============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. TYR 4 0.840 6.192 17.871 31.555 -99.200 -91.000 HIS 16 0.900 14.472 -10.402 26.444 -99.200 -91.000 PHE 17 1.000 6.867 -6.570 25.722 -99.200 -91.000 TYR 21 0.840 -1.023 -10.869 20.614 -99.200 -91.000 TYR 25 0.840 0.412 -5.786 18.937 -99.200 -91.000 TYR 26 0.840 8.868 -4.425 21.307 -99.200 -91.000 HIS 31 0.900 6.014 -0.058 12.224 -99.200 -91.000 TYR 33 0.840 4.050 0.599 20.305 -99.200 -91.000 TYR 38 0.840 7.109 15.937 23.930 -99.200 -91.000 TYR 39 0.840 14.248 15.700 29.252 -99.200 -91.000 TYR 45 0.840 13.210 21.218 44.838 -99.200 -91.000 PHE 51 1.000 13.617 12.722 34.131 -99.200 -91.000 HIS 53 0.900 3.332 8.462 38.123 -99.200 -91.000 HIS 63 0.900 3.055 7.648 19.744 -99.200 -91.000 PHE 74 1.000 -4.659 -0.591 8.929 -99.200 -91.000 TYR 94 0.840 -20.566 -10.826 -8.950 -99.200 -91.000 TYR 101 0.840 -27.422 -7.618 -15.146 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hj5A1 LEU 125 HA -0.04 -0.03 0.19 -0.75 4.35 3.72 3hj5A1 LEU 125 HB2 -0.05 -0.01 0.05 -0.04 1.64 1.60 3hj5A1 LEU 125 HB3 -0.01 -0.05 0.09 -0.04 1.64 1.63 3hj5A1 LEU 125 HG -0.21 -0.02 -0.03 -0.04 1.64 1.33 3hj5A1 LEU 125 HD13 -0.12 0.00 -0.03 -0.04 0.93 0.74 3hj5A1 LEU 125 HD23 0.00 0.02 -0.20 -0.04 0.89 0.67 3hj5A1 GLY 126 H 0.01 0.15 0.10 -0.55 8.43 8.15 3hj5A1 GLY 126 HA2 -0.01 0.01 0.29 -0.51 4.01 3.79 3hj5A1 GLY 126 HA3 0.01 0.11 0.81 -0.51 4.01 4.43 3hj5A1 GLY 127 H -0.17 0.15 0.13 -0.55 8.43 7.99 3hj5A1 GLY 127 HA2 -0.08 0.10 0.32 -0.51 4.01 3.84 3hj5A1 GLY 127 HA3 -0.17 -0.02 0.33 -0.51 4.01 3.64 3hj5A1 TYR 128 H 0.00 0.08 -0.71 -0.55 8.29 7.10 3hj5A1 TYR 128 HA -0.14 0.14 0.46 -0.75 4.56 4.27 3hj5A1 TYR 128 HB2 -0.08 0.01 -0.11 -0.04 3.06 2.84 3hj5A1 TYR 128 HB3 -0.01 0.02 -0.23 -0.04 2.98 2.72 3hj5A1 TYR 128 HD2 -0.08 0.12 -0.34 -0.04 7.15 6.80 3hj5A1 TYR 128 HE2 -0.07 -0.02 -0.06 -0.04 6.85 6.66 3hj5A1 VAL 129 H -0.25 0.26 0.37 -0.55 8.24 8.06 3hj5A1 VAL 129 HA 0.04 0.15 0.76 -0.75 4.13 4.33 3hj5A1 VAL 129 HB -0.36 -0.06 0.02 -0.04 2.12 1.68 3hj5A1 VAL 129 HG13 0.03 0.02 -0.00 -0.04 0.97 0.98 3hj5A1 VAL 129 HG23 -0.08 0.04 0.03 -0.04 0.95 0.89 3hj5A1 LEU 130 H 0.06 0.14 0.11 -0.55 8.37 8.14 3hj5A1 LEU 130 HA -0.19 0.16 0.94 -0.75 4.35 4.50 3hj5A1 LEU 130 HB2 -0.25 0.00 -0.00 -0.04 1.64 1.34 3hj5A1 LEU 130 HB3 -0.05 -0.06 0.14 -0.04 1.64 1.63 3hj5A1 LEU 130 HG -0.18 0.16 -0.28 -0.04 1.64 1.30 3hj5A1 LEU 130 HD13 -1.04 0.04 -0.28 -0.04 0.93 -0.38 3hj5A1 LEU 130 HD23 -0.12 -0.02 -0.07 -0.04 0.89 0.64 3hj5A1 GLY 131 H 0.17 0.91 0.43 -0.55 8.43 9.40 3hj5A1 GLY 131 HA2 0.24 -0.07 0.34 -0.51 4.01 4.01 3hj5A1 GLY 131 HA3 0.07 -0.04 0.34 -0.51 4.01 3.87 3hj5A1 SER 132 H 0.04 0.02 0.16 -0.55 8.46 8.14 3hj5A1 SER 132 HA 0.01 0.11 0.51 -0.75 4.49 4.36 3hj5A1 SER 132 HB2 0.01 -0.01 0.11 -0.04 3.95 4.02 3hj5A1 SER 132 HB3 0.03 -0.01 0.13 -0.04 3.93 4.04 3hj5A1 ALA 133 H 0.00 0.05 0.13 -0.55 8.40 8.04 3hj5A1 ALA 133 HA -0.00 0.05 0.18 -0.75 4.34 3.81 3hj5A1 ALA 133 HB3 0.00 -0.00 0.06 -0.04 1.41 1.43 3hj5A1 MET 134 H 0.00 0.72 0.36 -0.55 8.47 9.00 3hj5A1 MET 134 HA 0.00 0.14 1.09 -0.75 4.52 5.01 3hj5A1 MET 134 HB2 0.00 -0.06 0.14 -0.04 2.15 2.19 3hj5A1 MET 134 HB3 -0.00 -0.01 -0.01 -0.04 2.03 1.96 3hj5A1 MET 134 HG2 -0.00 -0.04 0.07 -0.04 2.63 2.62 3hj5A1 MET 134 HG3 0.01 0.21 0.01 -0.04 2.56 2.74 3hj5A1 MET 134 HE3 -0.02 -0.03 -0.02 -0.04 2.10 2.00 3hj5A1 SER 135 H 0.01 0.05 0.15 -0.55 8.46 8.11 3hj5A1 SER 135 HA 0.02 0.02 0.54 -0.75 4.49 4.31 3hj5A1 SER 135 HB2 0.01 -0.03 0.12 -0.04 3.95 4.01 3hj5A1 SER 135 HB3 0.01 -0.04 0.09 -0.04 3.93 3.95 3hj5A1 ARG 136 H 0.03 0.05 0.17 -0.55 8.46 8.16 3hj5A1 ARG 136 HA 0.06 0.18 0.53 -0.75 4.34 4.35 3hj5A1 ARG 136 HB2 0.07 -0.06 0.03 -0.04 1.90 1.90 3hj5A1 ARG 136 HB3 0.10 0.06 0.05 -0.04 1.80 1.97 3hj5A1 ARG 136 HG2 0.04 0.11 0.01 -0.04 1.67 1.79 3hj5A1 ARG 136 HG3 0.03 -0.09 0.12 -0.04 1.67 1.68 3hj5A1 ARG 136 HD2 0.00 -0.08 -0.02 -0.04 