============================================================================= 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 14 0.840 -0.654 -21.051 44.541 -99.200 -91.000 TYR 19 0.840 8.498 -16.028 48.694 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1htvI1 GLY 901 HA2 0.11 0.07 0.16 -0.51 4.01 3.84 1htvI1 GLY 901 HA3 0.00 -0.04 0.20 -0.51 4.01 3.66 1htvI1 ILE 902 H -0.29 0.19 0.11 -0.55 8.25 7.71 1htvI1 ILE 902 HA -0.30 0.12 0.39 -0.75 4.18 3.63 1htvI1 ILE 902 HB -1.52 0.08 0.12 -0.04 1.89 0.52 1htvI1 ILE 902 HG12 -0.39 0.07 0.00 -0.04 1.49 1.13 1htvI1 ILE 902 HG13 -0.24 -0.05 -0.06 -0.04 1.21 0.82 1htvI1 ILE 902 HG23 -0.27 0.01 -0.02 -0.04 0.93 0.61 1htvI1 ILE 902 HD13 -0.30 0.01 0.00 -0.04 0.88 0.55 1htvI1 VAL 903 H -0.11 0.12 -0.16 -0.55 8.24 7.54 1htvI1 VAL 903 HA -0.07 0.12 0.49 -0.75 4.13 3.91 1htvI1 VAL 903 HB -0.04 0.05 0.06 -0.04 2.12 2.15 1htvI1 VAL 903 HG13 -0.06 0.01 0.02 -0.04 0.97 0.90 1htvI1 VAL 903 HG23 -0.03 0.00 -0.18 -0.04 0.95 0.71 1htvI1 GLU 904 H -0.03 0.21 -0.26 -0.55 8.60 7.98 1htvI1 GLU 904 HA -0.01 0.03 0.49 -0.75 4.29 4.05 1htvI1 GLU 904 HB2 0.00 0.24 0.10 -0.04 2.09 2.39 1htvI1 GLU 904 HB3 0.00 0.01 -0.01 -0.04 1.99 1.95 1htvI1 GLU 904 HG2 0.00 0.04 0.02 -0.04 2.34 2.36 1htvI1 GLU 904 HG3 -0.00 -0.02 0.01 -0.04 2.34 2.29 1htvI1 GLN 905 H -0.02 0.35 -0.23 -0.55 8.47 8.02 1htvI1 GLN 905 HA 0.01 0.09 0.39 -0.75 4.36 4.10 1htvI1 GLN 905 HB2 0.00 0.02 0.07 -0.04 2.15 2.20 1htvI1 GLN 905 HB3 0.04 -0.08 -0.07 -0.04 2.02 1.87 1htvI1 GLN 905 HG2 0.05 -0.03 -0.04 -0.04 2.40 2.34 1htvI1 GLN 905 HG3 0.04 0.23 0.02 -0.04 2.39 2.64 1htvI1 GLN 905 HE21 0.23 -0.02 -0.10 -0.04 6.97 7.04 1htvI1 GLN 905 HE22 0.13 0.10 -0.11 -0.04 7.69 7.77 1htvI1 CYS 906 H -0.04 0.53 -0.07 -0.55 8.50 8.37 1htvI1 CYS 906 HA -0.00 0.12 0.77 -0.75 4.58 4.72 1htvI1 CYS 906 HB2 -0.05 0.08 0.07 -0.04 2.97 3.02 1htvI1 CYS 906 HB3 -0.02 -0.02 0.03 -0.04 2.97 2.92 1htvI1 CYS 907 H -0.03 0.26 0.01 -0.55 8.50 8.19 1htvI1 CYS 907 HA -0.01 0.17 0.91 -0.75 4.58 4.89 1htvI1 CYS 907 HB2 -0.03 -0.09 0.06 -0.04 2.97 2.87 1htvI1 CYS 907 HB3 -0.03 0.13 0.24 -0.04 2.97 3.28 1htvI1 THR 908 H -0.01 0.36 0.19 -0.55 8.28 8.26 1htvI1 THR 908 HA -0.01 0.01 0.48 -0.75 4.39 4.12 1htvI1 THR 908 HB -0.00 0.21 0.21 -0.04 4.32 4.69 1htvI1 THR 908 HG23 -0.00 -0.02 -0.04 -0.04 1.22 1.12 1htvI1 SER 909 H -0.00 0.16 -0.32 -0.55 8.46 7.75 1htvI1 SER 909 HA 0.00 0.13 0.74 -0.75 4.49 4.61 1htvI1 SER 909 HB2 0.01 0.19 0.01 -0.04 3.95 4.12 1htvI1 SER 909 HB3 0.01 -0.14 0.16 -0.04 3.93 3.92 1htvI1 ILE 910 H 0.01 0.10 0.15 -0.55 8.25 7.96 1htvI1 ILE 910 HA 0.01 0.25 0.91 -0.75 4.18 4.59 1htvI1 ILE 910 HB 0.01 -0.07 0.12 -0.04 1.89 1.90 1htvI1 ILE 910 HG12 0.00 -0.05 -0.02 -0.04 1.49 1.39 1htvI1 ILE 910 HG13 0.00 0.12 -0.05 -0.04 1.21 1.24 1htvI1 ILE 910 HG23 0.01 -0.02 -0.09 -0.04 0.93 0.79 1htvI1 ILE 910 HD13 0.00 -0.04 -0.21 -0.04 0.88 0.59 1htvI1 CYS 911 H 0.01 0.19 0.21 -0.55 8.50 8.36 1htvI1 CYS 911 HA 0.03 0.17 0.93 -0.75 4.58 4.96 1htvI1 CYS 911 HB2 0.05 -0.14 0.02 -0.04 2.97 2.86 1htvI1 CYS 911 HB3 0.02 0.18 -0.47 -0.04 2.97 2.66 1htvI1 SER 912 H 0.07 0.07 0.16 -0.55 8.46 8.21 1htvI1 SER 912 HA 0.04 0.27 0.80 -0.75 4.49 4.85 1htvI1 SER 912 HB2 0.06 -0.03 0.18 -0.04 3.95 4.11 1htvI1 SER 912 HB3 0.05 0.14 0.07 -0.04 3.93 4.15 1htvI1 LEU 913 H 0.06 0.21 0.17 -0.55 8.37 8.27 1htvI1 LEU 913 HA 0.04 0.13 0.43 -0.75 4.35 4.19 1htvI1 LEU 913 HB2 0.04 0.06 0.14 -0.04 1.64 1.85 1htvI1 LEU 913 HB3 0.07 -0.04 0.13 -0.04 1.64 1.76 1htvI1 LEU 913 HG 0.04 0.01 -0.16 -0.04 1.64 1.49 1htvI1 LEU 913 HD13 0.02 0.01 0.03 -0.04 0.93 0.95 1htvI1 LEU 913 HD23 0.03 0.02 -0.00 -0.04 0.89 0.89 1htvI1 TYR 914 H 0.18 0.07 -0.11 -0.55 8.29 7.88 1htvI1 TYR 914 HA 0.01 0.11 0.33 -0.75 4.56 4.26 1htvI1 TYR 914 HB2 0.01 0.01 0.09 -0.04 3.06 3.13 1htvI1 TYR 914 HB3 0.01 -0.06 0.04 -0.04 2.98 2.93 1htvI1 TYR 914 HD2 0.01 -0.02 -0.13 -0.04 7.15 6.97 1htvI1 TYR 914 HE2 -0.00 0.02 -0.04 -0.04 6.85 6.79 1htvI1 GLN 915 H 0.18 0.01 -0.33 -0.55 8.47 7.78 1htvI1 GLN 915 HA 0.10 0.09 0.39 -0.75 4.36 4.19 1htvI1 GLN 915 HB2 0.10 0.03 0.14 -0.04 2.15 2.38 1htvI1 