============================================================================= 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 -48.083 8.830 -11.962 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qljG1 GLN 810 HA 0.00 -0.02 0.14 -0.75 4.36 3.73 2qljG1 GLN 810 HB2 -0.02 -0.03 0.06 -0.04 2.15 2.12 2qljG1 GLN 810 HB3 -0.02 -0.06 0.11 -0.04 2.02 2.01 2qljG1 GLN 810 HG2 -0.03 -0.00 0.01 -0.04 2.40 2.34 2qljG1 GLN 810 HG3 -0.01 0.02 0.03 -0.04 2.39 2.39 2qljG1 GLN 810 HE21 -0.00 -0.00 0.01 -0.04 6.97 6.93 2qljG1 GLN 810 HE22 0.00 0.01 0.03 -0.04 7.69 7.69 2qljG1 GLY 811 H 0.00 0.07 -0.05 -0.55 8.43 7.91 2qljG1 GLY 811 HA2 0.13 -0.05 0.38 -0.51 4.01 3.96 2qljG1 GLY 811 HA3 0.06 0.15 0.54 -0.51 4.01 4.24 2qljG1 HIS 812 H 0.49 0.09 0.12 -0.55 8.41 8.56 2qljG1 HIS 812 HA 0.00 0.05 0.41 -0.75 4.63 4.34 2qljG1 HIS 812 HB2 0.00 -0.01 0.01 -0.04 3.26 3.22 2qljG1 HIS 812 HB3 0.00 0.02 0.01 -0.04 3.20 3.19 2qljG1 HIS 812 HD2 0.00 0.02 0.00 -0.04 6.97 6.95 2qljG1 HIS 812 HE1 0.00 0.03 -0.00 -0.04 7.75 7.73 2qljG1 GLY 813 H 0.07 0.21 0.17 -0.55 8.43 8.33 2qljG1 GLY 813 HA2 0.04 0.17 0.86 -0.51 4.01 4.57 2qljG1 GLY 813 HA3 0.03 0.05 0.31 -0.51 4.01 3.89 2qljG1 GLU 814 H 0.03 0.20 -0.00 -0.55 8.60 8.28 2qljG1 GLU 814 HA 0.03 0.11 0.26 -0.75 4.29 3.93 2qljG1 GLU 814 HB2 0.01 0.01 0.08 -0.04 2.09 2.16 2qljG1 GLU 814 HB3 0.01 0.03 0.06 -0.04 1.99 2.05 2qljG1 GLU 814 HG2 0.01 0.01 -0.02 -0.04 2.34 2.30 2qljG1 GLU 814 HG3 0.01 0.01 -0.01 -0.04 2.34 2.31