============================================================================= 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 18.267 14.217 6.996 -99.200 -91.000 PHE 20 1.000 24.193 10.058 2.371 -99.200 -91.000 TYR 21 0.840 16.644 7.708 -0.848 -99.200 -91.000 HIS 34 0.900 9.204 -8.143 -1.096 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ce4A14 CYS 1 HA -0.01 -0.03 0.16 -0.75 4.58 3.95 1ce4A14 CYS 1 HB2 -0.01 -0.03 0.01 -0.04 2.97 2.90 1ce4A14 CYS 1 HB3 -0.01 -0.09 0.12 -0.04 2.97 2.95 1ce4A14 THR 2 H -0.02 0.04 0.01 -0.55 8.28 7.77 1ce4A14 THR 2 HA -0.04 0.10 0.20 -0.75 4.39 3.89 1ce4A14 THR 2 HB -0.02 0.07 0.11 -0.04 4.32 4.44 1ce4A14 THR 2 HG23 -0.01 -0.00 -0.02 -0.04 1.22 1.15 1ce4A14 ARG 3 H -0.01 0.09 0.02 -0.55 8.46 8.00 1ce4A14 ARG 3 HA -0.00 0.18 0.56 -0.75 4.34 4.32 1ce4A14 ARG 3 HB2 -0.01 0.01 -0.04 -0.04 1.90 1.81 1ce4A14 ARG 3 HB3 -0.01 -0.01 0.09 -0.04 1.80 1.83 1ce4A14 ARG 3 HG2 0.00 0.04 -0.10 -0.04 1.67 1.58 1ce4A14 ARG 3 HG3 -0.01 -0.00 -0.04 -0.04 1.67 1.59 1ce4A14 ARG 3 HD2 -0.00 -0.05 0.06 -0.04 3.22 3.19 1ce4A14 ARG 3 HD3 0.00 -0.10 -0.21 -0.04 3.22 2.87 1ce4A14 PRO 4 HA -0.00 0.11 0.49 -0.51 4.44 4.53 1ce4A14 PRO 4 HB2 -0.00 0.02 -0.03 -0.04 2.28 2.23 1ce4A14 PRO 4 HB3 -0.00 0.02 0.00 -0.04 2.02 1.99 1ce4A14 PRO 4 HG2 -0.00 -0.01 -0.05 -0.04 2.03 1.92 1ce4A14 PRO 4 HG3 -0.00 0.10 -0.13 -0.04 2.03 1.96 1ce4A14 PRO 4 HD2 -0.01 0.41 -0.40 -0.04 3.68 3.64 1ce4A14 PRO 4 HD3 -0.01 -0.04 -0.51 -0.04 3.65 3.05 1ce4A14 ASN 5 H -0.00 0.28 -0.16 -0.55 8.53 8.09 1ce4A14 ASN 5 HA -0.00 0.08 0.46 -0.75 4.76 4.55 1ce4A14 ASN 5 HB2 -0.01 -0.12 0.20 -0.04 2.88 2.91 1ce4A14 ASN 5 HB3 -0.00 0.08 0.10 -0.04 2.79 2.92 1ce4A14 ASN 5 HD21 0.00 -0.06 -0.75 -0.04 7.03 6.18 1ce4A14 ASN 5 HD22 0.00 0.17 -0.07 -0.04 7.74 7.81 1ce4A14 ASN 6 H 0.00 0.71 -0.43 -0.55 8.53 8.27 1ce4A14 ASN 6 HA 0.00 0.19 -0.06 -0.75 4.76 4.14 1ce4A14 ASN 6 HB2 0.00 -0.06 0.07 -0.04 2.88 2.85 1ce4A14 ASN 6 HB3 0.00 0.00 0.14 -0.04 2.79 2.89 1ce4A14 ASN 6 HD21 -0.00 0.44 0.18 -0.04 7.03 7.61 1ce4A14 ASN 6 HD22 -0.00 -0.10 0.16 -0.04 7.74 7.76 