============================================================================= 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 16.473 11.793 4.116 -99.200 -91.000 PHE 20 1.000 25.108 8.297 0.543 -99.200 -91.000 TYR 21 0.840 16.326 7.357 0.033 -99.200 -91.000 HIS 34 0.900 9.885 -7.224 -3.246 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ce4A8 CYS 1 HA -0.01 0.05 -0.11 -0.75 4.58 3.75 1ce4A8 CYS 1 HB2 -0.00 -0.04 -0.05 -0.04 2.97 2.83 1ce4A8 CYS 1 HB3 -0.01 -0.08 0.05 -0.04 2.97 2.89 1ce4A8 THR 2 H -0.02 0.00 -0.03 -0.55 8.28 7.69 1ce4A8 THR 2 HA -0.03 0.11 0.35 -0.75 4.39 4.06 1ce4A8 THR 2 HB -0.03 0.06 0.10 -0.04 4.32 4.41 1ce4A8 THR 2 HG23 -0.01 -0.01 -0.05 -0.04 1.22 1.11 1ce4A8 ARG 3 H -0.02 0.09 -0.01 -0.55 8.46 7.97 1ce4A8 ARG 3 HA 0.00 0.20 0.57 -0.75 4.34 4.35 1ce4A8 ARG 3 HB2 -0.02 0.07 -0.06 -0.04 1.90 1.84 1ce4A8 ARG 3 HB3 -0.03 -0.05 0.11 -0.04 1.80 1.79 1ce4A8 ARG 3 HG2 -0.04 -0.03 0.02 -0.04 1.67 1.58 1ce4A8 ARG 3 HG3 -0.02 -0.02 0.11 -0.04 1.67 1.69 1ce4A8 ARG 3 HD2 0.00 0.05 -0.29 -0.04 3.22 2.94 1ce4A8 ARG 3 HD3 0.00 0.02 -0.05 -0.04 3.22 3.16 1ce4A8 PRO 4 HA -0.01 0.17 0.63 -0.51 4.44 4.72 1ce4A8 PRO 4 HB2 -0.00 0.01 0.07 -0.04 2.28 2.31 1ce4A8 PRO 4 HB3 -0.01 0.03 -0.01 -0.04 2.02 1.99 1ce4A8 PRO 4 HG2 -0.00 -0.12 -0.00 -0.04 2.03 1.87 1ce4A8 PRO 4 HG3 -0.00 0.04 -0.08 -0.04 2.03 1.95 1ce4A8 PRO 4 HD2 0.00 0.27 -0.15 -0.04 3.68 3.76 1ce4A8 PRO 4 HD3 -0.00 0.11 -0.56 -0.04 3.65 3.16 1ce4A8 ASN 5 H -0.00 0.03 0.04 -0.55 8.53 8.06 1ce4A8 ASN 5 HA 0.00 0.17 0.69 -0.75 4.76 4.87 1ce4A8 ASN 5 HB2 -0.00 0.02 0.02 -0.04 2.88 2.87 1ce4A8 ASN 5 HB3 -0.00 0.12 -0.16 -0.04 2.79 2.71 1ce4A8 ASN 5 HD21 -0.00 0.04 -0.20 -0.04 7.03 6.82 1ce4A8 ASN 5 HD22 -0.00 0.03 -0.01 -0.04 7.74 7.72 1ce4A8 ASN 6 H -0.00 0.04 0.11 -0.55 8.53 8.13 1ce4A8 ASN 6 HA -0.00 0.16 0.52 -0.75 4.76 4.68 1ce4A8 ASN 6 HB2 -0.00 -0.02 0.18 -0.04 2.88 3.00 1ce4A8 ASN 6 HB3 -0.00 0.03 0.12 -0.04 2.79 2.90 1ce4A8 ASN 6 HD21 -0.00 -0.02 0.07 -0.04 7.03 7.04 1ce4A8 ASN 6 HD22 -0.00 0.06 -0.00 -0.04 7.74 7.75 