============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. HIS 3 0.900 -19.584 -9.848 -59.338 -99.200 -91.000 TRP 7 1.040 -19.153 -5.335 -53.511 -99.200 -91.000 TRP6 7 1.020 -17.804 -4.875 -51.632 -99.200 -91.000 TYR 21 0.840 -21.724 -10.369 -30.936 -99.200 -91.000 TYR 25 0.840 -20.481 -8.870 -26.489 -99.200 -91.000 HIS 27 0.900 -26.334 0.772 -23.095 -99.200 -91.000 TYR 32 0.840 -20.023 -4.716 -14.171 -99.200 -91.000 TYR 35 0.840 -14.850 -1.671 -10.221 -99.200 -91.000 PHE 38 1.000 -17.728 -0.693 -4.921 -99.200 -91.000 TRP 48 1.040 -16.138 8.221 4.648 -99.200 -91.000 TRP6 48 1.020 -17.570 7.134 3.123 -99.200 -91.000 TYR 63 0.840 -23.867 3.846 -12.075 -99.200 -91.000 TYR 69 0.840 -30.166 -6.122 -25.636 -99.200 -91.000 TRP 83 1.040 -28.116 -9.680 -26.453 -99.200 -91.000 TRP6 83 1.020 -25.795 -9.738 -26.861 -99.200 -91.000 TYR 101 0.840 -40.410 -9.922 -19.017 -99.200 -91.000 TYR 119 0.840 -11.086 -3.902 9.055 -99.200 -91.000 TRP 122 1.040 -17.536 -4.951 6.384 -99.200 -91.000 TRP6 122 1.020 -15.821 -3.392 5.949 -99.200 -91.000 PHE 126 1.000 -15.826 -3.183 0.859 -99.200 -91.000 TYR 143 0.840 -16.875 -3.790 -27.246 -99.200 -91.000 PHE 150 1.000 -18.152 -5.566 -37.710 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jaaA1 ILE 129 HA -0.01 0.02 0.23 -0.75 4.18 3.67 2jaaA1 ILE 129 HB -0.02 0.06 0.04 -0.04 1.89 1.93 2jaaA1 ILE 129 HG12 -0.04 -0.37 0.06 -0.04 1.49 1.10 2jaaA1 ILE 129 HG13 -0.01 0.03 -0.32 -0.04 1.21 0.88 2jaaA1 ILE 129 HG23 -0.06 0.00 0.06 -0.04 0.93 0.89 2jaaA1 ILE 129 HD13 -0.03 0.02 -0.07 -0.04 0.88 0.76 2jaaA1 SER 130 H -0.01 0.05 0.11 -0.55 8.46 8.07 2jaaA1 SER 130 HA 0.05 0.19 0.46 -0.75 4.49 4.44 2jaaA1 SER 130 HB2 0.05 0.12 0.21 -0.04 3.95 4.29 2jaaA1 SER 130 HB3 0.03 0.22 -0.47 -0.04 3.93 3.66 2jaaA1 HIS 131 H 0.02 0.12 0.14 -0.55 8.41 8.15 2jaaA1 HIS 131 HA 0.04 0.07 0.39 -0.75 4.63 4.39 2jaaA1 HIS 131 HB2 0.04 0.12 -0.36 -0.04 3.26 3.02 2jaaA1 HIS 131 HB3 0.08 0.06 0.16 -0.04 3.20 3.45 2jaaA1 HIS 131 HD2 0.03 0.02 -0.02 -0.04 6.97 6.95 2jaaA1 HIS 131 HE1 0.05 0.04 0.04 -0.04 7.75 7.83 2jaaA1 ARG 132 H 0.14 0.08 -0.60 -0.55 8.46 7.53 2jaaA1 ARG 132 HA 0.24 0.25 0.92 -0.75 4.34 5.01 2jaaA1 ARG 132 HB2 0.10 0.11 0.03 -0.04 1.90 2.10 2jaaA1 ARG 132 HB3 0.09 0.02 -0.03 -0.04 1.80 1.84 2jaaA1 ARG 132 HG2 0.09 -0.04 0.05 -0.04 1.67 1.73 2jaaA1 ARG 132 HG3 0.07 0.06 0.03 -0.04 1.67 1.80 2jaaA1 ARG 132 HD2 0.04 -0.01 -0.03 -0.04 3.22 3.18 2jaaA1 ARG 132 HD3 0.02 0.03 -0.00 -0.04 3.22 3.23 2jaaA1 GLU 133 H 0.08 0.09 0.02 -0.55 8.60 8.25 2jaaA1 GLU 133 HA 0.07 0.14 0.39 -0.75 4.29 4.13 2jaaA1 GLU 133 HB2 0.04 -0.01 0.07 -0.04 2.09 2.15 2jaaA1 GLU 133 HB3 0.03 0.05 -0.12 -0.04 1.99 1.90 2jaaA1 GLU 133 HG2 0.03 0.07 0.01 -0.04 2.34 2.41 2jaaA1 GLU 133 HG3 0.02 0.04 -0.00 -0.04 2.34 2.37 2jaaA1 LEU 134 H 0.08 -0.09 -0.70 -0.55 8.37 7.12 2jaaA1 LEU 134 HA -0.03 0.14 0.41 -0.75 4.35 4.12 2jaaA1 LEU 134 HB2 0.01 -0.06 -0.10 -0.04 1.64 1.45 2jaaA1 LEU 134 HB3 -0.17 0.16 -0.10 -0.04 1.64 1.49 2jaaA1 LEU 134 HG -0.07 -0.18 -0.01 -0.04 1.64 1.34 2jaaA1 LEU 134 HD13 -0.21 0.04 0.02 -0.04 0.93 0.74 2jaaA1 LEU 134 HD23 -0.09 0.03 -0.02 -0.04 0.89 0.77 2jaaA1 TRP 135 H 0.24 0.21 -0.16 -0.55 7.97 7.72 2jaaA1 TRP 135 HA 0.02 0.09 0.39 -0.75 4.62 4.36 2jaaA1 TRP 135 HB2 0.03 0.05 0.21 -0.04 3.23 3.48 2jaaA1 TRP 135 HB3 0.02 0.01 -0.00 -0.04 3.23 3.22 2jaaA1 TRP 135 HD1 0.07 0.14 0.15 -0.04 7.22 7.53 2jaaA1 TRP 135 HE1 0.04 0.02 -0.01 -0.04 10.20 10.21 2jaaA1 TRP 135 HE3 0.01 -0.09 0.05 -0.04 7.59 7.52 2jaaA1 TRP 135 HZ2 0.01 0.29 0.18 -0.04 7.44 7.87 2jaaA1 TRP 135 HZ3 -0.00 -0.04 0.03 -0.04 7.13 7.08 2jaaA1 TRP 135 HH2 -0.00 0.00 0.11 -0.04 7.19 7.26 2jaaA1 ALA 136 H 0.21 0.51 -0.25 -0.55 8.40 8.32 2jaaA1 ALA 136 HA 0.14 0.02 0.38 -0.75 4.34 4.13 2jaaA1 ALA 136 HB3 0.09 0.02 0.05 -0.04 1.41 1.52 2jaaA1 LYS 137 H 0.06 0.26 -0.57 -0.55 8.42 7.62 2jaaA1 LYS 137 HA 0.03 -0.01 0.44 -0.75 4.32 4.02 2jaaA1 LYS 137 HB2 -0.01 0.10 0.39 -0.04 1.87 2.31 2jaaA1 LYS 137 HB3 -0.03 -0.05 0.02 -0.04 1.79 1.70 2jaaA1 LYS 137 HG2 0.00 -0.06 0.06 -0.04 1.46 1.43 2jaaA1 LYS 137 HG3 0.01 0.05 0.06 -0.04 1.46 1.54 2jaaA1 LYS 137 HD2 -0.03 -0.05 -0.01 -0.04 1.69 1.56 2jaaA1 LYS 137 HD3 -0.02 -0.01 -0.01 -0.04 1.68 1.60 2jaaA1 LYS 137 HE2 -0.00 -0.00 -0.05 -0.04 2.99 2.90 2jaaA1 LYS 137 HE3 -0.02 -0.03 -0.04 -0.04 2.99 2.86 2jaaA1 ILE 138 H -0.02 0.53 0.02 -0.55 8.25 8.23 2jaaA1 ILE 138 HA -0.02 0.01 0.47 -0.75 4.18 3.88 2jaaA1 ILE 138 HB -0.13 -0.01 0.06 -0.04 1.89 1.76 2jaaA1 ILE 138 HG12 0.10 0.06 -0.04 -0.04 1.49 1.57 2jaaA1 ILE 138 HG13 0.06 -0.06 -0.63 -0.04 1.21 0.53 2jaaA1 ILE 138 HG23 -0.28 0.03 0.06 -0.04 0.93 0.69 2jaaA1 ILE 138 HD13 -0.14 0.01 -0.10 -0.04 0.88 0.62 2jaaA1 ALA 139 H 0.13 0.58 -0.22 -0.55 8.40 8.34 2jaaA1 ALA 139 HA 0.13 0.01 0.43 -0.75 4.34 4.16 2jaaA1 ALA 139 HB3 0.14 0.03 0.09 -0.04 1.41 1.63 2jaaA1 ASN 140 H 0.07 0.55 -0.14 -0.55 8.53 8.46 2jaaA1 ASN 140 HA 0.07 0.01 0.44 -0.75 4.76 4.53 2jaaA1 ASN 140 HB2 0.05 0.03 0.13 -0.04 2.88 3.05 2jaaA1 ASN 140 HB3 0.04 0.14 0.17 -0.04 2.79 3.10 2jaaA1 ASN 140 HD21 0.04 -0.03 -0.09 -0.04 7.03 6.91 2jaaA1 ASN 140 HD22 0.04 0.05 -0.25 -0.04 7.74 7.54 2jaaA1 SER 141 H 0.05 0.45 -0.16 -0.55 8.46 8.25 2jaaA1 SER 141 HA 0.06 0.01 0.46 -0.75 4.49 4.26 2jaaA1 SER 141 HB2 0.05 0.01 -0.01 -0.04 3.95 3.95 2jaaA1 SER 141 HB3 0.03 -0.03 0.09 -0.04 3.93 3.98 2jaaA1 ILE 142 H 0.09 0.66 -0.06 -0.55 8.25 8.40 2jaaA1 ILE 142 HA 0.29 -0.01 0.41 -0.75 4.18 4.12 2jaaA1 ILE 142 HB 0.13 0.15 0.21 -0.04 1.89 2.33 2jaaA1 ILE 142 HG12 -0.03 -0.06 0.06 -0.04 1.49 1.42 2jaaA1 ILE 142 HG13 0.04 0.13 0.12 -0.04 1.21 1.46 2jaaA1 ILE 142 HG23 0.27 -0.02 -0.13 -0.04 0.93 1.01 2jaaA1 ILE 142 HD13 0.05 -0.01 -0.02 -0.04 0.88 0.86 2jaaA1 ASN 143 H 0.12 0.54 -0.15 -0.55 8.53 8.49 2jaaA1 ASN 143 HA 0.11 0.00 0.41 -0.75 4.76 4.53 2jaaA1 ASN 143 HB2 0.08 -0.02 0.12 -0.04 2.88 3.02 2jaaA1 ASN 143 HB3 0.08 0.15 0.18 -0.04 2.79 3.16 2jaaA1 ASN 143 HD21 0.05 -0.05 -0.10 -0.04 7.03 6.89 2jaaA1 ASN 143 HD22 0.06 0.13 -0.07 -0.04 7.74 7.83 2jaaA1 ASP 144 H 0.09 0.47 -0.26 -0.55 8.40 8.16 2jaaA1 ASP 144 HA 0.08 0.02 0.61 -0.75 4.63 4.58 2jaaA1 ASP 144 HB2 0.07 0.10 0.23 -0.04 2.71 3.06 2jaaA1 ASP 144 HB3 0.07 -0.07 0.03 -0.04 2.70 2.68 2jaaA1 ILE 145 H 0.13 0.98 0.13 -0.55 8.25 8.94 2jaaA1 ILE 145 HA 0.12 -0.01 0.45 -0.75 4.18 3.98 2jaaA1 ILE 145 HB 0.28 