============================================================================= 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 -13.037 1.744 0.313 -99.200 -91.000 TYR 17 0.840 -15.805 4.504 -7.418 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hu7A18 LYS 1 H -0.01 0.00 0.11 -0.55 8.42 7.97 1hu7A18 LYS 1 HA -0.01 -0.03 0.19 -0.75 4.32 3.72 1hu7A18 LYS 1 HB2 -0.00 -0.01 0.01 -0.04 1.87 1.82 1hu7A18 LYS 1 HB3 -0.01 -0.08 0.08 -0.04 1.79 1.74 1hu7A18 LYS 1 HG2 -0.01 -0.00 0.05 -0.04 1.46 1.46 1hu7A18 LYS 1 HG3 -0.01 0.01 0.06 -0.04 1.46 1.48 1hu7A18 LYS 1 HD2 -0.00 0.02 0.02 -0.04 1.69 1.68 1hu7A18 LYS 1 HD3 -0.00 -0.01 0.03 -0.04 1.68 1.65 1hu7A18 LYS 1 HE2 -0.00 -0.01 0.00 -0.04 2.99 2.94 1hu7A18 LYS 1 HE3 -0.00 -0.01 0.01 -0.04 2.99 2.95 1hu7A18 ASN 2 H -0.01 0.09 0.08 -0.55 8.53 8.14 1hu7A18 ASN 2 HA -0.01 0.06 0.37 -0.75 4.76 4.43 1hu7A18 ASN 2 HB2 -0.00 0.01 -0.39 -0.04 2.88 2.46 1hu7A18 ASN 2 HB3 -0.01 -0.10 0.10 -0.04 2.79 2.75 1hu7A18 ASN 2 HD21 -0.00 -0.04 -0.02 -0.04 7.03 6.92 1hu7A18 ASN 2 HD22 -0.00 0.07 -0.00 -0.04 7.74 7.76 1hu7A18 LEU 3 H -0.01 0.18 0.07 -0.55 8.37 8.07 1hu7A18 LEU 3 HA -0.01 0.19 0.78 -0.75 4.35 4.55 1hu7A18 LEU 3 HB2 -0.01 -0.02 0.14 -0.04 1.64 1.71 1hu7A18 LEU 3 HB3 -0.01 0.05 0.24 -0.04 1.64 1.88 1hu7A18 LEU 3 HG -0.01 0.03 0.01 -0.04 1.64 1.62 1hu7A18 LEU 3 HD13 -0.02 0.01 -0.01 -0.04 0.93 0.87 1hu7A18 LEU 3 HD23 -0.01 -0.03 -0.28 -0.04 0.89 0.52 1hu7A18 ARG 4 H -0.01 0.27 -0.52 -0.55 8.46 7.66 1hu7A18 ARG 4 HA -0.00 0.28 0.87 -0.75 4.34 4.73 1hu7A18 ARG 4 HB2 -0.00 0.04 0.04 -0.04 1.90 1.94 1hu7A18 ARG 4 HB3 -0.00 0.03 0.19 -0.04 1.80 1.98 1hu7A18 ARG 4 HG2 -0.00 -0.06 0.08 -0.04 1.67 1.65 1hu7A18 ARG 4 HG3 -0.00 0.05 -0.16 -0.04 1.67 1.52 1hu7A18 ARG 4 HD2 -0.00 0.01 0.01 -0.04 3.22 3.20 1hu7A18 ARG 4 HD3 -0.00 0.02 0.02 -0.04 3.22 3.21 1hu7A18 ARG 5 H -0.00 0.22 0.14 -0.55 8.46 8.27 1hu7A18 ARG 5 HA 0.00 0.10 0.35 -0.75 4.34 4.03 1hu7A18 ARG 5 HB2 -0.00 0.06 0.12 -0.04 1.90 2.04 1hu7A18 ARG 5 HB3 0.00 0.01 0.02 -0.04 1.80 1.79 1hu7A18 ARG 5 HG2 0.00 -0.02 0.10 -0.04 1.67 1.70 1hu7A18 ARG 5 HG3 -0.00 0.05 0.07 -0.04 1.67 1.75 1hu7A18 ARG 5 HD2 0.00 -0.01 0.05 -0.04 3.22 3.22 1hu7A18 ARG 5 HD3 0.00 0.01 0.05 -0.04 3.22 3.24 1hu7A18 ILE 6 H -0.01 0.05 -0.79 -0.55 8.25 6.96 1hu7A18 ILE 6 HA -0.01 0.01 0.29 -0.75 4.18 3.71 1hu7A18 ILE 6 HB -0.01 0.09 -0.18 -0.04 1.89 1.75 1hu7A18 ILE 6 HG12 -0.02 -0.03 0.03 -0.04 1.49 1.43 1hu7A18 ILE 6 HG13 -0.01 0.02 0.11 -0.04 1.21 1.28 1hu7A18 ILE 6 HG23 -0.02 -0.02 -0.10 -0.04 0.93 0.75 1hu7A18 ILE 6 HD13 -0.02 0.02 -0.05 -0.04 0.88 0.79 1hu7A18 THR 7 H -0.00 0.57 -0.63 -0.55 8.28 7.67 1hu7A18 THR 7 HA 0.00 -0.01 0.32 -0.75 4.39 3.94 1hu7A18 THR 7 HB 0.00 0.04 0.06 -0.04 4.32 4.38 1hu7A18 THR 7 HG23 0.01 -0.01 -0.13 -0.04 1.22 1.05 1hu7A18 ARG 8 H 0.01 0.89 -0.32 -0.55 8.46 8.48 1hu7A18 ARG 8 HA 0.03 0.05 0.46 -0.75 4.34 4.13 1hu7A18 ARG 8 HB2 0.01 0.10 0.09 -0.04 1.90 2.06 1hu7A18 ARG 8 HB3 0.03 -0.01 -0.06 -0.04 1.80 1.72 1hu7A18 ARG 8 HG2 0.02 0.00 0.01 -0.04 1.67 1.67 1hu7A18 ARG 8 HG3 0.03 -0.01 0.06 -0.04 1.67 1.71 1hu7A18 ARG 8 HD2 0.01 0.06 0.06 -0.04 3.22 3.32 1hu7A18 ARG 8 HD3 0.01 -0.02 0.03 -0.04 3.22 3.20 1hu7A18 LYS 9 H -0.00 0.29 0.11 -0.55 8.42 8.26 1hu7A18 LYS 9 HA -0.02 0.03 0.45 -0.75 4.32 4.03 1hu7A18 LYS 9 HB2 -0.04 0.06 0.17 -0.04 1.87 2.01 1hu7A18 LYS 9 HB3 -0.09 -0.01 0.02 -0.04 1.79 1.67 1hu7A18 LYS 9 HG2 -0.11 -0.01 0.01 -0.04 1.46 1.31 1hu7A18 LYS 9 HG3 -0.06 -0.01 0.03 -0.04 1.46 1.38 1hu7A18 LYS 9 HD2 -0.12 0.01 0.01 -0.04 1.69 1.54 1hu7A18 LYS 9 HD3 -0.26 0.01 0.01 -0.04 1.68 1.40 1hu7A18 LYS 9 HE2 -0.06 -0.01 -0.01 -0.04 2.99 2.87 1hu7A18 LYS 9 HE3 -0.06 0.00 -0.01 -0.04 2.99 2.89 1hu7A18 ILE 10 H 0.01 0.50 -0.38 -0.55 8.25 7.82 1hu7A18 ILE 10 HA -0.00 0.01 0.36 -0.75 4.18 3.80 1hu7A18 ILE 10 HB 0.01 0.23 0.13 -0.04 1.89 2.22 1hu7A18 ILE 10 HG12 -0.01 0.10 -0.30 -0.04 1.49 1.24 1hu7A18 ILE 10 HG13 -0.00 -0.03 -0.18 -0.04 1.21 0.95 1hu7A18 ILE 10 HG23 -0.00 -0.01 -0.04 -0.04 0.93 0.83 1hu7A18 ILE 10 HD13 -0.02 -0.00 -0.07 -0.04 0.88 0.74 1hu7A18 ILE 11 H 0.04 0.50 -0.08 -0.55 8.25 8.16 1hu7A18 ILE 11 HA 0.04 0.03 0.46 -0.75 4.18 3.95 1hu7A18 ILE 11 HB 0.03 -0.03 0.06 -0.04 1.89 1.91 1hu7A18 ILE 11 HG12 0.04 0.11 0.33 -0.04 1.49 1.94 1hu7A18 ILE 11 HG13 0.06 0.06 0.03 -0.04 1.21 1.33 1hu7A18 ILE 11 HG23 0.02 -0.01 0.04 -0.04 0.93 0.94 1hu7A18 ILE 11 HD13 0.02 -0.04 0.02 -0.04 0.88 0.84 1hu7A18 HIS 12 H 0.14 0.44 -0.26 -0.55 8.41 8.18 1hu7A18 HIS 12 HA 0.02 0.04 0.36 -0.75 4.63 4.30 1hu7A18 HIS 12 HB2 0.02 -0.00 0.06 -0.04 3.26 3.29 1hu7A18 HIS 12 HB3 0.02 -0.01 0.25 -0.04 3.20 3.41 1hu7A18 