============================================================================= 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 5.694 -4.422 17.439 -99.200 -91.000 PHE 19 1.000 14.835 6.719 8.550 -99.200 -91.000 PHE 22 1.000 18.169 8.160 14.854 -99.200 -91.000 TYR 31 0.840 -1.805 -6.472 12.369 -99.200 -91.000 PHE 43 1.000 17.386 14.036 8.473 -99.200 -91.000 PHE 53 1.000 5.512 -7.183 12.306 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jvvA12 ARG 123 H -0.01 0.05 -0.05 -0.55 8.46 7.90 2jvvA12 ARG 123 HA -0.01 -0.04 0.22 -0.75 4.34 3.75 2jvvA12 ARG 123 HB2 -0.02 -0.06 0.06 -0.04 1.90 1.84 2jvvA12 ARG 123 HB3 -0.02 0.06 -0.06 -0.04 1.80 1.74 2jvvA12 ARG 123 HG2 -0.01 -0.02 0.04 -0.04 1.67 1.63 2jvvA12 ARG 123 HG3 -0.01 -0.03 0.01 -0.04 1.67 1.60 2jvvA12 ARG 123 HD2 -0.01 -0.02 0.01 -0.04 3.22 3.16 2jvvA12 ARG 123 HD3 -0.01 0.06 0.05 -0.04 3.22 3.28 2jvvA12 PRO 124 HA -0.03 0.01 0.38 -0.51 4.44 4.29 2jvvA12 PRO 124 HB2 -0.02 0.08 -0.07 -0.04 2.28 2.22 2jvvA12 PRO 124 HB3 -0.01 0.02 0.10 -0.04 2.02 2.10 2jvvA12 PRO 124 HG2 -0.01 0.02 0.01 -0.04 2.03 2.00 2jvvA12 PRO 124 HG3 -0.00 0.04 0.05 -0.04 2.03 2.08 2jvvA12 PRO 124 HD2 -0.01 0.09 0.14 -0.04 3.68 3.85 2jvvA12 PRO 124 HD3 -0.01 0.11 0.16 -0.04 3.65 3.87 2jvvA12 LYS 125 H -0.07 0.13 0.18 -0.55 8.42 8.11 2jvvA12 LYS 125 HA -0.08 0.17 0.83 -0.75 4.32 4.48 2jvvA12 LYS 125 HB2 -0.11 0.03 0.13 -0.04 1.87 1.88 2jvvA12 LYS 125 HB3 -0.12 -0.09 0.06 -0.04 1.79 1.60 2jvvA12 LYS 125 HG2 -0.06 0.05 -0.03 -0.04 1.46 1.39 2jvvA12 LYS 125 HG3 -0.05 0.04 -0.01 -0.04 1.46 1.40 2jvvA12 LYS 125 HD2 -0.05 0.00 0.02 -0.04 1.69 1.62 2jvvA12 LYS 125 HD3 -0.05 -0.02 0.02 -0.04 1.68 1.58 2jvvA12 LYS 125 HE2 -0.03 -0.02 0.00 -0.04 2.99 2.90 2jvvA12 LYS 125 HE3 -0.03 0.04 -0.01 -0.04 2.99 2.95 2jvvA12 THR 126 H -0.14 0.19 0.09 -0.55 8.28 7.86 2jvvA12 THR 126 HA -0.45 0.23 0.80 -0.75 4.39 4.21 2jvvA12 THR 126 HB -0.07 -0.01 0.15 -0.04 4.32 4.35 2jvvA12 THR 126 HG23 -0.05 0.04 -0.18 -0.04 1.22 0.99 2jvvA12 LEU 127 H -0.27 0.10 -0.32 -0.55 8.37 7.33 2jvvA12 LEU 127 HA -0.06 0.14 0.72 -0.75 4.35 4.40 2jvvA12 LEU 127 HB2 -0.09 -0.00 0.13 -0.04 1.64 1.64 2jvvA12 LEU 127 HB3 -0.02 0.05 -0.00 -0.04 1.64 1.63 2jvvA12 LEU 127 HG -0.10 -0.14 -0.03 -0.04 1.64 1.34 2jvvA12 LEU 127 HD13 -0.04 0.01 -0.01 -0.04 0.93 0.85 2jvvA12 