============================================================================= 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 16.587 13.726 3.845 -99.200 -91.000 PHE 20 1.000 25.347 9.983 4.710 -99.200 -91.000 TYR 21 0.840 18.995 7.161 0.932 -99.200 -91.000 HIS 34 0.900 11.952 -7.874 -4.155 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ce4A4 CYS 1 HA 0.03 0.02 0.15 -0.75 4.58 4.02 1ce4A4 CYS 1 HB2 0.01 0.12 0.08 -0.04 2.97 3.13 1ce4A4 CYS 1 HB3 0.01 0.01 0.21 -0.04 2.97 3.16 1ce4A4 THR 2 H 0.01 0.09 0.05 -0.55 8.28 7.88 1ce4A4 THR 2 HA 0.01 0.17 0.60 -0.75 4.39 4.42 1ce4A4 THR 2 HB 0.02 0.09 -0.06 -0.04 4.32 4.32 1ce4A4 THR 2 HG23 0.02 0.05 -0.16 -0.04 1.22 1.08 1ce4A4 ARG 3 H 0.00 0.11 0.10 -0.55 8.46 8.12 1ce4A4 ARG 3 HA -0.00 0.09 0.43 -0.75 4.34 4.11 1ce4A4 ARG 3 HB2 -0.00 0.02 0.11 -0.04 1.90 1.99 1ce4A4 ARG 3 HB3 -0.00 0.00 0.14 -0.04 1.80 1.90 1ce4A4 ARG 3 HG2 -0.01 -0.06 -0.23 -0.04 1.67 1.33 1ce4A4 ARG 3 HG3 -0.00 0.02 0.00 -0.04 1.67 1.64 1ce4A4 ARG 3 HD2 -0.00 0.02 -0.00 -0.04 3.22 3.19 1ce4A4 ARG 3 HD3 -0.01 -0.01 -0.03 -0.04 3.22 3.13 1ce4A4 PRO 4 HA -0.01 0.14 0.30 -0.51 4.44 4.37 1ce4A4 PRO 4 HB2 -0.01 -0.03 0.11 -0.04 2.28 2.31 1ce4A4 PRO 4 HB3 -0.00 0.12 0.11 -0.04 2.02 2.21 1ce4A4 PRO 4 HG2 -0.01 -0.13 0.17 -0.04 2.03 2.03 1ce4A4 PRO 4 HG3 -0.00 0.10 0.12 -0.04 2.03 2.21 1ce4A4 PRO 4 HD2 -0.00 0.05 0.21 -0.04 3.68 3.90 1ce4A4 PRO 4 HD3 -0.00 0.36 0.29 -0.04 3.65 4.25 1ce4A4 ASN 5 H -0.01 0.18 0.07 -0.55 8.53 8.22 1ce4A4 ASN 5 HA -0.01 0.01 0.37 -0.75 4.76 4.37 1ce4A4 ASN 5 HB2 -0.01 0.00 -0.08 -0.04 2.88 2.75 1ce4A4 ASN 5 HB3 -0.01 0.04 0.01 -0.04 2.79 2.79 1ce4A4 ASN 5 HD21 -0.01 0.29 -0.92 -0.04 7.03 6.35 1ce4A4 ASN 5 HD22 -0.01 0.07 -0.25 -0.04 7.74 7.51 1ce4A4 ASN 6 H -0.02 0.78 0.60 -0.55 8.53 9.34 1ce4A4 ASN 6 HA -0.03 -0.00 0.19 -0.75 4.76 4.16 1ce4A4 ASN 6 HB2 -0.05 0.08 0.24 -0.04 2.88 3.11 1ce4A4 ASN 6 HB3 -0.03 0.11 0.28 -0.04 2.79 3.11 1ce4A4 ASN 6 HD21 -0.02 0.66 0.14 -0.04 7.03 7.77 1ce4A4 ASN 6 HD22 -0.02 -0.07 -0.15 -0.04 7.74 7.46 1ce4A4 ASN 7 