============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. TYR 10 0.840 -11.323 -2.799 -5.792 -99.200 -91.000 TYR 20 0.840 5.502 0.755 -2.964 -99.200 -91.000 HIS 59 0.900 9.218 5.593 12.254 -99.200 -91.000 PHE 63 1.000 7.665 -0.102 8.540 -99.200 -91.000 PHE 81 1.000 -0.569 -7.810 6.305 -99.200 -91.000 HIS 87 0.900 -6.116 -4.456 15.991 -99.200 -91.000 PHE 89 1.000 -6.759 2.728 7.536 -99.200 -91.000 TRP 96 1.040 -3.727 11.542 2.020 -99.200 -91.000 TRP6 96 1.020 -4.718 9.908 0.638 -99.200 -91.000 PHE 105 1.000 3.389 -4.910 8.547 -99.200 -91.000 PHE 108 1.000 10.807 -4.774 6.227 -99.200 -91.000 HIS 112 0.900 10.506 -12.165 6.188 -99.200 -91.000 PHE 121 1.000 1.384 -18.831 1.806 -99.200 -91.000 TRP 140 1.040 -10.567 10.645 4.143 -99.200 -91.000 TRP6 140 1.020 -8.326 10.226 3.543 -99.200 -91.000 TRP 147 1.040 -4.160 6.017 -6.029 -99.200 -91.000 TRP6 147 1.020 -2.616 5.051 -4.529 -99.200 -91.000 PHE 150 1.000 0.244 9.288 -1.851 -99.200 -91.000 PHE 153 1.000 -0.807 16.073 3.907 -99.200 -91.000 PHE 154 1.000 1.928 11.431 2.662 -99.200 -91.000 HIS 155 0.900 7.053 13.975 -3.893 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rocA12 GLY 147 HA2 0.01 -0.02 0.17 -0.51 4.01 3.65 2rocA12 GLY 147 HA3 0.01 0.00 0.19 -0.51 4.01 3.71 2rocA12 PRO 148 HA 0.01 0.07 0.49 -0.51 4.44 4.50 2rocA12 PRO 148 HB2 0.02 -0.08 0.15 -0.04 2.28 2.32 2rocA12 PRO 148 HB3 0.01 0.08 0.12 -0.04 2.02 2.19 2rocA12 PRO 148 HG2 0.02 -0.03 0.11 -0.04 2.03 2.10 2rocA12 PRO 148 HG3 0.01 0.08 0.08 -0.04 2.03 2.16 2rocA12 PRO 148 HD2 0.02 0.19 0.13 -0.04 3.68 3.97 2rocA12 PRO 148 HD3 0.01 0.11 0.13 -0.04 3.65 3.87 2rocA12 LEU 149 H 0.02 0.36 0.34 -0.55 8.37 8.54 2rocA12 LEU 149 HA 0.03 0.12 0.36 -0.75 4.35 4.11 2rocA12 LEU 149 HB2 0.02 -0.02 0.15 -0.04 1.64 1.75 2rocA12 LEU 149 HB3 0.02 0.09 0.17 -0.04 1.64 1.88 2rocA12 LEU 149 HG 0.01 -0.03 -0.07 -0.04 1.64 1.51 2rocA12 LEU 149 HD13 0.01 0.00 -0.00 -0.04 0.93 0.90 2rocA12 LEU 149 HD23 0.01 0.01 0.13 -0.04 0.89 1.00 2rocA12 GLY 150 H 0.02 0.01 -0.49 -0.55 8.43 7.42 2rocA12 GLY 150 HA2 0.01 0.13 0.55 -0.51 4.01 4.20 2rocA12 GLY 150 HA3 0.01 0.00 0.27 -0.51 4.01 3.78 2rocA12 SER 151 H 0.02 0.35 -0.26 -0.55 8.46 8.03 2rocA12 SER 151 HA 0.02 0.18 0.83 -0.75 4.49 4.76 2rocA12 SER 151 HB2 0.01 -0.02 -0.11 -0.04 3.95 3.79 2rocA12 SER 151 HB3 0.02 0.03 0.03 -0.04 3.93 3.97 2rocA12 GLU 152 H 0.03 0.43 0.17 -0.55 8.60 8.69 2rocA12 GLU 152 HA 0.06 0.11 0.76 -0.75 4.29 4.46 2rocA12 GLU 152 HB2 0.04 0.06 -0.14 -0.04 2.09 2.00 2rocA12 GLU 152 HB3 0.06 -0.03 -0.18 -0.04 1.99 1.79 2rocA12 GLU 152 HG2 0.05 -0.02 -0.04 -0.04 2.34 2.30 2rocA12 GLU 152 HG3 0.03 -0.01 -0.08 -0.04 2.34 2.24 2rocA12 ASP 153 H 0.10 0.18 0.10 -0.55 8.40 8.24 2rocA12 ASP 153 HA 0.06 0.18 0.65 -0.75 4.63 4.77 2rocA12 ASP 153 HB2 0.05 0.17 0.09 -0.04 2.71 2.98 2rocA12 ASP 153 HB3 0.17 -0.05 0.21 -0.04 2.70 3.00 2rocA12 ASP 154 H 0.07 0.38 0.22 -0.55 8.40 8.52 2rocA12 ASP 154 HA 0.08 0.13 0.39 -0.75 4.63 4.47 2rocA12 ASP 154 HB2 0.07 0.00 0.16 -0.04 2.71 2.89 2rocA12 ASP 154 HB3 0.08 0.00 0.04 -0.04 2.70 2.78 2rocA12 LEU 155 H 0.11 0.14 -0.19 -0.55 8.37 7.88 2rocA12 LEU 155 HA 0.20 0.06 0.42 -0.75 4.35 4.27 2rocA12 LEU 155 HB2 0.08 0.05 0.03 -0.04 1.64 1.76 2rocA12 LEU 155 HB3 0.11 0.02 -0.01 -0.04 1.64 1.72 2rocA12 LEU 155 HG 0.02 0.03 -0.20 -0.04 1.64 1.45 2rocA12 LEU 155 HD13 0.09 0.01 -0.19 -0.04 0.93 0.80 2rocA12 LEU 155 HD23 0.03 -0.01 -0.00 -0.04 0.89 0.87 2rocA12 TYR 156 H 0.23 0.07 -0.28 -0.55 8.29 7.76 2rocA12 TYR 156 HA 0.10 0.05 0.40 -0.75 4.56 4.36 2rocA12 TYR 156 HB2 0.05 -0.04 0.10 -0.04 3.06 3.13 2rocA12 TYR 156 HB3 0.05 0.14 0.12 -0.04 2.98 3.25 2rocA12 TYR 156 HD2 0.05 -0.01 -0.00 -0.04 7.15 7.15 2rocA12 TYR 156 HE2 0.04 0.01 -0.03 -0.04 6.85 6.83 2rocA12 ARG 157 H 0.14 0.55 -0.14 -0.55 8.46 8.46 2rocA12 ARG 157 HA -0.08 0.03 0.38 -0.75 4.34 3.92 2rocA12 ARG 157 HB2 0.06 0.01 0.18 -0.04 1.90 2.11 2rocA12 ARG 157 HB3 0.01 0.06 -0.01 -0.04 1.80 1.83 2rocA12 ARG 157 HG2 0.07 -0.01 -0.06 -0.04 1.67 1.62 2rocA12 ARG 157 HG3 0.04 0.05 -0.09 -0.04 1.67 1.63 2rocA12 ARG 157 HD2 -0.01 0.03 0.01 -0.04 3.22 3.21 2rocA12 ARG 157 HD3 -0.03 -0.05 -0.01 -0.04 3.22 3.08 2rocA12 GLN 158 H 0.12 0.66 -0.07 -0.55 8.47 8.63 2rocA12 GLN 158 HA -0.03 0.04 0.47 -0.75 4.36 4.09 2rocA12 GLN 158 HB2 0.31 0.05 0.19 -0.04 2.15 2.66 2rocA12 GLN 158 HB3 -0.01 -0.12 -0.03 -0.04 2.02 1.82 2rocA12 GLN 158 HG2 0.01 0.19 0.07 -0.04 2.40 2.63 2rocA12 GLN 158 HG3 0.10 0.11 0.09 -0.04 2.39 2.65 2rocA12 GLN 158 HE21 -0.08 -0.01 -0.45 -0.04 6.97 6.39 2rocA12 GLN 158 HE22 -0.01 -0.24 -0.17 -0.04 7.69 7.24 2rocA12 SER 159 H 0.36 0.73 -0.04 -0.55 8.46 8.96 2rocA12 SER 159 HA 0.77 -0.06 0.34 -0.75 4.49 4.78 2rocA12 SER 159 HB2 0.36 -0.02 -0.02 -0.04 3.95 4.24 2rocA12 SER 159 HB3 0.44 -0.04 0.08 -0.04 3.93 4.37 2rocA12 LEU 160 H -0.01 0.64 -0.17 -0.55 8.37 8.28 2rocA12 LEU 160 HA -0.02 -0.02 0.36 -0.75 4.35 3.91 2rocA12 LEU 160 HB2 -0.20 0.17 0.19 -0.04 1.64 1.77 2rocA12 LEU 160 HB3 -0.15 -0.04 -0.01 -0.04 1.64 1.40 2rocA12 LEU 160 HG -0.67 0.02 0.06 -0.04 1.64 1.01 2rocA12 LEU 160 HD13 -0.81 -0.01 -0.08 -0.04 0.93 -0.02 2rocA12 LEU 160 HD23 -0.14 -0.02 0.03 -0.04 0.89 0.71 2rocA12 GLU 161 H -0.06 0.53 -0.09 -0.55 8.60 8.43 2rocA12 GLU 161 HA -0.05 0.02 0.37 -0.75 4.29 3.87 2rocA12 GLU 161 HB2 -0.06 0.19 0.14 -0.04 2.09 2.32 2rocA12 GLU 161 HB3 -0.09 -0.04 0.02 -0.04 1.99 1.85 2rocA12 GLU 161 HG2 -0.05 0.05 -0.08 -0.04 2.34 2.23 2rocA12 GLU 161 HG3 -0.05 -0.07 -0.05 -0.04 2.34 2.13 2rocA12 ILE 162 H -0.15 0.78 -0.05 -0.55 8.25 8.28 2rocA12 ILE 162 HA -0.21 0.00 0.46 -0.75 4.18 3.68 2rocA12 ILE 162 HB -0.71 0.09 0.09 -0.04 1.89 1.32 2rocA12 ILE 162 HG12 -0.46 -0.06 0.06 -0.04 1.49 1.00 2rocA12 ILE 162 HG13 -0.39 0.10 0.09 -0.04 1.21 0.97 2rocA12 ILE 162 HG23 -0.94 -0.02 -0.15 -0.04 0.93 -0.22 2rocA12 ILE 162 HD13 -1.24 -0.05 -0.10 -0.04 0.88 -0.55 2rocA12 ILE 163 H 0.00 0.74 -0.00 -0.55 8.25 8.44 2rocA12 ILE 163 HA 0.15 0.01 0.43 -0.75 4.18 4.01 2rocA12 ILE 163 HB 0.14 0.13 0.12 -0.04 1.89 2.25 2rocA12 ILE 163 HG12 0.33 -0.04 -0.01 -0.04 1.49 1.73 2rocA12 ILE 163 HG13 0.39 0.00 0.08 -0.04 1.21 1.63 2rocA12 ILE 163 HG23 0.18 -0.01 -0.13 -0.04 0.93 0.92 2rocA12 ILE 163 HD13 0.29 -0.02 -0.07 -0.04 0.88 1.05 2rocA12 SER 164 H 0.03 0.61 -0.07 -0.55 8.46 8.48 2rocA12 SER 164 HA 0.03 -0.02 0.36 -0.75 4.49 4.10 2rocA12 SER 164 HB2 -0.00 0.13 0.12 -0.04 3.95 