============================================================================= 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 15.862 11.240 3.049 -99.200 -91.000 PHE 20 1.000 24.714 7.455 1.958 -99.200 -91.000 TYR 21 0.840 17.405 7.849 -0.006 -99.200 -91.000 HIS 34 0.900 10.113 -8.457 -2.248 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ce4A2 CYS 1 HA -0.01 0.01 -0.04 -0.75 4.58 3.79 1ce4A2 CYS 1 HB2 -0.00 -0.04 0.01 -0.04 2.97 2.89 1ce4A2 CYS 1 HB3 -0.01 -0.06 0.08 -0.04 2.97 2.94 1ce4A2 THR 2 H -0.01 0.04 -0.01 -0.55 8.28 7.75 1ce4A2 THR 2 HA -0.02 0.11 0.41 -0.75 4.39 4.14 1ce4A2 THR 2 HB -0.01 0.07 0.11 -0.04 4.32 4.44 1ce4A2 THR 2 HG23 -0.01 -0.01 -0.06 -0.04 1.22 1.11 1ce4A2 ARG 3 H -0.00 0.11 0.01 -0.55 8.46 8.03 1ce4A2 ARG 3 HA 0.00 0.17 0.64 -0.75 4.34 4.40 1ce4A2 ARG 3 HB2 0.01 0.05 -0.04 -0.04 1.90 1.88 1ce4A2 ARG 3 HB3 0.01 0.00 0.14 -0.04 1.80 1.91 1ce4A2 ARG 3 HG2 0.01 -0.06 0.01 -0.04 1.67 1.58 1ce4A2 ARG 3 HG3 0.02 0.03 -0.07 -0.04 1.67 1.60 1ce4A2 ARG 3 HD2 0.04 0.04 -0.02 -0.04 3.22 3.24 1ce4A2 ARG 3 HD3 0.02 0.00 0.02 -0.04 3.22 3.22 1ce4A2 PRO 4 HA -0.00 0.15 0.61 -0.51 4.44 4.68 1ce4A2 PRO 4 HB2 -0.01 0.03 -0.01 -0.04 2.28 2.26 1ce4A2 PRO 4 HB3 -0.00 0.04 0.03 -0.04 2.02 2.04 1ce4A2 PRO 4 HG2 -0.01 -0.02 0.00 -0.04 2.03 1.97 1ce4A2 PRO 4 HG3 -0.00 0.10 -0.05 -0.04 2.03 2.03 1ce4A2 PRO 4 HD2 -0.00 0.36 -0.25 -0.04 3.68 3.75 1ce4A2 PRO 4 HD3 -0.00 -0.01 -0.49 -0.04 3.65 3.11 1ce4A2 ASN 5 H -0.01 0.28 -0.08 -0.55 8.53 8.18 1ce4A2 ASN 5 HA -0.02 0.06 0.36 -0.75 4.76 4.41 1ce4A2 ASN 5 HB2 -0.02 -0.14 0.15 -0.04 2.88 2.82 1ce4A2 ASN 5 HB3 -0.01 0.09 0.08 -0.04 2.79 2.90 1ce4A2 ASN 5 HD21 -0.00 0.14 0.01 -0.04 7.03 7.14 1ce4A2 ASN 5 HD22 -0.01 -0.02 0.00 -0.04 7.74 7.67 1ce4A2 ASN 6 H -0.01 0.57 -1.09 -0.55 8.53 7.45 1ce4A2 ASN 6 HA -0.02 0.01 0.32 -0.75 4.76 4.31 1ce4A2 ASN 6 HB2 -0.01 -0.03 0.15 -0.04 2.88 2.96 1ce4A2 ASN 6 HB3 -0.00 0.09 0.05 -0.04 2.79 2.89 1ce4A2 ASN 6 HD21 -0.00 0.50 0.25 -0.04 7.03 7.73 1ce4A2 ASN 6 HD22 -0.01 -0.08 0.17 -0.04 7.74 7.78 1ce4A2 