============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. PHE 3 1.000 11.884 33.853 51.189 -99.200 -91.000 HIS 7 0.900 15.644 26.083 53.511 -99.200 -91.000 PHE 9 1.000 13.939 32.150 58.529 -99.200 -91.000 TYR 11 0.840 14.896 36.693 62.472 -99.200 -91.000 HIS 15 0.900 14.211 54.701 58.628 -99.200 -91.000 PHE 22 1.000 15.297 44.687 67.104 -99.200 -91.000 TYR 26 0.840 12.744 29.730 62.900 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1c8oB1 ASN 310 HA 0.03 -0.04 0.12 -0.75 4.76 4.11 1c8oB1 ASN 310 HB2 0.02 -0.02 0.11 -0.04 2.88 2.95 1c8oB1 ASN 310 HB3 0.01 -0.01 0.06 -0.04 2.79 2.82 1c8oB1 ASN 310 HD21 0.01 -0.01 -0.02 -0.04 7.03 6.96 1c8oB1 ASN 310 HD22 0.01 0.01 -0.05 -0.04 7.74 7.67 1c8oB1 GLU 311 H 0.03 0.24 0.06 -0.55 8.60 8.38 1c8oB1 GLU 311 HA 0.05 0.09 0.74 -0.75 4.29 4.42 1c8oB1 GLU 311 HB2 0.02 0.08 -0.13 -0.04 2.09 2.02 1c8oB1 GLU 311 HB3 0.01 0.00 0.05 -0.04 1.99 2.01 1c8oB1 GLU 311 HG2 0.02 -0.08 -0.33 -0.04 2.34 1.91 1c8oB1 GLU 311 HG3 0.03 0.01 -0.14 -0.04 2.34 2.20 1c8oB1 PHE 312 H 0.16 0.21 0.04 -0.55 8.34 8.20 1c8oB1 PHE 312 HA -0.02 0.15 0.75 -0.75 4.62 4.74 1c8oB1 PHE 312 HB2 -0.03 0.01 0.01 -0.04 3.15 3.10 1c8oB1 PHE 312 HB3 -0.05 -0.00 0.19 -0.04 3.06 3.16 1c8oB1 PHE 312 HD2 -0.08 -0.03 -0.11 -0.04 7.28 7.02 1c8oB1 PHE 312 HE2 -0.18 -0.01 -0.05 -0.04 7.38 7.11 1c8oB1 PHE 312 HZ -0.15 0.02 -0.02 -0.04 7.32 7.14 1c8oB1 SER 313 H -0.14 0.28 0.05 -0.55 8.46 8.10 1c8oB1 SER 313 HA 0.01 0.15 0.87 -0.75 4.49 4.77 1c8oB1 SER 313 HB2 -0.02 0.03 0.15 -0.04 3.95 4.07 1c8oB1 SER 313 HB3 0.01 -0.00 -0.02 -0.04 3.93 3.88 1c8oB1 ALA 314 H -0.03 0.21 0.03 -0.55 8.40 8.06 1c8oB1 ALA 314 HA -0.25 0.18 0.56 -0.75 4.34 4.08 1c8oB1 ALA 314 HB3 -0.42 0.01 0.11 -0.04 1.41 1.07 1c8oB1 ASP 315 H 0.12 0.42 -0.31 -0.55 8.40 8.08 1c8oB1 ASP 315 HA 0.14 0.20 0.82 -0.75 4.63 5.04 1c8oB1 ASP 315 HB2 0.09 -0.00 0.15 -0.04 2.71 2.90 1c8oB1 ASP 315 HB3 0.07 -0.06 -0.06 -0.04 2.70 2.61 1c8oB1 HIS 316 H 0.15 0.33 -0.36 -0.55 8.41 7.99 1c8oB1 HIS 316 HA 0.10 0.08 0.36 -0.75 4.63 4.41 1c8oB1 HIS 316 HB2 0.05 -0.00 0.16 -0.04 3.26 3.43 1c8oB1 HIS 316 HB3 0.04 0.12 0.09 -0.04 3.20 3.41 1c8oB1 HIS 316 HD2 0.03 -0.00 -0.04 -0.04 6.97 6.92 1c8oB1 HIS 316 HE1 -0.10 0.02 0.03 -0.04 7.75 7.65 1c8oB1 PRO 317 HA -0.02 0.40 0.56 -0.51 4.44 4.87 1c8oB1 PRO 317 HB2 0.06 -0.03 0.05 -0.04 2.28 2.33 1c8oB1 PRO 317 HB3 0.01 -0.03 0.06 -0.04 2.02 2.02 1c8oB1 PRO 317 HG2 0.05 -0.01 0.11 -0.04 2.03 2.14 1c8oB1 PRO 317 HG3 0.01 0.11 0.21 -0.04 2.03 2.33 1c8oB1 PRO 317 HD2 0.21 0.07 0.17 -0.04 3.68 4.09 1c8oB1 PRO 317 HD3 0.13 0.13 0.25 -0.04 3.65 4.13 1c8oB1 PHE 318 H -0.20 0.24 0.31 -0.55 8.34 8.14 1c8oB1 PHE 318 HA 0.01 0.09 0.60 -0.75 4.62 4.57 1c8oB1 PHE 318 HB2 0.03 -0.03 0.14 -0.04 3.15 3.24 1c8oB1 PHE 318 HB3 -0.13 0.23 -0.13 -0.04 3.06 2.99 1c8oB1 PHE 318 HD2 0.07 0.21 -0.36 -0.04 7.28 7.15 1c8oB1 PHE 318 HE2 -0.26 0.02 -0.11 -0.04 7.38 6.99 1c8oB1 PHE 318 HZ -0.57 -0.02 -0.07 -0.04 7.32 6.62 1c8oB1 ILE 319 H 0.31 0.21 0.20 -0.55 8.25 8.42 1c8oB1 ILE 319 HA 0.21 0.26 1.13 -0.75 4.18 5.02 1c8oB1 ILE 319 HB 0.15 -0.03 0.11 -0.04 1.89 2.08 1c8oB1 ILE 319 HG12 0.11 -0.08 -0.07 -0.04 1.49 1.41 1c8oB1 ILE 319 HG13 0.07 0.01 -0.01 -0.04 1.21 1.24 1c8oB1 ILE 319 HG23 0.06 0.04 -0.04 -0.04 0.93 0.94 1c8oB1 ILE 319 HD13 0.05 0.02 -0.08 -0.04 0.88 0.82 1c8oB1 TYR 320 H 0.22 0.46 0.28 -0.55 8.29 8.70 1c8oB1 TYR 320 HA 0.15 0.21 0.90 -0.75 4.56 5.06 1c8oB1 TYR 320 HB2 0.13 0.01 -0.01 -0.04 3.06 3.15 1c8oB1 TYR 320 HB3 0.36 0.06 -0.13 -0.04 2.98 3.23 1c8oB1 TYR 320 HD2 0.09 0.02 -0.19 -0.04 7.15 7.03 1c8oB1 TYR 320 HE2 0.01 0.00 -0.28 -0.04 6.85 6.54 1c8oB1 VAL 321 H 0.15 0.27 0.11 -0.55 8.24 8.22 1c8oB1 VAL 321 HA -0.01 0.11 0.87 -0.75 4.13 4.35 1c8oB1 VAL 321 HB 0.05 -0.03 0.04 -0.04 2.12 2.15 1c8oB1 VAL 321 HG13 0.03 0.07 -0.14 -0.04 0.97 0.89 1c8oB1 VAL 321 HG23 0.02 -0.02 -0.19 -0.04 0.95 0.73 1c8oB1 ILE 322 H 0.12 0.15 0.04 -0.55 8.25 8.01 1c8oB1 ILE 322 HA 0.11 0.17 0.78 -0.75 4.18 4.49 1c8oB1 ILE 322 HB 0.40 -0.09 0.06 -0.04 1.89 2.22 1c8oB1 ILE 322 HG12 0.14 0.07 -0.08 -0.04 1.49 1.58 1c8oB1 ILE 322 HG13 0.17 -0.08 -0.17 -0.04 1.21 1.08 1c8oB1 ILE 322 HG23 0.19 0.02 -0.02 -0.04 0.93 1.08 1c8oB1 ILE 322 HD13 0.01 0.01 -0.06 -0.04 0.88 0.80 1c8oB1 ARG 323 H 0.08 0.30 0.21 -0.55 8.46 8.50 1c8oB1 ARG 323 HA 0.06 -0.09 0.66 -0.75 4.34 4.21 1c8oB1 ARG 323 HB2 0.04 0.19 -0.04 -0.04 1.90 2.05 1c8oB1 ARG 323 HB3 0.04 0.02 -0.36 -0.04 1.80 1.46 1c8oB1 ARG 323 HG2 0.04 -0.13 -0.15 -0.04 1.67 1.39 1c8oB1 ARG 323 HG3 0.02 0.17 -0.57 -0.04 1.67 1.26 1c8oB1 ARG 323 HD2 0.03 -0.04 -0.19 -0.04 3.22 2.97 1c8oB1 ARG 323 HD3 0.01 -0.03 -0.10 -0.04 3.22 3.06 1c8oB1 HIS 324 H 0.13 0.50 0.09 -0.55 8.41 8.58 1c8oB1 HIS 324 HA 0.01 0.07 0.59 -0.75 4.63 4.54 1c8oB1 HIS 324 HB2 -0.01 0.06 0.09 -0.04 3.26 3.36 1c8oB1 HIS 324 HB3 -0.01 -0.11 0.13 -0.04 3.20 3.16 1c8oB1 HIS 324 HD2 0.00 0.01 0.10 -0.04 6.97 7.04 1c8oB1 HIS 324 HE1 -0.00 0.05 -0.03 -0.04 7.75 7.72 1c8oB1 VAL 325 H -0.00 0.14 0.14 -0.55 8.24 7.97 1c8oB1 VAL 325 HA -0.06 0.08 0.33 -0.75 4.13 3.73 1c8oB1 VAL 325 HB -0.12 0.07 0.03 -0.04 2.12 2.06 1c8oB1 VAL 325 HG13 -0.03 0.01 0.10 -0.04 0.97 1.01 1c8oB1 VAL 325 HG23 -0.48 -0.19 0.04 -0.04 0.95 0.28 1c8oB1 ASP 326 H -0.41 0.01 -0.15 -0.55 8.40 7.30 1c8oB1 ASP 326 HA -0.08 0.26 0.92 -0.75 4.63 4.99 1c8oB1 GLY 327 H -0.13 0.62 -0.35 -0.55 8.43 8.02 1c8oB1 GLY 327 HA2 0.05 0.19 0.78 -0.51 4.01 4.52 1c8oB1 GLY 327 HA3 0.25 -0.13 0.34 -0.51 4.01 3.96 1c8oB1 LYS 328 H 0.08 0.04 0.13 -0.55 8.42 8.12 1c8oB1 LYS 328 HA 0.01 0.12 0.45 -0.75 4.32 4.15 1c8oB1 ILE 329 H -0.01 0.13 0.16 -0.55 8.25 7.97 1c8oB1 ILE 329 HA 0.00 0.12 0.75 -0.75 4.18 4.30 1c8oB1 ILE 329 HB -0.02 -0.05 0.17 -0.04 1.89 1.94 1c8oB1 ILE 329 HG12 0.00 -0.00 0.02 -0.04 1.49 1.47 1c8oB1 ILE 329 HG13 0.01 0.06 0.01 -0.04 1.21 1.24 1c8oB1 ILE 329 HG23 -0.01 -0.00 -0.12 -0.04 0.93 0.75 1c8oB1 ILE 329 HD13 -0.00 -0.03 0.01 -0.04 0.88 0.83 1c8oB1 LEU 330 H -0.01 0.31 0.25 -0.55 8.37 8.36 1c8oB1 LEU 330 HA -0.28 0.10 0.57 -0.75 4.35 3.99 1c8oB1 LEU 330 HB2 0.03 -0.04 -0.14 -0.04 1.64 1.44 1c8oB1 LEU 330 HB3 -0.35 -0.01 -0.10 -0.04 1.64 1.14 1c8oB1 LEU 330 HG -0.17 0.01 -0.03 -0.04 1.64 1.41 1c8oB1 LEU 330 HD13 -0.07 0.04 -0.23 -0.04 0.93 0.63 1c8oB1 LEU 330 HD23 0.04 -0.02 -0.14 -0.04 0.89 0.74 1c8oB1 PHE 331 H 0.06 0.40 0.19 -0.55 8.34 8.44 1c8oB1 PHE 331 HA -0.03 0.22 0.67 -0.75 4.62 4.72 1c8oB1 PHE 331 HB2 -0.02 -0.13 -0.02 -0.04 3.15 2.94 1c8oB1 PHE 331 HB3 -0.06 -0.04 0.09 -0.04 3.06 3.01 1c8oB1 PHE 331 HD2 0.00 -0.06 -0.06 -0.04 7.28 7.12 1c8oB1 PHE 331 HE2 0.01 -0.02 -0.04 -0.04 7.38 7.29 1c8oB1 PHE 331 HZ 0.01 -0.01 -0.03 -0.04 7.32 7.24 1c8oB1 VAL 332 H 0.07 0.22 0.07 -0.55 8.24 8.05 1c8oB1 VAL 332 HA -0.14 0.18 0.69 -0.75 4.13 4.10 1c8oB1 VAL 332 HB -0.02 0.14 0.20 -0.04 2.12 