============================================================================= 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 17.129 14.671 2.461 -99.200 -91.000 PHE 20 1.000 24.495 7.047 5.620 -99.200 -91.000 TYR 21 0.840 18.815 7.967 -1.731 -99.200 -91.000 HIS 34 0.900 12.380 -7.679 -2.453 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ce4A12 CYS 1 HA 0.01 0.07 0.09 -0.75 4.58 4.00 1ce4A12 CYS 1 HB2 0.01 -0.06 -0.11 -0.04 2.97 2.77 1ce4A12 CYS 1 HB3 0.00 -0.05 0.10 -0.04 2.97 2.98 1ce4A12 THR 2 H -0.01 0.28 0.15 -0.55 8.28 8.16 1ce4A12 THR 2 HA -0.00 0.04 0.31 -0.75 4.39 3.99 1ce4A12 THR 2 HB -0.02 0.02 -0.01 -0.04 4.32 4.27 1ce4A12 THR 2 HG23 -0.01 -0.03 0.01 -0.04 1.22 1.15 1ce4A12 ARG 3 H -0.01 0.13 0.02 -0.55 8.46 8.04 1ce4A12 ARG 3 HA -0.02 0.20 0.69 -0.75 4.34 4.46 1ce4A12 ARG 3 HB2 -0.01 0.07 -0.06 -0.04 1.90 1.86 1ce4A12 ARG 3 HB3 -0.01 -0.03 0.10 -0.04 1.80 1.82 1ce4A12 ARG 3 HG2 -0.01 0.02 0.05 -0.04 1.67 1.69 1ce4A12 ARG 3 HG3 -0.01 0.01 0.03 -0.04 1.67 1.67 1ce4A12 ARG 3 HD2 -0.01 0.01 0.03 -0.04 3.22 3.21 1ce4A12 ARG 3 HD3 -0.01 -0.03 0.11 -0.04 3.22 3.25 1ce4A12 PRO 4 HA -0.02 0.12 0.54 -0.51 4.44 4.57 1ce4A12 PRO 4 HB2 -0.02 0.00 0.10 -0.04 2.28 2.32 1ce4A12 PRO 4 HB3 -0.01 0.04 0.02 -0.04 2.02 2.02 1ce4A12 PRO 4 HG2 -0.03 0.03 -0.35 -0.04 2.03 1.64 1ce4A12 PRO 4 HG3 -0.02 0.21 -0.17 -0.04 2.03 2.01 1ce4A12 PRO 4 HD2 -0.03 0.12 -0.07 -0.04 3.68 3.67 1ce4A12 PRO 4 HD3 -0.02 0.17 -0.52 -0.04 3.65 3.23 1ce4A12 ASN 5 H -0.02 0.19 0.09 -0.55 8.53 8.24 1ce4A12 ASN 5 HA -0.03 0.02 0.09 -0.75 4.76 4.08 1ce4A12 ASN 5 HB2 -0.07 -0.02 0.12 -0.04 2.88 2.87 1ce4A12 ASN 5 HB3 -0.04 0.05 0.07 -0.04 2.79 2.83 1ce4A12 ASN 5 HD21 -0.04 0.49 -0.84 -0.04 7.03 6.60 1ce4A12 ASN 5 HD22 -0.05 0.01 -0.26 -0.04 7.74 7.40 1ce4A12 ASN 6 H -0.03 0.11 -0.69 -0.55 8.53 7.38 1ce4A12 ASN 6 HA -0.04 0.15 0.67 -0.75 4.76 4.79 1ce4A12 ASN 6 HB2 -0.02 -0.02 0.09 -0.04 2.88 2.89 1ce4A12 ASN 6 HB3 -0.03 0.10 -0.05 -0.04 2.79 2.78 1ce4A12 ASN 6 HD21 -0.02 0.43 -0.26 -0.04 7.03 7.14 1ce4A12 ASN 6 HD22 -0.02 0.22 -0.33 -0.04 7.74 7.57 1ce4A12 ASN 