============================================================================= 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 -10.261 -10.511 -20.052 -99.200 -91.000 PHE 20 1.000 -9.188 -11.754 -5.140 -99.200 -91.000 HIS 29 0.900 3.592 -11.797 10.759 -99.200 -91.000 PHE 33 1.000 4.791 -23.443 2.207 -99.200 -91.000 HIS 35 0.900 -3.942 -26.649 3.517 -99.200 -91.000 TYR 41 0.840 -13.794 -23.434 -6.854 -99.200 -91.000 PHE 45 1.000 -21.216 -19.903 -11.656 -99.200 -91.000 PHE 48 1.000 -28.548 -11.064 -16.815 -99.200 -91.000 TRP 52 1.040 -17.508 -14.200 -20.460 -99.200 -91.000 TRP6 52 1.020 -18.983 -15.795 -21.487 -99.200 -91.000 TRP 60 1.040 -8.677 -12.726 1.482 -99.200 -91.000 TRP6 60 1.020 -9.333 -10.503 0.855 -99.200 -91.000 PHE 67 1.000 -13.812 -12.073 -14.107 -99.200 -91.000 TRP 74 1.040 -17.063 -3.578 -21.863 -99.200 -91.000 TRP6 74 1.020 -17.186 -4.452 -19.634 -99.200 -91.000 TYR 89 0.840 -29.452 -11.033 -4.739 -99.200 -91.000 PHE 94 1.000 -21.543 -7.125 -8.960 -99.200 -91.000 TYR 105 0.840 -11.515 -8.221 -10.358 -99.200 -91.000 HIS 116 0.900 -20.279 -24.586 14.363 -99.200 -91.000 HIS 146 0.900 -9.088 -19.134 -17.664 -99.200 -91.000 PHE 154 1.000 7.097 -12.170 -23.074 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kc5A17 MET 1 HA 0.01 -0.06 0.17 -0.75 4.52 3.88 2kc5A17 MET 1 HB2 0.01 0.03 0.02 -0.04 2.15 2.17 2kc5A17 MET 1 HB3 0.02 0.05 -0.09 -0.04 2.03 1.97 2kc5A17 MET 1 HG2 0.02 0.07 -0.00 -0.04 2.63 2.67 2kc5A17 MET 1 HG3 0.02 -0.26 -0.02 -0.04 2.56 2.25 2kc5A17 MET 1 HE3 0.01 0.01 0.03 -0.04 2.10 2.11 2kc5A17 THR 2 H 0.01 0.08 0.09 -0.55 8.28 7.92 2kc5A17 THR 2 HA 0.02 0.15 0.44 -0.75 4.39 4.24 2kc5A17 THR 2 HB 0.02 0.03 0.07 -0.04 4.32 4.40 2kc5A17 THR 2 HG23 0.01 0.01 0.04 -0.04 1.22 1.23 2kc5A17 GLU 3 H 0.02 0.02 -0.23 -0.55 8.60 7.86 2kc5A17 GLU 3 HA 0.04 0.13 0.49 -0.75 4.29 4.19 2kc5A17 GLU 3 HB2 0.03 0.01 0.10 -0.04 2.09 2.19 2kc5A17 GLU 3 HB3 0.03 0.02 0.19 -0.04 1.99 2.19 2kc5A17 GLU 3 HG2 0.03 0.05 -0.04 -0.04 2.34 2.34 2kc5A17 GLU 3 HG3 0.02 -0.09 -0.00 -0.04 2.34 2.23 2kc5A17 GLU 4 H 0.05 0.55 -0.53 -0.55 8.60 8.12 2kc5A17 GLU 4 HA 0.09 0.14 0.82 -0.75 4.29 4.58 2kc5A17 GLU 4 HB2 0.03 0.14 -0.12 -0.04 2.09 2.10 2kc5A17 GLU 4 HB3 0.05 0.04 -0.05 -0.04 1.99 1.99 2kc5A17 GLU 4 HG2 0.05 0.04 -0.20 -0.04 2.34 2.20 2kc5A17 GLU 4 HG3 0.04 -0.20 -0.55 -0.04 2.34 1.58 2kc5A17 ILE 5 H 0.10 0.70 0.17 -0.55 8.25 8.67 2kc5A17 ILE 5 HA 0.06 0.07 0.85 -0.75 4.18 4.41 2kc5A17 ILE 5 HB 0.12 -0.02 0.03 -0.04 1.89 1.98 2kc5A17 ILE 5 HG12 0.16 -0.03 -0.18 -0.04 1.49 1.40 2kc5A17 ILE 5 HG13 0.20 0.07 -0.60 -0.04 1.21 0.85 2kc5A17 ILE 5 HG23 0.14 0.03 0.09 -0.04 0.93 1.15 2kc5A17 ILE 5 HD13 0.36 -0.03 -0.07 -0.04 0.88 1.10 2kc5A17 ALA 6 H -0.04 0.07 0.15 -0.55 8.40 8.03 2kc5A17 ALA 6 HA -0.16 0.06 0.60 -0.75 4.34 4.09 2kc5A17 ALA 6 HB3 -0.31 0.00 0.09 -0.04 1.41 1.15 2kc5A17 GLY 7 H -0.26 -0.01 0.16 -0.55 8.43 7.78 2kc5A17 GLY 7 HA2 -0.25 0.19 0.67 -0.51 4.01 4.11 2kc5A17 GLY 7 HA3 -0.18 -0.25 0.41 -0.51 4.01 3.48 2kc5A17 PHE 8 H 0.18 0.65 0.02 -0.55 8.34 8.63 2kc5A17 PHE 8 HA -0.02 0.07 0.84 -0.75 4.62 4.76 2kc5A17 PHE 8 HB2 0.12 0.17 0.01 -0.04 3.15 3.41 2kc5A17 PHE 8 HB3 -0.12 -0.02 0.11 -0.04 3.06 2.98 2kc5A17 PHE 8 HD2 -0.09 0.02 -0.00 -0.04 7.28 7.17 2kc5A17 PHE 8 HE2 -0.06 0.02 -0.00 -0.04 7.38 7.30 2kc5A17 PHE 8 HZ -0.02 -0.06 -0.03 -0.04 7.32 7.17 2kc5A17 GLN 9 H 0.05 0.13 0.13 -0.55 8.47 8.24 2kc5A17 GLN 9 HA 0.19 0.10 0.54 -0.75 4.36 4.44 2kc5A17 GLN 9 HB2 -0.07 -0.06 0.10 -0.04 2.15 2.08 2kc5A17 GLN 9 HB3 -0.07 0.04 0.08 -0.04 2.02 2.02 2kc5A17 GLN 9 HG2 -0.00 -0.01 0.01 -0.04 2.40 2.35 2kc5A17 GLN 9 HG3 0.05 0.02 -0.04 -0.04 2.39 2.38 2kc5A17 GLN 9 HE21 -0.01 -0.01 -0.07 -0.04 6.97 6.83 2kc5A17 GLN 9 HE22 -0.06 0.09 -0.07 -0.04 7.69 7.61 2kc5A17 THR 10 H -0.31 0.24 -0.02 -0.55 8.28 7.64 2kc5A17 THR 10 HA -1.92 0.13 0.29 -0.75 4.39 2.13 2kc5A17 THR 10 HB -0.47 -0.08 0.15 -0.04 4.32 3.88 2kc5A17 THR 10 HG23 -0.59 0.02 -0.04 -0.04 1.22 0.57 2kc5A17 SER 11 H -0.36 0.14 0.11 -0.55 8.46 7.81 2kc5A17 SER 11 HA -0.87 0.17 0.47 -0.75 4.49 3.51 2kc5A17 SER 11 HB2 -0.25 -0.11 0.05 -0.04 3.95 3.59 2kc5A17 SER 11 HB3 -0.66 0.02 -0.11 -0.04 3.93 3.14 2kc5A17 PRO 12 HA -1.19 0.11 0.56 -0.51 4.44 3.41 2kc5A17 PRO 12 HB2 -0.37 -0.06 0.17 -0.04 2.28 1.98 2kc5A17 PRO 12 HB3 -0.51 0.12 0.10 -0.04 2.02 1.69 2kc5A17 PRO 12 HG2 -0.68 -0.04 -0.02 -0.04 2.03 1.26 2kc5A17 PRO 12 HG3 -0.90 0.13 0.02 -0.04 2.03 1.23 2kc5A17 PRO 12 HD2 -2.54 0.09 0.06 -0.04 3.68 1.24 2kc5A17 PRO 12 HD3 -1.10 0.28 0.17 -0.04 3.65 2.96 2kc5A17 LYS 13 H -0.36 0.68 -0.48 -0.55 8.42 7.70 2kc5A17 LYS 13 HA -0.13 0.06 0.06 -0.75 4.32 3.55 2kc5A17 LYS 13 HB2 -0.10 0.07 -0.13 -0.04 1.87 1.67 2kc5A17 LYS 13 HB3 -0.14 0.04 -0.09 -0.04 1.79 1.56 2kc5A17 LYS 13 HG2 0.05 -0.09 0.03 -0.04 1.46 1.41 2kc5A17 LYS 13 HG3 -0.10 0.03 -0.13 -0.04 1.46 1.22 2kc5A17 LYS 13 HD2 -0.15 -0.01 -0.17 -0.04 1.69 1.33 2kc5A17 LYS 13 HD3 -0.09 -0.00 0.02 -0.04 1.68 1.56 2kc5A17 LYS 13 HE2 -0.19 0.14 0.11 -0.04 2.99 3.01 2kc5A17 LYS 13 HE3 -0.14 -0.07 0.12 -0.04 2.99 2.85 2kc5A17 ALA 14 H 0.54 0.13 -0.18 -0.55 8.40 8.33 2kc5A17 ALA 14 HA -0.02 0.10 0.41 -0.75 4.34 4.08 2kc5A17 ALA 14 HB3 -0.08 0.02 0.06 -0.04 1.41 1.38 2kc5A17 GLN 15 H 0.05 0.12 -0.24 -0.55 8.47 7.86 2kc5A17 GLN 15 HA -0.01 0.07 0.41 -0.75 4.36 4.07 2kc5A17 GLN 15 HB2 -0.10 0.06 0.16 -0.04 2.15 2.23 2kc5A17 GLN 15 HB3 -0.07 0.11 0.04 -0.04 2.02 2.06 2kc5A17 GLN 15 HG2 0.00 0.03 0.03 -0.04 2.40 2.43 2kc5A17 GLN 15 HG3 0.06 -0.12 0.02 -0.04 2.39 2.31 2kc5A17 GLN 15 HE21 -0.04 -0.10 0.04 -0.04 6.97 6.83 2kc5A17 GLN 15 HE22 0.02 0.06 0.02 -0.04 7.69 7.75 2kc5A17 VAL 16 H -0.08 0.60 -0.10 -0.55 8.24 8.11 2kc5A17 VAL 16 HA -0.03 0.02 0.34 -0.75 4.13 3.71 2kc5A17 VAL 16 HB 0.04 0.06 -0.03 -0.04 2.12 2.14 2kc5A17 VAL 16 HG13 0.41 -0.01 -0.18 -0.04 0.97 1.15 2kc5A17 VAL 16 HG23 -0.06 0.01 -0.13 -0.04 0.95 0.73 2kc5A17 GLN 17 H 0.03 0.53 -0.30 -0.55 8.47 8.18 2kc5A17 GLN 17 HA 0.13 -0.00 0.21 -0.75 4.36 3.95 2kc5A17 GLN 17 HB2 -0.01 0.07 0.08 -0.04 2.15 2.26 2kc5A17 GLN 17 HB3 0.02 0.09 0.18 -0.04 2.02 2.27 2kc5A17 GLN 17 HG2 0.06 -0.03 -0.20 -0.04 2.40 2.18 2kc5A17 GLN 17 HG3 0.05 -0.04 -0.31 -0.04 