============================================================================= 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 7.371 -3.636 11.608 -99.200 -91.000 TYR 17 0.840 15.189 -4.899 7.525 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hu7A20 LYS 1 H -0.02 0.00 -0.05 -0.55 8.42 7.79 1hu7A20 LYS 1 HA -0.02 -0.04 0.21 -0.75 4.32 3.72 1hu7A20 LYS 1 HB2 -0.01 -0.01 0.10 -0.04 1.87 1.90 1hu7A20 LYS 1 HB3 -0.01 0.00 -0.01 -0.04 1.79 1.72 1hu7A20 LYS 1 HG2 -0.01 -0.00 0.03 -0.04 1.46 1.43 1hu7A20 LYS 1 HG3 -0.02 -0.00 0.04 -0.04 1.46 1.44 1hu7A20 LYS 1 HD2 -0.01 0.00 0.02 -0.04 1.69 1.66 1hu7A20 LYS 1 HD3 -0.01 -0.00 0.01 -0.04 1.68 1.64 1hu7A20 LYS 1 HE2 -0.01 -0.00 0.01 -0.04 2.99 2.94 1hu7A20 LYS 1 HE3 -0.01 0.00 0.01 -0.04 2.99 2.95 1hu7A20 ASN 2 H -0.01 0.26 0.07 -0.55 8.53 8.30 1hu7A20 ASN 2 HA -0.02 0.15 1.04 -0.75 4.76 5.18 1hu7A20 ASN 2 HB2 -0.01 0.01 0.16 -0.04 2.88 3.01 1hu7A20 ASN 2 HB3 -0.01 -0.01 0.02 -0.04 2.79 2.75 1hu7A20 ASN 2 HD21 -0.01 -0.01 -0.03 -0.04 7.03 6.94 1hu7A20 ASN 2 HD22 -0.01 0.04 -0.10 -0.04 7.74 7.63 1hu7A20 LEU 3 H -0.02 0.12 0.05 -0.55 8.37 7.97 1hu7A20 LEU 3 HA -0.01 -0.08 0.29 -0.75 4.35 3.80 1hu7A20 LEU 3 HB2 -0.01 0.07 -0.35 -0.04 1.64 1.31 1hu7A20 LEU 3 HB3 -0.01 -0.01 0.15 -0.04 1.64 1.73 1hu7A20 LEU 3 HG -0.01 0.08 0.02 -0.04 1.64 1.70 1hu7A20 LEU 3 HD13 -0.01 -0.06 0.08 -0.04 0.93 0.90 1hu7A20 LEU 3 HD23 -0.01 0.02 0.02 -0.04 0.89 0.88 1hu7A20 ARG 4 H -0.01 0.04 0.18 -0.55 8.46 8.12 1hu7A20 ARG 4 HA -0.01 0.06 0.40 -0.75 4.34 4.03 1hu7A20 ARG 4 HB2 -0.01 0.17 -0.17 -0.04 1.90 1.85 1hu7A20 ARG 4 HB3 -0.01 0.06 0.53 -0.04 1.80 2.34 1hu7A20 ARG 4 HG2 -0.01 -0.04 0.06 -0.04 1.67 1.64 1hu7A20 ARG 4 HG3 -0.01 0.02 0.06 -0.04 1.67 1.70 1hu7A20 ARG 4 HD2 -0.01 0.02 0.06 -0.04 3.22 3.25 1hu7A20 ARG 4 HD3 -0.01 -0.00 0.12 -0.04 3.22 3.28 1hu7A20 ARG 5 H -0.01 0.09 0.14 -0.55 8.46 8.13 1hu7A20 ARG 5 HA -0.00 0.07 0.38 -0.75 4.34 4.03 1hu7A20 ARG 5 HB2 -0.01 0.08 -0.35 -0.04 1.90 1.59 1hu7A20 ARG 5 HB3 -0.01 0.10 0.20 -0.04 1.80 2.05 1hu7A20 ARG 5 HG2 -0.00 0.02 0.04 -0.04 1.67 1.68 1hu7A20 ARG 5 HG3 -0.00 0.07 0.02 -0.04 1.67 1.72 1hu7A20 ARG 5 HD2 -0.00 -0.07 0.06 -0.04 3.22 3.17 1hu7A20 ARG 5 HD3 -0.00 -0.11 0.20 -0.04 3.22 3.27 1hu7A20 ILE 6 H -0.01 0.18 -1.03 -0.55 8.25 6.84 1hu7A20 ILE 6 HA -0.02 0.11 0.22 -0.75 4.18 3.74 1hu7A20 ILE 6 HB -0.02 -0.12 -0.08 -0.04 1.89 1.63 1hu7A20 ILE 6 HG12 -0.03 0.06 -0.16 -0.04 1.49 1.33 1hu7A20 ILE 6 HG13 -0.02 0.17 -0.56 -0.04 1.21 0.76 1hu7A20 ILE 6 HG23 -0.03 0.00 -0.11 -0.04 0.93 0.75 1hu7A20 ILE 6 HD13 -0.03 0.00 -0.26 -0.04 0.88 0.56 1hu7A20 THR 7 H -0.01 -0.07 -0.79 -0.55 8.28 6.87 1hu7A20 THR 7 HA -0.00 0.02 0.30 -0.75 4.39 3.95 1hu7A20 THR 7 HB -0.00 -0.06 0.02 -0.04 4.32 4.24 1hu7A20 THR 7 HG23 0.00 0.02 -0.09 -0.04 1.22 1.11 1hu7A20 ARG 8 H -0.00 0.87 -0.37 -0.55 8.46 8.41 1hu7A20 ARG 8 HA 0.02 0.06 0.45 -0.75 4.34 4.12 1hu7A20 ARG 8 HB2 0.00 0.11 0.08 -0.04 1.90 2.06 1hu7A20 ARG 8 HB3 0.02 0.01 -0.07 -0.04 1.80 1.72 1hu7A20 ARG 8 HG2 0.01 -0.03 0.04 -0.04 1.67 1.65 1hu7A20 ARG 8 HG3 0.01 0.01 0.02 -0.04 1.67 1.67 1hu7A20 ARG 8 HD2 0.02 0.02 -0.01 -0.04 3.22 3.21 1hu7A20 ARG 8 HD3 0.04 -0.01 -0.05 -0.04 3.22 3.16 1hu7A20 LYS 9 H -0.02 0.28 0.10 -0.55 8.42 8.23 1hu7A20 LYS 9 HA -0.04 0.05 0.45 -0.75 4.32 4.02 1hu7A20 LYS 9 HB2 -0.06 0.01 0.17 -0.04 1.87 1.94 1hu7A20 LYS 9 HB3 -0.11 0.00 -0.01 -0.04 1.79 1.63 1hu7A20 LYS 9 HG2 -0.10 -0.01 0.01 -0.04 1.46 1.32 1hu7A20 LYS 9 HG3 -0.13 0.02 0.01 -0.04 1.46 1.33 1hu7A20 LYS 9 HD2 -0.41 0.04 0.01 -0.04 1.69 1.28 1hu7A20 LYS 9 HD3 -0.45 -0.07 0.11 -0.04 1.68 1.22 1hu7A20 LYS 9 HE2 -0.22 -0.01 -0.03 -0.04 2.99 2.68 1hu7A20 LYS 9 HE3 -0.11 -0.00 -0.05 -0.04 2.99 2.78 1hu7A20 ILE 10 H -0.01 0.45 -0.39 -0.55 8.25 7.75 1hu7A20 ILE 10 HA -0.02 0.03 0.37 -0.75 4.18 3.80 1hu7A20 ILE 10 HB 0.00 0.21 0.12 -0.04 1.89 2.19 1hu7A20 ILE 10 HG12 -0.02 0.10 -0.30 -0.04 1.49 1.23 1hu7A20 ILE 10 HG13 -0.01 -0.10 -0.19 -0.04 1.21 0.86 1hu7A20 ILE 10 HG23 -0.01 -0.00 -0.05 -0.04 0.93 0.83 1hu7A20 ILE 10 HD13 -0.02 0.01 -0.07 -0.04 0.88 0.75 1hu7A20 ILE 11 H 0.03 0.50 -0.08 -0.55 8.25 8.14 1hu7A20 ILE 11 HA 0.03 0.02 0.46 -0.75 4.18 3.94 1hu7A20 ILE 11 HB 0.02 -0.02 0.07 -0.04 1.89 1.92 1hu7A20 ILE 11 HG12 0.03 0.10 0.34 -0.04 1.49 1.91 1hu7A20 ILE 11 HG13 0.05 0.08 0.04 -0.04 1.21 1.34 1hu7A20 ILE 11 HG23 0.01 0.03 0.06 -0.04 0.93 0.99 1hu7A20 ILE 11 HD13 0.02 -0.03 0.01 -0.04 0.88 0.84 1hu7A20 HIS 12 H 0.12 0.43 -0.27 -0.55 8.41 8.14 1hu7A20 HIS 12 HA 0.01 0.05 0.35 -0.75 4.63 4.29 1hu7A20 HIS 12 HB2 -0.00 -0.00 0.05 -0.04 3.26 3.27 1hu7A20 HIS 12 HB3 -0.01 -0.02 0.24 -0.04 3.20 3.37 