============================================================================= 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 65.344 24.482 0.602 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h0aE1 THR 629 HA -0.54 0.00 0.16 -0.75 4.39 3.27 3h0aE1 THR 629 HB -0.16 0.00 0.12 -0.04 4.32 4.25 3h0aE1 THR 629 HG23 -0.07 0.03 0.05 -0.04 1.22 1.18 3h0aE1 SER 630 H -0.19 0.12 0.10 -0.55 8.46 7.95 3h0aE1 SER 630 HA -0.09 -0.05 0.38 -0.75 4.49 3.99 3h0aE1 SER 630 HB2 -0.07 0.03 0.09 -0.04 3.95 3.96 3h0aE1 SER 630 HB3 -0.09 0.15 -0.23 -0.04 3.93 3.71 3h0aE1 HIS 631 H -0.19 0.00 -0.31 -0.55 8.41 7.37 3h0aE1 HIS 631 HA 0.00 0.14 0.32 -0.75 4.63 4.34 3h0aE1 HIS 631 HB2 0.00 -0.09 -0.02 -0.04 3.26 3.12 3h0aE1 HIS 631 HB3 0.00 0.01 0.01 -0.04 3.20 3.17 3h0aE1 HIS 631 HD2 0.00 -0.06 -0.05 -0.04 6.97 6.82 3h0aE1 HIS 631 HE1 0.00 0.00 0.03 -0.04 7.75 7.74 3h0aE1 LYS 632 H 0.05 0.03 -0.16 -0.55 8.42 7.78 3h0aE1 LYS 632 HA 0.05 0.17 0.60 -0.75 4.32 4.38 3h0aE1 LYS 632 HB2 0.02 -0.01 0.07 -0.04 1.87 1.90 3h0aE1 LYS 632 HB3 0.02 0.06 0.07 -0.04 1.79 1.90 3h0aE1 LYS 632 HG2 0.05 0.06 -0.03 -0.04 1.46 1.50 3h0aE1 LYS 632 HG3 0.06 -0.10 0.03 -0.04 1.46 1.41 3h0aE1 LYS 632 HD2 0.03 0.00 -0.00 -0.04 1.69 1.68 3h0aE1 LYS 632 HD3 0.02 0.01 0.01 -0.04 1.68 1.68 3h0aE1 LYS 632 HE2 0.02 0.02 -0.01 -0.04 2.99 2.98 3h0aE1 LYS 632 HE3 0.02 0.02 -0.00 -0.04 2.99 2.98 3h0aE1 LEU 633 H 0.01 0.08 -0.12 -0.55 8.37 7.79 3h0aE1 LEU 633 HA 0.01 0.06 0.53 -0.75 4.35 4.19 3h0aE1 LEU 633 HB2 -0.01 0.13 0.15 -0.04 1.64 1.87 3h0aE1 LEU 633 HB3 -0.00 0.04 -0.02 -0.04 1.64 1.62 3h0aE1 LEU 633 HG -0.00 -0.06 0.05 -0.04 1.64 1.59 3h0aE1 LEU 633 HD13 -0.01 0.01 0.02 -0.04 0.93 0.92 3h0aE1 LEU 633 HD23 0.00 -0.00 0.00 -0.04 0.89 0.85 3h0aE1 VAL 634 H 0.02 0.46 -0.05 -0.55 8.24 8.13 3h0aE1 VAL 634 HA 0.02 0.03 0.35 -0.75 4.13 3.77 3h0aE1 VAL 634 HB 0.04 -0.01 0.01 -0.04 2.12 2.12 3h0aE1 VAL 634 HG13 0.02 0.05 -0.01 -0.04 0.97 0.99 3h0aE1 VAL 634 HG23 0.09 -0.01 0.07 -0.04 0.95 1.06 3h0aE1 GLN 635 H 0.04 0.26 -0.57 -0.55 8.47 7.65 3h0aE1 GLN 635 HA 0.02 0.02 0.33 -0.75 4.36 3.97 3h0aE1 GLN 635 HB2 0.03 0.05 0.17 -0.04 2.15 2.36 3h0aE1 GLN 635 HB3 0.03 0.24 0.27 -0.04 2.02 2.51 3h0aE1 GLN 635 HG2 0.01 0.00 -0.26 -0.04 2.40 2.11 3h0aE1 GLN 635 HG3 0.01 -0.04 0.01 -0.04 2.39 2.34 3h0aE1 GLN 635 HE21 0.01 -0.04 -0.01 -0.04 6.97 6.89 3h0aE1 GLN 635 HE22 0.01 0.01 -0.04 -0.04 7.69 7.63 3h0aE1 LEU 636 H 0.01 0.37 0.02 -0.55 8.37 8.22 3h0aE1 LEU 636 HA 0.01 0.04 0.59 -0.75 4.35 4.24 3h0aE1 LEU 636 HB2 0.01 0.01 0.18 -0.04 1.64 1.80 3h0aE1 LEU 636 HB3 0.01 -0.01 0.04 -0.04 1.64 1.63 3h0aE1 LEU 636 HG 0.01 0.06 0.08 -0.04 1.64 1.75 3h0aE1 LEU 636 HD13 0.01 -0.03 0.00 -0.04 0.93 0.87 3h0aE1 LEU 636 HD23 0.01 -0.01 0.01 -0.04 0.89 0.86 3h0aE1 LEU 637 H 0.01 0.63 -0.01 -0.55 8.37 8.46 3h0aE1 LEU 637 HA 0.00 -0.03 0.41 -0.75 4.35 3.99 3h0aE1 LEU 637 HB2 0.01 0.06 0.11 -0.04 1.64 1.78 3h0aE1 LEU 637 HB3 0.01 -0.05 0.02 -0.04 1.64 1.57 3h0aE1 LEU 637 HG 0.00 0.04 0.05 -0.04 1.64 1.69 3h0aE1 LEU 637 HD13 0.00 -0.04 -0.11 -0.04 0.93 0.74 3h0aE1 LEU 637 HD23 0.00 -0.02 0.02 -0.04 0.89 0.86 3h0aE1 THR 638 H 0.01 0.31 -0.52 -0.55 8.28 7.54 3h0aE1 THR 638 HA 0.01 0.19 0.95 -0.75 4.39 4.77 3h0aE1 THR 638 HB 0.01 -0.10 0.14 -0.04 4.32 4.32 3h0aE1 THR 638 HG23 0.01 0.02 -0.05 -0.04 1.22 1.16 3h0aE1 THR 639 H 0.01 0.40 -0.07 -0.55 8.28 8.07 3h0aE1 THR 639 HA 0.00 0.03 0.68 -0.75 4.39 4.35 3h0aE1 THR 639 HB 0.00 -0.08 0.10 -0.04 4.32 4.31 3h0aE1 THR 639 HG23 0.01 0.09 0.14 -0.04 1.22 1.41 3h0aE1 THR 640 H 0.00 0.14 0.09 -0.55 8.28 7.96 3h0aE1 THR 640 HA 0.00 0.28 0.65 -0.75 4.39 4.57 3h0aE1 THR 640 HB 0.00 -0.02 0.04 -0.04 4.32 4.30 3h0aE1 THR 640 HG23 0.00 0.06 -0.16 -0.04 1.22 1.08