============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 44 rings ring int. center anis. iso. PHE 25 1.000 20.272 8.269 -5.692 -99.200 -91.000 TYR 47 0.840 1.776 21.811 -5.221 -99.200 -91.000 HIS 56 0.900 1.068 19.541 7.536 -99.200 -91.000 PHE 64 1.000 24.346 22.888 -4.133 -99.200 -91.000 HIS 70 0.900 25.596 14.018 -4.597 -99.200 -91.000 TYR 73 0.840 20.844 11.539 -9.809 -99.200 -91.000 TRP 74 1.040 16.639 16.870 -1.968 -99.200 -91.000 TRP6 74 1.020 14.845 18.405 -2.052 -99.200 -91.000 TYR 76 0.840 13.514 12.048 -11.785 -99.200 -91.000 TYR 77 0.840 14.688 9.826 -7.604 -99.200 -91.000 HIS 79 0.900 10.075 20.702 -6.681 -99.200 -91.000 TYR 89 0.840 6.724 21.729 -2.359 -99.200 -91.000 TYR 92 0.840 13.244 29.298 0.586 -99.200 -91.000 PHE 102 1.000 28.568 22.328 3.553 -99.200 -91.000 PHE 112 1.000 13.806 30.097 11.680 -99.200 -91.000 TYR 119 0.840 3.801 31.518 2.481 -99.200 -91.000 TYR 121 0.840 8.255 29.207 3.507 -99.200 -91.000 PHE 124 1.000 11.192 27.521 9.106 -99.200 -91.000 PHE 126 1.000 16.038 23.194 9.751 -99.200 -91.000 HIS 137 0.900 2.129 5.730 2.732 -99.200 -91.000 TYR 140 0.840 11.138 14.796 3.120 -99.200 -91.000 PHE 143 1.000 4.641 14.426 11.960 -99.200 -91.000 HIS 148 0.900 16.526 11.091 12.637 -99.200 -91.000 PHE 156 1.000 24.681 6.375 8.931 -99.200 -91.000 PHE 158 1.000 17.894 0.206 3.767 -99.200 -91.000 TYR 162 0.840 24.144 8.598 17.710 -99.200 -91.000 TYR 165 0.840 22.351 10.190 12.802 -99.200 -91.000 PHE 166 1.000 16.538 16.123 15.204 -99.200 -91.000 PHE 177 1.000 15.925 27.399 13.623 -99.200 -91.000 PHE 183 1.000 19.049 23.589 13.468 -99.200 -91.000 TYR 187 0.840 29.071 21.628 16.804 -99.200 -91.000 TRP 188 1.040 33.436 27.320 11.817 -99.200 -91.000 TRP6 188 1.020 32.682 28.592 9.983 -99.200 -91.000 TRP 190 1.040 34.928 22.615 14.835 -99.200 -91.000 TRP6 190 1.020 37.220 22.409 14.297 -99.200 -91.000 PHE 198 1.000 18.891 13.768 21.612 -99.200 -91.000 PHE 203 1.000 18.945 23.166 29.587 -99.200 -91.000 HIS 220 0.900 25.212 9.113 1.166 -99.200 -91.000 HIS 223 0.900 30.955 14.339 -4.923 -99.200 -91.000 PHE 230 1.000 31.172 13.342 16.929 -99.200 -91.000 HIS 235 0.900 30.600 23.936 23.515 -99.200 -91.000 TYR 250 0.840 22.662 35.460 6.912 -99.200 -91.000 TYR 258 0.840 18.769 28.927 -10.544 -99.200 -91.000 TYR 261 0.840 17.688 25.149 -7.744 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fyaA1 GLY 121 HA2 -0.00 -0.02 0.14 -0.51 4.01 3.62 2fyaA1 GLY 121 HA3 -0.00 -0.04 0.20 -0.51 4.01 3.65 2fyaA1 ARG 122 H -0.00 0.10 0.09 -0.55 8.46 8.10 2fyaA1 ARG 122 HA -0.00 0.23 0.82 -0.75 4.34 4.63 2fyaA1 ARG 122 HB2 -0.00 -0.08 0.09 -0.04 1.90 1.87 2fyaA1 ARG 122 HB3 -0.00 0.01 0.05 -0.04 1.80 1.82 2fyaA1 ARG 122 HG2 -0.00 -0.03 0.01 -0.04 1.67 1.61 2fyaA1 ARG 122 HG3 -0.00 0.06 0.10 -0.04 1.67 1.78 2fyaA1 ARG 122 HD2 -0.00 0.01 -0.06 -0.04 3.22 3.12 2fyaA1 ARG 122 HD3 -0.00 -0.02 -0.19 -0.04 3.22 2.97 2fyaA1 GLY 123 H -0.00 0.18 0.14 -0.55 8.43 8.19 2fyaA1 GLY 123 HA2 -0.00 -0.06 0.33 -0.51 4.01 3.77 2fyaA1 GLY 123 HA3 -0.00 0.20 0.61 -0.51 4.01 4.32 2fyaA1 SER 124 H -0.00 0.07 0.14 -0.55 8.46 8.12 2fyaA1 SER 124 HA -0.00 0.06 0.51 -0.75 4.49 4.31 2fyaA1 SER 124 HB2 -0.00 -0.03 0.12 -0.04 3.95 4.00 2fyaA1 SER 124 HB3 -0.00 -0.01 0.11 -0.04 3.93 3.98 2fyaA1 ALA 125 H -0.01 0.24 0.22 -0.55 8.40 8.31 2fyaA1 ALA 125 HA -0.01 0.06 0.64 -0.75 4.34 4.28 2fyaA1 ALA 125 HB3 -0.00 0.04 -0.08 -0.04 1.41 1.33 2fyaA1 SER 126 H -0.01 0.10 0.11 -0.55 8.46 8.11 2fyaA1 SER 126 HA -0.01 0.05 0.53 -0.75 4.49 4.30 2fyaA1 SER 126 HB2 -0.01 -0.01 0.04 -0.04 3.95 3.93 2fyaA1 SER 126 HB3 -0.01 0.11 0.06 -0.04 3.93 4.04 2fyaA1 LEU 127 H -0.01 0.05 0.12 -0.55 8.37 7.98 2fyaA1 LEU 127 HA -0.01 0.11 0.46 -0.75 4.35 4.15 2fyaA1 LEU 127 HB2 -0.01 -0.10 -0.01 -0.04 1.64 1.48 2fyaA1 LEU 127 HB3 -0.01 0.14 -0.15 -0.04 1.64 1.57 2fyaA1 LEU 127 HG -0.01 -0.10 0.04 -0.04 1.64 1.53 2fyaA1 LEU 127 HD13 -0.02 -0.00 -0.13 -0.04 0.93 0.73 2fyaA1 LEU 127 HD23 -0.01 0.03 -0.01 -0.04 0.89 0.86 2fyaA1 PRO 128 HA -0.01 0.02 0.50 -0.51 4.44 4.44 2fyaA1 PRO 128 HB2 -0.00 0.12 0.08 -0.04 2.28 2.44 2fyaA1 PRO 128 HB3 -0.00 -0.02 0.13 -0.04 2.02 2.08 2fyaA1 PRO 128 HG2 -0.00 0.03 0.10 -0.04 2.03 2.12 2fyaA1 PRO 128 HG3 0.00 -0.01 0.11 -0.04 2.03 2.08 2fyaA1 PRO 128 HD2 -0.00 0.18 0.29 -0.04 3.68 4.10 2fyaA1 PRO 128 HD3 -0.00 0.12 0.22 -0.04 3.65 3.94 2fyaA1 ALA 129 H -0.01 0.04 0.15 -0.55 8.40 8.04 2fyaA1 ALA 129 HA -0.02 0.13 0.65 -0.75 4.34 4.36 2fyaA1 ALA 129 HB3 -0.02 -0.01 0.10 -0.04 1.41 1.44 2fyaA1 CYS 130 H -0.01 0.56 0.15 -0.55 8.50 8.65 2fyaA1 CYS 130 HA 0.01 0.05 0.41 -0.75 4.58 4.30 2fyaA1 CYS 130 HB2 0.03 -0.01 -0.01 -0.04 2.97 2.93 2fyaA1 CYS 130 HB3 0.04 0.04 -0.03 -0.04 2.97 2.99 2fyaA1 PRO 131 HA 0.02 0.02 0.36 -0.51 4.44 4.33 2fyaA1 PRO 131 HB2 0.02 0.08 0.02 -0.04 2.28 2.36 2fyaA1 PRO 131 HB3 0.02 -0.01 0.10 -0.04 2.02 2.09 2fyaA1 PRO 131 HG2 0.03 0.04 -0.08 -0.04 2.03 1.98 2fyaA1 PRO 131 HG3 0.02 -0.00 0.08 -0.04 2.03 2.09 2fyaA1 PRO 131 HD2 0.03 0.06 0.14 -0.04 3.68 3.86 2fyaA1 PRO 131 HD3 0.02 0.15 0.14 -0.04 3.65 3.91 2fyaA1 GLU 132 H 0.03 0.06 0.12 -0.55 8.60 8.26 2fyaA1 GLU 132 HA 0.05 0.07 0.35 -0.75 4.29 4.01 2fyaA1 GLU 132 HB2 0.03 -0.01 0.13 -0.04 2.09 2.20 2fyaA1 GLU 132 HB3 0.04 -0.05 0.11 -0.04 1.99 2.05 2fyaA1 GLU 132 HG2 0.05 -0.04 -0.03 -0.04 2.34 2.28 2fyaA1 GLU 132 HG3 0.07 0.04 -0.24 -0.04 2.34 2.16 2fyaA1 GLU 133 H 0.04 0.09 -0.20 -0.55 8.60 7.99 2fyaA1 GLU 133 HA 0.04 0.17 0.74 -0.75 4.29 4.48 2fyaA1 GLU 133 HB2 0.05 -0.04 -0.07 -0.04 2.09 1.99 2fyaA1 GLU 133 HB3 0.03 -0.05 -0.01 -0.04 1.99 1.92 2fyaA1 GLU 133 HG2 -0.03 0.18 -0.14 -0.04 2.34 2.32 2fyaA1 GLU 133 HG3 0.01 0.01 0.04 -0.04 2.34 2.36 2fyaA1 SER 134 H 0.00 0.14 0.05 -0.55 8.46 8.10 2fyaA1 SER 134 HA 0.02 0.13 0.42 -0.75 4.49 4.30 2fyaA1 SER 134 HB2 0.02 0.09 0.01 -0.04 3.95 4.03 2fyaA1 SER 134 HB3 -0.03 -0.06 0.15 -0.04 3.93 3.95 2fyaA1 PRO 135 HA -0.00 0.11 0.53 -0.51 4.44 4.57 2fyaA1 PRO 135 HB2 0.01 0.01 0.10 -0.04 2.28 2.36 2fyaA1 PRO 135 HB3 0.01 0.01 0.12 -0.04 2.02 2.12 2fyaA1 PRO 135 HG2 0.01 0.04 -0.01 -0.04 2.03 2.03 2fyaA1 PRO 135 HG3 0.01 0.02 0.07 -0.04 2.03 2.09 2fyaA1 PRO 135 HD2 0.02 0.10 0.24 -0.04 3.68 3.99 2fyaA1 PRO 135 HD3 0.01 0.18 0.22 -0.04 3.65 4.02 2fyaA1 LEU 136 H -0.01 0.09 -0.38 -0.55 8.37 7.52 2fyaA1 LEU 136 HA -0.01 0.16 0.59 -0.75 4.35 4.34 2fyaA1 LEU 136 HB2 -0.02 0.19 0.08 -0.04 1.64 1.85 2fyaA1 LEU 136 HB3 -0.02 -0.03 0.12 -0.04 1.64 1.67 2fyaA1 LEU 136 HG 0.01 -0.07 0.03 -0.04 1.64 1.57 2fyaA1 LEU 136 HD13 0.02 0.02 0.04 -0.04 0.93 0.97 2fyaA1 LEU 136 HD23 0.01 0.00 -0.08 -0.04 0.89 0.77 2fyaA1 LEU 137 H -0.07 0.17 -0.36 -0.55 8.37 7.56 2fyaA1 LEU 137 HA -0.09 0.02 0.28 -0.75 4.35 3.81 2fyaA1 LEU 137 HB2 -0.32 0.03 -0.05 -0.04 1.64 1.26 2fyaA1 LEU 137 HB3 -0.40 -0.17 -0.12 -0.04 1.64 0.91 2fyaA1 LEU 137 HG -0.14 0.12 -0.01 -0.04 1.64 1.58 2fyaA1 LEU 137 HD13 -0.35 -0.03 -0.04 -0.04 0.93 0.48 2fyaA1 LEU 137 HD23 -0.11 0.03 -0.18 -0.04 0.89 0.59 2fyaA1 VAL 138 H -0.02 0.07 0.15 -0.55 8.24 7.88 2fyaA1 VAL 138 HA 0.03 0.29 1.04 -0.75 4.13 4.74 2fyaA1 VAL 138 HB 0.01 -0.02 0.09 -0.04 2.12 2.16 2fyaA1 VAL 138 HG13 -0.01 0.03 -0.07 -0.04 0.97 0.88 2fyaA1 VAL 138 HG23 -0.01 0.01 -0.13 -0.04 0.95 0.79 2fyaA1 GLY 139 H 0.13 -0.07 -0.01 -0.55 8.43 7.93 2fyaA1 GLY 139 HA2 0.31 -0.11 0.28 -0.51 4.01 3.98 2fyaA1 GLY 139 HA3 0.08 0.23 0.65 -0.51 4.01 4.46 2fyaA1 PRO 140 HA -0.02 0.26 0.64 -0.51 4.44 4.81 2fyaA1 PRO 140 HB2 -0.04 0.01 -0.01 -0.04 2.28 2.20 2fyaA1 PRO 140 HB3 -0.05 -0.01 0.14 -0.04 2.02 2.06 2fyaA1 PRO 140 HG2 -0.02 0.05 0.08 -0.04 2.03 2.11 2fyaA1 PRO 140 HG3 -0.03 -0.01 0.09 -0.04 2.03 2.03 2fyaA1 PRO 140 HD2 -0.00 0.32 0.36 -0.04 3.68 4.31 2fyaA1 PRO 140 HD3 -0.05 0.04 0.22 -0.04 3.65 3.83 2fyaA1 MET 141 H -0.04 0.58 0.36 -0.55 8.47 8.82 2fyaA1 MET 141 HA -0.02 0.11 0.80 -0.75 4.52 4.65 2fyaA1 MET 141 HB2 -0.07 0.02 -0.09 -0.04 2.15 1.98 2fyaA1 MET 141 HB3 -0.03 0.00 -0.07 -0.04 2.03 1.89 2fyaA1 MET 141 HG2 -0.02 0.03 -0.18 -0.04 2.63 2.42 2fyaA1 MET 141 HG3 -0.02 0.11 -0.38 -0.04 2.56 2.22 2fyaA1 MET 141 HE3 -0.08 0.02 -0.46 -0.04 2.10 1.55 2fyaA1 LEU 142 H -0.02 0.18 0.11 -0.55 8.37 8.09 2fyaA1 LEU 142 HA -0.08 0.08 0.62 -0.75 4.35 4.23 2fyaA1 LEU 142 HB2 -0.03 0.02 0.05 -0.04 1.64 1.64 2fyaA1 LEU 142 HB3 -0.00 0.00 0.16 -0.04 1.64 1.76 2fyaA1 LEU 142 HG -0.06 -0.01 -0.28 -0.04 1.64 1.25 2fyaA1 LEU 142 HD13 -0.05 0.00 -0.02 -0.04 0.93 0.82 2fyaA1 LEU 142 HD23 -0.02 -0.00 -0.05 -0.04 0.89 0.78 2fyaA1 ILE 143 H -0.18 0.19 0.13 -0.55 8.25 7.84 2fyaA1 ILE 143 HA -0.54 0.19 0.79 -0.75 4.18 3.86 2fyaA1 ILE 143 HB -0.34 -0.06 0.10 -0.04 1.89 1.54 2fyaA1 ILE 143 HG12 -0.21 0.09 -0.13 -0.04 1.49 1.20 2fyaA1 ILE 143 HG13 -0.24 0.02 -0.25 -0.04 1.21 0.70 2fyaA1 ILE 143 HG23 -0.92 -0.01 -0.22 -0.04 0.93 -0.27 2fyaA1 ILE 143 HD13 -0.45 0.04 -0.29 -0.04 0.88 0.14 2fyaA1 GLU 144 H -0.19 0.29 0.14 -0.55 8.60 8.29 2fyaA1 GLU 144 HA -0.59 0.19 0.89 -0.75 4.29 4.02 2fyaA1 GLU 144 HB2 -0.14 -0.09 0.03 -0.04 2.09 1.85 2fyaA1 GLU 144 HB3 -0.15 0.07 -0.16 -0.04 1.99 1.70 2fyaA1 GLU 144 HG2 0.02 0.07 0.00 -0.04 2.34 2.39 2fyaA1 GLU 144 HG3 -0.02 -0.09 -0.12 -0.04 2.34 2.07 2fyaA1 PHE 145 H -0.28 0.18 0.06 -0.55 8.34 7.74 2fyaA1 PHE 145 HA -0.81 0.24 0.87 -0.75 4.62 4.17 2fyaA1 PHE 145 HB2 -0.26 0.00 0.12 -0.04 3.15 2.97 2fyaA1 PHE 145 HB3 -0.67 0.01 0.16 -0.04 3.06 2.52 2fyaA1 PHE 145 HD2 -0.59 0.04 -0.08 -0.04 7.28 6.60 2fyaA1 PHE 145 HE2 -0.17 0.04 -0.27 -0.04 7.38 6.95 2fyaA1 PHE 145 HZ -0.22 0.02 -0.30 -0.04 7.32 6.78 2fyaA1 ASN 146 H -0.01 0.13 -0.17 -0.55 8.53 7.93 2fyaA1 ASN 146 HA 0.10 0.27 1.00 -0.75 4.76 5.38 2fyaA1 ASN 146 HB2 0.03 0.03 0.15 -0.04 2.88 3.05 2fyaA1 ASN 146 HB3 0.02 -0.02 -0.06 -0.04 2.79 2.68 2fyaA1 ASN 146 HD21 -0.01 0.02 -0.05 -0.04 7.03 6.94 2fyaA1 ASN 146 HD22 -0.00 0.01 -0.02 -0.04 7.74 7.69 2fyaA1 MET 147 H 0.19 0.16 -0.08 -0.55 8.47 8.19 2fyaA1 MET 147 HA 0.05 0.22 0.88 -0.75 4.52 4.91 2fyaA1 MET 147 HB2 -0.01 0.05 0.11 -0.04 2.15 2.27 2fyaA1 MET 147 HB3 0.02 -0.05 -0.11 -0.04 2.03 1.85 2fyaA1 MET 147 HG2 -0.07 0.18 -0.25 -0.04 2.63 2.45 2fyaA1 MET 147 HG3 -0.05 0.01 -0.05 -0.04 2.56 2.42 2fyaA1 MET 147 HE3 -0.13 0.04 -0.04 -0.04 2.10 1.93 2fyaA1 PRO 148 HA -0.06 0.07 0.60 -0.51 4.44 4.54 2fyaA1 PRO 148 HB2 -0.05 0.01 -0.07 -0.04 2.28 2.13 2fyaA1 PRO 148 HB3 -0.03 0.02 0.06 -0.04 2.02 2.03 2fyaA1 PRO 148 HG2 -0.03 0.02 0.06 -0.04 2.03 2.04 2fyaA1 PRO 148 HG3 -0.01 0.04 0.04 -0.04 2.03 2.06 2fyaA1 PRO 148 HD2 0.00 0.11 0.22 -0.04 3.68 3.97 2fyaA1 PRO 148 HD3 0.01 0.15 0.03 -0.04 3.65 3.80 2fyaA1 VAL 149 H -0.16 0.20 0.17 -0.55 8.24 7.90 2fyaA1 VAL 149 HA -0.20 0.22 0.87 -0.75 4.13 4.27 2fyaA1 VAL 149 HB -0.26 -0.07 0.00 -0.04 2.12 1.75 2fyaA1 