============================================================================= 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 45.047 35.486 86.509 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uooB1 GLY 723 HA2 -0.36 -0.13 0.24 -0.51 4.01 3.24 1uooB1 GLY 723 HA3 -0.11 -0.01 0.19 -0.51 4.01 3.57 1uooB1 PHE 724 H -0.91 0.05 0.09 -0.55 8.34 7.02 1uooB1 PHE 724 HA 0.00 0.25 0.85 -0.75 4.62 4.96 1uooB1 PHE 724 HB2 0.00 -0.02 0.15 -0.04 3.15 3.24 1uooB1 PHE 724 HB3 0.00 0.05 -0.02 -0.04 3.06 3.05 1uooB1 PHE 724 HD2 0.00 0.04 -0.13 -0.04 7.28 7.15 1uooB1 PHE 724 HE2 0.00 0.00 -0.02 -0.04 7.38 7.32 1uooB1 PHE 724 HZ 0.00 -0.01 -0.01 -0.04 7.32 7.26 1uooB1 ARG 725 H -0.16 -0.00 -0.03 -0.55 8.46 7.72 1uooB1 ARG 725 HA 0.03 0.13 0.57 -0.75 4.34 4.31 1uooB1 ARG 725 HB2 -0.06 -0.01 -0.01 -0.04 1.90 1.78 1uooB1 ARG 725 HB3 -0.03 0.07 0.07 -0.04 1.80 1.87 1uooB1 ARG 725 HG2 -0.09 0.04 0.03 -0.04 1.67 1.61 1uooB1 ARG 725 HG3 -0.26 -0.15 0.05 -0.04 1.67 1.27 1uooB1 ARG 725 HD2 -0.10 0.02 -0.00 -0.04 3.22 3.11 1uooB1 ARG 725 HD3 -0.10 0.02 0.01 -0.04 3.22 3.11 1uooB1 PRO 726 HA 0.02 0.21 0.50 -0.51 4.44 4.65 1uooB1 PRO 726 HB2 0.01 0.01 0.07 -0.04 2.28 2.33 1uooB1 PRO 726 HB3 0.02 0.05 0.05 -0.04 2.02 2.10 1uooB1 PRO 726 HG2 0.01 0.02 0.07 -0.04 2.03 2.09 1uooB1 PRO 726 HG3 0.02 0.05 0.06 -0.04 2.03 2.12 1uooB1 PRO 726 HD2 0.01 0.06 0.16 -0.04 3.68 3.87 1uooB1 PRO 726 HD3 0.04 0.16 0.19 -0.04 3.65 4.00