============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. HIS 17 0.900 48.721 39.386 -74.262 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xtgB1 MET 146 HA 0.00 0.04 0.24 -0.75 4.52 4.04 1xtgB1 MET 146 HB2 0.00 -0.05 0.06 -0.04 2.15 2.12 1xtgB1 MET 146 HB3 0.00 0.04 0.00 -0.04 2.03 2.03 1xtgB1 MET 146 HG2 0.00 0.02 0.06 -0.04 2.63 2.67 1xtgB1 MET 146 HG3 0.00 -0.01 0.06 -0.04 2.56 2.57 1xtgB1 MET 146 HE3 0.00 0.01 0.01 -0.04 2.10 2.08 1xtgB1 ASP 147 H 0.00 0.21 0.15 -0.55 8.40 8.22 1xtgB1 ASP 147 HA 0.00 0.18 0.90 -0.75 4.63 4.96 1xtgB1 ASP 147 HB2 0.00 0.04 0.04 -0.04 2.71 2.74 1xtgB1 ASP 147 HB3 0.00 -0.01 0.16 -0.04 2.70 2.81 1xtgB1 GLU 148 H 0.00 0.27 0.05 -0.55 8.60 8.38 1xtgB1 GLU 148 HA 0.00 0.11 0.51 -0.75 4.29 4.16 1xtgB1 GLU 148 HB2 0.00 0.07 0.07 -0.04 2.09 2.19 1xtgB1 GLU 148 HB3 0.00 0.03 0.04 -0.04 1.99 2.02 1xtgB1 GLU 148 HG2 -0.00 0.02 0.04 -0.04 2.34 2.36 1xtgB1 GLU 148 HG3 0.00 -0.07 0.06 -0.04 2.34 2.29 1xtgB1 ASN 149 H 0.00 0.15 -0.29 -0.55 8.53 7.85 1xtgB1 ASN 149 HA 0.00 0.11 0.39 -0.75 4.76 4.50 1xtgB1 ASN 149 HB2 0.00 0.06 0.04 -0.04 2.88 2.94 1xtgB1 ASN 149 HB3 0.00 0.01 0.04 -0.04 2.79 2.79 1xtgB1 ASN 149 HD21 0.00 0.03 -0.07 -0.04 7.03 6.95 1xtgB1 ASN 149 HD22 0.00 0.00 -0.10 -0.04 7.74 7.60 1xtgB1 LEU 150 H 0.00 0.17 -0.19 -0.55 8.37 7.81 1xtgB1 LEU 150 HA 0.00 0.04 0.36 -0.75 4.35 4.00 1xtgB1 LEU 150 HB2 0.00 0.02 0.11 -0.04 1.64 1.73 1xtgB1 LEU 150 HB3 0.00 0.14 0.09 -0.04 1.64 1.83 1xtgB1 LEU 150 HG 0.00 -0.00 -0.15 -0.04 1.64 1.45 1xtgB1 LEU 150 HD13 0.00 -0.01 0.06 -0.04 0.93 0.94 1xtgB1 LEU 150 HD23 0.00 0.02 0.01 -0.04 0.89 0.88 1xtgB1 GLU 151 H 0.00 0.25 -0.42 -0.55 8.60 7.89 1xtgB1 GLU 151 HA 0.00 0.03 0.41 -0.75 4.29 3.98 1xtgB1 GLU 151 HB2 0.00 0.04 0.14 -0.04 2.09 2.23 1xtgB1 GLU 151 HB3 0.00 0.13 0.10 -0.04 1.99 2.18 1xtgB1 GLU 151 HG2 -0.00 -0.01 -0.04 -0.04 2.34 2.25 1xtgB1 GLU 151 HG3 0.00 -0.02 0.06 -0.04 2.34 2.34 1xtgB1 GLN 152 H 0.00 0.46 -0.17 -0.55 8.47 8.22 1xtgB1 GLN 152 HA 0.00 0.02 0.48 -0.75 4.36 4.10 1xtgB1 GLN 152 HB2 0.00 0.13 0.19 -0.04 2.15 2.43 1xtgB1 GLN 152 HB3 0.00 -0.05 0.06 -0.04 2.02 1.99 1xtgB1 GLN 152 HG2 0.00 -0.05 0.04 -0.04 2.40 2.35 1xtgB1 GLN 152 HG3 0.00 0.38 0.14 -0.04 2.39 2.87 1xtgB1 GLN 152 HE21 0.00 -0.01 -0.06 -0.04 