============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TYR 3 0.840 -15.022 2.975 -8.076 -99.200 -91.000 HIS 15 0.900 -12.561 -19.744 14.783 -99.200 -91.000 PHE 16 1.000 -7.151 -14.453 10.224 -99.200 -91.000 TYR 20 0.840 0.793 -11.988 15.937 -99.200 -91.000 TYR 24 0.840 -2.862 -7.833 14.521 -99.200 -91.000 TYR 25 0.840 -10.651 -10.826 12.400 -99.200 -91.000 HIS 30 0.900 -11.305 -2.385 17.395 -99.200 -91.000 TYR 32 0.840 -8.184 -5.214 10.171 -99.200 -91.000 TYR 37 0.840 -16.797 4.438 -0.298 -99.200 -91.000 TYR 38 0.840 -21.954 -1.445 -4.574 -99.200 -91.000 TYR 44 0.840 -19.543 -3.976 -21.311 -99.200 -91.000 PHE 50 1.000 -18.921 -5.660 -7.406 -99.200 -91.000 HIS 52 0.900 -8.570 -6.327 -9.314 -99.200 -91.000 HIS 62 0.900 -10.633 1.676 6.804 -99.200 -91.000 PHE 73 1.000 -1.001 3.467 19.414 -99.200 -91.000 TYR 93 0.840 17.319 10.044 37.324 -99.200 -91.000 TYR 100 0.840 20.994 18.816 38.454 -99.200 -91.000 TYR 101 0.840 23.309 14.767 40.346 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hj5B1 GLY 126 HA2 0.02 -0.00 0.13 -0.51 4.01 3.65 3hj5B1 GLY 126 HA3 0.11 -0.02 0.20 -0.51 4.01 3.79 3hj5B1 GLY 127 H -0.00 0.24 0.06 -0.55 8.43 8.18 3hj5B1 GLY 127 HA2 -0.08 -0.02 0.36 -0.51 4.01 3.75 3hj5B1 GLY 127 HA3 -0.22 0.11 0.74 -0.51 4.01 4.14 3hj5B1 TYR 128 H -0.01 0.12 -0.39 -0.55 8.29 7.46 3hj5B1 TYR 128 HA -0.06 0.10 0.38 -0.75 4.56 4.22 3hj5B1 TYR 128 HB2 0.04 0.01 -0.20 -0.04 3.06 2.86 3hj5B1 TYR 128 HB3 -0.00 -0.10 -0.32 -0.04 2.98 2.51 3hj5B1 TYR 128 HD2 -0.04 -0.05 -0.23 -0.04 7.15 6.79 3hj5B1 TYR 128 HE2 -0.05 -0.00 -0.06 -0.04 6.85 6.70 3hj5B1 VAL 129 H -0.21 0.70 0.36 -0.55 8.24 8.54 3hj5B1 VAL 129 HA 0.03 0.15 0.84 -0.75 4.13 4.40 3hj5B1 VAL 129 HB -0.28 -0.02 0.10 -0.04 2.12 1.88 3hj5B1 VAL 129 HG13 -0.09 -0.02 -0.18 -0.04 0.97 0.64 3hj5B1 VAL 129 HG23 -0.04 0.02 -0.11 -0.04 0.95 0.79 3hj5B1 LEU 130 H -0.10 0.16 0.11 -0.55 8.37 7.99 3hj5B1 LEU 130 HA -0.43 0.16 0.65 -0.75 4.35 3.98 3hj5B1 LEU 130 HB2 -1.78 -0.04 -0.00 -0.04 1.64 -0.22 3hj5B1 LEU 130 HB3 -0.32 -0.03 0.13 -0.04 1.64 1.37 3hj5B1 LEU 130 HG -0.28 0.24 -0.28 -0.04 1.64 1.28 3hj5B1 LEU 130 HD13 -0.57 -0.04 -0.25 -0.04 0.93 0.03 3hj5B1 LEU 130 HD23 -0.12 -0.03 -0.10 -0.04 0.89 0.60 3hj5B1 GLY 131 H 0.05 0.56 0.35 -0.55 8.43 8.84 3hj5B1 GLY 131 HA2 0.14 0.07 0.47 -0.51 4.01 4.17 3hj5B1 GLY 131 HA3 0.20 -0.03 0.40 -0.51 4.01 4.07 3hj5B1 SER 132 H 0.05 0.06 0.13 -0.55 8.46 8.15 3hj5B1 SER 132 HA 0.00 0.20 0.66 -0.75 4.49 4.60 3hj5B1 SER 132 HB2 0.01 -0.02 0.12 -0.04 3.95 4.02 3hj5B1 SER 132 HB3 0.01 0.02 0.06 -0.04 3.93 3.98 3hj5B1 ALA 133 H 0.00 0.09 0.12 -0.55 8.40 8.06 3hj5B1 ALA 133 HA 0.01 0.16 0.35 -0.75 4.34 4.10 3hj5B1 ALA 133 HB3 0.01 0.00 0.06 -0.04 1.41 1.44 3hj5B1 MET 134 H 0.01 0.56 0.40 -0.55 8.47 8.90 3hj5B1 MET 134 HA 0.01 0.02 0.66 -0.75 4.52 4.45 3hj5B1 MET 134 HB2 0.01 0.10 0.11 -0.04 2.15 2.34 3hj5B1 MET 134 HB3 0.01 0.13 0.01 -0.04 2.03 2.14 3hj5B1 MET 134 HG2 0.01 -0.03 0.03 -0.04 2.63 2.59 3hj5B1 MET 134 HG3 0.00 -0.05 0.07 -0.04 2.56 2.53 3hj5B1 MET 134 HE3 -0.01 -0.03 -0.01 -0.04 2.10 2.00 3hj5B1 SER 135 H 0.01 0.06 0.14 -0.55 8.46 8.12 3hj5B1 SER 135 HA 0.02 0.09 0.66 -0.75 4.49 4.50 3hj5B1 SER 135 HB2 0.01 -0.03 -0.07 -0.04 3.95 3.83 3hj5B1 SER 135 HB3 0.01 0.04 0.05 -0.04 3.93 3.99 3hj5B1 ARG 136 H 0.03 0.12 0.12 -0.55 8.46 8.18 3hj5B1 ARG 136 HA 0.07 0.15 0.71 -0.75 4.34 4.51 3hj5B1 ARG 136 HB2 0.04 -0.08 0.11 -0.04 1.90 1.93 3hj5B1 ARG 136 HB3 0.09 0.04 -0.01 -0.04 1.80 1.88 3hj5B1 ARG 136 HG2 0.07 0.04 0.00 -0.04 1.67 1.74 3hj5B1 ARG 136 HG3 0.04 -0.04 0.02 -0.04 1.67 1.65 3hj5B1 ARG 136 HD2 0.02 -0.12 -0.10 -0.04 3.22 2.98 3hj5B1 ARG 136 HD3 0.11 -0.02 0.01 -0.04 3.22 3.28 3hj5B1 PRO 137 HA 0.03 0.05 0.24 -0.51 4.44 4.25 3hj5B1 PRO 137 HB2 -0.02 0.02 -0.20 -0.04 2.28 2.04 3hj5B1 PRO 137 HB3 0.00 0.03 0.01 -0.04 2.02 2.03 3hj5B1 PRO 137 HG2 0.06 -0.03 -0.03 -0.04 2.03 1.99 3hj5B1 PRO 137 HG3 0.01 0.03 0.02 -0.04 2.03 2.05 3hj5B1 PRO 137 HD2 0.16 0.10 