============================================================================= 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 17.528 16.464 0.296 -99.200 -91.000 PHE 20 1.000 23.518 8.016 4.237 -99.200 -91.000 TYR 21 0.840 16.852 6.867 -1.516 -99.200 -91.000 HIS 34 0.900 13.180 -7.548 -2.526 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ce4A19 CYS 1 HA 0.02 0.11 0.03 -0.75 4.58 3.99 1ce4A19 CYS 1 HB2 0.01 0.02 0.00 -0.04 2.97 2.96 1ce4A19 CYS 1 HB3 0.00 -0.10 0.16 -0.04 2.97 2.99 1ce4A19 THR 2 H 0.00 0.16 0.01 -0.55 8.28 7.91 1ce4A19 THR 2 HA 0.01 0.14 0.44 -0.75 4.39 4.23 1ce4A19 THR 2 HB 0.01 0.06 -0.08 -0.04 4.32 4.28 1ce4A19 THR 2 HG23 0.00 0.04 -0.03 -0.04 1.22 1.19 1ce4A19 ARG 3 H 0.01 0.09 0.11 -0.55 8.46 8.12 1ce4A19 ARG 3 HA 0.00 0.09 0.36 -0.75 4.34 4.04 1ce4A19 ARG 3 HB2 0.00 0.00 0.08 -0.04 1.90 1.94 1ce4A19 ARG 3 HB3 0.00 0.00 0.13 -0.04 1.80 1.89 1ce4A19 ARG 3 HG2 0.00 -0.03 -0.24 -0.04 1.67 1.36 1ce4A19 ARG 3 HG3 0.00 -0.01 -0.02 -0.04 1.67 1.61 1ce4A19 ARG 3 HD2 0.01 -0.01 0.01 -0.04 3.22 3.19 1ce4A19 ARG 3 HD3 0.01 -0.02 0.10 -0.04 3.22 3.26 1ce4A19 PRO 4 HA -0.00 0.15 0.24 -0.51 4.44 4.32 1ce4A19 PRO 4 HB2 -0.01 0.02 0.07 -0.04 2.28 2.33 1ce4A19 PRO 4 HB3 -0.00 0.09 0.11 -0.04 2.02 2.17 1ce4A19 PRO 4 HG2 -0.01 -0.11 0.17 -0.04 2.03 2.04 1ce4A19 PRO 4 HG3 -0.00 0.07 0.11 -0.04 2.03 2.17 1ce4A19 PRO 4 HD2 -0.00 0.05 0.19 -0.04 3.68 3.89 1ce4A19 PRO 4 HD3 -0.00 0.22 0.22 -0.04 3.65 4.06 1ce4A19 ASN 5 H -0.01 0.12 0.06 -0.55 8.53 8.15 1ce4A19 ASN 5 HA -0.02 0.02 0.41 -0.75 4.76 4.41 1ce4A19 ASN 5 HB2 -0.02 -0.15 0.04 -0.04 2.88 2.70 1ce4A19 ASN 5 HB3 -0.01 0.03 0.08 -0.04 2.79 2.85 1ce4A19 ASN 5 HD21 -0.00 0.05 -0.11 -0.04 7.03 6.93 1ce4A19 ASN 5 HD22 -0.01 -0.01 -0.04 -0.04 7.74 7.64 1ce4A19 ASN 6 H -0.02 0.69 0.56 -0.55 8.53 9.21 1ce4A19 ASN 6 HA -0.06 0.06 0.36 -0.75 4.76 4.37 1ce4A19 ASN 6 HB2 -0.03 -0.04 -0.33 -0.04 2.88 2.45 1ce4A19 ASN 6 HB3 -0.06 -0.01 0.07 -0.04 2.79 2.75 1ce4A19 ASN 6 HD21 -0.01 0.48 0.13 -0.04 7.03 7.59 1ce4A19 ASN 6 HD22 0.01 -0.05 0.03 -0.04 7.74 7.69 1ce4A19 ASN 7 H -0.06 