============================================================================= 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 3 0.900 29.305 24.192 21.270 -99.200 -91.000 HIS 7 0.900 33.666 28.964 18.763 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1k74E1 GLU 685 HA -0.15 -0.02 0.22 -0.75 4.29 3.59 1k74E1 GLU 685 HB2 0.19 -0.01 -0.07 -0.04 2.09 2.17 1k74E1 GLU 685 HB3 0.09 0.03 0.04 -0.04 1.99 2.12 1k74E1 GLU 685 HG2 0.09 -0.20 0.12 -0.04 2.34 2.30 1k74E1 GLU 685 HG3 0.16 0.06 0.02 -0.04 2.34 2.54 1k74E1 ARG 686 H 0.10 0.17 0.03 -0.55 8.46 8.20 1k74E1 ARG 686 HA 0.08 0.04 0.37 -0.75 4.34 4.08 1k74E1 ARG 686 HB2 -0.01 0.03 -0.16 -0.04 1.90 1.72 1k74E1 ARG 686 HB3 -0.04 0.21 0.30 -0.04 1.80 2.23 1k74E1 ARG 686 HG2 -0.01 -0.02 -0.02 -0.04 1.67 1.58 1k74E1 ARG 686 HG3 0.02 -0.08 -0.32 -0.04 1.67 1.25 1k74E1 ARG 686 HD2 -0.02 0.03 -0.01 -0.04 3.22 3.17 1k74E1 ARG 686 HD3 -0.05 -0.01 -0.03 -0.04 3.22 3.09 1k74E1 HIS 687 H -0.19 0.57 0.01 -0.55 8.41 8.25 1k74E1 HIS 687 HA 0.05 0.00 0.34 -0.75 4.63 4.27 1k74E1 HIS 687 HB2 0.13 0.21 0.05 -0.04 3.26 3.61 1k74E1 HIS 687 HB3 0.03 -0.11 0.14 -0.04 3.20 3.21 1k74E1 HIS 687 HD2 0.07 -0.02 -0.50 -0.04 6.97 6.48 1k74E1 HIS 687 HE1 0.01 0.02 -0.03 -0.04 7.75 7.70 1k74E1 LYS 688 H 0.06 0.14 0.02 -0.55 8.42 8.08 1k74E1 LYS 688 HA 0.10 0.16 0.32 -0.75 4.32 4.14 1k74E1 ILE 689 H 0.06 0.10 -0.01 -0.55 8.25 7.85 1k74E1 ILE 689 HA 0.05 0.12 0.48 -0.75 4.18 4.08 1k74E1 ILE 689 HB 0.03 0.03 0.10 -0.04 1.89 2.01 1k74E1 ILE 689 HG12 0.03 0.02 -0.21 -0.04 1.49 1.28 1k74E1 ILE 689 HG13 0.02 0.02 0.09 -0.04 1.21 1.30 1k74E1 ILE 689 HG23 0.04 0.00 0.01 -0.04 0.93 0.94 1k74E1 ILE 689 HD13 0.02 0.02 -0.00 -0.04 0.88 0.87 1k74E1 LEU 690 H 0.08 0.06 -0.24 -0.55 8.37 7.73 1k74E1 LEU 690 HA 0.01 0.06 0.42 -0.75 4.35 4.08 1k74E1 LEU 690 HB2 0.04 0.08 0.10 -0.04 1.64 1.82 1k74E1 LEU 690 HB3 -0.08 0.05 -0.02 -0.04 1.64 1.55 1k74E1 LEU 690 HG 0.06 -0.08 0.02 -0.04 1.64 1.60 1k74E1 LEU 690 HD13 0.01 0.01 0.00 -0.04 0.93 0.91 1k74E1 LEU 690 HD23 -0.00 0.01 0.00 -0.04 0.89 0.86 1k74E1 HIS 691 H 0.15 0.46 -0.16 -0.55 8.41 8.31 1k74E1 HIS 691 HA 0.01 0.02 0.38 -0.75 4.63 4.28 1k74E1 HIS 691 HB2 0.03 0.17 0.21 -0.04 3.26 3.62 1k74E1 HIS 691 HB3 0.02 -0.04 -0.02 -0.04 3.20 3.11 1k74E1 HIS 691 HD2 0.01 -0.03 0.03 -0.04 6.97 6.93 1k74E1 HIS 691 HE1 0.05 -0.04 0.03 -0.04 7.75 7.75 1k74E1 ARG 692 H 0.11 0.39 -0.14 -0.55 8.46 8.26 1k74E1 ARG 692 HA 0.05 0.00 0.44 -0.75 4.34 4.08 1k74E1 ARG 692 HB2 0.05 0.03 0.16 -0.04 1.90 2.09 1k74E1 ARG 692 HB3 0.04 0.10 0.22 -0.04 1.80 