============================================================================= 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 -5.790 -3.299 6.199 -99.200 -91.000 HIS 27 0.900 1.818 -9.040 -1.180 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ck5A2 CYS 1 HA -0.00 -0.16 0.17 -0.75 4.58 3.83 2ck5A2 CYS 1 HB2 -0.00 -0.04 -0.25 -0.04 2.97 2.64 2ck5A2 CYS 1 HB3 -0.00 0.12 -0.25 -0.04 2.97 2.80 2ck5A2 LYS 2 H -0.00 0.06 0.08 -0.55 8.42 8.00 2ck5A2 LYS 2 HA -0.00 0.67 0.72 -0.75 4.32 4.95 2ck5A2 LYS 2 HB2 -0.00 -0.01 0.17 -0.04 1.87 1.99 2ck5A2 LYS 2 HB3 -0.00 0.06 0.06 -0.04 1.79 1.87 2ck5A2 LYS 2 HG2 -0.00 -0.10 0.05 -0.04 1.46 1.37 2ck5A2 LYS 2 HG3 0.00 -0.05 -0.18 -0.04 1.46 1.19 2ck5A2 LYS 2 HD2 -0.00 0.01 0.00 -0.04 1.69 1.66 2ck5A2 LYS 2 HD3 -0.00 0.04 -0.00 -0.04 1.68 1.68 2ck5A2 LYS 2 HE2 0.00 0.02 -0.01 -0.04 2.99 2.97 2ck5A2 LYS 2 HE3 0.00 -0.03 -0.01 -0.04 2.99 2.91 2ck5A2 ILE 3 H 0.00 0.07 0.00 -0.55 8.25 7.77 2ck5A2 ILE 3 HA 0.00 0.24 0.81 -0.75 4.18 4.47 2ck5A2 ILE 3 HB 0.01 -0.10 -0.01 -0.04 1.89 1.74 2ck5A2 ILE 3 HG12 0.00 -0.02 -0.10 -0.04 1.49 1.34 2ck5A2 ILE 3 HG13 0.00 -0.11 0.05 -0.04 1.21 1.11 2ck5A2 ILE 3 HG23 0.00 0.05 -0.05 -0.04 0.93 0.89 2ck5A2 ILE 3 HD13 0.00 0.04 -0.02 -0.04 0.88 0.86 2ck5A2 SER 4 H 0.01 0.26 0.23 -0.55 8.46 8.41 2ck5A2 SER 4 HA 0.02 -0.52 0.54 -0.75 4.49 3.78 2ck5A2 SER 4 HB2 0.02 -0.00 0.19 -0.04 3.95 4.11 2ck5A2 SER 4 HB3 0.03 0.01 0.17 -0.04 3.93 4.10 2ck5A2 ARG 5 H 0.01 0.10 -0.31 -0.55 8.46 7.71 2ck5A2 ARG 5 HA 0.02 0.07 0.25 -0.75 4.34 3.92 2ck5A2 ARG 5 HB2 0.01 0.06 0.07 -0.04 1.90 2.00 2ck5A2 ARG 5 HB3 0.01 0.03 0.10 -0.04 1.80 1.90 2ck5A2 ARG 5 HG2 0.01 -0.11 -0.01 -0.04 1.67 1.51 2ck5A2 ARG 5 HG3 0.01 0.07 -0.08 -0.04 1.67 1.63 2ck5A2 ARG 5 HD2 0.01 0.01 0.01 -0.04 3.22 3.21 2ck5A2 ARG 5 HD3 0.01 0.02 -0.01 -0.04 3.22 3.19 2ck5A2 GLN 6 H 0.01 0.42 -0.17 -0.55 8.47 8.18 2ck5A2 GLN 6 HA 0.01 0.09 0.28 -0.75 4.36 3.98 2ck5A2 GLN 6 HB2 0.00 -0.01 0.07 -0.04 