============================================================================= 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 -10.535 -9.382 0.659 -99.200 -91.000 TYR 17 0.840 -12.666 -8.049 9.804 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hu5A11 LYS 1 H -0.01 0.00 0.06 -0.55 8.42 7.92 1hu5A11 LYS 1 HA -0.00 -0.00 0.19 -0.75 4.32 3.74 1hu5A11 LYS 1 HB2 -0.00 -0.01 0.02 -0.04 1.87 1.84 1hu5A11 LYS 1 HB3 -0.00 0.02 0.06 -0.04 1.79 1.83 1hu5A11 LYS 1 HG2 -0.01 -0.08 0.06 -0.04 1.46 1.40 1hu5A11 LYS 1 HG3 -0.01 -0.01 -0.03 -0.04 1.46 1.37 1hu5A11 LYS 1 HD2 -0.01 0.02 0.02 -0.04 1.69 1.69 1hu5A11 LYS 1 HD3 -0.01 -0.00 0.03 -0.04 1.68 1.65 1hu5A11 LYS 1 HE2 -0.01 -0.01 0.00 -0.04 2.99 2.93 1hu5A11 LYS 1 HE3 -0.01 -0.01 -0.00 -0.04 2.99 2.92 1hu5A11 ASN 2 H -0.01 0.29 0.09 -0.55 8.53 8.36 1hu5A11 ASN 2 HA -0.00 0.11 0.44 -0.75 4.76 4.55 1hu5A11 ASN 2 HB2 -0.00 0.22 -0.34 -0.04 2.88 2.71 1hu5A11 ASN 2 HB3 -0.00 -0.21 0.00 -0.04 2.79 2.54 1hu5A11 ASN 2 HD21 -0.00 0.15 0.12 -0.04 7.03 7.25 1hu5A11 ASN 2 HD22 -0.00 0.01 0.08 -0.04 7.74 7.79 1hu5A11 LEU 3 H -0.00 0.27 0.16 -0.55 8.37 8.25 1hu5A11 LEU 3 HA -0.01 0.14 0.55 -0.75 4.35 4.27 1hu5A11 LEU 3 HB2 -0.00 0.04 0.14 -0.04 1.64 1.78 1hu5A11 LEU 3 HB3 -0.00 0.04 0.12 -0.04 1.64 1.75 1hu5A11 LEU 3 HG -0.00 0.06 0.04 -0.04 1.64 1.70 1hu5A11 LEU 3 HD13 -0.01 0.00 0.05 -0.04 0.93 0.94 1hu5A11 LEU 3 HD23 -0.01 -0.02 -0.08 -0.04 0.89 0.74 1hu5A11 ARG 4 H -0.00 0.03 -0.50 -0.55 8.46 7.44 1hu5A11 ARG 4 HA 0.00 0.13 0.40 -0.75 4.34 4.12 1hu5A11 ARG 4 HB2 -0.00 -0.04 0.08 -0.04 1.90 1.90 1hu5A11 ARG 4 HB3 0.00 0.09 -0.04 -0.04 1.80 1.81 1hu5A11 ARG 4 HG2 -0.00 -0.07 0.03 -0.04 1.67 1.58 1hu5A11 ARG 4 HG3 -0.00 0.06 0.04 -0.04 1.67 1.72 1hu5A11 ARG 4 HD2 0.00 0.02 -0.01 -0.04 3.22 3.20 1hu5A11 ARG 4 HD3 0.00 0.01 0.01 -0.04 3.22 3.20 1hu5A11 ARG 5 H -0.00 0.19 -0.07 -0.55 8.46 8.02 1hu5A11 ARG 5 HA -0.00 0.09 0.29 -0.75 4.34 3.96 1hu5A11 ARG 5 HB2 -0.02 0.07 0.02 -0.04 1.90 1.93 1hu5A11 ARG 5 HB3 -0.02 0.05 0.03 -0.04 1.80 1.81 1hu5A11 ARG 5 HG2 -0.00 0.03 0.02 -0.04 1.67 1.67 1hu5A11 ARG 5 HG3 -0.01 -0.07 0.06 -0.04 1.67 1.61 1hu5A11 ARG 5 HD2 -0.01 0.00 0.00 -0.04 3.22 3.17 1hu5A11 ARG 5 HD3 -0.02 0.02 -0.00 -0.04 3.22 3.18 1hu5A11 ILE 6 H -0.01 0.08 -0.80 -0.55 8.25 6.98 1hu5A11 ILE 6 HA -0.01 0.06 0.46 -0.75 4.18 3.93 1hu5A11 ILE 6 HB -0.01 0.25 