============================================================================= 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 5.736 -4.424 17.249 -99.200 -91.000 PHE 19 1.000 14.593 6.478 8.978 -99.200 -91.000 PHE 22 1.000 17.810 8.517 15.173 -99.200 -91.000 TYR 31 0.840 -1.867 -6.319 13.221 -99.200 -91.000 PHE 43 1.000 18.016 14.845 9.123 -99.200 -91.000 PHE 53 1.000 5.647 -7.413 12.738 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jvvA4 ARG 123 H 0.01 0.03 -0.00 -0.55 8.46 7.94 2jvvA4 ARG 123 HA 0.02 -0.03 0.22 -0.75 4.34 3.79 2jvvA4 ARG 123 HB2 0.01 -0.05 0.04 -0.04 1.90 1.86 2jvvA4 ARG 123 HB3 0.02 0.04 -0.03 -0.04 1.80 1.79 2jvvA4 ARG 123 HG2 0.02 -0.00 0.04 -0.04 1.67 1.68 2jvvA4 ARG 123 HG3 0.01 -0.03 0.03 -0.04 1.67 1.64 2jvvA4 ARG 123 HD2 0.02 0.02 -0.00 -0.04 3.22 3.22 2jvvA4 ARG 123 HD3 0.01 -0.02 0.01 -0.04 3.22 3.18 2jvvA4 PRO 124 HA 0.00 0.03 0.42 -0.51 4.44 4.38 2jvvA4 PRO 124 HB2 0.10 0.04 0.05 -0.04 2.28 2.43 2jvvA4 PRO 124 HB3 0.06 0.08 0.20 -0.04 2.02 2.32 2jvvA4 PRO 124 HG2 0.08 0.05 0.05 -0.04 2.03 2.17 2jvvA4 PRO 124 HG3 0.06 0.06 0.10 -0.04 2.03 2.21 2jvvA4 PRO 124 HD2 0.04 0.09 0.15 -0.04 3.68 3.91 2jvvA4 PRO 124 HD3 0.03 0.11 0.17 -0.04 3.65 3.92 2jvvA4 LYS 125 H -0.09 0.09 0.21 -0.55 8.42 8.07 2jvvA4 LYS 125 HA -0.04 0.18 0.70 -0.75 4.32 4.40 2jvvA4 LYS 125 HB2 -0.19 0.03 0.14 -0.04 1.87 1.82 2jvvA4 LYS 125 HB3 -0.13 -0.08 0.10 -0.04 1.79 1.64 2jvvA4 LYS 125 HG2 -0.04 0.05 0.02 -0.04 1.46 1.44 2jvvA4 LYS 125 HG3 -0.06 0.05 0.04 -0.04 1.46 1.45 2jvvA4 LYS 125 HD2 -0.04 0.03 0.02 -0.04 1.69 1.65 2jvvA4 LYS 125 HD3 -0.07 0.01 0.04 -0.04 1.68 1.61 2jvvA4 LYS 125 HE2 -0.06 -0.00 0.02 -0.04 2.99 2.91 2jvvA4 LYS 125 HE3 -0.05 -0.03 0.03 -0.04 2.99 2.90 2jvvA4 THR 126 H -0.03 0.18 0.12 -0.55 8.28 8.00 2jvvA4 THR 126 HA 0.13 0.18 0.53 -0.75 4.39 4.47 2jvvA4 THR 126 HB 0.59 -0.01 0.15 -0.04 4.32 5.02 2jvvA4 THR 126 HG23 0.21 0.01 -0.01 -0.04 1.22 1.38 2jvvA4 LEU 127 H -0.37 0.02 -0.70 -0.55 8.37 6.78 2jvvA4 LEU 127 HA 0.03 0.14 0.70 -0.75 4.35 4.46 2jvvA4 LEU 127 HB2 -0.16 -0.01 0.13 -0.04 1.64 1.55 2jvvA4 LEU 127 HB3 -0.05 0.04 0.00 -0.04 1.64 1.59 2jvvA4 LEU 127 HG -0.06 -0.12 -0.05 -0.04 1.64 1.36 2jvvA4 LEU 127 HD13 -0.03 0.01 -0.01 -0.04 0.93 0.86 2jvvA4 LEU 127 HD23 