============================================================================= 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 -5.363 -4.681 5.589 -99.200 -91.000 HIS 27 0.900 0.628 -7.563 1.033 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ck5A16 CYS 1 HA 0.00 -0.11 0.13 -0.75 4.58 3.84 2ck5A16 CYS 1 HB2 0.00 -0.14 -0.17 -0.04 2.97 2.62 2ck5A16 CYS 1 HB3 0.00 0.12 -0.16 -0.04 2.97 2.89 2ck5A16 LYS 2 H 0.00 -0.09 0.07 -0.55 8.42 7.85 2ck5A16 LYS 2 HA 0.01 0.15 0.28 -0.75 4.32 4.00 2ck5A16 LYS 2 HB2 0.01 -0.02 -0.00 -0.04 1.87 1.82 2ck5A16 LYS 2 HB3 0.01 0.17 -0.18 -0.04 1.79 1.75 2ck5A16 LYS 2 HG2 0.00 -0.10 -0.02 -0.04 1.46 1.30 2ck5A16 LYS 2 HG3 0.00 -0.03 -0.18 -0.04 1.46 1.21 2ck5A16 LYS 2 HD2 0.00 -0.02 -0.06 -0.04 1.69 1.58 2ck5A16 LYS 2 HD3 0.00 0.03 -0.06 -0.04 1.68 1.61 2ck5A16 LYS 2 HE2 0.00 0.10 -0.17 -0.04 2.99 2.88 2ck5A16 LYS 2 HE3 0.00 -0.03 -0.11 -0.04 2.99 2.81 2ck5A16 ILE 3 H 0.00 -0.05 0.11 -0.55 8.25 7.76 2ck5A16 ILE 3 HA 0.01 0.29 0.89 -0.75 4.18 4.61 2ck5A16 ILE 3 HB 0.00 -0.13 -0.02 -0.04 1.89 1.70 2ck5A16 ILE 3 HG12 0.00 0.15 -0.32 -0.04 1.49 1.28 2ck5A16 ILE 3 HG13 0.00 -0.10 -0.10 -0.04 1.21 0.97 2ck5A16 ILE 3 HG23 0.01 0.01 0.11 -0.04 0.93 1.01 2ck5A16 ILE 3 HD13 0.00 0.03 -0.02 -0.04 0.88 0.85 2ck5A16 SER 4 H 0.01 0.25 0.24 -0.55 8.46 8.41 2ck5A16 SER 4 HA -0.00 -0.47 0.51 -0.75 4.49 3.78 2ck5A16 SER 4 HB2 0.01 0.13 0.21 -0.04 3.95 4.26 2ck5A16 SER 4 HB3 0.01 -0.01 0.20 -0.04 3.93 4.09 2ck5A16 ARG 5 H 0.00 0.10 -0.32 -0.55 8.46 7.69 2ck5A16 ARG 5 HA -0.00 0.07 0.21 -0.75 4.34 3.87 2ck5A16 ARG 5 HB2 -0.00 0.08 -0.01 -0.04 1.90 1.92 2ck5A16 ARG 5 HB3 -0.00 0.06 0.10 -0.04 1.80 1.91 2ck5A16 ARG 5 HG2 0.00 -0.08 0.03 -0.04 1.67 1.58 2ck5A16 ARG 5 HG3 0.00 0.08 0.03 -0.04 1.67 1.75 2ck5A16 ARG 5 HD2 0.00 0.08 0.04 -0.04 3.22 3.30 2ck5A16 ARG 5 HD3 0.00 -0.18 0.07 -0.04 3.22 3.08 2ck5A16 GLN 6 H -0.00 0.30 -0.14 -0.55 8.47 8.09 2ck5A16 GLN 6 HA -0.00 0.07 0.29 -0.75 4.36 3.97 2ck5A16 GLN 6 HB2 0.00 0.06 0.09 -0.04 2.15 