============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. HIS 6 0.900 -7.071 36.502 32.593 -99.200 -91.000 HIS 10 0.900 -12.943 37.354 25.606 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3et1P1 SER 682 HA 0.01 0.01 0.18 -0.75 4.49 3.93 3et1P1 SER 682 HB2 -0.00 0.09 0.05 -0.04 3.95 4.04 3et1P1 SER 682 HB3 -0.01 -0.04 -0.05 -0.04 3.93 3.80 3et1P1 LEU 683 H 0.02 0.09 0.13 -0.55 8.37 8.07 3et1P1 LEU 683 HA 0.16 0.24 0.75 -0.75 4.35 4.74 3et1P1 LEU 683 HB2 0.03 -0.03 0.15 -0.04 1.64 1.74 3et1P1 LEU 683 HB3 0.04 0.05 -0.07 -0.04 1.64 1.62 3et1P1 LEU 683 HG 0.03 0.00 -0.04 -0.04 1.64 1.59 3et1P1 LEU 683 HD13 -0.04 0.01 -0.02 -0.04 0.93 0.84 3et1P1 LEU 683 HD23 0.14 0.03 -0.06 -0.04 0.89 0.96 3et1P1 THR 684 H 0.00 0.10 0.10 -0.55 8.28 7.94 3et1P1 THR 684 HA -0.09 0.13 0.34 -0.75 4.39 4.02 3et1P1 THR 684 HB -0.13 -0.04 0.05 -0.04 4.32 4.16 3et1P1 THR 684 HG23 -0.91 0.03 -0.09 -0.04 1.22 0.21 3et1P1 GLU 685 H -0.03 -0.06 -0.97 -0.55 8.60 7.00 3et1P1 GLU 685 HA -0.07 0.16 0.62 -0.75 4.29 4.25 3et1P1 GLU 685 HB2 -0.02 0.13 -0.09 -0.04 2.09 2.06 3et1P1 GLU 685 HB3 -0.03 0.02 -0.04 -0.04 1.99 1.89 3et1P1 GLU 685 HG2 -0.05 0.04 -0.12 -0.04 2.34 2.17 3et1P1 GLU 685 HG3 -0.06 -0.18 -0.19 -0.04 2.34 1.86 3et1P1 ARG 686 H 0.02 0.22 -0.10 -0.55 8.46 8.04 3et1P1 ARG 686 HA -0.09 0.07 0.56 -0.75 4.34 4.13 3et1P1 ARG 686 HB2 -0.02 0.01 0.17 -0.04 1.90 2.03 3et1P1 ARG 686 HB3 -0.15 -0.06 0.20 -0.04 1.80 1.75 3et1P1 ARG 686 HG2 -0.03 -0.12 0.00 -0.04 1.67 1.48 3et1P1 ARG 686 HG3 0.00 0.69 0.25 -0.04 1.67 2.57 3et1P1 ARG 686 HD2 -0.03 -0.06 0.04 -0.04 3.22 3.13 3et1P1 ARG 686 HD3 -0.01 0.03 0.05 -0.04 3.22 3.25 3et1P1 HIS 687 H 0.06 0.26 -0.80 -0.55 8.41 7.39 3et1P1 HIS 687 HA 0.01 0.09 0.64 -0.75 4.63 4.63 3et1P1 HIS 687 HB2 0.04 0.08 -0.00 -0.04 3.26 3.33 3et1P1 HIS 687 HB3 0.04 -0.14 0.08 -0.04 3.20 3.15 3et1P1 HIS 687 HD2 0.02 -0.06 0.01 -0.04 6.97 6.90 3et1P1 HIS 687 HE1 0.01 -0.01 -0.05 -0.04 7.75 7.65 3et1P1 LYS 688 H 0.00 0.23 -0.15 -0.55 8.42 7.95 3et1P1 LYS 688 HA 0.03 0.22 0.38 -0.75 4.32 4.20 3et1P1 LYS 688 HB2 -0.01 0.17 0.15 -0.04 1.87 2.14 3et1P1 LYS 688 HB3 0.01 -0.17 0.20 -0.04 1.79 1.78 3et1P1 LYS 688 HG2 0.03 -0.02 -0.14 -0.04 1.46 1.28 3et1P1 LYS 688 HG3 0.01 0.04 0.02 -0.04 1.46 1.50 3et1P1 LYS 688 HD2 -0.01 0.05 0.04 -0.04 1.69 1.73 3et1P1 LYS 688 HD3 0.00 -0.04 0.03 -0.04 1.68 1.63 3et1P1 LYS 688 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.94 3et1P1 LYS 688 HE3 0.01 0.01 -0.00 -0.04 2.99 2.97 3et1P1 ILE 689 H 0.03 0.14 0.04 -0.55 8.25 7.91 3et1P1 ILE 689 HA 0.04 0.08 0.31 -0.75 4.18 3.86 3et1P1 ILE 689 HB 0.04 -0.03 0.03 -0.04 1.89 1.89 3et1P1 ILE 689 HG12 0.02 0.05 0.06 -0.04 1.49 1.58 