============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. HIS 7 0.900 -11.921 7.202 0.308 -99.200 -91.000 PHE 10 1.000 -8.094 1.404 -0.840 -99.200 -91.000 HIS 12 0.900 -17.938 -2.287 2.119 -99.200 -91.000 HIS 14 0.900 -9.778 1.686 8.584 -99.200 -91.000 TYR 22 0.840 -6.962 -0.205 4.905 -99.200 -91.000 PHE 25 1.000 2.241 3.250 -1.511 -99.200 -91.000 PHE 36 1.000 8.840 9.363 -10.876 -99.200 -91.000 PHE 42 1.000 0.301 10.620 3.743 -99.200 -91.000 TRP 62 1.040 10.149 0.230 -9.783 -99.200 -91.000 TRP6 62 1.020 7.794 0.265 -9.697 -99.200 -91.000 HIS 69 0.900 13.031 -5.320 -1.833 -99.200 -91.000 PHE 73 1.000 11.628 -9.634 -7.500 -99.200 -91.000 TYR 83 0.840 7.458 3.881 9.120 -99.200 -91.000 PHE 88 1.000 13.914 2.731 7.349 -99.200 -91.000 TYR 98 0.840 1.425 4.629 13.121 -99.200 -91.000 HIS 111 0.900 -9.007 -9.608 -13.465 -99.200 -91.000 PHE 132 1.000 -0.491 -8.715 8.397 -99.200 -91.000 PHE 140 1.000 -4.806 -6.771 3.485 -99.200 -91.000 TYR 143 0.840 -12.741 -6.617 0.059 -99.200 -91.000 PHE 146 1.000 -15.470 -6.321 -9.521 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k31A9 ASP 154 H 0.02 -0.34 0.13 -0.55 8.40 7.67 2k31A9 ASP 154 HA 0.01 0.07 0.22 -0.75 4.63 4.18 2k31A9 ASP 154 HB2 0.01 -0.20 0.11 -0.04 2.71 2.59 2k31A9 ASP 154 HB3 0.01 0.07 -0.03 -0.04 2.70 2.71 2k31A9 VAL 155 H 0.02 -0.35 0.16 -0.55 8.24 7.53 2k31A9 VAL 155 HA 0.02 0.27 0.68 -0.75 4.13 4.34 2k31A9 VAL 155 HB 0.02 0.08 -0.01 -0.04 2.12 2.17 2k31A9 VAL 155 HG13 0.01 0.05 -0.06 -0.04 0.97 0.93 2k31A9 VAL 155 HG23 0.01 -0.05 -0.01 -0.04 0.95 0.86 2k31A9 THR 156 H 0.02 -0.01 0.24 -0.55 8.28 7.98 2k31A9 THR 156 HA 0.04 0.34 0.90 -0.75 4.39 4.91 2k31A9 THR 156 HB 0.02 0.11 -0.03 -0.04 4.32 4.38 2k31A9 THR 156 HG23 0.02 0.00 -0.05 -0.04 1.22 1.15 2k31A9 ALA 157 H 0.03 -0.20 0.17 -0.55 8.40 7.85 2k31A9 ALA 157 HA 0.05 0.20 0.55 -0.75 4.34 4.39 2k31A9 ALA 157 HB3 0.01 0.02 0.12 -0.04 1.41 1.51 2k31A9 LEU 158 H 0.06 0.06 -0.25 -0.55 8.37 7.68 2k31A9 LEU 158 HA 0.08 0.10 0.36 -0.75 4.35 4.14 2k31A9 LEU 158 HB2 0.06 -0.04 -0.03 -0.04 1.64 1.59 2k31A9 LEU 158 HB3 0.08 0.14 -0.13 -0.04 1.64 1.68 2k31A9 LEU 158 HG 0.07 0.09 -0.04 -0.04 1.64 1.71 2k31A9 LEU 158 HD13 0.08 0.00 -0.01 -0.04 0.93 0.97 2k31A9 LEU 158 HD23 0.05 -0.00 -0.02 -0.04 0.89 0.87 2k31A9 CYS 159 H 0.10 0.15 -0.50 -0.55 8.50 7.71 2k31A9 CYS 159 HA 0.17 0.13 0.43 -0.75 4.58 4.55 2k31A9 CYS 159 HB2 0.11 0.09 0.04 -0.04 2.97 3.17 2k31A9 CYS 159 HB3 0.09 0.12 0.02 -0.04 2.97 3.17 2k31A9 HIS 160 H 0.18 0.25 -0.43 -0.55 8.41 7.86 2k31A9 HIS 160 HA 0.03 0.09 0.47 -0.75 4.63 4.47 2k31A9 HIS 160 HB2 -0.01 -0.05 0.12 -0.04 3.26 3.28 2k31A9 HIS 160 HB3 0.02 0.09 0.04 -0.04 3.20 3.31 2k31A9 HIS 160 HD2 0.02 -0.05 -0.04 -0.04 6.97 6.86 2k31A9 HIS 160 HE1 -0.06 0.05 -0.09 -0.04 7.75 7.62 2k31A9 LYS 161 H 0.18 0.24 -0.31 -0.55 8.42 7.97 2k31A9 LYS 161 HA 0.16 0.06 0.41 -0.75 4.32 4.19 2k31A9 LYS 161 HB2 0.12 0.29 0.19 -0.04 1.87 2.42 2k31A9 LYS 161 HB3 0.13 0.01 -0.02 -0.04 1.79 1.87 2k31A9 LYS 161 HG2 0.08 0.00 0.01 -0.04 1.46 1.51 2k31A9 LYS 161 HG3 0.10 0.00 0.03 -0.04 1.46 1.55 2k31A9 LYS 161 HD2 0.10 -0.03 -0.07 -0.04 1.69 1.65 2k31A9 LYS 161 HD3 0.10 0.10 -0.00 -0.04 1.68 1.83 2k31A9 LYS 161 HE2 0.05 -0.00 -0.09 -0.04 2.99 2.90 2k31A9 LYS 161 HE3 0.04 0.03 -0.04 -0.04 2.99 2.97 2k31A9 ILE 162 H 0.16 0.27 -0.30 -0.55 8.25 7.83 2k31A9 ILE 162 HA 0.13 0.09 0.51 -0.75 4.18 4.16 2k31A9 ILE 162 HB 0.13 -0.01 0.06 -0.04 1.89 2.03 2k31A9 ILE 162 HG12 0.14 -0.00 0.05 -0.04 1.49 1.64 2k31A9 ILE 162 HG13 0.17 0.09 0.03 -0.04 1.21 1.47 2k31A9 ILE 162 HG23 0.10 0.05 0.03 -0.04 0.93 1.07 2k31A9 ILE 162 HD13 -0.21 0.00 -0.22 -0.04 0.88 0.42 2k31A9 PHE 163 H 0.22 0.26 -0.33 -0.55 8.34 7.94 2k31A9 PHE 163 HA -0.34 0.04 0.34 -0.75 4.62 3.91 2k31A9 PHE 163 HB2 -0.25 0.08 0.13 -0.04 3.15 3.07 2k31A9 PHE 163 HB3 -0.33 -0.02 -0.10 -0.04 3.06 2.57 2k31A9 PHE 163 HD2 -0.26 0.25 0.02 -0.04 7.28 7.25 2k31A9 PHE 163 HE2 -0.03 -0.00 -0.08 -0.04 7.38 7.22 2k31A9 PHE 163 HZ -0.02 0.02 -0.08 -0.04 7.32 7.20 2k31A9 LEU 164 H 0.08 0.27 -0.53 -0.55 8.37 7.64 2k31A9 LEU 164 HA 0.02 0.09 0.48 -0.75 4.35 4.19 2k31A9 LEU 164 HB2 0.07 0.11 0.08 -0.04 1.64 1.86 2k31A9 LEU 164 HB3 -0.03 0.11 0.01 -0.04 1.64 1.70 2k31A9 LEU 164 HG -0.04 -0.06 0.08 -0.04 1.64 1.58 2k31A9 LEU 164 HD13 0.02 0.00 0.04 -0.04 0.93 0.96 2k31A9 LEU 164 HD23 -0.13 0.01 -0.11 -0.04 0.89 0.62 2k31A9 HIS 165 H 0.10 0.27 -0.26 -0.55 8.41 7.98 2k31A9 HIS 165 HA -0.03 0.10 0.41 -0.75 4.63 4.36 2k31A9 HIS 165 HB2 -0.02 0.15 0.14 -0.04 3.26 3.49 2k31A9 HIS 165 HB3 0.01 -0.01 0.01 -0.04 3.20 3.16 2k31A9 HIS 165 HD2 0.03 -0.01 0.01 -0.04 6.97 6.96 2k31A9 HIS 165 HE1 0.02 -0.03 -0.01 -0.04 7.75 7.69 2k31A9 ILE 166 H -0.28 0.30 -0.31 -0.55 8.25 7.41 2k31A9 ILE 166 HA -0.39 0.07 0.54 -0.75 4.18 3.65 2k31A9 ILE 166 HB -0.58 -0.03 -0.03 -0.04 1.89 1.21 2k31A9 ILE 166 HG12 -0.64 0.09 0.07 -0.04 1.49 0.97 2k31A9 ILE 166 HG13 -0.78 0.14 -0.08 -0.04 1.21 0.45 2k31A9 ILE 166 HG23 -1.17 0.02 -0.02 -0.04 0.93 -0.28 2k31A9 ILE 166 HD13 -1.08 -0.02 -0.06 -0.04 0.88 -0.32 2k31A9 HIS 167 H -0.04 0.25 -0.45 -0.55 8.41 7.63 2k31A9 HIS 167 HA 0.31 0.02 0.33 -0.75 4.63 4.54 2k31A9 HIS 167 HB2 0.09 0.12 0.07 -0.04 3.26 3.50 2k31A9 HIS 167 HB3 0.04 0.11 -0.01 -0.04 3.20 3.30 2k31A9 HIS 167 HD2 0.07 -0.05 0.16 -0.04 6.97 7.10 2k31A9 HIS 167 HE1 0.06 0.22 0.12 -0.04 7.75 8.11 2k31A9 GLY 168 H 0.05 0.17 -0.59 -0.55 8.43 7.50 2k31A9 GLY 168 HA2 0.08 0.19 0.82 -0.51 4.01 4.59 2k31A9 GLY 168 HA3 0.03 0.05 0.25 -0.51 4.01 3.83 2k31A9 LEU 169 H -0.01 0.03 -0.29 -0.55 8.37 7.56 2k31A9 LEU 169 HA 0.03 0.17 0.77 -0.75 4.35 4.57 2k31A9 LEU 169 HB2 -0.03 0.27 