VAL 149 HG13 -0.08 0.02 -0.21 -0.04 0.97 0.66 2fyaA1 VAL 149 HG23 -0.39 0.05 -0.23 -0.04 0.95 0.34 2fyaA1 ASP 150 H -0.06 0.29 0.07 -0.55 8.40 8.15 2fyaA1 ASP 150 HA -0.03 0.17 0.89 -0.75 4.63 4.91 2fyaA1 ASP 150 HB2 -0.03 0.11 -0.03 -0.04 2.71 2.72 2fyaA1 ASP 150 HB3 -0.02 0.06 0.15 -0.04 2.70 2.84 2fyaA1 LEU 151 H -0.01 0.24 0.08 -0.55 8.37 8.14 2fyaA1 LEU 151 HA 0.04 0.12 0.37 -0.75 4.35 4.14 2fyaA1 LEU 151 HB2 0.02 0.00 0.06 -0.04 1.64 1.68 2fyaA1 LEU 151 HB3 0.07 0.05 0.04 -0.04 1.64 1.75 2fyaA1 LEU 151 HG 0.01 -0.01 0.01 -0.04 1.64 1.61 2fyaA1 LEU 151 HD13 0.08 0.01 -0.05 -0.04 0.93 0.93 2fyaA1 LEU 151 HD23 0.07 0.01 -0.06 -0.04 0.89 0.87 2fyaA1 GLU 152 H 0.01 0.07 -0.25 -0.55 8.60 7.88 2fyaA1 GLU 152 HA 0.01 0.15 0.52 -0.75 4.29 4.22 2fyaA1 GLU 152 HB2 0.00 -0.03 0.04 -0.04 2.09 2.06 2fyaA1 GLU 152 HB3 0.00 0.09 0.02 -0.04 1.99 2.06 2fyaA1 GLU 152 HG2 0.01 0.05 0.02 -0.04 2.34 2.38 2fyaA1 GLU 152 HG3 0.00 -0.09 0.03 -0.04 2.34 2.24 2fyaA1 LEU 153 H 0.01 0.12 -0.19 -0.55 8.37 7.75 2fyaA1 LEU 153 HA 0.01 0.10 0.43 -0.75 4.35 4.14 2fyaA1 LEU 153 HB2 0.00 -0.09 0.11 -0.04 1.64 1.62 2fyaA1 LEU 153 HB3 0.02 0.10 0.12 -0.04 1.64 1.84 2fyaA1 LEU 153 HG 0.01 0.01 0.02 -0.04 1.64 1.64 2fyaA1 LEU 153 HD13 0.00 -0.01 0.00 -0.04 0.93 0.88 2fyaA1 LEU 153 HD23 0.04 0.01 -0.12 -0.04 0.89 0.78 2fyaA1 VAL 154 H 0.04 0.30 -0.08 -0.55 8.24 7.94 2fyaA1 VAL 154 HA 0.05 0.10 0.37 -0.75 4.13 3.90 2fyaA1 VAL 154 HB 0.07 -0.01 0.07 -0.04 2.12 2.20 2fyaA1 VAL 154 HG13 0.05 0.03 -0.16 -0.04 0.97 0.85 2fyaA1 VAL 154 HG23 0.18 0.04 -0.03 -0.04 0.95 1.10 2fyaA1 ALA 155 H 0.01 0.38 -0.34 -0.55 8.40 7.91 2fyaA1 ALA 155 HA -0.04 0.11 0.25 -0.75 4.34 3.91 2fyaA1 ALA 155 HB3 -0.00 0.01 0.06 -0.04 1.41 1.44 2fyaA1 LYS 156 H -0.00 0.34 -0.25 -0.55 8.42 7.96 2fyaA1 LYS 156 HA -0.01 0.05 0.38 -0.75 4.32 3.98 2fyaA1 LYS 156 HB2 0.00 0.04 0.14 -0.04 1.87 2.00 2fyaA1 LYS 156 HB3 -0.00 -0.04 0.05 -0.04 1.79 1.76 2fyaA1 LYS 156 HG2 -0.00 -0.02 0.02 -0.04 1.46 1.42 2fyaA1 LYS 156 HG3 -0.00 0.22 0.10 -0.04 1.46 1.73 2fyaA1 LYS 156 HD2 0.00 -0.04 -0.02 -0.04 1.69 1.59 2fyaA1 LYS 156 HD3 -0.00 -0.00 0.01 -0.04 1.68 1.64 2fyaA1 LYS 156 HE2 -0.00 -0.03 -0.02 -0.04 2.99 2.90 2fyaA1 LYS 156 HE3 -0.00 0.01 -0.01 -0.04 2.99 2.95 2fyaA1 GLN 157 H -0.01 0.41 -0.39 -0.55 8.47 7.94 2fyaA1 GLN 157 HA -0.02 0.03 0.61 -0.75 4.36 4.23 2fyaA1 GLN 157 HB2 -0.02 0.08 0.10 -0.04 2.15 2.27 2fyaA1 GLN 157 HB3 -0.03 -0.06 0.11 -0.04 2.02 2.00 2fyaA1 GLN 157 HG2 0.00 -0.06 -0.01 -0.04 2.40 2.29 2fyaA1 GLN 157 HG3 0.01 0.31 0.01 -0.04 2.39 2.68 2fyaA1 GLN 157 HE21 0.06 -0.04 -0.02 -0.04 6.97 6.93 2fyaA1 GLN 157 HE22 0.02 -0.01 -0.02 -0.04 7.69 7.63 2fyaA1 ASN 158 H -0.04 0.34 -0.56 -0.55 8.53 7.73 2fyaA1 ASN 158 HA -0.06 0.09 0.77 -0.75 4.76 4.81 2fyaA1 ASN 158 HB2 -0.11 0.04 0.10 -0.04 2.88 2.86 2fyaA1 ASN 158 HB3 -0.12 -0.10 0.10 -0.04 2.79 2.64 2fyaA1 ASN 158 HD21 -0.09 -0.03 -0.09 -0.04 7.03 6.77 2fyaA1 ASN 158 HD22 -0.05 0.38 -0.05 -0.04 7.74 7.98 2fyaA1 PRO 159 HA -0.02 0.13 0.42 -0.51 4.44 4.46 2fyaA1 PRO 159 HB2 -0.00 -0.04 0.01 -0.04 2.28 2.21 2fyaA1 PRO 159 HB3 -0.01 0.05 0.12 -0.04 2.02 2.15 2fyaA1 PRO 159 HG2 0.00 -0.04 -0.01 -0.04 2.03 1.94 2fyaA1 PRO 159 HG3 -0.01 0.01 0.02 -0.04 2.03 2.01 2fyaA1 PRO 159 HD2 -0.02 0.12 -0.10 -0.04 3.68 3.63 2fyaA1 PRO 159 HD3 -0.02 0.32 -0.33 -0.04 3.65 3.58 2fyaA1 ASN 160 H 0.01 0.06 -0.41 -0.55 8.53 7.64 2fyaA1 ASN 160 HA 0.04 0.11 0.52 -0.75 4.76 4.68 2fyaA1 ASN 160 HB2 0.15 0.00 -0.01 -0.04 2.88 2.98 2fyaA1 ASN 160 HB3 0.27 0.01 0.10 -0.04 2.79 3.12 2fyaA1 ASN 160 HD21 0.06 -0.03 -0.01 -0.04 7.03 7.01 2fyaA1 ASN 160 HD22 0.11 0.02 -0.01 -0.04 7.74 7.82 2fyaA1 VAL 161 H -0.02 0.45 -0.27 -0.55 8.24 7.85 2fyaA1 VAL 161 HA 0.06 0.12 0.63 -0.75 4.13 4.18 2fyaA1 VAL 161 HB -0.16 0.09 0.14 -0.04 2.12 2.15 2fyaA1 VAL 161 HG13 -0.18 0.02 -0.16 -0.04 0.97 0.60 2fyaA1 VAL 161 HG23 -0.18 -0.04 -0.07 -0.04 0.95 0.62 2fyaA1 LYS 162 H -0.03 0.78 0.38 -0.55 8.42 8.99 2fyaA1 LYS 162 HA -0.03 0.09 0.61 -0.75 4.32 4.24 2fyaA1 LYS 162 HB2 -0.07 0.03 0.09 -0.04 1.87 1.88 2fyaA1 LYS 162 HB3 -0.05 -0.14 0.14 -0.04 1.79 1.70 2fyaA1 LYS 162 HG2 -0.04 -0.04 0.02 -0.04 1.46 1.35 2fyaA1 LYS 162 HG3 -0.05 0.18 0.09 -0.04 1.46 1.64 2fyaA1 LYS 162 HD2 -0.09 0.00 0.01 -0.04 1.69 1.57 2fyaA1 LYS 162 HD3 -0.10 0.00 -0.03 -0.04 1.68 1.51 2fyaA1 LYS 162 HE2 -0.05 -0.03 0.02 -0.04 2.99 2.89 2fyaA1 LYS 162 HE3 -0.07 -0.02 -0.00 -0.04 2.99 2.85 2fyaA1 MET 163 H -0.04 0.06 0.15 -0.55 8.47 8.10 2fyaA1 MET 163 HA -0.03 0.01 0.31 -0.75 4.52 4.05 2fyaA1 MET 163 HB2 -0.04 -0.00 0.11 -0.04 2.15 2.18 2fyaA1 MET 163 HB3 -0.05 0.00 0.08 -0.04 2.03 2.03 2fyaA1 MET 163 HG2 -0.05 -0.02 -0.06 -0.04 2.63 2.45 2fyaA1 MET 163 HG3 -0.07 0.02 -0.31 -0.04 2.56 2.16 2fyaA1 MET 163 HE3 -0.03 -0.01 -0.01 -0.04 2.10 2.02 2fyaA1 GLY 164 H -0.05 0.47 0.03 -0.55 8.43 8.34 2fyaA1 GLY 164 HA2 -0.09 -0.05 0.15 -0.51 4.01 3.50 2fyaA1 GLY 164 HA3 -0.08 0.09 0.52 -0.51 4.01 4.03 2fyaA1 GLY 165 H -0.00 0.54 -0.16 -0.55 8.43 8.26 2fyaA1 GLY 165 HA2 0.10 0.09 0.20 -0.51 4.01 3.89 2fyaA1 GLY 165 HA3 0.20 0.02 0.07 -0.51 4.01 3.79 2fyaA1 ARG 166 H -0.04 0.46 -0.08 -0.55 8.46 8.25 2fyaA1 ARG 166 HA -0.14 0.34 1.03 -0.75 4.34 4.81 2fyaA1 ARG 166 HB2 -0.09 -0.03 -0.03 -0.04 1.90 1.71 2fyaA1 ARG 166 HB3 -0.15 -0.00 -0.07 -0.04 1.80 1.54 2fyaA1 ARG 166 HG2 -0.06 -0.03 -0.38 -0.04 1.67 1.16 2fyaA1 ARG 166 HG3 -0.08 -0.02 -0.10 -0.04 1.67 1.43 2fyaA1 ARG 166 HD2 0.00 0.23 0.09 -0.04 3.22 3.50 2fyaA1 ARG 166 HD3 0.10 -0.08 -0.10 -0.04 3.22 3.09 2fyaA1 TYR 167 H -0.37 0.66 0.35 -0.55 8.29 8.38 2fyaA1 TYR 167 HA -0.20 0.13 0.78 -0.75 4.56 4.52 2fyaA1 TYR 167 HB2 -0.26 0.02 -0.19 -0.04 3.06 2.59 2fyaA1 TYR 167 HB3 -1.00 -0.04 -0.09 -0.04 2.98 1.81 2fyaA1 TYR 167 HD2 0.04 0.15 -0.25 -0.04 7.15 7.05 2fyaA1 TYR 167 HE2 0.05 -0.03 -0.08 -0.04 6.85 6.75 2fyaA1 ALA 168 H -1.04 0.33 0.22 -0.55 8.40 7.37 2fyaA1 ALA 168 HA -0.23 0.30 0.60 -0.75 4.34 4.26 2fyaA1 ALA 168 HB3 -0.19 -0.00 0.07 -0.04 1.41 1.24 2fyaA1 PRO 169 HA -0.06 -0.01 0.45 -0.51 4.44 4.31 2fyaA1 PRO 169 HB2 -0.01 0.21 0.01 -0.04 2.28 2.45 2fyaA1 PRO 169 HB3 0.05 -0.08 0.11 -0.04 2.02 2.06 2fyaA1 PRO 169 HG2 0.08 0.14 -0.02 -0.04 2.03 2.18 2fyaA1 PRO 169 HG3 0.19 -0.02 0.00 -0.04 2.03 2.16 2fyaA1 PRO 169 HD2 -0.03 0.02 0.08 -0.04 3.68 3.72 2fyaA1 PRO 169 HD3 0.06 0.37 -0.19 -0.04 3.65 3.85 2fyaA1 ARG 170 H -0.01 0.04 0.24 -0.55 8.46 8.17 2fyaA1 ARG 170 HA -0.07 0.24 0.79 -0.75 4.34 4.54 2fyaA1 ARG 170 HB2 -0.02 0.02 0.15 -0.04 1.90 2.01 2fyaA1 ARG 170 HB3 -0.01 -0.04 0.09 -0.04 1.80 1.81 2fyaA1 ARG 170 HG2 -0.02 -0.04 0.02 -0.04 1.67 1.60 2fyaA1 ARG 170 HG3 -0.03 0.00 0.04 -0.04 1.67 1.65 2fyaA1 ARG 170 HD2 -0.04 -0.02 0.04 -0.04 3.22 3.16 2fyaA1 ARG 170 HD3 -0.04 -0.04 0.05 -0.04 3.22 3.15 2fyaA1 ASP 171 H 0.00 -0.02 0.09 -0.55 8.40 7.93 2fyaA1 ASP 171 HA -0.01 0.23 0.77 -0.75 4.63 4.87 2fyaA1 ASP 171 HB2 0.01 -0.00 0.06 -0.04 2.71 2.73 2fyaA1 ASP 171 HB3 0.00 0.02 0.15 -0.04 2.70 2.83 2fyaA1 CYS 172 H -0.01 0.19 -0.22 -0.55 8.50 7.91 2fyaA1 CYS 172 HA -0.01 0.27 0.53 -0.75 4.58 4.62 2fyaA1 CYS 172 HB2 0.00 0.07 -0.44 -0.04 2.97 2.57 2fyaA1 CYS 172 HB3 0.01 0.05 -0.27 -0.04 2.97 2.71 2fyaA1 VAL 173 H -0.01 0.59 0.17 -0.55 8.24 8.45 2fyaA1 VAL 173 HA -0.02 0.17 0.86 -0.75 4.13 4.39 2fyaA1 VAL 173 HB -0.02 -0.02 -0.01 -0.04 2.12 2.03 2fyaA1 VAL 173 HG13 -0.02 -0.00 -0.15 -0.04 0.97 0.75 2fyaA1 VAL 173 HG23 -0.02 0.00 -0.18 -0.04 0.95 0.71 2fyaA1 SER 174 H 0.00 0.19 0.13 -0.55 8.46 8.24 2fyaA1 SER 174 HA -0.03 0.17 0.85 -0.75 4.49 4.72 2fyaA1 SER 174 HB2 0.08 0.32 0.18 -0.04 3.95 4.48 2fyaA1 SER 174 HB3 0.06 -0.04 0.15 -0.04 3.93 4.06 2fyaA1 PRO 175 HA -0.11 0.12 0.58 -0.51 4.44 4.53 2fyaA1 PRO 175 HB2 -0.22 -0.02 0.09 -0.04 2.28 2.09 2fyaA1 PRO 175 HB3 -0.15 0.02 0.08 -0.04 2.02 1.93 2fyaA1 PRO 175 HG2 -1.18 0.02 -0.04 -0.04 2.03 0.79 2fyaA1 PRO 175 HG3 -0.31 0.05 0.04 -0.04 2.03 1.77 2fyaA1 PRO 175 HD2 -0.28 0.16 0.24 -0.04 3.68 3.75 2fyaA1 PRO 175 HD3 -0.15 0.19 0.21 -0.04 3.65 3.86 2fyaA1 HIS 176 H -0.19 0.11 -0.34 -0.55 8.41 7.45 2fyaA1 HIS 176 HA 0.01 0.08 0.74 -0.75 4.63 4.70 2fyaA1 HIS 176 HB2 0.05 0.01 0.18 -0.04 3.26 3.47 2fyaA1 HIS 176 HB3 0.03 -0.03 0.01 -0.04 3.20 3.16 2fyaA1 HIS 176 HD2 0.01 0.14 -0.02 -0.04 6.97 7.06 2fyaA1 HIS 176 HE1 -0.16 0.02 -0.05 -0.04 7.75 7.51 2fyaA1 LYS 177 H 0.08 0.22 0.08 -0.55 8.42 8.25 2fyaA1 LYS 177 HA 0.22 0.37 0.83 -0.75 4.32 4.99 2fyaA1 LYS 177 HB2 0.04 -0.21 0.32 -0.04 1.87 1.98 2fyaA1 LYS 177 HB3 0.12 0.04 0.08 -0.04 1.79 1.99 2fyaA1 LYS 177 HG2 0.11 0.07 -0.09 -0.04 1.46 1.52 2fyaA1 LYS 177 HG3 0.02 0.03 -0.13 -0.04 1.46 1.34 2fyaA1 LYS 177 HD2 -0.17 -0.01 -0.03 -0.04 1.69 1.43 2fyaA1 LYS 177 HD3 -0.04 -0.01 -0.01 -0.04 1.68 1.58 2fyaA1 LYS 177 HE2 -0.06 -0.04 0.04 -0.04 2.99 2.88 2fyaA1 LYS 177 HE3 -0.10 -0.06 0.11 -0.04 2.99 2.90 2fyaA1 VAL 178 H 0.25 0.73 0.20 -0.55 8.24 8.87 2fyaA1 VAL 178 HA -0.11 0.27 1.01 -0.75 4.13 4.55 2fyaA1 VAL 178 HB 0.14 -0.02 -0.02 -0.04 2.12 2.17 2fyaA1 VAL 178 HG13 -0.03 0.02 -0.30 -0.04 0.97 0.62 2fyaA1 VAL 178 HG23 0.11 0.05 -0.22 -0.04 0.95 0.86 2fyaA1 ALA 179 H -0.63 0.54 0.42 -0.55 8.40 8.19 2fyaA1 ALA 179 HA -0.43 0.20 0.95 -0.75 4.34 4.30 2fyaA1 ALA 179 HB3 -0.96 -0.01 0.08 -0.04 1.41 0.47 2fyaA1 ILE 180 H 0.09 0.81 0.39 -0.55 8.25 8.99 2fyaA1 ILE 180 HA -0.02 0.15 1.01 -0.75 4.18 4.57 2fyaA1 ILE 180 HB 0.17 0.00 0.22 -0.04 1.89 2.24 2fyaA1 ILE 180 HG12 0.13 -0.02 -0.08 -0.04 1.49 1.48 2fyaA1 ILE 180 HG13 0.10 -0.01 -0.24 -0.04 1.21 1.01 2fyaA1 ILE 180 HG23 0.26 -0.02 -0.11 -0.04 0.93 1.01 2fyaA1 ILE 180 HD13 0.10 0.01 -0.07 -0.04 0.88 0.88 2fyaA1 ILE 181 H -0.07 0.85 0.41 -0.55 8.25 8.89 2fyaA1 ILE 181 HA 0.07 0.21 0.96 -0.75 4.18 4.66 2fyaA1 ILE 181 HB 0.15 -0.04 0.21 -0.04 1.89 2.17 2fyaA1 ILE 181 HG12 -0.09 0.14 -0.12 -0.04 1.49 1.39 2fyaA1 ILE 181 HG13 0.11 -0.05 -0.20 -0.04 1.21 1.03 2fyaA1 ILE 181 HG23 0.16 -0.01 -0.11 -0.04 0.93 0.93 2fyaA1 ILE 181 HD13 -0.04 0.01 -0.33 -0.04 0.88 0.48 2fyaA1 ILE 182 H -0.02 0.76 0.42 -0.55 8.25 8.86 2fyaA1 ILE 182 HA -0.03 0.38 1.13 -0.75 4.18 4.90 2fyaA1 ILE 182 HB -0.29 -0.10 0.18 -0.04 1.89 1.64 2fyaA1 ILE 182 HG12 -0.61 0.18 -0.16 -0.04 1.49 0.86 2fyaA1 ILE 182 HG13 -0.41 -0.06 -0.40 -0.04 1.21 0.30 2fyaA1 ILE 182 HG23 -0.21 0.02 -0.13 -0.04 0.93 0.57 2fyaA1 ILE 182 HD13 -1.62 -0.02 -0.11 -0.04 0.88 -0.92 2fyaA1 PRO 183 HA 0.12 0.14 0.59 -0.51 4.44 4.79 2fyaA1 PRO 183 HB2 0.21 -0.06 0.03 -0.04 2.28 2.43 2fyaA1 PRO 183 HB3 0.05 0.07 0.11 -0.04 2.02 2.20 2fyaA1 PRO 183 HG2 0.20 -0.08 0.13 -0.04 2.03 2.24 2fyaA1 PRO 183 HG3 0.13 -0.01 0.02 -0.04 2.03 2.13 2fyaA1 PRO 183 HD2 0.07 0.33 0.24 -0.04 3.68 4.29 2fyaA1 PRO 183 HD3 0.12 0.19 0.10 -0.04 3.65 4.02 