============================================================================= 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. TRP 19 1.040 17.896 6.569 -1.129 -99.200 -91.000 TRP6 19 1.020 16.801 6.376 -3.210 -99.200 -91.000 PHE 33 1.000 -4.251 1.010 -2.703 -99.200 -91.000 HIS 73 0.900 5.822 -2.342 -23.514 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dklA8 GLY 1 HA2 0.00 -0.13 0.20 -0.51 4.01 3.57 2dklA8 GLY 1 HA3 0.00 -0.01 0.09 -0.51 4.01 3.58 2dklA8 SER 2 H 0.00 0.09 0.06 -0.55 8.46 8.06 2dklA8 SER 2 HA -0.00 0.08 0.34 -0.75 4.49 4.16 2dklA8 SER 2 HB2 -0.00 0.04 0.02 -0.04 3.95 3.97 2dklA8 SER 2 HB3 -0.00 0.02 0.13 -0.04 3.93 4.03 2dklA8 SER 3 H 0.00 -0.15 -0.29 -0.55 8.46 7.48 2dklA8 SER 3 HA -0.00 0.26 0.94 -0.75 4.49 4.93 2dklA8 SER 3 HB2 -0.00 -0.14 0.02 -0.04 3.95 3.78 2dklA8 SER 3 HB3 -0.00 0.08 -0.12 -0.04 3.93 3.85 2dklA8 GLY 4 H 0.00 -0.12 -0.04 -0.55 8.43 7.73 2dklA8 GLY 4 HA2 0.00 -0.11 0.38 -0.51 4.01 3.77 2dklA8 GLY 4 HA3 0.00 0.28 0.70 -0.51 4.01 4.48 2dklA8 SER 5 H 0.00 0.02 0.10 -0.55 8.46 8.04 2dklA8 SER 5 HA 0.00 0.04 0.31 -0.75 4.49 4.09 2dklA8 SER 5 HB2 0.00 0.04 0.02 -0.04 3.95 3.98 2dklA8 SER 5 HB3 0.00 -0.08 0.06 -0.04 3.93 3.88 2dklA8 SER 6 H 0.00 -0.01 0.13 -0.55 8.46 8.03 2dklA8 SER 6 HA 0.00 0.30 0.95 -0.75 4.49 4.98 2dklA8 SER 6 HB2 0.00 0.11 -0.04 -0.04 3.95 3.99 2dklA8 SER 6 HB3 0.00 -0.12 0.08 -0.04 3.93 3.86 2dklA8 GLY 7 H 0.01 0.09 0.06 -0.55 8.43 8.04 2dklA8 GLY 7 HA2 0.01 0.06 0.29 -0.51 4.01 3.86 2dklA8 GLY 7 HA3 0.01 0.15 0.79 -0.51 4.01 4.44 2dklA8 GLY 8 H 0.01 0.13 0.07 -0.55 8.43 8.09 2dklA8 GLY 8 HA2 0.02 0.02 0.26 -0.51 4.01 3.80 2dklA8 GLY 8 HA3 0.01 0.23 0.92 -0.51 4.01 4.67 2dklA8 MET 9 H 0.02 0.04 0.12 -0.55 8.47 8.10 2dklA8 MET 9 HA 0.03 0.15 0.80 -0.75 4.52 4.75 2dklA8 MET 9 HB2 0.02 -0.03 0.04 -0.04 2.15 2.14 2dklA8 MET 9 HB3 0.02 0.01 0.11 -0.04 2.03 2.13 2dklA8 MET 9 HG2 0.02 -0.00 -0.03 -0.04 2.63 2.58 2dklA8 MET 9 HG3 0.03 0.15 -0.03 -0.04 2.56 2.66 2dklA8 MET 9 HE3 0.01 0.00 -0.01 -0.04 2.10 2.06 2dklA8 LYS 10 H 0.06 0.16 0.14 -0.55 8.42 8.23 2dklA8 LYS 10 HA 0.07 0.13 0.68 -0.75 4.32 4.44 2dklA8 LYS 10 HB2 0.15 0.04 0.06 -0.04 1.87 2.09 2dklA8 LYS 10 HB3 0.13 -0.10 0.01 -0.04 1.79 1.79 2dklA8 LYS 10 HG2 0.21 -0.06 -0.04 -0.04 1.46 1.53 2dklA8 LYS 10 HG3 0.09 0.01 0.07 -0.04 1.46 1.59 2dklA8 LYS 10 HD2 0.04 0.01 -0.67 -0.04 1.69 1.03 2dklA8 LYS 10 HD3 0.07 0.06 -0.28 -0.04 1.68 1.49 2dklA8 LYS 10 HE2 -0.01 0.01 -0.13 -0.04 2.99 2.81 2dklA8 LYS 10 HE3 0.13 -0.01 -0.06 -0.04 2.99 3.00 2dklA8 THR 11 H 0.05 0.15 0.16 -0.55 8.28 8.10 2dklA8 THR 11 HA 0.01 0.16 0.94 -0.75 4.39 4.75 2dklA8 THR 11 HB 0.00 0.04 0.06 -0.04 4.32 4.39 2dklA8 THR 11 HG23 0.02 -0.00 -0.18 -0.04 1.22 1.01 2dklA8 SER 12 H -0.02 0.09 0.13 -0.55 8.46 8.11 2dklA8 SER 12 HA -0.09 0.06 0.33 -0.75 4.49 4.04 2dklA8 SER 12 HB2 -0.04 0.00 0.06 -0.04 3.95 3.94 2dklA8 SER 12 HB3 -0.06 -0.01 0.10 -0.04 3.93 3.92 2dklA8 GLY 13 H -0.10 0.11 0.13 -0.55 8.43 8.02 2dklA8 GLY 13 HA2 -0.05 -0.00 0.33 -0.51 4.01 3.78 2dklA8 GLY 13 HA3 -0.03 0.10 0.79 -0.51 4.01 4.35 2dklA8 LYS 14 H -0.01 0.15 0.13 -0.55 8.42 8.14 2dklA8 LYS 14 HA 0.02 -0.01 0.35 -0.75 4.32 3.92 2dklA8 LYS 14 HB2 0.02 0.01 0.13 -0.04 1.87 1.98 2dklA8 LYS 14 HB3 0.04 0.00 -0.02 -0.04 1.79 1.77 2dklA8 LYS 14 HG2 0.04 -0.03 0.06 -0.04 1.46 1.48 2dklA8 LYS 14 HG3 0.03 0.01 -0.01 -0.04 1.46 1.45 2dklA8 LYS 14 HD2 0.07 -0.07 -0.25 -0.04 1.69 1.40 2dklA8 LYS 14 HD3 0.10 -0.00 -0.81 -0.04 1.68 0.92 2dklA8 LYS 14 HE2 0.07 0.15 -0.09 -0.04 2.99 3.07 2dklA8 LYS 14 HE3 0.05 -0.02 -0.02 -0.04 2.99 2.96 2dklA8 GLN 15 H 0.07 0.10 0.15 -0.55 8.47 8.23 2dklA8 GLN 15 HA 0.17 0.12 0.69 -0.75 4.36 4.59 2dklA8 GLN 15 HB2 0.13 -0.04 0.22 -0.04 2.15 2.42 2dklA8 GLN 15 HB3 0.33 0.03 0.08 -0.04 2.02 2.42 2dklA8 GLN 15 HG2 0.19 0.00 0.04 -0.04 2.40 2.60 2dklA8 GLN 15 HG3 0.01 0.08 0.02 -0.04 2.39 2.45 2dklA8 GLN 15 HE21 0.00 0.03 0.01 -0.04 6.97 6.97 2dklA8 GLN 15 HE22 0.03 -0.01 0.01 -0.04 7.69 7.69 2dklA8 ASP 16 H 0.52 0.24 0.16 -0.55 8.40 8.77 2dklA8 ASP 16 HA 0.15 0.20 0.63 -0.75 4.63 4.86 2dklA8 ASP 16 HB2 0.40 0.02 0.09 -0.04 2.71 3.19 2dklA8 ASP 16 HB3 0.14 -0.24 0.15 -0.04 2.70 2.71 2dklA8 GLU 17 H 0.00 0.14 0.18 -0.55 8.60 8.37 2dklA8 GLU 17 HA -0.32 0.23 0.72 -0.75 4.29 4.16 2dklA8 GLU 17 HB2 -0.08 0.08 0.07 -0.04 2.09 2.12 2dklA8 GLU 17 HB3 -0.07 -0.01 0.10 -0.04 1.99 1.97 2dklA8 GLU 17 HG2 -0.08 0.05 -0.04 -0.04 2.34 2.23 2dklA8 GLU 17 HG3 -0.16 -0.07 -0.05 -0.04 2.34 2.01 2dklA8 ALA 18 H -0.03 0.05 0.07 -0.55 8.40 7.94 2dklA8 ALA 18 HA -0.06 0.14 0.39 -0.75 4.34 4.04 2dklA8 ALA 18 HB3 0.03 0.04 0.03 -0.04 1.41 1.47 2dklA8 TRP 19 H 0.16 0.05 -0.25 -0.55 7.97 7.39 2dklA8 TRP 19 HA 0.00 0.09 0.31 -0.75 4.62 4.27 2dklA8 TRP 19 HB2 0.00 0.05 0.01 -0.04 3.23 3.25 2dklA8 TRP 19 HB3 0.00 -0.05 0.02 -0.04 3.23 3.16 2dklA8 TRP 19 HD1 0.00 -0.26 0.02 -0.04 7.22 6.94 2dklA8 TRP 19 HE1 0.00 -0.07 0.00 -0.04 10.20 10.09 2dklA8 TRP 19 HE3 0.00 -0.05 -0.34 -0.04 7.59 7.16 2dklA8 TRP 19 HZ2 0.00 0.02 -0.02 -0.04 7.44 7.40 2dklA8 TRP 19 HZ3 0.00 -0.01 -0.03 -0.04 7.13 7.05 2dklA8 TRP 19 HH2 0.00 0.01 -0.02 -0.04 7.19 7.15 2dklA8 ILE 20 H -1.18 0.10 -0.67 -0.55 8.25 5.94 2dklA8 ILE 20 HA -1.48 0.03 0.41 -0.75 4.18 2.38 2dklA8 ILE 20 HB -0.68 0.22 0.18 -0.04 1.89 1.56 2dklA8 ILE 20 HG12 -2.09 -0.04 0.02 -0.04 1.49 -0.66 2dklA8 ILE 20 HG13 -2.57 0.10 0.08 -0.04 1.21 -1.22 2dklA8 ILE 20 HG23 -0.41 -0.01 -0.11 -0.04 0.93 0.35 2dklA8 ILE 20 HD13 -0.32 0.02 0.01 -0.04 0.88 0.55 2dklA8 MET 21 H -0.30 0.50 -0.05 -0.55 8.47 8.07 2dklA8 MET 21 HA -0.13 -0.00 0.31 -0.75 4.52 3.95 2dklA8 MET 21 HB2 -0.10 -0.01 0.14 -0.04 2.15 2.14 2dklA8 MET 21 HB3 -0.06 0.18 0.13 -0.04 2.03 2.24 2dklA8 MET 21 HG2 -0.03 0.00 -0.02 -0.04 2.63 2.54 2dklA8 MET 21 HG3 -0.04 -0.05 -0.17 -0.04 2.56 2.26 2dklA8 MET 21 HE3 -0.06 -0.03 0.03 -0.04 2.10 2.00 2dklA8 SER 22 H -0.04 0.28 -0.61 -0.55 8.46 7.55 2dklA8 SER 22 HA 0.02 -0.02 0.38 -0.75 4.49 4.11 2dklA8 SER 22 HB2 0.08 0.00 0.09 -0.04 3.95 4.07 2dklA8 SER 22 HB3 0.13 0.15 0.12 -0.04 3.93 4.29 2dklA8 ARG 23 H 0.01 0.39 0.01 -0.55 8.46 8.32 2dklA8 ARG 23 HA 