============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. TYR 12 0.840 -6.718 -0.574 -2.157 -99.200 -91.000 PHE 21 1.000 1.104 -1.495 -1.157 -99.200 -91.000 HIS 30 0.900 4.257 -4.524 1.893 -99.200 -91.000 HIS 34 0.900 5.115 -5.532 6.720 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ytbA6 GLY 185 HA2 -0.00 -0.05 0.13 -0.51 4.01 3.58 2ytbA6 GLY 185 HA3 -0.00 -0.03 0.16 -0.51 4.01 3.63 2ytbA6 SER 186 H -0.00 0.06 0.08 -0.55 8.46 8.06 2ytbA6 SER 186 HA -0.00 0.09 0.63 -0.75 4.49 4.45 2ytbA6 SER 186 HB2 -0.00 -0.01 0.12 -0.04 3.95 4.02 2ytbA6 SER 186 HB3 -0.00 0.02 0.05 -0.04 3.93 3.96 2ytbA6 SER 187 H -0.00 0.25 0.26 -0.55 8.46 8.42 2ytbA6 SER 187 HA -0.00 0.09 0.46 -0.75 4.49 4.28 2ytbA6 SER 187 HB2 -0.00 -0.02 0.13 -0.04 3.95 4.02 2ytbA6 SER 187 HB3 -0.00 0.10 -0.49 -0.04 3.93 3.50 2ytbA6 GLY 188 H -0.00 0.29 0.15 -0.55 8.43 8.32 2ytbA6 GLY 188 HA2 -0.00 0.04 0.54 -0.51 4.01 4.08 2ytbA6 GLY 188 HA3 -0.00 0.05 0.26 -0.51 4.01 3.80 2ytbA6 SER 189 H -0.01 0.06 0.10 -0.55 8.46 8.07 2ytbA6 SER 189 HA -0.01 0.24 0.79 -0.75 4.49 4.76 2ytbA6 SER 189 HB2 -0.01 -0.12 0.15 -0.04 3.95 3.93 2ytbA6 SER 189 HB3 -0.01 0.09 -0.06 -0.04 3.93 3.91 2ytbA6 SER 190 H -0.01 0.02 0.09 -0.55 8.46 8.02 2ytbA6 SER 190 HA -0.01 -0.04 0.33 -0.75 4.49 4.03 2ytbA6 SER 190 HB2 -0.01 0.22 0.17 -0.04 3.95 4.29 2ytbA6 SER 190 HB3 -0.01 -0.03 0.08 -0.04 3.93 3.93 2ytbA6 GLY 191 H -0.01 0.06 -0.12 -0.55 8.43 7.80 2ytbA6 GLY 191 HA2 -0.02 -0.03 0.32 -0.51 4.01 3.76 2ytbA6 GLY 191 HA3 -0.02 0.19 0.39 -0.51 4.01 4.06 2ytbA6 GLY 192 H -0.02 0.09 -0.05 -0.55 8.43 7.91 2ytbA6 GLY 192 HA2 -0.02 -0.05 0.32 -0.51 4.01 3.74 2ytbA6 GLY 192 HA3 -0.02 0.22 0.55 -0.51 4.01 4.25 2ytbA6 GLU 193 H -0.01 0.03 0.14 -0.55 8.60 8.22 2ytbA6 GLU 193 HA -0.01 0.25 0.90 -0.75 4.29 4.68 2ytbA6 GLU 193 HB2 -0.00 -0.06 0.08 -0.04 2.09 2.07 2ytbA6 GLU 193 HB3 0.00 0.04 -0.02 -0.04 1.99 1.97 2ytbA6 GLU 193 HG2 -0.01 0.08 -0.05 -0.04 2.34 2.32 2ytbA6 GLU 193 HG3 -0.00 -0.03 -0.05 -0.04 2.34 2.21 2ytbA6 LYS 194 H 0.02 -0.13 0.08 -0.55 8.42 7.83 2ytbA6 LYS 194 HA 0.03 0.16 0.61 -0.75 4.32 4.37 2ytbA6 LYS 194 HB2 0.10 -0.05 0.06 -0.04 1.87 1.94 2ytbA6 LYS 194 HB3 0.22 0.06 0.19 -0.04 1.79 2.22 2ytbA6 LYS 194 HG2 0.05 -0.12 -0.04 -0.04 1.46 1.31 2ytbA6 LYS 194 HG3 0.10 -0.08 -0.21 -0.04 1.46 1.23 2ytbA6 LYS 194 HD2 0.11 -0.06 0.13 -0.04 1.69 1.83 2ytbA6 LYS 194 HD3 0.14 0.07 0.15 -0.04 1.68 2.01 2ytbA6 LYS 194 HE2 0.04 -0.02 -0.18 -0.04 2.99 2.79 2ytbA6 LYS 194 HE3 0.04 -0.04 -0.02 -0.04 2.99 2.93 2ytbA6 PRO 195 HA -0.11 0.13 0.37 -0.51 4.44 4.32 2ytbA6 PRO 195 HB2 -0.44 -0.00 -0.02 -0.04 2.28 1.78 2ytbA6 PRO 195 HB3 -0.19 0.05 0.10 -0.04 2.02 1.94 2ytbA6 PRO 195 HG2 -1.11 -0.02 0.03 -0.04 2.03 0.89 2ytbA6 PRO 195 HG3 -0.26 0.05 0.08 -0.04 2.03 1.86 2ytbA6 PRO 195 HD2 0.04 0.12 0.26 -0.04 3.68 4.05 2ytbA6 PRO 195 HD3 -0.05 0.19 0.23 -0.04 3.65 3.97 2ytbA6 TYR 196 H -0.02 0.15 -0.26 -0.55 8.29 7.61 2ytbA6 TYR 196 HA 0.08 0.10 0.60 -0.75 4.56 4.59 2ytbA6 TYR 196 HB2 0.21 0.04 0.11 -0.04 3.06 3.38 2ytbA6 TYR 196 HB3 0.13 -0.03 -0.04 -0.04 2.98 3.00 2ytbA6 TYR 196 HD2 0.05 0.15 -0.13 -0.04 7.15 7.18 2ytbA6 TYR 196 HE2 0.02 0.11 -0.04 -0.04 6.85 6.90 2ytbA6 ARG 197 H 0.13 0.29 0.10 -0.55 8.46 8.42 2ytbA6 ARG 197 HA 0.13 0.21 0.96 -0.75 4.34 4.88 2ytbA6 ARG 197 HB2 0.03 0.03 -0.14 -0.04 1.90 1.78 2ytbA6 ARG 197 HB3 0.04 -0.01 0.03 -0.04 1.80 1.82 2ytbA6 ARG 197 HG2 0.02 -0.09 -0.19 -0.04 1.67 1.37 2ytbA6 ARG 197 HG3 0.02 0.21 -0.10 -0.04 1.67 1.76 2ytbA6 ARG 197 HD2 -0.02 0.08 -0.11 -0.04 3.22 3.13 2ytbA6 ARG 197 HD3 -0.00 -0.05 -0.07 -0.04 3.22 3.06 2ytbA6 CYS 198 H 0.23 0.18 0.01 -0.55 8.50 8.38 2ytbA6 CYS 198 HA 0.13 0.08 0.51 -0.75 4.58 4.54 2ytbA6 CYS 198 HB2 0.37 0.09 0.08 -0.04 2.97 3.47 2ytbA6 CYS 198 HB3 0.19 -0.19 0.16 -0.04 2.97 3.09 2ytbA6 ASP 199 H 0.03 0.17 0.25 -0.55 8.40 8.30 2ytbA6 ASP 199 HA 