============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. PHE 8 1.000 43.058 24.381 55.530 -99.200 -91.000 HIS 21 0.900 53.342 18.231 49.680 -99.200 -91.000 TYR 39 0.840 41.198 12.458 42.886 -99.200 -91.000 TRP 57 1.040 41.973 18.637 45.050 -99.200 -91.000 TRP6 57 1.020 40.480 17.005 44.225 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gxbB1 MET 139 HA -0.02 -0.05 0.23 -0.75 4.52 3.92 2gxbB1 MET 139 HB2 -0.02 0.10 0.05 -0.04 2.15 2.24 2gxbB1 MET 139 HB3 -0.02 -0.00 0.04 -0.04 2.03 2.00 2gxbB1 MET 139 HG2 -0.01 -0.18 -0.08 -0.04 2.63 2.31 2gxbB1 MET 139 HG3 -0.01 -0.13 0.01 -0.04 2.56 2.39 2gxbB1 MET 139 HE3 -0.01 0.01 0.03 -0.04 2.10 2.09 2gxbB1 GLU 140 H -0.02 0.17 0.10 -0.55 8.60 8.30 2gxbB1 GLU 140 HA -0.04 0.12 0.39 -0.75 4.29 4.01 2gxbB1 GLU 140 HB2 -0.01 -0.03 0.13 -0.04 2.09 2.14 2gxbB1 GLU 140 HB3 -0.01 0.05 0.02 -0.04 1.99 2.01 2gxbB1 GLU 140 HG2 -0.03 0.05 0.04 -0.04 2.34 2.37 2gxbB1 GLU 140 HG3 -0.02 -0.02 0.09 -0.04 2.34 2.35 2gxbB1 GLN 141 H -0.01 0.11 -0.08 -0.55 8.47 7.94 2gxbB1 GLN 141 HA 0.01 0.10 0.30 -0.75 4.36 4.02 2gxbB1 GLN 141 HB2 0.00 0.01 0.02 -0.04 2.15 2.14 2gxbB1 GLN 141 HB3 0.01 0.06 0.02 -0.04 2.02 2.07 2gxbB1 GLN 141 HG2 0.00 0.07 0.01 -0.04 2.40 2.44 2gxbB1 GLN 141 HG3 0.00 0.03 -0.00 -0.04 2.39 2.38 2gxbB1 GLN 141 HE21 -0.00 0.02 0.04 -0.04 6.97 6.98 2gxbB1 GLN 141 HE22 -0.00 0.06 -0.00 -0.04 7.69 7.71 2gxbB1 ARG 142 H -0.01 0.09 -0.41 -0.55 8.46 7.59 2gxbB1 ARG 142 HA 0.02 0.07 0.44 -0.75 4.34 4.13 2gxbB1 ARG 142 HB2 -0.01 -0.07 0.04 -0.04 1.90 1.82 2gxbB1 ARG 142 HB3 -0.03 0.15 -0.02 -0.04 1.80 1.86 2gxbB1 ARG 142 HG2 -0.01 0.04 -0.05 -0.04 1.67 1.61 2gxbB1 ARG 142 HG3 0.01 -0.03 0.04 -0.04 1.67 1.64 2gxbB1 ARG 142 HD2 -0.01 -0.02 -0.00 -0.04 3.22 3.15 2gxbB1 ARG 142 HD3 -0.02 -0.03 -0.00 -0.04 3.22 3.14 2gxbB1 ILE 143 H -0.02 0.38 -0.17 -0.55 8.25 7.90 2gxbB1 ILE 143 HA 0.01 0.06 0.49 -0.75 4.18 3.98 2gxbB1 ILE 143 HB -0.05 0.09 0.11 -0.04 1.89 2.00 2gxbB1 ILE 143 HG12 -0.12 -0.05 -0.03 -0.04 1.49 1.25 2gxbB1 ILE 143 HG13 -0.08 0.02 -0.04 -0.04 1.21 1.06 2gxbB1 ILE 143 HG23 -0.06 -0.01 -0.21 -0.04 0.93 0.60 2gxbB1 ILE 143 HD13 -0.14 -0.00 -0.06 -0.04 0.88 0.64 2gxbB1 LEU 144 H 0.01 0.57 -0.08 -0.55 8.37 8.32 2gxbB1 LEU 144 HA 0.04 0.03 0.31 -0.75 4.35 3.97 2gxbB1 LEU 144 HB2 0.02 0.01 0.11 -0.04 1.64 1.74 2gxbB1 LEU 144 HB3 0.02 0.01 -0.03 -0.04 1.64 1.60 2gxbB1 LEU 144 HG 0.01 0.09 0.00 -0.04 1.64 1.70 2gxbB1 LEU 144 HD13 0.01 -0.02 -0.08 -0.04 0.93 0.80 2gxbB1 LEU 144 HD23 0.03 -0.01 -0.09 -0.04 0.89 