============================================================================= 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 -19.753 -11.936 -6.773 -99.200 -91.000 PHE 4 1.000 -13.457 -0.005 -1.737 -99.200 -91.000 PHE 8 1.000 -6.985 -1.893 5.774 -99.200 -91.000 HIS 23 0.900 14.411 5.368 7.017 -99.200 -91.000 HIS 24 0.900 15.713 2.854 3.297 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3mraA4 TYR 277 H -0.08 0.25 0.16 -0.55 8.29 8.07 3mraA4 TYR 277 HA 0.01 -0.04 0.18 -0.75 4.56 3.96 3mraA4 TYR 277 HB2 0.01 -0.00 -0.01 -0.04 3.06 3.02 3mraA4 TYR 277 HB3 0.02 -0.11 0.04 -0.04 2.98 2.88 3mraA4 TYR 277 HD2 0.01 -0.01 0.03 -0.04 7.15 7.13 3mraA4 TYR 277 HE2 0.01 0.02 0.01 -0.04 6.85 6.85 3mraA4 MET 278 H 0.16 0.18 -0.03 -0.55 8.47 8.24 3mraA4 MET 278 HA 0.12 0.17 0.61 -0.75 4.52 4.67 3mraA4 MET 278 HB2 0.07 0.15 -0.18 -0.04 2.15 2.14 3mraA4 MET 278 HB3 0.08 0.03 0.16 -0.04 2.03 2.26 3mraA4 MET 278 HG2 0.16 -0.28 0.07 -0.04 2.63 2.53 3mraA4 MET 278 HG3 0.09 0.10 0.11 -0.04 2.56 2.83 3mraA4 MET 278 HE3 0.02 0.03 0.01 -0.04 2.10 2.11 3mraA4 LEU 279 H 0.11 0.25 0.04 -0.55 8.37 8.23 3mraA4 LEU 279 HA 0.05 0.11 0.50 -0.75 4.35 4.26 3mraA4 LEU 279 HB2 0.05 0.04 0.05 -0.04 1.64 1.74 3mraA4 LEU 279 HB3 0.03 0.06 0.13 -0.04 1.64 1.82 3mraA4 LEU 279 HG 0.07 0.08 0.00 -0.04 1.64 1.75 3mraA4 LEU 279 HD13 0.08 -0.01 0.02 -0.04 0.93 0.98 3mraA4 LEU 279 HD23 0.17 -0.08 -0.04 -0.04 0.89 0.90 3mraA4 PHE 280 H 0.22 -0.00 -0.87 -0.55 8.34 7.13 3mraA4 PHE 280 HA 0.03 0.08 -0.04 -0.75 4.62 3.94 3mraA4 PHE 280 HB2 0.03 0.02 0.05 -0.04 3.15 3.20 3mraA4 PHE 280 HB3 0.03 0.05 0.01 -0.04 3.06 3.10 3mraA4 PHE 280 HD2 0.03 0.00 -0.09 -0.04 7.28 7.19 3mraA4 PHE 280 HE2 0.03 0.03 -0.02 -0.04 7.38 7.38 3mraA4 PHE 280 HZ 0.03 0.04 -0.01 -0.04 7.32 7.33 3mraA4 THR 281 H 0.13 0.31 -0.26 -0.55 8.28 7.91 3mraA4 THR 281 HA 0.04 0.07 0.41 -0.75 4.39 4.16 3mraA4 THR 281 HB 0.03 0.06 0.04 -0.04 4.32 4.41 3mraA4 THR 281 HG23 -0.04 0.01 0.04 -0.04 1.22 1.19 3mraA4 MET 282 H -0.00 0.52 -0.23 -0.55 