============================================================================= 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 14.771 10.719 3.407 -99.200 -91.000 PHE 20 1.000 26.050 9.271 4.793 -99.200 -91.000 TYR 21 0.840 18.350 8.667 -0.326 -99.200 -91.000 HIS 34 0.900 10.376 -6.815 -3.967 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ce4A20 CYS 1 HA 0.02 0.04 0.26 -0.75 4.58 4.15 1ce4A20 CYS 1 HB2 0.00 0.06 -0.01 -0.04 2.97 2.99 1ce4A20 CYS 1 HB3 0.00 -0.02 0.18 -0.04 2.97 3.09 1ce4A20 THR 2 H 0.00 0.47 0.11 -0.55 8.28 8.32 1ce4A20 THR 2 HA 0.01 0.12 0.65 -0.75 4.39 4.42 1ce4A20 THR 2 HB 0.00 -0.01 -0.09 -0.04 4.32 4.19 1ce4A20 THR 2 HG23 -0.02 0.01 -0.44 -0.04 1.22 0.74 1ce4A20 ARG 3 H -0.00 0.18 -0.01 -0.55 8.46 8.07 1ce4A20 ARG 3 HA -0.00 0.15 0.75 -0.75 4.34 4.48 1ce4A20 ARG 3 HB2 0.00 -0.00 0.05 -0.04 1.90 1.90 1ce4A20 ARG 3 HB3 0.00 -0.04 0.18 -0.04 1.80 1.90 1ce4A20 ARG 3 HG2 -0.00 0.02 0.03 -0.04 1.67 1.68 1ce4A20 ARG 3 HG3 -0.00 -0.06 0.02 -0.04 1.67 1.60 1ce4A20 ARG 3 HD2 -0.00 -0.07 0.01 -0.04 3.22 3.12 1ce4A20 ARG 3 HD3 -0.01 0.24 -0.14 -0.04 3.22 3.27 1ce4A20 PRO 4 HA -0.02 0.12 0.34 -0.51 4.44 4.36 1ce4A20 PRO 4 HB2 -0.03 -0.14 0.15 -0.04 2.28 2.22 1ce4A20 PRO 4 HB3 -0.04 0.09 0.10 -0.04 2.02 2.13 1ce4A20 PRO 4 HG2 -0.02 -0.03 -0.02 -0.04 2.03 1.93 1ce4A20 PRO 4 HG3 -0.02 0.07 0.04 -0.04 2.03 2.08 1ce4A20 PRO 4 HD2 -0.01 0.07 0.12 -0.04 3.68 3.82 1ce4A20 PRO 4 HD3 -0.01 0.31 -0.19 -0.04 3.65 3.72 1ce4A20 ASN 5 H -0.03 0.08 0.10 -0.55 8.53 8.13 1ce4A20 ASN 5 HA -0.02 0.02 0.29 -0.75 4.76 4.29 1ce4A20 ASN 5 HB2 -0.01 0.12 0.04 -0.04 2.88 2.98 1ce4A20 ASN 5 HB3 -0.01 -0.03 0.10 -0.04 2.79 2.81 1ce4A20 ASN 5 HD21 -0.01 0.48 -0.56 -0.04 7.03 6.90 1ce4A20 ASN 5 HD22 -0.01 0.01 -0.22 -0.04 7.74 7.48 1ce4A20 ASN 6 H -0.01 0.11 0.12 -0.55 8.53 8.20 1ce4A20 ASN 6 HA -0.01 -0.02 0.42 -0.75 4.76 4.40 1ce4A20 ASN 6 HB2 -0.01 0.01 0.08 -0.04 2.88 2.93 1ce4A20 ASN 6 HB3 -0.01 -0.01 0.09 -0.04 2.79 2.82 1ce4A20 ASN 6 HD21 -0.01 0.08 -0.53 -0.04 7.03 6.52 1ce4A20 ASN 6 HD22 -0.01 0.55 -0.20 -0.04 7.74 8.04 1ce4A20 ASN 