============================================================================= 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 1.049 -15.338 0.768 -99.200 -91.000 TYR 17 0.840 -10.357 -19.122 -1.540 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hu6A12 LYS 1 H 0.01 0.00 0.14 -0.55 8.42 8.01 1hu6A12 LYS 1 HA 0.01 -0.03 0.23 -0.75 4.32 3.77 1hu6A12 LYS 1 HB2 0.00 -0.01 0.01 -0.04 1.87 1.83 1hu6A12 LYS 1 HB3 0.00 0.02 0.06 -0.04 1.79 1.83 1hu6A12 LYS 1 HG2 0.00 -0.04 0.09 -0.04 1.46 1.47 1hu6A12 LYS 1 HG3 0.00 -0.02 -0.05 -0.04 1.46 1.35 1hu6A12 LYS 1 HD2 0.00 0.00 -0.01 -0.04 1.69 1.64 1hu6A12 LYS 1 HD3 0.00 0.03 0.01 -0.04 1.68 1.68 1hu6A12 LYS 1 HE2 0.00 0.03 0.01 -0.04 2.99 2.99 1hu6A12 LYS 1 HE3 0.00 -0.00 0.02 -0.04 2.99 2.97 1hu6A12 ASN 2 H 0.00 0.03 0.09 -0.55 8.53 8.11 1hu6A12 ASN 2 HA 0.01 0.21 0.78 -0.75 4.76 5.01 1hu6A12 ASN 2 HB2 0.00 0.04 0.11 -0.04 2.88 2.99 1hu6A12 ASN 2 HB3 0.00 -0.05 0.16 -0.04 2.79 2.86 1hu6A12 ASN 2 HD21 0.00 0.01 0.02 -0.04 7.03 7.03 1hu6A12 ASN 2 HD22 0.00 0.05 0.01 -0.04 7.74 7.76 1hu6A12 LEU 3 H 0.01 0.22 0.17 -0.55 8.37 8.22 1hu6A12 LEU 3 HA 0.01 0.05 0.37 -0.75 4.35 4.02 1hu6A12 LEU 3 HB2 0.01 0.14 -0.27 -0.04 1.64 1.47 1hu6A12 LEU 3 HB3 0.00 -0.04 0.19 -0.04 1.64 1.76 1hu6A12 LEU 3 HG 0.00 0.09 -0.01 -0.04 1.64 1.68 1hu6A12 LEU 3 HD13 -0.00 0.01 0.06 -0.04 0.93 0.96 1hu6A12 LEU 3 HD23 0.00 0.00 0.01 -0.04 0.89 0.87 1hu6A12 ARG 4 H 0.01 0.08 -0.82 -0.55 8.46 7.18 1hu6A12 ARG 4 HA 0.02 0.14 0.28 -0.75 4.34 4.02 1hu6A12 ARG 4 HB2 0.02 -0.07 0.04 -0.04 1.90 1.85 1hu6A12 ARG 4 HB3 0.02 0.04 -0.00 -0.04 1.80 1.81 1hu6A12 ARG 4 HG2 0.01 0.03 -0.11 -0.04 1.67 1.56 1hu6A12 ARG 4 HG3 0.01 -0.17 0.05 -0.04 1.67 1.52 1hu6A12 ARG 4 HD2 0.01 -0.07 0.02 -0.04 3.22 3.14 1hu6A12 ARG 4 HD3 0.01 0.00 0.08 -0.04 3.22 3.26 1hu6A12 ARG 5 H 0.02 0.08 -0.20 -0.55 8.46 7.81 1hu6A12 ARG 5 HA 0.07 0.12 0.35 -0.75 4.34 4.14 1hu6A12 ARG 5 HB2 0.03 0.08 -0.02 -0.04 1.90 1.95 1hu6A12 ARG 5 HB3 0.04 0.05 0.05 -0.04 1.80 1.90 1hu6A12 ARG 5 HG2 0.02 0.00 0.02 -0.04 1.67 1.67 1hu6A12 ARG 5 HG3 0.01 -0.24 -0.04 -0.04 1.67 1.36 1hu6A12 ARG 5 HD2 -0.00 0.05 -0.11 -0.04 3.22 3.11 1hu6A12 ARG 5 HD3 0.01 0.06 -0.03 -0.04 3.22 3.21 1hu6A12 ILE 6 H 0.01 -0.01 -0.45 -0.55 8.25 7.25 1hu6A12 ILE 6 HA -0.02 0.14 0.63 -0.75 4.18 4.17 1hu6A12 ILE 6 HB 0.00 0.02 0.18 -0.04 1.89 2.05 1hu6A12 ILE 6 HG12 -0.01 -0.10 -0.10 -0.04 1.49 1.24 1hu6A12 ILE 6 HG13 -0.00 -0.06 0.05 -0.04 1.21 1.15 1hu6A12 ILE 6 HG23 -0.01 0.02 -0.03 -0.04 0.93 0.87 1hu6A12 ILE 6 HD13 -0.01 0.03 -0.00 -0.04 0.88 0.85 1hu6A12 ILE 7 H 0.01 1.46 0.26 -0.55 8.25 9.44 1hu6A12 ILE 7 HA 0.01 0.04 0.42 -0.75 4.18 3.90 1hu6A12 ILE 7 HB 0.02 -0.02 0.12 -0.04 1.89 1.97 1hu6A12 ILE 7 HG12 0.01 -0.08 0.01 -0.04 1.49 1.39 1hu6A12 ILE 7 HG13 0.01 0.05 -0.24 -0.04 1.21 1.00 1hu6A12 ILE 7 HG23 0.02 -0.01 -0.09 -0.04 0.93 0.81 1hu6A12 ILE 7 HD13 0.01 -0.02 -0.05 -0.04 0.88 0.77 1hu6A12 ARG 8 H 0.05 0.77 0.02 -0.55 8.46 8.74 1hu6A12 ARG 8 HA 0.07 0.05 0.44 -0.75 4.34 4.14 1hu6A12 ARG 8 HB2 0.08 -0.10 0.11 -0.04 1.90 1.94 1hu6A12 ARG 8 HB3 0.06 0.04 0.12 -0.04 1.80 1.98 1hu6A12 ARG 8 HG2 0.11 0.03 -0.02 -0.04 1.67 1.74 1hu6A12 ARG 8 HG3 0.23 0.19 -0.30 -0.04 1.67 1.74 1hu6A12 ARG 8 HD2 0.21 0.02 -0.07 -0.04 3.22 3.33 1hu6A12 ARG 8 HD3 0.06 -0.10 -0.09 -0.04 3.22 3.05 1hu6A12 LYS 9 H 0.04 0.08 -0.91 -0.55 8.42 7.07 1hu6A12 LYS 9 HA -0.34 -0.02 0.38 -0.75 4.32 3.59 1hu6A12 LYS 9 HB2 -0.05 -0.06 0.43 -0.04 1.87 2.15 1hu6A12 LYS 9 HB3 -0.11 -0.04 0.07 -0.04 1.79 1.67 1hu6A12 LYS 9 HG2 -0.28 -0.05 0.14 -0.04 1.46 1.23 1hu6A12 LYS 9 HG3 -0.10 -0.16 0.01 -0.04 1.46 1.16 1hu6A12 LYS 9 HD2 -0.16 -0.06 -0.01 -0.04 1.69 1.43 1hu6A12 LYS 9 HD3 -0.27 0.03 -0.04 -0.04 1.68 1.36 1hu6A12 LYS 9 HE2 -0.80 0.01 0.01 -0.04 2.99 2.17 1hu6A12 LYS 9 HE3 -0.48 -0.03 0.01 -0.04 2.99 2.45 1hu6A12 GLY 10 H -0.01 0.41 -0.06 -0.55 8.43 8.23 1hu6A12 GLY 10 HA2 -0.01 0.00 0.30 -0.51 4.01 3.79 1hu6A12 GLY 10 HA3 0.01 -0.00 0.27 -0.51 4.01 3.77 1hu6A12 ILE 11 H 0.06 0.06 -0.85 -0.55 8.25 6.97 1hu6A12 ILE 11 HA 0.05 0.08 0.59 -0.75 4.18 4.15 1hu6A12 ILE 11 HB 0.08 -0.05 0.19 -0.04 1.89 2.06 1hu6A12 ILE 11 HG12 0.04 -0.02 -0.08 -0.04 1.49 1.38 1hu6A12 ILE 11 HG13 0.05 0.24 0.12 -0.04 1.21 1.58 1hu6A12 ILE 11 HG23 0.05 -0.04 -0.01 -0.04 0.93 0.89 1hu6A12 ILE 11 HD13 0.03 -0.03 -0.03 -0.04 0.88 0.80 1hu6A12 HIS 12 H 0.22 1.04 0.28 -0.55 8.41 9.41 1hu6A12 HIS 12 HA 0.03 -0.19 0.38 -0.75 4.63 4.09 1hu6A12 HIS 12 HB2 0.01 0.45 -0.01 -0.04 3.26 3.67 1hu6A12 HIS 12 HB3 0.01 -0.07 0.17 -0.04 3.20 3.27 1hu6A12 HIS 12 HD2 0.01 -0.00 -0.00 -0.04 6.97 6.93 1hu6A12 HIS 12 HE1 0.01 -0.06 -0.04 -0.04 7.75 7.62 1hu6A12 ILE 13 H 0.05 -0.11 -0.03 -0.55 8.25 7.61 1hu6A12 ILE 13 HA 0.06 0.33 1.02 -0.75 4.18 4.83 1hu6A12 ILE 13 HB 0.20 -0.03 -0.06 -0.04 1.89 1.96 1hu6A12 ILE 13 HG12 0.07 0.36 -0.42 -0.04 1.49 1.46 1hu6A12 ILE 13 HG13 0.07 -0.20 -0.05 -0.04 1.21 0.99 1hu6A12 ILE 13 HG23 0.05 0.04 0.03 -0.04 0.93 1.02 1hu6A12 ILE 13 HD13 0.07 0.01 -0.03 -0.04 0.88 0.89 1hu6A12 ILE 14 H 0.07 0.06 0.12 -0.55 8.25 7.95 1hu6A12 ILE 14 HA 0.20 0.11 0.30 -0.75 4.18 4.03 1hu6A12 ILE 14 HB -0.02 -0.02 0.05 -0.04 1.89 1.86 1hu6A12 ILE 14 HG12 0.02 -0.07 0.08 -0.04 1.49 1.48 1hu6A12 ILE 14 HG13 -0.02 0.02 0.05 -0.04 1.21 1.22 1hu6A12 ILE 14 HG23 -0.04 0.02 -0.00 -0.04 0.93 0.87 1hu6A12 ILE 14 HD13 -0.12 0.02 0.01 -0.04 0.88 0.75 1hu6A12 LYS 15 H -0.00 -0.08 -0.85 -0.55 8.42 6.93 1hu6A12 LYS 15 HA -0.01 0.15 0.57 -0.75 4.32 4.28 1hu6A12 LYS 15 HB2 -0.10 0.01 0.02 -0.04 1.87 1.77 1hu6A12 LYS 15 HB3 -0.22 -0.12 -0.06 -0.04 1.79 1.35 1hu6A12 LYS 15 HG2 0.02 0.09 -0.20 -0.04 1.46 1.33 1hu6A12 LYS 15 HG3 0.01 0.09 -0.65 -0.04 1.46 0.87 1hu6A12 LYS 15 HD2 0.01 -0.05 -0.04 -0.04 1.69 1.57 1hu6A12 LYS 15 HD3 0.14 0.04 -0.07 -0.04 1.68 1.75 1hu6A12 LYS 15 HE2 0.04 -0.01 -0.04 -0.04 2.99 2.95 1hu6A12 LYS 15 HE3 0.02 0.03 -0.07 -0.04 2.99 2.93 1hu6A12 LYS 16 H 0.04 0.35 -0.22 -0.55 8.42 8.04 1hu6A12 LYS 16 HA -0.02 0.11 0.65 -0.75 4.32 4.31 1hu6A12 LYS 16 HB2 -0.12 0.00 0.22 -0.04 1.87 1.93 1hu6A12 LYS 16 HB3 -0.07 -0.05 0.18 -0.04 1.79 1.81 1hu6A12 LYS 16 HG2 0.01 -0.05 -0.02 -0.04 1.46 1.36 1hu6A12 LYS 16 HG3 0.02 -0.21 -0.04 -0.04 1.46 1.19 1hu6A12 LYS 16 HD2 0.02 0.06 0.42 -0.04 1.69 2.14 1hu6A12 LYS 16 HD3 -0.02 -0.12 0.14 -0.04 1.68 1.63 1hu6A12 LYS 16 HE2 0.03 -0.16 0.07 -0.04 2.99 2.89 1hu6A12 LYS 16 HE3 0.08 -0.08 0.13 -0.04 2.99 3.08 1hu6A12 TYR 17 H 0.11 0.26 -0.94 -0.55 8.29 7.17 1hu6A12 TYR 17 HA -0.00 0.15 0.84 -0.75 4.56 4.79 1hu6A12 TYR 17 HB2 -0.02 0.15 -0.09 -0.04 3.06 3.07 1hu6A12 TYR 17 HB3 -0.01 -0.04 -0.07 -0.04 2.98 2.83 1hu6A12 TYR 17 HD2 -0.01 -0.04 -0.23 -0.04 7.15 6.83 1hu6A12 TYR 17 HE2 -0.00 -0.04 -0.08 -0.04 6.85 6.68 1hu6A12 GLY 18 H 0.22 0.15 0.03 -0.55 8.43 8.28 1hu6A12 GLY 18 HA2 0.07 0.02 0.17 -0.51 4.01 3.76 1hu6A12 GLY 18 HA3 0.06 0.26 0.66 -0.51 4.01 4.47