============================================================================= 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 51.086 49.024 47.954 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1awtL1 HIS 101 HA 0.00 -0.09 0.15 -0.75 4.63 3.94 1awtL1 HIS 101 HB2 0.00 0.13 -0.02 -0.04 3.26 3.33 1awtL1 HIS 101 HB3 0.00 -0.08 0.10 -0.04 3.20 3.18 1awtL1 HIS 101 HD2 0.00 0.01 0.00 -0.04 6.97 6.94 1awtL1 HIS 101 HE1 0.00 -0.01 0.01 -0.04 7.75 7.70 1awtL1 ALA 102 H 0.10 0.00 0.09 -0.55 8.40 8.05 1awtL1 ALA 102 HA 0.03 0.09 0.55 -0.75 4.34 4.25 1awtL1 ALA 102 HB3 0.03 -0.02 0.10 -0.04 1.41 1.47 1awtL1 GLY 103 H 0.01 0.03 0.08 -0.55 8.43 8.00 1awtL1 GLY 103 HA2 0.01 -0.02 0.33 -0.51 4.01 3.82 1awtL1 GLY 103 HA3 0.01 0.24 0.88 -0.51 4.01 4.62 1awtL1 PRO 104 HA -0.00 0.04 0.45 -0.51 4.44 4.42 1awtL1 PRO 104 HB2 -0.00 0.12 0.03 -0.04 2.28 2.39 1awtL1 PRO 104 HB3 -0.00 -0.01 0.12 -0.04 2.02 2.09 1awtL1 PRO 104 HG2 0.00 0.04 0.02 -0.04 2.03 2.05 1awtL1 PRO 104 HG3 0.00 0.02 0.05 -0.04 2.03 2.07 1awtL1 PRO 104 HD2 0.00 0.11 0.18 -0.04 3.68 3.94 1awtL1 PRO 104 HD3 0.00 0.07 0.17 -0.04 3.65 3.85 1awtL1 ILE 105 H -0.01 0.10 0.20 -0.55 8.25 7.99 1awtL1 ILE 105 HA -0.01 0.21 0.88 -0.75 4.18 4.51 1awtL1 ILE 105 HB -0.01 -0.06 0.04 -0.04 1.89 1.82 1awtL1 ILE 105 HG12 -0.01 0.04 0.03 -0.04 1.49 1.51 1awtL1 ILE 105 HG13 -0.01 -0.05 0.17 -0.04 1.21 1.28 1awtL1 ILE 105 HG23 -0.01 0.03 -0.02 -0.04 0.93 0.89 1awtL1 ILE 105 HD13 -0.00 -0.00 -0.10 -0.04 0.88 0.73 1awtL1 ALA 106 H -0.01 0.16 0.05 -0.55 8.40 8.06 1awtL1 ALA 106 HA -0.00 0.17 0.35 -0.75 4.34 4.11 1awtL1 ALA 106 HB3 -0.00 0.02 0.06 -0.04 1.41 1.45