============================================================================= 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 -10.830 -10.369 -19.242 -99.200 -91.000 PHE 20 1.000 -9.192 -11.800 -5.072 -99.200 -91.000 HIS 29 0.900 -10.020 -14.504 9.522 -99.200 -91.000 PHE 33 1.000 -4.118 -24.331 15.725 -99.200 -91.000 HIS 35 0.900 -8.172 -28.554 7.552 -99.200 -91.000 TYR 41 0.840 -13.954 -23.442 -6.839 -99.200 -91.000 PHE 45 1.000 -21.158 -20.262 -11.977 -99.200 -91.000 PHE 48 1.000 -26.877 -12.141 -15.677 -99.200 -91.000 TRP 52 1.040 -17.345 -14.259 -20.810 -99.200 -91.000 TRP6 52 1.020 -18.448 -16.153 -21.790 -99.200 -91.000 TRP 60 1.040 -8.694 -13.203 1.598 -99.200 -91.000 TRP6 60 1.020 -9.455 -11.013 0.982 -99.200 -91.000 PHE 67 1.000 -14.049 -12.360 -14.593 -99.200 -91.000 TRP 74 1.040 -17.521 -3.680 -21.406 -99.200 -91.000 TRP6 74 1.020 -18.115 -3.938 -19.094 -99.200 -91.000 TYR 89 0.840 -30.009 -11.162 -4.485 -99.200 -91.000 PHE 94 1.000 -21.587 -7.406 -9.331 -99.200 -91.000 TYR 105 0.840 -11.150 -8.260 -10.781 -99.200 -91.000 HIS 116 0.900 -20.094 -23.379 15.103 -99.200 -91.000 HIS 146 0.900 -31.276 -16.963 -37.120 -99.200 -91.000 PHE 154 1.000 -13.769 2.932 -41.326 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kc5A15 MET 1 HA 0.01 -0.10 0.20 -0.75 4.52 3.88 2kc5A15 MET 1 HB2 0.02 0.00 -0.00 -0.04 2.15 2.13 2kc5A15 MET 1 HB3 0.02 0.03 0.05 -0.04 2.03 2.09 2kc5A15 MET 1 HG2 0.01 -0.03 0.05 -0.04 2.63 2.62 2kc5A15 MET 1 HG3 0.01 -0.02 0.04 -0.04 2.56 2.55 2kc5A15 MET 1 HE3 0.01 -0.01 0.01 -0.04 2.10 2.07 2kc5A15 THR 2 H 0.02 0.03 0.11 -0.55 8.28 7.89 2kc5A15 THR 2 HA 0.02 0.10 0.58 -0.75 4.39 4.33 2kc5A15 THR 2 HB 0.02 -0.04 0.09 -0.04 4.32 4.35 2kc5A15 THR 2 HG23 0.01 0.01 0.02 -0.04 1.22 1.22 2kc5A15 GLU 3 H 0.03 0.13 0.08 -0.55 8.60 8.29 2kc5A15 GLU 3 HA 0.04 0.17 0.72 -0.75 4.29 4.46 2kc5A15 GLU 3 HB2 0.03 0.12 -0.18 -0.04 2.09 2.02 2kc5A15 GLU 3 HB3 0.03 -0.01 0.13 -0.04 1.99 2.09 2kc5A15 GLU 3 HG2 0.03 -0.07 0.17 -0.04 2.34 2.44 2kc5A15 GLU 3 HG3 0.03 0.04 0.08 -0.04 2.34 2.45 2kc5A15 GLU 4 H 0.05 0.25 0.02 -0.55 8.60 8.37 2kc5A15 GLU 4 HA 0.09 0.21 0.84 -0.75 4.29 4.67 2kc5A15 GLU 4 HB2 0.04 -0.09 -0.07 -0.04 2.09 1.93 2kc5A15 GLU 4 HB3 0.07 0.12 -0.04 -0.04 1.99 2.10 2kc5A15 GLU 4 HG2 0.06 0.16 -0.15 -0.04 2.34 2.36 2kc5A15 GLU 4 HG3 0.04 -0.24 -0.39 -0.04 2.34 1.71 2kc5A15 ILE 5 H 0.14 0.83 0.12 -0.55 8.25 8.79 2kc5A15 ILE 5 HA 0.04 0.05 0.76 -0.75 4.18 4.28 2kc5A15 ILE 5 HB 0.22 0.01 -0.02 -0.04 1.89 2.05 2kc5A15 ILE 5 HG12 0.15 -0.04 -0.47 -0.04 1.49 1.09 2kc5A15 ILE 5 HG13 0.20 0.01 -0.07 -0.04 1.21 1.31 2kc5A15 ILE 5 HG23 0.08 0.03 -0.05 -0.04 0.93 0.96 2kc5A15 ILE 5 HD13 0.10 0.01 0.03 -0.04 0.88 0.97 2kc5A15 ALA 6 H -0.07 0.11 0.12 -0.55 8.40 8.01 2kc5A15 ALA 6 HA -0.05 0.07 0.70 -0.75 4.34 4.29 2kc5A15 ALA 6 HB3 -0.14 -0.00 0.11 -0.04 1.41 1.34 2kc5A15 GLY 7 H -0.07 0.45 0.39 -0.55 8.43 8.64 2kc5A15 GLY 7 HA2 -0.16 0.00 0.42 -0.51 4.01 3.76 2kc5A15 GLY 7 HA3 -0.06 0.16 0.31 -0.51 4.01 3.91 2kc5A15 PHE 8 H 0.27 0.73 0.10 -0.55 8.34 8.88 2kc5A15 PHE 8 HA -0.00 0.04 0.62 -0.75 4.62 4.52 2kc5A15 PHE 8 HB2 0.15 0.09 -0.05 -0.04 3.15 3.31 2kc5A15 PHE 8 HB3 -0.13 0.07 -0.12 -0.04 3.06 2.84 2kc5A15 PHE 8 HD2 -0.05 0.01 0.07 -0.04 7.28 7.27 2kc5A15 PHE 8 HE2 -0.01 0.03 0.09 -0.04 7.38 7.45 2kc5A15 PHE 8 HZ 0.01 0.28 0.10 -0.04 7.32 7.67 2kc5A15 GLN 9 H 0.07 0.14 0.16 -0.55 8.47 8.29 2kc5A15 GLN 9 HA 0.21 0.05 0.50 -0.75 4.36 4.37 2kc5A15 GLN 9 HB2 -0.03 -0.01 0.12 -0.04 2.15 2.19 2kc5A15 GLN 9 HB3 0.01 0.01 0.08 -0.04 2.02 2.09 2kc5A15 GLN 9 HG2 0.01 0.04 0.09 -0.04 2.40 2.49 2kc5A15 GLN 9 HG3 0.00 0.00 0.05 -0.04 2.39 2.41 2kc5A15 GLN 9 HE21 0.04 0.02 0.02 -0.04 6.97 7.01 2kc5A15 GLN 9 HE22 0.06 0.01 -0.01 -0.04 7.69 7.71 2kc5A15 THR 10 H -0.18 0.23 -0.00 -0.55 8.28 7.78 2kc5A15 THR 10 HA -1.77 0.11 0.28 -0.75 4.39 2.26 2kc5A15 THR 10 HB -0.59 -0.02 0.06 -0.04 4.32 3.74 2kc5A15 THR 10 HG23 -0.71 0.02 0.00 -0.04 1.22 0.50 2kc5A15 SER 11 H -0.72 0.14 0.07 -0.55 8.46 7.41 2kc5A15 SER 11 HA -0.95 0.15 0.23 -0.75 4.49 3.16 2kc5A15 SER 11 HB2 -0.35 -0.09 0.07 -0.04 3.95 3.55 2kc5A15 SER 11 HB3 -0.60 0.03 -0.09 -0.04 3.93 3.24 2kc5A15 PRO 12 HA -0.32 0.12 0.51 -0.51 4.44 4.24 2kc5A15 PRO 12 HB2 -0.31 -0.09 0.16 -0.04 2.28 2.00 2kc5A15 PRO 12 HB3 -0.29 0.13 0.12 -0.04 2.02 1.95 2kc5A15 PRO 12 HG2 -0.85 -0.05 -0.04 -0.04 2.03 1.05 2kc5A15 PRO 12 HG3 -1.18 0.20 0.05 -0.04 2.03 1.06 2kc5A15 PRO 12 HD2 -2.86 0.08 0.05 -0.04 3.68 0.91 2kc5A15 PRO 12 HD3 -1.62 0.23 0.14 -0.04 3.65 2.36 2kc5A15 LYS 13 H -0.36 0.62 -0.50 -0.55 8.42 7.62 2kc5A15 LYS 13 HA -0.17 0.06 0.08 -0.75 4.32 3.54 2kc5A15 LYS 13 HB2 -0.15 0.05 -0.05 -0.04 1.87 1.68 2kc5A15 LYS 13 HB3 -0.19 0.04 -0.11 -0.04 1.79 1.49 2kc5A15 LYS 13 HG2 -0.21 0.09 0.01 -0.04 1.46 1.31 2kc5A15 LYS 13 HG3 -0.15 -0.07 -0.05 -0.04 1.46 1.16 2kc5A15 LYS 13 HD2 -0.17 0.13 -0.01 -0.04 1.69 1.60 2kc5A15 LYS 13 HD3 -0.19 -0.02 -0.15 -0.04 1.68 1.28 2kc5A15 LYS 13 HE2 -0.14 0.00 0.04 -0.04 2.99 2.86 2kc5A15 LYS 13 HE3 -0.17 -0.00 0.01 -0.04 2.99 2.79 2kc5A15 ALA 14 H -0.15 0.15 -0.20 -0.55 8.40 7.65 2kc5A15 ALA 14 HA -0.06 0.09 0.39 -0.75 4.34 4.01 2kc5A15 ALA 14 HB3 -0.07 0.03 0.04 -0.04 1.41 1.36 2kc5A15 GLN 15 H -0.13 0.17 -0.26 -0.55 8.47 7.71 2kc5A15 GLN 15 HA -0.06 0.04 0.38 -0.75 4.36 3.97 2kc5A15 GLN 15 HB2 -0.14 0.12 0.08 -0.04 2.15 2.16 2kc5A15 GLN 15 HB3 -0.10 0.05 -0.04 -0.04 2.02 1.89 2kc5A15 GLN 15 HG2 -0.06 -0.01 -0.03 -0.04 2.40 2.26 2kc5A15 GLN 15 HG3 -0.08 -0.06 -0.02 -0.04 2.39 2.19 2kc5A15 GLN 15 HE21 -0.06 -0.07 -0.02 -0.04 6.97 6.78 2kc5A15 GLN 15 HE22 0.00 0.22 -0.01 -0.04 7.69 7.86 2kc5A15 VAL 16 H -0.13 0.55 -0.13 -0.55 8.24 7.98 2kc5A15 VAL 16 HA -0.07 0.01 0.36 -0.75 4.13 3.68 2kc5A15 VAL 16 HB -0.00 0.06 0.00 -0.04 2.12 2.14 2kc5A15 VAL 16 HG13 0.33 -0.00 -0.17 -0.04 0.97 1.08 2kc5A15 VAL 16 HG23 -0.11 0.02 -0.14 -0.04 0.95 0.68 2kc5A15 GLN 17 H -0.00 0.59 -0.26 -0.55 8.47 8.25 2kc5A15 GLN 17 HA 0.12 0.01 0.18 -0.75 4.36 3.92 2kc5A15 GLN 17 HB2 -0.01 0.08 0.07 -0.04 2.15 2.24 2kc5A15 GLN 17 HB3 0.01 0.07 0.17 -0.04 2.02 2.22 2kc5A15 GLN 17 HG2 0.06 -0.03 -0.20 -0.04 2.40 2.20 2kc5A15 GLN 17 HG3 0.06 -0.03 -0.27 -0.04 