2fyaA1 PHE 184 H 0.32 0.52 0.38 -0.55 8.34 9.01 2fyaA1 PHE 184 HA 0.12 0.08 0.89 -0.75 4.62 4.95 2fyaA1 PHE 184 HB2 0.01 0.15 -0.54 -0.04 3.15 2.72 2fyaA1 PHE 184 HB3 0.07 0.02 -0.35 -0.04 3.06 2.75 2fyaA1 PHE 184 HD2 0.02 0.07 -0.17 -0.04 7.28 7.16 2fyaA1 PHE 184 HE2 0.01 0.14 -0.14 -0.04 7.38 7.34 2fyaA1 PHE 184 HZ -0.02 -0.04 -0.29 -0.04 7.32 6.93 2fyaA1 ARG 185 H -0.83 0.17 -0.01 -0.55 8.46 7.25 2fyaA1 ARG 185 HA -0.26 0.01 0.33 -0.75 4.34 3.66 2fyaA1 ARG 185 HB2 0.17 0.15 0.24 -0.04 1.90 2.42 2fyaA1 ARG 185 HB3 -0.18 -0.04 0.07 -0.04 1.80 1.60 2fyaA1 ARG 185 HG2 -0.12 -0.05 -0.19 -0.04 1.67 1.26 2fyaA1 ARG 185 HG3 -0.04 -0.04 0.10 -0.04 1.67 1.65 2fyaA1 ARG 185 HD2 0.02 0.09 0.04 -0.04 3.22 3.33 2fyaA1 ARG 185 HD3 0.10 0.24 0.07 -0.04 3.22 3.59 2fyaA1 ASN 186 H -0.43 0.15 0.07 -0.55 8.53 7.78 2fyaA1 ASN 186 HA -0.18 -0.02 0.37 -0.75 4.76 4.18 2fyaA1 ASN 186 HB2 -0.12 0.05 -0.06 -0.04 2.88 2.70 2fyaA1 ASN 186 HB3 -0.21 0.18 -0.09 -0.04 2.79 2.63 2fyaA1 ASN 186 HD21 -0.04 -0.00 0.05 -0.04 7.03 6.99 2fyaA1 ASN 186 HD22 -0.09 0.05 0.05 -0.04 7.74 7.71 2fyaA1 ARG 187 H -0.82 0.09 -0.20 -0.55 8.46 6.98 2fyaA1 ARG 187 HA -0.16 0.22 0.77 -0.75 4.34 4.42 2fyaA1 ARG 187 HB2 -0.17 -0.03 0.07 -0.04 1.90 1.73 2fyaA1 ARG 187 HB3 -0.14 -0.06 0.17 -0.04 1.80 1.73 2fyaA1 ARG 187 HG2 -0.40 0.32 -0.52 -0.04 1.67 1.03 2fyaA1 ARG 187 HG3 -0.37 -0.03 -0.08 -0.04 1.67 1.15 2fyaA1 ARG 187 HD2 -0.22 -0.03 0.02 -0.04 3.22 2.94 2fyaA1 ARG 187 HD3 -0.44 -0.05 0.09 -0.04 3.22 2.78 2fyaA1 GLN 188 H 0.06 0.22 -0.06 -0.55 8.47 8.14 2fyaA1 GLN 188 HA 0.26 0.09 0.36 -0.75 4.36 4.32 2fyaA1 GLN 188 HB2 0.13 0.00 0.09 -0.04 2.15 2.33 2fyaA1 GLN 188 HB3 0.05 0.04 0.04 -0.04 2.02 2.11 2fyaA1 GLN 188 HG2 0.03 0.06 -0.02 -0.04 2.40 2.43 2fyaA1 GLN 188 HG3 0.02 0.01 -0.10 -0.04 2.39 2.28 2fyaA1 GLN 188 HE21 0.05 0.06 -0.06 -0.04 6.97 6.99 2fyaA1 GLN 188 HE22 0.28 -0.10 -0.01 -0.04 7.69 7.81 2fyaA1 GLU 189 H 0.01 0.11 -0.13 -0.55 8.60 8.05 2fyaA1 GLU 189 HA -0.06 0.10 0.44 -0.75 4.29 4.01 2fyaA1 GLU 189 HB2 0.02 -0.02 0.06 -0.04 2.09 2.10 2fyaA1 GLU 189 HB3 0.04 0.11 -0.01 -0.04 1.99 2.09 2fyaA1 GLU 189 HG2 -0.02 -0.07 0.04 -0.04 2.34 2.25 2fyaA1 GLU 189 HG3 -0.02 0.07 0.02 -0.04 2.34 2.38 2fyaA1 HIS 190 H 0.14 0.06 -0.25 -0.55 8.41 7.82 2fyaA1 HIS 190 HA 0.21 0.10 0.44 -0.75 4.63 4.63 2fyaA1 HIS 190 HB2 0.13 0.05 0.11 -0.04 3.26 3.51 2fyaA1 HIS 190 HB3 0.11 0.11 -0.13 -0.04 3.20 3.24 2fyaA1 HIS 190 HD2 0.10 -0.06 -0.13 -0.04 6.97 6.83 2fyaA1 HIS 190 HE1 0.05 0.02 -0.20 -0.04 7.75 7.58 2fyaA1 LEU 191 H 0.25 0.42 -0.09 -0.55 8.37 8.40 2fyaA1 LEU 191 HA 0.13 0.09 0.34 -0.75 4.35 4.15 2fyaA1 LEU 191 HB2 -0.09 -0.03 0.05 -0.04 1.64 1.53 2fyaA1 LEU 191 HB3 -0.02 0.04 0.11 -0.04 1.64 1.72 2fyaA1 LEU 191 HG -0.35 0.00 -0.28 -0.04 1.64 0.96 2fyaA1 LEU 191 HD13 -0.44 0.01 -0.01 -0.04 0.93 0.45 2fyaA1 LEU 191 HD23 -0.94 -0.02 -0.10 -0.04 0.89 -0.21 2fyaA1 LYS 192 H 0.03 0.49 -0.26 -0.55 8.42 8.12 2fyaA1 LYS 192 HA 0.02 -0.01 0.43 -0.75 4.32 4.01 2fyaA1 LYS 192 HB2 -0.21 0.13 0.13 -0.04 1.87 1.88 2fyaA1 LYS 192 HB3 -0.11 -0.09 -0.02 -0.04 1.79 1.53 2fyaA1 LYS 192 HG2 -0.03 -0.09 0.00 -0.04 1.46 1.30 2fyaA1 LYS 192 HG3 -0.03 0.41 0.09 -0.04 1.46 1.88 2fyaA1 LYS 192 HD2 -0.11 0.01 0.02 -0.04 1.69 1.57 2fyaA1 LYS 192 HD3 -0.06 -0.02 0.00 -0.04 1.68 1.55 2fyaA1 LYS 192 HE2 -0.02 -0.08 -0.15 -0.04 2.99 2.70 2fyaA1 LYS 192 HE3 -0.03 0.01 -0.01 -0.04 2.99 2.92 2fyaA1 TYR 193 H 0.08 0.45 -0.13 -0.55 8.29 8.13 2fyaA1 TYR 193 HA 0.19 0.01 0.43 -0.75 4.56 4.43 2fyaA1 TYR 193 HB2 0.16 0.14 0.19 -0.04 3.06 3.51 2fyaA1 TYR 193 HB3 0.47 -0.02 -0.05 -0.04 2.98 3.34 2fyaA1 TYR 193 HD2 0.12 -0.03 0.00 -0.04 7.15 7.21 2fyaA1 TYR 193 HE2 0.07 0.00 -0.03 -0.04 6.85 6.85 2fyaA1 TRP 194 H 0.43 0.58 -0.10 -0.55 7.97 8.33 2fyaA1 TRP 194 HA 0.18 0.02 0.35 -0.75 4.62 4.41 2fyaA1 TRP 194 HB2 0.08 0.19 0.12 -0.04 3.23 3.58 2fyaA1 TRP 194 HB3 0.01 0.02 0.16 -0.04 3.23 3.37 2fyaA1 TRP 194 HD1 0.06 0.03 -0.09 -0.04 7.22 7.17 2fyaA1 TRP 194 HE1 0.09 0.06 -0.03 -0.04 10.20 10.28 2fyaA1 TRP 194 HE3 -0.09 0.03 -0.37 -0.04 7.59 7.12 2fyaA1 TRP 194 HZ2 0.06 -0.00 -0.09 -0.04 7.44 7.37 2fyaA1 TRP 194 HZ3 -0.22 0.04 -0.09 -0.04 7.13 6.82 2fyaA1 TRP 194 HH2 -0.12 0.02 -0.08 -0.04 7.19 6.97 2fyaA1 LEU 195 H 0.35 0.62 -0.09 -0.55 8.37 8.70 2fyaA1 LEU 195 HA 0.24 0.02 0.35 -0.75 4.35 4.21 2fyaA1 LEU 195 HB2 0.18 0.01 0.11 -0.04 1.64 1.90 2fyaA1 LEU 195 HB3 0.31 -0.02 -0.02 -0.04 1.64 1.86 2fyaA1 LEU 195 HG 0.16 0.12 0.04 -0.04 1.64 1.92 2fyaA1 LEU 195 HD13 -0.15 -0.06 -0.13 -0.04 0.93 0.55 2fyaA1 LEU 195 HD23 0.31 0.01 -0.04 -0.04 0.89 1.12 2fyaA1 TYR 196 H 0.21 0.49 -0.20 -0.55 8.29 8.24 2fyaA1 TYR 196 HA -0.06 -0.04 0.36 -0.75 4.56 4.07 2fyaA1 TYR 196 HB2 -0.07 -0.07 0.10 -0.04 3.06 2.98 2fyaA1 TYR 196 HB3 -0.14 0.12 0.19 -0.04 2.98 3.11 2fyaA1 TYR 196 HD2 -0.82 -0.02 -0.04 -0.04 7.15 6.23 2fyaA1 TYR 196 HE2 -0.32 -0.02 -0.02 -0.04 6.85 6.45 2fyaA1 TYR 197 H 0.06 0.55 -0.13 -0.55 8.29 8.23 2fyaA1 TYR 197 HA -0.29 0.09 0.64 -0.75 4.56 4.25 2fyaA1 TYR 197 HB2 -0.13 0.09 0.11 -0.04 3.06 3.08 2fyaA1 TYR 197 HB3 -0.19 -0.02 -0.04 -0.04 2.98 2.70 2fyaA1 TYR 197 HD2 0.10 0.09 -0.02 -0.04 7.15 7.27 2fyaA1 TYR 197 HE2 0.12 0.06 0.04 -0.04 6.85 7.02 2fyaA1 LEU 198 H -0.46 0.71 0.07 -0.55 8.37 8.14 2fyaA1 LEU 198 HA -0.50 0.06 0.57 -0.75 4.35 3.72 2fyaA1 LEU 198 HB2 -1.71 0.18 0.11 -0.04 1.64 0.18 2fyaA1 LEU 198 HB3 -1.05 -0.06 -0.05 -0.04 1.64 0.45 2fyaA1 LEU 198 HG -1.56 -0.02 -0.01 -0.04 1.64 0.02 2fyaA1 LEU 198 HD13 -0.86 -0.01 -0.01 -0.04 0.93 0.01 2fyaA1 LEU 198 HD23 -1.05 -0.00 0.03 -0.04 0.89 -0.18 2fyaA1 HIS 199 H -0.18 0.51 -0.05 -0.55 8.41 8.14 2fyaA1 HIS 199 HA -0.10 -0.01 0.34 -0.75 4.63 4.10 2fyaA1 HIS 199 HB2 -0.07 0.22 0.12 -0.04 3.26 3.50 2fyaA1 HIS 199 HB3 -0.04 -0.02 -0.06 -0.04 3.20 3.04 2fyaA1 HIS 199 HD2 0.12 -0.06 0.03 -0.04 6.97 7.02 2fyaA1 HIS 199 HE1 0.31 0.07 -0.07 -0.04 7.75 8.02 2fyaA1 PRO 200 HA -0.12 0.05 0.45 -0.51 4.44 4.31 2fyaA1 PRO 200 HB2 -0.16 0.06 0.02 -0.04 2.28 2.16 2fyaA1 PRO 200 HB3 -0.13 -0.01 0.06 -0.04 2.02 1.90 2fyaA1 PRO 200 HG2 -0.29 0.10 0.08 -0.04 2.03 1.88 2fyaA1 PRO 200 HG3 -0.15 0.00 0.01 -0.04 2.03 1.85 2fyaA1 PRO 200 HD2 -0.21 0.23 -0.35 -0.04 3.68 3.31 2fyaA1 PRO 200 HD3 -0.09 0.10 0.01 -0.04 3.65 3.63 2fyaA1 VAL 201 H -0.22 0.34 -0.27 -0.55 8.24 7.55 2fyaA1 VAL 201 HA -0.15 -0.02 0.39 -0.75 4.13 3.60 2fyaA1 VAL 201 HB -0.37 0.11 0.19 -0.04 2.12 2.00 2fyaA1 VAL 201 HG13 -0.28 -0.03 -0.15 -0.04 0.97 0.47 2fyaA1 VAL 201 HG23 -0.18 0.03 0.01 -0.04 0.95 0.77 2fyaA1 LEU 202 H -0.34 0.83 -0.00 -0.55 8.37 8.30 2fyaA1 LEU 202 HA -0.28 -0.01 0.37 -0.75 4.35 3.67 2fyaA1 LEU 202 HB2 -0.74 0.09 0.03 -0.04 1.64 0.98 2fyaA1 LEU 202 HB3 -1.28 -0.04 -0.05 -0.04 1.64 0.23 2fyaA1 LEU 202 HG -0.57 0.17 0.03 -0.04 1.64 1.23 2fyaA1 LEU 202 HD13 -0.56 -0.02 -0.13 -0.04 0.93 0.17 2fyaA1 LEU 202 HD23 -0.38 -0.02 -0.03 -0.04 0.89 0.41 2fyaA1 GLN 203 H -0.16 0.52 -0.29 -0.55 8.47 8.00 2fyaA1 GLN 203 HA -0.16 0.06 0.47 -0.75 4.36 3.97 2fyaA1 GLN 203 HB2 -0.21 0.15 0.13 -0.04 2.15 2.18 2fyaA1 GLN 203 HB3 -0.35 -0.08 -0.02 -0.04 2.02 1.53 2fyaA1 GLN 203 HG2 -1.98 -0.05 -0.07 -0.04 2.40 0.26 2fyaA1 GLN 203 HG3 -0.26 0.04 -0.03 -0.04 2.39 2.10 2fyaA1 GLN 203 HE21 -0.11 -0.06 -0.12 -0.04 6.97 6.63 2fyaA1 GLN 203 HE22 -0.06 0.29 -0.31 -0.04 7.69 7.58 2fyaA1 ARG 204 H -0.11 0.48 -0.16 -0.55 8.46 8.12 2fyaA1 ARG 204 HA -0.03 0.02 0.41 -0.75 4.34 3.99 2fyaA1 ARG 204 HB2 -0.08 0.09 0.10 -0.04 1.90 1.97 2fyaA1 ARG 204 HB3 -0.06 -0.11 -0.16 -0.04 1.80 1.43 2fyaA1 ARG 204 HG2 -0.05 -0.06 0.00 -0.04 1.67 1.52 2fyaA1 ARG 204 HG3 -0.08 0.23 0.05 -0.04 1.67 1.83 2fyaA1 ARG 204 HD2 -0.04 0.32 -0.00 -0.04 3.22 3.45 2fyaA1 ARG 204 HD3 -0.05 -0.05 -0.01 -0.04 3.22 3.07 2fyaA1 GLN 205 H -0.06 0.43 -0.38 -0.55 8.47 7.91 2fyaA1 GLN 205 HA -0.02 0.01 0.55 -0.75 4.36 4.15 2fyaA1 GLN 205 HB2 -0.05 0.09 0.05 -0.04 2.15 2.20 2fyaA1 GLN 205 HB3 -0.01 -0.09 0.08 -0.04 2.02 1.95 2fyaA1 GLN 205 HG2 -0.05 0.00 -0.02 -0.04 2.40 2.29 2fyaA1 GLN 205 HG3 -0.09 0.26 0.00 -0.04 2.39 2.51 2fyaA1 GLN 205 HE21 0.08 0.40 -0.13 -0.04 6.97 7.28 2fyaA1 GLN 205 HE22 -0.04 0.21 -0.06 -0.04 7.69 7.77 2fyaA1 GLN 206 H 0.08 0.39 -0.73 -0.55 8.47 7.66 2fyaA1 GLN 206 HA 0.23 0.07 0.29 -0.75 4.36 4.20 2fyaA1 GLN 206 HB2 0.10 0.11 -0.15 -0.04 2.15 2.17 2fyaA1 GLN 206 HB3 0.11 -0.10 0.12 -0.04 2.02 2.11 2fyaA1 GLN 206 HG2 0.09 0.01 0.01 -0.04 2.40 2.47 2fyaA1 GLN 206 HG3 0.05 0.13 -0.24 -0.04 2.39 2.29 2fyaA1 GLN 206 HE21 0.03 -0.02 0.03 -0.04 6.97 6.97 2fyaA1 GLN 206 HE22 0.05 -0.01 0.01 -0.04 7.69 7.71 2fyaA1 LEU 207 H 0.24 0.29 -0.17 -0.55 8.37 8.18 2fyaA1 LEU 207 HA 0.23 0.08 0.65 -0.75 4.35 4.56 2fyaA1 LEU 207 HB2 0.30 -0.02 -0.08 -0.04 1.64 1.81 2fyaA1 LEU 207 HB3 0.23 -0.02 -0.04 -0.04 1.64 1.77 2fyaA1 LEU 207 HG 0.06 0.03 -0.20 -0.04 1.64 1.49 2fyaA1 LEU 207 HD13 -0.02 -0.04 -0.05 -0.04 0.93 0.78 2fyaA1 LEU 207 HD23 0.05 -0.02 -0.14 -0.04 0.89 0.74 2fyaA1 ASP 208 H 0.22 0.61 0.30 -0.55 8.40 8.99 2fyaA1 ASP 208 HA 0.06 0.20 0.96 -0.75 4.63 5.09 2fyaA1 ASP 208 HB2 0.07 -0.06 0.16 -0.04 2.71 2.84 2fyaA1 ASP 208 HB3 0.15 0.04 0.29 -0.04 2.70 3.15 2fyaA1 TYR 209 H 0.05 0.65 0.25 -0.55 8.29 8.69 2fyaA1 TYR 209 HA 0.22 0.30 1.18 -0.75 4.56 5.51 2fyaA1 TYR 209 HB2 0.12 0.01 0.08 -0.04 3.06 3.22 2fyaA1 TYR 209 HB3 0.14 -0.10 -0.24 -0.04 2.98 2.74 2fyaA1 TYR 209 HD2 0.18 0.05 -0.29 -0.04 7.15 7.05 2fyaA1 TYR 209 HE2 0.08 0.00 -0.25 -0.04 6.85 6.64 2fyaA1 GLY 210 H 0.28 0.50 0.46 -0.55 8.43 9.12 2fyaA1 GLY 210 HA2 0.08 0.38 0.76 -0.51 4.01 4.73 2fyaA1 GLY 210 HA3 0.22 -0.03 0.34 -0.51 4.01 4.02 2fyaA1 ILE 211 H 0.02 0.45 0.28 -0.55 8.25 8.45 2fyaA1 ILE 211 HA 0.10 0.14 1.03 -0.75 4.18 4.70 2fyaA1 ILE 211 HB 0.17 -0.01 0.31 -0.04 1.89 2.31 2fyaA1 ILE 211 HG12 0.39 0.21 0.09 -0.04 1.49 2.14 2fyaA1 ILE 211 HG13 0.20 0.02 0.07 -0.04 1.21 1.47 2fyaA1 ILE 211 HG23 -0.06 -0.03 -0.07 -0.04 0.93 0.72 2fyaA1 ILE 211 HD13 0.31 -0.01 -0.14 -0.04 0.88 1.00 2fyaA1 TYR 212 H 0.10 0.81 0.41 -0.55 8.29 9.06 2fyaA1 TYR 212 HA 0.05 0.24 1.10 -0.75 4.56 5.20 2fyaA1 TYR 212 HB2 -0.02 0.01 0.13 -0.04 3.06 3.13 2fyaA1 TYR 212 HB3 0.01 -0.07 -0.03 -0.04 2.98 2.85 2fyaA1 TYR 212 HD2 -0.03 0.00 -0.16 -0.04 7.15 6.93 2fyaA1 TYR 212 HE2 -0.04 0.00 -0.10 -0.04 6.85 6.67 2fyaA1 VAL 213 H 0.10 0.79 0.38 -0.55 8.24 8.96 2fyaA1 VAL 213 HA -0.10 0.21 0.90 -0.75 4.13 4.39 2fyaA1 VAL 213 HB 0.06 -0.04 0.21 -0.04 2.12 2.31 2fyaA1 VAL 213 HG13 -0.51 -0.03 -0.20 -0.04 0.97 0.19 2fyaA1 VAL 213 HG23 -0.39 0.01 -0.11 -0.04 0.95 0.42 2fyaA1 ILE 214 H 0.07 0.68 0.21 -0.55 8.25 8.65 2fyaA1 ILE 214 HA 0.09 0.20 0.87 -0.75 4.18 4.60 2fyaA1 ILE 214 HB 0.06 -0.13 0.14 -0.04 1.89 1.92 2fyaA1 ILE 214 HG12 0.08 0.03 -0.13 -0.04 