============================================================================= 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 -6.571 -0.470 -2.349 -99.200 -91.000 PHE 21 1.000 1.190 -1.431 -1.281 -99.200 -91.000 HIS 30 0.900 4.270 -4.525 1.920 -99.200 -91.000 HIS 34 0.900 5.096 -5.549 6.756 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ytbA12 GLY 185 HA2 0.01 -0.11 0.20 -0.51 4.01 3.61 2ytbA12 GLY 185 HA3 0.01 0.02 0.12 -0.51 4.01 3.65 2ytbA12 SER 186 H 0.01 0.11 0.03 -0.55 8.46 8.06 2ytbA12 SER 186 HA 0.00 0.20 0.88 -0.75 4.49 4.81 2ytbA12 SER 186 HB2 0.00 -0.03 0.15 -0.04 3.95 4.03 2ytbA12 SER 186 HB3 0.00 0.02 0.06 -0.04 3.93 3.97 2ytbA12 SER 187 H 0.00 0.42 0.10 -0.55 8.46 8.43 2ytbA12 SER 187 HA 0.00 0.04 0.65 -0.75 4.49 4.43 2ytbA12 SER 187 HB2 0.00 -0.07 -0.03 -0.04 3.95 3.81 2ytbA12 SER 187 HB3 0.01 0.04 -0.22 -0.04 3.93 3.72 2ytbA12 GLY 188 H -0.00 0.07 0.06 -0.55 8.43 8.01 2ytbA12 GLY 188 HA2 -0.00 0.11 0.40 -0.51 4.01 4.01 2ytbA12 GLY 188 HA3 -0.00 -0.05 0.40 -0.51 4.01 3.86 2ytbA12 SER 189 H -0.00 0.20 0.12 -0.55 8.46 8.23 2ytbA12 SER 189 HA -0.01 0.12 0.61 -0.75 4.49 4.45 2ytbA12 SER 189 HB2 -0.00 0.01 -0.27 -0.04 3.95 3.64 2ytbA12 SER 189 HB3 -0.01 0.01 -0.11 -0.04 3.93 3.78 2ytbA12 SER 190 H -0.01 0.16 0.07 -0.55 8.46 8.14 2ytbA12 SER 190 HA -0.01 0.15 0.65 -0.75 4.49 4.53 2ytbA12 SER 190 HB2 -0.02 -0.02 -0.00 -0.04 3.95 3.86 2ytbA12 SER 190 HB3 -0.02 0.05 0.06 -0.04 3.93 3.97 2ytbA12 GLY 191 H -0.02 0.08 -0.05 -0.55 8.43 7.90 2ytbA12 GLY 191 HA2 -0.01 0.07 0.27 -0.51 4.01 3.83 2ytbA12 GLY 191 HA3 -0.01 0.13 0.57 -0.51 4.01 4.19 2ytbA12 GLY 192 H -0.02 0.06 -0.07 -0.55 8.43 7.86 2ytbA12 GLY 192 HA2 -0.02 -0.10 0.36 -0.51 4.01 3.74 2ytbA12 GLY 192 HA3 -0.01 0.21 0.53 -0.51 4.01 4.23 2ytbA12 GLU 193 H -0.01 -0.03 0.13 -0.55 8.60 8.14 2ytbA12 GLU 193 HA -0.00 0.27 0.85 -0.75 4.29 4.65 2ytbA12 GLU 193 HB2 -0.00 -0.08 0.05 -0.04 2.09 2.02 2ytbA12 GLU 193 HB3 0.01 0.01 -0.07 -0.04 1.99 1.89 2ytbA12 