0.14 -0.04 1.64 1.98 2k31A9 LEU 169 HB3 -0.11 -0.09 0.17 -0.04 1.64 1.57 2k31A9 LEU 169 HG 0.04 -0.01 -0.04 -0.04 1.64 1.59 2k31A9 LEU 169 HD13 0.08 -0.00 -0.00 -0.04 0.93 0.97 2k31A9 LEU 169 HD23 0.05 -0.02 -0.06 -0.04 0.89 0.83 2k31A9 ILE 170 H -0.01 0.37 0.10 -0.55 8.25 8.16 2k31A9 ILE 170 HA 0.09 0.15 0.71 -0.75 4.18 4.38 2k31A9 ILE 170 HB 0.32 0.01 0.08 -0.04 1.89 2.25 2k31A9 ILE 170 HG12 -0.31 -0.07 -0.06 -0.04 1.49 1.01 2k31A9 ILE 170 HG13 -0.07 0.24 0.11 -0.04 1.21 1.45 2k31A9 ILE 170 HG23 0.16 -0.02 -0.05 -0.04 0.93 0.97 2k31A9 ILE 170 HD13 0.27 -0.02 -0.36 -0.04 0.88 0.72 2k31A9 SER 171 H 0.06 -0.04 -0.54 -0.55 8.46 7.40 2k31A9 SER 171 HA 0.08 0.15 0.28 -0.75 4.49 4.25 2k31A9 SER 171 HB2 0.04 0.11 -0.02 -0.04 3.95 4.04 2k31A9 SER 171 HB3 0.04 -0.01 -0.01 -0.04 3.93 3.90 2k31A9 ALA 172 H 0.00 0.38 0.17 -0.55 8.40 8.41 2k31A9 ALA 172 HA -0.08 0.16 0.69 -0.75 4.34 4.35 2k31A9 ALA 172 HB3 -0.35 -0.01 -0.17 -0.04 1.41 0.84 2k31A9 ASP 173 H -0.22 0.10 0.09 -0.55 8.40 7.83 2k31A9 ASP 173 HA 0.01 0.20 0.92 -0.75 4.63 5.00 2k31A9 ASP 173 HB2 -0.01 -0.12 0.23 -0.04 2.71 2.78 2k31A9 ASP 173 HB3 -0.08 0.22 0.36 -0.04 2.70 3.16 2k31A9 ARG 174 H -0.27 0.27 0.30 -0.55 8.46 8.21 2k31A9 ARG 174 HA -0.08 0.39 0.91 -0.75 4.34 4.80 2k31A9 ARG 174 HB2 -0.16 -0.08 0.09 -0.04 1.90 1.70 2k31A9 ARG 174 HB3 -0.15 -0.06 0.09 -0.04 1.80 1.64 2k31A9 ARG 174 HG2 -0.15 0.01 -0.53 -0.04 1.67 0.96 2k31A9 ARG 174 HG3 -0.26 -0.03 -0.07 -0.04 1.67 1.28 2k31A9 ARG 174 HD2 -0.17 -0.12 -0.04 -0.04 3.22 2.85 2k31A9 ARG 174 HD3 -0.04 0.20 -0.04 -0.04 3.22 3.30 2k31A9 TYR 175 H 0.07 0.28 0.32 -0.55 8.29 8.41 2k31A9 TYR 175 HA 0.06 0.27 1.09 -0.75 4.56 5.22 2k31A9 TYR 175 HB2 0.13 -0.02 0.05 -0.04 3.06 3.18 2k31A9 TYR 175 HB3 0.33 0.05 0.08 -0.04 2.98 3.39 2k31A9 TYR 175 HD2 0.07 0.07 -0.08 -0.04 7.15 7.18 2k31A9 TYR 175 HE2 -0.33 -0.00 -0.16 -0.04 6.85 6.32 2k31A9 SER 176 H 0.18 0.58 0.39 -0.55 8.46 9.06 2k31A9 SER 176 HA -0.13 0.23 0.88 -0.75 4.49 4.71 2k31A9 SER 176 HB2 -0.08 -0.04 -0.13 -0.04 3.95 3.67 2k31A9 SER 176 HB3 -0.31 -0.07 0.00 -0.04 3.93 3.51 2k31A9 LEU 177 H -0.27 0.41 0.21 -0.55 8.37 8.18 2k31A9 LEU 177 HA -0.03 0.26 1.07 -0.75 4.35 4.90 2k31A9 LEU 177 HB2 -0.21 0.01 -0.07 -0.04 1.64 1.33 2k31A9 LEU 177 HB3 -0.12 -0.13 0.22 -0.04 1.64 1.57 2k31A9 LEU 177 HG 0.07 0.10 -0.08 -0.04 1.64 1.70 2k31A9 LEU 177 HD13 0.23 0.02 -0.03 -0.04 0.93 1.10 2k31A9 LEU 177 HD23 -0.01 -0.01 -0.04 -0.04 0.89 0.79 2k31A9 PHE 178 H 0.19 0.62 0.29 -0.55 8.34 8.89 2k31A9 PHE 178 HA 0.08 0.15 0.89 -0.75 4.62 4.99 2k31A9 PHE 178 HB2 0.10 -0.05 -0.06 -0.04 3.15 3.10 2k31A9 PHE 178 HB3 0.10 -0.04 -0.09 -0.04 3.06 2.99 2k31A9 PHE 178 HD2 0.10 0.19 -0.19 -0.04 7.28 7.34 2k31A9 PHE 178 HE2 0.10 -0.01 -0.31 -0.04 7.38 7.12 2k31A9 PHE 178 HZ 0.09 -0.03 -0.15 -0.04 7.32 7.18 2k31A9 LEU 179 H 0.20 0.37 0.22 -0.55 8.37 8.61 2k31A9 LEU 179 HA 0.14 0.20 1.14 -0.75 4.35 5.07 2k31A9 LEU 179 HB2 0.07 0.04 0.15 -0.04 1.64 1.85 2k31A9 LEU 179 HB3 0.04 0.14 0.09 -0.04 1.64 1.87 2k31A9 LEU 179 HG 0.05 -0.00 0.01 -0.04 1.64 1.65 2k31A9 LEU 179 HD13 0.07 0.04 -0.03 -0.04 0.93 0.97 2k31A9 LEU 179 HD23 0.07 -0.04 -0.28 -0.04 0.89 0.60 2k31A9 VAL 180 H 0.08 0.83 0.40 -0.55 8.24 9.00 2k31A9 VAL 180 HA 0.10 0.02 0.63 -0.75 4.13 4.13 2k31A9 VAL 180 HB -0.04 0.07 0.08 -0.04 2.12 2.18 2k31A9 VAL 180 HG13 -0.57 -0.01 -0.16 -0.04 0.97 0.18 2k31A9 VAL 180 HG23 0.30 0.01 -0.42 -0.04 0.95 0.80 2k31A9 CYS 181 H -0.31 0.43 0.35 -0.55 8.50 8.42 2k31A9 CYS 181 HA -0.31 0.14 0.88 -0.75 4.58 4.54 2k31A9 CYS 181 HB2 -0.77 0.02 0.04 -0.04 2.97 2.23 2k31A9 CYS 181 HB3 -0.67 -0.02 -0.03 -0.04 2.97 2.22 2k31A9 GLU 182 H -0.31 0.27 0.21 -0.55 8.60 8.22 2k31A9 GLU 182 HA -0.29 0.19 1.05 -0.75 4.29 4.48 2k31A9 GLU 182 HB2 -0.19 0.08 -0.02 -0.04 2.09 1.92 2k31A9 GLU 182 HB3 -0.39 -0.03 0.00 -0.04 1.99 1.53 2k31A9 GLU 182 HG2 -0.37 -0.02 -0.21 -0.04 2.34 1.70 2k31A9 GLU 182 HG3 -0.21 0.00 0.02 -0.04 2.34 2.11 2k31A9 ASP 183 H 0.02 0.67 0.35 -0.55 8.40 8.89 2k31A9 ASP 183 HA 0.03 0.23 0.91 -0.75 4.63 5.04 2k31A9 ASP 183 HB2 0.21 0.09 0.02 -0.04 2.71 2.98 2k31A9 ASP 183 HB3 0.06 -0.09 0.02 -0.04 2.70 2.65 2k31A9 SER 184 H 0.00 0.20 0.16 -0.55 8.46 8.29 2k31A9 SER 184 HA -0.02 0.15 0.50 -0.75 4.49 4.37 2k31A9 SER 184 HB2 -0.01 0.00 0.08 -0.04 3.95 3.99 2k31A9 SER 184 HB3 -0.01 0.05 0.14 -0.04 3.93 4.07 2k31A9 SER 185 H 0.01 -0.01 -0.42 -0.55 8.46 7.49 2k31A9 SER 185 HA -0.01 0.20 0.59 -0.75 4.49 4.52 2k31A9 SER 185 HB2 0.01 -0.05 -0.02 -0.04 3.95 3.85 2k31A9 SER 185 HB3 -0.00 0.07 0.11 -0.04 3.93 4.06 2k31A9 LYS 186 H -0.02 0.16 -0.65 -0.55 8.42 7.36 2k31A9 LYS 186 HA -0.03 0.03 0.27 -0.75 4.32 3.83 2k31A9 LYS 186 HB2 -0.01 0.16 -0.09 -0.04 1.87 1.89 2k31A9 LYS 186 HB3 -0.01 -0.02 0.17 -0.04 1.79 1.89 2k31A9 LYS 186 HG2 -0.02 0.02 -0.07 -0.04 1.46 1.35 2k31A9 LYS 186 HG3 -0.01 0.00 -0.05 -0.04 1.46 1.36 2k31A9 LYS 186 HD2 -0.02 -0.01 -0.00 -0.04 1.69 1.62 2k31A9 LYS 186 HD3 -0.04 -0.01 -0.00 -0.04 1.68 1.59 2k31A9 LYS 186 HE2 -0.03 0.01 -0.01 -0.04 2.99 2.93 2k31A9 LYS 186 HE3 -0.02 -0.00 -0.01 -0.04 2.99 2.92 2k31A9 ASP 187 H -0.01 0.21 -0.01 -0.55 8.40 8.04 2k31A9 ASP 187 HA 0.04 0.13 0.63 -0.75 4.63 4.67 2k31A9 ASP 187 HB2 0.03 0.08 -0.40 -0.04 2.71 2.38 2k31A9 ASP 187 HB3 0.10 -0.10 -0.04 -0.04 2.70 2.63 2k31A9 LYS 188 H 0.05 0.24 0.16 -0.55 8.42 8.32 2k31A9 LYS 188 HA -0.15 0.23 1.27 -0.75 4.32 4.92 2k31A9 LYS 188 HB2 -0.42 -0.03 -0.07 -0.04 1.87 1.31 2k31A9 LYS 188 HB3 -0.46 -0.02 0.06 -0.04 1.79 1.33 2k31A9 LYS 188 HG2 -1.54 -0.06 -0.11 -0.04 1.46 -0.29 2k31A9 LYS 188 HG3 -0.78 0.20 -0.04 -0.04 1.46 0.80 2k31A9 LYS 188 HD2 -2.23 0.02 -0.12 -0.04 1.69 -0.68 2k31A9 LYS 188 HD3 -0.82 -0.00 -0.12 -0.04 1.68 0.69 2k31A9 LYS 188 HE2 -0.60 -0.03 -0.08 -0.04 2.99 2.24 2k31A9 LYS 188 HE3 -1.98 -0.04 -0.09 -0.04 2.99 0.84 2k31A9 PHE 189 H -0.44 0.96 0.45 -0.55 8.34 8.75 2k31A9 PHE 189 HA 0.19 -0.05 0.80 -0.75 4.62 4.80 2k31A9 PHE 189 HB2 0.07 0.05 -0.01 -0.04 3.15 3.22 2k31A9 PHE 189 HB3 0.05 0.00 -0.13 -0.04 3.06 2.95 2k31A9 PHE 189 HD2 0.01 -0.05 -0.38 -0.04 7.28 6.82 2k31A9 PHE 189 HE2 -0.01 -0.00 -0.18 -0.04 7.38 7.14 2k31A9 PHE 189 HZ -0.02 0.00 -0.17 -0.04 7.32 7.09 2k31A9 LEU 190 H 0.29 0.60 0.31 -0.55 8.37 9.03 2k31A9 LEU 190 HA 0.19 0.30 0.98 -0.75 4.35 5.07 2k31A9 LEU 190 HB2 0.11 0.02 0.11 -0.04 1.64 1.84 2k31A9 LEU 190 HB3 0.14 -0.07 -0.04 -0.04 1.64 1.62 2k31A9 LEU 190 HG 0.44 -0.03 -0.43 -0.04 1.64 1.58 2k31A9 LEU 190 HD13 -0.18 0.00 -0.28 -0.04 0.93 0.44 2k31A9 LEU 190 HD23 0.09 0.03 -0.20 -0.04 0.89 0.77 2k31A9 ILE 191 H 0.19 0.39 0.21 -0.55 8.25 8.49 2k31A9 ILE 191 HA 0.18 0.21 0.89 -0.75 4.18 4.70 2k31A9 ILE 191 HB 0.13 -0.00 0.04 -0.04 1.89 2.01 2k31A9 ILE 191 HG12 0.18 0.01 -0.07 -0.04 1.49 1.56 2k31A9 ILE 191 HG13 0.30 0.01 -0.74 -0.04 1.21 0.73 2k31A9 ILE 191 HG23 0.09 0.02 -0.21 -0.04 0.93 0.78 2k31A9 ILE 191 HD13 0.33 0.00 -0.15 -0.04 0.88 1.02 2k31A9 SER 192 H 0.19 0.47 0.22 -0.55 8.46 8.79 2k31A9 SER 192 HA 0.06 0.10 0.86 -0.75 4.49 4.75 2k31A9 SER 192 HB2 -0.05 -0.13 0.01 -0.04 3.95 3.74 2k31A9 SER 192 HB3 0.05 -0.12 0.11 -0.04 3.93 3.93 2k31A9 ARG 193 H 0.01 0.34 0.37 -0.55 8.46 8.63 2k31A9 ARG 193 HA 0.03 0.09 0.52 -0.75 4.34 4.23 2k31A9 ARG 193 HB2 0.02 0.01 0.16 -0.04 1.90 2.06 2k31A9 ARG 193 HB3 -0.00 -0.05 0.08 -0.04 1.80 1.79 2k31A9 ARG 193 HG2 0.02 -0.05 -0.01 -0.04 1.67 1.58 2k31A9 ARG 193 HG3 0.02 0.03 0.04 -0.04 1.67 1.72 2k31A9 ARG 193 HD2 0.02 -0.02 -0.00 -0.04 3.22 3.18 2k31A9 ARG 193 HD3 0.03 0.03 -0.01 -0.04 3.22 3.24 2k31A9 LEU 194 H -0.04 0.06 0.15 -0.55 8.37 7.99 2k31A9 LEU 194 HA 0.03 0.49 0.82 -0.75 4.35 4.94 2k31A9 LEU 194 HB2 -0.13 -0.10 0.10 -0.04 1.64 1.46 2k31A9 LEU 194 HB3 -0.08 0.03 -0.11 -0.04 1.64 1.43 2k31A9 LEU 194 HG 0.02 0.11 -0.13 -0.04 1.64 1.60 2k31A9 LEU 194 HD13 -0.02 -0.03 -0.15 -0.04 0.93 0.69 2k31A9 LEU 194 HD23 0.05 -0.02 -0.06 -0.04 0.89 0.83 2k31A9 PHE 195 H 0.13 0.79 0.28 -0.55 8.34 8.99 2k31A9 PHE 195 HA -0.06 -0.07 0.97 -0.75 4.62 4.71 2k31A9 PHE 195 HB2 -0.01 -0.11 -0.02 -0.04 3.15 2.97 2k31A9 PHE 195 HB3 -0.00 0.32 0.17 -0.04 3.06 3.51 2k31A9 PHE 195 HD2 0.00 0.07 0.02 -0.04 7.28 7.33 2k31A9 PHE 195 HE2 0.05 -0.05 -0.08 -0.04 7.38 7.26 2k31A9 PHE 195 HZ 0.06 -0.05 -0.11 -0.04 7.32 7.18 2k31A9 ASP 196 H -0.40 0.03 0.13 -0.55 8.40 7.62 2k31A9 ASP 196 HA -0.28 -0.08 0.41 -0.75 4.63 3.93 2k31A9 ASP 196 HB2 -0.37 0.21 -0.06 -0.04 2.71 2.45 2k31A9 ASP 196 HB3 -0.23 -0.00 0.08 -0.04 2.70 2.51 2k31A9 VAL 197 H -0.05 0.24 0.24 -0.55 8.24 8.13 2k31A9 VAL 197 HA 0.02 0.16 0.80 -0.75 4.13 4.35 2k31A9 VAL 197 HB 0.09 -0.08 0.05 -0.04 2.12 2.13 2k31A9 VAL 197 HG13 -0.31 0.01 -0.10 -0.04 0.97 0.53 2k31A9 VAL 197 HG23 -0.23 0.07 -0.17 -0.04 0.95 0.59 2k31A9 ALA 198 H 0.08 0.18 0.16 -0.55 8.40 8.27 2k31A9 ALA 198 HA 0.18 0.26 0.87 -0.75 4.34 4.90 2k31A9 ALA 198 HB3 0.01 0.02 -0.07 -0.04 1.41 1.33 2k31A9 GLU 199 H -0.33 0.22 0.09 -0.55 8.60 8.04 2k31A9 GLU 199 HA -0.06 0.01 0.55 -0.75 4.29 4.03 2k31A9 GLU 199 HB2 -0.14 0.02 0.06 -0.04 2.09 1.99 2k31A9 GLU 199 HB3 -0.36 0.03 0.10 -0.04 1.99 1.72 2k31A9 GLU 199 HG2 -0.46 0.00 0.16 -0.04 2.34 2.01 2k31A9 GLU 199 HG3 -0.16 0.01 0.18 -0.04 2.34 2.32 2k31A9 GLY 200 H 0.03 0.15 0.31 -0.55 8.43 8.38 2k31A9 GLY 200 HA2 -0.00 -0.01 0.30 -0.51 4.01 3.79 2k31A9 GLY 200 HA3 -0.02 0.20 0.86 -0.51 4.01 4.54 2k31A9 SER 201 H 0.08 0.11 0.21 -0.55 8.46 8.32 2k31A9 SER 201 HA -0.01 0.18 0.91 -0.75 4.49 4.82 2k31A9 SER 201 HB2 0.04 0.03 0.09 -0.04 3.95 4.07 2k31A9 SER 201 HB3 0.04 0.03 -0.05 -0.04 3.93 3.91 2k31A9 THR 202 H -0.05 0.13 0.16 -0.55 8.28 7.98 2k31A9 THR 202 HA -0.18 0.19 0.63 -0.75 4.39 4.28 2k31A9 THR 202 HB -0.07 -0.14 0.21 -0.04 4.32 4.28 2k31A9 THR 202 HG23 -0.04 0.06 0.02 -0.04 1.22 1.22 2k31A9 LEU 203 H -0.13 0.16 0.19 -0.55 8.37 8.05 2k31A9 LEU 203 HA -0.09 0.20 0.53 -0.75 4.35 4.24 2k31A9 LEU 203 HB2 -0.08 -0.02 0.16 -0.04 1.64 1.66 2k31A9 LEU 203 HB3 -0.04 0.04 0.03 -0.04 1.64 1.63 2k31A9 LEU 203 HG -0.01 -0.03 -0.04 -0.04 1.64 1.52 2k31A9 LEU 203 HD13 0.01 0.03 -0.04 -0.04 0.93 0.89 2k31A9 LEU 203 HD23 0.00 0.01 -0.06 -0.04 0.89 0.80 2k31A9 GLU 204 H -0.04 0.05 0.04 -0.55 8.60 8.11 2k31A9 GLU 204 HA -0.00 0.17 0.46 -0.75 4.29 4.17 2k31A9 GLU 204 HB2 -0.01 -0.04 0.12 -0.04 2.09 2.12 2k31A9 GLU 204 HB3 -0.01 0.05 -0.02 -0.04 1.99 1.97 2k31A9 GLU 204 HG2 0.00 0.05 0.03 -0.04 2.34 2.38 2k31A9 GLU 204 HG3 0.00 0.02 0.04 -0.04 2.34 2.36 2k31A9 GLU 205 H -0.02 -0.04 -0.41 -0.55 8.60 7.59 2k31A9 GLU 205 HA 0.01 0.13 0.47 -0.75 4.29 4.15 2k31A9 GLU 205 HB2 -0.01 -0.12 0.10 -0.04 2.09 2.01 2k31A9 GLU 205 HB3 0.01 0.15 0.04 -0.04 1.99 2.15 2k31A9 GLU 205 HG2 -0.01 -0.06 0.02 -0.04 2.34 2.25 2k31A9 GLU 205 HG3 -0.01 -0.04 0.09 -0.04 2.34 2.34 2k31A9 ALA 206 H 0.02 0.08 -0.49 -0.55 8.40 7.47 2k31A9 ALA 206 HA 0.06 0.46 0.84 -0.75 4.34 4.95 2k31A9 ALA 206 HB3 0.07 -0.04 0.04 -0.04 1.41 1.43 2k31A9 SER 207 H 0.03 0.03 -0.33 -0.55 8.46 7.64 2k31A9 SER 207 HA 0.04 0.27 0.63 -0.75 4.49 4.68 2k31A9 SER 207 HB2 0.02 0.02 0.10 -0.04 3.95 4.05 2k31A9 SER 207 HB3 0.02 0.02 0.10 -0.04 3.93 4.02 2k31A9 ASN 208 H 0.05 0.11 -0.40 -0.55 8.53 7.75 2k31A9 ASN 208 HA 0.03 0.00 0.68 -0.75 4.76 4.71 2k31A9 ASN 208 HB2 0.05 0.11 0.11 -0.04 2.88 3.11 2k31A9 ASN 208 HB3 0.04 -0.03 -0.01 -0.04 2.79 2.75 2k31A9 ASN 208 HD21 0.01 -0.13 -0.01 -0.04 7.03 