2.15 2.18 2ck5A2 GLN 6 HB3 0.00 0.11 0.13 -0.04 2.02 2.23 2ck5A2 GLN 6 HG2 0.00 0.05 0.02 -0.04 2.40 2.43 2ck5A2 GLN 6 HG3 0.00 -0.08 0.08 -0.04 2.39 2.34 2ck5A2 GLN 6 HE21 0.00 0.03 0.02 -0.04 6.97 6.98 2ck5A2 GLN 6 HE22 -0.00 0.05 0.01 -0.04 7.69 7.71 2ck5A2 CYS 7 H 0.01 0.24 -0.38 -0.55 8.50 7.83 2ck5A2 CYS 7 HA 0.01 0.18 0.72 -0.75 4.58 4.73 2ck5A2 CYS 7 HB2 0.01 -0.01 -0.21 -0.04 2.97 2.71 2ck5A2 CYS 7 HB3 0.02 -0.04 -0.17 -0.04 2.97 2.74 2ck5A2 LEU 8 H 0.02 0.03 -0.01 -0.55 8.37 7.87 2ck5A2 LEU 8 HA 0.05 0.14 0.34 -0.75 4.35 4.13 2ck5A2 LEU 8 HB2 0.04 0.00 0.02 -0.04 1.64 1.66 2ck5A2 LEU 8 HB3 0.03 -0.00 0.24 -0.04 1.64 1.87 2ck5A2 LEU 8 HG 0.03 0.04 -0.24 -0.04 1.64 1.43 2ck5A2 LEU 8 HD13 0.10 -0.01 -0.03 -0.04 0.93 0.94 2ck5A2 LEU 8 HD23 0.04 -0.02 -0.03 -0.04 0.89 0.85 2ck5A2 LYS 9 H 0.01 0.29 0.01 -0.55 8.42 8.18 2ck5A2 LYS 9 HA 0.00 0.11 0.51 -0.75 4.32 4.19 2ck5A2 LYS 9 HB2 0.00 0.01 0.04 -0.04 1.87 1.88 2ck5A2 LYS 9 HB3 0.01 -0.02 0.10 -0.04 1.79 1.84 2ck5A2 LYS 9 HG2 0.00 -0.02 -0.02 -0.04 1.46 1.37 2ck5A2 LYS 9 HG3 0.00 0.08 -0.04 -0.04 1.46 1.47 2ck5A2 LYS 9 HD2 0.00 -0.03 -0.70 -0.04 1.69 0.91 2ck5A2 LYS 9 HD3 -0.00 -0.01 -0.10 -0.04 1.68 1.52 2ck5A2 LYS 9 HE2 0.00 0.02 -0.11 -0.04 2.99 2.86 2ck5A2 LYS 9 HE3 -0.00 0.01 -0.11 -0.04 2.99 2.85 2ck5A2 PRO 10 HA 0.00 0.05 0.25 -0.51 4.44 4.23 2ck5A2 PRO 10 HB2 0.00 0.07 -0.05 -0.04 2.28 2.25 2ck5A2 PRO 10 HB3 0.00 0.02 0.03 -0.04 2.02 2.04 2ck5A2 PRO 10 HG2 0.00 0.47 -0.10 -0.04 2.03 2.36 2ck5A2 PRO 10 HG3 0.00 -0.01 -0.01 -0.04 2.03 1.97 2ck5A2 PRO 10 HD2 0.01 -0.06 -0.73 -0.04 3.68 2.86 2ck5A2 PRO 10 HD3 0.01 0.05 0.03 -0.04 3.65 3.70 2ck5A2 CYS 11 H 0.01 0.44 -0.51 -0.55 8.50 7.89 2ck5A2 CYS 11 HA 0.01 0.08 0.45 -0.75 4.58 4.37 2ck5A2 CYS 11 HB2 0.02 0.26 0.05 -0.04 2.97 3.26 2ck5A2 CYS 11 HB3 0.02 -0.05 -0.11 -0.04 2.97 2.79 2ck5A2 LYS 12 H 0.00 0.39 -0.14 -0.55 8.42 8.11 2ck5A2 LYS 12 HA -0.02 -0.15 0.45 -0.75 4.32 3.85 2ck5A2 LYS 12 HB2 -0.05 -0.00 