LEU 127 HD23 -0.04 0.03 -0.12 -0.04 0.89 0.72 2jvvA12 PHE 128 H 0.12 0.23 0.01 -0.55 8.34 8.15 2jvvA12 PHE 128 HA 0.04 0.08 0.48 -0.75 4.62 4.47 2jvvA12 PHE 128 HB2 0.09 -0.05 0.03 -0.04 3.15 3.18 2jvvA12 PHE 128 HB3 0.06 0.01 -0.09 -0.04 3.06 3.00 2jvvA12 PHE 128 HD2 0.05 0.02 -0.05 -0.04 7.28 7.26 2jvvA12 PHE 128 HE2 0.02 -0.02 -0.10 -0.04 7.38 7.24 2jvvA12 PHE 128 HZ 0.08 0.04 -0.05 -0.04 7.32 7.35 2jvvA12 GLU 129 H 0.13 0.17 0.16 -0.55 8.60 8.51 2jvvA12 GLU 129 HA 0.12 0.17 0.84 -0.75 4.29 4.67 2jvvA12 GLU 129 HB2 0.05 -0.02 -0.01 -0.04 2.09 2.07 2jvvA12 GLU 129 HB3 0.06 0.09 -0.06 -0.04 1.99 2.04 2jvvA12 GLU 129 HG2 0.13 0.10 -0.14 -0.04 2.34 2.39 2jvvA12 GLU 129 HG3 0.06 -0.01 -0.19 -0.04 2.34 2.16 2jvvA12 PRO 130 HA 0.04 0.37 0.37 -0.51 4.44 4.70 2jvvA12 PRO 130 HB2 0.03 0.03 0.05 -0.04 2.28 2.34 2jvvA12 PRO 130 HB3 0.03 0.08 0.13 -0.04 2.02 2.22 2jvvA12 PRO 130 HG2 0.04 0.03 0.10 -0.04 2.03 2.16 2jvvA12 PRO 130 HG3 0.05 0.01 0.11 -0.04 2.03 2.16 2jvvA12 PRO 130 HD2 0.07 0.08 0.15 -0.04 3.68 3.94 2jvvA12 PRO 130 HD3 0.08 0.09 0.18 -0.04 3.65 3.96 2jvvA12 GLY 131 H 0.03 0.39 0.21 -0.55 8.43 8.51 2jvvA12 GLY 131 HA2 0.02 -0.06 0.28 -0.51 4.01 3.75 2jvvA12 GLY 131 HA3 0.03 0.16 0.76 -0.51 4.01 4.45 2jvvA12 GLU 132 H 0.06 0.32 0.10 -0.55 8.60 8.54 2jvvA12 GLU 132 HA 0.05 0.11 0.76 -0.75 4.29 4.45 2jvvA12 GLU 132 HB2 0.13 -0.03 0.18 -0.04 2.09 2.33 2jvvA12 GLU 132 HB3 0.09 0.05 0.08 -0.04 1.99 2.17 2jvvA12 GLU 132 HG2 0.06 0.19 -0.13 -0.04 2.34 2.41 2jvvA12 GLU 132 HG3 0.05 -0.14 0.11 -0.04 2.34 2.32 2jvvA12 MET 133 H 0.05 0.13 0.22 -0.55 8.47 8.32 2jvvA12 MET 133 HA 0.05 0.09 0.65 -0.75 4.52 4.56 2jvvA12 MET 133 HB2 0.05 -0.09 0.18 -0.04 2.15 2.24 2jvvA12 MET 133 HB3 0.04 0.08 0.11 -0.04 2.03 2.23 2jvvA12 MET 133 HG2 0.03 0.00 0.10 -0.04 2.63 2.73 2jvvA12 MET 133 HG3 0.03 -0.00 0.06 -0.04 2.56 2.60 2jvvA12 MET 133 HE3 0.03 0.02 -0.03 -0.04 2.10 2.08 2jvvA12 VAL 134 H 0.05 0.97 0.54 -0.55 8.24 9.25 2jvvA12 VAL 134 HA 0.13 0.16 0.96 -0.75 4.13 4.63 2jvvA12 VAL 134 HB 0.01 -0.05 -0.21 -0.04 2.12 1.83 2jvvA12 VAL 134 HG13 -0.04 0.06 -0.06 -0.04 0.97 0.89 2jvvA12 VAL 134 HG23 0.06 -0.01 -0.40 -0.04 0.95 0.56 2jvvA12 ARG 135 H 0.05 0.36 0.26 -0.55 8.46 8.58 2jvvA12 ARG 135 HA 0.06 0.19 0.95 -0.75 4.34 4.79 2jvvA12 ARG 135 HB2 0.05 0.03 -0.25 -0.04 