============================================================================= 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 17.003 16.411 1.768 -99.200 -91.000 PHE 20 1.000 24.942 7.643 5.540 -99.200 -91.000 TYR 21 0.840 19.845 6.681 -1.944 -99.200 -91.000 HIS 34 0.900 9.885 -8.184 -1.924 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ce4A11 CYS 1 HA 0.04 0.01 0.18 -0.75 4.58 4.06 1ce4A11 CYS 1 HB2 0.01 -0.05 -0.10 -0.04 2.97 2.80 1ce4A11 CYS 1 HB3 0.02 0.02 0.12 -0.04 2.97 3.08 1ce4A11 THR 2 H 0.03 0.31 0.26 -0.55 8.28 8.33 1ce4A11 THR 2 HA 0.02 0.01 0.34 -0.75 4.39 4.00 1ce4A11 THR 2 HB 0.03 0.02 -0.20 -0.04 4.32 4.13 1ce4A11 THR 2 HG23 0.02 -0.04 0.01 -0.04 1.22 1.16 1ce4A11 ARG 3 H 0.01 0.12 -0.01 -0.55 8.46 8.03 1ce4A11 ARG 3 HA 0.01 0.19 0.60 -0.75 4.34 4.38 1ce4A11 ARG 3 HB2 0.00 0.06 -0.02 -0.04 1.90 1.89 1ce4A11 ARG 3 HB3 0.00 -0.04 0.12 -0.04 1.80 1.84 1ce4A11 ARG 3 HG2 -0.00 -0.02 0.03 -0.04 1.67 1.64 1ce4A11 ARG 3 HG3 0.00 -0.04 0.06 -0.04 1.67 1.65 1ce4A11 ARG 3 HD2 0.00 0.06 -0.06 -0.04 3.22 3.18 1ce4A11 ARG 3 HD3 -0.00 0.05 0.10 -0.04 3.22 3.32 1ce4A11 PRO 4 HA 0.01 0.13 0.50 -0.51 4.44 4.57 1ce4A11 PRO 4 HB2 0.01 -0.02 0.03 -0.04 2.28 2.26 1ce4A11 PRO 4 HB3 0.01 0.04 0.03 -0.04 2.02 2.06 1ce4A11 PRO 4 HG2 0.02 0.01 0.01 -0.04 2.03 2.03 1ce4A11 PRO 4 HG3 0.02 0.08 -0.04 -0.04 2.03 2.05 1ce4A11 PRO 4 HD2 0.01 0.14 0.09 -0.04 3.68 3.88 1ce4A11 PRO 4 HD3 0.02 0.12 -0.34 -0.04 3.65 3.41 1ce4A11 ASN 5 H 0.01 0.13 0.12 -0.55 8.53 8.24 1ce4A11 ASN 5 HA 0.01 0.01 0.40 -0.75 4.76 4.42 1ce4A11 ASN 5 HB2 0.02 -0.03 0.01 -0.04 2.88 2.83 1ce4A11 ASN 5 HB3 0.01 -0.01 0.08 -0.04 2.79 2.84 1ce4A11 ASN 5 HD21 0.01 0.43 -0.37 -0.04 7.03 7.07 1ce4A11 ASN 5 HD22 0.02 0.01 -0.06 -0.04 7.74 7.66 1ce4A11 ASN 6 H 0.01 0.61 0.47 -0.55 8.53 9.07 1ce4A11 ASN 6 HA 0.00 0.01 0.35 -0.75 4.76 4.37 1ce4A11 ASN 6 HB2 -0.00 -0.01 0.05 -0.04 2.88 2.88 1ce4A11 ASN 6 HB3 -0.00 0.10 0.01 -0.04 2.79 2.85 1ce4A11 ASN 6 HD21 0.00 0.38 -0.93 -0.04 7.03 6.45 1ce4A11 ASN 6 HD22 0.00 0.31 -0.46 -0.04 7.74 7.56 1ce4A11 ASN 7 H 0.01 0.06 -0.13 -0.55 8.53 7.93 1ce4A11 ASN 7 HA 0.01 0.01 0.20 -0.75 4.76 4.23 1ce4A11 ASN 7 HB2 0.00 0.16 -0.12 -0.04 2.88 2.88 1ce4A11 ASN 7 HB3 -0.00 -0.10 0.07 -0.04 2.79 2.72 1ce4A11 ASN 7 HD21 0.02 0.53 -0.14 -0.04 7.03 7.40 1ce4A11 ASN 7 HD22 0.05 0.03 -0.13 -0.04 7.74 7.65 1ce4A11 THR 8 H 0.01 0.64 -0.18 -0.55 8.28 8.20 1ce4A11 THR 8 HA 0.00 0.09 0.51 -0.75 4.39 4.24 1ce4A11 THR 8 HB 0.00 0.13 0.13 -0.04 4.32 4.55 1ce4A11 THR 8 HG23 0.01 -0.03 0.01 -0.04 1.22 1.17 1ce4A11 ARG 9 H 0.01 0.01 -0.27 -0.55 8.46 7.66 1ce4A11 ARG 9 HA 0.01 0.07 0.42 -0.75 4.34 4.08 1ce4A11 ARG 9 HB2 0.02 -0.01 0.06 -0.04 1.90 1.94 1ce4A11 ARG 9 HB3 0.02 -0.06 0.02 -0.04 1.80 1.74 1ce4A11 ARG 9 HG2 0.02 -0.13 -0.09 -0.04 1.67 1.43 1ce4A11 ARG 9 HG3 0.02 0.33 -0.40 -0.04 1.67 1.58 1ce4A11 ARG 9 HD2 0.03 -0.07 -0.05 -0.04 3.22 3.10 1ce4A11 ARG 9 HD3 0.05 -0.01 -0.07 -0.04 3.22 3.14 1ce4A11 LYS 10 H -0.00 0.58 -0.53 -0.55 8.42 7.90 1ce4A11 LYS 10 HA -0.03 0.07 0.22 -0.75 4.32 3.83 1ce4A11 LYS 10 HB2 -0.03 0.17 0.14 -0.04 1.87 2.11 1ce4A11 LYS 10 HB3 -0.07 -0.21 0.22 -0.04 1.79 1.69 1ce4A11 LYS 10 HG2 -0.03 -0.05 0.01 -0.04 1.46 1.36 1ce4A11 LYS 10 HG3 -0.02 0.06 0.03 -0.04 1.46 1.48 1ce4A11 LYS 10 HD2 -0.01 -0.02 -0.41 -0.04 1.69 1.21 1ce4A11 LYS 10 HD3 -0.01 -0.04 -0.12 -0.04 1.68 1.47 1ce4A11 LYS 10 HE2 -0.01 -0.08 0.00 -0.04 2.99 2.86 1ce4A11 LYS 10 HE3 -0.01 0.01 0.02 -0.04 2.99 2.98 1ce4A11 SER 11 H -0.15 0.10 0.14 -0.55 8.46 8.01 1ce4A11 SER 11 HA -0.54 -0.07 0.33 -0.75 4.49 3.46 1ce4A11 SER 11 HB2 0.25 -0.06 0.02 -0.04 3.95 4.12 1ce4A11 SER 11 HB3 0.06 0.04 -0.13 -0.04 3.93 3.86 1ce4A11 ILE 12 H -0.13 0.05 0.04 -0.55 8.25 7.66 1ce4A11 ILE 12 HA 0.07 0.16 0.46 -0.75 4.18 4.12 1ce4A11 ILE 12 HB -0.03 -0.07 0.07 -0.04 1.89 1.82 1ce4A11 ILE 12 HG12 -0.02 -0.07 -0.13 -0.04 1.49 1.23 1ce4A11 ILE 12 HG13 -0.01 0.02 -0.02 -0.04 1.21 1.15 1ce4A11 ILE 12 HG23 0.04 0.02 -0.05 -0.04 0.93 0.89 1ce4A11 ILE 12 HD13 0.02 0.03 -0.06 -0.04 0.88 0.83 1ce4A11 HIS 13 H 0.02 -0.07 -0.25 -0.55 8.41 7.56 1ce4A11 HIS 13 HA -0.00 0.08 0.18 -0.75 4.63 4.13 1ce4A11 HIS 13 HB2 -0.02 0.15 0.05 -0.04 3.26 3.40 1ce4A11 HIS 13 HB3 -0.00 -0.01 0.07 -0.04 3.20 3.22 1ce4A11 HIS 13 HD2 -0.01 0.05 0.04 -0.04 6.97 7.01 1ce4A11 HIS 13 HE1 0.00 0.07 0.00 -0.04 7.75 7.78 1ce4A11 ILE 14 H -0.36 0.03 0.03 -0.55 8.25 7.40 1ce4A11 ILE 14 HA -0.28 0.00 0.24 -0.75 4.18 3.39 1ce4A11 ILE 14 HB -0.26 0.09 0.12 -0.04 1.89 1.81 1ce4A11 ILE 14 HG12 0.01 0.10 -0.63 -0.04 1.49 0.93 1ce4A11 ILE 14 HG13 -0.13 -0.00 -0.23 -0.04 1.21 0.81 1ce4A11 ILE 14 HG23 -0.29 -0.03 -0.22 -0.04 0.93 0.35 1ce4A11 ILE 14 HD13 -0.04 0.00 -0.12 -0.04 0.88 0.68 1ce4A11 GLY 15 H -0.26 0.09 -0.02 -0.55 8.43 7.69 1ce4A11 GLY 15 HA2 -0.12 0.11 0.23 -0.51 4.01 3.72 1ce4A11 GLY 15 HA3 -0.11 0.20 0.75 -0.51 4.01 4.35 1ce4A11 PRO 16 HA -0.11 0.13 0.45 -0.51 4.44 4.41 1ce4A11 PRO 16 HB2 -0.05 0.06 0.02 -0.04 2.28 2.27 1ce4A11 PRO 16 HB3 -0.06 0.07 0.13 -0.04 2.02 2.11 1ce4A11 PRO 16 HG2 -0.10 -0.03 0.03 -0.04 2.03 1.89 1ce4A11 PRO 16 HG3 -0.06 0.10 0.04 -0.04 2.03 2.07 1ce4A11 PRO 16 HD2 -0.13 0.16 -0.06 -0.04 3.68 3.61 1ce4A11 PRO 16 HD3 -0.08 0.19 0.15 -0.04 3.65 3.86 1ce4A11 GLY 17 H -0.32 0.10 -0.32 -0.55 8.43 7.35 1ce4A11 GLY 17 HA2 -1.31 0.20 0.65 -0.51 4.01 3.04 1ce4A11 GLY 17 HA3 -1.35 0.04 0.27 -0.51 4.01 2.46 1ce4A11 ARG 18 H -0.41 0.67 -0.32 -0.55 8.46 7.84 1ce4A11 ARG 18 HA -0.58 0.03 0.39 -0.75 4.34 3.42 1ce4A11 ARG 18 HB2 -0.38 0.08 0.14 -0.04 1.90 1.70 1ce4A11 ARG 18 HB3 -0.26 0.00 0.24 -0.04 1.80 1.75 1ce4A11 ARG 18 HG2 -0.12 0.05 0.09 -0.04 1.67 1.65 1ce4A11 ARG 18 HG3 -0.22 -0.08 0.11 -0.04 1.67 1.44 1ce4A11 ARG 18 HD2 -0.04 0.00 -0.01 -0.04 3.22 3.13 1ce4A11 ARG 18 HD3 -0.14 -0.00 -0.24 -0.04 3.22 2.79 1ce4A11 ALA 19 H -0.36 0.14 -0.28 -0.55 8.40 7.36 1ce4A11 ALA 19 HA -0.03 0.12 0.28 -0.75 4.34 3.96 1ce4A11 ALA 19 HB3 0.03 0.02 0.07 -0.04 1.41 1.49 1ce4A11 PHE 20 H -0.41 0.50 -0.43 -0.55 8.34 7.44 1ce4A11 PHE 20 HA 0.01 0.18 0.83 -0.75 4.62 4.89 1ce4A11 PHE 20 HB2 -0.03 -0.10 0.06 -0.04 3.15 3.04 1ce4A11 PHE 20 HB3 -0.01 0.01 0.13 -0.04 3.06 3.15 1ce4A11 PHE 20 HD2 -0.04 -0.02 -0.08 -0.04 7.28 7.09 1ce4A11 PHE 20 HE2 -0.04 0.01 -0.00 -0.04 