0.19 0.19 -0.04 1.89 2.51 2jaaA1 ILE 145 HG12 0.14 -0.02 0.05 -0.04 1.49 1.61 2jaaA1 ILE 145 HG13 0.09 -0.05 0.07 -0.04 1.21 1.28 2jaaA1 ILE 145 HG23 0.21 -0.02 -0.10 -0.04 0.93 0.98 2jaaA1 ILE 145 HD13 0.11 0.02 -0.05 -0.04 0.88 0.92 2jaaA1 ASN 146 H 0.05 0.40 -0.47 -0.55 8.53 7.96 2jaaA1 ASN 146 HA -0.19 -0.06 0.61 -0.75 4.76 4.36 2jaaA1 ASN 146 HB2 -0.21 -0.00 0.08 -0.04 2.88 2.70 2jaaA1 ASN 146 HB3 0.02 0.17 0.17 -0.04 2.79 3.11 2jaaA1 ASN 146 HD21 -0.01 0.02 -0.06 -0.04 7.03 6.94 2jaaA1 ASN 146 HD22 -0.13 -0.02 -0.00 -0.04 7.74 7.55 2jaaA1 GLU 147 H 0.06 0.51 0.06 -0.55 8.60 8.68 2jaaA1 GLU 147 HA 0.05 0.02 0.41 -0.75 4.29 4.02 2jaaA1 GLU 147 HB2 0.07 0.13 0.27 -0.04 2.09 2.52 2jaaA1 GLU 147 HB3 0.07 -0.01 -0.02 -0.04 1.99 1.99 2jaaA1 GLU 147 HG2 0.04 0.02 0.09 -0.04 2.34 2.45 2jaaA1 GLU 147 HG3 0.04 -0.03 0.04 -0.04 2.34 2.36 2jaaA1 GLN 148 H 0.13 0.56 -0.08 -0.55 8.47 8.53 2jaaA1 GLN 148 HA 0.22 0.13 0.65 -0.75 4.36 4.61 2jaaA1 GLN 148 HB2 0.15 -0.05 0.05 -0.04 2.15 2.27 2jaaA1 GLN 148 HB3 0.16 0.11 0.10 -0.04 2.02 2.34 2jaaA1 GLN 148 HG2 0.13 -0.05 -0.04 -0.04 2.40 2.41 2jaaA1 GLN 148 HG3 0.24 0.01 -0.28 -0.04 2.39 2.32 2jaaA1 GLN 148 HE21 0.55 -0.02 0.01 -0.04 6.97 7.47 2jaaA1 GLN 148 HE22 0.11 -0.01 -0.03 -0.04 7.69 7.71 2jaaA1 TYR 149 H 0.27 0.26 -0.15 -0.55 8.29 8.11 2jaaA1 TYR 149 HA 0.47 0.16 0.88 -0.75 4.56 5.31 2jaaA1 TYR 149 HB2 0.14 -0.07 0.13 -0.04 3.06 3.22 2jaaA1 TYR 149 HB3 0.09 0.15 0.33 -0.04 2.98 3.51 2jaaA1 TYR 149 HD2 0.23 0.01 0.05 -0.04 7.15 7.40 2jaaA1 TYR 149 HE2 0.17 -0.01 0.03 -0.04 6.85 7.00 2jaaA1 LEU 150 H 0.10 0.46 0.34 -0.55 8.37 8.72 2jaaA1 LEU 150 HA -0.05 -0.00 0.40 -0.75 4.35 3.95 2jaaA1 LEU 150 HB2 -0.20 -0.04 0.34 -0.04 1.64 1.70 2jaaA1 LEU 150 HB3 -0.11 0.02 0.02 -0.04 1.64 1.53 2jaaA1 LEU 150 HG -0.82 -0.00 0.01 -0.04 1.64 0.79 2jaaA1 LEU 150 HD13 -0.19 -0.01 -0.02 -0.04 0.93 0.67 2jaaA1 LEU 150 HD23 -0.14 0.02 -0.07 -0.04 0.89 0.65 2jaaA1 LYS 151 H 0.03 1.07 0.10 -0.55 8.42 9.06 2jaaA1 LYS 151 HA 0.03 -0.03 0.39 -0.75 4.32 3.96 2jaaA1 LYS 151 HB2 0.03 0.18 0.13 -0.04 1.87 2.18 2jaaA1 LYS 151 HB3 0.00 -0.01 0.02 -0.04 1.79 1.77 2jaaA1 LYS 151 HG2 0.01 -0.05 0.00 -0.04 1.46 1.39 2jaaA1 LYS 151 HG3 0.01 -0.04 -0.12 -0.04 1.46 1.27 2jaaA1 LYS 151 HD2 0.00 0.04 0.01 -0.04 1.69 1.70 2jaaA1 LYS 151 HD3 -0.00 -0.01 0.00 -0.04 1.68 1.63 2jaaA1 LYS 151 HE2 0.02 -0.02 -0.04 -0.04 2.99 2.91 2jaaA1 LYS 151 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 2jaaA1 VAL 152 H 0.02 0.22 -0.70 -0.55 8.24 7.23 2jaaA1 VAL 152 HA -0.09 0.05 0.51 -0.75 4.13 3.84 2jaaA1 VAL 152 HB -0.10 0.22 0.09 -0.04 2.12 2.30 2jaaA1 VAL 152 HG13 -1.91 -0.03 -0.12 -0.04 0.97 -1.13 2jaaA1 VAL 152 HG23 -0.07 -0.02 0.07 -0.04 0.95 0.89 2jaaA1 TYR 153 H -0.05 0.52 0.08 -0.55 8.29 8.29 2jaaA1 TYR 153 HA -0.26 0.01 0.40 -0.75 4.56 3.95 2jaaA1 TYR 153 HB2 0.03 0.13 0.22 -0.04 3.06 3.41 2jaaA1 TYR 153 HB3 0.41 -0.04 0.01 -0.04 2.98 3.32 2jaaA1 TYR 153 HD2 -0.33 0.03 0.01 -0.04 7.15 6.82 2jaaA1 TYR 153 HE2 -0.11 -0.01 -0.03 -0.04 6.85 6.66 2jaaA1 GLU 154 H 0.04 0.48 -0.21 -0.55 8.60 8.36 2jaaA1 GLU 154 HA -0.66 -0.03 0.35 -0.75 4.29 3.19 2jaaA1 GLU 154 HB2 0.03 -0.02 0.07 -0.04 2.09 2.14 2jaaA1 GLU 154 HB3 -0.01 0.16 0.09 -0.04 1.99 2.19 2jaaA1 GLU 154 HG2 -0.07 0.00 -0.20 -0.04 2.34 2.03 2jaaA1 GLU 154 HG3 -0.08 -0.05 0.01 -0.04 2.34 2.19 2jaaA1 HIS 155 H -0.00 0.43 -0.24 -0.55 8.41 8.06 2jaaA1 HIS 155 HA -0.09 -0.05 0.46 -0.75 4.63 4.19 2jaaA1 HIS 155 HB2 -0.07 0.00 0.22 -0.04 3.26 3.37 2jaaA1 HIS 155 HB3 -0.11 0.24 0.28 -0.04 3.20 3.56 2jaaA1 HIS 155 HD2 -0.04 -0.09 -0.34 -0.04 6.97 6.46 2jaaA1 HIS 155 HE1 -0.02 -0.04 -0.02 -0.04 7.75 7.62 2jaaA1 ALA 156 H -0.17 0.47 0.02 -0.55 8.40 8.17 2jaaA1 ALA 156 HA -0.23 -0.05 0.45 -0.75 4.34 3.76 2jaaA1 ALA 156 HB3 -0.24 0.01 0.10 -0.04 1.41 1.24 2jaaA1 VAL 157 H -0.19 0.63 -0.09 -0.55 8.24 8.05 2jaaA1 VAL 157 HA -0.08 -0.01 0.38 -0.75 4.13 3.66 2jaaA1 VAL 157 HB -0.35 0.07 0.14 -0.04 2.12 1.93 2jaaA1 VAL 157 HG13 -0.11 -0.02 -0.12 -0.04 0.97 0.68 2jaaA1 VAL 157 HG23 -0.17 0.00 -0.07 -0.04 0.95 0.67 2jaaA1 SER 158 H -0.13 0.72 -0.00 -0.55 8.46 8.50 2jaaA1 SER 158 HA -0.06 -0.06 0.34 -0.75 4.49 3.96 2jaaA1 SER 158 HB2 -0.02 -0.11 0.07 -0.04 3.95 3.85 2jaaA1 SER 158 HB3 -0.04 0.25 0.20 -0.04 3.93 4.30 2jaaA1 SER 159 H -0.16 0.81 -0.07 -0.55 8.46 8.49 2jaaA1 SER 159 HA -0.14 -0.04 0.38 -0.75 4.49 3.94 2jaaA1 SER 159 HB2 -0.18 -0.06 0.11 -0.04 3.95 3.77 2jaaA1 SER 159 HB3 -0.18 -0.02 -0.12 -0.04 3.93 3.58 2jaaA1 TYR 160 H -0.00 0.55 0.07 -0.55 8.29 8.35 2jaaA1 TYR 160 HA -0.15 0.01 0.41 -0.75 4.56 4.08 2jaaA1 TYR 160 HB2 -0.12 0.01 0.16 -0.04 3.06 3.07 2jaaA1 TYR 160 HB3 -0.11 -0.00 0.13 -0.04 2.98 2.95 2jaaA1 TYR 160 HD2 -0.10 -0.02 -0.07 -0.04 7.15 6.92 2jaaA1 TYR 160 HE2 -0.14 0.00 -0.07 -0.04 6.85 6.60 2jaaA1 THR 161 H 0.03 0.81 -0.05 -0.55 8.28 8.52 2jaaA1 THR 161 HA 0.03 -0.09 0.36 -0.75 4.39 3.94 2jaaA1 THR 161 HB -0.03 0.33 0.12 -0.04 4.32 4.71 2jaaA1 THR 161 HG23 -0.00 -0.04 -0.17 -0.04 1.22 0.97 2jaaA1 GLN 162 H -0.13 0.53 -0.50 -0.55 8.47 7.82 2jaaA1 GLN 162 HA -0.08 -0.08 0.37 -0.75 4.36 3.81 2jaaA1 GLN 162 HB2 -0.13 0.32 0.24 -0.04 2.15 2.54 2jaaA1 GLN 162 HB3 -0.37 0.03 0.20 -0.04 2.02 1.83 2jaaA1 GLN 162 HG2 0.02 -0.09 0.07 -0.04 2.40 2.35 2jaaA1 GLN 162 HG3 -0.02 -0.07 0.04 -0.04 2.39 2.31 2jaaA1 GLN 162 HE21 0.09 -0.03 -0.01 -0.04 6.97 6.98 2jaaA1 GLN 162 HE22 0.19 -0.04 0.01 -0.04 7.69 7.81 2jaaA1 TYR 164 HA -0.08 -0.13 0.42 -0.75 4.56 4.01 2jaaA1 TYR 164 HB2 -0.36 0.06 0.09 -0.04 3.06 2.81 2jaaA1 TYR 164 HB3 -0.13 0.07 0.01 -0.04 2.98 2.89 2jaaA1 TYR 164 HD2 -0.15 0.01 -0.03 -0.04 7.15 6.94 2jaaA1 TYR 164 HE2 -0.10 0.04 0.03 -0.04 6.85 6.77 2jaaA1 GLN 165 H 0.00 0.69 -0.87 -0.55 8.47 7.75 2jaaA1 GLN 165 HA -0.03 -0.07 0.39 -0.75 4.36 3.89 2jaaA1 GLN 165 HB2 -0.01 0.37 0.29 -0.04 2.15 2.77 2jaaA1 GLN 165 HB3 0.01 -0.12 0.09 -0.04 2.02 1.96 2jaaA1 GLN 165 HG2 0.03 0.04 0.04 -0.04 2.40 2.47 2jaaA1 GLN 165 HG3 0.02 -0.12 0.07 -0.04 2.39 2.31 2jaaA1 GLN 165 HE21 0.20 -0.06 -0.05 -0.04 6.97 7.02 2jaaA1 GLN 165 HE22 0.11 0.11 0.03 -0.04 7.69 7.89 2jaaA1 ASP 166 H 0.03 0.20 -0.24 -0.55 8.40 7.84 2jaaA1 ASP 166 HA 0.04 0.14 0.91 -0.75 4.63 4.96 2jaaA1 ASP 166 HB2 0.33 0.25 0.06 -0.04 2.71 3.32 2jaaA1 ASP 166 HB3 0.26 -0.05 -0.03 -0.04 2.70 2.84 2jaaA1 PHE 167 H 0.15 0.23 0.08 -0.55 8.34 8.26 2jaaA1 PHE 