6.97 6.86 1xtgB1 GLN 152 HE22 0.00 -0.03 -0.27 -0.04 7.69 7.35 1xtgB1 VAL 153 H 0.00 0.54 -0.08 -0.55 8.24 8.15 1xtgB1 VAL 153 HA 0.00 0.01 0.42 -0.75 4.13 3.81 1xtgB1 VAL 153 HB 0.00 0.11 0.21 -0.04 2.12 2.40 1xtgB1 VAL 153 HG13 0.00 -0.01 -0.13 -0.04 0.97 0.80 1xtgB1 VAL 153 HG23 0.00 0.03 -0.02 -0.04 0.95 0.92 1xtgB1 SER 154 H 0.00 0.68 -0.01 -0.55 8.46 8.59 1xtgB1 SER 154 HA 0.00 -0.00 0.39 -0.75 4.49 4.12 1xtgB1 SER 154 HB2 0.00 -0.03 0.06 -0.04 3.95 3.94 1xtgB1 SER 154 HB3 0.00 -0.01 0.12 -0.04 3.93 4.00 1xtgB1 GLY 155 H 0.00 0.42 -0.40 -0.55 8.43 7.90 1xtgB1 GLY 155 HA2 0.00 0.01 0.46 -0.51 4.01 3.97 1xtgB1 GLY 155 HA3 0.00 0.08 0.34 -0.51 4.01 3.92 1xtgB1 ILE 156 H 0.00 0.65 0.03 -0.55 8.25 8.38 1xtgB1 ILE 156 HA 0.01 -0.01 0.46 -0.75 4.18 3.89 1xtgB1 ILE 156 HB 0.01 0.12 0.18 -0.04 1.89 2.15 1xtgB1 ILE 156 HG12 0.01 -0.05 0.05 -0.04 1.49 1.46 1xtgB1 ILE 156 HG13 0.00 0.15 0.12 -0.04 1.21 1.44 1xtgB1 ILE 156 HG23 0.01 -0.02 -0.09 -0.04 0.93 0.79 1xtgB1 ILE 156 HD13 0.00 -0.02 -0.03 -0.04 0.88 0.79 1xtgB1 ILE 157 H 0.01 0.59 -0.21 -0.55 8.25 8.10 1xtgB1 ILE 157 HA 0.01 -0.01 0.41 -0.75 4.18 3.84 1xtgB1 ILE 157 HB 0.01 0.17 0.16 -0.04 1.89 2.19 1xtgB1 ILE 157 HG12 0.01 -0.05 0.02 -0.04 1.49 1.42 1xtgB1 ILE 157 HG13 0.01 0.24 0.02 -0.04 1.21 1.44 1xtgB1 ILE 157 HG23 0.01 -0.02 -0.09 -0.04 0.93 0.79 1xtgB1 ILE 157 HD13 0.00 -0.03 -0.07 -0.04 0.88 0.75 1xtgB1 GLY 158 H 0.01 0.45 -0.32 -0.55 8.43 8.03 1xtgB1 GLY 158 HA2 0.02 -0.01 0.41 -0.51 4.01 3.92 1xtgB1 GLY 158 HA3 0.01 0.09 0.35 -0.51 4.01 3.96 1xtgB1 ASN 159 H 0.02 0.39 -0.08 -0.55 8.53 8.31 1xtgB1 ASN 159 HA 0.05 0.01 0.43 -0.75 4.76 4.50 1xtgB1 ASN 159 HB2 0.02 0.13 0.13 -0.04 2.88 3.13 1xtgB1 ASN 159 HB3 0.04 -0.04 0.06 -0.04 2.79 2.80 1xtgB1 ASN 159 HD21 -0.00 -0.01 0.01 -0.04 7.03 6.99 1xtgB1 ASN 159 HD22 0.00 -0.03 0.03 -0.04 7.74 7.70 1xtgB1 LEU 160 H 0.03 0.48 -0.22 -0.55 8.37 8.11 1xtgB1 LEU 160 HA 0.02 0.02 0.47 -0.75 4.35 4.10 1xtgB1 LEU 160 HB2 0.01 0.13 0.16 -0.04 1.64 1.91 1xtgB1 LEU 160 HB3 0.01 -0.04 0.02 -0.04 1.64 1.58 1xtgB1 LEU 160 HG 0.01 0.17 0.04 -0.04 1.64 1.82 1xtgB1 LEU 160 HD13 0.01 -0.02 -0.05 -0.04 0.93 0.82 1xtgB1 LEU 160 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.83 1xtgB1 ARG 161 H 0.03 0.59 -0.14 -0.55 8.46 8.40 