============================================================================= 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. PHE 2 1.000 44.953 35.595 86.667 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uoqB1 GLU 723 HA -0.43 -0.09 0.23 -0.75 4.29 3.24 1uoqB1 GLU 723 HB2 -0.12 0.01 0.06 -0.04 2.09 2.00 1uoqB1 GLU 723 HB3 -0.09 0.03 -0.01 -0.04 1.99 1.89 1uoqB1 GLU 723 HG2 -0.16 0.06 -0.01 -0.04 2.34 2.20 1uoqB1 GLU 723 HG3 -0.25 -0.38 -0.03 -0.04 2.34 1.64 1uoqB1 PHE 724 H -0.87 0.04 0.10 -0.55 8.34 7.05 1uoqB1 PHE 724 HA 0.00 0.22 0.74 -0.75 4.62 4.82 1uoqB1 PHE 724 HB2 0.00 -0.01 0.13 -0.04 3.15 3.23 1uoqB1 PHE 724 HB3 0.00 0.06 -0.10 -0.04 3.06 2.98 1uoqB1 PHE 724 HD2 0.00 0.05 -0.12 -0.04 7.28 7.17 1uoqB1 PHE 724 HE2 0.00 0.00 -0.03 -0.04 7.38 7.32 1uoqB1 PHE 724 HZ 0.00 -0.01 -0.01 -0.04 7.32 7.26 1uoqB1 SER 725 H -0.20 -0.00 -0.00 -0.55 8.46 7.71 1uoqB1 SER 725 HA 0.01 0.13 0.62 -0.75 4.49 4.49 1uoqB1 SER 725 HB2 -0.05 0.07 0.09 -0.04 3.95 4.02 1uoqB1 SER 725 HB3 -0.15 -0.06 0.10 -0.04 3.93 3.78 1uoqB1 PRO 726 HA 0.02 0.19 0.42 -0.51 4.44 4.56 1uoqB1 PRO 726 HB2 0.01 0.02 0.07 -0.04 2.28 2.34 1uoqB1 PRO 726 HB3 0.02 0.05 0.04 -0.04 2.02 2.09 1uoqB1 PRO 726 HG2 0.01 0.02 0.07 -0.04 2.03 2.08 1uoqB1 PRO 726 HG3 0.02 0.04 0.06 -0.04 2.03 2.11 1uoqB1 PRO 726 HD2 0.00 0.06 0.16 -0.04 3.68 3.86 1uoqB1 PRO 726 HD3 0.03 0.16 0.17 -0.04 3.65 3.96