============================================================================= 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 14.950 11.684 3.693 -99.200 -91.000 PHE 20 1.000 25.398 6.988 3.740 -99.200 -91.000 TYR 21 0.840 17.795 8.196 -0.088 -99.200 -91.000 HIS 34 0.900 10.107 -8.121 -2.209 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ce4A3 CYS 1 HA -0.01 0.16 0.19 -0.75 4.58 4.17 1ce4A3 CYS 1 HB2 -0.02 0.13 0.03 -0.04 2.97 3.08 1ce4A3 CYS 1 HB3 -0.02 -0.10 0.14 -0.04 2.97 2.94 1ce4A3 THR 2 H -0.03 0.08 0.01 -0.55 8.28 7.79 1ce4A3 THR 2 HA -0.01 0.20 0.72 -0.75 4.39 4.54 1ce4A3 THR 2 HB -0.02 0.07 -0.06 -0.04 4.32 4.27 1ce4A3 THR 2 HG23 -0.04 -0.01 -0.15 -0.04 1.22 0.99 1ce4A3 ARG 3 H -0.02 0.14 -0.05 -0.55 8.46 7.97 1ce4A3 ARG 3 HA -0.02 0.15 0.65 -0.75 4.34 4.36 1ce4A3 ARG 3 HB2 -0.01 0.04 -0.12 -0.04 1.90 1.76 1ce4A3 ARG 3 HB3 -0.02 -0.05 0.13 -0.04 1.80 1.82 1ce4A3 ARG 3 HG2 -0.02 0.02 0.03 -0.04 1.67 1.66 1ce4A3 ARG 3 HG3 -0.01 -0.04 0.00 -0.04 1.67 1.57 1ce4A3 ARG 3 HD2 -0.02 -0.08 0.02 -0.04 3.22 3.10 1ce4A3 ARG 3 HD3 -0.02 0.24 -0.18 -0.04 3.22 3.22 1ce4A3 PRO 4 HA -0.04 0.12 0.44 -0.51 4.44 4.45 1ce4A3 PRO 4 HB2 -0.03 -0.06 0.13 -0.04 2.28 2.28 1ce4A3 PRO 4 HB3 -0.03 0.05 0.05 -0.04 2.02 2.05 1ce4A3 PRO 4 HG2 -0.03 -0.01 -0.08 -0.04 2.03 1.88 1ce4A3 PRO 4 HG3 -0.03 0.08 -0.02 -0.04 2.03 2.01 1ce4A3 PRO 4 HD2 -0.02 0.10 -0.02 -0.04 3.68 3.70 1ce4A3 PRO 4 HD3 -0.03 0.19 -0.27 -0.04 3.65 3.51 1ce4A3 ASN 5 H -0.03 0.11 0.11 -0.55 8.53 8.18 1ce4A3 ASN 5 HA -0.02 -0.01 0.40 -0.75 4.76 4.37 1ce4A3 ASN 5 HB2 -0.01 -0.04 0.13 -0.04 2.88 2.92 1ce4A3 ASN 5 HB3 -0.02 0.07 0.10 -0.04 2.79 2.91 1ce4A3 ASN 5 HD21 -0.02 0.07 -0.05 -0.04 7.03 6.99 1ce4A3 ASN 5 HD22 -0.01 0.02 -0.01 -0.04 7.74 7.69 1ce4A3 ASN 6 H -0.02 0.13 0.09 -0.55 8.53 8.20 1ce4A3 ASN 6 HA -0.01 0.02 0.33 -0.75 4.76 4.35 1ce4A3 ASN 6 HB2 -0.02 0.23 -0.15 -0.04 2.88 2.91 1ce4A3 ASN 6 HB3 -0.01 -0.02 0.15 -0.04 2.79 2.87 1ce4A3 ASN 6 HD21 -0.02 0.54 -0.28 -0.04 7.03 7.22 1ce4A3 ASN 6 HD22 -0.02 -0.07 -0.13 -0.04 7.74 