4.15 2rocA12 SER 164 HB3 -0.01 0.03 0.09 -0.04 3.93 3.99 2rocA12 ARG 165 H -0.01 0.53 -0.26 -0.55 8.46 8.17 2rocA12 ARG 165 HA -0.00 -0.01 0.39 -0.75 4.34 3.96 2rocA12 ARG 165 HB2 -0.03 0.38 0.24 -0.04 1.90 2.44 2rocA12 ARG 165 HB3 -0.01 0.02 0.09 -0.04 1.80 1.87 2rocA12 ARG 165 HG2 -0.00 -0.04 -0.01 -0.04 1.67 1.57 2rocA12 ARG 165 HG3 -0.02 -0.03 0.05 -0.04 1.67 1.63 2rocA12 ARG 165 HD2 -0.05 -0.01 -0.02 -0.04 3.22 3.10 2rocA12 ARG 165 HD3 -0.03 0.05 -0.04 -0.04 3.22 3.16 2rocA12 TYR 166 H 0.12 0.55 -0.16 -0.55 8.29 8.25 2rocA12 TYR 166 HA -0.01 -0.00 0.38 -0.75 4.56 4.17 2rocA12 TYR 166 HB2 -0.02 0.03 0.14 -0.04 3.06 3.16 2rocA12 TYR 166 HB3 0.02 0.11 0.19 -0.04 2.98 3.25 2rocA12 TYR 166 HD2 0.04 0.00 -0.04 -0.04 7.15 7.12 2rocA12 TYR 166 HE2 0.06 0.00 -0.10 -0.04 6.85 6.77 2rocA12 LEU 167 H 0.07 0.73 -0.12 -0.55 8.37 8.51 2rocA12 LEU 167 HA -0.18 0.01 0.38 -0.75 4.35 3.81 2rocA12 LEU 167 HB2 0.01 0.11 0.16 -0.04 1.64 1.88 2rocA12 LEU 167 HB3 -0.03 -0.05 -0.03 -0.04 1.64 1.49 2rocA12 LEU 167 HG 0.07 -0.01 -0.06 -0.04 1.64 1.60 2rocA12 LEU 167 HD13 -0.00 -0.02 -0.12 -0.04 0.93 0.75 2rocA12 LEU 167 HD23 0.08 -0.01 -0.07 -0.04 0.89 0.85 2rocA12 ARG 168 H -0.02 0.64 -0.17 -0.55 8.46 8.36 2rocA12 ARG 168 HA -0.04 -0.02 0.39 -0.75 4.34 3.92 2rocA12 ARG 168 HB2 -0.02 0.14 0.21 -0.04 1.90 2.19 2rocA12 ARG 168 HB3 -0.02 -0.06 0.02 -0.04 1.80 1.70 2rocA12 ARG 168 HG2 -0.02 -0.08 0.01 -0.04 1.67 1.54 2rocA12 ARG 168 HG3 -0.02 0.32 0.08 -0.04 1.67 2.02 2rocA12 ARG 168 HD2 -0.02 -0.00 -0.03 -0.04 3.22 3.13 2rocA12 ARG 168 HD3 -0.02 -0.05 -0.04 -0.04 3.22 3.08 2rocA12 GLU 169 H -0.04 0.63 -0.05 -0.55 8.60 8.59 2rocA12 GLU 169 HA -0.03 -0.05 0.46 -0.75 4.29 3.93 2rocA12 GLU 169 HB2 -0.01 0.47 0.04 -0.04 2.09 2.55 2rocA12 GLU 169 HB3 -0.00 -0.08 0.06 -0.04 1.99 1.93 2rocA12 GLU 169 HG2 0.04 0.04 0.04 -0.04 2.34 2.41 2rocA12 GLU 169 HG3 -0.08 0.11 0.10 -0.04 2.34 2.44 2rocA12 GLN 170 H -0.18 0.58 -0.16 -0.55 8.47 8.16 2rocA12 GLN 170 HA -0.10 0.04 0.38 -0.75 4.36 3.92 2rocA12 GLN 170 HB2 -0.39 0.10 0.14 -0.04 2.15 1.96 2rocA12 GLN 170 HB3 -0.20 0.01 -0.05 -0.04 2.02 1.73 2rocA12 GLN 170 HG2 -0.40 -0.02 -0.02 -0.04 2.40 1.92 2rocA12 GLN 170 HG3 -1.12 -0.07 -0.05 -0.04 2.39 1.11 2rocA12 GLN 170 HE21 0.10 -0.04 -0.03 -0.04 6.97 6.96 2rocA12 GLN 170 HE22 0.04 -0.01 -0.04 -0.04 7.69 7.63 2rocA12 ALA 171 H -0.09 0.50 -0.22 -0.55 8.40 8.04 2rocA12 ALA 171 HA -0.03 0.04 0.45 -0.75 4.34 4.04 2rocA12 ALA 171 HB3 -0.04 -0.02 -0.03 -0.04 1.41 1.28 2rocA12 THR 172 H -0.04 0.55 -0.04 -0.55 8.28 8.21 2rocA12 THR 172 HA -0.02 0.07 0.50 -0.75 4.39 4.18 2rocA12 THR 172 HB -0.02 -0.06 0.06 -0.04 4.32 4.26 2rocA12 THR 172 HG23 -0.02 -0.00 0.06 -0.04 1.22 1.21 2rocA12 GLY 173 H -0.03 0.37 -0.40 -0.55 8.43 7.83 2rocA12 GLY 173 HA2 -0.01 0.06 0.21 -0.51 4.01 3.76 2rocA12 GLY 173 HA3 -0.01 0.14 0.71 -0.51 4.01 4.34 2rocA12 SER 174 H -0.02 0.09 -0.18 -0.55 8.46 7.81 2rocA12 SER 174 HA -0.00 0.03 0.51 -0.75 4.49 4.28 2rocA12 SER 174 HB2 -0.01 0.03 0.03 -0.04 3.95 3.96 2rocA12 SER 174 HB3 -0.01 -0.00 0.15 -0.04 3.93 4.03 2rocA12 LYS 175 H 0.00 0.30 0.23 -0.55 8.42 8.40 2rocA12 LYS 175 HA 0.02 0.11 0.33 -0.75 4.32 4.03 2rocA12 LYS 175 HB2 0.01 0.12 0.11 -0.04 1.87 2.07 2rocA12 LYS 175 HB3 0.01 -0.03 -0.03 -0.04 1.79 1.70 2rocA12 LYS 175 HG2 0.02 -0.01 0.01 -0.04 1.46 1.45 2rocA12 LYS 175 HG3 0.03 -0.06 0.08 -0.04 1.46 1.47 2rocA12 LYS 175 HD2 0.03 0.02 -0.08 -0.04 1.69 1.62 2rocA12 LYS 175 HD3 0.02 0.07 -0.05 -0.04 1.68 1.67 2rocA12 LYS 175 HE2 0.03 -0.00 -0.02 -0.04 2.99 2.96 2rocA12 LYS 175 HE3 0.06 -0.05 -0.02 -0.04 2.99 2.93 2rocA12 ASP 176 H 0.01 0.03 -0.43 -0.55 8.40 7.46 2rocA12 ASP 176 HA 0.01 0.08 0.51 -0.75 4.63 4.47 2rocA12 ASP 176 HB2 0.00 0.03 -0.02 -0.04 2.71 2.68 2rocA12 ASP 176 HB3 0.00 0.00 0.03 -0.04 2.70 2.69 2rocA12 SER 177 H 0.02 0.29 0.19 -0.55 8.46 8.41 2rocA12 SER 177 HA 0.02 0.04 0.39 -0.75 4.49 4.18 2rocA12 SER 177 HB2 0.01 -0.05 0.07 -0.04 3.95 3.94 2rocA12 SER 177 HB3 0.02 -0.01 -0.04 -0.04 3.93 3.85 2rocA12 LYS 178 H -0.00 0.11 0.15 -0.55 8.42 8.12 2rocA12 LYS 178 HA -0.01 0.16 0.57 -0.75 4.32 4.29 2rocA12 LYS 178 HB2 -0.01 -0.06 0.03 -0.04 1.87 1.79 2rocA12 LYS 178 HB3 -0.01 0.02 0.04 -0.04 1.79 1.80 2rocA12 LYS 178 HG2 -0.01 0.05 0.08 -0.04 1.46 1.54 2rocA12 LYS 178 HG3 -0.01 -0.02 0.01 -0.04 1.46 1.40 2rocA12 LYS 178 HD2 -0.01 -0.03 -0.02 -0.04 1.69 1.59 2rocA12 LYS 178 HD3 -0.01 0.05 -0.24 -0.04 1.68 1.44 2rocA12 LYS 178 HE2 -0.01 -0.05 -0.01 -0.04 2.99 2.88 2rocA12 LYS 178 HE3 -0.01 -0.04 -0.04 -0.04 2.99 2.86 2rocA12 PRO 179 HA -0.02 0.02 0.37 -0.51 4.44 4.29 2rocA12 PRO 179 HB2 -0.02 -0.04 0.16 -0.04 2.28 2.34 2rocA12 PRO 179 HB3 -0.02 0.04 0.09 -0.04 2.02 2.08 2rocA12 PRO 179 HG2 -0.01 0.05 0.10 -0.04 2.03 2.13 2rocA12 PRO 179 HG3 -0.01 0.08 0.10 -0.04 2.03 2.16 2rocA12 PRO 179 HD2 -0.01 0.09 0.19 -0.04 3.68 3.90 2rocA12 PRO 179 HD3 -0.01 0.25 0.23 -0.04 3.65 4.08 2rocA12 LEU 180 H -0.04 0.17 0.14 -0.55 8.37 8.09 2rocA12 LEU 180 HA -0.05 0.17 0.41 -0.75 4.35 4.12 2rocA12 LEU 180 HB2 -0.08 -0.07 0.03 -0.04 1.64 1.48 2rocA12 LEU 180 HB3 -0.10 -0.12 0.23 -0.04 1.64 1.60 2rocA12 LEU 180 HG -0.07 0.15 -0.02 -0.04 1.64 1.66 2rocA12 LEU 180 HD13 -0.07 0.01 -0.21 -0.04 0.93 0.62 2rocA12 LEU 180 HD23 -0.17 -0.00 0.01 -0.04 0.89 0.68 2rocA12 GLY 181 H -0.03 0.50 -0.84 -0.55 8.43 7.51 2rocA12 GLY 181 HA2 -0.02 0.02 0.25 -0.51 4.01 3.74 2rocA12 GLY 181 HA3 -0.02 0.11 0.20 -0.51 4.01 3.79 2rocA12 GLU 182 H -0.03 0.09 -0.46 -0.55 8.60 7.66 2rocA12 GLU 182 HA -0.02 0.16 0.52 -0.75 4.29 4.20 2rocA12 GLU 182 HB2 -0.03 0.01 -0.10 -0.04 2.09 1.93 2rocA12 GLU 182 HB3 -0.02 0.04 0.05 -0.04 1.99 2.02 2rocA12 GLU 182 HG2 -0.02 0.04 -0.02 -0.04 2.34 2.30 2rocA12 GLU 182 HG3 -0.02 -0.04 -0.05 -0.04 2.34 2.18 2rocA12 ALA 183 H -0.05 0.20 -0.28 -0.55 8.40 7.72 2rocA12 ALA 183 HA -0.05 0.17 0.72 -0.75 4.34 4.43 2rocA12 ALA 183 HB3 -0.12 -0.02 0.09 -0.04 1.41 1.32 2rocA12 GLY 184 H -0.05 0.69 0.21 -0.55 8.43 8.73 2rocA12 GLY 184 HA2 -0.01 0.15 0.28 -0.51 4.01 3.92 2rocA12 GLY 184 HA3 -0.01 0.05 0.50 -0.51 4.01 4.04 2rocA12 ALA 185 H -0.00 0.25 0.14 -0.55 8.40 8.24 2rocA12 ALA 185 HA -0.02 0.12 0.40 -0.75 4.34 4.08 2rocA12 ALA 185 HB3 -0.00 0.04 0.11 -0.04 1.41 1.52 2rocA12 ALA 186 H 0.01 0.12 -0.15 -0.55 8.40 7.83 2rocA12 ALA 186 HA 0.01 0.13 0.39 -0.75 4.34 4.12 2rocA12 ALA 186 HB3 0.07 0.04 -0.02 -0.04 1.41 1.46 2rocA12 