============================================================================= 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. TYR 8 0.840 18.263 7.542 6.888 -99.200 -91.000 PHE 16 1.000 13.115 8.150 21.341 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1m45B1 GLN 806 HA 0.00 0.01 0.22 -0.75 4.36 3.84 1m45B1 GLN 806 HB2 -0.00 -0.03 0.01 -0.04 2.15 2.09 1m45B1 GLN 806 HB3 0.00 -0.18 0.06 -0.04 2.02 1.86 1m45B1 GLN 806 HG2 -0.00 0.03 0.07 -0.04 2.40 2.46 1m45B1 GLN 806 HG3 -0.00 0.06 0.05 -0.04 2.39 2.45 1m45B1 GLN 806 HE21 -0.00 0.04 0.02 -0.04 6.97 6.99 1m45B1 GLN 806 HE22 -0.00 0.03 0.03 -0.04 7.69 7.71 1m45B1 ILE 807 H 0.00 0.14 0.14 -0.55 8.25 7.99 1m45B1 ILE 807 HA 0.01 0.19 0.45 -0.75 4.18 4.07 1m45B1 ILE 807 HB 0.01 0.03 0.07 -0.04 1.89 1.96 1m45B1 ILE 807 HG12 0.00 -0.01 0.12 -0.04 1.49 1.56 1m45B1 ILE 807 HG13 0.01 -0.00 -0.04 -0.04 1.21 1.13 1m45B1 ILE 807 HG23 0.00 0.03 0.01 -0.04 0.93 0.93 1m45B1 ILE 807 HD13 0.00 0.02 -0.00 -0.04 0.88 0.86 1m45B1 SER 808 H 0.01 0.09 0.00 -0.55 8.46 8.01 1m45B1 SER 808 HA 0.01 0.09 0.30 -0.75 4.49 4.14 1m45B1 SER 808 HB2 0.00 0.02 0.12 -0.04 3.95 4.05 1m45B1 SER 808 HB3 0.00 0.00 0.06 -0.04 3.93 3.96 1m45B1 GLN 809 H 0.00 0.12 -0.21 -0.55 8.47 7.84 1m45B1 GLN 809 HA 0.01 0.06 0.46 -0.75 4.36 4.13 1m45B1 GLN 809 HB2 -0.01 0.14 0.02 -0.04 2.15 2.27 1m45B1 GLN 809 HB3 -0.03 0.03 -0.01 -0.04 2.02 1.96 1m45B1 GLN 809 HG2 -0.02 0.06 0.01 -0.04 2.40 2.40 1m45B1 GLN 809 HG3 -0.01 -0.02 0.01 -0.04 2.39 2.33 1m45B1 GLN 809 HE21 -0.01 -0.00 0.01 -0.04 6.97 6.93 1m45B1 GLN 809 HE22 -0.01 0.03 0.00 -0.04 7.69 7.67 1m45B1 ALA 810 H 0.02 0.31 -0.22 -0.55 8.40 7.98 1m45B1 ALA 810 HA 0.11 0.03 0.42 -0.75 4.34 4.14 1m45B1 ALA 810 HB3 0.04 0.04 0.13 -0.04 1.41 1.57 1m45B1 ILE 811 H 0.03 0.73 -0.05 -0.55 8.25 8.41 1m45B1 ILE 811 HA 0.02 0.01 0.41 -0.75 4.18 3.87 1m45B1 ILE 811 HB 0.02 0.09 0.16 -0.04 1.89 2.12 1m45B1 ILE 811 HG12 0.01 -0.03 0.03 -0.04 1.49 1.46 1m45B1 ILE 811 HG13 0.02 0.12 0.10 -0.04 1.21 1.40 1m45B1 ILE 811 HG23 0.01 -0.01 -0.09 -0.04 0.93 0.80 1m45B1 ILE 811 HD13 0.01 -0.03 -0.06 -0.04 0.88 0.76 1m45B1 LYS 812 H 0.04 0.59 -0.09 -0.55 8.42 8.40 1m45B1 LYS 812 HA 0.04 0.00 0.45 -0.75 4.32 4.06 1m45B1 LYS 812 HB2 0.04 0.09 0.17 -0.04 1.87 2.14 1m45B1 LYS 812 HB3 0.04 -0.04 0.03 -0.04 1.79 1.79 1m45B1 LYS 812 HG2 0.02 -0.05 0.04 -0.04 1.46 1.44 1m45B1 LYS 812 HG3 0.02 0.22 0.11 -0.04 1.46 1.77 1m45B1 LYS 812 HD2 0.01 -0.03 -0.06 -0.04 1.69 1.58 1m45B1 LYS 812 HD3 0.02 -0.01 -0.01 -0.04 1.68 1.64 1m45B1 LYS 812 HE2 0.01 0.00 -0.02 -0.04 2.99 2.95 1m45B1 LYS 812 HE3 0.01 -0.05 -0.07 -0.04 2.99 2.84 1m45B1 TYR 813 H 0.18 0.57 -0.11 -0.55 8.29 8.37 1m45B1 TYR 813 HA 0.00 -0.00 0.46 -0.75 4.56 4.27 1m45B1 TYR 813 HB2 -0.00 0.11 0.17 -0.04 3.06 3.30 1m45B1 TYR 813 HB3 -0.00 0.12 0.17 -0.04 2.98 3.22 1m45B1 TYR 813 HD2 -0.00 -0.01 0.05 -0.04 7.15 7.15 1m45B1 TYR 813 HE2 0.00 -0.00 0.00 -0.04 6.85 6.81 1m45B1 LEU 814 H 0.07 0.58 -0.11 -0.55 8.37 8.37 1m45B1 LEU 814 HA -0.11 -0.00 0.44 -0.75 4.35 3.92 1m45B1 LEU 814 HB2 -0.02 0.02 0.13 -0.04 1.64 1.74 1m45B1 LEU 814 HB3 -0.00 0.14 0.22 -0.04 1.64 1.96 1m45B1 LEU 814 HG -0.04 -0.03 -0.17 -0.04 1.64 1.36 1m45B1 LEU 814 HD13 -0.08 -0.02 0.04 -0.04 0.93 0.83 1m45B1 LEU 814 HD23 -0.03 -0.01 -0.01 -0.04 0.89 0.81 1m45B1 GLN 815 H 0.02 0.69 -0.08 -0.55 8.47 8.56 1m45B1 GLN 815 HA 0.00 -0.04 0.44 -0.75 4.36 4.01 1m45B1 GLN 815 HB2 0.03 0.12 0.19 -0.04 2.15 2.44 1m45B1 GLN 815 HB3 0.02 -0.06 0.06 -0.04 2.02 1.99 1m45B1 GLN 815 HG2 0.01 -0.06 0.04 -0.04 2.40 2.35 1m45B1 GLN 815 HG3 0.01 0.14 0.09 -0.04 2.39 2.59 1m45B1 GLN 815 HE21 0.01 -0.02 -0.03 -0.04 6.97 6.88 1m45B1 GLN 815 HE22 0.01 -0.01 -0.02 -0.04 7.69 7.63 1m45B1 ASN 816 H 0.03 0.56 -0.13 -0.55 8.53 8.45 1m45B1 ASN 816 HA 0.03 0.01 0.46 -0.75 4.76 4.50 1m45B1 ASN 816 HB2 0.04 0.15 0.14 -0.04 2.88 3.16 1m45B1 ASN 816 HB3 0.04 -0.06 0.03 -0.04 2.79 2.76 1m45B1 ASN 816 HD21 0.12 -0.06 -0.04 -0.04 7.03 7.01 1m45B1 ASN 816 HD22 0.22 -0.01 0.06 -0.04 7.74 7.97 1m45B1 ASN 817 H -0.06 0.47 -0.16 -0.55 8.53 8.24 1m45B1 ASN 817 HA -0.02 0.01 0.55 -0.75 4.76 4.54 1m45B1 ASN 817 HB2 -0.13 0.16 0.23 -0.04 2.88 3.10 1m45B1 ASN 817 HB3 -0.08 -0.06 0.07 -0.04 2.79 2.68 1m45B1 ASN 817 HD21 -0.53 -0.07 0.01 -0.04 7.03 6.40 1m45B1 ASN 817 HD22 -0.37 0.43 0.10 -0.04 7.74 7.86 1m45B1 ILE 818 H -0.01 0.53 -0.09 -0.55 8.25 8.12 1m45B1 ILE 818 