============================================================================= 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 53.505 19.965 -13.943 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1awqB1 HIS 1 HA 0.00 -0.13 0.24 -0.75 4.63 3.99 1awqB1 HIS 1 HB2 0.00 -0.04 0.06 -0.04 3.26 3.24 1awqB1 HIS 1 HB3 0.00 0.04 -0.05 -0.04 3.20 3.14 1awqB1 HIS 1 HD2 0.00 -0.02 0.02 -0.04 6.97 6.93 1awqB1 HIS 1 HE1 0.00 -0.01 0.01 -0.04 7.75 7.71 1awqB1 ALA 2 H -0.06 0.04 0.11 -0.55 8.40 7.94 1awqB1 ALA 2 HA 0.03 0.19 0.81 -0.75 4.34 4.62 1awqB1 ALA 2 HB3 -0.01 -0.02 0.07 -0.04 1.41 1.41 1awqB1 GLY 3 H 0.02 0.07 0.09 -0.55 8.43 8.07 1awqB1 GLY 3 HA2 0.02 -0.02 0.35 -0.51 4.01 3.85 1awqB1 GLY 3 HA3 0.04 0.24 0.87 -0.51 4.01 4.65 1awqB1 PRO 4 HA 0.01 0.07 0.54 -0.51 4.44 4.55 1awqB1 PRO 4 HB2 0.01 0.07 0.03 -0.04 2.28 2.34 1awqB1 PRO 4 HB3 0.01 -0.00 0.11 -0.04 2.02 2.09 1awqB1 PRO 4 HG2 0.01 0.04 0.01 -0.04 2.03 2.05 1awqB1 PRO 4 HG3 0.01 0.03 0.05 -0.04 2.03 2.07 1awqB1 PRO 4 HD2 0.02 0.12 0.22 -0.04 3.68 3.99 1awqB1 PRO 4 HD3 0.01 0.09 0.17 -0.04 3.65 3.87 1awqB1 ILE 5 H 0.01 0.18 0.21 -0.55 8.25 8.10 1awqB1 ILE 5 HA 0.01 0.23 0.87 -0.75 4.18 4.54 1awqB1 ILE 5 HB 0.00 -0.03 0.03 -0.04 1.89 1.85 1awqB1 ILE 5 HG12 0.00 -0.06 0.09 -0.04 1.49 1.48 1awqB1 ILE 5 HG13 0.00 -0.05 -0.20 -0.04 1.21 0.92 1awqB1 ILE 5 HG23 0.00 0.04 -0.13 -0.04 0.93 0.80 1awqB1 ILE 5 HD13 0.00 0.02 -0.03 -0.04 0.88 0.83 1awqB1 ALA 6 H 0.00 0.19 0.03 -0.55 8.40 8.07 1awqB1 ALA 6 HA 0.00 0.20 0.43 -0.75 4.34 4.21 1awqB1 ALA 6 HB3 0.00 0.02 0.05 -0.04 1.41 1.44