============================================================================= 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 -10.253 -9.554 -20.438 -99.200 -91.000 PHE 20 1.000 -8.510 -11.678 -4.637 -99.200 -91.000 HIS 29 0.900 1.924 -8.558 7.168 -99.200 -91.000 PHE 33 1.000 4.534 -19.866 9.763 -99.200 -91.000 HIS 35 0.900 -2.371 -25.184 5.405 -99.200 -91.000 TYR 41 0.840 -13.696 -23.498 -6.711 -99.200 -91.000 PHE 45 1.000 -21.745 -19.702 -11.779 -99.200 -91.000 PHE 48 1.000 -26.809 -10.896 -15.159 -99.200 -91.000 TRP 52 1.040 -16.799 -14.637 -20.609 -99.200 -91.000 TRP6 52 1.020 -18.177 -16.359 -21.559 -99.200 -91.000 TRP 60 1.040 -9.323 -12.646 2.046 -99.200 -91.000 TRP6 60 1.020 -9.744 -10.390 1.346 -99.200 -91.000 PHE 67 1.000 -13.739 -12.324 -14.467 -99.200 -91.000 TRP 74 1.040 -16.898 -3.776 -21.433 -99.200 -91.000 TRP6 74 1.020 -16.887 -3.323 -19.078 -99.200 -91.000 TYR 89 0.840 -28.946 -11.353 -3.381 -99.200 -91.000 PHE 94 1.000 -21.435 -7.276 -9.397 -99.200 -91.000 TYR 105 0.840 -11.478 -8.325 -10.547 -99.200 -91.000 HIS 116 0.900 -19.626 -21.021 14.070 -99.200 -91.000 HIS 146 0.900 -6.821 -19.010 -16.693 -99.200 -91.000 PHE 154 1.000 1.141 1.504 -9.721 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kc5A19 MET 1 HA 0.01 -0.05 0.21 -0.75 4.52 3.94 2kc5A19 MET 1 HB2 0.01 -0.00 0.07 -0.04 2.15 2.19 2kc5A19 MET 1 HB3 0.01 -0.09 0.12 -0.04 2.03 2.03 2kc5A19 MET 1 HG2 0.01 -0.01 -0.01 -0.04 2.63 2.57 2kc5A19 MET 1 HG3 0.01 -0.01 -0.16 -0.04 2.56 2.36 2kc5A19 MET 1 HE3 0.01 -0.01 -0.03 -0.04 2.10 2.03 2kc5A19 THR 2 H 0.01 0.07 0.11 -0.55 8.28 7.92 2kc5A19 THR 2 HA 0.01 0.07 0.56 -0.75 4.39 4.28 2kc5A19 THR 2 HB 0.01 -0.01 -0.00 -0.04 4.32 4.27 2kc5A19 THR 2 HG23 0.01 -0.00 0.00 -0.04 1.22 1.19 2kc5A19 GLU 3 H 0.01 0.11 0.09 -0.55 8.60 8.26 2kc5A19 GLU 3 HA 0.02 0.20 0.66 -0.75 4.29 4.42 2kc5A19 GLU 3 HB2 0.00 -0.03 0.22 -0.04 2.09 2.24 2kc5A19 GLU 3 HB3 0.01 0.03 0.22 -0.04 1.99 2.20 2kc5A19 GLU 3 HG2 0.01 0.07 -0.01 -0.04 2.34 2.37 2kc5A19 GLU 3 HG3 0.01 -0.00 0.03 -0.04 2.34 2.33 2kc5A19 GLU 4 H 0.03 0.63 -0.27 -0.55 8.60 8.44 2kc5A19 GLU 4 HA 0.05 0.23 0.80 -0.75 4.29 4.63 2kc5A19 GLU 4 HB2 0.02 -0.06 -0.18 -0.04 2.09 1.83 2kc5A19 GLU 4 HB3 0.03 0.05 -0.08 -0.04 1.99 1.95 2kc5A19 GLU 4 HG2 0.01 0.15 -0.20 -0.04 2.34 2.26 2kc5A19 GLU 4 HG3 0.01 -0.20 -0.51 -0.04 2.34 1.60 2kc5A19 ILE 5 H 0.11 0.71 0.14 -0.55 8.25 8.65 2kc5A19 ILE 5 HA 0.04 0.10 0.73 -0.75 4.18 4.29 2kc5A19 ILE 5 HB 0.18 -0.04 -0.08 -0.04 1.89 1.91 2kc5A19 ILE 5 HG12 0.15 0.05 -0.23 -0.04 1.49 1.41 2kc5A19 ILE 5 HG13 0.20 0.02 -0.71 -0.04 1.21 0.68 2kc5A19 ILE 5 HG23 0.03 0.05 -0.02 -0.04 0.93 0.95 2kc5A19 ILE 5 HD13 0.34 -0.05 -0.05 -0.04 0.88 1.09 2kc5A19 ALA 6 H -0.09 0.14 0.12 -0.55 8.40 8.03 2kc5A19 ALA 6 HA -0.08 0.08 0.82 -0.75 4.34 4.41 2kc5A19 ALA 6 HB3 -0.10 -0.00 0.11 -0.04 1.41 1.38 2kc5A19 GLY 7 H -0.12 0.47 0.34 -0.55 8.43 8.58 2kc5A19 GLY 7 HA2 -0.41 -0.02 0.32 -0.51 4.01 3.39 2kc5A19 GLY 7 HA3 -0.14 0.15 0.29 -0.51 4.01 3.79 2kc5A19 PHE 8 H -0.03 0.60 0.08 -0.55 8.34 8.44 2kc5A19 PHE 8 HA 0.05 0.02 0.50 -0.75 4.62 4.43 2kc5A19 PHE 8 HB2 0.17 0.12 0.05 -0.04 3.15 3.45 2kc5A19 PHE 8 HB3 0.01 -0.01 0.06 -0.04 3.06 3.08 2kc5A19 PHE 8 HD2 0.01 0.01 0.05 -0.04 7.28 7.31 2kc5A19 PHE 8 HE2 0.00 -0.01 0.04 -0.04 7.38 7.37 2kc5A19 PHE 8 HZ 0.03 -0.09 0.04 -0.04 7.32 7.26 2kc5A19 GLN 9 H 0.18 0.13 0.14 -0.55 8.47 8.39 2kc5A19 GLN 9 HA 0.29 0.05 0.37 -0.75 4.36 4.32 2kc5A19 GLN 9 HB2 0.04 -0.01 0.06 -0.04 2.15 2.20 2kc5A19 GLN 9 HB3 0.07 -0.01 0.04 -0.04 2.02 2.08 2kc5A19 GLN 9 HG2 0.05 -0.01 0.03 -0.04 2.40 2.42 2kc5A19 GLN 9 HG3 0.09 -0.02 0.02 -0.04 2.39 2.44 2kc5A19 GLN 9 HE21 0.03 -0.06 0.02 -0.04 6.97 6.92 2kc5A19 GLN 9 HE22 0.01 0.05 0.03 -0.04 7.69 7.74 2kc5A19 THR 10 H 0.04 0.19 -0.18 -0.55 8.28 7.78 2kc5A19 THR 10 HA -1.50 0.12 0.25 -0.75 4.39 2.50 2kc5A19 THR 10 HB -0.50 0.17 -0.02 -0.04 4.32 3.93 2kc5A19 THR 10 HG23 -0.20 -0.04 -0.23 -0.04 1.22 0.70 2kc5A19 SER 11 H -0.63 0.17 0.12 -0.55 8.46 7.57 2kc5A19 SER 11 HA -0.71 0.15 0.37 -0.75 4.49 3.55 2kc5A19 SER 11 HB2 -0.24 -0.08 0.10 -0.04 3.95 3.69 2kc5A19 SER 11 HB3 -0.27 0.03 -0.08 -0.04 3.93 3.56 2kc5A19 PRO 12 HA -0.11 0.12 0.47 -0.51 4.44 4.40 2kc5A19 PRO 12 HB2 -0.40 -0.03 0.12 -0.04 2.28 1.92 2kc5A19 PRO 12 HB3 -0.27 0.04 0.10 -0.04 2.02 1.85 2kc5A19 PRO 12 HG2 -0.70 0.06 0.02 -0.04 2.03 1.38 2kc5A19 PRO 12 HG3 -0.67 0.10 0.03 -0.04 2.03 1.44 2kc5A19 PRO 12 HD2 -2.27 0.09 0.08 -0.04 3.68 1.54 2kc5A19 PRO 12 HD3 -1.01 0.27 0.20 -0.04 3.65 3.07 2kc5A19 LYS 13 H -0.18 0.70 -0.43 -0.55 8.42 7.95 2kc5A19 LYS 13 HA -0.17 0.08 0.10 -0.75 4.32 3.58 2kc5A19 LYS 13 HB2 -0.19 0.07 -0.00 -0.04 1.87 1.70 2kc5A19 LYS 13 HB3 -0.26 -0.04 0.14 -0.04 1.79 1.58 2kc5A19 LYS 13 HG2 -0.25 -0.05 -0.14 -0.04 1.46 0.98 2kc5A19 LYS 13 HG3 -0.22 0.06 -0.12 -0.04 1.46 1.13 2kc5A19 LYS 13 HD2 -0.18 -0.02 -0.07 -0.04 1.69 1.38 2kc5A19 LYS 13 HD3 -0.18 -0.02 0.02 -0.04 1.68 1.46 2kc5A19 LYS 13 HE2 -0.19 -0.06 0.05 -0.04 2.99 2.74 2kc5A19 LYS 13 HE3 -0.26 0.29 0.17 -0.04 2.99 3.14 2kc5A19 ALA 14 H -0.92 0.16 -0.04 -0.55 8.40 7.05 2kc5A19 ALA 14 HA -0.26 0.09 0.38 -0.75 4.34 3.79 2kc5A19 ALA 14 HB3 -0.55 0.03 0.07 -0.04 1.41 0.92 2kc5A19 GLN 15 H -0.26 0.06 -0.31 -0.55 8.47 7.41 2kc5A19 GLN 15 HA -0.05 0.05 0.36 -0.75 4.36 3.97 2kc5A19 GLN 15 HB2 0.08 -0.03 0.08 -0.04 2.15 2.23 2kc5A19 GLN 15 HB3 -0.08 0.02 -0.03 -0.04 2.02 1.89 2kc5A19 GLN 15 HG2 -0.01 -0.03 -0.04 -0.04 2.40 2.28 2kc5A19 GLN 15 HG3 0.17 0.03 -0.03 -0.04 2.39 2.52 2kc5A19 GLN 15 HE21 -0.11 -0.14 -0.01 -0.04 6.97 6.67 2kc5A19 GLN 15 HE22 -0.25 0.01 -0.05 -0.04 7.69 7.36 2kc5A19 VAL 16 H -0.12 0.72 -0.11 -0.55 8.24 8.19 2kc5A19 VAL 16 HA -0.02 -0.00 0.38 -0.75 4.13 3.74 2kc5A19 VAL 16 HB 0.01 0.11 0.01 -0.04 2.12 2.21 2kc5A19 VAL 16 HG13 0.29 -0.01 -0.15 -0.04 0.97 1.06 2kc5A19 VAL 16 HG23 -0.04 0.00 -0.08 -0.04 0.95 0.79 2kc5A19 GLN 17 H -0.06 0.51 -0.19 -0.55 8.47 8.18 2kc5A19 GLN 17 HA 0.08 0.01 0.23 -0.75 4.36 3.93 2kc5A19 GLN 17 HB2 -0.10 0.05 0.08 -0.04 2.15 2.14 2kc5A19 GLN 17 HB3 -0.07 0.06 0.18 -0.04 2.02 2.14 2kc5A19 GLN 17 HG2 0.03 -0.01 -0.13 -0.04 2.40 2.24 2kc5A19 GLN 17 HG3 0.02 -0.03 -0.21 -0.04 