============================================================================= 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 30.125 13.905 -9.293 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1vwjM1 HIS 3 H 0.10 0.09 0.09 -0.55 8.41 8.15 1vwjM1 HIS 3 HA 0.00 0.00 0.24 -0.75 4.63 4.11 1vwjM1 HIS 3 HB2 0.00 0.00 0.07 -0.04 3.26 3.29 1vwjM1 HIS 3 HB2 0.00 0.00 0.07 -0.04 3.26 3.29 1vwjM1 HIS 3 HB3 0.00 0.00 0.02 -0.04 3.20 3.18 1vwjM1 HIS 3 HB3 0.00 0.00 0.02 -0.04 3.20 3.18 1vwjM1 HIS 3 HD2 0.00 0.00 -0.09 -0.04 6.97 6.84 1vwjM1 HIS 3 HD2 0.00 0.00 -0.09 -0.04 6.97 6.84 1vwjM1 HIS 3 HE1 0.00 0.00 0.01 -0.04 7.75 7.72 1vwjM1 HIS 3 HE1 0.00 0.00 0.01 -0.04 7.75 7.72 1vwjM1 PRO 4 HA -0.02 0.15 0.38 -0.51 4.44 4.44 1vwjM1 PRO 4 HB2 -0.05 0.04 0.06 -0.04 2.28 2.28 1vwjM1 PRO 4 HB3 -0.08 0.03 0.12 -0.04 2.02 2.05 1vwjM1 PRO 4 HG2 -0.39 0.02 0.02 -0.04 2.03 1.64 1vwjM1 PRO 4 HG3 -0.22 0.04 0.06 -0.04 2.03 1.87 1vwjM1 PRO 4 HD2 -1.06 0.06 0.17 -0.04 3.68 2.82 1vwjM1 PRO 4 HD3 -0.25 0.14 0.12 -0.04 3.65 3.62 1vwjM1 GLN 5 H 0.57 -0.05 -0.79 -0.55 8.47 7.66 1vwjM1 GLN 5 HA 0.09 0.21 0.86 -0.75 4.36 4.77 1vwjM1 GLN 5 HB2 0.20 -0.06 -0.02 -0.04 2.15 2.23 1vwjM1 GLN 5 HB3 0.03 -0.02 -0.05 -0.04 2.02 1.94 1vwjM1 GLN 5 HG2 0.02 0.02 0.09 -0.04 2.40 2.48 1vwjM1 GLN 5 HG3 0.04 0.01 0.07 -0.04 2.39 2.47 1vwjM1 GLN 5 HE21 -0.03 -0.02 -0.01 -0.04 6.97 6.87 1vwjM1 GLN 5 HE22 -0.01 0.01 0.00 -0.04 7.69 7.65 1vwjM1 GLY 6 H 0.13 0.40 -0.02 -0.55 8.43 8.39 1vwjM1 GLY 6 HA2 0.03 0.11 0.74 -0.51 4.01 4.38 1vwjM1 GLY 6 HA3 0.04 -0.04 0.33 -0.51 4.01 3.83 1vwjM1 PRO 7 HA 0.01 0.06 0.29 -0.51 4.44 4.28 1vwjM1 PRO 7 HB2 0.01 0.11 0.10 -0.04 2.28 2.46 1vwjM1 PRO 7 HB3 0.01 -0.04 0.11 -0.04 2.02 2.06 1vwjM1 PRO 7 HG2 0.01 0.09 -0.02 -0.04 2.03 2.07 1vwjM1 PRO 7 HG3 0.01 -0.03 0.06 -0.04 2.03 2.03 1vwjM1 PRO 7 HD2 0.02 0.03 0.18 -0.04 3.68 3.86 1vwjM1 PRO 7 HD3 0.01 0.10 0.19 -0.04 3.65 3.91 1vwjM1 PRO 8 HA 0.01 0.04 0.49 -0.51 4.44 4.47 1vwjM1 PRO 8 HB2 0.00 0.10 0.02 -0.04 2.28 2.37 1vwjM1 PRO 8 HB3 0.00 -0.02 0.13 -0.04 2.02 2.10 1vwjM1 PRO 8 HG2 0.00 0.01 0.08 -0.04 2.03 2.08 1vwjM1 PRO 8 HG3 0.00 0.04 0.08 -0.04 2.03 2.11 1vwjM1 PRO 8 HD2 0.01 0.08 0.18 -0.04 3.68 3.91 1vwjM1 PRO 8 HD3 0.01 0.10 0.19 -0.04 3.65 3.91 1vwjM1 CYS 1 H 0.00 0.03 0.14 -0.55 8.50 8.12 1vwjM1 CYS 1 HA 0.01 0.13 0.46 -0.75 4.58 4.42 1vwjM1 CYS 1 HB2 0.00 0.06 0.01 -0.04 2.97 3.00 1vwjM1 CYS 1 HB3 0.00 -0.10 0.12 -0.04 2.97 2.95 1vwjM1 LYS 9 H 0.00 0.05 0.05 -0.55 8.42 7.96 1vwjM1 LYS 9 HA 0.00 0.10 0.12 -0.75 4.32 3.79 1vwjM1 LYS 9 HB2 0.00 0.01 0.09 -0.04 1.87 1.93 1vwjM1 LYS 9 HB3 0.00 -0.01 0.04 -0.04 1.79 1.79 1vwjM1 LYS 9 HG2 0.00 0.01 0.03 -0.04 1.46 1.46 1vwjM1 LYS 9 HG3 0.00 0.02 0.03 -0.04 1.46 1.47 1vwjM1 LYS 9 HD2 0.00 0.00 0.02 -0.04 1.69 1.67 1vwjM1 LYS 9 HD3 0.00 -0.01 0.01 -0.04 1.68 1.64 1vwjM1 LYS 9 HE2 0.00 0.00 0.01 -0.04 2.99 2.96 1vwjM1 LYS 9 HE3 0.00 0.01 0.01 -0.04 2.99 2.96