============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. PHE 14 1.000 10.723 28.651 80.920 -99.200 -91.000 PHE 28 1.000 14.608 30.482 75.077 -99.200 -91.000 PHE 32 1.000 12.482 25.205 76.867 -99.200 -91.000 TYR 46 0.840 13.752 25.087 88.615 -99.200 -91.000 PHE 48 1.000 8.004 23.373 86.466 -99.200 -91.000 TYR 62 0.840 -8.825 24.313 75.073 -99.200 -91.000 TYR 77 0.840 -15.389 14.673 88.037 -99.200 -91.000 PHE 82 1.000 -4.198 29.585 90.186 -99.200 -91.000 TYR 84 0.840 2.696 32.732 90.748 -99.200 -91.000 HIS 93 0.900 0.121 34.569 73.316 -99.200 -91.000 HIS 100 0.900 -13.961 38.198 69.146 -99.200 -91.000 HIS 113 0.900 -15.241 29.176 69.408 -99.200 -91.000 PHE 116 1.000 -22.481 27.059 75.079 -99.200 -91.000 HIS 118 0.900 -16.248 18.813 74.571 -99.200 -91.000 TYR 120 0.840 -24.140 24.249 70.165 -99.200 -91.000 PHE 128 1.000 -24.909 19.773 79.133 -99.200 -91.000 HIS 129 0.900 -30.856 25.095 82.262 -99.200 -91.000 TYR 134 0.840 -14.237 39.216 82.162 -99.200 -91.000 PHE 135 1.000 -15.272 37.414 90.237 -99.200 -91.000 TYR 138 0.840 -5.936 48.395 91.649 -99.200 -91.000 HIS 156 0.900 -22.459 37.768 101.969 -99.200 -91.000 TYR 164 0.840 -22.077 33.072 97.092 -99.200 -91.000 PHE 172 1.000 -29.254 31.533 83.467 -99.200 -91.000 HIS 191 0.900 -10.161 49.967 78.037 -99.200 -91.000 HIS 200 0.900 -7.385 47.790 86.015 -99.200 -91.000 HIS 205 0.900 -5.057 38.795 91.643 -99.200 -91.000 PHE 208 1.000 -15.541 33.956 81.093 -99.200 -91.000 TYR 228 0.840 -14.260 30.448 90.514 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kinA1 ALA 2 HA 0.00 -0.05 0.13 -0.75 4.34 3.67 3kinA1 ALA 2 HB3 0.00 -0.02 0.05 -0.04 1.41 1.40 3kinA1 ASP 3 H 0.01 0.14 -0.01 -0.55 8.40 8.00 3kinA1 ASP 3 HA 0.01 0.18 0.67 -0.75 4.63 4.73 3kinA1 ASP 3 HB2 0.01 -0.09 -0.06 -0.04 2.71 2.53 3kinA1 ASP 3 HB3 0.01 -0.01 0.01 -0.04 2.70 2.68 3kinA1 PRO 4 HA 0.05 0.07 0.58 -0.51 4.44 4.62 3kinA1 PRO 4 HB2 0.03 0.02 -0.08 -0.04 2.28 2.22 3kinA1 PRO 4 HB3 0.04 0.03 0.07 -0.04 2.02 2.12 3kinA1 PRO 4 HG2 0.02 0.03 0.02 -0.04 2.03 2.06 3kinA1 PRO 4 HG3 0.02 0.06 -0.01 -0.04 2.03 2.05 3kinA1 PRO 4 HD2 0.02 0.08 0.17 -0.04 3.68 3.91 3kinA1 PRO 4 HD3 0.01 0.24 0.02 -0.04 3.65 3.88 3kinA1 ALA 5 H 0.05 0.13 0.16 -0.55 8.40 8.20 3kinA1 ALA 5 HA 0.02 0.17 0.97 -0.75 4.34 4.75 3kinA1 ALA 5 HB3 0.02 0.02 0.03 -0.04 1.41 1.44 3kinA1 GLU 6 H 0.01 0.08 0.15 -0.55 8.60 8.29 3kinA1 GLU 6 HA 0.01 0.09 0.43 -0.75 4.29 4.07 3kinA1 GLU 6 HB2 0.00 -0.02 0.04 -0.04 2.09 2.07 3kinA1 GLU 6 HB3 0.00 -0.03 0.02 -0.04 1.99 1.94 3kinA1 GLU 6 HG2 0.01 0.01 0.06 -0.04 2.34 2.38 3kinA1 GLU 6 HG3 0.01 -0.01 0.02 -0.04 2.34 2.31 3kinA1 CYS 7 H 0.00 0.18 0.05 -0.55 8.50 8.18 3kinA1 CYS 7 HA -0.01 0.02 0.51 -0.75 4.58 4.35 3kinA1 CYS 7 HB2 -0.03 0.04 0.00 -0.04 2.97 2.95 3kinA1 CYS 7 HB3 -0.02 0.13 -0.09 -0.04 2.97 2.95 3kinA1 SER 8 H -0.01 0.09 0.08 -0.55 8.46 8.08 3kinA1 SER 8 HA -0.00 0.02 0.48 -0.75 4.49 4.23 3kinA1 SER 8 HB2 -0.01 -0.04 0.11 -0.04 3.95 3.97 3kinA1 SER 8 HB3 -0.00 0.14 -0.07 -0.04 3.93 3.95 3kinA1 ILE 9 H -0.01 0.07 0.20 -0.55 8.25 7.95 3kinA1 ILE 9 HA -0.04 0.08 0.61 -0.75 4.18 4.08 3kinA1 ILE 9 HB -0.04 -0.05 0.16 -0.04 1.89 1.93 3kinA1 ILE 9 HG12 -0.02 0.05 0.09 -0.04 1.49 1.57 3kinA1 ILE 9 HG13 -0.01 -0.04 0.15 -0.04 1.21 1.27 3kinA1 ILE 9 HG23 -0.10 0.06 0.06 -0.04 0.93 0.90 3kinA1 ILE 9 HD13 -0.00 -0.01 0.06 -0.04 0.88 0.89 3kinA1 LYS 10 H -0.05 0.11 0.19 -0.55 8.42 8.12 3kinA1 LYS 10 HA -0.01 0.09 0.65 -0.75 4.32 4.29 3kinA1 LYS 10 HB2 -0.05 0.01 -0.02 -0.04 1.87 1.76 3kinA1 LYS 10 HB3 -0.02 -0.01 0.12 -0.04 1.79 1.84 3kinA1 LYS 10 HG2 -0.04 0.07 0.12 -0.04 1.46 1.56 3kinA1 LYS 10 HG3 -0.06 -0.00 0.10 -0.04 1.46 1.46 3kinA1 LYS 10 HD2 -0.05 -0.02 -0.00 -0.04 1.69 1.58 3kinA1 LYS 10 HD3 -0.04 0.02 0.01 -0.04 1.68 1.62 3kinA1 LYS 10 HE2 -0.03 -0.01 -0.01 -0.04 2.99 2.89 3kinA1 LYS 10 HE3 -0.02 -0.02 0.01 -0.04 2.99 2.92 3kinA1 VAL 11 H 0.01 0.12 0.24 -0.55 8.24 8.07 3kinA1 VAL 11 HA -0.09 0.19 0.87 -0.75 4.13 4.35 3kinA1 VAL 11 HB 0.12 -0.08 0.10 -0.04 2.12 2.21 3kinA1 VAL 11 HG13 -0.14 0.02 -0.04 -0.04 0.97 0.77 3kinA1 VAL 11 HG23 -0.01 0.05 -0.23 -0.04 0.95 0.71 3kinA1 MET 12 H -0.11 0.22 0.18 -0.55 8.47 8.21 3kinA1 MET 12 HA -0.05 0.26 0.98 -0.75 4.52 4.96 3kinA1 MET 12 HB2 -0.08 -0.01 0.12 -0.04 2.15 2.14 3kinA1 MET 12 HB3 -0.07 -0.01 -0.15 -0.04 2.03 1.76 3kinA1 MET 12 HG2 -0.05 0.01 -0.07 -0.04 2.63 2.48 3kinA1 MET 12 HG3 -0.04 -0.00 -0.12 -0.04 2.56 2.36 3kinA1 MET 12 HE3 -0.05 -0.02 -0.22 -0.04 2.10 1.77 3kinA1 CYS 13 H -0.11 0.56 0.25 -0.55 8.50 8.66 3kinA1 CYS 13 HA -0.42 0.18 0.90 -0.75 4.58 4.48 3kinA1 CYS 13 HB2 -1.21 0.02 -0.06 -0.04 2.97 1.68 3kinA1 CYS 13 HB3 -0.02 -0.04 0.13 -0.04 2.97 2.99 3kinA1 ARG 14 H -0.22 0.21 0.04 -0.55 8.46 7.94 3kinA1 ARG 14 HA -0.01 0.39 1.00 -0.75 4.34 4.96 3kinA1 ARG 14 HB2 -0.06 -0.08 -0.04 -0.04 1.90 1.69 3kinA1 ARG 14 HB3 -0.05 -0.07 -0.01 -0.04 1.80 1.63 3kinA1 ARG 14 HG2 0.03 0.24 -0.02 -0.04 1.67 1.88 3kinA1 ARG 14 HG3 -0.00 -0.07 -0.01 -0.04 1.67 1.54 3kinA1 ARG 14 HD2 -0.00 -0.10 -0.09 -0.04 3.22 2.99 3kinA1 ARG 14 HD3 0.04 -0.06 -0.17 -0.04 3.22 2.99 3kinA1 PHE 15 H 0.20 0.72 0.20 -0.55 8.34 8.90 3kinA1 PHE 15 HA 0.04 0.10 0.87 -0.75 4.62 4.88 3kinA1 PHE 15 HB2 0.24 -0.03 0.04 -0.04 3.15 3.36 3kinA1 PHE 15 HB3 0.19 0.05 -0.06 -0.04 3.06 3.20 3kinA1 PHE 15 HD2 0.12 0.04 -0.16 -0.04 7.28 7.23 3kinA1 PHE 15 HE2 0.07 -0.01 -0.12 -0.04 7.38 7.27 3kinA1 PHE 15 HZ -0.01 -0.01 -0.12 -0.04 7.32 7.14 3kinA1 ARG 16 H 0.18 0.11 0.14 -0.55 8.46 8.34 3kinA1 ARG 16 HA 0.15 0.19 0.76 -0.75 4.34 4.69 3kinA1 ARG 16 HB2 0.08 -0.05 0.07 -0.04 1.90 1.96 3kinA1 ARG 16 HB3 0.07 0.07 0.19 -0.04 1.80 2.09 3kinA1 ARG 16 HG2 0.07 0.24 -0.13 -0.04 1.67 1.82 3kinA1 ARG 16 HG3 0.03 -0.12 0.03 -0.04 1.67 1.57 3kinA1 ARG 16 HD2 0.02 0.06 0.08 -0.04 3.22 3.34 3kinA1 ARG 16 HD3 0.04 -0.02 0.15 -0.04 3.22 3.35 3kinA1 PRO 17 HA 0.27 0.03 0.50 -0.51 4.44 4.73 3kinA1 PRO 17 HB2 0.06 0.12 -0.02 -0.04 2.28 2.41 3kinA1 PRO 17 HB3 0.08 0.02 0.08 -0.04 2.02 2.15 3kinA1 PRO 17 HG2 0.03 -0.03 -0.01 -0.04 2.03 1.99 3kinA1 PRO 17 HG3 0.03 0.06 0.06 -0.04 2.03 2.14 3kinA1 PRO 17 HD2 0.06 0.05 0.21 -0.04 3.68 3.96 3kinA1 PRO 17 HD3 0.10 0.25 0.23 -0.04 3.65 4.19 3kinA1 LEU 18 H 0.20 0.09 0.13 -0.55 8.37 8.24 3kinA1 LEU 18 HA 0.10 0.05 0.49 -0.75 4.35 4.23 3kinA1 LEU 18 HB2 0.10 -0.01 0.06 -0.04 1.64 1.75 3kinA1 LEU 18 HB3 0.08 -0.01 -0.09 -0.04 1.64 1.57 3kinA1 LEU 18 HG 0.38 -0.02 0.01 -0.04 1.64 1.96 3kinA1 LEU 18 HD13 0.16 0.02 -0.13 -0.04 0.93 0.95 3kinA1 LEU 18 HD23 0.09 0.01 -0.18 -0.04 0.89 0.77 3kinA1 ASN 19 H 0.04 0.08 0.17 -0.55 8.53 8.28 3kinA1 ASN 19 HA 0.02 0.27 0.85 -0.75 4.76 5.15 3kinA1 ASN 19 HB2 0.01 -0.08 0.11 -0.04 2.88 2.88 3kinA1 ASN 19 HB3 0.01 0.17 0.03 -0.04 2.79 2.96 3kinA1 ASN 19 HD21 0.01 0.02 0.04 -0.04 7.03 7.05 3kinA1 ASN 19 HD22 0.00 0.08 0.04 -0.04 7.74 7.83 3kinA1 GLU 20 H 0.01 0.21 0.12 -0.55 8.60 8.39 3kinA1 GLU 20 HA 0.01 0.08 0.30 -0.75 4.29 3.92 3kinA1 GLU 20 HB2 0.00 -0.01 0.15 -0.04 2.09 2.20 3kinA1 GLU 20 HB3 0.00 0.04 -0.02 -0.04 1.99 1.97 3kinA1 GLU 20 HG2 0.00 0.02 0.05 -0.04 2.34 2.37 3kinA1 GLU 20 HG3 0.00 0.02 0.07 -0.04 2.34 2.39 3kinA1 ALA 21 H 0.01 0.05 -0.20 -0.55 8.40 7.71 3kinA1 ALA 21 HA 0.01 0.09 0.45 -0.75 4.34 4.13 3kinA1 ALA 21 HB3 0.01 0.00 0.09 -0.04 1.41 1.47 3kinA1 GLU 22 H 0.02 0.03 -0.02 -0.55 8.60 8.08 3kinA1 GLU 22 HA 0.02 0.02 0.29 -0.75 4.29 3.86 3kinA1 GLU 22 HB2 0.03 -0.03 0.19 -0.04 2.09 2.24 3kinA1 GLU 22 HB3 0.04 0.05 -0.08 -0.04 1.99 1.95 3kinA1 GLU 22 HG2 0.02 0.05 0.03 -0.04 2.34 2.40 3kinA1 GLU 22 HG3 0.02 -0.03 0.07 -0.04 2.34 2.35 3kinA1 ILE 23 H 0.02 0.44 -0.42 -0.55 8.25 7.75 3kinA1 ILE 23 HA 0.03 0.08 0.31 -0.75 4.18 3.84 3kinA1 ILE 23 HB 0.02 0.02 -0.01 -0.04 1.89 1.88 3kinA1 ILE 23 HG12 0.03 0.02 -0.10 -0.04 1.49 1.40 3kinA1 ILE 23 HG13 0.03 -0.07 -0.39 -0.04 1.21 0.74 3kinA1 ILE 23 HG23 0.01 0.01 -0.17 -0.04 0.93 0.74 3kinA1 ILE 23 HD13 0.02 -0.01 -0.15 -0.04 0.88 0.69 3kinA1 LEU 24 H 0.01 0.50 -0.01 -0.55 8.37 8.33 3kinA1 LEU 24 HA 0.01 -0.01 0.42 -0.75 4.35 4.01 3kinA1 LEU 24 HB2 0.01 0.28 0.30 -0.04 1.64 2.19 3kinA1 LEU 24 HB3 0.01 -0.01 0.05 -0.04 1.64 1.64 3kinA1 LEU 24 HG 0.01 -0.01 0.06 -0.04 1.64 1.66 3kinA1 LEU 24 HD13 0.01 -0.02 0.04 -0.04 0.93 0.91 3kinA1 LEU 24 HD23 0.00 -0.02 -0.01 -0.04 0.89 0.82 3kinA1 ARG 25 H 0.01 0.55 -0.17 -0.55 8.46 8.29 3kinA1 ARG 25 HA 0.01 0.02 0.47 -0.75 4.34 4.09 3kinA1 ARG 25 HB2 0.01 -0.04 0.04 -0.04 1.90 1.86 3kinA1 ARG 25 HB3 0.01 0.02 0.02 -0.04 1.80 1.81 3kinA1 ARG 25 HG2 0.01 0.04 0.16 -0.04 1.67 1.83 3kinA1 ARG 25 HG3 0.01 -0.03 0.05 -0.04 1.67 1.66 3kinA1 ARG 25 HD2 0.01 -0.00 0.00 -0.04 3.22 3.19 3kinA1 ARG 25 HD3 0.01 -0.03 0.00 -0.04 3.22 3.16 3kinA1 GLY 26 H 0.01 0.51 -0.82 -0.55 8.43 7.58 3kinA1 GLY 26 HA2 0.02 0.09 0.35 -0.51 4.01 3.96 3kinA1 GLY 26 HA3 0.01 -0.07 0.34 -0.51 4.01 3.78 3kinA1 ASP 27 H 0.02 0.32 -0.22 -0.55 8.40 7.98 3kinA1 ASP 27 HA 0.02 0.02 0.40 -0.75 4.63 4.32 3kinA1 ASP 27 HB2 0.03 -0.04 -0.06 -0.04 2.71 2.60 3kinA1 ASP 27 HB3 0.03 0.00 -0.06 -0.04 2.70 2.63 3kinA1 LYS 28 H 0.03 0.11 0.18 -0.55 8.42 8.18 3kinA1 LYS 28 HA 0.07 0.18 0.85 -0.75 4.32 4.66 3kinA1 LYS 28 HB2 0.05 0.03 0.01 -0.04 1.87 1.92 3kinA1 LYS 28 HB3 0.03 0.08 0.01 -0.04 1.79 1.87 