2.39 2.12 2kc5A15 GLN 17 HE21 0.11 0.57 0.19 -0.04 6.97 7.80 2kc5A15 GLN 17 HE22 0.10 -0.09 0.06 -0.04 7.69 7.73 2kc5A15 ALA 18 H 0.01 0.70 -0.01 -0.55 8.40 8.55 2kc5A15 ALA 18 HA 0.04 0.01 0.33 -0.75 4.34 3.96 2kc5A15 ALA 18 HB3 -0.01 0.01 0.10 -0.04 1.41 1.47 2kc5A15 ALA 19 H -0.03 0.61 -0.15 -0.55 8.40 8.29 2kc5A15 ALA 19 HA -0.04 0.01 0.50 -0.75 4.34 4.06 2kc5A15 ALA 19 HB3 -0.16 0.02 0.13 -0.04 1.41 1.36 2kc5A15 PHE 20 H 0.09 0.67 -0.10 -0.55 8.34 8.44 2kc5A15 PHE 20 HA 0.22 -0.02 0.49 -0.75 4.62 4.55 2kc5A15 PHE 20 HB2 0.07 0.20 0.08 -0.04 3.15 3.46 2kc5A15 PHE 20 HB3 0.14 -0.06 -0.03 -0.04 3.06 3.07 2kc5A15 PHE 20 HD2 0.29 0.02 -0.05 -0.04 7.28 7.50 2kc5A15 PHE 20 HE2 0.33 -0.00 -0.11 -0.04 7.38 7.56 2kc5A15 PHE 20 HZ 0.21 -0.00 -0.12 -0.04 7.32 7.37 2kc5A15 GLU 21 H 0.17 0.64 -0.16 -0.55 8.60 8.71 2kc5A15 GLU 21 HA 0.18 -0.02 0.55 -0.75 4.29 4.25 2kc5A15 GLU 21 HB2 0.10 0.10 0.12 -0.04 2.09 2.37 2kc5A15 GLU 21 HB3 0.08 0.15 0.17 -0.04 1.99 2.35 2kc5A15 GLU 21 HG2 0.08 -0.03 0.03 -0.04 2.34 2.37 2kc5A15 GLU 21 HG3 0.09 -0.04 0.11 -0.04 2.34 2.45 2kc5A15 GLU 22 H 0.08 0.42 -0.27 -0.55 8.60 8.28 2kc5A15 GLU 22 HA 0.04 0.04 0.42 -0.75 4.29 4.04 2kc5A15 GLU 22 HB2 0.02 0.04 0.15 -0.04 2.09 2.26 2kc5A15 GLU 22 HB3 0.01 0.12 0.24 -0.04 1.99 2.32 2kc5A15 GLU 22 HG2 -0.00 -0.02 0.02 -0.04 2.34 2.30 2kc5A15 GLU 22 HG3 -0.00 -0.01 -0.09 -0.04 2.34 2.20 2kc5A15 ILE 23 H 0.09 0.54 0.03 -0.55 8.25 8.36 2kc5A15 ILE 23 HA -0.03 0.04 0.35 -0.75 4.18 3.79 2kc5A15 ILE 23 HB 0.39 0.06 0.14 -0.04 1.89 2.44 2kc5A15 ILE 23 HG12 -0.01 -0.02 0.02 -0.04 1.49 1.44 2kc5A15 ILE 23 HG13 -0.01 0.04 0.08 -0.04 1.21 1.28 2kc5A15 ILE 23 HG23 -0.07 -0.01 -0.07 -0.04 0.93 0.74 2kc5A15 ILE 23 HD13 -0.17 -0.02 -0.12 -0.04 0.88 0.53 2kc5A15 ALA 24 H 0.28 0.57 -0.30 -0.55 8.40 8.41 2kc5A15 ALA 24 HA -0.04 -0.09 0.49 -0.75 4.34 3.95 2kc5A15 ALA 24 HB3 0.40 0.01 0.18 -0.04 1.41 1.95 2kc5A15 ARG 25 H 0.07 0.43 -0.19 -0.55 8.46 8.22 2kc5A15 ARG 25 HA 0.04 0.03 0.52 -0.75 4.34 4.17 2kc5A15 ARG 25 HB2 0.05 -0.01 0.16 -0.04 1.90 2.06 2kc5A15 ARG 25 HB3 0.03 0.10 0.25 -0.04 1.80 2.14 2kc5A15 ARG 25 HG2 0.01 0.03 -0.17 -0.04 1.67 1.49 2kc5A15 ARG 25 HG3 0.02 -0.03 0.08 -0.04 1.67 1.71 2kc5A15 ARG 25 HD2 0.02 -0.01 0.00 -0.04 3.22 3.18 2kc5A15 ARG 25 HD3 0.01 -0.03 0.00 -0.04 3.22 3.16 2kc5A15 ARG 26 H -0.02 0.59 -0.07 -0.55 8.46 8.40 2kc5A15 ARG 26 HA -0.04 0.02 0.52 -0.75 4.34 4.08 2kc5A15 ARG 26 HB2 -0.07 0.07 0.14 -0.04 1.90 2.00 2kc5A15 ARG 26 HB3 -0.10 -0.03 0.04 -0.04 1.80 1.67 2kc5A15 ARG 26 HG2 -0.04 -0.07 -0.01 -0.04 1.67 1.51 2kc5A15 ARG 26 HG3 -0.04 -0.02 0.05 -0.04 1.67 1.63 2kc5A15 ARG 26 HD2 -0.02 -0.01 -0.10 -0.04 3.22 3.05 2kc5A15 ARG 26 HD3 -0.01 0.04 -0.04 -0.04 3.22 3.16 2kc5A15 SER 27 H -0.07 0.22 -0.99 -0.55 8.46 7.08 2kc5A15 SER 27 HA -0.08 0.00 0.37 -0.75 4.49 4.03 2kc5A15 SER 27 HB2 -0.05 0.04 -0.20 -0.04 3.95 3.69 2kc5A15 SER 27 HB3 -0.05 -0.02 0.15 -0.04 3.93 3.97 2kc5A15 MET 28 H -0.45 0.10 0.05 -0.55 8.47 7.61 2kc5A15 MET 28 HA -0.25 0.11 0.58 -0.75 4.52 4.20 2kc5A15 MET 28 HB2 -1.20 0.04 0.05 -0.04 2.15 0.99 2kc5A15 MET 28 HB3 -0.84 -0.08 0.06 -0.04 2.03 1.12 2kc5A15 MET 28 HG2 -0.39 0.02 0.02 -0.04 2.63 2.23 2kc5A15 MET 28 HG3 -0.79 -0.05 -0.04 -0.04 2.56 1.64 2kc5A15 MET 28 HE3 0.29 -0.01 -0.14 -0.04 2.10 2.20 2kc5A15 HIS 29 H 0.02 -0.02 -0.03 -0.55 8.41 7.84 2kc5A15 HIS 29 HA 0.02 0.14 0.61 -0.75 4.63 4.66 2kc5A15 HIS 29 HB2 0.19 0.05 0.05 -0.04 3.26 3.51 2kc5A15 HIS 29 HB3 0.13 -0.04 -0.12 -0.04 3.20 3.13 2kc5A15 HIS 29 HD2 0.04 -0.01 -0.16 -0.04 6.97 6.79 2kc5A15 HIS 29 HE1 0.02 -0.02 0.05 -0.04 7.75 7.75 2kc5A15 ASP 30 H -1.02 0.14 0.04 -0.55 8.40 7.02 2kc5A15 ASP 30 HA -0.13 0.20 0.58 -0.75 4.63 4.52 2kc5A15 ASP 30 HB2 -0.16 0.06 0.05 -0.04 2.71 2.63 2kc5A15 ASP 30 HB3 -0.32 -0.05 0.18 -0.04 2.70 2.47 2kc5A15 LEU 31 H -0.05 0.30 0.07 -0.55 8.37 8.15 2kc5A15 LEU 31 HA 0.03 0.04 0.57 -0.75 4.35 4.24 2kc5A15 LEU 31 HB2 0.02 0.02 0.20 -0.04 1.64 1.83 2kc5A15 LEU 31 HB3 0.04 0.07 0.08 -0.04 1.64 1.79 2kc5A15 LEU 31 HG 0.04 0.10 0.05 -0.04 1.64 1.79 2kc5A15 LEU 31 HD13 0.08 0.01 0.05 -0.04 0.93 1.02 2kc5A15 LEU 31 HD23 0.18 -0.06 -0.19 -0.04 0.89 0.78 2kc5A15 SER 32 H -0.07 0.46 0.12 -0.55 8.46 8.42 2kc5A15 SER 32 HA -0.03 0.02 0.42 -0.75 4.49 4.14 2kc5A15 SER 32 HB2 -0.21 -0.01 0.05 -0.04 3.95 3.74 2kc5A15 SER 32 HB3 -0.31 -0.07 0.11 -0.04 3.93 3.62 2kc5A15 PHE 33 H -0.03 0.07 0.13 -0.55 8.34 7.97 2kc5A15 PHE 33 HA -0.00 0.13 0.19 -0.75 4.62 4.19 2kc5A15 PHE 33 HB2 -0.00 0.01 0.11 -0.04 3.15 3.23 2kc5A15 PHE 33 HB3 -0.01 -0.00 0.13 -0.04 3.06 3.14 2kc5A15 PHE 33 HD2 -0.01 0.01 -0.11 -0.04 7.28 7.13 2kc5A15 PHE 33 HE2 -0.01 -0.00 -0.02 -0.04 7.38 7.30 2kc5A15 PHE 33 HZ -0.01 -0.00 -0.01 -0.04 7.32 7.26 2kc5A15 LEU 34 H -0.45 -0.03 -0.63 -0.55 8.37 6.71 2kc5A15 LEU 34 HA -0.10 0.01 0.49 -0.75 4.35 4.00 2kc5A15 LEU 34 HB2 -0.30 0.05 -0.05 -0.04 1.64 1.30 2kc5A15 LEU 34 HB3 -0.44 -0.02 0.08 -0.04 1.64 1.22 2kc5A15 LEU 34 HG -0.72 -0.09 -0.02 -0.04 1.64 0.77 2kc5A15 LEU 34 HD13 -0.26 0.00 -0.00 -0.04 0.93 0.63 2kc5A15 LEU 34 HD23 -0.16 -0.00 -0.01 -0.04 0.89 0.67 2kc5A15 HIS 35 H -0.34 0.01 0.11 -0.55 8.41 7.64 2kc5A15 HIS 35 HA 0.02 0.14 0.54 -0.75 4.63 4.58 2kc5A15 HIS 35 HB2 0.01 0.04 0.07 -0.04 3.26 3.34 2kc5A15 HIS 35 HB3 0.02 -0.02 0.11 -0.04 3.20 3.27 2kc5A15 HIS 35 HD2 -0.01 0.25 -0.36 -0.04 6.97 6.81 2kc5A15 HIS 35 HE1 -0.00 -0.01 0.00 -0.04 7.75 7.69 2kc5A15 PRO 36 HA 0.05 0.07 0.28 -0.51 4.44 4.33 2kc5A15 PRO 36 HB2 0.08 -0.05 -0.02 -0.04 2.28 2.24 2kc5A15 PRO 36 HB3 0.08 0.05 0.06 -0.04 2.02 2.16 2kc5A15 PRO 36 HG2 0.07 0.00 0.08 -0.04 2.03 2.14 2kc5A15 PRO 36 HG3 0.07 0.11 0.08 -0.04 2.03 2.25 2kc5A15 PRO 36 HD2 0.12 0.05 0.16 -0.04 3.68 3.97 2kc5A15 PRO 36 HD3 0.10 0.18 0.21 -0.04 3.65 4.10 2kc5A15 SER 37 H 0.02 0.15 0.17 -0.55 8.46 8.25 2kc5A15 SER 37 HA 0.00 0.05 0.25 -0.75 4.49 4.04 2kc5A15 SER 37 HB2 -0.03 0.03 0.03 -0.04 3.95 3.93 2kc5A15 SER 37 HB3 -0.06 0.04 0.10 -0.04 3.93 3.96 2kc5A15 MET 38 H 0.03 0.21 -0.24 -0.55 8.47 7.92 2kc5A15 MET 38 HA 0.01 0.03 0.38 -0.75 4.52 4.19 2kc5A15 MET 38 HB2 -0.02 0.12 -0.25 -0.04 2.15 1.95 2kc5A15 MET 38 HB3 -0.01 0.01 -0.12 -0.04 2.03 1.87 2kc5A15 