3.22 3.08 3hj5A1 ARG 136 HD3 0.01 0.01 -0.07 -0.04 3.22 3.14 3hj5A1 PRO 137 HA 0.05 0.01 0.42 -0.51 4.44 4.41 3hj5A1 PRO 137 HB2 0.07 -0.02 -0.06 -0.04 2.28 2.22 3hj5A1 PRO 137 HB3 0.01 0.01 -0.02 -0.04 2.02 1.98 3hj5A1 PRO 137 HG2 0.06 0.02 0.02 -0.04 2.03 2.09 3hj5A1 PRO 137 HG3 0.04 0.04 0.02 -0.04 2.03 2.09 3hj5A1 PRO 137 HD2 0.12 0.11 0.17 -0.04 3.68 4.04 3hj5A1 PRO 137 HD3 0.06 0.30 0.22 -0.04 3.65 4.19 3hj5A1 ILE 138 H 0.04 0.14 0.13 -0.55 8.25 8.01 3hj5A1 ILE 138 HA 0.09 0.16 0.82 -0.75 4.18 4.49 3hj5A1 ILE 138 HB 0.06 -0.04 0.17 -0.04 1.89 2.04 3hj5A1 ILE 138 HG12 0.06 0.01 0.01 -0.04 1.49 1.53 3hj5A1 ILE 138 HG13 0.07 0.10 -0.13 -0.04 1.21 1.21 3hj5A1 ILE 138 HG23 0.11 -0.01 -0.17 -0.04 0.93 0.81 3hj5A1 ILE 138 HD13 0.04 -0.01 0.00 -0.04 0.88 0.88 3hj5A1 ILE 139 H -0.19 0.27 0.06 -0.55 8.25 7.84 3hj5A1 ILE 139 HA -0.18 0.20 0.97 -0.75 4.18 4.41 3hj5A1 ILE 139 HB -1.13 -0.01 -0.05 -0.04 1.89 0.65 3hj5A1 ILE 139 HG12 -0.23 0.04 -0.23 -0.04 1.49 1.02 3hj5A1 ILE 139 HG13 -0.20 -0.12 -0.82 -0.04 1.21 0.03 3hj5A1 ILE 139 HG23 -0.89 -0.01 -0.19 -0.04 0.93 -0.20 3hj5A1 ILE 139 HD13 -0.17 0.01 -0.12 -0.04 0.88 0.56 3hj5A1 HIS 140 H -0.06 0.22 0.02 -0.55 8.41 8.04 3hj5A1 HIS 140 HA -0.09 0.16 0.82 -0.75 4.63 4.77 3hj5A1 HIS 140 HB2 -0.11 -0.03 0.17 -0.04 3.26 3.26 3hj5A1 HIS 140 HB3 -0.05 0.07 0.07 -0.04 3.20 3.24 3hj5A1 HIS 140 HD2 -0.01 0.01 -0.02 -0.04 6.97 6.90 3hj5A1 HIS 140 HE1 -0.02 0.01 -0.13 -0.04 7.75 7.56 3hj5A1 PHE 141 H -0.03 0.20 -0.14 -0.55 8.34 7.81 3hj5A1 PHE 141 HA -0.00 0.11 0.56 -0.75 4.62 4.53 3hj5A1 PHE 141 HB2 -0.00 -0.02 -0.07 -0.04 3.15 3.01 3hj5A1 PHE 141 HB3 0.01 -0.11 0.07 -0.04 3.06 2.98 3hj5A1 PHE 141 HD2 -0.07 0.01 -0.09 -0.04 7.28 7.09 3hj5A1 PHE 141 HE2 -0.56 0.06 -0.07 -0.04 7.38 6.76 3hj5A1 PHE 141 HZ -0.30 0.07 -0.08 -0.04 7.32 6.98 3hj5A1 GLY 142 H 0.18 0.09 0.13 -0.55 8.43 8.28 3hj5A1 GLY 142 HA2 0.08 0.13 0.33 -0.51 4.01 4.04 3hj5A1 GLY 142 HA3 0.09 -0.00 0.34 -0.51 4.01 3.93 3hj5A1 SER 143 H 0.12 -0.04 -0.06 -0.55 8.46 7.93 3hj5A1 SER 143 HA 0.08 0.30 0.62 -0.75 4.49 4.73 3hj5A1 SER 143 HB2 0.10 -0.15 0.17 -0.04 3.95 4.03 3hj5A1 SER 143 HB3 0.07 0.14 0.05 -0.04 3.93 4.15 3hj5A1 ASP 144 H 0.09 0.20 0.17 -0.55 8.40 8.30 3hj5A1 ASP 144 HA 0.07 0.21 0.57 -0.75 4.63 4.73 3hj5A1 ASP 144 HB2 0.06 0.07 0.11 -0.04 2.71 2.90 3hj5A1 ASP 144 HB3 0.08 -0.00 0.05 -0.04 2.70 2.79 3hj5A1 TYR 145 H 0.19 0.05 -0.05 -0.55 8.29 7.93 3hj5A1 TYR 145 HA 0.05 0.16 0.48 -0.75 4.56 4.50 3hj5A1 TYR 145 HB2 0.02 0.06 0.10 -0.04 3.06 3.20 3hj5A1 TYR 145 HB3 0.00 -0.07 0.11 -0.04 2.98 2.98 3hj5A1 TYR 145 HD2 -0.01 -0.02 -0.06 -0.04 7.15 7.02 3hj5A1 TYR 145 HE2 -0.10 0.04 -0.03 -0.04 6.85 6.71 3hj5A1 GLU 146 H 0.13 0.04 -0.18 -0.55 8.60 8.04 3hj5A1 GLU 146 HA -0.18 0.12 0.36 -0.75 4.29 3.82 3hj5A1 GLU 146 HB2 0.02 -0.03 0.03 -0.04 2.09 2.07 3hj5A1 GLU 146 HB3 -0.51 0.09 0.00 -0.04 1.99 1.54 3hj5A1 GLU 146 HG2 0.02 0.08 -0.00 -0.04 2.34 2.40 3hj5A1 GLU 146 HG3 0.12 -0.11 0.05 -0.04 2.34 2.36 3hj5A1 ASP 147 H 0.08 0.36 -0.28 -0.55 8.40 8.01 3hj5A1 ASP 147 HA 0.27 0.05 0.28 -0.75 4.63 4.47 3hj5A1 ASP 147 HB2 0.09 0.11 0.17 -0.04 2.71 3.04 3hj5A1 ASP 147 HB3 0.08 0.01 -0.03 -0.04 2.70 2.71 3hj5A1 ARG 148 H 0.00 0.26 -0.61 -0.55 8.46 7.57 3hj5A1 ARG 148 HA 0.01 0.13 0.76 -0.75 4.34 4.50 3hj5A1 ARG 148 HB2 0.01 -0.01 0.06 -0.04 1.90 1.92 3hj5A1 ARG 148 HB3 -0.02 0.15 0.18 -0.04 1.80 2.07 3hj5A1 ARG 148 HG2 -0.06 -0.02 -0.32 -0.04 1.67 1.24 3hj5A1 ARG 148 HG3 -0.02 -0.02 0.04 -0.04 1.67 1.63 3hj5A1 ARG 148 HD2 0.01 0.00 -0.00 -0.04 3.22 3.19 3hj5A1 ARG 148 HD3 0.02 0.00 -0.02 -0.04 3.22 3.18 3hj5A1 TYR 149 H -0.15 0.93 0.21 -0.55 8.29 8.73 3hj5A1 TYR 149 HA -0.24 -0.00 0.55 -0.75 4.56 4.12 3hj5A1 TYR 149 HB2 -1.03 -0.01 0.09 -0.04 3.06 2.08 3hj5A1 TYR 149 HB3 -0.37 -0.00 0.13 -0.04 2.98 2.69 3hj5A1 TYR 149 HD2 -0.14 -0.00 -0.16 -0.04 7.15 6.81 3hj5A1 TYR 149 HE2 0.10 0.02 -0.05 -0.04 6.85 6.88 3hj5A1 