7 H -0.03 -0.04 -0.27 -0.55 8.53 7.65 1ce4A12 ASN 7 HA -0.02 0.19 0.67 -0.75 4.76 4.84 1ce4A12 ASN 7 HB2 -0.01 0.05 0.03 -0.04 2.88 2.90 1ce4A12 ASN 7 HB3 -0.01 0.14 -0.14 -0.04 2.79 2.73 1ce4A12 ASN 7 HD21 -0.02 -0.01 -0.26 -0.04 7.03 6.70 1ce4A12 ASN 7 HD22 -0.02 -0.03 -0.06 -0.04 7.74 7.60 1ce4A12 THR 8 H -0.02 0.15 0.03 -0.55 8.28 7.89 1ce4A12 THR 8 HA -0.01 0.16 0.49 -0.75 4.39 4.27 1ce4A12 THR 8 HB -0.01 -0.05 0.20 -0.04 4.32 4.43 1ce4A12 THR 8 HG23 -0.00 0.02 0.05 -0.04 1.22 1.25 1ce4A12 ARG 9 H -0.03 0.55 -0.39 -0.55 8.46 8.04 1ce4A12 ARG 9 HA -0.04 0.18 0.72 -0.75 4.34 4.45 1ce4A12 ARG 9 HB2 -0.07 -0.03 0.00 -0.04 1.90 1.76 1ce4A12 ARG 9 HB3 -0.05 0.04 -0.21 -0.04 1.80 1.54 1ce4A12 ARG 9 HG2 -0.04 -0.26 -0.73 -0.04 1.67 0.60 1ce4A12 ARG 9 HG3 -0.04 0.15 -0.20 -0.04 1.67 1.54 1ce4A12 ARG 9 HD2 -0.04 0.09 -0.17 -0.04 3.22 3.06 1ce4A12 ARG 9 HD3 -0.06 -0.13 -0.01 -0.04 3.22 2.98 1ce4A12 LYS 10 H -0.06 0.17 0.05 -0.55 8.42 8.02 1ce4A12 LYS 10 HA -0.10 0.01 0.29 -0.75 4.32 3.77 1ce4A12 LYS 10 HB2 -0.08 0.01 0.19 -0.04 1.87 1.95 1ce4A12 LYS 10 HB3 -0.05 0.02 0.11 -0.04 1.79 1.83 1ce4A12 LYS 10 HG2 -0.05 0.23 -0.17 -0.04 1.46 1.43 1ce4A12 LYS 10 HG3 -0.04 -0.01 0.05 -0.04 1.46 1.42 1ce4A12 LYS 10 HD2 -0.02 0.01 -0.07 -0.04 1.69 1.57 1ce4A12 LYS 10 HD3 -0.03 0.01 -0.02 -0.04 1.68 1.61 1ce4A12 LYS 10 HE2 -0.04 -0.07 -0.07 -0.04 2.99 2.77 1ce4A12 LYS 10 HE3 -0.03 -0.04 -0.27 -0.04 2.99 2.61 1ce4A12 SER 11 H -0.14 0.08 -0.43 -0.55 8.46 7.42 1ce4A12 SER 11 HA -0.98 0.06 0.71 -0.75 4.49 3.51 1ce4A12 SER 11 HB2 0.15 -0.02 0.11 -0.04 3.95 4.15 1ce4A12 SER 11 HB3 -0.07 0.15 -0.19 -0.04 3.93 3.78 1ce4A12 ILE 12 H -0.17 0.13 -0.05 -0.55 8.25 7.60 1ce4A12 ILE 12 HA 0.00 0.17 0.59 -0.75 4.18 4.18 1ce4A12 ILE 12 HB -0.04 -0.03 0.05 -0.04 1.89 1.83 1ce4A12 ILE 12 HG12 -0.15 0.08 0.00 -0.04 1.49 1.38 1ce4A12 ILE 12 HG13 -0.12 -0.16 -0.08 -0.04 1.21 0.81 1ce4A12 ILE 12 HG23 0.03 0.02 0.00 -0.04 0.93 0.94 1ce4A12 ILE 12 HD13 -0.06 0.01 -0.00 -0.04 0.88 0.78 1ce4A12 HIS 13 H 0.02 -0.04 -0.26 -0.55 8.41 7.59 1ce4A12 HIS 13 HA 0.04 0.08 0.19 -0.75 4.63 