0.04 0.03 -0.14 -0.04 0.89 0.77 2jvvA4 PHE 128 H 0.14 0.26 0.04 -0.55 8.34 8.22 2jvvA4 PHE 128 HA -0.04 0.17 0.81 -0.75 4.62 4.80 2jvvA4 PHE 128 HB2 -0.23 -0.04 -0.03 -0.04 3.15 2.81 2jvvA4 PHE 128 HB3 -0.15 0.01 -0.08 -0.04 3.06 2.79 2jvvA4 PHE 128 HD2 -0.29 0.05 -0.14 -0.04 7.28 6.86 2jvvA4 PHE 128 HE2 -0.25 -0.08 -0.11 -0.04 7.38 6.90 2jvvA4 PHE 128 HZ -0.12 0.02 -0.10 -0.04 7.32 7.07 2jvvA4 GLU 129 H 0.09 0.23 0.14 -0.55 8.60 8.51 2jvvA4 GLU 129 HA 0.09 0.13 0.70 -0.75 4.29 4.46 2jvvA4 GLU 129 HB2 0.05 -0.04 -0.20 -0.04 2.09 1.86 2jvvA4 GLU 129 HB3 0.05 0.11 -0.10 -0.04 1.99 2.01 2jvvA4 GLU 129 HG2 0.13 -0.00 0.13 -0.04 2.34 2.55 2jvvA4 GLU 129 HG3 0.15 -0.00 -0.13 -0.04 2.34 2.32 2jvvA4 PRO 130 HA 0.00 0.42 0.43 -0.51 4.44 4.79 2jvvA4 PRO 130 HB2 0.01 0.03 0.02 -0.04 2.28 2.30 2jvvA4 PRO 130 HB3 0.01 0.10 0.10 -0.04 2.02 2.19 2jvvA4 PRO 130 HG2 0.03 0.03 0.10 -0.04 2.03 2.15 2jvvA4 PRO 130 HG3 0.03 0.03 0.10 -0.04 2.03 2.15 2jvvA4 PRO 130 HD2 0.06 0.09 0.16 -0.04 3.68 3.95 2jvvA4 PRO 130 HD3 0.05 0.09 0.18 -0.04 3.65 3.93 2jvvA4 GLY 131 H 0.00 0.31 0.21 -0.55 8.43 8.41 2jvvA4 GLY 131 HA2 0.01 -0.04 0.31 -0.51 4.01 3.78 2jvvA4 GLY 131 HA3 0.01 0.16 0.72 -0.51 4.01 4.39 2jvvA4 GLU 132 H 0.02 0.37 -0.00 -0.55 8.60 8.45 2jvvA4 GLU 132 HA 0.02 0.12 0.78 -0.75 4.29 4.45 2jvvA4 GLU 132 HB2 0.07 -0.02 0.24 -0.04 2.09 2.34 2jvvA4 GLU 132 HB3 0.05 0.06 0.07 -0.04 1.99 2.13 2jvvA4 GLU 132 HG2 0.01 0.03 -0.05 -0.04 2.34 2.29 2jvvA4 GLU 132 HG3 0.03 0.14 -0.15 -0.04 2.34 2.31 2jvvA4 MET 133 H 0.02 0.16 0.22 -0.55 8.47 8.33 2jvvA4 MET 133 HA 0.01 0.13 0.73 -0.75 4.52 4.63 2jvvA4 MET 133 HB2 0.01 -0.03 0.08 -0.04 2.15 2.17 2jvvA4 MET 133 HB3 0.02 0.01 0.17 -0.04 2.03 2.19 2jvvA4 MET 133 HG2 0.02 0.01 -0.19 -0.04 2.63 2.43 2jvvA4 MET 133 HG3 0.02 0.09 0.14 -0.04 2.56 2.77 2jvvA4 MET 133 HE3 0.01 -0.01 -0.07 -0.04 2.10 2.00 2jvvA4 VAL 134 H 0.01 0.96 0.49 -0.55 8.24 9.15 2jvvA4 VAL 134 HA 0.07 0.05 0.97 -0.75 4.13 4.46 2jvvA4 VAL 134 HB -0.07 -0.03 -0.16 -0.04 2.12 1.82 2jvvA4 VAL 134 HG13 -0.13 0.04 -0.13 -0.04 0.97 0.71 2jvvA4 VAL 134 HG23 -0.03 0.01 -0.40 -0.04 0.95 0.49 2jvvA4 ARG 135 H 0.01 0.51 0.29 -0.55 8.46 8.71 2jvvA4 ARG 135 HA 0.03 0.23 0.99 -0.75 4.34 4.84 2jvvA4 ARG 135 HB2 0.02 0.02 -0.20 -0.04 