0.78 2gxbB1 LYS 145 H 0.04 0.50 -0.23 -0.55 8.42 8.18 2gxbB1 LYS 145 HA 0.02 0.02 0.46 -0.75 4.32 4.07 2gxbB1 PHE 146 H 0.18 0.45 -0.20 -0.55 8.34 8.22 2gxbB1 PHE 146 HA -0.00 0.03 0.37 -0.75 4.62 4.27 2gxbB1 PHE 146 HB2 -0.01 0.06 0.10 -0.04 3.15 3.27 2gxbB1 PHE 146 HB3 -0.01 0.05 0.12 -0.04 3.06 3.18 2gxbB1 PHE 146 HD2 -0.00 0.02 -0.19 -0.04 7.28 7.06 2gxbB1 PHE 146 HE2 0.01 -0.01 -0.09 -0.04 7.38 7.25 2gxbB1 PHE 146 HZ 0.01 -0.02 -0.07 -0.04 7.32 7.20 2gxbB1 LEU 147 H 0.18 0.62 -0.10 -0.55 8.37 8.53 2gxbB1 LEU 147 HA 0.09 0.04 0.45 -0.75 4.35 4.18 2gxbB1 LEU 147 HB2 0.09 0.09 0.02 -0.04 1.64 1.80 2gxbB1 LEU 147 HB3 0.09 -0.06 -0.01 -0.04 1.64 1.62 2gxbB1 LEU 147 HG 0.19 0.01 -0.04 -0.04 1.64 1.76 2gxbB1 LEU 147 HD13 0.10 -0.03 -0.23 -0.04 0.93 0.72 2gxbB1 LEU 147 HD23 0.19 0.02 -0.03 -0.04 0.89 1.03 2gxbB1 GLU 148 H 0.02 0.42 -0.32 -0.55 8.60 8.17 2gxbB1 GLU 148 HA -0.00 0.02 0.60 -0.75 4.29 4.15 2gxbB1 GLU 148 HB2 0.00 0.12 0.28 -0.04 2.09 2.45 2gxbB1 GLU 148 HB3 -0.01 -0.07 0.01 -0.04 1.99 1.88 2gxbB1 GLU 148 HG2 0.00 -0.06 0.04 -0.04 2.34 2.28 2gxbB1 GLU 148 HG3 0.01 -0.03 0.06 -0.04 2.34 2.34 2gxbB1 GLU 149 H -0.08 0.64 0.00 -0.55 8.60 8.61 2gxbB1 GLU 149 HA -0.08 -0.01 0.34 -0.75 4.29 3.79 2gxbB1 GLU 149 HB2 -0.23 0.10 0.12 -0.04 2.09 2.03 2gxbB1 GLU 149 HB3 -0.14 -0.06 0.07 -0.04 1.99 1.81 2gxbB1 GLU 149 HG2 -0.05 -0.06 0.03 -0.04 2.34 2.22 2gxbB1 GLU 149 HG3 -0.05 0.09 0.09 -0.04 2.34 2.43 2gxbB1 LEU 150 H -0.17 0.22 -0.62 -0.55 8.37 7.25 2gxbB1 LEU 150 HA -0.18 -0.03 0.40 -0.75 4.35 3.77 2gxbB1 LEU 150 HB2 -0.15 0.04 0.09 -0.04 1.64 1.57 2gxbB1 LEU 150 HB3 -0.04 0.23 -0.02 -0.04 1.64 1.77 2gxbB1 LEU 150 HG -0.02 -0.03 -0.09 -0.04 1.64 1.47 2gxbB1 LEU 150 HD13 -0.04 -0.02 -0.02 -0.04 0.93 0.80 2gxbB1 LEU 150 HD23 0.08 0.02 -0.32 -0.04 0.89 0.62 2gxbB1 GLY 151 H -0.05 0.40 -0.34 -0.55 8.43 7.89 2gxbB1 GLY 151 HA2 -0.03 -0.02 0.27 -0.51 4.01 3.71 2gxbB1 GLY 151 HA3 -0.03 0.15 0.76 -0.51 4.01 4.38 2gxbB1 GLU 152 H -0.01 0.09 0.15 -0.55 8.60 8.28 2gxbB1 GLU 152 HA -0.00 0.04 0.42 -0.75 4.29 3.99 2gxbB1 GLU 152 HB2 -0.01 -0.01 0.17 -0.04 2.09 2.20 2gxbB1 GLU 152 HB3 -0.01 0.01 0.12 -0.04 1.99 2.07 2gxbB1 GLU 152 HG2 -0.00 -0.00 -0.03 -0.04 2.34 2.27 2gxbB1 GLU 152 HG3 -0.00 -0.00 0.08 -0.04 2.34 2.38 2gxbB1 GLY 153 H 0.00 0.15 0.22 -0.55 8.43 8.25 2gxbB1 GLY 153 HA2 0.00 0.00 0.32 -0.51 4.01 3.83 2gxbB1 GLY 153 HA3 0.00 0.02 0.39 -0.51 4.01 3.91 2gxbB1 LYS 154 H 0.00 0.38 -0.40 -0.55 8.42 7.85 2gxbB1 LYS 154 HA 0.01 0.07 0.66 -0.75 4.32 4.31 