============================================================================= 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 14 1.000 -0.608 3.610 1.174 -99.200 -91.000 TYR 17 0.840 3.163 7.567 2.786 -99.200 -91.000 PHE 21 1.000 1.558 11.982 -0.365 -99.200 -91.000 TYR 22 0.840 -4.467 16.512 3.665 -99.200 -91.000 HIS 79 0.900 3.057 -15.792 13.542 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k1cA17 THR 148 H 0.01 0.14 0.01 -0.55 8.28 7.89 2k1cA17 THR 148 HA 0.01 -0.04 0.20 -0.75 4.39 3.80 2k1cA17 THR 148 HB 0.02 -0.01 0.05 -0.04 4.32 4.34 2k1cA17 THR 148 HG23 0.01 0.00 0.02 -0.04 1.22 1.21 2k1cA17 SER 149 H 0.00 0.12 0.09 -0.55 8.46 8.12 2k1cA17 SER 149 HA 0.00 0.09 0.48 -0.75 4.49 4.30 2k1cA17 SER 149 HB2 -0.01 0.02 0.03 -0.04 3.95 3.95 2k1cA17 SER 149 HB3 -0.02 0.02 0.10 -0.04 3.93 3.99 2k1cA17 ILE 150 H 0.00 0.18 0.09 -0.55 8.25 7.97 2k1cA17 ILE 150 HA 0.04 0.03 0.34 -0.75 4.18 3.83 2k1cA17 ILE 150 HB -0.01 0.01 -0.15 -0.04 1.89 1.69 2k1cA17 ILE 150 HG12 0.07 -0.01 -0.05 -0.04 1.49 1.46 2k1cA17 ILE 150 HG13 0.19 0.08 -0.07 -0.04 1.21 1.37 2k1cA17 ILE 150 HG23 0.05 0.07 -0.15 -0.04 0.93 0.86 2k1cA17 ILE 150 HD13 0.02 -0.02 0.05 -0.04 0.88 0.88 2k1cA17 LEU 151 H 0.04 0.87 -0.43 -0.55 8.37 8.31 2k1cA17 LEU 151 HA 0.07 0.11 0.38 -0.75 4.35 4.16 2k1cA17 LEU 151 HB2 0.04 -0.02 0.02 -0.04 1.64 1.65 2k1cA17 LEU 151 HB3 0.03 0.11 -0.08 -0.04 1.64 1.67 2k1cA17 LEU 151 HG 0.03 0.01 -0.10 -0.04 1.64 1.54 2k1cA17 LEU 151 HD13 0.04 0.01 -0.00 -0.04 0.93 0.93 2k1cA17 LEU 151 HD23 0.02 -0.02 -0.04 -0.04 0.89 0.82 2k1cA17 ASP 152 H 0.04 -0.00 -0.55 -0.55 8.40 7.34 2k1cA17 ASP 152 HA 0.04 0.11 0.41 -0.75 4.63 4.43 2k1cA17 ASP 152 HB2 0.02 0.06 0.01 -0.04 2.71 2.76 2k1cA17 ASP 152 HB3 0.03 -0.13 -0.02 -0.04 2.70 2.54 2k1cA17 ILE 153 H 0.08 0.16 -0.50 -0.55 8.25 7.44 2k1cA17 ILE 153 HA 0.11 0.05 0.46 -0.75 4.18 4.04 2k1cA17 ILE 153 HB 0.19 0.12 0.18 -0.04 1.89 2.34 2k1cA17 ILE 153 HG12 0.05 -0.16 0.01 -0.04 1.49 1.34 2k1cA17 ILE 153 HG13 0.02 0.02 -0.05 -0.04 1.21 1.16 2k1cA17 ILE 153 HG23 0.12 -0.02 -0.22 -0.04 0.93 0.77 2k1cA17 ILE 153 HD13 0.03 0.00 -0.14 -0.04 0.88 0.72 2k1cA17 ARG 154 H 0.11 0.28 0.23 -0.55 8.46 8.53 2k1cA17 ARG 154 HA 0.11 0.30 0.97 -0.75 4.34 4.96 2k1cA17 ARG 154 HB2 0.04 -0.07 0.00 -0.04 1.90 1.83 2k1cA17 ARG 154 HB3 -0.00 0.04 0.07 -0.04 1.80 1.87 2k1cA17 ARG 154 HG2 0.05 0.03 -0.14 -0.04 1.67 1.57 2k1cA17 ARG 154 HG3 0.06 0.05 -0.38 -0.04 1.67 1.35 2k1cA17 ARG 154 HD2 0.02 -0.08 -0.03 -0.04 3.22 3.10 2k1cA17 ARG 154 HD3 0.01 -0.02 -0.03 -0.04 3.22 3.14 2k1cA17 GLN 155 H -0.22 0.70 0.31 -0.55 8.47 8.72 2k1cA17 GLN 155 HA -0.03 -0.06 0.52 -0.75 4.36 4.04 2k1cA17 GLN 155 HB2 -0.86 0.04 0.18 -0.04 2.15 1.47 2k1cA17 GLN 155 HB3 -0.23 -0.12 0.26 -0.04 2.02 1.89 2k1cA17 GLN 155 HG2 -0.05 0.32 -0.05 -0.04 2.40 2.58 2k1cA17 GLN 155 HG3 -0.05 -0.09 0.05 -0.04 2.39 2.26 2k1cA17 GLN 155 HE21 0.17 0.28 -0.04 -0.04 6.97 7.34 2k1cA17 GLN 155 HE22 0.13 -0.11 0.03 -0.04 7.69 7.69 2k1cA17 GLY 156 H 0.05 0.02 0.18 -0.55 8.43 8.13 2k1cA17 GLY 156 HA2 0.02 0.17 0.52 -0.51 4.01 4.20 2k1cA17 GLY 156 HA3 0.03 -0.04 0.34 -0.51 4.01 3.84 2k1cA17 PRO 157 HA -0.00 0.10 0.25 -0.51 4.44 4.27 2k1cA17 PRO 157 HB2 0.00 0.06 0.03 -0.04 2.28 2.33 