============================================================================= 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 -5.975 13.876 -5.456 -99.200 -91.000 TYR 17 0.840 -11.727 7.833 -7.692 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hu7A15 LYS 1 H -0.01 0.00 -0.11 -0.55 8.42 7.75 1hu7A15 LYS 1 HA -0.01 0.01 0.21 -0.75 4.32 3.78 1hu7A15 LYS 1 HB2 -0.02 -0.10 0.09 -0.04 1.87 1.81 1hu7A15 LYS 1 HB3 -0.02 0.03 -0.03 -0.04 1.79 1.73 1hu7A15 LYS 1 HG2 -0.01 0.02 0.04 -0.04 1.46 1.47 1hu7A15 LYS 1 HG3 -0.02 -0.01 0.02 -0.04 1.46 1.42 1hu7A15 LYS 1 HD2 -0.01 0.01 0.00 -0.04 1.69 1.65 1hu7A15 LYS 1 HD3 -0.02 -0.01 -0.01 -0.04 1.68 1.60 1hu7A15 LYS 1 HE2 -0.01 0.01 -0.03 -0.04 2.99 2.91 1hu7A15 LYS 1 HE3 -0.01 0.01 0.02 -0.04 2.99 2.97 1hu7A15 ASN 2 H -0.02 -0.07 0.15 -0.55 8.53 8.04 1hu7A15 ASN 2 HA -0.01 0.27 1.04 -0.75 4.76 5.30 1hu7A15 ASN 2 HB2 -0.02 -0.12 0.12 -0.04 2.88 2.82 1hu7A15 ASN 2 HB3 -0.01 0.14 0.04 -0.04 2.79 2.91 1hu7A15 ASN 2 HD21 -0.01 0.02 0.01 -0.04 7.03 7.01 1hu7A15 ASN 2 HD22 -0.01 0.00 -0.01 -0.04 7.74 7.68 1hu7A15 LEU 3 H -0.02 -0.10 0.15 -0.55 8.37 7.86 1hu7A15 LEU 3 HA -0.02 -0.08 0.33 -0.75 4.35 3.84 1hu7A15 LEU 3 HB2 -0.01 0.07 -0.42 -0.04 1.64 1.23 1hu7A15 LEU 3 HB3 -0.01 0.02 0.11 -0.04 1.64 1.72 1hu7A15 LEU 3 HG -0.01 0.09 -0.01 -0.04 1.64 1.67 1hu7A15 LEU 3 HD13 -0.01 -0.04 0.07 -0.04 0.93 0.90 1hu7A15 LEU 3 HD23 -0.01 -0.02 0.01 -0.04 0.89 0.83 1hu7A15 ARG 4 H -0.01 0.03 0.15 -0.55 8.46 8.08 1hu7A15 ARG 4 HA -0.01 0.01 0.44 -0.75 4.34 4.03 1hu7A15 ARG 4 HB2 -0.01 0.15 0.56 -0.04 1.90 2.56 1hu7A15 ARG 4 HB3 -0.01 -0.02 0.15 -0.04 1.80 1.88 1hu7A15 ARG 4 HG2 -0.01 -0.26 -0.48 -0.04 1.67 0.88 1hu7A15 ARG 4 HG3 -0.01 0.43 -0.16 -0.04 1.67 1.90 1hu7A15 ARG 4 HD2 -0.01 -0.05 0.02 -0.04 3.22 3.14 1hu7A15 ARG 4 HD3 -0.01 -0.03 -0.02 -0.04 3.22 3.12 1hu7A15 ARG 5 H -0.01 0.13 0.14 -0.55 8.46 8.17 1hu7A15 ARG 5 HA -0.00 0.07 0.39 -0.75 4.34 4.04 1hu7A15 ARG 5 HB2 -0.01 0.09 -0.34 -0.04 1.90 1.61 1hu7A15 ARG 5 HB3 -0.01 0.10 0.21 -0.04 1.80 2.06 1hu7A15 ARG 5 HG2 -0.00 0.01 0.04 -0.04 1.67 1.69 1hu7A15 ARG 5 HG3 -0.00 0.07 0.02 -0.04 1.67 1.72 1hu7A15 ARG 5 HD2 -0.00 -0.07 0.02 -0.04 3.22 3.13 1hu7A15 ARG 5 HD3 0.00 -0.10 0.19 -0.04 3.22 3.27 1hu7A15 ILE 6 H -0.01 0.19 -0.98 -0.55 8.25 6.90 1hu7A15 ILE 6 HA -0.02 0.11 