2.39 2.06 2kc5A17 GLN 17 HE21 0.10 0.57 0.18 -0.04 6.97 7.79 2kc5A17 GLN 17 HE22 0.10 -0.10 0.05 -0.04 7.69 7.70 2kc5A17 ALA 18 H 0.03 0.62 -0.03 -0.55 8.40 8.48 2kc5A17 ALA 18 HA 0.05 -0.00 0.33 -0.75 4.34 3.96 2kc5A17 ALA 18 HB3 0.01 0.02 0.11 -0.04 1.41 1.51 2kc5A17 ALA 19 H -0.00 0.59 -0.19 -0.55 8.40 8.24 2kc5A17 ALA 19 HA -0.03 0.02 0.44 -0.75 4.34 4.01 2kc5A17 ALA 19 HB3 -0.15 0.02 0.06 -0.04 1.41 1.30 2kc5A17 PHE 20 H 0.13 0.68 -0.10 -0.55 8.34 8.49 2kc5A17 PHE 20 HA 0.21 -0.02 0.44 -0.75 4.62 4.49 2kc5A17 PHE 20 HB2 0.08 0.18 0.09 -0.04 3.15 3.46 2kc5A17 PHE 20 HB3 0.15 -0.07 -0.02 -0.04 3.06 3.08 2kc5A17 PHE 20 HD2 0.30 0.03 -0.04 -0.04 7.28 7.52 2kc5A17 PHE 20 HE2 0.35 -0.01 -0.10 -0.04 7.38 7.57 2kc5A17 PHE 20 HZ 0.24 -0.01 -0.11 -0.04 7.32 7.39 2kc5A17 GLU 21 H 0.18 0.67 -0.14 -0.55 8.60 8.75 2kc5A17 GLU 21 HA 0.16 -0.03 0.53 -0.75 4.29 4.19 2kc5A17 GLU 21 HB2 0.10 0.09 0.12 -0.04 2.09 2.35 2kc5A17 GLU 21 HB3 0.08 0.13 0.17 -0.04 1.99 2.32 2kc5A17 GLU 21 HG2 0.05 0.01 -0.04 -0.04 2.34 2.32 2kc5A17 GLU 21 HG3 0.05 -0.08 0.12 -0.04 2.34 2.39 2kc5A17 GLU 22 H 0.08 0.48 -0.21 -0.55 8.60 8.41 2kc5A17 GLU 22 HA 0.05 0.03 0.46 -0.75 4.29 4.08 2kc5A17 GLU 22 HB2 0.03 0.00 0.14 -0.04 2.09 2.22 2kc5A17 GLU 22 HB3 0.02 0.22 0.22 -0.04 1.99 2.41 2kc5A17 GLU 22 HG2 0.01 -0.02 0.02 -0.04 2.34 2.30 2kc5A17 GLU 22 HG3 0.01 -0.01 -0.14 -0.04 2.34 2.15 2kc5A17 ILE 23 H 0.13 0.37 -0.12 -0.55 8.25 8.08 2kc5A17 ILE 23 HA -0.04 0.03 0.40 -0.75 4.18 3.82 2kc5A17 ILE 23 HB 0.51 0.06 0.09 -0.04 1.89 2.51 2kc5A17 ILE 23 HG12 0.11 0.18 0.11 -0.04 1.49 1.84 2kc5A17 ILE 23 HG13 0.19 -0.06 -0.01 -0.04 1.21 1.29 2kc5A17 ILE 23 HG23 -0.24 -0.01 -0.03 -0.04 0.93 0.61 2kc5A17 ILE 23 HD13 -0.02 -0.03 -0.02 -0.04 0.88 0.77 2kc5A17 ALA 24 H 0.26 0.62 -0.11 -0.55 8.40 8.63 2kc5A17 ALA 24 HA 0.01 -0.02 0.39 -0.75 4.34 3.97 2kc5A17 ALA 24 HB3 0.30 0.00 0.16 -0.04 1.41 1.83 2kc5A17 ARG 25 H 0.04 0.35 -0.35 -0.55 8.46 7.95 2kc5A17 ARG 25 HA -0.01 0.05 0.64 -0.75 4.34 4.26 2kc5A17 ARG 25 HB2 0.02 -0.01 0.13 -0.04 1.90 2.00 2kc5A17 ARG 25 HB3 0.02 0.09 0.23 -0.04 1.80 2.11 2kc5A17 ARG 25 HG2 0.03 0.03 -0.20 -0.04 1.67 1.50 2kc5A17 ARG 25 HG3 0.03 -0.01 0.04 -0.04 1.67 1.68 2kc5A17 ARG 25 HD2 0.11 0.04 0.01 -0.04 3.22 3.34 2kc5A17 ARG 25 HD3 0.06 -0.06 0.01 -0.04 3.22 3.19 2kc5A17 ARG 26 H -0.03 0.58 0.03 -0.55 8.46 8.49 2kc5A17 ARG 26 HA -0.04 0.04 0.36 -0.75 4.34 3.95 2kc5A17 ARG 26 HB2 -0.06 0.12 0.21 -0.04 1.90 2.13 2kc5A17 ARG 26 HB3 -0.13 0.01 0.02 -0.04 1.80 1.65 2kc5A17 ARG 26 HG2 -0.06 -0.07 0.03 -0.04 1.67 1.53 2kc5A17 ARG 26 HG3 -0.05 -0.02 0.11 -0.04 1.67 1.67 2kc5A17 ARG 26 HD2 -0.01 0.03 0.03 -0.04 3.22 3.23 2kc5A17 ARG 26 HD3 -0.02 -0.00 0.01 -0.04 3.22 3.17 2kc5A17 SER 27 H -0.13 0.20 -0.72 -0.55 8.46 7.26 2kc5A17 SER 27 HA -0.18 -0.03 0.49 -0.75 4.49 4.01 2kc5A17 SER 27 HB2 -0.08 0.16 0.03 -0.04 3.95 4.02 2kc5A17 SER 27 HB3 -0.11 -0.11 0.07 -0.04 3.93 3.74 2kc5A17 MET 28 H -0.08 0.64 -0.20 -0.55 8.47 8.28 2kc5A17 MET 28 HA -0.22 0.06 0.74 -0.75 4.52 4.35 2kc5A17 MET 28 HB2 -0.04 -0.19 0.14 -0.04 2.15 2.02 2kc5A17 MET 28 HB3 -0.06 -0.02 0.01 -0.04 2.03 1.92 2kc5A17 MET 28 HG2 -0.03 0.13 0.10 -0.04 2.63 2.78 2kc5A17 MET 28 HG3 -0.00 0.18 -0.10 -0.04 2.56 2.59 2kc5A17 MET 28 HE3 -0.02 0.06 -0.09 -0.04 2.10 2.01 2kc5A17 HIS 29 H -0.20 0.03 0.12 -0.55 8.41 7.81 2kc5A17 HIS 29 HA -0.00 0.12 0.45 -0.75 4.63 4.44 2kc5A17 HIS 29 HB2 0.01 -0.05 0.08 -0.04 3.26 3.27 2kc5A17 HIS 29 HB3 0.01 -0.06 0.11 -0.04 3.20 3.22 2kc5A17 HIS 29 HD2 0.01 -0.02 0.06 -0.04 6.97 6.97 2kc5A17 HIS 29 HE1 -0.00 0.02 0.01 -0.04 7.75 7.72 2kc5A17 ASP 30 H 0.11 0.12 0.18 -0.55 8.40 8.26 2kc5A17 ASP 30 HA 0.05 0.19 0.19 -0.75 4.63 4.31 2kc5A17 ASP 30 HB2 0.04 0.04 0.14 -0.04 2.71 2.88 2kc5A17 ASP 30 HB3 0.04 -0.07 0.12 -0.04 2.70 2.75 2kc5A17 LEU 31 H 0.08 -0.02 -0.24 -0.55 8.37 7.64 2kc5A17 LEU 31 HA 0.05 0.15 0.55 -0.75 4.35 4.34 2kc5A17 LEU 31 HB2 0.02 0.01 0.10 -0.04 1.64 1.73 2kc5A17 LEU 31 HB3 0.02 -0.04 0.04 -0.04 1.64 1.62 2kc5A17 LEU 31 HG 0.04 0.02 -0.26 -0.04 1.64 1.40 2kc5A17 LEU 31 HD13 -0.00 -0.00 -0.02 -0.04 0.93 0.86 2kc5A17 LEU 31 HD23 0.04 -0.01 -0.08 -0.04 0.89 0.80 2kc5A17 SER 32 H 0.11 0.45 -0.39 -0.55 8.46 8.09 2kc5A17 SER 32 HA 0.11 0.01 0.55 -0.75 4.49 4.41 2kc5A17 SER 32 HB2 0.08 0.24 0.04 -0.04 3.95 4.28 2kc5A17 SER 32 HB3 0.08 -0.09 0.08 -0.04 3.93 3.95 2kc5A17 PHE 33 H 0.18 0.07 0.09 -0.55 8.34 8.13 2kc5A17 PHE 33 HA 0.03 0.26 0.73 -0.75 4.62 4.88 2kc5A17 PHE 33 HB2 0.03 0.09 -0.24 -0.04 3.15 2.99 2kc5A17 PHE 33 HB3 0.03 -0.06 0.05 -0.04 3.06 3.04 2kc5A17 PHE 33 HD2 0.03 0.05 0.03 -0.04 7.28 7.35 2kc5A17 PHE 33 HE2 0.03 -0.02 0.00 -0.04 7.38 7.35 2kc5A17 PHE 33 HZ 0.03 -0.03 -0.00 -0.04 7.32 7.27 2kc5A17 LEU 34 H 0.04 0.07 -0.03 -0.55 8.37 7.90 2kc5A17 LEU 34 HA 0.02 0.00 0.53 -0.75 4.35 4.15 2kc5A17 LEU 34 HB2 0.00 0.03 0.03 -0.04 1.64 1.66 2kc5A17 LEU 34 HB3 0.01 0.13 -0.02 -0.04 1.64 1.72 2kc5A17 LEU 34 HG 0.03 0.04 0.03 -0.04 1.64 1.69 2kc5A17 LEU 34 HD13 0.04 0.01 0.04 -0.04 0.93 0.97 2kc5A17 LEU 34 HD23 0.06 -0.02 0.02 -0.04 0.89 0.91 2kc5A17 HIS 35 H 0.07 0.04 0.16 -0.55 8.41 8.13 2kc5A17 HIS 35 HA -0.14 0.15 0.47 -0.75 4.63 4.35 2kc5A17 HIS 35 HB2 -0.07 0.03 0.13 -0.04 3.26 3.31 2kc5A17 HIS 35 HB3 -0.04 -0.02 0.10 -0.04 3.20 3.20 2kc5A17 HIS 35 HD2 -0.02 0.05 -0.07 -0.04 6.97 6.88 2kc5A17 HIS 35 HE1 -0.03 0.02 0.00 -0.04 7.75 7.70 2kc5A17 PRO 36 HA -0.13 0.19 0.32 -0.51 4.44 4.32 2kc5A17 PRO 36 HB2 -0.23 -0.13 -0.19 -0.04 2.28 1.69 2kc5A17 PRO 36 HB3 -0.08 0.11 0.04 -0.04 2.02 2.05 2kc5A17 PRO 36 HG2 -0.16 -0.02 0.05 -0.04 2.03 1.86 2kc5A17 PRO 36 HG3 -0.13 0.16 0.03 -0.04 2.03 2.05 2kc5A17 PRO 36 HD2 -0.79 -0.00 0.17 -0.04 3.68 3.02 2kc5A17 PRO 36 HD3 -0.27 0.25 0.22 -0.04 3.65 3.81 2kc5A17 SER 37 H -0.84 0.08 -0.24 -0.55 8.46 6.91 2kc5A17 SER 37 HA 0.09 -0.04 0.21 -0.75 4.49 4.00 2kc5A17 SER 37 HB2 0.00 0.21 -0.01 -0.04 3.95 4.12 2kc5A17 SER 37 HB3 0.05 -0.05 0.10 -0.04 3.93 3.98 2kc5A17 MET 38 H -0.11 0.12 -1.12 -0.55 8.47 6.82 2kc5A17 MET 38 HA -0.02 0.04 0.47 -0.75 4.52 4.26 2kc5A17 MET 38 HB2 -0.01 0.02 -0.02 -0.04 2.15 2.10 2kc5A17 MET 38 HB3 -0.02 0.03 -0.13 -0.04 2.03 1.87 2kc5A17 MET 38 HG2 -0.01 0.03 -0.41 -0.04 2.63 2.19 2kc5A17 MET 38 HG3 -0.01 0.07 -0.10 -0.04 2.56 2.48 2kc5A17 MET 38 HE3 -0.02 -0.01 -0.24 -0.04 2.10 1.79 2kc5A17 PRO 39 HA -0.03 -0.01 0.37 -0.51 4.44 4.26 2kc5A17 PRO 39 HB2 0.03 0.00 -0.06 -0.04 2.28 2.21 2kc5A17 PRO 39 HB3 0.03 0.07 0.02 -0.04 2.02 2.11 2kc5A17 PRO 39 HG2 0.02 0.01 0.01 -0.04 2.03 2.02 2kc5A17 PRO 39 HG3 0.02 0.01 -0.01 -0.04 2.03 2.01 2kc5A17 PRO 39 HD2 -0.02 0.09 0.08 -0.04 3.68 3.79 2kc5A17 PRO 39 HD3 -0.01 0.11 -0.24 -0.04 3.65 3.47 2kc5A17 VAL 40 H 0.04 0.05 0.20 -0.55 8.24 7.98 2kc5A17 VAL 40 HA 0.05 0.27 0.79 -0.75 4.13 4.48 2kc5A17 VAL 40 HB 0.09 -0.06 0.18 -0.04 2.12 2.29 2kc5A17 VAL 40 HG13 0.14 -0.01 -0.08 -0.04 0.97 0.98 2kc5A17 VAL 40 HG23 0.13 -0.00 0.10 -0.04 0.95 1.13 2kc5A17 TYR 41 H 0.10 0.62 0.38 -0.55 8.29 8.84 2kc5A17 TYR 41 HA 0.02 0.07 0.73 -0.75 4.56 4.62 2kc5A17 TYR 41 HB2 0.00 0.05 -0.30 -0.04 3.06 2.77 2kc5A17 TYR 41 HB3 -0.01 0.05 -0.08 -0.04 2.98 2.90 2kc5A17 TYR 41 HD2 0.01 0.03 -0.11 -0.04 7.15 7.03 2kc5A17 TYR 41 HE2 0.02 0.00 -0.04 -0.04 6.85 6.79 2kc5A17 VAL 42 H -0.83 0.22 0.13 -0.55 8.24 7.21 2kc5A17 VAL 42 HA -0.17 0.28 1.08 -0.75 4.13 4.57 2kc5A17 VAL 42 HB -0.15 -0.07 0.09 -0.04 2.12 1.96 2kc5A17 VAL 42 HG13 0.04 0.01 -0.13 -0.04 0.97 0.85 2kc5A17 VAL 42 HG23 0.01 -0.03 -0.26 -0.04 0.95 0.63 2kc5A17 SER 43 H -0.05 0.38 0.25 -0.55 8.46 8.49 2kc5A17 SER 43 HA -0.21 0.15 0.93 -0.75 4.49 4.60 2kc5A17 SER 43 HB2 0.03 0.06 0.06 -0.04 3.95 4.06 2kc5A17 SER 43 HB3 0.18 -0.00 0.06 -0.04 3.93 4.13 2kc5A17 ASP 44 H -0.38 0.22 0.22 -0.55 8.40 7.91 2kc5A17 ASP 44 HA 0.05 0.19 0.95 -0.75 4.63 5.06 2kc5A17 ASP 44 HB2 -0.14 -0.05 0.03 -0.04 2.71 2.52 2kc5A17 ASP 44 HB3 -0.21 -0.02 0.13 -0.04 2.70 2.56 2kc5A17 PHE 45 H 0.24 0.66 0.33 -0.55 8.34 9.01 2kc5A17 PHE 45 HA 0.11 0.12 0.80 -0.75 4.62 4.89 2kc5A17 PHE 45 HB2 0.12 -0.01 -0.34 -0.04 3.15 2.88 2kc5A17 PHE 45 HB3 0.11 -0.02 -0.02 -0.04 3.06 3.09 2kc5A17 PHE 45 HD2 0.07 0.00 -0.27 -0.04 7.28 7.05 2kc5A17 PHE 45 HE2 0.05 -0.02 -0.13 -0.04 7.38 7.23 2kc5A17 PHE 45 HZ 0.06 -0.10 -0.00 -0.04 7.32 7.24 2kc5A17 THR 46 H 0.39 0.12 0.09 -0.55 8.28 8.33 2kc5A17 THR 46 HA 0.33 0.01 0.42 -0.75 4.39 4.40 2kc5A17 THR 46 HB 0.23 -0.03 -0.03 -0.04 4.32 4.45 2kc5A17 THR 46 HG23 0.21 0.03 -0.14 -0.04 1.22 1.27 2kc5A17 LEU 47 H 0.19 0.09 0.19 -0.55 8.37 8.30 2kc5A17 LEU 47 HA -0.22 0.30 0.75 -0.75 4.35 4.42 2kc5A17 LEU 47 HB2 -0.93 0.01 0.09 -0.04 1.64 0.78 2kc5A17 LEU 47 HB3 -0.23 -0.04 0.12 -0.04 1.64 1.44 2kc5A17 LEU 47 HG -0.38 -0.08 -0.17 -0.04 1.64 0.97 2kc5A17 LEU 47 HD13 -1.50 0.03 -0.32 -0.04 0.93 -0.90 2kc5A17 LEU 47 HD23 -0.33 -0.00 -0.06 -0.04 0.89 0.46 2kc5A17 PHE 48 H 0.02 0.92 0.39 -0.55 8.34 9.11 2kc5A17 PHE 48 HA -0.05 0.04 0.63 -0.75 4.62 4.49 2kc5A17 PHE 48 HB2 -0.00 0.03 -0.27 -0.04 3.15 2.86 2kc5A17 PHE 48 HB3 -0.04 0.05 -0.03 -0.04 3.06 3.00 2kc5A17 PHE 48 HD2 -0.02 0.12 0.02 -0.04 7.28 7.36 2kc5A17 PHE 48 HE2 -0.01 -0.00 -0.12 -0.04 7.38 7.21 2kc5A17 PHE 48 HZ -0.00 -0.02 -0.07 -0.04 7.32 7.19 2kc5A17 GLU 49 H -0.57 0.16 0.13 -0.55 8.60 7.78 2kc5A17 GLU 49 HA -0.16 0.01 0.34 -0.75 4.29 3.72 2kc5A17 GLU 49 HB2 0.02 0.16 -0.10 -0.04 2.09 2.13 2kc5A17 GLU 49 HB3 -0.05 0.00 0.20 -0.04 1.99 2.10 2kc5A17 GLU 49 HG2 0.11 0.02 0.02 -0.04 2.34 2.46 2kc5A17 GLU 49 HG3 0.05 0.02 0.02 -0.04 2.34 2.40 2kc5A17 GLY 50 H -0.15 0.01 -0.40 -0.55 8.43 7.34 2kc5A17 GLY 50 HA2 -0.11 -0.01 0.22 -0.51 4.01 3.59 2kc5A17 GLY 50 HA3 0.04 0.07 0.43 -0.51 4.01 4.03 2kc5A17 GLN 51 H -0.08 0.44 -0.19 -0.55 8.47 8.10 2kc5A17 GLN 51 HA -0.13 0.07 0.72 -0.75 4.36 4.27 2kc5A17 GLN 51 HB2 0.21 0.04 -0.14 -0.04 2.15 2.21 2kc5A17 GLN 51 HB3 0.48 -0.04 -0.23 -0.04 2.02 2.19 2kc5A17 GLN 51 HG2 0.10 0.03 -0.23 -0.04 2.40 2.26 2kc5A17 GLN 51 HG3 0.07 -0.01 -0.14 -0.04 2.39 2.28 2kc5A17 GLN 51 HE21 0.08 0.46 0.01 -0.04 6.97 7.47 2kc5A17 GLN 51 HE22 -0.18 -0.08 -0.06 -0.04 7.69 7.32 2kc5A17 TRP 52 H 0.16 0.59 0.19 -0.55 7.97 8.37 2kc5A17 TRP 52 HA 0.15 0.15 0.64 -0.75 4.62 4.81 2kc5A17 TRP 52 HB2 0.25 -0.10 -0.02 -0.04 3.23 3.33 2kc5A17 TRP 52 HB3 0.16 0.11 0.07 -0.04 3.23 3.52 2kc5A17 TRP 52 HD1 0.12 0.15 -0.31 -0.04 7.22 7.14 2kc5A17 TRP 52 HE1 0.05 0.52 -0.13 -0.04 10.20 10.59 2kc5A17 TRP 52 HE3 0.09 0.24 -0.10 -0.04 7.59 7.79 2kc5A17 TRP 52 HZ2 0.03 -0.04 0.05 -0.04 7.44 7.44 2kc5A17 TRP 52 HZ3 0.06 -0.09 0.00 -0.04 7.13 7.05 2kc5A17 TRP 52 HH2 0.03 -0.05 0.03 -0.04 7.19 7.17 2kc5A17 THR 53 H 0.42 0.56 0.19 -0.55 8.28 8.91 2kc5A17 THR 53 HA 0.16 0.15 0.87 -0.75 4.39 4.82 2kc5A17 THR 53 HB 0.14 -0.05 -0.01 -0.04 4.32 4.36 2kc5A17 THR 53 HG23 0.00 0.00 -0.04 -0.04 1.22 1.14 2kc5A17 GLY 54 H 0.19 0.46 0.41 -0.55 8.43 8.95 2kc5A17 GLY 54 HA2 0.48 0.03 0.58 -0.51 4.01 4.60 2kc5A17 GLY 54 HA3 0.42 -0.01 0.38 -0.51 4.01 4.29 2kc5A17 CYS 55 H 0.24 0.60 0.34 -0.55 8.50 9.14 2kc5A17 CYS 55 HA 0.06 0.19 0.78 -0.75 4.58 4.86 2kc5A17 CYS 55 HB2 0.11 -0.04 0.02 -0.04 2.97 3.02 2kc5A17 CYS 55 HB3 0.02 0.00 0.04 -0.04 2.97 3.00 2kc5A17 VAL 56 H -0.04 0.75 0.39 -0.55 8.24 8.78 2kc5A17 VAL 56 HA -0.04 0.22 1.10 -0.75 4.13 4.67 2kc5A17 VAL 56 HB 0.02 -0.04 -0.03 -0.04 2.12 2.03 2kc5A17 VAL 56 HG13 -0.23 -0.03 -0.05 -0.04 0.97 0.62 2kc5A17 VAL 56 HG23 -0.29 0.02 -0.13 -0.04 0.95 0.51 2kc5A17 ILE 57 H -0.04 0.73 0.45 -0.55 8.25 8.84 2kc5A17 ILE 57 HA -0.20 0.19 0.91 -0.75 4.18 4.33 2kc5A17 ILE 57 HB -0.00 -0.06 0.01 -0.04 1.89 1.79 2kc5A17 ILE 57 HG12 -0.07 0.17 0.07 -0.04 1.49 1.62 2kc5A17 ILE 57 HG13 -0.10 0.03 0.23 -0.04 1.21 1.33 2kc5A17 ILE 57 HG23 0.10 0.03 -0.09 -0.04 0.93 0.92 2kc5A17 ILE 57 HD13 -0.03 -0.04 0.03 -0.04 0.88 0.80 2kc5A17 THR 58 H -0.24 0.77 0.38 -0.55 8.28 8.63 2kc5A17 THR 58 HA -0.03 0.16 0.55 -0.75 4.39 4.32 2kc5A17 THR 58 HB 0.10 0.06 0.18 -0.04 4.32 4.62 2kc5A17 THR 58 HG23 -0.29 0.01 -0.23 -0.04 1.22 0.67 2kc5A17 PRO 59 HA 0.02 0.11 0.53 -0.51 4.44 4.59 2kc5A17 PRO 59 HB2 0.14 0.01 0.01 -0.04 2.28 2.40 2kc5A17 PRO 59 HB3 0.04 0.09 0.11 -0.04 2.02 2.22 2kc5A17 PRO 59 HG2 0.06 0.04 0.11 -0.04 2.03 2.20 2kc5A17 PRO 59 HG3 0.01 0.11 0.09 -0.04 2.03 2.20 2kc5A17 PRO 59 HD2 0.23 0.02 0.25 -0.04 3.68 4.14 2kc5A17 PRO 59 HD3 0.06 0.20 0.15 -0.04 3.65 4.02 2kc5A17 TRP 60 H 0.25 0.03 -0.19 -0.55 7.97 7.52 2kc5A17 TRP 60 HA -0.02 0.17 0.48 -0.75 4.62 4.50 2kc5A17 TRP 60 HB2 -0.00 0.01 0.03 -0.04 3.23 3.24 2kc5A17 TRP 60 HB3 -0.00 0.05 -0.01 -0.04 3.23 3.22 2kc5A17 TRP 60 HD1 0.02 -0.01 0.05 -0.04 7.22 7.24 2kc5A17 TRP 60 HE1 0.16 0.05 -0.06 -0.04 10.20 10.31 2kc5A17 TRP 60 HE3 0.01 0.01 -0.17 -0.04 7.59 7.40 2kc5A17 TRP 60 HZ2 0.45 -0.02 -0.08 -0.04 7.44 7.75 2kc5A17 TRP 60 HZ3 0.04 -0.01 -0.10 -0.04 7.13 7.02 2kc5A17 TRP 60 HH2 0.19 -0.02 -0.09 -0.04 7.19 7.23 2kc5A17 MET 61 H -0.51 0.08 -0.06 -0.55 8.47 7.44 2kc5A17 MET 61 HA -0.23 0.18 0.75 -0.75 4.52 4.46 2kc5A17 MET 61 HB2 -0.50 -0.02 -0.01 -0.04 2.15 1.57 2kc5A17 MET 61 HB3 -0.65 0.10 -0.34 -0.04 2.03 1.09 2kc5A17 MET 61 HG2 -1.81 0.02 -0.19 -0.04 2.63 0.61 2kc5A17 MET 61 HG3 -2.48 -0.09 -0.17 -0.04 2.56 -0.22 2kc5A17 MET 61 HE3 -1.44 0.00 -0.18 -0.04 2.10 0.44 2kc5A17 LEU 62 H -0.26 0.38 0.28 -0.55 8.37 8.23 2kc5A17 LEU 62 HA -0.25 0.23 0.77 -0.75 4.35 4.34 2kc5A17 LEU 62 HB2 -0.13 0.01 0.03 -0.04 1.64 1.52 2kc5A17 LEU 62 HB3 -0.13 -0.12 0.16 -0.04 1.64 1.51 2kc5A17 LEU 62 HG -0.09 0.05 0.18 -0.04 1.64 1.73 2kc5A17 LEU 62 HD13 -0.05 -0.02 -0.18 -0.04 0.93 0.64 2kc5A17 LEU 62 HD23 -0.08 -0.00 -0.09 -0.04 0.89 0.67 2kc5A17 SER 63 H -0.23 0.67 0.29 -0.55 8.46 8.65 2kc5A17 SER 63 HA -0.18 0.11 1.11 -0.75 4.49 4.77 2kc5A17 SER 63 HB2 -0.26 -0.04 -0.05 -0.04 3.95 3.56 2kc5A17 SER 63 HB3 -0.17 0.09 -0.16 -0.04 3.93 3.65 2kc5A17 ALA 64 H -0.13 0.58 0.37 -0.55 8.40 8.67 2kc5A17 ALA 64 HA 0.02 0.13 0.96 -0.75 4.34 4.69 2kc5A17 ALA 64 HB3 0.07 0.02 0.14 -0.04 1.41 1.60 2kc5A17 VAL 65 H 0.09 0.73 0.27 -0.55 8.24 8.78 2kc5A17 VAL 65 HA -0.07 0.25 0.92 -0.75 4.13 4.47 2kc5A17 VAL 65 HB 0.04 -0.00 -0.13 -0.04 2.12 1.99 2kc5A17 VAL 65 HG13 0.11 -0.01 -0.36 -0.04 0.97 0.66 2kc5A17 VAL 65 HG23 0.30 -0.03 -0.28 -0.04 0.95 0.90 2kc5A17 ILE 66 H -0.37 0.63 0.34 -0.55 8.25 8.30 2kc5A17 ILE 66 HA -0.13 0.35 1.01 -0.75 4.18 4.66 2kc5A17 ILE 66 HB -0.15 -0.09 0.01 -0.04 1.89 1.62 2kc5A17 ILE 66 HG12 -0.15 0.00 -0.33 -0.04 1.49 0.97 2kc5A17 ILE 66 HG13 -0.84 -0.01 -0.20 -0.04 1.21 0.12 2kc5A17 ILE 66 HG23 -0.04 0.01 -0.18 -0.04 0.93 0.68 2kc5A17 ILE 66 HD13 -0.19 0.03 -0.17 -0.04 0.88 0.51 2kc5A17 PHE 67 H 0.20 0.59 0.25 -0.55 8.34 8.83 2kc5A17 PHE 67 HA 0.08 0.17 0.93 -0.75 4.62 5.04 2kc5A17 PHE 67 HB2 0.17 -0.03 -0.06 -0.04 3.15 3.19 2kc5A17 PHE 67 HB3 -0.18 0.09 0.03 -0.04 3.06 2.96 2kc5A17 PHE 67 HD2 -0.02 0.10 -0.14 -0.04 7.28 7.19 2kc5A17 PHE 67 HE2 0.03 0.01 -0.23 -0.04 7.38 7.14 2kc5A17 PHE 67 HZ 0.16 -0.02 -0.24 -0.04 7.32 7.18 2kc5A17 PRO 68 HA -1.02 0.03 0.43 -0.51 4.44 3.37 2kc5A17 PRO 68 HB2 -0.22 0.06 0.23 -0.04 2.28 2.31 2kc5A17 PRO 68 HB3 -1.54 0.02 0.10 -0.04 2.02 0.56 2kc5A17 PRO 68 HG2 -0.03 0.11 0.13 -0.04 2.03 2.20 2kc5A17 PRO 68 HG3 -0.86 -0.02 0.08 -0.04 2.03 1.19 2kc5A17 PRO 68 HD2 0.18 0.07 0.26 -0.04 3.68 4.15 2kc5A17 PRO 68 HD3 0.05 0.12 0.29 -0.04 3.65 4.08 2kc5A17 GLY 69 H -0.22 0.27 0.37 -0.55 8.43 8.30 2kc5A17 GLY 69 HA2 -0.35 0.04 0.35 -0.51 4.01 3.53 2kc5A17 GLY 69 HA3 -0.22 0.12 0.29 -0.51 4.01 3.69 2kc5A17 PRO 70 HA 0.17 0.06 0.16 -0.51 4.44 4.32 2kc5A17 PRO 70 HB2 0.13 -0.01 -0.02 -0.04 2.28 2.34 2kc5A17 PRO 70 HB3 0.35 0.05 0.10 -0.04 2.02 2.48 2kc5A17 PRO 70 HG2 0.04 0.01 0.09 -0.04 2.03 2.12 2kc5A17 PRO 70 HG3 0.21 0.02 0.08 -0.04 2.03 2.30 2kc5A17 PRO 70 HD2 -0.21 0.05 0.12 -0.04 3.68 3.60 2kc5A17 PRO 70 HD3 -0.07 0.16 0.17 -0.04 3.65 3.86 2kc5A17 ASP 71 H -0.01 0.11 0.04 -0.55 8.40 7.99 2kc5A17 ASP 71 HA -0.06 -0.01 0.30 -0.75 4.63 4.10 2kc5A17 ASP 71 HB2 -0.01 -0.05 -0.04 -0.04 2.71 2.57 2kc5A17 ASP 71 HB3 0.00 0.10 -0.09 -0.04 2.70 2.67 2kc5A17 GLN 72 H -0.11 0.29 -0.30 -0.55 8.47 7.81 2kc5A17 GLN 72 HA 0.01 0.10 0.83 -0.75 4.36 4.55 2kc5A17 GLN 72 HB2 -0.30 -0.01 0.03 -0.04 2.15 1.82 2kc5A17 GLN 72 HB3 0.12 -0.02 -0.03 -0.04 2.02 2.05 2kc5A17 GLN 72 HG2 -0.04 0.03 -0.48 -0.04 2.40 1.87 2kc5A17 GLN 72 HG3 0.06 0.06 0.00 -0.04 2.39 2.47 2kc5A17 GLN 72 HE21 -0.00 0.54 -0.21 -0.04 6.97 7.25 2kc5A17 GLN 72 HE22 0.01 -0.10 -0.08 -0.04 7.69 7.49 2kc5A17 LEU 73 H 0.08 0.17 -0.01 -0.55 8.37 8.06 2kc5A17 LEU 73 HA -0.01 0.38 0.75 -0.75 4.35 4.72 2kc5A17 LEU 73 HB2 0.04 -0.04 0.12 -0.04 1.64 1.71 2kc5A17 LEU 73 HB3 0.04 0.02 0.09 -0.04 1.64 1.75 2kc5A17 LEU 73 HG -0.02 0.07 -0.06 -0.04 1.64 1.59 2kc5A17 LEU 73 HD13 -0.05 0.06 -0.41 -0.04 0.93 0.49 2kc5A17 LEU 73 HD23 -0.00 -0.01 -0.03 -0.04 0.89 0.81 2kc5A17 TRP 74 H 0.09 0.33 -0.05 -0.55 7.97 7.79 2kc5A17 TRP 74 HA 0.01 0.07 0.58 -0.75 4.62 4.52 2kc5A17 TRP 74 HB2 0.05 -0.03 0.01 -0.04 3.23 3.22 2kc5A17 TRP 74 HB3 0.03 0.10 0.02 -0.04 3.23 3.34 2kc5A17 TRP 74 HD1 0.01 -0.06 -0.22 -0.04 7.22 6.90 2kc5A17 TRP 74 HE1 -0.01 0.02 -0.01 -0.04 10.20 10.15 2kc5A17 TRP 74 HE3 0.07 0.01 -0.06 -0.04 7.59 7.57 2kc5A17 TRP 74 HZ2 -0.02 0.13 -0.10 -0.04 7.44 7.42 2kc5A17 TRP 74 HZ3 0.05 -0.03 -0.11 -0.04 7.13 7.00 2kc5A17 TRP 74 HH2 0.01 -0.01 -0.21 -0.04 7.19 6.94 2kc5A17 PRO 75 HA 0.10 0.21 0.70 -0.51 4.44 4.94 2kc5A17 PRO 75 HB2 0.05 0.08 0.01 -0.04 2.28 2.38 2kc5A17 PRO 75 HB3 0.05 -0.01 0.14 -0.04 2.02 2.17 2kc5A17 PRO 75 HG2 0.03 0.02 0.01 -0.04 2.03 2.05 2kc5A17 PRO 75 HG3 0.02 -0.01 0.07 -0.04 2.03 2.07 2kc5A17 PRO 75 HD2 0.08 0.04 0.22 -0.04 3.68 3.97 2kc5A17 PRO 75 HD3 0.09 0.15 0.21 -0.04 3.65 4.06 2kc5A17 LEU 76 H 0.08 0.52 -0.19 -0.55 8.37 8.23 2kc5A17 LEU 76 HA 0.12 0.01 0.11 -0.75 4.35 3.84 2kc5A17 LEU 76 HB2 0.07 0.01 -0.12 -0.04 1.64 1.55 2kc5A17 LEU 76 HB3 0.06 -0.06 0.01 -0.04 1.64 1.61 2kc5A17 LEU 76 HG 0.07 0.11 -0.22 -0.04 1.64 1.56 2kc5A17 LEU 76 HD13 0.08 -0.00 0.02 -0.04 0.93 0.99 2kc5A17 LEU 76 HD23 0.05 0.00 -0.03 -0.04 0.89 0.86 2kc5A17 ARG 77 H 0.13 0.09 0.11 -0.55 8.46 8.24 2kc5A17 ARG 77 HA 0.06 0.12 0.74 -0.75 4.34 4.51 2kc5A17 ARG 77 HB2 0.15 -0.03 0.04 -0.04 1.90 2.02 2kc5A17 ARG 77 HB3 0.09 0.10 -0.08 -0.04 1.80 1.87 2kc5A17 ARG 77 HG2 0.05 -0.03 -0.04 -0.04 1.67 1.62 2kc5A17 ARG 77 HG3 0.03 -0.04 0.03 -0.04 1.67 1.64 2kc5A17 ARG 77 HD2 0.14 0.04 -0.09 -0.04 3.22 3.27 2kc5A17 ARG 77 HD3 -0.06 -0.06 -0.06 -0.04 3.22 3.00 2kc5A17 LYS 78 H 0.04 0.14 0.12 -0.55 8.42 8.17 2kc5A17 LYS 78 HA 0.05 0.12 0.78 -0.75 4.32 4.52 2kc5A17 LYS 78 HB2 0.03 0.00 0.04 -0.04 1.87 1.90 2kc5A17 LYS 78 HB3 