============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. HIS 6 0.900 -4.506 20.706 8.983 -99.200 -91.000 TYR 15 0.840 -4.428 6.856 -0.631 -99.200 -91.000 TRP 16 1.040 -4.211 0.573 6.830 -99.200 -91.000 TRP6 16 1.020 -3.151 -0.917 8.303 -99.200 -91.000 TYR 24 0.840 9.268 -5.143 8.180 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ho9A12 THR 1 H 0.01 0.00 0.09 -0.55 8.28 7.84 1ho9A12 THR 1 HA 0.01 0.01 0.25 -0.75 4.39 3.91 1ho9A12 THR 1 HB 0.01 -0.00 0.06 -0.04 4.32 4.35 1ho9A12 THR 1 HG23 0.01 0.01 -0.09 -0.04 1.22 1.12 1ho9A12 SER 2 H 0.02 0.29 0.12 -0.55 8.46 8.35 1ho9A12 SER 2 HA 0.03 0.15 0.46 -0.75 4.49 4.37 1ho9A12 SER 2 HB2 0.04 0.07 0.13 -0.04 3.95 4.15 1ho9A12 SER 2 HB3 0.03 0.04 0.13 -0.04 3.93 4.09 1ho9A12 SER 3 H 0.04 -0.02 -0.49 -0.55 8.46 7.44 1ho9A12 SER 3 HA 0.10 0.21 0.58 -0.75 4.49 4.64 1ho9A12 SER 3 HB2 0.01 0.06 0.04 -0.04 3.95 4.02 1ho9A12 SER 3 HB3 0.02 -0.04 0.01 -0.04 3.93 3.88 1ho9A12 ILE 4 H 0.04 0.41 -0.26 -0.55 8.25 7.89 1ho9A12 ILE 4 HA 0.04 0.09 0.52 -0.75 4.18 4.07 1ho9A12 ILE 4 HB 0.02 0.19 0.12 -0.04 1.89 2.18 1ho9A12 ILE 4 HG12 0.02 -0.12 0.10 -0.04 1.49 1.45 1ho9A12 ILE 4 HG13 0.01 0.06 0.06 -0.04 1.21 1.31 1ho9A12 ILE 4 HG23 0.01 0.00 0.05 -0.04 0.93 0.96 1ho9A12 ILE 4 HD13 0.02 -0.00 -0.07 -0.04 0.88 0.78 1ho9A12 VAL 5 H 0.05 0.21 -0.40 -0.55 8.24 7.55 1ho9A12 VAL 5 HA 0.01 0.13 0.53 -0.75 4.13 4.05 1ho9A12 VAL 5 HB 0.01 0.14 0.03 -0.04 2.12 2.25 1ho9A12 VAL 5 HG13 -0.03 0.01 0.07 -0.04 0.97 0.98 1ho9A12 VAL 5 HG23 0.01 -0.01 -0.02 -0.04 0.95 0.89 1ho9A12 HIS 6 H 0.13 0.17 -0.80 -0.55 8.41 7.37 1ho9A12 HIS 6 HA 0.01 0.18 0.73 -0.75 4.63 4.80 1ho9A12 HIS 6 HB2 0.01 0.00 0.17 -0.04 3.26 3.40 1ho9A12 HIS 6 HB3 0.01 0.01 -0.00 -0.04 3.20 3.18 1ho9A12 HIS 6 HD2 0.01 0.06 -0.01 -0.04 6.97 6.97 1ho9A12 HIS 6 HE1 0.01 0.00 0.01 -0.04 7.75 7.72 1ho9A12 LEU 7 H 0.10 0.27 -0.00 -0.55 8.37 8.20 1ho9A12 LEU 7 HA 0.08 0.08 0.54 -0.75 4.35 4.29 1ho9A12 LEU 7 HB2 0.05 0.02 0.02 -0.04 1.64 1.69 1ho9A12 LEU 7 HB3 0.06 0.02 0.09 -0.04 1.64 1.76 1ho9A12 LEU 7 HG 0.05 0.06 0.24 -0.04 