============================================================================= 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 5.960 -4.465 16.703 -99.200 -91.000 PHE 19 1.000 14.788 6.786 8.876 -99.200 -91.000 PHE 22 1.000 18.159 8.278 15.059 -99.200 -91.000 TYR 31 0.840 -1.587 -7.206 12.913 -99.200 -91.000 PHE 43 1.000 17.651 19.419 10.095 -99.200 -91.000 PHE 53 1.000 5.566 -7.501 12.076 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jvvA2 ARG 123 H -0.01 0.10 -0.00 -0.55 8.46 8.00 2jvvA2 ARG 123 HA 0.00 -0.03 0.19 -0.75 4.34 3.75 2jvvA2 ARG 123 HB2 -0.00 -0.04 0.06 -0.04 1.90 1.88 2jvvA2 ARG 123 HB3 -0.01 -0.04 0.12 -0.04 1.80 1.83 2jvvA2 ARG 123 HG2 0.00 0.01 0.01 -0.04 1.67 1.65 2jvvA2 ARG 123 HG3 0.00 -0.04 0.00 -0.04 1.67 1.59 2jvvA2 ARG 123 HD2 -0.00 0.15 -0.35 -0.04 3.22 2.98 2jvvA2 ARG 123 HD3 0.01 -0.03 -0.06 -0.04 3.22 3.10 2jvvA2 PRO 124 HA -0.02 0.02 0.40 -0.51 4.44 4.33 2jvvA2 PRO 124 HB2 -0.01 0.03 -0.07 -0.04 2.28 2.19 2jvvA2 PRO 124 HB3 -0.01 0.02 0.09 -0.04 2.02 2.09 2jvvA2 PRO 124 HG2 0.01 0.01 0.05 -0.04 2.03 2.06 2jvvA2 PRO 124 HG3 0.01 0.04 0.06 -0.04 2.03 2.10 2jvvA2 PRO 124 HD2 0.00 0.07 0.15 -0.04 3.68 3.87 2jvvA2 PRO 124 HD3 0.00 0.13 0.15 -0.04 3.65 3.90 2jvvA2 LYS 125 H -0.05 0.16 0.20 -0.55 8.42 8.18 2jvvA2 LYS 125 HA -0.03 0.18 0.89 -0.75 4.32 4.60 2jvvA2 LYS 125 HB2 -0.04 0.11 -0.09 -0.04 1.87 1.81 2jvvA2 LYS 125 HB3 -0.07 -0.04 0.04 -0.04 1.79 1.69 2jvvA2 LYS 125 HG2 -0.08 -0.02 -0.27 -0.04 1.46 1.05 2jvvA2 LYS 125 HG3 -0.03 0.02 0.01 -0.04 1.46 1.42 2jvvA2 LYS 125 HD2 -0.04 0.03 -0.05 -0.04 1.69 1.59 2jvvA2 LYS 125 HD3 -0.06 -0.02 -0.10 -0.04 1.68 1.46 2jvvA2 LYS 125 HE2 -0.05 0.01 -0.09 -0.04 2.99 2.81 2jvvA2 LYS 125 HE3 -0.03 0.01 -0.04 -0.04 2.99 2.88 2jvvA2 THR 126 H -0.08 0.18 0.06 -0.55 8.28 7.90 2jvvA2 THR 126 HA -0.40 0.15 0.74 -0.75 4.39 4.13 2jvvA2 THR 126 HB -0.36 0.04 0.04 -0.04 4.32 4.00 2jvvA2 THR 126 HG23 0.07 0.01 -0.09 -0.04 1.22 1.17 2jvvA2 LEU 127 H -0.38 0.29 -0.00 -0.55 8.37 7.73 2jvvA2 LEU 127 HA -0.15 0.16 0.77 -0.75 4.35 4.37 2jvvA2 LEU 127 HB2 -0.15 0.01 0.16 -0.04 1.64 1.61 2jvvA2 LEU 127 HB3 -0.08 0.03 0.00 -0.04 1.64 1.55 2jvvA2 LEU 127 HG -0.09 0.03 -0.22 -0.04 1.64 1.32 2jvvA2 LEU 127 HD13 -0.13 -0.05 -0.35 -0.04 0.93 0.36 2jvvA2 