============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. PHE 8 1.000 -10.393 -10.899 -19.090 -99.200 -91.000 PHE 20 1.000 -8.841 -11.815 -5.092 -99.200 -91.000 HIS 29 0.900 10.113 -17.738 9.412 -99.200 -91.000 PHE 33 1.000 4.602 -24.815 7.239 -99.200 -91.000 HIS 35 0.900 -0.299 -25.544 2.757 -99.200 -91.000 TYR 41 0.840 -13.772 -23.337 -6.873 -99.200 -91.000 PHE 45 1.000 -21.634 -19.878 -11.698 -99.200 -91.000 PHE 48 1.000 -28.167 -12.253 -15.868 -99.200 -91.000 TRP 52 1.040 -17.285 -14.123 -20.594 -99.200 -91.000 TRP6 52 1.020 -18.781 -15.715 -21.591 -99.200 -91.000 TRP 60 1.040 -8.937 -12.115 1.227 -99.200 -91.000 TRP6 60 1.020 -8.982 -9.837 0.473 -99.200 -91.000 PHE 67 1.000 -14.356 -12.911 -14.307 -99.200 -91.000 TRP 74 1.040 -16.425 -3.713 -20.911 -99.200 -91.000 TRP6 74 1.020 -17.082 -3.040 -18.704 -99.200 -91.000 TYR 89 0.840 -28.829 -10.770 -4.493 -99.200 -91.000 PHE 94 1.000 -21.528 -7.304 -9.712 -99.200 -91.000 TYR 105 0.840 -11.395 -8.535 -10.794 -99.200 -91.000 HIS 116 0.900 -20.372 -23.579 13.190 -99.200 -91.000 HIS 146 0.900 -53.494 -34.708 -20.715 -99.200 -91.000 PHE 154 1.000 -54.028 -45.410 -32.126 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kc5A4 MET 1 HA 0.01 -0.06 0.22 -0.75 4.52 3.94 2kc5A4 MET 1 HB2 0.01 -0.02 0.05 -0.04 2.15 2.15 2kc5A4 MET 1 HB3 0.01 -0.02 -0.00 -0.04 2.03 1.97 2kc5A4 MET 1 HG2 0.02 -0.02 -0.04 -0.04 2.63 2.54 2kc5A4 MET 1 HG3 0.02 0.01 -0.21 -0.04 2.56 2.33 2kc5A4 MET 1 HE3 0.02 -0.01 0.02 -0.04 2.10 2.09 2kc5A4 THR 2 H 0.02 0.23 0.18 -0.55 8.28 8.15 2kc5A4 THR 2 HA 0.01 0.14 0.75 -0.75 4.39 4.54 2kc5A4 THR 2 HB 0.02 -0.03 -0.02 -0.04 4.32 4.24 2kc5A4 THR 2 HG23 0.01 0.02 -0.11 -0.04 1.22 1.11 2kc5A4 GLU 3 H 0.02 0.17 0.07 -0.55 8.60 8.32 2kc5A4 GLU 3 HA 0.03 0.17 0.59 -0.75 4.29 4.32 2kc5A4 GLU 3 HB2 0.02 0.01 0.09 -0.04 2.09 2.17 2kc5A4 GLU 3 HB3 0.02 0.01 0.18 -0.04 1.99 2.16 2kc5A4 GLU 3 HG2 0.02 -0.08 0.18 -0.04 2.34 2.42 2kc5A4 GLU 3 HG3 0.02 0.05 0.08 -0.04 2.34 2.46 2kc5A4 GLU 4 H 0.04 0.49 -0.52 -0.55 8.60 8.06 2kc5A4 GLU 4 HA 0.07 0.23 0.77 -0.75 4.29 4.61 2kc5A4 GLU 4 HB2 0.03 -0.07 -0.18 -0.04 2.09 1.83 2kc5A4 GLU 4 HB3 0.05 0.07 -0.11 -0.04 1.99 1.96 2kc5A4 GLU 4 HG2 0.03 0.15 -0.20 -0.04 2.34 2.27 2kc5A4 GLU 4 HG3 0.02 -0.21 -0.48 -0.04 2.34 1.63 2kc5A4 ILE 5 H 0.12 0.79 0.07 -0.55 8.25 8.68 2kc5A4 ILE 5 HA 0.02 0.06 0.71 -0.75 4.18 4.22 2kc5A4 ILE 5 HB 0.20 -0.01 -0.03 -0.04 1.89 2.01 2kc5A4 ILE 5 HG12 0.12 -0.07 -0.50 -0.04 1.49 0.99 2kc5A4 ILE 5 HG13 0.14 -0.01 -0.02 -0.04 1.21 1.27 2kc5A4 ILE 5 HG23 -0.03 0.02 -0.10 -0.04 0.93 0.78 2kc5A4 ILE 5 HD13 0.06 0.01 0.06 -0.04 0.88 0.97 2kc5A4 ALA 6 H -0.06 0.13 0.10 -0.55 8.40 8.02 2kc5A4 ALA 6 HA -0.01 0.07 0.77 -0.75 4.34 4.42 2kc5A4 ALA 6 HB3 -0.08 -0.00 0.10 -0.04 1.41 1.39 2kc5A4 GLY 7 H 0.01 0.52 0.37 -0.55 8.43 8.78 2kc5A4 GLY 7 HA2 -0.13 -0.00 0.45 -0.51 4.01 3.81 2kc5A4 GLY 7 HA3 0.04 0.22 0.26 -0.51 4.01 4.02 2kc5A4 PHE 8 H 0.27 0.69 0.14 -0.55 8.34 8.89 2kc5A4 PHE 8 HA 0.07 0.02 0.54 -0.75 4.62 4.49 2kc5A4 PHE 8 HB2 0.26 0.07 -0.03 -0.04 3.15 3.41 2kc5A4 PHE 8 HB3 0.01 0.07 -0.13 -0.04 3.06 2.97 2kc5A4 PHE 8 HD2 0.01 0.00 0.07 -0.04 7.28 7.33 2kc5A4 PHE 8 HE2 -0.03 0.03 0.08 -0.04 7.38 7.43 2kc5A4 PHE 8 HZ -0.05 0.21 0.09 -0.04 7.32 7.52 2kc5A4 GLN 9 H 0.18 0.13 0.17 -0.55 8.47 8.41 2kc5A4 GLN 9 HA 0.33 0.05 0.56 -0.75 4.36 4.54 2kc5A4 GLN 9 HB2 0.07 -0.01 0.14 -0.04 2.15 2.31 2kc5A4 GLN 9 HB3 0.11 -0.00 0.09 -0.04 2.02 2.17 2kc5A4 GLN 9 HG2 0.09 0.07 0.08 -0.04 2.40 2.59 2kc5A4 GLN 9 HG3 0.06 0.00 0.06 -0.04 2.39 2.47 2kc5A4 GLN 9 HE21 0.08 0.01 0.04 -0.04 6.97 7.07 2kc5A4 GLN 9 HE22 0.10 -0.01 0.03 -0.04 7.69 7.77 2kc5A4 THR 10 H 0.02 0.20 -0.00 -0.55 8.28 7.95 2kc5A4 THR 10 HA -1.08 0.12 0.37 -0.75 4.39 3.04 2kc5A4 THR 10 HB -0.42 -0.00 0.05 -0.04 4.32 3.91 2kc5A4 THR 10 HG23 -0.40 0.01 -0.03 -0.04 1.22 0.76 2kc5A4 SER 11 H -0.69 0.13 0.08 -0.55 8.46 7.44 2kc5A4 SER 11 HA -0.70 0.14 0.21 -0.75 4.49 3.39 2kc5A4 SER 11 HB2 -0.35 -0.09 0.11 -0.04 3.95 3.58 2kc5A4 SER 11 HB3 -0.64 0.05 -0.05 -0.04 3.93 3.25 2kc5A4 PRO 12 HA -0.41 0.12 0.54 -0.51 4.44 4.18 2kc5A4 PRO 12 HB2 -0.47 -0.02 0.21 -0.04 2.28 1.96 2kc5A4 PRO 12 HB3 -0.64 0.11 0.15 -0.04 2.02 1.60 2kc5A4 PRO 12 HG2 -1.02 -0.03 -0.03 -0.04 2.03 0.91 2kc5A4 PRO 12 HG3 -1.55 0.17 0.07 -0.04 2.03 0.68 2kc5A4 PRO 12 HD2 -2.45 0.09 0.06 -0.04 3.68 1.34 2kc5A4 PRO 12 HD3 -1.68 0.21 0.15 -0.04 3.65 2.28 2kc5A4 LYS 13 H -0.43 0.50 -0.53 -0.55 8.42 7.41 2kc5A4 LYS 13 HA -0.27 0.08 0.10 -0.75 4.32 3.48 2kc5A4 LYS 13 HB2 -0.17 0.09 -0.07 -0.04 1.87 1.68 2kc5A4 LYS 13 HB3 -0.24 0.02 -0.08 -0.04 1.79 1.44 2kc5A4 LYS 13 HG2 -0.21 -0.05 0.05 -0.04 1.46 1.20 2kc5A4 LYS 13 HG3 -0.18 0.01 -0.11 -0.04 1.46 1.14 2kc5A4 LYS 13 HD2 -0.19 0.08 -0.15 -0.04 1.69 1.39 2kc5A4 LYS 13 HD3 -0.20 -0.01 -0.02 -0.04 1.68 1.40 2kc5A4 LYS 13 HE2 -0.15 0.03 0.03 -0.04 2.99 2.87 2kc5A4 LYS 13 HE3 -0.15 -0.03 0.04 -0.04 2.99 2.81 2kc5A4 ALA 14 H -0.20 0.15 -0.17 -0.55 8.40 7.63 2kc5A4 ALA 14 HA -0.09 0.08 0.39 -0.75 4.34 3.96 2kc5A4 ALA 14 HB3 -0.10 0.02 0.05 -0.04 1.41 1.34 2kc5A4 GLN 15 H -0.19 0.15 -0.27 -0.55 8.47 7.62 2kc5A4 GLN 15 HA -0.11 0.01 0.36 -0.75 4.36 3.87 2kc5A4 GLN 15 HB2 -0.23 0.11 0.15 -0.04 2.15 2.14 2kc5A4 GLN 15 HB3 -0.16 0.10 -0.07 -0.04 2.02 1.85 2kc5A4 GLN 15 HG2 -0.08 0.01 0.07 -0.04 2.40 2.36 2kc5A4 GLN 15 HG3 -0.10 -0.14 0.00 -0.04 2.39 2.11 2kc5A4 GLN 15 HE21 -0.04 0.63 0.23 -0.04 6.97 7.75 2kc5A4 GLN 15 HE22 0.01 -0.06 0.09 -0.04 7.69 7.70 2kc5A4 VAL 16 H -0.24 0.53 -0.15 -0.55 8.24 7.83 2kc5A4 VAL 16 HA -0.31 0.02 0.31 -0.75 4.13 3.40 2kc5A4 VAL 16 HB -0.09 0.08 0.02 -0.04 2.12 2.09 2kc5A4 VAL 16 HG13 0.21 -0.01 -0.18 -0.04 0.97 0.95 2kc5A4 VAL 16 HG23 -0.32 0.02 -0.13 -0.04 0.95 0.48 2kc5A4 GLN 17 H -0.06 0.55 -0.23 -0.55 8.47 8.18 2kc5A4 GLN 17 HA 0.13 0.01 0.19 -0.75 4.36 3.93 2kc5A4 GLN 17 HB2 -0.04 0.06 0.08 -0.04 2.15 2.21 2kc5A4 GLN 17 HB3 -0.02 0.06 0.18 -0.04 2.02 2.20 2kc5A4 GLN 17 HG2 0.07 -0.02 -0.16 -0.04 2.40 2.25 2kc5A4 GLN 17 HG3 0.07 -0.02 -0.22 -0.04 2.39 2.17 2kc5A4 GLN 