============================================================================= 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 17.853 6.516 -0.973 -99.200 -91.000 TRP6 19 1.020 16.755 6.453 -3.060 -99.200 -91.000 PHE 33 1.000 -4.322 0.857 -2.713 -99.200 -91.000 HIS 73 0.900 -13.660 8.388 -21.299 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dklA13 GLY 1 HA2 0.00 -0.04 0.20 -0.51 4.01 3.66 2dklA13 GLY 1 HA3 0.00 -0.07 0.16 -0.51 4.01 3.59 2dklA13 SER 2 H 0.00 0.14 0.08 -0.55 8.46 8.13 2dklA13 SER 2 HA -0.00 0.17 0.85 -0.75 4.49 4.75 2dklA13 SER 2 HB2 -0.00 -0.11 0.07 -0.04 3.95 3.87 2dklA13 SER 2 HB3 0.00 0.02 0.01 -0.04 3.93 3.92 2dklA13 SER 3 H -0.00 0.10 0.12 -0.55 8.46 8.13 2dklA13 SER 3 HA -0.00 0.12 0.37 -0.75 4.49 4.22 2dklA13 SER 3 HB2 -0.00 -0.06 0.14 -0.04 3.95 3.98 2dklA13 SER 3 HB3 -0.00 0.02 -0.10 -0.04 3.93 3.80 2dklA13 GLY 4 H -0.00 0.03 -0.04 -0.55 8.43 7.87 2dklA13 GLY 4 HA2 -0.00 -0.01 0.32 -0.51 4.01 3.81 2dklA13 GLY 4 HA3 -0.00 0.16 0.51 -0.51 4.01 4.17 2dklA13 SER 5 H -0.00 0.44 0.23 -0.55 8.46 8.58 2dklA13 SER 5 HA -0.00 0.00 0.40 -0.75 4.49 4.14 2dklA13 SER 5 HB2 -0.00 -0.01 0.04 -0.04 3.95 3.93 2dklA13 SER 5 HB3 -0.00 0.19 -0.08 -0.04 3.93 4.00 2dklA13 SER 6 H -0.00 0.22 0.17 -0.55 8.46 8.31 2dklA13 SER 6 HA -0.00 0.19 0.75 -0.75 4.49 4.67 2dklA13 SER 6 HB2 -0.00 -0.01 0.01 -0.04 3.95 3.90 2dklA13 SER 6 HB3 -0.00 0.13 -0.14 -0.04 3.93 3.88 2dklA13 GLY 7 H 0.00 0.19 0.07 -0.55 8.43 8.14 2dklA13 GLY 7 HA2 -0.00 0.15 0.60 -0.51 4.01 4.24 2dklA13 GLY 7 HA3 0.00 0.04 0.37 -0.51 4.01 3.91 2dklA13 GLY 8 H -0.01 0.41 -0.07 -0.55 8.43 8.22 2dklA13 GLY 8 HA2 -0.03 0.06 0.47 -0.51 4.01 4.00 2dklA13 GLY 8 HA3 -0.02 0.02 0.31 -0.51 4.01 3.81 2dklA13 MET 9 H -0.03 0.40 0.25 -0.55 8.47 8.54 2dklA13 MET 9 HA -0.02 0.01 0.43 -0.75 4.52 4.18 2dklA13 MET 9 HB2 -0.01 0.18 -0.31 -0.04 2.15 1.97 2dklA13 MET 9 HB3 -0.01 0.02 -0.18 -0.04 2.03 1.83 2dklA13 MET 9 HG2 -0.01 -0.17 0.07 -0.04 2.63 2.48 2dklA13 MET 9 HG3 -0.01 0.04 0.08 -0.04 2.56 2.63 2dklA13 MET 9 HE3 0.00 -0.01 -0.02 -0.04 2.10 2.03 2dklA13 LYS 10 H -0.02 0.15 0.11 -0.55 8.42 8.10 2dklA13 LYS 10 HA -0.01 0.01 0.30 -0.75 4.32 3.86 2dklA13 LYS 10 HB2 0.00 0.28 0.01 -0.04 1.87 2.12 2dklA13 LYS 10 HB3 0.01 -0.04 0.23 -0.04 1.79 1.95 2dklA13 LYS 10 HG2 0.00 -0.01 0.02 -0.04 1.46 1.43 2dklA13 LYS 10 HG3 0.00 -0.02 -0.20 -0.04 1.46 1.20 2dklA13 LYS 10 HD2 0.02 -0.02 0.02 -0.04 1.69 1.67 2dklA13 LYS 10 HD3 0.01 0.00 -0.02 -0.04 1.68 1.64 2dklA13 LYS 10 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.94 2dklA13 LYS 10 HE3 0.01 0.01 -0.08 -0.04 2.99 2.89 2dklA13 THR 11 H -0.06 0.05 -0.22 -0.55 8.28 7.50 2dklA13 THR 11 HA -0.17 0.17 0.82 -0.75 4.39 4.46 2dklA13 THR 11 HB -0.20 0.11 0.04 -0.04 4.32 4.23 2dklA13 THR 11 HG23 -0.11 -0.00 -0.14 -0.04 1.22 0.93 2dklA13 SER 12 H -0.10 0.20 -0.03 -0.55 8.46 7.97 2dklA13 SER 12 HA -0.04 -0.05 0.27 -0.75 4.49 3.92 2dklA13 SER 12 HB2 -0.08 0.05 0.03 -0.04 3.95 3.91 2dklA13 SER 12 HB3 0.00 -0.08 0.04 -0.04 3.93 3.85 2dklA13 GLY 13 H -0.03 -0.01 0.16 -0.55 8.43 8.00 2dklA13 GLY 13 HA2 -0.06 0.17 0.53 -0.51 4.01 4.14 2dklA13 GLY 