0.26 -0.75 4.18 3.78 1hu7A15 ILE 6 HB -0.02 -0.09 -0.01 -0.04 1.89 1.73 1hu7A15 ILE 6 HG12 -0.03 0.13 -0.07 -0.04 1.49 1.48 1hu7A15 ILE 6 HG13 -0.02 -0.02 -0.31 -0.04 1.21 0.82 1hu7A15 ILE 6 HG23 -0.03 0.02 -0.11 -0.04 0.93 0.77 1hu7A15 ILE 6 HD13 -0.03 0.02 0.07 -0.04 0.88 0.90 1hu7A15 THR 7 H -0.01 -0.06 -0.78 -0.55 8.28 6.88 1hu7A15 THR 7 HA -0.00 0.02 0.31 -0.75 4.39 3.97 1hu7A15 THR 7 HB -0.00 -0.06 0.03 -0.04 4.32 4.25 1hu7A15 THR 7 HG23 0.00 0.02 -0.10 -0.04 1.22 1.11 1hu7A15 ARG 8 H -0.00 0.89 -0.33 -0.55 8.46 8.46 1hu7A15 ARG 8 HA 0.02 0.06 0.46 -0.75 4.34 4.13 1hu7A15 ARG 8 HB2 0.01 0.09 0.11 -0.04 1.90 2.06 1hu7A15 ARG 8 HB3 0.01 -0.02 -0.00 -0.04 1.80 1.75 1hu7A15 ARG 8 HG2 0.02 -0.01 0.05 -0.04 1.67 1.70 1hu7A15 ARG 8 HG3 0.02 0.02 0.01 -0.04 1.67 1.67 1hu7A15 ARG 8 HD2 0.05 0.01 -0.11 -0.04 3.22 3.13 1hu7A15 ARG 8 HD3 0.07 -0.07 -0.10 -0.04 3.22 3.07 1hu7A15 LYS 9 H -0.02 0.28 0.10 -0.55 8.42 8.22 1hu7A15 LYS 9 HA -0.04 0.05 0.45 -0.75 4.32 4.03 1hu7A15 LYS 9 HB2 -0.06 0.02 0.17 -0.04 1.87 1.96 1hu7A15 LYS 9 HB3 -0.12 -0.00 0.02 -0.04 1.79 1.65 1hu7A15 LYS 9 HG2 -0.13 0.01 0.01 -0.04 1.46 1.31 1hu7A15 LYS 9 HG3 -0.07 -0.00 0.03 -0.04 1.46 1.37 1hu7A15 LYS 9 HD2 -0.15 -0.01 0.01 -0.04 1.69 1.49 1hu7A15 LYS 9 HD3 -0.29 0.02 0.01 -0.04 1.68 1.38 1hu7A15 LYS 9 HE2 -0.08 0.02 -0.01 -0.04 2.99 2.87 1hu7A15 LYS 9 HE3 -0.07 -0.02 -0.00 -0.04 2.99 2.85 1hu7A15 ILE 10 H -0.01 0.44 -0.39 -0.55 8.25 7.74 1hu7A15 ILE 10 HA -0.02 0.03 0.38 -0.75 4.18 3.81 1hu7A15 ILE 10 HB 0.00 0.23 0.14 -0.04 1.89 2.22 1hu7A15 ILE 10 HG12 -0.02 0.11 -0.28 -0.04 1.49 1.26 1hu7A15 ILE 10 HG13 -0.01 -0.10 -0.16 -0.04 1.21 0.90 1hu7A15 ILE 10 HG23 -0.01 -0.00 -0.04 -0.04 0.93 0.84 1hu7A15 ILE 10 HD13 -0.03 0.00 -0.06 -0.04 0.88 0.75 1hu7A15 ILE 11 H 0.03 0.48 -0.07 -0.55 8.25 8.14 1hu7A15 ILE 11 HA 0.03 0.03 0.47 -0.75 4.18 3.96 1hu7A15 ILE 11 HB 0.02 -0.02 0.07 -0.04 1.89 1.92 1hu7A15 ILE 11 HG12 0.03 0.09 0.33 -0.04 1.49 1.90 1hu7A15 ILE 11 HG13 0.06 0.07 0.03 -0.04 1.21 1.33 1hu7A15 ILE 11 HG23 0.01 0.01 0.05 -0.04 0.93 0.96 1hu7A15 ILE 11 HD13 0.02 -0.03 0.02 -0.04 0.88 0.84 1hu7A15 HIS 12 H 0.13 0.43 -0.26 -0.55 8.41 8.16 1hu7A15 HIS 12 HA 0.01 0.05 0.36 -0.75 4.63 4.29 1hu7A15 HIS 12 HB2 0.00 -0.00 0.05 -0.04 3.26 3.28 1hu7A15 HIS 12 HB3 -0.01 -0.02 0.25 -0.04 3.20 3.37 