============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. HIS 2 0.900 9.718 3.928 -14.171 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1vwfP1 CYS 1 H 0.02 0.00 0.05 -0.55 8.50 8.02 1vwfP1 CYS 1 HA 0.03 -0.05 0.18 -0.75 4.58 3.98 1vwfP1 CYS 1 HB2 0.00 -0.08 0.05 -0.04 2.97 2.91 1vwfP1 CYS 1 HB3 0.01 0.16 -0.04 -0.04 2.97 3.06 1vwfP1 HIS 2 H 0.11 0.02 0.08 -0.55 8.41 8.07 1vwfP1 HIS 2 HA 0.00 0.10 0.50 -0.75 4.63 4.47 1vwfP1 HIS 2 HB2 0.00 0.01 0.13 -0.04 3.26 3.36 1vwfP1 HIS 2 HB3 0.00 -0.04 0.09 -0.04 3.20 3.20 1vwfP1 HIS 2 HD2 0.00 0.01 0.04 -0.04 6.97 6.97 1vwfP1 HIS 2 HE1 0.00 0.04 -0.00 -0.04 7.75 7.74 1vwfP1 PRO 3 HA -0.03 0.50 0.35 -0.51 4.44 4.75 1vwfP1 PRO 3 HB2 -0.06 -0.02 0.01 -0.04 2.28 2.17 1vwfP1 PRO 3 HB3 -0.09 0.04 0.12 -0.04 2.02 2.06 1vwfP1 PRO 3 HG2 -0.38 -0.03 0.07 -0.04 2.03 1.65 1vwfP1 PRO 3 HG3 -0.22 0.02 0.09 -0.04 2.03 1.87 1vwfP1 PRO 3 HD2 -1.06 -0.01 0.25 -0.04 3.68 2.82 1vwfP1 PRO 3 HD3 -0.27 0.22 0.23 -0.04 3.65 3.80 1vwfP1 GLN 4 H 0.63 -0.00 -0.38 -0.55 8.47 8.18 1vwfP1 GLN 4 HE21 -0.03 -0.02 -0.02 -0.04 6.97 6.86 1vwfP1 GLN 4 HE22 -0.01 0.01 -0.03 -0.04 7.69 7.62 1vwfP1 GLN 4 HA 0.09 0.06 0.54 -0.75 4.36 4.29 1vwfP1 GLN 4 HB2 0.17 -0.06 0.05 -0.04 2.15 2.27 1vwfP1 GLN 4 HB3 0.06 -0.01 -0.06 -0.04 2.02 1.97 1vwfP1 GLN 4 HG2 0.02 0.02 -0.06 -0.04 2.40 2.34 1vwfP1 GLN 4 HG3 0.04 -0.00 0.06 -0.04 2.39 2.45 1vwfP1 GLY 5 H 0.13 0.40 -0.32 -0.55 8.43 8.10 1vwfP1 GLY 5 HA2 0.03 0.02 0.38 -0.51 4.01 3.93 1vwfP1 GLY 5 HA3 0.05 -0.01 0.25 -0.51 4.01 3.78 1vwfP1 PRO 6 HA 0.01 0.07 0.76 -0.51 4.44 4.77 1vwfP1 PRO 6 HB2 0.01 -0.00 0.03 -0.04 2.28 2.27 1vwfP1 PRO 6 HB3 0.01 0.02 0.06 -0.04 2.02 2.07 1vwfP1 PRO 6 HG2 0.01 0.01 0.12 -0.04 2.03 2.13 1vwfP1 PRO 6 HG3 0.01 0.01 0.07 -0.04 2.03 2.07 1vwfP1 PRO 6 HD2 0.02 0.05 0.22 -0.04 3.68 3.93 1vwfP1 PRO 6 HD3 0.01 0.13 0.12 -0.04 3.65 3.88 1vwfP1 PRO 7 HA 0.01 0.10 0.31 -0.51 4.44 4.34 1vwfP1 PRO 7 HB2 0.00 -0.05 0.13 -0.04 2.28 2.32 1vwfP1 PRO 7 HB3 0.00 0.01 0.11 -0.04 2.02 2.09 1vwfP1 PRO 7 HG2 0.00 0.05 -0.06 -0.04 2.03 1.98 1vwfP1 PRO 7 HG3 0.00 -0.00 0.02 -0.04 2.03 2.01 1vwfP1 PRO 7 HD2 0.01 0.13 0.42 -0.04 3.68 4.19 1vwfP1 PRO 7 HD3 0.01 0.03 -0.24 -0.04 3.65 3.41 1vwfP1 CYS 8 H 0.00 0.05 0.01 -0.55 8.50 8.02 1vwfP1 CYS 8 HA -0.00 0.00 0.15 -0.75 4.58 3.98 1vwfP1 CYS 8 HB2 -0.00 0.29 -0.36 -0.04 2.97 2.85 1vwfP1 CYS 8 HB3 -0.01 0.01 -0.01 -0.04 2.97 2.91