============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 39 rings ring int. center anis. iso. PHE 4 1.000 -6.809 65.573 36.265 -99.200 -91.000 PHE 21 1.000 -8.085 78.205 5.058 -99.200 -91.000 TRP 27 1.040 -13.551 72.777 3.292 -99.200 -91.000 TRP6 27 1.020 -11.501 73.675 4.046 -99.200 -91.000 TYR 31 0.840 -10.581 64.141 10.471 -99.200 -91.000 PHE 39 1.000 0.843 65.377 27.659 -99.200 -91.000 PHE 61 1.000 -18.212 71.133 14.593 -99.200 -91.000 HIS 67 0.900 -19.959 61.672 22.861 -99.200 -91.000 PHE 91 1.000 -13.428 75.761 8.883 -99.200 -91.000 TYR 94 0.840 -1.815 69.507 5.288 -99.200 -91.000 HIS 95 0.900 0.047 76.405 -1.265 -99.200 -91.000 PHE 99 1.000 -3.110 75.270 10.925 -99.200 -91.000 PHE 101 1.000 -5.217 78.137 14.278 -99.200 -91.000 HIS 115 0.900 -14.972 77.635 33.291 -99.200 -91.000 HIS 126 0.900 4.271 64.747 35.042 -99.200 -91.000 PHE 127 1.000 -2.297 70.867 35.427 -99.200 -91.000 HIS 128 0.900 2.751 68.575 29.008 -99.200 -91.000 PHE 134 1.000 -6.323 80.737 24.125 -99.200 -91.000 PHE 136 1.000 -6.793 87.864 34.316 -99.200 -91.000 HIS 137 0.900 -11.338 85.657 32.008 -99.200 -91.000 PHE 157 1.000 6.001 75.916 29.699 -99.200 -91.000 HIS 174 0.900 10.373 84.186 31.292 -99.200 -91.000 PHE 175 1.000 2.645 80.619 37.697 -99.200 -91.000 TYR 183 0.840 11.373 74.697 28.930 -99.200 -91.000 HIS 195 0.900 22.245 81.750 30.229 -99.200 -91.000 PHE 205 1.000 15.801 76.938 29.737 -99.200 -91.000 TYR 224 0.840 16.978 62.833 30.703 -99.200 -91.000 TYR 225 0.840 20.590 68.374 26.694 -99.200 -91.000 PHE 231 1.000 19.372 59.720 27.496 -99.200 -91.000 HIS 232 0.900 22.779 64.539 22.749 -99.200 -91.000 TYR 236 0.840 13.139 55.450 15.709 -99.200 -91.000 PHE 250 1.000 9.859 63.415 22.254 -99.200 -91.000 TRP 254 1.040 9.799 62.431 29.241 -99.200 -91.000 TRP6 254 1.020 11.943 61.458 29.045 -99.200 -91.000 PHE 262 1.000 8.816 52.168 29.360 -99.200 -91.000 HIS 265 0.900 20.295 56.485 28.646 -99.200 -91.000 TYR 270 0.840 9.116 51.877 24.504 -99.200 -91.000 PHE 295 1.000 8.810 53.550 13.872 -99.200 -91.000 HIS 299 0.900 12.308 51.589 12.206 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3k9eA1 SER -1 HA 0.07 -0.07 0.22 -0.75 4.49 3.95 3k9eA1 SER -1 HB2 0.03 -0.04 0.09 -0.04 3.95 4.00 3k9eA1 SER -1 HB3 0.02 -0.02 0.17 -0.04 3.93 4.06 3k9eA1 LYS 3 H 0.11 0.20 0.28 -0.55 8.42 8.45 3k9eA1 LYS 3 HA 0.02 0.32 0.93 -0.75 4.32 4.83 3k9eA1 LYS 3 HB2 0.08 0.04 -0.09 -0.04 1.87 1.85 3k9eA1 LYS 3 HB3 0.20 -0.04 -0.05 -0.04 1.79 1.85 3k9eA1 LYS 3 HG2 -0.17 -0.02 -0.29 -0.04 1.46 0.95 3k9eA1 LYS 3 HG3 -0.06 -0.01 -0.34 -0.04 1.46 1.00 3k9eA1 LYS 3 HD2 0.06 0.01 -0.11 -0.04 1.69 1.61 3k9eA1 LYS 3 HD3 0.25 -0.03 -0.18 -0.04 1.68 1.68 3k9eA1 LYS 3 HE2 -0.34 -0.05 -0.28 -0.04 2.99 2.28 3k9eA1 LYS 3 HE3 -0.10 0.03 -0.10 -0.04 2.99 2.78 3k9eA1 VAL 4 H -0.04 0.69 0.35 -0.55 8.24 8.69 3k9eA1 VAL 4 HA 0.18 0.24 1.02 -0.75 4.13 4.82 3k9eA1 VAL 4 HB -0.07 0.06 0.14 -0.04 2.12 2.21 3k9eA1 VAL 4 HG13 0.06 -0.03 -0.18 -0.04 0.97 0.78 3k9eA1 VAL 4 HG23 -0.05 0.01 -0.11 -0.04 0.95 0.75 3k9eA1 PHE 5 H 0.34 0.64 0.47 -0.55 8.34 9.24 3k9eA1 PHE 5 HA 0.07 0.29 1.08 -0.75 4.62 5.31 3k9eA1 PHE 5 HB2 0.35 0.04 0.05 -0.04 3.15 3.55 3k9eA1 PHE 5 HB3 0.28 -0.00 -0.07 -0.04 3.06 3.23 3k9eA1 PHE 5 HD2 0.14 0.03 -0.30 -0.04 7.28 7.11 3k9eA1 PHE 5 HE2 0.08 -0.03 -0.14 -0.04 7.38 7.25 3k9eA1 PHE 5 HZ 0.06 -0.02 -0.05 -0.04 7.32 7.27 3k9eA1 THR 6 H 0.15 0.40 0.39 -0.55 8.28 8.66 3k9eA1 THR 6 HA -0.50 0.31 0.87 -0.75 4.39 4.31 3k9eA1 THR 6 HB 0.14 0.02 -0.02 -0.04 4.32 4.41 3k9eA1 THR 6 HG23 0.11 0.04 -0.16 -0.04 1.22 1.17 3k9eA1 ILE 7 H -0.11 0.37 0.31 -0.55 8.25 8.27 3k9eA1 ILE 7 HA 0.09 0.13 0.83 -0.75 4.18 4.47 3k9eA1 ILE 7 HB 0.33 0.06 -0.22 -0.04 1.89 2.01 3k9eA1 ILE 7 HG12 0.06 -0.06 -0.08 -0.04 1.49 1.37 3k9eA1 ILE 7 HG13 0.11 0.26 0.17 -0.04 1.21 1.71 3k9eA1 ILE 7 HG23 0.11 0.00 -0.11 -0.04 0.93 0.89 3k9eA1 ILE 7 HD13 0.12 -0.03 -0.22 -0.04 0.88 0.71 3k9eA1 GLY 8 H 0.04 0.59 0.35 -0.55 8.43 8.87 3k9eA1 GLY 8 HA2 -0.01 0.04 0.32 -0.51 4.01 3.85 3k9eA1 GLY 8 HA3 0.02 0.13 1.03 -0.51 4.01 4.68 3k9eA1 GLU 9 H 0.07 0.10 0.16 -0.55 8.60 8.38 3k9eA1 GLU 9 HA 0.08 0.08 0.61 -0.75 4.29 4.31 3k9eA1 GLU 9 HB2 0.08 0.00 -0.02 -0.04 2.09 2.12 3k9eA1 GLU 9 HB3 0.23 0.08 0.09 -0.04 1.99 2.35 3k9eA1 GLU 9 HG2 0.05 -0.08 0.02 -0.04 2.34 2.28 3k9eA1 GLU 9 HG3 0.02 0.00 -0.07 -0.04 2.34 2.25 3k9eA1 ILE 10 H 0.05 0.25 0.33 -0.55 8.25 8.32 3k9eA1 ILE 10 HA 0.04 0.27 0.92 -0.75 4.18 4.65 3k9eA1 ILE 10 HB 0.03 -0.03 0.10 -0.04 1.89 1.95 3k9eA1 ILE 10 HG12 0.04 0.05 -0.05 -0.04 1.49 1.50 3k9eA1 ILE 10 HG13 0.04 0.03 -0.34 -0.04 1.21 0.90 3k9eA1 ILE 10 HG23 0.03 0.01 -0.09 -0.04 0.93 0.83 3k9eA1 ILE 10 HD13 0.04 -0.00 -0.19 -0.04 0.88 0.69 3k9eA1 LEU 11 H 0.03 0.64 0.13 -0.55 8.37 8.62 3k9eA1 LEU 11 HA 0.02 0.12 0.58 -0.75 4.35 4.31 3k9eA1 LEU 11 HB2 0.01 0.08 -0.36 -0.04 