0.01 0.24 0.67 -0.75 4.63 4.79 2ytbA6 ASP 199 HB2 -0.00 -0.04 0.11 -0.04 2.71 2.74 2ytbA6 ASP 199 HB3 -0.01 0.05 0.09 -0.04 2.70 2.79 2ytbA6 GLN 200 H -0.07 -0.08 -0.08 -0.55 8.47 7.69 2ytbA6 GLN 200 HA -0.13 0.19 0.52 -0.75 4.36 4.18 2ytbA6 GLN 200 HB2 -1.10 -0.09 0.05 -0.04 2.15 0.97 2ytbA6 GLN 200 HB3 -0.92 0.11 0.01 -0.04 2.02 1.18 2ytbA6 GLN 200 HG2 -0.18 -0.09 0.01 -0.04 2.40 2.10 2ytbA6 GLN 200 HG3 -0.35 -0.02 0.03 -0.04 2.39 2.01 2ytbA6 GLN 200 HE21 -0.06 -0.06 -0.02 -0.04 6.97 6.79 2ytbA6 GLN 200 HE22 -0.03 0.05 -0.04 -0.04 7.69 7.63 2ytbA6 CYS 201 H 0.06 -0.21 -0.20 -0.55 8.50 7.60 2ytbA6 CYS 201 HA 0.12 0.29 0.86 -0.75 4.58 5.10 2ytbA6 CYS 201 HB2 0.18 0.07 -0.05 -0.04 2.97 3.13 2ytbA6 CYS 201 HB3 0.45 0.03 -0.12 -0.04 2.97 3.30 2ytbA6 GLY 202 H 0.07 -0.18 -0.06 -0.55 8.43 7.71 2ytbA6 GLY 202 HA2 0.01 0.20 0.36 -0.51 4.01 4.08 2ytbA6 GLY 202 HA3 0.01 0.18 0.75 -0.51 4.01 4.44 2ytbA6 LYS 203 H 0.01 -0.06 0.19 -0.55 8.42 8.00 2ytbA6 LYS 203 HA -0.15 0.31 0.88 -0.75 4.32 4.61 2ytbA6 LYS 203 HB2 -0.17 -0.12 0.03 -0.04 1.87 1.57 2ytbA6 LYS 203 HB3 -0.69 0.00 0.06 -0.04 1.79 1.11 2ytbA6 LYS 203 HG2 -0.11 0.15 -0.14 -0.04 1.46 1.32 2ytbA6 LYS 203 HG3 -0.13 -0.01 -0.06 -0.04 1.46 1.22 2ytbA6 LYS 203 HD2 -0.24 -0.01 0.02 -0.04 1.69 1.43 2ytbA6 LYS 203 HD3 -0.37 -0.11 0.14 -0.04 1.68 1.29 2ytbA6 LYS 203 HE2 -0.11 0.08 0.03 -0.04 2.99 2.96 2ytbA6 LYS 203 HE3 -0.07 0.01 -0.01 -0.04 2.99 2.88 2ytbA6 ALA 204 H -0.50 0.23 0.19 -0.55 8.40 7.77 2ytbA6 ALA 204 HA -0.12 0.33 1.02 -0.75 4.34 4.81 2ytbA6 ALA 204 HB3 -0.10 0.01 -0.04 -0.04 1.41 1.24 2ytbA6 PHE 205 H 0.19 0.80 0.31 -0.55 8.34 9.08 2ytbA6 PHE 205 HA -0.00 0.16 0.93 -0.75 4.62 4.96 2ytbA6 PHE 205 HB2 -0.02 0.07 0.01 -0.04 3.15 3.17 2ytbA6 PHE 205 HB3 -0.07 -0.12 0.09 -0.04 3.06 2.91 2ytbA6 PHE 205 HD2 -0.00 0.03 -0.19 -0.04 7.28 7.08 2ytbA6 PHE 205 HE2 -0.11 -0.03 -0.12 -0.04 7.38 7.08 2ytbA6 PHE 205 HZ -0.76 0.02 -0.07 -0.04 7.32 6.47 2ytbA6 SER 206 H 0.11 0.14 0.19 -0.55 8.46 8.36 2ytbA6 SER 206 HA 0.16 0.14 0.65 -0.75 4.49 4.68 2ytbA6 SER 206 HB2 0.05 0.03 0.02 -0.04 3.95 4.00 2ytbA6 SER 206 HB3 0.05 0.05 0.10 -0.04 3.93 4.09 2ytbA6 GLN 207 H -0.06 0.02 0.04 -0.55 8.47 7.92 2ytbA6 GLN 207 HA -0.36 0.30 0.92 -0.75 4.36 4.47 2ytbA6 GLN 207 HB2 -0.12 -0.05 0.04 -0.04 2.15 1.98 2ytbA6 GLN 207 HB3 -0.17 -0.11 0.11 -0.04 2.02 1.81 2ytbA6 GLN 207 HG2 -0.03 0.00 -0.36 -0.04 2.40 1.97 2ytbA6 GLN 207 HG3 -0.04 0.04 -0.02 -0.04 2.39 2.33 2ytbA6 GLN 207 HE21 0.02 0.01 -0.03 -0.04 6.97 6.92 2ytbA6 GLN 207 HE22 0.02 0.03 0.03 -0.04 7.69 7.73 2ytbA6 LYS 208 H -0.48 0.21 0.15 -0.55 8.42 7.75 2ytbA6 LYS 208 HA -0.62 0.17 0.52 -0.75 4.32 3.63 2ytbA6 LYS 208 HB2 0.00 0.06 0.13 -0.04 1.87 2.02 2ytbA6 LYS 208 HB3 -0.07 0.00 0.10 -0.04 1.79 1.78 2ytbA6 LYS 208 HG2 0.19 0.00 0.02 -0.04 1.46 1.64 2ytbA6 LYS 208 HG3 0.23 0.07 -0.00 -0.04 1.46 1.72 2ytbA6 LYS 208 HD2 0.04 0.06 -0.05 -0.04 1.69 1.70 2ytbA6 LYS 208 HD3 -0.03 -0.04 -0.25 -0.04 1.68 1.32 2ytbA6 LYS 208 HE2 -0.03 -0.10 -0.08 -0.04 2.99 2.74 2ytbA6 LYS 208 HE3 0.07 0.03 -0.04 -0.04 2.99 3.01 2ytbA6 GLY 209 H -0.16 0.13 0.07 -0.55 8.43 7.93 2ytbA6 GLY 209 HA2 -0.09 0.13 0.37 -0.51 4.01 3.90 2ytbA6 GLY 209 HA3 -0.09 0.12 0.30 -0.51 4.01 3.83 2ytbA6 SER 210 H -0.16 0.02 -0.43 -0.55 8.46 7.35 2ytbA6 SER 210 HA -0.08 0.11 0.31 -0.75 4.49 4.08 2ytbA6 SER 210 HB2 -0.07 0.07 -0.03 -0.04 3.95 3.88 2ytbA6 SER 210 HB3 0.02 0.08 0.05 -0.04 3.93 4.04 2ytbA6 LEU 211 H -0.38 0.31 -0.41 -0.55 8.37 7.34 2ytbA6 LEU 211 HA -1.21 0.05 0.46 -0.75 4.35 2.90 2ytbA6 LEU 211 HB2 -0.91 -0.03 0.03 -0.04 1.64 0.70 2ytbA6 LEU 211 HB3 -0.31 0.23 0.17 -0.04 1.64 1.69 2ytbA6 LEU 211 HG -0.11 0.03 -0.27 -0.04 1.64 1.25 2ytbA6 LEU 211 HD13 -0.21 -0.03 0.00 -0.04 0.93 0.65 2ytbA6 LEU 211 HD23 0.08 -0.01 -0.10 -0.04 0.89 0.83 2ytbA6 ILE 212 H -0.18 0.38 -0.15 -0.55 8.25 7.76 2ytbA6 ILE 212 