============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 29 rings ring int. center anis. iso. PHE 4 1.000 -27.870 -15.447 11.429 -99.200 -91.000 PHE 10 1.000 -28.961 -6.547 3.134 -99.200 -91.000 PHE 27 1.000 -29.391 -12.428 16.455 -99.200 -91.000 HIS 31 0.900 -30.153 -11.779 20.370 -99.200 -91.000 PHE 40 1.000 -31.195 -7.983 11.564 -99.200 -91.000 PHE 81 1.000 -38.563 -10.271 4.570 -99.200 -91.000 PHE 86 1.000 -36.690 -1.819 -3.548 -99.200 -91.000 TYR 90 0.840 -32.901 5.862 -12.515 -99.200 -91.000 TYR 91 0.840 -39.036 3.569 -11.206 -99.200 -91.000 HIS 98 0.900 -43.553 -2.216 -7.764 -99.200 -91.000 HIS 107 0.900 -40.871 -20.406 -7.721 -99.200 -91.000 TYR 108 0.840 -37.897 -16.720 -6.592 -99.200 -91.000 HIS 120 0.900 -54.555 -3.345 -6.572 -99.200 -91.000 PHE 127 1.000 -40.803 15.903 -9.726 -99.200 -91.000 PHE 128 1.000 -33.327 13.517 -7.769 -99.200 -91.000 TYR 136 0.840 -40.542 8.958 -13.370 -99.200 -91.000 PHE 137 1.000 -40.238 1.590 -18.977 -99.200 -91.000 TYR 138 0.840 -46.130 6.644 -15.869 -99.200 -91.000 PHE 139 1.000 -43.089 0.627 -13.539 -99.200 -91.000 HIS 154 0.900 -47.467 -16.992 -20.545 -99.200 -91.000 HIS 157 0.900 -53.543 -14.051 -19.742 -99.200 -91.000 TYR 158 0.840 -50.116 -15.616 -9.918 -99.200 -91.000 HIS 164 0.900 -53.522 -15.490 -0.967 -99.200 -91.000 HIS 181 0.900 -55.499 6.677 -18.734 -99.200 -91.000 PHE 196 1.000 -44.918 -4.051 -25.798 -99.200 -91.000 TYR 201 0.840 -55.809 0.399 -25.500 -99.200 -91.000 PHE 212 1.000 -63.481 -6.052 -12.788 -99.200 -91.000 PHE 241 1.000 -55.910 9.592 -32.492 -99.200 -91.000 HIS 243 0.900 -55.093 -1.569 -32.517 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3jxiA1 MET 132 HA 0.06 -0.06 0.15 -0.75 4.52 3.92 3jxiA1 MET 132 HB2 0.08 -0.00 0.02 -0.04 2.15 2.20 3jxiA1 MET 132 HB3 0.13 0.02 -0.12 -0.04 2.03 2.02 3jxiA1 MET 132 HG2 0.14 0.04 -0.02 -0.04 2.63 2.75 3jxiA1 MET 132 HG3 0.12 -0.19 0.10 -0.04 2.56 2.54 3jxiA1 MET 132 HE3 0.04 0.00 0.02 -0.04 2.10 2.12 3jxiA1 LYS 133 H 0.13 0.08 0.06 -0.55 8.42 8.13 3jxiA1 LYS 133 HA -0.04 0.10 0.24 -0.75 4.32 3.86 3jxiA1 LYS 133 HB2 0.08 -0.07 0.07 -0.04 1.87 1.91 3jxiA1 LYS 133 HB3 0.17 -0.01 0.02 -0.04 1.79 1.92 3jxiA1 LYS 133 HG2 -0.28 0.07 -0.07 -0.04 1.46 1.14 3jxiA1 LYS 133 HG3 -0.06 -0.03 -0.05 -0.04 1.46 1.28 3jxiA1 LYS 133 HD2 0.16 -0.07 -0.02 -0.04 1.69 1.71 3jxiA1 LYS 133 HD3 -0.02 0.06 -0.06 -0.04 1.68 1.61 3jxiA1 LYS 133 HE2 -0.04 -0.04 -0.03 -0.04 2.99 2.83 3jxiA1 LYS 133 HE3 0.04 -0.09 -0.07 -0.04 2.99 2.83 3jxiA1 VAL 134 H -0.16 0.15 0.20 -0.55 8.24 7.88 3jxiA1 VAL 134 HA -0.38 0.13 0.69 -0.75 4.13 3.82 3jxiA1 VAL 134 HB -0.16 -0.05 0.06 -0.04 2.12 1.93 3jxiA1 VAL 134 HG13 -0.11 -0.02 -0.15 -0.04 0.97 0.65 3jxiA1 VAL 134 HG23 0.04 0.04 -0.01 -0.04 0.95 0.97 3jxiA1 PHE 135 H -1.51 0.24 0.17 -0.55 8.34 6.68 3jxiA1 PHE 135 HA -0.21 0.11 0.72 -0.75 4.62 4.48 3jxiA1 PHE 135 HB2 -0.57 -0.00 0.03 -0.04 3.15 2.58 3jxiA1 PHE 135 HB3 -0.13 0.00 0.03 -0.04 3.06 2.93 3jxiA1 PHE 135 HD2 -0.32 -0.02 -0.19 -0.04 7.28 6.70 3jxiA1 PHE 135 HE2 -0.07 0.05 -0.24 -0.04 7.38 7.08 3jxiA1 PHE 135 HZ -0.05 0.27 -0.18 -0.04 7.32 7.31 3jxiA1 ASN 136 H 0.10 0.11 0.15 -0.55 8.53 8.35 3jxiA1 ASN 136 HA 0.19 0.23 0.36 -0.75 4.76 4.78 3jxiA1 ASN 136 HB2 -0.03 -0.06 0.23 -0.04 2.88 2.98 3jxiA1 ASN 136 HB3 0.00 0.16 0.08 -0.04 2.79 2.99 3jxiA1 ASN 136 HD21 -0.04 0.02 -0.07 -0.04 7.03 6.90 3jxiA1 ASN 136 HD22 -0.03 0.08 -0.08 -0.04 7.74 7.67 3jxiA1 ARG 137 H -0.03 0.24 0.18 -0.55 8.46 8.30 3jxiA1 ARG 137 HA 0.30 0.07 0.36 -0.75 4.34 4.31 3jxiA1 ARG 137 HB2 -0.12 0.48 0.21 -0.04 1.90 2.43 3jxiA1 ARG 137 HB3 -0.13 -0.03 0.14 -0.04 1.80 1.74 3jxiA1 ARG 137 HG2 -0.55 -0.08 -0.30 -0.04 1.67 0.70 3jxiA1 ARG 137 HG3 -0.47 -0.04 -0.14 -0.04 1.67 0.97 3jxiA1 ARG 137 HD2 -0.50 -0.12 -0.44 -0.04 3.22 2.12 3jxiA1 ARG 137 HD3 -0.18 0.13 -0.45 -0.04 3.22 2.68 3jxiA1 PRO 138 HA 0.03 0.11 0.55 -0.51 4.44 4.62 3jxiA1 PRO 138 HB2 0.00 0.07 -0.05 -0.04 2.28 2.26 3jxiA1 PRO 138 HB3 -0.02 0.07 0.07 -0.04 2.02 2.10 3jxiA1 PRO 138 HG2 -0.02 0.03 0.03 -0.04 2.03 2.03 3jxiA1 PRO 138 HG3 -0.04 0.10 0.05 -0.04 2.03 2.10 3jxiA1 PRO 138 HD2 -0.02 -0.04 0.13 -0.04 3.68 3.71 3jxiA1 PRO 138 HD3 -0.07 0.19 0.13 -0.04 3.65 3.85 3jxiA1 ILE 139 H 0.05 0.07 -0.36 -0.55 8.25 7.46 3jxiA1 ILE 139 HA 0.02 0.09 0.44 -0.75 4.18 3.98 3jxiA1 ILE 139 HB 0.01 -0.21 0.13 -0.04 1.89 1.77 3jxiA1 ILE 139 HG12 -0.09 0.05 0.01 -0.04 1.49 1.42 3jxiA1 ILE 139 HG13 -0.04 -0.08 -0.04 -0.04 1.21 1.02 3jxiA1 ILE 139 HG23 -0.16 0.06 -0.07 -0.04 0.93 0.71 3jxiA1 ILE 139 HD13 -0.16 0.04 -0.06 -0.04 0.88 0.66 3jxiA1 LEU 140 H 0.24 0.51 -0.04 -0.55 8.37 8.53 3jxiA1 LEU 140 HA 0.20 0.02 0.35 -0.75 4.35 4.17 3jxiA1 LEU 140 HB2 0.25 0.04 0.12 -0.04 1.64 2.00 3jxiA1 LEU 140 HB3 0.42 0.10 0.17 -0.04 1.64 2.29 3jxiA1 LEU 140 HG 0.10 -0.05 -0.17 -0.04 1.64 1.49 3jxiA1 LEU 140 HD13 -0.07 -0.02 -0.01 -0.04 0.93 0.79 3jxiA1 LEU 140 HD23 0.10 0.01 -0.00 -0.04 0.89 0.95 3jxiA1 PHE 141 H 0.47 0.65 -0.09 -0.55 8.34 8.82 3jxiA1 PHE 141 HA 0.04 -0.02 0.39 -0.75 4.62 4.27 3jxiA1 PHE 141 HB2 0.04 0.12 0.11 -0.04 3.15 3.38 3jxiA1 PHE 141 HB3 0.02 -0.01 -0.05 -0.04 3.06 2.98 3jxiA1 PHE 141 HD2 0.06 -0.02 -0.04 -0.04 7.28 7.24 3jxiA1 PHE 141 HE2 0.06 0.08 -0.10 -0.04 7.38 7.37 3jxiA1 PHE 141 HZ 0.04 0.15 -0.27 -0.04 7.32 7.20 3jxiA1 ASP 142 H 0.16 0.52 -0.23 -0.55 8.40 8.30 3jxiA1 ASP 142 HA 0.07 0.04 0.54 -0.75 4.63 4.52 3jxiA1 ASP 142 HB2 0.06 0.03 0.13 -0.04 2.71 2.88 3jxiA1 ASP 142 HB3 0.05 0.14 0.18 -0.04 2.70 3.04 3jxiA1 ILE 143 H 0.08 0.49 -0.14 -0.55 8.25 8.12 3jxiA1 ILE 143 HA 0.03 0.01 0.40 -0.75 4.18 3.86 3jxiA1 ILE 143 HB 0.08 0.15 0.17 -0.04 1.89 2.25 3jxiA1 ILE 143 HG12 0.04 -0.09 0.02 -0.04 1.49 1.43 3jxiA1 ILE 143 HG13 0.06 0.19 0.08 -0.04 1.21 1.50 3jxiA1 ILE 143 HG23 0.05 -0.04 -0.18 -0.04 0.93 0.71 3jxiA1 ILE 143 HD13 0.17 -0.02 -0.16 -0.04 0.88 0.83 3jxiA1 VAL 144 H 0.00 0.58 -0.06 -0.55 8.24 8.21 3jxiA1 VAL 144 HA -0.04 -0.08 0.24 -0.75 4.13 3.50 3jxiA1 VAL 144 HB -0.11 -0.06 -0.00 -0.04 2.12 1.91 3jxiA1 VAL 144 HG13 -0.07 0.07 -0.01 -0.04 0.97 0.92 3jxiA1 VAL 144 HG23 -0.26 0.03 -0.12 -0.04 0.95 0.56 3jxiA1 SER 145 H -0.02 0.50 -0.22 -0.55 8.46 8.18 3jxiA1 SER 145 HA -0.04 0.15 0.53 -0.75 4.49 4.38 3jxiA1 SER 145 HB2 0.01 -0.03 0.08 -0.04 3.95 3.96 3jxiA1 SER 145 HB3 0.01 0.03 0.12 -0.04 3.93 4.04 3jxiA1 ARG 146 H 0.01 0.44 -0.22 -0.55 8.46 8.14 3jxiA1 ARG 146 HA 0.00 0.08 0.60 -0.75 4.34 4.27 3jxiA1 ARG 146 HB2 0.01 0.08 0.15 -0.04 1.90 2.09 3jxiA1 ARG 146 HB3 0.01 -0.09 0.05 -0.04 1.80 1.73 3jxiA1 ARG 146 HG2 0.01 -0.03 0.02 -0.04 1.67 1.63 3jxiA1 ARG 146 HG3 0.01 0.11 0.06 -0.04 1.67 1.82 3jxiA1 ARG 146 HD2 0.01 -0.05 0.00 -0.04 3.22 3.14 3jxiA1 ARG 146 HD3 0.01 -0.04 -0.01 -0.04 3.22 3.14 3jxiA1 GLY 147 H -0.01 0.18 -0.51 -0.55 8.43 7.54 3jxiA1 GLY 147 HA2 -0.02 -0.06 0.29 -0.51 4.01 3.72 3jxiA1 GLY 147 HA3 -0.00 0.09 0.52 -0.51 4.01 4.11 3jxiA1 SER 148 H 0.00 0.49 -0.05 -0.55 8.46 8.36 3jxiA1 SER 148 HA 0.01 0.21 0.67 -0.75 4.49 4.63 3jxiA1 SER 148 HB2 0.01 0.13 -0.02 -0.04 3.95 4.03 3jxiA1 SER 148 HB3 0.02 0.01 0.18 -0.04 3.93 4.10 3jxiA1 PRO 149 HA -0.00 0.04 0.28 -0.51 4.44 4.25 3jxiA1 PRO 149 HB2 0.00 0.04 -0.08 -0.04 2.28 2.20 3jxiA1 PRO 149 HB3 0.00 0.18 -0.08 -0.04 2.02 2.08 3jxiA1 PRO 149 HG2 0.01 0.01 0.06 -0.04 2.03 2.07 3jxiA1 PRO 149 HG3 0.01 0.06 0.03 -0.04 2.03 2.09 3jxiA1 PRO 149 HD2 0.01 0.16 0.28 -0.04 3.68 4.09 3jxiA1 PRO 149 HD3 0.01 0.15 0.03 -0.04 3.65 3.79 3jxiA1 ASP 150 H 0.01 0.15 -0.26 -0.55 8.40 7.75 3jxiA1 ASP 150 HA 0.02 0.07 0.41 -0.75 4.63 4.38 3jxiA1 ASP 150 HB2 0.01 0.00 -0.01 -0.04 2.71 2.68 3jxiA1 ASP 150 HB3 0.01 0.05 -0.02 -0.04 2.70 2.70 3jxiA1 GLY 151 H 0.03 0.28 -0.28 -0.55 8.43 7.91 3jxiA1 GLY 151 HA2 0.05 0.09 0.44 -0.51 4.01 4.08 3jxiA1 GLY 151 HA3 0.05 0.03 0.27 -0.51 4.01 3.86 3jxiA1 LEU 152 H 0.04 0.31 -0.47 -0.55 8.37 7.71 3jxiA1 LEU 152 HA 0.05 0.11 0.59 -0.75 4.35 4.35 3jxiA1 LEU 152 HB2 -0.02 0.30 0.10 -0.04 1.64 1.98 3jxiA1 LEU 152 HB3 -0.09 -0.12 0.06 -0.04 1.64 1.45 3jxiA1 LEU 152 HG -0.00 0.07 -0.08 -0.04 1.64 1.59 3jxiA1 LEU 152 HD13 -0.06 -0.03 -0.04 -0.04 0.93 0.77 3jxiA1 LEU 152 HD23 -0.04 0.01 -0.10 -0.04 0.89 0.71 3jxiA1 GLU 153 H 0.06 0.35 -0.35 -0.55 8.60 8.12 3jxiA1 GLU 153 HA 0.02 -0.07 0.55 -0.75 4.29 4.04 3jxiA1 GLU 153 HB2 0.04 -0.05 0.04 -0.04 2.09 2.08 3jxiA1 GLU 153 HB3 0.04 0.04 0.14 -0.04 1.99 2.17 3jxiA1 GLU 153 HG2 0.08 0.11 0.09 -0.04 2.34 2.58 3jxiA1 GLU 153 HG3 0.09 -0.04 -0.09 -0.04 2.34 2.26 3jxiA1 GLY 154 H 0.03 0.07 0.17 -0.55 8.43 8.17 3jxiA1 GLY 154 HA2 0.09 -0.05 0.35 -0.51 4.01 3.90 3jxiA1 GLY 154 HA3 0.20 0.20 0.57 -0.51 4.01 4.47 3jxiA1 LEU 155 H -0.19 0.57 -0.42 -0.55 8.37 7.79 3jxiA1 LEU 155 HA -0.86 0.10 0.39 -0.75 4.35 3.23 3jxiA1 LEU 155 HB2 -1.13 0.09 0.04 -0.04 1.64 0.61 3jxiA1 LEU 155 HB3 -0.40 0.01 0.11 -0.04 1.64 1.33 3jxiA1 LEU 155 HG -0.41 -0.03 -0.27 -0.04 1.64 0.88 3jxiA1 LEU 155 HD13 -0.80 -0.01 -0.04 -0.04 0.93 0.04 3jxiA1 LEU 155 HD23 -0.37 -0.00 -0.05 -0.04 0.89 0.42 3jxiA1 LEU 156 H -0.13 0.14 -0.05 -0.55 8.37 7.78 3jxiA1 LEU 156 HA -0.11 0.09 0.38 -0.75 4.35 3.96 3jxiA1 LEU 156 HB2 -0.08 0.02 0.11 -0.04 1.64 1.64 3jxiA1 LEU 156 HB3 -0.05 -0.08 0.12 -0.04 1.64 1.58 3jxiA1 LEU 156 HG -0.03 0.02 -0.19 -0.04 1.64 1.40 3jxiA1 LEU 156 HD13 -0.06 0.02 -0.01 -0.04 0.93 0.83 3jxiA1 LEU 156 HD23 -0.04 0.01 -0.01 -0.04 0.89 0.81 3jxiA1 SER 157 H 0.00 0.02 -0.21 -0.55 8.46 7.73 3jxiA1 SER 157 HA 0.02 0.04 0.31 -0.75 4.49 4.11 3jxiA1 SER 157 HB2 0.08 0.04 0.09 -0.04 3.95 4.11 3jxiA1 SER 157 HB3 0.07 0.05 -0.01 -0.04 3.93 4.01 3jxiA1 PHE 158 H 0.20 0.49 -0.27 -0.55 8.34 8.20 3jxiA1 PHE 158 HA 0.21 0.03 0.53 -0.75 4.62 4.63 3jxiA1 PHE 158 HB2 0.21 0.16 0.14 -0.04 3.15 3.62 3jxiA1 PHE 158 HB3 -0.01 0.04 0.17 -0.04 3.06 3.23 3jxiA1 PHE 158 HD2 0.08 0.07 -0.08 -0.04 7.28 7.31 3jxiA1 PHE 158 HE2 -0.05 0.01 -0.02 -0.04 7.38 7.27 