1xtgB1 ARG 161 HA 0.02 -0.01 0.42 -0.75 4.34 4.02 1xtgB1 ARG 161 HB2 0.02 0.04 0.14 -0.04 1.90 2.07 1xtgB1 ARG 161 HB3 0.04 0.19 0.18 -0.04 1.80 2.17 1xtgB1 ARG 161 HG2 0.03 -0.01 -0.11 -0.04 1.67 1.54 1xtgB1 ARG 161 HG3 0.02 -0.05 0.07 -0.04 1.67 1.68 1xtgB1 ARG 161 HD2 0.02 0.01 0.01 -0.04 3.22 3.22 1xtgB1 ARG 161 HD3 0.02 -0.03 -0.01 -0.04 3.22 3.16 1xtgB1 HIS 162 H 0.12 0.38 -0.29 -0.55 8.41 8.08 1xtgB1 HIS 162 HA 0.00 0.03 0.45 -0.75 4.63 4.36 1xtgB1 HIS 162 HB2 0.00 -0.01 0.11 -0.04 3.26 3.33 1xtgB1 HIS 162 HB3 0.00 0.19 0.15 -0.04 3.20 3.50 1xtgB1 HIS 162 HD2 0.00 0.01 -0.07 -0.04 6.97 6.87 1xtgB1 HIS 162 HE1 0.00 -0.02 0.02 -0.04 7.75 7.71 1xtgB1 MET 163 H 0.01 0.37 -0.23 -0.55 8.47 8.07 1xtgB1 MET 163 HA -0.18 0.08 0.64 -0.75 4.52 4.31 1xtgB1 MET 163 HB2 -0.01 0.12 0.14 -0.04 2.15 2.36 1xtgB1 MET 163 HB3 -0.03 -0.07 0.07 -0.04 2.03 1.95 1xtgB1 MET 163 HG2 0.05 0.09 0.03 -0.04 2.63 2.75 1xtgB1 MET 163 HG3 0.02 -0.02 0.01 -0.04 2.56 2.53 1xtgB1 MET 163 HE3 -0.14 -0.02 -0.13 -0.04 2.10 1.77 1xtgB1 ALA 164 H -0.03 0.43 -0.24 -0.55 8.40 8.02 1xtgB1 ALA 164 HA -0.02 0.00 0.30 -0.75 4.34 3.87 1xtgB1 ALA 164 HB3 -0.01 0.07 0.11 -0.04 1.41 1.54 1xtgB1 LEU 165 H -0.07 0.29 -0.37 -0.55 8.37 7.67 1xtgB1 LEU 165 HA -0.03 0.06 0.43 -0.75 4.35 4.06 1xtgB1 LEU 165 HB2 -0.04 0.01 0.09 -0.04 1.64 1.66 1xtgB1 LEU 165 HB3 -0.09 0.08 0.04 -0.04 1.64 1.63 1xtgB1 LEU 165 HG -0.03 0.00 -0.05 -0.04 1.64 1.52 1xtgB1 LEU 165 HD13 -0.02 -0.01 0.09 -0.04 0.93 0.96 1xtgB1 LEU 165 HD23 -0.02 -0.01 0.02 -0.04 0.89 0.84 1xtgB1 ASP 166 H -0.07 0.34 -0.25 -0.55 8.40 7.87 1xtgB1 ASP 166 HA -0.04 0.19 0.98 -0.75 4.63 5.01 1xtgB1 ASP 166 HB2 -0.07 0.06 0.10 -0.04 2.71 2.75 1xtgB1 ASP 166 HB3 -0.04 -0.03 0.06 -0.04 2.70 2.65 1xtgB1 MET 167 H -0.04 0.55 0.17 -0.55 8.47 8.60 1xtgB1 MET 167 HA -0.02 0.21 0.91 -0.75 4.52 4.86 1xtgB1 MET 167 HB2 -0.02 0.04 -0.07 -0.04 2.15 2.06 1xtgB1 MET 167 HB3 -0.01 -0.03 0.10 -0.04 2.03 2.04 1xtgB1 MET 167 HG2 -0.03 -0.07 -0.22 -0.04 2.63 2.27 1xtgB1 MET 167 HG3 -0.02 -0.04 -0.02 -0.04 2.56 2.44 1xtgB1 MET 167 HE3 -0.01 0.01 -0.06 -0.04 2.10 1.99 1xtgB1 GLY 168 H -0.02 0.36 -0.04 -0.55 8.43 8.18 1xtgB1 GLY 168 HA2 -0.01 -0.01 0.41 -0.51 4.01 3.89 1xtgB1 GLY 168 HA3 -0.01 0.13 0.39 -0.51 4.01 4.01 1xtgB1 ASN 