13 HA3 -0.03 -0.06 0.38 -0.51 4.01 3.80 2dklA13 LYS 14 H -0.00 -0.04 0.06 -0.55 8.42 7.88 2dklA13 LYS 14 HA 0.01 0.15 0.43 -0.75 4.32 4.15 2dklA13 LYS 14 HB2 0.03 -0.06 0.04 -0.04 1.87 1.84 2dklA13 LYS 14 HB3 0.05 0.00 -0.00 -0.04 1.79 1.80 2dklA13 LYS 14 HG2 0.02 0.03 0.02 -0.04 1.46 1.49 2dklA13 LYS 14 HG3 0.01 0.06 0.03 -0.04 1.46 1.52 2dklA13 LYS 14 HD2 0.01 0.06 -0.01 -0.04 1.69 1.71 2dklA13 LYS 14 HD3 0.00 -0.15 0.05 -0.04 1.68 1.55 2dklA13 LYS 14 HE2 0.02 -0.06 0.03 -0.04 2.99 2.94 2dklA13 LYS 14 HE3 0.02 0.04 0.01 -0.04 2.99 3.01 2dklA13 GLN 15 H 0.07 0.14 0.07 -0.55 8.47 8.19 2dklA13 GLN 15 HA 0.22 0.20 0.75 -0.75 4.36 4.77 2dklA13 GLN 15 HB2 0.10 0.05 0.07 -0.04 2.15 2.33 2dklA13 GLN 15 HB3 0.12 -0.03 0.22 -0.04 2.02 2.28 2dklA13 GLN 15 HG2 0.22 -0.03 -0.06 -0.04 2.40 2.49 2dklA13 GLN 15 HG3 0.49 0.05 -0.02 -0.04 2.39 2.88 2dklA13 GLN 15 HE21 0.12 0.04 -0.02 -0.04 6.97 7.07 2dklA13 GLN 15 HE22 0.10 0.00 -0.01 -0.04 7.69 7.75 2dklA13 ASP 16 H 0.46 0.27 -0.01 -0.55 8.40 8.58 2dklA13 ASP 16 HA 0.13 0.21 0.68 -0.75 4.63 4.90 2dklA13 ASP 16 HB2 0.36 -0.04 0.04 -0.04 2.71 3.03 2dklA13 ASP 16 HB3 0.12 -0.13 0.16 -0.04 2.70 2.81 2dklA13 GLU 17 H -0.00 0.16 0.19 -0.55 8.60 8.40 2dklA13 GLU 17 HA -0.32 0.23 0.74 -0.75 4.29 4.18 2dklA13 GLU 17 HB2 -0.07 -0.00 0.10 -0.04 2.09 2.08 2dklA13 GLU 17 HB3 -0.13 0.06 0.06 -0.04 1.99 1.94 2dklA13 GLU 17 HG2 -0.04 -0.02 -0.04 -0.04 2.34 2.20 2dklA13 GLU 17 HG3 -0.05 0.05 0.02 -0.04 2.34 2.32 2dklA13 ALA 18 H -0.03 0.03 0.06 -0.55 8.40 7.92 2dklA13 ALA 18 HA -0.06 0.15 0.42 -0.75 4.34 4.10 2dklA13 ALA 18 HB3 0.04 0.04 0.07 -0.04 1.41 1.51 2dklA13 TRP 19 H 0.14 0.03 -0.26 -0.55 7.97 7.34 2dklA13 TRP 19 HA 0.00 0.11 0.39 -0.75 4.62 4.37 2dklA13 TRP 19 HB2 0.00 0.10 0.09 -0.04 3.23 3.38 2dklA13 TRP 19 HB3 0.00 -0.07 0.07 -0.04 3.23 3.19 2dklA13 TRP 19 HD1 0.00 -0.32 0.04 -0.04 7.22 6.90 2dklA13 TRP 19 HE1 0.00 -0.05 0.02 -0.04 10.20 10.12 2dklA13 TRP 19 HE3 0.00 -0.04 -0.32 -0.04 7.59 7.19 2dklA13 TRP 19 HZ2 0.00 0.01 -0.02 -0.04 7.44 7.39 2dklA13 TRP 19 HZ3 0.00 -0.01 -0.02 -0.04 7.13 7.06 2dklA13 TRP 19 HH2 0.00 0.01 -0.02 -0.04 7.19 7.15 2dklA13 ILE 20 H -1.20 0.09 -0.52 -0.55 8.25 6.06 2dklA13 ILE 20 HA -1.52 0.06 0.42 -0.75 4.18 2.39 2dklA13 ILE 20 HB -0.69 0.16 0.16 -0.04 1.89 1.47 2dklA13 ILE 20 HG12 -2.08 -0.01 0.03 -0.04 1.49 -0.62 2dklA13 ILE 20 HG13 -2.58 0.07 0.09 -0.04 1.21 -1.25 2dklA13 ILE 20 HG23 -0.41 -0.00 -0.11 -0.04 0.93 0.37 2dklA13 ILE 20 HD13 -0.31 0.01 0.01 -0.04 0.88 0.54 2dklA13 MET 21 H -0.30 0.45 -0.13 -0.55 8.47 7.94 2dklA13 MET 21 HA -0.13 0.01 0.31 -0.75 4.52 3.96 2dklA13 MET 21 HB2 -0.10 0.00 0.12 -0.04 2.15 2.14 2dklA13 MET 21 HB3 -0.07 0.24 0.13 -0.04 2.03 2.29 2dklA13 MET 21 HG2 -0.03 -0.01 -0.20 -0.04 2.63 2.36 2dklA13 MET 21 HG3 -0.05 -0.04 0.00 -0.04 2.56 2.44 2dklA13 MET 21 HE3 -0.03 0.01 0.04 -0.04 2.10 2.08 2dklA13 SER 22 H -0.04 0.28 -0.64 -0.55 8.46 7.52 2dklA13 SER 22 HA 0.02 -0.01 0.39 -0.75 4.49 4.13 2dklA13 SER 22 HB2 0.14 0.34 0.17 -0.04 3.95 4.56 2dklA13 SER 22 HB3 0.09 -0.04 0.01 -0.04 3.93 3.94 2dklA13 ARG 23 H -0.00 0.46 -0.01 -0.55 8.46 8.35 2dklA13 