17 HE21 0.15 0.54 0.26 -0.04 6.97 7.88 2kc5A4 GLN 17 HE22 0.16 -0.10 0.08 -0.04 7.69 7.79 2kc5A4 ALA 18 H -0.03 0.71 -0.02 -0.55 8.40 8.52 2kc5A4 ALA 18 HA 0.03 0.01 0.29 -0.75 4.34 3.91 2kc5A4 ALA 18 HB3 -0.02 0.01 0.09 -0.04 1.41 1.45 2kc5A4 ALA 19 H -0.08 0.57 -0.14 -0.55 8.40 8.21 2kc5A4 ALA 19 HA -0.04 -0.02 0.41 -0.75 4.34 3.94 2kc5A4 ALA 19 HB3 -0.21 0.03 0.12 -0.04 1.41 1.31 2kc5A4 PHE 20 H 0.00 0.56 -0.15 -0.55 8.34 8.20 2kc5A4 PHE 20 HA 0.22 -0.03 0.47 -0.75 4.62 4.52 2kc5A4 PHE 20 HB2 0.11 0.17 0.09 -0.04 3.15 3.48 2kc5A4 PHE 20 HB3 0.26 -0.07 0.03 -0.04 3.06 3.23 2kc5A4 PHE 20 HD2 0.28 -0.00 -0.09 -0.04 7.28 7.43 2kc5A4 PHE 20 HE2 0.26 -0.01 -0.11 -0.04 7.38 7.49 2kc5A4 PHE 20 HZ 0.18 -0.01 -0.12 -0.04 7.32 7.33 2kc5A4 GLU 21 H 0.17 0.55 -0.21 -0.55 8.60 8.56 2kc5A4 GLU 21 HA 0.16 -0.01 0.50 -0.75 4.29 4.20 2kc5A4 GLU 21 HB2 0.11 0.09 0.11 -0.04 2.09 2.36 2kc5A4 GLU 21 HB3 0.08 0.09 0.16 -0.04 1.99 2.27 2kc5A4 GLU 21 HG2 0.08 0.04 0.05 -0.04 2.34 2.48 2kc5A4 GLU 21 HG3 0.11 -0.04 0.14 -0.04 2.34 2.51 2kc5A4 GLU 22 H 0.09 0.44 -0.17 -0.55 8.60 8.40 2kc5A4 GLU 22 HA 0.04 0.05 0.56 -0.75 4.29 4.18 2kc5A4 GLU 22 HB2 0.03 0.06 0.15 -0.04 2.09 2.29 2kc5A4 GLU 22 HB3 0.02 -0.07 0.08 -0.04 1.99 1.98 2kc5A4 GLU 22 HG2 0.02 -0.04 0.05 -0.04 2.34 2.33 2kc5A4 GLU 22 HG3 0.02 0.23 0.17 -0.04 2.34 2.72 2kc5A4 ILE 23 H 0.12 0.44 0.00 -0.55 8.25 8.26 2kc5A4 ILE 23 HA -0.03 0.02 0.19 -0.75 4.18 3.60 2kc5A4 ILE 23 HB 0.37 0.02 0.14 -0.04 1.89 2.38 2kc5A4 ILE 23 HG12 0.05 -0.03 0.01 -0.04 1.49 1.48 2kc5A4 ILE 23 HG13 0.07 0.04 0.09 -0.04 1.21 1.37 2kc5A4 ILE 23 HG23 -0.13 -0.01 -0.09 -0.04 0.93 0.66 2kc5A4 ILE 23 HD13 0.15 -0.03 -0.12 -0.04 0.88 0.84 2kc5A4 ALA 24 H 0.17 0.65 -0.11 -0.55 8.40 8.56 2kc5A4 ALA 24 HA -0.25 -0.01 0.40 -0.75 4.34 3.72 2kc5A4 ALA 24 HB3 0.27 -0.03 0.11 -0.04 1.41 1.72 2kc5A4 ARG 25 H 0.03 0.25 -0.55 -0.55 8.46 7.64 2kc5A4 ARG 25 HA 0.01 0.05 0.76 -0.75 4.34 4.40 2kc5A4 ARG 25 HB2 0.04 0.06 0.08 -0.04 1.90 2.04 2kc5A4 ARG 25 HB3 0.02 0.06 0.31 -0.04 1.80 2.16 2kc5A4 ARG 25 HG2 0.01 0.07 0.06 -0.04 1.67 1.77 2kc5A4 ARG 25 HG3 0.00 -0.36 0.01 -0.04 1.67 1.29 2kc5A4 ARG 25 HD2 0.02 0.13 -0.42 -0.04 3.22 2.91 2kc5A4 ARG 25 HD3 -0.01 0.15 -0.07 -0.04 3.22 3.26 2kc5A4 ARG 26 H -0.01 0.29 0.19 -0.55 8.46 8.38 2kc5A4 ARG 26 HA -0.01 -0.07 0.32 -0.75 4.34 3.82 2kc5A4 ARG 26 HB2 -0.06 0.17 -0.19 -0.04 1.90 1.78 2kc5A4 ARG 26 HB3 -0.06 0.01 0.17 -0.04 1.80 1.88 2kc5A4 ARG 26 HG2 -0.04 -0.04 0.02 -0.04 1.67 1.58 2kc5A4 ARG 26 HG3 -0.02 -0.05 0.08 -0.04 1.67 1.64 2kc5A4 ARG 26 HD2 -0.01 0.01 0.05 -0.04 3.22 3.23 2kc5A4 ARG 26 HD3 -0.01 -0.01 -0.26 -0.04 3.22 2.90 2kc5A4 SER 27 H -0.01 0.03 -0.51 -0.55 8.46 7.43 2kc5A4 SER 27 HA -0.01 0.15 0.70 -0.75 4.49 4.58 2kc5A4 SER 27 HB2 -0.02 -0.09 0.09 -0.04 3.95 3.89 2kc5A4 SER 27 HB3 -0.03 0.08 -0.07 -0.04 3.93 3.87 2kc5A4 MET 28 H 0.01 0.06 -0.06 -0.55 8.47 7.94 2kc5A4 MET 28 HA 0.05 0.09 0.51 -0.75 4.52 4.42 2kc5A4 MET 28 HB2 0.08 -0.02 -0.17 -0.04 2.15 2.00 2kc5A4 MET 28 HB3 0.03 0.18 -0.07 -0.04 2.03 2.13 2kc5A4 MET 28 HG2 0.01 -0.06 0.00 -0.04 2.63 2.55 2kc5A4 MET 28 HG3 0.02 -0.02 -0.27 -0.04 2.56 2.25 2kc5A4 MET 28 HE3 -0.00 -0.00 -0.02 -0.04 2.10 2.03 2kc5A4 HIS 29 H 0.16 0.07 0.19 -0.55 8.41 8.28 2kc5A4 HIS 29 HA 0.02 0.21 0.78 -0.75 4.63 4.89 2kc5A4 HIS 29 HB2 -0.01 0.09 -0.03 -0.04 3.26 3.27 2kc5A4 HIS 29 HB3 0.01 -0.03 0.09 -0.04 3.20 3.23 2kc5A4 HIS 29 HD2 -0.00 0.05 0.02 -0.04 6.97 7.00 2kc5A4 HIS 29 HE1 0.01 -0.02 -0.01 -0.04 7.75 7.69 2kc5A4 ASP 30 H 0.23 0.14 0.18 -0.55 8.40 8.40 2kc5A4 ASP 30 HA -0.01 0.21 0.73 -0.75 4.63 4.80 2kc5A4 ASP 30 HB2 0.14 0.12 0.01 -0.04 2.71 2.94 2kc5A4 ASP 30 HB3 0.33 -0.01 0.12 -0.04 2.70 3.09 2kc5A4 LEU 31 H -0.02 0.25 0.07 -0.55 8.37 8.11 2kc5A4 LEU 31 HA -0.01 0.14 0.16 -0.75 4.35 3.88 2kc5A4 LEU 31 HB2 -0.04 0.02 0.04 -0.04 1.64 1.63 2kc5A4 LEU 31 HB3 -0.03 0.05 0.10 -0.04 1.64 1.73 2kc5A4 LEU 31 HG -0.03 -0.01 0.01 -0.04 1.64 1.56 2kc5A4 LEU 31 HD13 -0.02 0.02 -0.01 -0.04 0.93 0.87 2kc5A4 LEU 31 HD23 -0.01 0.00 -0.22 -0.04 0.89 0.62 2kc5A4 SER 32 H -0.14 0.02 -0.58 -0.55 8.46 7.21 2kc5A4 SER 32 HA -0.17 0.12 0.57 -0.75 4.49 4.26 2kc5A4 SER 32 HB2 -0.80 0.02 -0.01 -0.04 3.95 3.12 2kc5A4 SER 32 HB3 -0.37 0.05 0.08 -0.04 3.93 3.64 2kc5A4 PHE 33 H -0.13 0.37 -0.20 -0.55 8.34 7.83 2kc5A4 PHE 33 HA -0.50 0.16 0.60 -0.75 4.62 4.12 2kc5A4 PHE 33 HB2 -0.08 -0.02 0.16 -0.04 3.15 3.17 2kc5A4 PHE 33 HB3 -0.14 0.08 0.16 -0.04 3.06 3.12 2kc5A4 PHE 33 HD2 0.03 0.02 0.05 -0.04 7.28 7.34 2kc5A4 PHE 33 HE2 0.05 0.00 -0.01 -0.04 7.38 7.38 2kc5A4 PHE 33 HZ 0.03 0.01 -0.02 -0.04 7.32 7.30 2kc5A4 LEU 34 H -0.17 0.27 -0.70 -0.55 8.37 7.22 2kc5A4 LEU 34 HA -0.04 -0.02 0.30 -0.75 4.35 3.84 2kc5A4 LEU 34 HB2 -0.04 0.14 0.09 -0.04 1.64 1.79 2kc5A4 LEU 34 HB3 0.00 -0.01 -0.09 -0.04 1.64 1.50 2kc5A4 LEU 34 HG -0.02 -0.07 0.05 -0.04 1.64 1.56 2kc5A4 LEU 34 HD13 -0.01 0.00 0.02 -0.04 0.93 0.90 2kc5A4 LEU 34 HD23 0.01 -0.01 0.03 -0.04 0.89 0.88 2kc5A4 HIS 35 H -0.52 0.01 -0.34 -0.55 8.41 7.01 2kc5A4 HIS 35 HA 0.05 0.05 0.35 -0.75 4.63 4.33 2kc5A4 HIS 35 HB2 0.05 0.13 -0.03 -0.04 3.26 3.37 2kc5A4 HIS 35 HB3 0.04 -0.07 0.05 -0.04 3.20 3.18 2kc5A4 HIS 35 HD2 0.09 0.07 -0.18 -0.04 6.97 6.91 2kc5A4 HIS 35 HE1 -0.00 0.04 0.07 -0.04 7.75 7.81 2kc5A4 PRO 36 HA 0.09 0.11 0.54 -0.51 4.44 4.67 2kc5A4 PRO 36 HB2 0.12 0.14 0.05 -0.04 2.28 2.55 2kc5A4 PRO 36 HB3 0.11 0.02 0.05 -0.04 2.02 2.17 2kc5A4 PRO 36 HG2 0.13 -0.06 0.16 -0.04 2.03 2.22 2kc5A4 PRO 36 HG3 0.10 0.21 0.14 -0.04 2.03 2.45 2kc5A4 PRO 36 HD2 0.13 -0.02 0.24 -0.04 3.68 3.99 2kc5A4 PRO 36 HD3 0.10 0.24 0.29 -0.04 3.65 4.25 2kc5A4 SER 37 H 0.09 0.18 0.13 -0.55 8.46 8.32 2kc5A4 SER 37 HA 0.12 0.10 0.25 -0.75 4.49 4.21 2kc5A4 SER 37 HB2 0.06 0.01 0.05 -0.04 3.95 4.03 2kc5A4 SER 37 HB3 0.06 -0.03 0.10 -0.04 3.93 4.02 2kc5A4 MET 38 H 0.09 0.26 -0.31 -0.55 8.47 7.96 2kc5A4 MET 38 HA 0.05 0.08 0.41 -0.75 4.52 4.30 2kc5A4 MET 38 HB2 0.07 -0.05 -0.11 -0.04 2.15 2.02 2kc5A4 MET 38 HB3 0.05 0.05 -0.11 -0.04 2.03 1.98 2kc5A4 MET 38 HG2 0.04 0.12 -0.20 -0.04 2.63 