============================================================================= 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 -47.496 9.168 -11.442 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qlbG1 GLN 810 HA 0.01 -0.02 0.12 -0.75 4.36 3.72 2qlbG1 GLN 810 HB2 -0.00 0.01 0.00 -0.04 2.15 2.12 2qlbG1 GLN 810 HB3 -0.00 -0.19 0.14 -0.04 2.02 1.93 2qlbG1 GLN 810 HG2 -0.00 0.01 0.03 -0.04 2.40 2.40 2qlbG1 GLN 810 HG3 0.00 0.00 0.02 -0.04 2.39 2.38 2qlbG1 GLN 810 HE21 -0.01 0.00 0.00 -0.04 6.97 6.92 2qlbG1 GLN 810 HE22 -0.01 0.00 0.00 -0.04 7.69 7.65 2qlbG1 GLY 811 H 0.00 0.11 0.01 -0.55 8.43 8.01 2qlbG1 GLY 811 HA2 0.04 0.24 0.99 -0.51 4.01 4.77 2qlbG1 GLY 811 HA3 0.02 -0.01 0.27 -0.51 4.01 3.77 2qlbG1 HIS 812 H 0.15 0.26 0.03 -0.55 8.41 8.31 2qlbG1 HIS 812 HA 0.00 0.08 0.58 -0.75 4.63 4.53 2qlbG1 HIS 812 HB2 0.00 0.04 0.11 -0.04 3.26 3.37 2qlbG1 HIS 812 HB3 0.00 -0.02 0.11 -0.04 3.20 3.25 2qlbG1 HIS 812 HD2 0.00 0.03 -0.03 -0.04 6.97 6.92 2qlbG1 HIS 812 HE1 0.00 -0.01 -0.03 -0.04 7.75 7.66 2qlbG1 GLY 813 H 0.08 0.37 -0.05 -0.55 8.43 8.28 2qlbG1 GLY 813 HA2 0.05 0.09 0.78 -0.51 4.01 4.43 2qlbG1 GLY 813 HA3 0.04 0.04 0.28 -0.51 4.01 3.86 2qlbG1 GLU 814 H 0.04 0.20 -0.04 -0.55 8.60 8.25 2qlbG1 GLU 814 HA 0.04 0.08 0.16 -0.75 4.29 3.82 2qlbG1 GLU 814 HB2 0.01 0.03 0.05 -0.04 2.09 2.14 2qlbG1 GLU 814 HB3 0.01 0.01 0.04 -0.04 1.99 2.01 2qlbG1 GLU 814 HG2 0.01 0.01 0.02 -0.04 2.34 2.34 2qlbG1 GLU 814 HG3 0.01 0.01 0.02 -0.04 2.34 2.34