0.03 -0.00 0.04 -0.04 1.79 1.81 2kc5A17 LYS 78 HG2 0.02 -0.01 -0.01 -0.04 1.46 1.42 2kc5A17 LYS 78 HG3 0.03 0.13 0.02 -0.04 1.46 1.60 2kc5A17 LYS 78 HD2 0.04 -0.01 0.07 -0.04 1.69 1.75 2kc5A17 LYS 78 HD3 0.03 -0.00 -0.01 -0.04 1.68 1.66 2kc5A17 LYS 78 HE2 0.03 0.03 0.02 -0.04 2.99 3.02 2kc5A17 LYS 78 HE3 0.03 -0.02 0.01 -0.04 2.99 2.96 2kc5A17 VAL 79 H 0.05 0.11 0.10 -0.55 8.24 7.94 2kc5A17 VAL 79 HA 0.07 0.14 0.41 -0.75 4.13 3.99 2kc5A17 VAL 79 HB 0.05 -0.00 0.02 -0.04 2.12 2.16 2kc5A17 VAL 79 HG13 0.08 0.00 -0.11 -0.04 0.97 0.91 2kc5A17 VAL 79 HG23 0.08 0.02 -0.14 -0.04 0.95 0.87 2kc5A17 SER 80 H 0.05 0.67 0.29 -0.55 8.46 8.92 2kc5A17 SER 80 HA 0.03 0.04 0.35 -0.75 4.49 4.16 2kc5A17 SER 80 HB2 0.03 0.13 0.04 -0.04 3.95 4.11 2kc5A17 SER 80 HB3 0.03 -0.03 0.18 -0.04 3.93 4.07 2kc5A17 GLU 81 H 0.03 0.16 -0.02 -0.55 8.60 8.22 2kc5A17 GLU 81 HA 0.01 0.15 0.73 -0.75 4.29 4.43 2kc5A17 GLU 81 HB2 0.02 0.09 -0.03 -0.04 2.09 2.14 2kc5A17 GLU 81 HB3 0.01 0.02 0.03 -0.04 1.99 2.01 2kc5A17 GLU 81 HG2 0.03 0.07 -0.48 -0.04 2.34 1.91 2kc5A17 GLU 81 HG3 0.02 -0.06 -0.08 -0.04 2.34 2.18 2kc5A17 LYS 82 H 0.01 0.17 0.13 -0.55 8.42 8.18 2kc5A17 LYS 82 HA 0.02 0.26 0.95 -0.75 4.32 4.79 2kc5A17 LYS 82 HB2 0.00 -0.02 0.02 -0.04 1.87 1.83 2kc5A17 LYS 82 HB3 0.01 0.00 -0.15 -0.04 1.79 1.61 2kc5A17 LYS 82 HG2 -0.01 0.03 -0.30 -0.04 1.46 1.15 2kc5A17 LYS 82 HG3 -0.00 -0.03 -0.26 -0.04 1.46 1.13 2kc5A17 LYS 82 HD2 -0.01 -0.01 -0.08 -0.04 1.69 1.55 2kc5A17 LYS 82 HD3 -0.01 0.01 -0.15 -0.04 1.68 1.48 2kc5A17 LYS 82 HE2 -0.04 0.01 -0.11 -0.04 2.99 2.81 2kc5A17 LYS 82 HE3 -0.01 0.00 -0.10 -0.04 2.99 2.84 2kc5A17 ILE 83 H 0.04 0.75 0.32 -0.55 8.25 8.81 2kc5A17 ILE 83 HA -0.02 0.09 0.80 -0.75 4.18 4.30 2kc5A17 ILE 83 HB -0.01 0.03 0.06 -0.04 1.89 1.93 2kc5A17 ILE 83 HG12 0.00 -0.05 -0.27 -0.04 1.49 1.13 2kc5A17 ILE 83 HG13 -0.05 0.02 -0.09 -0.04 1.21 1.05 2kc5A17 ILE 83 HG23 -0.13 0.03 -0.10 -0.04 0.93 0.70 2kc5A17 ILE 83 HD13 -0.05 0.03 -0.08 -0.04 0.88 0.74 2kc5A17 GLY 84 H -0.02 0.15 0.10 -0.55 8.43 8.11 2kc5A17 GLY 84 HA2 0.04 0.09 0.53 -0.51 4.01 4.16 2kc5A17 GLY 84 HA3 0.00 -0.01 0.23 -0.51 4.01 3.73 2kc5A17 LEU 85 H 0.07 0.71 0.28 -0.55 8.37 8.87 2kc5A17 LEU 85 HA -0.03 0.08 0.80 -0.75 4.35 4.44 2kc5A17 LEU 85 HB2 -0.13 0.06 0.06 -0.04 1.64 1.60 2kc5A17 LEU 85 HB3 -0.12 0.07 -0.10 -0.04 1.64 1.44 2kc5A17 LEU 85 HG -0.09 0.01 -0.21 -0.04 1.64 1.31 2kc5A17 LEU 85 HD13 -0.67 -0.00 -0.15 -0.04 0.93 0.07 2kc5A17 LEU 85 HD23 -0.10 0.03 -0.11 -0.04 0.89 0.67 2kc5A17 GLN 86 H 0.02 0.16 0.09 -0.55 8.47 8.19 2kc5A17 GLN 86 HA 0.07 0.02 0.68 -0.75 4.36 4.37 2kc5A17 GLN 86 HB2 0.03 -0.00 0.09 -0.04 2.15 2.22 2kc5A17 GLN 86 HB3 0.10 -0.01 0.04 -0.04 2.02 2.11 2kc5A17 GLN 86 HG2 0.04 -0.02 0.03 -0.04 2.40 2.41 2kc5A17 GLN 86 HG3 0.05 -0.00 -0.02 -0.04 2.39 2.38 2kc5A17 GLN 86 HE21 0.05 -0.10 0.06 -0.04 6.97 6.94 2kc5A17 GLN 86 HE22 0.06 0.33 0.01 -0.04 7.69 8.06 2kc5A17 LEU 87 H 0.08 0.19 -0.04 -0.55 8.37 8.06 2kc5A17 LEU 87 HA -0.12 0.16 0.67 -0.75 4.35 4.31 2kc5A17 LEU 87 HB2 0.06 0.18 -0.08 -0.04 1.64 1.77 2kc5A17 LEU 87 HB3 -0.08 0.08 0.04 -0.04 1.64 1.64 2kc5A17 LEU 87 HG -0.00 -0.04 -0.70 -0.04 1.64 0.86 2kc5A17 LEU 87 HD13 0.04 0.01 -0.10 -0.04 0.93 0.84 2kc5A17 LEU 87 HD23 -0.14 0.02 -0.09 -0.04 0.89 0.65 2kc5A17 PRO 88 HA -0.03 0.01 0.40 -0.51 4.44 4.31 2kc5A17 PRO 88 HB2 -0.11 0.12 -0.28 -0.04 2.28 1.96 2kc5A17 PRO 88 HB3 -0.07 0.00 0.01 -0.04 2.02 1.92 2kc5A17 PRO 88 HG2 -0.44 0.14 0.14 -0.04 2.03 1.82 2kc5A17 PRO 88 HG3 -0.33 -0.07 0.06 -0.04 2.03 1.64 2kc5A17 PRO 88 HD2 -0.48 0.33 0.28 -0.04 3.68 3.77 2kc5A17 PRO 88 HD3 -1.36 0.04 0.16 -0.04 3.65 2.45 2kc5A17 TYR 89 H 0.06 0.29 -0.17 -0.55 8.29 7.92 2kc5A17 TYR 89 HA -0.04 0.05 0.40 -0.75 4.56 4.22 2kc5A17 TYR 89 HB2 -0.06 0.05 0.16 -0.04 3.06 3.18 2kc5A17 TYR 89 HB3 -0.02 0.09 -0.05 -0.04 2.98 2.96 2kc5A17 TYR 89 HD2 -0.02 0.14 -0.08 -0.04 7.15 7.15 2kc5A17 TYR 89 HE2 -0.03 -0.04 -0.05 -0.04 6.85 6.70 2kc5A17 GLY 90 H 0.06 0.30 -0.61 -0.55 8.43 7.63 2kc5A17 GLY 90 HA2 0.02 -0.05 0.34 -0.51 4.01 3.81 2kc5A17 GLY 90 HA3 -0.01 0.14 0.67 -0.51 4.01 4.31 2kc5A17 THR 91 H 0.04 0.06 0.14 -0.55 8.28 7.97 2kc5A17 THR 91 HA 0.07 0.17 0.60 -0.75 4.39 4.48 2kc5A17 THR 91 HB 0.03 -0.02 0.10 -0.04 4.32 4.39 2kc5A17 THR 91 HG23 0.03 -0.01 -0.28 -0.04 1.22 0.92 2kc5A17 MET 92 H 0.11 0.63 0.34 -0.55 8.47 9.00 2kc5A17 MET 92 HA 0.08 0.06 0.71 -0.75 4.52 4.62 2kc5A17 MET 92 HB2 0.28 0.01 -0.02 -0.04 2.15 2.37 2kc5A17 MET 92 HB3 0.11 0.05 -0.03 -0.04 2.03 2.11 2kc5A17 MET 92 HG2 0.11 -0.01 -0.07 -0.04 2.63 2.62 2kc5A17 MET 92 HG3 0.19 0.17 -0.51 -0.04 2.56 2.37 2kc5A17 MET 92 HE3 0.04 -0.00 -0.08 -0.04 2.10 2.02 2kc5A17 THR 93 H 0.05 0.13 0.12 -0.55 8.28 8.03 2kc5A17 THR 93 HA 0.11 0.21 0.81 -0.75 4.39 4.76 2kc5A17 THR 93 HB 0.02 0.00 -0.15 -0.04 4.32 4.15 2kc5A17 THR 93 HG23 0.02 -0.02 -0.27 -0.04 1.22 0.92 2kc5A17 PHE 94 H 0.21 0.69 0.35 -0.55 8.34 9.04 2kc5A17 PHE 94 HA -0.06 0.20 0.78 -0.75 4.62 4.78 2kc5A17 PHE 94 HB2 -0.05 0.00 -0.00 -0.04 3.15 3.06 2kc5A17 PHE 94 HB3 -0.08 -0.06 -0.21 -0.04 3.06 2.67 2kc5A17 PHE 94 HD2 -0.08 -0.00 -0.63 -0.04 7.28 6.52 2kc5A17 PHE 94 HE2 -0.08 -0.02 -0.25 -0.04 7.38 6.99 2kc5A17 PHE 94 HZ -0.11 -0.00 -0.10 -0.04 7.32 7.06 2kc5A17 THR 95 H -0.07 0.63 0.32 -0.55 8.28 8.61 2kc5A17 THR 95 HA 0.01 0.18 0.76 -0.75 4.39 4.58 2kc5A17 THR 95 HB -0.05 -0.04 0.06 -0.04 4.32 4.26 2kc5A17 THR 95 HG23 0.00 0.02 -0.13 -0.04 1.22 1.07 2kc5A17 VAL 96 H 0.03 0.74 0.42 -0.55 8.24 8.87 2kc5A17 VAL 96 HA 0.04 0.21 0.84 -0.75 4.13 4.47 2kc5A17 VAL 96 HB 0.06 -0.15 0.30 -0.04 2.12 2.28 2kc5A17 VAL 96 HG13 0.12 -0.00 -0.17 -0.04 0.97 0.88 2kc5A17 VAL 96 HG23 0.06 0.02 -0.00 -0.04 0.95 0.99 2kc5A17 GLY 97 H 0.02 0.81 0.49 -0.55 8.43 9.20 2kc5A17 GLY 97 HA2 0.11 0.07 0.78 -0.51 4.01 4.46 2kc5A17 GLY 97 HA3 0.13 0.01 0.27 -0.51 4.01 3.91 2kc5A17 GLU 98 H 0.19 0.21 -0.03 -0.55 8.60 8.41 2kc5A17 GLU 98 HA 0.17 0.23 0.69 -0.75 4.29 4.63 2kc5A17 GLU 98 HB2 0.11 0.04 -0.14 -0.04 2.09 2.06 2kc5A17 GLU 98 HB3 0.09 -0.03 0.08 -0.04 1.99 2.09 2kc5A17 GLU 98 HG2 0.05 -0.02 -0.23 -0.04 2.34 2.10 2kc5A17 GLU 98 HG3 0.08 0.02 -0.17 -0.04 2.34 2.22 2kc5A17 LEU 99 H -0.07 0.50 0.05 -0.55 8.37 8.31 