LEU 127 HD23 -0.06 0.00 -0.04 -0.04 0.89 0.75 2jvvA2 PHE 128 H -0.17 0.23 -0.08 -0.55 8.34 7.77 2jvvA2 PHE 128 HA -0.04 0.08 0.52 -0.75 4.62 4.43 2jvvA2 PHE 128 HB2 -0.17 -0.05 0.00 -0.04 3.15 2.90 2jvvA2 PHE 128 HB3 -0.06 0.03 -0.11 -0.04 3.06 2.88 2jvvA2 PHE 128 HD2 -0.28 0.03 -0.10 -0.04 7.28 6.89 2jvvA2 PHE 128 HE2 -0.17 -0.03 -0.15 -0.04 7.38 6.99 2jvvA2 PHE 128 HZ 0.03 0.17 -0.00 -0.04 7.32 7.48 2jvvA2 GLU 129 H 0.08 0.18 0.16 -0.55 8.60 8.47 2jvvA2 GLU 129 HA 0.06 0.16 0.81 -0.75 4.29 4.58 2jvvA2 GLU 129 HB2 0.02 -0.02 -0.03 -0.04 2.09 2.02 2jvvA2 GLU 129 HB3 0.03 0.11 -0.05 -0.04 1.99 2.03 2jvvA2 GLU 129 HG2 0.06 -0.01 0.00 -0.04 2.34 2.35 2jvvA2 GLU 129 HG3 0.06 0.04 -0.43 -0.04 2.34 1.96 2jvvA2 PRO 130 HA 0.02 0.23 0.28 -0.51 4.44 4.46 2jvvA2 PRO 130 HB2 0.01 0.01 0.07 -0.04 2.28 2.34 2jvvA2 PRO 130 HB3 0.01 0.16 0.22 -0.04 2.02 2.37 2jvvA2 PRO 130 HG2 0.02 0.03 0.12 -0.04 2.03 2.16 2jvvA2 PRO 130 HG3 0.03 0.01 0.13 -0.04 2.03 2.15 2jvvA2 PRO 130 HD2 0.04 0.09 0.17 -0.04 3.68 3.93 2jvvA2 PRO 130 HD3 0.04 0.08 0.19 -0.04 3.65 3.92 2jvvA2 GLY 131 H 0.02 0.64 0.35 -0.55 8.43 8.89 2jvvA2 GLY 131 HA2 0.02 -0.06 0.30 -0.51 4.01 3.75 2jvvA2 GLY 131 HA3 0.02 0.11 0.63 -0.51 4.01 4.26 2jvvA2 GLU 132 H 0.04 0.35 0.04 -0.55 8.60 8.48 2jvvA2 GLU 132 HA 0.03 0.11 0.81 -0.75 4.29 4.48 2jvvA2 GLU 132 HB2 0.08 0.03 0.24 -0.04 2.09 2.40 2jvvA2 GLU 132 HB3 0.05 0.00 0.06 -0.04 1.99 2.06 2jvvA2 GLU 132 HG2 0.03 0.14 -0.32 -0.04 2.34 2.15 2jvvA2 GLU 132 HG3 0.02 -0.12 0.07 -0.04 2.34 2.28 2jvvA2 MET 133 H 0.03 0.14 0.21 -0.55 8.47 8.31 2jvvA2 MET 133 HA 0.04 0.12 0.65 -0.75 4.52 4.58 2jvvA2 MET 133 HB2 0.03 0.01 0.16 -0.04 2.15 2.31 2jvvA2 MET 133 HB3 0.03 -0.11 0.20 -0.04 2.03 2.11 2jvvA2 MET 133 HG2 0.05 0.05 -0.06 -0.04 2.63 2.63 2jvvA2 MET 133 HG3 0.04 0.13 0.16 -0.04 2.56 2.85 2jvvA2 MET 133 HE3 0.03 -0.00 -0.03 -0.04 2.10 2.06 2jvvA2 VAL 134 H 0.06 0.90 0.45 -0.55 8.24 9.10 2jvvA2 VAL 134 HA 0.13 0.12 0.98 -0.75 4.13 4.61 2jvvA2 VAL 134 HB 0.04 -0.04 -0.22 -0.04 2.12 1.86 2jvvA2 VAL 134 HG13 0.09 0.06 -0.16 -0.04 0.97 0.91 2jvvA2 VAL 134 HG23 0.09 -0.02 -0.34 -0.04 0.95 0.63 2jvvA2 ARG 135 H 0.10 0.35 0.28 -0.55 8.46 8.64 2jvvA2 ARG 135 HA 0.08 0.25 1.01 -0.75 4.34 4.93 2jvvA2 ARG 135 HB2 0.06 0.01 -0.23 -0.04 1.90 1.71 2jvvA2 ARG 135 HB3 0.08 -0.13 0.06 -0.04 1.80 1.77 2jvvA2 ARG 135 HG2 0.07 0.03 -0.24 -0.04 1.67 1.48 2jvvA2 ARG 135 HG3 0.05 0.04 -0.01 -0.04 1.67 1.72 2jvvA2 ARG 135 HD2 0.04 0.01 -0.13 -0.04 3.22 3.10 2jvvA2 ARG 135 HD3 0.05 -0.04 -0.14 -0.04 3.22 3.05 2jvvA2 VAL 136 H 0.12 0.54 0.29 -0.55 8.24 8.64 2jvvA2 VAL 136 HA 0.07 0.19 1.01 -0.75 4.13 4.65 2jvvA2 VAL 136 HB 0.23 0.30 0.18 -0.04 2.12 2.78 2jvvA2 VAL 136 HG13 0.16 -0.04 -0.29 -0.04 0.97 0.76 2jvvA2 VAL 136 HG23 0.04 -0.04 -0.26 -0.04 0.95 0.65 2jvvA2 ASN 137 H 0.08 0.57 0.29 -0.55 8.53 8.92 2jvvA2 ASN 137 HA 0.08 -0.08 0.96 -0.75 4.76 4.97 2jvvA2 ASN 137 HB2 0.04 -0.02 0.17 -0.04 2.88 3.03 2jvvA2 ASN 137 HB3 0.05 -0.01 -0.12 -0.04 2.79 2.67 2jvvA2 ASN 137 HD21 0.05 -0.07 -0.14 -0.04 7.03 6.83 2jvvA2 ASN 137 HD22 0.05 0.19 -0.16 -0.04 7.74 7.79 2jvvA2 ASP 138 H 0.10 0.16 0.02 -0.55 8.40 8.14 2jvvA2 ASP 138 HA 0.06 0.16 0.91 -0.75 4.63 5.01 2jvvA2 ASP 138 HB2 0.04 0.06 -0.05 -0.04 2.71 2.72 2jvvA2 ASP 138 HB3 0.05 -0.03 0.09 -0.04 2.70 2.77 2jvvA2 GLY 139 H 0.05 0.11 0.11 -0.55 8.43 8.16 2jvvA2 GLY 139 HA2 0.04 0.06 0.36 -0.51 4.01 3.96 2jvvA2 GLY 139 HA3 0.11 0.10 0.47 -0.51 4.01 4.18 2jvvA2 PRO 140 HA -0.07 0.08 0.33 -0.51 4.44 4.27 2jvvA2 PRO 140 HB2 -0.55 0.07 -0.02 -0.04 2.28 1.73 2jvvA2 PRO 140 HB3 -0.19 0.02 0.12 -0.04 2.02 1.92 2jvvA2 PRO 140 HG2 -0.67 0.06 0.00 -0.04 2.03 1.38 2jvvA2 PRO 140 HG3 -0.19 0.05 0.07 -0.04 2.03 1.92 2jvvA2 PRO 140 HD2 0.10 0.12 0.20 -0.04 3.68 4.06 2jvvA2 PRO 140 HD3 -0.02 0.12 0.20 -0.04 3.65 3.91 2jvvA2 PHE 141 H 0.08 0.05 -0.70 -0.55 8.34 7.22 2jvvA2 PHE 141 HA -0.26 0.12 0.45 -0.75 4.62 4.18 2jvvA2 PHE 141 HB2 0.00 0.06 -0.06 -0.04 3.15 3.12 2jvvA2 PHE 141 HB3 -0.02 -0.04 0.03 -0.04 3.06 2.98 2jvvA2 PHE 141 HD2 -0.13 -0.01 -0.04 -0.04 7.28 7.06 2jvvA2 PHE 141 HE2 -0.09 -0.00 -0.01 -0.04 7.38 7.24 2jvvA2 PHE 141 HZ -0.07 0.00 -0.05 -0.04 7.32 7.17 2jvvA2 ALA 142 H 0.19 0.37 -0.74 -0.55 8.40 7.68 2jvvA2 ALA 142 HA 0.18 -0.10 -0.07 -0.75 4.34 3.61 2jvvA2 ALA 142 HB3 0.10 -0.02 -0.33 -0.04 1.41 1.12 2jvvA2 ASP 143 H 0.09 0.38 0.46 -0.55 8.40 8.77 2jvvA2 ASP 143 HA -0.06 -0.06 0.36 -0.75 4.63 4.12 2jvvA2 ASP 143 HB2 -0.28 0.28 0.21 -0.04 2.71 2.88 2jvvA2 ASP 143 HB3 -0.21 -0.08 0.17 -0.04 2.70 