1.49 1.42 2fyaA1 ILE 214 HG13 0.04 0.05 -0.05 -0.04 1.21 1.21 2fyaA1 ILE 214 HG23 -0.02 0.02 -0.05 -0.04 0.93 0.84 2fyaA1 ILE 214 HD13 0.08 0.01 -0.29 -0.04 0.88 0.64 2fyaA1 ASN 215 H 0.15 0.54 0.20 -0.55 8.53 8.87 2fyaA1 ASN 215 HA 0.33 0.17 0.62 -0.75 4.76 5.12 2fyaA1 ASN 215 HB2 0.31 -0.04 -0.11 -0.04 2.88 3.00 2fyaA1 ASN 215 HB3 0.19 -0.01 -0.01 -0.04 2.79 2.91 2fyaA1 ASN 215 HD21 0.16 -0.01 -0.12 -0.04 7.03 7.01 2fyaA1 ASN 215 HD22 0.16 -0.03 -0.12 -0.04 7.74 7.72 2fyaA1 GLN 216 H 0.19 0.60 0.43 -0.55 8.47 9.14 2fyaA1 GLN 216 HA 0.08 0.13 0.79 -0.75 4.36 4.60 2fyaA1 GLN 216 HB2 0.02 -0.08 0.17 -0.04 2.15 2.22 2fyaA1 GLN 216 HB3 0.19 -0.02 0.23 -0.04 2.02 2.37 2fyaA1 GLN 216 HG2 0.11 0.23 -0.18 -0.04 2.40 2.51 2fyaA1 GLN 216 HG3 0.06 -0.06 0.11 -0.04 2.39 2.46 2fyaA1 GLN 216 HE21 0.21 0.39 -0.14 -0.04 6.97 7.39 2fyaA1 GLN 216 HE22 0.16 0.00 -0.17 -0.04 7.69 7.64 2fyaA1 ALA 217 H 0.09 0.63 0.39 -0.55 8.40 8.96 2fyaA1 ALA 217 HA 0.08 0.02 0.48 -0.75 4.34 4.17 2fyaA1 ALA 217 HB3 0.07 -0.04 -0.05 -0.04 1.41 1.36 2fyaA1 GLY 218 H 0.05 0.05 0.15 -0.55 8.43 8.14 2fyaA1 GLY 218 HA2 0.04 -0.00 0.35 -0.51 4.01 3.89 2fyaA1 GLY 218 HA3 0.05 0.08 0.60 -0.51 4.01 4.22 2fyaA1 ASP 219 H 0.02 0.06 0.16 -0.55 8.40 8.09 2fyaA1 ASP 219 HA 0.02 0.25 0.87 -0.75 4.63 5.02 2fyaA1 ASP 219 HB2 0.01 -0.02 0.02 -0.04 2.71 2.67 2fyaA1 ASP 219 HB3 0.00 0.02 0.13 -0.04 2.70 2.82 2fyaA1 THR 220 H 0.04 0.01 0.02 -0.55 8.28 7.79 2fyaA1 THR 220 HA -0.01 0.05 0.44 -0.75 4.39 4.12 2fyaA1 THR 220 HB -0.08 -0.04 0.15 -0.04 4.32 4.31 2fyaA1 THR 220 HG23 0.01 -0.01 0.04 -0.04 1.22 1.22 2fyaA1 ILE 221 H -0.02 0.06 0.14 -0.55 8.25 7.88 2fyaA1 ILE 221 HA 0.07 0.01 0.37 -0.75 4.18 3.87 2fyaA1 ILE 221 HB -0.05 0.00 0.14 -0.04 1.89 1.93 2fyaA1 ILE 221 HG12 -0.14 0.19 -0.21 -0.04 1.49 1.29 2fyaA1 ILE 221 HG13 0.07 0.14 -0.28 -0.04 1.21 1.10 2fyaA1 ILE 221 HG23 0.11 -0.01 0.01 -0.04 0.93 1.01 2fyaA1 ILE 221 HD13 -0.02 -0.03 0.04 -0.04 0.88 0.83 2fyaA1 PHE 222 H 0.21 0.06 0.15 -0.55 8.34 8.21 2fyaA1 PHE 222 HA 0.04 0.13 0.42 -0.75 4.62 4.46 2fyaA1 PHE 222 HB2 -0.02 0.10 0.11 -0.04 3.15 3.29 2fyaA1 PHE 222 HB3 -0.02 -0.07 0.08 -0.04 3.06 3.00 2fyaA1 PHE 222 HD2 -0.02 0.02 -0.08 -0.04 7.28 7.15 2fyaA1 PHE 222 HE2 -0.01 0.04 -0.18 -0.04 7.38 7.18 2fyaA1 PHE 222 HZ 0.01 0.02 -0.35 -0.04 7.32 6.96 2fyaA1 ASN 223 H -0.67 0.22 0.02 -0.55 8.53 7.55 2fyaA1 ASN 223 HA -0.33 0.15 0.91 -0.75 4.76 4.75 2fyaA1 ASN 223 HB2 -0.67 0.18 -0.17 -0.04 2.88 2.18 2fyaA1 ASN 223 HB3 -0.52 0.00 0.15 -0.04 2.79 2.38 2fyaA1 ASN 223 HD21 -1.41 0.27 -0.20 -0.04 7.03 5.65 2fyaA1 ASN 223 HD22 -3.55 0.07 -0.15 -0.04 7.74 4.08 2fyaA1 ARG 224 H -0.22 0.19 0.02 -0.55 8.46 7.89 2fyaA1 ARG 224 HA -0.36 0.10 0.40 -0.75 4.34 3.72 2fyaA1 ARG 224 HB2 0.17 0.05 0.10 -0.04 1.90 2.18 2fyaA1 ARG 224 HB3 -0.04 -0.10 0.15 -0.04 1.80 1.77 2fyaA1 ARG 224 HG2 -0.02 0.04 -0.24 -0.04 1.67 1.41 2fyaA1 ARG 224 HG3 0.12 0.05 0.01 -0.04 1.67 1.81 2fyaA1 ARG 224 HD2 0.11 0.02 0.02 -0.04 3.22 3.33 2fyaA1 ARG 224 HD3 0.00 -0.09 -0.01 -0.04 3.22 3.08 2fyaA1 ALA 225 H -0.17 0.08 -0.05 -0.55 8.40 7.71 2fyaA1 ALA 225 HA -0.07 0.07 0.31 -0.75 4.34 3.89 2fyaA1 ALA 225 HB3 -0.15 0.01 0.03 -0.04 1.41 1.26 2fyaA1 LYS 226 H -0.26 0.07 -0.32 -0.55 8.42 7.36 2fyaA1 LYS 226 HA -0.10 0.12 0.39 -0.75 4.32 3.97 2fyaA1 LYS 226 HB2 -0.34 0.04 0.10 -0.04 1.87 1.63 2fyaA1 LYS 226 HB3 -0.35 0.04 0.06 -0.04 1.79 1.50 2fyaA1 LYS 226 HG2 -0.12 -0.04 -0.13 -0.04 1.46 1.14 2fyaA1 LYS 226 HG3 -0.08 -0.04 0.07 -0.04 1.46 1.37 2fyaA1 LYS 226 HD2 -0.12 0.04 0.09 -0.04 1.69 1.66 2fyaA1 LYS 226 HD3 -0.19 0.04 0.04 -0.04 1.68 1.53 2fyaA1 LYS 226 HE2 0.10 -0.09 0.10 -0.04 2.99 3.06 2fyaA1 LYS 226 HE3 0.09 -0.14 0.09 -0.04 2.99 2.99 2fyaA1 LEU 227 H -0.22 0.41 -0.14 -0.55 8.37 7.87 2fyaA1 LEU 227 HA -0.13 0.05 0.44 -0.75 4.35 3.95 2fyaA1 LEU 227 HB2 -0.14 0.09 0.18 -0.04 1.64 1.72 2fyaA1 LEU 227 HB3 -0.05 -0.01 0.08 -0.04 1.64 1.62 2fyaA1 LEU 227 HG -0.32 0.15 0.10 -0.04 1.64 1.52 2fyaA1 LEU 227 HD13 -0.51 -0.05 0.02 -0.04 0.93 0.35 2fyaA1 LEU 227 HD23 -0.08 0.01 -0.07 -0.04 0.89 0.71 2fyaA1 LEU 228 H -0.01 0.43 -0.18 -0.55 8.37 8.07 2fyaA1 LEU 228 HA 0.19 0.03 0.40 -0.75 4.35 4.22 2fyaA1 LEU 228 HB2 0.23 0.13 0.09 -0.04 1.64 2.04 2fyaA1 LEU 228 HB3 0.18 -0.01 -0.02 -0.04 1.64 1.76 2fyaA1 LEU 228 HG 0.06 0.20 0.01 -0.04 1.64 1.86 2fyaA1 LEU 228 HD13 -0.05 -0.03 -0.10 -0.04 0.93 0.71 2fyaA1 LEU 228 HD23 0.30 -0.02 -0.07 -0.04 0.89 1.06 2fyaA1 ASN 229 H 0.02 0.45 -0.21 -0.55 8.53 8.25 2fyaA1 ASN 229 HA 0.08 -0.01 0.37 -0.75 4.76 4.45 2fyaA1 ASN 229 HB2 -0.02 0.16 0.10 -0.04 2.88 3.07 2fyaA1 ASN 229 HB3 0.03 0.00 -0.11 -0.04 2.79 2.67 2fyaA1 ASN 229 HD21 -0.07 0.60 -0.05 -0.04 7.03 7.47 2fyaA1 ASN 229 HD22 -0.03 -0.03 -0.17 -0.04 7.74 7.46 2fyaA1 VAL 230 H -0.10 0.45 -0.27 -0.55 8.24 7.78 2fyaA1 VAL 230 HA -0.33 0.04 0.34 -0.75 4.13 3.42 2fyaA1 VAL 230 HB -0.19 0.14 0.13 -0.04 2.12 2.16 2fyaA1 VAL 230 HG13 -0.40 -0.02 -0.26 -0.04 0.97 0.24 2fyaA1 VAL 230 HG23 -0.68 0.04 -0.07 -0.04 0.95 0.20 2fyaA1 GLY 231 H -0.01 0.54 -0.24 -0.55 8.43 8.17 2fyaA1 GLY 231 HA2 -0.04 -0.03 0.30 -0.51 4.01 3.73 2fyaA1 GLY 231 HA3 0.04 0.05 0.23 -0.51 4.01 3.82 2fyaA1 PHE 232 H 0.08 0.46 -0.25 -0.55 8.34 8.08 2fyaA1 PHE 232 HA -0.36 0.02 0.38 -0.75 4.62 3.90 2fyaA1 PHE 232 HB2 -0.82 -0.02 0.05 -0.04 3.15 2.32 2fyaA1 PHE 232 HB3 -0.40 0.14 0.16 -0.04 3.06 2.92 2fyaA1 PHE 232 HD2 -1.32 0.02 -0.13 -0.04 7.28 5.81 2fyaA1 PHE 232 HE2 -0.48 -0.02 -0.10 -0.04 7.38 6.75 2fyaA1 PHE 232 HZ -0.09 0.01 -0.05 -0.04 7.32 7.15 2fyaA1 GLN 233 H 0.09 0.52 -0.13 -0.55 8.47 8.41 2fyaA1 GLN 233 HA -0.12 0.05 0.34 -0.75 4.36 3.87 2fyaA1 GLN 233 HB2 0.22 -0.01 0.06 -0.04 2.15 2.38 2fyaA1 GLN 233 HB3 0.15 0.05 0.08 -0.04 2.02 2.26 2fyaA1 GLN 233 HG2 0.18 -0.02 -0.20 -0.04 2.40 2.31 2fyaA1 GLN 233 HG3 0.09 -0.02 0.02 -0.04 2.39 2.44 2fyaA1 GLN 233 HE21 0.16 0.07 -0.07 -0.04 6.97 7.09 2fyaA1 GLN 233 HE22 0.33 -0.05 -0.10 -0.04 7.69 7.83 2fyaA1 GLU 234 H -0.05 0.65 -0.14 -0.55 8.60 8.51 2fyaA1 GLU 234 HA 0.04 0.09 0.56 -0.75 4.29 4.21 2fyaA1 GLU 234 HB2 -0.03 0.04 0.04 -0.04 2.09 2.09 2fyaA1 GLU 234 HB3 0.05 -0.06 -0.05 -0.04 1.99 1.89 2fyaA1 GLU 234 HG2 0.05 0.11 -0.04 -0.04 2.34 2.42 2fyaA1 GLU 234 HG3 0.06 -0.09 -0.10 -0.04 2.34 2.17 2fyaA1 ALA 235 H -0.25 0.65 -0.09 -0.55 8.40 8.17 2fyaA1 ALA 235 HA -0.55 -0.02 0.31 -0.75 4.34 3.33 2fyaA1 ALA 235 HB3 -0.63 0.01 0.08 -0.04 1.41 0.82 2fyaA1 LEU 236 H -0.14 0.41 -0.33 -0.55 8.37 7.76 2fyaA1 LEU 236 HA 0.08 0.15 0.47 -0.75 4.35 4.31 2fyaA1 LEU 236 HB2 -0.21 0.13 0.07 -0.04 1.64 1.60 2fyaA1 LEU 236 HB3 -0.09 -0.06 0.01 -0.04 1.64 1.46 2fyaA1 LEU 236 HG -0.41 0.08 0.07 -0.04 1.64 1.34 2fyaA1 LEU 236 HD13 -0.65 -0.04 -0.05 -0.04 0.93 0.15 2fyaA1 LEU 236 HD23 0.09 0.00 0.09 -0.04 0.89 1.03 2fyaA1 LYS 237 H 0.00 0.41 -0.50 -0.55 8.42 7.78 2fyaA1 LYS 237 HA 0.02 0.02 0.48 -0.75 4.32 4.08 2fyaA1 LYS 237 HB2 0.05 0.15 0.13 -0.04 1.87 2.16 2fyaA1 LYS 237 HB3 0.04 -0.10 0.03 -0.04 1.79 1.72 2fyaA1 LYS 237 HG2 0.02 -0.06 0.01 -0.04 1.46 1.40 2fyaA1 LYS 237 HG3 0.02 0.23 0.09 -0.04 1.46 1.77 2fyaA1 LYS 237 HD2 0.07 -0.04 0.02 -0.04 1.69 1.70 2fyaA1 LYS 237 HD3 0.05 -0.06 -0.00 -0.04 1.68 1.62 2fyaA1 LYS 237 HE2 0.04 -0.02 -0.03 -0.04 2.99 2.93 2fyaA1 LYS 237 HE3 0.07 0.09 -0.10 -0.04 2.99 3.01 2fyaA1 ASP 238 H 0.11 0.36 -0.16 -0.55 8.40 8.16 2fyaA1 ASP 238 HA 0.09 0.02 0.49 -0.75 4.63 4.48 2fyaA1 ASP 238 HB2 0.34 0.20 0.17 -0.04 2.71 3.37 2fyaA1 ASP 238 HB3 0.22 -0.05 -0.10 -0.04 2.70 2.72 2fyaA1 TYR 239 H 0.10 0.47 0.00 -0.55 8.29 8.32 2fyaA1 TYR 239 HA -0.15 0.09 0.61 -0.75 4.56 4.36 2fyaA1 TYR 239 HB2 -0.23 0.09 -0.43 -0.04 3.06 2.45 2fyaA1 TYR 239 HB3 -0.95 -0.03 -0.19 -0.04 2.98 1.77 2fyaA1 TYR 239 HD2 -0.86 0.01 -0.14 -0.04 7.15 6.13 2fyaA1 TYR 239 HE2 -0.15 -0.00 -0.09 -0.04 6.85 6.57 2fyaA1 ASP 240 H -0.84 0.13 0.03 -0.55 8.40 7.17 2fyaA1 ASP 240 HA -0.20 0.20 0.59 -0.75 4.63 4.46 2fyaA1 ASP 240 HB2 -0.48 -0.03 0.16 -0.04 2.71 2.32 2fyaA1 ASP 240 HB3 -0.24 -0.00 0.15 -0.04 2.70 2.57 2fyaA1 TYR 241 H -0.12 0.46 -0.15 -0.55 8.29 7.92 2fyaA1 TYR 241 HA -0.11 0.05 0.41 -0.75 4.56 4.15 2fyaA1 TYR 241 HB2 -0.23 -0.01 0.01 -0.04 3.06 2.78 2fyaA1 TYR 241 HB3 -0.56 0.02 0.04 -0.04 2.98 2.44 2fyaA1 TYR 241 HD2 0.02 0.03 -0.43 -0.04 7.15 6.73 2fyaA1 TYR 241 HE2 0.16 0.07 -0.17 -0.04 6.85 6.87 2fyaA1 THR 242 H -0.00 0.45 0.41 -0.55 8.28 8.59 2fyaA1 THR 242 HA 0.13 0.20 1.07 -0.75 4.39 5.04 2fyaA1 THR 242 HB 0.07 -0.14 0.26 -0.04 4.32 4.46 2fyaA1 THR 242 HG23 -0.00 0.06 -0.08 -0.04 1.22 1.15 2fyaA1 CYS 243 H -0.27 0.48 0.32 -0.55 8.50 8.48 2fyaA1 CYS 243 HA 0.09 0.04 0.83 -0.75 4.58 4.78 2fyaA1 CYS 243 HB2 0.05 0.03 -0.09 -0.04 2.97 2.92 2fyaA1 CYS 243 HB3 -0.01 0.05 -0.14 -0.04 2.97 2.83 2fyaA1 PHE 244 H 0.17 0.58 0.20 -0.55 8.34 8.74 2fyaA1 PHE 244 HA -0.23 0.29 1.12 -0.75 4.62 5.04 2fyaA1 PHE 244 HB2 -0.14 -0.02 0.10 -0.04 3.15 3.06 2fyaA1 PHE 244 HB3 -0.74 0.03 -0.03 -0.04 3.06 2.28 2fyaA1 PHE 244 HD2 -0.07 0.04 -0.19 -0.04 7.28 7.03 2fyaA1 PHE 244 HE2 -0.15 0.01 -0.13 -0.04 7.38 7.06 2fyaA1 PHE 244 HZ -0.31 0.12 -0.09 -0.04 7.32 6.99 2fyaA1 VAL 245 H -0.22 0.59 0.32 -0.55 8.24 8.38 2fyaA1 VAL 245 HA -0.12 0.26 1.06 -0.75 4.13 4.58 2fyaA1 VAL 245 HB 0.01 -0.03 0.12 -0.04 2.12 2.18 2fyaA1 VAL 245 HG13 0.02 0.00 -0.22 -0.04 0.97 0.73 2fyaA1 VAL 245 HG23 -0.01 0.00 -0.29 -0.04 0.95 0.62 2fyaA1 PHE 246 H 0.05 0.70 0.30 -0.55 8.34 8.85 2fyaA1 PHE 246 HA 0.10 0.25 0.97 -0.75 4.62 5.19 2fyaA1 PHE 246 HB2 0.08 -0.07 0.13 -0.04 3.15 3.25 2fyaA1 PHE 246 HB3 0.12 -0.04 0.03 -0.04 3.06 3.13 2fyaA1 PHE 246 HD2 0.23 0.00 -0.11 -0.04 7.28 7.37 2fyaA1 PHE 246 HE2 0.18 0.03 -0.09 -0.04 7.38 7.45 2fyaA1 PHE 246 HZ -0.46 0.00 -0.10 -0.04 7.32 6.72 2fyaA1 SER 247 H 0.11 0.70 0.27 -0.55 8.46 8.99 2fyaA1 SER 247 HA 0.13 0.24 1.31 -0.75 4.49 5.42 2fyaA1 SER 247 HB2 0.26 -0.04 -0.15 -0.04 3.95 3.98 2fyaA1 SER 247 HB3 0.18 -0.02 -0.03 -0.04 3.93 4.02 2fyaA1 ASP 248 H 0.11 0.46 0.28 -0.55 8.40 8.71 2fyaA1 ASP 248 HA 0.10 0.06 0.57 -0.75 4.63 4.60 2fyaA1 ASP 248 HB2 0.12 0.01 0.09 -0.04 2.71 2.90 2fyaA1 ASP 248 HB3 0.11 -0.12 0.10 -0.04 2.70 2.75 2fyaA1 VAL 249 H 0.08 0.14 0.20 -0.55 8.24 8.12 2fyaA1 VAL 249 HA -0.20 0.23 0.37 -0.75 4.13 3.77 2fyaA1 VAL 249 HB 0.08 0.10 0.09 -0.04 2.12 2.35 2fyaA1 VAL 249 HG13 0.21 -0.03 -0.08 -0.04 0.97 1.03 2fyaA1 VAL 249 HG23 0.05 -0.00 -0.08 -0.04 0.95 0.88 2fyaA1 ASP 250 H 0.12 0.00 -0.34 -0.55 8.40 7.64 2fyaA1 ASP 250 HA -0.08 0.27 0.85 -0.75 4.63 4.92 2fyaA1 ASP 250 HB2 -0.41 -0.05 0.29 -0.04 2.71 2.50 2fyaA1 ASP 250 HB3 -0.15 -0.01 0.02 -0.04 2.70 2.52 2fyaA1 LEU 251 H 0.26 0.39 -0.36 -0.55 8.37 8.11 2fyaA1 LEU 251 HA 0.10 0.32 0.98 -0.75 4.35 4.99 2fyaA1 LEU 251 HB2 0.19 0.07 -0.00 -0.04 1.64 1.86 2fyaA1 LEU 251 HB3 0.12 0.02 -0.13 -0.04 1.64 1.61 2fyaA1 LEU 251 HG 0.14 -0.16 -0.34 -0.04 1.64 1.24 2fyaA1 LEU 251 HD13 0.08 0.01 -0.08 -0.04 0.93 0.90 2fyaA1 LEU 251 HD23 0.06 0.05 -0.09 -0.04 0.89 0.87 2fyaA1 ILE 252 H 0.08 0.61 0.22 -0.55 8.25 8.61 2fyaA1 ILE 252 HA -0.05 0.25 0.83 -0.75 4.18 4.46 2fyaA1 ILE 252 HB 0.03 -0.11 -0.01 -0.04 1.89 1.76 2fyaA1 ILE 252 HG12 0.10 -0.09 -0.45 -0.04 1.49 1.01 2fyaA1 ILE 252 HG13 0.31 -0.03 -0.24 -0.04 1.21 1.22 2fyaA1 ILE 252 HG23 -0.30 0.06 -0.15 -0.04 0.93 0.50 2fyaA1 ILE 252 HD13 0.06 0.08 -0.25 -0.04 0.88 0.72 2fyaA1 PRO 253 HA 0.04 0.14 0.63 -0.51 4.44 4.74 2fyaA1 PRO 253 HB2 0.03 0.08 -0.02 -0.04 2.28 2.33 2fyaA1 PRO 253 HB3 0.20 0.04 0.02 -0.04 2.02 2.24 2fyaA1 PRO 253 HG2 -0.18 0.02 -0.03 -0.04 2.03 1.79 2fyaA1 PRO 253 HG3 -0.37 0.07 -0.01 -0.04 2.03 1.68 2fyaA1 PRO 253 HD2 -0.24 0.07 0.14 -0.04 3.68 3.62 2fyaA1 PRO 253 HD3 -0.04 0.16 0.09 -0.04 3.65 3.82 2fyaA1 MET 254 H 0.02 0.75 0.32 -0.55 8.47 9.01 2fyaA1 MET 254 HA -0.08 0.15 0.72 -0.75 4.52 4.57 2fyaA1 MET 254 HB2 0.02 0.08 -0.00 -0.04 2.15 2.20 2fyaA1 MET 254 HB3 -0.03 -0.03 0.14 -0.04 2.03 2.07 2fyaA1 MET 254 HG2 -0.05 -0.00 -0.07 -0.04 2.63 2.46 2fyaA1 MET 254 HG3 0.01 -0.03 -0.23 -0.04 2.56 2.28 2fyaA1 MET 254 HE3 0.00 -0.00 0.00 -0.04 2.10 2.06 2fyaA1 ASN 255 H 0.01 0.23 -0.07 -0.55 8.53 8.15 2fyaA1 ASN 255 HA 0.01 0.30 0.66 -0.75 4.76 4.98 2fyaA1 ASN 255 HB2 -0.00 0.06 -0.20 -0.04 2.88 2.69 2fyaA1 ASN 255 HB3 0.03 0.21 0.15 -0.04 2.79 3.14 2fyaA1 ASN 255 HD21 -0.11 -0.02 -0.05 -0.04 7.03 6.82 2fyaA1 ASN 255 HD22 -0.05 0.10 -0.06 -0.04 7.74 7.69 2fyaA1 ASP 256 H 0.05 0.49 0.13 -0.55 8.40 8.52 2fyaA1 ASP 256 HA -0.02 0.23 0.49 -0.75 4.63 4.58 2fyaA1 ASP 256 HB2 -0.08 0.08 0.13 -0.04 2.71 2.80 2fyaA1 ASP 256 HB3 -0.06 0.07 0.04 -0.04 2.70 2.71 2fyaA1 HIS 257 H 0.23 0.05 -0.49 -0.55 8.41 7.65 2fyaA1 HIS 257 HA 0.02 0.15 0.55 -0.75 4.63 4.60 2fyaA1 HIS 257 HB2 0.01 -0.02 -0.03 -0.04 3.26 3.18 2fyaA1 HIS 257 HB3 0.02 -0.01 0.07 -0.04 3.20 3.23 2fyaA1 HIS 257 HD2 0.02 0.00 -0.02 -0.04 6.97 6.93 2fyaA1 HIS 257 HE1 -0.00 0.07 -0.30 -0.04 7.75 7.48 2fyaA1 ASN 258 H 0.10 0.34 -0.38 -0.55 8.53 8.04 2fyaA1 ASN 258 HA 0.08 -0.00 0.54 -0.75 4.76 4.63 2fyaA1 ASN 258 HB2 0.08 0.31 0.13 -0.04 2.88 3.36 2fyaA1 ASN 258 HB3 0.14 -0.01 0.18 -0.04 2.79 3.06 2fyaA1 ASN 258 HD21 -0.01 0.41 0.04 -0.04 7.03 7.42 2fyaA1 ASN 258 HD22 0.08 -0.06 -0.01 -0.04 7.74 7.70 2fyaA1 ALA 259 H 0.13 0.16 0.04 -0.55 8.40 8.19 2fyaA1 ALA 259 HA 0.12 0.07 0.26 -0.75 4.34 4.04 2fyaA1 ALA 259 HB3 0.20 0.01 -0.02 -0.04 1.41 1.56 2fyaA1 TYR 260 H 0.22 0.19 0.03 -0.55 8.29 8.17 2fyaA1 TYR 260 HA 0.03 0.13 0.58 -0.75 4.56 4.55 2fyaA1 TYR 260 HB2 -0.08 0.02 0.10 -0.04 3.06 3.06 2fyaA1 TYR 260 HB3 -0.04 -0.04 0.12 -0.04 2.98 2.98 2fyaA1 TYR 260 HD2 0.01 0.10 -0.14 -0.04 7.15 7.07 2fyaA1 TYR 260 HE2 0.08 0.00 -0.11 -0.04 6.85 6.78 2fyaA1 ARG 261 H 0.09 0.51 -0.37 -0.55 8.46 8.15 2fyaA1 ARG 261 HA -0.00 0.05 0.26 -0.75 4.34 3.89 2fyaA1 ARG 261 HB2 -0.19 -0.15 0.06 -0.04 1.90 1.58 2fyaA1 ARG 261 HB3 -0.11 0.17 -0.14 -0.04 1.80 1.67 2fyaA1 ARG 261 HG2 -1.02 0.06 -0.16 -0.04 1.67 0.51 2fyaA1 ARG 261 HG3 -0.24 -0.13 -0.38 -0.04 1.67 0.88 2fyaA1 ARG 261 HD2 -0.54 -0.03 -0.54 -0.04 3.22 2.07 2fyaA1 ARG 261 HD3 -0.67 0.08 -0.15 -0.04 3.22 2.44 2fyaA1 CYS 262 H -0.03 0.11 0.01 -0.55 8.50 8.04 2fyaA1 CYS 262 HA 0.21 0.17 0.59 -0.75 4.58 4.80 2fyaA1 CYS 262 HB2 0.07 0.04 0.01 -0.04 2.97 3.06 2fyaA1 CYS 262 HB3 0.14 0.04 -0.02 -0.04 2.97 3.08 2fyaA1 PHE 263 H 0.31 0.18 0.12 -0.55 8.34 8.40 2fyaA1 PHE 263 HA 0.08 0.22 0.82 -0.75 4.62 4.99 2fyaA1 PHE 263 HB2 0.08 0.15 0.03 -0.04 3.15 3.37 2fyaA1 PHE 263 HB3 0.07 -0.17 0.15 -0.04 3.06 3.07 2fyaA1 PHE 263 HD2 0.05 -0.04 -0.11 -0.04 7.28 7.14 2fyaA1 PHE 263 HE2 0.01 0.05 -0.11 -0.04 7.38 7.30 2fyaA1 PHE 263 HZ 0.00 -0.02 -0.07 -0.04 7.32 7.19 2fyaA1 SER 264 H 0.26 0.15 0.13 -0.55 8.46 8.45 2fyaA1 SER 264 HA 0.11 0.08 0.35 -0.75 4.49 4.27 2fyaA1 SER 264 HB2 0.08 0.03 0.11 -0.04 3.95 4.12 2fyaA1 SER 264 HB3 0.10 -0.00 0.11 -0.04 3.93 4.11 2fyaA1 GLN 265 H 0.19 0.08 -0.37 -0.55 8.47 7.82 2fyaA1 GLN 265 HA 0.09 0.19 0.75 -0.75 4.36 4.63 2fyaA1 GLN 265 HB2 0.09 -0.10 -0.15 -0.04 2.15 1.95 2fyaA1 GLN 265 HB3 0.06 0.31 -0.05 -0.04 2.02 2.30 2fyaA1 GLN 265 HG2 0.07 -0.11 -0.37 -0.04 2.40 1.95 2fyaA1 GLN 265 HG3 0.04 -0.02 -0.17 -0.04 2.39 2.20 2fyaA1 GLN 265 HE21 0.02 0.07 0.05 -0.04 6.97 7.06 2fyaA1 GLN 265 HE22 0.03 -0.08 -0.06 -0.04 7.69 7.55 2fyaA1 PRO 266 HA 0.26 0.01 0.57 -0.51 4.44 4.76 2fyaA1 PRO 266 HB2 0.01 0.04 0.09 -0.04 2.28 2.38 2fyaA1 PRO 266 HB3 0.20 0.01 0.06 -0.04 2.02 2.25 2fyaA1 PRO 266 HG2 -0.04 0.05 0.06 -0.04 2.03 2.06 2fyaA1 PRO 266 HG3 0.09 -0.04 0.11 -0.04 2.03 2.15 2fyaA1 PRO 266 HD2 0.02 0.40 0.32 -0.04 3.68 4.38 2fyaA1 PRO 266 HD3 0.06 0.11 0.23 -0.04 3.65 4.01 2fyaA1 ARG 267 H 0.31 0.62 0.45 -0.55 8.46 9.28 2fyaA1 ARG 267 HA 0.17 0.25 0.96 -0.75 4.34 4.97 2fyaA1 ARG 267 HB2 0.29 -0.06 0.09 -0.04 1.90 2.17 2fyaA1 ARG 267 HB3 0.21 -0.08 0.21 -0.04 1.80 2.10 2fyaA1 ARG 267 HG2 0.13 0.12 -0.08 -0.04 1.67 1.80 2fyaA1 ARG 267 HG3 0.01 -0.00 -0.44 -0.04 1.67 1.19 2fyaA1 ARG 267 HD2 -0.17 0.18 -0.34 -0.04 3.22 2.85 2fyaA1 ARG 267 HD3 -0.52 -0.11 -0.15 -0.04 3.22 2.40 2fyaA1 HIS 268 H 0.23 0.82 0.37 -0.55 8.41 9.29 2fyaA1 HIS 268 HA -0.21 0.06 0.90 -0.75 4.63 4.63 2fyaA1 HIS 268 HB2 0.34 -0.02 0.05 -0.04 3.26 3.59 2fyaA1 HIS 268 HB3 0.10 0.01 0.13 -0.04 3.20 3.40 2fyaA1 HIS 268 HD2 -0.40 0.04 -0.08 -0.04 6.97 6.49 2fyaA1 HIS 268 HE1 0.23 -0.08 -0.10 -0.04 7.75 7.75 2fyaA1 ILE 269 H -0.18 0.51 0.23 -0.55 8.25 8.25 2fyaA1 ILE 269 HA -0.15 0.18 0.73 -0.75 4.18 4.19 2fyaA1 ILE 269 HB -0.25 -0.04 -0.24 -0.04 1.89 1.32 2fyaA1 ILE 269 HG12 -0.15 0.13 -0.18 -0.04 1.49 1.25 2fyaA1 ILE 269 HG13 -0.10 -0.07 -0.41 -0.04 1.21 0.59 2fyaA1 ILE 269 HG23 -0.40 -0.01 -0.30 -0.04 0.93 0.18 2fyaA1 ILE 269 HD13 -0.35 -0.01 -0.27 -0.04 0.88 0.21 2fyaA1 SER 270 H -0.34 0.29 0.09 -0.55 8.46 7.96 2fyaA1 SER 270 HA -0.08 0.21 0.55 -0.75 4.49 4.42 2fyaA1 SER 270 HB2 -0.01 -0.06 0.02 -0.04 3.95 3.86 2fyaA1 SER 270 HB3 -0.02 0.01 0.00 -0.04 3.93 3.88 2fyaA1 VAL 271 H -0.12 0.47 -0.09 -0.55 8.24 7.95 2fyaA1 VAL 271 HA -0.09 0.14 0.48 -0.75 4.13 3.91 2fyaA1 VAL 271 HB 0.05 -0.06 -0.03 -0.04 2.12 2.04 2fyaA1 VAL 271 HG13 -0.11 0.02 -0.20 -0.04 0.97 0.63 2fyaA1 VAL 271 HG23 0.01 0.03 -0.21 -0.04 0.95 0.73 2fyaA1 ALA 272 H 0.04 0.42 -0.26 -0.55 8.40 8.05 2fyaA1 ALA 272 HA 0.10 0.13 0.40 -0.75 4.34 4.23 2fyaA1 ALA 272 HB3 0.16 0.02 -0.18 -0.04 1.41 1.38 2fyaA1 MET 273 H 0.05 0.28 -0.21 -0.55 8.47 8.04 2fyaA1 MET 273 HA -0.11 0.21 0.68 -0.75 4.52 4.55 2fyaA1 MET 273 HB2 -0.15 0.05 0.03 -0.04 2.15 2.04 2fyaA1 MET 273 HB3 -0.33 -0.11 -0.06 -0.04 2.03 1.49 2fyaA1 MET 273 HG2 -0.05 -0.01 -0.14 -0.04 2.63 2.40 2fyaA1 MET 273 HG3 0.03 0.07 -0.29 -0.04 2.56 2.32 2fyaA1 MET 273 HE3 -0.45 -0.02 -0.10 -0.04 2.10 1.49 2fyaA1 ASP 274 H -0.35 0.68 0.37 -0.55 8.40 8.56 2fyaA1 ASP 274 HA -1.63 0.04 0.40 -0.75 4.63 2.69 2fyaA1 ASP 274 HB2 -0.36 0.03 0.14 -0.04 2.71 2.47 2fyaA1 ASP 274 HB3 -0.44 0.12 0.21 -0.04 2.70 2.55 2fyaA1 LYS 275 H -0.36 0.06 -0.22 -0.55 8.42 7.35 2fyaA1 LYS 275 HA -0.18 0.12 0.42 -0.75 4.32 3.93 2fyaA1 LYS 275 HB2 -0.39 0.06 0.10 -0.04 1.87 1.60 2fyaA1 LYS 275 HB3 -0.29 -0.03 0.08 -0.04 1.79 1.51 2fyaA1 LYS 275 HG2 -0.69 -0.12 -0.07 -0.04 1.46 0.54 2fyaA1 LYS 275 HG3 -1.74 0.10 -0.24 -0.04 1.46 -0.47 2fyaA1 LYS 275 HD2 -1.11 -0.01 -0.05 -0.04 1.69 0.48 2fyaA1 LYS 275 HD3 -0.79 -0.02 -0.08 -0.04 1.68 0.75 2fyaA1 LYS 275 HE2 -0.75 0.04 -0.10 -0.04 2.99 2.14 2fyaA1 LYS 275 HE3 -0.51 0.04 -0.04 -0.04 2.99 2.44 2fyaA1 PHE 276 H -0.27 0.35 -0.48 -0.55 8.34 7.39 2fyaA1 PHE 276 HA -0.11 0.26 0.92 -0.75 4.62 4.94 2fyaA1 PHE 276 HB2 -0.14 -0.03 0.10 -0.04 3.15 3.04 2fyaA1 PHE 276 HB3 -0.13 0.11 0.20 -0.04 3.06 3.20 2fyaA1 PHE 276 HD2 -0.16 0.14 -0.02 -0.04 7.28 7.20 2fyaA1 PHE 276 HE2 -0.16 -0.01 -0.04 -0.04 7.38 7.12 2fyaA1 PHE 276 HZ -0.09 -0.08 -0.04 -0.04 7.32 7.07 2fyaA1 GLY 277 H -0.14 0.42 -0.21 -0.55 8.43 7.95 2fyaA1 GLY 277 HA2 -0.02 0.02 0.29 -0.51 4.01 3.79 2fyaA1 GLY 277 HA3 0.04 0.08 0.44 -0.51 4.01 4.06 2fyaA1 PHE 278 H -0.36 0.39 -0.26 -0.55 8.34 7.56 2fyaA1 PHE 278 HA 0.02 -0.12 -0.26 -0.75 4.62 3.51 2fyaA1 PHE 278 HB2 0.01 0.18 -0.16 -0.04 3.15 3.14 2fyaA1 PHE 278 HB3 0.00 -0.02 0.09 -0.04 3.06 3.09 2fyaA1 PHE 278 HD2 -0.00 0.10 -0.17 -0.04 7.28 7.17 2fyaA1 PHE 278 HE2 -0.02 0.00 -0.02 -0.04 7.38 7.31 2fyaA1 PHE 278 HZ -0.02 -0.01 0.01 -0.04 7.32 7.25 2fyaA1 SER 279 H 0.08 0.26 -0.44 -0.55 8.46 7.81 2fyaA1 SER 279 HA 0.08 0.08 0.71 -0.75 4.49 4.61 2fyaA1 SER 279 HB2 0.07 0.10 -0.26 -0.04 3.95 3.82 2fyaA1 SER 279 HB3 0.03 0.07 -0.13 -0.04 3.93 3.87 2fyaA1 LEU 280 H 0.04 0.09 0.09 -0.55 8.37 8.05 2fyaA1 LEU 280 HA 0.02 0.11 0.51 -0.75 4.35 4.24 2fyaA1 LEU 280 HB2 0.06 0.02 0.14 -0.04 1.64 1.81 2fyaA1 LEU 280 HB3 0.02 -0.10 -0.03 -0.04 1.64 1.48 2fyaA1 LEU 280 HG 0.03 0.07 -0.06 -0.04 1.64 1.65 2fyaA1 LEU 280 HD13 0.29 0.04 0.06 -0.04 0.93 1.28 2fyaA1 LEU 280 HD23 0.09 -0.01 -0.03 -0.04 0.89 0.90 2fyaA1 PRO 281 HA -0.28 0.12 0.40 -0.51 4.44 4.16 2fyaA1 PRO 281 HB2 -0.93 -0.12 0.02 -0.04 2.28 1.21 2fyaA1 PRO 281 HB3 -0.62 0.17 0.10 -0.04 2.02 1.63 2fyaA1 PRO 281 HG2 -1.80 -0.09 0.08 -0.04 2.03 0.19 2fyaA1 PRO 281 HG3 -1.28 0.09 0.14 -0.04 2.03 0.94 2fyaA1 PRO 281 HD2 -0.38 0.06 0.22 -0.04 3.68 3.54 2fyaA1 PRO 281 HD3 -0.16 0.23 0.31 -0.04 3.65 3.99 2fyaA1 TYR 282 H -0.31 0.28 -0.16 -0.55 8.29 7.55 2fyaA1 TYR 282 HA -0.06 0.15 0.37 -0.75 4.56 4.27 2fyaA1 TYR 282 HB2 -0.07 -0.10 0.07 -0.04 3.06 2.92 2fyaA1 TYR 282 HB3 -0.08 0.24 0.15 -0.04 2.98 3.25 2fyaA1 TYR 282 HD2 -0.14 0.08 -0.34 -0.04 7.15 6.71 2fyaA1 TYR 282 HE2 -0.06 0.08 -0.50 -0.04 6.85 6.33 2fyaA1 VAL 283 H 0.08 0.19 0.11 -0.55 8.24 8.07 2fyaA1 VAL 283 HA 0.02 0.14 0.36 -0.75 4.13 3.89 2fyaA1 VAL 283 HB 0.04 0.01 0.13 -0.04 2.12 2.26 2fyaA1 VAL 283 HG13 0.03 -0.00 -0.07 -0.04 0.97 0.89 2fyaA1 VAL 283 HG23 0.05 0.02 0.06 -0.04 0.95 1.04 2fyaA1 GLN 284 H 0.12 -0.02 -0.45 -0.55 8.47 7.57 2fyaA1 GLN 284 HA -0.52 0.25 0.66 -0.75 4.36 4.01 2fyaA1 GLN 284 HB2 -0.12 -0.06 -0.06 -0.04 2.15 1.87 2fyaA1 GLN 284 HB3 -1.57 0.02 0.08 -0.04 2.02 0.50 2fyaA1 GLN 284 HG2 -0.25 0.03 -0.04 -0.04 2.40 2.09 2fyaA1 GLN 284 HG3 -0.22 0.08 -0.14 -0.04 2.39 2.06 2fyaA1 GLN 284 HE21 0.01 -0.00 -0.02 -0.04 6.97 6.91 2fyaA1 GLN 284 HE22 0.03 0.06 -0.05 -0.04 7.69 7.69 2fyaA1 TYR 285 H -0.28 0.51 -0.29 -0.55 8.29 7.68 2fyaA1 TYR 285 HA -0.51 -0.10 0.37 -0.75 4.56 3.57 2fyaA1 TYR 285 HB2 -1.38 -0.07 0.09 -0.04 3.06 1.66 2fyaA1 TYR 285 HB3 -0.41 0.14 0.12 -0.04 2.98 2.80 2fyaA1 TYR 285 HD2 -0.21 0.08 -0.07 -0.04 7.15 6.91 