2kc5A17 LEU 99 HA -0.05 0.05 0.49 -0.75 4.35 4.09 2kc5A17 LEU 99 HB2 -0.49 -0.01 -0.01 -0.04 1.64 1.10 2kc5A17 LEU 99 HB3 -0.48 -0.05 0.08 -0.04 1.64 1.16 2kc5A17 LEU 99 HG -0.28 0.14 -0.22 -0.04 1.64 1.24 2kc5A17 LEU 99 HD13 -0.51 -0.02 -0.05 -0.04 0.93 0.31 2kc5A17 LEU 99 HD23 -0.37 -0.00 -0.06 -0.04 0.89 0.42 2kc5A17 ASP 100 H -0.07 0.13 0.15 -0.55 8.40 8.07 2kc5A17 ASP 100 HA -0.02 0.03 0.28 -0.75 4.63 4.17 2kc5A17 ASP 100 HB2 -0.02 0.04 0.11 -0.04 2.71 2.80 2kc5A17 ASP 100 HB3 -0.05 0.00 0.12 -0.04 2.70 2.73 2kc5A17 GLY 101 H -0.02 0.14 0.13 -0.55 8.43 8.13 2kc5A17 GLY 101 HA2 -0.01 0.01 0.33 -0.51 4.01 3.84 2kc5A17 GLY 101 HA3 -0.03 0.07 0.49 -0.51 4.01 4.03 2kc5A17 VAL 102 H -0.06 0.36 -0.45 -0.55 8.24 7.55 2kc5A17 VAL 102 HA -0.06 0.12 0.73 -0.75 4.13 4.17 2kc5A17 VAL 102 HB -0.22 -0.02 0.05 -0.04 2.12 1.88 2kc5A17 VAL 102 HG13 -0.21 -0.02 -0.05 -0.04 0.97 0.65 2kc5A17 VAL 102 HG23 -0.13 0.05 -0.45 -0.04 0.95 0.38 2kc5A17 SER 103 H -0.15 0.17 0.15 -0.55 8.46 8.09 2kc5A17 SER 103 HA 0.06 0.12 0.67 -0.75 4.49 4.59 2kc5A17 SER 103 HB2 0.21 0.04 0.14 -0.04 3.95 4.30 2kc5A17 SER 103 HB3 0.17 0.10 -0.20 -0.04 3.93 3.96 2kc5A17 GLN 104 H 0.15 0.16 0.20 -0.55 8.47 8.43 2kc5A17 GLN 104 HA 0.22 0.22 1.00 -0.75 4.36 5.05 2kc5A17 GLN 104 HB2 0.19 -0.01 0.16 -0.04 2.15 2.45 2kc5A17 GLN 104 HB3 0.21 0.06 0.07 -0.04 2.02 2.31 2kc5A17 GLN 104 HG2 0.14 0.00 0.05 -0.04 2.40 2.55 2kc5A17 GLN 104 HG3 0.12 -0.05 0.07 -0.04 2.39 2.49 2kc5A17 GLN 104 HE21 0.09 -0.10 -0.03 -0.04 6.97 6.89 2kc5A17 GLN 104 HE22 0.09 0.49 0.06 -0.04 7.69 8.29 2kc5A17 TYR 105 H 0.42 0.59 0.40 -0.55 8.29 9.14 2kc5A17 TYR 105 HA 0.04 0.17 0.71 -0.75 4.56 4.73 2kc5A17 TYR 105 HB2 -0.40 0.15 0.09 -0.04 3.06 2.86 2kc5A17 TYR 105 HB3 0.11 0.01 -0.30 -0.04 2.98 2.76 2kc5A17 TYR 105 HD2 -0.05 0.07 -0.13 -0.04 7.15 7.01 2kc5A17 TYR 105 HE2 0.19 -0.07 -0.19 -0.04 6.85 6.74 2kc5A17 LEU 106 H -0.12 0.72 0.35 -0.55 8.37 8.77 2kc5A17 LEU 106 HA -0.04 0.24 0.91 -0.75 4.35 4.71 2kc5A17 LEU 106 HB2 0.02 0.03 0.04 -0.04 1.64 1.69 2kc5A17 LEU 106 HB3 0.08 0.00 -0.14 -0.04 1.64 1.54 2kc5A17 LEU 106 HG 0.07 0.04 -0.24 -0.04 1.64 1.46 2kc5A17 LEU 106 HD13 0.21 0.02 -0.28 -0.04 0.93 0.84 2kc5A17 LEU 106 HD23 0.00 0.00 -0.13 -0.04 0.89 0.73 2kc5A17 SER 107 H -0.09 0.74 0.30 -0.55 8.46 8.86 2kc5A17 SER 107 HA -0.06 0.31 0.98 -0.75 4.49 4.96 2kc5A17 SER 107 HB2 -0.22 -0.01 -0.01 -0.04 3.95 3.66 2kc5A17 SER 107 HB3 -0.20 0.00 -0.05 -0.04 3.93 3.64 2kc5A17 CYS 108 H -0.23 0.73 0.26 -0.55 8.50 8.71 2kc5A17 CYS 108 HA -0.41 0.04 0.64 -0.75 4.58 4.10 2kc5A17 CYS 108 HB2 -2.11 0.05 -0.03 -0.04 2.97 0.84 2kc5A17 CYS 108 HB3 -1.09 -0.04 0.10 -0.04 2.97 1.90 2kc5A17 SER 109 H -0.20 0.13 0.12 -0.55 8.46 7.96 2kc5A17 SER 109 HA -0.19 0.04 0.75 -0.75 4.49 4.34 2kc5A17 SER 109 HB2 -0.10 0.04 0.03 -0.04 3.95 3.88 2kc5A17 SER 109 HB3 -0.13 0.02 -0.01 -0.04 3.93 3.77 2kc5A17 LEU 110 H -0.16 0.63 0.49 -0.55 8.37 8.78 2kc5A17 LEU 110 HA -0.12 0.14 0.81 -0.75 4.35 4.42 2kc5A17 LEU 110 HB2 -0.12 0.01 0.19 -0.04 1.64 1.69 2kc5A17 LEU 110 HB3 -0.10 -0.02 0.03 -0.04 1.64 1.51 2kc5A17 LEU 110 HG -0.12 -0.01 -0.01 -0.04 1.64 1.46 2kc5A17 LEU 110 HD13 -0.18 0.02 -0.05 -0.04 0.93 0.69 2kc5A17 LEU 110 HD23 -0.14 0.02 -0.07 -0.04 0.89 0.65 2kc5A17 MET 111 H -0.11 0.34 0.32 -0.55 8.47 8.48 2kc5A17 MET 111 HA -0.05 0.09 0.48 -0.75 4.52 4.28 2kc5A17 MET 111 HB2 -0.03 0.03 0.03 -0.04 2.15 2.14 2kc5A17 MET 111 HB3 -0.04 0.14 0.03 -0.04 2.03 2.12 2kc5A17 MET 111 HG2 -0.04 0.02 -0.16 -0.04 2.63 2.41 2kc5A17 MET 111 HG3 -0.06 -0.04 -0.40 -0.04 2.56 2.02 2kc5A17 MET 111 HE3 -0.06 0.00 -0.09 -0.04 2.10 1.92 2kc5A17 SER 112 H -0.03 0.16 0.14 -0.55 8.46 8.19 2kc5A17 SER 112 HA -0.06 0.18 0.71 -0.75 4.49 4.56 2kc5A17 SER 112 HB2 0.01 -0.08 0.14 -0.04 3.95 3.98 2kc5A17 SER 112 HB3 0.03 0.15 0.05 -0.04 3.93 4.12 2kc5A17 PRO 113 HA -0.03 0.06 0.19 -0.51 4.44 4.15 2kc5A17 PRO 113 HB2 -0.04 -0.03 0.11 -0.04 2.28 2.29 2kc5A17 PRO 113 HB3 -0.06 -0.01 -0.05 -0.04 2.02 1.86 2kc5A17 PRO 113 HG2 -0.04 0.11 -0.07 -0.04 2.03 1.99 2kc5A17 PRO 113 HG3 -0.10 0.13 -0.03 -0.04 2.03 1.99 2kc5A17 PRO 113 HD2 -0.06 0.18 -0.34 -0.04 3.68 3.42 2kc5A17 PRO 113 HD3 -0.12 0.06 -0.17 -0.04 3.65 3.38 2kc5A17 LEU 114 H -0.00 0.48 -0.54 -0.55 8.37 7.76 2kc5A17 LEU 114 HA 0.01 0.18 0.45 -0.75 4.35 4.22 2kc5A17 LEU 114 HB2 0.02 -0.02 0.04 -0.04 1.64 1.63 2kc5A17 LEU 114 HB3 0.02 -0.01 0.11 -0.04 1.64 1.72 2kc5A17 LEU 114 HG 0.02 -0.06 -0.20 -0.04 1.64 1.36 2kc5A17 LEU 114 HD13 0.04 -0.01 -0.01 -0.04 0.93 0.91 2kc5A17 LEU 114 HD23 0.03 0.03 -0.06 -0.04 0.89 0.85 2kc5A17 SER 115 H 0.00 0.31 -0.72 -0.55 8.46 7.51 2kc5A17 SER 115 HA 0.03 0.01 0.36 -0.75 4.49 4.14 2kc5A17 SER 115 HB2 0.01 0.08 -0.23 -0.04 3.95 3.77 2kc5A17 SER 115 HB3 0.03 -0.08 -0.01 -0.04 3.93 3.83 2kc5A17 HIS 116 H 0.12 0.06 0.09 -0.55 8.41 8.13 2kc5A17 HIS 116 HA -0.00 0.17 0.55 -0.75 4.63 4.59 2kc5A17 HIS 116 HB2 -0.00 0.05 0.10 -0.04 3.26 3.37 2kc5A17 HIS 116 HB3 -0.00 -0.08 0.17 -0.04 3.20 3.24 2kc5A17 HIS 116 HD2 0.00 0.02 0.01 -0.04 6.97 6.96 2kc5A17 HIS 116 HE1 -0.00 -0.02 -0.05 -0.04 7.75 7.63 2kc5A17 SER 117 H 0.16 0.05 -0.02 -0.55 8.46 8.11 2kc5A17 SER 117 HA -0.04 0.12 0.62 -0.75 4.49 4.43 2kc5A17 SER 117 HB2 0.07 -0.01 0.16 -0.04 3.95 4.13 2kc5A17 SER 117 HB3 0.05 0.01 0.05 -0.04 3.93 4.01 2kc5A17 MET 118 H -0.06 0.39 0.15 -0.55 8.47 8.40 2kc5A17 MET 118 HA -0.02 0.01 0.57 -0.75 4.52 4.33 2kc5A17 MET 118 HB2 -0.02 0.08 -0.70 -0.04 2.15 1.47 2kc5A17 MET 118 HB3 -0.03 0.05 -0.16 -0.04 2.03 1.85 2kc5A17 MET 118 HG2 -0.01 -0.03 -0.04 -0.04 2.63 2.51 2kc5A17 MET 118 HG3 -0.02 0.20 -0.03 -0.04 2.56 2.67 2kc5A17 MET 118 HE3 -0.03 0.03 -0.05 -0.04 2.10 2.01 2kc5A17 SER 119 H -0.03 0.22 0.19 -0.55 8.46 8.30 2kc5A17 SER 119 HA -0.02 0.26 0.71 -0.75 4.49 4.68 2kc5A17 SER 119 HB2 -0.02 -0.12 -0.01 -0.04 3.95 3.76 2kc5A17 SER 119 HB3 -0.02 -0.03 0.12 -0.04 3.93 3.95 2kc5A17 ILE 120 H -0.02 0.26 0.18 -0.55 8.25 8.12 2kc5A17 ILE 120 HA -0.03 0.16 0.36 -0.75 4.18 3.91 2kc5A17 ILE 120 HB -0.03 0.00 -0.01 -0.04 1.89 1.80 2kc5A17 ILE 120 HG12 0.01 0.14 0.12 -0.04 1.49 1.72 2kc5A17 ILE 120 HG13 -0.01 -0.10 0.18 -0.04 1.21 1.24 2kc5A17 ILE 120 HG23 -0.01 0.03 0.04 -0.04 0.93 