============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. HIS 1 0.900 60.611 26.362 91.781 -99.200 -91.000 HIS 8 0.900 48.174 27.384 81.185 -99.200 -91.000 HIS 12 0.900 54.445 32.605 75.777 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3et3P1 HIS 680 HA -0.00 -0.05 0.16 -0.75 4.63 3.98 3et3P1 HIS 680 HB2 -0.00 -0.01 0.12 -0.04 3.26 3.32 3et3P1 HIS 680 HB3 -0.00 -0.03 0.00 -0.04 3.20 3.13 3et3P1 HIS 680 HD2 -0.00 0.00 0.02 -0.04 6.97 6.94 3et3P1 HIS 680 HE1 -0.00 0.00 -0.00 -0.04 7.75 7.71 3et3P1 SER 681 H -0.00 0.15 0.07 -0.55 8.46 8.12 3et3P1 SER 681 HA 0.02 0.11 0.86 -0.75 4.49 4.73 3et3P1 SER 681 HB2 -0.00 0.04 0.01 -0.04 3.95 3.95 3et3P1 SER 681 HB3 -0.01 -0.01 0.10 -0.04 3.93 3.97 3et3P1 SER 682 H 0.01 0.13 0.14 -0.55 8.46 8.20 3et3P1 SER 682 HA 0.02 0.16 0.39 -0.75 4.49 4.31 3et3P1 SER 682 HB2 -0.01 -0.05 0.16 -0.04 3.95 4.01 3et3P1 SER 682 HB3 0.00 0.14 0.10 -0.04 3.93 4.14 3et3P1 LEU 683 H 0.02 0.18 0.14 -0.55 8.37 8.16 3et3P1 LEU 683 HA 0.16 0.14 0.46 -0.75 4.35 4.35 3et3P1 LEU 683 HB2 -0.00 -0.04 0.15 -0.04 1.64 1.71 3et3P1 LEU 683 HB3 -0.03 0.05 -0.04 -0.04 1.64 1.57 3et3P1 LEU 683 HG -0.03 0.04 0.03 -0.04 1.64 1.63 3et3P1 LEU 683 HD13 0.02 0.02 0.01 -0.04 0.93 0.93 3et3P1 LEU 683 HD23 0.02 0.01 0.04 -0.04 0.89 0.91 3et3P1 THR 684 H -0.03 0.09 -0.11 -0.55 8.28 7.68 3et3P1 THR 684 HA -0.04 0.10 0.30 -0.75 4.39 3.99 3et3P1 THR 684 HB -0.79 0.07 -0.04 -0.04 4.32 3.53 3et3P1 THR 684 HG23 -0.10 0.01 0.02 -0.04 1.22 1.11 3et3P1 GLU 685 H -0.04 -0.02 -0.40 -0.55 8.60 7.59 3et3P1 GLU 685 HA -0.04 0.07 0.39 -0.75 4.29 3.96 3et3P1 GLU 685 HB2 -0.01 -0.08 0.07 -0.04 2.09 2.02 3et3P1 GLU 685 HB3 -0.01 0.06 -0.10 -0.04 1.99 1.90 3et3P1 GLU 685 HG2 -0.01 0.05 0.04 -0.04 2.34 2.38 3et3P1 GLU 685 HG3 -0.02 0.04 0.04 -0.04 2.34 2.36 3et3P1 ARG 686 H 0.03 0.41 -0.27 -0.55 8.46 8.07 3et3P1 ARG 686 HA -0.09 0.19 0.93 -0.75 4.34 4.62 3et3P1 ARG 686 HB2 -0.27 -0.04 0.17 -0.04 1.90 1.72 3et3P1 ARG 686 HB3 -0.09 -0.02 0.03 -0.04 1.80 1.69 3et3P1 ARG 686 HG2 0.01 0.29 -0.00 -0.04 1.67 1.93 3et3P1 ARG 686 HG3 0.04 -0.03 -0.00 -0.04 1.67 1.63 3et3P1 ARG 686 HD2 -0.04 -0.05 -0.01 -0.04 3.22 3.08 3et3P1 ARG 686 HD3 -0.02 -0.03 -0.05 -0.04 3.22 3.08 3et3P1 HIS 687 H 0.08 0.37 -0.52 -0.55 8.41 7.80 3et3P1 HIS 687 HA 0.01 0.12 0.75 -0.75 4.63 4.76 3et3P1 HIS 687 HB2 0.02 0.05 0.11 -0.04 3.26 3.40 3et3P1 HIS 687 HB3 0.02 -0.17 0.14 -0.04 3.20 3.16 3et3P1 HIS 687 HD2 0.01 -0.05 0.03 -0.04 6.97 6.91 3et3P1 HIS 687 HE1 -0.00 -0.03 -0.04 -0.04 7.75 7.64 3et3P1 LYS 688 H 0.03 0.23 -0.07 -0.55 8.42 8.04 3et3P1 LYS 688 HA 0.11 0.17 0.30 -0.75 4.32 4.15 3et3P1 LYS 688 HB2 0.03 -0.05 0.10 -0.04 1.87 1.91 3et3P1 LYS 688 HB3 0.05 0.02 0.04 -0.04 1.79 1.87 3et3P1 LYS 688 HG2 0.03 0.08 0.05 -0.04 1.46 1.58 3et3P1 LYS 688 HG3 0.00 0.01 