2.39 2.13 2kc5A19 GLN 17 HE21 0.11 0.54 0.27 -0.04 6.97 7.84 2kc5A19 GLN 17 HE22 0.12 -0.09 0.08 -0.04 7.69 7.76 2kc5A19 ALA 18 H -0.04 0.76 -0.00 -0.55 8.40 8.56 2kc5A19 ALA 18 HA 0.01 0.01 0.35 -0.75 4.34 3.96 2kc5A19 ALA 18 HB3 -0.03 0.01 0.09 -0.04 1.41 1.44 2kc5A19 ALA 19 H -0.05 0.59 -0.16 -0.55 8.40 8.23 2kc5A19 ALA 19 HA -0.10 0.02 0.50 -0.75 4.34 4.01 2kc5A19 ALA 19 HB3 -0.21 0.02 0.11 -0.04 1.41 1.29 2kc5A19 PHE 20 H 0.05 0.68 -0.11 -0.55 8.34 8.40 2kc5A19 PHE 20 HA 0.15 -0.05 0.52 -0.75 4.62 4.48 2kc5A19 PHE 20 HB2 0.05 0.18 0.11 -0.04 3.15 3.45 2kc5A19 PHE 20 HB3 0.14 -0.06 0.04 -0.04 3.06 3.14 2kc5A19 PHE 20 HD2 0.25 0.05 -0.01 -0.04 7.28 7.53 2kc5A19 PHE 20 HE2 0.31 -0.01 -0.08 -0.04 7.38 7.57 2kc5A19 PHE 20 HZ 0.21 -0.01 -0.09 -0.04 7.32 7.38 2kc5A19 GLU 21 H 0.12 0.64 -0.10 -0.55 8.60 8.71 2kc5A19 GLU 21 HA 0.14 -0.00 0.54 -0.75 4.29 4.21 2kc5A19 GLU 21 HB2 0.08 0.10 0.14 -0.04 2.09 2.37 2kc5A19 GLU 21 HB3 0.05 0.09 0.15 -0.04 1.99 2.24 2kc5A19 GLU 21 HG2 0.08 -0.05 0.14 -0.04 2.34 2.47 2kc5A19 GLU 21 HG3 0.05 -0.03 0.06 -0.04 2.34 2.38 2kc5A19 GLU 22 H 0.02 0.38 -0.35 -0.55 8.60 8.11 2kc5A19 GLU 22 HA 0.02 0.09 0.57 -0.75 4.29 4.21 2kc5A19 GLU 22 HB2 -0.01 0.01 0.10 -0.04 2.09 2.16 2kc5A19 GLU 22 HB3 -0.03 0.16 0.27 -0.04 1.99 2.34 2kc5A19 GLU 22 HG2 -0.02 -0.03 -0.13 -0.04 2.34 2.11 2kc5A19 GLU 22 HG3 -0.01 -0.03 0.04 -0.04 2.34 2.30 2kc5A19 ILE 23 H -0.01 0.71 0.17 -0.55 8.25 8.57 2kc5A19 ILE 23 HA -0.02 0.01 0.32 -0.75 4.18 3.74 2kc5A19 ILE 23 HB 0.04 0.02 0.15 -0.04 1.89 2.07 2kc5A19 ILE 23 HG12 -0.07 -0.04 0.03 -0.04 1.49 1.36 2kc5A19 ILE 23 HG13 -0.12 0.08 0.10 -0.04 1.21 1.22 2kc5A19 ILE 23 HG23 0.14 -0.01 -0.06 -0.04 0.93 0.95 2kc5A19 ILE 23 HD13 -0.52 -0.03 -0.13 -0.04 0.88 0.16 2kc5A19 ALA 24 H 0.22 0.69 -0.11 -0.55 8.40 8.65 2kc5A19 ALA 24 HA -0.10 -0.01 0.33 -0.75 4.34 3.80 2kc5A19 ALA 24 HB3 0.32 0.00 0.10 -0.04 1.41 1.79 2kc5A19 ARG 25 H 0.02 0.24 -0.60 -0.55 8.46 7.57 2kc5A19 ARG 25 HA -0.06 0.08 0.48 -0.75 4.34 4.09 2kc5A19 ARG 25 HB2 0.00 0.05 0.09 -0.04 1.90 2.00 2kc5A19 ARG 25 HB3 0.00 0.13 0.20 -0.04 1.80 2.10 2kc5A19 ARG 25 HG2 -0.02 -0.08 -0.23 -0.04 1.67 1.29 2kc5A19 ARG 25 HG3 -0.05 -0.02 -0.01 -0.04 1.67 1.54 2kc5A19 ARG 25 HD2 0.01 -0.06 0.04 -0.04 3.22 3.16 2kc5A19 ARG 25 HD3 -0.00 -0.10 0.03 -0.04 3.22 3.10 2kc5A19 ARG 26 H -0.04 0.57 -0.02 -0.55 8.46 8.42 2kc5A19 ARG 26 HA -0.02 -0.04 0.42 -0.75 4.34 3.95 2kc5A19 ARG 26 HB2 -0.03 0.08 0.14 -0.04 1.90 2.05 2kc5A19 ARG 26 HB3 -0.07 0.09 0.13 -0.04 1.80 1.91 2kc5A19 ARG 26 HG2 -0.01 -0.03 0.01 -0.04 1.67 1.60 2kc5A19 ARG 26 HG3 0.03 -0.03 0.05 -0.04 1.67 1.67 2kc5A19 ARG 26 HD2 0.02 -0.02 0.04 -0.04 3.22 3.22 2kc5A19 ARG 26 HD3 -0.00 0.02 -0.00 -0.04 3.22 3.19 2kc5A19 SER 27 H -0.20 0.51 -0.25 -0.55 8.46 7.97 2kc5A19 SER 27 HA -0.35 0.00 0.41 -0.75 4.49 3.79 2kc5A19 SER 27 HB2 -0.39 0.17 0.03 -0.04 3.95 3.72 2kc5A19 SER 27 HB3 -0.41 -0.06 0.11 -0.04 3.93 3.52 2kc5A19 MET 28 H -0.21 0.47 -0.85 -0.55 8.47 7.33 2kc5A19 MET 28 HA -0.22 0.10 0.71 -0.75 4.52 4.35 2kc5A19 MET 28 HB2 -0.15 0.09 0.03 -0.04 2.15 2.08 2kc5A19 MET 28 HB3 -0.18 -0.08 0.10 -0.04 2.03 1.82 2kc5A19 MET 28 HG2 -0.15 -0.00 -0.10 -0.04 2.63 2.34 2kc5A19 MET 28 HG3 -0.16 0.10 -0.24 -0.04 2.56 2.21 2kc5A19 MET 28 HE3 -0.05 -0.03 -0.05 -0.04 2.10 1.93 2kc5A19 HIS 29 H -0.45 0.31 -0.19 -0.55 8.41 7.54 2kc5A19 HIS 29 HA -0.08 0.01 0.41 -0.75 4.63 4.22 2kc5A19 HIS 29 HB2 -0.04 -0.09 0.08 -0.04 3.26 3.17 2kc5A19 HIS 29 HB3 -0.06 0.12 0.20 -0.04 3.20 3.42 2kc5A19 HIS 29 HD2 -0.05 -0.01 0.06 -0.04 6.97 6.92 2kc5A19 HIS 29 HE1 -0.04 -0.03 -0.02 -0.04 7.75 7.62 2kc5A19 ASP 30 H 0.05 0.14 0.15 -0.55 8.40 8.19 2kc5A19 ASP 30 HA 0.03 0.01 0.42 -0.75 4.63 4.33 2kc5A19 ASP 30 HB2 -0.00 -0.03 0.04 -0.04 2.71 2.67 2kc5A19 ASP 30 HB3 0.05 0.21 0.28 -0.04 2.70 3.19 2kc5A19 LEU 31 H -0.08 0.60 -0.96 -0.55 8.37 7.38 2kc5A19 LEU 31 HA -0.67 0.06 0.68 -0.75 4.35 3.67 2kc5A19 LEU 31 HB2 -0.26 0.19 0.10 -0.04 1.64 1.62 2kc5A19 LEU 31 HB3 -0.50 -0.09 0.19 -0.04 1.64 1.20 2kc5A19 LEU 31 HG -0.03 -0.05 -0.03 -0.04 1.64 1.49 2kc5A19 LEU 31 HD13 -0.02 -0.01 -0.03 -0.04 0.93 0.83 2kc5A19 LEU 31 HD23 -0.05 -0.01 0.02 -0.04 0.89 0.81 2kc5A19 SER 32 H -0.15 -0.03 -0.67 -0.55 8.46 7.06 2kc5A19 SER 32 HA -0.14 0.19 0.15 -0.75 4.49 3.94 2kc5A19 SER 32 HB2 0.01 0.00 -0.03 -0.04 3.95 3.89 2kc5A19 SER 32 HB3 -0.02 0.04 0.04 -0.04 3.93 3.96 2kc5A19 PHE 33 H -0.42 0.04 -0.55 -0.55 8.34 6.86 2kc5A19 PHE 33 HA 0.03 0.05 0.46 -0.75 4.62 4.40 2kc5A19 PHE 33 HB2 0.03 -0.02 0.04 -0.04 3.15 3.16 2kc5A19 PHE 33 HB3 0.02 -0.04 0.05 -0.04 3.06 3.04 2kc5A19 PHE 33 HD2 0.01 -0.00 -0.16 -0.04 7.28 7.09 2kc5A19 PHE 33 HE2 -0.00 0.02 0.02 -0.04 7.38 7.38 2kc5A19 PHE 33 HZ -0.00 -0.02 0.01 -0.04 7.32 7.28 2kc5A19 LEU 34 H -0.49 0.48 -0.19 -0.55 8.37 7.62 2kc5A19 LEU 34 HA 0.00 -0.03 0.49 -0.75 4.35 4.06 2kc5A19 LEU 34 HB2 -0.23 0.10 0.03 -0.04 1.64 1.51 2kc5A19 LEU 34 HB3 -0.17 0.01 0.03 -0.04 1.64 1.47 2kc5A19 LEU 34 HG -0.59 0.02 0.10 -0.04 1.64 1.14 2kc5A19 LEU 34 HD13 -0.17 -0.01 0.04 -0.04 0.93 0.75 2kc5A19 LEU 34 HD23 0.03 -0.02 0.02 -0.04 0.89 0.88 2kc5A19 HIS 35 H -0.36 0.14 0.17 -0.55 8.41 7.82 2kc5A19 HIS 35 HA 0.02 0.22 0.73 -0.75 4.63 4.84 2kc5A19 HIS 35 HB2 0.03 0.01 0.08 -0.04 3.26 3.34 2kc5A19 HIS 35 HB3 0.04 0.04 -0.00 -0.04 3.20 3.23 2kc5A19 HIS 35 HD2 0.03 0.21 -0.25 -0.04 6.97 6.92 2kc5A19 HIS 35 HE1 0.04 -0.03 -0.01 -0.04 7.75 7.71 2kc5A19 PRO 36 HA 0.05 0.03 0.33 -0.51 4.44 4.34 2kc5A19 PRO 36 HB2 0.11 -0.02 -0.01 -0.04 2.28 2.32 2kc5A19 PRO 36 HB3 0.11 0.04 0.10 -0.04 2.02 2.23 2kc5A19 PRO 36 HG2 0.11 -0.02 0.12 -0.04 2.03 2.20 2kc5A19 PRO 36 HG3 0.10 0.08 0.05 -0.04 2.03 2.22 2kc5A19 PRO 36 HD2 0.15 0.06 0.18 -0.04 3.68 4.02 2kc5A19 PRO 36 HD3 0.11 0.22 0.18 -0.04 3.65 4.12 2kc5A19 SER 37 H 0.03 0.15 0.18 -0.55 8.46 8.27 2kc5A19 SER 37 HA 0.03 0.10 0.35 -0.75 4.49 4.21 2kc5A19 SER 37 HB2 0.03 -0.00 0.04 -0.04 3.95 3.98 2kc5A19 SER 37 HB3 0.01 -0.00 0.11 -0.04 3.93 4.01 2kc5A19 MET 38 H 0.07 0.23 -0.37 -0.55 8.47 7.84 2kc5A19 MET 38 HA 0.04 0.09 0.40 -0.75 4.52 4.30 2kc5A19 MET 38 HB2 0.02 0.03 -0.19 -0.04 2.15 1.98 2kc5A19 MET 38 HB3 0.03 -0.02 -0.16 -0.04 2.03 1.84 2kc5A19 MET 38 