============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. HIS 13 0.900 17.629 16.691 -0.443 -99.200 -91.000 PHE 20 1.000 23.701 9.397 6.578 -99.200 -91.000 TYR 21 0.840 19.872 7.754 -1.256 -99.200 -91.000 HIS 34 0.900 11.948 -8.159 -2.157 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ce4A17 CYS 1 HA 0.03 0.14 -0.00 -0.75 4.58 3.99 1ce4A17 CYS 1 HB2 0.01 -0.06 -0.17 -0.04 2.97 2.72 1ce4A17 CYS 1 HB3 0.01 -0.02 0.00 -0.04 2.97 2.92 1ce4A17 THR 2 H 0.00 0.31 -0.01 -0.55 8.28 8.04 1ce4A17 THR 2 HA 0.01 0.03 0.25 -0.75 4.39 3.93 1ce4A17 THR 2 HB -0.00 -0.02 -0.05 -0.04 4.32 4.20 1ce4A17 THR 2 HG23 0.00 -0.04 0.01 -0.04 1.22 1.15 1ce4A17 ARG 3 H 0.00 0.15 -0.03 -0.55 8.46 8.03 1ce4A17 ARG 3 HA -0.01 0.17 0.54 -0.75 4.34 4.29 1ce4A17 ARG 3 HB2 -0.00 0.09 -0.09 -0.04 1.90 1.85 1ce4A17 ARG 3 HB3 -0.00 -0.01 0.12 -0.04 1.80 1.87 1ce4A17 ARG 3 HG2 -0.00 0.01 0.04 -0.04 1.67 1.67 1ce4A17 ARG 3 HG3 -0.01 -0.07 0.04 -0.04 1.67 1.60 1ce4A17 ARG 3 HD2 -0.01 -0.07 0.03 -0.04 3.22 3.14 1ce4A17 ARG 3 HD3 -0.01 0.13 0.14 -0.04 3.22 3.44 1ce4A17 PRO 4 HA -0.00 0.12 0.36 -0.51 4.44 4.40 1ce4A17 PRO 4 HB2 0.00 -0.01 -0.02 -0.04 2.28 2.22 1ce4A17 PRO 4 HB3 0.00 0.02 0.03 -0.04 2.02 2.04 1ce4A17 PRO 4 HG2 -0.00 0.22 0.19 -0.04 2.03 2.40 1ce4A17 PRO 4 HG3 0.00 0.04 0.01 -0.04 2.03 2.05 1ce4A17 PRO 4 HD2 -0.01 0.18 0.12 -0.04 3.68 3.93 1ce4A17 PRO 4 HD3 -0.00 0.09 -0.12 -0.04 3.65 3.58 1ce4A17 ASN 5 H -0.01 0.19 0.02 -0.55 8.53 8.19 1ce4A17 ASN 5 HA -0.01 -0.04 0.27 -0.75 4.76 4.23 1ce4A17 ASN 5 HB2 -0.02 0.09 -0.03 -0.04 2.88 2.88 1ce4A17 ASN 5 HB3 -0.01 0.11 -0.16 -0.04 2.79 2.69 1ce4A17 ASN 5 HD21 -0.01 0.44 0.27 -0.04 7.03 7.70 1ce4A17 ASN 5 HD22 -0.01 0.00 0.03 -0.04 7.74 7.72 1ce4A17 ASN 6 H -0.01 0.05 -0.10 -0.55 8.53 7.93 1ce4A17 ASN 6 HA -0.02 0.02 0.24 -0.75 4.76 4.25 1ce4A17 ASN 6 HB2 -0.01 -0.02 0.06 -0.04 2.88 2.86 1ce4A17 ASN 6 HB3 -0.01 0.06 -0.08 -0.04 2.79 2.72 1ce4A17 ASN 6 HD21 -0.01 0.46 -0.15 -0.04 7.03 7.29 1ce4A17 ASN 6 HD22 -0.00 0.16 -0.16 -0.04 7.74 7.70 1ce4A17 ASN 7 H -0.01 0.06 0.10 -0.55 8.53 8.13 1ce4A17 