============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. PHE 6 1.000 5.495 -4.281 17.514 -99.200 -91.000 PHE 19 1.000 14.951 6.877 8.472 -99.200 -91.000 PHE 22 1.000 18.076 8.579 14.882 -99.200 -91.000 TYR 31 0.840 -0.968 -6.762 13.060 -99.200 -91.000 PHE 43 1.000 17.226 16.987 17.437 -99.200 -91.000 PHE 53 1.000 5.767 -7.437 11.867 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jvvA10 ARG 123 H -0.00 0.10 -0.08 -0.55 8.46 7.93 2jvvA10 ARG 123 HA 0.01 -0.03 0.20 -0.75 4.34 3.77 2jvvA10 ARG 123 HB2 -0.00 -0.04 0.05 -0.04 1.90 1.87 2jvvA10 ARG 123 HB3 -0.01 -0.05 0.09 -0.04 1.80 1.80 2jvvA10 ARG 123 HG2 -0.00 0.05 -0.09 -0.04 1.67 1.58 2jvvA10 ARG 123 HG3 0.01 0.01 0.00 -0.04 1.67 1.65 2jvvA10 ARG 123 HD2 0.01 -0.01 0.00 -0.04 3.22 3.17 2jvvA10 ARG 123 HD3 -0.00 -0.02 0.01 -0.04 3.22 3.16 2jvvA10 PRO 124 HA -0.01 0.03 0.38 -0.51 4.44 4.33 2jvvA10 PRO 124 HB2 0.05 0.00 0.01 -0.04 2.28 2.30 2jvvA10 PRO 124 HB3 0.04 0.12 0.15 -0.04 2.02 2.29 2jvvA10 PRO 124 HG2 0.04 0.02 0.03 -0.04 2.03 2.08 2jvvA10 PRO 124 HG3 0.05 0.06 0.07 -0.04 2.03 2.17 2jvvA10 PRO 124 HD2 0.02 0.07 0.14 -0.04 3.68 3.87 2jvvA10 PRO 124 HD3 0.02 0.14 0.16 -0.04 3.65 3.93 2jvvA10 LYS 125 H -0.10 0.09 0.20 -0.55 8.42 8.05 2jvvA10 LYS 125 HA -0.09 0.19 0.76 -0.75 4.32 4.42 2jvvA10 LYS 125 HB2 -0.20 0.03 0.14 -0.04 1.87 1.80 2jvvA10 LYS 125 HB3 -0.16 -0.10 0.11 -0.04 1.79 1.61 2jvvA10 LYS 125 HG2 -0.07 0.06 -0.00 -0.04 1.46 1.41 2jvvA10 LYS 125 HG3 -0.07 0.04 0.03 -0.04 1.46 1.42 2jvvA10 LYS 125 HD2 -0.09 -0.00 0.04 -0.04 1.69 1.60 2jvvA10 LYS 125 HD3 -0.08 -0.03 0.03 -0.04 1.68 1.57 2jvvA10 LYS 125 HE2 -0.04 -0.00 0.01 -0.04 2.99 2.91 2jvvA10 LYS 125 HE3 -0.04 0.06 0.01 -0.04 2.99 2.97 2jvvA10 THR 126 H -0.13 0.18 0.13 -0.55 8.28 7.91 2jvvA10 THR 126 HA -0.17 0.17 0.56 -0.75 4.39 4.20 2jvvA10 THR 126 HB 0.01 -0.01 0.15 -0.04 4.32 4.43 2jvvA10 THR 126 HG23 0.03 0.02 -0.02 -0.04 1.22 1.21 2jvvA10 LEU 127 H -0.36 0.01 -0.53 -0.55 8.37 6.95 2jvvA10 LEU 127 HA -0.11 0.13 0.67 -0.75 4.35 4.29 2jvvA10 LEU 127 HB2 -0.18 -0.01 0.13 -0.04 1.64 1.54 2jvvA10 LEU 127 HB3 -0.10 0.05 -0.01 -0.04 1.64 1.54 2jvvA10 LEU 127 HG -0.13 -0.12 -0.02 -0.04 1.64 1.33 2jvvA10 LEU 127 HD13 -0.07 0.01 -0.01 -0.04 0.93 0.82 2jvvA10 LEU 127 HD23 -0.08 0.03 -0.13 -0.04 0.89 0.66 2jvvA10 