8.47 8.20 3mraA4 MET 282 HA 0.01 0.05 0.34 -0.75 4.52 4.16 3mraA4 MET 282 HB2 -0.02 0.15 0.13 -0.04 2.15 2.36 3mraA4 MET 282 HB3 -0.01 -0.04 0.05 -0.04 2.03 1.99 3mraA4 MET 282 HG2 0.01 -0.03 0.06 -0.04 2.63 2.63 3mraA4 MET 282 HG3 0.01 0.08 0.13 -0.04 2.56 2.74 3mraA4 MET 282 HE3 0.00 -0.01 0.09 -0.04 2.10 2.14 3mraA4 ILE 283 H -0.19 0.49 -0.36 -0.55 8.25 7.64 3mraA4 ILE 283 HA -0.12 0.01 0.36 -0.75 4.18 3.68 3mraA4 ILE 283 HB -0.48 0.05 0.15 -0.04 1.89 1.57 3mraA4 ILE 283 HG12 -0.22 0.03 0.02 -0.04 1.49 1.28 3mraA4 ILE 283 HG13 -0.14 -0.07 0.11 -0.04 1.21 1.07 3mraA4 ILE 283 HG23 -0.60 0.03 -0.09 -0.04 0.93 0.22 3mraA4 ILE 283 HD13 -0.10 -0.00 0.01 -0.04 0.88 0.75 3mraA4 PHE 284 H 0.03 0.47 -0.40 -0.55 8.34 7.89 3mraA4 PHE 284 HA -0.08 0.05 0.43 -0.75 4.62 4.26 3mraA4 PHE 284 HB2 -0.06 0.01 0.17 -0.04 3.15 3.22 3mraA4 PHE 284 HB3 -0.05 0.08 0.12 -0.04 3.06 3.18 3mraA4 PHE 284 HD2 -0.02 -0.01 -0.07 -0.04 7.28 7.14 3mraA4 PHE 284 HE2 -0.01 0.01 -0.01 -0.04 7.38 7.33 3mraA4 PHE 284 HZ -0.00 0.01 0.00 -0.04 7.32 7.29 3mraA4 VAL 285 H 0.08 0.42 -0.18 -0.55 8.24 8.00 3mraA4 VAL 285 HA -0.02 0.11 0.65 -0.75 4.13 4.12 3mraA4 VAL 285 HB 0.02 0.11 0.14 -0.04 2.12 2.35 3mraA4 VAL 285 HG13 0.01 -0.00 0.01 -0.04 0.97 0.95 3mraA4 VAL 285 HG23 0.12 0.01 0.02 -0.04 0.95 1.07 3mraA4 ILE 286 H -0.04 0.47 0.00 -0.55 8.25 8.14 3mraA4 ILE 286 HA -0.04 0.04 0.55 -0.75 4.18 3.98 3mraA4 ILE 286 HB -0.07 0.11 0.23 -0.04 1.89 2.12 3mraA4 ILE 286 HG12 -0.03 0.05 0.00 -0.04 1.49 1.47 3mraA4 ILE 286 HG13 -0.05 -0.03 -0.05 -0.04 1.21 1.04 3mraA4 ILE 286 HG23 -0.05 -0.00 -0.09 -0.04 0.93 0.76 3mraA4 ILE 286 HD13 -0.02 0.00 0.01 -0.04 0.88 0.83 3mraA4 SER 287 H -0.11 0.68 -0.15 -0.55 8.46 8.32 3mraA4 SER 287 HA -0.09 0.01 0.37 -0.75 4.49 4.02 3mraA4 SER 287 HB2 -0.13 -0.02 0.11 -0.04 3.95 3.87 3mraA4 SER 287 HB3 -0.24 0.16 0.16 -0.04 3.93 3.97 3mraA4 SER 288 H -0.14 0.20 -0.66 -0.55 8.46 7.31 3mraA4 SER 288 HA -0.12 0.05 0.35 -0.75 4.49 4.02 3mraA4 SER 288 HB2 -0.20 0.06 0.12 -0.04 3.95 3.89 