============================================================================= 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 -6.832 -0.611 -2.090 -99.200 -91.000 PHE 21 1.000 1.096 -1.547 -1.049 -99.200 -91.000 HIS 30 0.900 4.225 -4.536 1.892 -99.200 -91.000 HIS 34 0.900 5.113 -5.534 6.731 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ytbA9 GLY 185 HA2 -0.00 -0.06 0.16 -0.51 4.01 3.59 2ytbA9 GLY 185 HA3 -0.01 -0.07 0.05 -0.51 4.01 3.48 2ytbA9 SER 186 H -0.00 0.06 0.05 -0.55 8.46 8.02 2ytbA9 SER 186 HA -0.00 0.22 0.72 -0.75 4.49 4.67 2ytbA9 SER 186 HB2 -0.00 0.02 -0.03 -0.04 3.95 3.90 2ytbA9 SER 186 HB3 -0.00 0.05 0.06 -0.04 3.93 3.99 2ytbA9 SER 187 H -0.00 0.07 -0.00 -0.55 8.46 7.98 2ytbA9 SER 187 HA -0.00 0.20 0.86 -0.75 4.49 4.79 2ytbA9 SER 187 HB2 -0.00 0.00 0.18 -0.04 3.95 4.09 2ytbA9 SER 187 HB3 -0.00 0.05 0.04 -0.04 3.93 3.97 2ytbA9 GLY 188 H -0.01 0.16 -0.13 -0.55 8.43 7.90 2ytbA9 GLY 188 HA2 -0.00 0.17 0.60 -0.51 4.01 4.27 2ytbA9 GLY 188 HA3 -0.00 0.00 0.18 -0.51 4.01 3.68 2ytbA9 SER 189 H -0.01 0.11 0.01 -0.55 8.46 8.02 2ytbA9 SER 189 HA -0.01 0.03 0.30 -0.75 4.49 4.06 2ytbA9 SER 189 HB2 -0.01 0.15 0.17 -0.04 3.95 4.23 2ytbA9 SER 189 HB3 -0.01 -0.01 0.03 -0.04 3.93 3.91 2ytbA9 SER 190 H -0.01 0.15 -0.00 -0.55 8.46 8.06 2ytbA9 SER 190 HA -0.00 0.21 0.86 -0.75 4.49 4.80 2ytbA9 SER 190 HB2 -0.00 0.02 -0.00 -0.04 3.95 3.92 2ytbA9 SER 190 HB3 -0.00 0.03 -0.26 -0.04 3.93 3.65 2ytbA9 GLY 191 H -0.00 0.22 0.07 -0.55 8.43 8.17 2ytbA9 GLY 191 HA2 -0.00 0.03 0.32 -0.51 4.01 3.84 2ytbA9 GLY 191 HA3 -0.01 0.17 0.93 -0.51 4.01 4.59 2ytbA9 GLY 192 H -0.01 0.24 -0.03 -0.55 8.43 8.09 2ytbA9 GLY 192 HA2 -0.00 0.08 0.51 -0.51 4.01 4.08 2ytbA9 GLY 192 HA3 0.00 0.03 0.26 -0.51 4.01 3.80 2ytbA9 GLU 193 H -0.00 0.17 0.01 -0.55 8.60 8.23 2ytbA9 GLU 193 HA -0.01 0.13 0.81 -0.75 4.29 4.47 2ytbA9 GLU 193 HB2 -0.01 -0.04 0.04 -0.04 2.09 2.04 2ytbA9 GLU 193 HB3 -0.01 0.11 -0.11 -0.04 1.99 