============================================================================= 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 -34.315 18.142 9.190 -99.200 -91.000 TYR 15 0.840 -33.131 5.787 -2.111 -99.200 -91.000 TRP 16 1.040 -28.920 3.970 7.044 -99.200 -91.000 TRP6 16 1.020 -26.665 3.496 7.492 -99.200 -91.000 TYR 24 0.840 -22.732 -6.078 9.628 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hofA12 THR 1 H -0.00 0.00 0.12 -0.55 8.28 7.85 1hofA12 THR 1 HA 0.00 0.03 0.21 -0.75 4.39 3.87 1hofA12 THR 1 HB -0.00 -0.06 0.09 -0.04 4.32 4.31 1hofA12 THR 1 HG23 -0.00 0.01 -0.08 -0.04 1.22 1.10 1hofA12 SER 2 H -0.00 0.15 0.12 -0.55 8.46 8.18 1hofA12 SER 2 HA 0.01 0.17 0.70 -0.75 4.49 4.61 1hofA12 SER 2 HB2 -0.00 0.04 0.15 -0.04 3.95 4.10 1hofA12 SER 2 HB3 -0.00 0.06 0.10 -0.04 3.93 4.04 1hofA12 SER 3 H 0.00 0.04 -0.23 -0.55 8.46 7.72 1hofA12 SER 3 HA 0.01 0.19 0.69 -0.75 4.49 4.62 1hofA12 SER 3 HB2 -0.01 0.01 0.06 -0.04 3.95 3.97 1hofA12 SER 3 HB3 0.00 0.01 0.10 -0.04 3.93 4.00 1hofA12 ILE 4 H 0.03 0.10 -0.78 -0.55 8.25 7.05 1hofA12 ILE 4 HA 0.03 0.21 0.75 -0.75 4.18 4.42 1hofA12 ILE 4 HB 0.01 0.09 0.00 -0.04 1.89 1.95 1hofA12 ILE 4 HG12 0.01 0.07 -0.04 -0.04 1.49 1.49 1hofA12 ILE 4 HG13 0.01 -0.13 -0.85 -0.04 1.21 0.19 1hofA12 ILE 4 HG23 0.01 0.01 -0.12 -0.04 0.93 0.79 1hofA12 ILE 4 HD13 0.01 0.01 -0.06 -0.04 0.88 0.80 1hofA12 VAL 5 H 0.02 0.25 0.08 -0.55 8.24 8.05 1hofA12 VAL 5 HA 0.00 0.11 0.33 -0.75 4.13 3.82 1hofA12 VAL 5 HB 0.03 -0.04 0.19 -0.04 2.12 2.26 1hofA12 VAL 5 HG13 -0.01 0.02 -0.09 -0.04 0.97 0.86 1hofA12 VAL 5 HG23 -0.00 0.03 0.09 -0.04 0.95 1.03 1hofA12 HIS 6 H 0.12 0.18 -0.11 -0.55 8.41 8.05 1hofA12 HIS 6 HA -0.02 0.07 0.32 -0.75 4.63 4.26 1hofA12 HIS 6 HB2 -0.01 0.06 0.12 -0.04 3.26 3.39 1hofA12 HIS 6 HB3 -0.01 -0.04 0.02 -0.04 3.20 3.13 1hofA12 HIS 6 HD2 -0.00 -0.00 -0.16 -0.04 6.97 6.76 1hofA12 HIS 6 HE1 -0.01 0.02 -0.01 -0.04 7.75 7.71 1hofA12 LEU 7 H 0.10 0.07 -0.40 -0.55 8.37 7.59 1hofA12 LEU 7 HA 0.02 0.01 0.41 -0.75 4.35 4.05 1hofA12 LEU 7 HB2 0.06 -0.03 0.04 -0.04 1.64 1.67 