2.55 2kc5A4 MET 38 HG3 0.04 -0.04 -0.13 -0.04 2.56 2.39 2kc5A4 MET 38 HE3 0.01 0.05 -0.07 -0.04 2.10 2.05 2kc5A4 PRO 39 HA 0.07 0.06 0.17 -0.51 4.44 4.23 2kc5A4 PRO 39 HB2 0.06 0.04 -0.17 -0.04 2.28 2.17 2kc5A4 PRO 39 HB3 0.02 -0.03 0.03 -0.04 2.02 2.00 2kc5A4 PRO 39 HG2 0.04 0.04 -0.00 -0.04 2.03 2.07 2kc5A4 PRO 39 HG3 -0.00 0.02 0.05 -0.04 2.03 2.05 2kc5A4 PRO 39 HD2 0.03 0.11 -0.00 -0.04 3.68 3.77 2kc5A4 PRO 39 HD3 0.02 0.06 -0.07 -0.04 3.65 3.62 2kc5A4 VAL 40 H 0.12 0.18 0.14 -0.55 8.24 8.13 2kc5A4 VAL 40 HA 0.11 0.34 0.98 -0.75 4.13 4.82 2kc5A4 VAL 40 HB 0.15 -0.04 0.20 -0.04 2.12 2.38 2kc5A4 VAL 40 HG13 0.20 -0.01 -0.13 -0.04 0.97 0.99 2kc5A4 VAL 40 HG23 0.18 0.02 0.02 -0.04 0.95 1.12 2kc5A4 TYR 41 H 0.14 0.74 0.28 -0.55 8.29 8.89 2kc5A4 TYR 41 HA 0.04 0.10 0.76 -0.75 4.56 4.71 2kc5A4 TYR 41 HB2 0.02 0.03 -0.28 -0.04 3.06 2.79 2kc5A4 TYR 41 HB3 0.02 0.00 -0.18 -0.04 2.98 2.79 2kc5A4 TYR 41 HD2 0.02 0.04 -0.13 -0.04 7.15 7.03 2kc5A4 TYR 41 HE2 0.01 0.01 -0.04 -0.04 6.85 6.78 2kc5A4 VAL 42 H -0.92 0.20 0.12 -0.55 8.24 7.08 2kc5A4 VAL 42 HA -0.17 0.30 1.15 -0.75 4.13 4.65 2kc5A4 VAL 42 HB -0.19 -0.07 0.10 -0.04 2.12 1.92 2kc5A4 VAL 42 HG13 0.04 0.03 -0.09 -0.04 0.97 0.91 2kc5A4 VAL 42 HG23 0.02 -0.02 -0.25 -0.04 0.95 0.66 2kc5A4 SER 43 H -0.09 0.40 0.24 -0.55 8.46 8.46 2kc5A4 SER 43 HA -0.20 0.09 0.75 -0.75 4.49 4.37 2kc5A4 SER 43 HB2 0.33 0.01 -0.04 -0.04 3.95 4.21 2kc5A4 SER 43 HB3 -0.03 0.04 0.01 -0.04 3.93 3.91 2kc5A4 ASP 44 H -0.38 0.22 0.21 -0.55 8.40 7.90 2kc5A4 ASP 44 HA 0.05 0.22 0.95 -0.75 4.63 5.10 2kc5A4 ASP 44 HB2 -0.15 -0.02 0.02 -0.04 2.71 2.53 2kc5A4 ASP 44 HB3 -0.21 -0.04 0.12 -0.04 2.70 2.52 2kc5A4 PHE 45 H 0.21 0.66 0.30 -0.55 8.34 8.96 2kc5A4 PHE 45 HA 0.09 0.09 0.79 -0.75 4.62 4.84 2kc5A4 PHE 45 HB2 0.09 -0.00 -0.35 -0.04 3.15 2.85 2kc5A4 PHE 45 HB3 0.11 -0.02 0.00 -0.04 3.06 3.11 2kc5A4 PHE 45 HD2 0.06 -0.05 -0.23 -0.04 7.28 7.02 2kc5A4 PHE 45 HE2 0.04 -0.00 -0.10 -0.04 7.38 7.28 2kc5A4 PHE 45 HZ 0.04 -0.05 0.04 -0.04 7.32 7.31 2kc5A4 THR 46 H 0.43 0.09 0.12 -0.55 8.28 8.37 2kc5A4 THR 46 HA 0.40 0.03 0.28 -0.75 4.39 4.35 2kc5A4 THR 46 HB 0.27 -0.02 0.14 -0.04 4.32 4.67 2kc5A4 THR 46 HG23 0.31 0.04 -0.17 -0.04 1.22 1.36 2kc5A4 LEU 47 H 0.21 0.08 0.17 -0.55 8.37 8.28 2kc5A4 LEU 47 HA -0.10 0.32 0.69 -0.75 4.35 4.50 2kc5A4 LEU 47 HB2 -0.43 -0.03 0.09 -0.04 1.64 1.23 2kc5A4 LEU 47 HB3 -0.18 -0.05 0.08 -0.04 1.64 1.45 2kc5A4 LEU 47 HG -0.34 -0.09 -0.31 -0.04 1.64 0.85 2kc5A4 LEU 47 HD13 -1.52 0.06 -0.32 -0.04 0.93 -0.89 2kc5A4 LEU 47 HD23 -0.32 0.02 -0.06 -0.04 0.89 0.50 2kc5A4 PHE 48 H 0.04 0.97 0.36 -0.55 8.34 9.16 2kc5A4 PHE 48 HA -0.04 0.06 0.76 -0.75 4.62 4.64 2kc5A4 PHE 48 HB2 -0.01 0.03 -0.18 -0.04 3.15 2.96 2kc5A4 PHE 48 HB3 -0.06 0.04 -0.03 -0.04 3.06 2.96 2kc5A4 PHE 48 HD2 -0.01 -0.01 -0.03 -0.04 7.28 7.19 2kc5A4 PHE 48 HE2 0.01 -0.02 0.03 -0.04 7.38 7.36 2kc5A4 PHE 48 HZ 0.01 0.02 0.09 -0.04 7.32 7.40 2kc5A4 GLU 49 H -0.06 0.18 0.16 -0.55 8.60 8.34 2kc5A4 GLU 49 HA 0.01 0.03 0.35 -0.75 4.29 3.93 2kc5A4 GLU 49 HB2 0.06 0.15 0.06 -0.04 2.09 2.32 2kc5A4 GLU 49 HB3 0.05 -0.01 0.23 -0.04 1.99 2.23 2kc5A4 GLU 49 HG2 0.25 0.02 0.02 -0.04 2.34 2.59 2kc5A4 GLU 49 HG3 0.07 -0.01 0.01 -0.04 2.34 2.36 2kc5A4 GLY 50 H -0.10 0.02 -0.42 -0.55 8.43 7.39 2kc5A4 GLY 50 HA2 -0.14 -0.02 0.21 -0.51 4.01 3.55 2kc5A4 GLY 50 HA3 -0.05 0.10 0.48 -0.51 4.01 4.03 2kc5A4 GLN 51 H -0.06 0.50 -0.34 -0.55 8.47 8.03 2kc5A4 GLN 51 HA -0.18 0.03 0.87 -0.75 4.36 4.32 2kc5A4 GLN 51 HB2 -0.03 0.07 -0.02 -0.04 2.15 2.13 2kc5A4 GLN 51 HB3 -0.05 0.08 -0.00 -0.04 2.02 2.01 2kc5A4 GLN 51 HG2 0.13 0.15 -0.14 -0.04 2.40 2.50 2kc5A4 GLN 51 HG3 0.28 -0.04 -0.10 -0.04 2.39 2.49 2kc5A4 GLN 51 HE21 0.15 0.49 0.07 -0.04 6.97 7.63 2kc5A4 GLN 51 HE22 0.26 -0.03 -0.07 -0.04 7.69 7.80 2kc5A4 TRP 52 H 0.08 0.56 0.22 -0.55 7.97 8.27 2kc5A4 TRP 52 HA 0.11 0.14 0.65 -0.75 4.62 4.77 2kc5A4 TRP 52 HB2 0.32 -0.07 0.08 -0.04 3.23 3.51 2kc5A4 TRP 52 HB3 0.24 0.08 0.09 -0.04 3.23 3.61 2kc5A4 TRP 52 HD1 0.20 0.09 -0.21 -0.04 7.22 7.25 2kc5A4 TRP 52 HE1 0.11 0.43 -0.24 -0.04 10.20 10.46 2kc5A4 TRP 52 HE3 0.10 0.22 -0.09 -0.04 7.59 7.79 2kc5A4 TRP 52 HZ2 0.05 0.09 0.10 -0.04 7.44 7.65 2kc5A4 TRP 52 HZ3 0.06 -0.12 -0.01 -0.04 7.13 7.02 2kc5A4 TRP 52 HH2 0.04 -0.05 0.03 -0.04 7.19 7.18 2kc5A4 THR 53 H 0.42 0.49 0.18 -0.55 8.28 8.83 2kc5A4 THR 53 HA -0.04 0.24 1.01 -0.75 4.39 4.85 2kc5A4 THR 53 HB 0.11 -0.05 -0.01 -0.04 4.32 4.33 2kc5A4 THR 53 HG23 -0.08 0.02 -0.02 -0.04 1.22 1.10 2kc5A4 GLY 54 H 0.01 0.68 0.40 -0.55 8.43 8.98 2kc5A4 GLY 54 HA2 0.40 -0.03 0.26 -0.51 4.01 4.13 2kc5A4 GLY 54 HA3 0.27 0.04 0.41 -0.51 4.01 4.22 2kc5A4 CYS 55 H 0.19 0.52 0.28 -0.55 8.50 8.94 2kc5A4 CYS 55 HA 0.05 0.19 0.73 -0.75 4.58 4.79 2kc5A4 CYS 55 HB2 0.15 -0.03 0.04 -0.04 2.97 3.09 2kc5A4 CYS 55 HB3 0.03 0.02 0.06 -0.04 2.97 3.04 2kc5A4 VAL 56 H -0.00 0.72 0.35 -0.55 8.24 8.76 2kc5A4 VAL 56 HA 0.01 0.23 1.08 -0.75 4.13 4.69 2kc5A4 VAL 56 HB 0.11 -0.03 -0.07 -0.04 2.12 2.09 2kc5A4 VAL 56 HG13 -0.00 -0.01 -0.07 -0.04 0.97 0.85 2kc5A4 VAL 56 HG23 -0.03 0.02 -0.17 -0.04 0.95 0.73 2kc5A4 ILE 57 H 0.03 0.68 0.41 -0.55 8.25 8.83 2kc5A4 ILE 57 HA -0.09 0.22 1.00 -0.75 4.18 4.56 2kc5A4 ILE 57 HB 0.04 -0.05 0.04 -0.04 1.89 1.88 2kc5A4 ILE 57 HG12 0.00 0.10 -0.04 -0.04 1.49 1.51 2kc5A4 ILE 57 HG13 -0.03 0.03 0.10 -0.04 1.21 1.28 2kc5A4 ILE 57 HG23 0.13 0.03 -0.06 -0.04 0.93 0.99 2kc5A4 ILE 57 HD13 0.02 -0.04 -0.06 -0.04 0.88 0.76 2kc5A4 THR 58 H -0.12 0.68 0.38 -0.55 8.28 8.67 2kc5A4 THR 58 HA 0.06 0.26 0.57 -0.75 4.39 4.52 2kc5A4 THR 58 HB -0.09 0.08 -0.02 -0.04 4.32 4.24 2kc5A4 THR 58 HG23 -0.83 -0.05 -0.10 -0.04 1.22 0.20 2kc5A4 PRO 59 HA 0.09 0.02 0.21 -0.51 4.44 4.25 2kc5A4 PRO 59 HB2 0.18 0.09 0.02 -0.04 2.28 2.53 2kc5A4 PRO 59 HB3 0.10 -0.01 0.03 -0.04 2.02 2.11 2kc5A4 PRO 59 HG2 0.13 0.04 0.04 -0.04 2.03 2.21 2kc5A4 PRO 59 HG3 0.11 -0.04 -0.06 -0.04 2.03 2.00 2kc5A4 PRO 59 HD2 0.27 0.09 0.15 -0.04 3.68 4.14 2kc5A4 PRO 59 HD3 0.13 0.27 -0.17 -0.04 3.65 3.84 2kc5A4 TRP 60 H 0.49 0.03 -0.39 -0.55 7.97 7.55 2kc5A4 TRP 60 HA -0.02 