3kinA1 LYS 28 HG2 0.02 0.03 0.01 -0.04 1.46 1.47 3kinA1 LYS 28 HG3 0.02 -0.08 0.12 -0.04 1.46 1.48 3kinA1 LYS 28 HD2 0.02 0.06 -0.42 -0.04 1.69 1.30 3kinA1 LYS 28 HD3 0.01 0.02 -0.09 -0.04 1.68 1.58 3kinA1 LYS 28 HE2 -0.01 -0.06 -0.03 -0.04 2.99 2.85 3kinA1 LYS 28 HE3 -0.01 -0.00 -0.06 -0.04 2.99 2.88 3kinA1 PHE 29 H 0.20 0.15 0.11 -0.55 8.34 8.25 3kinA1 PHE 29 HA -0.02 0.00 0.51 -0.75 4.62 4.36 3kinA1 PHE 29 HB2 -0.01 -0.03 0.16 -0.04 3.15 3.23 3kinA1 PHE 29 HB3 -0.04 0.05 0.20 -0.04 3.06 3.23 3kinA1 PHE 29 HD2 -0.05 0.06 -0.02 -0.04 7.28 7.23 3kinA1 PHE 29 HE2 0.04 0.01 -0.04 -0.04 7.38 7.35 3kinA1 PHE 29 HZ 0.26 -0.02 -0.06 -0.04 7.32 7.46 3kinA1 ILE 30 H -0.24 0.09 0.22 -0.55 8.25 7.77 3kinA1 ILE 30 HA -0.08 0.15 0.49 -0.75 4.18 3.99 3kinA1 ILE 30 HB -0.08 -0.08 0.06 -0.04 1.89 1.75 3kinA1 ILE 30 HG12 -0.15 -0.01 0.10 -0.04 1.49 1.39 3kinA1 ILE 30 HG13 -0.18 0.04 -0.12 -0.04 1.21 0.91 3kinA1 ILE 30 HG23 -0.05 0.02 0.03 -0.04 0.93 0.89 3kinA1 ILE 30 HD13 -0.03 -0.01 -0.03 -0.04 0.88 0.76 3kinA1 PRO 31 HA -0.39 0.20 0.54 -0.51 4.44 4.28 3kinA1 PRO 31 HB2 -1.38 0.02 -0.13 -0.04 2.28 0.74 3kinA1 PRO 31 HB3 -1.07 0.00 0.01 -0.04 2.02 0.92 3kinA1 PRO 31 HG2 -1.38 0.04 -0.02 -0.04 2.03 0.62 3kinA1 PRO 31 HG3 -1.14 0.04 0.00 -0.04 2.03 0.89 3kinA1 PRO 31 HD2 -0.87 -0.07 0.01 -0.04 3.68 2.71 3kinA1 PRO 31 HD3 -0.50 0.09 0.13 -0.04 3.65 3.33 3kinA1 LYS 32 H -0.34 0.54 0.34 -0.55 8.42 8.40 3kinA1 LYS 32 HA -0.26 0.12 0.85 -0.75 4.32 4.27 3kinA1 LYS 32 HB2 -0.11 0.08 0.08 -0.04 1.87 1.88 3kinA1 LYS 32 HB3 -0.08 -0.08 0.09 -0.04 1.79 1.68 3kinA1 LYS 32 HG2 -0.04 -0.02 0.01 -0.04 1.46 1.37 3kinA1 LYS 32 HG3 -0.04 -0.01 0.07 -0.04 1.46 1.44 3kinA1 LYS 32 HD2 -0.06 0.19 -0.02 -0.04 1.69 1.75 3kinA1 LYS 32 HD3 -0.04 0.00 -0.02 -0.04 1.68 1.58 3kinA1 LYS 32 HE2 -0.01 -0.04 0.04 -0.04 2.99 2.95 3kinA1 LYS 32 HE3 -0.00 0.01 0.03 -0.04 2.99 2.99 3kinA1 PHE 33 H -0.13 0.18 0.11 -0.55 8.34 7.95 3kinA1 PHE 33 HA 0.04 0.19 0.94 -0.75 4.62 5.04 3kinA1 PHE 33 HB2 0.04 -0.04 0.10 -0.04 3.15 3.21 3kinA1 PHE 33 HB3 0.06 0.13 0.02 -0.04 3.06 3.24 3kinA1 PHE 33 HD2 0.06 0.06 -0.03 -0.04 7.28 7.32 3kinA1 PHE 33 HE2 0.01 -0.00 -0.11 -0.04 7.38 7.24 3kinA1 PHE 33 HZ -0.03 -0.00 -0.07 -0.04 7.32 7.17 3kinA1 LYS 34 H 0.18 0.48 0.09 -0.55 8.42 8.61 3kinA1 LYS 34 HA 0.08 0.09 0.82 -0.75 4.32 4.55 3kinA1 LYS 34 HB2 0.04 0.06 -0.10 -0.04 1.87 1.83 3kinA1 LYS 34 HB3 0.06 -0.01 -0.02 -0.04 1.79 1.77 3kinA1 LYS 34 HG2 0.04 -0.01 -0.11 -0.04 1.46 1.34 3kinA1 LYS 34 HG3 0.03 0.02 -0.04 -0.04 1.46 1.42 3kinA1 LYS 34 HD2 0.03 0.01 -0.05 -0.04 1.69 1.64 3kinA1 LYS 34 HD3 0.05 -0.07 -0.01 -0.04 1.68 1.61 3kinA1 LYS 34 HE2 0.02 -0.01 -0.08 -0.04 2.99 2.88 3kinA1 LYS 34 HE3 0.01 0.03 -0.05 -0.04 2.99 2.93 3kinA1 GLY 35 H 0.07 0.15 0.11 -0.55 8.43 8.21 3kinA1 GLY 35 HA2 0.04 0.05 0.35 -0.51 4.01 3.94 3kinA1 GLY 35 HA3 0.05 0.05 0.52 -0.51 4.01 4.12 3kinA1 GLU 36 H 0.04 0.13 0.22 -0.55 8.60 8.44 3kinA1 GLU 36 HA 0.04 0.26 0.93 -0.75 4.29 4.75 3kinA1 GLU 36 HB2 0.03 -0.01 0.14 -0.04 2.09 2.20 3kinA1 GLU 36 HB3 0.03 0.05 0.15 -0.04 1.99 2.17 3kinA1 GLU 36 HG2 0.01 0.04 0.07 -0.04 2.34 2.41 3kinA1 GLU 36 HG3 0.02 -0.05 -0.03 -0.04 2.34 2.23 3kinA1 GLU 37 H 0.08 0.03 0.07 -0.55 8.60 8.24 3kinA1 GLU 37 HA 0.15 0.02 0.58 -0.75 4.29 4.29 3kinA1 GLU 37 HB2 0.07 0.01 0.13 -0.04 2.09 2.26 3kinA1 GLU 37 HB3 0.08 0.31 -0.16 -0.04 1.99 2.19 3kinA1 GLU 37 HG2 0.04 -0.13 -0.34 -0.04 2.34 1.87 3kinA1 GLU 37 HG3 0.04 -0.10 0.01 -0.04 2.34 2.25 3kinA1 THR 38 H 0.13 0.16 0.12 -0.55 8.28 8.14 3kinA1 THR 38 HA 0.08 0.41 1.17 -0.75 4.39 5.29 3kinA1 THR 38 HB 0.07 0.28 0.21 -0.04 4.32 4.85 3kinA1 THR 38 HG23 0.04 -0.03 -0.14 -0.04 1.22 1.05 3kinA1 VAL 39 H 0.17 0.70 0.35 -0.55 8.24 8.90 3kinA1 VAL 39 HA 0.16 0.19 0.82 -0.75 4.13 4.54 3kinA1 VAL 39 HB 0.47 0.03 -0.24 -0.04 2.12 2.34 3kinA1 VAL 39 HG13 0.53 0.01 -0.06 -0.04 0.97 1.40 3kinA1 VAL 39 HG23 -0.05 -0.00 -0.15 -0.04 0.95 0.71 3kinA1 VAL 40 H -0.03 0.78 0.35 -0.55 8.24 8.79 3kinA1 VAL 40 HA 0.10 0.18 1.07 -0.75 4.13 4.72 3kinA1 VAL 40 HB -0.03 -0.01 0.05 -0.04 2.12 2.09 3kinA1 VAL 40 HG13 -0.00 0.03 -0.24 -0.04 0.97 0.72 3kinA1 VAL 40 HG23 0.01 -0.00 -0.08 -0.04 0.95 0.83 3kinA1 ILE 41 H 0.11 0.26 -0.03 -0.55 8.25 8.04 3kinA1 ILE 41 HA -0.04 0.15 0.75 -0.75 4.18 4.29 3kinA1 ILE 41 HB 0.23 0.03 0.00 -0.04 1.89 2.11 3kinA1 ILE 41 HG12 0.03 -0.01 -0.07 -0.04 1.49 1.40 3kinA1 ILE 41 HG13 -0.05 0.03 -0.09 -0.04 1.21 1.05 3kinA1 ILE 41 HG23 0.09 -0.01 -0.02 -0.04 0.93 0.96 3kinA1 ILE 41 HD13 0.02 0.00 -0.22 -0.04 0.88 0.64 3kinA1 GLY 42 H -0.05 0.39 0.04 -0.55 8.43 8.27 3kinA1 GLY 42 HA2 -0.02 0.09 0.35 -0.51 4.01 3.91 3kinA1 GLY 42 HA3 -0.01 -0.03 0.35 -0.51 4.01 3.82 3kinA1 GLN 43 H 0.00 0.14 0.20 -0.55 8.47 8.27 3kinA1 GLN 43 HA -0.01 0.23 0.88 -0.75 4.36 4.70 3kinA1 GLN 43 HB2 -0.00 -0.03 0.13 -0.04 2.15 2.21 3kinA1 GLN 43 HB3 -0.01 -0.00 0.21 -0.04 2.02 2.18 3kinA1 GLN 43 HG2 -0.01 -0.01 -0.01 -0.04 2.40 2.33 3kinA1 GLN 43 HG3 -0.01 0.12 -0.14 -0.04 2.39 2.32 3kinA1 GLN 43 HE21 -0.01 -0.01 -0.07 -0.04 6.97 6.85 3kinA1 GLN 43 HE22 -0.01 0.07 -0.12 -0.04 7.69 7.58 3kinA1 GLY 44 H 0.00 0.23 -0.19 -0.55 8.43 7.93 3kinA1 GLY 44 HA2 -0.02 0.17 0.90 -0.51 4.01 4.56 3kinA1 GLY 44 HA3 -0.00 0.02 0.31 -0.51 4.01 3.82 3kinA1 LYS 45 H -0.08 0.06 0.14 -0.55 8.42 7.99 3kinA1 LYS 45 HA -0.09 0.08 0.40 -0.75 4.32 3.96 3kinA1 LYS 45 HB2 -0.10 -0.06 0.17 -0.04 1.87 1.83 3kinA1 LYS 45 HB3 -0.22 0.01 0.06 -0.04 1.79 1.60 3kinA1 LYS 45 HG2 -0.13 0.12 0.04 -0.04 1.46 1.44 3kinA1 LYS 45 HG3 -0.08 -0.02 0.08 -0.04 1.46 1.39 3kinA1 LYS 45 HD2 -0.10 -0.02 0.03 -0.04 1.69 1.55 3kinA1 LYS 45 HD3 -0.08 0.00 0.02 -0.04 1.68 1.58 3kinA1 LYS 45 HE2 -0.05 0.00 0.02 -0.04 2.99 2.92 3kinA1 LYS 45 HE3 -0.06 -0.02 0.04 -0.04 2.99 2.91 3kinA1 PRO 46 HA -0.05 0.09 0.53 -0.51 4.44 4.50 3kinA1 PRO 46 HB2 -0.06 -0.01 -0.06 -0.04 2.28 2.11 3kinA1 PRO 46 HB3 -0.01 -0.00 -0.01 -0.04 2.02 1.95 3kinA1 PRO 46 HG2 -0.04 0.01 0.04 -0.04 2.03 2.00 3kinA1 PRO 46 HG3 -0.04 0.08 0.05 -0.04 2.03 2.08 3kinA1 PRO 46 HD2 -0.09 0.07 0.19 -0.04 3.68 3.80 3kinA1 PRO 46 HD3 -0.07 0.11 0.23 -0.04 3.65 3.88 3kinA1 TYR 47 H 0.14 0.70 0.37 -0.55 8.29 8.95 3kinA1 TYR 47 HA -0.19 0.16 0.92 -0.75 4.56 4.70 3kinA1 TYR 47 HB2 0.08 0.00 0.18 -0.04 3.06 3.28 3kinA1 TYR 47 HB3 -0.44 -0.01 -0.04 -0.04 2.98 2.46 3kinA1 TYR 47 HD2 0.03 0.06 0.03 -0.04 7.15 7.23 3kinA1 TYR 47 HE2 0.05 -0.05 -0.03 -0.04 6.85 6.79 3kinA1 VAL 48 H -0.34 0.21 0.15 -0.55 8.24 7.71 3kinA1 VAL 48 HA -0.14 0.40 1.15 -0.75 4.13 4.79 3kinA1 VAL 48 HB -0.13 -0.04 0.09 -0.04 2.12 2.00 3kinA1 VAL 48 HG13 -0.04 0.00 -0.13 -0.04 0.97 0.75 3kinA1 VAL 48 HG23 -0.04 -0.02 -0.23 -0.04 0.95 0.61 3kinA1 PHE 49 H 0.06 0.80 0.27 -0.55 8.34 8.92 3kinA1 PHE 49 HA 0.03 0.16 0.96 -0.75 4.62 5.01 3kinA1 PHE 49 HB2 0.05 0.05 -0.15 -0.04 3.15 3.06 3kinA1 PHE 49 HB3 0.02 0.08 0.07 -0.04 3.06 3.18 3kinA1 PHE 49 HD2 0.07 0.02 -0.16 -0.04 7.28 7.17 3kinA1 PHE 49 HE2 0.08 -0.00 -0.13 -0.04 7.38 7.29 3kinA1 PHE 49 HZ -0.06 -0.01 -0.11 -0.04 7.32 7.10 3kinA1 ASP 50 H 0.17 0.17 0.28 -0.55 8.40 8.47 3kinA1 ASP 50 HA 0.05 0.01 0.43 -0.75 4.63 4.37 3kinA1 ASP 50 HB2 0.04 0.09 0.29 -0.04 2.71 3.09 3kinA1 ASP 50 HB3 0.02 0.03 0.09 -0.04 2.70 2.80 3kinA1 ARG 51 H 0.09 0.32 0.12 -0.55 8.46 8.44 3kinA1 ARG 51 HA 0.07 0.31 0.80 -0.75 4.34 4.76 3kinA1 ARG 51 HB2 0.01 -0.07 -0.09 -0.04 1.90 1.71 3kinA1 ARG 51 HB3 0.01 -0.06 -0.07 -0.04 1.80 1.64 3kinA1 ARG 51 HG2 0.03 0.15 0.20 -0.04 1.67 2.00 3kinA1 ARG 51 HG3 0.01 0.00 -0.05 -0.04 1.67 1.59 3kinA1 ARG 51 HD2 -0.01 -0.03 -0.00 -0.04 3.22 3.14 3kinA1 ARG 51 HD3 -0.01 -0.06 -0.05 -0.04 3.22 3.05 3kinA1 VAL 52 H 0.08 0.75 0.19 -0.55 8.24 8.71 3kinA1 VAL 52 HA 0.12 0.03 0.92 -0.75 4.13 4.45 3kinA1 VAL 52 HB 0.20 -0.04 -0.21 -0.04 2.12 2.02 3kinA1 VAL 52 HG13 0.36 0.01 -0.27 -0.04 0.97 1.03 3kinA1 VAL 52 HG23 0.47 -0.01 -0.39 -0.04 0.95 0.98 3kinA1 LEU 53 H 0.02 0.57 0.08 -0.55 8.37 8.49 3kinA1 LEU 53 HA -0.05 0.15 0.85 -0.75 4.35 4.54 3kinA1 LEU 53 HB2 -0.01 -0.09 0.14 -0.04 1.64 1.64 3kinA1 LEU 53 HB3 -0.01 0.04 0.02 -0.04 1.64 1.65 3kinA1 LEU 53 HG -0.01 -0.08 -0.31 -0.04 1.64 1.19 3kinA1 LEU 53 HD13 -0.03 -0.01 -0.18 -0.04 0.93 0.67 3kinA1 LEU 53 HD23 -0.02 0.00 -0.16 -0.04 0.89 0.68 3kinA1 PRO 54 HA -0.23 0.09 0.45 -0.51 4.44 4.25 3kinA1 PRO 54 HB2 -0.27 -0.17 -0.00 -0.04 2.28 1.80 3kinA1 PRO 54 HB3 -1.15 0.05 0.10 -0.04 2.02 0.97 3kinA1 PRO 54 HG2 -0.33 -0.00 0.08 -0.04 2.03 1.74 3kinA1 PRO 54 HG3 -0.89 0.09 0.03 -0.04 2.03 1.21 3kinA1 PRO 54 HD2 -0.14 -0.04 0.24 -0.04 3.68 3.71 3kinA1 PRO 54 HD3 -0.16 0.76 0.51 -0.04 3.65 4.73 3kinA1 PRO 55 HA 0.12 0.28 0.44 -0.51 4.44 4.77 3kinA1 PRO 55 HB2 0.08 -0.03 -0.07 -0.04 2.28 2.22 3kinA1 PRO 55 HB3 0.17 -0.03 -0.08 -0.04 2.02 2.05 3kinA1 PRO 55 HG2 0.48 -0.01 -0.07 -0.04 2.03 2.40 3kinA1 PRO 55 HG3 0.50 0.11 -0.41 -0.04 2.03 2.19 3kinA1 PRO 55 HD2 0.21 0.06 0.14 -0.04 3.68 4.04 3kinA1 PRO 55 HD3 0.42 0.10 0.13 -0.04 3.65 4.26 3kinA1 ASN 56 H -0.01 0.05 -0.28 -0.55 8.53 7.74 3kinA1 ASN 56 HA 0.01 0.13 0.53 -0.75 4.76 4.68 3kinA1 ASN 56 HB2 -0.02 -0.02 0.04 -0.04 2.88 2.83 3kinA1 ASN 56 HB3 -0.02 0.00 -0.04 -0.04 2.79 2.69 3kinA1 ASN 56 HD21 -0.00 -0.03 0.05 -0.04 7.03 7.01 3kinA1 ASN 56 HD22 0.00 0.02 0.24 -0.04 