1.90 1.69 2jvvA12 ARG 135 HB3 0.06 -0.11 0.04 -0.04 1.80 1.75 2jvvA12 ARG 135 HG2 0.04 0.06 -0.20 -0.04 1.67 1.53 2jvvA12 ARG 135 HG3 0.03 0.02 -0.02 -0.04 1.67 1.66 2jvvA12 ARG 135 HD2 0.03 -0.00 -0.11 -0.04 3.22 3.09 2jvvA12 ARG 135 HD3 0.03 -0.02 -0.13 -0.04 3.22 3.06 2jvvA12 VAL 136 H 0.09 0.58 0.33 -0.55 8.24 8.69 2jvvA12 VAL 136 HA 0.04 0.19 1.03 -0.75 4.13 4.64 2jvvA12 VAL 136 HB 0.20 0.24 0.26 -0.04 2.12 2.78 2jvvA12 VAL 136 HG13 0.14 -0.12 -0.21 -0.04 0.97 0.73 2jvvA12 VAL 136 HG23 0.03 -0.02 -0.17 -0.04 0.95 0.74 2jvvA12 ASN 137 H 0.05 0.59 0.32 -0.55 8.53 8.94 2jvvA12 ASN 137 HA 0.05 -0.06 0.96 -0.75 4.76 4.96 2jvvA12 ASN 137 HB2 0.03 -0.02 0.17 -0.04 2.88 3.01 2jvvA12 ASN 137 HB3 0.03 -0.02 -0.15 -0.04 2.79 2.61 2jvvA12 ASN 137 HD21 0.04 -0.12 -0.24 -0.04 7.03 6.67 2jvvA12 ASN 137 HD22 0.03 0.20 -0.23 -0.04 7.74 7.70 2jvvA12 ASP 138 H 0.09 0.18 0.07 -0.55 8.40 8.19 2jvvA12 ASP 138 HA 0.05 0.15 0.80 -0.75 4.63 4.88 2jvvA12 ASP 138 HB2 0.03 0.09 -0.10 -0.04 2.71 2.69 2jvvA12 ASP 138 HB3 0.04 -0.04 0.04 -0.04 2.70 2.71 2jvvA12 GLY 139 H 0.05 0.10 0.11 -0.55 8.43 8.15 2jvvA12 GLY 139 HA2 0.05 0.06 0.38 -0.51 4.01 3.99 2jvvA12 GLY 139 HA3 0.12 0.07 0.39 -0.51 4.01 4.08 2jvvA12 PRO 140 HA -0.07 0.07 0.32 -0.51 4.44 4.26 2jvvA12 PRO 140 HB2 -0.52 0.07 -0.03 -0.04 2.28 1.75 2jvvA12 PRO 140 HB3 -0.16 0.02 0.12 -0.04 2.02 1.96 2jvvA12 PRO 140 HG2 -0.51 0.06 0.00 -0.04 2.03 1.54 2jvvA12 PRO 140 HG3 -0.11 0.05 0.07 -0.04 2.03 2.00 2jvvA12 PRO 140 HD2 0.13 0.11 0.19 -0.04 3.68 4.07 2jvvA12 PRO 140 HD3 0.01 0.13 0.21 -0.04 3.65 3.96 2jvvA12 PHE 141 H 0.11 0.02 -0.72 -0.55 8.34 7.19 2jvvA12 PHE 141 HA -0.34 0.11 0.47 -0.75 4.62 4.10 2jvvA12 PHE 141 HB2 -0.02 0.04 -0.03 -0.04 3.15 3.10 2jvvA12 PHE 141 HB3 -0.07 -0.05 0.06 -0.04 3.06 2.96 2jvvA12 PHE 141 HD2 -0.14 -0.02 -0.04 -0.04 7.28 7.04 2jvvA12 PHE 141 HE2 -0.03 -0.00 -0.02 -0.04 7.38 7.29 2jvvA12 PHE 141 HZ 0.01 0.00 -0.04 -0.04 7.32 7.26 2jvvA12 ALA 142 H 0.18 0.43 -0.65 -0.55 8.40 7.81 2jvvA12 ALA 142 HA 0.18 -0.16 0.01 -0.75 4.34 3.61 2jvvA12 ALA 142 HB3 0.09 -0.06 -0.35 -0.04 1.41 1.05 2jvvA12 ASP 143 H 0.07 0.56 0.45 -0.55 8.40 8.92 2jvvA12 ASP 143 HA -0.10 -0.05 0.37 -0.75 4.63 4.10 2jvvA12 ASP 143 HB2 -0.41 0.24 0.32 -0.04 2.71 2.83 2jvvA12 ASP 143 HB3 -0.25 -0.09 0.17 -0.04 2.70 2.49 