============================================================================= 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 3 0.900 -30.651 36.285 11.408 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qlfG1 GLN 810 HA 0.01 -0.05 0.16 -0.75 4.36 3.72 2qlfG1 GLN 810 HB2 0.01 -0.01 0.03 -0.04 2.15 2.14 2qlfG1 GLN 810 HB3 0.03 0.01 -0.14 -0.04 2.02 1.88 2qlfG1 GLN 810 HG2 -0.02 0.04 0.01 -0.04 2.40 2.39 2qlfG1 GLN 810 HG3 -0.01 -0.25 0.14 -0.04 2.39 2.23 2qlfG1 GLN 810 HE21 -0.01 -0.00 0.02 -0.04 6.97 6.94 2qlfG1 GLN 810 HE22 -0.01 0.01 0.03 -0.04 7.69 7.68 2qlfG1 GLY 811 H 0.01 0.11 0.09 -0.55 8.43 8.09 2qlfG1 GLY 811 HA2 0.04 0.17 0.83 -0.51 4.01 4.54 2qlfG1 GLY 811 HA3 0.02 -0.02 0.27 -0.51 4.01 3.76 2qlfG1 HIS 812 H 0.12 0.40 0.19 -0.55 8.41 8.57 2qlfG1 HIS 812 HA 0.00 0.10 0.73 -0.75 4.63 4.71 2qlfG1 HIS 812 HB2 0.00 0.04 -0.18 -0.04 3.26 3.09 2qlfG1 HIS 812 HB3 0.00 -0.01 0.04 -0.04 3.20 3.18 2qlfG1 HIS 812 HD2 0.00 -0.02 -0.05 -0.04 6.97 6.86 2qlfG1 HIS 812 HE1 0.00 -0.01 -0.03 -0.04 7.75 7.67 2qlfG1 GLY 813 H 0.11 0.31 0.15 -0.55 8.43 8.45 2qlfG1 GLY 813 HA2 0.06 0.13 0.64 -0.51 4.01 4.33 2qlfG1 GLY 813 HA3 0.04 0.05 0.29 -0.51 4.01 3.89 2qlfG1 GLU 814 H 0.03 0.17 0.04 -0.55 8.60 8.29 2qlfG1 GLU 814 HA 0.04 0.12 0.23 -0.75 4.29 3.92 2qlfG1 GLU 814 HB2 0.01 0.01 0.09 -0.04 2.09 2.16 2qlfG1 GLU 814 HB3 0.01 0.04 0.07 -0.04 1.99 2.07 2qlfG1 GLU 814 HG2 0.01 0.03 0.00 -0.04 2.34 2.34 2qlfG1 GLU 814 HG3 0.01 -0.02 0.06 -0.04 2.34 2.34