============================================================================= 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 -10.472 -10.584 -19.760 -99.200 -91.000 PHE 20 1.000 -9.093 -11.963 -4.634 -99.200 -91.000 HIS 29 0.900 -7.507 -11.933 5.852 -99.200 -91.000 PHE 33 1.000 -9.390 -23.264 8.195 -99.200 -91.000 HIS 35 0.900 -3.709 -28.479 3.785 -99.200 -91.000 TYR 41 0.840 -14.014 -23.365 -6.858 -99.200 -91.000 PHE 45 1.000 -21.570 -17.412 -12.200 -99.200 -91.000 PHE 48 1.000 -26.889 -11.531 -14.887 -99.200 -91.000 TRP 52 1.040 -16.604 -13.880 -20.915 -99.200 -91.000 TRP6 52 1.020 -17.995 -15.375 -22.176 -99.200 -91.000 TRP 60 1.040 -9.510 -12.915 2.118 -99.200 -91.000 TRP6 60 1.020 -9.967 -10.658 1.436 -99.200 -91.000 PHE 67 1.000 -13.539 -11.837 -14.407 -99.200 -91.000 TRP 74 1.040 -15.969 -3.469 -21.973 -99.200 -91.000 TRP6 74 1.020 -16.383 -3.883 -19.647 -99.200 -91.000 TYR 89 0.840 -28.080 -10.719 -3.601 -99.200 -91.000 PHE 94 1.000 -21.355 -7.183 -9.681 -99.200 -91.000 TYR 105 0.840 -11.510 -8.287 -10.103 -99.200 -91.000 HIS 116 0.900 -9.899 -23.886 12.439 -99.200 -91.000 HIS 146 0.900 -38.471 -43.121 -12.016 -99.200 -91.000 PHE 154 1.000 -56.507 -50.428 -8.947 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kc5A16 MET 1 HA 0.01 -0.10 0.21 -0.75 4.52 3.89 2kc5A16 MET 1 HB2 0.01 -0.00 -0.01 -0.04 2.15 2.10 2kc5A16 MET 1 HB3 0.01 -0.05 -0.01 -0.04 2.03 1.93 2kc5A16 MET 1 HG2 0.01 0.00 0.03 -0.04 2.63 2.63 2kc5A16 MET 1 HG3 0.01 -0.01 0.01 -0.04 2.56 2.53 2kc5A16 MET 1 HE3 0.01 -0.00 0.01 -0.04 2.10 2.07 2kc5A16 THR 2 H 0.01 -0.01 0.05 -0.55 8.28 7.79 2kc5A16 THR 2 HA 0.02 -0.04 0.35 -0.75 4.39 3.97 2kc5A16 THR 2 HB 0.02 0.18 0.10 -0.04 4.32 4.58 2kc5A16 THR 2 HG23 0.03 0.02 0.04 -0.04 1.22 1.27 2kc5A16 GLU 3 H 0.03 0.19 0.19 -0.55 8.60 8.47 2kc5A16 GLU 3 HA 0.04 0.21 0.78 -0.75 4.29 4.56 2kc5A16 GLU 3 HB2 0.04 -0.03 0.14 -0.04 2.09 2.20 2kc5A16 GLU 3 HB3 0.04 0.03 0.09 -0.04 1.99 2.11 2kc5A16 GLU 3 HG2 0.03 0.12 -0.05 -0.04 2.34 2.39 2kc5A16 GLU 3 HG3 0.02 -0.10 -0.25 -0.04 2.34 1.98 2kc5A16 GLU 4 H 0.06 0.30 0.19 -0.55 8.60 8.60 2kc5A16 GLU 4 HA 0.11 0.11 0.84 -0.75 4.29 4.59 2kc5A16 GLU 4 HB2 0.05 -0.04 -0.15 -0.04 2.09 1.92 2kc5A16 GLU 4 HB3 0.08 0.13 -0.03 -0.04 1.99 2.13 2kc5A16 GLU 4 HG2 0.07 0.06 -0.20 -0.04 2.34 2.23 2kc5A16 GLU 4 HG3 0.05 -0.11 -0.59 -0.04 2.34 1.64 2kc5A16 ILE 5 H 0.15 0.74 0.17 -0.55 8.25 8.77 2kc5A16 ILE 5 HA 0.09 0.05 0.83 -0.75 4.18 4.40 2kc5A16 ILE 5 HB 0.19 0.02 0.06 -0.04 1.89 2.12 2kc5A16 ILE 5 HG12 0.17 -0.03 -0.13 -0.04 1.49 1.46 2kc5A16 ILE 5 HG13 0.23 0.06 -0.48 -0.04 1.21 0.98 2kc5A16 ILE 5 HG23 0.21 0.04 0.09 -0.04 0.93 1.23 2kc5A16 ILE 5 HD13 0.34 -0.05 -0.01 -0.04 0.88 1.12 2kc5A16 ALA 6 H 0.00 0.06 0.13 -0.55 8.40 8.05 2kc5A16 ALA 6 HA -0.03 0.05 0.54 -0.75 4.34 4.14 2kc5A16 ALA 6 HB3 -0.17 -0.00 0.09 -0.04 1.41 1.29 2kc5A16 GLY 7 H -0.07 -0.03 0.14 -0.55 8.43 7.93 2kc5A16 GLY 7 HA2 0.04 0.25 0.70 -0.51 4.01 4.49 2kc5A16 GLY 7 HA3 0.00 -0.12 0.40 -0.51 4.01 3.78 2kc5A16 PHE 8 H 0.33 0.75 0.29 -0.55 8.34 9.15 2kc5A16 PHE 8 HA 0.01 0.07 0.79 -0.75 4.62 4.74 2kc5A16 PHE 8 HB2 0.33 0.07 0.01 -0.04 3.15 3.52 2kc5A16 PHE 8 HB3 0.03 0.14 -0.17 -0.04 3.06 3.02 2kc5A16 PHE 8 HD2 -0.10 0.06 -0.09 -0.04 7.28 7.12 2kc5A16 PHE 8 HE2 -0.06 -0.01 -0.01 -0.04 7.38 7.26 2kc5A16 PHE 8 HZ 0.03 -0.05 -0.01 -0.04 7.32 7.25 2kc5A16 GLN 9 H -0.00 0.23 0.01 -0.55 8.47 8.16 2kc5A16 GLN 9 HA -0.02 0.10 0.82 -0.75 4.36 4.51 2kc5A16 GLN 9 HB2 -0.09 0.01 0.18 -0.04 2.15 2.21 2kc5A16 GLN 9 HB3 -0.11 -0.01 0.10 -0.04 2.02 1.95 2kc5A16 GLN 9 HG2 -0.01 0.00 -0.19 -0.04 2.40 2.16 2kc5A16 GLN 9 HG3 -0.03 -0.00 -0.02 -0.04 2.39 2.29 2kc5A16 GLN 9 HE21 0.03 0.01 -0.10 -0.04 6.97 6.87 2kc5A16 GLN 9 HE22 0.07 -0.03 -0.04 -0.04 7.69 7.65 2kc5A16 THR 10 H -1.08 0.25 -0.31 -0.55 8.28 6.59 2kc5A16 THR 10 HA -2.35 0.01 0.19 -0.75 4.39 1.49 2kc5A16 THR 10 HB -0.62 -0.11 0.16 -0.04 4.32 3.71 2kc5A16 THR 10 HG23 -1.10 -0.01 -0.10 -0.04 1.22 -0.02 2kc5A16 SER 11 H -0.43 0.08 0.08 -0.55 8.46 7.64 2kc5A16 SER 11 HA -0.82 0.11 0.23 -0.75 4.49 3.25 2kc5A16 SER 11 HB2 -0.31 -0.08 -0.01 -0.04 3.95 3.51 2kc5A16 SER 11 HB3 -0.86 0.05 -0.13 -0.04 3.93 2.95 2kc5A16 PRO 12 HA -0.14 0.16 0.52 -0.51 4.44 4.46 2kc5A16 PRO 12 HB2 -0.07 -0.08 0.16 -0.04 2.28 2.26 2kc5A16 PRO 12 HB3 0.08 0.12 0.08 -0.04 2.02 2.26 2kc5A16 PRO 12 HG2 -0.36 -0.02 -0.01 -0.04 2.03 1.59 2kc5A16 PRO 12 HG3 -0.16 0.12 0.01 -0.04 2.03 1.95 2kc5A16 PRO 12 HD2 -2.47 0.09 0.05 -0.04 3.68 1.30 2kc5A16 PRO 12 HD3 -0.87 0.22 0.10 -0.04 3.65 3.06 2kc5A16 LYS 13 H -0.22 0.74 -0.39 -0.55 8.42 8.00 2kc5A16 LYS 13 HA -0.12 0.06 0.09 -0.75 4.32 3.59 2kc5A16 LYS 13 HB2 -0.16 0.03 -0.02 -0.04 1.87 1.68 2kc5A16 LYS 13 HB3 -0.13 0.01 0.12 -0.04 1.79 1.75 2kc5A16 LYS 13 HG2 -0.09 -0.04 -0.09 -0.04 1.46 1.19 2kc5A16 LYS 13 HG3 -0.14 0.05 -0.05 -0.04 1.46 1.28 2kc5A16 LYS 13 HD2 -0.10 -0.05 -0.08 -0.04 1.69 1.42 2kc5A16 LYS 13 HD3 -0.09 -0.01 0.03 -0.04 1.68 1.57 2kc5A16 LYS 13 HE2 -0.16 0.27 0.17 -0.04 2.99 3.24 2kc5A16 LYS 13 HE3 -0.04 -0.08 0.13 -0.04 2.99 2.96 2kc5A16 ALA 14 H -0.08 0.16 -0.09 -0.55 8.40 7.84 2kc5A16 ALA 14 HA -0.02 0.09 0.34 -0.75 4.34 3.99 2kc5A16 ALA 14 HB3 -0.03 0.03 0.06 -0.04 1.41 1.42 2kc5A16 GLN 15 H -0.05 0.13 -0.29 -0.55 8.47 7.71 2kc5A16 GLN 15 HA -0.02 0.07 0.37 -0.75 4.36 4.02 2kc5A16 GLN 15 HB2 -0.04 0.05 0.13 -0.04 2.15 2.24 2kc5A16 GLN 15 HB3 -0.03 0.08 0.03 -0.04 2.02 2.06 2kc5A16 GLN 15 HG2 -0.03 0.03 0.01 -0.04 2.40 2.38 2kc5A16 GLN 15 HG3 -0.04 -0.09 -0.00 -0.04 2.39 2.22 2kc5A16 GLN 15 HE21 -0.03 -0.07 0.02 -0.04 6.97 6.85 2kc5A16 GLN 15 HE22 -0.02 0.04 0.00 -0.04 7.69 7.67 2kc5A16 VAL 16 H -0.03 0.64 -0.08 -0.55 8.24 8.22 2kc5A16 VAL 16 HA 0.02 0.02 0.38 -0.75 4.13 3.80 2kc5A16 VAL 16 HB 0.06 0.09 -0.03 -0.04 2.12 2.20 2kc5A16 VAL 16 HG13 0.34 -0.01 -0.17 -0.04 0.97 1.10 2kc5A16 VAL 16 HG23 0.08 0.00 -0.09 -0.04 0.95 0.89 2kc5A16 GLN 17 H 0.03 0.52 -0.25 -0.55 8.47 8.22 2kc5A16 GLN 17 HA 0.12 0.01 0.24 -0.75 4.36 3.98 2kc5A16 GLN 17 HB2 -0.00 0.05 0.08 -0.04 2.15 2.23 2kc5A16 GLN 17 HB3 0.02 0.07 0.17 -0.04 2.02 2.24 2kc5A16 GLN 17 HG2 0.07 -0.02 -0.12 -0.04 2.40 2.28 2kc5A16 GLN 17 HG3 0.07 -0.00 -0.15 -0.04 