============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. HIS 1 0.900 58.656 73.565 -1.562 -99.200 -91.000 PHE 8 1.000 46.869 69.955 -4.964 -99.200 -91.000 TYR 9 0.840 54.666 75.509 -4.060 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1acyP1 HIS 315 HA -0.18 -0.08 0.21 -0.75 4.63 3.83 1acyP1 HIS 315 HB2 -0.25 0.01 0.07 -0.04 3.26 3.05 1acyP1 HIS 315 HB3 -0.51 0.02 0.04 -0.04 3.20 2.71 1acyP1 HIS 315 HD2 -0.18 -0.01 0.03 -0.04 6.97 6.77 1acyP1 HIS 315 HE1 0.02 -0.01 0.00 -0.04 7.75 7.71 1acyP1 ILE 316 H -0.05 0.15 0.17 -0.55 8.25 7.97 1acyP1 ILE 316 HA -0.05 0.12 0.74 -0.75 4.18 4.23 1acyP1 ILE 316 HB -0.04 -0.07 0.10 -0.04 1.89 1.84 1acyP1 ILE 316 HG12 -0.04 -0.02 0.05 -0.04 1.49 1.44 1acyP1 ILE 316 HG13 -0.03 0.00 -0.28 -0.04 1.21 0.86 1acyP1 ILE 316 HG23 -0.06 0.03 -0.14 -0.04 0.93 0.72 1acyP1 ILE 316 HD13 -0.03 -0.00 -0.03 -0.04 0.88 0.78 1acyP1 GLY 319 H -0.04 0.10 0.14 -0.55 8.43 8.09 1acyP1 GLY 319 HA2 -0.02 -0.00 0.32 -0.51 4.01 3.79 1acyP1 GLY 319 HA3 -0.02 0.24 0.72 -0.51 4.01 4.43 1acyP1 PRO 320 HA -0.04 0.01 0.67 -0.51 4.44 4.57 1acyP1 PRO 320 HB2 0.04 0.06 0.09 -0.04 2.28 2.42 1acyP1 PRO 320 HB3 0.01 0.03 0.14 -0.04 2.02 2.16 1acyP1 PRO 320 HG2 0.02 0.07 0.13 -0.04 2.03 2.21 1acyP1 PRO 320 HG3 0.01 0.05 0.10 -0.04 2.03 2.15 1acyP1 PRO 320 HD2 -0.00 0.14 0.27 -0.04 3.68 4.04 1acyP1 PRO 320 HD3 -0.01 0.12 0.11 -0.04 3.65 3.83 1acyP1 GLY 321 H -0.08 0.14 0.08 -0.55 8.43 8.02 1acyP1 GLY 321 HA2 -0.16 0.01 0.26 -0.51 4.01 3.61 1acyP1 GLY 321 HA3 0.11 0.20 0.23 -0.51 4.01 4.04 1acyP1 ARG 322 H -0.10 0.33 -1.12 -0.55 8.46 7.02 1acyP1 ARG 322 HA -0.10 0.06 0.06 -0.75 4.34 3.61 1acyP1 ARG 322 HB2 -0.09 0.39 -0.21 -0.04 1.90 1.95 1acyP1 ARG 322 HB3 -0.13 -0.18 -0.02 -0.04 1.80 1.43 1acyP1 ARG 322 HG2 -0.06 -0.02 -0.17 -0.04 1.67 1.38 1acyP1 ARG 322 HG3 -0.06 0.15 -0.33 -0.04 1.67 1.39 1acyP1 ARG 322 HD2 -0.06 -0.05 -0.02 -0.04 3.22 3.05 1acyP1 ARG 322 HD3 -0.05 0.05 0.08 -0.04 3.22 3.26 1acyP1 ALA 323 H -0.34 -0.03 -0.45 -0.55 8.40 7.03 1acyP1 ALA 323 HA -0.09 0.06 0.17 -0.75 4.34 3.73 1acyP1 ALA 323 HB3 -0.31 -0.02 0.03 -0.04 1.41 1.08 1acyP1 PHE 324 H -0.83 0.40 -0.01 -0.55 8.34 7.34 1acyP1 PHE 324 HA 0.04 0.17 0.78 -0.75 4.62 4.86 1acyP1 PHE 324 HB2 0.02 0.03 0.18 -0.04 3.15 3.34 1acyP1 PHE 324 HB3 0.02 -0.02 0.03 -0.04 3.06 3.05 1acyP1 PHE 324 HD2 0.03 0.04 -0.09 -0.04 7.28 7.22 1acyP1 PHE 324 HE2 0.02 -0.03 0.00 -0.04 7.38 7.34 1acyP1 PHE 324 HZ 0.02 -0.04 0.01 -0.04 7.32 7.27 1acyP1 TYR 325 H 0.17 0.41 -0.56 -0.55 8.29 7.75 1acyP1 TYR 325 HA 0.07 0.01 0.28 -0.75 4.56 4.17 1acyP1 TYR 325 HB2 -0.04 0.23 -0.01 -0.04 3.06 3.20 1acyP1 TYR 325 HB3 -0.04 -0.05 -0.04 -0.04 2.98 2.81 1acyP1 TYR 325 HD2 -0.12 -0.00 -0.08 -0.04 7.15 6.90 1acyP1 TYR 325 HE2 -0.19 -0.02 -0.03 -0.04 6.85 6.57 1acyP1 THR 326 H 0.11 0.10 -0.42 -0.55 8.28 7.52 1acyP1 THR 326 HA -0.14 0.12 0.26 -0.75 4.39 3.87 1acyP1 THR 326 HB 0.05 0.03 0.01 -0.04 4.32 4.36 1acyP1 THR 326 HG23 -0.00 0.00 0.01 -0.04 1.22 1.18