7.38 7.31 1ce4A11 PHE 20 HZ -0.04 0.03 -0.03 -0.04 7.32 7.24 1ce4A11 TYR 21 H -0.34 0.39 -0.12 -0.55 8.29 7.67 1ce4A11 TYR 21 HA 0.01 0.10 0.32 -0.75 4.56 4.23 1ce4A11 TYR 21 HB2 0.04 -0.02 -0.30 -0.04 3.06 2.74 1ce4A11 TYR 21 HB3 0.03 -0.08 0.04 -0.04 2.98 2.93 1ce4A11 TYR 21 HD2 0.01 -0.03 0.03 -0.04 7.15 7.12 1ce4A11 TYR 21 HE2 -0.01 -0.00 -0.02 -0.04 6.85 6.77 1ce4A11 THR 22 H 0.13 0.36 -0.32 -0.55 8.28 7.90 1ce4A11 THR 22 HA 0.10 -0.04 0.42 -0.75 4.39 4.12 1ce4A11 THR 22 HB 0.07 -0.07 0.09 -0.04 4.32 4.38 1ce4A11 THR 22 HG23 0.08 0.04 -0.17 -0.04 1.22 1.13 1ce4A11 THR 23 H 0.07 0.18 0.15 -0.55 8.28 8.13 1ce4A11 THR 23 HA 0.07 0.11 0.27 -0.75 4.39 4.08 1ce4A11 THR 23 HB 0.04 0.06 0.03 -0.04 4.32 4.41 1ce4A11 THR 23 HG23 0.04 0.03 0.09 -0.04 1.22 1.34 1ce4A11 GLY 24 H 0.05 0.11 -0.02 -0.55 8.43 8.01 1ce4A11 GLY 24 HA2 0.03 0.05 0.36 -0.51 4.01 3.95 1ce4A11 GLY 24 HA3 0.04 0.06 0.23 -0.51 4.01 3.82 1ce4A11 GLU 25 H 0.07 0.35 -0.49 -0.55 8.60 7.98 1ce4A11 GLU 25 HA 0.03 -0.02 0.48 -0.75 4.29 4.04 1ce4A11 GLU 25 HB2 0.10 -0.03 0.17 -0.04 2.09 2.28 1ce4A11 GLU 25 HB3 0.13 0.14 0.15 -0.04 1.99 2.37 1ce4A11 GLU 25 HG2 0.12 0.10 0.04 -0.04 2.34 2.56 1ce4A11 GLU 25 HG3 -0.01 -0.07 -0.14 -0.04 2.34 2.07 1ce4A11 ILE 26 H 0.09 0.48 0.03 -0.55 8.25 8.30 1ce4A11 ILE 26 HA -0.01 0.05 0.33 -0.75 4.18 3.79 1ce4A11 ILE 26 HB 0.06 0.00 -0.04 -0.04 1.89 1.88 1ce4A11 ILE 26 HG12 0.19 0.05 -0.23 -0.04 1.49 1.47 1ce4A11 ILE 26 HG13 0.10 0.00 -0.03 -0.04 1.21 1.24 1ce4A11 ILE 26 HG23 0.09 0.01 -0.03 -0.04 0.93 0.96 1ce4A11 ILE 26 HD13 0.15 -0.01 -0.25 -0.04 0.88 0.72 1ce4A11 ILE 27 H 0.04 0.68 -0.11 -0.55 8.25 8.31 1ce4A11 ILE 27 HA 0.03 0.04 0.51 -0.75 4.18 4.02 1ce4A11 ILE 27 HB 0.04 0.09 -0.08 -0.04 1.89 1.90 1ce4A11 ILE 27 HG12 0.03 -0.04 -0.05 -0.04 1.49 1.40 1ce4A11 ILE 27 HG13 0.04 0.02 -0.01 -0.04 1.21 1.21 1ce4A11 ILE 27 HG23 0.04 -0.00 -0.12 -0.04 0.93 0.80 1ce4A11 ILE 27 HD13 0.04 0.00 -0.05 -0.04 0.88 0.83 1ce4A11 GLY 28 H 0.03 0.31 -0.35 -0.55 8.43 7.88 1ce4A11 GLY 28 HA2 0.02 -0.06 0.44 -0.51 4.01 3.90 1ce4A11 GLY 28 HA3 0.02 