============================================================================= 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 52.178 49.614 -13.949 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1awrJ1 HIS 101 HA 0.00 -0.13 0.24 -0.75 4.63 3.99 1awrJ1 HIS 101 HB2 0.00 -0.04 0.06 -0.04 3.26 3.24 1awrJ1 HIS 101 HB3 0.00 0.02 -0.01 -0.04 3.20 3.16 1awrJ1 HIS 101 HD2 0.00 0.25 -0.01 -0.04 6.97 7.17 1awrJ1 HIS 101 HE1 0.00 -0.02 0.01 -0.04 7.75 7.69 1awrJ1 ALA 102 H 0.00 0.05 0.11 -0.55 8.40 8.02 1awrJ1 ALA 102 HA 0.06 0.23 0.91 -0.75 4.34 4.78 1awrJ1 ALA 102 HB3 0.01 -0.03 0.06 -0.04 1.41 1.41 1awrJ1 GLY 103 H 0.03 0.06 0.10 -0.55 8.43 8.08 1awrJ1 GLY 103 HA2 0.03 -0.02 0.39 -0.51 4.01 3.89 1awrJ1 GLY 103 HA3 0.05 0.24 0.89 -0.51 4.01 4.68 1awrJ1 PRO 104 HA 0.01 0.04 0.42 -0.51 4.44 4.41 1awrJ1 PRO 104 HB2 0.01 0.10 0.06 -0.04 2.28 2.41 1awrJ1 PRO 104 HB3 0.01 -0.02 0.12 -0.04 2.02 2.09 1awrJ1 PRO 104 HG2 0.01 0.05 0.01 -0.04 2.03 2.06 1awrJ1 PRO 104 HG3 0.01 0.02 0.06 -0.04 2.03 2.08 1awrJ1 PRO 104 HD2 0.02 0.13 0.20 -0.04 3.68 3.98 1awrJ1 PRO 104 HD3 0.01 0.08 0.19 -0.04 3.65 3.89 1awrJ1 ILE 105 H 0.00 0.09 0.18 -0.55 8.25 7.97 1awrJ1 ILE 105 HA -0.00 0.31 0.98 -0.75 4.18 4.71 1awrJ1 ILE 105 HB -0.01 -0.09 0.14 -0.04 1.89 1.90 1awrJ1 ILE 105 HG12 0.00 -0.01 0.04 -0.04 1.49 1.48 1awrJ1 ILE 105 HG13 -0.00 -0.02 -0.03 -0.04 1.21 1.11 1awrJ1 ILE 105 HG23 -0.01 0.04 -0.10 -0.04 0.93 0.82 1awrJ1 ILE 105 HD13 -0.00 0.01 -0.01 -0.04 0.88 0.83 1awrJ1 ALA 106 H -0.00 0.20 0.05 -0.55 8.40 8.10 1awrJ1 ALA 106 HA -0.00 0.05 0.17 -0.75 4.34 3.81 1awrJ1 ALA 106 HB3 -0.00 0.08 0.09 -0.04 1.41 1.53