0.17 -0.04 3.68 4.07 3hj5B1 PRO 137 HD3 0.06 0.25 0.25 -0.04 3.65 4.17 3hj5B1 ILE 138 H -0.00 0.13 0.10 -0.55 8.25 7.93 3hj5B1 ILE 138 HA 0.08 0.16 0.83 -0.75 4.18 4.49 3hj5B1 ILE 138 HB -0.06 -0.03 0.19 -0.04 1.89 1.95 3hj5B1 ILE 138 HG12 0.02 0.04 0.01 -0.04 1.49 1.52 3hj5B1 ILE 138 HG13 0.02 0.03 -0.04 -0.04 1.21 1.18 3hj5B1 ILE 138 HG23 -0.25 -0.01 -0.15 -0.04 0.93 0.48 3hj5B1 ILE 138 HD13 0.01 -0.00 0.01 -0.04 0.88 0.86 3hj5B1 ILE 139 H -0.01 0.29 0.02 -0.55 8.25 8.00 3hj5B1 ILE 139 HA -0.27 0.17 0.85 -0.75 4.18 4.17 3hj5B1 ILE 139 HB -0.68 0.01 0.09 -0.04 1.89 1.27 3hj5B1 ILE 139 HG12 -0.27 0.02 -0.14 -0.04 1.49 1.05 3hj5B1 ILE 139 HG13 -0.17 -0.01 -0.40 -0.04 1.21 0.59 3hj5B1 ILE 139 HG23 -1.02 -0.03 -0.31 -0.04 0.93 -0.48 3hj5B1 ILE 139 HD13 -0.34 0.01 -0.06 -0.04 0.88 0.45 3hj5B1 HIS 140 H -0.18 0.21 0.03 -0.55 8.41 7.93 3hj5B1 HIS 140 HA 0.07 0.11 0.83 -0.75 4.63 4.89 3hj5B1 HIS 140 HB2 -0.02 -0.02 0.18 -0.04 3.26 3.35 3hj5B1 HIS 140 HB3 0.03 0.10 0.05 -0.04 3.20 3.33 3hj5B1 HIS 140 HD2 -0.00 0.00 -0.00 -0.04 6.97 6.93 3hj5B1 HIS 140 HE1 0.05 0.00 -0.06 -0.04 7.75 7.70 3hj5B1 PHE 141 H 0.41 0.20 -0.01 -0.55 8.34 8.39 3hj5B1 PHE 141 HA -0.01 0.10 0.50 -0.75 4.62 4.46 3hj5B1 PHE 141 HB2 0.03 -0.06 -0.07 -0.04 3.15 3.01 3hj5B1 PHE 141 HB3 0.00 -0.12 0.11 -0.04 3.06 3.01 3hj5B1 PHE 141 HD2 -0.05 0.01 0.00 -0.04 7.28 7.20 3hj5B1 PHE 141 HE2 -0.45 0.04 0.00 -0.04 7.38 6.93 3hj5B1 PHE 141 HZ -0.38 0.05 -0.01 -0.04 7.32 6.93 3hj5B1 GLY 142 H 0.18 0.08 0.13 -0.55 8.43 8.27 3hj5B1 GLY 142 HA2 0.07 0.17 0.38 -0.51 4.01 4.12 3hj5B1 GLY 142 HA3 0.08 0.00 0.34 -0.51 4.01 3.91 3hj5B1 SER 143 H 0.13 -0.03 -0.08 -0.55 8.46 7.93 3hj5B1 SER 143 HA 0.07 0.29 0.60 -0.75 4.49 4.69 3hj5B1 SER 143 HB2 0.08 -0.05 0.14 -0.04 3.95 4.08 3hj5B1 SER 143 HB3 0.06 0.11 0.04 -0.04 3.93 4.11 3hj5B1 ASP 144 H 0.08 0.20 0.18 -0.55 8.40 8.31 3hj5B1 ASP 144 HA 0.07 0.19 0.53 -0.75 4.63 4.66 3hj5B1 ASP 144 HB2 0.08 -0.02 0.13 -0.04 2.71 2.85 3hj5B1 ASP 144 HB3 0.07 0.05 0.02 -0.04 2.70 2.80 3hj5B1 TYR 145 H 0.18 0.08 -0.03 -0.55 8.29 7.97 3hj5B1 TYR 145 HA 0.05 0.15 0.45 -0.75 4.56 4.45 3hj5B1 TYR 145 HB2 0.02 0.06 0.09 -0.04 3.06 3.18 3hj5B1 TYR 145 HB3 -0.01 -0.05 0.09 -0.04 2.98 2.97 3hj5B1 TYR 145 HD2 -0.02 -0.01 -0.12 -0.04 7.15 6.95 3hj5B1 TYR 145 HE2 -0.09 0.03 -0.04 -0.04 6.85 6.71 3hj5B1 GLU 146 H 0.11 0.02 -0.26 -0.55 8.60 7.92 3hj5B1 GLU 146 HA -0.21 0.12 0.39 -0.75 4.29 3.83 3hj5B1 GLU 146 HB2 -0.03 -0.08 0.06 -0.04 2.09 2.00 3hj5B1 GLU 146 HB3 -0.65 0.07 0.00 -0.04 1.99 1.37 3hj5B1 GLU 146 HG2 -0.24 0.09 0.02 -0.04 2.34 2.17 3hj5B1 GLU 146 HG3 0.10 -0.03 -0.04 -0.04 2.34 2.33 3hj5B1 ASP 147 H 0.06 0.35 -0.26 -0.55 8.40 8.00 3hj5B1 ASP 147 HA 0.23 0.07 0.51 -0.75 4.63 4.69 3hj5B1 ASP 147 HB2 0.11 0.04 0.14 -0.04 2.71 2.96 3hj5B1 ASP 147 HB3 0.18 0.01 0.01 -0.04 2.70 2.86 3hj5B1 ARG 148 H 0.01 0.48 -0.14 -0.55 8.46 8.27 3hj5B1 ARG 148 HA 0.02 0.05 0.42 -0.75 4.34 4.08 3hj5B1 ARG 148 HB2 -0.04 0.13 0.19 -0.04 1.90 2.14 3hj5B1 ARG 148 HB3 -0.05 -0.03 -0.04 -0.04 1.80 1.64 3hj5B1 ARG 148 HG2 0.02 -0.01 0.05 -0.04 1.67 1.69 3hj5B1 ARG 148 HG3 0.03 0.03 0.06 -0.04 1.67 1.75 3hj5B1 ARG 148 HD2 0.02 -0.00 -0.00 -0.04 3.22 3.20 3hj5B1 ARG 148 HD3 0.02 -0.02 -0.01 -0.04 3.22 3.17 3hj5B1 TYR 149 H -0.11 0.49 -0.20 -0.55 8.29 7.92 3hj5B1 TYR 149 HA -0.20 -0.00 0.43 -0.75 4.56 4.03 3hj5B1 TYR 149 HB2 -0.73 0.10 0.14 -0.04 3.06 2.54 3hj5B1 TYR 149 HB3 -0.26 0.04 0.20 -0.04 2.98 2.91 3hj5B1 TYR 149 HD2 -0.12 0.01 -0.13 -0.04 7.15 6.87 3hj5B1 TYR 149 HE2 0.13 0.02 -0.04 -0.04 6.85 6.92 3hj5B1 TYR 150 H 0.18 0.59 -0.02 -0.55 8.29 8.48 3hj5B1 TYR 150 HA 0.16 -0.02 0.33 -0.75 4.56 4.27 3hj5B1 TYR 150 HB2 -0.02 -0.01 0.17 -0.04 3.06 3.16 3hj5B1 TYR 150 HB3 0.14 0.11 0.22 -0.04 2.98 3.41 3hj5B1 TYR 150 HD2 0.27 -0.00 0.01 -0.04 7.15 7.39 3hj5B1 TYR 150 HE2 0.19 0.05 0.06 -0.04 6.85 7.12 3hj5B1 ARG 151 H 0.12 0.51 -0.13 -0.55 8.46 8.41 3hj5B1 ARG 151 HA -0.08 0.01 0.39 -0.75 4.34 3.91 3hj5B1 