0.11 0.40 -0.51 4.01 4.03 1ce4A11 ASP 29 H -0.00 0.62 -0.25 -0.55 8.40 8.22 1ce4A11 ASP 29 HA -0.03 0.02 0.55 -0.75 4.63 4.42 1ce4A11 ASP 29 HB2 -0.05 0.07 0.12 -0.04 2.71 2.82 1ce4A11 ASP 29 HB3 -0.05 0.09 0.12 -0.04 2.70 2.82 1ce4A11 ILE 30 H -0.01 0.52 0.04 -0.55 8.25 8.24 1ce4A11 ILE 30 HA -0.10 0.01 0.47 -0.75 4.18 3.82 1ce4A11 ILE 30 HB 0.04 0.07 0.28 -0.04 1.89 2.23 1ce4A11 ILE 30 HG12 -0.03 -0.01 0.05 -0.04 1.49 1.46 1ce4A11 ILE 30 HG13 -0.01 0.12 0.10 -0.04 1.21 1.38 1ce4A11 ILE 30 HG23 0.13 -0.01 -0.11 -0.04 0.93 0.90 1ce4A11 ILE 30 HD13 0.03 -0.03 -0.02 -0.04 0.88 0.81 1ce4A11 ARG 31 H 0.05 0.65 -0.14 -0.55 8.46 8.47 1ce4A11 ARG 31 HA 0.26 -0.01 0.25 -0.75 4.34 4.09 1ce4A11 ARG 31 HB2 0.05 0.10 0.13 -0.04 1.90 2.14 1ce4A11 ARG 31 HB3 0.06 -0.06 -0.00 -0.04 1.80 1.76 1ce4A11 ARG 31 HG2 0.05 -0.04 -0.02 -0.04 1.67 1.62 1ce4A11 ARG 31 HG3 0.09 -0.02 -0.03 -0.04 1.67 1.68 1ce4A11 ARG 31 HD2 0.03 -0.07 -0.12 -0.04 3.22 3.02 1ce4A11 ARG 31 HD3 0.04 0.08 -0.46 -0.04 3.22 2.84 1ce4A11 GLN 32 H 0.02 0.49 -0.18 -0.55 8.47 8.25 1ce4A11 GLN 32 HA 0.02 0.09 0.67 -0.75 4.36 4.39 1ce4A11 GLN 32 HB2 -0.02 0.09 0.30 -0.04 2.15 2.49 1ce4A11 GLN 32 HB3 -0.02 -0.08 0.09 -0.04 2.02 1.97 1ce4A11 GLN 32 HG2 -0.00 0.04 0.25 -0.04 2.40 2.65 1ce4A11 GLN 32 HG3 0.01 -0.08 0.02 -0.04 2.39 2.30 1ce4A11 GLN 32 HE21 -0.00 0.52 -0.18 -0.04 6.97 7.27 1ce4A11 GLN 32 HE22 -0.01 -0.15 -0.11 -0.04 7.69 7.39 1ce4A11 ALA 33 H -0.09 0.62 -0.09 -0.55 8.40 8.30 1ce4A11 ALA 33 HA -0.09 -0.02 0.21 -0.75 4.34 3.69 1ce4A11 ALA 33 HB3 -0.15 -0.02 0.15 -0.04 1.41 1.35 1ce4A11 HIS 34 H -0.02 0.33 -0.57 -0.55 8.41 7.60 1ce4A11 HIS 34 HA -0.00 0.11 0.82 -0.75 4.63 4.80 1ce4A11 HIS 34 HB2 -0.00 0.09 0.01 -0.04 3.26 3.33 1ce4A11 HIS 34 HB3 -0.00 -0.07 0.13 -0.04 3.20 3.21 1ce4A11 HIS 34 HD2 -0.00 0.16 -0.02 -0.04 6.97 7.06 1ce4A11 HIS 34 HE1 0.00 -0.08 -0.07 -0.04 7.75 7.56 1ce4A11 CYS 35 H 0.02 0.33 0.03 -0.55 8.50 8.32 1ce4A11 CYS 35 HA 0.03 0.19 0.22 -0.75 4.58 4.27 1ce4A11 CYS 35 HB2 0.01 0.17 0.25 -0.04 2.97 3.36 1ce4A11 CYS 35 HB3 -0.00 -0.04 0.09 -0.04 2.97 2.98