3mraA4 SER 288 HB3 -0.09 0.11 0.18 -0.04 3.93 4.09 3mraA4 ILE 289 H -0.06 0.57 -0.02 -0.55 8.25 8.19 3mraA4 ILE 289 HA -0.03 0.04 0.51 -0.75 4.18 3.94 3mraA4 ILE 289 HB -0.03 0.10 0.25 -0.04 1.89 2.16 3mraA4 ILE 289 HG12 -0.02 -0.03 0.05 -0.04 1.49 1.46 3mraA4 ILE 289 HG13 -0.03 0.13 0.10 -0.04 1.21 1.37 3mraA4 ILE 289 HG23 -0.02 -0.01 -0.09 -0.04 0.93 0.77 3mraA4 ILE 289 HD13 -0.01 -0.02 -0.03 -0.04 0.88 0.77 3mraA4 ILE 290 H -0.05 0.59 -0.13 -0.55 8.25 8.12 3mraA4 ILE 290 HA -0.03 0.04 0.36 -0.75 4.18 3.80 3mraA4 ILE 290 HB -0.05 0.10 0.15 -0.04 1.89 2.05 3mraA4 ILE 290 HG12 -0.03 -0.02 0.02 -0.04 1.49 1.42 3mraA4 ILE 290 HG13 -0.03 -0.01 0.06 -0.04 1.21 1.19 3mraA4 ILE 290 HG23 -0.03 -0.01 -0.11 -0.04 0.93 0.75 3mraA4 ILE 290 HD13 -0.04 -0.00 -0.07 -0.04 0.88 0.73 3mraA4 ILE 291 H -0.06 0.56 -0.08 -0.55 8.25 8.12 3mraA4 ILE 291 HA -0.04 0.01 0.30 -0.75 4.18 3.69 3mraA4 ILE 291 HB -0.07 0.11 0.18 -0.04 1.89 2.07 3mraA4 ILE 291 HG12 -0.05 -0.06 0.05 -0.04 1.49 1.39 3mraA4 ILE 291 HG13 -0.07 0.21 0.17 -0.04 1.21 1.48 3mraA4 ILE 291 HG23 -0.05 -0.01 -0.06 -0.04 0.93 0.76 3mraA4 ILE 291 HD13 -0.07 -0.02 0.01 -0.04 0.88 0.76 3mraA4 THR 292 H -0.05 0.51 -0.38 -0.55 8.28 7.81 3mraA4 THR 292 HA -0.04 0.00 0.52 -0.75 4.39 4.11 3mraA4 THR 292 HB -0.03 0.17 0.27 -0.04 4.32 4.68 3mraA4 THR 292 HG23 -0.02 -0.04 -0.01 -0.04 1.22 1.12 3mraA4 VAL 293 H -0.03 0.61 -0.06 -0.55 8.24 8.22 3mraA4 VAL 293 HA -0.02 0.01 0.49 -0.75 4.13 3.86 3mraA4 VAL 293 HB -0.02 0.15 0.20 -0.04 2.12 2.42 3mraA4 VAL 293 HG13 -0.01 -0.02 -0.05 -0.04 0.97 0.85 3mraA4 VAL 293 HG23 -0.01 0.01 0.07 -0.04 0.95 0.98 3mraA4 VAL 294 H -0.03 0.38 -0.43 -0.55 8.24 7.61 3mraA4 VAL 294 HA -0.02 0.04 0.45 -0.75 4.13 3.84 3mraA4 VAL 294 HB -0.03 0.07 0.16 -0.04 2.12 2.28 3mraA4 VAL 294 HG13 -0.02 -0.01 -0.09 -0.04 0.97 0.80 3mraA4 VAL 294 HG23 -0.02 0.02 -0.04 -0.04 0.95 0.87 3mraA4 VAL 295 H -0.04 0.61 -0.06 -0.55 8.24 8.20 3mraA4 VAL 295 HA -0.05 0.04 0.59 -0.75 4.13 3.96 3mraA4 VAL 295 HB -0.05 0.17 0.28 -0.04 