GLU 193 HG2 -0.00 0.10 -0.03 -0.04 2.34 2.37 2ytbA12 GLU 193 HG3 -0.00 -0.02 -0.06 -0.04 2.34 2.22 2ytbA12 LYS 194 H 0.01 -0.12 0.10 -0.55 8.42 7.86 2ytbA12 LYS 194 HA 0.03 0.19 0.71 -0.75 4.32 4.49 2ytbA12 LYS 194 HB2 0.08 -0.10 0.09 -0.04 1.87 1.91 2ytbA12 LYS 194 HB3 0.22 0.03 0.19 -0.04 1.79 2.18 2ytbA12 LYS 194 HG2 0.12 -0.08 -0.08 -0.04 1.46 1.38 2ytbA12 LYS 194 HG3 0.12 0.04 0.11 -0.04 1.46 1.70 2ytbA12 LYS 194 HD2 0.04 0.10 -0.22 -0.04 1.69 1.57 2ytbA12 LYS 194 HD3 0.03 -0.15 -0.07 -0.04 1.68 1.44 2ytbA12 LYS 194 HE2 0.05 -0.02 -0.03 -0.04 2.99 2.95 2ytbA12 LYS 194 HE3 0.03 0.04 -0.05 -0.04 2.99 2.96 2ytbA12 PRO 195 HA -0.11 0.15 0.37 -0.51 4.44 4.33 2ytbA12 PRO 195 HB2 -0.44 -0.01 -0.03 -0.04 2.28 1.77 2ytbA12 PRO 195 HB3 -0.19 0.06 0.09 -0.04 2.02 1.94 2ytbA12 PRO 195 HG2 -1.11 -0.03 0.04 -0.04 2.03 0.89 2ytbA12 PRO 195 HG3 -0.26 0.05 0.08 -0.04 2.03 1.87 2ytbA12 PRO 195 HD2 0.05 0.10 0.27 -0.04 3.68 4.05 2ytbA12 PRO 195 HD3 -0.05 0.20 0.22 -0.04 3.65 3.99 2ytbA12 TYR 196 H -0.03 0.16 -0.23 -0.55 8.29 7.64 2ytbA12 TYR 196 HA 0.08 0.10 0.57 -0.75 4.56 4.56 2ytbA12 TYR 196 HB2 0.21 0.02 0.03 -0.04 3.06 3.28 2ytbA12 TYR 196 HB3 0.16 -0.02 -0.10 -0.04 2.98 2.98 2ytbA12 TYR 196 HD2 0.05 0.16 -0.13 -0.04 7.15 7.18 2ytbA12 TYR 196 HE2 0.02 0.13 -0.03 -0.04 6.85 6.93 2ytbA12 ARG 197 H 0.13 0.29 0.09 -0.55 8.46 8.42 2ytbA12 ARG 197 HA 0.10 0.17 0.90 -0.75 4.34 4.76 2ytbA12 ARG 197 HB2 0.03 0.01 -0.16 -0.04 1.90 1.74 2ytbA12 ARG 197 HB3 0.03 0.02 0.02 -0.04 1.80 1.83 2ytbA12 ARG 197 HG2 0.02 -0.06 -0.18 -0.04 1.67 1.41 2ytbA12 ARG 197 HG3 0.01 0.22 -0.16 -0.04 1.67 1.71 2ytbA12 ARG 197 HD2 -0.03 0.01 -0.18 -0.04 3.22 2.98 2ytbA12 ARG 197 HD3 -0.01 -0.05 -0.09 -0.04 3.22 3.03 2ytbA12 CYS 198 H 0.20 0.15 -0.03 -0.55 8.50 8.28 2ytbA12 CYS 198 HA 0.13 0.08 0.49 -0.75 4.58 4.53 2ytbA12 CYS 198 HB2 0.34 0.09 0.08 -0.04 2.97 3.43 2ytbA12 CYS 198 HB3 0.17 -0.23 0.16 -0.04 2.97 3.03 2ytbA12 ASP 199 H 0.03 0.17 0.25 -0.55 8.40 