3jxiA1 PHE 158 HZ -0.19 0.05 0.06 -0.04 7.32 7.20 3jxiA1 LEU 159 H 0.09 0.62 0.01 -0.55 8.37 8.54 3jxiA1 LEU 159 HA -0.01 -0.06 0.42 -0.75 4.35 3.94 3jxiA1 LEU 159 HB2 -0.06 0.12 0.15 -0.04 1.64 1.81 3jxiA1 LEU 159 HB3 -0.05 0.20 -0.04 -0.04 1.64 1.71 3jxiA1 LEU 159 HG -0.11 0.16 -0.01 -0.04 1.64 1.64 3jxiA1 LEU 159 HD13 -0.23 -0.05 -0.14 -0.04 0.93 0.46 3jxiA1 LEU 159 HD23 -0.18 -0.04 -0.28 -0.04 0.89 0.36 3jxiA1 LEU 160 H -0.02 0.52 -0.15 -0.55 8.37 8.18 3jxiA1 LEU 160 HA -0.03 0.07 0.48 -0.75 4.35 4.12 3jxiA1 LEU 160 HB2 -0.02 0.05 0.12 -0.04 1.64 1.75 3jxiA1 LEU 160 HB3 -0.02 -0.00 -0.00 -0.04 1.64 1.57 3jxiA1 LEU 160 HG -0.02 -0.01 0.02 -0.04 1.64 1.59 3jxiA1 LEU 160 HD13 -0.03 0.04 -0.00 -0.04 0.93 0.89 3jxiA1 LEU 160 HD23 -0.02 -0.01 -0.10 -0.04 0.89 0.71 3jxiA1 THR 161 H -0.03 0.63 0.05 -0.55 8.28 8.37 3jxiA1 THR 161 HA -0.10 0.04 0.43 -0.75 4.39 4.00 3jxiA1 THR 161 HB -0.13 -0.05 0.12 -0.04 4.32 4.22 3jxiA1 THR 161 HG23 -0.01 0.16 0.13 -0.04 1.22 1.46 3jxiA1 HIS 162 H -0.12 0.54 -0.21 -0.55 8.41 8.07 3jxiA1 HIS 162 HA -0.14 0.11 0.65 -0.75 4.63 4.50 3jxiA1 HIS 162 HB2 -0.57 0.09 0.07 -0.04 3.26 2.82 3jxiA1 HIS 162 HB3 -0.21 -0.07 0.10 -0.04 3.20 2.97 3jxiA1 HIS 162 HD2 -0.07 -0.03 0.01 -0.04 6.97 6.83 3jxiA1 HIS 162 HE1 0.07 -0.01 -0.05 -0.04 7.75 7.71 3jxiA1 LYS 163 H -0.05 0.29 -0.50 -0.55 8.42 7.60 3jxiA1 LYS 163 HA -0.01 0.06 0.36 -0.75 4.32 3.97 3jxiA1 LYS 163 HB2 -0.01 0.10 -0.07 -0.04 1.87 1.85 3jxiA1 LYS 163 HB3 -0.00 -0.10 0.20 -0.04 1.79 1.85 3jxiA1 LYS 163 HG2 -0.03 0.08 0.06 -0.04 1.46 1.53 3jxiA1 LYS 163 HG3 -0.05 0.09 -0.16 -0.04 1.46 1.30 3jxiA1 LYS 163 HD2 -0.02 -0.04 0.00 -0.04 1.69 1.60 3jxiA1 LYS 163 HD3 -0.01 -0.05 0.03 -0.04 1.68 1.61 3jxiA1 LYS 163 HE2 -0.04 0.04 0.01 -0.04 2.99 2.96 3jxiA1 LYS 163 HE3 -0.02 -0.07 0.01 -0.04 2.99 2.87 3jxiA1 LYS 164 H 0.01 0.59 0.09 -0.55 8.42 8.55 3jxiA1 LYS 164 HA 0.09 0.15 0.90 -0.75 4.32 4.71 3jxiA1 LYS 164 HB2 0.17 -0.03 -0.02 -0.04 1.87 1.94 3jxiA1 LYS 164 HB3 0.35 -0.10 0.06 -0.04 1.79 2.06 3jxiA1 LYS 164 HG2 0.12 -0.02 -0.06 -0.04 1.46 1.46 3jxiA1 LYS 164 HG3 0.08 0.23 -0.45 -0.04 1.46 1.28 3jxiA1 LYS 164 HD2 0.28 -0.02 -0.08 -0.04 1.69 1.83 3jxiA1 LYS 164 HD3 0.27 -0.09 -0.05 -0.04 1.68 1.76 3jxiA1 LYS 164 HE2 0.07 0.15 -0.02 -0.04 2.99 3.15 3jxiA1 LYS 164 HE3 0.07 -0.03 -0.01 -0.04 2.99 2.98 3jxiA1 ARG 165 H 0.16 0.16 0.19 -0.55 8.46 8.42 3jxiA1 ARG 165 HA -0.02 0.21 0.74 -0.75 4.34 4.52 3jxiA1 ARG 165 HB2 0.08 -0.05 0.01 -0.04 1.90 1.89 3jxiA1 ARG 165 HB3 0.04 -0.11 0.07 -0.04 1.80 1.75 3jxiA1 ARG 165 HG2 0.00 0.15 -0.04 -0.04 1.67 1.74 3jxiA1 ARG 165 HG3 0.03 0.01 -0.62 -0.04 1.67 1.06 3jxiA1 ARG 165 HD2 0.03 -0.02 -0.07 -0.04 3.22 3.12 3jxiA1 ARG 165 HD3 0.02 0.11 -0.08 -0.04 3.22 3.24 3jxiA1 LEU 166 H -0.11 0.20 0.11 -0.55 8.37 8.02 3jxiA1 LEU 166 HA -0.04 0.14 0.46 -0.75 4.35 4.15 3jxiA1 LEU 166 HB2 -0.49 0.00 0.08 -0.04 1.64 1.19 3jxiA1 LEU 166 HB3 -0.10 -0.03 0.10 -0.04 1.64 1.57 3jxiA1 LEU 166 HG -0.36 0.00 -0.03 -0.04 1.64 1.22 3jxiA1 LEU 166 HD13 -0.74 -0.01 -0.02 -0.04 0.93 0.13 3jxiA1 LEU 166 HD23 -0.40 0.01 -0.06 -0.04 0.89 0.40 3jxiA1 THR 167 H 0.14 0.01 -0.32 -0.55 8.28 7.57 3jxiA1 THR 167 HA 0.23 0.19 0.62 -0.75 4.39 4.67 3jxiA1 THR 167 HB 0.13 0.06 -0.02 -0.04 4.32 4.45 3jxiA1 THR 167 HG23 0.23 -0.02 -0.22 -0.04 1.22 1.17 3jxiA1 ASP 168 H 0.21 0.23 -0.32 -0.55 8.40 7.97 3jxiA1 ASP 168 HA 0.10 0.08 0.47 -0.75 4.63 4.53 3jxiA1 ASP 168 HB2 0.27 0.11 0.10 -0.04 2.71 3.14 3jxiA1 ASP 168 HB3 0.09 -0.05 0.09 -0.04 2.70 2.79 3jxiA1 GLU 169 H 0.05 0.15 0.16 -0.55 8.60 8.41 3jxiA1 GLU 169 HA 0.05 0.15 0.28 -0.75 4.29 4.01 3jxiA1 GLU 169 HB2 0.00 -0.04 0.12 -0.04 2.09 2.13 3jxiA1 GLU 169 HB3 0.01 0.05 0.04 -0.04 1.99 2.04 3jxiA1 GLU 169 HG2 0.03 -0.03 0.12 -0.04 2.34 2.42 3jxiA1 GLU 169 HG3 0.02 0.02 0.05 -0.04 2.34 2.39 3jxiA1 GLU 170 H -0.07 0.05 -0.18 -0.55 8.60 7.86 3jxiA1 GLU 170 HA -0.16 0.11 0.47 -0.75 4.29 3.96 3jxiA1 GLU 170 HB2 -0.33 -0.01 0.11 -0.04 2.09 1.81 3jxiA1 GLU 170 HB3 -0.17 -0.00 0.09 -0.04 1.99 1.86 3jxiA1 GLU 170 HG2 -0.27 -0.09 -0.11 -0.04 2.34 1.83 3jxiA1 GLU 170 HG3 -1.39 0.03 -0.37 -0.04 2.34 0.56 3jxiA1 PHE 171 H 0.05 0.44 -0.54 -0.55 8.34 7.74 3jxiA1 PHE 171 HA 0.08 0.06 0.76 -0.75 4.62 4.77 3jxiA1 PHE 171 HB2 0.11 0.14 0.00 -0.04 3.15 3.36 3jxiA1 PHE 171 HB3 0.16 -0.10 0.16 -0.04 3.06 3.24 3jxiA1 PHE 171 HD2 0.11 0.07 -0.11 -0.04 7.28 7.30 3jxiA1 PHE 171 HE2 0.13 -0.06 -0.31 -0.04 7.38 7.10 3jxiA1 PHE 171 HZ 0.32 0.11 -0.19 -0.04 7.32 7.52 3jxiA1 ARG 172 H 0.07 0.52 -0.17 -0.55 8.46 8.33 3jxiA1 ARG 172 HA 0.25 0.21 0.89 -0.75 4.34 4.93 3jxiA1 ARG 172 HB2 0.08 -0.02 -0.10 -0.04 1.90 1.83 3jxiA1 ARG 172 HB3 0.11 -0.06 -0.37 -0.04 1.80 1.45 3jxiA1 ARG 172 HG2 0.18 -0.07 -0.26 -0.04 1.67 1.48 3jxiA1 ARG 172 HG3 0.18 0.06 -0.42 -0.04 1.67 1.44 3jxiA1 ARG 172 HD2 0.12 0.18 -0.12 -0.04 3.22 3.36 3jxiA1 ARG 172 HD3 0.09 -0.11 -0.17 -0.04 3.22 2.99 3jxiA1 GLU 173 H 0.12 0.74 0.13 -0.55 8.60 9.05 3jxiA1 GLU 173 HA -0.14 0.12 0.42 -0.75 4.29 3.94 3jxiA1 GLU 173 HB2 0.11 0.14 0.11 -0.04 2.09 2.40 3jxiA1 GLU 173 HB3 0.07 -0.26 0.21 -0.04 1.99 1.97 3jxiA1 GLU 173 HG2 -0.01 -0.17 -0.03 -0.04 2.34 2.09 3jxiA1 GLU 173 HG3 -0.08 0.08 0.02 -0.04 2.34 2.32 3jxiA1 PRO 174 HA 0.01 0.11 0.29 -0.51 4.44 4.35 3jxiA1 PRO 174 HB2 -0.02 -0.00 0.04 -0.04 2.28 2.26 3jxiA1 PRO 174 HB3 -0.01 0.04 0.09 -0.04 2.02 2.09 3jxiA1 PRO 174 HG2 -0.05 0.00 0.09 -0.04 2.03 2.04 3jxiA1 PRO 174 HG3 -0.04 0.14 0.10 -0.04 2.03 2.19 3jxiA1 PRO 174 HD2 -0.06 0.01 0.21 -0.04 3.68 3.80 3jxiA1 PRO 174 HD3 -0.10 0.28 0.34 -0.04 3.65 4.12 3jxiA1 SER 175 H 0.00 0.06 -0.30 -0.55 8.46 7.67 3jxiA1 SER 175 HA 0.02 0.13 0.36 -0.75 4.49 4.24 3jxiA1 SER 175 HB2 0.02 0.03 0.01 -0.04 3.95 3.98 3jxiA1 SER 175 HB3 0.01 -0.00 0.04 -0.04 3.93 3.94 3jxiA1 THR 176 H 0.06 0.15 -0.18 -0.55 8.28 7.76 3jxiA1 THR 176 HA 0.11 0.33 1.02 -0.75 4.39 5.09 3jxiA1 THR 176 HB 0.21 0.04 0.16 -0.04 4.32 4.69 3jxiA1 THR 176 HG23 0.09 -0.00 -0.10 -0.04 1.22 1.16 3jxiA1 GLY 177 H 0.08 0.55 0.13 -0.55 8.43 8.65 3jxiA1 GLY 177 HA2 0.10 0.04 0.28 -0.51 4.01 3.92 3jxiA1 GLY 177 HA3 0.14 0.21 0.81 -0.51 4.01 4.67 3jxiA1 LYS 178 H 0.10 -0.03 -0.15 -0.55 8.42 7.79 3jxiA1 LYS 178 HA -0.03 0.07 0.28 -0.75 4.32 3.89 3jxiA1 LYS 178 HB2 0.05 -0.10 0.11 -0.04 1.87 1.88 3jxiA1 LYS 178 HB3 -0.07 0.15 -0.05 -0.04 1.79 1.77 3jxiA1 LYS 178 HG2 -1.04 -0.01 -0.09 -0.04 1.46 0.28 3jxiA1 LYS 178 HG3 -0.31 0.01 -0.10 -0.04 1.46 1.02 3jxiA1 LYS 178 HD2 -0.05 -0.02 -0.06 -0.04 1.69 1.52 3jxiA1 LYS 178 HD3 -0.18 -0.00 -0.13 -0.04 1.68 1.33 3jxiA1 LYS 178 HE2 -0.53 -0.01 -0.16 -0.04 2.99 2.24 3jxiA1 LYS 178 HE3 -0.15 0.01 -0.12 -0.04 2.99 2.68 3jxiA1 THR 179 H 0.03 0.13 0.19 -0.55 8.28 8.08 3jxiA1 THR 179 HA 0.27 0.35 0.79 -0.75 4.39 5.04 3jxiA1 THR 179 HB 0.33 0.04 0.18 -0.04 4.32 4.83 3jxiA1 THR 179 HG23 0.12 0.05 0.06 -0.04 1.22 1.41 3jxiA1 CYS 180 H 0.19 0.26 0.14 -0.55 8.50 8.54 3jxiA1 CYS 180 HA -0.67 0.09 0.39 -0.75 4.58 3.64 3jxiA1 CYS 180 HB2 -0.22 -0.01 0.01 -0.04 2.97 2.70 3jxiA1 CYS 180 HB3 -0.21 0.08 0.02 -0.04 2.97 2.83 3jxiA1 LEU 181 H -0.10 0.12 -0.32 -0.55 8.37 7.52 3jxiA1 LEU 181 HA -0.10 0.07 0.49 -0.75 4.35 4.06 3jxiA1 LEU 181 HB2 -0.45 -0.01 -0.01 -0.04 1.64 1.13 3jxiA1 LEU 181 HB3 -0.45 0.10 0.05 -0.04 1.64 1.29 3jxiA1 LEU 181 HG -0.19 -0.03 -0.19 -0.04 1.64 1.19 3jxiA1 LEU 181 HD13 -0.07 -0.01 -0.04 -0.04 0.93 0.77 3jxiA1 LEU 181 HD23 -0.33 0.03 -0.05 -0.04 0.89 0.50 3jxiA1 PRO 182 HA -0.16 0.05 0.48 -0.51 4.44 4.30 3jxiA1 PRO 182 HB2 -0.45 0.07 -0.11 -0.04 2.28 1.76 3jxiA1 PRO 182 HB3 -0.60 0.03 -0.08 -0.04 2.02 1.33 3jxiA1 PRO 182 HG2 -0.42 0.05 -0.01 -0.04 2.03 1.61 3jxiA1 PRO 182 HG3 -0.17 0.00 -0.06 -0.04 2.03 1.76 3jxiA1 PRO 182 HD2 -0.19 0.27 -0.09 -0.04 3.68 3.63 3jxiA1 PRO 182 HD3 -0.22 0.11 0.05 -0.04 3.65 3.55 3jxiA1 LYS 183 H -0.25 0.27 -0.41 -0.55 8.42 7.47 3jxiA1 LYS 183 HA -0.15 0.07 0.36 -0.75 4.32 3.85 3jxiA1 LYS 183 HB2 -0.43 0.02 -0.02 -0.04 1.87 1.41 3jxiA1 LYS 183 HB3 -0.49 0.10 0.01 -0.04 1.79 1.36 3jxiA1 LYS 183 HG2 -0.53 -0.04 -0.06 -0.04 1.46 0.79 3jxiA1 LYS 183 HG3 -0.19 0.05 -0.26 -0.04 1.46 1.02 3jxiA1 LYS 183 HD2 -0.05 0.00 -0.02 -0.04 1.69 1.59 3jxiA1 LYS 183 HD3 0.08 -0.03 -0.05 -0.04 1.68 1.63 3jxiA1 LYS 183 HE2 0.17 -0.02 -0.05 -0.04 2.99 3.06 3jxiA1 LYS 183 HE3 0.01 0.04 -0.03 -0.04 2.99 2.97 3jxiA1 ALA 184 H -0.18 0.43 -0.25 -0.55 8.40 7.85 3jxiA1 ALA 184 HA -0.11 0.22 0.39 -0.75 4.34 4.09 3jxiA1 ALA 184 HB3 -0.13 -0.02 0.06 -0.04 1.41 1.27 3jxiA1 LEU 185 H -0.15 0.38 -0.28 -0.55 8.37 7.78 3jxiA1 LEU 185 HA -0.16 0.01 0.15 -0.75 4.35 3.60 3jxiA1 LEU 185 HB2 -0.11 0.09 0.09 -0.04 1.64 1.66 3jxiA1 LEU 185 HB3 -0.07 -0.05 -0.07 -0.04 1.64 1.41 3jxiA1 LEU 185 HG -0.24 0.01 -0.04 -0.04 1.64 1.33 3jxiA1 LEU 185 HD13 -0.10 -0.01 -0.10 -0.04 0.93 0.69 3jxiA1 LEU 185 HD23 -0.29 -0.02 -0.06 -0.04 0.89 0.49 3jxiA1 LEU 186 H -0.08 0.29 -0.51 -0.55 8.37 7.52 3jxiA1 LEU 186 HA -0.01 0.08 0.68 -0.75 4.35 4.35 3jxiA1 LEU 186 HB2 -0.05 0.08 0.02 -0.04 1.64 1.64 3jxiA1 LEU 186 HB3 -0.01 -0.05 0.10 -0.04 1.64 1.64 3jxiA1 LEU 186 HG -0.05 0.05 -0.10 -0.04 1.64 1.50 3jxiA1 LEU 186 HD13 -0.04 -0.04 -0.13 -0.04 0.93 0.68 3jxiA1 LEU 186 HD23 0.03 -0.01 -0.05 -0.04 0.89 0.82 3jxiA1 ASN 187 H -0.05 0.37 -0.66 -0.55 8.53 7.65 3jxiA1 ASN 187 HA -0.01 0.07 0.76 -0.75 4.76 4.83 3jxiA1 ASN 187 HB2 -0.04 0.05 0.24 -0.04 2.88 3.08 3jxiA1 ASN 187 HB3 -0.02 0.15 0.19 -0.04 2.79 3.07 3jxiA1 ASN 187 HD21 -0.02 -0.14 -0.11 -0.04 7.03 6.73 3jxiA1 ASN 187 HD22 -0.05 0.65 -0.06 -0.04 7.74 8.24 3jxiA1 LEU 188 H 0.00 0.13 -0.07 -0.55 8.37 7.88 3jxiA1 LEU 188 HA 0.02 0.30 0.65 -0.75 4.35 4.56 3jxiA1 LEU 188 HB2 0.03 -0.03 -0.06 -0.04 1.64 1.55 3jxiA1 LEU 188 HB3 0.06 -0.21 -0.22 -0.04 1.64 1.23 3jxiA1 LEU 188 HG 0.01 0.12 -0.26 -0.04 1.64 1.48 3jxiA1 LEU 188 HD13 0.10 -0.01 -0.15 -0.04 0.93 0.83 3jxiA1 LEU 188 HD23 0.03 0.02 -0.33 -0.04 0.89 0.56 3jxiA1 SER 189 H 0.03 0.75 0.25 -0.55 8.46 8.94 3jxiA1 SER 189 HA 0.01 0.10 0.81 -0.75 4.49 4.65 3jxiA1 SER 189 HB2 0.01 0.12 -0.01 -0.04 3.95 4.02 3jxiA1 SER 189 HB3 0.01 0.04 0.20 -0.04 3.93 4.14 3jxiA1 ALA 190 H 0.01 0.20 0.10 -0.55 8.40 8.15 3jxiA1 ALA 190 HA -0.00 0.05 0.34 -0.75 4.34 3.97 3jxiA1 ALA 190 HB3 -0.01 0.05 0.12 -0.04 1.41 1.53 3jxiA1 GLY 191 H 0.02 0.08 -0.21 -0.55 8.43 7.78 3jxiA1 GLY 191 HA2 0.04 0.04 0.22 -0.51 4.01 3.80 3jxiA1 GLY 191 HA3 0.01 0.07 0.36 -0.51 4.01 3.94 3jxiA1 ARG 192 H 0.06 0.19 -0.37 -0.55 8.46 7.79 3jxiA1 ARG 192 HA 0.31 0.10 0.84 -0.75 4.34 4.83 3jxiA1 ARG 192 HB2 0.03 0.18 -0.01 -0.04 1.90 2.05 3jxiA1 ARG 192 HB3 0.08 -0.09 -0.03 -0.04 1.80 1.71 3jxiA1 ARG 192 HG2 -0.06 0.07 -0.36 -0.04 1.67 1.28 3jxiA1 ARG 192 HG3 -0.07 -0.00 -0.06 -0.04 1.67 1.50 3jxiA1 ARG 192 HD2 -0.01 -0.06 -0.02 -0.04 3.22 3.09 3jxiA1 ARG 192 HD3 -0.16 0.06 0.05 -0.04 3.22 3.13 3jxiA1 ASN 193 H 0.24 0.19 0.05 -0.55 8.53 8.46 3jxiA1 ASN 193 HA 0.02 0.18 0.56 -0.75 4.76 4.77 3jxiA1 ASN 193 HB2 -0.03 0.29 0.08 -0.04 2.88 3.18 3jxiA1 ASN 193 HB3 -0.11 -0.15 0.10 -0.04 2.79 2.59 3jxiA1 ASN 193 HD21 -0.05 0.53 0.29 -0.04 7.03 7.76 3jxiA1 ASN 193 HD22 -0.05 0.51 0.31 -0.04 7.74 8.47 3jxiA1 ASP 194 H 0.03 0.37 0.11 -0.55 8.40 8.36 3jxiA1 ASP 194 HA 0.07 0.07 0.34 -0.75 4.63 4.36 3jxiA1 ASP 194 HB2 0.02 0.13 0.13 -0.04 2.71 2.95 3jxiA1 ASP 194 HB3 0.02 -0.02 0.15 -0.04 2.70 2.82 3jxiA1 THR 195 H -0.01 0.16 -0.43 -0.55 8.28 7.45 3jxiA1 THR 195 HA -0.01 0.09 0.61 -0.75 4.39 4.33 3jxiA1 THR 195 HB -0.03 -0.02 -0.06 -0.04 4.32 4.16 3jxiA1 THR 195 HG23 -0.01 0.02 -0.40 -0.04 1.22 0.78 3jxiA1 ILE 196 H -0.02 0.58 -0.10 -0.55 8.25 8.16 3jxiA1 ILE 196 HA -0.04 -0.00 0.18 -0.75 4.18 3.56 3jxiA1 ILE 196 HB -0.10 0.14 0.18 -0.04 1.89 2.06 3jxiA1 ILE 196 HG12 -0.21 -0.05 -0.02 -0.04 1.49 1.18 3jxiA1 ILE 196 HG13 -0.16 -0.04 -0.00 -0.04 1.21 0.96 3jxiA1 ILE 196 HG23 -0.14 -0.02 -0.11 -0.04 0.93 0.62 3jxiA1 ILE 196 HD13 -0.65 -0.01 -0.11 -0.04 0.88 0.08 3jxiA1 PRO 197 HA 0.04 0.06 0.28 -0.51 4.44 4.31 3jxiA1 PRO 197 HB2 0.04 0.06 -0.03 -0.04 2.28 2.31 3jxiA1 PRO 197 HB3 0.05 0.05 0.04 -0.04 2.02 2.12 3jxiA1 PRO 197 HG2 0.09 0.07 0.03 -0.04 2.03 2.19 3jxiA1 PRO 197 HG3 0.16 0.03 0.02 -0.04 2.03 2.19 3jxiA1 PRO 197 HD2 0.05 0.29 -0.14 -0.04 3.68 3.84 3jxiA1 PRO 197 HD3 0.12 0.12 0.12 -0.04 3.65 3.97 3jxiA1 ILE 198 H 0.00 0.24 -0.43 -0.55 8.25 7.51 3jxiA1 ILE 198 HA -0.02 0.04 0.53 -0.75 4.18 3.98 3jxiA1 ILE 198 HB -0.02 -0.01 0.07 -0.04 1.89 1.89 3jxiA1 ILE 198 HG12 -0.04 0.04 0.01 -0.04 1.49 1.46 3jxiA1 ILE 198 HG13 -0.07 0.03 -0.26 -0.04 1.21 0.87 3jxiA1 ILE 198 HG23 -0.01 -0.01 0.11 -0.04 0.93 0.98 3jxiA1 ILE 198 HD13 -0.06 -0.02 -0.02 -0.04 0.88 0.74 3jxiA1 LEU 199 H -0.02 0.71 -0.07 -0.55 8.37 8.44 3jxiA1 LEU 199 HA -0.16 -0.00 0.42 -0.75 4.35 3.85 3jxiA1 LEU 199 HB2 0.09 0.11 0.07 -0.04 1.64 1.86 3jxiA1 LEU 199 HB3 -0.01 -0.09 -0.04 -0.04 1.64 1.46 3jxiA1 LEU 199 HG -0.04 0.21 0.01 -0.04 1.64 1.77 3jxiA1 LEU 199 HD13 0.01 -0.03 -0.22 -0.04 0.93 0.65 3jxiA1 LEU 199 HD23 -0.13 -0.02 -0.06 -0.04 0.89 0.64 3jxiA1 LEU 200 H 0.03 0.53 -0.17 -0.55 8.37 8.22 3jxiA1 LEU 200 HA 0.11 -0.00 0.34 -0.75 4.35 4.05 3jxiA1 LEU 200 HB2 0.04 0.11 0.09 -0.04 1.64 1.83 3jxiA1 LEU 200 HB3 0.05 0.01 -0.01 -0.04 1.64 1.65 3jxiA1 LEU 200 HG 0.09 0.12 0.01 -0.04 1.64 1.82 3jxiA1 LEU 200 HD13 0.03 -0.00 -0.12 -0.04 0.93 0.80 3jxiA1 LEU 200 HD23 0.18 -0.01 -0.08 -0.04 0.89 0.94 3jxiA1 ASP 201 H -0.02 0.46 -0.17 -0.55 8.40 8.12 3jxiA1 ASP 201 HA -0.02 0.06 0.51 -0.75 4.63 4.43 3jxiA1 ASP 201 HB2 -0.01 0.04 0.11 -0.04 2.71 2.80 3jxiA1 ASP 201 HB3 -0.03 0.09 0.15 -0.04 2.70 2.87 3jxiA1 ILE 202 H -0.10 0.57 -0.13 -0.55 8.25 8.04 3jxiA1 ILE 202 HA -0.10 0.03 0.52 -0.75 4.18 3.87 3jxiA1 ILE 202 HB -0.21 0.13 0.17 -0.04 1.89 1.94 3jxiA1 ILE 202 HG12 -0.12 -0.11 0.04 -0.04 1.49 1.26 3jxiA1 ILE 202 HG13 -0.11 0.18 0.08 -0.04 1.21 1.32 3jxiA1 ILE 202 HG23 -0.22 -0.02 -0.20 -0.04 0.93 0.45 3jxiA1 ILE 202 HD13 -0.19 -0.02 -0.08 -0.04 0.88 0.56 3jxiA1 ALA 203 H -0.24 0.65 -0.09 -0.55 8.40 8.17 3jxiA1 ALA 203 HA -0.20 -0.02 0.40 -0.75 4.34 3.76 3jxiA1 ALA 203 HB3 -0.27 0.05 -0.04 -0.04 1.41 1.11 3jxiA1 GLU 204 H -0.05 0.43 -0.40 -0.55 8.60 8.04 3jxiA1 GLU 204 HA 0.00 -0.13 0.47 -0.75 4.29 3.88 3jxiA1 GLU 204 HB2 -0.00 0.12 0.17 -0.04 2.09 2.34 3jxiA1 GLU 204 HB3 -0.02 0.13 0.15 -0.04 1.99 2.21 3jxiA1 GLU 204 HG2 0.00 -0.01 -0.04 -0.04 2.34 2.25 3jxiA1 GLU 204 HG3 0.01 -0.06 0.08 -0.04 2.34 2.33 3jxiA1 LYS 205 H -0.05 0.48 -0.12 -0.55 8.42 8.17 3jxiA1 LYS 205 HA -0.02 0.06 0.45 -0.75 4.32 4.05 3jxiA1 LYS 205 HB2 -0.05 0.05 0.18 -0.04 1.87 2.01 3jxiA1 LYS 205 HB3 -0.03 -0.04 0.11 -0.04 1.79 1.79 3jxiA1 LYS 205 HG2 -0.02 -0.02 0.05 -0.04 1.46 1.43 3jxiA1 LYS 205 HG3 -0.02 0.06 0.07 -0.04 1.46 1.52 3jxiA1 LYS 205 HD2 -0.03 -0.02 -0.05 -0.04 1.69 1.56 3jxiA1 LYS 205 HD3 -0.03 -0.04 0.01 -0.04 1.68 1.59 3jxiA1 LYS 205 HE2 -0.01 -0.03 -0.00 -0.04 2.99 2.90 3jxiA1 LYS 205 HE3 -0.01 0.01 0.01 -0.04 2.99 2.95 3jxiA1 THR 206 H -0.05 0.22 -0.59 -0.55 8.28 7.31 3jxiA1 THR 206 HA -0.03 0.20 0.81 -0.75 4.39 4.61 3jxiA1 THR 206 HB -0.04 0.02 0.18 -0.04 4.32 4.44 3jxiA1 THR 206 HG23 -0.06 -0.00 -0.05 -0.04 1.22 1.06 3jxiA1 GLY 207 H -0.01 0.35 -0.32 -0.55 8.43 7.91 3jxiA1 GLY 207 HA2 0.01 0.03 0.34 -0.51 4.01 3.88 3jxiA1 GLY 207 HA3 0.01 0.05 0.38 -0.51 4.01 3.94 3jxiA1 ASN 208 H 0.00 0.55 0.06 -0.55 8.53 8.59 3jxiA1 ASN 208 HA 0.05 0.15 0.70 -0.75 4.76 4.90 3jxiA1 ASN 208 HB2 0.00 0.28 -0.23 -0.04 2.88 2.89 3jxiA1 ASN 208 HB3 -0.03 0.04 0.04 -0.04 2.79 2.80 3jxiA1 ASN 208 HD21 0.10 -0.04 -0.03 -0.04 7.03 7.01 3jxiA1 ASN 208 HD22 0.06 0.16 0.04 -0.04 7.74 7.96 3jxiA1 MET 209 H 0.04 0.20 -0.02 -0.55 8.47 8.14 3jxiA1 MET 209 HA 0.12 0.01 -0.08 -0.75 4.52 3.82 3jxiA1 MET 209 HB2 0.04 -0.02 0.01 -0.04 2.15 2.14 3jxiA1 MET 209 HB3 0.05 0.09 0.02 -0.04 2.03 2.15 3jxiA1 MET 209 HG2 0.09 -0.02 -0.03 -0.04 2.63 2.63 3jxiA1 MET 209 HG3 0.07 0.08 0.04 -0.04 2.56 2.71 3jxiA1 MET 209 HE3 0.02 0.00 -0.11 -0.04 2.10 1.98 3jxiA1 ARG 210 H 0.06 0.12 -0.03 -0.55 8.46 8.06 3jxiA1 ARG 210 HA 0.06 0.18 0.43 -0.75 4.34 4.26 3jxiA1 ARG 210 HB2 0.05 -0.04 0.08 -0.04 1.90 1.95 3jxiA1 ARG 210 HB3 0.05 0.03 -0.12 -0.04 1.80 1.71 3jxiA1 ARG 210 HG2 0.05 0.16 0.09 -0.04 1.67 1.93 3jxiA1 ARG 210 HG3 0.05 0.01 0.05 -0.04 1.67 1.74 3jxiA1 ARG 210 HD2 0.04 -0.04 -0.01 -0.04 3.22 3.17 3jxiA1 ARG 210 HD3 0.04 0.03 0.00 -0.04 3.22 3.25 3jxiA1 GLU 211 H 0.08 0.09 -0.24 -0.55 8.60 7.99 3jxiA1 GLU 211 HA 0.06 0.10 0.38 -0.75 4.29 4.08 3jxiA1 GLU 211 HB2 0.10 0.05 0.04 -0.04 2.09 2.23 3jxiA1 GLU 211 HB3 0.09 0.02 -0.05 -0.04 1.99 2.01 3jxiA1 GLU 211 HG2 0.06 0.05 0.00 -0.04 2.34 2.41 3jxiA1 GLU 211 HG3 0.05 0.02 -0.01 -0.04 2.34 2.36 3jxiA1 PHE 212 H 0.22 0.54 -0.18 -0.55 8.34 8.36 3jxiA1 PHE 212 HA 0.04 0.02 0.40 -0.75 4.62 4.32 3jxiA1 PHE 212 HB2 0.01 -0.03 0.07 -0.04 3.15 3.15 3jxiA1 PHE 212 HB3 0.01 0.13 0.10 -0.04 3.06 3.25 3jxiA1 PHE 212 HD2 0.00 0.05 -0.14 -0.04 7.28 7.15 3jxiA1 PHE 212 HE2 -0.03 -0.03 -0.12 -0.04 7.38 7.16 3jxiA1 PHE 212 HZ -0.07 -0.05 -0.11 -0.04 7.32 7.04 3jxiA1 ILE 213 H 0.08 0.56 -0.16 -0.55 8.25 8.19 3jxiA1 ILE 213 HA -0.22 -0.05 0.31 -0.75 4.18 3.46 3jxiA1 ILE 213 HB 0.03 0.17 0.05 -0.04 1.89 2.09 3jxiA1 ILE 213 HG12 0.01 -0.13 -0.04 -0.04 1.49 1.30 3jxiA1 ILE 213 HG13 0.13 0.11 0.04 -0.04 1.21 1.45 3jxiA1 ILE 213 HG23 -0.01 -0.04 -0.22 -0.04 0.93 0.62 3jxiA1 ILE 213 HD13 0.04 0.05 -0.17 -0.04 0.88 0.76 3jxiA1 ASN 214 H 0.01 0.44 -0.36 -0.55 8.53 8.07 3jxiA1 ASN 214 HA 0.01 0.03 0.80 -0.75 4.76 4.84 3jxiA1 ASN 214 HB2 0.03 0.16 0.07 -0.04 2.88 3.11 3jxiA1 ASN 214 HB3 0.03 -0.05 0.16 -0.04 2.79 2.88 3jxiA1 ASN 214 HD21 0.03 0.30 0.10 -0.04 7.03 7.42 3jxiA1 ASN 214 HD22 0.03 0.04 0.01 -0.04 7.74 7.79 3jxiA1 SER 215 H -0.03 0.25 -0.32 -0.55 8.46 7.81 3jxiA1 SER 215 HA 0.06 0.00 0.50 -0.75 4.49 4.29 3jxiA1 SER 215 HB2 -0.03 0.05 0.20 -0.04 3.95 4.14 3jxiA1 SER 215 HB3 0.07 0.00 0.01 -0.04 3.93 3.97 3jxiA1 PRO 216 HA 0.06 0.35 0.64 -0.51 4.44 4.98 3jxiA1 PRO 216 HB2 0.00 -0.10 0.03 -0.04 2.28 2.17 3jxiA1 PRO 216 HB3 0.02 0.06 0.09 -0.04 2.02 2.15 3jxiA1 PRO 216 HG2 0.06 0.01 0.13 -0.04 2.03 2.19 3jxiA1 PRO 216 HG3 0.04 -0.00 0.11 -0.04 2.03 2.14 3jxiA1 PRO 216 HD2 0.07 0.05 0.27 -0.04 3.68 4.03 3jxiA1 PRO 216 HD3 0.05 0.20 0.29 -0.04 3.65 4.16 3jxiA1 PHE 217 H -0.23 0.58 0.22 -0.55 8.34 8.36 3jxiA1 PHE 217 HA 0.05 0.31 0.76 -0.75 4.62 4.98 3jxiA1 PHE 217 HB2 0.06 0.04 -0.01 -0.04 3.15 3.20 3jxiA1 PHE 217 HB3 0.05 -0.01 -0.46 -0.04 3.06 2.60 3jxiA1 PHE 217 HD2 0.05 0.11 -0.22 -0.04 7.28 7.18 3jxiA1 PHE 217 HE2 0.05 -0.09 -0.36 -0.04 7.38 6.94 3jxiA1 PHE 217 HZ 0.05 -0.02 -0.24 -0.04 7.32 7.06 3jxiA1 ARG 218 H 0.25 0.70 0.39 -0.55 8.46 9.25 3jxiA1 ARG 218 HA 0.01 0.18 0.99 -0.75 4.34 4.78 3jxiA1 ARG 218 HB2 0.04 0.14 0.18 -0.04 1.90 2.22 3jxiA1 ARG 218 HB3 0.02 -0.15 0.03 -0.04 1.80 1.66 3jxiA1 ARG 218 HG2 0.09 0.07 0.07 -0.04 1.67 1.85 3jxiA1 ARG 218 HG3 0.08 0.03 -0.02 -0.04 1.67 1.71 3jxiA1 ARG 218 HD2 0.03 0.01 -0.04 -0.04 3.22 3.18 3jxiA1 ARG 218 HD3 0.02 -0.07 -0.04 -0.04 3.22 3.10 3jxiA1 ASP 219 H 0.13 0.34 0.24 -0.55 8.40 8.56 3jxiA1 ASP 219 HA 0.10 0.23 0.45 -0.75 4.63 4.66 3jxiA1 ASP 219 HB2 0.10 -0.10 0.25 -0.04 2.71 2.92 3jxiA1 ASP 219 HB3 0.20 0.11 0.11 -0.04 2.70 3.08 3jxiA1 VAL 220 H -0.09 0.15 0.15 -0.55 8.24 7.90 3jxiA1 VAL 220 HA 0.05 0.19 0.50 -0.75 4.13 4.12 3jxiA1 VAL 220 HB -0.18 0.00 0.10 -0.04 2.12 1.99 3jxiA1 VAL 220 HG13 -0.82 -0.00 -0.07 -0.04 0.97 0.04 3jxiA1 VAL 220 HG23 -0.19 0.01 0.03 -0.04 0.95 0.77 3jxiA1 TYR 221 H -0.01 -0.06 -0.16 -0.55 8.29 7.51 3jxiA1 TYR 221 HA -0.04 0.22 0.67 -0.75 4.56 4.67 3jxiA1 TYR 221 HB2 -0.18 -0.02 0.02 -0.04 3.06 2.84 3jxiA1 TYR 221 HB3 -0.49 -0.04 -0.01 -0.04 2.98 2.41 3jxiA1 TYR 221 HD2 0.09 -0.02 -0.15 -0.04 7.15 7.03 3jxiA1 TYR 221 HE2 