============================================================================= 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 2 0.900 9.704 3.706 -13.864 -99.200 -91.000 PHE 5 1.000 10.226 -1.291 -11.587 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1vwbP1 CYS 1 H 0.04 0.00 0.07 -0.55 8.50 8.06 1vwbP1 CYS 1 HA 0.07 -0.07 0.15 -0.75 4.58 3.98 1vwbP1 CYS 1 HB2 0.06 -0.00 0.01 -0.04 2.97 2.99 1vwbP1 CYS 1 HB3 0.06 -0.00 -0.02 -0.04 2.97 2.97 1vwbP1 HIS 2 H 0.30 0.11 0.10 -0.55 8.41 8.37 1vwbP1 HIS 2 HA 0.09 0.21 0.70 -0.75 4.63 4.88 1vwbP1 HIS 2 HB2 0.17 0.06 0.12 -0.04 3.26 3.57 1vwbP1 HIS 2 HB3 0.55 -0.03 0.14 -0.04 3.20 3.81 1vwbP1 HIS 2 HD2 0.07 0.03 0.05 -0.04 6.97 7.07 1vwbP1 HIS 2 HE1 -0.08 0.08 -0.02 -0.04 7.75 7.69 1vwbP1 PRO 3 HA -0.07 0.37 0.39 -0.51 4.44 4.62 1vwbP1 PRO 3 HB2 -0.14 0.03 0.00 -0.04 2.28 2.13 1vwbP1 PRO 3 HB3 -0.12 0.09 0.12 -0.04 2.02 2.06 1vwbP1 PRO 3 HG2 -0.55 0.00 0.07 -0.04 2.03 1.51 1vwbP1 PRO 3 HG3 -0.24 0.06 0.08 -0.04 2.03 1.89 1vwbP1 PRO 3 HD2 -0.88 0.05 0.28 -0.04 3.68 3.09 1vwbP1 PRO 3 HD3 -0.23 0.23 0.21 -0.04 3.65 3.82 1vwbP1 GLN 4 H 0.43 0.03 -0.50 -0.55 8.47 7.88 1vwbP1 GLN 4 HE21 -0.01 -0.01 -0.01 -0.04 6.97 6.91 1vwbP1 GLN 4 HE22 -0.09 0.01 -0.01 -0.04 7.69 7.56 1vwbP1 GLN 4 HA -0.21 0.11 0.55 -0.75 4.36 4.05 1vwbP1 GLN 4 HB2 -0.24 -0.03 0.06 -0.04 2.15 1.91 1vwbP1 GLN 4 HB3 -1.61 -0.02 -0.04 -0.04 2.02 0.31 1vwbP1 GLN 4 HG2 -0.97 0.03 -0.05 -0.04 2.40 1.37 1vwbP1 GLN 4 HG3 -0.35 0.02 0.09 -0.04 2.39 2.11 1vwbP1 PHE 5 H 0.03 0.35 -0.28 -0.55 8.34 7.89 1vwbP1 PHE 5 HA 0.04 0.16 0.71 -0.75 4.62 4.78 1vwbP1 PHE 5 HB2 0.07 0.00 0.07 -0.04 3.15 3.25 1vwbP1 PHE 5 HB3 0.03 -0.00 0.03 -0.04 3.06 3.08 1vwbP1 PHE 5 HD2 0.09 -0.01 -0.02 -0.04 7.28 7.30 1vwbP1 PHE 5 HE2 -0.10 0.01 -0.04 -0.04 7.38 7.21 1vwbP1 PHE 5 HZ -0.06 0.01 -0.03 -0.04 7.32 7.20 1vwbP1 CYS 6 H 0.10 0.35 -0.05 -0.55 8.50 8.35 1vwbP1 CYS 6 HA 0.05 0.26 0.63 -0.75 4.58 4.76 1vwbP1 CYS 6 HB2 0.04 0.01 -0.00 -0.04 2.97 2.97 1vwbP1 CYS 6 HB3 0.07 0.04 -0.14 -0.04 2.97 2.90