0.08 -0.03 0.36 -0.75 4.34 3.99 2dklA8 ARG 23 HB2 -0.10 0.19 0.17 -0.04 1.90 2.12 2dklA8 ARG 23 HB3 0.02 -0.04 0.00 -0.04 1.80 1.74 2dklA8 ARG 23 HG2 0.25 -0.04 0.09 -0.04 1.67 1.93 2dklA8 ARG 23 HG3 0.12 0.04 0.15 -0.04 1.67 1.94 2dklA8 ARG 23 HD2 0.53 -0.02 0.02 -0.04 3.22 3.70 2dklA8 ARG 23 HD3 0.04 0.00 0.02 -0.04 3.22 3.24 2dklA8 LEU 24 H -0.05 0.32 -0.31 -0.55 8.37 7.79 2dklA8 LEU 24 HA -0.00 -0.02 0.39 -0.75 4.35 3.96 2dklA8 LEU 24 HB2 -0.03 0.16 0.04 -0.04 1.64 1.77 2dklA8 LEU 24 HB3 -0.02 -0.08 -0.03 -0.04 1.64 1.47 2dklA8 LEU 24 HG -0.08 0.02 -0.03 -0.04 1.64 1.51 2dklA8 LEU 24 HD13 -0.06 0.03 -0.06 -0.04 0.93 0.80 2dklA8 LEU 24 HD23 -0.03 -0.02 -0.03 -0.04 0.89 0.77 2dklA8 ILE 25 H -0.00 0.40 -0.14 -0.55 8.25 7.96 2dklA8 ILE 25 HA 0.02 -0.04 0.35 -0.75 4.18 3.77 2dklA8 ILE 25 HB 0.02 0.11 0.19 -0.04 1.89 2.17 2dklA8 ILE 25 HG12 -0.00 0.31 0.10 -0.04 1.49 1.85 2dklA8 ILE 25 HG13 0.01 -0.08 -0.06 -0.04 1.21 1.03 2dklA8 ILE 25 HG23 0.03 -0.03 -0.06 -0.04 0.93 0.83 2dklA8 ILE 25 HD13 0.01 -0.01 -0.22 -0.04 0.88 0.61 2dklA8 LYS 26 H 0.03 0.64 -0.13 -0.55 8.42 8.41 2dklA8 LYS 26 HA 0.03 -0.02 0.29 -0.75 4.32 3.87 2dklA8 LYS 26 HB2 0.04 -0.02 0.07 -0.04 1.87 1.92 2dklA8 LYS 26 HB3 0.03 0.12 0.16 -0.04 1.79 2.06 2dklA8 LYS 26 HG2 0.02 -0.01 -0.23 -0.04 1.46 1.20 2dklA8 LYS 26 HG3 0.03 -0.03 -0.03 -0.04 1.46 1.39 2dklA8 LYS 26 HD2 0.03 -0.02 -0.04 -0.04 1.69 1.62 2dklA8 LYS 26 HD3 0.04 0.00 -0.00 -0.04 1.68 1.68 2dklA8 LYS 26 HE2 0.03 -0.02 -0.03 -0.04 2.99 2.94 2dklA8 LYS 26 HE3 0.03 0.01 -0.07 -0.04 2.99 2.91 2dklA8 GLN 27 H 0.03 0.34 -0.13 -0.55 8.47 8.17 2dklA8 GLN 27 HA 0.02 0.01 0.32 -0.75 4.36 3.96 2dklA8 GLN 27 HB2 0.03 0.21 0.14 -0.04 2.15 2.48 2dklA8 GLN 27 HB3 0.03 -0.06 0.00 -0.04 2.02 1.95 2dklA8 GLN 27 HG2 0.02 0.04 0.09 -0.04 2.40 2.51 2dklA8 GLN 27 HG3 0.02 -0.04 0.05 -0.04 2.39 2.38 2dklA8 GLN 27 HE21 0.02 0.00 0.00 -0.04 6.97 6.95 2dklA8 GLN 27 HE22 0.01 0.01 -0.00 -0.04 7.69 7.67 2dklA8 LEU 28 H 0.05 0.37 -0.36 -0.55 8.37 7.89 2dklA8 LEU 28 HA 0.17 -0.01 0.54 -0.75 4.35 4.29 2dklA8 LEU 28 HB2 0.08 0.20 0.23 -0.04 1.64 2.12 2dklA8 LEU 28 HB3 0.20 -0.02 -0.01 -0.04 1.64 1.77 2dklA8 LEU 28 HG 0.17 -0.05 0.02 -0.04 1.64 1.74 2dklA8 LEU 28 HD13 0.05 -0.01 -0.03 -0.04 0.93 0.90 2dklA8 LEU 28 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.82 2dklA8 THR 29 H 0.06 0.73 0.16 -0.55 8.28 8.67 2dklA8 THR 29 HA 0.03 0.22 0.42 -0.75 4.39 4.31 2dklA8 THR 29 HB 0.02 -0.07 0.08 -0.04 4.32 4.30 2dklA8 THR 29 HG23 0.04 0.02 -0.07 -0.04 1.22 1.17 2dklA8 ASP 30 H 0.01 0.34 -0.98 -0.55 8.40 7.22 2dklA8 ASP 30 HA -0.03 0.05 0.57 -0.75 4.63 4.47 2dklA8 ASP 30 HB2 0.00 0.19 0.05 -0.04 2.71 2.91 2dklA8 ASP 30 HB3 -0.01 -0.06 -0.03 -0.04 2.70 2.56 2dklA8 MET 31 H -0.05 0.44 0.06 -0.55 8.47 8.38 2dklA8 MET 31 HA -0.11 0.03 0.55 -0.75 4.52 4.23 2dklA8 MET 31 HB2 -0.08 0.06 0.29 -0.04 2.15 2.38 2dklA8 MET 31 HB3 -0.25 -0.04 -0.02 -0.04 2.03 1.68 2dklA8 MET 31 HG2 0.01 -0.04 0.04 -0.04 2.63 2.60 2dklA8 MET 31 HG3 0.02 0.16 0.11 -0.04 2.56 2.81 2dklA8 MET 31 HE3 0.07 0.01 -0.11 -0.04 2.10 2.03 2dklA8 GLY 32 H -0.46 0.20 0.07 -0.55 8.43 7.69 2dklA8 GLY 32 HA2 -0.25 0.06 0.15 -0.51 4.01 3.46 2dklA8 GLY 32 HA3 -0.47 0.12 0.61 -0.51 4.01 3.75 2dklA8 PHE 33 H -0.19 0.21 0.08 -0.55 8.34 7.88 2dklA8 PHE 33 HA -0.00 0.23 0.86 -0.75 4.62 4.96 2dklA8 PHE 33 HB2 -0.00 -0.07 -0.09 -0.04 3.15 2.95 2dklA8 PHE 33 HB3 -0.00 0.01 0.03 -0.04 3.06 3.05 2dklA8 PHE 33 HD2 -0.00 0.02 -0.05 -0.04 7.28 7.21 2dklA8 PHE 33 HE2 -0.00 0.01 -0.10 -0.04 7.38 7.25 2dklA8 PHE 33 HZ -0.00 0.00 -0.14 -0.04 7.32 7.14 2dklA8 PRO 34 HA 0.05 0.12 0.45 -0.51 4.44 4.55 2dklA8 PRO 34 HB2 0.04 -0.16 0.06 -0.04 2.28 2.17 2dklA8 PRO 34 HB3 0.04 0.11 0.12 -0.04 2.02 2.24 2dklA8 PRO 34 HG2 0.06 -0.05 0.08 -0.04 2.03 2.08 2dklA8 PRO 34 HG3 0.06 0.11 0.08 -0.04 2.03 2.23 2dklA8 PRO 34 HD2 0.19 0.11 0.21 -0.04 3.68 4.15 2dklA8 PRO 34 HD3 0.11 0.24 0.15 -0.04 3.65 4.11 2dklA8 ARG 35 H 0.03 0.19 0.17 -0.55 8.46 8.30 2dklA8 ARG 35 HA 0.04 0.11 0.41 -0.75 4.34 4.14 2dklA8 ARG 35 HB2 0.02 0.02 0.03 -0.04 1.90 1.93 2dklA8 ARG 35 HB3 0.03 0.07 0.10 -0.04 1.80 1.95 2dklA8 ARG 35 HG2 0.02 -0.06 0.12 -0.04 1.67 1.71 2dklA8 ARG 35 HG3 0.02 0.03 -0.14 -0.04 1.67 1.54 2dklA8 ARG 35 HD2 0.02 0.01 -0.02 -0.04 3.22 3.19 2dklA8 ARG 35 HD3 0.02 0.03 0.02 -0.04 3.22 3.25 2dklA8 GLU 36 H 0.03 0.03 -0.21 -0.55 8.60 7.90 2dklA8 GLU 36 HA 0.01 0.05 0.31 -0.75 4.29 3.91 2dklA8 GLU 36 HB2 0.02 -0.02 0.08 -0.04 2.09 2.12 2dklA8 GLU 36 HB3 0.01 0.05 -0.03 -0.04 1.99 1.98 2dklA8 GLU 36 HG2 0.01 -0.04 0.04 -0.04 2.34 2.31 2dklA8 GLU 36 HG3 0.01 0.04 0.03 -0.04 2.34 2.38 2dklA8 PRO 37 HA -0.01 0.07 0.44 -0.51 4.44 4.42 2dklA8 PRO 37 HB2 -0.04 0.06 -0.07 -0.04 2.28 2.20 2dklA8 PRO 37 HB3 -0.01 0.06 0.05 -0.04 2.02 2.08 2dklA8 PRO 37 HG2 0.03 0.13 0.05 -0.04 2.03 2.20 2dklA8 PRO 37 HG3 0.03 0.08 0.04 -0.04 2.03 2.14 2dklA8 PRO 37 HD2 0.03 0.01 -0.43 -0.04 3.68 3.25 2dklA8 PRO 37 HD3 0.02 0.12 0.04 -0.04 3.65 3.79 2dklA8 ALA 38 H 0.02 0.42 -0.14 -0.55 8.40 8.15 2dklA8 ALA 38 HA -0.01 -0.02 0.26 -0.75 4.34 3.82 2dklA8 ALA 38 HB3 0.04 0.01 0.03 -0.04 1.41 1.45 2dklA8 GLU 39 H 0.01 0.52 -0.59 -0.55 8.60 7.99 2dklA8 GLU 39 HA -0.01 0.01 0.46 -0.75 4.29 4.00 2dklA8 GLU 39 HB2 0.00 -0.04 0.05 -0.04 2.09 2.06 2dklA8 GLU 39 HB3 0.00 0.18 0.13 -0.04 1.99 2.26 2dklA8 GLU 39 HG2 -0.01 -0.02 -0.26 -0.04 2.34 2.01 2dklA8 GLU 39 HG3 -0.01 -0.05 -0.02 -0.04 2.34 2.22 2dklA8 GLU 40 H -0.01 0.36 0.03 -0.55 8.60 8.44 2dklA8 GLU 40 HA -0.01 0.01 0.41 -0.75 4.29 3.94 2dklA8 GLU 40 HB2 -0.01 -0.01 0.24 -0.04 2.09 2.26 2dklA8 GLU 40 HB3 -0.01 -0.02 0.02 -0.04 1.99 1.93 2dklA8 GLU 40 HG2 -0.01 -0.05 0.06 -0.04 2.34 2.30 2dklA8 GLU 40 HG3 -0.00 0.32 0.16 -0.04 2.34 2.77 2dklA8 ALA 41 H -0.02 0.65 0.00 -0.55 8.40 8.48 2dklA8 ALA 41 HA -0.03 0.02 0.29 -0.75 4.34 3.87 2dklA8 ALA 41 HB3 -0.05 0.00 -0.02 -0.04 1.41 1.31 2dklA8 LEU 42 H -0.03 0.41 -0.20 -0.55 8.37 8.00 2dklA8 LEU 42 HA -0.03 -0.01 0.33 -0.75 4.35 3.89 2dklA8 LEU 42 HB2 -0.02 0.22 0.15 -0.04 1.64 1.95 2dklA8 LEU 42 HB3 -0.03 -0.09 -0.03 -0.04 1.64 1.45 2dklA8 LEU 42 HG -0.02 0.02 