1.90 1.70 2jvvA4 ARG 135 HB3 0.03 -0.09 0.04 -0.04 1.80 1.73 2jvvA4 ARG 135 HG2 0.02 0.05 -0.16 -0.04 1.67 1.54 2jvvA4 ARG 135 HG3 0.01 0.00 -0.01 -0.04 1.67 1.64 2jvvA4 ARG 135 HD2 0.01 0.00 -0.10 -0.04 3.22 3.10 2jvvA4 ARG 135 HD3 0.02 -0.02 -0.12 -0.04 3.22 3.06 2jvvA4 VAL 136 H 0.06 0.34 0.27 -0.55 8.24 8.36 2jvvA4 VAL 136 HA 0.02 0.23 1.09 -0.75 4.13 4.71 2jvvA4 VAL 136 HB 0.18 0.35 0.15 -0.04 2.12 2.76 2jvvA4 VAL 136 HG13 0.11 -0.07 -0.17 -0.04 0.97 0.80 2jvvA4 VAL 136 HG23 0.01 0.01 -0.20 -0.04 0.95 0.73 2jvvA4 ASN 137 H 0.04 0.58 0.30 -0.55 8.53 8.91 2jvvA4 ASN 137 HA 0.05 0.03 0.95 -0.75 4.76 5.03 2jvvA4 ASN 137 HB2 0.02 -0.02 0.18 -0.04 2.88 3.02 2jvvA4 ASN 137 HB3 0.02 -0.03 -0.11 -0.04 2.79 2.64 2jvvA4 ASN 137 HD21 0.02 -0.09 -0.14 -0.04 7.03 6.79 2jvvA4 ASN 137 HD22 0.03 0.21 -0.13 -0.04 7.74 7.81 2jvvA4 ASP 138 H 0.07 0.14 0.08 -0.55 8.40 8.15 2jvvA4 ASP 138 HA 0.05 0.18 0.84 -0.75 4.63 4.94 2jvvA4 ASP 138 HB2 0.04 -0.02 0.07 -0.04 2.71 2.76 2jvvA4 ASP 138 HB3 0.04 -0.07 0.11 -0.04 2.70 2.75 2jvvA4 GLY 139 H 0.06 0.10 0.12 -0.55 8.43 8.16 2jvvA4 GLY 139 HA2 0.06 0.06 0.38 -0.51 4.01 4.00 2jvvA4 GLY 139 HA3 0.13 0.05 0.37 -0.51 4.01 4.06 2jvvA4 PRO 140 HA -0.05 0.08 0.33 -0.51 4.44 4.30 2jvvA4 PRO 140 HB2 -0.48 0.07 -0.01 -0.04 2.28 1.81 2jvvA4 PRO 140 HB3 -0.14 0.02 0.12 -0.04 2.02 1.97 2jvvA4 PRO 140 HG2 -0.57 0.06 0.02 -0.04 2.03 1.50 2jvvA4 PRO 140 HG3 -0.13 0.05 0.07 -0.04 2.03 1.98 2jvvA4 PRO 140 HD2 0.15 0.10 0.21 -0.04 3.68 4.10 2jvvA4 PRO 140 HD3 0.02 0.12 0.21 -0.04 3.65 3.95 2jvvA4 PHE 141 H 0.14 0.03 -0.58 -0.55 8.34 7.38 2jvvA4 PHE 141 HA -0.26 0.10 0.42 -0.75 4.62 4.12 2jvvA4 PHE 141 HB2 -0.03 0.04 -0.05 -0.04 3.15 3.07 2jvvA4 PHE 141 HB3 -0.06 -0.04 0.03 -0.04 3.06 2.95 2jvvA4 PHE 141 HD2 -0.17 -0.03 -0.03 -0.04 7.28 7.01 2jvvA4 PHE 141 HE2 -0.14 -0.00 0.01 -0.04 7.38 7.21 2jvvA4 PHE 141 HZ -0.10 0.01 -0.03 -0.04 7.32 7.16 2jvvA4 ALA 142 H 0.17 0.40 -0.68 -0.55 8.40 7.74 2jvvA4 ALA 142 HA 0.15 -0.13 -0.06 -0.75 4.34 3.55 2jvvA4 ALA 142 HB3 0.08 0.04 -0.29 -0.04 1.41 1.20 2jvvA4 ASP 143 H 0.05 0.61 0.41 -0.55 8.40 8.92 2jvvA4 ASP 143 HA -0.09 -0.06 0.38 -0.75 4.63 4.11 2jvvA4 ASP 143 HB2 -0.30 0.28 0.25 -0.04 2.71 2.90 2jvvA4 ASP 143 HB3 -0.23 -0.09 0.18 -0.04 2.70 2.51 2jvvA4 