0.18 -0.52 -0.55 8.53 7.58 1ce4A19 ASN 7 HA -0.12 0.18 0.72 -0.75 4.76 4.79 1ce4A19 ASN 7 HB2 -0.09 -0.03 0.04 -0.04 2.88 2.76 1ce4A19 ASN 7 HB3 -0.07 0.03 -0.01 -0.04 2.79 2.70 1ce4A19 ASN 7 HD21 -0.05 0.39 -0.15 -0.04 7.03 7.17 1ce4A19 ASN 7 HD22 -0.04 -0.05 -0.10 -0.04 7.74 7.50 1ce4A19 THR 8 H -0.04 0.11 -0.04 -0.55 8.28 7.76 1ce4A19 THR 8 HA -0.03 -0.00 0.30 -0.75 4.39 3.90 1ce4A19 THR 8 HB -0.02 -0.02 -0.02 -0.04 4.32 4.23 1ce4A19 THR 8 HG23 -0.03 0.04 -0.48 -0.04 1.22 0.71 1ce4A19 ARG 9 H -0.04 0.68 -0.49 -0.55 8.46 8.05 1ce4A19 ARG 9 HA -0.03 0.03 0.20 -0.75 4.34 3.78 1ce4A19 ARG 9 HB2 -0.02 -0.12 0.18 -0.04 1.90 1.90 1ce4A19 ARG 9 HB3 -0.02 0.09 0.19 -0.04 1.80 2.02 1ce4A19 ARG 9 HG2 -0.02 0.31 0.12 -0.04 1.67 2.05 1ce4A19 ARG 9 HG3 -0.01 -0.07 0.03 -0.04 1.67 1.58 1ce4A19 ARG 9 HD2 -0.00 -0.08 -0.07 -0.04 3.22 3.03 1ce4A19 ARG 9 HD3 -0.01 0.02 -0.30 -0.04 3.22 2.89 1ce4A19 LYS 10 H -0.03 0.13 0.13 -0.55 8.42 8.10 1ce4A19 LYS 10 HA -0.08 0.11 0.44 -0.75 4.32 4.03 1ce4A19 LYS 10 HB2 -0.03 0.01 0.08 -0.04 1.87 1.89 1ce4A19 LYS 10 HB3 -0.04 -0.04 0.10 -0.04 1.79 1.77 1ce4A19 LYS 10 HG2 -0.03 0.02 0.02 -0.04 1.46 1.42 1ce4A19 LYS 10 HG3 -0.07 -0.05 0.09 -0.04 1.46 1.40 1ce4A19 LYS 10 HD2 -0.05 -0.01 -0.01 -0.04 1.69 1.58 1ce4A19 LYS 10 HD3 -0.06 0.17 0.10 -0.04 1.68 1.85 1ce4A19 LYS 10 HE2 -0.03 -0.12 -0.35 -0.04 2.99 2.44 1ce4A19 LYS 10 HE3 -0.03 -0.00 -0.11 -0.04 2.99 2.82 1ce4A19 SER 11 H -0.11 0.06 0.08 -0.55 8.46 7.94 1ce4A19 SER 11 HA -0.02 -0.08 0.37 -0.75 4.49 4.00 1ce4A19 SER 11 HB2 0.01 0.20 0.24 -0.04 3.95 4.35 1ce4A19 SER 11 HB3 0.05 -0.00 0.10 -0.04 3.93 4.04 1ce4A19 ILE 12 H -0.27 -0.10 0.07 -0.55 8.25 7.39 1ce4A19 ILE 12 HA -0.16 0.33 0.64 -0.75 4.18 4.24 1ce4A19 ILE 12 HB -0.27 -0.18 0.12 -0.04 1.89 1.53 1ce4A19 ILE 12 HG12 -0.12 0.15 -0.16 -0.04 1.49 1.31 1ce4A19 ILE 12 HG13 -0.14 -0.27 -0.53 -0.04 1.21 0.23 1ce4A19 ILE 12 HG23 -0.14 0.06 -0.06 -0.04 0.93 0.75 1ce4A19 ILE 12 HD13 -0.13 0.04 0.02 -0.04 0.88 0.77 1ce4A19 HIS 13 H -0.22 -0.11 0.13 -0.55 8.41 7.66 1ce4A19 HIS 13 HA -0.06 0.14 0.27 -0.75 4.63 4.22 