============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. PHE 12 1.000 5.998 4.686 1.325 -99.200 -91.000 HIS 14 0.900 1.781 7.831 -0.524 -99.200 -91.000 HIS 24 0.900 -6.577 0.544 7.351 -99.200 -91.000 HIS 26 0.900 -12.001 -6.131 0.450 -99.200 -91.000 TRP 27 1.040 -7.754 0.262 -0.087 -99.200 -91.000 TRP6 27 1.020 -8.466 -0.604 -2.157 -99.200 -91.000 HIS 28 0.900 -2.441 -6.178 5.685 -99.200 -91.000 HIS 43 0.900 8.662 -3.641 8.632 -99.200 -91.000 TYR 45 0.840 0.173 -3.204 7.291 -99.200 -91.000 PHE 56 1.000 -9.069 3.902 4.625 -99.200 -91.000 PHE 61 1.000 1.531 -1.561 -1.532 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1owtA12 SER 124 HA -0.00 -0.00 0.10 -0.75 4.49 3.83 1owtA12 SER 124 HB2 -0.01 -0.02 0.09 -0.04 3.95 3.98 1owtA12 SER 124 HB3 -0.01 0.00 0.07 -0.04 3.93 3.96 1owtA12 ASP 125 H -0.01 0.21 0.07 -0.55 8.40 8.13 1owtA12 ASP 125 HA -0.00 0.08 0.66 -0.75 4.63 4.61 1owtA12 ASP 125 HB2 -0.01 -0.03 0.09 -0.04 2.71 2.72 1owtA12 ASP 125 HB3 -0.01 -0.01 0.02 -0.04 2.70 2.65 1owtA12 ALA 126 H 0.01 0.24 0.12 -0.55 8.40 8.22 1owtA12 ALA 126 HA 0.01 0.14 0.92 -0.75 4.34 4.65 1owtA12 ALA 126 HB3 0.03 0.05 -0.05 -0.04 1.41 1.40 1owtA12 LEU 127 H -0.01 0.21 0.04 -0.55 8.37 8.06 1owtA12 LEU 127 HA 0.08 0.17 0.71 -0.75 4.35 4.55 1owtA12 LEU 127 HB2 -0.12 -0.02 0.02 -0.04 1.64 1.48 1owtA12 LEU 127 HB3 -0.15 0.03 0.05 -0.04 1.64 1.53 1owtA12 LEU 127 HG -0.63 -0.00 0.13 -0.04 1.64 1.10 1owtA12 LEU 127 HD13 -0.34 -0.01 -0.04 -0.04 0.93 0.49 1owtA12 LEU 127 HD23 -0.32 0.02 0.03 -0.04 0.89 0.58 1owtA12 LEU 128 H 0.08 0.01 -0.46 -0.55 8.37 7.45 1owtA12 LEU 128 HA -0.08 0.30 0.87 -0.75 4.35 4.69 1owtA12 LEU 128 HB2 -0.03 -0.07 -0.09 -0.04 1.64 1.41 1owtA12 LEU 128 HB3 0.00 0.10 0.08 -0.04 1.64 1.79 1owtA12 LEU 128 HG -0.06 0.00 0.05 -0.04 1.64 1.60 1owtA12 LEU 128 HD13 -0.02 0.03 0.08 -0.04 0.93 0.98 1owtA12 LEU 128 HD23 -0.08 0.03 0.18 -0.04 0.89 0.98 1owtA12 VAL 129 H 0.02 0.11 0.15 -0.55 8.24 7.97 1owtA12 VAL 129 HA 0.10 -0.15 0.49 -0.75 4.13 3.82 1owtA12 VAL 129 HB 0.02 -0.01 0.15 -0.04 2.12 2.24 1owtA12 VAL 129 HG13 0.02 0.14 -0.19 -0.04 0.97 0.90 1owtA12 VAL 129 HG23 0.01 -0.01 0.09 -0.04 0.95 1.00 1owtA12 PRO 130 HA 0.01 0.12 0.53 -0.51 4.44 4.59 1owtA12 PRO 130 HB2 -0.04 -0.09 0.19 -0.04 2.28 2.30 1owtA12 PRO 130 HB3 -0.04 0.11 0.11 -0.04 2.02 2.16 1owtA12 PRO 130 HG2 -0.04 -0.18 0.11 -0.04 2.03 1.87 1owtA12 PRO 130 HG3 -0.12 0.06 0.05 -0.04 2.03 1.97 1owtA12 PRO 130 HD2 0.04 0.56 0.13 -0.04 3.68 4.36 1owtA12 PRO 130 HD3 0.13 0.13 0.19 -0.04 3.65 4.06 1owtA12 ASP 131 H -0.02 0.02 0.10 -0.55 8.40 7.95 1owtA12 ASP 131 HA -0.01 