2k1cA17 PRO 157 HB3 0.00 0.06 0.12 -0.04 2.02 2.16 2k1cA17 PRO 157 HG2 0.01 -0.07 0.08 -0.04 2.03 2.01 2k1cA17 PRO 157 HG3 0.01 0.09 0.09 -0.04 2.03 2.17 2k1cA17 PRO 157 HD2 0.02 0.07 0.18 -0.04 3.68 3.91 2k1cA17 PRO 157 HD3 0.01 0.19 0.21 -0.04 3.65 4.02 2k1cA17 LYS 158 H 0.01 0.11 -0.12 -0.55 8.42 7.86 2k1cA17 LYS 158 HA 0.01 0.22 0.70 -0.75 4.32 4.49 2k1cA17 LYS 158 HB2 0.01 -0.05 0.07 -0.04 1.87 1.87 2k1cA17 LYS 158 HB3 0.01 0.07 0.15 -0.04 1.79 1.97 2k1cA17 LYS 158 HG2 0.00 0.09 -0.00 -0.04 1.46 1.50 2k1cA17 LYS 158 HG3 0.00 -0.10 -0.34 -0.04 1.46 0.98 2k1cA17 LYS 158 HD2 0.01 0.06 -0.00 -0.04 1.69 1.72 2k1cA17 LYS 158 HD3 0.01 -0.00 -0.03 -0.04 1.68 1.61 2k1cA17 LYS 158 HE2 0.01 -0.03 -0.04 -0.04 2.99 2.89 2k1cA17 LYS 158 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.95 2k1cA17 GLU 159 H 0.02 0.35 -0.55 -0.55 8.60 7.87 2k1cA17 GLU 159 HA 0.04 0.12 0.44 -0.75 4.29 4.13 2k1cA17 GLU 159 HB2 0.04 -0.14 0.02 -0.04 2.09 1.97 2k1cA17 GLU 159 HB3 0.06 -0.01 0.06 -0.04 1.99 2.06 2k1cA17 GLU 159 HG2 0.08 0.08 -0.05 -0.04 2.34 2.41 2k1cA17 GLU 159 HG3 0.05 0.03 0.04 -0.04 2.34 2.42 2k1cA17 PRO 160 HA 0.10 0.16 0.49 -0.51 4.44 4.67 2k1cA17 PRO 160 HB2 0.07 -0.21 0.05 -0.04 2.28 2.16 2k1cA17 PRO 160 HB3 0.06 0.19 0.18 -0.04 2.02 2.41 2k1cA17 PRO 160 HG2 0.06 -0.08 0.15 -0.04 2.03 2.11 2k1cA17 PRO 160 HG3 0.04 0.12 0.13 -0.04 2.03 2.28 2k1cA17 PRO 160 HD2 0.05 0.02 0.27 -0.04 3.68 3.98 2k1cA17 PRO 160 HD3 0.04 0.31 0.26 -0.04 3.65 4.22 2k1cA17 PHE 161 H 0.23 0.26 0.22 -0.55 8.34 8.51 2k1cA17 PHE 161 HA 0.11 0.13 0.28 -0.75 4.62 4.39 2k1cA17 PHE 161 HB2 0.03 0.10 0.17 -0.04 3.15 3.40 2k1cA17 PHE 161 HB3 0.05 -0.00 0.07 -0.04 3.06 3.14 2k1cA17 PHE 161 HD2 0.02 0.01 -0.04 -0.04 7.28 7.22 2k1cA17 PHE 161 HE2 -0.04 0.07 -0.04 -0.04 7.38 7.33 2k1cA17 PHE 161 HZ 0.02 0.03 -0.13 -0.04 7.32 7.19 2k1cA17 ARG 162 H 0.15 0.14 -0.15 -0.55 8.46 8.05 2k1cA17 ARG 162 HA -0.02 0.09 0.47 -0.75 4.34 4.12 2k1cA17 ARG 162 HB2 0.06 0.02 0.03 -0.04 1.90 1.97 2k1cA17 ARG 162 HB3 0.02 0.04 -0.00 -0.04 1.80 1.82 2k1cA17 ARG 162 HG2 0.05 0.00 0.01 -0.04 1.67 1.68 2k1cA17 ARG 162 HG3 0.10 -0.01 0.02 -0.04 1.67 1.75 2k1cA17 ARG 162 HD2 0.04 0.05 -0.01 -0.04 3.22 3.26 2k1cA17 ARG 162 HD3 0.02 0.01 -0.02 -0.04 3.22 3.19 2k1cA17 ASP 163 H 0.07 0.16 -0.39 -0.55 8.40 7.69 2k1cA17 ASP 163 HA 0.03 0.08 0.50 -0.75 4.63 4.48 2k1cA17 ASP 163 HB2 0.05 -0.04 0.10 -0.04 2.71 2.78 2k1cA17 ASP 163 HB3 0.08 0.13 0.07 -0.04 2.70 2.93 2k1cA17 TYR 164 H 0.13 0.49 -0.15 -0.55 8.29 8.21 2k1cA17 TYR 164 HA -0.01 0.07 0.42 -0.75 4.56 4.29 2k1cA17 TYR 164 HB2 -0.01 -0.05 0.05 -0.04 3.06 3.01 2k1cA17 TYR 164 HB3 -0.16 0.11 0.16 -0.04 2.98 3.05 2k1cA17 TYR 164 HD2 -0.41 0.02 -0.16 -0.04 7.15 6.55 2k1cA17 TYR 164 HE2 -0.25 0.12 -0.21 -0.04 6.85 6.46 2k1cA17 VAL 165 H -0.19 0.70 -0.04 -0.55 8.24 8.17 2k1cA17 VAL 165 HA -0.41 0.01 0.31 -0.75 4.13 3.28 2k1cA17 VAL 165 HB -0.15 0.05 0.10 -0.04 2.12 2.08 2k1cA17 VAL 165 HG13 0.00 -0.02 -0.09 -0.04 0.97 0.82 2k1cA17 VAL 165 HG23 -0.51 0.08 0.02 -0.04 0.95 0.50 2k1cA17 ASP 166 H -0.06 0.39 -0.54 -0.55 8.40 7.64 2k1cA17 ASP 166 HA 0.05 -0.01 0.38 -0.75 4.63 4.30 2k1cA17 ASP 166 HB2 0.00 0.09 0.15 -0.04 2.71 2.92 2k1cA17 ASP 166 HB3 0.00 0.21 0.15 -0.04 2.70 3.02 2k1cA17 ARG 167 H -0.05 0.43 -0.23 -0.55 8.46 8.06 2k1cA17 ARG 167 HA -0.03 0.05 0.52 -0.75 4.34 4.12 2k1cA17 ARG 167 HB2 -0.01 0.13 0.10 -0.04 1.90 2.08 2k1cA17 ARG 167 HB3 -0.00 -0.05 0.03 -0.04 1.80 1.73 2k1cA17 ARG 167 HG2 0.01 -0.05 0.01 -0.04 1.67 1.59 2k1cA17 ARG 167 HG3 0.01 0.21 0.12 -0.04 1.67 1.96 2k1cA17 ARG 167 HD2 0.04 -0.02 0.00 -0.04 3.22 3.19 2k1cA17 ARG 167 HD3 0.03 -0.04 -0.00 -0.04 3.22 3.17 2k1cA17 PHE 168 H -0.15 0.67 -0.01 -0.55 8.34 8.29 2k1cA17 PHE 168 HA -0.18 0.04 0.39 -0.75 4.62 4.12 2k1cA17 PHE 168 HB2 -0.93 0.10 -0.03 -0.04 3.15 2.25 2k1cA17 PHE 168 HB3 -0.55 -0.04 0.14 -0.04 3.06 2.57 2k1cA17 PHE 168 HD2 -0.13 0.04 -0.02 -0.04 7.28 7.13 2k1cA17 PHE 168 HE2 0.00 -0.01 -0.07 -0.04 7.38 7.26 2k1cA17 PHE 168 HZ 0.02 -0.06 -0.03 -0.04 7.32 7.20 2k1cA17 TYR 169 H 0.01 0.83 -0.08 -0.55 8.29 8.50 2k1cA17 TYR 169 HA -0.46 -0.03 0.40 -0.75 4.56 3.72 2k1cA17 TYR 169 HB2 -0.12 -0.07 0.08 -0.04 3.06 2.91 2k1cA17 TYR 169 HB3 -0.11 0.23 0.15 -0.04 2.98 3.21 2k1cA17 TYR 169 HD2 -0.10 0.04 0.01 -0.04 7.15 7.05 2k1cA17 TYR 169 HE2 -0.06 -0.01 -0.03 -0.04 6.85 6.72 2k1cA17 LYS 170 H -0.14 0.36 -0.35 -0.55 8.42 7.73 2k1cA17 LYS 170 HA -0.60 0.02 0.32 -0.75 4.32 3.31 2k1cA17 LYS 170 HB2 -0.11 0.09 0.22 -0.04 1.87 2.03 2k1cA17 LYS 170 HB3 -0.14 -0.05 0.04 -0.04 1.79 1.59 2k1cA17 LYS 170 HG2 -0.17 -0.07 0.04 -0.04 1.46 1.22 2k1cA17 LYS 170 HG3 0.02 0.20 0.13 -0.04 1.46 1.78 2k1cA17 LYS 170 HD2 -0.04 -0.04 0.01 -0.04 1.69 1.58 2k1cA17 LYS 170 HD3 0.02 -0.05 0.01 -0.04 1.68 1.62 2k1cA17 LYS 170 HE2 0.01 0.13 -0.17 -0.04 2.99 2.93 2k1cA17 LYS 170 HE3 -0.03 -0.03 -0.03 -0.04 2.99 2.87 2k1cA17 THR 171 H -0.19 0.61 -0.14 -0.55 8.28 8.01 2k1cA17 THR 171 HA -0.13 0.11 0.71 -0.75 4.39 4.33 2k1cA17 THR 171 HB -0.08 0.10 0.15 -0.04 4.32 4.45 2k1cA17 THR 171 HG23 -0.04 -0.03 0.00 -0.04 1.22 1.11 2k1cA17 LEU 172 H -0.34 0.71 0.05 -0.55 8.37 8.26 2k1cA17 LEU 172 HA -0.17 -0.01 0.43 -0.75 4.35 3.84 2k1cA17 LEU 172 HB2 -0.71 0.12 0.13 -0.04 1.64 1.14 2k1cA17 LEU 172 HB3 -0.51 0.00 0.10 -0.04 1.64 1.19 2k1cA17 LEU 172 HG -0.33 -0.02 -0.04 -0.04 1.64 1.21 2k1cA17 LEU 172 HD13 -0.13 -0.01 -0.15 -0.04 0.93 0.60 2k1cA17 LEU 172 HD23 -0.06 -0.01 0.00 -0.04 0.89 0.78 2k1cA17 ARG 173 H -0.35 0.66 -0.03 -0.55 8.46 8.18 2k1cA17 ARG 173 HA -0.14 0.00 0.48 -0.75 4.34 3.93 2k1cA17 ARG 173 HB2 -0.19 -0.08 0.10 -0.04 1.90 1.69 2k1cA17 ARG 173 HB3 -0.43 0.02 0.14 -0.04 1.80 1.48 2k1cA17 ARG 173 HG2 -0.50 0.13 0.10 -0.04 1.67 1.36 2k1cA17 ARG 173 HG3 -0.26 0.01 -0.26 -0.04 1.67 1.13 2k1cA17 ARG 173 HD2 -0.27 -0.07 -0.02 -0.04 3.22 2.81 2k1cA17 ARG 173 HD3 -1.21 -0.04 -0.07 -0.04 3.22 1.86 2k1cA17 ALA 174 H -0.18 0.15 -0.86 -0.55 8.40 6.96 2k1cA17 ALA 174 HA -0.10 0.04 0.43 -0.75 4.34 3.96 2k1cA17 ALA 174 HB3 -0.10 0.04 0.15 -0.04 1.41 1.46 2k1cA17 GLU 175 H -0.10 0.36 -0.39 -0.55 8.60 7.92 2k1cA17 GLU 175 HA -0.04 0.00 0.63 -0.75 4.29 4.13 2k1cA17 GLU 175 HB2 -0.07 0.28 0.16 -0.04 2.09 2.42 2k1cA17 GLU 175 HB3 -0.03 -0.08 -0.07 -0.04 1.99 1.76 2k1cA17 GLU 175 HG2 -0.06 0.11 -0.02 -0.04 2.34 2.33 2k1cA17 GLU 175 HG3 -0.03 -0.04 -0.06 -0.04 2.34 2.16 2k1cA17 GLN 176 H -0.03 0.10 0.10 -0.55 8.47 8.09 2k1cA17 GLN 176 HA -0.03 0.15 0.42 -0.75 4.36 