1ce4A19 HIS 13 HB2 -0.01 0.17 0.11 -0.04 3.26 3.49 1ce4A19 HIS 13 HB3 -0.03 0.03 0.13 -0.04 3.20 3.28 1ce4A19 HIS 13 HD2 -0.01 0.07 0.07 -0.04 6.97 7.06 1ce4A19 HIS 13 HE1 0.01 0.03 0.06 -0.04 7.75 7.80 1ce4A19 ILE 14 H -0.10 0.02 0.09 -0.55 8.25 7.71 1ce4A19 ILE 14 HA -0.11 -0.00 0.26 -0.75 4.18 3.57 1ce4A19 ILE 14 HB 0.01 0.17 0.02 -0.04 1.89 2.05 1ce4A19 ILE 14 HG12 0.15 0.04 -0.63 -0.04 1.49 1.00 1ce4A19 ILE 14 HG13 0.12 0.10 -0.27 -0.04 1.21 1.12 1ce4A19 ILE 14 HG23 -0.20 -0.03 -0.06 -0.04 0.93 0.59 1ce4A19 ILE 14 HD13 0.11 -0.02 -0.07 -0.04 0.88 0.86 1ce4A19 GLY 15 H -0.08 0.08 -0.19 -0.55 8.43 7.69 1ce4A19 GLY 15 HA2 0.00 0.11 0.18 -0.51 4.01 3.80 1ce4A19 GLY 15 HA3 -0.03 0.12 0.57 -0.51 4.01 4.16 1ce4A19 PRO 16 HA -0.07 0.16 0.56 -0.51 4.44 4.58 1ce4A19 PRO 16 HB2 -0.03 0.06 0.05 -0.04 2.28 2.32 1ce4A19 PRO 16 HB3 -0.03 0.08 0.13 -0.04 2.02 2.16 1ce4A19 PRO 16 HG2 -0.04 -0.05 0.10 -0.04 2.03 1.99 1ce4A19 PRO 16 HG3 -0.02 0.11 0.06 -0.04 2.03 2.14 1ce4A19 PRO 16 HD2 -0.06 0.11 0.01 -0.04 3.68 3.71 1ce4A19 PRO 16 HD3 -0.04 0.19 0.12 -0.04 3.65 3.88 1ce4A19 GLY 17 H -0.22 0.15 -0.10 -0.55 8.43 7.71 1ce4A19 GLY 17 HA2 -0.70 0.12 0.33 -0.51 4.01 3.24 1ce4A19 GLY 17 HA3 -1.40 0.06 0.28 -0.51 4.01 2.44 1ce4A19 ARG 18 H -0.27 0.65 -0.66 -0.55 8.46 7.62 1ce4A19 ARG 18 HA -0.26 0.09 0.49 -0.75 4.34 3.91 1ce4A19 ARG 18 HB2 -0.45 0.02 0.15 -0.04 1.90 1.58 1ce4A19 ARG 18 HB3 -0.11 0.20 0.13 -0.04 1.80 1.98 1ce4A19 ARG 18 HG2 -0.14 0.01 0.04 -0.04 1.67 1.54 1ce4A19 ARG 18 HG3 -0.18 0.06 0.09 -0.04 1.67 1.60 1ce4A19 ARG 18 HD2 -0.18 0.01 -0.07 -0.04 3.22 2.94 1ce4A19 ARG 18 HD3 -0.26 -0.04 -0.32 -0.04 3.22 2.57 1ce4A19 ALA 19 H -0.31 0.11 -0.36 -0.55 8.40 7.29 1ce4A19 ALA 19 HA -0.18 0.13 0.51 -0.75 4.34 4.04 1ce4A19 ALA 19 HB3 -0.01 0.01 0.07 -0.04 1.41 1.44 1ce4A19 PHE 20 H -0.28 0.39 -0.55 -0.55 8.34 7.35 1ce4A19 PHE 20 HA 0.04 0.04 0.32 -0.75 4.62 4.26 1ce4A19 PHE 20 HB2 0.03 -0.06 0.19 -0.04 3.15 3.26 1ce4A19 PHE 20 HB3 0.01 0.14 -0.02 -0.04 3.06 3.14 1ce4A19 PHE 20 HD2 0.02 0.00 -0.15 -0.04 7.28 7.11 1ce4A19 PHE 20 HE2 0.01 -0.00 -0.03 -0.04 7.38 7.31 1ce4A19 PHE 20 HZ 0.00 -0.01 -0.01 -0.04 7.32 7.27 1ce4A19 TYR 21 H 0.14 0.32 -0.09 -0.55 8.29 8.12 1ce4A19 TYR 21 HA 0.05 0.02 0.31 -0.75 4.56 4.19 1ce4A19 TYR 21 HB2 0.01 0.28 0.16 -0.04 3.06 3.47 1ce4A19 TYR 21 HB3 -0.05 -0.03 0.00 -0.04 2.98 2.87 1ce4A19 TYR 21 HD2 -0.02 -0.04 -0.01 -0.04 7.15 7.04 1ce4A19 TYR 21 HE2 -0.02 -0.08 -0.12 -0.04 6.85 6.59 1ce4A19 THR 22 H 0.23 0.43 -0.88 -0.55 8.28 7.52 1ce4A19 THR 22 HA 0.12 -0.06 0.34 -0.75 4.39 4.03 1ce4A19 THR 22 HB 0.05 -0.13 0.04 -0.04 4.32 4.24 1ce4A19 THR 22 HG23 0.06 0.01 -0.13 -0.04 1.22 1.12 1ce4A19 THR 23 H 0.08 0.19 0.09 -0.55 8.28 8.08 1ce4A19 THR 23 HA 0.08 0.08 0.20 -0.75 4.39 3.99 1ce4A19 THR 23 HB 0.04 0.08 0.02 -0.04 4.32 4.43 1ce4A19 THR 23 HG23 0.05 0.03 0.07 -0.04 1.22 1.33 1ce4A19 GLY 24 H 0.04 0.10 0.01 -0.55 8.43 8.04 1ce4A19 GLY 24 HA2 0.03 0.05 0.35 -0.51 4.01 3.93 1ce4A19 GLY 24 HA3 0.02 0.07 0.21 -0.51 4.01 3.80 1ce4A19 GLU 25 H 0.06 0.19 -0.60 -0.55 8.60 7.71 1ce4A19 GLU 25 HA 0.03 0.04 0.62 -0.75 4.29 4.23 1ce4A19 GLU 25 HB2 -0.00 -0.05 0.12 -0.04 2.09 2.12 1ce4A19 GLU 25 HB3 0.13 0.04 0.09 -0.04 1.99 2.20 1ce4A19 GLU 25 HG2 -0.21 -0.09 0.05 -0.04 2.34 2.05 1ce4A19 GLU 25 HG3 -0.11 -0.20 -0.16 -0.04 2.34 1.82 1ce4A19 ILE 26 H 0.23 0.59 0.02 -0.55 8.25 8.54 1ce4A19 ILE 26 HA 0.13 0.07 0.32 -0.75 4.18 3.95 1ce4A19 ILE 26 HB 0.03 0.00 -0.08 -0.04 1.89 1.80 1ce4A19 ILE 26 HG12 0.25 -0.01 -0.43 -0.04 1.49 1.26 1ce4A19 ILE 26 HG13 0.13 0.04 -0.21 -0.04 1.21 1.12 1ce4A19 ILE 26 HG23 -0.22 0.02 -0.02 -0.04 0.93 0.66 1ce4A19 ILE 26 HD13 0.10 0.01 -0.27 -0.04 0.88 0.68 1ce4A19 ILE 27 H 0.06 0.63 -0.04 -0.55 8.25 8.36 1ce4A19 ILE 27 HA 0.01 0.02 0.37 -0.75 4.18 3.83 1ce4A19 ILE 27 HB 0.04 0.11 -0.06 -0.04 1.89 1.93 1ce4A19 ILE 27 HG12 0.03 -0.04 -0.05 -0.04 1.49 1.39 1ce4A19 ILE 27 HG13 0.03 0.02 -0.01 -0.04 1.21 1.20 1ce4A19 ILE 27 HG23 0.03 0.00 -0.13 -0.04 0.93 0.79 1ce4A19 ILE 27 HD13 0.04 0.00 -0.03 -0.04 0.88 0.85 1ce4A19 GLY 28 H 0.05 0.16 -0.66 -0.55 8.43 7.43 1ce4A19 GLY 28 HA2 0.01 -0.05 0.44 -0.51 4.01 3.91 1ce4A19 GLY 28 HA3 0.03 