0.15 0.60 -0.75 4.62 4.60 2kc5A4 TRP 60 HB2 -0.02 -0.00 0.06 -0.04 3.23 3.23 2kc5A4 TRP 60 HB3 -0.01 0.04 0.00 -0.04 3.23 3.22 2kc5A4 TRP 60 HD1 -0.03 -0.06 -0.00 -0.04 7.22 7.08 2kc5A4 TRP 60 HE1 -0.05 0.01 -0.04 -0.04 10.20 10.07 2kc5A4 TRP 60 HE3 -0.02 0.00 -0.09 -0.04 7.59 7.45 2kc5A4 TRP 60 HZ2 0.22 -0.03 -0.08 -0.04 7.44 7.51 2kc5A4 TRP 60 HZ3 0.02 -0.02 -0.07 -0.04 7.13 7.02 2kc5A4 TRP 60 HH2 0.14 -0.02 -0.07 -0.04 7.19 7.20 2kc5A4 MET 61 H -0.28 0.36 -0.02 -0.55 8.47 7.98 2kc5A4 MET 61 HA -0.18 0.12 0.69 -0.75 4.52 4.40 2kc5A4 MET 61 HB2 -0.40 -0.02 -0.05 -0.04 2.15 1.64 2kc5A4 MET 61 HB3 -0.47 0.12 -0.28 -0.04 2.03 1.36 2kc5A4 MET 61 HG2 -1.90 -0.09 -0.21 -0.04 2.63 0.38 2kc5A4 MET 61 HG3 -0.85 -0.01 -0.32 -0.04 2.56 1.35 2kc5A4 MET 61 HE3 -1.47 -0.01 -0.15 -0.04 2.10 0.43 2kc5A4 LEU 62 H -0.17 0.58 0.38 -0.55 8.37 8.61 2kc5A4 LEU 62 HA -0.16 0.27 1.00 -0.75 4.35 4.70 2kc5A4 LEU 62 HB2 -0.07 -0.02 0.05 -0.04 1.64 1.56 2kc5A4 LEU 62 HB3 -0.08 -0.08 0.13 -0.04 1.64 1.56 2kc5A4 LEU 62 HG -0.04 0.02 0.15 -0.04 1.64 1.73 2kc5A4 LEU 62 HD13 -0.02 -0.02 -0.16 -0.04 0.93 0.69 2kc5A4 LEU 62 HD23 -0.05 0.00 -0.12 -0.04 0.89 0.68 2kc5A4 SER 63 H -0.14 0.71 0.32 -0.55 8.46 8.79 2kc5A4 SER 63 HA -0.15 0.10 1.14 -0.75 4.49 4.82 2kc5A4 SER 63 HB2 -0.16 -0.02 -0.06 -0.04 3.95 3.67 2kc5A4 SER 63 HB3 -0.15 0.05 -0.20 -0.04 3.93 3.58 2kc5A4 ALA 64 H -0.14 0.56 0.35 -0.55 8.40 8.62 2kc5A4 ALA 64 HA -0.01 0.09 0.87 -0.75 4.34 4.54 2kc5A4 ALA 64 HB3 -0.04 0.02 0.10 -0.04 1.41 1.46 2kc5A4 VAL 65 H 0.03 0.71 0.28 -0.55 8.24 8.71 2kc5A4 VAL 65 HA 0.05 0.19 0.83 -0.75 4.13 4.45 2kc5A4 VAL 65 HB 0.04 0.06 -0.03 -0.04 2.12 2.14 2kc5A4 VAL 65 HG13 0.19 -0.01 -0.30 -0.04 0.97 0.81 2kc5A4 VAL 65 HG23 0.13 -0.04 -0.34 -0.04 0.95 0.66 2kc5A4 ILE 66 H -0.26 0.77 0.27 -0.55 8.25 8.48 2kc5A4 ILE 66 HA -0.49 0.29 0.84 -0.75 4.18 4.06 2kc5A4 ILE 66 HB -0.38 -0.09 -0.10 -0.04 1.89 1.27 2kc5A4 ILE 66 HG12 -0.28 0.11 0.03 -0.04 1.49 1.31 2kc5A4 ILE 66 HG13 -0.39 -0.06 -0.54 -0.04 1.21 0.17 2kc5A4 ILE 66 HG23 -0.22 0.01 -0.19 -0.04 0.93 0.49 2kc5A4 ILE 66 HD13 -1.00 -0.01 -0.17 -0.04 0.88 -0.34 2kc5A4 PHE 67 H -0.15 0.60 0.21 -0.55 8.34 8.45 2kc5A4 PHE 67 HA 0.04 0.16 0.95 -0.75 4.62 5.01 2kc5A4 PHE 67 HB2 0.21 -0.03 -0.02 -0.04 3.15 3.26 2kc5A4 PHE 67 HB3 -0.10 0.08 0.07 -0.04 3.06 3.07 2kc5A4 PHE 67 HD2 0.04 0.04 -0.13 -0.04 7.28 7.19 2kc5A4 PHE 67 HE2 0.01 0.05 -0.22 -0.04 7.38 7.18 2kc5A4 PHE 67 HZ -0.01 0.00 -0.23 -0.04 7.32 7.04 2kc5A4 PRO 68 HA -0.48 0.02 0.46 -0.51 4.44 3.94 2kc5A4 PRO 68 HB2 -0.45 0.05 0.04 -0.04 2.28 1.88 2kc5A4 PRO 68 HB3 -1.98 0.02 0.09 -0.04 2.02 0.10 2kc5A4 PRO 68 HG2 -0.02 -0.01 0.17 -0.04 2.03 2.13 2kc5A4 PRO 68 HG3 -0.29 0.11 0.04 -0.04 2.03 1.85 2kc5A4 PRO 68 HD2 0.41 0.11 0.30 -0.04 3.68 4.46 2kc5A4 PRO 68 HD3 -0.31 0.11 0.16 -0.04 3.65 3.57 2kc5A4 GLY 69 H 0.00 0.09 0.25 -0.55 8.43 8.23 2kc5A4 GLY 69 HA2 -0.41 0.02 0.36 -0.51 4.01 3.47 2kc5A4 GLY 69 HA3 -0.29 0.33 0.53 -0.51 4.01 4.07 2kc5A4 PRO 70 HA 0.22 0.09 0.09 -0.51 4.44 4.33 2kc5A4 PRO 70 HB2 0.15 -0.04 -0.00 -0.04 2.28 2.35 2kc5A4 PRO 70 HB3 0.42 0.12 0.17 -0.04 2.02 2.70 2kc5A4 PRO 70 HG2 -0.05 0.01 0.02 -0.04 2.03 1.97 2kc5A4 PRO 70 HG3 0.03 0.00 0.07 -0.04 2.03 2.09 2kc5A4 PRO 70 HD2 -0.42 0.16 0.17 -0.04 3.68 3.55 2kc5A4 PRO 70 HD3 -0.91 0.10 0.17 -0.04 3.65 2.98 2kc5A4 ASP 71 H 0.09 0.10 0.06 -0.55 8.40 8.11 2kc5A4 ASP 71 HA 0.05 -0.01 0.31 -0.75 4.63 4.23 2kc5A4 ASP 71 HB2 0.05 -0.04 0.01 -0.04 2.71 2.69 2kc5A4 ASP 71 HB3 0.04 0.10 -0.11 -0.04 2.70 2.69 2kc5A4 GLN 72 H 0.07 0.20 -0.13 -0.55 8.47 8.07 2kc5A4 GLN 72 HA 0.07 0.10 0.72 -0.75 4.36 4.50 2kc5A4 GLN 72 HB2 0.17 0.12 -0.18 -0.04 2.15 2.22 2kc5A4 GLN 72 HB3 0.29 -0.05 -0.15 -0.04 2.02 2.07 2kc5A4 GLN 72 HG2 0.07 -0.07 -0.01 -0.04 2.40 2.35 2kc5A4 GLN 72 HG3 0.05 0.20 -0.36 -0.04 2.39 2.24 2kc5A4 GLN 72 HE21 -0.01 0.43 -0.21 -0.04 6.97 7.14 2kc5A4 GLN 72 HE22 -0.05 0.47 0.14 -0.04 7.69 8.21 2kc5A4 LEU 73 H 0.08 0.23 0.02 -0.55 8.37 8.16 2kc5A4 LEU 73 HA 0.11 0.21 0.95 -0.75 4.35 4.86 2kc5A4 LEU 73 HB2 0.04 -0.02 0.15 -0.04 1.64 1.77 2kc5A4 LEU 73 HB3 0.05 0.04 0.03 -0.04 1.64 1.71 2kc5A4 LEU 73 HG 0.03 -0.01 -0.05 -0.04 1.64 1.56 2kc5A4 LEU 73 HD13 0.03 0.02 -0.07 -0.04 0.93 0.87 2kc5A4 LEU 73 HD23 0.03 -0.02 -0.23 -0.04 0.89 0.63 2kc5A4 TRP 74 H 0.33 0.48 0.13 -0.55 7.97 8.36 2kc5A4 TRP 74 HA 0.01 0.07 0.66 -0.75 4.62 4.61 2kc5A4 TRP 74 HB2 0.02 0.05 0.08 -0.04 3.23 3.34 2kc5A4 TRP 74 HB3 0.03 0.14 0.03 -0.04 3.23 3.38 2kc5A4 TRP 74 HD1 0.01 -0.06 -0.14 -0.04 7.22 6.99 2kc5A4 TRP 74 HE1 0.00 -0.00 -0.01 -0.04 10.20 10.14 2kc5A4 TRP 74 HE3 0.05 0.05 -0.02 -0.04 7.59 7.62 2kc5A4 TRP 74 HZ2 -0.01 0.03 -0.06 -0.04 7.44 7.37 2kc5A4 TRP 74 HZ3 0.04 -0.01 -0.09 -0.04 7.13 7.02 2kc5A4 TRP 74 HH2 0.00 -0.00 -0.09 -0.04 7.19 7.06 2kc5A4 PRO 75 HA 0.05 0.23 0.65 -0.51 4.44 4.86 2kc5A4 PRO 75 HB2 0.01 0.05 -0.10 -0.04 2.28 2.20 2kc5A4 PRO 75 HB3 -0.03 0.03 0.10 -0.04 2.02 2.08 2kc5A4 PRO 75 HG2 -0.00 -0.01 -0.07 -0.04 2.03 1.91 2kc5A4 PRO 75 HG3 -0.17 0.04 0.03 -0.04 2.03 1.89 2kc5A4 PRO 75 HD2 -0.31 0.06 0.22 -0.04 3.68 3.61 2kc5A4 PRO 75 HD3 -0.24 0.17 0.19 -0.04 3.65 3.73 2kc5A4 LEU 76 H 0.06 0.42 -0.13 -0.55 8.37 8.17 2kc5A4 LEU 76 HA 0.11 0.10 0.41 -0.75 4.35 4.21 2kc5A4 LEU 76 HB2 0.05 -0.04 -0.12 -0.04 1.64 1.49 2kc5A4 LEU 76 HB3 0.05 -0.04 0.10 -0.04 1.64 1.71 2kc5A4 LEU 76 HG 0.06 0.01 -0.16 -0.04 1.64 1.51 2kc5A4 LEU 76 HD13 0.06 0.03 -0.03 -0.04 0.93 0.95 2kc5A4 LEU 76 HD23 0.04 0.01 0.01 -0.04 0.89 0.90 2kc5A4 ARG 77 H 0.18 0.32 0.05 -0.55 8.46 8.46 2kc5A4 ARG 77 HA 0.10 0.02 0.46 -0.75 4.34 4.17 2kc5A4 ARG 77 HB2 0.22 -0.03 -0.02 -0.04 1.90 2.04 2kc5A4 ARG 77 HB3 0.18 0.08 -0.03 -0.04 1.80 1.99 2kc5A4 ARG 77 HG2 0.38 0.13 -0.06 -0.04 1.67 2.09 2kc5A4 ARG 77 HG3 0.56 -0.00 -0.05 -0.04 1.67 2.13 2kc5A4 ARG 77 HD2 0.13 -0.00 -0.04 -0.04 3.22 3.27 2kc5A4 ARG 77 HD3 0.07 -0.02 -0.11 -0.04 3.22 3.12 2kc5A4 LYS 78 H 0.08 0.10 0.14 -0.55 8.42 8.18 2kc5A4 LYS 78 HA 0.07 0.14 0.76 -0.75 4.32 4.53 2kc5A4 LYS 78 HB2 0.05 -0.02 0.11 -0.04 1.87 1.96 2kc5A4 