2gxbB1 LYS 154 HB2 -0.00 0.16 -0.32 -0.04 1.87 1.67 2gxbB1 LYS 154 HB3 0.01 -0.04 -0.20 -0.04 1.79 1.53 2gxbB1 LYS 154 HG2 -0.00 0.04 -0.03 -0.04 1.46 1.42 2gxbB1 LYS 154 HG3 0.01 -0.07 -0.00 -0.04 1.46 1.36 2gxbB1 LYS 154 HD2 -0.00 -0.07 -0.10 -0.04 1.69 1.48 2gxbB1 LYS 154 HD3 -0.00 0.12 -0.32 -0.04 1.68 1.43 2gxbB1 LYS 154 HE2 -0.01 -0.10 0.01 -0.04 2.99 2.84 2gxbB1 LYS 154 HE3 -0.02 0.28 0.13 -0.04 2.99 3.34 2gxbB1 ALA 155 H 0.03 0.21 0.20 -0.55 8.40 8.30 2gxbB1 ALA 155 HA 0.08 0.32 0.89 -0.75 4.34 4.88 2gxbB1 ALA 155 HB3 0.03 -0.04 -0.18 -0.04 1.41 1.19 2gxbB1 THR 156 H 0.16 0.44 0.32 -0.55 8.28 8.65 2gxbB1 THR 156 HA 0.10 0.14 0.46 -0.75 4.39 4.34 2gxbB1 THR 156 HB 0.13 0.14 -0.08 -0.04 4.32 4.47 2gxbB1 THR 156 HG23 0.19 0.05 -0.12 -0.04 1.22 1.30 2gxbB1 THR 157 H 0.13 0.08 0.19 -0.55 8.28 8.13 2gxbB1 THR 157 HA 0.28 0.45 0.69 -0.75 4.39 5.06 2gxbB1 THR 157 HB 0.16 -0.12 0.16 -0.04 4.32 4.48 2gxbB1 THR 157 HG23 0.08 0.10 -0.08 -0.04 1.22 1.28 2gxbB1 ALA 158 H 0.25 0.30 0.18 -0.55 8.40 8.58 2gxbB1 ALA 158 HA -0.06 0.14 0.53 -0.75 4.34 4.20 2gxbB1 ALA 158 HB3 0.05 0.03 0.08 -0.04 1.41 1.52 2gxbB1 HIS 159 H 0.19 0.14 -0.02 -0.55 8.41 8.17 2gxbB1 HIS 159 HA 0.01 0.06 0.43 -0.75 4.63 4.37 2gxbB1 HIS 159 HB2 0.04 0.02 0.12 -0.04 3.26 3.40 2gxbB1 HIS 159 HB3 0.04 -0.01 0.05 -0.04 3.20 3.24 2gxbB1 HIS 159 HD2 0.02 0.02 -0.28 -0.04 6.97 6.68 2gxbB1 HIS 159 HE1 0.01 0.02 0.01 -0.04 7.75 7.75 2gxbB1 ASP 160 H 0.15 0.03 -0.39 -0.55 8.40 7.64 2gxbB1 ASP 160 HA 0.09 0.10 0.50 -0.75 4.63 4.56 2gxbB1 ASP 160 HB2 0.12 -0.03 0.11 -0.04 2.71 2.87 2gxbB1 ASP 160 HB3 0.10 0.08 0.14 -0.04 2.70 2.97 2gxbB1 LEU 161 H -0.02 0.47 -0.09 -0.55 8.37 8.19 2gxbB1 LEU 161 HA -0.34 0.06 0.39 -0.75 4.35 3.70 2gxbB1 LEU 161 HB2 -0.12 0.03 0.16 -0.04 1.64 1.67 2gxbB1 LEU 161 HB3 -0.20 -0.01 -0.08 -0.04 1.64 1.31 2gxbB1 LEU 161 HG -0.03 0.01 -0.04 -0.04 1.64 1.53 2gxbB1 LEU 161 HD13 -0.11 -0.00 -0.12 -0.04 0.93 0.66 2gxbB1 LEU 161 HD23 -0.28 0.00 -0.05 -0.04 0.89 0.53 2gxbB1 SER 162 H -0.11 0.59 -0.23 -0.55 8.46 8.17 2gxbB1 SER 162 HA -0.12 0.09 0.38 -0.75 4.49 4.09 2gxbB1 SER 162 HB2 -0.11 -0.02 0.10 -0.04 3.95 3.88 2gxbB1 SER 162 HB3 -0.20 0.14 0.18 -0.04 3.93 4.01 2gxbB1 GLY 163 H -0.15 0.41 -0.13 -0.55 8.43 8.02 2gxbB1 GLY 163 HA2 -0.09 -0.00 0.45 -0.51 4.01 3.86 2gxbB1 GLY 163 HA3 -0.08 0.04 0.33 -0.51 4.01 3.79 2gxbB1 LYS 164 H -0.14 0.47 -0.13 -0.55 8.42 8.06 2gxbB1 LYS 164 HA -0.05 0.03 0.22 -0.75 4.32 3.77 2gxbB1 LYS 164 HB2 -0.19 0.13 0.11 -0.04 1.87 1.88 2gxbB1 LYS 164 HB3 -0.60 0.00 -0.06 -0.04 1.79 1.10 2gxbB1 LYS 164 HG2 0.43 -0.00 -0.02 -0.04 1.46 1.82 2gxbB1 LYS 164 HG3 0.11 0.00 0.07 -0.04 1.46 1.60 2gxbB1 LYS 164 HD2 0.05 -0.03 -0.04 -0.04 1.69 1.63 2gxbB1 LYS 164 HD3 0.12 -0.01 -0.01 -0.04 1.68 1.73 2gxbB1 LYS 164 HE2 0.19 0.01 -0.02 -0.04 2.99 3.14 2gxbB1 LYS 164 HE3 0.13 0.01 -0.01 -0.04 2.99 3.08 2gxbB1 LEU 165 H -0.20 0.52 -0.20 -0.55 8.37 7.94 2gxbB1 LEU 165 HA -0.11 0.16 0.84 -0.75 4.35 4.48 2gxbB1 LEU 165 HB2 -0.18 0.06 -0.01 -0.04 1.64 1.48 2gxbB1 LEU 165 HB3 -0.12 -0.06 0.07 -0.04 1.64 1.49 2gxbB1 LEU 165 HG -0.51 -0.01 -0.09 -0.04 1.64 0.98 2gxbB1 LEU 165 HD13 -0.19 -0.03 -0.12 -0.04 0.93 0.55 2gxbB1 LEU 165 HD23 -0.15 0.02 -0.09 -0.04 0.89 0.63 2gxbB1 GLY 166 H -0.09 0.30 -0.33 -0.55 8.43 7.76 2gxbB1 GLY 166 HA2 -0.06 0.01 0.32 -0.51 4.01 3.77 2gxbB1 GLY 166 HA3 -0.05 -0.02 0.36 -0.51 4.01 3.78 2gxbB1 THR 167 H -0.09 0.50 -0.00 -0.55 8.28 8.14 2gxbB1 THR 167 HA -0.05 0.20 0.88 -0.75 4.39 4.66 2gxbB1 THR 167 HB -0.09 -0.09 -0.10 -0.04 4.32 4.00 2gxbB1 THR 167 HG23 -0.06 0.01 -0.08 -0.04 1.22 1.05 2gxbB1 PRO 168 HA -0.05 0.05 0.50 -0.51 4.44 4.43 2gxbB1 PRO 168 HB2 -0.03 -0.15 0.08 -0.04 2.28 2.14 2gxbB1 PRO 168 HB3 -0.03 0.04 0.12 -0.04 2.02 2.11 2gxbB1 PRO 168 HG2 -0.03 0.06 0.09 -0.04 2.03 2.12 2gxbB1 PRO 168 HG3 -0.03 0.09 0.08 -0.04 2.03 2.13 2gxbB1 PRO 168 HD2 -0.04 0.11 0.21 -0.04 3.68 3.91 2gxbB1 PRO 168 HD3 -0.04 0.27 0.15 -0.04 3.65 3.99 2gxbB1 LYS 169 H -0.05 0.19 0.20 -0.55 8.42 8.20 2gxbB1 LYS 169 HA -0.06 0.12 0.39 -0.75 4.32 4.02 2gxbB1 LYS 169 HB2 -0.05 0.08 0.13 -0.04 1.87 1.99 2gxbB1 LYS 169 HB3 -0.01 -0.00 0.06 -0.04 1.79 1.80 2gxbB1 LYS 169 HG2 0.04 0.02 -0.14 -0.04 1.46 1.33 2gxbB1 LYS 169 HG3 0.00 -0.02 -0.14 -0.04 1.46 1.26 2gxbB1 LYS 169 HD2 0.12 -0.11 -0.05 -0.04 1.69 1.62 2gxbB1 LYS 169 HD3 0.04 0.04 -0.01 -0.04 1.68 1.71 2gxbB1 LYS 169 HE2 0.14 0.04 0.01 -0.04 2.99 3.14 2gxbB1 LYS 169 HE3 0.05 0.01 -0.00 -0.04 2.99 3.01 2gxbB1 LYS 170 H -0.02 0.10 -0.14 -0.55 8.42 7.81 2gxbB1 LYS 170 HA -0.01 0.08 0.44 -0.75 4.32 4.07 2gxbB1 LYS 170 HB2 -0.01 0.01 0.08 -0.04 1.87 1.91 2gxbB1 LYS 170 HB3 -0.02 -0.03 0.00 -0.04 1.79 1.70 2gxbB1 LYS 170 HG2 -0.02 0.02 -0.17 -0.04 1.46 1.25 2gxbB1 LYS 170 HG3 -0.01 0.02 0.01 -0.04 1.46 1.44 2gxbB1 LYS 170 HD2 -0.01 -0.02 -0.01 -0.04 1.69 1.60 2gxbB1 LYS 170 HD3 -0.02 0.03 -0.06 -0.04 1.68 1.59 2gxbB1 LYS 170 HE2 -0.01 -0.00 -0.01 -0.04 2.99 2.93 2gxbB1 LYS 170 HE3 -0.01 0.03 -0.02 -0.04 2.99 2.95 2gxbB1 GLU 171 H -0.04 0.20 -0.32 -0.55 8.60 7.90 