============================================================================= 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 54.425 20.490 -14.290 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1awuB1 HIS 1 HA 0.00 -0.12 0.24 -0.75 4.63 3.99 1awuB1 HIS 1 HB2 0.00 -0.04 0.05 -0.04 3.26 3.23 1awuB1 HIS 1 HB3 0.00 0.02 -0.10 -0.04 3.20 3.08 1awuB1 HIS 1 HD2 0.00 -0.00 -0.04 -0.04 6.97 6.88 1awuB1 HIS 1 HE1 0.00 -0.02 0.02 -0.04 7.75 7.71 1awuB1 VAL 2 H -0.10 0.07 0.12 -0.55 8.24 7.77 1awuB1 VAL 2 HA -0.01 0.12 0.65 -0.75 4.13 4.13 1awuB1 VAL 2 HB -0.07 -0.02 0.10 -0.04 2.12 2.10 1awuB1 VAL 2 HG13 -0.03 -0.01 -0.05 -0.04 0.97 0.84 1awuB1 VAL 2 HG23 0.00 0.01 -0.03 -0.04 0.95 0.89 1awuB1 GLY 3 H -0.03 0.09 0.09 -0.55 8.43 8.04 1awuB1 GLY 3 HA2 -0.04 -0.01 0.34 -0.51 4.01 3.79 1awuB1 GLY 3 HA3 -0.06 0.23 0.86 -0.51 4.01 4.53 1awuB1 PRO 4 HA -0.01 0.07 0.58 -0.51 4.44 4.57 1awuB1 PRO 4 HB2 -0.01 0.08 0.02 -0.04 2.28 2.33 1awuB1 PRO 4 HB3 -0.01 -0.00 0.11 -0.04 2.02 2.08 1awuB1 PRO 4 HG2 -0.01 0.03 0.01 -0.04 2.03 2.02 1awuB1 PRO 4 HG3 -0.01 0.03 0.05 -0.04 2.03 2.05 1awuB1 PRO 4 HD2 -0.02 0.11 0.21 -0.04 3.68 3.93 1awuB1 PRO 4 HD3 -0.02 0.09 0.15 -0.04 3.65 3.83 1awuB1 ILE 5 H -0.00 0.15 0.21 -0.55 8.25 8.06 1awuB1 ILE 5 HA -0.00 0.25 0.98 -0.75 4.18 4.65 1awuB1 ILE 5 HB 0.00 -0.05 0.03 -0.04 1.89 1.83 1awuB1 ILE 5 HG12 0.01 0.05 -0.00 -0.04 1.49 1.51 1awuB1 ILE 5 HG13 0.00 -0.05 0.11 -0.04 1.21 1.24 1awuB1 ILE 5 HG23 0.01 0.03 -0.08 -0.04 0.93 0.85 1awuB1 ILE 5 HD13 0.00 -0.01 -0.05 -0.04 0.88 0.78 1awuB1 ALA 6 H 0.00 0.18 0.04 -0.55 8.40 8.07 1awuB1 ALA 6 HA -0.00 0.12 0.21 -0.75 4.34 3.91 1awuB1 ALA 6 HB3 0.00 0.02 0.07 -0.04 1.41 1.46