============================================================================= 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 16.862 15.684 4.756 -99.200 -91.000 PHE 20 1.000 25.020 7.120 2.739 -99.200 -91.000 TYR 21 0.840 18.116 7.877 -1.821 -99.200 -91.000 HIS 34 0.900 10.773 -8.052 -1.105 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ce4A16 CYS 1 HA -0.03 0.00 -0.08 -0.75 4.58 3.72 1ce4A16 CYS 1 HB2 -0.02 -0.00 0.00 -0.04 2.97 2.91 1ce4A16 CYS 1 HB3 -0.01 -0.09 0.07 -0.04 2.97 2.90 1ce4A16 THR 2 H -0.02 0.03 -0.01 -0.55 8.28 7.73 1ce4A16 THR 2 HA -0.03 0.08 0.17 -0.75 4.39 3.85 1ce4A16 THR 2 HB -0.01 0.04 0.10 -0.04 4.32 4.41 1ce4A16 THR 2 HG23 -0.02 0.01 -0.11 -0.04 1.22 1.06 1ce4A16 ARG 3 H -0.02 0.10 0.00 -0.55 8.46 7.98 1ce4A16 ARG 3 HA -0.05 0.18 0.72 -0.75 4.34 4.44 1ce4A16 ARG 3 HB2 -0.03 0.04 0.04 -0.04 1.90 1.90 1ce4A16 ARG 3 HB3 -0.03 -0.01 0.16 -0.04 1.80 1.88 1ce4A16 ARG 3 HG2 -0.05 -0.05 0.01 -0.04 1.67 1.53 1ce4A16 ARG 3 HG3 -0.05 0.02 0.04 -0.04 1.67 1.64 1ce4A16 ARG 3 HD2 -0.03 0.01 0.04 -0.04 3.22 3.20 1ce4A16 ARG 3 HD3 -0.03 -0.00 0.06 -0.04 3.22 3.21 1ce4A16 PRO 4 HA -0.02 0.05 0.25 -0.51 4.44 4.20 1ce4A16 PRO 4 HB2 -0.02 0.07 -0.12 -0.04 2.28 2.16 1ce4A16 PRO 4 HB3 -0.02 0.03 -0.03 -0.04 2.02 1.96 1ce4A16 PRO 4 HG2 -0.03 -0.04 -0.06 -0.04 2.03 1.85 1ce4A16 PRO 4 HG3 -0.03 0.15 -0.11 -0.04 2.03 2.00 1ce4A16 PRO 4 HD2 -0.04 0.26 -0.08 -0.04 3.68 3.78 1ce4A16 PRO 4 HD3 -0.03 0.08 -0.63 -0.04 3.65 3.03 1ce4A16 ASN 5 H -0.04 0.13 -0.44 -0.55 8.53 7.63 1ce4A16 ASN 5 HA -0.05 -0.03 0.26 -0.75 4.76 4.19 1ce4A16 ASN 5 HB2 -0.04 -0.04 0.02 -0.04 2.88 2.78 1ce4A16 ASN 5 HB3 -0.05 0.04 -0.05 -0.04 2.79 2.69 1ce4A16 ASN 5 HD21 -0.02 0.01 0.04 -0.04 7.03 7.02 1ce4A16 ASN 5 HD22 -0.02 -0.07 -0.01 -0.04 7.74 7.59 1ce4A16 ASN 6 H -0.02 0.76 0.28 -0.55 8.53 8.99 1ce4A16 ASN 6 HA -0.02 -0.04 0.44 -0.75 4.76 4.38 1ce4A16 ASN 6 HB2 -0.01 0.00 0.04 -0.04 2.88 2.86 1ce4A16 ASN 6 HB3 -0.01 -0.00 0.15 -0.04 2.79 2.88 1ce4A16 ASN 6 HD21 -0.02 -0.05 -0.08 -0.04 7.03 6.84 1ce4A16 ASN 6 HD22 -0.02 -0.02 -0.04 -0.04 7.74 7.62 