ASN 7 HA -0.02 0.11 0.68 -0.75 4.76 4.78 1ce4A17 ASN 7 HB2 -0.01 0.02 0.10 -0.04 2.88 2.95 1ce4A17 ASN 7 HB3 -0.01 0.01 0.14 -0.04 2.79 2.88 1ce4A17 ASN 7 HD21 -0.01 0.05 0.13 -0.04 7.03 7.16 1ce4A17 ASN 7 HD22 -0.01 0.05 0.11 -0.04 7.74 7.85 1ce4A17 THR 8 H -0.01 0.06 0.09 -0.55 8.28 7.87 1ce4A17 THR 8 HA -0.01 -0.04 0.41 -0.75 4.39 4.00 1ce4A17 THR 8 HB -0.01 0.36 -0.08 -0.04 4.32 4.55 1ce4A17 THR 8 HG23 -0.00 -0.02 -0.10 -0.04 1.22 1.06 1ce4A17 ARG 9 H -0.01 0.67 -0.07 -0.55 8.46 8.50 1ce4A17 ARG 9 HA -0.00 -0.05 0.32 -0.75 4.34 3.86 1ce4A17 ARG 9 HB2 -0.01 -0.03 0.06 -0.04 1.90 1.88 1ce4A17 ARG 9 HB3 -0.02 0.23 0.04 -0.04 1.80 2.01 1ce4A17 ARG 9 HG2 -0.00 -0.01 -0.06 -0.04 1.67 1.55 1ce4A17 ARG 9 HG3 -0.01 -0.21 -0.24 -0.04 1.67 1.17 1ce4A17 ARG 9 HD2 -0.03 -0.06 -0.08 -0.04 3.22 3.01 1ce4A17 ARG 9 HD3 -0.04 0.06 0.01 -0.04 3.22 3.21 1ce4A17 LYS 10 H -0.01 0.53 0.29 -0.55 8.42 8.67 1ce4A17 LYS 10 HA -0.03 -0.03 0.30 -0.75 4.32 3.80 1ce4A17 LYS 10 HB2 -0.01 -0.08 0.05 -0.04 1.87 1.79 1ce4A17 LYS 10 HB3 -0.01 0.06 0.09 -0.04 1.79 1.89 1ce4A17 LYS 10 HG2 0.00 0.02 0.13 -0.04 1.46 1.57 1ce4A17 LYS 10 HG3 0.01 -0.01 -0.13 -0.04 1.46 1.29 1ce4A17 LYS 10 HD2 -0.00 0.05 0.06 -0.04 1.69 1.76 1ce4A17 LYS 10 HD3 0.00 -0.03 0.02 -0.04 1.68 1.64 1ce4A17 LYS 10 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.91 1ce4A17 LYS 10 HE3 -0.00 -0.01 0.00 -0.04 2.99 2.94 1ce4A17 SER 11 H -0.04 0.04 0.14 -0.55 8.46 8.05 1ce4A17 SER 11 HA -0.01 -0.08 0.36 -0.75 4.49 4.01 1ce4A17 SER 11 HB2 0.07 -0.06 -0.06 -0.04 3.95 3.85 1ce4A17 SER 11 HB3 0.07 0.21 0.29 -0.04 3.93 4.46 1ce4A17 ILE 12 H -0.17 0.01 0.07 -0.55 8.25 7.61 1ce4A17 ILE 12 HA -0.08 0.23 0.20 -0.75 4.18 3.78 1ce4A17 ILE 12 HB -0.18 -0.13 0.11 -0.04 1.89 1.65 1ce4A17 ILE 12 HG12 -0.07 0.17 -0.00 -0.04 1.49 1.55 1ce4A17 ILE 12 HG13 -0.09 -0.13 0.01 -0.04 1.21 0.97 1ce4A17 ILE 12 HG23 -0.09 0.01 -0.10 -0.04 0.93 0.71 1ce4A17 ILE 12 HD13 -0.08 -0.01 -0.01 -0.04 0.88 0.75 1ce4A17 HIS 13 H -0.04 -0.07 -0.16 -0.55 8.41 7.59 1ce4A17 HIS 13 HA -0.11 0.10 0.29 -0.75 4.63 4.15 1ce4A17 HIS 