ARG 23 HA 0.08 -0.01 0.39 -0.75 4.34 4.04 2dklA13 ARG 23 HB2 -0.09 0.19 0.18 -0.04 1.90 2.14 2dklA13 ARG 23 HB3 0.03 -0.04 0.01 -0.04 1.80 1.76 2dklA13 ARG 23 HG2 0.26 -0.03 0.10 -0.04 1.67 1.95 2dklA13 ARG 23 HG3 0.15 0.04 0.16 -0.04 1.67 1.97 2dklA13 ARG 23 HD2 0.55 -0.01 0.02 -0.04 3.22 3.74 2dklA13 ARG 23 HD3 0.06 -0.00 0.03 -0.04 3.22 3.26 2dklA13 LEU 24 H -0.05 0.34 -0.30 -0.55 8.37 7.82 2dklA13 LEU 24 HA -0.00 -0.00 0.40 -0.75 4.35 3.99 2dklA13 LEU 24 HB2 -0.03 0.17 0.02 -0.04 1.64 1.76 2dklA13 LEU 24 HB3 -0.02 -0.07 -0.00 -0.04 1.64 1.51 2dklA13 LEU 24 HG -0.08 0.01 -0.02 -0.04 1.64 1.51 2dklA13 LEU 24 HD13 -0.07 0.02 -0.05 -0.04 0.93 0.80 2dklA13 LEU 24 HD23 -0.04 -0.02 -0.03 -0.04 0.89 0.77 2dklA13 ILE 25 H 0.00 0.38 -0.31 -0.55 8.25 7.77 2dklA13 ILE 25 HA 0.03 -0.00 0.42 -0.75 4.18 3.87 2dklA13 ILE 25 HB 0.03 0.13 0.20 -0.04 1.89 2.21 2dklA13 ILE 25 HG12 -0.00 0.30 0.08 -0.04 1.49 1.83 2dklA13 ILE 25 HG13 0.01 -0.09 -0.05 -0.04 1.21 1.04 2dklA13 ILE 25 HG23 0.03 -0.03 -0.05 -0.04 0.93 0.84 2dklA13 ILE 25 HD13 0.01 -0.01 -0.24 -0.04 0.88 0.60 2dklA13 LYS 26 H 0.03 0.61 -0.02 -0.55 8.42 8.49 2dklA13 LYS 26 HA 0.03 -0.01 0.32 -0.75 4.32 3.90 2dklA13 LYS 26 HB2 0.04 0.02 0.12 -0.04 1.87 2.02 2dklA13 LYS 26 HB3 0.03 0.06 0.15 -0.04 1.79 1.99 2dklA13 LYS 26 HG2 0.02 -0.02 -0.13 -0.04 1.46 1.29 2dklA13 LYS 26 HG3 0.03 -0.02 0.01 -0.04 1.46 1.44 2dklA13 LYS 26 HD2 0.04 0.01 0.02 -0.04 1.69 1.71 2dklA13 LYS 26 HD3 0.03 -0.00 -0.04 -0.04 1.68 1.62 2dklA13 LYS 26 HE2 0.02 0.01 -0.01 -0.04 2.99 2.97 2dklA13 LYS 26 HE3 0.02 0.00 -0.03 -0.04 2.99 2.94 2dklA13 GLN 27 H 0.03 0.33 -0.18 -0.55 8.47 8.10 2dklA13 GLN 27 HA 0.02 0.01 0.34 -0.75 4.36 3.98 2dklA13 GLN 27 HB2 0.03 0.19 0.12 -0.04 2.15 2.44 2dklA13 GLN 27 HB3 0.03 -0.05 -0.01 -0.04 2.02 1.95 2dklA13 GLN 27 HG2 0.02 0.03 0.09 -0.04 2.40 2.50 2dklA13 GLN 27 HG3 0.02 -0.01 0.05 -0.04 2.39 2.40 2dklA13 GLN 27 HE21 0.02 -0.01 0.02 -0.04 6.97 6.95 2dklA13 GLN 27 HE22 0.01 -0.01 0.02 -0.04 7.69 7.67 2dklA13 LEU 28 H 0.05 0.35 -0.25 -0.55 8.37 7.97 2dklA13 LEU 28 HA 0.14 -0.03 0.48 -0.75 4.35 4.19 2dklA13 LEU 28 HB2 0.08 0.19 0.24 -0.04 1.64 2.11 2dklA13 LEU 28 HB3 0.19 -0.01 -0.01 -0.04 1.64 1.77 2dklA13 LEU 28 HG 0.21 -0.05 0.04 -0.04 1.64 1.80 2dklA13 LEU 28 HD13 0.06 0.00 0.02 -0.04 0.93 0.97 2dklA13 LEU 28 HD23 0.03 -0.01 0.00 -0.04 0.89 0.87 2dklA13 THR 29 H 0.05 0.75 0.07 -0.55 8.28 8.59 2dklA13 THR 29 HA 0.02 0.20 0.45 -0.75 4.39 4.30 2dklA13 THR 29 HB 0.01 -0.08 0.07 -0.04 4.32 4.29 2dklA13 THR 29 HG23 0.04 -0.05 -0.07 -0.04 1.22 1.10 2dklA13 ASP 30 H 0.00 0.41 -0.71 -0.55 8.40 7.55 2dklA13 ASP 30 HA -0.03 0.07 0.63 -0.75 4.63 4.55 2dklA13 ASP 30 HB2 -0.00 0.16 0.11 -0.04 2.71 2.94 2dklA13 ASP 30 HB3 -0.01 -0.09 0.09 -0.04 2.70 2.64 2dklA13 MET 31 H -0.06 0.46 -0.12 -0.55 8.47 8.19 2dklA13 MET 31 HA -0.11 0.04 0.70 -0.75 4.52 4.40 2dklA13 MET 31 HB2 -0.14 0.06 0.30 -0.04 2.15 2.33 2dklA13 MET 31 HB3 -0.23 -0.03 -0.02 -0.04 2.03 1.70 2dklA13 MET 31 HG2 -0.01 -0.02 -0.05 -0.04 2.63 2.51 2dklA13 MET 31 HG3 -0.01 0.14 0.04 -0.04 2.56 2.70 2dklA13 MET 31 HE3 0.22 -0.01 -0.14 -0.04 2.10 