LYS 78 HB3 0.05 0.09 0.03 -0.04 1.79 1.92 2kc5A4 LYS 78 HG2 0.05 0.05 -0.06 -0.04 1.46 1.46 2kc5A4 LYS 78 HG3 0.04 -0.01 0.02 -0.04 1.46 1.46 2kc5A4 LYS 78 HD2 0.04 0.02 0.05 -0.04 1.69 1.76 2kc5A4 LYS 78 HD3 0.05 -0.02 0.08 -0.04 1.68 1.75 2kc5A4 LYS 78 HE2 0.04 0.02 -0.02 -0.04 2.99 2.99 2kc5A4 LYS 78 HE3 0.03 -0.01 -0.00 -0.04 2.99 2.97 2kc5A4 VAL 79 H 0.06 0.11 0.13 -0.55 8.24 7.98 2kc5A4 VAL 79 HA 0.07 0.20 0.40 -0.75 4.13 4.04 2kc5A4 VAL 79 HB 0.06 -0.02 0.06 -0.04 2.12 2.18 2kc5A4 VAL 79 HG13 0.07 0.01 -0.07 -0.04 0.97 0.94 2kc5A4 VAL 79 HG23 0.08 0.02 -0.16 -0.04 0.95 0.85 2kc5A4 SER 80 H 0.05 0.74 0.31 -0.55 8.46 9.01 2kc5A4 SER 80 HA 0.03 0.04 0.34 -0.75 4.49 4.15 2kc5A4 SER 80 HB2 0.04 0.14 0.08 -0.04 3.95 4.16 2kc5A4 SER 80 HB3 0.03 -0.03 0.17 -0.04 3.93 4.06 2kc5A4 GLU 81 H 0.05 0.11 -0.55 -0.55 8.60 7.67 2kc5A4 GLU 81 HA 0.04 0.11 0.67 -0.75 4.29 4.35 2kc5A4 GLU 81 HB2 0.07 0.11 -0.02 -0.04 2.09 2.21 2kc5A4 GLU 81 HB3 0.05 0.01 0.04 -0.04 1.99 2.05 2kc5A4 GLU 81 HG2 0.05 0.07 -0.31 -0.04 2.34 2.11 2kc5A4 GLU 81 HG3 0.05 -0.07 -0.04 -0.04 2.34 2.24 2kc5A4 LYS 82 H 0.04 0.16 0.15 -0.55 8.42 8.22 2kc5A4 LYS 82 HA 0.07 0.26 0.93 -0.75 4.32 4.83 2kc5A4 LYS 82 HB2 0.03 -0.04 0.02 -0.04 1.87 1.84 2kc5A4 LYS 82 HB3 0.05 -0.01 -0.16 -0.04 1.79 1.62 2kc5A4 LYS 82 HG2 0.02 0.04 -0.27 -0.04 1.46 1.20 2kc5A4 LYS 82 HG3 0.02 0.02 -0.29 -0.04 1.46 1.17 2kc5A4 LYS 82 HD2 0.01 -0.02 -0.07 -0.04 1.69 1.57 2kc5A4 LYS 82 HD3 0.01 -0.01 -0.13 -0.04 1.68 1.51 2kc5A4 LYS 82 HE2 -0.01 0.01 -0.10 -0.04 2.99 2.85 2kc5A4 LYS 82 HE3 0.00 0.03 -0.07 -0.04 2.99 2.91 2kc5A4 ILE 83 H 0.12 0.76 0.26 -0.55 8.25 8.85 2kc5A4 ILE 83 HA 0.07 0.08 0.81 -0.75 4.18 4.39 2kc5A4 ILE 83 HB 0.19 0.02 0.10 -0.04 1.89 2.16 2kc5A4 ILE 83 HG12 0.17 -0.01 -0.24 -0.04 1.49 1.37 2kc5A4 ILE 83 HG13 0.35 0.00 -0.11 -0.04 1.21 1.41 2kc5A4 ILE 83 HG23 0.14 0.02 -0.11 -0.04 0.93 0.94 2kc5A4 ILE 83 HD13 0.10 0.03 -0.13 -0.04 0.88 0.83 2kc5A4 GLY 84 H 0.05 0.15 0.10 -0.55 8.43 8.19 2kc5A4 GLY 84 HA2 0.09 0.09 0.57 -0.51 4.01 4.26 2kc5A4 GLY 84 HA3 0.05 -0.00 0.26 -0.51 4.01 3.80 2kc5A4 LEU 85 H 0.12 0.64 0.30 -0.55 8.37 8.88 2kc5A4 LEU 85 HA 0.05 0.09 0.81 -0.75 4.35 4.54 2kc5A4 LEU 85 HB2 0.07 0.09 0.04 -0.04 1.64 1.80 2kc5A4 LEU 85 HB3 -0.02 0.05 -0.06 -0.04 1.64 1.56 2kc5A4 LEU 85 HG 0.07 0.00 -0.35 -0.04 1.64 1.32 2kc5A4 LEU 85 HD13 -0.41 -0.00 -0.12 -0.04 0.93 0.36 2kc5A4 LEU 85 HD23 0.07 0.03 -0.04 -0.04 0.89 0.91 2kc5A4 GLN 86 H 0.06 0.17 0.15 -0.55 8.47 8.31 2kc5A4 GLN 86 HA 0.07 0.08 0.82 -0.75 4.36 4.57 2kc5A4 GLN 86 HB2 0.05 -0.02 0.08 -0.04 2.15 2.23 2kc5A4 GLN 86 HB3 0.08 0.00 0.05 -0.04 2.02 2.11 2kc5A4 GLN 86 HG2 0.04 -0.02 0.03 -0.04 2.40 2.41 2kc5A4 GLN 86 HG3 0.05 -0.01 -0.01 -0.04 2.39 2.37 2kc5A4 GLN 86 HE21 0.04 -0.08 0.05 -0.04 6.97 6.94 2kc5A4 GLN 86 HE22 0.05 0.24 -0.08 -0.04 7.69 7.86 2kc5A4 LEU 87 H 0.07 0.29 0.04 -0.55 8.37 8.22 2kc5A4 LEU 87 HA 0.10 0.10 0.42 -0.75 4.35 4.22 2kc5A4 LEU 87 HB2 -0.34 0.17 0.16 -0.04 1.64 1.58 2kc5A4 LEU 87 HB3 -0.19 0.04 -0.04 -0.04 1.64 1.41 2kc5A4 LEU 87 HG 0.09 -0.07 -0.10 -0.04 1.64 1.52 2kc5A4 LEU 87 HD13 -0.02 0.06 -0.05 -0.04 0.93 0.88 2kc5A4 LEU 87 HD23 0.13 -0.03 -0.18 -0.04 0.89 0.78 2kc5A4 PRO 88 HA 0.06 -0.01 0.29 -0.51 4.44 4.27 2kc5A4 PRO 88 HB2 0.04 0.17 -0.01 -0.04 2.28 2.44 2kc5A4 PRO 88 HB3 0.07 -0.03 0.10 -0.04 2.02 2.12 2kc5A4 PRO 88 HG2 0.18 0.18 0.18 -0.04 2.03 2.53 2kc5A4 PRO 88 HG3 0.18 -0.08 0.08 -0.04 2.03 2.17 2kc5A4 PRO 88 HD2 -0.22 0.37 0.32 -0.04 3.68 4.12 2kc5A4 PRO 88 HD3 0.19 0.01 0.22 -0.04 3.65 4.02 2kc5A4 TYR 89 H 0.09 0.20 -0.32 -0.55 8.29 7.71 2kc5A4 TYR 89 HA -0.03 0.06 0.47 -0.75 4.56 4.31 2kc5A4 TYR 89 HB2 -0.07 0.10 0.17 -0.04 3.06 3.22 2kc5A4 TYR 89 HB3 -0.04 0.05 -0.01 -0.04 2.98 2.94 2kc5A4 TYR 89 HD2 -0.04 0.08 -0.04 -0.04 7.15 7.12 2kc5A4 TYR 89 HE2 -0.05 -0.03 -0.04 -0.04 6.85 6.70 2kc5A4 GLY 90 H 0.06 0.40 -0.35 -0.55 8.43 7.99 2kc5A4 GLY 90 HA2 -0.01 -0.08 0.35 -0.51 4.01 3.76 2kc5A4 GLY 90 HA3 -0.07 0.15 0.60 -0.51 4.01 4.17 2kc5A4 THR 91 H 0.02 0.06 0.16 -0.55 8.28 7.96 2kc5A4 THR 91 HA 0.06 0.14 0.75 -0.75 4.39 4.59 2kc5A4 THR 91 HB 0.02 -0.02 0.11 -0.04 4.32 4.39 2kc5A4 THR 91 HG23 0.04 -0.01 -0.19 -0.04 1.22 1.02 2kc5A4 MET 92 H 0.11 0.64 0.39 -0.55 8.47 9.06 2kc5A4 MET 92 HA 0.05 0.06 0.76 -0.75 4.52 4.63 2kc5A4 MET 92 HB2 0.10 0.13 -0.38 -0.04 2.15 1.96 2kc5A4 MET 92 HB3 0.18 -0.01 -0.06 -0.04 2.03 2.10 2kc5A4 MET 92 HG2 -0.07 0.13 -0.14 -0.04 2.63 2.50 2kc5A4 MET 92 HG3 -0.00 -0.07 0.06 -0.04 2.56 2.51 2kc5A4 MET 92 HE3 -0.06 -0.01 -0.10 -0.04 2.10 1.89 2kc5A4 THR 93 H 0.03 0.14 0.13 -0.55 8.28 8.03 2kc5A4 THR 93 HA 0.13 0.23 0.84 -0.75 4.39 4.84 2kc5A4 THR 93 HB 0.04 0.00 -0.17 -0.04 4.32 4.15 2kc5A4 THR 93 HG23 0.05 -0.02 -0.25 -0.04 1.22 0.96 2kc5A4 PHE 94 H 0.27 0.68 0.35 -0.55 8.34 9.09 2kc5A4 PHE 94 HA -0.03 0.20 0.86 -0.75 4.62 4.89 2kc5A4 PHE 94 HB2 0.01 0.00 0.07 -0.04 3.15 3.19 2kc5A4 PHE 94 HB3 -0.05 -0.03 -0.09 -0.04 3.06 2.85 2kc5A4 PHE 94 HD2 -0.06 -0.02 -0.43 -0.04 7.28 6.73 2kc5A4 PHE 94 HE2 -0.09 -0.02 -0.36 -0.04 7.38 6.87 2kc5A4 PHE 94 HZ -0.12 -0.00 -0.15 -0.04 7.32 7.00 2kc5A4 THR 95 H -0.04 0.61 0.33 -0.55 8.28 8.64 2kc5A4 THR 95 HA 0.04 0.19 0.75 -0.75 4.39 4.61 2kc5A4 THR 95 HB -0.04 -0.05 0.02 -0.04 4.32 4.20 2kc5A4 THR 95 HG23 0.01 0.04 -0.15 -0.04 1.22 1.08 2kc5A4 VAL 96 H 0.05 0.73 0.28 -0.55 8.24 8.76 2kc5A4 VAL 96 HA 0.00 0.24 0.89 -0.75 4.13 4.50 2kc5A4 VAL 96 HB 0.08 -0.11 0.27 -0.04 2.12 2.32 2kc5A4 VAL 96 HG13 0.10 -0.01 -0.19 -0.04 0.97 0.83 2kc5A4 VAL 96 HG23 0.16 0.00 -0.08 -0.04 0.95 0.99 2kc5A4 GLY 97 H -0.20 0.71 0.34 -0.55 8.43 8.73 2kc5A4 GLY 97 HA2 0.02 0.06 0.74 -0.51 4.01 4.33 2kc5A4 GLY 97 HA3 -0.16 0.02 0.18 -0.51 4.01 3.54 2kc5A4 GLU 98 H 0.17 0.27 0.10 -0.55 8.60 8.59 2kc5A4 GLU 98 HA 0.25 0.36 0.44 -0.75 4.29 4.59 2kc5A4 GLU 98 HB2 0.12 0.05 -0.16 -0.04 2.09 2.05 2kc5A4 GLU 98 HB3 0.11 -0.02 0.01 -0.04 1.99 2.04 2kc5A4 GLU 98 HG2 0.08 -0.02 -0.30 -0.04 2.34 2.05 2kc5A4 GLU 98 HG3 0.10 -0.07 -0.15 -0.04 2.34 2.18 2kc5A4 LEU 99 H 0.10 0.43 0.07 -0.55 