============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. HIS 1 0.900 37.080 -58.364 23.796 -99.200 -91.000 HIS 24 0.900 63.780 -30.095 17.729 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hd7H1 HIS 139 HA 0.00 -0.07 0.23 -0.75 4.63 4.04 3hd7H1 HIS 139 HB2 0.00 0.01 0.07 -0.04 3.26 3.30 3hd7H1 HIS 139 HB3 0.00 0.05 0.08 -0.04 3.20 3.29 3hd7H1 HIS 139 HD2 0.00 0.00 -0.14 -0.04 6.97 6.79 3hd7H1 HIS 139 HE1 0.00 0.04 0.01 -0.04 7.75 7.76 3hd7H1 MET 140 H -0.23 0.31 0.16 -0.55 8.47 8.16 3hd7H1 MET 140 HA 0.01 0.14 0.64 -0.75 4.52 4.55 3hd7H1 MET 140 HB2 -0.13 0.05 0.14 -0.04 2.15 2.17 3hd7H1 MET 140 HB3 -0.08 0.01 0.08 -0.04 2.03 2.00 3hd7H1 MET 140 HG2 -0.03 0.03 0.02 -0.04 2.63 2.61 3hd7H1 MET 140 HG3 -0.02 -0.03 0.06 -0.04 2.56 2.54 3hd7H1 MET 140 HE3 -0.01 0.01 0.01 -0.04 2.10 2.07 3hd7H1 ALA 141 H -0.04 0.16 -0.02 -0.55 8.40 7.95 3hd7H1 ALA 141 HA -0.01 0.16 0.65 -0.75 4.34 4.38 3hd7H1 ALA 141 HB3 -0.02 0.04 0.04 -0.04 1.41 1.44 3hd7H1 ARG 142 H 0.02 0.07 -0.24 -0.55 8.46 7.75 3hd7H1 ARG 142 HA 0.02 0.07 0.47 -0.75 4.34 4.15 3hd7H1 ARG 142 HB2 0.04 0.04 0.10 -0.04 1.90 2.04 3hd7H1 ARG 142 HB3 0.07 0.00 0.15 -0.04 1.80 1.98 3hd7H1 ARG 142 HG2 0.04 0.07 -0.20 -0.04 1.67 1.54 3hd7H1 ARG 142 HG3 0.03 -0.05 -0.13 -0.04 1.67 1.47 3hd7H1 ARG 142 HD2 0.03 0.02 -0.02 -0.04 3.22 3.20 3hd7H1 ARG 142 HD3 0.03 -0.01 0.01 -0.04 3.22 3.21 3hd7H1 GLU 143 H 0.04 0.44 -0.30 -0.55 8.60 8.23 3hd7H1 GLU 143 HA 0.02 0.07 0.46 -0.75 4.29 4.08 3hd7H1 GLU 143 HB2 0.03 0.05 0.10 -0.04 2.09 2.23 3hd7H1 GLU 143 HB3 0.02 0.10 0.09 -0.04 1.99 2.16 3hd7H1 GLU 143 HG2 0.01 -0.04 -0.19 -0.04 2.34 2.08 3hd7H1 GLU 143 HG3 0.02 -0.00 -0.01 -0.04 2.34 2.31 3hd7H1 ASN 144 H 0.01 0.27 -0.33 -0.55 8.53 7.93 3hd7H1 ASN 144 HA 0.00 0.03 0.32 -0.75 4.76 4.36 3hd7H1 ASN 144 HB2 -0.00 0.25 0.28 -0.04 2.88 3.37 3hd7H1 ASN 144 HB3 -0.00 0.01 0.13 -0.04 2.79 2.89 3hd7H1 ASN 144 HD21 -0.00 -0.00 0.02 -0.04 7.03 7.00 3hd7H1 ASN 144 HD22 -0.01 -0.03 0.01 -0.04 7.74 7.68 3hd7H1 GLU 145 H 0.01 0.56 -0.41 -0.55 8.60 8.21 3hd7H1 GLU 145 HA 0.00 0.05 0.65 -0.75 4.29 4.25 3hd7H1 GLU 145 HB2 0.00 0.01 0.08 -0.04 2.09 2.14 3hd7H1 GLU 145 HB3 0.01 0.08 0.22 -0.04 1.99 2.26 3hd7H1 GLU 145 HG2 0.00 -0.03 -0.24 -0.04 2.34 2.03 3hd7H1 GLU 145 HG3 0.00 -0.03 0.02 -0.04 2.34 2.29 3hd7H1 MET 146 H 0.01 0.70 0.07 -0.55 8.47 8.70 3hd7H1 MET 