1.64 1.95 1ho9A12 LEU 7 HD13 0.03 0.01 -0.05 -0.04 0.93 0.88 1ho9A12 LEU 7 HD23 0.04 0.05 0.02 -0.04 0.89 0.96 1ho9A12 CYS 8 H 0.04 0.39 -0.12 -0.55 8.50 8.27 1ho9A12 CYS 8 HA 0.04 0.10 0.27 -0.75 4.58 4.23 1ho9A12 CYS 8 HB2 0.02 0.01 0.00 -0.04 2.97 2.97 1ho9A12 CYS 8 HB3 0.02 0.12 0.14 -0.04 2.97 3.21 1ho9A12 ALA 9 H 0.02 0.12 -0.76 -0.55 8.40 7.23 1ho9A12 ALA 9 HA 0.03 0.04 0.33 -0.75 4.34 3.98 1ho9A12 ALA 9 HB3 -0.02 0.04 0.02 -0.04 1.41 1.41 1ho9A12 ILE 10 H 0.05 0.30 -0.08 -0.55 8.25 7.98 1ho9A12 ILE 10 HA 0.04 -0.03 0.38 -0.75 4.18 3.82 1ho9A12 ILE 10 HB 0.07 0.02 0.21 -0.04 1.89 2.14 1ho9A12 ILE 10 HG12 0.06 -0.05 0.07 -0.04 1.49 1.53 1ho9A12 ILE 10 HG13 0.08 0.25 0.19 -0.04 1.21 1.69 1ho9A12 ILE 10 HG23 0.05 -0.03 -0.02 -0.04 0.93 0.89 1ho9A12 ILE 10 HD13 0.08 -0.04 -0.08 -0.04 0.88 0.81 1ho9A12 SER 11 H 0.08 1.00 -0.36 -0.55 8.46 8.63 1ho9A12 SER 11 HA 0.14 0.04 0.89 -0.75 4.49 4.80 1ho9A12 SER 11 HB2 0.12 0.01 -0.00 -0.04 3.95 4.04 1ho9A12 SER 11 HB3 0.22 0.00 0.12 -0.04 3.93 4.23 1ho9A12 LEU 12 H 0.10 0.06 -0.13 -0.55 8.37 7.85 1ho9A12 LEU 12 HA 0.18 0.22 0.79 -0.75 4.35 4.79 1ho9A12 LEU 12 HB2 0.08 0.37 -0.02 -0.04 1.64 2.03 1ho9A12 LEU 12 HB3 0.07 0.03 0.13 -0.04 1.64 1.83 1ho9A12 LEU 12 HG 0.13 -0.07 -0.23 -0.04 1.64 1.44 1ho9A12 LEU 12 HD13 0.08 0.01 -0.01 -0.04 0.93 0.96 1ho9A12 LEU 12 HD23 0.05 -0.01 -0.03 -0.04 0.89 0.85 1ho9A12 ILE 13 H 0.06 0.25 0.13 -0.55 8.25 8.15 1ho9A12 ILE 13 HA 0.10 0.07 0.39 -0.75 4.18 3.98 1ho9A12 ILE 13 HB -0.01 -0.02 0.21 -0.04 1.89 2.03 1ho9A12 ILE 13 HG12 -0.10 0.02 0.06 -0.04 1.49 1.43 1ho9A12 ILE 13 HG13 -0.02 -0.02 0.09 -0.04 1.21 1.22 1ho9A12 ILE 13 HG23 -0.12 0.01 -0.07 -0.04 0.93 0.72 1ho9A12 ILE 13 HD13 -0.02 0.03 0.08 -0.04 0.88 0.93 1ho9A12 ARG 14 H -0.01 0.15 -0.02 -0.55 8.46 8.02 1ho9A12 ARG 14 HA -0.03 0.05 0.33 -0.75 4.34 3.94 1ho9A12 ARG 14 HB2 -0.36 -0.01 -0.02 -0.04 1.90 1.47 1ho9A12 ARG 14 HB3 -0.49 0.04 -0.01 -0.04 1.80 1.30 1ho9A12 ARG 14 HG2 -0.07 -0.07 0.11 -0.04 1.67 1.61 1ho9A12 ARG 14 HG3 -0.11 0.06 0.06 -0.04 1.67 1.64 1ho9A12 ARG 14 HD2 -0.11 