TYR 150 H 0.12 0.68 -0.22 -0.55 8.29 8.32 3hj5A1 TYR 150 HA 0.00 0.04 0.30 -0.75 4.56 4.14 3hj5A1 TYR 150 HB2 -0.10 -0.07 0.01 -0.04 3.06 2.86 3hj5A1 TYR 150 HB3 0.03 0.14 0.03 -0.04 2.98 3.14 3hj5A1 TYR 150 HD2 0.22 0.05 -0.10 -0.04 7.15 7.27 3hj5A1 TYR 150 HE2 0.16 0.01 0.00 -0.04 6.85 6.99 3hj5A1 ARG 151 H 0.05 0.14 -0.36 -0.55 8.46 7.73 3hj5A1 ARG 151 HA -0.16 0.06 0.57 -0.75 4.34 4.06 3hj5A1 ARG 151 HB2 0.04 0.18 0.29 -0.04 1.90 2.38 3hj5A1 ARG 151 HB3 -0.04 0.04 0.20 -0.04 1.80 1.96 3hj5A1 ARG 151 HG2 -0.06 -0.02 -0.04 -0.04 1.67 1.50 3hj5A1 ARG 151 HG3 -0.02 -0.00 0.11 -0.04 1.67 1.72 3hj5A1 ARG 151 HD2 -0.01 -0.02 0.03 -0.04 3.22 3.18 3hj5A1 ARG 151 HD3 0.01 0.01 0.05 -0.04 3.22 3.25 3hj5A1 GLU 152 H -0.18 0.53 -0.18 -0.55 8.60 8.23 3hj5A1 GLU 152 HA -0.13 0.06 0.46 -0.75 4.29 3.92 3hj5A1 GLU 152 HB2 -0.25 0.11 0.14 -0.04 2.09 2.04 3hj5A1 GLU 152 HB3 -0.13 -0.15 0.15 -0.04 1.99 1.81 3hj5A1 GLU 152 HG2 -0.09 -0.04 0.03 -0.04 2.34 2.20 3hj5A1 GLU 152 HG3 -0.11 0.27 0.12 -0.04 2.34 2.58 3hj5A1 ASN 153 H -0.34 0.22 -0.41 -0.55 8.53 7.46 3hj5A1 ASN 153 HA -0.25 0.21 0.95 -0.75 4.76 4.92 3hj5A1 ASN 153 HB2 -0.52 0.11 0.02 -0.04 2.88 2.44 3hj5A1 ASN 153 HB3 -0.47 -0.02 0.09 -0.04 2.79 2.35 3hj5A1 ASN 153 HD21 -0.84 -0.13 -0.01 -0.04 7.03 6.01 3hj5A1 ASN 153 HD22 -1.47 0.40 0.10 -0.04 7.74 6.73 3hj5A1 MET 154 H -0.41 0.35 -0.04 -0.55 8.47 7.82 3hj5A1 MET 154 HA -0.63 0.05 0.39 -0.75 4.52 3.58 3hj5A1 MET 154 HB2 -0.24 -0.01 0.10 -0.04 2.15 1.96 3hj5A1 MET 154 HB3 -0.93 0.20 0.18 -0.04 2.03 1.44 3hj5A1 MET 154 HG2 -0.24 -0.00 0.06 -0.04 2.63 2.40 3hj5A1 MET 154 HG3 -0.13 0.01 -0.28 -0.04 2.56 2.11 3hj5A1 MET 154 HE3 -0.33 0.05 0.10 -0.04 2.10 1.88 3hj5A1 HIS 155 H -0.00 0.11 -0.29 -0.55 8.41 7.68 3hj5A1 HIS 155 HA -0.10 0.09 0.41 -0.75 4.63 4.28 3hj5A1 HIS 155 HB2 -0.08 0.00 0.10 -0.04 3.26 3.25 3hj5A1 HIS 155 HB3 -0.12 -0.04 0.07 -0.04 3.20 3.07 3hj5A1 HIS 155 HD2 -0.06 -0.00 -0.10 -0.04 6.97 6.76 3hj5A1 HIS 155 HE1 -0.14 0.02 0.04 -0.04 7.75 7.63 3hj5A1 ARG 156 H -0.66 0.35 -0.64 -0.55 8.46 6.96 3hj5A1 ARG 156 HA -0.26 0.11 0.58 -0.75 4.34 4.02 3hj5A1 ARG 156 HB2 -0.55 0.14 0.07 -0.04 1.90 1.51 3hj5A1 ARG 156 HB3 -0.13 -0.05 0.09 -0.04 1.80 1.66 3hj5A1 ARG 156 HG2 -0.49 0.05 -0.03 -0.04 1.67 1.15 3hj5A1 ARG 156 HG3 -1.12 -0.11 -0.06 -0.04 1.67 0.34 3hj5A1 ARG 156 HD2 -0.20 -0.03 -0.04 -0.04 3.22 2.91 3hj5A1 ARG 156 HD3 -0.33 -0.05 0.05 -0.04 3.22 2.85 3hj5A1 TYR 157 H -0.20 0.42 -0.20 -0.55 8.29 7.76 3hj5A1 TYR 157 HA -0.17 0.14 0.69 -0.75 4.56 4.47 3hj5A1 TYR 157 HB2 -0.02 0.06 0.06 -0.04 3.06 3.12 3hj5A1 TYR 157 HB3 -0.09 -0.00 0.10 -0.04 2.98 2.94 3hj5A1 TYR 157 HD2 0.07 0.08 -0.25 -0.04 7.15 7.02 3hj5A1 TYR 157 HE2 0.13 -0.05 -0.09 -0.04 6.85 6.80 3hj5A1 PRO 158 HA 0.04 0.03 0.41 -0.51 4.44 4.41 3hj5A1 PRO 158 HB2 -0.03 0.13 0.05 -0.04 2.28 2.39 3hj5A1 PRO 158 HB3 -0.05 0.05 0.12 -0.04 2.02 2.10 3hj5A1 PRO 158 HG2 -0.10 -0.02 0.08 -0.04 2.03 1.96 3hj5A1 PRO 158 HG3 -0.25 0.04 0.04 -0.04 2.03 1.83 3hj5A1 PRO 158 HD2 -0.17 0.03 0.18 -0.04 3.68 3.69 3hj5A1 PRO 158 HD3 -0.99 0.17 0.20 -0.04 3.65 2.99 3hj5A1 ASN 159 H 0.03 0.11 0.20 -0.55 8.53 8.33 3hj5A1 ASN 159 HA 0.03 0.18 0.59 -0.75 4.76 4.80 3hj5A1 ASN 159 HB2 0.02 0.03 0.13 -0.04 2.88 3.02 3hj5A1 ASN 159 HB3 0.03 0.07 0.09 -0.04 2.79 2.94 3hj5A1 ASN 159 HD21 0.01 -0.02 -0.02 -0.04 7.03 6.96 3hj5A1 ASN 159 HD22 0.01 -0.01 -0.03 -0.04 7.74 7.67 3hj5A1 GLN 160 H -0.00 0.18 -0.09 -0.55 8.47 8.01 3hj5A1 GLN 160 HA -0.01 0.14 0.54 -0.75 4.36 4.28 3hj5A1 GLN 160 HB2 -0.03 0.26 -0.27 -0.04 2.15 2.07 3hj5A1 GLN 160 HB3 -0.01 -0.13 -0.34 -0.04 2.02 1.50 3hj5A1 GLN 160 HG2 -0.05 -0.10 -0.12 -0.04 2.40 2.08 3hj5A1 GLN 160 HG3 -0.13 0.10 -0.29 -0.04 2.39 2.02 3hj5A1 GLN 160 HE21 -0.01 -0.01 -0.04 -0.04 6.97 6.87 3hj5A1 GLN 160 HE22 -0.02 -0.00 -0.06 -0.04 7.69 7.57 3hj5A1 VAL 161 H -0.02 0.21 0.08 -0.55 8.24 7.96 3hj5A1 VAL 161 HA -0.00 0.25 0.83 -0.75 4.13 4.45 