============================================================================= 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 -0.299 3.924 0.621 -99.200 -91.000 TYR 17 0.840 3.116 7.721 2.184 -99.200 -91.000 PHE 21 1.000 1.581 12.409 -0.369 -99.200 -91.000 TYR 22 0.840 -4.793 16.918 4.115 -99.200 -91.000 HIS 79 0.900 -5.421 -9.104 15.375 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k1cA12 THR 148 H -0.02 0.20 -0.02 -0.55 8.28 7.89 2k1cA12 THR 148 HA -0.04 -0.11 0.22 -0.75 4.39 3.71 2k1cA12 THR 148 HB -0.02 0.04 0.14 -0.04 4.32 4.44 2k1cA12 THR 148 HG23 -0.02 -0.03 -0.04 -0.04 1.22 1.09 2k1cA12 SER 149 H -0.05 0.18 0.12 -0.55 8.46 8.15 2k1cA12 SER 149 HA -0.04 0.21 0.60 -0.75 4.49 4.51 2k1cA12 SER 149 HB2 -0.07 0.05 -0.01 -0.04 3.95 3.87 2k1cA12 SER 149 HB3 -0.05 0.06 0.08 -0.04 3.93 3.98 2k1cA12 ILE 150 H -0.08 0.03 -0.06 -0.55 8.25 7.59 2k1cA12 ILE 150 HA -0.14 0.13 0.36 -0.75 4.18 3.78 2k1cA12 ILE 150 HB -0.17 -0.06 0.03 -0.04 1.89 1.65 2k1cA12 ILE 150 HG12 -0.37 -0.04 -0.01 -0.04 1.49 1.02 2k1cA12 ILE 150 HG13 -0.57 -0.00 0.01 -0.04 1.21 0.60 2k1cA12 ILE 150 HG23 -0.10 0.02 -0.20 -0.04 0.93 0.61 2k1cA12 ILE 150 HD13 -0.59 0.00 0.10 -0.04 0.88 0.35 2k1cA12 LEU 151 H -0.03 0.05 -0.67 -0.55 8.37 7.16 2k1cA12 LEU 151 HA 0.02 0.12 0.27 -0.75 4.35 4.00 2k1cA12 LEU 151 HB2 -0.00 -0.07 -0.03 -0.04 1.64 1.50 2k1cA12 LEU 151 HB3 -0.01 0.09 -0.07 -0.04 1.64 1.61 2k1cA12 LEU 151 HG 0.01 0.04 -0.12 -0.04 1.64 1.53 2k1cA12 LEU 151 HD13 0.02 0.00 -0.01 -0.04 0.93 0.90 2k1cA12 LEU 151 HD23 0.00 -0.01 -0.04 -0.04 0.89 0.81 2k1cA12 ASP 152 H -0.02 0.23 -0.52 -0.55 8.40 7.55 2k1cA12 ASP 152 HA 0.01 0.08 0.43 -0.75 4.63 4.39 2k1cA12 ASP 152 HB2 -0.01 -0.05 0.06 -0.04 2.71 2.67 2k1cA12 ASP 152 HB3 -0.02 0.18 0.10 -0.04 2.70 2.92 2k1cA12 ILE 153 H 0.00 0.17 -0.42 -0.55 8.25 7.46 2k1cA12 ILE 153 HA 0.07 -0.00 0.40 -0.75 4.18 3.90 2k1cA12 ILE 153 HB 0.02 0.10 0.18 -0.04 1.89 2.15 2k1cA12 ILE 153 HG12 -0.07 -0.03 0.04 -0.04 1.49 1.38 2k1cA12 ILE 153 HG13 -0.14 -0.01 -0.11 -0.04 1.21 0.91 2k1cA12 ILE 153 HG23 0.02 -0.04 -0.17 -0.04 0.93 0.69 2k1cA12 ILE 153 HD13 -0.03 -0.02 -0.16 -0.04 0.88 0.63 2k1cA12 ARG 154 H 0.12 0.24 0.30 -0.55 8.46 8.57 2k1cA12 ARG 154 HA 0.13 0.22 0.91 -0.75 4.34 4.85 2k1cA12 ARG 154 HB2 0.06 0.08 -0.21 -0.04 1.90 1.78 2k1cA12 ARG 154 HB3 0.04 -0.05 0.02 -0.04 1.80 1.78 2k1cA12 ARG 154 HG2 -0.02 0.14 -0.19 -0.04 1.67 1.56 2k1cA12 ARG 154 HG3 -0.00 0.02 0.02 -0.04 1.67 1.67 2k1cA12 ARG 154 HD2 0.02 0.00 -0.05 -0.04 3.22 3.15 2k1cA12 ARG 154 HD3 0.01 -0.07 -0.07 -0.04 3.22 3.05 2k1cA12 GLN 155 H -0.26 0.81 0.29 -0.55 8.47 8.76 2k1cA12 GLN 155 HA -0.03 -0.07 0.59 -0.75 4.36 4.10 2k1cA12 GLN 155 HB2 -0.87 0.03 0.19 -0.04 2.15 1.47 2k1cA12 GLN 155 HB3 -0.26 -0.15 0.31 -0.04 2.02 1.87 2k1cA12 GLN 155 HG2 -0.05 0.26 -0.06 -0.04 2.40 2.50 2k1cA12 GLN 155 HG3 -0.07 -0.08 0.02 -0.04 2.39 2.22 2k1cA12 GLN 155 HE21 0.12 0.24 -0.11 -0.04 6.97 7.18 2k1cA12 GLN 155 HE22 0.37 -0.08 0.05 -0.04 7.69 7.99 2k1cA12 GLY 156 H 0.01 0.02 0.23 -0.55 8.43 8.14 2k1cA12 GLY 156 HA2 0.00 0.18 0.43 -0.51 4.01 4.11 2k1cA12 GLY 156 HA3 0.01 -0.04 0.39 -0.51 4.01 3.87 2k1cA12 PRO 157 HA -0.00 0.08 0.38 -0.51 4.44 4.39 2k1cA12 PRO 157 HB2 0.00 0.07 0.02 -0.04 2.28 2.34 2k1cA12 PRO 157 HB3 0.00 0.04 0.15 -0.04 2.02 2.17 2k1cA12 PRO 157 HG2 0.00 -0.04 0.14 -0.04 2.03 2.09 2k1cA12 PRO 157 HG3 0.00 0.08 0.11 -0.04 2.03 2.19 2k1cA12 PRO 157 HD2 0.01 0.07 0.25 -0.04 3.68 3.97 2k1cA12 PRO 157 HD3 0.00 0.19 0.22 -0.04 3.65 4.03 2k1cA12 LYS 158 H 0.01 0.05 -0.10 -0.55 8.42 7.83 2k1cA12 LYS 158 HA 0.01 0.33 0.90 -0.75 4.32 4.80 2k1cA12 LYS 158 HB2 0.00 0.01 0.19 -0.04 1.87 2.04 2k1cA12 LYS 158 HB3 0.00 0.08 0.01 -0.04 1.79 1.85 2k1cA12 LYS 158 HG2 0.00 -0.08 0.01 -0.04 1.46 1.35 2k1cA12 LYS 158 HG3 0.01 -0.01 -0.10 -0.04 1.46 1.31 2k1cA12 LYS 158 HD2 -0.00 0.01 0.02 -0.04 1.69 1.67 2k1cA12 LYS 158 HD3 -0.00 0.03 0.01 -0.04 1.68 1.67 2k1cA12 LYS 158 HE2 0.00 -0.01 0.00 -0.04 2.99 2.94 2k1cA12 LYS 158 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.93 2k1cA12 GLU 159 H 0.01 0.12 -0.42 -0.55 8.60 7.77 2k1cA12 GLU 159 HA 0.03 0.12 0.57 -0.75 4.29 4.25 2k1cA12 GLU 159 HB2 0.02 -0.05 0.19 -0.04 2.09 2.21 2k1cA12 GLU 159 HB3 0.04 0.04 0.01 -0.04 1.99 2.04 2k1cA12 GLU 159 HG2 0.03 0.02 0.09 -0.04 2.34 2.45 2k1cA12 GLU 159 HG3 0.03 0.05 0.06 -0.04 2.34 2.44 2k1cA12 PRO 160 HA 0.08 0.20 0.59 -0.51 4.44 4.80 2k1cA12 PRO 160 HB2 0.06 -0.18 0.07 -0.04 2.28 2.20 2k1cA12 PRO 160 HB3 0.04 0.16 0.18 -0.04 2.02 2.37 2k1cA12 PRO 160 HG2 0.04 -0.15 0.17 -0.04 2.03 2.04 2k1cA12 PRO 160 HG3 0.03 0.12 0.13 -0.04 2.03 2.27 2k1cA12 PRO 160 HD2 0.03 0.02 0.32 -0.04 3.68 4.00 2k1cA12 PRO 160 HD3 0.02 0.35 0.30 -0.04 3.65 4.28 2k1cA12 PHE 161 H 0.22 0.31 0.25 -0.55 8.34 8.57 2k1cA12 PHE 161 HA 0.10 0.11 0.32 -0.75 4.62 4.40 2k1cA12 PHE 161 HB2 0.02 0.12 0.20 -0.04 3.15 3.45 2k1cA12 PHE 161 HB3 0.03 -0.03 0.04 -0.04 3.06 3.06 2k1cA12 PHE 161 HD2 -0.00 -0.02 -0.05 -0.04 7.28 7.17 2k1cA12 PHE 161 HE2 -0.06 -0.00 -0.02 -0.04 7.38 7.25 2k1cA12 PHE 161 HZ 0.01 0.11 -0.13 -0.04 7.32 7.27 2k1cA12 ARG 162 H 0.14 0.12 -0.29 -0.55 8.46 7.88 2k1cA12 ARG 162 HA 0.06 0.08 0.48 -0.75 4.34 4.21 2k1cA12 ARG 162 HB2 0.06 0.02 0.02 -0.04 1.90 1.96 2k1cA12 ARG 162 HB3 0.04 0.04 -0.00 -0.04 1.80 1.84 2k1cA12 ARG 162 HG2 0.08 -0.01 -0.01 -0.04 1.67 1.69 2k1cA12 ARG 162 HG3 0.10 0.02 0.01 -0.04 1.67 1.75 2k1cA12 ARG 162 HD2 0.04 0.04 -0.03 -0.04 3.22 3.23 2k1cA12 ARG 162 HD3 0.03 0.01 -0.02 -0.04 3.22 3.20 2k1cA12 ASP 163 H 0.06 0.23 -0.24 -0.55 8.40 7.90 2k1cA12 ASP 163 HA 0.02 0.07 0.53 -0.75 4.63 4.50 2k1cA12 ASP 163 HB2 0.03 -0.01 0.12 -0.04 2.71 2.81 2k1cA12 ASP 163 HB3 0.05 0.14 0.12 -0.04 2.70 2.97 2k1cA12 TYR 164 H 0.08 0.41 -0.19 -0.55 8.29 8.04 2k1cA12 TYR 164 HA -0.06 0.08 0.36 -0.75 4.56 4.19 2k1cA12 TYR 164 HB2 -0.15 -0.03 0.03 -0.04 3.06 2.87 2k1cA12 TYR 164 HB3 -0.40 0.09 0.14 -0.04 2.98 2.77 2k1cA12 TYR 164 HD2 -0.70 0.00 -0.22 -0.04 7.15 6.19 2k1cA12 TYR 164 HE2 -0.23 0.14 -0.20 -0.04 6.85 6.51 2k1cA12 VAL 165 H -0.20 0.66 -0.06 -0.55 8.24 8.10 2k1cA12 VAL 165 HA -0.47 0.02 0.34 -0.75 4.13 3.27 2k1cA12 VAL 165 HB -0.07 0.04 0.06 -0.04 2.12 2.11 2k1cA12 VAL 165 HG13 -0.07 -0.02 -0.05 -0.04 0.97 0.78 2k1cA12 VAL 165 HG23 -0.31 0.09 0.02 -0.04 0.95 0.71 2k1cA12 ASP 166 H -0.04 0.43 -0.45 -0.55 8.40 7.79 2k1cA12 ASP 166 HA 0.07 -0.01 0.40 -0.75 4.63 4.34 2k1cA12 ASP 166 HB2 0.02 0.18 0.19 -0.04 2.71 3.06 2k1cA12 ASP 166 HB3 0.01 