============================================================================= 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 16.534 11.395 4.349 -99.200 -91.000 PHE 20 1.000 26.301 8.959 2.353 -99.200 -91.000 TYR 21 0.840 17.908 8.371 -0.288 -99.200 -91.000 HIS 34 0.900 11.192 -5.906 -3.383 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ce4A15 CYS 1 HA -0.00 0.17 0.13 -0.75 4.58 4.12 1ce4A15 CYS 1 HB2 0.00 -0.01 -0.01 -0.04 2.97 2.92 1ce4A15 CYS 1 HB3 0.01 -0.17 0.10 -0.04 2.97 2.87 1ce4A15 THR 2 H 0.01 -0.01 -0.00 -0.55 8.28 7.72 1ce4A15 THR 2 HA 0.00 0.14 0.25 -0.75 4.39 4.03 1ce4A15 THR 2 HB 0.02 -0.10 0.17 -0.04 4.32 4.36 1ce4A15 THR 2 HG23 0.02 -0.03 -0.01 -0.04 1.22 1.15 1ce4A15 ARG 3 H 0.01 0.01 0.06 -0.55 8.46 7.98 1ce4A15 ARG 3 HA 0.01 0.03 0.32 -0.75 4.34 3.94 1ce4A15 ARG 3 HB2 0.01 0.00 0.07 -0.04 1.90 1.94 1ce4A15 ARG 3 HB3 0.01 -0.02 0.13 -0.04 1.80 1.88 1ce4A15 ARG 3 HG2 0.00 -0.01 -0.02 -0.04 1.67 1.60 1ce4A15 ARG 3 HG3 0.00 -0.04 -0.09 -0.04 1.67 1.50 1ce4A15 ARG 3 HD2 0.00 0.01 -0.02 -0.04 3.22 3.17 1ce4A15 ARG 3 HD3 0.00 0.00 -0.00 -0.04 3.22 3.18 1ce4A15 PRO 4 HA 0.00 0.19 0.26 -0.51 4.44 4.38 1ce4A15 PRO 4 HB2 0.02 -0.01 0.07 -0.04 2.28 2.32 1ce4A15 PRO 4 HB3 0.01 0.06 0.09 -0.04 2.02 2.14 1ce4A15 PRO 4 HG2 0.01 -0.05 0.07 -0.04 2.03 2.02 1ce4A15 PRO 4 HG3 0.01 0.04 0.07 -0.04 2.03 2.10 1ce4A15 PRO 4 HD2 0.01 0.02 0.13 -0.04 3.68 3.80 1ce4A15 PRO 4 HD3 0.00 0.15 0.14 -0.04 3.65 3.91 1ce4A15 ASN 5 H 0.01 0.02 -0.00 -0.55 8.53 8.01 1ce4A15 ASN 5 HA 0.00 0.01 0.32 -0.75 4.76 4.33 1ce4A15 ASN 5 HB2 0.00 0.06 -0.04 -0.04 2.88 2.86 1ce4A15 ASN 5 HB3 0.00 -0.04 0.01 -0.04 2.79 2.73 1ce4A15 ASN 5 HD21 0.00 -0.13 -0.65 -0.04 7.03 6.22 1ce4A15 ASN 5 HD22 0.00 -0.03 -0.27 -0.04 7.74 7.41 1ce4A15 ASN 6 H -0.00 0.11 -0.18 -0.55 8.53 7.92 1ce4A15 ASN 6 HA -0.00 -0.07 0.27 -0.75 4.76 4.20 1ce4A15 ASN 6 HB2 -0.00 -0.08 0.06 -0.04 2.88 2.82 1ce4A15 ASN 6 HB3 -0.00 0.01 -0.01 -0.04 2.79 2.75 1ce4A15 ASN 6 HD21 -0.00 0.29 -0.32 -0.04 7.03 6.96 1ce4A15 ASN 6 HD22 -0.01 0.13 -0.09 -0.04 7.74 7.73 1ce4A15 ASN 7 H -0.01 0.10 0.17 -0.55 8.53 8.24 1ce4A15 ASN 7 HA -0.01 0.15 0.91 -0.75 4.76 5.05 1ce4A15 ASN 7 HB2 -0.02 -0.04 0.13 -0.04 2.88 2.91 1ce4A15 ASN 7 HB3 -0.01 0.03 0.16 -0.04 2.79 2.92 1ce4A15 ASN 7 HD21 -0.01 0.08 0.18 -0.04 7.03 7.24 1ce4A15 ASN 7 HD22 -0.02 0.09 0.08 -0.04 7.74 7.86 1ce4A15 THR 8 H -0.01 0.08 0.07 -0.55 8.28 7.87 1ce4A15 THR 8 HA -0.01 0.02 0.24 -0.75 4.39 3.88 1ce4A15 THR 8 HB 0.00 0.30 -0.26 -0.04 4.32 4.32 1ce4A15 THR 8 HG23 0.00 0.02 -0.25 -0.04 1.22 0.95 1ce4A15 ARG 9 H -0.03 0.28 -1.17 -0.55 8.46 6.99 1ce4A15 ARG 9 HA -0.06 0.06 0.17 -0.75 4.34 3.76 1ce4A15 ARG 9 HB2 -0.04 -0.06 0.01 -0.04 1.90 1.77 1ce4A15 ARG 9 HB3 -0.06 -0.06 0.05 -0.04 1.80 1.69 1ce4A15 ARG 9 HG2 -0.03 0.05 0.08 -0.04 1.67 1.74 1ce4A15 ARG 9 HG3 -0.03 -0.07 0.05 -0.04 1.67 1.58 1ce4A15 ARG 9 HD2 -0.03 0.13 0.04 -0.04 3.22 3.33 1ce4A15 ARG 9 HD3 -0.02 0.03 0.07 -0.04 3.22 3.26 1ce4A15 LYS 10 H -0.07 0.12 -0.55 -0.55 8.42 7.36 1ce4A15 LYS 10 HA -0.19 -0.02 0.59 -0.75 4.32 3.95 1ce4A15 LYS 10 HB2 -0.08 0.00 0.10 -0.04 1.87 1.85 1ce4A15 LYS 10 HB3 -0.08 -0.03 0.06 -0.04 1.79 1.71 1ce4A15 LYS 10 HG2 -0.04 0.12 -0.06 -0.04 1.46 1.44 1ce4A15 LYS 10 HG3 -0.03 0.03 0.02 -0.04 1.46 1.45 1ce4A15 LYS 10 HD2 -0.03 0.00 -0.02 -0.04 1.69 1.59 1ce4A15 LYS 10 HD3 -0.04 -0.10 -0.09 -0.04 1.68 1.41 1ce4A15 LYS 10 HE2 -0.02 -0.02 -0.05 -0.04 2.99 2.86 1ce4A15 LYS 10 HE3 -0.02 0.06 -0.07 -0.04 2.99 2.92 1ce4A15 SER 11 H -0.30 0.28 0.36 -0.55 8.46 8.25 1ce4A15 SER 11 HA -0.67 -0.04 0.29 -0.75 4.49 3.33 1ce4A15 SER 11 HB2 -0.33 -0.06 0.03 -0.04 3.95 3.54 1ce4A15 SER 11 HB3 -0.17 0.18 0.09 -0.04 3.93 3.99 1ce4A15 ILE 12 H -0.22 0.49 0.28 -0.55 8.25 8.25 1ce4A15 ILE 12 HA -0.06 0.06 0.42 -0.75 4.18 3.85 1ce4A15 ILE 12 HB -0.19 -0.04 0.23 -0.04 1.89 1.85 1ce4A15 ILE 12 HG12 -0.05 -0.01 0.11 -0.04 1.49 1.50 1ce4A15 ILE 12 HG13 -0.08 0.10 0.20 -0.04 1.21 1.38 1ce4A15 ILE 12 HG23 -0.05 -0.01 -0.11 -0.04 0.93 0.71 1ce4A15 ILE 12 HD13 -0.07 -0.01 0.05 -0.04 0.88 0.81 1ce4A15 HIS 13 H -0.18 0.01 -0.41 -0.55 8.41 7.28 1ce4A15 HIS 13 HA -0.02 0.09 0.35 -0.75 4.63 4.29 