ARG 151 HB2 0.06 -0.04 0.12 -0.04 1.90 2.00 3hj5B1 ARG 151 HB3 0.04 0.12 0.17 -0.04 1.80 2.09 3hj5B1 ARG 151 HG2 -0.02 0.03 -0.20 -0.04 1.67 1.44 3hj5B1 ARG 151 HG3 -0.01 -0.02 -0.09 -0.04 1.67 1.51 3hj5B1 ARG 151 HD2 0.01 -0.03 -0.02 -0.04 3.22 3.14 3hj5B1 ARG 151 HD3 0.03 -0.02 0.01 -0.04 3.22 3.20 3hj5B1 GLU 152 H -0.13 0.40 -0.40 -0.55 8.60 7.91 3hj5B1 GLU 152 HA -0.06 0.12 0.75 -0.75 4.29 4.35 3hj5B1 GLU 152 HB2 -0.23 0.05 0.15 -0.04 2.09 2.02 3hj5B1 GLU 152 HB3 -0.09 -0.17 0.13 -0.04 1.99 1.81 3hj5B1 GLU 152 HG2 -0.05 -0.04 -0.04 -0.04 2.34 2.17 3hj5B1 GLU 152 HG3 -0.09 0.44 0.14 -0.04 2.34 2.79 3hj5B1 ASN 153 H -0.33 0.52 0.17 -0.55 8.53 8.35 3hj5B1 ASN 153 HA -0.60 0.18 0.84 -0.75 4.76 4.43 3hj5B1 ASN 153 HB2 -0.32 0.03 0.02 -0.04 2.88 2.56 3hj5B1 ASN 153 HB3 -0.39 -0.02 0.07 -0.04 2.79 2.41 3hj5B1 ASN 153 HD21 -1.11 -0.10 0.02 -0.04 7.03 5.79 3hj5B1 ASN 153 HD22 -1.50 0.18 0.04 -0.04 7.74 6.42 3hj5B1 MET 154 H -0.45 0.57 -0.07 -0.55 8.47 7.97 3hj5B1 MET 154 HA -0.39 -0.04 0.21 -0.75 4.52 3.55 3hj5B1 MET 154 HB2 -0.50 -0.02 0.05 -0.04 2.15 1.64 3hj5B1 MET 154 HB3 -1.41 0.05 0.10 -0.04 2.03 0.73 3hj5B1 MET 154 HG2 -0.36 0.16 0.03 -0.04 2.63 2.41 3hj5B1 MET 154 HG3 -0.22 -0.12 -0.05 -0.04 2.56 2.13 3hj5B1 MET 154 HE3 -0.03 -0.00 -0.19 -0.04 2.10 1.83 3hj5B1 HIS 155 H -0.50 0.14 -0.37 -0.55 8.41 7.14 3hj5B1 HIS 155 HA -0.10 0.11 0.51 -0.75 4.63 4.39 3hj5B1 HIS 155 HB2 -0.08 -0.01 0.14 -0.04 3.26 3.27 3hj5B1 HIS 155 HB3 -0.10 -0.04 0.07 -0.04 3.20 3.09 3hj5B1 HIS 155 HD2 -0.14 -0.02 -0.03 -0.04 6.97 6.75 3hj5B1 HIS 155 HE1 -0.11 0.02 -0.05 -0.04 7.75 7.57 3hj5B1 ARG 156 H -0.69 0.38 -0.45 -0.55 8.46 7.15 3hj5B1 ARG 156 HA -0.09 0.15 0.78 -0.75 4.34 4.42 3hj5B1 ARG 156 HB2 -0.72 0.12 0.14 -0.04 1.90 1.40 3hj5B1 ARG 156 HB3 -0.22 -0.09 0.09 -0.04 1.80 1.54 3hj5B1 ARG 156 HG2 -0.14 0.02 0.02 -0.04 1.67 1.53 3hj5B1 ARG 156 HG3 -0.68 -0.05 -0.06 -0.04 1.67 0.84 3hj5B1 ARG 156 HD2 -0.20 0.06 0.09 -0.04 3.22 3.13 3hj5B1 ARG 156 HD3 -0.36 -0.09 0.11 -0.04 3.22 2.84 3hj5B1 TYR 157 H -0.41 0.26 -0.03 -0.55 8.29 7.56 3hj5B1 TYR 157 HA -0.05 0.14 0.82 -0.75 4.56 4.72 3hj5B1 TYR 157 HB2 0.01 0.07 0.03 -0.04 3.06 3.13 3hj5B1 TYR 157 HB3 -0.03 -0.03 0.08 -0.04 2.98 2.96 3hj5B1 TYR 157 HD2 0.10 0.07 -0.04 -0.04 7.15 7.24 3hj5B1 TYR 157 HE2 0.19 -0.04 -0.07 -0.04 6.85 6.88 3hj5B1 PRO 158 HA -0.03 0.03 0.20 -0.51 4.44 4.13 3hj5B1 PRO 158 HB2 -0.06 0.04 -0.03 -0.04 2.28 2.19 3hj5B1 PRO 158 HB3 -0.24 0.06 0.13 -0.04 2.02 1.93 3hj5B1 PRO 158 HG2 -0.11 -0.01 -0.01 -0.04 2.03 1.86 3hj5B1 PRO 158 HG3 -0.28 0.04 0.02 -0.04 2.03 1.78 3hj5B1 PRO 158 HD2 -0.13 0.03 0.17 -0.04 3.68 3.72 3hj5B1 PRO 158 HD3 -1.23 0.16 0.23 -0.04 3.65 2.77 3hj5B1 ASN 159 H 0.02 0.07 0.16 -0.55 8.53 8.24 3hj5B1 ASN 159 HA 0.03 0.26 0.95 -0.75 4.76 5.24 3hj5B1 ASN 159 HB2 0.02 0.12 0.15 -0.04 2.88 3.13 3hj5B1 ASN 159 HB3 0.03 0.09 0.01 -0.04 2.79 2.87 3hj5B1 ASN 159 HD21 0.02 -0.04 -0.02 -0.04 7.03 6.95 3hj5B1 ASN 159 HD22 0.02 0.06 0.00 -0.04 7.74 7.78 3hj5B1 GLN 160 H 0.01 0.15 0.09 -0.55 8.47 8.17 3hj5B1 GLN 160 HA 0.00 0.16 0.49 -0.75 4.36 4.25 3hj5B1 GLN 160 HB2 -0.03 0.16 -0.29 -0.04 2.15 1.95 3hj5B1 GLN 160 HB3 -0.01 -0.03 -0.43 -0.04 2.02 1.51 3hj5B1 GLN 160 HG2 -0.00 -0.14 -0.06 -0.04 2.40 2.16 3hj5B1 GLN 160 HG3 -0.08 0.02 -0.21 -0.04 2.39 2.09 3hj5B1 GLN 160 HE21 -0.01 -0.02 -0.04 -0.04 6.97 6.86 3hj5B1 GLN 160 HE22 -0.01 -0.01 -0.06 -0.04 7.69 7.57 3hj5B1 VAL 161 H 0.00 0.19 0.07 -0.55 8.24 7.95 3hj5B1 VAL 161 HA 0.03 0.18 0.59 -0.75 4.13 4.18 3hj5B1 VAL 161 HB 0.03 0.05 -0.15 -0.04 2.12 2.01 3hj5B1 VAL 161 HG13 0.04 -0.01 -0.01 -0.04 0.97 0.95 3hj5B1 VAL 161 HG23 0.10 -0.00 -0.31 -0.04 0.95 0.69 3hj5B1 TYR 162 H 0.19 0.18 0.18 -0.55 8.29 8.28 3hj5B1 TYR 162 HA 0.03 0.18 0.67 -0.75 4.56 4.68 3hj5B1 TYR 162 HB2 -0.10 -0.03 0.09 -0.04 3.06 2.97 3hj5B1 TYR 162 HB3 -0.10 0.00 -0.17 -0.04 2.98 2.67 3hj5B1 TYR 162 HD2 -0.01 -0.01 -0.15 -0.04 7.15 6.94 3hj5B1 TYR 162 HE2 0.02 0.04 -0.05 -0.04 