146 HA 0.01 -0.03 0.34 -0.75 4.52 4.08 3hd7H1 MET 146 HB2 0.01 -0.05 0.17 -0.04 2.15 2.24 3hd7H1 MET 146 HB3 0.01 0.04 0.18 -0.04 2.03 2.22 3hd7H1 MET 146 HG2 0.01 0.07 0.25 -0.04 2.63 2.93 3hd7H1 MET 146 HG3 0.01 0.07 -0.22 -0.04 2.56 2.38 3hd7H1 MET 146 HE3 0.01 -0.01 0.02 -0.04 2.10 2.07 3hd7H1 ASP 147 H 0.01 0.17 -0.91 -0.55 8.40 7.11 3hd7H1 ASP 147 HA 0.00 0.13 0.87 -0.75 4.63 4.88 3hd7H1 ASP 147 HB2 0.00 0.09 0.02 -0.04 2.71 2.79 3hd7H1 ASP 147 HB3 0.00 -0.04 0.01 -0.04 2.70 2.63 3hd7H1 GLU 148 H 0.00 0.29 -0.01 -0.55 8.60 8.33 3hd7H1 GLU 148 HA 0.00 0.03 0.41 -0.75 4.29 3.98 3hd7H1 GLU 148 HB2 0.00 0.24 0.33 -0.04 2.09 2.63 3hd7H1 GLU 148 HB3 0.00 0.05 0.28 -0.04 1.99 2.29 3hd7H1 GLU 148 HG2 0.00 -0.04 -0.02 -0.04 2.34 2.24 3hd7H1 GLU 148 HG3 0.00 -0.02 0.14 -0.04 2.34 2.41 3hd7H1 ASN 149 H 0.00 0.38 -0.14 -0.55 8.53 8.22 3hd7H1 ASN 149 HA 0.00 0.13 0.93 -0.75 4.76 5.07 3hd7H1 ASN 149 HB2 0.00 -0.02 0.07 -0.04 2.88 2.90 3hd7H1 ASN 149 HB3 0.00 0.04 0.02 -0.04 2.79 2.81 3hd7H1 ASN 149 HD21 0.00 0.00 -0.08 -0.04 7.03 6.92 3hd7H1 ASN 149 HD22 0.00 -0.01 -0.04 -0.04 7.74 7.66 3hd7H1 LEU 150 H 0.00 0.17 -0.37 -0.55 8.37 7.63 3hd7H1 LEU 150 HA 0.00 0.02 0.58 -0.75 4.35 4.20 3hd7H1 LEU 150 HB2 0.00 0.19 0.21 -0.04 1.64 2.00 3hd7H1 LEU 150 HB3 0.00 0.06 0.16 -0.04 1.64 1.83 3hd7H1 LEU 150 HG 0.00 -0.01 -0.00 -0.04 1.64 1.59 3hd7H1 LEU 150 HD13 0.00 -0.03 0.12 -0.04 0.93 0.98 3hd7H1 LEU 150 HD23 0.00 -0.00 0.07 -0.04 0.89 0.92 3hd7H1 GLU 151 H 0.00 0.27 -0.58 -0.55 8.60 7.75 3hd7H1 GLU 151 HA 0.00 0.06 0.55 -0.75 4.29 4.15 3hd7H1 GLU 151 HB2 0.00 0.09 0.09 -0.04 2.09 2.24 3hd7H1 GLU 151 HB3 0.00 0.26 0.10 -0.04 1.99 2.32 3hd7H1 GLU 151 HG2 0.00 0.01 0.01 -0.04 2.34 2.32 3hd7H1 GLU 151 HG3 0.00 -0.07 -0.20 -0.04 2.34 2.03 3hd7H1 GLN 152 H 0.00 0.19 -0.14 -0.55 8.47 7.98 3hd7H1 GLN 152 HA 0.00 0.00 0.44 -0.75 4.36 4.06 3hd7H1 GLN 152 HB2 0.00 0.21 0.27 -0.04 2.15 2.58 3hd7H1 GLN 152 HB3 0.00 -0.03 -0.01 -0.04 2.02 1.94 3hd7H1 GLN 152 HG2 0.00 -0.03 0.08 -0.04 2.40 2.41 3hd7H1 GLN 152 HG3 0.00 0.08 0.16 -0.04 2.39 2.59 3hd7H1 GLN 152 HE21 0.00 -0.00 0.02 -0.04 6.97 6.94 3hd7H1 GLN 152 HE22 0.00 -0.00 0.03 -0.04 7.69 7.68 3hd7H1 VAL 153 H 0.00 0.60 -0.09 -0.55 8.24 8.21 3hd7H1 VAL 153 HA 0.00 -0.02 0.31 -0.75 4.13 3.66 3hd7H1 VAL 153 HB 0.00 0.16 0.10 -0.04 2.12 2.34 3hd7H1 VAL 153 HG13 0.00 -0.01 -0.07 -0.04 0.97 0.85 3hd7H1 VAL 153 HG23 0.00 0.07 0.08 -0.04 0.95 1.07 3hd7H1 SER 154 H 0.00 0.35 -0.47 -0.55 8.46 7.80 3hd7H1 SER 154 HA 0.01 -0.01 0.43 -0.75 4.49 4.16 3hd7H1 SER 154 HB2 0.00 0.03 0.14 -0.04 3.95 4.08 3hd7H1 SER 154 HB3 0.01 0.18 0.21 -0.04 3.93 4.29 3hd7H1 GLY 155 H 0.01 0.47 0.09 -0.55 8.43 8.45 3hd7H1 GLY 155 HA2 0.01 -0.02 0.40 -0.51 4.01 3.89 3hd7H1 GLY 155 HA3 0.01 0.04 0.38 -0.51 4.01 3.92 3hd7H1 ILE 156 H 0.01 0.69 -0.16 -0.55 8.25 8.24 3hd7H1 ILE 156 HA 0.01 -0.02 0.36 -0.75 4.18 3.77 3hd7H1 ILE 156 HB 0.00 0.11 0.02 -0.04 1.89 1.98 3hd7H1 ILE 156 HG12 0.00 -0.06 0.00 -0.04 1.49 1.40 3hd7H1 ILE 156 HG13 0.00 0.32 -0.03 -0.04 1.21 1.46 3hd7H1 ILE 156 HG23 0.00 -0.02 0.01 -0.04 0.93 0.87 3hd7H1 ILE 156 HD13 0.00 -0.02 -0.09 -0.04 0.88 0.74 3hd7H1 ILE 157 H 0.01 0.60 -0.09 -0.55 8.25 8.22 3hd7H1 ILE 157 HA 0.01 -0.05 0.55 -0.75 4.18 3.93 3hd7H1 ILE 157 HB 0.01 0.19 0.22 -0.04 1.89 2.26 3hd7H1 ILE 157 HG12 0.01 -0.11 0.08 -0.04 1.49 1.42 3hd7H1 ILE 157 HG13 0.01 0.36 0.21 -0.04 1.21 1.75 3hd7H1 ILE 157 HG23 0.01 -0.04 -0.01 -0.04 0.93 0.85 3hd7H1 ILE 157 HD13 0.01 -0.04 -0.05 -0.04 0.88 0.75 3hd7H1 GLY 158 H 0.02 0.58 -0.17 -0.55 8.43 8.31 3hd7H1 GLY 158 HA2 0.02 -0.02 0.50 -0.51 4.01 4.00 3hd7H1 GLY 158 HA3 0.03 0.09 0.34 -0.51 4.01 3.95 3hd7H1 ASN 159 H 0.02 0.35 -0.18 -0.55 8.53 8.18 3hd7H1 ASN 159 HA 0.05 0.00 0.54 -0.75 4.76 4.60 3hd7H1 ASN 159 HB2 0.01 0.25 0.23 -0.04 2.88 3.33 3hd7H1 ASN 159 HB3 -0.01 -0.08 0.07 -0.04 2.79 2.73 3hd7H1 ASN 159 HD21 -0.00 -0.03 -0.03 -0.04 7.03 6.92 3hd7H1 ASN 159 HD22 -0.00 -0.00 0.08 -0.04 7.74 7.77 3hd7H1 LEU 160 H 0.02 0.47 -0.02 -0.55 8.37 8.29 3hd7H1 LEU 160 HA 0.02 -0.04 0.39 -0.75 4.35 3.97 3hd7H1 LEU 160 HB2 0.02 0.13 0.26 -0.04 1.64 2.01 3hd7H1 LEU 160 HB3 0.02 -0.03 0.00 -0.04 1.64 1.59 3hd7H1 LEU 160 HG 0.01 -0.05 0.06 -0.04 1.64 1.62 3hd7H1 LEU 160 HD13 0.01 0.01 -0.01 -0.04 0.93 0.89 3hd7H1 LEU 160 HD23 0.01 -0.00 0.02 -0.04 0.89 0.87 3hd7H1 ARG 161 H 0.03 0.62 -0.11 -0.55 8.46 8.45 3hd7H1 ARG 161 HA 0.02 -0.01 0.45 -0.75 4.34 4.05 3hd7H1 ARG 161 HB2 0.01 0.01 0.13 -0.04 1.90 2.01 3hd7H1 ARG 161 HB3 0.03 0.16 0.18 -0.04 1.80 2.12 3hd7H1 ARG 161 HG2 -0.01 -0.01 -0.28 -0.04 1.67 1.33 3hd7H1 ARG 161 HG3 -0.00 -0.04 0.01 -0.04 1.67 1.60 3hd7H1 ARG 161 HD2 -0.00 -0.01 0.01 -0.04 3.22 3.18 3hd7H1 ARG 161 HD3 -0.01 0.03 