0.02 0.03 -0.04 3.22 3.11 1ho9A12 ARG 14 HD3 -0.10 0.01 0.07 -0.04 3.22 3.15 1ho9A12 TYR 15 H 0.12 0.06 -1.00 -0.55 8.29 6.92 1ho9A12 TYR 15 HA 0.04 0.15 0.77 -0.75 4.56 4.76 1ho9A12 TYR 15 HB2 0.06 0.10 -0.12 -0.04 3.06 3.05 1ho9A12 TYR 15 HB3 0.03 -0.03 0.09 -0.04 2.98 3.03 1ho9A12 TYR 15 HD2 0.02 0.05 -0.17 -0.04 7.15 7.01 1ho9A12 TYR 15 HE2 0.02 -0.01 -0.07 -0.04 6.85 6.75 1ho9A12 TRP 16 H 0.39 0.58 -0.13 -0.55 7.97 8.26 1ho9A12 TRP 16 HA 0.04 0.08 0.66 -0.75 4.62 4.65 1ho9A12 TRP 16 HB2 0.01 -0.10 0.10 -0.04 3.23 3.20 1ho9A12 TRP 16 HB3 0.01 0.08 0.26 -0.04 3.23 3.54 1ho9A12 TRP 16 HD1 -0.02 0.27 0.10 -0.04 7.22 7.53 1ho9A12 TRP 16 HE1 -0.02 0.00 0.01 -0.04 10.20 10.15 1ho9A12 TRP 16 HE3 -0.00 -0.03 -0.03 -0.04 7.59 7.49 1ho9A12 TRP 16 HZ2 -0.01 0.02 -0.01 -0.04 7.44 7.39 1ho9A12 TRP 16 HZ3 -0.01 -0.01 -0.02 -0.04 7.13 7.04 1ho9A12 TRP 16 HH2 -0.01 0.01 -0.02 -0.04 7.19 7.13 1ho9A12 SER 17 H -0.49 0.21 -0.04 -0.55 8.46 7.59 1ho9A12 SER 17 HA -1.08 0.02 0.42 -0.75 4.49 3.10 1ho9A12 SER 17 HB2 -0.71 0.01 0.14 -0.04 3.95 3.34 1ho9A12 SER 17 HB3 -0.28 0.06 0.20 -0.04 3.93 3.86 1ho9A12 ILE 18 H -0.24 0.61 0.16 -0.55 8.25 8.23 1ho9A12 ILE 18 HA -0.12 0.14 0.57 -0.75 4.18 4.02 1ho9A12 ILE 18 HB -0.02 0.03 -0.53 -0.04 1.89 1.33 1ho9A12 ILE 18 HG12 -0.02 0.00 -0.05 -0.04 1.49 1.38 1ho9A12 ILE 18 HG13 -0.04 -0.03 -0.01 -0.04 1.21 1.09 1ho9A12 ILE 18 HG23 0.00 -0.01 -0.12 -0.04 0.93 0.76 1ho9A12 ILE 18 HD13 -0.04 0.03 0.07 -0.04 0.88 0.90 1ho9A12 THR 19 H -0.05 0.39 0.21 -0.55 8.28 8.29 1ho9A12 THR 19 HA -0.01 0.06 0.37 -0.75 4.39 4.06 1ho9A12 THR 19 HB 0.03 0.06 0.20 -0.04 4.32 4.57 1ho9A12 THR 19 HG23 0.05 -0.01 0.03 -0.04 1.22 1.24 1ho9A12 GLN 20 H -0.17 0.12 -0.32 -0.55 8.47 7.56 1ho9A12 GLN 20 HA -0.17 0.01 0.33 -0.75 4.36 3.77 1ho9A12 GLN 20 HB2 -0.27 -0.03 -0.02 -0.04 2.15 1.79 1ho9A12 GLN 20 HB3 -0.22 0.07 -0.11 -0.04 2.02 1.72 1ho9A12 GLN 20 HG2 -0.24 -0.01 0.08 -0.04 2.40 2.19 1ho9A12 GLN 20 HG3 -0.21 -0.01 0.03 -0.04 2.39 2.16 1ho9A12 GLN 20 HE21 -0.28 -0.02 -0.02 -0.04 6.97 6.62 1ho9A12 GLN 20 HE22 -0.15 0.02 -0.02 -0.04 7.69 7.50 1ho9A12 ALA 21 H -0.09 0.86 -0.61 -0.55 8.40 8.01 1ho9A12 ALA 21 HA -0.04 0.12 0.88 -0.75 4.34 4.54 1ho9A12 ALA 21 HB3 -0.06 -0.01 0.10 -0.04 1.41 1.40 1ho9A12 ILE 22 H 0.01 0.24 -0.18 -0.55 8.25 7.77 1ho9A12 ILE 22 HA 0.01 0.18 0.73 -0.75 4.18 4.35 1ho9A12 ILE 22 HB 0.01 -0.08 0.20 -0.04 1.89 1.98 1ho9A12 ILE 22 HG12 -0.01 0.12 -0.03 -0.04 1.49 1.53 1ho9A12 ILE 22 HG13 -0.02 0.11 -0.76 -0.04 1.21 0.50 1ho9A12 ILE 22 HG23 0.01 -0.01 -0.07 -0.04 0.93 0.82 1ho9A12 ILE 22 HD13 -0.01 -0.03 -0.15 -0.04 0.88 0.65 1ho9A12 GLU 23 H 0.05 0.33 0.21 -0.55 8.60 8.64 1ho9A12 GLU 23 HA 0.05 0.09 0.42 -0.75 4.29 4.09 1ho9A12 GLU 23 HB2 0.06 0.02 0.17 -0.04 2.09 2.30 1ho9A12 GLU 23 HB3 0.13 0.00 0.10 -0.04 1.99 2.18 1ho9A12 GLU 23 HG2 0.06 0.04 -0.05 -0.04 2.34 2.35 1ho9A12 GLU 23 HG3 0.05 -0.00 0.06 -0.04 2.34 2.40 1ho9A12 TYR 24 H 0.25 0.13 -0.06 -0.55 8.29 8.07 1ho9A12 TYR 24 HA 0.00 0.08 0.27 -0.75 4.56 4.17 1ho9A12 TYR 24 HB2 -0.01 0.03 0.10 -0.04 3.06 3.14 1ho9A12 TYR 24 HB3 -0.01 0.06 -0.07 -0.04 2.98 2.91 1ho9A12 TYR 24 HD2 -0.00 -0.04 0.01 -0.04 7.15 7.08 1ho9A12 TYR 24 HE2 0.00 -0.02 0.01 -0.04 6.85 6.80 1ho9A12 ASN 25 H 0.13 0.01 -0.48 -0.55 8.53 7.64 1ho9A12 ASN 25 HA 0.04 0.04 0.28 -0.75 4.76 4.36 1ho9A12 ASN 25 HB2 0.05 -0.08 -0.08 -0.04 2.88 2.73 1ho9A12 ASN 25 HB3 0.03 0.07 -0.13 -0.04 2.79 2.72 1ho9A12 ASN 25 HD21 0.05 -0.04 -0.06 -0.04 7.03 6.94 1ho9A12 ASN 25 HD22 0.03 -0.02 -0.03 -0.04 7.74 7.68 1ho9A12 LEU 26 H 0.04 0.45 -0.15 -0.55 8.37 8.17 1ho9A12 LEU 26 HA 0.01 -0.03 0.41 -0.75 4.35 3.98 1ho9A12 LEU 26 HB2 0.03 0.09 0.23 -0.04 1.64 1.95 1ho9A12 LEU 26 HB3 0.02 -0.07 0.08 -0.04 1.64 1.62 1ho9A12 LEU 26 HG 0.02 -0.09 -0.02 -0.04 1.64 1.50 1ho9A12 LEU 26 HD13 0.01 -0.01 0.01 -0.04 0.93 0.90 1ho9A12 LEU 26 HD23 0.01 0.02 -0.01 -0.04 0.89 0.87 1ho9A12 LYS 27 H 0.01 0.73 -0.04 -0.55 8.42 8.57 1ho9A12 LYS 27 HA -0.01 0.08 0.69 -0.75 4.32 4.32 1ho9A12 LYS 27 HB2 0.00 -0.07 0.06 -0.04 1.87 1.83 1ho9A12 LYS 27 HB3 -0.03 -0.03 0.17 -0.04 1.79 1.86 1ho9A12 LYS 27 HG2 -0.02 -0.03 0.00 -0.04 1.46 1.37 