0.08 0.04 -0.03 -0.04 6.85 6.90 3jxiA1 TYR 222 H 0.13 0.01 0.01 -0.55 8.29 7.88 3jxiA1 TYR 222 HA -0.10 0.30 0.83 -0.75 4.56 4.83 3jxiA1 TYR 222 HB2 -0.06 -0.09 -0.16 -0.04 3.06 2.72 3jxiA1 TYR 222 HB3 -0.11 0.08 -0.21 -0.04 2.98 2.70 3jxiA1 TYR 222 HD2 -0.00 -0.01 -0.27 -0.04 7.15 6.83 3jxiA1 TYR 222 HE2 0.15 0.02 -0.10 -0.04 6.85 6.88 3jxiA1 ARG 223 H -0.00 0.75 0.29 -0.55 8.46 8.94 3jxiA1 ARG 223 HA -0.03 0.21 0.91 -0.75 4.34 4.67 3jxiA1 ARG 223 HB2 -0.03 0.00 0.10 -0.04 1.90 1.93 3jxiA1 ARG 223 HB3 -0.03 0.05 -0.00 -0.04 1.80 1.77 3jxiA1 ARG 223 HG2 -0.06 0.10 -0.02 -0.04 1.67 1.65 3jxiA1 ARG 223 HG3 -0.04 -0.04 -0.11 -0.04 1.67 1.44 3jxiA1 ARG 223 HD2 -0.05 0.02 -0.04 -0.04 3.22 3.11 3jxiA1 ARG 223 HD3 -0.09 0.01 -0.07 -0.04 3.22 3.03 3jxiA1 GLY 224 H -0.06 0.23 0.11 -0.55 8.43 8.16 3jxiA1 GLY 224 HA2 -0.04 0.01 0.39 -0.51 4.01 3.86 3jxiA1 GLY 224 HA3 -0.04 0.18 0.71 -0.51 4.01 4.36 3jxiA1 GLN 225 H -0.30 0.19 -0.29 -0.55 8.47 7.53 3jxiA1 GLN 225 HA -0.36 0.00 0.32 -0.75 4.36 3.57 3jxiA1 GLN 225 HB2 -1.66 -0.01 -0.15 -0.04 2.15 0.29 3jxiA1 GLN 225 HB3 -0.50 -0.04 -0.05 -0.04 2.02 1.39 3jxiA1 GLN 225 HG2 -0.33 -0.03 -0.14 -0.04 2.40 1.86 3jxiA1 GLN 225 HG3 -0.28 0.07 -0.23 -0.04 2.39 1.90 3jxiA1 GLN 225 HE21 0.21 -0.10 -0.13 -0.04 6.97 6.90 3jxiA1 GLN 225 HE22 -0.03 0.25 -0.09 -0.04 7.69 7.78 3jxiA1 THR 226 H 0.38 0.06 0.15 -0.55 8.28 8.32 3jxiA1 THR 226 HA 0.21 0.39 0.78 -0.75 4.39 5.02 3jxiA1 THR 226 HB 0.06 0.08 0.14 -0.04 4.32 4.56 3jxiA1 THR 226 HG23 0.07 0.10 -0.23 -0.04 1.22 1.12 3jxiA1 ALA 227 H 0.09 0.42 0.14 -0.55 8.40 8.50 3jxiA1 ALA 227 HA 0.08 0.04 0.34 -0.75 4.34 4.04 3jxiA1 ALA 227 HB3 -0.07 0.05 0.04 -0.04 1.41 1.39 3jxiA1 LEU 228 H -0.00 0.15 -0.30 -0.55 8.37 7.68 3jxiA1 LEU 228 HA -0.02 0.06 0.29 -0.75 4.35 3.93 3jxiA1 LEU 228 HB2 -0.05 0.03 -0.01 -0.04 1.64 1.56 3jxiA1 LEU 228 HB3 -0.16 -0.00 -0.00 -0.04 1.64 1.43 3jxiA1 LEU 228 HG -0.14 -0.01 -0.22 -0.04 1.64 1.22 3jxiA1 LEU 228 HD13 -0.01 -0.01 -0.02 -0.04 0.93 0.85 3jxiA1 LEU 228 HD23 -0.08 0.05 -0.19 -0.04 0.89 0.63 3jxiA1 HIS 229 H -0.08 0.10 -0.16 -0.55 8.41 7.73 3jxiA1 HIS 229 HA -0.06 0.05 0.45 -0.75 4.63 4.33 3jxiA1 HIS 229 HB2 -0.01 0.13 0.11 -0.04 3.26 3.46 3jxiA1 HIS 229 HB3 -0.07 0.03 -0.08 -0.04 3.20 3.04 3jxiA1 HIS 229 HD2 -0.04 -0.02 -0.15 -0.04 6.97 6.72 3jxiA1 HIS 229 HE1 -0.01 0.06 -0.48 -0.04 7.75 7.27 3jxiA1 ILE 230 H 0.16 0.36 -0.26 -0.55 8.25 7.96 3jxiA1 ILE 230 HA 0.09 0.04 0.34 -0.75 4.18 3.89 3jxiA1 ILE 230 HB 0.06 0.11 0.05 -0.04 1.89 2.07 3jxiA1 ILE 230 HG12 0.24 -0.02 -0.09 -0.04 1.49 1.58 3jxiA1 ILE 230 HG13 0.32 0.08 -0.09 -0.04 1.21 1.48 3jxiA1 ILE 230 HG23 0.03 0.01 -0.24 -0.04 0.93 0.69 3jxiA1 ILE 230 HD13 -0.02 -0.00 -0.10 -0.04 0.88 0.72 3jxiA1 ALA 231 H 0.03 0.55 -0.13 -0.55 8.40 8.31 3jxiA1 ALA 231 HA 0.05 0.04 0.30 -0.75 4.34 3.98 3jxiA1 ALA 231 HB3 0.04 0.01 -0.02 -0.04 1.41 1.41 3jxiA1 ILE 232 H 0.00 0.46 -0.36 -0.55 8.25 7.80 3jxiA1 ILE 232 HA -0.01 -0.03 0.39 -0.75 4.18 3.78 3jxiA1 ILE 232 HB -0.04 0.10 0.10 -0.04 1.89 2.01 3jxiA1 ILE 232 HG12 -0.01 -0.09 -0.07 -0.04 1.49 1.28 3jxiA1 ILE 232 HG13 -0.03 0.12 -0.02 -0.04 1.21 1.24 3jxiA1 ILE 232 HG23 -0.05 0.00 -0.21 -0.04 0.93 0.63 3jxiA1 ILE 232 HD13 -0.06 0.02 -0.10 -0.04 0.88 0.70 3jxiA1 GLU 233 H -0.02 0.59 0.00 -0.55 8.60 8.63 3jxiA1 GLU 233 HA -0.05 0.05 0.39 -0.75 4.29 3.92 3jxiA1 GLU 233 HB2 -0.07 -0.05 0.05 -0.04 2.09 1.98 3jxiA1 GLU 233 HB3 -0.02 0.19 0.15 -0.04 1.99 2.28 3jxiA1 GLU 233 HG2 0.03 -0.08 -0.06 -0.04 2.34 2.19 3jxiA1 GLU 233 HG3 0.02 0.07 -0.08 -0.04 2.34 2.31 3jxiA1 ARG 234 H 0.01 0.66 -0.20 -0.55 8.46 8.38 3jxiA1 ARG 234 HA 0.01 0.08 0.42 -0.75 4.34 4.10 3jxiA1 ARG 234 HB2 0.04 -0.05 -0.02 -0.04 1.90 1.83 3jxiA1 ARG 234 HB3 0.03 -0.05 0.08 -0.04 1.80 1.81 3jxiA1 ARG 234 HG2 0.03 0.06 0.02 -0.04 1.67 1.73 3jxiA1 ARG 234 HG3 0.03 0.06 -0.07 -0.04 1.67 1.64 3jxiA1 ARG 234 HD2 0.02 -0.02 -0.07 -0.04 3.22 3.11 3jxiA1 ARG 234 HD3 0.02 -0.01 -0.02 -0.04 3.22 3.17 3jxiA1 ARG 235 H -0.00 0.32 -0.74 -0.55 8.46 7.49 3jxiA1 ARG 235 HA -0.01 0.04 0.29 -0.75 4.34 3.91 3jxiA1 ARG 235 HB2 -0.01 0.13 0.12 -0.04 1.90 2.10 3jxiA1 ARG 235 HB3 -0.02 -0.12 0.18 -0.04 1.80 1.80 3jxiA1 ARG 235 HG2 -0.03 0.07 -0.04 -0.04 1.67 1.62 3jxiA1 ARG 235 HG3 -0.02 0.13 -0.41 -0.04 1.67 1.33 3jxiA1 ARG 235 HD2 -0.04 0.02 -0.01 -0.04 3.22 3.15 3jxiA1 ARG 235 HD3 -0.03 -0.06 -0.02 -0.04 3.22 3.08 3jxiA1 CYS 236 H 0.03 0.77 0.01 -0.55 8.50 8.75 3jxiA1 CYS 236 HA 0.01 0.00 0.70 -0.75 4.58 4.54 3jxiA1 CYS 236 HB2 0.12 0.03 0.24 -0.04 2.97 3.32 3jxiA1 CYS 236 HB3 0.16 0.00 0.13 -0.04 2.97 3.22 3jxiA1 LYS 237 H -0.02 0.39 0.05 -0.55 8.42 8.29 3jxiA1 LYS 237 HA -0.07 0.06 0.31 -0.75 4.32 3.87 3jxiA1 LYS 237 HB2 -0.01 0.05 0.05 -0.04 1.87 1.91 3jxiA1 LYS 237 HB3 -0.04 0.04 0.05 -0.04 1.79 1.80 3jxiA1 LYS 237 HG2 -0.16 0.01 -0.19 -0.04 1.46 1.08 3jxiA1 LYS 237 HG3 -0.15 -0.03 0.01 -0.04 1.46 1.24 3jxiA1 LYS 237 HD2 0.02 0.04 -0.16 -0.04 1.69 1.55 3jxiA1 LYS 237 HD3 0.03 -0.01 -0.08 -0.04 1.68 1.58 3jxiA1 LYS 237 HE2 -0.07 0.02 -0.04 -0.04 2.99 2.86 3jxiA1 LYS 237 HE3 -0.07 -0.00 -0.07 -0.04 2.99 2.80 3jxiA1 HIS 238 H -0.05 0.14 -0.22 -0.55 8.41 7.74 3jxiA1 HIS 238 HA -0.20 0.10 0.39 -0.75 4.63 4.16 3jxiA1 HIS 238 HB2 -0.22 0.05 0.08 -0.04 3.26 3.14 3jxiA1 HIS 238 HB3 -0.41 0.02 0.09 -0.04 3.20 2.86 3jxiA1 HIS 238 HD2 -0.15 0.02 0.02 -0.04 6.97 6.82 3jxiA1 HIS 238 HE1 -0.11 -0.00 -0.06 -0.04 7.75 7.53 3jxiA1 TYR 239 H -0.15 0.15 -0.16 -0.55 8.29 7.58 3jxiA1 TYR 239 HA -0.20 0.07 0.56 -0.75 4.56 4.24 3jxiA1 TYR 239 HB2 -0.02 0.09 0.09 -0.04 3.06 3.18 3jxiA1 TYR 239 HB3 -0.04 -0.00 0.00 -0.04 2.98 2.90 3jxiA1 TYR 239 HD2 -0.02 0.02 -0.01 -0.04 7.15 7.10 3jxiA1 TYR 239 HE2 0.08 0.07 -0.00 -0.04 6.85 6.95 3jxiA1 VAL 240 H -0.03 0.44 -0.18 -0.55 8.24 7.92 3jxiA1 VAL 240 HA -0.01 0.01 0.39 -0.75 4.13 3.77 3jxiA1 VAL 240 HB -0.12 0.09 0.09 -0.04 2.12 2.15 3jxiA1 VAL 240 HG13 0.03 -0.01 -0.16 -0.04 0.97 0.80 3jxiA1 VAL 240 HG23 -0.00 0.06 -0.20 -0.04 0.95 0.77 3jxiA1 GLU 241 H -0.28 0.49 -0.26 -0.55 8.60 8.00 3jxiA1 GLU 241 HA -0.36 0.03 0.34 -0.75 4.29 3.55 3jxiA1 GLU 241 HB2 -0.34 0.14 0.18 -0.04 2.09 2.02 3jxiA1 GLU 241 HB3 -0.27 -0.02 -0.03 -0.04 1.99 1.62 3jxiA1 GLU 241 HG2 -1.59 -0.04 0.01 -0.04 2.34 0.67 3jxiA1 GLU 241 HG3 -0.61 0.25 0.10 -0.04 2.34 2.04 3jxiA1 LEU 242 H -0.25 0.52 -0.04 -0.55 8.37 8.06 3jxiA1 LEU 242 HA -0.11 0.03 0.36 -0.75 4.35 3.88 3jxiA1 LEU 242 HB2 -0.29 0.14 0.16 -0.04 1.64 1.61 3jxiA1 LEU 242 HB3 -0.01 0.05 0.08 -0.04 1.64 1.73 3jxiA1 LEU 242 HG -0.05 -0.00 -0.01 -0.04 1.64 1.54 3jxiA1 LEU 242 HD13 0.15 -0.02 -0.10 -0.04 0.93 0.92 3jxiA1 LEU 242 HD23 -0.01 -0.00 -0.12 -0.04 0.89 0.72 3jxiA1 LEU 243 H -0.03 0.49 -0.42 -0.55 8.37 7.86 3jxiA1 LEU 243 HA -0.01 0.03 0.18 -0.75 4.35 3.80 3jxiA1 LEU 243 HB2 -0.00 0.12 0.09 -0.04 1.64 1.80 3jxiA1 LEU 243 HB3 -0.01 -0.09 -0.06 -0.04 1.64 1.43 3jxiA1 LEU 243 HG 0.01 0.10 -0.02 -0.04 1.64 1.69 3jxiA1 LEU 243 HD13 -0.02 -0.04 -0.24 -0.04 0.93 0.59 3jxiA1 LEU 243 HD23 -0.04 -0.01 -0.08 -0.04 0.89 0.72 3jxiA1 VAL 244 H 0.03 0.59 -0.02 -0.55 8.24 8.29 3jxiA1 VAL 244 HA 0.05 -0.00 0.57 -0.75 4.13 4.00 3jxiA1 VAL 244 HB 0.25 0.06 0.16 -0.04 2.12 2.55 3jxiA1 VAL 244 HG13 0.10 0.01 -0.08 -0.04 0.97 0.96 3jxiA1 VAL 244 HG23 0.12 0.03 0.02 -0.04 0.95 1.08 3jxiA1 GLU 245 H -0.01 0.81 -0.09 -0.55 8.60 8.76 3jxiA1 GLU 245 HA -0.43 -0.02 0.42 -0.75 4.29 3.51 3jxiA1 GLU 245 HB2 -0.09 0.15 0.10 -0.04 2.09 2.21 3jxiA1 GLU 245 HB3 -0.15 -0.05 -0.09 -0.04 1.99 1.66 3jxiA1 GLU 245 HG2 -0.06 -0.04 0.01 -0.04 2.34 2.20 3jxiA1 GLU 245 HG3 0.02 0.01 0.01 -0.04 2.34 2.34 3jxiA1 LYS 246 H -0.07 0.32 -0.41 -0.55 8.42 7.70 3jxiA1 LYS 246 HA -0.06 0.15 0.77 -0.75 4.32 4.42 3jxiA1 LYS 246 HB2 -0.01 0.04 0.07 -0.04 1.87 1.93 3jxiA1 LYS 246 HB3 0.01 -0.09 0.12 -0.04 1.79 1.79 3jxiA1 LYS 246 HG2 -0.04 0.02 -0.09 -0.04 1.46 1.32 3jxiA1 LYS 246 HG3 -0.05 0.08 -0.14 -0.04 1.46 1.30 3jxiA1 LYS 246 HD2 -0.00 -0.02 -0.07 -0.04 1.69 1.56 3jxiA1 LYS 246 HD3 0.02 -0.06 -0.05 -0.04 1.68 1.54 3jxiA1 LYS 246 HE2 0.00 -0.06 -0.06 -0.04 2.99 2.84 3jxiA1 LYS 246 HE3 -0.00 0.01 -0.06 -0.04 2.99 2.89 3jxiA1 GLY 247 H 0.01 0.35 -0.26 -0.55 8.43 7.99 3jxiA1 GLY 247 HA2 0.13 0.07 0.17 -0.51 4.01 3.88 3jxiA1 GLY 247 HA3 0.08 0.07 0.63 -0.51 4.01 4.27 3jxiA1 ALA 248 H 0.03 0.54 0.12 -0.55 8.40 8.54 3jxiA1 ALA 248 HA 0.01 -0.01 0.41 -0.75 4.34 4.00 3jxiA1 ALA 248 HB3 -0.01 -0.03 -0.23 -0.04 1.41 1.10 3jxiA1 ASP 249 H 0.00 0.13 0.12 -0.55 8.40 8.11 3jxiA1 ASP 249 HA 0.01 0.09 0.59 -0.75 4.63 4.57 3jxiA1 ASP 249 HB2 0.03 0.13 0.14 -0.04 2.71 2.96 3jxiA1 ASP 249 HB3 0.01 -0.03 0.20 -0.04 2.70 2.84 3jxiA1 VAL 250 H -0.08 0.28 0.13 -0.55 8.24 8.01 3jxiA1 VAL 250 HA -0.13 0.06 0.28 -0.75 4.13 3.59 3jxiA1 VAL 250 HB -0.25 -0.09 0.03 -0.04 2.12 1.77 3jxiA1 VAL 250 HG13 -0.05 0.11 -0.08 -0.04 0.97 0.91 3jxiA1 VAL 250 HG23 -0.36 0.02 -0.22 -0.04 0.95 0.35 3jxiA1 HIS 251 H -0.02 0.03 -0.37 -0.55 8.41 7.51 3jxiA1 HIS 251 HA 0.01 0.16 0.86 -0.75 4.63 4.91 3jxiA1 HIS 251 HB2 0.01 0.01 0.01 -0.04 3.26 3.25 3jxiA1 HIS 251 HB3 0.01 0.04 0.13 -0.04 3.20 3.33 3jxiA1 HIS 251 HD2 0.01 0.02 0.01 -0.04 6.97 6.97 3jxiA1 HIS 251 HE1 0.01 0.15 0.08 -0.04 7.75 7.94 3jxiA1 ALA 252 H -0.00 0.25 -0.28 -0.55 8.40 7.82 3jxiA1 ALA 252 HA 0.08 0.04 0.37 -0.75 4.34 4.07 3jxiA1 ALA 252 HB3 0.04 0.02 0.06 -0.04 1.41 1.49 3jxiA1 GLN 253 H 0.08 0.15 0.17 -0.55 8.47 8.33 3jxiA1 GLN 253 HA 0.13 0.22 0.69 -0.75 4.36 4.65 3jxiA1 GLN 253 HB2 0.03 0.01 0.14 -0.04 2.15 2.29 3jxiA1 GLN 253 HB3 0.02 -0.09 -0.09 -0.04 2.02 1.82 3jxiA1 GLN 253 HG2 0.06 -0.08 -0.14 -0.04 2.40 2.20 3jxiA1 GLN 253 HG3 0.07 0.25 -0.21 -0.04 2.39 2.46 3jxiA1 GLN 253 HE21 0.01 0.05 -0.06 -0.04 6.97 6.93 3jxiA1 GLN 253 HE22 0.02 -0.16 0.02 -0.04 7.69 7.53 3jxiA1 ALA 254 H -0.01 0.70 0.18 -0.55 8.40 8.72 3jxiA1 ALA 254 HA -0.18 0.23 0.68 -0.75 4.34 4.31 3jxiA1 ALA 