0.13 0.17 -0.04 2.70 2.97 2k1cA12 ARG 167 H -0.03 0.48 -0.20 -0.55 8.46 8.17 2k1cA12 ARG 167 HA -0.03 0.05 0.53 -0.75 4.34 4.14 2k1cA12 ARG 167 HB2 -0.03 0.15 0.10 -0.04 1.90 2.08 2k1cA12 ARG 167 HB3 -0.03 -0.05 0.02 -0.04 1.80 1.70 2k1cA12 ARG 167 HG2 -0.01 -0.05 0.01 -0.04 1.67 1.58 2k1cA12 ARG 167 HG3 0.00 0.16 0.09 -0.04 1.67 1.88 2k1cA12 ARG 167 HD2 0.01 -0.02 -0.01 -0.04 3.22 3.16 2k1cA12 ARG 167 HD3 0.01 -0.04 -0.00 -0.04 3.22 3.15 2k1cA12 PHE 168 H -0.08 0.53 -0.14 -0.55 8.34 8.09 2k1cA12 PHE 168 HA -0.20 0.03 0.38 -0.75 4.62 4.08 2k1cA12 PHE 168 HB2 -0.85 0.14 -0.01 -0.04 3.15 2.39 2k1cA12 PHE 168 HB3 -0.34 0.00 0.21 -0.04 3.06 2.89 2k1cA12 PHE 168 HD2 -0.18 0.08 -0.18 -0.04 7.28 6.96 2k1cA12 PHE 168 HE2 0.03 0.02 -0.12 -0.04 7.38 7.28 2k1cA12 PHE 168 HZ 0.02 -0.05 -0.07 -0.04 7.32 7.18 2k1cA12 TYR 169 H 0.24 0.84 -0.04 -0.55 8.29 8.78 2k1cA12 TYR 169 HA 0.05 -0.04 0.37 -0.75 4.56 4.19 2k1cA12 TYR 169 HB2 0.07 -0.06 0.07 -0.04 3.06 3.10 2k1cA12 TYR 169 HB3 0.02 0.20 0.13 -0.04 2.98 3.30 2k1cA12 TYR 169 HD2 0.01 0.03 -0.01 -0.04 7.15 7.13 2k1cA12 TYR 169 HE2 -0.00 -0.01 -0.04 -0.04 6.85 6.76 2k1cA12 LYS 170 H -0.07 0.34 -0.40 -0.55 8.42 7.74 2k1cA12 LYS 170 HA -0.52 -0.00 0.33 -0.75 4.32 3.37 2k1cA12 LYS 170 HB2 -0.10 0.12 0.21 -0.04 1.87 2.06 2k1cA12 LYS 170 HB3 -0.13 -0.05 -0.01 -0.04 1.79 1.56 2k1cA12 LYS 170 HG2 -0.09 -0.07 0.05 -0.04 1.46 1.31 2k1cA12 LYS 170 HG3 0.01 0.21 0.14 -0.04 1.46 1.77 2k1cA12 LYS 170 HD2 -0.01 -0.00 -0.07 -0.04 1.69 1.56 2k1cA12 LYS 170 HD3 -0.04 -0.04 -0.00 -0.04 1.68 1.56 2k1cA12 LYS 170 HE2 0.01 -0.03 -0.03 -0.04 2.99 2.89 2k1cA12 LYS 170 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.92 2k1cA12 THR 171 H -0.20 0.56 -0.21 -0.55 8.28 7.89 2k1cA12 THR 171 HA -0.15 0.10 0.60 -0.75 4.39 4.18 2k1cA12 THR 171 HB -0.22 0.06 0.09 -0.04 4.32 4.21 2k1cA12 THR 171 HG23 -0.12 -0.01 -0.32 -0.04 1.22 0.73 2k1cA12 LEU 172 H -0.33 0.82 0.10 -0.55 8.37 8.41 2k1cA12 LEU 172 HA -0.24 -0.08 0.29 -0.75 4.35 3.57 2k1cA12 LEU 172 HB2 -0.77 0.17 0.10 -0.04 1.64 1.10 2k1cA12 LEU 172 HB3 -0.18 0.01 0.02 -0.04 1.64 1.45 2k1cA12 LEU 172 HG -0.25 0.00 -0.04 -0.04 1.64 1.31 2k1cA12 LEU 172 HD13 -0.02 -0.01 -0.11 -0.04 0.93 0.75 2k1cA12 LEU 172 HD23 -0.25 -0.02 -0.00 -0.04 0.89 0.58 2k1cA12 ARG 173 H -0.23 0.58 -0.19 -0.55 8.46 8.08 2k1cA12 ARG 173 HA -0.05 -0.03 0.42 -0.75 4.34 3.93 2k1cA12 ARG 173 HB2 -0.08 -0.08 0.08 -0.04 1.90 1.77 2k1cA12 ARG 173 HB3 -0.25 0.01 0.10 -0.04 1.80 1.62 2k1cA12 ARG 173 HG2 -0.38 0.23 -0.03 -0.04 1.67 1.44 2k1cA12 ARG 173 HG3 -0.19 -0.02 -0.25 -0.04 1.67 1.17 2k1cA12 ARG 173 HD2 -0.20 -0.09 -0.03 -0.04 3.22 2.86 2k1cA12 ARG 173 HD3 -1.07 -0.04 -0.07 -0.04 3.22 1.99 2k1cA12 ALA 174 H -0.15 0.36 -0.60 -0.55 8.40 7.46 2k1cA12 ALA 174 HA -0.07 0.11 0.68 -0.75 4.34 4.30 2k1cA12 ALA 174 HB3 -0.09 -0.00 0.10 -0.04 1.41 1.37 2k1cA12 GLU 175 H -0.10 0.22 -0.12 -0.55 8.60 8.05 2k1cA12 GLU 175 HA -0.06 -0.04 0.44 -0.75 4.29 3.88 2k1cA12 GLU 175 HB2 -0.09 0.20 0.06 -0.04 2.09 2.22 2k1cA12 GLU 175 HB3 -0.06 -0.08 0.02 -0.04 1.99 1.82 2k1cA12 GLU 175 HG2 -0.13 0.33 -0.09 -0.04 2.34 2.41 2k1cA12 GLU 175 HG3 -0.14 -0.03 -0.03 -0.04 2.34 2.10 2k1cA12 GLN 176 H -0.04 0.05 0.12 -0.55 8.47 8.05 2k1cA12 GLN 176 