1ce4A16 ASN 7 H -0.01 0.11 0.28 -0.55 8.53 8.36 1ce4A16 ASN 7 HA -0.01 -0.00 0.27 -0.75 4.76 4.26 1ce4A16 ASN 7 HB2 -0.01 0.05 -0.10 -0.04 2.88 2.78 1ce4A16 ASN 7 HB3 -0.01 0.02 0.13 -0.04 2.79 2.89 1ce4A16 ASN 7 HD21 -0.00 0.07 0.03 -0.04 7.03 7.08 1ce4A16 ASN 7 HD22 -0.00 -0.03 0.04 -0.04 7.74 7.71 1ce4A16 THR 8 H -0.03 0.51 -0.59 -0.55 8.28 7.63 1ce4A16 THR 8 HA -0.02 0.15 0.43 -0.75 4.39 4.19 1ce4A16 THR 8 HB -0.05 -0.04 -0.02 -0.04 4.32 4.16 1ce4A16 THR 8 HG23 -0.04 0.01 -0.05 -0.04 1.22 1.10 1ce4A16 ARG 9 H -0.03 0.10 -0.14 -0.55 8.46 7.85 1ce4A16 ARG 9 HA -0.02 0.09 0.34 -0.75 4.34 3.99 1ce4A16 ARG 9 HB2 -0.02 -0.00 0.12 -0.04 1.90 1.96 1ce4A16 ARG 9 HB3 -0.00 -0.05 -0.12 -0.04 1.80 1.58 1ce4A16 ARG 9 HG2 -0.12 0.05 -0.12 -0.04 1.67 1.45 1ce4A16 ARG 9 HG3 -0.08 -0.02 -0.00 -0.04 1.67 1.53 1ce4A16 ARG 9 HD2 -0.18 0.01 -0.02 -0.04 3.22 2.99 1ce4A16 ARG 9 HD3 -0.06 -0.02 0.00 -0.04 3.22 3.10 1ce4A16 LYS 10 H 0.02 0.29 0.06 -0.55 8.42 8.23 1ce4A16 LYS 10 HA 0.02 0.13 0.70 -0.75 4.32 4.42 1ce4A16 LYS 10 HB2 0.02 0.04 0.12 -0.04 1.87 2.01 1ce4A16 LYS 10 HB3 0.02 -0.03 0.18 -0.04 1.79 1.93 1ce4A16 LYS 10 HG2 0.01 -0.03 0.00 -0.04 1.46 1.40 1ce4A16 LYS 10 HG3 0.01 0.04 -0.12 -0.04 1.46 1.35 1ce4A16 LYS 10 HD2 0.01 -0.03 -0.03 -0.04 1.69 1.59 1ce4A16 LYS 10 HD3 0.00 0.03 -0.07 -0.04 1.68 1.59 1ce4A16 LYS 10 HE2 -0.00 -0.16 -0.83 -0.04 2.99 1.96 1ce4A16 LYS 10 HE3 0.00 -0.05 -0.09 -0.04 2.99 2.82 1ce4A16 SER 11 H 0.06 0.17 -0.56 -0.55 8.46 7.58 1ce4A16 SER 11 HA 0.22 0.01 0.27 -0.75 4.49 4.24 1ce4A16 SER 11 HB2 0.11 0.19 0.17 -0.04 3.95 4.37 1ce4A16 SER 11 HB3 0.09 0.05 -0.08 -0.04 3.93 3.95 1ce4A16 ILE 12 H 0.14 0.17 0.01 -0.55 8.25 8.01 1ce4A16 ILE 12 HA 0.07 0.08 0.21 -0.75 4.18 3.78 1ce4A16 ILE 12 HB 0.08 -0.06 0.13 -0.04 1.89 2.00 1ce4A16 ILE 12 HG12 0.02 0.03 0.05 -0.04 1.49 1.55 1ce4A16 ILE 12 HG13 0.04 -0.06 0.05 -0.04 1.21 1.20 1ce4A16 ILE 12 HG23 0.04 0.02 -0.09 -0.04 0.93 0.86 1ce4A16 ILE 12 HD13 0.02 0.02 0.04 -0.04 0.88 0.91 1ce4A16 HIS 13 H 0.38 -0.02 -0.15 -0.55 8.41 8.07 1ce4A16 HIS 13 HA 0.01 0.07 0.20 -0.75 4.63 4.16 1ce4A16 