============================================================================= 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 54.034 19.454 -15.203 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1awsB1 HIS 1 HA 0.00 -0.10 0.19 -0.75 4.63 3.97 1awsB1 HIS 1 HB2 0.00 0.03 -0.07 -0.04 3.26 3.18 1awsB1 HIS 1 HB3 0.00 -0.01 0.08 -0.04 3.20 3.23 1awsB1 HIS 1 HD2 0.00 0.01 0.02 -0.04 6.97 6.96 1awsB1 HIS 1 HE1 0.00 -0.01 0.01 -0.04 7.75 7.70 1awsB1 ALA 2 H 0.08 0.04 0.13 -0.55 8.40 8.10 1awsB1 ALA 2 HA 0.04 0.20 0.82 -0.75 4.34 4.64 1awsB1 ALA 2 HB3 0.02 -0.03 0.08 -0.04 1.41 1.45 1awsB1 GLY 3 H 0.02 0.07 0.07 -0.55 8.43 8.04 1awsB1 GLY 3 HA2 0.02 -0.02 0.33 -0.51 4.01 3.83 1awsB1 GLY 3 HA3 0.02 0.25 0.92 -0.51 4.01 4.69 1awsB1 PRO 4 HA 0.00 0.07 0.62 -0.51 4.44 4.62 1awsB1 PRO 4 HB2 0.00 0.09 0.02 -0.04 2.28 2.35 1awsB1 PRO 4 HB3 0.00 -0.00 0.10 -0.04 2.02 2.09 1awsB1 PRO 4 HG2 0.00 0.04 0.04 -0.04 2.03 2.07 1awsB1 PRO 4 HG3 0.00 0.03 0.05 -0.04 2.03 2.07 1awsB1 PRO 4 HD2 0.01 0.11 0.23 -0.04 3.68 3.98 1awsB1 PRO 4 HD3 0.01 0.09 0.12 -0.04 3.65 3.83 1awsB1 ILE 5 H -0.00 0.13 0.18 -0.55 8.25 8.02 1awsB1 ILE 5 HA -0.00 0.24 0.89 -0.75 4.18 4.55 1awsB1 ILE 5 HB -0.01 -0.06 0.02 -0.04 1.89 1.81 1awsB1 ILE 5 HG12 -0.00 -0.05 0.13 -0.04 1.49 1.53 1awsB1 ILE 5 HG13 -0.00 -0.03 -0.08 -0.04 1.21 1.05 1awsB1 ILE 5 HG23 -0.01 0.03 -0.11 -0.04 0.93 0.81 1awsB1 ILE 5 HD13 -0.00 0.02 -0.01 -0.04 0.88 0.84 1awsB1 ALA 6 H -0.00 0.17 0.04 -0.55 8.40 8.06 1awsB1 ALA 6 HA -0.00 0.23 0.58 -0.75 4.34 4.40 1awsB1 ALA 6 HB3 -0.00 0.02 0.04 -0.04 1.41 1.43