MET 38 HG2 -0.01 0.02 -0.15 -0.04 2.63 2.44 2kc5A15 MET 38 HG3 -0.02 -0.05 -0.58 -0.04 2.56 1.86 2kc5A15 MET 38 HE3 -0.08 0.08 -0.16 -0.04 2.10 1.90 2kc5A15 PRO 39 HA 0.05 0.06 0.30 -0.51 4.44 4.34 2kc5A15 PRO 39 HB2 0.03 0.11 -0.14 -0.04 2.28 2.24 2kc5A15 PRO 39 HB3 -0.00 0.02 0.01 -0.04 2.02 2.01 2kc5A15 PRO 39 HG2 -0.02 0.01 -0.07 -0.04 2.03 1.91 2kc5A15 PRO 39 HG3 -0.10 0.03 0.02 -0.04 2.03 1.94 2kc5A15 PRO 39 HD2 -0.01 0.05 0.10 -0.04 3.68 3.78 2kc5A15 PRO 39 HD3 -0.01 0.07 0.13 -0.04 3.65 3.79 2kc5A15 VAL 40 H 0.08 0.09 0.15 -0.55 8.24 8.01 2kc5A15 VAL 40 HA 0.06 0.32 0.89 -0.75 4.13 4.64 2kc5A15 VAL 40 HB 0.11 -0.05 0.21 -0.04 2.12 2.36 2kc5A15 VAL 40 HG13 0.15 0.02 -0.12 -0.04 0.97 0.97 2kc5A15 VAL 40 HG23 0.16 -0.02 0.14 -0.04 0.95 1.19 2kc5A15 TYR 41 H 0.08 0.67 0.38 -0.55 8.29 8.87 2kc5A15 TYR 41 HA -0.00 0.07 0.70 -0.75 4.56 4.57 2kc5A15 TYR 41 HB2 -0.01 0.01 -0.31 -0.04 3.06 2.71 2kc5A15 TYR 41 HB3 -0.02 0.14 -0.14 -0.04 2.98 2.92 2kc5A15 TYR 41 HD2 -0.02 0.03 -0.07 -0.04 7.15 7.05 2kc5A15 TYR 41 HE2 -0.01 0.04 -0.02 -0.04 6.85 6.81 2kc5A15 VAL 42 H -0.64 0.21 0.12 -0.55 8.24 7.38 2kc5A15 VAL 42 HA -0.34 0.28 1.09 -0.75 4.13 4.39 2kc5A15 VAL 42 HB -0.18 -0.08 0.08 -0.04 2.12 1.90 2kc5A15 VAL 42 HG13 -0.04 0.01 -0.16 -0.04 0.97 0.74 2kc5A15 VAL 42 HG23 -0.04 -0.02 -0.23 -0.04 0.95 0.62 2kc5A15 SER 43 H -0.33 0.46 0.26 -0.55 8.46 8.31 2kc5A15 SER 43 HA -0.32 0.09 0.80 -0.75 4.49 4.31 2kc5A15 SER 43 HB2 0.24 0.03 -0.03 -0.04 3.95 4.16 2kc5A15 SER 43 HB3 0.00 0.03 0.01 -0.04 3.93 3.93 2kc5A15 ASP 44 H -0.53 0.21 0.21 -0.55 8.40 7.75 2kc5A15 ASP 44 HA -0.07 0.21 0.96 -0.75 4.63 4.98 2kc5A15 ASP 44 HB2 -0.18 -0.03 -0.01 -0.04 2.71 2.45 2kc5A15 ASP 44 HB3 -0.26 -0.03 0.11 -0.04 2.70 2.48 2kc5A15 PHE 45 H 0.15 0.68 0.34 -0.55 8.34 8.95 2kc5A15 PHE 45 HA 0.09 0.09 0.80 -0.75 4.62 4.84 2kc5A15 PHE 45 HB2 0.04 0.02 -0.22 -0.04 3.15 2.95 2kc5A15 PHE 45 HB3 0.05 -0.05 0.04 -0.04 3.06 3.06 2kc5A15 PHE 45 HD2 0.02 -0.02 -0.22 -0.04 7.28 7.01 2kc5A15 PHE 45 HE2 -0.01 -0.01 -0.12 -0.04 7.38 7.21 2kc5A15 PHE 45 HZ 0.01 -0.08 -0.01 -0.04 7.32 7.21 2kc5A15 THR 46 H 0.37 0.05 0.17 -0.55 8.28 8.33 2kc5A15 THR 46 HA 0.27 0.17 0.49 -0.75 4.39 4.56 2kc5A15 THR 46 HB 0.22 -0.03 -0.01 -0.04 4.32 4.46 2kc5A15 THR 46 HG23 0.24 0.04 -0.24 -0.04 1.22 1.22 2kc5A15 LEU 47 H 0.08 0.18 0.18 -0.55 8.37 8.26 2kc5A15 LEU 47 HA -0.49 0.08 0.67 -0.75 4.35 3.85 2kc5A15 LEU 47 HB2 -1.06 -0.02 0.18 -0.04 1.64 0.70 2kc5A15 LEU 47 HB3 -0.34 -0.01 0.24 -0.04 1.64 1.49 2kc5A15 LEU 47 HG -1.83 -0.01 -0.04 -0.04 1.64 -0.28 2kc5A15 LEU 47 HD13 -0.43 0.00 0.03 -0.04 0.93 0.49 2kc5A15 LEU 47 HD23 -0.36 0.01 -0.14 -0.04 0.89 0.35 2kc5A15 PHE 48 H 0.05 0.66 0.27 -0.55 8.34 8.76 2kc5A15 PHE 48 HA -0.06 0.12 0.53 -0.75 4.62 4.46 2kc5A15 PHE 48 HB2 -0.03 0.08 0.07 -0.04 3.15 3.22 2kc5A15 PHE 48 HB3 -0.06 0.01 0.12 -0.04 3.06 3.09 2kc5A15 PHE 48 HD2 -0.03 -0.05 -0.00 -0.04 7.28 7.15 2kc5A15 PHE 48 HE2 -0.01 0.08 0.09 -0.04 7.38 7.50 2kc5A15 PHE 48 HZ -0.00 0.11 0.14 -0.04 7.32 7.53 2kc5A15 GLU 49 H 0.01 0.19 0.08 -0.55 8.60 8.34 2kc5A15 GLU 49 HA -0.11 0.11 0.51 -0.75 4.29 4.05 2kc5A15 GLU 49 HB2 0.04 0.00 0.21 -0.04 2.09 2.31 2kc5A15 GLU 49 HB3 -0.03 0.01 0.15 -0.04 1.99 2.08 2kc5A15 GLU 49 HG2 -0.48 -0.01 0.08 -0.04 2.34 1.89 2kc5A15 GLU 49 HG3 -0.12 0.04 0.08 -0.04 2.34 2.30 2kc5A15 GLY 50 H -0.08 0.57 0.16 -0.55 8.43 8.54 2kc5A15 GLY 50 HA2 -0.06 0.03 0.29 -0.51 4.01 3.76 2kc5A15 GLY 50 HA3 0.09 0.06 0.35 -0.51 4.01 3.99 2kc5A15 GLN 51 H -0.07 0.14 -0.54 -0.55 8.47 7.45 2kc5A15 GLN 51 HA -0.17 0.07 0.73 -0.75 4.36 4.23 2kc5A15 GLN 51 HB2 -0.08 0.06 -0.19 -0.04 2.15 1.90 2kc5A15 GLN 51 HB3 0.05 0.05 -0.31 -0.04 2.02 1.76 2kc5A15 GLN 51 HG2 0.12 -0.08 -0.33 -0.04 2.40 2.07 2kc5A15 GLN 51 HG3 0.04 -0.01 -0.21 -0.04 2.39 2.17 2kc5A15 GLN 51 HE21 0.23 0.58 0.03 -0.04 6.97 7.77 2kc5A15 GLN 51 HE22 0.27 -0.06 -0.05 -0.04 7.69 7.81 2kc5A15 TRP 52 H 0.15 0.62 0.20 -0.55 7.97 8.39 2kc5A15 TRP 52 HA 0.10 0.20 0.72 -0.75 4.62 4.88 2kc5A15 TRP 52 HB2 0.24 -0.09 0.05 -0.04 3.23 3.40 2kc5A15 TRP 52 HB3 0.14 0.10 0.10 -0.04 3.23 3.52 2kc5A15 TRP 52 HD1 0.12 0.13 -0.24 -0.04 7.22 7.19 2kc5A15 TRP 52 HE1 0.06 0.50 -0.19 -0.04 10.20 10.53 2kc5A15 TRP 52 HE3 0.07 0.25 -0.09 -0.04 7.59 7.78 2kc5A15 TRP 52 HZ2 0.03 0.07 0.11 -0.04 7.44 7.60 2kc5A15 TRP 52 HZ3 0.04 -0.05 0.02 -0.04 7.13 7.10 2kc5A15 TRP 52 HH2 0.02 -0.02 0.08 -0.04 7.19 7.23 2kc5A15 THR 53 H 0.35 0.54 0.24 -0.55 8.28 8.85 2kc5A15 THR 53 HA -0.03 0.19 0.94 -0.75 4.39 4.74 2kc5A15 THR 53 HB -0.01 -0.04 -0.02 -0.04 4.32 4.22 2kc5A15 THR 53 HG23 -0.40 0.01 -0.04 -0.04 1.22 0.74 2kc5A15 GLY 54 H 0.02 0.56 0.42 -0.55 8.43 8.88 2kc5A15 GLY 54 HA2 0.34 0.03 0.48 -0.51 4.01 4.35 2kc5A15 GLY 54 HA3 0.23 -0.01 0.40 -0.51 4.01 4.12 2kc5A15 CYS 55 H 0.10 0.63 0.33 -0.55 8.50 9.00 2kc5A15 CYS 55 HA -0.01 0.12 0.76 -0.75 4.58 4.69 2kc5A15 CYS 55 HB2 0.06 -0.02 0.07 -0.04 2.97 3.05 2kc5A15 CYS 55 HB3 -0.04 0.03 0.05 -0.04 2.97 2.97 2kc5A15 VAL 56 H -0.11 0.81 0.39 -0.55 8.24 8.79 2kc5A15 VAL 56 HA -0.15 0.22 1.12 -0.75 4.13 4.56 2kc5A15 VAL 56 HB -0.05 -0.05 -0.02 -0.04 2.12 1.95 2kc5A15 VAL 56 HG13 -0.30 -0.02 -0.05 -0.04 0.97 0.56 2kc5A15 VAL 56 HG23 -0.30 0.02 -0.11 -0.04 0.95 0.52 2kc5A15 ILE 57 H -0.13 0.74 0.44 -0.55 8.25 8.76 2kc5A15 ILE 57 HA -0.26 0.17 0.74 -0.75 4.18 4.07 2kc5A15 ILE 57 HB -0.05 -0.07 -0.08 -0.04 1.89 1.65 2kc5A15 ILE 57 HG12 -0.10 0.15 0.08 -0.04 1.49 1.58 2kc5A15 ILE 57 HG13 -0.14 0.02 0.24 -0.04 1.21 1.29 2kc5A15 ILE 57 HG23 0.09 0.03 -0.16 -0.04 0.93 0.85 2kc5A15 ILE 57 HD13 -0.03 -0.06 -0.04 -0.04 0.88 0.71 2kc5A15 THR 58 H -0.27 0.78 0.32 -0.55 8.28 8.56 2kc5A15 THR 58 HA -0.02 0.13 0.41 -0.75 4.39 4.16 2kc5A15 THR 58 HB 0.09 0.03 0.15 -0.04 4.32 4.54 2kc5A15 THR 58 HG23 -0.23 0.02 -0.25 -0.04 1.22 0.72 2kc5A15 PRO 59 HA 0.02 0.03 0.53 -0.51 4.44 4.52 2kc5A15 PRO 59 HB2 0.21 0.04 0.02 -0.04 2.28 2.51 2kc5A15 PRO 59 HB3 0.10 -0.07 0.14 -0.04 2.02 2.14 2kc5A15 PRO 59 HG2 0.14 0.08 0.11 -0.04 2.03 2.31 2kc5A15 PRO 59 HG3 0.09 0.03 0.12 -0.04 2.03 2.23 2kc5A15 PRO 59 HD2 0.24 0.06 0.24 -0.04 3.68 4.18 2kc5A15 PRO 59 HD3 0.10 0.15 0.12 -0.04 3.65 3.97 2kc5A15 TRP 60 H 0.20 0.02 -0.24 -0.55 7.97 7.41 2kc5A15 TRP 60 HA -0.10 0.17 0.55 -0.75 4.62 4.48 2kc5A15 TRP 60 HB2 0.06 0.01 0.05 -0.04 3.23 3.31 2kc5A15 TRP 60 HB3 0.08 -0.04 0.01 -0.04 3.23 3.24 2kc5A15 TRP 60 HD1 0.06 -0.02 0.07 -0.04 7.22 7.29 2kc5A15 TRP 60 HE1 0.17 0.09 -0.08 -0.04 10.20 10.34 2kc5A15 TRP 60 HE3 0.03 0.03 -0.18 -0.04 7.59 7.42 2kc5A15 TRP 60 HZ2 0.47 -0.01 -0.10 -0.04 7.44 7.75 2kc5A15 TRP 60 HZ3 0.05 0.01 -0.10 -0.04 7.13 7.04 2kc5A15 TRP 60 HH2 0.21 -0.00 -0.09 -0.04 7.19 7.26 2kc5A15 MET 61 H -0.55 0.05 -0.10 -0.55 8.47 7.33 2kc5A15 MET 61 HA -0.27 0.27 0.69 -0.75 4.52 4.46 2kc5A15 MET 61 HB2 -0.51 0.02 0.09 -0.04 2.15 1.71 2kc5A15 MET 61 HB3 -0.66 0.09 -0.24 -0.04 2.03 1.18 2kc5A15 MET 61 HG2 -1.89 0.01 -0.19 -0.04 2.63 0.53 2kc5A15 MET 61 HG3 -2.62 -0.12 -0.21 -0.04 2.56 -0.43 2kc5A15 MET 61 HE3 -1.42 0.00 -0.19 -0.04 2.10 0.44 2kc5A15 LEU 62 H -0.28 0.62 0.33 -0.55 8.37 8.48 2kc5A15 LEU 62 HA -0.27 0.21 0.75 -0.75 4.35 4.29 2kc5A15 LEU 62 HB2 -0.14 0.02 -0.04 -0.04 1.64 1.44 2kc5A15 LEU 62 HB3 -0.14 -0.12 0.10 -0.04 1.64 1.44 2kc5A15 LEU 62 HG -0.12 0.06 0.07 -0.04 1.64 1.62 2kc5A15 LEU 62 HD13 -0.07 -0.00 -0.23 -0.04 0.93 0.59 2kc5A15 LEU 62 HD23 -0.11 0.00 -0.15 -0.04 0.89 0.59 2kc5A15 SER 63 H -0.26 0.71 0.28 -0.55 8.46 8.64 2kc5A15 SER 63 HA -0.18 0.09 1.08 -0.75 4.49 4.73 2kc5A15 SER 63 HB2 -0.27 -0.04 -0.02 -0.04 3.95 3.58 2kc5A15 SER 63 HB3 -0.14 0.07 -0.13 -0.04 3.93 3.69 2kc5A15 ALA 64 H -0.13 0.60 0.36 -0.55 8.40 8.68 2kc5A15 ALA 64 HA -0.03 0.10 0.93 -0.75 4.34 4.59 2kc5A15 ALA 64 HB3 0.02 0.02 0.12 -0.04 1.41 1.53 2kc5A15 VAL 65 H -0.00 0.72 0.27 -0.55 8.24 8.67 2kc5A15 VAL 65 HA -0.04 0.27 0.93 -0.75 4.13 4.53 2kc5A15 VAL 65 HB -0.11 0.03 -0.07 -0.04 2.12 1.93 2kc5A15 VAL 65 HG13 0.17 -0.01 -0.30 -0.04 0.97 0.79 2kc5A15 VAL 65 HG23 0.13 -0.04 -0.29 -0.04 0.95 0.70 2kc5A15 ILE 66 H -0.44 0.72 0.34 -0.55 8.25 8.31 2kc5A15 ILE 66 HA -0.43 0.29 0.92 -0.75 4.18 4.20 2kc5A15 ILE 66 HB -0.33 -0.08 -0.06 -0.04 1.89 1.38 2kc5A15 ILE 66 HG12 -0.42 -0.09 -0.50 -0.04 1.49 0.44 2kc5A15 ILE 66 HG13 -1.22 -0.00 -0.22 -0.04 1.21 -0.27 2kc5A15 ILE 66 HG23 -0.21 0.02 -0.14 -0.04 0.93 0.56 2kc5A15 ILE 66 HD13 -0.39 0.03 -0.11 -0.04 0.88 0.37 2kc5A15 PHE 67 H -0.09 0.59 0.23 -0.55 8.34 8.52 2kc5A15 PHE 67 HA -0.06 0.17 0.94 -0.75 4.62 4.91 2kc5A15 PHE 67 HB2 0.08 -0.06 -0.02 -0.04 3.15 3.10 2kc5A15 PHE 67 HB3 -0.37 0.11 0.05 -0.04 3.06 2.81 2kc5A15 PHE 67 HD2 -0.15 0.07 -0.12 -0.04 7.28 7.04 2kc5A15 PHE 67 HE2 -0.07 0.02 -0.23 -0.04 7.38 7.06 2kc5A15 PHE 67 HZ -0.02 -0.02 -0.26 -0.04 7.32 6.97 2kc5A15 PRO 68 HA -0.83 0.09 0.53 -0.51 4.44 3.73 2kc5A15 PRO 68 HB2 -0.69 0.06 0.02 -0.04 2.28 1.63 2kc5A15 PRO 68 HB3 -2.50 0.02 0.10 -0.04 2.02 -0.41 2kc5A15 PRO 68 HG2 0.02 0.04 0.11 -0.04 2.03 2.16 2kc5A15 PRO 68 HG3 -0.26 0.05 -0.00 -0.04 2.03 1.78 2kc5A15 PRO 68 HD2 0.33 0.12 0.30 -0.04 3.68 4.39 2kc5A15 PRO 68 HD3 -0.37 0.11 0.14 -0.04 3.65 3.49 2kc5A15 GLY 69 H -0.21 0.50 0.36 -0.55 8.43 8.54 2kc5A15 GLY 69 HA2 -0.27 0.02 0.23 -0.51 4.01 3.49 2kc5A15 GLY 69 HA3 -0.22 0.04 0.14 -0.51 4.01 3.45 2kc5A15 PRO 70 HA 0.21 0.07 -0.06 -0.51 4.44 4.15 2kc5A15 PRO 70 HB2 0.16 -0.03 -0.06 -0.04 2.28 2.31 2kc5A15 PRO 70 HB3 0.39 0.11 0.14 -0.04 2.02 2.62 2kc5A15 PRO 70 HG2 0.06 0.02 0.03 -0.04 2.03 2.09 2kc5A15 PRO 70 HG3 0.23 0.03 0.08 -0.04 2.03 2.32 2kc5A15 PRO 70 HD2 -0.19 0.04 0.10 -0.04 3.68 3.59 2kc5A15 PRO 70 HD3 -0.07 0.14 0.15 -0.04 3.65 3.83 2kc5A15 ASP 71 H 0.06 0.10 -0.01 -0.55 8.40 8.00 2kc5A15 ASP 71 HA 0.02 -0.01 0.32 -0.75 4.63 4.21 2kc5A15 ASP 71 HB2 0.03 -0.04 0.02 -0.04 2.71 2.68 2kc5A15 ASP 71 HB3 0.04 0.09 -0.08 -0.04 2.70 2.70 2kc5A15 GLN 72 H 0.02 0.20 0.01 -0.55 8.47 8.15 2kc5A15 GLN 72 HA 0.07 0.10 0.72 -0.75 4.36 4.50 2kc5A15 GLN 72 HB2 0.06 0.21 -0.40 -0.04 2.15 1.97 2kc5A15 GLN 72 HB3 0.03 0.07 -0.19 -0.04 2.02 1.89 2kc5A15 GLN 72 HG2 0.33 -0.03 -0.21 -0.04 2.40 2.44 2kc5A15 GLN 72 HG3 0.16 -0.02 0.01 -0.04 2.39 2.50 2kc5A15 GLN 72 HE21 -0.01 -0.10 -0.00 -0.04 6.97 6.81 2kc5A15 GLN 72 HE22 0.19 0.41 0.20 -0.04 7.69 8.45 2kc5A15 LEU 73 H 0.13 0.21 0.06 -0.55 8.37 8.23 2kc5A15 LEU 73 HA 0.10 0.24 0.99 -0.75 4.35 4.93 2kc5A15 LEU 73 HB2 0.08 -0.02 0.14 -0.04 1.64 1.79 2kc5A15 LEU 73 HB3 0.08 0.04 0.01 -0.04 1.64 1.73 2kc5A15 LEU 73 HG 0.04 -0.02 -0.06 -0.04 1.64 1.56 2kc5A15 LEU 73 HD13 0.02 0.01 -0.08 -0.04 0.93 0.84 2kc5A15 LEU 73 HD23 0.03 -0.02 -0.25 -0.04 0.89 0.61 2kc5A15 TRP 74 H 0.29 0.44 0.17 -0.55 7.97 8.32 2kc5A15 TRP 74 HA 0.03 0.12 0.77 -0.75 4.62 4.78 2kc5A15 TRP 74 HB2 0.06 0.02 0.08 -0.04 3.23 3.34 2kc5A15 TRP 74 HB3 0.05 0.13 0.03 -0.04 3.23 3.40 2kc5A15 TRP 74 HD1 0.03 -0.07 -0.22 -0.04 7.22 6.92 2kc5A15 TRP 74 HE1 0.02 0.04 -0.00 -0.04 10.20 10.22 2kc5A15 TRP 74 HE3 0.07 0.03 -0.06 -0.04 7.59 7.59 2kc5A15 TRP 74 HZ2 0.01 0.08 -0.08 -0.04 7.44 7.40 2kc5A15 TRP 74 HZ3 0.04 -0.03 -0.12 -0.04 7.13 6.98 2kc5A15 TRP 74 HH2 -0.01 -0.01 -0.13 -0.04 7.19 7.00 2kc5A15 PRO 75 HA 0.08 0.17 0.69 -0.51 4.44 4.86 2kc5A15 PRO 75 HB2 0.02 0.15 0.02 -0.04 2.28 2.43 2kc5A15 PRO 75 HB3 0.01 -0.01 0.14 -0.04 2.02 2.12 2kc5A15 PRO 75 HG2 -0.04 0.02 -0.04 -0.04 2.03 1.93 2kc5A15 PRO 75 HG3 -0.09 0.01 0.06 -0.04 2.03 1.96 2kc5A15 PRO 75 HD2 -0.16 0.06 0.21 -0.04 3.68 3.75 2kc5A15 PRO 75 HD3 -0.08 0.15 0.20 -0.04 3.65 3.88 2kc5A15 LEU 76 H 0.07 0.53 -0.10 -0.55 8.37 8.32 2kc5A15 LEU 76 HA 0.11 0.03 0.32 -0.75 4.35 4.05 2kc5A15 LEU 76 HB2 0.06 -0.11 -0.23 -0.04 1.64 1.32 2kc5A15 LEU 76 HB3 0.05 0.02 -0.01 -0.04 1.64 1.65 2kc5A15 LEU 76 HG 0.06 0.06 -0.30 -0.04 1.64 1.41 2kc5A15 LEU 76 HD13 0.07 -0.03 -0.02 -0.04 0.93 0.91 2kc5A15 LEU 76 HD23 0.04 0.01 -0.03 -0.04 0.89 0.86 2kc5A15 ARG 77 H 0.11 0.14 0.09 -0.55 8.46 8.24 2kc5A15 ARG 77 HA 0.05 0.13 0.72 -0.75 4.34 4.49 2kc5A15 ARG 77 HB2 0.13 -0.04 -0.05 -0.04 1.90 1.90 2kc5A15 ARG 77 HB3 0.08 0.05 0.03 -0.04 1.80 1.91 2kc5A15 ARG 77 HG2 0.14 0.16 -0.31 -0.04 1.67 1.62 2kc5A15 ARG 77 HG3 0.14 -0.03 -0.10 -0.04 1.67 1.64 2kc5A15 ARG 77 HD2 -0.04 -0.02 -0.10 -0.04 3.22 3.03 2kc5A15 ARG 77 HD3 0.02 -0.04 -0.04 -0.04 3.22 3.12 2kc5A15 LYS 78 H 0.04 0.14 0.10 -0.55 8.42 8.16 2kc5A15 LYS 78 HA 0.05 0.11 0.77 -0.75 4.32 4.50 2kc5A15 LYS 78 HB2 0.03 -0.00 