============================================================================= 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 15.350 11.563 5.039 -99.200 -91.000 PHE 20 1.000 24.146 8.037 -1.826 -99.200 -91.000 TYR 21 0.840 15.012 6.516 0.441 -99.200 -91.000 HIS 34 0.900 11.875 -7.203 -2.768 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ce4A6 CYS 1 HA -0.04 0.09 0.00 -0.75 4.58 3.88 1ce4A6 CYS 1 HB2 -0.02 -0.05 -0.02 -0.04 2.97 2.85 1ce4A6 CYS 1 HB3 -0.01 -0.12 0.10 -0.04 2.97 2.90 1ce4A6 THR 2 H -0.02 0.06 0.02 -0.55 8.28 7.79 1ce4A6 THR 2 HA -0.03 0.11 0.43 -0.75 4.39 4.14 1ce4A6 THR 2 HB -0.01 0.10 0.11 -0.04 4.32 4.48 1ce4A6 THR 2 HG23 -0.01 -0.00 0.01 -0.04 1.22 1.18 1ce4A6 ARG 3 H -0.02 0.10 0.04 -0.55 8.46 8.03 1ce4A6 ARG 3 HA -0.02 0.16 0.59 -0.75 4.34 4.32 1ce4A6 ARG 3 HB2 -0.02 0.04 0.04 -0.04 1.90 1.92 1ce4A6 ARG 3 HB3 -0.01 0.03 0.11 -0.04 1.80 1.89 1ce4A6 ARG 3 HG2 -0.01 -0.19 0.06 -0.04 1.67 1.50 1ce4A6 ARG 3 HG3 -0.01 0.05 -0.01 -0.04 1.67 1.66 1ce4A6 ARG 3 HD2 -0.01 0.02 0.01 -0.04 3.22 3.20 1ce4A6 ARG 3 HD3 -0.01 0.01 0.04 -0.04 3.22 3.22 1ce4A6 PRO 4 HA -0.00 0.08 0.20 -0.51 4.44 4.20 1ce4A6 PRO 4 HB2 -0.00 0.05 -0.02 -0.04 2.28 2.27 1ce4A6 PRO 4 HB3 -0.00 0.03 0.03 -0.04 2.02 2.03 1ce4A6 PRO 4 HG2 -0.00 -0.08 0.01 -0.04 2.03 1.91 1ce4A6 PRO 4 HG3 -0.01 0.14 -0.06 -0.04 2.03 2.06 1ce4A6 PRO 4 HD2 -0.02 0.40 -0.35 -0.04 3.68 3.67 1ce4A6 PRO 4 HD3 -0.01 -0.01 -0.45 -0.04 3.65 3.13 1ce4A6 ASN 5 H -0.00 0.20 -0.12 -0.55 8.53 8.06 1ce4A6 ASN 5 HA 0.00 0.09 0.38 -0.75 4.76 4.48 1ce4A6 ASN 5 HB2 0.01 -0.15 -0.34 -0.04 2.88 2.35 1ce4A6 ASN 5 HB3 0.01 0.12 -0.04 -0.04 2.79 2.84 1ce4A6 ASN 5 HD21 -0.00 0.11 -0.13 -0.04 7.03 6.96 1ce4A6 ASN 5 HD22 -0.01 0.08 -0.08 -0.04 7.74 7.69 1ce4A6 ASN 6 H -0.00 0.42 -0.72 -0.55 8.53 7.68 1ce4A6 ASN 6 HA -0.00 0.05 0.23 -0.75 4.76 4.29 1ce4A6 ASN 6 HB2 -0.00 0.10 -0.22 -0.04 2.88 2.72 1ce4A6 ASN 6 HB3 -0.00 -0.06 0.20 -0.04 2.79 2.89 1ce4A6 ASN 6 HD21 -0.00 0.46 0.07 -0.04 7.03 7.52 1ce4A6 ASN 6 HD22 -0.00 -0.14 0.00 -0.04 7.74 7.55 