2fyaA1 TYR 285 HE2 0.13 0.06 -0.06 -0.04 6.85 6.95 2fyaA1 PHE 286 H -0.57 -0.04 0.08 -0.55 8.34 7.26 2fyaA1 PHE 286 HA -0.98 0.29 0.79 -0.75 4.62 3.96 2fyaA1 PHE 286 HB2 -0.13 0.13 -0.17 -0.04 3.15 2.93 2fyaA1 PHE 286 HB3 -0.22 -0.07 0.02 -0.04 3.06 2.75 2fyaA1 PHE 286 HD2 -0.19 0.02 -0.05 -0.04 7.28 7.02 2fyaA1 PHE 286 HE2 0.06 0.00 -0.27 -0.04 7.38 7.13 2fyaA1 PHE 286 HZ 0.13 -0.01 -0.18 -0.04 7.32 7.22 2fyaA1 GLY 287 H -1.80 0.06 -0.06 -0.55 8.43 6.08 2fyaA1 GLY 287 HA2 -0.27 0.10 0.54 -0.51 4.01 3.87 2fyaA1 GLY 287 HA3 -0.37 -0.05 0.29 -0.51 4.01 3.37 2fyaA1 GLY 288 H -0.00 0.07 0.09 -0.55 8.43 8.03 2fyaA1 GLY 288 HA2 0.08 -0.06 0.38 -0.51 4.01 3.90 2fyaA1 GLY 288 HA3 0.09 0.20 0.67 -0.51 4.01 4.46 2fyaA1 VAL 289 H -0.02 0.36 0.16 -0.55 8.24 8.18 2fyaA1 VAL 289 HA 0.03 0.43 1.06 -0.75 4.13 4.90 2fyaA1 VAL 289 HB -0.10 -0.14 0.05 -0.04 2.12 1.89 2fyaA1 VAL 289 HG13 -0.19 0.03 -0.16 -0.04 0.97 0.61 2fyaA1 VAL 289 HG23 0.13 -0.01 -0.17 -0.04 0.95 0.85 2fyaA1 SER 290 H 0.02 0.57 0.35 -0.55 8.46 8.86 2fyaA1 SER 290 HA -0.13 0.12 0.89 -0.75 4.49 4.62 2fyaA1 SER 290 HB2 -0.60 0.11 0.14 -0.04 3.95 3.56 2fyaA1 SER 290 HB3 -0.68 0.06 -0.18 -0.04 3.93 3.08 2fyaA1 ALA 291 H 0.16 0.68 0.38 -0.55 8.40 9.06 2fyaA1 ALA 291 HA 0.13 0.35 1.05 -0.75 4.34 5.12 2fyaA1 ALA 291 HB3 0.09 -0.02 -0.19 -0.04 1.41 1.25 2fyaA1 LEU 292 H 0.33 0.69 0.33 -0.55 8.37 9.18 2fyaA1 LEU 292 HA 0.32 0.10 0.90 -0.75 4.35 4.92 2fyaA1 LEU 292 HB2 0.66 -0.01 0.05 -0.04 1.64 2.30 2fyaA1 LEU 292 HB3 0.39 0.01 -0.01 -0.04 1.64 1.99 2fyaA1 LEU 292 HG 0.66 -0.04 -0.27 -0.04 1.64 1.94 2fyaA1 LEU 292 HD13 0.49 0.01 -0.16 -0.04 0.93 1.23 2fyaA1 LEU 292 HD23 0.35 0.04 0.03 -0.04 0.89 1.27 2fyaA1 SER 293 H 0.24 0.15 0.14 -0.55 8.46 8.44 2fyaA1 SER 293 HA 0.23 0.17 0.73 -0.75 4.49 4.87 2fyaA1 SER 293 HB2 0.16 0.12 0.23 -0.04 3.95 4.42 2fyaA1 SER 293 HB3 0.15 0.11 0.15 -0.04 3.93 4.30 2fyaA1 LYS 294 H 0.29 0.69 0.21 -0.55 8.42 9.05 2fyaA1 LYS 294 HA 0.50 0.07 0.27 -0.75 4.32 4.40 2fyaA1 LYS 294 HB2 0.43 0.08 0.11 -0.04 1.87 2.45 2fyaA1 LYS 294 HB3 0.23 -0.02 0.15 -0.04 1.79 2.10 2fyaA1 LYS 294 HG2 0.28 -0.06 -0.11 -0.04 1.46 1.53 2fyaA1 LYS 294 HG3 0.40 -0.00 0.01 -0.04 1.46 1.83 2fyaA1 LYS 294 HD2 0.18 0.26 0.08 -0.04 1.69 2.17 2fyaA1 LYS 294 HD3 0.14 -0.04 0.01 -0.04 1.68 1.74 2fyaA1 LYS 294 HE2 0.14 -0.06 -0.03 -0.04 2.99 2.99 2fyaA1 LYS 294 HE3 0.07 0.01 -0.01 -0.04 2.99 3.01 2fyaA1 GLN 295 H 0.17 0.13 -0.10 -0.55 8.47 8.13 2fyaA1 GLN 295 HA 0.11 0.10 0.40 -0.75 4.36 4.22 2fyaA1 GLN 295 HB2 0.09 0.03 0.09 -0.04 2.15 2.32 2fyaA1 GLN 295 HB3 0.10 -0.04 0.06 -0.04 2.02 2.10 2fyaA1 GLN 295 HG2 0.06 -0.00 0.00 -0.04 2.40 2.41 2fyaA1 GLN 295 HG3 0.05 0.02 -0.01 -0.04 2.39 2.42 2fyaA1 GLN 295 HE21 0.06 0.08 -0.07 -0.04 6.97 7.00 2fyaA1 GLN 295 HE22 0.08 -0.05 -0.05 -0.04 7.69 7.63 2fyaA1 GLN 296 H 0.17 0.02 -0.31 -0.55 8.47 7.79 2fyaA1 GLN 296 HA 0.07 0.14 0.41 -0.75 4.36 4.23 2fyaA1 GLN 296 HB2 0.21 -0.09 0.13 -0.04 2.15 2.36 2fyaA1 GLN 296 HB3 0.14 0.05 0.02 -0.04 2.02 2.19 2fyaA1 GLN 296 HG2 0.09 0.11 0.01 -0.04 2.40 2.57 2fyaA1 GLN 296 HG3 0.11 -0.06 -0.01 -0.04 2.39 2.40 2fyaA1 GLN 296 HE21 0.16 0.29 -0.33 -0.04 6.97 7.04 2fyaA1 GLN 296 HE22 0.11 0.11 -0.20 -0.04 7.69 7.68 2fyaA1 PHE 297 H 0.27 0.54 -0.23 -0.55 8.34 8.37 2fyaA1 PHE 297 HA -0.12 0.04 0.34 -0.75 4.62 4.13 2fyaA1 PHE 297 HB2 -0.04 0.02 -0.02 -0.04 3.15 3.07 2fyaA1 PHE 297 HB3 -0.28 0.10 0.06 -0.04 3.06 2.91 2fyaA1 PHE 297 HD2 -0.91 0.04 -0.17 -0.04 7.28 6.21 2fyaA1 PHE 297 HE2 -1.68 0.01 -0.10 -0.04 7.38 5.57 2fyaA1 PHE 297 HZ -0.74 -0.03 -0.01 -0.04 7.32 6.49 2fyaA1 LEU 298 H 0.12 0.60 -0.10 -0.55 8.37 8.44 2fyaA1 LEU 298 HA -0.10 -0.04 0.37 -0.75 4.35 3.83 2fyaA1 LEU 298 HB2 0.08 0.09 0.14 -0.04 1.64 1.91 2fyaA1 LEU 298 HB3 0.04 -0.03 0.01 -0.04 1.64 1.62 2fyaA1 LEU 298 HG 0.25 0.08 0.07 -0.04 1.64 2.00 2fyaA1 LEU 298 HD13 0.16 -0.02 -0.06 -0.04 0.93 0.97 2fyaA1 LEU 298 HD23 0.16 -0.02 -0.02 -0.04 0.89 0.97 2fyaA1 THR 299 H -0.00 0.45 -0.28 -0.55 8.28 7.89 2fyaA1 THR 299 HA -0.03 0.06 0.37 -0.75 4.39 4.04 2fyaA1 THR 299 HB 0.01 0.06 0.13 -0.04 4.32 4.47 2fyaA1 THR 299 HG23 -0.01 0.04 -0.05 -0.04 1.22 1.16 2fyaA1 ILE 300 H -0.15 0.29 -0.42 -0.55 8.25 7.43 2fyaA1 ILE 300 HA -0.07 0.19 0.80 -0.75 4.18 4.35 2fyaA1 ILE 300 HB -0.10 -0.04 0.10 -0.04 1.89 1.81 2fyaA1 ILE 300 HG12 -0.16 0.16 0.10 -0.04 1.49 1.55 2fyaA1 ILE 300 HG13 -0.40 -0.05 -0.08 -0.04 1.21 0.64 2fyaA1 ILE 300 HG23 -0.06 0.02 -0.18 -0.04 0.93 0.68 2fyaA1 ILE 300 HD13 -0.03 -0.02 -0.08 -0.04 0.88 0.71 2fyaA1 ASN 301 H -0.18 0.41 -0.35 -0.55 8.53 7.86 2fyaA1 ASN 301 HA -0.20 -0.01 0.32 -0.75 4.76 4.12 2fyaA1 ASN 301 HB2 -0.09 -0.01 -0.11 -0.04 2.88 2.63 2fyaA1 ASN 301 HB3 -0.13 0.38 0.01 -0.04 2.79 3.02 2fyaA1 ASN 301 HD21 -0.06 -0.29 -0.46 -0.04 7.03 6.19 2fyaA1 ASN 301 HD22 -0.08 0.84 -0.05 -0.04 7.74 8.41 2fyaA1 GLY 302 H -0.76 0.51 -0.10 -0.55 8.43 7.53 2fyaA1 GLY 302 HA2 -2.58 -0.02 0.25 -0.51 4.01 1.15 2fyaA1 GLY 302 HA3 -1.10 -0.10 0.37 -0.51 4.01 2.67 2fyaA1 PHE 303 H -0.55 0.03 0.12 -0.55 8.34 7.39 2fyaA1 PHE 303 HA -0.26 0.23 0.74 -0.75 4.62 4.58 2fyaA1 PHE 303 HB2 -0.19 0.02 -0.03 -0.04 3.15 2.91 2fyaA1 PHE 303 HB3 -0.21 -0.05 0.03 -0.04 3.06 2.79 2fyaA1 PHE 303 HD2 -0.29 0.12 -0.24 -0.04 7.28 6.83 2fyaA1 PHE 303 HE2 -0.85 0.03 -0.13 -0.04 7.38 6.39 2fyaA1 PHE 303 HZ -0.54 0.02 -0.13 -0.04 7.32 6.63 2fyaA1 PRO 304 HA 0.01 0.25 0.29 -0.51 4.44 4.47 2fyaA1 PRO 304 HB2 0.29 -0.18 -0.06 -0.04 2.28 2.29 2fyaA1 PRO 304 HB3 0.09 0.16 0.04 -0.04 2.02 2.27 2fyaA1 PRO 304 HG2 -0.22 -0.15 0.06 -0.04 2.03 1.67 2fyaA1 PRO 304 HG3 -0.30 0.02 0.05 -0.04 2.03 1.77 2fyaA1 PRO 304 HD2 -0.11 0.03 0.19 -0.04 3.68 3.75 2fyaA1 PRO 304 HD3 -0.07 0.27 0.12 -0.04 3.65 3.93 2fyaA1 ASN 305 H 0.02 0.19 0.02 -0.55 8.53 8.22 2fyaA1 ASN 305 HA -0.11 0.13 0.69 -0.75 4.76 4.72 2fyaA1 ASN 305 HB2 0.03 0.02 -0.01 -0.04 2.88 2.87 2fyaA1 ASN 305 HB3 -0.02 0.03 0.08 -0.04 2.79 2.84 2fyaA1 ASN 305 HD21 0.01 0.50 0.02 -0.04 7.03 7.52 2fyaA1 ASN 305 HD22 0.02 -0.08 -0.08 -0.04 7.74 7.56 2fyaA1 ASN 306 H 0.09 0.07 -0.20 -0.55 8.53 7.94 2fyaA1 ASN 306 HA -0.17 0.34 0.96 -0.75 4.76 5.13 2fyaA1 ASN 306 HB2 0.34 0.03 0.15 -0.04 2.88 3.36 2fyaA1 ASN 306 HB3 0.21 0.07 -0.08 -0.04 2.79 2.96 2fyaA1 ASN 306 HD21 0.15 0.03 -0.05 -0.04 7.03 7.11 2fyaA1 ASN 306 HD22 0.15 0.04 -0.01 -0.04 7.74 7.88 2fyaA1 TYR 307 H 0.02 0.17 -0.39 -0.55 8.29 7.53 2fyaA1 TYR 307 HA 0.41 0.22 0.72 -0.75 4.56 5.17 2fyaA1 TYR 307 HB2 -0.11 0.00 0.08 -0.04 3.06 2.99 2fyaA1 TYR 307 HB3 -0.02 -0.16 0.02 -0.04 2.98 2.77 2fyaA1 TYR 307 HD2 0.02 -0.09 -0.30 -0.04 7.15 6.74 2fyaA1 TYR 307 HE2 -0.01 0.10 -0.21 -0.04 6.85 6.69 2fyaA1 TRP 308 H -0.32 0.43 -0.10 -0.55 7.97 7.43 2fyaA1 TRP 308 HA -0.24 0.20 0.60 -0.75 4.62 4.43 2fyaA1 TRP 308 HB2 -0.91 0.01 0.20 -0.04 3.23 2.49 2fyaA1 TRP 308 HB3 -0.40 0.05 0.06 -0.04 3.23 2.90 2fyaA1 TRP 308 HD1 0.15 0.14 0.00 -0.04 7.22 7.48 2fyaA1 TRP 308 HE1 0.07 0.00 0.01 -0.04 10.20 10.24 2fyaA1 TRP 308 HE3 -0.12 0.11 -0.19 -0.04 7.59 7.36 2fyaA1 TRP 308 HZ2 0.02 0.05 -0.16 -0.04 7.44 7.31 2fyaA1 TRP 308 HZ3 -0.05 0.10 -0.17 -0.04 7.13 6.98 2fyaA1 TRP 308 HH2 -0.00 0.32 -0.37 -0.04 7.19 7.09 2fyaA1 GLY 309 H -0.09 0.29 0.03 -0.55 8.43 8.11 2fyaA1 GLY 309 HA2 0.01 -0.04 0.33 -0.51 4.01 3.80 2fyaA1 GLY 309 HA3 -0.09 0.15 0.44 -0.51 4.01 4.00 2fyaA1 TRP 310 H -0.20 -0.05 -0.85 -0.55 7.97 6.33 2fyaA1 TRP 310 HA 0.04 0.13 0.29 -0.75 4.62 4.33 2fyaA1 TRP 310 HB2 -0.06 -0.13 -0.06 -0.04 3.23 2.93 2fyaA1 TRP 310 HB3 -0.08 0.07 0.02 -0.04 3.23 3.21 2fyaA1 TRP 310 HD1 -0.21 0.03 0.23 -0.04 7.22 7.22 2fyaA1 TRP 310 HE1 0.21 0.12 0.11 -0.04 10.20 10.60 2fyaA1 TRP 310 HE3 0.04 0.01 -0.01 -0.04 7.59 7.59 2fyaA1 TRP 310 HZ2 0.04 0.03 0.03 -0.04 7.44 7.49 2fyaA1 TRP 310 HZ3 0.03 -0.01 0.00 -0.04 7.13 7.11 2fyaA1 TRP 310 HH2 0.01 -0.00 0.02 -0.04 7.19 7.17 2fyaA1 GLY 311 H 0.17 -0.13 -0.50 -0.55 8.43 7.42 2fyaA1 GLY 311 HA2 -0.02 -0.10 0.31 -0.51 4.01 3.69 2fyaA1 GLY 311 HA3 -0.10 0.26 0.50 -0.51 4.01 4.15 2fyaA1 GLY 312 H -0.21 0.09 0.15 -0.55 8.43 7.92 2fyaA1 GLY 312 HA2 -0.23 0.02 0.36 -0.51 4.01 3.65 2fyaA1 GLY 312 HA3 -0.50 0.33 0.69 -0.51 4.01 4.02 2fyaA1 GLU 313 H -0.22 0.07 -0.09 -0.55 8.60 7.81 2fyaA1 GLU 313 HA -1.44 0.17 0.34 -0.75 4.29 2.61 2fyaA1 GLU 313 HB2 -0.58 0.12 0.08 -0.04 2.09 1.66 2fyaA1 GLU 313 HB3 -0.40 -0.03 0.07 -0.04 1.99 1.59 2fyaA1 GLU 313 HG2 -0.28 0.11 -0.31 -0.04 2.34 1.82 2fyaA1 GLU 313 HG3 -0.24 -0.01 -0.03 -0.04 2.34 2.02 2fyaA1 ASP 314 H -0.17 -0.01 -0.25 -0.55 8.40 7.42 2fyaA1 ASP 314 HA -0.19 0.20 0.46 -0.75 4.63 4.34 2fyaA1 ASP 314 HB2 -0.10 -0.05 -0.02 -0.04 2.71 2.50 2fyaA1 ASP 314 HB3 -0.15 0.08 -0.23 -0.04 2.70 2.35 2fyaA1 ASP 315 H -0.03 0.05 -0.27 -0.55 8.40 7.60 2fyaA1 ASP 315 HA 0.12 0.14 0.48 -0.75 4.63 4.61 2fyaA1 ASP 315 HB2 0.12 0.12 0.12 -0.04 2.71 3.03 2fyaA1 ASP 315 HB3 0.15 0.20 0.07 -0.04 2.70 3.08 2fyaA1 ASP 316 H -0.14 0.26 -0.28 -0.55 8.40 7.69 2fyaA1 ASP 316 HA 0.02 0.10 0.42 -0.75 4.63 4.42 2fyaA1 ASP 316 HB2 -0.04 -0.03 0.04 -0.04 2.71 2.65 2fyaA1 ASP 316 HB3 -0.35 0.09 0.14 -0.04 2.70 2.54 2fyaA1 ILE 317 H -0.16 0.29 -0.23 -0.55 8.25 7.61 2fyaA1 ILE 317 HA -0.10 0.12 0.41 -0.75 4.18 3.86 2fyaA1 ILE 317 HB -0.12 0.07 0.17 -0.04 1.89 1.97 2fyaA1 ILE 317 HG12 -0.35 0.05 0.04 -0.04 1.49 1.19 2fyaA1 ILE 317 HG13 -0.34 0.17 0.16 -0.04 1.21 1.16 2fyaA1 ILE 317 HG23 -0.08 0.01 -0.14 -0.04 0.93 0.68 2fyaA1 ILE 317 HD13 -1.03 -0.06 -0.06 -0.04 0.88 -0.31 2fyaA1 PHE 318 H 0.07 0.41 -0.22 -0.55 8.34 8.04 2fyaA1 PHE 318 HA -0.35 0.04 0.35 -0.75 4.62 3.90 2fyaA1 PHE 318 HB2 -0.15 0.03 0.11 -0.04 3.15 3.09 2fyaA1 PHE 318 HB3 -0.05 0.04 0.19 -0.04 3.06 3.19 2fyaA1 PHE 318 HD2 -0.15 0.02 -0.12 -0.04 7.28 6.98 2fyaA1 PHE 318 HE2 -0.04 -0.01 -0.05 -0.04 7.38 7.25 2fyaA1 PHE 318 HZ -0.01 -0.01 -0.04 -0.04 7.32 7.22 2fyaA1 ASN 319 H 0.10 0.52 -0.20 -0.55 8.53 8.41 2fyaA1 ASN 319 HA -0.05 -0.03 0.42 -0.75 4.76 4.35 2fyaA1 ASN 319 HB2 0.01 0.14 0.17 -0.04 2.88 3.17 2fyaA1 ASN 319 HB3 0.01 -0.08 0.06 -0.04 2.79 2.75 2fyaA1 ASN 319 HD21 0.11 0.15 -0.11 -0.04 7.03 7.14 2fyaA1 ASN 319 HD22 0.07 -0.06 -0.07 -0.04 7.74 7.64 2fyaA1 ARG 320 H -0.07 0.50 -0.22 -0.55 8.46 8.11 2fyaA1 ARG 320 HA -0.01 -0.00 0.44 -0.75 4.34 4.01 2fyaA1 ARG 320 HB2 -0.08 0.10 0.19 -0.04 1.90 2.08 2fyaA1 ARG 320 HB3 -0.06 0.04 0.08 -0.04 1.80 1.81 2fyaA1 ARG 320 HG2 -0.07 -0.09 0.06 -0.04 1.67 1.53 2fyaA1 ARG 320 HG3 -0.07 0.22 0.08 -0.04 1.67 1.86 2fyaA1 ARG 320 HD2 -0.05 -0.08 0.07 -0.04 3.22 3.12 2fyaA1 ARG 320 HD3 -0.09 0.36 0.10 -0.04 3.22 3.54 2fyaA1 LEU 321 H -0.21 0.48 -0.15 -0.55 8.37 7.94 2fyaA1 LEU 321 HA -0.12 0.03 0.32 -0.75 4.35 3.82 2fyaA1 LEU 321 HB2 -0.48 0.09 0.08 -0.04 1.64 1.29 2fyaA1 LEU 321 