169 H -0.01 0.13 -0.25 -0.55 8.53 7.86 1xtgB1 ASN 169 HA -0.01 0.16 0.97 -0.75 4.76 5.13 1xtgB1 ASN 169 HB2 -0.01 0.01 -0.03 -0.04 2.88 2.81 1xtgB1 ASN 169 HB3 -0.01 0.03 0.06 -0.04 2.79 2.83 1xtgB1 ASN 169 HD21 -0.01 -0.01 -0.06 -0.04 7.03 6.91 1xtgB1 ASN 169 HD22 -0.01 0.03 -0.05 -0.04 7.74 7.67 1xtgB1 GLU 170 H -0.00 0.06 0.13 -0.55 8.60 8.25 1xtgB1 GLU 170 HA -0.00 0.11 0.51 -0.75 4.29 4.15 1xtgB1 GLU 170 HB2 -0.00 -0.02 0.01 -0.04 2.09 2.04 1xtgB1 GLU 170 HB3 -0.00 0.03 0.10 -0.04 1.99 2.08 1xtgB1 GLU 170 HG2 -0.00 0.05 -0.03 -0.04 2.34 2.31 1xtgB1 GLU 170 HG3 -0.00 -0.03 0.09 -0.04 2.34 2.35 1xtgB1 ILE 171 H -0.00 0.16 0.14 -0.55 8.25 8.00 1xtgB1 ILE 171 HA -0.00 0.18 0.86 -0.75 4.18 4.46 1xtgB1 ILE 171 HB -0.00 -0.15 0.15 -0.04 1.89 1.85 1xtgB1 ILE 171 HG12 -0.00 -0.00 0.05 -0.04 1.49 1.49 1xtgB1 ILE 171 HG13 -0.00 0.02 -0.18 -0.04 1.21 1.00 1xtgB1 ILE 171 HG23 -0.01 0.05 -0.16 -0.04 0.93 0.77 1xtgB1 ILE 171 HD13 -0.00 0.01 -0.01 -0.04 0.88 0.83 1xtgB1 ASP 172 H -0.00 0.13 0.15 -0.55 8.40 8.13 1xtgB1 ASP 172 HA -0.00 -0.03 0.36 -0.75 4.63 4.21 1xtgB1 ASP 172 HB2 -0.00 -0.03 0.01 -0.04 2.71 2.64 1xtgB1 ASP 172 HB3 -0.00 0.17 0.03 -0.04 2.70 2.86 1xtgB1 THR 173 H -0.00 -0.00 -0.14 -0.55 8.28 7.59 1xtgB1 THR 173 HA -0.00 0.26 0.59 -0.75 4.39 4.48 1xtgB1 THR 173 HB -0.00 0.01 0.01 -0.04 4.32 4.29 1xtgB1 THR 173 HG23 -0.00 -0.02 -0.28 -0.04 1.22 0.88 1xtgB1 GLN 174 H -0.00 -0.04 -0.08 -0.55 8.47 7.80 1xtgB1 GLN 174 HA -0.00 0.12 0.58 -0.75 4.36 4.30 1xtgB1 GLN 174 HB2 -0.00 -0.03 0.05 -0.04 2.15 2.13 1xtgB1 GLN 174 HB3 -0.00 0.02 -0.00 -0.04 2.02 2.00 1xtgB1 GLN 174 HG2 -0.00 0.05 0.00 -0.04 2.40 2.41 1xtgB1 GLN 174 HG3 -0.00 -0.08 -0.02 -0.04 2.39 2.24 1xtgB1 GLN 174 HE21 -0.00 0.02 0.00 -0.04 6.97 6.95 1xtgB1 GLN 174 HE22 -0.00 -0.02 -0.00 -0.04 7.69 7.63 1xtgB1 ASN 175 H -0.00 0.09 0.11 -0.55 8.53 8.19 1xtgB1 ASN 175 HA -0.00 0.19 0.40 -0.75 4.76 4.60 1xtgB1 ASN 175 HB2 -0.00 -0.00 0.15 -0.04 2.88 2.99 1xtgB1 ASN 175 HB3 -0.00 -0.04 0.20 -0.04 2.79 2.92 1xtgB1 ASN 175 HD21 -0.00 -0.01 0.01 -0.04 7.03 6.99 1xtgB1 ASN 175 HD22 -0.00 -0.03 0.06 -0.04 7.74 7.73 1xtgB1 ARG 176 H -0.00 0.49 0.17 -0.55 8.46 8.57 1xtgB1 ARG 176 HA -0.00 0.09 0.64 -0.75 4.34 4.31 1xtgB1 ARG 176 HB2 -0.00 0.02 0.10 -0.04 1.90 1.97 1xtgB1 