7.48 1ce4A3 ASN 7 H -0.02 -0.09 -0.56 -0.55 8.53 7.32 1ce4A3 ASN 7 HA -0.01 0.02 0.33 -0.75 4.76 4.34 1ce4A3 ASN 7 HB2 -0.02 -0.10 0.05 -0.04 2.88 2.77 1ce4A3 ASN 7 HB3 -0.02 0.07 0.35 -0.04 2.79 3.15 1ce4A3 ASN 7 HD21 -0.02 0.06 -0.12 -0.04 7.03 6.90 1ce4A3 ASN 7 HD22 -0.02 0.04 -0.15 -0.04 7.74 7.57 1ce4A3 THR 8 H -0.02 0.57 -0.25 -0.55 8.28 8.02 1ce4A3 THR 8 HA -0.03 0.04 0.30 -0.75 4.39 3.94 1ce4A3 THR 8 HB -0.02 0.16 -0.14 -0.04 4.32 4.28 1ce4A3 THR 8 HG23 -0.02 0.00 0.05 -0.04 1.22 1.21 1ce4A3 ARG 9 H -0.03 0.49 -0.56 -0.55 8.46 7.80 1ce4A3 ARG 9 HA -0.04 0.05 0.27 -0.75 4.34 3.87 1ce4A3 ARG 9 HB2 -0.06 -0.06 0.07 -0.04 1.90 1.81 1ce4A3 ARG 9 HB3 -0.04 0.06 0.01 -0.04 1.80 1.79 1ce4A3 ARG 9 HG2 -0.04 0.04 -0.08 -0.04 1.67 1.55 1ce4A3 ARG 9 HG3 -0.03 0.02 -0.25 -0.04 1.67 1.36 1ce4A3 ARG 9 HD2 -0.04 -0.01 -0.39 -0.04 3.22 2.74 1ce4A3 ARG 9 HD3 -0.06 -0.01 -0.54 -0.04 3.22 2.57 1ce4A3 LYS 10 H -0.08 0.14 0.02 -0.55 8.42 7.94 1ce4A3 LYS 10 HA -0.15 -0.07 0.34 -0.75 4.32 3.69 1ce4A3 LYS 10 HB2 -0.21 -0.03 0.16 -0.04 1.87 1.75 1ce4A3 LYS 10 HB3 -0.11 0.01 0.08 -0.04 1.79 1.72 1ce4A3 LYS 10 HG2 -0.12 0.14 -0.19 -0.04 1.46 1.25 1ce4A3 LYS 10 HG3 -0.22 0.12 -0.13 -0.04 1.46 1.18 1ce4A3 LYS 10 HD2 -0.17 -0.03 0.00 -0.04 1.69 1.46 1ce4A3 LYS 10 HD3 -0.14 -0.01 -0.01 -0.04 1.68 1.48 1ce4A3 LYS 10 HE2 -0.30 -0.03 0.01 -0.04 2.99 2.63 1ce4A3 LYS 10 HE3 -0.40 0.02 0.02 -0.04 2.99 2.60 1ce4A3 SER 11 H -0.11 0.08 -0.30 -0.55 8.46 7.59 1ce4A3 SER 11 HA 0.21 0.03 0.64 -0.75 4.49 4.62 1ce4A3 SER 11 HB2 0.02 0.04 0.06 -0.04 3.95 4.03 1ce4A3 SER 11 HB3 0.09 -0.05 0.14 -0.04 3.93 4.06 1ce4A3 ILE 12 H -0.39 0.05 -0.01 -0.55 8.25 7.36 1ce4A3 ILE 12 HA -0.07 0.24 0.71 -0.75 4.18 4.30 1ce4A3 ILE 12 HB -0.32 -0.09 0.09 -0.04 1.89 1.53 1ce4A3 ILE 12 HG12 -0.08 0.11 -0.13 -0.04 1.49 1.35 1ce4A3 ILE 12 HG13 -0.13 -0.25 -0.30 -0.04 1.21 0.49 1ce4A3 ILE 12 HG23 -0.06 0.03 -0.12 -0.04 0.93 0.73 1ce4A3 ILE 12 HD13 -0.10 0.02 -0.05 -0.04 0.88 0.71 1ce4A3 HIS 13 H -0.60 -0.03 0.08 -0.55 8.41 7.31 1ce4A3 HIS 13 HA 0.01 0.13 