1.94 2ytbA9 GLU 193 HG2 -0.01 0.03 -0.03 -0.04 2.34 2.29 2ytbA9 GLU 193 HG3 -0.01 -0.06 -0.12 -0.04 2.34 2.11 2ytbA9 LYS 194 H 0.01 0.12 0.10 -0.55 8.42 8.10 2ytbA9 LYS 194 HA 0.01 0.16 0.64 -0.75 4.32 4.38 2ytbA9 LYS 194 HB2 0.13 0.02 0.04 -0.04 1.87 2.02 2ytbA9 LYS 194 HB3 0.19 0.04 0.18 -0.04 1.79 2.16 2ytbA9 LYS 194 HG2 0.04 -0.01 -0.05 -0.04 1.46 1.39 2ytbA9 LYS 194 HG3 0.09 -0.10 -0.35 -0.04 1.46 1.07 2ytbA9 LYS 194 HD2 0.06 -0.06 -0.04 -0.04 1.69 1.61 2ytbA9 LYS 194 HD3 0.08 0.06 0.00 -0.04 1.68 1.78 2ytbA9 LYS 194 HE2 0.02 0.08 -0.44 -0.04 2.99 2.61 2ytbA9 LYS 194 HE3 0.02 -0.03 -0.60 -0.04 2.99 2.33 2ytbA9 PRO 195 HA -0.13 0.12 0.37 -0.51 4.44 4.30 2ytbA9 PRO 195 HB2 -0.45 -0.00 0.00 -0.04 2.28 1.79 2ytbA9 PRO 195 HB3 -0.20 0.05 0.10 -0.04 2.02 1.92 2ytbA9 PRO 195 HG2 -1.22 -0.01 0.01 -0.04 2.03 0.77 2ytbA9 PRO 195 HG3 -0.29 0.04 0.07 -0.04 2.03 1.82 2ytbA9 PRO 195 HD2 -0.03 0.14 0.24 -0.04 3.68 3.98 2ytbA9 PRO 195 HD3 -0.08 0.19 0.21 -0.04 3.65 3.93 2ytbA9 TYR 196 H -0.05 0.15 -0.39 -0.55 8.29 7.45 2ytbA9 TYR 196 HA 0.08 0.12 0.72 -0.75 4.56 4.72 2ytbA9 TYR 196 HB2 0.20 0.10 0.13 -0.04 3.06 3.44 2ytbA9 TYR 196 HB3 0.11 -0.05 -0.03 -0.04 2.98 2.98 2ytbA9 TYR 196 HD2 0.05 0.17 -0.16 -0.04 7.15 7.16 2ytbA9 TYR 196 HE2 0.02 0.12 -0.04 -0.04 6.85 6.91 2ytbA9 ARG 197 H 0.13 0.30 0.06 -0.55 8.46 8.39 2ytbA9 ARG 197 HA 0.14 0.20 1.00 -0.75 4.34 4.92 2ytbA9 ARG 197 HB2 0.03 0.04 -0.11 -0.04 1.90 1.82 2ytbA9 ARG 197 HB3 0.04 -0.03 0.04 -0.04 1.80 1.81 2ytbA9 ARG 197 HG2 0.03 0.15 -0.15 -0.04 1.67 1.66 2ytbA9 ARG 197 HG3 -0.00 -0.02 -0.09 -0.04 1.67 1.51 2ytbA9 ARG 197 HD2 0.01 -0.02 -0.07 -0.04 3.22 3.10 2ytbA9 ARG 197 HD3 0.03 -0.11 -0.26 -0.04 3.22 2.84 2ytbA9 CYS 198 H 0.25 0.18 0.02 -0.55 8.50 8.41 2ytbA9 CYS 198 HA 0.14 0.08 0.51 -0.75 4.58 4.55 2ytbA9 CYS 198 HB2 0.38 0.09 0.08 -0.04 2.97 3.48 2ytbA9 CYS 198 HB3 0.20 -0.17 0.15 -0.04 2.97 3.10 2ytbA9 ASP 199 H 0.03 0.17 0.26 -0.55 