H -0.02 0.29 -0.32 -0.55 8.53 7.93 1ce4A4 ASN 7 HA -0.02 0.12 0.84 -0.75 4.76 4.95 1ce4A4 ASN 7 HB2 -0.01 -0.03 0.08 -0.04 2.88 2.88 1ce4A4 ASN 7 HB3 0.00 0.04 0.04 -0.04 2.79 2.83 1ce4A4 ASN 7 HD21 -0.03 0.04 -0.07 -0.04 7.03 6.93 1ce4A4 ASN 7 HD22 -0.04 0.03 -0.32 -0.04 7.74 7.37 1ce4A4 THR 8 H -0.01 0.13 0.14 -0.55 8.28 7.99 1ce4A4 THR 8 HA -0.01 0.06 0.42 -0.75 4.39 4.11 1ce4A4 THR 8 HB -0.01 0.06 0.14 -0.04 4.32 4.47 1ce4A4 THR 8 HG23 -0.01 0.01 0.03 -0.04 1.22 1.21 1ce4A4 ARG 9 H -0.02 0.36 -0.36 -0.55 8.46 7.88 1ce4A4 ARG 9 HA -0.02 0.04 0.32 -0.75 4.34 3.92 1ce4A4 ARG 9 HB2 -0.03 0.01 -0.14 -0.04 1.90 1.70 1ce4A4 ARG 9 HB3 -0.03 0.00 -0.40 -0.04 1.80 1.34 1ce4A4 ARG 9 HG2 -0.04 0.07 -0.29 -0.04 1.67 1.37 1ce4A4 ARG 9 HG3 -0.03 -0.09 -0.49 -0.04 1.67 1.02 1ce4A4 ARG 9 HD2 -0.06 0.00 -0.71 -0.04 3.22 2.41 1ce4A4 ARG 9 HD3 -0.05 0.04 -0.50 -0.04 3.22 2.67 1ce4A4 LYS 10 H -0.02 0.39 -0.44 -0.55 8.42 7.79 1ce4A4 LYS 10 HA -0.01 0.01 0.28 -0.75 4.32 3.84 1ce4A4 LYS 10 HB2 -0.06 0.17 0.46 -0.04 1.87 2.40 1ce4A4 LYS 10 HB3 -0.05 -0.12 0.21 -0.04 1.79 1.79 1ce4A4 LYS 10 HG2 -0.02 -0.05 0.04 -0.04 1.46 1.39 1ce4A4 LYS 10 HG3 -0.01 -0.03 0.00 -0.04 1.46 1.38 1ce4A4 LYS 10 HD2 -0.01 -0.06 -0.03 -0.04 1.69 1.55 1ce4A4 LYS 10 HD3 -0.02 0.15 -0.43 -0.04 1.68 1.33 1ce4A4 LYS 10 HE2 -0.02 -0.04 0.01 -0.04 2.99 2.90 1ce4A4 LYS 10 HE3 -0.03 0.13 0.11 -0.04 2.99 3.16 1ce4A4 SER 11 H 0.00 0.47 0.15 -0.55 8.46 8.54 1ce4A4 SER 11 HA 0.12 0.13 0.71 -0.75 4.49 4.70 1ce4A4 SER 11 HB2 -0.01 0.03 0.28 -0.04 3.95 4.21 1ce4A4 SER 11 HB3 -0.03 -0.07 0.21 -0.04 3.93 4.00 1ce4A4 ILE 12 H 0.10 0.16 -0.34 -0.55 8.25 7.62 1ce4A4 ILE 12 HA 0.09 0.15 0.59 -0.75 4.18 4.26 1ce4A4 ILE 12 HB 0.07 -0.00 0.06 -0.04 1.89 1.98 1ce4A4 ILE 12 HG12 0.04 0.05 -0.03 -0.04 1.49 1.51 1ce4A4 ILE 12 HG13 0.04 -0.09 -0.09 -0.04 1.21 1.03 1ce4A4 ILE 12 HG23 0.05 0.02 -0.10 -0.04 0.93 0.86 1ce4A4 ILE 12 HD13 0.02 0.02 -0.03 -0.04 0.88 0.85 1ce4A4 HIS 13 H 0.29 0.12 -0.03 -0.55 8.41 8.25 1ce4A4 HIS 13 HA 0.02 0.08 0.26 -0.75 4.63 4.24 1ce4A4 