PHE 144 H 0.10 0.15 0.12 -0.55 8.34 8.16 2jvvA4 PHE 144 HA 0.00 0.08 0.75 -0.75 4.62 4.70 2jvvA4 PHE 144 HB2 0.07 0.29 -0.04 -0.04 3.15 3.43 2jvvA4 PHE 144 HB3 0.04 -0.10 -0.10 -0.04 3.06 2.86 2jvvA4 PHE 144 HD2 -0.01 -0.00 -0.48 -0.04 7.28 6.75 2jvvA4 PHE 144 HE2 -0.07 -0.02 0.00 -0.04 7.38 7.26 2jvvA4 PHE 144 HZ -0.07 -0.10 0.01 -0.04 7.32 7.12 2jvvA4 ASN 145 H 0.10 0.14 0.15 -0.55 8.53 8.37 2jvvA4 ASN 145 HA 0.05 0.25 0.89 -0.75 4.76 5.19 2jvvA4 ASN 145 HB2 0.04 -0.04 0.15 -0.04 2.88 2.99 2jvvA4 ASN 145 HB3 0.03 0.04 0.09 -0.04 2.79 2.90 2jvvA4 ASN 145 HD21 0.00 -0.00 0.02 -0.04 7.03 7.01 2jvvA4 ASN 145 HD22 -0.01 0.00 -0.02 -0.04 7.74 7.67 2jvvA4 GLY 146 H 0.03 0.50 0.33 -0.55 8.43 8.74 2jvvA4 GLY 146 HA2 0.02 0.12 0.68 -0.51 4.01 4.32 2jvvA4 GLY 146 HA3 0.00 0.06 0.22 -0.51 4.01 3.78 2jvvA4 VAL 147 H -0.02 0.21 0.23 -0.55 8.24 8.11 2jvvA4 VAL 147 HA -0.00 0.31 0.99 -0.75 4.13 4.67 2jvvA4 VAL 147 HB -0.01 -0.04 -0.04 -0.04 2.12 2.00 2jvvA4 VAL 147 HG13 0.00 0.02 -0.36 -0.04 0.97 0.58 2jvvA4 VAL 147 HG23 0.00 0.01 -0.30 -0.04 0.95 0.62 2jvvA4 VAL 148 H -0.01 0.54 0.15 -0.55 8.24 8.38 2jvvA4 VAL 148 HA -0.07 0.18 0.59 -0.75 4.13 4.08 2jvvA4 VAL 148 HB -0.01 0.05 0.01 -0.04 2.12 2.12 2jvvA4 VAL 148 HG13 -0.08 -0.01 -0.36 -0.04 0.97 0.49 2jvvA4 VAL 148 HG23 -0.11 -0.03 -0.24 -0.04 0.95 0.53 2jvvA4 GLU 149 H -0.05 0.53 0.40 -0.55 8.60 8.93 2jvvA4 GLU 149 HA -0.02 0.01 0.50 -0.75 4.29 4.03 2jvvA4 GLU 149 HB2 -0.04 0.03 0.08 -0.04 2.09 2.13 2jvvA4 GLU 149 HB3 -0.02 -0.01 0.05 -0.04 1.99 1.96 2jvvA4 GLU 149 HG2 -0.02 -0.02 -0.02 -0.04 2.34 2.24 2jvvA4 GLU 149 HG3 -0.04 0.04 0.07 -0.04 2.34 2.37 2jvvA4 GLU 150 H -0.05 0.35 0.06 -0.55 8.60 8.41 2jvvA4 GLU 150 HA -0.02 0.17 0.74 -0.75 4.29 4.42 2jvvA4 GLU 150 HB2 -0.03 0.06 -0.20 -0.04 2.09 1.89 2jvvA4 GLU 150 HB3 -0.04 -0.06 -0.04 -0.04 1.99 1.81 2jvvA4 GLU 150 HG2 -0.03 0.05 -0.13 -0.04 2.34 2.18 2jvvA4 GLU 150 HG3 -0.01 0.03 0.10 -0.04 2.34 2.42 2jvvA4 VAL 151 H -0.04 0.23 0.16 -0.55 8.24 8.04 2jvvA4 VAL 151 HA -0.14 0.15 0.97 -0.75 4.13 4.36 2jvvA4 VAL 151 HB -0.16 -0.01 0.06 -0.04 2.12 1.97 2jvvA4 VAL 151 HG13 -0.55 0.02 -0.05 -0.04 0.97 0.35 2jvvA4 VAL 151 HG23 -0.05 -0.02 -0.47 -0.04 0.95 0.36 2jvvA4 ASP 152 H -0.16 0.54 0.13 -0.55 8.40 8.35 2jvvA4 