0.26 -0.75 4.63 4.28 1ce4A3 HIS 13 HB2 0.02 0.08 0.06 -0.04 3.26 3.39 1ce4A3 HIS 13 HB3 0.02 0.06 0.08 -0.04 3.20 3.32 1ce4A3 HIS 13 HD2 0.12 -0.02 0.01 -0.04 6.97 7.04 1ce4A3 HIS 13 HE1 0.03 0.06 0.01 -0.04 7.75 7.81 1ce4A3 ILE 14 H 0.29 0.06 0.02 -0.55 8.25 8.07 1ce4A3 ILE 14 HA -0.00 0.05 0.23 -0.75 4.18 3.70 1ce4A3 ILE 14 HB -0.07 -0.06 -0.06 -0.04 1.89 1.67 1ce4A3 ILE 14 HG12 -0.12 0.02 -0.06 -0.04 1.49 1.28 1ce4A3 ILE 14 HG13 -0.18 -0.05 0.04 -0.04 1.21 0.98 1ce4A3 ILE 14 HG23 -0.22 0.01 -0.36 -0.04 0.93 0.32 1ce4A3 ILE 14 HD13 -0.23 0.04 -0.10 -0.04 0.88 0.55 1ce4A3 GLY 15 H -0.04 0.04 -0.30 -0.55 8.43 7.59 1ce4A3 GLY 15 HA2 -0.03 0.08 0.15 -0.51 4.01 3.70 1ce4A3 GLY 15 HA3 -0.03 0.21 0.59 -0.51 4.01 4.27 1ce4A3 PRO 16 HA -0.07 0.13 0.49 -0.51 4.44 4.49 1ce4A3 PRO 16 HB2 -0.02 0.03 0.04 -0.04 2.28 2.29 1ce4A3 PRO 16 HB3 -0.02 0.07 0.12 -0.04 2.02 2.14 1ce4A3 PRO 16 HG2 -0.04 -0.08 0.07 -0.04 2.03 1.94 1ce4A3 PRO 16 HG3 -0.01 0.09 0.08 -0.04 2.03 2.15 1ce4A3 PRO 16 HD2 -0.05 0.40 0.11 -0.04 3.68 4.09 1ce4A3 PRO 16 HD3 -0.03 0.15 0.20 -0.04 3.65 3.93 1ce4A3 GLY 17 H -0.19 0.21 -0.15 -0.55 8.43 7.75 1ce4A3 GLY 17 HA2 -0.91 0.12 0.28 -0.51 4.01 2.99 1ce4A3 GLY 17 HA3 -0.90 0.04 0.24 -0.51 4.01 2.89 1ce4A3 ARG 18 H -0.39 0.67 -0.71 -0.55 8.46 7.47 1ce4A3 ARG 18 HA -0.55 -0.06 0.14 -0.75 4.34 3.11 1ce4A3 ARG 18 HB2 -0.21 -0.01 0.02 -0.04 1.90 1.66 1ce4A3 ARG 18 HB3 -0.18 0.21 -0.00 -0.04 1.80 1.79 1ce4A3 ARG 18 HG2 -0.17 -0.02 -0.03 -0.04 1.67 1.42 1ce4A3 ARG 18 HG3 -0.06 0.06 0.03 -0.04 1.67 1.66 1ce4A3 ARG 18 HD2 -0.21 -0.17 0.17 -0.04 3.22 2.98 1ce4A3 ARG 18 HD3 -0.08 -0.02 0.08 -0.04 3.22 3.16 1ce4A3 ALA 19 H -0.37 0.19 -0.05 -0.55 8.40 7.62 1ce4A3 ALA 19 HA -0.22 0.13 0.21 -0.75 4.34 3.71 1ce4A3 ALA 19 HB3 0.00 0.02 0.09 -0.04 1.41 1.48 1ce4A3 PHE 20 H -0.58 0.27 -0.60 -0.55 8.34 6.88 1ce4A3 PHE 20 HA -0.01 0.20 0.77 -0.75 4.62 4.83 1ce4A3 PHE 20 HB2 -0.03 -0.07 0.17 -0.04 3.15 3.18 1ce4A3 PHE 20 HB3 -0.03 0.05 0.03 -0.04 3.06 3.07 1ce4A3 PHE 20 HD2 -0.05 -0.05 -0.09 -0.04 7.28 7.05 1ce4A3 