2.54 2jvvA2 PHE 144 H 0.15 0.28 0.15 -0.55 8.34 8.36 2jvvA2 PHE 144 HA 0.05 0.10 0.75 -0.75 4.62 4.77 2jvvA2 PHE 144 HB2 0.12 0.22 -0.10 -0.04 3.15 3.34 2jvvA2 PHE 144 HB3 0.10 -0.07 -0.08 -0.04 3.06 2.97 2jvvA2 PHE 144 HD2 0.06 -0.04 -0.56 -0.04 7.28 6.70 2jvvA2 PHE 144 HE2 0.00 -0.02 0.00 -0.04 7.38 7.32 2jvvA2 PHE 144 HZ -0.01 -0.10 0.01 -0.04 7.32 7.18 2jvvA2 ASN 145 H 0.19 0.15 0.17 -0.55 8.53 8.48 2jvvA2 ASN 145 HA 0.09 0.24 0.97 -0.75 4.76 5.31 2jvvA2 ASN 145 HB2 0.08 -0.04 0.14 -0.04 2.88 3.02 2jvvA2 ASN 145 HB3 0.06 0.04 0.10 -0.04 2.79 2.94 2jvvA2 ASN 145 HD21 0.03 -0.01 0.02 -0.04 7.03 7.03 2jvvA2 ASN 145 HD22 0.01 0.01 -0.03 -0.04 7.74 7.69 2jvvA2 GLY 146 H 0.07 0.56 0.33 -0.55 8.43 8.84 2jvvA2 GLY 146 HA2 0.05 0.07 0.64 -0.51 4.01 4.26 2jvvA2 GLY 146 HA3 0.04 0.13 0.30 -0.51 4.01 3.98 2jvvA2 VAL 147 H 0.02 0.30 0.27 -0.55 8.24 8.27 2jvvA2 VAL 147 HA 0.04 0.22 0.97 -0.75 4.13 4.60 2jvvA2 VAL 147 HB 0.01 -0.04 -0.04 -0.04 2.12 2.01 2jvvA2 VAL 147 HG13 0.02 0.01 -0.43 -0.04 0.97 0.53 2jvvA2 VAL 147 HG23 0.03 0.01 -0.26 -0.04 0.95 0.69 2jvvA2 VAL 148 H 0.03 0.60 0.18 -0.55 8.24 8.50 2jvvA2 VAL 148 HA -0.02 0.28 0.85 -0.75 4.13 4.48 2jvvA2 VAL 148 HB -0.00 -0.03 -0.15 -0.04 2.12 1.89 2jvvA2 VAL 148 HG13 0.08 0.02 0.06 -0.04 0.97 1.08 2jvvA2 VAL 148 HG23 -0.02 -0.03 -0.35 -0.04 0.95 0.51 2jvvA2 GLU 149 H -0.02 0.67 0.42 -0.55 8.60 9.12 2jvvA2 GLU 149 HA -0.00 0.00 0.56 -0.75 4.29 4.10 2jvvA2 GLU 149 HB2 -0.02 0.00 0.15 -0.04 2.09 2.18 2jvvA2 GLU 149 HB3 -0.01 -0.00 0.05 -0.04 1.99 1.99 2jvvA2 GLU 149 HG2 -0.01 0.03 0.06 -0.04 2.34 2.37 2jvvA2 GLU 149 HG3 -0.01 -0.00 0.01 -0.04 2.34 2.29 2jvvA2 GLU 150 H -0.02 0.24 0.15 -0.55 8.60 8.41 2jvvA2 GLU 150 HA -0.01 0.18 0.69 -0.75 4.29 4.40 2jvvA2 GLU 150 HB2 -0.02 -0.05 -0.05 -0.04 2.09 1.93 2jvvA2 GLU 150 HB3 -0.02 0.03 0.07 -0.04 1.99 2.04 2jvvA2 GLU 150 HG2 -0.00 0.14 0.01 -0.04 2.34 2.45 2jvvA2 GLU 150 HG3 -0.01 -0.14 -0.63 -0.04 2.34 1.52 2jvvA2 VAL 151 H -0.05 0.23 0.17 -0.55 8.24 8.04 2jvvA2 VAL 151 HA -0.10 0.17 0.99 -0.75 4.13 4.44 2jvvA2 VAL 151 HB -0.25 0.01 0.01 -0.04 2.12 1.85 2jvvA2 VAL 151 HG13 -0.44 -0.03 -0.09 -0.04 0.97 0.38 2jvvA2 VAL 151 HG23 -0.02 0.04 -0.50 -0.04 0.95 0.43 2jvvA2 ASP 152 H -0.11 0.55 0.16 -0.55 8.40 8.45 2jvvA2 