============================================================================= 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 -26.895 30.816 19.536 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ql9G1 GLN 810 HA 0.01 -0.03 0.13 -0.75 4.36 3.73 2ql9G1 GLN 810 HB2 0.02 -0.00 0.02 -0.04 2.15 2.15 2ql9G1 GLN 810 HB3 0.02 -0.03 -0.01 -0.04 2.02 1.96 2ql9G1 GLN 810 HG2 -0.01 0.02 0.03 -0.04 2.40 2.40 2ql9G1 GLN 810 HG3 0.00 0.00 0.07 -0.04 2.39 2.42 2ql9G1 GLN 810 HE21 0.00 0.00 0.01 -0.04 6.97 6.94 2ql9G1 GLN 810 HE22 -0.00 0.00 0.01 -0.04 7.69 7.66 2ql9G1 GLY 811 H 0.01 0.13 0.04 -0.55 8.43 8.07 2ql9G1 GLY 811 HA2 0.05 0.20 1.00 -0.51 4.01 4.74 2ql9G1 GLY 811 HA3 0.02 -0.01 0.28 -0.51 4.01 3.79 2ql9G1 HIS 812 H 0.15 0.21 0.13 -0.55 8.41 8.35 2ql9G1 HIS 812 HA 0.00 0.09 0.60 -0.75 4.63 4.57 2ql9G1 HIS 812 HB2 0.00 0.02 0.09 -0.04 3.26 3.33 2ql9G1 HIS 812 HB3 0.00 -0.01 -0.12 -0.04 3.20 3.03 2ql9G1 HIS 812 HD2 0.00 -0.01 -0.03 -0.04 6.97 6.88 2ql9G1 HIS 812 HE1 0.00 0.00 -0.03 -0.04 7.75 7.68 2ql9G1 GLY 813 H 0.06 0.25 0.14 -0.55 8.43 8.33 2ql9G1 GLY 813 HA2 0.05 0.10 0.64 -0.51 4.01 4.30 2ql9G1 GLY 813 HA3 0.03 0.07 0.22 -0.51 4.01 3.82 2ql9G1 GLU 814 H 0.03 0.19 0.03 -0.55 8.60 8.30 2ql9G1 GLU 814 HA 0.03 0.13 0.30 -0.75 4.29 3.99 2ql9G1 GLU 814 HB2 0.02 0.01 0.09 -0.04 2.09 2.17 2ql9G1 GLU 814 HB3 0.01 0.04 0.07 -0.04 1.99 2.07 2ql9G1 GLU 814 HG2 0.02 0.02 -0.01 -0.04 2.34 2.34 2ql9G1 GLU 814 HG3 0.02 -0.01 0.03 -0.04 2.34 2.33