6.86 2k31A9 ASN 208 HD22 0.02 0.32 0.16 -0.04 7.74 8.20 2k31A9 ASN 209 H 0.01 0.06 0.10 -0.55 8.53 8.16 2k31A9 ASN 209 HA -0.05 -0.08 0.40 -0.75 4.76 4.27 2k31A9 ASN 209 HB2 0.08 0.22 -0.02 -0.04 2.88 3.11 2k31A9 ASN 209 HB3 -0.09 -0.02 -0.02 -0.04 2.79 2.62 2k31A9 ASN 209 HD21 0.05 0.02 -0.34 -0.04 7.03 6.72 2k31A9 ASN 209 HD22 0.03 -0.01 -0.06 -0.04 7.74 7.66 2k31A9 CYS 210 H -0.11 0.08 0.11 -0.55 8.50 8.03 2k31A9 CYS 210 HA -0.26 0.21 0.80 -0.75 4.58 4.58 2k31A9 CYS 210 HB2 -0.02 0.17 0.06 -0.04 2.97 3.13 2k31A9 CYS 210 HB3 -0.02 0.15 -0.11 -0.04 2.97 2.95 2k31A9 ILE 211 H -0.16 0.18 0.12 -0.55 8.25 7.84 2k31A9 ILE 211 HA -0.12 0.18 0.82 -0.75 4.18 4.31 2k31A9 ILE 211 HB 0.13 -0.06 -0.12 -0.04 1.89 1.80 2k31A9 ILE 211 HG12 0.40 0.04 -0.02 -0.04 1.49 1.87 2k31A9 ILE 211 HG13 0.05 0.04 0.13 -0.04 1.21 1.39 2k31A9 ILE 211 HG23 -0.12 0.02 -0.08 -0.04 0.93 0.70 2k31A9 ILE 211 HD13 0.36 -0.04 -0.09 -0.04 0.88 1.07 2k31A9 ARG 212 H 0.03 0.19 0.12 -0.55 8.46 8.25 2k31A9 ARG 212 HA 0.14 0.31 1.08 -0.75 4.34 5.11 2k31A9 ARG 212 HB2 0.06 0.03 -0.06 -0.04 1.90 1.89 2k31A9 ARG 212 HB3 0.04 -0.05 0.13 -0.04 1.80 1.88 2k31A9 ARG 212 HG2 0.10 -0.08 -0.21 -0.04 1.67 1.44 2k31A9 ARG 212 HG3 0.18 0.16 0.02 -0.04 1.67 1.98 2k31A9 ARG 212 HD2 0.03 0.02 -0.07 -0.04 3.22 3.16 2k31A9 ARG 212 HD3 -0.01 -0.03 -0.05 -0.04 3.22 3.08 2k31A9 LEU 213 H 0.15 0.47 0.18 -0.55 8.37 8.62 2k31A9 LEU 213 HA 0.06 0.14 0.96 -0.75 4.35 4.75 2k31A9 LEU 213 HB2 -0.03 0.05 -0.02 -0.04 1.64 1.60 2k31A9 LEU 213 HB3 0.03 -0.06 0.03 -0.04 1.64 1.60 2k31A9 LEU 213 HG 0.04 0.05 -0.05 -0.04 1.64 1.64 2k31A9 LEU 213 HD13 -0.40 -0.02 -0.11 -0.04 0.93 0.36 2k31A9 LEU 213 HD23 0.26 0.02 -0.30 -0.04 0.89 0.84 2k31A9 GLU 214 H 0.04 0.06 0.13 -0.55 8.60 8.29 2k31A9 GLU 214 HA 0.17 0.13 0.54 -0.75 4.29 4.38 2k31A9 GLU 214 HB2 0.03 -0.09 0.01 -0.04 2.09 2.00 2k31A9 GLU 214 HB3 0.09 0.16 0.10 -0.04 1.99 2.29 2k31A9 GLU 214 HG2 0.03 -0.11 0.06 -0.04 2.34 2.29 2k31A9 GLU 214 HG3 0.02 0.07 0.03 -0.04 2.34 2.41 2k31A9 TRP 215 H 0.30 0.37 0.22 -0.55 7.97 8.31 2k31A9 TRP 215 HA -0.04 -0.01 0.50 -0.75 4.62 4.32 2k31A9 TRP 215 HB2 0.01 -0.00 -0.43 -0.04 3.23 2.76 2k31A9 TRP 215 HB3 -0.01 0.07 0.04 -0.04 3.23 3.29 2k31A9 TRP 215 HD1 -0.06 0.02 -0.19 -0.04 7.22 6.95 2k31A9 TRP 215 HE1 -0.08 0.07 -0.12 -0.04 10.20 10.04 2k31A9 TRP 215 HE3 -0.05 -0.04 -0.31 -0.04 7.59 7.15 2k31A9 TRP 215 HZ2 -0.05 0.24 -0.17 -0.04 7.44 7.42 2k31A9 TRP 215 HZ3 -0.05 -0.03 -0.18 -0.04 7.13 6.84 2k31A9 TRP 215 HH2 -0.03 0.05 -0.14 -0.04 7.19 7.03 2k31A9 ASN 216 H -0.71 0.07 0.16 -0.55 8.53 7.50 2k31A9 ASN 216 HA -0.44 -0.03 0.01 -0.75 4.76 3.54 2k31A9 ASN 216 HB2 -0.27 -0.02 -0.13 -0.04 2.88 2.42 2k31A9 ASN 216 HB3 -0.08 0.13 0.09 -0.04 2.79 2.89 2k31A9 ASN 216 HD21 -0.06 0.02 0.01 -0.04 7.03 6.96 2k31A9 ASN 216 HD22 -0.08 -0.01 -0.00 -0.04 7.74 7.61 2k31A9 LYS 217 H -0.18 -0.12 -0.30 -0.55 8.42 7.27 2k31A9 LYS 217 HA -0.06 0.31 0.79 -0.75 4.32 4.60 2k31A9 LYS 217 HB2 -0.02 -0.04 -0.40 -0.04 1.87 1.36 2k31A9 LYS 217 HB3 -0.04 -0.11 -0.14 -0.04 1.79 1.46 2k31A9 LYS 217 HG2 -0.02 0.12 -0.02 -0.04 1.46 1.50 2k31A9 LYS 217 HG3 0.01 0.03 -0.12 -0.04 1.46 1.34 2k31A9 LYS 217 HD2 -0.02 -0.14 -0.03 -0.04 1.69 1.46 2k31A9 LYS 217 HD3 -0.04 0.03 -0.09 -0.04 1.68 1.54 2k31A9 LYS 217 HE2 -0.02 0.07 -0.00 -0.04 2.99 3.00 2k31A9 LYS 217 HE3 -0.00 0.01 -0.01 -0.04 2.99 2.95 2k31A9 GLY 218 H -0.09 -0.03 -0.00 -0.55 8.43 7.77 2k31A9 GLY 218 HA2 0.02 0.34 0.38 -0.51 4.01 4.24 2k31A9 GLY 218 HA3 -0.03 -0.14 0.33 -0.51 4.01 3.67 2k31A9 ILE 219 H 0.00 0.08 0.19 -0.55 8.25 7.97 2k31A9 ILE 219 HA 0.05 0.26 0.54 -0.75 4.18 4.28 2k31A9 ILE 219 HB -0.04 0.05 -0.00 -0.04 1.89 1.86 2k31A9 ILE 219 HG12 -0.05 -0.00 0.07 -0.04 1.49 1.47 2k31A9 ILE 219 HG13 -0.06 -0.20 0.06 -0.04 1.21 0.97 2k31A9 ILE 219 HG23 -0.01 0.03 0.05 -0.04 0.93 0.96 2k31A9 ILE 219 HD13 -0.05 0.02 -0.13 -0.04 0.88 0.68 2k31A9 VAL 220 H -0.11 0.04 -0.07 -0.55 8.24 7.55 2k31A9 VAL 220 HA -0.13 0.21 0.52 -0.75 4.13 3.99 2k31A9 VAL 220 HB -0.27 0.12 -0.02 -0.04 2.12 1.92 2k31A9 VAL 220 HG13 -0.27 -0.00 -0.04 -0.04 0.97 0.62 2k31A9 VAL 220 HG23 -0.54 0.00 -0.28 -0.04 0.95 0.09 2k31A9 GLY 221 H -0.16 0.05 -0.53 -0.55 8.43 7.24 2k31A9 GLY 221 HA2 -0.59 0.11 0.42 -0.51 4.01 3.45 2k31A9 GLY 221 HA3 -0.33 -0.13 0.25 -0.51 4.01 3.29 2k31A9 HIS 222 H -0.02 0.22 -0.49 -0.55 8.41 7.58 2k31A9 HIS 222 HA 0.03 0.16 0.50 -0.75 4.63 4.56 2k31A9 HIS 222 HB2 -0.07 0.10 0.06 -0.04 3.26 3.32 2k31A9 HIS 222 HB3 -0.03 0.03 -0.04 -0.04 3.20 3.11 2k31A9 HIS 222 HD2 0.06 -0.00 -0.02 -0.04 6.97 6.97 2k31A9 HIS 222 HE1 -0.01 0.06 -0.12 -0.04 7.75 7.64 2k31A9 VAL 223 H -0.03 0.15 -0.23 -0.55 8.24 7.58 2k31A9 VAL 223 HA 0.04 0.07 0.60 -0.75 4.13 4.10 2k31A9 VAL 223 HB -0.03 0.00 -0.10 -0.04 2.12 1.95 2k31A9 VAL 223 HG13 -0.03 0.14 0.07 -0.04 0.97 1.10 2k31A9 VAL 223 HG23 -0.08 0.10 0.05 -0.04 0.95 0.98 2k31A9 ALA 224 H -0.27 0.23 -0.33 -0.55 8.40 7.49 2k31A9 ALA 224 HA -0.19 0.08 0.34 -0.75 4.34 3.81 2k31A9 ALA 224 HB3 -1.10 -0.01 -0.01 -0.04 1.41 0.24 2k31A9 ALA 225 H -0.33 0.13 -0.44 -0.55 8.40 7.21 2k31A9 ALA 225 HA 0.11 0.11 0.48 -0.75 4.34 4.28 2k31A9 ALA 225 HB3 -0.25 -0.00 0.05 -0.04 1.41 1.16 2k31A9 PHE 226 H 0.14 0.16 -0.20 -0.55 8.34 7.89 2k31A9 PHE 226 HA 0.02 0.15 0.66 -0.75 4.62 4.69 2k31A9 PHE 226 HB2 -0.02 0.02 0.18 -0.04 3.15 3.29 2k31A9 PHE 226 HB3 -0.00 -0.01 -0.06 -0.04 3.06 2.95 2k31A9 PHE 226 HD2 -0.00 0.20 0.07 -0.04 7.28 7.51 2k31A9 PHE 226 HE2 0.03 -0.02 -0.01 -0.04 7.38 7.33 2k31A9 PHE 226 HZ 0.03 -0.02 -0.02 -0.04 7.32 7.27 2k31A9 GLY 227 H 0.13 0.07 0.08 -0.55 8.43 8.17 2k31A9 GLY 227 HA2 0.05 0.09 0.30 -0.51 4.01 