============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. PHE 18 1.000 -5.760 -3.200 5.652 -99.200 -91.000 HIS 27 0.900 0.919 -7.025 1.613 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ck5A13 CYS 1 HA -0.01 -0.18 0.16 -0.75 4.58 3.80 2ck5A13 CYS 1 HB2 -0.01 -0.02 -0.22 -0.04 2.97 2.67 2ck5A13 CYS 1 HB3 -0.01 0.07 -0.24 -0.04 2.97 2.75 2ck5A13 LYS 2 H -0.00 0.02 0.06 -0.55 8.42 7.93 2ck5A13 LYS 2 HA -0.00 0.27 0.07 -0.75 4.32 3.91 2ck5A13 LYS 2 HB2 -0.00 -0.00 0.10 -0.04 1.87 1.92 2ck5A13 LYS 2 HB3 -0.00 0.12 0.02 -0.04 1.79 1.89 2ck5A13 LYS 2 HG2 -0.00 -0.11 0.04 -0.04 1.46 1.34 2ck5A13 LYS 2 HG3 -0.00 -0.04 -0.14 -0.04 1.46 1.23 2ck5A13 LYS 2 HD2 -0.00 -0.03 -0.02 -0.04 1.69 1.60 2ck5A13 LYS 2 HD3 -0.00 0.02 -0.01 -0.04 1.68 1.65 2ck5A13 LYS 2 HE2 -0.00 0.09 -0.06 -0.04 2.99 2.98 2ck5A13 LYS 2 HE3 -0.00 -0.02 -0.06 -0.04 2.99 2.87 2ck5A13 ILE 3 H -0.01 -0.01 0.06 -0.55 8.25 7.75 2ck5A13 ILE 3 HA -0.01 0.24 0.85 -0.75 4.18 4.51 2ck5A13 ILE 3 HB -0.00 -0.06 0.02 -0.04 1.89 1.81 2ck5A13 ILE 3 HG12 -0.00 -0.04 0.04 -0.04 1.49 1.45 2ck5A13 ILE 3 HG13 -0.01 -0.12 0.06 -0.04 1.21 1.11 2ck5A13 ILE 3 HG23 -0.00 0.04 -0.09 -0.04 0.93 0.84 2ck5A13 ILE 3 HD13 -0.00 0.04 -0.01 -0.04 0.88 0.87 2ck5A13 SER 4 H -0.01 0.26 0.19 -0.55 8.46 8.36 2ck5A13 SER 4 HA -0.04 -0.27 0.54 -0.75 4.49 3.96 2ck5A13 SER 4 HB2 -0.01 -0.01 0.18 -0.04 3.95 4.07 2ck5A13 SER 4 HB3 -0.02 -0.03 0.17 -0.04 3.93 4.00 2ck5A13 ARG 5 H -0.01 0.09 -0.37 -0.55 8.46 7.63 2ck5A13 ARG 5 HA -0.00 0.06 0.23 -0.75 4.34 3.87 2ck5A13 ARG 5 HB2 -0.00 0.05 0.10 -0.04 1.90 2.00 2ck5A13 ARG 5 HB3 0.00 0.01 0.09 -0.04 1.80 1.86 2ck5A13 ARG 5 HG2 -0.00 -0.08 -0.02 -0.04 1.67 1.52 2ck5A13 ARG 5 HG3 -0.00 0.07 -0.20 -0.04 1.67 1.49 2ck5A13 ARG 5 HD2 -0.00 -0.01 -0.00 -0.04 3.22 3.16 2ck5A13 ARG 5 HD3 -0.00 0.04 -0.03 -0.04 3.22 3.19 2ck5A13 GLN 6 H -0.01 0.47 -0.18 -0.55 8.47 8.20 2ck5A13 GLN 6 HA -0.01 0.08 0.31 -0.75 4.36 3.98 2ck5A13 GLN 6 HB2 -0.01 0.01 0.06 -0.04 2.15 2.17 2ck5A13 GLN 6 HB3 -0.01 0.11 0.12 -0.04 2.02 2.20 2ck5A13 GLN 6 HG2 -0.00 0.04 0.03 -0.04 2.40 2.42 2ck5A13 GLN 6 HG3 -0.01 -0.08 0.08 -0.04 2.39 2.34 2ck5A13 GLN 6 HE21 -0.00 0.03 0.02 -0.04 6.97 6.98 2ck5A13 GLN 6 HE22 -0.00 0.04 0.00 -0.04 7.69 7.69 2ck5A13 CYS 7 H -0.02 0.24 -0.31 -0.55 8.50 7.87 2ck5A13 CYS 7 HA -0.01 0.17 0.81 -0.75 4.58 4.79 2ck5A13 CYS 7 HB2 -0.04 0.07 -0.13 -0.04 2.97 2.83 2ck5A13 CYS 7 HB3 -0.02 -0.06 -0.06 -0.04 2.97 2.79 2ck5A13 LEU 8 H -0.01 0.03 -0.08 -0.55 8.37 7.76 2ck5A13 LEU 8 HA 0.01 -0.01 0.23 -0.75 4.35 3.82 2ck5A13 LEU 8 HB2 0.01 0.03 -0.03 -0.04 1.64 1.61 2ck5A13 LEU 8 HB3 0.00 0.00 0.21 -0.04 1.64 1.82 2ck5A13 LEU 8 HG 0.01 0.05 -0.27 -0.04 1.64 1.40 2ck5A13 LEU 8 HD13 0.08 -0.02 -0.06 -0.04 0.93 0.89 2ck5A13 LEU 8 HD23 0.02 -0.01 -0.04 -0.04 0.89 0.82 2ck5A13 LYS 9 H -0.00 0.30 0.01 -0.55 8.42 8.18 2ck5A13 LYS 9 HA -0.01 0.11 0.41 -0.75 4.32 4.07 2ck5A13 LYS 9 HB2 -0.01 0.00 0.04 -0.04 1.87 1.87 2ck5A13 LYS 9 HB3 -0.00 -0.03 0.10 -0.04 1.79 1.82 2ck5A13 LYS 9 HG2 -0.01 -0.03 -0.02 -0.04 1.46 1.37 2ck5A13 LYS 9 HG3 -0.01 0.09 -0.07 -0.04 1.46 1.43 2ck5A13 LYS 9 HD2 -0.01 -0.00 -0.45 -0.04 1.69 1.18 2ck5A13 LYS 9 HD3 -0.01 -0.02 -0.08 -0.04 1.68 1.54 2ck5A13 LYS 9 HE2 -0.01 0.00 -0.07 -0.04 2.99 2.87 2ck5A13 LYS 9 HE3 -0.01 -0.02 -0.05 -0.04 2.99 2.87 2ck5A13 PRO 10 HA -0.01 0.07 0.35 -0.51 4.44 4.34 2ck5A13 PRO 10 HB2 -0.00 0.06 -0.01 -0.04 2.28 2.29 2ck5A13 PRO 10 HB3 -0.00 0.02 0.04 -0.04 2.02 2.04 2ck5A13 PRO 10 HG2 -0.01 0.47 -0.04 -0.04 2.03 2.42 2ck5A13 PRO 10 HG3 -0.01 -0.01 -0.00 -0.04 2.03 1.97 2ck5A13 PRO 10 HD2 -0.01 -0.05 -0.73 -0.04 3.68 2.85 2ck5A13 PRO 10 HD3 -0.01 0.05 0.03 -0.04 3.65 3.68 2ck5A13 CYS 11 H -0.01 0.50 -0.33 -0.55 8.50 8.11 2ck5A13 CYS 11 HA -0.00 0.05 0.36 -0.75 4.58 4.23 2ck5A13 CYS 11 HB2 0.00 0.34 0.09 -0.04 2.97 3.36 2ck5A13 CYS 11 HB3 0.01 -0.05 -0.08 -0.04 2.97 2.81 2ck5A13 LYS 12 H -0.02 0.37 -0.28 -0.55 8.42 7.95 2ck5A13 LYS 12 HA -0.04 0.42 0.41 -0.75 4.32 4.36 2ck5A13 LYS 12 HB2 -0.05 -0.01 0.04 -0.04 1.87 1.81 2ck5A13 LYS 12 HB3 -0.08 0.01 0.04 -0.04 1.79 1.71 2ck5A13 LYS 12 HG2 -0.11 -0.02 -0.65 -0.04 1.46 0.64 2ck5A13 LYS 12 HG3 -0.03 0.13 -0.12 -0.04 1.46 1.40 2ck5A13 LYS 12 HD2 -0.10 -0.17 -0.06 -0.04 1.69 1.33 2ck5A13 LYS 12 HD3 -0.06 -0.04 -0.08 -0.04 1.68 1.46 2ck5A13 LYS 12 HE2 -0.12 -0.03 -0.01 -0.04 2.99 2.78 2ck5A13 LYS 12 HE3 -0.31 0.31 0.06 -0.04 2.99 3.02 2ck5A13 ASP 13 H -0.02 0.36 -0.37 -0.55 8.40 7.82 2ck5A13 ASP 13 HA -0.02 0.04 0.48 -0.75 4.63 4.37 2ck5A13 ASP 13 HB2 -0.01 -0.03 0.09 -0.04 2.71 2.72 2ck5A13 ASP 13 HB3 -0.01 0.13 0.12 -0.04 2.70 2.90 2ck5A13 ALA 14 H -0.01 0.26 -0.48 -0.55 8.40 7.62 2ck5A13 ALA 14 HA -0.01 0.07 0.52 -0.75 4.34 4.17 2ck5A13 ALA 14 HB3 -0.00 0.01 0.11 -0.04 1.41 1.48 2ck5A13 GLY 15 H -0.01 0.23 -0.29 -0.55 8.43 7.81 2ck5A13 GLY 15 HA2 -0.01 0.14 0.90 -0.51 4.01 4.53 2ck5A13 GLY 15 HA3 -0.01 0.03 0.23 -0.51 4.01 3.74 2ck5A13 MET 16 H -0.01 0.46 0.16 -0.55 8.47 8.53 2ck5A13 MET 16 HA 0.01 -0.09 0.67 -0.75 4.52 4.35 2ck5A13 MET 16 HB2 0.00 -0.11 -0.57 -0.04 2.15 1.43 2ck5A13 MET 16 HB3 0.04 0.07 -0.24 -0.04 2.03 1.85 2ck5A13 MET 16 HG2 0.01 0.08 -0.11 -0.04 2.63 2.56 2ck5A13 MET 16 HG3 0.02 -0.05 -0.11 -0.04 2.56 2.38 2ck5A13 MET 16 HE3 0.02 -0.00 -0.06 -0.04 2.10 2.01 2ck5A13 ARG 17 H 0.01 0.64 0.25 -0.55 8.46 8.81 2ck5A13 ARG 17 HA -0.17 0.12 0.72 -0.75 4.34 4.25 2ck5A13 ARG 17 HB2 -0.03 -0.05 0.02 -0.04 1.90 1.79 2ck5A13 ARG 17 HB3 0.06 0.11 0.03 -0.04 1.80 1.97 2ck5A13 ARG 17 HG2 -0.57 -0.05 -0.14 -0.04 1.67 0.87 2ck5A13 ARG 17 HG3 -0.22 -0.02 0.06 -0.04 1.67 1.45 2ck5A13 ARG 17 HD2 0.11 -0.06 -0.01 -0.04 3.22 3.21 2ck5A13 ARG 17 HD3 0.03 0.03 0.01 -0.04 3.22 3.24 2ck5A13 PHE 18 H 0.11 0.30 0.13 -0.55 8.34 8.32 2ck5A13 PHE 18 HA 0.01 0.20 0.62 -0.75 4.62 4.70 2ck5A13 PHE 18 HB2 0.06 -0.02 0.05 -0.04 3.15 3.20 2ck5A13 PHE 18 HB3 0.04 -0.12 0.15 -0.04 3.06 3.09 2ck5A13 PHE 18 HD2 0.02 -0.05 -0.04 -0.04 7.28 7.17 2ck5A13 PHE 18 HE2 0.02 -0.02 -0.02 -0.04 7.38 7.32 2ck5A13 PHE 18 HZ 