0.01 -0.04 3.22 3.21 3hd7H1 HIS 162 H 0.12 0.48 -0.17 -0.55 8.41 8.30 3hd7H1 HIS 162 HA 0.00 -0.03 0.35 -0.75 4.63 4.20 3hd7H1 HIS 162 HB2 0.00 0.12 0.23 -0.04 3.26 3.57 3hd7H1 HIS 162 HB3 0.00 0.10 0.23 -0.04 3.20 3.48 3hd7H1 HIS 162 HD2 0.00 0.01 0.03 -0.04 6.97 6.96 3hd7H1 HIS 162 HE1 0.00 -0.02 -0.00 -0.04 7.75 7.68 3hd7H1 MET 163 H 0.11 0.64 -0.04 -0.55 8.47 8.64 3hd7H1 MET 163 HA 0.08 -0.04 0.43 -0.75 4.52 4.24 3hd7H1 MET 163 HB2 0.03 0.14 0.20 -0.04 2.15 2.48 3hd7H1 MET 163 HB3 0.02 -0.05 -0.01 -0.04 2.03 1.96 3hd7H1 MET 163 HG2 -0.00 -0.05 0.04 -0.04 2.63 2.58 3hd7H1 MET 163 HG3 -0.01 0.02 0.05 -0.04 2.56 2.58 3hd7H1 MET 163 HE3 0.01 -0.00 0.01 -0.04 2.10 2.08 3hd7H1 ALA 164 H 0.04 0.73 0.04 -0.55 8.40 8.66 3hd7H1 ALA 164 HA 0.02 -0.06 0.38 -0.75 4.34 3.93 3hd7H1 ALA 164 HB3 0.01 0.02 0.12 -0.04 1.41 1.53 3hd7H1 LEU 165 H 0.03 0.51 -0.47 -0.55 8.37 7.89 3hd7H1 LEU 165 HA 0.00 0.02 0.59 -0.75 4.35 4.20 3hd7H1 LEU 165 HB2 -0.02 0.28 0.23 -0.04 1.64 2.08 3hd7H1 LEU 165 HB3 -0.03 -0.09 0.05 -0.04 1.64 1.52 3hd7H1 LEU 165 HG -0.02 0.35 0.02 -0.04 1.64 1.94 3hd7H1 LEU 165 HD13 -0.09 -0.03 -0.01 -0.04 0.93 0.75 3hd7H1 LEU 165 HD23 -0.02 -0.03 -0.02 -0.04 0.89 0.78 3hd7H1 ASP 166 H 0.07 0.47 0.14 -0.55 8.40 8.54 3hd7H1 ASP 166 HA 0.03 0.02 0.58 -0.75 4.63 4.50 3hd7H1 ASP 166 HB2 0.06 0.07 0.23 -0.04 2.71 3.03 3hd7H1 ASP 166 HB3 0.04 -0.05 0.04 -0.04 2.70 2.69 3hd7H1 MET 167 H 0.03 0.93 0.14 -0.55 8.47 9.03 3hd7H1 MET 167 HA 0.01 -0.03 0.41 -0.75 4.52 4.16 3hd7H1 MET 167 HB2 0.02 -0.02 0.02 -0.04 2.15 2.13 3hd7H1 MET 167 HB3 0.02 0.06 0.07 -0.04 2.03 2.14 3hd7H1 MET 167 HG2 0.01 0.01 -0.17 -0.04 2.63 2.44 3hd7H1 MET 167 HG3 0.01 -0.05 0.05 -0.04 2.56 2.53 3hd7H1 MET 167 HE3 0.01 -0.01 -0.03 -0.04 2.10 2.03 3hd7H1 GLY 168 H 0.01 0.34 -0.66 -0.55 8.43 7.58 3hd7H1 GLY 168 HA2 0.01 0.01 0.59 -0.51 4.01 4.11 3hd7H1 GLY 168 HA3 0.01 0.12 0.34 -0.51 4.01 3.97 3hd7H1 ASN 169 H 0.01 0.68 0.16 -0.55 8.53 8.83 3hd7H1 ASN 169 HA 0.00 -0.00 0.40 -0.75 4.76 4.41 3hd7H1 ASN 169 HB2 0.01 0.04 0.20 -0.04 2.88 3.09 3hd7H1 ASN 169 HB3 0.01 -0.05 0.10 -0.04 2.79 2.80 3hd7H1 ASN 169 HD21 -0.01 -0.03 0.02 -0.04 7.03 6.97 3hd7H1 ASN 169 HD22 0.00 -0.03 0.02 -0.04 7.74 7.68 3hd7H1 GLU 170 H 0.01 0.56 -0.44 -0.55 8.60 8.18 3hd7H1 GLU 170 HA 0.01 0.07 0.61 -0.75 4.29 4.22 3hd7H1 GLU 170 HB2 0.01 0.05 0.04 -0.04 2.09 