4.15 2k1cA17 GLN 176 HB2 -0.01 -0.04 0.21 -0.04 2.15 2.27 2k1cA17 GLN 176 HB3 -0.01 -0.02 0.16 -0.04 2.02 2.10 2k1cA17 GLN 176 HG2 -0.02 0.05 0.03 -0.04 2.40 2.41 2k1cA17 GLN 176 HG3 -0.02 0.02 0.10 -0.04 2.39 2.44 2k1cA17 GLN 176 HE21 -0.01 0.01 0.02 -0.04 6.97 6.95 2k1cA17 GLN 176 HE22 -0.01 -0.02 0.02 -0.04 7.69 7.65 2k1cA17 ALA 177 H -0.03 0.88 0.12 -0.55 8.40 8.83 2k1cA17 ALA 177 HA -0.01 0.09 0.85 -0.75 4.34 4.52 2k1cA17 ALA 177 HB3 -0.02 0.01 -0.14 -0.04 1.41 1.23 2k1cA17 SER 178 H -0.01 0.13 0.14 -0.55 8.46 8.18 2k1cA17 SER 178 HA -0.01 0.20 0.71 -0.75 4.49 4.63 2k1cA17 SER 178 HB2 -0.00 -0.11 0.15 -0.04 3.95 3.95 2k1cA17 SER 178 HB3 -0.00 0.00 0.14 -0.04 3.93 4.03 2k1cA17 GLN 179 H -0.00 0.23 0.21 -0.55 8.47 8.36 2k1cA17 GLN 179 HA -0.00 0.14 0.26 -0.75 4.36 4.01 2k1cA17 GLN 179 HB2 0.01 -0.02 0.13 -0.04 2.15 2.23 2k1cA17 GLN 179 HB3 0.01 0.03 0.05 -0.04 2.02 2.07 2k1cA17 GLN 179 HG2 0.02 0.03 0.06 -0.04 2.40 2.47 2k1cA17 GLN 179 HG3 0.00 0.07 0.06 -0.04 2.39 2.48 2k1cA17 GLN 179 HE21 -0.02 0.05 0.08 -0.04 6.97 7.05 2k1cA17 GLN 179 HE22 -0.02 0.04 0.09 -0.04 7.69 7.77 2k1cA17 GLU 180 H 0.00 0.07 -0.24 -0.55 8.60 7.89 2k1cA17 GLU 180 HA 0.01 0.12 0.51 -0.75 4.29 4.18 2k1cA17 GLU 180 HB2 0.01 -0.02 0.02 -0.04 2.09 2.05 2k1cA17 GLU 180 HB3 0.01 0.07 0.03 -0.04 1.99 2.07 2k1cA17 GLU 180 HG2 0.01 0.08 0.03 -0.04 2.34 2.41 2k1cA17 GLU 180 HG3 0.01 0.02 0.03 -0.04 2.34 2.36 2k1cA17 VAL 181 H 0.01 0.11 -0.22 -0.55 8.24 7.59 2k1cA17 VAL 181 HA 0.01 0.09 0.52 -0.75 4.13 4.00 2k1cA17 VAL 181 HB 0.00 0.11 0.11 -0.04 2.12 2.30 2k1cA17 VAL 181 HG13 0.01 0.01 -0.04 -0.04 0.97 0.91 2k1cA17 VAL 181 HG23 0.00 -0.01 0.06 -0.04 0.95 0.96 2k1cA17 LYS 182 H 0.00 0.62 -0.12 -0.55 8.42 8.37 2k1cA17 LYS 182 HA 0.01 0.03 0.33 -0.75 4.32 3.93 2k1cA17 LYS 182 HB2 -0.00 0.00 0.10 -0.04 1.87 1.93 2k1cA17 LYS 182 HB3 -0.02 -0.02 -0.07 -0.04 1.79 1.64 2k1cA17 LYS 182 HG2 -0.04 0.01 -0.11 -0.04 1.46 1.28 2k1cA17 LYS 182 HG3 -0.02 0.03 -0.35 -0.04 1.46 1.08 2k1cA17 LYS 182 HD2 -0.02 -0.13 -0.27 -0.04 1.69 1.23 2k1cA17 LYS 182 HD3 -0.05 -0.07 -0.12 -0.04 1.68 1.40 2k1cA17 LYS 182 HE2 -0.08 0.30 0.03 -0.04 2.99 3.20 2k1cA17 LYS 182 HE3 -0.04 -0.17 0.02 -0.04 2.99 2.76 2k1cA17 ASN 183 H 0.02 0.53 -0.33 -0.55 8.53 8.21 2k1cA17 ASN 183 HA 0.05 -0.00 0.45 -0.75 4.76 4.51 2k1cA17 ASN 183 HB2 0.02 0.19 0.23 -0.04 2.88 3.28 2k1cA17 ASN 183 HB3 0.03 -0.01 -0.00 -0.04 2.79 2.76 2k1cA17 ASN 183 HD21 0.02 0.37 0.04 -0.04 7.03 7.42 2k1cA17 ASN 183 HD22 0.02 -0.08 -0.04 -0.04 7.74 7.60 2k1cA17 ALA 184 H 0.03 0.37 -0.13 -0.55 8.40 8.13 2k1cA17 ALA 184 HA 0.04 0.04 0.34 -0.75 4.34 4.00 2k1cA17 ALA 184 HB3 0.02 0.02 0.12 -0.04 1.41 1.54 2k1cA17 ALA 185 H 0.04 0.56 -0.23 -0.55 8.40 8.22 2k1cA17 ALA 185 HA 0.06 0.05 0.48 -0.75 4.34 4.18 2k1cA17 ALA 185 HB3 0.05 0.01 0.05 -0.04 1.41 1.49 2k1cA17 THR 186 H 0.10 0.72 -0.09 -0.55 8.28 8.46 2k1cA17 THR 186 HA 0.38 -0.05 0.32 -0.75 4.39 4.28 2k1cA17 THR 186 HB 0.13 0.18 0.20 -0.04 4.32 4.79 2k1cA17 THR 186 HG23 0.32 -0.04 -0.07 -0.04 1.22 1.39 2k1cA17 GLU 187 H 0.08 0.41 -0.47 -0.55 8.60 8.07 2k1cA17 GLU 187 HA 0.07 -0.03 0.29 -0.75 4.29 3.87 2k1cA17 GLU 187 HB2 0.05 0.15 0.09 -0.04 2.09 2.33 2k1cA17 GLU 187 HB3 0.04 -0.01 0.02 -0.04 