HG2 -0.00 -0.13 -0.06 -0.04 2.63 2.40 2kc5A19 MET 38 HG3 0.01 0.09 -0.13 -0.04 2.56 2.48 2kc5A19 MET 38 HE3 0.01 0.06 -0.16 -0.04 2.10 1.97 2kc5A19 PRO 39 HA 0.06 0.07 0.25 -0.51 4.44 4.31 2kc5A19 PRO 39 HB2 0.01 -0.04 -0.06 -0.04 2.28 2.14 2kc5A19 PRO 39 HB3 0.03 0.08 -0.06 -0.04 2.02 2.03 2kc5A19 PRO 39 HG2 -0.04 -0.02 0.11 -0.04 2.03 2.03 2kc5A19 PRO 39 HG3 0.00 0.08 0.03 -0.04 2.03 2.11 2kc5A19 PRO 39 HD2 -0.00 0.06 0.07 -0.04 3.68 3.77 2kc5A19 PRO 39 HD3 0.02 0.15 0.03 -0.04 3.65 3.81 2kc5A19 VAL 40 H 0.09 0.16 0.15 -0.55 8.24 8.10 2kc5A19 VAL 40 HA 0.07 0.33 1.02 -0.75 4.13 4.80 2kc5A19 VAL 40 HB 0.12 -0.03 0.22 -0.04 2.12 2.38 2kc5A19 VAL 40 HG13 0.16 0.01 -0.11 -0.04 0.97 0.99 2kc5A19 VAL 40 HG23 0.17 -0.00 0.07 -0.04 0.95 1.14 2kc5A19 TYR 41 H 0.10 0.64 0.27 -0.55 8.29 8.75 2kc5A19 TYR 41 HA -0.00 0.12 0.75 -0.75 4.56 4.67 2kc5A19 TYR 41 HB2 -0.01 0.02 -0.32 -0.04 3.06 2.71 2kc5A19 TYR 41 HB3 -0.01 0.03 -0.20 -0.04 2.98 2.76 2kc5A19 TYR 41 HD2 -0.01 0.03 -0.12 -0.04 7.15 7.00 2kc5A19 TYR 41 HE2 -0.02 0.01 -0.04 -0.04 6.85 6.76 2kc5A19 VAL 42 H -1.14 0.21 0.15 -0.55 8.24 6.90 2kc5A19 VAL 42 HA -0.20 0.30 1.12 -0.75 4.13 4.59 2kc5A19 VAL 42 HB -0.25 -0.07 0.08 -0.04 2.12 1.84 2kc5A19 VAL 42 HG13 -0.02 0.02 -0.12 -0.04 0.97 0.81 2kc5A19 VAL 42 HG23 -0.05 -0.03 -0.23 -0.04 0.95 0.60 2kc5A19 SER 43 H -0.08 0.46 0.27 -0.55 8.46 8.56 2kc5A19 SER 43 HA -0.16 0.10 0.82 -0.75 4.49 4.50 2kc5A19 SER 43 HB2 0.32 0.02 -0.07 -0.04 3.95 4.18 2kc5A19 SER 43 HB3 0.07 0.06 0.01 -0.04 3.93 4.04 2kc5A19 ASP 44 H -0.27 0.18 0.22 -0.55 8.40 7.99 2kc5A19 ASP 44 HA 0.06 0.21 0.93 -0.75 4.63 5.07 2kc5A19 ASP 44 HB2 -0.14 0.07 0.12 -0.04 2.71 2.72 2kc5A19 ASP 44 HB3 -0.14 -0.06 0.02 -0.04 2.70 2.48 2kc5A19 PHE 45 H 0.24 0.63 0.32 -0.55 8.34 8.98 2kc5A19 PHE 45 HA 0.09 0.08 0.77 -0.75 4.62 4.80 2kc5A19 PHE 45 HB2 0.07 -0.02 -0.37 -0.04 3.15 2.79 2kc5A19 PHE 45 HB3 0.07 0.01 0.01 -0.04 3.06 3.11 2kc5A19 PHE 45 HD2 0.03 -0.06 -0.26 -0.04 7.28 6.95 2kc5A19 PHE 45 HE2 0.01 -0.03 -0.11 -0.04 7.38 7.21 2kc5A19 PHE 45 HZ 0.01 -0.05 0.06 -0.04 7.32 7.30 2kc5A19 THR 46 H 0.39 0.07 0.18 -0.55 8.28 8.38 2kc5A19 THR 46 HA 0.29 0.07 0.36 -0.75 4.39 4.36 2kc5A19 THR 46 HB 0.22 -0.03 0.01 -0.04 4.32 4.48 2kc5A19 THR 46 HG23 0.22 0.02 -0.24 -0.04 1.22 1.18 2kc5A19 LEU 47 H 0.12 0.12 0.11 -0.55 8.37 8.18 2kc5A19 LEU 47 HA -0.13 0.31 0.61 -0.75 4.35 4.38 2kc5A19 LEU 47 HB2 -0.15 -0.03 0.13 -0.04 1.64 1.55 2kc5A19 LEU 47 HB3 -0.26 -0.11 -0.10 -0.04 1.64 1.12 2kc5A19 LEU 47 HG -1.00 0.02 -0.05 -0.04 1.64 0.57 2kc5A19 LEU 47 HD13 -0.44 0.00 -0.01 -0.04 0.93 0.43 2kc5A19 LEU 47 HD23 -1.48 0.03 -0.30 -0.04 0.89 -0.90 2kc5A19 PHE 48 H 0.08 1.01 0.23 -0.55 8.34 9.10 2kc5A19 PHE 48 HA -0.04 0.08 0.79 -0.75 4.62 4.69 2kc5A19 PHE 48 HB2 -0.03 0.04 -0.15 -0.04 3.15 2.97 2kc5A19 PHE 48 HB3 -0.08 0.05 0.09 -0.04 3.06 3.08 2kc5A19 PHE 48 HD2 -0.07 -0.01 -0.08 -0.04 7.28 7.08 2kc5A19 PHE 48 HE2 -0.04 0.03 0.02 -0.04 7.38 7.35 2kc5A19 PHE 48 HZ -0.02 -0.06 0.13 -0.04 7.32 7.33 2kc5A19 GLU 49 H -0.36 0.19 0.11 -0.55 8.60 7.99 2kc5A19 GLU 49 HA -0.16 0.02 0.31 -0.75 4.29 3.71 2kc5A19 GLU 49 HB2 -0.07 0.15 0.02 -0.04 2.09 2.15 2kc5A19 GLU 49 HB3 -0.06 0.00 0.18 -0.04 1.99 2.07 2kc5A19 GLU 49 HG2 -0.53 -0.02 -0.08 -0.04 2.34 1.67 2kc5A19 GLU 49 HG3 -0.16 0.01 0.01 -0.04 2.34 2.16 2kc5A19 GLY 50 H -0.12 0.05 -0.40 -0.55 8.43 7.42 2kc5A19 GLY 50 HA2 -0.17 -0.00 0.17 -0.51 4.01 3.50 2kc5A19 GLY 50 HA3 -0.07 0.11 0.37 -0.51 4.01 3.92 2kc5A19 GLN 51 H -0.09 0.31 -0.43 -0.55 8.47 7.72 2kc5A19 GLN 51 HA -0.21 0.04 0.93 -0.75 4.36 4.37 2kc5A19 GLN 51 HB2 -0.02 0.07 0.02 -0.04 2.15 2.19 2kc5A19 GLN 51 HB3 -0.11 0.02 -0.18 -0.04 2.02 1.71 2kc5A19 GLN 51 HG2 -0.12 -0.08 -0.19 -0.04 2.40 1.96 2kc5A19 GLN 51 HG3 0.04 0.10 -0.34 -0.04 2.39 2.16 2kc5A19 GLN 51 HE21 0.05 0.39 0.03 -0.04 6.97 7.40 2kc5A19 GLN 51 HE22 0.06 -0.10 -0.08 -0.04 7.69 7.53 2kc5A19 TRP 52 H 0.03 0.45 0.17 -0.55 7.97 8.08 2kc5A19 TRP 52 HA 0.12 0.20 0.62 -0.75 4.62 4.81 2kc5A19 TRP 52 HB2 0.33 -0.10 0.04 -0.04 3.23 3.46 2kc5A19 TRP 52 HB3 0.20 0.10 0.11 -0.04 3.23 3.60 2kc5A19 TRP 52 HD1 0.15 0.09 -0.28 -0.04 7.22 7.14 2kc5A19 TRP 52 HE1 0.06 0.41 -0.25 -0.04 10.20 10.38 2kc5A19 TRP 52 HE3 0.09 0.30 0.01 -0.04 7.59 7.95 2kc5A19 TRP 52 HZ2 0.03 0.07 0.07 -0.04 7.44 7.57 2kc5A19 TRP 52 HZ3 0.05 0.12 0.07 -0.04 7.13 7.33 2kc5A19 TRP 52 HH2 0.03 -0.04 0.07 -0.04 7.19 7.21 2kc5A19 THR 53 H 0.41 0.55 0.24 -0.55 8.28 8.92 2kc5A19 THR 53 HA 0.05 0.22 1.01 -0.75 4.39 4.91 2kc5A19 THR 53 HB 0.03 -0.06 -0.03 -0.04 4.32 4.22 2kc5A19 THR 53 HG23 -0.22 0.01 0.02 -0.04 1.22 1.00 2kc5A19 GLY 54 H 0.06 0.64 0.42 -0.55 8.43 9.00 2kc5A19 GLY 54 HA2 0.40 0.00 0.29 -0.51 4.01 4.19 2kc5A19 GLY 54 HA3 0.28 0.01 0.44 -0.51 4.01 4.24 2kc5A19 CYS 55 H 0.15 0.56 0.31 -0.55 8.50 8.97 2kc5A19 CYS 55 HA -0.01 0.19 0.83 -0.75 4.58 4.84 2kc5A19 CYS 55 HB2 0.10 -0.03 0.01 -0.04 2.97 3.00 2kc5A19 CYS 55 HB3 -0.00 -0.03 -0.02 -0.04 2.97 2.88 2kc5A19 VAL 56 H -0.08 0.77 0.36 -0.55 8.24 8.75 2kc5A19 VAL 56 HA -0.07 0.24 1.10 -0.75 4.13 4.65 2kc5A19 VAL 56 HB -0.01 -0.04 -0.03 -0.04 2.12 2.00 2kc5A19 VAL 56 HG13 -0.22 -0.01 -0.04 -0.04 0.97 0.67 2kc5A19 VAL 56 HG23 -0.19 0.02 -0.11 -0.04 0.95 0.62 2kc5A19 ILE 57 H -0.04 0.74 0.43 -0.55 8.25 8.82 2kc5A19 ILE 57 HA -0.18 0.22 1.01 -0.75 4.18 4.48 2kc5A19 ILE 57 HB -0.00 -0.07 -0.01 -0.04 1.89 1.76 2kc5A19 ILE 57 HG12 -0.05 0.15 0.07 -0.04 1.49 1.62 2kc5A19 ILE 57 HG13 -0.10 0.04 0.19 -0.04 1.21 1.30 2kc5A19 ILE 57 HG23 0.09 0.07 -0.06 -0.04 0.93 0.99 2kc5A19 ILE 57 HD13 -0.02 -0.05 -0.02 -0.04 0.88 0.74 2kc5A19 THR 58 H -0.22 0.63 0.40 -0.55 8.28 8.55 2kc5A19 THR 58 HA 0.00 0.21 0.61 -0.75 4.39 4.46 2kc5A19 THR 58 HB 0.09 0.07 0.17 -0.04 4.32 4.61 2kc5A19 THR 58 HG23 -0.37 0.04 -0.22 -0.04 1.22 0.63 2kc5A19 PRO 59 HA 0.04 0.06 0.52 -0.51 4.44 4.55 2kc5A19 PRO 59 HB2 0.10 0.08 0.01 -0.04 2.28 2.43 2kc5A19 PRO 59 HB3 0.07 -0.08 0.09 -0.04 2.02 2.07 2kc5A19 PRO 59 HG2 0.27 0.08 0.02 -0.04 2.03 2.35 2kc5A19 PRO 59 HG3 0.13 -0.06 0.10 -0.04 2.03 2.15 2kc5A19 PRO 59 HD2 0.28 0.07 0.21 -0.04 3.68 4.20 2kc5A19 PRO 59 HD3 0.12 0.38 0.06 -0.04 3.65 4.17 2kc5A19 TRP 60 H 0.12 -0.03 -0.33 -0.55 7.97 