HIS 12 HD2 0.02 -0.02 -0.04 -0.04 6.97 6.88 1hu7A18 HIS 12 HE1 0.06 0.01 -0.09 -0.04 7.75 7.68 1hu7A18 ILE 13 H 0.19 0.84 -0.02 -0.55 8.25 8.70 1hu7A18 ILE 13 HA 0.37 0.01 0.35 -0.75 4.18 4.16 1hu7A18 ILE 13 HB 0.03 0.12 0.18 -0.04 1.89 2.18 1hu7A18 ILE 13 HG12 0.03 0.05 0.15 -0.04 1.49 1.68 1hu7A18 ILE 13 HG13 -0.02 -0.04 -0.01 -0.04 1.21 1.10 1hu7A18 ILE 13 HG23 -0.14 -0.01 -0.07 -0.04 0.93 0.67 1hu7A18 ILE 13 HD13 -0.07 -0.02 -0.01 -0.04 0.88 0.74 1hu7A18 ILE 14 H 0.08 0.44 -0.15 -0.55 8.25 8.07 1hu7A18 ILE 14 HA 0.09 0.02 0.28 -0.75 4.18 3.81 1hu7A18 ILE 14 HB 0.04 0.11 0.08 -0.04 1.89 2.09 1hu7A18 ILE 14 HG12 0.03 0.31 0.15 -0.04 1.49 1.94 1hu7A18 ILE 14 HG13 0.02 -0.05 0.03 -0.04 1.21 1.17 1hu7A18 ILE 14 HG23 0.03 -0.00 -0.02 -0.04 0.93 0.89 1hu7A18 ILE 14 HD13 0.02 -0.03 -0.00 -0.04 0.88 0.82 1hu7A18 LYS 15 H 0.05 0.55 -0.28 -0.55 8.42 8.19 1hu7A18 LYS 15 HA -0.00 0.00 0.50 -0.75 4.32 4.07 1hu7A18 LYS 15 HB2 -0.01 0.24 0.18 -0.04 1.87 2.24 1hu7A18 LYS 15 HB3 -0.08 -0.06 0.07 -0.04 1.79 1.67 1hu7A18 LYS 15 HG2 -0.03 -0.04 0.08 -0.04 1.46 1.44 1hu7A18 LYS 15 HG3 -0.01 -0.03 0.04 -0.04 1.46 1.42 1hu7A18 LYS 15 HD2 -0.01 -0.03 -0.03 -0.04 1.69 1.58 1hu7A18 LYS 15 HD3 -0.01 -0.05 0.00 -0.04 1.68 1.59 1hu7A18 LYS 15 HE2 0.01 -0.03 -0.00 -0.04 2.99 2.92 1hu7A18 LYS 15 HE3 0.02 0.26 0.00 -0.04 2.99 3.23 1hu7A18 LYS 16 H 0.08 0.33 -0.50 -0.55 8.42 7.78 1hu7A18 LYS 16 HA -0.05 0.12 0.97 -0.75 4.32 4.59 1hu7A18 LYS 16 HB2 0.02 0.12 -0.13 -0.04 1.87 1.83 1hu7A18 LYS 16 HB3 0.23 -0.08 -0.03 -0.04 1.79 1.88 1hu7A18 LYS 16 HG2 -0.37 -0.01 -0.06 -0.04 1.46 0.98 1hu7A18 LYS 16 HG3 0.14 -0.08 -0.04 -0.04 1.46 1.44 1hu7A18 LYS 16 HD2 -0.04 0.02 0.18 -0.04 1.69 1.81 1hu7A18 LYS 16 HD3 -0.07 0.05 0.13 -0.04 1.68 1.74 1hu7A18 LYS 16 HE2 0.00 -0.03 0.01 -0.04 2.99 2.93 1hu7A18 LYS 16 HE3 0.03 -0.03 0.00 -0.04 2.99 2.95 1hu7A18 TYR 17 H 0.24 2.58 0.58 -0.55 8.29 11.14 1hu7A18 TYR 17 HA 0.02 0.12 0.77 -0.75 4.56 4.71 1hu7A18 TYR 17 HB2 0.04 0.01 -0.13 -0.04 3.06 2.94 1hu7A18 TYR 17 HB3 0.02 -0.04 -0.00 -0.04 2.98 2.91 1hu7A18 TYR 17 HD2 0.04 -0.01 -0.00 -0.04 7.15 7.14 1hu7A18 TYR 17 HE2 0.02 -0.02 -0.01 -0.04 6.85 6.80 1hu7A18 GLY 18 H 0.06 0.23 -0.39 -0.55 8.43 7.79 1hu7A18 GLY 18 HA2 0.05 -0.03 0.22 -0.51 4.01 3.74 1hu7A18 GLY 18 HA3 0.02 0.02 0.16 -0.51 4.01 3.70