0.09 -0.04 1.64 1.69 2dklA8 LEU 42 HD13 -0.02 -0.02 -0.07 -0.04 0.93 0.78 2dklA8 LEU 42 HD23 -0.03 0.03 -0.20 -0.04 0.89 0.65 2dklA8 LYS 43 H -0.02 0.49 -0.21 -0.55 8.42 8.12 2dklA8 LYS 43 HA -0.03 -0.07 0.35 -0.75 4.32 3.82 2dklA8 LYS 43 HB2 -0.02 0.32 0.20 -0.04 1.87 2.33 2dklA8 LYS 43 HB3 -0.02 -0.07 0.03 -0.04 1.79 1.70 2dklA8 LYS 43 HG2 -0.02 0.05 0.12 -0.04 1.46 1.56 2dklA8 LYS 43 HG3 -0.02 -0.03 0.04 -0.04 1.46 1.41 2dklA8 LYS 43 HD2 -0.02 -0.01 0.03 -0.04 1.69 1.66 2dklA8 LYS 43 HD3 -0.03 -0.04 0.04 -0.04 1.68 1.61 2dklA8 LYS 43 HE2 -0.02 0.02 0.01 -0.04 2.99 2.96 2dklA8 LYS 43 HE3 -0.02 -0.01 0.00 -0.04 2.99 2.92 2dklA8 SER 44 H -0.02 0.60 -0.21 -0.55 8.46 8.28 2dklA8 SER 44 HA -0.02 0.04 0.64 -0.75 4.49 4.40 2dklA8 SER 44 HB2 -0.02 0.08 0.11 -0.04 3.95 4.07 2dklA8 SER 44 HB3 -0.02 -0.07 0.08 -0.04 3.93 3.88 2dklA8 ASN 45 H -0.02 0.59 -0.03 -0.55 8.53 8.52 2dklA8 ASN 45 HA -0.02 0.13 0.60 -0.75 4.76 4.72 2dklA8 ASN 45 HB2 -0.03 0.01 0.05 -0.04 2.88 2.87 2dklA8 ASN 45 HB3 -0.02 -0.18 0.13 -0.04 2.79 2.68 2dklA8 ASN 45 HD21 -0.03 0.18 -0.52 -0.04 7.03 6.62 2dklA8 ASN 45 HD22 -0.04 0.02 -0.16 -0.04 7.74 7.53 2dklA8 ASN 46 H -0.02 0.30 -0.86 -0.55 8.53 7.40 2dklA8 ASN 46 HA -0.02 0.07 0.25 -0.75 4.76 4.30 2dklA8 ASN 46 HB2 -0.02 -0.00 -0.37 -0.04 2.88 2.45 2dklA8 ASN 46 HB3 -0.02 -0.03 0.18 -0.04 2.79 2.88 2dklA8 ASN 46 HD21 -0.02 0.04 -0.07 -0.04 7.03 6.95 2dklA8 ASN 46 HD22 -0.01 -0.02 0.01 -0.04 7.74 7.68 2dklA8 MET 47 H -0.03 0.58 -0.44 -0.55 8.47 8.03 2dklA8 MET 47 HA -0.04 -0.07 0.14 -0.75 4.52 3.80 2dklA8 MET 47 HB2 -0.04 0.25 0.11 -0.04 2.15 2.43 2dklA8 MET 47 HB3 -0.05 -0.08 0.14 -0.04 2.03 1.99 2dklA8 MET 47 HG2 -0.04 -0.02 -0.33 -0.04 2.63 2.21 2dklA8 MET 47 HG3 -0.05 -0.00 -0.16 -0.04 2.56 2.31 2dklA8 MET 47 HE3 -0.04 0.00 -0.11 -0.04 2.10 1.91 2dklA8 ASN 48 H -0.03 0.24 -0.18 -0.55 8.53 8.02 2dklA8 ASN 48 HA -0.02 0.15 0.88 -0.75 4.76 5.02 2dklA8 ASN 48 HB2 -0.02 0.09 0.14 -0.04 2.88 3.05 2dklA8 ASN 48 HB3 -0.02 -0.30 0.01 -0.04 2.79 2.45 2dklA8 ASN 48 HD21 -0.01 -0.15 -0.00 -0.04 7.03 6.82 2dklA8 ASN 48 HD22 -0.01 0.03 -0.03 -0.04 7.74 7.69 2dklA8 LEU 49 H -0.01 0.19 0.16 -0.55 8.37 8.17 2dklA8 LEU 49 HA -0.01 0.19 0.62 -0.75 4.35 4.40 2dklA8 LEU 49 HB2 -0.01 0.09 0.15 -0.04 1.64 1.83 2dklA8 LEU 49 HB3 0.00 -0.09 0.19 -0.04 1.64 1.70 2dklA8 LEU 49 HG 0.01 -0.04 -0.05 -0.04 1.64 1.53 2dklA8 LEU 49 HD13 0.01 0.02 0.02 -0.04 0.93 0.94 2dklA8 LEU 49 HD23 0.01 0.02 0.02 -0.04 0.89 0.90 2dklA8 ASP 50 H -0.00 0.16 0.13 -0.55 8.40 8.14 2dklA8 ASP 50 HA -0.00 0.07 0.36 -0.75 4.63 4.30 2dklA8 ASP 50 HB2 -0.00 0.06 0.07 -0.04 2.71 2.80 2dklA8 ASP 50 HB3 -0.00 0.02 0.16 -0.04 2.70 2.84 2dklA8 GLN 51 H -0.01 0.02 -0.42 -0.55 8.47 7.51 2dklA8 GLN 51 HA -0.02 0.09 0.36 -0.75 4.36 4.04 2dklA8 GLN 51 HB2 -0.02 0.01 -0.02 -0.04 2.15 2.07 2dklA8 GLN 51 HB3 -0.02 0.07 -0.05 -0.04 2.02 1.97 2dklA8 GLN 51 HG2 -0.01 -0.12 -0.03 -0.04 2.40 2.19 2dklA8 GLN 51 HG3 -0.02 0.09 -0.02 -0.04 2.39 2.41 2dklA8 GLN 51 HE21 -0.01 -0.06 -0.08 -0.04 6.97 6.78 2dklA8 GLN 51 HE22 -0.01 