0.22 0.37 -0.51 4.01 4.12 1ce4A19 ASP 29 H 0.06 0.72 -0.00 -0.55 8.40 8.63 1ce4A19 ASP 29 HA 0.00 -0.02 0.34 -0.75 4.63 4.20 1ce4A19 ASP 29 HB2 0.13 0.10 0.14 -0.04 2.71 3.04 1ce4A19 ASP 29 HB3 0.00 0.08 0.13 -0.04 2.70 2.87 1ce4A19 ILE 30 H -0.04 0.65 -0.10 -0.55 8.25 8.21 1ce4A19 ILE 30 HA -0.20 -0.02 0.42 -0.75 4.18 3.63 1ce4A19 ILE 30 HB -0.04 0.08 0.19 -0.04 1.89 2.07 1ce4A19 ILE 30 HG12 -0.05 0.13 0.01 -0.04 1.49 1.53 1ce4A19 ILE 30 HG13 -0.01 -0.09 -0.08 -0.04 1.21 0.99 1ce4A19 ILE 30 HG23 -0.02 -0.02 -0.09 -0.04 0.93 0.76 1ce4A19 ILE 30 HD13 -0.03 -0.02 -0.02 -0.04 0.88 0.77 1ce4A19 ARG 31 H -0.08 0.59 -0.16 -0.55 8.46 8.26 1ce4A19 ARG 31 HA -0.09 0.02 0.46 -0.75 4.34 3.98 1ce4A19 ARG 31 HB2 -0.01 0.12 0.17 -0.04 1.90 2.14 1ce4A19 ARG 31 HB3 0.03 0.01 -0.08 -0.04 1.80 1.71 1ce4A19 ARG 31 HG2 0.08 -0.05 -0.01 -0.04 1.67 1.64 1ce4A19 ARG 31 HG3 0.02 0.04 0.02 -0.04 1.67 1.71 1ce4A19 ARG 31 HD2 0.03 -0.10 -0.08 -0.04 3.22 3.04 1ce4A19 ARG 31 HD3 0.02 0.06 -0.14 -0.04 3.22 3.11 1ce4A19 GLN 32 H -0.05 0.63 0.00 -0.55 8.47 8.50 1ce4A19 GLN 32 HA -0.02 -0.09 0.51 -0.75 4.36 4.02 1ce4A19 GLN 32 HB2 -0.02 0.06 0.07 -0.04 2.15 2.22 1ce4A19 GLN 32 HB3 -0.01 -0.05 0.11 -0.04 2.02 2.03 1ce4A19 GLN 32 HG2 -0.01 -0.09 -0.03 -0.04 2.40 2.24 1ce4A19 GLN 32 HG3 -0.01 0.18 -0.14 -0.04 2.39 2.38 1ce4A19 GLN 32 HE21 -0.00 -0.00 -0.01 -0.04 6.97 6.91 1ce4A19 GLN 32 HE22 0.00 -0.06 -0.02 -0.04 7.69 7.57 1ce4A19 ALA 33 H -0.14 0.62 -0.26 -0.55 8.40 8.08 1ce4A19 ALA 33 HA -0.03 0.01 0.48 -0.75 4.34 4.05 1ce4A19 ALA 33 HB3 -0.12 0.00 0.11 -0.04 1.41 1.36 1ce4A19 HIS 34 H -0.09 0.53 -0.49 -0.55 8.41 7.80 1ce4A19 HIS 34 HA 0.00 0.06 0.76 -0.75 4.63 4.70 1ce4A19 HIS 34 HB2 0.01 0.15 0.14 -0.04 3.26 3.52 1ce4A19 HIS 34 HB3 0.00 -0.11 0.17 -0.04 3.20 3.22 1ce4A19 HIS 34 HD2 0.00 0.04 -0.18 -0.04 6.97 6.79 1ce4A19 HIS 34 HE1 0.01 -0.11 -0.11 -0.04 7.75 7.49 1ce4A19 CYS 35 H 0.04 0.33 -0.35 -0.55 8.50 7.97 1ce4A19 CYS 35 HA 0.04 0.19 0.15 -0.75 4.58 4.21 1ce4A19 CYS 35 HB2 0.02 0.07 0.19 -0.04 2.97 3.21 1ce4A19 CYS 35 HB3 0.01 -0.02 0.15 -0.04 2.97 3.08