============================================================================= 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 16.049 11.526 5.347 -99.200 -91.000 PHE 20 1.000 25.849 9.915 5.413 -99.200 -91.000 TYR 21 0.840 19.253 6.678 0.345 -99.200 -91.000 HIS 34 0.900 9.969 -6.139 -2.533 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ce4A1 CYS 1 HA -0.01 0.11 0.24 -0.75 4.58 4.16 1ce4A1 CYS 1 HB2 -0.00 -0.08 -0.16 -0.04 2.97 2.68 1ce4A1 CYS 1 HB3 -0.01 0.06 0.02 -0.04 2.97 3.00 1ce4A1 THR 2 H -0.03 0.79 0.29 -0.55 8.28 8.78 1ce4A1 THR 2 HA -0.02 0.02 0.33 -0.75 4.39 3.97 1ce4A1 THR 2 HB -0.03 -0.08 -0.07 -0.04 4.32 4.10 1ce4A1 THR 2 HG23 -0.02 -0.02 0.03 -0.04 1.22 1.17 1ce4A1 ARG 3 H -0.02 0.14 0.04 -0.55 8.46 8.07 1ce4A1 ARG 3 HA -0.02 0.16 0.55 -0.75 4.34 4.28 1ce4A1 ARG 3 HB2 -0.01 0.02 0.01 -0.04 1.90 1.88 1ce4A1 ARG 3 HB3 -0.01 -0.01 0.14 -0.04 1.80 1.87 1ce4A1 ARG 3 HG2 -0.01 0.01 0.09 -0.04 1.67 1.72 1ce4A1 ARG 3 HG3 -0.01 0.03 0.01 -0.04 1.67 1.66 1ce4A1 ARG 3 HD2 -0.01 0.01 0.01 -0.04 3.22 3.19 1ce4A1 ARG 3 HD3 -0.01 -0.02 0.04 -0.04 3.22 3.19 1ce4A1 PRO 4 HA -0.03 0.12 0.66 -0.51 4.44 4.69 1ce4A1 PRO 4 HB2 -0.04 -0.02 0.10 -0.04 2.28 2.27 1ce4A1 PRO 4 HB3 -0.03 0.03 0.11 -0.04 2.02 2.08 1ce4A1 PRO 4 HG2 -0.05 0.02 0.13 -0.04 2.03 2.09 1ce4A1 PRO 4 HG3 -0.04 0.10 0.02 -0.04 2.03 2.06 1ce4A1 PRO 4 HD2 -0.04 0.41 -0.46 -0.04 3.68 3.55 1ce4A1 PRO 4 HD3 -0.03 0.07 -0.22 -0.04 3.65 3.43 1ce4A1 ASN 5 H -0.05 0.18 0.06 -0.55 8.53 8.17 1ce4A1 ASN 5 HA -0.06 0.08 0.39 -0.75 4.76 4.42 1ce4A1 ASN 5 HB2 -0.06 0.08 -0.02 -0.04 2.88 2.84 1ce4A1 ASN 5 HB3 -0.08 0.06 -0.01 -0.04 2.79 2.73 1ce4A1 ASN 5 HD21 -0.08 0.39 0.09 -0.04 7.03 7.39 1ce4A1 ASN 5 HD22 -0.06 0.56 -0.11 -0.04 7.74 8.09 1ce4A1 ASN 6 H -0.03 0.18 -0.08 -0.55 8.53 8.05 1ce4A1 ASN 6 HA -0.02 0.04 0.38 -0.75 4.76 4.41 1ce4A1 ASN 6 HB2 -0.01 0.00 0.14 -0.04 2.88 2.97 1ce4A1 ASN 6 HB3 -0.01 0.00 0.12 -0.04 2.79 2.86 1ce4A1 ASN 6 HD21 -0.02 -0.03 -0.04 -0.04 7.03 6.89 1ce4A1 ASN 6 HD22 -0.02 -0.07 -0.05 -0.04 7.74 7.57 1ce4A1 ASN 