============================================================================= 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 -5.700 -3.656 5.717 -99.200 -91.000 HIS 27 0.900 1.929 -8.632 -0.502 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ck5A12 CYS 1 HA -0.00 -0.17 0.15 -0.75 4.58 3.80 2ck5A12 CYS 1 HB2 -0.01 -0.02 -0.33 -0.04 2.97 2.57 2ck5A12 CYS 1 HB3 -0.01 0.12 -0.30 -0.04 2.97 2.74 2ck5A12 LYS 2 H -0.00 0.10 0.05 -0.55 8.42 8.01 2ck5A12 LYS 2 HA -0.01 0.27 0.64 -0.75 4.32 4.47 2ck5A12 LYS 2 HB2 -0.00 0.01 0.03 -0.04 1.87 1.86 2ck5A12 LYS 2 HB3 -0.00 0.08 0.04 -0.04 1.79 1.87 2ck5A12 LYS 2 HG2 -0.00 -0.07 0.11 -0.04 1.46 1.46 2ck5A12 LYS 2 HG3 -0.00 -0.03 -0.10 -0.04 1.46 1.28 2ck5A12 LYS 2 HD2 -0.00 0.01 -0.01 -0.04 1.69 1.64 2ck5A12 LYS 2 HD3 -0.00 0.05 0.00 -0.04 1.68 1.69 2ck5A12 LYS 2 HE2 0.00 -0.00 0.01 -0.04 2.99 2.96 2ck5A12 LYS 2 HE3 0.00 -0.04 -0.01 -0.04 2.99 2.90 2ck5A12 ILE 3 H -0.00 0.07 0.01 -0.55 8.25 7.78 2ck5A12 ILE 3 HA 0.00 0.24 0.80 -0.75 4.18 4.47 2ck5A12 ILE 3 HB 0.01 -0.10 -0.01 -0.04 1.89 1.74 2ck5A12 ILE 3 HG12 0.00 -0.02 -0.06 -0.04 1.49 1.38 2ck5A12 ILE 3 HG13 0.00 -0.08 0.04 -0.04 1.21 1.13 2ck5A12 ILE 3 HG23 0.00 0.05 -0.06 -0.04 0.93 0.88 2ck5A12 ILE 3 HD13 0.00 0.04 -0.02 -0.04 0.88 0.86 2ck5A12 SER 4 H 0.01 0.26 0.20 -0.55 8.46 8.38 2ck5A12 SER 4 HA 0.01 -0.29 0.53 -0.75 4.49 3.99 2ck5A12 SER 4 HB2 0.02 0.22 0.26 -0.04 3.95 4.40 2ck5A12 SER 4 HB3 0.02 0.00 0.17 -0.04 3.93 4.08 2ck5A12 ARG 5 H 0.01 0.11 -0.34 -0.55 8.46 7.68 2ck5A12 ARG 5 HA 0.02 0.06 0.26 -0.75 4.34 3.93 2ck5A12 ARG 5 HB2 0.01 0.05 0.08 -0.04 1.90 2.00 2ck5A12 ARG 5 HB3 0.01 0.03 0.10 -0.04 1.80 1.89 2ck5A12 ARG 5 HG2 0.01 -0.10 -0.03 -0.04 1.67 1.50 2ck5A12 ARG 5 HG3 0.01 0.08 -0.11 -0.04 1.67 1.60 2ck5A12 ARG 5 HD2 0.01 0.01 0.00 -0.04 3.22 3.20 2ck5A12 ARG 5 HD3 0.01 0.02 -0.02 -0.04 3.22 3.18 2ck5A12 GLN 6 H 0.01 0.53 -0.31 -0.55 8.47 8.15 2ck5A12 GLN 6 HA 0.01 0.07 0.27 -0.75 4.36 3.95 2ck5A12 GLN 6 HB2 0.00 0.05 0.02 -0.04 2.15 