============================================================================= 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 9.750 3.581 -13.716 -99.200 -91.000 PHE 5 1.000 10.627 -1.584 -11.451 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1vwmP1 CYS 1 H 0.04 0.00 0.10 -0.55 8.50 8.09 1vwmP1 CYS 1 HA 0.09 -0.06 0.18 -0.75 4.58 4.03 1vwmP1 CYS 1 HB2 0.04 0.00 0.03 -0.04 2.97 3.01 1vwmP1 CYS 1 HB3 0.06 0.00 -0.06 -0.04 2.97 2.93 1vwmP1 HIS 2 H 0.32 0.11 0.12 -0.55 8.41 8.42 1vwmP1 HIS 2 HA 0.07 0.32 0.96 -0.75 4.63 5.23 1vwmP1 HIS 2 HB2 0.14 0.09 -0.05 -0.04 3.26 3.40 1vwmP1 HIS 2 HB3 0.40 -0.04 0.09 -0.04 3.20 3.61 1vwmP1 HIS 2 HD2 0.04 0.05 0.03 -0.04 6.97 7.05 1vwmP1 HIS 2 HE1 -0.11 0.07 -0.00 -0.04 7.75 7.66 1vwmP1 PRO 3 HA -0.09 0.47 0.28 -0.51 4.44 4.59 1vwmP1 PRO 3 HB2 -0.18 0.04 -0.01 -0.04 2.28 2.10 1vwmP1 PRO 3 HB3 -0.14 0.07 0.10 -0.04 2.02 2.00 1vwmP1 PRO 3 HG2 -0.67 0.00 0.07 -0.04 2.03 1.39 1vwmP1 PRO 3 HG3 -0.27 0.07 0.08 -0.04 2.03 1.87 1vwmP1 PRO 3 HD2 -0.95 0.08 0.25 -0.04 3.68 3.02 1vwmP1 PRO 3 HD3 -0.23 0.20 0.19 -0.04 3.65 3.76 1vwmP1 GLN 4 H 0.02 0.04 -0.46 -0.55 8.47 7.52 1vwmP1 GLN 4 HA -0.21 0.09 0.41 -0.75 4.36 3.90 1vwmP1 GLN 4 HB2 -0.13 -0.02 0.06 -0.04 2.15 2.02 1vwmP1 GLN 4 HB3 -1.18 -0.04 -0.02 -0.04 2.02 0.75 1vwmP1 GLN 4 HG2 -1.08 0.02 -0.11 -0.04 2.40 1.19 1vwmP1 GLN 4 HG3 -0.33 0.02 0.10 -0.04 2.39 2.14 1vwmP1 GLN 4 HE21 -0.02 -0.01 -0.01 -0.04 6.97 6.90 1vwmP1 GLN 4 HE22 -0.07 0.01 -0.01 -0.04 7.69 7.58 1vwmP1 PHE 5 H -0.06 0.37 -0.37 -0.55 8.34 7.73 1vwmP1 PHE 5 HA 0.04 0.15 0.78 -0.75 4.62 4.84 1vwmP1 PHE 5 HB2 0.06 -0.05 0.15 -0.04 3.15 3.27 1vwmP1 PHE 5 HB3 0.03 -0.01 0.01 -0.04 3.06 3.04 1vwmP1 PHE 5 HD2 0.07 -0.01 -0.00 -0.04 7.28 7.30 1vwmP1 PHE 5 HE2 -0.05 0.01 -0.04 -0.04 7.38 7.25 1vwmP1 PHE 5 HZ -0.04 0.01 -0.04 -0.04 7.32 7.21 1vwmP1 CYS 6 H 0.14 0.40 -0.02 -0.55 8.50 8.47 1vwmP1 CYS 6 HA 0.06 0.26 0.66 -0.75 4.58 4.80 1vwmP1 CYS 6 HB2 0.04 0.02 -0.02 -0.04 2.97 2.97 1vwmP1 CYS 6 HB3 0.07 0.04 -0.09 -0.04 2.97 2.94