============================================================================= 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 12.713 3.749 -9.814 -99.200 -91.000 TYR 17 0.840 19.928 -2.004 -7.605 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hu5A17 LYS 1 H -0.01 0.00 0.05 -0.55 8.42 7.90 1hu5A17 LYS 1 HA -0.01 -0.11 0.22 -0.75 4.32 3.67 1hu5A17 LYS 1 HB2 -0.02 -0.00 0.10 -0.04 1.87 1.91 1hu5A17 LYS 1 HB3 -0.02 0.01 0.08 -0.04 1.79 1.82 1hu5A17 LYS 1 HG2 -0.02 0.00 0.02 -0.04 1.46 1.42 1hu5A17 LYS 1 HG3 -0.01 -0.03 0.05 -0.04 1.46 1.42 1hu5A17 LYS 1 HD2 -0.01 -0.00 0.03 -0.04 1.69 1.67 1hu5A17 LYS 1 HD3 -0.02 0.01 0.02 -0.04 1.68 1.66 1hu5A17 LYS 1 HE2 -0.01 0.01 0.01 -0.04 2.99 2.96 1hu5A17 LYS 1 HE3 -0.01 -0.02 0.03 -0.04 2.99 2.94 1hu5A17 ASN 2 H -0.01 0.08 0.11 -0.55 8.53 8.16 1hu5A17 ASN 2 HA -0.01 0.14 0.34 -0.75 4.76 4.48 1hu5A17 ASN 2 HB2 -0.01 -0.01 0.13 -0.04 2.88 2.95 1hu5A17 ASN 2 HB3 -0.01 -0.20 0.20 -0.04 2.79 2.74 1hu5A17 ASN 2 HD21 -0.00 -0.07 0.11 -0.04 7.03 7.02 1hu5A17 ASN 2 HD22 -0.00 0.08 0.06 -0.04 7.74 7.83 1hu5A17 LEU 3 H -0.01 0.18 0.20 -0.55 8.37 8.20 1hu5A17 LEU 3 HA -0.01 0.22 0.63 -0.75 4.35 4.43 1hu5A17 LEU 3 HB2 -0.01 0.00 0.15 -0.04 1.64 1.75 1hu5A17 LEU 3 HB3 -0.01 0.02 0.09 -0.04 1.64 1.70 1hu5A17 LEU 3 HG -0.01 0.04 0.05 -0.04 1.64 1.68 1hu5A17 LEU 3 HD13 -0.01 -0.00 0.06 -0.04 0.93 0.93 1hu5A17 LEU 3 HD23 -0.01 0.03 -0.06 -0.04 0.89 0.82 1hu5A17 ARG 4 H -0.01 0.04 -0.20 -0.55 8.46 7.74 1hu5A17 ARG 4 HA -0.00 0.12 0.37 -0.75 4.34 4.08 1hu5A17 ARG 4 HB2 -0.00 0.09 -0.07 -0.04 1.90 1.89 1hu5A17 ARG 4 HB3 -0.00 0.07 0.08 -0.04 1.80 1.91 1hu5A17 ARG 4 HG2 -0.00 0.03 0.07 -0.04 1.67 1.72 1hu5A17 ARG 4 HG3 -0.01 -0.21 -0.06 -0.04 1.67 1.35 1hu5A17 ARG 4 HD2 -0.00 -0.00 -0.00 -0.04 3.22 3.17 1hu5A17 ARG 4 HD3 -0.00 0.08 -0.05 -0.04 3.22 3.21 1hu5A17 ARG 5 H -0.01 0.14 -0.24 -0.55 8.46 7.80 1hu5A17 ARG 5 HA -0.00 0.09 0.28 -0.75 4.34 3.95 1hu5A17 ARG 5 HB2 -0.02 0.12 -0.08 -0.04 1.90 1.88 1hu5A17 ARG 5 HB3 -0.02 0.05 -0.01 -0.04 1.80 1.78 1hu5A17 ARG 5 HG2 -0.01 0.03 -0.01 -0.04 1.67 1.65 1hu5A17 ARG 5 HG3 -0.01 -0.11 -0.00 -0.04 1.67 1.51 1hu5A17 ARG 5 HD2 -0.02 0.03 -0.02 -0.04 3.22 3.18 1hu5A17 ARG 5 HD3 -0.01 0.05 -0.01 -0.04 3.22 3.20 1hu5A17 ILE 6 H -0.01 0.12 -0.73 -0.55 8.25 7.08 1hu5A17 ILE 6 HA -0.03 0.05 0.46 -0.75 4.18 3.91 1hu5A17 ILE 6 HB -0.01 