2.15 3hd7H1 GLU 170 HB3 0.01 0.08 0.12 -0.04 1.99 2.15 3hd7H1 GLU 170 HG2 0.01 0.01 -0.02 -0.04 2.34 2.29 3hd7H1 GLU 170 HG3 0.01 -0.05 -0.18 -0.04 2.34 2.07 3hd7H1 ILE 171 H 0.01 0.48 0.04 -0.55 8.25 8.22 3hd7H1 ILE 171 HA 0.00 -0.04 0.52 -0.75 4.18 3.90 3hd7H1 ILE 171 HB 0.00 0.17 0.23 -0.04 1.89 2.25 3hd7H1 ILE 171 HG12 0.00 -0.09 0.10 -0.04 1.49 1.47 3hd7H1 ILE 171 HG13 0.01 0.17 0.23 -0.04 1.21 1.58 3hd7H1 ILE 171 HG23 0.00 -0.02 -0.03 -0.04 0.93 0.84 3hd7H1 ILE 171 HD13 0.00 -0.01 0.05 -0.04 0.88 0.88 3hd7H1 ASP 172 H 0.00 0.62 -0.28 -0.55 8.40 8.20 3hd7H1 ASP 172 HA 0.00 0.02 0.45 -0.75 4.63 4.35 3hd7H1 ASP 172 HB2 0.00 0.12 0.08 -0.04 2.71 2.86 3hd7H1 ASP 172 HB3 0.00 -0.04 0.03 -0.04 2.70 2.65 3hd7H1 THR 173 H 0.00 0.43 -0.48 -0.55 8.28 7.69 3hd7H1 THR 173 HA 0.00 0.11 0.76 -0.75 4.39 4.51 3hd7H1 THR 173 HB 0.00 0.17 0.26 -0.04 4.32 4.71 3hd7H1 THR 173 HG23 0.00 -0.03 -0.04 -0.04 1.22 1.11 3hd7H1 GLN 174 H 0.00 0.53 0.17 -0.55 8.47 8.62 3hd7H1 GLN 174 HA 0.00 0.05 0.61 -0.75 4.36 4.26 3hd7H1 GLN 174 HB2 0.00 0.05 0.15 -0.04 2.15 2.31 3hd7H1 GLN 174 HB3 0.00 -0.02 0.07 -0.04 2.02 2.03 3hd7H1 GLN 174 HG2 0.00 -0.02 0.04 -0.04 2.40 2.38 3hd7H1 GLN 174 HG3 0.00 0.10 0.00 -0.04 2.39 2.45 3hd7H1 GLN 174 HE21 0.00 0.00 -0.02 -0.04 6.97 6.92 3hd7H1 GLN 174 HE22 0.00 0.01 -0.02 -0.04 7.69 7.64 3hd7H1 ASN 175 H 0.00 0.65 -0.10 -0.55 8.53 8.54 3hd7H1 ASN 175 HA 0.00 0.05 0.72 -0.75 4.76 4.77 3hd7H1 ASN 175 HB2 0.00 0.19 0.12 -0.04 2.88 3.15 3hd7H1 ASN 175 HB3 0.00 -0.02 0.01 -0.04 2.79 2.74 3hd7H1 ASN 175 HD21 0.00 -0.02 0.01 -0.04 7.03 6.98 3hd7H1 ASN 175 HD22 0.00 0.00 0.01 -0.04 7.74 7.71 3hd7H1 ARG 176 H 0.00 0.16 -0.59 -0.55 8.46 7.48 3hd7H1 ARG 176 HA 0.00 0.06 0.53 -0.75 4.34 4.18 3hd7H1 ARG 176 HB2 0.00 0.24 0.25 -0.04 1.90 2.35 3hd7H1 ARG 176 HB3 0.00 0.24 0.22 -0.04 1.80 2.21 3hd7H1 ARG 176 HG2 0.00 -0.07 0.00 -0.04 1.67 1.56 3hd7H1 ARG 176 HG3 0.00 -0.01 0.08 -0.04 1.67 1.70 3hd7H1 ARG 176 HD2 0.00 -0.01 0.01 -0.04 3.22 3.18 3hd7H1 ARG 176 HD3 0.00 -0.04 0.02 -0.04 3.22 3.16 3hd7H1 GLN 177 H 0.00 0.32 -0.16 -0.55 8.47 8.09 3hd7H1 GLN 177 HA 0.00 0.05 0.42 -0.75 4.36 4.08 3hd7H1 GLN 177 HB2 0.00 0.15 0.21 -0.04 2.15 2.47 3hd7H1 GLN 177 HB3 0.00 0.06 0.18 -0.04 2.02 2.22 3hd7H1 GLN 177 HG2 0.00 -0.04 -0.05 -0.04 2.40 2.27 3hd7H1 GLN 177 HG3 0.00 -0.01 0.06 -0.04 2.39 2.40 3hd7H1 GLN 