE 166 HD13 -0.54 0.05 0.10 -0.04 0.88 0.45 1wi8A16 ARG 167 H -0.02 0.03 0.16 -0.55 8.46 8.07 1wi8A16 ARG 167 HA 0.07 0.34 1.07 -0.75 4.34 5.07 1wi8A16 ARG 167 HB2 0.07 0.07 0.02 -0.04 1.90 2.02 1wi8A16 ARG 167 HB3 0.11 -0.13 0.09 -0.04 1.80 1.82 1wi8A16 ARG 167 HG2 0.18 -0.06 -0.31 -0.04 1.67 1.43 1wi8A16 ARG 167 HG3 0.11 0.03 0.03 -0.04 1.67 1.79 1wi8A16 ARG 167 HD2 0.08 -0.02 -0.05 -0.04 3.22 3.19 1wi8A16 ARG 167 HD3 0.07 0.04 -0.02 -0.04 3.22 3.27 1wi8A16 VAL 168 H 0.11 0.13 0.24 -0.55 8.24 8.17 1wi8A16 VAL 168 HA 0.16 0.50 1.05 -0.75 4.13 5.08 1wi8A16 VAL 168 HB 0.14 -0.03 0.15 -0.04 2.12 2.34 1wi8A16 VAL 168 HG13 0.17 -0.06 -0.48 -0.04 0.97 0.57 1wi8A16 VAL 168 HG23 0.25 0.00 -0.36 -0.04 0.95 0.79 1wi8A16 ASP 169 H 0.29 0.50 0.32 -0.55 8.40 8.96 1wi8A16 ASP 169 HA 0.13 0.14 0.77 -0.75 4.63 4.92 1wi8A16 ASP 169 HB2 0.19 0.02 -0.30 -0.04 2.71 2.58 1wi8A16 ASP 169 HB3 0.16 -0.01 -0.14 -0.04 2.70 2.67 1wi8A16 VAL 170 H 0.08 0.14 0.16 -0.55 8.24 8.07 1wi8A16 VAL 170 HA 0.12 0.10 0.72 -0.75 4.13 4.32 1wi8A16 VAL 170 HB 0.05 0.03 0.28 -0.04 2.12 2.43 1wi8A16 VAL 170 HG13 0.07 0.02 -0.01 -0.04 0.97 1.01 1wi8A16 VAL 170 HG23 0.06 0.01 0.11 -0.04 0.95 1.09 1wi8A16 ALA 171 H 0.15 0.33 0.28 -0.55 8.40 8.62 1wi8A16 ALA 171 HA 0.06 0.11 0.50 -0.75 4.34 4.26 1wi8A16 ALA 171 HB3 0.23 -0.02 -0.11 -0.04 1.41 1.47 1wi8A16 ASP 172 H 0.02 0.14 0.00 -0.55 8.40 8.02 1wi8A16 ASP 172 HA 0.01 0.23 0.86 -0.75 4.63 4.98 1wi8A16 ASP 172 HB2 -0.01 -0.00 0.05 -0.04 2.71 2.70 1wi8A16 ASP 172 HB3 -0.00 0.08 -0.07 -0.04 2.70 2.67 1wi8A16 GLN 173 H 0.01 0.24 -0.10 -0.55 8.47 8.07 1wi8A16 GLN 173 HA -0.05 0.15 0.83 -0.75 4.36 4.53 1wi8A16 GLN 173 HB2 -0.04 -0.03 -0.08 -0.04 2.15 1.96 1wi8A16 GLN 173 HB3 -0.02 0.02 0.05 -0.04 2.02 2.03 1wi8A16 GLN 173 HG2 -0.04 -0.01 -0.23 -0.04 2.40 2.08 1wi8A16 GLN 173 HG3 -0.07 0.02 -0.09 -0.04 2.39 2.22 1wi8A16 GLN 173 HE21 -0.04 0.00 -0.11 -0.04 6.97 6.78 1wi8A16 GLN 173 HE22 -0.05 -0.01 -0.10 -0.04 7.69 7.49 1wi8A16 ALA 174 H -0.04 0.25 0.09 -0.55 8.40 8.16 1wi8A16 ALA 174 HA -0.02 0.17 0.89 -0.75 4.34 4.62 1wi8A16 ALA 174 HB3 -0.02 0.02 -0.05 -0.04 1.41 1.32 1wi8A16 GLN 175 H -0.02 0.28 0.14 -0.55 8.47 8.32 1wi8A16 GLN 175 HA -0.02 0.17 0.76 -0.75 4.36 4.51 1wi8A16 GLN 175 HB2 -0.02 0.00 -0.02 -0.04 2.15 2.07 1wi8A16 GLN 175 HB3 -0.03 0.05 -0.19 -0.04 2.02 1.81 1wi8A16 GLN 175 HG2 -0.03 -0.02 -0.15 -0.04 2.40 2.17 1wi8A16 GLN 175 