0.95 2kc5A17 ILE 120 HD13 0.00 0.01 0.03 -0.04 0.88 0.89 2kc5A17 GLU 121 H -0.04 0.09 -0.23 -0.55 8.60 7.88 2kc5A17 GLU 121 HA -0.09 0.12 0.45 -0.75 4.29 4.02 2kc5A17 GLU 121 HB2 -0.03 0.00 0.06 -0.04 2.09 2.07 2kc5A17 GLU 121 HB3 -0.04 0.06 0.04 -0.04 1.99 2.01 2kc5A17 GLU 121 HG2 -0.04 -0.07 0.01 -0.04 2.34 2.20 2kc5A17 GLU 121 HG3 -0.03 0.06 0.01 -0.04 2.34 2.34 2kc5A17 GLU 122 H -0.04 0.11 -0.20 -0.55 8.60 7.93 2kc5A17 GLU 122 HA -0.03 0.04 0.46 -0.75 4.29 4.01 2kc5A17 GLU 122 HB2 -0.02 -0.12 0.16 -0.04 2.09 2.07 2kc5A17 GLU 122 HB3 -0.02 0.09 0.05 -0.04 1.99 2.07 2kc5A17 GLU 122 HG2 -0.01 0.03 -0.04 -0.04 2.34 2.27 2kc5A17 GLU 122 HG3 -0.02 -0.10 -0.02 -0.04 2.34 2.16 2kc5A17 GLY 123 H -0.05 0.38 -0.27 -0.55 8.43 7.95 2kc5A17 GLY 123 HA2 -0.03 0.09 0.39 -0.51 4.01 3.94 2kc5A17 GLY 123 HA3 -0.05 0.11 0.27 -0.51 4.01 3.83 2kc5A17 GLN 124 H -0.16 0.42 -0.09 -0.55 8.47 8.09 2kc5A17 GLN 124 HA -0.42 0.04 0.31 -0.75 4.36 3.53 2kc5A17 GLN 124 HB2 -0.26 0.06 0.21 -0.04 2.15 2.12 2kc5A17 GLN 124 HB3 -0.53 -0.03 0.04 -0.04 2.02 1.46 2kc5A17 GLN 124 HG2 -1.46 -0.02 -0.00 -0.04 2.40 0.88 2kc5A17 GLN 124 HG3 -0.47 0.06 0.05 -0.04 2.39 1.98 2kc5A17 GLN 124 HE21 -0.16 0.44 -0.11 -0.04 6.97 7.10 2kc5A17 GLN 124 HE22 -0.12 -0.09 -0.12 -0.04 7.69 7.32 2kc5A17 ARG 125 H -0.07 0.73 0.01 -0.55 8.46 8.57 2kc5A17 ARG 125 HA 0.03 -0.01 0.28 -0.75 4.34 3.89 2kc5A17 ARG 125 HB2 -0.02 0.06 0.08 -0.04 1.90 1.98 2kc5A17 ARG 125 HB3 0.00 -0.03 0.05 -0.04 1.80 1.78 2kc5A17 ARG 125 HG2 -0.02 -0.06 0.02 -0.04 1.67 1.57 2kc5A17 ARG 125 HG3 -0.03 0.02 -0.01 -0.04 1.67 1.62 2kc5A17 ARG 125 HD2 0.00 -0.01 -0.01 -0.04 3.22 3.16 2kc5A17 ARG 125 HD3 0.00 0.00 -0.02 -0.04 3.22 3.16 2kc5A17 LEU 126 H -0.01 0.45 -0.57 -0.55 8.37 7.69 2kc5A17 LEU 126 HA -0.00 0.02 0.71 -0.75 4.35 4.32 2kc5A17 LEU 126 HB2 -0.01 0.01 0.08 -0.04 1.64 1.68 2kc5A17 LEU 126 HB3 -0.01 0.13 0.09 -0.04 1.64 1.81 2kc5A17 LEU 126 HG -0.03 -0.02 -0.05 -0.04 1.64 1.50 2kc5A17 LEU 126 HD13 -0.02 -0.02 0.00 -0.04 0.93 0.85 2kc5A17 LEU 126 HD23 -0.03 -0.00 -0.05 -0.04 0.89 0.77 2kc5A17 THR 127 H 0.06 0.43 -0.12 -0.55 8.28 8.10 2kc5A17 THR 127 HA 0.04 0.07 0.46 -0.75 4.39 4.21 2kc5A17 THR 127 HB 0.36 0.05 0.11 -0.04 4.32 4.80 2kc5A17 THR 127 HG23 0.12 -0.03 -0.28 -0.04 1.22 0.99 2kc5A17 ASP 128 H 0.16 0.52 -0.08 -0.55 8.40 8.45 2kc5A17 ASP 128 HA 0.36 0.02 0.34 -0.75 4.63 4.60 2kc5A17 ASP 128 HB2 0.27 -0.01 0.06 -0.04 2.71 2.99 2kc5A17 ASP 128 HB3 0.13 0.05 0.13 -0.04 2.70 2.97 2kc5A17 ASP 129 H 0.03 0.65 -0.12 -0.55 8.40 8.41 2kc5A17 ASP 129 HA -0.02 -0.02 0.37 -0.75 4.63 4.20 2kc5A17 ASP 129 HB2 0.00 0.06 0.16 -0.04 2.71 2.89 2kc5A17 ASP 129 HB3 -0.01 0.04 0.17 -0.04 2.70 2.86 2kc5A17 CYS 130 H -0.04 0.47 -0.52 -0.55 8.50 7.86 2kc5A17 CYS 130 HA -0.10 0.01 0.30 -0.75 4.58 4.04 2kc5A17 CYS 130 HB2 -0.06 0.12 0.14 -0.04 2.97 3.13 2kc5A17 CYS 130 HB3 -0.10 -0.07 0.00 -0.04 2.97 2.76 2kc5A17 ALA 131 H -0.22 0.36 -0.32 -0.55 8.40 7.67 2kc5A17 ALA 131 HA -0.31 0.08 0.61 -0.75 4.34 3.96 2kc5A17 ALA 131 HB3 -1.21 0.01 -0.03 -0.04 1.41 0.14 2kc5A17 ARG 132 H -0.31 0.69 0.05 -0.55 8.46 8.34 2kc5A17 ARG 132 HA -0.14 0.03 0.30 -0.75 4.34 3.77 2kc5A17 ARG 132 HB2 -0.03 -0.02 0.06 -0.04 1.90 1.86 2kc5A17 ARG 132 HB3 -0.07 0.04 0.16 -0.04 1.80 1.90 2kc5A17 ARG 132 HG2 0.00 -0.05 -0.08 -0.04 1.67 1.51 2kc5A17 ARG 132 HG3 -0.02 0.04 -0.31 -0.04 1.67 1.34 2kc5A17 ARG 132 HD2 -0.02 0.02 -0.16 -0.04 3.22 3.02 2kc5A17 ARG 132 HD3 0.02 -0.04 -0.08 -0.04 3.22 3.08 2kc5A17 MET 133 H -0.09 0.74 -0.08 -0.55 8.47 8.49 2kc5A17 MET 133 HA 0.01 -0.01 0.29 -0.75 4.52 4.06 2kc5A17 MET 133 HB2 0.06 -0.04 0.05 -0.04 2.15 2.17 2kc5A17 MET 133 HB3 -0.03 0.05 0.09 -0.04 2.03 2.10 2kc5A17 MET 133 HG2 -0.15 0.14 0.04 -0.04 2.63 2.63 2kc5A17 MET 133 HG3 -0.22 0.00 -0.18 -0.04 2.56 2.12 2kc5A17 MET 133 HE3 -0.23 0.03 0.03 -0.04 2.10 1.89 2kc5A17 ILE 134 H -0.16 0.34 -0.39 -0.55 8.25 7.48 2kc5A17 ILE 134 HA -0.04 0.08 0.51 -0.75 4.18 3.98 2kc5A17 ILE 134 HB -0.16 -0.08 0.08 -0.04 1.89 1.70 2kc5A17 ILE 134 HG12 -0.19 0.20 0.24 -0.04 1.49 1.70 2kc5A17 ILE 134 HG13 -0.15 -0.03 -0.07 -0.04 1.21 0.91 2kc5A17 ILE 134 HG23 -0.59 0.04 -0.00 -0.04 0.93 0.33 2kc5A17 ILE 134 HD13 -0.04 -0.03 0.02 -0.04 0.88 0.80 2kc5A17 LEU 135 H -0.14 0.50 -0.12 -0.55 8.37 8.07 2kc5A17 LEU 135 HA -0.22 0.02 0.65 -0.75 4.35 4.04 2kc5A17 LEU 135 HB2 -0.09 0.11 0.10 -0.04 1.64 1.72 2kc5A17 LEU 135 HB3 -0.06 -0.04 0.05 -0.04 1.64 1.55 2kc5A17 LEU 135 HG -0.20 0.15 -0.11 -0.04 1.64 1.43 2kc5A17 LEU 135 HD13 0.06 -0.04 -0.07 -0.04 0.93 0.83 2kc5A17 LEU 135 HD23 -0.08 -0.01 -0.07 -0.04 0.89 0.68 2kc5A17 SER 136 H -0.03 0.40 -0.33 -0.55 8.46 7.95 2kc5A17 SER 136 HA 0.01 0.03 0.23 -0.75 4.49 4.00 2kc5A17 SER 136 HB2 -0.02 0.02 -0.18 -0.04 3.95 3.73 2kc5A17 SER 136 HB3 0.01 -0.07 0.06 -0.04 3.93 3.89 2kc5A17 LEU 137 H -0.02 0.19 -0.58 -0.55 8.37 7.42 2kc5A17 LEU 137 HA 0.01 0.09 0.66 -0.75 4.35 4.36 2kc5A17 LEU 137 HB2 0.01 -0.01 -0.12 -0.04 1.64 1.48 2kc5A17 LEU 137 HB3 0.03 0.03 -0.10 -0.04 1.64 1.55 2kc5A17 LEU 137 HG -0.00 0.10 -0.41 -0.04 1.64 1.29 2kc5A17 LEU 137 HD13 0.03 -0.03 -0.03 -0.04 0.93 0.86 2kc5A17 LEU 137 HD23 0.02 -0.00 0.06 -0.04 0.89 0.92 2kc5A17 PRO 138 HA 0.04 0.06 0.63 -0.51 4.44 4.67 2kc5A17 PRO 138 HB2 0.04 -0.00 -0.01 -0.04 2.28 2.27 2kc5A17 PRO 138 HB3 0.03 0.01 0.07 -0.04 2.02 2.09 2kc5A17 PRO 138 HG2 0.03 0.02 0.13 -0.04 2.03 2.17 2kc5A17 PRO 138 HG3 0.02 0.02 0.07 -0.04 2.03 2.10 2kc5A17 PRO 138 HD2 0.02 0.12 0.22 -0.04 3.68 4.00 2kc5A17 PRO 138 HD3 0.02 0.14 0.09 -0.04 3.65 3.86 2kc5A17 VAL 139 H 0.08 0.27 0.18 -0.55 8.24 8.23 2kc5A17 VAL 139 HA 0.07 0.06 0.57 -0.75 4.13 4.07 2kc5A17 VAL 139 HB 0.07 0.12 -0.25 -0.04 2.12 2.02 2kc5A17 VAL 139 HG13 0.11 0.03 -0.10 -0.04 0.97 0.96 2kc5A17 VAL 139 HG23 0.10 0.03 0.02 -0.04 0.95 1.07 2kc5A17 THR 140 H 0.07 0.14 0.14 -0.55 8.28 8.08 2kc5A17 THR 140 HA 0.07 0.10 0.66 -0.75 4.39 4.47 2kc5A17 THR 140 HB 0.05 0.02 0.07 -0.04 4.32 4.42 2kc5A17 THR 140 HG23 0.03 0.00 -0.06 -0.04 1.22 1.15 2kc5A17 ASN 141 H 0.03 0.18 0.07 -0.55 8.53 8.26 2kc5A17 ASN 141 HA 0.06 0.16 0.59 -0.75 4.76 4.82 2kc5A17 ASN 141 HB2 0.14 -0.06 0.01 -0.04 2.88 2.92 2kc5A17 ASN 141 HB3 -0.08 0.04 0.18 -0.04 