1ce4A8 ASN 7 H -0.00 0.14 0.08 -0.55 8.53 8.20 1ce4A8 ASN 7 HA -0.00 0.04 0.35 -0.75 4.76 4.39 1ce4A8 ASN 7 HB2 0.00 0.24 -0.03 -0.04 2.88 3.05 1ce4A8 ASN 7 HB3 0.00 -0.08 -0.04 -0.04 2.79 2.64 1ce4A8 ASN 7 HD21 -0.00 -0.14 -0.43 -0.04 7.03 6.42 1ce4A8 ASN 7 HD22 0.00 0.26 -0.43 -0.04 7.74 7.53 1ce4A8 THR 8 H 0.01 0.66 0.60 -0.55 8.28 9.00 1ce4A8 THR 8 HA 0.03 0.13 0.36 -0.75 4.39 4.14 1ce4A8 THR 8 HB 0.02 0.22 0.06 -0.04 4.32 4.59 1ce4A8 THR 8 HG23 0.03 -0.01 -0.22 -0.04 1.22 0.99 1ce4A8 ARG 9 H 0.00 0.11 -0.55 -0.55 8.46 7.48 1ce4A8 ARG 9 HA 0.00 0.07 0.20 -0.75 4.34 3.86 1ce4A8 ARG 9 HB2 -0.01 -0.06 0.08 -0.04 1.90 1.87 1ce4A8 ARG 9 HB3 0.00 0.17 0.03 -0.04 1.80 1.96 1ce4A8 ARG 9 HG2 -0.00 0.14 -0.06 -0.04 1.67 1.71 1ce4A8 ARG 9 HG3 -0.01 -0.02 -0.33 -0.04 1.67 1.27 1ce4A8 ARG 9 HD2 -0.01 0.04 0.01 -0.04 3.22 3.22 1ce4A8 ARG 9 HD3 -0.01 -0.10 -0.00 -0.04 3.22 3.06 1ce4A8 LYS 10 H -0.06 0.74 0.17 -0.55 8.42 8.70 1ce4A8 LYS 10 HA -0.09 0.03 0.70 -0.75 4.32 4.21 1ce4A8 LYS 10 HB2 -0.09 0.09 0.10 -0.04 1.87 1.94 1ce4A8 LYS 10 HB3 -0.08 -0.06 -0.01 -0.04 1.79 1.60 1ce4A8 LYS 10 HG2 -0.03 -0.08 -0.68 -0.04 1.46 0.64 1ce4A8 LYS 10 HG3 -0.02 0.05 -0.08 -0.04 1.46 1.37 1ce4A8 LYS 10 HD2 -0.04 -0.03 -0.14 -0.04 1.69 1.44 1ce4A8 LYS 10 HD3 -0.02 0.05 -0.16 -0.04 1.68 1.51 1ce4A8 LYS 10 HE2 -0.03 -0.05 -0.04 -0.04 2.99 2.83 1ce4A8 LYS 10 HE3 -0.02 -0.06 -0.03 -0.04 2.99 2.83 1ce4A8 SER 11 H -0.15 0.14 0.07 -0.55 8.46 7.97 1ce4A8 SER 11 HA -0.29 -0.02 0.34 -0.75 4.49 3.76 1ce4A8 SER 11 HB2 -0.37 0.24 0.21 -0.04 3.95 3.99 1ce4A8 SER 11 HB3 -0.62 -0.06 0.20 -0.04 3.93 3.41 1ce4A8 ILE 12 H -0.18 0.09 -0.08 -0.55 8.25 7.53 1ce4A8 ILE 12 HA -0.06 0.12 0.02 -0.75 4.18 3.50 1ce4A8 ILE 12 HB -0.05 -0.03 -0.01 -0.04 1.89 1.76 1ce4A8 ILE 12 HG12 -0.02 0.03 -0.12 -0.04 1.49 1.33 1ce4A8 ILE 12 HG13 -0.09 -0.12 -0.36 -0.04 1.21 0.61 1ce4A8 ILE 12 HG23 0.02 0.02 -0.06 -0.04 0.93 0.87 1ce4A8 ILE 12 HD13 -0.03 0.04 -0.05 -0.04 0.88 0.80 1ce4A8 HIS 13 H -0.26 0.09 -0.63 -0.55 8.41 7.06 1ce4A8 HIS 13 HA -0.00 0.02 0.16 -0.75 4.63 4.04 1ce4A8 HIS 13 HB2 0.00 0.03 -0.02 -0.04 3.26 3.24 1ce4A8 HIS 13 HB3 -0.02 -0.02 0.01 -0.04 3.20 3.13 1ce4A8 HIS 13 HD2 -0.02 -0.04 -0.00 -0.04 6.97 6.86 1ce4A8 HIS 13 HE1 -0.24 0.30 0.12 -0.04 7.75 7.89 1ce4A8 ILE 14 H 0.28 0.08 0.01 -0.55 8.25 8.07 1ce4A8 ILE 14 HA 0.03 0.05 0.37 -0.75 4.18 3.88 1ce4A8 ILE 14 HB 0.09 0.03 0.07 -0.04 1.89 2.03 1ce4A8 ILE 14 HG12 -0.05 0.01 -0.02 -0.04 1.49 1.39 1ce4A8 ILE 14 HG13 -0.24 -0.05 -0.01 -0.04 1.21 0.87 1ce4A8 ILE 14 HG23 -0.12 -0.01 -0.19 -0.04 0.93 0.56 1ce4A8 ILE 14 HD13 -0.38 0.03 -0.03 -0.04 0.88 0.46 1ce4A8 GLY 15 H 0.16 0.09 -0.12 -0.55 8.43 8.01 1ce4A8 GLY 15 HA2 0.07 0.07 0.25 -0.51 4.01 3.89 1ce4A8 GLY 15 HA3 0.02 0.22 0.67 -0.51 4.01 4.41 1ce4A8 PRO 16 HA -0.08 0.13 0.44 -0.51 4.44 4.42 1ce4A8 PRO 16 HB2 -0.03 0.03 0.01 -0.04 2.28 2.25 1ce4A8 PRO 16 HB3 -0.03 0.06 0.12 -0.04 2.02 2.13 1ce4A8 PRO 16 HG2 -0.02 -0.06 0.04 -0.04 2.03 1.95 1ce4A8 PRO 16 HG3 -0.00 0.09 0.07 -0.04 2.03 2.14 1ce4A8 PRO 16 HD2 -0.01 0.33 -0.16 -0.04 3.68 3.79 1ce4A8 PRO 16 HD3 -0.01 0.17 0.19 -0.04 3.65 3.95 1ce4A8 GLY 17 H -0.20 0.19 -0.23 -0.55 8.43 7.64 1ce4A8 GLY 17 HA2 -0.92 0.09 0.27 -0.51 4.01 2.93 1ce4A8 GLY 17 HA3 -1.23 0.04 0.21 -0.51 4.01 2.52 1ce4A8 ARG 18 H -0.38 0.64 -0.75 -0.55 8.46 7.41 1ce4A8 ARG 18 HA -1.07 0.04 0.32 -0.75 4.34 2.88 1ce4A8 ARG 18 HB2 -0.36 0.27 0.16 -0.04 1.90 1.92 1ce4A8 ARG 18 HB3 -0.32 -0.04 0.16 -0.04 1.80 1.55 1ce4A8 ARG 18 HG2 -0.47 -0.03 -0.10 -0.04 1.67 1.02 1ce4A8 ARG 18 HG3 -1.12 0.00 0.06 -0.04 1.67 0.57 1ce4A8 ARG 18 HD2 -0.20 0.05 0.03 -0.04 3.22 3.06 1ce4A8 ARG 18 HD3 -0.19 -0.03 0.02 -0.04 3.22 2.98 1ce4A8 ALA 19 H -0.31 0.18 -0.21 -0.55 8.40 7.51 1ce4A8 ALA 19 HA -0.09 0.09 0.23 -0.75 4.34 3.81 1ce4A8 ALA 19 HB3 -0.01 0.02 0.08 -0.04 1.41 1.45 1ce4A8 PHE 20 H -0.34 0.48 -0.57 -0.55 8.34 7.35 1ce4A8 PHE 20 HA 0.03 0.04 0.42 -0.75 4.62 4.36 1ce4A8 PHE 20 HB2 0.01 -0.06 0.20 -0.04 3.15 3.26 1ce4A8 PHE 20 HB3 0.00 0.08 0.01 -0.04 3.06 3.12 1ce4A8 PHE 20 HD2 -0.01 -0.02 -0.16 -0.04 7.28 7.05 1ce4A8 PHE 