0.06 -0.04 1.87 1.84 2ck5A2 LYS 12 HB3 -0.05 0.05 -0.04 -0.04 1.79 1.70 2ck5A2 LYS 12 HG2 -0.01 0.39 0.32 -0.04 1.46 2.12 2ck5A2 LYS 12 HG3 -0.02 -0.00 0.05 -0.04 1.46 1.45 2ck5A2 LYS 12 HD2 -0.01 -0.12 -0.06 -0.04 1.69 1.46 2ck5A2 LYS 12 HD3 -0.04 -0.03 -0.03 -0.04 1.68 1.54 2ck5A2 LYS 12 HE2 -0.08 0.15 -0.04 -0.04 2.99 2.97 2ck5A2 LYS 12 HE3 -0.00 0.03 -0.06 -0.04 2.99 2.91 2ck5A2 ASP 13 H -0.01 0.57 -0.25 -0.55 8.40 8.17 2ck5A2 ASP 13 HA -0.01 0.01 0.37 -0.75 4.63 4.24 2ck5A2 ASP 13 HB2 -0.01 0.02 0.03 -0.04 2.71 2.72 2ck5A2 ASP 13 HB3 -0.00 0.08 -0.03 -0.04 2.70 2.70 2ck5A2 ALA 14 H -0.01 0.24 -0.62 -0.55 8.40 7.47 2ck5A2 ALA 14 HA -0.00 0.06 0.68 -0.75 4.34 4.32 2ck5A2 ALA 14 HB3 -0.00 0.01 0.08 -0.04 1.41 1.46 2ck5A2 GLY 15 H -0.01 0.38 -0.01 -0.55 8.43 8.24 2ck5A2 GLY 15 HA2 -0.01 0.08 0.78 -0.51 4.01 4.35 2ck5A2 GLY 15 HA3 -0.02 0.06 0.26 -0.51 4.01 3.80 2ck5A2 MET 16 H -0.02 0.32 0.23 -0.55 8.47 8.46 2ck5A2 MET 16 HA -0.01 0.02 0.73 -0.75 4.52 4.51 2ck5A2 MET 16 HB2 -0.00 -0.10 -0.54 -0.04 2.15 1.47 2ck5A2 MET 16 HB3 0.02 0.11 -0.26 -0.04 2.03 1.86 2ck5A2 MET 16 HG2 0.00 0.06 -0.65 -0.04 2.63 2.00 2ck5A2 MET 16 HG3 0.02 -0.10 -0.27 -0.04 2.56 2.17 2ck5A2 MET 16 HE3 0.01 -0.02 -0.08 -0.04 2.10 1.98 2ck5A2 ARG 17 H -0.02 0.79 0.24 -0.55 8.46 8.91 2ck5A2 ARG 17 HA -0.22 0.09 0.71 -0.75 4.34 4.17 2ck5A2 ARG 17 HB2 -0.08 0.03 0.05 -0.04 1.90 1.86 2ck5A2 ARG 17 HB3 -0.02 0.01 0.18 -0.04 1.80 1.94 2ck5A2 ARG 17 HG2 -0.85 -0.05 -0.18 -0.04 1.67 0.55 2ck5A2 ARG 17 HG3 -0.30 -0.02 0.04 -0.04 1.67 1.36 2ck5A2 ARG 17 HD2 0.06 -0.05 -0.01 -0.04 3.22 3.18 2ck5A2 ARG 17 HD3 -0.00 0.03 0.00 -0.04 3.22 3.21 2ck5A2 PHE 18 H 0.07 0.25 0.22 -0.55 8.34 8.32 2ck5A2 PHE 18 HA 0.01 0.24 0.76 -0.75 4.62 4.87 2ck5A2 PHE 18 HB2 0.01 -0.02 0.08 -0.04 3.15 3.19 2ck5A2 PHE 18 HB3 0.02 -0.11 0.15 -0.04 3.06 3.07 2ck5A2 PHE 18 HD2 0.01 -0.03 0.00 -0.04 7.28 7.22 2ck5A2 PHE 18 HE2 0.00 -0.01 -0.01 -0.04 7.38 7.32 2ck5A2 PHE 18 HZ 0.00 -0.01 -0.01 -0.04 7.32 7.26 2ck5A2 GLY 19 H 0.24 0.10 0.00 -0.55 8.43 8.22 2ck5A2 GLY 19 HA2 0.08 0.14 0.28 -0.51 4.01 4.00 2ck5A2 GLY 19 HA3 0.11 0.31 0.27 -0.51 4.01 4.19 2ck5A2 LYS 20 H 0.09 0.33 0.13 -0.55 8.42 8.41 2ck5A2 LYS 20 HA 0.05 0.16 0.92 -0.75 4.32 4.69 2ck5A2 LYS 20 HB2 0.03 0.03 0.04 -0.04 1.87 1.92 2ck5A2 LYS 20 HB3 0.03 -0.00 0.06 -0.04 1.79 1.84 2ck5A2 LYS 20 HG2 0.05 0.03 0.16 -0.04 1.46 1.66 2ck5A2 LYS 20 HG3 0.08 -0.03 0.05 -0.04 1.46 1.52 2ck5A2 LYS 20 HD2 0.01 0.02 0.01 -0.04 1.69 1.70 2ck5A2 LYS 20 HD3 0.01 0.01 -0.03 -0.04 1.68 1.63 2ck5A2 LYS 20 HE2 -0.03 -0.02 0.02 -0.04 2.99 2.92 2ck5A2 LYS 20 HE3 -0.08 0.00 0.03 -0.04 2.99 2.90 2ck5A2 CYS 21 H 0.02 0.09 0.20 -0.55 8.50 8.26 2ck5A2 CYS 21 HA -0.02 0.36 0.90 -0.75 4.58 5.07 2ck5A2 CYS 21 HB2 -0.01 0.03 -0.35 -0.04 2.97 2.61 2ck5A2 CYS 21 HB3 0.00 -0.02 -0.64 -0.04 2.97 2.27 2ck5A2 MET 22 H -0.02 0.84 0.16 -0.55 8.47 8.91 2ck5A2 MET 22 HA 0.00 0.10 0.78 -0.75 4.52 4.65 2ck5A2 MET 22 HB2 0.02 -0.00 -0.11 -0.04 2.15 2.01 2ck5A2 MET 22 HB3 0.01 0.04 0.13 -0.04 2.03 2.16 2ck5A2 MET 22 HG2 0.01 0.02 -0.18 -0.04 2.63 2.44 2ck5A2 MET 22 HG3 0.01 -0.01 0.05 -0.04 2.56 2.57 2ck5A2 MET 22 HE3 0.02 0.00 -0.02 -0.04 2.10 2.07 2ck5A2 ASN 23 H -0.00 0.30 -0.01 -0.55 8.53 8.28 2ck5A2 ASN 23 HA -0.00 0.07 0.45 -0.75 4.76 4.53 2ck5A2 ASN 23 HB2 -0.01 0.16 0.11 -0.04 2.88 3.10 2ck5A2 ASN 23 HB3 -0.00 0.03 0.04 -0.04 2.79 2.82 2ck5A2 ASN 23 HD21 -0.00 0.03 0.04 -0.04 7.03 7.06 2ck5A2 ASN 23 HD22 0.00 -0.01 0.01 -0.04 7.74 7.70 2ck5A2 GLY 24 H -0.02 0.51 0.28 -0.55 8.43 8.66 2ck5A2 GLY 24 HA2 -0.01 -0.03 0.35 -0.51 4.01 3.81 2ck5A2 GLY 24 HA3 -0.01 0.50 0.57 -0.51 4.01 4.56 2ck5A2 LYS 25 H -0.03 0.17 -0.03 -0.55 8.42 7.97 2ck5A2 LYS 25 HA -0.07 0.14 0.50 -0.75 4.32 4.14 2ck5A2 LYS 25 HB2 -0.15 0.01 0.02 -0.04 1.87 1.70 2ck5A2 LYS 25 HB3 -0.06 0.15 -0.04 -0.04 1.79 1.79 2ck5A2 LYS 25 HG2 -0.04 0.01 0.05 -0.04 1.46 1.43 2ck5A2 LYS 25 HG3 -0.11 -0.05 -0.03 -0.04 