0.20 0.63 -0.75 4.63 4.70 1owtA12 ASP 131 HB2 -0.02 0.05 0.12 -0.04 2.71 2.81 1owtA12 ASP 131 HB3 -0.03 -0.20 0.26 -0.04 2.70 2.69 1owtA12 LYS 132 H -0.02 0.05 0.15 -0.55 8.42 8.04 1owtA12 LYS 132 HA -0.01 0.28 0.84 -0.75 4.32 4.68 1owtA12 LYS 132 HB2 -0.03 -0.04 0.05 -0.04 1.87 1.82 1owtA12 LYS 132 HB3 -0.01 0.05 0.14 -0.04 1.79 1.93 1owtA12 LYS 132 HG2 -0.01 0.06 -0.02 -0.04 1.46 1.45 1owtA12 LYS 132 HG3 -0.02 -0.09 -0.20 -0.04 1.46 1.12 1owtA12 LYS 132 HD2 -0.03 -0.03 0.01 -0.04 1.69 1.60 1owtA12 LYS 132 HD3 -0.02 0.03 0.01 -0.04 1.68 1.65 1owtA12 LYS 132 HE2 -0.02 -0.01 -0.00 -0.04 2.99 2.92 1owtA12 LYS 132 HE3 -0.01 0.02 -0.01 -0.04 2.99 2.94 1owtA12 CYS 133 H -0.01 -0.10 -0.04 -0.55 8.50 7.79 1owtA12 CYS 133 HA 0.01 0.21 0.63 -0.75 4.58 4.68 1owtA12 CYS 133 HB2 -0.02 -0.08 -0.03 -0.04 2.97 2.80 1owtA12 CYS 133 HB3 0.03 -0.02 -0.41 -0.04 2.97 2.53 1owtA12 LYS 134 H 0.05 0.83 0.08 -0.55 8.42 8.83 1owtA12 LYS 134 HA 0.04 0.09 0.72 -0.75 4.32 4.42 1owtA12 LYS 134 HB2 0.03 0.10 0.12 -0.04 1.87 2.08 1owtA12 LYS 134 HB3 0.04 -0.08 0.17 -0.04 1.79 1.88 1owtA12 LYS 134 HG2 -0.01 -0.01 -0.15 -0.04 1.46 1.24 1owtA12 LYS 134 HG3 0.01 0.00 -0.01 -0.04 1.46 1.42 1owtA12 LYS 134 HD2 0.01 0.01 -0.03 -0.04 1.69 1.64 1owtA12 LYS 134 HD3 0.02 0.02 -0.03 -0.04 1.68 1.65 1owtA12 LYS 134 HE2 -0.01 -0.01 -0.04 -0.04 2.99 2.90 1owtA12 LYS 134 HE3 0.01 0.01 -0.05 -0.04 2.99 2.92 1owtA12 PHE 135 H 0.14 0.18 0.01 -0.55 8.34 8.11 1owtA12 PHE 135 HA -0.08 0.15 0.60 -0.75 4.62 4.53 1owtA12 PHE 135 HB2 -0.02 -0.03 -0.13 -0.04 3.15 2.92 1owtA12 PHE 135 HB3 -0.04 0.02 -0.48 -0.04 3.06 2.52 1owtA12 PHE 135 HD2 -0.04 0.11 -0.45 -0.04 7.28 6.86 1owtA12 PHE 135 HE2 0.01 0.04 -0.28 -0.04 7.38 7.11 1owtA12 PHE 135 HZ 0.19 -0.04 -0.12 -0.04 7.32 7.31 1owtA12 LEU 136 H -0.25 0.90 0.21 -0.55 8.37 8.67 1owtA12 LEU 136 HA -0.39 0.18 0.86 -0.75 4.35 4.25 1owtA12 LEU 136 HB2 -1.75 -0.02 0.26 -0.04 1.64 0.08 1owtA12 LEU 136 HB3 -0.73 -0.01 0.11 -0.04 1.64 0.96 1owtA12 LEU 136 HG -0.22 0.02 -0.20 -0.04 1.64 1.20 1owtA12 LEU 136 HD13 -0.15 0.01 -0.12 -0.04 0.93 0.64 1owtA12 LEU 136 HD23 -0.08 -0.00 -0.05 -0.04 0.89 0.72 1owtA12 HIS 137 H -0.60 0.38 -0.09 -0.55 8.41 7.56 1owtA12 HIS 137 HA -0.45 0.11 0.92 -0.75 4.63 4.45 1owtA12 HIS 137 HB2 -1.58 -0.03 -0.03 -0.04 3.26 1.58 1owtA12 HIS 137 HB3 -0.57 0.23 0.25 -0.04 3.20 3.06 1owtA12 HIS 137 HD2 0.14 0.02 -0.08 -0.04 6.97 7.00 1owtA12 HIS 137 HE1 -0.05 -0.05 -0.15 -0.04 7.75 7.46 1owtA12 GLN 138 H -0.30 0.74 0.30 -0.55 8.47 8.66 1owtA12 GLN 138 HA -0.05 0.15 0.87 -0.75 4.36 4.58 1owtA12 GLN 138 HB2 -0.15 0.05 -0.02 -0.04 2.15 