13 HB2 -0.01 0.15 0.04 -0.04 3.26 3.41 1ce4A17 HIS 13 HB3 -0.03 0.00 0.05 -0.04 3.20 3.18 1ce4A17 HIS 13 HD2 -0.00 0.05 0.03 -0.04 6.97 7.00 1ce4A17 HIS 13 HE1 0.01 0.02 0.02 -0.04 7.75 7.75 1ce4A17 ILE 14 H -0.26 0.02 0.04 -0.55 8.25 7.49 1ce4A17 ILE 14 HA -0.09 -0.02 0.26 -0.75 4.18 3.57 1ce4A17 ILE 14 HB 0.33 0.12 0.09 -0.04 1.89 2.39 1ce4A17 ILE 14 HG12 0.12 0.14 -0.67 -0.04 1.49 1.04 1ce4A17 ILE 14 HG13 0.27 0.04 -0.31 -0.04 1.21 1.17 1ce4A17 ILE 14 HG23 0.17 -0.04 -0.01 -0.04 0.93 1.01 1ce4A17 ILE 14 HD13 0.12 -0.02 -0.07 -0.04 0.88 0.88 1ce4A17 GLY 15 H 0.18 0.12 -0.17 -0.55 8.43 8.01 1ce4A17 GLY 15 HA2 0.13 0.10 0.16 -0.51 4.01 3.89 1ce4A17 GLY 15 HA3 0.04 0.14 0.64 -0.51 4.01 4.31 1ce4A17 PRO 16 HA -0.07 0.15 0.56 -0.51 4.44 4.56 1ce4A17 PRO 16 HB2 -0.04 0.05 0.04 -0.04 2.28 2.29 1ce4A17 PRO 16 HB3 -0.03 0.07 0.12 -0.04 2.02 2.14 1ce4A17 PRO 16 HG2 0.00 -0.02 0.07 -0.04 2.03 2.04 1ce4A17 PRO 16 HG3 0.00 0.09 0.05 -0.04 2.03 2.13 1ce4A17 PRO 16 HD2 0.00 0.13 -0.03 -0.04 3.68 3.74 1ce4A17 PRO 16 HD3 -0.00 0.19 0.11 -0.04 3.65 3.90 1ce4A17 GLY 17 H -0.08 0.14 -0.18 -0.55 8.43 7.76 1ce4A17 GLY 17 HA2 -0.91 0.11 0.37 -0.51 4.01 3.07 1ce4A17 GLY 17 HA3 -0.46 0.05 0.28 -0.51 4.01 3.38 1ce4A17 ARG 18 H -0.36 0.69 -0.48 -0.55 8.46 7.76 1ce4A17 ARG 18 HA -1.14 0.12 0.37 -0.75 4.34 2.94 1ce4A17 ARG 18 HB2 -0.34 -0.06 0.17 -0.04 1.90 1.63 1ce4A17 ARG 18 HB3 -0.51 0.00 0.07 -0.04 1.80 1.32 1ce4A17 ARG 18 HG2 -0.25 0.17 0.14 -0.04 1.67 1.69 1ce4A17 ARG 18 HG3 -0.22 -0.04 0.10 -0.04 1.67 1.47 1ce4A17 ARG 18 HD2 -0.50 -0.03 0.08 -0.04 3.22 2.73 1ce4A17 ARG 18 HD3 -0.12 0.03 0.07 -0.04 3.22 3.16 1ce4A17 ALA 19 H -0.44 0.14 -0.16 -0.55 8.40 7.39 1ce4A17 ALA 19 HA -0.12 0.09 0.36 -0.75 4.34 3.92 1ce4A17 ALA 19 HB3 -0.12 0.02 0.09 -0.04 1.41 1.35 1ce4A17 PHE 20 H -0.15 0.54 -0.65 -0.55 8.34 7.52 1ce4A17 PHE 20 HA 0.05 0.10 0.73 -0.75 4.62 4.74 1ce4A17 PHE 20 HB2 0.09 0.12 0.05 -0.04 3.15 3.37 1ce4A17 PHE 20 HB3 0.05 -0.03 0.15 -0.04 3.06 3.20 1ce4A17 PHE 20 HD2 0.02 0.08 -0.17 -0.04 7.28 7.17 1ce4A17 PHE 20 HE2 -0.00 0.01 -0.06 -0.04 