7.74 7.96 3kinA1 THR 57 H -0.02 0.34 -0.31 -0.55 8.28 7.75 3kinA1 THR 57 HA -0.01 -0.09 0.43 -0.75 4.39 3.97 3kinA1 THR 57 HB -0.00 0.08 0.00 -0.04 4.32 4.36 3kinA1 THR 57 HG23 -0.01 -0.02 -0.09 -0.04 1.22 1.05 3kinA1 THR 58 H 0.01 0.01 0.21 -0.55 8.28 7.96 3kinA1 THR 58 HA 0.03 0.22 0.39 -0.75 4.39 4.28 3kinA1 THR 58 HB 0.02 -0.01 0.23 -0.04 4.32 4.52 3kinA1 THR 58 HG23 0.01 0.04 0.13 -0.04 1.22 1.36 3kinA1 GLN 59 H 0.01 0.21 0.18 -0.55 8.47 8.32 3kinA1 GLN 59 HA -0.04 0.12 0.52 -0.75 4.36 4.20 3kinA1 GLN 59 HB2 -0.03 0.09 0.19 -0.04 2.15 2.36 3kinA1 GLN 59 HB3 -0.08 0.30 0.03 -0.04 2.02 2.23 3kinA1 GLN 59 HG2 -0.03 -0.11 0.01 -0.04 2.40 2.23 3kinA1 GLN 59 HG3 -0.08 -0.00 -0.03 -0.04 2.39 2.24 3kinA1 GLN 59 HE21 -0.66 0.74 0.08 -0.04 6.97 7.10 3kinA1 GLN 59 HE22 -0.40 0.05 -0.14 -0.04 7.69 7.15 3kinA1 GLU 60 H 0.00 0.08 -0.03 -0.55 8.60 8.10 3kinA1 GLU 60 HA 0.05 0.14 0.41 -0.75 4.29 4.13 3kinA1 GLU 60 HB2 0.01 0.10 0.15 -0.04 2.09 2.30 3kinA1 GLU 60 HB3 0.02 -0.10 0.12 -0.04 1.99 1.99 3kinA1 GLU 60 HG2 0.04 -0.02 -0.08 -0.04 2.34 2.24 3kinA1 GLU 60 HG3 0.05 0.02 0.03 -0.04 2.34 2.40 3kinA1 GLN 61 H 0.02 0.08 -0.16 -0.55 8.47 7.86 3kinA1 GLN 61 HA 0.01 0.04 0.30 -0.75 4.36 3.96 3kinA1 GLN 61 HB2 0.00 0.17 -0.04 -0.04 2.15 2.24 3kinA1 GLN 61 HB3 -0.00 0.07 -0.05 -0.04 2.02 2.00 3kinA1 GLN 61 HG2 0.00 0.04 0.04 -0.04 2.40 2.44 3kinA1 GLN 61 HG3 0.01 -0.10 0.08 -0.04 2.39 2.33 3kinA1 GLN 61 HE21 -0.00 0.06 0.03 -0.04 6.97 7.02 3kinA1 GLN 61 HE22 0.00 -0.00 0.03 -0.04 7.69 7.68 3kinA1 VAL 62 H 0.01 0.47 -0.39 -0.55 8.24 7.78 3kinA1 VAL 62 HA -0.01 0.02 0.33 -0.75 4.13 3.72 3kinA1 VAL 62 HB 0.00 0.06 -0.05 -0.04 2.12 2.09 3kinA1 VAL 62 HG13 -0.01 -0.02 -0.03 -0.04 0.97 0.86 3kinA1 VAL 62 HG23 -0.00 0.19 -0.02 -0.04 0.95 1.08 3kinA1 TYR 63 H 0.11 0.48 -0.50 -0.55 8.29 7.83 3kinA1 TYR 63 HA -0.03 0.03 0.57 -0.75 4.56 4.37 3kinA1 TYR 63 HB2 -0.04 0.09 0.03 -0.04 3.06 3.11 3kinA1 TYR 63 HB3 -0.03 0.18 0.22 -0.04 2.98 3.31 3kinA1 TYR 63 HD2 -0.02 0.02 -0.06 -0.04 7.15 7.05 3kinA1 TYR 63 HE2 -0.02 0.02 -0.14 -0.04 6.85 6.68 3kinA1 ASN 64 H 0.03 0.67 0.09 -0.55 8.53 8.78 3kinA1 ASN 64 HA -0.23 -0.06 0.41 -0.75 4.76 4.12 3kinA1 ASN 64 HB2 -0.01 0.05 0.06 -0.04 2.88 2.94 3kinA1 ASN 64 HB3 -0.04 0.01 -0.01 -0.04 2.79 2.72 3kinA1 ASN 64 HD21 0.05 0.00 -0.07 -0.04 7.03 6.96 3kinA1 ASN 64 HD22 0.02 -0.03 -0.14 -0.04 7.74 7.55 3kinA1 ALA 65 H -0.06 0.39 -0.36 -0.55 8.40 7.83 3kinA1 ALA 65 HA -0.06 0.16 0.82 -0.75 4.34 4.51 3kinA1 ALA 65 HB3 -0.03 -0.00 -0.02 -0.04 1.41 1.31 3kinA1 CYS 66 H -0.11 0.12 -0.31 -0.55 8.50 7.65 3kinA1 CYS 66 HA -0.07 0.22 1.00 -0.75 4.58 4.97 3kinA1 CYS 66 HB2 -0.04 0.49 0.20 -0.04 2.97 3.59 3kinA1 CYS 66 HB3 -0.04 -0.09 0.01 -0.04 2.97 2.81 3kinA1 ALA 67 H -0.28 0.68 0.28 -0.55 8.40 8.53 3kinA1 ALA 67 HA -0.12 0.16 0.91 -0.75 4.34 4.53 3kinA1 ALA 67 HB3 -0.02 0.01 -0.01 -0.04 1.41 1.35 3kinA1 LYS 68 H -0.56 0.45 0.17 -0.55 8.42 7.92 3kinA1 LYS 68 HA -0.46 0.03 0.34 -0.75 4.32 3.47 3kinA1 LYS 68 HB2 -0.46 -0.03 0.01 -0.04 1.87 1.35 3kinA1 LYS 68 HB3 -0.23 0.16 0.14 -0.04 1.79 1.82 3kinA1 LYS 68 HG2 -0.07 0.02 -0.18 -0.04 1.46 1.20 3kinA1 LYS 68 HG3 -0.03 -0.04 0.01 -0.04 1.46 1.36 3kinA1 LYS 68 HD2 0.01 0.01 -0.03 -0.04 1.69 1.63 3kinA1 LYS 68 HD3 -0.03 -0.05 -0.00 -0.04 1.68 1.56 3kinA1 LYS 68 HE2 -0.02 -0.02 -0.01 -0.04 2.99 2.90 3kinA1 LYS 68 HE3 -0.07 0.06 0.09 -0.04 2.99 3.03 3kinA1 GLN 69 H -0.16 0.15 -0.34 -0.55 8.47 7.59 3kinA1 GLN 69 HA -0.07 0.11 0.43 -0.75 4.36 4.07 3kinA1 GLN 69 HB2 -0.08 0.04 -0.03 -0.04 2.15 2.04 3kinA1 GLN 69 HB3 -0.09 0.05 -0.16 -0.04 2.02 1.78 3kinA1 GLN 69 HG2 -0.07 0.05 -0.07 -0.04 2.40 2.27 3kinA1 GLN 69 HG3 -0.08 -0.03 -0.04 -0.04 2.39 2.19 3kinA1 GLN 69 HE21 -0.02 0.02 -0.04 -0.04 6.97 6.89 3kinA1 GLN 69 HE22 -0.06 -0.01 -0.03 -0.04 7.69 7.55 3kinA1 ILE 70 H -0.11 0.28 -0.37 -0.55 8.25 7.50 3kinA1 ILE 70 HA -0.06 0.11 0.49 -0.75 4.18 3.97 3kinA1 ILE 70 HB -0.04 0.08 0.07 -0.04 1.89 1.96 3kinA1 ILE 70 HG12 -0.07 -0.02 -0.11 -0.04 1.49 1.26 3kinA1 ILE 70 HG13 -0.07 0.09 -0.00 -0.04 1.21 1.19 3kinA1 ILE 70 HG23 -0.01 -0.01 -0.11 -0.04 0.93 0.76 3kinA1 ILE 70 HD13 -0.04 -0.00 -0.03 -0.04 0.88 0.77 3kinA1 VAL 71 H -0.09 0.40 -0.14 -0.55 8.24 7.87 3kinA1 VAL 71 HA -0.09 0.03 0.32 -0.75 4.13 3.64 3kinA1 VAL 71 HB -0.21 0.11 0.04 -0.04 2.12 2.03 3kinA1 VAL 71 HG13 -0.28 -0.02 -0.11 -0.04 0.97 0.52 3kinA1 VAL 71 HG23 0.03 0.03 0.02 -0.04 0.95 0.99 3kinA1 LYS 72 H -0.10 0.25 -0.33 -0.55 8.42 7.69 3kinA1 LYS 72 HA -0.04 0.03 0.30 -0.75 4.32 3.85 3kinA1 LYS 72 HB2 -0.02 0.14 0.06 -0.04 1.87 2.00 3kinA1 LYS 72 HB3 0.03 0.01 -0.05 -0.04 1.79 1.74 3kinA1 LYS 72 HG2 0.20 -0.02 -0.02 -0.04 1.46 1.58 3kinA1 LYS 72 HG3 0.00 0.12 0.06 -0.04 1.46 1.60 3kinA1 LYS 72 HD2 0.01 -0.01 -0.04 -0.04 1.69 1.60 3kinA1 LYS 72 HD3 0.06 -0.00 -0.05 -0.04 1.68 1.65 3kinA1 LYS 72 HE2 0.07 0.05 -0.11 -0.04 2.99 2.97 3kinA1 LYS 72 HE3 0.03 -0.02 -0.09 -0.04 2.99 2.86 3kinA1 ASP 73 H -0.04 0.39 -0.24 -0.55 8.40 7.95 3kinA1 ASP 73 HA 0.07 0.06 0.38 -0.75 4.63 4.40 3kinA1 ASP 73 HB2 -0.04 0.05 0.01 -0.04 2.71 2.68 3kinA1 ASP 73 HB3 -0.13 -0.05 -0.11 -0.04 2.70 2.37 3kinA1 VAL 74 H 0.00 0.58 -0.23 -0.55 8.24 8.04 3kinA1 VAL 74 HA 0.07 0.52 0.56 -0.75 4.13 4.52 3kinA1 VAL 74 HB -0.04 0.10 0.15 -0.04 2.12 2.30 3kinA1 VAL 74 HG13 -0.04 -0.04 -0.21 -0.04 0.97 0.65 3kinA1 VAL 74 HG23 0.00 0.00 -0.00 -0.04 0.95 0.91 3kinA1 LEU 75 H -0.01 0.59 -0.11 -0.55 8.37 8.29 3kinA1 LEU 75 HA 0.07 -0.02 0.27 -0.75 4.35 3.92 3kinA1 LEU 75 HB2 -0.01 0.12 0.04 -0.04 1.64 1.75 3kinA1 LEU 75 HB3 0.05 -0.03 -0.00 -0.04 1.64 1.62 3kinA1 LEU 75 HG -0.17 0.06 0.02 -0.04 1.64 1.50 3kinA1 LEU 75 HD13 -0.24 -0.01 -0.05 -0.04 0.93 0.59 3kinA1 LEU 75 HD23 -0.33 -0.02 -0.05 -0.04 0.89 0.45 3kinA1 GLU 76 H 0.12 0.20 -1.00 -0.55 8.60 7.36 3kinA1 GLU 76 HA 0.09 0.12 0.69 -0.75 4.29 4.43 3kinA1 GLU 76 HB2 0.25 0.11 0.08 -0.04 2.09 2.49 3kinA1 GLU 76 HB3 0.16 -0.06 0.09 -0.04 1.99 2.14 3kinA1 GLU 76 HG2 0.10 -0.03 -0.09 -0.04 2.34 2.29 3kinA1 GLU 76 HG3 0.11 0.11 -0.11 -0.04 2.34 2.41 3kinA1 GLY 77 H 0.04 0.51 -0.22 -0.55 8.43 8.22 3kinA1 GLY 77 HA2 -0.05 -0.11 0.04 -0.51 4.01 3.38 3kinA1 GLY 77 HA3 -0.16 0.16 0.77 -0.51 4.01 4.26 3kinA1 TYR 78 H 0.13 0.43 0.03 -0.55 8.29 8.33 3kinA1 TYR 78 HA 0.00 0.13 0.72 -0.75 4.56 4.66 3kinA1 TYR 78 HB2 -0.01 -0.02 -0.30 -0.04 3.06 2.69 3kinA1 TYR 78 HB3 -0.00 -0.01 -0.12 -0.04 2.98 2.82 3kinA1 TYR 78 HD2 0.00 0.12 -0.00 -0.04 7.15 7.23 3kinA1 TYR 78 HE2 0.00 -0.01 -0.04 -0.04 6.85 6.76 3kinA1 ASN 79 H 0.13 0.18 0.16 -0.55 8.53 8.46 3kinA1 ASN 79 HA 0.04 -0.02 0.77 -0.75 4.76 4.80 3kinA1 ASN 79 HB2 0.07 -0.01 0.23 -0.04 2.88 3.13 3kinA1 ASN 79 HB3 0.07 0.08 0.05 -0.04 2.79 2.96 3kinA1 ASN 79 HD21 0.02 0.03 0.03 -0.04 7.03 7.07 3kinA1 ASN 79 HD22 0.05 -0.00 0.06 -0.04 7.74 7.80 3kinA1 GLY 80 H 0.03 0.18 0.13 -0.55 8.43 8.22 3kinA1 GLY 80 HA2 0.03 0.15 0.80 -0.51 4.01 4.47 3kinA1 GLY 80 HA3 0.01 -0.03 0.26 -0.51 4.01 3.74 3kinA1 THR 81 H 0.03 0.25 0.13 -0.55 8.28 8.15 3kinA1 THR 81 HA 0.15 0.15 0.89 -0.75 4.39 4.83 3kinA1 THR 81 HB 0.10 -0.02 0.11 -0.04 4.32 4.47 3kinA1 THR 81 HG23 0.21 0.01 -0.12 -0.04 1.22 1.28 3kinA1 ILE 82 H 0.10 0.34 0.20 -0.55 8.25 8.35 3kinA1 ILE 82 HA -0.05 0.21 1.04 -0.75 4.18 4.63 3kinA1 ILE 82 HB 0.06 -0.08 0.09 -0.04 1.89 1.93 3kinA1 ILE 82 HG12 -0.02 0.13 -0.01 -0.04 1.49 1.55 3kinA1 ILE 82 HG13 0.02 -0.10 -0.11 -0.04 1.21 0.98 3kinA1 ILE 82 HG23 0.01 0.01 -0.04 -0.04 0.93 0.86 3kinA1 ILE 82 HD13 0.02 -0.02 -0.02 -0.04 0.88 0.82 3kinA1 PHE 83 H -0.09 0.27 0.23 -0.55 8.34 8.20 3kinA1 PHE 83 HA 0.04 0.30 0.84 -0.75 4.62 5.04 3kinA1 PHE 83 HB2 0.05 0.01 0.16 -0.04 3.15 3.34 3kinA1 PHE 83 HB3 0.04 0.02 -0.03 -0.04 3.06 3.05 3kinA1 PHE 83 HD2 0.06 -0.00 -0.27 -0.04 7.28 7.02 3kinA1 PHE 83 HE2 0.03 0.00 -0.07 -0.04 7.38 7.30 3kinA1 PHE 83 HZ 0.01 0.01 -0.03 -0.04 7.32 7.26 3kinA1 ALA 84 H 0.21 0.49 0.37 -0.55 8.40 8.93 3kinA1 ALA 84 HA 0.12 0.18 0.99 -0.75 4.34 4.87 3kinA1 ALA 84 HB3 0.05 -0.04 0.15 -0.04 1.41 1.53 3kinA1 TYR 85 H 0.19 0.31 0.18 -0.55 8.29 8.41 3kinA1 TYR 85 HA 0.03 0.16 0.78 -0.75 4.56 4.77 3kinA1 TYR 85 HB2 0.22 0.03 -0.09 -0.04 3.06 3.17 3kinA1 TYR 85 HB3 0.08 0.01 0.09 -0.04 2.98 3.12 3kinA1 TYR 85 HD2 0.02 -0.02 -0.21 -0.04 7.15 6.90 3kinA1 TYR 85 HE2 0.01 -0.01 -0.05 -0.04 6.85 6.76 3kinA1 GLY 86 H -0.41 0.41 0.11 -0.55 8.43 7.99 3kinA1 GLY 86 HA2 -0.03 0.13 0.36 -0.51 4.01 3.96 3kinA1 GLY 86 HA3 -0.07 -0.01 0.36 -0.51 4.01 3.78 3kinA1 GLN 87 H -0.08 0.19 0.17 -0.55 8.47 8.21 3kinA1 GLN 87 HA -0.12 -0.14 0.91 -0.75 4.36 4.26 3kinA1 GLN 87 HB2 -0.05 0.01 0.15 -0.04 2.15 2.21 3kinA1 GLN 87 HB3 -0.05 0.04 0.08 -0.04 2.02 2.05 3kinA1 GLN 87 HG2 -0.04 -0.11 -0.04 -0.04 2.40 2.17 3kinA1 GLN 87 HG3 -0.04 0.23 -0.17 -0.04 2.39 2.38 3kinA1 GLN 87 HE21 -0.01 0.02 -0.01 -0.04 6.97 6.94 3kinA1 GLN 87 HE22 -0.01 -0.02 -0.03 -0.04 7.69 7.59 3kinA1 THR 88 H -0.08 0.11 0.26 -0.55 8.28 8.02 3kinA1 THR 88 HA -0.07 -0.00 0.44 -0.75 4.39 4.01 3kinA1 THR 88 HB -0.04 0.04 0.18 -0.04 4.32 4.45 3kinA1 THR 88 HG23 -0.04 0.02 0.02 -0.04 1.22 1.18 3kinA1 SER 89 H -0.04 0.08 0.19 -0.55 8.46 8.14 3kinA1 SER 89 HA -0.02 -0.02 0.33 -0.75 4.49 4.02 3kinA1 SER 89 HB2 -0.02 0.31 -0.17 -0.04 3.95 4.03 3kinA1 SER 89 HB3 -0.01 0.02 0.14 -0.04 3.93 4.03 3kinA1 SER 90 H -0.04 0.43 -0.29 -0.55 8.46 8.03 3kinA1 SER 90 HA -0.01 0.13 0.46 -0.75 4.49 4.32 3kinA1 SER 90 HB2 -0.05 0.03 0.11 -0.04 3.95 4.01 3kinA1 SER 90 HB3 -0.05 0.28 0.19 -0.04 3.93 4.31 3kinA1 GLY 91 H -0.02 -0.12 0.00 -0.55 8.43 7.75 3kinA1 GLY 91 HA2 0.04 0.04 0.17 -0.51 4.01 3.75 3kinA1 GLY 91 HA3 0.03 0.32 0.65 -0.51 4.01 4.49 3kinA1 LYS 92 H -0.02 0.06 0.02 -0.55 8.42 7.93 3kinA1 LYS 92 HA 0.01 0.11 0.34 -0.75 4.32 4.02 3kinA1 LYS 92 HB2 -0.03 -0.00 -0.04 -0.04 1.87 1.76 3kinA1 LYS 92 HB3 -0.01 0.08 -0.08 -0.04 1.79 1.74 3kinA1 LYS 92 HG2 -0.02 0.06 -0.33 -0.04 1.46 1.13 3kinA1 LYS 92 HG3 -0.05 -0.15 -0.13 -0.04 1.46 1.09 3kinA1 LYS 92 HD2 -0.06 0.16 -0.36 -0.04 1.69 1.40 3kinA1 LYS 92 HD3 -0.11 -0.14 -0.40 -0.04 1.68 0.99 3kinA1 LYS 92 HE2 -0.09 0.05 -0.23 -0.04 2.99 2.68 3kinA1 LYS 92 HE3 -0.16 0.17 -0.68 -0.04 2.99 2.28 3kinA1 THR 93 H 0.00 0.06 -0.17 -0.55 8.28 7.62 3kinA1 THR 93 HA 0.00 0.12 0.53 -0.75 4.39 4.29 3kinA1 THR 93 HB 0.01 -0.03 0.01 -0.04 4.32 4.28 3kinA1 THR 93 HG23 0.01 0.02 -0.06 -0.04 1.22 1.15 3kinA1 HIS 94 H 0.11 0.10 -0.24 -0.55 8.41 7.83 3kinA1 HIS 94 HA -0.01 -0.01 0.43 -0.75 4.63 4.29 3kinA1 HIS 94 HB2 -0.00 -0.06 0.04 -0.04 3.26 3.20 3kinA1 HIS 94 HB3 -0.00 0.12 0.04 -0.04 3.20 3.31 3kinA1 HIS 94 HD2 -0.00 -0.10 0.05 -0.04 6.97 6.88 3kinA1 HIS 94 HE1 0.01 0.05 -0.05 -0.04 7.75 7.71 3kinA1 THR 95 H 0.02 0.36 -0.37 -0.55 8.28 7.74 3kinA1 THR 95 HA -0.12 0.07 0.38 -0.75 4.39 3.97 3kinA1 THR 95 HB -0.00 0.10 0.22 -0.04 4.32 4.59 3kinA1 THR 95 HG23 -0.01 -0.01 -0.08 -0.04 1.22 1.08 3kinA1 MET 96 H -0.01 0.52 0.11 -0.55 8.47 8.55 3kinA1 MET 96 HA -0.01 -0.09 0.28 -0.75 4.52 3.95 3kinA1 MET 96 HB2 -0.01 -0.01 0.10 -0.04 2.15 2.20 3kinA1 MET 96 HB3 -0.00 -0.01 -0.08 -0.04 2.03 1.90 3kinA1 MET 96 HG2 0.02 0.06 0.16 -0.04 2.63 2.83 3kinA1 MET 96 HG3 0.03 -0.03 0.00 -0.04 2.56 2.52 3kinA1 MET 96 HE3 0.11 -0.06 -0.15 -0.04 2.10 1.96 3kinA1 GLU 97 H -0.04 0.54 -0.08 -0.55 8.60 8.48 3kinA1 GLU 97 HA -0.09 0.15 1.14 -0.75 4.29 4.73 3kinA1 GLU 97 HB2 -0.03 0.08 -0.04 -0.04 2.09 2.06 3kinA1 GLU 97 HB3 -0.08 -0.03 0.07 -0.04 1.99 1.91 3kinA1 GLU 97 HG2 -0.03 -0.04 -0.10 -0.04 2.34 2.13 3kinA1 GLU 97 HG3 -0.02 0.09 0.12 -0.04 2.34 2.49 3kinA1 GLY 98 H -0.03 0.31 0.16 -0.55 8.43 8.33 3kinA1 GLY 98 HA2 0.08 -0.05 0.38 -0.51 4.01 3.91 3kinA1 GLY 98 HA3 -0.09 0.23 0.35 -0.51 4.01 4.00 3kinA1 LYS 99 H 0.04 0.66 0.04 -0.55 8.42 8.61 3kinA1 LYS 99 HA 0.04 0.09 0.61 -0.75 4.32 4.31 3kinA1 LYS 99 HB2 0.06 0.08 0.11 -0.04 1.87 2.07 3kinA1 LYS 99 HB3 0.04 -0.14 0.19 -0.04 1.79 1.83 3kinA1 LYS 99 HG2 0.04 -0.02 0.02 -0.04 1.46 1.46 3kinA1 LYS 99 HG3 0.04 0.04 0.02 -0.04 1.46 1.53 3kinA1 LYS 99 HD2 0.03 0.02 -0.01 -0.04 1.69 1.68 3kinA1 LYS 99 HD3 0.07 0.03 0.01 -0.04 1.68 1.75 3kinA1 LYS 99 HE2 0.02 0.03 0.01 -0.04 2.99 3.01 3kinA1 LYS 99 HE3 0.04 -0.05 0.03 -0.04 2.99 2.97 3kinA1 LEU 100 H 0.00 0.49 -0.18 -0.55 8.37 8.14 3kinA1 LEU 100 HA -0.10 0.11 0.25 -0.75 4.35 3.85 3kinA1 LEU 100 HB2 0.04 -0.04 0.03 -0.04 1.64 1.63 3kinA1 LEU 100 HB3 -0.13 -0.02 -0.09 -0.04 1.64 1.36 3kinA1 LEU 100 HG -0.10 0.11 0.08 -0.04 1.64 1.68 3kinA1 LEU 100 HD13 -0.01 0.04 -0.02 -0.04 0.93 0.90 3kinA1 LEU 100 HD23 -0.12 -0.01 -0.02 -0.04 0.89 0.69 3kinA1 HIS 101 H 0.11 0.06 -0.30 -0.55 8.41 7.73 3kinA1 HIS 101 HA 0.01 0.22 0.93 -0.75 4.63 5.03 3kinA1 HIS 101 HB2 0.01 -0.03 0.01 -0.04 3.26 3.20 3kinA1 HIS 101 HB3 0.01 -0.01 0.15 -0.04 3.20 3.31 3kinA1 HIS 101 HD2 0.00 -0.05 -0.18 -0.04 6.97 6.70 3kinA1 HIS 101 HE1 -0.00 -0.05 -0.06 -0.04 7.75 7.59 3kinA1 ASP 102 H 0.02 1.01 0.14 -0.55 8.40 9.02 3kinA1 ASP 102 HA 0.03 0.21 0.86 -0.75 4.63 4.98 3kinA1 ASP 102 HB2 0.03 0.02 0.06 -0.04 2.71 2.78 3kinA1 ASP 102 HB3 0.02 0.02 0.14 -0.04 2.70 2.84 3kinA1 PRO 103 HA -0.07 0.12 0.34 -0.51 4.44 4.31 3kinA1 PRO 103 HB2 -0.03 0.03 0.01 -0.04 2.28 2.25 3kinA1 PRO 103 HB3 -0.05 0.06 0.09 -0.04 2.02 2.08 3kinA1 PRO 103 HG2 -0.01 -0.02 0.13 -0.04 2.03 2.09 3kinA1 PRO 103 HG3 -0.01 0.09 0.10 -0.04 2.03 2.17 3kinA1 PRO 103 HD2 0.01 0.04 0.29 -0.04 3.68 3.98 3kinA1 PRO 103 HD3 0.01 0.33 0.23 -0.04 3.65 4.19 3kinA1 GLN 104 H -0.01 0.07 -0.11 -0.55 8.47 7.88 3kinA1 GLN 104 HA -0.01 0.10 0.47 -0.75 4.36 4.16 3kinA1 GLN 104 HB2 -0.00 0.02 0.08 -0.04 2.15 2.21 3kinA1 GLN 104 HB3 0.01 -0.05 0.11 -0.04 2.02 2.04 3kinA1 GLN 104 HG2 0.02 0.04 -0.43 -0.04 2.40 2.00 3kinA1 GLN 104 HG3 0.01 -0.03 -0.01 -0.04 2.39 2.31 3kinA1 GLN 104 HE21 0.02 0.02 -0.01 -0.04 6.97 6.95 3kinA1 GLN 104 HE22 0.03 -0.00 -0.05 -0.04 7.69 7.62 3kinA1 LEU 105 H 0.01 -0.00 -0.15 -0.55 8.37 7.67 3kinA1 LEU 105 HA 0.01 0.26 0.91 -0.75 4.35 4.77 3kinA1 LEU 105 HB2 0.05 -0.03 0.12 -0.04 1.64 1.74 3kinA1 LEU 105 HB3 0.13 -0.03 0.21 -0.04 1.64 1.91 3kinA1 LEU 105 HG 0.04 -0.11 -0.22 -0.04 1.64 1.31 3kinA1 LEU 105 HD13 0.04 0.00 0.01 -0.04 0.93 0.94 3kinA1 LEU 105 HD23 0.12 0.02 -0.02 -0.04 0.89 0.97 3kinA1 MET 106 H -0.04 0.33 -0.30 -0.55 8.47 7.92 3kinA1 MET 106 HA -0.06 -0.05 0.18 -0.75 4.52 3.83 3kinA1 MET 106 HB2 -0.10 -0.00 -0.06 -0.04 2.15 1.95 3kinA1 MET 106 HB3 -0.07 0.11 -0.17 -0.04 2.03 1.86 3kinA1 MET 106 HG2 -0.11 -0.02 -0.20 -0.04 2.63 2.27 3kinA1 MET 106 HG3 -0.13 -0.02 -0.28 -0.04 2.56 2.10 3kinA1 MET 106 HE3 -0.17 0.02 -0.05 -0.04 2.10 1.87 3kinA1 GLY 107 H -0.11 0.37 -0.09 -0.55 8.43 8.06 3kinA1 GLY 107 HA2 -0.12 0.16 0.70 -0.51 4.01 4.24 3kinA1 GLY 107 HA3 -0.12 0.21 -0.08 -0.51 4.01 3.51 3kinA1 ILE 108 H -0.04 0.35 -0.00 -0.55 8.25 8.00 3kinA1 ILE 108 HA -0.00 -0.06 0.27 -0.75 4.18 3.63 3kinA1 ILE 108 HB 0.02 0.02 0.06 -0.04 1.89 1.95 3kinA1 ILE 108 HG12 0.16 -0.03 -0.06 -0.04 1.49 1.51 3kinA1 ILE 108 HG13 0.15 -0.02 -0.05 -0.04 1.21 1.26 3kinA1 ILE 108 HG23 0.09 -0.01 -0.13 -0.04 0.93 0.84 3kinA1 ILE 108 HD13 0.02 0.03 -0.18 -0.04 0.88 0.72 3kinA1 ILE 109 H -0.06 0.64 0.09 -0.55 8.25 8.37 3kinA1 ILE 109 HA -0.02 -0.07 0.30 -0.75 4.18 3.64 3kinA1 ILE 109 HB -0.23 0.05 0.14 -0.04 1.89 1.82 3kinA1 ILE 109 HG12 -0.07 0.43 0.21 -0.04 1.49 2.01 3kinA1 ILE 109 HG13 -0.17 -0.06 -0.05 -0.04 1.21 0.89 3kinA1 ILE 109 HG23 -0.49 -0.03 -0.06 -0.04 0.93 0.32 3kinA1 ILE 109 HD13 -0.00 -0.03 0.00 -0.04 0.88 0.80 3kinA1 PRO 110 HA -0.13 -0.02 0.39 -0.51 4.44 4.17 3kinA1 PRO 110 HB2 -0.11 0.04 -0.04 -0.04 2.28 2.13 3kinA1 PRO 110 HB3 -0.13 0.12 0.12 -0.04 2.02 2.09 3kinA1 PRO 110 HG2 -0.12 -0.10 0.14 -0.04 2.03 1.90 3kinA1 PRO 110 HG3 -0.16 -0.02 0.15 -0.04 2.03 1.97 3kinA1 PRO 110 HD2 -0.12 0.21 -0.31 -0.04 3.68 3.42 3kinA1 PRO 110 HD3 -0.17 0.03 0.19 -0.04 3.65 3.67 3kinA1 ARG 111 H -0.20 0.63 -0.33 -0.55 8.46 8.01 3kinA1 ARG 111 HA -0.21 -0.01 0.41 -0.75 4.34 3.78 3kinA1 ARG 111 HB2 -0.75 0.16 0.03 -0.04 1.90 1.30 3kinA1 ARG 111 HB3 -1.38 -0.12 -0.07 -0.04 1.80 0.19 3kinA1 ARG 111 HG2 -0.25 -0.06 -0.21 -0.04 1.67 1.11 3kinA1 ARG 111 HG3 -0.27 0.19 -0.47 -0.04 1.67 1.08 3kinA1 ARG 111 HD2 -0.17 0.04 -0.18 -0.04 3.22 2.88 3kinA1 ARG 111 HD3 -0.48 -0.10 -0.09 -0.04 3.22 2.52 3kinA1 ILE 112 H -0.16 0.82 0.07 -0.55 8.25 8.43 3kinA1 ILE 112 HA 0.03 -0.06 0.48 -0.75 4.18 3.87 3kinA1 ILE 112 HB 0.03 0.17 0.08 -0.04 1.89 2.13 3kinA1 ILE 112 HG12 0.23 -0.06 -0.03 -0.04 1.49 1.60 3kinA1 ILE 112 HG13 0.25 0.06 -0.03 -0.04 1.21 1.44 3kinA1 ILE 112 HG23 0.02 -0.02 -0.09 -0.04 0.93 0.80 3kinA1 ILE 112 HD13 0.11 -0.01 -0.11 -0.04 0.88 0.83 3kinA1 ALA 113 H -0.05 0.47 -0.49 -0.55 8.40 7.78 3kinA1 ALA 113 HA 0.03 -0.01 0.39 -0.75 4.34 4.00 3kinA1 ALA 113 HB3 -0.07 0.10 0.11 -0.04 1.41 1.50 3kinA1 HIS 114 H 0.05 0.35 -0.16 -0.55 8.41 8.10 3kinA1 HIS 114 HA 0.01 0.02 0.63 -0.75 4.63 4.53 3kinA1 HIS 114 HB2 -0.09 0.11 0.17 -0.04 3.26 3.42 3kinA1 HIS 114 HB3 -0.03 -0.02 -0.05 -0.04 3.20 3.05 3kinA1 HIS 114 HD2 -0.01 -0.01 0.01 -0.04 6.97 6.92 3kinA1 HIS 114 HE1 -0.06 0.02 -0.06 -0.04 7.75 7.61 3kinA1 ASP 115 H 0.02 0.66 0.05 -0.55 8.40 8.58 3kinA1 ASP 115 HA 0.13 0.05 0.41 -0.75 4.63 4.46 3kinA1 ASP 115 HB2 0.06 0.11 0.17 -0.04 2.71 3.01 3kinA1 ASP 115 HB3 -0.10 -0.00 -0.06 -0.04 2.70 2.50 3kinA1 ILE 116 H -0.12 0.46 -0.10 -0.55 8.25 7.93 3kinA1 ILE 116 HA -0.33 0.02 0.28 -0.75 4.18 3.39 3kinA1 ILE 116 HB -0.46 0.03 0.00 -0.04 1.89 1.43 3kinA1 ILE 116 HG12 -0.20 -0.09 0.05 -0.04 1.49 1.21 3kinA1 ILE 116 HG13 -0.13 0.63 0.20 -0.04 1.21 1.87 3kinA1 ILE 116 HG23 -0.56 -0.01 -0.13 -0.04 0.93 0.19 3kinA1 ILE 116 HD13 -0.14 -0.03 -0.06 -0.04 0.88 0.61 3kinA1 PHE 117 H -0.13 0.27 -0.40 -0.55 8.34 7.52 3kinA1 PHE 117 HA -0.36 0.04 0.46 -0.75 4.62 4.01 3kinA1 PHE 117 HB2 -0.33 0.08 0.05 -0.04 3.15 2.91 3kinA1 PHE 117 HB3 -0.96 0.01 0.03 -0.04 3.06 2.11 3kinA1 PHE 117 HD2 -0.10 0.16 -0.13 -0.04 7.28 7.17 3kinA1 PHE 117 HE2 0.01 0.06 -0.14 -0.04 7.38 7.27 3kinA1 PHE 117 HZ 0.02 0.10 -0.26 -0.04 7.32 7.14 3kinA1 ASP 118 H -0.05 0.43 -0.26 -0.55 8.40 7.98 3kinA1 ASP 118 HA -0.07 0.01 0.47 -0.75 4.63 4.29 3kinA1 ASP 118 HB2 0.09 0.07 0.26 -0.04 2.71 3.09 3kinA1 ASP 118 HB3 0.04 -0.05 0.02 -0.04 2.70 2.66 3kinA1 HIS 119 H 0.18 0.66 -0.04 -0.55 8.41 8.67 3kinA1 HIS 119 HA -0.04 0.01 0.34 -0.75 4.63 4.18 3kinA1 HIS 119 HB2 -0.18 0.14 0.12 -0.04 3.26 3.30 3kinA1 HIS 119 HB3 -0.12 -0.01 -0.05 -0.04 3.20 2.98 3kinA1 HIS 119 HD2 -0.03 0.02 -0.07 -0.04 6.97 6.84 3kinA1 HIS 119 HE1 0.01 -0.05 -0.05 -0.04 7.75 7.62 3kinA1 ILE 120 H -0.18 0.54 -0.03 -0.55 8.25 8.03 3kinA1 ILE 120 HA -0.24 -0.01 0.31 -0.75 4.18 3.49 3kinA1 ILE 120 HB -0.21 -0.02 0.13 -0.04 1.89 1.76 3kinA1 ILE 120 HG12 -1.73 -0.03 -0.00 -0.04 1.49 -0.31 3kinA1 ILE 120 HG13 -0.64 0.14 0.09 -0.04 1.21 0.75 3kinA1 ILE 120 HG23 0.10 0.00 -0.17 -0.04 0.93 0.82 3kinA1 ILE 120 HD13 -0.71 -0.04 -0.13 -0.04 0.88 -0.04 3kinA1 TYR 121 H 0.09 0.50 -0.08 -0.55 8.29 8.25 3kinA1 TYR 121 HA 0.06 -0.02 0.39 -0.75 4.56 4.24 3kinA1 TYR 121 HB2 0.05 0.12 0.09 -0.04 3.06 3.29 3kinA1 TYR 121 HB3 0.04 -0.07 0.06 -0.04 2.98 2.97 3kinA1 TYR 121 HD2 0.09 -0.05 0.02 -0.04 7.15 7.17 3kinA1 TYR 121 HE2 0.08 -0.04 0.01 -0.04 6.85 6.86 3kinA1 SER 122 H 0.10 0.36 -0.60 -0.55 8.46 7.77 3kinA1 SER 122 HA 0.07 0.02 0.65 -0.75 4.49 4.49 3kinA1 SER 122 HB2 0.01 -0.13 0.09 -0.04 3.95 3.87 3kinA1 SER 122 HB3 0.03 -0.01 0.09 -0.04 3.93 3.99 3kinA1 MET 123 H 0.09 0.37 0.00 -0.55 8.47 8.39 3kinA1 MET 123 HA 0.09 -0.08 0.36 -0.75 4.52 4.13 3kinA1 MET 123 HB2 0.23 0.13 -0.01 -0.04 2.15 2.46 3kinA1 MET 123 HB3 0.20 -0.17 0.15 -0.04 2.03 2.16 3kinA1 MET 123 HG2 0.07 0.20 0.17 -0.04 2.63 3.03 3kinA1 MET 123 HG3 0.30 -0.09 0.02 -0.04 2.56 2.75 3kinA1 MET 123 HE3 0.32 -0.02 -0.07 -0.04 2.10 2.29 3kinA1 ASP 124 H 0.08 0.02 0.19 -0.55 8.40 8.14 3kinA1 ASP 124 HA 0.05 0.15 0.60 -0.75 4.63 4.67 3kinA1 ASP 124 HB2 0.04 0.06 0.16 -0.04 2.71 2.93 3kinA1 ASP 124 HB3 0.04 -0.09 0.12 -0.04 2.70 2.73 3kinA1 GLU 125 H 0.03 0.15 0.19 -0.55 8.60 8.44 3kinA1 GLU 125 HA 0.05 0.22 0.33 -0.75 4.29 4.14 3kinA1 GLU 125 HB2 0.02 0.03 0.12 -0.04 2.09 2.22 3kinA1 GLU 125 HB3 0.02 0.05 0.17 -0.04 1.99 2.18 3kinA1 GLU 125 HG2 0.01 -0.05 0.05 -0.04 2.34 2.32 3kinA1 GLU 125 HG3 0.01 0.01 -0.35 -0.04 2.34 1.98 3kinA1 ASN 126 H 0.02 -0.01 -0.54 -0.55 8.53 7.46 3kinA1 ASN 126 HA -0.00 0.11 0.51 -0.75 4.76 4.63 3kinA1 ASN 126 HB2 0.00 0.04 0.07 -0.04 2.88 2.95 3kinA1 ASN 126 HB3 0.01 -0.01 0.06 -0.04 2.79 2.81 3kinA1 ASN 126 HD21 -0.01 -0.07 0.01 -0.04 7.03 6.92 3kinA1 ASN 126 HD22 0.00 0.08 -0.05 -0.04 7.74 7.73 3kinA1 LEU 127 H 0.02 0.59 -0.33 -0.55 8.37 8.11 3kinA1 LEU 127 HA -0.13 0.17 0.88 -0.75 4.35 4.52 3kinA1 LEU 127 HB2 0.10 0.19 0.16 -0.04 1.64 2.06 3kinA1 LEU 127 HB3 -0.19 -0.02 -0.01 -0.04 1.64 1.38 3kinA1 LEU 127 HG 0.01 -0.13 -0.07 -0.04 1.64 1.41 3kinA1 LEU 127 HD13 0.11 -0.01 0.00 -0.04 0.93 0.99 3kinA1 LEU 127 HD23 -0.09 0.01 -0.11 -0.04 0.89 0.66 3kinA1 GLU 128 H -0.21 0.69 0.32 -0.55 8.60 8.86 3kinA1 GLU 128 HA -0.05 0.17 0.96 -0.75 4.29 4.61 3kinA1 GLU 128 HB2 -0.06 0.07 0.17 -0.04 2.09 2.23 3kinA1 GLU 128 HB3 -0.03 -0.01 0.05 -0.04 1.99 1.95 3kinA1 GLU 128 HG2 -0.03 0.03 0.01 -0.04 2.34 2.31 3kinA1 GLU 128 HG3 -0.02 0.04 -0.13 -0.04 2.34 2.19 3kinA1 PHE 129 H 0.15 0.20 0.12 -0.55 8.34 8.27 3kinA1 PHE 129 HA 0.00 0.32 0.89 -0.75 4.62 5.07 3kinA1 PHE 129 HB2 0.01 -0.01 0.06 -0.04 3.15 3.17 3kinA1 PHE 129 HB3 -0.01 -0.06 -0.06 -0.04 3.06 2.89 3kinA1 PHE 129 HD2 0.01 0.04 -0.11 -0.04 7.28 7.18 3kinA1 PHE 129 HE2 0.01 0.12 -0.05 -0.04 7.38 7.42 3kinA1 PHE 129 HZ 0.02 0.02 -0.07 -0.04 7.32 7.25 3kinA1 HIS 130 H 0.25 0.54 0.27 -0.55 8.41 8.93 3kinA1 HIS 130 HA 0.21 0.15 0.90 -0.75 4.63 5.13 3kinA1 HIS 130 HB2 0.14 0.02 0.21 -0.04 3.26 3.58 3kinA1 HIS 130 HB3 0.28 -0.03 0.03 -0.04 3.20 3.44 3kinA1 HIS 130 HD2 -0.11 -0.03 -0.01 -0.04 6.97 6.77 3kinA1 HIS 130 HE1 -0.02 -0.01 -0.13 -0.04 7.75 7.54 3kinA1 ILE 131 H 0.28 0.25 0.09 -0.55 8.25 8.32 3kinA1 ILE 131 HA 0.10 0.23 0.83 -0.75 4.18 4.58 3kinA1 ILE 131 HB 0.31 0.08 0.10 -0.04 1.89 2.34 3kinA1 ILE 131 HG12 -0.28 -0.02 -0.12 -0.04 1.49 1.03 3kinA1 ILE 131 HG13 0.02 0.01 -0.16 -0.04 1.21 1.03 3kinA1 ILE 131 HG23 0.01 -0.03 -0.18 -0.04 0.93 0.70 3kinA1 ILE 131 HD13 -0.01 -0.00 -0.17 -0.04 0.88 0.65 3kinA1 LYS 132 H -0.01 0.56 0.26 -0.55 8.42 8.67 3kinA1 LYS 132 HA -0.15 0.26 0.92 -0.75 4.32 4.59 3kinA1 LYS 132 HB2 -1.05 -0.04 -0.22 -0.04 1.87 0.52 3kinA1 LYS 132 HB3 -0.29 0.05 -0.13 -0.04 1.79 1.38 3kinA1 LYS 132 HG2 -0.19 -0.01 0.07 -0.04 1.46 1.29 3kinA1 LYS 132 HG3 -0.32 -0.03 -0.21 -0.04 1.46 0.85 3kinA1 LYS 132 HD2 -0.33 -0.03 -0.10 -0.04 1.69 1.18 3kinA1 LYS 132 HD3 -0.38 0.01 -0.09 -0.04 1.68 1.18 3kinA1 LYS 132 HE2 -0.04 0.03 -0.06 -0.04 2.99 2.88 3kinA1 LYS 132 HE3 -0.10 0.00 -0.01 -0.04 2.99 2.84 3kinA1 VAL 133 H -0.08 0.52 0.31 -0.55 8.24 8.45 3kinA1 VAL 133 HA -0.24 0.29 0.98 -0.75 4.13 4.42 3kinA1 VAL 133 HB -0.18 0.03 0.04 -0.04 2.12 1.97 3kinA1 VAL 133 HG13 -0.11 -0.03 -0.06 -0.04 0.97 0.73 3kinA1 VAL 133 HG23 0.05 0.00 0.05 -0.04 0.95 1.01 3kinA1 SER 134 H -0.30 0.27 0.37 -0.55 8.46 8.25 3kinA1 SER 134 HA 0.09 0.25 0.85 -0.75 4.49 4.92 3kinA1 SER 134 HB2 0.09 -0.00 0.10 -0.04 3.95 4.10 3kinA1 SER 134 HB3 0.26 -0.11 0.10 -0.04 3.93 4.14 3kinA1 TYR 135 H 0.30 0.14 0.13 -0.55 8.29 8.30 3kinA1 TYR 135 HA 0.08 0.25 0.71 -0.75 4.56 4.85 3kinA1 TYR 135 HB2 0.24 0.01 -0.28 -0.04 3.06 3.00 3kinA1 TYR 135 HB3 0.13 -0.10 0.15 -0.04 2.98 3.12 3kinA1 TYR 135 HD2 0.07 0.13 -0.10 -0.04 7.15 7.21 3kinA1 TYR 135 HE2 -0.03 0.05 -0.12 -0.04 6.85 6.71 3kinA1 PHE 136 H -0.27 0.46 0.20 -0.55 8.34 8.18 3kinA1 PHE 136 HA 0.01 0.12 1.08 -0.75 4.62 5.07 3kinA1 PHE 136 HB2 0.04 0.08 -0.13 -0.04 3.15 3.10 3kinA1 PHE 136 HB3 0.06 -0.12 -0.11 -0.04 3.06 2.85 3kinA1 PHE 136 HD2 0.08 -0.04 -0.20 -0.04 7.28 7.08 3kinA1 PHE 136 HE2 0.09 0.00 -0.13 -0.04 7.38 7.29 3kinA1 PHE 136 HZ 0.14 0.00 -0.13 -0.04 7.32 7.30 3kinA1 GLU 137 H 0.18 0.56 0.30 -0.55 8.60 9.09 3kinA1 GLU 137 HA 0.03 0.23 1.02 -0.75 4.29 4.81 3kinA1 GLU 137 HB2 -0.01 0.02 0.02 -0.04 2.09 2.08 3kinA1 GLU 137 HB3 -0.06 -0.03 -0.06 -0.04 1.99 1.80 3kinA1 GLU 137 HG2 0.05 0.15 0.07 -0.04 2.34 2.56 3kinA1 GLU 137 HG3 0.11 -0.07 -0.16 -0.04 2.34 2.18 3kinA1 ILE 138 H 0.12 0.54 0.29 -0.55 8.25 8.65 3kinA1 ILE 138 HA 0.13 0.43 1.08 -0.75 4.18 5.06 3kinA1 ILE 138 HB 0.05 -0.07 0.13 -0.04 1.89 1.95 3kinA1 ILE 138 HG12 0.12 0.04 -0.23 -0.04 1.49 1.38 3kinA1 ILE 138 HG13 0.23 -0.06 -0.41 -0.04 1.21 0.93 3kinA1 ILE 138 HG23 0.02 -0.02 -0.30 -0.04 0.93 0.59 3kinA1 ILE 138 HD13 0.02 -0.01 -0.16 -0.04 0.88 0.70 3kinA1 TYR 139 H 0.17 0.85 0.29 -0.55 8.29 9.05 3kinA1 TYR 139 HA 0.06 0.20 1.06 -0.75 4.56 5.12 3kinA1 TYR 139 HB2 0.10 -0.01 -0.11 -0.04 3.06 3.01 3kinA1 TYR 139 HB3 0.08 0.05 0.06 -0.04 2.98 3.13 3kinA1 TYR 139 HD2 0.05 0.09 0.07 -0.04 7.15 7.32 3kinA1 TYR 139 HE2 0.03 0.01 0.03 -0.04 6.85 6.87 3kinA1 LEU 140 H -0.11 0.27 0.18 -0.55 8.37 8.17 3kinA1 LEU 140 HA -0.17 0.03 0.40 -0.75 4.35 3.85 3kinA1 LEU 140 HB2 -0.32 0.09 0.19 -0.04 1.64 1.56 3kinA1 LEU 140 HB3 -0.28 -0.00 0.15 -0.04 1.64 1.46 3kinA1 LEU 140 HG -2.42 -0.13 -0.18 -0.04 1.64 -1.13 3kinA1 LEU 140 HD13 -0.48 0.01 -0.04 -0.04 0.93 0.38 3kinA1 LEU 140 HD23 -0.43 0.01 0.06 -0.04 0.89 0.49 3kinA1 ASP 141 H -0.02 0.05 -0.18 -0.55 8.40 7.71 3kinA1 ASP 141 HA -0.02 -0.05 0.17 -0.75 4.63 3.98 3kinA1 ASP 141 HB2 -0.04 -0.07 -0.13 -0.04 2.71 2.43 3kinA1 ASP 141 HB3 -0.04 0.12 0.06 -0.04 2.70 2.80 3kinA1 LYS 142 H 0.02 0.20 -0.43 -0.55 8.42 7.64 3kinA1 LYS 142 HA -0.00 0.12 0.97 -0.75 4.32 4.65 3kinA1 LYS 142 HB2 0.03 0.05 0.15 -0.04 1.87 2.06 3kinA1 LYS 142 HB3 0.02 0.08 0.09 -0.04 1.79 1.94 3kinA1 LYS 142 HG2 -0.06 0.51 -0.01 -0.04 1.46 1.87 3kinA1 LYS 142 HG3 -0.03 -0.11 0.03 -0.04 1.46 1.31 3kinA1 LYS 142 HD2 -0.02 0.00 0.09 -0.04 1.69 1.73 3kinA1 LYS 142 HD3 -0.03 0.04 -0.20 -0.04 1.68 1.44 3kinA1 LYS 142 HE2 -0.02 -0.03 0.03 -0.04 2.99 2.94 3kinA1 LYS 142 HE3 -0.02 -0.05 0.05 -0.04 2.99 2.94 3kinA1 ILE 143 H 0.00 0.22 0.10 -0.55 8.25 8.03 3kinA1 ILE 143 HA 0.10 0.29 0.99 -0.75 4.18 4.80 3kinA1 ILE 143 HB -0.07 -0.04 0.04 -0.04 1.89 1.78 3kinA1 ILE 143 HG12 0.02 -0.02 -0.19 -0.04 1.49 1.26 3kinA1 ILE 143 HG13 -0.01 -0.03 -0.17 -0.04 1.21 0.95 3kinA1 ILE 143 HG23 -0.05 -0.02 -0.25 -0.04 0.93 0.57 3kinA1 ILE 143 HD13 -0.13 0.04 -0.21 -0.04 0.88 0.53 3kinA1 ARG 144 H 0.13 0.84 0.37 -0.55 8.46 9.25 3kinA1 ARG 144 HA 0.05 0.18 1.03 -0.75 4.34 4.84 3kinA1 ARG 144 HB2 0.07 0.04 -0.02 -0.04 1.90 1.95 3kinA1 ARG 144 HB3 0.09 -0.05 0.09 -0.04 1.80 1.89 3kinA1 ARG 144 HG2 0.04 -0.11 -0.30 -0.04 1.67 1.26 3kinA1 ARG 144 HG3 0.04 0.22 -0.04 -0.04 1.67 1.85 3kinA1 ARG 144 HD2 0.02 0.07 -0.01 -0.04 3.22 3.26 3kinA1 ARG 144 HD3 0.06 -0.05 -0.02 -0.04 3.22 3.17 3kinA1 ASP 145 H 0.05 0.26 0.13 -0.55 8.40 8.29 3kinA1 ASP 145 HA 0.16 -0.05 0.52 -0.75 4.63 4.51 3kinA1 ASP 145 HB2 0.05 0.01 0.15 -0.04 2.71 2.87 3kinA1 ASP 145 HB3 0.04 0.26 0.27 -0.04 2.70 3.23 3kinA1 LEU 146 H 0.06 0.64 0.56 -0.55 8.37 9.09 3kinA1 LEU 146 HA -0.03 0.19 0.55 -0.75 4.35 4.30 3kinA1 LEU 146 HB2 -0.26 0.24 0.14 -0.04 1.64 1.73 3kinA1 LEU 146 HB3 -0.22 -0.10 0.09 -0.04 1.64 1.37 3kinA1 LEU 146 HG -0.32 -0.07 -0.21 -0.04 1.64 1.00 3kinA1 LEU 146 HD13 -0.86 0.16 -0.09 -0.04 0.93 0.10 3kinA1 LEU 146 HD23 -0.08 0.01 -0.10 -0.04 0.89 0.68 3kinA1 LEU 147 H 0.08 0.02 -0.10 -0.55 8.37 7.82 3kinA1 LEU 147 HA 0.07 0.20 0.70 -0.75 4.35 4.57 3kinA1 LEU 147 HB2 0.11 -0.07 0.09 -0.04 1.64 1.73 3kinA1 LEU 147 HB3 0.08 0.01 0.07 -0.04 1.64 1.76 3kinA1 LEU 147 HG 0.20 0.02 -0.07 -0.04 1.64 1.75 3kinA1 LEU 147 HD13 0.15 -0.01 -0.06 -0.04 0.93 0.97 3kinA1 LEU 147 HD23 0.12 0.03 -0.00 -0.04 0.89 0.99 3kinA1 ASP 148 H 0.05 0.18 -0.55 -0.55 8.40 7.53 3kinA1 ASP 148 HA 0.03 0.11 0.54 -0.75 4.63 4.56 3kinA1 ASP 148 HB2 