8.37 8.43 2kc5A4 LEU 99 HA 0.00 0.13 0.70 -0.75 4.35 4.43 2kc5A4 LEU 99 HB2 0.05 0.04 -0.30 -0.04 1.64 1.39 2kc5A4 LEU 99 HB3 -0.34 0.03 -0.12 -0.04 1.64 1.17 2kc5A4 LEU 99 HG -0.34 0.13 -0.11 -0.04 1.64 1.29 2kc5A4 LEU 99 HD13 -0.40 -0.03 -0.00 -0.04 0.93 0.46 2kc5A4 LEU 99 HD23 -0.83 0.02 -0.07 -0.04 0.89 -0.03 2kc5A4 ASP 100 H -0.07 0.17 0.11 -0.55 8.40 8.06 2kc5A4 ASP 100 HA -0.03 0.01 0.41 -0.75 4.63 4.27 2kc5A4 ASP 100 HB2 -0.03 0.04 0.12 -0.04 2.71 2.81 2kc5A4 ASP 100 HB3 -0.06 0.02 0.14 -0.04 2.70 2.76 2kc5A4 GLY 101 H -0.03 0.13 0.19 -0.55 8.43 8.18 2kc5A4 GLY 101 HA2 -0.03 0.02 0.34 -0.51 4.01 3.83 2kc5A4 GLY 101 HA3 -0.06 0.08 0.44 -0.51 4.01 3.96 2kc5A4 VAL 102 H -0.06 0.22 -0.40 -0.55 8.24 7.45 2kc5A4 VAL 102 HA -0.02 0.12 0.76 -0.75 4.13 4.24 2kc5A4 VAL 102 HB -0.28 0.02 -0.11 -0.04 2.12 1.71 2kc5A4 VAL 102 HG13 -0.49 0.02 -0.18 -0.04 0.97 0.27 2kc5A4 VAL 102 HG23 -0.33 0.02 -0.38 -0.04 0.95 0.22 2kc5A4 SER 103 H 0.01 0.31 0.22 -0.55 8.46 8.46 2kc5A4 SER 103 HA 0.07 -0.05 0.30 -0.75 4.49 4.06 2kc5A4 SER 103 HB2 0.08 0.28 0.26 -0.04 3.95 4.53 2kc5A4 SER 103 HB3 0.07 -0.06 0.23 -0.04 3.93 4.12 2kc5A4 GLN 104 H 0.12 0.06 0.16 -0.55 8.47 8.26 2kc5A4 GLN 104 HA 0.20 0.24 0.60 -0.75 4.36 4.64 2kc5A4 GLN 104 HB2 0.12 -0.03 0.13 -0.04 2.15 2.32 2kc5A4 GLN 104 HB3 0.13 0.03 -0.05 -0.04 2.02 2.09 2kc5A4 GLN 104 HG2 0.13 0.08 -0.04 -0.04 2.40 2.52 2kc5A4 GLN 104 HG3 0.12 -0.01 -0.09 -0.04 2.39 2.36 2kc5A4 GLN 104 HE21 0.09 0.53 0.04 -0.04 6.97 7.59 2kc5A4 GLN 104 HE22 0.07 -0.09 -0.01 -0.04 7.69 7.62 2kc5A4 TYR 105 H 0.24 0.61 0.38 -0.55 8.29 8.97 2kc5A4 TYR 105 HA 0.01 0.07 0.45 -0.75 4.56 4.33 2kc5A4 TYR 105 HB2 0.22 0.05 0.24 -0.04 3.06 3.53 2kc5A4 TYR 105 HB3 0.19 0.12 -0.15 -0.04 2.98 3.10 2kc5A4 TYR 105 HD2 0.13 0.13 -0.16 -0.04 7.15 7.20 2kc5A4 TYR 105 HE2 0.14 -0.07 -0.35 -0.04 6.85 6.53 2kc5A4 LEU 106 H -0.06 0.69 0.36 -0.55 8.37 8.82 2kc5A4 LEU 106 HA -0.12 0.27 1.04 -0.75 4.35 4.79 2kc5A4 LEU 106 HB2 -0.14 0.02 0.00 -0.04 1.64 1.48 2kc5A4 LEU 106 HB3 0.06 -0.00 -0.12 -0.04 1.64 1.54 2kc5A4 LEU 106 HG 0.10 0.07 -0.27 -0.04 1.64 1.50 2kc5A4 LEU 106 HD13 -0.07 0.01 -0.32 -0.04 0.93 0.50 2kc5A4 LEU 106 HD23 0.11 -0.01 -0.14 -0.04 0.89 0.81 2kc5A4 SER 107 H -0.06 0.75 0.34 -0.55 8.46 8.94 2kc5A4 SER 107 HA -0.00 0.25 0.89 -0.75 4.49 4.88 2kc5A4 SER 107 HB2 -0.10 -0.02 -0.05 -0.04 3.95 3.73 2kc5A4 SER 107 HB3 -0.26 0.02 -0.20 -0.04 3.93 3.44 2kc5A4 CYS 108 H -0.20 0.73 0.17 -0.55 8.50 8.65 2kc5A4 CYS 108 HA -0.33 0.04 0.57 -0.75 4.58 4.11 2kc5A4 CYS 108 HB2 -1.83 0.01 -0.08 -0.04 2.97 1.03 2kc5A4 CYS 108 HB3 -0.86 -0.07 0.10 -0.04 2.97 2.10 2kc5A4 SER 109 H -0.17 0.12 0.08 -0.55 8.46 7.94 2kc5A4 SER 109 HA -0.18 0.02 0.63 -0.75 4.49 4.20 2kc5A4 SER 109 HB2 -0.11 0.03 0.06 -0.04 3.95 3.90 2kc5A4 SER 109 HB3 -0.14 0.03 -0.01 -0.04 3.93 3.77 2kc5A4 LEU 110 H -0.14 0.55 0.52 -0.55 8.37 8.76 2kc5A4 LEU 110 HA -0.09 0.14 0.74 -0.75 4.35 4.39 2kc5A4 LEU 110 HB2 -0.10 0.04 0.17 -0.04 1.64 1.71 2kc5A4 LEU 110 HB3 -0.08 -0.01 0.04 -0.04 1.64 1.54 2kc5A4 LEU 110 HG -0.15 -0.11 0.12 -0.04 1.64 1.46 2kc5A4 LEU 110 HD13 -0.14 -0.00 -0.08 -0.04 0.93 0.67 2kc5A4 LEU 110 HD23 -0.18 0.02 -0.10 -0.04 0.89 0.59 2kc5A4 MET 111 H -0.09 0.41 0.37 -0.55 8.47 8.61 2kc5A4 MET 111 HA -0.05 0.08 0.40 -0.75 4.52 4.20 2kc5A4 MET 111 HB2 -0.02 0.06 0.06 -0.04 2.15 2.21 2kc5A4 MET 111 HB3 -0.03 0.11 0.14 -0.04 2.03 2.22 2kc5A4 MET 111 HG2 -0.02 0.01 -0.12 -0.04 2.63 2.45 2kc5A4 MET 111 HG3 -0.04 -0.02 -0.44 -0.04 2.56 2.02 2kc5A4 MET 111 HE3 -0.04 0.00 -0.09 -0.04 2.10 1.93 2kc5A4 SER 112 H -0.02 0.14 0.15 -0.55 8.46 8.18 2kc5A4 SER 112 HA -0.05 0.09 0.80 -0.75 4.49 4.57 2kc5A4 SER 112 HB2 0.01 -0.07 0.12 -0.04 3.95 3.96 2kc5A4 SER 112 HB3 0.02 0.18 0.05 -0.04 3.93 4.14 2kc5A4 PRO 113 HA 0.00 0.07 0.51 -0.51 4.44 4.51 2kc5A4 PRO 113 HB2 0.01 -0.01 -0.10 -0.04 2.28 2.15 2kc5A4 PRO 113 HB3 -0.01 -0.01 -0.01 -0.04 2.02 1.95 2kc5A4 PRO 113 HG2 0.02 0.11 -0.14 -0.04 2.03 1.98 2kc5A4 PRO 113 HG3 -0.02 0.08 -0.10 -0.04 2.03 1.95 2kc5A4 PRO 113 HD2 -0.03 0.14 -0.13 -0.04 3.68 3.62 2kc5A4 PRO 113 HD3 -0.07 0.08 -0.13 -0.04 3.65 3.49 2kc5A4 LEU 114 H 0.03 0.21 0.12 -0.55 8.37 8.18 2kc5A4 LEU 114 HA 0.04 0.18 0.81 -0.75 4.35 4.62 2kc5A4 LEU 114 HB2 0.02 0.13 -0.14 -0.04 1.64 1.61 2kc5A4 LEU 114 HB3 0.05 0.01 0.06 -0.04 1.64 1.71 2kc5A4 LEU 114 HG 0.07 -0.27 -0.07 -0.04 1.64 1.33 2kc5A4 LEU 114 HD13 0.03 0.00 0.07 -0.04 0.93 0.99 2kc5A4 LEU 114 HD23 0.00 0.02 -0.01 -0.04 0.89 0.86 2kc5A4 SER 115 H 0.05 0.22 0.10 -0.55 8.46 8.28 2kc5A4 SER 115 HA 0.03 0.07 0.18 -0.75 4.49 4.02 2kc5A4 SER 115 HB2 0.05 -0.01 0.04 -0.04 3.95 3.99 2kc5A4 SER 115 HB3 0.03 0.03 0.08 -0.04 3.93 4.03 2kc5A4 HIS 116 H 0.13 0.04 -0.48 -0.55 8.41 7.56 2kc5A4 HIS 116 HA 0.00 -0.01 0.40 -0.75 4.63 4.27 2kc5A4 HIS 116 HB2 0.00 -0.01 0.06 -0.04 3.26 3.27 2kc5A4 HIS 116 HB3 0.00 0.04 0.06 -0.04 3.20 3.26 2kc5A4 HIS 116 HD2 0.00 0.02 -0.12 -0.04 6.97 6.83 2kc5A4 HIS 116 HE1 0.00 -0.00 -0.01 -0.04 7.75 7.69 2kc5A4 SER 117 H -0.24 0.11 0.26 -0.55 8.46 8.04 2kc5A4 SER 117 HA -0.14 0.01 0.35 -0.75 4.49 3.95 2kc5A4 SER 117 HB2 -0.16 0.13 -0.02 -0.04 3.95 3.87 2kc5A4 SER 117 HB3 -0.12 -0.04 0.17 -0.04 3.93 3.90 2kc5A4 MET 118 H -0.03 0.41 -0.49 -0.55 8.47 7.81 2kc5A4 MET 118 HA -0.01 0.01 0.59 -0.75 4.52 4.36 2kc5A4 MET 118 HB2 0.01 0.05 -0.03 -0.04 2.15 2.14 2kc5A4 MET 118 HB3 0.01 -0.05 -0.11 -0.04 2.03 1.84 2kc5A4 MET 118 HG2 0.02 0.15 -0.07 -0.04 2.63 2.69 2kc5A4 MET 118 HG3 0.02 -0.03 -0.19 -0.04 2.56 2.32 2kc5A4 MET 118 HE3 0.01 -0.00 -0.10 -0.04 2.10 1.97 2kc5A4 SER 119 H -0.01 0.21 0.22 -0.55 8.46 8.33 2kc5A4 SER 119 HA -0.01 0.23 0.52 -0.75 4.49 4.47 2kc5A4 SER 119 HB2 -0.03 -0.06 0.17 -0.04 3.95 3.98 2kc5A4 SER 119 HB3 -0.03 0.28 -0.15 -0.04 3.93 3.99 2kc5A4 ILE 120 H -0.03 0.25 0.16 -0.55 8.25 8.08 2kc5A4 ILE 120 HA -0.04 0.14 0.52 -0.75 4.18 4.05 2kc5A4 ILE 120 HB -0.05 0.01 0.06 -0.04 1.89 1.87 2kc5A4 ILE 120 HG12 -0.03 0.07 0.03 -0.04 1.49 1.53 2kc5A4 ILE 120 HG13 -0.02 0.04 0.05 -0.04 1.21 1.24 2kc5A4 ILE 120 HG23 -0.07 0.02 0.02 -0.04 