6.85 6.81 3hj5B1 TYR 163 H -0.07 0.50 0.18 -0.55 8.29 8.35 3hj5B1 TYR 163 HA -0.02 0.13 0.79 -0.75 4.56 4.70 3hj5B1 TYR 163 HB2 -0.15 -0.02 -0.06 -0.04 3.06 2.79 3hj5B1 TYR 163 HB3 -0.02 0.02 -0.33 -0.04 2.98 2.62 3hj5B1 TYR 163 HD2 0.23 0.02 -0.36 -0.04 7.15 7.00 3hj5B1 TYR 163 HE2 0.09 -0.08 -0.04 -0.04 6.85 6.78 3hj5B1 ARG 164 H 0.22 0.15 0.07 -0.55 8.46 8.35 3hj5B1 ARG 164 HA 0.03 0.21 0.79 -0.75 4.34 4.62 3hj5B1 ARG 164 HB2 -0.04 -0.00 0.02 -0.04 1.90 1.84 3hj5B1 ARG 164 HB3 0.15 -0.06 0.15 -0.04 1.80 2.00 3hj5B1 ARG 164 HG2 0.05 -0.00 -0.12 -0.04 1.67 1.55 3hj5B1 ARG 164 HG3 -0.10 0.12 -0.05 -0.04 1.67 1.59 3hj5B1 ARG 164 HD2 -0.05 -0.05 -0.01 -0.04 3.22 3.07 3hj5B1 ARG 164 HD3 -0.08 -0.03 -0.02 -0.04 3.22 3.04 3hj5B1 PRO 165 HA 0.49 -0.01 0.26 -0.51 4.44 4.67 3hj5B1 PRO 165 HB2 0.08 0.02 -0.08 -0.04 2.28 2.26 3hj5B1 PRO 165 HB3 0.18 0.02 0.03 -0.04 2.02 2.21 3hj5B1 PRO 165 HG2 -0.05 0.07 0.07 -0.04 2.03 2.08 3hj5B1 PRO 165 HG3 -0.22 0.05 0.08 -0.04 2.03 1.90 3hj5B1 PRO 165 HD2 -0.03 0.15 0.22 -0.04 3.68 3.99 3hj5B1 PRO 165 HD3 -0.16 0.46 0.56 -0.04 3.65 4.47 3hj5B1 MET 166 H 0.15 0.12 0.08 -0.55 8.47 8.27 3hj5B1 MET 166 HA 0.12 0.01 0.35 -0.75 4.52 4.24 3hj5B1 MET 166 HB2 0.03 0.01 0.15 -0.04 2.15 2.30 3hj5B1 MET 166 HB3 0.03 0.05 -0.11 -0.04 2.03 1.96 3hj5B1 MET 166 HG2 0.04 0.02 -0.04 -0.04 2.63 2.61 3hj5B1 MET 166 HG3 -0.09 -0.01 0.02 -0.04 2.56 2.44 3hj5B1 MET 166 HE3 0.07 0.05 -0.12 -0.04 2.10 2.06 3hj5B1 ASP 167 H 0.09 0.26 0.27 -0.55 8.40 8.46 3hj5B1 ASP 167 HA 0.05 0.15 0.71 -0.75 4.63 4.79 3hj5B1 ASP 167 HB2 0.06 -0.14 0.20 -0.04 2.71 2.79 3hj5B1 ASP 167 HB3 0.06 0.01 0.04 -0.04 2.70 2.76 3hj5B1 GLU 168 H 0.13 -0.08 0.05 -0.55 8.60 8.16 3hj5B1 GLU 168 HA 0.06 0.15 0.41 -0.75 4.29 4.17 3hj5B1 GLU 168 HB2 0.17 -0.02 -0.53 -0.04 2.09 1.67 3hj5B1 GLU 168 HB3 0.28 -0.02 -0.06 -0.04 1.99 2.15 3hj5B1 GLU 168 HG2 0.00 -0.04 0.01 -0.04 2.34 2.27 3hj5B1 GLU 168 HG3 0.05 0.16 0.15 -0.04 2.34 2.65 3hj5B1 TYR 169 H 0.32 0.07 0.14 -0.55 8.29 8.26 3hj5B1 TYR 169 HA 0.03 0.12 -0.11 -0.75 4.56 3.84 3hj5B1 TYR 169 HB2 0.03 -0.02 0.12 -0.04 3.06 3.16 3hj5B1 TYR 169 HB3 0.04 0.02 0.06 -0.04 2.98 3.05 3hj5B1 TYR 169 HD2 0.02 -0.06 0.02 -0.04 7.15 7.09 3hj5B1 TYR 169 HE2 0.01 0.02 -0.01 -0.04 6.85 6.83 3hj5B1 SER 170 H 0.14 0.04 -0.37 -0.55 8.46 7.73 3hj5B1 SER 170 HA 0.15 0.03 0.41 -0.75 4.49 4.32 3hj5B1 SER 170 HB2 0.19 -0.03 0.02 -0.04 3.95 4.10 3hj5B1 SER 170 HB3 0.24 0.02 -0.13 -0.04 3.93 4.02 3hj5B1 ASN 171 H 0.09 0.11 0.24 -0.55 8.53 8.43 3hj5B1 ASN 171 HA 0.02 0.25 0.84 -0.75 4.76 5.12 3hj5B1 ASN 171 HB2 0.02 0.01 0.16 -0.04 2.88 3.03 3hj5B1 ASN 171 HB3 0.03 0.14 0.12 -0.04 2.79 3.03 3hj5B1 ASN 171 HD21 0.04 -0.01 0.04 -0.04 7.03 7.07 3hj5B1 ASN 171 HD22 0.04 0.15 0.08 -0.04 7.74 7.98 3hj5B1 GLN 172 H 0.02 0.21 0.12 -0.55 8.47 8.28 3hj5B1 GLN 172 HA 0.07 0.10 0.29 -0.75 4.36 4.06 3hj5B1 GLN 172 HB2 0.01 0.08 0.18 -0.04 2.15 2.38 3hj5B1 GLN 172 HB3 0.04 -0.10 0.18 -0.04 2.02 2.10 3hj5B1 GLN 172 HG2 0.06 -0.00 -0.10 -0.04 2.40 2.32 3hj5B1 GLN 172 HG3 0.06 -0.01 0.04 -0.04 2.39 2.44 3hj5B1 GLN 172 HE21 -0.01 0.04 0.01 -0.04 6.97 6.98 3hj5B1 GLN 172 HE22 -0.00 -0.01 0.02 -0.04 7.69 7.66 3hj5B1 ASN 173 H 0.06 0.12 -0.06 -0.55 8.53 8.11 3hj5B1 ASN 173 HA 0.10 0.03 0.36 -0.75 4.76 4.50 3hj5B1 ASN 173 HB2 0.03 0.01 0.12 -0.04 2.88 3.00 3hj5B1 ASN 173 HB3 0.04 -0.02 0.06 -0.04 2.79 2.83 3hj5B1 ASN 173 HD21 -0.06 0.04 -0.02 -0.04 7.03 6.95 3hj5B1 ASN 173 HD22 -0.02 0.00 -0.01 -0.04 7.74 7.67 3hj5B1 ASN 174 H 0.10 0.05 -0.10 -0.55 8.53 8.04 3hj5B1 ASN 174 HA 0.19 0.04 0.40 -0.75 4.76 4.63 3hj5B1 ASN 174 HB2 0.14 -0.03 0.17 -0.04 2.88 3.12 3hj5B1 ASN 174 HB3 0.16 0.04 0.01 -0.04 2.79 2.95 3hj5B1 ASN 174 HD21 0.08 0.04 0.06 -0.04 7.03 7.17 3hj5B1 ASN 174 HD22 0.11 0.04 0.11 -0.04 7.74 7.96 3hj5B1 PHE 175 H 0.27 0.54 -0.49 -0.55 8.34 8.10 3hj5B1 PHE 175 HA 0.10 0.06 0.64 -0.75 4.62 4.66 3hj5B1 PHE 175 HB2 0.07 -0.04 -0.08 -0.04 3.15 3.05 3hj5B1 PHE 175 HB3 0.05 