HA -0.02 0.17 0.49 -0.75 4.36 4.24 2k1cA12 GLN 176 HB2 -0.02 0.02 0.16 -0.04 2.15 2.26 2k1cA12 GLN 176 HB3 -0.02 -0.04 0.25 -0.04 2.02 2.17 2k1cA12 GLN 176 HG2 -0.01 -0.02 -0.05 -0.04 2.40 2.28 2k1cA12 GLN 176 HG3 -0.01 0.04 0.03 -0.04 2.39 2.40 2k1cA12 GLN 176 HE21 -0.01 -0.02 0.04 -0.04 6.97 6.95 2k1cA12 GLN 176 HE22 -0.01 -0.00 0.03 -0.04 7.69 7.67 2k1cA12 ALA 177 H -0.02 0.66 0.28 -0.55 8.40 8.78 2k1cA12 ALA 177 HA -0.01 0.08 0.60 -0.75 4.34 4.26 2k1cA12 ALA 177 HB3 -0.01 0.02 -0.21 -0.04 1.41 1.17 2k1cA12 SER 178 H 0.00 0.12 0.14 -0.55 8.46 8.18 2k1cA12 SER 178 HA 0.00 0.29 0.96 -0.75 4.49 4.99 2k1cA12 SER 178 HB2 0.01 -0.12 0.16 -0.04 3.95 3.95 2k1cA12 SER 178 HB3 0.01 0.03 0.13 -0.04 3.93 4.06 2k1cA12 GLN 179 H 0.01 0.27 0.16 -0.55 8.47 8.36 2k1cA12 GLN 179 HA 0.03 0.11 0.20 -0.75 4.36 3.95 2k1cA12 GLN 179 HB2 0.02 -0.01 0.15 -0.04 2.15 2.27 2k1cA12 GLN 179 HB3 0.03 0.03 0.00 -0.04 2.02 2.05 2k1cA12 GLN 179 HG2 0.05 0.03 0.04 -0.04 2.40 2.47 2k1cA12 GLN 179 HG3 0.02 0.07 0.10 -0.04 2.39 2.54 2k1cA12 GLN 179 HE21 0.04 0.01 0.03 -0.04 6.97 7.00 2k1cA12 GLN 179 HE22 0.03 0.08 0.05 -0.04 7.69 7.82 2k1cA12 GLU 180 H 0.02 0.09 -0.24 -0.55 8.60 7.93 2k1cA12 GLU 180 HA 0.02 0.11 0.50 -0.75 4.29 4.17 2k1cA12 GLU 180 HB2 0.01 0.04 0.10 -0.04 2.09 2.20 2k1cA12 GLU 180 HB3 0.01 -0.06 0.08 -0.04 1.99 1.99 2k1cA12 GLU 180 HG2 0.01 0.04 -0.01 -0.04 2.34 2.35 2k1cA12 GLU 180 HG3 0.02 0.01 -0.17 -0.04 2.34 2.16 2k1cA12 VAL 181 H 0.02 0.12 -0.07 -0.55 8.24 7.77 2k1cA12 VAL 181 HA 0.02 0.06 0.47 -0.75 4.13 3.93 2k1cA12 VAL 181 HB 0.01 0.02 0.15 -0.04 2.12 2.25 2k1cA12 VAL 181 HG13 0.02 0.02 -0.02 -0.04 0.97 0.94 2k1cA12 VAL 181 HG23 0.01 -0.00 0.09 -0.04 0.95 1.01 2k1cA12 LYS 182 H 0.03 0.61 -0.25 -0.55 8.42 8.25 2k1cA12 LYS 182 HA 0.04 0.02 0.34 -0.75 4.32 3.97 2k1cA12 LYS 182 HB2 0.04 0.09 0.08 -0.04 1.87 2.04 2k1cA12 LYS 182 HB3 0.06 -0.01 -0.10 -0.04 1.79 1.70 2k1cA12 LYS 182 HG2 -0.00 0.03 -0.20 -0.04 1.46 1.25 2k1cA12 LYS 182 HG3 0.01 -0.01 -0.63 -0.04 1.46 0.79 2k1cA12 LYS 182 HD2 0.02 -0.17 -0.19 -0.04 1.69 1.31 2k1cA12 LYS 182 HD3 0.01 0.02 -0.20 -0.04 1.68 1.47 2k1cA12 LYS 182 HE2 -0.03 0.16 -0.10 -0.04 2.99 2.98 2k1cA12 LYS 182 HE3 -0.01 0.08 -0.44 -0.04 2.99 2.58 2k1cA12 ASN 183 H 0.05 0.65 -0.18 -0.55 8.53 8.51 2k1cA12 ASN 183 HA 0.07 -0.00 0.51 -0.75 4.76 4.58 2k1cA12 ASN 183 HB2 0.03 0.21 0.29 -0.04 2.88 3.37 2k1cA12 ASN 183 HB3 0.04 -0.03 0.02 -0.04 2.79 2.78 2k1cA12 ASN 183 HD21 0.04 0.35 0.01 -0.04 7.03 7.39 2k1cA12 ASN 183 HD22 0.03 -0.07 -0.04 -0.04 7.74 7.62 2k1cA12 ALA 184 H 0.04 0.52 -0.03 -0.55 8.40 8.39 2k1cA12 ALA 184 HA 0.04 0.02 0.31 -0.75 4.34 3.96 2k1cA12 ALA 184 HB3 0.03 0.01 0.11 -0.04 1.41 1.52 2k1cA12 ALA 185 H 0.06 0.57 -0.32 -0.55 8.40 8.16 2k1cA12 ALA 185 HA 0.06 0.06 0.56 -0.75 4.34 4.27 2k1cA12 ALA 185 HB3 0.07 0.01 0.07 -0.04 1.41 1.51 2k1cA12 THR 186 H 0.13 0.67 -0.03 -0.55 8.28 8.50 2k1cA12 THR 186 HA 0.31 -0.06 0.34 -0.75 4.39 4.22 2k1cA12 THR 186 HB 0.11 0.12 0.19 -0.04 4.32 4.70 2k1cA12 THR 186 HG23 -0.09 -0.03 -0.05 -0.04 1.22 1.01 2k1cA12 GLU 187 H 0.07 0.51 -0.38 -0.55 8.60 8.25 2k1cA12 GLU 187 HA 0.03 -0.03 0.33 -0.75 4.29 3.86 2k1cA12 GLU 187 HB2 0.04 0.22 0.08 -0.04 2.09 2.39 2k1cA12 GLU 187 HB3 0.03 -0.02 -0.01 -0.04 1.99 1.95 2k1cA12 GLU 187 HG2 0.04 0.23 0.05 -0.04 2.34 2.62 2k1cA12 GLU 187 HG3 0.03 -0.03 0.05 -0.04 2.34 2.35 2k1cA12 THR 188 H 0.06 0.42 -0.23 -0.55 8.28 7.99 2k1cA12 THR 188 HA 0.04 0.16 0.76 -0.75 4.39 4.60 2k1cA12 THR 188 HB 0.04 0.01 0.06 -0.04 4.32 4.39 2k1cA12 THR 188 HG23 0.06 0.05 -0.02 -0.04 1.22 1.27 2k1cA12 LEU 189 H 0.11 0.44 -0.02 -0.55 8.37 8.36 2k1cA12 LEU 189 HA 0.15 0.04 0.31 -0.75 4.35 4.10 2k1cA12 LEU 189 HB2 0.39 -0.03 0.04 -0.04 1.64 2.00 2k1cA12 LEU 189 HB3 0.51 0.02 -0.04 -0.04 1.64 2.08 2k1cA12 LEU 189 HG 0.16 0.36 -0.17 -0.04 1.64 1.95 2k1cA12 LEU 189 HD13 0.17 -0.02 -0.15 -0.04 0.93 0.89 2k1cA12 LEU 189 HD23 0.11 -0.01 -0.07 -0.04 0.89 0.88 2k1cA12 LEU 190 H 0.01 0.64 -0.06 -0.55 8.37 8.41 2k1cA12 LEU 190 HA 0.08 0.03 0.29 -0.75 4.35 4.00 2k1cA12 LEU 190 HB2 0.22 -0.06 0.02 -0.04 1.64 1.78 2k1cA12 LEU 190 HB3 -0.12 0.02 0.07 -0.04 1.64 1.57 2k1cA12 LEU 190 HG 0.12 0.06 -0.26 -0.04 1.64 1.52 2k1cA12 LEU 190 HD13 0.21 -0.03 -0.13 -0.04 0.93 0.94 2k1cA12 LEU 190 HD23 0.03 0.06 -0.03 -0.04 0.89 0.92 2k1cA12 VAL 191 H 0.08 0.16 -0.58 -0.55 8.24 7.35 2k1cA12 VAL 191 HA 0.08 0.03 0.51 -0.75 4.13 4.00 2k1cA12 VAL 191 HB 0.04 0.17 0.12 -0.04 2.12 2.41 2k1cA12 VAL 191 HG13 0.01 -0.01 -0.06 -0.04 0.97 0.87 2k1cA12 VAL 191 HG23 0.03 0.00 0.03 -0.04 0.95 0.97 2k1cA12 GLN 192 H 0.07 0.50 0.02 -0.55 8.47 8.52 2k1cA12 GLN 192 HA 0.03 0.01 0.29 -0.75 4.36 3.93 2k1cA12 GLN 192 HB2 0.07 0.11 0.08 -0.04 2.15 2.37 2k1cA12 GLN 192 HB3 0.10 -0.00 0.13 -0.04 2.02 2.20 2k1cA12 GLN 192 HG2 0.05 0.02 -0.09 -0.04 2.40 2.34 2k1cA12 GLN 192 HG3 0.04 -0.03 0.03 -0.04 2.39 2.39 2k1cA12 GLN 192 HE21 0.04 0.02 -0.04 -0.04 6.97 6.95 2k1cA12 GLN 192 HE22 0.04 -0.05 -0.05 -0.04 7.69 7.60 2k1cA12 ASN 193 H 0.09 0.58 -0.12 -0.55 8.53 8.53 2k1cA12 ASN 193 HA 0.00 0.15 0.64 -0.75 4.76 4.81 2k1cA12 ASN 193 HB2 0.30 0.03 0.09 -0.04 2.88 3.25 2k1cA12 ASN 193 HB3 0.12 -0.09 0.34 -0.04 2.79 3.11 2k1cA12 ASN 193 HD21 0.32 0.01 0.03 -0.04 7.03 7.34 2k1cA12 ASN 193 HD22 0.13 -0.13 -0.06 -0.04 7.74 7.64 2k1cA12 ALA 194 H -0.06 0.37 -0.79 -0.55 8.40 7.38 2k1cA12 ALA 194 HA -0.34 -0.04 0.79 -0.75 4.34 4.00 2k1cA12 ALA 194 HB3 0.08 0.09 0.09 -0.04 1.41 1.63 2k1cA12 ASN 195 H -0.08 0.06 0.16 -0.55 8.53 8.12 2k1cA12 ASN 195 HA -0.03 0.21 0.51 -0.75 4.76 4.69 2k1cA12 ASN 195 HB2 -0.01 -0.03 0.12 -0.04 2.88 2.92 2k1cA12 ASN 195 HB3 -0.03 0.27 0.03 -0.04 2.79 3.01 2k1cA12 ASN 195 HD21 -0.00 0.50 0.04 -0.04 7.03 7.53 2k1cA12 ASN 195 HD22 0.02 0.01 0.00 -0.04 7.74 7.73 2k1cA12 PRO 196 HA -0.01 0.14 0.27 -0.51 4.44 4.33 2k1cA12 PRO 196 HB2 -0.01 0.03 -0.01 -0.04 2.28 2.26 2k1cA12 PRO 196 HB3 -0.01 0.07 0.12 -0.04 2.02 2.17 2k1cA12 PRO 196 HG2 -0.01 -0.02 0.12 -0.04 2.03 2.08 2k1cA12 PRO 196 HG3 -0.01 0.08 0.11 -0.04 2.03 2.17 2k1cA12 PRO 196 HD2 -0.01 0.11 0.23 -0.04 3.68 3.98 2k1cA12 PRO 196 HD3 -0.01 0.22 0.21 -0.04 3.65 4.03 2k1cA12 ASP 197 H -0.01 0.15 -0.26 -0.55 8.40 7.73 2k1cA12 ASP 197 HA -0.01 0.09 0.36 -0.75 4.63 4.31 2k1cA12 ASP 197 HB2 -0.00 0.04 0.04 -0.04 2.71 2.75 2k1cA12 ASP 197 HB3 -0.01 0.01 -0.10 -0.04 2.70 2.56 2k1cA12 CYS 198 H -0.00 0.16 -0.18 -0.55 8.50 7.93 2k1cA12 CYS 198 HA -0.05 0.08 0.48 -0.75 4.58 4.34 2k1cA12 CYS 198 HB2 