1.64 1.33 3k9eA1 LEU 11 HB3 0.02 -0.04 -0.26 -0.04 1.64 1.32 3k9eA1 LEU 11 HG 0.03 -0.05 -0.52 -0.04 1.64 1.07 3k9eA1 LEU 11 HD13 0.07 0.04 -0.35 -0.04 0.93 0.65 3k9eA1 LEU 11 HD23 0.01 -0.04 -0.37 -0.04 0.89 0.45 3k9eA1 VAL 12 H -0.08 0.49 0.27 -0.55 8.24 8.37 3k9eA1 VAL 12 HA -0.08 0.34 0.99 -0.75 4.13 4.62 3k9eA1 VAL 12 HB -0.42 -0.03 0.01 -0.04 2.12 1.63 3k9eA1 VAL 12 HG13 -0.17 -0.03 -0.09 -0.04 0.97 0.64 3k9eA1 VAL 12 HG23 -0.80 0.02 0.00 -0.04 0.95 0.13 3k9eA1 GLU 13 H -0.03 0.65 0.34 -0.55 8.60 9.01 3k9eA1 GLU 13 HA -0.06 0.25 1.15 -0.75 4.29 4.88 3k9eA1 GLU 13 HB2 0.10 -0.07 -0.04 -0.04 2.09 2.04 3k9eA1 GLU 13 HB3 0.16 0.00 0.11 -0.04 1.99 2.22 3k9eA1 GLU 13 HG2 0.14 0.09 0.00 -0.04 2.34 2.54 3k9eA1 GLU 13 HG3 0.17 0.00 0.03 -0.04 2.34 2.50 3k9eA1 ILE 14 H -0.19 0.77 0.38 -0.55 8.25 8.66 3k9eA1 ILE 14 HA -0.07 0.26 0.77 -0.75 4.18 4.39 3k9eA1 ILE 14 HB -0.91 -0.04 0.13 -0.04 1.89 1.02 3k9eA1 ILE 14 HG12 -0.64 -0.09 -0.28 -0.04 1.49 0.44 3k9eA1 ILE 14 HG13 -1.13 -0.02 -0.12 -0.04 1.21 -0.10 3k9eA1 ILE 14 HG23 0.04 0.02 -0.07 -0.04 0.93 0.88 3k9eA1 ILE 14 HD13 -0.37 0.01 -0.17 -0.04 0.88 0.31 3k9eA1 ALA 16 HA -1.24 -0.07 0.36 -0.75 4.34 2.63 3k9eA1 ALA 16 HB3 -0.51 -0.03 0.20 -0.04 1.41 1.03 3k9eA1 SER 17 H -0.51 0.33 0.29 -0.55 8.46 8.03 3k9eA1 SER 17 HA -0.11 0.12 0.60 -0.75 4.49 4.35 3k9eA1 SER 17 HB2 -0.19 -0.04 0.08 -0.04 3.95 3.76 3k9eA1 SER 17 HB3 -0.09 -0.03 0.04 -0.04 3.93 3.81 3k9eA1 LYS 18 H -0.28 0.11 0.01 -0.55 8.42 7.71 3k9eA1 LYS 18 HA -0.13 0.21 0.99 -0.75 4.32 4.63 3k9eA1 LYS 18 HB2 -0.17 -0.06 0.03 -0.04 1.87 1.63 3k9eA1 LYS 18 HB3 -0.12 0.12 -0.01 -0.04 1.79 1.74 3k9eA1 LYS 18 HG2 -0.09 0.06 -0.03 -0.04 1.46 1.36 3k9eA1 LYS 18 HG3 -0.12 -0.08 -0.31 -0.04 1.46 0.91 3k9eA1 LYS 18 HD2 -0.10 -0.03 -0.02 -0.04 1.69 1.49 3k9eA1 LYS 18 HD3 -0.08 0.03 -0.02 -0.04 1.68 1.57 3k9eA1 LYS 18 HE2 -0.06 0.02 -0.02 -0.04 2.99 2.89 3k9eA1 LYS 18 HE3 -0.07 -0.02 -0.04 -0.04 2.99 2.83 3k9eA1 ILE 19 H -0.11 0.14 0.13 -0.55 8.25 7.85 3k9eA1 ILE 19 HA -0.10 0.05 0.41 -0.75 4.18 3.78 3k9eA1 ILE 19 HB -0.08 -0.04 0.05 -0.04 1.89 1.79 3k9eA1 ILE 19 HG12 -0.12 -0.03 0.07 -0.04 1.49 1.36 3k9eA1 ILE 19 HG13 -0.09 0.04 0.02 -0.04 1.21 1.14 3k9eA1 ILE 19 HG23 -0.03 0.01 -0.21 -0.04 0.93 0.65 3k9eA1 ILE 19 HD13 -0.16 0.03 -0.05 -0.04 0.88 0.65 3k9eA1 GLY 20 H -0.25 0.56 0.18 -0.55 8.43 8.37 3k9eA1 GLY 20 HA2 -0.56 0.01 0.38 -0.51 4.01 3.32 3k9eA1 GLY 20 HA3 -0.18 0.02 0.46 -0.51 4.01 3.80 3k9eA1 GLN 21 H -0.24 0.30 -0.43 -0.55 8.47 7.55 3k9eA1 GLN 21 HA -0.18 0.05 0.43 -0.75 4.36 3.90 3k9eA1 GLN 21 HB2 -0.27 -0.02 0.09 -0.04 2.15 1.91 3k9eA1 GLN 21 HB3 -0.40 0.00 0.17 -0.04 2.02 1.75 3k9eA1 GLN 21 HG2 -0.31 0.21 -0.12 -0.04 2.40 2.14 3k9eA1 GLN 21 HG3 -0.23 -0.04 0.05 -0.04 2.39 2.13 3k9eA1 GLN 21 HE21 -1.37 0.25 0.04 -0.04 6.97 5.84 3k9eA1 GLN 21 HE22 -0.67 0.12 -0.04 -0.04 7.69 7.06 3k9eA1 PRO 22 HA -0.19 0.13 0.57 -0.51 4.44 4.44 3k9eA1 PRO 22 HB2 0.03 -0.22 0.04 -0.04 2.28 2.08 3k9eA1 PRO 22 HB3 -0.03 0.09 0.07 -0.04 2.02 2.10 3k9eA1 PRO 22 HG2 0.01 -0.01 -0.05 -0.04 2.03 1.94 3k9eA1 PRO 22 HG3 -0.01 0.04 0.00 -0.04 2.03 2.02 3k9eA1 PRO 22 HD2 -0.09 0.06 0.19 -0.04 3.68 3.80 3k9eA1 PRO 22 HD3 -0.09 0.28 0.24 -0.04 3.65 4.04 3k9eA1 PHE 23 H 0.09 0.10 0.13 -0.55 8.34 8.11 3k9eA1 PHE 23 HA 0.28 0.22 0.65 -0.75 4.62 5.01 3k9eA1 PHE 23 HB2 0.03 -0.04 0.05 -0.04 3.15 3.15 3k9eA1 PHE 23 HB3 -0.02 -0.00 0.01 -0.04 3.06 3.00 3k9eA1 PHE 23 HD2 0.12 -0.00 -0.07 -0.04 7.28 7.30 3k9eA1 PHE 23 HE2 0.20 -0.03 -0.33 -0.04 7.38 7.18 3k9eA1 PHE 23 HZ 0.00 0.22 -0.28 -0.04 7.32 7.22 3k9eA1 ASP 24 H 0.14 0.01 -0.10 -0.55 8.40 7.90 3k9eA1 ASP 24 HA 0.08 0.26 0.85 -0.75 4.63 5.07 3k9eA1 ASP 24 HB2 0.05 0.02 0.17 -0.04 2.71 2.90 3k9eA1 ASP 24 HB3 0.07 -0.02 0.00 -0.04 2.70 2.71 3k9eA1 GLN 25 H 0.13 0.36 -0.46 -0.55 8.47 7.95 3k9eA1 GLN 25 HA 0.05 0.16 0.71 -0.75 4.36 4.53 3k9eA1 GLN 25 HB2 0.04 0.02 -0.10 -0.04 2.15 2.06 3k9eA1 GLN 25 HB3 0.03 0.07 0.00 -0.04 2.02 2.08 3k9eA1 GLN 25 HG2 0.04 -0.12 -0.64 -0.04 2.40 1.63 3k9eA1 GLN 25 HG3 0.02 -0.01 -0.11 -0.04 2.39 2.25 3k9eA1 GLN 25 HE21 0.01 -0.03 -0.00 -0.04 6.97 6.91 3k9eA1 GLN 25 HE22 0.01 -0.01 -0.03 -0.04 7.69 7.62 3k9eA1 PRO 26 HA 0.14 0.03 0.44 -0.51 4.44 4.53 3k9eA1 PRO 26 HB2 0.05 0.00 0.08 -0.04 2.28 2.38 3k9eA1 PRO 26 HB3 0.07 0.03 0.07 -0.04 2.02 2.14 3k9eA1 PRO 26 HG2 0.04 0.02 0.07 -0.04 2.03 2.11 3k9eA1 PRO 26 HG3 0.05 0.04 0.03 -0.04 2.03 2.11 3k9eA1 PRO 26 HD2 0.04 0.09 0.18 -0.04 3.68 3.95 3k9eA1 PRO 26 HD3 0.04 0.14 0.17 -0.04 3.65 3.97 3k9eA1 GLY 27 H 0.28 0.15 0.18 -0.55 8.43 8.49 3k9eA1 GLY 27 HA2 0.03 0.14 0.69 -0.51 4.01 4.35 3k9eA1 GLY 27 HA3 -0.00 0.07 0.31 -0.51 4.01 3.87 3k9eA1 ILE 28 H -0.18 0.17 0.19 -0.55 8.25 7.88 3k9eA1 ILE 28 HA 0.11 0.18 0.95 -0.75 4.18 4.66 3k9eA1 ILE 28 HB -0.09 -0.04 0.13 -0.04 1.89 1.84 3k9eA1 ILE 28 HG12 0.03 0.06 -0.06 -0.04 1.49 1.48 3k9eA1 ILE 28 HG13 -0.01 -0.07 -0.17 -0.04 1.21 0.92 3k9eA1 ILE 28 HG23 0.01 0.01 -0.07 -0.04 0.93 0.85 3k9eA1 ILE 28 HD13 -0.01 0.01 -0.02 -0.04 0.88 0.82 3k9eA1 TRP 29 H 0.29 0.24 0.19 -0.55 7.97 8.14 3k9eA1 TRP 29 HA 0.06 0.15 0.90 -0.75 4.62 4.98 3k9eA1 TRP 29 HB2 0.09 -0.03 -0.03 -0.04 3.23 3.22 3k9eA1 TRP 29 HB3 0.09 0.05 -0.02 -0.04 3.23 3.30 3k9eA1 TRP 29 HD1 0.09 0.03 -0.34 -0.04 7.22 6.96 3k9eA1 TRP 29 HE1 0.08 -0.01 -0.14 -0.04 10.20 10.09 3k9eA1 TRP 29 HE3 0.17 -0.01 -0.51 -0.04 7.59 7.20 3k9eA1 TRP 29 HZ2 0.14 0.11 -0.04 -0.04 7.44 7.61 3k9eA1 TRP 29 HZ3 0.28 0.18 -0.09 -0.04 7.13 7.46 3k9eA1 TRP 29 HH2 0.19 -0.04 -0.20 -0.04 7.19 7.09 3k9eA1 ASN 30 H 0.24 0.28 0.16 -0.55 8.53 8.66 3k9eA1 ASN 30 HA 0.08 0.16 0.89 -0.75 4.76 5.13 3k9eA1 ASN 30 HB2 0.23 0.06 0.07 -0.04 2.88 3.19 3k9eA1 ASN 30 HB3 0.19 0.03 0.01 -0.04 2.79 2.98 3k9eA1 ASN 30 HD21 0.01 -0.01 -0.03 -0.04 7.03 6.96 3k9eA1 ASN 30 HD22 0.07 0.09 -0.03 -0.04 7.74 7.83 3k9eA1 GLY 31 H -0.15 0.26 0.20 -0.55 8.43 8.19 3k9eA1 GLY 31 HA2 -0.98 0.10 0.14 -0.51 4.01 2.77 3k9eA1 GLY 31 HA3 -0.29 0.14 0.80 -0.51 4.01 4.16 3k9eA1 PRO 32 HA -0.35 0.26 0.41 -0.51 4.44 4.24 3k9eA1 PRO 32 HB2 -0.44 -0.00 -0.05 -0.04 2.28 1.74 3k9eA1 PRO 32 HB3 -0.83 -0.02 0.00 -0.04 2.02 1.14 3k9eA1 PRO 32 HG2 -0.12 0.06 0.01 -0.04 2.03 1.94 3k9eA1 PRO 32 HG3 -0.01 -0.06 0.01 -0.04 2.03 1.92 3k9eA1 PRO 32 HD2 -0.05 0.13 0.36 -0.04 3.68 4.07 3k9eA1 PRO 32 HD3 0.01 0.04 0.15 -0.04 3.65 3.81 3k9eA1 TYR 33 H -0.10 0.36 0.35 -0.55 8.29 8.36 3k9eA1 TYR 33 HA -0.02 0.23 0.90 -0.75 4.56 4.91 3k9eA1 TYR 33 HB2 -0.01 -0.08 0.17 -0.04 3.06 3.11 3k9eA1 TYR 33 HB3 0.00 0.12 0.06 -0.04 2.98 3.12 3k9eA1 TYR 33 HD2 0.01 0.04 0.01 -0.04 7.15 7.17 3k9eA1 TYR 33 HE2 0.03 0.02 -0.13 -0.04 6.85 6.73 3k9eA1 PRO 34 HA 0.02 0.02 0.46 -0.51 4.44 4.43 3k9eA1 PRO 34 HB2 0.05 0.05 -0.01 -0.04 2.28 2.33 3k9eA1 PRO 34 HB3 0.04 -0.00 0.05 -0.04 2.02 2.06 3k9eA1 PRO 34 HG2 0.06 0.09 0.04 -0.04 2.03 2.18 3k9eA1 PRO 34 HG3 0.04 0.00 -0.09 -0.04 2.03 1.94 3k9eA1 PRO 34 HD2 0.14 0.16 0.18 -0.04 3.68 4.11 3k9eA1 PRO 34 HD3 0.11 0.18 0.21 -0.04 3.65 4.11 3k9eA1 SER 35 H 0.03 0.47 0.42 -0.55 8.46 8.83 3k9eA1 SER 35 HA 0.05 0.13 0.54 -0.75 4.49 4.46 3k9eA1 SER 35 HB2 0.07 0.15 -0.38 -0.04 3.95 3.76 3k9eA1 SER 35 HB3 0.05 -0.05 -0.35 -0.04 3.93 3.54 3k9eA1 GLY 36 H 0.06 0.13 -0.04 -0.55 8.43 8.03 3k9eA1 GLY 36 HA2 0.03 -0.03 0.31 -0.51 4.01 3.81 3k9eA1 GLY 36 HA3 0.04 0.28 0.79 -0.51 4.01 4.61 3k9eA1 ALA 37 H 0.03 0.14 0.11 -0.55 8.40 8.13 3k9eA1 ALA 37 HA 0.07 0.05 0.34 -0.75 4.34 4.05 3k9eA1 ALA 37 HB3 0.04 0.03 0.10 -0.04 1.41 1.53 3k9eA1 PRO 38 HA 0.11 0.08 0.39 -0.51 4.44 4.51 3k9eA1 PRO 38 HB2 0.06 0.06 -0.29 -0.04 2.28 2.08 3k9eA1 PRO 38 HB3 0.04 0.07 -0.13 -0.04 2.02 1.97 3k9eA1 PRO 38 HG2 0.04 -0.12 -0.01 -0.04 2.03 1.89 3k9eA1 PRO 38 HG3 0.02 0.06 0.08 -0.04 2.03 2.15 3k9eA1 PRO 38 HD2 0.05 0.32 -0.16 -0.04 3.68 3.86 3k9eA1 PRO 38 HD3 0.04 -0.02 0.09 -0.04 3.65 3.72 3k9eA1 ALA 39 H 0.07 0.27 -0.29 -0.55 8.40 7.90 3k9eA1 ALA 39 HA 0.07 0.03 0.28 -0.75 4.34 3.96 3k9eA1 ALA 39 HB3 0.05 0.03 -0.07 -0.04 1.41 1.38 3k9eA1 ILE 40 H 0.08 0.49 -0.28 -0.55 8.25 7.99 3k9eA1 ILE 40 HA 0.04 0.08 0.28 -0.75 4.18 3.82 3k9eA1 ILE 40 HB 0.09 -0.01 0.02 -0.04 1.89 1.94 3k9eA1 ILE 40 HG12 0.05 0.06 -0.15 -0.04 1.49 1.41 3k9eA1 ILE 40 HG13 0.06 0.09 -0.24 -0.04 1.21 1.08 3k9eA1 ILE 40 HG23 0.05 0.00 -0.13 -0.04 0.93 0.80 3k9eA1 ILE 40 HD13 0.06 -0.01 -0.13 -0.04 0.88 0.76 3k9eA1 PHE 41 H 0.21 0.56 -0.17 -0.55 8.34 8.39 3k9eA1 PHE 41 HA -0.03 0.10 0.27 -0.75 4.62 4.21 3k9eA1 PHE 41 HB2 -0.01 -0.06 0.08 -0.04 3.15 3.12 3k9eA1 PHE 41 HB3 -0.00 0.08 0.16 -0.04 3.06 3.26 3k9eA1 PHE 41 HD2 -0.11 0.04 -0.12 -0.04 7.28 7.05 3k9eA1 PHE 41 HE2 -0.22 0.04 -0.39 -0.04 7.38 6.77 3k9eA1 PHE 41 HZ -0.29 0.02 -0.16 -0.04 7.32 6.85 3k9eA1 ILE 42 H 0.19 0.66 -0.16 -0.55 8.25 8.39 3k9eA1 ILE 42 HA -0.22 0.04 0.29 -0.75 4.18 3.53 3k9eA1 ILE 42 HB 0.13 0.07 0.00 -0.04 1.89 2.05 3k9eA1 ILE 42 HG12 -0.03 -0.00 -0.25 -0.04 1.49 1.16 3k9eA1 ILE 42 HG13 -0.08 -0.03 -0.10 -0.04 1.21 0.95 3k9eA1 ILE 42 HG23 0.01 0.01 -0.22 -0.04 0.93 0.70 3k9eA1 ILE 42 HD13 0.01 0.00 -0.10 -0.04 0.88 0.75 3k9eA1 ASP 43 H -0.02 0.54 -0.35 -0.55 8.40 8.01 3k9eA1 ASP 43 HA -0.05 0.02 0.35 -0.75 4.63 4.19 3k9eA1 ASP 43 HB2 -0.01 0.08 0.03 -0.04 2.71 2.77 3k9eA1 ASP 43 HB3 -0.03 0.07 0.01 -0.04 2.70 2.71 3k9eA1 GLN 44 H -0.12 0.50 -0.23 -0.55 8.47 8.07 3k9eA1 GLN 44 HA -0.10 0.01 0.33 -0.75 4.36 3.85 3k9eA1 GLN 44 HB2 -0.09 -0.01 0.07 -0.04 2.15 2.09 3k9eA1 GLN 44 HB3 -0.23 0.12 0.08 -0.04 2.02 1.95 3k9eA1 GLN 44 HG2 -0.08 0.00 0.05 -0.04 2.40 2.34 3k9eA1 GLN 44 HG3 -0.15 -0.00 -0.27 -0.04 2.39 1.92 3k9eA1 GLN 44 HE21 -0.07 0.68 0.18 -0.04 6.97 7.72 3k9eA1 GLN 44 HE22 -0.11 -0.05 0.07 -0.04 7.69 7.56 3k9eA1 VAL 45 H -0.32 0.31 -0.38 -0.55 8.24 7.30 3k9eA1 VAL 45 HA -0.27 0.05 0.39 -0.75 4.13 3.55 3k9eA1 VAL 45 HB -0.28 0.12 0.11 -0.04 2.12 2.03 3k9eA1 VAL 45 HG13 -0.20 0.02 -0.19 -0.04 0.97 0.56 3k9eA1 VAL 45 HG23 -0.72 0.05 -0.01 -0.04 0.95 0.23 3k9eA1 THR 46 H -0.14 0.51 -0.07 -0.55 8.28 8.03 3k9eA1 THR 46 HA -0.10 0.21 0.40 -0.75 4.39 4.14 3k9eA1 THR 46 HB -0.09 -0.07 -0.02 -0.04 4.32 4.10 3k9eA1 THR 46 HG23 -0.06 0.01 -0.05 -0.04 1.22 1.08 3k9eA1 ARG 47 H -0.09 0.49 -0.29 -0.55 8.46 8.01 3k9eA1 ARG 47 HA -0.05 0.06 0.36 -0.75 4.34 3.96 3k9eA1 ARG 47 HB2 -0.07 0.11 0.01 -0.04 1.90 1.90 3k9eA1 ARG 47 HB3 -0.05 -0.12 -0.06 -0.04 1.80 1.54 3k9eA1 ARG 47 HG2 -0.04 -0.01 -0.02 -0.04 1.67 1.55 3k9eA1 ARG 47 HG3 -0.06 0.37 -0.01 -0.04 1.67 1.94 3k9eA1 ARG 47 HD2 -0.03 -0.05 -0.14 -0.04 3.22 2.95 3k9eA1 ARG 47 HD3 -0.04 -0.05 -0.27 -0.04 3.22 2.82 3k9eA1 LEU 48 H -0.11 0.41 -0.59 -0.55 8.37 7.53 3k9eA1 LEU 48 HA -0.06 -0.08 0.73 -0.75 4.35 4.19 3k9eA1 LEU 48 HB2 -0.15 0.15 0.07 -0.04 1.64 1.67 3k9eA1 LEU 48 HB3 -0.14 -0.11 0.11 -0.04 1.64 1.46 3k9eA1 LEU 48 HG -0.11 0.32 -0.00 -0.04 1.64 1.80 3k9eA1 LEU 48 HD13 -0.15 -0.04 -0.06 -0.04 0.93 0.65 3k9eA1 LEU 48 HD23 -0.04 -0.04 -0.12 -0.04 0.89 0.64 3k9eA1 GLY 49 H -0.07 0.57 -0.33 -0.55 8.43 8.06 3k9eA1 GLY 49 HA2 -0.05 0.04 0.29 -0.51 4.01 3.78 3k9eA1 GLY 49 HA3 -0.05 -0.01 0.48 -0.51 4.01 3.91 3k9eA1 VAL 50 H -0.10 0.33 -0.02 -0.55 8.24 7.89 3k9eA1 VAL 50 HA -0.08 0.21 0.90 -0.75 4.13 4.41 3k9eA1 VAL 50 HB -0.14 -0.05 -0.02 -0.04 2.12 1.87 3k9eA1 VAL 50 HG13 -0.09 0.04 -0.05 -0.04 0.97 0.83 3k9eA1 VAL 50 HG23 -0.15 -0.02 -0.13 -0.04 0.95 0.61 3k9eA1 PRO 51 HA -0.07 0.05 0.50 -0.51 4.44 4.41 3k9eA1 PRO 51 HB2 -0.04 -0.04 0.05 -0.04 2.28 2.21 3k9eA1 PRO 51 HB3 -0.03 -0.01 0.14 -0.04 2.02 2.07 3k9eA1 PRO 51 HG2 -0.02 0.21 0.32 -0.04 2.03 2.49 3k9eA1 PRO 51 HG3 -0.01 0.02 0.13 -0.04 2.03 2.12 3k9eA1 PRO 51 HD2 -0.05 0.10 0.30 -0.04 3.68 3.99 3k9eA1 PRO 51 HD3 -0.04 0.14 0.23 -0.04 3.65 3.94 3k9eA1 CYS 52 H -0.13 0.23 0.33 -0.55 8.50 8.39 3k9eA1 CYS 52 HA -0.25 0.11 0.72 -0.75 4.58 4.40 3k9eA1 CYS 52 HB2 -0.17 0.01 0.18 -0.04 2.97 2.95 3k9eA1 CYS 52 HB3 -0.14 0.07 -0.12 -0.04 2.97 2.74 3k9eA1 GLY 53 H -0.61 0.68 0.52 -0.55 8.43 8.47 3k9eA1 GLY 53 HA2 -0.27 0.13 0.83 -0.51 4.01 4.19 3k9eA1 GLY 53 HA3 -1.00 -0.01 0.40 -0.51 4.01 2.89 3k9eA1 ILE 54 H 0.09 0.39 0.26 -0.55 8.25 8.45 3k9eA1 ILE 54 HA 0.23 0.22 0.79 -0.75 4.18 4.67 3k9eA1 ILE 54 HB 0.06 0.07 -0.30 -0.04 1.89 1.68 3k9eA1 ILE 54 HG12 0.09 -0.03 -0.55 -0.04 1.49 0.96 3k9eA1 ILE 54 HG13 0.10 0.00 -0.31 -0.04 1.21 0.95 3k9eA1 ILE 54 HG23 0.05 -0.01 -0.20 -0.04 0.93 0.74 3k9eA1 ILE 54 HD13 0.07 0.00 -0.42 -0.04 0.88 0.49 3k9eA1 ILE 55 H 0.19 0.44 0.28 -0.55 8.25 8.61 3k9eA1 ILE 55 HA 0.14 0.27 0.88 -0.75 4.18 4.71 3k9eA1 ILE 55 HB 0.18 -0.05 0.21 -0.04 1.89 2.19 3k9eA1 ILE 55 HG12 0.12 0.04 0.03 -0.04 1.49 1.64 3k9eA1 ILE 55 HG13 0.26 -0.04 -0.23 -0.04 1.21 1.15 3k9eA1 ILE 55 HG23 0.08 0.02 -0.06 -0.04 0.93 0.92 3k9eA1 ILE 55 HD13 0.02 -0.01 -0.06 -0.04 0.88 0.78 3k9eA1 SER 56 H 0.06 0.54 0.21 -0.55 8.46 8.72 3k9eA1 SER 56 HA 0.01 0.08 0.65 -0.75 4.49 4.48 3k9eA1 SER 56 HB2 0.05 0.14 -0.15 -0.04 3.95 3.94 3k9eA1 SER 56 HB3 0.04 -0.06 -0.23 -0.04 3.93 3.64 3k9eA1 CYS 57 H -0.02 0.22 0.25 -0.55 8.50 8.40 3k9eA1 CYS 57 HA -0.07 0.39 1.03 -0.75 4.58 5.19 3k9eA1 CYS 57 HB2 -0.11 -0.04 -0.01 -0.04 2.97 2.78 3k9eA1 CYS 57 HB3 -0.13 0.01 -0.14 -0.04 2.97 2.67 3k9eA1 VAL 58 H -0.02 0.70 0.34 -0.55 8.24 8.72 3k9eA1 VAL 58 HA 0.01 0.04 0.87 -0.75 4.13 4.30 3k9eA1 VAL 58 HB 0.02 -0.17 0.22 -0.04 2.12 2.15 3k9eA1 VAL 58 HG13 0.02 0.02 -0.17 -0.04 0.97 0.80 3k9eA1 VAL 58 HG23 0.01 0.08 -0.14 -0.04 0.95 0.86 3k9eA1 GLY 59 H 0.02 -0.04 0.16 -0.55 8.43 8.03 3k9eA1 GLY 59 HA2 0.00 0.37 0.77 -0.51 4.01 4.64 3k9eA1 GLY 59 HA3 0.01 0.08 0.34 -0.51 4.01 3.93 3k9eA1 ASN 60 H -0.01 0.40 0.02 -0.55 8.53 8.40 3k9eA1 ASN 60 HA -0.01 0.13 0.60 -0.75 4.76 4.74 3k9eA1 ASN 60 HB2 0.00 0.00 -0.07 -0.04 2.88 2.77 3k9eA1 ASN 60 HB3 -0.01 0.07 0.19 -0.04 2.79 3.00 3k9eA1 ASN 60 HD21 -0.00 -0.00 0.04 -0.04 7.03 7.02 3k9eA1 ASN 60 HD22 -0.01 0.02 0.10 -0.04 7.74 7.82 3k9eA1 ASP 61 H -0.02 0.41 -0.19 -0.55 8.40 8.06 3k9eA1 ASP 61 HA -0.06 0.26 0.65 -0.75 4.63 4.72 3k9eA1 ASP 61 HB2 -0.19 -0.05 0.17 -0.04 2.71 2.59 3k9eA1 ASP 61 HB3 -0.09 0.21 -0.08 -0.04 2.70 2.70 3k9eA1 GLY 62 H -0.14 0.26 0.16 -0.55 8.43 8.16 3k9eA1 GLY 62 HA2 -0.03 0.12 0.39 -0.51 4.01 3.98 3k9eA1 GLY 62 HA3 -0.05 0.15 0.34 -0.51 4.01 3.95 3k9eA1 PHE 63 H -0.07 0.07 -0.21 -0.55 8.34 7.58 3k9eA1 PHE 63 HA -0.05 0.16 0.46 -0.75 4.62 4.45 3k9eA1 PHE 63 HB2 -0.03 -0.10 0.05 -0.04 3.15 3.03 3k9eA1 PHE 63 HB3 -0.03 0.09 -0.03 -0.04 3.06 3.05 3k9eA1 PHE 63 HD2 -0.04 0.03 -0.13 -0.04 7.28 7.09 3k9eA1 PHE 63 HE2 -0.05 0.06 -0.05 -0.04 7.38 7.30 3k9eA1 PHE 63 HZ -0.05 0.06 -0.06 -0.04 7.32 7.22 3k9eA1 GLY 