============================================================================= 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 12 0.900 -12.262 -1.571 9.026 -99.200 -91.000 TYR 17 0.840 -13.516 7.018 9.118 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hu7A10 LYS 1 H -0.01 0.00 0.03 -0.55 8.42 7.89 1hu7A10 LYS 1 HA -0.01 0.04 0.22 -0.75 4.32 3.81 1hu7A10 LYS 1 HB2 -0.01 0.04 0.08 -0.04 1.87 1.94 1hu7A10 LYS 1 HB3 -0.01 -0.28 0.15 -0.04 1.79 1.61 1hu7A10 LYS 1 HG2 -0.01 0.07 -0.19 -0.04 1.46 1.29 1hu7A10 LYS 1 HG3 -0.01 0.05 0.00 -0.04 1.46 1.46 1hu7A10 LYS 1 HD2 -0.01 -0.08 0.03 -0.04 1.69 1.60 1hu7A10 LYS 1 HD3 -0.01 -0.04 -0.04 -0.04 1.68 1.55 1hu7A10 LYS 1 HE2 -0.00 0.05 -0.03 -0.04 2.99 2.96 1hu7A10 LYS 1 HE3 -0.00 0.02 0.00 -0.04 2.99 2.97 1hu7A10 ASN 2 H -0.01 -0.17 0.09 -0.55 8.53 7.90 1hu7A10 ASN 2 HA -0.01 0.27 0.84 -0.75 4.76 5.11 1hu7A10 ASN 2 HB2 -0.01 -0.09 -0.02 -0.04 2.88 2.72 1hu7A10 ASN 2 HB3 -0.01 0.04 -0.03 -0.04 2.79 2.76 1hu7A10 ASN 2 HD21 -0.01 -0.01 -0.03 -0.04 7.03 6.94 1hu7A10 ASN 2 HD22 -0.01 0.02 0.00 -0.04 7.74 7.72 1hu7A10 LEU 3 H -0.01 -0.00 0.15 -0.55 8.37 7.97 1hu7A10 LEU 3 HA -0.01 0.09 0.42 -0.75 4.35 4.10 1hu7A10 LEU 3 HB2 -0.01 0.06 -0.40 -0.04 1.64 1.25 1hu7A10 LEU 3 HB3 -0.01 0.01 0.13 -0.04 1.64 1.72 1hu7A10 LEU 3 HG -0.01 0.02 0.05 -0.04 1.64 1.66 1hu7A10 LEU 3 HD13 -0.01 -0.00 0.07 -0.04 0.93 0.95 1hu7A10 LEU 3 HD23 -0.01 0.06 0.12 -0.04 0.89 1.01 1hu7A10 ARG 4 H -0.01 -0.02 0.15 -0.55 8.46 8.02 1hu7A10 ARG 4 HA -0.00 0.20 0.39 -0.75 4.34 4.18 1hu7A10 ARG 4 HB2 -0.01 -0.01 0.22 -0.04 1.90 2.07 1hu7A10 ARG 4 HB3 -0.01 -0.05 0.22 -0.04 1.80 1.92 1hu7A10 ARG 4 HG2 -0.00 0.10 0.17 -0.04 1.67 1.89 1hu7A10 ARG 4 HG3 -0.00 0.08 0.11 -0.04 1.67 1.81 1hu7A10 ARG 4 HD2 -0.00 0.06 0.08 -0.04 3.22 3.32 1hu7A10 ARG 4 HD3 -0.00 -0.10 0.13 -0.04 3.22 3.21 1hu7A10 ARG 5 H -0.00 0.19 0.17 -0.55 8.46 8.26 1hu7A10 ARG 5 HA -0.00 0.14 0.36 -0.75 4.34 4.09 1hu7A10 ARG 5 HB2 -0.00 -0.01 0.11 -0.04 1.90 1.95 1hu7A10 ARG 5 HB3 -0.00 0.02 0.02 -0.04 1.80 1.80 1hu7A10 ARG 5 HG2 0.00 0.04 0.10 -0.04 1.67 1.77 1hu7A10 ARG 5 HG3 -0.00 -0.00 0.11 -0.04 1.67 1.73 1hu7A10 ARG 5 HD2 0.00 -0.00 0.02 -0.04 3.22 3.20 1hu7A10 ARG 5 HD3 0.00 0.04 0.03 -0.04 3.22 3.26 1hu7A10 ILE 6 H -0.01 -0.06 -0.89 -0.55 8.25 6.74 1hu7A10 ILE 6 HA -0.02 0.01 