2.39 2.27 2kc5A16 GLN 17 HE21 0.12 0.51 0.28 -0.04 6.97 7.83 2kc5A16 GLN 17 HE22 0.15 -0.09 0.08 -0.04 7.69 7.79 2kc5A16 ALA 18 H 0.03 0.70 -0.01 -0.55 8.40 8.56 2kc5A16 ALA 18 HA 0.04 0.00 0.33 -0.75 4.34 3.96 2kc5A16 ALA 18 HB3 0.00 0.01 0.10 -0.04 1.41 1.49 2kc5A16 ALA 19 H -0.00 0.62 -0.19 -0.55 8.40 8.29 2kc5A16 ALA 19 HA -0.05 0.01 0.48 -0.75 4.34 4.03 2kc5A16 ALA 19 HB3 -0.15 0.03 0.06 -0.04 1.41 1.31 2kc5A16 PHE 20 H 0.11 0.68 -0.09 -0.55 8.34 8.50 2kc5A16 PHE 20 HA 0.17 -0.06 0.41 -0.75 4.62 4.39 2kc5A16 PHE 20 HB2 0.07 0.19 0.10 -0.04 3.15 3.46 2kc5A16 PHE 20 HB3 0.14 -0.04 -0.01 -0.04 3.06 3.11 2kc5A16 PHE 20 HD2 0.25 0.04 -0.03 -0.04 7.28 7.50 2kc5A16 PHE 20 HE2 0.31 -0.01 -0.09 -0.04 7.38 7.55 2kc5A16 PHE 20 HZ 0.20 -0.01 -0.10 -0.04 7.32 7.37 2kc5A16 GLU 21 H 0.17 0.69 -0.16 -0.55 8.60 8.76 2kc5A16 GLU 21 HA 0.16 -0.00 0.46 -0.75 4.29 4.15 2kc5A16 GLU 21 HB2 0.10 0.06 0.12 -0.04 2.09 2.33 2kc5A16 GLU 21 HB3 0.07 0.11 0.16 -0.04 1.99 2.29 2kc5A16 GLU 21 HG2 0.06 -0.05 0.09 -0.04 2.34 2.40 2kc5A16 GLU 21 HG3 0.05 -0.02 0.05 -0.04 2.34 2.37 2kc5A16 GLU 22 H 0.07 0.44 -0.32 -0.55 8.60 8.24 2kc5A16 GLU 22 HA 0.04 0.05 0.60 -0.75 4.29 4.22 2kc5A16 GLU 22 HB2 0.01 -0.01 0.09 -0.04 2.09 2.14 2kc5A16 GLU 22 HB3 0.00 0.17 0.23 -0.04 1.99 2.35 2kc5A16 GLU 22 HG2 -0.01 -0.01 -0.17 -0.04 2.34 2.11 2kc5A16 GLU 22 HG3 0.00 -0.06 0.03 -0.04 2.34 2.27 2kc5A16 ILE 23 H 0.05 0.74 0.13 -0.55 8.25 8.62 2kc5A16 ILE 23 HA 0.01 0.01 0.34 -0.75 4.18 3.78 2kc5A16 ILE 23 HB 0.09 0.03 0.13 -0.04 1.89 2.11 2kc5A16 ILE 23 HG12 -0.06 -0.05 0.01 -0.04 1.49 1.35 2kc5A16 ILE 23 HG13 -0.07 0.08 0.06 -0.04 1.21 1.25 2kc5A16 ILE 23 HG23 0.13 -0.01 -0.07 -0.04 0.93 0.93 2kc5A16 ILE 23 HD13 -0.35 -0.01 -0.14 -0.04 0.88 0.33 2kc5A16 ALA 24 H 0.29 0.74 -0.11 -0.55 8.40 8.77 2kc5A16 ALA 24 HA 0.09 -0.01 0.27 -0.75 4.34 3.94 2kc5A16 ALA 24 HB3 0.45 0.03 0.06 -0.04 1.41 1.91 2kc5A16 ARG 25 H 0.07 0.29 -0.66 -0.55 8.46 7.61 2kc5A16 ARG 25 HA 0.01 -0.01 0.49 -0.75 4.34 4.08 2kc5A16 ARG 25 HB2 0.04 -0.01 0.06 -0.04 1.90 1.95 2kc5A16 ARG 25 HB3 0.03 0.18 0.21 -0.04 1.80 2.19 2kc5A16 ARG 25 HG2 -0.00 0.03 -0.17 -0.04 1.67 1.48 2kc5A16 ARG 25 HG3 0.00 -0.07 -0.03 -0.04 1.67 1.53 2kc5A16 ARG 25 HD2 0.01 -0.04 -0.03 -0.04 3.22 3.12 2kc5A16 ARG 25 HD3 0.02 -0.02 -0.01 -0.04 3.22 3.17 2kc5A16 ARG 26 H -0.02 0.58 0.06 -0.55 8.46 8.54 2kc5A16 ARG 26 HA -0.05 0.02 0.45 -0.75 4.34 4.00 2kc5A16 ARG 26 HB2 -0.04 0.08 0.21 -0.04 1.90 2.11 2kc5A16 ARG 26 HB3 -0.06 -0.03 0.04 -0.04 1.80 1.70 2kc5A16 ARG 26 HG2 -0.03 -0.04 0.04 -0.04 1.67 1.60 2kc5A16 ARG 26 HG3 -0.02 -0.00 0.04 -0.04 1.67 1.64 2kc5A16 ARG 26 HD2 -0.02 -0.04 -0.05 -0.04 3.22 3.08 2kc5A16 ARG 26 HD3 -0.02 0.06 -0.25 -0.04 3.22 2.97 2kc5A16 SER 27 H -0.18 0.59 -0.20 -0.55 8.46 8.12 2kc5A16 SER 27 HA -0.30 0.07 0.50 -0.75 4.49 4.01 2kc5A16 SER 27 HB2 -0.65 0.04 0.02 -0.04 3.95 3.31 2kc5A16 SER 27 HB3 -0.89 -0.04 0.08 -0.04 3.93 3.03 2kc5A16 MET 28 H -0.18 0.38 -0.72 -0.55 8.47 7.40 2kc5A16 MET 28 HA -0.08 0.05 0.32 -0.75 4.52 4.06 2kc5A16 MET 28 HB2 -0.14 0.09 -0.04 -0.04 2.15 2.02 2kc5A16 MET 28 HB3 -0.06 -0.14 0.20 -0.04 2.03 1.98 2kc5A16 MET 28 HG2 -0.06 0.04 0.06 -0.04 2.63 2.63 2kc5A16 MET 28 HG3 -0.11 0.17 -0.18 -0.04 2.56 2.40 2kc5A16 MET 28 HE3 -0.02 -0.03 0.03 -0.04 2.10 2.04 2kc5A16 HIS 29 H -0.14 0.61 -0.16 -0.55 8.41 8.16 2kc5A16 HIS 29 HA -0.00 0.08 0.56 -0.75 4.63 4.51 2kc5A16 HIS 29 HB2 -0.04 0.02 0.09 -0.04 3.26 3.29 2kc5A16 HIS 29 HB3 0.12 -0.00 0.00 -0.04 3.20 3.28 2kc5A16 HIS 29 HD2 -1.69 -0.07 -0.05 -0.04 6.97 5.12 2kc5A16 HIS 29 HE1 -0.17 -0.02 -0.03 -0.04 7.75 7.49 2kc5A16 ASP 30 H 0.08 0.51 -0.34 -0.55 8.40 8.10 2kc5A16 ASP 30 HA 0.19 0.19 0.59 -0.75 4.63 4.85 2kc5A16 ASP 30 HB2 0.08 0.09 -0.03 -0.04 2.71 2.81 2kc5A16 ASP 30 HB3 0.07 0.02 0.07 -0.04 2.70 2.82 2kc5A16 LEU 31 H 0.08 0.18 0.04 -0.55 8.37 8.12 2kc5A16 LEU 31 HA 0.00 0.05 0.29 -0.75 4.35 3.94 2kc5A16 LEU 31 HB2 -0.06 -0.02 0.09 -0.04 1.64 1.61 2kc5A16 LEU 31 HB3 0.03 0.05 -0.03 -0.04 1.64 1.65 2kc5A16 LEU 31 HG -0.54 0.07 -0.03 -0.04 1.64 1.11 2kc5A16 LEU 31 HD13 -0.14 0.02 -0.25 -0.04 0.93 0.52 2kc5A16 LEU 31 HD23 0.22 0.02 -0.33 -0.04 0.89 0.76 2kc5A16 SER 32 H 0.04 0.03 -0.30 -0.55 8.46 7.68 2kc5A16 SER 32 HA 0.06 -0.02 0.22 -0.75 4.49 3.99 2kc5A16 SER 32 HB2 -0.06 0.16 -0.02 -0.04 3.95 3.99 2kc5A16 SER 32 HB3 0.00 0.01 0.14 -0.04 3.93 4.03 2kc5A16 PHE 33 H 0.15 0.49 -0.34 -0.55 8.34 8.09 2kc5A16 PHE 33 HA 0.12 0.11 0.67 -0.75 4.62 4.77 2kc5A16 PHE 33 HB2 0.05 0.08 0.23 -0.04 3.15 3.48 2kc5A16 PHE 33 HB3 0.05 -0.08 0.16 -0.04 3.06 3.15 2kc5A16 PHE 33 HD2 -0.14 0.04 0.09 -0.04 7.28 7.22 2kc5A16 PHE 33 HE2 -0.29 0.08 0.07 -0.04 7.38 7.20 2kc5A16 PHE 33 HZ -0.14 0.06 0.07 -0.04 7.32 7.26 2kc5A16 LEU 34 H 0.20 0.01 -0.15 -0.55 8.37 7.88 2kc5A16 LEU 34 HA 0.12 -0.02 0.24 -0.75 4.35 3.93 2kc5A16 LEU 34 HB2 0.12 0.19 -0.08 -0.04 1.64 1.83 2kc5A16 LEU 34 HB3 0.09 -0.02 0.17 -0.04 1.64 1.84 2kc5A16 LEU 34 HG 0.10 -0.04 -0.24 -0.04 1.64 1.42 2kc5A16 LEU 34 HD13 0.06 0.01 -0.03 -0.04 0.93 0.92 2kc5A16 LEU 34 HD23 0.06 -0.01 0.01 -0.04 0.89 0.91 2kc5A16 HIS 35 H 0.22 0.17 -0.40 -0.55 8.41 7.86 2kc5A16 HIS 35 HA 0.03 0.12 0.51 -0.75 4.63 4.54 2kc5A16 HIS 35 HB2 0.04 0.14 -0.22 -0.04 3.26 3.18 2kc5A16 HIS 35 HB3 0.01 -0.01 -0.12 -0.04 3.20 3.05 2kc5A16 HIS 35 HD2 -0.08 -0.07 -0.25 -0.04 6.97 6.52 2kc5A16 HIS 35 HE1 -0.01 -0.02 -0.01 -0.04 7.75 7.67 2kc5A16 PRO 36 HA -0.12 0.18 0.44 -0.51 4.44 4.43 2kc5A16 PRO 36 HB2 -0.25 -0.01 0.10 -0.04 2.28 2.08 2kc5A16 PRO 36 HB3 -0.11 0.04 0.11 -0.04 2.02 2.02 2kc5A16 PRO 36 HG2 -0.22 0.03 0.05 -0.04 2.03 1.86 2kc5A16 PRO 36 HG3 -0.12 0.06 0.00 -0.04 2.03 1.93 2kc5A16 PRO 36 HD2 -1.26 0.11 0.12 -0.04 3.68 2.60 2kc5A16 PRO 36 HD3 -0.32 0.13 0.12 -0.04 3.65 3.55 2kc5A16 SER 37 H -0.21 0.49 -0.58 -0.55 8.46 7.61 2kc5A16 SER 37 HA -0.12 -0.03 0.23 -0.75 4.49 3.82 2kc5A16 SER 37 HB2 -1.42 0.08 0.05 -0.04 3.95 2.62 2kc5A16 SER 37 HB3 -0.35 -0.03 0.10 -0.04 3.93 3.61 2kc5A16 MET 38 H -0.53 0.21 -0.38 -0.55 8.47 7.22 2kc5A16 MET 38 HA -0.20 0.06 0.53 -0.75 4.52 4.16 2kc5A16 MET 38 HB2 -0.22 0.02 -0.14 -0.04 2.15 1.78 2kc5A16 MET 38 HB3 -0.01 0.01 0.03 -0.04 2.03 2.03 2kc5A16 MET 38 HG2 0.03 