2.18 2ck5A12 GLN 6 HB3 0.00 0.09 0.15 -0.04 2.02 2.23 2ck5A12 GLN 6 HG2 0.00 -0.06 0.08 -0.04 2.40 2.38 2ck5A12 GLN 6 HG3 0.00 -0.35 0.14 -0.04 2.39 2.14 2ck5A12 GLN 6 HE21 -0.00 -0.05 0.05 -0.04 6.97 6.92 2ck5A12 GLN 6 HE22 0.00 0.05 0.01 -0.04 7.69 7.72 2ck5A12 CYS 7 H 0.01 0.27 -0.38 -0.55 8.50 7.85 2ck5A12 CYS 7 HA 0.01 0.17 0.68 -0.75 4.58 4.68 2ck5A12 CYS 7 HB2 0.01 0.06 -0.14 -0.04 2.97 2.86 2ck5A12 CYS 7 HB3 0.02 -0.08 -0.06 -0.04 2.97 2.81 2ck5A12 LEU 8 H 0.02 0.09 -0.03 -0.55 8.37 7.90 2ck5A12 LEU 8 HA 0.04 -0.00 0.42 -0.75 4.35 4.05 2ck5A12 LEU 8 HB2 0.04 0.01 0.03 -0.04 1.64 1.67 2ck5A12 LEU 8 HB3 0.02 0.07 0.19 -0.04 1.64 1.89 2ck5A12 LEU 8 HG 0.02 0.03 -0.16 -0.04 1.64 1.50 2ck5A12 LEU 8 HD13 0.07 -0.01 -0.01 -0.04 0.93 0.94 2ck5A12 LEU 8 HD23 0.03 -0.00 -0.03 -0.04 0.89 0.85 2ck5A12 LYS 9 H 0.01 0.31 -0.06 -0.55 8.42 8.13 2ck5A12 LYS 9 HA 0.00 0.08 0.62 -0.75 4.32 4.27 2ck5A12 LYS 9 HB2 0.00 0.08 -0.02 -0.04 1.87 1.89 2ck5A12 LYS 9 HB3 0.00 0.01 0.04 -0.04 1.79 1.80 2ck5A12 LYS 9 HG2 0.01 0.17 0.16 -0.04 1.46 1.75 2ck5A12 LYS 9 HG3 0.01 -0.00 0.03 -0.04 1.46 1.45 2ck5A12 LYS 9 HD2 0.01 -0.10 -0.16 -0.04 1.69 1.39 2ck5A12 LYS 9 HD3 0.01 -0.01 0.05 -0.04 1.68 1.69 2ck5A12 LYS 9 HE2 0.00 0.03 -0.01 -0.04 2.99 2.97 2ck5A12 LYS 9 HE3 0.01 -0.00 -0.03 -0.04 2.99 2.92 2ck5A12 PRO 10 HA 0.00 0.06 0.25 -0.51 4.44 4.25 2ck5A12 PRO 10 HB2 0.01 0.04 0.00 -0.04 2.28 2.29 2ck5A12 PRO 10 HB3 0.00 0.03 0.06 -0.04 2.02 2.08 2ck5A12 PRO 10 HG2 0.00 0.50 0.05 -0.04 2.03 2.54 2ck5A12 PRO 10 HG3 0.00 -0.00 0.02 -0.04 2.03 2.01 2ck5A12 PRO 10 HD2 0.01 -0.15 -0.47 -0.04 3.68 3.03 2ck5A12 PRO 10 HD3 0.01 0.08 0.03 -0.04 3.65 3.72 2ck5A12 CYS 11 H 0.01 0.41 -0.46 -0.55 8.50 7.91 2ck5A12 CYS 11 HA 0.01 0.21 0.76 -0.75 4.58 4.80 2ck5A12 CYS 11 HB2 0.03 0.28 0.12 -0.04 2.97 3.36 2ck5A12 CYS 11 HB3 0.03 -0.06 -0.11 -0.04 2.97 2.78 2ck5A12 LYS 12 H 0.01 0.29 -0.08 -0.55 8.42 8.09 2ck5A12 LYS 12 HA -0.02 -0.03 -0.06 -0.75 4.32 3.46 2ck5A12 LYS 12 HB2 0.03 -0.24 -0.30 -0.04 1.87 1.31 2ck5A12 LYS 12 HB3 0.01 0.33 0.17 -0.04 1.79 2.25 2ck5A12 LYS 12 HG2 -0.11 0.34 -0.39 -0.04 1.46 1.26 2ck5A12 LYS 12 HG3 -0.09 -0.09 -0.25 -0.04 1.46 0.99 2ck5A12 LYS 12 HD2 -0.03 -0.12 -0.09 -0.04 1.69 1.41 2ck5A12 LYS 12 HD3 -0.05 0.04 -0.51 -0.04 1.68 1.12 2ck5A12 LYS 12 HE2 -0.08 -0.10 -0.04 -0.04 2.99 2.74 2ck5A12 LYS 12 HE3 -0.14 0.07 0.00 -0.04 2.99 2.88 2ck5A12 ASP 13 H -0.00 0.37 0.09 -0.55 8.40 8.31 2ck5A12 ASP 13 HA -0.02 0.05 0.51 -0.75 4.63 4.42 2ck5A12 ASP 13 HB2 -0.01 -0.09 0.15 -0.04 2.71 2.73 2ck5A12 ASP 13 HB3 -0.00 0.34 0.21 -0.04 2.70 3.20 2ck5A12 ALA 14 H -0.01 0.13 -0.83 -0.55 8.40 7.15 2ck5A12 ALA 14 HA -0.01 0.07 0.46 -0.75 4.34 4.11 2ck5A12 ALA 14 HB3 -0.00 0.01 0.05 -0.04 1.41 1.43 2ck5A12 GLY 15 H -0.02 0.34 -0.63 -0.55 8.43 7.58 2ck5A12 GLY 15 HA2 -0.01 0.16 0.88 -0.51 4.01 4.53 2ck5A12 GLY 15 HA3 -0.02 -0.03 0.22 -0.51 4.01 3.67 2ck5A12 MET 16 H -0.02 0.40 0.03 -0.55 8.47 8.34 2ck5A12 MET 16 HA -0.01 -0.07 0.69 -0.75 4.52 4.37 2ck5A12 MET 16 HB2 0.01 -0.12 -0.65 -0.04 2.15 1.35 2ck5A12 MET 16 HB3 0.02 -0.02 -0.34 -0.04 2.03 1.65 2ck5A12 MET 16 HG2 0.01 0.29 -0.23 -0.04 2.63 2.66 2ck5A12 MET 16 HG3 0.02 -0.10 -0.25 -0.04 2.56 2.19 2ck5A12 MET 16 HE3 0.01 0.01 -0.08 -0.04 2.10 2.01 2ck5A12 ARG 17 H -0.03 0.72 0.23 -0.55 8.46 8.83 2ck5A12 ARG 17 HA -0.23 0.10 0.58 -0.75 4.34 4.04 2ck5A12 ARG 17 HB2 -0.08 -0.00 -0.02 -0.04 1.90 1.77 2ck5A12 ARG 17 HB3 -0.02 0.04 0.14 -0.04 1.80 1.93 2ck5A12 ARG 17 HG2 -0.74 -0.05 -0.16 -0.04 1.67 0.68 2ck5A12 ARG 17 HG3 -0.28 -0.01 0.04 -0.04 1.67 1.37 2ck5A12 ARG 17 HD2 0.05 -0.05 -0.01 -0.04 3.22 3.17 2ck5A12 ARG 17 HD3 -0.00 0.02 0.00 -0.04 3.22 3.19 2ck5A12 PHE 18 H 0.06 0.28 0.20 -0.55 8.34 8.33 2ck5A12 PHE 18 HA 0.01 0.17 0.67 -0.75 4.62 4.72 2ck5A12 PHE 18 HB2 0.02 -0.01 0.08 -0.04 3.15 3.20 2ck5A12 PHE 18 HB3 0.02 -0.08 0.10 -0.04 3.06 3.06 2ck5A12 PHE 18 HD2 0.01 -0.05 -0.00 -0.04 7.28 7.20 2ck5A12 PHE 18 HE2 0.00 -0.02 -0.02 -0.04 7.38 7.31 2ck5A12 PHE 18 HZ 0.00 -0.01 -0.01 -0.04 7.32 7.25 2ck5A12 GLY 19 H 0.19 0.13 -0.01 -0.55 8.43 8.20 2ck5A12 GLY 19 HA2 0.07 0.05 0.20 -0.51 4.01 3.82 2ck5A12 GLY 19 HA3 0.10 0.32 0.51 -0.51 4.01 4.43 2ck5A12 LYS 20 H 0.12 0.31 0.03 -0.55 8.42 8.33 2ck5A12 LYS 20 HA 0.05 0.10 0.56 -0.75 4.32 4.28 2ck5A12 LYS 20 HB2 0.07 0.03 0.12 -0.04 1.87 2.05 2ck5A12 LYS 20 HB3 0.04 0.03 0.01 -0.04 1.79 1.83 2ck5A12 LYS 20 HG2 0.08 -0.00 -0.03 -0.04 1.46 1.47 2ck5A12 LYS 20 HG3 0.10 -0.05 0.04 -0.04 1.46 1.51 2ck5A12 LYS 20 HD2 -0.06 0.03 0.01 -0.04 1.69 1.63 2ck5A12 LYS 20 HD3 0.00 -0.00 0.01 -0.04 1.68 1.65 2ck5A12 LYS 20 HE2 0.06 -0.01 0.00 -0.04 2.99 3.00 2ck5A12 LYS 20 HE3 -0.11 0.02 0.01 -0.04 2.99 2.88 2ck5A12 CYS 21 H 0.02 0.03 0.30 -0.55 8.50 8.30 2ck5A12 CYS 21 HA -0.04 0.36 1.00 -0.75 4.58 5.15 2ck5A12 CYS 21 HB2 -0.01 0.05 -0.35 -0.04 2.97 2.61 2ck5A12 CYS 21 HB3 -0.00 -0.09 -0.66 -0.04 2.97 2.18 2ck5A12 MET 22 H -0.04 0.77 0.19 -0.55 8.47 8.84 2ck5A12 MET 22 HA -0.00 0.07 0.68 -0.75 4.52 4.52 2ck5A12 MET 22 HB2 0.01 0.01 -0.11 -0.04 2.15 2.02 2ck5A12 MET 22 HB3 0.01 0.04 0.12 -0.04 2.03 2.15 2ck5A12 MET 22 HG2 0.01 0.01 0.00 -0.04 2.63 2.61 2ck5A12 MET 22 HG3 0.00 0.03 -0.11 -0.04 2.56 2.44 2ck5A12 MET 22 HE3 0.01 0.00 0.05 -0.04 2.10 2.12 2ck5A12 ASN 23 H -0.01 0.30 0.06 -0.55 8.53 8.34 2ck5A12 ASN 23 HA -0.01 0.04 0.41 -0.75 4.76 4.45 2ck5A12 ASN 23 HB2 -0.00 -0.05 -0.13 -0.04 2.88 2.66 2ck5A12 ASN 23 HB3 -0.01 0.23 -0.11 -0.04 2.79 2.86 2ck5A12 ASN 23 HD21 -0.01 0.03 -0.14 -0.04 7.03 6.86 2ck5A12 ASN 23 HD22 -0.01 -0.02 -0.05 -0.04 7.74 7.62 2ck5A12 GLY 24 H -0.02 0.10 -0.79 -0.55 8.43 7.16 2ck5A12 GLY 24 HA2 -0.02 0.05 0.54 -0.51 4.01 4.07 2ck5A12 GLY 24 HA3 -0.02 0.39 0.38 -0.51 4.01 4.25 2ck5A12 LYS 25 H -0.05 0.22 0.14 -0.55 8.42 8.18 2ck5A12 LYS 25 HA -0.07 0.24 0.96 -0.75 4.32 4.70 2ck5A12 LYS 25 HB2 -0.13 0.03 0.01 -0.04 1.87 1.74 2ck5A12 LYS 25 HB3 -0.06 0.03 -0.06 -0.04 1.79 1.65 2ck5A12 LYS 25 HG2 -0.07 0.07 0.16 -0.04 1.46 1.57 2ck5A12 LYS 25 HG3 -0.23 -0.05 -0.09 -0.04 