============================================================================= 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 9.544 3.629 -14.018 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1vwpP1 CYS 1 H 0.03 0.00 0.05 -0.55 8.50 8.02 1vwpP1 CYS 1 HA 0.02 0.01 0.07 -0.75 4.58 3.92 1vwpP1 CYS 1 HB2 0.00 -0.06 -0.00 -0.04 2.97 2.87 1vwpP1 CYS 1 HB3 -0.01 -0.04 0.04 -0.04 2.97 2.92 1vwpP1 HIS 2 H 0.09 -0.00 0.05 -0.55 8.41 8.01 1vwpP1 HIS 2 HA 0.00 0.05 0.33 -0.75 4.63 4.26 1vwpP1 HIS 2 HB2 0.00 -0.01 0.12 -0.04 3.26 3.34 1vwpP1 HIS 2 HB3 0.00 -0.01 0.09 -0.04 3.20 3.23 1vwpP1 HIS 2 HD2 0.00 0.00 0.04 -0.04 6.97 6.97 1vwpP1 HIS 2 HE1 0.00 0.06 0.01 -0.04 7.75 7.77 1vwpP1 PRO 3 HA -0.07 0.54 0.48 -0.51 4.44 4.88 1vwpP1 PRO 3 HB2 -0.10 -0.02 0.00 -0.04 2.28 2.12 1vwpP1 PRO 3 HB3 -0.12 0.05 0.14 -0.04 2.02 2.05 1vwpP1 PRO 3 HG2 -0.72 -0.06 0.12 -0.04 2.03 1.33 1vwpP1 PRO 3 HG3 -0.26 0.02 0.10 -0.04 2.03 1.85 1vwpP1 PRO 3 HD2 -0.71 -0.01 0.26 -0.04 3.68 3.17 1vwpP1 PRO 3 HD3 -0.25 0.22 0.19 -0.04 3.65 3.77 1vwpP1 GLN 4 H 0.51 -0.01 -0.21 -0.55 8.47 8.21 1vwpP1 GLN 4 HE21 -0.03 -0.03 -0.00 -0.04 6.97 6.87 1vwpP1 GLN 4 HE22 -0.01 0.01 -0.00 -0.04 7.69 7.65 1vwpP1 GLN 4 HA 0.09 0.08 0.67 -0.75 4.36 4.45 1vwpP1 GLN 4 HB2 0.17 -0.06 0.08 -0.04 2.15 2.30 1vwpP1 GLN 4 HB3 0.13 -0.04 -0.01 -0.04 2.02 2.07 1vwpP1 GLN 4 HG2 0.02 0.01 -0.08 -0.04 2.40 2.31 1vwpP1 GLN 4 HG3 0.04 0.02 0.12 -0.04 2.39 2.52 1vwpP1 GLY 5 H 0.11 0.59 -0.35 -0.55 8.43 8.23 1vwpP1 GLY 5 HA2 0.04 0.04 0.56 -0.51 4.01 4.14 1vwpP1 GLY 5 HA3 0.05 -0.06 0.27 -0.51 4.01 3.76 1vwpP1 PRO 6 HA 0.01 0.13 0.76 -0.51 4.44 4.83 1vwpP1 PRO 6 HB2 0.01 -0.02 0.04 -0.04 2.28 2.26 1vwpP1 PRO 6 HB3 0.01 0.03 0.06 -0.04 2.02 2.08 1vwpP1 PRO 6 HG2 0.01 0.00 0.14 -0.04 2.03 2.14 1vwpP1 PRO 6 HG3 0.01 0.00 0.07 -0.04 2.03 2.07 1vwpP1 PRO 6 HD2 0.02 0.04 0.23 -0.04 3.68 3.93 1vwpP1 PRO 6 HD3 0.02 0.15 0.12 -0.04 3.65 3.90 1vwpP1 PRO 7 HA 0.00 0.10 0.28 -0.51 4.44 4.31 1vwpP1 PRO 7 HB2 -0.00 -0.16 0.17 -0.04 2.28 2.25 1vwpP1 PRO 7 HB3 0.00 0.03 0.10 -0.04 2.02 2.11 1vwpP1 PRO 7 HG2 0.00 0.05 -0.02 -0.04 2.03 2.01 1vwpP1 PRO 7 HG3 0.00 0.01 0.05 -0.04 2.03 2.05 1vwpP1 PRO 7 HD2 0.01 0.12 0.43 -0.04 3.68 4.19 1vwpP1 PRO 7 HD3 0.00 0.04 -0.12 -0.04 3.65 3.53 1vwpP1 CYS 8 H -0.00 0.05 0.00 -0.55 8.50 8.00 1vwpP1 CYS 8 HA -0.01 -0.01 0.14 -0.75 4.58 3.94 1vwpP1 CYS 8 HB2 -0.01 0.35 -0.31 -0.04 2.97 2.96 1vwpP1 CYS 8 HB3 -0.02 0.06 -0.03 -0.04 2.97 2.94