1.99 1owtA12 GLN 138 HB3 -0.10 -0.02 -0.09 -0.04 2.02 1.76 1owtA12 GLN 138 HG2 -0.08 -0.02 -0.05 -0.04 2.40 2.21 1owtA12 GLN 138 HG3 -0.09 0.14 0.03 -0.04 2.39 2.42 1owtA12 GLN 138 HE21 -0.15 0.17 -0.09 -0.04 6.97 6.87 1owtA12 GLN 138 HE22 -0.20 -0.03 -0.05 -0.04 7.69 7.38 1owtA12 GLU 139 H -0.04 0.23 0.09 -0.55 8.60 8.33 1owtA12 GLU 139 HA -0.12 0.02 0.78 -0.75 4.29 4.21 1owtA12 GLU 139 HB2 -0.02 0.03 0.01 -0.04 2.09 2.07 1owtA12 GLU 139 HB3 -0.01 -0.03 -0.03 -0.04 1.99 1.87 1owtA12 GLU 139 HG2 -0.01 0.00 0.18 -0.04 2.34 2.47 1owtA12 GLU 139 HG3 0.01 0.04 0.05 -0.04 2.34 2.40 1owtA12 ARG 140 H -0.18 0.43 0.23 -0.55 8.46 8.38 1owtA12 ARG 140 HA -0.07 0.12 0.78 -0.75 4.34 4.41 1owtA12 ARG 140 HB2 -0.18 -0.00 0.09 -0.04 1.90 1.77 1owtA12 ARG 140 HB3 -0.29 0.21 0.38 -0.04 1.80 2.06 1owtA12 ARG 140 HG2 -0.11 0.01 0.08 -0.04 1.67 1.61 1owtA12 ARG 140 HG3 -0.05 -0.27 0.08 -0.04 1.67 1.38 1owtA12 ARG 140 HD2 -0.03 0.00 0.01 -0.04 3.22 3.16 1owtA12 ARG 140 HD3 -0.07 0.03 -0.00 -0.04 3.22 3.14 1owtA12 MET 141 H -0.03 0.33 -0.03 -0.55 8.47 8.20 1owtA12 MET 141 HA 0.02 0.14 0.37 -0.75 4.52 4.30 1owtA12 MET 141 HB2 0.00 -0.01 0.06 -0.04 2.15 2.16 1owtA12 MET 141 HB3 0.01 0.01 0.12 -0.04 2.03 2.12 1owtA12 MET 141 HG2 0.03 0.06 0.08 -0.04 2.63 2.75 1owtA12 MET 141 HG3 0.02 -0.02 -0.01 -0.04 2.56 2.52 1owtA12 MET 141 HE3 0.01 0.00 0.06 -0.04 2.10 2.13 1owtA12 ASP 142 H 0.01 0.26 -0.96 -0.55 8.40 7.16 1owtA12 ASP 142 HA 0.03 0.20 0.90 -0.75 4.63 5.01 1owtA12 ASP 142 HB2 0.03 -0.04 0.02 -0.04 2.71 2.67 1owtA12 ASP 142 HB3 0.03 0.00 -0.00 -0.04 2.70 2.69 1owtA12 VAL 143 H 0.07 0.10 0.19 -0.55 8.24 8.05 1owtA12 VAL 143 HA 0.18 0.16 0.81 -0.75 4.13 4.52 1owtA12 VAL 143 HB 0.71 0.02 0.03 -0.04 2.12 2.84 1owtA12 VAL 143 HG13 0.35 -0.01 0.03 -0.04 0.97 1.29 1owtA12 VAL 143 HG23 0.10 -0.01 0.00 -0.04 0.95 1.00 1owtA12 CYS 144 H 0.20 0.10 0.05 -0.55 8.50 8.30 1owtA12 CYS 144 HA 0.39 0.64 0.88 -0.75 4.58 5.74 1owtA12 CYS 144 HB2 0.06 -0.03 0.02 -0.04 2.97 2.98 1owtA12 CYS 144 HB3 0.02 -0.10 0.07 -0.04 2.97 2.92 1owtA12 GLU 145 H -0.35 0.25 0.08 -0.55 8.60 8.04 1owtA12 GLU 145 HA -0.50 0.24 0.94 -0.75 4.29 4.21 1owtA12 GLU 145 HB2 -2.55 0.04 0.04 -0.04 2.09 -0.42 1owtA12 GLU 145 HB3 -0.92 -0.16 0.19 -0.04 1.99 1.06 1owtA12 GLU 145 HG2 -0.46 0.02 0.05 -0.04 2.34 1.91 1owtA12 GLU 145 HG3 -0.31 -0.00 -0.20 -0.04 2.34 1.79 1owtA12 THR 146 H -0.68 0.07 0.21 -0.55 8.28 7.33 1owtA12 THR 146 HA -0.10 0.59 0.78 -0.75 4.39 4.90 1owtA12 THR 146 HB -0.04 -0.24 0.11 -0.04 4.32 4.11 1owtA12 THR 146 HG23 0.00 0.09 0.18 -0.04 1.22 1.45 1owtA12 HIS 147 H 0.25 0.28 0.18 -0.55 