1.99 2.00 2k1cA17 GLU 187 HG2 0.05 -0.09 0.04 -0.04 2.34 2.30 2k1cA17 GLU 187 HG3 0.05 0.26 0.14 -0.04 2.34 2.75 2k1cA17 THR 188 H 0.06 0.39 -0.20 -0.55 8.28 7.98 2k1cA17 THR 188 HA 0.03 0.16 0.79 -0.75 4.39 4.62 2k1cA17 THR 188 HB 0.03 0.00 0.05 -0.04 4.32 4.36 2k1cA17 THR 188 HG23 0.05 0.03 0.06 -0.04 1.22 1.32 2k1cA17 LEU 189 H 0.09 0.51 0.00 -0.55 8.37 8.43 2k1cA17 LEU 189 HA 0.06 0.04 0.30 -0.75 4.35 3.99 2k1cA17 LEU 189 HB2 0.31 -0.03 0.03 -0.04 1.64 1.91 2k1cA17 LEU 189 HB3 0.27 0.01 -0.04 -0.04 1.64 1.84 2k1cA17 LEU 189 HG 0.14 0.35 -0.16 -0.04 1.64 1.92 2k1cA17 LEU 189 HD13 0.20 -0.02 -0.15 -0.04 0.93 0.93 2k1cA17 LEU 189 HD23 0.10 -0.01 -0.07 -0.04 0.89 0.86 2k1cA17 LEU 190 H -0.04 0.68 -0.11 -0.55 8.37 8.36 2k1cA17 LEU 190 HA -0.44 0.02 0.24 -0.75 4.35 3.42 2k1cA17 LEU 190 HB2 0.07 -0.07 -0.02 -0.04 1.64 1.58 2k1cA17 LEU 190 HB3 -0.13 -0.04 0.06 -0.04 1.64 1.50 2k1cA17 LEU 190 HG 0.04 0.18 -0.04 -0.04 1.64 1.78 2k1cA17 LEU 190 HD13 0.12 0.02 -0.15 -0.04 0.93 0.88 2k1cA17 LEU 190 HD23 0.10 -0.04 -0.07 -0.04 0.89 0.84 2k1cA17 VAL 191 H 0.01 0.22 -0.38 -0.55 8.24 7.55 2k1cA17 VAL 191 HA 0.02 0.03 0.52 -0.75 4.13 3.96 2k1cA17 VAL 191 HB 0.02 -0.04 -0.01 -0.04 2.12 2.04 2k1cA17 VAL 191 HG13 0.01 0.04 0.04 -0.04 0.97 1.02 2k1cA17 VAL 191 HG23 -0.02 -0.01 -0.13 -0.04 0.95 0.75 2k1cA17 GLN 192 H -0.00 0.42 -0.14 -0.55 8.47 8.21 2k1cA17 GLN 192 HA -0.00 0.01 0.34 -0.75 4.36 3.96 2k1cA17 GLN 192 HB2 0.02 0.10 0.09 -0.04 2.15 2.31 2k1cA17 GLN 192 HB3 0.02 -0.01 0.13 -0.04 2.02 2.12 2k1cA17 GLN 192 HG2 0.02 0.02 -0.15 -0.04 2.40 2.26 2k1cA17 GLN 192 HG3 0.01 -0.03 0.03 -0.04 2.39 2.36 2k1cA17 GLN 192 HE21 0.03 -0.05 -0.05 -0.04 6.97 6.86 2k1cA17 GLN 192 HE22 0.03 0.01 -0.06 -0.04 7.69 7.63 2k1cA17 ASN 193 H -0.02 0.57 -0.14 -0.55 8.53 8.40 2k1cA17 ASN 193 HA -0.01 0.12 0.60 -0.75 4.76 4.73 2k1cA17 ASN 193 HB2 0.10 0.03 0.09 -0.04 2.88 3.06 2k1cA17 ASN 193 HB3 0.11 0.05 0.33 -0.04 2.79 3.24 2k1cA17 ASN 193 HD21 0.18 0.60 0.08 -0.04 7.03 7.84 2k1cA17 ASN 193 HD22 0.12 -0.19 -0.07 -0.04 7.74 7.56 2k1cA17 ALA 194 H -0.08 0.31 -0.87 -0.55 8.40 7.22 2k1cA17 ALA 194 HA -0.34 -0.01 0.85 -0.75 4.34 4.09 2k1cA17 ALA 194 HB3 -0.06 0.07 0.10 -0.04 1.41 1.48 2k1cA17 ASN 195 H -0.12 0.07 0.18 -0.55 8.53 8.12 2k1cA17 ASN 195 HA -0.05 0.25 0.69 -0.75 4.76 4.89 2k1cA17 ASN 195 HB2 -0.05 -0.01 0.15 -0.04 2.88 2.93 2k1cA17 ASN 195 HB3 -0.04 -0.06 0.10 -0.04 2.79 2.75 2k1cA17 ASN 195 HD21 -0.03 0.23 -0.16 -0.04 7.03 7.03 2k1cA17 ASN 195 HD22 -0.02 0.01 -0.28 -0.04 7.74 7.40 2k1cA17 PRO 196 HA -0.04 0.10 0.19 -0.51 4.44 4.18 2k1cA17 PRO 196 HB2 -0.03 0.04 -0.04 -0.04 2.28 2.21 2k1cA17 PRO 196 HB3 -0.02 0.07 0.11 -0.04 2.02 2.14 2k1cA17 PRO 196 HG2 -0.02 0.01 0.10 -0.04 2.03 2.07 2k1cA17 PRO 196 HG3 -0.02 0.08 0.10 -0.04 2.03 2.15 2k1cA17 PRO 196 HD2 -0.03 0.12 0.23 -0.04 3.68 3.96 2k1cA17 PRO 196 HD3 -0.03 0.24 0.24 -0.04 3.65 4.06 2k1cA17 ASP 197 H -0.04 0.15 -0.33 -0.55 8.40 7.63 2k1cA17 ASP 197 HA -0.04 0.08 0.42 -0.75 4.63 4.34 2k1cA17 ASP 197 HB2 -0.04 -0.01 0.09 -0.04 2.71 2.71 2k1cA17 ASP 197 HB3 -0.04 0.04 0.01 -0.04 2.70 2.67 2k1cA17 CYS 198 H -0.08 0.24 -0.03 -0.55 8.50 8.09 2k1cA17 CYS 198 HA -0.17 0.07 0.58 -0.75 4.58 4.31 2k1cA17 CYS 198 HB2 -0.14 0.09 0.11 -0.04 2.97 2.99 2k1cA17 CYS 198 HB3 -0.45 -0.03 0.03 -0.04 2.97 2.48 2k1cA17 LYS 199 H -0.08 0.61 -0.18 -0.55 8.42 8.21 2k1cA17 LYS 199 HA -0.07 0.00 0.24 -0.75 4.32 3.74 2k1cA17 LYS 199 HB2 -0.05 0.17 -0.28 -0.04 1.87 1.67 2k1cA17 LYS 199 HB3 -0.05 -0.07 -0.08 -0.04 1.79 1.55 2k1cA17 LYS 199 HG2 -0.03 -0.05 -0.27 -0.04 1.46 1.07 2k1cA17 LYS 199 HG3 -0.03 -0.00 -0.06 -0.04 1.46 1.33 2k1cA17 LYS 199 HD2 -0.03 -0.09 -0.07 -0.04 1.69 1.47 2k1cA17 LYS 199 HD3 -0.02 -0.05 -0.07 -0.04 1.68 1.50 2k1cA17 LYS 199 HE2 -0.02 0.14 -0.01 -0.04 2.99 3.06 2k1cA17 LYS 199 HE3 -0.04 0.13 -0.10 -0.04 2.99 2.94 2k1cA17 THR 200 H -0.06 0.62 -0.37 -0.55 8.28 7.93 2k1cA17 THR 200 HA -0.04 0.02 0.38 -0.75 4.39 4.00 2k1cA17 THR 200 HB -0.05 0.11 0.12 -0.04 4.32 4.46 2k1cA17 THR 200 HG23 -0.03 -0.02 -0.04 -0.04 1.22 1.09 2k1cA17 ILE 201 H -0.08 0.37 -0.23 -0.55 8.25 7.75 2k1cA17 ILE 201 HA -0.05 0.06 0.51 -0.75 4.18 3.94 2k1cA17 ILE 201 HB -0.14 0.11 0.11 -0.04 1.89 1.92 2k1cA17 ILE 201 HG12 -0.06 -0.02 0.04 -0.04 1.49 1.40 2k1cA17 ILE 201 HG13 -0.08 0.11 0.14 -0.04 1.21 1.34 2k1cA17 ILE 201 HG23 -0.07 -0.03 -0.05 -0.04 0.93 0.74 2k1cA17 ILE 201 HD13 -0.10 0.01 -0.02 -0.04 0.88 0.73 2k1cA17 LEU 202 H -0.10 0.56 -0.08 -0.55 8.37 8.20 2k1cA17 LEU 202 HA -0.05 -0.03 0.38 -0.75 4.35 3.90 2k1cA17 LEU 202 HB2 -0.06 0.08 0.06 -0.04 1.64 1.68 2k1cA17 LEU 202 HB3 -0.01 -0.00 -0.03 -0.04 1.64 1.56 2k1cA17 LEU 202 HG -0.00 -0.05 -0.08 -0.04 1.64 1.47 2k1cA17 LEU 202 HD13 -0.36 0.05 -0.12 -0.04 0.93 0.46 2k1cA17 LEU 202 HD23 0.06 -0.03 -0.25 -0.04 0.89 0.63 2k1cA17 LYS 203 H -0.04 0.48 -0.41 -0.55 8.42 7.90 2k1cA17 LYS 203 HA -0.01 0.06 0.62 -0.75 4.32 4.24 2k1cA17 LYS 203 HB2 -0.02 0.13 0.12 -0.04 1.87 2.06 2k1cA17 LYS 203 HB3 -0.01 -0.05 -0.02 -0.04 1.79 1.66 2k1cA17 LYS 203 HG2 -0.01 -0.05 -0.01 -0.04 1.46 1.35 2k1cA17 LYS 203 HG3 -0.02 0.07 -0.05 -0.04 1.46 1.42 2k1cA17 LYS 203 HD2 -0.02 -0.03 -0.08 -0.04 1.69 1.52 2k1cA17 LYS 203 HD3 -0.02 -0.01 -0.16 -0.04 1.68 1.44 2k1cA17 LYS 203 HE2 -0.01 -0.04 -0.04 -0.04 2.99 2.86 2k1cA17 LYS 203 HE3 -0.01 0.03 -0.03 -0.04 2.99 2.93 2k1cA17 ALA 204 H -0.03 0.24 -0.25 -0.55 8.40 7.81 2k1cA17 ALA 204 HA -0.01 0.05 0.45 -0.75 4.34 4.07 2k1cA17 ALA 204 HB3 -0.02 0.01 0.13 -0.04 1.41 1.49 2k1cA17 LEU 205 H -0.02 0.65 0.02 -0.55 8.37 8.47 2k1cA17 LEU 205 HA -0.01 0.07 0.47 -0.75 4.35 4.13 2k1cA17 LEU 205 HB2 -0.02 0.02 0.04 -0.04 1.64 1.65 2k1cA17 LEU 205 HB3 -0.00 -0.07 -0.22 -0.04 1.64 1.31 2k1cA17 LEU 205 HG -0.03 0.04 -0.01 -0.04 1.64 1.61 2k1cA17 LEU 205 HD13 -0.03 -0.04 -0.13 -0.04 0.93 0.69 2k1cA17 LEU 205 HD23 -0.01 0.01 -0.09 -0.04 0.89 0.75 2k1cA17 GLY 206 H -0.01 0.18 -0.20 -0.55 8.43 7.86 2k1cA17 GLY 206 HA2 0.01 0.12 0.36 -0.51 4.01 4.00 2k1cA17 GLY 206 HA3 0.00 0.09 0.37 -0.51 4.01 3.96 2k1cA17 PRO 207 HA 0.02 0.09 0.46 -0.51 4.44 4.50 2k1cA17 PRO 207 HB2 0.01 -0.01 0.09 -0.04 2.28 2.33 2k1cA17 PRO 207 HB3 0.01 -0.01 0.11 -0.04 2.02 2.09 2k1cA17 PRO 207 HG2 0.01 0.05 0.04 -0.04 2.03 2.09 2k1cA17 PRO 207 HG3 0.01 -0.00 0.08 -0.04 2.03 2.08 2k1cA17 PRO 207 HD2 0.00 0.37 0.24 -0.04 3.68 4.25 2k1cA17 PRO 207 HD3 0.01 0.08 0.21 -0.04 3.65 3.91 2k1cA17 ALA 208 H 0.01 0.73 -0.17 -0.55 8.40 8.42 2k1cA17 ALA 208 HA 