============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. HIS 1 0.900 14.872 34.309 4.954 -99.200 -91.000 TRP 3 1.040 9.463 33.443 4.117 -99.200 -91.000 TRP6 3 1.020 10.386 35.426 3.218 -99.200 -91.000 TYR 11 0.840 2.076 38.950 -4.403 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mk7A1 HIS 737 HA -0.34 -0.07 0.17 -0.75 4.63 3.64 1mk7A1 HIS 737 HB2 -1.06 -0.02 -0.01 -0.04 3.26 2.13 1mk7A1 HIS 737 HB3 -1.51 -0.03 -0.14 -0.04 3.20 1.48 1mk7A1 HIS 737 HD2 -0.03 -0.00 0.00 -0.04 6.97 6.90 1mk7A1 HIS 737 HE1 -0.18 0.01 -0.00 -0.04 7.75 7.54 1mk7A1 MET 738 H -0.19 0.15 -0.02 -0.55 8.47 7.86 1mk7A1 MET 738 HA -0.01 0.16 0.79 -0.75 4.52 4.71 1mk7A1 MET 738 HB2 -0.05 -0.03 0.21 -0.04 2.15 2.23 1mk7A1 MET 738 HB3 -0.01 0.03 0.11 -0.04 2.03 2.12 1mk7A1 MET 738 HG2 -0.03 0.07 -0.09 -0.04 2.63 2.53 1mk7A1 MET 738 HG3 -0.07 -0.03 -0.02 -0.04 2.56 2.40 1mk7A1 MET 738 HE3 -0.02 -0.01 0.02 -0.04 2.10 2.05 1mk7A1 TRP 739 H 0.16 0.25 -0.18 -0.55 7.97 7.65 1mk7A1 TRP 739 HA 0.00 0.06 0.35 -0.75 4.62 4.28 1mk7A1 TRP 739 HB2 0.00 -0.00 -0.05 -0.04 3.23 3.14 1mk7A1 TRP 739 HB3 -0.02 -0.02 -0.12 -0.04 3.23 3.03 1mk7A1 TRP 739 HD1 0.03 0.06 -0.01 -0.04 7.22 7.26 1mk7A1 TRP 739 HE1 0.07 0.04 -0.01 -0.04 10.20 10.26 1mk7A1 TRP 739 HE3 -0.07 -0.01 -0.01 -0.04 7.59 7.46 1mk7A1 TRP 739 HZ2 -0.03 0.02 -0.02 -0.04 7.44 7.37 1mk7A1 TRP 739 HZ3 -0.14 -0.00 -0.02 -0.04 7.13 6.93 1mk7A1 TRP 739 HH2 -0.20 -0.00 -0.02 -0.04 7.19 6.93 1mk7A1 ASP 740 H 0.31 0.22 0.10 -0.55 8.40 8.48 1mk7A1 ASP 740 HA 0.11 0.14 0.79 -0.75 4.63 4.91 1mk7A1 ASP 740 HB2 0.10 -0.05 0.14 -0.04 2.71 2.87 1mk7A1 ASP 740 HB3 0.07 0.08 0.02 -0.04 2.70 2.82 1mk7A1 THR 741 H 0.06 0.15 0.05 -0.55 8.28 8.00 1mk7A1 THR 741 HA -0.01 0.06 0.46 -0.75 4.39 4.15 1mk7A1 THR 741 HB 0.00 0.08 0.09 -0.04 4.32 4.45 1mk7A1 THR 741 HG23 0.02 0.03 -0.09 -0.04 1.22 1.14 1mk7A1 ALA 742 H -0.00 0.09 0.20 -0.55 8.40 8.14 1mk7A1 ALA 742 HA 0.03 0.23 0.64 -0.75 4.34 4.49 1mk7A1 ALA 742 HB3 0.04 -0.00 0.08 -0.04 1.41 1.49 1mk7A1 ASN 743 H 0.02 -0.04 -0.13 -0.55 8.53 7.83 1mk7A1 ASN 743 HA 0.02 0.01 0.23 -0.75 4.76 4.27 1mk7A1 ASN 743 HB2 0.02 0.16 -0.32 -0.04 2.88 2.70 1mk7A1 ASN 743 HB3 0.02 0.01 0.21 -0.04 2.79 2.98 1mk7A1 ASN 743 HD21 0.02 -0.00 -0.06 -0.04 7.03 6.94 1mk7A1 ASN 743 HD22 0.02 0.06 -0.14 -0.04 7.74 7.64 1mk7A1 ASN 744 H 0.08 -0.01 -0.11 -0.55 8.53 7.94 1mk7A1 ASN 744 HA 0.02 0.28 0.62 -0.75 4.76 4.93 1mk7A1 ASN 744 HB2 0.12 0.05 0.02 -0.04 2.88 3.03 1mk7A1 ASN 744 HB3 0.27 -0.10 0.13 -0.04 2.79 3.06 1mk7A1 ASN 744 HD21 -0.02 0.05 0.01 -0.04 7.03 7.02 1mk7A1 ASN 744 HD22 0.13 0.02 0.01 -0.04 7.74 7.86 1mk7A1 PRO 745 HA -0.01 0.00 0.36 -0.51 4.44 4.28 1mk7A1 PRO 745 HB2 -0.05 0.04 0.01 -0.04 2.28 2.25 1mk7A1 PRO 745 HB3 -0.03 0.08 0.07 -0.04 2.02 2.10 1mk7A1 PRO 745 HG2 -0.02 0.06 0.09 -0.04 2.03 2.12 1mk7A1 PRO 745 HG3 -0.01 0.09 0.07 -0.04 2.03 2.15 1mk7A1 PRO 745 HD2 -0.03 0.06 0.23 -0.04 3.68 3.90 1mk7A1 PRO 745 HD3 -0.00 0.42 0.39 -0.04 3.65 4.42 1mk7A1 LEU 746 H -0.15 0.08 -0.33 -0.55 8.37 7.43 1mk7A1 LEU 746 HA -0.18 0.12 0.35 -0.75 4.35 3.89 1mk7A1 LEU 746 HB2 -0.28 -0.00 0.07 -0.04 1.64 1.38 1mk7A1 LEU 746 HB3 -0.77 -0.06 -0.01 -0.04 1.64 0.76 1mk7A1 LEU 746 HG -0.53 0.05 -0.10 -0.04 1.64 1.02 1mk7A1 LEU 746 HD13 -0.17 0.01 0.02 -0.04 0.93 0.76 1mk7A1 LEU 746 HD23 -0.58 -0.00 -0.03 -0.04 0.89 0.23 1mk7A1 TYR 747 H -0.11 0.21 -0.26 -0.55 8.29 7.58 1mk7A1 TYR 747 HA -0.03 0.22 0.82 -0.75 4.56 4.82 1mk7A1 TYR 747 HB2 -0.05 -0.03 0.05 -0.04 3.06 3.00 1mk7A1 TYR 747 HB3 -0.05 0.02 0.04 -0.04 2.98 2.94 1mk7A1 TYR 747 HD2 -0.04 0.00 -0.01 -0.04 7.15 7.06 1mk7A1 TYR 747 HE2 -0.04 0.01 -0.03 -0.04 6.85 6.75 1mk7A1 LYS 748 H 0.06 0.42 0.07 -0.55 8.42 8.41 1mk7A1 LYS 748 HA 0.04 0.14 0.58 -0.75 4.32 4.32 1mk7A1 LYS 748 HB2 0.02 -0.02 -0.23 -0.04 1.87 1.60 1mk7A1 LYS 748 HB3 0.02 0.02 -0.10 -0.04 1.79 1.68 1mk7A1 LYS 748 HG2 0.06 -0.05 -0.06 -0.04 1.46 1.38 1mk7A1 LYS 748 HG3 0.03 -0.10 -0.14 -0.04 1.46 1.21 1mk7A1 LYS 748 HD2 0.01 0.05 -0.01 -0.04 1.69 1.69 1mk7A1 LYS 748 HD3 0.02 0.08 -0.06 -0.04 1.68 1.68 1mk7A1 LYS 748 HE2 -0.00 -0.07 -0.01 -0.04 2.99 2.87 1mk7A1 LYS 748 HE3 0.01 -0.06 0.00 -0.04 2.99 2.90 1mk7A1 GLU 749 H -0.01 0.49 -0.10 -0.55 8.60 8.43 1mk7A1 GLU 749 HA -0.00 0.27 0.82 -0.75 4.29 4.62 1mk7A1 GLU 749 HB2 -0.01 -0.00 0.06 -0.04 2.09 2.10 1mk7A1 GLU 749 HB3 -0.01 0.00 0.04 -0.04 1.99 1.98 1mk7A1 GLU 749 HG2 -0.00 0.04 -0.09 -0.04 2.34 2.24 1mk7A1 GLU 749 HG3 0.00 -0.07 -0.56 -0.04 2.34 1.67