============================================================================= 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 1 0.900 -20.046 22.103 23.967 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fvjB1 HIS 631 HA 0.00 0.06 0.23 -0.75 4.63 4.17 2fvjB1 HIS 631 HB2 0.00 -0.05 0.12 -0.04 3.26 3.29 2fvjB1 HIS 631 HB3 0.00 0.06 -0.03 -0.04 3.20 3.18 2fvjB1 HIS 631 HD2 0.00 0.02 0.02 -0.04 6.97 6.96 2fvjB1 HIS 631 HE1 0.00 0.03 0.02 -0.04 7.75 7.75 2fvjB1 LYS 632 H 0.10 0.16 0.14 -0.55 8.42 8.27 2fvjB1 LYS 632 HA 0.04 0.15 0.79 -0.75 4.32 4.55 2fvjB1 LYS 632 HB2 0.03 -0.00 0.12 -0.04 1.87 1.97 2fvjB1 LYS 632 HB3 0.02 0.04 0.09 -0.04 1.79 1.90 2fvjB1 LYS 632 HG2 0.04 0.01 0.01 -0.04 1.46 1.48 2fvjB1 LYS 632 HG3 0.03 0.01 0.07 -0.04 1.46 1.53 2fvjB1 LYS 632 HD2 0.01 0.01 0.03 -0.04 1.69 1.70 2fvjB1 LYS 632 HD3 0.02 0.02 0.03 -0.04 1.68 1.70 2fvjB1 LYS 632 HE2 0.01 0.00 0.01 -0.04 2.99 2.97 2fvjB1 LYS 632 HE3 0.01 0.01 0.01 -0.04 2.99 2.98 2fvjB1 LEU 633 H 0.03 0.14 0.05 -0.55 8.37 8.05 2fvjB1 LEU 633 HA 0.00 0.08 0.46 -0.75 4.35 4.14 2fvjB1 LEU 633 HB2 -0.00 0.07 0.14 -0.04 1.64 1.81 2fvjB1 LEU 633 HB3 -0.01 0.05 -0.04 -0.04 1.64 1.60 2fvjB1 LEU 633 HG 0.01 -0.05 0.05 -0.04 1.64 1.61 2fvjB1 LEU 633 HD13 0.00 0.01 0.02 -0.04 0.93 0.92 2fvjB1 LEU 633 HD23 0.00 0.01 0.02 -0.04 0.89 0.88 2fvjB1 VAL 634 H -0.03 0.33 -0.18 -0.55 8.24 7.81 2fvjB1 VAL 634 HA -0.03 0.06 0.42 -0.75 4.13 3.82 2fvjB1 VAL 634 HB -0.06 0.06 0.07 -0.04 2.12 2.16 2fvjB1 VAL 634 HG13 -0.03 0.01 -0.15 -0.04 0.97 0.76 2fvjB1 VAL 634 HG23 -0.13 0.01 0.03 -0.04 0.95 0.83 2fvjB1 GLN 635 H 0.01 0.28 -0.49 -0.55 8.47 7.72 2fvjB1 GLN 635 HA 0.01 0.03 0.38 -0.75 4.36 4.02 2fvjB1 GLN 635 HB2 0.02 0.12 0.17 -0.04 2.15 2.42 2fvjB1 GLN 635 HB3 0.01 -0.04 -0.02 -0.04 2.02 1.93 2fvjB1 GLN 635 HG2 0.02 -0.04 0.04 -0.04 2.40 2.37 2fvjB1 GLN 635 HG3 0.03 0.25 0.14 -0.04 2.39 2.77 2fvjB1 GLN 635 HE21 0.02 -0.03 0.00 -0.04 6.97 6.92 2fvjB1 GLN 635 HE22 0.02 0.00 0.01 -0.04 7.69 7.68 2fvjB1 LEU 636 H 0.00 0.48 -0.11 -0.55 8.37 8.19 2fvjB1 LEU 636 HA 0.00 0.01 0.49 -0.75 4.35 4.09 2fvjB1 LEU 636 HB2 0.00 0.08 0.14 -0.04 1.64 1.82 2fvjB1 LEU 636 HB3 0.00 -0.02 0.01 -0.04 1.64 1.59 2fvjB1 LEU 636 HG 0.01 0.19 0.06 -0.04 1.64 1.86 2fvjB1 LEU 636 HD13 0.00 -0.03 -0.03 -0.04 0.93 0.84 2fvjB1 LEU 636 HD23 0.00 -0.02 -0.00 -0.04 0.89 0.84 2fvjB1 LEU 637 H -0.01 0.54 -0.13 -0.55 8.37 8.23 2fvjB1 LEU 637 HA -0.00 0.03 0.47 -0.75 4.35 4.09 2fvjB1 LEU 637 HB2 -0.01 0.04 0.12 -0.04 1.64 1.75 2fvjB1 LEU 637 HB3 -0.01 -0.04 0.01 -0.04 1.64 1.56 2fvjB1 LEU 637 HG -0.01 0.05 0.02 -0.04 1.64 1.66 2fvjB1 LEU 637 HD13 -0.02 -0.04 -0.11 -0.04 0.93 0.72 2fvjB1 LEU 637 HD23 -0.01 -0.01 0.01 -0.04 0.89 0.84 2fvjB1 THR 638 H -0.00 0.33 -0.29 -0.55 8.28 7.77 2fvjB1 THR 638 HA -0.00 0.21 0.92 -0.75 4.39 4.75 2fvjB1 THR 638 HB -0.00 -0.08 0.11 -0.04 4.32 4.30 2fvjB1 THR 638 HG23 -0.01 -0.01 -0.06 -0.04 1.22 1.10 2fvjB1 THR 639 H -0.00 0.28 -0.17 -0.55 8.28 7.84 2fvjB1 THR 639 HA 0.00 -0.04 0.46 -0.75 4.39 4.06 2fvjB1 THR 639 HB 0.00 -0.14 0.05 -0.04 4.32 4.19 2fvjB1 THR 639 HG23 0.00 0.16 0.10 -0.04 1.22 1.44 2fvjB1 THR 640 H 0.00 0.06 0.09 -0.55 8.28 7.89 2fvjB1 THR 640 HA -0.00 0.29 0.72 -0.75 4.39 4.64 2fvjB1 THR 640 HB -0.00 -0.03 0.07 -0.04 4.32 4.32 2fvjB1 THR 640 HG23 -0.00 0.06 -0.15 -0.04 1.22 1.09