HIS 13 HB2 0.03 0.07 0.04 -0.04 3.26 3.37 1ce4A4 HIS 13 HB3 0.03 0.06 0.13 -0.04 3.20 3.37 1ce4A4 HIS 13 HD2 0.04 -0.11 -0.29 -0.04 6.97 6.57 1ce4A4 HIS 13 HE1 0.06 0.06 -0.05 -0.04 7.75 7.78 1ce4A4 ILE 14 H -0.79 0.09 -0.12 -0.55 8.25 6.88 1ce4A4 ILE 14 HA -0.16 0.19 0.70 -0.75 4.18 4.16 1ce4A4 ILE 14 HB -0.64 -0.02 0.05 -0.04 1.89 1.23 1ce4A4 ILE 14 HG12 -0.02 0.06 -0.08 -0.04 1.49 1.41 1ce4A4 ILE 14 HG13 -0.23 -0.11 -0.30 -0.04 1.21 0.52 1ce4A4 ILE 14 HG23 -0.19 0.01 0.05 -0.04 0.93 0.76 1ce4A4 ILE 14 HD13 0.04 0.02 -0.03 -0.04 0.88 0.87 1ce4A4 GLY 15 H -0.04 0.60 -0.27 -0.55 8.43 8.17 1ce4A4 GLY 15 HA2 0.05 0.01 0.29 -0.51 4.01 3.85 1ce4A4 GLY 15 HA3 -0.03 0.10 0.32 -0.51 4.01 3.88 1ce4A4 PRO 16 HA -0.19 0.07 0.46 -0.51 4.44 4.28 1ce4A4 PRO 16 HB2 -0.09 0.03 0.03 -0.04 2.28 2.21 1ce4A4 PRO 16 HB3 -0.08 0.02 0.10 -0.04 2.02 2.03 1ce4A4 PRO 16 HG2 -0.10 0.04 -0.02 -0.04 2.03 1.90 1ce4A4 PRO 16 HG3 -0.05 0.05 0.02 -0.04 2.03 2.02 1ce4A4 PRO 16 HD2 -0.11 0.10 -0.21 -0.04 3.68 3.42 1ce4A4 PRO 16 HD3 -0.08 0.12 0.07 -0.04 3.65 3.72 1ce4A4 GLY 17 H -0.51 0.50 -0.40 -0.55 8.43 7.47 1ce4A4 GLY 17 HA2 -1.15 0.07 0.49 -0.51 4.01 2.92 1ce4A4 GLY 17 HA3 -1.92 0.03 0.35 -0.51 4.01 1.95 1ce4A4 ARG 18 H -0.56 0.61 -0.60 -0.55 8.46 7.36 1ce4A4 ARG 18 HA -1.49 0.03 0.27 -0.75 4.34 2.40 1ce4A4 ARG 18 HB2 -0.18 -0.03 0.10 -0.04 1.90 1.75 1ce4A4 ARG 18 HB3 -0.36 0.08 0.13 -0.04 1.80 1.61 1ce4A4 ARG 18 HG2 -0.13 -0.04 0.05 -0.04 1.67 1.52 1ce4A4 ARG 18 HG3 -0.23 0.17 0.15 -0.04 1.67 1.71 1ce4A4 ARG 18 HD2 -0.12 -0.01 -0.13 -0.04 3.22 2.91 1ce4A4 ARG 18 HD3 -0.08 -0.01 0.02 -0.04 3.22 3.10 1ce4A4 ALA 19 H -0.29 0.08 -0.63 -0.55 8.40 7.02 1ce4A4 ALA 19 HA 0.05 0.14 0.61 -0.75 4.34 4.38 1ce4A4 ALA 19 HB3 0.04 0.01 0.06 -0.04 1.41 1.49 1ce4A4 PHE 20 H -0.16 0.31 0.05 -0.55 8.34 7.98 1ce4A4 PHE 20 HA 0.04 0.05 0.23 -0.75 4.62 4.19 1ce4A4 PHE 20 HB2 0.01 -0.02 0.20 -0.04 3.15 3.30 1ce4A4 PHE 20 HB3 -0.01 0.17 0.20 -0.04 3.06 3.39 1ce4A4 PHE 20 HD2 -0.03 0.03 -0.23 -0.04 7.28 7.01 1ce4A4 PHE 20 HE2 -0.06 0.01 -0.04 -0.04 7.38 7.25 1ce4A4 PHE 20 HZ -0.06 0.00 -0.04 -0.04 7.32 7.18 1ce4A4 TYR 21 H -0.23 0.47 0.25 -0.55 8.29 8.23 1ce4A4 TYR 21 HA -0.11 0.07 0.52 -0.75 4.56 4.28 1ce4A4 TYR 21 HB2 -0.27 -0.10 -0.06 -0.04 3.06 2.60 1ce4A4 TYR 21 HB3 -0.38 0.23 -0.04 -0.04 2.98 2.75 1ce4A4 TYR 21 HD2 -0.11 -0.05 -0.17 -0.04 7.15 6.77 1ce4A4 TYR 21 HE2 -0.06 0.10 0.05 -0.04 6.85 6.90 1ce4A4 THR 22 H -0.25 0.17 0.03 -0.55 8.28 7.69 1ce4A4 THR 22 HA 0.03 0.21 0.89 -0.75 4.39 4.76 1ce4A4 THR 22 HB 0.00 0.02 -0.02 -0.04 4.32 4.28 1ce4A4 THR 22 HG23 0.22 0.06 -0.22 -0.04 1.22 1.25 1ce4A4 THR 23 H 0.00 0.28 0.09 -0.55 8.28 8.10 1ce4A4 THR 23 HA -0.02 0.09 0.28 -0.75 4.39 3.98 1ce4A4 THR 23 HB -0.00 0.07 0.00 -0.04 4.32 4.35 1ce4A4 THR 23 HG23 0.03 0.04 0.02 -0.04 1.22 1.27 1ce4A4 GLY 24 H -0.03 0.12 -0.03 -0.55 8.43 7.94 1ce4A4 GLY 24 HA2 -0.03 0.08 0.35 -0.51 4.01 3.90 1ce4A4 GLY 24 HA3 -0.04 0.07 0.23 -0.51 4.01 3.75 1ce4A4 GLU 25 H -0.16 0.21 -0.42 -0.55 8.60 7.69 1ce4A4 GLU 25 HA -0.11 0.14 0.65 -0.75 4.29 4.22 1ce4A4 GLU 25 HB2 -0.27 -0.03 0.19 -0.04 2.09 1.94 1ce4A4 GLU 25 HB3 -0.63 0.02 0.27 -0.04 1.99 1.60 1ce4A4 GLU 25 HG2 -0.23 -0.02 -0.11 -0.04 2.34 1.94 1ce4A4 GLU 25 HG3 -0.12 -0.03 0.01 -0.04 2.34 2.15 1ce4A4 ILE 26 H -0.27 0.39 0.16 -0.55 8.25 7.99 1ce4A4 ILE 26 HA -0.04 0.04 0.26 -0.75 4.18 3.68 1ce4A4 ILE 26 HB 0.02 0.03 0.04 -0.04 1.89 1.94 1ce4A4 ILE 26 HG12 -0.35 -0.02 0.03 -0.04 1.49 1.12 1ce4A4 ILE 26 HG13 -0.10 0.02 0.05 -0.04 1.21 1.13 1ce4A4 ILE 26 HG23 0.16 0.02 0.08 -0.04 0.93 1.15 1ce4A4 ILE 26 HD13 0.13 0.00 -0.19 -0.04 0.88 0.78 1ce4A4 ILE 27 H -0.04 0.67 -0.11 -0.55 8.25 8.22 1ce4A4 ILE 27 HA 0.01 0.03 0.46 -0.75 4.18 3.93 1ce4A4 ILE 27 HB -0.01 0.10 -0.11 -0.04 1.89 1.83 1ce4A4 ILE 27 HG12 0.01 -0.03 -0.04 -0.04 1.49 1.38 1ce4A4 ILE 27 HG13 0.01 0.03 -0.02 -0.04 1.21 1.19 1ce4A4 ILE 27 HG23 0.00 0.00 -0.13 -0.04 0.93 0.77 1ce4A4 ILE 27 HD13 0.01 0.00 -0.04 -0.04 0.88 0.81 1ce4A4 GLY 28 H -0.04 0.27 -0.37 -0.55 8.43 7.74 1ce4A4 GLY 28 HA2 -0.01 -0.00 0.59 -0.51 4.01 4.08 1ce4A4 GLY 28 