ARG 176 HB3 -0.00 -0.07 -0.01 -0.04 1.80 1.68 1xtgB1 ARG 176 HG2 -0.00 0.11 0.05 -0.04 1.67 1.79 1xtgB1 ARG 176 HG3 -0.00 0.00 -0.28 -0.04 1.67 1.35 1xtgB1 ARG 176 HD2 -0.00 -0.01 -0.03 -0.04 3.22 3.14 1xtgB1 ARG 176 HD3 -0.00 -0.06 -0.02 -0.04 3.22 3.10 1xtgB1 GLN 177 H -0.00 0.18 0.21 -0.55 8.47 8.31 1xtgB1 GLN 177 HA -0.00 0.19 0.81 -0.75 4.36 4.61 1xtgB1 GLN 177 HB2 -0.00 -0.04 -0.03 -0.04 2.15 2.05 1xtgB1 GLN 177 HB3 -0.00 0.01 0.10 -0.04 2.02 2.09 1xtgB1 GLN 177 HG2 -0.00 0.08 -0.15 -0.04 2.40 2.29 1xtgB1 GLN 177 HG3 -0.00 -0.00 -0.31 -0.04 2.39 2.04 1xtgB1 GLN 177 HE21 -0.00 -0.03 -0.02 -0.04 6.97 6.88 1xtgB1 GLN 177 HE22 -0.00 0.03 -0.04 -0.04 7.69 7.63 1xtgB1 ILE 178 H -0.00 0.22 0.16 -0.55 8.25 8.08 1xtgB1 ILE 178 HA -0.00 0.18 0.91 -0.75 4.18 4.51 1xtgB1 ILE 178 HB -0.00 0.02 0.08 -0.04 1.89 1.94 1xtgB1 ILE 178 HG12 -0.00 -0.06 0.01 -0.04 1.49 1.40 1xtgB1 ILE 178 HG13 -0.00 0.06 -0.21 -0.04 1.21 1.02 1xtgB1 ILE 178 HG23 -0.00 -0.00 -0.17 -0.04 0.93 0.72 1xtgB1 ILE 178 HD13 -0.00 0.00 -0.04 -0.04 0.88 0.80 1xtgB1 ASP 179 H -0.00 0.10 0.12 -0.55 8.40 8.08 1xtgB1 ASP 179 HA -0.00 0.04 0.44 -0.75 4.63 4.36 1xtgB1 ASP 179 HB2 -0.00 -0.01 0.06 -0.04 2.71 2.72 1xtgB1 ASP 179 HB3 -0.00 0.07 0.05 -0.04 2.70 2.78 1xtgB1 ARG 180 H -0.00 0.07 0.17 -0.55 8.46 8.14 1xtgB1 ARG 180 HA -0.00 0.06 0.41 -0.75 4.34 4.06 1xtgB1 ARG 180 HB2 -0.00 -0.04 0.06 -0.04 1.90 1.88 1xtgB1 ARG 180 HB3 -0.00 0.04 -0.04 -0.04 1.80 1.76 1xtgB1 ARG 180 HG2 -0.00 0.05 0.05 -0.04 1.67 1.73 1xtgB1 ARG 180 HG3 -0.00 -0.03 0.11 -0.04 1.67 1.71 1xtgB1 ARG 180 HD2 -0.00 -0.02 0.01 -0.04 3.22 3.17 1xtgB1 ARG 180 HD3 -0.00 0.02 0.00 -0.04 3.22 3.19 1xtgB1 ILE 181 H -0.00 0.14 0.15 -0.55 8.25 7.98 1xtgB1 ILE 181 HA -0.00 0.10 0.66 -0.75 4.18 4.19 1xtgB1 ILE 181 HB -0.00 -0.03 0.15 -0.04 1.89 1.96 1xtgB1 ILE 181 HG12 -0.00 0.03 -0.03 -0.04 1.49 1.44 1xtgB1 ILE 181 HG13 -0.00 0.04 0.04 -0.04 1.21 1.25 1xtgB1 ILE 181 HG23 -0.00 0.01 -0.15 -0.04 0.93 0.74 1xtgB1 ILE 181 HD13 -0.00 -0.00 0.00 -0.04 0.88 0.84 1xtgB1 MET 182 H -0.00 0.17 0.12 -0.55 8.47 8.22 1xtgB1 MET 182 HA -0.00 0.03 0.41 -0.75 4.52 4.20 1xtgB1 MET 182 HB2 -0.00 -0.02 0.10 -0.04 2.15 2.19 1xtgB1 MET 182 HB3 -0.00 0.02 -0.05 -0.04 2.03 1.96 1xtgB1 MET 182 HG2 -0.00 0.06 0.08 -0.04 