2.13 2dklA13 GLY 32 H -0.50 0.24 0.17 -0.55 8.43 7.79 2dklA13 GLY 32 HA2 -0.26 0.06 0.21 -0.51 4.01 3.52 2dklA13 GLY 32 HA3 -0.50 0.07 0.51 -0.51 4.01 3.58 2dklA13 PHE 33 H -0.19 0.28 0.14 -0.55 8.34 8.02 2dklA13 PHE 33 HA 0.00 0.20 0.81 -0.75 4.62 4.88 2dklA13 PHE 33 HB2 -0.00 -0.05 -0.05 -0.04 3.15 3.00 2dklA13 PHE 33 HB3 -0.00 0.01 0.05 -0.04 3.06 3.08 2dklA13 PHE 33 HD2 -0.00 0.03 -0.00 -0.04 7.28 7.27 2dklA13 PHE 33 HE2 -0.00 -0.00 -0.08 -0.04 7.38 7.26 2dklA13 PHE 33 HZ -0.00 -0.01 -0.10 -0.04 7.32 7.16 2dklA13 PRO 34 HA 0.05 0.12 0.45 -0.51 4.44 4.55 2dklA13 PRO 34 HB2 0.04 -0.16 0.07 -0.04 2.28 2.19 2dklA13 PRO 34 HB3 0.04 0.10 0.12 -0.04 2.02 2.25 2dklA13 PRO 34 HG2 0.06 -0.04 0.06 -0.04 2.03 2.06 2dklA13 PRO 34 HG3 0.06 0.10 0.08 -0.04 2.03 2.23 2dklA13 PRO 34 HD2 0.19 0.12 0.22 -0.04 3.68 4.17 2dklA13 PRO 34 HD3 0.12 0.22 0.15 -0.04 3.65 4.10 2dklA13 ARG 35 H 0.04 0.17 0.17 -0.55 8.46 8.29 2dklA13 ARG 35 HA 0.04 0.12 0.45 -0.75 4.34 4.19 2dklA13 ARG 35 HB2 0.02 0.02 0.03 -0.04 1.90 1.93 2dklA13 ARG 35 HB3 0.03 0.07 0.10 -0.04 1.80 1.95 2dklA13 ARG 35 HG2 0.02 -0.14 0.14 -0.04 1.67 1.65 2dklA13 ARG 35 HG3 0.02 0.04 -0.13 -0.04 1.67 1.56 2dklA13 ARG 35 HD2 0.02 0.02 0.00 -0.04 3.22 3.23 2dklA13 ARG 35 HD3 0.02 0.03 0.04 -0.04 3.22 3.27 2dklA13 GLU 36 H 0.03 0.04 -0.11 -0.55 8.60 8.01 2dklA13 GLU 36 HA 0.01 0.05 0.32 -0.75 4.29 3.91 2dklA13 GLU 36 HB2 0.02 -0.03 0.08 -0.04 2.09 2.13 2dklA13 GLU 36 HB3 0.01 0.06 -0.03 -0.04 1.99 1.99 2dklA13 GLU 36 HG2 0.01 0.03 0.03 -0.04 2.34 2.37 2dklA13 GLU 36 HG3 0.01 -0.04 0.06 -0.04 2.34 2.33 2dklA13 PRO 37 HA -0.01 0.06 0.43 -0.51 4.44 4.41 2dklA13 PRO 37 HB2 -0.04 0.08 -0.07 -0.04 2.28 2.20 2dklA13 PRO 37 HB3 -0.02 0.06 0.05 -0.04 2.02 2.08 2dklA13 PRO 37 HG2 0.03 0.14 0.02 -0.04 2.03 2.19 2dklA13 PRO 37 HG3 0.02 0.08 0.03 -0.04 2.03 2.13 2dklA13 PRO 37 HD2 0.03 -0.04 -0.51 -0.04 3.68 3.13 2dklA13 PRO 37 HD3 0.02 0.12 0.03 -0.04 3.65 3.78 2dklA13 ALA 38 H 0.02 0.39 -0.16 -0.55 8.40 8.10 2dklA13 ALA 38 HA -0.00 -0.01 0.27 -0.75 4.34 3.84 2dklA13 ALA 38 HB3 0.05 0.01 0.06 -0.04 1.41 1.48 2dklA13 GLU 39 H 0.01 0.57 -0.55 -0.55 8.60 8.08 2dklA13 GLU 39 HA -0.01 0.03 0.51 -0.75 4.29 4.07 2dklA13 GLU 39 HB2 0.01 -0.05 0.02 -0.04 2.09 2.03 2dklA13 GLU 39 HB3 0.00 0.15 0.12 -0.04 1.99 2.22 2dklA13 GLU 39 HG2 -0.01 -0.00 -0.32 -0.04 2.34 1.97 2dklA13 GLU 39 HG3 -0.01 -0.05 -0.04 -0.04 2.34 2.20 2dklA13 GLU 40 H -0.01 0.46 0.10 -0.55 8.60 8.61 2dklA13 GLU 40 HA -0.01 -0.02 0.36 -0.75 4.29 3.87 2dklA13 GLU 40 HB2 -0.01 0.02 0.27 -0.04 2.09 2.33 2dklA13 GLU 40 HB3 -0.01 -0.01 -0.00 -0.04 1.99 1.93 2dklA13 GLU 40 HG2 -0.01 -0.03 0.01 -0.04 2.34 2.28 2dklA13 GLU 40 HG3 -0.01 -0.03 0.05 -0.04 2.34 2.30 2dklA13 ALA 41 H -0.02 0.61 -0.09 -0.55 8.40 8.36 2dklA13 ALA 41 HA -0.03 0.02 0.31 -0.75 4.34 3.89 2dklA13 ALA 41 HB3 -0.04 0.04 -0.03 -0.04 1.41 1.33 2dklA13 LEU 42 H -0.02 0.39 -0.18 -0.55 8.37 8.00 2dklA13 LEU 42 HA -0.03 -0.02 0.34 -0.75 4.35 3.89 2dklA13 LEU 42 HB2 -0.02 0.22 0.25 -0.04 1.64 2.05 2dklA13 LEU 42 HB3 -0.03 -0.11 -0.01 -0.04 1.64 1.45 2dklA13 LEU 42 HG -0.02 0.08 0.12 -0.04 1.64 1.78 2dklA13 LEU 42 HD13 -0.02 -0.02 -0.10 -0.04 0.93 0.75 2dklA13 LEU 42 HD23 -0.02 -0.04 -0.17 -0.04 0.89 0.61 2dklA13 LYS 43 H -0.02 0.62 -0.18 -0.55 8.42 8.29 2dklA13 LYS 43 HA -0.03 -0.07 0.35 -0.75 4.32 3.82 2dklA13 LYS 43 HB2 -0.02 0.29 0.17 -0.04 1.87 2.28 2dklA13 LYS 43 HB3 -0.02 -0.06 0.02 -0.04 1.79 1.69 2dklA13 LYS 43 HG2 -0.02 -0.09 0.05 -0.04 1.46 1.35 2dklA13 LYS 43 HG3 -0.02 0.19 0.02 -0.04 1.46 1.61 2dklA13 LYS 43 HD2 -0.01 -0.06 -0.04 -0.04 1.69 1.55 2dklA13 LYS 43 HD3 -0.01 0.03 -0.01 -0.04 1.68 1.64 2dklA13 LYS 43 HE2 -0.02 0.02 0.01 -0.04 2.99 2.96 2dklA13 LYS 43 HE3 -0.02 -0.05 -0.00 -0.04 2.99 2.88 2dklA13 SER 44 H -0.02 0.53 -0.11 -0.55 8.46 8.31 2dklA13 SER 44 HA -0.02 0.02 0.59 -0.75 4.49 4.33 2dklA13 SER 44 HB2 -0.02 0.12 0.15 -0.04 3.95 4.15 2dklA13 SER 44 HB3 -0.02 -0.07 0.08 -0.04 3.93 3.89 2dklA13 ASN 45 H -0.02 0.59 -0.20 -0.55 8.53 8.35 2dklA13 ASN 45 HA -0.02 0.14 0.65 -0.75 4.76 4.77 2dklA13 ASN 45 HB2 -0.03 0.00 0.01 -0.04 2.88 2.83 2dklA13 ASN 45 HB3 -0.02 -0.18 0.14 -0.04 2.79 2.69 2dklA13 ASN 45 HD21 -0.03 0.07 -0.21 -0.04 7.03 6.82 2dklA13 ASN 45 HD22 -0.02 -0.02 -0.13 -0.04 7.74 7.53 2dklA13 ASN 46 H -0.02 0.29 -0.72 -0.55 8.53 7.53 2dklA13 ASN 46 HA -0.02 0.06 0.27 -0.75 4.76 4.31 2dklA13 ASN 46 HB2 -0.02 0.01 -0.33 -0.04 2.88 2.50 2dklA13 ASN 46 HB3 -0.02 -0.04 0.18 -0.04 2.79 2.87 2dklA13 ASN 46 HD21 -0.02 -0.03 0.02 -0.04 7.03 6.97 2dklA13 ASN 46 HD22 -0.01 -0.01 0.01 -0.04 7.74 7.69 2dklA13 MET 47 H -0.03 0.55 -0.49 -0.55 8.47 7.95 2dklA13 MET 47 HA -0.04 -0.06 0.16 -0.75 4.52 3.82 2dklA13 MET 47 HB2 -0.04 0.23 0.20 -0.04 2.15 2.49 2dklA13 MET 47 HB3 -0.06 -0.09 0.13 -0.04 2.03 1.97 2dklA13 MET 47 HG2 -0.04 -0.04 -0.40 -0.04 2.63 2.11 2dklA13 MET 47 HG3 -0.06 -0.01 -0.16 -0.04 2.56 2.29 2dklA13 MET 47 HE3 -0.04 0.00 -0.16 -0.04 2.10 1.86 2dklA13 ASN 48 H -0.03 0.26 -0.08 -0.55 8.53 8.14 2dklA13 ASN 48 HA -0.02 0.14 0.91 -0.75 4.76 5.03 2dklA13 ASN 48 HB2 -0.02 0.09 0.14 -0.04 2.88 3.05 2dklA13 ASN 48 HB3 -0.02 -0.30 0.00 -0.04 2.79 2.43 2dklA13 ASN 48 HD21 -0.02 -0.13 -0.02 -0.04 7.03 6.82 2dklA13 ASN 48 HD22 -0.02 0.02 -0.04 -0.04 7.74 7.66 2dklA13 LEU 49 H -0.01 0.20 0.17 -0.55 8.37 8.18 2dklA13 LEU 49 HA -0.01 0.19 0.63 -0.75 4.35 4.42 2dklA13 LEU 49 HB2 -0.01 0.08 0.15 -0.04 1.64 1.83 2dklA13 LEU 49 HB3 0.00 -0.07 0.18 -0.04 1.64 1.71 2dklA13 LEU 49 HG 0.02 -0.03 -0.04 -0.04 1.64 1.54 2dklA13 LEU 49 HD13 0.01 0.02 0.04 -0.04 0.93 0.96 2dklA13 LEU 49 HD23 0.01 0.01 0.02 -0.04 0.89 0.89 2dklA13 ASP 50 H -0.01 0.15 0.13 -0.55 8.40 8.13 2dklA13 ASP 50 HA -0.00 0.09 0.36 -0.75 4.63 4.32 2dklA13 ASP 50 HB2 -0.01 -0.04 0.13 -0.04 2.71 2.76 2dklA13 ASP 50 HB3 -0.01 0.09 -0.04 -0.04 2.70 2.70 2dklA13 GLN 51 H -0.01 0.02 -0.39 -0.55 8.47 7.54 2dklA13 GLN 51 HA -0.02 0.10 0.36 -0.75 4.36 4.04 2dklA13 GLN 51 HB2 -0.02 -0.03 -0.03 -0.04 2.15 2.03 2dklA13 GLN 51 HB3 -0.02 0.08 -0.09 -0.04 2.02 1.95 2dklA13 GLN 51 HG2 -0.01 -0.09 -0.03 -0.04 2.40 2.23 2dklA13 GLN 51 HG3 -0.02 0.08 -0.03 -0.04 2.39 2.39 2dklA13 GLN 51 HE21 -0.02 0.04 -0.03 -0.04 6.97 6.92 2dklA13 GLN 51 HE22 -0.01 0.01 -0.03 -0.04 7.69 7.62 