254 HB3 -0.60 -0.04 0.01 -0.04 1.41 0.74 3jxiA1 ARG 255 H -0.05 0.76 0.24 -0.55 8.46 8.85 3jxiA1 ARG 255 HA -0.05 -0.02 0.60 -0.75 4.34 4.11 3jxiA1 ARG 255 HB2 -0.04 0.04 0.08 -0.04 1.90 1.94 3jxiA1 ARG 255 HB3 -0.05 0.07 -0.02 -0.04 1.80 1.75 3jxiA1 ARG 255 HG2 -0.01 -0.08 -0.03 -0.04 1.67 1.51 3jxiA1 ARG 255 HG3 -0.02 -0.05 -0.24 -0.04 1.67 1.32 3jxiA1 ARG 255 HD2 -0.02 0.06 -0.02 -0.04 3.22 3.19 3jxiA1 ARG 255 HD3 -0.02 0.01 -0.02 -0.04 3.22 3.15 3jxiA1 GLY 256 H -0.21 0.04 0.19 -0.55 8.43 7.89 3jxiA1 GLY 256 HA2 -0.69 0.26 0.52 -0.51 4.01 3.59 3jxiA1 GLY 256 HA3 -1.61 -0.04 0.34 -0.51 4.01 2.19 3jxiA1 ARG 257 H -0.32 0.56 0.18 -0.55 8.46 8.32 3jxiA1 ARG 257 HA -0.23 0.13 0.81 -0.75 4.34 4.31 3jxiA1 ARG 257 HB2 -0.09 0.12 -0.16 -0.04 1.90 1.73 3jxiA1 ARG 257 HB3 -0.34 0.03 -0.04 -0.04 1.80 1.41 3jxiA1 ARG 257 HG2 -0.16 0.02 -0.16 -0.04 1.67 1.33 3jxiA1 ARG 257 HG3 -0.10 -0.10 -0.36 -0.04 1.67 1.06 3jxiA1 ARG 257 HD2 -0.03 -0.02 -0.29 -0.04 3.22 2.84 3jxiA1 ARG 257 HD3 -0.01 0.07 -0.31 -0.04 3.22 2.93 3jxiA1 PHE 258 H -0.62 0.28 0.16 -0.55 8.34 7.61 3jxiA1 PHE 258 HA -0.03 0.12 0.57 -0.75 4.62 4.53 3jxiA1 PHE 258 HB2 0.03 -0.22 0.16 -0.04 3.15 3.08 3jxiA1 PHE 258 HB3 0.11 0.02 -0.03 -0.04 3.06 3.11 3jxiA1 PHE 258 HD2 -0.04 0.12 -0.27 -0.04 7.28 7.04 3jxiA1 PHE 258 HE2 -0.05 0.11 -0.07 -0.04 7.38 7.33 3jxiA1 PHE 258 HZ -0.05 0.03 -0.01 -0.04 7.32 7.26 3jxiA1 PHE 259 H 0.30 -0.02 0.17 -0.55 8.34 8.24 3jxiA1 PHE 259 HA -0.03 0.27 0.89 -0.75 4.62 4.99 3jxiA1 PHE 259 HB2 0.04 -0.03 0.02 -0.04 3.15 3.13 3jxiA1 PHE 259 HB3 0.01 0.03 0.08 -0.04 3.06 3.14 3jxiA1 PHE 259 HD2 -0.01 -0.02 -0.05 -0.04 7.28 7.15 3jxiA1 PHE 259 HE2 -0.07 0.14 -0.04 -0.04 7.38 7.38 3jxiA1 PHE 259 HZ -0.08 0.01 -0.05 -0.04 7.32 7.17 3jxiA1 GLN 260 H 0.27 -0.15 0.08 -0.55 8.47 8.13 3jxiA1 GLN 260 HA 0.13 0.23 0.80 -0.75 4.36 4.76 3jxiA1 GLN 260 HB2 0.11 0.07 0.11 -0.04 2.15 2.41 3jxiA1 GLN 260 HB3 0.08 0.04 0.12 -0.04 2.02 2.21 3jxiA1 GLN 260 HG2 0.14 -0.15 0.03 -0.04 2.40 2.38 3jxiA1 GLN 260 HG3 0.07 0.05 0.06 -0.04 2.39 2.53 3jxiA1 GLN 260 HE21 0.06 0.01 0.04 -0.04 6.97 7.03 3jxiA1 GLN 260 HE22 0.06 0.01 0.09 -0.04 7.69 7.81 3jxiA1 PRO 261 HA 0.09 0.07 0.36 -0.51 4.44 4.45 3jxiA1 PRO 261 HB2 0.04 -0.03 0.05 -0.04 2.28 2.30 3jxiA1 PRO 261 HB3 0.04 0.04 0.06 -0.04 2.02 2.12 3jxiA1 PRO 261 HG2 0.04 0.03 0.09 -0.04 2.03 2.15 3jxiA1 PRO 261 HG3 0.04 0.06 0.09 -0.04 2.03 2.19 3jxiA1 PRO 261 HD2 0.06 0.07 0.22 -0.04 3.68 4.00 3jxiA1 PRO 261 HD3 0.07 0.19 0.20 -0.04 3.65 4.07 3jxiA1 LYS 262 H 0.04 0.11 -0.25 -0.55 8.42 7.77 3jxiA1 LYS 262 HA -0.07 0.14 0.72 -0.75 4.32 4.36 3jxiA1 LYS 262 HB2 -0.03 -0.03 0.00 -0.04 1.87 1.77 3jxiA1 LYS 262 HB3 -0.09 0.05 -0.04 -0.04 1.79 1.66 3jxiA1 LYS 262 HG2 -0.03 0.00 -0.05 -0.04 1.46 1.34 3jxiA1 LYS 262 HG3 -0.04 0.02 -0.00 -0.04 1.46 1.40 3jxiA1 LYS 262 HD2 0.02 0.32 -0.56 -0.04 1.69 1.43 3jxiA1 LYS 262 HD3 0.01 -0.14 -0.37 -0.04 1.68 1.14 3jxiA1 LYS 262 HE2 0.00 -0.02 -0.07 -0.04 2.99 2.86 3jxiA1 LYS 262 HE3 -0.01 0.01 -0.06 -0.04 2.99 2.90 3jxiA1 ASP 263 H -0.61 0.15 0.05 -0.55 8.40 7.43 3jxiA1 ASP 263 HA -0.43 -0.08 0.32 -0.75 4.63 3.68 3jxiA1 ASP 263 HB2 -1.34 0.06 0.11 -0.04 2.71 1.50 3jxiA1 ASP 263 HB3 -0.42 0.04 0.14 -0.04 2.70 2.42 3jxiA1 GLU 264 H 0.08 -0.03 0.26 -0.55 8.60 8.35 3jxiA1 GLU 264 HA -0.03 0.21 0.50 -0.75 4.29 4.22 3jxiA1 GLU 264 HB2 0.04 0.07 0.17 -0.04 2.09 2.32 3jxiA1 GLU 264 HB3 0.07 0.04 0.18 -0.04 1.99 2.23 3jxiA1 GLU 264 HG2 0.11 -0.04 -0.16 -0.04 2.34 2.21 3jxiA1 GLU 264 HG3 0.12 0.07 0.03 -0.04 2.34 2.51 3jxiA1 GLY 265 H -0.04 -0.03 -0.22 -0.55 8.43 7.59 3jxiA1 GLY 265 HA2 -0.44 -0.02 0.27 -0.51 4.01 3.31 3jxiA1 GLY 265 HA3 -0.18 0.16 0.36 -0.51 4.01 3.83 3jxiA1 GLY 266 H 0.10 -0.02 0.00 -0.55 8.43 7.96 3jxiA1 GLY 266 HA2 0.08 0.13 0.29 -0.51 4.01 4.00 3jxiA1 GLY 266 HA3 0.22 -0.03 0.27 -0.51 4.01 3.96 3jxiA1 TYR 267 H -0.07 -0.03 -0.23 -0.55 8.29 7.41 3jxiA1 TYR 267 HA -0.13 0.09 0.70 -0.75 4.56 4.48 3jxiA1 TYR 267 HB2 -0.50 0.03 -0.08 -0.04 3.06 2.47 3jxiA1 TYR 267 HB3 -0.18 0.09 0.12 -0.04 2.98 2.96 3jxiA1 TYR 267 HD2 0.11 0.08 -0.16 -0.04 7.15 7.14 3jxiA1 TYR 267 HE2 0.10 -0.06 -0.07 -0.04 6.85 6.77 3jxiA1 PHE 268 H 0.27 0.11 0.07 -0.55 8.34 8.23 3jxiA1 PHE 268 HA 0.09 0.15 0.66 -0.75 4.62 4.77 3jxiA1 PHE 268 HB2 0.10 0.04 0.07 -0.04 3.15 3.33 3jxiA1 PHE 268 HB3 0.32 -0.06 0.12 -0.04 3.06 3.39 3jxiA1 PHE 268 HD2 0.21 -0.02 -0.06 -0.04 7.28 7.36 3jxiA1 PHE 268 HE2 0.11 0.01 -0.10 -0.04 7.38 7.37 3jxiA1 PHE 268 HZ 0.14 0.09 -0.08 -0.04 7.32 7.43 3jxiA1 TYR 269 H -0.04 0.30 0.10 -0.55 8.29 8.10 3jxiA1 TYR 269 HA -0.08 -0.01 0.65 -0.75 4.56 4.36 3jxiA1 TYR 269 HB2 -0.13 0.05 0.03 -0.04 3.06 2.97 3jxiA1 TYR 269 HB3 -0.17 0.12 0.12 -0.04 2.98 3.01 3jxiA1 TYR 269 HD2 0.02 0.10 -0.03 -0.04 7.15 7.20 3jxiA1 TYR 269 HE2 -0.04 0.02 -0.06 -0.04 6.85 6.73 3jxiA1 PHE 270 H -1.11 0.08 0.13 -0.55 8.34 6.89 3jxiA1 PHE 270 HA -0.49 0.31 0.78 -0.75 4.62 4.45 3jxiA1 PHE 270 HB2 -0.12 0.03 -0.03 -0.04 3.15 2.99 3jxiA1 PHE 270 HB3 -0.46 0.11 -0.24 -0.04 3.06 2.43 3jxiA1 PHE 270 HD2 -0.03 0.05 -0.29 -0.04 7.28 6.97 3jxiA1 PHE 270 HE2 -0.29 0.05 -0.27 -0.04 7.38 6.83 3jxiA1 PHE 270 HZ -0.50 -0.01 -0.08 -0.04 7.32 6.69 3jxiA1 GLY 271 H -1.88 0.08 -0.03 -0.55 8.43 6.06 3jxiA1 GLY 271 HA2 -0.54 0.01 0.25 -0.51 4.01 3.22 3jxiA1 GLY 271 HA3 -0.24 0.15 0.45 -0.51 4.01 3.86 3jxiA1 GLU 272 H -0.83 0.04 -0.11 -0.55 8.60 7.16 3jxiA1 GLU 272 HA -0.38 0.17 0.38 -0.75 4.29 3.72 3jxiA1 GLU 272 HB2 0.00 0.11 -0.03 -0.04 2.09 2.13 3jxiA1 GLU 272 HB3 -0.01 -0.07 -0.06 -0.04 1.99 1.81 3jxiA1 GLU 272 HG2 -0.07 0.32 0.02 -0.04 2.34 2.57 3jxiA1 GLU 272 HG3 0.05 -0.17 -0.19 -0.04 2.34 2.00 3jxiA1 LEU 273 H 0.10 0.39 -0.40 -0.55 8.37 7.92 3jxiA1 LEU 273 HA 0.19 0.43 0.33 -0.75 4.35 4.55 3jxiA1 LEU 273 HB2 0.10 -0.13 0.02 -0.04 1.64 1.59 3jxiA1 LEU 273 HB3 0.13 0.00 0.03 -0.04 1.64 1.76 3jxiA1 LEU 273 HG 0.08 -0.06 -0.05 -0.04 1.64 1.57 3jxiA1 LEU 273 HD13 0.07 0.00 -0.25 -0.04 0.93 0.71 3jxiA1 LEU 273 HD23 0.14 0.04 -0.13 -0.04 0.89 0.90 3jxiA1 PRO 274 HA -0.04 0.05 0.42 -0.51 4.44 4.36 3jxiA1 PRO 274 HB2 -0.08 0.13 0.15 -0.04 2.28 2.43 3jxiA1 PRO 274 HB3 -0.13 -0.01 -0.01 -0.04 2.02 1.83 3jxiA1 PRO 274 HG2 -0.19 0.04 -0.07 -0.04 2.03 1.77 3jxiA1 PRO 274 HG3 -0.53 -0.06 -0.02 -0.04 2.03 1.38 3jxiA1 PRO 274 HD2 0.01 0.16 0.13 -0.04 3.68 3.94 3jxiA1 PRO 274 HD3 0.04 0.64 0.14 -0.04 3.65 4.44 3jxiA1 LEU 275 H 0.02 0.24 -0.08 -0.55 8.37 8.00 3jxiA1 LEU 275 HA 0.01 0.08 0.44 -0.75 4.35 4.13 3jxiA1 LEU 275 HB2 0.02 0.06 -0.00 -0.04 1.64 1.68 3jxiA1 LEU 275 HB3 0.05 -0.02 -0.03 -0.04 1.64 1.60 3jxiA1 LEU 275 HG 0.03 -0.04 -0.24 -0.04 1.64 1.34 3jxiA1 LEU 275 HD13 0.01 -0.00 -0.00 -0.04 0.93 0.90 3jxiA1 LEU 275 HD23 0.05 0.03 -0.24 -0.04 0.89 0.69 3jxiA1 SER 276 H 0.08 0.10 -0.27 -0.55 8.46 7.82 3jxiA1 SER 276 HA 0.06 -0.01 0.48 -0.75 4.49 4.27 3jxiA1 SER 276 HB2 0.12 0.02 -0.00 -0.04 3.95 4.04 3jxiA1 SER 276 HB3 0.05 0.16 0.09 -0.04 3.93 4.19 3jxiA1 LEU 277 H 0.11 0.49 -0.28 -0.55 8.37 8.15 3jxiA1 LEU 277 HA -0.09 0.05 0.41 -0.75 4.35 3.96 3jxiA1 LEU 277 HB2 -0.37 0.02 -0.06 -0.04 1.64 1.19 3jxiA1 LEU 277 HB3 -0.10 0.15 0.04 -0.04 1.64 1.68 3jxiA1 LEU 277 HG -0.21 0.01 -0.32 -0.04 1.64 1.08 3jxiA1 LEU 277 HD13 -0.98 -0.01 -0.07 -0.04 0.93 -0.18 3jxiA1 LEU 277 HD23 -0.21 -0.01 -0.05 -0.04 0.89 0.58 3jxiA1 ALA 278 H -0.01 0.39 -0.24 -0.55 8.40 8.00 3jxiA1 ALA 278 HA -0.03 0.07 0.34 -0.75 4.34 3.97 3jxiA1 ALA 278 HB3 -0.00 0.02 0.01 -0.04 1.41 1.39 3jxiA1 ALA 279 H 0.03 0.55 -0.15 -0.55 8.40 8.28 3jxiA1 ALA 279 HA 0.05 -0.04 0.42 -0.75 4.34 4.02 3jxiA1 ALA 279 HB3 0.06 0.01 0.03 -0.04 1.41 1.47 3jxiA1 CYS 280 H 0.11 0.65 -0.10 -0.55 8.50 8.61 3jxiA1 CYS 280 HA 0.32 0.02 0.37 -0.75 4.58 4.54 3jxiA1 CYS 280 HB2 0.18 0.06 0.05 -0.04 2.97 3.22 3jxiA1 CYS 280 HB3 0.29 -0.02 0.05 -0.04 2.97 3.25 3jxiA1 THR 281 H 0.06 0.34 -0.50 -0.55 8.28 7.63 3jxiA1 THR 281 HA -0.01 0.14 0.79 -0.75 4.39 4.56 3jxiA1 THR 281 HB -0.05 -0.02 0.12 -0.04 4.32 4.33 3jxiA1 THR 281 HG23 0.02 -0.01 -0.10 -0.04 1.22 1.09 3jxiA1 ASN 282 H -0.03 0.35 -0.44 -0.55 8.53 7.85 3jxiA1 ASN 282 HA -0.15 0.01 0.32 -0.75 4.76 4.18 3jxiA1 ASN 282 HB2 -1.22 -0.00 -0.17 -0.04 2.88 1.45 3jxiA1 ASN 282 HB3 -0.42 0.13 -0.02 -0.04 2.79 2.44 3jxiA1 ASN 282 HD21 -0.19 -0.05 0.04 -0.04 7.03 6.79 3jxiA1 ASN 282 HD22 -0.40 0.01 0.02 -0.04 7.74 7.33 3jxiA1 GLN 283 H -0.06 0.56 -0.05 -0.55 8.47 8.38 3jxiA1 GLN 283 HA -0.11 0.23 0.96 -0.75 4.36 4.69 3jxiA1 GLN 283 HB2 -0.04 0.00 0.16 -0.04 2.15 2.24 3jxiA1 GLN 283 HB3 -0.03 -0.22 0.14 -0.04 2.02 1.87 3jxiA1 GLN 283 HG2 -0.07 0.08 -0.08 -0.04 2.40 2.29 3jxiA1 GLN 283 HG3 -0.07 0.19 -0.43 -0.04 2.39 2.04 3jxiA1 GLN 283 HE21 -0.04 0.46 -0.02 -0.04 6.97 7.33 3jxiA1 GLN 283 HE22 -0.05 -0.01 -0.10 -0.04 7.69 7.49 3jxiA1 PRO 284 HA -0.15 0.05 0.30 -0.51 4.44 4.14 3jxiA1 PRO 284 HB2 -0.07 0.05 -0.05 -0.04 2.28 2.16 3jxiA1 PRO 284 HB3 -0.09 0.06 0.05 -0.04 2.02 2.00 3jxiA1 PRO 284 HG2 -0.29 0.02 0.05 -0.04 2.03 1.77 3jxiA1 PRO 284 HG3 -0.10 0.09 0.01 -0.04 2.03 1.98 3jxiA1 PRO 284 HD2 -0.17 0.34 0.01 -0.04 3.68 3.82 3jxiA1 PRO 284 HD3 -0.11 0.10 -0.32 -0.04 3.65 3.27 3jxiA1 HIS 285 H -0.16 0.19 -0.24 -0.55 8.41 7.65 3jxiA1 HIS 285 HA 0.19 0.13 0.53 -0.75 4.63 4.73 3jxiA1 HIS 285 HB2 0.03 0.00 0.04 -0.04 3.26 3.29 3jxiA1 HIS 285 HB3 0.06 0.02 0.01 -0.04 3.20 3.25 3jxiA1 HIS 285 HD2 0.01 0.03 0.02 -0.04 6.97 6.98 3jxiA1 HIS 285 HE1 0.05 0.03 -0.03 -0.04 7.75 7.77 3jxiA1 ILE 286 H 0.07 0.23 -0.18 -0.55 8.25 7.82 3jxiA1 ILE 286 HA 0.14 0.05 0.51 -0.75 4.18 4.12 3jxiA1 ILE 286 HB 0.02 0.16 0.10 -0.04 1.89 2.13 3jxiA1 ILE 286 HG12 0.02 -0.04 -0.04 -0.04 1.49 1.39 3jxiA1 ILE 286 HG13 0.04 -0.04 -0.01 -0.04 1.21 1.16 3jxiA1 ILE 286 HG23 0.04 -0.00 -0.10 -0.04 0.93 0.83 3jxiA1 ILE 286 HD13 -0.00 0.01 -0.10 -0.04 0.88 0.75 3jxiA1 VAL 287 H -0.01 0.47 -0.15 -0.55 8.24 8.00 3jxiA1 VAL 287 HA -0.00 0.01 0.40 -0.75 4.13 3.78 3jxiA1 VAL 287 HB -0.16 0.05 0.09 -0.04 2.12 2.06 3jxiA1 VAL 287 HG13 -0.12 0.00 -0.15 -0.04 0.97 0.66 3jxiA1 VAL 287 HG23 -0.02 0.03 -0.17 -0.04 0.95 0.74 3jxiA1 HIS 288 H -0.06 0.58 -0.17 -0.55 8.41 8.22 3jxiA1 HIS 288 HA 0.04 0.04 0.40 -0.75 4.63 4.36 3jxiA1 HIS 288 HB2 0.12 0.05 0.19 -0.04 3.26 3.59 3jxiA1 HIS 288 HB3 0.07 -0.01 -0.02 -0.04 3.20 3.19 3jxiA1 HIS 288 HD2 0.18 -0.10 -0.15 -0.04 6.97 6.87 3jxiA1 HIS 288 HE1 0.04 0.00 -0.02 -0.04 7.75 7.72 3jxiA1 TYR 289 H 0.26 0.57 -0.13 -0.55 8.29 8.44 3jxiA1 TYR 289 HA 0.05 0.02 0.35 -0.75 4.56 4.23 3jxiA1 TYR 289 HB2 0.04 0.01 0.10 -0.04 3.06 3.17 3jxiA1 TYR 289 HB3 0.03 0.01 0.15 -0.04 2.98 3.13 3jxiA1 TYR 289 HD2 0.00 0.02 -0.10 -0.04 7.15 7.03 3jxiA1 TYR 289 HE2 -0.01 0.02 -0.05 -0.04 6.85 6.76 3jxiA1 LEU 290 H 0.11 0.67 -0.19 -0.55 8.37 8.42 3jxiA1 LEU 290 HA -0.11 0.02 0.32 -0.75 4.35 3.83 3jxiA1 LEU 290 HB2 0.02 0.12 0.15 -0.04 1.64 1.89 3jxiA1 LEU 290 HB3 -0.02 -0.12 0.00 -0.04 1.64 1.47 3jxiA1 LEU 290 HG 0.14 0.09 0.02 -0.04 1.64 1.85 3jxiA1 LEU 290 HD13 0.01 -0.05 -0.22 -0.04 0.93 0.63 3jxiA1 LEU 290 HD23 0.05 -0.01 -0.02 -0.04 0.89 0.86 3jxiA1 THR 291 H -0.00 0.45 -0.14 -0.55 8.28 8.04 3jxiA1 THR 291 HA -0.01 0.16 0.71 -0.75 4.39 4.50 3jxiA1 THR 291 HB 0.04 -0.05 0.10 -0.04 4.32 4.37 3jxiA1 THR 291 HG23 0.03 0.00 0.01 -0.04 1.22 1.23 3jxiA1 GLU 292 H -0.08 0.31 -0.22 -0.55 8.60 8.06 3jxiA1 GLU 292 HA -0.04 0.18 0.69 -0.75 4.29 4.35 3jxiA1 GLU 292 HB2 -0.00 0.08 0.02 -0.04 2.09 2.14 3jxiA1 GLU 292 HB3 -0.02 -0.08 0.07 -0.04 1.99 1.91 3jxiA1 GLU 292 HG2 0.01 -0.01 -0.05 -0.04 2.34 2.24 3jxiA1 GLU 292 HG3 0.06 -0.05 -0.07 -0.04 2.34 2.25 3jxiA1 ASN 293 H -0.28 0.30 -0.05 -0.55 8.53 7.96 3jxiA1 ASN 293 HA -0.15 0.02 0.30 -0.75 4.76 4.17 3jxiA1 ASN 293 HB2 -0.37 -0.13 0.11 -0.04 2.88 2.45 3jxiA1 ASN 293 HB3 -1.29 0.24 0.16 -0.04 2.79 1.85 3jxiA1 ASN 293 HD21 -0.20 0.57 0.11 -0.04 7.03 7.47 3jxiA1 ASN 293 HD22 -0.50 0.25 0.13 -0.04 7.74 7.59 3jxiA1 GLY 294 H -0.02 0.08 0.13 -0.55 8.43 8.08 3jxiA1 GLY 294 HA2 -0.02 0.18 0.36 -0.51 4.01 4.02 3jxiA1 GLY 294 HA3 0.02 -0.01 0.33 -0.51 4.01 3.84 3jxiA1 HIS 295 H 0.04 -0.04 -0.40 -0.55 8.41 7.47 3jxiA1 HIS 295 HA -0.01 0.25 0.96 -0.75 4.63 5.08 3jxiA1 HIS 295 HB2 0.02 -0.07 -0.06 -0.04 3.26 3.12 3jxiA1 HIS 295 HB3 0.00 -0.03 -0.03 -0.04 3.20 3.10 3jxiA1 HIS 295 HD2 0.01 0.09 -0.13 -0.04 6.97 6.90 3jxiA1 HIS 295 HE1 0.01 -0.05 0.01 -0.04 7.75 7.68 3jxiA1 LYS 296 H 0.01 0.11 -0.10 -0.55 8.42 7.89 3jxiA1 LYS 296 HA -0.06 0.10 0.62 -0.75 4.32 4.23 3jxiA1 LYS 296 HB2 0.07 0.02 -0.35 -0.04 1.87 1.58 3jxiA1 LYS 296 HB3 0.03 -0.05 0.01 -0.04 1.79 1.73 3jxiA1 LYS 296 HG2 -0.06 0.07 0.09 -0.04 1.46 1.52 3jxiA1 LYS 296 HG3 -0.00 0.00 -0.04 -0.04 1.46 1.38 3jxiA1 LYS 296 HD2 -0.02 -0.12 -0.05 -0.04 1.69 1.46 3jxiA1 LYS 296 HD3 -0.04 0.06 -0.28 -0.04 1.68 1.38 3jxiA1 LYS 296 HE2 0.02 0.04 0.02 -0.04 2.99 3.03 3jxiA1 LYS 296 HE3 0.01 0.01 0.01 -0.04 2.99 2.97 3jxiA1 GLN 297 H -0.02 0.15 0.06 -0.55 8.47 8.11 3jxiA1 GLN 297 HA -0.08 0.36 0.94 -0.75 4.36 4.83 3jxiA1 GLN 297 HB2 0.01 -0.10 0.04 -0.04 2.15 2.06 3jxiA1 GLN 297 HB3 -0.01 0.16 0.05 -0.04 2.02 2.18 3jxiA1 GLN 297 HG2 -0.09 -0.05 -0.36 -0.04 2.40 1.85 3jxiA1 GLN 297 HG3 -0.05 -0.17 -0.25 -0.04 2.39 1.88 3jxiA1 GLN 297 HE21 -0.05 -0.10 -0.09 -0.04 6.97 6.69 3jxiA1 GLN 297 HE22 -0.06 0.36 -0.43 -0.04 7.69 7.52 3jxiA1 ALA 298 H -0.08 0.56 0.22 -0.55 8.40 8.56 3jxiA1 ALA 298 HA -0.28 -0.00 0.67 -0.75 4.34 3.97 3jxiA1 ALA 298 HB3 -0.07 -0.02 -0.01 -0.04 1.41 1.26 3jxiA1 ASP 299 H 0.49 0.13 0.11 -0.55 8.40 8.59 3jxiA1 ASP 299 HA 0.18 0.14 0.61 -0.75 4.63 4.81 3jxiA1 ASP 299 HB2 0.16 0.15 0.08 -0.04 2.71 3.05 3jxiA1 ASP 299 HB3 0.09 -0.04 0.17 -0.04 2.70 2.88 3jxiA1 LEU 300 H 0.18 0.31 0.17 -0.55 8.37 8.49 3jxiA1 LEU 300 HA 0.06 0.03 0.43 -0.75 4.35 4.12 3jxiA1 LEU 300 HB2 0.22 0.03 0.10 -0.04 1.64 1.95 3jxiA1 LEU 300 HB3 0.08 -0.01 -0.01 -0.04 1.64 1.66 3jxiA1 LEU 300 HG 0.11 0.08 0.06 -0.04 1.64 1.85 3jxiA1 LEU 300 HD13 0.12 0.03 -0.09 -0.04 0.93 0.95 3jxiA1 LEU 300 HD23 0.03 -0.02 0.01 -0.04 0.89 0.88 3jxiA1 ARG 301 H -0.08 0.08 -0.29 -0.55 8.46 7.61 3jxiA1 ARG 301 HA -0.06 0.10 0.56 -0.75 4.34 4.19 3jxiA1 ARG 301 HB2 -0.25 0.01 -0.03 -0.04 1.90 1.58 3jxiA1 ARG 301 HB3 -0.15 0.03 0.06 -0.04 1.80 1.69 3jxiA1 ARG 301 HG2 -0.17 0.01 -0.06 -0.04 1.67 1.41 3jxiA1 ARG 301 HG3 -0.31 -0.09 -0.05 -0.04 1.67 1.18 3jxiA1 ARG 301 HD2 -0.35 0.02 -0.04 -0.04 3.22 2.80 3jxiA1 ARG 301 HD3 -0.74 0.06 -0.03 -0.04 3.22 2.47 3jxiA1 ARG 302 H -0.01 0.30 -0.37 -0.55 8.46 7.82 3jxiA1 ARG 302 HA -0.09 0.02 0.32 -0.75 4.34 3.83 3jxiA1 ARG 302 HB2 -0.01 0.04 0.15 -0.04 1.90 2.04 3jxiA1 ARG 302 HB3 0.05 -0.06 0.02 -0.04 1.80 1.77 3jxiA1 ARG 302 HG2 0.01 -0.06 -0.02 -0.04 1.67 1.56 3jxiA1 ARG 302 HG3 -0.06 0.13 -0.10 -0.04 1.67 1.60 3jxiA1 ARG 302 HD2 -0.25 0.00 0.05 -0.04 3.22 2.98 3jxiA1 ARG 302 HD3 -0.79 -0.06 0.04 -0.04 3.22 2.36 3jxiA1 GLN 303 H -0.05 0.19 0.18 -0.55 8.47 8.25 3jxiA1 GLN 303 HA 0.01 0.28 0.55 -0.75 4.36 4.46 3jxiA1 GLN 303 HB2 -0.03 -0.01 0.04 -0.04 2.15 2.10 3jxiA1 GLN 303 HB3 -0.02 -0.15 -0.21 -0.04 2.02 1.60 3jxiA1 GLN 303 HG2 0.02 -0.00 -0.39 -0.04 2.40 1.98 3jxiA1 GLN 303 HG3 -0.01 0.14 -0.35 -0.04 2.39 2.13 3jxiA1 GLN 303 HE21 -0.01 0.05 0.04 -0.04 6.97 7.01 3jxiA1 GLN 303 HE22 -0.03 0.39 -0.01 -0.04 7.69 8.00 3jxiA1 ASP 304 H 0.02 0.41 0.12 -0.55 8.40 8.40 3jxiA1 ASP 304 HA 0.02 0.25 0.66 -0.75 4.63 4.80 3jxiA1 ASP 304 HB2 0.04 -0.07 0.09 -0.04 2.71 2.73 3jxiA1 ASP 304 HB3 0.04 0.27 0.10 -0.04 2.70 3.07 3jxiA1 SER 305 H 0.03 0.17 0.10 -0.55 8.46 8.21 3jxiA1 SER 305 HA -0.00 0.17 0.25 -0.75 4.49 4.15 3jxiA1 SER 305 HB2 -0.00 0.08 0.11 -0.04 3.95 4.10 3jxiA1 SER 305 HB3 0.01 0.03 0.10 -0.04 3.93 4.03 3jxiA1 ARG 306 H 0.02 -0.05 -0.39 -0.55 8.46 7.49 3jxiA1 ARG 306 HA -0.04 0.29 0.83 -0.75 4.34 4.66 3jxiA1 ARG 306 HB2 -0.02 -0.11 0.00 -0.04 1.90 1.74 3jxiA1 ARG 306 HB3 -0.09 0.03 0.14 -0.04 1.80 1.85 3jxiA1 ARG 306 HG2 -0.07 0.10 -0.10 -0.04 1.67 1.56 3jxiA1 ARG 306 HG3 -0.03 -0.08 -0.03 -0.04 1.67 1.49 3jxiA1 ARG 306 HD2 -0.22 -0.03 -0.01 -0.04 3.22 2.92 3jxiA1 ARG 306 HD3 -0.17 0.07 -0.00 -0.04 3.22 3.07 3jxiA1 GLY 307 H -0.03 0.72 -0.29 -0.55 8.43 8.29 3jxiA1 GLY 307 HA2 -0.05 0.16 0.23 -0.51 4.01 3.84 3jxiA1 GLY 307 HA3 -0.08 0.02 0.60 -0.51 4.01 4.05 3jxiA1 ASN 308 H -0.04 -0.08 -0.33 -0.55 8.53 7.53 3jxiA1 ASN 308 HA -0.42 0.11 0.57 -0.75 4.76 4.26 3jxiA1 ASN 308 HB2 0.12 -0.13 0.04 -0.04 2.88 2.87 3jxiA1 ASN 308 HB3 0.14 0.09 -0.08 -0.04 2.79 2.91 3jxiA1 ASN 308 HD21 0.03 0.09 -0.09 -0.04 7.03 7.02 3jxiA1 ASN 308 HD22 0.34 -0.06 -0.10 -0.04 7.74 7.88 3jxiA1 THR 309 H 0.49 0.12 0.17 -0.55 8.28 8.51 3jxiA1 THR 309 HA 0.07 0.56 0.77 -0.75 4.39 5.04 3jxiA1 THR 309 HB 0.04 0.15 0.17 -0.04 4.32 4.64 3jxiA1 THR 309 HG23 0.13 0.08 -0.07 -0.04 1.22 1.32 3jxiA1 VAL 310 H 0.03 0.39 0.15 -0.55 8.24 8.26 3jxiA1 VAL 310 HA 0.04 0.07 0.45 -0.75 4.13 3.94 3jxiA1 VAL 310 HB 0.03 0.03 0.06 -0.04 2.12 2.19 3jxiA1 VAL 310 HG13 -0.03 0.05 0.00 -0.04 0.97 0.95 3jxiA1 VAL 310 HG23 0.02 0.01 -0.06 -0.04 0.95 0.88 3jxiA1 LEU 311 H -0.05 0.15 -0.21 -0.55 8.37 7.72 3jxiA1 LEU 311 HA -0.12 0.13 0.41 -0.75 4.35 4.02 3jxiA1 LEU 311 HB2 -0.22 0.03 0.01 -0.04 1.64 1.42 3jxiA1 LEU 311 HB3 -0.39 0.01 -0.01 -0.04 1.64 1.22 3jxiA1 LEU 311 HG -0.22 0.01 -0.02 -0.04 1.64 1.37 3jxiA1 LEU 311 HD13 -0.41 0.03 -0.17 -0.04 0.93 0.33 3jxiA1 LEU 311 HD23 -0.62 -0.00 -0.05 -0.04 0.89 0.18 3jxiA1 HIS 312 H 0.07 0.09 -0.22 -0.55 8.41 7.81 3jxiA1 HIS 312 HA 0.09 0.06 0.49 -0.75 4.63 4.52 3jxiA1 HIS 312 HB2 0.06 0.12 0.11 -0.04 3.26 3.51 3jxiA1 HIS 312 HB3 0.08 0.02 -0.06 -0.04 3.20 3.20 3jxiA1 HIS 312 HD2 0.05 0.00 -0.11 -0.04 6.97 6.87 3jxiA1 HIS 312 HE1 0.02 0.42 0.03 -0.04 7.75 8.17 3jxiA1 ALA 313 H 0.14 0.46 -0.25 -0.55 8.40 8.20 3jxiA1 ALA 313 HA 0.11 0.01 0.40 -0.75 4.34 4.10 3jxiA1 ALA 313 HB3 -0.04 0.02 -0.13 -0.04 1.41 1.22 3jxiA1 LEU 314 H 0.07 0.43 -0.24 -0.55 8.37 8.08 3jxiA1 LEU 314 HA 0.05 0.07 0.45 -0.75 4.35 4.17 3jxiA1 LEU 314 HB2 0.13 0.03 0.11 -0.04 1.64 1.88 3jxiA1 LEU 314 HB3 0.07 -0.03 -0.01 -0.04 1.64 1.63 3jxiA1 LEU 314 HG 0.07 0.06 -0.05 -0.04 1.64 1.67 3jxiA1 LEU 314 HD13 0.05 -0.02 -0.17 -0.04 0.93 0.76 3jxiA1 LEU 314 HD23 0.08 -0.00 -0.12 -0.04 0.89 0.81 3jxiA1 VAL 315 H 0.12 0.33 -0.29 -0.55 8.24 7.85 3jxiA1 VAL 315 HA 0.04 -0.00 0.60 -0.75 4.13 4.01 3jxiA1 VAL 315 HB 0.12 0.11 0.15 -0.04 2.12 2.45 3jxiA1 VAL 315 HG13 0.06 -0.02 -0.20 -0.04 0.97 0.77 3jxiA1 VAL 315 HG23 0.10 0.03 0.03 -0.04 0.95 1.07 3jxiA1 ALA 316 H 0.12 0.40 -0.13 -0.55 8.40 8.25 3jxiA1 ALA 316 HA 0.08 0.03 0.44 -0.75 4.34 4.13 3jxiA1 ALA 316 HB3 0.23 -0.00 0.07 -0.04 1.41 1.66 3jxiA1 ILE 317 H 0.06 0.37 -0.18 -0.55 8.25 7.95 3jxiA1 ILE 317 HA 0.12 0.08 0.45 -0.75 4.18 4.08 3jxiA1 ILE 317 HB 0.27 -0.06 0.08 -0.04 1.89 2.15 3jxiA1 ILE 317 HG12 0.08 -0.01 0.06 -0.04 1.49 1.58 3jxiA1 ILE 317 HG13 0.01 0.11 -0.16 -0.04 1.21 1.14 3jxiA1 ILE 317 HG23 0.00 0.04 0.06 -0.04 0.93 0.99 3jxiA1 ILE 317 HD13 0.23 -0.02 0.02 -0.04 0.88 1.07 3jxiA1 ALA 318 H 0.02 0.27 -0.34 -0.55 8.40 7.80 3jxiA1 ALA 318 HA -0.06 -0.11 0.53 -0.75 4.34 3.95 3jxiA1 ALA 318 HB3 -0.02 0.04 0.14 -0.04 1.41 1.53 3jxiA1 ASP 319 H 0.01 0.04 0.30 -0.55 8.40 8.20 3jxiA1 ASP 319 HA 0.02 0.25 0.47 -0.75 4.63 4.61 3jxiA1 ASP 319 HB2 0.02 -0.11 0.23 -0.04 2.71 2.81 3jxiA1 ASP 319 HB3 0.04 0.18 0.19 -0.04 2.70 3.06 3jxiA1 ASN 320 H 0.01 0.19 0.14 -0.55 8.53 8.32 3jxiA1 ASN 320 HA -0.00 0.19 0.84 -0.75 4.76 5.03 3jxiA1 ASN 320 HB2 0.00 0.06 0.14 -0.04 2.88 3.04 3jxiA1 ASN 320 HB3 0.00 -0.01 0.21 -0.04 2.79 2.95 3jxiA1 ASN 320 HD21 -0.01 0.47 0.22 -0.04 7.03 7.67 3jxiA1 ASN 320 HD22 -0.00 0.00 0.09 -0.04 7.74 7.79 3jxiA1 THR 321 H 0.01 0.04 -0.14 -0.55 8.28 7.64 3jxiA1 THR 321 HA 0.01 0.16 0.54 -0.75 4.39 4.35 3jxiA1 THR 321 HB 0.02 -0.02 0.15 -0.04 4.32 4.43 3jxiA1 