20 HE2 -0.02 0.00 -0.05 -0.04 7.38 7.28 1ce4A8 PHE 20 HZ -0.01 -0.00 -0.03 -0.04 7.32 7.23 1ce4A8 TYR 21 H -0.01 0.51 0.05 -0.55 8.29 8.29 1ce4A8 TYR 21 HA -0.06 0.04 0.45 -0.75 4.56 4.24 1ce4A8 TYR 21 HB2 -0.00 -0.11 0.08 -0.04 3.06 2.99 1ce4A8 TYR 21 HB3 -0.17 0.02 -0.12 -0.04 2.98 2.66 1ce4A8 TYR 21 HD2 0.04 -0.12 -0.03 -0.04 7.15 7.00 1ce4A8 TYR 21 HE2 -0.00 -0.02 -0.10 -0.04 6.85 6.69 1ce4A8 THR 22 H 0.19 0.51 -0.67 -0.55 8.28 7.77 1ce4A8 THR 22 HA 0.11 -0.01 0.37 -0.75 4.39 4.11 1ce4A8 THR 22 HB 0.07 -0.07 0.08 -0.04 4.32 4.36 1ce4A8 THR 22 HG23 0.08 0.02 -0.12 -0.04 1.22 1.15 1ce4A8 THR 23 H 0.08 0.19 0.11 -0.55 8.28 8.10 1ce4A8 THR 23 HA 0.09 0.10 0.20 -0.75 4.39 4.02 1ce4A8 THR 23 HB 0.05 0.08 0.02 -0.04 4.32 4.43 1ce4A8 THR 23 HG23 0.06 0.03 0.07 -0.04 1.22 1.33 1ce4A8 GLY 24 H 0.04 0.09 0.02 -0.55 8.43 8.03 1ce4A8 GLY 24 HA2 0.03 0.06 0.40 -0.51 4.01 3.98 1ce4A8 GLY 24 HA3 0.02 0.06 0.26 -0.51 4.01 3.85 1ce4A8 GLU 25 H 0.04 0.21 -0.48 -0.55 8.60 7.83 1ce4A8 GLU 25 HA -0.03 0.05 0.51 -0.75 4.29 4.07 1ce4A8 GLU 25 HB2 -0.07 -0.13 0.22 -0.04 2.09 2.07 1ce4A8 GLU 25 HB3 -0.04 0.10 0.17 -0.04 1.99 2.19 1ce4A8 GLU 25 HG2 -0.34 -0.05 0.03 -0.04 2.34 1.94 1ce4A8 GLU 25 HG3 -0.24 -0.07 0.12 -0.04 2.34 2.11 1ce4A8 ILE 26 H 0.19 0.52 0.04 -0.55 8.25 8.45 1ce4A8 ILE 26 HA 0.26 0.08 0.36 -0.75 4.18 4.13 1ce4A8 ILE 26 HB 0.09 -0.02 -0.07 -0.04 1.89 1.85 1ce4A8 ILE 26 HG12 0.32 0.07 -0.32 -0.04 1.49 1.52 1ce4A8 ILE 26 HG13 0.14 -0.00 -0.18 -0.04 1.21 1.13 1ce4A8 ILE 26 HG23 -0.00 0.01 -0.03 -0.04 0.93 0.87 1ce4A8 ILE 26 HD13 0.11 -0.05 -0.34 -0.04 0.88 0.56 1ce4A8 ILE 27 H 0.08 0.66 -0.12 -0.55 8.25 8.33 1ce4A8 ILE 27 HA 0.05 0.03 0.47 -0.75 4.18 3.97 1ce4A8 ILE 27 HB 0.05 0.09 -0.03 -0.04 1.89 1.95 1ce4A8 ILE 27 HG12 0.04 -0.05 -0.05 -0.04 1.49 1.39 1ce4A8 ILE 27 HG13 0.04 0.01 -0.02 -0.04 1.21 1.20 1ce4A8 ILE 27 HG23 0.04 -0.00 -0.10 -0.04 0.93 0.83 1ce4A8 ILE 27 HD13 0.06 0.02 -0.07 -0.04 0.88 0.84 1ce4A8 GLY 28 H 0.05 0.34 -0.29 -0.55 8.43 7.99 1ce4A8 GLY 28 HA2 0.03 -0.06 0.48 -0.51 4.01 3.96 