2jvvA12 PHE 144 H 0.13 0.29 0.15 -0.55 8.34 8.36 2jvvA12 PHE 144 HA 0.00 0.11 0.79 -0.75 4.62 4.77 2jvvA12 PHE 144 HB2 0.07 0.17 -0.07 -0.04 3.15 3.28 2jvvA12 PHE 144 HB3 0.04 -0.07 -0.08 -0.04 3.06 2.91 2jvvA12 PHE 144 HD2 -0.00 -0.04 -0.63 -0.04 7.28 6.56 2jvvA12 PHE 144 HE2 -0.09 -0.00 -0.01 -0.04 7.38 7.23 2jvvA12 PHE 144 HZ -0.12 -0.10 0.00 -0.04 7.32 7.07 2jvvA12 ASN 145 H 0.12 0.15 0.17 -0.55 8.53 8.42 2jvvA12 ASN 145 HA 0.07 0.18 0.91 -0.75 4.76 5.17 2jvvA12 ASN 145 HB2 0.05 -0.03 0.16 -0.04 2.88 3.01 2jvvA12 ASN 145 HB3 0.04 0.04 0.10 -0.04 2.79 2.93 2jvvA12 ASN 145 HD21 0.01 -0.01 0.02 -0.04 7.03 7.02 2jvvA12 ASN 145 HD22 -0.00 0.01 -0.02 -0.04 7.74 7.68 2jvvA12 GLY 146 H 0.05 0.51 0.27 -0.55 8.43 8.72 2jvvA12 GLY 146 HA2 0.04 0.11 0.69 -0.51 4.01 4.34 2jvvA12 GLY 146 HA3 0.03 0.09 0.23 -0.51 4.01 3.85 2jvvA12 VAL 147 H 0.01 0.24 0.26 -0.55 8.24 8.20 2jvvA12 VAL 147 HA 0.03 0.24 1.05 -0.75 4.13 4.71 2jvvA12 VAL 147 HB 0.01 -0.05 -0.01 -0.04 2.12 2.03 2jvvA12 VAL 147 HG13 0.03 0.00 -0.34 -0.04 0.97 0.62 2jvvA12 VAL 147 HG23 0.02 0.03 -0.27 -0.04 0.95 0.69 2jvvA12 VAL 148 H 0.04 0.65 0.15 -0.55 8.24 8.53 2jvvA12 VAL 148 HA -0.03 0.16 0.49 -0.75 4.13 4.00 2jvvA12 VAL 148 HB 0.01 -0.01 -0.13 -0.04 2.12 1.95 2jvvA12 VAL 148 HG13 0.09 -0.05 -0.03 -0.04 0.97 0.94 2jvvA12 VAL 148 HG23 -0.01 0.01 -0.30 -0.04 0.95 0.61 2jvvA12 GLU 149 H -0.02 0.41 0.36 -0.55 8.60 8.81 2jvvA12 GLU 149 HA 0.00 -0.01 0.44 -0.75 4.29 3.97 2jvvA12 GLU 149 HB2 -0.02 0.05 0.13 -0.04 2.09 2.20 2jvvA12 GLU 149 HB3 -0.01 -0.01 0.05 -0.04 1.99 1.98 2jvvA12 GLU 149 HG2 -0.00 -0.01 0.01 -0.04 2.34 2.30 2jvvA12 GLU 149 HG3 -0.01 0.03 0.12 -0.04 2.34 2.43 2jvvA12 GLU 150 H -0.03 0.38 0.04 -0.55 8.60 8.44 2jvvA12 GLU 150 HA -0.01 0.19 0.77 -0.75 4.29 4.49 2jvvA12 GLU 150 HB2 -0.02 0.05 -0.18 -0.04 2.09 1.91 2jvvA12 GLU 150 HB3 -0.04 -0.05 -0.05 -0.04 1.99 1.81 2jvvA12 GLU 150 HG2 -0.03 0.05 0.01 -0.04 2.34 2.32 2jvvA12 GLU 150 HG3 -0.00 0.04 0.13 -0.04 2.34 2.47 2jvvA12 VAL 151 H -0.03 0.24 0.18 -0.55 8.24 8.08 2jvvA12 VAL 151 HA -0.13 0.08 0.96 -0.75 4.13 4.29 2jvvA12 VAL 151 HB -0.15 -0.01 0.04 -0.04 2.12 1.96 2jvvA12 VAL 151 HG13 -0.46 0.01 -0.01 -0.04 0.97 0.46 2jvvA12 VAL 151 HG23 0.02 0.04 -0.47 -0.04 0.95 0.49 2jvvA12 ASP 152 H -0.20 0.55 0.15 -0.55 8.40 8.34 2jvvA12 ASP 