3.94 2k31A9 GLY 227 HA3 0.07 0.15 0.64 -0.51 4.01 4.36 2k31A9 GLU 228 H 0.05 0.06 0.16 -0.55 8.60 8.33 2k31A9 GLU 228 HA 0.02 0.23 0.82 -0.75 4.29 4.60 2k31A9 GLU 228 HB2 -0.01 -0.08 -0.06 -0.04 2.09 1.89 2k31A9 GLU 228 HB3 -0.02 0.06 -0.03 -0.04 1.99 1.95 2k31A9 GLU 228 HG2 0.06 0.08 -0.60 -0.04 2.34 1.85 2k31A9 GLU 228 HG3 0.03 -0.04 -0.14 -0.04 2.34 2.15 2k31A9 PRO 229 HA -0.05 0.08 0.53 -0.51 4.44 4.49 2k31A9 PRO 229 HB2 -0.05 -0.02 0.14 -0.04 2.28 2.31 2k31A9 PRO 229 HB3 -0.05 0.03 0.10 -0.04 2.02 2.05 2k31A9 PRO 229 HG2 -0.01 0.02 0.09 -0.04 2.03 2.09 2k31A9 PRO 229 HG3 -0.00 0.05 0.09 -0.04 2.03 2.13 2k31A9 PRO 229 HD2 -0.02 0.09 0.19 -0.04 3.68 3.90 2k31A9 PRO 229 HD3 0.00 0.18 0.22 -0.04 3.65 4.01 2k31A9 LEU 230 H -0.08 0.44 0.43 -0.55 8.37 8.62 2k31A9 LEU 230 HA -0.09 0.15 0.93 -0.75 4.35 4.58 2k31A9 LEU 230 HB2 -0.08 0.08 -0.02 -0.04 1.64 1.58 2k31A9 LEU 230 HB3 -0.08 -0.06 0.06 -0.04 1.64 1.51 2k31A9 LEU 230 HG -0.10 -0.04 0.12 -0.04 1.64 1.58 2k31A9 LEU 230 HD13 -0.13 0.02 0.00 -0.04 0.93 0.78 2k31A9 LEU 230 HD23 -0.12 -0.03 -0.04 -0.04 0.89 0.66 2k31A9 ASN 231 H -0.10 0.21 0.20 -0.55 8.53 8.29 2k31A9 ASN 231 HA -0.19 0.08 1.05 -0.75 4.76 4.94 2k31A9 ASN 231 HB2 -0.13 0.03 -0.07 -0.04 2.88 2.67 2k31A9 ASN 231 HB3 -0.06 -0.00 0.03 -0.04 2.79 2.72 2k31A9 ASN 231 HD21 0.06 0.00 -0.07 -0.04 7.03 6.98 2k31A9 ASN 231 HD22 0.37 -0.05 -0.11 -0.04 7.74 7.91 2k31A9 ILE 232 H -0.09 0.45 0.32 -0.55 8.25 8.38 2k31A9 ILE 232 HA -0.04 0.13 0.92 -0.75 4.18 4.44 2k31A9 ILE 232 HB -0.05 0.16 0.09 -0.04 1.89 2.05 2k31A9 ILE 232 HG12 -0.07 -0.01 -0.27 -0.04 1.49 1.09 2k31A9 ILE 232 HG13 -0.06 -0.10 -0.08 -0.04 1.21 0.93 2k31A9 ILE 232 HG23 -0.05 -0.04 -0.34 -0.04 0.93 0.46 2k31A9 ILE 232 HD13 -0.08 0.10 -0.05 -0.04 0.88 0.80 2k31A9 LYS 233 H -0.02 0.17 0.11 -0.55 8.42 8.13 2k31A9 LYS 233 HA 0.03 0.13 0.68 -0.75 4.32 4.40 2k31A9 LYS 233 HB2 -0.02 -0.02 0.13 -0.04 1.87 1.92 2k31A9 LYS 233 HB3 -0.01 0.12 0.04 -0.04 1.79 1.89 2k31A9 LYS 233 HG2 0.02 -0.04 -0.01 -0.04 1.46 1.40 2k31A9 LYS 233 HG3 -0.01 -0.00 0.02 -0.04 1.46 1.43 2k31A9 LYS 233 HD2 -0.02 0.08 0.01 -0.04 1.69 1.73 2k31A9 LYS 233 HD3 -0.01 -0.10 0.01 -0.04 1.68 1.55 2k31A9 LYS 233 HE2 -0.02 0.01 0.02 -0.04 2.99 2.97 2k31A9 LYS 233 HE3 -0.02 -0.01 0.02 -0.04 2.99 2.94 2k31A9 ASP 234 H -0.03 0.08 -0.09 -0.55 8.40 7.81 2k31A9 ASP 234 HA -0.03 0.17 0.51 -0.75 4.63 4.53 2k31A9 ASP 234 HB2 -0.05 0.01 -0.01 -0.04 2.71 2.61 2k31A9 ASP 234 HB3 -0.06 -0.07 -0.07 -0.04 2.70 2.46 2k31A9 ALA 235 H -0.07 0.22 -0.10 -0.55 8.40 7.90 2k31A9 ALA 235 HA -0.08 0.13 0.47 -0.75 4.34 4.11 2k31A9 ALA 235 HB3 -0.20 0.00 0.04 -0.04 1.41 1.21 2k31A9 TYR 236 H -0.18 0.11 0.03 -0.55 8.29 7.70 2k31A9 TYR 236 HA -0.34 0.06 0.30 -0.75 4.56 3.82 2k31A9 TYR 236 HB2 -0.13 0.01 0.06 -0.04 3.06 2.96 2k31A9 TYR 236 HB3 -0.14 0.09 0.09 -0.04 2.98 2.98 2k31A9 TYR 236 HD2 0.11 -0.08 0.10 -0.04 7.15 7.24 2k31A9 TYR 236 HE2 0.17 -0.10 -0.07 -0.04 6.85 6.81 2k31A9 GLU 237 H -0.22 -0.04 -0.96 -0.55 8.60 6.84 2k31A9 GLU 237 HA -0.35 0.23 0.76 -0.75 4.29 4.18 2k31A9 GLU 237 HB2 -0.10 -0.05 -0.09 -0.04 2.09 1.80 2k31A9 GLU 237 HB3 -0.10 0.03 0.09 -0.04 1.99 1.96 2k31A9 GLU 237 HG2 -0.11 0.07 -0.08 -0.04 2.34 2.18 2k31A9 GLU 237 HG3 -0.10 -0.11 -0.33 -0.04 2.34 1.76 2k31A9 ASP 238 H -0.29 0.33 -0.21 -0.55 8.40 7.68 2k31A9 ASP 238 HA -0.04 0.14 0.66 -0.75 4.63 4.63 2k31A9 ASP 238 HB2 -0.06 0.25 0.28 -0.04 2.71 3.15 2k31A9 ASP 238 HB3 0.04 -0.07 -0.06 -0.04 2.70 2.56 2k31A9 PRO 239 HA 0.12 0.09 0.33 -0.51 4.44 4.47 2k31A9 PRO 239 HB2 0.05 0.04 -0.02 -0.04 2.28 2.30 2k31A9 PRO 239 HB3 0.04 0.04 0.11 -0.04 2.02 2.17 2k31A9 PRO 239 HG2 0.01 -0.00 0.07 -0.04 2.03 2.07 2k31A9 PRO 239 HG3 0.01 0.05 0.08 -0.04 2.03 2.13 2k31A9 PRO 239 HD2 -0.01 0.04 0.23 -0.04 3.68 3.91 2k31A9 PRO 239 HD3 0.00 0.19 0.20 -0.04 3.65 4.01 2k31A9 ARG 240 H 0.09 0.05 -0.47 -0.55 8.46 7.57 2k31A9 ARG 240 HA 0.10 0.25 0.92 -0.75 4.34 4.85 2k31A9 ARG 240 HB2 0.06 -0.09 0.06 -0.04 1.90 1.89 2k31A9 ARG 240 HB3 0.20 0.11 0.05 -0.04 1.80 2.12 2k31A9 ARG 240 HG2 0.18 0.01 -0.04 -0.04 1.67 1.78 2k31A9 ARG 240 HG3 0.09 0.11 -0.07 -0.04 1.67 1.75 2k31A9 ARG 240 HD2 0.05 0.04 -0.11 -0.04 3.22 3.16 2k31A9 ARG 240 HD3 0.04 -0.17 -0.26 -0.04 3.22 2.79 2k31A9 PHE 241 H 0.20 0.36 -0.14 -0.55 8.34 8.20 2k31A9 PHE 241 HA -0.01 -0.09 0.85 -0.75 4.62 4.62 2k31A9 PHE 241 HB2 -0.03 -0.20 0.01 -0.04 3.15 2.89 2k31A9 PHE 241 HB3 -0.01 0.15 -0.11 -0.04 3.06 3.05 2k31A9 PHE 241 HD2 0.06 0.09 -0.12 -0.04 7.28 7.27 2k31A9 PHE 241 HE2 0.12 -0.05 -0.10 -0.04 7.38 7.31 2k31A9 PHE 241 HZ 0.07 -0.03 -0.06 -0.04 7.32 7.26 2k31A9 ASN 242 H 0.08 0.06 0.14 -0.55 8.53 8.26 2k31A9 ASN 242 HA -0.25 0.25 0.87 -0.75 4.76 4.88 2k31A9 ASN 242 HB2 -0.02 -0.07 0.11 -0.04 2.88 2.87 2k31A9 ASN 242 HB3 0.04 -0.08 0.11 -0.04 2.79 2.82 2k31A9 ASN 242 HD21 -0.02 0.05 0.08 -0.04 7.03 7.11 2k31A9 ASN 242 HD22 -0.04 -0.00 -0.05 -0.04 7.74 7.61 2k31A9 ALA 243 H -0.27 0.27 0.16 -0.55 8.40 8.02 2k31A9 ALA 243 HA 0.13 0.17 0.68 -0.75 4.34 4.57 2k31A9 ALA 243 HB3 -0.13 0.06 0.07 -0.04 1.41 1.37 2k31A9 GLU 244 H 0.00 0.01 -0.17 -0.55 8.60 7.90 2k31A9 GLU 244 HA 0.03 0.22 0.56 -0.75 4.29 4.36 2k31A9 GLU 244 HB2 0.03 -0.07 0.14 -0.04 2.09 2.14 2k31A9 GLU 244 HB3 0.03 0.09 0.03 -0.04 1.99 2.10 2k31A9 GLU 244 HG2 0.00 0.08 0.04 -0.04 2.34 2.43 2k31A9 GLU 244 HG3 -0.01 -0.09 0.03 -0.04 2.34 2.23 2k31A9 VAL 245 H 0.14 0.07 -0.09 -0.55 8.24 7.80 2k31A9 VAL 245 HA 0.13 0.17 0.51 -0.75 4.13 4.19 2k31A9 VAL 245 HB 0.33 0.03 0.02 -0.04 2.12 2.46 2k31A9 VAL 245 HG13 0.33 0.02 -0.05 -0.04 0.97 1.24 2k31A9 VAL 245 HG23 0.17 -0.00 -0.04 -0.04 0.95 1.04 2k31A9 ASP 246 