2.79 2.89 2kc5A17 ASN 141 HD21 -0.28 0.36 -0.27 -0.04 7.03 6.81 2kc5A17 ASN 141 HD22 -0.16 -0.05 -0.37 -0.04 7.74 7.11 2kc5A17 PRO 142 HA -0.04 -0.01 0.49 -0.51 4.44 4.37 2kc5A17 PRO 142 HB2 -0.04 0.04 -0.02 -0.04 2.28 2.23 2kc5A17 PRO 142 HB3 -0.02 0.04 0.07 -0.04 2.02 2.06 2kc5A17 PRO 142 HG2 0.01 0.05 0.04 -0.04 2.03 2.09 2kc5A17 PRO 142 HG3 0.01 0.00 0.02 -0.04 2.03 2.02 2kc5A17 PRO 142 HD2 0.02 0.13 0.14 -0.04 3.68 3.94 2kc5A17 PRO 142 HD3 0.03 0.11 -0.07 -0.04 3.65 3.68 2kc5A17 ASP 143 H -0.07 0.06 0.23 -0.55 8.40 8.08 2kc5A17 ASP 143 HA -0.13 0.11 0.70 -0.75 4.63 4.56 2kc5A17 ASP 143 HB2 -0.10 0.03 0.15 -0.04 2.71 2.75 2kc5A17 ASP 143 HB3 -0.07 -0.03 0.14 -0.04 2.70 2.70 2kc5A17 VAL 144 H -0.11 0.24 0.17 -0.55 8.24 7.99 2kc5A17 VAL 144 HA -0.07 0.14 0.68 -0.75 4.13 4.13 2kc5A17 VAL 144 HB -0.10 0.00 -0.07 -0.04 2.12 1.91 2kc5A17 VAL 144 HG13 -0.05 0.02 0.01 -0.04 0.97 0.91 2kc5A17 VAL 144 HG23 -0.09 0.04 -0.29 -0.04 0.95 0.57 2kc5A17 PRO 145 HA -0.19 0.00 0.50 -0.51 4.44 4.24 2kc5A17 PRO 145 HB2 -0.06 0.03 -0.06 -0.04 2.28 2.15 2kc5A17 PRO 145 HB3 -0.10 0.03 0.07 -0.04 2.02 1.98 2kc5A17 PRO 145 HG2 -0.06 0.05 0.05 -0.04 2.03 2.03 2kc5A17 PRO 145 HG3 -0.08 0.03 0.05 -0.04 2.03 1.98 2kc5A17 PRO 145 HD2 -0.06 0.12 0.19 -0.04 3.68 3.88 2kc5A17 PRO 145 HD3 -0.07 0.15 0.12 -0.04 3.65 3.80 2kc5A17 HIS 146 H -0.26 0.05 0.15 -0.55 8.41 7.80 2kc5A17 HIS 146 HA -0.10 0.06 0.41 -0.75 4.63 4.24 2kc5A17 HIS 146 HB2 -0.06 -0.02 0.14 -0.04 3.26 3.28 2kc5A17 HIS 146 HB3 -0.06 0.09 0.05 -0.04 3.20 3.24 2kc5A17 HIS 146 HD2 -0.10 0.05 0.03 -0.04 6.97 6.91 2kc5A17 HIS 146 HE1 -0.19 0.07 0.12 -0.04 7.75 7.70 2kc5A17 ALA 147 H 0.01 0.07 0.18 -0.55 8.40 8.11 2kc5A17 ALA 147 HA -0.00 0.09 0.44 -0.75 4.34 4.11 2kc5A17 ALA 147 HB3 -0.02 0.01 0.08 -0.04 1.41 1.44 2kc5A17 GLY 148 H -0.01 0.13 0.15 -0.55 8.43 8.15 2kc5A17 GLY 148 HA2 -0.01 0.03 0.30 -0.51 4.01 3.82 2kc5A17 GLY 148 HA3 -0.02 0.06 0.27 -0.51 4.01 3.81 2kc5A17 ARG 149 H 0.00 0.05 -0.30 -0.55 8.46 7.66 2kc5A17 ARG 149 HA 0.01 0.06 0.52 -0.75 4.34 4.17 2kc5A17 ARG 149 HB2 -0.01 -0.03 0.02 -0.04 1.90 1.84 2kc5A17 ARG 149 HB3 -0.01 0.07 0.01 -0.04 1.80 1.82 2kc5A17 ARG 149 HG2 0.03 -0.02 -0.01 -0.04 1.67 1.63 2kc5A17 ARG 149 HG3 0.04 0.09 -0.18 -0.04 1.67 1.58 2kc5A17 ARG 149 HD2 -0.01 0.00 -0.00 -0.04 3.22 3.17 2kc5A17 ARG 149 HD3 0.03 -0.11 0.02 -0.04 3.22 3.11 2kc5A17 ARG 150 H -0.01 0.09 0.17 -0.55 8.46 8.15 2kc5A17 ARG 150 HA -0.02 0.07 0.51 -0.75 4.34 4.14 2kc5A17 ARG 150 HB2 -0.07 0.09 0.15 -0.04 1.90 2.03 2kc5A17 ARG 150 HB3 -0.09 -0.10 0.14 -0.04 1.80 1.71 2kc5A17 ARG 150 HG2 0.03 0.01 0.06 -0.04 1.67 1.73 2kc5A17 ARG 150 HG3 0.02 0.01 0.11 -0.04 1.67 1.78 2kc5A17 ARG 150 HD2 0.11 -0.03 0.02 -0.04 3.22 3.28 2kc5A17 ARG 150 HD3 0.17 0.01 0.02 -0.04 3.22 3.38 2kc5A17 ALA 151 H -0.04 0.13 0.16 -0.55 8.40 8.10 2kc5A17 ALA 151 HA -0.05 0.13 0.52 -0.75 4.34 4.20 2kc5A17 ALA 151 HB3 -0.03 0.00 0.09 -0.04 1.41 1.43 2kc5A17 LEU 152 H -0.15 0.13 -0.24 -0.55 8.37 7.56 2kc5A17 LEU 152 HA -0.14 0.14 0.66 -0.75 4.35 4.25 2kc5A17 LEU 152 HB2 -0.20 0.03 0.11 -0.04 1.64 1.54 2kc5A17 LEU 152 HB3 -0.13 0.01 -0.18 -0.04 1.64 1.30 2kc5A17 LEU 152 HG -0.82 0.08 -0.35 -0.04 1.64 0.51 2kc5A17 LEU 152 HD13 -0.05 0.00 -0.05 -0.04 0.93 0.79 2kc5A17 LEU 152 HD23 -0.16 -0.02 -0.04 -0.04 0.89 0.63 2kc5A17 LEU 153 H -0.22 0.16 0.15 -0.55 8.37 7.92 2kc5A17 LEU 153 HA -0.29 0.18 0.82 -0.75 4.35 4.31 2kc5A17 LEU 153 HB2 -0.09 -0.02 0.02 -0.04 1.64 1.50 2kc5A17 LEU 153 HB3 -0.06 0.05 0.08 -0.04 1.64 1.67 2kc5A17 LEU 153 HG -0.09 -0.04 -0.16 -0.04 1.64 1.31 2kc5A17 LEU 153 HD13 -0.03 0.00 -0.02 -0.04 0.93 0.83 2kc5A17 LEU 153 HD23 -0.06 0.04 -0.04 -0.04 0.89 0.78 2kc5A17 PHE 154 H -0.01 0.24 0.18 -0.55 8.34 8.20 2kc5A17 PHE 154 HA -0.00 0.11 0.84 -0.75 4.62 4.81 2kc5A17 PHE 154 HB2 0.00 0.03 0.04 -0.04 3.15 3.17 2kc5A17 PHE 154 HB3 0.00 0.07 0.02 -0.04 3.06 3.12 2kc5A17 PHE 154 HD2 -0.00 -0.00 -0.03 -0.04 7.28 7.21 2kc5A17 PHE 154 HE2 -0.00 0.00 -0.07 -0.04 7.38 7.27 2kc5A17 PHE 154 HZ -0.00 -0.01 -0.08 -0.04 7.32 7.19 2kc5A17 GLY 155 H 0.17 0.09 0.15 -0.55 8.43 8.29 2kc5A17 GLY 155 HA2 0.06 0.21 0.75 -0.51 4.01 4.53 2kc5A17 GLY 155 HA3 0.06 -0.02 0.36 -0.51 4.01 3.90 2kc5A17 ARG 156 H 0.03 0.15 0.16 -0.55 8.46 8.25 2kc5A17 ARG 156 HA 0.02 0.17 0.48 -0.75 4.34 4.25 2kc5A17 ARG 156 HB2 0.02 0.01 0.14 -0.04 1.90 2.03 2kc5A17 ARG 156 HB3 0.02 -0.05 0.12 -0.04 1.80 1.85 2kc5A17 ARG 156 HG2 0.01 -0.01 0.02 -0.04 1.67 1.65 2kc5A17 ARG 156 HG3 0.01 0.03 -0.09 -0.04 1.67 1.58 2kc5A17 ARG 156 HD2 0.00 0.00 0.03 -0.04 3.22 3.21 2kc5A17 ARG 156 HD3 0.01 0.06 0.13 -0.04 3.22 3.38 2kc5A17 ARG 157 H 0.02 -0.04 -0.11 -0.55 8.46 7.78 2kc5A17 ARG 157 HA 0.00 0.14 0.44 -0.75 4.34 4.17 2kc5A17 ARG 157 HB2 0.01 0.04 0.07 -0.04 1.90 1.97 2kc5A17 ARG 157 HB3 0.01 -0.02 0.06 -0.04 1.80 1.81 2kc5A17 ARG 157 HG2 0.03 -0.13 0.01 -0.04 1.67 1.53 2kc5A17 ARG 157 HG3 0.03 0.05 -0.23 -0.04 1.67 1.48 2kc5A17 ARG 157 HD2 0.02 -0.00 0.00 -0.04 3.22 3.19 2kc5A17 ARG 157 HD3 0.02 -0.00 -0.02 -0.04 3.22 3.18 2kc5A17 SER 158 H 0.03 0.02 -0.48 -0.55 8.46 7.49 2kc5A17 SER 158 HA 0.00 0.04 0.43 -0.75 4.49 4.21 2kc5A17 SER 158 HB2 0.01 0.17 0.02 -0.04 3.95 4.12 2kc5A17 SER 158 HB3 0.00 0.03 0.07 -0.04 3.93 3.99 2kc5A17 GLY 159 H -0.09 0.24 0.23 -0.55 8.43 8.25 2kc5A17 GLY 159 HA2 -0.16 0.06 0.35 -0.51 4.01 3.76 2kc5A17 GLY 159 HA3 -0.08 0.10 0.34 -0.51 4.01 3.87 2kc5A17 GLU 160 H -0.09 0.33 0.18 -0.55 8.60 8.47 2kc5A17 GLU 160 HA -0.05 0.10 0.70 -0.75 4.29 4.28 2kc5A17 GLU 160 HB2 -0.10 0.03 -0.02 -0.04 2.09 1.96 2kc5A17 GLU 160 HB3 -0.05 0.06 0.07 -0.04 1.99 2.02 2kc5A17 GLU 160 HG2 -0.18 -0.06 -0.37 -0.04 2.34 1.68 2kc5A17 GLU 160 HG3 -0.09 0.01 -0.05 -0.04 2.34 2.16 2kc5A17 ASN 161 H -0.03 0.11 0.14 -0.55 8.53 8.20 2kc5A17 ASN 161 HA -0.02 0.09 0.63 -0.75 4.76 4.70 2kc5A17 ASN 161 HB2 -0.02 0.01 0.09 -0.04 2.88 2.93 2kc5A17 ASN 161 HB3 -0.01 -0.00 0.08 -0.04 2.79 2.82 2kc5A17 ASN 161 HD21 -0.01 -0.00 -0.05 -0.04 7.03 6.92 2kc5A17 ASN 161 HD22 -0.01 -0.00 -0.04 -0.04 7.74 7.65 2kc5A17 ALA 162 H -0.02 0.10 0.09 -0.55 8.40 8.02 2kc5A17 ALA 162 HA -0.01 0.05 0.18 -0.75 4.34 3.80 2kc5A17 ALA 162 HB3 -0.01 0.04 -0.01 -0.04 1.41 1.39