============================================================================= 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 -27.312 30.865 19.773 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ql7G1 GLN 810 HA -0.00 -0.02 0.13 -0.75 4.36 3.71 2ql7G1 GLN 810 HB2 -0.01 0.00 0.02 -0.04 2.15 2.12 2ql7G1 GLN 810 HB3 -0.03 -0.10 0.05 -0.04 2.02 1.90 2ql7G1 GLN 810 HG2 -0.03 0.02 0.03 -0.04 2.40 2.37 2ql7G1 GLN 810 HG3 -0.02 0.00 0.06 -0.04 2.39 2.40 2ql7G1 GLN 810 HE21 -0.01 0.00 0.01 -0.04 6.97 6.93 2ql7G1 GLN 810 HE22 -0.01 0.00 0.01 -0.04 7.69 7.65 2ql7G1 GLY 811 H -0.02 0.14 0.03 -0.55 8.43 8.03 2ql7G1 GLY 811 HA2 0.03 0.20 0.93 -0.51 4.01 4.66 2ql7G1 GLY 811 HA3 0.01 -0.01 0.27 -0.51 4.01 3.78 2ql7G1 HIS 812 H 0.12 0.23 0.07 -0.55 8.41 8.29 2ql7G1 HIS 812 HA 0.00 0.11 0.71 -0.75 4.63 4.69 2ql7G1 HIS 812 HB2 0.00 0.02 0.07 -0.04 3.26 3.31 2ql7G1 HIS 812 HB3 0.00 -0.01 0.01 -0.04 3.20 3.16 2ql7G1 HIS 812 HD2 0.00 0.01 -0.04 -0.04 6.97 6.90 2ql7G1 HIS 812 HE1 0.00 -0.00 -0.02 -0.04 7.75 7.68 2ql7G1 GLY 813 H 0.11 0.26 0.17 -0.55 8.43 8.43 2ql7G1 GLY 813 HA2 0.05 0.15 0.80 -0.51 4.01 4.51 2ql7G1 GLY 813 HA3 0.04 0.05 0.21 -0.51 4.01 3.81 2ql7G1 GLU 814 H 0.03 0.19 0.04 -0.55 8.60 8.31 2ql7G1 GLU 814 HA 0.03 0.13 0.28 -0.75 4.29 3.98 2ql7G1 GLU 814 HB2 0.01 0.01 0.09 -0.04 2.09 2.16 2ql7G1 GLU 814 HB3 0.01 0.03 0.07 -0.04 1.99 2.07 2ql7G1 GLU 814 HG2 0.01 0.02 -0.01 -0.04 2.34 2.32 2ql7G1 GLU 814 HG3 0.00 -0.01 0.03 -0.04 2.34 2.32