0.04 0.07 -0.15 -0.04 2.71 2.63 3kinA1 ASP 148 HB3 0.03 -0.02 0.16 -0.04 2.70 2.83 3kinA1 VAL 149 H 0.02 0.18 -0.06 -0.55 8.24 7.83 3kinA1 VAL 149 HA 0.02 0.31 0.34 -0.75 4.13 4.05 3kinA1 VAL 149 HB 0.01 0.02 0.01 -0.04 2.12 2.12 3kinA1 VAL 149 HG13 0.01 0.03 0.03 -0.04 0.97 1.00 3kinA1 VAL 149 HG23 0.02 -0.03 -0.00 -0.04 0.95 0.90 3kinA1 SER 150 H 0.02 -0.03 -0.57 -0.55 8.46 7.32 3kinA1 SER 150 HA 0.01 0.11 0.45 -0.75 4.49 4.31 3kinA1 SER 150 HB2 0.01 0.02 -0.13 -0.04 3.95 3.81 3kinA1 SER 150 HB3 0.01 0.01 0.04 -0.04 3.93 3.95 3kinA1 LYS 151 H 0.02 0.56 -0.17 -0.55 8.42 8.28 3kinA1 LYS 151 HA 0.01 0.03 0.74 -0.75 4.32 4.34 3kinA1 LYS 151 HB2 0.02 0.16 0.29 -0.04 1.87 2.29 3kinA1 LYS 151 HB3 0.00 -0.06 0.10 -0.04 1.79 1.79 3kinA1 LYS 151 HG2 -0.00 0.04 0.03 -0.04 1.46 1.49 3kinA1 LYS 151 HG3 0.01 -0.01 -0.11 -0.04 1.46 1.31 3kinA1 LYS 151 HD2 0.01 -0.07 -0.02 -0.04 1.69 1.57 3kinA1 LYS 151 HD3 0.02 -0.01 0.10 -0.04 1.68 1.76 3kinA1 LYS 151 HE2 0.01 0.20 0.05 -0.04 2.99 3.21 3kinA1 LYS 151 HE3 0.01 -0.01 0.01 -0.04 2.99 2.95 3kinA1 THR 152 H 0.01 0.04 0.15 -0.55 8.28 7.92 3kinA1 THR 152 HA 0.03 0.21 0.93 -0.75 4.39 4.80 3kinA1 THR 152 HB 0.03 0.01 0.07 -0.04 4.32 4.39 3kinA1 THR 152 HG23 0.02 0.04 -0.39 -0.04 1.22 0.84 3kinA1 ASN 153 H -0.00 -0.02 0.04 -0.55 8.53 7.99 3kinA1 ASN 153 HA -0.00 0.20 0.76 -0.75 4.76 4.96 3kinA1 ASN 153 HB2 -0.00 0.04 -0.05 -0.04 2.88 2.83 3kinA1 ASN 153 HB3 -0.01 -0.06 0.14 -0.04 2.79 2.82 3kinA1 ASN 153 HD21 -0.01 -0.00 0.05 -0.04 7.03 7.02 3kinA1 ASN 153 HD22 -0.01 -0.04 0.05 -0.04 7.74 7.70 3kinA1 LEU 154 H -0.02 0.40 0.00 -0.55 8.37 8.21 3kinA1 LEU 154 HA -0.05 -0.00 0.43 -0.75 4.35 3.97 3kinA1 LEU 154 HB2 -0.08 0.04 0.04 -0.04 1.64 1.59 3kinA1 LEU 154 HB3 -0.13 0.12 0.02 -0.04 1.64 1.60 3kinA1 LEU 154 HG -0.06 0.04 -0.01 -0.04 1.64 1.57 3kinA1 LEU 154 HD13 -0.01 -0.05 -0.07 -0.04 0.93 0.76 3kinA1 LEU 154 HD23 -0.08 0.02 -0.15 -0.04 0.89 0.64 3kinA1 ALA 155 H -0.07 0.10 0.21 -0.55 8.40 8.10 3kinA1 ALA 155 HA -0.04 0.24 0.93 -0.75 4.34 4.71 3kinA1 ALA 155 HB3 0.06 0.01 0.04 -0.04 1.41 1.48 3kinA1 VAL 156 H -0.05 0.24 0.15 -0.55 8.24 8.03 3kinA1 VAL 156 HA -0.20 0.19 0.98 -0.75 4.13 4.35 3kinA1 VAL 156 HB -0.06 0.01 0.10 -0.04 2.12 2.12 3kinA1 VAL 156 HG13 -0.07 -0.03 -0.22 -0.04 0.97 0.60 3kinA1 VAL 156 HG23 -0.08 0.00 -0.10 -0.04 0.95 0.72 3kinA1 HIS 157 H -0.38 0.36 0.19 -0.55 8.41 8.02 3kinA1 HIS 157 HA -0.09 0.20 0.80 -0.75 4.63 4.78 3kinA1 HIS 157 HB2 -0.34 -0.01 -0.01 -0.04 3.26 2.86 3kinA1 HIS 157 HB3 -0.00 -0.04 0.10 -0.04 3.20 3.22 3kinA1 HIS 157 HD2 0.00 0.03 -0.00 -0.04 6.97 6.95 3kinA1 HIS 157 HE1 -0.06 0.00 -0.06 -0.04 7.75 7.59 3kinA1 GLU 158 H 0.18 0.23 0.06 -0.55 8.60 8.52 3kinA1 GLU 158 HA 0.24 0.18 0.49 -0.75 4.29 4.45 3kinA1 GLU 158 HB2 0.06 -0.02 -0.01 -0.04 2.09 2.08 3kinA1 GLU 158 HB3 0.08 -0.01 -0.20 -0.04 1.99 1.82 3kinA1 GLU 158 HG2 0.08 0.03 -0.32 -0.04 2.34 2.09 3kinA1 GLU 158 HG3 0.04 -0.03 -0.49 -0.04 2.34 1.81 3kinA1 ASP 159 H 0.19 0.42 -0.09 -0.55 8.40 8.36 3kinA1 ASP 159 HA 0.07 0.12 0.36 -0.75 4.63 4.43 3kinA1 ASP 159 HB2 -0.17 -0.14 0.13 -0.04 2.71 2.49 3kinA1 ASP 159 HB3 -0.40 0.12 0.02 -0.04 2.70 2.40 3kinA1 LYS 160 H -0.05 0.14 0.09 -0.55 8.42 8.05 3kinA1 LYS 160 HA 0.00 0.07 0.36 -0.75 4.32 4.01 3kinA1 LYS 160 HB2 -0.03 -0.05 0.13 -0.04 1.87 1.88 3kinA1 LYS 160 HB3 -0.01 0.06 0.01 -0.04 1.79 1.80 3kinA1 LYS 160 HG2 -0.01 0.02 0.07 -0.04 1.46 1.50 3kinA1 LYS 160 HG3 -0.04 -0.04 0.10 -0.04 1.46 1.44 3kinA1 LYS 160 HD2 -0.03 0.01 0.02 -0.04 1.69 1.64 3kinA1 LYS 160 HD3 -0.02 0.02 0.01 -0.04 1.68 1.65 3kinA1 LYS 160 HE2 -0.01 0.01 0.01 -0.04 2.99 2.96 3kinA1 LYS 160 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.94 3kinA1 ASN 161 H -0.01 0.05 -0.26 -0.55 8.53 7.77 3kinA1 ASN 161 HA 0.01 0.28 0.97 -0.75 4.76 5.27 3kinA1 ASN 161 HB2 0.01 0.05 0.12 -0.04 2.88 3.02 3kinA1 ASN 161 HB3 -0.00 0.02 -0.01 -0.04 2.79 2.76 3kinA1 ASN 161 HD21 -0.02 0.03 0.00 -0.04 7.03 7.00 3kinA1 ASN 161 HD22 -0.01 0.03 -0.00 -0.04 7.74 7.72 3kinA1 ARG 162 H 0.03 0.49 -0.32 -0.55 8.46 8.10 3kinA1 ARG 162 HA 0.04 0.02 0.15 -0.75 4.34 3.81 3kinA1 ARG 162 HB2 0.02 -0.04 -0.28 -0.04 1.90 1.56 3kinA1 ARG 162 HB3 0.02 0.08 0.05 -0.04 1.80 1.91 3kinA1 ARG 162 HG2 0.02 -0.01 0.09 -0.04 1.67 1.72 3kinA1 ARG 162 HG3 0.02 -0.00 0.03 -0.04 1.67 1.68 3kinA1 ARG 162 HD2 0.01 0.01 -0.02 -0.04 3.22 3.19 3kinA1 ARG 162 HD3 0.01 -0.02 0.00 -0.04 3.22 3.17 3kinA1 VAL 163 H 0.05 -0.04 -0.45 -0.55 8.24 7.25 3kinA1 VAL 163 HA 0.06 0.26 0.88 -0.75 4.13 4.59 3kinA1 VAL 163 HB 0.03 -0.15 0.04 -0.04 2.12 2.00 3kinA1 VAL 163 HG13 0.08 0.06 -0.10 -0.04 0.97 0.96 3kinA1 VAL 163 HG23 0.03 0.05 -0.13 -0.04 0.95 0.85 3kinA1 PRO 164 HA 0.12 0.20 0.41 -0.51 4.44 4.66 3kinA1 PRO 164 HB2 0.07 -0.02 -0.02 -0.04 2.28 2.27 3kinA1 PRO 164 HB3 0.04 0.01 0.03 -0.04 2.02 2.05 3kinA1 PRO 164 HG2 0.04 0.02 0.06 -0.04 2.03 2.11 3kinA1 PRO 164 HG3 0.04 0.04 0.05 -0.04 2.03 2.12 3kinA1 PRO 164 HD2 0.07 0.08 0.24 -0.04 3.68 4.03 3kinA1 PRO 164 HD3 0.06 0.37 0.24 -0.04 3.65 4.28 3kinA1 TYR 165 H 0.05 0.41 0.22 -0.55 8.29 8.42 3kinA1 TYR 165 HA 0.07 0.02 0.42 -0.75 4.56 4.32 3kinA1 TYR 165 HB2 0.06 -0.02 0.03 -0.04 3.06 3.09 3kinA1 TYR 165 HB3 0.05 0.29 -0.37 -0.04 2.98 2.91 3kinA1 TYR 165 HD2 0.02 0.10 -0.34 -0.04 7.15 6.89 3kinA1 TYR 165 HE2 0.00 -0.01 -0.35 -0.04 6.85 6.45 3kinA1 VAL 166 H 0.03 0.15 0.06 -0.55 8.24 7.93 3kinA1 VAL 166 HA -0.27 0.17 0.65 -0.75 4.13 3.92 3kinA1 VAL 166 HB -0.39 -0.04 0.11 -0.04 2.12 1.75 3kinA1 VAL 166 HG13 -0.46 -0.01 -0.19 -0.04 0.97 0.27 3kinA1 VAL 166 HG23 -0.57 0.00 -0.11 -0.04 0.95 0.23 3kinA1 LYS 167 H -0.35 0.56 0.41 -0.55 8.42 8.49 3kinA1 LYS 167 HA -0.16 0.10 0.60 -0.75 4.32 4.10 3kinA1 LYS 167 HB2 -0.64 -0.03 0.02 -0.04 1.87 1.19 3kinA1 LYS 167 HB3 -0.38 0.03 0.05 -0.04 1.79 1.45 3kinA1 LYS 167 HG2 -0.26 0.01 -0.10 -0.04 1.46 1.07 3kinA1 LYS 167 HG3 -0.12 -0.16 0.12 -0.04 1.46 1.25 3kinA1 LYS 167 HD2 -0.15 0.01 -0.01 -0.04 1.69 1.50 3kinA1 LYS 167 HD3 -0.30 -0.01 -0.04 -0.04 1.68 1.29 3kinA1 LYS 167 HE2 -0.44 0.01 -0.04 -0.04 2.99 2.48 3kinA1 LYS 167 HE3 -0.60 0.01 -0.03 -0.04 2.99 2.33 3kinA1 GLY 168 H -0.04 0.15 0.13 -0.55 8.43 8.13 3kinA1 GLY 168 HA2 -0.03 0.03 0.35 -0.51 4.01 3.86 3kinA1 GLY 168 HA3 -0.06 0.02 0.33 -0.51 4.01 3.79 3kinA1 CYS 169 H -0.05 0.11 -0.60 -0.55 8.50 7.41 3kinA1 CYS 169 HA -0.00 0.03 0.42 -0.75 4.58 4.27 3kinA1 CYS 169 HB2 -0.13 0.06 -0.10 -0.04 2.97 2.76 3kinA1 CYS 169 HB3 0.01 0.06 -0.11 -0.04 2.97 2.89 3kinA1 THR 170 H 0.07 0.00 0.13 -0.55 8.28 7.94 3kinA1 THR 170 HA 0.03 0.18 0.70 -0.75 4.39 4.54 3kinA1 THR 170 HB 0.08 -0.14 0.09 -0.04 4.32 4.31 3kinA1 THR 170 HG23 0.05 0.02 -0.23 -0.04 1.22 1.01 3kinA1 GLU 171 H -0.00 0.20 0.12 -0.55 8.60 8.37 3kinA1 GLU 171 HA -0.05 0.38 0.95 -0.75 4.29 4.82 3kinA1 GLU 171 HB2 -0.08 -0.04 0.11 -0.04 2.09 2.04 3kinA1 GLU 171 HB3 -0.25 0.00 -0.11 -0.04 1.99 1.59 3kinA1 GLU 171 HG2 -0.08 0.07 -0.17 -0.04 2.34 2.12 3kinA1 GLU 171 HG3 -0.02 -0.04 -0.38 -0.04 2.34 1.87 3kinA1 ARG 172 H -0.06 0.63 0.24 -0.55 8.46 8.72 3kinA1 ARG 172 HA -0.01 0.18 0.97 -0.75 4.34 4.73 3kinA1 ARG 172 HB2 0.03 -0.06 0.09 -0.04 1.90 1.92 3kinA1 ARG 172 HB3 0.05 0.05 -0.14 -0.04 1.80 1.72 3kinA1 ARG 172 HG2 0.05 -0.04 -0.20 -0.04 1.67 1.43 3kinA1 ARG 172 HG3 0.07 -0.02 -0.06 -0.04 1.67 1.62 3kinA1 ARG 172 HD2 0.06 -0.00 -0.04 -0.04 3.22 3.20 3kinA1 ARG 172 HD3 0.06 0.04 -0.02 -0.04 3.22 3.26 3kinA1 PHE 173 H 0.16 0.16 0.16 -0.55 8.34 8.27 3kinA1 PHE 173 HA 0.08 0.20 0.72 -0.75 4.62 4.86 3kinA1 PHE 173 HB2 0.06 -0.06 0.19 -0.04 3.15 3.30 3kinA1 PHE 173 HB3 0.09 0.07 0.02 -0.04 3.06 3.20 3kinA1 PHE 173 HD2 0.09 0.03 -0.07 -0.04 7.28 7.29 3kinA1 PHE 173 HE2 0.04 0.02 -0.08 -0.04 7.38 7.32 3kinA1 PHE 173 HZ -0.00 -0.00 -0.06 -0.04 7.32 7.21 3kinA1 VAL 174 H 0.18 0.56 0.41 -0.55 8.24 8.85 3kinA1 VAL 174 HA 0.09 0.11 0.78 -0.75 4.13 4.35 3kinA1 VAL 174 HB 0.14 -0.08 -0.04 -0.04 2.12 2.09 3kinA1 VAL 174 HG13 0.07 -0.05 -0.27 -0.04 0.97 0.67 3kinA1 VAL 174 HG23 0.16 0.03 -0.04 -0.04 0.95 1.06 3kinA1 SER 175 H -0.11 0.01 0.15 -0.55 8.46 7.97 3kinA1 SER 175 HA -0.02 0.21 0.73 -0.75 4.49 4.65 3kinA1 SER 175 HB2 -0.01 -0.03 -0.05 -0.04 3.95 3.82 3kinA1 SER 175 HB3 -0.04 -0.00 0.20 -0.04 3.93 4.04 3kinA1 SER 176 H -0.69 0.20 0.17 -0.55 8.46 7.59 3kinA1 SER 176 HA -0.81 0.23 0.43 -0.75 4.49 3.58 3kinA1 SER 176 HB2 -0.14 0.00 0.22 -0.04 3.95 4.00 3kinA1 SER 176 HB3 -0.15 0.34 0.12 -0.04 3.93 4.21 3kinA1 PRO 177 HA -0.07 0.24 0.51 -0.51 4.44 4.62 3kinA1 PRO 177 HB2 -0.67 0.03 -0.04 -0.04 2.28 1.56 3kinA1 PRO 177 HB3 -0.48 0.14 -0.12 -0.04 2.02 1.51 3kinA1 PRO 177 HG2 -0.10 0.07 0.10 -0.04 2.03 2.05 3kinA1 PRO 177 HG3 -0.10 0.12 0.12 -0.04 2.03 2.14 3kinA1 PRO 177 HD2 -0.11 0.05 0.26 -0.04 3.68 3.84 3kinA1 PRO 177 HD3 -0.20 0.22 0.24 -0.04 3.65 3.88 3kinA1 GLU 178 H -0.13 0.18 -0.09 -0.55 8.60 8.01 3kinA1 GLU 178 HA -0.04 0.11 0.50 -0.75 4.29 4.11 3kinA1 GLU 178 HB2 -0.05 0.00 0.08 -0.04 2.09 2.09 3kinA1 GLU 178 HB3 -0.01 0.05 0.02 -0.04 1.99 2.01 3kinA1 GLU 178 HG2 0.02 0.06 0.03 -0.04 2.34 2.41 3kinA1 GLU 178 HG3 -0.02 0.00 -0.01 -0.04 2.34 2.27 3kinA1 GLU 179 H -0.09 0.11 -0.20 -0.55 8.60 7.87 3kinA1 GLU 179 HA 0.00 0.12 0.47 -0.75 4.29 4.12 3kinA1 GLU 179 HB2 -0.03 -0.07 0.06 -0.04 2.09 