PHE 128 H 0.11 0.24 0.09 -0.55 8.34 8.23 2jvvA10 PHE 128 HA -0.01 0.15 0.78 -0.75 4.62 4.78 2jvvA10 PHE 128 HB2 -0.09 -0.05 0.01 -0.04 3.15 2.98 2jvvA10 PHE 128 HB3 -0.04 0.00 -0.11 -0.04 3.06 2.87 2jvvA10 PHE 128 HD2 -0.13 0.03 -0.09 -0.04 7.28 7.05 2jvvA10 PHE 128 HE2 -0.11 -0.05 -0.09 -0.04 7.38 7.09 2jvvA10 PHE 128 HZ -0.01 0.02 -0.06 -0.04 7.32 7.23 2jvvA10 GLU 129 H 0.11 0.19 0.11 -0.55 8.60 8.46 2jvvA10 GLU 129 HA 0.09 0.18 0.87 -0.75 4.29 4.68 2jvvA10 GLU 129 HB2 0.04 0.04 0.02 -0.04 2.09 2.15 2jvvA10 GLU 129 HB3 0.03 -0.02 -0.20 -0.04 1.99 1.76 2jvvA10 GLU 129 HG2 0.03 -0.09 0.08 -0.04 2.34 2.31 2jvvA10 GLU 129 HG3 0.03 0.16 -0.18 -0.04 2.34 2.31 2jvvA10 PRO 130 HA 0.02 0.37 0.40 -0.51 4.44 4.72 2jvvA10 PRO 130 HB2 0.02 0.01 0.06 -0.04 2.28 2.33 2jvvA10 PRO 130 HB3 0.02 0.14 0.22 -0.04 2.02 2.35 2jvvA10 PRO 130 HG2 0.03 0.03 0.06 -0.04 2.03 2.10 2jvvA10 PRO 130 HG3 0.03 0.01 0.11 -0.04 2.03 2.14 2jvvA10 PRO 130 HD2 0.05 0.08 0.14 -0.04 3.68 3.90 2jvvA10 PRO 130 HD3 0.06 0.10 0.20 -0.04 3.65 3.97 2jvvA10 GLY 131 H 0.02 0.45 0.17 -0.55 8.43 8.52 2jvvA10 GLY 131 HA2 0.01 -0.06 0.29 -0.51 4.01 3.74 2jvvA10 GLY 131 HA3 0.01 0.13 0.67 -0.51 4.01 4.31 2jvvA10 GLU 132 H 0.04 0.34 -0.10 -0.55 8.60 8.33 2jvvA10 GLU 132 HA 0.03 0.07 0.67 -0.75 4.29 4.31 2jvvA10 GLU 132 HB2 0.05 0.12 0.18 -0.04 2.09 2.40 2jvvA10 GLU 132 HB3 0.11 -0.14 0.12 -0.04 1.99 2.05 2jvvA10 GLU 132 HG2 0.06 -0.04 0.09 -0.04 2.34 2.41 2jvvA10 GLU 132 HG3 0.08 0.20 0.03 -0.04 2.34 2.61 2jvvA10 MET 133 H 0.04 0.10 0.25 -0.55 8.47 8.30 2jvvA10 MET 133 HA 0.04 0.21 0.84 -0.75 4.52 4.86 2jvvA10 MET 133 HB2 0.03 -0.11 0.18 -0.04 2.15 2.22 2jvvA10 MET 133 HB3 0.03 0.08 0.14 -0.04 2.03 2.25 2jvvA10 MET 133 HG2 0.02 0.02 -0.07 -0.04 2.63 2.56 2jvvA10 MET 133 HG3 0.02 0.00 0.07 -0.04 2.56 2.61 2jvvA10 MET 133 HE3 0.02 0.02 -0.03 -0.04 2.10 2.07 2jvvA10 VAL 134 H 0.04 0.93 0.44 -0.55 8.24 9.11 2jvvA10 VAL 134 HA 0.12 0.07 0.87 -0.75 4.13 4.44 2jvvA10 VAL 134 HB 0.01 -0.02 -0.20 -0.04 2.12 1.87 2jvvA10 VAL 134 HG13 0.02 0.04 -0.17 -0.04 0.97 0.82 2jvvA10 VAL 134 HG23 0.05 0.01 -0.47 -0.04 0.95 0.49 2jvvA10 ARG 135 H 0.08 0.50 0.27 -0.55 8.46 8.76 2jvvA10 ARG 135 HA 0.06 0.22 0.98 -0.75 4.34 4.85 2jvvA10 ARG 135 HB2 0.06 -0.03 0.01 -0.04 1.90 1.91 2jvvA10 ARG 135 HB3 0.05 0.00 -0.02 -0.04 1.80 1.79 2jvvA10 ARG 135 HG2 0.04 0.02 -0.11 -0.04 1.67 1.57 2jvvA10 ARG 135 HG3 0.06 -0.06 -0.61 -0.04 1.67 1.02 2jvvA10 ARG 135 HD2 0.04 0.04 -0.14 -0.04 3.22 3.12 2jvvA10 ARG 135 HD3 0.03 -0.04 -0.08 -0.04 3.22 3.08 2jvvA10 VAL 136 H 0.09 0.32 0.26 -0.55 8.24 8.35 2jvvA10 VAL 136 HA 0.06 0.25 1.09 -0.75 4.13 4.78 2jvvA10 VAL 136 HB 0.19 0.09 0.22 -0.04 2.12 2.58 2jvvA10 VAL 136 HG13 0.14 -0.09 -0.20 -0.04 0.97 0.78 2jvvA10 VAL 136 HG23 0.08 0.01 -0.19 -0.04 0.95 0.81 2jvvA10 ASN 137 H 0.06 0.61 0.27 -0.55 8.53 8.92 2jvvA10 ASN 137 HA 0.05 0.11 0.93 -0.75 4.76 5.09 2jvvA10 ASN 137 HB2 0.03 -0.03 0.16 -0.04 2.88 3.01 2jvvA10 ASN 137 HB3 0.04 -0.02 -0.11 -0.04 2.79 2.66 2jvvA10 ASN 137 HD21 0.04 -0.08 -0.09 -0.04 7.03 6.86 2jvvA10 ASN 137 HD22 0.04 0.19 -0.10 -0.04 7.74 7.83 2jvvA10 ASP 138 H 0.08 0.19 0.05 -0.55 8.40 8.16 2jvvA10 ASP 138 HA 0.05 0.10 0.64 -0.75 4.63 4.66 2jvvA10 ASP 138 HB2 0.03 0.12 -0.20 -0.04 2.71 2.62 2jvvA10 ASP 138 HB3 0.04 -0.03 0.02 -0.04 2.70 2.68 2jvvA10 GLY 139 H 0.04 0.11 0.10 -0.55 8.43 8.14 2jvvA10 GLY 139 HA2 0.04 0.06 0.38 -0.51 4.01 3.98 2jvvA10 GLY 139 HA3 0.10 0.12 0.56 -0.51 4.01 4.29 2jvvA10 PRO 140 HA -0.07 0.09 0.35 -0.51 4.44 4.30 2jvvA10 PRO 140 HB2 -0.53 0.07 -0.02 -0.04 2.28 1.76 2jvvA10 PRO 140 HB3 -0.18 0.02 0.12 -0.04 2.02 1.94 2jvvA10 PRO 140 HG2 -0.55 0.05 0.02 -0.04 2.03 1.52 2jvvA10 PRO 140 HG3 -0.16 0.06 0.07 -0.04 2.03 1.96 2jvvA10 PRO 140 HD2 0.09 0.12 0.21 -0.04 3.68 4.06 2jvvA10 PRO 140 HD3 -0.01 0.13 0.20 -0.04 3.65 3.93 2jvvA10 PHE 141 H 0.08 0.04 -0.54 -0.55 8.34 7.37 2jvvA10 PHE 141 HA -0.19 0.14 0.49 -0.75 4.62 4.30 2jvvA10 PHE 141 HB2 -0.00 0.02 -0.06 -0.04 3.15 3.07 2jvvA10 PHE 141 HB3 -0.04 -0.01 0.04 -0.04 3.06 3.01 2jvvA10 PHE 141 HD2 -0.14 -0.01 -0.03 -0.04 7.28 7.06 2jvvA10 PHE 141 HE2 -0.09 -0.01 -0.03 -0.04 7.38 7.22 2jvvA10 PHE 141 HZ -0.06 0.00 -0.05 -0.04 7.32 7.17 2jvvA10 ALA 142 H 0.18 0.39 -0.71 -0.55 8.40 7.71 2jvvA10 ALA 142 HA 0.18 -0.06 0.19 -0.75 4.34 3.90 2jvvA10 ALA 142 HB3 0.09 -0.02 -0.25 -0.04 1.41 1.19 2jvvA10 ASP 143 H 0.06 0.64 0.32 -0.55 8.40 8.87 2jvvA10 ASP 143 HA -0.10 -0.03 0.36 -0.75 4.63 4.10 2jvvA10 ASP 143 HB2 -0.09 -0.09 -0.35 -0.04 2.71 2.14 2jvvA10 ASP 143 HB3 -0.46 0.19 0.31 -0.04 2.70 2.70 2jvvA10 PHE 144 H 0.16 0.14 0.02 -0.55 