2gxbB1 GLU 171 HA -0.03 0.05 0.42 -0.75 4.29 3.97 2gxbB1 GLU 171 HB2 -0.03 -0.04 0.05 -0.04 2.09 2.02 2gxbB1 GLU 171 HB3 -0.05 0.15 0.05 -0.04 1.99 2.11 2gxbB1 GLU 171 HG2 -0.05 0.03 -0.24 -0.04 2.34 2.04 2gxbB1 GLU 171 HG3 -0.04 -0.04 -0.00 -0.04 2.34 2.23 2gxbB1 ILE 172 H -0.07 0.49 -0.10 -0.55 8.25 8.02 2gxbB1 ILE 172 HA -0.12 0.07 0.38 -0.75 4.18 3.75 2gxbB1 ILE 172 HB -0.08 0.01 0.16 -0.04 1.89 1.94 2gxbB1 ILE 172 HG12 -0.09 0.13 -0.20 -0.04 1.49 1.29 2gxbB1 ILE 172 HG13 -0.11 -0.02 -0.17 -0.04 1.21 0.87 2gxbB1 ILE 172 HG23 -0.17 0.00 -0.11 -0.04 0.93 0.61 2gxbB1 ILE 172 HD13 -0.13 0.01 -0.16 -0.04 0.88 0.56 2gxbB1 ASN 173 H -0.05 0.76 -0.15 -0.55 8.53 8.55 2gxbB1 ASN 173 HA -0.13 -0.02 0.33 -0.75 4.76 4.18 2gxbB1 ASN 173 HB2 0.03 0.15 0.13 -0.04 2.88 3.16 2gxbB1 ASN 173 HB3 0.13 0.00 -0.03 -0.04 2.79 2.85 2gxbB1 ASN 173 HD21 0.16 -0.07 -0.01 -0.04 7.03 7.07 2gxbB1 ASN 173 HD22 0.09 0.01 -0.07 -0.04 7.74 7.73 2gxbB1 ARG 174 H -0.02 0.46 -0.15 -0.55 8.46 8.20 2gxbB1 ARG 174 HA 0.02 0.00 0.43 -0.75 4.34 4.05 2gxbB1 ARG 174 HB2 -0.02 0.04 0.14 -0.04 1.90 2.02 2gxbB1 ARG 174 HB3 -0.03 0.12 0.14 -0.04 1.80 1.99 2gxbB1 ARG 174 HG2 -0.01 -0.01 -0.18 -0.04 1.67 1.43 2gxbB1 ARG 174 HG3 -0.01 -0.03 0.05 -0.04 1.67 1.64 2gxbB1 ARG 174 HD2 -0.01 -0.01 -0.02 -0.04 3.22 3.13 2gxbB1 ARG 174 HD3 -0.02 -0.01 -0.00 -0.04 3.22 3.15 2gxbB1 VAL 175 H -0.07 0.51 -0.26 -0.55 8.24 7.87 2gxbB1 VAL 175 HA -0.05 0.00 0.43 -0.75 4.13 3.76 2gxbB1 VAL 175 HB -0.12 0.16 0.10 -0.04 2.12 2.23 2gxbB1 VAL 175 HG13 -0.08 -0.01 -0.23 -0.04 0.97 0.61 2gxbB1 VAL 175 HG23 -0.05 0.05 -0.03 -0.04 0.95 0.88 2gxbB1 LEU 176 H -0.28 0.57 -0.03 -0.55 8.37 8.08 2gxbB1 LEU 176 HA -0.44 0.00 0.38 -0.75 4.35 3.54 2gxbB1 LEU 176 HB2 -0.99 0.06 0.13 -0.04 1.64 0.79 2gxbB1 LEU 176 HB3 -2.74 -0.02 -0.08 -0.04 1.64 -1.24 2gxbB1 LEU 176 HG -0.53 0.17 -0.01 -0.04 1.64 1.22 2gxbB1 LEU 176 HD13 -1.19 -0.02 -0.13 -0.04 0.93 -0.45 2gxbB1 LEU 176 HD23 -0.58 -0.01 -0.09 -0.04 0.89 0.16 2gxbB1 TYR 177 H -0.00 0.63 -0.10 -0.55 8.29 8.26 2gxbB1 TYR 177 HA 0.25 0.02 0.35 -0.75 4.56 4.43 2gxbB1 TYR 177 HB2 0.02 0.13 0.12 -0.04 3.06 3.29 2gxbB1 TYR 177 HB3 0.09 -0.03 0.01 -0.04 2.98 3.02 2gxbB1 TYR 177 HD2 0.10 0.18 0.05 -0.04 7.15 7.44 2gxbB1 TYR 177 HE2 0.21 -0.03 -0.00 -0.04 6.85 6.99 2gxbB1 SER 178 H 0.05 0.39 -0.30 -0.55 8.46 8.05 2gxbB1 SER 178 HA 0.07 0.04 0.54 -0.75 4.49 4.39 2gxbB1 SER 178 HB2 0.02 -0.05 0.00 -0.04 3.95 3.88 2gxbB1 SER 178 HB3 0.03 -0.01 0.10 -0.04 3.93 4.01 2gxbB1 LEU 179 H -0.02 0.63 -0.03 -0.55 8.37 8.41 2gxbB1 LEU 179 HA 0.02 0.01 0.49 -0.75 4.35 4.11 2gxbB1 LEU 179 HB2 -0.05 0.17 0.15 -0.04 1.64 1.87 2gxbB1 LEU 179 HB3 0.02 -0.10 -0.06 -0.04 1.64 1.46 2gxbB1 LEU 179 HG -0.03 0.07 0.07 -0.04 1.64 1.70 2gxbB1 LEU 179 HD13 -0.06 -0.01 -0.07 -0.04 0.93 0.74 2gxbB1 LEU 179 HD23 0.00 -0.03 -0.00 -0.04 0.89 0.82 2gxbB1 ALA 180 H 0.10 0.52 -0.24 -0.55 8.40 8.24 2gxbB1 ALA 180 HA 0.12 0.12 0.52 -0.75 4.34 4.34 2gxbB1 ALA 180 HB3 0.25 0.02 0.04 -0.04 1.41 1.68 2gxbB1 LYS 181 H 0.11 0.48 -0.02 -0.55 8.42 8.43 2gxbB1 LYS 181 HA 0.07 0.01 0.55 -0.75 4.32 4.19 2gxbB1 LYS 181 HB2 0.07 0.11 0.26 -0.04 1.87 2.28 2gxbB1 LYS 181 HB3 0.05 -0.03 -0.01 -0.04 1.79 1.77 2gxbB1 LYS 181 HG2 0.06 -0.03 0.09 -0.04 1.46 1.55 2gxbB1 LYS 181 HG3 0.10 0.02 0.10 -0.04 1.46 1.63 2gxbB1 LYS 181 HD2 0.06 -0.01 0.03 -0.04 1.69 1.74 2gxbB1 LYS 181 HD3 0.04 -0.02 0.02 -0.04 1.68 1.69 2gxbB1 LYS 181 HE2 0.05 -0.01 0.02 -0.04 2.99 3.01 2gxbB1 LYS 181 HE3 0.07 -0.01 0.01 -0.04 2.99 3.01 2gxbB1 LYS 182 H 0.05 0.38 -0.32 -0.55 8.42 7.96 2gxbB1 LYS 182 HA 0.03 0.05 0.48 -0.75 4.32 4.12 2gxbB1 LYS 182 HB2 0.03 0.04 0.19 -0.04 1.87 2.08 2gxbB1 LYS 182 HB3 0.02 -0.06 0.12 -0.04 1.79 1.83 2gxbB1 LYS 182 HG2 0.02 -0.02 0.03 -0.04 1.46 1.45 2gxbB1 LYS 182 HG3 0.03 0.07 0.01 -0.04 1.46 1.52 2gxbB1 LYS 182 HD2 0.01 -0.04 -0.04 -0.04 1.69 1.59 2gxbB1 LYS 182 HD3 0.01 -0.03 0.01 -0.04 1.68 1.63 2gxbB1 LYS 182 HE2 0.01 -0.00 -0.01 -0.04 2.99 2.95 2gxbB1 LYS 182 HE3 0.01 0.03 -0.05 -0.04 2.99 2.94 2gxbB1 GLY 183 H 0.05 0.42 -0.48 -0.55 8.43 7.87 2gxbB1 GLY 183 HA2 0.03 0.08 0.32 -0.51 4.01 3.93 2gxbB1 GLY 183 HA3 0.03 0.04 0.50 -0.51 4.01 4.07 2gxbB1 LYS 184 H 0.04 0.41 -0.08 -0.55 8.42 8.24 2gxbB1 LYS 184 HA 0.03 0.14 0.60 -0.75 4.32 4.33 2gxbB1 LYS 184 HB2 0.03 -0.02 0.04 -0.04 1.87 1.88 2gxbB1 LYS 184 HB3 0.03 -0.06 0.02 -0.04 1.79 1.74 2gxbB1 LYS 184 HG2 0.02 0.02 -0.09 -0.04 1.46 1.38 2gxbB1 LYS 184 HG3 0.02 0.11 -0.20 -0.04 1.46 1.36 2gxbB1 LYS 184 HD2 0.01 -0.05 -0.01 -0.04 1.69 1.61 2gxbB1 LYS 184 HD3 0.01 -0.05 -0.03 -0.04 1.68 1.57 2gxbB1 LYS 184 HE2 0.01 0.01 -0.02 -0.04 2.99 2.95 2gxbB1 LYS 184 HE3 0.01 0.07 -0.01 -0.04 2.99 3.03 2gxbB1 LEU 185 H 0.07 0.19 -0.16 -0.55 8.37 7.92 2gxbB1 LEU 185 HA 0.09 0.18 0.99 -0.75 4.35 4.86 2gxbB1 LEU 185 HB2 0.20 -0.08 -0.17 -0.04 1.64 1.55 2gxbB1 LEU 185 HB3 0.28 0.09 -0.08 -0.04 1.64 1.88 2gxbB1 LEU 185 HG 0.05 -0.10 -0.32 -0.04 1.64 1.24 2gxbB1 LEU 185 HD13 0.02 -0.00 -0.13 -0.04 0.93 0.78 2gxbB1 LEU 185 HD23 0.09 0.02 -0.26 -0.04 0.89 0.70 