0.93 0.86 2kc5A4 ILE 120 HD13 -0.03 -0.00 0.09 -0.04 0.88 0.90 2kc5A4 GLU 121 H -0.04 0.09 -0.16 -0.55 8.60 7.94 2kc5A4 GLU 121 HA -0.08 0.11 0.34 -0.75 4.29 3.90 2kc5A4 GLU 121 HB2 -0.03 0.01 0.08 -0.04 2.09 2.11 2kc5A4 GLU 121 HB3 -0.04 0.07 0.03 -0.04 1.99 2.01 2kc5A4 GLU 121 HG2 -0.05 0.04 -0.01 -0.04 2.34 2.28 2kc5A4 GLU 121 HG3 -0.04 -0.07 0.05 -0.04 2.34 2.24 2kc5A4 GLU 122 H -0.03 0.05 -0.15 -0.55 8.60 7.93 2kc5A4 GLU 122 HA -0.01 0.06 0.45 -0.75 4.29 4.03 2kc5A4 GLU 122 HB2 -0.01 -0.20 0.19 -0.04 2.09 2.02 2kc5A4 GLU 122 HB3 -0.00 0.08 0.05 -0.04 1.99 2.08 2kc5A4 GLU 122 HG2 -0.02 -0.11 0.04 -0.04 2.34 2.21 2kc5A4 GLU 122 HG3 -0.02 0.31 0.09 -0.04 2.34 2.68 2kc5A4 GLY 123 H -0.03 0.41 -0.35 -0.55 8.43 7.91 2kc5A4 GLY 123 HA2 0.02 0.06 0.39 -0.51 4.01 3.96 2kc5A4 GLY 123 HA3 -0.02 0.09 0.26 -0.51 4.01 3.83 2kc5A4 GLN 124 H -0.17 0.55 -0.05 -0.55 8.47 8.26 2kc5A4 GLN 124 HA -0.32 0.01 0.28 -0.75 4.36 3.58 2kc5A4 GLN 124 HB2 -0.21 0.05 0.18 -0.04 2.15 2.13 2kc5A4 GLN 124 HB3 -0.28 -0.02 0.03 -0.04 2.02 1.70 2kc5A4 GLN 124 HG2 -1.73 -0.04 -0.01 -0.04 2.40 0.58 2kc5A4 GLN 124 HG3 -0.52 0.13 0.07 -0.04 2.39 2.02 2kc5A4 GLN 124 HE21 -0.36 0.00 -0.02 -0.04 6.97 6.55 2kc5A4 GLN 124 HE22 -0.16 -0.00 -0.02 -0.04 7.69 7.47 2kc5A4 ARG 125 H -0.05 0.71 -0.02 -0.55 8.46 8.55 2kc5A4 ARG 125 HA 0.03 -0.01 0.31 -0.75 4.34 3.92 2kc5A4 ARG 125 HB2 -0.01 0.02 0.08 -0.04 1.90 1.94 2kc5A4 ARG 125 HB3 -0.01 0.02 0.11 -0.04 1.80 1.89 2kc5A4 ARG 125 HG2 0.01 -0.00 -0.17 -0.04 1.67 1.47 2kc5A4 ARG 125 HG3 0.01 -0.03 0.01 -0.04 1.67 1.63 2kc5A4 ARG 125 HD2 -0.00 -0.03 -0.06 -0.04 3.22 3.08 2kc5A4 ARG 125 HD3 -0.00 0.01 -0.06 -0.04 3.22 3.12 2kc5A4 LEU 126 H 0.02 0.66 -0.21 -0.55 8.37 8.29 2kc5A4 LEU 126 HA 0.02 0.00 0.41 -0.75 4.35 4.03 2kc5A4 LEU 126 HB2 0.01 0.02 0.10 -0.04 1.64 1.73 2kc5A4 LEU 126 HB3 0.02 0.08 0.06 -0.04 1.64 1.76 2kc5A4 LEU 126 HG -0.00 -0.02 -0.05 -0.04 1.64 1.53 2kc5A4 LEU 126 HD13 0.00 -0.01 -0.02 -0.04 0.93 0.86 2kc5A4 LEU 126 HD23 0.00 0.00 -0.06 -0.04 0.89 0.79 2kc5A4 THR 127 H 0.10 0.52 -0.21 -0.55 8.28 8.14 2kc5A4 THR 127 HA 0.07 0.06 0.42 -0.75 4.39 4.19 2kc5A4 THR 127 HB 0.35 0.02 0.04 -0.04 4.32 4.69 2kc5A4 THR 127 HG23 0.11 -0.03 -0.27 -0.04 1.22 0.98 2kc5A4 ASP 128 H 0.18 0.57 -0.12 -0.55 8.40 8.48 2kc5A4 ASP 128 HA 0.47 -0.00 0.38 -0.75 4.63 4.72 2kc5A4 ASP 128 HB2 0.22 -0.01 0.09 -0.04 2.71 2.97 2kc5A4 ASP 128 HB3 0.13 0.14 0.17 -0.04 2.70 3.11 2kc5A4 ASP 129 H 0.06 0.73 -0.00 -0.55 8.40 8.64 2kc5A4 ASP 129 HA 0.00 -0.02 0.35 -0.75 4.63 4.20 2kc5A4 ASP 129 HB2 0.02 0.03 0.10 -0.04 2.71 2.81 2kc5A4 ASP 129 HB3 0.01 0.05 0.11 -0.04 2.70 2.83 2kc5A4 CYS 130 H -0.01 0.46 -0.47 -0.55 8.50 7.93 2kc5A4 CYS 130 HA -0.10 0.02 0.30 -0.75 4.58 4.05 2kc5A4 CYS 130 HB2 -0.03 0.11 0.14 -0.04 2.97 3.14 2kc5A4 CYS 130 HB3 -0.10 -0.06 -0.05 -0.04 2.97 2.72 2kc5A4 ALA 131 H -0.14 0.40 -0.21 -0.55 8.40 7.90 2kc5A4 ALA 131 HA -0.33 0.06 0.47 -0.75 4.34 3.78 2kc5A4 ALA 131 HB3 -1.03 0.02 -0.01 -0.04 1.41 0.35 2kc5A4 ARG 132 H -0.26 0.65 -0.05 -0.55 8.46 8.25 2kc5A4 ARG 132 HA -0.17 -0.06 0.29 -0.75 4.34 3.65 2kc5A4 ARG 132 HB2 -0.04 -0.02 0.06 -0.04 1.90 1.87 2kc5A4 ARG 132 HB3 -0.06 0.08 0.18 -0.04 1.80 1.96 2kc5A4 ARG 132 HG2 0.00 -0.03 -0.04 -0.04 1.67 1.57 2kc5A4 ARG 132 HG3 -0.02 0.06 -0.22 -0.04 1.67 1.44 2kc5A4 ARG 132 HD2 -0.02 -0.10 -0.10 -0.04 3.22 2.97 2kc5A4 ARG 132 HD3 0.02 -0.02 -0.03 -0.04 3.22 3.14 2kc5A4 MET 133 H -0.11 0.69 -0.07 -0.55 8.47 8.43 2kc5A4 MET 133 HA -0.04 -0.03 0.38 -0.75 4.52 4.07 2kc5A4 MET 133 HB2 -0.06 -0.03 0.10 -0.04 2.15 2.11 2kc5A4 MET 133 HB3 -0.17 0.18 0.13 -0.04 2.03 2.13 2kc5A4 MET 133 HG2 -0.26 0.04 -0.27 -0.04 2.63 2.10 2kc5A4 MET 133 HG3 0.03 -0.05 -0.01 -0.04 2.56 2.49 2kc5A4 MET 133 HE3 -0.23 0.02 0.01 -0.04 2.10 1.86 2kc5A4 ILE 134 H -0.27 0.38 -0.32 -0.55 8.25 7.49 2kc5A4 ILE 134 HA -0.30 0.11 0.60 -0.75 4.18 3.84 2kc5A4 ILE 134 HB -0.38 -0.07 0.08 -0.04 1.89 1.49 2kc5A4 ILE 134 HG12 -0.29 0.19 0.21 -0.04 1.49 1.57 2kc5A4 ILE 134 HG13 -0.26 -0.05 -0.13 -0.04 1.21 0.73 2kc5A4 ILE 134 HG23 -1.02 0.04 -0.04 -0.04 0.93 -0.12 2kc5A4 ILE 134 HD13 -0.13 -0.03 -0.01 -0.04 0.88 0.67 2kc5A4 LEU 135 H -0.20 0.43 -0.14 -0.55 8.37 7.90 2kc5A4 LEU 135 HA -0.36 0.03 0.51 -0.75 4.35 3.78 2kc5A4 LEU 135 HB2 -0.15 0.02 0.14 -0.04 1.64 1.60 2kc5A4 LEU 135 HB3 -0.02 -0.05 -0.01 -0.04 1.64 1.51 2kc5A4 LEU 135 HG -0.32 0.11 -0.08 -0.04 1.64 1.31 2kc5A4 LEU 135 HD13 -0.26 -0.05 -0.14 -0.04 0.93 0.44 2kc5A4 LEU 135 HD23 -0.08 -0.01 -0.07 -0.04 0.89 0.69 2kc5A4 SER 136 H -0.04 0.29 0.09 -0.55 8.46 8.26 2kc5A4 SER 136 HA 0.05 0.19 0.72 -0.75 4.49 4.70 2kc5A4 SER 136 HB2 0.05 -0.04 0.00 -0.04 3.95 3.92 2kc5A4 SER 136 HB3 0.07 -0.01 0.09 -0.04 3.93 4.04 2kc5A4 LEU 137 H -0.00 0.24 -0.04 -0.55 8.37 8.02 2kc5A4 LEU 137 HA 0.01 -0.04 0.38 -0.75 4.35 3.96 2kc5A4 LEU 137 HB2 0.00 0.11 0.14 -0.04 1.64 1.86 2kc5A4 LEU 137 HB3 0.04 0.02 0.07 -0.04 1.64 1.72 2kc5A4 LEU 137 HG 0.02 0.12 -0.04 -0.04 1.64 1.69 2kc5A4 LEU 137 HD13 0.00 -0.04 -0.07 -0.04 0.93 0.78 2kc5A4 LEU 137 HD23 0.04 -0.02 0.02 -0.04 0.89 0.88 2kc5A4 PRO 138 HA 0.03 0.12 0.37 -0.51 4.44 4.44 2kc5A4 PRO 138 HB2 0.02 0.02 -0.03 -0.04 2.28 2.24 2kc5A4 PRO 138 HB3 0.02 0.04 0.09 -0.04 2.02 2.13 2kc5A4 PRO 138 HG2 0.02 -0.02 -0.03 -0.04 2.03 1.96 2kc5A4 PRO 138 HG3 0.02 -0.01 0.03 -0.04 2.03 2.04 2kc5A4 PRO 138 HD2 0.02 0.02 0.18 -0.04 3.68 3.86 2kc5A4 PRO 138 HD3 0.02 0.18 0.22 -0.04 3.65 4.03 2kc5A4 VAL 139 H 0.02 0.25 0.17 -0.55 8.24 8.13 2kc5A4 VAL 139 HA 0.01 0.10 0.68 -0.75 4.13 4.17 2kc5A4 VAL 139 HB 0.01 -0.01 0.04 -0.04 2.12 2.12 2kc5A4 VAL 139 HG13 0.01 0.02 0.03 -0.04 0.97 0.98 2kc5A4 VAL 139 HG23 0.01 0.03 -0.15 -0.04 0.95 0.80 2kc5A4 THR 140 H 0.01 0.10 0.09 -0.55 8.28 7.93 2kc5A4 THR 140 HA 0.01 0.02 0.32 -0.75 4.39 3.98 2kc5A4 THR 140 HB 0.01 0.00 0.08 -0.04 4.32 4.37 2kc5A4 THR 140 HG23 0.01 -0.00 -0.09 -0.04 1.22 1.10 2kc5A4 ASN 141 H 0.01 0.18 0.11 -0.55 8.53 8.29 2kc5A4 ASN 141 HA 0.01 0.13 0.53 -0.75 4.76 4.67 2kc5A4 ASN 141 HB2 0.01 0.07 0.01 -0.04 2.88 2.93 2kc5A4 ASN 141 