HIS 13 HB2 -0.00 0.11 0.05 -0.04 3.26 3.38 1ce4A16 HIS 13 HB3 0.00 -0.01 0.08 -0.04 3.20 3.23 1ce4A16 HIS 13 HD2 -0.00 0.08 0.03 -0.04 6.97 7.04 1ce4A16 HIS 13 HE1 0.01 0.05 -0.01 -0.04 7.75 7.76 1ce4A16 ILE 14 H -1.22 0.01 -0.02 -0.55 8.25 6.46 1ce4A16 ILE 14 HA -0.36 -0.01 0.26 -0.75 4.18 3.32 1ce4A16 ILE 14 HB -0.27 0.07 -0.08 -0.04 1.89 1.57 1ce4A16 ILE 14 HG12 -0.54 -0.07 -0.09 -0.04 1.49 0.75 1ce4A16 ILE 14 HG13 -0.27 0.12 -0.56 -0.04 1.21 0.46 1ce4A16 ILE 14 HG23 -0.31 -0.03 -0.01 -0.04 0.93 0.54 1ce4A16 ILE 14 HD13 -0.07 0.04 -0.12 -0.04 0.88 0.69 1ce4A16 GLY 15 H -0.27 0.03 -0.06 -0.55 8.43 7.58 1ce4A16 GLY 15 HA2 -0.12 0.11 0.29 -0.51 4.01 3.78 1ce4A16 GLY 15 HA3 -0.10 0.18 0.72 -0.51 4.01 4.31 1ce4A16 PRO 16 HA -0.11 0.14 0.49 -0.51 4.44 4.45 1ce4A16 PRO 16 HB2 0.09 0.05 0.03 -0.04 2.28 2.41 1ce4A16 PRO 16 HB3 -0.00 0.07 0.12 -0.04 2.02 2.17 1ce4A16 PRO 16 HG2 -0.08 -0.05 0.05 -0.04 2.03 1.91 1ce4A16 PRO 16 HG3 -0.01 0.10 0.04 -0.04 2.03 2.12 1ce4A16 PRO 16 HD2 -0.12 0.16 -0.14 -0.04 3.68 3.54 1ce4A16 PRO 16 HD3 -0.06 0.19 0.11 -0.04 3.65 3.84 1ce4A16 GLY 17 H -0.48 0.12 -0.24 -0.55 8.43 7.28 1ce4A16 GLY 17 HA2 -2.94 0.10 0.38 -0.51 4.01 1.05 1ce4A16 GLY 17 HA3 -1.04 0.12 0.23 -0.51 4.01 2.80 1ce4A16 ARG 18 H -0.50 0.56 -0.71 -0.55 8.46 7.25 1ce4A16 ARG 18 HA -0.71 0.06 0.43 -0.75 4.34 3.36 1ce4A16 ARG 18 HB2 -0.07 -0.02 0.13 -0.04 1.90 1.89 1ce4A16 ARG 18 HB3 -0.18 0.09 0.15 -0.04 1.80 1.82 1ce4A16 ARG 18 HG2 -0.08 -0.04 0.01 -0.04 1.67 1.52 1ce4A16 ARG 18 HG3 -0.19 0.13 0.05 -0.04 1.67 1.62 1ce4A16 ARG 18 HD2 -0.05 -0.02 -0.08 -0.04 3.22 3.03 1ce4A16 ARG 18 HD3 -0.12 -0.02 -0.38 -0.04 3.22 2.67 1ce4A16 ALA 19 H -0.56 0.04 -0.67 -0.55 8.40 6.66 1ce4A16 ALA 19 HA -0.03 0.13 0.29 -0.75 4.34 3.98 1ce4A16 ALA 19 HB3 0.04 0.02 0.09 -0.04 1.41 1.53 1ce4A16 PHE 20 H -0.65 0.59 -0.16 -0.55 8.34 7.57 1ce4A16 PHE 20 HA -0.04 0.08 0.32 -0.75 4.62 4.22 1ce4A16 PHE 20 HB2 -0.05 -0.09 0.18 -0.04 3.15 3.16 1ce4A16 PHE 20 HB3 -0.05 0.20 0.16 -0.04 3.06 3.33 1ce4A16 PHE 20 HD2 -0.07 0.02 -0.11 -0.04 7.28 7.08 1ce4A16 PHE 20 HE2 -0.06 