============================================================================= 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 1 0.900 13.723 14.447 -4.092 -99.200 -91.000 HIS 5 0.900 18.028 7.109 -4.481 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n4hB1 HIS 691 HA 0.03 -0.06 0.20 -0.75 4.63 4.04 1n4hB1 HIS 691 HB2 0.07 0.03 0.13 -0.04 3.26 3.44 1n4hB1 HIS 691 HB3 0.04 -0.11 0.07 -0.04 3.20 3.15 1n4hB1 HIS 691 HD2 0.01 -0.02 0.03 -0.04 6.97 6.95 1n4hB1 HIS 691 HE1 0.02 0.03 0.01 -0.04 7.75 7.76 1n4hB1 LYS 692 H 0.02 0.17 0.10 -0.55 8.42 8.16 1n4hB1 LYS 692 HA 0.04 0.13 0.38 -0.75 4.32 4.11 1n4hB1 LYS 692 HB2 -0.01 0.06 0.14 -0.04 1.87 2.03 1n4hB1 LYS 692 HB3 0.01 -0.07 0.14 -0.04 1.79 1.84 1n4hB1 LYS 692 HG2 0.01 -0.01 -0.16 -0.04 1.46 1.26 1n4hB1 LYS 692 HG3 -0.02 0.03 0.03 -0.04 1.46 1.47 1n4hB1 LYS 692 HD2 -0.01 0.01 0.02 -0.04 1.69 1.67 1n4hB1 LYS 692 HD3 -0.00 -0.01 -0.01 -0.04 1.68 1.61 1n4hB1 LYS 692 HE2 -0.02 0.02 -0.01 -0.04 2.99 2.94 1n4hB1 LYS 692 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.94 1n4hB1 ILE 693 H 0.05 0.10 -0.06 -0.55 8.25 7.79 1n4hB1 ILE 693 HA 0.04 0.12 0.40 -0.75 4.18 3.99 1n4hB1 ILE 693 HB 0.05 -0.04 0.09 -0.04 1.89 1.95 1n4hB1 ILE 693 HG12 0.02 0.05 0.02 -0.04 1.49 1.55 1n4hB1 ILE 693 HG13 0.03 -0.09 0.08 -0.04 1.21 1.19 1n4hB1 ILE 693 HG23 0.03 0.02 -0.10 -0.04 0.93 0.84 1n4hB1 ILE 693 HD13 0.02 0.02 0.02 -0.04 0.88 0.90 1n4hB1 LEU 694 H 0.09 0.10 -0.14 -0.55 8.37 7.87 1n4hB1 LEU 694 HA 0.03 0.04 0.37 -0.75 4.35 4.03 1n4hB1 LEU 694 HB2 0.05 -0.04 0.09 -0.04 1.64 1.70 1n4hB1 LEU 694 HB3 0.06 0.11 0.04 -0.04 1.64 1.81 1n4hB1 LEU 694 HG -0.05 0.03 -0.09 -0.04 1.64 1.50 1n4hB1 LEU 694 HD13 -0.01 -0.00 0.03 -0.04 0.93 0.90 1n4hB1 LEU 694 HD23 -0.11 0.01 -0.01 -0.04 0.89 0.75 1n4hB1 HIS 695 H 0.18 0.42 -0.40 -0.55 8.41 8.07 1n4hB1 HIS 695 HA 0.02 0.01 0.36 -0.75 4.63 4.26 1n4hB1 HIS 695 HB2 0.05 0.36 0.15 -0.04 3.26 3.78 1n4hB1 HIS 695 HB3 0.03 0.06 0.07 -0.04 3.20 3.32 1n4hB1 HIS 695 HD2 0.05 0.02 -0.03 -0.04 6.97 6.96 1n4hB1 HIS 695 HE1 0.01 -0.01 -0.02 -0.04 7.75 7.69 1n4hB1 ARG 696 H 0.12 0.45 -0.10 -0.55 8.46 8.38 1n4hB1 ARG 696 HA 0.09 0.04 0.41 -0.75 4.34 4.12 1n4hB1 ARG 696 HB2 0.05 0.02 0.12 -0.04 1.90 2.04 1n4hB1 ARG 696 HB3 0.04 0.06 0.18 -0.04 1.80 2.05 1n4hB1 ARG 696 HG2 0.03 -0.01 -0.19 -0.04 1.67 1.45 1n4hB1 ARG 696 HG3 0.03 -0.01 0.01 -0.04 1.67 1.66 1n4hB1 ARG 696 HD2 0.02 -0.03 -0.02 -0.04 3.22 3.15 1n4hB1 ARG 696 HD3 0.02 -0.01 -0.04 -0.04 3.22 3.14 1n4hB1 LEU 697 H 0.04 0.54 -0.08 -0.55 8.37 8.32 1n4hB1 LEU 697 HA 0.02 0.00 0.42 -0.75 4.35 4.03 1n4hB1 LEU 697 HB2 0.01 0.09 0.13 -0.04 1.64 1.83 1n4hB1 LEU 697 HB3 0.01 -0.03 0.03 -0.04 1.64 1.60 1n4hB1 LEU 697 HG 0.02 0.15 0.02 -0.04 1.64 1.80 1n4hB1 LEU 697 HD13 0.01 -0.02 -0.04 -0.04 0.93 0.84 1n4hB1 LEU 697 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.84 1n4hB1 LEU 698 H -0.00 0.51 -0.18 -0.55 8.37 8.15 1n4hB1 LEU 698 HA -0.02 -0.00 0.39 -0.75 4.35 3.96 1n4hB1 LEU 698 HB2 -0.09 0.15 0.16 -0.04 1.64 1.82 1n4hB1 LEU 698 HB3 -0.08 -0.03 -0.03 -0.04 1.64 1.47 1n4hB1 LEU 698 HG -0.06 0.00 0.04 -0.04 1.64 1.58 1n4hB1 LEU 698 HD13 -0.14 -0.02 -0.02 -0.04 0.93 0.71 1n4hB1 LEU 698 HD23 -0.04 -0.01 0.04 -0.04 0.89 0.83 1n4hB1 GLN 699 H 0.03 0.33 -0.43 -0.55 8.47 7.85 1n4hB1 GLN 699 HA 0.01 0.14 0.83 -0.75 4.36 4.59 1n4hB1 GLN 699 HB2 0.06 0.03 0.04 -0.04 2.15 2.23 1n4hB1 GLN 699 HB3 0.04 -0.07 0.13 -0.04 2.02 2.08 1n4hB1 GLN 699 HG2 0.01 -0.07 -0.19 -0.04 2.40 2.11 1n4hB1 GLN 699 HG3 0.10 0.50 0.11 -0.04 2.39 3.06 1n4hB1 GLN 699 HE21 0.11 -0.05 -0.01 -0.04 6.97 6.98 1n4hB1 GLN 699 HE22 0.05 0.01 -0.01 -0.04 7.69 7.70 1n4hB1 GLU 700 H 0.01 0.31 -0.28 -0.55 8.60 8.10 1n4hB1 GLU 700 HA 0.01 0.03 0.26 -0.75 4.29 3.84 1n4hB1 GLU 700 HB2 0.01 0.07 0.11 -0.04 2.09 2.24 1n4hB1 GLU 700 HB3 0.01 0.06 0.11 -0.04 1.99 2.12 1n4hB1 GLU 700 HG2 0.01 -0.05 0.02 -0.04 2.34 2.28 1n4hB1 GLU 700 HG3 0.01 -0.02 0.05 -0.04 2.34 2.33