PHE 20 HE2 -0.04 0.01 -0.02 -0.04 7.38 7.28 1ce4A3 PHE 20 HZ -0.04 0.01 -0.02 -0.04 7.32 7.23 1ce4A3 TYR 21 H -0.54 0.49 -0.09 -0.55 8.29 7.60 1ce4A3 TYR 21 HA -0.09 0.03 0.34 -0.75 4.56 4.10 1ce4A3 TYR 21 HB2 0.03 -0.03 -0.18 -0.04 3.06 2.84 1ce4A3 TYR 21 HB3 0.00 -0.06 0.13 -0.04 2.98 3.01 1ce4A3 TYR 21 HD2 0.07 -0.09 0.05 -0.04 7.15 7.14 1ce4A3 TYR 21 HE2 0.12 -0.16 0.02 -0.04 6.85 6.79 1ce4A3 THR 22 H 0.09 0.46 0.24 -0.55 8.28 8.52 1ce4A3 THR 22 HA 0.07 -0.01 0.48 -0.75 4.39 4.18 1ce4A3 THR 22 HB 0.02 -0.04 0.13 -0.04 4.32 4.39 1ce4A3 THR 22 HG23 -0.05 0.02 -0.11 -0.04 1.22 1.04 1ce4A3 THR 23 H 0.06 0.19 0.16 -0.55 8.28 8.14 1ce4A3 THR 23 HA 0.06 0.10 0.27 -0.75 4.39 4.06 1ce4A3 THR 23 HB 0.03 0.07 0.03 -0.04 4.32 4.41 1ce4A3 THR 23 HG23 0.03 0.03 0.09 -0.04 1.22 1.34 1ce4A3 GLY 24 H 0.03 0.10 -0.02 -0.55 8.43 7.99 1ce4A3 GLY 24 HA2 0.02 0.06 0.36 -0.51 4.01 3.94 1ce4A3 GLY 24 HA3 0.02 0.06 0.24 -0.51 4.01 3.82 1ce4A3 GLU 25 H 0.04 0.34 -0.48 -0.55 8.60 7.95 1ce4A3 GLU 25 HA 0.02 0.04 0.50 -0.75 4.29 4.10 1ce4A3 GLU 25 HB2 0.02 -0.05 0.19 -0.04 2.09 2.21 1ce4A3 GLU 25 HB3 0.08 0.12 0.17 -0.04 1.99 2.32 1ce4A3 GLU 25 HG2 0.00 -0.05 -0.13 -0.04 2.34 2.13 1ce4A3 GLU 25 HG3 0.03 -0.06 0.05 -0.04 2.34 2.32 1ce4A3 ILE 26 H 0.08 0.46 0.03 -0.55 8.25 8.27 1ce4A3 ILE 26 HA 0.03 0.05 0.33 -0.75 4.18 3.83 1ce4A3 ILE 26 HB 0.09 0.01 -0.03 -0.04 1.89 1.92 1ce4A3 ILE 26 HG12 0.18 0.04 -0.26 -0.04 1.49 1.41 1ce4A3 ILE 26 HG13 0.09 0.02 -0.04 -0.04 1.21 1.25 1ce4A3 ILE 26 HG23 0.15 0.01 -0.02 -0.04 0.93 1.04 1ce4A3 ILE 26 HD13 0.14 -0.01 -0.30 -0.04 0.88 0.67 1ce4A3 ILE 27 H 0.05 0.67 -0.09 -0.55 8.25 8.32 1ce4A3 ILE 27 HA 0.04 0.02 0.42 -0.75 4.18 3.91 1ce4A3 ILE 27 HB 0.03 0.10 -0.11 -0.04 1.89 1.87 1ce4A3 ILE 27 HG12 0.03 -0.04 -0.05 -0.04 1.49 1.40 1ce4A3 ILE 27 HG13 0.03 0.02 -0.02 -0.04 1.21 1.21 1ce4A3 ILE 27 HG23 0.03 0.00 -0.14 -0.04 0.93 0.77 1ce4A3 ILE 27 HD13 0.05 0.00 -0.04 -0.04 0.88 0.85 1ce4A3 GLY 28 H 0.03 0.28 -0.40 -0.55 8.43 7.79 1ce4A3 GLY 28 HA2 0.02 -0.04 0.44 -0.51 4.01 3.93 1ce4A3 