============================================================================= 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. TYR 1 0.840 13.941 9.114 15.375 -99.200 -91.000 PHE 4 1.000 10.889 -1.897 9.538 -99.200 -91.000 PHE 8 1.000 1.212 -2.106 8.953 -99.200 -91.000 HIS 23 0.900 -14.166 -3.611 -8.356 -99.200 -91.000 HIS 24 0.900 -11.635 0.451 -14.074 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3mraA12 TYR 277 H 0.10 0.02 0.02 -0.55 8.29 7.88 3mraA12 TYR 277 HA 0.02 0.01 0.18 -0.75 4.56 4.01 3mraA12 TYR 277 HB2 0.01 0.03 0.05 -0.04 3.06 3.11 3mraA12 TYR 277 HB3 0.01 -0.05 0.04 -0.04 2.98 2.94 3mraA12 TYR 277 HD2 0.01 0.00 0.00 -0.04 7.15 7.13 3mraA12 TYR 277 HE2 0.01 0.02 -0.01 -0.04 6.85 6.83 3mraA12 MET 278 H 0.05 0.15 0.04 -0.55 8.47 8.16 3mraA12 MET 278 HA -0.26 0.13 0.53 -0.75 4.52 4.17 3mraA12 MET 278 HB2 -0.01 0.09 0.13 -0.04 2.15 2.32 3mraA12 MET 278 HB3 0.02 -0.01 0.23 -0.04 2.03 2.23 3mraA12 MET 278 HG2 0.05 0.08 0.04 -0.04 2.63 2.77 3mraA12 MET 278 HG3 0.07 -0.24 -0.07 -0.04 2.56 2.29 3mraA12 MET 278 HE3 -0.08 -0.01 0.04 -0.04 2.10 2.01 3mraA12 LEU 279 H -0.13 0.40 0.30 -0.55 8.37 8.40 3mraA12 LEU 279 HA -0.00 0.07 0.23 -0.75 4.35 3.90 3mraA12 LEU 279 HB2 -0.00 0.06 0.10 -0.04 1.64 1.75 3mraA12 LEU 279 HB3 -0.04 0.06 0.21 -0.04 1.64 1.83 3mraA12 LEU 279 HG 0.06 -0.03 -0.18 -0.04 1.64 1.46 3mraA12 LEU 279 HD13 0.01 -0.00 -0.12 -0.04 0.93 0.78 3mraA12 LEU 279 HD23 0.01 0.02 0.01 -0.04 0.89 0.90 3mraA12 PHE 280 H 0.12 0.08 -0.34 -0.55 8.34 7.65 3mraA12 PHE 280 HA -0.01 0.08 0.22 -0.75 4.62 4.15 3mraA12 PHE 280 HB2 -0.03 0.03 0.09 -0.04 3.15 3.19 3mraA12 PHE 280 HB3 -0.03 -0.02 0.04 -0.04 3.06 3.00 3mraA12 PHE 280 HD2 -0.01 -0.01 -0.07 -0.04 7.28 7.16 3mraA12 PHE 280 HE2 0.01 0.03 -0.03 -0.04 7.38 7.35 3mraA12 PHE 280 HZ 0.02 0.03 -0.02 -0.04 7.32 7.31 3mraA12 THR 281 H 0.11 0.33 -0.27 -0.55 8.28 7.90 3mraA12 THR 281 HA -0.04 0.05 0.32 -0.75 4.39 3.97 3mraA12 THR 281 HB 0.02 0.07 0.07 -0.04 4.32 4.44 3mraA12 THR 281 HG23 -0.03 0.00 0.04 -0.04 1.22 1.19 3mraA12 MET 282 H -0.01 0.50 -0.30 -0.55 8.47 8.11 3mraA12 MET 282 HA 0.02 0.02 0.35 -0.75 4.52 4.16 3mraA12 MET 282 HB2 0.00 0.00 0.12 -0.04 2.15 2.23 3mraA12 MET 282 HB3 -0.02 0.11 0.08 -0.04 2.03 2.16 3mraA12 MET 282 HG2 0.00 0.03 0.00 -0.04 2.63 2.62 3mraA12 MET 282 HG3 -0.00 -0.10 -0.00 -0.04 2.56 2.42 3mraA12 MET 282 HE3 0.02 0.01 -0.02 -0.04 2.10 2.07 3mraA12 ILE 283 H -0.13 0.53 -0.33 -0.55 8.25 7.77 3mraA12 ILE 283 HA -0.07 -0.00 0.37 -0.75 4.18 3.72 3mraA12 ILE 283 HB -0.23 0.09 0.17 -0.04 1.89 1.88 3mraA12 ILE 283 HG12 -0.12 0.02 0.03 -0.04 1.49 1.38 3mraA12 ILE 283 HG13 -0.09 -0.08 0.12 -0.04 1.21 1.12 3mraA12 ILE 283 HG23 -0.39 0.02 -0.08 -0.04 0.93 0.43 3mraA12 ILE 283 HD13 -0.05 -0.00 0.01 -0.04 0.88 0.80 3mraA12 PHE 284 H 0.02 0.47 -0.39 -0.55 8.34 7.89 3mraA12 PHE 284 HA -0.09 0.05 0.43 -0.75 4.62 4.25 3mraA12 PHE 284 HB2 -0.11 0.00 0.17 -0.04 3.15 3.17 3mraA12 PHE 284 HB3 -0.06 0.09 0.12 -0.04 3.06 3.16 3mraA12 PHE 284 HD2 -0.04 -0.00 -0.08 -0.04 7.28 7.12 3mraA12 PHE 284 HE2 -0.01 0.00 -0.01 -0.04 7.38 7.32 3mraA12 PHE 284 HZ -0.01 0.01 -0.00 -0.04 7.32 7.28 3mraA12 VAL 285 H 0.08 0.42 -0.18 -0.55 8.24 8.00 3mraA12 VAL 285 HA -0.01 0.11 0.62 -0.75 4.13 4.09 3mraA12 VAL 285 HB 0.03 0.11 0.14 -0.04 2.12 2.36 3mraA12 VAL 285 HG13 0.02 -0.00 0.01 -0.04 0.97 0.95 3mraA12 VAL 285 HG23 0.12 0.01 0.02 -0.04 0.95 1.07 3mraA12 ILE 286 H -0.03 0.50 0.02 -0.55 8.25 8.20 3mraA12 ILE 286 HA -0.03 0.04 0.57 -0.75 4.18 4.00 3mraA12 ILE 286 HB -0.05 0.11 0.22 -0.04 1.89 2.13 3mraA12 ILE 286 HG12 -0.02 -0.01 0.03 -0.04 1.49 1.46 3mraA12 ILE 286 HG13 -0.02 0.09 -0.01 -0.04 1.21 1.23 3mraA12 ILE 286 HG23 -0.04 -0.00 -0.09 -0.04 0.93 0.76 3mraA12 ILE 286 HD13 -0.03 -0.01 -0.04 -0.04 0.88 0.76 3mraA12 SER 287 H -0.11 0.66 -0.19 -0.55 8.46 8.29 3mraA12 SER 287 HA -0.09 0.00 0.36 -0.75 4.49 4.01 3mraA12 SER 287 HB2 -0.17 0.13 0.17 -0.04 3.95 4.05 3mraA12 SER 287 HB3 -0.29 0.12 0.03 -0.04 3.93 3.76 3mraA12 SER 288 H -0.13 0.20 -0.81 -0.55 8.46 7.17 3mraA12 SER 288 HA -0.12 0.06 0.37 -0.75 4.49 4.05 3mraA12 SER 288 HB2 -0.21 0.06 0.10 -0.04 3.95 3.86 3mraA12 SER 288 HB3 -0.09 0.10 0.17 -0.04 3.93 4.07 3mraA12 ILE 289 H -0.06 0.57 0.05 -0.55 8.25 8.26 3mraA12 ILE 289 HA -0.03 0.05 0.58 -0.75 4.18 4.03 3mraA12 ILE 289 HB -0.03 0.09 0.25 -0.04 1.89 2.16 3mraA12 ILE 289 HG12 -0.01 -0.02 0.06 -0.04 1.49 1.47 3mraA12 ILE 289 HG13 -0.02 0.12 0.10 -0.04 1.21 1.38 3mraA12 ILE 289 HG23 -0.02 -0.01 -0.09 -0.04 0.93 0.78 3mraA12 ILE 289 HD13 -0.01 -0.02 -0.02 -0.04 0.88 0.78 3mraA12 ILE 290 H -0.04 0.58 -0.14 -0.55 8.25 8.10 3mraA12 ILE 290 HA -0.02 0.05 0.35 -0.75 4.18 3.80 3mraA12 ILE 290 HB -0.04 0.09 0.13 -0.04 1.89 2.03 3mraA12 ILE 290 HG12 -0.02 -0.02 0.01 -0.04 1.49 1.42 3mraA12 ILE 290 HG13 -0.03 -0.02 0.06 -0.04 1.21 1.18 3mraA12 ILE 290 HG23 -0.03 -0.00 -0.11 -0.04 0.93 0.75 3mraA12 ILE 290 HD13 -0.03 -0.00 -0.08 -0.04 0.88 0.73 3mraA12 ILE 291 H -0.05 0.55 -0.07 -0.55 8.25 8.12 3mraA12 ILE 291 HA -0.03 0.01 0.29 -0.75 4.18 3.69 3mraA12 ILE 291 HB -0.07 0.10 0.20 -0.04 1.89 2.08 3mraA12 ILE 291 HG12 -0.04 -0.06 0.06 -0.04 1.49 1.40 3mraA12 ILE 291 HG13 -0.07 0.22 0.19 -0.04 1.21 1.51 3mraA12 ILE 291 HG23 -0.04 -0.01 -0.07 -0.04 0.93 0.77 3mraA12 ILE 291 HD13 -0.07 -0.02 0.02 -0.04 0.88 0.77 3mraA12 THR 292 H -0.04 0.45 -0.46 -0.55 8.28 7.68 3mraA12 THR 292 HA -0.02 -0.00 0.51 -0.75 4.39 4.12 3mraA12 THR 292 HB -0.03 0.18 0.28 -0.04 4.32 4.71 3mraA12 THR 292 HG23 -0.02 -0.04 -0.01 -0.04 1.22 1.11 3mraA12 VAL 293 H -0.02 0.62 -0.04 -0.55 8.24 8.25 3mraA12 VAL 293 HA 0.00 0.00 0.47 -0.75 4.13 3.86 3mraA12 VAL 293 HB -0.01 0.15 0.20 -0.04 2.12 2.42 3mraA12 VAL 293 HG13 0.00 -0.02 -0.06 -0.04 0.97 0.86 3mraA12 VAL 293 HG23 -0.00 0.01 0.07 -0.04 0.95 0.98 3mraA12 VAL 294 H -0.01 0.39 -0.47 -0.55 8.24 7.60 3mraA12 VAL 294 HA 0.00 0.05 0.42 -0.75 4.13 3.84 3mraA12 VAL 294 HB -0.01 0.07 0.14 -0.04 2.12 2.27 3mraA12 VAL 294 HG13 -0.01 -0.01 -0.11 -0.04 0.97 0.80 3mraA12 VAL 294 HG23 -0.01 0.02 -0.07 -0.04 0.95 0.85 3mraA12 VAL 295 H -0.00 0.60 -0.06 -0.55 8.24 8.22 3mraA12 VAL 295 HA 0.02 0.04 0.59 -0.75 4.13 4.03 3mraA12 VAL 295 HB -0.01 0.18 0.29 -0.04 2.12 2.54 3mraA12 VAL 295 HG13 -0.01 -0.02 -0.10 -0.04 0.97 0.80 3mraA12 VAL 295 HG23 -0.01 0.03 0.07 -0.04 0.95 0.99 3mraA12 ILE 296 H 0.01 0.62 -0.03 -0.55 8.25 8.30 3mraA12 ILE 296 HA 0.06 0.01 0.31 -0.75 4.18 3.80 3mraA12 ILE 296 HB 0.03 0.09 0.14 -0.04 1.89 2.11 3mraA12 ILE 296 HG12 -0.01 0.15 0.12 -0.04 1.49 1.71 3mraA12 ILE 296 HG13 -0.01 -0.04 0.02 -0.04 1.21 1.15 3mraA12 ILE 296 HG23 0.06 -0.00 -0.05 -0.04 0.93 0.90 3mraA12 ILE 296 HD13 -0.05 -0.02 0.01 -0.04 0.88 0.79 3mraA12 ASN 297 H 0.04 0.26 -0.72 -0.55 8.53 7.56 3mraA12 ASN 297 HA 0.05 0.08 0.36 -0.75 4.76 4.50 3mraA12 ASN 297 HB2 0.02 0.23 0.15 -0.04 2.88 3.24 3mraA12 ASN 297 HB3 0.01 0.06 0.02 -0.04 2.79 2.84 3mraA12 ASN 297 HD21 0.02 0.02 -0.00 -0.04 7.03 7.02 3mraA12 ASN 297 HD22 -0.00 -0.05 -0.00 -0.04 7.74 7.65 3mraA12 THR 298 H 0.04 0.43 -0.16 -0.55 8.28 8.04 3mraA12 THR 298 HA 0.01 0.00 0.42 -0.75 4.39 4.08 3mraA12 THR 298 HB 0.04 0.06 0.21 -0.04 4.32 4.59 3mraA12 THR 298 HG23 0.02 -0.03 0.03 -0.04 1.22 1.19 3mraA12 HIS 299 H 0.14 0.50 -0.31 -0.55 8.41 8.20 3mraA12 HIS 299 HA 0.02 0.05 0.57 -0.75 4.63 4.52 3mraA12 HIS 299 HB2 0.02 -0.04 0.02 -0.04 3.26 3.22 3mraA12 HIS 299 HB3 0.04 0.06 0.08 -0.04 3.20 3.33 3mraA12 HIS 299 HD2 0.01 -0.02 0.02 -0.04 6.97 6.93 3mraA12 HIS 299 HE1 -0.01 -0.03 -0.04 -0.04 7.75 7.63 3mraA12 HIS 300 H 0.20 0.49 -0.20 -0.55 8.41 8.35 3mraA12 HIS 300 HA -0.07 0.13 0.78 -0.75 4.63 4.72 3mraA12 HIS 300 HB2 0.10 -0.08 0.08 -0.04 3.26 3.32 3mraA12 HIS 300 HB3 0.04 0.07 0.22 -0.04 3.20 3.49 3mraA12 HIS 300 HD2 -0.02 0.05 0.02 -0.04 6.97 6.97 3mraA12 HIS 300 HE1 0.01 -0.05 0.03 -0.04 7.75 7.68 3mraA12 ARG 301 H -0.03 0.21 -0.85 -0.55 8.46 7.24 3mraA12 ARG 301 HA -0.07 0.16 0.26 -0.75 4.34 3.93 3mraA12 ARG 301 HB2 -0.04 -0.08 0.06 -0.04 1.90 1.80 3mraA12 ARG 301 HB3 -0.03 0.18 0.05 -0.04 1.80 1.96 3mraA12 ARG 301 HG2 -0.05 0.02 -0.02 -0.04 1.67 1.57 3mraA12 ARG 301 HG3 -0.05 -0.07 0.01 -0.04 1.67 1.52 3mraA12 ARG 301 HD2 -0.03 -0.08 0.03 -0.04 3.22 3.10 3mraA12 ARG 301 HD3 -0.03 -0.06 0.04 -0.04 3.22 3.14