0.04 -0.04 -0.04 7.69 7.63 2dklA8 ALA 52 H -0.03 0.18 -0.41 -0.55 8.40 7.59 2dklA8 ALA 52 HA -0.05 0.01 0.29 -0.75 4.34 3.84 2dklA8 ALA 52 HB3 -0.03 0.01 0.14 -0.04 1.41 1.48 2dklA8 MET 53 H -0.04 0.69 -0.02 -0.55 8.47 8.56 2dklA8 MET 53 HA -0.16 0.01 0.32 -0.75 4.52 3.93 2dklA8 MET 53 HB2 -0.01 0.08 0.09 -0.04 2.15 2.27 2dklA8 MET 53 HB3 -0.02 -0.01 -0.05 -0.04 2.03 1.92 2dklA8 MET 53 HG2 0.10 0.02 -0.00 -0.04 2.63 2.70 2dklA8 MET 53 HG3 0.02 -0.01 0.02 -0.04 2.56 2.55 2dklA8 MET 53 HE3 0.06 -0.00 -0.03 -0.04 2.10 2.09 2dklA8 SER 54 H -0.04 0.45 -0.19 -0.55 8.46 8.13 2dklA8 SER 54 HA -0.05 -0.02 0.36 -0.75 4.49 4.03 2dklA8 SER 54 HB2 -0.02 0.05 0.14 -0.04 3.95 4.07 2dklA8 SER 54 HB3 -0.03 0.10 0.08 -0.04 3.93 4.04 2dklA8 ALA 55 H -0.06 0.55 -0.21 -0.55 8.40 8.13 2dklA8 ALA 55 HA -0.05 -0.03 0.35 -0.75 4.34 3.85 2dklA8 ALA 55 HB3 -0.05 0.01 0.09 -0.04 1.41 1.42 2dklA8 LEU 56 H -0.15 0.48 -0.45 -0.55 8.37 7.71 2dklA8 LEU 56 HA -0.13 0.04 0.64 -0.75 4.35 4.14 2dklA8 LEU 56 HB2 -0.51 0.08 0.16 -0.04 1.64 1.32 2dklA8 LEU 56 HB3 -0.36 -0.06 -0.01 -0.04 1.64 1.18 2dklA8 LEU 56 HG -0.16 0.26 -0.09 -0.04 1.64 1.61 2dklA8 LEU 56 HD13 -0.27 -0.04 -0.16 -0.04 0.93 0.42 2dklA8 LEU 56 HD23 -0.10 -0.03 -0.18 -0.04 0.89 0.53 2dklA8 LEU 57 H -0.25 0.65 0.18 -0.55 8.37 8.40 2dklA8 LEU 57 HA -0.10 0.09 0.34 -0.75 4.35 3.93 2dklA8 LEU 57 HB2 -0.07 -0.02 0.10 -0.04 1.64 1.61 2dklA8 LEU 57 HB3 -0.02 0.00 -0.05 -0.04 1.64 1.54 2dklA8 LEU 57 HG -0.16 -0.02 -0.01 -0.04 1.64 1.42 2dklA8 LEU 57 HD13 0.04 -0.04 -0.12 -0.04 0.93 0.77 2dklA8 LEU 57 HD23 0.16 0.01 -0.05 -0.04 0.89 0.96 2dklA8 GLU 58 H -0.07 0.59 -0.31 -0.55 8.60 8.26 2dklA8 GLU 58 HA -0.02 -0.02 0.30 -0.75 4.29 3.80 2dklA8 GLU 58 HB2 -0.04 0.07 0.05 -0.04 2.09 2.12 2dklA8 GLU 58 HB3 -0.02 -0.05 -0.07 -0.04 1.99 1.80 2dklA8 GLU 58 HG2 -0.03 0.07 0.02 -0.04 2.34 2.36 2dklA8 GLU 58 HG3 -0.02 -0.07 -0.07 -0.04 2.34 2.13 2dklA8 LYS 59 H -0.05 0.26 -0.17 -0.55 8.42 7.90 2dklA8 LYS 59 HA -0.02 -0.05 0.37 -0.75 4.32 3.86 2dklA8 LYS 59 HB2 -0.05 0.04 0.19 -0.04 1.87 2.01 2dklA8 LYS 59 HB3 -0.03 -0.10 0.07 -0.04 1.79 1.68 2dklA8 LYS 59 HG2 -0.04 0.05 0.21 -0.04 1.46 1.63 2dklA8 LYS 59 HG3 -0.04 -0.02 0.16 -0.04 1.46 1.52 2dklA8 LYS 59 HD2 -0.03 -0.05 0.04 -0.04 1.69 1.62 2dklA8 LYS 59 HD3 -0.02 -0.05 0.05 -0.04 1.68 1.62 2dklA8 LYS 59 HE2 -0.02 0.01 -0.03 -0.04 2.99 2.91 2dklA8 LYS 59 HE3 -0.02 -0.02 0.01 -0.04 2.99 2.91 2dklA8 LYS 60 H -0.04 0.69 -0.19 -0.55 8.42 8.32 2dklA8 LYS 60 HA 0.00 0.05 0.85 -0.75 4.32 4.47 2dklA8 LYS 60 HB2 -0.01 0.03 0.05 -0.04 1.87 1.89 2dklA8 LYS 60 HB3 0.04 -0.02 -0.07 -0.04 1.79 1.70 2dklA8 LYS 60 HG2 -0.01 -0.04 -0.19 -0.04 1.46 1.18 2dklA8 LYS 60 HG3 0.01 -0.07 -0.03 -0.04 1.46 1.32 2dklA8 LYS 60 HD2 0.03 -0.03 -0.02 -0.04 1.69 1.62 2dklA8 LYS 60 HD3 0.01 0.07 0.01 -0.04 1.68 1.73 2dklA8 LYS 60 HE2 0.01 -0.06 -0.03 -0.04 2.99 2.87 2dklA8 LYS 60 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.92 2dklA8 VAL 61 H 0.01 0.12 0.11 -0.55 8.24 7.93 2dklA8 VAL 61 HA 0.02 0.17 0.59 -0.75 4.13 4.15 2dklA8 VAL 61 