2.11 1k74E1 ARG 692 HG2 0.02 -0.02 -0.06 -0.04 1.67 1.57 1k74E1 ARG 692 HG3 0.02 -0.02 0.04 -0.04 1.67 1.67 1k74E1 ARG 692 HD2 0.02 -0.02 -0.00 -0.04 3.22 3.17 1k74E1 ARG 692 HD3 0.02 -0.04 0.01 -0.04 3.22 3.17 1k74E1 LEU 693 H 0.03 0.61 0.00 -0.55 8.37 8.46 1k74E1 LEU 693 HA 0.01 0.12 0.49 -0.75 4.35 4.22 1k74E1 LEU 693 HB2 0.00 0.07 0.18 -0.04 1.64 1.85 1k74E1 LEU 693 HB3 0.00 -0.04 0.00 -0.04 1.64 1.56 1k74E1 LEU 693 HG 0.02 0.13 0.10 -0.04 1.64 1.85 1k74E1 LEU 693 HD13 0.01 -0.04 -0.04 -0.04 0.93 0.81 1k74E1 LEU 693 HD23 0.01 0.07 0.02 -0.04 0.89 0.95 1k74E1 LEU 694 H -0.00 0.53 -0.15 -0.55 8.37 8.20 1k74E1 LEU 694 HA -0.01 -0.01 0.36 -0.75 4.35 3.94 1k74E1 LEU 694 HB2 -0.03 0.10 0.15 -0.04 1.64 1.81 1k74E1 LEU 694 HB3 -0.02 -0.04 -0.04 -0.04 1.64 1.50 1k74E1 LEU 694 HG -0.05 -0.00 0.02 -0.04 1.64 1.56 1k74E1 LEU 694 HD13 -0.13 -0.03 -0.06 -0.04 0.93 0.68 1k74E1 LEU 694 HD23 -0.03 -0.01 0.00 -0.04 0.89 0.81 1k74E1 GLN 695 H 0.03 0.45 -0.22 -0.55 8.47 8.19 1k74E1 GLN 695 HA 0.02 -0.02 0.47 -0.75 4.36 4.07 1k74E1 GLN 695 HB2 0.04 0.08 0.28 -0.04 2.15 2.52 1k74E1 GLN 695 HB3 0.03 -0.09 -0.02 -0.04 2.02 1.90 1k74E1 GLN 695 HG2 0.07 0.00 0.03 -0.04 2.40 2.46 1k74E1 GLN 695 HG3 0.06 -0.09 -0.04 -0.04 2.39 2.28 1k74E1 GLN 695 HE21 0.02 -0.03 0.00 -0.04 6.97 6.92 1k74E1 GLN 695 HE22 0.04 -0.03 -0.01 -0.04 7.69 7.66 1k74E1 GLU 696 H 0.02 0.72 0.08 -0.55 8.60 8.87 1k74E1 GLU 696 HA 0.01 0.14 0.91 -0.75 4.29 4.59 1k74E1 GLU 696 HB2 0.01 -0.08 0.10 -0.04 2.09 2.08 1k74E1 GLU 696 HB3 0.01 -0.06 -0.03 -0.04 1.99 1.87 1k74E1 GLU 696 HG2 0.01 0.01 -0.11 -0.04 2.34 2.21 1k74E1 GLU 696 HG3 0.02 -0.05 -0.19 -0.04 2.34 2.07 1k74E1 GLY 697 H 0.01 0.17 0.11 -0.55 8.43 8.17 1k74E1 GLY 697 HA2 0.00 0.16 0.39 -0.51 4.01 4.06 1k74E1 GLY 697 HA3 0.00 0.08 0.76 -0.51 4.01 4.34 1k74E1 SER 698 H 0.00 0.30 0.15 -0.55 8.46 8.36 1k74E1 SER 698 HA 0.01 0.12 0.77 -0.75 4.49 4.63 1k74E1 SER 698 HB2 0.00 0.02 0.04 -0.04 3.95 3.97 1k74E1 SER 698 HB3 0.01 0.01 -0.08 -0.04 3.93 3.82 1k74E1 PRO 699 HA 0.00 0.09 0.35 -0.51 4.44 4.38 1k74E1 PRO 699 HB2 0.00 0.01 0.01 -0.04 2.28 2.26 1k74E1 PRO 699 HB3 0.00 0.01 0.13 -0.04 2.02 2.12 1k74E1 PRO 699 HG2 0.01 0.04 0.05 -0.04 2.03 2.09 1k74E1 PRO 699 HG3 0.01 0.05 0.03 -0.04 2.03 2.08 1k74E1 PRO 699 HD2 0.01 0.10 0.15 -0.04 3.68 3.89 1k74E1 PRO 699 HD3 0.01 0.16 0.16 -0.04 3.65 3.94 1k74E1 SER 700 H 0.00 0.13 0.05 -0.55 8.46 8.10 1k74E1 SER 700 HA 0.00 0.24 0.51 -0.75 4.49 4.49 1k74E1 SER 700 HB2 0.00 0.03 0.07 -0.04 3.95 4.01 1k74E1 SER 700 HB3 0.00 0.03 0.04 -0.04 3.93 3.96