1.46 1.06 2ck5A12 LYS 25 HD2 -0.04 -0.02 -0.02 -0.04 1.69 1.56 2ck5A12 LYS 25 HD3 -0.09 0.01 -0.05 -0.04 1.68 1.52 2ck5A12 LYS 25 HE2 -0.03 0.02 -0.05 -0.04 2.99 2.89 2ck5A12 LYS 25 HE3 -0.02 0.00 -0.02 -0.04 2.99 2.91 2ck5A12 CYS 26 H -0.09 0.25 0.09 -0.55 8.50 8.21 2ck5A12 CYS 26 HA -0.11 0.27 1.08 -0.75 4.58 5.07 2ck5A12 CYS 26 HB2 -0.00 0.03 -0.58 -0.04 2.97 2.38 2ck5A12 CYS 26 HB3 -0.02 -0.10 -0.39 -0.04 2.97 2.42 2ck5A12 HIS 27 H -0.02 0.64 0.14 -0.55 8.41 8.63 2ck5A12 HIS 27 HA 0.02 0.14 0.74 -0.75 4.63 4.77 2ck5A12 HIS 27 HB2 0.01 -0.05 0.17 -0.04 3.26 3.36 2ck5A12 HIS 27 HB3 0.02 0.02 -0.03 -0.04 3.20 3.17 2ck5A12 HIS 27 HD2 0.01 0.04 -0.06 -0.04 6.97 6.91 2ck5A12 HIS 27 HE1 -0.01 -0.01 -0.04 -0.04 7.75 7.65 2ck5A12 CYS 28 H 0.07 0.27 0.07 -0.55 8.50 8.36 2ck5A12 CYS 28 HA 0.09 0.34 1.04 -0.75 4.58 5.30 2ck5A12 CYS 28 HB2 0.04 0.01 0.14 -0.04 2.97 3.11 2ck5A12 CYS 28 HB3 0.04 0.01 -0.03 -0.04 2.97 2.95 2ck5A12 THR 29 H 0.12 0.64 0.22 -0.55 8.28 8.70 2ck5A12 THR 29 HA 0.06 0.22 0.83 -0.75 4.39 4.74 2ck5A12 THR 29 HB 0.10 0.07 0.06 -0.04 4.32 4.51 2ck5A12 THR 29 HG23 0.07 -0.00 -0.09 -0.04 1.22 1.15 2ck5A12 PRO 30 HA 0.01 0.05 0.32 -0.51 4.44 4.30 2ck5A12 PRO 30 HB2 0.01 -0.02 0.01 -0.04 2.28 2.24 2ck5A12 PRO 30 HB3 0.01 0.10 0.07 -0.04 2.02 2.16 2ck5A12 PRO 30 HG2 0.02 0.02 0.09 -0.04 2.03 2.11 2ck5A12 PRO 30 HG3 0.02 0.07 0.04 -0.04 2.03 2.12 2ck5A12 PRO 30 HD2 0.03 0.05 0.22 -0.04 3.68 3.94 2ck5A12 PRO 30 HD3 0.04 0.44 0.40 -0.04 3.65 4.49 2ck5A12 LYS 31 H -0.01 0.43 0.21 -0.55 8.42 8.49 2ck5A12 LYS 31 HA -0.02 0.17 0.68 -0.75 4.32 4.40 2ck5A12 LYS 31 HB2 -0.03 0.30 0.12 -0.04 1.87 2.21 2ck5A12 LYS 31 HB3 -0.03 -0.04 0.06 -0.04 1.79 1.75 2ck5A12 LYS 31 HG2 -0.06 -0.04 -0.02 -0.04 1.46 1.29 2ck5A12 LYS 31 HG3 -0.07 -0.08 -0.35 -0.04 1.46 0.92 2ck5A12 LYS 31 HD2 -0.06 0.14 -0.26 -0.04 1.69 1.47 2ck5A12 LYS 31 HD3 -0.05 -0.06 -0.05 -0.04 1.68 1.47 2ck5A12 LYS 31 HE2 -0.11 -0.08 -0.00 -0.04 2.99 2.75 2ck5A12 LYS 31 HE3 -0.17 0.05 0.02 -0.04 2.99 2.86