8.34 8.11 2jvvA10 PHE 144 HA 0.03 0.13 0.87 -0.75 4.62 4.89 2jvvA10 PHE 144 HB2 0.10 0.21 -0.03 -0.04 3.15 3.38 2jvvA10 PHE 144 HB3 0.06 -0.08 -0.07 -0.04 3.06 2.93 2jvvA10 PHE 144 HD2 0.05 0.02 -0.52 -0.04 7.28 6.79 2jvvA10 PHE 144 HE2 0.04 0.00 -0.02 -0.04 7.38 7.36 2jvvA10 PHE 144 HZ 0.03 -0.08 -0.01 -0.04 7.32 7.21 2jvvA10 ASN 145 H 0.12 0.15 0.18 -0.55 8.53 8.43 2jvvA10 ASN 145 HA 0.07 0.24 0.94 -0.75 4.76 5.26 2jvvA10 ASN 145 HB2 0.04 -0.04 0.16 -0.04 2.88 2.99 2jvvA10 ASN 145 HB3 0.03 0.04 0.12 -0.04 2.79 2.95 2jvvA10 ASN 145 HD21 0.04 0.12 -0.03 -0.04 7.03 7.11 2jvvA10 ASN 145 HD22 0.01 -0.00 -0.10 -0.04 7.74 7.61 2jvvA10 GLY 146 H 0.05 0.47 0.32 -0.55 8.43 8.71 2jvvA10 GLY 146 HA2 0.02 0.07 0.72 -0.51 4.01 4.31 2jvvA10 GLY 146 HA3 0.01 0.24 0.35 -0.51 4.01 4.10 2jvvA10 VAL 147 H -0.01 0.24 0.24 -0.55 8.24 8.17 2jvvA10 VAL 147 HA 0.02 0.28 1.06 -0.75 4.13 4.74 2jvvA10 VAL 147 HB -0.00 -0.08 -0.04 -0.04 2.12 1.96 2jvvA10 VAL 147 HG13 0.02 0.02 -0.57 -0.04 0.97 0.39 2jvvA10 VAL 147 HG23 0.01 0.04 -0.40 -0.04 0.95 0.55 2jvvA10 VAL 148 H 0.03 0.67 0.14 -0.55 8.24 8.53 2jvvA10 VAL 148 HA -0.04 0.21 0.58 -0.75 4.13 4.13 2jvvA10 VAL 148 HB -0.06 -0.01 -0.16 -0.04 2.12 1.86 2jvvA10 VAL 148 HG13 0.08 -0.01 -0.08 -0.04 0.97 0.92 2jvvA10 VAL 148 HG23 -0.05 -0.01 -0.34 -0.04 0.95 0.52 2jvvA10 GLU 149 H -0.03 0.50 0.44 -0.55 8.60 8.96 2jvvA10 GLU 149 HA -0.01 -0.03 0.51 -0.75 4.29 4.01 2jvvA10 GLU 149 HB2 -0.03 -0.00 0.16 -0.04 2.09 2.18 2jvvA10 GLU 149 HB3 -0.02 -0.01 0.04 -0.04 1.99 1.97 2jvvA10 GLU 149 HG2 -0.02 -0.00 0.02 -0.04 2.34 2.30 2jvvA10 GLU 149 HG3 -0.02 -0.02 -0.01 -0.04 2.34 2.25 2jvvA10 GLU 150 H -0.03 0.26 0.15 -0.55 8.60 8.43 2jvvA10 GLU 150 HA -0.01 0.21 0.90 -0.75 4.29 4.63 2jvvA10 GLU 150 HB2 -0.02 0.03 -0.10 -0.04 2.09 1.96 2jvvA10 GLU 150 HB3 -0.03 -0.04 -0.00 -0.04 1.99 1.88 2jvvA10 GLU 150 HG2 -0.02 0.12 -0.03 -0.04 2.34 2.37 2jvvA10 GLU 150 HG3 -0.00 0.02 0.13 -0.04 2.34 2.44 2jvvA10 VAL 151 H -0.02 0.21 0.19 -0.55 8.24 8.06 2jvvA10 VAL 151 HA -0.13 0.14 1.00 -0.75 4.13 4.38 2jvvA10 VAL 151 HB -0.11 0.00 0.06 -0.04 2.12 2.03 2jvvA10 VAL 151 HG13 -0.77 -0.01 -0.06 -0.04 0.97 0.09 2jvvA10 VAL 151 HG23 -0.03 0.02 -0.34 -0.04 0.95 0.56 2jvvA10 ASP 152 H -0.19 0.42 0.13 -0.55 8.40 8.21 2jvvA10 ASP 152 HA -0.03 0.17 0.91 -0.75 4.63 4.93 2jvvA10 ASP 152 HB2 -0.04 0.15 0.17 -0.04 2.71 2.95 2jvvA10 ASP 152 HB3 -0.01 -0.14 0.09 -0.04 2.70 2.60 2jvvA10 TYR 153 H 0.02 0.26 0.03 -0.55 8.29 8.05 2jvvA10 TYR 153 HA 0.19 0.10 0.48 -0.75 4.56 4.58 2jvvA10 TYR 153 HB2 0.05 -0.01 0.11 -0.04 3.06 3.17 2jvvA10 TYR 153 HB3 0.06 0.08 0.06 -0.04 2.98 3.14 2jvvA10 TYR 153 HD2 0.02 0.01 0.04 -0.04 7.15 7.18 2jvvA10 TYR 153 HE2 -0.03 0.06 0.04 -0.04 6.85 6.88 2jvvA10 GLU 154 H 0.15 0.06 -0.11 -0.55 8.60 8.15 2jvvA10 GLU 154 HA 0.09 0.12 0.41 -0.75 4.29 4.16 2jvvA10 GLU 154 HB2 0.05 -0.06 0.06 -0.04 2.09 2.11 2jvvA10 GLU 154 HB3 0.05 0.07 0.01 -0.04 1.99 2.07 2jvvA10 GLU 154 HG2 0.10 -0.10 0.08 -0.04 2.34 2.38 2jvvA10 GLU 154 HG3 0.05 0.05 0.04 -0.04 2.34 2.43 2jvvA10 LYS 155 H 0.04 -0.02 -0.35 -0.55 8.42 7.55 2jvvA10 LYS 155 HA 0.00 0.19 0.67 -0.75 4.32 4.43 2jvvA10 LYS 155 HB2 -0.00 -0.04 -0.02 -0.04 1.87 1.77 2jvvA10 LYS 155 HB3 -0.02 -0.02 -0.05 -0.04 1.79 1.66 2jvvA10 LYS 155 HG2 -0.05 0.04 0.01 -0.04 1.46 1.42 2jvvA10 LYS 155 HG3 -0.02 0.02 0.04 -0.04 1.46 1.46 2jvvA10 LYS 155 HD2 -0.02 -0.01 -0.05 -0.04 1.69 1.57 2jvvA10 LYS 155 HD3 -0.04 -0.02 -0.09 -0.04 1.68 1.49 2jvvA10 LYS 155 HE2 -0.04 0.02 -0.03 -0.04 2.99 2.90 2jvvA10 LYS 155 HE3 -0.02 0.00 -0.03 -0.04 2.99 2.90 2jvvA10 SER 156 H 0.08 0.07 -0.45 -0.55 8.46 7.61 2jvvA10 SER 156 HA 0.26 -0.04 0.35 -0.75 4.49 4.30 2jvvA10 SER 156 HB2 -0.10 0.24 -0.17 -0.04 3.95 3.88 2jvvA10 SER 156 HB3 -0.36 -0.14 0.25 -0.04 3.93 3.63 2jvvA10 ARG 157 H 0.01 0.44 0.04 -0.55 8.46 8.39 2jvvA10 ARG 157 HA -0.20 0.11 0.67 -0.75 4.34 4.17 2jvvA10 ARG 157 HB2 -0.10 0.15 -0.37 -0.04 1.90 1.54 2jvvA10 ARG 157 HB3 -0.06 -0.09 -0.14 -0.04 1.80 1.46 2jvvA10 ARG 157 HG2 -0.07 -0.02 -0.20 -0.04 1.67 1.34 2jvvA10 ARG 157 HG3 -0.08 0.04 -0.29 -0.04 1.67 1.30 2jvvA10 ARG 157 HD2 -0.16 -0.01 -0.16 -0.04 3.22 2.85 2jvvA10 ARG 157 HD3 -0.11 0.04 -0.11 -0.04 3.22 3.00 2jvvA10 LEU 158 H -0.06 0.50 0.08 -0.55 8.37 8.35 2jvvA10 LEU 158 HA -0.08 0.06 0.94 -0.75 4.35 4.52 2jvvA10 LEU 158 HB2 -0.11 0.17 0.08 -0.04 1.64 1.74 2jvvA10 LEU 158 HB3 -0.18 -0.01 -0.08 -0.04 1.64 1.32 2jvvA10 LEU 158 HG 0.35 -0.05 -0.22 -0.04 1.64 1.67 2jvvA10 LEU 158 HD13 -0.78 0.02 -0.16 -0.04 0.93 -0.03 2jvvA10 LEU 158 HD23 -0.20 0.02 -0.24 -0.04 0.89 0.43 2jvvA10 LYS 159 H -0.08 