7.18 2kc5A19 TRP 60 HA -0.03 0.23 0.67 -0.75 4.62 4.73 2kc5A19 TRP 60 HB2 -0.02 0.04 0.04 -0.04 3.23 3.24 2kc5A19 TRP 60 HB3 -0.02 0.02 -0.10 -0.04 3.23 3.09 2kc5A19 TRP 60 HD1 0.01 -0.03 0.04 -0.04 7.22 7.21 2kc5A19 TRP 60 HE1 0.14 0.01 -0.02 -0.04 10.20 10.29 2kc5A19 TRP 60 HE3 -0.02 0.03 -0.14 -0.04 7.59 7.42 2kc5A19 TRP 60 HZ2 0.36 -0.03 -0.09 -0.04 7.44 7.64 2kc5A19 TRP 60 HZ3 0.01 -0.00 -0.08 -0.04 7.13 7.02 2kc5A19 TRP 60 HH2 0.13 -0.01 -0.08 -0.04 7.19 7.18 2kc5A19 MET 61 H -0.50 0.05 0.03 -0.55 8.47 7.50 2kc5A19 MET 61 HA -0.24 0.26 0.77 -0.75 4.52 4.55 2kc5A19 MET 61 HB2 -0.52 -0.00 0.00 -0.04 2.15 1.59 2kc5A19 MET 61 HB3 -0.77 0.09 -0.28 -0.04 2.03 1.03 2kc5A19 MET 61 HG2 -2.33 -0.09 -0.14 -0.04 2.63 0.03 2kc5A19 MET 61 HG3 -0.92 -0.01 -0.33 -0.04 2.56 1.27 2kc5A19 MET 61 HE3 -1.33 -0.01 -0.15 -0.04 2.10 0.57 2kc5A19 LEU 62 H -0.24 0.46 0.33 -0.55 8.37 8.37 2kc5A19 LEU 62 HA -0.23 0.27 0.89 -0.75 4.35 4.52 2kc5A19 LEU 62 HB2 -0.13 -0.02 -0.04 -0.04 1.64 1.41 2kc5A19 LEU 62 HB3 -0.14 -0.09 0.10 -0.04 1.64 1.47 2kc5A19 LEU 62 HG -0.09 -0.00 0.05 -0.04 1.64 1.55 2kc5A19 LEU 62 HD13 -0.06 0.00 -0.22 -0.04 0.93 0.60 2kc5A19 LEU 62 HD23 -0.11 0.03 -0.16 -0.04 0.89 0.61 2kc5A19 SER 63 H -0.23 0.72 0.30 -0.55 8.46 8.71 2kc5A19 SER 63 HA -0.22 0.19 1.15 -0.75 4.49 4.86 2kc5A19 SER 63 HB2 -0.26 -0.03 -0.03 -0.04 3.95 3.59 2kc5A19 SER 63 HB3 -0.23 0.04 -0.21 -0.04 3.93 3.49 2kc5A19 ALA 64 H -0.21 0.57 0.35 -0.55 8.40 8.57 2kc5A19 ALA 64 HA -0.06 0.12 0.93 -0.75 4.34 4.58 2kc5A19 ALA 64 HB3 -0.03 0.03 0.12 -0.04 1.41 1.49 2kc5A19 VAL 65 H 0.00 0.75 0.32 -0.55 8.24 8.75 2kc5A19 VAL 65 HA -0.06 0.26 0.94 -0.75 4.13 4.51 2kc5A19 VAL 65 HB -0.09 0.02 -0.03 -0.04 2.12 1.97 2kc5A19 VAL 65 HG13 0.08 -0.00 -0.31 -0.04 0.97 0.70 2kc5A19 VAL 65 HG23 0.14 -0.03 -0.32 -0.04 0.95 0.70 2kc5A19 ILE 66 H -0.37 0.68 0.34 -0.55 8.25 8.35 2kc5A19 ILE 66 HA -0.30 0.35 0.93 -0.75 4.18 4.41 2kc5A19 ILE 66 HB -0.24 -0.09 -0.05 -0.04 1.89 1.47 2kc5A19 ILE 66 HG12 -0.22 0.09 -0.03 -0.04 1.49 1.29 2kc5A19 ILE 66 HG13 -0.23 -0.11 -0.63 -0.04 1.21 0.19 2kc5A19 ILE 66 HG23 -0.14 0.02 -0.19 -0.04 0.93 0.57 2kc5A19 ILE 66 HD13 -0.86 -0.00 -0.15 -0.04 0.88 -0.18 2kc5A19 PHE 67 H 0.00 0.71 0.21 -0.55 8.34 8.71 2kc5A19 PHE 67 HA 0.02 0.14 0.92 -0.75 4.62 4.95 2kc5A19 PHE 67 HB2 0.28 -0.03 -0.05 -0.04 3.15 3.31 2kc5A19 PHE 67 HB3 0.10 0.08 0.04 -0.04 3.06 3.24 2kc5A19 PHE 67 HD2 0.09 0.07 -0.12 -0.04 7.28 7.28 2kc5A19 PHE 67 HE2 0.02 0.01 -0.22 -0.04 7.38 7.15 2kc5A19 PHE 67 HZ 0.07 -0.02 -0.23 -0.04 7.32 7.11 2kc5A19 PRO 68 HA -0.63 0.05 0.49 -0.51 4.44 3.84 2kc5A19 PRO 68 HB2 -0.38 -0.04 0.12 -0.04 2.28 1.94 2kc5A19 PRO 68 HB3 -1.16 0.04 0.07 -0.04 2.02 0.93 2kc5A19 PRO 68 HG2 -0.45 0.05 0.02 -0.04 2.03 1.61 2kc5A19 PRO 68 HG3 -2.43 0.04 0.03 -0.04 2.03 -0.37 2kc5A19 PRO 68 HD2 0.29 0.12 0.25 -0.04 3.68 4.30 2kc5A19 PRO 68 HD3 -0.30 0.12 0.17 -0.04 3.65 3.60 2kc5A19 GLY 69 H -0.25 0.30 0.39 -0.55 8.43 8.33 2kc5A19 GLY 69 HA2 -0.35 0.08 0.45 -0.51 4.01 3.68 2kc5A19 GLY 69 HA3 -0.52 0.10 0.38 -0.51 4.01 3.46 2kc5A19 PRO 70 HA 0.08 0.08 -0.04 -0.51 4.44 4.04 2kc5A19 PRO 70 HB2 0.04 -0.00 -0.09 -0.04 2.28 2.19 2kc5A19 PRO 70 HB3 0.12 -0.05 0.02 -0.04 2.02 2.08 2kc5A19 PRO 70 HG2 0.21 -0.01 0.06 -0.04 2.03 2.24 2kc5A19 PRO 70 HG3 0.52 0.15 0.09 -0.04 2.03 2.74 2kc5A19 PRO 70 HD2 -0.31 0.05 0.12 -0.04 3.68 3.50 2kc5A19 PRO 70 HD3 -0.61 0.10 0.17 -0.04 3.65 3.28 2kc5A19 ASP 71 H 0.01 0.11 0.05 -0.55 8.40 8.03 2kc5A19 ASP 71 HA -0.00 -0.01 0.33 -0.75 4.63 4.19 2kc5A19 ASP 71 HB2 0.01 -0.03 0.03 -0.04 2.71 2.68 2kc5A19 ASP 71 HB3 -0.00 0.08 -0.13 -0.04 2.70 2.60 2kc5A19 GLN 72 H -0.01 0.17 -0.00 -0.55 8.47 8.08 2kc5A19 GLN 72 HA 0.03 0.06 0.53 -0.75 4.36 4.22 2kc5A19 GLN 72 HB2 0.13 -0.04 -0.04 -0.04 2.15 2.16 2kc5A19 GLN 72 HB3 0.03 0.17 -0.14 -0.04 2.02 2.05 2kc5A19 GLN 72 HG2 -0.03 0.07 -0.31 -0.04 2.40 2.09 2kc5A19 GLN 72 HG3 0.07 -0.11 -0.21 -0.04 2.39 2.10 2kc5A19 GLN 72 HE21 -0.07 0.42 -0.29 -0.04 6.97 6.99 2kc5A19 GLN 72 HE22 -0.12 0.32 0.11 -0.04 7.69 7.96 2kc5A19 LEU 73 H 0.06 0.22 0.04 -0.55 8.37 8.14 2kc5A19 LEU 73 HA 0.05 0.22 0.94 -0.75 4.35 4.81 2kc5A19 LEU 73 HB2 0.02 -0.03 0.15 -0.04 1.64 1.74 2kc5A19 LEU 73 HB3 0.03 0.03 0.05 -0.04 1.64 1.71 2kc5A19 LEU 73 HG 0.01 0.02 -0.04 -0.04 1.64 1.59 2kc5A19 LEU 73 HD13 0.00 0.03 -0.26 -0.04 0.93 0.66 2kc5A19 LEU 73 HD23 0.01 -0.00 -0.04 -0.04 0.89 0.81 2kc5A19 TRP 74 H 0.21 0.56 0.18 -0.55 7.97 8.38 2kc5A19 TRP 74 HA -0.02 0.10 0.58 -0.75 4.62 4.53 2kc5A19 TRP 74 HB2 -0.03 0.02 0.02 -0.04 3.23 3.19 2kc5A19 TRP 74 HB3 0.01 0.07 -0.10 -0.04 3.23 3.17 2kc5A19 TRP 74 HD1 -0.02 -0.05 -0.11 -0.04 7.22 7.00 2kc5A19 TRP 74 HE1 -0.02 0.04 -0.03 -0.04 10.20 10.15 2kc5A19 TRP 74 HE3 0.07 0.07 -0.07 -0.04 7.59 7.62 2kc5A19 TRP 74 HZ2 -0.00 0.02 -0.07 -0.04 7.44 7.35 2kc5A19 TRP 74 HZ3 0.07 -0.04 -0.11 -0.04 7.13 7.00 2kc5A19 TRP 74 HH2 0.02 -0.02 -0.11 -0.04 7.19 7.04 2kc5A19 PRO 75 HA -0.01 0.17 0.62 -0.51 4.44 4.70 2kc5A19 PRO 75 HB2 -0.17 0.01 -0.12 -0.04 2.28 1.96 2kc5A19 PRO 75 HB3 -0.10 0.04 0.09 -0.04 2.02 2.02 2kc5A19 PRO 75 HG2 -0.35 0.01 0.06 -0.04 2.03 1.71 2kc5A19 PRO 75 HG3 -0.19 0.04 0.08 -0.04 2.03 1.92 2kc5A19 PRO 75 HD2 -0.85 0.07 0.18 -0.04 3.68 3.03 2kc5A19 PRO 75 HD3 -0.42 0.15 0.24 -0.04 3.65 3.58 2kc5A19 LEU 76 H 0.03 0.53 -0.16 -0.55 8.37 8.22 2kc5A19 LEU 76 HA 0.13 0.04 0.38 -0.75 4.35 4.15 2kc5A19 LEU 76 HB2 0.06 0.02 -0.16 -0.04 1.64 1.51 2kc5A19 LEU 76 HB3 0.04 -0.05 -0.00 -0.04 1.64 1.59 2kc5A19 LEU 76 HG 0.05 0.11 -0.25 -0.04 1.64 1.51 2kc5A19 LEU 76 HD13 0.08 -0.01 -0.00 -0.04 0.93 0.96 2kc5A19 LEU 76 HD23 0.03 0.01 -0.03 -0.04 0.89 0.86 2kc5A19 ARG 77 H 0.15 0.09 0.08 -0.55 8.46 8.22 2kc5A19 ARG 77 HA 0.04 0.14 0.61 -0.75 4.34 4.37 2kc5A19 ARG 77 HB2 0.18 -0.05 -0.08 -0.04 1.90 1.92 2kc5A19 ARG 77 HB3 0.10 0.03 0.00 -0.04 1.80 1.89 2kc5A19 ARG 77 HG2 0.31 0.12 -0.09 -0.04 1.67 1.97 2kc5A19 ARG 77 HG3 0.34 -0.02 -0.09 -0.04 1.67 1.85 2kc5A19 ARG 77 HD2 -0.07 -0.04 -0.08 -0.04 3.22 2.99 2kc5A19 ARG 77 HD3 -0.08 0.04 -0.40 -0.04 3.22 2.74 2kc5A19 LYS 78 H 0.04 0.17 0.12 -0.55 8.42 8.20 2kc5A19 LYS 78 HA 0.05 0.13 0.82 -0.75 4.32 4.56 2kc5A19 LYS 78 HB2 0.02 0.01 0.04 -0.04 1.87 1.91 2kc5A19 LYS 78 HB3 0.03 -0.01 0.07 -0.04 1.79 1.84 2kc5A19 LYS 78 HG2 0.03 -0.01 0.06 -0.04 1.46 1.50 2kc5A19 LYS 78 HG3 0.02 -0.01 0.01 -0.04 1.46 1.44 2kc5A19 LYS 78 HD2 0.03 0.02 -0.10 -0.04 1.69 1.60 2kc5A19 LYS 78 HD3 0.04 -0.01 0.03 -0.04 1.68 1.70 2kc5A19 LYS 78 HE2 0.03 -0.03 -0.01 -0.04 2.99 2.93 2kc5A19 LYS 78 HE3 0.03 0.03 -0.02 -0.04 2.99 3.00 2kc5A19 VAL 79 H 0.05 0.12 0.09 -0.55 8.24 7.94 2kc5A19 VAL 79 HA 0.08 0.12 0.28 -0.75 4.13 3.86 2kc5A19 VAL 79 HB 0.06 0.00 0.03 -0.04 2.12 2.17 2kc5A19 VAL 79 HG13 0.09 0.01 -0.11 -0.04 0.97 0.91 2kc5A19 VAL 79 HG23 0.07 0.02 -0.13 -0.04 0.95 0.87 2kc5A19 SER 80 H 0.06 0.65 0.27 -0.55 8.46 8.90 2kc5A19 SER 80 HA 0.04 0.07 0.38 -0.75 4.49 4.22 2kc5A19 SER 80 HB2 0.05 0.14 0.01 -0.04 3.95 4.10 2kc5A19 SER 80 HB3 0.04 -0.03 0.17 -0.04 3.93 4.07 2kc5A19 GLU 81 H 0.05 0.12 -0.47 -0.55 8.60 7.75 2kc5A19 GLU 81 HA 0.03 0.11 0.69 -0.75 4.29 4.37 2kc5A19 GLU 81 HB2 0.04 0.09 0.03 -0.04 2.09 2.21 2kc5A19 GLU 81 HB3 0.03 0.01 0.05 -0.04 1.99 2.04 2kc5A19 GLU 81 HG2 0.03 0.08 -0.26 -0.04 2.34 2.14 2kc5A19 GLU 81 HG3 0.02 -0.06 -0.01 -0.04 2.34 2.25 2kc5A19 LYS 82 H 0.03 0.17 0.16 -0.55 8.42 8.22 2kc5A19 LYS 82 HA 0.05 0.26 0.92 -0.75 4.32 4.81 2kc5A19 LYS 82 HB2 0.03 -0.03 0.03 -0.04 1.87 1.85 2kc5A19 LYS 82 HB3 0.04 -0.02 -0.16 -0.04 1.79 1.61 2kc5A19 LYS 82 HG2 0.02 0.04 -0.26 -0.04 1.46 1.21 2kc5A19 LYS 82 HG3 0.02 0.02 -0.27 -0.04 1.46 1.19 2kc5A19 LYS 82 HD2 0.01 -0.02 -0.06 -0.04 1.69 1.57 2kc5A19 LYS 82 HD3 0.01 -0.01 -0.11 -0.04 1.68 1.52 2kc5A19 LYS 82 HE2 -0.01 0.01 -0.08 -0.04 2.99 2.86 2kc5A19 LYS 82 HE3 0.00 0.03 -0.06 -0.04 2.99 2.92 2kc5A19 ILE 83 H 0.10 0.77 0.26 -0.55 8.25 8.82 2kc5A19 ILE 83 HA 0.04 0.09 0.82 -0.75 4.18 4.37 2kc5A19 ILE 83 HB 0.13 0.03 0.10 -0.04 1.89 2.11 2kc5A19 ILE 83 HG12 0.10 -0.02 -0.26 -0.04 1.49 1.27 2kc5A19 ILE 83 HG13 0.14 0.01 -0.11 -0.04 1.21 1.21 2kc5A19 ILE 83 HG23 0.07 0.02 -0.11 -0.04 0.93 0.86 2kc5A19 ILE 83 HD13 0.00 0.03 -0.12 -0.04 0.88 0.75 2kc5A19 GLY 84 H 0.04 0.15 0.10 -0.55 8.43 8.18 2kc5A19 GLY 84 HA2 0.09 0.08 0.57 -0.51 4.01 4.23 2kc5A19 GLY 84 HA3 0.05 -0.00 0.25 -0.51 4.01 3.80 2kc5A19 LEU 85 H 0.13 0.64 0.31 -0.55 8.37 8.90 2kc5A19 LEU 85 HA 0.05 0.10 0.78 -0.75 4.35 4.53 2kc5A19 LEU 85 HB2 0.07 0.08 0.05 -0.04 1.64 1.80 2kc5A19 LEU 85 HB3 0.05 0.05 -0.06 -0.04 1.64 1.64 2kc5A19 LEU 85 HG 0.04 -0.00 -0.32 -0.04 1.64 1.32 2kc5A19 LEU 85 HD13 -0.46 -0.00 -0.12 -0.04 0.93 0.32 2kc5A19 LEU 85 HD23 0.04 0.03 -0.06 -0.04 0.89 0.86 2kc5A19 GLN 86 H 0.05 0.18 0.12 -0.55 8.47 8.27 2kc5A19 GLN 86 HA 0.08 0.05 0.77 -0.75 4.36 4.51 2kc5A19 GLN 86 HB2 0.03 -0.02 0.06 -0.04 2.15 2.18 2kc5A19 GLN 86 HB3 0.02 0.01 0.06 -0.04 2.02 2.07 2kc5A19 GLN 86 HG2 0.03 -0.03 0.01 -0.04 2.40 2.37 2kc5A19 GLN 86 HG3 0.02 -0.01 -0.03 -0.04 2.39 2.33 2kc5A19 GLN 86 HE21 0.05 -0.10 -0.00 -0.04 6.97 6.87 2kc5A19 GLN 86 HE22 0.06 0.31 -0.05 -0.04 7.69 7.97 2kc5A19 LEU 87 H 0.12 0.25 -0.04 -0.55 8.37 8.16 2kc5A19 LEU 87 HA 0.32 0.19 0.71 -0.75 4.35 4.82 2kc5A19 LEU 87 HB2 0.14 0.04 -0.03 -0.04 1.64 1.75 2kc5A19 LEU 87 HB3 0.05 0.17 0.15 -0.04 1.64 1.97 2kc5A19 LEU 87 HG 0.21 0.05 -0.45 -0.04 1.64 1.41 2kc5A19 LEU 87 HD13 0.20 0.00 -0.12 -0.04 0.93 0.98 2kc5A19 LEU 87 HD23 -0.11 0.03 -0.03 -0.04 0.89 0.73 2kc5A19 PRO 88 HA 0.08 0.06 0.39 -0.51 4.44 4.46 2kc5A19 PRO 88 HB2 0.08 0.11 -0.01 -0.04 2.28 2.42 2kc5A19 PRO 88 HB3 0.07 0.02 0.10 -0.04 2.02 2.17 2kc5A19 PRO 88 HG2 0.10 -0.09 0.01 -0.04 2.03 2.01 2kc5A19 PRO 88 HG3 0.12 0.03 0.02 -0.04 2.03 2.16 2kc5A19 PRO 88 HD2 0.08 0.33 0.11 -0.04 3.68 4.16 2kc5A19 PRO 88 HD3 0.30 0.13 0.15 -0.04 3.65 4.19 2kc5A19 TYR 89 H 0.19 0.11 -0.31 -0.55 8.29 7.73 2kc5A19 TYR 89 HA -0.00 0.08 0.49 -0.75 4.56 4.37 2kc5A19 TYR 89 HB2 -0.02 -0.02 0.09 -0.04 3.06 3.06 2kc5A19 TYR 89 HB3 0.01 0.09 -0.06 -0.04 2.98 2.97 2kc5A19 TYR 89 HD2 -0.02 0.09 -0.06 -0.04 7.15 7.12 2kc5A19 TYR 89 HE2 -0.03 -0.02 -0.02 -0.04 6.85 6.73 2kc5A19 GLY 90 H 0.10 0.32 -0.54 -0.55 8.43 7.77 2kc5A19 GLY 90 HA2 0.03 -0.05 0.33 -0.51 4.01 3.81 2kc5A19 GLY 90 HA3 0.02 0.15 0.70 -0.51 4.01 4.37 2kc5A19 THR 91 H 0.04 0.07 0.15 -0.55 8.28 7.99 2kc5A19 THR 91 HA 0.09 0.11 0.75 -0.75 4.39 4.59 2kc5A19 THR 91 HB 0.04 -0.02 0.11 -0.04 4.32 4.41 2kc5A19 THR 91 HG23 0.05 -0.01 -0.20 -0.04 1.22 1.01 2kc5A19 MET 92 H 0.13 0.65 0.37 -0.55 8.47 9.08 2kc5A19 MET 92 HA 0.07 0.07 0.74 -0.75 4.52 4.64 2kc5A19 MET 92 HB2 0.20 -0.01 -0.04 -0.04 2.15 2.27 2kc5A19 MET 92 HB3 0.03 0.04 -0.04 -0.04 2.03 2.02 2kc5A19 MET 92 HG2 0.08 0.02 -0.12 -0.04 2.63 2.58 2kc5A19 MET 92 HG3 0.15 0.14 -0.56 -0.04 2.56 2.25 2kc5A19 MET 92 HE3 0.03 -0.01 -0.09 -0.04 2.10 1.99 2kc5A19 THR 93 H 0.04 0.14 0.13 -0.55 8.28 8.04 2kc5A19 THR 93 HA 0.13 0.21 0.84 -0.75 4.39 4.82 2kc5A19 THR 93 HB 0.04 0.01 -0.17 -0.04 4.32 4.15 2kc5A19 THR 93 HG23 0.05 -0.02 -0.24 -0.04 1.22 0.96 2kc5A19 PHE 94 H 0.27 0.70 0.35 -0.55 8.34 9.10 2kc5A19 PHE 94 HA -0.05 0.21 0.87 -0.75 4.62 4.90 2kc5A19 PHE 94 HB2 0.01 0.01 0.07 -0.04 3.15 3.19 2kc5A19 PHE 94 HB3 -0.05 -0.04 -0.10 -0.04 3.06 2.82 2kc5A19 PHE 94 HD2 -0.07 -0.02 -0.46 -0.04 7.28 6.69 2kc5A19 PHE 94 HE2 -0.11 -0.01 -0.32 -0.04 7.38 6.90 2kc5A19 PHE 94 HZ -0.16 0.01 -0.12 -0.04 7.32 7.02 2kc5A19 THR 95 H -0.07 0.62 0.35 -0.55 8.28 8.63 2kc5A19 THR 95 HA 0.03 0.20 0.78 -0.75 4.39 4.65 2kc5A19 THR 95 HB -0.05 -0.06 0.04 -0.04 4.32 4.21 2kc5A19 THR 95 HG23 0.01 0.05 -0.12 -0.04 1.22 1.12 2kc5A19 VAL 96 H 0.05 0.74 0.31 -0.55 8.24 8.79 2kc5A19 VAL 96 HA 0.06 0.23 0.89 -0.75 4.13 4.55 2kc5A19 VAL 96 HB 0.08 -0.14 0.24 -0.04 2.12 2.26 2kc5A19 VAL 96 HG13 0.15 -0.01 -0.20 -0.04 0.97 0.87 2kc5A19 VAL 96 HG23 0.13 0.02 -0.06 -0.04 0.95 0.99 2kc5A19 GLY 97 H -0.02 0.81 0.40 -0.55 8.43 9.07 2kc5A19 GLY 97 HA2 0.11 0.09 0.77 -0.51 4.01 4.46 2kc5A19 GLY 97 HA3 0.06 0.02 0.22 -0.51 4.01 3.79 2kc5A19 GLU 98 H 0.20 0.21 -0.06 -0.55 8.60 8.41 2kc5A19 GLU 98 HA 0.20 0.23 0.66 -0.75 4.29 4.63 2kc5A19 GLU 98 HB2 0.11 0.03 -0.15 -0.04 2.09 2.03 2kc5A19 GLU 98 HB3 0.08 -0.03 0.06 -0.04 1.99 2.06 2kc5A19 GLU 98 HG2 0.02 -0.01 -0.25 -0.04 2.34 2.06 2kc5A19 GLU 98 HG3 0.07 0.02 -0.20 -0.04 2.34 2.19 2kc5A19 LEU 99 H 0.06 0.45 0.02 -0.55 