HA3 -0.02 0.12 0.50 -0.51 4.01 4.10 1ce4A4 ASP 29 H -0.03 0.74 0.05 -0.55 8.40 8.61 1ce4A4 ASP 29 HA -0.01 -0.01 0.41 -0.75 4.63 4.26 1ce4A4 ASP 29 HB2 -0.02 0.15 0.06 -0.04 2.71 2.86 1ce4A4 ASP 29 HB3 -0.01 0.02 -0.05 -0.04 2.70 2.62 1ce4A4 ILE 30 H 0.00 0.66 0.01 -0.55 8.25 8.37 1ce4A4 ILE 30 HA -0.02 0.02 0.41 -0.75 4.18 3.83 1ce4A4 ILE 30 HB 0.03 0.02 0.23 -0.04 1.89 2.13 1ce4A4 ILE 30 HG12 0.02 0.05 0.13 -0.04 1.49 1.64 1ce4A4 ILE 30 HG13 0.03 -0.08 -0.01 -0.04 1.21 1.11 1ce4A4 ILE 30 HG23 0.11 -0.01 -0.09 -0.04 0.93 0.90 1ce4A4 ILE 30 HD13 0.01 -0.01 0.02 -0.04 0.88 0.86 1ce4A4 ARG 31 H 0.04 0.45 -0.28 -0.55 8.46 8.12 1ce4A4 ARG 31 HA 0.22 0.02 0.32 -0.75 4.34 4.15 1ce4A4 ARG 31 HB2 0.03 0.15 0.18 -0.04 1.90 2.22 1ce4A4 ARG 31 HB3 0.05 -0.07 0.02 -0.04 1.80 1.76 1ce4A4 ARG 31 HG2 0.04 -0.05 -0.00 -0.04 1.67 1.62 1ce4A4 ARG 31 HG3 0.05 0.01 0.08 -0.04 1.67 1.77 1ce4A4 ARG 31 HD2 0.01 -0.05 -0.00 -0.04 3.22 3.14 1ce4A4 ARG 31 HD3 0.01 -0.09 -0.01 -0.04 3.22 3.09 1ce4A4 GLN 32 H 0.02 0.63 -0.04 -0.55 8.47 8.53 1ce4A4 GLN 32 HA 0.02 -0.15 0.49 -0.75 4.36 3.96 1ce4A4 GLN 32 HB2 -0.00 0.13 0.08 -0.04 2.15 2.31 1ce4A4 GLN 32 HB3 -0.01 0.10 0.16 -0.04 2.02 2.23 1ce4A4 GLN 32 HG2 -0.01 -0.08 -0.03 -0.04 2.40 2.24 1ce4A4 GLN 32 HG3 -0.01 -0.02 -0.08 -0.04 2.39 2.25 1ce4A4 GLN 32 HE21 0.00 0.13 -0.32 -0.04 6.97 6.74 1ce4A4 GLN 32 HE22 0.00 0.51 -0.37 -0.04 7.69 7.80 1ce4A4 ALA 33 H -0.04 0.66 -0.26 -0.55 8.40 8.21 1ce4A4 ALA 33 HA -0.09 -0.05 0.30 -0.75 4.34 3.75 1ce4A4 ALA 33 HB3 -0.13 -0.01 0.14 -0.04 1.41 1.37 1ce4A4 HIS 34 H 0.02 0.42 -0.63 -0.55 8.41 7.68 1ce4A4 HIS 34 HA 0.00 0.10 0.69 -0.75 4.63 4.66 1ce4A4 HIS 34 HB2 -0.00 0.12 0.06 -0.04 3.26 3.40 1ce4A4 HIS 34 HB3 -0.00 -0.07 0.17 -0.04 3.20 3.26 1ce4A4 HIS 34 HD2 -0.00 0.08 -0.07 -0.04 6.97 6.93 1ce4A4 HIS 34 HE1 0.00 -0.08 -0.02 -0.04 7.75 7.61 1ce4A4 CYS 35 H 0.01 0.27 0.09 -0.55 8.50 8.31 1ce4A4 CYS 35 HA 0.03 0.21 0.25 -0.75 4.58 4.31 1ce4A4 CYS 35 HB2 0.01 0.17 0.23 -0.04 2.97 3.34 1ce4A4 CYS 35 HB3 -0.00 -0.08 0.10 -0.04 2.97 2.95