0.25 0.21 -0.04 1.89 2.30 1hu5A17 ILE 6 HG12 -0.03 -0.03 -0.01 -0.04 1.49 1.39 1hu5A17 ILE 6 HG13 -0.02 0.10 0.12 -0.04 1.21 1.37 1hu5A17 ILE 6 HG23 -0.02 -0.02 -0.04 -0.04 0.93 0.81 1hu5A17 ILE 6 HD13 -0.02 0.01 0.02 -0.04 0.88 0.85 1hu5A17 ILE 7 H -0.01 0.56 0.04 -0.55 8.25 8.29 1hu5A17 ILE 7 HA 0.00 0.00 0.38 -0.75 4.18 3.81 1hu5A17 ILE 7 HB -0.00 0.04 0.22 -0.04 1.89 2.10 1hu5A17 ILE 7 HG12 0.00 -0.02 0.08 -0.04 1.49 1.51 1hu5A17 ILE 7 HG13 0.00 -0.00 0.05 -0.04 1.21 1.21 1hu5A17 ILE 7 HG23 0.00 0.00 -0.07 -0.04 0.93 0.83 1hu5A17 ILE 7 HD13 0.00 -0.01 0.12 -0.04 0.88 0.95 1hu5A17 ARG 8 H 0.00 0.25 -0.88 -0.55 8.46 7.28 1hu5A17 ARG 8 HA 0.02 0.11 0.76 -0.75 4.34 4.48 1hu5A17 ARG 8 HB2 0.03 0.06 -0.04 -0.04 1.90 1.91 1hu5A17 ARG 8 HB3 0.03 -0.03 0.07 -0.04 1.80 1.83 1hu5A17 ARG 8 HG2 0.01 -0.04 -0.11 -0.04 1.67 1.49 1hu5A17 ARG 8 HG3 0.01 0.09 0.04 -0.04 1.67 1.77 1hu5A17 ARG 8 HD2 0.01 -0.07 -0.06 -0.04 3.22 3.05 1hu5A17 ARG 8 HD3 0.02 0.01 -0.03 -0.04 3.22 3.17 1hu5A17 LYS 9 H -0.00 0.51 0.03 -0.55 8.42 8.40 1hu5A17 LYS 9 HA -0.00 0.04 0.52 -0.75 4.32 4.13 1hu5A17 LYS 9 HB2 -0.03 0.10 0.32 -0.04 1.87 2.22 1hu5A17 LYS 9 HB3 -0.06 -0.07 0.10 -0.04 1.79 1.72 1hu5A17 LYS 9 HG2 -0.15 -0.03 0.03 -0.04 1.46 1.27 1hu5A17 LYS 9 HG3 -0.06 0.28 -0.01 -0.04 1.46 1.62 1hu5A17 LYS 9 HD2 -0.05 -0.07 -0.26 -0.04 1.69 1.27 1hu5A17 LYS 9 HD3 -0.05 -0.02 0.01 -0.04 1.68 1.57 1hu5A17 LYS 9 HE2 -0.11 -0.01 -0.00 -0.04 2.99 2.83 1hu5A17 LYS 9 HE3 -0.09 0.00 -0.04 -0.04 2.99 2.81 1hu5A17 ILE 10 H 0.02 0.41 -0.29 -0.55 8.25 7.84 1hu5A17 ILE 10 HA 0.02 0.04 0.44 -0.75 4.18 3.93 1hu5A17 ILE 10 HB 0.02 0.02 0.00 -0.04 1.89 1.89 1hu5A17 ILE 10 HG12 0.01 0.02 0.13 -0.04 1.49 1.61 1hu5A17 ILE 10 HG13 0.02 -0.18 0.00 -0.04 1.21 1.02 1hu5A17 ILE 10 HG23 0.00 0.01 0.01 -0.04 0.93 0.91 1hu5A17 ILE 10 HD13 0.01 0.01 0.06 -0.04 0.88 0.92 1hu5A17 ILE 11 H 0.04 0.26 -0.10 -0.55 8.25 7.89 1hu5A17 ILE 11 HA 0.03 0.05 0.35 -0.75 4.18 3.86 1hu5A17 ILE 11 HB 0.02 -0.00 0.13 -0.04 1.89 2.00 1hu5A17 ILE 11 HG12 0.01 0.01 0.03 -0.04 1.49 1.50 1hu5A17 ILE 11 HG13 0.01 -0.00 0.17 -0.04 1.21 1.35 1hu5A17 ILE 11 HG23 0.04 0.04 0.00 -0.04 0.93 0.98 1hu5A17 ILE 11 HD13 0.01 -0.00 0.03 -0.04 0.88 0.88 1hu5A17 HIS 12 H 0.13 0.05 -1.25 -0.55 8.41 6.79 1hu5A17 HIS 12 HA 0.02 0.15 0.79 -0.75 4.63 4.83 1hu5A17 HIS 12 HB2 0.01 0.10 0.05 -0.04 3.26 3.38 