ASP 152 HA -0.03 0.19 0.93 -0.75 4.63 4.96 2jvvA4 ASP 152 HB2 -0.03 0.05 0.08 -0.04 2.71 2.77 2jvvA4 ASP 152 HB3 -0.00 -0.14 0.07 -0.04 2.70 2.58 2jvvA4 TYR 153 H -0.02 0.26 0.04 -0.55 8.29 8.02 2jvvA4 TYR 153 HA 0.14 0.11 0.46 -0.75 4.56 4.51 2jvvA4 TYR 153 HB2 0.05 -0.03 0.13 -0.04 3.06 3.16 2jvvA4 TYR 153 HB3 0.06 0.07 0.06 -0.04 2.98 3.13 2jvvA4 TYR 153 HD2 0.12 0.00 0.06 -0.04 7.15 7.29 2jvvA4 TYR 153 HE2 0.10 0.02 0.05 -0.04 6.85 6.99 2jvvA4 GLU 154 H 0.15 0.06 -0.11 -0.55 8.60 8.15 2jvvA4 GLU 154 HA 0.06 0.12 0.42 -0.75 4.29 4.13 2jvvA4 GLU 154 HB2 0.05 -0.06 0.06 -0.04 2.09 2.10 2jvvA4 GLU 154 HB3 0.03 0.07 0.01 -0.04 1.99 2.06 2jvvA4 GLU 154 HG2 0.05 0.05 0.04 -0.04 2.34 2.44 2jvvA4 GLU 154 HG3 0.09 -0.08 0.07 -0.04 2.34 2.39 2jvvA4 LYS 155 H 0.03 -0.02 -0.36 -0.55 8.42 7.52 2jvvA4 LYS 155 HA -0.00 0.17 0.60 -0.75 4.32 4.33 2jvvA4 LYS 155 HB2 0.00 -0.04 -0.00 -0.04 1.87 1.78 2jvvA4 LYS 155 HB3 -0.00 0.03 0.05 -0.04 1.79 1.82 2jvvA4 LYS 155 HG2 0.00 0.07 -0.08 -0.04 1.46 1.41 2jvvA4 LYS 155 HG3 0.01 -0.11 -0.08 -0.04 1.46 1.24 2jvvA4 LYS 155 HD2 -0.00 -0.02 -0.05 -0.04 1.69 1.57 2jvvA4 LYS 155 HD3 -0.01 0.03 -0.04 -0.04 1.68 1.62 2jvvA4 LYS 155 HE2 0.00 0.02 -0.04 -0.04 2.99 2.93 2jvvA4 LYS 155 HE3 0.01 -0.03 -0.04 -0.04 2.99 2.88 2jvvA4 SER 156 H 0.02 0.16 -0.64 -0.55 8.46 7.45 2jvvA4 SER 156 HA -0.06 -0.03 0.36 -0.75 4.49 4.01 2jvvA4 SER 156 HB2 -0.36 -0.13 0.23 -0.04 3.95 3.64 2jvvA4 SER 156 HB3 -0.20 0.04 0.03 -0.04 3.93 3.77 2jvvA4 ARG 157 H 0.08 0.30 -0.09 -0.55 8.46 8.21 2jvvA4 ARG 157 HA 0.11 0.19 0.84 -0.75 4.34 4.73 2jvvA4 ARG 157 HB2 0.01 0.19 -0.26 -0.04 1.90 1.79 2jvvA4 ARG 157 HB3 -0.01 -0.12 -0.15 -0.04 1.80 1.48 2jvvA4 ARG 157 HG2 -0.03 -0.03 -0.13 -0.04 1.67 1.44 2jvvA4 ARG 157 HG3 -0.05 -0.05 -0.08 -0.04 1.67 1.45 2jvvA4 ARG 157 HD2 -0.03 0.08 -0.36 -0.04 3.22 2.86 2jvvA4 ARG 157 HD3 0.02 0.14 0.05 -0.04 3.22 3.40 2jvvA4 LEU 158 H -0.08 0.49 0.20 -0.55 8.37 8.44 2jvvA4 LEU 158 HA -0.18 0.12 0.98 -0.75 4.35 4.51 2jvvA4 LEU 158 HB2 -0.32 0.07 0.04 -0.04 1.64 1.39 2jvvA4 LEU 158 HB3 -0.33 0.00 -0.13 -0.04 1.64 1.14 2jvvA4 LEU 158 HG -0.50 0.01 -0.16 -0.04 1.64 0.95 2jvvA4 LEU 158 HD13 -0.76 0.03 -0.44 -0.04 0.93 -0.28 2jvvA4 LEU 158 HD23 -1.49 0.01 -0.19 -0.04 0.89 -0.82 2jvvA4 