4.18 1ce4A12 HIS 13 HB2 0.02 0.10 0.08 -0.04 3.26 3.43 1ce4A12 HIS 13 HB3 0.03 0.01 0.07 -0.04 3.20 3.27 1ce4A12 HIS 13 HD2 0.02 0.03 0.06 -0.04 6.97 7.03 1ce4A12 HIS 13 HE1 0.06 0.05 0.01 -0.04 7.75 7.82 1ce4A12 ILE 14 H -0.22 0.02 -0.00 -0.55 8.25 7.50 1ce4A12 ILE 14 HA -0.19 0.00 0.21 -0.75 4.18 3.45 1ce4A12 ILE 14 HB -0.23 0.04 -0.13 -0.04 1.89 1.54 1ce4A12 ILE 14 HG12 0.19 0.05 -0.38 -0.04 1.49 1.31 1ce4A12 ILE 14 HG13 -0.08 0.04 -0.24 -0.04 1.21 0.89 1ce4A12 ILE 14 HG23 -0.27 0.01 -0.23 -0.04 0.93 0.40 1ce4A12 ILE 14 HD13 -0.12 0.00 -0.06 -0.04 0.88 0.66 1ce4A12 GLY 15 H -0.22 -0.02 -0.14 -0.55 8.43 7.51 1ce4A12 GLY 15 HA2 -0.07 0.20 0.20 -0.51 4.01 3.83 1ce4A12 GLY 15 HA3 -0.08 0.07 0.55 -0.51 4.01 4.04 1ce4A12 PRO 16 HA -0.12 0.19 0.68 -0.51 4.44 4.69 1ce4A12 PRO 16 HB2 -0.07 0.06 0.06 -0.04 2.28 2.28 1ce4A12 PRO 16 HB3 -0.06 0.08 0.14 -0.04 2.02 2.14 1ce4A12 PRO 16 HG2 -0.07 -0.02 0.13 -0.04 2.03 2.03 1ce4A12 PRO 16 HG3 -0.04 0.11 0.09 -0.04 2.03 2.14 1ce4A12 PRO 16 HD2 -0.10 0.11 0.16 -0.04 3.68 3.81 1ce4A12 PRO 16 HD3 -0.06 0.21 0.15 -0.04 3.65 3.90 1ce4A12 GLY 17 H -0.28 0.18 -0.01 -0.55 8.43 7.77 1ce4A12 GLY 17 HA2 -0.93 0.11 0.30 -0.51 4.01 2.98 1ce4A12 GLY 17 HA3 -1.31 0.08 0.29 -0.51 4.01 2.56 1ce4A12 ARG 18 H -0.43 0.46 -1.01 -0.55 8.46 6.94 1ce4A12 ARG 18 HA -0.67 0.04 0.22 -0.75 4.34 3.19 1ce4A12 ARG 18 HB2 -1.09 0.04 0.07 -0.04 1.90 0.88 1ce4A12 ARG 18 HB3 -0.38 0.05 0.02 -0.04 1.80 1.45 1ce4A12 ARG 18 HG2 -0.26 0.13 0.06 -0.04 1.67 1.56 1ce4A12 ARG 18 HG3 -0.33 -0.06 -0.09 -0.04 1.67 1.15 1ce4A12 ARG 18 HD2 -0.08 -0.05 0.04 -0.04 3.22 3.09 1ce4A12 ARG 18 HD3 -0.05 -0.04 0.02 -0.04 3.22 3.10 1ce4A12 ALA 19 H -0.42 0.18 -0.40 -0.55 8.40 7.22 1ce4A12 ALA 19 HA -0.12 0.11 0.46 -0.75 4.34 4.03 1ce4A12 ALA 19 HB3 -0.05 0.02 0.07 -0.04 1.41 1.41 1ce4A12 PHE 20 H -0.42 0.52 -0.60 -0.55 8.34 7.28 1ce4A12 PHE 20 HA 0.01 0.10 0.51 -0.75 4.62 4.49 1ce4A12 PHE 20 HB2 -0.01 -0.08 0.19 -0.04 3.15 3.22 1ce4A12 PHE 20 HB3 -0.01 0.06 0.05 -0.04 3.06 3.11 1ce4A12 PHE 20 HD2 -0.03 -0.02 -0.04 -0.04 7.28 7.14 1ce4A12 PHE 20 HE2 -0.04 