2.26 2ck5A16 GLN 6 HB3 0.00 0.11 0.10 -0.04 2.02 2.19 2ck5A16 GLN 6 HG2 0.00 0.07 0.05 -0.04 2.40 2.48 2ck5A16 GLN 6 HG3 0.00 -0.09 0.08 -0.04 2.39 2.34 2ck5A16 GLN 6 HE21 0.00 0.06 0.02 -0.04 6.97 7.02 2ck5A16 GLN 6 HE22 0.00 0.06 -0.01 -0.04 7.69 7.71 2ck5A16 CYS 7 H -0.01 0.29 -0.37 -0.55 8.50 7.87 2ck5A16 CYS 7 HA -0.00 0.19 0.79 -0.75 4.58 4.80 2ck5A16 CYS 7 HB2 -0.01 -0.05 -0.20 -0.04 2.97 2.67 2ck5A16 CYS 7 HB3 -0.01 -0.03 -0.16 -0.04 2.97 2.73 2ck5A16 LEU 8 H -0.01 0.10 -0.05 -0.55 8.37 7.86 2ck5A16 LEU 8 HA -0.01 0.13 0.28 -0.75 4.35 4.00 2ck5A16 LEU 8 HB2 -0.00 -0.02 0.00 -0.04 1.64 1.58 2ck5A16 LEU 8 HB3 -0.01 -0.01 0.18 -0.04 1.64 1.75 2ck5A16 LEU 8 HG -0.02 0.02 -0.11 -0.04 1.64 1.50 2ck5A16 LEU 8 HD13 0.01 -0.02 -0.10 -0.04 0.93 0.79 2ck5A16 LEU 8 HD23 -0.01 -0.01 -0.04 -0.04 0.89 0.79 2ck5A16 LYS 9 H -0.01 0.30 0.01 -0.55 8.42 8.17 2ck5A16 LYS 9 HA -0.02 0.04 0.57 -0.75 4.32 4.16 2ck5A16 LYS 9 HB2 -0.01 0.09 -0.03 -0.04 1.87 1.88 2ck5A16 LYS 9 HB3 -0.01 0.00 0.04 -0.04 1.79 1.78 2ck5A16 LYS 9 HG2 -0.01 -0.06 0.05 -0.04 1.46 1.41 2ck5A16 LYS 9 HG3 -0.01 0.11 0.10 -0.04 1.46 1.63 2ck5A16 LYS 9 HD2 -0.01 0.03 -0.01 -0.04 1.69 1.66 2ck5A16 LYS 9 HD3 -0.01 0.00 -0.00 -0.04 1.68 1.63 2ck5A16 LYS 9 HE2 -0.01 -0.02 0.00 -0.04 2.99 2.92 2ck5A16 LYS 9 HE3 -0.00 -0.00 0.00 -0.04 2.99 2.94 2ck5A16 PRO 10 HA -0.00 0.04 0.21 -0.51 4.44 4.17 2ck5A16 PRO 10 HB2 -0.00 0.06 -0.05 -0.04 2.28 2.25 2ck5A16 PRO 10 HB3 -0.00 0.02 0.06 -0.04 2.02 2.06 2ck5A16 PRO 10 HG2 -0.00 0.48 0.03 -0.04 2.03 2.50 2ck5A16 PRO 10 HG3 -0.00 -0.01 0.03 -0.04 2.03 2.00 2ck5A16 PRO 10 HD2 -0.01 -0.06 -0.53 -0.04 3.68 3.04 2ck5A16 PRO 10 HD3 -0.01 0.06 0.04 -0.04 3.65 3.70 2ck5A16 CYS 11 H -0.01 0.31 -0.82 -0.55 8.50 7.44 2ck5A16 CYS 11 HA -0.00 0.15 0.84 -0.75 4.58 4.82 2ck5A16 CYS 11 HB2 -0.01 0.16 0.10 -0.04 2.97 3.18 2ck5A16 CYS 11 HB3 0.00 -0.06 -0.02 -0.04 2.97 2.84 2ck5A16 LYS 12 H -0.02 0.56 0.08 -0.55 8.42 8.49 2ck5A16 LYS 12 HA -0.03 -0.03 0.37 -0.75 4.32 3.87 2ck5A16 