7 H -0.01 0.08 0.02 -0.55 8.53 8.07 1ce4A20 ASN 7 HA -0.01 0.02 0.33 -0.75 4.76 4.34 1ce4A20 ASN 7 HB2 -0.00 -0.02 0.08 -0.04 2.88 2.90 1ce4A20 ASN 7 HB3 -0.00 0.04 0.13 -0.04 2.79 2.91 1ce4A20 ASN 7 HD21 -0.00 0.37 -0.39 -0.04 7.03 6.96 1ce4A20 ASN 7 HD22 -0.00 -0.01 -0.15 -0.04 7.74 7.53 1ce4A20 THR 8 H -0.02 0.63 -0.73 -0.55 8.28 7.61 1ce4A20 THR 8 HA -0.02 0.13 0.20 -0.75 4.39 3.94 1ce4A20 THR 8 HB -0.04 -0.04 0.07 -0.04 4.32 4.26 1ce4A20 THR 8 HG23 -0.05 -0.04 -0.26 -0.04 1.22 0.84 1ce4A20 ARG 9 H -0.01 0.03 -0.74 -0.55 8.46 7.19 1ce4A20 ARG 9 HA 0.01 -0.01 0.23 -0.75 4.34 3.82 1ce4A20 ARG 9 HB2 0.01 0.08 0.14 -0.04 1.90 2.09 1ce4A20 ARG 9 HB3 0.01 -0.09 0.07 -0.04 1.80 1.75 1ce4A20 ARG 9 HG2 0.00 -0.07 0.00 -0.04 1.67 1.57 1ce4A20 ARG 9 HG3 0.00 0.02 0.05 -0.04 1.67 1.69 1ce4A20 ARG 9 HD2 0.00 -0.06 -0.02 -0.04 3.22 3.10 1ce4A20 ARG 9 HD3 -0.00 -0.04 -0.00 -0.04 3.22 3.14 1ce4A20 LYS 10 H 0.03 0.38 0.23 -0.55 8.42 8.51 1ce4A20 LYS 10 HA 0.16 -0.04 0.33 -0.75 4.32 4.02 1ce4A20 LYS 10 HB2 0.09 -0.07 0.07 -0.04 1.87 1.92 1ce4A20 LYS 10 HB3 0.04 0.07 0.06 -0.04 1.79 1.93 1ce4A20 LYS 10 HG2 -0.03 0.21 -0.61 -0.04 1.46 1.00 1ce4A20 LYS 10 HG3 -0.06 0.16 -0.54 -0.04 1.46 0.97 1ce4A20 LYS 10 HD2 -0.07 0.02 -0.06 -0.04 1.69 1.54 1ce4A20 LYS 10 HD3 -0.13 0.01 -0.11 -0.04 1.68 1.41 1ce4A20 LYS 10 HE2 -0.15 -0.07 -0.07 -0.04 2.99 2.66 1ce4A20 LYS 10 HE3 -0.28 -0.03 -0.01 -0.04 2.99 2.63 1ce4A20 SER 11 H 0.05 0.08 -0.19 -0.55 8.46 7.85 1ce4A20 SER 11 HA 0.41 -0.01 0.64 -0.75 4.49 4.77 1ce4A20 SER 11 HB2 0.23 0.26 -0.26 -0.04 3.95 4.15 1ce4A20 SER 11 HB3 0.10 0.01 0.04 -0.04 3.93 4.05 1ce4A20 ILE 12 H -0.78 0.20 -0.03 -0.55 8.25 7.09 1ce4A20 ILE 12 HA -0.17 0.23 0.70 -0.75 4.18 4.18 1ce4A20 ILE 12 HB -0.34 0.01 0.14 -0.04 1.89 1.66 1ce4A20 ILE 12 HG12 -0.09 0.08 -0.16 -0.04 1.49 1.29 1ce4A20 ILE 12 HG13 -0.15 -0.15 -0.08 -0.04 1.21 0.79 1ce4A20 ILE 12 HG23 -0.08 0.02 0.08 -0.04 0.93 0.90 1ce4A20 ILE 12 HD13 -0.04 0.02 -0.01 -0.04 0.88 0.80 1ce4A20 HIS 13 H -0.37 0.03 -0.38 -0.55 8.41 7.15 1ce4A20 HIS 13 HA -0.03 0.16 0.60 -0.75 4.63 4.60 