2dklA13 ALA 52 H -0.02 0.14 -0.47 -0.55 8.40 7.50 2dklA13 ALA 52 HA -0.04 0.03 0.32 -0.75 4.34 3.90 2dklA13 ALA 52 HB3 -0.03 0.01 0.15 -0.04 1.41 1.49 2dklA13 MET 53 H -0.03 0.72 0.04 -0.55 8.47 8.65 2dklA13 MET 53 HA -0.14 0.00 0.33 -0.75 4.52 3.96 2dklA13 MET 53 HB2 -0.01 0.08 0.11 -0.04 2.15 2.28 2dklA13 MET 53 HB3 -0.00 0.01 -0.04 -0.04 2.03 1.95 2dklA13 MET 53 HG2 0.11 -0.00 -0.01 -0.04 2.63 2.69 2dklA13 MET 53 HG3 0.03 0.01 0.04 -0.04 2.56 2.59 2dklA13 MET 53 HE3 0.07 0.00 -0.07 -0.04 2.10 2.05 2dklA13 SER 54 H -0.04 0.46 -0.19 -0.55 8.46 8.14 2dklA13 SER 54 HA -0.05 -0.03 0.38 -0.75 4.49 4.05 2dklA13 SER 54 HB2 -0.02 0.01 0.12 -0.04 3.95 4.02 2dklA13 SER 54 HB3 -0.03 0.12 0.08 -0.04 3.93 4.06 2dklA13 ALA 55 H -0.06 0.40 -0.42 -0.55 8.40 7.78 2dklA13 ALA 55 HA -0.05 -0.01 0.39 -0.75 4.34 3.92 2dklA13 ALA 55 HB3 -0.05 0.01 0.11 -0.04 1.41 1.44 2dklA13 LEU 56 H -0.15 0.48 -0.38 -0.55 8.37 7.78 2dklA13 LEU 56 HA -0.14 0.08 0.70 -0.75 4.35 4.24 2dklA13 LEU 56 HB2 -0.49 0.07 0.16 -0.04 1.64 1.34 2dklA13 LEU 56 HB3 -0.40 -0.07 -0.01 -0.04 1.64 1.12 2dklA13 LEU 56 HG -0.15 0.26 -0.15 -0.04 1.64 1.55 2dklA13 LEU 56 HD13 -0.23 -0.04 -0.15 -0.04 0.93 0.46 2dklA13 LEU 56 HD23 -0.10 -0.01 -0.20 -0.04 0.89 0.54 2dklA13 LEU 57 H -0.23 0.67 0.18 -0.55 8.37 8.44 2dklA13 LEU 57 HA -0.11 0.01 0.41 -0.75 4.35 3.90 2dklA13 LEU 57 HB2 -0.07 -0.01 0.13 -0.04 1.64 1.65 2dklA13 LEU 57 HB3 -0.02 0.05 -0.02 -0.04 1.64 1.62 2dklA13 LEU 57 HG -0.19 -0.03 0.01 -0.04 1.64 1.39 2dklA13 LEU 57 HD13 0.05 -0.02 -0.11 -0.04 0.93 0.81 2dklA13 LEU 57 HD23 0.17 -0.00 -0.00 -0.04 0.89 1.01 2dklA13 GLU 58 H -0.06 0.45 -0.05 -0.55 8.60 8.38 2dklA13 GLU 58 HA -0.02 -0.03 0.26 -0.75 4.29 3.75 2dklA13 GLU 58 HB2 -0.02 -0.09 0.01 -0.04 2.09 1.95 2dklA13 GLU 58 HB3 -0.04 0.15 0.12 -0.04 1.99 2.18 2dklA13 GLU 58 HG2 -0.04 -0.08 -0.02 -0.04 2.34 2.17 2dklA13 GLU 58 HG3 -0.05 -0.05 -0.30 -0.04 2.34 1.89 2dklA13 LYS 59 H -0.06 0.20 -0.90 -0.55 8.42 7.10 2dklA13 LYS 59 HA -0.02 -0.07 0.35 -0.75 4.32 3.83 2dklA13 LYS 59 HB2 -0.04 0.14 0.17 -0.04 1.87 2.10 2dklA13 LYS 59 HB3 -0.02 -0.14 0.04 -0.04 1.79 1.63 2dklA13 LYS 59 HG2 -0.05 0.10 0.05 -0.04 1.46 1.51 2dklA13 LYS 59 HG3 -0.05 -0.10 0.13 -0.04 1.46 1.40 2dklA13 LYS 59 HD2 -0.02 -0.02 0.04 -0.04 1.69 1.64 2dklA13 LYS 59 HD3 -0.03 0.01 0.03 -0.04 1.68 1.65 2dklA13 LYS 59 HE2 -0.02 -0.05 0.02 -0.04 2.99 2.89 2dklA13 LYS 59 HE3 -0.03 -0.02 0.04 -0.04 2.99 2.93 2dklA13 LYS 60 H -0.02 0.42 0.06 -0.55 8.42 8.33 2dklA13 LYS 60 HA 0.01 0.01 0.75 -0.75 4.32 4.33 2dklA13 LYS 60 HB2 0.02 0.03 0.16 -0.04 1.87 2.04 2dklA13 LYS 60 HB3 0.03 -0.04 -0.09 -0.04 1.79 1.64 2dklA13 LYS 60 HG2 0.04 -0.04 -0.00 -0.04 1.46 1.42 2dklA13 LYS 60 HG3 0.02 0.00 0.02 -0.04 1.46 1.46 2dklA13 LYS 60 HD2 0.02 0.05 0.02 -0.04 1.69 1.74 2dklA13 LYS 60 HD3 0.03 -0.05 -0.01 -0.04 1.68 1.62 2dklA13 LYS 60 HE2 0.01 0.03 -0.15 -0.04 2.99 2.83 2dklA13 LYS 60 HE3 -0.01 -0.15 -0.37 -0.04 2.99 2.42 2dklA13 VAL 61 H 0.01 0.11 0.16 -0.55 8.24 7.97 2dklA13 VAL 61 HA 0.00 0.18 0.84 -0.75 4.13 4.40 2dklA13 VAL 61 HB 0.00 0.09 0.03 -0.04 2.12 2.20 2dklA13 VAL 61 HG13 0.00 -0.03 0.14 -0.04 0.97 1.04 2dklA13 VAL 61 HG23 0.00 -0.01 -0.07 -0.04 0.95 0.83 2dklA13 ASP 62 H 0.01 0.28 0.12 -0.55 8.40 8.26 2dklA13 ASP 62 HA 0.01 0.16 0.82 -0.75 4.63 4.87 2dklA13 ASP 62 HB2 0.02 0.09 -0.07 -0.04 2.71 2.72 2dklA13 ASP 62 HB3 0.02 -0.14 0.09 -0.04 2.70 2.63 2dklA13 VAL 63 H 0.01 0.08 0.15 -0.55 8.24 7.93 2dklA13 VAL 63 HA 0.01 0.16 0.64 -0.75 4.13 4.18 2dklA13 VAL 63 HB 0.01 -0.05 0.14 -0.04 2.12 2.18 2dklA13 VAL 63 HG13 0.00 0.00 -0.03 -0.04 0.97 0.90 2dklA13 VAL 63 HG23 0.01 0.01 0.01 -0.04 0.95 0.93 2dklA13 ASP 64 H 0.01 -0.00 0.09 -0.55 8.40 7.95 2dklA13 ASP 64 HA 0.01 0.14 0.75 -0.75 4.63 4.77 2dklA13 ASP 64 HB2 0.01 -0.03 0.06 -0.04 2.71 2.71 2dklA13 ASP 64 HB3 0.00 0.10 0.03 -0.04 2.70 2.80 2dklA13 LYS 65 H 0.01 0.12 0.15 -0.55 8.42 8.15 2dklA13 LYS 65 HA 0.03 0.14 0.72 -0.75 4.32 4.45 2dklA13 LYS 65 HB2 0.01 -0.04 0.10 -0.04 1.87 1.91 2dklA13 LYS 65 HB3 0.02 0.10 0.02 -0.04 1.79 1.89 2dklA13 LYS 65 HG2 0.01 -0.02 -0.00 -0.04 1.46 1.41 2dklA13 LYS 65 HG3 0.02 0.04 -0.08 -0.04 1.46 1.40 2dklA13 LYS 65 HD2 0.01 -0.04 -0.09 -0.04 1.69 1.53 2dklA13 LYS 65 HD3 0.01 -0.04 0.01 -0.04 1.68 1.62 2dklA13 LYS 65 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 2dklA13 LYS 65 HE3 0.01 -0.05 -0.03 -0.04 2.99 2.87 2dklA13 ARG 66 H 0.05 0.09 0.12 -0.55 8.46 8.17 2dklA13 ARG 66 HA 0.02 0.19 0.71 -0.75 4.34 4.51 2dklA13 ARG 66 HB2 0.11 -0.03 0.05 -0.04 1.90 1.98 2dklA13 ARG 66 HB3 0.04 0.03 0.02 -0.04 1.80 1.86 2dklA13 ARG 66 HG2 0.01 0.04 -0.05 -0.04 1.67 1.62 2dklA13 ARG 66 HG3 0.05 0.01 -0.08 -0.04 1.67 1.60 2dklA13 ARG 66 HD2 -0.04 -0.03 -0.07 -0.04 3.22 3.03 2dklA13 ARG 66 HD3 -0.06 0.05 -0.01 -0.04 3.22 3.15 2dklA13 GLY 67 H 0.01 0.26 0.14 -0.55 8.43 8.30 2dklA13 GLY 67 HA2 0.03 0.06 0.62 -0.51 4.01 4.21 2dklA13 GLY 67 HA3 0.01 0.08 0.25 -0.51 4.01 3.85 2dklA13 LEU 68 H 0.02 0.06 0.10 -0.55 8.37 8.01 2dklA13 LEU 68 HA 0.01 0.04 0.37 -0.75 4.35 4.02 2dklA13 LEU 68 HB2 0.01 0.03 0.05 -0.04 1.64 1.68 2dklA13 LEU 68 HB3 0.01 -0.01 0.08 -0.04 1.64 1.68 2dklA13 LEU 68 HG 0.03 -0.04 0.07 -0.04 1.64 1.66 2dklA13 LEU 68 HD13 0.01 0.00 0.02 -0.04 0.93 0.92 2dklA13 LEU 68 HD23 0.03 0.01 -0.01 -0.04 0.89 0.87 2dklA13 GLY 69 H -0.00 0.07 0.12 -0.55 8.43 8.07 2dklA13 GLY 69 HA2 -0.01 0.01 0.41 -0.51 4.01 3.91 2dklA13 GLY 69 HA3 -0.01 0.01 0.35 -0.51 4.01 3.85 2dklA13 VAL 70 H -0.03 0.10 0.13 -0.55 8.24 7.89 2dklA13 VAL 70 HA -0.03 0.14 0.60 -0.75 4.13 4.09 2dklA13 VAL 70 HB -0.04 0.02 0.15 -0.04 2.12 2.21 2dklA13 VAL 70 HG13 -0.04 -0.01 -0.02 -0.04 0.97 0.86 2dklA13 VAL 70 HG23 -0.06 0.03 0.09 -0.04 0.95 0.97 2dklA13 THR 71 H -0.03 0.29 0.23 -0.55 8.28 8.22 2dklA13 THR 71 HA -0.02 0.06 0.50 -0.75 4.39 4.18 2dklA13 THR 71 HB -0.02 0.16 -0.26 -0.04 4.32 4.16 2dklA13 THR 71 HG23 -0.04 0.01 -0.17 -0.04 1.22 0.98 2dklA13 ASP 72 H -0.02 0.05 0.10 -0.55 8.40 7.99 2dklA13 ASP 72 HA -0.09 0.25 0.99 -0.75 4.63 5.03 2dklA13 ASP 72 HB2 0.05 -0.04 0.14 -0.04 2.71 2.81 2dklA13 ASP 72 HB3 0.03 0.03 0.05 -0.04 2.70 2.77 2dklA13 HIS 73 H 0.05 0.10 0.14 -0.55 8.41 8.16 2dklA13 HIS 73 HA -0.00 0.13 0.70 -0.75 4.63 4.71 2dklA13 HIS 73 HB2 -0.00 -0.08 