0.06 0.04 0.11 -0.04 2.97 3.13 2k1cA12 CYS 198 HB3 -0.02 0.00 0.03 -0.04 2.97 2.94 2k1cA12 LYS 199 H -0.01 0.75 -0.21 -0.55 8.42 8.39 2k1cA12 LYS 199 HA -0.01 0.02 0.37 -0.75 4.32 3.96 2k1cA12 LYS 199 HB2 -0.01 0.21 -0.14 -0.04 1.87 1.90 2k1cA12 LYS 199 HB3 -0.01 0.01 -0.02 -0.04 1.79 1.73 2k1cA12 LYS 199 HG2 -0.00 -0.07 -0.17 -0.04 1.46 1.17 2k1cA12 LYS 199 HG3 0.00 -0.02 0.01 -0.04 1.46 1.41 2k1cA12 LYS 199 HD2 -0.00 -0.09 -0.05 -0.04 1.69 1.51 2k1cA12 LYS 199 HD3 0.00 -0.09 -0.04 -0.04 1.68 1.51 2k1cA12 LYS 199 HE2 0.01 0.13 0.06 -0.04 2.99 3.15 2k1cA12 LYS 199 HE3 -0.01 0.23 -0.01 -0.04 2.99 3.15 2k1cA12 THR 200 H -0.02 0.43 -0.45 -0.55 8.28 7.70 2k1cA12 THR 200 HA -0.02 0.04 0.47 -0.75 4.39 4.12 2k1cA12 THR 200 HB -0.02 0.20 0.15 -0.04 4.32 4.60 2k1cA12 THR 200 HG23 -0.02 -0.03 -0.04 -0.04 1.22 1.09 2k1cA12 ILE 201 H -0.05 0.34 -0.21 -0.55 8.25 7.78 2k1cA12 ILE 201 HA -0.05 0.03 0.45 -0.75 4.18 3.85 2k1cA12 ILE 201 HB -0.12 0.15 0.12 -0.04 1.89 2.00 2k1cA12 ILE 201 HG12 -0.05 -0.03 0.04 -0.04 1.49 1.40 2k1cA12 ILE 201 HG13 -0.05 0.18 0.18 -0.04 1.21 1.48 2k1cA12 ILE 201 HG23 -0.09 -0.02 -0.04 -0.04 0.93 0.73 2k1cA12 ILE 201 HD13 -0.07 0.01 -0.05 -0.04 0.88 0.73 2k1cA12 LEU 202 H -0.07 0.54 -0.19 -0.55 8.37 8.11 2k1cA12 LEU 202 HA -0.07 -0.03 0.43 -0.75 4.35 3.92 2k1cA12 LEU 202 HB2 -0.03 0.17 0.19 -0.04 1.64 1.92 2k1cA12 LEU 202 HB3 -0.02 -0.01 -0.03 -0.04 1.64 1.55 2k1cA12 LEU 202 HG 0.02 -0.07 -0.02 -0.04 1.64 1.53 2k1cA12 LEU 202 HD13 -0.06 -0.02 -0.05 -0.04 0.93 0.75 2k1cA12 LEU 202 HD23 -0.08 0.02 -0.13 -0.04 0.89 0.65 2k1cA12 LYS 203 H -0.03 0.35 -0.51 -0.55 8.42 7.68 2k1cA12 LYS 203 HA -0.01 0.03 0.45 -0.75 4.32 4.04 2k1cA12 LYS 203 HB2 -0.02 0.19 0.14 -0.04 1.87 2.14 2k1cA12 LYS 203 HB3 -0.01 -0.07 0.06 -0.04 1.79 1.72 2k1cA12 LYS 203 HG2 -0.01 -0.07 -0.00 -0.04 1.46 1.35 2k1cA12 LYS 203 HG3 -0.01 0.37 0.10 -0.04 1.46 1.88 2k1cA12 LYS 203 HD2 -0.01 -0.03 -0.05 -0.04 1.69 1.56 2k1cA12 LYS 203 HD3 -0.01 -0.02 0.01 -0.04 1.68 1.62 2k1cA12 LYS 203 HE2 -0.01 0.01 0.00 -0.04 2.99 2.95 2k1cA12 LYS 203 HE3 -0.00 -0.02 -0.00 -0.04 2.99 2.92 2k1cA12 ALA 204 H -0.03 0.26 -0.33 -0.55 8.40 7.74 2k1cA12 ALA 204 HA -0.02 0.07 0.51 -0.75 4.34 4.15 2k1cA12 ALA 204 HB3 -0.03 0.00 0.09 -0.04 1.41 1.44 2k1cA12 LEU 205 H -0.04 0.52 0.00 -0.55 8.37 8.30 2k1cA12 LEU 205 HA -0.03 0.10 0.58 -0.75 4.35 4.26 2k1cA12 LEU 205 HB2 -0.06 0.07 0.05 -0.04 1.64 1.66 2k1cA12 LEU 205 HB3 -0.04 -0.09 -0.16 -0.04 1.64 1.30 2k1cA12 LEU 205 HG -0.05 0.03 -0.07 -0.04 1.64 1.51 2k1cA12 LEU 205 HD13 -0.07 -0.03 -0.13 -0.04 0.93 0.66 2k1cA12 LEU 205 HD23 -0.03 0.01 -0.10 -0.04 0.89 0.73 2k1cA12 GLY 206 H -0.03 0.32 -0.08 -0.55 8.43 8.09 2k1cA12 GLY 206 HA2 -0.01 0.13 0.38 -0.51 4.01 3.99 2k1cA12 GLY 206 HA3 -0.01 0.06 0.39 -0.51 4.01 3.94 2k1cA12 PRO 207 HA -0.00 0.11 0.46 -0.51 4.44 4.50 2k1cA12 PRO 207 HB2 -0.00 -0.01 0.09 -0.04 2.28 2.32 2k1cA12 PRO 207 HB3 0.00 -0.01 0.10 -0.04 2.02 2.07 2k1cA12 PRO 207 HG2 -0.00 0.04 0.02 -0.04 2.03 2.05 2k1cA12 PRO 207 HG3 -0.00 0.00 0.07 -0.04 2.03 2.06 2k1cA12 PRO 207 HD2 -0.01 0.30 0.24 -0.04 3.68 4.17 2k1cA12 PRO 207 HD3 -0.01 0.09 0.22 -0.04 3.65 3.91 2k1cA12 ALA 208 H -0.01 0.65 -0.15 -0.55 8.40 8.34 2k1cA12 ALA 208 HA -0.01 0.07 0.60 -0.75 4.34 4.25 2k1cA12 ALA 208 HB3 -0.01 0.01 0.12 -0.04 1.41 1.49 2k1cA12 ALA 209 H -0.01 0.28 -0.57 -0.55 8.40 7.54 2k1cA12 ALA 209 HA -0.02 0.11 0.66 -0.75 4.34 4.35 2k1cA12 ALA 209 HB3 -0.03 -0.01 -0.13 -0.04 1.41 1.20 2k1cA12 THR 210 H -0.02 0.04 0.13 -0.55 8.28 7.88 2k1cA12 THR 210 HA -0.00 0.38 0.92 -0.75 4.39 4.93 2k1cA12 THR 210 HB 0.00 -0.08 0.17 -0.04 4.32 4.38 2k1cA12 THR 210 HG23 -0.00 0.06 -0.11 -0.04 1.22 1.13 2k1cA12 LEU 211 H 0.01 0.24 0.14 -0.55 8.37 8.22 2k1cA12 LEU 211 HA 0.05 0.18 0.40 -0.75 4.35 4.22 2k1cA12 LEU 211 HB2 0.04 0.12 0.07 -0.04 1.64 1.83 2k1cA12 LEU 211 HB3 0.02 -0.03 0.12 -0.04 1.64 1.72 2k1cA12 LEU 211 HG 0.21 -0.02 -0.04 -0.04 1.64 1.75 2k1cA12 LEU 211 HD13 -0.11 0.02 -0.03 -0.04 0.93 0.77 2k1cA12 LEU 211 HD23 0.02 0.00 -0.20 -0.04 0.89 0.67 2k1cA12 GLU 212 H 0.01 0.10 -0.17 -0.55 8.60 8.00 2k1cA12 GLU 212 HA 0.04 0.13 0.44 -0.75 4.29 4.15 2k1cA12 GLU 212 HB2 0.00 -0.01 0.08 -0.04 2.09 2.12 2k1cA12 GLU 212 HB3 0.00 0.07 -0.07 -0.04 1.99 1.94 2k1cA12 GLU 212 HG2 0.01 0.01 0.00 -0.04 2.34 2.32 2k1cA12 GLU 212 HG3 -0.00 0.05 -0.01 -0.04 2.34 2.34 2k1cA12 GLU 213 H -0.01 0.00 -0.31 -0.55 8.60 7.73 2k1cA12 GLU 213 HA -0.03 0.11 0.54 -0.75 4.29 4.16 2k1cA12 GLU 213 HB2 -0.04 0.04 0.18 -0.04 2.09 2.24 2k1cA12 GLU 213 HB3 -0.04 0.12 0.02 -0.04 1.99 2.04 2k1cA12 GLU 213 HG2 -0.02 -0.09 0.05 -0.04 2.34 2.25 2k1cA12 GLU 213 HG3 -0.02 0.07 0.10 -0.04 2.34 2.45 2k1cA12 MET 214 H -0.08 0.54 -0.20 -0.55 8.47 8.19 2k1cA12 MET 214 HA -0.22 0.07 0.38 -0.75 4.52 4.00 2k1cA12 MET 214 HB2 -0.27 0.11 0.08 -0.04 2.15 2.02 2k1cA12 MET 214 HB3 -0.73 -0.00 -0.04 -0.04 2.03 1.22 2k1cA12 MET 214 HG2 -0.09 0.25 -0.14 -0.04 2.63 2.61 2k1cA12 MET 214 HG3 -0.14 0.01 -0.12 -0.04 2.56 2.27 2k1cA12 MET 214 HE3 -0.21 0.01 -0.22 -0.04 2.10 1.63 2k1cA12 MET 215 H -0.04 0.32 -0.42 -0.55 8.47 7.79 2k1cA12 MET 215 HA 0.11 -0.04 0.43 -0.75 4.52 4.27 2k1cA12 MET 215 HB2 0.05 0.27 0.18 -0.04 2.15 2.60 2k1cA12 MET 215 HB3 0.09 -0.06 -0.03 -0.04 2.03 1.98 2k1cA12 MET 215 HG2 0.32 -0.10 -0.15 -0.04 2.63 2.66 2k1cA12 MET 215 HG3 0.21 0.30 0.04 -0.04 2.56 3.07 2k1cA12 MET 215 HE3 0.05 -0.00 -0.09 -0.04 2.10 2.02 2k1cA12 THR 216 H -0.03 0.37 -0.20 -0.55 8.28 7.88 2k1cA12 THR 216 HA -0.00 0.07 0.44 -0.75 4.39 4.14 2k1cA12 THR 216 HB -0.01 -0.01 0.10 -0.04 4.32 4.37 2k1cA12 THR 216 HG23 -0.03 0.03 -0.02 -0.04 1.22 1.17 2k1cA12 ALA 217 H -0.08 0.44 -0.28 -0.55 8.40 7.94 2k1cA12 ALA 217 HA -0.05 0.07 0.50 -0.75 4.34 4.11 2k1cA12 ALA 217 HB3 -0.11 0.02 0.07 -0.04 1.41 1.35 2k1cA12 CYS 218 H -0.08 0.26 -0.70 -0.55 8.50 7.42 2k1cA12 CYS 218 HA -0.05 0.09 0.57 -0.75 4.58 4.44 2k1cA12 CYS 218 HB2 -0.11 0.12 0.18 -0.04 2.97 3.11 2k1cA12 CYS 218 HB3 0.04 0.15 0.23 -0.04 2.97 3.35 2k1cA12 GLN 219 H -0.02 0.27 -0.99 -0.55 8.47 7.18 2k1cA12 GLN 219 HA 0.00 -0.01 0.45 -0.75 4.36 4.04 2k1cA12 GLN 219 HB2 0.00 -0.07 0.10 -0.04 2.15 2.15 2k1cA12 GLN 219 HB3 -0.00 0.10 0.16 -0.04 2.02 2.23 2k1cA12 GLN 219 HG2 -0.02 0.09 0.09 -0.04 2.40 2.52 2k1cA12 GLN 219 HG3 -0.01 -0.04 0.14 -0.04 2.39 2.44 2k1cA12 GLN 219 HE21 -0.01 -0.05 0.02 -0.04 6.97 6.89 2k1cA12 GLN 219 HE22 -0.01 -0.01 0.03 -0.04 7.69 7.67 2k1cA12 GLY 220 H 0.00 0.42 0.32 -0.55 8.43 8.63 2k1cA12 