============================================================================= 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 30.133 13.962 -9.242 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1vwiM1 HIS 3 H 0.10 0.11 0.10 -0.55 8.41 8.18 1vwiM1 HIS 3 HA 0.00 0.00 0.23 -0.75 4.63 4.10 1vwiM1 HIS 3 HB2 0.00 0.00 0.06 -0.04 3.26 3.28 1vwiM1 HIS 3 HB2 0.00 0.00 0.06 -0.04 3.26 3.28 1vwiM1 HIS 3 HB3 0.00 0.00 0.02 -0.04 3.20 3.18 1vwiM1 HIS 3 HB3 0.00 0.00 0.02 -0.04 3.20 3.18 1vwiM1 HIS 3 HD2 0.00 0.00 0.01 -0.04 6.97 6.94 1vwiM1 HIS 3 HD2 0.00 0.00 0.01 -0.04 6.97 6.94 1vwiM1 HIS 3 HE1 0.00 0.02 -0.05 -0.04 7.75 7.67 1vwiM1 HIS 3 HE1 0.00 0.02 -0.05 -0.04 7.75 7.67 1vwiM1 PRO 4 HA -0.01 0.13 0.39 -0.51 4.44 4.45 1vwiM1 PRO 4 HB2 -0.04 0.04 0.12 -0.04 2.28 2.36 1vwiM1 PRO 4 HB3 -0.07 0.02 0.13 -0.04 2.02 2.07 1vwiM1 PRO 4 HG2 -0.40 0.03 0.00 -0.04 2.03 1.61 1vwiM1 PRO 4 HG3 -0.22 0.04 0.06 -0.04 2.03 1.87 1vwiM1 PRO 4 HD2 -0.94 0.07 0.17 -0.04 3.68 2.94 1vwiM1 PRO 4 HD3 -0.23 0.14 0.12 -0.04 3.65 3.63 1vwiM1 GLN 5 H 0.43 0.06 -0.96 -0.55 8.47 7.44 1vwiM1 GLN 5 HA 0.08 0.22 0.90 -0.75 4.36 4.81 1vwiM1 GLN 5 HB2 0.19 -0.06 -0.11 -0.04 2.15 2.12 1vwiM1 GLN 5 HB3 -0.02 -0.01 -0.06 -0.04 2.02 1.88 1vwiM1 GLN 5 HG2 0.02 0.02 0.16 -0.04 2.40 2.55 1vwiM1 GLN 5 HG3 0.04 0.01 0.06 -0.04 2.39 2.47 1vwiM1 GLN 5 HE21 -0.03 -0.03 -0.00 -0.04 6.97 6.87 1vwiM1 GLN 5 HE22 -0.01 0.01 0.02 -0.04 7.69 7.67 1vwiM1 GLY 6 H 0.11 0.43 0.17 -0.55 8.43 8.60 1vwiM1 GLY 6 HA2 0.02 0.11 0.77 -0.51 4.01 4.40 1vwiM1 GLY 6 HA3 0.04 -0.03 0.37 -0.51 4.01 3.88 1vwiM1 PRO 7 HA 0.01 0.06 0.45 -0.51 4.44 4.46 1vwiM1 PRO 7 HB2 0.01 0.09 0.12 -0.04 2.28 2.45 1vwiM1 PRO 7 HB3 0.01 -0.04 0.12 -0.04 2.02 2.07 1vwiM1 PRO 7 HG2 0.01 0.12 0.02 -0.04 2.03 2.13 1vwiM1 PRO 7 HG3 0.01 -0.03 0.07 -0.04 2.03 2.04 1vwiM1 PRO 7 HD2 0.01 0.03 0.22 -0.04 3.68 3.90 1vwiM1 PRO 7 HD3 0.01 0.10 0.17 -0.04 3.65 3.90 1vwiM1 PRO 8 HA 0.01 0.06 0.47 -0.51 4.44 4.47 1vwiM1 PRO 8 HB2 0.00 0.14 0.03 -0.04 2.28 2.41 1vwiM1 PRO 8 HB3 0.00 -0.03 0.15 -0.04 2.02 2.10 1vwiM1 PRO 8 HG2 0.00 0.01 0.07 -0.04 2.03 2.08 1vwiM1 PRO 8 HG3 0.01 0.03 0.07 -0.04 2.03 2.10 1vwiM1 PRO 8 HD2 0.01 0.09 0.16 -0.04 3.68 3.90 1vwiM1 PRO 8 HD3 0.01 0.10 0.19 -0.04 3.65 3.91 1vwiM1 CYS 1 H 0.00 0.04 0.12 -0.55 8.50 8.11 1vwiM1 CYS 1 HA 0.01 0.17 0.58 -0.75 4.58 4.59 1vwiM1 CYS 1 HB2 0.00 0.08 0.02 -0.04 2.97 3.03 1vwiM1 CYS 1 HB3 0.00 -0.10 0.13 -0.04 2.97 2.96 1vwiM1 LYS 9 H 0.00 0.06 0.04 -0.55 8.42 7.97 1vwiM1 LYS 9 HA 0.00 0.12 0.14 -0.75 4.32 3.83 1vwiM1 LYS 9 HB2 0.00 0.02 0.08 -0.04 1.87 1.93 1vwiM1 LYS 9 HB3 0.00 -0.01 0.07 -0.04 1.79 1.81 1vwiM1 LYS 9 HG2 0.00 0.01 0.03 -0.04 1.46 1.46 1vwiM1 LYS 9 HG3 0.00 0.02 0.03 -0.04 1.46 1.47 1vwiM1 LYS 9 HD2 0.00 0.00 0.02 -0.04 1.69 1.67 1vwiM1 LYS 9 HD3 0.00 -0.01 0.02 -0.04 1.68 1.65 1vwiM1 LYS 9 HE2 0.00 0.00 0.01 -0.04 2.99 2.96 1vwiM1 LYS 9 HE3 0.00 0.01 0.01 -0.04 2.99 2.97