GLN 915 HB3 0.12 0.05 -0.06 -0.04 2.02 2.10 1htvI1 GLN 915 HG2 0.14 0.07 0.02 -0.04 2.40 2.59 1htvI1 GLN 915 HG3 0.16 -0.08 0.05 -0.04 2.39 2.48 1htvI1 GLN 915 HE21 0.05 0.14 0.01 -0.04 6.97 7.13 1htvI1 GLN 915 HE22 0.09 0.00 -0.02 -0.04 7.69 7.72 1htvI1 LEU 916 H 0.07 0.46 -0.11 -0.55 8.37 8.24 1htvI1 LEU 916 HA 0.11 0.01 0.39 -0.75 4.35 4.10 1htvI1 LEU 916 HB2 0.04 0.06 0.09 -0.04 1.64 1.78 1htvI1 LEU 916 HB3 0.03 0.09 0.12 -0.04 1.64 1.84 1htvI1 LEU 916 HG 0.02 -0.01 -0.08 -0.04 1.64 1.53 1htvI1 LEU 916 HD13 -0.01 -0.01 0.00 -0.04 0.93 0.88 1htvI1 LEU 916 HD23 0.01 -0.00 -0.04 -0.04 0.89 0.82 1htvI1 GLU 917 H -0.01 0.61 -0.19 -0.55 8.60 8.46 1htvI1 GLU 917 HA -0.01 0.01 0.38 -0.75 4.29 3.91 1htvI1 GLU 917 HB2 -0.14 0.12 0.09 -0.04 2.09 2.12 1htvI1 GLU 917 HB3 -0.10 -0.02 0.03 -0.04 1.99 1.86 1htvI1 GLU 917 HG2 -0.02 -0.02 0.02 -0.04 2.34 2.28 1htvI1 GLU 917 HG3 -0.01 -0.00 0.01 -0.04 2.34 2.30 1htvI1 ASN 918 H -0.06 0.38 -0.60 -0.55 8.53 7.71 1htvI1 ASN 918 HA -0.20 0.03 0.45 -0.75 4.76 4.28 1htvI1 ASN 918 HB2 -0.15 0.05 0.21 -0.04 2.88 2.94 1htvI1 ASN 918 HB3 -0.27 0.01 0.04 -0.04 2.79 2.53 1htvI1 ASN 918 HD21 -0.12 -0.04 0.02 -0.04 7.03 6.85 1htvI1 ASN 918 HD22 -0.12 -0.01 0.02 -0.04 7.74 7.58 1htvI1 TYR 919 H 0.13 0.42 -0.35 -0.55 8.29 7.94 1htvI1 TYR 919 HA -0.03 0.15 0.74 -0.75 4.56 4.68 1htvI1 TYR 919 HB2 -0.02 0.14 0.11 -0.04 3.06 3.25 1htvI1 TYR 919 HB3 -0.02 -0.08 0.15 -0.04 2.98 3.00 1htvI1 TYR 919 HD2 -0.02 0.10 0.04 -0.04 7.15 7.23 1htvI1 TYR 919 HE2 -0.01 -0.01 -0.04 -0.04 6.85 6.75 1htvI1 CYS 920 H -0.01 0.40 -0.33 -0.55 8.50 8.01 1htvI1 CYS 920 HA 0.02 0.00 0.59 -0.75 4.58 4.44 1htvI1 CYS 920 HB2 -0.03 0.13 0.08 -0.04 2.97 3.12 1htvI1 CYS 920 HB3 -0.01 0.02 0.03 -0.04 2.97 2.98 1htvI1 ASN 921 H 0.00 0.04 0.06 -0.55 8.53 8.09 1htvI1 ASN 921 HA -0.02 0.19 0.36 -0.75 4.76 4.54 1htvI1 ASN 921 HB2 0.00 0.03 0.06 -0.04 2.88 2.93 1htvI1 ASN 921 HB3 -0.00 -0.02 0.10 -0.04 2.79 2.83 1htvI1 ASN 921 HD21 -0.00 -0.00 0.02 -0.04 7.03 7.00 1htvI1 ASN 921 HD22 -0.00 -0.02 0.03 -0.04 7.74 7.71