1hu7A20 HIS 12 HD2 0.00 0.00 -0.84 -0.04 6.97 6.09 1hu7A20 HIS 12 HE1 0.01 -0.00 -0.05 -0.04 7.75 7.67 1hu7A20 ILE 13 H 0.13 0.82 -0.02 -0.55 8.25 8.63 1hu7A20 ILE 13 HA 0.20 0.04 0.36 -0.75 4.18 4.02 1hu7A20 ILE 13 HB -0.02 0.11 0.19 -0.04 1.89 2.12 1hu7A20 ILE 13 HG12 -0.06 0.06 0.16 -0.04 1.49 1.61 1hu7A20 ILE 13 HG13 -0.08 -0.05 0.00 -0.04 1.21 1.03 1hu7A20 ILE 13 HG23 -0.32 -0.02 -0.06 -0.04 0.93 0.50 1hu7A20 ILE 13 HD13 -0.25 -0.02 0.00 -0.04 0.88 0.58 1hu7A20 ILE 14 H 0.05 0.46 -0.12 -0.55 8.25 8.09 1hu7A20 ILE 14 HA 0.09 -0.11 0.45 -0.75 4.18 3.86 1hu7A20 ILE 14 HB 0.03 0.15 0.11 -0.04 1.89 2.14 1hu7A20 ILE 14 HG12 0.03 0.32 0.17 -0.04 1.49 1.97 1hu7A20 ILE 14 HG13 0.02 -0.04 0.05 -0.04 1.21 1.20 1hu7A20 ILE 14 HG23 0.03 -0.02 0.03 -0.04 0.93 0.94 1hu7A20 ILE 14 HD13 0.03 -0.04 0.03 -0.04 0.88 0.86 1hu7A20 LYS 15 H 0.03 0.52 -0.29 -0.55 8.42 8.13 1hu7A20 LYS 15 HA -0.00 0.02 0.51 -0.75 4.32 4.09 1hu7A20 LYS 15 HB2 -0.02 0.21 0.18 -0.04 1.87 2.20 1hu7A20 LYS 15 HB3 -0.09 -0.05 0.07 -0.04 1.79 1.68 1hu7A20 LYS 15 HG2 -0.03 -0.02 0.07 -0.04 1.46 1.44 1hu7A20 LYS 15 HG3 -0.01 -0.03 0.02 -0.04 1.46 1.40 1hu7A20 LYS 15 HD2 -0.02 -0.03 -0.03 -0.04 1.69 1.57 1hu7A20 LYS 15 HD3 -0.01 -0.04 -0.00 -0.04 1.68 1.58 1hu7A20 LYS 15 HE2 0.00 -0.04 -0.01 -0.04 2.99 2.91 1hu7A20 LYS 15 HE3 0.01 0.24 0.00 -0.04 2.99 3.20 1hu7A20 LYS 16 H 0.07 0.24 -0.50 -0.55 8.42 7.68 1hu7A20 LYS 16 HA -0.01 0.12 0.93 -0.75 4.32 4.61 1hu7A20 LYS 16 HB2 -0.01 0.09 -0.15 -0.04 1.87 1.75 1hu7A20 LYS 16 HB3 0.27 -0.08 -0.04 -0.04 1.79 1.89 1hu7A20 LYS 16 HG2 -0.38 -0.01 -0.08 -0.04 1.46 0.95 1hu7A20 LYS 16 HG3 0.15 -0.09 -0.04 -0.04 1.46 1.43 1hu7A20 LYS 16 HD2 0.05 -0.08 0.03 -0.04 1.69 1.66 1hu7A20 LYS 16 HD3 0.06 0.05 0.18 -0.04 1.68 1.93 1hu7A20 LYS 16 HE2 -0.10 0.09 0.07 -0.04 2.99 3.01 1hu7A20 LYS 16 HE3 -0.03 -0.09 0.04 -0.04 2.99 2.87 1hu7A20 TYR 17 H 0.24 2.41 0.60 -0.55 8.29 10.98 1hu7A20 TYR 17 HA 0.02 0.14 0.83 -0.75 4.56 4.79 1hu7A20 TYR 17 HB2 0.04 -0.02 -0.07 -0.04 3.06 2.97 1hu7A20 TYR 17 HB3 0.02 -0.08 -0.12 -0.04 2.98 2.76 1hu7A20 TYR 17 HD2 0.03 -0.00 -0.15 -0.04 7.15 6.99 1hu7A20 TYR 17 HE2 0.02 -0.02 -0.02 -0.04 6.85 6.79 1hu7A20 GLY 18 H 0.13 0.01 0.26 -0.55 8.43 8.28 1hu7A20 GLY 18 HA2 0.06 -0.08 0.29 -0.51 4.01 3.76 1hu7A20 GLY 18 HA3 0.04 0.09 0.18 -0.51 4.01 3.80