HB3 -0.24 -0.06 -0.07 -0.04 1.64 1.23 2fyaA1 LEU 321 HG -0.30 0.34 0.05 -0.04 1.64 1.68 2fyaA1 LEU 321 HD13 -0.69 -0.02 -0.10 -0.04 0.93 0.08 2fyaA1 LEU 321 HD23 -0.05 -0.03 -0.05 -0.04 0.89 0.72 2fyaA1 VAL 322 H -0.42 0.51 -0.05 -0.55 8.24 7.73 2fyaA1 VAL 322 HA -0.21 0.25 0.45 -0.75 4.13 3.86 2fyaA1 VAL 322 HB -0.21 0.04 0.16 -0.04 2.12 2.06 2fyaA1 VAL 322 HG13 -0.05 -0.03 -0.08 -0.04 0.97 0.77 2fyaA1 VAL 322 HG23 -0.69 0.03 0.05 -0.04 0.95 0.30 2fyaA1 PHE 323 H 0.04 0.60 -0.19 -0.55 8.34 8.23 2fyaA1 PHE 323 HA -0.07 -0.04 0.38 -0.75 4.62 4.14 2fyaA1 PHE 323 HB2 -0.07 0.03 0.14 -0.04 3.15 3.20 2fyaA1 PHE 323 HB3 -0.08 0.14 0.09 -0.04 3.06 3.17 2fyaA1 PHE 323 HD2 -0.05 0.02 -0.02 -0.04 7.28 7.19 2fyaA1 PHE 323 HE2 -0.03 -0.03 0.01 -0.04 7.38 7.29 2fyaA1 PHE 323 HZ -0.02 -0.04 0.02 -0.04 7.32 7.23 2fyaA1 ARG 324 H -0.06 0.44 -0.35 -0.55 8.46 7.94 2fyaA1 ARG 324 HA -0.19 0.07 0.69 -0.75 4.34 4.16 2fyaA1 ARG 324 HB2 -0.06 0.06 0.11 -0.04 1.90 1.97 2fyaA1 ARG 324 HB3 -0.06 -0.10 0.14 -0.04 1.80 1.75 2fyaA1 ARG 324 HG2 0.04 0.07 0.02 -0.04 1.67 1.76 2fyaA1 ARG 324 HG3 -0.02 0.02 -0.13 -0.04 1.67 1.50 2fyaA1 ARG 324 HD2 -0.05 -0.01 -0.02 -0.04 3.22 3.10 2fyaA1 ARG 324 HD3 0.05 -0.02 0.03 -0.04 3.22 3.24 2fyaA1 GLY 325 H -0.15 0.50 -0.49 -0.55 8.43 7.74 2fyaA1 GLY 325 HA2 -0.11 0.01 0.31 -0.51 4.01 3.71 2fyaA1 GLY 325 HA3 -0.10 0.01 0.50 -0.51 4.01 3.90 2fyaA1 MET 326 H -0.11 0.58 -0.01 -0.55 8.47 8.37 2fyaA1 MET 326 HA -0.04 0.11 0.78 -0.75 4.52 4.61 2fyaA1 MET 326 HB2 -0.11 -0.04 -0.00 -0.04 2.15 1.96 2fyaA1 MET 326 HB3 -0.05 -0.01 0.14 -0.04 2.03 2.08 2fyaA1 MET 326 HG2 -0.02 0.02 -0.08 -0.04 2.63 2.51 2fyaA1 MET 326 HG3 -0.05 0.09 -0.17 -0.04 2.56 2.39 2fyaA1 MET 326 HE3 -0.03 0.03 0.01 -0.04 2.10 2.07 2fyaA1 SER 327 H -0.03 0.12 0.17 -0.55 8.46 8.18 2fyaA1 SER 327 HA -0.08 0.17 0.76 -0.75 4.49 4.59 2fyaA1 SER 327 HB2 0.02 -0.05 0.12 -0.04 3.95 4.00 2fyaA1 SER 327 HB3 -0.01 0.04 -0.03 -0.04 3.93 3.89 2fyaA1 ILE 328 H 0.05 0.13 0.12 -0.55 8.25 8.00 2fyaA1 ILE 328 HA 0.06 0.31 0.92 -0.75 4.18 4.71 2fyaA1 ILE 328 HB 0.13 -0.04 0.08 -0.04 1.89 2.02 2fyaA1 ILE 328 HG12 0.20 -0.08 -0.06 -0.04 1.49 1.51 2fyaA1 ILE 328 HG13 0.23 0.05 -0.08 -0.04 1.21 1.38 2fyaA1 ILE 328 HG23 0.27 0.03 -0.16 -0.04 0.93 1.03 2fyaA1 ILE 328 HD13 -0.28 0.03 -0.29 -0.04 0.88 0.29 2fyaA1 SER 329 H 0.13 0.86 0.27 -0.55 8.46 9.16 2fyaA1 SER 329 HA 0.02 0.09 0.80 -0.75 4.49 4.65 2fyaA1 SER 329 HB2 0.05 -0.09 -0.06 -0.04 3.95 3.81 2fyaA1 SER 329 HB3 0.04 0.10 -0.07 -0.04 3.93 3.96 2fyaA1 ARG 330 H -0.04 0.20 0.16 -0.55 8.46 8.23 2fyaA1 ARG 330 HA -0.03 0.31 0.90 -0.75 4.34 4.76 2fyaA1 ARG 330 HB2 0.04 -0.10 -0.00 -0.04 1.90 1.79 2fyaA1 ARG 330 HB3 0.02 0.14 -0.03 -0.04 1.80 1.89 2fyaA1 ARG 330 HG2 0.16 0.17 0.07 -0.04 1.67 2.03 2fyaA1 ARG 330 HG3 0.16 -0.07 -0.41 -0.04 1.67 1.31 2fyaA1 ARG 330 HD2 0.12 -0.06 -0.06 -0.04 3.22 3.18 2fyaA1 ARG 330 HD3 0.13 -0.02 -0.05 -0.04 3.22 3.24 2fyaA1 PRO 331 HA -0.09 0.04 0.47 -0.51 4.44 4.35 2fyaA1 PRO 331 HB2 -0.01 0.00 -0.03 -0.04 2.28 2.20 2fyaA1 PRO 331 HB3 -0.06 0.02 0.09 -0.04 2.02 2.04 2fyaA1 PRO 331 HG2 -0.03 -0.05 -0.14 -0.04 2.03 1.77 2fyaA1 PRO 331 HG3 -0.04 0.13 0.05 -0.04 2.03 2.12 2fyaA1 PRO 331 HD2 -0.06 0.22 0.28 -0.04 3.68 4.08 2fyaA1 PRO 331 HD3 -0.11 0.14 0.15 -0.04 3.65 3.79 2fyaA1 ASN 332 H -0.01 0.09 0.13 -0.55 8.53 8.20 2fyaA1 ASN 332 HA -0.00 0.11 0.45 -0.75 4.76 4.56 2fyaA1 ASN 332 HB2 -0.00 0.09 0.14 -0.04 2.88 3.07 2fyaA1 ASN 332 HB3 -0.01 -0.07 0.09 -0.04 2.79 2.77 2fyaA1 ASN 332 HD21 -0.01 0.02 0.03 -0.04 7.03 7.03 2fyaA1 ASN 332 HD22 -0.00 0.06 0.04 -0.04 7.74 7.80 2fyaA1 ALA 333 H 0.01 0.16 0.14 -0.55 8.40 8.16 2fyaA1 ALA 333 HA 0.02 0.11 0.20 -0.75 4.34 3.92 2fyaA1 ALA 333 HB3 0.03 0.03 0.04 -0.04 1.41 1.46 2fyaA1 VAL 334 H -0.01 0.04 -0.27 -0.55 8.24 7.46 2fyaA1 VAL 334 HA -0.04 0.10 0.31 -0.75 4.13 3.75 2fyaA1 VAL 334 HB -0.04 -0.04 -0.00 -0.04 2.12 2.00 2fyaA1 VAL 334 HG13 -0.06 0.02 -0.10 -0.04 0.97 0.78 2fyaA1 VAL 334 HG23 -0.03 0.00 0.02 -0.04 0.95 0.90 2fyaA1 VAL 335 H -0.01 0.21 -0.29 -0.55 8.24 7.59 2fyaA1 VAL 335 HA -0.01 0.20 0.85 -0.75 4.13 4.41 2fyaA1 VAL 335 HB 0.05 -0.11 -0.04 -0.04 2.12 1.98 2fyaA1 VAL 335 HG13 -0.08 -0.01 -0.11 -0.04 0.97 0.73 2fyaA1 VAL 335 HG23 0.04 0.04 -0.19 -0.04 0.95 0.80 2fyaA1 GLY 336 H 0.01 0.25 -0.41 -0.55 8.43 7.73 2fyaA1 GLY 336 HA2 0.01 0.16 0.51 -0.51 4.01 4.19 2fyaA1 GLY 336 HA3 0.00 -0.02 0.23 -0.51 4.01 3.71 2fyaA1 THR 337 H 0.03 0.15 -0.50 -0.55 8.28 7.42 2fyaA1 THR 337 HA 0.17 0.24 0.52 -0.75 4.39 4.57 2fyaA1 THR 337 HB 0.19 -0.04 0.01 -0.04 4.32 4.44 2fyaA1 THR 337 HG23 0.02 0.04 0.04 -0.04 1.22 1.27 2fyaA1 THR 338 H 0.12 0.45 0.32 -0.55 8.28 8.62 2fyaA1 THR 338 HA 0.05 0.22 1.02 -0.75 4.39 4.93 2fyaA1 THR 338 HB 0.06 0.06 -0.18 -0.04 4.32 4.21 2fyaA1 THR 338 HG23 0.04 0.03 -0.30 -0.04 1.22 0.95 2fyaA1 ARG 339 H 0.04 0.85 0.31 -0.55 8.46 9.11 2fyaA1 ARG 339 HA 0.02 0.03 1.01 -0.75 4.34 4.65 2fyaA1 ARG 339 HB2 0.03 0.08 0.06 -0.04 1.90 2.02 2fyaA1 ARG 339 HB3 0.20 0.03 -0.06 -0.04 1.80 1.92 2fyaA1 ARG 339 HG2 0.06 -0.04 0.02 -0.04 1.67 1.67 2fyaA1 ARG 339 HG3 -0.01 0.04 -0.06 -0.04 1.67 1.59 2fyaA1 ARG 339 HD2 -0.08 0.00 0.06 -0.04 3.22 3.16 2fyaA1 ARG 339 HD3 -0.28 0.09 -0.01 -0.04 3.22 2.98 2fyaA1 HIS 340 H 0.07 0.13 0.20 -0.55 8.41 8.26 2fyaA1 HIS 340 HA -0.09 0.44 1.07 -0.75 4.63 5.29 2fyaA1 HIS 340 HB2 -0.16 -0.07 -0.01 -0.04 3.26 2.98 2fyaA1 HIS 340 HB3 -0.14 -0.07 0.11 -0.04 3.20 3.05 2fyaA1 HIS 340 HD2 -0.08 -0.01 -0.04 -0.04 6.97 6.79 2fyaA1 HIS 340 HE1 -0.03 -0.03 -0.06 -0.04 7.75 7.58 2fyaA1 ILE 341 H -0.60 0.59 0.27 -0.55 8.25 7.96 2fyaA1 ILE 341 HA -0.79 0.08 0.69 -0.75 4.18 3.41 2fyaA1 ILE 341 HB -1.14 -0.09 0.14 -0.04 1.89 0.76 2fyaA1 ILE 341 HG12 -2.55 0.01 -0.13 -0.04 1.49 -1.23 2fyaA1 ILE 341 HG13 -0.72 0.10 -0.09 -0.04 1.21 0.46 2fyaA1 ILE 341 HG23 -0.73 0.04 -0.03 -0.04 0.93 0.17 2fyaA1 ILE 341 HD13 -0.31 -0.00 -0.00 -0.04 0.88 0.53 2fyaA1 ARG 342 H -0.26 0.00 0.18 -0.55 8.46 7.82 2fyaA1 ARG 342 HA -0.12 0.08 0.47 -0.75 4.34 4.02 2fyaA1 ARG 342 HB2 -0.03 -0.03 0.09 -0.04 1.90 1.89 2fyaA1 ARG 342 HB3 0.00 0.04 -0.00 -0.04 1.80 1.79 2fyaA1 ARG 342 HG2 0.01 0.01 0.02 -0.04 1.67 1.67 2fyaA1 ARG 342 HG3 0.02 0.03 0.02 -0.04 1.67 1.69 2fyaA1 ARG 342 HD2 0.01 0.01 0.03 -0.04 3.22 3.23 2fyaA1 ARG 342 HD3 -0.14 -0.05 0.07 -0.04 3.22 3.05 2fyaA1 HIS 343 H 0.12 0.31 0.20 -0.55 8.41 8.49 2fyaA1 HIS 343 HA 0.06 0.13 0.81 -0.75 4.63 4.88 2fyaA1 HIS 343 HB2 0.20 0.08 -0.11 -0.04 3.26 3.39 2fyaA1 HIS 343 HB3 0.03 0.06 0.08 -0.04 3.20 3.33 2fyaA1 HIS 343 HD2 -0.71 -0.03 0.06 -0.04 6.97 6.24 2fyaA1 HIS 343 HE1 -0.09 0.04 0.01 -0.04 7.75 7.67 2fyaA1 SER 344 H -0.45 0.13 0.12 -0.55 8.46 7.71 2fyaA1 SER 344 HA 0.00 0.08 0.33 -0.75 4.49 4.15 2fyaA1 SER 344 HB2 -0.08 -0.03 0.06 -0.04 3.95 3.86 2fyaA1 SER 344 HB3 -0.01 0.03 0.09 -0.04 3.93 4.00 2fyaA1 ARG 345 H 0.62 -0.09 -0.75 -0.55 8.46 7.69 2fyaA1 ARG 345 HA 0.07 0.22 0.63 -0.75 4.34 4.50 2fyaA1 ARG 345 HB2 -0.05 -0.06 0.01 -0.04 1.90 1.76 2fyaA1 ARG 345 HB3 -0.05 0.03 0.05 -0.04 1.80 1.79 2fyaA1 ARG 345 HG2 0.01 0.05 0.02 -0.04 1.67 1.70 2fyaA1 ARG 345 HG3 0.05 -0.03 -0.09 -0.04 1.67 1.56 2fyaA1 ARG 345 HD2 -0.10 0.00 0.02 -0.04 3.22 3.10 2fyaA1 ARG 345 HD3 -0.05 0.02 0.00 -0.04 3.22 3.15 2fyaA1 ASN 352 HA -0.32 -0.05 0.24 -0.75 4.76 3.87 2fyaA1 ASN 352 HB2 -0.11 -0.06 0.04 -0.04 2.88 2.71 2fyaA1 ASN 352 HB3 -0.28 0.09 -0.02 -0.04 2.79 2.53 2fyaA1 ASN 352 HD21 -0.07 0.20 0.03 -0.04 7.03 7.15 2fyaA1 ASN 352 HD22 -0.22 -0.00 0.01 -0.04 7.74 7.49 2fyaA1 PRO 353 HA -0.02 0.03 0.50 -0.51 4.44 4.44 2fyaA1 PRO 353 HB2 0.14 -0.03 -0.01 -0.04 2.28 2.34 2fyaA1 PRO 353 HB3 0.02 -0.02 0.09 -0.04 2.02 2.06 2fyaA1 PRO 353 HG2 -0.63 -0.00 0.02 -0.04 2.03 1.37 2fyaA1 PRO 353 HG3 -0.99 -0.03 0.05 -0.04 2.03 1.01 2fyaA1 PRO 353 HD2 -1.32 0.14 0.19 -0.04 3.68 2.65 2fyaA1 PRO 353 HD3 -1.67 0.10 0.14 -0.04 3.65 2.18 2fyaA1 GLN 354 H -0.04 0.11 0.19 -0.55 8.47 8.18 2fyaA1 GLN 354 HA -0.17 0.23 0.87 -0.75 4.36 4.53 2fyaA1 GLN 354 HB2 -0.27 -0.05 0.05 -0.04 2.15 1.83 2fyaA1 GLN 354 HB3 -0.28 0.01 0.01 -0.04 2.02 1.72 2fyaA1 GLN 354 HG2 -0.14 0.05 -0.03 -0.04 2.40 2.25 2fyaA1 GLN 354 HG3 -0.11 0.14 -0.15 -0.04 2.39 2.23 2fyaA1 GLN 354 HE21 -0.10 -0.03 -0.00 -0.04 6.97 6.79 2fyaA1 GLN 354 HE22 -0.13 0.00 0.01 -0.04 7.69 7.54 2fyaA1 ARG 355 H -0.62 0.17 0.09 -0.55 8.46 7.55 2fyaA1 ARG 355 HA -0.27 -0.01 0.50 -0.75 4.34 3.81 2fyaA1 ARG 355 HB2 -1.48 -0.02 0.03 -0.04 1.90 0.38 2fyaA1 ARG 355 HB3 -0.48 -0.00 0.09 -0.04 1.80 1.37 2fyaA1 ARG 355 HG2 -0.13 0.21 -0.30 -0.04 1.67 1.41 2fyaA1 ARG 355 HG3 -0.15 -0.05 -0.01 -0.04 1.67 1.42 2fyaA1 ARG 355 HD2 -0.27 -0.08 -0.05 -0.04 3.22 2.79 2fyaA1 ARG 355 HD3 -0.18 -0.02 -0.07 -0.04 3.22 2.91 2fyaA1 PHE 356 H 0.35 0.05 0.21 -0.55 8.34 8.40 2fyaA1 PHE 356 HA -0.02 0.12 0.63 -0.75 4.62 4.60 2fyaA1 PHE 356 HB2 0.08 -0.05 0.07 -0.04 3.15 3.21 2fyaA1 PHE 356 HB3 0.07 -0.01 -0.01 -0.04 3.06 3.06 2fyaA1 PHE 356 HD2 0.08 -0.05 0.05 -0.04 7.28 7.32 2fyaA1 PHE 356 HE2 0.10 0.01 0.01 -0.04 7.38 7.46 2fyaA1 PHE 356 HZ 0.09 0.02 -0.01 -0.04 7.32 7.38 2fyaA1 ASP 357 H 0.11 0.10 0.09 -0.55 8.40 8.14 2fyaA1 ASP 357 HA 0.05 0.21 0.56 -0.75 4.63 4.70 2fyaA1 ASP 357 HB2 0.01 0.12 0.11 -0.04 2.71 2.90 2fyaA1 ASP 357 HB3 0.04 -0.03 0.24 -0.04 2.70 2.91 2fyaA1 ARG 358 H 0.06 0.13 0.12 -0.55 8.46 8.23 2fyaA1 ARG 358 HA 0.08 -0.04 0.33 -0.75 4.34 3.96 2fyaA1 ARG 358 HB2 0.23 -0.04 0.15 -0.04 1.90 2.20 2fyaA1 ARG 358 HB3 0.11 0.03 0.00 -0.04 1.80 1.91 2fyaA1 ARG 358 HG2 0.17 0.14 -1.24 -0.04 1.67 0.70 2fyaA1 ARG 358 HG3 0.19 0.03 -0.16 -0.04 1.67 1.69 2fyaA1 ARG 358 HD2 0.25 0.01 -0.19 -0.04 3.22 3.25 2fyaA1 ARG 358 HD3 0.39 -0.01 -0.14 -0.04 3.22 3.43 2fyaA1 ILE 359 H 0.05 0.07 -0.34 -0.55 8.25 7.49 2fyaA1 ILE 359 HA 0.04 0.20 0.45 -0.75 4.18 4.12 2fyaA1 ILE 359 HB 0.03 -0.09 0.07 -0.04 1.89 1.86 2fyaA1 ILE 359 HG12 0.09 0.10 0.01 -0.04 1.49 1.65 2fyaA1 ILE 359 HG13 0.06 -0.05 -0.07 -0.04 1.21 1.11 2fyaA1 ILE 359 HG23 0.03 0.03 -0.10 -0.04 0.93 0.85 2fyaA1 ILE 359 HD13 0.06 0.01 -0.01 -0.04 0.88 0.91 2fyaA1 ALA 360 H 0.02 0.05 -0.06 -0.55 8.40 7.87 2fyaA1 ALA 360 HA -0.04 0.16 0.41 -0.75 4.34 4.12 2fyaA1 ALA 360 HB3 0.00 0.02 0.05 -0.04 1.41 1.44 2fyaA1 HIS 361 H 0.11 -0.05 -0.41 -0.55 8.41 7.51 2fyaA1 HIS 361 HA -0.04 0.09 0.37 -0.75 4.63 4.30 2fyaA1 HIS 361 HB2 -0.02 -0.07 0.06 -0.04 3.26 3.18 2fyaA1 HIS 361 HB3 0.01 0.14 0.07 -0.04 3.20 3.37 2fyaA1 HIS 361 HD2 -0.03 0.01 0.02 -0.04 6.97 6.92 2fyaA1 HIS 361 HE1 -0.07 -0.01 -0.08 -0.04 7.75 7.55 2fyaA1 THR 362 H 0.01 0.48 -0.19 -0.55 8.28 8.04 2fyaA1 THR 362 HA -0.18 0.00 0.40 -0.75 4.39 3.86 2fyaA1 THR 362 HB -0.07 0.12 0.16 -0.04 4.32 4.49 2fyaA1 THR 362 HG23 -0.09 -0.00 -0.10 -0.04 1.22 0.99 2fyaA1 LYS 363 H -0.16 0.41 -0.18 -0.55 8.42 7.93 2fyaA1 LYS 363 HA -0.55 0.08 0.36 -0.75 4.32 3.45 2fyaA1 LYS 363 HB2 -0.35 0.03 0.12 -0.04 1.87 1.63 2fyaA1 LYS 363 HB3 -0.23 0.01 0.10 -0.04 1.79 1.64 2fyaA1 LYS 363 HG2 -0.63 0.02 -0.01 -0.04 1.46 0.80 2fyaA1 LYS 363 HG3 -1.41 0.03 0.04 -0.04 1.46 0.08 2fyaA1 LYS 363 HD2 -0.15 -0.02 -0.05 -0.04 1.69 1.43 2fyaA1 LYS 363 HD3 -0.12 0.00 -0.03 -0.04 1.68 1.50 2fyaA1 LYS 363 HE2 0.04 0.04 -0.00 -0.04 2.99 3.02 2fyaA1 LYS 363 HE3 -0.10 -0.03 -0.01 -0.04 2.99 2.81 2fyaA1 GLU 364 H -0.13 0.40 -0.20 -0.55 8.60 8.12 2fyaA1 GLU 364 HA -0.09 0.03 0.45 -0.75 4.29 3.92 2fyaA1 GLU 364 HB2 -0.04 -0.04 0.11 -0.04 2.09 2.07 2fyaA1 GLU 364 HB3 -0.03 0.07 0.20 -0.04 1.99 2.18 2fyaA1 GLU 364 HG2 -0.01 0.03 -0.24 -0.04 2.34 2.08 2fyaA1 GLU 364 HG3 -0.01 -0.03 0.01 -0.04 2.34 2.27 2fyaA1 THR 365 H -0.20 0.45 -0.20 -0.55 8.28 7.79 2fyaA1 THR 365 HA -0.09 0.20 0.97 -0.75 4.39 4.71 2fyaA1 THR 365 HB -0.16 -0.09 0.03 -0.04 4.32 4.05 2fyaA1 THR 365 HG23 -0.18 -0.01 -0.07 -0.04 1.22 0.92 2fyaA1 MET 366 H -0.16 0.69 0.08 -0.55 8.47 8.54 2fyaA1 MET 366 HA -0.10 0.06 0.33 -0.75 4.52 4.06 2fyaA1 MET 366 HB2 -0.08 0.14 0.07 -0.04 2.15 2.23 2fyaA1 MET 366 HB3 -0.11 -0.03 0.15 -0.04 2.03 2.00 2fyaA1 MET 366 HG2 -0.17 0.11 0.11 -0.04 2.63 2.64 2fyaA1 MET 366 HG3 -0.06 -0.03 -0.10 -0.04 2.56 2.34 2fyaA1 MET 366 HE3 0.02 0.04 0.01 -0.04 2.10 2.13 2fyaA1 LEU 367 H -0.07 0.15 -0.25 -0.55 8.37 7.65 2fyaA1 LEU 367 HA -0.05 0.19 0.48 -0.75 4.35 4.22 2fyaA1 LEU 367 HB2 -0.03 0.00 -0.01 -0.04 1.64 1.57 2fyaA1 LEU 367 HB3 -0.02 -0.03 0.06 -0.04 1.64 1.61 2fyaA1 LEU 367 HG -0.01 0.01 -0.03 -0.04 1.64 1.57 2fyaA1 LEU 367 HD13 0.02 -0.01 -0.01 -0.04 0.93 0.89 2fyaA1 LEU 367 HD23 -0.01 0.03 -0.16 -0.04 0.89 0.71 2fyaA1 SER 368 H -0.05 0.32 -0.30 -0.55 8.46 7.89 2fyaA1 SER 368 HA -0.02 0.21 0.94 -0.75 4.49 4.86 2fyaA1 SER 368 HB2 -0.01 -0.06 0.09 -0.04 3.95 3.93 2fyaA1 SER 368 HB3 -0.02 -0.02 -0.01 -0.04 3.93 3.84 2fyaA1 ASP 369 H -0.05 0.43 -0.19 -0.55 8.40 8.05 2fyaA1 ASP 369 HA -0.00 0.05 0.79 -0.75 4.63 4.71 2fyaA1 ASP 369 HB2 0.01 0.02 -0.11 -0.04 2.71 2.59 2fyaA1 ASP 369 HB3 -0.04 0.17 0.05 -0.04 2.70 2.84 2fyaA1 GLY 370 H -0.02 0.12 -0.01 -0.55 8.43 7.97 2fyaA1 GLY 370 HA2 -0.07 0.26 0.30 -0.51 4.01 3.99 2fyaA1 GLY 370 HA3 -0.12 0.50 0.44 -0.51 4.01 4.32 2fyaA1 LEU 371 H -0.19 0.63 0.01 -0.55 8.37 8.27 2fyaA1 LEU 371 HA 0.00 0.03 0.36 -0.75 4.35 3.99 2fyaA1 LEU 371 HB2 -0.15 -0.03 -0.07 -0.04 1.64 1.34 2fyaA1 LEU 371 HB3 -0.09 0.01 -0.02 -0.04 1.64 1.50 2fyaA1 LEU 371 HG 0.07 0.05 -0.23 -0.04 1.64 1.49 2fyaA1 LEU 371 HD13 0.21 -0.01 -0.02 -0.04 0.93 1.07 2fyaA1 LEU 371 HD23 0.12 0.00 -0.09 -0.04 0.89 0.88 2fyaA1 ASN 372 H -0.04 0.16 -0.18 -0.55 8.53 7.92 2fyaA1 ASN 372 HA 0.01 0.08 0.31 -0.75 4.76 4.41 2fyaA1 ASN 372 HB2 -0.00 0.01 0.03 -0.04 2.88 2.88 2fyaA1 ASN 372 HB3 -0.01 -0.01 0.06 -0.04 2.79 2.79 2fyaA1 ASN 372 HD21 -0.02 0.38 0.13 -0.04 7.03 7.48 2fyaA1 ASN 372 HD22 -0.01 -0.10 0.03 -0.04 7.74 7.61 2fyaA1 SER 373 H 0.00 0.01 -0.48 -0.55 8.46 7.44 2fyaA1 SER 373 HA 0.02 0.22 0.74 -0.75 4.49 4.72 2fyaA1 SER 373 HB2 0.03 -0.05 0.13 -0.04 3.95 4.02 2fyaA1 SER 373 HB3 0.01 0.15 0.01 -0.04 3.93 4.06 2fyaA1 LEU 374 H 0.04 0.29 -0.27 -0.55 8.37 7.89 2fyaA1 LEU 374 HA 0.09 -0.08 0.44 -0.75 4.35 4.05 2fyaA1 LEU 374 HB2 0.07 0.02 0.08 -0.04 1.64 1.77 2fyaA1 LEU 374 HB3 0.12 0.16 0.11 -0.04 1.64 2.00 2fyaA1 LEU 374 HG 0.45 -0.03 -0.41 -0.04 1.64 1.61 2fyaA1 LEU 374 HD13 0.08 -0.03 -0.07 -0.04 0.93 0.88 2fyaA1 LEU 374 HD23 0.16 -0.03 -0.21 -0.04 0.89 0.77 2fyaA1 THR 375 H 0.15 0.19 0.23 -0.55 8.28 8.31 2fyaA1 THR 375 HA -0.00 0.19 0.86 -0.75 4.39 4.68 2fyaA1 THR 375 HB 0.02 -0.05 0.03 -0.04 4.32 4.29 2fyaA1 THR 375 HG23 0.04 0.09 -0.19 -0.04 1.22 1.13 2fyaA1 TYR 376 H -0.24 0.35 0.19 -0.55 8.29 8.04 2fyaA1 TYR 376 HA 0.06 0.14 0.55 -0.75 4.56 4.55 2fyaA1 TYR 376 HB2 0.05 -0.05 -0.06 -0.04 3.06 2.96 2fyaA1 TYR 376 HB3 0.05 0.14 -0.16 -0.04 2.98 2.96 2fyaA1 TYR 376 HD2 0.04 -0.04 -0.51 -0.04 7.15 6.60 2fyaA1 TYR 376 HE2 0.04 0.03 -0.18 -0.04 6.85 6.69 2fyaA1 GLN 377 H 0.20 0.51 0.29 -0.55 8.47 8.92 2fyaA1 GLN 377 HA 0.01 0.21 0.96 -0.75 4.36 4.79 2fyaA1 GLN 377 HB2 0.08 -0.09 0.16 -0.04 2.15 2.26 2fyaA1 GLN 377 HB3 0.05 0.06 -0.04 -0.04 2.02 2.05 2fyaA1 GLN 377 HG2 0.00 0.07 -0.02 -0.04 2.40 2.42 2fyaA1 GLN 377 HG3 0.03 -0.02 -0.22 -0.04 2.39 2.14 2fyaA1 GLN 377 HE21 0.02 -0.02 -0.02 -0.04 6.97 6.91 2fyaA1 GLN 377 HE22 0.01 0.04 -0.02 -0.04 7.69 7.68 2fyaA1 VAL 378 H 0.08 0.23 0.10 -0.55 8.24 8.10 2fyaA1 VAL 378 HA 0.16 0.12 0.73 -0.75 4.13 4.39 2fyaA1 VAL 378 HB 0.09 0.01 0.14 -0.04 2.12 2.33 2fyaA1 VAL 378 HG13 0.09 0.00 -0.17 -0.04 0.97 0.86 2fyaA1 VAL 378 HG23 0.26 0.01 -0.11 -0.04 0.95 1.07 2fyaA1 LEU 379 H 0.09 0.60 0.44 -0.55 8.37 8.96 2fyaA1 LEU 379 HA 0.05 0.16 0.82 -0.75 4.35 4.63 2fyaA1 LEU 379 HB2 0.07 -0.00 -0.00 -0.04 1.64 1.66 2fyaA1 LEU 379 HB3 0.05 -0.03 0.06 -0.04 1.64 1.69 2fyaA1 LEU 379 HG 0.08 0.03 -0.04 -0.04 1.64 1.67 2fyaA1 LEU 379 HD13 0.06 -0.02 -0.07 -0.04 0.93 0.86 2fyaA1 LEU 379 HD23 0.05 0.01 -0.14 -0.04 0.89 0.77 2fyaA1 ASP 380 H 0.07 0.39 0.23 -0.55 8.40 8.54 2fyaA1 ASP 380 HA 0.03 0.14 0.58 -0.75 4.63 4.63 2fyaA1 ASP 380 HB2 0.05 0.09 -0.29 -0.04 2.71 2.52 2fyaA1 ASP 380 HB3 0.06 -0.12 0.01 -0.04 2.70 2.61 2fyaA1 VAL 381 H 0.01 0.31 0.14 -0.55 8.24 8.15 2fyaA1 VAL 381 HA 0.03 0.25 0.93 -0.75 4.13 4.58 2fyaA1 VAL 381 HB 0.01 -0.01 0.11 -0.04 2.12 2.19 2fyaA1 VAL 381 HG13 0.02 0.00 -0.17 -0.04 0.97 0.78 2fyaA1 VAL 381 HG23 0.06 -0.01 -0.15 -0.04 0.95 0.81 2fyaA1 GLN 382 H -0.06 0.71 0.27 -0.55 8.47 8.85 2fyaA1 GLN 382 HA -0.24 0.17 0.94 -0.75 4.36 4.48 2fyaA1 GLN 382 HB2 -0.26 -0.04 0.16 -0.04 2.15 1.97 2fyaA1 GLN 382 HB3 -0.98 0.02 -0.07 -0.04 2.02 0.96 2fyaA1 GLN 382 HG2 -0.05 -0.06 -0.26 -0.04 2.40 1.99 2fyaA1 GLN 382 HG3 0.00 -0.04 -0.06 -0.04 2.39 2.26 2fyaA1 GLN 382 HE21 -0.04 0.01 0.01 -0.04 6.97 6.92 2fyaA1 GLN 382 HE22 -0.02 -0.06 -0.09 -0.04 7.69 7.48 2fyaA1 ARG 383 H -0.28 0.22 0.12 -0.55 8.46 7.97 2fyaA1 ARG 383 HA -0.23 0.18 1.09 -0.75 4.34 4.62 2fyaA1 ARG 383 HB2 -0.14 -0.03 0.16 -0.04 1.90 1.85 2fyaA1 ARG 383 HB3 -0.12 0.05 -0.02 -0.04 1.80 1.66 2fyaA1 ARG 383 HG2 -0.09 0.03 -0.06 -0.04 1.67 1.50 2fyaA1 ARG 383 HG3 -0.08 -0.05 -0.10 -0.04 1.67 1.40 2fyaA1 ARG 383 HD2 -0.06 -0.02 -0.06 -0.04 3.22 3.04 2fyaA1 ARG 383 HD3 -0.05 0.10 -0.08 -0.04 3.22 3.14 2fyaA1 TYR 384 H -0.29 0.80 0.37 -0.55 8.29 8.63 2fyaA1 TYR 384 HA -0.16 0.20 0.89 -0.75 4.56 4.74 2fyaA1 TYR 384 HB2 -0.78 -0.01 0.05 -0.04 3.06 2.29 2fyaA1 TYR 384 HB3 -0.25 -0.03 0.11 -0.04 2.98 2.77 2fyaA1 TYR 384 HD2 -0.69 0.06 -0.06 -0.04 7.15 6.42 2fyaA1 TYR 384 HE2 -0.08 -0.01 -0.05 -0.04 6.85 6.66 2fyaA1 PRO 385 HA -0.01 0.05 0.36 -0.51 4.44 4.33 2fyaA1 PRO 385 HB2 0.03 -0.01 0.06 -0.04 2.28 2.32 2fyaA1 PRO 385 HB3 0.00 0.15 0.06 -0.04 2.02 2.19 2fyaA1 PRO 385 HG2 0.03 0.02 0.08 -0.04 2.03 2.11 2fyaA1 PRO 385 HG3 0.01 0.07 0.09 -0.04 2.03 2.17 2fyaA1 PRO 385 HD2 0.09 0.04 0.18 -0.04 3.68 3.95 2fyaA1 PRO 385 HD3 0.08 0.16 0.23 -0.04 3.65 4.08 2fyaA1 LEU 386 H 0.12 -0.01 -0.29 -0.55 8.37 7.64 2fyaA1 LEU 386 HA 0.07 0.32 0.86 -0.75 4.35 4.85 2fyaA1 LEU 386 HB2 0.35 -0.09 -0.04 -0.04 1.64 1.81 2fyaA1 LEU 386 HB3 0.35 0.05 0.07 -0.04 1.64 2.08 2fyaA1 LEU 386 HG 0.05 -0.13 -0.20 -0.04 1.64 1.32 2fyaA1 LEU 386 HD13 0.09 -0.02 -0.10 -0.04 0.93 0.86 2fyaA1 LEU 386 HD23 -0.25 0.07 -0.15 -0.04 0.89 0.52 2fyaA1 TYR 387 H 0.06 0.25 -0.25 -0.55 8.29 7.80 2fyaA1 TYR 387 HA 0.03 0.33 0.25 -0.75 4.56 4.42 2fyaA1 TYR 387 HB2 -0.02 0.03 -0.04 -0.04 3.06 2.99 2fyaA1 TYR 387 HB3 0.10 0.22 -0.13 -0.04 2.98 3.13 2fyaA1 TYR 387 HD2 0.04 0.02 -0.43 -0.04 7.15 6.74 2fyaA1 TYR 387 HE2 -0.10 -0.04 -0.13 -0.04 6.85 6.54 2fyaA1 THR 388 H -0.04 0.70 0.35 -0.55 8.28 8.74 2fyaA1 THR 388 HA -0.13 0.12 1.15 -0.75 4.39 4.78 2fyaA1 THR 388 HB -0.39 0.12 0.28 -0.04 4.32 4.29 2fyaA1 THR 388 HG23 0.05 -0.04 -0.18 -0.04 1.22 1.01 2fyaA1 GLN 389 H -0.05 0.85 0.38 -0.55 8.47 9.11 2fyaA1 GLN 389 HA 0.16 0.29 1.20 -0.75 4.36 5.25 2fyaA1 GLN 389 HB2 0.40 -0.03 -0.04 -0.04 2.15 2.44 2fyaA1 GLN 389 HB3 0.22 -0.05 0.14 -0.04 2.02 2.30 2fyaA1 GLN 389 HG2 0.17 -0.05 -0.30 -0.04 2.40 2.17 2fyaA1 GLN 389 HG3 0.15 0.13 -0.02 -0.04 2.39 2.61 2fyaA1 GLN 389 HE21 0.26 -0.06 -0.09 -0.04 6.97 7.05 2fyaA1 GLN 389 HE22 0.21 0.01 -0.13 -0.04 7.69 7.74 2fyaA1 ILE 390 H 0.12 0.65 0.30 -0.55 8.25 8.78 2fyaA1 ILE 390 HA 0.08 0.24 1.04 -0.75 4.18 4.79 2fyaA1 ILE 390 HB 0.09 -0.05 0.13 -0.04 1.89 2.02 2fyaA1 ILE 390 HG12 0.12 0.02 -0.14 -0.04 1.49 1.46 2fyaA1 ILE 390 HG13 0.18 -0.03 -0.22 -0.04 1.21 1.10 2fyaA1 ILE 390 HG23 0.09 0.00 -0.14 -0.04 0.93 0.84 2fyaA1 ILE 390 HD13 0.18 0.02 -0.12 -0.04 0.88 0.91 2fyaA1 THR 391 H 0.09 0.72 0.32 -0.55 8.28 8.85 2fyaA1 THR 391 HA 0.11 0.28 0.94 -0.75 4.39 4.97 2fyaA1 THR 391 HB 0.08 -0.07 0.18 -0.04 4.32 4.47 2fyaA1 THR 391 HG23 0.09 -0.00 -0.14 -0.04 1.22 1.13 2fyaA1 VAL 392 H 0.09 0.71 0.41 -0.55 8.24 8.89 2fyaA1 VAL 392 HA 0.11 0.19 1.33 -0.75 4.13 5.01 2fyaA1 VAL 392 HB 0.12 0.02 -0.17 -0.04 2.12 2.05 2fyaA1 VAL 392 HG13 0.06 -0.01 -0.35 -0.04 0.97 0.63 2fyaA1 VAL 392 HG23 -0.01 0.01 -0.10 -0.04 0.95 0.80 2fyaA1 ASP 393 H 0.13 0.71 0.36 -0.55 8.40 9.05 2fyaA1 ASP 393 HA 0.10 0.14 0.86 -0.75 4.63 4.97 2fyaA1 ASP 393 HB2 0.08 0.01 0.09 -0.04 2.71 2.85 2fyaA1 ASP 393 HB3 0.09 -0.00 0.27 -0.04 2.70 3.02 2fyaA1 ILE 394 H 0.13 0.26 0.11 -0.55 8.25 8.21 2fyaA1 ILE 394 HA 0.19 0.20 0.89 -0.75 4.18 4.71 2fyaA1 ILE 394 HB 0.09 0.04 0.15 -0.04 1.89 2.12 2fyaA1 ILE 394 HG12 0.07 -0.02 0.04 -0.04 1.49 1.54 2fyaA1 ILE 394 HG13 0.24 0.19 -0.14 -0.04 1.21 1.46 2fyaA1 ILE 394 HG23 -0.00 -0.01 -0.18 -0.04 0.93 0.70 2fyaA1 ILE 394 HD13 -0.13 -0.02 -0.02 -0.04 0.88 0.66 2fyaA1 GLY 395 H 0.14 -0.07 -0.27 -0.55 8.43 7.68 2fyaA1 GLY 395 HA2 0.07 -0.02 0.25 -0.51 4.01 3.80 2fyaA1 GLY 395 HA3 0.15 0.17 0.44 -0.51 4.01 4.26 2fyaA1 THR 396 H -0.11 0.22 0.15 -0.55 8.28 8.00 2fyaA1 THR 396 HA -0.60 0.19 0.83 -0.75 4.39 4.05 2fyaA1 THR 396 HB -0.31 0.06 0.05 -0.04 4.32 4.08 2fyaA1 THR 396 HG23 -0.10 -0.04 -0.15 -0.04 1.22 0.89 2fyaA1 PRO 397 HA -1.61 -0.00 0.40 -0.51 4.44 2.72 2fyaA1 PRO 397 HB2 -0.39 0.08 0.04 -0.04 2.28 1.98 2fyaA1 PRO 397 HB3 -1.27 -0.01 0.13 -0.04 2.02 0.83 2fyaA1 PRO 397 HG2 -0.40 0.03 0.13 -0.04 2.03 1.75 2fyaA1 PRO 397 HG3 -0.45 0.02 0.12 -0.04 2.03 1.68 2fyaA1 PRO 397 HD2 -0.57 0.03 0.23 -0.04 3.68 3.33 2fyaA1 PRO 397 HD3 -1.16 0.15 0.18 -0.04 3.65 2.78 2fyaA1 SER 398 H -0.05 0.08 0.13 -0.55 8.46 8.08 2fyaA1 SER 398 HA -0.07 0.22 0.63 -0.75 4.49 4.52 2fyaA1 SER 398 HB2 0.11 -0.01 0.12 -0.04 3.95 4.13 2fyaA1 SER 398 HB3 0.04 0.00 0.09 -0.04 3.93 4.02