1ce4A14 ASN 7 H 0.02 0.17 0.14 -0.55 8.53 8.32 1ce4A14 ASN 7 HA 0.04 0.19 0.76 -0.75 4.76 5.00 1ce4A14 ASN 7 HB2 0.05 0.04 0.06 -0.04 2.88 2.99 1ce4A14 ASN 7 HB3 0.02 -0.01 -0.16 -0.04 2.79 2.59 1ce4A14 ASN 7 HD21 0.09 0.16 -0.50 -0.04 7.03 6.74 1ce4A14 ASN 7 HD22 0.00 -0.20 -0.27 -0.04 7.74 7.23 1ce4A14 THR 8 H 0.02 0.59 0.27 -0.55 8.28 8.62 1ce4A14 THR 8 HA -0.02 -0.09 0.38 -0.75 4.39 3.90 1ce4A14 THR 8 HB 0.02 0.01 0.07 -0.04 4.32 4.38 1ce4A14 THR 8 HG23 0.12 0.05 -0.25 -0.04 1.22 1.10 1ce4A14 ARG 9 H -0.05 0.01 -0.02 -0.55 8.46 7.84 1ce4A14 ARG 9 HA -0.15 0.21 0.33 -0.75 4.34 3.97 1ce4A14 ARG 9 HB2 -0.06 -0.09 0.06 -0.04 1.90 1.77 1ce4A14 ARG 9 HB3 -0.03 0.09 -0.01 -0.04 1.80 1.82 1ce4A14 ARG 9 HG2 -0.02 -0.00 0.03 -0.04 1.67 1.64 1ce4A14 ARG 9 HG3 -0.04 -0.06 0.11 -0.04 1.67 1.65 1ce4A14 ARG 9 HD2 -0.01 0.03 0.01 -0.04 3.22 3.20 1ce4A14 ARG 9 HD3 -0.02 -0.02 0.01 -0.04 3.22 3.15 1ce4A14 LYS 10 H -0.08 0.09 0.07 -0.55 8.42 7.95 1ce4A14 LYS 10 HA -0.06 -0.02 0.27 -0.75 4.32 3.76 1ce4A14 LYS 10 HB2 -0.09 -0.02 -0.17 -0.04 1.87 1.55 1ce4A14 LYS 10 HB3 -0.09 0.08 0.10 -0.04 1.79 1.84 1ce4A14 LYS 10 HG2 -0.04 -0.03 0.06 -0.04 1.46 1.40 1ce4A14 LYS 10 HG3 -0.04 0.05 0.02 -0.04 1.46 1.45 1ce4A14 LYS 10 HD2 -0.03 0.02 0.11 -0.04 1.69 1.75 1ce4A14 LYS 10 HD3 -0.02 -0.05 0.03 -0.04 1.68 1.59 1ce4A14 LYS 10 HE2 -0.02 0.03 0.02 -0.04 2.99 2.98 1ce4A14 LYS 10 HE3 -0.01 -0.01 0.02 -0.04 2.99 2.94 1ce4A14 SER 11 H -0.11 0.04 -0.62 -0.55 8.46 7.23 1ce4A14 SER 11 HA 0.07 0.00 0.51 -0.75 4.49 4.32 1ce4A14 SER 11 HB2 -0.34 0.24 0.02 -0.04 3.95 3.82 1ce4A14 SER 11 HB3 -0.25 -0.17 0.12 -0.04 3.93 3.59 1ce4A14 ILE 12 H 0.07 0.17 0.05 -0.55 8.25 7.99 1ce4A14 ILE 12 HA 0.01 0.09 0.27 -0.75 4.18 3.80 1ce4A14 ILE 12 HB 0.07 -0.06 0.14 -0.04 1.89 2.00 1ce4A14 ILE 12 HG12 0.01 0.05 0.03 -0.04 1.49 1.53 1ce4A14 ILE 12 HG13 0.01 -0.10 0.06 -0.04 1.21 1.14 1ce4A14 ILE 12 HG23 0.03 0.04 -0.11 -0.04 0.93 0.85 1ce4A14 ILE 12 HD13 0.00 0.02 0.01 -0.04 0.88 0.87 1ce4A14 HIS 13 H 0.33 0.05 -0.08 -0.55 8.41 8.17 1ce4A14 HIS 13 HA 0.02 0.08 0.36 -0.75 4.63 4.34 