0.05 -0.04 1.87 1.91 2kc5A15 LYS 78 HB3 0.03 0.00 0.04 -0.04 1.79 1.83 2kc5A15 LYS 78 HG2 0.03 -0.00 -0.01 -0.04 1.46 1.44 2kc5A15 LYS 78 HG3 0.03 0.12 0.03 -0.04 1.46 1.61 2kc5A15 LYS 78 HD2 0.04 -0.02 0.07 -0.04 1.69 1.74 2kc5A15 LYS 78 HD3 0.03 -0.00 0.00 -0.04 1.68 1.67 2kc5A15 LYS 78 HE2 0.02 0.00 0.00 -0.04 2.99 2.98 2kc5A15 LYS 78 HE3 0.03 0.02 0.02 -0.04 2.99 3.01 2kc5A15 VAL 79 H 0.05 0.10 0.10 -0.55 8.24 7.94 2kc5A15 VAL 79 HA 0.06 0.15 0.42 -0.75 4.13 4.01 2kc5A15 VAL 79 HB 0.05 -0.01 0.03 -0.04 2.12 2.16 2kc5A15 VAL 79 HG13 0.07 0.01 -0.10 -0.04 0.97 0.91 2kc5A15 VAL 79 HG23 0.08 0.01 -0.13 -0.04 0.95 0.87 2kc5A15 SER 80 H 0.04 0.68 0.29 -0.55 8.46 8.93 2kc5A15 SER 80 HA 0.03 0.03 0.33 -0.75 4.49 4.13 2kc5A15 SER 80 HB2 0.03 0.14 0.03 -0.04 3.95 4.11 2kc5A15 SER 80 HB3 0.03 -0.03 0.18 -0.04 3.93 4.07 2kc5A15 GLU 81 H 0.04 0.15 -0.11 -0.55 8.60 8.13 2kc5A15 GLU 81 HA 0.02 0.15 0.76 -0.75 4.29 4.48 2kc5A15 GLU 81 HB2 0.04 0.11 -0.02 -0.04 2.09 2.18 2kc5A15 GLU 81 HB3 0.02 0.02 0.04 -0.04 1.99 2.03 2kc5A15 GLU 81 HG2 0.03 0.07 -0.43 -0.04 2.34 1.97 2kc5A15 GLU 81 HG3 0.03 -0.06 -0.07 -0.04 2.34 2.19 2kc5A15 LYS 82 H 0.02 0.16 0.13 -0.55 8.42 8.18 2kc5A15 LYS 82 HA 0.05 0.26 0.96 -0.75 4.32 4.84 2kc5A15 LYS 82 HB2 0.02 -0.03 0.00 -0.04 1.87 1.82 2kc5A15 LYS 82 HB3 0.03 0.01 -0.13 -0.04 1.79 1.66 2kc5A15 LYS 82 HG2 0.01 0.03 -0.31 -0.04 1.46 1.15 2kc5A15 LYS 82 HG3 0.01 -0.03 -0.24 -0.04 1.46 1.16 2kc5A15 LYS 82 HD2 0.00 -0.02 -0.09 -0.04 1.69 1.55 2kc5A15 LYS 82 HD3 -0.01 0.02 -0.16 -0.04 1.68 1.49 2kc5A15 LYS 82 HE2 0.00 0.01 -0.09 -0.04 2.99 2.87 2kc5A15 LYS 82 HE3 -0.01 -0.00 -0.06 -0.04 2.99 2.88 2kc5A15 ILE 83 H 0.08 0.78 0.35 -0.55 8.25 8.91 2kc5A15 ILE 83 HA 0.02 0.09 0.78 -0.75 4.18 4.32 2kc5A15 ILE 83 HB 0.10 0.01 0.05 -0.04 1.89 2.01 2kc5A15 ILE 83 HG12 0.07 -0.03 -0.27 -0.04 1.49 1.22 2kc5A15 ILE 83 HG13 0.09 0.01 -0.11 -0.04 1.21 1.16 2kc5A15 ILE 83 HG23 -0.02 0.02 -0.10 -0.04 0.93 0.79 2kc5A15 ILE 83 HD13 -0.01 0.04 -0.11 -0.04 0.88 0.76 2kc5A15 GLY 84 H 0.02 0.16 0.11 -0.55 8.43 8.17 2kc5A15 GLY 84 HA2 0.09 0.07 0.59 -0.51 4.01 4.25 2kc5A15 GLY 84 HA3 0.04 0.00 0.26 -0.51 4.01 3.81 2kc5A15 LEU 85 H 0.16 0.65 0.31 -0.55 8.37 8.94 2kc5A15 LEU 85 HA 0.07 0.10 0.80 -0.75 4.35 4.56 2kc5A15 LEU 85 HB2 0.19 0.13 0.11 -0.04 1.64 2.02 2kc5A15 LEU 85 HB3 0.06 0.03 -0.14 -0.04 1.64 1.55 2kc5A15 LEU 85 HG 0.00 0.02 -0.02 -0.04 1.64 1.60 2kc5A15 LEU 85 HD13 0.03 0.00 -0.30 -0.04 0.93 0.62 2kc5A15 LEU 85 HD23 -0.67 -0.00 -0.12 -0.04 0.89 0.05 2kc5A15 GLN 86 H 0.07 0.19 0.09 -0.55 8.47 8.28 2kc5A15 GLN 86 HA 0.09 0.07 0.88 -0.75 4.36 4.65 2kc5A15 GLN 86 HB2 0.04 -0.04 0.03 -0.04 2.15 2.15 2kc5A15 GLN 86 HB3 0.04 -0.00 0.12 -0.04 2.02 2.14 2kc5A15 GLN 86 HG2 0.02 -0.04 -0.07 -0.04 2.40 2.27 2kc5A15 GLN 86 HG3 0.05 0.11 -0.29 -0.04 2.39 2.22 2kc5A15 GLN 86 HE21 0.07 0.39 -0.19 -0.04 6.97 7.20 2kc5A15 GLN 86 HE22 0.04 -0.15 -0.10 -0.04 7.69 7.45 2kc5A15 LEU 87 H 0.14 0.42 0.16 -0.55 8.37 8.54 2kc5A15 LEU 87 HA 0.27 0.22 0.81 -0.75 4.35 4.89 2kc5A15 LEU 87 HB2 0.22 -0.04 0.09 -0.04 1.64 1.87 2kc5A15 LEU 87 HB3 0.17 0.17 0.16 -0.04 1.64 2.09 2kc5A15 LEU 87 HG 0.20 -0.01 -0.10 -0.04 1.64 1.68 2kc5A15 LEU 87 HD13 0.13 -0.01 -0.03 -0.04 0.93 0.99 2kc5A15 LEU 87 HD23 0.06 0.05 -0.13 -0.04 0.89 0.82 2kc5A15 PRO 88 HA 0.07 0.06 0.48 -0.51 4.44 4.54 2kc5A15 PRO 88 HB2 0.10 0.07 0.02 -0.04 2.28 2.43 2kc5A15 PRO 88 HB3 0.06 -0.02 0.09 -0.04 2.02 2.11 2kc5A15 PRO 88 HG2 0.13 0.18 0.07 -0.04 2.03 2.37 2kc5A15 PRO 88 HG3 0.07 -0.03 0.03 -0.04 2.03 2.06 2kc5A15 PRO 88 HD2 0.24 0.22 0.10 -0.04 3.68 4.20 2kc5A15 PRO 88 HD3 0.27 0.13 0.17 -0.04 3.65 4.19 2kc5A15 TYR 89 H 0.23 0.20 -0.15 -0.55 8.29 8.01 2kc5A15 TYR 89 HA 0.02 0.02 0.42 -0.75 4.56 4.26 2kc5A15 TYR 89 HB2 0.01 0.18 0.12 -0.04 3.06 3.33 2kc5A15 TYR 89 HB3 0.03 -0.01 0.00 -0.04 2.98 2.96 2kc5A15 TYR 89 HD2 0.00 0.04 -0.12 -0.04 7.15 7.03 2kc5A15 TYR 89 HE2 -0.02 -0.04 -0.05 -0.04 6.85 6.70 2kc5A15 GLY 90 H 0.17 0.24 -0.43 -0.55 8.43 7.86 2kc5A15 GLY 90 HA2 0.02 0.01 0.28 -0.51 4.01 3.81 2kc5A15 GLY 90 HA3 0.00 0.09 0.38 -0.51 4.01 3.97 2kc5A15 THR 91 H 0.04 0.10 0.14 -0.55 8.28 8.02 2kc5A15 THR 91 HA 0.09 0.11 0.82 -0.75 4.39 4.66 2kc5A15 THR 91 HB 0.04 -0.02 0.10 -0.04 4.32 4.39 2kc5A15 THR 91 HG23 0.05 -0.01 -0.09 -0.04 1.22 1.13 2kc5A15 MET 92 H 0.14 0.72 0.34 -0.55 8.47 9.12 2kc5A15 MET 92 HA 0.05 0.08 0.80 -0.75 4.52 4.70 2kc5A15 MET 92 HB2 0.14 0.05 -0.26 -0.04 2.15 2.03 2kc5A15 MET 92 HB3 0.27 -0.00 0.03 -0.04 2.03 2.28 2kc5A15 MET 92 HG2 -0.28 0.09 -0.30 -0.04 2.63 2.10 2kc5A15 MET 92 HG3 -0.10 -0.01 0.00 -0.04 2.56 2.41 2kc5A15 MET 92 HE3 -0.08 0.00 -0.09 -0.04 2.10 1.89 2kc5A15 THR 93 H 0.01 0.14 0.11 -0.55 8.28 8.00 2kc5A15 THR 93 HA 0.13 0.20 0.91 -0.75 4.39 4.88 2kc5A15 THR 93 HB 0.02 0.00 -0.14 -0.04 4.32 4.17 2kc5A15 THR 93 HG23 0.04 -0.01 -0.23 -0.04 1.22 0.97 2kc5A15 PHE 94 H 0.26 0.70 0.38 -0.55 8.34 9.12 2kc5A15 PHE 94 HA -0.04 0.20 0.83 -0.75 4.62 4.86 2kc5A15 PHE 94 HB2 0.00 -0.01 0.01 -0.04 3.15 3.12 2kc5A15 PHE 94 HB3 -0.05 -0.03 -0.13 -0.04 3.06 2.80 2kc5A15 PHE 94 HD2 -0.06 0.00 -0.45 -0.04 7.28 6.73 2kc5A15 PHE 94 HE2 -0.09 -0.02 -0.25 -0.04 7.38 6.98 2kc5A15 PHE 94 HZ -0.13 0.00 -0.12 -0.04 7.32 7.03 2kc5A15 THR 95 H 0.00 0.73 0.36 -0.55 8.28 8.83 2kc5A15 THR 95 HA 0.04 0.19 0.81 -0.75 4.39 4.67 2kc5A15 THR 95 HB -0.02 -0.04 0.01 -0.04 4.32 4.23 2kc5A15 THR 95 HG23 0.01 0.02 -0.17 -0.04 1.22 1.04 2kc5A15 VAL 96 H 0.04 0.73 0.36 -0.55 8.24 8.82 2kc5A15 VAL 96 HA 0.02 0.20 0.83 -0.75 4.13 4.42 2kc5A15 VAL 96 HB 0.06 -0.11 0.28 -0.04 2.12 2.30 2kc5A15 VAL 96 HG13 0.11 -0.01 -0.18 -0.04 0.97 0.85 2kc5A15 VAL 96 HG23 0.10 0.02 -0.04 -0.04 0.95 0.99 2kc5A15 GLY 97 H -0.17 0.79 0.44 -0.55 8.43 8.94 2kc5A15 GLY 97 HA2 0.03 0.06 0.77 -0.51 4.01 4.36 2kc5A15 GLY 97 HA3 -0.20 0.01 0.23 -0.51 4.01 3.54 2kc5A15 GLU 98 H 0.17 0.25 0.07 -0.55 8.60 8.55 2kc5A15 GLU 98 HA 0.27 0.36 0.56 -0.75 4.29 4.73 2kc5A15 GLU 98 HB2 0.13 0.03 -0.18 -0.04 2.09 2.03 2kc5A15 GLU 98 HB3 0.10 -0.03 0.04 -0.04 1.99 2.06 2kc5A15 GLU 98 HG2 0.09 -0.03 -0.23 -0.04 2.34 2.13 2kc5A15 GLU 98 HG3 0.13 -0.02 -0.25 -0.04 2.34 2.16 2kc5A15 LEU 99 H 0.12 0.64 0.10 -0.55 8.37 8.69 2kc5A15 LEU 99 HA 0.01 0.14 0.80 -0.75 4.35 4.55 2kc5A15 LEU 99 HB2 0.11 0.02 -0.28 -0.04 1.64 1.45 2kc5A15 LEU 99 HB3 -0.32 0.03 -0.10 -0.04 1.64 1.21 2kc5A15 LEU 99 HG -0.22 0.08 -0.10 -0.04 1.64 1.37 2kc5A15 LEU 99 HD13 -0.23 -0.02 0.01 -0.04 0.93 0.65 2kc5A15 LEU 99 HD23 -0.47 0.00 -0.09 -0.04 0.89 0.29 2kc5A15 ASP 100 H -0.06 0.17 0.12 -0.55 8.40 8.09 2kc5A15 ASP 100 HA -0.02 0.02 0.30 -0.75 4.63 4.19 2kc5A15 ASP 100 HB2 -0.03 0.05 0.13 -0.04 2.71 2.82 2kc5A15 ASP 100 HB3 -0.05 0.01 0.16 -0.04 2.70 2.78 2kc5A15 GLY 101 H -0.01 0.15 0.16 -0.55 8.43 8.19 2kc5A15 GLY 101 HA2 -0.01 0.03 0.37 -0.51 4.01 3.89 2kc5A15 GLY 101 HA3 -0.03 0.09 0.45 -0.51 4.01 4.01 2kc5A15 VAL 102 H -0.08 0.33 -0.99 -0.55 8.24 6.96 2kc5A15 VAL 102 HA -0.04 0.04 0.43 -0.75 4.13 3.81 2kc5A15 VAL 102 HB -0.26 0.05 -0.13 -0.04 2.12 1.73 2kc5A15 VAL 102 HG13 -0.53 0.00 -0.21 -0.04 0.97 0.19 2kc5A15 VAL 102 HG23 -0.24 0.03 -0.23 -0.04 0.95 0.47 2kc5A15 SER 103 H 0.02 0.35 -0.01 -0.55 8.46 8.28 2kc5A15 SER 103 HA 0.09 -0.05 0.25 -0.75 4.49 4.02 2kc5A15 SER 103 HB2 0.14 0.25 0.21 -0.04 3.95 4.51 2kc5A15 SER 103 HB3 0.10 -0.04 0.19 -0.04 3.93 4.14 2kc5A15 GLN 104 H 0.19 0.11 0.20 -0.55 8.47 8.43 2kc5A15 GLN 104 HA 0.30 0.26 0.80 -0.75 4.36 4.96 2kc5A15 GLN 104 HB2 0.20 -0.02 0.11 -0.04 2.15 2.41 2kc5A15 GLN 104 HB3 0.21 0.05 0.03 -0.04 2.02 2.27 2kc5A15 GLN 104 HG2 0.15 0.02 -0.06 -0.04 2.40 2.47 2kc5A15 GLN 104 HG3 0.13 -0.10 0.02 -0.04 2.39 2.41 2kc5A15 GLN 104 HE21 0.09 -0.11 -0.05 -0.04 6.97 6.86 2kc5A15 GLN 104 HE22 0.09 0.50 0.07 -0.04 7.69 8.30 2kc5A15 TYR 105 H 0.33 0.60 0.38 -0.55 8.29 9.05 2kc5A15 TYR 105 HA 0.12 0.12 0.62 -0.75 4.56 4.67 2kc5A15 TYR 105 HB2 0.05 0.08 0.13 -0.04 3.06 3.28 2kc5A15 TYR 105 HB3 0.21 0.11 -0.25 -0.04 2.98 3.00 2kc5A15 TYR 105 HD2 0.08 0.09 -0.17 -0.04 7.15 7.11 2kc5A15 TYR 105 HE2 0.16 -0.07 -0.32 -0.04 6.85 6.58 2kc5A15 LEU 106 H -0.11 0.66 0.35 -0.55 8.37 8.72 2kc5A15 LEU 106 HA -0.08 0.25 1.01 -0.75 4.35 4.78 2kc5A15 LEU 106 HB2 -0.06 0.03 0.02 -0.04 1.64 1.59 2kc5A15 LEU 106 HB3 0.04 -0.00 -0.15 -0.04 1.64 1.49 2kc5A15 LEU 106 HG 0.13 0.04 -0.28 -0.04 1.64 1.50 2kc5A15 LEU 106 HD13 0.27 0.02 -0.30 -0.04 0.93 0.87 2kc5A15 LEU 106 HD23 0.21 -0.00 -0.15 -0.04 0.89 0.91 2kc5A15 SER 107 H -0.03 0.73 0.33 -0.55 8.46 8.93 2kc5A15 SER 107 HA 0.02 0.30 0.96 -0.75 4.49 5.02 2kc5A15 SER 107 HB2 -0.12 -0.02 -0.04 -0.04 3.95 3.73 2kc5A15 SER 107 HB3 -0.05 -0.00 -0.06 -0.04 3.93 3.77 2kc5A15 CYS 108 H -0.10 0.71 0.21 -0.55 8.50 8.77 2kc5A15 CYS 108 HA -0.29 0.06 0.68 -0.75 4.58 4.28 2kc5A15 CYS 108 HB2 -1.67 0.05 -0.03 -0.04 2.97 1.28 2kc5A15 CYS 108 HB3 -0.78 -0.07 0.10 -0.04 2.97 2.18 2kc5A15 SER 109 H -0.14 0.14 0.08 -0.55 8.46 8.00 2kc5A15 SER 109 HA -0.15 0.01 0.66 -0.75 4.49 4.26 2kc5A15 SER 109 HB2 -0.07 0.03 0.09 -0.04 3.95 3.96 2kc5A15 SER 109 HB3 -0.07 0.04 0.01 -0.04 3.93 3.86 2kc5A15 LEU 110 H -0.16 0.54 0.59 -0.55 8.37 8.79 2kc5A15 LEU 110 HA -0.13 0.14 0.68 -0.75 4.35 4.29 2kc5A15 LEU 110 HB2 -0.15 -0.07 0.04 -0.04 1.64 1.42 2kc5A15 LEU 110 HB3 -0.12 -0.01 -0.01 -0.04 1.64 1.46 2kc5A15 LEU 110 HG -0.14 -0.02 -0.03 -0.04 1.64 1.41 2kc5A15 LEU 110 HD13 -0.11 -0.00 0.01 -0.04 0.93 0.78 2kc5A15 LEU 110 HD23 -0.19 0.00 -0.06 -0.04 0.89 0.61 2kc5A15 MET 111 H -0.13 0.45 0.38 -0.55 8.47 8.62 2kc5A15 MET 111 HA -0.06 0.08 0.45 -0.75 4.52 4.24 2kc5A15 MET 111 HB2 -0.06 -0.02 0.06 -0.04 2.15 2.09 2kc5A15 MET 111 HB3 -0.06 0.13 -0.09 -0.04 2.03 1.96 2kc5A15 MET 111 HG2 -0.11 -0.09 -0.07 -0.04 2.63 2.33 2kc5A15 MET 111 HG3 -0.09 0.09 -0.35 -0.04 2.56 2.17 2kc5A15 MET 111 HE3 -0.07 0.01 -0.13 -0.04 2.10 1.87 2kc5A15 SER 112 H -0.05 0.13 0.12 -0.55 8.46 8.11 2kc5A15 SER 112 HA -0.08 0.16 0.96 -0.75 4.49 4.77 2kc5A15 SER 112 HB2 0.01 -0.01 0.11 -0.04 3.95 4.02 2kc5A15 SER 112 HB3 0.06 0.09 0.08 -0.04 3.93 4.12 2kc5A15 PRO 113 HA -0.12 0.08 0.31 -0.51 4.44 4.20 2kc5A15 PRO 113 HB2 -0.02 0.11 -0.07 -0.04 2.28 2.25 2kc5A15 PRO 113 HB3 -0.01 0.01 0.09 -0.04 2.02 2.07 2kc5A15 PRO 113 HG2 -0.02 0.02 0.00 -0.04 2.03 1.98 2kc5A15 PRO 113 HG3 -0.01 0.04 0.05 -0.04 2.03 2.08 2kc5A15 PRO 113 HD2 -0.03 -0.16 0.23 -0.04 3.68 3.68 2kc5A15 PRO 113 HD3 -0.01 0.15 0.18 -0.04 3.65 3.93 2kc5A15 LEU 114 H -0.11 0.09 0.14 -0.55 8.37 7.95 2kc5A15 LEU 114 HA -0.06 0.07 0.50 -0.75 4.35 4.11 2kc5A15 LEU 114 HB2 -0.09 0.07 0.10 -0.04 1.64 1.68 2kc5A15 LEU 114 HB3 -0.05 -0.06 0.08 -0.04 1.64 1.56 2kc5A15 LEU 114 HG -0.04 0.19 -0.19 -0.04 1.64 1.55 2kc5A15 LEU 114 HD13 -0.04 -0.00 -0.13 -0.04 0.93 0.71 2kc5A15 LEU 114 HD23 -0.06 -0.00 -0.02 -0.04 0.89 0.77 2kc5A15 SER 115 H -0.03 0.13 0.09 -0.55 8.46 8.10 2kc5A15 SER 115 HA 0.02 0.08 0.57 -0.75 4.49 4.41 2kc5A15 SER 115 HB2 -0.00 -0.04 0.05 -0.04 3.95 3.92 2kc5A15 SER 115 HB3 0.02 -0.04 0.03 -0.04 3.93 3.90 2kc5A15 HIS 116 H 0.11 0.14 0.14 -0.55 8.41 8.27 2kc5A15 HIS 116 HA -0.01 0.11 0.23 -0.75 4.63 4.20 2kc5A15 HIS 116 HB2 -0.01 0.04 0.15 -0.04 3.26 3.40 2kc5A15 HIS 116 HB3 -0.01 -0.08 0.14 -0.04 3.20 3.21 2kc5A15 HIS 116 HD2 -0.00 0.01 0.03 -0.04 6.97 6.96 2kc5A15 HIS 116 HE1 -0.00 -0.01 -0.05 -0.04 7.75 7.65 2kc5A15 SER 117 H 0.13 0.03 -0.15 -0.55 8.46 7.92 2kc5A15 SER 117 HA -0.03 0.18 0.54 -0.75 4.49 4.43 2kc5A15 SER 117 HB2 0.07 -0.02 0.01 -0.04 3.95 3.98 2kc5A15 SER 117 HB3 0.07 0.01 0.12 -0.04 3.93 4.09 2kc5A15 MET 118 H -0.01 0.57 -0.33 -0.55 8.47 8.14 2kc5A15 MET 118 HA -0.00 0.01 0.70 -0.75 4.52 4.47 2kc5A15 MET 118 HB2 -0.01 -0.07 0.04 -0.04 2.15 2.07 2kc5A15 MET 118 HB3 -0.00 -0.09 -0.01 -0.04 2.03 1.88 2kc5A15 MET 118 HG2 -0.03 0.19 -0.02 -0.04 2.63 2.73 2kc5A15 MET 118 HG3 -0.02 0.08 -0.32 -0.04 2.56 2.26 2kc5A15 MET 118 HE3 -0.02 0.00 -0.21 -0.04 2.10 1.83 2kc5A15 SER 119 H -0.01 -0.05 0.22 -0.55 8.46 8.07 2kc5A15 SER 119 HA 0.00 0.39 0.77 -0.75 4.49 4.89 2kc5A15 SER 119 HB2 0.01 -0.13 0.10 -0.04 3.95 3.88 2kc5A15 SER 119 HB3 0.03 -0.04 0.20 -0.04 3.93 4.09 2kc5A15 ILE 120 H 0.03 0.25 0.18 -0.55 8.25 8.15 2kc5A15 ILE 120 HA -0.01 0.11 0.40 -0.75 4.18 3.92 2kc5A15 ILE 120 HB -0.03 -0.00 0.05 -0.04 1.89 1.87 2kc5A15 ILE 120 HG12 -0.01 -0.08 0.10 -0.04 1.49 1.47 2kc5A15 ILE 120 HG13 -0.04 -0.02 -0.14 -0.04 1.21 0.98 2kc5A15 ILE 120 HG23 0.05 0.01 -0.13 -0.04 0.93 0.81 2kc5A15 ILE 120 HD13 -0.05 0.02 -0.01 -0.04 0.88 0.80 2kc5A15 GLU 121 H -0.02 0.07 -0.30 -0.55 8.60 7.81 2kc5A15 GLU 121 HA -0.05 0.13 0.53 -0.75 4.29 4.15 2kc5A15 GLU 121 HB2 -0.02 -0.04 0.12 -0.04 2.09 2.11 2kc5A15 GLU 121 HB3 -0.02 0.06 0.04 -0.04 1.99 2.03 2kc5A15 GLU 121 HG2 -0.04 0.04 0.01 -0.04 2.34 2.32 2kc5A15 GLU 121 HG3 -0.03 -0.04 0.00 -0.04 2.34 2.23 2kc5A15 GLU 122 H -0.01 0.05 -0.04 -0.55 8.60 8.05 2kc5A15 GLU 122 HA -0.01 0.04 0.44 -0.75 4.29 4.01 2kc5A15 GLU 122 HB2 -0.01 0.06 0.16 -0.04 2.09 2.26 2kc5A15 GLU 122 HB3 -0.01 0.05 0.03 -0.04 1.99 2.03 2kc5A15 GLU 122 HG2 -0.00 0.07 0.04 -0.04 2.34 2.40 2kc5A15 GLU 122 HG3 -0.00 0.04 0.03 -0.04 2.34 2.36 2kc5A15 GLY 123 H -0.02 0.49 -0.22 -0.55 8.43 8.14 2kc5A15 GLY 123 HA2 -0.01 0.06 0.28 -0.51 4.01 3.83 2kc5A15 GLY 123 HA3 -0.01 0.08 0.26 -0.51 4.01 3.83 2kc5A15 GLN 124 H -0.05 0.51 -0.11 -0.55 8.47 8.28 2kc5A15 GLN 124 HA 0.07 0.03 0.33 -0.75 4.36 4.04 2kc5A15 GLN 124 HB2 -0.14 0.07 0.22 -0.04 2.15 2.27 2kc5A15 GLN 124 HB3 -0.28 -0.05 0.04 -0.04 2.02 1.70 2kc5A15 GLN 124 HG2 -0.97 -0.04 0.00 -0.04 2.40 1.35 2kc5A15 GLN 124 HG3 -0.23 0.07 0.09 -0.04 2.39 2.27 2kc5A15 GLN 124 HE21 -0.12 0.40 -0.06 -0.04 6.97 7.15 2kc5A15 GLN 124 HE22 -0.13 -0.07 -0.07 -0.04 7.69 7.39 2kc5A15 ARG 125 H -0.01 0.68 -0.03 -0.55 8.46 8.55 2kc5A15 ARG 125 HA 0.05 -0.01 0.30 -0.75 4.34 3.92 2kc5A15 ARG 125 HB2 0.00 0.05 0.10 -0.04 1.90 2.01 2kc5A15 ARG 125 HB3 0.01 -0.04 0.03 -0.04 1.80 1.76 2kc5A15 ARG 125 HG2 0.01 -0.03 0.03 -0.04 1.67 1.64 2kc5A15 ARG 125 HG3 -0.01 0.03 0.07 -0.04 1.67 1.72 2kc5A15 ARG 125 HD2 -0.01 -0.02 -0.03 -0.04 3.22 3.12 2kc5A15 ARG 125 HD3 -0.01 -0.04 -0.18 -0.04 3.22 2.95 2kc5A15 LEU 126 H 0.02 0.65 -0.32 -0.55 8.37 8.17 2kc5A15 LEU 126 HA -0.00 -0.02 0.56 -0.75 4.35 4.13 2kc5A15 LEU 126 HB2 -0.01 -0.01 0.07 -0.04 1.64 1.65 2kc5A15 LEU 126 HB3 -0.01 0.13 0.05 -0.04 1.64 1.76 2kc5A15 LEU 126 HG -0.04 -0.01 -0.06 -0.04 1.64 1.50 2kc5A15 LEU 126 HD13 -0.03 -0.03 -0.02 -0.04 0.93 0.82 2kc5A15 LEU 126 HD23 -0.03 -0.00 -0.08 -0.04 0.89 0.73 2kc5A15 THR 127 H 0.08 0.45 -0.22 -0.55 8.28 8.04 2kc5A15 THR 127 HA 0.00 0.06 0.47 -0.75 4.39 4.17 2kc5A15 THR 127 HB 0.25 0.01 0.06 -0.04 4.32 4.59 2kc5A15 THR 127 HG23 -0.07 -0.02 -0.25 -0.04 1.22 0.84 2kc5A15 ASP 128 H 0.15 0.46 -0.14 -0.55 8.40 8.33 2kc5A15 ASP 128 HA 0.33 0.01 0.36 -0.75 4.63 4.58 2kc5A15 ASP 128 HB2 0.25 -0.02 0.08 -0.04 2.71 2.99 2kc5A15 ASP 128 HB3 0.12 0.14 0.17 -0.04 2.70 3.10 2kc5A15 ASP 129 H 0.02 0.72 0.03 -0.55 8.40 8.63 2kc5A15 ASP 129 HA -0.05 -0.01 0.33 -0.75 4.63 4.15 2kc5A15 ASP 129 HB2 -0.00 0.03 0.11 -0.04 2.71 2.80 2kc5A15 ASP 129 HB3 -0.02 0.02 0.14 -0.04 2.70 2.80 2kc5A15 CYS 130 H -0.05 0.49 -0.46 -0.55 8.50 7.92 2kc5A15 CYS 130 HA -0.12 0.00 0.33 -0.75 4.58 4.04 2kc5A15 CYS 130 HB2 -0.08 0.14 0.14 -0.04 2.97 3.14 2kc5A15 CYS 130 HB3 -0.12 -0.07 -0.02 -0.04 2.97 2.72 2kc5A15 ALA 131 H -0.18 0.42 -0.27 -0.55 8.40 7.83 2kc5A15 ALA 131 HA -0.28 0.05 0.44 -0.75 4.34 3.79 2kc5A15 ALA 131 HB3 -0.83 0.01 -0.01 -0.04 1.41 0.54 2kc5A15 ARG 132 H -0.34 0.56 -0.04 -0.55 8.46 8.09 2kc5A15 ARG 132 HA -0.24 0.04 0.42 -0.75 4.34 3.80 2kc5A15 ARG 132 HB2 -0.08 0.03 0.02 -0.04 1.90 1.83 2kc5A15 ARG 132 HB3 -0.17 -0.06 0.07 -0.04 1.80 1.60 2kc5A15 ARG 132 HG2 -0.13 0.16 0.05 -0.04 1.67 1.72 2kc5A15 ARG 132 HG3 -0.07 0.04 -0.02 -0.04 1.67 1.58 2kc5A15 ARG 132 HD2 -0.01 -0.01 -0.05 -0.04 3.22 3.11 2kc5A15 ARG 132 HD3 -0.02 -0.05 -0.03 -0.04 3.22 3.08 2kc5A15 MET 133 H -0.15 0.59 -0.26 -0.55 8.47 8.10 2kc5A15 MET 133 HA -0.06 -0.01 0.46 -0.75 4.52 4.16 2kc5A15 MET 133 HB2 -0.09 -0.04 0.08 -0.04 2.15 2.06 2kc5A15 MET 133 HB3 -0.18 0.14 0.20 -0.04 2.03 2.15 2kc5A15 MET 133 HG2 -0.18 -0.04 0.01 -0.04 2.63 2.38 2kc5A15 MET 133 HG3 -0.14 -0.06 -0.01 -0.04 2.56 2.31 2kc5A15 MET 133 HE3 -0.23 0.01 0.04 -0.04 2.10 1.88 2kc5A15 ILE 134 H -0.23 0.45 -0.14 -0.55 8.25 7.78 2kc5A15 ILE 134 HA -0.20 0.05 0.53 -0.75 4.18 3.81 2kc5A15 ILE 134 HB -0.13 -0.05 0.05 -0.04 1.89 1.73 2kc5A15 ILE 134 HG12 -0.22 0.20 0.28 -0.04 1.49 1.71 2kc5A15 ILE 134 HG13 -0.29 -0.01 -0.01 -0.04 1.21 0.86 2kc5A15 ILE 134 HG23 -0.22 0.01 -0.02 -0.04 0.93 0.66 2kc5A15 ILE 134 HD13 -0.05 -0.03 0.02 -0.04 0.88 0.78 2kc5A15 LEU 135 H -0.23 0.55 -0.03 -0.55 8.37 8.12 2kc5A15 LEU 135 HA -0.27 0.00 0.55 -0.75 4.35 3.89 2kc5A15 LEU 135 HB2 -0.09 0.12 0.17 -0.04 1.64 1.80 2kc5A15 LEU 135 HB3 0.05 -0.01 -0.02 -0.04 1.64 1.62 2kc5A15 LEU 135 HG -0.33 0.12 -0.17 -0.04 1.64 1.22 2kc5A15 LEU 135 HD13 -0.09 -0.02 -0.16 -0.04 0.93 0.61 2kc5A15 LEU 135 HD23 -0.15 -0.03 -0.05 -0.04 0.89 0.62 2kc5A15 SER 136 H -0.03 0.50 -0.29 -0.55 8.46 8.10 2kc5A15 SER 136 HA 0.05 0.06 0.28 -0.75 4.49 4.12 2kc5A15 SER 136 HB2 0.12 0.09 0.13 -0.04 3.95 4.25 2kc5A15 SER 136 HB3 0.10 -0.05 0.11 -0.04 3.93 4.05 2kc5A15 LEU 137 H 0.03 0.20 -0.36 -0.55 8.37 7.70 2kc5A15 LEU 137 HA 0.04 0.06 0.60 -0.75 4.35 4.30 2kc5A15 LEU 137 HB2 0.12 -0.03 -0.15 -0.04 1.64 1.54 2kc5A15 LEU 137 HB3 0.07 0.04 -0.01 -0.04 1.64 1.69 2kc5A15 LEU 137 HG 0.10 0.11 -0.46 -0.04 1.64 1.34 2kc5A15 LEU 137 HD13 0.07 -0.02 -0.03 -0.04 0.93 0.91 2kc5A15 LEU 137 HD23 0.04 -0.01 0.05 -0.04 0.89 0.93 2kc5A15 PRO 138 HA 0.03 0.03 0.55 -0.51 4.44 4.55 2kc5A15 PRO 138 HB2 0.05 0.09 0.05 -0.04 2.28 2.42 2kc5A15 PRO 138 HB3 0.03 -0.01 0.11 -0.04 2.02 2.11 2kc5A15 PRO 138 HG2 0.04 0.07 -0.02 -0.04 2.03 2.08 2kc5A15 PRO 138 HG3 0.03 0.02 0.05 -0.04 2.03 2.08 2kc5A15 PRO 138 HD2 0.04 0.13 0.20 -0.04 3.68 4.00 2kc5A15 PRO 138 HD3 0.03 0.12 0.11 -0.04 3.65 3.87 2kc5A15 VAL 139 H 0.08 0.05 0.14 -0.55 8.24 7.95 2kc5A15 VAL 139 HA 0.15 0.06 0.41 -0.75 4.13 4.00 2kc5A15 VAL 139 HB 0.14 -0.00 0.07 -0.04 2.12 2.29 2kc5A15 VAL 139 HG13 0.26 -0.01 0.04 -0.04 0.97 1.22 2kc5A15 VAL 139 HG23 0.26 0.01 0.06 -0.04 0.95 1.24 2kc5A15 THR 140 H 0.16 0.09 0.20 -0.55 8.28 8.17 2kc5A15 THR 140 HA 0.07 0.13 0.78 -0.75 4.39 4.62 2kc5A15 THR 140 HB 0.12 -0.08 0.10 -0.04 4.32 4.42 2kc5A15 THR 140 HG23 0.04 0.00 -0.17 -0.04 1.22 1.06 2kc5A15 ASN 141 H 0.06 0.17 0.14 -0.55 8.53 8.35 2kc5A15 ASN 141 HA 0.11 0.10 0.73 -0.75 4.76 4.95 2kc5A15 ASN 141 HB2 0.06 -0.04 0.10 -0.04 2.88 2.96 2kc5A15 ASN 