HB 0.01 0.08 0.11 -0.04 2.12 2.28 2dklA8 VAL 61 HG13 0.01 -0.03 0.13 -0.04 0.97 1.04 2dklA8 VAL 61 HG23 0.01 -0.01 -0.09 -0.04 0.95 0.82 2dklA8 ASP 62 H 0.04 0.28 0.28 -0.55 8.40 8.46 2dklA8 ASP 62 HA 0.03 0.13 0.77 -0.75 4.63 4.81 2dklA8 ASP 62 HB2 0.05 -0.05 0.04 -0.04 2.71 2.71 2dklA8 ASP 62 HB3 0.08 0.06 -0.25 -0.04 2.70 2.55 2dklA8 VAL 63 H 0.02 0.15 0.11 -0.55 8.24 7.97 2dklA8 VAL 63 HA 0.02 0.11 0.71 -0.75 4.13 4.21 2dklA8 VAL 63 HB 0.01 0.00 0.22 -0.04 2.12 2.31 2dklA8 VAL 63 HG13 0.01 -0.00 -0.10 -0.04 0.97 0.83 2dklA8 VAL 63 HG23 0.01 0.01 -0.00 -0.04 0.95 0.93 2dklA8 ASP 64 H 0.03 0.34 0.22 -0.55 8.40 8.44 2dklA8 ASP 64 HA 0.01 0.06 0.50 -0.75 4.63 4.45 2dklA8 ASP 64 HB2 0.04 0.07 -0.46 -0.04 2.71 2.31 2dklA8 ASP 64 HB3 0.07 -0.03 -0.21 -0.04 2.70 2.49 2dklA8 LYS 65 H 0.01 0.17 0.10 -0.55 8.42 8.15 2dklA8 LYS 65 HA 0.02 0.08 0.76 -0.75 4.32 4.42 2dklA8 LYS 65 HB2 0.01 -0.02 0.18 -0.04 1.87 1.99 2dklA8 LYS 65 HB3 0.01 0.11 0.01 -0.04 1.79 1.88 2dklA8 LYS 65 HG2 0.01 -0.03 -0.06 -0.04 1.46 1.34 2dklA8 LYS 65 HG3 0.01 -0.00 0.02 -0.04 1.46 1.44 2dklA8 LYS 65 HD2 0.01 -0.02 0.01 -0.04 1.69 1.64 2dklA8 LYS 65 HD3 0.01 0.04 0.02 -0.04 1.68 1.71 2dklA8 LYS 65 HE2 0.01 0.01 0.05 -0.04 2.99 3.02 2dklA8 LYS 65 HE3 0.01 -0.02 0.03 -0.04 2.99 2.97 2dklA8 ARG 66 H 0.02 0.15 0.18 -0.55 8.46 8.26 2dklA8 ARG 66 HA 0.04 0.00 0.33 -0.75 4.34 3.95 2dklA8 ARG 66 HB2 0.02 -0.05 0.04 -0.04 1.90 1.86 2dklA8 ARG 66 HB3 0.02 0.06 0.11 -0.04 1.80 1.95 2dklA8 ARG 66 HG2 0.01 -0.00 0.12 -0.04 1.67 1.76 2dklA8 ARG 66 HG3 0.01 0.01 -0.10 -0.04 1.67 1.55 2dklA8 ARG 66 HD2 0.01 -0.00 -0.01 -0.04 3.22 3.18 2dklA8 ARG 66 HD3 0.01 -0.03 -0.03 -0.04 3.22 3.13 2dklA8 GLY 67 H 0.03 0.04 0.06 -0.55 8.43 8.01 2dklA8 GLY 67 HA2 0.01 -0.07 0.35 -0.51 4.01 3.80 2dklA8 GLY 67 HA3 0.01 0.25 0.89 -0.51 4.01 4.65 2dklA8 LEU 68 H 0.02 0.10 0.09 -0.55 8.37 8.02 2dklA8 LEU 68 HA 0.01 0.11 0.51 -0.75 4.35 4.23 2dklA8 LEU 68 HB2 0.02 -0.02 0.10 -0.04 1.64 1.70 2dklA8 LEU 68 HB3 0.01 -0.03 0.18 -0.04 1.64 1.76 2dklA8 LEU 68 HG 0.00 0.07 -0.20 -0.04 1.64 1.46 2dklA8 LEU 68 HD13 0.01 0.01 -0.02 -0.04 0.93 0.90 2dklA8 LEU 68 HD23 0.01 -0.01 0.00 -0.04 0.89 0.85 2dklA8 GLY 69 H -0.00 0.28 0.26 -0.55 8.43 8.43 2dklA8 GLY 69 HA2 -0.01 0.05 0.29 -0.51 4.01 3.84 2dklA8 GLY 69 HA3 -0.02 0.00 0.33 -0.51 4.01 3.81 2dklA8 VAL 70 H -0.00 0.14 -0.38 -0.55 8.24 7.44 2dklA8 VAL 70 HA -0.01 0.11 0.54 -0.75 4.13 4.01 2dklA8 VAL 70 HB 0.00 0.01 -0.06 -0.04 2.12 2.04 2dklA8 VAL 70 HG13 0.00 -0.01 -0.12 -0.04 0.97 0.80 2dklA8 VAL 70 HG23 0.00 -0.01 0.04 -0.04 0.95 0.94 2dklA8 THR 71 H -0.03 0.27 0.25 -0.55 8.28 8.23 2dklA8 THR 71 HA 0.00 0.13 0.67 -0.75 4.39 4.43 2dklA8 THR 71 HB -0.01 -0.04 0.10 -0.04 4.32 4.33 2dklA8 THR 71 HG23 -0.02 0.08 -0.26 -0.04 1.22 0.98 2dklA8 ASP 72 H 0.02 0.16 0.15 -0.55 8.40 8.19 2dklA8 ASP 72 HA 0.12 0.19 0.92 -0.75 4.63 5.11 2dklA8 ASP 72 HB2 0.04 0.03 -0.00 -0.04 2.71 2.74 2dklA8 ASP 72 HB3 0.04 -0.01 0.11 -0.04 2.70 2.79 2dklA8 HIS 73 H 0.24 0.30 0.18 -0.55 8.41 8.59 2dklA8 HIS 73 HA 0.00 0.10 