GLY 187 H -0.05 0.26 -0.67 -0.55 8.43 7.42 2rocA12 GLY 187 HA2 -0.26 0.01 0.31 -0.51 4.01 3.56 2rocA12 GLY 187 HA3 -0.16 0.15 0.29 -0.51 4.01 3.77 2rocA12 ARG 188 H -0.05 0.34 -0.30 -0.55 8.46 7.89 2rocA12 ARG 188 HA -0.05 0.07 0.40 -0.75 4.34 4.01 2rocA12 ARG 188 HB2 -0.03 -0.02 0.11 -0.04 1.90 1.92 2rocA12 ARG 188 HB3 -0.03 0.05 0.11 -0.04 1.80 1.89 2rocA12 ARG 188 HG2 -0.02 0.01 -0.11 -0.04 1.67 1.50 2rocA12 ARG 188 HG3 -0.02 -0.01 0.01 -0.04 1.67 1.60 2rocA12 ARG 188 HD2 -0.02 -0.01 0.02 -0.04 3.22 3.16 2rocA12 ARG 188 HD3 -0.02 0.03 -0.02 -0.04 3.22 3.16 2rocA12 ARG 189 H -0.02 0.20 -0.10 -0.55 8.46 7.99 2rocA12 ARG 189 HA -0.02 0.06 0.43 -0.75 4.34 4.06 2rocA12 ARG 189 HB2 -0.03 0.01 0.11 -0.04 1.90 1.95 2rocA12 ARG 189 HB3 -0.01 0.06 0.08 -0.04 1.80 1.89 2rocA12 ARG 189 HG2 -0.04 0.00 -0.06 -0.04 1.67 1.52 2rocA12 ARG 189 HG3 -0.10 -0.04 0.07 -0.04 1.67 1.56 2rocA12 ARG 189 HD2 -0.07 -0.03 0.00 -0.04 3.22 3.08 2rocA12 ARG 189 HD3 -0.04 -0.02 -0.02 -0.04 3.22 3.10 2rocA12 ALA 190 H 0.02 0.54 -0.26 -0.55 8.40 8.15 2rocA12 ALA 190 HA 0.33 0.04 0.42 -0.75 4.34 4.38 2rocA12 ALA 190 HB3 0.10 0.01 0.04 -0.04 1.41 1.52 2rocA12 LEU 191 H -0.09 0.74 0.02 -0.55 8.37 8.50 2rocA12 LEU 191 HA -0.14 0.00 0.38 -0.75 4.35 3.83 2rocA12 LEU 191 HB2 -0.13 0.02 0.16 -0.04 1.64 1.65 2rocA12 LEU 191 HB3 -0.04 0.07 0.14 -0.04 1.64 1.76 2rocA12 LEU 191 HG 0.04 -0.00 -0.13 -0.04 1.64 1.51 2rocA12 LEU 191 HD13 0.01 -0.00 0.05 -0.04 0.93 0.95 2rocA12 LEU 191 HD23 0.01 0.00 -0.04 -0.04 0.89 0.82 2rocA12 GLU 192 H 0.02 0.51 -0.23 -0.55 8.60 8.35 2rocA12 GLU 192 HA 0.05 0.05 0.41 -0.75 4.29 4.05 2rocA12 GLU 192 HB2 0.02 0.12 0.14 -0.04 2.09 2.33 2rocA12 GLU 192 HB3 0.04 0.04 0.14 -0.04 1.99 2.16 2rocA12 GLU 192 HG2 0.05 -0.00 0.07 -0.04 2.34 2.42 2rocA12 GLU 192 HG3 0.01 -0.02 0.01 -0.04 2.34 2.30 2rocA12 THR 193 H 0.12 0.56 -0.15 -0.55 8.28 8.27 2rocA12 THR 193 HA 0.13 0.03 0.42 -0.75 4.39 4.22 2rocA12 THR 193 HB 0.01 0.02 0.14 -0.04 4.32 4.45 2rocA12 THR 193 HG23 -0.18 -0.02 -0.17 -0.04 1.22 0.81 2rocA12 LEU 194 H 0.28 0.79 -0.01 -0.55 8.37 8.88 2rocA12 LEU 194 HA 0.34 -0.03 0.35 -0.75 4.35 4.26 2rocA12 LEU 194 HB2 0.19 0.04 0.07 -0.04 1.64 1.89 2rocA12 LEU 194 HB3 -0.22 0.07 0.07 -0.04 1.64 1.52 2rocA12 LEU 194 HG -0.21 -0.01 -0.06 -0.04 1.64 1.32 2rocA12 LEU 194 HD13 -0.04 -0.02 -0.02 -0.04 0.93 0.81 2rocA12 LEU 194 HD23 -0.31 -0.01 -0.10 -0.04 0.89 0.43 2rocA12 ARG 195 H -0.03 0.56 -0.33 -0.55 8.46 8.11 2rocA12 ARG 195 HA 0.17 0.02 0.47 -0.75 4.34 4.24 2rocA12 ARG 195 HB2 0.14 0.07 0.12 -0.04 1.90 2.19 2rocA12 ARG 195 HB3 0.11 0.07 0.17 -0.04 1.80 2.10 2rocA12 ARG 195 HG2 0.16 -0.01 -0.15 -0.04 1.67 1.62 2rocA12 ARG 195 HG3 0.40 -0.05 0.02 -0.04 1.67 2.01 2rocA12 ARG 195 HD2 0.16 0.02 -0.05 -0.04 3.22 3.30 2rocA12 ARG 195 HD3 0.27 -0.01 -0.02 -0.04 3.22 3.41 2rocA12 ARG 196 H 0.09 0.66 0.03 -0.55 8.46 8.68 2rocA12 ARG 196 HA 0.06 0.01 0.40 -0.75 4.34 4.07 2rocA12 ARG 196 HB2 0.08 0.19 0.21 -0.04 1.90 2.35 2rocA12 ARG 196 HB3 0.01 0.02 0.09 -0.04 1.80 1.88 2rocA12 ARG 196 HG2 0.01 -0.01 -0.01 -0.04 1.67 1.62 2rocA12 ARG 196 HG3 0.04 -0.03 0.08 -0.04 1.67 1.73 2rocA12 ARG 196 HD2 0.06 -0.01 0.02 -0.04 3.22 3.25 2rocA12 ARG 196 HD3 0.12 0.02 0.01 -0.04 3.22 3.33 2rocA12 VAL 197 H 0.09 0.68 -0.17 -0.55 8.24 8.29 2rocA12 VAL 197 HA 0.04 0.04 0.47 -0.75 4.13 3.93 2rocA12 VAL 197 HB 0.27 0.08 0.10 -0.04 2.12 2.53 2rocA12 VAL 197 HG13 0.30 -0.03 -0.13 -0.04 0.97 1.07 2rocA12 VAL 197 HG23 0.10 0.02 0.01 -0.04 0.95 1.05 2rocA12 GLY 198 H 0.14 0.56 -0.15 -0.55 8.43 8.44 2rocA12 GLY 198 HA2 0.16 -0.04 0.38 -0.51 4.01 3.99 2rocA12 GLY 198 HA3 0.19 0.12 0.37 -0.51 4.01 4.19 2rocA12 ASP 199 H 0.11 0.85 -0.01 -0.55 8.40 8.80 2rocA12 ASP 199 HA -0.01 0.02 0.42 -0.75 4.63 4.30 2rocA12 ASP 199 HB2 0.06 0.11 0.09 -0.04 2.71 2.92 2rocA12 ASP 199 HB3 0.02 -0.04 0.02 -0.04 2.70 2.66 2rocA12 GLY 200 H 0.06 0.35 -0.50 -0.55 8.43 7.80 2rocA12 GLY 200 HA2 0.03 0.01 0.48 -0.51 4.01 4.02 2rocA12 GLY 200 HA3 0.04 0.10 0.36 -0.51 4.01 4.01 2rocA12 VAL 201 H 0.12 0.67 0.06 -0.55 8.24 8.54 2rocA12 VAL 201 HA 0.27 -0.01 0.47 -0.75 4.13 4.12 2rocA12 VAL 201 HB 0.46 -0.01 -0.06 -0.04 2.12 2.46 2rocA12 VAL 201 HG13 0.17 -0.01 0.03 -0.04 0.97 1.11 2rocA12 VAL 201 HG23 0.19 0.10 0.08 -0.04 0.95 1.29 2rocA12 GLN 202 H 0.01 0.64 -0.20 -0.55 8.47 8.38 2rocA12 GLN 202 HA -0.40 -0.01 0.29 -0.75 4.36 3.49 2rocA12 GLN 202 HB2 -0.38 0.10 0.06 -0.04 2.15 1.89 2rocA12 GLN 202 HB3 -0.20 0.06 0.07 -0.04 2.02 1.91 2rocA12 GLN 202 HG2 -0.64 -0.01 -0.12 -0.04 2.40 1.59 2rocA12 GLN 202 HG3 -1.21 -0.05 -0.00 -0.04 2.39 1.09 2rocA12 GLN 202 HE21 -0.43 0.04 -0.03 -0.04 6.97 6.50 2rocA12 GLN 202 HE22 -0.09 0.01 -0.12 -0.04 7.69 7.44 2rocA12 ARG 203 H -0.00 0.47 -0.30 -0.55 8.46 8.08 2rocA12 ARG 203 HA -0.02 0.07 0.59 -0.75 4.34 4.22 2rocA12 ARG 203 HB2 0.01 0.12 0.19 -0.04 1.90 2.18 2rocA12 ARG 203 HB3 0.00 -0.07 0.04 -0.04 1.80 1.73 2rocA12 ARG 203 HG2 -0.05 -0.06 -0.04 -0.04 1.67 1.49 2rocA12 ARG 203 HG3 -0.01 0.04 0.05 -0.04 1.67 1.71 2rocA12 ARG 203 HD2 -0.01 -0.01 -0.00 -0.04 3.22 3.16 2rocA12 ARG 203 HD3 -0.00 -0.03 0.01 -0.04 3.22 3.17 2rocA12 ASN 204 H 0.06 0.62 0.03 -0.55 8.53 8.70 2rocA12 ASN 204 HA -0.03 0.05 0.52 -0.75 4.76 4.55 2rocA12 ASN 204 HB2 0.09 0.02 0.18 -0.04 2.88 3.13 2rocA12 ASN 204 HB3 -0.11 -0.06 0.04 -0.04 2.79 2.61 2rocA12 ASN 204 HD21 0.05 -0.06 -0.08 -0.04 7.03 6.91 2rocA12 ASN 204 HD22 0.01 -0.05 0.01 -0.04 7.74 7.67 2rocA12 HIS 205 H 0.25 0.73 -0.05 -0.55 8.41 8.80 2rocA12 HIS 205 HA 0.02 0.11 0.79 -0.75 4.63 4.81 2rocA12 HIS 205 HB2 0.10 0.24 0.15 -0.04 3.26 3.71 2rocA12 HIS 205 HB3 -0.13 -0.15 0.21 -0.04 3.20 3.09 2rocA12 HIS 205 HD2 -0.07 -0.04 0.03 -0.04 6.97 6.84 2rocA12 HIS 205 HE1 0.00 -0.01 -0.02 -0.04 7.75 7.68 2rocA12 GLU 206 H 0.09 0.37 -0.84 -0.55 8.60 7.67 2rocA12 GLU 206 HA 0.15 0.18 0.42 -0.75 4.29 4.29 2rocA12 GLU 206 HB2 0.04 0.35 0.15 -0.04 2.09 2.59 2rocA12 GLU 206 HB3 0.06 -0.08 0.02 -0.04 1.99 1.95 2rocA12 GLU 206 HG2 0.08 -0.09 0.01 -0.04 2.34 2.30 2rocA12 GLU 206 HG3 -0.03 0.10 0.13 -0.04 2.34 2.50 2rocA12 THR 207 H 0.06 0.20 -0.17 -0.55 8.28 7.82 2rocA12 THR 207 HA 0.07 0.09 0.36 -0.75 4.39 4.16 2rocA12 THR 207 HB 0.03 0.03 -0.02 -0.04 4.32 4.31 2rocA12 THR 207 HG23 0.03 0.02 0.04 -0.04 1.22 1.26 2rocA12 ALA 208 H 0.06 0.14 -0.33 -0.55 8.40 7.73 2rocA12 ALA 208 HA -0.01 0.09 0.49 -0.75 4.34 4.16 2rocA12 ALA 