7 H -0.02 0.36 -0.58 -0.55 8.53 7.75 1ce4A1 ASN 7 HA -0.01 0.10 0.35 -0.75 4.76 4.45 1ce4A1 ASN 7 HB2 -0.01 -0.08 -0.09 -0.04 2.88 2.67 1ce4A1 ASN 7 HB3 -0.01 -0.01 0.10 -0.04 2.79 2.84 1ce4A1 ASN 7 HD21 -0.02 0.36 -0.11 -0.04 7.03 7.22 1ce4A1 ASN 7 HD22 -0.01 -0.06 -0.14 -0.04 7.74 7.48 1ce4A1 THR 8 H -0.03 0.40 -0.40 -0.55 8.28 7.71 1ce4A1 THR 8 HA -0.04 -0.20 0.02 -0.75 4.39 3.41 1ce4A1 THR 8 HB -0.01 0.08 -0.11 -0.04 4.32 4.24 1ce4A1 THR 8 HG23 -0.07 0.01 -0.04 -0.04 1.22 1.08 1ce4A1 ARG 9 H -0.02 -0.04 -0.37 -0.55 8.46 7.47 1ce4A1 ARG 9 HA -0.01 0.19 0.32 -0.75 4.34 4.10 1ce4A1 ARG 9 HB2 -0.02 -0.16 0.12 -0.04 1.90 1.80 1ce4A1 ARG 9 HB3 -0.01 0.03 -0.01 -0.04 1.80 1.77 1ce4A1 ARG 9 HG2 -0.01 0.05 -0.07 -0.04 1.67 1.60 1ce4A1 ARG 9 HG3 -0.01 -0.04 -0.28 -0.04 1.67 1.29 1ce4A1 ARG 9 HD2 -0.01 0.16 0.10 -0.04 3.22 3.43 1ce4A1 ARG 9 HD3 -0.02 -0.09 0.11 -0.04 3.22 3.18 1ce4A1 LYS 10 H -0.03 0.05 -0.02 -0.55 8.42 7.86 1ce4A1 LYS 10 HA -0.05 0.09 0.60 -0.75 4.32 4.21 1ce4A1 LYS 10 HB2 -0.04 -0.05 0.17 -0.04 1.87 1.91 1ce4A1 LYS 10 HB3 -0.05 0.04 0.13 -0.04 1.79 1.87 1ce4A1 LYS 10 HG2 -0.03 -0.04 0.01 -0.04 1.46 1.36 1ce4A1 LYS 10 HG3 -0.03 0.04 0.03 -0.04 1.46 1.45 1ce4A1 LYS 10 HD2 -0.05 0.01 0.02 -0.04 1.69 1.63 1ce4A1 LYS 10 HD3 -0.04 0.02 -0.01 -0.04 1.68 1.60 1ce4A1 LYS 10 HE2 -0.02 0.01 -0.03 -0.04 2.99 2.90 1ce4A1 LYS 10 HE3 -0.03 0.01 -0.01 -0.04 2.99 2.93 1ce4A1 SER 11 H -0.02 0.59 -0.19 -0.55 8.46 8.29 1ce4A1 SER 11 HA 0.06 -0.07 0.22 -0.75 4.49 3.94 1ce4A1 SER 11 HB2 -0.03 0.12 0.32 -0.04 3.95 4.32 1ce4A1 SER 11 HB3 -0.07 -0.04 -0.04 -0.04 3.93 3.74 1ce4A1 ILE 12 H 0.06 0.02 0.20 -0.55 8.25 7.98 1ce4A1 ILE 12 HA 0.14 0.21 0.73 -0.75 4.18 4.50 1ce4A1 ILE 12 HB 0.06 -0.02 -0.02 -0.04 1.89 1.87 1ce4A1 ILE 12 HG12 0.03 0.29 -0.11 -0.04 1.49 1.65 1ce4A1 ILE 12 HG13 0.02 -0.11 0.14 -0.04 1.21 1.22 1ce4A1 ILE 12 HG23 0.05 0.02 0.07 -0.04 0.93 1.03 1ce4A1 ILE 12 HD13 0.01 -0.02 0.05 -0.04 0.88 0.88 1ce4A1 HIS 13 H 0.25 -0.06 0.13 -0.55 8.41 8.18 1ce4A1 HIS 13 HA 0.03 0.07 0.32 -0.75 4.63 4.30 