============================================================================= 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 1 0.900 9.615 3.631 -13.917 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1vwrP1 HIS 3 H 0.11 0.07 0.08 -0.55 8.41 8.12 1vwrP1 HIS 3 HA 0.00 -0.00 0.22 -0.75 4.63 4.10 1vwrP1 HIS 3 HB2 0.00 0.02 0.06 -0.04 3.26 3.30 1vwrP1 HIS 3 HB3 0.00 -0.04 0.05 -0.04 3.20 3.17 1vwrP1 HIS 3 HD2 0.00 0.01 0.03 -0.04 6.97 6.97 1vwrP1 HIS 3 HE1 0.00 0.05 -0.02 -0.04 7.75 7.73 1vwrP1 PRO 4 HA -0.05 0.12 0.38 -0.51 4.44 4.38 1vwrP1 PRO 4 HB2 -0.08 0.05 0.02 -0.04 2.28 2.24 1vwrP1 PRO 4 HB3 -0.10 0.02 0.12 -0.04 2.02 2.02 1vwrP1 PRO 4 HG2 -0.43 0.02 0.05 -0.04 2.03 1.62 1vwrP1 PRO 4 HG3 -0.23 0.04 0.07 -0.04 2.03 1.87 1vwrP1 PRO 4 HD2 -1.06 0.07 0.18 -0.04 3.68 2.83 1vwrP1 PRO 4 HD3 -0.26 0.14 0.13 -0.04 3.65 3.62 1vwrP1 GLN 5 H 0.52 -0.02 -0.51 -0.55 8.47 7.91 1vwrP1 GLN 5 HA 0.08 0.12 0.58 -0.75 4.36 4.39 1vwrP1 GLN 5 HB2 0.22 -0.06 0.03 -0.04 2.15 2.29 1vwrP1 GLN 5 HB3 0.10 -0.01 -0.05 -0.04 2.02 2.02 1vwrP1 GLN 5 HG2 0.03 0.03 0.03 -0.04 2.40 2.45 1vwrP1 GLN 5 HG3 0.05 0.00 0.07 -0.04 2.39 2.47 1vwrP1 GLN 5 HE21 -0.02 -0.02 -0.01 -0.04 6.97 6.87 1vwrP1 GLN 5 HE22 -0.00 0.02 -0.01 -0.04 7.69 7.65 1vwrP1 GLY 6 H 0.13 0.29 -0.22 -0.55 8.43 8.09 1vwrP1 GLY 6 HA2 0.03 0.00 0.40 -0.51 4.01 3.94 1vwrP1 GLY 6 HA3 0.05 0.01 0.32 -0.51 4.01 3.89 1vwrP1 PRO 7 HA 0.01 0.07 0.50 -0.51 4.44 4.51 1vwrP1 PRO 7 HB2 0.01 0.14 0.10 -0.04 2.28 2.49 1vwrP1 PRO 7 HB3 0.01 -0.05 0.13 -0.04 2.02 2.07 1vwrP1 PRO 7 HG2 0.01 0.13 -0.03 -0.04 2.03 2.10 1vwrP1 PRO 7 HG3 0.01 -0.02 0.06 -0.04 2.03 2.03 1vwrP1 PRO 7 HD2 0.02 0.02 0.20 -0.04 3.68 3.88 1vwrP1 PRO 7 HD3 0.01 0.10 0.16 -0.04 3.65 3.88 1vwrP1 PRO 8 HA 0.01 0.10 0.56 -0.51 4.44 4.60 1vwrP1 PRO 8 HB2 0.00 0.03 -0.07 -0.04 2.28 2.20 1vwrP1 PRO 8 HB3 0.00 -0.01 0.11 -0.04 2.02 2.08 1vwrP1 PRO 8 HG2 0.00 0.03 0.06 -0.04 2.03 2.08 1vwrP1 PRO 8 HG3 0.00 0.05 0.07 -0.04 2.03 2.11 1vwrP1 PRO 8 HD2 0.01 0.09 0.19 -0.04 3.68 3.93 1vwrP1 PRO 8 HD3 0.01 0.15 0.19 -0.04 3.65 3.95 1vwrP1 CYS 1 H 0.01 0.06 0.14 -0.55 8.50 8.16 1vwrP1 CYS 1 HA 0.01 0.22 0.57 -0.75 4.58 4.63 1vwrP1 CYS 1 HB2 0.00 -0.08 0.05 -0.04 2.97 2.90 1vwrP1 CYS 1 HB3 0.01 0.01 0.04 -0.04 2.97 2.99 1vwrP1 LYS 9 H 0.00 -0.07 -0.06 -0.55 8.42 7.74 1vwrP1 LYS 9 HA 0.00 0.05 0.11 -0.75 4.32 3.73 1vwrP1 LYS 9 HB2 0.00 -0.02 0.03 -0.04 1.87 1.84 1vwrP1 LYS 9 HB3 0.00 0.06 -0.10 -0.04 1.79 1.71 1vwrP1 LYS 9 HG2 0.00 0.03 0.01 -0.04 1.46 1.47 1vwrP1 LYS 9 HG3 0.00 -0.00 0.02 -0.04 1.46 1.44 1vwrP1 LYS 9 HD2 0.00 -0.01 -0.00 -0.04 1.69 1.64 1vwrP1 LYS 9 HD3 0.00 0.02 -0.02 -0.04 1.68 1.64 1vwrP1 LYS 9 HE2 0.00 0.01 -0.00 -0.04 2.99 2.96 1vwrP1 LYS 9 HE3 0.00 -0.01 0.00 -0.04 2.99 2.95