============================================================================= 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 73.664 -12.836 42.681 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h0aB1 THR 629 HA -0.01 -0.03 0.16 -0.75 4.39 3.76 3h0aB1 THR 629 HB -0.00 -0.01 0.03 -0.04 4.32 4.29 3h0aB1 THR 629 HG23 -0.00 -0.01 -0.11 -0.04 1.22 1.07 3h0aB1 SER 630 H 0.00 0.29 -0.10 -0.55 8.46 8.10 3h0aB1 SER 630 HA -0.09 0.06 0.62 -0.75 4.49 4.33 3h0aB1 SER 630 HB2 -0.02 0.01 -0.16 -0.04 3.95 3.74 3h0aB1 SER 630 HB3 0.01 -0.04 0.07 -0.04 3.93 3.92 3h0aB1 HIS 631 H -0.24 0.13 0.06 -0.55 8.41 7.81 3h0aB1 HIS 631 HA 0.00 0.04 0.30 -0.75 4.63 4.22 3h0aB1 HIS 631 HB2 0.00 0.18 0.17 -0.04 3.26 3.57 3h0aB1 HIS 631 HB3 0.00 -0.14 0.23 -0.04 3.20 3.24 3h0aB1 HIS 631 HD2 0.00 0.01 0.04 -0.04 6.97 6.98 3h0aB1 HIS 631 HE1 0.00 0.02 -0.01 -0.04 7.75 7.72 3h0aB1 LYS 632 H 0.13 0.11 0.16 -0.55 8.42 8.27 3h0aB1 LYS 632 HA 0.04 -0.03 0.34 -0.75 4.32 3.92 3h0aB1 LYS 632 HB2 0.04 0.10 -0.11 -0.04 1.87 1.86 3h0aB1 LYS 632 HB3 0.03 0.28 -0.24 -0.04 1.79 1.82 3h0aB1 LYS 632 HG2 0.02 -0.09 0.17 -0.04 1.46 1.52 3h0aB1 LYS 632 HG3 0.02 -0.05 0.11 -0.04 1.46 1.49 3h0aB1 LYS 632 HD2 0.01 -0.02 0.01 -0.04 1.69 1.65 3h0aB1 LYS 632 HD3 0.01 0.16 -0.02 -0.04 1.68 1.79 3h0aB1 LYS 632 HE2 0.01 -0.03 0.02 -0.04 2.99 2.95 3h0aB1 LYS 632 HE3 0.01 -0.04 0.02 -0.04 2.99 2.94 3h0aB1 LEU 633 H 0.06 0.13 -0.73 -0.55 8.37 7.28 3h0aB1 LEU 633 HA 0.02 0.07 1.00 -0.75 4.35 4.68 3h0aB1 LEU 633 HB2 0.03 0.06 0.03 -0.04 1.64 1.71 3h0aB1 LEU 633 HB3 0.02 -0.00 0.10 -0.04 1.64 1.72 3h0aB1 LEU 633 HG 0.01 0.00 -0.06 -0.04 1.64 1.56 3h0aB1 LEU 633 HD13 0.01 0.05 -0.09 -0.04 0.93 0.86 3h0aB1 LEU 633 HD23 0.01 0.00 -0.07 -0.04 0.89 0.79 3h0aB1 VAL 634 H 0.01 -0.21 -0.09 -0.55 8.24 7.41 3h0aB1 VAL 634 HA 0.01 0.17 0.37 -0.75 4.13 3.92 3h0aB1 VAL 634 HB 0.00 -0.05 -0.06 -0.04 2.12 1.97 3h0aB1 VAL 634 HG13 -0.00 0.03 -0.07 -0.04 0.97 0.89 3h0aB1 VAL 634 HG23 0.00 0.05 0.04 -0.04 0.95 1.00 3h0aB1 GLN 635 H 0.01 -0.17 0.10 -0.55 8.47 7.87 3h0aB1 GLN 635 HA 0.00 0.35 0.34 -0.75 4.36 4.29 3h0aB1 GLN 635 HB2 0.01 -0.04 0.02 -0.04 2.15 2.09 3h0aB1 GLN 635 HB3 0.00 0.08 -0.11 -0.04 2.02 1.95 3h0aB1 GLN 635 HG2 0.00 0.16 -0.02 -0.04 2.40 2.50 3h0aB1 GLN 635 HG3 0.00 -0.08 -0.18 -0.04 2.39 2.10 3h0aB1 GLN 635 HE21 -0.00 -0.01 -0.01 -0.04 6.97 6.91 3h0aB1 GLN 635 HE22 -0.00 0.03 -0.01 -0.04 7.69 7.67 3h0aB1 LEU 636 H 0.01 0.01 0.18 -0.55 8.37 8.03 3h0aB1 LEU 636 HA 0.01 0.12 0.49 -0.75 4.35 4.21 3h0aB1 LEU 636 HB2 0.01 0.17 0.23 -0.04 1.64 2.00 3h0aB1 LEU 636 HB3 0.01 -0.15 0.12 -0.04 1.64 1.59 3h0aB1 LEU 636 HG 0.01 -0.01 -0.05 -0.04 1.64 1.55 3h0aB1 LEU 636 HD13 0.01 0.01 0.09 -0.04 0.93 1.00 3h0aB1 LEU 636 HD23 0.01 0.01 -0.02 -0.04 0.89 0.85 3h0aB1 LEU 637 H 0.01 -0.27 -0.68 -0.55 8.37 6.88 3h0aB1 LEU 637 HA 0.00 0.24 0.64 -0.75 4.35 4.48 3h0aB1 LEU 637 HB2 0.01 -0.10 -0.20 -0.04 1.64 1.30 3h0aB1 LEU 637 HB3 0.00 0.05 -0.03 -0.04 1.64 1.62 3h0aB1 LEU 637 HG 0.01 0.07 -0.04 -0.04 1.64 1.63 3h0aB1 LEU 637 HD13 0.01 0.01 -0.24 -0.04 0.93 0.67 3h0aB1 LEU 637 HD23 0.01 0.01 -0.05 -0.04 0.89 0.81 3h0aB1 THR 638 H 0.00 0.20 -0.13 -0.55 8.28 7.81 3h0aB1 THR 638 HA 0.00 0.01 0.25 -0.75 4.39 3.90 3h0aB1 THR 638 HB 0.00 -0.03 0.08 -0.04 4.32 4.33 3h0aB1 THR 638 HG23 0.00 0.08 0.18 -0.04 1.22 1.44 3h0aB1 THR 639 H 0.00 0.39 0.28 -0.55 8.28 8.41 3h0aB1 THR 639 HA 0.00 0.06 0.21 -0.75 4.39 3.91 3h0aB1 THR 639 HB 0.00 -0.04 0.08 -0.04 4.32 4.32 3h0aB1 THR 639 HG23 0.00 0.09 0.06 -0.04 1.22 1.33