152 HA -0.05 0.19 0.96 -0.75 4.63 4.97 2jvvA12 ASP 152 HB2 -0.11 0.05 0.08 -0.04 2.71 2.69 2jvvA12 ASP 152 HB3 -0.04 -0.13 0.06 -0.04 2.70 2.55 2jvvA12 TYR 153 H 0.02 0.27 0.07 -0.55 8.29 8.09 2jvvA12 TYR 153 HA 0.19 0.11 0.49 -0.75 4.56 4.60 2jvvA12 TYR 153 HB2 0.06 -0.01 0.11 -0.04 3.06 3.17 2jvvA12 TYR 153 HB3 0.07 0.07 0.06 -0.04 2.98 3.15 2jvvA12 TYR 153 HD2 0.07 0.00 0.05 -0.04 7.15 7.23 2jvvA12 TYR 153 HE2 0.06 0.03 0.01 -0.04 6.85 6.91 2jvvA12 GLU 154 H 0.14 0.05 -0.13 -0.55 8.60 8.11 2jvvA12 GLU 154 HA 0.09 0.12 0.40 -0.75 4.29 4.15 2jvvA12 GLU 154 HB2 0.05 -0.06 0.06 -0.04 2.09 2.09 2jvvA12 GLU 154 HB3 0.04 0.07 0.00 -0.04 1.99 2.07 2jvvA12 GLU 154 HG2 0.07 0.06 0.03 -0.04 2.34 2.46 2jvvA12 GLU 154 HG3 0.10 -0.09 0.08 -0.04 2.34 2.38 2jvvA12 LYS 155 H 0.02 -0.00 -0.32 -0.55 8.42 7.56 2jvvA12 LYS 155 HA -0.00 0.17 0.58 -0.75 4.32 4.32 2jvvA12 LYS 155 HB2 -0.06 -0.03 -0.03 -0.04 1.87 1.70 2jvvA12 LYS 155 HB3 -0.06 0.03 0.00 -0.04 1.79 1.72 2jvvA12 LYS 155 HG2 -0.01 0.07 -0.08 -0.04 1.46 1.39 2jvvA12 LYS 155 HG3 -0.01 -0.11 -0.08 -0.04 1.46 1.22 2jvvA12 LYS 155 HD2 -0.05 -0.03 -0.07 -0.04 1.69 1.51 2jvvA12 LYS 155 HD3 -0.04 0.03 -0.05 -0.04 1.68 1.57 2jvvA12 LYS 155 HE2 -0.01 -0.02 -0.06 -0.04 2.99 2.86 2jvvA12 LYS 155 HE3 -0.02 0.00 -0.05 -0.04 2.99 2.88 2jvvA12 SER 156 H 0.06 0.08 -0.55 -0.55 8.46 7.51 2jvvA12 SER 156 HA 0.33 -0.02 0.37 -0.75 4.49 4.41 2jvvA12 SER 156 HB2 0.04 -0.02 0.32 -0.04 3.95 4.24 2jvvA12 SER 156 HB3 0.34 -0.06 0.13 -0.04 3.93 4.30 2jvvA12 ARG 157 H -0.25 0.36 0.04 -0.55 8.46 8.06 2jvvA12 ARG 157 HA -0.80 0.11 0.71 -0.75 4.34 3.60 2jvvA12 ARG 157 HB2 -0.21 -0.10 -0.23 -0.04 1.90 1.32 2jvvA12 ARG 157 HB3 -0.27 -0.03 -0.16 -0.04 1.80 1.31 2jvvA12 ARG 157 HG2 -0.28 -0.02 -0.11 -0.04 1.67 1.21 2jvvA12 ARG 157 HG3 -0.19 0.32 -0.70 -0.04 1.67 1.06 2jvvA12 ARG 157 HD2 -0.12 -0.06 -0.18 -0.04 3.22 2.81 2jvvA12 ARG 157 HD3 -0.15 -0.04 -0.26 -0.04 3.22 2.73 2jvvA12 LEU 158 H -0.40 0.69 0.26 -0.55 8.37 8.38 2jvvA12 LEU 158 HA -0.20 0.10 1.00 -0.75 4.35 4.49 2jvvA12 LEU 158 HB2 -0.30 0.02 0.05 -0.04 1.64 1.37 2jvvA12 LEU 158 HB3 -0.21 0.01 -0.08 -0.04 1.64 1.32 2jvvA12 LEU 158 HG -0.14 0.02 -0.22 -0.04 1.64 1.26 2jvvA12 LEU 158 HD13 -0.79 0.08 -0.24 -0.04 0.93 -0.06 2jvvA12 LEU 158 HD23 -1.14 0.01 -0.13 -0.04 0.89 -0.41 2jvvA12 