0.08 0.14 -0.04 3.06 3.29 3hj5B1 PHE 175 HD2 0.07 0.01 -0.08 -0.04 7.28 7.24 3hj5B1 PHE 175 HE2 0.10 0.06 -0.16 -0.04 7.38 7.34 3hj5B1 PHE 175 HZ -0.28 0.02 -0.13 -0.04 7.32 6.89 3hj5B1 VAL 176 H 0.32 0.67 0.24 -0.55 8.24 8.92 3hj5B1 VAL 176 HA 0.06 0.01 0.28 -0.75 4.13 3.72 3hj5B1 VAL 176 HB 0.09 0.01 0.04 -0.04 2.12 2.22 3hj5B1 VAL 176 HG13 0.20 0.02 0.04 -0.04 0.97 1.19 3hj5B1 VAL 176 HG23 0.11 0.01 -0.12 -0.04 0.95 0.90 3hj5B1 HIS 177 H 0.18 0.58 -0.18 -0.55 8.41 8.44 3hj5B1 HIS 177 HA -0.01 0.05 0.50 -0.75 4.63 4.42 3hj5B1 HIS 177 HB2 0.01 -0.04 0.06 -0.04 3.26 3.25 3hj5B1 HIS 177 HB3 0.03 0.20 0.09 -0.04 3.20 3.48 3hj5B1 HIS 177 HD2 0.03 0.07 -0.11 -0.04 6.97 6.91 3hj5B1 HIS 177 HE1 0.00 0.00 -0.03 -0.04 7.75 7.68 3hj5B1 ASP 178 H -0.06 0.32 -0.28 -0.55 8.40 7.84 3hj5B1 ASP 178 HA -0.37 0.05 0.70 -0.75 4.63 4.25 3hj5B1 ASP 178 HB2 -0.03 0.03 0.21 -0.04 2.71 2.88 3hj5B1 ASP 178 HB3 -0.07 0.15 0.36 -0.04 2.70 3.10 3hj5B1 CYS 179 H -0.29 0.84 0.15 -0.55 8.50 8.65 3hj5B1 CYS 179 HA -0.20 0.11 0.50 -0.75 4.58 4.23 3hj5B1 CYS 179 HB2 -0.65 -0.08 0.06 -0.04 2.97 2.26 3hj5B1 CYS 179 HB3 -0.27 -0.01 0.09 -0.04 2.97 2.74 3hj5B1 VAL 180 H -0.10 0.65 -0.16 -0.55 8.24 8.08 3hj5B1 VAL 180 HA -0.05 -0.00 0.49 -0.75 4.13 3.82 3hj5B1 VAL 180 HB -0.04 0.08 0.20 -0.04 2.12 2.32 3hj5B1 VAL 180 HG13 -0.03 -0.01 -0.18 -0.04 0.97 0.71 3hj5B1 VAL 180 HG23 -0.01 -0.02 0.03 -0.04 0.95 0.91 3hj5B1 ASN 181 H -0.18 0.40 -0.30 -0.55 8.53 7.90 3hj5B1 ASN 181 HA -0.11 -0.06 0.34 -0.75 4.76 4.18 3hj5B1 ASN 181 HB2 -0.32 0.16 0.45 -0.04 2.88 3.13 3hj5B1 ASN 181 HB3 -0.19 -0.05 0.13 -0.04 2.79 2.64 3hj5B1 ASN 181 HD21 -0.13 -0.08 0.01 -0.04 7.03 6.79 3hj5B1 ASN 181 HD22 -0.53 -0.02 0.04 -0.04 7.74 7.19 3hj5B1 ILE 182 H -0.21 0.46 -0.12 -0.55 8.25 7.83 3hj5B1 ILE 182 HA -0.15 0.04 0.44 -0.75 4.18 3.76 3hj5B1 ILE 182 HB -0.41 -0.01 0.04 -0.04 1.89 1.48 3hj5B1 ILE 182 HG12 -0.31 -0.02 -0.26 -0.04 1.49 0.87 3hj5B1 ILE 182 HG13 -0.23 -0.02 -0.08 -0.04 1.21 0.84 3hj5B1 ILE 182 HG23 -0.43 0.03 0.04 -0.04 0.93 0.53 3hj5B1 ILE 182 HD13 -0.46 0.00 -0.09 -0.04 0.88 0.29 3hj5B1 THR 183 H -0.09 0.48 0.05 -0.55 8.28 8.17 3hj5B1 THR 183 HA 0.08 -0.04 0.30 -0.75 4.39 3.97 3hj5B1 THR 183 HB -0.01 0.06 0.14 -0.04 4.32 4.47 3hj5B1 THR 183 HG23 0.05 -0.02 -0.00 -0.04 1.22 1.21 3hj5B1 ILE 184 H -0.03 0.45 -0.37 -0.55 8.25 7.74 3hj5B1 ILE 184 HA 0.05 0.05 0.64 -0.75 4.18 4.16 3hj5B1 ILE 184 HB -0.01 0.10 0.11 -0.04 1.89 2.04 3hj5B1 ILE 184 HG12 -0.03 -0.04 0.03 -0.04 1.49 1.41 3hj5B1 ILE 184 HG13 -0.03 0.18 0.09 -0.04 1.21 1.41 3hj5B1 ILE 184 HG23 0.02 -0.02 0.02 -0.04 0.93 0.91 3hj5B1 ILE 184 HD13 -0.03 -0.02 -0.03 -0.04 0.88 0.75 3hj5B1 LYS 185 H -0.03 0.43 0.16 -0.55 8.42 8.42 3hj5B1 LYS 185 HA -0.01 -0.02 0.49 -0.75 4.32 4.03 3hj5B1 LYS 185 HB2 -0.05 0.14 0.24 -0.04 1.87 2.17 3hj5B1 LYS 185 HB3 -0.07 0.01 0.08 -0.04 1.79 1.77 3hj5B1 LYS 185 HG2 -0.04 -0.02 0.07 -0.04 1.46 1.44 3hj5B1 LYS 185 HG3 -0.02 -0.04 0.12 -0.04 1.46 1.49 3hj5B1 LYS 185 HD2 -0.02 -0.01 0.05 -0.04 1.69 1.66 3hj5B1 LYS 185 HD3 -0.04 0.02 0.02 -0.04 1.68 1.64 3hj5B1 LYS 185 HE2 -0.01 -0.01 0.02 -0.04 2.99 2.94 3hj5B1 LYS 185 HE3 -0.02 -0.03 0.01 -0.04 2.99 2.92 3hj5B1 GLN 186 H -0.01 0.32 -0.72 -0.55 8.47 7.52 3hj5B1 GLN 186 HA -0.07 0.08 0.65 -0.75 4.36 4.27 3hj5B1 GLN 186 HB2 -0.22 -0.07 -0.11 -0.04 2.15 1.71 3hj5B1 GLN 186 HB3 -0.07 0.07 -0.17 -0.04 2.02 1.81 3hj5B1 GLN 186 HG2 -0.32 -0.09 -0.10 -0.04 2.40 1.85 3hj5B1 GLN 186 HG3 0.03 0.07 -0.41 -0.04 2.39 2.05 3hj5B1 GLN 186 HE21 -0.08 -0.02 -0.01 -0.04 6.97 6.82 3hj5B1 GLN 186 HE22 0.03 0.00 -0.04 -0.04 7.69 7.64 3hj5B1 HIS 187 H 0.12 0.19 -0.08 -0.55 8.41 8.10 3hj5B1 HIS 187 HA 0.03 0.05 0.66 -0.75 4.63 4.61 3hj5B1 HIS 187 HB2 0.04 0.20 0.36 -0.04 3.26 3.82 3hj5B1 HIS 187 HB3 0.03 -0.06 0.35 -0.04 3.20 3.48 3hj5B1 HIS 187 HD2 0.09 -0.05 0.04 -0.04 6.97 7.00 3hj5B1 HIS 187 HE1 0.05 -0.05 -0.05 -0.04 7.75 7.65 3hj5B1 THR 188 H 0.13 0.62 0.25 -0.55 8.28 8.74 3hj5B1 THR 188 