============================================================================= 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 50.908 49.063 110.220 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1awrK1 HIS 101 HA 0.00 -0.12 0.25 -0.75 4.63 4.00 1awrK1 HIS 101 HB2 0.00 -0.02 0.03 -0.04 3.26 3.23 1awrK1 HIS 101 HB3 0.00 0.04 -0.12 -0.04 3.20 3.08 1awrK1 HIS 101 HD2 0.00 -0.01 0.03 -0.04 6.97 6.95 1awrK1 HIS 101 HE1 0.00 -0.01 0.00 -0.04 7.75 7.70 1awrK1 ALA 102 H -0.02 0.06 0.11 -0.55 8.40 8.01 1awrK1 ALA 102 HA 0.03 0.28 0.93 -0.75 4.34 4.83 1awrK1 ALA 102 HB3 -0.00 -0.01 0.04 -0.04 1.41 1.40 1awrK1 GLY 103 H 0.02 0.16 0.17 -0.55 8.43 8.23 1awrK1 GLY 103 HA2 0.01 -0.01 0.31 -0.51 4.01 3.81 1awrK1 GLY 103 HA3 0.02 0.21 0.80 -0.51 4.01 4.53 1awrK1 PRO 104 HA 0.01 0.08 0.69 -0.51 4.44 4.70 1awrK1 PRO 104 HB2 0.00 0.07 0.01 -0.04 2.28 2.33 1awrK1 PRO 104 HB3 0.00 0.00 0.09 -0.04 2.02 2.07 1awrK1 PRO 104 HG2 0.01 0.04 0.06 -0.04 2.03 2.09 1awrK1 PRO 104 HG3 0.00 0.03 0.07 -0.04 2.03 2.08 1awrK1 PRO 104 HD2 0.01 0.14 0.25 -0.04 3.68 4.04 1awrK1 PRO 104 HD3 0.01 0.09 0.18 -0.04 3.65 3.88 1awrK1 ILE 105 H 0.01 0.17 0.18 -0.55 8.25 8.06 1awrK1 ILE 105 HA 0.01 0.22 0.85 -0.75 4.18 4.50 1awrK1 ILE 105 HB 0.00 -0.09 0.11 -0.04 1.89 1.87 1awrK1 ILE 105 HG12 0.00 -0.02 -0.01 -0.04 1.49 1.43 1awrK1 ILE 105 HG13 0.00 0.03 -0.41 -0.04 1.21 0.79 1awrK1 ILE 105 HG23 0.01 0.04 -0.24 -0.04 0.93 0.69 1awrK1 ILE 105 HD13 0.00 0.01 -0.04 -0.04 0.88 0.81 1awrK1 ALA 106 H 0.00 0.15 0.05 -0.55 8.40 8.05 1awrK1 ALA 106 HA 0.00 0.05 0.20 -0.75 4.34 3.84 1awrK1 ALA 106 HB3 0.00 0.07 -0.03 -0.04 1.41 1.41