============================================================================= 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 21.753 3.447 16.442 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1vwjP1 HIS 3 H 0.12 0.06 0.08 -0.55 8.41 8.12 1vwjP1 HIS 3 HA 0.00 -0.00 0.22 -0.75 4.63 4.10 1vwjP1 HIS 3 HB2 0.00 0.03 0.07 -0.04 3.26 3.31 1vwjP1 HIS 3 HB3 0.00 -0.05 0.05 -0.04 3.20 3.16 1vwjP1 HIS 3 HD2 0.00 0.02 0.03 -0.04 6.97 6.97 1vwjP1 HIS 3 HE1 0.00 0.05 -0.02 -0.04 7.75 7.74 1vwjP1 PRO 4 HA -0.03 0.14 0.45 -0.51 4.44 4.49 1vwjP1 PRO 4 HB2 -0.05 0.05 0.02 -0.04 2.28 2.26 1vwjP1 PRO 4 HB3 -0.08 0.02 0.11 -0.04 2.02 2.02 1vwjP1 PRO 4 HG2 -0.33 0.02 0.02 -0.04 2.03 1.71 1vwjP1 PRO 4 HG3 -0.21 0.04 0.06 -0.04 2.03 1.88 1vwjP1 PRO 4 HD2 -1.12 0.06 0.18 -0.04 3.68 2.76 1vwjP1 PRO 4 HD3 -0.26 0.14 0.12 -0.04 3.65 3.60 1vwjP1 GLN 5 H 0.64 -0.04 -0.52 -0.55 8.47 8.01 1vwjP1 GLN 5 HA 0.09 0.14 0.63 -0.75 4.36 4.47 1vwjP1 GLN 5 HB2 0.22 -0.05 0.03 -0.04 2.15 2.30 1vwjP1 GLN 5 HB3 0.04 -0.02 -0.03 -0.04 2.02 1.97 1vwjP1 GLN 5 HG2 0.02 0.03 -0.02 -0.04 2.40 2.39 1vwjP1 GLN 5 HG3 0.05 0.01 0.07 -0.04 2.39 2.48 1vwjP1 GLN 5 HE21 -0.03 -0.02 -0.01 -0.04 6.97 6.87 1vwjP1 GLN 5 HE22 -0.01 0.01 -0.02 -0.04 7.69 7.63 1vwjP1 GLY 6 H 0.15 0.16 -0.21 -0.55 8.43 7.98 1vwjP1 GLY 6 HA2 0.03 0.05 0.49 -0.51 4.01 4.07 1vwjP1 GLY 6 HA3 0.04 -0.01 0.33 -0.51 4.01 3.87 1vwjP1 PRO 7 HA 0.01 0.08 0.46 -0.51 4.44 4.49 1vwjP1 PRO 7 HB2 0.01 0.10 0.11 -0.04 2.28 2.45 1vwjP1 PRO 7 HB3 0.01 -0.04 0.12 -0.04 2.02 2.07 1vwjP1 PRO 7 HG2 0.01 0.10 -0.02 -0.04 2.03 2.08 1vwjP1 PRO 7 HG3 0.01 -0.01 0.06 -0.04 2.03 2.04 1vwjP1 PRO 7 HD2 0.02 0.04 0.19 -0.04 3.68 3.89 1vwjP1 PRO 7 HD3 0.01 0.10 0.17 -0.04 3.65 3.89 1vwjP1 PRO 8 HA 0.01 0.12 0.41 -0.51 4.44 4.47 1vwjP1 PRO 8 HB2 0.00 -0.03 -0.05 -0.04 2.28 2.17 1vwjP1 PRO 8 HB3 0.00 -0.00 0.12 -0.04 2.02 2.10 1vwjP1 PRO 8 HG2 0.00 0.02 0.07 -0.04 2.03 2.08 1vwjP1 PRO 8 HG3 0.01 0.07 0.08 -0.04 2.03 2.14 1vwjP1 PRO 8 HD2 0.01 0.11 0.16 -0.04 3.68 3.92 1vwjP1 PRO 8 HD3 0.01 0.11 0.23 -0.04 3.65 3.96 1vwjP1 CYS 1 H 0.01 0.10 0.16 -0.55 8.50 8.21 1vwjP1 CYS 1 HA 0.01 0.21 0.56 -0.75 4.58 4.59 1vwjP1 CYS 1 HB2 0.00 -0.05 -0.02 -0.04 2.97 2.87 1vwjP1 CYS 1 HB3 0.01 0.01 0.10 -0.04 2.97 3.05 1vwjP1 LYS 9 H 0.00 -0.09 -0.26 -0.55 8.42 7.53 1vwjP1 LYS 9 HA 0.00 0.06 0.13 -0.75 4.32 3.76 1vwjP1 LYS 9 HB2 0.00 -0.02 0.03 -0.04 1.87 1.84 1vwjP1 LYS 9 HB3 0.00 0.06 -0.06 -0.04 1.79 1.75 1vwjP1 LYS 9 HG2 0.00 0.03 0.01 -0.04 1.46 1.47 1vwjP1 LYS 9 HG3 0.00 -0.00 0.02 -0.04 1.46 1.44 1vwjP1 LYS 9 HD2 0.00 -0.01 0.00 -0.04 1.69 1.64 1vwjP1 LYS 9 HD3 0.00 0.02 -0.01 -0.04 1.68 1.65 1vwjP1 LYS 9 HE2 0.00 0.01 -0.00 -0.04 2.99 2.96 1vwjP1 LYS 9 HE3 0.00 -0.00 0.00 -0.04 2.99 2.95