HG3 -0.02 -0.00 -0.16 -0.04 2.39 2.16 1wi8A16 GLN 175 HE21 -0.02 -0.01 -0.10 -0.04 6.97 6.80 1wi8A16 GLN 175 HE22 -0.02 0.01 -0.09 -0.04 7.69 7.55 1wi8A16 ASP 176 H -0.02 0.20 0.08 -0.55 8.40 8.11 1wi8A16 ASP 176 HA -0.02 0.18 1.00 -0.75 4.63 5.04 1wi8A16 ASP 176 HB2 -0.01 0.06 0.01 -0.04 2.71 2.73 1wi8A16 ASP 176 HB3 -0.01 0.02 -0.04 -0.04 2.70 2.63 1wi8A16 LYS 177 H -0.01 0.17 0.09 -0.55 8.42 8.12 1wi8A16 LYS 177 HA -0.01 0.21 0.87 -0.75 4.32 4.63 1wi8A16 LYS 177 HB2 -0.01 -0.03 -0.05 -0.04 1.87 1.74 1wi8A16 LYS 177 HB3 -0.01 0.00 -0.03 -0.04 1.79 1.71 1wi8A16 LYS 177 HG2 -0.01 -0.01 0.03 -0.04 1.46 1.43 1wi8A16 LYS 177 HG3 -0.01 0.04 0.06 -0.04 1.46 1.51 1wi8A16 LYS 177 HD2 -0.01 -0.01 -0.05 -0.04 1.69 1.58 1wi8A16 LYS 177 HD3 -0.01 -0.01 -0.07 -0.04 1.68 1.55 1wi8A16 LYS 177 HE2 -0.01 0.05 -0.03 -0.04 2.99 2.96 1wi8A16 LYS 177 HE3 -0.01 -0.00 -0.03 -0.04 2.99 2.91 1wi8A16 ASP 178 H -0.01 0.27 0.18 -0.55 8.40 8.30 1wi8A16 ASP 178 HA -0.01 0.02 0.51 -0.75 4.63 4.40 1wi8A16 ASP 178 HB2 -0.01 0.11 -0.24 -0.04 2.71 2.53 1wi8A16 ASP 178 HB3 -0.01 0.04 -0.06 -0.04 2.70 2.63 1wi8A16 SER 179 H -0.01 0.07 0.13 -0.55 8.46 8.12 1wi8A16 SER 179 HA -0.00 0.10 0.47 -0.75 4.49 4.31 1wi8A16 SER 179 HB2 -0.00 -0.04 0.12 -0.04 3.95 3.99 1wi8A16 SER 179 HB3 -0.00 -0.00 0.11 -0.04 3.93 3.99 1wi8A16 GLY 180 H -0.00 0.07 0.02 -0.55 8.43 7.97 1wi8A16 GLY 180 HA2 -0.00 0.03 0.41 -0.51 4.01 3.93 1wi8A16 GLY 180 HA3 -0.00 0.10 0.46 -0.51 4.01 4.06 1wi8A16 PRO 181 HA -0.00 0.08 0.45 -0.51 4.44 4.45 1wi8A16 PRO 181 HB2 -0.00 0.05 0.13 -0.04 2.28 2.41 1wi8A16 PRO 181 HB3 -0.00 0.01 0.14 -0.04 2.02 2.13 1wi8A16 PRO 181 HG2 -0.00 0.05 -0.03 -0.04 2.03 2.00 1wi8A16 PRO 181 HG3 -0.00 0.03 0.05 -0.04 2.03 2.07 1wi8A16 PRO 181 HD2 -0.00 0.14 0.15 -0.04 3.68 3.92 1wi8A16 PRO 181 HD3 -0.00 0.06 0.12 -0.04 3.65 3.79 1wi8A16 SER 182 H -0.00 0.23 0.23 -0.55 8.46 8.37 1wi8A16 SER 182 HA -0.00 0.09 0.51 -0.75 4.49 4.33 1wi8A16 SER 182 HB2 -0.00 -0.03 -0.10 -0.04 3.95 3.77 1wi8A16 SER 182 HB3 -0.00 0.03 0.12 -0.04 3.93 4.04 1wi8A16 SER 183 H -0.00 0.15 0.15 -0.55 8.46 8.22 1wi8A16 SER 183 HA -0.00 0.24 0.92 -0.75 4.49 4.89 1wi8A16 SER 183 HB2 -0.00 -0.04 0.14 -0.04 3.95 4.00 1wi8A16 SER 183 HB3 -0.00 0.02 -0.02 -0.04 3.93 3.89 1wi8A16 GLY 184 H -0.00 0.13 0.07 -0.55 8.43 8.08 1wi8A16 GLY 184 HA2 -0.00 0.05 0.20 -0.51 4.01 3.75 1wi8A16 GLY 184 HA3 -0.00 0.06 0.16 -0.51 4.01 3.72