ASN 7 H -0.04 0.56 -0.15 -0.55 8.53 8.35 1ce4A2 ASN 7 HA -0.04 0.08 0.50 -0.75 4.76 4.54 1ce4A2 ASN 7 HB2 -0.02 0.02 0.02 -0.04 2.88 2.86 1ce4A2 ASN 7 HB3 -0.02 0.21 -0.10 -0.04 2.79 2.83 1ce4A2 ASN 7 HD21 -0.02 0.18 -0.43 -0.04 7.03 6.73 1ce4A2 ASN 7 HD22 -0.02 0.34 0.09 -0.04 7.74 8.11 1ce4A2 THR 8 H -0.03 0.16 0.03 -0.55 8.28 7.90 1ce4A2 THR 8 HA -0.04 0.06 0.41 -0.75 4.39 4.07 1ce4A2 THR 8 HB -0.03 -0.06 0.15 -0.04 4.32 4.34 1ce4A2 THR 8 HG23 -0.02 0.02 -0.08 -0.04 1.22 1.09 1ce4A2 ARG 9 H -0.05 0.47 -0.11 -0.55 8.46 8.22 1ce4A2 ARG 9 HA -0.07 0.08 0.38 -0.75 4.34 3.97 1ce4A2 ARG 9 HB2 -0.04 0.01 0.06 -0.04 1.90 1.89 1ce4A2 ARG 9 HB3 -0.04 0.00 0.08 -0.04 1.80 1.80 1ce4A2 ARG 9 HG2 -0.07 -0.08 -0.16 -0.04 1.67 1.32 1ce4A2 ARG 9 HG3 -0.11 -0.03 -0.31 -0.04 1.67 1.18 1ce4A2 ARG 9 HD2 -0.01 0.05 -0.11 -0.04 3.22 3.12 1ce4A2 ARG 9 HD3 -0.01 -0.08 -0.35 -0.04 3.22 2.74 1ce4A2 LYS 10 H -0.11 0.52 -0.32 -0.55 8.42 7.95 1ce4A2 LYS 10 HA -0.17 0.03 0.32 -0.75 4.32 3.75 1ce4A2 LYS 10 HB2 -0.30 0.11 0.16 -0.04 1.87 1.80 1ce4A2 LYS 10 HB3 -0.24 -0.10 0.12 -0.04 1.79 1.53 1ce4A2 LYS 10 HG2 -0.11 0.14 -0.27 -0.04 1.46 1.18 1ce4A2 LYS 10 HG3 -0.11 -0.05 -0.03 -0.04 1.46 1.22 1ce4A2 LYS 10 HD2 -0.09 -0.09 0.01 -0.04 1.69 1.47 1ce4A2 LYS 10 HD3 -0.09 0.17 -0.00 -0.04 1.68 1.71 1ce4A2 LYS 10 HE2 -0.05 -0.06 0.00 -0.04 2.99 2.84 1ce4A2 LYS 10 HE3 -0.05 -0.06 -0.01 -0.04 2.99 2.84 1ce4A2 SER 11 H -0.16 0.18 -0.04 -0.55 8.46 7.89 1ce4A2 SER 11 HA -0.41 0.15 0.55 -0.75 4.49 4.03 1ce4A2 SER 11 HB2 -0.07 0.02 0.01 -0.04 3.95 3.87 1ce4A2 SER 11 HB3 -0.05 0.03 0.11 -0.04 3.93 3.98 1ce4A2 ILE 12 H -0.16 0.10 -0.46 -0.55 8.25 7.18 1ce4A2 ILE 12 HA 0.03 0.22 0.71 -0.75 4.18 4.39 1ce4A2 ILE 12 HB -0.02 0.02 -0.08 -0.04 1.89 1.77 1ce4A2 ILE 12 HG12 -0.07 -0.17 -0.18 -0.04 1.49 1.04 1ce4A2 ILE 12 HG13 -0.03 0.05 -0.09 -0.04 1.21 1.10 1ce4A2 ILE 12 HG23 0.00 0.02 -0.02 -0.04 0.93 0.90 1ce4A2 ILE 12 HD13 -0.02 0.07 -0.25 -0.04 0.88 0.65 1ce4A2 HIS 13 H 0.03 0.07 -0.05 -0.55 8.41 7.92 1ce4A2 HIS 13 HA -0.03 0.06 0.34 -0.75 4.63 4.24 1ce4A2 HIS 13 HB2 -0.04 0.06 0.03 -0.04 3.26 3.28 1ce4A2 HIS 13 HB3 -0.07 0.04 0.13 -0.04 3.20 3.25 1ce4A2 HIS 13 HD2 -0.25 -0.10 -0.31 -0.04 6.97 6.26 1ce4A2 HIS 13 HE1 -0.23 -0.07 -0.17 -0.04 7.75 7.24 1ce4A2 ILE 14 H -0.22 -0.01 -0.18 -0.55 8.25 7.29 1ce4A2 ILE 14 HA -0.03 0.20 0.78 -0.75 4.18 4.37 1ce4A2 ILE 14 HB -0.37 -0.04 0.09 -0.04 1.89 1.53 1ce4A2 ILE 14 HG12 -0.02 0.00 0.02 -0.04 1.49 1.46 1ce4A2 ILE 14 HG13 -0.07 0.05 -0.18 -0.04 1.21 0.96 1ce4A2 ILE 14 HG23 -0.14 -0.03 -0.11 -0.04 0.93 0.61 1ce4A2 ILE 14 HD13 -0.08 0.02 0.04 -0.04 0.88 0.82 1ce4A2 GLY 15 H 0.04 0.03 -0.14 -0.55 8.43 7.81 1ce4A2 GLY 15 HA2 0.08 0.11 0.27 -0.51 4.01 3.96 1ce4A2 GLY 15 HA3 0.02 0.25 0.68 -0.51 4.01 4.45 1ce4A2 PRO 16 HA -0.04 0.13 0.38 -0.51 4.44 4.40 1ce4A2 PRO 16 HB2 -0.00 0.03 0.02 -0.04 2.28 2.28 1ce4A2 PRO 16 HB3 -0.01 0.06 0.10 -0.04 2.02 2.14 1ce4A2 PRO 16 HG2 -0.01 -0.04 0.01 -0.04 2.03 1.95 1ce4A2 PRO 16 HG3 0.01 0.10 0.04 -0.04 2.03 2.13 1ce4A2 PRO 16 HD2 -0.02 0.14 -0.42 -0.04 3.68 3.34 1ce4A2 PRO 16 HD3 -0.00 0.21 0.14 -0.04 3.65 3.95 1ce4A2 GLY 17 H -0.22 0.17 -0.30 -0.55 8.43 7.53 1ce4A2 GLY 17 HA2 -1.09 0.13 0.40 -0.51 4.01 2.94 1ce4A2 GLY 17 HA3 -1.45 0.04 0.25 -0.51 4.01 2.35 1ce4A2 ARG 18 H -0.32 0.69 -0.66 -0.55 8.46 7.63 1ce4A2 ARG 18 HA -0.46 0.05 0.28 -0.75 4.34 3.46 1ce4A2 ARG 18 HB2 -0.11 -0.01 0.08 -0.04 1.90 1.82 1ce4A2 ARG 18 HB3 -0.09 0.16 0.13 -0.04 1.80 1.97 1ce4A2 ARG 18 HG2 -0.16 0.15 0.17 -0.04 1.67 1.78 1ce4A2 ARG 18 HG3 -0.15 -0.03 -0.09 -0.04 1.67 1.36 1ce4A2 ARG 18 HD2 -0.05 -0.02 0.03 -0.04 3.22 3.14 1ce4A2 ARG 18 HD3 -0.05 -0.02 0.00 -0.04 3.22 3.11 1ce4A2 ALA 19 H -0.46 0.06 -0.54 -0.55 8.40 6.91 1ce4A2 ALA 19 HA -0.25 0.18 0.73 -0.75 4.34 4.25 1ce4A2 ALA 19 HB3 -0.05 0.02 0.03 -0.04 1.41 1.37 1ce4A2 PHE 20 H -0.71 0.48 -0.02 -0.55 8.34 7.55 1ce4A2 PHE 20 HA -0.08 0.08 0.42 -0.75 4.62 4.30 1ce4A2 PHE 20 HB2 -0.04 -0.02 0.13 -0.04 3.15 3.18 1ce4A2 PHE 20 HB3 -0.07 0.13 -0.12 -0.04 3.06 2.95 1ce4A2 PHE 20 HD2 -0.06 0.01 -0.24 -0.04 7.28 6.95 1ce4A2 