167 HA -0.01 -0.01 0.46 -0.75 4.62 4.30 2jaaA1 PHE 167 HB2 0.00 0.03 0.14 -0.04 3.15 3.28 2jaaA1 PHE 167 HB3 -0.19 0.14 0.22 -0.04 3.06 3.19 2jaaA1 PHE 167 HD2 -0.15 0.03 -0.18 -0.04 7.28 6.95 2jaaA1 PHE 167 HE2 0.05 0.01 -0.08 -0.04 7.38 7.32 2jaaA1 PHE 167 HZ 0.06 0.02 -0.10 -0.04 7.32 7.26 2jaaA1 SER 168 H -0.15 0.94 -0.11 -0.55 8.46 8.60 2jaaA1 SER 168 HA -0.17 0.00 0.31 -0.75 4.49 3.88 2jaaA1 SER 168 HB2 -0.18 0.13 0.01 -0.04 3.95 3.87 2jaaA1 SER 168 HB3 -0.12 -0.06 -0.05 -0.04 3.93 3.65 2jaaA1 ALA 169 H -0.11 0.57 -0.86 -0.55 8.40 7.44 2jaaA1 ALA 169 HA -0.12 0.04 0.62 -0.75 4.34 4.12 2jaaA1 ALA 169 HB3 -0.07 0.06 0.14 -0.04 1.41 1.50 2jaaA1 VAL 170 H -0.22 0.36 0.11 -0.55 8.24 7.94 2jaaA1 VAL 170 HA -0.20 -0.04 0.42 -0.75 4.13 3.55 2jaaA1 VAL 170 HB -0.50 0.10 0.01 -0.04 2.12 1.68 2jaaA1 VAL 170 HG13 0.06 -0.02 0.01 -0.04 0.97 0.98 2jaaA1 VAL 170 HG23 -0.12 0.01 0.12 -0.04 0.95 0.92 2jaaA1 LEU 171 H -0.33 0.34 -0.65 -0.55 8.37 7.18 2jaaA1 LEU 171 HA -0.09 0.07 0.51 -0.75 4.35 4.09 2jaaA1 LEU 171 HB2 -0.07 -0.01 -0.02 -0.04 1.64 1.50 2jaaA1 LEU 171 HB3 -0.18 0.09 0.02 -0.04 1.64 1.54 2jaaA1 LEU 171 HG 0.00 -0.06 -0.14 -0.04 1.64 1.40 2jaaA1 LEU 171 HD13 0.06 -0.01 -0.04 -0.04 0.93 0.89 2jaaA1 LEU 171 HD23 -0.06 0.01 -0.17 -0.04 0.89 0.64 2jaaA1 SER 172 H -0.19 0.31 -0.16 -0.55 8.46 7.88 2jaaA1 SER 172 HA -0.12 0.07 0.57 -0.75 4.49 4.26 2jaaA1 SER 172 HB2 -0.11 0.18 0.21 -0.04 3.95 4.19 2jaaA1 SER 172 HB3 -0.15 0.01 0.11 -0.04 3.93 3.86 2jaaA1 SER 173 H -0.36 0.59 -0.06 -0.55 8.46 8.09 2jaaA1 SER 173 HA -0.51 0.06 0.55 -0.75 4.49 3.85 2jaaA1 SER 173 HB2 -0.73 0.05 0.09 -0.04 3.95 3.31 2jaaA1 SER 173 HB3 -1.07 -0.05 -0.04 -0.04 3.93 2.73 2jaaA1 LEU 174 H -0.62 0.46 -0.20 -0.55 8.37 7.46 2jaaA1 LEU 174 HA -0.38 -0.03 0.29 -0.75 4.35 3.47 2jaaA1 LEU 174 HB2 0.47 -0.12 0.08 -0.04 1.64 2.04 2jaaA1 LEU 174 HB3 -0.09 0.46 0.21 -0.04 1.64 2.18 2jaaA1 LEU 174 HG 0.20 -0.03 -0.03 -0.04 1.64 1.74 2jaaA1 LEU 174 HD13 0.12 -0.02 -0.04 -0.04 0.93 0.95 2jaaA1 LEU 174 HD23 0.07 -0.00 -0.21 -0.04 0.89 0.70 2jaaA1 ALA 175 H -0.29 0.12 -1.23 -0.55 8.40 6.45 2jaaA1 ALA 175 HA 0.01 0.08 0.47 -0.75 4.34 4.15 2jaaA1 ALA 175 HB3 -0.07 0.05 0.06 -0.04 1.41 1.42 2jaaA1 GLY 176 H -0.22 0.32 -0.03 -0.55 8.43 7.95 2jaaA1 GLY 176 HA2 0.00 0.08 0.53 -0.51 4.01 4.11 2jaaA1 GLY 176 HA3 -0.05 -0.02 0.34 -0.51 4.01 3.76 2jaaA1 TRP 177 H 0.09 0.23 -1.06 -0.55 7.97 6.68 2jaaA1 TRP 177 HA -0.02 0.12 0.49 -0.75 4.62 4.46 2jaaA1 TRP 177 HB2 -0.01 0.19 0.01 -0.04 3.23 3.39 2jaaA1 TRP 177 HB3 -0.03 -0.06 0.06 -0.04 3.23 3.17 2jaaA1 TRP 177 HD1 -0.02 0.07 -0.18 -0.04 7.22 7.06 2jaaA1 TRP 177 HE1 -0.02 -0.02 -0.09 -0.04 10.20 10.02 2jaaA1 TRP 177 HE3 -0.02 0.06 -0.06 -0.04 7.59 7.53 2jaaA1 TRP 177 HZ2 -0.03 -0.00 -0.09 -0.04 7.44 7.28 2jaaA1 TRP 177 HZ3 -0.04 0.02 -0.03 -0.04 7.13 7.05 2jaaA1 TRP 177 HH2 -0.04 0.04 -0.02 -0.04 7.19 7.13 2jaaA1 VAL 192 HA -0.17 -0.04 0.22 -0.75 4.13 3.39 2jaaA1 VAL 192 HB -0.15 0.05 0.18 -0.04 2.12 2.16 2jaaA1 VAL 192 HG13 -0.21 0.00 0.11 -0.04 0.97 0.83 2jaaA1 VAL 192 HG23 -0.10 0.01 -0.05 -0.04 0.95 0.77 2jaaA1 ASN 193 H -0.22 0.18 0.20 -0.55 8.53 8.14 2jaaA1 ASN 193 HA -0.12 0.28 0.92 -0.75 4.76 5.09 2jaaA1 ASN 193 HB2 -0.15 0.02 0.16 -0.04 2.88 2.87 2jaaA1 ASN 193 HB3 -0.15 -0.00 0.00 -0.04 2.79 2.60 2jaaA1 ASN 193 HD21 -0.06 0.02 -0.01 -0.04 7.03 6.93 2jaaA1 ASN 193 HD22 -0.09 -0.02 0.01 -0.04 7.74 7.60 2jaaA1 SER 194 H -0.40 0.16 0.17 -0.55 8.46 7.84 2jaaA1 SER 194 HA -0.29 0.10 0.42 -0.75 4.49 3.96 2jaaA1 SER 194 HB2 -0.72 -0.00 0.16 -0.04 3.95 3.35 2jaaA1 SER 194 HB3 -1.58 0.07 -0.05 -0.04 3.93 2.33 2jaaA1 LEU 195 H -0.47 0.04 -0.48 -0.55 8.37 6.91 2jaaA1 LEU 195 HA 0.16 0.14 0.59 -0.75 4.35 4.50 2jaaA1 LEU 195 HB2 0.01 0.02 -0.07 -0.04 1.64 1.56 2jaaA1 LEU 195 HB3 -0.06 -0.00 -0.05 -0.04 1.64 1.48 2jaaA1 LEU 195 HG 0.35 -0.00 -0.03 -0.04 1.64 1.92 2jaaA1 LEU 195 HD13 0.21 0.02 -0.06 -0.04 0.93 1.06 2jaaA1 LEU 195 HD23 0.11 0.01 -0.38 -0.04 0.89 0.59 2jaaA1 LYS 196 H -0.09 0.18 -0.35 -0.55 8.42 7.60 2jaaA1 LYS 196 HA 0.05 0.06 0.33 -0.75 4.32 4.00 2jaaA1 LYS 196 HB2 0.00 0.01 0.20 -0.04 1.87 2.05 2jaaA1 LYS 196 HB3 -0.05 0.40 0.34 -0.04 1.79 2.44 2jaaA1 LYS 196 HG2 -0.03 -0.02 0.03 -0.04 1.46 1.40 2jaaA1 LYS 196 HG3 -0.00 -0.08 -0.24 -0.04 1.46 1.09 2jaaA1 LYS 196 HD2 0.02 -0.07 0.05 -0.04 1.69 1.65 2jaaA1 LYS 196 HD3 0.03 -0.01 0.13 -0.04 1.68 1.79 2jaaA1 LYS 196 HE2 0.00 0.34 0.11 -0.04 2.99 3.40 2jaaA1 LYS 196 HE3 -0.01 -0.07 0.04 -0.04 2.99 2.91 2jaaA1 LYS 197 H -0.07 0.19 -0.87 -0.55 8.42 7.12 2jaaA1 LYS 197 HA -0.01 0.10 0.58 -0.75 4.32 4.24 2jaaA1 LYS 197 HB2 -0.06 0.12 0.06 -0.04 1.87 1.94 2jaaA1 LYS 197 HB3 -0.05 0.02 0.11 -0.04 1.79 1.83 2jaaA1 LYS 197 HG2 -0.03 -0.02 -0.03 -0.04 1.46 1.33 2jaaA1 LYS 197 HG3 -0.00 -0.03 -0.20 -0.04 1.46 1.19 2jaaA1 LYS 197 HD2 -0.01 -0.03 -0.06 -0.04 1.69 1.55 2jaaA1 LYS 197 HD3 -0.01 0.03 0.06 -0.04 1.68 1.72 2jaaA1 LYS 197 HE2 -0.02 -0.00 -0.03 -0.04 2.99 2.90 2jaaA1 LYS 197 HE3 -0.03 0.02 -0.03 -0.04 2.99 2.91 2jaaA1 ALA 198 H 0.05 0.39 0.01 -0.55 8.40 8.30 2jaaA1 ALA 198 HA 0.06 -0.02 0.38 -0.75 4.34 4.00 2jaaA1 ALA 198 HB3 0.17 0.04 0.15 -0.04 1.41 1.73 2jaaA1 LEU 199 H 0.08 0.37 -0.71 -0.55 8.37 7.56 2jaaA1 LEU 199 HA 0.12 0.03 0.47 -0.75 4.35 4.23 2jaaA1 LEU 199 HB2 0.09 0.07 0.02 -0.04 1.64 1.78 2jaaA1 LEU 199 HB3 0.13 0.05 -0.05 -0.04 1.64 1.72 2jaaA1 LEU 199 HG 0.13 0.05 -0.20 -0.04 1.64 1.58 2jaaA1 LEU 199 HD13 0.22 0.01 -0.05 -0.04 0.93 1.07 2jaaA1 LEU 199 HD23 0.15 -0.04 -0.10 -0.04 0.89 0.86 2jaaA1 GLU 200 H 0.04 0.43 -0.10 -0.55 8.60 8.43 2jaaA1 GLU 200 HA 0.04 0.09 0.54 -0.75 4.29 4.21 2jaaA1 GLU 200 HB2 0.02 0.22 0.23 -0.04 2.09 2.53 2jaaA1 GLU 200 HB3 0.01 -0.05 -0.01 -0.04 1.99 1.90 2jaaA1 GLU 200 HG2 0.02 -0.04 0.04 -0.04 2.34 2.31 2jaaA1 GLU 200 HG3 0.04 0.02 0.01 -0.04 2.34 2.36 2jaaA1 GLU 201 H 0.03 0.39 -0.29 -0.55 8.60 8.18 2jaaA1 GLU 201 HA -0.01 0.10 0.56 -0.75 4.29 4.19 2jaaA1 GLU 201 HB2 0.02 0.08 0.01 -0.04 2.09 2.15 2jaaA1 GLU 201 HB3 -0.00 0.01 -0.04 -0.04 1.99 1.91 2jaaA1 GLU 201 HG2 0.00 -0.03 -0.05 -0.04 2.34 2.21 2jaaA1 GLU 201 HG3 -0.01 -0.02 0.01 -0.04 2.34 2.28 2jaaA1 LEU 202 H 0.02 0.62 -0.03 -0.55 8.37 8.44 2jaaA1 LEU 202 HA -0.13 0.01 0.52 -0.75 4.35 3.99 2jaaA1 LEU 202 HB2 0.04 0.02 0.13 -0.04 1.64 1.79 2jaaA1 LEU 202 HB3 0.09 0.13 0.15 -0.04 1.64 1.97 2jaaA1 LEU 202 