LYS 159 H -0.12 0.55 0.22 -0.55 8.42 8.51 2jvvA12 LYS 159 HA -0.12 0.17 0.62 -0.75 4.32 4.24 2jvvA12 LYS 159 HB2 -0.09 -0.05 -0.13 -0.04 1.87 1.56 2jvvA12 LYS 159 HB3 -0.06 -0.14 0.25 -0.04 1.79 1.79 2jvvA12 LYS 159 HG2 -0.07 -0.02 -0.23 -0.04 1.46 1.10 2jvvA12 LYS 159 HG3 -0.08 0.04 -0.22 -0.04 1.46 1.16 2jvvA12 LYS 159 HD2 -0.05 -0.00 -0.13 -0.04 1.69 1.47 2jvvA12 LYS 159 HD3 -0.04 -0.06 -0.09 -0.04 1.68 1.45 2jvvA12 LYS 159 HE2 -0.04 -0.02 -0.12 -0.04 2.99 2.77 2jvvA12 LYS 159 HE3 -0.05 0.05 -0.15 -0.04 2.99 2.79 2jvvA12 VAL 160 H -0.13 0.53 0.23 -0.55 8.24 8.32 2jvvA12 VAL 160 HA -0.05 0.25 1.12 -0.75 4.13 4.69 2jvvA12 VAL 160 HB -0.10 0.04 -0.10 -0.04 2.12 1.92 2jvvA12 VAL 160 HG13 -0.02 -0.03 -0.34 -0.04 0.97 0.53 2jvvA12 VAL 160 HG23 -0.08 -0.05 -0.49 -0.04 0.95 0.28 2jvvA12 SER 161 H -0.04 0.29 0.29 -0.55 8.46 8.46 2jvvA12 SER 161 HA -0.10 0.21 0.70 -0.75 4.49 4.54 2jvvA12 SER 161 HB2 -0.03 -0.05 -0.16 -0.04 3.95 3.67 2jvvA12 SER 161 HB3 -0.04 0.01 -0.01 -0.04 3.93 3.85 2jvvA12 VAL 162 H -0.07 0.36 0.05 -0.55 8.24 8.03 2jvvA12 VAL 162 HA 0.03 0.23 0.88 -0.75 4.13 4.51 2jvvA12 VAL 162 HB 0.13 -0.00 0.06 -0.04 2.12 2.26 2jvvA12 VAL 162 HG13 -0.01 0.02 -0.17 -0.04 0.97 0.77 2jvvA12 VAL 162 HG23 -0.03 0.04 -0.21 -0.04 0.95 0.71 2jvvA12 SER 163 H 0.04 0.25 0.10 -0.55 8.46 8.31 2jvvA12 SER 163 HA 0.03 0.23 0.41 -0.75 4.49 4.39 2jvvA12 SER 163 HB2 0.03 -0.02 0.04 -0.04 3.95 3.96 2jvvA12 SER 163 HB3 0.04 0.02 0.21 -0.04 3.93 4.15 2jvvA12 ILE 164 H 0.02 0.60 0.29 -0.55 8.25 8.61 2jvvA12 ILE 164 HA -0.30 0.14 0.93 -0.75 4.18 4.20 2jvvA12 ILE 164 HB -0.18 0.05 0.02 -0.04 1.89 1.74 2jvvA12 ILE 164 HG12 -0.68 0.06 -0.18 -0.04 1.49 0.64 2jvvA12 ILE 164 HG13 -0.18 -0.10 -0.47 -0.04 1.21 0.41 2jvvA12 ILE 164 HG23 -1.70 0.01 -0.03 -0.04 0.93 -0.84 2jvvA12 ILE 164 HD13 -0.46 0.02 -0.09 -0.04 0.88 0.30 2jvvA12 PHE 165 H -0.49 0.19 0.15 -0.55 8.34 7.64 2jvvA12 PHE 165 HA -0.01 0.02 0.33 -0.75 4.62 4.21 2jvvA12 PHE 165 HB2 -0.01 0.26 0.19 -0.04 3.15 3.55 2jvvA12 PHE 165 HB3 -0.01 -0.02 0.15 -0.04 3.06 3.13 2jvvA12 PHE 165 HD2 -0.02 0.11 -0.13 -0.04 7.28 7.20 2jvvA12 PHE 165 HE2 -0.08 0.01 -0.05 -0.04 7.38 7.22 2jvvA12 PHE 165 HZ -0.17 0.01 -0.05 -0.04 7.32 7.07 2jvvA12 GLY 166 H 0.00 0.04 -0.58 -0.55 8.43 7.35 2jvvA12 GLY 166 HA2 0.03 -0.01 0.17 -0.51 4.01 