1ce4A14 HIS 13 HB2 0.04 0.07 0.01 -0.04 3.26 3.35 1ce4A14 HIS 13 HB3 0.02 -0.00 0.10 -0.04 3.20 3.27 1ce4A14 HIS 13 HD2 -0.01 -0.16 -0.15 -0.04 6.97 6.60 1ce4A14 HIS 13 HE1 0.04 0.03 -0.00 -0.04 7.75 7.77 1ce4A14 ILE 14 H -0.42 0.02 -0.19 -0.55 8.25 7.11 1ce4A14 ILE 14 HA -0.12 0.03 0.43 -0.75 4.18 3.77 1ce4A14 ILE 14 HB -0.36 0.12 0.06 -0.04 1.89 1.67 1ce4A14 ILE 14 HG12 0.12 0.04 -0.03 -0.04 1.49 1.58 1ce4A14 ILE 14 HG13 -0.37 -0.08 -0.04 -0.04 1.21 0.68 1ce4A14 ILE 14 HG23 -0.40 0.02 -0.39 -0.04 0.93 0.12 1ce4A14 ILE 14 HD13 -0.54 -0.01 -0.02 -0.04 0.88 0.27 1ce4A14 GLY 15 H -0.11 0.55 -0.11 -0.55 8.43 8.22 1ce4A14 GLY 15 HA2 0.11 0.01 0.33 -0.51 4.01 3.94 1ce4A14 GLY 15 HA3 -0.00 0.11 0.25 -0.51 4.01 3.86 1ce4A14 PRO 16 HA -0.02 0.02 0.40 -0.51 4.44 4.33 1ce4A14 PRO 16 HB2 0.02 0.01 0.01 -0.04 2.28 2.28 1ce4A14 PRO 16 HB3 0.01 -0.03 0.10 -0.04 2.02 2.06 1ce4A14 PRO 16 HG2 0.01 0.09 0.05 -0.04 2.03 2.14 1ce4A14 PRO 16 HG3 0.03 -0.02 0.06 -0.04 2.03 2.06 1ce4A14 PRO 16 HD2 -0.01 0.22 -0.41 -0.04 3.68 3.44 1ce4A14 PRO 16 HD3 0.01 0.03 0.06 -0.04 3.65 3.70 1ce4A14 GLY 17 H -0.21 0.54 -0.07 -0.55 8.43 8.14 1ce4A14 GLY 17 HA2 -0.00 0.04 0.40 -0.51 4.01 3.94 1ce4A14 GLY 17 HA3 -0.31 -0.02 0.23 -0.51 4.01 3.40 1ce4A14 ARG 18 H -0.34 0.36 -0.29 -0.55 8.46 7.64 1ce4A14 ARG 18 HA -0.51 0.11 0.34 -0.75 4.34 3.54 1ce4A14 ARG 18 HB2 -0.20 0.12 -0.33 -0.04 1.90 1.45 1ce4A14 ARG 18 HB3 -0.26 -0.02 0.22 -0.04 1.80 1.69 1ce4A14 ARG 18 HG2 -0.30 -0.03 0.01 -0.04 1.67 1.31 1ce4A14 ARG 18 HG3 -0.90 -0.06 0.05 -0.04 1.67 0.71 1ce4A14 ARG 18 HD2 -0.14 0.03 0.04 -0.04 3.22 3.11 1ce4A14 ARG 18 HD3 -0.11 0.14 0.06 -0.04 3.22 3.27 1ce4A14 ALA 19 H -0.17 0.76 -0.11 -0.55 8.40 8.33 1ce4A14 ALA 19 HA -0.11 0.06 0.20 -0.75 4.34 3.74 1ce4A14 ALA 19 HB3 0.01 0.02 0.15 -0.04 1.41 1.55 1ce4A14 PHE 20 H -0.15 0.29 -0.72 -0.55 8.34 7.21 1ce4A14 PHE 20 HA 0.02 0.06 0.30 -0.75 4.62 4.25 1ce4A14 PHE 20 HB2 0.00 -0.05 0.18 -0.04 3.15 3.24 1ce4A14 PHE 20 HB3 -0.00 0.16 0.05 -0.04 3.06 3.23 1ce4A14 PHE 20 HD2 -0.02 -0.01 -0.20 -0.04 7.28 7.01 1ce4A14 PHE 20 HE2 -0.01 0.01 -0.04 -0.04 7.38 7.30 1ce4A14 PHE 20 HZ 0.00 0.03 0.01 -0.04 7.32 7.32 1ce4A14 TYR 21 H 0.08 0.48 0.17 -0.55 8.29 8.47 1ce4A14 TYR 21 HA -0.15 0.04 0.35 -0.75 4.56 4.05 1ce4A14 TYR 21 HB2 -0.05 -0.02 0.12 -0.04 3.06 3.07 1ce4A14 TYR 21 HB3 -0.04 -0.05 0.03 -0.04 2.98 2.87 1ce4A14 TYR 21 HD2 -0.13 -0.15 0.04 -0.04 7.15 6.86 1ce4A14 TYR 21 HE2 -0.09 -0.01 0.11 -0.04 6.85 6.82 1ce4A14 THR 22 H 0.13 0.33 -0.80 -0.55 8.28 7.38 1ce4A14 THR 22 HA 0.07 -0.02 0.38 -0.75 4.39 4.07 1ce4A14 THR 22 HB 0.03 -0.06 0.11 -0.04 4.32 4.36 1ce4A14 THR 22 HG23 -0.00 0.05 -0.13 -0.04 1.22 1.09 1ce4A14 THR 23 H 0.05 0.19 0.09 -0.55 8.28 8.06 1ce4A14 THR 23 HA 0.05 0.08 0.23 -0.75 4.39 4.00 1ce4A14 THR 23 HB 0.03 0.08 0.01 -0.04 4.32 4.40 1ce4A14 THR 23 HG23 0.04 0.03 0.05 -0.04 1.22 1.30 1ce4A14 GLY 24 H 0.03 0.10 -0.03 -0.55 8.43 7.98 1ce4A14 GLY 24 HA2 0.02 0.06 0.37 -0.51 4.01 3.95 1ce4A14 GLY 24 HA3 0.02 0.07 0.24 -0.51 4.01 3.82 1ce4A14 GLU 25 H 0.02 0.31 -0.48 -0.55 8.60 7.90 1ce4A14 GLU 25 HA -0.01 0.03 0.48 -0.75 4.29 4.04 1ce4A14 GLU 25 HB2 -0.05 -0.04 0.16 -0.04 2.09 2.12 1ce4A14 GLU 25 HB3 -0.02 0.09 0.12 -0.04 1.99 2.13 1ce4A14 GLU 25 HG2 -0.11 -0.04 -0.16 -0.04 2.34 1.99 1ce4A14 GLU 25 HG3 -0.10 -0.11 -0.03 -0.04 2.34 2.06 1ce4A14 ILE 26 H 0.07 0.46 0.02 -0.55 8.25 8.24 1ce4A14 ILE 26 HA 0.11 0.09 0.34 -0.75 4.18 3.96 1ce4A14 ILE 26 HB 0.06 0.00 -0.05 -0.04 1.89 1.86 1ce4A14 ILE 26 HG12 0.15 0.07 -0.25 -0.04 1.49 1.42 1ce4A14 ILE 26 HG13 0.07 0.04 -0.07 -0.04 1.21 1.21 1ce4A14 ILE 26 HG23 0.11 0.01 -0.01 -0.04 0.93 1.00 1ce4A14 ILE 26 HD13 0.07 -0.05 -0.25 -0.04 0.88 0.62 1ce4A14 ILE 27 H 0.04 0.65 -0.12 -0.55 8.25 8.28 1ce4A14 ILE 27 HA 0.04 0.04 0.46 -0.75 4.18 3.96 1ce4A14 ILE 27 HB 0.03 0.09 -0.09 -0.04 1.89 1.88 1ce4A14 ILE 27 HG12 0.03 -0.04 -0.06 -0.04 1.49 1.38 1ce4A14 ILE 27 HG13 0.04 0.02 -0.03 -0.04 1.21 1.20 1ce4A14 ILE 27 HG23 0.04 -0.00 -0.13 -0.04 0.93 0.79 1ce4A14 ILE 27 HD13 0.04 0.00 -0.06 -0.04 0.88 0.81 1ce4A14 GLY 28 H 0.03 0.31 -0.35 -0.55 8.43 7.87 1ce4A14 GLY 28 HA2 0.02 -0.06 0.47 -0.51 4.01 3.93 1ce4A14 GLY 