64 H 0.06 0.09 -0.23 -0.55 8.43 7.81 3k9eA1 GLY 64 HA2 0.03 0.06 0.52 -0.51 4.01 4.11 3k9eA1 GLY 64 HA3 0.01 0.18 0.37 -0.51 4.01 4.06 3k9eA1 ASP 65 H -0.05 0.34 -0.11 -0.55 8.40 8.03 3k9eA1 ASP 65 HA -0.29 0.06 0.42 -0.75 4.63 4.07 3k9eA1 ASP 65 HB2 -0.15 0.05 0.10 -0.04 2.71 2.66 3k9eA1 ASP 65 HB3 -0.60 0.01 -0.00 -0.04 2.70 2.07 3k9eA1 ILE 66 H -0.03 0.50 -0.14 -0.55 8.25 8.03 3k9eA1 ILE 66 HA -0.03 0.05 0.39 -0.75 4.18 3.84 3k9eA1 ILE 66 HB 0.03 0.05 0.11 -0.04 1.89 2.04 3k9eA1 ILE 66 HG12 0.03 -0.01 -0.04 -0.04 1.49 1.43 3k9eA1 ILE 66 HG13 0.03 -0.02 0.06 -0.04 1.21 1.24 3k9eA1 ILE 66 HG23 0.00 0.03 -0.10 -0.04 0.93 0.83 3k9eA1 ILE 66 HD13 -0.01 -0.01 -0.05 -0.04 0.88 0.76 3k9eA1 ASN 67 H -0.02 0.25 -0.41 -0.55 8.53 7.81 3k9eA1 ASN 67 HA 0.02 0.07 0.45 -0.75 4.76 4.54 3k9eA1 ASN 67 HB2 0.01 0.11 0.12 -0.04 2.88 3.07 3k9eA1 ASN 67 HB3 0.02 -0.01 -0.06 -0.04 2.79 2.70 3k9eA1 ASN 67 HD21 -0.00 -0.03 -0.41 -0.04 7.03 6.54 3k9eA1 ASN 67 HD22 0.02 0.16 0.00 -0.04 7.74 7.88 3k9eA1 ILE 68 H -0.03 0.47 -0.01 -0.55 8.25 8.13 3k9eA1 ILE 68 HA 0.04 0.02 0.34 -0.75 4.18 3.83 3k9eA1 ILE 68 HB -0.05 0.01 0.12 -0.04 1.89 1.93 3k9eA1 ILE 68 HG12 0.03 -0.00 -0.00 -0.04 1.49 1.47 3k9eA1 ILE 68 HG13 -0.00 0.11 0.07 -0.04 1.21 1.34 3k9eA1 ILE 68 HG23 0.13 -0.00 -0.15 -0.04 0.93 0.87 3k9eA1 ILE 68 HD13 0.01 -0.02 -0.12 -0.04 0.88 0.72 3k9eA1 HIS 69 H -0.02 0.62 -0.22 -0.55 8.41 8.25 3k9eA1 HIS 69 HA 0.02 0.00 0.42 -0.75 4.63 4.32 3k9eA1 HIS 69 HB2 0.02 0.09 0.10 -0.04 3.26 3.44 3k9eA1 HIS 69 HB3 0.02 -0.03 0.00 -0.04 3.20 3.15 3k9eA1 HIS 69 HD2 0.02 -0.07 -0.15 -0.04 6.97 6.72 3k9eA1 HIS 69 HE1 0.02 -0.05 -0.04 -0.04 7.75 7.63 3k9eA1 ARG 70 H 0.09 0.47 -0.18 -0.55 8.46 8.29 3k9eA1 ARG 70 HA 0.06 0.02 0.38 -0.75 4.34 4.04 3k9eA1 ARG 70 HB2 0.05 0.02 0.14 -0.04 1.90 2.07 3k9eA1 ARG 70 HB3 0.04 0.05 0.21 -0.04 1.80 2.07 3k9eA1 ARG 70 HG2 0.04 -0.04 -0.07 -0.04 1.67 1.56 3k9eA1 ARG 70 HG3 0.03 0.01 -0.39 -0.04 1.67 1.27 3k9eA1 ARG 70 HD2 0.03 -0.00 -0.03 -0.04 3.22 3.17 3k9eA1 ARG 70 HD3 0.04 -0.02 0.01 -0.04 3.22 3.21 3k9eA1 LEU 71 H 0.04 0.54 -0.11 -0.55 8.37 8.30 3k9eA1 LEU 71 HA 0.01 0.05 0.33 -0.75 4.35 3.99 3k9eA1 LEU 71 HB2 0.03 0.06 0.05 -0.04 1.64 1.74 3k9eA1 LEU 71 HB3 0.01 -0.05 -0.13 -0.04 1.64 1.43 3k9eA1 LEU 71 HG 0.03 0.07 -0.00 -0.04 1.64 1.70 3k9eA1 LEU 71 HD13 0.03 -0.03 -0.16 -0.04 0.93 0.73 3k9eA1 LEU 71 HD23 0.01 0.00 -0.11 -0.04 0.89 0.75 3k9eA1 ALA 72 H 0.05 0.61 -0.11 -0.55 8.40 8.40 3k9eA1 ALA 72 HA 0.01 0.18 0.43 -0.75 4.34 4.21 3k9eA1 ALA 72 HB3 0.04 -0.02 0.11 -0.04 1.41 1.49 3k9eA1 ALA 73 H 0.03 0.69 -0.10 -0.55 8.40 8.47 3k9eA1 ALA 73 HA -0.00 -0.02 0.39 -0.75 4.34 3.96 3k9eA1 ALA 73 HB3 0.01 -0.01 0.09 -0.04 1.41 1.46 3k9eA1 ASP 74 H 0.00 0.34 -0.46 -0.55 8.40 7.73 3k9eA1 ASP 74 HA -0.01 0.08 0.63 -0.75 4.63 4.57 3k9eA1 ASP 74 HB2 -0.01 0.04 0.11 -0.04 2.71 2.80 3k9eA1 ASP 74 HB3 -0.03 -0.04 0.07 -0.04 2.70 2.67 3k9eA1 GLY 75 H -0.01 0.45 -0.40 -0.55 8.43 7.92 3k9eA1 GLY 75 HA2 -0.02 -0.03 0.27 -0.51 4.01 3.72 3k9eA1 GLY 75 HA3 -0.03 0.15 0.72 -0.51 4.01 4.33 3k9eA1 VAL 76 H -0.02 0.45 -0.02 -0.55 8.24 8.09 3k9eA1 VAL 76 HA -0.07 0.14 0.46 -0.75 4.13 3.91 3k9eA1 VAL 76 HB -0.01 -0.11 -0.26 -0.04 2.12 1.70 3k9eA1 VAL 76 HG13 -0.05 -0.01 -0.39 -0.04 0.97 0.48 3k9eA1 VAL 76 HG23 -0.04 0.02 -0.16 -0.04 0.95 0.72 3k9eA1 ASP 77 H -0.11 0.81 0.44 -0.55 8.40 8.99 3k9eA1 ASP 77 HA -0.01 0.04 0.63 -0.75 4.63 4.53 3k9eA1 ASP 77 HB2 -0.06 0.11 0.19 -0.04 2.71 2.91 3k9eA1 ASP 77 HB3 -0.17 0.00 0.34 -0.04 2.70 2.83 3k9eA1 ILE 78 H 0.03 0.25 0.19 -0.55 8.25 8.16 3k9eA1 ILE 78 HA 0.06 0.21 0.91 -0.75 4.18 4.59 3k9eA1 ILE 78 HB 0.05 -0.05 0.17 -0.04 1.89 2.03 3k9eA1 ILE 78 HG12 0.05 0.03 0.03 -0.04 1.49 1.56 3k9eA1 ILE 78 HG13 0.03 0.11 0.12 -0.04 1.21 1.43 3k9eA1 ILE 78 HG23 0.03 0.07 -0.18 -0.04 0.93 0.82 3k9eA1 ILE 78 HD13 0.05 -0.01 -0.16 -0.04 0.88 0.72 3k9eA1 ARG 79 H 0.08 0.13 -0.15 -0.55 8.46 7.97 3k9eA1 ARG 79 HA 0.06 0.08 0.39 -0.75 4.34 4.12 3k9eA1 ARG 79 HB2 0.12 0.02 0.01 -0.04 1.90 2.01 3k9eA1 ARG 79 HB3 0.07 0.01 0.03 -0.04 1.80 1.87 3k9eA1 ARG 79 HG2 0.05 0.01 0.04 -0.04 1.67 1.73 3k9eA1 ARG 79 HG3 0.06 -0.05 0.06 -0.04 1.67 1.70 3k9eA1 ARG 79 HD2 0.06 -0.01 -0.01 -0.04 3.22 3.22 3k9eA1 ARG 79 HD3 0.05 0.01 0.01 -0.04 3.22 3.25 3k9eA1 GLY 80 H 0.15 0.10 -0.36 -0.55 8.43 7.78 3k9eA1 GLY 80 HA2 0.10 0.05 0.52 -0.51 4.01 4.17 3k9eA1 GLY 80 HA3 0.18 0.09 0.35 -0.51 4.01 4.11 3k9eA1 ILE 81 H 0.08 0.47 -0.35 -0.55 8.25 7.90 3k9eA1 ILE 81 HA 0.05 0.07 0.80 -0.75 4.18 4.35 3k9eA1 ILE 81 HB 0.05 0.10 0.15 -0.04 1.89 2.15 3k9eA1 ILE 81 HG12 0.05 -0.07 -0.19 -0.04 1.49 1.24 3k9eA1 ILE 81 HG13 0.07 0.03 -0.03 -0.04 1.21 1.24 3k9eA1 ILE 81 HG23 0.03 -0.04 -0.27 -0.04 0.93 0.60 3k9eA1 ILE 81 HD13 0.04 -0.02 -0.09 -0.04 0.88 0.78 3k9eA1 SER 82 H 0.01 0.62 0.44 -0.55 8.46 8.98 3k9eA1 SER 82 HA 0.04 0.12 