3.69 2jvvA12 GLY 166 HA3 0.05 0.10 0.49 -0.51 4.01 4.15 2jvvA12 ARG 167 H 0.08 0.30 -0.41 -0.55 8.46 7.87 2jvvA12 ARG 167 HA 0.05 0.07 0.65 -0.75 4.34 4.35 2jvvA12 ARG 167 HB2 0.05 -0.04 0.05 -0.04 1.90 1.93 2jvvA12 ARG 167 HB3 0.07 0.06 -0.27 -0.04 1.80 1.62 2jvvA12 ARG 167 HG2 0.21 0.21 -0.04 -0.04 1.67 2.01 2jvvA12 ARG 167 HG3 0.14 0.04 -0.30 -0.04 1.67 1.51 2jvvA12 ARG 167 HD2 0.04 -0.03 -0.06 -0.04 3.22 3.14 2jvvA12 ARG 167 HD3 0.07 0.00 -0.08 -0.04 3.22 3.17 2jvvA12 ALA 168 H 0.03 0.11 0.11 -0.55 8.40 8.10 2jvvA12 ALA 168 HA 0.03 0.05 0.34 -0.75 4.34 4.01 2jvvA12 ALA 168 HB3 0.01 -0.01 0.02 -0.04 1.41 1.39 2jvvA12 THR 169 H 0.02 0.11 0.03 -0.55 8.28 7.88 2jvvA12 THR 169 HA 0.03 0.23 0.86 -0.75 4.39 4.76 2jvvA12 THR 169 HB 0.11 -0.10 0.29 -0.04 4.32 4.58 2jvvA12 THR 169 HG23 0.16 -0.00 -0.02 -0.04 1.22 1.32 2jvvA12 PRO 170 HA -0.08 -0.04 0.21 -0.51 4.44 4.02 2jvvA12 PRO 170 HB2 -0.06 0.03 -0.05 -0.04 2.28 2.16 2jvvA12 PRO 170 HB3 -0.04 -0.02 0.01 -0.04 2.02 1.93 2jvvA12 PRO 170 HG2 -0.04 0.05 0.05 -0.04 2.03 2.05 2jvvA12 PRO 170 HG3 -0.02 0.03 0.01 -0.04 2.03 2.01 2jvvA12 PRO 170 HD2 -0.01 0.19 0.04 -0.04 3.68 3.86 2jvvA12 PRO 170 HD3 -0.01 0.08 -0.20 -0.04 3.65 3.47 2jvvA12 VAL 171 H -0.18 0.71 0.45 -0.55 8.24 8.67 2jvvA12 VAL 171 HA -0.17 0.11 0.88 -0.75 4.13 4.19 2jvvA12 VAL 171 HB -0.38 -0.04 0.07 -0.04 2.12 1.73 2jvvA12 VAL 171 HG13 -0.52 -0.02 -0.34 -0.04 0.97 0.05 2jvvA12 VAL 171 HG23 -0.54 0.00 0.02 -0.04 0.95 0.39 2jvvA12 GLU 172 H -0.15 0.13 0.15 -0.55 8.60 8.18 2jvvA12 GLU 172 HA -0.16 0.37 1.00 -0.75 4.29 4.75 2jvvA12 GLU 172 HB2 -0.12 -0.01 0.06 -0.04 2.09 1.97 2jvvA12 GLU 172 HB3 -0.15 -0.03 -0.14 -0.04 1.99 1.63 2jvvA12 GLU 172 HG2 -0.12 -0.01 -0.26 -0.04 2.34 1.91 2jvvA12 GLU 172 HG3 -0.10 -0.01 -0.15 -0.04 2.34 2.03 2jvvA12 LEU 173 H -0.20 0.50 0.35 -0.55 8.37 8.47 2jvvA12 LEU 173 HA -0.13 0.16 0.90 -0.75 4.35 4.52 2jvvA12 LEU 173 HB2 -0.16 0.00 -0.05 -0.04 1.64 1.39 2jvvA12 LEU 173 HB3 -0.10 -0.03 -0.03 -0.04 1.64 1.45 2jvvA12 LEU 173 HG -0.17 0.02 -0.48 -0.04 1.64 0.96 2jvvA12 LEU 173 HD13 -0.06 0.01 -0.16 -0.04 0.93 0.67 2jvvA12 LEU 173 HD23 -0.12 0.02 -0.16 -0.04 0.89 0.59 2jvvA12 ASP 174 H -0.13 0.13 0.16 -0.55 8.40 8.01 2jvvA12 ASP 174 HA -0.37 0.25 0.61 -0.75 4.63 4.36 2jvvA12 ASP 174 HB2 -0.07 -0.07 0.15 -0.04 2.71 