============================================================================= 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 -0.905 -6.540 9.808 -99.200 -91.000 TYR 17 0.840 7.546 -10.633 11.155 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hu5A19 LYS 1 H -0.01 0.00 -0.06 -0.55 8.42 7.79 1hu5A19 LYS 1 HA -0.01 0.08 0.14 -0.75 4.32 3.78 1hu5A19 LYS 1 HB2 -0.01 -0.10 0.14 -0.04 1.87 1.86 1hu5A19 LYS 1 HB3 -0.01 0.06 0.06 -0.04 1.79 1.87 1hu5A19 LYS 1 HG2 -0.01 0.05 0.02 -0.04 1.46 1.48 1hu5A19 LYS 1 HG3 -0.01 -0.01 0.03 -0.04 1.46 1.44 1hu5A19 LYS 1 HD2 -0.00 0.02 0.01 -0.04 1.69 1.67 1hu5A19 LYS 1 HD3 -0.01 0.05 0.01 -0.04 1.68 1.69 1hu5A19 LYS 1 HE2 -0.00 0.05 0.02 -0.04 2.99 3.01 1hu5A19 LYS 1 HE3 -0.00 -0.05 0.03 -0.04 2.99 2.93 1hu5A19 ASN 2 H -0.00 0.15 0.11 -0.55 8.53 8.24 1hu5A19 ASN 2 HA -0.00 0.13 0.36 -0.75 4.76 4.49 1hu5A19 ASN 2 HB2 -0.00 0.07 0.17 -0.04 2.88 3.08 1hu5A19 ASN 2 HB3 -0.00 -0.24 0.17 -0.04 2.79 2.68 1hu5A19 ASN 2 HD21 -0.00 0.01 0.06 -0.04 7.03 7.05 1hu5A19 ASN 2 HD22 -0.00 0.05 0.02 -0.04 7.74 7.76 1hu5A19 LEU 3 H -0.00 -0.28 -0.11 -0.55 8.37 7.43 1hu5A19 LEU 3 HA -0.00 0.13 0.27 -0.75 4.35 3.99 1hu5A19 LEU 3 HB2 -0.00 0.12 -0.46 -0.04 1.64 1.26 1hu5A19 LEU 3 HB3 -0.00 -0.02 -0.07 -0.04 1.64 1.51 1hu5A19 LEU 3 HG -0.00 0.00 0.08 -0.04 1.64 1.68 1hu5A19 LEU 3 HD13 -0.00 -0.04 0.09 -0.04 0.93 0.93 1hu5A19 LEU 3 HD23 -0.00 -0.00 0.15 -0.04 0.89 1.00 1hu5A19 ARG 4 H -0.00 0.01 0.13 -0.55 8.46 8.04 1hu5A19 ARG 4 HA 0.00 0.18 0.43 -0.75 4.34 4.21 1hu5A19 ARG 4 HB2 -0.00 -0.09 0.17 -0.04 1.90 1.94 1hu5A19 ARG 4 HB3 0.00 0.11 0.02 -0.04 1.80 1.89 1hu5A19 ARG 4 HG2 0.00 -0.05 0.07 -0.04 1.67 1.64 1hu5A19 ARG 4 HG3 0.00 0.05 0.07 -0.04 1.67 1.74 1hu5A19 ARG 4 HD2 0.00 0.03 0.02 -0.04 3.22 3.23 1hu5A19 ARG 4 HD3 0.00 0.02 0.01 -0.04 3.22 3.22 1hu5A19 ARG 5 H -0.00 0.07 -0.03 -0.55 8.46 7.94 1hu5A19 ARG 5 HA -0.00 0.14 0.31 -0.75 4.34 4.04 1hu5A19 ARG 5 HB2 -0.01 -0.11 -0.03 -0.04 1.90 1.70 1hu5A19 ARG 5 HB3 -0.02 0.09 0.02 -0.04 1.80 1.86 1hu5A19 ARG 5 HG2 -0.00 0.06 0.04 -0.04 1.67 1.72 1hu5A19 ARG 5 HG3 -0.01 -0.14 0.09 -0.04 1.67 1.57 1hu5A19 ARG 5 HD2 -0.01 0.04 0.04 -0.04 3.22 3.25 1hu5A19 ARG 5 HD3 -0.02 0.04 0.01 -0.04 3.22 3.21 1hu5A19 ILE 6 H -0.00 -0.00 -0.83 -0.55 8.25 6.87 1hu5A19 ILE 6 HA -0.01 0.06 0.44 -0.75 4.18 3.92 1hu5A19 ILE 6 HB -0.00 0.30 0.15 -0.04 1.89 2.30 1hu5A19 ILE 6 HG12 -0.01 -0.03 -0.07 -0.04 1.49 1.34 1hu5A19 ILE 6 HG13 -0.01 -0.19 -0.13 -0.04 1.21 0.84 1hu5A19 ILE 6 HG23 -0.00 -0.00 -0.05 -0.04 0.93 0.83 1hu5A19 ILE 6 HD13 -0.01 0.07 -0.01 -0.04 0.88 0.89 1hu5A19 ILE 7 H 0.00 0.51 0.05 -0.55 8.25 8.27 1hu5A19 ILE 7 HA 0.01 0.02 0.38 -0.75 4.18 3.83 1hu5A19 ILE 7 HB 0.00 0.05 0.24 -0.04 1.89 2.14 1hu5A19 ILE 7 HG12 0.00 -0.00 0.08 -0.04 1.49 1.53 1hu5A19 ILE 7 HG13 0.01 0.00 0.05 -0.04 1.21 1.22 1hu5A19 ILE 7 HG23 0.01 0.01 -0.07 -0.04 0.93 0.84 1hu5A19 ILE 7 HD13 0.01 -0.00 0.10 -0.04 0.88 0.95 1hu5A19 ARG 8 H 0.01 0.20 -0.78 -0.55 8.46 7.34 1hu5A19 ARG 8 HA 0.03 0.14 0.80 -0.75 4.34 4.55 1hu5A19 ARG 8 HB2 0.03 0.06 -0.04 -0.04 1.90 1.90 1hu5A19 ARG 8 HB3 0.03 -0.01 0.07 -0.04 1.80 1.85 1hu5A19 ARG 8 HG2 0.01 -0.03 -0.12 -0.04 1.67 1.50 1hu5A19 ARG 8 HG3 0.01 0.10 0.02 -0.04 1.67 1.76 1hu5A19 ARG 8 HD2 0.01 -0.08 -0.08 -0.04 3.22 3.02 1hu5A19 ARG 8 HD3 0.02 0.02 -0.03 -0.04 3.22 3.19 1hu5A19 LYS 9 H 0.01 0.23 0.07 -0.55 8.42 8.17 1hu5A19 LYS 9 HA 0.02 0.05 0.55 -0.75 4.32 4.18 1hu5A19 LYS 9 HB2 -0.05 -0.04 0.11 -0.04 1.87 1.85 1hu5A19 LYS 9 HB3 -0.02 0.13 0.13 -0.04 1.79 1.99 1hu5A19 LYS 9 HG2 0.00 0.16 0.15 -0.04 1.46 1.73 1hu5A19 LYS 9 HG3 0.01 -0.07 -0.31 -0.04 1.46 1.06 1hu5A19 LYS 9 HD2 -0.02 -0.00 -0.03 -0.04 1.69 1.59 1hu5A19 LYS 9 HD3 -0.01 -0.08 0.00 -0.04 1.68 1.55 1hu5A19 LYS 9 HE2 -0.01 0.02 -0.05 -0.04 2.99 2.91 1hu5A19 LYS 9 HE3 -0.00 -0.01 -0.04 -0.04 2.99 2.90 1hu5A19 ILE 10 H 0.03 0.61 -0.19 -0.55 8.25 8.15 1hu5A19 ILE 10 HA 0.04 0.03 0.45 -0.75 4.18 3.94 1hu5A19 ILE 10 HB 0.02 0.01 -0.01 -0.04 1.89 1.88 1hu5A19 ILE 10 HG12 0.02 -0.06 0.09 -0.04 1.49 1.49 1hu5A19 ILE 10 HG13 0.03 -0.16 -0.07 -0.04 1.21 0.97 1hu5A19 ILE 10 HG23 0.01 0.00 -0.02 -0.04 0.93 0.88 1hu5A19 ILE 10 HD13 0.02 0.01 0.07 -0.04 0.88 0.94 1hu5A19 ILE 11 H 0.05 0.28 -0.12 -0.55 8.25 7.90 1hu5A19 ILE 11 HA 0.03 0.05 0.35 -0.75 4.18 3.86 1hu5A19 ILE 11 HB 0.03 0.01 0.13 -0.04 1.89 2.01 1hu5A19 ILE 11 HG12 0.01 0.00 0.04 -0.04 1.49 1.51 1hu5A19 ILE 11 HG13 0.01 0.01 0.12 -0.04 1.21 1.31 1hu5A19 ILE 11 HG23 0.05 0.04 0.01 -0.04 0.93 0.98 1hu5A19 ILE 11 HD13 0.01 -0.00 0.04 -0.04 0.88 0.89 1hu5A19 HIS 12 H 0.14 0.04 -1.27 -0.55 8.41 6.77 1hu5A19 HIS 12 HA 0.02 0.16 0.79 -0.75 4.63 4.84 1hu5A19 HIS 12 HB2 0.02 0.11 0.07 -0.04 3.26 3.42 1hu5A19 