0.09 -0.32 -0.04 2.63 2.40 2kc5A16 MET 38 HG3 -0.01 -0.09 -0.10 -0.04 2.56 2.32 2kc5A16 MET 38 HE3 0.04 0.03 -0.17 -0.04 2.10 1.96 2kc5A16 PRO 39 HA -0.03 0.14 0.24 -0.51 4.44 4.27 2kc5A16 PRO 39 HB2 0.04 0.02 -0.29 -0.04 2.28 2.02 2kc5A16 PRO 39 HB3 -0.06 0.04 -0.02 -0.04 2.02 1.94 2kc5A16 PRO 39 HG2 -0.01 0.02 -0.11 -0.04 2.03 1.88 2kc5A16 PRO 39 HG3 -0.11 -0.02 0.03 -0.04 2.03 1.90 2kc5A16 PRO 39 HD2 -0.06 0.11 0.01 -0.04 3.68 3.69 2kc5A16 PRO 39 HD3 -0.11 0.11 -0.20 -0.04 3.65 3.41 2kc5A16 VAL 40 H 0.05 0.21 0.06 -0.55 8.24 8.01 2kc5A16 VAL 40 HA 0.05 0.36 0.97 -0.75 4.13 4.75 2kc5A16 VAL 40 HB 0.10 -0.04 0.20 -0.04 2.12 2.34 2kc5A16 VAL 40 HG13 0.18 0.04 -0.14 -0.04 0.97 1.01 2kc5A16 VAL 40 HG23 0.17 -0.00 -0.02 -0.04 0.95 1.06 2kc5A16 TYR 41 H 0.08 0.67 0.21 -0.55 8.29 8.70 2kc5A16 TYR 41 HA 0.01 0.12 0.76 -0.75 4.56 4.69 2kc5A16 TYR 41 HB2 -0.02 0.03 -0.21 -0.04 3.06 2.83 2kc5A16 TYR 41 HB3 -0.03 0.02 -0.18 -0.04 2.98 2.75 2kc5A16 TYR 41 HD2 -0.01 0.03 -0.11 -0.04 7.15 7.02 2kc5A16 TYR 41 HE2 -0.01 0.01 -0.03 -0.04 6.85 6.78 2kc5A16 VAL 42 H -0.94 0.21 0.13 -0.55 8.24 7.09 2kc5A16 VAL 42 HA -0.25 0.29 1.13 -0.75 4.13 4.55 2kc5A16 VAL 42 HB -0.18 -0.06 0.07 -0.04 2.12 1.92 2kc5A16 VAL 42 HG13 -0.02 0.01 -0.18 -0.04 0.97 0.75 2kc5A16 VAL 42 HG23 -0.02 -0.02 -0.29 -0.04 0.95 0.58 2kc5A16 SER 43 H -0.16 0.51 0.30 -0.55 8.46 8.57 2kc5A16 SER 43 HA -0.09 0.09 0.81 -0.75 4.49 4.54 2kc5A16 SER 43 HB2 0.17 0.01 0.03 -0.04 3.95 4.12 2kc5A16 SER 43 HB3 0.14 0.03 -0.03 -0.04 3.93 4.04 2kc5A16 ASP 44 H 0.08 0.24 0.23 -0.55 8.40 8.40 2kc5A16 ASP 44 HA -0.04 0.26 1.01 -0.75 4.63 5.11 2kc5A16 ASP 44 HB2 -0.11 -0.02 0.06 -0.04 2.71 2.60 2kc5A16 ASP 44 HB3 -0.06 -0.02 0.16 -0.04 2.70 2.74 2kc5A16 PHE 45 H -0.27 0.79 0.31 -0.55 8.34 8.62 2kc5A16 PHE 45 HA 0.05 -0.00 0.63 -0.75 4.62 4.54 2kc5A16 PHE 45 HB2 0.06 -0.01 -0.05 -0.04 3.15 3.11 2kc5A16 PHE 45 HB3 0.03 0.10 -0.17 -0.04 3.06 2.98 2kc5A16 PHE 45 HD2 0.03 -0.05 -0.44 -0.04 7.28 6.78 2kc5A16 PHE 45 HE2 -0.05 0.03 -0.19 -0.04 7.38 7.13 2kc5A16 PHE 45 HZ -0.05 0.12 -0.13 -0.04 7.32 7.21 2kc5A16 THR 46 H 0.24 0.09 0.14 -0.55 8.28 8.19 2kc5A16 THR 46 HA 0.25 0.02 0.38 -0.75 4.39 4.28 2kc5A16 THR 46 HB 0.36 0.14 -0.18 -0.04 4.32 4.60 2kc5A16 THR 46 HG23 0.28 0.01 -0.08 -0.04 1.22 1.39 2kc5A16 LEU 47 H 0.16 0.16 0.05 -0.55 8.37 8.20 2kc5A16 LEU 47 HA -0.01 0.32 0.78 -0.75 4.35 4.68 2kc5A16 LEU 47 HB2 -0.20 -0.02 -0.03 -0.04 1.64 1.34 2kc5A16 LEU 47 HB3 -0.09 -0.02 0.18 -0.04 1.64 1.67 2kc5A16 LEU 47 HG -0.32 -0.12 -0.23 -0.04 1.64 0.93 2kc5A16 LEU 47 HD13 -1.46 0.06 -0.38 -0.04 0.93 -0.89 2kc5A16 LEU 47 HD23 -0.35 0.02 -0.02 -0.04 0.89 0.50 2kc5A16 PHE 48 H 0.14 0.52 0.07 -0.55 8.34 8.52 2kc5A16 PHE 48 HA -0.02 0.02 0.61 -0.75 4.62 4.47 2kc5A16 PHE 48 HB2 -0.04 -0.01 0.08 -0.04 3.15 3.15 2kc5A16 PHE 48 HB3 -0.11 0.04 0.05 -0.04 3.06 3.01 2kc5A16 PHE 48 HD2 -0.01 -0.06 -0.05 -0.04 7.28 7.12 2kc5A16 PHE 48 HE2 0.03 0.12 0.13 -0.04 7.38 7.61 2kc5A16 PHE 48 HZ 0.04 0.08 0.18 -0.04 7.32 7.58 2kc5A16 GLU 49 H -0.34 0.18 0.23 -0.55 8.60 8.12 2kc5A16 GLU 49 HA -0.15 0.02 0.34 -0.75 4.29 3.75 2kc5A16 GLU 49 HB2 -0.02 0.12 -0.12 -0.04 2.09 2.02 2kc5A16 GLU 49 HB3 -0.06 0.01 0.17 -0.04 1.99 2.06 2kc5A16 GLU 49 HG2 -0.37 -0.03 -0.04 -0.04 2.34 1.86 2kc5A16 GLU 49 HG3 -0.06 0.03 0.03 -0.04 2.34 2.30 2kc5A16 GLY 50 H -0.13 0.14 -0.44 -0.55 8.43 7.45 2kc5A16 GLY 50 HA2 -0.18 -0.05 0.20 -0.51 4.01 3.46 2kc5A16 GLY 50 HA3 -0.08 0.10 0.45 -0.51 4.01 3.98 2kc5A16 GLN 51 H -0.11 0.42 -0.42 -0.55 8.47 7.81 2kc5A16 GLN 51 HA -0.27 0.11 0.77 -0.75 4.36 4.22 2kc5A16 GLN 51 HB2 -0.03 0.05 -0.02 -0.04 2.15 2.12 2kc5A16 GLN 51 HB3 -0.04 0.04 -0.01 -0.04 2.02 1.97 2kc5A16 GLN 51 HG2 0.25 0.07 -0.36 -0.04 2.40 2.32 2kc5A16 GLN 51 HG3 0.07 0.13 -0.46 -0.04 2.39 2.09 2kc5A16 GLN 51 HE21 0.13 0.08 -0.08 -0.04 6.97 7.06 2kc5A16 GLN 51 HE22 0.07 -0.06 -0.09 -0.04 7.69 7.56 2kc5A16 TRP 52 H -0.10 0.30 0.32 -0.55 7.97 7.95 2kc5A16 TRP 52 HA -0.03 0.22 0.75 -0.75 4.62 4.81 2kc5A16 TRP 52 HB2 0.05 -0.07 0.04 -0.04 3.23 3.21 2kc5A16 TRP 52 HB3 -0.04 0.01 0.07 -0.04 3.23 3.23 2kc5A16 TRP 52 HD1 -0.02 0.01 -0.17 -0.04 7.22 7.00 2kc5A16 TRP 52 HE1 0.05 0.69 -0.33 -0.04 10.20 10.57 2kc5A16 TRP 52 HE3 -0.01 0.23 -0.15 -0.04 7.59 7.62 2kc5A16 TRP 52 HZ2 0.01 0.06 -0.01 -0.04 7.44 7.46 2kc5A16 TRP 52 HZ3 0.01 -0.04 -0.13 -0.04 7.13 6.94 2kc5A16 TRP 52 HH2 0.01 0.01 -0.03 -0.04 7.19 7.13 2kc5A16 THR 53 H 0.04 0.60 0.44 -0.55 8.28 8.82 2kc5A16 THR 53 HA -0.22 0.19 1.04 -0.75 4.39 4.65 2kc5A16 THR 53 HB -1.55 -0.02 0.09 -0.04 4.32 2.80 2kc5A16 THR 53 HG23 -0.26 0.00 0.08 -0.04 1.22 1.00 2kc5A16 GLY 54 H -0.30 0.63 0.50 -0.55 8.43 8.71 2kc5A16 GLY 54 HA2 -0.30 0.02 0.48 -0.51 4.01 3.70 2kc5A16 GLY 54 HA3 0.03 -0.01 0.49 -0.51 4.01 4.00 2kc5A16 CYS 55 H 0.18 0.58 0.37 -0.55 8.50 9.08 2kc5A16 CYS 55 HA 0.05 0.20 0.77 -0.75 4.58 4.84 2kc5A16 CYS 55 HB2 0.14 -0.01 0.09 -0.04 2.97 3.15 2kc5A16 CYS 55 HB3 0.02 0.02 0.03 -0.04 2.97 2.99 2kc5A16 VAL 56 H -0.08 0.74 0.37 -0.55 8.24 8.72 2kc5A16 VAL 56 HA -0.11 0.23 1.13 -0.75 4.13 4.62 2kc5A16 VAL 56 HB -0.04 -0.04 -0.06 -0.04 2.12 1.94 2kc5A16 VAL 56 HG13 -0.22 -0.02 -0.03 -0.04 0.97 0.66 2kc5A16 VAL 56 HG23 -0.33 0.02 -0.14 -0.04 0.95 0.46 2kc5A16 ILE 57 H -0.08 0.72 0.42 -0.55 8.25 8.76 2kc5A16 ILE 57 HA -0.21 0.25 0.99 -0.75 4.18 4.46 2kc5A16 ILE 57 HB -0.02 -0.08 0.03 -0.04 1.89 1.78 2kc5A16 ILE 57 HG12 -0.07 0.23 0.12 -0.04 1.49 1.73 2kc5A16 ILE 57 HG13 -0.10 0.04 0.21 -0.04 1.21 1.31 2kc5A16 ILE 57 HG23 0.08 0.04 -0.11 -0.04 0.93 0.89 2kc5A16 ILE 57 HD13 -0.02 -0.05 -0.03 -0.04 0.88 0.75 2kc5A16 THR 58 H -0.25 0.69 0.42 -0.55 8.28 8.59 2kc5A16 THR 58 HA -0.01 0.25 0.74 -0.75 4.39 4.62 2kc5A16 THR 58 HB 0.14 0.08 0.15 -0.04 4.32 4.66 2kc5A16 THR 58 HG23 -0.32 0.00 -0.19 -0.04 1.22 0.67 2kc5A16 PRO 59 HA 0.15 0.04 0.42 -0.51 4.44 4.54 2kc5A16 PRO 59 HB2 0.33 0.09 -0.00 -0.04 2.28 2.66 2kc5A16 PRO 59 HB3 0.32 -0.02 0.08 -0.04 2.02 2.36 2kc5A16 PRO 59 HG2 0.23 0.04 0.03 -0.04 2.03 2.29 2kc5A16 PRO 59 HG3 0.14 0.15 -0.02 -0.04 2.03 2.25 2kc5A16 PRO 59 HD2 0.33 0.03 0.14 -0.04 3.68 4.13 2kc5A16 PRO 59 HD3 0.12 0.21 -0.20 -0.04 3.65 3.75 2kc5A16 TRP 60 H -0.00 -0.18 -0.62 -0.55 