8.30 2ytbA12 ASP 199 HA 0.01 0.23 0.66 -0.75 4.63 4.78 2ytbA12 ASP 199 HB2 0.00 -0.05 0.14 -0.04 2.71 2.77 2ytbA12 ASP 199 HB3 -0.01 0.06 0.05 -0.04 2.70 2.76 2ytbA12 GLN 200 H -0.07 -0.09 -0.07 -0.55 8.47 7.70 2ytbA12 GLN 200 HA -0.13 0.20 0.51 -0.75 4.36 4.19 2ytbA12 GLN 200 HB2 -1.05 -0.10 0.04 -0.04 2.15 1.00 2ytbA12 GLN 200 HB3 -0.91 0.11 0.01 -0.04 2.02 1.19 2ytbA12 GLN 200 HG2 -0.17 -0.12 0.03 -0.04 2.40 2.10 2ytbA12 GLN 200 HG3 -0.36 -0.01 0.03 -0.04 2.39 2.00 2ytbA12 GLN 200 HE21 -0.06 -0.06 -0.04 -0.04 6.97 6.77 2ytbA12 GLN 200 HE22 -0.05 0.04 -0.02 -0.04 7.69 7.63 2ytbA12 CYS 201 H 0.06 -0.22 -0.21 -0.55 8.50 7.59 2ytbA12 CYS 201 HA 0.12 0.31 0.85 -0.75 4.58 5.10 2ytbA12 CYS 201 HB2 0.18 0.06 -0.05 -0.04 2.97 3.12 2ytbA12 CYS 201 HB3 0.45 0.05 -0.12 -0.04 2.97 3.31 2ytbA12 GLY 202 H 0.06 -0.17 -0.06 -0.55 8.43 7.72 2ytbA12 GLY 202 HA2 0.01 0.21 0.34 -0.51 4.01 4.06 2ytbA12 GLY 202 HA3 0.01 0.18 0.75 -0.51 4.01 4.44 2ytbA12 LYS 203 H 0.00 -0.10 0.14 -0.55 8.42 7.91 2ytbA12 LYS 203 HA -0.16 0.25 0.76 -0.75 4.32 4.42 2ytbA12 LYS 203 HB2 -0.18 -0.10 0.06 -0.04 1.87 1.60 2ytbA12 LYS 203 HB3 -0.73 0.00 0.06 -0.04 1.79 1.09 2ytbA12 LYS 203 HG2 -0.16 0.08 -0.01 -0.04 1.46 1.33 2ytbA12 LYS 203 HG3 -0.06 0.01 -0.13 -0.04 1.46 1.23 2ytbA12 LYS 203 HD2 -0.05 0.04 -0.03 -0.04 1.69 1.61 2ytbA12 LYS 203 HD3 -0.22 -0.04 -0.02 -0.04 1.68 1.36 2ytbA12 LYS 203 HE2 -0.31 -0.03 0.07 -0.04 2.99 2.68 2ytbA12 LYS 203 HE3 -0.11 0.03 0.01 -0.04 2.99 2.88 2ytbA12 ALA 204 H -0.57 0.23 0.18 -0.55 8.40 7.70 2ytbA12 ALA 204 HA -0.16 0.31 0.98 -0.75 4.34 4.72 2ytbA12 ALA 204 HB3 -0.11 -0.00 -0.00 -0.04 1.41 1.26 2ytbA12 PHE 205 H 0.17 0.87 0.31 -0.55 8.34 9.13 2ytbA12 PHE 205 HA -0.01 0.19 0.90 -0.75 4.62 4.95 2ytbA12 PHE 205 HB2 -0.04 0.02 -0.07 -0.04 3.15 3.02 2ytbA12 PHE 205 HB3 -0.09 -0.10 0.11 -0.04 3.06 2.94 2ytbA12 PHE 205 HD2 -0.00 0.02 -0.19 -0.04 7.28 7.07 2ytbA12 PHE 205 HE2 -0.11 -0.02 -0.12 -0.04 7.38 7.09 2ytbA12 PHE 205 HZ -0.68 0.03 -0.07 -0.04 7.32 6.56 2ytbA12 SER 206 H 0.11 0.12 0.20 -0.55 8.46 8.34 2ytbA12 SER 206 HA 0.21 0.20 0.86 -0.75 4.49 5.01 2ytbA12 SER 206 HB2 0.03 -0.01 0.08 -0.04 3.95 4.01 2ytbA12 SER 206 HB3 0.07 0.05 0.11 -0.04 3.93 4.11 2ytbA12 GLN 207 H -0.14 0.02 0.11 -0.55 8.47 7.92 2ytbA12 GLN 207 HA -0.42 0.27 0.97 -0.75 4.36 4.43 2ytbA12 GLN 207 HB2 -0.11 0.01 0.09 -0.04 2.15 2.09 2ytbA12 GLN 207 HB3 -0.17 -0.15 -0.02 -0.04 2.02 1.64 2ytbA12 GLN 207 HG2 -0.05 0.08 -0.15 -0.04 2.40 2.24 2ytbA12 GLN 207 HG3 -0.05 0.05 0.00 -0.04 2.39 2.35 2ytbA12 GLN 207 HE21 -0.09 -0.11 0.05 -0.04 6.97 6.79 2ytbA12 GLN 207 HE22 -0.03 0.07 0.08 -0.04 7.69 7.76 2ytbA12 LYS 208 H -0.52 0.26 0.13 -0.55 8.42 7.73 2ytbA12 LYS 208 HA -0.40 0.11 0.36 -0.75 4.32 3.64 2ytbA12 LYS 208 HB2 0.14 0.06 0.15 -0.04 1.87 2.19 2ytbA12 LYS 208 HB3 -0.02 -0.01 0.10 -0.04 1.79 1.82 2ytbA12 LYS 208 HG2 0.32 0.01 0.01 -0.04 1.46 1.77 2ytbA12 LYS 208 HG3 0.16 0.07 -0.00 -0.04 1.46 1.64 2ytbA12 LYS 208 HD2 0.04 0.07 -0.07 -0.04 1.69 1.70 2ytbA12 LYS 208 HD3 -0.01 -0.03 -0.35 -0.04 1.68 1.25 2ytbA12 LYS 208 HE2 -0.03 -0.10 -0.07 -0.04 2.99 2.75 2ytbA12 LYS 208 HE3 0.10 -0.02 0.01 -0.04 2.99 3.03 2ytbA12 GLY 209 H -0.13 0.14 -0.02 -0.55 8.43 7.87 2ytbA12 GLY 209 HA2 -0.08 0.11 0.36 -0.51 4.01 3.89 2ytbA12 GLY 209 HA3 -0.08 0.11 0.28 -0.51 4.01 3.80 2ytbA12 SER 210 H -0.17 0.03 -0.45 -0.55 8.46 7.31 2ytbA12 SER 210 HA -0.11 0.09 0.34 -0.75 4.49 4.06 2ytbA12 SER 210 HB2 -0.14 0.07 0.06 -0.04 3.95 3.90 2ytbA12 SER 210 HB3 -0.02 0.05 0.08 -0.04 3.93 4.00 2ytbA12 LEU 211 H -0.38 0.42 -0.28 -0.55 8.37 7.58 2ytbA12 LEU 211 HA -1.20 0.04 0.46 -0.75 4.35 2.91 2ytbA12 LEU 211 HB2 -0.71 -0.07 0.01 -0.04 1.64 0.83 2ytbA12 LEU 211 HB3 -0.25 0.23 0.16 -0.04 1.64 1.75 2ytbA12 LEU 211 HG -0.07 0.05 -0.28 -0.04 1.64 1.30 2ytbA12 LEU 211 HD13 -0.11 -0.03 0.00 -0.04 0.93 0.75 2ytbA12 LEU 211 HD23 0.13 -0.01 -0.11 -0.04 0.89 0.85 2ytbA12 ILE 212 H -0.17 0.39 -0.15 -0.55 8.25 7.78 