0.04 -0.06 -0.04 7.38 7.26 1ce4A16 PHE 20 HZ -0.06 -0.01 -0.21 -0.04 7.32 7.01 1ce4A16 TYR 21 H -0.01 0.18 -0.04 -0.55 8.29 7.87 1ce4A16 TYR 21 HA -0.10 0.12 0.31 -0.75 4.56 4.14 1ce4A16 TYR 21 HB2 -0.01 -0.05 0.04 -0.04 3.06 2.99 1ce4A16 TYR 21 HB3 -0.03 0.02 0.16 -0.04 2.98 3.09 1ce4A16 TYR 21 HD2 -0.05 -0.00 -0.05 -0.04 7.15 7.01 1ce4A16 TYR 21 HE2 -0.06 0.08 -0.04 -0.04 6.85 6.79 1ce4A16 THR 22 H 0.08 0.60 -0.53 -0.55 8.28 7.88 1ce4A16 THR 22 HA 0.09 -0.01 0.38 -0.75 4.39 4.10 1ce4A16 THR 22 HB 0.06 -0.03 0.11 -0.04 4.32 4.42 1ce4A16 THR 22 HG23 0.04 0.05 -0.18 -0.04 1.22 1.09 1ce4A16 THR 23 H 0.07 0.20 0.07 -0.55 8.28 8.08 1ce4A16 THR 23 HA 0.07 0.06 0.20 -0.75 4.39 3.97 1ce4A16 THR 23 HB 0.04 0.09 0.01 -0.04 4.32 4.42 1ce4A16 THR 23 HG23 0.04 0.03 0.06 -0.04 1.22 1.30 1ce4A16 GLY 24 H 0.04 0.10 -0.02 -0.55 8.43 8.00 1ce4A16 GLY 24 HA2 0.03 0.07 0.36 -0.51 4.01 3.96 1ce4A16 GLY 24 HA3 0.03 0.07 0.23 -0.51 4.01 3.83 1ce4A16 GLU 25 H 0.05 0.30 -0.53 -0.55 8.60 7.88 1ce4A16 GLU 25 HA 0.02 0.11 0.59 -0.75 4.29 4.26 1ce4A16 GLU 25 HB2 0.06 -0.04 0.11 -0.04 2.09 2.18 1ce4A16 GLU 25 HB3 0.09 0.07 0.10 -0.04 1.99 2.21 1ce4A16 GLU 25 HG2 0.03 0.00 -0.02 -0.04 2.34 2.31 1ce4A16 GLU 25 HG3 -0.02 -0.03 -0.20 -0.04 2.34 2.05 1ce4A16 ILE 26 H 0.08 0.43 -0.00 -0.55 8.25 8.21 1ce4A16 ILE 26 HA 0.02 0.07 0.31 -0.75 4.18 3.83 1ce4A16 ILE 26 HB 0.08 0.04 -0.04 -0.04 1.89 1.92 1ce4A16 ILE 26 HG12 0.17 0.03 -0.28 -0.04 1.49 1.36 1ce4A16 ILE 26 HG13 0.09 0.07 -0.12 -0.04 1.21 1.21 1ce4A16 ILE 26 HG23 0.16 0.01 -0.03 -0.04 0.93 1.02 1ce4A16 ILE 26 HD13 0.13 -0.05 -0.24 -0.04 0.88 0.69 1ce4A16 ILE 27 H 0.04 0.62 -0.09 -0.55 8.25 8.27 1ce4A16 ILE 27 HA 0.02 0.02 0.45 -0.75 4.18 3.92 1ce4A16 ILE 27 HB 0.03 0.09 -0.09 -0.04 1.89 1.88 1ce4A16 ILE 27 HG12 0.03 -0.04 -0.05 -0.04 1.49 1.39 1ce4A16 ILE 27 HG13 0.04 0.03 -0.03 -0.04 1.21 1.21 1ce4A16 ILE 27 HG23 0.03 0.01 -0.15 -0.04 0.93 0.78 1ce4A16 ILE 27 HD13 0.05 0.00 -0.04 -0.04 0.88 0.84 1ce4A16 GLY 28 H 0.02 0.13 -0.49 -0.55 8.43 7.54 1ce4A16 GLY 28 HA2 0.00 -0.06 0.40 -0.51 4.01 3.84 1ce4A16 GLY 28 HA3 0.00 