LYS 159 H -0.12 0.57 0.20 -0.55 8.42 8.51 2jvvA4 LYS 159 HA -0.11 0.16 0.65 -0.75 4.32 4.27 2jvvA4 LYS 159 HB2 -0.07 -0.02 -0.06 -0.04 1.87 1.68 2jvvA4 LYS 159 HB3 -0.07 -0.15 0.30 -0.04 1.79 1.83 2jvvA4 LYS 159 HG2 -0.07 -0.03 -0.24 -0.04 1.46 1.08 2jvvA4 LYS 159 HG3 -0.07 0.05 -0.18 -0.04 1.46 1.22 2jvvA4 LYS 159 HD2 -0.04 0.01 -0.11 -0.04 1.69 1.50 2jvvA4 LYS 159 HD3 -0.04 -0.06 -0.11 -0.04 1.68 1.42 2jvvA4 LYS 159 HE2 -0.05 0.04 -0.16 -0.04 2.99 2.78 2jvvA4 LYS 159 HE3 -0.03 0.02 -0.10 -0.04 2.99 2.83 2jvvA4 VAL 160 H -0.15 0.59 0.30 -0.55 8.24 8.43 2jvvA4 VAL 160 HA -0.09 0.22 1.11 -0.75 4.13 4.62 2jvvA4 VAL 160 HB -0.15 0.03 -0.11 -0.04 2.12 1.85 2jvvA4 VAL 160 HG13 -0.07 -0.06 -0.36 -0.04 0.97 0.45 2jvvA4 VAL 160 HG23 -0.15 -0.02 -0.44 -0.04 0.95 0.30 2jvvA4 SER 161 H -0.07 0.31 0.23 -0.55 8.46 8.39 2jvvA4 SER 161 HA -0.13 0.27 0.75 -0.75 4.49 4.63 2jvvA4 SER 161 HB2 -0.06 0.00 -0.10 -0.04 3.95 3.75 2jvvA4 SER 161 HB3 -0.04 0.00 0.04 -0.04 3.93 3.89 2jvvA4 VAL 162 H -0.07 0.41 0.08 -0.55 8.24 8.11 2jvvA4 VAL 162 HA 0.01 0.20 0.80 -0.75 4.13 4.39 2jvvA4 VAL 162 HB 0.13 -0.00 0.06 -0.04 2.12 2.27 2jvvA4 VAL 162 HG13 -0.08 0.05 -0.19 -0.04 0.97 0.71 2jvvA4 VAL 162 HG23 0.02 0.04 -0.20 -0.04 0.95 0.77 2jvvA4 SER 163 H 0.01 0.24 0.08 -0.55 8.46 8.25 2jvvA4 SER 163 HA -0.03 0.16 0.22 -0.75 4.49 4.08 2jvvA4 SER 163 HB2 0.01 -0.01 0.00 -0.04 3.95 3.91 2jvvA4 SER 163 HB3 0.02 0.02 0.17 -0.04 3.93 4.10 2jvvA4 ILE 164 H -0.17 0.59 0.25 -0.55 8.25 8.37 2jvvA4 ILE 164 HA -0.32 0.11 0.80 -0.75 4.18 4.01 2jvvA4 ILE 164 HB -0.72 0.05 0.06 -0.04 1.89 1.24 2jvvA4 ILE 164 HG12 -0.91 0.05 -0.16 -0.04 1.49 0.42 2jvvA4 ILE 164 HG13 -0.37 -0.03 -0.31 -0.04 1.21 0.46 2jvvA4 ILE 164 HG23 -1.67 -0.02 -0.02 -0.04 0.93 -0.82 2jvvA4 ILE 164 HD13 -0.80 0.01 -0.08 -0.04 0.88 -0.03 2jvvA4 PHE 165 H -0.09 0.20 0.16 -0.55 8.34 8.05 2jvvA4 PHE 165 HA -0.01 0.03 0.34 -0.75 4.62 4.22 2jvvA4 PHE 165 HB2 -0.02 0.25 0.14 -0.04 3.15 3.48 2jvvA4 PHE 165 HB3 -0.02 -0.02 0.17 -0.04 3.06 3.16 2jvvA4 PHE 165 HD2 -0.03 0.02 -0.01 -0.04 7.28 7.23 2jvvA4 PHE 165 HE2 -0.06 0.01 -0.02 -0.04 7.38 7.26 2jvvA4 PHE 165 HZ -0.10 0.01 -0.03 -0.04 7.32 7.16 2jvvA4 GLY 166 H 0.04 0.10 -0.62 -0.55 8.43 7.41 2jvvA4 GLY 166 HA2 0.04 -0.01 0.17 -0.51 4.01 