1hu7A15 HIS 12 HD2 0.01 -0.02 -0.04 -0.04 6.97 6.87 1hu7A15 HIS 12 HE1 0.04 0.01 -0.09 -0.04 7.75 7.67 1hu7A15 ILE 13 H 0.14 0.81 -0.02 -0.55 8.25 8.63 1hu7A15 ILE 13 HA 0.22 0.03 0.36 -0.75 4.18 4.04 1hu7A15 ILE 13 HB -0.02 0.11 0.20 -0.04 1.89 2.14 1hu7A15 ILE 13 HG12 -0.05 0.06 0.16 -0.04 1.49 1.62 1hu7A15 ILE 13 HG13 -0.08 -0.05 0.01 -0.04 1.21 1.04 1hu7A15 ILE 13 HG23 -0.31 -0.01 -0.05 -0.04 0.93 0.51 1hu7A15 ILE 13 HD13 -0.23 -0.02 0.00 -0.04 0.88 0.59 1hu7A15 ILE 14 H 0.05 0.45 -0.12 -0.55 8.25 8.08 1hu7A15 ILE 14 HA 0.09 -0.06 0.45 -0.75 4.18 3.91 1hu7A15 ILE 14 HB 0.03 0.14 0.11 -0.04 1.89 2.13 1hu7A15 ILE 14 HG12 0.03 0.31 0.17 -0.04 1.49 1.96 1hu7A15 ILE 14 HG13 0.02 -0.04 0.05 -0.04 1.21 1.21 1hu7A15 ILE 14 HG23 0.03 0.01 0.03 -0.04 0.93 0.96 1hu7A15 ILE 14 HD13 0.03 -0.04 0.04 -0.04 0.88 0.87 1hu7A15 LYS 15 H 0.04 0.53 -0.29 -0.55 8.42 8.14 1hu7A15 LYS 15 HA -0.00 0.01 0.51 -0.75 4.32 4.09 1hu7A15 LYS 15 HB2 -0.01 0.22 0.18 -0.04 1.87 2.21 1hu7A15 LYS 15 HB3 -0.08 -0.05 0.07 -0.04 1.79 1.68 1hu7A15 LYS 15 HG2 -0.02 -0.03 0.08 -0.04 1.46 1.44 1hu7A15 LYS 15 HG3 -0.01 -0.03 0.02 -0.04 1.46 1.41 1hu7A15 LYS 15 HD2 -0.02 -0.03 -0.03 -0.04 1.69 1.57 1hu7A15 LYS 15 HD3 -0.01 -0.04 -0.00 -0.04 1.68 1.59 1hu7A15 LYS 15 HE2 0.01 -0.03 -0.01 -0.04 2.99 2.92 1hu7A15 LYS 15 HE3 0.01 0.23 0.00 -0.04 2.99 3.20 1hu7A15 LYS 16 H 0.08 0.26 -0.50 -0.55 8.42 7.70 1hu7A15 LYS 16 HA -0.01 0.12 0.94 -0.75 4.32 4.61 1hu7A15 LYS 16 HB2 0.01 0.10 -0.15 -0.04 1.87 1.78 1hu7A15 LYS 16 HB3 0.28 -0.08 -0.04 -0.04 1.79 1.91 1hu7A15 LYS 16 HG2 -0.37 -0.01 -0.08 -0.04 1.46 0.96 1hu7A15 LYS 16 HG3 0.15 -0.09 -0.04 -0.04 1.46 1.44 1hu7A15 LYS 16 HD2 0.05 0.03 0.16 -0.04 1.69 1.90 1hu7A15 LYS 16 HD3 -0.04 0.06 0.12 -0.04 1.68 1.78 1hu7A15 LYS 16 HE2 0.01 -0.02 0.01 -0.04 2.99 2.95 1hu7A15 LYS 16 HE3 0.10 -0.04 -0.00 -0.04 2.99 3.01 1hu7A15 TYR 17 H 0.24 2.43 0.60 -0.55 8.29 11.01 1hu7A15 TYR 17 HA 0.02 0.13 0.83 -0.75 4.56 4.78 1hu7A15 TYR 17 HB2 0.04 -0.01 -0.07 -0.04 3.06 2.98 1hu7A15 TYR 17 HB3 0.02 -0.02 -0.12 -0.04 2.98 2.81 1hu7A15 TYR 17 HD2 0.03 0.00 -0.13 -0.04 7.15 7.02 1hu7A15 TYR 17 HE2 0.02 -0.01 -0.02 -0.04 6.85 6.79 1hu7A15 GLY 18 H 0.13 0.04 0.26 -0.55 8.43 8.31 1hu7A15 GLY 18 HA2 0.06 -0.08 0.29 -0.51 4.01 3.77 1hu7A15 GLY 18 HA3 0.04 0.09 0.18 -0.51 4.01 3.80