LYS 12 HB2 -0.04 -0.00 0.10 -0.04 1.87 1.89 2ck5A16 LYS 12 HB3 -0.07 0.12 0.07 -0.04 1.79 1.87 2ck5A16 LYS 12 HG2 -0.06 -0.08 -0.72 -0.04 1.46 0.56 2ck5A16 LYS 12 HG3 -0.02 0.05 -0.16 -0.04 1.46 1.28 2ck5A16 LYS 12 HD2 -0.05 -0.25 -0.15 -0.04 1.69 1.20 2ck5A16 LYS 12 HD3 -0.04 -0.05 -0.07 -0.04 1.68 1.49 2ck5A16 LYS 12 HE2 -0.17 0.17 -0.06 -0.04 2.99 2.89 2ck5A16 LYS 12 HE3 -0.17 -0.06 0.03 -0.04 2.99 2.75 2ck5A16 ASP 13 H -0.02 0.54 0.15 -0.55 8.40 8.52 2ck5A16 ASP 13 HA -0.02 0.05 0.44 -0.75 4.63 4.35 2ck5A16 ASP 13 HB2 -0.02 -0.11 0.10 -0.04 2.71 2.65 2ck5A16 ASP 13 HB3 -0.01 0.16 -0.06 -0.04 2.70 2.75 2ck5A16 ALA 14 H -0.01 0.19 -0.71 -0.55 8.40 7.32 2ck5A16 ALA 14 HA -0.01 0.07 0.59 -0.75 4.34 4.23 2ck5A16 ALA 14 HB3 -0.00 0.03 -0.01 -0.04 1.41 1.38 2ck5A16 GLY 15 H -0.01 0.14 -0.21 -0.55 8.43 7.80 2ck5A16 GLY 15 HA2 -0.01 0.11 0.84 -0.51 4.01 4.45 2ck5A16 GLY 15 HA3 -0.02 0.03 0.22 -0.51 4.01 3.74 2ck5A16 MET 16 H -0.03 0.38 0.32 -0.55 8.47 8.60 2ck5A16 MET 16 HA -0.01 0.07 0.87 -0.75 4.52 4.70 2ck5A16 MET 16 HB2 -0.01 -0.08 -0.69 -0.04 2.15 1.33 2ck5A16 MET 16 HB3 0.02 0.03 -0.25 -0.04 2.03 1.78 2ck5A16 MET 16 HG2 0.01 -0.13 -0.24 -0.04 2.63 2.24 2ck5A16 MET 16 HG3 0.00 0.04 -0.61 -0.04 2.56 1.95 2ck5A16 MET 16 HE3 0.01 -0.00 -0.06 -0.04 2.10 2.01 2ck5A16 ARG 17 H -0.01 0.78 0.37 -0.55 8.46 9.04 2ck5A16 ARG 17 HA -0.20 0.10 0.62 -0.75 4.34 4.10 2ck5A16 ARG 17 HB2 0.00 0.14 0.19 -0.04 1.90 2.19 2ck5A16 ARG 17 HB3 -0.29 -0.06 -0.02 -0.04 1.80 1.39 2ck5A16 ARG 17 HG2 -0.03 -0.01 0.00 -0.04 1.67 1.60 2ck5A16 ARG 17 HG3 -0.17 -0.03 0.04 -0.04 1.67 1.46 2ck5A16 ARG 17 HD2 -0.05 -0.02 -0.06 -0.04 3.22 3.06 2ck5A16 ARG 17 HD3 -0.10 0.04 -0.10 -0.04 3.22 3.02 2ck5A16 PHE 18 H 0.08 0.22 0.22 -0.55 8.34 8.30 2ck5A16 PHE 18 HA -0.04 0.22 0.77 -0.75 4.62 4.82 2ck5A16 PHE 18 HB2 -0.02 -0.04 0.07 -0.04 3.15 3.12 2ck5A16 PHE 18 HB3 -0.08 -0.06 0.14 -0.04 3.06 3.02 2ck5A16 PHE 18 HD2 -0.00 -0.04 0.00 -0.04 7.28 7.19 2ck5A16 PHE 18 HE2 0.01 -0.01 -0.02 -0.04 7.38 