============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. HIS 1 0.900 82.092 78.335 -17.885 -99.200 -91.000 PHE 8 1.000 71.352 73.426 -31.751 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2f58P1 HIS 315 HA 0.01 -0.02 0.11 -0.75 4.63 3.97 2f58P1 HIS 315 HB2 0.01 -0.01 0.04 -0.04 3.26 3.26 2f58P1 HIS 315 HB3 0.01 -0.02 0.13 -0.04 3.20 3.27 2f58P1 HIS 315 HD2 0.00 0.01 -0.01 -0.04 6.97 6.93 2f58P1 HIS 315 HE1 0.00 -0.00 0.00 -0.04 7.75 7.71 2f58P1 ILE 316 H 0.03 0.35 0.12 -0.55 8.25 8.20 2f58P1 ILE 316 HA 0.05 0.05 0.69 -0.75 4.18 4.23 2f58P1 ILE 316 HB 0.04 -0.02 0.01 -0.04 1.89 1.88 2f58P1 ILE 316 HG12 0.06 0.21 0.15 -0.04 1.49 1.87 2f58P1 ILE 316 HG13 0.04 0.02 0.04 -0.04 1.21 1.27 2f58P1 ILE 316 HG23 0.02 0.00 0.00 -0.04 0.93 0.91 2f58P1 ILE 316 HD13 0.05 -0.03 0.10 -0.04 0.88 0.95 2f58P1 GLY 319 H 0.04 0.08 0.09 -0.55 8.43 8.09 2f58P1 GLY 319 HA2 0.03 0.12 0.44 -0.51 4.01 4.10 2f58P1 GLY 319 HA3 0.03 -0.04 0.34 -0.51 4.01 3.83 2f58P1 PRO 320 HA 0.00 0.17 0.47 -0.51 4.44 4.58 2f58P1 PRO 320 HB2 -0.00 0.03 0.03 -0.04 2.28 2.30 2f58P1 PRO 320 HB3 0.00 0.04 0.13 -0.04 2.02 2.15 2f58P1 PRO 320 HG2 0.01 -0.01 0.07 -0.04 2.03 2.06 2f58P1 PRO 320 HG3 0.01 0.05 0.08 -0.04 2.03 2.13 2f58P1 PRO 320 HD2 0.02 0.04 0.24 -0.04 3.68 3.93 2f58P1 PRO 320 HD3 0.02 0.19 0.18 -0.04 3.65 4.00 2f58P1 GLY 321 H 0.01 -0.01 -0.35 -0.55 8.43 7.53 2f58P1 GLY 321 HA2 -0.00 0.17 0.55 -0.51 4.01 4.22 2f58P1 GLY 321 HA3 0.00 -0.05 0.21 -0.51 4.01 3.67 2f58P1 ARG 322 H 0.02 0.20 -0.34 -0.55 8.46 7.79 2f58P1 ARG 322 HA 0.04 -0.04 0.48 -0.75 4.34 4.07 2f58P1 ARG 322 HB2 0.04 0.20 0.02 -0.04 1.90 2.11 2f58P1 ARG 322 HB3 0.07 -0.00 0.09 -0.04 1.80 1.92 2f58P1 ARG 322 HG2 0.03 -0.16 0.04 -0.04 1.67 1.54 2f58P1 ARG 322 HG3 0.04 -0.12 0.12 -0.04 1.67 1.66 2f58P1 ARG 322 HD2 0.04 -0.00 -0.00 -0.04 3.22 3.21 2f58P1 ARG 322 HD3 0.03 -0.03 0.05 -0.04 3.22 3.23 2f58P1 ALA 323 H 0.06 0.06 0.19 -0.55 8.40 8.17 2f58P1 ALA 323 HA -0.15 0.14 0.45 -0.75 4.34 4.03 2f58P1 ALA 323 HB3 -0.13 -0.01 0.11 -0.04 1.41 1.33 2f58P1 PHE 324 H 0.22 0.04 -0.10 -0.55 8.34 7.95 2f58P1 PHE 324 HA 0.00 0.21 1.04 -0.75 4.62 5.11 2f58P1 PHE 324 HB2 0.00 -0.04 0.03 -0.04 3.15 3.10 2f58P1 PHE 324 HB3 0.00 0.11 0.03 -0.04 3.06 3.16 2f58P1 PHE 324 HD2 0.00 -0.04 -0.02 -0.04 7.28 7.19 2f58P1 PHE 324 HE2 0.00 -0.01 -0.03 -0.04 7.38 7.30 2f58P1 PHE 324 HZ 0.00 -0.01 -0.03 -0.04 7.32 7.25 2f58P1 GLY 10 H 0.12 0.09 0.09 -0.55 8.43 8.18 2f58P1 GLY 10 HA2 0.06 0.21 0.76 -0.51 4.01 4.53 2f58P1 GLY 10 HA3 0.04 0.00 0.30 -0.51 4.01 3.84 2f58P1 GLY 11 H 0.03 0.14 0.03 -0.55 8.43 8.08 2f58P1 GLY 11 HA2 0.05 0.19 0.07 -0.51 4.01 3.81 2f58P1 GLY 11 HA3 0.03 0.11 0.55 -0.51 4.01 4.20 2f58P1 GLY 12 H 0.02 0.07 -0.04 -0.55 8.43 7.94 2f58P1 GLY 12 HA2 0.01 0.22 0.54 -0.51 4.01 4.28 2f58P1 GLY 12 HA3 0.01 0.08 0.13 -0.51 4.01 3.71