0.01 0.09 0.67 -0.75 4.34 4.35 2k1cA17 ALA 208 HB3 0.00 0.01 0.14 -0.04 1.41 1.52 2k1cA17 ALA 209 H 0.01 0.36 -0.66 -0.55 8.40 7.56 2k1cA17 ALA 209 HA 0.01 0.04 0.41 -0.75 4.34 4.05 2k1cA17 ALA 209 HB3 0.01 -0.00 -0.15 -0.04 1.41 1.23 2k1cA17 THR 210 H 0.03 0.03 0.14 -0.55 8.28 7.93 2k1cA17 THR 210 HA 0.04 0.41 0.97 -0.75 4.39 5.05 2k1cA17 THR 210 HB 0.04 -0.08 0.18 -0.04 4.32 4.42 2k1cA17 THR 210 HG23 0.02 0.06 -0.09 -0.04 1.22 1.18 2k1cA17 LEU 211 H 0.07 0.25 0.14 -0.55 8.37 8.29 2k1cA17 LEU 211 HA 0.19 0.16 0.38 -0.75 4.35 4.32 2k1cA17 LEU 211 HB2 0.11 0.10 0.09 -0.04 1.64 1.91 2k1cA17 LEU 211 HB3 0.08 -0.03 0.09 -0.04 1.64 1.75 2k1cA17 LEU 211 HG 0.07 -0.03 -0.15 -0.04 1.64 1.49 2k1cA17 LEU 211 HD13 0.10 0.01 0.01 -0.04 0.93 1.01 2k1cA17 LEU 211 HD23 0.09 0.01 -0.03 -0.04 0.89 0.92 2k1cA17 GLU 212 H 0.06 0.05 -0.29 -0.55 8.60 7.88 2k1cA17 GLU 212 HA 0.08 0.14 0.42 -0.75 4.29 4.18 2k1cA17 GLU 212 HB2 0.03 -0.00 0.07 -0.04 2.09 2.15 2k1cA17 GLU 212 HB3 0.03 0.03 -0.01 -0.04 1.99 2.00 2k1cA17 GLU 212 HG2 0.02 0.01 0.01 -0.04 2.34 2.34 2k1cA17 GLU 212 HG3 0.01 0.04 -0.01 -0.04 2.34 2.34 2k1cA17 GLU 213 H 0.05 0.01 -0.14 -0.55 8.60 7.97 2k1cA17 GLU 213 HA 0.03 0.10 0.46 -0.75 4.29 4.12 2k1cA17 GLU 213 HB2 0.03 -0.01 0.17 -0.04 2.09 2.24 2k1cA17 GLU 213 HB3 0.01 0.11 0.07 -0.04 1.99 2.14 2k1cA17 GLU 213 HG2 0.02 -0.10 0.10 -0.04 2.34 2.32 2k1cA17 GLU 213 HG3 0.02 0.08 0.10 -0.04 2.34 2.50 2k1cA17 MET 214 H 0.07 0.56 -0.30 -0.55 8.47 8.25 2k1cA17 MET 214 HA -0.04 0.05 0.39 -0.75 4.52 4.16 2k1cA17 MET 214 HB2 0.19 0.13 0.04 -0.04 2.15 2.47 2k1cA17 MET 214 HB3 -0.18 -0.02 -0.05 -0.04 2.03 1.74 2k1cA17 MET 214 HG2 -0.02 -0.02 -0.11 -0.04 2.63 2.43 2k1cA17 MET 214 HG3 0.04 0.20 -0.12 -0.04 2.56 2.64 2k1cA17 MET 214 HE3 0.03 0.01 -0.14 -0.04 2.10 1.97 2k1cA17 MET 215 H 0.15 0.30 -0.43 -0.55 8.47 7.94 2k1cA17 MET 215 HA 0.18 -0.02 0.43 -0.75 4.52 4.36 2k1cA17 MET 215 HB2 0.11 0.28 0.15 -0.04 2.15 2.64 2k1cA17 MET 215 HB3 0.14 -0.07 0.02 -0.04 2.03 2.07 2k1cA17 MET 215 HG2 0.38 -0.14 -0.06 -0.04 2.63 2.78 2k1cA17 MET 215 HG3 0.30 0.39 0.16 -0.04 2.56 3.37 2k1cA17 MET 215 HE3 -0.01 -0.01 -0.13 -0.04 2.10 1.91 2k1cA17 THR 216 H 0.04 0.28 -0.36 -0.55 8.28 7.69 2k1cA17 THR 216 HA 0.02 0.06 0.50 -0.75 4.39 4.21 2k1cA17 THR 216 HB 0.01 0.20 0.27 -0.04 4.32 4.76 2k1cA17 THR 216 HG23 0.00 -0.01 -0.13 -0.04 1.22 1.04 2k1cA17 ALA 217 H -0.02 0.44 -0.07 -0.55 8.40 8.20 2k1cA17 ALA 217 HA -0.03 0.07 0.35 -0.75 4.34 3.98 2k1cA17 ALA 217 HB3 -0.05 0.02 0.10 -0.04 1.41 1.43 2k1cA17 CYS 218 H -0.06 0.31 -0.61 -0.55 8.50 7.59 2k1cA17 CYS 218 HA -0.10 0.05 0.57 -0.75 4.58 4.35 2k1cA17 CYS 218 HB2 -0.29 0.09 0.09 -0.04 2.97 2.82 2k1cA17 CYS 218 HB3 -0.07 0.08 0.10 -0.04 2.97 3.03 2k1cA17 GLN 219 H -0.02 0.38 -0.59 -0.55 8.47 7.70 2k1cA17 GLN 219 HA 0.01 0.06 0.30 -0.75 4.36 3.97 2k1cA17 GLN 219 HB2 0.01 -0.03 0.07 -0.04 2.15 2.16 2k1cA17 GLN 219 HB3 0.01 0.08 0.15 -0.04 2.02 2.22 2k1cA17 GLN 219 HG2 -0.01 0.07 0.09 -0.04 2.40 2.51 2k1cA17 GLN 219 HG3 -0.00 -0.03 -0.22 -0.04 2.39 2.10 2k1cA17 GLN 219 HE21 -0.01 -0.01 -0.01 -0.04 6.97 6.91 2k1cA17 GLN 219 HE22 -0.00 -0.07 -0.01 -0.04 7.69 7.57 2k1cA17 GLY 220 H -0.02 0.15 -0.35 -0.55 8.43 7.67 2k1cA17 GLY 220 HA2 -0.00 0.17 0.56 -0.51 4.01 4.23 2k1cA17 GLY 220 HA3 -0.01 0.02 0.29 -0.51 4.01 3.80 2k1cA17 VAL 221 H -0.03 0.08 -0.03 -0.55 8.24 7.71 2k1cA17 VAL 221 HA -0.01 0.15 0.44 -0.75 4.13 3.95 2k1cA17 VAL 221 HB -0.03 0.01 0.08 -0.04 2.12 2.13 2k1cA17 VAL 221 HG13 -0.06 0.01 -0.06 -0.04 0.97 0.82 2k1cA17 VAL 221 HG23 -0.03 -0.00 -0.01 -0.04 0.95 0.87 2k1cA17 GLY 222 H -0.02 0.36 -0.27 -0.55 8.43 7.96 2k1cA17 GLY 222 HA2 0.01 0.11 0.54 -0.51 4.01 4.16 2k1cA17 GLY 222 HA3 0.01 -0.05 0.31 -0.51 4.01 3.77 2k1cA17 GLY 223 H 0.00 0.24 -0.93 -0.55 8.43 7.20 2k1cA17 GLY 223 HA2 0.01 0.11 0.96 -0.51 4.01 4.58 2k1cA17 GLY 223 HA3 0.01 0.09 0.31 -0.51 4.01 3.91 2k1cA17 PRO 224 HA 0.01 0.09 0.42 -0.51 4.44 4.45 2k1cA17 PRO 224 HB2 -0.01 -0.02 -0.04 -0.04 2.28 2.16 2k1cA17 PRO 224 HB3 -0.00 -0.02 0.10 -0.04 2.02 2.05 2k1cA17 PRO 224 HG2 0.00 -0.02 0.05 -0.04 2.03 2.03 2k1cA17 PRO 224 HG3 0.01 0.06 0.00 -0.04 2.03 2.06 2k1cA17 PRO 224 HD2 0.01 0.04 0.18 -0.04 3.68 3.86 2k1cA17 PRO 224 HD3 0.01 0.33 0.06 -0.04 3.65 4.02 2k1cA17 GLY 225 H -0.01 0.04 0.09 -0.55 8.43 8.00 2k1cA17 GLY 225 HA2 -0.09 -0.10 0.36 -0.51 4.01 3.67 2k1cA17 GLY 225 HA3 -0.01 0.23 0.79 -0.51 4.01 4.51 2k1cA17 HIS 226 H -0.05 0.05 0.11 -0.55 8.41 7.97 2k1cA17 HIS 226 HA -0.00 0.21 0.72 -0.75 4.63 4.80 2k1cA17 HIS 226 HB2 -0.00 -0.10 0.22 -0.04 3.26 3.34 2k1cA17 HIS 226 HB3 -0.00 0.04 0.05 -0.04 3.20 3.25 2k1cA17 HIS 226 HD2 -0.00 0.09 -0.20 -0.04 6.97 6.82 2k1cA17 HIS 226 HE1 -0.00 0.01 0.01 -0.04 7.75 7.72 2k1cA17 LYS 227 H 0.11 0.03 0.12 -0.55 8.42 8.12 2k1cA17 LYS 227 HA 0.04 0.14 0.70 -0.75 4.32 4.45 2k1cA17 LYS 227 HB2 0.04 -0.00 0.09 -0.04 1.87 1.96 2k1cA17 LYS 227 HB3 0.03 -0.03 0.09 -0.04 1.79 1.84 2k1cA17 LYS 227 HG2 0.02 0.05 -0.26 -0.04 1.46 1.22 2k1cA17 LYS 227 HG3 0.02 0.02 0.01 -0.04 1.46 1.47 2k1cA17 LYS 227 HD2 0.02 -0.01 -0.01 -0.04 1.69 1.65 2k1cA17 LYS 227 HD3 0.02 -0.02 -0.04 -0.04 1.68 1.60 2k1cA17 LYS 227 HE2 0.01 0.02 -0.03 -0.04 2.99 2.95 2k1cA17 LYS 227 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.92 2k1cA17 ALA 228 H 0.02 0.16 0.09 -0.55 8.40 8.13 2k1cA17 ALA 228 HA 0.02 0.10 0.26 -0.75 4.34 3.97 2k1cA17 ALA 228 HB3 0.01 0.04 0.11 -0.04 1.41 1.53 2k1cA17 ARG 229 H 0.01 0.38 0.30 -0.55 8.46 8.59 2k1cA17 ARG 229 HA 0.01 0.18 0.77 -0.75 4.34 4.55 2k1cA17 ARG 229 HB2 0.00 0.06 0.11 -0.04 1.90 2.02 2k1cA17 ARG 229 HB3 0.00 -0.04 0.14 -0.04 1.80 1.86 2k1cA17 ARG 229 HG2 0.01 0.00 -0.17 -0.04 1.67 1.47 2k1cA17 ARG 229 HG3 0.00 -0.02 0.01 -0.04 1.67 1.61 2k1cA17 ARG 229 HD2 0.00 -0.03 0.06 -0.04 3.22 3.21 2k1cA17 ARG 229 HD3 0.00 0.07 0.05 -0.04 3.22 3.30 2k1cA17 VAL 230 H 0.01 0.07 -0.26 -0.55 8.24 7.51 2k1cA17 VAL 230 HA 0.00 0.05 0.56 -0.75 4.13 3.99 2k1cA17 VAL 230 HB 0.01 0.03 0.16 -0.04 2.12 2.28 2k1cA17 VAL 230 HG13 0.01 0.01 -0.02 -0.04 0.97 0.93 2k1cA17 VAL 230 HG23 0.01 -0.00 0.03 -0.04 0.95 0.94 2k1cA17 LEU 231 H 0.00 0.34 0.09 -0.55 8.37 8.26 2k1cA17 LEU 231 HA 0.00 0.24 0.67 -0.75 4.35 4.51 2k1cA17 LEU 231 HB2 0.00 0.04 -0.02 -0.04 1.64 1.62 2k1cA17 LEU 231 HB3 0.00 -0.02 0.01 -0.04 1.64 1.59 2k1cA17 LEU 231 HG 0.00 -0.05 -0.65 -0.04 1.64 0.90 2k1cA17 LEU 231 HD13 0.00 -0.00 -0.05 -0.04 0.93 0.83 2k1cA17 LEU 231 HD23 0.00 0.04 -0.08 -0.04 0.89 0.81