1ce4A6 ASN 7 H 0.00 0.02 -0.45 -0.55 8.53 7.56 1ce4A6 ASN 7 HA 0.00 -0.02 0.18 -0.75 4.76 4.17 1ce4A6 ASN 7 HB2 -0.00 0.15 0.23 -0.04 2.88 3.22 1ce4A6 ASN 7 HB3 0.00 -0.06 0.18 -0.04 2.79 2.88 1ce4A6 ASN 7 HD21 0.00 -0.05 0.01 -0.04 7.03 6.95 1ce4A6 ASN 7 HD22 -0.00 0.01 -0.06 -0.04 7.74 7.65 1ce4A6 THR 8 H 0.00 0.64 -0.27 -0.55 8.28 8.10 1ce4A6 THR 8 HA -0.00 0.10 0.49 -0.75 4.39 4.23 1ce4A6 THR 8 HB 0.00 -0.10 0.27 -0.04 4.32 4.46 1ce4A6 THR 8 HG23 -0.00 -0.02 0.09 -0.04 1.22 1.25 1ce4A6 ARG 9 H 0.00 0.71 -0.53 -0.55 8.46 8.09 1ce4A6 ARG 9 HA 0.03 0.09 0.19 -0.75 4.34 3.90 1ce4A6 ARG 9 HB2 0.04 -0.06 0.04 -0.04 1.90 1.88 1ce4A6 ARG 9 HB3 0.03 0.01 -0.09 -0.04 1.80 1.70 1ce4A6 ARG 9 HG2 0.01 0.03 0.00 -0.04 1.67 1.67 1ce4A6 ARG 9 HG3 0.00 0.08 0.09 -0.04 1.67 1.80 1ce4A6 ARG 9 HD2 0.02 -0.04 -0.01 -0.04 3.22 3.15 1ce4A6 ARG 9 HD3 0.01 0.05 0.03 -0.04 3.22 3.27 1ce4A6 LYS 10 H 0.01 0.60 0.24 -0.55 8.42 8.72 1ce4A6 LYS 10 HA -0.05 0.02 0.37 -0.75 4.32 3.91 1ce4A6 LYS 10 HB2 0.00 0.05 0.21 -0.04 1.87 2.09 1ce4A6 LYS 10 HB3 -0.03 -0.03 0.15 -0.04 1.79 1.85 1ce4A6 LYS 10 HG2 -0.02 -0.03 -0.03 -0.04 1.46 1.34 1ce4A6 LYS 10 HG3 -0.01 0.08 -0.10 -0.04 1.46 1.39 1ce4A6 LYS 10 HD2 -0.01 -0.01 0.02 -0.04 1.69 1.65 1ce4A6 LYS 10 HD3 0.00 0.05 0.07 -0.04 1.68 1.75 1ce4A6 LYS 10 HE2 -0.01 -0.03 0.02 -0.04 2.99 2.93 1ce4A6 LYS 10 HE3 -0.00 0.00 0.02 -0.04 2.99 2.97 1ce4A6 SER 11 H -0.09 0.61 -0.01 -0.55 8.46 8.43 1ce4A6 SER 11 HA -0.38 0.08 0.40 -0.75 4.49 3.84 1ce4A6 SER 11 HB2 -0.21 0.18 -0.03 -0.04 3.95 3.85 1ce4A6 SER 11 HB3 -0.18 -0.02 0.04 -0.04 3.93 3.74 1ce4A6 ILE 12 H -0.36 0.23 0.04 -0.55 8.25 7.60 1ce4A6 ILE 12 HA -0.12 0.12 0.29 -0.75 4.18 3.71 1ce4A6 ILE 12 HB -0.18 0.02 0.08 -0.04 1.89 1.77 1ce4A6 ILE 12 HG12 -0.16 -0.04 0.06 -0.04 1.49 1.31 1ce4A6 ILE 12 HG13 -0.08 0.05 0.02 -0.04 1.21 1.16 1ce4A6 ILE 12 HG23 -0.05 0.02 0.04 -0.04 0.93 0.90 1ce4A6 ILE 12 HD13 -0.07 0.01 -0.01 -0.04 0.88 0.76 1ce4A6 HIS 13 H -0.82 0.01 -0.51 -0.55 8.41 6.55 1ce4A6 HIS 13 HA -0.03 0.04 0.36 -0.75 4.63 4.25 