2.12 2.48 3mraA4 VAL 295 HG13 -0.10 -0.01 -0.11 -0.04 0.97 0.71 3mraA4 VAL 295 HG23 -0.05 0.03 0.07 -0.04 0.95 0.95 3mraA4 ILE 296 H -0.06 0.61 -0.05 -0.55 8.25 8.20 3mraA4 ILE 296 HA -0.26 0.01 0.29 -0.75 4.18 3.47 3mraA4 ILE 296 HB -0.02 0.08 0.16 -0.04 1.89 2.07 3mraA4 ILE 296 HG12 -0.03 0.06 0.12 -0.04 1.49 1.59 3mraA4 ILE 296 HG13 0.01 -0.03 0.02 -0.04 1.21 1.16 3mraA4 ILE 296 HG23 0.07 -0.01 -0.05 -0.04 0.93 0.89 3mraA4 ILE 296 HD13 0.06 -0.01 0.02 -0.04 0.88 0.91 3mraA4 ASN 297 H -0.05 0.25 -0.74 -0.55 8.53 7.44 3mraA4 ASN 297 HA -0.01 0.05 0.42 -0.75 4.76 4.46 3mraA4 ASN 297 HB2 -0.02 0.25 0.19 -0.04 2.88 3.26 3mraA4 ASN 297 HB3 -0.02 0.06 0.14 -0.04 2.79 2.93 3mraA4 ASN 297 HD21 0.00 0.03 0.01 -0.04 7.03 7.03 3mraA4 ASN 297 HD22 0.01 -0.03 -0.00 -0.04 7.74 7.67 3mraA4 THR 298 H -0.03 0.62 0.03 -0.55 8.28 8.35 3mraA4 THR 298 HA -0.00 0.00 0.26 -0.75 4.39 3.90 3mraA4 THR 298 HB -0.01 0.06 0.18 -0.04 4.32 4.50 3mraA4 THR 298 HG23 -0.01 0.02 -0.03 -0.04 1.22 1.17 3mraA4 HIS 299 H -0.03 0.48 -0.39 -0.55 8.41 7.92 3mraA4 HIS 299 HA -0.04 0.07 0.53 -0.75 4.63 4.43 3mraA4 HIS 299 HB2 -0.14 -0.03 0.04 -0.04 3.26 3.09 3mraA4 HIS 299 HB3 -0.48 0.06 0.01 -0.04 3.20 2.75 3mraA4 HIS 299 HD2 0.01 0.01 0.08 -0.04 6.97 7.02 3mraA4 HIS 299 HE1 0.13 -0.03 -0.03 -0.04 7.75 7.77 3mraA4 HIS 300 H -0.10 0.28 -0.26 -0.55 8.41 7.78 3mraA4 HIS 300 HA -0.19 0.12 0.56 -0.75 4.63 4.37 3mraA4 HIS 300 HB2 -0.03 0.13 0.13 -0.04 3.26 3.45 3mraA4 HIS 300 HB3 -0.07 -0.07 0.11 -0.04 3.20 3.13 3mraA4 HIS 300 HD2 -0.58 0.07 -0.29 -0.04 6.97 6.12 3mraA4 HIS 300 HE1 0.05 -0.06 0.02 -0.04 7.75 7.71 3mraA4 ARG 301 H 0.02 0.21 -0.25 -0.55 8.46 7.89 3mraA4 ARG 301 HA 0.01 0.06 0.36 -0.75 4.34 4.02 3mraA4 ARG 301 HB2 0.01 -0.07 0.04 -0.04 1.90 1.84 3mraA4 ARG 301 HB3 0.03 0.15 -0.19 -0.04 1.80 1.75 3mraA4 ARG 301 HG2 0.05 0.01 -0.10 -0.04 1.67 1.59 3mraA4 ARG 301 HG3 0.02 -0.01 0.02 -0.04 1.67 1.66 3mraA4 ARG 301 HD2 0.02 -0.04 -0.02 -0.04 3.22 3.13 3mraA4 ARG 301 HD3 0.03 0.00 -0.07 -0.04 3.22 3.15