0.70 -0.75 4.49 4.60 3k9eA1 SER 82 HB2 -0.07 -0.02 0.17 -0.04 3.95 3.99 3k9eA1 SER 82 HB3 0.07 -0.04 -0.02 -0.04 3.93 3.90 3k9eA1 VAL 83 H 0.03 0.20 0.16 -0.55 8.24 8.08 3k9eA1 VAL 83 HA 0.00 0.20 0.85 -0.75 4.13 4.43 3k9eA1 VAL 83 HB 0.02 -0.01 0.10 -0.04 2.12 2.19 3k9eA1 VAL 83 HG13 0.01 -0.01 -0.40 -0.04 0.97 0.53 3k9eA1 VAL 83 HG23 0.02 0.03 -0.16 -0.04 0.95 0.79 3k9eA1 LEU 84 H -0.00 0.81 0.29 -0.55 8.37 8.93 3k9eA1 LEU 84 HA 0.02 0.22 0.88 -0.75 4.35 4.72 3k9eA1 LEU 84 HB2 -0.01 0.04 0.08 -0.04 1.64 1.71 3k9eA1 LEU 84 HB3 0.01 -0.12 -0.01 -0.04 1.64 1.48 3k9eA1 LEU 84 HG 0.04 0.02 -0.07 -0.04 1.64 1.59 3k9eA1 LEU 84 HD13 -0.07 0.04 -0.44 -0.04 0.93 0.42 3k9eA1 LEU 84 HD23 -0.06 0.00 -0.11 -0.04 0.89 0.69 3k9eA1 PRO 85 HA 0.00 0.02 0.46 -0.51 4.44 4.41 3k9eA1 PRO 85 HB2 0.01 0.01 0.07 -0.04 2.28 2.33 3k9eA1 PRO 85 HB3 0.00 0.05 0.10 -0.04 2.02 2.13 3k9eA1 PRO 85 HG2 0.01 0.06 0.10 -0.04 2.03 2.16 3k9eA1 PRO 85 HG3 0.01 0.05 0.06 -0.04 2.03 2.11 3k9eA1 PRO 85 HD2 0.02 0.07 0.24 -0.04 3.68 3.96 3k9eA1 PRO 85 HD3 0.02 0.51 0.34 -0.04 3.65 4.48 3k9eA1 LEU 86 H 0.01 0.10 -0.17 -0.55 8.37 7.77 3k9eA1 LEU 86 HA 0.00 0.19 0.67 -0.75 4.35 4.45 3k9eA1 LEU 86 HB2 0.01 0.01 -0.01 -0.04 1.64 1.61 3k9eA1 LEU 86 HB3 0.01 0.02 0.12 -0.04 1.64 1.75 3k9eA1 LEU 86 HG 0.01 -0.08 -0.01 -0.04 1.64 1.52 3k9eA1 LEU 86 HD13 0.01 0.01 -0.00 -0.04 0.93 0.90 3k9eA1 LEU 86 HD23 0.00 0.02 -0.07 -0.04 0.89 0.80 3k9eA1 GLU 87 H 0.01 0.34 -0.37 -0.55 8.60 8.03 3k9eA1 GLU 87 HA 0.01 0.23 0.95 -0.75 4.29 4.73 3k9eA1 GLU 87 HB2 0.01 0.01 -0.06 -0.04 2.09 2.00 3k9eA1 GLU 87 HB3 0.01 -0.03 -0.08 -0.04 1.99 1.85 3k9eA1 GLU 87 HG2 0.01 -0.14 -0.27 -0.04 2.34 1.90 3k9eA1 GLU 87 HG3 0.01 0.05 -0.14 -0.04 2.34 2.22 3k9eA1 ALA 88 H 0.01 0.20 0.15 -0.55 8.40 8.22 3k9eA1 ALA 88 HA 0.00 0.08 0.72 -0.75 4.34 4.39 3k9eA1 ALA 88 HB3 0.02 0.04 0.08 -0.04 1.41 1.50 3k9eA1 THR 89 H 0.04 0.06 0.18 -0.55 8.28 8.02 3k9eA1 THR 89 HA 0.04 -0.02 0.59 -0.75 4.39 4.25 3k9eA1 THR 89 HB 0.18 -0.00 0.05 -0.04 4.32 4.51 3k9eA1 THR 89 HG23 0.07 0.13 -0.08 -0.04 1.22 1.30 3k9eA1 GLY 90 H 0.04 0.10 0.36 -0.55 8.43 8.39 3k9eA1 GLY 90 HA2 0.04 0.19 0.61 -0.51 4.01 4.34 3k9eA1 GLY 90 HA3 0.03 -0.00 0.54 -0.51 4.01 4.06 3k9eA1 SER 91 H 0.05 0.47 0.41 -0.55 8.46 8.85 3k9eA1 SER 91 HA -0.06 0.22 0.88 -0.75 4.49 4.78 3k9eA1 SER 91 HB2 -0.23 0.01 0.08 -0.04 3.95 3.77 3k9eA1 SER 91 HB3 0.00 0.03 -0.15 -0.04 3.93 3.77 3k9eA1 ALA 92 H -0.15 0.44 0.31 -0.55 8.40 8.45 3k9eA1 ALA 92 HA 0.11 0.26 0.90 -0.75 4.34 4.86 3k9eA1 ALA 92 HB3 0.26 -0.00 -0.06 -0.04 1.41 1.57 3k9eA1 PHE 93 H 0.18 0.51 0.37 -0.55 8.34 8.86 3k9eA1 PHE 93 HA 0.06 0.27 0.96 -0.75 4.62 5.16 3k9eA1 PHE 93 HB2 -0.33 -0.10 0.22 -0.04 3.15 2.89 3k9eA1 PHE 93 HB3 -0.03 0.12 0.04 -0.04 3.06 3.14 3k9eA1 PHE 93 HD2 -0.76 0.08 -0.00 -0.04 7.28 6.55 3k9eA1 PHE 93 HE2 -0.37 -0.01 -0.08 -0.04 7.38 6.88 3k9eA1 PHE 93 HZ -0.17 -0.02 -0.06 -0.04 7.32 7.02 3k9eA1 VAL 94 H 0.42 0.68 0.48 -0.55 8.24 9.27 3k9eA1 VAL 94 HA -0.01 0.34 1.21 -0.75 4.13 4.92 3k9eA1 VAL 94 HB -0.27 -0.12 -0.15 -0.04 2.12 1.53 3k9eA1 VAL 94 HG13 0.10 0.01 -0.10 -0.04 0.97 0.94 3k9eA1 VAL 94 HG23 -0.84 0.01 -0.10 -0.04 0.95 -0.02 3k9eA1 THR 95 H -0.31 0.56 0.41 -0.55 8.28 8.39 3k9eA1 THR 95 HA -0.12 0.20 0.85 -0.75 4.39 4.57 3k9eA1 THR 95 HB -0.45 0.01 -0.06 -0.04 4.32 3.79 3k9eA1 THR 95 HG23 -0.62 -0.04 -0.06 -0.04 1.22 0.47 3k9eA1 TYR 96 H 0.03 0.14 0.16 -0.55 8.29 8.08 3k9eA1 TYR 96 HA -0.11 0.27 0.92 -0.75 4.56 4.88 3k9eA1 TYR 96 HB2 -0.12 -0.06 -0.03 -0.04 3.06 2.80 3k9eA1 TYR 96 HB3 -0.07 0.06 -0.44 -0.04 2.98 2.50 3k9eA1 TYR 96 HD2 -0.08 -0.02 0.05 -0.04 7.15 7.07 3k9eA1 TYR 96 HE2 -0.03 0.02 -0.01 -0.04 6.85 6.79 3k9eA1 HIS 97 H 0.17 0.25 -0.03 -0.55 8.41 8.25 3k9eA1 HIS 97 HA -0.01 0.09 0.68 -0.75 4.63 4.64 3k9eA1 HIS 97 HB2 -0.01 0.04 0.02 -0.04 3.26 3.27 3k9eA1 HIS 97 HB3 0.00 -0.19 0.24 -0.04 3.20 3.21 3k9eA1 HIS 97 HD2 -0.04 0.02 -0.09 -0.04 6.97 6.80 3k9eA1 HIS 97 HE1 -0.03 0.01 0.03 -0.04 7.75 7.72 3k9eA1 ASN 98 H 0.16 0.12 0.09 -0.55 8.53 8.36 3k9eA1 ASN 98 HA 0.05 0.04 0.23 -0.75 4.76 4.32 3k9eA1 ASN 98 HB2 0.08 0.18 -0.21 -0.04 2.88 2.89 3k9eA1 ASN 98 HB3 0.05 0.04 0.12 -0.04 2.79 2.95 3k9eA1 ASN 98 HD21 0.03 -0.01 -0.02 -0.04 7.03 6.99 3k9eA1 ASN 98 HD22 0.04 0.04 -0.00 -0.04 7.74 7.77 3k9eA1 ARG 102 HA -0.04 -0.08 0.24 -0.75 4.34 3.70 3k9eA1 ARG 102 HB2 -0.10 0.07 0.20 -0.04 1.90 2.02 3k9eA1 ARG 102 HB3 0.01 -0.05 -0.01 -0.04 1.80 1.71 3k9eA1 ARG 102 HG2 -0.05 0.07 0.32 -0.04 1.67 1.97 3k9eA1 ARG 102 HG3 0.07 -0.28 0.72 -0.04 1.67 2.14 3k9eA1 ARG 102 HD2 0.05 -0.02 -0.05 -0.04 3.22 3.16 3k9eA1 ARG 102 HD3 0.04 0.02 -0.05 -0.04 3.22 3.19 3k9eA1 ASP 103 H -0.34 0.64 0.33 -0.55 8.40 8.48 3k9eA1 ASP 103 HA 0.11 0.12 1.00 -0.75 4.63 5.11 3k9eA1 ASP 103 HB2 -0.06 0.03 0.04 -0.04 2.71 2.68 3k9eA1 ASP 103 HB3 0.20 -0.02 -0.05 -0.04 