2.63 2.72 1xtgB1 MET 182 HG3 -0.00 0.00 0.01 -0.04 2.56 2.53 1xtgB1 MET 182 HE3 -0.00 0.00 -0.02 -0.04 2.10 2.04 1xtgB1 GLU 183 H -0.00 0.14 0.15 -0.55 8.60 8.35 1xtgB1 GLU 183 HA -0.00 0.08 0.57 -0.75 4.29 4.18 1xtgB1 GLU 183 HB2 -0.00 0.04 0.15 -0.04 2.09 2.24 1xtgB1 GLU 183 HB3 -0.00 -0.03 0.23 -0.04 1.99 2.14 1xtgB1 GLU 183 HG2 -0.00 -0.03 0.03 -0.04 2.34 2.30 1xtgB1 GLU 183 HG3 -0.00 0.06 -0.08 -0.04 2.34 2.29 1xtgB1 LYS 184 H -0.00 0.23 0.16 -0.55 8.42 8.25 1xtgB1 LYS 184 HA -0.00 0.11 0.54 -0.75 4.32 4.22 1xtgB1 LYS 184 HB2 -0.00 0.01 -0.02 -0.04 1.87 1.82 1xtgB1 LYS 184 HB3 -0.00 -0.04 0.06 -0.04 1.79 1.77 1xtgB1 LYS 184 HG2 -0.00 -0.02 -0.08 -0.04 1.46 1.33 1xtgB1 LYS 184 HG3 -0.00 0.15 -0.07 -0.04 1.46 1.49 1xtgB1 LYS 184 HD2 -0.00 0.01 -0.01 -0.04 1.69 1.65 1xtgB1 LYS 184 HD3 -0.00 -0.01 -0.01 -0.04 1.68 1.62 1xtgB1 LYS 184 HE2 -0.00 -0.02 -0.02 -0.04 2.99 2.91 1xtgB1 LYS 184 HE3 -0.00 0.02 0.00 -0.04 2.99 2.97 1xtgB1 ALA 185 H -0.00 0.13 0.11 -0.55 8.40 8.09 1xtgB1 ALA 185 HA -0.00 0.07 0.40 -0.75 4.34 4.05 1xtgB1 ALA 185 HB3 -0.00 0.02 0.13 -0.04 1.41 1.51 1xtgB1 ASP 186 H -0.00 0.23 0.21 -0.55 8.40 8.29 1xtgB1 ASP 186 HA -0.00 0.06 0.51 -0.75 4.63 4.45 1xtgB1 ASP 186 HB2 -0.00 0.04 0.22 -0.04 2.71 2.92 1xtgB1 ASP 186 HB3 -0.00 -0.08 0.18 -0.04 2.70 2.75 1xtgB1 SER 187 H -0.00 0.49 -0.05 -0.55 8.46 8.36 1xtgB1 SER 187 HA -0.00 0.08 0.42 -0.75 4.49 4.24 1xtgB1 SER 187 HB2 -0.00 0.02 0.02 -0.04 3.95 3.95 1xtgB1 SER 187 HB3 -0.00 -0.01 0.04 -0.04 3.93 3.92 1xtgB1 ASN 188 H -0.00 0.08 -0.16 -0.55 8.53 7.90 1xtgB1 ASN 188 HA -0.00 0.17 0.47 -0.75 4.76 4.65 1xtgB1 ASN 188 HB2 -0.00 -0.04 0.07 -0.04 2.88 2.87 1xtgB1 ASN 188 HB3 -0.00 0.03 0.12 -0.04 2.79 2.90 1xtgB1 ASN 188 HD21 -0.00 0.01 -0.11 -0.04 7.03 6.89 1xtgB1 ASN 188 HD22 -0.00 -0.04 -0.11 -0.04 7.74 7.55 1xtgB1 LYS 189 H -0.00 0.15 -0.24 -0.55 8.42 7.78 1xtgB1 LYS 189 HA -0.00 0.08 0.40 -0.75 4.32 4.04 1xtgB1 LYS 189 HB2 -0.00 -0.09 0.12 -0.04 1.87 1.86 1xtgB1 LYS 189 HB3 -0.00 -0.06 0.22 -0.04 1.79 1.91 1xtgB1 LYS 189 HG2 -0.00 0.02 0.04 -0.04 1.46 1.48 1xtgB1 LYS 189 HG3 -0.00 0.04 -0.02 -0.04 1.46 1.44 1xtgB1 LYS 189 HD2 -0.00 0.03 -0.03 -0.04 1.69 1.65 1xtgB1 LYS 189 HD3 -0.00 -0.01 -0.10 -0.04 1.68 1.53 1xtgB1 LYS 189 HE2 -0.00 0.01 -0.01 -0.04 