0.19 -0.04 1.89 2.28 1hu5A11 ILE 6 HG12 -0.02 -0.00 -0.01 -0.04 1.49 1.42 1hu5A11 ILE 6 HG13 -0.01 0.05 0.10 -0.04 1.21 1.31 1hu5A11 ILE 6 HG23 -0.01 -0.00 -0.06 -0.04 0.93 0.82 1hu5A11 ILE 6 HD13 -0.01 0.01 0.01 -0.04 0.88 0.84 1hu5A11 ILE 7 H 0.00 0.55 0.08 -0.55 8.25 8.34 1hu5A11 ILE 7 HA 0.01 0.01 0.40 -0.75 4.18 3.84 1hu5A11 ILE 7 HB 0.00 0.07 0.26 -0.04 1.89 2.18 1hu5A11 ILE 7 HG12 0.00 -0.02 0.09 -0.04 1.49 1.53 1hu5A11 ILE 7 HG13 0.00 -0.00 0.05 -0.04 1.21 1.22 1hu5A11 ILE 7 HG23 0.01 -0.02 -0.05 -0.04 0.93 0.83 1hu5A11 ILE 7 HD13 0.01 -0.00 0.09 -0.04 0.88 0.93 1hu5A11 ARG 8 H 0.01 0.28 -0.57 -0.55 8.46 7.62 1hu5A11 ARG 8 HA 0.03 0.12 0.75 -0.75 4.34 4.48 1hu5A11 ARG 8 HB2 0.03 -0.01 0.07 -0.04 1.90 1.95 1hu5A11 ARG 8 HB3 0.02 -0.01 0.02 -0.04 1.80 1.79 1hu5A11 ARG 8 HG2 0.03 -0.07 -0.04 -0.04 1.67 1.55 1hu5A11 ARG 8 HG3 0.02 0.36 -0.23 -0.04 1.67 1.78 1hu5A11 ARG 8 HD2 0.12 -0.04 -0.27 -0.04 3.22 2.99 1hu5A11 ARG 8 HD3 0.08 -0.04 0.01 -0.04 3.22 3.23 1hu5A11 LYS 9 H 0.01 0.26 -0.15 -0.55 8.42 7.99 1hu5A11 LYS 9 HA 0.02 0.03 0.54 -0.75 4.32 4.15 1hu5A11 LYS 9 HB2 -0.03 0.15 0.12 -0.04 1.87 2.07 1hu5A11 LYS 9 HB3 -0.01 0.02 0.21 -0.04 1.79 1.97 1hu5A11 LYS 9 HG2 -0.06 -0.12 0.17 -0.04 1.46 1.41 1hu5A11 LYS 9 HG3 -0.11 0.01 0.03 -0.04 1.46 1.35 1hu5A11 LYS 9 HD2 -0.02 0.02 -0.03 -0.04 1.69 1.62 1hu5A11 LYS 9 HD3 -0.02 -0.02 0.00 -0.04 1.68 1.61 1hu5A11 LYS 9 HE2 -0.03 0.01 -0.01 -0.04 2.99 2.92 1hu5A11 LYS 9 HE3 -0.05 0.01 -0.02 -0.04 2.99 2.89 1hu5A11 ILE 10 H 0.03 0.49 -0.24 -0.55 8.25 7.98 1hu5A11 ILE 10 HA 0.03 0.03 0.46 -0.75 4.18 3.95 1hu5A11 ILE 10 HB 0.02 0.01 0.01 -0.04 1.89 1.89 1hu5A11 ILE 10 HG12 0.01 0.02 0.16 -0.04 1.49 1.64 1hu5A11 ILE 10 HG13 0.03 -0.17 0.05 -0.04 1.21 1.07 1hu5A11 ILE 10 HG23 0.01 -0.00 0.02 -0.04 0.93 0.91 1hu5A11 ILE 10 HD13 0.02 -0.01 0.07 -0.04 0.88 0.91 1hu5A11 ILE 11 H 0.04 0.26 -0.09 -0.55 8.25 7.91 1hu5A11 ILE 11 HA 0.03 0.05 0.35 -0.75 4.18 3.87 1hu5A11 ILE 11 HB 0.03 0.00 0.15 -0.04 1.89 2.03 1hu5A11 ILE 11 HG12 0.01 0.01 0.06 -0.04 1.49 1.53 1hu5A11 ILE 11 HG13 0.02 -0.00 0.12 -0.04 1.21 1.30 1hu5A11 ILE 11 HG23 0.04 0.06 -0.06 -0.04 0.93 0.93 1hu5A11 ILE 11 HD13 0.01 -0.00 0.03 -0.04 0.88 0.88 1hu5A11 HIS 12 H 0.14 0.05 -1.25 -0.55 8.41 6.81 1hu5A11 HIS 12 HA 0.02 0.14 0.76 -0.75 4.63 4.80 1hu5A11 HIS 12 HB2 0.02 0.10 0.07 -0.04 3.26 3.41 