1.46 1.23 2ck5A2 LYS 25 HD2 -0.03 0.03 -0.06 -0.04 1.69 1.59 2ck5A2 LYS 25 HD3 -0.01 -0.02 -0.02 -0.04 1.68 1.58 2ck5A2 LYS 25 HE2 -0.08 -0.03 -0.07 -0.04 2.99 2.76 2ck5A2 LYS 25 HE3 -0.12 0.04 -0.06 -0.04 2.99 2.81 2ck5A2 CYS 26 H -0.11 0.27 0.08 -0.55 8.50 8.20 2ck5A2 CYS 26 HA -0.08 0.34 1.10 -0.75 4.58 5.19 2ck5A2 CYS 26 HB2 0.00 0.01 -0.58 -0.04 2.97 2.35 2ck5A2 CYS 26 HB3 -0.02 -0.11 -0.42 -0.04 2.97 2.38 2ck5A2 HIS 27 H 0.02 0.49 0.14 -0.55 8.41 8.52 2ck5A2 HIS 27 HA 0.02 0.18 0.83 -0.75 4.63 4.90 2ck5A2 HIS 27 HB2 0.01 -0.04 0.20 -0.04 3.26 3.39 2ck5A2 HIS 27 HB3 0.02 0.03 -0.01 -0.04 3.20 3.19 2ck5A2 HIS 27 HD2 0.01 0.04 -0.03 -0.04 6.97 6.94 2ck5A2 HIS 27 HE1 -0.00 0.00 -0.05 -0.04 7.75 7.65 2ck5A2 CYS 28 H 0.07 0.30 0.00 -0.55 8.50 8.32 2ck5A2 CYS 28 HA 0.10 0.17 0.93 -0.75 4.58 5.03 2ck5A2 CYS 28 HB2 0.04 -0.00 0.12 -0.04 2.97 3.09 2ck5A2 CYS 28 HB3 0.04 0.07 -0.00 -0.04 2.97 3.04 2ck5A2 THR 29 H 0.13 0.20 -0.02 -0.55 8.28 8.04 2ck5A2 THR 29 HA 0.07 0.16 0.59 -0.75 4.39 4.45 2ck5A2 THR 29 HB 0.10 0.11 0.07 -0.04 4.32 4.56 2ck5A2 THR 29 HG23 0.08 0.01 -0.07 -0.04 1.22 1.20 2ck5A2 PRO 30 HA 0.01 0.16 0.41 -0.51 4.44 4.51 2ck5A2 PRO 30 HB2 0.01 -0.00 0.00 -0.04 2.28 2.25 2ck5A2 PRO 30 HB3 0.01 0.08 0.17 -0.04 2.02 2.24 2ck5A2 PRO 30 HG2 0.02 -0.01 0.11 -0.04 2.03 2.11 2ck5A2 PRO 30 HG3 0.03 0.11 0.13 -0.04 2.03 2.26 2ck5A2 PRO 30 HD2 0.03 0.06 0.20 -0.04 3.68 3.93 2ck5A2 PRO 30 HD3 0.05 0.32 0.49 -0.04 3.65 4.47 2ck5A2 LYS 31 H -0.00 0.38 0.10 -0.55 8.42 8.34 2ck5A2 LYS 31 HA -0.01 0.17 0.54 -0.75 4.32 4.26 2ck5A2 LYS 31 HB2 -0.01 0.07 0.04 -0.04 1.87 1.93 2ck5A2 LYS 31 HB3 -0.01 -0.01 0.02 -0.04 1.79 1.75 2ck5A2 LYS 31 HG2 -0.03 -0.05 -0.46 -0.04 1.46 0.88 2ck5A2 LYS 31 HG3 -0.03 0.03 -0.16 -0.04 1.46 1.27 2ck5A2 LYS 31 HD2 -0.03 -0.02 -0.07 -0.04 1.69 1.54 2ck5A2 LYS 31 HD3 -0.03 0.02 -0.14 -0.04 1.68 1.48 2ck5A2 LYS 31 HE2 -0.09 -0.04 -0.08 -0.04 2.99 2.75 2ck5A2 LYS 31 HE3 -0.08 0.03 -0.67 -0.04 2.99 2.23