============================================================================= 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 30.253 -36.690 11.767 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ql5G1 GLN 810 HA 0.01 -0.03 0.13 -0.75 4.36 3.71 2ql5G1 GLN 810 HB2 0.01 -0.01 -0.04 -0.04 2.15 2.06 2ql5G1 GLN 810 HB3 -0.01 -0.13 0.03 -0.04 2.02 1.88 2ql5G1 GLN 810 HG2 -0.02 -0.00 0.00 -0.04 2.40 2.34 2ql5G1 GLN 810 HG3 -0.01 0.01 0.03 -0.04 2.39 2.38 2ql5G1 GLN 810 HE21 0.01 0.00 0.01 -0.04 6.97 6.95 2ql5G1 GLN 810 HE22 0.01 0.01 0.04 -0.04 7.69 7.71 2ql5G1 GLY 811 H 0.00 0.15 -0.00 -0.55 8.43 8.03 2ql5G1 GLY 811 HA2 0.06 0.15 0.83 -0.51 4.01 4.53 2ql5G1 GLY 811 HA3 0.03 0.02 0.26 -0.51 4.01 3.81 2ql5G1 HIS 812 H 0.19 0.15 0.06 -0.55 8.41 8.27 2ql5G1 HIS 812 HA 0.00 0.01 0.40 -0.75 4.63 4.29 2ql5G1 HIS 812 HB2 0.00 0.00 0.14 -0.04 3.26 3.37 2ql5G1 HIS 812 HB3 0.00 0.00 -0.08 -0.04 3.20 3.07 2ql5G1 HIS 812 HD2 0.00 0.00 -0.05 -0.04 6.97 6.88 2ql5G1 HIS 812 HE1 0.00 0.01 -0.02 -0.04 7.75 7.70 2ql5G1 GLY 813 H -0.02 0.16 0.21 -0.55 8.43 8.23 2ql5G1 GLY 813 HA2 0.03 0.17 0.97 -0.51 4.01 4.68 2ql5G1 GLY 813 HA3 0.01 0.05 0.32 -0.51 4.01 3.88 2ql5G1 GLU 814 H 0.03 0.21 0.02 -0.55 8.60 8.31 2ql5G1 GLU 814 HA 0.03 0.12 0.29 -0.75 4.29 3.98 2ql5G1 GLU 814 HB2 0.02 0.01 0.08 -0.04 2.09 2.16 2ql5G1 GLU 814 HB3 0.02 0.03 0.06 -0.04 1.99 2.06 2ql5G1 GLU 814 HG2 0.03 0.01 -0.04 -0.04 2.34 2.31 2ql5G1 GLU 814 HG3 0.03 0.01 -0.01 -0.04 2.34 2.34