============================================================================= 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 16.157 14.247 3.171 -99.200 -91.000 PHE 20 1.000 26.066 6.713 3.807 -99.200 -91.000 TYR 21 0.840 19.263 7.094 -1.712 -99.200 -91.000 HIS 34 0.900 10.867 -7.710 -1.967 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ce4A13 CYS 1 HA 0.04 0.04 0.29 -0.75 4.58 4.19 1ce4A13 CYS 1 HB2 0.01 0.15 0.00 -0.04 2.97 3.09 1ce4A13 CYS 1 HB3 0.01 0.20 0.23 -0.04 2.97 3.37 1ce4A13 THR 2 H 0.02 0.09 -0.09 -0.55 8.28 7.75 1ce4A13 THR 2 HA 0.01 0.16 0.72 -0.75 4.39 4.52 1ce4A13 THR 2 HB 0.02 0.03 -0.00 -0.04 4.32 4.32 1ce4A13 THR 2 HG23 0.01 0.00 -0.26 -0.04 1.22 0.93 1ce4A13 ARG 3 H 0.00 0.13 0.09 -0.55 8.46 8.13 1ce4A13 ARG 3 HA -0.00 0.20 0.70 -0.75 4.34 4.48 1ce4A13 ARG 3 HB2 -0.00 0.02 0.02 -0.04 1.90 1.90 1ce4A13 ARG 3 HB3 -0.00 -0.05 0.13 -0.04 1.80 1.83 1ce4A13 ARG 3 HG2 -0.00 0.04 0.03 -0.04 1.67 1.70 1ce4A13 ARG 3 HG3 -0.00 -0.04 -0.01 -0.04 1.67 1.58 1ce4A13 ARG 3 HD2 -0.00 -0.09 -0.13 -0.04 3.22 2.96 1ce4A13 ARG 3 HD3 -0.01 0.18 -0.45 -0.04 3.22 2.90 1ce4A13 PRO 4 HA -0.01 0.04 0.21 -0.51 4.44 4.17 1ce4A13 PRO 4 HB2 -0.02 -0.02 -0.07 -0.04 2.28 2.12 1ce4A13 PRO 4 HB3 -0.02 0.07 0.01 -0.04 2.02 2.05 1ce4A13 PRO 4 HG2 -0.01 -0.00 0.10 -0.04 2.03 2.07 1ce4A13 PRO 4 HG3 -0.02 0.07 0.05 -0.04 2.03 2.09 1ce4A13 PRO 4 HD2 -0.01 0.07 0.21 -0.04 3.68 3.91 1ce4A13 PRO 4 HD3 -0.01 0.28 0.18 -0.04 3.65 4.07 1ce4A13 ASN 5 H -0.01 0.12 -0.03 -0.55 8.53 8.06 1ce4A13 ASN 5 HA -0.02 0.15 0.78 -0.75 4.76 4.92 1ce4A13 ASN 5 HB2 -0.01 -0.09 0.15 -0.04 2.88 2.90 1ce4A13 ASN 5 HB3 -0.01 0.02 0.07 -0.04 2.79 2.83 1ce4A13 ASN 5 HD21 -0.00 -0.13 0.06 -0.04 7.03 6.92 1ce4A13 ASN 5 HD22 -0.00 0.44 0.07 -0.04 7.74 8.20 1ce4A13 ASN 6 H -0.01 0.21 0.11 -0.55 8.53 8.29 1ce4A13 ASN 6 HA -0.01 0.14 0.36 -0.75 4.76 4.50 1ce4A13 ASN 6 HB2 0.01 0.05 0.18 -0.04 2.88 3.09 1ce4A13 ASN 6 HB3 0.00 0.01 0.15 -0.04 2.79 2.91 1ce4A13 ASN 6 HD21 -0.01 -0.07 -0.29 -0.04 7.03 6.63 1ce4A13 ASN 6 HD22 0.00 0.28 -0.02 -0.04 7.74 7.96 1ce4A13 ASN 7 H -0.03 0.45 0.50 -0.55 8.53 8.91 1ce4A13 ASN 7 HA -0.07 0.09 0.48 -0.75 4.76 4.50 1ce4A13 ASN 7 HB2 -0.09 0.02 -0.09 -0.04 2.88 2.68 1ce4A13 ASN 7 HB3 -0.05 0.22 -0.02 -0.04 2.79 2.90 1ce4A13 ASN 7 HD21 -0.05 0.13 -0.30 -0.04 7.03 6.77 1ce4A13 ASN 7 HD22 -0.03 -0.09 -0.26 -0.04 7.74 7.32 1ce4A13 THR 8 H -0.04 0.28 0.08 -0.55 8.28 8.06 1ce4A13 THR 8 HA -0.05 0.13 0.60 -0.75 4.39 4.32 1ce4A13 THR 8 HB -0.03 0.00 -0.14 -0.04 4.32 4.11 1ce4A13 THR 8 HG23 -0.03 0.01 -0.08 -0.04 1.22 1.07 1ce4A13 ARG 9 H -0.03 0.62 0.28 -0.55 8.46 8.77 1ce4A13 ARG 9 HA -0.04 0.13 0.78 -0.75 4.34 4.46 1ce4A13 ARG 9 HB2 -0.02 -0.01 -0.02 -0.04 1.90 1.81 1ce4A13 ARG 9 HB3 -0.02 0.07 -0.03 -0.04 1.80 1.78 1ce4A13 ARG 9 HG2 -0.02 -0.01 0.07 -0.04 1.67 1.66 1ce4A13 ARG 9 HG3 -0.02 -0.07 0.07 -0.04 1.67 1.61 1ce4A13 ARG 9 HD2 -0.01 0.10 0.12 -0.04 3.22 3.38 1ce4A13 ARG 9 HD3 -0.01 -0.03 -0.00 -0.04 3.22 3.13 1ce4A13 LYS 10 H -0.05 0.18 0.09 -0.55 8.42 8.09 1ce4A13 LYS 10 HA -0.10 0.01 0.27 -0.75 4.32 3.75 1ce4A13 LYS 10 HB2 -0.04 0.07 -0.10 -0.04 1.87 1.76 1ce4A13 LYS 10 HB3 -0.05 0.02 0.19 -0.04 1.79 1.91 1ce4A13 LYS 10 HG2 -0.04 0.01 0.07 -0.04 1.46 1.46 1ce4A13 LYS 10 HG3 -0.04 -0.03 0.06 -0.04 1.46 1.41 1ce4A13 LYS 10 HD2 -0.02 0.01 -0.04 -0.04 1.69 1.60 1ce4A13 LYS 10 HD3 -0.02 0.01 0.01 -0.04 1.68 1.64 1ce4A13 LYS 10 HE2 -0.01 0.01 -0.00 -0.04 2.99 2.95 1ce4A13 LYS 10 HE3 -0.02 -0.00 0.01 -0.04 2.99 2.94 1ce4A13 SER 11 H -0.10 0.08 -0.75 -0.55 8.46 7.15 1ce4A13 SER 11 HA -0.18 -0.00 0.37 -0.75 4.49 3.93 1ce4A13 SER 11 HB2 -0.02 -0.03 -0.14 -0.04 3.95 3.72 1ce4A13 SER 11 HB3 0.02 0.03 -0.00 -0.04 3.93 3.93 1ce4A13 ILE 12 H -0.21 0.03 -0.03 -0.55 8.25 7.50 1ce4A13 ILE 12 HA 0.04 0.33 0.69 -0.75 4.18 4.48 1ce4A13 ILE 12 HB -0.01 -0.01 -0.09 -0.04 1.89 1.74 1ce4A13 ILE 12 HG12 -0.05 0.12 -0.64 -0.04 1.49 0.88 1ce4A13 ILE 12 HG13 -0.09 -0.22 -0.15 -0.04 1.21 0.71 1ce4A13 ILE 12 HG23 0.00 0.05 0.05 -0.04 0.93 0.99 1ce4A13 ILE 12 HD13 -0.03 0.01 0.02 -0.04 0.88 0.83 1ce4A13 HIS 13 H 0.08 -0.09 0.01 -0.55 8.41 7.86 1ce4A13 HIS 13 HA 0.02 0.13 0.26 -0.75 4.63 4.29 