HG 0.13 -0.02 -0.10 -0.04 1.64 1.60 2jaaA1 LEU 202 HD13 0.14 -0.01 -0.03 -0.04 0.93 0.98 2jaaA1 LEU 202 HD23 0.27 0.01 -0.04 -0.04 0.89 1.08 2jaaA1 LYS 203 H 0.04 0.40 -0.34 -0.55 8.42 7.97 2jaaA1 LYS 203 HA 0.07 0.03 0.26 -0.75 4.32 3.93 2jaaA1 LYS 203 HB2 0.07 0.36 0.18 -0.04 1.87 2.44 2jaaA1 LYS 203 HB3 0.04 0.04 -0.03 -0.04 1.79 1.80 2jaaA1 LYS 203 HG2 0.06 0.00 0.07 -0.04 1.46 1.55 2jaaA1 LYS 203 HG3 0.07 -0.06 -0.04 -0.04 1.46 1.39 2jaaA1 LYS 203 HD2 0.04 0.03 -0.07 -0.04 1.69 1.65 2jaaA1 LYS 203 HD3 0.04 -0.01 -0.03 -0.04 1.68 1.64 2jaaA1 LYS 203 HE2 0.05 -0.04 -0.08 -0.04 2.99 2.88 2jaaA1 LYS 203 HE3 0.04 0.00 -0.05 -0.04 2.99 2.94 2jaaA1 GLU 204 H -0.03 0.13 -1.18 -0.55 8.60 6.97 2jaaA1 GLU 204 HA -0.01 0.11 0.70 -0.75 4.29 4.34 2jaaA1 GLU 204 HB2 -0.03 0.21 0.17 -0.04 2.09 2.40 2jaaA1 GLU 204 HB3 -0.03 -0.08 -0.04 -0.04 1.99 1.80 2jaaA1 GLU 204 HG2 -0.01 0.03 0.04 -0.04 2.34 2.36 2jaaA1 GLU 204 HG3 -0.01 -0.10 0.01 -0.04 2.34 2.20 2jaaA1 LYS 205 H -0.14 0.32 0.07 -0.55 8.42 8.11 2jaaA1 LYS 205 HA -0.15 0.01 0.39 -0.75 4.32 3.81 2jaaA1 LYS 205 HB2 -0.39 0.04 0.30 -0.04 1.87 1.78 2jaaA1 LYS 205 HB3 -1.03 0.01 0.11 -0.04 1.79 0.84 2jaaA1 LYS 205 HG2 -0.17 -0.02 0.06 -0.04 1.46 1.28 2jaaA1 LYS 205 HG3 -0.21 -0.02 0.04 -0.04 1.46 1.22 2jaaA1 LYS 205 HD2 -0.37 0.04 -0.06 -0.04 1.69 1.26 2jaaA1 LYS 205 HD3 -0.12 -0.04 -0.01 -0.04 1.68 1.47 2jaaA1 LYS 205 HE2 -0.24 -0.03 0.01 -0.04 2.99 2.69 2jaaA1 LYS 205 HE3 -0.62 0.04 0.00 -0.04 2.99 2.37 2jaaA1 TYR 206 H -0.39 0.36 0.01 -0.55 8.29 7.73 2jaaA1 TYR 206 HA 0.00 0.07 0.48 -0.75 4.56 4.36 2jaaA1 TYR 206 HB2 -0.00 0.06 -0.01 -0.04 3.06 3.07 2jaaA1 TYR 206 HB3 -0.01 0.06 0.13 -0.04 2.98 3.12 2jaaA1 TYR 206 HD2 -0.00 0.03 -0.06 -0.04 7.15 7.07 2jaaA1 TYR 206 HE2 0.01 -0.07 -0.05 -0.04 6.85 6.69 2jaaA1 LYS 207 H 0.01 0.19 -1.10 -0.55 8.42 6.97 2jaaA1 LYS 207 HA 0.06 0.07 0.38 -0.75 4.32 4.08 2jaaA1 LYS 207 HB2 0.03 -0.04 0.15 -0.04 1.87 1.97 2jaaA1 LYS 207 HB3 0.02 0.13 0.09 -0.04 1.79 1.99 2jaaA1 LYS 207 HG2 0.00 0.18 -0.00 -0.04 1.46 1.60 2jaaA1 LYS 207 HG3 0.02 -0.07 -0.47 -0.04 1.46 0.89 2jaaA1 LYS 207 HD2 0.01 -0.06 0.03 -0.04 1.69 1.62 2jaaA1 LYS 207 HD3 0.01 -0.11 -0.03 -0.04 1.68 1.52 2jaaA1 LYS 207 HE2 0.03 -0.01 0.07 -0.04 2.99 3.03 2jaaA1 LYS 207 HE3 0.02 0.25 0.07 -0.04 2.99 3.28 2jaaA1 ASP 208 H 0.03 0.35 -0.32 -0.55 8.40 7.91 2jaaA1 ASP 208 HA 0.03 0.16 0.78 -0.75 4.63 4.84 2jaaA1 ASP 208 HB2 0.01 0.09 0.06 -0.04 2.71 2.83 2jaaA1 ASP 208 HB3 0.01 -0.07 0.18 -0.04 2.70 2.78 2jaaA1 LYS 209 H 0.07 0.42 -0.51 -0.55 8.42 7.85 2jaaA1 LYS 209 HA 0.06 0.17 0.84 -0.75 4.32 4.64 2jaaA1 LYS 209 HB2 0.15 0.03 0.21 -0.04 1.87 2.22 2jaaA1 LYS 209 HB3 0.09 0.01 0.04 -0.04 1.79 1.89 2jaaA1 LYS 209 HG2 0.09 -0.01 -0.28 -0.04 1.46 1.22 2jaaA1 LYS 209 HG3 0.27 -0.09 -0.06 -0.04 1.46 1.53 2jaaA1 LYS 209 HD2 0.26 -0.06 -0.07 -0.04 1.69 1.78 2jaaA1 LYS 209 HD3 0.13 0.03 -0.01 -0.04 1.68 1.78 2jaaA1 LYS 209 HE2 0.06 0.07 -0.07 -0.04 2.99 3.00 2jaaA1 LYS 209 HE3 0.05 -0.00 -0.06 -0.04 2.99 2.93 2jaaA1 PRO 210 HA -0.01 0.05 0.80 -0.51 4.44 4.77 2jaaA1 PRO 210 HB2 0.01 -0.01 -0.24 -0.04 2.28 2.00 2jaaA1 PRO 210 HB3 0.01 -0.02 -0.14 -0.04 2.02 1.83 2jaaA1 PRO 210 HG2 0.02 0.12 -0.06 -0.04 2.03 2.07 2jaaA1 PRO 210 HG3 0.02 -0.03 -0.16 -0.04 2.03 1.81 2jaaA1 PRO 210 HD2 0.07 0.09 0.13 -0.04 3.68 3.93 2jaaA1 PRO 210 HD3 0.04 0.32 -0.01 -0.04 3.65 3.96 2jaaA1 LEU 211 H -0.05 0.23 0.22 -0.55 8.37 8.22 2jaaA1 LEU 211 HA -0.39 0.13 0.42 -0.75 4.35 3.76 2jaaA1 LEU 211 HB2 -0.09 -0.00 0.03 -0.04 1.64 1.54 2jaaA1 LEU 211 HB3 -0.19 -0.09 0.07 -0.04 1.64 1.39 2jaaA1 LEU 211 HG -0.05 0.00 0.06 -0.04 1.64 1.61 2jaaA1 LEU 211 HD13 -0.06 -0.00 -0.12 -0.04 0.93 0.71 2jaaA1 LEU 211 HD23 -0.08 -0.03 0.14 -0.04 0.89 0.88 2jaaA1 TYR 212 H 0.02 0.24 -0.14 -0.55 8.29 7.85 2jaaA1 TYR 212 HA -0.00 0.06 0.61 -0.75 4.56 4.48 2jaaA1 TYR 212 HB2 -0.36 0.12 -0.31 -0.04 3.06 2.47 2jaaA1 TYR 212 HB3 -0.18 -0.11 0.03 -0.04 2.98 2.68 2jaaA1 TYR 212 HD2 -0.16 0.00 0.00 -0.04 7.15 6.96 2jaaA1 TYR 212 HE2 0.09 -0.01 -0.05 -0.04 6.85 6.84 2jaaA1 PRO 213 HA -0.13 0.13 0.30 -0.51 4.44 4.22 2jaaA1 PRO 213 HB2 -0.17 0.11 -0.13 -0.04 2.28 2.05 2jaaA1 PRO 213 HB3 -0.28 0.05 0.04 -0.04 2.02 1.78 2jaaA1 PRO 213 HG2 -0.26 -0.05 -0.45 -0.04 2.03 1.23 2jaaA1 PRO 213 HG3 -0.80 -0.00 -0.18 -0.04 2.03 1.01 2jaaA1 PRO 213 HD2 -0.18 0.07 0.27 -0.04 3.68 3.80 2jaaA1 PRO 213 HD3 -0.43 0.08 -0.35 -0.04 3.65 2.90 2jaaA1 ALA 214 H -0.10 0.16 -0.09 -0.55 8.40 7.83 2jaaA1 ALA 214 HA 0.14 0.26 -0.07 -0.75 4.34 3.91 2jaaA1 ALA 214 HB3 -0.47 0.03 -0.00 -0.04 1.41 0.93 2jaaA1 ASN 215 H -0.05 0.19 -0.36 -0.55 8.53 7.77 2jaaA1 ASN 215 HA -0.03 0.02 0.43 -0.75 4.76 4.43 2jaaA1 ASN 215 HB2 -0.06 0.23 -0.72 -0.04 2.88 2.29 2jaaA1 ASN 215 HB3 -0.06 -0.03 -0.01 -0.04 2.79 2.66 2jaaA1 ASN 215 HD21 -0.01 -0.04 0.05 -0.04 7.03 6.99 2jaaA1 ASN 215 HD22 -0.01 0.15 0.17 -0.04 7.74 8.00 2jaaA1 ASN 216 H -0.04 0.14 0.07 -0.55 8.53 8.16 2jaaA1 ASN 216 HA -0.04 -0.00 0.33 -0.75 4.76 4.30 2jaaA1 ASN 216 HB2 -0.07 0.36 0.67 -0.04 2.88 3.80 2jaaA1 ASN 216 HB3 -0.06 0.06 0.15 -0.04 2.79 2.91 2jaaA1 ASN 216 HD21 -0.02 -0.04 -0.05 -0.04 7.03 6.89 2jaaA1 ASN 216 HD22 -0.03 0.09 0.00 -0.04 7.74 7.75 2jaaA1 THR 217 H -0.04 0.14 0.17 -0.55 8.28 8.00 2jaaA1 THR 217 HA -0.07 0.25 0.79 -0.75 4.39 4.60 2jaaA1 THR 217 HB -0.04 0.07 -0.03 -0.04 4.32 4.28 2jaaA1 THR 217 HG23 -0.02 -0.01 -0.00 -0.04 1.22 1.15 2jaaA1 VAL 218 H -0.02 0.13 0.13 -0.55 8.24 7.93 2jaaA1 VAL 218 HA 0.01 0.14 0.78 -0.75 4.13 4.31 2jaaA1 VAL 218 HB 0.06 -0.29 0.19 -0.04 2.12 2.04 2jaaA1 VAL 218 HG13 -0.17 -0.01 -0.33 -0.04 0.97 0.43 2jaaA1 VAL 218 HG23 -0.06 0.10 0.01 -0.04 0.95 0.96 2jaaA1 SER 219 H 0.10 0.10 0.15 -0.55 8.46 8.26 2jaaA1 SER 219 HA 0.13 0.19 0.59 -0.75 4.49 4.65 2jaaA1 SER 219 HB2 0.09 0.00 0.07 -0.04 3.95 4.07 2jaaA1 SER 219 HB3 0.06 -0.14 0.07 -0.04 3.93 3.88 2jaaA1 GLN 220 H 0.06 0.18 0.17 -0.55 8.47 8.34 2jaaA1 GLN 220 HA -0.20 0.21 0.49 -0.75 4.36 4.11 2jaaA1 GLN 220 HB2 -0.18 -0.03 0.09 -0.04 2.15 1.98 2jaaA1 GLN 220 HB3 -0.68 0.09 0.03 -0.04 2.02 1.43 2jaaA1 GLN 220 HG2 -0.16 0.09 0.05 -0.04 2.40 2.33 2jaaA1 GLN 220 HG3 0.16 0.09 0.03 -0.04 2.39 2.62 2jaaA1 GLN 220 HE21 0.08 0.01 0.07 -0.04 6.97 7.09 2jaaA1 GLN 220 HE22 0.21 0.14 0.06 -0.04 7.69 8.05 2jaaA1 GLU 221 H -0.03 0.17 0.09 -0.55 8.60 8.28 2jaaA1 GLU 221 HA -0.03 0.14 0.48 -0.75 4.29 4.13 2jaaA1 GLU 221 HB2 -0.02 0.03 0.13 -0.04 2.09 2.18 2jaaA1 GLU 221 HB3 -0.00 0.02 0.02 -0.04 1.99 1.98 2jaaA1 GLU 221 HG2 -0.02 -0.01 0.16 -0.04 2.34 2.42 2jaaA1 GLU 221 HG3 -0.02 0.05 0.06 -0.04 2.34 2.38 2jaaA1 GLN 222 H 0.05 -0.03 -1.20 -0.55 8.47 6.74 2jaaA1 GLN 222 HA 0.09 0.18 0.73 -0.75 4.36 4.60 2jaaA1 GLN 222 HB2 0.11 -0.19 -0.06 -0.04 2.15 1.97 2jaaA1 GLN 222 HB3 0.22 0.12 -0.08 -0.04 2.02 2.25 2jaaA1 GLN 222 HG2 0.09 0.04 -0.01 -0.04 2.40 2.48 2jaaA1 GLN 222 HG3 0.11 -0.01 -0.00 -0.04 2.39 2.44 2jaaA1 GLN 222 HE21 0.31 0.07 0.01 -0.04 6.97 7.33 2jaaA1 GLN 222 HE22 0.10 -0.02 0.04 -0.04 7.69 7.77 2jaaA1 ALA 223 H 0.11 0.36 -0.09 -0.55 8.40 8.25 2jaaA1 ALA 223 HA 0.31 0.09 0.45 -0.75 4.34 4.44 2jaaA1 ALA 223 HB3 0.14 0.07 -0.11 -0.04 1.41 1.47 2jaaA1 ASN 224 H 0.07 0.03 -0.75 -0.55 8.53 7.34 2jaaA1 ASN 224 HA 0.05 0.21 0.85 -0.75 4.76 5.11 2jaaA1 ASN 224 HB2 -0.01 0.10 0.01 -0.04 2.88 2.94 2jaaA1 ASN 224 HB3 -0.01 0.02 -0.02 -0.04 2.79 2.75 2jaaA1 ASN 224 HD21 -0.01 0.04 -0.02 -0.04 7.03 6.99 2jaaA1 ASN 224 HD22 -0.02 0.01 -0.07 -0.04 7.74 7.62 2jaaA1 LYS 225 H 0.01 0.25 -0.07 -0.55 8.42 8.05 2jaaA1 LYS 225 HA -0.07 0.07 0.39 -0.75 4.32 3.96 2jaaA1 LYS 225 HB2 -0.26 0.05 -0.02 -0.04 1.87 1.60 2jaaA1 LYS 225 HB3 -0.14 0.02 0.11 -0.04 1.79 1.73 2jaaA1 LYS 225 HG2 -0.02 -0.09 0.21 -0.04 1.46 1.52 2jaaA1 LYS 225 HG3 -0.06 -0.01 0.19 -0.04 1.46 1.54 2jaaA1 LYS 225 HD2 -0.04 0.02 0.11 -0.04 1.69 1.74 2jaaA1 LYS 225 HD3 -0.09 -0.03 0.06 -0.04 1.68 1.58 2jaaA1 LYS 225 HE2 -0.04 -0.03 0.05 -0.04 2.99 2.93 2jaaA1 LYS 225 HE3 -0.06 -0.02 0.04 -0.04 2.99 2.91 2jaaA1 TRP 226 H 0.14 0.23 -0.43 -0.55 7.97 7.37 2jaaA1 TRP 226 HA -0.13 0.10 0.50 -0.75 4.62 4.35 2jaaA1 TRP 226 HB2 -0.09 0.11 0.04 -0.04 3.23 3.25 2jaaA1 TRP 226 HB3 -0.20 0.04 -0.13 -0.04 3.23 2.91 2jaaA1 TRP 226 HD1 -0.30 0.03 -0.00 -0.04 7.22 6.91 2jaaA1 TRP 226 HE1 -0.29 0.05 0.03 -0.04 10.20 9.95 2jaaA1 TRP 226 HE3 -0.28 -0.11 0.06 -0.04 7.59 7.22 2jaaA1 TRP 226 HZ2 0.00 0.26 0.17 -0.04 7.44 7.83 2jaaA1 TRP 226 HZ3 -0.69 0.03 -0.05 -0.04 7.13 6.38 2jaaA1 TRP 226 HH2 -0.20 -0.01 0.06 -0.04 7.19 7.00 2jaaA1 LEU 227 H 0.16 0.12 -0.46 -0.55 8.37 7.64 2jaaA1 LEU 227 HA 0.08 0.01 0.35 -0.75 4.35 4.04 2jaaA1 LEU 227 HB2 0.08 0.34 0.32 -0.04 1.64 2.34 2jaaA1 LEU 227 HB3 0.05 0.08 0.17 -0.04 1.64 1.90 2jaaA1 LEU 227 HG 0.04 -0.02 0.01 -0.04 1.64 1.64 2jaaA1 LEU 227 HD13 0.03 -0.00 0.11 -0.04 0.93 1.03 2jaaA1 LEU 227 HD23 0.02 0.01 0.11 -0.04 0.89 0.99 2jaaA1 THR 228 H 0.04 0.44 -0.43 -0.55 8.28 7.78 2jaaA1 THR 228 HA 0.02 0.05 0.50 -0.75 4.39 4.20 2jaaA1 THR 228 HB -0.01 -0.01 -0.04 -0.04 4.32 4.22 2jaaA1 THR 228 HG23 -0.00 -0.01 -0.04 -0.04 1.22 1.13 2jaaA1 GLU 229 H 0.03 0.31 -0.11 -0.55 8.60 8.28 2jaaA1 GLU 229 HA 0.04 0.02 0.41 -0.75 4.29 4.01 2jaaA1 GLU 229 HB2 -0.22 0.06 0.18 -0.04 2.09 2.06 2jaaA1 GLU 229 HB3 0.25 0.03 0.17 -0.04 1.99 2.40 2jaaA1 GLU 229 HG2 0.22 -0.02 -0.03 -0.04 2.34 2.47 2jaaA1 GLU 229 HG3 0.24 0.03 0.04 -0.04 2.34 2.60 2jaaA1 LEU 230 H 0.14 0.59 -0.19 -0.55 8.37 8.37 2jaaA1 LEU 230 HA 0.06 0.06 0.41 -0.75 4.35 4.13 2jaaA1 LEU 230 HB2 0.02 0.02 0.07 -0.04 1.64 1.70 2jaaA1 LEU 230 HB3 -0.06 -0.04 -0.05 -0.04 1.64 1.45 2jaaA1 LEU 230 HG -0.18 -0.00 -0.05 -0.04 1.64 1.37 2jaaA1 LEU 230 HD13 -0.16 0.00 -0.08 -0.04 0.93 0.65 2jaaA1 LEU 230 HD23 -0.08 0.04 -0.23 -0.04 0.89 0.58 2jaaA1 GLY 231 H 0.03 0.18 -0.28 -0.55 8.43 7.82 2jaaA1 GLY 231 HA2 0.01 0.09 0.26 -0.51 4.01 3.86 2jaaA1 GLY 231 HA3 -0.02 0.14 0.77 -0.51 4.01 4.39 2jaaA1 GLY 232 H 0.01 0.33 0.22 -0.55 8.43 8.44 2jaaA1 GLY 232 HA2 0.01 0.10 0.47 -0.51 4.01 4.08 2jaaA1 GLY 232 HA3 0.00 0.07 0.50 -0.51 4.01 4.06 2jaaA1 THR 233 H -0.02 0.63 -0.18 -0.55 8.28 8.16 2jaaA1 THR 233 HA -0.01 0.11 0.44 -0.75 4.39 4.17 2jaaA1 THR 233 HB -0.02 -0.02 0.12 -0.04 4.32 4.37 2jaaA1 THR 233 HG23 -0.04 0.02 -0.09 -0.04 1.22 1.06 2jaaA1 ILE 234 H -0.05 -0.11 -0.82 -0.55 8.25 6.73 2jaaA1 ILE 234 HA -0.12 0.22 0.70 -0.75 4.18 4.23 2jaaA1 ILE 234 HB -0.11 -0.11 -0.14 -0.04 1.89 1.48 2jaaA1 ILE 234 HG12 -0.20 0.11 -0.04 -0.04 1.49 1.32 2jaaA1 ILE 234 HG13 -0.29 0.02 -0.06 -0.04 1.21 0.84 2jaaA1 ILE 234 HG23 -0.34 0.00 -0.16 -0.04 0.93 0.39 2jaaA1 ILE 234 HD13 -0.08 -0.08 -0.28 -0.04 0.88 0.40 2jaaA1 GLY 235 H -0.02 0.13 -0.02 -0.55 8.43 7.97 2jaaA1 GLY 235 HA2 0.02 -0.08 0.95 -0.51 4.01 4.39 2jaaA1 GLY 235 HA3 0.00 -0.05 0.13 -0.51 4.01 3.57 2jaaA1 LYS 236 H 0.03 1.27 0.22 -0.55 8.42 9.38 2jaaA1 LYS 236 HA 0.03 0.07 0.94 -0.75 4.32 4.62 2jaaA1 LYS 236 HB2 0.04 0.03 0.03 -0.04 1.87 1.92 2jaaA1 LYS 236 HB3 0.03 0.02 -0.01 -0.04 1.79 1.79 2jaaA1 LYS 236 HG2 0.04 -0.03 -0.17 -0.04 1.46 1.26 2jaaA1 LYS 236 HG3 0.04 0.02 -0.02 -0.04 1.46 1.47 2jaaA1 LYS 236 HD2 0.03 -0.02 -0.00 -0.04 1.69 1.65 2jaaA1 LYS 236 HD3 0.03 -0.07 0.02 -0.04 1.68 1.63 2jaaA1 LYS 236 HE2 0.04 0.10 0.08 -0.04 2.99 3.17 2jaaA1 LYS 236 HE3 0.04 -0.02 0.00 -0.04 2.99 2.97 2jaaA1 VAL 237 H 0.05 0.10 0.12 -0.55 8.24 7.96 2jaaA1 VAL 237 HA 0.09 0.08 0.62 -0.75 4.13 4.16 2jaaA1 VAL 237 HB 0.08 0.11 0.05 -0.04 2.12 2.32 2jaaA1 VAL 237 HG13 0.03 -0.02 0.03 -0.04 0.97 0.97 2jaaA1 VAL 237 HG23 0.11 -0.01 -0.21 -0.04 0.95 0.79 2jaaA1 SER 238 H 0.13 0.65 0.38 -0.55 8.46 9.07 2jaaA1 SER 238 HA 0.13 -0.01 0.69 -0.75 4.49 4.56 2jaaA1 SER 238 HB2 0.05 0.06 0.01 -0.04 3.95 4.03 2jaaA1 SER 238 HB3 0.06 -0.01 0.13 -0.04 3.93 4.07 2jaaA1 GLN 239 H 0.15 0.10 0.14 -0.55 8.47 8.31 2jaaA1 GLN 239 HA -0.50 0.11 0.43 -0.75 4.36 3.65 2jaaA1 GLN 239 HB2 -0.36 -0.05 -0.01 -0.04 2.15 1.69 2jaaA1 GLN 239 HB3 -0.39 0.02 0.13 -0.04 2.02 1.74 2jaaA1 GLN 239 HG2 -0.04 0.02 -0.03 -0.04 2.40 2.31 2jaaA1 GLN 239 HG3 -0.04 0.00 -0.00 -0.04 2.39 2.31 2jaaA1 GLN 239 HE21 0.07 0.06 0.07 -0.04 6.97 7.13 2jaaA1 GLN 239 HE22 0.03 0.02 0.04 -0.04 7.69 7.74 2jaaA1 LYS 240 H -0.29 0.31 -0.16 -0.55 8.42 7.72 2jaaA1 LYS 240 HA -0.07 0.16 0.68 -0.75 4.32 4.33 2jaaA1 LYS 240 HB2 -0.03 0.18 0.02 -0.04 1.87 2.00 2jaaA1 LYS 240 HB3 -0.05 -0.04 -0.17 -0.04 1.79 1.49 2jaaA1 LYS 240 HG2 -0.05 -0.15 -0.07 -0.04 1.46 1.16 2jaaA1 LYS 240 HG3 -0.05 0.00 -0.51 -0.04 1.46 0.86 2jaaA1 LYS 240 HD2 -0.02 0.11 -0.06 -0.04 1.69 1.68 2jaaA1 LYS 240 HD3 -0.02 0.02 -0.09 -0.04 1.68 1.55 2jaaA1 LYS 240 HE2 -0.02 -0.08 -0.11 -0.04 2.99 2.74 2jaaA1 LYS 240 HE3 -0.02 -0.03 -0.12 -0.04 2.99 2.77 2jaaA1 ASN 241 H -0.06 0.26 0.08 -0.55 8.53 8.26 2jaaA1 ASN 241 HA -0.05 0.06 0.32 -0.75 4.76 4.34 2jaaA1 ASN 241 HB2 -0.03 0.03 0.15 -0.04 2.88 2.98 2jaaA1 ASN 241 HB3 -0.04 0.01 -0.10 -0.04 2.79 2.63 2jaaA1 ASN 241 HD21 -0.03 -0.03 -0.00 -0.04 7.03 6.93 2jaaA1 ASN 241 HD22 -0.03 0.01 0.09 -0.04 7.74 7.77 2jaaA1 GLY 242 H -0.14 -0.05 -0.91 -0.55 8.43 6.79 2jaaA1 GLY 242 HA2 -0.11 -0.02 0.30 -0.51 4.01 3.66 2jaaA1 GLY 242 HA3 -0.07 0.18 0.85 -0.51 4.01 4.47 2jaaA1 GLY 243 H -0.12 0.70 0.02 -0.55 8.43 8.49 2jaaA1 GLY 243 HA2 -0.04 0.10 0.57 -0.51 4.01 4.13 2jaaA1 GLY 243 HA3 -0.05 -0.03 0.43 -0.51 4.01 3.85 2jaaA1 TYR 244 H 0.05 0.28 0.15 -0.55 8.29 8.22 2jaaA1 TYR 244 HA 0.02 0.05 0.47 -0.75 4.56 4.34 2jaaA1 TYR 244 HB2 0.03 -0.13 -0.49 -0.04 3.06 2.42 2jaaA1 TYR 244 HB3 0.04 0.03 -0.21 -0.04 2.98 2.80 2jaaA1 TYR 244 HD2 0.02 -0.06 -0.19 -0.04 7.15 6.88 2jaaA1 TYR 244 HE2 0.02 -0.03 0.02 -0.04 6.85 6.81 2jaaA1 VAL 245 H 0.10 0.51 0.13 -0.55 8.24 8.44 2jaaA1 VAL 245 HA 0.06 0.16 0.99 -0.75 4.13 4.59 2jaaA1 VAL 245 HB -0.03 0.09 0.19 -0.04 2.12 2.33 2jaaA1 VAL 245 HG13 -0.01 -0.01 -0.13 -0.04 0.97 0.79 2jaaA1 VAL 245 HG23 0.02 0.05 -0.31 -0.04 0.95 0.67 2jaaA1 VAL 246 H 0.09 0.61 0.26 -0.55 8.24 8.65 2jaaA1 VAL 246 HA 0.09 0.03 0.73 -0.75 4.13 4.22 2jaaA1 VAL 246 HB 0.18 0.04 0.17 -0.04 2.12 2.47 2jaaA1 VAL 246 HG13 0.02 -0.03 -0.20 -0.04 0.97 0.72 2jaaA1 VAL 246 HG23 0.14 -0.07 0.01 -0.04 0.95 0.99 2jaaA1 SER 247 H 0.05 0.34 -0.05 -0.55 8.46 8.26 2jaaA1 SER 247 HA 0.03 0.07 0.83 -0.75 4.49 4.66 2jaaA1 SER 247 HB2 0.04 0.04 0.10 -0.04 3.95 4.09 2jaaA1 SER 247 HB3 0.04 0.12 -0.06 -0.04 3.93 3.99 2jaaA1 ILE 248 H 0.03 0.22 0.20 -0.55 8.25 8.15 2jaaA1 ILE 248 HA 0.05 -0.01 0.51 -0.75 4.18 3.98 2jaaA1 ILE 248 HB 0.08 -0.06 0.15 -0.04 1.89 2.02 2jaaA1 ILE 248 HG12 0.18 0.17 0.03 -0.04 1.49 1.84 2jaaA1 ILE 248 HG13 0.15 -0.05 0.02 -0.04 1.21 1.30 2jaaA1 ILE 248 HG23 0.05 0.00 0.14 -0.04 0.93 1.09 2jaaA1 ILE 248 HD13 0.06 -0.05 -0.22 -0.04 0.88 0.63 2jaaA1 ASN 249 H 0.05 0.38 0.31 -0.55 8.53 8.73 2jaaA1 ASN 249 HA 0.04 0.07 0.26 -0.75 4.76 4.38 2jaaA1 ASN 249 HB2 0.02 -0.10 -0.45 -0.04 2.88 2.31 2jaaA1 ASN 249 HB3 0.04 0.13 -0.26 -0.04 2.79 2.66 2jaaA1 ASN 249 HD21 0.01 -0.09 -0.09 -0.04 7.03 6.82 2jaaA1 ASN 249 HD22 0.01 0.04 -0.18 -0.04 7.74 7.57 2jaaA1 THR 251 HA 0.03 -0.07 0.24 -0.75 4.39 3.83 2jaaA1 THR 251 HB 0.02 0.07 -0.08 -0.04 4.32 4.28 2jaaA1 THR 251 HG23 0.01 -0.00 -0.18 -0.04 1.22 1.00 2jaaA1 PRO 252 HA -0.00 0.05 0.56 -0.51 4.44 4.53 2jaaA1 PRO 252 HB2 -0.08 0.03 0.06 -0.04 2.28 2.24 2jaaA1 PRO 252 HB3 -0.06 0.08 0.19 -0.04 2.02 2.19 2jaaA1 PRO 252 HG2 -0.02 -0.14 0.22 -0.04 2.03 2.05 2jaaA1 PRO 252 HG3 -0.02 0.09 0.17 -0.04 2.03 2.24 2jaaA1 PRO 252 HD2 0.03 0.36 1.62 -0.04 3.68 5.65 2jaaA1 PRO 252 HD3 0.01 0.06 0.17 -0.04 3.65 3.86 2jaaA1 ILE 253 H 0.03 0.22 0.01 -0.55 8.25 7.95 2jaaA1 ILE 253 HA 0.13 0.06 0.33 -0.75 4.18 3.95 2jaaA1 ILE 253 HB 0.07 0.02 0.06 -0.04 1.89 2.00 2jaaA1 ILE 253 HG12 0.11 0.04 -0.01 -0.04 1.49 1.59 2jaaA1 ILE 253 HG13 0.20 0.00 0.02 -0.04 1.21 1.39 2jaaA1 ILE 253 HG23 0.10 -0.00 -0.19 -0.04 0.93 0.79 2jaaA1 ILE 253 HD13 0.09 -0.00 -0.03 -0.04 0.88 0.90 2jaaA1 ASP 254 H 0.06 0.12 -0.24 -0.55 8.40 7.79 2jaaA1 ASP 254 HA 0.06 0.01 0.29 -0.75 4.63 4.24 2jaaA1 ASP 254 HB2 0.04 0.06 -0.03 -0.04 2.71 2.74 2jaaA1 ASP 254 HB3 0.04 -0.03 -0.04 -0.04 2.70 2.62 2jaaA1 ASN 255 H 0.05 0.33 -0.68 -0.55 8.53 7.68 2jaaA1 ASN 255 HA 0.06 -0.03 0.37 -0.75 4.76 4.40 2jaaA1 ASN 255 HB2 0.03 0.40 0.20 -0.04 2.88 3.48 2jaaA1 ASN 255 HB3 0.04 0.02 0.17 -0.04 2.79 2.98 2jaaA1 ASN 255 HD21 0.02 -0.08 0.02 -0.04 7.03 6.95 2jaaA1 ASN 255 HD22 0.02 0.03 0.04 -0.04 7.74 7.79 2jaaA1 LEU 257 HA 0.11 -0.10 0.29 -0.75 4.35 3.90 2jaaA1 LEU 257 HB2 0.07 -0.07 0.01 -0.04 1.64 1.61 2jaaA1 LEU 257 HB3 0.09 -0.00 0.02 -0.04 1.64 1.71 2jaaA1 LEU 257 HG 0.08 0.23 0.06 -0.04 1.64 1.96 2jaaA1 LEU 257 HD13 0.05 -0.02 -0.28 -0.04 0.93 0.64 2jaaA1 LEU 257 HD23 0.06 -0.03 -0.13 -0.04 0.89 0.75 2jaaA1 LYS 258 H 0.08 0.53 -1.15 -0.55 8.42 7.33 2jaaA1 LYS 258 HA 0.06 -0.04 0.41 -0.75 4.32 3.99 2jaaA1 LYS 258 HB2 0.05 0.02 0.13 -0.04 1.87 2.03 2jaaA1 LYS 258 HB3 0.07 0.21 0.14 -0.04 1.79 2.17 2jaaA1 LYS 258 HG2 0.06 -0.01 -0.09 -0.04 1.46 1.38 2jaaA1 LYS 258 HG3 0.05 -0.09 0.15 -0.04 1.46 1.53 2jaaA1 LYS 258 HD2 0.04 -0.09 0.02 -0.04 1.69 1.62 2jaaA1 LYS 258 HD3 0.04 0.03 0.01 -0.04 1.68 1.72 2jaaA1 LYS 258 HE2 0.04 0.04 0.01 -0.04 2.99 3.03 2jaaA1 LYS 258 HE3 0.05 0.01 -0.01 -0.04 2.99 2.99 2jaaA1 SER 259 H 0.13 0.23 -0.27 -0.55 8.46 8.01 2jaaA1 SER 259 HA 0.12 0.13 0.86 -0.75 4.49 4.84 2jaaA1 SER 259 HB2 0.30 0.01 0.03 -0.04 3.95 4.25 2jaaA1 SER 259 HB3 0.28 -0.09 0.18 -0.04 3.93 4.26 2jaaA1 LEU 260 H 0.09 0.69 -0.28 -0.55 8.37 8.32 2jaaA1 LEU 260 HA 0.03 0.17 0.78 -0.75 4.35 4.57 2jaaA1 LEU 260 HB2 0.09 0.09 0.14 -0.04 1.64 1.92 2jaaA1 LEU 260 HB3 0.03 -0.01 0.16 -0.04 1.64 1.77 2jaaA1 LEU 260 HG 0.03 -0.05 0.08 -0.04 1.64 1.66 2jaaA1 LEU 260 HD13 0.29 0.05 -0.17 -0.04 0.93 1.06 2jaaA1 LEU 260 HD23 0.11 -0.01 -0.04 -0.04 0.89 0.91 2jaaA1 ASN 273 HA 0.16 0.00 0.32 -0.75 4.76 4.48 2jaaA1 ASN 273 HB2 0.05 0.05 0.11 -0.04 2.88 3.05 2jaaA1 ASN 273 HB3 0.08 0.03 -0.01 -0.04 2.79 2.85 2jaaA1 ASN 273 HD21 0.08 0.05 0.01 -0.04 7.03 7.13 2jaaA1 ASN 273 HD22 0.07 0.01 -0.00 -0.04 7.74 7.77 2jaaA1 ALA 274 H 0.07 0.27 0.14 -0.55 8.40 8.33 2jaaA1 ALA 274 HA 0.08 0.08 0.40 -0.75 4.34 4.14 2jaaA1 ALA 274 HB3 0.05 0.03 0.11 -0.04 1.41 1.56 2jaaA1 LYS 275 H 0.10 0.10 -0.50 -0.55 8.42 7.57 2jaaA1 LYS 275 HA 0.10 0.22 0.84 -0.75 4.32 4.72 2jaaA1 LYS 275 HB2 0.05 -0.03 0.05 -0.04 1.87 1.91 2jaaA1 LYS 275 HB3 0.05 0.05 0.03 -0.04 1.79 1.89 2jaaA1 LYS 275 HG2 0.06 0.04 0.11 -0.04 1.46 1.62 2jaaA1 LYS 275 HG3 0.04 -0.02 -0.02 -0.04 1.46 1.42 2jaaA1 LYS 275 HD2 -0.00 0.00 -0.20 -0.04 1.69 1.45 2jaaA1 LYS 275 HD3 0.01 0.04 -0.06 -0.04 1.68 1.63 2jaaA1 LYS 275 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 2jaaA1 LYS 275 HE3 0.00 -0.02 -0.05 -0.04 2.99 2.89 2jaaA1 TYR 276 H 0.24 0.14 -0.07 -0.55 8.29 8.05 2jaaA1 TYR 276 HA 0.24 0.21 0.89 -0.75 4.56 5.15 2jaaA1 TYR 276 HB2 0.01 0.07 0.05 -0.04 3.06 3.15 2jaaA1 TYR 276 HB3 0.07 0.01 0.21 -0.04 2.98 3.23 2jaaA1 TYR 276 HD2 0.06 0.01 -0.04 -0.04 7.15 7.13 2jaaA1 TYR 276 HE2 0.24 0.05 -0.03 -0.04 6.85 7.06 2jaaA1 GLN 277 H 0.29 0.92 0.35 -0.55 8.47 9.48 2jaaA1 GLN 277 HA 0.02 