1ce4A15 HIS 13 HB2 -0.01 0.05 0.07 -0.04 3.26 3.32 1ce4A15 HIS 13 HB3 -0.05 0.02 0.05 -0.04 3.20 3.18 1ce4A15 HIS 13 HD2 -0.40 0.23 -0.24 -0.04 6.97 6.52 1ce4A15 HIS 13 HE1 -0.03 0.09 -0.02 -0.04 7.75 7.74 1ce4A15 ILE 14 H -0.20 0.12 -0.01 -0.55 8.25 7.60 1ce4A15 ILE 14 HA 0.08 0.10 0.29 -0.75 4.18 3.89 1ce4A15 ILE 14 HB -0.07 0.06 -0.03 -0.04 1.89 1.81 1ce4A15 ILE 14 HG12 0.02 0.01 -0.02 -0.04 1.49 1.46 1ce4A15 ILE 14 HG13 -0.08 -0.09 -0.04 -0.04 1.21 0.96 1ce4A15 ILE 14 HG23 0.24 -0.00 0.08 -0.04 0.93 1.20 1ce4A15 ILE 14 HD13 -0.13 0.02 0.01 -0.04 0.88 0.73 1ce4A15 GLY 15 H 0.12 0.67 -0.44 -0.55 8.43 8.22 1ce4A15 GLY 15 HA2 0.27 0.11 0.07 -0.51 4.01 3.95 1ce4A15 GLY 15 HA3 0.12 0.06 0.23 -0.51 4.01 3.91 1ce4A15 PRO 16 HA -0.00 0.08 0.49 -0.51 4.44 4.50 1ce4A15 PRO 16 HB2 0.01 0.01 0.00 -0.04 2.28 2.26 1ce4A15 PRO 16 HB3 0.02 0.02 0.10 -0.04 2.02 2.12 1ce4A15 PRO 16 HG2 0.06 0.01 0.01 -0.04 2.03 2.07 1ce4A15 PRO 16 HG3 0.04 0.04 0.03 -0.04 2.03 2.10 1ce4A15 PRO 16 HD2 0.09 0.09 -0.19 -0.04 3.68 3.63 1ce4A15 PRO 16 HD3 0.06 0.12 0.09 -0.04 3.65 3.88 1ce4A15 GLY 17 H 0.05 0.46 -0.25 -0.55 8.43 8.14 1ce4A15 GLY 17 HA2 -0.50 0.03 0.47 -0.51 4.01 3.50 1ce4A15 GLY 17 HA3 -0.11 -0.00 0.36 -0.51 4.01 3.74 1ce4A15 ARG 18 H -0.33 0.69 -0.26 -0.55 8.46 8.02 1ce4A15 ARG 18 HA -1.43 0.14 0.24 -0.75 4.34 2.53 1ce4A15 ARG 18 HB2 -0.52 -0.01 0.06 -0.04 1.90 1.40 1ce4A15 ARG 18 HB3 -0.36 0.15 0.13 -0.04 1.80 1.68 1ce4A15 ARG 18 HG2 -0.30 0.03 0.17 -0.04 1.67 1.53 1ce4A15 ARG 18 HG3 -0.30 -0.05 -0.01 -0.04 1.67 1.27 1ce4A15 ARG 18 HD2 -0.16 0.06 0.07 -0.04 3.22 3.14 1ce4A15 ARG 18 HD3 -0.15 -0.03 0.04 -0.04 3.22 3.04 1ce4A15 ALA 19 H -0.54 0.13 -0.24 -0.55 8.40 7.21 1ce4A15 ALA 19 HA -0.17 0.09 0.45 -0.75 4.34 3.96 1ce4A15 ALA 19 HB3 -0.22 0.01 0.07 -0.04 1.41 1.22 1ce4A15 PHE 20 H -0.29 0.63 -0.41 -0.55 8.34 7.72 1ce4A15 PHE 20 HA -0.00 0.07 0.70 -0.75 4.62 4.63 1ce4A15 PHE 20 HB2 0.00 0.18 0.11 -0.04 3.15 3.40 1ce4A15 PHE 20 HB3 -0.02 -0.05 0.16 -0.04 3.06 3.11 1ce4A15 PHE 20 HD2 -0.01 0.05 -0.15 -0.04 7.28 7.13 1ce4A15 PHE 20 HE2 -0.02 0.01 -0.04 -0.04 7.38 7.30 1ce4A15 PHE 20 HZ -0.02 0.01 -0.02 -0.04 7.32 7.26 1ce4A15 TYR 21 H 0.15 0.36 -0.23 -0.55 8.29 8.01 1ce4A15 TYR 21 HA -0.11 -0.01 0.36 -0.75 4.56 4.05 1ce4A15 TYR 21 HB2 0.03 0.10 0.08 -0.04 3.06 3.24 1ce4A15 TYR 21 HB3 0.12 -0.04 0.04 -0.04 2.98 3.06 1ce4A15 TYR 21 HD2 -0.00 -0.04 -0.10 -0.04 7.15 6.96 1ce4A15 TYR 21 HE2 0.02 0.04 -0.35 -0.04 6.85 6.52 1ce4A15 THR 22 H 0.16 0.07 -0.86 -0.55 8.28 7.10 1ce4A15 THR 22 HA 0.09 -0.02 0.33 -0.75 4.39 4.03 1ce4A15 THR 22 HB 0.08 -0.05 0.07 -0.04 4.32 4.38 1ce4A15 THR 22 HG23 0.10 0.06 -0.25 -0.04 1.22 1.09 1ce4A15 THR 23 H 0.07 0.20 0.09 -0.55 8.28 8.09 1ce4A15 THR 23 HA 0.06 0.09 0.19 -0.75 4.39 3.97 1ce4A15 THR 23 HB 0.03 0.08 0.02 -0.04 4.32 4.41 1ce4A15 THR 23 HG23 0.04 0.03 0.07 -0.04 1.22 1.32 1ce4A15 GLY 24 H 0.04 0.10 0.01 -0.55 8.43 8.04 1ce4A15 GLY 24 HA2 0.03 0.06 0.39 -0.51 4.01 3.98 1ce4A15 GLY 24 HA3 0.03 0.06 0.26 -0.51 4.01 3.85 1ce4A15 GLU 25 H 0.07 0.27 -0.46 -0.55 8.60 7.94 1ce4A15 GLU 25 HA 0.03 0.02 0.46 -0.75 4.29 4.05 1ce4A15 GLU 25 HB2 0.09 -0.08 0.16 -0.04 2.09 2.22 1ce4A15 GLU 25 HB3 0.15 0.12 0.10 -0.04 1.99 2.32 1ce4A15 GLU 25 HG2 0.01 0.12 -0.05 -0.04 2.34 2.39 1ce4A15 GLU 25 HG3 -0.02 -0.13 0.02 -0.04 2.34 2.17 1ce4A15 ILE 26 H 0.12 0.50 -0.01 -0.55 8.25 8.32 1ce4A15 ILE 26 HA 0.14 0.10 0.37 -0.75 4.18 4.03 1ce4A15 ILE 26 HB 0.04 -0.01 -0.03 -0.04 1.89 1.84 1ce4A15 ILE 26 HG12 0.19 0.04 -0.30 -0.04 1.49 1.38 1ce4A15 ILE 26 HG13 0.09 0.03 -0.18 -0.04 1.21 1.10 1ce4A15 ILE 26 HG23 0.07 0.01 0.02 -0.04 0.93 0.99 1ce4A15 ILE 26 HD13 0.04 -0.02 -0.16 -0.04 0.88 0.70 1ce4A15 ILE 27 H 0.04 0.65 -0.13 -0.55 8.25 8.27 1ce4A15 ILE 27 HA 0.01 0.01 0.44 -0.75 4.18 3.89 1ce4A15 ILE 27 HB 0.03 0.11 -0.03 -0.04 1.89 1.96 1ce4A15 ILE 27 HG12 0.03 -0.05 -0.07 -0.04 1.49 1.36 1ce4A15 ILE 27 HG13 0.03 0.01 -0.02 -0.04 1.21 1.18 1ce4A15 ILE 27 HG23 0.02 -0.00 -0.12 -0.04 0.93 0.79 1ce4A15 ILE 27 HD13 0.03 0.01 -0.06 -0.04 0.88 0.82 1ce4A15 GLY 28 H 0.02 0.38 -0.27 -0.55 8.43 8.02 1ce4A15 GLY 28 HA2 0.00 -0.06 0.46 -0.51 4.01 3.91 1ce4A15 GLY 28 HA3 0.01 