8.41 8.57 1owtA12 HIS 147 HA 0.09 0.12 0.33 -0.75 4.63 4.42 1owtA12 HIS 147 HB2 0.23 0.06 0.14 -0.04 3.26 3.65 1owtA12 HIS 147 HB3 0.09 0.02 0.01 -0.04 3.20 3.27 1owtA12 HIS 147 HD2 0.10 -0.02 -0.11 -0.04 6.97 6.90 1owtA12 HIS 147 HE1 -0.12 0.05 0.01 -0.04 7.75 7.65 1owtA12 LEU 148 H 0.12 0.08 -0.18 -0.55 8.37 7.84 1owtA12 LEU 148 HA 0.04 0.16 0.46 -0.75 4.35 4.25 1owtA12 LEU 148 HB2 0.01 0.06 0.07 -0.04 1.64 1.73 1owtA12 LEU 148 HB3 0.06 -0.05 0.06 -0.04 1.64 1.68 1owtA12 LEU 148 HG -0.08 -0.01 -0.24 -0.04 1.64 1.27 1owtA12 LEU 148 HD13 -0.15 0.02 0.01 -0.04 0.93 0.77 1owtA12 LEU 148 HD23 -0.03 0.01 -0.04 -0.04 0.89 0.79 1owtA12 HIS 149 H 0.08 0.02 -0.32 -0.55 8.41 7.65 1owtA12 HIS 149 HA -0.08 0.11 0.42 -0.75 4.63 4.32 1owtA12 HIS 149 HB2 -0.48 0.03 0.21 -0.04 3.26 2.97 1owtA12 HIS 149 HB3 -0.46 0.07 -0.00 -0.04 3.20 2.76 1owtA12 HIS 149 HD2 -0.12 -0.07 0.02 -0.04 6.97 6.76 1owtA12 HIS 149 HE1 -0.09 0.06 0.02 -0.04 7.75 7.71 1owtA12 TRP 150 H -0.11 0.57 -0.12 -0.55 7.97 7.76 1owtA12 TRP 150 HA -0.02 0.03 0.33 -0.75 4.62 4.19 1owtA12 TRP 150 HB2 -0.11 0.08 -0.01 -0.04 3.23 3.15 1owtA12 TRP 150 HB3 -0.10 0.03 -0.05 -0.04 3.23 3.07 1owtA12 TRP 150 HD1 -0.07 -0.01 -0.15 -0.04 7.22 6.95 1owtA12 TRP 150 HE1 0.20 -0.08 -0.57 -0.04 10.20 9.71 1owtA12 TRP 150 HE3 0.02 -0.04 -0.16 -0.04 7.59 7.37 1owtA12 TRP 150 HZ2 0.05 0.37 -0.31 -0.04 7.44 7.51 1owtA12 TRP 150 HZ3 0.05 0.02 -0.08 -0.04 7.13 7.08 1owtA12 TRP 150 HH2 0.04 -0.05 -0.09 -0.04 7.19 7.04 1owtA12 HIS 151 H 0.18 0.27 -0.59 -0.55 8.41 7.72 1owtA12 HIS 151 HA -0.15 0.00 0.36 -0.75 4.63 4.08 1owtA12 HIS 151 HB2 -0.10 0.11 0.11 -0.04 3.26 3.34 1owtA12 HIS 151 HB3 -0.10 0.16 0.16 -0.04 3.20 3.38 1owtA12 HIS 151 HD2 -0.51 0.00 -0.04 -0.04 6.97 6.38 1owtA12 HIS 151 HE1 -0.23 0.03 -0.04 -0.04 7.75 7.47 1owtA12 THR 152 H 0.06 0.50 -0.16 -0.55 8.28 8.13 1owtA12 THR 152 HA 0.03 0.03 0.45 -0.75 4.39 4.14 1owtA12 THR 152 HB -0.07 0.05 0.15 -0.04 4.32 4.41 1owtA12 THR 152 HG23 -0.06 -0.02 0.01 -0.04 1.22 1.11 1owtA12 VAL 153 H 0.08 0.67 -0.02 -0.55 8.24 8.42 1owtA12 VAL 153 HA 0.02 0.03 0.39 -0.75 4.13 3.81 1owtA12 VAL 153 HB 0.22 0.02 0.09 -0.04 2.12 2.41 1owtA12 VAL 153 HG13 0.07 -0.01 -0.05 -0.04 0.97 0.94 1owtA12 VAL 153 HG23 0.29 0.02 -0.02 -0.04 0.95 1.19 1owtA12 ALA 154 H -0.16 0.70 -0.15 -0.55 8.40 8.24 1owtA12 ALA 154 HA -1.05 0.03 0.38 -0.75 4.34 2.94 1owtA12 ALA 154 HB3 -1.21 0.09 0.07 -0.04 1.41 0.32 1owtA12 LYS 155 H -0.25 0.69 -0.09 -0.55 8.42 8.22 1owtA12 LYS 155 HA -0.09 -0.07 0.42 -0.75 4.32 3.82 1owtA12 LYS 155 HB2 -0.07 0.27 0.20 -0.04 1.87 2.23 1owtA12 LYS 155 HB3 -0.01 