7.97 6.61 2kc5A16 TRP 60 HA -0.13 0.21 0.79 -0.75 4.62 4.74 2kc5A16 TRP 60 HB2 -0.56 -0.00 -0.00 -0.04 3.23 2.62 2kc5A16 TRP 60 HB3 -0.43 0.02 -0.20 -0.04 3.23 2.57 2kc5A16 TRP 60 HD1 0.10 0.01 -0.02 -0.04 7.22 7.27 2kc5A16 TRP 60 HE1 0.26 -0.00 -0.03 -0.04 10.20 10.38 2kc5A16 TRP 60 HE3 -0.12 0.03 -0.17 -0.04 7.59 7.29 2kc5A16 TRP 60 HZ2 0.47 -0.03 -0.11 -0.04 7.44 7.72 2kc5A16 TRP 60 HZ3 0.06 -0.01 -0.09 -0.04 7.13 7.05 2kc5A16 TRP 60 HH2 0.22 -0.02 -0.09 -0.04 7.19 7.26 2kc5A16 MET 61 H -0.56 0.01 0.11 -0.55 8.47 7.48 2kc5A16 MET 61 HA -0.25 0.15 0.81 -0.75 4.52 4.48 2kc5A16 MET 61 HB2 -0.48 0.01 0.09 -0.04 2.15 1.72 2kc5A16 MET 61 HB3 -0.68 0.09 -0.26 -0.04 2.03 1.13 2kc5A16 MET 61 HG2 -1.56 0.01 -0.14 -0.04 2.63 0.89 2kc5A16 MET 61 HG3 -2.34 -0.09 -0.13 -0.04 2.56 -0.03 2kc5A16 MET 61 HE3 -1.28 -0.00 -0.16 -0.04 2.10 0.62 2kc5A16 LEU 62 H -0.25 0.58 0.38 -0.55 8.37 8.54 2kc5A16 LEU 62 HA -0.25 0.29 0.79 -0.75 4.35 4.43 2kc5A16 LEU 62 HB2 -0.12 -0.00 0.03 -0.04 1.64 1.51 2kc5A16 LEU 62 HB3 -0.12 -0.10 0.14 -0.04 1.64 1.52 2kc5A16 LEU 62 HG -0.11 0.04 0.18 -0.04 1.64 1.72 2kc5A16 LEU 62 HD13 -0.05 -0.02 -0.16 -0.04 0.93 0.66 2kc5A16 LEU 62 HD23 -0.08 -0.00 -0.10 -0.04 0.89 0.66 2kc5A16 SER 63 H -0.23 0.68 0.33 -0.55 8.46 8.70 2kc5A16 SER 63 HA -0.20 0.07 1.16 -0.75 4.49 4.76 2kc5A16 SER 63 HB2 -0.25 -0.03 -0.00 -0.04 3.95 3.62 2kc5A16 SER 63 HB3 -0.21 0.08 -0.13 -0.04 3.93 3.63 2kc5A16 ALA 64 H -0.19 0.57 0.38 -0.55 8.40 8.61 2kc5A16 ALA 64 HA 0.02 0.13 0.93 -0.75 4.34 4.67 2kc5A16 ALA 64 HB3 0.02 0.02 0.13 -0.04 1.41 1.54 2kc5A16 VAL 65 H 0.02 0.77 0.33 -0.55 8.24 8.81 2kc5A16 VAL 65 HA -0.16 0.25 0.91 -0.75 4.13 4.38 2kc5A16 VAL 65 HB -0.15 0.02 -0.00 -0.04 2.12 1.94 2kc5A16 VAL 65 HG13 0.01 -0.00 -0.28 -0.04 0.97 0.66 2kc5A16 VAL 65 HG23 0.19 -0.04 -0.27 -0.04 0.95 0.79 2kc5A16 ILE 66 H -0.55 0.71 0.35 -0.55 8.25 8.21 2kc5A16 ILE 66 HA -0.28 0.32 0.93 -0.75 4.18 4.39 2kc5A16 ILE 66 HB -0.31 -0.08 -0.06 -0.04 1.89 1.40 2kc5A16 ILE 66 HG12 -0.29 0.06 0.02 -0.04 1.49 1.24 2kc5A16 ILE 66 HG13 -0.29 -0.11 -0.63 -0.04 1.21 0.15 2kc5A16 ILE 66 HG23 -0.16 0.03 -0.14 -0.04 0.93 0.62 2kc5A16 ILE 66 HD13 -0.93 0.00 -0.14 -0.04 0.88 -0.23 2kc5A16 PHE 67 H -0.04 0.56 0.30 -0.55 8.34 8.61 2kc5A16 PHE 67 HA -0.27 0.19 0.95 -0.75 4.62 4.74 2kc5A16 PHE 67 HB2 -0.11 -0.10 -0.02 -0.04 3.15 2.88 2kc5A16 PHE 67 HB3 -0.82 0.11 0.06 -0.04 3.06 2.37 2kc5A16 PHE 67 HD2 -0.21 0.10 -0.13 -0.04 7.28 7.00 2kc5A16 PHE 67 HE2 0.00 0.02 -0.22 -0.04 7.38 7.14 2kc5A16 PHE 67 HZ 0.14 -0.01 -0.19 -0.04 7.32 7.22 2kc5A16 PRO 68 HA -1.61 0.05 0.16 -0.51 4.44 2.52 2kc5A16 PRO 68 HB2 -0.36 0.15 0.11 -0.04 2.28 2.14 2kc5A16 PRO 68 HB3 -1.99 -0.01 0.14 -0.04 2.02 0.12 2kc5A16 PRO 68 HG2 -0.16 0.09 0.08 -0.04 2.03 2.00 2kc5A16 PRO 68 HG3 -1.05 -0.01 0.05 -0.04 2.03 0.99 2kc5A16 PRO 68 HD2 -0.69 0.13 0.19 -0.04 3.68 3.26 2kc5A16 PRO 68 HD3 -0.36 0.11 0.27 -0.04 3.65 3.63 2kc5A16 GLY 69 H -0.22 0.03 -0.22 -0.55 8.43 7.48 2kc5A16 GLY 69 HA2 -1.42 -0.16 0.30 -0.51 4.01 2.23 2kc5A16 GLY 69 HA3 -0.48 0.36 0.58 -0.51 4.01 3.97 2kc5A16 PRO 70 HA 0.34 0.26 0.44 -0.51 4.44 4.97 2kc5A16 PRO 70 HB2 -0.00 0.04 0.10 -0.04 2.28 2.38 2kc5A16 PRO 70 HB3 0.12 0.01 0.16 -0.04 2.02 2.27 2kc5A16 PRO 70 HG2 -0.16 0.04 0.06 -0.04 2.03 1.93 2kc5A16 PRO 70 HG3 -0.22 -0.00 0.06 -0.04 2.03 1.82 2kc5A16 PRO 70 HD2 -0.24 0.20 0.18 -0.04 3.68 3.78 2kc5A16 PRO 70 HD3 -0.79 0.05 0.14 -0.04 3.65 3.01 2kc5A16 ASP 71 H 0.06 0.11 0.06 -0.55 8.40 8.09 2kc5A16 ASP 71 HA 0.03 0.07 0.53 -0.75 4.63 4.50 2kc5A16 ASP 71 HB2 0.03 -0.01 0.09 -0.04 2.71 2.78 2kc5A16 ASP 71 HB3 0.03 -0.01 0.18 -0.04 2.70 2.86 2kc5A16 GLN 72 H 0.01 0.75 -0.14 -0.55 8.47 8.54 2kc5A16 GLN 72 HA 0.06 0.06 0.73 -0.75 4.36 4.46 2kc5A16 GLN 72 HB2 -0.05 0.24 0.04 -0.04 2.15 2.35 2kc5A16 GLN 72 HB3 0.18 -0.03 -0.02 -0.04 2.02 2.11 2kc5A16 GLN 72 HG2 0.03 -0.04 -0.13 -0.04 2.40 2.22 2kc5A16 GLN 72 HG3 -0.02 -0.15 -0.28 -0.04 2.39 1.90 2kc5A16 GLN 72 HE21 -0.11 0.50 0.27 -0.04 6.97 7.59 2kc5A16 GLN 72 HE22 -0.01 0.29 0.15 -0.04 7.69 8.07 2kc5A16 LEU 73 H 0.12 0.15 0.01 -0.55 8.37 8.10 2kc5A16 LEU 73 HA 0.10 0.36 0.86 -0.75 4.35 4.91 2kc5A16 LEU 73 HB2 0.08 -0.05 0.14 -0.04 1.64 1.77 2kc5A16 LEU 73 HB3 0.08 0.03 0.03 -0.04 1.64 1.75 2kc5A16 LEU 73 HG 0.04 -0.02 -0.05 -0.04 1.64 1.57 2kc5A16 LEU 73 HD13 0.02 0.02 -0.07 -0.04 0.93 0.86 2kc5A16 LEU 73 HD23 0.03 -0.03 -0.26 -0.04 0.89 0.59 2kc5A16 TRP 74 H 0.27 0.33 0.02 -0.55 7.97 8.05 2kc5A16 TRP 74 HA 0.02 0.08 0.64 -0.75 4.62 4.60 2kc5A16 TRP 74 HB2 0.07 -0.04 0.07 -0.04 3.23 3.29 2kc5A16 TRP 74 HB3 0.04 0.13 0.03 -0.04 3.23 3.39 2kc5A16 TRP 74 HD1 0.02 -0.10 -0.20 -0.04 7.22 6.90 2kc5A16 TRP 74 HE1 -0.02 0.03 -0.03 -0.04 10.20 10.14 2kc5A16 TRP 74 HE3 0.05 0.00 -0.04 -0.04 7.59 7.56 2kc5A16 TRP 74 HZ2 -0.05 0.06 -0.12 -0.04 7.44 7.29 2kc5A16 TRP 74 HZ3 -0.00 -0.03 -0.12 -0.04 7.13 6.93 2kc5A16 TRP 74 HH2 -0.06 -0.02 -0.17 -0.04 7.19 6.90 2kc5A16 PRO 75 HA 0.10 0.18 0.73 -0.51 4.44 4.94 2kc5A16 PRO 75 HB2 0.04 0.08 0.02 -0.04 2.28 2.38 2kc5A16 PRO 75 HB3 0.04 -0.00 0.15 -0.04 2.02 2.16 2kc5A16 PRO 75 HG2 -0.02 0.01 -0.05 -0.04 2.03 1.94 2kc5A16 PRO 75 HG3 -0.03 0.01 0.06 -0.04 2.03 2.02 2kc5A16 PRO 75 HD2 -0.04 0.05 0.22 -0.04 3.68 3.87 2kc5A16 PRO 75 HD3 0.03 0.16 0.21 -0.04 3.65 4.01 2kc5A16 LEU 76 H 0.08 0.50 -0.12 -0.55 8.37 8.28 2kc5A16 LEU 76 HA 0.14 0.03 0.25 -0.75 4.35 4.01 2kc5A16 LEU 76 HB2 0.07 -0.06 -0.20 -0.04 1.64 1.41 2kc5A16 LEU 76 HB3 0.06 -0.03 -0.01 -0.04 1.64 1.62 2kc5A16 LEU 76 HG 0.07 0.17 -0.19 -0.04 1.64 1.65 2kc5A16 LEU 76 HD13 0.09 0.00 -0.01 -0.04 0.93 0.97 2kc5A16 LEU 76 HD23 0.05 -0.02 -0.03 -0.04 0.89 0.85 2kc5A16 ARG 77 H 0.14 0.06 0.11 -0.55 8.46 8.22 2kc5A16 ARG 77 HA 0.05 0.10 0.51 -0.75 4.34 4.24 2kc5A16 ARG 77 HB2 0.14 -0.05 -0.02 -0.04 1.90 1.94 2kc5A16 ARG 77 HB3 0.06 0.04 0.05 -0.04 1.80 1.91 2kc5A16 ARG 77 HG2 0.26 0.10 0.00 -0.04 1.67 1.99 2kc5A16 ARG 77 HG3 0.18 -0.02 -0.04 -0.04 1.67 1.75 2kc5A16 ARG 77 HD2 -0.08 -0.05 -0.03 -0.04 3.22 3.02 2kc5A16 ARG 77 HD3 -0.01 0.05 -0.21 -0.04 3.22 3.02 2kc5A16 LYS 78 H 0.03 0.12 0.14 -0.55 8.42 8.15 2kc5A16 LYS 78 HA 0.05 0.14 0.82 -0.75 4.32 4.58 2kc5A16 LYS 78 HB2 0.02 -0.02 0.11 -0.04 