8.40 8.31 2ytbA9 ASP 199 HA 0.01 0.24 0.68 -0.75 4.63 4.80 2ytbA9 ASP 199 HB2 -0.00 0.05 0.09 -0.04 2.71 2.81 2ytbA9 ASP 199 HB3 0.01 0.08 0.08 -0.04 2.70 2.84 2ytbA9 GLN 200 H -0.07 -0.07 -0.03 -0.55 8.47 7.75 2ytbA9 GLN 200 HA -0.13 0.18 0.47 -0.75 4.36 4.12 2ytbA9 GLN 200 HB2 -1.08 -0.09 0.05 -0.04 2.15 0.98 2ytbA9 GLN 200 HB3 -0.94 0.11 0.01 -0.04 2.02 1.16 2ytbA9 GLN 200 HG2 -0.18 -0.11 0.04 -0.04 2.40 2.12 2ytbA9 GLN 200 HG3 -0.37 -0.01 0.04 -0.04 2.39 2.01 2ytbA9 GLN 200 HE21 -0.09 -0.02 -0.08 -0.04 6.97 6.74 2ytbA9 GLN 200 HE22 -0.05 0.04 -0.01 -0.04 7.69 7.62 2ytbA9 CYS 201 H 0.06 -0.21 -0.25 -0.55 8.50 7.56 2ytbA9 CYS 201 HA 0.12 0.29 0.85 -0.75 4.58 5.09 2ytbA9 CYS 201 HB2 0.18 0.07 -0.05 -0.04 2.97 3.13 2ytbA9 CYS 201 HB3 0.45 0.03 -0.12 -0.04 2.97 3.29 2ytbA9 GLY 202 H 0.07 -0.18 -0.09 -0.55 8.43 7.69 2ytbA9 GLY 202 HA2 0.02 0.20 0.37 -0.51 4.01 4.09 2ytbA9 GLY 202 HA3 0.01 0.17 0.74 -0.51 4.01 4.42 2ytbA9 LYS 203 H 0.01 -0.03 0.19 -0.55 8.42 8.03 2ytbA9 LYS 203 HA -0.15 0.30 0.90 -0.75 4.32 4.62 2ytbA9 LYS 203 HB2 -0.18 -0.12 0.02 -0.04 1.87 1.55 2ytbA9 LYS 203 HB3 -0.71 0.01 0.05 -0.04 1.79 1.10 2ytbA9 LYS 203 HG2 -0.18 0.07 0.06 -0.04 1.46 1.37 2ytbA9 LYS 203 HG3 -0.08 0.04 -0.18 -0.04 1.46 1.20 2ytbA9 LYS 203 HD2 -0.16 -0.03 -0.04 -0.04 1.69 1.42 2ytbA9 LYS 203 HD3 -0.36 0.01 0.01 -0.04 1.68 1.29 2ytbA9 LYS 203 HE2 -0.03 0.03 -0.03 -0.04 2.99 2.91 2ytbA9 LYS 203 HE3 -0.04 -0.01 -0.01 -0.04 2.99 2.89 2ytbA9 ALA 204 H -0.47 0.23 0.19 -0.55 8.40 7.80 2ytbA9 ALA 204 HA -0.12 0.30 1.05 -0.75 4.34 4.81 2ytbA9 ALA 204 HB3 -0.09 0.01 -0.00 -0.04 1.41 1.28 2ytbA9 PHE 205 H 0.19 0.86 0.33 -0.55 8.34 9.17 2ytbA9 PHE 205 HA 0.00 0.16 0.98 -0.75 4.62 5.01 2ytbA9 PHE 205 HB2 0.01 0.07 0.05 -0.04 3.15 3.23 2ytbA9 PHE 205 HB3 -0.05 -0.12 0.07 -0.04 3.06 2.92 2ytbA9 PHE 205 HD2 -0.00 0.06 -0.18 -0.04 7.28 7.11 2ytbA9 PHE 205 HE2 -0.11 -0.04 -0.11 -0.04 7.38 7.08 2ytbA9 PHE 205 HZ -0.84 0.02 -0.07 -0.04 7.32 6.38 2ytbA9 SER 206 H 0.12 0.15 0.18 -0.55 8.46 8.36 2ytbA9 SER 206 HA 0.16 0.14 0.55 -0.75 4.49 4.58 2ytbA9 SER 206 HB2 0.06 0.06 0.10 -0.04 3.95 4.12 2ytbA9 SER 206 HB3 0.05 -0.05 0.14 -0.04 3.93 4.03 2ytbA9 GLN 207 H -0.00 0.02 -0.01 -0.55 8.47 7.93 2ytbA9 GLN 207 HA -0.27 0.31 0.91 -0.75 4.36 4.55 2ytbA9 GLN 207 HB2 -0.12 -0.13 -0.00 -0.04 2.15 1.85 2ytbA9 GLN 207 HB3 -0.14 -0.03 0.13 -0.04 2.02 1.93 2ytbA9 GLN 207 HG2 -0.00 0.08 -0.48 -0.04 2.40 1.96 2ytbA9 GLN 207 HG3 -0.02 0.01 -0.05 -0.04 2.39 2.29 2ytbA9 GLN 207 HE21 0.01 0.03 -0.06 -0.04 6.97 6.91 2ytbA9 GLN 207 HE22 0.01 0.03 -0.01 -0.04 7.69 7.68 2ytbA9 LYS 208 H -0.54 0.20 0.14 -0.55 8.42 7.67 2ytbA9 LYS 208 HA -0.78 0.17 0.52 -0.75 4.32 3.47 2ytbA9 LYS 208 HB2 -0.20 0.07 0.13 -0.04 1.87 1.83 2ytbA9 LYS 208 HB3 -0.13 -0.01 0.09 -0.04 1.79 1.70 2ytbA9 LYS 208 HG2 0.24 0.04 0.00 -0.04 1.46 1.70 2ytbA9 LYS 208 HG3 0.11 0.07 -0.01 -0.04 1.46 1.59 2ytbA9 LYS 208 HD2 -0.05 0.00 -0.22 -0.04 1.69 1.37 2ytbA9 LYS 208 HD3 -0.09 -0.10 -0.02 -0.04 1.68 1.42 2ytbA9 LYS 208 HE2 0.03 0.05 -0.04 -0.04 2.99 2.99 2ytbA9 LYS 208 HE3 0.00 -0.00 -0.06 -0.04 2.99 2.89 2ytbA9 GLY 209 H -0.18 0.13 0.06 -0.55 8.43 7.90 2ytbA9 GLY 209 HA2 -0.10 0.11 0.36 -0.51 4.01 3.87 2ytbA9 GLY 209 HA3 -0.09 0.12 0.29 -0.51 4.01 3.82 2ytbA9 SER 210 H -0.15 0.03 -0.45 -0.55 8.46 7.34 2ytbA9 SER 210 HA -0.07 0.10 0.31 -0.75 4.49 4.07 2ytbA9 SER 210 HB2 -0.02 0.08 -0.04 -0.04 3.95 3.93 2ytbA9 SER 210 HB3 0.04 0.08 0.05 -0.04 3.93 4.06 2ytbA9 LEU 211 H -0.38 0.32 -0.41 -0.55 8.37 7.36 2ytbA9 LEU 211 HA -1.23 0.06 0.45 -0.75 4.35 2.87 2ytbA9 LEU 211 HB2 -0.98 -0.01 0.04 -0.04 1.64 0.64 2ytbA9 LEU 211 HB3 -0.34 0.23 0.16 -0.04 1.64 1.66 2ytbA9 LEU 211 HG -0.14 0.02 -0.29 -0.04 1.64 1.20 2ytbA9 LEU 211 HD13 -0.25 -0.03 -0.01 -0.04 0.93 0.60 2ytbA9 LEU 211 HD23 0.06 -0.00 -0.10 -0.04 0.89 0.80 2ytbA9 ILE 212 H -0.19 0.39 -0.15 -0.55 8.25 7.75 