177 HE21 0.00 0.00 0.00 -0.04 6.97 6.94 3hd7H1 GLN 177 HE22 0.00 -0.01 0.01 -0.04 7.69 7.65 3hd7H1 ILE 178 H 0.00 0.52 -0.04 -0.55 8.25 8.19 3hd7H1 ILE 178 HA 0.00 -0.01 0.40 -0.75 4.18 3.83 3hd7H1 ILE 178 HB 0.00 0.07 0.12 -0.04 1.89 2.05 3hd7H1 ILE 178 HG12 0.00 -0.05 0.06 -0.04 1.49 1.46 3hd7H1 ILE 178 HG13 0.00 0.18 0.18 -0.04 1.21 1.53 3hd7H1 ILE 178 HG23 0.00 -0.00 -0.08 -0.04 0.93 0.80 3hd7H1 ILE 178 HD13 0.00 -0.01 0.02 -0.04 0.88 0.85 3hd7H1 ASP 179 H 0.00 0.38 -0.40 -0.55 8.40 7.84 3hd7H1 ASP 179 HA 0.00 0.02 0.41 -0.75 4.63 4.31 3hd7H1 ASP 179 HB2 0.00 0.17 0.11 -0.04 2.71 2.94 3hd7H1 ASP 179 HB3 0.00 -0.05 0.02 -0.04 2.70 2.63 3hd7H1 ARG 180 H 0.00 0.35 -0.42 -0.55 8.46 7.83 3hd7H1 ARG 180 HA 0.00 0.06 0.62 -0.75 4.34 4.26 3hd7H1 ARG 180 HB2 0.00 0.06 0.13 -0.04 1.90 2.05 3hd7H1 ARG 180 HB3 0.00 0.17 0.27 -0.04 1.80 2.20 3hd7H1 ARG 180 HG2 0.00 -0.05 -0.19 -0.04 1.67 1.38 3hd7H1 ARG 180 HG3 0.00 -0.05 0.05 -0.04 1.67 1.63 3hd7H1 ARG 180 HD2 0.00 -0.03 -0.00 -0.04 3.22 3.15 3hd7H1 ARG 180 HD3 0.00 0.02 0.02 -0.04 3.22 3.22 3hd7H1 ILE 181 H 0.00 0.78 0.19 -0.55 8.25 8.68 3hd7H1 ILE 181 HA 0.00 -0.02 0.46 -0.75 4.18 3.86 3hd7H1 ILE 181 HB 0.00 0.05 0.16 -0.04 1.89 2.05 3hd7H1 ILE 181 HG12 0.00 -0.04 0.05 -0.04 1.49 1.46 3hd7H1 ILE 181 HG13 0.00 0.13 0.03 -0.04 1.21 1.33 3hd7H1 ILE 181 HG23 0.00 -0.01 -0.10 -0.04 0.93 0.79 3hd7H1 ILE 181 HD13 0.00 -0.01 -0.03 -0.04 0.88 0.80 3hd7H1 MET 182 H 0.00 0.65 -0.30 -0.55 8.47 8.27 3hd7H1 MET 182 HA 0.00 0.03 0.48 -0.75 4.52 4.27 3hd7H1 MET 182 HB2 0.00 0.19 0.10 -0.04 2.15 2.40 3hd7H1 MET 182 HB3 0.00 -0.03 0.03 -0.04 2.03 1.99 3hd7H1 MET 182 HG2 0.00 -0.04 0.03 -0.04 2.63 2.59 3hd7H1 MET 182 HG3 0.00 -0.02 -0.00 -0.04 2.56 2.49 3hd7H1 MET 182 HE3 0.00 0.00 -0.01 -0.04 2.10 2.05 3hd7H1 GLU 183 H 0.00 0.49 -0.45 -0.55 8.60 8.09 3hd7H1 GLU 183 HA 0.00 0.12 0.84 -0.75 4.29 4.50 3hd7H1 GLU 183 HB2 0.00 0.17 0.26 -0.04 2.09 2.48 3hd7H1 GLU 183 HB3 0.00 -0.07 0.06 -0.04 1.99 1.94 3hd7H1 GLU 183 HG2 0.00 -0.05 0.03 -0.04 2.34 2.29 3hd7H1 GLU 183 HG3 0.00 0.34 0.14 -0.04 2.34 2.79 3hd7H1 LYS 184 H 0.00 0.51 0.15 -0.55 8.42 8.53 3hd7H1 LYS 184 HA 0.00 0.04 0.54 -0.75 4.32 4.15 3hd7H1 LYS 184 HB2 0.00 0.09 0.14 -0.04 1.87 2.06 3hd7H1 LYS 184 HB3 0.00 -0.01 0.06 -0.04 1.79 1.79 3hd7H1 LYS 184 HG2 0.00 -0.02 0.06 -0.04 1.46 1.46 3hd7H1 LYS 184 HG3 0.00 