GLY 28 HA3 0.02 0.17 0.40 -0.51 4.01 4.09 1ce4A3 ASP 29 H 0.01 0.72 -0.13 -0.55 8.40 8.46 1ce4A3 ASP 29 HA -0.00 0.02 0.46 -0.75 4.63 4.35 1ce4A3 ASP 29 HB2 -0.01 0.13 0.12 -0.04 2.71 2.91 1ce4A3 ASP 29 HB3 -0.01 0.03 0.05 -0.04 2.70 2.72 1ce4A3 ILE 30 H 0.03 0.61 0.01 -0.55 8.25 8.34 1ce4A3 ILE 30 HA 0.01 0.00 0.42 -0.75 4.18 3.86 1ce4A3 ILE 30 HB 0.06 0.02 0.23 -0.04 1.89 2.16 1ce4A3 ILE 30 HG12 0.03 0.12 0.09 -0.04 1.49 1.69 1ce4A3 ILE 30 HG13 0.05 -0.08 -0.04 -0.04 1.21 1.10 1ce4A3 ILE 30 HG23 0.14 -0.01 -0.11 -0.04 0.93 0.92 1ce4A3 ILE 30 HD13 0.04 -0.02 0.01 -0.04 0.88 0.87 1ce4A3 ARG 31 H 0.07 0.72 -0.15 -0.55 8.46 8.55 1ce4A3 ARG 31 HA 0.24 0.01 0.21 -0.75 4.34 4.05 1ce4A3 ARG 31 HB2 0.05 -0.06 0.03 -0.04 1.90 1.88 1ce4A3 ARG 31 HB3 0.06 -0.03 0.05 -0.04 1.80 1.84 1ce4A3 ARG 31 HG2 0.04 0.20 0.15 -0.04 1.67 2.02 1ce4A3 ARG 31 HG3 0.04 -0.03 -0.11 -0.04 1.67 1.52 1ce4A3 ARG 31 HD2 0.03 0.01 -0.33 -0.04 3.22 2.89 1ce4A3 ARG 31 HD3 0.02 -0.05 -0.05 -0.04 3.22 3.09 1ce4A3 GLN 32 H 0.04 0.53 -0.16 -0.55 8.47 8.33 1ce4A3 GLN 32 HA 0.02 0.01 0.46 -0.75 4.36 4.09 1ce4A3 GLN 32 HB2 0.01 0.01 0.11 -0.04 2.15 2.24 1ce4A3 GLN 32 HB3 0.00 0.06 0.15 -0.04 2.02 2.19 1ce4A3 GLN 32 HG2 -0.01 -0.13 -0.72 -0.04 2.40 1.50 1ce4A3 GLN 32 HG3 0.00 0.03 -0.08 -0.04 2.39 2.30 1ce4A3 GLN 32 HE21 0.00 -0.01 0.00 -0.04 6.97 6.92 1ce4A3 GLN 32 HE22 0.00 -0.10 -0.00 -0.04 7.69 7.55 1ce4A3 ALA 33 H -0.03 0.61 -0.29 -0.55 8.40 8.14 1ce4A3 ALA 33 HA -0.09 -0.08 0.47 -0.75 4.34 3.88 1ce4A3 ALA 33 HB3 -0.13 -0.02 0.17 -0.04 1.41 1.39 1ce4A3 HIS 34 H -0.00 0.52 -0.71 -0.55 8.41 7.68 1ce4A3 HIS 34 HA 0.00 0.09 0.58 -0.75 4.63 4.55 1ce4A3 HIS 34 HB2 0.00 0.15 0.09 -0.04 3.26 3.46 1ce4A3 HIS 34 HB3 0.00 -0.10 0.19 -0.04 3.20 3.26 1ce4A3 HIS 34 HD2 0.00 0.08 -0.27 -0.04 6.97 6.74 1ce4A3 HIS 34 HE1 0.00 -0.08 0.00 -0.04 7.75 7.63 1ce4A3 CYS 35 H -0.02 0.13 -0.10 -0.55 8.50 7.97 1ce4A3 CYS 35 HA 0.02 0.12 0.22 -0.75 4.58 4.19 1ce4A3 CYS 35 HB2 -0.01 0.10 0.18 -0.04 2.97 3.19 1ce4A3 CYS 35 HB3 -0.01 -0.06 0.08 -0.04 2.97 2.93