3.70 2jvvA4 GLY 166 HA3 0.06 0.10 0.47 -0.51 4.01 4.14 2jvvA4 ARG 167 H 0.04 0.47 -0.63 -0.55 8.46 7.79 2jvvA4 ARG 167 HA 0.02 0.11 0.88 -0.75 4.34 4.60 2jvvA4 ARG 167 HB2 0.08 0.08 0.00 -0.04 1.90 2.02 2jvvA4 ARG 167 HB3 0.04 0.02 -0.00 -0.04 1.80 1.81 2jvvA4 ARG 167 HG2 0.04 0.01 -0.09 -0.04 1.67 1.59 2jvvA4 ARG 167 HG3 0.07 0.08 -0.35 -0.04 1.67 1.44 2jvvA4 ARG 167 HD2 0.04 -0.02 -0.02 -0.04 3.22 3.18 2jvvA4 ARG 167 HD3 0.04 -0.03 -0.04 -0.04 3.22 3.16 2jvvA4 ALA 168 H 0.01 0.10 0.09 -0.55 8.40 8.05 2jvvA4 ALA 168 HA -0.02 0.02 0.20 -0.75 4.34 3.79 2jvvA4 ALA 168 HB3 -0.01 0.00 -0.02 -0.04 1.41 1.34 2jvvA4 THR 169 H -0.02 0.12 -0.05 -0.55 8.28 7.78 2jvvA4 THR 169 HA 0.01 0.23 0.87 -0.75 4.39 4.74 2jvvA4 THR 169 HB 0.19 -0.15 0.30 -0.04 4.32 4.62 2jvvA4 THR 169 HG23 0.15 -0.00 -0.02 -0.04 1.22 1.31 2jvvA4 PRO 170 HA -0.09 -0.02 0.23 -0.51 4.44 4.05 2jvvA4 PRO 170 HB2 -0.06 0.02 -0.03 -0.04 2.28 2.18 2jvvA4 PRO 170 HB3 -0.05 -0.02 0.00 -0.04 2.02 1.92 2jvvA4 PRO 170 HG2 -0.03 0.04 0.06 -0.04 2.03 2.06 2jvvA4 PRO 170 HG3 -0.02 0.03 0.01 -0.04 2.03 2.01 2jvvA4 PRO 170 HD2 -0.01 0.18 0.06 -0.04 3.68 3.86 2jvvA4 PRO 170 HD3 -0.02 0.09 -0.21 -0.04 3.65 3.47 2jvvA4 VAL 171 H -0.21 0.81 0.59 -0.55 8.24 8.88 2jvvA4 VAL 171 HA -0.17 0.10 0.90 -0.75 4.13 4.21 2jvvA4 VAL 171 HB -0.41 -0.04 0.08 -0.04 2.12 1.70 2jvvA4 VAL 171 HG13 -0.34 0.05 -0.29 -0.04 0.97 0.34 2jvvA4 VAL 171 HG23 -0.91 -0.00 -0.02 -0.04 0.95 -0.03 2jvvA4 GLU 172 H -0.14 0.13 0.17 -0.55 8.60 8.21 2jvvA4 GLU 172 HA -0.13 0.33 1.00 -0.75 4.29 4.74 2jvvA4 GLU 172 HB2 -0.07 -0.02 0.09 -0.04 2.09 2.05 2jvvA4 GLU 172 HB3 -0.07 -0.02 -0.06 -0.04 1.99 1.81 2jvvA4 GLU 172 HG2 -0.08 -0.01 -0.20 -0.04 2.34 2.01 2jvvA4 GLU 172 HG3 -0.08 -0.02 -0.10 -0.04 2.34 2.10 2jvvA4 LEU 173 H -0.14 0.51 0.36 -0.55 8.37 8.56 2jvvA4 LEU 173 HA -0.08 0.17 0.91 -0.75 4.35 4.59 2jvvA4 LEU 173 HB2 -0.16 0.01 -0.07 -0.04 1.64 1.38 2jvvA4 LEU 173 HB3 -0.09 -0.04 -0.04 -0.04 1.64 1.43 2jvvA4 LEU 173 HG -0.21 0.05 -0.34 -0.04 1.64 1.09 2jvvA4 LEU 173 HD13 -0.13 0.00 -0.19 -0.04 0.93 0.58 2jvvA4 LEU 173 HD23 -0.19 0.01 -0.26 -0.04 0.89 0.40 2jvvA4 ASP 174 H -0.03 0.10 0.14 -0.55 8.40 8.07 2jvvA4 ASP 174 HA 0.08 0.25 0.67 -0.75 4.63 4.88 2jvvA4 ASP 174 HB2 0.03 -0.08 0.14 -0.04 