============================================================================= 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 3.627 -13.831 -99.200 -91.000 PHE 5 1.000 10.780 -1.724 -11.184 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1vwdP1 CYS 1 H 0.08 0.00 -0.20 -0.55 8.50 7.83 1vwdP1 CYS 1 HA 0.08 -0.06 0.17 -0.75 4.58 4.02 1vwdP1 CYS 1 HB2 0.03 -0.01 0.05 -0.04 2.97 3.01 1vwdP1 CYS 1 HB3 0.03 -0.00 0.11 -0.04 2.97 3.07 1vwdP1 HIS 2 H 0.26 0.11 0.13 -0.55 8.41 8.36 1vwdP1 HIS 2 HA 0.07 0.19 0.55 -0.75 4.63 4.68 1vwdP1 HIS 2 HB2 0.15 0.05 0.13 -0.04 3.26 3.54 1vwdP1 HIS 2 HB3 0.38 -0.07 0.14 -0.04 3.20 3.61 1vwdP1 HIS 2 HD2 0.06 0.02 0.04 -0.04 6.97 7.05 1vwdP1 HIS 2 HE1 -0.05 0.06 -0.03 -0.04 7.75 7.69 1vwdP1 PRO 3 HA -0.07 0.44 0.32 -0.51 4.44 4.62 1vwdP1 PRO 3 HB2 -0.13 0.03 0.02 -0.04 2.28 2.16 1vwdP1 PRO 3 HB3 -0.13 0.06 0.11 -0.04 2.02 2.02 1vwdP1 PRO 3 HG2 -0.61 -0.00 0.07 -0.04 2.03 1.44 1vwdP1 PRO 3 HG3 -0.27 0.05 0.08 -0.04 2.03 1.85 1vwdP1 PRO 3 HD2 -0.91 0.03 0.28 -0.04 3.68 3.03 1vwdP1 PRO 3 HD3 -0.25 0.22 0.21 -0.04 3.65 3.78 1vwdP1 GLN 4 H 0.61 -0.00 -0.60 -0.55 8.47 7.93 1vwdP1 GLN 4 HE21 -0.03 -0.01 -0.01 -0.04 6.97 6.88 1vwdP1 GLN 4 HE22 -0.17 0.02 -0.02 -0.04 7.69 7.47 1vwdP1 GLN 4 HA -0.18 0.12 0.40 -0.75 4.36 3.95 1vwdP1 GLN 4 HB2 -0.20 -0.03 0.04 -0.04 2.15 1.92 1vwdP1 GLN 4 HB3 -1.20 -0.04 0.01 -0.04 2.02 0.75 1vwdP1 GLN 4 HG2 -1.20 0.02 -0.13 -0.04 2.40 1.05 1vwdP1 GLN 4 HG3 -0.38 0.03 0.07 -0.04 2.39 2.07 1vwdP1 PHE 5 H 0.03 0.23 -0.28 -0.55 8.34 7.77 1vwdP1 PHE 5 HA 0.03 0.14 0.56 -0.75 4.62 4.60 1vwdP1 PHE 5 HB2 0.06 -0.03 0.11 -0.04 3.15 3.25 1vwdP1 PHE 5 HB3 0.03 0.01 0.01 -0.04 3.06 3.07 1vwdP1 PHE 5 HD2 0.05 -0.01 -0.01 -0.04 7.28 7.27 1vwdP1 PHE 5 HE2 -0.08 0.01 -0.03 -0.04 7.38 7.24 1vwdP1 PHE 5 HZ -0.05 0.01 -0.03 -0.04 7.32 7.22 1vwdP1 CYS 6 H 0.15 0.50 -0.05 -0.55 8.50 8.55 1vwdP1 CYS 6 HA 0.06 0.23 0.54 -0.75 4.58 4.65 1vwdP1 CYS 6 HB2 0.05 0.03 -0.02 -0.04 2.97 2.99 1vwdP1 CYS 6 HB3 0.09 -0.08 -0.09 -0.04 2.97 2.86