2ytbA12 ILE 212 HA -0.05 0.01 0.43 -0.75 4.18 3.82 2ytbA12 ILE 212 HB -0.06 0.15 0.13 -0.04 1.89 2.07 2ytbA12 ILE 212 HG12 -0.03 -0.03 -0.01 -0.04 1.49 1.37 2ytbA12 ILE 212 HG13 -0.08 0.12 -0.02 -0.04 1.21 1.19 2ytbA12 ILE 212 HG23 -0.03 0.01 0.02 -0.04 0.93 0.88 2ytbA12 ILE 212 HD13 -0.03 -0.02 -0.05 -0.04 0.88 0.75 2ytbA12 VAL 213 H -0.10 0.36 -0.35 -0.55 8.24 7.59 2ytbA12 VAL 213 HA -0.04 0.15 0.53 -0.75 4.13 4.02 2ytbA12 VAL 213 HB -0.04 0.11 0.05 -0.04 2.12 2.20 2ytbA12 VAL 213 HG13 -0.01 -0.00 0.08 -0.04 0.97 1.00 2ytbA12 VAL 213 HG23 -0.05 0.02 -0.01 -0.04 0.95 0.88 2ytbA12 HIS 214 H -0.04 0.30 -0.52 -0.55 8.41 7.60 2ytbA12 HIS 214 HA -0.03 0.18 0.76 -0.75 4.63 4.79 2ytbA12 HIS 214 HB2 0.03 0.01 0.06 -0.04 3.26 3.32 2ytbA12 HIS 214 HB3 -0.25 0.11 0.20 -0.04 3.20 3.23 2ytbA12 HIS 214 HD2 0.15 0.02 -0.11 -0.04 6.97 6.98 2ytbA12 HIS 214 HE1 0.14 0.05 -0.06 -0.04 7.75 7.83 2ytbA12 ILE 215 H -0.02 0.40 0.00 -0.55 8.25 8.08 2ytbA12 ILE 215 HA -0.04 -0.06 0.41 -0.75 4.18 3.74 2ytbA12 ILE 215 HB -0.02 0.21 0.10 -0.04 1.89 2.14 2ytbA12 ILE 215 HG12 0.08 -0.10 0.05 -0.04 1.49 1.48 2ytbA12 ILE 215 HG13 0.05 0.22 0.12 -0.04 1.21 1.55 2ytbA12 ILE 215 HG23 0.02 -0.01 0.01 -0.04 0.93 0.92 2ytbA12 ILE 215 HD13 0.01 -0.01 -0.04 -0.04 0.88 0.80 2ytbA12 ARG 216 H -0.09 0.14 -0.78 -0.55 8.46 7.17 2ytbA12 ARG 216 HA -0.05 -0.01 0.32 -0.75 4.34 3.85 2ytbA12 ARG 216 HB2 -0.07 0.06 -0.07 -0.04 1.90 1.78 2ytbA12 ARG 216 HB3 -0.05 -0.03 -0.02 -0.04 1.80 1.66 2ytbA12 ARG 216 HG2 -0.04 0.16 0.03 -0.04 1.67 1.78 2ytbA12 ARG 216 HG3 -0.05 -0.05 -0.01 -0.04 1.67 1.53 2ytbA12 ARG 216 HD2 -0.03 -0.08 0.11 -0.04 3.22 3.18 2ytbA12 ARG 216 HD3 -0.03 0.02 0.05 -0.04 3.22 3.23 2ytbA12 VAL 217 H -0.28 0.45 -0.48 -0.55 8.24 7.39 2ytbA12 VAL 217 HA -0.15 0.09 0.51 -0.75 4.13 3.83 2ytbA12 VAL 217 HB -0.26 -0.03 0.05 -0.04 2.12 1.84 2ytbA12 VAL 217 HG13 -0.14 0.00 0.02 -0.04 0.97 0.81 2ytbA12 VAL 217 HG23 -0.89 -0.06 -0.05 -0.04 0.95 -0.09 2ytbA12 HIS 218 