============================================================================= 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 15.054 14.318 112.309 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1awtH1 HIS 101 HA 0.00 -0.13 0.23 -0.75 4.63 3.98 1awtH1 HIS 101 HB2 0.00 -0.05 0.04 -0.04 3.26 3.22 1awtH1 HIS 101 HB3 0.00 0.02 -0.02 -0.04 3.20 3.16 1awtH1 HIS 101 HD2 0.00 -0.03 0.03 -0.04 6.97 6.92 1awtH1 HIS 101 HE1 0.00 -0.01 -0.00 -0.04 7.75 7.69 1awtH1 ALA 102 H -0.44 0.01 0.09 -0.55 8.40 7.51 1awtH1 ALA 102 HA -0.06 0.09 0.35 -0.75 4.34 3.96 1awtH1 ALA 102 HB3 -0.13 -0.02 0.07 -0.04 1.41 1.29 1awtH1 GLY 103 H -0.02 0.02 0.07 -0.55 8.43 7.95 1awtH1 GLY 103 HA2 -0.00 -0.02 0.41 -0.51 4.01 3.88 1awtH1 GLY 103 HA3 0.02 0.24 0.95 -0.51 4.01 4.70 1awtH1 PRO 104 HA 0.01 0.07 0.54 -0.51 4.44 4.55 1awtH1 PRO 104 HB2 0.00 0.09 0.03 -0.04 2.28 2.37 1awtH1 PRO 104 HB3 0.00 -0.00 0.12 -0.04 2.02 2.09 1awtH1 PRO 104 HG2 0.00 0.04 0.01 -0.04 2.03 2.04 1awtH1 PRO 104 HG3 0.00 0.02 0.06 -0.04 2.03 2.07 1awtH1 PRO 104 HD2 0.00 0.09 0.21 -0.04 3.68 3.95 1awtH1 PRO 104 HD3 -0.00 0.07 0.18 -0.04 3.65 3.85 1awtH1 ILE 105 H 0.01 0.12 0.21 -0.55 8.25 8.04 1awtH1 ILE 105 HA 0.01 0.18 0.80 -0.75 4.18 4.42 1awtH1 ILE 105 HB 0.01 -0.03 0.02 -0.04 1.89 1.84 1awtH1 ILE 105 HG12 0.01 0.03 0.03 -0.04 1.49 1.51 1awtH1 ILE 105 HG13 0.01 0.05 0.10 -0.04 1.21 1.33 1awtH1 ILE 105 HG23 0.01 0.04 -0.04 -0.04 0.93 0.90 1awtH1 ILE 105 HD13 0.01 -0.02 0.09 -0.04 0.88 0.92 1awtH1 ALA 106 H 0.01 0.18 0.03 -0.55 8.40 8.08 1awtH1 ALA 106 HA 0.00 0.25 0.68 -0.75 4.34 4.52 1awtH1 ALA 106 HB3 0.00 0.02 0.04 -0.04 1.41 1.43