1hofA12 LEU 7 HB3 0.03 0.05 0.05 -0.04 1.64 1.73 1hofA12 LEU 7 HG 0.04 -0.04 0.05 -0.04 1.64 1.65 1hofA12 LEU 7 HD13 0.07 0.00 -0.02 -0.04 0.93 0.94 1hofA12 LEU 7 HD23 0.03 0.01 0.00 -0.04 0.89 0.89 1hofA12 CYS 8 H 0.01 0.76 0.04 -0.55 8.50 8.76 1hofA12 CYS 8 HA 0.01 0.01 0.31 -0.75 4.58 4.15 1hofA12 CYS 8 HB2 -0.00 -0.03 0.04 -0.04 2.97 2.94 1hofA12 CYS 8 HB3 -0.01 -0.02 -0.07 -0.04 2.97 2.83 1hofA12 ALA 9 H -0.06 0.52 -0.68 -0.55 8.40 7.64 1hofA12 ALA 9 HA -0.09 -0.05 0.32 -0.75 4.34 3.76 1hofA12 ALA 9 HB3 -0.17 -0.04 0.09 -0.04 1.41 1.24 1hofA12 ILE 10 H -0.08 0.50 -0.04 -0.55 8.25 8.08 1hofA12 ILE 10 HA -0.04 0.02 0.60 -0.75 4.18 4.00 1hofA12 ILE 10 HB -0.02 0.11 0.23 -0.04 1.89 2.17 1hofA12 ILE 10 HG12 -0.05 -0.03 0.04 -0.04 1.49 1.41 1hofA12 ILE 10 HG13 -0.11 -0.03 -0.00 -0.04 1.21 1.03 1hofA12 ILE 10 HG23 -0.01 -0.02 -0.08 -0.04 0.93 0.78 1hofA12 ILE 10 HD13 -0.18 0.03 0.07 -0.04 0.88 0.75 1hofA12 SER 11 H 0.01 0.54 0.03 -0.55 8.46 8.50 1hofA12 SER 11 HA 0.11 0.01 0.48 -0.75 4.49 4.34 1hofA12 SER 11 HB2 0.10 -0.01 0.15 -0.04 3.95 4.14 1hofA12 SER 11 HB3 0.06 -0.03 0.09 -0.04 3.93 4.01 1hofA12 LEU 12 H 0.10 0.52 -0.08 -0.55 8.37 8.36 1hofA12 LEU 12 HA 0.25 -0.02 0.42 -0.75 4.35 4.25 1hofA12 LEU 12 HB2 0.06 0.22 0.17 -0.04 1.64 2.05 1hofA12 LEU 12 HB3 0.02 0.24 -0.15 -0.04 1.64 1.71 1hofA12 LEU 12 HG 0.12 -0.11 -0.27 -0.04 1.64 1.34 1hofA12 LEU 12 HD13 0.09 -0.02 0.01 -0.04 0.93 0.98 1hofA12 LEU 12 HD23 -0.13 0.01 -0.07 -0.04 0.89 0.65 1hofA12 ASP 13 H 0.03 0.61 0.13 -0.55 8.40 8.62 1hofA12 ASP 13 HA 0.18 0.01 0.36 -0.75 4.63 4.42 1hofA12 ASP 13 HB2 0.01 0.18 0.31 -0.04 2.71 3.17 1hofA12 ASP 13 HB3 0.08 -0.02 0.00 -0.04 2.70 2.72 1hofA12 ARG 14 H 0.04 0.18 -0.28 -0.55 8.46 7.85 1hofA12 ARG 14 HA -0.04 0.06 0.37 -0.75 4.34 3.99 1hofA12 ARG 14 HB2 -0.14 0.07 0.14 -0.04 1.90 1.93 1hofA12 ARG 14 HB3 -0.42 -0.13 0.14 -0.04 1.80 1.34 1hofA12 ARG 14 HG2 -0.36 0.02 -0.21 -0.04 1.67 1.09 1hofA12 ARG 14 HG3 -0.20 0.01 0.02 -0.04 1.67 1.46 1hofA12 ARG 14 HD2 -0.34 0.01 0.00 -0.04 3.22 2.85 1hofA12 ARG 14 HD3 -1.39 -0.03 -0.02 -0.04 3.22 1.74 1hofA12 TYR 15 H -0.04 0.09 0.01 -0.55 8.29 7.80 1hofA12 TYR 15 HA 0.03 0.05 0.43 -0.75 4.56 4.32 1hofA12 TYR 15 HB2 0.09 0.07 0.09 -0.04 3.06 3.26 1hofA12 TYR 15 HB3 0.05 -0.00 0.03 -0.04 2.98 3.01 1hofA12 TYR 15 HD2 0.04 0.02 0.00 -0.04 7.15 7.16 1hofA12 TYR 15 HE2 0.02 0.01 -0.02 -0.04 6.85 6.82 1hofA12 TRP 16 H 0.39 1.03 -0.10 -0.55 7.97 8.74 1hofA12 TRP 16 HA 0.07 -0.04 0.29 -0.75 4.62 4.18 1hofA12 TRP 16 HB2 0.05 -0.05 -0.07 -0.04 3.23 3.11 1hofA12 TRP 16 HB3 0.04 0.05 -0.14 -0.04 3.23 3.14 1hofA12 TRP 16 HD1 0.01 0.12 0.07 -0.04 7.22 7.38 1hofA12 TRP 16 HE1 0.01 -0.00 -0.04 -0.04 10.20 10.13 1hofA12 TRP 16 HE3 0.03 -0.01 -0.03 -0.04 7.59 7.53 1hofA12 TRP 16 HZ2 0.03 0.01 -0.03 -0.04 7.44 7.40 1hofA12 TRP 16 HZ3 0.02 0.00 -0.04 -0.04 7.13 7.08 1hofA12 TRP 16 HH2 0.03 0.01 -0.03 -0.04 7.19 7.17 1hofA12 SER 17 H 0.17 0.72 -0.21 -0.55 8.46 8.59 1hofA12 SER 17 HA -0.42 -0.06 0.32 -0.75 4.49 3.58 1hofA12 SER 17 HB2 0.02 0.38 0.25 -0.04 3.95 4.56 1hofA12 SER 17 HB3 -0.06 -0.04 -0.01 -0.04 3.93 3.78 1hofA12 ILE 18 H -0.05 0.31 -0.26 -0.55 8.25 7.71 1hofA12 ILE 18 HA -0.08 -0.01 0.37 -0.75 4.18 3.71 1hofA12 ILE 18 HB 0.03 0.16 0.19 -0.04 1.89 2.23 1hofA12 ILE 18 HG12 -0.01 0.07 0.13 -0.04 1.49 1.65 1hofA12 ILE 18 HG13 0.04 -0.07 0.06 -0.04 1.21 1.20 1hofA12 ILE 18 HG23 -0.00 -0.02 -0.08 -0.04 0.93 0.79 1hofA12 ILE 18 HD13 -0.02 -0.01 0.01 -0.04 0.88 0.81 1hofA12 THR 19 H -0.10 0.35 -0.05 -0.55 8.28 7.94 1hofA12 THR 19 HA -0.08 -0.07 0.29 -0.75 4.39 3.77 1hofA12 THR 19 HB -0.25 0.19 0.16 -0.04 4.32 4.38 1hofA12 THR 19 HG23 -0.04 -0.05 -0.03 -0.04 1.22 1.07 1hofA12 GLN 20 H -0.64 0.54 -0.30 -0.55 8.47 7.52 1hofA12 GLN 20 HA -0.41 -0.07 0.31 -0.75 4.36 3.44 1hofA12 GLN 20 HB2 -0.75 0.03 0.12 -0.04 2.15 1.51 1hofA12 GLN 20 HB3 -0.29 0.05 0.05 -0.04 2.02 1.79 1hofA12 GLN 20 HG2 -0.16 -0.03 -0.01 -0.04 2.40 2.16 1hofA12 GLN 20 HG3 -0.38 -0.05 0.05 -0.04 2.39 1.97 1hofA12 GLN 20 HE21 0.08 -0.01 -0.00 -0.04 6.97 6.99 1hofA12 GLN 20 HE22 0.17 -0.03 -0.01 -0.04 7.69 7.78 1hofA12 ALA 