7.38 7.29 1ce4A17 PHE 20 HZ -0.01 0.02 -0.04 -0.04 7.32 7.25 1ce4A17 TYR 21 H 0.24 0.36 0.02 -0.55 8.29 8.36 1ce4A17 TYR 21 HA 0.06 0.14 0.26 -0.75 4.56 4.26 1ce4A17 TYR 21 HB2 0.00 0.00 0.16 -0.04 3.06 3.19 1ce4A17 TYR 21 HB3 0.01 -0.08 0.14 -0.04 2.98 3.01 1ce4A17 TYR 21 HD2 -0.00 -0.09 0.03 -0.04 7.15 7.04 1ce4A17 TYR 21 HE2 -0.02 -0.14 0.01 -0.04 6.85 6.66 1ce4A17 THR 22 H 0.18 0.19 -0.94 -0.55 8.28 7.16 1ce4A17 THR 22 HA 0.08 -0.05 0.36 -0.75 4.39 4.02 1ce4A17 THR 22 HB 0.04 -0.10 0.04 -0.04 4.32 4.26 1ce4A17 THR 22 HG23 0.06 0.10 -0.17 -0.04 1.22 1.17 1ce4A17 THR 23 H 0.06 0.21 0.08 -0.55 8.28 8.08 1ce4A17 THR 23 HA 0.05 0.01 0.29 -0.75 4.39 3.98 1ce4A17 THR 23 HB 0.03 0.06 -0.02 -0.04 4.32 4.34 1ce4A17 THR 23 HG23 0.04 0.03 0.05 -0.04 1.22 1.30 1ce4A17 GLY 24 H 0.02 0.13 -0.08 -0.55 8.43 7.95 1ce4A17 GLY 24 HA2 0.01 0.01 0.31 -0.51 4.01 3.83 1ce4A17 GLY 24 HA3 0.01 0.12 0.13 -0.51 4.01 3.75 1ce4A17 GLU 25 H 0.02 0.37 -0.43 -0.55 8.60 8.02 1ce4A17 GLU 25 HA -0.00 0.04 0.75 -0.75 4.29 4.32 1ce4A17 GLU 25 HB2 -0.02 0.08 0.23 -0.04 2.09 2.34 1ce4A17 GLU 25 HB3 0.05 0.02 0.22 -0.04 1.99 2.24 1ce4A17 GLU 25 HG2 -0.00 -0.12 -0.05 -0.04 2.34 2.13 1ce4A17 GLU 25 HG3 -0.07 -0.05 0.09 -0.04 2.34 2.27 1ce4A17 ILE 26 H 0.08 0.54 0.05 -0.55 8.25 8.36 1ce4A17 ILE 26 HA 0.07 0.08 0.27 -0.75 4.18 3.85 1ce4A17 ILE 26 HB 0.05 -0.01 -0.05 -0.04 1.89 1.84 1ce4A17 ILE 26 HG12 0.18 0.15 -0.25 -0.04 1.49 1.52 1ce4A17 ILE 26 HG13 0.08 -0.10 -0.40 -0.04 1.21 0.75 1ce4A17 ILE 26 HG23 0.07 0.01 -0.01 -0.04 0.93 0.96 1ce4A17 ILE 26 HD13 0.09 -0.03 -0.22 -0.04 0.88 0.68 1ce4A17 ILE 27 H 0.03 0.47 0.07 -0.55 8.25 8.27 1ce4A17 ILE 27 HA -0.00 0.05 0.52 -0.75 4.18 4.00 1ce4A17 ILE 27 HB 0.02 -0.03 0.01 -0.04 1.89 1.85 1ce4A17 ILE 27 HG12 0.02 -0.01 -0.01 -0.04 1.49 1.46 1ce4A17 ILE 27 HG13 0.02 0.05 -0.01 -0.04 1.21 1.23 1ce4A17 ILE 27 HG23 0.01 0.01 -0.14 -0.04 0.93 0.77 1ce4A17 ILE 27 HD13 0.03 -0.01 -0.08 -0.04 0.88 0.77 1ce4A17 GLY 28 H 0.01 0.44 -0.42 -0.55 8.43 7.92 1ce4A17 GLY 28 HA2 -0.01 -0.06 0.39 -0.51 4.01 3.83 1ce4A17 GLY 28 HA3 -0.01 