1ce4A1 HIS 13 HB2 0.04 0.06 0.03 -0.04 3.26 3.35 1ce4A1 HIS 13 HB3 0.04 -0.02 0.16 -0.04 3.20 3.34 1ce4A1 HIS 13 HD2 0.13 -0.06 -0.07 -0.04 6.97 6.92 1ce4A1 HIS 13 HE1 0.07 0.02 0.00 -0.04 7.75 7.80 1ce4A1 ILE 14 H -0.05 -0.03 -0.17 -0.55 8.25 7.46 1ce4A1 ILE 14 HA -0.02 0.14 0.60 -0.75 4.18 4.15 1ce4A1 ILE 14 HB -0.21 0.01 -0.12 -0.04 1.89 1.54 1ce4A1 ILE 14 HG12 -0.02 0.03 -0.09 -0.04 1.49 1.37 1ce4A1 ILE 14 HG13 -0.03 0.03 -0.06 -0.04 1.21 1.11 1ce4A1 ILE 14 HG23 -0.07 0.00 -0.20 -0.04 0.93 0.61 1ce4A1 ILE 14 HD13 -0.57 -0.00 -0.14 -0.04 0.88 0.13 1ce4A1 GLY 15 H -0.15 0.04 -0.27 -0.55 8.43 7.51 1ce4A1 GLY 15 HA2 -0.04 0.04 0.22 -0.51 4.01 3.72 1ce4A1 GLY 15 HA3 -0.03 0.26 0.69 -0.51 4.01 4.43 1ce4A1 PRO 16 HA -0.09 0.13 0.41 -0.51 4.44 4.38 1ce4A1 PRO 16 HB2 -0.06 0.04 0.02 -0.04 2.28 2.24 1ce4A1 PRO 16 HB3 -0.04 0.07 0.10 -0.04 2.02 2.11 1ce4A1 PRO 16 HG2 -0.05 -0.07 0.04 -0.04 2.03 1.92 1ce4A1 PRO 16 HG3 -0.02 0.11 0.03 -0.04 2.03 2.11 1ce4A1 PRO 16 HD2 -0.05 0.16 -0.26 -0.04 3.68 3.49 1ce4A1 PRO 16 HD3 -0.03 0.21 0.07 -0.04 3.65 3.85 1ce4A1 GLY 17 H -0.20 0.16 -0.21 -0.55 8.43 7.64 1ce4A1 GLY 17 HA2 -0.61 0.17 0.60 -0.51 4.01 3.66 1ce4A1 GLY 17 HA3 -0.91 0.04 0.30 -0.51 4.01 2.93 1ce4A1 ARG 18 H -0.35 0.55 -0.61 -0.55 8.46 7.50 1ce4A1 ARG 18 HA -0.47 0.01 0.20 -0.75 4.34 3.33 1ce4A1 ARG 18 HB2 -0.25 -0.01 0.03 -0.04 1.90 1.63 1ce4A1 ARG 18 HB3 -0.17 0.23 0.14 -0.04 1.80 1.95 1ce4A1 ARG 18 HG2 -0.22 -0.15 0.06 -0.04 1.67 1.31 1ce4A1 ARG 18 HG3 -0.09 0.04 0.04 -0.04 1.67 1.61 1ce4A1 ARG 18 HD2 -0.17 0.24 0.13 -0.04 3.22 3.38 1ce4A1 ARG 18 HD3 -0.26 -0.13 0.14 -0.04 3.22 2.93 1ce4A1 ALA 19 H -0.49 0.15 -0.25 -0.55 8.40 7.27 1ce4A1 ALA 19 HA -0.32 0.07 0.17 -0.75 4.34 3.51 1ce4A1 ALA 19 HB3 -0.07 0.02 0.08 -0.04 1.41 1.39 1ce4A1 PHE 20 H -0.50 0.63 -0.39 -0.55 8.34 7.53 1ce4A1 PHE 20 HA -0.09 0.04 0.59 -0.75 4.62 4.40 1ce4A1 PHE 20 HB2 -0.20 0.04 0.04 -0.04 3.15 2.99 1ce4A1 PHE 20 HB3 -0.14 -0.03 0.14 -0.04 3.06 3.00 1ce4A1 PHE 20 HD2 -0.09 -0.03 -0.09 -0.04 7.28 7.03 1ce4A1 PHE 20 HE2 -0.06 0.00 -0.01 -0.04 7.38 7.27 1ce4A1 PHE 20 HZ -0.05 0.02 0.00 -0.04 7.32 7.25 1ce4A1 TYR 21 H -0.52 0.53 -0.19 -0.55 8.29 7.55 1ce4A1 TYR 21 HA -0.07 0.04 0.60 -0.75 4.56 4.37 1ce4A1 TYR 21 HB2 0.16 -0.03 0.08 -0.04 3.06 3.24 1ce4A1 TYR 21 HB3 0.14 -0.07 0.02 -0.04 2.98 3.02 1ce4A1 TYR 21 HD2 0.05 -0.02 -0.12 -0.04 7.15 7.01 1ce4A1 TYR 21 HE2 0.00 -0.03 -0.07 -0.04 6.85 6.71 1ce4A1 THR 22 H 0.24 0.22 -0.49 -0.55 8.28 7.70 1ce4A1 THR 22 HA 0.14 0.03 0.36 -0.75 4.39 4.17 1ce4A1 THR 22 HB 0.09 -0.06 0.03 -0.04 4.32 4.34 1ce4A1 THR 22 HG23 0.13 0.05 -0.27 -0.04 1.22 1.08 1ce4A1 THR 23 H 0.09 0.19 0.14 -0.55 8.28 8.16 1ce4A1 THR 23 HA 0.08 0.08 0.27 -0.75 4.39 4.06 1ce4A1 THR 23 HB 0.04 0.08 0.04 -0.04 4.32 4.44 1ce4A1 THR 23 HG23 0.06 0.03 0.08 -0.04 1.22 1.36 1ce4A1 GLY 24 H 0.05 0.10 0.02 -0.55 8.43 8.05 1ce4A1 GLY 24 HA2 0.02 0.06 0.40 -0.51 4.01 3.98 1ce4A1 GLY 24 HA3 0.03 0.07 0.26 -0.51 4.01 3.87 1ce4A1 GLU 25 H 0.06 0.29 -0.44 -0.55 8.60 7.96 1ce4A1 GLU 25 HA -0.00 0.03 0.47 -0.75 4.29 4.03 1ce4A1 GLU 25 HB2 0.10 -0.01 0.22 -0.04 2.09 2.36 1ce4A1 GLU 25 HB3 0.07 0.07 0.14 -0.04 1.99 2.23 1ce4A1 GLU 25 HG2 -0.02 0.11 0.03 -0.04 2.34 2.42 1ce4A1 GLU 25 HG3 -0.00 -0.09 0.03 -0.04 2.34 2.25 1ce4A1 ILE 26 H -0.01 0.51 0.05 -0.55 8.25 8.26 1ce4A1 ILE 26 HA -0.19 0.04 0.40 -0.75 4.18 3.68 1ce4A1 ILE 26 HB -0.06 0.01 -0.03 -0.04 1.89 1.77 1ce4A1 ILE 26 HG12 0.07 0.04 -0.23 -0.04 1.49 1.33 1ce4A1 ILE 26 HG13 0.04 0.09 0.01 -0.04 1.21 1.31 1ce4A1 ILE 26 HG23 -0.53 0.00 -0.01 -0.04 0.93 0.35 1ce4A1 ILE 26 HD13 0.19 -0.03 -0.14 -0.04 0.88 0.86 1ce4A1 ILE 27 H -0.01 0.68 -0.09 -0.55 8.25 8.29 1ce4A1 ILE 27 HA -0.02 0.01 0.44 -0.75 4.18 3.86 1ce4A1 ILE 27 HB 0.01 0.12 -0.02 -0.04 1.89 1.96 1ce4A1 ILE 27 HG12 0.02 -0.05 -0.06 -0.04 1.49 1.36 1ce4A1 ILE 27 HG13 0.02 0.01 -0.01 -0.04 1.21 1.20 1ce4A1 ILE 27 HG23 0.01 0.00 -0.13 -0.04 0.93 0.77 1ce4A1 ILE 27 HD13 0.02 0.01 -0.03 -0.04 0.88 0.83 1ce4A1 GLY 28 H -0.02 0.47 -0.20 -0.55 8.43 8.14 1ce4A1 GLY 28 HA2 -0.03 -0.02 0.47 -0.51 4.01 3.93 1ce4A1 GLY 28 HA3 -0.03 