0.61 -0.75 4.63 4.59 2dklA8 HIS 73 HB2 0.00 -0.04 0.08 -0.04 3.26 3.26 2dklA8 HIS 73 HB3 0.00 0.12 -0.23 -0.04 3.20 3.05 2dklA8 HIS 73 HD2 0.00 -0.04 0.04 -0.04 6.97 6.93 2dklA8 HIS 73 HE1 0.00 -0.01 -0.04 -0.04 7.75 7.66 2dklA8 ASN 74 H 0.02 0.16 0.13 -0.55 8.53 8.30 2dklA8 ASN 74 HA -0.05 0.03 0.32 -0.75 4.76 4.30 2dklA8 ASN 74 HB2 -0.12 0.01 0.20 -0.04 2.88 2.93 2dklA8 ASN 74 HB3 -0.11 -0.01 0.06 -0.04 2.79 2.68 2dklA8 ASN 74 HD21 -0.18 -0.05 0.16 -0.04 7.03 6.93 2dklA8 ASN 74 HD22 -0.35 -0.03 -0.02 -0.04 7.74 7.30 2dklA8 GLY 75 H -0.02 0.02 -0.48 -0.55 8.43 7.40 2dklA8 GLY 75 HA2 -0.04 0.18 0.96 -0.51 4.01 4.60 2dklA8 GLY 75 HA3 -0.02 0.03 0.17 -0.51 4.01 3.68 2dklA8 MET 76 H -0.02 0.18 0.11 -0.55 8.47 8.19 2dklA8 MET 76 HA -0.01 0.08 0.62 -0.75 4.52 4.46 2dklA8 MET 76 HB2 -0.01 0.01 0.07 -0.04 2.15 2.18 2dklA8 MET 76 HB3 -0.01 0.01 0.16 -0.04 2.03 2.15 2dklA8 MET 76 HG2 -0.00 0.00 -0.01 -0.04 2.63 2.57 2dklA8 MET 76 HG3 -0.01 0.01 -0.02 -0.04 2.56 2.51 2dklA8 MET 76 HE3 -0.00 0.00 -0.04 -0.04 2.10 2.02 2dklA8 ALA 77 H 0.00 0.23 0.07 -0.55 8.40 8.15 2dklA8 ALA 77 HA 0.00 0.06 0.53 -0.75 4.34 4.18 2dklA8 ALA 77 HB3 0.00 0.02 -0.10 -0.04 1.41 1.29 2dklA8 ALA 78 H 0.00 0.24 0.02 -0.55 8.40 8.11 2dklA8 ALA 78 HA 0.00 0.10 0.67 -0.75 4.34 4.36 2dklA8 ALA 78 HB3 0.00 0.01 -0.10 -0.04 1.41 1.28 2dklA8 LYS 79 H 0.00 0.14 0.06 -0.55 8.42 8.07 2dklA8 LYS 79 HA 0.00 0.01 0.34 -0.75 4.32 3.92 2dklA8 LYS 79 HB2 0.00 -0.01 0.16 -0.04 1.87 1.98 2dklA8 LYS 79 HB3 0.00 0.01 0.17 -0.04 1.79 1.93 2dklA8 LYS 79 HG2 0.00 0.01 0.01 -0.04 1.46 1.44 2dklA8 LYS 79 HG3 0.00 0.00 0.02 -0.04 1.46 1.44 2dklA8 LYS 79 HD2 0.00 0.01 -0.06 -0.04 1.69 1.60 2dklA8 LYS 79 HD3 0.00 -0.02 -0.08 -0.04 1.68 1.54 2dklA8 LYS 79 HE2 0.00 0.01 -0.77 -0.04 2.99 2.19 2dklA8 LYS 79 HE3 0.00 0.02 -0.17 -0.04 2.99 2.79 2dklA8 SER 80 H 0.00 0.17 0.28 -0.55 8.46 8.37 2dklA8 SER 80 HA 0.00 0.03 0.70 -0.75 4.49 4.47 2dklA8 SER 80 HB2 0.00 -0.06 0.04 -0.04 3.95 3.89 2dklA8 SER 80 HB3 0.00 0.05 -0.22 -0.04 3.93 3.72 2dklA8 GLY 81 H 0.00 0.11 -0.01 -0.55 8.43 7.98 2dklA8 GLY 81 HA2 0.00 0.07 0.42 -0.51 4.01 3.99 2dklA8 GLY 81 HA3 0.00 0.05 0.48 -0.51 4.01 4.03 2dklA8 PRO 82 HA 0.00 0.08 0.44 -0.51 4.44 4.46 2dklA8 PRO 82 HB2 0.00 0.01 -0.01 -0.04 2.28 2.24 2dklA8 PRO 82 HB3 0.00 0.03 0.10 -0.04 2.02 2.11 2dklA8 PRO 82 HG2 0.00 0.04 -0.01 -0.04 2.03 2.02 2dklA8 PRO 82 HG3 0.00 0.05 0.04 -0.04 2.03 2.08 2dklA8 PRO 82 HD2 0.00 0.14 0.15 -0.04 3.68 3.93 2dklA8 PRO 82 HD3 0.00 0.07 0.13 -0.04 3.65 3.81 2dklA8 SER 83 H 0.00 0.17 0.11 -0.55 8.46 8.20 2dklA8 SER 83 HA 0.00 0.10 0.76 -0.75 4.49 4.59 2dklA8 SER 83 HB2 0.00 -0.05 0.05 -0.04 3.95 3.92 2dklA8 SER 83 HB3 0.00 0.06 -0.00 -0.04 3.93 3.94 2dklA8 SER 84 H 0.00 0.14 0.10 -0.55 8.46 8.15 2dklA8 SER 84 HA 0.00 0.15 0.67 -0.75 4.49 4.56 2dklA8 SER 84 HB2 0.00 -0.03 0.12 -0.04 3.95 3.99 2dklA8 SER 84 HB3 0.00 0.01 0.05 -0.04 3.93 3.95 2dklA8 GLY 85 H 0.00 0.14 0.07 -0.55 8.43 8.09 2dklA8 GLY 85 HA2 0.00 0.04 0.19 -0.51 4.01 3.73 2dklA8 GLY 85 HA3 0.00 0.20 0.50 -0.51 4.01 4.20