0.01 -0.04 3.26 3.15 2dklA13 HIS 73 HB3 -0.00 0.17 -0.05 -0.04 3.20 3.28 2dklA13 HIS 73 HD2 -0.00 -0.07 -0.15 -0.04 6.97 6.69 2dklA13 HIS 73 HE1 -0.00 -0.03 0.02 -0.04 7.75 7.70 2dklA13 ASN 74 H 0.05 0.18 0.04 -0.55 8.53 8.26 2dklA13 ASN 74 HA 0.03 0.04 0.55 -0.75 4.76 4.63 2dklA13 ASN 74 HB2 0.01 0.00 0.09 -0.04 2.88 2.94 2dklA13 ASN 74 HB3 0.03 0.01 0.19 -0.04 2.79 2.98 2dklA13 ASN 74 HD21 0.01 -0.01 0.01 -0.04 7.03 7.01 2dklA13 ASN 74 HD22 0.01 -0.00 -0.03 -0.04 7.74 7.68 2dklA13 GLY 75 H 0.04 0.29 0.29 -0.55 8.43 8.50 2dklA13 GLY 75 HA2 0.02 0.02 0.33 -0.51 4.01 3.87 2dklA13 GLY 75 HA3 0.02 0.04 0.41 -0.51 4.01 3.96 2dklA13 MET 76 H 0.00 0.17 0.18 -0.55 8.47 8.28 2dklA13 MET 76 HA -0.01 0.19 0.79 -0.75 4.52 4.74 2dklA13 MET 76 HB2 -0.03 0.06 -0.16 -0.04 2.15 1.99 2dklA13 MET 76 HB3 -0.01 -0.04 0.02 -0.04 2.03 1.96 2dklA13 MET 76 HG2 -0.02 -0.06 -0.37 -0.04 2.63 2.15 2dklA13 MET 76 HG3 -0.03 0.00 -0.05 -0.04 2.56 2.44 2dklA13 MET 76 HE3 -0.03 0.01 -0.07 -0.04 2.10 1.97 2dklA13 ALA 77 H -0.01 0.22 0.03 -0.55 8.40 8.10 2dklA13 ALA 77 HA 0.00 0.12 0.78 -0.75 4.34 4.49 2dklA13 ALA 77 HB3 0.00 0.03 0.10 -0.04 1.41 1.51 2dklA13 ALA 78 H -0.00 0.31 0.05 -0.55 8.40 8.21 2dklA13 ALA 78 HA -0.01 0.07 0.27 -0.75 4.34 3.92 2dklA13 ALA 78 HB3 -0.00 0.00 0.07 -0.04 1.41 1.44 2dklA13 LYS 79 H -0.00 0.02 -0.28 -0.55 8.42 7.61 2dklA13 LYS 79 HA -0.00 -0.01 0.21 -0.75 4.32 3.76 2dklA13 LYS 79 HB2 -0.00 0.08 -0.21 -0.04 1.87 1.70 2dklA13 LYS 79 HB3 -0.00 0.15 0.15 -0.04 1.79 2.05 2dklA13 LYS 79 HG2 -0.00 0.00 0.05 -0.04 1.46 1.47 2dklA13 LYS 79 HG3 -0.00 -0.04 0.11 -0.04 1.46 1.49 2dklA13 LYS 79 HD2 0.00 -0.04 0.00 -0.04 1.69 1.61 2dklA13 LYS 79 HD3 0.00 0.01 -0.00 -0.04 1.68 1.65 2dklA13 LYS 79 HE2 0.00 -0.00 -0.01 -0.04 2.99 2.93 2dklA13 LYS 79 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.93 2dklA13 SER 80 H -0.00 0.01 -0.28 -0.55 8.46 7.63 2dklA13 SER 80 HA -0.00 0.19 0.76 -0.75 4.49 4.69 2dklA13 SER 80 HB2 -0.00 0.07 -0.05 -0.04 3.95 3.93 2dklA13 SER 80 HB3 -0.00 -0.07 0.11 -0.04 3.93 3.92 2dklA13 GLY 81 H -0.00 0.29 -0.06 -0.55 8.43 8.12 2dklA13 GLY 81 HA2 -0.00 0.23 0.91 -0.51 4.01 4.64 2dklA13 GLY 81 HA3 -0.00 -0.03 0.26 -0.51 4.01 3.73 2dklA13 PRO 82 HA -0.00 0.03 0.45 -0.51 4.44 4.40 2dklA13 PRO 82 HB2 -0.00 0.06 -0.07 -0.04 2.28 2.23 2dklA13 PRO 82 HB3 -0.00 0.02 0.05 -0.04 2.02 2.04 2dklA13 PRO 82 HG2 -0.00 0.02 0.05 -0.04 2.03 2.06 2dklA13 PRO 82 HG3 -0.00 0.03 0.01 -0.04 2.03 2.03 2dklA13 PRO 82 HD2 -0.00 0.16 0.13 -0.04 3.68 3.92 2dklA13 PRO 82 HD3 -0.00 0.07 -0.30 -0.04 3.65 3.38 2dklA13 SER 83 H -0.00 0.17 0.18 -0.55 8.46 8.27 2dklA13 SER 83 HA -0.00 0.22 0.82 -0.75 4.49 4.77 2dklA13 SER 83 HB2 -0.00 -0.02 -0.00 -0.04 3.95 3.88 2dklA13 SER 83 HB3 -0.00 -0.12 0.12 -0.04 3.93 3.89 2dklA13 SER 84 H -0.00 0.15 0.13 -0.55 8.46 8.19 2dklA13 SER 84 HA -0.00 0.11 0.40 -0.75 4.49 4.25 2dklA13 SER 84 HB2 -0.00 -0.06 0.15 -0.04 3.95 4.00 2dklA13 SER 84 HB3 -0.00 0.06 -0.02 -0.04 3.93 3.93 2dklA13 GLY 85 H -0.00 0.01 -0.17 -0.55 8.43 7.72 2dklA13 GLY 85 HA2 -0.00 0.05 0.12 -0.51 4.01 3.67 2dklA13 GLY 85 HA3 -0.00 0.03 0.12 -0.51 4.01 3.65