7.32 2ck5A16 PHE 18 HZ 0.01 -0.01 -0.01 -0.04 7.32 7.27 2ck5A16 GLY 19 H 0.08 0.10 0.04 -0.55 8.43 8.11 2ck5A16 GLY 19 HA2 -0.01 0.13 0.36 -0.51 4.01 3.97 2ck5A16 GLY 19 HA3 -0.07 0.20 0.25 -0.51 4.01 3.88 2ck5A16 LYS 20 H -0.26 0.32 0.17 -0.55 8.42 8.09 2ck5A16 LYS 20 HA -0.03 0.22 0.91 -0.75 4.32 4.66 2ck5A16 LYS 20 HB2 -0.01 0.00 0.06 -0.04 1.87 1.87 2ck5A16 LYS 20 HB3 -0.01 -0.01 0.04 -0.04 1.79 1.77 2ck5A16 LYS 20 HG2 -0.30 0.00 0.17 -0.04 1.46 1.30 2ck5A16 LYS 20 HG3 -0.07 0.02 -0.02 -0.04 1.46 1.35 2ck5A16 LYS 20 HD2 0.02 0.00 0.00 -0.04 1.69 1.67 2ck5A16 LYS 20 HD3 0.01 -0.00 0.03 -0.04 1.68 1.68 2ck5A16 LYS 20 HE2 0.03 0.02 0.01 -0.04 2.99 3.00 2ck5A16 LYS 20 HE3 0.11 0.01 0.02 -0.04 2.99 3.09 2ck5A16 CYS 21 H -0.01 0.09 0.15 -0.55 8.50 8.18 2ck5A16 CYS 21 HA 0.01 0.33 0.77 -0.75 4.58 4.93 2ck5A16 CYS 21 HB2 -0.00 0.05 -0.35 -0.04 2.97 2.63 2ck5A16 CYS 21 HB3 0.00 0.03 -0.62 -0.04 2.97 2.34 2ck5A16 MET 22 H 0.03 0.85 0.20 -0.55 8.47 9.00 2ck5A16 MET 22 HA 0.02 0.13 0.62 -0.75 4.52 4.53 2ck5A16 MET 22 HB2 0.03 0.00 -0.13 -0.04 2.15 2.01 2ck5A16 MET 22 HB3 0.04 0.03 0.08 -0.04 2.03 2.14 2ck5A16 MET 22 HG2 0.02 0.00 -0.01 -0.04 2.63 2.60 2ck5A16 MET 22 HG3 0.02 0.03 -0.13 -0.04 2.56 2.43 2ck5A16 MET 22 HE3 0.01 0.00 0.04 -0.04 2.10 2.11 2ck5A16 ASN 23 H 0.01 0.39 0.14 -0.55 8.53 8.52 2ck5A16 ASN 23 HA 0.01 0.04 0.42 -0.75 4.76 4.47 2ck5A16 ASN 23 HB2 0.01 0.18 -0.26 -0.04 2.88 2.77 2ck5A16 ASN 23 HB3 0.01 0.02 0.08 -0.04 2.79 2.86 2ck5A16 ASN 23 HD21 0.01 0.03 0.08 -0.04 7.03 7.10 2ck5A16 ASN 23 HD22 0.01 -0.01 0.03 -0.04 7.74 7.72 2ck5A16 GLY 24 H 0.01 0.06 -0.99 -0.55 8.43 6.97 2ck5A16 GLY 24 HA2 0.01 0.10 0.72 -0.51 4.01 4.33 2ck5A16 GLY 24 HA3 0.01 0.46 0.40 -0.51 4.01 4.37 2ck5A16 LYS 25 H 0.02 0.28 0.11 -0.55 8.42 8.28 2ck5A16 LYS 25 HA 0.02 0.27 0.91 -0.75 4.32 4.77 2ck5A16 LYS 25 HB2 0.03 0.02 0.01 -0.04 1.87 1.89 2ck5A16 LYS 25 HB3 0.02 0.05 -0.09 -0.04 1.79 1.73 2ck5A16 LYS 25 HG2 0.02 0.03 0.05 -0.04 1.46 1.52 2ck5A16 LYS 25 HG3 0.05 -0.05 -0.10 -0.04 1.46 1.32 2ck5A16 LYS 25 HD2 0.02 0.00 -0.09 -0.04 1.69 1.59 2ck5A16 LYS 25 HD3 0.01 0.02 -0.05 -0.04 1.68 1.62 2ck5A16 LYS 25 HE2 0.02 -0.03 -0.04 -0.04 2.99 2.90 2ck5A16 LYS 25 HE3 0.00 -0.00 -0.04 -0.04 2.99 2.91 2ck5A16 CYS 26 H 0.03 0.28 0.08 -0.55 8.50 8.35 2ck5A16 CYS 26 HA 0.04 0.28 0.92 -0.75 4.58 5.06 2ck5A16 CYS 26 HB2 -0.03 0.02 -0.63 -0.04 2.97 2.29 2ck5A16 CYS 26 HB3 -0.00 -0.14 -0.45 -0.04 2.97 2.33 2ck5A16 HIS 27 H -0.01 0.34 0.11 -0.55 8.41 8.30 2ck5A16 HIS 27 HA 0.01 0.19 0.95 -0.75 4.63 5.03 2ck5A16 HIS 27 HB2 0.00 0.05 -0.01 -0.04 3.26 3.27 2ck5A16 HIS 27 HB3 -0.00 0.01 -0.00 -0.04 3.20 3.16 2ck5A16 HIS 27 HD2 -0.03 0.02 -0.15 -0.04 6.97 6.77 2ck5A16 HIS 27 HE1 -0.03 -0.00 0.02 -0.04 7.75 7.69 2ck5A16 CYS 28 H 0.06 0.25 0.07 -0.55 8.50 8.34 2ck5A16 CYS 28 HA 0.00 0.11 0.71 -0.75 4.58 4.64 2ck5A16 CYS 28 HB2 0.02 0.01 0.03 -0.04 2.97 2.99 2ck5A16 CYS 28 HB3 0.01 0.14 0.08 -0.04 2.97 3.16 2ck5A16 THR 29 H 0.11 0.36 0.08 -0.55 8.28 8.28 2ck5A16 THR 29 HA 0.08 0.24 0.91 -0.75 4.39 4.87 2ck5A16 THR 29 HB 0.14 0.11 0.08 -0.04 4.32 4.60 2ck5A16 THR 29 HG23 0.14 0.00 -0.15 -0.04 1.22 1.18 2ck5A16 PRO 30 HA 0.02 0.19 0.64 -0.51 4.44 4.77 2ck5A16 PRO 30 HB2 0.02 -0.04 0.08 -0.04 2.28 2.30 2ck5A16 PRO 30 HB3 0.01 0.12 0.08 -0.04 2.02 2.19 2ck5A16 PRO 30 HG2 0.02 0.00 0.05 -0.04 2.03 2.07 2ck5A16 PRO 30 HG3 0.03 0.08 0.01 -0.04 2.03 2.10 2ck5A16 PRO 30 HD2 0.04 0.06 0.18 -0.04 3.68 3.92 2ck5A16 PRO 30 HD3 0.05 0.38 0.39 -0.04 3.65 4.43 2ck5A16 LYS 31 H 0.01 0.41 0.18 -0.55 8.42 8.46 2ck5A16 LYS 31 HA 0.01 0.11 0.22 -0.75 4.32 3.92 2ck5A16 LYS 31 HB2 0.01 0.04 -0.22 -0.04 1.87 1.65 2ck5A16 LYS 31 HB3 0.00 0.02 0.03 -0.04 1.79 1.80 2ck5A16 LYS 31 HG2 0.01 -0.02 0.01 -0.04 1.46 1.41 2ck5A16 LYS 31 HG3 0.01 -0.03 0.06 -0.04 1.46 1.46 2ck5A16 LYS 31 HD2 0.02 -0.05 0.04 -0.04 1.69 1.65 2ck5A16 LYS 31 HD3 0.02 0.03 0.12 -0.04 1.68 1.81 2ck5A16 LYS 31 HE2 0.02 0.12 -0.03 -0.04 2.99 3.07 2ck5A16 LYS 31 HE3 0.02 -0.07 -0.00 -0.04 2.99 2.90