0.21 0.40 -0.51 4.01 4.11 1ce4A16 ASP 29 H -0.02 0.52 -0.28 -0.55 8.40 8.08 1ce4A16 ASP 29 HA -0.05 0.09 0.70 -0.75 4.63 4.62 1ce4A16 ASP 29 HB2 -0.04 -0.00 0.11 -0.04 2.71 2.73 1ce4A16 ASP 29 HB3 -0.04 0.04 0.18 -0.04 2.70 2.83 1ce4A16 ILE 30 H -0.04 0.61 0.17 -0.55 8.25 8.44 1ce4A16 ILE 30 HA -0.14 0.02 0.32 -0.75 4.18 3.62 1ce4A16 ILE 30 HB -0.01 0.00 0.25 -0.04 1.89 2.08 1ce4A16 ILE 30 HG12 -0.02 0.11 0.13 -0.04 1.49 1.67 1ce4A16 ILE 30 HG13 0.02 -0.11 -0.03 -0.04 1.21 1.05 1ce4A16 ILE 30 HG23 0.04 -0.02 -0.10 -0.04 0.93 0.81 1ce4A16 ILE 30 HD13 -0.01 -0.01 0.01 -0.04 0.88 0.83 1ce4A16 ARG 31 H -0.07 0.65 -0.24 -0.55 8.46 8.25 1ce4A16 ARG 31 HA -0.05 0.00 0.44 -0.75 4.34 3.98 1ce4A16 ARG 31 HB2 0.05 -0.06 0.03 -0.04 1.90 1.88 1ce4A16 ARG 31 HB3 0.04 -0.08 0.03 -0.04 1.80 1.75 1ce4A16 ARG 31 HG2 -0.03 0.19 -0.04 -0.04 1.67 1.75 1ce4A16 ARG 31 HG3 -0.00 -0.03 -0.08 -0.04 1.67 1.52 1ce4A16 ARG 31 HD2 0.01 -0.02 -0.33 -0.04 3.22 2.84 1ce4A16 ARG 31 HD3 0.01 -0.01 -0.02 -0.04 3.22 3.15 1ce4A16 GLN 32 H -0.10 0.44 -0.18 -0.55 8.47 8.08 1ce4A16 GLN 32 HA -0.04 -0.05 0.66 -0.75 4.36 4.17 1ce4A16 GLN 32 HB2 -0.06 0.22 0.22 -0.04 2.15 2.50 1ce4A16 GLN 32 HB3 -0.03 -0.07 0.19 -0.04 2.02 2.06 1ce4A16 GLN 32 HG2 -0.03 -0.16 0.13 -0.04 2.40 2.30 1ce4A16 GLN 32 HG3 -0.05 0.22 0.39 -0.04 2.39 2.91 1ce4A16 GLN 32 HE21 -0.02 -0.05 0.06 -0.04 6.97 6.93 1ce4A16 GLN 32 HE22 -0.02 -0.08 0.03 -0.04 7.69 7.58 1ce4A16 ALA 33 H -0.21 0.51 -0.09 -0.55 8.40 8.06 1ce4A16 ALA 33 HA -0.08 -0.13 -0.14 -0.75 4.34 3.23 1ce4A16 ALA 33 HB3 -0.13 0.01 0.03 -0.04 1.41 1.28 1ce4A16 HIS 34 H -0.17 0.36 -0.99 -0.55 8.41 7.07 1ce4A16 HIS 34 HA 0.00 0.07 0.73 -0.75 4.63 4.68 1ce4A16 HIS 34 HB2 0.00 0.13 0.03 -0.04 3.26 3.38 1ce4A16 HIS 34 HB3 0.00 -0.09 0.12 -0.04 3.20 3.18 1ce4A16 HIS 34 HD2 0.00 0.02 -0.18 -0.04 6.97 6.77 1ce4A16 HIS 34 HE1 0.01 -0.14 -0.15 -0.04 7.75 7.42 1ce4A16 CYS 35 H 0.01 0.63 0.14 -0.55 8.50 8.74 1ce4A16 CYS 35 HA 0.02 0.01 0.23 -0.75 4.58 4.10 1ce4A16 CYS 35 HB2 -0.00 0.28 0.18 -0.04 2.97 3.39 1ce4A16 CYS 35 HB3 -0.00 -0.10 0.02 -0.04 2.97 2.85