============================================================================= 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 30.143 13.852 -9.405 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1vwlM1 HIS 3 H 0.10 0.11 0.08 -0.55 8.41 8.16 1vwlM1 HIS 3 HA 0.00 -0.00 0.23 -0.75 4.63 4.11 1vwlM1 HIS 3 HB2 0.00 0.02 0.06 -0.04 3.26 3.31 1vwlM1 HIS 3 HB3 0.00 -0.06 0.06 -0.04 3.20 3.16 1vwlM1 HIS 3 HD2 0.00 0.01 0.02 -0.04 6.97 6.95 1vwlM1 HIS 3 HE1 0.00 0.04 -0.06 -0.04 7.75 7.68 1vwlM1 PRO 4 HA -0.01 0.14 0.39 -0.51 4.44 4.45 1vwlM1 PRO 4 HB2 -0.03 0.04 0.05 -0.04 2.28 2.30 1vwlM1 PRO 4 HB3 -0.07 0.02 0.12 -0.04 2.02 2.06 1vwlM1 PRO 4 HG2 -0.35 0.02 0.01 -0.04 2.03 1.66 1vwlM1 PRO 4 HG3 -0.20 0.04 0.06 -0.04 2.03 1.88 1vwlM1 PRO 4 HD2 -0.83 0.06 0.18 -0.04 3.68 3.05 1vwlM1 PRO 4 HD3 -0.21 0.14 0.12 -0.04 3.65 3.65 1vwlM1 GLN 5 H 0.52 -0.03 -0.85 -0.55 8.47 7.56 1vwlM1 GLN 5 HA 0.08 0.20 0.86 -0.75 4.36 4.74 1vwlM1 GLN 5 HB2 0.16 -0.06 -0.03 -0.04 2.15 2.19 1vwlM1 GLN 5 HB3 0.01 -0.01 -0.06 -0.04 2.02 1.91 1vwlM1 GLN 5 HG2 0.01 0.01 0.08 -0.04 2.40 2.46 1vwlM1 GLN 5 HG3 0.04 0.02 0.09 -0.04 2.39 2.49 1vwlM1 GLN 5 HE21 -0.03 -0.02 -0.01 -0.04 6.97 6.87 1vwlM1 GLN 5 HE22 -0.02 0.01 0.00 -0.04 7.69 7.64 1vwlM1 GLY 6 H 0.13 0.42 0.05 -0.55 8.43 8.48 1vwlM1 GLY 6 HA2 0.03 0.09 0.73 -0.51 4.01 4.35 1vwlM1 GLY 6 HA3 0.04 -0.04 0.35 -0.51 4.01 3.85 1vwlM1 PRO 7 HA 0.01 0.04 0.30 -0.51 4.44 4.29 1vwlM1 PRO 7 HB2 0.01 0.14 0.12 -0.04 2.28 2.50 1vwlM1 PRO 7 HB3 0.01 -0.05 0.13 -0.04 2.02 2.06 1vwlM1 PRO 7 HG2 0.01 0.10 0.01 -0.04 2.03 2.11 1vwlM1 PRO 7 HG3 0.01 -0.03 0.07 -0.04 2.03 2.03 1vwlM1 PRO 7 HD2 0.02 0.02 0.19 -0.04 3.68 3.87 1vwlM1 PRO 7 HD3 0.01 0.10 0.19 -0.04 3.65 3.92 1vwlM1 PRO 8 HA 0.01 0.06 0.52 -0.51 4.44 4.52 1vwlM1 PRO 8 HB2 0.00 0.11 0.02 -0.04 2.28 2.38 1vwlM1 PRO 8 HB3 0.00 -0.03 0.13 -0.04 2.02 2.08 1vwlM1 PRO 8 HG2 0.00 0.01 0.08 -0.04 2.03 2.08 1vwlM1 PRO 8 HG3 0.01 0.04 0.08 -0.04 2.03 2.11 1vwlM1 PRO 8 HD2 0.01 0.09 0.19 -0.04 3.68 3.93 1vwlM1 PRO 8 HD3 0.01 0.10 0.20 -0.04 3.65 3.91 1vwlM1 CYS 1 H 0.00 0.03 0.09 -0.55 8.50 8.07 1vwlM1 CYS 1 HA 0.01 0.15 0.43 -0.75 4.58 4.42 1vwlM1 CYS 1 HB2 0.00 0.09 0.05 -0.04 2.97 3.07 1vwlM1 CYS 1 HB3 0.00 -0.13 0.15 -0.04 2.97 2.96 1vwlM1 LYS 9 H 0.00 0.05 0.04 -0.55 8.42 7.96 1vwlM1 LYS 9 HA 0.00 0.14 0.20 -0.75 4.32 3.91 1vwlM1 LYS 9 HB2 0.00 0.02 0.07 -0.04 1.87 1.92 1vwlM1 LYS 9 HB3 0.00 -0.01 0.08 -0.04 1.79 1.82 1vwlM1 LYS 9 HG2 0.00 0.01 0.03 -0.04 1.46 1.46 1vwlM1 LYS 9 HG3 0.00 0.02 0.03 -0.04 1.46 1.48 1vwlM1 LYS 9 HD2 0.00 0.00 0.02 -0.04 1.69 1.67 1vwlM1 LYS 9 HD3 0.00 -0.01 0.02 -0.04 1.68 1.65 1vwlM1 LYS 9 HE2 0.00 0.00 0.01 -0.04 2.99 2.96 1vwlM1 LYS 9 HE3 0.00 0.01 0.01 -0.04 2.99 2.97