0.57 0.24 -0.55 8.42 8.60 2jvvA10 LYS 159 HA -0.08 0.16 0.76 -0.75 4.32 4.41 2jvvA10 LYS 159 HB2 -0.05 0.00 -0.05 -0.04 1.87 1.73 2jvvA10 LYS 159 HB3 -0.05 -0.22 0.31 -0.04 1.79 1.79 2jvvA10 LYS 159 HG2 -0.06 -0.03 -0.24 -0.04 1.46 1.09 2jvvA10 LYS 159 HG3 -0.06 0.05 -0.20 -0.04 1.46 1.20 2jvvA10 LYS 159 HD2 -0.04 0.02 -0.09 -0.04 1.69 1.54 2jvvA10 LYS 159 HD3 -0.04 -0.08 -0.04 -0.04 1.68 1.48 2jvvA10 LYS 159 HE2 -0.05 0.05 -0.14 -0.04 2.99 2.81 2jvvA10 LYS 159 HE3 -0.03 0.01 -0.08 -0.04 2.99 2.85 2jvvA10 VAL 160 H -0.10 0.55 0.32 -0.55 8.24 8.47 2jvvA10 VAL 160 HA -0.06 0.25 1.10 -0.75 4.13 4.67 2jvvA10 VAL 160 HB -0.08 0.03 -0.10 -0.04 2.12 1.93 2jvvA10 VAL 160 HG13 -0.03 0.01 -0.36 -0.04 0.97 0.55 2jvvA10 VAL 160 HG23 -0.08 -0.05 -0.52 -0.04 0.95 0.26 2jvvA10 SER 161 H -0.05 0.29 0.27 -0.55 8.46 8.42 2jvvA10 SER 161 HA -0.14 0.16 0.90 -0.75 4.49 4.66 2jvvA10 SER 161 HB2 -0.07 -0.03 -0.28 -0.04 3.95 3.53 2jvvA10 SER 161 HB3 -0.06 -0.01 -0.02 -0.04 3.93 3.80 2jvvA10 VAL 162 H -0.12 0.38 0.13 -0.55 8.24 8.07 2jvvA10 VAL 162 HA 0.00 0.23 0.79 -0.75 4.13 4.40 2jvvA10 VAL 162 HB 0.00 -0.05 0.11 -0.04 2.12 2.14 2jvvA10 VAL 162 HG13 0.00 0.03 -0.14 -0.04 0.97 0.83 2jvvA10 VAL 162 HG23 -0.13 0.01 -0.11 -0.04 0.95 0.67 2jvvA10 SER 163 H 0.01 0.39 0.14 -0.55 8.46 8.46 2jvvA10 SER 163 HA -0.05 0.02 0.46 -0.75 4.49 4.17 2jvvA10 SER 163 HB2 -0.03 0.05 0.25 -0.04 3.95 4.18 2jvvA10 SER 163 HB3 -0.09 0.01 0.08 -0.04 3.93 3.88 2jvvA10 ILE 164 H -0.05 0.43 0.18 -0.55 8.25 8.26 2jvvA10 ILE 164 HA -0.08 0.11 0.66 -0.75 4.18 4.12 2jvvA10 ILE 164 HB -0.01 0.32 0.15 -0.04 1.89 2.30 2jvvA10 ILE 164 HG12 -0.28 0.03 -0.10 -0.04 1.49 1.09 2jvvA10 ILE 164 HG13 -0.07 0.02 -0.17 -0.04 1.21 0.96 2jvvA10 ILE 164 HG23 0.03 -0.08 0.04 -0.04 0.93 0.88 2jvvA10 ILE 164 HD13 0.03 0.00 -0.02 -0.04 0.88 0.85 2jvvA10 PHE 165 H 0.09 0.16 0.14 -0.55 8.34 8.18 2jvvA10 PHE 165 HA 0.03 0.09 0.32 -0.75 4.62 4.30 2jvvA10 PHE 165 HB2 0.03 -0.07 0.14 -0.04 3.15 3.21 2jvvA10 PHE 165 HB3 0.02 0.04 0.00 -0.04 3.06 3.08 2jvvA10 PHE 165 HD2 0.05 -0.01 0.07 -0.04 7.28 7.35 2jvvA10 PHE 165 HE2 0.06 0.01 0.03 -0.04 7.38 7.44 2jvvA10 PHE 165 HZ 0.04 0.00 0.02 -0.04 7.32 7.34 2jvvA10 GLY 166 H 0.16 0.03 -0.14 -0.55 8.43 7.93 2jvvA10 GLY 166 HA2 0.07 0.03 0.35 -0.51 4.01 3.95 2jvvA10 GLY 166 