2.40 1c8oB1 VAL 332 HG13 -0.01 -0.03 -0.18 -0.04 0.97 0.71 1c8oB1 VAL 332 HG23 -0.04 0.00 -0.10 -0.04 0.95 0.77 1c8oB1 GLY 333 H -0.59 0.52 0.34 -0.55 8.43 8.15 1c8oB1 GLY 333 HA2 -0.12 0.19 0.85 -0.51 4.01 4.42 1c8oB1 GLY 333 HA3 -0.34 0.01 0.36 -0.51 4.01 3.52 1c8oB1 ARG 334 H 0.04 0.24 0.22 -0.55 8.46 8.41 1c8oB1 ARG 334 HA 0.08 0.31 1.05 -0.75 4.34 5.03 1c8oB1 ARG 334 HB2 0.01 0.01 -0.07 -0.04 1.90 1.81 1c8oB1 ARG 334 HB3 -0.01 -0.04 0.11 -0.04 1.80 1.82 1c8oB1 ARG 334 HG2 -0.04 0.04 -0.18 -0.04 1.67 1.46 1c8oB1 ARG 334 HG3 0.01 0.01 -0.08 -0.04 1.67 1.56 1c8oB1 ARG 334 HD2 -0.04 -0.07 -0.12 -0.04 3.22 2.95 1c8oB1 ARG 334 HD3 -0.02 0.02 -0.12 -0.04 3.22 3.06 1c8oB1 TYR 335 H -0.23 0.68 0.26 -0.55 8.29 8.46 1c8oB1 TYR 335 HA -0.19 0.13 0.85 -0.75 4.56 4.60 1c8oB1 TYR 335 HB2 -0.93 -0.02 -0.02 -0.04 3.06 2.05 1c8oB1 TYR 335 HB3 -1.77 -0.00 0.17 -0.04 2.98 1.33 1c8oB1 TYR 335 HD2 -0.22 -0.01 -0.15 -0.04 7.15 6.72 1c8oB1 TYR 335 HE2 -0.02 0.02 -0.16 -0.04 6.85 6.66 1c8oB1 SER 336 H -0.31 0.17 0.12 -0.55 8.46 7.89 1c8oB1 SER 336 HA -0.15 0.18 0.91 -0.75 4.49 4.67 1c8oB1 SER 336 HB2 -0.14 -0.01 0.11 -0.04 3.95 3.87 1c8oB1 SER 336 HB3 -0.10 0.01 -0.02 -0.04 3.93 3.79 1c8oB1 SER 337 H -0.41 0.15 0.16 -0.55 8.46 7.81 1c8oB1 SER 337 HA -0.20 0.26 0.80 -0.75 4.49 4.61 1c8oB1 PRO 338 HA 0.06 0.12 0.35 -0.51 4.44 4.46 1c8oB1 PRO 338 HB2 0.01 -0.05 0.00 -0.04 2.28 2.20 1c8oB1 PRO 338 HB3 0.08 0.05 0.02 -0.04 2.02 2.13 1c8oB1 PRO 338 HG2 0.04 0.05 0.04 -0.04 2.03 2.12 1c8oB1 PRO 338 HG3 0.13 0.09 -0.01 -0.04 2.03 2.19 1c8oB1 PRO 338 HD2 -0.04 0.08 0.19 -0.04 3.68 3.86 1c8oB1 PRO 338 HD3 -0.07 0.23 0.14 -0.04 3.65 3.91 1c8oB1 THR 339 H -0.07 0.03 -0.33 -0.55 8.28 7.36 1c8oB1 THR 339 HA -0.03 -0.02 0.26 -0.75 4.39 3.84 1c8oB1 THR 339 HB -0.02 -0.00 0.01 -0.04 4.32 4.27 1c8oB1 THR 339 HG23 -0.07 0.01 -0.06 -0.04 1.22 1.06 1c8oB1 THR 340 H -0.00 0.04 -0.10 -0.55 8.28 7.67 1c8oB1 THR 340 HA 0.02 0.09 0.37 -0.75 4.39 4.11 1c8oB1 ASN 341 H 0.01 0.30 0.30 -0.55 8.53 8.59 1c8oB1 ASN 341 HA 0.00 0.12 0.40 -0.75 4.76 4.53 1c8oB1 ASN 341 HB2 0.01 0.14 0.18 -0.04 2.88 3.17 1c8oB1 ASN 341 HB3 0.01 -0.04 0.10 -0.04 2.79 2.82 1c8oB1 ASN 341 HD21 0.00 -0.05 -0.00 -0.04 7.03 6.94 1c8oB1 ASN 341 HD22 0.01 0.12 0.04 -0.04 7.74 7.86