0.02 0.10 -0.04 1.79 1.87 1owtA12 LYS 155 HG2 -0.00 -0.13 0.11 -0.04 1.46 1.40 1owtA12 LYS 155 HG3 0.06 0.02 0.02 -0.04 1.46 1.53 1owtA12 LYS 155 HD2 0.02 -0.05 -0.07 -0.04 1.69 1.55 1owtA12 LYS 155 HD3 0.04 -0.01 0.04 -0.04 1.68 1.72 1owtA12 LYS 155 HE2 0.03 -0.00 -0.02 -0.04 2.99 2.96 1owtA12 LYS 155 HE3 0.02 0.02 -0.06 -0.04 2.99 2.93 1owtA12 GLU 156 H -0.06 0.79 -0.06 -0.55 8.60 8.72 1owtA12 GLU 156 HA -0.01 0.00 0.41 -0.75 4.29 3.94 1owtA12 GLU 156 HB2 -0.02 0.12 0.16 -0.04 2.09 2.31 1owtA12 GLU 156 HB3 -0.00 -0.04 0.00 -0.04 1.99 1.91 1owtA12 GLU 156 HG2 -0.02 0.03 0.01 -0.04 2.34 2.32 1owtA12 GLU 156 HG3 -0.01 -0.04 0.01 -0.04 2.34 2.25 1owtA12 THR 157 H -0.06 0.56 -0.25 -0.55 8.28 7.99 1owtA12 THR 157 HA 0.03 -0.00 0.37 -0.75 4.39 4.04 1owtA12 THR 157 HB 0.07 0.13 0.15 -0.04 4.32 4.63 1owtA12 THR 157 HG23 0.13 -0.03 -0.04 -0.04 1.22 1.25 1owtA12 CYS 158 H 0.04 0.41 -0.28 -0.55 8.50 8.12 1owtA12 CYS 158 HA 0.11 0.03 0.47 -0.75 4.58 4.44 1owtA12 CYS 158 HB2 0.10 0.07 0.06 -0.04 2.97 3.17 1owtA12 CYS 158 HB3 0.12 -0.08 -0.37 -0.04 2.97 2.59 1owtA12 SER 159 H 0.03 0.75 0.09 -0.55 8.46 8.78 1owtA12 SER 159 HA 0.03 0.24 0.51 -0.75 4.49 4.51 1owtA12 SER 159 HB2 0.01 0.01 0.12 -0.04 3.95 4.06 1owtA12 SER 159 HB3 0.02 -0.04 0.01 -0.04 3.93 3.87 1owtA12 GLU 160 H 0.03 0.56 -0.29 -0.55 8.60 8.35 1owtA12 GLU 160 HA 0.02 -0.04 0.43 -0.75 4.29 3.94 1owtA12 GLU 160 HB2 0.02 0.11 0.11 -0.04 2.09 2.28 1owtA12 GLU 160 HB3 0.03 0.07 0.03 -0.04 1.99 2.08 1owtA12 GLU 160 HG2 0.01 -0.02 0.13 -0.04 2.34 2.43 1owtA12 GLU 160 HG3 0.01 -0.08 0.02 -0.04 2.34 2.25 1owtA12 LYS 161 H 0.03 0.21 -0.74 -0.55 8.42 7.37 1owtA12 LYS 161 HA 0.02 0.14 0.83 -0.75 4.32 4.56 1owtA12 LYS 161 HB2 0.04 0.08 0.06 -0.04 1.87 2.01 1owtA12 LYS 161 HB3 0.04 -0.05 0.19 -0.04 1.79 1.92 1owtA12 LYS 161 HG2 0.02 -0.01 0.04 -0.04 1.46 1.46 1owtA12 LYS 161 HG3 0.02 -0.09 0.10 -0.04 1.46 1.46 1owtA12 LYS 161 HD2 0.02 -0.06 0.02 -0.04 1.69 1.63 1owtA12 LYS 161 HD3 0.02 0.10 0.09 -0.04 1.68 1.84 1owtA12 LYS 161 HE2 0.02 0.02 -0.07 -0.04 2.99 2.93 1owtA12 LYS 161 HE3 0.02 -0.06 -0.02 -0.04 2.99 2.88 1owtA12 SER 162 H 0.03 0.07 0.07 -0.55 8.46 8.08 1owtA12 SER 162 HA 0.02 0.30 0.96 -0.75 4.49 5.02 1owtA12 SER 162 HB2 0.02 -0.10 0.27 -0.04 3.95 4.10 1owtA12 SER 162 HB3 0.02 0.12 0.13 -0.04 3.93 4.16 1owtA12 THR 163 H 0.04 0.53 -0.20 -0.55 8.28 8.09 1owtA12 THR 163 HA 0.04 0.26 0.77 -0.75 4.39 4.71 1owtA12 THR 163 HB 0.07 -0.14 -0.37 -0.04 4.32 3.85 1owtA12 THR 163 HG23 0.04 0.07 -0.40 -0.04 1.22 0.89 1owtA12 ASN 164 H 0.06 0.48 0.13 -0.55 8.53 8.65 1owtA12 ASN 164 HA 0.07 0.17 0.85 -0.75 4.76 5.09 1owtA12 ASN 164 HB2 0.08 0.05 -0.09 -0.04 2.88 2.88 1owtA12 ASN 164 HB3 0.06 0.06 -0.06 -0.04 2.79 2.80 1owtA12 ASN 164 HD21 0.07 -0.24 0.35 -0.04 7.03 7.17 1owtA12 ASN 164 HD22 0.03 0.04 -0.01 -0.04 7.74 7.76 1owtA12 LEU 165 H 0.09 0.17 0.09 -0.55 8.37 8.17 1owtA12 LEU 165 HA 0.19 -0.00 0.27 -0.75 4.35 4.05 1owtA12 LEU 165 HB2 0.04 0.01 0.12 -0.04 1.64 1.77 1owtA12 LEU 165 HB3 0.14 0.03 -0.13 -0.04 1.64 1.63 1owtA12 LEU 165 HG 0.26 -0.09 -0.26 -0.04 1.64 1.52 1owtA12 LEU 165 HD13 0.10 0.03 -0.35 -0.04 0.93 0.66 1owtA12 LEU 165 HD23 -0.23 -0.00 -0.12 -0.04 0.89 0.50 1owtA12 HIS 166 H 0.21 0.42 0.27 -0.55 8.41 8.76 1owtA12 HIS 166 HA 0.07 0.20 0.96 -0.75 4.63 5.10 1owtA12 HIS 166 HB2 0.03 0.01 0.07 -0.04 3.26 3.34 1owtA12 HIS 166 HB3 0.01 0.05 0.23 -0.04 3.20 3.46 1owtA12 HIS 166 HD2 0.02 0.03 0.04 -0.04 6.97 7.02 1owtA12 HIS 166 HE1 -0.03 -0.01 -0.02 -0.04 7.75 7.65 1owtA12 ASP 167 H 0.11 0.28 0.23 -0.55 8.40 8.47 1owtA12 ASP 167 HA -0.37 0.24 1.00 -0.75 4.63 4.75 1owtA12 ASP 167 HB2 -0.10 -0.05 0.22 -0.04 2.71 2.74 1owtA12 ASP 167 HB3 -0.16 0.08 0.08 -0.04 2.70 2.65 1owtA12 TYR 168 H -0.91 0.22 0.02 -0.55 8.29 7.07 1owtA12 TYR 168 HA 0.16 0.10 0.79 -0.75 4.56 4.85 1owtA12 TYR 168 HB2 -0.10 0.03 -0.10 -0.04 3.06 2.85 1owtA12 TYR 168 HB3 -0.13 -0.03 -0.05 -0.04 2.98 2.73 1owtA12 TYR 168 HD2 -0.06 -0.04 -0.23 -0.04 7.15 6.78 1owtA12 TYR 168 HE2 0.06 0.04 -0.05 -0.04 6.85 6.86 1owtA12 GLY 169 H 0.21 0.11 0.04 -0.55 8.43 8.24 1owtA12 GLY 169 HA2 0.07 0.16 0.72 -0.51 4.01 4.44 1owtA12 GLY 169 HA3 0.06 0.09 0.28 -0.51 4.01 3.93 1owtA12 MET 170 H -0.12 0.26 0.10 -0.55 8.47 8.17 1owtA12 MET 170 HA -0.20 0.33 0.95 -0.75 4.52 4.86 1owtA12 MET 170 HB2 -1.03 -0.05 0.07 -0.04 2.15 1.10 1owtA12 MET 170 HB3 -0.76 0.03 -0.00 -0.04 2.03 1.26 1owtA12 MET 170 HG2 -0.12 -0.07 -0.07 -0.04 2.63 2.32 1owtA12 MET 170 HG3 -0.10 0.16 0.00 -0.04 2.56 2.58 1owtA12 MET 170 HE3 0.03 0.01 -0.27 -0.04 2.10 1.83 1owtA12 LEU 171 H -0.11 0.28 -0.11 -0.55 8.37 7.88 1owtA12 LEU 171 HA 0.11 0.28 0.90 -0.75 4.35 4.90 1owtA12 LEU 171 HB2 0.06 -0.09 0.13 -0.04 1.64 1.70 1owtA12 LEU 171 HB3 -0.00 0.06 -0.15 -0.04 1.64 1.51 1owtA12 LEU 171 HG -0.08 -0.11 -0.17 -0.04 1.64 1.23 1owtA12 LEU 171 HD13 0.03 0.03 -0.14 -0.04 0.93 0.81 1owtA12 LEU 171 HD23 -0.41 0.01 -0.41 -0.04 0.89 0.03 1owtA12 LEU 172 H 0.10 0.16 0.11 -0.55 8.37 8.20 1owtA12 LEU 172 HA 0.08 0.11 0.34 -0.75 4.35 4.14 1owtA12 LEU 172 HB2 0.04 -0.15 -0.34 -0.04 1.64 1.14 1owtA12 LEU 172 HB3 0.07 0.06 0.16 -0.04 1.64 1.88 1owtA12 LEU 172 HG 0.04 0.11 -0.00 -0.04 1.64 1.74 1owtA12 LEU 172 HD13 0.04 -0.02 -0.00 -0.04 0.93 0.91 1owtA12 LEU 172 HD23 0.01 0.00 -0.13 -0.04 0.89 0.73 1owtA12 PRO 173 HA -0.05 0.10 0.59 -0.51 4.44 4.58 1owtA12 PRO 173 HB2 -0.08 0.09 -0.02 -0.04 2.28 2.23 1owtA12 PRO 173 HB3 -0.12 0.02 0.07 -0.04 2.02 1.95 1owtA12 PRO 173 HG2 0.05 0.04 0.06 -0.04 2.03 2.14 1owtA12 PRO 173 HG3 0.11 0.04 0.04 -0.04 2.03 2.18 1owtA12 PRO 173 HD2 0.11 0.05 0.17 -0.04 3.68 3.97 1owtA12 PRO 173 HD3 0.23 0.05 -0.02 -0.04 3.65 3.86 1owtA12 CYS 174 H -0.10 0.49 0.26 -0.55 8.50 8.61 1owtA12 CYS 174 HA -0.00 0.19 0.85 -0.75 4.58 4.86 1owtA12 CYS 174 HB2 0.01 -0.04 0.00 -0.04 2.97 2.91 1owtA12 CYS 174 HB3 0.04 0.08 -0.15 -0.04 2.97 2.90 1owtA12 GLY 175 H -0.15 0.26 0.24 -0.55 8.43 8.24 1owtA12 GLY 175 HA2 -0.06 0.24 0.72 -0.51 4.01 4.40 1owtA12 GLY 175 HA3 -0.09 -0.02 0.29 -0.51 4.01 3.67 1owtA12 ILE 176 H -0.07 0.16 0.12 -0.55 8.25 7.91 1owtA12 ILE 176 HA -0.07 0.13 0.42 -0.75 4.18 3.91 1owtA12 ILE 176 HB -0.05 -0.03 0.08 -0.04 1.89 1.85 1owtA12 ILE 176 HG12 -0.04 0.06 0.07 -0.04 1.49 1.55 1owtA12 ILE 176 HG13 -0.05 -0.08 0.18 -0.04 1.21 1.22 1owtA12 ILE 176 HG23 -0.02 0.02 0.03 -0.04 0.93 0.91 1owtA12 ILE 176 HD13 -0.03 0.02 0.04 -0.04 0.88 0.86 1owtA12 ASP 177 H -0.11 0.07 -0.14 -0.55 8.40 7.67 1owtA12 ASP 177 HA -0.14 0.28 0.81 -0.75 4.63 4.82 1owtA12 ASP 177 HB2 -0.02 0.04 -0.05 -0.04 2.71 2.65 1owtA12 ASP 177 HB3 -0.04 -0.02 0.14 -0.04 2.70 2.74 1owtA12 LYS 178 H -0.37 0.35 -0.44 -0.55 8.42 7.41 1owtA12 LYS 178 HA -0.15 0.45 0.86 -0.75 4.32 4.72 1owtA12 LYS 178 HB2 -0.12 -0.15 -0.05 -0.04 1.87 1.52 1owtA12 LYS 178 HB3 -0.07 0.15 -0.16 -0.04 1.79 1.66 1owtA12 LYS 178 HG2 -0.13 -0.28 -0.53 -0.04 1.46 0.48 1owtA12 LYS 178 HG3 -0.10 0.05 -0.14 -0.04 1.46 1.23 1owtA12 LYS 178 HD2 -0.19 0.13 -0.40 -0.04 1.69 1.18 1owtA12 LYS 178 HD3 -0.18 0.02 -0.32 -0.04 1.68 1.17 1owtA12 LYS 178 HE2 -0.21 -0.04 0.02 -0.04 2.99 2.72 1owtA12 LYS 178 HE3 -0.13 -0.07 -0.07 -0.04 2.99 2.68 1owtA12 PHE 179 H 0.29 0.51 0.18 -0.55 8.34 8.76 1owtA12 PHE 179 HA 0.18 0.12 0.89 -0.75 4.62 5.06 1owtA12 PHE 179 HB2 0.72 -0.02 -0.09 -0.04 3.15 3.72 1owtA12 PHE 179 HB3 0.21 0.23 0.03 -0.04 3.06 3.48 1owtA12 PHE 179 HD2 0.10 0.02 -0.33 -0.04 7.28 7.03 1owtA12 PHE 179 HE2 0.17 -0.05 -0.11 -0.04 7.38 7.35 1owtA12 PHE 179 HZ 0.25 0.01 -0.05 -0.04 7.32 7.50 1owtA12 ARG 180 H 0.32 0.33 0.29 -0.55 8.46 8.84 1owtA12 ARG 180 HA 0.19 0.24 0.92 -0.75 4.34 4.94 1owtA12 ARG 180 HB2 0.07 -0.03 -0.01 -0.04 1.90 1.89 1owtA12 ARG 180 HB3 0.02 0.08 -0.14 -0.04 1.80 1.73 1owtA12 ARG 180 HG2 0.15 0.35 -0.00 -0.04 1.67 2.13 1owtA12 ARG 180 HG3 0.17 -0.14 -0.50 -0.04 1.67 1.16 