HA3 0.06 -0.02 0.25 -0.51 4.01 3.79 2jvvA10 ARG 167 H 0.03 0.11 -0.55 -0.55 8.46 7.49 2jvvA10 ARG 167 HA 0.01 0.02 0.28 -0.75 4.34 3.89 2jvvA10 ARG 167 HB2 0.02 -0.03 -0.55 -0.04 1.90 1.29 2jvvA10 ARG 167 HB3 0.00 0.05 -0.05 -0.04 1.80 1.76 2jvvA10 ARG 167 HG2 0.01 -0.14 0.18 -0.04 1.67 1.67 2jvvA10 ARG 167 HG3 0.02 0.24 0.32 -0.04 1.67 2.21 2jvvA10 ARG 167 HD2 0.00 -0.04 0.05 -0.04 3.22 3.20 2jvvA10 ARG 167 HD3 0.01 -0.05 0.07 -0.04 3.22 3.20 2jvvA10 ALA 168 H -0.01 0.09 0.14 -0.55 8.40 8.07 2jvvA10 ALA 168 HA -0.03 0.13 0.60 -0.75 4.34 4.28 2jvvA10 ALA 168 HB3 -0.03 -0.01 0.06 -0.04 1.41 1.39 2jvvA10 THR 169 H -0.05 0.37 0.25 -0.55 8.28 8.31 2jvvA10 THR 169 HA -0.04 0.26 0.91 -0.75 4.39 4.77 2jvvA10 THR 169 HB -0.02 -0.09 0.25 -0.04 4.32 4.42 2jvvA10 THR 169 HG23 -0.03 0.01 -0.07 -0.04 1.22 1.08 2jvvA10 PRO 170 HA -0.11 -0.05 0.34 -0.51 4.44 4.11 2jvvA10 PRO 170 HB2 -0.07 0.03 -0.02 -0.04 2.28 2.18 2jvvA10 PRO 170 HB3 -0.06 -0.01 0.02 -0.04 2.02 1.93 2jvvA10 PRO 170 HG2 -0.05 0.04 0.10 -0.04 2.03 2.07 2jvvA10 PRO 170 HG3 -0.04 0.04 0.03 -0.04 2.03 2.02 2jvvA10 PRO 170 HD2 -0.05 0.16 0.15 -0.04 3.68 3.90 2jvvA10 PRO 170 HD3 -0.04 0.13 -0.16 -0.04 3.65 3.53 2jvvA10 VAL 171 H -0.20 0.51 0.38 -0.55 8.24 8.38 2jvvA10 VAL 171 HA -0.17 0.13 0.88 -0.75 4.13 4.22 2jvvA10 VAL 171 HB -0.33 -0.03 0.04 -0.04 2.12 1.75 2jvvA10 VAL 171 HG13 -0.68 -0.02 -0.35 -0.04 0.97 -0.11 2jvvA10 VAL 171 HG23 -0.50 0.03 -0.01 -0.04 0.95 0.44 2jvvA10 GLU 172 H -0.12 0.14 0.14 -0.55 8.60 8.22 2jvvA10 GLU 172 HA -0.10 0.24 1.14 -0.75 4.29 4.82 2jvvA10 GLU 172 HB2 -0.07 -0.03 0.08 -0.04 2.09 2.03 2jvvA10 GLU 172 HB3 -0.08 -0.01 -0.15 -0.04 1.99 1.71 2jvvA10 GLU 172 HG2 -0.07 -0.03 -0.21 -0.04 2.34 1.99 2jvvA10 GLU 172 HG3 -0.07 -0.03 -0.16 -0.04 2.34 2.03 2jvvA10 LEU 173 H -0.09 0.54 0.34 -0.55 8.37 8.61 2jvvA10 LEU 173 HA -0.07 0.14 0.94 -0.75 4.35 4.61 2jvvA10 LEU 173 HB2 -0.07 0.01 -0.05 -0.04 1.64 1.50 2jvvA10 LEU 173 HB3 -0.04 -0.04 -0.05 -0.04 1.64 1.47 2jvvA10 LEU 173 HG -0.11 -0.01 -0.48 -0.04 1.64 1.00 2jvvA10 LEU 173 HD13 -0.03 0.01 -0.18 -0.04 0.93 0.69 2jvvA10 LEU 173 HD23 -0.05 0.05 -0.17 -0.04 0.89 0.69 2jvvA10 ASP 174 H -0.09 0.12 0.15 -0.55 8.40 8.03 2jvvA10 ASP 174 HA -0.32 0.17 0.50 -0.75 4.63 4.22 2jvvA10 ASP 174 HB2 -0.12 -0.08 0.13 -0.04 2.71 2.60 