2gxbB1 GLN 186 H 0.08 0.71 0.15 -0.55 8.47 8.87 2gxbB1 GLN 186 HA 0.00 0.15 0.87 -0.75 4.36 4.63 2gxbB1 GLN 186 HB2 0.00 -0.00 -0.04 -0.04 2.15 2.06 2gxbB1 GLN 186 HB3 -0.00 0.01 -0.03 -0.04 2.02 1.96 2gxbB1 GLN 186 HG2 -0.07 -0.05 -0.36 -0.04 2.40 1.87 2gxbB1 GLN 186 HG3 -0.08 0.07 -0.18 -0.04 2.39 2.16 2gxbB1 GLN 186 HE21 -0.03 -0.01 -0.04 -0.04 6.97 6.85 2gxbB1 GLN 186 HE22 -0.04 -0.02 -0.11 -0.04 7.69 7.48 2gxbB1 LYS 187 H -0.15 0.19 0.07 -0.55 8.42 7.97 2gxbB1 LYS 187 HA -0.91 0.25 0.92 -0.75 4.32 3.82 2gxbB1 LYS 187 HB2 -0.77 -0.05 0.02 -0.04 1.87 1.03 2gxbB1 LYS 187 HB3 -0.38 -0.03 0.13 -0.04 1.79 1.46 2gxbB1 LYS 187 HG2 -0.83 0.25 -0.14 -0.04 1.46 0.71 2gxbB1 LYS 187 HG3 -2.29 -0.06 -0.05 -0.04 1.46 -0.98 2gxbB1 LYS 187 HD2 -0.34 -0.04 -0.03 -0.04 1.69 1.23 2gxbB1 LYS 187 HD3 -0.25 -0.02 -0.06 -0.04 1.68 1.30 2gxbB1 LYS 187 HE2 -0.30 0.10 -0.01 -0.04 2.99 2.73 2gxbB1 LYS 187 HE3 -0.00 -0.06 -0.02 -0.04 2.99 2.87 2gxbB1 GLU 188 H -0.41 0.74 0.22 -0.55 8.60 8.60 2gxbB1 GLU 188 HA -0.16 0.03 0.63 -0.75 4.29 4.04 2gxbB1 GLU 188 HB2 -0.18 -0.09 0.11 -0.04 2.09 1.88 2gxbB1 GLU 188 HB3 -0.12 0.10 0.05 -0.04 1.99 1.98 2gxbB1 GLU 188 HG2 -0.08 -0.02 -0.04 -0.04 2.34 2.16 2gxbB1 GLU 188 HG3 -0.11 0.02 -0.15 -0.04 2.34 2.05 2gxbB1 ALA 189 H -0.10 0.07 0.15 -0.55 8.40 7.97 2gxbB1 ALA 189 HA -0.10 0.09 0.57 -0.75 4.34 4.14 2gxbB1 ALA 189 HB3 -0.06 -0.01 0.10 -0.04 1.41 1.40 2gxbB1 GLY 190 H -0.05 0.08 0.13 -0.55 8.43 8.04 2gxbB1 GLY 190 HA2 -0.03 -0.01 0.27 -0.51 4.01 3.73 2gxbB1 GLY 190 HA3 -0.04 0.21 0.64 -0.51 4.01 4.31 2gxbB1 THR 191 H -0.02 0.26 0.04 -0.55 8.28 8.02 2gxbB1 THR 191 HA 0.01 0.05 0.66 -0.75 4.39 4.35 2gxbB1 THR 191 HB -0.00 -0.03 0.03 -0.04 4.32 4.28 2gxbB1 THR 191 HG23 0.01 0.00 -0.11 -0.04 1.22 1.08 2gxbB1 PRO 192 HA 0.04 0.08 0.43 -0.51 4.44 4.48 2gxbB1 PRO 192 HB2 0.09 0.03 -0.00 -0.04 2.28 2.36 2gxbB1 PRO 192 HB3 0.06 -0.03 0.13 -0.04 2.02 2.14 2gxbB1 PRO 192 HG2 0.03 0.04 0.05 -0.04 2.03 2.11 2gxbB1 PRO 192 HG3 0.01 -0.02 0.09 -0.04 2.03 2.07 2gxbB1 PRO 192 HD2 0.00 0.17 0.56 -0.04 3.68 4.37 2gxbB1 PRO 192 HD3 0.00 0.05 0.03 -0.04 3.65 3.69 2gxbB1 PRO 193 HA -0.16 0.22 0.28 -0.51 4.44 4.28 2gxbB1 PRO 193 HB2 -0.10 -0.11 -0.00 -0.04 2.28 2.02 2gxbB1 PRO 193 HB3 -0.40 0.16 0.07 -0.04 2.02 1.81 2gxbB1 PRO 193 HG2 0.19 -0.05 0.09 -0.04 2.03 2.22 2gxbB1 PRO 193 HG3 0.01 0.15 0.13 -0.04 2.03 2.28 2gxbB1 PRO 193 HD2 0.15 -0.04 0.22 -0.04 3.68 3.97 2gxbB1 PRO 193 HD3 0.07 0.07 0.27 -0.04 3.65 4.01 2gxbB1 LEU 194 H -0.26 0.25 0.10 -0.55 8.37 