0.05 0.36 -0.75 4.36 4.04 2jaaA1 GLN 277 HB2 0.13 0.10 -0.01 -0.04 2.15 2.32 2jaaA1 GLN 277 HB3 0.09 -0.00 0.03 -0.04 2.02 2.09 2jaaA1 GLN 277 HG2 0.28 -0.04 0.10 -0.04 2.40 2.70 2jaaA1 GLN 277 HG3 0.13 -0.02 -0.01 -0.04 2.39 2.45 2jaaA1 GLN 277 HE21 0.21 0.03 -0.00 -0.04 6.97 7.16 2jaaA1 GLN 277 HE22 0.18 -0.01 0.01 -0.04 7.69 7.82 2jaaA1 ALA 278 H 0.12 -0.03 -1.00 -0.55 8.40 6.95 2jaaA1 ALA 278 HA 0.04 0.17 0.75 -0.75 4.34 4.54 2jaaA1 ALA 278 HB3 0.08 0.03 -0.02 -0.04 1.41 1.46 2jaaA1 TRP 279 H 0.26 0.12 -0.21 -0.55 7.97 7.59 2jaaA1 TRP 279 HA 0.02 0.10 0.63 -0.75 4.62 4.61 2jaaA1 TRP 279 HB2 0.01 0.08 0.22 -0.04 3.23 3.50 2jaaA1 TRP 279 HB3 -0.02 0.04 0.35 -0.04 3.23 3.56 2jaaA1 TRP 279 HD1 0.02 0.08 0.10 -0.04 7.22 7.38 2jaaA1 TRP 279 HE1 -0.07 0.05 -0.06 -0.04 10.20 10.08 2jaaA1 TRP 279 HE3 -0.34 -0.02 0.01 -0.04 7.59 7.20 2jaaA1 TRP 279 HZ2 -0.48 0.01 -0.06 -0.04 7.44 6.87 2jaaA1 TRP 279 HZ3 0.03 -0.00 -0.02 -0.04 7.13 7.09 2jaaA1 TRP 279 HH2 -0.22 0.04 -0.04 -0.04 7.19 6.94 2jaaA1 ASN 280 H 0.03 0.93 0.11 -0.55 8.53 9.06 2jaaA1 ASN 280 HA -0.87 0.08 0.48 -0.75 4.76 3.69 2jaaA1 ASN 280 HB2 -0.38 -0.00 0.06 -0.04 2.88 2.51 2jaaA1 ASN 280 HB3 -0.45 0.03 -0.04 -0.04 2.79 2.29 2jaaA1 ASN 280 HD21 0.17 0.02 0.02 -0.04 7.03 7.20 2jaaA1 ASN 280 HD22 -0.03 0.01 0.04 -0.04 7.74 7.72 2jaaA1 ALA 281 H -0.12 0.09 -0.96 -0.55 8.40 6.86 2jaaA1 ALA 281 HA -0.10 0.13 0.63 -0.75 4.34 4.25 2jaaA1 ALA 281 HB3 -0.04 0.08 0.06 -0.04 1.41 1.47 2jaaA1 GLY 282 H -0.12 0.35 -0.04 -0.55 8.43 8.07 2jaaA1 GLY 282 HA2 -0.08 0.07 0.53 -0.51 4.01 4.03 2jaaA1 GLY 282 HA3 -0.07 0.11 0.35 -0.51 4.01 3.89 2jaaA1 PHE 283 H -0.33 0.67 0.05 -0.55 8.34 8.18 2jaaA1 PHE 283 HA -0.22 0.11 0.40 -0.75 4.62 4.16 2jaaA1 PHE 283 HB2 -0.68 0.03 0.05 -0.04 3.15 2.51 2jaaA1 PHE 283 HB3 -1.34 0.21 0.18 -0.04 3.06 2.07 2jaaA1 PHE 283 HD2 -0.39 0.01 -0.06 -0.04 7.28 6.80 2jaaA1 PHE 283 HE2 0.07 0.00 -0.10 -0.04 7.38 7.32 2jaaA1 PHE 283 HZ 0.04 -0.00 -0.11 -0.04 7.32 7.21 2jaaA1 SER 284 H -0.34 0.23 -0.47 -0.55 8.46 7.34 2jaaA1 SER 284 HA -0.72 0.08 0.49 -0.75 4.49 3.58 2jaaA1 SER 284 HB2 -0.19 -0.07 0.09 -0.04 3.95 3.74 2jaaA1 SER 284 HB3 -0.22 0.04 0.10 -0.04 3.93 3.82 2jaaA1 ALA 285 H -0.21 0.21 -0.69 -0.55 8.40 7.16 2jaaA1 ALA 285 HA -0.11 0.02 0.56 -0.75 4.34 4.06 2jaaA1 ALA 285 HB3 -0.08 0.07 0.16 -0.04 1.41 1.52 2jaaA1 GLU 286 H -0.20 0.35 -0.35 -0.55 8.60 7.85 2jaaA1 GLU 286 HA -0.09 0.06 0.64 -0.75 4.29 4.14 2jaaA1 GLU 286 HB2 -0.11 0.15 0.15 -0.04 2.09 2.24 2jaaA1 GLU 286 HB3 -0.08 -0.04 0.07 -0.04 1.99 1.90 2jaaA1 GLU 286 HG2 -0.05 -0.02 -0.00 -0.04 2.34 2.23 2jaaA1 GLU 286 HG3 -0.01 0.03 0.06 -0.04 2.34 2.38 2jaaA1 ASP 287 H -0.27 0.11 -0.51 -0.55 8.40 7.18 2jaaA1 ASP 287 HA -0.25 0.11 0.53 -0.75 4.63 4.26 2jaaA1 ASP 287 HB2 -0.23 -0.00 0.05 -0.04 2.71 2.49 2jaaA1 ASP 287 HB3 -0.30 0.06 0.18 -0.04 2.70 2.60 2jaaA1 GLU 288 H -0.12 0.27 -0.15 -0.55 8.60 8.05 2jaaA1 GLU 288 HA -0.06 0.08 0.47 -0.75 4.29 4.03 2jaaA1 GLU 288 HB2 -0.08 0.11 0.15 -0.04 2.09 2.23 2jaaA1 GLU 288 HB3 -0.06 -0.01 -0.06 -0.04 1.99 1.81 2jaaA1 GLU 288 HG2 -0.04 -0.03 0.01 -0.04 2.34 2.24 2jaaA1 GLU 288 HG3 -0.04 -0.05 0.02 -0.04 2.34 2.23 2jaaA1 THR 289 H -0.09 0.20 -0.48 -0.55 8.28 7.35 2jaaA1 THR 289 HA -0.06 -0.03 0.25 -0.75 4.39 3.80 2jaaA1 THR 289 HB -0.07 0.23 0.10 -0.04 4.32 4.54 2jaaA1 THR 289 HG23 -0.04 -0.02 0.09 -0.04 1.22 1.21 2jaaA1 LYS 291 HA -0.65 -0.06 0.30 -0.75 4.32 3.15 2jaaA1 LYS 291 HB2 -0.08 0.03 0.10 -0.04 1.87 1.87 2jaaA1 LYS 291 HB3 -0.10 0.00 0.17 -0.04 1.79 1.82 2jaaA1 LYS 291 HG2 -0.07 -0.02 -0.19 -0.04 1.46 1.13 2jaaA1 LYS 291 HG3 -0.10 -0.06 0.03 -0.04 1.46 1.30 2jaaA1 LYS 291 HD2 0.04 0.03 -0.02 -0.04 1.69 1.69 2jaaA1 LYS 291 HD3 -0.00 -0.04 -0.03 -0.04 1.68 1.57 2jaaA1 LYS 291 HE2 0.04 -0.03 -0.01 -0.04 2.99 2.94 2jaaA1 LYS 291 HE3 0.04 -0.01 0.01 -0.04 2.99 2.99 2jaaA1 ASN 292 H -0.11 0.78 -1.01 -0.55 8.53 7.65 2jaaA1 ASN 292 HA -0.07 -0.02 0.61 -0.75 4.76 4.53 2jaaA1 ASN 292 HB2 -0.07 0.19 0.19 -0.04 2.88 3.15 2jaaA1 ASN 292 HB3 -0.06 -0.10 0.03 -0.04 2.79 2.61 2jaaA1 ASN 292 HD21 -0.04 -0.07 -0.06 -0.04 7.03 6.82 2jaaA1 ASN 292 HD22 -0.05 0.00 -0.07 -0.04 7.74 7.58 2jaaA1 ASN 293 H -0.08 0.76 0.36 -0.55 8.53 9.02 2jaaA1 ASN 293 HA -0.13 -0.05 0.36 -0.75 4.76 4.18 2jaaA1 ASN 293 HB2 -0.08 0.11 0.07 -0.04 2.88 2.94 2jaaA1 ASN 293 HB3 -0.40 -0.04 -0.00 -0.04 2.79 2.31 2jaaA1 ASN 293 HD21 -0.05 0.00 -0.04 -0.04 7.03 6.91 2jaaA1 ASN 293 HD22 -0.06 0.05 0.02 -0.04 7.74 7.71 2jaaA1 LEU 294 H -0.08 0.16 -0.78 -0.55 8.37 7.12 2jaaA1 LEU 294 HA -0.10 0.07 0.45 -0.75 4.35 4.02 2jaaA1 LEU 294 HB2 0.00 0.06 -0.03 -0.04 1.64 1.63 2jaaA1 LEU 294 HB3 -0.10 0.11 0.00 -0.04 1.64 1.61 2jaaA1 LEU 294 HG 0.07 0.10 -0.09 -0.04 1.64 1.68 2jaaA1 LEU 294 HD13 -0.01 -0.01 -0.06 -0.04 0.93 0.81 2jaaA1 LEU 294 HD23 0.13 -0.02 0.04 -0.04 0.89 1.00 2jaaA1 GLN 295 H -0.08 0.45 0.04 -0.55 8.47 8.34 2jaaA1 GLN 295 HA -0.03 0.01 0.52 -0.75 4.36 4.10 2jaaA1 GLN 295 HB2 -0.05 0.19 0.33 -0.04 2.15 2.58 2jaaA1 GLN 295 HB3 -0.03 -0.08 0.03 -0.04 2.02 1.90 2jaaA1 GLN 295 HG2 -0.03 0.04 0.07 -0.04 2.40 2.44 2jaaA1 GLN 295 HG3 -0.02 -0.08 0.06 -0.04 2.39 2.31 2jaaA1 GLN 295 HE21 -0.04 -0.03 -0.03 -0.04 6.97 6.83 2jaaA1 GLN 295 HE22 -0.07 0.29 0.12 -0.04 7.69 7.98 2jaaA1 THR 296 H -0.06 0.62 0.02 -0.55 8.28 8.32 2jaaA1 THR 296 HA -0.02 -0.03 0.41 -0.75 4.39 3.99 2jaaA1 THR 296 HB -0.03 -0.04 0.08 -0.04 4.32 4.29 2jaaA1 THR 296 HG23 -0.06 0.02 -0.04 -0.04 1.22 1.09 2jaaA1 LEU 297 H -0.08 0.43 -0.36 -0.55 8.37 7.80 2jaaA1 LEU 297 HA 0.04 0.05 0.42 -0.75 4.35 4.10 2jaaA1 LEU 297 HB2 -0.15 0.10 0.14 -0.04 1.64 1.69 2jaaA1 LEU 297 HB3 -0.11 0.16 0.15 -0.04 1.64 1.80 2jaaA1 LEU 297 HG -0.02 -0.07 -0.19 -0.04 1.64 1.32 2jaaA1 LEU 297 HD13 0.03 -0.02 0.04 -0.04 0.93 0.94 2jaaA1 LEU 297 HD23 -0.17 -0.02 -0.22 -0.04 0.89 0.44 2jaaA1 VAL 298 H -0.01 0.44 -0.22 -0.55 8.24 7.90 2jaaA1 VAL 298 HA 0.07 0.01 0.52 -0.75 4.13 3.98 2jaaA1 VAL 298 HB 0.01 0.10 0.25 -0.04 2.12 2.43 2jaaA1 VAL 298 HG13 0.05 -0.03 -0.07 -0.04 0.97 0.87 2jaaA1 VAL 298 HG23 -0.00 0.09 0.07 -0.04 0.95 1.06 2jaaA1 GLN 299 H 0.01 0.80 0.05 -0.55 8.47 8.78 2jaaA1 GLN 299 HA -0.00 -0.01 0.48 -0.75 4.36 4.07 2jaaA1 GLN 299 HB2 -0.01 0.17 0.15 -0.04 2.15 2.43 2jaaA1 GLN 299 HB3 -0.01 0.03 0.02 -0.04 2.02 2.03 2jaaA1 GLN 299 HG2 -0.01 -0.01 0.04 -0.04 2.40 2.38 2jaaA1 GLN 299 