HA 0.02 -0.01 0.39 -0.75 4.39 4.04 3hj5B1 THR 188 HB 0.01 0.02 0.05 -0.04 4.32 4.35 3hj5B1 THR 188 HG23 0.01 -0.02 -0.08 -0.04 1.22 1.08 3hj5B1 VAL 189 H -0.02 0.13 -0.74 -0.55 8.24 7.06 3hj5B1 VAL 189 HA -0.03 0.07 0.28 -0.75 4.13 3.70 3hj5B1 VAL 189 HB -0.03 -0.08 0.09 -0.04 2.12 2.07 3hj5B1 VAL 189 HG13 -0.02 -0.01 -0.03 -0.04 0.97 0.87 3hj5B1 VAL 189 HG23 -0.04 0.00 -0.12 -0.04 0.95 0.76 3hj5B1 THR 190 H -0.07 0.73 -0.21 -0.55 8.28 8.17 3hj5B1 THR 190 HA -0.04 -0.06 0.55 -0.75 4.39 4.08 3hj5B1 THR 190 HB -0.16 -0.02 0.04 -0.04 4.32 4.13 3hj5B1 THR 190 HG23 -0.04 -0.01 -0.00 -0.04 1.22 1.13 3hj5B1 THR 191 H -0.03 0.07 0.22 -0.55 8.28 7.98 3hj5B1 THR 191 HA -0.04 0.09 0.73 -0.75 4.39 4.42 3hj5B1 THR 191 HB -0.02 -0.05 0.19 -0.04 4.32 4.40 3hj5B1 THR 191 HG23 -0.02 -0.02 -0.05 -0.04 1.22 1.10 3hj5B1 THR 192 H -0.04 0.10 0.10 -0.55 8.28 7.89 3hj5B1 THR 192 HA -0.03 0.16 0.68 -0.75 4.39 4.44 3hj5B1 THR 192 HB -0.07 0.12 -0.13 -0.04 4.32 4.20 3hj5B1 THR 192 HG23 -0.07 0.01 -0.07 -0.04 1.22 1.05 3hj5B1 THR 193 H -0.03 0.23 0.15 -0.55 8.28 8.08 3hj5B1 THR 193 HA -0.01 0.22 0.33 -0.75 4.39 4.18 3hj5B1 THR 193 HB 0.02 -0.11 0.12 -0.04 4.32 4.31 3hj5B1 THR 193 HG23 0.00 0.04 -0.01 -0.04 1.22 1.21 3hj5B1 LYS 194 H 0.02 0.20 0.11 -0.55 8.42 8.20 3hj5B1 LYS 194 HA -0.13 0.14 0.40 -0.75 4.32 3.98 3hj5B1 LYS 194 HB2 0.19 -0.08 0.17 -0.04 1.87 2.12 3hj5B1 LYS 194 HB3 0.33 0.05 0.05 -0.04 1.79 2.18 3hj5B1 LYS 194 HG2 0.02 0.04 0.06 -0.04 1.46 1.54 3hj5B1 LYS 194 HG3 0.06 0.01 0.11 -0.04 1.46 1.60 3hj5B1 LYS 194 HD2 0.12 0.00 0.03 -0.04 1.69 1.80 3hj5B1 LYS 194 HD3 0.15 0.01 0.02 -0.04 1.68 1.81 3hj5B1 LYS 194 HE2 0.03 0.02 0.01 -0.04 2.99 3.01 3hj5B1 LYS 194 HE3 0.05 0.01 0.02 -0.04 2.99 3.02 3hj5B1 GLY 195 H 0.15 0.12 -0.00 -0.55 8.43 8.14 3hj5B1 GLY 195 HA2 0.41 0.04 0.36 -0.51 4.01 4.31 3hj5B1 GLY 195 HA3 0.13 0.06 0.28 -0.51 4.01 3.97 3hj5B1 GLU 196 H 0.03 -0.01 -0.58 -0.55 8.60 7.49 3hj5B1 GLU 196 HA 0.02 0.07 0.39 -0.75 4.29 4.02 3hj5B1 GLU 196 HB2 -0.00 -0.07 0.06 -0.04 2.09 2.04 3hj5B1 GLU 196 HB3 -0.02 0.00 0.13 -0.04 1.99 2.06 3hj5B1 GLU 196 HG2 -0.02 0.10 -0.12 -0.04 2.34 2.25 3hj5B1 GLU 196 HG3 -0.01 0.01 0.08 -0.04 2.34 2.37 3hj5B1 ASN 197 H -0.12 0.52 -0.16 -0.55 8.53 8.22 3hj5B1 ASN 197 HA -0.09 0.15 0.71 -0.75 4.76 4.77 3hj5B1 ASN 197 HB2 -0.38 0.08 0.19 -0.04 2.88 2.73 3hj5B1 ASN 197 HB3 -0.31 -0.09 0.05 -0.04 2.79 2.39 3hj5B1 ASN 197 HD21 -0.10 0.05 -0.02 -0.04 7.03 6.92 3hj5B1 ASN 197 HD22 -0.15 -0.06 -0.01 -0.04 7.74 7.48 3hj5B1 PHE 198 H -0.01 0.25 -0.11 -0.55 8.34 7.91 3hj5B1 PHE 198 HA -0.01 -0.03 0.52 -0.75 4.62 4.35 3hj5B1 PHE 198 HB2 -0.01 0.11 0.10 -0.04 3.15 3.31 3hj5B1 PHE 198 HB3 -0.01 -0.15 0.01 -0.04 3.06 2.87 3hj5B1 PHE 198 HD2 -0.00 -0.06 -0.11 -0.04 7.28 7.07 3hj5B1 PHE 198 HE2 0.01 -0.08 -0.13 -0.04 7.38 7.14 3hj5B1 PHE 198 HZ 0.01 0.00 -0.05 -0.04 7.32 7.24 3hj5B1 THR 199 H 0.11 -0.03 0.23 -0.55 8.28 8.05 3hj5B1 THR 199 HA 0.06 0.31 0.67 -0.75 4.39 4.68 3hj5B1 THR 199 HB 0.01 -0.00 0.22 -0.04 4.32 4.51 3hj5B1 THR 199 HG23 -0.04 0.08 0.02 -0.04 1.22 1.24 3hj5B1 GLU 200 H 0.01 0.26 0.17 -0.55 8.60 8.50 3hj5B1 GLU 200 HA 0.01 0.10 0.42 -0.75 4.29 4.06 3hj5B1 GLU 200 HB2 -0.01 0.02 0.16 -0.04 2.09 2.22 3hj5B1 GLU 200 HB3 -0.01 0.01 -0.06 -0.04 1.99 1.90 3hj5B1 GLU 200 HG2 -0.01 -0.00 0.09 -0.04 2.34 2.38 3hj5B1 GLU 200 HG3 -0.01 0.04 0.09 -0.04 2.34 2.42 3hj5B1 THR 201 H 0.01 0.02 -0.48 -0.55 8.28 7.27 3hj5B1 THR 201 HA 0.00 0.17 0.47 -0.75 4.39 4.28 3hj5B1 THR 201 HB 0.00 -0.03 0.07 -0.04 4.32 4.33 3hj5B1 THR 201 HG23 0.02 0.01 -0.05 -0.04 1.22 1.16 3hj5B1 ASP 202 H 0.06 0.08 0.02 -0.55 8.40 8.01 3hj5B1 ASP 202 HA 0.02 0.03 0.37 -0.75 4.63 4.30 3hj5B1 ASP 202 HB2 0.23 0.06 0.08 -0.04 2.71 3.04 3hj5B1 ASP 202 HB3 0.11 0.04 0.05 -0.04 2.70 2.86 3hj5B1 VAL 203 H 0.01 0.48 -0.27 -0.55 8.24 7.91 3hj5B1 VAL 203 HA -0.10 0.01 0.39 -0.75 4.13 3.68 3hj5B1 VAL 203 HB -0.01 0.09 0.02 -0.04 2.12 2.18 3hj5B1 VAL 203 HG13 -0.02 -0.00 -0.14 -0.04 