3hj5A1 VAL 161 HB 0.09 0.01 -0.14 -0.04 2.12 2.04 3hj5A1 VAL 161 HG13 0.03 0.02 -0.22 -0.04 0.97 0.76 3hj5A1 VAL 161 HG23 0.02 -0.02 -0.04 -0.04 0.95 0.86 3hj5A1 TYR 162 H 0.15 0.21 0.19 -0.55 8.29 8.29 3hj5A1 TYR 162 HA 0.11 0.28 0.99 -0.75 4.56 5.19 3hj5A1 TYR 162 HB2 -0.05 -0.08 0.09 -0.04 3.06 2.97 3hj5A1 TYR 162 HB3 -0.10 0.02 -0.13 -0.04 2.98 2.73 3hj5A1 TYR 162 HD2 0.01 0.06 -0.26 -0.04 7.15 6.92 3hj5A1 TYR 162 HE2 0.02 0.02 -0.11 -0.04 6.85 6.74 3hj5A1 TYR 163 H 0.16 0.67 0.27 -0.55 8.29 8.83 3hj5A1 TYR 163 HA -0.02 0.15 0.94 -0.75 4.56 4.88 3hj5A1 TYR 163 HB2 -0.52 -0.03 0.05 -0.04 3.06 2.51 3hj5A1 TYR 163 HB3 -0.01 -0.02 -0.25 -0.04 2.98 2.66 3hj5A1 TYR 163 HD2 0.17 0.06 -0.23 -0.04 7.15 7.11 3hj5A1 TYR 163 HE2 0.12 -0.04 -0.24 -0.04 6.85 6.66 3hj5A1 ARG 164 H -0.25 0.15 0.12 -0.55 8.46 7.94 3hj5A1 ARG 164 HA -0.25 0.25 0.92 -0.75 4.34 4.51 3hj5A1 ARG 164 HB2 -0.28 -0.02 -0.03 -0.04 1.90 1.52 3hj5A1 ARG 164 HB3 -0.10 -0.07 0.09 -0.04 1.80 1.68 3hj5A1 ARG 164 HG2 -0.08 0.15 -0.19 -0.04 1.67 1.51 3hj5A1 ARG 164 HG3 -0.28 0.05 -0.05 -0.04 1.67 1.34 3hj5A1 ARG 164 HD2 -0.36 -0.01 -0.06 -0.04 3.22 2.75 3hj5A1 ARG 164 HD3 -0.10 -0.06 -0.07 -0.04 3.22 2.95 3hj5A1 PRO 165 HA 0.32 -0.03 0.30 -0.51 4.44 4.51 3hj5A1 PRO 165 HB2 0.03 0.06 0.01 -0.04 2.28 2.33 3hj5A1 PRO 165 HB3 0.07 0.00 0.09 -0.04 2.02 2.14 3hj5A1 PRO 165 HG2 -0.07 0.08 0.12 -0.04 2.03 2.13 3hj5A1 PRO 165 HG3 -0.15 -0.00 0.11 -0.04 2.03 1.95 3hj5A1 PRO 165 HD2 -0.13 0.09 0.19 -0.04 3.68 3.79 3hj5A1 PRO 165 HD3 -0.28 0.19 0.38 -0.04 3.65 3.90 3hj5A1 MET 166 H 0.22 0.05 0.16 -0.55 8.47 8.35 3hj5A1 MET 166 HA 0.20 0.01 0.32 -0.75 4.52 4.30 3hj5A1 MET 166 HB2 0.09 -0.02 0.13 -0.04 2.15 2.31 3hj5A1 MET 166 HB3 0.06 0.05 0.04 -0.04 2.03 2.14 3hj5A1 MET 166 HG2 0.13 -0.03 0.10 -0.04 2.63 2.79 3hj5A1 MET 166 HG3 0.02 0.01 0.05 -0.04 2.56 2.60 3hj5A1 MET 166 HE3 -0.01 0.03 0.08 -0.04 2.10 2.16 3hj5A1 ASP 167 H 0.12 0.11 0.21 -0.55 8.40 8.30 3hj5A1 ASP 167 HA 0.06 0.16 0.24 -0.75 4.63 4.34 3hj5A1 ASP 167 HB2 0.14 -0.13 0.26 -0.04 2.71 2.94 3hj5A1 ASP 167 HB3 0.10 0.25 0.15 -0.04 2.70 3.15 3hj5A1 GLU 168 H 0.06 0.20 0.15 -0.55 8.60 8.47 3hj5A1 GLU 168 HA -0.09 0.18 0.34 -0.75 4.29 3.97 3hj5A1 GLU 168 HB2 -0.61 0.02 0.07 -0.04 2.09 1.53 3hj5A1 GLU 168 HB3 -0.31 0.05 0.15 -0.04 1.99 1.83 3hj5A1 GLU 168 HG2 -0.08 0.04 -0.00 -0.04 2.34 2.26 3hj5A1 GLU 168 HG3 -0.05 -0.06 0.07 -0.04 2.34 2.26 3hj5A1 TYR 169 H 0.26 0.06 -0.27 -0.55 8.29 7.78 3hj5A1 TYR 169 HA 0.02 0.27 0.87 -0.75 4.56 4.97 3hj5A1 TYR 169 HB2 0.02 0.01 -0.01 -0.04 3.06 3.04 3hj5A1 TYR 169 HB3 0.02 0.03 0.13 -0.04 2.98 3.12 3hj5A1 TYR 169 HD2 0.01 -0.02 -0.01 -0.04 7.15 7.09 3hj5A1 TYR 169 HE2 0.00 0.02 -0.01 -0.04 6.85 6.82 3hj5A1 SER 170 H 0.11 0.25 -0.26 -0.55 8.46 8.01 3hj5A1 SER 170 HA 0.16 0.06 0.39 -0.75 4.49 4.36 3hj5A1 SER 170 HB2 0.09 0.14 0.22 -0.04 3.95 4.35 3hj5A1 SER 170 HB3 0.18 0.02 -0.00 -0.04 3.93 4.08 3hj5A1 ASN 171 H 0.11 0.31 0.29 -0.55 8.53 8.70 3hj5A1 ASN 171 HA 0.04 0.20 0.89 -0.75 4.76 5.14 3hj5A1 ASN 171 HB2 0.05 -0.03 0.10 -0.04 2.88 2.96 3hj5A1 ASN 171 HB3 0.05 0.14 0.09 -0.04 2.79 3.02 3hj5A1 ASN 171 HD21 0.07 0.02 0.13 -0.04 7.03 7.20 3hj5A1 ASN 171 HD22 0.08 0.17 0.13 -0.04 7.74 8.08 3hj5A1 GLN 172 H 0.01 0.26 0.13 -0.55 8.47 8.33 3hj5A1 GLN 172 HA -0.00 0.08 0.31 -0.75 4.36 3.99 3hj5A1 GLN 172 HB2 -0.02 0.06 0.16 -0.04 2.15 2.31 3hj5A1 GLN 172 HB3 0.02 -0.01 0.06 -0.04 2.02 2.04 3hj5A1 GLN 172 HG2 0.03 -0.03 -0.02 -0.04 2.40 2.33 3hj5A1 GLN 172 HG3 -0.06 0.04 0.05 -0.04 2.39 2.38 3hj5A1 GLN 172 HE21 0.01 0.04 -0.03 -0.04 6.97 6.94 3hj5A1 GLN 172 HE22 0.03 -0.04 -0.12 -0.04 7.69 7.52 3hj5A1 ASN 173 H 0.07 0.02 -0.48 -0.55 8.53 7.60 3hj5A1 ASN 173 HA 0.10 0.07 0.40 -0.75 4.76 4.57 3hj5A1 ASN 173 HB2 0.06 0.03 0.06 -0.04 2.88 2.99 3hj5A1 ASN 173 HB3 0.07 -0.04 0.07 -0.04 2.79 2.84 3hj5A1 ASN 173 HD21 0.07 0.04 -0.05 -0.04 7.03 7.05 3hj5A1 ASN 173 HD22 0.06 -0.01 -0.02 -0.04 7.74 7.73 3hj5A1 ASN 174 H 0.11 0.18 0.08 -0.55 8.53 8.37 3hj5A1 ASN 174 HA 0.11 0.08 0.61 -0.75 4.76 4.80 3hj5A1 ASN 174 HB2 0.07 0.03 0.08 -0.04 2.88 3.02 3hj5A1 ASN 174 HB3 0.07 0.00 0.17 -0.04 2.79 2.99 3hj5A1 ASN 174 HD21 0.13 0.12 0.27 -0.04 7.03 7.51 3hj5A1 ASN 174 HD22 0.09 0.04 0.11 -0.04 7.74 7.94 3hj5A1 PHE 175 H 0.28 0.42 -0.25 -0.55 8.34 8.23 3hj5A1 PHE 175 HA 0.12 0.01 0.33 -0.75 4.62 4.32 3hj5A1 PHE 175 HB2 0.08 -0.06 -0.10 -0.04 3.15 3.03 3hj5A1 PHE 175 HB3 0.07 0.19 0.06 -0.04 3.06 3.34 3hj5A1 PHE 175 HD2 0.09 0.02 -0.19 -0.04 7.28 7.16 3hj5A1 PHE 175 HE2 0.14 0.09 -0.07 -0.04 7.38 7.50 3hj5A1 PHE 175 HZ -0.05 -0.00 -0.09 -0.04 7.32 7.13 3hj5A1 VAL 176 H 0.28 0.56 -0.02 -0.55 8.24 8.52 3hj5A1 VAL 176 HA 0.19 0.03 0.54 -0.75 4.13 4.13 3hj5A1 VAL 176 HB 0.09 -0.02 0.01 -0.04 2.12 2.16 3hj5A1 VAL 176 HG13 0.17 0.03 0.02 -0.04 0.97 1.15 3hj5A1 VAL 176 HG23 0.10 0.03 0.06 -0.04 0.95 1.10 3hj5A1 HIS 177 H 0.20 0.53 -0.10 -0.55 8.41 8.50 3hj5A1 HIS 177 HA 0.03 -0.00 0.33 -0.75 4.63 4.23 3hj5A1 HIS 177 HB2 0.05 0.12 0.20 -0.04 3.26 3.58 3hj5A1 HIS 177 HB3 0.04 0.03 0.14 -0.04 3.20 3.36 3hj5A1 HIS 177 HD2 0.01 0.01 -0.11 -0.04 6.97 6.84 3hj5A1 HIS 177 HE1 0.01 -0.01 0.01 -0.04 7.75 7.71 3hj5A1 ASP 178 H 0.15 0.47 -0.22 -0.55 8.40 8.24 3hj5A1 ASP 178 HA 0.10 0.02 0.42 -0.75 4.63 4.41 3hj5A1 ASP 178 HB2 0.03 0.03 0.24 -0.04 2.71 2.96 3hj5A1 ASP 178 HB3 0.22 -0.02 0.03 -0.04 2.70 2.89 3hj5A1 CYS 179 H -0.02 0.45 0.09 -0.55 8.50 8.47 3hj5A1 CYS 179 HA -0.01 0.23 0.46 -0.75 4.58 4.51 3hj5A1 CYS 179 HB2 -0.12 -0.05 0.19 -0.04 2.97 2.96 3hj5A1 CYS 179 HB3 0.03 0.01 0.22 -0.04 2.97 3.19 3hj5A1 VAL 180 H 0.02 0.70 -0.15 -0.55 8.24 8.26 3hj5A1 VAL 180 HA -0.00 -0.02 0.50 -0.75 4.13 3.86 3hj5A1 VAL 180 HB -0.05 0.15 0.13 -0.04 2.12 2.32 3hj5A1 VAL 180 HG13 -0.05 -0.02 -0.08 -0.04 0.97 0.78 3hj5A1 VAL 180 HG23 -0.00 -0.01 0.03 -0.04 0.95 0.92 3hj5A1 ASN 181 H 0.00 0.64 0.05 -0.55 8.53 8.68 3hj5A1 ASN 181 HA -0.02 0.01 0.47 -0.75 4.76 4.46 3hj5A1 ASN 181 HB2 0.04 0.10 0.21 -0.04 2.88 3.18 3hj5A1 ASN 181 HB3 0.01 -0.08 0.12 -0.04 2.79 2.80 3hj5A1 ASN 181 HD21 0.05 -0.05 0.03 -0.04 7.03 7.02 3hj5A1 ASN 181 HD22 0.07 -0.03 0.04 -0.04 7.74 7.78 3hj5A1 ILE 182 H -0.09 0.47 -0.10 -0.55 8.25 7.97 3hj5A1 ILE 182 HA -0.17 0.09 0.64 -0.75 4.18 3.99 3hj5A1 ILE 182 HB -0.26 0.07 0.03 -0.04 1.89 1.69 3hj5A1 ILE 182 HG12 -0.26 0.18 -0.22 -0.04 1.49 1.15 3hj5A1 ILE 182 HG13 -1.22 -0.03 -0.14 -0.04 1.21 -0.23 3hj5A1 ILE 182 HG23 -0.55 -0.01 -0.08 -0.04 0.93 0.26 3hj5A1 ILE 182 HD13 -0.27 -0.02 -0.09 -0.04 0.88 0.46 3hj5A1 THR 183 H -0.00 0.56 0.11 -0.55 8.28 8.40 3hj5A1 THR 183 HA 0.25 -0.02 0.40 -0.75 4.39 4.26 3hj5A1 THR 183 HB 0.02 0.10 0.19 -0.04 4.32 4.59 3hj5A1 THR 183 HG23 0.04 -0.00 0.02 -0.04 1.22 1.23 3hj5A1 ILE 184 H -0.00 0.46 -0.24 -0.55 8.25 7.92 3hj5A1 ILE 184 HA 0.02 0.05 0.43 -0.75 4.18 3.93 3hj5A1 ILE 184 HB -0.01 0.06 0.19 -0.04 1.89 2.08 3hj5A1 ILE 184 HG12 -0.06 -0.05 0.06 -0.04 1.49 1.40 3hj5A1 ILE 184 HG13 -0.03 0.13 0.16 -0.04 1.21 1.43 3hj5A1 ILE 184 HG23 -0.00 -0.02 -0.12 -0.04 0.93 0.75 3hj5A1 ILE 184 HD13 -0.04 -0.03 -0.01 -0.04 0.88 0.76 3hj5A1 LYS 185 H -0.02 0.43 -0.09 -0.55 8.42 8.19 3hj5A1 LYS 185 HA -0.00 -0.03 0.34 -0.75 4.32 3.87 3hj5A1 LYS 185 HB2 -0.03 -0.00 0.20 -0.04 1.87 2.00 3hj5A1 LYS 185 HB3 -0.06 0.11 0.25 -0.04 1.79 2.05 3hj5A1 LYS 185 HG2 -0.06 0.01 -0.15 -0.04 1.46 1.22 3hj5A1 LYS 185 HG3 -0.03 -0.06 0.07 -0.04 1.46 1.40 3hj5A1 LYS 185 HD2 -0.03 -0.02 0.04 -0.04 1.69 1.64 3hj5A1 LYS 185 HD3 -0.05 0.01 0.02 -0.04 1.68 1.61 3hj5A1 LYS 185 HE2 -0.04 0.01 -0.02 -0.04 2.99 2.91 3hj5A1 LYS 185 HE3 -0.02 -0.02 0.01 -0.04 2.99 2.92 3hj5A1 GLN 186 H -0.01 0.68 -0.24 -0.55 8.47 8.35 3hj5A1 GLN 186 HA -0.04 -0.00 0.44 -0.75 4.36 4.01 3hj5A1 GLN 186 HB2 -0.15 0.07 0.05 -0.04 2.15 2.08 3hj5A1 GLN 186 HB3 0.14 0.09 -0.02 -0.04 2.02 2.19 3hj5A1 GLN 186 HG2 -0.19 -0.04 -0.05 -0.04 