H 0.28 0.10 -0.26 -0.55 8.40 7.97 2k31A9 ASP 246 HA -0.02 0.02 0.32 -0.75 4.63 4.20 2k31A9 ASP 246 HB2 0.39 -0.01 0.11 -0.04 2.71 3.15 2k31A9 ASP 246 HB3 0.17 0.15 -0.04 -0.04 2.70 2.93 2k31A9 GLN 247 H 0.10 0.08 -0.82 -0.55 8.47 7.27 2k31A9 GLN 247 HA 0.04 0.10 0.44 -0.75 4.36 4.19 2k31A9 GLN 247 HB2 0.05 0.23 0.15 -0.04 2.15 2.54 2k31A9 GLN 247 HB3 0.03 -0.00 -0.00 -0.04 2.02 2.01 2k31A9 GLN 247 HG2 0.05 0.13 0.09 -0.04 2.40 2.63 2k31A9 GLN 247 HG3 0.03 -0.05 0.09 -0.04 2.39 2.42 2k31A9 GLN 247 HE21 0.02 -0.01 0.02 -0.04 6.97 6.95 2k31A9 GLN 247 HE22 0.02 -0.01 0.01 -0.04 7.69 7.67 2k31A9 ILE 248 H 0.08 0.17 -0.07 -0.55 8.25 7.88 2k31A9 ILE 248 HA 0.05 0.16 0.61 -0.75 4.18 4.25 2k31A9 ILE 248 HB 0.07 0.03 -0.01 -0.04 1.89 1.94 2k31A9 ILE 248 HG12 0.02 -0.01 0.08 -0.04 1.49 1.54 2k31A9 ILE 248 HG13 0.11 0.10 0.24 -0.04 1.21 1.62 2k31A9 ILE 248 HG23 0.02 0.00 -0.00 -0.04 0.93 0.90 2k31A9 ILE 248 HD13 0.02 -0.01 -0.12 -0.04 0.88 0.72 2k31A9 THR 249 H 0.13 0.59 0.06 -0.55 8.28 8.52 2k31A9 THR 249 HA 0.15 0.16 0.51 -0.75 4.39 4.45 2k31A9 THR 249 HB 0.17 -0.04 -0.01 -0.04 4.32 4.41 2k31A9 THR 249 HG23 0.37 -0.02 -0.05 -0.04 1.22 1.48 2k31A9 GLY 250 H 0.04 0.17 -0.36 -0.55 8.43 7.74 2k31A9 GLY 250 HA2 -0.03 0.14 0.27 -0.51 4.01 3.88 2k31A9 GLY 250 HA3 0.02 0.05 0.25 -0.51 4.01 3.82 2k31A9 TYR 251 H -0.04 -0.02 -0.47 -0.55 8.29 7.21 2k31A9 TYR 251 HA -0.07 0.20 0.86 -0.75 4.56 4.79 2k31A9 TYR 251 HB2 -0.01 0.24 -0.11 -0.04 3.06 3.15 2k31A9 TYR 251 HB3 0.01 -0.14 -0.08 -0.04 2.98 2.73 2k31A9 TYR 251 HD2 0.07 -0.00 -0.11 -0.04 7.15 7.06 2k31A9 TYR 251 HE2 0.03 -0.04 -0.10 -0.04 6.85 6.70 2k31A9 LYS 252 H -0.52 0.26 0.07 -0.55 8.42 7.67 2k31A9 LYS 252 HA -0.24 0.08 0.88 -0.75 4.32 4.29 2k31A9 LYS 252 HB2 -0.22 0.02 0.12 -0.04 1.87 1.75 2k31A9 LYS 252 HB3 -0.15 0.04 -0.05 -0.04 1.79 1.60 2k31A9 LYS 252 HG2 -0.16 0.00 -0.11 -0.04 1.46 1.15 2k31A9 LYS 252 HG3 -0.18 0.01 -0.27 -0.04 1.46 0.99 2k31A9 LYS 252 HD2 -0.10 0.01 -0.04 -0.04 1.69 1.52 2k31A9 LYS 252 HD3 -0.09 0.00 -0.06 -0.04 1.68 1.49 2k31A9 LYS 252 HE2 -0.08 0.03 -0.10 -0.04 2.99 2.81 2k31A9 LYS 252 HE3 -0.05 0.00 -0.05 -0.04 2.99 2.85 2k31A9 THR 253 H 0.18 0.09 0.06 -0.55 8.28 8.06 2k31A9 THR 253 HA -0.15 0.13 0.64 -0.75 4.39 4.27 2k31A9 THR 253 HB 0.27 0.03 -0.06 -0.04 4.32 4.52 2k31A9 THR 253 HG23 0.09 -0.02 -0.09 -0.04 1.22 1.16 2k31A9 GLN 254 H -0.02 0.08 0.17 -0.55 8.47 8.15 2k31A9 GLN 254 HA -0.03 0.17 0.81 -0.75 4.36 4.55 2k31A9 GLN 254 HB2 -0.05 -0.02 0.13 -0.04 2.15 2.17 2k31A9 GLN 254 HB3 -0.04 -0.15 0.24 -0.04 2.02 2.04 2k31A9 GLN 254 HG2 -0.04 0.08 0.12 -0.04 2.40 2.52 2k31A9 GLN 254 HG3 -0.04 -0.02 0.17 -0.04 2.39 2.46 2k31A9 GLN 254 HE21 -0.04 0.03 0.17 -0.04 6.97 7.08 2k31A9 GLN 254 HE22 -0.03 -0.14 0.10 -0.04 7.69 7.58 2k31A9 SER 255 H 0.02 -0.04 0.07 -0.55 8.46 7.97 2k31A9 SER 255 HA 0.05 0.29 0.65 -0.75 4.49 4.73 2k31A9 SER 255 HB2 -0.06 0.10 0.14 -0.04 3.95 4.09 2k31A9 SER 255 HB3 0.03 -0.03 0.07 -0.04 3.93 3.96 2k31A9 ILE 256 H 0.14 0.64 0.20 -0.55 8.25 8.67 2k31A9 ILE 256 HA 0.11 0.29 0.84 -0.75 4.18 4.67 2k31A9 ILE 256 HB 0.05 0.02 0.02 -0.04 1.89 1.94 2k31A9 ILE 256 HG12 -0.01 -0.12 -0.15 -0.04 1.49 1.16 2k31A9 ILE 256 HG13 -0.03 -0.01 -0.57 -0.04 1.21 0.56 2k31A9 ILE 256 HG23 -0.02 -0.04 -0.21 -0.04 0.93 0.62 2k31A9 ILE 256 HD13 0.05 0.12 -0.04 -0.04 0.88 0.96 2k31A9 LEU 257 H -0.08 0.36 0.25 -0.55 8.37 8.34 2k31A9 LEU 257 HA -0.40 0.03 0.95 -0.75 4.35 4.17 2k31A9 LEU 257 HB2 -1.47 0.01 0.03 -0.04 1.64 0.18 2k31A9 LEU 257 HB3 -0.68 -0.00 0.12 -0.04 1.64 1.04 2k31A9 LEU 257 HG -0.56 0.10 -0.23 -0.04 1.64 0.91 2k31A9 LEU 257 HD13 -0.86 -0.02 -0.04 -0.04 0.93 -0.04 2k31A9 LEU 257 HD23 -1.53 -0.00 -0.09 -0.04 0.89 -0.78 2k31A9 CYS 258 H -0.19 0.34 0.29 -0.55 8.50 8.40 2k31A9 CYS 258 HA -0.03 0.17 0.92 -0.75 4.58 4.89 2k31A9 CYS 258 HB2 -0.08 -0.05 -0.02 -0.04 2.97 2.77 2k31A9 CYS 258 HB3 -0.07 0.01 0.07 -0.04 2.97 2.93 2k31A9 MET 259 H 0.04 0.47 0.23 -0.55 8.47 8.66 2k31A9 MET 259 HA -0.01 0.18 0.88 -0.75 4.52 4.82 2k31A9 MET 259 HB2 0.14 -0.05 -0.03 -0.04 2.15 2.17 2k31A9 MET 259 HB3 0.08 0.09 -0.07 -0.04 2.03 2.08 2k31A9 MET 259 HG2 -0.15 -0.10 -0.63 -0.04 2.63 1.70 2k31A9 MET 259 HG3 0.06 -0.03 -0.18 -0.04 2.56 2.36 2k31A9 MET 259 HE3 0.05 0.01 -0.03 -0.04 2.10 2.09 2k31A9 PRO 260 HA 0.06 -0.04 0.65 -0.51 4.44 4.61 2k31A9 PRO 260 HB2 0.04 0.07 -0.16 -0.04 2.28 2.20 2k31A9 PRO 260 HB3 0.03 0.09 -0.04 -0.04 2.02 2.06 2k31A9 PRO 260 HG2 0.03 0.10 -0.29 -0.04 2.03 1.83 2k31A9 PRO 260 HG3 0.01 0.02 -0.07 -0.04 2.03 1.96 2k31A9 PRO 260 HD2 0.02 0.11 0.05 -0.04 3.68 3.82 2k31A9 PRO 260 HD3 0.00 0.14 0.02 -0.04 3.65 3.77 2k31A9 ILE 261 H 0.10 0.59 0.32 -0.55 8.25 8.70 2k31A9 ILE 261 HA 0.06 0.16 0.87 -0.75 4.18 4.51 2k31A9 ILE 261 HB 0.11 -0.11 -0.02 -0.04 1.89 1.84 2k31A9 ILE 261 HG12 0.12 0.03 -0.24 -0.04 1.49 1.37 2k31A9 ILE 261 HG13 0.15 -0.15 -0.38 -0.04 1.21 0.78 2k31A9 ILE 261 HG23 0.08 0.03 -0.07 -0.04 0.93 0.93 2k31A9 ILE 261 HD13 0.20 0.01 -0.22 -0.04 0.88 0.84 2k31A9 LYS 262 H 0.02 0.25 0.10 -0.55 8.42 8.23 2k31A9 LYS 262 HA 0.03 0.02 0.98 -0.75 4.32 4.59 2k31A9 LYS 262 HB2 0.01 0.24 -0.42 -0.04 1.87 1.67 2k31A9 LYS 262 HB3 0.03 -0.06 -0.30 -0.04 1.79 1.42 2k31A9 LYS 262 HG2 -0.02 -0.04 -0.13 -0.04 1.46 1.24 2k31A9 LYS 262 HG3 -0.05 0.07 -0.35 -0.04 1.46 1.09 2k31A9 LYS 262 HD2 -0.01 -0.09 -0.09 -0.04 1.69 1.46 2k31A9 LYS 262 HD3 0.01 0.04 -0.32 -0.04 1.68 1.37 2k31A9 LYS 262 HE2 0.02 0.13 -0.03 -0.04 2.99 3.07 2k31A9 LYS 262 HE3 0.03 -0.06 -0.17 -0.04 2.99 2.75 2k31A9 ASN 263 H -0.00 0.67 0.22 -0.55 8.53 8.87 2k31A9 ASN 263 HA -0.07 0.19 0.70 -0.75 4.76 4.82 2k31A9 ASN 263 HB2 0.02 -0.03 