0.11 0.41 -0.51 4.01 4.02 1ce4A15 ASP 29 H 0.01 0.68 -0.13 -0.55 8.40 8.41 1ce4A15 ASP 29 HA -0.02 0.02 0.57 -0.75 4.63 4.44 1ce4A15 ASP 29 HB2 0.04 0.13 0.16 -0.04 2.71 2.99 1ce4A15 ASP 29 HB3 0.02 0.01 0.09 -0.04 2.70 2.78 1ce4A15 ILE 30 H -0.03 0.66 0.07 -0.55 8.25 8.40 1ce4A15 ILE 30 HA -0.18 0.02 0.41 -0.75 4.18 3.67 1ce4A15 ILE 30 HB -0.03 0.03 0.23 -0.04 1.89 2.08 1ce4A15 ILE 30 HG12 -0.02 0.14 0.08 -0.04 1.49 1.65 1ce4A15 ILE 30 HG13 -0.00 -0.10 -0.06 -0.04 1.21 1.01 1ce4A15 ILE 30 HG23 0.01 -0.02 -0.11 -0.04 0.93 0.77 1ce4A15 ILE 30 HD13 -0.01 -0.02 -0.01 -0.04 0.88 0.80 1ce4A15 ARG 31 H -0.08 0.72 -0.13 -0.55 8.46 8.41 1ce4A15 ARG 31 HA -0.10 0.02 0.44 -0.75 4.34 3.95 1ce4A15 ARG 31 HB2 0.04 -0.06 0.04 -0.04 1.90 1.88 1ce4A15 ARG 31 HB3 0.02 -0.04 0.05 -0.04 1.80 1.79 1ce4A15 ARG 31 HG2 -0.02 0.22 0.17 -0.04 1.67 2.00 1ce4A15 ARG 31 HG3 0.00 -0.05 -0.07 -0.04 1.67 1.52 1ce4A15 ARG 31 HD2 0.01 0.02 -0.32 -0.04 3.22 2.89 1ce4A15 ARG 31 HD3 0.01 -0.06 -0.04 -0.04 3.22 3.09 1ce4A15 GLN 32 H -0.07 0.53 -0.11 -0.55 8.47 8.27 1ce4A15 GLN 32 HA -0.03 -0.07 0.50 -0.75 4.36 4.01 1ce4A15 GLN 32 HB2 -0.03 0.07 0.24 -0.04 2.15 2.39 1ce4A15 GLN 32 HB3 -0.05 0.16 0.24 -0.04 2.02 2.34 1ce4A15 GLN 32 HG2 -0.02 0.12 0.09 -0.04 2.40 2.55 1ce4A15 GLN 32 HG3 -0.02 -0.14 0.10 -0.04 2.39 2.29 1ce4A15 GLN 32 HE21 -0.02 0.60 0.07 -0.04 6.97 7.58 1ce4A15 GLN 32 HE22 -0.01 -0.27 0.06 -0.04 7.69 7.43 1ce4A15 ALA 33 H -0.15 0.62 -0.24 -0.55 8.40 8.08 1ce4A15 ALA 33 HA -0.04 0.06 -0.51 -0.75 4.34 3.10 1ce4A15 ALA 33 HB3 -0.11 -0.00 0.07 -0.04 1.41 1.33 1ce4A15 HIS 34 H -0.03 0.45 -0.81 -0.55 8.41 7.47 1ce4A15 HIS 34 HA 0.00 0.07 0.72 -0.75 4.63 4.67 1ce4A15 HIS 34 HB2 0.00 0.17 0.08 -0.04 3.26 3.48 1ce4A15 HIS 34 HB3 0.00 -0.10 0.13 -0.04 3.20 3.19 1ce4A15 HIS 34 HD2 0.00 0.05 -0.22 -0.04 6.97 6.76 1ce4A15 HIS 34 HE1 0.00 -0.11 -0.14 -0.04 7.75 7.46 1ce4A15 CYS 35 H 0.05 0.41 -0.04 -0.55 8.50 8.38 1ce4A15 CYS 35 HA 0.03 0.04 0.23 -0.75 4.58 4.13 1ce4A15 CYS 35 HB2 0.02 0.29 0.19 -0.04 2.97 3.42 1ce4A15 CYS 35 HB3 0.02 -0.15 0.04 -0.04 2.97 2.84