2.99 2.94 1xtgB1 LYS 189 HE3 -0.00 0.01 -0.04 -0.04 2.99 2.92 1xtgB1 THR 190 H -0.00 0.06 0.10 -0.55 8.28 7.89 1xtgB1 THR 190 HA -0.00 0.17 0.74 -0.75 4.39 4.54 1xtgB1 THR 190 HB -0.00 0.08 0.10 -0.04 4.32 4.46 1xtgB1 THR 190 HG23 -0.00 -0.01 0.00 -0.04 1.22 1.17 1xtgB1 ARG 191 H -0.00 0.10 0.14 -0.55 8.46 8.15 1xtgB1 ARG 191 HA -0.00 0.18 0.72 -0.75 4.34 4.49 1xtgB1 ARG 191 HB2 -0.00 -0.01 -0.03 -0.04 1.90 1.82 1xtgB1 ARG 191 HB3 0.00 -0.03 0.11 -0.04 1.80 1.84 1xtgB1 ARG 191 HG2 -0.00 0.05 -0.13 -0.04 1.67 1.55 1xtgB1 ARG 191 HG3 -0.00 0.00 -0.11 -0.04 1.67 1.52 1xtgB1 ARG 191 HD2 0.00 -0.02 -0.02 -0.04 3.22 3.14 1xtgB1 ARG 191 HD3 0.00 -0.01 -0.01 -0.04 3.22 3.16 1xtgB1 ILE 192 H 0.00 0.19 0.13 -0.55 8.25 8.02 1xtgB1 ILE 192 HA -0.00 0.22 1.03 -0.75 4.18 4.68 1xtgB1 ILE 192 HB 0.00 -0.03 0.02 -0.04 1.89 1.84 1xtgB1 ILE 192 HG12 -0.00 0.08 -0.17 -0.04 1.49 1.36 1xtgB1 ILE 192 HG13 -0.00 -0.04 -0.31 -0.04 1.21 0.81 1xtgB1 ILE 192 HG23 0.00 -0.00 -0.26 -0.04 0.93 0.62 1xtgB1 ILE 192 HD13 -0.00 0.00 -0.07 -0.04 0.88 0.77 1xtgB1 ASP 193 H 0.00 0.19 0.08 -0.55 8.40 8.13 1xtgB1 ASP 193 HA 0.00 0.08 0.74 -0.75 4.63 4.69 1xtgB1 ASP 193 HB2 0.00 -0.02 0.16 -0.04 2.71 2.81 1xtgB1 ASP 193 HB3 0.00 0.10 0.03 -0.04 2.70 2.78 1xtgB1 GLU 194 H 0.00 0.13 0.14 -0.55 8.60 8.33 1xtgB1 GLU 194 HA 0.00 -0.06 0.30 -0.75 4.29 3.78 1xtgB1 GLU 194 HB2 0.00 -0.01 0.14 -0.04 2.09 2.19 1xtgB1 GLU 194 HB3 0.00 -0.01 0.10 -0.04 1.99 2.05 1xtgB1 GLU 194 HG2 0.00 0.38 -0.16 -0.04 2.34 2.52 1xtgB1 GLU 194 HG3 0.00 -0.11 0.05 -0.04 2.34 2.24 1xtgB1 ALA 195 H 0.00 -0.00 0.11 -0.55 8.40 7.96 1xtgB1 ALA 195 HA 0.00 0.22 0.67 -0.75 4.34 4.48 1xtgB1 ALA 195 HB3 0.00 -0.03 0.09 -0.04 1.41 1.44 1xtgB1 ASN 196 H 0.00 0.17 0.08 -0.55 8.53 8.24 1xtgB1 ASN 196 HA 0.00 0.18 0.89 -0.75 4.76 5.07 1xtgB1 ASN 196 HB2 0.00 -0.03 0.17 -0.04 2.88 2.98 1xtgB1 ASN 196 HB3 0.00 0.09 -0.01 -0.04 2.79 2.83 1xtgB1 ASN 196 HD21 0.00 0.05 -0.04 -0.04 7.03 6.99 1xtgB1 ASN 196 HD22 0.00 -0.03 0.02 -0.04 7.74 7.70 1xtgB1 GLN 197 H 0.00 0.19 0.01 -0.55 8.47 8.12 1xtgB1 GLN 197 HA 0.00 0.06 0.56 -0.75 4.36 4.22 1xtgB1 GLN 197 HB2 0.00 -0.02 0.15 -0.04 2.15 2.25 1xtgB1 GLN 197 HB3 0.00 0.00 -0.01 -0.04 2.02 1.97 1xtgB1 GLN 197 HG2 0.00 -0.03 -0.09 -0.04 2.40 2.24 1xtgB1 GLN 