============================================================================= 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 9.690 3.629 -13.778 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1vwqP1 HIS 3 H 0.12 0.06 0.08 -0.55 8.41 8.12 1vwqP1 HIS 3 HA 0.00 -0.00 0.23 -0.75 4.63 4.10 1vwqP1 HIS 3 HB2 0.00 0.02 0.06 -0.04 3.26 3.30 1vwqP1 HIS 3 HB3 0.00 -0.03 0.04 -0.04 3.20 3.16 1vwqP1 HIS 3 HD2 0.00 0.01 0.03 -0.04 6.97 6.97 1vwqP1 HIS 3 HE1 0.00 0.05 -0.02 -0.04 7.75 7.73 1vwqP1 PRO 4 HA -0.05 0.11 0.38 -0.51 4.44 4.37 1vwqP1 PRO 4 HB2 -0.08 0.06 0.01 -0.04 2.28 2.23 1vwqP1 PRO 4 HB3 -0.10 0.02 0.12 -0.04 2.02 2.01 1vwqP1 PRO 4 HG2 -0.47 0.02 0.04 -0.04 2.03 1.59 1vwqP1 PRO 4 HG3 -0.24 0.05 0.06 -0.04 2.03 1.86 1vwqP1 PRO 4 HD2 -1.10 0.07 0.18 -0.04 3.68 2.79 1vwqP1 PRO 4 HD3 -0.26 0.14 0.13 -0.04 3.65 3.62 1vwqP1 GLN 5 H 0.50 -0.03 -0.56 -0.55 8.47 7.84 1vwqP1 GLN 5 HA 0.08 0.13 0.59 -0.75 4.36 4.41 1vwqP1 GLN 5 HB2 0.24 -0.06 0.03 -0.04 2.15 2.32 1vwqP1 GLN 5 HB3 0.12 -0.01 -0.06 -0.04 2.02 2.03 1vwqP1 GLN 5 HG2 0.04 0.04 0.08 -0.04 2.40 2.51 1vwqP1 GLN 5 HG3 0.05 -0.00 0.07 -0.04 2.39 2.46 1vwqP1 GLN 5 HE21 -0.02 -0.02 -0.01 -0.04 6.97 6.88 1vwqP1 GLN 5 HE22 0.00 0.02 -0.00 -0.04 7.69 7.66 1vwqP1 GLY 6 H 0.12 0.37 -0.24 -0.55 8.43 8.14 1vwqP1 GLY 6 HA2 0.03 0.02 0.46 -0.51 4.01 4.01 1vwqP1 GLY 6 HA3 0.05 0.01 0.34 -0.51 4.01 3.89 1vwqP1 PRO 7 HA 0.01 0.08 0.56 -0.51 4.44 4.58 1vwqP1 PRO 7 HB2 0.01 0.15 0.09 -0.04 2.28 2.48 1vwqP1 PRO 7 HB3 0.01 -0.05 0.13 -0.04 2.02 2.06 1vwqP1 PRO 7 HG2 0.01 0.13 -0.04 -0.04 2.03 2.09 1vwqP1 PRO 7 HG3 0.01 -0.02 0.06 -0.04 2.03 2.03 1vwqP1 PRO 7 HD2 0.02 0.03 0.20 -0.04 3.68 3.88 1vwqP1 PRO 7 HD3 0.01 0.10 0.15 -0.04 3.65 3.87 1vwqP1 PRO 8 HA 0.01 0.10 0.51 -0.51 4.44 4.54 1vwqP1 PRO 8 HB2 0.00 0.01 -0.07 -0.04 2.28 2.18 1vwqP1 PRO 8 HB3 0.00 -0.01 0.11 -0.04 2.02 2.09 1vwqP1 PRO 8 HG2 0.00 0.03 0.06 -0.04 2.03 2.08 1vwqP1 PRO 8 HG3 0.00 0.05 0.07 -0.04 2.03 2.11 1vwqP1 PRO 8 HD2 0.01 0.10 0.18 -0.04 3.68 3.93 1vwqP1 PRO 8 HD3 0.01 0.14 0.20 -0.04 3.65 3.96 1vwqP1 CYS 1 H 0.01 0.07 0.15 -0.55 8.50 8.17 1vwqP1 CYS 1 HA 0.01 0.22 0.57 -0.75 4.58 4.62 1vwqP1 CYS 1 HB2 0.00 -0.09 0.08 -0.04 2.97 2.93 1vwqP1 CYS 1 HB3 0.01 0.01 0.05 -0.04 2.97 3.00 1vwqP1 LYS 9 H 0.00 -0.07 -0.10 -0.55 8.42 7.70 1vwqP1 LYS 9 HA 0.00 0.05 0.11 -0.75 4.32 3.72 1vwqP1 LYS 9 HB2 0.00 -0.02 0.03 -0.04 1.87 1.83 1vwqP1 LYS 9 HB3 0.00 0.06 -0.10 -0.04 1.79 1.71 1vwqP1 LYS 9 HG2 0.00 0.03 0.01 -0.04 1.46 1.47 1vwqP1 LYS 9 HG3 0.00 -0.01 0.02 -0.04 1.46 1.43 1vwqP1 LYS 9 HD2 0.00 -0.01 -0.00 -0.04 1.69 1.64 1vwqP1 LYS 9 HD3 0.00 0.02 -0.02 -0.04 1.68 1.64 1vwqP1 LYS 9 HE2 0.00 0.01 -0.00 -0.04 2.99 2.96 1vwqP1 LYS 9 HE3 0.00 -0.01 0.00 -0.04 2.99 2.94