2.68 2jvvA12 ASP 174 HB3 -0.08 -0.01 0.17 -0.04 2.70 2.74 2jvvA12 PHE 175 H -0.48 0.30 0.21 -0.55 8.34 7.82 2jvvA12 PHE 175 HA -0.24 0.08 0.35 -0.75 4.62 4.06 2jvvA12 PHE 175 HB2 0.02 -0.05 0.14 -0.04 3.15 3.22 2jvvA12 PHE 175 HB3 0.09 0.06 0.04 -0.04 3.06 3.21 2jvvA12 PHE 175 HD2 -0.18 0.01 0.02 -0.04 7.28 7.09 2jvvA12 PHE 175 HE2 -0.01 -0.00 -0.06 -0.04 7.38 7.26 2jvvA12 PHE 175 HZ -0.04 -0.04 -0.10 -0.04 7.32 7.09 2jvvA12 SER 176 H 0.11 0.03 -0.15 -0.55 8.46 7.91 2jvvA12 SER 176 HA 0.09 0.17 0.49 -0.75 4.49 4.49 2jvvA12 SER 176 HB2 0.05 0.04 0.06 -0.04 3.95 4.06 2jvvA12 SER 176 HB3 0.09 -0.02 0.08 -0.04 3.93 4.03 2jvvA12 GLN 177 H -0.02 0.00 -0.57 -0.55 8.47 7.34 2jvvA12 GLN 177 HA 0.01 0.04 0.42 -0.75 4.36 4.07 2jvvA12 GLN 177 HB2 -0.04 -0.12 0.14 -0.04 2.15 2.09 2jvvA12 GLN 177 HB3 -0.07 0.10 0.05 -0.04 2.02 2.06 2jvvA12 GLN 177 HG2 0.00 -0.01 0.04 -0.04 2.40 2.39 2jvvA12 GLN 177 HG3 0.00 -0.01 0.06 -0.04 2.39 2.40 2jvvA12 GLN 177 HE21 0.04 0.06 -0.14 -0.04 6.97 6.88 2jvvA12 GLN 177 HE22 -0.00 0.06 -0.02 -0.04 7.69 7.68 2jvvA12 VAL 178 H -0.03 0.35 -0.36 -0.55 8.24 7.65 2jvvA12 VAL 178 HA 0.01 0.11 1.10 -0.75 4.13 4.60 2jvvA12 VAL 178 HB -0.04 0.00 0.07 -0.04 2.12 2.11 2jvvA12 VAL 178 HG13 -0.08 -0.07 -0.26 -0.04 0.97 0.53 2jvvA12 VAL 178 HG23 -0.22 0.01 -0.16 -0.04 0.95 0.53 2jvvA12 GLU 179 H 0.05 0.56 0.35 -0.55 8.60 9.02 2jvvA12 GLU 179 HA 0.14 0.22 0.94 -0.75 4.29 4.84 2jvvA12 GLU 179 HB2 0.07 -0.06 -0.05 -0.04 2.09 2.01 2jvvA12 GLU 179 HB3 0.08 0.03 0.02 -0.04 1.99 2.07 2jvvA12 GLU 179 HG2 0.05 -0.04 -0.28 -0.04 2.34 2.03 2jvvA12 GLU 179 HG3 0.05 -0.02 -0.11 -0.04 2.34 2.21 2jvvA12 LYS 180 H 0.22 0.14 0.13 -0.55 8.42 8.36 2jvvA12 LYS 180 HA 0.43 0.05 0.61 -0.75 4.32 4.66 2jvvA12 LYS 180 HB2 0.08 -0.04 0.09 -0.04 1.87 1.96 2jvvA12 LYS 180 HB3 0.02 -0.01 0.13 -0.04 1.79 1.89 2jvvA12 LYS 180 HG2 -0.01 0.26 -0.13 -0.04 1.46 1.54 2jvvA12 LYS 180 HG3 -0.05 -0.08 -0.02 -0.04 1.46 1.27 2jvvA12 LYS 180 HD2 -0.66 -0.05 -0.08 -0.04 1.69 0.86 2jvvA12 LYS 180 HD3 -0.19 -0.00 0.03 -0.04 1.68 1.47 2jvvA12 LYS 180 HE2 -0.14 0.01 -0.07 -0.04 2.99 2.75 2jvvA12 LYS 180 HE3 -0.39 0.02 -0.34 -0.04 2.99 2.24 2jvvA12 ALA 181 H 0.13 0.40 0.15 -0.55 8.40 8.54 2jvvA12 ALA 181 HA 0.05 0.14 0.32 -0.75 4.34 4.09 2jvvA12 ALA 181 HB3 0.05 0.07 -0.09 -0.04 1.41 1.41