197 HG3 0.00 0.02 -0.01 -0.04 2.39 2.35 1xtgB1 GLN 197 HE21 0.00 0.02 -0.03 -0.04 6.97 6.92 1xtgB1 GLN 197 HE22 0.00 0.00 -0.03 -0.04 7.69 7.62 1xtgB1 ARG 198 H 0.00 0.18 0.21 -0.55 8.46 8.30 1xtgB1 ARG 198 HA 0.00 0.07 0.32 -0.75 4.34 3.98 1xtgB1 ARG 198 HB2 0.00 -0.07 0.23 -0.04 1.90 2.02 1xtgB1 ARG 198 HB3 0.00 0.05 0.11 -0.04 1.80 1.91 1xtgB1 ARG 198 HG2 0.00 -0.07 -0.43 -0.04 1.67 1.12 1xtgB1 ARG 198 HG3 0.00 -0.03 -0.10 -0.04 1.67 1.50 1xtgB1 ARG 198 HD2 0.00 0.02 0.01 -0.04 3.22 3.21 1xtgB1 ARG 198 HD3 0.00 0.02 -0.06 -0.04 3.22 3.14 1xtgB1 ALA 199 H 0.00 0.09 0.17 -0.55 8.40 8.12 1xtgB1 ALA 199 HA 0.00 0.06 0.45 -0.75 4.34 4.09 1xtgB1 ALA 199 HB3 0.00 0.00 0.10 -0.04 1.41 1.47 1xtgB1 THR 200 H 0.00 0.09 -0.32 -0.55 8.28 7.50 1xtgB1 THR 200 HA 0.00 0.01 0.28 -0.75 4.39 3.93 1xtgB1 THR 200 HB 0.00 0.19 0.13 -0.04 4.32 4.60 1xtgB1 THR 200 HG23 0.00 -0.23 0.14 -0.04 1.22 1.08 1xtgB1 LYS 201 H 0.00 0.08 0.11 -0.55 8.42 8.06 1xtgB1 LYS 201 HA 0.00 -0.08 0.25 -0.75 4.32 3.73 1xtgB1 LYS 201 HB2 0.00 -0.01 0.16 -0.04 1.87 1.98 1xtgB1 LYS 201 HB3 0.00 0.03 0.14 -0.04 1.79 1.92 1xtgB1 LYS 201 HG2 0.00 -0.00 -0.22 -0.04 1.46 1.20 1xtgB1 LYS 201 HG3 0.00 -0.01 -0.01 -0.04 1.46 1.39 1xtgB1 LYS 201 HD2 0.00 0.01 0.02 -0.04 1.69 1.67 1xtgB1 LYS 201 HD3 0.00 0.01 -0.02 -0.04 1.68 1.62 1xtgB1 LYS 201 HE2 0.00 -0.01 -0.04 -0.04 2.99 2.90 1xtgB1 LYS 201 HE3 0.00 -0.00 -0.02 -0.04 2.99 2.93 1xtgB1 MET 202 H 0.00 0.09 0.04 -0.55 8.47 8.06 1xtgB1 MET 202 HA 0.00 0.13 0.67 -0.75 4.52 4.57 1xtgB1 MET 202 HB2 0.00 0.04 0.09 -0.04 2.15 2.24 1xtgB1 MET 202 HB3 0.00 -0.07 0.19 -0.04 2.03 2.12 1xtgB1 MET 202 HG2 0.00 -0.05 0.01 -0.04 2.63 2.54 1xtgB1 MET 202 HG3 0.00 0.07 -0.13 -0.04 2.56 2.47 1xtgB1 MET 202 HE3 0.00 -0.01 -0.01 -0.04 2.10 2.04 1xtgB1 LEU 203 H 0.00 0.26 -0.00 -0.55 8.37 8.08 1xtgB1 LEU 203 HA 0.00 -0.04 0.34 -0.75 4.35 3.89 1xtgB1 LEU 203 HB2 0.00 0.04 0.06 -0.04 1.64 1.70 1xtgB1 LEU 203 HB3 0.00 0.01 0.02 -0.04 1.64 1.63 1xtgB1 LEU 203 HG 0.00 0.16 -0.04 -0.04 1.64 1.72 1xtgB1 LEU 203 HD13 0.00 -0.00 0.01 -0.04 0.93 0.89 1xtgB1 LEU 203 HD23 0.00 -0.03 -0.11 -0.04 0.89 0.71 1xtgB1 GLY 204 H 0.00 0.03 0.07 -0.55 8.43 7.99 1xtgB1 GLY 204 HA2 0.00 0.18 0.39 -0.51 4.01 4.07 1xtgB1 GLY 204 HA3 0.00 0.03 0.20 -0.51 4.01 3.73