2.40 2.08 3hj5A1 GLN 186 HG3 0.06 -0.01 -0.01 -0.04 2.39 2.38 3hj5A1 GLN 186 HE21 -0.07 -0.01 -0.00 -0.04 6.97 6.84 3hj5A1 GLN 186 HE22 -0.03 -0.01 0.03 -0.04 7.69 7.64 3hj5A1 HIS 187 H 0.16 0.43 -0.19 -0.55 8.41 8.26 3hj5A1 HIS 187 HA 0.04 0.00 0.57 -0.75 4.63 4.48 3hj5A1 HIS 187 HB2 0.04 0.09 0.22 -0.04 3.26 3.58 3hj5A1 HIS 187 HB3 0.01 0.10 0.24 -0.04 3.20 3.51 3hj5A1 HIS 187 HD2 0.02 -0.05 -0.09 -0.04 6.97 6.80 3hj5A1 HIS 187 HE1 0.05 0.03 -0.13 -0.04 7.75 7.67 3hj5A1 THR 188 H 0.08 0.58 0.01 -0.55 8.28 8.40 3hj5A1 THR 188 HA 0.00 -0.01 0.45 -0.75 4.39 4.08 3hj5A1 THR 188 HB 0.01 0.30 0.24 -0.04 4.32 4.82 3hj5A1 THR 188 HG23 -0.01 -0.03 -0.13 -0.04 1.22 1.01 3hj5A1 VAL 189 H -0.02 0.33 -0.21 -0.55 8.24 7.79 3hj5A1 VAL 189 HA -0.03 0.05 0.32 -0.75 4.13 3.71 3hj5A1 VAL 189 HB -0.02 -0.08 0.08 -0.04 2.12 2.05 3hj5A1 VAL 189 HG13 -0.02 -0.00 0.02 -0.04 0.97 0.93 3hj5A1 VAL 189 HG23 -0.03 0.03 0.03 -0.04 0.95 0.94 3hj5A1 THR 190 H -0.06 0.24 -0.42 -0.55 8.28 7.49 3hj5A1 THR 190 HA -0.03 -0.09 0.47 -0.75 4.39 3.99 3hj5A1 THR 190 HB -0.14 0.07 -0.02 -0.04 4.32 4.19 3hj5A1 THR 190 HG23 -0.03 -0.01 0.05 -0.04 1.22 1.19 3hj5A1 THR 191 H -0.03 0.03 0.21 -0.55 8.28 7.94 3hj5A1 THR 191 HA -0.04 0.20 0.77 -0.75 4.39 4.57 3hj5A1 THR 191 HB -0.02 -0.07 -0.00 -0.04 4.32 4.18 3hj5A1 THR 191 HG23 -0.02 0.03 0.01 -0.04 1.22 1.20 3hj5A1 THR 192 H -0.04 0.24 0.14 -0.55 8.28 8.07 3hj5A1 THR 192 HA -0.03 -0.00 0.47 -0.75 4.39 4.07 3hj5A1 THR 192 HB -0.05 0.21 -0.26 -0.04 4.32 4.18 3hj5A1 THR 192 HG23 -0.08 0.03 -0.26 -0.04 1.22 0.88 3hj5A1 THR 193 H -0.02 0.12 0.14 -0.55 8.28 7.96 3hj5A1 THR 193 HA -0.02 0.09 0.46 -0.75 4.39 4.16 3hj5A1 THR 193 HB 0.00 -0.01 0.13 -0.04 4.32 4.40 3hj5A1 THR 193 HG23 -0.00 0.04 0.09 -0.04 1.22 1.30 3hj5A1 LYS 194 H -0.02 0.15 0.20 -0.55 8.42 8.20 3hj5A1 LYS 194 HA -0.17 0.17 0.35 -0.75 4.32 3.91 3hj5A1 LYS 194 HB2 0.03 -0.05 0.15 -0.04 1.87 1.95 3hj5A1 LYS 194 HB3 0.03 0.01 -0.02 -0.04 1.79 1.77 3hj5A1 LYS 194 HG2 -0.08 0.07 0.09 -0.04 1.46 1.49 3hj5A1 LYS 194 HG3 -0.01 0.01 0.09 -0.04 1.46 1.52 3hj5A1 LYS 194 HD2 0.10 -0.03 0.02 -0.04 1.69 1.74 3hj5A1 LYS 194 HD3 0.09 0.00 0.02 -0.04 1.68 1.75 3hj5A1 LYS 194 HE2 0.06 -0.01 0.01 -0.04 2.99 3.01 3hj5A1 LYS 194 HE3 0.02 0.04 0.02 -0.04 2.99 3.03 3hj5A1 GLY 195 H -0.00 -0.03 -0.55 -0.55 8.43 7.30 3hj5A1 GLY 195 HA2 0.29 0.09 0.34 -0.51 4.01 4.22 3hj5A1 GLY 195 HA3 0.10 0.02 0.24 -0.51 4.01 3.86 3hj5A1 GLU 196 H -0.04 0.22 -0.07 -0.55 8.60 8.17 3hj5A1 GLU 196 HA 0.02 0.07 0.40 -0.75 4.29 4.02 3hj5A1 GLU 196 HB2 -0.04 0.10 0.01 -0.04 2.09 2.12 3hj5A1 GLU 196 HB3 -0.01 0.06 0.12 -0.04 1.99 2.12 3hj5A1 GLU 196 HG2 0.01 0.03 0.05 -0.04 2.34 2.39 3hj5A1 GLU 196 HG3 -0.00 -0.14 0.06 -0.04 2.34 2.23 3hj5A1 ASN 197 H -0.23 0.17 -0.92 -0.55 8.53 7.00 3hj5A1 ASN 197 HA -0.13 0.20 0.80 -0.75 4.76 4.88 3hj5A1 ASN 197 HB2 -0.35 0.10 -0.01 -0.04 2.88 2.57 3hj5A1 ASN 197 HB3 -0.27 -0.08 0.14 -0.04 2.79 2.54 3hj5A1 ASN 197 HD21 -0.09 0.06 -0.16 -0.04 7.03 6.80 3hj5A1 ASN 197 HD22 -0.11 -0.17 -0.50 -0.04 7.74 6.92 3hj5A1 PHE 198 H 0.02 0.56 -0.17 -0.55 8.34 8.20 3hj5A1 PHE 198 HA 0.01 0.08 1.09 -0.75 4.62 5.04 3hj5A1 PHE 198 HB2 0.01 0.17 0.23 -0.04 3.15 3.51 3hj5A1 PHE 198 HB3 0.00 -0.06 0.01 -0.04 3.06 2.97 3hj5A1 PHE 198 HD2 0.01 -0.07 0.03 -0.04 7.28 7.21 3hj5A1 PHE 198 HE2 0.01 -0.06 -0.08 -0.04 7.38 7.21 3hj5A1 PHE 198 HZ 0.01 -0.03 -0.03 -0.04 7.32 7.23 3hj5A1 THR 199 H 0.18 0.11 0.15 -0.55 8.28 8.17 3hj5A1 THR 199 HA 0.05 0.25 0.63 -0.75 4.39 4.57 3hj5A1 THR 199 HB -0.01 0.03 0.20 -0.04 4.32 4.50 3hj5A1 THR 199 HG23 0.02 0.07 0.00 -0.04 1.22 1.28 3hj5A1 GLU 200 H -0.02 0.25 0.19 -0.55 8.60 8.47 3hj5A1 GLU 200 HA -0.01 0.13 0.59 -0.75 4.29 4.24 3hj5A1 GLU 200 HB2 -0.03 0.09 0.17 -0.04 2.09 2.28 3hj5A1 GLU 200 HB3 -0.03 -0.00 0.16 -0.04 1.99 2.08 3hj5A1 GLU 200 HG2 -0.02 0.05 0.02 -0.04 2.34 2.35 3hj5A1 GLU 200 HG3 -0.02 -0.04 -0.10 -0.04 2.34 2.14 3hj5A1 