============================================================================= 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 51.762 49.483 110.737 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1awtK1 HIS 101 HA 0.00 -0.08 0.19 -0.75 4.63 3.99 1awtK1 HIS 101 HB2 0.00 -0.03 0.07 -0.04 3.26 3.27 1awtK1 HIS 101 HB3 0.00 0.01 0.07 -0.04 3.20 3.24 1awtK1 HIS 101 HD2 0.00 -0.01 0.02 -0.04 6.97 6.93 1awtK1 HIS 101 HE1 0.00 -0.00 -0.01 -0.04 7.75 7.69 1awtK1 ALA 102 H -0.03 0.05 0.09 -0.55 8.40 7.97 1awtK1 ALA 102 HA 0.03 0.19 0.73 -0.75 4.34 4.54 1awtK1 ALA 102 HB3 -0.00 -0.01 0.06 -0.04 1.41 1.41 1awtK1 GLY 103 H 0.02 0.16 0.18 -0.55 8.43 8.24 1awtK1 GLY 103 HA2 0.01 -0.02 0.31 -0.51 4.01 3.80 1awtK1 GLY 103 HA3 0.02 0.19 0.74 -0.51 4.01 4.46 1awtK1 PRO 104 HA 0.01 0.10 0.68 -0.51 4.44 4.71 1awtK1 PRO 104 HB2 0.01 0.07 0.02 -0.04 2.28 2.33 1awtK1 PRO 104 HB3 0.01 0.00 0.08 -0.04 2.02 2.07 1awtK1 PRO 104 HG2 0.01 0.03 0.01 -0.04 2.03 2.03 1awtK1 PRO 104 HG3 0.01 0.02 0.04 -0.04 2.03 2.06 1awtK1 PRO 104 HD2 0.01 0.13 0.25 -0.04 3.68 4.03 1awtK1 PRO 104 HD3 0.01 0.10 0.12 -0.04 3.65 3.84 1awtK1 ILE 105 H 0.01 0.16 0.17 -0.55 8.25 8.04 1awtK1 ILE 105 HA 0.01 0.29 1.20 -0.75 4.18 4.93 1awtK1 ILE 105 HB 0.00 -0.05 0.05 -0.04 1.89 1.86 1awtK1 ILE 105 HG12 0.00 -0.04 0.03 -0.04 1.49 1.44 1awtK1 ILE 105 HG13 0.00 0.05 -0.19 -0.04 1.21 1.03 1awtK1 ILE 105 HG23 0.01 0.02 -0.20 -0.04 0.93 0.71 1awtK1 ILE 105 HD13 0.00 0.00 -0.05 -0.04 0.88 0.79 1awtK1 ALA 106 H 0.00 0.12 0.06 -0.55 8.40 8.04 1awtK1 ALA 106 HA 0.00 0.11 0.15 -0.75 4.34 3.84 1awtK1 ALA 106 HB3 0.00 0.02 0.08 -0.04 1.41 1.47