PHE 20 HE2 -0.04 0.04 -0.07 -0.04 7.38 7.26 1ce4A2 PHE 20 HZ -0.03 0.02 -0.06 -0.04 7.32 7.21 1ce4A2 TYR 21 H -0.71 0.28 0.11 -0.55 8.29 7.43 1ce4A2 TYR 21 HA -0.22 0.03 0.10 -0.75 4.56 3.71 1ce4A2 TYR 21 HB2 -1.03 -0.04 0.06 -0.04 3.06 2.01 1ce4A2 TYR 21 HB3 -0.49 -0.10 0.01 -0.04 2.98 2.36 1ce4A2 TYR 21 HD2 -0.06 -0.12 -0.14 -0.04 7.15 6.79 1ce4A2 TYR 21 HE2 0.02 0.00 -0.02 -0.04 6.85 6.81 1ce4A2 THR 22 H 0.30 0.03 -0.69 -0.55 8.28 7.37 1ce4A2 THR 22 HA 0.14 0.06 0.39 -0.75 4.39 4.23 1ce4A2 THR 22 HB 0.13 -0.06 -0.02 -0.04 4.32 4.33 1ce4A2 THR 22 HG23 0.19 0.03 0.09 -0.04 1.22 1.49 1ce4A2 THR 23 H 0.10 0.24 0.10 -0.55 8.28 8.17 1ce4A2 THR 23 HA 0.09 0.08 0.24 -0.75 4.39 4.05 1ce4A2 THR 23 HB 0.05 0.07 0.02 -0.04 4.32 4.42 1ce4A2 THR 23 HG23 0.06 0.04 0.06 -0.04 1.22 1.33 1ce4A2 GLY 24 H 0.07 0.11 -0.02 -0.55 8.43 8.04 1ce4A2 GLY 24 HA2 0.05 0.07 0.36 -0.51 4.01 3.98 1ce4A2 GLY 24 HA3 0.05 0.08 0.24 -0.51 4.01 3.86 1ce4A2 GLU 25 H 0.11 0.25 -0.50 -0.55 8.60 7.92 1ce4A2 GLU 25 HA 0.03 0.11 0.49 -0.75 4.29 4.17 1ce4A2 GLU 25 HB2 0.06 -0.03 0.07 -0.04 2.09 2.15 1ce4A2 GLU 25 HB3 0.23 -0.05 0.12 -0.04 1.99 2.25 1ce4A2 GLU 25 HG2 0.02 -0.05 -0.18 -0.04 2.34 2.09 1ce4A2 GLU 25 HG3 -0.07 0.09 0.05 -0.04 2.34 2.37 1ce4A2 ILE 26 H 0.21 0.33 0.09 -0.55 8.25 8.34 1ce4A2 ILE 26 HA 0.14 0.07 0.36 -0.75 4.18 4.00 1ce4A2 ILE 26 HB 0.05 0.05 -0.04 -0.04 1.89 1.90 1ce4A2 ILE 26 HG12 0.26 -0.04 -0.06 -0.04 1.49 1.61 1ce4A2 ILE 26 HG13 0.13 0.08 0.05 -0.04 1.21 1.42 1ce4A2 ILE 26 HG23 -0.01 0.00 0.02 -0.04 0.93 0.90 1ce4A2 ILE 26 HD13 0.02 -0.04 -0.42 -0.04 0.88 0.39 1ce4A2 ILE 27 H 0.08 0.63 -0.09 -0.55 8.25 8.32 1ce4A2 ILE 27 HA 0.04 0.05 0.37 -0.75 4.18 3.89 1ce4A2 ILE 27 HB 0.05 0.06 -0.13 -0.04 1.89 1.83 1ce4A2 ILE 27 HG12 0.04 -0.06 -0.05 -0.04 1.49 1.39 1ce4A2 ILE 27 HG13 0.04 0.03 -0.03 -0.04 1.21 1.21 1ce4A2 ILE 27 HG23 0.04 0.00 -0.15 -0.04 0.93 0.78 1ce4A2 ILE 27 HD13 0.05 0.01 -0.03 -0.04 0.88 0.87 1ce4A2 GLY 28 H 0.05 0.27 -0.35 -0.55 8.43 7.86 1ce4A2 GLY 28 HA2 0.03 -0.04 0.43 -0.51 4.01 3.92 