0.04 -0.04 1.46 1.47 3et3P1 LYS 688 HD2 0.01 -0.03 0.03 -0.04 1.69 1.65 3et3P1 LYS 688 HD3 0.02 -0.02 0.02 -0.04 1.68 1.67 3et3P1 LYS 688 HE2 0.00 0.05 0.06 -0.04 2.99 3.05 3et3P1 LYS 688 HE3 -0.01 0.03 0.05 -0.04 2.99 3.02 3et3P1 ILE 689 H 0.06 0.10 -0.10 -0.55 8.25 7.76 3et3P1 ILE 689 HA 0.04 0.12 0.40 -0.75 4.18 3.98 3et3P1 ILE 689 HB 0.04 -0.02 0.08 -0.04 1.89 1.94 3et3P1 ILE 689 HG12 0.02 0.05 0.02 -0.04 1.49 1.53 3et3P1 ILE 689 HG13 0.03 -0.07 0.04 -0.04 1.21 1.17 3et3P1 ILE 689 HG23 0.02 0.02 -0.10 -0.04 0.93 0.83 3et3P1 ILE 689 HD13 0.02 0.02 0.01 -0.04 0.88 0.89 3et3P1 LEU 690 H 0.10 0.08 -0.18 -0.55 8.37 7.82 3et3P1 LEU 690 HA 0.04 0.07 0.43 -0.75 4.35 4.14 3et3P1 LEU 690 HB2 0.11 0.06 0.10 -0.04 1.64 1.87 3et3P1 LEU 690 HB3 0.03 0.04 -0.06 -0.04 1.64 1.61 3et3P1 LEU 690 HG 0.08 -0.05 0.03 -0.04 1.64 1.66 3et3P1 LEU 690 HD13 -0.03 0.01 -0.01 -0.04 0.93 0.87 3et3P1 LEU 690 HD23 0.02 0.01 -0.01 -0.04 0.89 0.87 3et3P1 HIS 691 H 0.18 0.62 -0.07 -0.55 8.41 8.60 3et3P1 HIS 691 HA 0.02 -0.00 0.44 -0.75 4.63 4.33 3et3P1 HIS 691 HB2 0.04 0.03 0.13 -0.04 3.26 3.43 3et3P1 HIS 691 HB3 0.03 0.13 0.12 -0.04 3.20 3.44 3et3P1 HIS 691 HD2 0.01 -0.02 0.02 -0.04 6.97 6.94 3et3P1 HIS 691 HE1 0.01 -0.00 -0.06 -0.04 7.75 7.65 3et3P1 ARG 692 H 0.05 0.47 -0.25 -0.55 8.46 8.18 3et3P1 ARG 692 HA -0.15 0.00 0.41 -0.75 4.34 3.85 3et3P1 ARG 692 HB2 0.00 0.07 0.15 -0.04 1.90 2.09 3et3P1 ARG 692 HB3 0.00 0.08 0.18 -0.04 1.80 2.02 3et3P1 ARG 692 HG2 -0.02 0.00 -0.08 -0.04 1.67 1.53 3et3P1 ARG 692 HG3 -0.04 -0.03 0.06 -0.04 1.67 1.62 3et3P1 ARG 692 HD2 -0.01 -0.02 -0.01 -0.04 3.22 3.15 3et3P1 ARG 692 HD3 0.00 -0.01 0.00 -0.04 3.22 3.17 3et3P1 LEU 693 H 0.00 0.64 0.01 -0.55 8.37 8.48 3et3P1 LEU 693 HA -0.01 -0.01 0.44 -0.75 4.35 4.01 3et3P1 LEU 693 HB2 0.01 0.05 0.22 -0.04 1.64 1.88 3et3P1 LEU 693 HB3 0.00 -0.02 -0.03 -0.04 1.64 1.55 3et3P1 LEU 693 HG 0.00 -0.02 0.03 -0.04 1.64 1.61 3et3P1 LEU 693 HD13 0.00 0.02 0.00 -0.04 0.93 0.91 3et3P1 LEU 693 HD23 0.01 -0.03 -0.07 -0.04 0.89 0.76 3et3P1 LEU 694 H -0.02 0.47 -0.32 -0.55 8.37 7.96 3et3P1 LEU 694 HA -0.01 0.02 0.46 -0.75 4.35 4.07 3et3P1 LEU 694 HB2 0.01 0.10 0.14 -0.04 1.64 1.84 3et3P1 LEU 694 HB3 0.01 -0.07 0.04 -0.04 1.64 1.58 3et3P1 LEU 694 HG 0.01 0.04 -0.01 -0.04 1.64 1.64 3et3P1 LEU 694 HD13 0.04 -0.04 -0.10 -0.04 0.93 0.78 3et3P1 LEU 694 HD23 0.00 -0.01 0.01 -0.04 0.89 0.85 3et3P1 GLN 695 H -0.10 0.34 -0.44 -0.55 8.47 7.72 3et3P1 GLN 695 HA -0.06 0.08 0.48 -0.75 4.36 4.10 3et3P1 GLN 695 HB2 -0.13 0.14 0.15 -0.04 2.15 2.27 3et3P1 GLN 695 HB3 -0.09 -0.08 0.07 -0.04 2.02 1.88 3et3P1 GLN 695 HG2 -0.35 0.22 -0.00 -0.04 2.40 2.23 3et3P1 GLN 695 HG3 -0.38 -0.08 -0.03 -0.04 2.39 1.86 3et3P1 GLN 695 HE21 0.02 -0.04 -0.03 -0.04 6.97 6.87 3et3P1 GLN 695 HE22 -0.15 -0.02 -0.05 -0.04 7.69 7.43