============================================================================= 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 15.908 13.748 112.101 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1awrH1 HIS 101 HA 0.00 -0.12 0.23 -0.75 4.63 3.98 1awrH1 HIS 101 HB2 0.00 -0.05 0.06 -0.04 3.26 3.23 1awrH1 HIS 101 HB3 0.00 0.01 -0.01 -0.04 3.20 3.16 1awrH1 HIS 101 HD2 0.00 -0.03 0.03 -0.04 6.97 6.92 1awrH1 HIS 101 HE1 0.00 -0.01 0.01 -0.04 7.75 7.71 1awrH1 ALA 102 H -0.26 0.04 0.11 -0.55 8.40 7.73 1awrH1 ALA 102 HA -0.00 0.16 0.75 -0.75 4.34 4.49 1awrH1 ALA 102 HB3 -0.06 -0.02 0.07 -0.04 1.41 1.35 1awrH1 GLY 103 H 0.01 0.04 0.06 -0.55 8.43 8.00 1awrH1 GLY 103 HA2 0.01 -0.01 0.39 -0.51 4.01 3.90 1awrH1 GLY 103 HA3 0.05 0.23 0.87 -0.51 4.01 4.65 1awrH1 PRO 104 HA 0.01 0.03 0.43 -0.51 4.44 4.40 1awrH1 PRO 104 HB2 0.01 0.12 0.05 -0.04 2.28 2.42 1awrH1 PRO 104 HB3 0.01 -0.02 0.13 -0.04 2.02 2.10 1awrH1 PRO 104 HG2 0.01 0.05 0.02 -0.04 2.03 2.07 1awrH1 PRO 104 HG3 0.01 0.03 0.06 -0.04 2.03 2.08 1awrH1 PRO 104 HD2 0.01 0.10 0.20 -0.04 3.68 3.95 1awrH1 PRO 104 HD3 0.01 0.08 0.19 -0.04 3.65 3.88 1awrH1 ILE 105 H 0.01 0.07 0.16 -0.55 8.25 7.94 1awrH1 ILE 105 HA 0.01 0.31 1.08 -0.75 4.18 4.83 1awrH1 ILE 105 HB 0.01 -0.12 0.13 -0.04 1.89 1.87 1awrH1 ILE 105 HG12 0.01 0.02 0.01 -0.04 1.49 1.49 1awrH1 ILE 105 HG13 0.01 -0.00 0.07 -0.04 1.21 1.25 1awrH1 ILE 105 HG23 0.01 0.04 -0.05 -0.04 0.93 0.89 1awrH1 ILE 105 HD13 0.01 -0.01 -0.07 -0.04 0.88 0.77 1awrH1 ALA 106 H 0.01 0.14 0.05 -0.55 8.40 8.05 1awrH1 ALA 106 HA 0.00 0.04 0.19 -0.75 4.34 3.82 1awrH1 ALA 106 HB3 0.00 0.08 0.08 -0.04 1.41 1.52