208 HB3 -0.09 0.04 0.07 -0.04 1.41 1.39 2rocA12 PHE 209 H 0.13 0.66 0.01 -0.55 8.34 8.60 2rocA12 PHE 209 HA 0.19 0.01 0.42 -0.75 4.62 4.49 2rocA12 PHE 209 HB2 0.01 0.14 0.17 -0.04 3.15 3.43 2rocA12 PHE 209 HB3 0.15 -0.01 -0.02 -0.04 3.06 3.13 2rocA12 PHE 209 HD2 0.26 0.06 -0.09 -0.04 7.28 7.47 2rocA12 PHE 209 HE2 0.18 -0.05 -0.27 -0.04 7.38 7.19 2rocA12 PHE 209 HZ 0.08 -0.04 -0.07 -0.04 7.32 7.25 2rocA12 GLN 210 H 0.32 0.80 -0.04 -0.55 8.47 9.00 2rocA12 GLN 210 HA 0.33 0.03 0.44 -0.75 4.36 4.41 2rocA12 GLN 210 HB2 0.16 0.08 0.10 -0.04 2.15 2.45 2rocA12 GLN 210 HB3 0.14 -0.04 0.01 -0.04 2.02 2.08 2rocA12 GLN 210 HG2 0.38 -0.04 0.03 -0.04 2.40 2.73 2rocA12 GLN 210 HG3 0.29 0.13 0.10 -0.04 2.39 2.87 2rocA12 GLN 210 HE21 0.11 -0.00 -0.03 -0.04 6.97 7.01 2rocA12 GLN 210 HE22 0.09 -0.03 -0.03 -0.04 7.69 7.68 2rocA12 GLY 211 H 0.12 0.33 -0.44 -0.55 8.43 7.90 2rocA12 GLY 211 HA2 0.05 0.02 0.48 -0.51 4.01 4.04 2rocA12 GLY 211 HA3 0.04 0.08 0.31 -0.51 4.01 3.93 2rocA12 MET 212 H 0.10 0.62 -0.15 -0.55 8.47 8.49 2rocA12 MET 212 HA 0.00 0.01 0.41 -0.75 4.52 4.18 2rocA12 MET 212 HB2 0.08 0.13 0.23 -0.04 2.15 2.55 2rocA12 MET 212 HB3 0.41 0.01 -0.01 -0.04 2.03 2.40 2rocA12 MET 212 HG2 -0.82 -0.04 -0.02 -0.04 2.63 1.71 2rocA12 MET 212 HG3 -0.25 -0.02 0.02 -0.04 2.56 2.26 2rocA12 MET 212 HE3 -0.38 0.01 -0.18 -0.04 2.10 1.51 2rocA12 LEU 213 H 0.22 0.60 -0.13 -0.55 8.37 8.52 2rocA12 LEU 213 HA 0.03 0.08 0.34 -0.75 4.35 4.05 2rocA12 LEU 213 HB2 -0.02 0.12 0.14 -0.04 1.64 1.84 2rocA12 LEU 213 HB3 -0.29 0.01 -0.09 -0.04 1.64 1.22 2rocA12 LEU 213 HG -0.46 -0.01 0.00 -0.04 1.64 1.12 2rocA12 LEU 213 HD13 -0.03 -0.01 -0.10 -0.04 0.93 0.75 2rocA12 LEU 213 HD23 -1.05 0.01 -0.07 -0.04 0.89 -0.26 2rocA12 ARG 214 H 0.03 0.43 -0.42 -0.55 8.46 7.95 2rocA12 ARG 214 HA -0.03 -0.02 0.35 -0.75 4.34 3.89 2rocA12 ARG 214 HB2 0.02 -0.01 0.12 -0.04 1.90 1.98 2rocA12 ARG 214 HB3 0.02 0.22 0.24 -0.04 1.80 2.23 2rocA12 ARG 214 HG2 0.01 -0.03 -0.11 -0.04 1.67 1.49 2rocA12 ARG 214 HG3 0.01 -0.07 0.00 -0.04 1.67 1.58 2rocA12 ARG 214 HD2 0.01 0.08 -0.14 -0.04 3.22 3.13 2rocA12 ARG 214 HD3 0.01 -0.08 -0.07 -0.04 3.22 3.04 2rocA12 LYS 215 H 0.02 0.41 -0.41 -0.55 8.42 7.89 2rocA12 LYS 215 HA 0.01 0.13 0.83 -0.75 4.32 4.54 2rocA12 LYS 215 HB2 0.01 0.11 0.08 -0.04 1.87 2.02 2rocA12 LYS 215 HB3 0.01 -0.07 0.16 -0.04 1.79 1.85 2rocA12 LYS 215 HG2 0.00 -0.02 0.03 -0.04 1.46 1.43 2rocA12 LYS 215 HG3 0.00 0.00 -0.15 -0.04 1.46 1.28 2rocA12 LYS 215 HD2 -0.01 0.02 -0.02 -0.04 1.69 1.65 2rocA12 LYS 215 HD3 -0.01 -0.03 0.01 -0.04 1.68 1.61 2rocA12 LYS 215 HE2 -0.00 -0.02 -0.00 -0.04 2.99 2.92 2rocA12 LYS 215 HE3 -0.00 0.01 -0.03 -0.04 2.99 2.93 2rocA12 LEU 216 H 0.02 0.37 -0.50 -0.55 8.37 7.71 2rocA12 LEU 216 HA 0.06 0.09 0.74 -0.75 4.35 4.49 2rocA12 LEU 216 HB2 0.19 0.27 0.03 -0.04 1.64 2.08 2rocA12 LEU 216 HB3 0.20 -0.13 0.12 -0.04 1.64 1.79 2rocA12 LEU 216 HG 0.06 0.08 -0.31 -0.04 1.64 1.43 2rocA12 LEU 216 HD13 0.11 -0.03 -0.06 -0.04 0.93 0.91 2rocA12 LEU 216 HD23 0.08 -0.02 0.01 -0.04 0.89 0.92 2rocA12 ASP 217 H 0.01 0.16 -0.09 -0.55 8.40 7.93 2rocA12 ASP 217 HA 0.01 0.14 0.84 -0.75 4.63 4.86 2rocA12 ASP 217 HB2 0.01 0.10 0.03 -0.04 2.71 2.81 2rocA12 ASP 217 HB3 0.01 -0.06 -0.02 -0.04 2.70 2.59 2rocA12 ILE 218 H 0.01 0.20 0.12 -0.55 8.25 8.03 2rocA12 ILE 218 HA -0.10 -0.03 0.53 -0.75 4.18 3.82 2rocA12 ILE 218 HB -0.12 0.04 0.08 -0.04 1.89 1.84 2rocA12 ILE 218 HG12 0.01 0.09 0.05 -0.04 1.49 1.59 2rocA12 ILE 218 HG13 -0.06 0.00 -0.05 -0.04 1.21 1.06 2rocA12 ILE 218 HG23 -0.30 -0.02 -0.13 -0.04 0.93 0.44 2rocA12 ILE 218 HD13 0.08 -0.01 -0.17 -0.04 0.88 0.74 2rocA12 LYS 219 H -0.25 -0.07 0.27 -0.55 8.42 7.81 2rocA12 LYS 219 HA -0.38 0.24 0.82 -0.75 4.32 4.25 2rocA12 LYS 219 HB2 -0.10 -0.01 0.03 -0.04 1.87 1.74 2rocA12 LYS 219 HB3 -0.10 0.11 -0.14 -0.04 1.79 1.62 2rocA12 LYS 219 HG2 -0.11 -0.13 0.14 -0.04 1.46 1.32 2rocA12 LYS 219 HG3 -0.07 -0.05 -0.07 -0.04 1.46 1.23 2rocA12 LYS 219 HD2 -0.03 -0.02 -0.04 -0.04 1.69 1.56 2rocA12 LYS 219 HD3 -0.04 0.11 -0.12 -0.04 1.68 1.58 2rocA12 LYS 219 HE2 -0.02 -0.10 -0.02 -0.04 2.99 2.82 2rocA12 LYS 219 HE3 -0.01 0.02 -0.01 -0.04 2.99 2.94 2rocA12 ASN 220 H -0.26 -0.02 0.25 -0.55 8.53 7.95 2rocA12 ASN 220 HA 0.03 0.27 0.66 -0.75 4.76 4.97 2rocA12 ASN 220 HB2 -0.03 0.06 -0.12 -0.04 2.88 2.74 2rocA12 ASN 220 HB3 0.02 -0.24 0.09 -0.04 2.79 2.63 2rocA12 ASN 220 HD21 0.07 0.67 0.47 -0.04 7.03 8.19 2rocA12 ASN 220 HD22 0.11 -0.01 0.10 -0.04 7.74 7.91 2rocA12 GLU 221 H 0.14 0.26 0.18 -0.55 8.60 8.63 2rocA12 GLU 221 HA 0.14 0.13 0.45 -0.75 4.29 4.25 2rocA12 GLU 221 HB2 0.11 0.05 0.18 -0.04 2.09 2.38 2rocA12 GLU 221 HB3 0.06 0.04 0.01 -0.04 1.99 2.07 2rocA12 GLU 221 HG2 0.09 0.03 0.08 -0.04 2.34 2.50 2rocA12 GLU 221 HG3 0.06 0.06 0.05 -0.04 2.34 2.46 2rocA12 GLY 222 H 0.04 0.10 -0.22 -0.55 8.43 7.80 2rocA12 GLY 222 HA2 0.04 0.10 0.38 -0.51 4.01 4.01 2rocA12 GLY 222 HA3 0.02 0.11 0.27 -0.51 4.01 3.90 2rocA12 ASP 223 H 0.01 0.29 -0.49 -0.55 8.40 7.66 2rocA12 ASP 223 HA 0.05 0.14 0.47 -0.75 4.63 4.53 2rocA12 ASP 223 HB2 -0.03 0.11 0.10 -0.04 2.71 2.85 2rocA12 ASP 223 HB3 0.05 0.09 0.01 -0.04 2.70 2.80 2rocA12 VAL 224 H 0.06 0.34 -0.21 -0.55 8.24 7.88 2rocA12 VAL 224 HA 0.09 0.08 0.40 -0.75 4.13 3.95 2rocA12 VAL 224 HB 0.06 0.12 0.14 -0.04 2.12 2.39 2rocA12 VAL 224 HG13 0.04 -0.00 -0.06 -0.04 0.97 0.91 2rocA12 VAL 224 HG23 0.05 0.00 0.06 -0.04 0.95 1.02 2rocA12 LYS 225 H 0.07 0.27 -0.20 -0.55 8.42 8.00 2rocA12 LYS 225 HA 0.06 0.06 0.40 -0.75 4.32 4.09 2rocA12 LYS 225 HB2 0.04 0.12 0.11 -0.04 1.87 2.10 2rocA12 LYS 225 HB3 0.03 0.03 -0.02 -0.04 1.79 1.80 2rocA12 LYS 225 HG2 0.03 0.02 0.02 -0.04 1.46 1.49 2rocA12 LYS 225 HG3 0.03 0.01 0.03 -0.04 1.46 1.49 2rocA12 LYS 225 HD2 0.05 -0.15 -0.01 -0.04 1.69 1.55 2rocA12 LYS 225 HD3 0.04 0.02 0.00 -0.04 1.68 1.70 2rocA12 LYS 225 HE2 0.03 0.01 -0.02 -0.04 2.99 2.97 2rocA12 LYS 225 HE3 0.04 0.01 -0.03 -0.04 2.99 2.96 2rocA12 SER 226 H 0.08 0.24 -0.35 -0.55 8.46 7.88 2rocA12 SER 226 HA 0.03 0.07 0.50 -0.75 4.49 4.33 2rocA12 SER 226 HB2 0.08 0.08 0.15 -0.04 3.95 4.21 2rocA12 SER 226 HB3 0.06 0.04 -0.01 -0.04 3.93 3.97 2rocA12 PHE 227 H 0.23 0.40 -0.23 -0.55 8.34 8.19 2rocA12 PHE 227 HA 0.10 0.06 0.44 -0.75 4.62 4.48 2rocA12 PHE 227 HB2 0.06 0.13 0.16 -0.04 3.15 3.46 2rocA12 PHE 227 HB3 0.07 0.04 0.09 -0.04 3.06 3.22 2rocA12 PHE 227 HD2 0.09 0.01 -0.11 -0.04 7.28 7.22 2rocA12 PHE 227 HE2 -0.01 0.03 -0.04 -0.04 7.38 7.32 2rocA12 PHE 227 HZ -0.21 -0.01 -0.10 -0.04 7.32 6.96 2rocA12 SER 228 H 0.20 0.64 -0.08 -0.55 8.46 8.67 2rocA12 SER 228 HA 0.16 0.00 0.40 -0.75 4.49 4.30 2rocA12 SER 228 HB2 0.07 0.14 0.12 -0.04 3.95 4.23 2rocA12 SER 228 HB3 0.06 -0.03 0.02 -0.04 3.93 3.94 2rocA12 ARG 229 H 0.02 0.36 -0.44 -0.55 8.46 7.84 2rocA12 ARG 229 HA -0.17 0.02 0.44 -0.75 4.34 3.88 2rocA12 ARG 229 HB2 -0.06 0.10 0.17 -0.04 1.90 2.06 2rocA12 ARG 229 HB3 -0.11 0.16 0.12 -0.04 1.80 1.94 2rocA12 ARG 229 HG2 -0.66 -0.03 -0.01 -0.04 1.67 0.93 2rocA12 ARG 229 HG3 -0.17 -0.03 0.03 -0.04 1.67 1.47 2rocA12 ARG 229 HD2 -0.02 0.03 -0.03 -0.04 3.22 3.16 2rocA12 ARG 229 HD3 -0.01 -0.02 -0.02 -0.04 3.22 3.13 2rocA12 VAL 230 H -0.07 0.54 -0.13 -0.55 8.24 8.03 2rocA12 VAL 230 HA 0.00 0.02 0.48 -0.75 4.13 3.88 2rocA12 VAL 230 HB -0.26 0.12 0.19 -0.04 2.12 2.13 2rocA12 VAL 230 HG13 -0.24 -0.02 -0.08 -0.04 0.97 0.60 2rocA12 VAL 230 HG23 -0.07 0.09 0.03 -0.04 0.95 0.96 2rocA12 MET 231 H -0.01 0.64 -0.15 -0.55 8.47 8.40 2rocA12 MET 231 HA 0.01 0.01 0.42 -0.75 4.52 4.20 2rocA12 MET 231 HB2 0.13 0.14 0.16 -0.04 2.15 2.54 2rocA12 MET 231 HB3 0.20 -0.05 -0.03 -0.04 2.03 2.11 2rocA12 MET 231 HG2 0.23 -0.04 -0.00 -0.04 2.63 2.77 2rocA12 MET 231 HG3 0.24 0.33 -0.03 -0.04 2.56 3.06 2rocA12 MET 231 HE3 0.24 0.06 -0.00 -0.04 2.10 2.36 2rocA12 VAL 232 H 0.01 0.64 -0.10 -0.55 8.24 8.24 2rocA12 VAL 232 HA 0.16 0.03 0.44 -0.75 4.13 4.01 2rocA12 VAL 232 HB 0.02 -0.03 0.03 -0.04 2.12 2.10 2rocA12 VAL 232 HG13 0.03 0.05 0.03 -0.04 0.97 1.03 2rocA12 VAL 232 HG23 -0.13 0.01 0.04 -0.04 0.95 0.83 2rocA12 HIS 233 H -0.05 0.45 -0.40 -0.55 8.41 7.87 2rocA12 HIS 233 HA -0.04 0.00 0.45 -0.75 4.63 4.29 2rocA12 HIS 233 HB2 -0.08 0.11 0.27 -0.04 3.26 3.52 2rocA12 HIS 233 HB3 -0.09 -0.06 -0.02 -0.04 3.20 2.98 2rocA12 HIS 233 HD2 -0.06 -0.04 -0.09 -0.04 6.97 6.74 2rocA12 HIS 233 HE1 -0.02 -0.04 -0.02 -0.04 7.75 7.63 2rocA12 VAL 234 H -0.06 0.53 -0.19 -0.55 8.24 7.97 2rocA12 VAL 234 HA -0.16 0.04 0.49 -0.75 4.13 3.75 2rocA12 VAL 234 HB -0.46 0.14 0.14 -0.04 2.12 1.90 2rocA12 VAL 234 HG13 -0.40 -0.02 -0.04 -0.04 0.97 0.46 2rocA12 VAL 234 HG23 -0.19 0.06 0.05 -0.04 0.95 0.84 2rocA12 PHE 235 H -0.07 0.37 -0.29 -0.55 8.34 7.80 2rocA12 PHE 235 HA -0.10 0.09 0.59 -0.75 4.62 4.45 2rocA12 PHE 235 HB2 -0.05 0.09 0.08 -0.04 3.15 3.23 2rocA12 PHE 235 HB3 -0.10 -0.01 0.10 -0.04 3.06 3.01 2rocA12 PHE 235 HD2 -0.11 0.11 -0.03 -0.04 7.28 7.21 2rocA12 PHE 235 HE2 -0.12 -0.09 -0.03 -0.04 7.38 7.10 2rocA12 PHE 235 HZ -0.06 -0.09 -0.07 -0.04 7.32 7.07 2rocA12 LYS 236 H 0.03 0.26 -0.76 -0.55 8.42 7.40 2rocA12 LYS 236 HA 0.04 0.03 0.37 -0.75 4.32 4.01 2rocA12 LYS 236 HB2 0.10 -0.02 0.16 -0.04 1.87 2.07 2rocA12 LYS 236 HB3 0.01 0.30 0.15 -0.04 1.79 2.21 2rocA12 LYS 236 HG2 -0.00 -0.02 -0.18 -0.04 1.46 1.21 2rocA12 LYS 236 HG3 0.03 -0.05 0.04 -0.04 1.46 1.44 2rocA12 LYS 236 HD2 -0.04 -0.06 -0.04 -0.04 1.69 1.52 2rocA12 LYS 236 HD3 -0.05 -0.01 0.02 -0.04 1.68 1.60 2rocA12 LYS 236 HE2 -0.08 -0.07 -0.02 -0.04 2.99 2.78 2rocA12 LYS 236 HE3 -0.05 0.25 0.03 -0.04 2.99 3.18 2rocA12 ASP 237 H -0.01 0.20 -0.53 -0.55 8.40 7.51 2rocA12 ASP 237 HA -0.03 0.07 0.42 -0.75 4.63 4.34 2rocA12 ASP 237 HB2 -0.04 0.08 0.03 -0.04 2.71 2.74 2rocA12 ASP 237 HB3 -0.05 -0.08 0.09 -0.04 2.70 2.63 2rocA12 GLY 238 H -0.00 0.59 -0.46 -0.55 8.43 8.01 2rocA12 GLY 238 HA2 -0.04 0.05 0.33 -0.51 4.01 3.84 2rocA12 GLY 238 HA3 -0.05 0.07 0.53 -0.51 4.01 4.05 2rocA12 VAL 239 H -0.07 0.14 -0.87 -0.55 8.24 6.89 2rocA12 VAL 239 HA -0.19 0.09 0.51 -0.75 4.13 3.80 2rocA12 VAL 239 HB -0.16 -0.05 -0.02 -0.04 2.12 1.86 2rocA12 VAL 239 HG13 -0.07 0.04 -0.01 -0.04 0.97 0.88 2rocA12 VAL 239 HG23 -0.08 -0.01 -0.12 -0.04 0.95 0.69 2rocA12 THR 240 H -0.50 0.17 0.11 -0.55 8.28 7.51 2rocA12 THR 240 HA -0.43 0.20 0.96 -0.75 4.39 4.37 2rocA12 THR 240 HB -2.93 -0.05 0.08 -0.04 4.32 1.37 2rocA12 THR 240 HG23 -0.90 0.01 -0.05 -0.04 1.22 0.23 2rocA12 ASN 241 H -0.29 0.26 0.10 -0.55 8.53 8.05 2rocA12 ASN 241 HA -0.33 0.26 0.93 -0.75 4.76 4.86 2rocA12 ASN 241 HB2 -0.01 -0.08 0.02 -0.04 2.88 2.77 2rocA12 ASN 241 HB3 0.07 -0.01 0.09 -0.04 2.79 2.90 2rocA12 ASN 241 HD21 -0.04 0.00 -0.01 -0.04 7.03 6.94 2rocA12 ASN 241 HD22 -0.08 0.04 -0.12 -0.04 7.74 7.54 2rocA12 TRP 242 H 0.17 0.28 0.14 -0.55 7.97 8.01 2rocA12 TRP 242 HA 0.10 0.09 0.39 -0.75 4.62 4.44 2rocA12 TRP 242 HB2 0.42 0.04 0.10 -0.04 3.23 3.75 2rocA12 TRP 242 HB3 -0.47 0.04 0.02 -0.04 3.23 2.77 2rocA12 TRP 242 HD1 0.40 0.03 0.03 -0.04 7.22 7.65 2rocA12 TRP 242 HE1 0.05 0.08 -0.11 -0.04 10.20 10.18 2rocA12 TRP 242 HE3 -0.10 -0.08 -0.01 -0.04 7.59 7.36 2rocA12 TRP 242 HZ2 -0.36 0.08 -0.08 -0.04 7.44 7.04 2rocA12 TRP 242 HZ3 -0.36 -0.03 -0.11 -0.04 7.13 6.59 2rocA12 TRP 242 HH2 -0.31 -0.09 -0.06 -0.04 7.19 6.69 2rocA12 GLY 243 H 0.51 0.12 -0.16 -0.55 8.43 8.36 2rocA12 GLY 243 HA2 0.59 0.11 0.37 -0.51 4.01 4.56 2rocA12 GLY 243 HA3 0.33 0.11 0.25 -0.51 4.01 4.19 2rocA12 ARG 244 H 0.11 0.12 -0.40 -0.55 8.46 7.74 2rocA12 ARG 244 HA -0.04 0.12 0.47 -0.75 4.34 4.14 2rocA12 ARG 244 HB2 -0.19 0.06 -0.02 -0.04 1.90 1.72 2rocA12 ARG 244 HB3 -0.23 0.10 0.04 -0.04 1.80 1.67 2rocA12 ARG 244 HG2 0.00 -0.16 -0.01 -0.04 1.67 1.46 2rocA12 ARG 244 HG3 -0.06 -0.09 0.12 -0.04 1.67 1.60 2rocA12 ARG 244 HD2 -0.10 0.10 -0.02 -0.04 3.22 3.16 2rocA12 ARG 244 HD3 -0.12 0.09 0.00 -0.04 3.22 3.15 2rocA12 ILE 245 H 0.12 0.33 -0.10 -0.55 8.25 8.04 2rocA12 ILE 245 HA 0.19 0.10 0.41 -0.75 4.18 4.13 2rocA12 ILE 245 HB 0.27 0.01 0.16 -0.04 1.89 2.30 2rocA12 ILE 245 HG12 0.35 0.05 -0.02 -0.04 1.49 1.83 2rocA12 ILE 245 HG13 0.10 0.14 0.02 -0.04 1.21 1.43 2rocA12 ILE 245 HG23 0.14 -0.00 -0.15 -0.04 0.93 0.87 2rocA12 ILE 245 HD13 -0.16 -0.02 -0.14 -0.04 0.88 0.51 2rocA12 VAL 246 H 0.20 0.78 0.03 -0.55 8.24 8.70 2rocA12 VAL 246 HA 0.12 0.02 0.40 -0.75 4.13 3.92 2rocA12 VAL 246 HB 0.26 0.01 0.03 -0.04 2.12 2.38 2rocA12 VAL 246 HG13 0.06 0.03 0.01 -0.04 0.97 1.02 2rocA12 VAL 246 HG23 0.45 0.07 -0.03 -0.04 0.95 1.40 2rocA12 THR 247 H 0.18 0.36 -0.42 -0.55 8.28 7.85 2rocA12 THR 247 HA 0.27 0.03 0.49 -0.75 4.39 4.42 2rocA12 THR 247 HB 0.05 0.08 0.17 -0.04 4.32 4.59 2rocA12 THR 247 HG23 0.07 -0.01 -0.09 -0.04 1.22 1.15 2rocA12 LEU 248 H 0.11 0.52 -0.22 -0.55 8.37 8.23 2rocA12 LEU 248 HA 0.19 0.03 0.43 -0.75 4.35 4.24 2rocA12 LEU 248 HB2 -0.02 0.24 0.22 -0.04 1.64 2.04 2rocA12 LEU 248 HB3 0.17 0.03 0.10 -0.04 