0.12 0.42 -0.51 4.01 4.02 1ce4A1 ASP 29 H -0.06 0.81 0.00 -0.55 8.40 8.60 1ce4A1 ASP 29 HA -0.08 -0.06 0.42 -0.75 4.63 4.16 1ce4A1 ASP 29 HB2 -0.10 0.20 0.25 -0.04 2.71 3.02 1ce4A1 ASP 29 HB3 -0.10 -0.06 0.05 -0.04 2.70 2.54 1ce4A1 ILE 30 H -0.10 0.65 -0.06 -0.55 8.25 8.18 1ce4A1 ILE 30 HA -0.18 -0.01 0.49 -0.75 4.18 3.73 1ce4A1 ILE 30 HB -0.07 0.09 0.22 -0.04 1.89 2.09 1ce4A1 ILE 30 HG12 -0.05 -0.04 0.02 -0.04 1.49 1.37 1ce4A1 ILE 30 HG13 -0.08 0.04 0.06 -0.04 1.21 1.19 1ce4A1 ILE 30 HG23 0.01 -0.02 -0.06 -0.04 0.93 0.82 1ce4A1 ILE 30 HD13 -0.02 -0.04 -0.12 -0.04 0.88 0.66 1ce4A1 ARG 31 H -0.14 0.61 -0.13 -0.55 8.46 8.25 1ce4A1 ARG 31 HA -0.24 -0.01 0.47 -0.75 4.34 3.80 1ce4A1 ARG 31 HB2 -0.05 0.09 0.21 -0.04 1.90 2.11 1ce4A1 ARG 31 HB3 -0.00 -0.04 0.05 -0.04 1.80 1.77 1ce4A1 ARG 31 HG2 -0.01 0.03 -0.11 -0.04 1.67 1.54 1ce4A1 ARG 31 HG3 0.02 -0.07 0.00 -0.04 1.67 1.59 1ce4A1 ARG 31 HD2 0.06 -0.07 -0.02 -0.04 3.22 3.14 1ce4A1 ARG 31 HD3 0.15 -0.01 0.01 -0.04 3.22 3.34 1ce4A1 GLN 32 H -0.12 0.67 0.01 -0.55 8.47 8.48 1ce4A1 GLN 32 HA -0.05 0.00 0.32 -0.75 4.36 3.87 1ce4A1 GLN 32 HB2 -0.08 0.10 0.20 -0.04 2.15 2.33 1ce4A1 GLN 32 HB3 -0.06 -0.02 0.02 -0.04 2.02 1.92 1ce4A1 GLN 32 HG2 -0.04 0.02 -0.12 -0.04 2.40 2.22 1ce4A1 GLN 32 HG3 -0.05 0.05 0.02 -0.04 2.39 2.37 1ce4A1 GLN 32 HE21 -0.03 0.06 -0.07 -0.04 6.97 6.90 1ce4A1 GLN 32 HE22 -0.03 -0.06 -0.05 -0.04 7.69 7.51 1ce4A1 ALA 33 H -0.22 0.33 -0.44 -0.55 8.40 7.53 1ce4A1 ALA 33 HA -0.06 0.04 0.57 -0.75 4.34 4.14 1ce4A1 ALA 33 HB3 -0.12 0.01 0.15 -0.04 1.41 1.41 1ce4A1 HIS 34 H -0.12 0.61 -0.33 -0.55 8.41 8.03 1ce4A1 HIS 34 HA -0.01 0.04 0.31 -0.75 4.63 4.21 1ce4A1 HIS 34 HB2 -0.01 0.14 0.22 -0.04 3.26 3.58 1ce4A1 HIS 34 HB3 -0.00 -0.10 0.21 -0.04 3.20 3.26 1ce4A1 HIS 34 HD2 -0.01 -0.03 -0.13 -0.04 6.97 6.76 1ce4A1 HIS 34 HE1 -0.01 -0.11 -0.14 -0.04 7.75 7.45 1ce4A1 CYS 35 H 0.05 0.52 -0.53 -0.55 8.50 7.99 1ce4A1 CYS 35 HA 0.03 0.15 0.21 -0.75 4.58 4.22 1ce4A1 CYS 35 HB2 0.01 0.09 -0.05 -0.04 2.97 2.97 1ce4A1 CYS 35 HB3 0.01 -0.01 0.04 -0.04 2.97 2.97