============================================================================= 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 10.100 3.613 -13.823 -99.200 -91.000 PHE 5 1.000 12.614 -2.943 -9.790 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1vwcP1 CYS 1 H 0.06 0.00 -0.18 -0.55 8.50 7.84 1vwcP1 CYS 1 HA 0.06 -0.05 0.16 -0.75 4.58 3.99 1vwcP1 CYS 1 HB2 0.03 -0.01 0.05 -0.04 2.97 3.00 1vwcP1 CYS 1 HB3 0.02 -0.00 0.11 -0.04 2.97 3.06 1vwcP1 HIS 2 H 0.17 0.12 0.11 -0.55 8.41 8.26 1vwcP1 HIS 2 HA 0.02 0.18 0.47 -0.75 4.63 4.55 1vwcP1 HIS 2 HB2 0.04 0.05 0.12 -0.04 3.26 3.44 1vwcP1 HIS 2 HB3 0.08 -0.06 0.14 -0.04 3.20 3.32 1vwcP1 HIS 2 HD2 0.01 0.03 0.05 -0.04 6.97 7.02 1vwcP1 HIS 2 HE1 -0.03 0.06 -0.03 -0.04 7.75 7.71 1vwcP1 PRO 3 HA -0.18 0.25 0.44 -0.51 4.44 4.44 1vwcP1 PRO 3 HB2 -0.83 -0.03 0.04 -0.04 2.28 1.42 1vwcP1 PRO 3 HB3 -0.25 0.06 0.06 -0.04 2.02 1.86 1vwcP1 PRO 3 HG2 -0.38 0.01 0.11 -0.04 2.03 1.72 1vwcP1 PRO 3 HG3 -0.20 0.07 0.11 -0.04 2.03 1.97 1vwcP1 PRO 3 HD2 -0.31 0.02 0.31 -0.04 3.68 3.66 1vwcP1 PRO 3 HD3 -0.16 0.26 0.19 -0.04 3.65 3.90 1vwcP1 GLN 4 H 0.25 0.00 -0.60 -0.55 8.47 7.58 1vwcP1 GLN 4 HE21 -0.00 -0.01 -0.01 -0.04 6.97 6.91 1vwcP1 GLN 4 HE22 -0.30 0.02 -0.02 -0.04 7.69 7.34 1vwcP1 GLN 4 HA -0.13 0.08 0.15 -0.75 4.36 3.70 1vwcP1 GLN 4 HB2 0.21 -0.04 0.05 -0.04 2.15 2.33 1vwcP1 GLN 4 HB3 0.04 -0.01 0.02 -0.04 2.02 2.03 1vwcP1 GLN 4 HG2 -1.18 0.02 -0.11 -0.04 2.40 1.09 1vwcP1 GLN 4 HG3 -0.32 0.02 0.07 -0.04 2.39 2.12 1vwcP1 PHE 5 H 0.12 0.27 -0.09 -0.55 8.34 8.08 1vwcP1 PHE 5 HA 0.02 0.20 0.86 -0.75 4.62 4.95 1vwcP1 PHE 5 HB2 0.05 -0.04 0.05 -0.04 3.15 3.17 1vwcP1 PHE 5 HB3 0.02 0.00 -0.00 -0.04 3.06 3.04 1vwcP1 PHE 5 HD2 0.03 -0.02 -0.01 -0.04 7.28 7.25 1vwcP1 PHE 5 HE2 0.01 -0.01 -0.02 -0.04 7.38 7.32 1vwcP1 PHE 5 HZ 0.01 -0.01 -0.02 -0.04 7.32 7.26 1vwcP1 CYS 6 H 0.10 0.39 -0.11 -0.55 8.50 8.33 1vwcP1 CYS 6 HA 0.06 0.20 0.53 -0.75 4.58 4.61 1vwcP1 CYS 6 HB2 0.04 0.02 -0.04 -0.04 2.97 2.96 1vwcP1 CYS 6 HB3 0.07 -0.10 -0.12 -0.04 2.97 2.79