H -0.22 0.20 -0.25 -0.55 8.41 7.60 2ytbA12 HIS 218 HA -0.04 0.15 0.79 -0.75 4.63 4.77 2ytbA12 HIS 218 HB2 -0.07 -0.08 0.24 -0.04 3.26 3.31 2ytbA12 HIS 218 HB3 -0.02 -0.02 0.03 -0.04 3.20 3.15 2ytbA12 HIS 218 HD2 -0.14 -0.04 -0.06 -0.04 6.97 6.68 2ytbA12 HIS 218 HE1 0.07 0.12 -0.26 -0.04 7.75 7.63 2ytbA12 THR 219 H 0.08 0.15 0.20 -0.55 8.28 8.16 2ytbA12 THR 219 HA 0.02 0.16 0.83 -0.75 4.39 4.65 2ytbA12 THR 219 HB 0.02 0.01 -0.09 -0.04 4.32 4.21 2ytbA12 THR 219 HG23 0.01 -0.03 0.03 -0.04 1.22 1.19 2ytbA12 GLY 220 H 0.00 0.10 0.08 -0.55 8.43 8.06 2ytbA12 GLY 220 HA2 -0.01 0.09 0.31 -0.51 4.01 3.89 2ytbA12 GLY 220 HA3 -0.01 -0.01 0.33 -0.51 4.01 3.82 2ytbA12 SER 221 H -0.02 0.24 0.15 -0.55 8.46 8.27 2ytbA12 SER 221 HA -0.01 0.15 0.84 -0.75 4.49 4.72 2ytbA12 SER 221 HB2 -0.02 -0.00 -0.20 -0.04 3.95 3.69 2ytbA12 SER 221 HB3 -0.03 -0.06 0.02 -0.04 3.93 3.81 2ytbA12 GLY 222 H -0.01 0.08 -0.32 -0.55 8.43 7.63 2ytbA12 GLY 222 HA2 -0.01 0.09 0.45 -0.51 4.01 4.02 2ytbA12 GLY 222 HA3 -0.02 0.02 0.37 -0.51 4.01 3.88 2ytbA12 PRO 223 HA -0.01 0.04 0.45 -0.51 4.44 4.41 2ytbA12 PRO 223 HB2 -0.01 0.00 0.01 -0.04 2.28 2.25 2ytbA12 PRO 223 HB3 -0.01 0.01 0.09 -0.04 2.02 2.07 2ytbA12 PRO 223 HG2 -0.01 0.03 -0.02 -0.04 2.03 2.00 2ytbA12 PRO 223 HG3 -0.01 0.03 0.02 -0.04 2.03 2.03 2ytbA12 PRO 223 HD2 -0.01 0.14 0.04 -0.04 3.68 3.81 2ytbA12 PRO 223 HD3 -0.01 0.06 0.02 -0.04 3.65 3.68 2ytbA12 SER 224 H -0.01 0.01 0.14 -0.55 8.46 8.06 2ytbA12 SER 224 HA -0.00 -0.05 0.39 -0.75 4.49 4.07 2ytbA12 SER 224 HB2 -0.01 0.23 0.02 -0.04 3.95 4.15 2ytbA12 SER 224 HB3 -0.00 -0.10 0.12 -0.04 3.93 3.90 2ytbA12 SER 225 H -0.00 -0.01 0.11 -0.55 8.46 8.01 2ytbA12 SER 225 HA -0.00 -0.04 0.35 -0.75 4.49 4.04 2ytbA12 SER 225 HB2 -0.01 -0.04 -0.23 -0.04 3.95 3.64 2ytbA12 SER 225 HB3 -0.01 0.25 0.01 -0.04 3.93 4.15 2ytbA12 GLY 226 H -0.00 0.09 0.04 -0.55 8.43 8.01 2ytbA12 GLY 226 HA2 -0.01 0.12 0.27 -0.51 4.01 3.88 2ytbA12 GLY 226 HA3 -0.00 0.01 0.19 -0.51 4.01 3.69