HA -0.06 0.02 0.42 -0.75 4.18 3.80 2ytbA6 ILE 212 HB -0.07 0.14 0.13 -0.04 1.89 2.05 2ytbA6 ILE 212 HG12 -0.05 -0.02 -0.01 -0.04 1.49 1.37 2ytbA6 ILE 212 HG13 -0.10 0.11 -0.00 -0.04 1.21 1.18 2ytbA6 ILE 212 HG23 -0.03 -0.00 0.04 -0.04 0.93 0.89 2ytbA6 ILE 212 HD13 -0.04 -0.02 -0.04 -0.04 0.88 0.74 2ytbA6 VAL 213 H -0.10 0.35 -0.37 -0.55 8.24 7.58 2ytbA6 VAL 213 HA -0.03 0.14 0.54 -0.75 4.13 4.02 2ytbA6 VAL 213 HB -0.02 0.11 0.05 -0.04 2.12 2.22 2ytbA6 VAL 213 HG13 -0.01 -0.01 0.08 -0.04 0.97 1.00 2ytbA6 VAL 213 HG23 -0.04 0.03 -0.00 -0.04 0.95 0.90 2ytbA6 HIS 214 H -0.03 0.31 -0.51 -0.55 8.41 7.63 2ytbA6 HIS 214 HA -0.02 0.17 0.76 -0.75 4.63 4.79 2ytbA6 HIS 214 HB2 0.07 0.01 0.06 -0.04 3.26 3.37 2ytbA6 HIS 214 HB3 -0.24 0.11 0.21 -0.04 3.20 3.24 2ytbA6 HIS 214 HD2 0.14 0.01 -0.11 -0.04 6.97 6.96 2ytbA6 HIS 214 HE1 0.15 0.05 -0.06 -0.04 7.75 7.85 2ytbA6 ILE 215 H -0.03 0.43 0.02 -0.55 8.25 8.12 2ytbA6 ILE 215 HA -0.05 -0.05 0.41 -0.75 4.18 3.74 2ytbA6 ILE 215 HB -0.02 0.20 0.09 -0.04 1.89 2.11 2ytbA6 ILE 215 HG12 0.07 -0.09 0.04 -0.04 1.49 1.47 2ytbA6 ILE 215 HG13 0.03 0.22 0.11 -0.04 1.21 1.52 2ytbA6 ILE 215 HG23 0.02 0.04 -0.00 -0.04 0.93 0.94 2ytbA6 ILE 215 HD13 -0.00 -0.01 -0.05 -0.04 0.88 0.78 2ytbA6 ARG 216 H -0.09 0.14 -0.78 -0.55 8.46 7.17 2ytbA6 ARG 216 HA -0.05 -0.02 0.32 -0.75 4.34 3.84 2ytbA6 ARG 216 HB2 -0.07 0.08 -0.07 -0.04 1.90 1.81 2ytbA6 ARG 216 HB3 -0.05 -0.06 -0.01 -0.04 1.80 1.64 2ytbA6 ARG 216 HG2 -0.03 0.14 0.03 -0.04 1.67 1.76 2ytbA6 ARG 216 HG3 -0.04 -0.02 -0.01 -0.04 1.67 1.55 2ytbA6 ARG 216 HD2 -0.03 -0.09 0.02 -0.04 3.22 3.09 2ytbA6 ARG 216 HD3 -0.03 -0.05 0.10 -0.04 3.22 3.20 2ytbA6 VAL 217 H -0.27 0.45 -0.48 -0.55 8.24 7.40 2ytbA6 VAL 217 HA -0.15 0.09 0.52 -0.75 4.13 3.84 2ytbA6 VAL 217 HB -0.26 -0.03 0.06 -0.04 2.12 1.85 2ytbA6 VAL 217 HG13 -0.14 0.00 0.01 -0.04 0.97 0.80 2ytbA6 VAL 217 HG23 -0.88 -0.05 -0.04 -0.04 0.95 -0.06 2ytbA6 HIS 218 H -0.22 0.20 -0.24 -0.55 8.41 7.60 2ytbA6 HIS 218 HA -0.04 0.16 0.79 -0.75 4.63 4.78 2ytbA6 HIS 218 HB2 -0.08 -0.08 0.24 -0.04 3.26 3.31 2ytbA6 HIS 218 HB3 -0.02 -0.02 0.03 -0.04 3.20 3.15 2ytbA6 HIS 218 HD2 -0.17 -0.03 -0.07 -0.04 6.97 6.66 2ytbA6 HIS 218 HE1 0.07 0.12 -0.27 -0.04 7.75 7.63 2ytbA6 THR 219 H 0.07 0.15 0.20 -0.55 8.28 8.16 2ytbA6 THR 219 HA 0.02 0.16 0.83 -0.75 4.39 4.65 2ytbA6 THR 219 HB 0.01 0.06 -0.15 -0.04 4.32 4.21 2ytbA6 THR 219 HG23 0.02 0.00 -0.01 -0.04 1.22 1.18 2ytbA6 GLY 220 H 0.00 0.11 0.08 -0.55 8.43 8.07 2ytbA6 GLY 220 HA2 -0.01 0.07 0.31 -0.51 4.01 3.87 2ytbA6 GLY 220 HA3 -0.01 0.01 0.31 -0.51 4.01 3.82 2ytbA6 SER 221 H -0.02 0.22 0.14 -0.55 8.46 8.25 2ytbA6 SER 221 HA -0.01 0.17 0.81 -0.75 4.49 4.70 2ytbA6 SER 221 HB2 -0.02 0.01 -0.21 -0.04 3.95 3.69 2ytbA6 SER 221 HB3 -0.03 -0.06 0.00 -0.04 3.93 3.79 2ytbA6 GLY 222 H -0.01 0.13 -0.41 -0.55 8.43 7.59 2ytbA6 GLY 222 HA2 -0.01 0.02 0.31 -0.51 4.01 3.82 2ytbA6 GLY 222 HA3 -0.02 0.14 0.52 -0.51 4.01 4.14 2ytbA6 PRO 223 HA -0.01 0.07 0.46 -0.51 4.44 4.46 2ytbA6 PRO 223 HB2 -0.01 -0.04 0.14 -0.04 2.28 2.32 2ytbA6 PRO 223 HB3 -0.01 0.07 0.11 -0.04 2.02 2.15 2ytbA6 PRO 223 HG2 -0.02 0.02 0.13 -0.04 2.03 2.13 2ytbA6 PRO 223 HG3 -0.02 0.12 0.07 -0.04 2.03 2.16 2ytbA6 PRO 223 HD2 -0.02 0.00 -0.03 -0.04 3.68 3.60 2ytbA6 PRO 223 HD3 -0.02 0.18 0.07 -0.04 3.65 3.84 2ytbA6 SER 224 H -0.01 0.31 0.23 -0.55 8.46 8.45 2ytbA6 SER 224 HA -0.01 0.17 0.76 -0.75 4.49 4.66 2ytbA6 SER 224 HB2 -0.01 0.04 0.13 -0.04 3.95 4.08 2ytbA6 SER 224 HB3 -0.00 0.01 0.19 -0.04 3.93 4.09 2ytbA6 SER 225 H -0.01 0.09 -0.45 -0.55 8.46 7.54 2ytbA6 SER 225 HA -0.00 0.19 0.69 -0.75 4.49 4.61 2ytbA6 SER 225 HB2 -0.01 -0.06 0.02 -0.04 3.95 3.86 2ytbA6 SER 225 HB3 -0.00 0.03 -0.06 -0.04 3.93 3.86 2ytbA6 GLY 226 H -0.01 0.02 -0.12 -0.55 8.43 7.77 2ytbA6 GLY 226 HA2 -0.00 0.08 0.07 -0.51 4.01 3.64 2ytbA6 GLY 226 HA3 -0.00 0.24 0.58 -0.51 4.01 4.32