1ce4A20 HIS 13 HB2 -0.26 -0.12 0.04 -0.04 3.26 2.88 1ce4A20 HIS 13 HB3 -0.11 0.11 -0.06 -0.04 3.20 3.10 1ce4A20 HIS 13 HD2 0.02 0.08 -0.18 -0.04 6.97 6.85 1ce4A20 HIS 13 HE1 0.14 -0.03 -0.32 -0.04 7.75 7.49 1ce4A20 ILE 14 H -0.09 0.04 -0.09 -0.55 8.25 7.57 1ce4A20 ILE 14 HA -0.02 0.20 0.75 -0.75 4.18 4.36 1ce4A20 ILE 14 HB -0.09 -0.19 -0.03 -0.04 1.89 1.53 1ce4A20 ILE 14 HG12 -0.27 0.05 -0.35 -0.04 1.49 0.88 1ce4A20 ILE 14 HG13 -0.20 0.05 -0.38 -0.04 1.21 0.64 1ce4A20 ILE 14 HG23 0.08 0.04 -0.17 -0.04 0.93 0.83 1ce4A20 ILE 14 HD13 -1.21 0.03 -0.12 -0.04 0.88 -0.46 1ce4A20 GLY 15 H -0.20 0.14 -0.17 -0.55 8.43 7.64 1ce4A20 GLY 15 HA2 0.02 0.07 0.29 -0.51 4.01 3.88 1ce4A20 GLY 15 HA3 -0.01 0.24 0.75 -0.51 4.01 4.48 1ce4A20 PRO 16 HA -0.03 0.14 0.53 -0.51 4.44 4.56 1ce4A20 PRO 16 HB2 -0.00 0.04 0.02 -0.04 2.28 2.30 1ce4A20 PRO 16 HB3 -0.00 0.07 0.11 -0.04 2.02 2.15 1ce4A20 PRO 16 HG2 0.01 -0.02 0.01 -0.04 2.03 1.99 1ce4A20 PRO 16 HG3 0.01 0.10 0.03 -0.04 2.03 2.13 1ce4A20 PRO 16 HD2 -0.01 0.26 -0.28 -0.04 3.68 3.61 1ce4A20 PRO 16 HD3 -0.00 0.17 0.10 -0.04 3.65 3.88 1ce4A20 GLY 17 H -0.06 0.15 -0.34 -0.55 8.43 7.64 1ce4A20 GLY 17 HA2 -0.57 0.15 0.43 -0.51 4.01 3.51 1ce4A20 GLY 17 HA3 -0.07 0.06 0.28 -0.51 4.01 3.77 1ce4A20 ARG 18 H -0.23 0.75 -0.51 -0.55 8.46 7.92 1ce4A20 ARG 18 HA 0.05 0.06 0.22 -0.75 4.34 3.92 1ce4A20 ARG 18 HB2 -0.04 0.17 0.14 -0.04 1.90 2.12 1ce4A20 ARG 18 HB3 -0.10 -0.01 0.07 -0.04 1.80 1.72 1ce4A20 ARG 18 HG2 0.02 -0.03 0.05 -0.04 1.67 1.67 1ce4A20 ARG 18 HG3 0.10 0.01 0.12 -0.04 1.67 1.86 1ce4A20 ARG 18 HD2 0.00 0.04 0.05 -0.04 3.22 3.27 1ce4A20 ARG 18 HD3 -0.02 -0.01 0.03 -0.04 3.22 3.18 1ce4A20 ALA 19 H -0.59 0.07 -0.68 -0.55 8.40 6.65 1ce4A20 ALA 19 HA 0.03 0.17 0.70 -0.75 4.34 4.49 1ce4A20 ALA 19 HB3 -0.08 0.02 0.04 -0.04 1.41 1.35 1ce4A20 PHE 20 H -0.29 0.65 0.05 -0.55 8.34 8.21 1ce4A20 PHE 20 HA -0.03 0.12 0.72 -0.75 4.62 4.67 1ce4A20 PHE 20 HB2 -0.09 0.07 0.13 -0.04 3.15 3.22 1ce4A20 PHE 20 HB3 -0.05 0.03 0.17 -0.04 3.06 3.16 1ce4A20 PHE 20 HD2 -0.02 0.08 -0.16 -0.04 7.28 7.14 1ce4A20 PHE 20 HE2 -0.01 0.04 -0.06 -0.04 7.38 7.31 1ce4A20 PHE 20 HZ -0.00 0.04 -0.04 -0.04 7.32 7.28 1ce4A20 TYR 21 H 0.04 0.13 -0.28 -0.55 8.29 7.64 1ce4A20 TYR 21 HA -0.07 0.03 0.38 -0.75 4.56 4.16 1ce4A20 TYR 21 HB2 -0.03 -0.01 -0.05 -0.04 3.06 2.93 1ce4A20 TYR 21 HB3 -0.08 0.02 -0.01 -0.04 2.98 2.87 1ce4A20 TYR 21 HD2 0.03 0.08 0.01 -0.04 7.15 7.23 1ce4A20 TYR 21 HE2 0.08 0.02 0.14 -0.04 6.85 7.06 1ce4A20 THR 22 H 0.05 0.01 -0.84 -0.55 8.28 6.95 1ce4A20 THR 22 HA 0.02 -0.00 0.30 -0.75 4.39 3.95 1ce4A20 THR 22 HB -0.02 -0.04 0.05 -0.04 4.32 4.27 1ce4A20 THR 22 HG23 -0.07 0.05 -0.23 -0.04 1.22 0.93 1ce4A20 THR 23 H 0.02 0.20 0.08 -0.55 8.28 8.04 1ce4A20 THR 23 HA 0.03 0.07 0.23 -0.75 4.39 3.96 1ce4A20 THR 23 HB 0.02 0.08 0.02 -0.04 4.32 4.39 1ce4A20 THR 23 HG23 0.03 0.03 0.06 -0.04 1.22 1.30 1ce4A20 GLY 24 H 0.01 0.11 -0.02 -0.55 8.43 7.98 1ce4A20 GLY 24 HA2 0.01 0.07 0.37 -0.51 4.01 3.95 1ce4A20 GLY 24 HA3 0.00 0.07 0.23 -0.51 4.01 3.81 1ce4A20 GLU 25 H -0.02 0.28 -0.54 -0.55 8.60 7.78 1ce4A20 GLU 25 HA 0.01 0.06 0.57 -0.75 4.29 4.18 1ce4A20 GLU 25 HB2 -0.11 -0.06 0.15 -0.04 2.09 2.02 1ce4A20 GLU 25 HB3 -0.05 0.12 0.16 -0.04 1.99 2.19 1ce4A20 GLU 25 HG2 -0.04 0.07 0.00 -0.04 2.34 2.32 1ce4A20 GLU 25 HG3 0.06 -0.02 -0.14 -0.04 2.34 2.19 1ce4A20 ILE 26 H 0.01 0.45 0.03 -0.55 8.25 8.18 1ce4A20 ILE 26 HA -0.06 0.09 0.32 -0.75 4.18 3.78 1ce4A20 ILE 26 HB -0.01 0.01 -0.02 -0.04 1.89 1.84 1ce4A20 ILE 26 HG12 0.09 0.06 -0.28 -0.04 1.49 1.32 1ce4A20 ILE 26 HG13 0.03 0.02 -0.04 -0.04 1.21 1.17 1ce4A20 ILE 26 HG23 -0.10 0.02 0.01 -0.04 0.93 0.82 1ce4A20 ILE 26 HD13 0.08 -0.04 -0.20 -0.04 0.88 0.67 1ce4A20 ILE 27 H 0.01 0.54 -0.04 -0.55 8.25 8.21 1ce4A20 ILE 27 HA 0.01 0.03 0.37 -0.75 4.18 3.84 1ce4A20 ILE 27 HB 0.01 0.04 -0.10 -0.04 1.89 1.80 1ce4A20 ILE 27 HG12 0.01 -0.02 0.08 -0.04 1.49 1.52 1ce4A20 ILE 27 HG13 0.01 -0.02 -0.03 -0.04 1.21 1.14 1ce4A20 ILE 27 HG23 0.01 0.00 -0.07 -0.04 0.93 0.83 1ce4A20 ILE 27 HD13 0.01 -0.02 -0.09 -0.04 0.88 0.74 1ce4A20 GLY 28 H 0.01 0.20 -0.47 -0.55 8.43 7.62 1ce4A20 GLY 28 HA2 0.02 -0.04 0.37 -0.51 4.01 3.85 1ce4A20 GLY 28 HA3 