1.87 1.94 2kc5A16 LYS 78 HB3 0.02 0.08 0.01 -0.04 1.79 1.87 2kc5A16 LYS 78 HG2 0.03 0.04 -0.04 -0.04 1.46 1.44 2kc5A16 LYS 78 HG3 0.02 -0.00 0.01 -0.04 1.46 1.45 2kc5A16 LYS 78 HD2 0.02 0.04 0.04 -0.04 1.69 1.76 2kc5A16 LYS 78 HD3 0.03 -0.04 0.10 -0.04 1.68 1.73 2kc5A16 LYS 78 HE2 0.02 0.01 -0.01 -0.04 2.99 2.97 2kc5A16 LYS 78 HE3 0.02 -0.01 -0.00 -0.04 2.99 2.96 2kc5A16 VAL 79 H 0.04 0.13 0.13 -0.55 8.24 8.00 2kc5A16 VAL 79 HA 0.07 0.18 0.45 -0.75 4.13 4.08 2kc5A16 VAL 79 HB 0.05 -0.01 0.06 -0.04 2.12 2.18 2kc5A16 VAL 79 HG13 0.08 0.00 -0.07 -0.04 0.97 0.94 2kc5A16 VAL 79 HG23 0.08 0.03 -0.19 -0.04 0.95 0.82 2kc5A16 SER 80 H 0.05 0.71 0.31 -0.55 8.46 8.99 2kc5A16 SER 80 HA 0.03 0.05 0.36 -0.75 4.49 4.17 2kc5A16 SER 80 HB2 0.03 0.14 0.10 -0.04 3.95 4.18 2kc5A16 SER 80 HB3 0.03 -0.02 0.17 -0.04 3.93 4.07 2kc5A16 GLU 81 H 0.03 0.07 -0.55 -0.55 8.60 7.60 2kc5A16 GLU 81 HA 0.01 0.11 0.64 -0.75 4.29 4.30 2kc5A16 GLU 81 HB2 0.02 0.09 -0.03 -0.04 2.09 2.13 2kc5A16 GLU 81 HB3 0.00 0.01 0.02 -0.04 1.99 1.98 2kc5A16 GLU 81 HG2 0.02 0.05 -0.33 -0.04 2.34 2.04 2kc5A16 GLU 81 HG3 0.01 -0.05 -0.06 -0.04 2.34 2.20 2kc5A16 LYS 82 H 0.00 0.19 0.16 -0.55 8.42 8.21 2kc5A16 LYS 82 HA 0.02 0.27 0.92 -0.75 4.32 4.77 2kc5A16 LYS 82 HB2 0.00 -0.02 0.01 -0.04 1.87 1.82 2kc5A16 LYS 82 HB3 0.01 -0.02 -0.19 -0.04 1.79 1.55 2kc5A16 LYS 82 HG2 -0.01 0.03 -0.36 -0.04 1.46 1.08 2kc5A16 LYS 82 HG3 0.00 0.05 -0.40 -0.04 1.46 1.07 2kc5A16 LYS 82 HD2 -0.01 -0.03 -0.11 -0.04 1.69 1.49 2kc5A16 LYS 82 HD3 -0.02 0.02 -0.11 -0.04 1.68 1.52 2kc5A16 LYS 82 HE2 -0.00 0.07 -0.07 -0.04 2.99 2.95 2kc5A16 LYS 82 HE3 0.00 -0.03 -0.05 -0.04 2.99 2.87 2kc5A16 ILE 83 H 0.05 0.71 0.23 -0.55 8.25 8.69 2kc5A16 ILE 83 HA -0.01 0.09 0.81 -0.75 4.18 4.33 2kc5A16 ILE 83 HB 0.05 0.02 0.11 -0.04 1.89 2.02 2kc5A16 ILE 83 HG12 0.01 0.01 -0.19 -0.04 1.49 1.28 2kc5A16 ILE 83 HG13 -0.03 0.01 -0.10 -0.04 1.21 1.05 2kc5A16 ILE 83 HG23 -0.05 0.02 -0.11 -0.04 0.93 0.75 2kc5A16 ILE 83 HD13 -0.07 0.03 -0.16 -0.04 0.88 0.64 2kc5A16 GLY 84 H 0.01 0.16 0.11 -0.55 8.43 8.16 2kc5A16 GLY 84 HA2 0.06 0.07 0.54 -0.51 4.01 4.17 2kc5A16 GLY 84 HA3 0.03 0.00 0.26 -0.51 4.01 3.79 2kc5A16 LEU 85 H 0.12 0.62 0.29 -0.55 8.37 8.86 2kc5A16 LEU 85 HA 0.04 0.10 0.83 -0.75 4.35 4.56 2kc5A16 LEU 85 HB2 -0.03 -0.01 -0.10 -0.04 1.64 1.46 2kc5A16 LEU 85 HB3 0.12 0.09 0.10 -0.04 1.64 1.92 2kc5A16 LEU 85 HG 0.09 0.09 -0.32 -0.04 1.64 1.46 2kc5A16 LEU 85 HD13 0.04 -0.03 -0.00 -0.04 0.93 0.89 2kc5A16 LEU 85 HD23 -0.46 -0.01 -0.12 -0.04 0.89 0.25 2kc5A16 GLN 86 H 0.06 0.17 0.12 -0.55 8.47 8.28 2kc5A16 GLN 86 HA 0.09 0.05 0.79 -0.75 4.36 4.54 2kc5A16 GLN 86 HB2 0.04 -0.02 0.07 -0.04 2.15 2.20 2kc5A16 GLN 86 HB3 0.05 0.01 0.06 -0.04 2.02 2.11 2kc5A16 GLN 86 HG2 0.04 -0.03 0.01 -0.04 2.40 2.38 2kc5A16 GLN 86 HG3 0.03 -0.01 -0.03 -0.04 2.39 2.34 2kc5A16 GLN 86 HE21 0.07 -0.11 -0.00 -0.04 6.97 6.88 2kc5A16 GLN 86 HE22 0.08 0.32 -0.10 -0.04 7.69 7.95 2kc5A16 LEU 87 H 0.14 0.28 0.01 -0.55 8.37 8.26 2kc5A16 LEU 87 HA 0.34 0.18 0.65 -0.75 4.35 4.78 2kc5A16 LEU 87 HB2 0.18 -0.03 0.01 -0.04 1.64 1.76 2kc5A16 LEU 87 HB3 0.11 0.26 0.17 -0.04 1.64 2.14 2kc5A16 LEU 87 HG 0.19 0.06 -0.39 -0.04 1.64 1.46 2kc5A16 LEU 87 HD13 0.20 -0.00 -0.11 -0.04 0.93 0.99 2kc5A16 LEU 87 HD23 -0.23 -0.00 -0.05 -0.04 0.89 0.57 2kc5A16 PRO 88 HA 0.09 0.03 0.35 -0.51 4.44 4.39 2kc5A16 PRO 88 HB2 0.11 0.04 -0.21 -0.04 2.28 2.19 2kc5A16 PRO 88 HB3 0.08 0.02 0.01 -0.04 2.02 2.08 2kc5A16 PRO 88 HG2 0.16 0.19 0.16 -0.04 2.03 2.50 2kc5A16 PRO 88 HG3 0.12 -0.07 0.04 -0.04 2.03 2.08 2kc5A16 PRO 88 HD2 0.26 0.40 0.19 -0.04 3.68 4.49 2kc5A16 PRO 88 HD3 0.32 0.04 0.18 -0.04 3.65 4.15 2kc5A16 TYR 89 H 0.22 0.17 -0.32 -0.55 8.29 7.80 2kc5A16 TYR 89 HA 0.02 0.06 0.46 -0.75 4.56 4.34 2kc5A16 TYR 89 HB2 0.02 0.01 0.07 -0.04 3.06 3.12 2kc5A16 TYR 89 HB3 0.04 0.07 -0.02 -0.04 2.98 3.02 2kc5A16 TYR 89 HD2 0.00 0.06 -0.21 -0.04 7.15 6.96 2kc5A16 TYR 89 HE2 -0.02 -0.03 -0.04 -0.04 6.85 6.72 2kc5A16 GLY 90 H 0.16 0.33 -0.36 -0.55 8.43 8.02 2kc5A16 GLY 90 HA2 0.05 -0.04 0.32 -0.51 4.01 3.84 2kc5A16 GLY 90 HA3 0.06 0.12 0.46 -0.51 4.01 4.14 2kc5A16 THR 91 H 0.06 0.08 0.15 -0.55 8.28 8.03 2kc5A16 THR 91 HA 0.11 0.13 0.86 -0.75 4.39 4.73 2kc5A16 THR 91 HB 0.05 -0.02 0.11 -0.04 4.32 4.42 2kc5A16 THR 91 HG23 0.05 -0.02 -0.21 -0.04 1.22 1.01 2kc5A16 MET 92 H 0.14 0.69 0.38 -0.55 8.47 9.13 2kc5A16 MET 92 HA 0.06 0.07 0.76 -0.75 4.52 4.65 2kc5A16 MET 92 HB2 0.18 0.00 -0.02 -0.04 2.15 2.27 2kc5A16 MET 92 HB3 -0.04 0.04 -0.08 -0.04 2.03 1.90 2kc5A16 MET 92 HG2 0.09 0.02 -0.11 -0.04 2.63 2.59 2kc5A16 MET 92 HG3 0.20 0.11 -0.49 -0.04 2.56 2.34 2kc5A16 MET 92 HE3 -0.21 -0.01 -0.08 -0.04 2.10 1.75 2kc5A16 THR 93 H 0.01 0.15 0.12 -0.55 8.28 8.01 2kc5A16 THR 93 HA 0.10 0.23 0.85 -0.75 4.39 4.81 2kc5A16 THR 93 HB 0.01 -0.01 -0.18 -0.04 4.32 4.10 2kc5A16 THR 93 HG23 0.03 -0.01 -0.25 -0.04 1.22 0.94 2kc5A16 PHE 94 H 0.23 0.69 0.32 -0.55 8.34 9.02 2kc5A16 PHE 94 HA -0.08 0.23 0.86 -0.75 4.62 4.87 2kc5A16 PHE 94 HB2 -0.05 0.01 0.08 -0.04 3.15 3.16 2kc5A16 PHE 94 HB3 -0.10 -0.05 -0.10 -0.04 3.06 2.76 2kc5A16 PHE 94 HD2 -0.12 0.00 -0.41 -0.04 7.28 6.71 2kc5A16 PHE 94 HE2 -0.13 -0.01 -0.32 -0.04 7.38 6.88 2kc5A16 PHE 94 HZ -0.16 -0.00 -0.11 -0.04 7.32 7.00 2kc5A16 THR 95 H -0.11 0.55 0.31 -0.55 8.28 8.49 2kc5A16 THR 95 HA 0.01 0.20 0.77 -0.75 4.39 4.61 2kc5A16 THR 95 HB -0.06 -0.06 0.04 -0.04 4.32 4.20 2kc5A16 THR 95 HG23 0.01 0.04 -0.14 -0.04 1.22 1.09 2kc5A16 VAL 96 H 0.03 0.74 0.30 -0.55 8.24 8.76 2kc5A16 VAL 96 HA 0.05 0.22 0.91 -0.75 4.13 4.55 2kc5A16 VAL 96 HB 0.06 -0.12 0.27 -0.04 2.12 2.29 2kc5A16 VAL 96 HG13 0.12 -0.01 -0.15 -0.04 0.97 0.89 2kc5A16 VAL 96 HG23 0.06 0.01 -0.05 -0.04 0.95 0.93 2kc5A16 GLY 97 H 0.09 0.78 0.40 -0.55 8.43 9.15 2kc5A16 GLY 97 HA2 0.14 0.08 0.79 -0.51 4.01 4.51 2kc5A16 GLY 97 HA3 0.27 0.02 0.22 -0.51 4.01 4.00 2kc5A16 GLU 98 H 0.16 0.22 -0.04 -0.55 8.60 8.39 2kc5A16 GLU 98 HA 0.12 0.19 0.70 -0.75 4.29 4.55 2kc5A16 GLU 98 HB2 0.10 0.02 -0.13 -0.04 2.09 2.04 2kc5A16 GLU 98 HB3 0.07 -0.02 0.08 -0.04 1.99 2.08 2kc5A16 GLU 98 HG2 0.04 0.00 -0.23 -0.04 2.34 2.10 2kc5A16 GLU 98 HG3 0.07 -0.00 -0.18 -0.04 2.34 2.18 2kc5A16 LEU 99 H -0.10 0.54 0.01 -0.55 8.37 