1.64 1.89 2rocA12 LEU 248 HG 0.21 -0.07 -0.00 -0.04 1.64 1.74 2rocA12 LEU 248 HD13 -0.07 -0.01 0.03 -0.04 0.93 0.84 2rocA12 LEU 248 HD23 0.14 -0.02 0.00 -0.04 0.89 0.97 2rocA12 ILE 249 H 0.21 0.55 -0.17 -0.55 8.25 8.29 2rocA12 ILE 249 HA 0.25 0.03 0.48 -0.75 4.18 4.18 2rocA12 ILE 249 HB 0.20 0.11 0.09 -0.04 1.89 2.25 2rocA12 ILE 249 HG12 0.23 -0.05 -0.04 -0.04 1.49 1.59 2rocA12 ILE 249 HG13 0.19 0.28 0.06 -0.04 1.21 1.69 2rocA12 ILE 249 HG23 0.32 -0.02 -0.08 -0.04 0.93 1.12 2rocA12 ILE 249 HD13 0.18 -0.03 -0.10 -0.04 0.88 0.89 2rocA12 SER 250 H 0.25 0.61 -0.18 -0.55 8.46 8.60 2rocA12 SER 250 HA 0.22 -0.00 0.42 -0.75 4.49 4.38 2rocA12 SER 250 HB2 0.30 0.09 0.21 -0.04 3.95 4.51 2rocA12 SER 250 HB3 0.00 -0.00 0.05 -0.04 3.93 3.94 2rocA12 PHE 251 H 0.44 0.71 -0.18 -0.55 8.34 8.76 2rocA12 PHE 251 HA 0.30 0.03 0.48 -0.75 4.62 4.67 2rocA12 PHE 251 HB2 0.44 0.03 0.10 -0.04 3.15 3.67 2rocA12 PHE 251 HB3 0.23 0.13 0.16 -0.04 3.06 3.54 2rocA12 PHE 251 HD2 0.27 0.00 -0.01 -0.04 7.28 7.51 2rocA12 PHE 251 HE2 -0.24 -0.01 -0.09 -0.04 7.38 7.00 2rocA12 PHE 251 HZ -0.02 0.08 -0.11 -0.04 7.32 7.23 2rocA12 GLY 252 H 0.32 0.52 -0.21 -0.55 8.43 8.51 2rocA12 GLY 252 HA2 0.09 -0.00 0.38 -0.51 4.01 3.97 2rocA12 GLY 252 HA3 0.17 0.06 0.30 -0.51 4.01 4.03 2rocA12 ALA 253 H 0.13 0.70 -0.23 -0.55 8.40 8.46 2rocA12 ALA 253 HA -0.05 -0.03 0.41 -0.75 4.34 3.91 2rocA12 ALA 253 HB3 -0.07 0.04 0.04 -0.04 1.41 1.39 2rocA12 PHE 254 H 0.11 0.52 -0.25 -0.55 8.34 8.17 2rocA12 PHE 254 HA -0.07 0.05 0.45 -0.75 4.62 4.29 2rocA12 PHE 254 HB2 -0.21 0.10 0.14 -0.04 3.15 3.14 2rocA12 PHE 254 HB3 -0.06 0.09 0.11 -0.04 3.06 3.16 2rocA12 PHE 254 HD2 0.09 0.01 -0.00 -0.04 7.28 7.34 2rocA12 PHE 254 HE2 0.09 -0.03 -0.22 -0.04 7.38 7.18 2rocA12 PHE 254 HZ 0.06 -0.01 -0.04 -0.04 7.32 7.29 2rocA12 VAL 255 H -0.09 0.68 -0.09 -0.55 8.24 8.18 2rocA12 VAL 255 HA -0.17 0.04 0.47 -0.75 4.13 3.72 2rocA12 VAL 255 HB -0.14 0.09 0.17 -0.04 2.12 2.20 2rocA12 VAL 255 HG13 -0.07 -0.02 -0.08 -0.04 0.97 0.75 2rocA12 VAL 255 HG23 -0.49 0.08 0.01 -0.04 0.95 0.50 2rocA12 ALA 256 H -0.05 0.75 -0.11 -0.55 8.40 8.44 2rocA12 ALA 256 HA -0.04 -0.06 0.41 -0.75 4.34 3.89 2rocA12 ALA 256 HB3 -0.05 0.03 0.09 -0.04 1.41 1.44 2rocA12 LYS 257 H -0.01 0.58 -0.25 -0.55 8.42 8.18 2rocA12 LYS 257 HA -0.01 0.07 0.51 -0.75 4.32 4.14 2rocA12 LYS 257 HB2 0.06 0.16 0.11 -0.04 1.87 2.15 2rocA12 LYS 257 HB3 0.09 0.04 0.14 -0.04 1.79 2.02 2rocA12 LYS 257 HG2 0.05 -0.08 0.00 -0.04 1.46 1.38 2rocA12 LYS 257 HG3 0.02 0.27 0.14 -0.04 1.46 1.86 2rocA12 LYS 257 HD2 0.25 -0.05 -0.01 -0.04 1.69 1.84 2rocA12 LYS 257 HD3 0.09 -0.04 0.00 -0.04 1.68 1.68 2rocA12 LYS 257 HE2 0.08 0.02 -0.09 -0.04 2.99 2.97 2rocA12 LYS 257 HE3 0.07 -0.09 -0.04 -0.04 2.99 2.89 2rocA12 HIS 258 H -0.03 0.68 -0.11 -0.55 8.41 8.40 2rocA12 HIS 258 HA -0.11 0.03 0.49 -0.75 4.63 4.28 2rocA12 HIS 258 HB2 -0.37 0.03 0.12 -0.04 3.26 3.01 2rocA12 HIS 258 HB3 -0.20 0.08 0.19 -0.04 3.20 3.23 2rocA12 HIS 258 HD2 -0.09 -0.05 -0.08 -0.04 6.97 6.71 2rocA12 HIS 258 HE1 -0.05 -0.01 -0.03 -0.04 7.75 7.61 2rocA12 LEU 259 H -0.01 0.72 -0.12 -0.55 8.37 8.41 2rocA12 LEU 259 HA -0.07 0.03 0.40 -0.75 4.35 3.96 2rocA12 LEU 259 HB2 -0.01 0.30 0.14 -0.04 1.64 2.03 2rocA12 LEU 259 HB3 -0.01 -0.00 -0.02 -0.04 1.64 1.56 2rocA12 LEU 259 HG 0.08 0.04 -0.04 -0.04 1.64 1.68 2rocA12 LEU 259 HD13 -0.01 -0.01 0.04 -0.04 0.93 0.90 2rocA12 LEU 259 HD23 0.03 -0.04 -0.25 -0.04 0.89 0.59 2rocA12 LYS 260 H -0.05 0.64 -0.26 -0.55 8.42 8.20 2rocA12 LYS 260 HA -0.03 -0.13 0.52 -0.75 4.32 3.92 2rocA12 LYS 260 HB2 -0.03 -0.05 0.07 -0.04 1.87 1.82 2rocA12 LYS 260 HB3 -0.03 0.27 0.17 -0.04 1.79 2.16 2rocA12 LYS 260 HG2 -0.02 0.28 -0.12 -0.04 1.46 1.55 2rocA12 LYS 260 HG3 -0.03 -0.06 -0.03 -0.04 1.46 1.30 2rocA12 LYS 260 HD2 -0.02 -0.04 -0.00 -0.04 1.69 1.59 2rocA12 LYS 260 HD3 -0.02 -0.13 -0.00 -0.04 1.68 1.48 2rocA12 LYS 260 HE2 -0.03 0.03 -0.36 -0.04 2.99 2.59 2rocA12 LYS 260 HE3 -0.02 -0.02 -0.09 -0.04 2.99 2.82 2rocA12 SER 261 H -0.09 0.48 -0.17 -0.55 8.46 8.13 2rocA12 SER 261 HA -0.06 0.04 0.44 -0.75 4.49 4.16 2rocA12 SER 261 HB2 -0.20 0.11 0.20 -0.04 3.95 4.02 2rocA12 SER 261 HB3 -0.08 -0.08 0.09 -0.04 3.93 3.82 2rocA12 VAL 262 H -0.18 0.38 -0.34 -0.55 8.24 7.55 2rocA12 VAL 262 HA -0.10 0.14 0.70 -0.75 4.13 4.12 2rocA12 VAL 262 HB -0.09 -0.05 0.14 -0.04 2.12 2.08 2rocA12 VAL 262 HG13 -0.32 0.02 -0.01 -0.04 0.97 0.62 2rocA12 VAL 262 HG23 -0.13 0.02 0.01 -0.04 0.95 0.81 2rocA12 ASN 263 H -0.06 0.35 -0.76 -0.55 8.53 7.52 2rocA12 ASN 263 HA -0.02 0.05 0.35 -0.75 4.76 4.39 2rocA12 ASN 263 HB2 -0.02 0.17 -0.22 -0.04 2.88 2.76 2rocA12 ASN 263 HB3 -0.01 -0.12 0.28 -0.04 2.79 2.90 2rocA12 ASN 263 HD21 -0.03 0.06 -0.24 -0.04 7.03 6.77 2rocA12 ASN 263 HD22 -0.02 -0.04 -0.00 -0.04 7.74 7.64 2rocA12 GLN 264 H -0.01 0.79 0.01 -0.55 8.47 8.72 2rocA12 GLN 264 HA 0.08 0.19 0.93 -0.75 4.36 4.81 2rocA12 GLN 264 HB2 0.06 0.16 0.09 -0.04 2.15 2.41 2rocA12 GLN 264 HB3 0.32 -0.19 0.18 -0.04 2.02 2.29 2rocA12 GLN 264 HG2 0.24 -0.07 0.01 -0.04 2.40 2.55 2rocA12 GLN 264 HG3 0.06 0.18 -0.18 -0.04 2.39 2.41 2rocA12 GLN 264 HE21 -0.02 -0.07 0.04 -0.04 6.97 6.88 2rocA12 GLN 264 HE22 -0.13 0.57 0.19 -0.04 7.69 8.28 2rocA12 GLU 265 H -0.00 0.33 -0.30 -0.55 8.60 8.08 2rocA12 GLU 265 HA -0.01 0.06 0.35 -0.75 4.29 3.94 2rocA12 GLU 265 HB2 -0.02 0.10 0.07 -0.04 2.09 2.20 2rocA12 GLU 265 HB3 -0.03 0.03 0.04 -0.04 1.99 1.98 2rocA12 GLU 265 HG2 -0.03 0.05 -0.02 -0.04 2.34 2.30 2rocA12 GLU 265 HG3 -0.04 -0.08 -0.06 -0.04 2.34 2.12 2rocA12 SER 266 H -0.07 0.17 -0.34 -0.55 8.46 7.67 2rocA12 SER 266 HA -0.17 0.06 0.32 -0.75 4.49 3.95 2rocA12 SER 266 HB2 -0.19 0.03 0.06 -0.04 3.95 3.80 2rocA12 SER 266 HB3 -0.43 0.05 -0.04 -0.04 3.93 3.46 2rocA12 PHE 267 H 0.02 0.49 -0.50 -0.55 8.34 7.80 2rocA12 PHE 267 HA -0.04 0.15 0.84 -0.75 4.62 4.82 2rocA12 PHE 267 HB2 -0.04 0.19 -0.01 -0.04 3.15 3.26 2rocA12 PHE 267 HB3 -0.04 -0.07 -0.03 -0.04 3.06 2.87 2rocA12 PHE 267 HD2 -0.02 0.02 -0.12 -0.04 7.28 7.12 2rocA12 PHE 267 HE2 -0.01 -0.06 -0.15 -0.04 7.38 7.12 2rocA12 PHE 267 HZ -0.00 0.05 -0.06 -0.04 7.32 7.26 2rocA12 ILE 268 H 0.04 0.22 -0.07 -0.55 8.25 7.89 2rocA12 ILE 268 HA -0.01 0.05 0.39 -0.75 4.18 3.86 2rocA12 ILE 268 HB -0.02 0.05 0.17 -0.04 1.89 2.04 2rocA12 ILE 268 HG12 -0.00 0.01 -0.07 -0.04 1.49 1.39 2rocA12 ILE 268 HG13 0.03 0.17 -0.14 -0.04 1.21 1.22 2rocA12 ILE 268 HG23 -0.03 -0.00 -0.10 -0.04 0.93 0.76 