8.37 8.35 2kc5A19 LEU 99 HA 0.05 0.05 0.44 -0.75 4.35 4.14 2kc5A19 LEU 99 HB2 -0.28 0.01 -0.01 -0.04 1.64 1.32 2kc5A19 LEU 99 HB3 -0.29 -0.04 0.04 -0.04 1.64 1.32 2kc5A19 LEU 99 HG -0.20 0.11 -0.15 -0.04 1.64 1.36 2kc5A19 LEU 99 HD13 -0.28 -0.02 -0.02 -0.04 0.93 0.56 2kc5A19 LEU 99 HD23 -0.19 0.01 -0.06 -0.04 0.89 0.61 2kc5A19 ASP 100 H -0.04 0.11 0.13 -0.55 8.40 8.05 2kc5A19 ASP 100 HA -0.00 0.03 0.16 -0.75 4.63 4.06 2kc5A19 ASP 100 HB2 0.00 0.02 0.11 -0.04 2.71 2.80 2kc5A19 ASP 100 HB3 -0.05 -0.01 0.14 -0.04 2.70 2.74 2kc5A19 GLY 101 H -0.02 0.12 0.07 -0.55 8.43 8.06 2kc5A19 GLY 101 HA2 -0.02 0.05 0.30 -0.51 4.01 3.83 2kc5A19 GLY 101 HA3 -0.03 0.10 0.44 -0.51 4.01 4.01 2kc5A19 VAL 102 H -0.06 0.43 -0.62 -0.55 8.24 7.44 2kc5A19 VAL 102 HA -0.09 0.11 0.82 -0.75 4.13 4.22 2kc5A19 VAL 102 HB -0.18 -0.03 0.06 -0.04 2.12 1.92 2kc5A19 VAL 102 HG13 -0.22 -0.00 -0.01 -0.04 0.97 0.69 2kc5A19 VAL 102 HG23 -0.12 0.04 -0.27 -0.04 0.95 0.55 2kc5A19 SER 103 H -0.13 0.17 0.14 -0.55 8.46 8.10 2kc5A19 SER 103 HA 0.05 0.15 0.71 -0.75 4.49 4.65 2kc5A19 SER 103 HB2 -0.20 0.02 -0.06 -0.04 3.95 3.67 2kc5A19 SER 103 HB3 0.20 0.03 0.12 -0.04 3.93 4.23 2kc5A19 GLN 104 H 0.19 0.15 0.17 -0.55 8.47 8.43 2kc5A19 GLN 104 HA 0.25 0.20 0.96 -0.75 4.36 5.01 2kc5A19 GLN 104 HB2 0.24 -0.01 0.13 -0.04 2.15 2.46 2kc5A19 GLN 104 HB3 0.24 0.06 0.07 -0.04 2.02 2.34 2kc5A19 GLN 104 HG2 0.14 -0.00 0.02 -0.04 2.40 2.51 2kc5A19 GLN 104 HG3 0.13 -0.04 0.05 -0.04 2.39 2.49 2kc5A19 GLN 104 HE21 0.07 -0.09 -0.04 -0.04 6.97 6.86 2kc5A19 GLN 104 HE22 0.08 0.48 0.04 -0.04 7.69 8.24 2kc5A19 TYR 105 H 0.40 0.62 0.40 -0.55 8.29 9.16 2kc5A19 TYR 105 HA 0.07 0.15 0.66 -0.75 4.56 4.69 2kc5A19 TYR 105 HB2 -0.01 0.15 0.17 -0.04 3.06 3.33 2kc5A19 TYR 105 HB3 0.24 0.01 -0.26 -0.04 2.98 2.93 2kc5A19 TYR 105 HD2 0.03 0.06 -0.13 -0.04 7.15 7.08 2kc5A19 TYR 105 HE2 0.15 -0.07 -0.19 -0.04 6.85 6.70 2kc5A19 LEU 106 H -0.10 0.71 0.38 -0.55 8.37 8.81 2kc5A19 LEU 106 HA -0.06 0.27 1.00 -0.75 4.35 4.81 2kc5A19 LEU 106 HB2 -0.04 0.02 0.04 -0.04 1.64 1.62 2kc5A19 LEU 106 HB3 0.12 0.00 -0.11 -0.04 1.64 1.61 2kc5A19 LEU 106 HG 0.16 0.06 -0.24 -0.04 1.64 1.58 2kc5A19 LEU 106 HD13 0.28 0.01 -0.28 -0.04 0.93 0.90 2kc5A19 LEU 106 HD23 0.18 -0.00 -0.12 -0.04 0.89 0.91 2kc5A19 SER 107 H -0.10 0.72 0.31 -0.55 8.46 8.84 2kc5A19 SER 107 HA -0.10 0.31 0.93 -0.75 4.49 4.87 2kc5A19 SER 107 HB2 -0.23 -0.02 -0.04 -0.04 3.95 3.63 2kc5A19 SER 107 HB3 -0.55 -0.01 -0.19 -0.04 3.93 3.13 2kc5A19 CYS 108 H -0.34 0.69 0.21 -0.55 8.50 8.51 2kc5A19 CYS 108 HA -0.43 0.06 0.69 -0.75 4.58 4.14 2kc5A19 CYS 108 HB2 -2.12 0.03 -0.07 -0.04 2.97 0.77 2kc5A19 CYS 108 HB3 -1.19 -0.06 0.09 -0.04 2.97 1.77 2kc5A19 SER 109 H -0.22 0.14 0.12 -0.55 8.46 7.95 2kc5A19 SER 109 HA -0.22 0.06 0.78 -0.75 4.49 4.35 2kc5A19 SER 109 HB2 -0.12 0.03 0.08 -0.04 3.95 3.90 2kc5A19 SER 109 HB3 -0.16 0.03 0.05 -0.04 3.93 3.81 2kc5A19 LEU 110 H -0.18 0.61 0.51 -0.55 8.37 8.76 2kc5A19 LEU 110 HA -0.12 0.17 0.86 -0.75 4.35 4.51 2kc5A19 LEU 110 HB2 -0.17 0.02 0.06 -0.04 1.64 1.51 2kc5A19 LEU 110 HB3 -0.16 -0.01 -0.00 -0.04 1.64 1.43 2kc5A19 LEU 110 HG -0.25 0.04 -0.40 -0.04 1.64 0.99 2kc5A19 LEU 110 HD13 -0.24 -0.01 -0.04 -0.04 0.93 0.60 2kc5A19 LEU 110 HD23 -0.21 0.02 -0.05 -0.04 0.89 0.61 2kc5A19 MET 111 H -0.13 0.29 0.37 -0.55 8.47 8.45 2kc5A19 MET 111 HA -0.06 0.12 0.49 -0.75 4.52 4.32 2kc5A19 MET 111 HB2 -0.05 0.01 0.06 -0.04 2.15 2.13 2kc5A19 MET 111 HB3 -0.05 0.13 -0.18 -0.04 2.03 1.89 2kc5A19 MET 111 HG2 -0.10 -0.08 -0.12 -0.04 2.63 2.29 2kc5A19 MET 111 HG3 -0.07 0.02 -0.52 -0.04 2.56 1.94 2kc5A19 MET 111 HE3 -0.08 0.01 -0.14 -0.04 2.10 1.85 2kc5A19 SER 112 H -0.04 0.18 0.11 -0.55 8.46 8.17 2kc5A19 SER 112 HA -0.06 0.17 0.69 -0.75 4.49 4.53 2kc5A19 SER 112 HB2 -0.02 -0.05 0.14 -0.04 3.95 3.99 2kc5A19 SER 112 HB3 0.01 0.13 0.02 -0.04 3.93 4.05 2kc5A19 PRO 113 HA -0.05 0.02 0.39 -0.51 4.44 4.29 2kc5A19 PRO 113 HB2 -0.03 0.15 -0.00 -0.04 2.28 2.35 2kc5A19 PRO 113 HB3 -0.04 -0.08 0.07 -0.04 2.02 1.92 2kc5A19 PRO 113 HG2 -0.11 0.24 -0.11 -0.04 2.03 2.01 2kc5A19 PRO 113 HG3 -0.09 -0.03 -0.22 -0.04 2.03 1.65 2kc5A19 PRO 113 HD2 -0.08 0.10 -0.44 -0.04 3.68 3.22 2kc5A19 PRO 113 HD3 -0.12 0.19 -0.19 -0.04 3.65 3.49 2kc5A19 LEU 114 H -0.03 0.05 0.07 -0.55 8.37 7.92 2kc5A19 LEU 114 HA -0.02 0.00 0.27 -0.75 4.35 3.85 2kc5A19 LEU 114 HB2 0.01 0.13 -0.13 -0.04 1.64 1.61 2kc5A19 LEU 114 HB3 -0.02 0.08 0.23 -0.04 1.64 1.89 2kc5A19 LEU 114 HG 0.01 -0.00 0.02 -0.04 1.64 1.62 2kc5A19 LEU 114 HD13 -0.00 0.00 -0.03 -0.04 0.93 0.86 2kc5A19 LEU 114 HD23 0.02 -0.02 -0.09 -0.04 0.89 0.76 2kc5A19 SER 115 H -0.06 -0.06 -0.12 -0.55 8.46 7.67 2kc5A19 SER 115 HA -0.24 0.21 0.63 -0.75 4.49 4.34 2kc5A19 SER 115 HB2 -0.04 -0.10 -0.03 -0.04 3.95 3.73 2kc5A19 SER 115 HB3 -0.08 0.00 0.09 -0.04 3.93 3.90 2kc5A19 HIS 116 H -0.31 0.17 0.13 -0.55 8.41 7.86 2kc5A19 HIS 116 HA 0.00 0.16 0.20 -0.75 4.63 4.23 2kc5A19 HIS 116 HB2 0.00 -0.04 0.09 -0.04 3.26 3.28 2kc5A19 HIS 116 HB3 0.00 0.04 0.08 -0.04 3.20 3.28 2kc5A19 HIS 116 HD2 0.01 0.04 0.01 -0.04 6.97 6.98 2kc5A19 HIS 116 HE1 0.00 0.01 0.03 -0.04 7.75 7.75 2kc5A19 SER 117 H 0.05 0.01 -0.25 -0.55 8.46 7.74 2kc5A19 SER 117 HA 0.04 0.17 0.55 -0.75 4.49 4.50 2kc5A19 SER 117 HB2 0.02 -0.02 -0.05 -0.04 3.95 3.86 2kc5A19 SER 117 HB3 0.02 0.01 0.09 -0.04 3.93 4.00 2kc5A19 MET 118 H 0.01 0.47 -0.45 -0.55 8.47 7.94 2kc5A19 MET 118 HA -0.01 -0.03 0.40 -0.75 4.52 4.13 2kc5A19 MET 118 HB2 -0.01 0.26 0.06 -0.04 2.15 2.41 2kc5A19 MET 118 HB3 -0.01 -0.01 0.01 -0.04 2.03 1.97 2kc5A19 MET 118 HG2 -0.02 0.01 -0.06 -0.04 2.63 2.52 2kc5A19 MET 118 HG3 -0.03 -0.06 -0.03 -0.04 2.56 2.40 2kc5A19 MET 118 HE3 -0.02 0.05 -0.16 -0.04 2.10 1.93 2kc5A19 SER 119 H -0.01 0.14 0.23 -0.55 8.46 8.27 2kc5A19 SER 119 HA 0.00 0.26 0.62 -0.75 4.49 4.62 2kc5A19 SER 119 HB2 -0.01 -0.04 0.15 -0.04 3.95 4.00 2kc5A19 SER 119 HB3 -0.00 0.29 -0.18 -0.04 3.93 4.00 2kc5A19 ILE 120 H -0.01 0.27 0.17 -0.55 8.25 8.13 2kc5A19 ILE 120 HA -0.04 0.13 0.47 -0.75 4.18 3.99 2kc5A19 ILE 120 HB -0.04 -0.01 0.09 -0.04 1.89 1.90 2kc5A19 ILE 120 HG12 -0.02 0.07 0.06 -0.04 1.49 1.56 2kc5A19 ILE 120 HG13 -0.01 0.06 0.08 -0.04 1.21 1.31 2kc5A19 ILE 120 HG23 -0.06 0.02 0.03 -0.04 