2ytbA9 ILE 212 HA -0.07 0.02 0.40 -0.75 4.18 3.78 2ytbA9 ILE 212 HB -0.07 0.15 0.11 -0.04 1.89 2.03 2ytbA9 ILE 212 HG12 -0.06 -0.01 -0.02 -0.04 1.49 1.36 2ytbA9 ILE 212 HG13 -0.11 0.12 -0.01 -0.04 1.21 1.16 2ytbA9 ILE 212 HG23 -0.04 -0.01 0.00 -0.04 0.93 0.85 2ytbA9 ILE 212 HD13 -0.05 -0.02 -0.05 -0.04 0.88 0.73 2ytbA9 VAL 213 H -0.10 0.37 -0.41 -0.55 8.24 7.55 2ytbA9 VAL 213 HA -0.03 0.09 0.51 -0.75 4.13 3.95 2ytbA9 VAL 213 HB -0.02 0.13 0.03 -0.04 2.12 2.22 2ytbA9 VAL 213 HG13 -0.01 -0.00 0.06 -0.04 0.97 0.98 2ytbA9 VAL 213 HG23 -0.04 -0.01 -0.04 -0.04 0.95 0.82 2ytbA9 HIS 214 H -0.03 0.32 -0.49 -0.55 8.41 7.66 2ytbA9 HIS 214 HA -0.01 0.17 0.74 -0.75 4.63 4.78 2ytbA9 HIS 214 HB2 0.08 0.02 0.06 -0.04 3.26 3.38 2ytbA9 HIS 214 HB3 -0.26 0.10 0.21 -0.04 3.20 3.21 2ytbA9 HIS 214 HD2 0.13 0.01 -0.12 -0.04 6.97 6.94 2ytbA9 HIS 214 HE1 0.15 0.05 -0.06 -0.04 7.75 7.85 2ytbA9 ILE 215 H -0.03 0.42 -0.01 -0.55 8.25 8.09 2ytbA9 ILE 215 HA -0.04 -0.05 0.40 -0.75 4.18 3.74 2ytbA9 ILE 215 HB -0.02 0.16 0.06 -0.04 1.89 2.05 2ytbA9 ILE 215 HG12 0.07 -0.08 0.03 -0.04 1.49 1.47 2ytbA9 ILE 215 HG13 0.02 0.22 0.09 -0.04 1.21 1.50 2ytbA9 ILE 215 HG23 0.02 0.01 -0.00 -0.04 0.93 0.91 2ytbA9 ILE 215 HD13 -0.01 -0.00 -0.04 -0.04 0.88 0.79 2ytbA9 ARG 216 H -0.09 0.11 -0.82 -0.55 8.46 7.11 2ytbA9 ARG 216 HA -0.05 0.05 0.36 -0.75 4.34 3.94 2ytbA9 ARG 216 HB2 -0.07 0.07 -0.07 -0.04 1.90 1.79 2ytbA9 ARG 216 HB3 -0.05 0.02 0.03 -0.04 1.80 1.77 2ytbA9 ARG 216 HG2 -0.04 -0.02 -0.29 -0.04 1.67 1.29 2ytbA9 ARG 216 HG3 -0.05 -0.03 -0.11 -0.04 1.67 1.44 2ytbA9 ARG 216 HD2 -0.03 -0.11 -0.03 -0.04 3.22 3.01 2ytbA9 ARG 216 HD3 -0.03 0.17 0.07 -0.04 3.22 3.39 2ytbA9 VAL 217 H -0.28 0.45 -0.47 -0.55 8.24 7.39 2ytbA9 VAL 217 HA -0.15 0.09 0.52 -0.75 4.13 3.84 2ytbA9 VAL 217 HB -0.26 -0.03 0.06 -0.04 2.12 1.84 2ytbA9 VAL 217 HG13 -0.15 0.02 0.02 -0.04 0.97 0.82 2ytbA9 VAL 217 HG23 -0.91 -0.06 -0.04 -0.04 0.95 -0.10 2ytbA9 HIS 