0.27 -0.75 4.18 3.68 1hu7A10 ILE 6 HB -0.01 0.07 -0.18 -0.04 1.89 1.72 1hu7A10 ILE 6 HG12 -0.02 0.02 -0.02 -0.04 1.49 1.43 1hu7A10 ILE 6 HG13 -0.01 -0.16 -0.08 -0.04 1.21 0.91 1hu7A10 ILE 6 HG23 -0.03 0.00 -0.11 -0.04 0.93 0.76 1hu7A10 ILE 6 HD13 -0.02 0.05 -0.09 -0.04 0.88 0.78 1hu7A10 THR 7 H -0.00 0.55 -0.65 -0.55 8.28 7.63 1hu7A10 THR 7 HA -0.00 -0.01 0.33 -0.75 4.39 3.96 1hu7A10 THR 7 HB 0.00 0.03 0.07 -0.04 4.32 4.38 1hu7A10 THR 7 HG23 0.01 -0.02 -0.08 -0.04 1.22 1.09 1hu7A10 ARG 8 H 0.00 0.91 -0.31 -0.55 8.46 8.51 1hu7A10 ARG 8 HA 0.02 0.06 0.47 -0.75 4.34 4.13 1hu7A10 ARG 8 HB2 0.01 0.10 0.10 -0.04 1.90 2.07 1hu7A10 ARG 8 HB3 0.02 -0.03 -0.03 -0.04 1.80 1.72 1hu7A10 ARG 8 HG2 0.03 -0.01 0.07 -0.04 1.67 1.72 1hu7A10 ARG 8 HG3 0.02 0.00 0.03 -0.04 1.67 1.68 1hu7A10 ARG 8 HD2 0.02 -0.01 -0.02 -0.04 3.22 3.18 1hu7A10 ARG 8 HD3 0.04 -0.01 -0.07 -0.04 3.22 3.14 1hu7A10 LYS 9 H -0.01 0.26 0.10 -0.55 8.42 8.22 1hu7A10 LYS 9 HA -0.02 0.04 0.44 -0.75 4.32 4.03 1hu7A10 LYS 9 HB2 -0.05 0.03 0.16 -0.04 1.87 1.97 1hu7A10 LYS 9 HB3 -0.10 0.01 0.02 -0.04 1.79 1.67 1hu7A10 LYS 9 HG2 -0.11 0.01 0.01 -0.04 1.46 1.32 1hu7A10 LYS 9 HG3 -0.06 -0.04 0.02 -0.04 1.46 1.34 1hu7A10 LYS 9 HD2 -0.13 0.01 -0.00 -0.04 1.69 1.53 1hu7A10 LYS 9 HD3 -0.24 0.03 -0.00 -0.04 1.68 1.42 1hu7A10 LYS 9 HE2 -0.06 -0.05 -0.01 -0.04 2.99 2.83 1hu7A10 LYS 9 HE3 -0.07 0.01 -0.02 -0.04 2.99 2.88 1hu7A10 ILE 10 H -0.00 0.50 -0.37 -0.55 8.25 7.83 1hu7A10 ILE 10 HA -0.01 0.02 0.36 -0.75 4.18 3.80 1hu7A10 ILE 10 HB 0.00 0.22 0.13 -0.04 1.89 2.21 1hu7A10 ILE 10 HG12 -0.01 0.08 -0.30 -0.04 1.49 1.22 1hu7A10 ILE 10 HG13 -0.01 -0.03 -0.18 -0.04 1.21 0.95 1hu7A10 ILE 10 HG23 -0.01 -0.01 -0.05 -0.04 0.93 0.83 1hu7A10 ILE 10 HD13 -0.02 -0.00 -0.07 -0.04 0.88 0.75 1hu7A10 ILE 11 H 0.03 0.49 -0.09 -0.55 8.25 8.14 1hu7A10 ILE 11 HA 0.03 0.03 0.46 -0.75 4.18 3.95 1hu7A10 ILE 11 HB 0.03 -0.04 0.07 -0.04 1.89 1.91 1hu7A10 ILE 11 HG12 0.04 0.11 0.34 -0.04 1.49 1.94 1hu7A10 ILE 11 HG13 0.06 0.06 0.04 -0.04 1.21 1.33 1hu7A10 ILE 11 HG23 0.02 -0.02 0.05 -0.04 0.93 0.94 1hu7A10 ILE 11 HD13 0.02 -0.03 0.02 -0.04 0.88 0.85 1hu7A10 HIS 12 H 0.14 0.43 -0.27 -0.55 8.41 8.16 1hu7A10 HIS 12 HA 0.02 0.03 0.35 -0.75 4.63 4.27 1hu7A10 HIS 12 HB2 0.01 -0.01 0.05 -0.04 3.26 3.27 1hu7A10 HIS 12 HB3 0.01 -0.01 0.24 -0.04 3.20 3.40 