1ce4A6 HIS 13 HB2 -0.15 -0.02 -0.07 -0.04 3.26 2.98 1ce4A6 HIS 13 HB3 -0.06 0.07 -0.10 -0.04 3.20 3.07 1ce4A6 HIS 13 HD2 -0.05 0.02 -0.02 -0.04 6.97 6.87 1ce4A6 HIS 13 HE1 -0.12 0.05 0.02 -0.04 7.75 7.66 1ce4A6 ILE 14 H 0.02 0.30 -0.14 -0.55 8.25 7.88 1ce4A6 ILE 14 HA 0.12 0.15 0.67 -0.75 4.18 4.36 1ce4A6 ILE 14 HB 0.25 -0.08 -0.06 -0.04 1.89 1.96 1ce4A6 ILE 14 HG12 0.25 -0.08 -0.42 -0.04 1.49 1.20 1ce4A6 ILE 14 HG13 0.13 -0.03 -0.40 -0.04 1.21 0.87 1ce4A6 ILE 14 HG23 0.22 0.00 -0.22 -0.04 0.93 0.89 1ce4A6 ILE 14 HD13 -0.04 0.04 -0.23 -0.04 0.88 0.61 1ce4A6 GLY 15 H 0.02 0.40 0.10 -0.55 8.43 8.40 1ce4A6 GLY 15 HA2 0.13 0.01 0.23 -0.51 4.01 3.87 1ce4A6 GLY 15 HA3 0.05 0.07 0.30 -0.51 4.01 3.91 1ce4A6 PRO 16 HA 0.00 0.04 0.50 -0.51 4.44 4.47 1ce4A6 PRO 16 HB2 0.03 0.03 0.05 -0.04 2.28 2.34 1ce4A6 PRO 16 HB3 0.02 0.01 0.15 -0.04 2.02 2.15 1ce4A6 PRO 16 HG2 0.06 0.13 0.13 -0.04 2.03 2.31 1ce4A6 PRO 16 HG3 0.03 0.01 0.07 -0.04 2.03 2.11 1ce4A6 PRO 16 HD2 0.04 0.09 -0.08 -0.04 3.68 3.69 1ce4A6 PRO 16 HD3 0.03 0.08 0.14 -0.04 3.65 3.86 1ce4A6 GLY 17 H 0.06 0.77 -0.11 -0.55 8.43 8.60 1ce4A6 GLY 17 HA2 -0.40 0.05 0.43 -0.51 4.01 3.58 1ce4A6 GLY 17 HA3 -0.01 0.04 0.30 -0.51 4.01 3.83 1ce4A6 ARG 18 H -0.13 0.76 -0.32 -0.55 8.46 8.23 1ce4A6 ARG 18 HA 0.02 0.05 0.17 -0.75 4.34 3.83 1ce4A6 ARG 18 HB2 -0.11 0.13 0.09 -0.04 1.90 1.97 1ce4A6 ARG 18 HB3 -0.16 0.03 0.12 -0.04 1.80 1.75 1ce4A6 ARG 18 HG2 -0.56 -0.04 0.08 -0.04 1.67 1.11 1ce4A6 ARG 18 HG3 -0.22 0.03 0.01 -0.04 1.67 1.45 1ce4A6 ARG 18 HD2 -0.18 0.03 -0.06 -0.04 3.22 2.97 1ce4A6 ARG 18 HD3 -0.20 -0.03 -0.24 -0.04 3.22 2.70 1ce4A6 ALA 19 H -0.41 0.10 -0.89 -0.55 8.40 6.65 1ce4A6 ALA 19 HA -0.09 0.16 0.67 -0.75 4.34 4.33 1ce4A6 ALA 19 HB3 -0.19 0.02 0.00 -0.04 1.41 1.20 1ce4A6 PHE 20 H -0.03 0.56 -0.05 -0.55 8.34 8.26 1ce4A6 PHE 20 HA 0.06 0.12 0.68 -0.75 4.62 4.72 1ce4A6 PHE 20 HB2 0.09 0.16 0.06 -0.04 3.15 3.42 1ce4A6 PHE 20 HB3 0.04 -0.01 0.12 -0.04 3.06 3.17 1ce4A6 PHE 20 HD2 0.04 0.09 -0.09 -0.04 7.28 7.28 1ce4A6 PHE 20 HE2 0.02 0.02 -0.04 -0.04 7.38 7.35 1ce4A6 PHE 20 HZ 0.02 0.02 -0.03 -0.04 7.32 7.28 1ce4A6 TYR 21 H 0.35 0.14 -0.26 -0.55 8.29 7.97 1ce4A6 TYR 21 HA 0.08 0.01 0.21 -0.75 4.56 4.11 1ce4A6 TYR 21 HB2 0.01 0.14 -0.04 -0.04 3.06 3.13 1ce4A6 TYR 21 HB3 0.02 -0.06 -0.19 -0.04 2.98 2.71 1ce4A6 TYR 21 HD2 0.01 -0.06 -0.16 -0.04 7.15 6.91 1ce4A6 TYR 21 HE2 0.01 0.04 -0.07 -0.04 6.85 6.79 1ce4A6 THR 22 H 0.14 0.18 -1.04 -0.55 8.28 7.01 1ce4A6 THR 22 HA 0.04 0.03 0.32 -0.75 4.39 4.03 1ce4A6 THR 22 HB -0.02 -0.05 0.13 -0.04 4.32 4.33 1ce4A6 THR 22 HG23 -0.12 0.05 -0.13 -0.04 1.22 0.97 1ce4A6 THR 23 H 0.04 0.21 0.08 -0.55 8.28 8.05 1ce4A6 THR 23 HA 0.05 0.10 0.18 -0.75 4.39 3.96 1ce4A6 THR 23 HB 0.02 0.09 0.02 -0.04 4.32 4.41 1ce4A6 THR 23 HG23 0.03 0.03 0.07 -0.04 1.22 1.31 1ce4A6 GLY 24 H 0.02 0.12 0.02 -0.55 8.43 8.04 1ce4A6 GLY 24 HA2 0.02 0.07 0.41 -0.51 4.01 4.00 1ce4A6 GLY 24 HA3 0.02 0.07 0.27 -0.51 4.01 3.86 1ce4A6 GLU 25 H 0.05 0.16 -0.54 -0.55 8.60 7.73 1ce4A6 GLU 25 HA 0.10 0.03 0.39 -0.75 4.29 4.05 1ce4A6 GLU 25 HB2 0.09 0.13 -0.00 -0.04 2.09 2.27 1ce4A6 GLU 25 HB3 0.29 0.00 -0.05 -0.04 1.99 2.19 1ce4A6 GLU 25 HG2 -0.02 0.09 0.09 -0.04 2.34 2.46 1ce4A6 GLU 25 HG3 0.08 -0.03 0.05 -0.04 2.34 2.39 1ce4A6 ILE 26 H 0.12 0.71 -0.06 -0.55 8.25 8.47 1ce4A6 ILE 26 HA -0.04 0.10 0.37 -0.75 4.18 3.85 1ce4A6 ILE 26 HB 0.05 0.05 0.04 -0.04 1.89 1.98 1ce4A6 ILE 26 HG12 0.08 0.01 -0.11 -0.04 1.49 1.43 1ce4A6 ILE 26 HG13 0.18 0.01 -0.31 -0.04 1.21 1.05 1ce4A6 ILE 26 HG23 -0.01 0.01 -0.11 -0.04 0.93 0.78 1ce4A6 ILE 26 HD13 0.10 -0.04 -0.36 -0.04 0.88 0.54 1ce4A6 ILE 27 H 0.03 0.59 -0.16 -0.55 8.25 8.16 1ce4A6 ILE 27 HA -0.00 0.04 0.43 -0.75 4.18 3.90 1ce4A6 ILE 27 HB 0.02 0.09 0.07 -0.04 1.89 2.03 1ce4A6 ILE 27 HG12 0.02 -0.05 -0.06 -0.04 1.49 1.36 1ce4A6 ILE 27 HG13 0.02 0.01 -0.01 -0.04 1.21 1.18 1ce4A6 ILE 27 HG23 0.02 -0.00 -0.11 -0.04 0.93 0.79 1ce4A6 ILE 27 HD13 0.02 0.03 -0.08 -0.04 0.88 0.80 1ce4A6 GLY 28 H 0.03 0.54 -0.06 -0.55 8.43 8.39 1ce4A6 GLY 28 HA2 0.01 -0.03 0.44 -0.51 4.01 3.92 1ce4A6 GLY 28 HA3 0.03 0.07 