ASP 152 HA -0.06 0.18 0.97 -0.75 4.63 4.97 2jvvA2 ASP 152 HB2 -0.03 0.07 0.14 -0.04 2.71 2.84 2jvvA2 ASP 152 HB3 -0.01 -0.16 0.05 -0.04 2.70 2.55 2jvvA2 TYR 153 H -0.05 0.26 0.07 -0.55 8.29 8.02 2jvvA2 TYR 153 HA 0.21 0.11 0.48 -0.75 4.56 4.60 2jvvA2 TYR 153 HB2 0.05 -0.02 0.13 -0.04 3.06 3.18 2jvvA2 TYR 153 HB3 0.08 0.07 0.05 -0.04 2.98 3.14 2jvvA2 TYR 153 HD2 0.05 0.00 0.05 -0.04 7.15 7.21 2jvvA2 TYR 153 HE2 -0.02 0.04 0.01 -0.04 6.85 6.84 2jvvA2 GLU 154 H 0.16 0.07 -0.05 -0.55 8.60 8.23 2jvvA2 GLU 154 HA 0.09 0.13 0.42 -0.75 4.29 4.18 2jvvA2 GLU 154 HB2 0.06 -0.06 0.07 -0.04 2.09 2.11 2jvvA2 GLU 154 HB3 0.05 0.07 0.01 -0.04 1.99 2.08 2jvvA2 GLU 154 HG2 0.07 0.06 0.04 -0.04 2.34 2.46 2jvvA2 GLU 154 HG3 0.11 -0.08 0.08 -0.04 2.34 2.40 2jvvA2 LYS 155 H 0.04 -0.05 -0.37 -0.55 8.42 7.49 2jvvA2 LYS 155 HA -0.00 0.19 0.62 -0.75 4.32 4.36 2jvvA2 LYS 155 HB2 -0.01 -0.05 -0.02 -0.04 1.87 1.74 2jvvA2 LYS 155 HB3 -0.03 0.04 0.04 -0.04 1.79 1.79 2jvvA2 LYS 155 HG2 -0.00 0.07 -0.09 -0.04 1.46 1.40 2jvvA2 LYS 155 HG3 0.01 -0.11 -0.10 -0.04 1.46 1.22 2jvvA2 LYS 155 HD2 -0.01 -0.02 -0.05 -0.04 1.69 1.57 2jvvA2 LYS 155 HD3 -0.02 0.03 -0.04 -0.04 1.68 1.61 2jvvA2 LYS 155 HE2 -0.00 0.02 -0.05 -0.04 2.99 2.92 2jvvA2 LYS 155 HE3 0.00 -0.02 -0.04 -0.04 2.99 2.89 2jvvA2 SER 156 H 0.07 0.08 -0.63 -0.55 8.46 7.44 2jvvA2 SER 156 HA 0.15 -0.04 0.36 -0.75 4.49 4.21 2jvvA2 SER 156 HB2 -0.11 0.10 -0.33 -0.04 3.95 3.56 2jvvA2 SER 156 HB3 -0.41 -0.14 0.25 -0.04 3.93 3.59 2jvvA2 ARG 157 H -0.01 0.31 -0.07 -0.55 8.46 8.13 2jvvA2 ARG 157 HA -0.18 0.16 0.77 -0.75 4.34 4.33 2jvvA2 ARG 157 HB2 -0.09 0.19 -0.29 -0.04 1.90 1.67 2jvvA2 ARG 157 HB3 -0.06 -0.11 -0.13 -0.04 1.80 1.46 2jvvA2 ARG 157 HG2 -0.07 -0.03 -0.15 -0.04 1.67 1.38 2jvvA2 ARG 157 HG3 -0.09 0.04 -0.15 -0.04 1.67 1.43 2jvvA2 ARG 157 HD2 -0.15 0.03 -0.10 -0.04 3.22 2.96 2jvvA2 ARG 157 HD3 -0.10 0.03 -0.09 -0.04 3.22 3.03 2jvvA2 LEU 158 H -0.09 0.53 0.18 -0.55 8.37 8.44 2jvvA2 LEU 158 HA -0.06 0.09 0.97 -0.75 4.35 4.60 2jvvA2 LEU 158 HB2 -0.16 0.11 0.07 -0.04 1.64 1.62 2jvvA2 LEU 158 HB3 -0.18 -0.01 -0.09 -0.04 1.64 1.32 2jvvA2 LEU 158 HG 0.15 -0.03 -0.25 -0.04 1.64 1.47 2jvvA2 LEU 158 HD13 -1.23 0.01 -0.18 -0.04 0.93 -0.50 2jvvA2 LEU 158 HD23 -0.05 0.00 -0.22 -0.04 0.89 0.58 