THR 201 H -0.01 0.16 -0.09 -0.55 8.28 7.79 3hj5A1 THR 201 HA -0.01 0.08 0.19 -0.75 4.39 3.90 3hj5A1 THR 201 HB 0.00 0.05 -0.06 -0.04 4.32 4.28 3hj5A1 THR 201 HG23 0.01 0.02 0.05 -0.04 1.22 1.26 3hj5A1 ASP 202 H 0.01 0.15 -0.70 -0.55 8.40 7.32 3hj5A1 ASP 202 HA -0.02 0.12 0.69 -0.75 4.63 4.66 3hj5A1 ASP 202 HB2 0.09 0.14 0.13 -0.04 2.71 3.04 3hj5A1 ASP 202 HB3 -0.32 0.03 -0.02 -0.04 2.70 2.35 3hj5A1 VAL 203 H -0.06 0.43 -0.02 -0.55 8.24 8.04 3hj5A1 VAL 203 HA -0.17 0.01 0.39 -0.75 4.13 3.61 3hj5A1 VAL 203 HB -0.05 0.08 0.19 -0.04 2.12 2.30 3hj5A1 VAL 203 HG13 -0.06 -0.01 -0.03 -0.04 0.97 0.84 3hj5A1 VAL 203 HG23 -0.05 0.08 0.04 -0.04 0.95 0.98 3hj5A1 LYS 204 H -0.04 0.47 -0.12 -0.55 8.42 8.18 3hj5A1 LYS 204 HA -0.03 0.05 0.37 -0.75 4.32 3.95 3hj5A1 LYS 204 HB2 -0.02 0.05 0.01 -0.04 1.87 1.87 3hj5A1 LYS 204 HB3 -0.02 0.01 -0.06 -0.04 1.79 1.68 3hj5A1 LYS 204 HG2 -0.02 0.02 -0.01 -0.04 1.46 1.41 3hj5A1 LYS 204 HG3 -0.02 -0.02 -0.05 -0.04 1.46 1.34 3hj5A1 LYS 204 HD2 -0.01 0.01 -0.01 -0.04 1.69 1.63 3hj5A1 LYS 204 HD3 -0.02 0.00 0.02 -0.04 1.68 1.64 3hj5A1 LYS 204 HE2 -0.02 -0.01 -0.03 -0.04 2.99 2.89 3hj5A1 LYS 204 HE3 -0.02 -0.01 -0.02 -0.04 2.99 2.90 3hj5A1 MET 205 H -0.05 0.24 -0.51 -0.55 8.47 7.61 3hj5A1 MET 205 HA -0.02 0.07 0.42 -0.75 4.52 4.23 3hj5A1 MET 205 HB2 -0.04 0.10 0.19 -0.04 2.15 2.36 3hj5A1 MET 205 HB3 -0.01 -0.04 0.04 -0.04 2.03 1.97 3hj5A1 MET 205 HG2 0.00 -0.07 0.01 -0.04 2.63 2.53 3hj5A1 MET 205 HG3 -0.00 0.43 0.19 -0.04 2.56 3.14 3hj5A1 MET 205 HE3 0.04 -0.01 0.01 -0.04 2.10 2.10 3hj5A1 MET 206 H -0.11 0.71 0.06 -0.55 8.47 8.57 3hj5A1 MET 206 HA -0.08 0.02 0.43 -0.75 4.52 4.14 3hj5A1 MET 206 HB2 -0.27 0.20 0.16 -0.04 2.15 2.20 3hj5A1 MET 206 HB3 -0.17 0.01 0.12 -0.04 2.03 1.95 3hj5A1 MET 206 HG2 -0.11 -0.06 0.00 -0.04 2.63 2.42 3hj5A1 MET 206 HG3 -0.17 0.00 0.05 -0.04 2.56 2.40 3hj5A1 MET 206 HE3 -1.03 0.01 -0.09 -0.04 2.10 0.94 3hj5A1 GLU 207 H -0.08 0.61 -0.08 -0.55 8.60 8.51 3hj5A1 GLU 207 HA -0.04 -0.02 0.28 -0.75 4.29 3.75 3hj5A1 GLU 207 HB2 -0.04 -0.04 0.09 -0.04 2.09 2.06 3hj5A1 GLU 207 HB3 -0.05 0.02 0.11 -0.04 1.99 2.02 3hj5A1 GLU 207 HG2 -0.04 0.15 -0.03 -0.04 2.34 2.37 3hj5A1 GLU 207 HG3 -0.03 -0.04 -0.19 -0.04 2.34 2.03 3hj5A1 ARG 208 H -0.04 0.25 -0.66 -0.55 8.46 7.46 3hj5A1 ARG 208 HA -0.02 0.05 0.67 -0.75 4.34 4.28 3hj5A1 ARG 208 HB2 -0.02 0.02 0.15 -0.04 1.90 2.01 3hj5A1 ARG 208 HB3 -0.02 0.16 0.25 -0.04 1.80 2.16 3hj5A1 ARG 208 HG2 -0.01 -0.02 0.01 -0.04 1.67 1.61 3hj5A1 ARG 208 HG3 -0.01 -0.02 -0.35 -0.04 1.67 1.25 3hj5A1 ARG 208 HD2 -0.01 -0.03 -0.01 -0.04 3.22 3.14 3hj5A1 ARG 208 HD3 -0.01 -0.02 0.06 -0.04 3.22 3.21 3hj5A1 VAL 209 H -0.03 0.56 0.04 -0.55 8.24 8.26 3hj5A1 VAL 209 HA -0.01 0.01 0.39 -0.75 4.13 3.76 3hj5A1 VAL 209 HB -0.02 0.12 0.31 -0.04 2.12 2.48 3hj5A1 VAL 209 HG13 -0.01 -0.02 -0.10 -0.04 0.97 0.80 3hj5A1 VAL 209 HG23 -0.01 0.06 0.09 -0.04 0.95 1.05 3hj5A1 VAL 210 H -0.03 0.78 0.14 -0.55 8.24 8.58 3hj5A1 VAL 210 HA -0.01 0.01 0.36 -0.75 4.13 3.74 3hj5A1 VAL 210 HB -0.03 0.02 -0.03 -0.04 2.12 2.04 3hj5A1 VAL 210 HG13 -0.01 -0.01 0.02 -0.04 0.97 0.92 3hj5A1 VAL 210 HG23 -0.03 0.06 0.03 -0.04 0.95 0.97 3hj5A1 GLU 211 H -0.02 0.29 -0.66 -0.55 8.60 7.66 3hj5A1 GLU 211 HA -0.02 0.02 0.61 -0.75 4.29 4.15 3hj5A1 GLU 211 HB2 -0.02 0.21 0.22 -0.04 2.09 2.46 3hj5A1 GLU 211 HB3 -0.02 0.12 0.24 -0.04 1.99 2.29 3hj5A1 GLU 211 HG2 -0.02 -0.07 -0.19 -0.04 2.34 2.02 3hj5A1 GLU 211 HG3 -0.03 -0.04 0.05 -0.04 2.34 2.28 3hj5A1 GLN 212 H -0.01 0.52 0.05 -0.55 8.47 8.49 3hj5A1 GLN 212 HA 0.00 -0.04 0.19 -0.75 4.36 3.76 3hj5A1 GLN 212 HB2 0.00 -0.04 0.14 -0.04 2.15 2.20 3hj5A1 GLN 212 HB3 -0.00 0.01 0.15 -0.04 2.02 2.14 3hj5A1 GLN 212 HG2 -0.00 0.19 0.17 -0.04 2.40 2.72 3hj5A1 GLN 212 HG3 0.00 -0.01 -0.08 -0.04 2.39 2.26 3hj5A1 GLN 212 HE21 0.00 -0.03 -0.01 -0.04 6.97 6.89 3hj5A1 GLN 212 HE22 -0.00 0.00 -0.00 -0.04 7.69 7.65 3hj5A1 MET 213 H -0.00 0.32 -0.57 -0.55 8.47 