0.10 0.09 -0.04 1.46 1.62 3hd7H1 LYS 184 HD2 0.00 -0.00 -0.01 -0.04 1.69 1.64 3hd7H1 LYS 184 HD3 0.00 -0.01 0.01 -0.04 1.68 1.64 3hd7H1 LYS 184 HE2 0.00 -0.01 0.00 -0.04 2.99 2.95 3hd7H1 LYS 184 HE3 0.00 0.01 -0.02 -0.04 2.99 2.94 3hd7H1 ALA 185 H 0.00 0.52 -0.23 -0.55 8.40 8.14 3hd7H1 ALA 185 HA 0.00 0.04 0.45 -0.75 4.34 4.08 3hd7H1 ALA 185 HB3 0.00 0.01 0.08 -0.04 1.41 1.46 3hd7H1 ASP 186 H 0.00 0.24 -0.72 -0.55 8.40 7.37 3hd7H1 ASP 186 HA 0.00 0.10 0.76 -0.75 4.63 4.73 3hd7H1 ASP 186 HB2 0.00 0.29 0.24 -0.04 2.71 3.20 3hd7H1 ASP 186 HB3 0.00 0.10 0.21 -0.04 2.70 2.96 3hd7H1 SER 187 H 0.00 0.62 0.09 -0.55 8.46 8.62 3hd7H1 SER 187 HA 0.00 0.04 0.52 -0.75 4.49 4.30 3hd7H1 SER 187 HB2 0.00 0.02 0.14 -0.04 3.95 4.07 3hd7H1 SER 187 HB3 0.00 0.09 0.18 -0.04 3.93 4.16 3hd7H1 ASN 188 H 0.00 0.26 -0.55 -0.55 8.53 7.69 3hd7H1 ASN 188 HA 0.00 0.10 0.73 -0.75 4.76 4.83 3hd7H1 ASN 188 HB2 0.00 0.09 0.11 -0.04 2.88 3.04 3hd7H1 ASN 188 HB3 0.00 -0.03 0.04 -0.04 2.79 2.76 3hd7H1 ASN 188 HD21 0.00 -0.03 -0.02 -0.04 7.03 6.94 3hd7H1 ASN 188 HD22 0.00 -0.01 -0.03 -0.04 7.74 7.66 3hd7H1 LYS 189 H 0.00 0.27 -0.33 -0.55 8.42 7.81 3hd7H1 LYS 189 HA 0.00 0.11 0.77 -0.75 4.32 4.45 3hd7H1 LYS 189 HB2 0.00 0.16 0.20 -0.04 1.87 2.18 3hd7H1 LYS 189 HB3 0.00 0.09 0.20 -0.04 1.79 2.04 3hd7H1 LYS 189 HG2 0.00 -0.07 -0.03 -0.04 1.46 1.32 3hd7H1 LYS 189 HG3 0.00 -0.01 0.09 -0.04 1.46 1.50 3hd7H1 LYS 189 HD2 0.00 0.02 0.04 -0.04 1.69 1.71 3hd7H1 LYS 189 HD3 0.00 0.02 0.02 -0.04 1.68 1.67 3hd7H1 LYS 189 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.91 3hd7H1 LYS 189 HE3 0.00 -0.00 0.01 -0.04 2.99 2.96 3hd7H1 THR 190 H 0.00 0.54 -0.03 -0.55 8.28 8.24 3hd7H1 THR 190 HA 0.00 0.06 0.50 -0.75 4.39 4.20 3hd7H1 THR 190 HB 0.00 0.07 0.12 -0.04 4.32 4.47 3hd7H1 THR 190 HG23 0.00 -0.01 -0.02 -0.04 1.22 1.15 3hd7H1 ARG 191 H 0.00 0.27 -0.38 -0.55 8.46 7.81 3hd7H1 ARG 191 HA 0.00 0.05 0.42 -0.75 4.34 4.06 3hd7H1 ARG 191 HB2 0.00 0.43 0.33 -0.04 1.90 2.62 3hd7H1 ARG 191 HB3 0.00 0.04 0.02 -0.04 1.80 1.82 3hd7H1 ARG 191 HG2 0.00 -0.02 0.03 -0.04 1.67 1.64 3hd7H1 ARG 191 HG3 0.00 -0.04 0.06 -0.04 1.67 1.65 3hd7H1 ARG 191 HD2 0.00 -0.03 0.05 -0.04 3.22 3.20 3hd7H1 ARG 191 HD3 0.00 0.10 0.06 -0.04 3.22 3.34 3hd7H1 ILE 192 H 0.00 0.21 -0.56 -0.55 8.25 7.35 3hd7H1 ILE 192 HA 0.00 0.09 0.62 -0.75 4.18 4.13 3hd7H1 ILE 192 HB 0.00 0.11 