1ce4A8 GLY 28 HA3 0.02 0.14 0.42 -0.51 4.01 4.09 1ce4A8 ASP 29 H 0.07 0.73 -0.14 -0.55 8.40 8.51 1ce4A8 ASP 29 HA 0.04 0.04 0.43 -0.75 4.63 4.38 1ce4A8 ASP 29 HB2 0.14 0.10 0.18 -0.04 2.71 3.09 1ce4A8 ASP 29 HB3 0.07 0.01 0.11 -0.04 2.70 2.85 1ce4A8 ILE 30 H 0.04 0.57 0.02 -0.55 8.25 8.33 1ce4A8 ILE 30 HA -0.03 -0.01 0.45 -0.75 4.18 3.83 1ce4A8 ILE 30 HB 0.05 0.10 0.24 -0.04 1.89 2.24 1ce4A8 ILE 30 HG12 0.02 0.16 0.07 -0.04 1.49 1.71 1ce4A8 ILE 30 HG13 0.03 -0.09 -0.01 -0.04 1.21 1.10 1ce4A8 ILE 30 HG23 0.10 -0.02 -0.10 -0.04 0.93 0.86 1ce4A8 ILE 30 HD13 -0.01 -0.02 0.00 -0.04 0.88 0.81 1ce4A8 ARG 31 H 0.07 0.60 -0.19 -0.55 8.46 8.39 1ce4A8 ARG 31 HA 0.24 -0.04 0.41 -0.75 4.34 4.19 1ce4A8 ARG 31 HB2 0.05 0.15 0.21 -0.04 1.90 2.27 1ce4A8 ARG 31 HB3 0.06 -0.07 0.03 -0.04 1.80 1.78 1ce4A8 ARG 31 HG2 0.03 -0.07 0.01 -0.04 1.67 1.60 1ce4A8 ARG 31 HG3 0.06 -0.04 0.02 -0.04 1.67 1.66 1ce4A8 ARG 31 HD2 0.08 -0.00 0.00 -0.04 3.22 3.26 1ce4A8 ARG 31 HD3 0.05 0.01 -0.12 -0.04 3.22 3.11 1ce4A8 GLN 32 H 0.05 0.60 0.01 -0.55 8.47 8.58 1ce4A8 GLN 32 HA 0.04 -0.08 0.58 -0.75 4.36 4.14 1ce4A8 GLN 32 HB2 0.01 0.25 0.14 -0.04 2.15 2.52 1ce4A8 GLN 32 HB3 0.02 -0.06 0.12 -0.04 2.02 2.06 1ce4A8 GLN 32 HG2 0.02 -0.13 0.03 -0.04 2.40 2.27 1ce4A8 GLN 32 HG3 0.03 0.11 -0.06 -0.04 2.39 2.42 1ce4A8 GLN 32 HE21 0.01 0.17 -0.15 -0.04 6.97 6.96 1ce4A8 GLN 32 HE22 0.01 0.42 -0.27 -0.04 7.69 7.81 1ce4A8 ALA 33 H -0.03 0.64 -0.21 -0.55 8.40 8.25 1ce4A8 ALA 33 HA -0.07 -0.17 -0.18 -0.75 4.34 3.17 1ce4A8 ALA 33 HB3 -0.13 0.01 0.03 -0.04 1.41 1.29 1ce4A8 HIS 34 H 0.01 0.38 -0.84 -0.55 8.41 7.41 1ce4A8 HIS 34 HA 0.00 0.08 0.76 -0.75 4.63 4.72 1ce4A8 HIS 34 HB2 0.00 0.13 0.07 -0.04 3.26 3.42 1ce4A8 HIS 34 HB3 0.00 -0.10 0.13 -0.04 3.20 3.20 1ce4A8 HIS 34 HD2 0.01 0.20 0.06 -0.04 6.97 7.19 1ce4A8 HIS 34 HE1 0.01 -0.08 -0.05 -0.04 7.75 7.58 1ce4A8 CYS 35 H 0.03 0.60 0.08 -0.55 8.50 8.66 1ce4A8 CYS 35 HA 0.03 0.01 0.19 -0.75 4.58 4.05 1ce4A8 CYS 35 HB2 0.01 0.26 0.16 -0.04 2.97 3.36 1ce4A8 CYS 35 HB3 -0.00 -0.08 0.01 -0.04 2.97 2.85