0.04 -0.04 2.88 2.87 2k31A9 ASN 263 HB3 0.00 0.04 -0.08 -0.04 2.79 2.72 2k31A9 ASN 263 HD21 0.01 -0.06 -0.10 -0.04 7.03 6.84 2k31A9 ASN 263 HD22 0.01 -0.03 -0.19 -0.04 7.74 7.49 2k31A9 HIS 264 H 0.05 0.16 0.12 -0.55 8.41 8.19 2k31A9 HIS 264 HA -0.00 -0.02 0.46 -0.75 4.63 4.32 2k31A9 HIS 264 HB2 -0.03 0.01 0.19 -0.04 3.26 3.39 2k31A9 HIS 264 HB3 -0.01 0.01 0.03 -0.04 3.20 3.18 2k31A9 HIS 264 HD2 -0.08 0.00 0.10 -0.04 6.97 6.95 2k31A9 HIS 264 HE1 0.01 -0.03 -0.03 -0.04 7.75 7.66 2k31A9 ARG 265 H 0.05 0.02 0.31 -0.55 8.46 8.28 2k31A9 ARG 265 HA 0.04 0.02 0.30 -0.75 4.34 3.95 2k31A9 ARG 265 HB2 0.04 0.44 0.71 -0.04 1.90 3.05 2k31A9 ARG 265 HB3 0.02 -0.05 -0.03 -0.04 1.80 1.70 2k31A9 ARG 265 HG2 0.02 -0.01 0.14 -0.04 1.67 1.77 2k31A9 ARG 265 HG3 0.02 -0.03 0.11 -0.04 1.67 1.73 2k31A9 ARG 265 HD2 0.01 0.00 0.03 -0.04 3.22 3.22 2k31A9 ARG 265 HD3 0.01 -0.03 0.04 -0.04 3.22 3.20 2k31A9 GLU 266 H 0.01 0.03 0.24 -0.55 8.60 8.33 2k31A9 GLU 266 HA 0.01 0.03 0.29 -0.75 4.29 3.87 2k31A9 GLU 266 HB2 0.02 -0.09 -0.22 -0.04 2.09 1.76 2k31A9 GLU 266 HB3 0.02 0.13 0.25 -0.04 1.99 2.34 2k31A9 GLU 266 HG2 0.03 0.04 0.17 -0.04 2.34 2.53 2k31A9 GLU 266 HG3 0.02 -0.02 0.07 -0.04 2.34 2.37 2k31A9 GLU 267 H 0.01 0.10 -0.35 -0.55 8.60 7.81 2k31A9 GLU 267 HA 0.02 0.14 0.72 -0.75 4.29 4.42 2k31A9 GLU 267 HB2 0.01 -0.05 -0.04 -0.04 2.09 1.97 2k31A9 GLU 267 HB3 0.01 0.07 -0.06 -0.04 1.99 1.97 2k31A9 GLU 267 HG2 0.01 0.09 -0.24 -0.04 2.34 2.16 2k31A9 GLU 267 HG3 0.01 -0.02 -0.07 -0.04 2.34 2.22 2k31A9 VAL 268 H 0.04 0.19 0.16 -0.55 8.24 8.07 2k31A9 VAL 268 HA 0.05 0.03 0.64 -0.75 4.13 4.10 2k31A9 VAL 268 HB 0.08 0.07 0.01 -0.04 2.12 2.24 2k31A9 VAL 268 HG13 0.13 0.02 -0.05 -0.04 0.97 1.03 2k31A9 VAL 268 HG23 0.13 -0.02 -0.04 -0.04 0.95 0.98 2k31A9 VAL 269 H 0.07 0.46 0.48 -0.55 8.24 8.70 2k31A9 VAL 269 HA 0.04 0.17 0.95 -0.75 4.13 4.53 2k31A9 VAL 269 HB 0.04 -0.05 0.06 -0.04 2.12 2.14 2k31A9 VAL 269 HG13 0.02 0.00 -0.12 -0.04 0.97 0.83 2k31A9 VAL 269 HG23 0.05 0.02 -0.02 -0.04 0.95 0.96 2k31A9 GLY 270 H 0.10 0.56 0.46 -0.55 8.43 9.01 2k31A9 GLY 270 HA2 0.18 -0.06 0.57 -0.51 4.01 4.19 2k31A9 GLY 270 HA3 0.15 0.24 0.60 -0.51 4.01 4.49 2k31A9 VAL 271 H 0.28 0.52 0.25 -0.55 8.24 8.75 2k31A9 VAL 271 HA 0.13 0.04 1.03 -0.75 4.13 4.58 2k31A9 VAL 271 HB -0.02 -0.09 -0.08 -0.04 2.12 1.89 2k31A9 VAL 271 HG13 -0.05 0.04 -0.03 -0.04 0.97 0.89 2k31A9 VAL 271 HG23 -0.04 0.00 -0.25 -0.04 0.95 0.62 2k31A9 ALA 272 H 0.18 0.56 0.37 -0.55 8.40 8.96 2k31A9 ALA 272 HA 0.32 0.22 1.08 -0.75 4.34 5.21 2k31A9 ALA 272 HB3 0.20 -0.00 0.03 -0.04 1.41 1.59 2k31A9 GLN 273 H 0.29 0.44 0.34 -0.55 8.47 9.00 2k31A9 GLN 273 HA 0.19 0.26 0.85 -0.75 4.36 4.90 2k31A9 GLN 273 HB2 0.52 -0.03 -0.04 -0.04 2.15 2.55 2k31A9 GLN 273 HB3 0.24 -0.01 -0.10 -0.04 2.02 2.10 2k31A9 GLN 273 HG2 0.13 0.10 0.05 -0.04 2.40 2.64 2k31A9 GLN 273 HG3 0.29 -0.02 -0.24 -0.04 2.39 2.38 2k31A9 GLN 273 HE21 0.17 -0.04 -0.08 -0.04 6.97 6.97 2k31A9 GLN 273 HE22 0.42 0.02 -0.13 -0.04 7.69 7.96 2k31A9 ALA 274 H 0.10 0.27 0.19 -0.55 8.40 8.41 2k31A9 ALA 274 HA -0.05 0.30 0.93 -0.75 4.34 4.77 2k31A9 ALA 274 HB3 0.13 0.02 0.04 -0.04 1.41 1.55 2k31A9 ILE 275 H -0.07 0.43 0.23 -0.55 8.25 8.29 2k31A9 ILE 275 HA 0.08 0.28 1.15 -0.75 4.18 4.93 2k31A9 ILE 275 HB 0.30 0.00 -0.04 -0.04 1.89 2.11 2k31A9 ILE 275 HG12 -0.02 0.02 0.18 -0.04 1.49 1.63 2k31A9 ILE 275 HG13 0.13 0.04 -0.02 -0.04 1.21 1.31 2k31A9 ILE 275 HG23 0.14 -0.01 -0.10 -0.04 0.93 0.92 2k31A9 ILE 275 HD13 0.09 -0.01 -0.13 -0.04 0.88 0.79 2k31A9 ASN 276 H 0.08 0.56 0.27 -0.55 8.53 8.90 2k31A9 ASN 276 HA 0.06 0.07 0.87 -0.75 4.76 5.00 2k31A9 ASN 276 HB2 -0.04 -0.18 -0.06 -0.04 2.88 2.56 2k31A9 ASN 276 HB3 0.01 0.11 0.13 -0.04 2.79 3.00 2k31A9 ASN 276 HD21 -0.01 0.14 -0.01 -0.04 7.03 7.12 2k31A9 ASN 276 HD22 0.00 -0.01 -0.27 -0.04 7.74 7.42 2k31A9 LYS 277 H 0.12 0.17 0.13 -0.55 8.42 8.29 2k31A9 LYS 277 HA 0.00 -0.12 0.75 -0.75 4.32 4.20 2k31A9 LYS 277 HB2 -0.02 0.10 0.06 -0.04 1.87 1.96 2k31A9 LYS 277 HB3 -0.03 -0.04 0.19 -0.04 1.79 1.87 2k31A9 LYS 277 HG2 0.18 -0.06 0.16 -0.04 1.46 1.71 2k31A9 LYS 277 HG3 0.05 0.04 0.14 -0.04 1.46 1.65 2k31A9 LYS 277 HD2 -0.00 0.02 0.02 -0.04 1.69 1.69 2k31A9 LYS 277 HD3 -0.02 0.04 0.06 -0.04 1.68 1.71 2k31A9 LYS 277 HE2 0.13 0.02 0.03 -0.04 2.99 3.13 2k31A9 LYS 277 HE3 0.20 -0.01 0.04 -0.04 2.99 3.18 2k31A9 LYS 278 H -0.04 0.16 0.27 -0.55 8.42 8.26 2k31A9 LYS 278 HA -0.03 0.16 0.87 -0.75 4.32 4.57 2k31A9 LYS 278 HB2 -0.10 0.02 0.02 -0.04 1.87 1.77 2k31A9 LYS 278 HB3 -0.07 0.07 -0.02 -0.04 1.79 1.73 2k31A9 LYS 278 HG2 -0.03 0.01 -0.02 -0.04 1.46 1.37 2k31A9 LYS 278 HG3 -0.04 -0.04 -0.44 -0.04 1.46 0.89 2k31A9 LYS 278 HD2 -0.11 0.01 -0.03 -0.04 1.69 1.52 2k31A9 LYS 278 HD3 -0.05 0.01 -0.03 -0.04 1.68 1.56 2k31A9 LYS 278 HE2 -0.06 0.02 -0.04 -0.04 2.99 2.86 2k31A9 LYS 278 HE3 -0.19 -0.02 -0.01 -0.04 2.99 2.72 2k31A9 SER 279 H -0.03 0.15 0.14 -0.55 8.46 8.18 2k31A9 SER 279 HA -0.03 0.13 0.75 -0.75 4.49 4.58 2k31A9 SER 279 HB2 -0.02 -0.00 0.13 -0.04 3.95 4.02 2k31A9 SER 279 HB3 -0.02 0.01 0.02 -0.04 3.93 3.89 2k31A9 GLY 280 H -0.03 0.27 0.20 -0.55 8.43 8.32 2k31A9 GLY 280 HA2 -0.03 0.00 0.40 -0.51 4.01 3.87 2k31A9 GLY 280 HA3 -0.04 0.16 0.28 -0.51 4.01 3.89 2k31A9 ASN 281 H -0.03 0.11 0.15 -0.55 8.53 8.22 2k31A9 ASN 281 HA -0.02 0.20 0.82 -0.75 4.76 5.00 2k31A9 ASN 281 HB2 -0.02 -0.02 0.15 -0.04 2.88 2.94 2k31A9 ASN 281 HB3 -0.02 0.02 0.03 -0.04 2.79 2.78 2k31A9 ASN 281 HD21 -0.02 0.01 0.04 -0.04 7.03 7.02 2k31A9 ASN 281 HD22 -0.02 0.00 -0.01 -0.04 7.74 7.67 2k31A9 GLY 282 H -0.03 0.09 0.13 -0.55 8.43 8.08 2k31A9 GLY 282 HA2 -0.02 0.13 0.77 -0.51 4.01 4.37 2k31A9 GLY 282 HA3 -0.02 