============================================================================= 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 9.550 3.684 -13.694 -99.200 -91.000 PHE 5 1.000 10.585 -1.598 -11.356 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1vwnP1 CYS 1 H 0.04 0.00 0.10 -0.55 8.50 8.09 1vwnP1 CYS 1 HA 0.08 -0.06 0.18 -0.75 4.58 4.02 1vwnP1 CYS 1 HB2 0.04 0.00 0.02 -0.04 2.97 3.00 1vwnP1 CYS 1 HB3 0.06 0.00 -0.06 -0.04 2.97 2.93 1vwnP1 HIS 2 H 0.31 0.12 0.13 -0.55 8.41 8.42 1vwnP1 HIS 2 HA 0.07 0.33 0.98 -0.75 4.63 5.25 1vwnP1 HIS 2 HB2 0.13 0.09 -0.04 -0.04 3.26 3.39 1vwnP1 HIS 2 HB3 0.35 -0.05 0.10 -0.04 3.20 3.57 1vwnP1 HIS 2 HD2 0.05 0.05 0.03 -0.04 6.97 7.04 1vwnP1 HIS 2 HE1 -0.09 0.06 0.00 -0.04 7.75 7.68 1vwnP1 PRO 3 HA -0.06 0.43 0.30 -0.51 4.44 4.60 1vwnP1 PRO 3 HB2 -0.16 0.04 -0.05 -0.04 2.28 2.08 1vwnP1 PRO 3 HB3 -0.13 0.08 0.10 -0.04 2.02 2.03 1vwnP1 PRO 3 HG2 -0.71 -0.01 0.07 -0.04 2.03 1.34 1vwnP1 PRO 3 HG3 -0.28 0.07 0.08 -0.04 2.03 1.86 1vwnP1 PRO 3 HD2 -0.72 0.09 0.27 -0.04 3.68 3.27 1vwnP1 PRO 3 HD3 -0.19 0.20 0.18 -0.04 3.65 3.80 1vwnP1 GLN 4 H 0.20 0.05 -0.42 -0.55 8.47 7.75 1vwnP1 GLN 4 HA -0.21 0.07 0.37 -0.75 4.36 3.84 1vwnP1 GLN 4 HB2 -0.14 -0.02 0.06 -0.04 2.15 2.02 1vwnP1 GLN 4 HB3 -1.15 -0.03 -0.01 -0.04 2.02 0.79 1vwnP1 GLN 4 HG2 -1.31 0.02 -0.15 -0.04 2.40 0.93 1vwnP1 GLN 4 HG3 -0.38 0.02 0.09 -0.04 2.39 2.09 1vwnP1 GLN 4 HE21 -0.02 -0.01 -0.01 -0.04 6.97 6.89 1vwnP1 GLN 4 HE22 -0.07 0.01 -0.02 -0.04 7.69 7.57 1vwnP1 PHE 5 H -0.04 0.33 -0.38 -0.55 8.34 7.70 1vwnP1 PHE 5 HA 0.03 0.16 0.79 -0.75 4.62 4.85 1vwnP1 PHE 5 HB2 0.06 -0.05 0.13 -0.04 3.15 3.25 1vwnP1 PHE 5 HB3 0.03 -0.01 0.02 -0.04 3.06 3.06 1vwnP1 PHE 5 HD2 0.06 -0.00 0.00 -0.04 7.28 7.30 1vwnP1 PHE 5 HE2 -0.06 0.00 -0.04 -0.04 7.38 7.24 1vwnP1 PHE 5 HZ -0.05 0.01 -0.04 -0.04 7.32 7.21 1vwnP1 CYS 6 H 0.14 0.38 -0.06 -0.55 8.50 8.42 1vwnP1 CYS 6 HA 0.06 0.27 0.70 -0.75 4.58 4.86 1vwnP1 CYS 6 HB2 0.04 0.02 -0.02 -0.04 2.97 2.97 1vwnP1 CYS 6 HB3 0.07 0.02 -0.12 -0.04 2.97 2.90