1ce4A2 GLY 28 HA3 0.03 0.18 0.43 -0.51 4.01 4.14 1ce4A2 ASP 29 H 0.04 0.72 -0.06 -0.55 8.40 8.55 1ce4A2 ASP 29 HA 0.01 0.02 0.43 -0.75 4.63 4.34 1ce4A2 ASP 29 HB2 0.04 0.08 0.14 -0.04 2.71 2.92 1ce4A2 ASP 29 HB3 0.04 0.07 0.14 -0.04 2.70 2.91 1ce4A2 ILE 30 H 0.02 0.56 -0.05 -0.55 8.25 8.24 1ce4A2 ILE 30 HA -0.05 -0.01 0.44 -0.75 4.18 3.79 1ce4A2 ILE 30 HB 0.03 0.04 0.24 -0.04 1.89 2.16 1ce4A2 ILE 30 HG12 0.01 0.08 0.09 -0.04 1.49 1.63 1ce4A2 ILE 30 HG13 0.01 -0.10 -0.02 -0.04 1.21 1.06 1ce4A2 ILE 30 HG23 0.04 -0.03 -0.06 -0.04 0.93 0.84 1ce4A2 ILE 30 HD13 -0.03 -0.02 0.02 -0.04 0.88 0.81 1ce4A2 ARG 31 H 0.05 0.56 -0.20 -0.55 8.46 8.31 1ce4A2 ARG 31 HA 0.23 0.03 0.74 -0.75 4.34 4.58 1ce4A2 ARG 31 HB2 0.05 0.09 0.14 -0.04 1.90 2.15 1ce4A2 ARG 31 HB3 0.07 -0.10 0.08 -0.04 1.80 1.81 1ce4A2 ARG 31 HG2 0.05 0.10 -0.02 -0.04 1.67 1.75 1ce4A2 ARG 31 HG3 0.05 -0.11 -0.01 -0.04 1.67 1.56 1ce4A2 ARG 31 HD2 0.08 0.05 -0.15 -0.04 3.22 3.15 1ce4A2 ARG 31 HD3 0.06 -0.11 -0.08 -0.04 3.22 3.05 1ce4A2 GLN 32 H 0.03 0.47 0.10 -0.55 8.47 8.53 1ce4A2 GLN 32 HA 0.04 -0.07 0.65 -0.75 4.36 4.23 1ce4A2 GLN 32 HB2 0.00 0.31 0.26 -0.04 2.15 2.68 1ce4A2 GLN 32 HB3 0.01 -0.06 0.20 -0.04 2.02 2.13 1ce4A2 GLN 32 HG2 0.02 0.17 0.09 -0.04 2.40 2.63 1ce4A2 GLN 32 HG3 0.01 -0.13 0.05 -0.04 2.39 2.28 1ce4A2 GLN 32 HE21 0.01 0.00 0.04 -0.04 6.97 6.98 1ce4A2 GLN 32 HE22 0.02 -0.07 0.00 -0.04 7.69 7.60 1ce4A2 ALA 33 H -0.05 0.61 -0.13 -0.55 8.40 8.29 1ce4A2 ALA 33 HA -0.07 -0.10 -0.17 -0.75 4.34 3.25 1ce4A2 ALA 33 HB3 -0.13 0.00 0.03 -0.04 1.41 1.28 1ce4A2 HIS 34 H 0.00 0.42 -0.74 -0.55 8.41 7.56 1ce4A2 HIS 34 HA 0.01 0.11 0.79 -0.75 4.63 4.78 1ce4A2 HIS 34 HB2 0.01 0.09 0.04 -0.04 3.26 3.36 1ce4A2 HIS 34 HB3 0.00 -0.10 0.14 -0.04 3.20 3.20 1ce4A2 HIS 34 HD2 0.01 0.21 0.06 -0.04 6.97 7.20 1ce4A2 HIS 34 HE1 0.01 -0.09 -0.02 -0.04 7.75 7.60 1ce4A2 CYS 35 H 0.03 0.50 0.13 -0.55 8.50 8.62 1ce4A2 CYS 35 HA 0.03 0.02 0.24 -0.75 4.58 4.12 1ce4A2 CYS 35 HB2 0.01 0.30 0.16 -0.04 2.97 3.41 1ce4A2 CYS 35 HB3 0.00 -0.09 0.00 -0.04 2.97 2.84