0.19 -0.04 1.89 2.15 3hd7H1 ILE 192 HG12 0.00 -0.05 -0.00 -0.04 1.49 1.40 3hd7H1 ILE 192 HG13 0.00 0.06 0.02 -0.04 1.21 1.25 3hd7H1 ILE 192 HG23 0.00 -0.01 -0.11 -0.04 0.93 0.77 3hd7H1 ILE 192 HD13 0.00 -0.01 0.03 -0.04 0.88 0.86 3hd7H1 ASP 193 H 0.00 0.71 0.03 -0.55 8.40 8.59 3hd7H1 ASP 193 HA 0.00 0.03 0.46 -0.75 4.63 4.37 3hd7H1 ASP 193 HB2 0.00 0.04 0.17 -0.04 2.71 2.88 3hd7H1 ASP 193 HB3 0.00 -0.03 0.02 -0.04 2.70 2.65 3hd7H1 GLU 194 H 0.00 0.35 -0.45 -0.55 8.60 7.95 3hd7H1 GLU 194 HA 0.00 0.06 0.48 -0.75 4.29 4.08 3hd7H1 GLU 194 HB2 0.00 -0.00 0.09 -0.04 2.09 2.13 3hd7H1 GLU 194 HB3 0.00 0.13 0.13 -0.04 1.99 2.20 3hd7H1 GLU 194 HG2 0.00 0.01 -0.34 -0.04 2.34 1.96 3hd7H1 GLU 194 HG3 0.00 -0.04 -0.04 -0.04 2.34 2.22 3hd7H1 ALA 195 H 0.00 0.38 -0.11 -0.55 8.40 8.12 3hd7H1 ALA 195 HA 0.00 0.04 0.46 -0.75 4.34 4.09 3hd7H1 ALA 195 HB3 0.00 0.02 0.14 -0.04 1.41 1.53 3hd7H1 ASN 196 H 0.00 0.60 -0.26 -0.55 8.53 8.32 3hd7H1 ASN 196 HA 0.00 0.03 0.42 -0.75 4.76 4.46 3hd7H1 ASN 196 HB2 0.00 0.10 0.11 -0.04 2.88 3.05 3hd7H1 ASN 196 HB3 0.00 0.05 0.04 -0.04 2.79 2.84 3hd7H1 ASN 196 HD21 0.00 -0.04 0.00 -0.04 7.03 6.96 3hd7H1 ASN 196 HD22 0.00 0.03 -0.04 -0.04 7.74 7.68 3hd7H1 GLN 197 H 0.00 0.33 -0.53 -0.55 8.47 7.72 3hd7H1 GLN 197 HA 0.00 0.11 0.85 -0.75 4.36 4.57 3hd7H1 GLN 197 HB2 0.00 0.21 0.15 -0.04 2.15 2.46 3hd7H1 GLN 197 HB3 0.00 -0.03 0.01 -0.04 2.02 1.96 3hd7H1 GLN 197 HG2 0.00 -0.06 0.09 -0.04 2.40 2.40 3hd7H1 GLN 197 HG3 0.00 0.01 -0.01 -0.04 2.39 2.35 3hd7H1 GLN 197 HE21 0.00 -0.06 -0.00 -0.04 6.97 6.86 3hd7H1 GLN 197 HE22 0.00 0.18 0.03 -0.04 7.69 7.86 3hd7H1 ARG 198 H 0.00 0.30 -0.18 -0.55 8.46 8.03 3hd7H1 ARG 198 HA 0.00 0.10 0.66 -0.75 4.34 4.35 3hd7H1 ARG 198 HB2 0.00 0.09 0.16 -0.04 1.90 2.11 3hd7H1 ARG 198 HB3 0.00 -0.02 0.06 -0.04 1.80 1.80 3hd7H1 ARG 198 HG2 0.00 -0.01 0.02 -0.04 1.67 1.64 3hd7H1 ARG 198 HG3 0.00 0.10 0.01 -0.04 1.67 1.74 3hd7H1 ARG 198 HD2 0.00 -0.01 0.02 -0.04 3.22 3.19 3hd7H1 ARG 198 HD3 0.00 -0.03 -0.01 -0.04 3.22 3.14 3hd7H1 ALA 199 H 0.00 0.15 -0.35 -0.55 8.40 7.66 3hd7H1 ALA 199 HA 0.00 0.08 0.54 -0.75 4.34 4.21 3hd7H1 ALA 199 HB3 0.00 0.01 0.04 -0.04 1.41 1.42 3hd7H1 THR 200 H 0.00 0.07 -0.47 -0.55 8.28 7.34 3hd7H1 THR 200 HA 0.00 0.07 0.22 -0.75 4.39 3.93 3hd7H1 THR 200 HB 0.00 0.18 0.07 -0.04 4.32 4.53 3hd7H1 THR 200 HG23 0.00 -0.02 0.04 -0.04 1.22 1.20