1ce4A13 HIS 13 HB2 0.00 0.15 0.05 -0.04 3.26 3.43 1ce4A13 HIS 13 HB3 0.01 0.00 0.05 -0.04 3.20 3.22 1ce4A13 HIS 13 HD2 0.01 0.05 0.01 -0.04 6.97 6.99 1ce4A13 HIS 13 HE1 0.03 0.06 -0.02 -0.04 7.75 7.78 1ce4A13 ILE 14 H -0.33 0.03 0.03 -0.55 8.25 7.43 1ce4A13 ILE 14 HA -0.25 -0.00 0.23 -0.75 4.18 3.41 1ce4A13 ILE 14 HB -0.23 0.09 -0.07 -0.04 1.89 1.65 1ce4A13 ILE 14 HG12 0.15 -0.01 -0.65 -0.04 1.49 0.94 1ce4A13 ILE 14 HG13 -0.20 0.05 -0.25 -0.04 1.21 0.78 1ce4A13 ILE 14 HG23 -0.29 -0.03 -0.11 -0.04 0.93 0.46 1ce4A13 ILE 14 HD13 0.02 0.02 -0.21 -0.04 0.88 0.67 1ce4A13 GLY 15 H -0.22 0.02 -0.15 -0.55 8.43 7.53 1ce4A13 GLY 15 HA2 -0.09 0.13 0.22 -0.51 4.01 3.76 1ce4A13 GLY 15 HA3 -0.09 0.13 0.63 -0.51 4.01 4.18 1ce4A13 PRO 16 HA -0.12 0.18 0.61 -0.51 4.44 4.61 1ce4A13 PRO 16 HB2 -0.01 0.05 0.06 -0.04 2.28 2.34 1ce4A13 PRO 16 HB3 -0.04 0.09 0.12 -0.04 2.02 2.16 1ce4A13 PRO 16 HG2 -0.09 -0.08 0.10 -0.04 2.03 1.92 1ce4A13 PRO 16 HG3 -0.03 0.12 0.06 -0.04 2.03 2.13 1ce4A13 PRO 16 HD2 -0.12 0.11 -0.05 -0.04 3.68 3.58 1ce4A13 PRO 16 HD3 -0.07 0.20 0.10 -0.04 3.65 3.84 1ce4A13 GLY 17 H -0.40 0.18 -0.04 -0.55 8.43 7.62 1ce4A13 GLY 17 HA2 -2.77 0.14 0.33 -0.51 4.01 1.21 1ce4A13 GLY 17 HA3 -1.30 0.04 0.32 -0.51 4.01 2.55 1ce4A13 ARG 18 H -0.48 0.61 -0.71 -0.55 8.46 7.33 1ce4A13 ARG 18 HA -0.62 0.06 0.25 -0.75 4.34 3.28 1ce4A13 ARG 18 HB2 -0.21 0.23 0.09 -0.04 1.90 1.96 1ce4A13 ARG 18 HB3 -0.19 0.02 0.03 -0.04 1.80 1.62 1ce4A13 ARG 18 HG2 -0.05 0.01 0.05 -0.04 1.67 1.64 1ce4A13 ARG 18 HG3 -0.05 -0.00 0.12 -0.04 1.67 1.70 1ce4A13 ARG 18 HD2 -0.14 -0.13 0.02 -0.04 3.22 2.93 1ce4A13 ARG 18 HD3 -0.03 0.01 0.05 -0.04 3.22 3.21 1ce4A13 ALA 19 H -0.46 -0.00 -0.48 -0.55 8.40 6.90 1ce4A13 ALA 19 HA -0.11 0.22 0.62 -0.75 4.34 4.32 1ce4A13 ALA 19 HB3 0.02 0.02 0.05 -0.04 1.41 1.46 1ce4A13 PHE 20 H -0.46 0.36 0.03 -0.55 8.34 7.72 1ce4A13 PHE 20 HA -0.01 0.25 0.80 -0.75 4.62 4.91 1ce4A13 PHE 20 HB2 -0.03 -0.08 0.13 -0.04 3.15 3.14 1ce4A13 PHE 20 HB3 -0.03 0.08 0.10 -0.04 3.06 3.17 1ce4A13 PHE 20 HD2 -0.05 0.01 -0.08 -0.04 7.28 7.12 1ce4A13 PHE 20 HE2 -0.05 0.04 -0.04 -0.04 7.38 7.29 1ce4A13 PHE 20 HZ -0.04 0.03 -0.12 -0.04 7.32 7.15 1ce4A13 TYR 21 H -0.45 0.42 0.08 -0.55 8.29 7.79 1ce4A13 TYR 21 HA -0.02 0.04 0.21 -0.75 4.56 4.04 1ce4A13 TYR 21 HB2 0.04 -0.00 -0.46 -0.04 3.06 2.60 1ce4A13 TYR 21 HB3 0.03 -0.00 -0.04 -0.04 2.98 2.93 1ce4A13 TYR 21 HD2 0.02 -0.04 -0.13 -0.04 7.15 6.95 1ce4A13 TYR 21 HE2 -0.00 0.03 -0.03 -0.04 6.85 6.80 1ce4A13 THR 22 H 0.15 0.38 -0.20 -0.55 8.28 8.06 1ce4A13 THR 22 HA 0.11 -0.03 0.44 -0.75 4.39 4.15 1ce4A13 THR 22 HB 0.08 -0.04 0.12 -0.04 4.32 4.43 1ce4A13 THR 22 HG23 0.07 0.02 -0.18 -0.04 1.22 1.10 1ce4A13 THR 23 H 0.08 0.16 0.15 -0.55 8.28 8.12 1ce4A13 THR 23 HA 0.08 0.11 0.27 -0.75 4.39 4.10 1ce4A13 THR 23 HB 0.04 0.07 0.03 -0.04 4.32 4.43 1ce4A13 THR 23 HG23 0.04 0.03 0.09 -0.04 1.22 1.34 1ce4A13 GLY 24 H 0.05 0.08 -0.02 -0.55 8.43 8.00 1ce4A13 GLY 24 HA2 0.04 0.05 0.38 -0.51 4.01 3.97 1ce4A13 GLY 24 HA3 0.04 0.05 0.25 -0.51 4.01 3.84 1ce4A13 GLU 25 H 0.08 0.30 -0.48 -0.55 8.60 7.95 1ce4A13 GLU 25 HA 0.03 0.19 0.52 -0.75 4.29 4.27 1ce4A13 GLU 25 HB2 0.11 -0.09 0.12 -0.04 2.09 2.19 1ce4A13 GLU 25 HB3 0.13 0.08 0.09 -0.04 1.99 2.25 1ce4A13 GLU 25 HG2 -0.05 -0.05 -0.11 -0.04 2.34 2.09 1ce4A13 GLU 25 HG3 0.02 -0.07 -0.21 -0.04 2.34 2.04 1ce4A13 ILE 26 H 0.09 0.45 0.02 -0.55 8.25 8.25 1ce4A13 ILE 26 HA -0.02 0.05 0.39 -0.75 4.18 3.85 1ce4A13 ILE 26 HB 0.07 0.00 -0.05 -0.04 1.89 1.88 1ce4A13 ILE 26 HG12 0.21 0.03 -0.26 -0.04 1.49 1.43 1ce4A13 ILE 26 HG13 0.10 0.01 -0.03 -0.04 1.21 1.26 1ce4A13 ILE 26 HG23 0.13 0.01 -0.08 -0.04 0.93 0.96 1ce4A13 ILE 26 HD13 0.15 -0.03 -0.28 -0.04 0.88 0.68 1ce4A13 ILE 27 H 0.05 0.65 -0.12 -0.55 8.25 8.27 1ce4A13 ILE 27 HA 0.04 0.01 0.44 -0.75 4.18 3.92 1ce4A13 ILE 27 HB 0.04 0.08 -0.06 -0.04 1.89 1.91 1ce4A13 ILE 27 HG12 0.04 -0.06 -0.07 -0.04 1.49 1.36 1ce4A13 ILE 27 HG13 0.05 0.01 -0.03 -0.04 1.21 1.20 1ce4A13 ILE 27 HG23 0.04 -0.00 -0.14 -0.04 0.93 0.79 1ce4A13 ILE 27 HD13 0.05 0.00 -0.05 -0.04 0.88 0.84 1ce4A13 GLY 28 H 0.03 0.31 -0.32 -0.55 8.43 7.90 1ce4A13 GLY 28 HA2 0.02 -0.11 0.44 -0.51 4.01 3.84 1ce4A13 GLY 28 HA3 