============================================================================= 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 50.709 49.379 47.219 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1awrL1 HIS 101 HA 0.00 -0.11 0.20 -0.75 4.63 3.97 1awrL1 HIS 101 HB2 0.00 -0.00 -0.04 -0.04 3.26 3.18 1awrL1 HIS 101 HB3 0.00 0.05 -0.01 -0.04 3.20 3.20 1awrL1 HIS 101 HD2 0.00 0.01 -0.00 -0.04 6.97 6.94 1awrL1 HIS 101 HE1 0.00 -0.01 0.01 -0.04 7.75 7.71 1awrL1 ALA 102 H 0.06 0.02 0.10 -0.55 8.40 8.04 1awrL1 ALA 102 HA 0.04 0.12 0.61 -0.75 4.34 4.35 1awrL1 ALA 102 HB3 0.02 -0.02 0.09 -0.04 1.41 1.46 1awrL1 GLY 103 H 0.02 0.05 0.06 -0.55 8.43 8.01 1awrL1 GLY 103 HA2 0.02 -0.01 0.34 -0.51 4.01 3.84 1awrL1 GLY 103 HA3 0.02 0.22 0.86 -0.51 4.01 4.61 1awrL1 PRO 104 HA 0.01 0.03 0.50 -0.51 4.44 4.47 1awrL1 PRO 104 HB2 0.00 0.11 0.05 -0.04 2.28 2.41 1awrL1 PRO 104 HB3 0.01 -0.01 0.13 -0.04 2.02 2.11 1awrL1 PRO 104 HG2 0.01 0.04 0.06 -0.04 2.03 2.10 1awrL1 PRO 104 HG3 0.01 0.02 0.07 -0.04 2.03 2.09 1awrL1 PRO 104 HD2 0.01 0.10 0.21 -0.04 3.68 3.96 1awrL1 PRO 104 HD3 0.01 0.08 0.18 -0.04 3.65 3.87 1awrL1 ILE 105 H 0.00 0.09 0.16 -0.55 8.25 7.95 1awrL1 ILE 105 HA 0.00 0.28 0.95 -0.75 4.18 4.66 1awrL1 ILE 105 HB -0.00 -0.24 0.18 -0.04 1.89 1.78 1awrL1 ILE 105 HG12 -0.00 0.04 -0.00 -0.04 1.49 1.48 1awrL1 ILE 105 HG13 0.00 0.00 0.05 -0.04 1.21 1.22 1awrL1 ILE 105 HG23 0.00 0.05 -0.08 -0.04 0.93 0.86 1awrL1 ILE 105 HD13 -0.00 -0.01 -0.18 -0.04 0.88 0.65 1awrL1 ALA 106 H 0.00 0.17 0.05 -0.55 8.40 8.07 1awrL1 ALA 106 HA 0.00 0.05 0.20 -0.75 4.34 3.83 1awrL1 ALA 106 HB3 0.00 0.07 0.04 -0.04 1.41 1.48