2jvvA2 LYS 159 H -0.06 0.58 0.24 -0.55 8.42 8.62 2jvvA2 LYS 159 HA -0.08 0.20 0.81 -0.75 4.32 4.51 2jvvA2 LYS 159 HB2 -0.04 -0.18 0.30 -0.04 1.87 1.91 2jvvA2 LYS 159 HB3 -0.05 0.02 0.03 -0.04 1.79 1.75 2jvvA2 LYS 159 HG2 -0.05 0.05 -0.21 -0.04 1.46 1.21 2jvvA2 LYS 159 HG3 -0.05 0.02 -0.23 -0.04 1.46 1.16 2jvvA2 LYS 159 HD2 -0.03 -0.06 -0.10 -0.04 1.69 1.46 2jvvA2 LYS 159 HD3 -0.03 0.02 -0.10 -0.04 1.68 1.53 2jvvA2 LYS 159 HE2 -0.03 0.02 -0.11 -0.04 2.99 2.83 2jvvA2 LYS 159 HE3 -0.04 0.01 -0.19 -0.04 2.99 2.73 2jvvA2 VAL 160 H -0.10 0.57 0.28 -0.55 8.24 8.44 2jvvA2 VAL 160 HA -0.04 0.29 1.18 -0.75 4.13 4.81 2jvvA2 VAL 160 HB -0.08 0.02 -0.10 -0.04 2.12 1.92 2jvvA2 VAL 160 HG13 -0.01 -0.03 -0.35 -0.04 0.97 0.54 2jvvA2 VAL 160 HG23 -0.06 -0.02 -0.49 -0.04 0.95 0.34 2jvvA2 SER 161 H -0.04 0.33 0.29 -0.55 8.46 8.50 2jvvA2 SER 161 HA -0.12 0.23 0.85 -0.75 4.49 4.70 2jvvA2 SER 161 HB2 -0.03 -0.07 -0.18 -0.04 3.95 3.63 2jvvA2 SER 161 HB3 -0.04 -0.00 -0.07 -0.04 3.93 3.77 2jvvA2 VAL 162 H -0.07 0.36 0.14 -0.55 8.24 8.11 2jvvA2 VAL 162 HA 0.05 0.23 0.95 -0.75 4.13 4.61 2jvvA2 VAL 162 HB 0.16 -0.01 0.06 -0.04 2.12 2.29 2jvvA2 VAL 162 HG13 0.08 0.01 -0.16 -0.04 0.97 0.86 2jvvA2 VAL 162 HG23 -0.03 -0.01 -0.26 -0.04 0.95 0.61 2jvvA2 SER 163 H 0.07 0.28 0.10 -0.55 8.46 8.36 2jvvA2 SER 163 HA 0.05 0.19 0.40 -0.75 4.49 4.37 2jvvA2 SER 163 HB2 0.04 -0.02 0.01 -0.04 3.95 3.95 2jvvA2 SER 163 HB3 0.07 0.02 0.20 -0.04 3.93 4.18 2jvvA2 ILE 164 H 0.06 0.59 0.18 -0.55 8.25 8.53 2jvvA2 ILE 164 HA 0.05 0.14 0.85 -0.75 4.18 4.46 2jvvA2 ILE 164 HB -0.02 0.05 0.06 -0.04 1.89 1.94 2jvvA2 ILE 164 HG12 -0.51 0.04 -0.18 -0.04 1.49 0.81 2jvvA2 ILE 164 HG13 -0.05 -0.03 -0.29 -0.04 1.21 0.80 2jvvA2 ILE 164 HG23 -0.12 -0.01 -0.03 -0.04 0.93 0.73 2jvvA2 ILE 164 HD13 -0.50 0.01 -0.08 -0.04 0.88 0.27 2jvvA2 PHE 165 H 0.12 0.21 0.16 -0.55 8.34 8.28 2jvvA2 PHE 165 HA 0.01 0.03 0.34 -0.75 4.62 4.25 2jvvA2 PHE 165 HB2 -0.02 -0.03 -0.14 -0.04 3.15 2.91 2jvvA2 PHE 165 HB3 -0.01 0.24 0.11 -0.04 3.06 3.36 2jvvA2 PHE 165 HD2 -0.00 0.01 0.03 -0.04 7.28 7.28 2jvvA2 PHE 165 HE2 -0.00 -0.01 0.02 -0.04 7.38 7.35 2jvvA2 PHE 165 HZ -0.00 -0.01 0.02 -0.04 7.32 7.29 2jvvA2 GLY 166 H 0.04 0.07 -0.85 -0.55 8.43 7.15 2jvvA2 GLY 166 HA2 -0.01 -0.01 0.15 -0.51 