HA 0.04 -0.01 0.44 -0.75 4.18 3.90 1m45B1 ILE 818 HB 0.00 0.09 0.20 -0.04 1.89 2.14 1m45B1 ILE 818 HG12 -0.09 -0.05 0.02 -0.04 1.49 1.33 1m45B1 ILE 818 HG13 -0.06 0.14 0.03 -0.04 1.21 1.27 1m45B1 ILE 818 HG23 0.04 -0.02 -0.10 -0.04 0.93 0.82 1m45B1 ILE 818 HD13 -0.04 -0.02 -0.07 -0.04 0.88 0.71 1m45B1 LYS 819 H 0.03 0.63 -0.10 -0.55 8.42 8.43 1m45B1 LYS 819 HA 0.05 -0.00 0.44 -0.75 4.32 4.05 1m45B1 LYS 819 HB2 0.03 0.19 0.21 -0.04 1.87 2.25 1m45B1 LYS 819 HB3 0.02 -0.05 0.03 -0.04 1.79 1.75 1m45B1 LYS 819 HG2 0.03 -0.06 0.06 -0.04 1.46 1.44 1m45B1 LYS 819 HG3 0.02 0.19 0.09 -0.04 1.46 1.72 1m45B1 LYS 819 HD2 0.02 0.01 0.02 -0.04 1.69 1.70 1m45B1 LYS 819 HD3 0.02 -0.03 0.02 -0.04 1.68 1.65 1m45B1 LYS 819 HE2 0.02 -0.02 -0.00 -0.04 2.99 2.94 1m45B1 LYS 819 HE3 0.02 0.00 -0.04 -0.04 2.99 2.93 1m45B1 GLY 820 H 0.04 0.43 -0.24 -0.55 8.43 8.11 1m45B1 GLY 820 HA2 0.02 0.01 0.44 -0.51 4.01 3.97 1m45B1 GLY 820 HA3 0.04 0.08 0.32 -0.51 4.01 3.94 1m45B1 PHE 821 H 0.18 0.61 -0.05 -0.55 8.34 8.53 1m45B1 PHE 821 HA -0.01 -0.02 0.40 -0.75 4.62 4.24 1m45B1 PHE 821 HB2 -0.02 0.01 0.13 -0.04 3.15 3.23 1m45B1 PHE 821 HB3 -0.02 0.09 0.22 -0.04 3.06 3.32 1m45B1 PHE 821 HD2 -0.01 0.03 -0.06 -0.04 7.28 7.20 1m45B1 PHE 821 HE2 -0.01 -0.00 -0.03 -0.04 7.38 7.30 1m45B1 PHE 821 HZ -0.01 0.00 -0.02 -0.04 7.32 7.26 1m45B1 ILE 822 H 0.15 0.68 -0.13 -0.55 8.25 8.41 1m45B1 ILE 822 HA -0.05 -0.01 0.37 -0.75 4.18 3.74 1m45B1 ILE 822 HB 0.05 0.13 0.20 -0.04 1.89 2.22 1m45B1 ILE 822 HG12 0.12 -0.06 0.04 -0.04 1.49 1.55 1m45B1 ILE 822 HG13 0.20 0.15 0.10 -0.04 1.21 1.63 1m45B1 ILE 822 HG23 0.01 -0.02 -0.11 -0.04 0.93 0.76 1m45B1 ILE 822 HD13 0.06 -0.03 -0.04 -0.04 0.88 0.83 1m45B1 ILE 823 H -0.01 0.55 -0.13 -0.55 8.25 8.10 1m45B1 ILE 823 HA -0.04 0.01 0.45 -0.75 4.18 3.85 1m45B1 ILE 823 HB -0.01 0.12 0.19 -0.04 1.89 2.15 1m45B1 ILE 823 HG12 0.00 0.20 0.13 -0.04 1.49 1.78 1m45B1 ILE 823 HG13 -0.00 -0.04 0.04 -0.04 1.21 1.17 1m45B1 ILE 823 HG23 -0.02 -0.02 -0.07 -0.04 0.93 0.78 1m45B1 ILE 823 HD13 -0.01 -0.02 -0.01 -0.04 0.88 0.80 1m45B1 ARG 824 H -0.09 0.61 -0.07 -0.55 8.46 8.36 1m45B1 ARG 824 HA -0.07 0.00 0.43 -0.75 4.34 3.95 1m45B1 ARG 824 HB2 -0.12 0.07 0.15 -0.04 