21 H -0.17 0.53 -0.26 -0.55 8.40 7.96 1hofA12 ALA 21 HA -0.06 0.05 0.74 -0.75 4.34 4.32 1hofA12 ALA 21 HB3 -0.07 -0.03 0.15 -0.04 1.41 1.42 1hofA12 ILE 22 H -0.01 0.33 -0.45 -0.55 8.25 7.57 1hofA12 ILE 22 HA -0.01 0.10 0.71 -0.75 4.18 4.23 1hofA12 ILE 22 HB -0.05 0.12 0.12 -0.04 1.89 2.04 1hofA12 ILE 22 HG12 -0.05 0.32 -0.73 -0.04 1.49 0.99 1hofA12 ILE 22 HG13 -0.03 -0.15 -0.28 -0.04 1.21 0.71 1hofA12 ILE 22 HG23 -0.01 -0.04 -0.10 -0.04 0.93 0.74 1hofA12 ILE 22 HD13 -0.01 -0.01 0.09 -0.04 0.88 0.90 1hofA12 GLU 23 H -0.02 0.49 0.12 -0.55 8.60 8.64 1hofA12 GLU 23 HA -0.03 0.05 0.52 -0.75 4.29 4.07 1hofA12 GLU 23 HB2 -0.04 0.07 0.18 -0.04 2.09 2.25 1hofA12 GLU 23 HB3 -0.09 0.00 0.21 -0.04 1.99 2.07 1hofA12 GLU 23 HG2 -0.03 -0.00 0.01 -0.04 2.34 2.28 1hofA12 GLU 23 HG3 -0.02 0.00 0.03 -0.04 2.34 2.31 1hofA12 TYR 24 H 0.06 0.50 -0.08 -0.55 8.29 8.21 1hofA12 TYR 24 HA -0.02 0.09 0.47 -0.75 4.56 4.35 1hofA12 TYR 24 HB2 -0.05 0.01 -0.44 -0.04 3.06 2.54 1hofA12 TYR 24 HB3 -0.03 -0.00 -0.14 -0.04 2.98 2.77 1hofA12 TYR 24 HD2 -0.04 0.03 0.01 -0.04 7.15 7.11 1hofA12 TYR 24 HE2 -0.01 -0.04 0.03 -0.04 6.85 6.79 1hofA12 ASN 25 H 0.09 0.26 -0.04 -0.55 8.53 8.30 1hofA12 ASN 25 HA 0.06 0.19 0.83 -0.75 4.76 5.09 1hofA12 ASN 25 HB2 0.02 0.07 0.14 -0.04 2.88 3.06 1hofA12 ASN 25 HB3 0.01 0.02 0.18 -0.04 2.79 2.96 1hofA12 ASN 25 HD21 0.02 0.02 -0.02 -0.04 7.03 7.02 1hofA12 ASN 25 HD22 -0.01 -0.00 -0.08 -0.04 7.74 7.61 1hofA12 LEU 26 H 0.03 0.08 -0.50 -0.55 8.37 7.43 1hofA12 LEU 26 HA 0.01 0.22 0.87 -0.75 4.35 4.70 1hofA12 LEU 26 HB2 0.00 0.02 -0.02 -0.04 1.64 1.60 1hofA12 LEU 26 HB3 -0.00 -0.01 0.00 -0.04 1.64 1.59 1hofA12 LEU 26 HG 0.00 0.12 0.01 -0.04 1.64 1.72 1hofA12 LEU 26 HD13 -0.00 -0.01 -0.05 -0.04 0.93 0.83 1hofA12 LEU 26 HD23 -0.00 -0.00 0.04 -0.04 0.89 0.89 1hofA12 LYS 27 H -0.01 0.10 -0.04 -0.55 8.42 7.93 1hofA12 LYS 27 HA -0.00 0.27 0.94 -0.75 4.32 4.77 1hofA12 LYS 27 HB2 -0.02 -0.03 0.13 -0.04 1.87 1.91 1hofA12 LYS 27 HB3 -0.01 0.03 0.13 -0.04 1.79 1.90 1hofA12 LYS 27 HG2 -0.01 0.10 -0.04 -0.04 1.46 1.47 1hofA12 