0.97 0.76 3hj5B1 VAL 203 HG23 0.01 0.03 -0.07 -0.04 0.95 0.88 3hj5B1 LYS 204 H -0.02 0.42 -0.13 -0.55 8.42 8.14 3hj5B1 LYS 204 HA -0.02 0.00 0.41 -0.75 4.32 3.96 3hj5B1 LYS 204 HB2 -0.01 -0.02 0.14 -0.04 1.87 1.95 3hj5B1 LYS 204 HB3 -0.01 0.15 0.23 -0.04 1.79 2.12 3hj5B1 LYS 204 HG2 -0.01 -0.02 -0.12 -0.04 1.46 1.27 3hj5B1 LYS 204 HG3 -0.01 -0.03 0.07 -0.04 1.46 1.45 3hj5B1 LYS 204 HD2 -0.00 -0.01 0.01 -0.04 1.69 1.65 3hj5B1 LYS 204 HD3 -0.00 0.03 0.01 -0.04 1.68 1.68 3hj5B1 LYS 204 HE2 0.00 -0.02 -0.02 -0.04 2.99 2.92 3hj5B1 LYS 204 HE3 0.00 -0.01 -0.06 -0.04 2.99 2.88 3hj5B1 MET 205 H -0.02 0.51 -0.24 -0.55 8.47 8.18 3hj5B1 MET 205 HA -0.01 0.08 0.56 -0.75 4.52 4.40 3hj5B1 MET 205 HB2 0.01 -0.02 -0.05 -0.04 2.15 2.06 3hj5B1 MET 205 HB3 0.00 -0.03 0.05 -0.04 2.03 2.01 3hj5B1 MET 205 HG2 0.01 -0.01 -0.17 -0.04 2.63 2.42 3hj5B1 MET 205 HG3 0.01 -0.03 0.03 -0.04 2.56 2.53 3hj5B1 MET 205 HE3 0.03 0.00 -0.03 -0.04 2.10 2.07 3hj5B1 MET 206 H -0.08 1.03 0.15 -0.55 8.47 9.03 3hj5B1 MET 206 HA -0.05 0.04 0.60 -0.75 4.52 4.36 3hj5B1 MET 206 HB2 -0.12 -0.05 0.09 -0.04 2.15 2.03 3hj5B1 MET 206 HB3 -0.16 -0.00 0.11 -0.04 2.03 1.93 3hj5B1 MET 206 HG2 -0.25 0.16 0.03 -0.04 2.63 2.52 3hj5B1 MET 206 HG3 -0.14 0.01 -0.19 -0.04 2.56 2.20 3hj5B1 MET 206 HE3 -1.03 -0.01 -0.08 -0.04 2.10 0.94 3hj5B1 GLU 207 H -0.06 0.54 -0.04 -0.55 8.60 8.49 3hj5B1 GLU 207 HA -0.05 0.02 0.45 -0.75 4.29 3.97 3hj5B1 GLU 207 HB2 -0.03 -0.03 0.06 -0.04 2.09 2.05 3hj5B1 GLU 207 HB3 -0.05 0.10 0.14 -0.04 1.99 2.14 3hj5B1 GLU 207 HG2 -0.03 0.10 0.03 -0.04 2.34 2.40 3hj5B1 GLU 207 HG3 -0.02 -0.03 -0.14 -0.04 2.34 2.11 3hj5B1 ARG 208 H -0.03 0.29 -0.49 -0.55 8.46 7.68 3hj5B1 ARG 208 HA -0.01 0.02 0.40 -0.75 4.34 4.00 3hj5B1 ARG 208 HB2 -0.01 0.12 0.15 -0.04 1.90 2.12 3hj5B1 ARG 208 HB3 -0.01 0.13 0.11 -0.04 1.80 2.00 3hj5B1 ARG 208 HG2 -0.00 -0.04 -0.01 -0.04 1.67 1.58 3hj5B1 ARG 208 HG3 -0.01 -0.03 0.07 -0.04 1.67 1.66 3hj5B1 ARG 208 HD2 -0.00 0.01 0.03 -0.04 3.22 3.21 3hj5B1 ARG 208 HD3 0.00 0.02 0.03 -0.04 3.22 3.23 3hj5B1 VAL 209 H -0.02 0.33 -0.12 -0.55 8.24 7.89 3hj5B1 VAL 209 HA -0.00 0.02 0.50 -0.75 4.13 3.89 3hj5B1 VAL 209 HB -0.03 0.09 0.30 -0.04 2.12 2.43 3hj5B1 VAL 209 HG13 -0.01 -0.02 -0.12 -0.04 0.97 0.78 3hj5B1 VAL 209 HG23 -0.00 0.07 0.07 -0.04 0.95 1.05 3hj5B1 VAL 210 H -0.03 0.90 -0.03 -0.55 8.24 8.53 3hj5B1 VAL 210 HA -0.01 -0.02 0.38 -0.75 4.13 3.72 3hj5B1 VAL 210 HB -0.03 0.11 0.13 -0.04 2.12 2.28 3hj5B1 VAL 210 HG13 -0.02 -0.01 -0.08 -0.04 0.97 0.82 3hj5B1 VAL 210 HG23 -0.03 -0.01 0.00 -0.04 0.95 0.87 3hj5B1 GLU 211 H -0.01 0.52 -0.23 -0.55 8.60 8.33 3hj5B1 GLU 211 HA -0.01 0.02 0.55 -0.75 4.29 4.09 3hj5B1 GLU 211 HB2 -0.01 0.08 0.13 -0.04 2.09 2.25 3hj5B1 GLU 211 HB3 -0.01 0.11 0.17 -0.04 1.99 2.22 3hj5B1 GLU 211 HG2 -0.01 -0.03 -0.16 -0.04 2.34 2.10 3hj5B1 GLU 211 HG3 -0.01 -0.03 0.04 -0.04 2.34 2.30 3hj5B1 GLN 212 H -0.00 0.47 -0.09 -0.55 8.47 8.29 3hj5B1 GLN 212 HA 0.01 0.01 0.49 -0.75 4.36 4.12 3hj5B1 GLN 212 HB2 0.00 0.22 0.23 -0.04 2.15 2.56 3hj5B1 GLN 212 HB3 0.01 -0.05 0.03 -0.04 2.02 1.97 3hj5B1 GLN 212 HG2 0.00 0.17 0.15 -0.04 2.40 2.68 3hj5B1 GLN 212 HG3 0.00 -0.02 0.07 -0.04 2.39 2.40 3hj5B1 GLN 212 HE21 0.00 -0.01 0.00 -0.04 6.97 6.92 3hj5B1 GLN 212 HE22 0.00 0.04 0.02 -0.04 7.69 7.70 3hj5B1 MET 213 H 0.00 0.47 -0.08 -0.55 8.47 8.31 3hj5B1 MET 213 HA 0.01 0.02 0.44 -0.75 4.52 4.24 3hj5B1 MET 213 HB2 0.00 0.06 0.14 -0.04 2.15 2.31 3hj5B1 MET 213 HB3 0.01 -0.01 -0.02 -0.04 2.03 1.96 3hj5B1 MET 213 HG2 0.01 -0.03 0.05 -0.04 2.63 2.62 3hj5B1 MET 213 HG3 0.00 0.04 0.04 -0.04 2.56 2.60 3hj5B1 MET 213 HE3 0.00 -0.00 -0.02 -0.04 2.10 2.04 3hj5B1 CYS 214 H 0.01 0.45 -0.36 -0.55 8.50 8.05 3hj5B1 CYS 214 HA 0.03 0.06 0.72 -0.75 4.58 4.63 3hj5B1 CYS 214 HB2 0.01 0.13 0.19 -0.04 2.97 3.25 3hj5B1 CYS 214 HB3 0.02 -0.07 0.07 -0.04 2.97 2.94 3hj5B1 ILE 215 H 0.02 0.54 -0.02 -0.55 8.25 8.24 3hj5B1 ILE 215 HA 0.07 0.02 0.55 -0.75 4.18 4.06 3hj5B1 ILE 215 HB 0.03 0.18 0.25 -0.04 