0.00 -0.00 -0.04 7.38 7.30 1ce4A12 PHE 20 HZ -0.04 -0.00 0.02 -0.04 7.32 7.26 1ce4A12 TYR 21 H 0.01 0.33 -0.29 -0.55 8.29 7.79 1ce4A12 TYR 21 HA 0.02 0.04 0.29 -0.75 4.56 4.16 1ce4A12 TYR 21 HB2 0.02 -0.01 0.08 -0.04 3.06 3.11 1ce4A12 TYR 21 HB3 0.03 -0.09 0.03 -0.04 2.98 2.91 1ce4A12 TYR 21 HD2 0.02 -0.00 0.07 -0.04 7.15 7.20 1ce4A12 TYR 21 HE2 0.00 0.05 -0.06 -0.04 6.85 6.80 1ce4A12 THR 22 H 0.19 0.47 -0.76 -0.55 8.28 7.64 1ce4A12 THR 22 HA 0.12 -0.01 0.38 -0.75 4.39 4.13 1ce4A12 THR 22 HB 0.09 -0.06 0.10 -0.04 4.32 4.41 1ce4A12 THR 22 HG23 0.17 0.04 -0.10 -0.04 1.22 1.30 1ce4A12 THR 23 H 0.08 0.21 0.08 -0.55 8.28 8.11 1ce4A12 THR 23 HA 0.07 0.07 0.21 -0.75 4.39 3.99 1ce4A12 THR 23 HB 0.04 0.08 0.01 -0.04 4.32 4.41 1ce4A12 THR 23 HG23 0.04 0.03 0.06 -0.04 1.22 1.32 1ce4A12 GLY 24 H 0.04 0.12 -0.01 -0.55 8.43 8.03 1ce4A12 GLY 24 HA2 0.02 0.06 0.38 -0.51 4.01 3.95 1ce4A12 GLY 24 HA3 0.02 0.08 0.25 -0.51 4.01 3.85 1ce4A12 GLU 25 H 0.05 0.29 -0.54 -0.55 8.60 7.85 1ce4A12 GLU 25 HA -0.02 0.02 0.59 -0.75 4.29 4.12 1ce4A12 GLU 25 HB2 0.02 -0.02 0.13 -0.04 2.09 2.18 1ce4A12 GLU 25 HB3 0.06 0.06 0.08 -0.04 1.99 2.14 1ce4A12 GLU 25 HG2 -0.13 -0.05 -0.12 -0.04 2.34 2.00 1ce4A12 GLU 25 HG3 -0.09 -0.08 0.03 -0.04 2.34 2.16 1ce4A12 ILE 26 H 0.08 0.48 -0.00 -0.55 8.25 8.25 1ce4A12 ILE 26 HA 0.04 0.06 0.21 -0.75 4.18 3.74 1ce4A12 ILE 26 HB 0.08 0.03 -0.04 -0.04 1.89 1.91 1ce4A12 ILE 26 HG12 0.19 0.04 -0.26 -0.04 1.49 1.42 1ce4A12 ILE 26 HG13 0.10 0.00 -0.20 -0.04 1.21 1.07 1ce4A12 ILE 26 HG23 0.17 0.03 -0.02 -0.04 0.93 1.07 1ce4A12 ILE 26 HD13 0.13 -0.03 -0.25 -0.04 0.88 0.70 1ce4A12 ILE 27 H 0.04 0.63 -0.08 -0.55 8.25 8.29 1ce4A12 ILE 27 HA 0.01 0.04 0.42 -0.75 4.18 3.90 1ce4A12 ILE 27 HB 0.03 0.08 -0.09 -0.04 1.89 1.87 1ce4A12 ILE 27 HG12 0.03 -0.03 -0.03 -0.04 1.49 1.42 1ce4A12 ILE 27 HG13 0.04 0.03 -0.01 -0.04 1.21 1.22 1ce4A12 ILE 27 HG23 0.02 0.00 -0.13 -0.04 0.93 0.78 1ce4A12 ILE 27 HD13 0.05 -0.00 -0.04 -0.04 0.88 0.85 1ce4A12 GLY 28 H 0.00 0.24 -0.46 -0.55 8.43 7.66 1ce4A12 GLY 28 HA2 -0.01 -0.03 0.39 -0.51 4.01 3.85 1ce4A12 GLY 28 HA3 -0.01 0.15 0.37 -0.51 4.01 4.01 1ce4A12 ASP 29 H -0.03 0.73 -0.14 -0.55 8.40 8.41 1ce4A12 ASP 29 HA -0.05 0.03 0.49 -0.75 4.63 4.34 1ce4A12 ASP 29 HB2 -0.05 0.12 0.03 -0.04 2.71 2.77 1ce4A12 ASP 29 HB3 -0.04 0.03 -0.05 -0.04 2.70 2.60 1ce4A12 ILE 30 H -0.05 0.58 -0.06 -0.55 8.25 8.17 1ce4A12 ILE 30 HA -0.19 0.00 0.47 -0.75 4.18 3.71 1ce4A12 ILE 30 HB -0.04 0.03 0.24 -0.04 1.89 2.09 1ce4A12 ILE 30 HG12 -0.02 -0.04 0.02 -0.04 1.49 1.41 1ce4A12 ILE 30 HG13 -0.02 0.07 0.05 -0.04 1.21 1.28 1ce4A12 ILE 30 HG23 -0.02 -0.01 -0.09 -0.04 0.93 0.76 1ce4A12 ILE 30 HD13 0.03 -0.05 -0.13 -0.04 0.88 0.69 1ce4A12 ARG 31 H -0.09 0.59 -0.14 -0.55 8.46 8.27 1ce4A12 ARG 31 HA -0.13 0.05 0.54 -0.75 4.34 4.05 1ce4A12 ARG 31 HB2 0.01 0.11 -0.13 -0.04 1.90 1.86 1ce4A12 ARG 31 HB3 0.05 -0.05 0.04 -0.04 1.80 1.80 1ce4A12 ARG 31 HG2 -0.02 0.19 0.17 -0.04 1.67 1.96 1ce4A12 ARG 31 HG3 0.00 -0.06 0.01 -0.04 1.67 1.58 1ce4A12 ARG 31 HD2 0.02 0.01 -0.02 -0.04 3.22 3.18 1ce4A12 ARG 31 HD3 0.01 -0.13 -0.22 -0.04 3.22 2.84 1ce4A12 GLN 32 H -0.07 0.52 -0.11 -0.55 8.47 8.26 1ce4A12 GLN 32 HA -0.03 -0.16 0.47 -0.75 4.36 3.88 1ce4A12 GLN 32 HB2 -0.04 -0.04 0.08 -0.04 2.15 2.12 1ce4A12 GLN 32 HB3 -0.06 0.09 0.20 -0.04 2.02 2.21 1ce4A12 GLN 32 HG2 -0.03 -0.04 -0.12 -0.04 2.40 2.17 1ce4A12 GLN 32 HG3 -0.02 0.04 0.18 -0.04 2.39 2.54 1ce4A12 GLN 32 HE21 -0.02 0.48 0.26 -0.04 6.97 7.65 1ce4A12 GLN 32 HE22 -0.03 -0.07 0.02 -0.04 7.69 7.57 1ce4A12 ALA 33 H -0.16 0.65 -0.27 -0.55 8.40 8.07 1ce4A12 ALA 33 HA -0.04 -0.01 0.49 -0.75 4.34 4.03 1ce4A12 ALA 33 HB3 -0.11 0.00 0.11 -0.04 1.41 1.37 1ce4A12 HIS 34 H -0.10 0.58 -0.45 -0.55 8.41 7.89 1ce4A12 HIS 34 HA 0.00 0.05 0.73 -0.75 4.63 4.67 1ce4A12 HIS 34 HB2 0.00 0.16 0.14 -0.04 3.26 3.53 1ce4A12 HIS 34 HB3 0.00 -0.09 0.18 -0.04 3.20 3.25 1ce4A12 HIS 34 HD2 0.01 0.03 -0.20 -0.04 6.97 6.77 1ce4A12 HIS 34 HE1 0.01 -0.11 -0.12 -0.04 7.75 7.48 1ce4A12 CYS 35 H 0.04 0.26 -0.40 -0.55 8.50 7.85 1ce4A12 CYS 35 HA 0.03 0.19 0.19 -0.75 4.58 4.24 1ce4A12 CYS 35 HB2 0.01 0.15 0.20 -0.04 2.97 3.29 1ce4A12 CYS 35 HB3 0.01 -0.01 0.12 -0.04 2.97 3.05