============================================================================= 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 21.856 3.512 16.414 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1vwkP1 HIS 3 H 0.11 0.05 0.07 -0.55 8.41 8.10 1vwkP1 HIS 3 HA 0.00 -0.00 0.22 -0.75 4.63 4.10 1vwkP1 HIS 3 HB2 0.00 0.02 0.06 -0.04 3.26 3.31 1vwkP1 HIS 3 HB3 0.00 -0.05 0.04 -0.04 3.20 3.15 1vwkP1 HIS 3 HD2 0.00 0.02 0.03 -0.04 6.97 6.97 1vwkP1 HIS 3 HE1 0.00 0.05 -0.01 -0.04 7.75 7.74 1vwkP1 PRO 4 HA -0.03 0.13 0.41 -0.51 4.44 4.44 1vwkP1 PRO 4 HB2 -0.05 0.05 0.01 -0.04 2.28 2.25 1vwkP1 PRO 4 HB3 -0.09 0.02 0.11 -0.04 2.02 2.02 1vwkP1 PRO 4 HG2 -0.34 0.01 0.04 -0.04 2.03 1.70 1vwkP1 PRO 4 HG3 -0.22 0.04 0.06 -0.04 2.03 1.87 1vwkP1 PRO 4 HD2 -1.14 0.06 0.19 -0.04 3.68 2.74 1vwkP1 PRO 4 HD3 -0.27 0.14 0.13 -0.04 3.65 3.60 1vwkP1 GLN 5 H 0.64 -0.03 -0.45 -0.55 8.47 8.08 1vwkP1 GLN 5 HA 0.09 0.12 0.57 -0.75 4.36 4.39 1vwkP1 GLN 5 HB2 0.21 -0.06 0.04 -0.04 2.15 2.30 1vwkP1 GLN 5 HB3 0.06 -0.01 -0.03 -0.04 2.02 1.99 1vwkP1 GLN 5 HG2 0.02 0.03 0.01 -0.04 2.40 2.43 1vwkP1 GLN 5 HG3 0.04 0.00 0.07 -0.04 2.39 2.47 1vwkP1 GLN 5 HE21 -0.03 -0.02 -0.01 -0.04 6.97 6.87 1vwkP1 GLN 5 HE22 -0.01 0.01 -0.02 -0.04 7.69 7.64 1vwkP1 GLY 6 H 0.14 0.21 -0.24 -0.55 8.43 7.99 1vwkP1 GLY 6 HA2 0.03 0.04 0.47 -0.51 4.01 4.03 1vwkP1 GLY 6 HA3 0.05 -0.01 0.33 -0.51 4.01 3.87 1vwkP1 PRO 7 HA 0.01 0.11 0.52 -0.51 4.44 4.57 1vwkP1 PRO 7 HB2 0.01 0.11 0.13 -0.04 2.28 2.48 1vwkP1 PRO 7 HB3 0.01 -0.04 0.12 -0.04 2.02 2.07 1vwkP1 PRO 7 HG2 0.01 0.09 -0.05 -0.04 2.03 2.04 1vwkP1 PRO 7 HG3 0.01 -0.01 0.05 -0.04 2.03 2.04 1vwkP1 PRO 7 HD2 0.02 0.05 0.18 -0.04 3.68 3.88 1vwkP1 PRO 7 HD3 0.01 0.10 0.16 -0.04 3.65 3.88 1vwkP1 PRO 8 HA 0.01 0.12 0.51 -0.51 4.44 4.57 1vwkP1 PRO 8 HB2 0.00 -0.06 -0.02 -0.04 2.28 2.16 1vwkP1 PRO 8 HB3 0.00 0.02 0.11 -0.04 2.02 2.12 1vwkP1 PRO 8 HG2 0.00 0.02 0.08 -0.04 2.03 2.09 1vwkP1 PRO 8 HG3 0.00 0.07 0.08 -0.04 2.03 2.14 1vwkP1 PRO 8 HD2 0.01 0.11 0.20 -0.04 3.68 3.95 1vwkP1 PRO 8 HD3 0.01 0.12 0.24 -0.04 3.65 3.97 1vwkP1 CYS 1 H 0.00 0.13 0.13 -0.55 8.50 8.22 1vwkP1 CYS 1 HA 0.01 0.20 0.51 -0.75 4.58 4.54 1vwkP1 CYS 1 HB2 0.00 -0.05 -0.01 -0.04 2.97 2.87 1vwkP1 CYS 1 HB3 0.01 0.00 0.15 -0.04 2.97 3.09 1vwkP1 LYS 9 H 0.00 -0.08 -0.53 -0.55 8.42 7.26 1vwkP1 LYS 9 HA 0.00 0.08 0.18 -0.75 4.32 3.82 1vwkP1 LYS 9 HB2 0.00 -0.02 0.02 -0.04 1.87 1.83 1vwkP1 LYS 9 HB3 0.00 0.05 -0.04 -0.04 1.79 1.76 1vwkP1 LYS 9 HG2 0.00 0.03 0.01 -0.04 1.46 1.46 1vwkP1 LYS 9 HG3 0.00 -0.00 0.02 -0.04 1.46 1.44 1vwkP1 LYS 9 HD2 0.00 -0.01 0.00 -0.04 1.69 1.64 1vwkP1 LYS 9 HD3 0.00 0.01 -0.01 -0.04 1.68 1.65 1vwkP1 LYS 9 HE2 0.00 0.01 -0.00 -0.04 2.99 2.96 1vwkP1 LYS 9 HE3 0.00 -0.00 0.00 -0.04 2.99 2.95