0.93 0.88 2kc5A19 ILE 120 HD13 -0.01 0.00 0.11 -0.04 0.88 0.95 2kc5A19 GLU 121 H -0.04 0.10 -0.19 -0.55 8.60 7.93 2kc5A19 GLU 121 HA -0.08 0.12 0.35 -0.75 4.29 3.92 2kc5A19 GLU 121 HB2 -0.03 0.01 0.07 -0.04 2.09 2.10 2kc5A19 GLU 121 HB3 -0.03 0.07 0.03 -0.04 1.99 2.01 2kc5A19 GLU 121 HG2 -0.04 0.04 0.00 -0.04 2.34 2.30 2kc5A19 GLU 121 HG3 -0.03 -0.06 0.05 -0.04 2.34 2.26 2kc5A19 GLU 122 H -0.03 0.05 -0.17 -0.55 8.60 7.91 2kc5A19 GLU 122 HA -0.02 0.07 0.40 -0.75 4.29 3.98 2kc5A19 GLU 122 HB2 -0.02 -0.26 0.18 -0.04 2.09 1.95 2kc5A19 GLU 122 HB3 -0.02 0.05 0.00 -0.04 1.99 1.99 2kc5A19 GLU 122 HG2 -0.01 -0.06 0.01 -0.04 2.34 2.24 2kc5A19 GLU 122 HG3 -0.01 0.20 -0.03 -0.04 2.34 2.47 2kc5A19 GLY 123 H -0.05 0.43 -0.34 -0.55 8.43 7.92 2kc5A19 GLY 123 HA2 -0.02 0.04 0.40 -0.51 4.01 3.93 2kc5A19 GLY 123 HA3 -0.06 0.10 0.29 -0.51 4.01 3.84 2kc5A19 GLN 124 H -0.19 0.46 -0.07 -0.55 8.47 8.13 2kc5A19 GLN 124 HA -0.42 0.03 0.29 -0.75 4.36 3.50 2kc5A19 GLN 124 HB2 -0.23 0.06 0.19 -0.04 2.15 2.14 2kc5A19 GLN 124 HB3 -0.33 -0.02 0.03 -0.04 2.02 1.66 2kc5A19 GLN 124 HG2 -1.72 -0.03 -0.01 -0.04 2.40 0.60 2kc5A19 GLN 124 HG3 -0.49 0.11 0.08 -0.04 2.39 2.05 2kc5A19 GLN 124 HE21 -0.34 0.00 -0.01 -0.04 6.97 6.58 2kc5A19 GLN 124 HE22 -0.15 0.00 -0.01 -0.04 7.69 7.49 2kc5A19 ARG 125 H -0.06 0.71 0.03 -0.55 8.46 8.58 2kc5A19 ARG 125 HA 0.02 0.01 0.24 -0.75 4.34 3.86 2kc5A19 ARG 125 HB2 -0.02 0.00 0.08 -0.04 1.90 1.92 2kc5A19 ARG 125 HB3 -0.02 0.03 0.04 -0.04 1.80 1.81 2kc5A19 ARG 125 HG2 0.00 -0.00 -0.05 -0.04 1.67 1.58 2kc5A19 ARG 125 HG3 0.01 0.01 -0.13 -0.04 1.67 1.51 2kc5A19 ARG 125 HD2 0.03 -0.08 0.10 -0.04 3.22 3.23 2kc5A19 ARG 125 HD3 0.02 0.01 0.01 -0.04 3.22 3.22 2kc5A19 LEU 126 H -0.00 0.49 -0.47 -0.55 8.37 7.85 2kc5A19 LEU 126 HA 0.00 0.03 0.62 -0.75 4.35 4.25 2kc5A19 LEU 126 HB2 -0.01 -0.03 0.06 -0.04 1.64 1.62 2kc5A19 LEU 126 HB3 -0.01 0.11 0.06 -0.04 1.64 1.76 2kc5A19 LEU 126 HG -0.03 -0.00 -0.09 -0.04 1.64 1.47 2kc5A19 LEU 126 HD13 -0.02 -0.02 -0.03 -0.04 0.93 0.82 2kc5A19 LEU 126 HD23 -0.03 -0.01 -0.09 -0.04 0.89 0.72 2kc5A19 THR 127 H 0.06 0.45 -0.14 -0.55 8.28 8.10 2kc5A19 THR 127 HA 0.03 0.05 0.39 -0.75 4.39 4.11 2kc5A19 THR 127 HB 0.30 0.07 0.09 -0.04 4.32 4.74 2kc5A19 THR 127 HG23 0.08 -0.04 -0.26 -0.04 1.22 0.95 2kc5A19 ASP 128 H 0.15 0.53 -0.15 -0.55 8.40 8.38 2kc5A19 ASP 128 HA 0.47 0.03 0.30 -0.75 4.63 4.67 2kc5A19 ASP 128 HB2 0.18 -0.01 0.05 -0.04 2.71 2.89 2kc5A19 ASP 128 HB3 0.12 0.06 0.12 -0.04 2.70 2.96 2kc5A19 ASP 129 H 0.06 0.69 -0.05 -0.55 8.40 8.56 2kc5A19 ASP 129 HA 0.02 -0.00 0.32 -0.75 4.63 4.21 2kc5A19 ASP 129 HB2 0.02 0.02 0.12 -0.04 2.71 2.84 2kc5A19 ASP 129 HB3 0.00 0.03 0.14 -0.04 2.70 2.83 2kc5A19 CYS 130 H -0.02 0.51 -0.43 -0.55 8.50 8.01 2kc5A19 CYS 130 HA -0.12 0.01 0.27 -0.75 4.58 3.99 2kc5A19 CYS 130 HB2 -0.07 0.02 0.05 -0.04 2.97 2.93 2kc5A19 CYS 130 HB3 -0.08 0.07 0.05 -0.04 2.97 2.97 2kc5A19 ALA 131 H -0.14 0.36 -0.31 -0.55 8.40 7.77 2kc5A19 ALA 131 HA -0.34 0.05 0.52 -0.75 4.34 3.82 2kc5A19 ALA 131 HB3 -0.89 0.01 -0.04 -0.04 1.41 0.44 2kc5A19 ARG 132 H -0.27 0.63 -0.04 -0.55 8.46 8.23 2kc5A19 ARG 132 HA -0.21 0.10 0.22 -0.75 4.34 3.69 2kc5A19 ARG 132 HB2 0.03 -0.03 0.04 -0.04 1.90 1.89 2kc5A19 ARG 132 HB3 -0.03 0.02 0.13 -0.04 1.80 1.88 2kc5A19 ARG 132 HG2 0.03 -0.07 -0.08 -0.04 1.67 1.51 2kc5A19 ARG 132 HG3 -0.01 0.02 -0.36 -0.04 1.67 1.28 2kc5A19 ARG 132 HD2 -0.01 0.16 -0.03 -0.04 3.22 3.30 2kc5A19 ARG 132 HD3 0.05 -0.04 -0.04 -0.04 3.22 3.14 2kc5A19 MET 133 H -0.10 0.73 -0.11 -0.55 8.47 8.44 2kc5A19 MET 133 HA -0.00 -0.02 0.31 -0.75 4.52 4.05 2kc5A19 MET 133 HB2 0.07 -0.07 0.05 -0.04 2.15 2.17 2kc5A19 MET 133 HB3 -0.03 0.06 0.08 -0.04 2.03 2.09 2kc5A19 MET 133 HG2 -0.23 0.24 -0.02 -0.04 2.63 2.57 2kc5A19 MET 133 HG3 -0.35 -0.03 -0.29 -0.04 2.56 1.85 2kc5A19 MET 133 HE3 -0.56 0.04 -0.02 -0.04 2.10 1.52 2kc5A19 ILE 134 H -0.21 0.48 -0.54 -0.55 8.25 7.42 2kc5A19 ILE 134 HA -0.04 0.02 0.74 -0.75 4.18 4.15 2kc5A19 ILE 134 HB -0.16 -0.10 0.15 -0.04 1.89 1.73 2kc5A19 ILE 134 HG12 -0.28 0.25 0.16 -0.04 1.49 1.58 2kc5A19 ILE 134 HG13 -0.31 -0.02 -0.12 -0.04 1.21 0.72 2kc5A19 ILE 134 HG23 -0.62 0.04 -0.07 -0.04 0.93 0.24 2kc5A19 ILE 134 HD13 -0.09 -0.04 0.01 -0.04 0.88 0.72 2kc5A19 LEU 135 H -0.13 0.59 -0.45 -0.55 8.37 7.84 2kc5A19 LEU 135 HA -0.20 0.06 0.72 -0.75 4.35 4.18 2kc5A19 LEU 135 HB2 -0.40 0.06 -0.30 -0.04 1.64 0.95 2kc5A19 LEU 135 HB3 -0.31 -0.00 -0.07 -0.04 1.64 1.21 2kc5A19 LEU 135 HG -0.04 0.06 0.05 -0.04 1.64 1.67 2kc5A19 LEU 135 HD13 -0.26 -0.01 -0.03 -0.04 0.93 0.59 2kc5A19 LEU 135 HD23 -0.23 -0.06 -0.06 -0.04 0.89 0.50 2kc5A19 SER 136 H 0.01 0.14 -0.04 -0.55 8.46 8.03 2kc5A19 SER 136 HA 0.02 0.14 0.50 -0.75 4.49 4.40 2kc5A19 SER 136 HB2 0.05 -0.03 0.12 -0.04 3.95 4.05 2kc5A19 SER 136 HB3 0.04 -0.02 0.17 -0.04 3.93 4.08 2kc5A19 LEU 137 H 0.05 0.47 -0.76 -0.55 8.37 7.58 2kc5A19 LEU 137 HA 0.07 0.12 0.40 -0.75 4.35 4.18 2kc5A19 LEU 137 HB2 0.07 0.03 0.08 -0.04 1.64 1.78 2kc5A19 LEU 137 HB3 0.08 0.09 -0.03 -0.04 1.64 1.73 2kc5A19 LEU 137 HG 0.10 -0.02 -0.06 -0.04 1.64 1.62 2kc5A19 LEU 137 HD13 0.24 -0.01 -0.08 -0.04 0.93 1.03 2kc5A19 LEU 137 HD23 0.11 -0.00 -0.19 -0.04 0.89 0.77 2kc5A19 PRO 138 HA 0.17 0.12 0.87 -0.51 4.44 5.10 2kc5A19 PRO 138 HB2 0.10 0.00 -0.01 -0.04 2.28 2.33 2kc5A19 PRO 138 HB3 0.14 0.05 0.04 -0.04 2.02 2.21 2kc5A19 PRO 138 HG2 0.07 0.01 0.07 -0.04 2.03 2.13 2kc5A19 PRO 138 HG3 0.07 0.03 0.02 -0.04 2.03 2.12 2kc5A19 PRO 138 HD2 0.07 0.09 0.21 -0.04 3.68 4.02 2kc5A19 PRO 138 HD3 0.07 0.15 0.01 -0.04 3.65 3.84 2kc5A19 VAL 139 H 0.16 0.25 0.24 -0.55 8.24 8.34 2kc5A19 VAL 139 HA 0.09 0.07 0.42 -0.75 4.13 3.96 2kc5A19 VAL 139 HB 0.09 0.13 -0.08 -0.04 2.12 2.23 2kc5A19 VAL 139 HG13 0.15 0.04 -0.02 -0.04 0.97 1.10 2kc5A19 VAL 139 HG23 0.09 0.02 0.10 -0.04 0.95 1.12 2kc5A19 THR 140 H 0.09 0.10 0.12 -0.55 8.28 8.04 2kc5A19 THR 140 HA 0.05 0.03 0.37 -0.75 4.39 4.09 2kc5A19 THR 140 HB 0.09 0.01 0.03 -0.04 4.32 4.42 2kc5A19 THR 140 HG23 0.03 0.01 -0.09 -0.04 1.22 1.13 2kc5A19 ASN 141 H -0.01 0.18 0.14 -0.55 8.53 8.30 2kc5A19 ASN 141 HA -0.02 0.19 0.71 -0.75 4.76 4.88 2kc5A19 ASN 141 HB2 0.04 0.11 -0.13 -0.04 2.88 2.85 2kc5A19 ASN 141 HB3 -0.12 -0.08 0.01 -0.04 