1hu5A11 HIS 12 HB3 0.02 0.05 0.27 -0.04 3.20 3.50 1hu5A11 HIS 12 HD2 0.01 0.00 -0.01 -0.04 6.97 6.93 1hu5A11 HIS 12 HE1 0.02 0.01 -0.04 -0.04 7.75 7.70 1hu5A11 ILE 13 H 0.17 1.26 0.37 -0.55 8.25 9.50 1hu5A11 ILE 13 HA 0.28 0.01 0.45 -0.75 4.18 4.17 1hu5A11 ILE 13 HB 0.07 0.05 0.21 -0.04 1.89 2.18 1hu5A11 ILE 13 HG12 0.04 0.09 0.07 -0.04 1.49 1.65 1hu5A11 ILE 13 HG13 0.03 -0.03 0.04 -0.04 1.21 1.21 1hu5A11 ILE 13 HG23 0.03 -0.02 -0.06 -0.04 0.93 0.84 1hu5A11 ILE 13 HD13 0.14 -0.04 0.01 -0.04 0.88 0.95 1hu5A11 ILE 14 H 0.08 0.82 -0.04 -0.55 8.25 8.56 1hu5A11 ILE 14 HA 0.07 -0.10 0.44 -0.75 4.18 3.84 1hu5A11 ILE 14 HB 0.04 0.04 0.02 -0.04 1.89 1.95 1hu5A11 ILE 14 HG12 0.02 -0.03 0.02 -0.04 1.49 1.46 1hu5A11 ILE 14 HG13 0.04 -0.04 0.10 -0.04 1.21 1.27 1hu5A11 ILE 14 HG23 0.03 0.01 -0.07 -0.04 0.93 0.86 1hu5A11 ILE 14 HD13 0.02 -0.05 -0.14 -0.04 0.88 0.68 1hu5A11 LYS 15 H 0.04 0.13 -0.58 -0.55 8.42 7.46 1hu5A11 LYS 15 HA 0.00 0.08 0.44 -0.75 4.32 4.09 1hu5A11 LYS 15 HB2 -0.03 0.42 0.29 -0.04 1.87 2.52 1hu5A11 LYS 15 HB3 -0.08 -0.05 0.03 -0.04 1.79 1.64 1hu5A11 LYS 15 HG2 -0.01 -0.01 0.02 -0.04 1.46 1.41 1hu5A11 LYS 15 HG3 -0.01 -0.00 0.06 -0.04 1.46 1.47 1hu5A11 LYS 15 HD2 -0.05 0.01 -0.01 -0.04 1.69 1.59 1hu5A11 LYS 15 HD3 -0.02 -0.04 0.01 -0.04 1.68 1.59 1hu5A11 LYS 15 HE2 -0.02 -0.05 0.01 -0.04 2.99 2.89 1hu5A11 LYS 15 HE3 -0.04 0.07 0.04 -0.04 2.99 3.02 1hu5A11 LYS 16 H 0.01 1.45 0.19 -0.55 8.42 9.51 1hu5A11 LYS 16 HA -0.06 0.01 0.44 -0.75 4.32 3.96 1hu5A11 LYS 16 HB2 -0.08 0.01 0.06 -0.04 1.87 1.81 1hu5A11 LYS 16 HB3 0.20 -0.09 0.00 -0.04 1.79 1.86 1hu5A11 LYS 16 HG2 -0.05 -0.03 0.02 -0.04 1.46 1.35 1hu5A11 LYS 16 HG3 0.16 -0.07 -0.02 -0.04 1.46 1.49 1hu5A11 LYS 16 HD2 -0.09 0.05 -0.13 -0.04 1.69 1.47 1hu5A11 LYS 16 HD3 -0.06 0.05 0.15 -0.04 1.68 1.78 1hu5A11 LYS 16 HE2 -0.01 -0.04 0.00 -0.04 2.99 2.91 1hu5A11 LYS 16 HE3 -0.06 -0.03 -0.02 -0.04 2.99 2.84 1hu5A11 TYR 17 H 0.20 0.67 0.02 -0.55 8.29 8.62 1hu5A11 TYR 17 HA 0.02 0.09 0.80 -0.75 4.56 4.72 1hu5A11 TYR 17 HB2 0.04 -0.07 0.27 -0.04 3.06 3.26 1hu5A11 TYR 17 HB3 0.02 -0.13 0.08 -0.04 2.98 2.91 1hu5A11 TYR 17 HD2 0.02 -0.01 -0.03 -0.04 7.15 7.09 1hu5A11 TYR 17 HE2 0.01 -0.03 -0.01 -0.04 6.85 6.78 1hu5A11 GLY 18 H 0.18 0.25 0.17 -0.55 8.43 8.47 1hu5A11 GLY 18 HA2 0.08 -0.09 0.17 -0.51 4.01 3.66 1hu5A11 GLY 18 HA3 0.06 -0.11 0.35 -0.51 4.01 3.81