0.39 -0.51 4.01 3.99 1ce4A6 ASP 29 H 0.01 0.77 -0.08 -0.55 8.40 8.55 1ce4A6 ASP 29 HA -0.06 -0.01 0.41 -0.75 4.63 4.23 1ce4A6 ASP 29 HB2 -0.08 0.09 0.14 -0.04 2.71 2.83 1ce4A6 ASP 29 HB3 -0.19 0.13 0.14 -0.04 2.70 2.73 1ce4A6 ILE 30 H -0.09 0.49 -0.14 -0.55 8.25 7.96 1ce4A6 ILE 30 HA -0.21 0.01 0.51 -0.75 4.18 3.74 1ce4A6 ILE 30 HB -0.05 0.07 0.29 -0.04 1.89 2.15 1ce4A6 ILE 30 HG12 -0.06 -0.04 0.04 -0.04 1.49 1.39 1ce4A6 ILE 30 HG13 -0.10 0.06 0.08 -0.04 1.21 1.21 1ce4A6 ILE 30 HG23 0.04 -0.03 -0.11 -0.04 0.93 0.80 1ce4A6 ILE 30 HD13 -0.02 -0.05 -0.09 -0.04 0.88 0.68 1ce4A6 ARG 31 H -0.08 0.63 -0.13 -0.55 8.46 8.33 1ce4A6 ARG 31 HA 0.00 -0.03 0.40 -0.75 4.34 3.95 1ce4A6 ARG 31 HB2 -0.01 0.10 0.17 -0.04 1.90 2.13 1ce4A6 ARG 31 HB3 0.04 -0.09 0.05 -0.04 1.80 1.76 1ce4A6 ARG 31 HG2 0.01 0.10 -0.07 -0.04 1.67 1.67 1ce4A6 ARG 31 HG3 0.03 -0.09 -0.01 -0.04 1.67 1.56 1ce4A6 ARG 31 HD2 0.12 -0.03 -0.02 -0.04 3.22 3.25 1ce4A6 ARG 31 HD3 0.08 0.01 -0.07 -0.04 3.22 3.20 1ce4A6 GLN 32 H -0.09 0.55 0.01 -0.55 8.47 8.40 1ce4A6 GLN 32 HA -0.04 -0.09 0.54 -0.75 4.36 4.02 1ce4A6 GLN 32 HB2 -0.06 0.18 0.17 -0.04 2.15 2.40 1ce4A6 GLN 32 HB3 -0.03 -0.06 0.16 -0.04 2.02 2.04 1ce4A6 GLN 32 HG2 -0.02 -0.10 0.06 -0.04 2.40 2.30 1ce4A6 GLN 32 HG3 -0.03 0.09 -0.01 -0.04 2.39 2.40 1ce4A6 GLN 32 HE21 -0.02 0.19 0.04 -0.04 6.97 7.14 1ce4A6 GLN 32 HE22 0.01 -0.10 0.01 -0.04 7.69 7.57 1ce4A6 ALA 33 H -0.23 0.62 -0.15 -0.55 8.40 8.09 1ce4A6 ALA 33 HA -0.10 -0.02 0.08 -0.75 4.34 3.55 1ce4A6 ALA 33 HB3 -0.17 -0.01 0.13 -0.04 1.41 1.32 1ce4A6 HIS 34 H -0.15 0.36 -0.86 -0.55 8.41 7.22 1ce4A6 HIS 34 HA -0.01 0.09 0.76 -0.75 4.63 4.71 1ce4A6 HIS 34 HB2 -0.01 0.12 0.07 -0.04 3.26 3.40 1ce4A6 HIS 34 HB3 -0.01 -0.12 0.14 -0.04 3.20 3.16 1ce4A6 HIS 34 HD2 -0.01 0.04 -0.14 -0.04 6.97 6.82 1ce4A6 HIS 34 HE1 -0.01 -0.14 -0.21 -0.04 7.75 7.35 1ce4A6 CYS 35 H 0.01 0.60 0.17 -0.55 8.50 8.73 1ce4A6 CYS 35 HA 0.02 0.01 0.26 -0.75 4.58 4.12 1ce4A6 CYS 35 HB2 -0.01 0.26 0.25 -0.04 2.97 3.44 1ce4A6 CYS 35 HB3 -0.01 -0.10 0.10 -0.04 2.97 2.92