HIS 12 HB3 0.03 0.02 0.27 -0.04 3.20 3.47 1hu5A19 HIS 12 HD2 0.01 0.00 -0.01 -0.04 6.97 6.93 1hu5A19 HIS 12 HE1 0.01 0.02 -0.04 -0.04 7.75 7.69 1hu5A19 ILE 13 H 0.18 1.34 0.38 -0.55 8.25 9.59 1hu5A19 ILE 13 HA 0.28 0.02 0.44 -0.75 4.18 4.17 1hu5A19 ILE 13 HB 0.08 0.04 0.20 -0.04 1.89 2.17 1hu5A19 ILE 13 HG12 0.04 0.06 0.08 -0.04 1.49 1.63 1hu5A19 ILE 13 HG13 0.06 -0.02 0.03 -0.04 1.21 1.24 1hu5A19 ILE 13 HG23 0.07 -0.03 -0.03 -0.04 0.93 0.90 1hu5A19 ILE 13 HD13 0.14 -0.04 0.00 -0.04 0.88 0.95 1hu5A19 ILE 14 H 0.09 0.80 -0.04 -0.55 8.25 8.55 1hu5A19 ILE 14 HA 0.07 -0.08 0.44 -0.75 4.18 3.85 1hu5A19 ILE 14 HB 0.04 0.06 0.03 -0.04 1.89 1.98 1hu5A19 ILE 14 HG12 0.02 -0.03 0.02 -0.04 1.49 1.46 1hu5A19 ILE 14 HG13 0.04 -0.02 0.12 -0.04 1.21 1.30 1hu5A19 ILE 14 HG23 0.03 -0.01 -0.07 -0.04 0.93 0.83 1hu5A19 ILE 14 HD13 0.02 -0.04 -0.12 -0.04 0.88 0.69 1hu5A19 LYS 15 H 0.04 0.13 -0.59 -0.55 8.42 7.44 1hu5A19 LYS 15 HA 0.00 0.05 0.44 -0.75 4.32 4.06 1hu5A19 LYS 15 HB2 -0.03 0.42 0.27 -0.04 1.87 2.49 1hu5A19 LYS 15 HB3 -0.08 -0.04 0.02 -0.04 1.79 1.65 1hu5A19 LYS 15 HG2 -0.01 -0.03 0.01 -0.04 1.46 1.39 1hu5A19 LYS 15 HG3 -0.01 0.00 0.06 -0.04 1.46 1.47 1hu5A19 LYS 15 HD2 -0.05 0.01 -0.01 -0.04 1.69 1.60 1hu5A19 LYS 15 HD3 -0.02 -0.04 0.01 -0.04 1.68 1.58 1hu5A19 LYS 15 HE2 -0.05 0.08 0.04 -0.04 2.99 3.02 1hu5A19 LYS 15 HE3 -0.04 -0.04 0.01 -0.04 2.99 2.87 1hu5A19 LYS 16 H 0.00 1.47 0.19 -0.55 8.42 9.53 1hu5A19 LYS 16 HA -0.06 0.01 0.43 -0.75 4.32 3.95 1hu5A19 LYS 16 HB2 -0.09 -0.00 0.05 -0.04 1.87 1.79 1hu5A19 LYS 16 HB3 0.18 -0.09 -0.01 -0.04 1.79 1.83 1hu5A19 LYS 16 HG2 -0.07 -0.04 0.02 -0.04 1.46 1.34 1hu5A19 LYS 16 HG3 0.14 -0.07 -0.03 -0.04 1.46 1.46 1hu5A19 LYS 16 HD2 -0.12 0.05 -0.13 -0.04 1.69 1.45 1hu5A19 LYS 16 HD3 -0.07 0.05 0.14 -0.04 1.68 1.77 1hu5A19 LYS 16 HE2 -0.03 -0.05 -0.01 -0.04 2.99 2.86 1hu5A19 LYS 16 HE3 -0.10 -0.00 0.01 -0.04 2.99 2.85 1hu5A19 TYR 17 H 0.19 0.62 0.01 -0.55 8.29 8.56 1hu5A19 TYR 17 HA 0.02 0.10 0.80 -0.75 4.56 4.72 1hu5A19 TYR 17 HB2 0.04 -0.09 0.26 -0.04 3.06 3.24 1hu5A19 TYR 17 HB3 0.02 -0.12 0.08 -0.04 2.98 2.92 1hu5A19 TYR 17 HD2 0.02 0.00 -0.02 -0.04 7.15 7.12 1hu5A19 TYR 17 HE2 0.01 -0.03 -0.01 -0.04 6.85 6.78 1hu5A19 GLY 18 H 0.17 0.23 0.17 -0.55 8.43 8.46 1hu5A19 GLY 18 HA2 0.07 -0.09 0.17 -0.51 4.01 3.65 1hu5A19 GLY 18 HA3 0.06 -0.11 0.35 -0.51 4.01 3.81