THR 321 HG23 0.02 0.03 0.08 -0.04 1.22 1.30 3jxiA1 ARG 322 H 0.02 0.18 0.21 -0.55 8.46 8.31 3jxiA1 ARG 322 HA 0.01 0.15 0.12 -0.75 4.34 3.87 3jxiA1 ARG 322 HB2 0.01 0.07 0.09 -0.04 1.90 2.04 3jxiA1 ARG 322 HB3 0.01 0.01 0.18 -0.04 1.80 1.96 3jxiA1 ARG 322 HG2 0.02 0.04 -0.55 -0.04 1.67 1.14 3jxiA1 ARG 322 HG3 0.02 0.06 -0.06 -0.04 1.67 1.64 3jxiA1 ARG 322 HD2 0.01 0.03 0.05 -0.04 3.22 3.27 3jxiA1 ARG 322 HD3 0.02 -0.08 0.05 -0.04 3.22 3.16 3jxiA1 GLU 323 H 0.03 0.07 -0.01 -0.55 8.60 8.15 3jxiA1 GLU 323 HA 0.05 0.16 0.62 -0.75 4.29 4.37 3jxiA1 GLU 323 HB2 0.06 -0.01 0.05 -0.04 2.09 2.15 3jxiA1 GLU 323 HB3 0.08 0.08 0.05 -0.04 1.99 2.15 3jxiA1 GLU 323 HG2 0.03 -0.09 0.04 -0.04 2.34 2.28 3jxiA1 GLU 323 HG3 0.03 0.06 0.03 -0.04 2.34 2.43 3jxiA1 ASN 324 H 0.05 0.01 -0.27 -0.55 8.53 7.77 3jxiA1 ASN 324 HA 0.12 0.12 0.58 -0.75 4.76 4.83 3jxiA1 ASN 324 HB2 0.08 0.01 0.07 -0.04 2.88 3.00 3jxiA1 ASN 324 HB3 0.01 0.04 0.05 -0.04 2.79 2.85 3jxiA1 ASN 324 HD21 0.01 0.29 -0.02 -0.04 7.03 7.27 3jxiA1 ASN 324 HD22 0.14 -0.01 0.05 -0.04 7.74 7.88 3jxiA1 THR 325 H -0.03 0.63 -0.03 -0.55 8.28 8.30 3jxiA1 THR 325 HA -0.11 -0.00 0.39 -0.75 4.39 3.92 3jxiA1 THR 325 HB -0.02 0.07 0.04 -0.04 4.32 4.37 3jxiA1 THR 325 HG23 -0.04 -0.01 -0.16 -0.04 1.22 0.97 3jxiA1 LYS 326 H -0.01 0.29 -0.51 -0.55 8.42 7.64 3jxiA1 LYS 326 HA -0.02 0.01 0.36 -0.75 4.32 3.92 3jxiA1 LYS 326 HB2 0.03 0.16 0.26 -0.04 1.87 2.29 3jxiA1 LYS 326 HB3 0.09 0.15 0.17 -0.04 1.79 2.16 3jxiA1 LYS 326 HG2 0.05 -0.01 0.00 -0.04 1.46 1.46 3jxiA1 LYS 326 HG3 0.03 -0.04 0.00 -0.04 1.46 1.42 3jxiA1 LYS 326 HD2 0.03 0.00 0.02 -0.04 1.69 1.70 3jxiA1 LYS 326 HD3 0.03 -0.01 0.01 -0.04 1.68 1.66 3jxiA1 LYS 326 HE2 0.02 -0.01 0.01 -0.04 2.99 2.96 3jxiA1 LYS 326 HE3 0.01 0.01 0.01 -0.04 2.99 2.98 3jxiA1 PHE 327 H 0.12 0.43 -0.06 -0.55 8.34 8.27 3jxiA1 PHE 327 HA -0.01 0.04 0.41 -0.75 4.62 4.31 3jxiA1 PHE 327 HB2 -0.01 -0.02 0.09 -0.04 3.15 3.18 3jxiA1 PHE 327 HB3 -0.00 0.09 0.15 -0.04 3.06 3.26 3jxiA1 PHE 327 HD2 0.01 -0.04 -0.07 -0.04 7.28 7.14 3jxiA1 PHE 327 HE2 0.04 0.06 -0.00 -0.04 7.38 7.43 3jxiA1 PHE 327 HZ 0.07 0.19 0.00 -0.04 7.32 7.55 3jxiA1 VAL 328 H -0.64 0.62 0.00 -0.55 8.24 7.67 3jxiA1 VAL 328 HA -0.44 0.05 0.41 -0.75 4.13 3.40 3jxiA1 VAL 328 HB -0.33 0.08 0.10 -0.04 2.12 1.94 3jxiA1 VAL 328 HG13 -0.11 -0.02 -0.20 -0.04 0.97 0.59 3jxiA1 VAL 328 HG23 -0.64 0.01 0.02 -0.04 0.95 0.30 3jxiA1 THR 329 H -0.21 0.49 -0.24 -0.55 8.28 7.78 3jxiA1 THR 329 HA -0.31 -0.04 0.44 -0.75 4.39 3.73 3jxiA1 THR 329 HB -0.22 0.39 0.19 -0.04 4.32 4.63 3jxiA1 THR 329 HG23 -0.62 -0.02 -0.15 -0.04 1.22 0.39 3jxiA1 LYS 330 H -0.04 0.39 -0.20 -0.55 8.42 8.01 3jxiA1 LYS 330 HA 0.02 0.04 0.50 -0.75 4.32 4.13 3jxiA1 LYS 330 HB2 0.03 0.05 0.13 -0.04 1.87 2.03 3jxiA1 LYS 330 HB3 0.08 0.09 0.21 -0.04 1.79 2.13 3jxiA1 LYS 330 HG2 0.06 -0.02 -0.21 -0.04 1.46 1.26 3jxiA1 LYS 330 HG3 0.05 -0.04 0.04 -0.04 1.46 1.47 3jxiA1 LYS 330 HD2 0.05 0.01 0.00 -0.04 1.69 1.70 3jxiA1 LYS 330 HD3 0.06 0.01 -0.01 -0.04 1.68 1.71 3jxiA1 LYS 330 HE2 0.04 -0.02 -0.03 -0.04 2.99 2.94 3jxiA1 LYS 330 HE3 0.04 -0.01 -0.01 -0.04 2.99 2.97 3jxiA1 MET 331 H 0.07 0.58 -0.15 -0.55 8.47 8.43 3jxiA1 MET 331 HA 0.07 0.01 0.46 -0.75 4.52 4.31 3jxiA1 MET 331 HB2 0.22 0.09 0.13 -0.04 2.15 2.55 3jxiA1 MET 331 HB3 0.11 0.10 0.15 -0.04 2.03 2.35 3jxiA1 MET 331 HG2 0.17 0.15 0.00 -0.04 2.63 2.91 3jxiA1 MET 331 HG3 0.07 -0.08 -0.13 -0.04 2.56 2.38 3jxiA1 MET 331 HE3 0.05 0.01 -0.02 -0.04 2.10 2.10 3jxiA1 TYR 332 H 0.14 0.70 -0.03 -0.55 8.29 8.55 3jxiA1 TYR 332 HA 0.00 -0.04 0.47 -0.75 4.56 4.24 3jxiA1 TYR 332 HB2 -0.05 0.19 0.14 -0.04 3.06 3.29 3jxiA1 TYR 332 HB3 -0.04 0.10 0.14 -0.04 2.98 3.14 3jxiA1 TYR 332 HD2 0.01 0.06 -0.19 -0.04 7.15 6.99 3jxiA1 TYR 332 HE2 -0.01 0.01 -0.07 -0.04 6.85 6.75 3jxiA1 ASP 333 H 0.18 0.51 -0.24 -0.55 8.40 8.30 3jxiA1 ASP 333 HA 0.21 -0.02 0.33 -0.75 4.63 4.40 3jxiA1 ASP 333 HB2 0.12 0.10 0.13 -0.04 2.71 3.01 3jxiA1 ASP 333 HB3 0.13 -0.03 0.01 -0.04 2.70 2.77 3jxiA1 LEU 334 H 0.08 0.58 -0.12 -0.55 8.37 8.36 3jxiA1 LEU 334 HA 0.06 0.01 0.51 -0.75 4.35 4.17 3jxiA1 LEU 334 HB2 0.06 0.09 0.17 -0.04 1.64 1.91 3jxiA1 LEU 334 HB3 0.04 0.09 0.21 -0.04 1.64 1.94 3jxiA1 LEU 334 HG 0.08 -0.03 0.01 -0.04 1.64 1.66 3jxiA1 LEU 334 HD13 -0.03 -0.01 -0.00 -0.04 0.93 0.84 3jxiA1 LEU 334 HD23 -0.04 -0.01 -0.34 -0.04 0.89 0.45 3jxiA1 LEU 335 H 0.01 0.56 -0.24 -0.55 8.37 8.14 3jxiA1 LEU 335 HA 0.01 0.02 0.39 -0.75 4.35 4.01 3jxiA1 LEU 335 HB2 -0.09 0.14 0.14 -0.04 1.64 1.78 3jxiA1 LEU 335 HB3 -0.05 -0.09 -0.01 -0.04 1.64 1.45 3jxiA1 LEU 335 HG -0.02 0.02 0.01 -0.04 1.64 1.61 3jxiA1 LEU 335 HD13 -0.02 0.00 -0.13 -0.04 0.93 0.74 3jxiA1 LEU 335 HD23 -0.01 -0.02 -0.03 -0.04 0.89 0.79 3jxiA1 LEU 336 H -0.04 0.55 -0.04 -0.55 8.37 8.30 3jxiA1 LEU 336 HA -0.03 -0.06 0.53 -0.75 4.35 4.04 3jxiA1 LEU 336 HB2 0.03 0.17 0.18 -0.04 1.64 1.98 3jxiA1 LEU 336 HB3 0.05 0.07 -0.03 -0.04 1.64 1.68 3jxiA1 LEU 336 HG -0.07 -0.03 0.02 -0.04 1.64 1.52 3jxiA1 LEU 336 HD13 0.13 0.01 -0.02 -0.04 0.93 1.01 3jxiA1 LEU 336 HD23 -0.00 -0.04 0.09 -0.04 0.89 0.90 3jxiA1 ILE 337 H 0.04 0.49 -0.14 -0.55 8.25 8.09 3jxiA1 ILE 337 HA 0.03 0.06 0.49 -0.75 4.18 4.00 3jxiA1 ILE 337 HB 0.05 0.13 0.19 -0.04 1.89 2.21 3jxiA1 ILE 337 HG12 0.04 -0.02 0.03 -0.04 1.49 1.49 3jxiA1 ILE 337 HG13 0.05 0.10 0.08 -0.04 1.21 1.40 3jxiA1 ILE 337 HG23 0.03 -0.00 -0.13 -0.04 0.93 0.79 3jxiA1 ILE 337 HD13 0.05 -0.01 -0.02 -0.04 0.88 0.85 3jxiA1 LYS 338 H 0.04 0.55 0.02 -0.55 8.42 8.48 3jxiA1 LYS 338 HA 0.03 0.02 0.42 -0.75 4.32 4.04 3jxiA1 LYS 338 HB2 0.04 0.23 0.24 -0.04 1.87 2.34 3jxiA1 LYS 338 HB3 0.05 0.00 0.01 -0.04 1.79 1.81 3jxiA1 LYS 338 HG2 0.08 -0.01 0.05 -0.04 1.46 1.54 3jxiA1 LYS 338 HG3 0.08 -0.03 -0.03 -0.04 1.46 1.44 3jxiA1 LYS 338 HD2 0.05 -0.03 -0.07 -0.04 1.69 1.60 3jxiA1 LYS 338 HD3 0.03 0.00 0.00 -0.04 1.68 1.67 3jxiA1 LYS 338 HE2 0.08 -0.03 -0.07 -0.04 2.99 2.93 3jxiA1 LYS 338 HE3 0.06 0.05 -0.08 -0.04 2.99 2.98 3jxiA1 CYS 339 H 0.05 0.53 -0.31 -0.55 8.50 8.21 3jxiA1 CYS 339 HA 0.19 -0.04 0.46 -0.75 4.58 4.43 3jxiA1 CYS 339 HB2 0.07 0.03 0.13 -0.04 2.97 3.16 3jxiA1 CYS 339 HB3 0.06 0.10 0.16 -0.04 2.97 3.25 3jxiA1 ALA 340 H 0.04 0.44 -0.07 -0.55 8.40 8.27 3jxiA1 ALA 340 HA 0.06 0.15 0.31 -0.75 4.34 4.11 3jxiA1 ALA 340 HB3 0.03 -0.02 0.14 -0.04 1.41 1.52 3jxiA1 LYS 341 H 0.01 0.61 -0.19 -0.55 8.42 8.29 3jxiA1 LYS 341 HA -0.02 0.02 0.55 -0.75 4.32 4.12 3jxiA1 LYS 341 HB2 -0.01 -0.07 0.05 -0.04 1.87 1.79 3jxiA1 LYS 341 HB3 -0.02 0.07 0.17 -0.04 1.79 1.97 3jxiA1 LYS 341 HG2 -0.07 0.04 -0.24 -0.04 1.46 1.15 3jxiA1 LYS 341 HG3 -0.05 -0.02 -0.12 -0.04 1.46 1.23 3jxiA1 LYS 341 HD2 -0.02 -0.04 -0.02 -0.04 1.69 1.57 3jxiA1 LYS 341 HD3 -0.01 -0.04 -0.01 -0.04 1.68 1.58 3jxiA1 LYS 341 HE2 -0.04 0.01 -0.04 -0.04 2.99 2.88 3jxiA1 LYS 341 HE3 -0.04 0.01 -0.05 -0.04 2.99 2.87 3jxiA1 LEU 342 H -0.11 0.53 0.00 -0.55 8.37 8.25 3jxiA1 LEU 342 HA -0.28 0.04 0.49 -0.75 4.35 3.84 3jxiA1 LEU 342 HB2 -0.56 -0.01 0.16 -0.04 1.64 1.19 3jxiA1 LEU 342 HB3 -1.12 -0.07 0.04 -0.04 1.64 0.45 3jxiA1 LEU 342 HG -0.14 0.10 0.09 -0.04 1.64 1.64 3jxiA1 LEU 342 HD13 -0.14 -0.03 0.02 -0.04 0.93 0.75 3jxiA1 LEU 342 HD23 -0.17 -0.01 -0.01 -0.04 0.89 0.66 3jxiA1 PHE 343 H -0.01 0.86 -0.10 -0.55 8.34 8.54 3jxiA1 PHE 343 HA 0.00 0.12 0.86 -0.75 4.62 4.85 3jxiA1 PHE 343 HB2 0.00 0.07 0.20 -0.04 3.15 3.38 3jxiA1 PHE 343 HB3 0.00 -0.11 0.09 -0.04 3.06 3.01 3jxiA1 PHE 343 HD2 0.00 0.02 0.02 -0.04 7.28 7.29 3jxiA1 PHE 343 HE2 0.01 -0.06 0.01 -0.04 7.38 7.29 3jxiA1 PHE 343 HZ 0.01 0.00 -0.01 -0.04 7.32 7.28 3jxiA1 PRO 344 HA 0.05 0.14 0.50 -0.51 4.44 4.61 3jxiA1 PRO 344 HB2 0.02 -0.07 0.02 -0.04 2.28 2.21 3jxiA1 PRO 344 HB3 0.01 0.16 0.16 -0.04 2.02 2.31 3jxiA1 PRO 344 HG2 0.03 -0.08 0.05 -0.04 2.03 1.98 3jxiA1 PRO 344 HG3 0.00 0.06 0.05 -0.04 2.03 2.10 3jxiA1 PRO 344 HD2 0.04 0.05 0.10 -0.04 3.68 3.83 3jxiA1 PRO 344 HD3 -0.03 0.34 -0.46 -0.04 3.65 3.46 3jxiA1 ASP 345 H 0.09 0.09 -0.35 -0.55 8.40 7.68 3jxiA1 ASP 345 HA 0.04 0.11 0.50 -0.75 4.63 4.52 3jxiA1 ASP 345 HB2 0.06 -0.01 -0.02 -0.04 2.71 2.70 3jxiA1 ASP 345 HB3 0.03 -0.02 0.11 -0.04 2.70 2.78 3jxiA1 THR 346 H 0.08 0.61 -0.43 -0.55 8.28 7.99 3jxiA1 THR 346 HA 0.02 0.11 0.93 -0.75 4.39 4.69 3jxiA1 THR 346 HB -0.02 -0.00 -0.02 -0.04 4.32 4.23 3jxiA1 THR 346 HG23 0.01 0.02 -0.21 -0.04 1.22 1.00 3jxiA1 ASN 347 H 0.01 0.19 0.08 -0.55 8.53 8.27 3jxiA1 ASN 347 HA 0.02 0.21 0.90 -0.75 4.76 5.13 3jxiA1 ASN 347 HB2 0.02 0.13 0.09 -0.04 2.88 3.08 3jxiA1 ASN 347 HB3 0.01 -0.03 0.17 -0.04 2.79 2.90 3jxiA1 ASN 347 HD21 0.02 0.01 -0.08 -0.04 7.03 6.94 3jxiA1 ASN 347 HD22 0.01 0.07 -0.03 -0.04 7.74 7.75 3jxiA1 LEU 348 H 0.01 0.30 0.06 -0.55 8.37 8.20 3jxiA1 LEU 348 HA -0.02 0.11 0.25 -0.75 4.35 3.94 3jxiA1 LEU 348 HB2 -0.01 0.12 0.11 -0.04 1.64 1.82 3jxiA1 LEU 348 HB3 -0.08 -0.03 -0.01 -0.04 1.64 1.49 3jxiA1 LEU 348 HG -0.00 0.05 -0.07 -0.04 1.64 1.57 3jxiA1 LEU 348 HD13 -0.09 0.00 -0.08 -0.04 0.93 0.71 3jxiA1 LEU 348 HD23 -0.03 0.05 0.05 -0.04 0.89 0.92 3jxiA1 GLU 349 H -0.01 0.13 -0.14 -0.55 8.60 8.04 3jxiA1 GLU 349 HA -0.05 0.13 0.66 -0.75 4.29 4.27 3jxiA1 GLU 349 HB2 0.09 -0.06 0.15 -0.04 2.09 2.22 3jxiA1 GLU 349 HB3 0.07 -0.00 0.06 -0.04 1.99 2.07 3jxiA1 GLU 349 HG2 0.04 -0.03 0.03 -0.04 2.34 2.34 3jxiA1 GLU 349 HG3 0.04 0.06 -0.10 -0.04 2.34 2.29 3jxiA1 ALA 350 H 0.00 0.30 -0.54 -0.55 8.40 7.62 3jxiA1 ALA 350 HA 0.02 0.06 0.69 -0.75 4.34 4.36 3jxiA1 ALA 350 HB3 0.01 0.05 0.07 -0.04 1.41 1.51 3jxiA1 LEU 351 H 0.01 0.20 -0.10 -0.55 8.37 7.93 3jxiA1 LEU 351 HA 0.04 0.05 0.36 -0.75 4.35 4.04 3jxiA1 LEU 351 HB2 0.06 -0.02 0.09 -0.04 1.64 1.73 3jxiA1 LEU 351 HB3 0.03 0.04 0.04 -0.04 1.64 1.71 3jxiA1 LEU 351 HG -0.00 0.02 0.12 -0.04 1.64 1.73 3jxiA1 LEU 351 HD13 -0.03 -0.01 0.03 -0.04 0.93 0.88 3jxiA1 LEU 351 HD23 -0.01 -0.02 -0.04 -0.04 0.89 0.78 3jxiA1 LEU 352 H 0.06 0.16 0.18 -0.55 8.37 8.22 3jxiA1 LEU 352 