1ho9A12 LYS 27 HG3 -0.01 0.04 0.00 -0.04 1.46 1.46 1ho9A12 LYS 27 HD2 0.00 -0.03 -0.00 -0.04 1.69 1.62 1ho9A12 LYS 27 HD3 -0.00 -0.02 -0.01 -0.04 1.68 1.60 1ho9A12 LYS 27 HE2 0.00 0.06 -0.06 -0.04 2.99 2.94 1ho9A12 LYS 27 HE3 0.01 -0.03 -0.04 -0.04 2.99 2.89 1ho9A12 ARG 28 H -0.02 0.46 -0.27 -0.55 8.46 8.08 1ho9A12 ARG 28 HA -0.07 0.09 0.94 -0.75 4.34 4.55 1ho9A12 ARG 28 HB2 -0.02 0.25 0.02 -0.04 1.90 2.10 1ho9A12 ARG 28 HB3 -0.02 -0.07 0.16 -0.04 1.80 1.83 1ho9A12 ARG 28 HG2 -0.11 0.09 -0.00 -0.04 1.67 1.61 1ho9A12 ARG 28 HG3 -0.03 -0.11 -0.09 -0.04 1.67 1.40 1ho9A12 ARG 28 HD2 -0.03 0.01 -0.15 -0.04 3.22 3.00 1ho9A12 ARG 28 HD3 -0.07 -0.05 -0.06 -0.04 3.22 3.00 1ho9A12 THR 29 H -0.04 0.16 -0.08 -0.55 8.28 7.77 1ho9A12 THR 29 HA -0.02 0.31 0.89 -0.75 4.39 4.81 1ho9A12 THR 29 HB -0.02 -0.04 0.10 -0.04 4.32 4.32 1ho9A12 THR 29 HG23 -0.01 -0.01 -0.11 -0.04 1.22 1.04 1ho9A12 PRO 30 HA -0.02 0.03 0.51 -0.51 4.44 4.45 1ho9A12 PRO 30 HB2 -0.01 0.01 0.20 -0.04 2.28 2.45 1ho9A12 PRO 30 HB3 -0.02 -0.01 0.07 -0.04 2.02 2.02 1ho9A12 PRO 30 HG2 -0.01 0.04 0.09 -0.04 2.03 2.11 1ho9A12 PRO 30 HG3 -0.01 0.02 0.01 -0.04 2.03 2.01 1ho9A12 PRO 30 HD2 -0.01 0.15 0.08 -0.04 3.68 3.86 1ho9A12 PRO 30 HD3 -0.02 0.22 -0.50 -0.04 3.65 3.31 1ho9A12 ARG 31 H -0.02 0.44 0.13 -0.55 8.46 8.46 1ho9A12 ARG 31 HA -0.01 -0.03 0.36 -0.75 4.34 3.91 1ho9A12 ARG 31 HB2 -0.01 -0.04 -0.23 -0.04 1.90 1.58 1ho9A12 ARG 31 HB3 -0.01 0.18 0.16 -0.04 1.80 2.10 1ho9A12 ARG 31 HG2 -0.01 -0.12 0.06 -0.04 1.67 1.56 1ho9A12 ARG 31 HG3 -0.01 -0.00 0.02 -0.04 1.67 1.64 1ho9A12 ARG 31 HD2 -0.01 0.06 -0.05 -0.04 3.22 3.18 1ho9A12 ARG 31 HD3 -0.01 -0.03 -0.05 -0.04 3.22 3.09 1ho9A12 ARG 32 H -0.01 0.10 0.02 -0.55 8.46 8.01 1ho9A12 ARG 32 HA -0.01 0.08 0.08 -0.75 4.34 3.74 1ho9A12 ARG 32 HB2 -0.01 -0.03 0.10 -0.04 1.90 1.92 1ho9A12 ARG 32 HB3 -0.00 0.03 0.04 -0.04 1.80 1.83 1ho9A12 ARG 32 HG2 -0.00 0.02 0.03 -0.04 1.67 1.68 1ho9A12 ARG 32 HG3 -0.01 0.01 0.02 -0.04 1.67 1.66 1ho9A12 ARG 32 HD2 -0.00 0.00 0.01 -0.04 3.22 3.19 1ho9A12 ARG 32 HD3 -0.00 -0.02 0.03 -0.04 3.22 3.18