1.90 1.96 1m45B1 ARG 824 HB3 -0.09 -0.05 0.05 -0.04 1.80 1.68 1m45B1 ARG 824 HG2 -0.03 -0.05 0.03 -0.04 1.67 1.58 1m45B1 ARG 824 HG3 -0.03 0.14 0.07 -0.04 1.67 1.81 1m45B1 ARG 824 HD2 -0.01 -0.02 -0.00 -0.04 3.22 3.14 1m45B1 ARG 824 HD3 -0.00 -0.03 -0.01 -0.04 3.22 3.13 1m45B1 GLN 825 H -0.32 0.67 -0.11 -0.55 8.47 8.16 1m45B1 GLN 825 HA -0.21 -0.00 0.44 -0.75 4.36 3.83 1m45B1 GLN 825 HB2 -0.32 0.14 0.18 -0.04 2.15 2.11 1m45B1 GLN 825 HB3 -0.22 -0.06 0.04 -0.04 2.02 1.74 1m45B1 GLN 825 HG2 -1.16 0.13 0.09 -0.04 2.40 1.41 1m45B1 GLN 825 HG3 -1.09 -0.06 -0.00 -0.04 2.39 1.20 1m45B1 GLN 825 HE21 -0.07 -0.02 0.01 -0.04 6.97 6.85 1m45B1 GLN 825 HE22 -0.13 0.01 0.01 -0.04 7.69 7.54 1m45B1 ARG 826 H -0.11 0.49 -0.20 -0.55 8.46 8.08 1m45B1 ARG 826 HA -0.05 0.00 0.38 -0.75 4.34 3.91 1m45B1 ARG 826 HB2 -0.05 0.10 0.15 -0.04 1.90 2.06 1m45B1 ARG 826 HB3 -0.04 0.11 0.18 -0.04 1.80 2.00 1m45B1 ARG 826 HG2 -0.03 -0.01 -0.11 -0.04 1.67 1.48 1m45B1 ARG 826 HG3 -0.03 -0.03 0.03 -0.04 1.67 1.60 1m45B1 ARG 826 HD2 -0.02 0.00 -0.01 -0.04 3.22 3.15 1m45B1 ARG 826 HD3 -0.01 -0.03 -0.02 -0.04 3.22 3.11 1m45B1 VAL 827 H -0.06 0.59 -0.07 -0.55 8.24 8.15 1m45B1 VAL 827 HA -0.03 0.00 0.41 -0.75 4.13 3.76 1m45B1 VAL 827 HB -0.04 0.10 0.17 -0.04 2.12 2.31 1m45B1 VAL 827 HG13 -0.03 -0.01 -0.12 -0.04 0.97 0.77 1m45B1 VAL 827 HG23 -0.03 0.02 0.05 -0.04 0.95 0.95 1m45B1 ASN 828 H -0.06 0.48 -0.19 -0.55 8.53 8.21 1m45B1 ASN 828 HA -0.03 -0.02 0.42 -0.75 4.76 4.37 1m45B1 ASN 828 HB2 -0.06 0.01 0.14 -0.04 2.88 2.93 1m45B1 ASN 828 HB3 -0.07 0.14 0.18 -0.04 2.79 3.00 1m45B1 ASN 828 HD21 -0.03 -0.05 -0.03 -0.04 7.03 6.88 1m45B1 ASN 828 HD22 -0.05 0.00 -0.01 -0.04 7.74 7.65 1m45B1 ASP 829 H -0.05 0.51 -0.16 -0.55 8.40 8.16 1m45B1 ASP 829 HA -0.03 -0.01 0.34 -0.75 4.63 4.18 1m45B1 ASP 829 HB2 -0.04 0.08 0.15 -0.04 2.71 2.86 1m45B1 ASP 829 HB3 -0.02 -0.07 0.04 -0.04 2.70 2.61 1m45B1 GLU 830 H -0.03 0.41 -0.40 -0.55 8.60 8.03 1m45B1 GLU 830 HA -0.02 0.02 0.33 -0.75 4.29 3.88 1m45B1 GLU 830 HB2 -0.02 0.14 0.17 -0.04 2.09 2.33 1m45B1 GLU 830 HB3 -0.01 -0.09 0.08 -0.04 1.99 1.92 1m45B1 GLU 830 HG2 -0.02 -0.07 -0.02 -0.04 2.34 2.20 1m45B1 GLU 830 HG3 -0.02 0.21 0.00 -0.04 2.34 2.49