8.28 2kc5A16 LEU 99 HA -0.08 0.02 0.40 -0.75 4.35 3.94 2kc5A16 LEU 99 HB2 -0.83 -0.00 -0.02 -0.04 1.64 0.75 2kc5A16 LEU 99 HB3 -0.41 -0.05 0.06 -0.04 1.64 1.21 2kc5A16 LEU 99 HG -0.28 0.14 -0.25 -0.04 1.64 1.21 2kc5A16 LEU 99 HD13 -0.51 -0.03 -0.04 -0.04 0.93 0.31 2kc5A16 LEU 99 HD23 -0.26 0.00 -0.06 -0.04 0.89 0.53 2kc5A16 ASP 100 H -0.09 0.12 0.15 -0.55 8.40 8.03 2kc5A16 ASP 100 HA -0.04 0.04 0.30 -0.75 4.63 4.17 2kc5A16 ASP 100 HB2 -0.04 0.04 0.12 -0.04 2.71 2.79 2kc5A16 ASP 100 HB3 -0.08 -0.01 0.13 -0.04 2.70 2.69 2kc5A16 GLY 101 H -0.03 0.14 0.13 -0.55 8.43 8.12 2kc5A16 GLY 101 HA2 -0.03 0.01 0.33 -0.51 4.01 3.81 2kc5A16 GLY 101 HA3 -0.04 0.07 0.48 -0.51 4.01 4.00 2kc5A16 VAL 102 H -0.06 0.41 -0.44 -0.55 8.24 7.60 2kc5A16 VAL 102 HA -0.02 0.12 0.71 -0.75 4.13 4.18 2kc5A16 VAL 102 HB -0.14 -0.02 0.04 -0.04 2.12 1.96 2kc5A16 VAL 102 HG13 -0.02 -0.01 -0.04 -0.04 0.97 0.86 2kc5A16 VAL 102 HG23 -0.09 0.04 -0.42 -0.04 0.95 0.44 2kc5A16 SER 103 H -0.05 0.19 0.14 -0.55 8.46 8.20 2kc5A16 SER 103 HA 0.06 0.14 0.71 -0.75 4.49 4.64 2kc5A16 SER 103 HB2 0.22 0.07 -0.04 -0.04 3.95 4.16 2kc5A16 SER 103 HB3 0.20 -0.02 0.15 -0.04 3.93 4.22 2kc5A16 GLN 104 H 0.14 0.13 0.19 -0.55 8.47 8.39 2kc5A16 GLN 104 HA 0.18 0.19 0.95 -0.75 4.36 4.93 2kc5A16 GLN 104 HB2 0.18 -0.03 0.14 -0.04 2.15 2.41 2kc5A16 GLN 104 HB3 0.19 0.08 0.08 -0.04 2.02 2.32 2kc5A16 GLN 104 HG2 0.12 0.01 0.02 -0.04 2.40 2.52 2kc5A16 GLN 104 HG3 0.11 -0.07 0.07 -0.04 2.39 2.46 2kc5A16 GLN 104 HE21 0.08 -0.10 -0.05 -0.04 6.97 6.86 2kc5A16 GLN 104 HE22 0.08 0.49 0.02 -0.04 7.69 8.24 2kc5A16 TYR 105 H 0.38 0.63 0.40 -0.55 8.29 9.15 2kc5A16 TYR 105 HA -0.09 0.12 0.63 -0.75 4.56 4.46 2kc5A16 TYR 105 HB2 -0.55 0.11 0.18 -0.04 3.06 2.76 2kc5A16 TYR 105 HB3 0.11 0.02 -0.21 -0.04 2.98 2.86 2kc5A16 TYR 105 HD2 -0.04 0.03 -0.09 -0.04 7.15 7.01 2kc5A16 TYR 105 HE2 0.15 -0.06 -0.17 -0.04 6.85 6.73 2kc5A16 LEU 106 H -0.34 0.70 0.40 -0.55 8.37 8.58 2kc5A16 LEU 106 HA -0.10 0.29 0.98 -0.75 4.35 4.76 2kc5A16 LEU 106 HB2 -0.11 0.02 0.03 -0.04 1.64 1.55 2kc5A16 LEU 106 HB3 0.07 -0.00 -0.12 -0.04 1.64 1.55 2kc5A16 LEU 106 HG 0.08 0.07 -0.24 -0.04 1.64 1.51 2kc5A16 LEU 106 HD13 0.23 0.00 -0.27 -0.04 0.93 0.86 2kc5A16 LEU 106 HD23 0.06 -0.00 -0.13 -0.04 0.89 0.78 2kc5A16 SER 107 H -0.17 0.72 0.30 -0.55 8.46 8.76 2kc5A16 SER 107 HA -0.23 0.28 0.90 -0.75 4.49 4.69 2kc5A16 SER 107 HB2 -0.27 -0.01 -0.02 -0.04 3.95 3.61 2kc5A16 SER 107 HB3 -0.81 -0.01 -0.17 -0.04 3.93 2.91 2kc5A16 CYS 108 H -0.37 0.71 0.21 -0.55 8.50 8.50 2kc5A16 CYS 108 HA -0.44 0.06 0.64 -0.75 4.58 4.08 2kc5A16 CYS 108 HB2 -2.28 0.00 -0.12 -0.04 2.97 0.54 2kc5A16 CYS 108 HB3 -1.17 -0.07 0.06 -0.04 2.97 1.76 2kc5A16 SER 109 H -0.22 0.14 0.11 -0.55 8.46 7.94 2kc5A16 SER 109 HA -0.20 0.02 0.68 -0.75 4.49 4.23 2kc5A16 SER 109 HB2 -0.11 0.03 0.08 -0.04 3.95 3.91 2kc5A16 SER 109 HB3 -0.12 0.04 -0.00 -0.04 3.93 3.81 2kc5A16 LEU 110 H -0.18 0.55 0.59 -0.55 8.37 8.79 2kc5A16 LEU 110 HA -0.17 0.14 0.76 -0.75 4.35 4.31 2kc5A16 LEU 110 HB2 -0.14 0.05 0.14 -0.04 1.64 1.66 2kc5A16 LEU 110 HB3 -0.14 -0.01 0.05 -0.04 1.64 1.50 2kc5A16 LEU 110 HG -0.21 -0.09 0.10 -0.04 1.64 1.39 2kc5A16 LEU 110 HD13 -0.12 -0.01 -0.09 -0.04 0.93 0.67 2kc5A16 LEU 110 HD23 -0.38 0.02 -0.03 -0.04 0.89 0.46 2kc5A16 MET 111 H -0.12 0.46 0.40 -0.55 8.47 8.67 2kc5A16 MET 111 HA -0.04 0.10 0.31 -0.75 4.52 4.13 2kc5A16 MET 111 HB2 -0.03 -0.05 0.02 -0.04 2.15 2.05 2kc5A16 MET 111 HB3 -0.02 0.10 0.17 -0.04 2.03 2.25 2kc5A16 MET 111 HG2 -0.01 0.01 -0.10 -0.04 2.63 2.48 2kc5A16 MET 111 HG3 -0.03 0.06 -0.51 -0.04 2.56 2.05 2kc5A16 MET 111 HE3 -0.04 0.01 -0.08 -0.04 2.10 1.96 2kc5A16 SER 112 H -0.03 0.15 0.02 -0.55 8.46 8.06 2kc5A16 SER 112 HA -0.08 0.12 0.93 -0.75 4.49 4.71 2kc5A16 SER 112 HB2 0.01 -0.05 0.17 -0.04 3.95 4.05 2kc5A16 SER 112 HB3 0.04 0.18 0.17 -0.04 3.93 4.28 2kc5A16 PRO 113 HA 0.00 0.01 0.39 -0.51 4.44 4.33 2kc5A16 PRO 113 HB2 -0.00 0.02 -0.17 -0.04 2.28 2.09 2kc5A16 PRO 113 HB3 -0.01 -0.02 -0.05 -0.04 2.02 1.91 2kc5A16 PRO 113 HG2 -0.07 0.12 -0.18 -0.04 2.03 1.86 2kc5A16 PRO 113 HG3 -0.06 0.01 -0.12 -0.04 2.03 1.82 2kc5A16 PRO 113 HD2 -0.12 0.03 -0.15 -0.04 3.68 3.41 2kc5A16 PRO 113 HD3 -0.06 0.00 -0.40 -0.04 3.65 3.15 2kc5A16 LEU 114 H 0.03 0.15 0.04 -0.55 8.37 8.04 2kc5A16 LEU 114 HA 0.08 0.20 0.45 -0.75 4.35 4.33 2kc5A16 LEU 114 HB2 0.07 0.14 -0.00 -0.04 1.64 1.81 2kc5A16 LEU 114 HB3 0.05 -0.07 0.11 -0.04 1.64 1.69 2kc5A16 LEU 114 HG 0.09 0.11 0.04 -0.04 1.64 1.85 2kc5A16 LEU 114 HD13 0.07 -0.03 0.00 -0.04 0.93 0.92 2kc5A16 LEU 114 HD23 0.04 -0.05 -0.17 -0.04 0.89 0.67 2kc5A16 SER 115 H 0.10 0.38 0.06 -0.55 8.46 8.46 2kc5A16 SER 115 HA 0.05 0.10 0.68 -0.75 4.49 4.56 2kc5A16 SER 115 HB2 0.08 0.03 -0.22 -0.04 3.95 3.80 2kc5A16 SER 115 HB3 0.06 -0.07 -0.04 -0.04 3.93 3.84 2kc5A16 HIS 116 H 0.09 0.13 0.12 -0.55 8.41 8.20 2kc5A16 HIS 116 HA -0.25 0.22 0.75 -0.75 4.63 4.60 2kc5A16 HIS 116 HB2 -0.22 0.03 0.11 -0.04 3.26 3.15 2kc5A16 HIS 116 HB3 -0.08 -0.04 0.09 -0.04 3.20 3.13 2kc5A16 HIS 116 HD2 0.03 -0.05 -0.06 -0.04 6.97 6.84 2kc5A16 HIS 116 HE1 -0.13 0.14 -0.27 -0.04 7.75 7.45 2kc5A16 SER 117 H 0.12 0.01 -0.08 -0.55 8.46 7.96 2kc5A16 SER 117 HA 0.12 0.15 0.64 -0.75 4.49 4.65 2kc5A16 SER 117 HB2 0.06 -0.01 0.17 -0.04 3.95 4.12 2kc5A16 SER 117 HB3 0.06 0.02 0.12 -0.04 3.93 4.09 2kc5A16 MET 118 H 0.15 0.68 -0.21 -0.55 8.47 8.55 2kc5A16 MET 118 HA 0.04 0.02 0.55 -0.75 4.52 4.39 2kc5A16 MET 118 HB2 0.14 0.02 -0.46 -0.04 2.15 1.81 2kc5A16 MET 118 HB3 0.14 0.07 -0.13 -0.04 2.03 2.07 2kc5A16 MET 118 HG2 0.04 0.04 -0.00 -0.04 2.63 2.67 2kc5A16 MET 118 HG3 0.07 0.03 -0.11 -0.04 2.56 2.50 2kc5A16 MET 118 HE3 0.00 0.03 -0.18 -0.04 2.10 1.91 2kc5A16 SER 119 H -0.02 0.11 0.19 -0.55 8.46 8.20 2kc5A16 SER 119 HA -0.12 0.47 0.90 -0.75 4.49 4.99 2kc5A16 SER 119 HB2 -0.05 -0.02 0.16 -0.04 3.95 4.00 2kc5A16 SER 119 HB3 -0.02 0.19 -0.27 -0.04 3.93 3.79 2kc5A16 ILE 120 H -0.09 0.31 0.26 -0.55 8.25 8.17 2kc5A16 ILE 120 HA -0.11 0.10 0.59 -0.75 4.18 4.01 2kc5A16 ILE 120 HB -0.10 -0.01 0.08 -0.04 1.89 1.82 2kc5A16 ILE 120 HG12 -0.05 0.04 0.04 -0.04 1.49 1.48 2kc5A16 ILE 120 HG13 -0.07 0.10 0.16 -0.04 1.21 1.36 2kc5A16 ILE 120 HG23 -0.09 0.06 -0.01 -0.04 0.93 0.84 2kc5A16 