HB3 0.01 -0.03 0.08 -0.04 2.79 2.81 2kc5A4 ASN 141 HD21 0.01 -0.02 0.06 -0.04 7.03 7.04 2kc5A4 ASN 141 HD22 0.01 0.00 -0.03 -0.04 7.74 7.68 2kc5A4 PRO 142 HA 0.01 0.07 0.63 -0.51 4.44 4.64 2kc5A4 PRO 142 HB2 0.00 0.03 -0.00 -0.04 2.28 2.27 2kc5A4 PRO 142 HB3 0.00 0.00 0.08 -0.04 2.02 2.07 2kc5A4 PRO 142 HG2 0.00 0.03 0.11 -0.04 2.03 2.14 2kc5A4 PRO 142 HG3 0.00 0.02 0.06 -0.04 2.03 2.07 2kc5A4 PRO 142 HD2 0.01 0.12 0.19 -0.04 3.68 3.96 2kc5A4 PRO 142 HD3 0.00 0.10 0.03 -0.04 3.65 3.75 2kc5A4 ASP 143 H 0.01 0.29 0.26 -0.55 8.40 8.41 2kc5A4 ASP 143 HA 0.01 0.08 0.56 -0.75 4.63 4.52 2kc5A4 ASP 143 HB2 0.01 0.10 -0.18 -0.04 2.71 2.59 2kc5A4 ASP 143 HB3 0.01 0.00 -0.05 -0.04 2.70 2.62 2kc5A4 VAL 144 H 0.01 0.29 0.16 -0.55 8.24 8.15 2kc5A4 VAL 144 HA 0.01 0.13 0.63 -0.75 4.13 4.15 2kc5A4 VAL 144 HB -0.00 0.02 -0.09 -0.04 2.12 2.00 2kc5A4 VAL 144 HG13 -0.01 -0.00 -0.03 -0.04 0.97 0.88 2kc5A4 VAL 144 HG23 -0.01 0.04 0.00 -0.04 0.95 0.94 2kc5A4 PRO 145 HA 0.04 0.09 0.55 -0.51 4.44 4.60 2kc5A4 PRO 145 HB2 0.06 0.05 0.10 -0.04 2.28 2.45 2kc5A4 PRO 145 HB3 0.03 0.01 0.11 -0.04 2.02 2.13 2kc5A4 PRO 145 HG2 0.03 0.09 -0.10 -0.04 2.03 2.01 2kc5A4 PRO 145 HG3 0.03 0.02 0.03 -0.04 2.03 2.07 2kc5A4 PRO 145 HD2 0.01 0.09 0.19 -0.04 3.68 3.93 2kc5A4 PRO 145 HD3 0.02 0.13 0.08 -0.04 3.65 3.84 2kc5A4 HIS 146 H 0.13 0.07 0.11 -0.55 8.41 8.17 2kc5A4 HIS 146 HA 0.00 0.02 0.53 -0.75 4.63 4.43 2kc5A4 HIS 146 HB2 0.00 -0.04 0.12 -0.04 3.26 3.30 2kc5A4 HIS 146 HB3 0.01 -0.02 0.09 -0.04 3.20 3.24 2kc5A4 HIS 146 HD2 0.00 -0.04 0.01 -0.04 6.97 6.90 2kc5A4 HIS 146 HE1 -0.00 0.15 -0.27 -0.04 7.75 7.59 2kc5A4 ALA 147 H -0.33 0.08 0.17 -0.55 8.40 7.78 2kc5A4 ALA 147 HA -0.02 0.03 0.54 -0.75 4.34 4.13 2kc5A4 ALA 147 HB3 -0.09 -0.00 0.08 -0.04 1.41 1.36 2kc5A4 GLY 148 H 0.03 0.07 0.14 -0.55 8.43 8.13 2kc5A4 GLY 148 HA2 0.05 -0.04 0.33 -0.51 4.01 3.84 2kc5A4 GLY 148 HA3 0.05 0.10 0.53 -0.51 4.01 4.18 2kc5A4 ARG 149 H 0.06 0.04 0.10 -0.55 8.46 8.12 2kc5A4 ARG 149 HA 0.05 0.07 0.49 -0.75 4.34 4.19 2kc5A4 ARG 149 HB2 0.03 0.02 0.06 -0.04 1.90 1.97 2kc5A4 ARG 149 HB3 0.02 0.02 0.10 -0.04 1.80 1.90 2kc5A4 ARG 149 HG2 0.03 0.01 0.02 -0.04 1.67 1.70 2kc5A4 ARG 149 HG3 0.04 -0.06 0.05 -0.04 1.67 1.65 2kc5A4 ARG 149 HD2 0.03 0.01 0.03 -0.04 3.22 3.25 2kc5A4 ARG 149 HD3 0.03 0.02 0.02 -0.04 3.22 3.25 2kc5A4 ARG 150 H -0.06 0.05 0.10 -0.55 8.46 8.00 2kc5A4 ARG 150 HA -0.18 0.07 0.45 -0.75 4.34 3.92 2kc5A4 ARG 150 HB2 -0.16 -0.00 0.09 -0.04 1.90 1.79 2kc5A4 ARG 150 HB3 -0.07 -0.03 -0.03 -0.04 1.80 1.63 2kc5A4 ARG 150 HG2 -0.08 -0.02 -0.04 -0.04 1.67 1.48 2kc5A4 ARG 150 HG3 -0.07 0.19 -0.19 -0.04 1.67 1.55 2kc5A4 ARG 150 HD2 -0.16 -0.04 0.09 -0.04 3.22 3.07 2kc5A4 ARG 150 HD3 -0.20 -0.01 0.03 -0.04 3.22 2.99 2kc5A4 ALA 151 H -0.00 0.11 0.12 -0.55 8.40 8.09 2kc5A4 ALA 151 HA -0.01 0.07 0.58 -0.75 4.34 4.24 2kc5A4 ALA 151 HB3 0.00 0.00 0.12 -0.04 1.41 1.50 2kc5A4 LEU 152 H -0.05 0.32 0.23 -0.55 8.37 8.32 2kc5A4 LEU 152 HA -0.17 0.08 0.66 -0.75 4.35 4.16 2kc5A4 LEU 152 HB2 -0.09 0.03 -0.42 -0.04 1.64 1.11 2kc5A4 LEU 152 HB3 -0.07 0.05 -0.08 -0.04 1.64 1.50 2kc5A4 LEU 152 HG -0.44 -0.02 -0.23 -0.04 1.64 0.90 2kc5A4 LEU 152 HD13 -0.35 -0.01 0.03 -0.04 0.93 0.56 2kc5A4 LEU 152 HD23 0.09 -0.01 -0.08 -0.04 0.89 0.85 2kc5A4 LEU 153 H -0.40 0.30 0.18 -0.55 8.37 7.91 2kc5A4 LEU 153 HA -0.15 0.11 0.69 -0.75 4.35 4.25 2kc5A4 LEU 153 HB2 -0.09 0.05 -0.17 -0.04 1.64 1.40 2kc5A4 LEU 153 HB3 -0.12 -0.02 -0.03 -0.04 1.64 1.43 2kc5A4 LEU 153 HG -0.04 0.04 -0.16 -0.04 1.64 1.44 2kc5A4 LEU 153 HD13 0.00 -0.02 0.12 -0.04 0.93 0.99 2kc5A4 LEU 153 HD23 -0.03 -0.01 -0.05 -0.04 0.89 0.76 2kc5A4 PHE 154 H 0.04 0.26 0.21 -0.55 8.34 8.30 2kc5A4 PHE 154 HA 0.00 0.17 0.74 -0.75 4.62 4.78 2kc5A4 PHE 154 HB2 0.00 -0.01 0.02 -0.04 3.15 3.12 2kc5A4 PHE 154 HB3 -0.00 0.03 0.09 -0.04 3.06 3.14 2kc5A4 PHE 154 HD2 -0.00 0.01 -0.02 -0.04 7.28 7.22 2kc5A4 PHE 154 HE2 -0.00 0.01 -0.05 -0.04 7.38 7.29 2kc5A4 PHE 154 HZ -0.01 0.00 -0.05 -0.04 7.32 7.23 2kc5A4 GLY 155 H 0.17 0.36 0.19 -0.55 8.43 8.60 2kc5A4 GLY 155 HA2 0.07 0.11 0.42 -0.51 4.01 4.10 2kc5A4 GLY 155 HA3 0.05 0.03 0.36 -0.51 4.01 3.94 2kc5A4 ARG 156 H 0.03 0.16 0.15 -0.55 8.46 8.24 2kc5A4 ARG 156 HA 0.03 0.14 0.37 -0.75 4.34 4.12 2kc5A4 ARG 156 HB2 0.02 0.02 0.11 -0.04 1.90 2.01 2kc5A4 ARG 156 HB3 0.02 -0.06 0.06 -0.04 1.80 1.78 2kc5A4 ARG 156 HG2 0.01 0.01 -0.09 -0.04 1.67 1.56 2kc5A4 ARG 156 HG3 0.01 0.04 0.05 -0.04 1.67 1.73 2kc5A4 ARG 156 HD2 0.01 0.02 -0.00 -0.04 3.22 3.20 2kc5A4 ARG 156 HD3 0.01 0.01 0.01 -0.04 3.22 3.22 2kc5A4 ARG 157 H 0.03 -0.03 -0.27 -0.55 8.46 7.64 2kc5A4 ARG 157 HA 0.02 0.03 0.25 -0.75 4.34 3.88 2kc5A4 ARG 157 HB2 0.03 -0.02 -0.10 -0.04 1.90 1.76 2kc5A4 ARG 157 HB3 0.02 0.08 0.08 -0.04 1.80 1.94 2kc5A4 ARG 157 HG2 0.01 0.07 0.04 -0.04 1.67 1.75 2kc5A4 ARG 157 HG3 0.01 -0.02 0.01 -0.04 1.67 1.64 2kc5A4 ARG 157 HD2 0.02 -0.05 0.06 -0.04 3.22 3.22 2kc5A4 ARG 157 HD3 0.02 0.06 0.05 -0.04 3.22 3.31 2kc5A4 SER 158 H 0.01 -0.07 -0.13 -0.55 8.46 7.73 2kc5A4 SER 158 HA 0.01 0.01 0.29 -0.75 4.49 4.05 2kc5A4 SER 158 HB2 0.01 0.03 0.01 -0.04 3.95 3.95 2kc5A4 SER 158 HB3 0.01 0.00 0.00 -0.04 3.93 3.90 2kc5A4 GLY 159 H 0.01 0.02 0.09 -0.55 8.43 8.01 2kc5A4 GLY 159 HA2 0.00 -0.09 0.40 -0.51 4.01 3.82 2kc5A4 GLY 159 HA3 0.00 0.13 0.51 -0.51 4.01 4.15 2kc5A4 GLU 160 H 0.00 0.04 0.11 -0.55 8.60 8.22 2kc5A4 GLU 160 HA 0.00 -0.00 0.32 -0.75 4.29 3.86 2kc5A4 GLU 160 HB2 0.00 -0.07 -0.04 -0.04 2.09 1.95 2kc5A4 GLU 160 HB3 0.00 0.14 0.01 -0.04 1.99 2.10 2kc5A4 GLU 160 HG2 0.00 -0.01 0.01 -0.04 2.34 2.30 2kc5A4 GLU 160 HG3 0.00 0.03 0.02 -0.04 2.34 2.36 2kc5A4 ASN 161 H 0.01 -0.10 -0.12 -0.55 8.53 7.78 2kc5A4 ASN 161 HA 0.01 0.20 0.44 -0.75 4.76 4.65 2kc5A4 ASN 161 HB2 0.01 0.07 0.07 -0.04 2.88 2.99 2kc5A4 ASN 161 HB3 0.01 -0.13 0.11 -0.04 2.79 2.74 2kc5A4 ASN 161 HD21 0.01 -0.09 -0.01 -0.04 7.03 6.90 2kc5A4 ASN 161 HD22 0.01 -0.04 -0.03 -0.04 7.74 7.65 2kc5A4 ALA 162 H 0.01 0.37 0.14 -0.55 8.40 8.37 2kc5A4 ALA 162 HA 0.01 0.11 0.33 -0.75 4.34 4.04 2kc5A4 ALA 162 HB3 0.01 0.03 -0.02 -0.04 1.41 1.38