2jvvA10 ASP 174 HB3 -0.29 -0.05 0.21 -0.04 2.70 2.53 2jvvA10 PHE 175 H -0.74 0.20 0.16 -0.55 8.34 7.41 2jvvA10 PHE 175 HA -0.21 0.14 0.41 -0.75 4.62 4.20 2jvvA10 PHE 175 HB2 0.03 -0.02 0.08 -0.04 3.15 3.20 2jvvA10 PHE 175 HB3 0.08 0.06 0.05 -0.04 3.06 3.21 2jvvA10 PHE 175 HD2 -0.09 0.03 -0.09 -0.04 7.28 7.09 2jvvA10 PHE 175 HE2 -0.06 -0.01 -0.19 -0.04 7.38 7.07 2jvvA10 PHE 175 HZ -0.06 -0.05 -0.08 -0.04 7.32 7.09 2jvvA10 SER 176 H 0.02 0.01 -0.07 -0.55 8.46 7.88 2jvvA10 SER 176 HA 0.09 0.18 0.45 -0.75 4.49 4.45 2jvvA10 SER 176 HB2 0.00 -0.04 -0.01 -0.04 3.95 3.86 2jvvA10 SER 176 HB3 0.03 0.05 0.04 -0.04 3.93 4.01 2jvvA10 GLN 177 H -0.01 -0.09 -0.54 -0.55 8.47 7.28 2jvvA10 GLN 177 HA 0.02 0.05 0.38 -0.75 4.36 4.05 2jvvA10 GLN 177 HB2 -0.03 0.06 0.05 -0.04 2.15 2.19 2jvvA10 GLN 177 HB3 0.00 0.04 0.02 -0.04 2.02 2.03 2jvvA10 GLN 177 HG2 -0.01 0.06 0.00 -0.04 2.40 2.41 2jvvA10 GLN 177 HG3 -0.04 -0.07 0.02 -0.04 2.39 2.26 2jvvA10 GLN 177 HE21 -0.03 0.03 0.02 -0.04 6.97 6.95 2jvvA10 GLN 177 HE22 -0.03 0.06 0.05 -0.04 7.69 7.72 2jvvA10 VAL 178 H 0.02 0.28 -0.43 -0.55 8.24 7.56 2jvvA10 VAL 178 HA 0.04 0.11 1.10 -0.75 4.13 4.62 2jvvA10 VAL 178 HB 0.00 0.06 0.02 -0.04 2.12 2.16 2jvvA10 VAL 178 HG13 -0.02 -0.04 -0.29 -0.04 0.97 0.58 2jvvA10 VAL 178 HG23 -0.11 0.02 -0.21 -0.04 0.95 0.60 2jvvA10 GLU 179 H 0.07 0.63 0.33 -0.55 8.60 9.08 2jvvA10 GLU 179 HA 0.16 0.22 0.94 -0.75 4.29 4.85 2jvvA10 GLU 179 HB2 0.07 -0.05 -0.01 -0.04 2.09 2.06 2jvvA10 GLU 179 HB3 0.08 0.02 0.04 -0.04 1.99 2.09 2jvvA10 GLU 179 HG2 0.06 -0.05 -0.42 -0.04 2.34 1.89 2jvvA10 GLU 179 HG3 0.05 -0.02 -0.11 -0.04 2.34 2.22 2jvvA10 LYS 180 H 0.22 0.13 0.12 -0.55 8.42 8.34 2jvvA10 LYS 180 HA 0.40 0.03 0.44 -0.75 4.32 4.43 2jvvA10 LYS 180 HB2 -0.07 0.23 0.17 -0.04 1.87 2.17 2jvvA10 LYS 180 HB3 -0.00 -0.12 0.14 -0.04 1.79 1.78 2jvvA10 LYS 180 HG2 -0.03 -0.05 -0.03 -0.04 1.46 1.31 2jvvA10 LYS 180 HG3 -0.12 0.03 0.07 -0.04 1.46 1.39 2jvvA10 LYS 180 HD2 -0.41 0.27 0.10 -0.04 1.69 1.61 2jvvA10 LYS 180 HD3 -0.14 -0.13 0.10 -0.04 1.68 1.46 2jvvA10 LYS 180 HE2 -0.15 -0.03 0.06 -0.04 2.99 2.82 2jvvA10 LYS 180 HE3 -0.34 0.32 0.05 -0.04 2.99 2.98 2jvvA10 ALA 181 H 0.11 0.39 0.22 -0.55 8.40 8.58 2jvvA10 ALA 181 HA 0.05 0.10 0.10 -0.75 4.34 3.83 2jvvA10 ALA 181 HB3 0.04 0.02 -0.10 -0.04 1.41 1.33