LYS 27 HG3 -0.01 -0.06 -0.20 -0.04 1.46 1.15 1hofA12 LYS 27 HD2 -0.01 -0.02 -0.02 -0.04 1.69 1.60 1hofA12 LYS 27 HD3 -0.01 -0.00 0.01 -0.04 1.68 1.63 1hofA12 LYS 27 HE2 -0.01 0.04 -0.01 -0.04 2.99 2.97 1hofA12 LYS 27 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.91 1hofA12 ARG 28 H 0.01 0.25 -0.20 -0.55 8.46 7.97 1hofA12 ARG 28 HA 0.01 0.21 0.98 -0.75 4.34 4.78 1hofA12 ARG 28 HB2 0.04 -0.06 0.08 -0.04 1.90 1.92 1hofA12 ARG 28 HB3 0.05 0.24 0.06 -0.04 1.80 2.11 1hofA12 ARG 28 HG2 0.02 -0.06 -0.08 -0.04 1.67 1.51 1hofA12 ARG 28 HG3 0.02 0.02 -0.18 -0.04 1.67 1.49 1hofA12 ARG 28 HD2 0.04 -0.02 -0.03 -0.04 3.22 3.17 1hofA12 ARG 28 HD3 0.05 0.04 0.04 -0.04 3.22 3.31 1hofA12 THR 29 H 0.02 0.11 0.01 -0.55 8.28 7.87 1hofA12 THR 29 HA 0.01 0.15 0.60 -0.75 4.39 4.40 1hofA12 THR 29 HB 0.00 0.08 -0.23 -0.04 4.32 4.13 1hofA12 THR 29 HG23 0.00 -0.01 0.03 -0.04 1.22 1.20 1hofA12 PRO 30 HA 0.02 0.11 0.52 -0.51 4.44 4.58 1hofA12 PRO 30 HB2 0.01 0.09 0.04 -0.04 2.28 2.38 1hofA12 PRO 30 HB3 0.02 0.02 0.10 -0.04 2.02 2.13 1hofA12 PRO 30 HG2 0.01 0.05 -0.07 -0.04 2.03 1.98 1hofA12 PRO 30 HG3 0.02 0.05 0.00 -0.04 2.03 2.06 1hofA12 PRO 30 HD2 0.01 0.15 -0.02 -0.04 3.68 3.79 1hofA12 PRO 30 HD3 0.02 0.00 -0.11 -0.04 3.65 3.52 1hofA12 ARG 31 H 0.01 0.17 0.17 -0.55 8.46 8.25 1hofA12 ARG 31 HA 0.01 0.22 0.99 -0.75 4.34 4.80 1hofA12 ARG 31 HB2 0.01 -0.01 0.11 -0.04 1.90 1.96 1hofA12 ARG 31 HB3 0.00 0.01 -0.06 -0.04 1.80 1.72 1hofA12 ARG 31 HG2 0.00 -0.03 0.05 -0.04 1.67 1.66 1hofA12 ARG 31 HG3 0.01 0.08 -0.09 -0.04 1.67 1.62 1hofA12 ARG 31 HD2 0.00 -0.01 -0.01 -0.04 3.22 3.16 1hofA12 ARG 31 HD3 0.00 0.01 -0.01 -0.04 3.22 3.19 1hofA12 ARG 32 H 0.00 0.15 0.04 -0.55 8.46 8.09 1hofA12 ARG 32 HA 0.00 0.28 0.82 -0.75 4.34 4.69 1hofA12 ARG 32 HB2 0.00 0.02 -0.10 -0.04 1.90 1.79 1hofA12 ARG 32 HB3 0.00 0.01 0.04 -0.04 1.80 1.82 1hofA12 ARG 32 HG2 0.00 0.01 0.04 -0.04 1.67 1.69 1hofA12 ARG 32 HG3 0.00 0.02 -0.09 -0.04 1.67 1.56 1hofA12 ARG 32 HD2 0.00 -0.00 -0.01 -0.04 3.22 3.16 1hofA12 ARG 32 HD3 -0.00 -0.01 0.00 -0.04 3.22 3.17