7.67 3hj5A1 MET 213 HA 0.01 0.06 0.72 -0.75 4.52 4.56 3hj5A1 MET 213 HB2 0.00 0.08 0.12 -0.04 2.15 2.30 3hj5A1 MET 213 HB3 0.01 -0.04 -0.00 -0.04 2.03 1.96 3hj5A1 MET 213 HG2 0.01 -0.03 0.02 -0.04 2.63 2.58 3hj5A1 MET 213 HG3 0.00 0.11 -0.02 -0.04 2.56 2.62 3hj5A1 MET 213 HE3 0.00 -0.00 -0.01 -0.04 2.10 2.05 3hj5A1 CYS 214 H 0.01 0.54 0.11 -0.55 8.50 8.61 3hj5A1 CYS 214 HA 0.03 -0.01 0.53 -0.75 4.58 4.37 3hj5A1 CYS 214 HB2 0.00 0.09 0.21 -0.04 2.97 3.22 3hj5A1 CYS 214 HB3 0.02 -0.06 0.05 -0.04 2.97 2.94 3hj5A1 ILE 215 H 0.01 0.58 -0.13 -0.55 8.25 8.17 3hj5A1 ILE 215 HA 0.05 -0.01 0.40 -0.75 4.18 3.87 3hj5A1 ILE 215 HB 0.02 0.17 0.07 -0.04 1.89 2.10 3hj5A1 ILE 215 HG12 -0.01 0.02 -0.05 -0.04 1.49 1.41 3hj5A1 ILE 215 HG13 -0.01 -0.04 -0.11 -0.04 1.21 1.01 3hj5A1 ILE 215 HG23 0.03 -0.01 -0.15 -0.04 0.93 0.76 3hj5A1 ILE 215 HD13 -0.02 -0.01 0.00 -0.04 0.88 0.81 3hj5A1 THR 216 H 0.03 0.39 -0.36 -0.55 8.28 7.80 3hj5A1 THR 216 HA 0.04 -0.00 0.52 -0.75 4.39 4.19 3hj5A1 THR 216 HB 0.02 0.18 0.24 -0.04 4.32 4.72 3hj5A1 THR 216 HG23 0.01 -0.03 -0.09 -0.04 1.22 1.08 3hj5A1 GLN 217 H 0.03 0.62 0.10 -0.55 8.47 8.68 3hj5A1 GLN 217 HA 0.01 -0.01 0.54 -0.75 4.36 4.14 3hj5A1 GLN 217 HB2 0.03 0.06 0.27 -0.04 2.15 2.47 3hj5A1 GLN 217 HB3 0.03 -0.02 -0.01 -0.04 2.02 1.99 3hj5A1 GLN 217 HG2 0.01 0.00 0.05 -0.04 2.40 2.42 3hj5A1 GLN 217 HG3 0.01 -0.03 0.04 -0.04 2.39 2.37 3hj5A1 GLN 217 HE21 -0.01 -0.00 0.05 -0.04 6.97 6.97 3hj5A1 GLN 217 HE22 0.00 0.01 0.04 -0.04 7.69 7.70 3hj5A1 TYR 218 H 0.14 0.51 -0.41 -0.55 8.29 7.98 3hj5A1 TYR 218 HA -0.02 0.02 0.33 -0.75 4.56 4.14 3hj5A1 TYR 218 HB2 -0.01 0.00 0.02 -0.04 3.06 3.03 3hj5A1 TYR 218 HB3 -0.01 0.12 0.20 -0.04 2.98 3.26 3hj5A1 TYR 218 HD2 -0.01 -0.00 -0.06 -0.04 7.15 7.03 3hj5A1 TYR 218 HE2 -0.01 -0.01 -0.07 -0.04 6.85 6.72 3hj5A1 GLU 219 H 0.15 0.47 0.10 -0.55 8.60 8.77 3hj5A1 GLU 219 HA -0.11 0.00 0.35 -0.75 4.29 3.78 3hj5A1 GLU 219 HB2 0.01 -0.03 0.07 -0.04 2.09 2.10 3hj5A1 GLU 219 HB3 0.08 0.00 0.16 -0.04 1.99 2.20 3hj5A1 GLU 219 HG2 0.03 0.18 0.23 -0.04 2.34 2.74 3hj5A1 GLU 219 HG3 0.01 -0.01 -0.03 -0.04 2.34 2.27 3hj5A1 ARG 220 H -0.02 0.47 -0.41 -0.55 8.46 7.95 3hj5A1 ARG 220 HA -0.03 -0.03 0.44 -0.75 4.34 3.96 3hj5A1 ARG 220 HB2 -0.01 0.14 0.19 -0.04 1.90 2.17 3hj5A1 ARG 220 HB3 -0.02 -0.04 0.00 -0.04 1.80 1.70 3hj5A1 ARG 220 HG2 -0.01 -0.06 0.04 -0.04 1.67 1.60 3hj5A1 ARG 220 HG3 -0.00 0.08 0.05 -0.04 1.67 1.75 3hj5A1 ARG 220 HD2 -0.00 -0.05 -0.01 -0.04 3.22 3.12 3hj5A1 ARG 220 HD3 0.00 -0.02 -0.04 -0.04 3.22 3.12 3hj5A1 GLU 221 H -0.09 0.77 0.09 -0.55 8.60 8.82 3hj5A1 GLU 221 HA -0.07 -0.04 0.42 -0.75 4.29 3.85 3hj5A1 GLU 221 HB2 -0.11 0.17 0.23 -0.04 2.09 2.34 3hj5A1 GLU 221 HB3 -0.15 -0.07 0.05 -0.04 1.99 1.78 3hj5A1 GLU 221 HG2 -0.04 -0.03 0.10 -0.04 2.34 2.32 3hj5A1 GLU 221 HG3 -0.04 -0.07 0.05 -0.04 2.34 2.24 3hj5A1 SER 222 H -0.23 0.32 -0.57 -0.55 8.46 7.44 3hj5A1 SER 222 HA -0.08 0.24 0.94 -0.75 4.49 4.84 3hj5A1 SER 222 HB2 -0.06 -0.09 0.01 -0.04 3.95 3.77 3hj5A1 SER 222 HB3 -0.43 -0.05 -0.10 -0.04 3.93 3.32 3hj5A1 GLN 223 H -0.08 0.72 0.21 -0.55 8.47 8.77 3hj5A1 GLN 223 HA -0.01 -0.07 0.45 -0.75 4.36 3.98 3hj5A1 GLN 223 HB2 -0.03 0.13 0.26 -0.04 2.15 2.48 3hj5A1 GLN 223 HB3 -0.01 -0.09 0.03 -0.04 2.02 1.90 3hj5A1 GLN 223 HG2 -0.01 -0.07 0.06 -0.04 2.40 2.34 3hj5A1 GLN 223 HG3 -0.02 0.13 -0.01 -0.04 2.39 2.44 3hj5A1 GLN 223 HE21 -0.00 -0.04 -0.01 -0.04 6.97 6.87 3hj5A1 GLN 223 HE22 -0.00 0.00 0.01 -0.04 7.69 7.65 3hj5A1 ALA 224 H -0.01 0.30 -0.44 -0.55 8.40 7.71 3hj5A1 ALA 224 HA 0.03 0.10 0.86 -0.75 4.34 4.57 3hj5A1 ALA 224 HB3 0.01 -0.02 0.00 -0.04 1.41 1.37 3hj5A1 TYR 225 H 0.05 0.19 0.02 -0.55 8.29 7.98 3hj5A1 TYR 225 HA -0.02 -0.03 0.20 -0.75 4.56 3.96 3hj5A1 TYR 225 HB2 -0.03 -0.03 0.36 -0.04 3.06 3.32 3hj5A1 TYR 225 HB3 -0.05 0.32 0.02 -0.04 2.98 3.24 3hj5A1 TYR 225 HD2 -0.03 0.03 0.04 -0.04 7.15 7.14 3hj5A1 TYR 225 HE2 -0.01 -0.04 0.02 -0.04 6.85 6.78