1hu5A17 HIS 12 HB3 0.01 0.03 0.27 -0.04 3.20 3.46 1hu5A17 HIS 12 HD2 0.01 0.00 -0.02 -0.04 6.97 6.92 1hu5A17 HIS 12 HE1 0.04 0.01 -0.04 -0.04 7.75 7.72 1hu5A17 ILE 13 H 0.14 1.34 0.38 -0.55 8.25 9.57 1hu5A17 ILE 13 HA 0.20 0.01 0.45 -0.75 4.18 4.09 1hu5A17 ILE 13 HB 0.02 0.04 0.20 -0.04 1.89 2.11 1hu5A17 ILE 13 HG12 -0.03 0.07 0.08 -0.04 1.49 1.56 1hu5A17 ILE 13 HG13 -0.10 -0.02 0.04 -0.04 1.21 1.08 1hu5A17 ILE 13 HG23 -0.09 -0.01 -0.06 -0.04 0.93 0.73 1hu5A17 ILE 13 HD13 0.02 -0.04 0.01 -0.04 0.88 0.83 1hu5A17 ILE 14 H 0.07 0.81 -0.04 -0.55 8.25 8.55 1hu5A17 ILE 14 HA 0.08 -0.09 0.44 -0.75 4.18 3.86 1hu5A17 ILE 14 HB 0.04 0.06 0.03 -0.04 1.89 1.97 1hu5A17 ILE 14 HG12 0.04 -0.03 0.02 -0.04 1.49 1.47 1hu5A17 ILE 14 HG13 0.04 -0.02 0.12 -0.04 1.21 1.31 1hu5A17 ILE 14 HG23 0.03 -0.00 -0.07 -0.04 0.93 0.85 1hu5A17 ILE 14 HD13 0.02 -0.06 -0.14 -0.04 0.88 0.66 1hu5A17 LYS 15 H 0.04 0.12 -0.59 -0.55 8.42 7.44 1hu5A17 LYS 15 HA 0.01 0.06 0.44 -0.75 4.32 4.08 1hu5A17 LYS 15 HB2 -0.02 0.42 0.27 -0.04 1.87 2.50 1hu5A17 LYS 15 HB3 -0.07 -0.05 0.03 -0.04 1.79 1.66 1hu5A17 LYS 15 HG2 -0.01 -0.02 0.01 -0.04 1.46 1.40 1hu5A17 LYS 15 HG3 -0.01 0.00 0.06 -0.04 1.46 1.47 1hu5A17 LYS 15 HD2 -0.02 -0.05 0.01 -0.04 1.69 1.59 1hu5A17 LYS 15 HD3 -0.04 -0.02 0.02 -0.04 1.68 1.60 1hu5A17 LYS 15 HE2 -0.05 -0.00 -0.06 -0.04 2.99 2.84 1hu5A17 LYS 15 HE3 -0.02 0.05 0.01 -0.04 2.99 2.99 1hu5A17 LYS 16 H 0.03 1.46 0.19 -0.55 8.42 9.53 1hu5A17 LYS 16 HA -0.00 0.01 0.44 -0.75 4.32 4.01 1hu5A17 LYS 16 HB2 -0.04 0.00 0.05 -0.04 1.87 1.85 1hu5A17 LYS 16 HB3 0.28 -0.09 -0.00 -0.04 1.79 1.94 1hu5A17 LYS 16 HG2 -0.00 -0.03 0.02 -0.04 1.46 1.40 1hu5A17 LYS 16 HG3 0.24 -0.07 -0.02 -0.04 1.46 1.56 1hu5A17 LYS 16 HD2 0.10 0.05 -0.13 -0.04 1.69 1.67 1hu5A17 LYS 16 HD3 0.02 0.05 0.14 -0.04 1.68 1.85 1hu5A17 LYS 16 HE2 0.06 -0.03 0.01 -0.04 2.99 2.98 1hu5A17 LYS 16 HE3 0.10 -0.04 -0.02 -0.04 2.99 2.99 1hu5A17 TYR 17 H 0.23 0.65 0.01 -0.55 8.29 8.63 1hu5A17 TYR 17 HA 0.02 0.09 0.80 -0.75 4.56 4.72 1hu5A17 TYR 17 HB2 0.04 -0.07 0.27 -0.04 3.06 3.25 1hu5A17 TYR 17 HB3 0.02 -0.12 0.08 -0.04 2.98 2.91 1hu5A17 TYR 17 HD2 0.03 -0.01 -0.08 -0.04 7.15 7.04 1hu5A17 TYR 17 HE2 0.01 -0.02 -0.02 -0.04 6.85 6.78 1hu5A17 GLY 18 H 0.19 0.25 0.17 -0.55 8.43 8.49 1hu5A17 GLY 18 HA2 0.09 -0.09 0.17 -0.51 4.01 3.66 1hu5A17 GLY 18 HA3 0.07 -0.11 0.35 -0.51 4.01 3.81