1.89 2.31 3hj5B1 ILE 215 HG12 0.00 -0.06 0.08 -0.04 1.49 1.47 3hj5B1 ILE 215 HG13 0.01 0.27 0.12 -0.04 1.21 1.57 3hj5B1 ILE 215 HG23 0.05 -0.02 -0.09 -0.04 0.93 0.83 3hj5B1 ILE 215 HD13 0.00 -0.02 -0.01 -0.04 0.88 0.82 3hj5B1 THR 216 H 0.04 0.51 -0.14 -0.55 8.28 8.14 3hj5B1 THR 216 HA 0.04 0.03 0.44 -0.75 4.39 4.15 3hj5B1 THR 216 HB 0.02 0.12 0.03 -0.04 4.32 4.45 3hj5B1 THR 216 HG23 0.02 -0.02 0.03 -0.04 1.22 1.21 3hj5B1 GLN 217 H 0.05 0.23 -0.53 -0.55 8.47 7.67 3hj5B1 GLN 217 HA 0.02 0.06 0.59 -0.75 4.36 4.27 3hj5B1 GLN 217 HB2 0.02 0.14 0.17 -0.04 2.15 2.44 3hj5B1 GLN 217 HB3 0.04 0.09 0.16 -0.04 2.02 2.28 3hj5B1 GLN 217 HG2 0.01 0.00 0.03 -0.04 2.40 2.40 3hj5B1 GLN 217 HG3 0.01 -0.06 0.03 -0.04 2.39 2.33 3hj5B1 GLN 217 HE21 0.00 0.01 0.01 -0.04 6.97 6.94 3hj5B1 GLN 217 HE22 -0.00 -0.01 0.02 -0.04 7.69 7.65 3hj5B1 TYR 218 H 0.16 0.57 -0.02 -0.55 8.29 8.44 3hj5B1 TYR 218 HA 0.00 0.02 0.56 -0.75 4.56 4.39 3hj5B1 TYR 218 HB2 0.00 0.02 0.15 -0.04 3.06 3.19 3hj5B1 TYR 218 HB3 0.01 0.13 0.21 -0.04 2.98 3.28 3hj5B1 TYR 218 HD2 0.01 0.03 -0.04 -0.04 7.15 7.11 3hj5B1 TYR 218 HE2 0.03 0.01 -0.02 -0.04 6.85 6.83 3hj5B1 GLU 219 H 0.09 0.45 -0.22 -0.55 8.60 8.37 3hj5B1 GLU 219 HA -0.16 0.03 0.45 -0.75 4.29 3.84 3hj5B1 GLU 219 HB2 0.04 0.09 0.12 -0.04 2.09 2.30 3hj5B1 GLU 219 HB3 0.01 -0.00 -0.01 -0.04 1.99 1.95 3hj5B1 GLU 219 HG2 0.06 -0.01 0.02 -0.04 2.34 2.37 3hj5B1 GLU 219 HG3 0.14 -0.04 -0.01 -0.04 2.34 2.39 3hj5B1 ARG 220 H -0.02 0.36 -0.26 -0.55 8.46 7.99 3hj5B1 ARG 220 HA -0.02 0.05 0.63 -0.75 4.34 4.25 3hj5B1 ARG 220 HB2 -0.00 0.01 0.14 -0.04 1.90 2.01 3hj5B1 ARG 220 HB3 -0.01 0.05 0.23 -0.04 1.80 2.03 3hj5B1 ARG 220 HG2 -0.01 0.01 -0.30 -0.04 1.67 1.33 3hj5B1 ARG 220 HG3 -0.01 -0.04 0.02 -0.04 1.67 1.60 3hj5B1 ARG 220 HD2 -0.00 -0.01 -0.00 -0.04 3.22 3.17 3hj5B1 ARG 220 HD3 -0.00 -0.03 -0.02 -0.04 3.22 3.13 3hj5B1 GLU 221 H -0.08 0.71 -0.10 -0.55 8.60 8.58 3hj5B1 GLU 221 HA -0.04 0.01 0.34 -0.75 4.29 3.84 3hj5B1 GLU 221 HB2 -0.04 0.16 0.18 -0.04 2.09 2.35 3hj5B1 GLU 221 HB3 -0.12 -0.02 0.22 -0.04 1.99 2.02 3hj5B1 GLU 221 HG2 -0.05 -0.03 0.00 -0.04 2.34 2.22 3hj5B1 GLU 221 HG3 -0.10 -0.02 -0.08 -0.04 2.34 2.11 3hj5B1 SER 222 H -0.38 0.78 0.12 -0.55 8.46 8.44 3hj5B1 SER 222 HA -0.03 0.00 0.42 -0.75 4.49 4.14 3hj5B1 SER 222 HB2 0.23 -0.03 -0.00 -0.04 3.95 4.11 3hj5B1 SER 222 HB3 -0.53 -0.04 0.11 -0.04 3.93 3.43 3hj5B1 GLN 223 H -0.07 0.32 -0.37 -0.55 8.47 7.80 3hj5B1 GLN 223 HA 0.06 -0.02 0.36 -0.75 4.36 4.01 3hj5B1 GLN 223 HB2 -0.02 0.64 0.29 -0.04 2.15 3.02 3hj5B1 GLN 223 HB3 0.00 0.01 0.08 -0.04 2.02 2.06 3hj5B1 GLN 223 HG2 0.02 -0.02 -0.01 -0.04 2.40 2.35 3hj5B1 GLN 223 HG3 0.01 -0.06 0.07 -0.04 2.39 2.37 3hj5B1 GLN 223 HE21 0.00 -0.06 -0.01 -0.04 6.97 6.86 3hj5B1 GLN 223 HE22 0.00 0.01 0.00 -0.04 7.69 7.66 3hj5B1 ALA 224 H 0.01 0.39 -0.29 -0.55 8.40 7.97 3hj5B1 ALA 224 HA 0.01 0.03 0.41 -0.75 4.34 4.04 3hj5B1 ALA 224 HB3 0.00 0.01 0.07 -0.04 1.41 1.45 3hj5B1 TYR 225 H 0.06 0.32 -0.20 -0.55 8.29 7.92 3hj5B1 TYR 225 HA -0.18 -0.03 0.37 -0.75 4.56 3.97 3hj5B1 TYR 225 HB2 -0.21 0.04 0.09 -0.04 3.06 2.94 3hj5B1 TYR 225 HB3 -0.50 0.06 0.14 -0.04 2.98 2.64 3hj5B1 TYR 225 HD2 -0.72 0.01 -0.01 -0.04 7.15 6.40 3hj5B1 TYR 225 HE2 -0.15 -0.03 0.01 -0.04 6.85 6.65 3hj5B1 TYR 226 H 0.09 0.46 -0.51 -0.55 8.29 7.79 3hj5B1 TYR 226 HA -0.17 0.11 0.98 -0.75 4.56 4.72 3hj5B1 TYR 226 HB2 -0.02 0.06 0.18 -0.04 3.06 3.24 3hj5B1 TYR 226 HB3 -0.04 -0.07 0.09 -0.04 2.98 2.92 3hj5B1 TYR 226 HD2 -0.01 0.15 -0.04 -0.04 7.15 7.21 3hj5B1 TYR 226 HE2 0.11 -0.06 -0.03 -0.04 6.85 6.82 3hj5B1 GLN 227 H -0.08 0.20 -0.17 -0.55 8.47 7.87 3hj5B1 GLN 227 HA 0.01 0.24 0.81 -0.75 4.36 4.67 3hj5B1 GLN 227 HB2 -0.03 0.05 0.07 -0.04 2.15 2.20 3hj5B1 GLN 227 HB3 -0.01 -0.07 0.07 -0.04 2.02 1.98 3hj5B1 GLN 227 HG2 0.01 -0.03 -0.02 -0.04 2.40 2.32 3hj5B1 GLN 227 HG3 0.01 0.14 -0.22 -0.04 2.39 2.28 3hj5B1 GLN 227 HE21 -0.00 -0.05 0.01 -0.04 6.97 6.89 3hj5B1 GLN 227 HE22 -0.00 -0.03 0.02 -0.04 7.69 7.63