7.90 2gxbB1 LEU 194 HA 0.02 0.22 0.77 -0.75 4.35 4.60 2gxbB1 LEU 194 HB2 -0.11 -0.03 0.03 -0.04 1.64 1.49 2gxbB1 LEU 194 HB3 -0.03 -0.01 -0.09 -0.04 1.64 1.47 2gxbB1 LEU 194 HG -0.03 0.11 -0.22 -0.04 1.64 1.46 2gxbB1 LEU 194 HD13 -0.02 0.00 -0.09 -0.04 0.93 0.78 2gxbB1 LEU 194 HD23 0.05 0.00 -0.28 -0.04 0.89 0.61 2gxbB1 TRP 195 H 0.22 0.45 0.31 -0.55 7.97 8.40 2gxbB1 TRP 195 HA -0.04 0.37 1.11 -0.75 4.62 5.32 2gxbB1 TRP 195 HB2 -0.01 -0.02 0.04 -0.04 3.23 3.20 2gxbB1 TRP 195 HB3 -0.04 0.01 -0.05 -0.04 3.23 3.11 2gxbB1 TRP 195 HD1 -0.02 0.13 -0.05 -0.04 7.22 7.23 2gxbB1 TRP 195 HE1 -0.05 -0.08 -0.10 -0.04 10.20 9.93 2gxbB1 TRP 195 HE3 -0.11 0.05 -0.24 -0.04 7.59 7.24 2gxbB1 TRP 195 HZ2 -0.66 -0.03 -0.07 -0.04 7.44 6.64 2gxbB1 TRP 195 HZ3 -0.26 0.03 -0.22 -0.04 7.13 6.64 2gxbB1 TRP 195 HH2 -1.65 -0.01 -0.14 -0.04 7.19 5.35 2gxbB1 LYS 196 H 0.13 0.53 0.31 -0.55 8.42 8.83 2gxbB1 LYS 196 HA 0.11 0.17 0.72 -0.75 4.32 4.56 2gxbB1 LYS 196 HB2 0.04 0.08 0.07 -0.04 1.87 2.02 2gxbB1 LYS 196 HB3 0.05 -0.00 -0.23 -0.04 1.79 1.56 2gxbB1 LYS 196 HG2 0.01 -0.05 -0.12 -0.04 1.46 1.25 2gxbB1 LYS 196 HG3 0.02 0.10 -0.28 -0.04 1.46 1.26 2gxbB1 LYS 196 HD2 0.01 0.03 -0.20 -0.04 1.69 1.48 2gxbB1 LYS 196 HD3 -0.00 -0.03 -0.25 -0.04 1.68 1.36 2gxbB1 LYS 196 HE2 -0.01 -0.00 -0.09 -0.04 2.99 2.84 2gxbB1 LYS 196 HE3 -0.03 -0.06 -0.14 -0.04 2.99 2.72 2gxbB1 ILE 197 H 0.05 0.24 0.12 -0.55 8.25 8.11 2gxbB1 ILE 197 HA 0.05 0.09 0.57 -0.75 4.18 4.13 2gxbB1 ILE 197 HB 0.02 -0.05 0.10 -0.04 1.89 1.93 2gxbB1 ILE 197 HG12 0.04 0.01 -0.09 -0.04 1.49 1.41 2gxbB1 ILE 197 HG13 0.02 0.00 -0.02 -0.04 1.21 1.17 2gxbB1 ILE 197 HG23 0.02 0.08 -0.03 -0.04 0.93 0.96 2gxbB1 ILE 197 HD13 0.04 0.02 -0.00 -0.04 0.88 0.90 2gxbB1 ALA 198 H 0.04 0.55 0.21 -0.55 8.40 8.65 2gxbB1 ALA 198 HA 0.02 -0.05 0.29 -0.75 4.34 3.84 2gxbB1 ALA 198 HB3 0.03 -0.00 -0.25 -0.04 1.41 1.15 2gxbB1 VAL 199 H 0.01 0.08 0.13 -0.55 8.24 7.91 2gxbB1 VAL 199 HA 0.01 0.09 0.74 -0.75 4.13 4.21 2gxbB1 VAL 199 HB 0.00 -0.04 0.12 -0.04 2.12 2.16 2gxbB1 VAL 199 HG13 0.00 0.00 -0.09 -0.04 0.97 0.84 2gxbB1 VAL 199 HG23 0.00 0.01 0.03 -0.04 0.95 0.95 2gxbB1 SER 200 H 0.01 0.15 0.14 -0.55 8.46 8.21 2gxbB1 SER 200 HA 0.01 0.15 0.67 -0.75 4.49 4.56 2gxbB1 SER 200 HB2 0.01 0.05 -0.01 -0.04 3.95 3.95 2gxbB1 SER 200 HB3 0.01 0.06 -0.09 -0.04 3.93 3.87 2gxbB1 THR 201 H 0.01 0.11 0.05 -0.55 8.28 7.90 2gxbB1 THR 201 HA 0.00 0.23 0.70 -0.75 4.39 4.57 2gxbB1 THR 201 HB 0.00 0.02 0.10 -0.04 4.32 4.40 2gxbB1 THR 201 HG23 0.00 0.00 0.04 -0.04 1.22 1.23