0.01 0.30 0.53 -0.51 4.01 4.33 1ce4A13 ASP 29 H -0.02 0.79 -0.06 -0.55 8.40 8.56 1ce4A13 ASP 29 HA -0.03 -0.08 0.38 -0.75 4.63 4.15 1ce4A13 ASP 29 HB2 -0.07 0.08 0.12 -0.04 2.71 2.79 1ce4A13 ASP 29 HB3 -0.05 0.14 0.14 -0.04 2.70 2.88 1ce4A13 ILE 30 H -0.00 0.62 -0.03 -0.55 8.25 8.28 1ce4A13 ILE 30 HA -0.07 -0.04 0.26 -0.75 4.18 3.58 1ce4A13 ILE 30 HB 0.03 0.09 0.26 -0.04 1.89 2.22 1ce4A13 ILE 30 HG12 -0.07 -0.04 0.03 -0.04 1.49 1.38 1ce4A13 ILE 30 HG13 -0.02 0.09 0.07 -0.04 1.21 1.30 1ce4A13 ILE 30 HG23 0.05 -0.02 -0.09 -0.04 0.93 0.83 1ce4A13 ILE 30 HD13 0.01 -0.04 -0.13 -0.04 0.88 0.69 1ce4A13 ARG 31 H 0.05 0.48 -0.43 -0.55 8.46 8.01 1ce4A13 ARG 31 HA 0.21 0.01 0.41 -0.75 4.34 4.20 1ce4A13 ARG 31 HB2 0.04 0.17 0.07 -0.04 1.90 2.14 1ce4A13 ARG 31 HB3 0.05 -0.07 0.02 -0.04 1.80 1.75 1ce4A13 ARG 31 HG2 0.03 -0.05 0.01 -0.04 1.67 1.62 1ce4A13 ARG 31 HG3 0.05 -0.04 0.02 -0.04 1.67 1.65 1ce4A13 ARG 31 HD2 0.03 -0.11 -0.07 -0.04 3.22 3.03 1ce4A13 ARG 31 HD3 0.06 0.13 -0.04 -0.04 3.22 3.32 1ce4A13 GLN 32 H 0.02 0.77 -0.09 -0.55 8.47 8.62 1ce4A13 GLN 32 HA 0.02 -0.12 0.68 -0.75 4.36 4.19 1ce4A13 GLN 32 HB2 -0.00 0.04 0.11 -0.04 2.15 2.26 1ce4A13 GLN 32 HB3 -0.00 -0.04 0.04 -0.04 2.02 1.98 1ce4A13 GLN 32 HG2 -0.03 0.14 -0.09 -0.04 2.40 2.37 1ce4A13 GLN 32 HG3 -0.02 -0.04 -0.25 -0.04 2.39 2.03 1ce4A13 GLN 32 HE21 -0.01 0.07 -0.00 -0.04 6.97 6.98 1ce4A13 GLN 32 HE22 -0.02 -0.07 -0.02 -0.04 7.69 7.54 1ce4A13 ALA 33 H -0.06 0.46 -0.31 -0.55 8.40 7.95 1ce4A13 ALA 33 HA -0.08 0.09 0.42 -0.75 4.34 4.02 1ce4A13 ALA 33 HB3 -0.15 -0.00 0.08 -0.04 1.41 1.30 1ce4A13 HIS 34 H 0.03 0.25 -0.42 -0.55 8.41 7.73 1ce4A13 HIS 34 HA 0.00 0.13 0.78 -0.75 4.63 4.79 1ce4A13 HIS 34 HB2 -0.00 0.09 0.03 -0.04 3.26 3.34 1ce4A13 HIS 34 HB3 0.00 -0.05 0.15 -0.04 3.20 3.25 1ce4A13 HIS 34 HD2 0.00 0.11 0.01 -0.04 6.97 7.04 1ce4A13 HIS 34 HE1 0.00 -0.06 -0.06 -0.04 7.75 7.59 1ce4A13 CYS 35 H 0.01 0.19 -0.32 -0.55 8.50 7.84 1ce4A13 CYS 35 HA 0.04 0.16 0.19 -0.75 4.58 4.21 1ce4A13 CYS 35 HB2 0.02 0.11 0.09 -0.04 2.97 3.15 1ce4A13 CYS 35 HB3 0.00 -0.02 0.12 -0.04 2.97 3.03