4.01 3.63 2jvvA2 GLY 166 HA3 -0.09 0.12 0.52 -0.51 4.01 4.05 2jvvA2 ARG 167 H 0.13 0.52 -0.45 -0.55 8.46 8.11 2jvvA2 ARG 167 HA 0.07 0.12 0.90 -0.75 4.34 4.67 2jvvA2 ARG 167 HB2 0.19 0.00 -0.11 -0.04 1.90 1.95 2jvvA2 ARG 167 HB3 0.13 0.06 0.02 -0.04 1.80 1.98 2jvvA2 ARG 167 HG2 0.05 0.21 -0.09 -0.04 1.67 1.80 2jvvA2 ARG 167 HG3 0.06 -0.06 0.07 -0.04 1.67 1.70 2jvvA2 ARG 167 HD2 0.07 -0.03 -0.02 -0.04 3.22 3.21 2jvvA2 ARG 167 HD3 0.04 -0.00 -0.04 -0.04 3.22 3.18 2jvvA2 ALA 168 H 0.04 0.11 0.11 -0.55 8.40 8.11 2jvvA2 ALA 168 HA 0.03 0.03 0.32 -0.75 4.34 3.97 2jvvA2 ALA 168 HB3 0.01 -0.01 0.03 -0.04 1.41 1.40 2jvvA2 THR 169 H 0.02 0.17 0.12 -0.55 8.28 8.04 2jvvA2 THR 169 HA 0.02 0.24 0.90 -0.75 4.39 4.80 2jvvA2 THR 169 HB 0.13 -0.14 0.31 -0.04 4.32 4.58 2jvvA2 THR 169 HG23 0.26 0.00 -0.02 -0.04 1.22 1.42 2jvvA2 PRO 170 HA -0.09 -0.03 0.30 -0.51 4.44 4.11 2jvvA2 PRO 170 HB2 -0.05 0.03 0.01 -0.04 2.28 2.22 2jvvA2 PRO 170 HB3 -0.04 -0.02 0.03 -0.04 2.02 1.95 2jvvA2 PRO 170 HG2 -0.03 0.04 0.09 -0.04 2.03 2.08 2jvvA2 PRO 170 HG3 -0.02 0.03 0.03 -0.04 2.03 2.03 2jvvA2 PRO 170 HD2 -0.01 0.18 0.10 -0.04 3.68 3.90 2jvvA2 PRO 170 HD3 -0.01 0.10 -0.20 -0.04 3.65 3.50 2jvvA2 VAL 171 H -0.20 0.50 0.48 -0.55 8.24 8.47 2jvvA2 VAL 171 HA -0.18 0.12 0.91 -0.75 4.13 4.23 2jvvA2 VAL 171 HB -0.41 -0.04 0.05 -0.04 2.12 1.68 2jvvA2 VAL 171 HG13 -0.65 0.09 -0.21 -0.04 0.97 0.16 2jvvA2 VAL 171 HG23 -0.61 0.01 0.02 -0.04 0.95 0.32 2jvvA2 GLU 172 H -0.13 0.15 0.17 -0.55 8.60 8.24 2jvvA2 GLU 172 HA -0.11 0.31 1.15 -0.75 4.29 4.89 2jvvA2 GLU 172 HB2 -0.08 -0.04 0.11 -0.04 2.09 2.05 2jvvA2 GLU 172 HB3 -0.08 -0.00 -0.04 -0.04 1.99 1.82 2jvvA2 GLU 172 HG2 -0.08 0.01 -0.18 -0.04 2.34 2.05 2jvvA2 GLU 172 HG3 -0.08 -0.04 -0.18 -0.04 2.34 2.01 2jvvA2 LEU 173 H -0.11 0.40 0.30 -0.55 8.37 8.41 2jvvA2 LEU 173 HA -0.08 0.17 0.93 -0.75 4.35 4.61 2jvvA2 LEU 173 HB2 -0.09 0.01 -0.08 -0.04 1.64 1.44 2jvvA2 LEU 173 HB3 -0.05 -0.05 -0.06 -0.04 1.64 1.44 2jvvA2 LEU 173 HG -0.05 0.02 -0.16 -0.04 1.64 1.41 2jvvA2 LEU 173 HD13 -0.06 0.04 -0.11 -0.04 0.93 0.76 2jvvA2 LEU 173 HD23 -0.17 -0.01 -0.48 -0.04 0.89 0.19 2jvvA2 ASP 174 H -0.09 0.10 0.15 -0.55 8.40 8.01 2jvvA2 ASP 174 HA -0.31 0.23 0.57 -0.75 4.63 4.36 2jvvA2 ASP 174 HB2 -0.10 -0.10 0.14 -0.04 2.71 