ILE 120 HD13 -0.06 -0.06 0.01 -0.04 0.88 0.73 2kc5A16 GLU 121 H -0.06 0.05 -0.26 -0.55 8.60 7.78 2kc5A16 GLU 121 HA -0.08 0.16 0.51 -0.75 4.29 4.13 2kc5A16 GLU 121 HB2 -0.04 -0.03 0.12 -0.04 2.09 2.09 2kc5A16 GLU 121 HB3 -0.04 0.07 0.01 -0.04 1.99 1.99 2kc5A16 GLU 121 HG2 -0.05 0.04 0.02 -0.04 2.34 2.31 2kc5A16 GLU 121 HG3 -0.05 -0.01 -0.03 -0.04 2.34 2.21 2kc5A16 GLU 122 H -0.04 0.06 -0.05 -0.55 8.60 8.03 2kc5A16 GLU 122 HA -0.03 0.06 0.37 -0.75 4.29 3.94 2kc5A16 GLU 122 HB2 -0.02 -0.08 0.14 -0.04 2.09 2.09 2kc5A16 GLU 122 HB3 -0.01 0.08 0.05 -0.04 1.99 2.07 2kc5A16 GLU 122 HG2 -0.01 -0.08 0.02 -0.04 2.34 2.23 2kc5A16 GLU 122 HG3 -0.00 0.11 0.01 -0.04 2.34 2.41 2kc5A16 GLY 123 H -0.06 0.46 -0.25 -0.55 8.43 8.04 2kc5A16 GLY 123 HA2 -0.02 0.08 0.37 -0.51 4.01 3.93 2kc5A16 GLY 123 HA3 -0.05 0.12 0.26 -0.51 4.01 3.83 2kc5A16 GLN 124 H -0.15 0.41 -0.23 -0.55 8.47 7.95 2kc5A16 GLN 124 HA -0.31 0.01 0.33 -0.75 4.36 3.64 2kc5A16 GLN 124 HB2 -0.21 0.11 0.23 -0.04 2.15 2.24 2kc5A16 GLN 124 HB3 -0.29 -0.04 0.04 -0.04 2.02 1.69 2kc5A16 GLN 124 HG2 -1.37 -0.06 0.02 -0.04 2.40 0.95 2kc5A16 GLN 124 HG3 -0.48 0.04 0.09 -0.04 2.39 2.00 2kc5A16 GLN 124 HE21 -0.18 0.45 0.04 -0.04 6.97 7.24 2kc5A16 GLN 124 HE22 -0.14 -0.07 -0.02 -0.04 7.69 7.41 2kc5A16 ARG 125 H -0.07 0.67 -0.06 -0.55 8.46 8.45 2kc5A16 ARG 125 HA -0.03 -0.00 0.33 -0.75 4.34 3.89 2kc5A16 ARG 125 HB2 -0.03 0.03 0.08 -0.04 1.90 1.93 2kc5A16 ARG 125 HB3 -0.02 -0.03 -0.04 -0.04 1.80 1.67 2kc5A16 ARG 125 HG2 -0.03 -0.03 0.01 -0.04 1.67 1.58 2kc5A16 ARG 125 HG3 -0.05 0.07 0.06 -0.04 1.67 1.71 2kc5A16 ARG 125 HD2 -0.03 -0.06 -0.24 -0.04 3.22 2.86 2kc5A16 ARG 125 HD3 -0.02 0.00 -0.07 -0.04 3.22 3.10 2kc5A16 LEU 126 H -0.02 0.64 -0.24 -0.55 8.37 8.20 2kc5A16 LEU 126 HA -0.02 -0.00 0.36 -0.75 4.35 3.94 2kc5A16 LEU 126 HB2 -0.01 0.04 0.11 -0.04 1.64 1.73 2kc5A16 LEU 126 HB3 -0.01 0.08 0.07 -0.04 1.64 1.74 2kc5A16 LEU 126 HG -0.02 -0.03 -0.04 -0.04 1.64 1.51 2kc5A16 LEU 126 HD13 -0.01 -0.02 -0.02 -0.04 0.93 0.84 2kc5A16 LEU 126 HD23 -0.02 0.00 -0.06 -0.04 0.89 0.77 2kc5A16 THR 127 H 0.05 0.52 -0.21 -0.55 8.28 8.09 2kc5A16 THR 127 HA 0.01 0.07 0.45 -0.75 4.39 4.16 2kc5A16 THR 127 HB 0.28 0.01 0.00 -0.04 4.32 4.57 2kc5A16 THR 127 HG23 0.00 -0.02 -0.22 -0.04 1.22 0.94 2kc5A16 ASP 128 H 0.05 0.52 -0.15 -0.55 8.40 8.27 2kc5A16 ASP 128 HA -0.08 0.01 0.41 -0.75 4.63 4.22 2kc5A16 ASP 128 HB2 0.04 -0.00 0.08 -0.04 2.71 2.79 2kc5A16 ASP 128 HB3 -0.01 0.14 0.16 -0.04 2.70 2.94 2kc5A16 ASP 129 H -0.03 0.75 0.02 -0.55 8.40 8.59 2kc5A16 ASP 129 HA -0.05 -0.01 0.42 -0.75 4.63 4.22 2kc5A16 ASP 129 HB2 -0.03 0.02 0.08 -0.04 2.71 2.74 2kc5A16 ASP 129 HB3 -0.02 0.05 0.12 -0.04 2.70 2.81 2kc5A16 CYS 130 H -0.05 0.48 -0.46 -0.55 8.50 7.92 2kc5A16 CYS 130 HA -0.05 0.01 0.25 -0.75 4.58 4.04 2kc5A16 CYS 130 HB2 -0.04 0.12 0.15 -0.04 2.97 3.16 2kc5A16 CYS 130 HB3 -0.06 -0.07 -0.02 -0.04 2.97 2.79 2kc5A16 ALA 131 H -0.19 0.34 -0.37 -0.55 8.40 7.63 2kc5A16 ALA 131 HA -0.41 0.03 0.41 -0.75 4.34 3.63 2kc5A16 ALA 131 HB3 -1.35 0.02 0.05 -0.04 1.41 0.09 2kc5A16 ARG 132 H -0.22 0.52 -0.04 -0.55 8.46 8.17 2kc5A16 ARG 132 HA -0.11 -0.03 0.30 -0.75 4.34 3.75 2kc5A16 ARG 132 HB2 -0.04 0.06 -0.05 -0.04 1.90 1.83 2kc5A16 ARG 132 HB3 -0.05 -0.04 0.05 -0.04 1.80 1.71 2kc5A16 ARG 132 HG2 -0.09 0.13 0.16 -0.04 1.67 1.83 2kc5A16 ARG 132 HG3 -0.05 -0.04 -0.02 -0.04 1.67 1.51 2kc5A16 ARG 132 HD2 -0.19 -0.06 0.03 -0.04 3.22 2.96 2kc5A16 ARG 132 HD3 -0.10 -0.05 -0.13 -0.04 3.22 2.90 2kc5A16 MET 133 H -0.06 0.65 -0.15 -0.55 8.47 8.37 2kc5A16 MET 133 HA 0.04 0.00 0.39 -0.75 4.52 4.21 2kc5A16 MET 133 HB2 0.02 0.01 0.05 -0.04 2.15 2.19 2kc5A16 MET 133 HB3 -0.01 0.11 0.15 -0.04 2.03 2.24 2kc5A16 MET 133 HG2 0.26 0.01 -0.21 -0.04 2.63 2.66 2kc5A16 MET 133 HG3 0.15 -0.01 -0.00 -0.04 2.56 2.66 2kc5A16 MET 133 HE3 -0.14 0.02 0.01 -0.04 2.10 1.94 2kc5A16 ILE 134 H -0.04 0.57 -0.11 -0.55 8.25 8.11 2kc5A16 ILE 134 HA 0.09 0.04 0.45 -0.75 4.18 4.01 2kc5A16 ILE 134 HB -0.10 -0.06 0.09 -0.04 1.89 1.78 2kc5A16 ILE 134 HG12 -0.02 0.23 0.21 -0.04 1.49 1.87 2kc5A16 ILE 134 HG13 -0.06 -0.05 -0.10 -0.04 1.21 0.96 2kc5A16 ILE 134 HG23 -0.30 0.03 0.01 -0.04 0.93 0.63 2kc5A16 ILE 134 HD13 0.08 -0.03 0.01 -0.04 0.88 0.91 2kc5A16 LEU 135 H -0.03 0.49 -0.19 -0.55 8.37 8.10 2kc5A16 LEU 135 HA 0.01 -0.01 0.50 -0.75 4.35 4.09 2kc5A16 LEU 135 HB2 0.01 0.06 0.18 -0.04 1.64 1.85 2kc5A16 LEU 135 HB3 0.14 -0.06 -0.04 -0.04 1.64 1.63 2kc5A16 LEU 135 HG 0.07 0.15 -0.04 -0.04 1.64 1.78 2kc5A16 LEU 135 HD13 0.05 -0.04 -0.15 -0.04 0.93 0.74 2kc5A16 LEU 135 HD23 0.31 -0.02 -0.04 -0.04 0.89 1.10 2kc5A16 SER 136 H 0.05 0.57 0.08 -0.55 8.46 8.62 2kc5A16 SER 136 HA 0.11 0.14 0.76 -0.75 4.49 4.74 2kc5A16 SER 136 HB2 0.05 0.00 -0.05 -0.04 3.95 3.91 2kc5A16 SER 136 HB3 0.06 -0.02 0.08 -0.04 3.93 4.01 2kc5A16 LEU 137 H 0.07 0.28 0.03 -0.55 8.37 8.21 2kc5A16 LEU 137 HA 0.05 0.05 0.42 -0.75 4.35 4.12 2kc5A16 LEU 137 HB2 0.07 -0.03 -0.25 -0.04 1.64 1.40 2kc5A16 LEU 137 HB3 0.03 0.01 -0.03 -0.04 1.64 1.61 2kc5A16 LEU 137 HG 0.00 -0.02 0.04 -0.04 1.64 1.62 2kc5A16 LEU 137 HD13 0.08 -0.03 0.03 -0.04 0.93 0.98 2kc5A16 LEU 137 HD23 -0.06 0.01 -0.00 -0.04 0.89 0.79 2kc5A16 PRO 138 HA 0.01 0.10 0.41 -0.51 4.44 4.46 2kc5A16 PRO 138 HB2 0.00 0.04 -0.10 -0.04 2.28 2.18 2kc5A16 PRO 138 HB3 0.01 0.01 -0.01 -0.04 2.02 1.99 2kc5A16 PRO 138 HG2 -0.00 -0.01 -0.16 -0.04 2.03 1.81 2kc5A16 PRO 138 HG3 -0.00 -0.03 -0.10 -0.04 2.03 1.85 2kc5A16 PRO 138 HD2 0.02 0.06 -0.20 -0.04 3.68 3.51 2kc5A16 PRO 138 HD3 0.02 0.05 -0.24 -0.04 3.65 3.44 2kc5A16 VAL 139 H 0.00 0.20 0.16 -0.55 8.24 8.05 2kc5A16 VAL 139 HA -0.00 0.11 0.74 -0.75 4.13 4.23 2kc5A16 VAL 139 HB -0.00 -0.01 0.04 -0.04 2.12 2.11 2kc5A16 VAL 139 HG13 -0.00 0.02 0.03 -0.04 0.97 0.97 2kc5A16 VAL 139 HG23 -0.00 0.04 -0.13 -0.04 0.95 0.82 2kc5A16 THR 140 H -0.00 0.10 0.08 -0.55 8.28 7.91 2kc5A16 THR 140 HA -0.00 0.02 0.31 -0.75 4.39 3.96 2kc5A16 THR 140 HB -0.00 0.00 0.07 -0.04 4.32 4.35 2kc5A16 THR 140 HG23 -0.00 -0.00 -0.09 -0.04 1.22 1.08 2kc5A16 ASN 141 H -0.00 0.18 0.12 -0.55 8.53 8.28 2kc5A16 ASN 141 HA -0.00 0.12 0.61 -0.75 4.76 4.73 2kc5A16 ASN 141 HB2 -0.00 0.07 -0.06 -0.04 2.88 2.85 2kc5A16 ASN 141 HB3 -0.00 -0.04 0.09 -0.04 2.79 