GLY 220 HA2 -0.01 0.04 0.27 -0.51 4.01 3.80 2k1cA12 GLY 220 HA3 -0.00 0.09 0.54 -0.51 4.01 4.13 2k1cA12 VAL 221 H -0.00 0.21 -0.12 -0.55 8.24 7.78 2k1cA12 VAL 221 HA -0.01 0.13 0.93 -0.75 4.13 4.43 2k1cA12 VAL 221 HB -0.02 0.11 -0.10 -0.04 2.12 2.07 2k1cA12 VAL 221 HG13 -0.01 -0.00 0.03 -0.04 0.97 0.95 2k1cA12 VAL 221 HG23 -0.01 0.00 -0.18 -0.04 0.95 0.72 2k1cA12 GLY 222 H -0.00 0.13 0.11 -0.55 8.43 8.12 2k1cA12 GLY 222 HA2 -0.00 -0.02 0.34 -0.51 4.01 3.82 2k1cA12 GLY 222 HA3 0.00 0.25 0.89 -0.51 4.01 4.64 2k1cA12 GLY 223 H -0.00 0.04 -0.10 -0.55 8.43 7.81 2k1cA12 GLY 223 HA2 -0.00 0.05 0.32 -0.51 4.01 3.87 2k1cA12 GLY 223 HA3 -0.01 0.18 0.55 -0.51 4.01 4.23 2k1cA12 PRO 224 HA 0.01 0.18 0.44 -0.51 4.44 4.56 2k1cA12 PRO 224 HB2 0.03 0.15 0.07 -0.04 2.28 2.49 2k1cA12 PRO 224 HB3 0.02 0.02 0.16 -0.04 2.02 2.18 2k1cA12 PRO 224 HG2 0.01 0.05 0.03 -0.04 2.03 2.08 2k1cA12 PRO 224 HG3 0.01 0.02 0.07 -0.04 2.03 2.08 2k1cA12 PRO 224 HD2 0.00 0.14 0.01 -0.04 3.68 3.79 2k1cA12 PRO 224 HD3 0.00 0.08 0.16 -0.04 3.65 3.85 2k1cA12 GLY 225 H -0.03 0.04 -0.94 -0.55 8.43 6.96 2k1cA12 GLY 225 HA2 -0.11 0.02 0.28 -0.51 4.01 3.68 2k1cA12 GLY 225 HA3 -0.12 0.11 0.55 -0.51 4.01 4.04 2k1cA12 HIS 226 H 0.04 0.54 0.03 -0.55 8.41 8.48 2k1cA12 HIS 226 HA 0.00 0.15 0.80 -0.75 4.63 4.83 2k1cA12 HIS 226 HB2 0.00 -0.01 0.02 -0.04 3.26 3.24 2k1cA12 HIS 226 HB3 0.00 0.08 -0.09 -0.04 3.20 3.15 2k1cA12 HIS 226 HD2 0.00 0.05 0.02 -0.04 6.97 7.00 2k1cA12 HIS 226 HE1 0.00 -0.01 -0.04 -0.04 7.75 7.67 2k1cA12 LYS 227 H 0.08 0.19 0.05 -0.55 8.42 8.19 2k1cA12 LYS 227 HA 0.04 0.12 0.80 -0.75 4.32 4.52 2k1cA12 LYS 227 HB2 0.02 0.00 0.05 -0.04 1.87 1.91 2k1cA12 LYS 227 HB3 0.03 0.02 0.24 -0.04 1.79 2.03 2k1cA12 LYS 227 HG2 0.02 0.00 0.02 -0.04 1.46 1.46 2k1cA12 LYS 227 HG3 0.01 -0.01 0.02 -0.04 1.46 1.44 2k1cA12 LYS 227 HD2 0.02 0.04 -0.28 -0.04 1.69 1.43 2k1cA12 LYS 227 HD3 0.01 -0.02 -0.04 -0.04 1.68 1.59 2k1cA12 LYS 227 HE2 0.01 -0.01 0.01 -0.04 2.99 2.96 2k1cA12 LYS 227 HE3 0.02 0.02 0.08 -0.04 2.99 3.07 2k1cA12 ALA 228 H 0.05 0.28 -0.15 -0.55 8.40 8.03 2k1cA12 ALA 228 HA 0.02 -0.00 0.31 -0.75 4.34 3.92 2k1cA12 ALA 228 HB3 0.01 0.06 -0.02 -0.04 1.41 1.43 2k1cA12 ARG 229 H -0.00 0.14 0.13 -0.55 8.46 8.17 2k1cA12 ARG 229 HA -0.02 0.22 0.91 -0.75 4.34 4.70 2k1cA12 ARG 229 HB2 -0.03 -0.03 0.01 -0.04 1.90 1.81 2k1cA12 ARG 229 HB3 -0.04 0.06 -0.08 -0.04 1.80 1.70 2k1cA12 ARG 229 HG2 -0.11 0.07 -0.10 -0.04 1.67 1.48 2k1cA12 ARG 229 HG3 -0.05 -0.06 -0.24 -0.04 1.67 1.27 2k1cA12 ARG 229 HD2 -0.05 -0.01 -0.05 -0.04 3.22 3.06 2k1cA12 ARG 229 HD3 -0.08 0.02 -0.05 -0.04 3.22 3.07 2k1cA12 VAL 230 H -0.01 0.18 0.08 -0.55 8.24 7.93 2k1cA12 VAL 230 HA -0.00 0.06 0.54 -0.75 4.13 3.97 2k1cA12 VAL 230 HB -0.01 -0.00 0.20 -0.04 2.12 2.27 2k1cA12 VAL 230 HG13 -0.00 0.01 -0.06 -0.04 0.97 0.87 2k1cA12 VAL 230 HG23 0.00 0.01 0.03 -0.04 0.95 0.95 2k1cA12 LEU 231 H -0.01 0.22 0.17 -0.55 8.37 8.21 2k1cA12 LEU 231 HA -0.01 0.13 0.28 -0.75 4.35 3.99 2k1cA12 LEU 231 HB2 -0.01 0.11 -0.30 -0.04 1.64 1.40 2k1cA12 LEU 231 HB3 -0.01 0.02 -0.10 -0.04 1.64 1.50 2k1cA12 LEU 231 HG -0.01 -0.02 0.03 -0.04 1.64 1.61 2k1cA12 LEU 231 HD13 -0.01 0.00 0.05 -0.04 0.93 0.93 2k1cA12 LEU 231 HD23 -0.01 -0.00 -0.02 -0.04 0.89 0.81