28 HA3 0.01 0.15 0.42 -0.51 4.01 4.08 1ce4A14 ASP 29 H 0.02 0.73 -0.13 -0.55 8.40 8.47 1ce4A14 ASP 29 HA 0.00 0.02 0.51 -0.75 4.63 4.41 1ce4A14 ASP 29 HB2 0.03 0.10 0.14 -0.04 2.71 2.95 1ce4A14 ASP 29 HB3 0.02 0.03 0.03 -0.04 2.70 2.74 1ce4A14 ILE 30 H 0.01 0.45 -0.07 -0.55 8.25 8.10 1ce4A14 ILE 30 HA -0.09 0.02 0.49 -0.75 4.18 3.84 1ce4A14 ILE 30 HB 0.04 0.07 0.23 -0.04 1.89 2.19 1ce4A14 ILE 30 HG12 -0.02 -0.02 0.02 -0.04 1.49 1.43 1ce4A14 ILE 30 HG13 0.01 0.15 0.07 -0.04 1.21 1.39 1ce4A14 ILE 30 HG23 0.12 -0.02 -0.12 -0.04 0.93 0.86 1ce4A14 ILE 30 HD13 0.03 -0.04 -0.05 -0.04 0.88 0.78 1ce4A14 ARG 31 H 0.05 0.65 -0.14 -0.55 8.46 8.48 1ce4A14 ARG 31 HA 0.26 -0.04 0.37 -0.75 4.34 4.18 1ce4A14 ARG 31 HB2 0.05 0.13 0.16 -0.04 1.90 2.19 1ce4A14 ARG 31 HB3 0.07 -0.08 0.04 -0.04 1.80 1.79 1ce4A14 ARG 31 HG2 0.05 0.08 -0.10 -0.04 1.67 1.66 1ce4A14 ARG 31 HG3 0.04 -0.09 -0.02 -0.04 1.67 1.56 1ce4A14 ARG 31 HD2 0.10 0.03 -0.06 -0.04 3.22 3.25 1ce4A14 ARG 31 HD3 0.05 -0.09 -0.07 -0.04 3.22 3.06 1ce4A14 GLN 32 H 0.02 0.60 -0.03 -0.55 8.47 8.51 1ce4A14 GLN 32 HA 0.02 -0.10 0.49 -0.75 4.36 4.01 1ce4A14 GLN 32 HB2 0.00 -0.05 0.23 -0.04 2.15 2.29 1ce4A14 GLN 32 HB3 -0.02 0.24 0.28 -0.04 2.02 2.49 1ce4A14 GLN 32 HG2 -0.00 0.24 0.14 -0.04 2.40 2.74 1ce4A14 GLN 32 HG3 0.00 -0.17 0.10 -0.04 2.39 2.28 1ce4A14 GLN 32 HE21 -0.01 0.77 0.18 -0.04 6.97 7.87 1ce4A14 GLN 32 HE22 -0.01 -0.29 0.06 -0.04 7.69 7.42 1ce4A14 ALA 33 H -0.09 0.57 -0.23 -0.55 8.40 8.11 1ce4A14 ALA 33 HA -0.08 -0.13 -0.14 -0.75 4.34 3.24 1ce4A14 ALA 33 HB3 -0.13 -0.01 0.07 -0.04 1.41 1.30 1ce4A14 HIS 34 H -0.01 0.50 -0.42 -0.55 8.41 7.94 1ce4A14 HIS 34 HA 0.00 0.13 0.79 -0.75 4.63 4.79 1ce4A14 HIS 34 HB2 0.00 0.08 0.08 -0.04 3.26 3.39 1ce4A14 HIS 34 HB3 0.00 -0.10 0.18 -0.04 3.20 3.23 1ce4A14 HIS 34 HD2 0.01 0.13 -0.00 -0.04 6.97 7.06 1ce4A14 HIS 34 HE1 0.00 -0.09 -0.07 -0.04 7.75 7.56 1ce4A14 CYS 35 H 0.01 0.25 -0.06 -0.55 8.50 8.16 1ce4A14 CYS 35 HA 0.03 0.08 0.26 -0.75 4.58 4.19 1ce4A14 CYS 35 HB2 0.01 0.28 0.16 -0.04 2.97 3.38 1ce4A14 CYS 35 HB3 0.00 -0.11 0.08 -0.04 2.97 2.90