2rocA12 ILE 268 HD13 -0.02 0.01 -0.26 -0.04 0.88 0.57 2rocA12 GLU 269 H -0.03 0.45 -0.03 -0.55 8.60 8.45 2rocA12 GLU 269 HA -0.02 0.02 0.36 -0.75 4.29 3.89 2rocA12 GLU 269 HB2 -0.05 0.09 0.05 -0.04 2.09 2.14 2rocA12 GLU 269 HB3 -0.03 -0.03 -0.02 -0.04 1.99 1.86 2rocA12 GLU 269 HG2 -0.03 -0.01 0.06 -0.04 2.34 2.32 2rocA12 GLU 269 HG3 -0.04 0.02 -0.01 -0.04 2.34 2.27 2rocA12 PRO 270 HA -0.01 0.02 0.35 -0.51 4.44 4.29 2rocA12 PRO 270 HB2 0.02 0.07 -0.04 -0.04 2.28 2.30 2rocA12 PRO 270 HB3 0.00 -0.01 0.06 -0.04 2.02 2.03 2rocA12 PRO 270 HG2 -0.06 0.18 0.11 -0.04 2.03 2.22 2rocA12 PRO 270 HG3 -0.04 -0.00 0.03 -0.04 2.03 1.97 2rocA12 PRO 270 HD2 -0.02 0.01 -0.63 -0.04 3.68 2.99 2rocA12 PRO 270 HD3 -0.06 0.08 -0.04 -0.04 3.65 3.59 2rocA12 LEU 271 H -0.03 0.42 -0.48 -0.55 8.37 7.74 2rocA12 LEU 271 HA -0.15 -0.02 0.41 -0.75 4.35 3.84 2rocA12 LEU 271 HB2 -0.08 0.32 0.24 -0.04 1.64 2.07 2rocA12 LEU 271 HB3 -0.19 -0.01 0.00 -0.04 1.64 1.41 2rocA12 LEU 271 HG -0.28 0.01 -0.05 -0.04 1.64 1.28 2rocA12 LEU 271 HD13 -0.94 -0.02 -0.01 -0.04 0.93 -0.09 2rocA12 LEU 271 HD23 -0.09 0.01 -0.04 -0.04 0.89 0.72 2rocA12 ALA 272 H -0.05 0.72 0.04 -0.55 8.40 8.56 2rocA12 ALA 272 HA 0.00 0.01 0.33 -0.75 4.34 3.92 2rocA12 ALA 272 HB3 -0.00 0.02 0.07 -0.04 1.41 1.46 2rocA12 GLU 273 H -0.00 0.53 -0.13 -0.55 8.60 8.46 2rocA12 GLU 273 HA 0.03 0.01 0.40 -0.75 4.29 3.97 2rocA12 GLU 273 HB2 0.01 0.07 0.06 -0.04 2.09 2.19 2rocA12 GLU 273 HB3 0.02 -0.05 0.03 -0.04 1.99 1.95 2rocA12 GLU 273 HG2 -0.00 0.33 0.07 -0.04 2.34 2.69 2rocA12 GLU 273 HG3 -0.00 -0.03 -0.01 -0.04 2.34 2.25 2rocA12 THR 274 H 0.01 0.50 -0.25 -0.55 8.28 8.00 2rocA12 THR 274 HA 0.07 -0.03 0.43 -0.75 4.39 4.11 2rocA12 THR 274 HB -0.01 0.12 0.22 -0.04 4.32 4.60 2rocA12 THR 274 HG23 0.06 -0.03 -0.10 -0.04 1.22 1.11 2rocA12 ILE 275 H 0.02 0.78 -0.05 -0.55 8.25 8.46 2rocA12 ILE 275 HA 0.17 -0.02 0.32 -0.75 4.18 3.90 2rocA12 ILE 275 HB 0.09 0.13 0.14 -0.04 1.89 2.21 2rocA12 ILE 275 HG12 0.26 -0.05 0.00 -0.04 1.49 1.66 2rocA12 ILE 275 HG13 -0.10 0.20 0.09 -0.04 1.21 1.36 2rocA12 ILE 275 HG23 0.22 -0.02 -0.16 -0.04 0.93 0.93 2rocA12 ILE 275 HD13 -0.05 -0.02 -0.08 -0.04 0.88 0.69 2rocA12 THR 276 H 0.11 0.57 -0.24 -0.55 8.28 8.17 2rocA12 THR 276 HA 0.18 -0.02 0.30 -0.75 4.39 4.09 2rocA12 THR 276 HB 0.10 0.13 0.15 -0.04 4.32 4.66 2rocA12 THR 276 HG23 0.14 -0.04 -0.29 -0.04 1.22 0.99 2rocA12 ASP 277 H 0.16 0.65 -0.05 -0.55 8.40 8.60 2rocA12 ASP 277 HA 0.40 -0.04 0.40 -0.75 4.63 4.63 2rocA12 ASP 277 HB2 0.25 0.03 0.14 -0.04 2.71 3.08 2rocA12 ASP 277 HB3 0.13 0.10 0.19 -0.04 2.70 3.08 2rocA12 VAL 278 H 0.12 0.82 -0.04 -0.55 8.24 8.60 2rocA12 VAL 278 HA 0.06 -0.00 0.42 -0.75 4.13 3.86 2rocA12 VAL 278 HB 0.14 0.08 0.07 -0.04 2.12 2.38 2rocA12 VAL 278 HG13 0.10 -0.01 -0.09 -0.04 0.97 0.93 2rocA12 VAL 278 HG23 0.09 0.03 0.02 -0.04 0.95 1.04 2rocA12 LEU 279 H 0.15 0.75 -0.10 -0.55 8.37 8.62 2rocA12 LEU 279 HA 0.16 0.02 0.34 -0.75 4.35 4.12 2rocA12 LEU 279 HB2 0.19 0.44 0.14 -0.04 1.64 2.37 2rocA12 LEU 279 HB3 0.15 -0.05 -0.06 -0.04 1.64 1.64 2rocA12 LEU 279 HG 0.33 0.00 0.01 -0.04 1.64 1.94 2rocA12 LEU 279 HD13 0.22 -0.01 -0.09 -0.04 0.93 1.01 2rocA12 LEU 279 HD23 0.24 -0.03 -0.02 -0.04 0.89 1.04 2rocA12 VAL 280 H 0.12 0.54 -0.29 -0.55 8.24 8.06 2rocA12 VAL 280 HA 0.03 0.03 0.49 -0.75 4.13 3.92 2rocA12 VAL 280 HB 0.18 0.15 0.15 -0.04 2.12 2.57 2rocA12 VAL 280 HG13 0.08 -0.05 -0.16 -0.04 0.97 0.81 2rocA12 VAL 280 HG23 0.20 -0.01 -0.04 -0.04 0.95 1.05 2rocA12 ARG 281 H 0.01 0.74 0.03 -0.55 8.46 8.70 2rocA12 ARG 281 HA -0.07 -0.06 0.39 -0.75 4.34 3.85 2rocA12 ARG 281 HB2 -0.05 -0.06 0.08 -0.04 1.90 1.83 2rocA12 ARG 281 HB3 -0.06 0.05 0.14 -0.04 1.80 1.89 2rocA12 ARG 281 HG2 0.01 0.06 0.20 -0.04 1.67 1.90 2rocA12 ARG 281 HG3 -0.02 0.07 -0.16 -0.04 1.67 1.52 2rocA12 ARG 281 HD2 0.01 -0.01 -0.04 -0.04 3.22 3.13 2rocA12 ARG 281 HD3 -0.02 -0.03 -0.05 -0.04 3.22 3.08 2rocA12 THR 282 H -0.06 0.57 -0.25 -0.55 8.28 8.00 2rocA12 THR 282 HA -0.08 0.03 0.39 -0.75 4.39 3.98 2rocA12 THR 282 HB -0.04 0.02 0.06 -0.04 4.32 4.32 2rocA12 THR 282 HG23 -0.39 0.01 -0.08 -0.04 1.22 0.73 2rocA12 LYS 283 H -0.16 0.29 -0.52 -0.55 8.42 7.47 2rocA12 LYS 283 HA -0.12 0.13 0.56 -0.75 4.32 4.13 2rocA12 LYS 283 HB2 -0.51 0.08 -0.24 -0.04 1.87 1.15 2rocA12 LYS 283 HB3 -0.23 -0.11 0.17 -0.04 1.79 1.58 2rocA12 LYS 283 HG2 -0.42 -0.05 0.01 -0.04 1.46 0.96 2rocA12 LYS 283 HG3 -0.11 -0.17 0.11 -0.04 1.46 1.24 2rocA12 LYS 283 HD2 -0.19 0.00 0.06 -0.04 1.69 1.52 2rocA12 LYS 283 HD3 -0.20 0.33 0.23 -0.04 1.68 1.99 2rocA12 LYS 283 HE2 -0.23 0.07 -0.03 -0.04 2.99 2.75 2rocA12 LYS 283 HE3 -0.59 -0.11 -0.14 -0.04 2.99 2.11 2rocA12 ARG 284 H -0.06 0.34 -0.01 -0.55 8.46 8.18 2rocA12 ARG 284 HA -0.01 0.04 0.44 -0.75 4.34 4.07 2rocA12 ARG 284 HB2 -0.04 0.18 0.07 -0.04 1.90 2.06 2rocA12 ARG 284 HB3 -0.03 -0.00 0.10 -0.04 1.80 1.82 2rocA12 ARG 284 HG2 -0.01 -0.03 -0.16 -0.04 1.67 1.43 2rocA12 ARG 284 HG3 0.00 -0.09 0.02 -0.04 1.67 1.56 2rocA12 ARG 284 HD2 -0.08 -0.02 -0.05 -0.04 3.22 3.03 2rocA12 ARG 284 HD3 -0.06 0.08 -0.02 -0.04 3.22 3.18 2rocA12 ASP 285 H -0.01 0.19 -0.15 -0.55 8.40 7.88 2rocA12 ASP 285 HA -0.00 0.06 0.37 -0.75 4.63 4.31 2rocA12 ASP 285 HB2 0.01 0.04 0.05 -0.04 2.71 2.77 2rocA12 ASP 285 HB3 -0.00 0.04 0.09 -0.04 2.70 2.78 2rocA12 TRP 286 H 0.14 0.20 -0.37 -0.55 7.97 7.39 2rocA12 TRP 286 HA -0.10 0.09 0.46 -0.75 4.62 4.31 2rocA12 TRP 286 HB2 -0.16 0.02 0.09 -0.04 3.23 3.13 2rocA12 TRP 286 HB3 -0.23 0.15 0.11 -0.04 3.23 3.22 2rocA12 TRP 286 HD1 -0.13 0.01 0.03 -0.04 7.22 7.09 2rocA12 TRP 286 HE1 -0.18 0.01 0.04 -0.04 10.20 10.03 2rocA12 TRP 286 HE3 -0.47 0.05 -0.18 -0.04 7.59 6.95 2rocA12 TRP 286 HZ2 -0.47 0.00 0.02 -0.04 7.44 6.94 2rocA12 TRP 286 HZ3 -1.84 -0.03 -0.18 -0.04 7.13 5.04 2rocA12 TRP 286 HH2 -2.47 -0.13 -0.14 -0.04 7.19 4.40 2rocA12 LEU 287 H 0.11 0.45 -0.04 -0.55 8.37 8.35 2rocA12 LEU 287 HA -0.26 0.04 0.38 -0.75 4.35 3.75 2rocA12 LEU 287 HB2 0.01 0.14 0.15 -0.04 1.64 1.90 2rocA12 LEU 287 HB3 -0.03 -0.11 -0.03 -0.04 1.64 1.43 2rocA12 LEU 287 HG 0.05 -0.05 -0.02 -0.04 1.64 1.58 2rocA12 LEU 287 HD13 0.14 0.02 -0.03 -0.04 0.93 1.02 2rocA12 LEU 287 HD23 -0.07 -0.02 -0.07 -0.04 0.89 0.70 2rocA12 VAL 288 H -0.04 0.56 -0.21 -0.55 8.24 8.00 2rocA12 VAL 288 HA -0.03 -0.05 0.41 -0.75 4.13 3.71 2rocA12 VAL 288 HB -0.03 0.13 0.13 -0.04 2.12 2.31 2rocA12 VAL 288 HG13 -0.01 -0.00 -0.08 -0.04 0.97 0.84 2rocA12 