2.61 2jvvA2 ASP 174 HB3 -0.25 -0.07 0.22 -0.04 2.70 2.56 2jvvA2 PHE 175 H -0.60 0.21 0.16 -0.55 8.34 7.56 2jvvA2 PHE 175 HA -0.36 0.12 0.40 -0.75 4.62 4.03 2jvvA2 PHE 175 HB2 0.08 -0.03 0.12 -0.04 3.15 3.28 2jvvA2 PHE 175 HB3 0.31 0.04 0.06 -0.04 3.06 3.43 2jvvA2 PHE 175 HD2 -0.14 0.02 -0.09 -0.04 7.28 7.03 2jvvA2 PHE 175 HE2 -0.03 0.00 -0.16 -0.04 7.38 7.15 2jvvA2 PHE 175 HZ -0.01 -0.02 -0.07 -0.04 7.32 7.18 2jvvA2 SER 176 H 0.07 0.02 -0.04 -0.55 8.46 7.97 2jvvA2 SER 176 HA 0.12 0.19 0.50 -0.75 4.49 4.55 2jvvA2 SER 176 HB2 0.05 0.05 0.05 -0.04 3.95 4.06 2jvvA2 SER 176 HB3 0.08 -0.01 0.08 -0.04 3.93 4.04 2jvvA2 GLN 177 H -0.00 -0.10 -0.47 -0.55 8.47 7.36 2jvvA2 GLN 177 HA 0.02 0.07 0.36 -0.75 4.36 4.06 2jvvA2 GLN 177 HB2 -0.04 -0.01 0.10 -0.04 2.15 2.16 2jvvA2 GLN 177 HB3 -0.01 0.03 0.08 -0.04 2.02 2.08 2jvvA2 GLN 177 HG2 -0.00 0.07 0.03 -0.04 2.40 2.45 2jvvA2 GLN 177 HG3 -0.03 -0.06 0.04 -0.04 2.39 2.30 2jvvA2 GLN 177 HE21 -0.03 0.03 0.03 -0.04 6.97 6.96 2jvvA2 GLN 177 HE22 -0.04 0.06 0.05 -0.04 7.69 7.72 2jvvA2 VAL 178 H 0.03 0.26 -0.66 -0.55 8.24 7.32 2jvvA2 VAL 178 HA 0.05 0.13 0.98 -0.75 4.13 4.54 2jvvA2 VAL 178 HB 0.02 -0.01 0.01 -0.04 2.12 2.11 2jvvA2 VAL 178 HG13 -0.02 -0.09 -0.32 -0.04 0.97 0.49 2jvvA2 VAL 178 HG23 -0.15 0.04 -0.18 -0.04 0.95 0.62 2jvvA2 GLU 179 H 0.10 0.55 0.36 -0.55 8.60 9.06 2jvvA2 GLU 179 HA 0.22 0.21 0.93 -0.75 4.29 4.90 2jvvA2 GLU 179 HB2 0.08 -0.02 -0.07 -0.04 2.09 2.04 2jvvA2 GLU 179 HB3 0.09 0.00 0.06 -0.04 1.99 2.10 2jvvA2 GLU 179 HG2 0.10 0.16 -0.33 -0.04 2.34 2.22 2jvvA2 GLU 179 HG3 0.08 -0.05 -0.31 -0.04 2.34 2.03 2jvvA2 LYS 180 H 0.13 0.13 0.13 -0.55 8.42 8.26 2jvvA2 LYS 180 HA 0.16 0.15 0.71 -0.75 4.32 4.59 2jvvA2 LYS 180 HB2 -0.06 -0.01 0.10 -0.04 1.87 1.87 2jvvA2 LYS 180 HB3 -0.03 0.03 0.03 -0.04 1.79 1.78 2jvvA2 LYS 180 HG2 0.18 0.04 -0.10 -0.04 1.46 1.53 2jvvA2 LYS 180 HG3 -0.21 -0.03 -0.05 -0.04 1.46 1.13 2jvvA2 LYS 180 HD2 -0.25 0.08 -0.08 -0.04 1.69 1.39 2jvvA2 LYS 180 HD3 -1.12 -0.07 -0.48 -0.04 1.68 -0.03 2jvvA2 LYS 180 HE2 -0.59 -0.27 0.09 -0.04 2.99 2.16 2jvvA2 LYS 180 HE3 -0.28 0.02 0.03 -0.04 2.99 2.73 2jvvA2 ALA 181 H 0.06 0.49 0.07 -0.55 8.40 8.47 2jvvA2 ALA 181 HA 0.03 0.18 0.48 -0.75 4.34 4.28 2jvvA2 ALA 181 HB3 0.03 0.02 -0.05 -0.04 1.41 1.37