HG3 -0.01 -0.01 0.00 -0.04 2.39 2.34 2jaaA1 GLN 299 HE21 -0.02 -0.02 -0.01 -0.04 6.97 6.88 2jaaA1 GLN 299 HE22 -0.01 0.02 0.01 -0.04 7.69 7.67 2jaaA1 LYS 300 H 0.01 0.72 -0.10 -0.55 8.42 8.50 2jaaA1 LYS 300 HA -0.04 -0.02 0.46 -0.75 4.32 3.97 2jaaA1 LYS 300 HB2 0.06 -0.07 0.14 -0.04 1.87 1.96 2jaaA1 LYS 300 HB3 0.05 0.22 0.17 -0.04 1.79 2.19 2jaaA1 LYS 300 HG2 0.18 0.21 -0.04 -0.04 1.46 1.77 2jaaA1 LYS 300 HG3 0.29 -0.12 -0.09 -0.04 1.46 1.50 2jaaA1 LYS 300 HD2 0.10 0.00 -0.08 -0.04 1.69 1.68 2jaaA1 LYS 300 HD3 0.25 -0.04 0.06 -0.04 1.68 1.91 2jaaA1 LYS 300 HE2 0.12 0.09 -0.02 -0.04 2.99 3.15 2jaaA1 LYS 300 HE3 0.32 0.06 0.08 -0.04 2.99 3.41 2jaaA1 TYR 301 H 0.04 0.30 -0.60 -0.55 8.29 7.48 2jaaA1 TYR 301 HA -0.67 0.05 0.74 -0.75 4.56 3.93 2jaaA1 TYR 301 HB2 -0.04 0.10 0.10 -0.04 3.06 3.19 2jaaA1 TYR 301 HB3 -0.08 0.14 0.25 -0.04 2.98 3.26 2jaaA1 TYR 301 HD2 -0.08 0.02 -0.01 -0.04 7.15 7.04 2jaaA1 TYR 301 HE2 -0.04 0.07 0.00 -0.04 6.85 6.85 2jaaA1 SER 302 H -0.01 0.77 0.13 -0.55 8.46 8.80 2jaaA1 SER 302 HA -0.24 -0.02 0.41 -0.75 4.49 3.89 2jaaA1 SER 302 HB2 -0.03 -0.07 0.15 -0.04 3.95 3.96 2jaaA1 SER 302 HB3 -0.00 0.23 0.22 -0.04 3.93 4.34 2jaaA1 ASN 303 H -0.16 0.20 -0.82 -0.55 8.53 7.21 2jaaA1 ASN 303 HA -0.07 0.05 0.62 -0.75 4.76 4.61 2jaaA1 ASN 303 HB2 -0.09 0.15 0.08 -0.04 2.88 2.97 2jaaA1 ASN 303 HB3 -0.04 -0.07 -0.00 -0.04 2.79 2.64 2jaaA1 ASN 303 HD21 -0.03 -0.04 -0.05 -0.04 7.03 6.87 2jaaA1 ASN 303 HD22 -0.04 -0.08 -0.14 -0.04 7.74 7.44 2jaaA1 ALA 304 H -0.28 0.38 -0.06 -0.55 8.40 7.90 2jaaA1 ALA 304 HA 0.06 -0.01 0.40 -0.75 4.34 4.04 2jaaA1 ALA 304 HB3 -0.34 0.05 0.15 -0.04 1.41 1.23 2jaaA1 ASN 305 H -0.33 0.48 -0.32 -0.55 8.53 7.81 2jaaA1 ASN 305 HA -0.07 0.00 0.39 -0.75 4.76 4.32 2jaaA1 ASN 305 HB2 -0.24 0.10 0.09 -0.04 2.88 2.78 2jaaA1 ASN 305 HB3 -0.11 -0.03 -0.03 -0.04 2.79 2.59 2jaaA1 ASN 305 HD21 -0.68 -0.00 -0.06 -0.04 7.03 6.24 2jaaA1 ASN 305 HD22 -0.34 -0.01 -0.03 -0.04 7.74 7.32 2jaaA1 SER 306 H -0.07 0.43 -0.13 -0.55 8.46 8.14 2jaaA1 SER 306 HA 0.00 -0.02 0.40 -0.75 4.49 4.12 2jaaA1 SER 306 HB2 -0.02 -0.04 0.12 -0.04 3.95 3.97 2jaaA1 SER 306 HB3 -0.04 0.25 0.26 -0.04 3.93 4.36 2jaaA1 ILE 307 H 0.01 0.79 -0.08 -0.55 8.25 8.42 2jaaA1 ILE 307 HA 0.02 -0.02 0.39 -0.75 4.18 3.81 2jaaA1 ILE 307 HB 0.08 0.07 0.14 -0.04 1.89 2.14 2jaaA1 ILE 307 HG12 0.01 -0.08 0.03 -0.04 1.49 1.41 2jaaA1 ILE 307 HG13 0.01 0.36 -0.03 -0.04 1.21 1.50 2jaaA1 ILE 307 HG23 0.04 -0.02 -0.09 -0.04 0.93 0.82 2jaaA1 ILE 307 HD13 0.02 -0.02 -0.04 -0.04 0.88 0.80 2jaaA1 PHE 308 H 0.20 0.75 -0.12 -0.55 8.34 8.61 2jaaA1 PHE 308 HA 0.02 -0.06 0.40 -0.75 4.62 4.23 2jaaA1 PHE 308 HB2 0.05 0.06 0.18 -0.04 3.15 3.40 2jaaA1 PHE 308 HB3 -0.01 0.17 0.28 -0.04 3.06 3.46 2jaaA1 PHE 308 HD2 0.04 0.01 0.01 -0.04 7.28 7.30 2jaaA1 PHE 308 HE2 0.05 -0.00 0.01 -0.04 7.38 7.39 2jaaA1 PHE 308 HZ 0.05 0.01 -0.01 -0.04 7.32 7.32 2jaaA1 ASP 309 H 0.12 0.75 0.03 -0.55 8.40 8.76 2jaaA1 ASP 309 HA -0.20 -0.04 0.39 -0.75 4.63 4.02 2jaaA1 ASP 309 HB2 0.00 0.10 0.15 -0.04 2.71 2.92 2jaaA1 ASP 309 HB3 -0.02 -0.07 0.03 -0.04 2.70 2.61 2jaaA1 ASN 310 H -0.03 0.67 -0.16 -0.55 8.53 8.47 2jaaA1 ASN 310 HA -0.05 -0.01 0.50 -0.75 4.76 4.45 2jaaA1 ASN 310 HB2 -0.02 0.13 0.14 -0.04 2.88 3.10 2jaaA1 ASN 310 HB3 -0.03 -0.08 0.05 -0.04 2.79 2.70 2jaaA1 ASN 310 HD21 -0.01 -0.09 -0.03 -0.04 7.03 6.86 2jaaA1 ASN 310 HD22 -0.01 -0.01 -0.14 -0.04 7.74 7.54 2jaaA1 LEU 311 H -0.07 0.66 -0.02 -0.55 8.37 8.39 2jaaA1 LEU 311 HA -0.06 0.02 0.53 -0.75 4.35 4.09 2jaaA1 LEU 311 HB2 -0.03 0.24 0.18 -0.04 1.64 1.98 2jaaA1 LEU 311 HB3 -0.07 -0.03 -0.00 -0.04 1.64 1.49 2jaaA1 LEU 311 HG -0.03 -0.02 0.04 -0.04 1.64 1.58 2jaaA1 LEU 311 HD13 0.00 -0.00 -0.03 -0.04 0.93 0.86 2jaaA1 LEU 311 HD23 -0.04 -0.02 -0.00 -0.04 0.89 0.79 2jaaA1 VAL 312 H -0.26 0.72 0.00 -0.55 8.24 8.14 2jaaA1 VAL 312 HA -0.17 -0.01 0.42 -0.75 4.13 3.62 2jaaA1 VAL 312 HB -0.62 0.17 0.13 -0.04 2.12 1.76 2jaaA1 VAL 312 HG13 -0.16 0.07 -0.05 -0.04 0.97 0.79 2jaaA1 VAL 312 HG23 -0.22 -0.03 0.04 -0.04 0.95 0.70 2jaaA1 LYS 313 H -0.10 0.53 -0.15 -0.55 8.42 8.14 2jaaA1 LYS 313 HA -0.02 0.01 0.46 -0.75 4.32 4.02 2jaaA1 LYS 313 HB2 -0.04 0.10 0.14 -0.04 1.87 2.03 2jaaA1 LYS 313 HB3 -0.02 -0.05 0.05 -0.04 1.79 1.72 2jaaA1 LYS 313 HG2 -0.03 -0.09 0.05 -0.04 1.46 1.35 2jaaA1 LYS 313 HG3 -0.06 0.67 0.22 -0.04 1.46 2.24 2jaaA1 LYS 313 HD2 -0.03 -0.01 -0.06 -0.04 1.69 1.55 2jaaA1 LYS 313 HD3 -0.02 -0.04 0.00 -0.04 1.68 1.59 2jaaA1 LYS 313 HE2 -0.02 0.00 -0.01 -0.04 2.99 2.93 2jaaA1 LYS 313 HE3 -0.01 -0.02 -0.04 -0.04 2.99 2.88 2jaaA1 VAL 314 H -0.06 0.55 -0.12 -0.55 8.24 8.05 2jaaA1 VAL 314 HA -0.04 0.02 0.43 -0.75 4.13 3.78 2jaaA1 VAL 314 HB -0.05 0.07 0.14 -0.04 2.12 2.24 2jaaA1 VAL 314 HG13 -0.04 -0.02 0.01 -0.04 0.97 0.87 2jaaA1 VAL 314 HG23 -0.04 0.11 0.10 -0.04 0.95 1.09 2jaaA1 LEU 315 H -0.09 0.39 -0.43 -0.55 8.37 7.70 2jaaA1 LEU 315 HA -0.12 0.07 0.64 -0.75 4.35 4.18 2jaaA1 LEU 315 HB2 -0.11 0.27 0.19 -0.04 1.64 1.96 2jaaA1 LEU 315 HB3 -0.15 -0.04 -0.01 -0.04 1.64 1.40 2jaaA1 LEU 315 HG -0.13 -0.06 0.04 -0.04 1.64 1.45 2jaaA1 LEU 315 HD13 -0.08 0.02 -0.04 -0.04 0.93 0.79 2jaaA1 LEU 315 HD23 -0.07 -0.02 -0.03 -0.04 0.89 0.73 2jaaA1 SER 316 H -0.08 0.60 0.07 -0.55 8.46 8.51 2jaaA1 SER 316 HA -0.44 0.06 0.61 -0.75 4.49 3.96 2jaaA1 SER 316 HB2 0.46 -0.04 0.13 -0.04 3.95 4.46 2jaaA1 SER 316 HB3 0.09 0.01 0.15 -0.04 3.93 4.14 2jaaA1 SER 317 H -0.04 0.46 -0.23 -0.55 8.46 8.11 2jaaA1 SER 317 HA 0.04 0.05 0.46 -0.75 4.49 4.29 2jaaA1 SER 317 HB2 0.01 -0.09 0.06 -0.04 3.95 3.89 2jaaA1 SER 317 HB3 -0.01 0.47 0.18 -0.04 3.93 4.53 2jaaA1 THR 318 H -0.10 0.17 -0.70 -0.55 8.28 7.10 2jaaA1 THR 318 HA -0.05 -0.00 0.40 -0.75 4.39 3.98 2jaaA1 THR 318 HB -0.14 0.23 0.21 -0.04 4.32 4.57 2jaaA1 THR 318 HG23 -0.15 -0.05 -0.10 -0.04 1.22 0.88 2jaaA1 ILE 319 H -0.06 0.32 -0.88 -0.55 8.25 7.08 2jaaA1 ILE 319 HA 0.05 -0.02 0.53 -0.75 4.18 3.98 2jaaA1 ILE 319 HB 0.05 -0.03 -0.04 -0.04 1.89 1.83 2jaaA1 ILE 319 HG12 -0.27 -0.10 -0.13 -0.04 1.49 0.94 2jaaA1 ILE 319 HG13 -0.18 -0.01 -1.02 -0.04 1.21 -0.04 2jaaA1 ILE 319 HG23 0.12 0.00 0.08 -0.04 0.93 1.09 2jaaA1 ILE 319 HD13 -0.73 0.03 0.02 -0.04 0.88 0.15 2jaaA1 SER 320 H 0.17 0.15 0.03 -0.55 8.46 8.27 2jaaA1 SER 320 HA 0.07 0.23 0.05 -0.75 4.49 4.09 2jaaA1 SER 320 HB2 0.17 -0.04 0.07 -0.04 3.95 4.11 2jaaA1 SER 320 HB3 0.11 0.02 0.06 -0.04 3.93 4.08