218 H -0.22 0.20 -0.24 -0.55 8.41 7.61 2ytbA9 HIS 218 HA -0.04 0.15 0.79 -0.75 4.63 4.78 2ytbA9 HIS 218 HB2 -0.07 -0.08 0.24 -0.04 3.26 3.30 2ytbA9 HIS 218 HB3 -0.02 -0.02 0.04 -0.04 3.20 3.15 2ytbA9 HIS 218 HD2 -0.14 -0.04 -0.07 -0.04 6.97 6.68 2ytbA9 HIS 218 HE1 0.07 0.12 -0.27 -0.04 7.75 7.63 2ytbA9 THR 219 H 0.07 0.14 0.20 -0.55 8.28 8.15 2ytbA9 THR 219 HA 0.02 0.15 0.82 -0.75 4.39 4.62 2ytbA9 THR 219 HB 0.01 0.01 -0.11 -0.04 4.32 4.19 2ytbA9 THR 219 HG23 0.01 0.00 0.02 -0.04 1.22 1.21 2ytbA9 GLY 220 H 0.00 0.08 0.08 -0.55 8.43 8.05 2ytbA9 GLY 220 HA2 -0.01 0.08 0.34 -0.51 4.01 3.90 2ytbA9 GLY 220 HA3 -0.01 -0.04 0.31 -0.51 4.01 3.76 2ytbA9 SER 221 H -0.02 0.24 0.28 -0.55 8.46 8.41 2ytbA9 SER 221 HA -0.02 0.16 0.83 -0.75 4.49 4.71 2ytbA9 SER 221 HB2 -0.02 -0.01 -0.21 -0.04 3.95 3.67 2ytbA9 SER 221 HB3 -0.03 -0.04 -0.17 -0.04 3.93 3.65 2ytbA9 GLY 222 H -0.02 0.10 0.10 -0.55 8.43 8.07 2ytbA9 GLY 222 HA2 -0.02 -0.00 0.30 -0.51 4.01 3.78 2ytbA9 GLY 222 HA3 -0.02 0.25 0.88 -0.51 4.01 4.61 2ytbA9 PRO 223 HA -0.01 0.07 0.43 -0.51 4.44 4.42 2ytbA9 PRO 223 HB2 -0.01 0.04 -0.01 -0.04 2.28 2.26 2ytbA9 PRO 223 HB3 -0.01 -0.00 0.11 -0.04 2.02 2.07 2ytbA9 PRO 223 HG2 -0.01 0.07 0.10 -0.04 2.03 2.15 2ytbA9 PRO 223 HG3 -0.01 0.03 0.09 -0.04 2.03 2.09 2ytbA9 PRO 223 HD2 -0.01 0.20 0.26 -0.04 3.68 4.09 2ytbA9 PRO 223 HD3 -0.01 0.08 0.18 -0.04 3.65 3.86 2ytbA9 SER 224 H -0.01 0.20 -0.18 -0.55 8.46 7.92 2ytbA9 SER 224 HA -0.01 0.12 0.60 -0.75 4.49 4.45 2ytbA9 SER 224 HB2 -0.01 0.02 -0.03 -0.04 3.95 3.89 2ytbA9 SER 224 HB3 -0.01 0.07 -0.16 -0.04 3.93 3.78 2ytbA9 SER 225 H -0.01 0.25 0.09 -0.55 8.46 8.26 2ytbA9 SER 225 HA -0.01 0.16 0.56 -0.75 4.49 4.45 2ytbA9 SER 225 HB2 -0.01 0.03 -0.51 -0.04 3.95 3.42 2ytbA9 SER 225 HB3 -0.01 -0.02 -0.15 -0.04 3.93 3.71 2ytbA9 GLY 226 H -0.01 0.19 0.04 -0.55 8.43 8.11 2ytbA9 GLY 226 HA2 -0.01 0.06 0.20 -0.51 4.01 3.75 2ytbA9 GLY 226 HA3 -0.00 0.15 0.37 -0.51 4.01 4.02