0.02 0.28 -0.51 4.01 3.78 2k31A9 GLY 283 H -0.02 0.11 0.01 -0.55 8.43 7.98 2k31A9 GLY 283 HA2 -0.02 -0.07 0.36 -0.51 4.01 3.77 2k31A9 GLY 283 HA3 -0.03 0.22 0.76 -0.51 4.01 4.44 2k31A9 THR 284 H -0.01 0.05 0.12 -0.55 8.28 7.89 2k31A9 THR 284 HA -0.14 0.23 0.65 -0.75 4.39 4.38 2k31A9 THR 284 HB 0.16 -0.05 0.04 -0.04 4.32 4.44 2k31A9 THR 284 HG23 0.02 0.04 0.04 -0.04 1.22 1.29 2k31A9 PHE 285 H 0.10 0.08 0.13 -0.55 8.34 8.10 2k31A9 PHE 285 HA -0.03 0.23 0.76 -0.75 4.62 4.83 2k31A9 PHE 285 HB2 -0.07 -0.06 -0.04 -0.04 3.15 2.93 2k31A9 PHE 285 HB3 -0.07 0.05 -0.01 -0.04 3.06 2.98 2k31A9 PHE 285 HD2 -0.07 -0.09 -0.15 -0.04 7.28 6.93 2k31A9 PHE 285 HE2 -0.07 0.00 -0.13 -0.04 7.38 7.14 2k31A9 PHE 285 HZ -0.07 0.00 -0.10 -0.04 7.32 7.11 2k31A9 THR 286 H 0.16 0.16 0.13 -0.55 8.28 8.17 2k31A9 THR 286 HA 0.05 0.25 0.80 -0.75 4.39 4.74 2k31A9 THR 286 HB 0.06 -0.21 0.07 -0.04 4.32 4.20 2k31A9 THR 286 HG23 0.02 -0.00 0.11 -0.04 1.22 1.31 2k31A9 GLU 287 H 0.03 0.23 0.18 -0.55 8.60 8.49 2k31A9 GLU 287 HA 0.02 0.16 0.49 -0.75 4.29 4.21 2k31A9 GLU 287 HB2 0.02 0.03 0.14 -0.04 2.09 2.24 2k31A9 GLU 287 HB3 0.02 0.04 0.02 -0.04 1.99 2.03 2k31A9 GLU 287 HG2 0.01 0.00 0.07 -0.04 2.34 2.38 2k31A9 GLU 287 HG3 0.01 0.03 0.06 -0.04 2.34 2.39 2k31A9 LYS 288 H 0.05 0.05 -0.11 -0.55 8.42 7.85 2k31A9 LYS 288 HA 0.05 0.18 0.56 -0.75 4.32 4.36 2k31A9 LYS 288 HB2 0.05 -0.02 0.06 -0.04 1.87 1.91 2k31A9 LYS 288 HB3 0.05 0.09 0.01 -0.04 1.79 1.90 2k31A9 LYS 288 HG2 0.03 -0.08 -0.02 -0.04 1.46 1.35 2k31A9 LYS 288 HG3 0.03 0.06 0.02 -0.04 1.46 1.52 2k31A9 LYS 288 HD2 0.03 -0.00 0.04 -0.04 1.69 1.72 2k31A9 LYS 288 HD3 0.02 0.02 -0.01 -0.04 1.68 1.68 2k31A9 LYS 288 HE2 0.03 0.01 -0.00 -0.04 2.99 2.99 2k31A9 LYS 288 HE3 0.02 0.03 -0.00 -0.04 2.99 3.00 2k31A9 ASP 289 H 0.09 0.04 -0.28 -0.55 8.40 7.70 2k31A9 ASP 289 HA 0.16 0.17 0.49 -0.75 4.63 4.70 2k31A9 ASP 289 HB2 0.19 -0.04 0.09 -0.04 2.71 2.91 2k31A9 ASP 289 HB3 0.27 0.09 0.05 -0.04 2.70 3.07 2k31A9 GLU 290 H 0.06 0.17 -0.39 -0.55 8.60 7.90 2k31A9 GLU 290 HA -0.07 0.11 0.46 -0.75 4.29 4.03 2k31A9 GLU 290 HB2 -0.00 0.09 0.05 -0.04 2.09 2.19 2k31A9 GLU 290 HB3 -0.05 0.02 -0.01 -0.04 1.99 1.92 2k31A9 GLU 290 HG2 -0.22 -0.02 -0.07 -0.04 2.34 2.00 2k31A9 GLU 290 HG3 -0.04 0.15 -0.02 -0.04 2.34 2.39 2k31A9 LYS 291 H 0.07 0.20 -0.35 -0.55 8.42 7.79 2k31A9 LYS 291 HA 0.06 0.12 0.52 -0.75 4.32 4.26 2k31A9 LYS 291 HB2 0.06 0.10 0.04 -0.04 1.87 2.03 2k31A9 LYS 291 HB3 0.04 0.00 0.07 -0.04 1.79 1.86 2k31A9 LYS 291 HG2 0.04 0.16 0.13 -0.04 1.46 1.75 2k31A9 LYS 291 HG3 0.03 -0.01 0.06 -0.04 1.46 1.51 2k31A9 LYS 291 HD2 0.03 -0.02 -0.00 -0.04 1.69 1.65 2k31A9 LYS 291 HD3 0.02 0.02 -0.00 -0.04 1.68 1.67 2k31A9 LYS 291 HE2 0.02 -0.00 0.01 -0.04 2.99 2.98 2k31A9 LYS 291 HE3 0.02 -0.01 0.01 -0.04 2.99 2.98 2k31A9 ASP 292 H 0.15 0.21 -0.34 -0.55 8.40 7.87 2k31A9 ASP 292 HA 0.12 0.10 0.47 -0.75 4.63 4.57 2k31A9 ASP 292 HB2 0.17 0.10 0.05 -0.04 2.71 2.99 2k31A9 ASP 292 HB3 0.13 -0.01 0.02 -0.04 2.70 2.80 2k31A9 PHE 293 H 0.30 0.18 -0.51 -0.55 8.34 7.76 2k31A9 PHE 293 HA 0.02 0.10 0.49 -0.75 4.62 4.48 2k31A9 PHE 293 HB2 -0.02 0.11 0.08 -0.04 3.15 3.28 2k31A9 PHE 293 HB3 -0.02 0.01 -0.11 -0.04 3.06 2.90 2k31A9 PHE 293 HD2 0.00 0.12 -0.04 -0.04 7.28 7.32 2k31A9 PHE 293 HE2 0.08 0.01 -0.07 -0.04 7.38 7.36 2k31A9 PHE 293 HZ 0.10 0.02 -0.09 -0.04 7.32 7.30 2k31A9 ALA 294 H 0.16 0.26 -0.16 -0.55 8.40 8.11 2k31A9 ALA 294 HA 0.08 0.12 0.47 -0.75 4.34 4.26 2k31A9 ALA 294 HB3 0.05 0.05 0.07 -0.04 1.41 1.54 2k31A9 GLU 295 H 0.09 0.21 -0.37 -0.55 8.60 7.99 2k31A9 GLU 295 HA 0.02 0.09 0.44 -0.75 4.29 4.08 2k31A9 GLU 295 HB2 0.03 0.06 0.07 -0.04 2.09 2.21 2k31A9 GLU 295 HB3 -0.09 -0.01 -0.01 -0.04 1.99 1.83 2k31A9 GLU 295 HG2 0.01 -0.04 0.03 -0.04 2.34 2.30 2k31A9 GLU 295 HG3 0.04 0.33 0.13 -0.04 2.34 2.80 2k31A9 TYR 296 H 0.16 0.25 -0.34 -0.55 8.29 7.80 2k31A9 TYR 296 HA -0.06 0.09 0.51 -0.75 4.56 4.34 2k31A9 TYR 296 HB2 -0.20 0.13 0.09 -0.04 3.06 3.04 2k31A9 TYR 296 HB3 -0.23 -0.02 -0.07 -0.04 2.98 2.62 2k31A9 TYR 296 HD2 -0.14 0.18 0.06 -0.04 7.15 7.21 2k31A9 TYR 296 HE2 -0.11 -0.01 -0.01 -0.04 6.85 6.67 2k31A9 LEU 297 H 0.06 0.27 -0.26 -0.55 8.37 7.90 2k31A9 LEU 297 HA 0.03 0.06 0.49 -0.75 4.35 4.18 2k31A9 LEU 297 HB2 0.04 0.10 -0.00 -0.04 1.64 1.74 2k31A9 LEU 297 HB3 0.05 -0.03 0.03 -0.04 1.64 1.64 2k31A9 LEU 297 HG 0.01 0.19 0.09 -0.04 1.64 1.90 2k31A9 LEU 297 HD13 0.11 -0.03 -0.17 -0.04 0.93 0.80 2k31A9 LEU 297 HD23 -0.05 -0.02 -0.10 -0.04 0.89 0.67 2k31A9 ALA 298 H 0.04 0.29 -0.34 -0.55 8.40 7.85 2k31A9 ALA 298 HA -0.07 0.10 0.44 -0.75 4.34 4.05 2k31A9 ALA 298 HB3 0.02 0.05 0.09 -0.04 1.41 1.54 2k31A9 PHE 299 H 0.16 0.22 -0.27 -0.55 8.34 7.90 2k31A9 PHE 299 HA 0.09 0.11 0.57 -0.75 4.62 4.63 2k31A9 PHE 299 HB2 -0.03 0.04 0.08 -0.04 3.15 3.20 2k31A9 PHE 299 HB3 -0.04 0.03 0.05 -0.04 3.06 3.05 2k31A9 PHE 299 HD2 -0.00 0.01 -0.12 -0.04 7.28 7.12 2k31A9 PHE 299 HE2 -0.02 -0.02 -0.02 -0.04 7.38 7.28 2k31A9 PHE 299 HZ -0.02 -0.02 -0.01 -0.04 7.32 7.24 2k31A9 CYS 300 H 0.16 0.28 -0.12 -0.55 8.50 8.28 2k31A9 CYS 300 HA 0.14 0.09 0.45 -0.75 4.58 4.50 2k31A9 CYS 300 HB2 0.13 -0.01 0.11 -0.04 2.97 3.15 2k31A9 CYS 300 HB3 0.08 0.04 0.07 -0.04 2.97 3.12 2k31A9 GLY 301 H 0.05 0.29 -0.38 -0.55 8.43 7.84 2k31A9 GLY 301 HA2 0.06 -0.11 0.25 -0.51 4.01 3.70 2k31A9 GLY 301 HA3 0.02 0.24 0.24 -0.51 4.01 4.00 2k31A9 GLU 302 H -0.01 0.20 -0.69 -0.55 8.60 7.56 2k31A9 GLU 302 HA 0.00 0.11 0.39 -0.75 4.29 4.04 2k31A9 GLU 302 HB2 -0.06 0.14 0.04 -0.04 2.09 2.16 2k31A9 GLU 302 HB3 -0.02 -0.02 0.06 -0.04 1.99 1.96 2k31A9 GLU 302 HG2 0.01 -0.04 -0.03 -0.04 2.34 2.24 2k31A9 GLU 302 HG3 0.07 0.10 0.07 -0.04 2.34 2.55