2.71 2.76 2jvvA4 ASP 174 HB3 0.06 -0.02 0.16 -0.04 2.70 2.86 2jvvA4 PHE 175 H 0.42 0.25 0.17 -0.55 8.34 8.63 2jvvA4 PHE 175 HA -0.20 0.10 0.31 -0.75 4.62 4.07 2jvvA4 PHE 175 HB2 0.01 -0.06 0.17 -0.04 3.15 3.23 2jvvA4 PHE 175 HB3 0.07 0.06 -0.02 -0.04 3.06 3.13 2jvvA4 PHE 175 HD2 0.07 -0.04 0.00 -0.04 7.28 7.27 2jvvA4 PHE 175 HE2 0.09 0.03 -0.21 -0.04 7.38 7.24 2jvvA4 PHE 175 HZ 0.06 -0.04 -0.04 -0.04 7.32 7.25 2jvvA4 SER 176 H 0.15 0.03 -0.10 -0.55 8.46 7.99 2jvvA4 SER 176 HA 0.08 0.18 0.47 -0.75 4.49 4.47 2jvvA4 SER 176 HB2 0.05 -0.05 -0.01 -0.04 3.95 3.90 2jvvA4 SER 176 HB3 0.05 0.04 0.04 -0.04 3.93 4.02 2jvvA4 GLN 177 H 0.03 -0.09 -0.53 -0.55 8.47 7.33 2jvvA4 GLN 177 HA 0.02 0.03 0.36 -0.75 4.36 4.01 2jvvA4 GLN 177 HB2 0.01 -0.07 0.14 -0.04 2.15 2.19 2jvvA4 GLN 177 HB3 -0.03 0.11 0.12 -0.04 2.02 2.19 2jvvA4 GLN 177 HG2 0.00 0.02 -0.02 -0.04 2.40 2.36 2jvvA4 GLN 177 HG3 0.02 -0.01 0.06 -0.04 2.39 2.42 2jvvA4 GLN 177 HE21 0.04 0.03 -0.12 -0.04 6.97 6.87 2jvvA4 GLN 177 HE22 -0.01 0.09 -0.00 -0.04 7.69 7.72 2jvvA4 VAL 178 H -0.05 0.38 -0.45 -0.55 8.24 7.57 2jvvA4 VAL 178 HA -0.02 0.10 1.10 -0.75 4.13 4.56 2jvvA4 VAL 178 HB -0.11 0.04 0.02 -0.04 2.12 2.03 2jvvA4 VAL 178 HG13 -0.10 -0.06 -0.27 -0.04 0.97 0.49 2jvvA4 VAL 178 HG23 -0.35 0.03 -0.23 -0.04 0.95 0.36 2jvvA4 GLU 179 H 0.00 0.65 0.35 -0.55 8.60 9.06 2jvvA4 GLU 179 HA 0.09 0.23 0.94 -0.75 4.29 4.80 2jvvA4 GLU 179 HB2 0.04 -0.06 -0.04 -0.04 2.09 2.00 2jvvA4 GLU 179 HB3 0.05 -0.00 0.04 -0.04 1.99 2.04 2jvvA4 GLU 179 HG2 0.04 0.13 -0.26 -0.04 2.34 2.22 2jvvA4 GLU 179 HG3 0.03 -0.04 -0.27 -0.04 2.34 2.01 2jvvA4 LYS 180 H 0.18 0.13 0.13 -0.55 8.42 8.30 2jvvA4 LYS 180 HA 0.35 0.06 0.49 -0.75 4.32 4.46 2jvvA4 LYS 180 HB2 -0.02 0.23 0.16 -0.04 1.87 2.19 2jvvA4 LYS 180 HB3 0.00 -0.15 0.19 -0.04 1.79 1.80 2jvvA4 LYS 180 HG2 -0.03 0.02 -0.08 -0.04 1.46 1.33 2jvvA4 LYS 180 HG3 -0.12 0.04 0.04 -0.04 1.46 1.38 2jvvA4 LYS 180 HD2 -0.45 0.15 0.06 -0.04 1.69 1.40 2jvvA4 LYS 180 HD3 -0.14 -0.13 0.08 -0.04 1.68 1.45 2jvvA4 LYS 180 HE2 -0.15 0.01 0.03 -0.04 2.99 2.84 2jvvA4 LYS 180 HE3 -0.32 0.28 0.06 -0.04 2.99 2.97 2jvvA4 ALA 181 H 0.09 0.43 0.25 -0.55 8.40 8.63 2jvvA4 ALA 181 HA 0.03 0.12 0.31 -0.75 4.34 4.05 2jvvA4 ALA 181 HB3 0.03 -0.02 -0.19 -0.04 1.41 1.19