VAL 288 HG23 0.00 0.03 0.04 -0.04 0.95 0.98 2rocA12 LYS 289 H -0.12 0.44 -0.17 -0.55 8.42 8.01 2rocA12 LYS 289 HA -0.08 0.05 0.46 -0.75 4.32 3.99 2rocA12 LYS 289 HB2 -0.20 0.10 0.21 -0.04 1.87 1.94 2rocA12 LYS 289 HB3 -0.13 -0.03 0.05 -0.04 1.79 1.64 2rocA12 LYS 289 HG2 -0.05 -0.04 0.07 -0.04 1.46 1.39 2rocA12 LYS 289 HG3 -0.05 0.16 0.13 -0.04 1.46 1.66 2rocA12 LYS 289 HD2 -0.04 -0.02 0.02 -0.04 1.69 1.62 2rocA12 LYS 289 HD3 -0.02 -0.03 0.01 -0.04 1.68 1.61 2rocA12 LYS 289 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.92 2rocA12 LYS 289 HE3 0.03 -0.02 -0.04 -0.04 2.99 2.92 2rocA12 GLN 290 H -0.38 0.45 -0.28 -0.55 8.47 7.71 2rocA12 GLN 290 HA -0.21 0.16 0.59 -0.75 4.36 4.14 2rocA12 GLN 290 HB2 -0.74 0.00 0.09 -0.04 2.15 1.46 2rocA12 GLN 290 HB3 -0.21 -0.07 0.14 -0.04 2.02 1.84 2rocA12 GLN 290 HG2 -1.01 0.03 -0.02 -0.04 2.40 1.36 2rocA12 GLN 290 HG3 -2.66 -0.05 -0.03 -0.04 2.39 -0.39 2rocA12 GLN 290 HE21 -0.31 0.00 -0.05 -0.04 6.97 6.58 2rocA12 GLN 290 HE22 -0.09 -0.00 -0.02 -0.04 7.69 7.54 2rocA12 ARG 291 H -0.09 0.39 -0.68 -0.55 8.46 7.53 2rocA12 ARG 291 HA -0.00 0.10 0.29 -0.75 4.34 3.97 2rocA12 ARG 291 HB2 -0.01 0.13 -0.50 -0.04 1.90 1.49 2rocA12 ARG 291 HB3 0.02 -0.29 0.20 -0.04 1.80 1.69 2rocA12 ARG 291 HG2 -0.01 0.12 0.01 -0.04 1.67 1.76 2rocA12 ARG 291 HG3 0.01 0.02 -0.02 -0.04 1.67 1.63 2rocA12 ARG 291 HD2 0.04 -0.13 0.09 -0.04 3.22 3.18 2rocA12 ARG 291 HD3 0.03 0.01 0.09 -0.04 3.22 3.30 2rocA12 GLY 292 H -0.04 0.55 -0.35 -0.55 8.43 8.04 2rocA12 GLY 292 HA2 -0.00 0.05 0.28 -0.51 4.01 3.83 2rocA12 GLY 292 HA3 -0.09 -0.08 0.35 -0.51 4.01 3.68 2rocA12 TRP 293 H 0.03 0.15 0.21 -0.55 7.97 7.81 2rocA12 TRP 293 HA -0.01 0.07 0.37 -0.75 4.62 4.31 2rocA12 TRP 293 HB2 0.03 -0.00 0.02 -0.04 3.23 3.24 2rocA12 TRP 293 HB3 0.07 0.01 -0.00 -0.04 3.23 3.27 2rocA12 TRP 293 HD1 0.03 0.02 0.02 -0.04 7.22 7.25 2rocA12 TRP 293 HE1 0.03 0.02 -0.11 -0.04 10.20 10.11 2rocA12 TRP 293 HE3 -0.15 -0.03 -0.04 -0.04 7.59 7.34 2rocA12 TRP 293 HZ2 0.01 0.01 0.01 -0.04 7.44 7.43 2rocA12 TRP 293 HZ3 -0.47 0.04 -0.10 -0.04 7.13 6.55 2rocA12 TRP 293 HH2 -0.09 0.05 -0.08 -0.04 7.19 7.03 2rocA12 ASP 294 H 0.14 0.45 -0.06 -0.55 8.40 8.38 2rocA12 ASP 294 HA 0.07 0.03 0.44 -0.75 4.63 4.41 2rocA12 ASP 294 HB2 0.05 0.15 0.18 -0.04 2.71 3.05 2rocA12 ASP 294 HB3 0.03 0.04 0.00 -0.04 2.70 2.73 2rocA12 GLY 295 H 0.01 0.26 -0.27 -0.55 8.43 7.88 2rocA12 GLY 295 HA2 0.02 0.02 0.39 -0.51 4.01 3.93 2rocA12 GLY 295 HA3 0.05 0.35 0.31 -0.51 4.01 4.21 2rocA12 PHE 296 H -0.28 0.31 -0.49 -0.55 8.34 7.34 2rocA12 PHE 296 HA -1.91 0.01 0.40 -0.75 4.62 2.37 2rocA12 PHE 296 HB2 -2.33 -0.01 0.02 -0.04 3.15 0.79 2rocA12 PHE 296 HB3 -0.62 0.02 0.17 -0.04 3.06 2.59 2rocA12 PHE 296 HD2 -0.59 -0.02 0.01 -0.04 7.28 6.64 2rocA12 PHE 296 HE2 -0.29 0.07 -0.00 -0.04 7.38 7.11 2rocA12 PHE 296 HZ 0.04 -0.00 -0.17 -0.04 7.32 7.14 2rocA12 VAL 297 H -0.21 0.60 -0.06 -0.55 8.24 8.02 2rocA12 VAL 297 HA -0.60 0.00 0.39 -0.75 4.13 3.16 2rocA12 VAL 297 HB -0.10 0.03 -0.03 -0.04 2.12 1.98 2rocA12 VAL 297 HG13 -0.06 -0.03 -0.19 -0.04 0.97 0.66 2rocA12 VAL 297 HG23 -0.02 0.08 0.07 -0.04 0.95 1.05 2rocA12 GLU 298 H -0.10 0.40 -0.34 -0.55 8.60 8.02 2rocA12 GLU 298 HA -0.01 0.09 0.33 -0.75 4.29 3.95 2rocA12 GLU 298 HB2 0.00 0.11 0.15 -0.04 2.09 2.32 2rocA12 GLU 298 HB3 0.06 0.00 -0.07 -0.04 1.99 1.95 2rocA12 GLU 298 HG2 0.02 -0.05 -0.03 -0.04 2.34 2.25 2rocA12 GLU 298 HG3 0.02 0.01 0.02 -0.04 2.34 2.35 2rocA12 PHE 299 H 0.08 0.41 -0.23 -0.55 8.34 8.04 2rocA12 PHE 299 HA 0.07 0.10 0.55 -0.75 4.62 4.59 2rocA12 PHE 299 HB2 0.17 -0.02 0.07 -0.04 3.15 3.33 2rocA12 PHE 299 HB3 0.09 0.09 0.16 -0.04 3.06 3.37 2rocA12 PHE 299 HD2 0.40 0.00 0.02 -0.04 7.28 7.65 2rocA12 PHE 299 HE2 0.42 -0.08 0.00 -0.04 7.38 7.69 2rocA12 PHE 299 HZ 0.21 -0.02 -0.00 -0.04 7.32 7.46 2rocA12 PHE 300 H -0.06 0.58 -0.01 -0.55 8.34 8.30 2rocA12 PHE 300 HA -0.51 0.05 0.50 -0.75 4.62 3.90 2rocA12 PHE 300 HB2 -0.73 0.29 0.11 -0.04 3.15 2.77 2rocA12 PHE 300 HB3 -0.45 -0.04 -0.09 -0.04 3.06 2.45 2rocA12 PHE 300 HD2 -0.10 0.01 -0.13 -0.04 7.28 7.02 2rocA12 PHE 300 HE2 0.43 -0.05 -0.07 -0.04 7.38 7.64 2rocA12 PHE 300 HZ 0.31 -0.10 -0.27 -0.04 7.32 7.22 2rocA12 HIS 301 H -0.07 0.50 -0.30 -0.55 8.41 8.00 2rocA12 HIS 301 HA -0.11 0.15 0.89 -0.75 4.63 4.80 2rocA12 HIS 301 HB2 -0.16 -0.10 -0.03 -0.04 3.26 2.93 2rocA12 HIS 301 HB3 -0.10 -0.02 0.13 -0.04 3.20 3.17 2rocA12 HIS 301 HD2 -0.06 0.09 -0.14 -0.04 6.97 6.81 2rocA12 HIS 301 HE1 -0.02 -0.01 -0.07 -0.04 7.75 7.60 2rocA12 VAL 302 H -0.02 0.18 -0.17 -0.55 8.24 7.69 2rocA12 VAL 302 HA 0.01 0.16 0.39 -0.75 4.13 3.94 2rocA12 VAL 302 HB -0.00 -0.07 0.11 -0.04 2.12 2.12 2rocA12 VAL 302 HG13 0.01 -0.01 -0.08 -0.04 0.97 0.85 2rocA12 VAL 302 HG23 -0.01 0.04 0.04 -0.04 0.95 0.97 2rocA12 GLN 303 H 0.05 0.15 -0.07 -0.55 8.47 8.06 2rocA12 GLN 303 HA -0.03 0.13 0.74 -0.75 4.36 4.45 2rocA12 GLN 303 HB2 -0.00 -0.01 -0.21 -0.04 2.15 1.89 2rocA12 GLN 303 HB3 0.00 -0.00 -0.02 -0.04 2.02 1.95 2rocA12 GLN 303 HG2 -0.01 -0.02 -0.03 -0.04 2.40 2.30 2rocA12 GLN 303 HG3 -0.02 0.03 0.02 -0.04 2.39 2.37 2rocA12 GLN 303 HE21 -0.04 -0.16 0.11 -0.04 6.97 6.85 2rocA12 GLN 303 HE22 -0.02 -0.01 0.06 -0.04 7.69 7.68 2rocA12 ASP 304 H -0.08 0.14 -0.04 -0.55 8.40 7.88 2rocA12 ASP 304 HA -0.03 0.20 0.54 -0.75 4.63 4.59 2rocA12 ASP 304 HB2 -0.57 0.10 -0.29 -0.04 2.71 1.91 2rocA12 ASP 304 HB3 -0.30 -0.17 0.14 -0.04 2.70 2.33 2rocA12 LEU 305 H -0.11 0.16 0.11 -0.55 8.37 7.98 2rocA12 LEU 305 HA -0.04 0.14 0.52 -0.75 4.35 4.22 2rocA12 LEU 305 HB2 -0.06 -0.01 0.09 -0.04 1.64 1.62 2rocA12 LEU 305 HB3 -0.03 0.01 -0.04 -0.04 1.64 1.54 2rocA12 LEU 305 HG -0.03 -0.03 0.06 -0.04 1.64 1.60 2rocA12 LEU 305 HD13 -0.02 0.02 -0.00 -0.04 0.93 0.89 2rocA12 LEU 305 HD23 -0.01 0.02 -0.02 -0.04 0.89 0.84 2rocA12 GLU 306 H -0.09 0.06 -0.05 -0.55 8.60 7.97 2rocA12 GLU 306 HA -0.06 0.04 0.33 -0.75 4.29 3.84 2rocA12 GLU 306 HB2 -0.04 0.14 -0.36 -0.04 2.09 1.79 2rocA12 GLU 306 HB3 -0.03 0.05 0.07 -0.04 1.99 2.04 2rocA12 GLU 306 HG2 -0.04 0.07 -0.03 -0.04 2.34 2.30 2rocA12 GLU 306 HG3 -0.05 0.02 -0.00 -0.04 2.34 2.26 2rocA12 GLY 307 H -0.03 0.28 0.36 -0.55 8.43 8.50 2rocA12 GLY 307 HA2 -0.02 0.12 0.55 -0.51 4.01 4.14 2rocA12 GLY 307 HA3 -0.02 0.01 0.34 -0.51 4.01 3.83 2rocA12 GLY 308 H -0.02 0.43 0.10 -0.55 8.43 8.39 2rocA12 GLY 308 HA2 -0.01 0.20 0.61 -0.51 4.01 4.30 2rocA12 GLY 308 HA3 -0.01 0.05 0.20 -0.51 4.01 3.74