2.79 2kc5A16 ASN 141 HD21 -0.00 -0.08 -0.06 -0.04 7.03 6.85 2kc5A16 ASN 141 HD22 -0.00 -0.02 -0.03 -0.04 7.74 7.65 2kc5A16 PRO 142 HA -0.01 0.03 0.47 -0.51 4.44 4.43 2kc5A16 PRO 142 HB2 -0.00 0.02 -0.02 -0.04 2.28 2.23 2kc5A16 PRO 142 HB3 -0.00 0.03 0.07 -0.04 2.02 2.07 2kc5A16 PRO 142 HG2 -0.00 0.04 0.04 -0.04 2.03 2.06 2kc5A16 PRO 142 HG3 -0.00 0.02 0.02 -0.04 2.03 2.03 2kc5A16 PRO 142 HD2 -0.00 0.12 0.17 -0.04 3.68 3.93 2kc5A16 PRO 142 HD3 -0.00 0.13 0.05 -0.04 3.65 3.79 2kc5A16 ASP 143 H -0.01 0.21 0.21 -0.55 8.40 8.26 2kc5A16 ASP 143 HA -0.01 0.14 0.77 -0.75 4.63 4.78 2kc5A16 ASP 143 HB2 -0.01 0.12 -0.14 -0.04 2.71 2.64 2kc5A16 ASP 143 HB3 -0.01 -0.04 0.03 -0.04 2.70 2.63 2kc5A16 VAL 144 H -0.02 0.33 0.13 -0.55 8.24 8.14 2kc5A16 VAL 144 HA -0.04 0.15 0.59 -0.75 4.13 4.08 2kc5A16 VAL 144 HB -0.01 0.09 -0.19 -0.04 2.12 1.96 2kc5A16 VAL 144 HG13 0.00 -0.02 -0.23 -0.04 0.97 0.68 2kc5A16 VAL 144 HG23 -0.03 -0.04 -0.07 -0.04 0.95 0.78 2kc5A16 PRO 145 HA -0.10 0.09 0.43 -0.51 4.44 4.35 2kc5A16 PRO 145 HB2 -0.43 0.04 0.00 -0.04 2.28 1.85 2kc5A16 PRO 145 HB3 -0.16 0.03 0.11 -0.04 2.02 1.95 2kc5A16 PRO 145 HG2 -0.50 0.03 0.12 -0.04 2.03 1.63 2kc5A16 PRO 145 HG3 -0.21 0.05 0.08 -0.04 2.03 1.91 2kc5A16 PRO 145 HD2 -0.11 0.13 0.22 -0.04 3.68 3.88 2kc5A16 PRO 145 HD3 -0.10 0.14 0.11 -0.04 3.65 3.76 2kc5A16 HIS 146 H -0.26 0.22 -0.16 -0.55 8.41 7.67 2kc5A16 HIS 146 HA -0.00 0.09 0.46 -0.75 4.63 4.43 2kc5A16 HIS 146 HB2 -0.00 -0.07 -0.00 -0.04 3.26 3.15 2kc5A16 HIS 146 HB3 -0.00 0.13 0.05 -0.04 3.20 3.34 2kc5A16 HIS 146 HD2 -0.00 0.05 -0.10 -0.04 6.97 6.87 2kc5A16 HIS 146 HE1 -0.00 0.02 -0.01 -0.04 7.75 7.71 2kc5A16 ALA 147 H 0.07 0.17 0.07 -0.55 8.40 8.16 2kc5A16 ALA 147 HA 0.05 0.10 0.55 -0.75 4.34 4.29 2kc5A16 ALA 147 HB3 0.02 0.02 0.07 -0.04 1.41 1.48 2kc5A16 GLY 148 H 0.05 -0.05 -0.05 -0.55 8.43 7.83 2kc5A16 GLY 148 HA2 -0.02 -0.00 0.28 -0.51 4.01 3.76 2kc5A16 GLY 148 HA3 -0.01 0.12 0.44 -0.51 4.01 4.05 2kc5A16 ARG 149 H -0.03 0.27 0.22 -0.55 8.46 8.37 2kc5A16 ARG 149 HA -0.02 0.18 0.45 -0.75 4.34 4.20 2kc5A16 ARG 149 HB2 -0.03 -0.05 -0.04 -0.04 1.90 1.73 2kc5A16 ARG 149 HB3 -0.03 0.02 -0.06 -0.04 1.80 1.68 2kc5A16 ARG 149 HG2 -0.01 -0.03 -0.40 -0.04 1.67 1.19 2kc5A16 ARG 149 HG3 -0.01 0.00 -0.08 -0.04 1.67 1.54 2kc5A16 ARG 149 HD2 -0.01 -0.04 0.02 -0.04 3.22 3.15 2kc5A16 ARG 149 HD3 -0.01 0.16 0.17 -0.04 3.22 3.50 2kc5A16 ARG 150 H -0.04 0.24 0.03 -0.55 8.46 8.13 2kc5A16 ARG 150 HA -0.07 0.13 0.70 -0.75 4.34 4.34 2kc5A16 ARG 150 HB2 -0.06 0.05 0.19 -0.04 1.90 2.04 2kc5A16 ARG 150 HB3 -0.08 -0.01 0.15 -0.04 1.80 1.82 2kc5A16 ARG 150 HG2 -0.04 0.03 -0.02 -0.04 1.67 1.60 2kc5A16 ARG 150 HG3 -0.03 -0.00 -0.01 -0.04 1.67 1.58 2kc5A16 ARG 150 HD2 -0.04 -0.00 0.02 -0.04 3.22 3.16 2kc5A16 ARG 150 HD3 -0.03 0.03 -0.01 -0.04 3.22 3.18 2kc5A16 ALA 151 H -0.09 0.49 -0.24 -0.55 8.40 8.02 2kc5A16 ALA 151 HA -0.13 0.10 0.15 -0.75 4.34 3.71 2kc5A16 ALA 151 HB3 -0.06 0.02 0.03 -0.04 1.41 1.35 2kc5A16 LEU 152 H -0.22 0.06 -0.26 -0.55 8.37 7.40 2kc5A16 LEU 152 HA -1.07 0.14 0.46 -0.75 4.35 3.12 2kc5A16 LEU 152 HB2 -0.12 0.02 0.12 -0.04 1.64 1.62 2kc5A16 LEU 152 HB3 -0.14 -0.03 0.05 -0.04 1.64 1.48 2kc5A16 LEU 152 HG -0.12 0.04 -0.20 -0.04 1.64 1.33 2kc5A16 LEU 152 HD13 -0.03 0.00 -0.01 -0.04 0.93 0.85 2kc5A16 LEU 152 HD23 -0.11 0.00 -0.09 -0.04 0.89 0.65 2kc5A16 LEU 153 H -0.34 0.46 -0.53 -0.55 8.37 7.42 2kc5A16 LEU 153 HA -0.14 0.08 0.60 -0.75 4.35 4.14 2kc5A16 LEU 153 HB2 -0.11 -0.08 0.06 -0.04 1.64 1.48 2kc5A16 LEU 153 HB3 -0.12 0.14 0.19 -0.04 1.64 1.82 2kc5A16 LEU 153 HG -0.04 0.00 0.01 -0.04 1.64 1.57 2kc5A16 LEU 153 HD13 -0.03 -0.01 -0.01 -0.04 0.93 0.84 2kc5A16 LEU 153 HD23 -0.04 -0.01 0.03 -0.04 0.89 0.83 2kc5A16 PHE 154 H -0.25 0.48 -0.17 -0.55 8.34 7.85 2kc5A16 PHE 154 HA -0.00 0.07 0.37 -0.75 4.62 4.30 2kc5A16 PHE 154 HB2 -0.00 0.03 0.09 -0.04 3.15 3.23 2kc5A16 PHE 154 HB3 -0.00 -0.01 0.04 -0.04 3.06 3.04 2kc5A16 PHE 154 HD2 -0.00 -0.00 0.03 -0.04 7.28 7.27 2kc5A16 PHE 154 HE2 -0.00 -0.04 0.02 -0.04 7.38 7.32 2kc5A16 PHE 154 HZ -0.00 -0.06 -0.03 -0.04 7.32 7.18 2kc5A16 GLY 155 H 0.10 0.01 -0.13 -0.55 8.43 7.87 2kc5A16 GLY 155 HA2 0.05 -0.01 0.23 -0.51 4.01 3.76 2kc5A16 GLY 155 HA3 0.05 0.07 0.49 -0.51 4.01 4.11 2kc5A16 ARG 156 H 0.03 0.02 0.09 -0.55 8.46 8.05 2kc5A16 ARG 156 HA 0.02 -0.05 0.41 -0.75 4.34 3.96 2kc5A16 ARG 156 HB2 0.03 0.05 -0.05 -0.04 1.90 1.88 2kc5A16 ARG 156 HB3 0.03 0.17 0.20 -0.04 1.80 2.15 2kc5A16 ARG 156 HG2 0.01 -0.00 -0.01 -0.04 1.67 1.63 2kc5A16 ARG 156 HG3 0.01 -0.05 0.10 -0.04 1.67 1.69 2kc5A16 ARG 156 HD2 0.01 0.02 0.00 -0.04 3.22 3.21 2kc5A16 ARG 156 HD3 0.00 0.03 -0.01 -0.04 3.22 3.20 2kc5A16 ARG 157 H 0.01 0.14 0.13 -0.55 8.46 8.19 2kc5A16 ARG 157 HA 0.01 0.06 0.33 -0.75 4.34 3.98 2kc5A16 ARG 157 HB2 0.01 0.18 0.01 -0.04 1.90 2.07 2kc5A16 ARG 157 HB3 0.01 -0.04 0.19 -0.04 1.80 1.92 2kc5A16 ARG 157 HG2 0.01 0.01 0.06 -0.04 1.67 1.70 2kc5A16 ARG 157 HG3 0.01 -0.03 -0.10 -0.04 1.67 1.51 2kc5A16 ARG 157 HD2 0.00 0.04 -0.05 -0.04 3.22 3.17 2kc5A16 ARG 157 HD3 0.00 -0.01 0.00 -0.04 3.22 3.18 2kc5A16 SER 158 H 0.02 -0.07 -0.31 -0.55 8.46 7.55 2kc5A16 SER 158 HA 0.02 0.25 0.19 -0.75 4.49 4.20 2kc5A16 SER 158 HB2 0.01 0.00 0.04 -0.04 3.95 3.96 2kc5A16 SER 158 HB3 0.01 0.08 0.03 -0.04 3.93 4.01 2kc5A16 GLY 159 H 0.01 0.54 0.11 -0.55 8.43 8.55 2kc5A16 GLY 159 HA2 0.01 -0.00 0.33 -0.51 4.01 3.83 2kc5A16 GLY 159 HA3 0.01 0.12 0.70 -0.51 4.01 4.33 2kc5A16 GLU 160 H 0.01 0.34 -0.39 -0.55 8.60 8.01 2kc5A16 GLU 160 HA 0.01 0.08 0.63 -0.75 4.29 4.26 2kc5A16 GLU 160 HB2 0.01 0.11 0.13 -0.04 2.09 2.30 2kc5A16 GLU 160 HB3 0.01 -0.03 0.03 -0.04 1.99 1.95 2kc5A16 GLU 160 HG2 0.01 0.00 -0.03 -0.04 2.34 2.28 2kc5A16 GLU 160 HG3 0.01 -0.02 0.01 -0.04 2.34 2.29 2kc5A16 ASN 161 H 0.02 0.58 0.08 -0.55 8.53 8.66 2kc5A16 ASN 161 HA 0.02 0.05 0.65 -0.75 4.76 4.73 2kc5A16 ASN 161 HB2 0.02 -0.02 0.02 -0.04 2.88 2.87 2kc5A16 ASN 161 HB3 0.03 0.04 -0.18 -0.04 2.79 2.64 2kc5A16 ASN 161 HD21 0.06 0.54 -0.16 -0.04 7.03 7.42 2kc5A16 ASN 161 HD22 0.11 -0.07 -0.05 -0.04 7.74 7.70 2kc5A16 ALA 162 H 0.03 0.13 -0.00 -0.55 8.40 8.01 2kc5A16 ALA 162 HA 0.02 0.10 0.34 -0.75 4.34 4.04 2kc5A16 ALA 162 HB3 0.01 0.04 -0.10 -0.04 1.41 1.33