0.32 0.29 -0.51 4.01 4.10 1ce4A17 ASP 29 H -0.01 0.65 -0.27 -0.55 8.40 8.23 1ce4A17 ASP 29 HA -0.03 0.01 0.49 -0.75 4.63 4.34 1ce4A17 ASP 29 HB2 0.01 0.16 0.15 -0.04 2.71 3.00 1ce4A17 ASP 29 HB3 -0.01 0.08 0.12 -0.04 2.70 2.85 1ce4A17 ILE 30 H -0.06 0.45 -0.04 -0.55 8.25 8.05 1ce4A17 ILE 30 HA -0.23 0.02 0.39 -0.75 4.18 3.61 1ce4A17 ILE 30 HB -0.07 0.04 0.23 -0.04 1.89 2.05 1ce4A17 ILE 30 HG12 -0.05 -0.02 0.03 -0.04 1.49 1.41 1ce4A17 ILE 30 HG13 -0.04 0.12 0.10 -0.04 1.21 1.35 1ce4A17 ILE 30 HG23 -0.09 -0.01 -0.10 -0.04 0.93 0.70 1ce4A17 ILE 30 HD13 0.00 -0.04 -0.05 -0.04 0.88 0.75 1ce4A17 ARG 31 H -0.10 0.63 -0.23 -0.55 8.46 8.21 1ce4A17 ARG 31 HA -0.07 0.04 0.42 -0.75 4.34 3.98 1ce4A17 ARG 31 HB2 -0.03 0.09 0.10 -0.04 1.90 2.02 1ce4A17 ARG 31 HB3 -0.01 -0.03 -0.20 -0.04 1.80 1.52 1ce4A17 ARG 31 HG2 0.01 -0.08 -0.10 -0.04 1.67 1.46 1ce4A17 ARG 31 HG3 0.04 0.06 -0.10 -0.04 1.67 1.62 1ce4A17 ARG 31 HD2 0.06 0.01 -0.14 -0.04 3.22 3.11 1ce4A17 ARG 31 HD3 -0.01 0.16 -0.03 -0.04 3.22 3.30 1ce4A17 GLN 32 H -0.06 0.69 0.01 -0.55 8.47 8.57 1ce4A17 GLN 32 HA -0.01 -0.04 0.50 -0.75 4.36 4.05 1ce4A17 GLN 32 HB2 -0.04 0.07 0.31 -0.04 2.15 2.45 1ce4A17 GLN 32 HB3 -0.02 -0.08 0.08 -0.04 2.02 1.96 1ce4A17 GLN 32 HG2 -0.01 -0.05 0.21 -0.04 2.40 2.51 1ce4A17 GLN 32 HG3 -0.02 0.14 0.19 -0.04 2.39 2.66 1ce4A17 GLN 32 HE21 -0.01 0.02 0.04 -0.04 6.97 6.97 1ce4A17 GLN 32 HE22 -0.01 -0.06 0.02 -0.04 7.69 7.60 1ce4A17 ALA 33 H -0.12 0.62 -0.29 -0.55 8.40 8.06 1ce4A17 ALA 33 HA -0.01 0.02 0.56 -0.75 4.34 4.15 1ce4A17 ALA 33 HB3 -0.09 -0.01 0.10 -0.04 1.41 1.37 1ce4A17 HIS 34 H -0.02 0.56 -0.41 -0.55 8.41 7.99 1ce4A17 HIS 34 HA 0.00 0.08 0.79 -0.75 4.63 4.74 1ce4A17 HIS 34 HB2 0.01 0.09 0.16 -0.04 3.26 3.47 1ce4A17 HIS 34 HB3 0.00 -0.10 0.20 -0.04 3.20 3.26 1ce4A17 HIS 34 HD2 0.00 0.11 -0.24 -0.04 6.97 6.80 1ce4A17 HIS 34 HE1 0.01 -0.11 -0.07 -0.04 7.75 7.53 1ce4A17 CYS 35 H 0.05 0.21 -0.39 -0.55 8.50 7.82 1ce4A17 CYS 35 HA 0.04 0.26 0.24 -0.75 4.58 4.36 1ce4A17 CYS 35 HB2 0.02 0.05 0.13 -0.04 2.97 3.13 1ce4A17 CYS 35 HB3 0.02 0.06 0.15 -0.04 2.97 3.16