1hu7A10 HIS 12 HD2 0.02 -0.03 -0.04 -0.04 6.97 6.87 1hu7A10 HIS 12 HE1 0.06 0.01 -0.09 -0.04 7.75 7.68 1hu7A10 ILE 13 H 0.17 0.78 -0.07 -0.55 8.25 8.58 1hu7A10 ILE 13 HA 0.32 0.01 0.33 -0.75 4.18 4.09 1hu7A10 ILE 13 HB 0.01 0.13 0.18 -0.04 1.89 2.17 1hu7A10 ILE 13 HG12 0.00 0.07 0.14 -0.04 1.49 1.67 1hu7A10 ILE 13 HG13 -0.04 -0.04 0.02 -0.04 1.21 1.10 1hu7A10 ILE 13 HG23 -0.24 -0.01 -0.06 -0.04 0.93 0.58 1hu7A10 ILE 13 HD13 -0.15 -0.03 -0.01 -0.04 0.88 0.66 1hu7A10 ILE 14 H 0.07 0.38 -0.14 -0.55 8.25 8.00 1hu7A10 ILE 14 HA 0.10 0.02 0.23 -0.75 4.18 3.78 1hu7A10 ILE 14 HB 0.04 0.11 0.12 -0.04 1.89 2.11 1hu7A10 ILE 14 HG12 0.03 -0.04 0.03 -0.04 1.49 1.47 1hu7A10 ILE 14 HG13 0.03 0.18 0.15 -0.04 1.21 1.52 1hu7A10 ILE 14 HG23 0.03 -0.00 -0.07 -0.04 0.93 0.85 1hu7A10 ILE 14 HD13 0.02 -0.01 0.01 -0.04 0.88 0.85 1hu7A10 LYS 15 H 0.04 0.58 -0.12 -0.55 8.42 8.36 1hu7A10 LYS 15 HA -0.00 -0.02 0.40 -0.75 4.32 3.94 1hu7A10 LYS 15 HB2 -0.02 0.18 0.16 -0.04 1.87 2.16 1hu7A10 LYS 15 HB3 -0.09 -0.03 0.04 -0.04 1.79 1.66 1hu7A10 LYS 15 HG2 -0.03 -0.03 0.08 -0.04 1.46 1.45 1hu7A10 LYS 15 HG3 -0.01 -0.03 0.06 -0.04 1.46 1.44 1hu7A10 LYS 15 HD2 -0.02 -0.02 -0.02 -0.04 1.69 1.59 1hu7A10 LYS 15 HD3 -0.01 -0.04 0.01 -0.04 1.68 1.59 1hu7A10 LYS 15 HE2 0.00 -0.03 0.01 -0.04 2.99 2.93 1hu7A10 LYS 15 HE3 0.01 0.21 0.00 -0.04 2.99 3.17 1hu7A10 LYS 16 H 0.07 0.35 -0.71 -0.55 8.42 7.58 1hu7A10 LYS 16 HA -0.04 0.10 0.96 -0.75 4.32 4.58 1hu7A10 LYS 16 HB2 -0.03 0.12 -0.12 -0.04 1.87 1.80 1hu7A10 LYS 16 HB3 0.27 -0.08 -0.02 -0.04 1.79 1.92 1hu7A10 LYS 16 HG2 -0.32 -0.02 -0.06 -0.04 1.46 1.02 1hu7A10 LYS 16 HG3 0.18 -0.09 -0.03 -0.04 1.46 1.48 1hu7A10 LYS 16 HD2 0.00 0.03 0.18 -0.04 1.69 1.86 1hu7A10 LYS 16 HD3 -0.05 0.04 0.13 -0.04 1.68 1.76 1hu7A10 LYS 16 HE2 -0.01 -0.02 0.03 -0.04 2.99 2.96 1hu7A10 LYS 16 HE3 0.04 -0.04 0.00 -0.04 2.99 2.96 1hu7A10 TYR 17 H 0.24 2.47 0.63 -0.55 8.29 11.08 1hu7A10 TYR 17 HA 0.02 0.11 0.75 -0.75 4.56 4.69 1hu7A10 TYR 17 HB2 0.04 -0.02 -0.22 -0.04 3.06 2.81 1hu7A10 TYR 17 HB3 0.02 -0.07 0.02 -0.04 2.98 2.91 1hu7A10 TYR 17 HD2 0.04 -0.00 -0.03 -0.04 7.15 7.12 1hu7A10 TYR 17 HE2 0.02 -0.02 -0.01 -0.04 6.85 6.80 1hu7A10 GLY 18 H 0.06 0.28 -0.40 -0.55 8.43 7.82 1hu7A10 GLY 18 HA2 0.05 -0.05 0.17 -0.51 4.01 3.67 1hu7A10 GLY 18 HA3 0.02 -0.00 0.13 -0.51 4.01 3.64