0.01 0.25 0.40 -0.51 4.01 4.16 1ce4A20 ASP 29 H 0.01 0.73 -0.06 -0.55 8.40 8.54 1ce4A20 ASP 29 HA 0.01 -0.01 0.37 -0.75 4.63 4.24 1ce4A20 ASP 29 HB2 -0.00 0.14 0.14 -0.04 2.71 2.95 1ce4A20 ASP 29 HB3 -0.03 0.03 0.04 -0.04 2.70 2.70 1ce4A20 ILE 30 H -0.00 0.58 -0.09 -0.55 8.25 8.19 1ce4A20 ILE 30 HA -0.01 -0.02 0.45 -0.75 4.18 3.84 1ce4A20 ILE 30 HB 0.02 0.06 0.26 -0.04 1.89 2.19 1ce4A20 ILE 30 HG12 -0.02 0.11 0.09 -0.04 1.49 1.62 1ce4A20 ILE 30 HG13 -0.00 -0.10 -0.04 -0.04 1.21 1.03 1ce4A20 ILE 30 HG23 0.10 -0.02 -0.08 -0.04 0.93 0.88 1ce4A20 ILE 30 HD13 -0.02 -0.02 0.01 -0.04 0.88 0.81 1ce4A20 ARG 31 H 0.06 0.74 -0.10 -0.55 8.46 8.60 1ce4A20 ARG 31 HA 0.21 -0.02 0.38 -0.75 4.34 4.15 1ce4A20 ARG 31 HB2 0.04 0.11 0.13 -0.04 1.90 2.13 1ce4A20 ARG 31 HB3 0.04 -0.05 0.04 -0.04 1.80 1.79 1ce4A20 ARG 31 HG2 0.03 0.18 0.02 -0.04 1.67 1.87 1ce4A20 ARG 31 HG3 0.01 -0.07 -0.03 -0.04 1.67 1.54 1ce4A20 ARG 31 HD2 -0.03 -0.01 0.00 -0.04 3.22 3.14 1ce4A20 ARG 31 HD3 0.04 -0.01 -0.07 -0.04 3.22 3.13 1ce4A20 GLN 32 H 0.05 0.68 -0.05 -0.55 8.47 8.60 1ce4A20 GLN 32 HA 0.04 0.08 0.35 -0.75 4.36 4.08 1ce4A20 GLN 32 HB2 0.02 0.10 0.02 -0.04 2.15 2.25 1ce4A20 GLN 32 HB3 0.01 -0.09 -0.37 -0.04 2.02 1.54 1ce4A20 GLN 32 HG2 0.02 0.11 -0.11 -0.04 2.40 2.37 1ce4A20 GLN 32 HG3 0.02 -0.05 -0.05 -0.04 2.39 2.28 1ce4A20 GLN 32 HE21 0.01 0.68 -0.03 -0.04 6.97 7.60 1ce4A20 GLN 32 HE22 0.01 -0.14 -0.00 -0.04 7.69 7.52 1ce4A20 ALA 33 H -0.00 0.53 -0.40 -0.55 8.40 7.99 1ce4A20 ALA 33 HA -0.06 -0.04 0.61 -0.75 4.34 4.10 1ce4A20 ALA 33 HB3 -0.14 0.02 0.13 -0.04 1.41 1.37 1ce4A20 HIS 34 H 0.07 0.42 -0.45 -0.55 8.41 7.90 1ce4A20 HIS 34 HA -0.00 0.04 0.38 -0.75 4.63 4.30 1ce4A20 HIS 34 HB2 -0.00 0.15 0.18 -0.04 3.26 3.55 1ce4A20 HIS 34 HB3 -0.00 -0.07 0.20 -0.04 3.20 3.28 1ce4A20 HIS 34 HD2 -0.01 0.20 0.19 -0.04 6.97 7.31 1ce4A20 HIS 34 HE1 -0.01 -0.06 -0.03 -0.04 7.75 7.61 1ce4A20 CYS 35 H -0.02 0.42 -0.76 -0.55 8.50 7.59 1ce4A20 CYS 35 HA 0.02 0.12 0.09 -0.75 4.58 4.07 1ce4A20 CYS 35 HB2 -0.01 0.09 0.00 -0.04 2.97 3.01 1ce4A20 CYS 35 HB3 -0.01 -0.03 0.06 -0.04 2.97 2.95