============================================================================= 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 11.469 17.790 -14.761 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1awtG1 HIS 101 HA 0.00 -0.02 0.13 -0.75 4.63 3.99 1awtG1 HIS 101 HB2 0.00 -0.01 0.06 -0.04 3.26 3.28 1awtG1 HIS 101 HB3 0.00 -0.02 0.05 -0.04 3.20 3.18 1awtG1 HIS 101 HD2 0.00 -0.00 -0.02 -0.04 6.97 6.90 1awtG1 HIS 101 HE1 0.00 -0.01 -0.02 -0.04 7.75 7.67 1awtG1 ALA 102 H 0.21 0.17 0.08 -0.55 8.40 8.32 1awtG1 ALA 102 HA -0.09 0.01 0.50 -0.75 4.34 4.01 1awtG1 ALA 102 HB3 0.04 -0.01 0.09 -0.04 1.41 1.48 1awtG1 GLY 103 H -0.04 0.11 0.15 -0.55 8.43 8.09 1awtG1 GLY 103 HA2 -0.01 -0.00 0.30 -0.51 4.01 3.79 1awtG1 GLY 103 HA3 -0.00 0.19 0.72 -0.51 4.01 4.40 1awtG1 PRO 104 HA -0.01 0.08 0.76 -0.51 4.44 4.76 1awtG1 PRO 104 HB2 -0.01 0.11 0.01 -0.04 2.28 2.35 1awtG1 PRO 104 HB3 -0.01 -0.00 0.08 -0.04 2.02 2.04 1awtG1 PRO 104 HG2 -0.00 0.04 0.08 -0.04 2.03 2.10 1awtG1 PRO 104 HG3 -0.01 0.02 0.05 -0.04 2.03 2.06 1awtG1 PRO 104 HD2 -0.00 0.13 0.22 -0.04 3.68 3.99 1awtG1 PRO 104 HD3 -0.01 0.09 0.09 -0.04 3.65 3.78 1awtG1 ILE 105 H -0.01 0.10 0.17 -0.55 8.25 7.96 1awtG1 ILE 105 HA -0.00 0.22 0.82 -0.75 4.18 4.47 1awtG1 ILE 105 HB -0.00 -0.08 0.06 -0.04 1.89 1.82 1awtG1 ILE 105 HG12 -0.01 0.00 0.11 -0.04 1.49 1.55 1awtG1 ILE 105 HG13 -0.01 -0.02 -0.10 -0.04 1.21 1.05 1awtG1 ILE 105 HG23 -0.01 0.03 -0.06 -0.04 0.93 0.85 1awtG1 ILE 105 HD13 -0.01 0.01 -0.01 -0.04 0.88 0.83 1awtG1 ALA 106 H -0.00 0.14 0.06 -0.55 8.40 8.05 1awtG1 ALA 106 HA -0.00 0.17 0.32 -0.75 4.34 4.07 1awtG1 ALA 106 HB3 -0.00 0.02 0.07 -0.04 1.41 1.46