2.79 2.56 2kc5A19 ASN 141 HD21 -3.08 0.04 0.13 -0.04 7.03 4.08 2kc5A19 ASN 141 HD22 -1.36 -0.14 0.14 -0.04 7.74 6.34 2kc5A19 PRO 142 HA -0.09 0.03 0.48 -0.51 4.44 4.35 2kc5A19 PRO 142 HB2 -0.13 0.08 -0.05 -0.04 2.28 2.14 2kc5A19 PRO 142 HB3 -0.04 0.00 0.08 -0.04 2.02 2.02 2kc5A19 PRO 142 HG2 0.13 0.09 0.08 -0.04 2.03 2.29 2kc5A19 PRO 142 HG3 0.06 -0.02 0.03 -0.04 2.03 2.06 2kc5A19 PRO 142 HD2 -0.50 0.21 0.25 -0.04 3.68 3.60 2kc5A19 PRO 142 HD3 0.16 0.13 0.07 -0.04 3.65 3.97 2kc5A19 ASP 143 H -0.09 0.23 0.21 -0.55 8.40 8.20 2kc5A19 ASP 143 HA -0.13 0.11 0.78 -0.75 4.63 4.63 2kc5A19 ASP 143 HB2 -0.11 0.07 -0.07 -0.04 2.71 2.56 2kc5A19 ASP 143 HB3 -0.07 -0.03 0.06 -0.04 2.70 2.63 2kc5A19 VAL 144 H -0.06 0.20 0.13 -0.55 8.24 7.97 2kc5A19 VAL 144 HA -0.04 0.18 0.74 -0.75 4.13 4.25 2kc5A19 VAL 144 HB -0.07 0.12 -0.02 -0.04 2.12 2.11 2kc5A19 VAL 144 HG13 -0.07 0.00 -0.27 -0.04 0.97 0.59 2kc5A19 VAL 144 HG23 -0.14 -0.01 -0.24 -0.04 0.95 0.52 2kc5A19 PRO 145 HA -0.01 0.03 0.63 -0.51 4.44 4.58 2kc5A19 PRO 145 HB2 -0.02 0.08 0.03 -0.04 2.28 2.33 2kc5A19 PRO 145 HB3 -0.02 0.01 0.12 -0.04 2.02 2.09 2kc5A19 PRO 145 HG2 -0.03 0.03 0.11 -0.04 2.03 2.10 2kc5A19 PRO 145 HG3 -0.02 0.04 0.08 -0.04 2.03 2.09 2kc5A19 PRO 145 HD2 -0.04 0.09 0.21 -0.04 3.68 3.90 2kc5A19 PRO 145 HD3 -0.03 0.13 0.14 -0.04 3.65 3.85 2kc5A19 HIS 146 H 0.07 0.07 0.19 -0.55 8.41 8.19 2kc5A19 HIS 146 HA -0.08 0.01 0.16 -0.75 4.63 3.96 2kc5A19 HIS 146 HB2 -0.08 0.01 0.16 -0.04 3.26 3.31 2kc5A19 HIS 146 HB3 -0.07 0.03 -0.00 -0.04 3.20 3.11 2kc5A19 HIS 146 HD2 -0.10 0.28 -0.08 -0.04 6.97 7.03 2kc5A19 HIS 146 HE1 -0.23 0.20 0.16 -0.04 7.75 7.84 2kc5A19 ALA 147 H -0.63 0.04 0.13 -0.55 8.40 7.38 2kc5A19 ALA 147 HA -0.09 0.09 0.50 -0.75 4.34 4.08 2kc5A19 ALA 147 HB3 -0.17 0.02 0.07 -0.04 1.41 1.28 2kc5A19 GLY 148 H -0.04 0.09 0.15 -0.55 8.43 8.08 2kc5A19 GLY 148 HA2 0.00 0.02 0.50 -0.51 4.01 4.03 2kc5A19 GLY 148 HA3 -0.01 0.04 0.31 -0.51 4.01 3.84 2kc5A19 ARG 149 H -0.01 0.03 0.13 -0.55 8.46 8.06 2kc5A19 ARG 149 HA -0.04 0.11 0.57 -0.75 4.34 4.23 2kc5A19 ARG 149 HB2 -0.04 0.17 0.05 -0.04 1.90 2.04 2kc5A19 ARG 149 HB3 -0.03 -0.09 0.07 -0.04 1.80 1.71 2kc5A19 ARG 149 HG2 -0.02 -0.10 0.05 -0.04 1.67 1.56 2kc5A19 ARG 149 HG3 -0.02 0.07 -0.18 -0.04 1.67 1.50 2kc5A19 ARG 149 HD2 -0.03 0.07 -0.03 -0.04 3.22 3.19 2kc5A19 ARG 149 HD3 -0.04 -0.03 -0.02 -0.04 3.22 3.09 2kc5A19 ARG 150 H -0.03 0.69 0.36 -0.55 8.46 8.92 2kc5A19 ARG 150 HA -0.01 0.00 0.50 -0.75 4.34 4.07 2kc5A19 ARG 150 HB2 -0.01 -0.01 0.09 -0.04 1.90 1.92 2kc5A19 ARG 150 HB3 -0.00 0.02 0.02 -0.04 1.80 1.79 2kc5A19 ARG 150 HG2 -0.00 -0.05 0.06 -0.04 1.67 1.64 2kc5A19 ARG 150 HG3 -0.01 0.06 0.13 -0.04 1.67 1.80 2kc5A19 ARG 150 HD2 0.01 0.13 0.01 -0.04 3.22 3.32 2kc5A19 ARG 150 HD3 0.01 -0.04 0.01 -0.04 3.22 3.16 2kc5A19 ALA 151 H -0.00 0.11 0.20 -0.55 8.40 8.16 2kc5A19 ALA 151 HA 0.00 0.11 0.76 -0.75 4.34 4.46 2kc5A19 ALA 151 HB3 0.00 0.00 0.10 -0.04 1.41 1.47 2kc5A19 LEU 152 H 0.02 0.31 0.21 -0.55 8.37 8.36 2kc5A19 LEU 152 HA 0.03 0.11 0.51 -0.75 4.35 4.24 2kc5A19 LEU 152 HB2 0.04 -0.01 0.04 -0.04 1.64 1.66 2kc5A19 LEU 152 HB3 0.02 0.11 -0.30 -0.04 1.64 1.43 2kc5A19 LEU 152 HG 0.06 -0.04 -0.36 -0.04 1.64 1.27 2kc5A19 LEU 152 HD13 0.00 -0.01 -0.11 -0.04 0.93 0.77 2kc5A19 LEU 152 HD23 0.01 0.02 -0.09 -0.04 0.89 0.80 2kc5A19 LEU 153 H 0.07 0.29 0.10 -0.55 8.37 8.29 2kc5A19 LEU 153 HA 0.07 0.11 0.60 -0.75 4.35 4.37 2kc5A19 LEU 153 HB2 0.03 0.06 -0.07 -0.04 1.64 1.62 2kc5A19 LEU 153 HB3 0.04 -0.01 0.09 -0.04 1.64 1.71 2kc5A19 LEU 153 HG 0.02 -0.01 -0.01 -0.04 1.64 1.60 2kc5A19 LEU 153 HD13 0.01 -0.01 -0.21 -0.04 0.93 0.69 2kc5A19 LEU 153 HD23 0.02 0.01 0.06 -0.04 0.89 0.94 2kc5A19 PHE 154 H 0.12 0.32 0.16 -0.55 8.34 8.40 2kc5A19 PHE 154 HA 0.01 0.13 0.62 -0.75 4.62 4.63 2kc5A19 PHE 154 HB2 0.01 0.08 -0.15 -0.04 3.15 3.06 2kc5A19 PHE 154 HB3 0.01 -0.02 -0.08 -0.04 3.06 2.94 2kc5A19 PHE 154 HD2 0.02 0.03 -0.04 -0.04 7.28 7.24 2kc5A19 PHE 154 HE2 0.02 0.01 -0.05 -0.04 7.38 7.32 2kc5A19 PHE 154 HZ 0.02 0.02 -0.07 -0.04 7.32 7.25 2kc5A19 GLY 155 H -1.22 0.30 0.18 -0.55 8.43 7.14 2kc5A19 GLY 155 HA2 -0.37 0.09 0.34 -0.51 4.01 3.57 2kc5A19 GLY 155 HA3 -0.27 0.09 0.38 -0.51 4.01 3.69 2kc5A19 ARG 156 H -0.22 0.21 0.04 -0.55 8.46 7.94 2kc5A19 ARG 156 HA -0.22 0.10 0.62 -0.75 4.34 4.08 2kc5A19 ARG 156 HB2 -0.04 0.01 0.16 -0.04 1.90 1.99 2kc5A19 ARG 156 HB3 -0.01 0.11 0.14 -0.04 1.80 2.00 2kc5A19 ARG 156 HG2 0.13 0.03 -0.04 -0.04 1.67 1.75 2kc5A19 ARG 156 HG3 0.03 -0.08 -0.03 -0.04 1.67 1.55 2kc5A19 ARG 156 HD2 0.18 -0.00 -0.02 -0.04 3.22 3.34 2kc5A19 ARG 156 HD3 0.07 0.01 0.01 -0.04 3.22 3.27 2kc5A19 ARG 157 H -0.19 0.41 -0.25 -0.55 8.46 7.89 2kc5A19 ARG 157 HA -0.06 0.11 0.49 -0.75 4.34 4.13 2kc5A19 ARG 157 HB2 -0.07 0.01 0.01 -0.04 1.90 1.80 2kc5A19 ARG 157 HB3 -0.05 0.01 0.03 -0.04 1.80 1.76 2kc5A19 ARG 157 HG2 -0.13 -0.00 -0.12 -0.04 1.67 1.38 2kc5A19 ARG 157 HG3 -0.07 0.02 -0.04 -0.04 1.67 1.54 2kc5A19 ARG 157 HD2 -0.09 -0.05 -0.25 -0.04 3.22 2.79 2kc5A19 ARG 157 HD3 -0.07 0.01 -0.08 -0.04 3.22 3.04 2kc5A19 SER 158 H -0.06 0.04 -0.09 -0.55 8.46 7.80 2kc5A19 SER 158 HA -0.01 0.04 0.52 -0.75 4.49 4.28 2kc5A19 SER 158 HB2 0.01 0.02 0.05 -0.04 3.95 3.99 2kc5A19 SER 158 HB3 0.01 0.03 0.03 -0.04 3.93 3.96 2kc5A19 GLY 159 H -0.00 0.12 0.17 -0.55 8.43 8.17 2kc5A19 GLY 159 HA2 0.00 0.01 0.29 -0.51 4.01 3.79 2kc5A19 GLY 159 HA3 0.01 0.05 0.38 -0.51 4.01 3.94 2kc5A19 GLU 160 H -0.01 0.20 -0.34 -0.55 8.60 7.90 2kc5A19 GLU 160 HA -0.01 0.04 0.47 -0.75 4.29 4.03 2kc5A19 GLU 160 HB2 -0.03 0.09 0.06 -0.04 2.09 2.17 2kc5A19 GLU 160 HB3 -0.02 -0.02 0.08 -0.04 1.99 1.99 2kc5A19 GLU 160 HG2 -0.01 0.13 -0.19 -0.04 2.34 2.22 2kc5A19 GLU 160 HG3 -0.02 -0.04 0.04 -0.04 2.34 2.29 2kc5A19 ASN 161 H -0.00 0.10 0.17 -0.55 8.53 8.25 2kc5A19 ASN 161 HA -0.00 0.09 0.52 -0.75 4.76 4.61 2kc5A19 ASN 161 HB2 0.00 0.05 0.10 -0.04 2.88 2.99 2kc5A19 ASN 161 HB3 -0.00 -0.02 0.12 -0.04 2.79 2.84 2kc5A19 ASN 161 HD21 0.00 0.03 0.03 -0.04 7.03 7.05 2kc5A19 ASN 161 HD22 0.00 -0.00 0.00 -0.04 7.74 7.70 2kc5A19 ALA 162 H -0.00 0.31 0.07 -0.55 8.40 8.23 2kc5A19 ALA 162 HA -0.01 0.17 0.41 -0.75 4.34 4.16 2kc5A19 ALA 162 HB3 -0.01 0.03 -0.04 -0.04 1.41 1.35