1owtA12 ARG 180 HD2 0.05 -0.17 -0.06 -0.04 3.22 3.00 1owtA12 ARG 180 HD3 0.06 -0.01 -0.17 -0.04 3.22 3.06 1owtA12 GLY 181 H 0.03 0.48 0.24 -0.55 8.43 8.64 1owtA12 GLY 181 HA2 -0.25 0.14 1.18 -0.51 4.01 4.56 1owtA12 GLY 181 HA3 -0.14 -0.08 0.22 -0.51 4.01 3.50 1owtA12 VAL 182 H -0.26 0.72 0.35 -0.55 8.24 8.50 1owtA12 VAL 182 HA -0.13 0.33 0.98 -0.75 4.13 4.55 1owtA12 VAL 182 HB 0.26 0.02 0.11 -0.04 2.12 2.47 1owtA12 VAL 182 HG13 -0.01 0.06 0.05 -0.04 0.97 1.02 1owtA12 VAL 182 HG23 -0.58 0.02 -0.31 -0.04 0.95 0.03 1owtA12 GLU 183 H 0.01 0.56 0.08 -0.55 8.60 8.70 1owtA12 GLU 183 HA -0.31 0.38 0.90 -0.75 4.29 4.50 1owtA12 GLU 183 HB2 0.44 0.06 -0.02 -0.04 2.09 2.53 1owtA12 GLU 183 HB3 -0.51 0.01 -0.05 -0.04 1.99 1.40 1owtA12 GLU 183 HG2 -0.30 -0.10 -0.38 -0.04 2.34 1.53 1owtA12 GLU 183 HG3 0.02 -0.13 -0.07 -0.04 2.34 2.12 1owtA12 PHE 184 H -0.46 0.48 0.06 -0.55 8.34 7.87 1owtA12 PHE 184 HA 0.16 0.49 1.19 -0.75 4.62 5.70 1owtA12 PHE 184 HB2 0.09 -0.02 -0.21 -0.04 3.15 2.97 1owtA12 PHE 184 HB3 0.09 -0.07 -0.06 -0.04 3.06 2.97 1owtA12 PHE 184 HD2 -0.00 -0.10 -0.19 -0.04 7.28 6.95 1owtA12 PHE 184 HE2 -0.06 0.02 0.00 -0.04 7.38 7.30 1owtA12 PHE 184 HZ -0.05 0.00 0.01 -0.04 7.32 7.24 1owtA12 VAL 185 H 0.21 0.44 0.11 -0.55 8.24 8.45 1owtA12 VAL 185 HA 0.19 0.47 0.79 -0.75 4.13 4.83 1owtA12 VAL 185 HB 0.04 -0.13 0.13 -0.04 2.12 2.13 1owtA12 VAL 185 HG13 -0.02 0.00 -0.39 -0.04 0.97 0.52 1owtA12 VAL 185 HG23 -0.30 0.09 -0.03 -0.04 0.95 0.66 1owtA12 CYS 186 H 0.13 0.82 0.22 -0.55 8.50 9.13 1owtA12 CYS 186 HA 0.14 0.33 1.06 -0.75 4.58 5.36 1owtA12 CYS 186 HB2 0.11 -0.03 -0.41 -0.04 2.97 2.61 1owtA12 CYS 186 HB3 0.19 -0.11 -0.50 -0.04 2.97 2.51 1owtA12 CYS 187 H 0.06 0.36 0.25 -0.55 8.50 8.62 1owtA12 CYS 187 HA 0.02 0.17 0.87 -0.75 4.58 4.89 1owtA12 CYS 187 HB2 -0.02 -0.03 0.09 -0.04 2.97 2.97 1owtA12 CYS 187 HB3 -0.01 0.16 -0.03 -0.04 2.97 3.05 1owtA12 PRO 188 HA 0.02 0.42 0.69 -0.51 4.44 5.06 1owtA12 PRO 188 HB2 0.01 -0.01 0.05 -0.04 2.28 2.29 1owtA12 PRO 188 HB3 0.01 0.01 0.16 -0.04 2.02 2.17 1owtA12 PRO 188 HG2 0.00 -0.04 0.18 -0.04 2.03 2.13 1owtA12 PRO 188 HG3 0.01 0.04 0.15 -0.04 2.03 2.19 1owtA12 PRO 188 HD2 0.00 0.04 0.27 -0.04 3.68 3.95 1owtA12 PRO 188 HD3 0.01 0.18 0.32 -0.04 3.65 4.12 1owtA12 LEU 189 H 0.02 0.79 0.08 -0.55 8.37 8.72 1owtA12 LEU 189 HA 0.01 0.19 0.66 -0.75 4.35 4.46 1owtA12 LEU 189 HB2 0.02 0.02 -0.23 -0.04 1.64 1.41 1owtA12 LEU 189 HB3 0.02 0.04 -0.15 -0.04 1.64 1.51 1owtA12 LEU 189 HG 0.02 -0.01 0.00 -0.04 1.64 1.61 1owtA12 LEU 189 HD13 0.02 -0.00 -0.03 -0.04 0.93 0.88 1owtA12 LEU 189 HD23 0.02 -0.00 -0.06 -0.04 0.89 0.81