3et1P1 ILE 689 HG13 0.02 -0.09 0.14 -0.04 1.21 1.23 3et1P1 ILE 689 HG23 0.02 0.02 -0.06 -0.04 0.93 0.87 3et1P1 ILE 689 HD13 0.01 0.02 0.02 -0.04 0.88 0.89 3et1P1 LEU 690 H 0.08 0.06 -0.31 -0.55 8.37 7.65 3et1P1 LEU 690 HA 0.04 0.05 0.37 -0.75 4.35 4.05 3et1P1 LEU 690 HB2 0.13 -0.06 0.02 -0.04 1.64 1.69 3et1P1 LEU 690 HB3 0.12 0.11 -0.03 -0.04 1.64 1.80 3et1P1 LEU 690 HG 0.06 -0.01 0.01 -0.04 1.64 1.65 3et1P1 LEU 690 HD13 0.01 0.01 -0.04 -0.04 0.93 0.87 3et1P1 LEU 690 HD23 0.01 0.00 -0.02 -0.04 0.89 0.85 3et1P1 HIS 691 H 0.19 0.55 -0.16 -0.55 8.41 8.44 3et1P1 HIS 691 HA 0.01 -0.06 0.39 -0.75 4.63 4.22 3et1P1 HIS 691 HB2 0.05 0.22 0.25 -0.04 3.26 3.73 3et1P1 HIS 691 HB3 0.03 0.12 0.22 -0.04 3.20 3.52 3et1P1 HIS 691 HD2 0.01 -0.07 0.04 -0.04 6.97 6.91 3et1P1 HIS 691 HE1 0.01 -0.01 -0.02 -0.04 7.75 7.68 3et1P1 ARG 692 H 0.11 0.47 -0.16 -0.55 8.46 8.33 3et1P1 ARG 692 HA 0.04 0.02 0.39 -0.75 4.34 4.04 3et1P1 ARG 692 HB2 0.03 0.06 0.05 -0.04 1.90 2.01 3et1P1 ARG 692 HB3 0.04 -0.04 0.06 -0.04 1.80 1.82 3et1P1 ARG 692 HG2 0.08 0.37 -0.06 -0.04 1.67 2.02 3et1P1 ARG 692 HG3 0.05 -0.10 -0.08 -0.04 1.67 1.49 3et1P1 ARG 692 HD2 0.15 -0.02 -0.05 -0.04 3.22 3.26 3et1P1 ARG 692 HD3 0.08 -0.03 -0.04 -0.04 3.22 3.19 3et1P1 LEU 693 H 0.02 0.47 -0.15 -0.55 8.37 8.16 3et1P1 LEU 693 HA -0.01 0.02 0.46 -0.75 4.35 4.07 3et1P1 LEU 693 HB2 0.01 0.21 0.21 -0.04 1.64 2.02 3et1P1 LEU 693 HB3 -0.01 -0.06 -0.04 -0.04 1.64 1.50 3et1P1 LEU 693 HG 0.00 -0.03 0.01 -0.04 1.64 1.59 3et1P1 LEU 693 HD13 0.01 0.09 -0.04 -0.04 0.93 0.95 3et1P1 LEU 693 HD23 0.01 -0.03 -0.05 -0.04 0.89 0.78 3et1P1 LEU 694 H -0.06 0.40 -0.22 -0.55 8.37 7.94 3et1P1 LEU 694 HA -0.05 -0.03 0.31 -0.75 4.35 3.82 3et1P1 LEU 694 HB2 -0.20 0.21 0.20 -0.04 1.64 1.81 3et1P1 LEU 694 HB3 -0.16 -0.08 0.01 -0.04 1.64 1.38 3et1P1 LEU 694 HG -0.08 -0.07 0.01 -0.04 1.64 1.46 3et1P1 LEU 694 HD13 -0.04 -0.02 0.02 -0.04 0.93 0.85 3et1P1 LEU 694 HD23 -0.03 -0.03 -0.13 -0.04 0.89 0.67 3et1P1 GLN 695 H -0.08 0.35 -0.60 -0.55 8.47 7.60 3et1P1 GLN 695 HA -0.06 0.10 0.87 -0.75 4.36 4.52 3et1P1 GLN 695 HB2 -0.05 0.07 0.19 -0.04 2.15 2.31 3et1P1 GLN 695 HB3 -0.04 -0.05 0.07 -0.04 2.02 1.96 3et1P1 GLN 695 HG2 -0.09 -0.04 -0.05 -0.04 2.40 2.18 3et1P1 GLN 695 HG3 -0.22 -0.03 -0.26 -0.04 2.39 1.84 3et1P1 GLN 695 HE21 0.14 -0.11 -0.13 -0.04 6.97 6.83 3et1P1 GLN 695 HE22 -0.15 0.26 0.00 -0.04 7.69 7.76 3et1P1 GLU 696 H -0.03 0.23 -0.04 -0.55 8.60 8.22 3et1P1 GLU 696 HA -0.01 0.01 0.19 -0.75 4.29 3.72 3et1P1 GLU 696 HB2 -0.01 0.24 -0.06 -0.04 2.09 2.22 3et1P1 GLU 696 HB3 -0.01 -0.03 0.09 -0.04 1.99 1.99 3et1P1 GLU 696 HG2 -0.02 -0.04 -0.11 -0.04 2.34 2.13 3et1P1 GLU 696 HG3 -0.01 -0.00 -0.08 -0.04 2.34 2.20