============================================================================= 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 15.703 13.309 48.505 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1awtI1 HIS 101 HA 0.00 -0.11 0.23 -0.75 4.63 3.99 1awtI1 HIS 101 HB2 0.00 -0.03 0.05 -0.04 3.26 3.24 1awtI1 HIS 101 HB3 0.00 0.00 0.00 -0.04 3.20 3.16 1awtI1 HIS 101 HD2 0.00 0.15 -0.06 -0.04 6.97 7.02 1awtI1 HIS 101 HE1 0.00 -0.02 -0.00 -0.04 7.75 7.69 1awtI1 ALA 102 H 0.13 0.04 0.10 -0.55 8.40 8.12 1awtI1 ALA 102 HA 0.08 0.32 1.05 -0.75 4.34 5.03 1awtI1 ALA 102 HB3 0.03 -0.02 0.04 -0.04 1.41 1.42 1awtI1 GLY 103 H 0.03 0.09 0.15 -0.55 8.43 8.16 1awtI1 GLY 103 HA2 0.02 -0.03 0.34 -0.51 4.01 3.84 1awtI1 GLY 103 HA3 0.03 0.24 0.88 -0.51 4.01 4.65 1awtI1 PRO 104 HA 0.00 0.11 0.62 -0.51 4.44 4.66 1awtI1 PRO 104 HB2 0.00 0.05 0.03 -0.04 2.28 2.32 1awtI1 PRO 104 HB3 0.00 0.00 0.08 -0.04 2.02 2.06 1awtI1 PRO 104 HG2 0.00 0.03 -0.03 -0.04 2.03 1.99 1awtI1 PRO 104 HG3 0.01 0.02 0.04 -0.04 2.03 2.05 1awtI1 PRO 104 HD2 0.01 0.13 0.24 -0.04 3.68 4.02 1awtI1 PRO 104 HD3 0.01 0.08 0.16 -0.04 3.65 3.86 1awtI1 ILE 105 H -0.00 0.18 0.18 -0.55 8.25 8.05 1awtI1 ILE 105 HA -0.01 0.20 0.94 -0.75 4.18 4.56 1awtI1 ILE 105 HB -0.01 0.02 0.02 -0.04 1.89 1.88 1awtI1 ILE 105 HG12 -0.01 -0.09 0.11 -0.04 1.49 1.46 1awtI1 ILE 105 HG13 -0.01 0.07 -0.18 -0.04 1.21 1.04 1awtI1 ILE 105 HG23 -0.02 0.02 -0.25 -0.04 0.93 0.64 1awtI1 ILE 105 HD13 -0.01 0.01 -0.03 -0.04 0.88 0.80 1awtI1 ALA 106 H -0.01 0.15 0.05 -0.55 8.40 8.04 1awtI1 ALA 106 HA -0.00 0.12 0.24 -0.75 4.34 3.95 1awtI1 ALA 106 HB3 -0.00 0.02 0.07 -0.04 1.41 1.46