HA 0.18 0.12 0.25 -0.75 4.35 4.14 3jxiA1 LEU 352 HB2 0.03 -0.02 0.08 -0.04 1.64 1.69 3jxiA1 LEU 352 HB3 0.04 -0.02 -0.23 -0.04 1.64 1.40 3jxiA1 LEU 352 HG 0.04 0.13 -0.01 -0.04 1.64 1.76 3jxiA1 LEU 352 HD13 0.02 -0.00 -0.04 -0.04 0.93 0.87 3jxiA1 LEU 352 HD23 0.06 0.01 -0.40 -0.04 0.89 0.53 3jxiA1 ASN 353 H 0.01 0.45 0.23 -0.55 8.53 8.67 3jxiA1 ASN 353 HA -0.17 0.31 0.71 -0.75 4.76 4.86 3jxiA1 ASN 353 HB2 -0.23 0.16 0.12 -0.04 2.88 2.89 3jxiA1 ASN 353 HB3 -0.80 -0.02 -0.08 -0.04 2.79 1.85 3jxiA1 ASN 353 HD21 0.01 0.01 -0.03 -0.04 7.03 6.98 3jxiA1 ASN 353 HD22 -0.20 -0.02 -0.04 -0.04 7.74 7.44 3jxiA1 ASN 354 H -0.09 0.55 0.26 -0.55 8.53 8.70 3jxiA1 ASN 354 HA -0.04 0.16 0.50 -0.75 4.76 4.63 3jxiA1 ASN 354 HB2 -0.05 0.04 0.06 -0.04 2.88 2.88 3jxiA1 ASN 354 HB3 -0.04 0.02 0.12 -0.04 2.79 2.85 3jxiA1 ASN 354 HD21 -0.03 0.01 -0.16 -0.04 7.03 6.81 3jxiA1 ASN 354 HD22 -0.03 0.06 -0.07 -0.04 7.74 7.66 3jxiA1 ASP 355 H -0.05 0.01 -0.25 -0.55 8.40 7.56 3jxiA1 ASP 355 HA -0.02 0.22 0.77 -0.75 4.63 4.84 3jxiA1 ASP 355 HB2 -0.02 -0.10 -0.01 -0.04 2.71 2.54 3jxiA1 ASP 355 HB3 -0.02 0.05 0.06 -0.04 2.70 2.75 3jxiA1 GLY 356 H -0.02 0.48 -0.32 -0.55 8.43 8.02 3jxiA1 GLY 356 HA2 0.01 0.10 0.21 -0.51 4.01 3.82 3jxiA1 GLY 356 HA3 0.01 0.10 0.45 -0.51 4.01 4.06 3jxiA1 LEU 357 H 0.03 0.01 -0.12 -0.55 8.37 7.74 3jxiA1 LEU 357 HA 0.06 0.18 0.74 -0.75 4.35 4.58 3jxiA1 LEU 357 HB2 0.08 -0.08 -0.00 -0.04 1.64 1.60 3jxiA1 LEU 357 HB3 0.09 -0.05 -0.06 -0.04 1.64 1.57 3jxiA1 LEU 357 HG 0.02 0.08 -0.41 -0.04 1.64 1.29 3jxiA1 LEU 357 HD13 0.02 0.00 -0.12 -0.04 0.93 0.79 3jxiA1 LEU 357 HD23 0.03 0.03 -0.20 -0.04 0.89 0.70 3jxiA1 SER 358 H 0.08 0.15 0.14 -0.55 8.46 8.29 3jxiA1 SER 358 HA 0.10 0.00 0.56 -0.75 4.49 4.40 3jxiA1 SER 358 HB2 0.06 0.00 0.09 -0.04 3.95 4.06 3jxiA1 SER 358 HB3 0.03 0.00 0.19 -0.04 3.93 4.11 3jxiA1 PRO 359 HA -0.04 0.10 0.48 -0.51 4.44 4.47 3jxiA1 PRO 359 HB2 0.15 0.05 -0.03 -0.04 2.28 2.41 3jxiA1 PRO 359 HB3 0.03 0.12 -0.18 -0.04 2.02 1.96 3jxiA1 PRO 359 HG2 -0.18 0.04 0.02 -0.04 2.03 1.86 3jxiA1 PRO 359 HG3 -0.83 -0.06 -0.06 -0.04 2.03 1.05 3jxiA1 PRO 359 HD2 -0.07 0.33 0.25 -0.04 3.68 4.15 3jxiA1 PRO 359 HD3 -0.31 0.40 0.16 -0.04 3.65 3.85 3jxiA1 LEU 360 H 0.06 0.22 -0.11 -0.55 8.37 8.00 3jxiA1 LEU 360 HA 0.11 0.10 0.44 -0.75 4.35 4.24 3jxiA1 LEU 360 HB2 0.03 0.05 0.06 -0.04 1.64 1.74 3jxiA1 LEU 360 HB3 0.07 -0.03 0.02 -0.04 1.64 1.67 3jxiA1 LEU 360 HG 0.24 -0.01 -0.25 -0.04 1.64 1.58 3jxiA1 LEU 360 HD13 -0.23 -0.00 0.01 -0.04 0.93 0.67 3jxiA1 LEU 360 HD23 -0.02 0.02 -0.07 -0.04 0.89 0.78 3jxiA1 MET 361 H 0.09 0.04 -0.29 -0.55 8.47 7.76 3jxiA1 MET 361 HA 0.10 0.11 0.38 -0.75 4.52 4.36 3jxiA1 MET 361 HB2 0.07 -0.10 0.12 -0.04 2.15 2.20 3jxiA1 MET 361 HB3 0.05 0.09 -0.00 -0.04 2.03 2.12 3jxiA1 MET 361 HG2 0.08 -0.08 0.00 -0.04 2.63 2.59 3jxiA1 MET 361 HG3 0.05 0.09 0.03 -0.04 2.56 2.69 3jxiA1 MET 361 HE3 0.13 0.01 -0.09 -0.04 2.10 2.10 3jxiA1 MET 362 H 0.10 0.63 -0.11 -0.55 8.47 8.55 3jxiA1 MET 362 HA 0.04 0.06 0.53 -0.75 4.52 4.40 3jxiA1 MET 362 HB2 0.16 -0.02 0.01 -0.04 2.15 2.26 3jxiA1 MET 362 HB3 0.13 0.04 0.06 -0.04 2.03 2.23 3jxiA1 MET 362 HG2 0.07 0.06 -0.36 -0.04 2.63 2.36 3jxiA1 MET 362 HG3 0.05 -0.01 -0.02 -0.04 2.56 2.54 3jxiA1 MET 362 HE3 0.28 -0.05 0.03 -0.04 2.10 2.32 3jxiA1 ALA 363 H 0.09 0.54 -0.29 -0.55 8.40 8.19 3jxiA1 ALA 363 HA 0.03 0.05 0.43 -0.75 4.34 4.10 3jxiA1 ALA 363 HB3 0.13 0.06 0.11 -0.04 1.41 1.67 3jxiA1 ALA 364 H -0.01 0.35 -0.25 -0.55 8.40 7.95 3jxiA1 ALA 364 HA -0.48 0.00 0.41 -0.75 4.34 3.52 3jxiA1 ALA 364 HB3 -0.41 0.02 0.05 -0.04 1.41 1.02 3jxiA1 LYS 365 H -0.05 0.47 -0.12 -0.55 8.42 8.17 3jxiA1 LYS 365 HA -0.06 0.04 0.43 -0.75 4.32 3.98 3jxiA1 LYS 365 HB2 -0.02 -0.01 0.10 -0.04 1.87 1.89 3jxiA1 LYS 365 HB3 -0.02 0.03 0.14 -0.04 1.79 1.90 3jxiA1 LYS 365 HG2 -0.03 0.01 -0.14 -0.04 1.46 1.26 3jxiA1 LYS 365 HG3 -0.03 -0.01 0.07 -0.04 1.46 1.45 3jxiA1 LYS 365 HD2 -0.02 -0.00 -0.01 -0.04 1.69 1.62 3jxiA1 LYS 365 HD3 -0.01 -0.04 -0.03 -0.04 1.68 1.55 3jxiA1 LYS 365 HE2 -0.03 0.01 -0.01 -0.04 2.99 2.92 3jxiA1 LYS 365 HE3 -0.02 0.00 -0.01 -0.04 2.99 2.92 3jxiA1 THR 366 H -0.04 0.36 -0.36 -0.55 8.28 7.69 3jxiA1 THR 366 HA -0.04 0.15 0.73 -0.75 4.39 4.48 3jxiA1 THR 366 HB -0.01 0.01 0.13 -0.04 4.32 4.40 3jxiA1 THR 366 HG23 -0.02 -0.03 -0.07 -0.04 1.22 1.07 3jxiA1 GLY 367 H -0.09 0.29 -0.39 -0.55 8.43 7.69 3jxiA1 GLY 367 HA2 -0.09 0.01 0.26 -0.51 4.01 3.68 3jxiA1 GLY 367 HA3 -0.05 0.04 0.29 -0.51 4.01 3.79 3jxiA1 LYS 368 H -0.04 0.61 -0.13 -0.55 8.42 8.31 3jxiA1 LYS 368 HA -0.00 0.10 0.56 -0.75 4.32 4.23 3jxiA1 LYS 368 HB2 0.03 -0.11 0.22 -0.04 1.87 1.97 3jxiA1 LYS 368 HB3 0.01 -0.12 0.10 -0.04 1.79 1.74 3jxiA1 LYS 368 HG2 0.00 -0.01 -0.09 -0.04 1.46 1.32 3jxiA1 LYS 368 HG3 0.02 0.22 0.04 -0.04 1.46 1.70 3jxiA1 LYS 368 HD2 0.01 -0.05 -0.16 -0.04 1.69 1.45 3jxiA1 LYS 368 HD3 -0.00 -0.05 -0.38 -0.04 1.68 1.20 3jxiA1 LYS 368 HE2 0.01 -0.11 0.04 -0.04 2.99 2.88 3jxiA1 LYS 368 HE3 0.00 -0.04 0.00 -0.04 2.99 2.91 3jxiA1 ILE 369 H -0.00 0.59 0.00 -0.55 8.25 8.29 3jxiA1 ILE 369 HA 0.07 0.06 0.25 -0.75 4.18 3.80 3jxiA1 ILE 369 HB 0.02 -0.04 0.14 -0.04 1.89 1.97 3jxiA1 ILE 369 HG12 0.00 -0.01 0.02 -0.04 1.49 1.46 3jxiA1 ILE 369 HG13 -0.02 0.11 0.01 -0.04 1.21 1.28 3jxiA1 ILE 369 HG23 0.05 0.00 -0.17 -0.04 0.93 0.77 3jxiA1 ILE 369 HD13 -0.00 0.00 0.05 -0.04 0.88 0.89 3jxiA1 GLY 370 H 0.02 0.15 -0.13 -0.55 8.43 7.93 3jxiA1 GLY 370 HA2 0.03 0.08 0.31 -0.51 4.01 3.92 3jxiA1 GLY 370 HA3 0.00 0.09 0.28 -0.51 4.01 3.87 3jxiA1 ILE 371 H 0.01 0.16 -0.18 -0.55 8.25 7.68 3jxiA1 ILE 371 HA -0.08 0.07 0.47 -0.75 4.18 3.89 3jxiA1 ILE 371 HB -0.08 0.02 0.04 -0.04 1.89 1.83 3jxiA1 ILE 371 HG12 -0.11 0.05 -0.11 -0.04 1.49 1.28 3jxiA1 ILE 371 HG13 -0.20 -0.02 -0.13 -0.04 1.21 0.82 3jxiA1 ILE 371 HG23 0.01 0.02 0.05 -0.04 0.93 0.97 3jxiA1 ILE 371 HD13 -0.42 -0.02 -0.01 -0.04 0.88 0.39 3jxiA1 PHE 372 H 0.16 0.53 -0.18 -0.55 8.34 8.30 3jxiA1 PHE 372 HA -0.05 -0.02 0.33 -0.75 4.62 4.12 3jxiA1 PHE 372 HB2 -0.02 0.05 -0.08 -0.04 3.15 3.06 3jxiA1 PHE 372 HB3 -0.02 0.07 0.06 -0.04 3.06 3.12 3jxiA1 PHE 372 HD2 -0.02 0.06 -0.07 -0.04 7.28 7.22 3jxiA1 PHE 372 HE2 -0.01 -0.01 -0.08 -0.04 7.38 7.24 3jxiA1 PHE 372 HZ -0.01 0.01 -0.06 -0.04 7.32 7.23 3jxiA1 GLN 373 H 0.13 0.73 -0.04 -0.55 8.47 8.75 3jxiA1 GLN 373 HA -0.16 0.01 0.49 -0.75 4.36 3.95 3jxiA1 GLN 373 HB2 0.04 0.10 0.11 -0.04 2.15 2.37 3jxiA1 GLN 373 HB3 -0.00 -0.04 0.02 -0.04 2.02 1.96 3jxiA1 GLN 373 HG2 0.09 -0.04 0.03 -0.04 2.40 2.44 3jxiA1 GLN 373 HG3 0.19 0.10 0.09 -0.04 2.39 2.72 3jxiA1 GLN 373 HE21 0.04 -0.01 -0.03 -0.04 6.97 6.94 3jxiA1 GLN 373 HE22 0.09 -0.01 -0.01 -0.04 7.69 7.72 3jxiA1 HIS 374 H 0.04 0.42 -0.32 -0.55 8.41 8.01 3jxiA1 HIS 374 HA -0.08 0.03 0.46 -0.75 4.63 4.28 3jxiA1 HIS 374 HB2 -0.08 0.05 0.13 -0.04 3.26 3.33 3jxiA1 HIS 374 HB3 -0.15 0.13 0.22 -0.04 3.20 3.36 3jxiA1 HIS 374 HD2 -0.22 -0.03 -0.16 -0.04 6.97 6.52 3jxiA1 HIS 374 HE1 -0.01 0.01 -0.04 -0.04 7.75 7.66 3jxiA1 ILE 375 H -0.10 0.62 0.00 -0.55 8.25 8.22 3jxiA1 ILE 375 HA -0.17 0.01 0.44 -0.75 4.18 3.72 3jxiA1 ILE 375 HB -0.21 0.14 0.15 -0.04 1.89 1.93 3jxiA1 ILE 375 HG12 -0.38 -0.05 0.00 -0.04 1.49 1.02 3jxiA1 ILE 375 HG13 -0.32 0.13 0.06 -0.04 1.21 1.04 3jxiA1 ILE 375 HG23 -0.09 -0.03 -0.13 -0.04 0.93 0.63 3jxiA1 ILE 375 HD13 -0.22 -0.04 -0.15 -0.04 0.88 0.43 3jxiA1 ILE 376 H -0.33 0.59 -0.13 -0.55 8.25 7.83 3jxiA1 ILE 376 HA -0.22 0.01 0.42 -0.75 4.18 3.63 3jxiA1 ILE 376 HB -0.39 0.10 0.18 -0.04 1.89 1.74 3jxiA1 ILE 376 HG12 -0.89 0.05 0.04 -0.04 1.49 0.64 3jxiA1 ILE 376 HG13 -0.84 -0.02 -0.03 -0.04 1.21 0.28 3jxiA1 ILE 376 HG23 -0.16 -0.01 -0.18 -0.04 0.93 0.55 3jxiA1 ILE 376 HD13 -0.22 -0.01 -0.01 -0.04 0.88 0.59 3jxiA1 ARG 377 H -0.19 0.61 -0.15 -0.55 8.46 8.17 3jxiA1 ARG 377 HA -0.11 -0.01 0.50 -0.75 4.34 3.97 3jxiA1 ARG 377 HB2 -0.11 0.08 0.17 -0.04 1.90 2.00 3jxiA1 ARG 377 HB3 -0.19 0.13 0.21 -0.04 1.80 1.91 3jxiA1 ARG 377 HG2 -0.11 -0.01 -0.04 -0.04 1.67 1.47 3jxiA1 ARG 377 HG3 -0.08 -0.06 0.07 -0.04 1.67 1.57 3jxiA1 ARG 377 HD2 -0.04 -0.03 -0.01 -0.04 3.22 3.11 3jxiA1 ARG 377 HD3 -0.04 -0.03 0.01 -0.04 3.22 3.12 3jxiA1 ARG 378 H -0.25 0.51 -0.19 -0.55 8.46 7.98 3jxiA1 ARG 378 HA -0.14 0.02 0.51 -0.75 4.34 3.99 3jxiA1 ARG 378 HB2 -0.30 0.02 0.11 -0.04 1.90 1.69 3jxiA1 ARG 378 HB3 -0.16 0.10 0.18 -0.04 1.80 1.88 3jxiA1 ARG 378 HG2 -0.04 -0.00 -0.17 -0.04 1.67 1.42 3jxiA1 ARG 378 HG3 -0.06 -0.03 0.05 -0.04 1.67 1.59 3jxiA1 ARG 378 HD2 0.00 0.00 0.00 -0.04 3.22 3.18 3jxiA1 ARG 378 HD3 0.02 -0.03 -0.01 -0.04 3.22 3.16 3jxiA1 GLU 379 H -0.11 0.46 -0.16 -0.55 8.60 8.24 3jxiA1 GLU 379 HA -0.04 0.04 0.46 -0.75 4.29 3.99 3jxiA1 GLU 379 HB2 -0.09 0.12 0.15 -0.04 2.09 2.24 3jxiA1 GLU 379 HB3 -0.05 -0.02 -0.00 -0.04 1.99 1.88 3jxiA1 GLU 379 HG2 -0.03 -0.03 0.01 -0.04 2.34 2.25 3jxiA1 GLU 379 HG3 -0.06 0.07 0.05 -0.04 2.34 2.36 3jxiA1 ILE 380 H -0.08 0.44 -0.14 -0.55 8.25 7.92 3jxiA1 ILE 380 HA -0.04 0.05 0.52 -0.75 4.18 3.96 3jxiA1 ILE 380 HB -0.06 0.12 0.12 -0.04 1.89 2.03 3jxiA1 ILE 380 HG12 -0.04 -0.04 0.02 -0.04 1.49 1.39 3jxiA1 ILE 380 HG13 -0.07 0.15 0.07 -0.04 1.21 1.32 3jxiA1 ILE 380 HG23 -0.03 -0.01 -0.09 -0.04 0.93 0.76 3jxiA1 ILE 380 HD13 -0.05 -0.02 -0.03 -0.04 0.88 0.73 3jxiA1 ALA 381 H -0.06 0.39 -0.22 -0.55 8.40 7.96 3jxiA1 ALA 381 HA -0.03 0.01 0.51 -0.75 4.34 4.08 3jxiA1 ALA 381 HB3 -0.04 0.03 0.14 -0.04 1.41 1.50 3jxiA1 ASP 382 H -0.04 0.58 -0.02 -0.55 8.40 8.37 3jxiA1 ASP 382 HA -0.01 0.07 0.33 -0.75 4.63 4.27 3jxiA1 ASP 382 HB2 -0.02 0.01 0.07 -0.04 2.71 2.73 3jxiA1 ASP 382 HB3 -0.01 -0.04 0.07 -0.04 2.70 2.68 3jxiA1 ALA 383 H -0.02 0.19 -0.51 -0.55 8.40 7.51 3jxiA1 ALA 383 HA -0.01 0.07 0.77 -0.75 4.34 4.42 3jxiA1 ALA 383 HB3 -0.02 -0.03 0.08 -0.04 1.41 1.40 3jxiA1 ALA 384 H -0.02 0.33 -0.24 -0.55 8.40 7.92 3jxiA1 ALA 384 HA -0.01 0.06 0.47 -0.75 4.34 4.10 3jxiA1 ALA 384 HB3 -0.02 0.00 0.14 -0.04 1.41 1.50