2.00 3kinA1 GLU 179 HB3 0.02 0.11 0.10 -0.04 1.99 2.17 3kinA1 GLU 179 HG2 -0.01 0.08 -0.00 -0.04 2.34 2.36 3kinA1 GLU 179 HG3 -0.07 -0.09 0.01 -0.04 2.34 2.15 3kinA1 VAL 180 H -0.02 0.25 -0.47 -0.55 8.24 7.45 3kinA1 VAL 180 HA 0.10 0.12 0.58 -0.75 4.13 4.17 3kinA1 VAL 180 HB 0.07 0.05 -0.10 -0.04 2.12 2.10 3kinA1 VAL 180 HG13 0.27 -0.01 -0.01 -0.04 0.97 1.19 3kinA1 VAL 180 HG23 0.12 0.02 0.12 -0.04 0.95 1.17 3kinA1 MET 181 H -0.03 0.32 -0.11 -0.55 8.47 8.10 3kinA1 MET 181 HA -0.10 0.06 0.45 -0.75 4.52 4.17 3kinA1 MET 181 HB2 -0.04 0.10 0.24 -0.04 2.15 2.40 3kinA1 MET 181 HB3 0.09 -0.01 0.08 -0.04 2.03 2.15 3kinA1 MET 181 HG2 -0.20 0.03 0.03 -0.04 2.63 2.45 3kinA1 MET 181 HG3 -0.45 -0.02 0.02 -0.04 2.56 2.06 3kinA1 MET 181 HE3 -0.24 -0.02 0.03 -0.04 2.10 1.83 3kinA1 ASP 182 H 0.04 0.54 -0.06 -0.55 8.40 8.37 3kinA1 ASP 182 HA 0.07 -0.01 0.32 -0.75 4.63 4.25 3kinA1 ASP 182 HB2 0.04 0.11 0.08 -0.04 2.71 2.89 3kinA1 ASP 182 HB3 0.05 0.00 -0.02 -0.04 2.70 2.68 3kinA1 VAL 183 H 0.06 0.27 -0.55 -0.55 8.24 7.47 3kinA1 VAL 183 HA 0.11 0.01 0.39 -0.75 4.13 3.89 3kinA1 VAL 183 HB 0.16 0.11 0.04 -0.04 2.12 2.39 3kinA1 VAL 183 HG13 0.20 -0.02 -0.09 -0.04 0.97 1.02 3kinA1 VAL 183 HG23 0.09 0.11 0.06 -0.04 0.95 1.17 3kinA1 ILE 184 H -0.02 0.47 -0.26 -0.55 8.25 7.89 3kinA1 ILE 184 HA -0.14 0.01 0.43 -0.75 4.18 3.73 3kinA1 ILE 184 HB -0.13 0.13 0.25 -0.04 1.89 2.11 3kinA1 ILE 184 HG12 -0.91 -0.05 -0.01 -0.04 1.49 0.48 3kinA1 ILE 184 HG13 -0.52 0.10 0.01 -0.04 1.21 0.76 3kinA1 ILE 184 HG23 -0.13 -0.02 -0.12 -0.04 0.93 0.61 3kinA1 ILE 184 HD13 -0.37 -0.03 -0.08 -0.04 0.88 0.36 3kinA1 ASP 185 H 0.06 0.70 0.04 -0.55 8.40 8.66 3kinA1 ASP 185 HA 0.10 -0.02 0.32 -0.75 4.63 4.27 3kinA1 ASP 185 HB2 0.08 0.10 0.12 -0.04 2.71 2.97 3kinA1 ASP 185 HB3 0.07 -0.03 -0.05 -0.04 2.70 2.65 3kinA1 GLU 186 H 0.09 0.63 -0.19 -0.55 8.60 8.59 3kinA1 GLU 186 HA 0.07 -0.04 0.46 -0.75 4.29 4.02 3kinA1 GLU 186 HB2 0.07 0.01 0.11 -0.04 2.09 2.24 3kinA1 GLU 186 HB3 0.11 0.11 0.12 -0.04 1.99 2.29 3kinA1 GLU 186 HG2 0.08 0.06 -0.17 -0.04 2.34 2.27 3kinA1 GLU 186 HG3 0.06 -0.08 0.03 -0.04 2.34 2.31 3kinA1 GLY 187 H 0.21 0.50 -0.16 -0.55 8.43 8.44 3kinA1 GLY 187 HA2 -0.02 0.20 0.42 -0.51 4.01 4.10 3kinA1 GLY 187 HA3 -0.04 0.01 0.22 -0.51 4.01 3.70 3kinA1 LYS 188 H 0.12 0.40 -0.44 -0.55 8.42 7.94 3kinA1 LYS 188 HA -0.01 0.03 0.46 -0.75 4.32 4.05 3kinA1 LYS 188 HB2 0.09 0.14 0.08 -0.04 1.87 2.15 3kinA1 LYS 188 HB3 0.07 -0.03 -0.03 -0.04 1.79 1.77 3kinA1 LYS 188 HG2 0.01 -0.04 0.04 -0.04 1.46 1.43 3kinA1 LYS 188 HG3 0.07 -0.00 -0.03 -0.04 1.46 1.46 3kinA1 LYS 188 HD2 0.04 -0.03 -0.05 -0.04 1.69 1.61 3kinA1 LYS 188 HD3 0.06 0.00 -0.05 -0.04 1.68 1.66 3kinA1 LYS 188 HE2 0.03 0.00 -0.03 -0.04 2.99 2.95 3kinA1 LYS 188 HE3 0.02 -0.03 -0.03 -0.04 2.99 2.92 3kinA1 ALA 189 H 0.08 0.45 -0.08 -0.55 8.40 8.30 3kinA1 ALA 189 HA 0.30 0.02 0.52 -0.75 4.34 4.43 3kinA1 ALA 189 HB3 0.08 0.01 0.16 -0.04 1.41 1.61 3kinA1 ASN 190 H 0.05 0.50 0.13 -0.55 8.53 8.66 3kinA1 ASN 190 HA 0.04 -0.11 0.29 -0.75 4.76 4.22 3kinA1 ASN 190 HB2 -0.01 0.14 0.17 -0.04 2.88 3.14 3kinA1 ASN 190 HB3 0.01 -0.08 0.08 -0.04 2.79 2.76 3kinA1 ASN 190 HD21 0.04 -0.15 0.00 -0.04 7.03 6.89 3kinA1 ASN 190 HD22 0.03 0.88 0.28 -0.04 7.74 8.89 3kinA1 ARG 191 H -0.04 0.18 -1.06 -0.55 8.46 6.99 3kinA1 ARG 191 HA -0.04 0.02 0.34 -0.75 4.34 3.90 3kinA1 ARG 191 HB2 -0.12 0.18 0.10 -0.04 1.90 2.03 3kinA1 ARG 191 HB3 -0.18 0.02 0.01 -0.04 1.80 1.62 3kinA1 ARG 191 HG2 0.11 -0.10 -0.08 -0.04 1.67 1.56 3kinA1 ARG 191 HG3 0.12 0.02 0.04 -0.04 1.67 1.82 3kinA1 ARG 191 HD2 -0.06 -0.03 -0.07 -0.04 3.22 3.02 3kinA1 ARG 191 HD3 -0.12 0.07 -0.03 -0.04 3.22 3.09 3kinA1 HIS 192 H -0.00 0.94 -0.01 -0.55 8.41 8.80 3kinA1 HIS 192 HA -0.07 -0.06 0.38 -0.75 4.63 4.13 3kinA1 HIS 192 HB2 -0.02 0.07 0.09 -0.04 3.26 3.36 3kinA1 HIS 192 HB3 -0.03 -0.09 -0.05 -0.04 3.20 2.99 3kinA1 HIS 192 HD2 -0.02 -0.03 0.01 -0.04 6.97 6.88 3kinA1 HIS 192 HE1 0.00 -0.05 -0.01 -0.04 7.75 7.65 3kinA1 VAL 193 H 0.07 0.12 -0.22 -0.55 8.24 7.66 3kinA1 VAL 193 HA 0.01 -0.14 0.36 -0.75 4.13 3.61 3kinA1 VAL 193 HB 0.01 0.34 0.16 -0.04 2.12 2.58 3kinA1 VAL 193 HG13 0.00 -0.02 -0.09 -0.04 0.97 0.82 3kinA1 VAL 193 HG23 0.02 -0.04 0.03 -0.04 0.95 0.92 3kinA1 ALA 194 H -0.01 -0.01 0.20 -0.55 8.40 8.04 3kinA1 ALA 194 HA -0.02 -0.09 0.31 -0.75 4.34 3.78 3kinA1 ALA 194 HB3 -0.03 0.07 0.09 -0.04 1.41 1.50 3kinA1 VAL 195 H -0.05 0.70 0.07 -0.55 8.24 8.42 3kinA1 VAL 195 HA -0.15 0.09 1.00 -0.75 4.13 4.31 3kinA1 VAL 195 HB -0.13 0.02 0.11 -0.04 2.12 2.08 3kinA1 VAL 195 HG13 -0.20 -0.09 -0.39 -0.04 0.97 0.25 3kinA1 VAL 195 HG23 -0.59 0.06 -0.19 -0.04 0.95 0.19 3kinA1 THR 196 H -0.05 0.16 0.12 -0.55 8.28 7.96 3kinA1 THR 196 HA -0.01 0.13 0.49 -0.75 4.39 4.24 3kinA1 THR 196 HB -0.01 0.00 0.04 -0.04 4.32 4.32 3kinA1 THR 196 HG23 -0.01 0.03 0.01 -0.04 1.22 1.21 3kinA1 ASN 197 H -0.03 0.16 0.02 -0.55 8.53 8.14 3kinA1 ASN 197 HA 0.01 0.24 0.97 -0.75 4.76 5.22 3kinA1 ASN 197 HB2 0.00 0.08 -0.05 -0.04 2.88 2.87 3kinA1 ASN 197 HB3 0.00 -0.06 0.10 -0.04 2.79 2.79 3kinA1 ASN 197 HD21 0.01 -0.00 0.06 -0.04 7.03 7.06 3kinA1 ASN 197 HD22 0.01 0.19 0.09 -0.04 7.74 7.98 3kinA1 MET 198 H 0.02 0.26 0.03 -0.55 8.47 8.23 3kinA1 MET 198 HA 0.04 0.19 0.47 -0.75 4.52 4.46 3kinA1 MET 198 HB2 0.02 0.09 0.08 -0.04 2.15 2.31 3kinA1 MET 198 HB3 0.00 -0.04 0.04 -0.04 2.03 1.99 3kinA1 MET 198 HG2 -0.26 0.11 -0.03 -0.04 2.63 2.41 3kinA1 MET 198 HG3 -0.07 -0.03 -0.05 -0.04 2.56 2.37 3kinA1 MET 198 HE3 -0.24 0.03 -0.24 -0.04 2.10 1.61 3kinA1 ASN 199 H 0.01 0.13 0.00 -0.55 8.53 8.12 3kinA1 ASN 199 HA -0.02 0.05 0.36 -0.75 4.76 4.40 3kinA1 ASN 199 HB2 -0.00 -0.02 0.07 -0.04 2.88 2.88 3kinA1 ASN 199 HB3 -0.01 0.05 0.04 -0.04 2.79 2.82 3kinA1 ASN 199 HD21 0.01 0.06 0.05 -0.04 7.03 7.10 3kinA1 ASN 199 HD22 0.00 0.01 0.05 -0.04 7.74 7.77 3kinA1 GLU 200 H -0.00 0.03 -0.36 -0.55 8.60 7.72 3kinA1 GLU 200 HA -0.02 0.04 0.32 -0.75 4.29 3.88 3kinA1 GLU 200 HB2 0.00 -0.08 0.05 -0.04 2.09 2.01 3kinA1 GLU 200 HB3 0.00 0.12 -0.02 -0.04 1.99 2.05 3kinA1 GLU 200 HG2 0.02 -0.00 -0.02 -0.04 2.34 2.30 3kinA1 GLU 200 HG3 0.02 0.06 -0.05 -0.04 2.34 2.33 3kinA1 HIS 201 H 0.03 0.21 -0.32 -0.55 8.41 7.79 3kinA1 HIS 201 HA -0.30 0.02 0.39 -0.75 4.63 3.99 3kinA1 HIS 201 HB2 -0.16 0.05 0.15 -0.04 3.26 3.26 3kinA1 HIS 201 HB3 -0.15 -0.06 0.31 -0.04 3.20 3.26 3kinA1 HIS 201 HD2 -0.75 -0.04 -0.02 -0.04 6.97 6.11 3kinA1 HIS 201 HE1 -0.13 0.04 -0.06 -0.04 7.75 7.55 3kinA1 SER 202 H -0.10 0.56 0.10 -0.55 8.46 8.47 3kinA1 SER 202 HA -0.31 0.11 0.45 -0.75 4.49 3.99 3kinA1 SER 202 HB2 -0.09 -0.08 0.14 -0.04 3.95 3.88 3kinA1 SER 202 HB3 -0.12 0.00 0.09 -0.04 3.93 3.86 3kinA1 SER 203 H -0.09 0.47 -0.05 -0.55 8.46 8.24 3kinA1 SER 203 HA -0.10 -0.21 0.41 -0.75 4.49 3.84 3kinA1 SER 203 HB2 -0.05 0.17 0.08 -0.04 3.95 4.12 3kinA1 SER 203 HB3 -0.05 -0.16 0.18 -0.04 3.93 3.86 3kinA1 ARG 204 H -0.16 0.51 -1.01 -0.55 8.46 7.26 3kinA1 ARG 204 HA -0.06 0.06 0.99 -0.75 4.34 4.58 3kinA1 ARG 204 HB2 0.02 0.15 0.13 -0.04 1.90 2.16 3kinA1 ARG 204 HB3 0.25 -0.14 0.23 -0.04 1.80 2.10 3kinA1 ARG 204 HG2 0.03 -0.02 0.06 -0.04 1.67 1.70 3kinA1 ARG 204 HG3 -0.01 -0.05 -0.56 -0.04 1.67 1.01 3kinA1 ARG 204 HD2 0.07 0.05 -0.01 -0.04 3.22 3.29 3kinA1 ARG 204 HD3 0.09 -0.05 0.02 -0.04 3.22 3.24 3kinA1 SER 205 H -0.24 0.77 0.46 -0.55 8.46 8.91 3kinA1 SER 205 HA 0.03 0.21 1.23 -0.75 4.49 5.20 3kinA1 SER 205 HB2 -0.22 -0.02 -0.09 -0.04 3.95 3.58 3kinA1 SER 205 HB3 -0.59 0.00 -0.11 -0.04 3.93 3.19 3kinA1 HIS 206 H 0.25 0.39 0.32 -0.55 8.41 8.83 3kinA1 HIS 206 HA -0.07 0.32 0.79 -0.75 4.63 4.92 3kinA1 HIS 206 HB2 -0.02 -0.06 0.10 -0.04 3.26 3.24 3kinA1 HIS 206 HB3 -0.07 -0.02 -0.12 -0.04 3.20 2.96 3kinA1 HIS 206 HD2 0.00 0.19 0.18 -0.04 6.97 7.30 3kinA1 HIS 206 HE1 -0.07 0.05 0.02 -0.04 7.75 7.71 3kinA1 SER 207 H 0.00 0.52 0.26 -0.55 8.46 8.70 3kinA1 SER 207 HA -0.01 0.18 0.93 -0.75 4.49 4.83 3kinA1 SER 207 HB2 -0.01 0.05 0.04 -0.04 3.95 3.98 3kinA1 SER 207 HB3 -0.01 0.04 0.18 -0.04 3.93 4.10 3kinA1 ILE 208 H -0.13 0.68 0.26 -0.55 8.25 8.51 3kinA1 ILE 208 HA -0.01 0.16 1.05 -0.75 4.18 4.62 3kinA1 ILE 208 HB -0.95 -0.00 0.04 -0.04 1.89 0.93 3kinA1 ILE 208 HG12 -0.07 -0.02 -0.23 -0.04 1.49 1.13 3kinA1 ILE 208 HG13 -0.05 -0.08 -0.56 -0.04 1.21 0.48 3kinA1 ILE 208 HG23 -0.21 -0.01 -0.26 -0.04 0.93 0.41 3kinA1 ILE 208 HD13 0.01 0.00 -0.18 -0.04 0.88 0.67 3kinA1 PHE 209 H 0.16 0.53 0.30 -0.55 8.34 8.77 3kinA1 PHE 209 HA -0.11 0.16 0.78 -0.75 4.62 4.70 3kinA1 PHE 209 HB2 -0.26 -0.01 0.12 -0.04 3.15 2.96 3kinA1 PHE 209 HB3 -0.10 -0.02 0.21 -0.04 3.06 3.11 3kinA1 PHE 209 HD2 -0.38 0.01 0.05 -0.04 7.28 6.92 3kinA1 PHE 209 HE2 -0.16 -0.01 -0.10 -0.04 7.38 7.06 3kinA1 PHE 209 HZ -0.11 -0.03 -0.05 -0.04 7.32 7.09 3kinA1 LEU 210 H -0.56 0.47 0.29 -0.55 8.37 8.02 3kinA1 LEU 210 HA -0.25 0.34 1.10 -0.75 4.35 4.78 3kinA1 LEU 210 HB2 0.10 0.03 -0.25 -0.04 1.64 1.49 3kinA1 LEU 210 HB3 0.01 -0.10 0.07 -0.04 1.64 1.58 3kinA1 LEU 210 HG -0.18 -0.01 -0.24 -0.04 1.64 1.17 3kinA1 LEU 210 HD13 -0.86 0.05 -0.24 -0.04 0.93 -0.16 3kinA1 LEU 210 HD23 0.15 -0.01 -0.10 -0.04 0.89 0.89 3kinA1 ILE 211 H -0.31 0.42 0.23 -0.55 8.25 8.04 3kinA1 ILE 211 HA -0.29 0.08 0.73 -0.75 4.18 3.95 3kinA1 ILE 211 HB -0.14 -0.03 0.15 -0.04 1.89 1.83 3kinA1 ILE 211 HG12 -0.30 -0.01 -0.07 -0.04 1.49 1.07 3kinA1 ILE 211 HG13 -0.35 -0.02 -0.00 -0.04 1.21 0.80 3kinA1 ILE 211 HG23 -0.11 -0.00 -0.14 -0.04 0.93 0.63 3kinA1 ILE 211 HD13 0.07 0.00 -0.09 -0.04 0.88 0.82 3kinA1 ASN 212 H -0.14 0.49 0.21 -0.55 8.53 8.54 3kinA1 ASN 212 HA -0.11 0.18 1.03 -0.75 4.76 5.10 3kinA1 ASN 212 HB2 -0.13 -0.01 0.03 -0.04 2.88 2.72 3kinA1 ASN 212 HB3 -0.10 0.03 0.32 -0.04 2.79 3.00 3kinA1 ASN 212 HD21 -0.04 -0.04 -0.14 -0.04 7.03 6.77 3kinA1 ASN 212 HD22 -0.03 0.03 -0.41 -0.04 7.74 7.29 3kinA1 ILE 213 H -0.04 0.52 0.24 -0.55 8.25 8.41 3kinA1 ILE 213 HA 0.06 0.13 0.80 -0.75 4.18 4.42 3kinA1 ILE 213 HB -0.02 0.04 0.04 -0.04 1.89 1.91 3kinA1 ILE 213 HG12 -0.10 -0.01 -0.14 -0.04 1.49 1.20 3kinA1 ILE 213 HG13 -0.03 0.00 -0.11 -0.04 1.21 1.03 3kinA1 ILE 213 HG23 0.11 -0.03 -0.25 -0.04 0.93 0.72 3kinA1 ILE 213 HD13 -0.08 0.01 -0.37 -0.04 0.88 0.40 3kinA1 LYS 214 H 0.16 0.21 0.18 -0.55 8.42 8.42 3kinA1 LYS 214 HA 0.05 0.23 1.02 -0.75 4.32 4.86 3kinA1 LYS 214 HB2 0.15 0.02 0.18 -0.04 1.87 2.19 3kinA1 LYS 214 HB3 0.07 0.02 0.04 -0.04 1.79 1.88 3kinA1 LYS 214 HG2 0.02 0.03 0.03 -0.04 1.46 1.50 3kinA1 LYS 214 HG3 0.04 0.00 -0.40 -0.04 1.46 1.06 3kinA1 LYS 214 HD2 0.03 -0.03 -0.08 -0.04 1.69 1.57 3kinA1 LYS 214 HD3 0.03 -0.02 -0.05 -0.04 1.68 1.61 3kinA1 LYS 214 HE2 -0.01 -0.03 -0.06 -0.04 2.99 2.84 3kinA1 LYS 214 HE3 -0.01 0.04 -0.08 -0.04 2.99 2.91 3kinA1 GLN 215 H -0.01 0.79 0.36 -0.55 8.47 9.07 3kinA1 GLN 215 HA -0.29 0.25 0.99 -0.75 4.36 4.55 3kinA1 GLN 215 HB2 -1.08 -0.05 -0.03 -0.04 2.15 0.95 3kinA1 GLN 215 HB3 -0.09 -0.02 -0.09 -0.04 2.02 1.78 3kinA1 GLN 215 HG2 -0.06 -0.03 -0.06 -0.04 2.40 2.20 3kinA1 GLN 215 HG3 -0.18 -0.04 -0.31 -0.04 2.39 1.82 3kinA1 GLN 215 HE21 0.21 0.28 0.29 -0.04 6.97 7.72 3kinA1 GLN 215 HE22 0.14 -0.27 -0.08 -0.04 7.69 7.45 3kinA1 GLU 216 H -0.29 0.27 0.18 -0.55 8.60 8.21 3kinA1 GLU 216 HA -0.08 0.28 0.95 -0.75 4.29 4.68 3kinA1 GLU 216 HB2 -0.01 0.02 -0.13 -0.04 2.09 1.92 3kinA1 GLU 216 HB3 -0.03 -0.03 0.06 -0.04 1.99 1.95 3kinA1 GLU 216 HG2 -0.04 0.04 -0.44 -0.04 2.34 1.86 3kinA1 GLU 216 HG3 -0.03 0.06 -0.12 -0.04 2.34 2.21 3kinA1 ASN 217 H -0.06 0.71 0.07 -0.55 8.53 8.70 3kinA1 ASN 217 HA -0.07 0.27 0.89 -0.75 4.76 5.09 3kinA1 ASN 217 HB2 -0.05 0.10 0.07 -0.04 2.88 2.96 3kinA1 ASN 217 HB3 -0.03 -0.13 0.14 -0.04 2.79 2.73 3kinA1 ASN 217 HD21 -0.01 -0.01 0.01 -0.04 7.03 6.98 3kinA1 ASN 217 HD22 -0.02 0.10 -0.00 -0.04 7.74 7.77 3kinA1 VAL 218 H -0.03 0.67 0.28 -0.55 8.24 8.61 3kinA1 VAL 218 HA -0.02 0.13 0.41 -0.75 4.13 3.90 3kinA1 VAL 218 HB -0.01 0.00 0.11 -0.04 2.12 2.18 3kinA1 VAL 218 HG13 -0.01 0.05 0.01 -0.04 0.97 0.98 3kinA1 VAL 218 HG23 -0.01 -0.01 -0.07 -0.04 0.95 0.82 3kinA1 GLU 219 H -0.02 0.03 -0.19 -0.55 8.60 7.87 3kinA1 GLU 219 HA -0.01 0.15 0.55 -0.75 4.29 4.23 3kinA1 GLU 219 HB2 -0.01 -0.02 0.13 -0.04 2.09 2.15 3kinA1 GLU 219 HB3 -0.01 -0.16 0.19 -0.04 1.99 1.97 3kinA1 GLU 219 HG2 -0.00 0.03 -0.03 -0.04 2.34 2.29 3kinA1 GLU 219 HG3 -0.00 0.04 0.05 -0.04 2.34 2.38 3kinA1 THR 220 H -0.01 0.04 0.02 -0.55 8.28 7.77 3kinA1 THR 220 HA -0.01 0.13 0.29 -0.75 4.39 4.05 3kinA1 THR 220 HB -0.01 0.05 0.13 -0.04 4.32 4.45 3kinA1 THR 220 HG23 -0.01 -0.01 0.07 -0.04 1.22 1.23 3kinA1 GLU 221 H -0.02 0.21 -0.64 -0.55 8.60 7.60 3kinA1 GLU 221 HA -0.02 0.22 0.30 -0.75 4.29 4.04 3kinA1 GLU 221 HB2 -0.01 0.12 -0.27 -0.04 2.09 1.89 3kinA1 GLU 221 HB3 -0.02 -0.08 0.11 -0.04 1.99 1.97 3kinA1 GLU 221 HG2 -0.01 0.16 -0.06 -0.04 2.34 2.39 3kinA1 GLU 221 HG3 -0.01 -0.05 -0.03 -0.04 2.34 2.21 3kinA1 LYS 222 H -0.02 -0.04 -0.56 -0.55 8.42 7.24 3kinA1 LYS 222 HA -0.03 0.05 0.49 -0.75 4.32 4.08 3kinA1 LYS 222 HB2 -0.02 0.05 0.06 -0.04 1.87 1.91 3kinA1 LYS 222 HB3 -0.02 -0.12 0.06 -0.04 1.79 1.67 3kinA1 LYS 222 HG2 -0.04 0.09 -0.39 -0.04 1.46 1.08 3kinA1 LYS 222 HG3 -0.03 0.03 -0.04 -0.04 1.46 1.38 3kinA1 LYS 222 HD2 -0.02 -0.05 -0.04 -0.04 1.69 1.53 3kinA1 LYS 222 HD3 -0.03 -0.05 -0.15 -0.04 1.68 1.41 3kinA1 LYS 222 HE2 -0.01 -0.03 -0.06 -0.04 2.99 2.85 3kinA1 LYS 222 HE3 -0.03 0.06 -0.12 -0.04 2.99 2.86 3kinA1 LYS 223 H -0.03 0.17 0.26 -0.55 8.42 8.27 3kinA1 LYS 223 HA -0.05 0.25 1.08 -0.75 4.32 4.85 3kinA1 LYS 223 HB2 -0.03 -0.05 0.16 -0.04 1.87 1.92 3kinA1 LYS 223 HB3 -0.03 -0.00 -0.02 -0.04 1.79 1.69 3kinA1 LYS 223 HG2 -0.03 0.05 0.05 -0.04 1.46 1.49 3kinA1 LYS 223 HG3 -0.03 0.10 -0.10 -0.04 1.46 1.40 3kinA1 LYS 223 HD2 -0.02 -0.01 -0.04 -0.04 1.69 1.57 3kinA1 LYS 223 HD3 -0.02 -0.03 -0.04 -0.04 1.68 1.54 3kinA1 LYS 223 HE2 -0.02 0.05 0.01 -0.04 2.99 2.98 3kinA1 LYS 223 HE3 -0.02 -0.02 0.01 -0.04 2.99 2.92 3kinA1 LEU 224 H -0.04 0.63 0.35 -0.55 8.37 8.76 3kinA1 LEU 224 HA -0.04 0.20 0.93 -0.75 4.35 4.68 3kinA1 LEU 224 HB2 -0.03 -0.03 -0.23 -0.04 1.64 1.31 3kinA1 LEU 224 HB3 -0.06 0.05 0.11 -0.04 1.64 1.69 3kinA1 LEU 224 HG -0.05 -0.11 -0.43 -0.04 1.64 1.02 3kinA1 LEU 224 HD13 -0.02 -0.02 -0.27 -0.04 0.93 0.58 3kinA1 LEU 224 HD23 -0.07 0.04 -0.08 -0.04 0.89 0.74 3kinA1 SER 225 H -0.04 0.27 0.20 -0.55 8.46 8.35 3kinA1 SER 225 HA 0.01 0.16 0.98 -0.75 4.49 4.88 3kinA1 SER 225 HB2 -0.01 0.09 -0.01 -0.04 3.95 3.97 3kinA1 SER 225 HB3 -0.01 -0.02 -0.10 -0.04 3.93 3.76 3kinA1 GLY 226 H 0.01 0.41 0.20 -0.55 8.43 8.50 3kinA1 GLY 226 HA2 -0.01 0.17 0.68 -0.51 4.01 4.35 3kinA1 GLY 226 HA3 0.00 0.13 0.21 -0.51 4.01 3.85 3kinA1 LYS 227 H -0.02 0.18 0.10 -0.55 8.42 8.13 3kinA1 LYS 227 HA -0.14 0.18 0.99 -0.75 4.32 4.60 3kinA1 LYS 227 HB2 -0.05 0.00 0.06 -0.04 1.87 1.85 3kinA1 LYS 227 HB3 -0.10 -0.02 0.10 -0.04 1.79 1.73 3kinA1 LYS 227 HG2 -0.09 0.00 -0.06 -0.04 1.46 1.27 3kinA1 LYS 227 HG3 -0.36 0.01 -0.09 -0.04 1.46 0.97 3kinA1 LYS 227 HD2 -0.12 0.03 -0.02 -0.04 1.69 1.54 3kinA1 LYS 227 HD3 -0.07 0.00 -0.20 -0.04 1.68 1.37 3kinA1 LYS 227 HE2 -0.07 -0.01 -0.08 -0.04 2.99 2.78 3kinA1 LYS 227 HE3 -0.07 -0.01 -0.09 -0.04 2.99 2.78 3kinA1 LEU 228 H -0.16 0.82 0.30 -0.55 8.37 8.78 3kinA1 LEU 228 HA -0.04 0.42 1.05 -0.75 4.35 5.02 3kinA1 LEU 228 HB2 -0.06 -0.03 0.04 -0.04 1.64 1.55 3kinA1 LEU 228 HB3 -0.11 -0.04 0.28 -0.04 1.64 1.73 3kinA1 LEU 228 HG -0.00 -0.07 -0.22 -0.04 1.64 1.30 3kinA1 LEU 228 HD13 0.01 0.05 -0.18 -0.04 0.93 0.77 3kinA1 LEU 228 HD23 -0.02 -0.02 -0.07 -0.04 0.89 0.74 3kinA1 TYR 229 H 0.11 0.65 0.42 -0.55 8.29 8.92 3kinA1 TYR 229 HA 0.01 0.25 1.05 -0.75 4.56 5.12 3kinA1 TYR 229 HB2 0.08 0.03 0.19 -0.04 3.06 3.32 3kinA1 TYR 229 HB3 0.09 -0.05 -0.04 -0.04 2.98 2.94 3kinA1 TYR 229 HD2 0.05 0.07 -0.11 -0.04 7.15 7.13 3kinA1 TYR 229 HE2 0.17 0.00 -0.13 -0.04 6.85 6.85 3kinA1 LEU 230 H 0.15 0.51 0.21 -0.55 8.37 8.69 3kinA1 LEU 230 HA 0.15 0.31 0.98 -0.75 4.35 5.04 3kinA1 LEU 230 HB2 0.22 -0.04 0.23 -0.04 1.64 2.01 3kinA1 LEU 230 HB3 0.11 -0.03 0.08 -0.04 1.64 1.76 3kinA1 LEU 230 HG 0.10 0.01 -0.21 -0.04 1.64 1.49 3kinA1 LEU 230 HD13 0.19 -0.02 -0.06 -0.04 0.93 1.00 3kinA1 LEU 230 HD23 0.08 -0.01 -0.12 -0.04 0.89 0.80 3kinA1 VAL 231 H 0.19 0.59 0.33 -0.55 8.24 8.80 3kinA1 VAL 231 HA 0.07 0.21 1.05 -0.75 4.13 4.71 3kinA1 VAL 231 HB 0.13 -0.03 0.11 -0.04 2.12 2.29 3kinA1 VAL 231 HG13 -0.06 -0.02 -0.23 -0.04 0.97 0.61 3kinA1 VAL 231 HG23 0.03 0.02 -0.20 -0.04 0.95 0.76 3kinA1 ASP 232 H 0.04 0.60 0.21 -0.55 8.40 8.70 3kinA1 ASP 232 HA 0.04 0.01 0.94 -0.75 4.63 4.87 3kinA1 ASP 232 HB2 0.03 -0.02 0.02 -0.04 2.71 2.70 3kinA1 ASP 232 HB3 0.02 0.02 0.35 -0.04 2.70 3.05 3kinA1 LEU 233 H 0.01 0.30 0.10 -0.55 8.37 8.24 3kinA1 LEU 233 HA -0.03 -0.01 0.35 -0.75 4.35 3.91 3kinA1 LEU 233 HB2 -0.06 0.14 0.19 -0.04 1.64 1.87 3kinA1 LEU 233 HB3 -0.09 -0.03 0.18 -0.04 1.64 1.65 3kinA1 LEU 233 HG -0.14 -0.06 -0.02 -0.04 1.64 1.38 3kinA1 LEU 233 HD13 -0.22 0.01 -0.02 -0.04 0.93 0.66 3kinA1 LEU 233 HD23 0.15 -0.01 -0.05 -0.04 0.89 0.94 3kinA1 ALA 234 H -0.65 0.07 0.08 -0.55 8.40 7.35 3kinA1 ALA 234 HA -0.27 0.19 0.58 -0.75 4.34 4.08 3kinA1 ALA 234 HB3 -0.47 0.01 -0.13 -0.04 1.41 0.78 3kinA1 GLY 235 H -0.16 0.25 0.14 -0.55 8.43 8.11 3kinA1 GLY 235 HA2 -0.16 -0.10 0.32 -0.51 4.01 3.57 3kinA1 GLY 235 HA3 -0.11 -0.02 0.50 -0.51 4.01 3.86 3kinA1 SER 236 H -0.19 0.07 0.46 -0.55 8.46 8.26 3kinA1 SER 236 HA -0.15 0.26 0.89 -0.75 4.49 4.73 3kinA1 SER 236 HB2 -0.17 -0.04 0.13 -0.04 3.95 3.83 3kinA1 SER 236 HB3 -0.63 0.03 0.09 -0.04 3.93 3.38 3kinA1 GLU 237 H -0.08 -0.14 0.02 -0.55 8.60 7.85 3kinA1 GLU 237 HA -0.03 -0.03 0.45 -0.75 4.29 3.92 3kinA1 GLU 237 HB2 -0.02 0.11 0.10 -0.04 2.09 2.23 3kinA1 GLU 237 HB3 -0.04 -0.13 0.20 -0.04 1.99 1.98 3kinA1 GLU 237 HG2 -0.04 0.12 0.06 -0.04 2.34 2.44 3kinA1 GLU 237 HG3 -0.03 0.08 0.05 -0.04 2.34 2.39 3kinA1 LYS 238 H -0.01 -0.01 0.16 -0.55 8.42 8.02 3kinA1 LYS 238 HA -0.00 0.16 0.42 -0.75 4.32 4.15 3kinA1 LYS 238 HB2 0.01 -0.03 0.16 -0.04 1.87 1.97 3kinA1 LYS 238 HB3 0.01 -0.15 0.19 -0.04 1.79 1.80 3kinA1 LYS 238 HG2 0.02 -0.04 0.08 -0.04 1.46 1.48 3kinA1 LYS 238 HG3 0.02 0.11 0.05 -0.04 1.46 1.60 3kinA1 LYS 238 HD2 0.02 -0.04 0.07 -0.04 1.69 1.69 3kinA1 LYS 238 HD3 0.02 -0.02 0.04 -0.04 1.68 1.69 3kinA1 LYS 238 HE2 0.04 0.09 0.02 -0.04 2.99 3.10 3kinA1 LYS 238 HE3 0.04 -0.02 0.01 -0.04 2.99 2.98 3kinA1 VAL 239 H 0.01 0.04 0.07 -0.55 8.24 7.80 3kinA1 VAL 239 HA 0.00 0.20 0.38 -0.75 4.13 3.96 3kinA1 VAL 239 HB 0.01 -0.00 0.10 -0.04 2.12 2.18 3kinA1 VAL 239 HG13 0.00 0.01 0.04 -0.04 0.97 0.99 3kinA1 VAL 239 HG23 0.01 0.01 0.04 -0.04 0.95 0.97