141 HB3 0.05 -0.02 0.13 -0.04 2.79 2.91 2kc5A15 ASN 141 HD21 0.04 -0.05 -0.18 -0.04 7.03 6.79 2kc5A15 ASN 141 HD22 0.04 0.01 -0.06 -0.04 7.74 7.69 2kc5A15 PRO 142 HA 0.02 0.08 0.30 -0.51 4.44 4.32 2kc5A15 PRO 142 HB2 0.06 -0.00 0.11 -0.04 2.28 2.41 2kc5A15 PRO 142 HB3 -0.05 0.07 0.12 -0.04 2.02 2.12 2kc5A15 PRO 142 HG2 0.28 0.04 0.15 -0.04 2.03 2.46 2kc5A15 PRO 142 HG3 0.07 -0.07 0.20 -0.04 2.03 2.19 2kc5A15 PRO 142 HD2 0.16 0.08 0.24 -0.04 3.68 4.12 2kc5A15 PRO 142 HD3 0.20 0.17 0.36 -0.04 3.65 4.33 2kc5A15 ASP 143 H -0.01 0.32 0.26 -0.55 8.40 8.43 2kc5A15 ASP 143 HA -0.01 0.05 0.55 -0.75 4.63 4.47 2kc5A15 ASP 143 HB2 0.00 0.09 -0.08 -0.04 2.71 2.68 2kc5A15 ASP 143 HB3 -0.01 0.00 0.00 -0.04 2.70 2.66 2kc5A15 VAL 144 H -0.05 0.27 0.19 -0.55 8.24 8.10 2kc5A15 VAL 144 HA -0.05 0.13 0.60 -0.75 4.13 4.07 2kc5A15 VAL 144 HB -0.04 0.07 -0.04 -0.04 2.12 2.07 2kc5A15 VAL 144 HG13 -0.03 -0.01 -0.04 -0.04 0.97 0.85 2kc5A15 VAL 144 HG23 -0.04 0.03 0.03 -0.04 0.95 0.94 2kc5A15 PRO 145 HA -0.17 0.04 0.50 -0.51 4.44 4.30 2kc5A15 PRO 145 HB2 -0.03 0.08 -0.11 -0.04 2.28 2.18 2kc5A15 PRO 145 HB3 -0.04 -0.00 0.10 -0.04 2.02 2.04 2kc5A15 PRO 145 HG2 -0.03 0.06 0.05 -0.04 2.03 2.06 2kc5A15 PRO 145 HG3 -0.05 0.02 0.05 -0.04 2.03 2.02 2kc5A15 PRO 145 HD2 -0.04 0.13 0.18 -0.04 3.68 3.91 2kc5A15 PRO 145 HD3 -0.05 0.15 0.12 -0.04 3.65 3.83 2kc5A15 HIS 146 H -0.18 0.09 0.14 -0.55 8.41 7.92 2kc5A15 HIS 146 HA 0.00 0.06 0.55 -0.75 4.63 4.48 2kc5A15 HIS 146 HB2 0.00 0.01 0.18 -0.04 3.26 3.41 2kc5A15 HIS 146 HB3 0.00 -0.02 0.08 -0.04 3.20 3.21 2kc5A15 HIS 146 HD2 0.00 0.02 0.04 -0.04 6.97 6.99 2kc5A15 HIS 146 HE1 0.00 0.00 0.03 -0.04 7.75 7.74 2kc5A15 ALA 147 H 0.06 0.18 0.24 -0.55 8.40 8.34 2kc5A15 ALA 147 HA 0.02 0.10 0.43 -0.75 4.34 4.14 2kc5A15 ALA 147 HB3 0.01 0.03 0.08 -0.04 1.41 1.49 2kc5A15 GLY 148 H 0.06 -0.05 -0.11 -0.55 8.43 7.79 2kc5A15 GLY 148 HA2 0.02 -0.01 0.26 -0.51 4.01 3.78 2kc5A15 GLY 148 HA3 0.02 0.10 0.53 -0.51 4.01 4.14 2kc5A15 ARG 149 H 0.01 0.26 0.16 -0.55 8.46 8.35 2kc5A15 ARG 149 HA 0.01 0.12 0.54 -0.75 4.34 4.26 2kc5A15 ARG 149 HB2 0.02 0.02 -0.18 -0.04 1.90 1.72 2kc5A15 ARG 149 HB3 0.01 -0.03 -0.01 -0.04 1.80 1.73 2kc5A15 ARG 149 HG2 0.02 0.22 0.00 -0.04 1.67 1.86 2kc5A15 ARG 149 HG3 0.02 -0.01 0.10 -0.04 1.67 1.73 2kc5A15 ARG 149 HD2 0.01 -0.02 -0.02 -0.04 3.22 3.16 2kc5A15 ARG 149 HD3 0.01 -0.02 -0.02 -0.04 3.22 3.15 2kc5A15 ARG 150 H 0.01 0.12 0.09 -0.55 8.46 8.14 2kc5A15 ARG 150 HA 0.01 0.08 0.59 -0.75 4.34 4.27 2kc5A15 ARG 150 HB2 0.01 -0.01 -0.02 -0.04 1.90 1.84 2kc5A15 ARG 150 HB3 0.01 0.06 0.02 -0.04 1.80 1.85 2kc5A15 ARG 150 HG2 0.01 -0.01 0.03 -0.04 1.67 1.65 2kc5A15 ARG 150 HG3 0.01 0.02 0.01 -0.04 1.67 1.67 2kc5A15 ARG 150 HD2 0.01 0.00 0.03 -0.04 3.22 3.22 2kc5A15 ARG 150 HD3 0.01 0.00 -0.07 -0.04 3.22 3.12 2kc5A15 ALA 151 H 0.01 0.11 0.16 -0.55 8.40 8.14 2kc5A15 ALA 151 HA 0.01 0.10 0.70 -0.75 4.34 4.40 2kc5A15 ALA 151 HB3 0.01 0.00 0.12 -0.04 1.41 1.50 2kc5A15 LEU 152 H 0.02 0.33 0.23 -0.55 8.37 8.41 2kc5A15 LEU 152 HA 0.02 0.09 0.43 -0.75 4.35 4.14 2kc5A15 LEU 152 HB2 0.03 -0.01 0.09 -0.04 1.64 1.71 2kc5A15 LEU 152 HB3 0.02 0.05 -0.25 -0.04 1.64 1.42 2kc5A15 LEU 152 HG 0.05 -0.04 -0.36 -0.04 1.64 1.26 2kc5A15 LEU 152 HD13 0.05 -0.00 -0.09 -0.04 0.93 0.84 2kc5A15 LEU 152 HD23 0.03 0.00 -0.08 -0.04 0.89 0.80 2kc5A15 LEU 153 H 0.03 0.31 0.16 -0.55 8.37 8.31 2kc5A15 LEU 153 HA 0.06 0.08 0.58 -0.75 4.35 4.32 2kc5A15 LEU 153 HB2 0.02 0.01 -0.10 -0.04 1.64 1.53 2kc5A15 LEU 153 HB3 0.01 0.04 0.02 -0.04 1.64 1.67 2kc5A15 LEU 153 HG 0.04 0.23 -0.36 -0.04 1.64 1.50 2kc5A15 LEU 153 HD13 0.05 -0.04 0.05 -0.04 0.93 0.95 2kc5A15 LEU 153 HD23 0.01 -0.03 -0.04 -0.04 0.89 0.79 2kc5A15 PHE 154 H 0.18 0.14 0.09 -0.55 8.34 8.20 2kc5A15 PHE 154 HA 0.00 0.07 0.77 -0.75 4.62 4.71 2kc5A15 PHE 154 HB2 0.00 0.01 0.09 -0.04 3.15 3.21 2kc5A15 PHE 154 HB3 0.00 -0.01 0.14 -0.04 3.06 3.15 2kc5A15 PHE 154 HD2 0.00 -0.00 -0.05 -0.04 7.28 7.19 2kc5A15 PHE 154 HE2 0.00 0.00 -0.03 -0.04 7.38 7.31 2kc5A15 PHE 154 HZ 0.00 0.00 -0.02 -0.04 7.32 7.27 2kc5A15 GLY 155 H -0.45 0.12 0.16 -0.55 8.43 7.72 2kc5A15 GLY 155 HA2 -0.27 0.02 0.30 -0.51 4.01 3.56 2kc5A15 GLY 155 HA3 -0.26 0.04 0.48 -0.51 4.01 3.76 2kc5A15 ARG 156 H -0.07 0.28 0.16 -0.55 8.46 8.27 2kc5A15 ARG 156 HA -0.02 0.10 0.39 -0.75 4.34 4.06 2kc5A15 ARG 156 HB2 -0.04 0.08 -0.15 -0.04 1.90 1.75 2kc5A15 ARG 156 HB3 -0.03 -0.03 -0.05 -0.04 1.80 1.64 2kc5A15 ARG 156 HG2 -0.01 0.15 -0.03 -0.04 1.67 1.74 2kc5A15 ARG 156 HG3 -0.01 -0.02 0.09 -0.04 1.67 1.68 2kc5A15 ARG 156 HD2 -0.02 -0.02 -0.05 -0.04 3.22 3.09 2kc5A15 ARG 156 HD3 -0.01 -0.01 -0.01 -0.04 3.22 3.15 2kc5A15 ARG 157 H -0.00 0.15 0.10 -0.55 8.46 8.16 2kc5A15 ARG 157 HA 0.00 0.06 0.55 -0.75 4.34 4.19 2kc5A15 ARG 157 HB2 0.01 0.05 0.11 -0.04 1.90 2.03 2kc5A15 ARG 157 HB3 0.00 0.02 0.11 -0.04 1.80 1.90 2kc5A15 ARG 157 HG2 0.00 -0.27 -0.08 -0.04 1.67 1.28 2kc5A15 ARG 157 HG3 0.01 0.02 0.03 -0.04 1.67 1.69 2kc5A15 ARG 157 HD2 0.01 0.00 0.01 -0.04 3.22 3.20 2kc5A15 ARG 157 HD3 0.00 -0.02 0.01 -0.04 3.22 3.17 2kc5A15 SER 158 H -0.00 0.17 0.19 -0.55 8.46 8.27 2kc5A15 SER 158 HA -0.01 0.17 0.34 -0.75 4.49 4.24 2kc5A15 SER 158 HB2 -0.00 -0.12 0.07 -0.04 3.95 3.86 2kc5A15 SER 158 HB3 -0.00 0.04 0.17 -0.04 3.93 4.09 2kc5A15 GLY 159 H -0.00 0.10 -0.58 -0.55 8.43 7.40 2kc5A15 GLY 159 HA2 0.00 0.05 0.30 -0.51 4.01 3.85 2kc5A15 GLY 159 HA3 -0.00 0.12 0.47 -0.51 4.01 4.10 2kc5A15 GLU 160 H -0.00 0.51 -0.18 -0.55 8.60 8.38 2kc5A15 GLU 160 HA 0.00 0.12 0.38 -0.75 4.29 4.03 2kc5A15 GLU 160 HB2 0.00 0.00 0.03 -0.04 2.09 2.08 2kc5A15 GLU 160 HB3 0.00 -0.01 0.05 -0.04 1.99 1.98 2kc5A15 GLU 160 HG2 -0.00 0.01 0.00 -0.04 2.34 2.31 2kc5A15 GLU 160 HG3 -0.00 0.04 0.07 -0.04 2.34 2.41 2kc5A15 ASN 161 H 0.00 -0.05 -0.42 -0.55 8.53 7.51 2kc5A15 ASN 161 HA 0.00 0.07 0.51 -0.75 4.76 4.59 2kc5A15 ASN 161 HB2 0.00 0.01 0.05 -0.04 2.88 2.90 2kc5A15 ASN 161 HB3 0.01 -0.10 0.02 -0.04 2.79 2.68 2kc5A15 ASN 161 HD21 0.01 -0.06 -0.02 -0.04 7.03 6.92 2kc5A15 ASN 161 HD22 0.02 0.05 -0.04 -0.04 7.74 7.73 2kc5A15 ALA 162 H 0.01 0.07 0.06 -0.55 8.40 7.99 2kc5A15 ALA 162 HA 0.01 0.16 0.40 -0.75 4.34 4.15 2kc5A15 ALA 162 HB3 0.00 0.04 -0.06 -0.04 1.41 1.36