0.01 -0.02 -0.01 -0.04 7.32 7.26 2ck5A13 GLY 19 H 0.19 0.09 0.03 -0.55 8.43 8.19 2ck5A13 GLY 19 HA2 0.02 0.17 0.18 -0.51 4.01 3.86 2ck5A13 GLY 19 HA3 0.02 0.21 0.24 -0.51 4.01 3.96 2ck5A13 LYS 20 H -0.23 0.29 0.12 -0.55 8.42 8.04 2ck5A13 LYS 20 HA -0.09 0.07 0.53 -0.75 4.32 4.07 2ck5A13 LYS 20 HB2 -0.07 -0.01 0.12 -0.04 1.87 1.86 2ck5A13 LYS 20 HB3 -0.61 0.02 0.12 -0.04 1.79 1.28 2ck5A13 LYS 20 HG2 -0.09 0.07 -0.14 -0.04 1.46 1.27 2ck5A13 LYS 20 HG3 -0.03 -0.04 0.05 -0.04 1.46 1.41 2ck5A13 LYS 20 HD2 0.04 0.01 0.00 -0.04 1.69 1.71 2ck5A13 LYS 20 HD3 0.10 0.01 -0.06 -0.04 1.68 1.69 2ck5A13 LYS 20 HE2 0.03 0.02 -0.02 -0.04 2.99 2.98 2ck5A13 LYS 20 HE3 0.01 0.02 -0.03 -0.04 2.99 2.94 2ck5A13 CYS 21 H -0.08 0.03 0.31 -0.55 8.50 8.21 2ck5A13 CYS 21 HA -0.09 0.34 0.99 -0.75 4.58 5.05 2ck5A13 CYS 21 HB2 -0.05 0.05 -0.32 -0.04 2.97 2.62 2ck5A13 CYS 21 HB3 -0.03 -0.11 -0.70 -0.04 2.97 2.08 2ck5A13 MET 22 H -0.02 0.80 0.13 -0.55 8.47 8.84 2ck5A13 MET 22 HA -0.01 0.08 0.63 -0.75 4.52 4.48 2ck5A13 MET 22 HB2 0.01 0.00 -0.17 -0.04 2.15 1.96 2ck5A13 MET 22 HB3 0.02 0.02 0.10 -0.04 2.03 2.13 2ck5A13 MET 22 HG2 0.01 -0.01 0.11 -0.04 2.63 2.70 2ck5A13 MET 22 HG3 0.02 -0.00 0.01 -0.04 2.56 2.54 2ck5A13 MET 22 HE3 0.01 0.00 0.00 -0.04 2.10 2.07 2ck5A13 ASN 23 H -0.00 0.37 0.06 -0.55 8.53 8.42 2ck5A13 ASN 23 HA 0.00 0.04 0.45 -0.75 4.76 4.51 2ck5A13 ASN 23 HB2 0.01 -0.06 -0.22 -0.04 2.88 2.57 2ck5A13 ASN 23 HB3 0.01 0.10 0.20 -0.04 2.79 3.06 2ck5A13 ASN 23 HD21 0.00 -0.00 0.01 -0.04 7.03 7.00 2ck5A13 ASN 23 HD22 0.01 -0.01 -0.01 -0.04 7.74 7.68 2ck5A13 GLY 24 H 0.00 0.45 -0.23 -0.55 8.43 8.11 2ck5A13 GLY 24 HA2 0.00 -0.02 0.31 -0.51 4.01 3.79 2ck5A13 GLY 24 HA3 -0.00 0.47 0.60 -0.51 4.01 4.57 2ck5A13 LYS 25 H 0.01 0.17 0.21 -0.55 8.42 8.25 2ck5A13 LYS 25 HA 0.01 0.23 0.90 -0.75 4.32 4.70 2ck5A13 LYS 25 HB2 0.03 0.04 -0.00 -0.04 1.87 1.89 2ck5A13 LYS 25 HB3 0.02 0.02 0.02 -0.04 1.79 1.81 2ck5A13 LYS 25 HG2 0.02 0.02 0.17 -0.04 1.46 1.63 2ck5A13 LYS 25 HG3 0.04 -0.06 0.03 -0.04 1.46 1.43 2ck5A13 LYS 25 HD2 0.04 0.01 -0.06 -0.04 1.69 1.64 2ck5A13 LYS 25 HD3 0.02 0.01 -0.00 -0.04 1.68 1.67 2ck5A13 LYS 25 HE2 0.03 0.00 0.01 -0.04 2.99 2.99 2ck5A13 LYS 25 HE3 0.05 -0.03 -0.01 -0.04 2.99 2.96 2ck5A13 CYS 26 H 0.00 0.26 0.11 -0.55 8.50 8.32 2ck5A13 CYS 26 HA -0.10 0.27 1.00 -0.75 4.58 5.00 2ck5A13 CYS 26 HB2 -0.07 0.03 -0.54 -0.04 2.97 2.35 2ck5A13 CYS 26 HB3 -0.05 -0.09 -0.35 -0.04 2.97 2.44 2ck5A13 HIS 27 H -0.35 0.55 0.11 -0.55 8.41 8.16 2ck5A13 HIS 27 HA 0.02 0.16 0.85 -0.75 4.63 4.91 2ck5A13 HIS 27 HB2 0.01 0.02 -0.03 -0.04 3.26 3.23 2ck5A13 HIS 27 HB3 0.00 0.01 0.01 -0.04 3.20 3.19 2ck5A13 HIS 27 HD2 0.00 -0.05 0.05 -0.04 6.97 6.93 2ck5A13 HIS 27 HE1 -0.02 -0.01 -0.03 -0.04 7.75 7.65 2ck5A13 CYS 28 H 0.07 0.30 0.03 -0.55 8.50 8.35 2ck5A13 CYS 28 HA 0.08 0.21 0.88 -0.75 4.58 5.01 2ck5A13 CYS 28 HB2 0.03 -0.01 0.15 -0.04 2.97 3.11 2ck5A13 CYS 28 HB3 0.03 0.04 0.03 -0.04 2.97 3.03 2ck5A13 THR 29 H 0.16 0.20 -0.04 -0.55 8.28 8.05 2ck5A13 THR 29 HA 0.08 0.21 0.75 -0.75 4.39 4.67 2ck5A13 THR 29 HB 0.12 0.13 0.01 -0.04 4.32 4.53 2ck5A13 THR 29 HG23 0.08 -0.00 -0.11 -0.04 1.22 1.15 2ck5A13 PRO 30 HA 0.02 0.04 0.42 -0.51 4.44 4.41 2ck5A13 PRO 30 HB2 0.02 0.02 0.03 -0.04 2.28 2.31 2ck5A13 PRO 30 HB3 0.02 0.06 0.06 -0.04 2.02 2.12 2ck5A13 PRO 30 HG2 0.02 0.02 0.09 -0.04 2.03 2.11 2ck5A13 PRO 30 HG3 0.03 0.06 0.04 -0.04 2.03 2.12 2ck5A13 PRO 30 HD2 0.04 0.06 0.23 -0.04 3.68 3.97 2ck5A13 PRO 30 HD3 0.05 0.44 0.41 -0.04 3.65 4.50 2ck5A13 LYS 31 H 0.00 0.58 0.29 -0.55 8.42 8.75 2ck5A13 LYS 31 HA 0.01 0.06 0.21 -0.75 4.32 3.84 2ck5A13 LYS 31 HB2 -0.03 0.07 -0.14 -0.04 1.87 1.73 2ck5A13 LYS 31 HB3 -0.01 0.06 0.10 -0.04 1.79 1.90 2ck5A13 LYS 31 HG2 -0.01 -0.03 0.04 -0.04 1.46 1.41 2ck5A13 LYS 31 HG3 -0.02 -0.03 0.03 -0.04 1.46 1.39 2ck5A13 LYS 31 HD2 -0.02 0.02 -0.01 -0.04 1.69 1.63 2ck5A13 LYS 31 HD3 -0.03 -0.05 -0.00 -0.04 1.68 1.56 2ck5A13 LYS 31 HE2 -0.07 -0.05 -0.01 -0.04 2.99 2.81 2ck5A13 LYS 31 HE3 -0.05 0.09 -0.21 -0.04 2.99 2.78