============================================================================= 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 15.907 12.946 48.783 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1awrI1 HIS 101 HA 0.00 -0.11 0.23 -0.75 4.63 4.00 1awrI1 HIS 101 HB2 0.00 -0.03 0.06 -0.04 3.26 3.24 1awrI1 HIS 101 HB3 0.00 -0.00 0.03 -0.04 3.20 3.18 1awrI1 HIS 101 HD2 0.00 0.15 -0.06 -0.04 6.97 7.02 1awrI1 HIS 101 HE1 0.00 -0.02 -0.00 -0.04 7.75 7.69 1awrI1 ALA 102 H 0.11 0.05 0.11 -0.55 8.40 8.12 1awrI1 ALA 102 HA 0.07 0.29 1.06 -0.75 4.34 5.01 1awrI1 ALA 102 HB3 0.03 -0.02 0.05 -0.04 1.41 1.43 1awrI1 GLY 103 H 0.03 0.10 0.15 -0.55 8.43 8.17 1awrI1 GLY 103 HA2 0.02 -0.02 0.34 -0.51 4.01 3.84 1awrI1 GLY 103 HA3 0.03 0.23 0.84 -0.51 4.01 4.60 1awrI1 PRO 104 HA 0.00 0.07 0.53 -0.51 4.44 4.53 1awrI1 PRO 104 HB2 0.00 0.09 0.04 -0.04 2.28 2.38 1awrI1 PRO 104 HB3 0.00 -0.01 0.10 -0.04 2.02 2.07 1awrI1 PRO 104 HG2 0.00 0.04 -0.01 -0.04 2.03 2.02 1awrI1 PRO 104 HG3 0.01 0.02 0.05 -0.04 2.03 2.07 1awrI1 PRO 104 HD2 0.01 0.14 0.21 -0.04 3.68 4.00 1awrI1 PRO 104 HD3 0.01 0.08 0.20 -0.04 3.65 3.90 1awrI1 ILE 105 H -0.00 0.14 0.19 -0.55 8.25 8.03 1awrI1 ILE 105 HA -0.01 0.27 1.02 -0.75 4.18 4.71 1awrI1 ILE 105 HB -0.01 -0.12 0.11 -0.04 1.89 1.83 1awrI1 ILE 105 HG12 -0.01 -0.00 0.03 -0.04 1.49 1.47 1awrI1 ILE 105 HG13 -0.01 0.00 -0.09 -0.04 1.21 1.07 1awrI1 ILE 105 HG23 -0.02 0.03 -0.21 -0.04 0.93 0.69 1awrI1 ILE 105 HD13 -0.01 0.01 -0.03 -0.04 0.88 0.80 1awrI1 ALA 106 H -0.01 0.13 0.05 -0.55 8.40 8.03 1awrI1 ALA 106 HA -0.01 0.05 0.17 -0.75 4.34 3.80 1awrI1 ALA 106 HB3 -0.00 0.07 0.13 -0.04 1.41 1.57