============================================================================= 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 2 0.900 9.430 3.772 -13.983 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1vwhP1 CYS 1 H 0.04 0.00 0.11 -0.55 8.50 8.11 1vwhP1 CYS 1 HA 0.03 0.12 0.06 -0.75 4.58 4.03 1vwhP1 CYS 1 HB2 0.01 -0.08 0.01 -0.04 2.97 2.87 1vwhP1 CYS 1 HB3 0.00 -0.02 0.09 -0.04 2.97 3.00 1vwhP1 HIS 2 H 0.11 -0.05 0.07 -0.55 8.41 7.98 1vwhP1 HIS 2 HA 0.00 0.11 0.59 -0.75 4.63 4.58 1vwhP1 HIS 2 HB2 0.00 0.02 0.13 -0.04 3.26 3.37 1vwhP1 HIS 2 HB3 0.00 -0.05 0.07 -0.04 3.20 3.18 1vwhP1 HIS 2 HD2 0.00 0.01 0.04 -0.04 6.97 6.98 1vwhP1 HIS 2 HE1 0.00 0.04 -0.02 -0.04 7.75 7.74 1vwhP1 PRO 3 HA -0.04 0.53 0.35 -0.51 4.44 4.77 1vwhP1 PRO 3 HB2 -0.08 -0.02 -0.02 -0.04 2.28 2.12 1vwhP1 PRO 3 HB3 -0.10 0.05 0.12 -0.04 2.02 2.06 1vwhP1 PRO 3 HG2 -0.55 -0.04 0.07 -0.04 2.03 1.48 1vwhP1 PRO 3 HG3 -0.24 0.02 0.09 -0.04 2.03 1.86 1vwhP1 PRO 3 HD2 -0.96 -0.01 0.27 -0.04 3.68 2.94 1vwhP1 PRO 3 HD3 -0.24 0.24 0.24 -0.04 3.65 3.85 1vwhP1 GLN 4 H 0.64 -0.02 -0.48 -0.55 8.47 8.07 1vwhP1 GLN 4 HA 0.09 0.10 0.54 -0.75 4.36 4.34 1vwhP1 GLN 4 HB2 0.20 -0.05 0.03 -0.04 2.15 2.30 1vwhP1 GLN 4 HB3 0.10 -0.03 -0.02 -0.04 2.02 2.03 1vwhP1 GLN 4 HG2 0.03 0.02 -0.01 -0.04 2.40 2.39 1vwhP1 GLN 4 HG3 0.04 0.01 0.09 -0.04 2.39 2.49 1vwhP1 GLN 4 HE21 -0.02 -0.02 -0.01 -0.04 6.97 6.88 1vwhP1 GLN 4 HE22 -0.00 0.01 -0.01 -0.04 7.69 7.65 1vwhP1 GLY 5 H 0.13 0.40 -0.37 -0.55 8.43 8.03 1vwhP1 GLY 5 HA2 0.03 0.08 0.63 -0.51 4.01 4.25 1vwhP1 GLY 5 HA3 0.05 -0.02 0.25 -0.51 4.01 3.77 1vwhP1 PRO 6 HA 0.01 0.08 0.76 -0.51 4.44 4.79 1vwhP1 PRO 6 HB2 0.01 0.00 0.00 -0.04 2.28 2.25 1vwhP1 PRO 6 HB3 0.01 0.01 0.06 -0.04 2.02 2.06 1vwhP1 PRO 6 HG2 0.01 0.02 0.10 -0.04 2.03 2.12 1vwhP1 PRO 6 HG3 0.01 0.01 0.06 -0.04 2.03 2.07 1vwhP1 PRO 6 HD2 0.02 0.06 0.23 -0.04 3.68 3.95 1vwhP1 PRO 6 HD3 0.02 0.13 0.16 -0.04 3.65 3.91 1vwhP1 PRO 7 HA 0.01 0.08 0.33 -0.51 4.44 4.35 1vwhP1 PRO 7 HB2 0.00 -0.05 0.10 -0.04 2.28 2.30 1vwhP1 PRO 7 HB3 0.00 0.02 0.09 -0.04 2.02 2.09 1vwhP1 PRO 7 HG2 0.00 0.05 -0.17 -0.04 2.03 1.87 1vwhP1 PRO 7 HG3 0.00 0.01 0.02 -0.04 2.03 2.02 1vwhP1 PRO 7 HD2 0.01 0.12 0.42 -0.04 3.68 4.19 1vwhP1 PRO 7 HD3 0.01 0.06 -0.06 -0.04 3.65 3.62 1vwhP1 CYS 8 H 0.00 0.05 0.02 -0.55 8.50 8.02 1vwhP1 CYS 8 HA -0.01 -0.01 0.12 -0.75 4.58 3.93 1vwhP1 CYS 8 HB2 -0.00 0.24 0.20 -0.04 2.97 3.37 1vwhP1 CYS 8 HB3 -0.01 -0.04 0.03 -0.04 2.97 2.91