2.70 2.79 3k9eA1 PHE 104 H 0.26 0.16 0.23 -0.55 8.34 8.43 3k9eA1 PHE 104 HA 0.12 0.49 1.22 -0.75 4.62 5.69 3k9eA1 PHE 104 HB2 -0.85 -0.09 -0.05 -0.04 3.15 2.12 3k9eA1 PHE 104 HB3 -1.10 -0.05 -0.03 -0.04 3.06 1.83 3k9eA1 PHE 104 HD2 -0.11 -0.02 -0.20 -0.04 7.28 6.91 3k9eA1 PHE 104 HE2 0.05 0.01 -0.16 -0.04 7.38 7.24 3k9eA1 PHE 104 HZ 0.03 -0.03 -0.10 -0.04 7.32 7.19 3k9eA1 ILE 105 H -0.18 0.54 0.29 -0.55 8.25 8.35 3k9eA1 ILE 105 HA -0.26 0.13 0.83 -0.75 4.18 4.13 3k9eA1 ILE 105 HB -0.47 -0.05 0.20 -0.04 1.89 1.53 3k9eA1 ILE 105 HG12 -0.54 0.08 0.05 -0.04 1.49 1.03 3k9eA1 ILE 105 HG13 -1.91 0.01 -0.21 -0.04 1.21 -0.94 3k9eA1 ILE 105 HG23 -0.24 -0.00 -0.09 -0.04 0.93 0.56 3k9eA1 ILE 105 HD13 -0.62 -0.00 -0.02 -0.04 0.88 0.20 3k9eA1 PHE 106 H 0.01 0.19 0.12 -0.55 8.34 8.10 3k9eA1 PHE 106 HA 0.02 0.27 1.14 -0.75 4.62 5.30 3k9eA1 PHE 106 HB2 -0.06 0.00 0.12 -0.04 3.15 3.17 3k9eA1 PHE 106 HB3 -0.09 -0.09 -0.02 -0.04 3.06 2.82 3k9eA1 PHE 106 HD2 -0.06 0.04 0.00 -0.04 7.28 7.22 3k9eA1 PHE 106 HE2 -0.25 0.02 -0.07 -0.04 7.38 7.05 3k9eA1 PHE 106 HZ -1.13 0.05 -0.07 -0.04 7.32 6.13 3k9eA1 ASN 107 H 0.16 0.77 0.23 -0.55 8.53 9.14 3k9eA1 ASN 107 HA 0.03 0.13 0.79 -0.75 4.76 4.96 3k9eA1 ASN 107 HB2 0.06 0.08 -0.03 -0.04 2.88 2.95 3k9eA1 ASN 107 HB3 0.07 -0.08 0.26 -0.04 2.79 3.01 3k9eA1 ASN 107 HD21 0.03 0.04 -0.10 -0.04 7.03 6.96 3k9eA1 ASN 107 HD22 0.06 0.03 -0.00 -0.04 7.74 7.79 3k9eA1 ILE 108 H -0.08 0.07 -0.00 -0.55 8.25 7.69 3k9eA1 ILE 108 HA -0.07 0.13 0.90 -0.75 4.18 4.39 3k9eA1 ILE 108 HB -0.38 -0.01 0.08 -0.04 1.89 1.53 3k9eA1 ILE 108 HG12 -0.06 0.01 -0.11 -0.04 1.49 1.29 3k9eA1 ILE 108 HG13 -0.02 -0.08 -0.37 -0.04 1.21 0.69 3k9eA1 ILE 108 HG23 -0.43 0.03 -0.16 -0.04 0.93 0.32 3k9eA1 ILE 108 HD13 -0.34 0.02 -0.09 -0.04 0.88 0.43 3k9eA1 LYS 109 H -0.31 0.09 0.13 -0.55 8.42 7.78 3k9eA1 LYS 109 HA -0.37 0.15 0.39 -0.75 4.32 3.73 3k9eA1 LYS 109 HB2 -0.17 -0.09 0.19 -0.04 1.87 1.76 3k9eA1 LYS 109 HB3 -0.06 0.08 -0.03 -0.04 1.79 1.74 3k9eA1 LYS 109 HG2 -0.05 0.09 0.08 -0.04 1.46 1.54 3k9eA1 LYS 109 HG3 -0.40 -0.03 0.09 -0.04 1.46 1.08 3k9eA1 LYS 109 HD2 -0.00 0.09 0.08 -0.04 1.69 1.82 3k9eA1 LYS 109 HD3 -0.06 -0.05 0.06 -0.04 1.68 1.60 3k9eA1 LYS 109 HE2 0.02 -0.01 0.03 -0.04 2.99 2.99 3k9eA1 LYS 109 HE3 0.01 -0.04 -0.02 -0.04 2.99 2.90 3k9eA1 ASN 110 H -0.04 -0.01 -0.17 -0.55 8.53 7.76 3k9eA1 ASN 110 HA 0.03 0.25 0.67 -0.75 4.76 4.95 3k9eA1 ASN 110 HB2 0.00 -0.04 0.03 -0.04 2.88 2.84 3k9eA1 ASN 110 HB3 0.01 0.04 0.15 -0.04 2.79 2.95 3k9eA1 ASN 110 HD21 0.02 0.01 -0.06 -0.04 7.03 6.96 3k9eA1 ASN 110 HD22 0.03 0.11 -0.07 -0.04 7.74 7.77 3k9eA1 ALA 111 H -0.00 0.36 -0.68 -0.55 8.40 7.53 3k9eA1 ALA 111 HA 0.02 0.18 0.76 -0.75 4.34 4.54 3k9eA1 ALA 111 HB3 0.02 0.02 -0.11 -0.04 1.41 1.30 3k9eA1 ALA 112 H 0.03 0.78 0.16 -0.55 8.40 8.82 3k9eA1 ALA 112 HA 0.01 0.06 0.21 -0.75 4.34 3.86 3k9eA1 ALA 112 HB3 0.01 -0.02 -0.33 -0.04 1.41 1.03 3k9eA1 CYS 113 H 0.04 0.02 -0.00 -0.55 8.50 8.00 3k9eA1 CYS 113 HA 0.03 0.07 0.53 -0.75 4.58 4.45 3k9eA1 CYS 113 HB2 0.12 -0.05 0.18 -0.04 2.97 3.19 3k9eA1 CYS 113 HB3 0.05 0.08 0.39 -0.04 2.97 3.45 3k9eA1 GLY 114 H 0.09 0.46 -0.61 -0.55 8.43 7.83 3k9eA1 GLY 114 HA2 0.44 0.01 0.59 -0.51 4.01 4.55 3k9eA1 GLY 114 HA3 0.21 0.24 0.39 -0.51 4.01 4.34 3k9eA1 LYS 115 H 0.03 0.60 -0.25 -0.55 8.42 8.25 3k9eA1 LYS 115 HA 0.05 0.14 0.76 -0.75 4.32 4.52 3k9eA1 LYS 115 HB2 -0.05 0.03 -0.02 -0.04 1.87 1.79 3k9eA1 LYS 115 HB3 0.02 -0.09 0.07 -0.04 1.79 1.75 3k9eA1 LYS 115 HG2 0.03 0.15 -0.11 -0.04 1.46 1.50 3k9eA1 LYS 115 HG3 0.02 -0.12 -0.11 -0.04 1.46 1.20 3k9eA1 LYS 115 HD2 0.07 0.13 -0.33 -0.04 1.69 1.52 3k9eA1 LYS 115 HD3 0.05 -0.01 -0.23 -0.04 1.68 1.45 3k9eA1 LYS 115 HE2 0.03 -0.06 -0.07 -0.04 2.99 2.85 3k9eA1 LYS 115 HE3 0.03 -0.01 -0.01 -0.04 2.99 2.96 3k9eA1 LEU 116 H -0.02 0.21 -0.24 -0.55 8.37 7.77 3k9eA1 LEU 116 HA -0.18 -0.02 0.40 -0.75 4.35 3.80 3k9eA1 LEU 116 HB2 -0.07 -0.01 0.09 -0.04 1.64 1.62 3k9eA1 LEU 116 HB3 -0.05 0.05 0.06 -0.04 1.64 1.65 3k9eA1 LEU 116 HG -0.02 -0.03 -0.27 -0.04 1.64 1.28 3k9eA1 LEU 116 HD13 -0.01 -0.03 -0.11 -0.04 0.93 0.75 3k9eA1 LEU 116 HD23 -0.01 -0.00 -0.03 -0.04 0.89 0.81 3k9eA1 SER 117 H 0.40 0.13 0.23 -0.55 8.46 8.68 3k9eA1 SER 117 HA -0.05 0.43 0.76 -0.75 4.49 4.88 3k9eA1 SER 117 HB2 -0.15 -0.08 0.18 -0.04 3.95 3.86 3k9eA1 SER 117 HB3 -0.24 0.19 -0.17 -0.04 3.93 3.67 3k9eA1 ALA 118 H -0.10 0.21 0.09 -0.55 8.40 8.05 3k9eA1 ALA 118 HA -0.07 0.11 0.33 -0.75 4.34 3.96 3k9eA1 ALA 118 HB3 -0.09 0.03 0.04 -0.04 1.41 1.35 3k9eA1 GLN 119 H -0.13 0.02 -0.37 -0.55 8.47 7.44 3k9eA1 GLN 119 HA -0.13 0.11 0.39 -0.75 4.36 3.99 3k9eA1 GLN 119 HB2 -0.42 0.01 -0.02 -0.04 2.15 1.67 3k9eA1 GLN 119 HB3 -0.24 0.04 0.04 -0.04 2.02 1.81 3k9eA1 GLN 119 HG2 -0.11 0.04 0.00 -0.04 2.40 2.29 3k9eA1 GLN 119 HG3 -0.14 -0.10 0.02 -0.04 2.39 2.14 3k9eA1 GLN 119 HE21 -0.06 0.00 -0.01 -0.04 6.97 6.87 3k9eA1 GLN 119 HE22 -0.07 0.01 -0.00 -0.04 7.69 7.59 3k9eA1 HIS 120 H -0.08 0.40 -0.26 -0.55 8.41 7.93 3k9eA1 HIS 120 HA -0.02 0.14 0.61 -0.75 4.63 4.60 3k9eA1 HIS 120 HB2 -0.03 0.02 0.07 -0.04 3.26 3.28 3k9eA1 HIS 120 HB3 -0.01 0.05 0.15 -0.04 3.20 3.34 3k9eA1 HIS 120 HD2 -0.01 0.03 -0.03 -0.04 6.97 6.91 3k9eA1 HIS 120 HE1 -0.07 0.15 -0.02 -0.04 7.75 7.76 3k9eA1 VAL 121 H -0.02 0.42 -0.45 -0.55 8.24 7.63 3k9eA1 VAL 121 HA 0.00 0.12 0.82 -0.75 4.13 4.32 3k9eA1 VAL 121 HB -0.06 0.10 0.17 -0.04 2.12 2.29 3k9eA1 VAL 121 HG13 -0.10 -0.02 -0.25 -0.04 0.97 0.56 3k9eA1 VAL 121 HG23 -0.01 0.04 -0.10 -0.04 0.95 0.84 3k9eA1 ASP 122 H -0.02 0.24 0.04 -0.55 8.40 8.10 3k9eA1 ASP 122 HA -0.04 0.17 0.78 -0.75 4.63 4.79 3k9eA1 ASP 122 HB2 -0.01 0.14 -0.00 -0.04 2.71 2.80 3k9eA1 ASP 122 HB3 -0.01 0.00 0.16 -0.04 2.70 2.81 3k9eA1 GLU 123 H -0.06 0.30 0.12 -0.55 8.60 8.42 3k9eA1 GLU 123 HA -0.09 0.12 0.27 -0.75 4.29 3.82 3k9eA1 GLU 123 HB2 -0.06 0.06 0.12 -0.04 2.09 2.18 3k9eA1 GLU 123 HB3 -0.04 -0.04 0.04 -0.04 1.99 1.90 3k9eA1 GLU 123 HG2 -0.05 0.03 -0.09 -0.04 2.34 2.19 3k9eA1 GLU 123 HG3 -0.06 0.05 0.01 -0.04 2.34 2.29 3k9eA1 ASN 124 H -0.04 0.02 -0.43 -0.55 8.53 7.53 3k9eA1 ASN 124 HA -0.02 0.14 0.41 -0.75 4.76 4.52 3k9eA1 ASN 124 HB2 -0.02 -0.05 0.04 -0.04 2.88 2.81 3k9eA1 ASN 124 HB3 -0.00 0.04 -0.10 -0.04 2.79 2.68 3k9eA1 ASN 124 HD21 -0.00 0.02 -0.01 -0.04 7.03 6.99 3k9eA1 ASN 124 HD22 -0.01 -0.04 -0.02 -0.04 7.74 7.63 3k9eA1 ILE 125 H -0.05 0.36 -0.20 -0.55 8.25 7.81 3k9eA1 ILE 125 HA 0.03 0.05 0.43 -0.75 4.18 3.93 3k9eA1 ILE 125 HB -0.09 0.16 0.10 -0.04 1.89 2.02 3k9eA1 ILE 125 HG12 0.00 -0.10 0.02 -0.04 1.49 1.37 3k9eA1 ILE 125 HG13 0.04 0.04 -0.05 -0.04 1.21 1.20 3k9eA1 ILE 125 HG23 -0.04 -0.01 -0.12 -0.04 0.93 0.72 3k9eA1 ILE 125 HD13 0.07 -0.00 -0.08 -0.04 0.88 0.82 3k9eA1 LEU 126 H -0.14 0.27 -0.47 -0.55 8.37 7.48 3k9eA1 LEU 126 HA -0.36 0.14 0.64 -0.75 4.35 4.02 3k9eA1 LEU 126 HB2 -0.18 0.09 -0.03 -0.04 1.64 1.48 3k9eA1 LEU 126 HB3 -0.20 0.03 0.06 -0.04 1.64 1.49 3k9eA1 LEU 126 HG -0.32 -0.04 -0.20 -0.04 1.64 1.04 3k9eA1 LEU 126 HD13 -0.30 -0.00 -0.10 -0.04 0.93 0.49 3k9eA1 LEU 126 HD23 -0.69 0.02 -0.17 -0.04 0.89 0.01 3k9eA1 LYS 127 H -0.03 0.28 -0.47 -0.55 8.42 7.65 3k9eA1 LYS 127 HA -0.02 0.07 0.31 -0.75 4.32 3.93 3k9eA1 LYS 127 HB2 0.01 -0.03 0.05 -0.04 1.87 1.85 3k9eA1 LYS 127 HB3 -0.01 -0.04 0.14 -0.04 1.79 1.84 3k9eA1 LYS 127 HG2 0.03 0.21 0.06 -0.04 1.46 1.72 3k9eA1 LYS 127 HG3 0.04 0.00 -0.12 -0.04 1.46 1.33 3k9eA1 LYS 127 HD2 0.02 -0.04 -0.02 -0.04 1.69 1.60 3k9eA1 LYS 127 HD3 0.01 -0.05 0.04 -0.04 1.68 1.64 3k9eA1 LYS 127 HE2 0.04 0.02 -0.01 -0.04 2.99 3.00 3k9eA1 LYS 127 HE3 0.04 0.01 -0.04 -0.04 2.99 2.96 3k9eA1 ASP 128 H 0.07 0.09 -0.38 -0.55 8.40 7.64 3k9eA1 ASP 128 HA 0.06 0.26 0.84 -0.75 4.63 5.04 3k9eA1 ASP 128 HB2 0.11 -0.02 -0.00 -0.04 2.71 2.75 3k9eA1 ASP 128 HB3 0.07 0.06 0.14 -0.04 2.70 2.93 3k9eA1 CYS 129 H 0.08 0.52 -0.38 -0.55 8.50 8.17 3k9eA1 CYS 129 HA 0.28 0.12 0.71 -0.75 4.58 4.93 3k9eA1 CYS 129 HB2 0.21 -0.10 -0.00 -0.04 2.97 3.04 3k9eA1 CYS 129 HB3 0.07 0.12 0.11 -0.04 2.97 3.23 3k9eA1 THR 130 H 0.18 0.39 0.37 -0.55 8.28 8.67 3k9eA1 THR 130 HA 0.10 0.23 0.79 -0.75 4.39 4.76 3k9eA1 THR 130 HB 0.10 -0.02 0.11 -0.04 4.32 4.46 3k9eA1 THR 130 HG23 0.08 0.04 -0.01 -0.04 1.22 1.28 3k9eA1 HIS 131 H 0.29 0.33 0.18 -0.55 8.41 8.66 3k9eA1 HIS 131 HA 0.17 0.33 0.88 -0.75 4.63 5.26 3k9eA1 HIS 131 HB2 0.12 0.04 -0.24 -0.04 3.26 3.14 3k9eA1 HIS 131 HB3 0.14 -0.05 0.03 -0.04 3.20 3.27 3k9eA1 HIS 131 HD2 0.22 -0.04 -0.50 -0.04 6.97 6.61 3k9eA1 HIS 131 HE1 0.23 -0.04 -0.13 -0.04 7.75 7.77 3k9eA1 PHE 132 H 0.25 0.73 0.33 -0.55 8.34 9.10 3k9eA1 PHE 132 HA 0.28 0.24 1.06 -0.75 4.62 5.45 3k9eA1 PHE 132 HB2 0.10 0.01 -0.14 -0.04 3.15 3.07 3k9eA1 PHE 132 HB3 0.06 -0.01 0.04 -0.04 3.06 3.11 3k9eA1 PHE 132 HD2 0.08 -0.00 -0.22 -0.04 7.28 7.10 3k9eA1 PHE 132 HE2 0.01 -0.04 -0.20 -0.04 7.38 7.11 3k9eA1 PHE 132 HZ 0.02 -0.08 -0.23 -0.04 7.32 6.99 3k9eA1 HIS 133 H -0.18 0.68 0.42 -0.55 8.41 8.78 3k9eA1 HIS 133 HA 0.04 0.30 1.10 -0.75 4.63 5.31 3k9eA1 HIS 133 HB2 0.04 0.01 -0.05 -0.04 3.26 3.22 3k9eA1 HIS 133 HB3 -0.32 -0.02 0.11 -0.04 3.20 2.93 3k9eA1 HIS 133 HD2 -0.84 -0.09 -0.19 -0.04 6.97 5.81 3k9eA1 HIS 133 HE1 -0.12 -0.03 -0.16 -0.04 7.75 7.40 3k9eA1 ILE 134 H -0.46 0.63 0.31 -0.55 8.25 8.19 3k9eA1 ILE 134 HA -0.20 0.21 0.90 -0.75 4.18 4.34 3k9eA1 ILE 134 HB -0.14 0.05 0.12 -0.04 1.89 1.88 3k9eA1 ILE 134 HG12 0.12 -0.04 -0.12 -0.04 1.49 1.41 3k9eA1 ILE 134 HG13 0.07 -0.02 -0.48 -0.04 1.21 0.75 3k9eA1 ILE 134 HG23 -0.10 0.00 -0.03 -0.04 0.93 0.76 3k9eA1 ILE 134 HD13 -0.03 0.02 -0.11 -0.04 0.88 0.72 3k9eA1 GLY 136 HA2 0.24 0.01 0.17 -0.51 4.01 3.92 3k9eA1 GLY 136 HA3 0.13 -0.04 0.15 -0.51 4.01 3.75 3k9eA1 SER 137 H 0.02 0.22 0.03 -0.55 8.46 8.19 3k9eA1 SER 137 HA 0.03 0.04 0.33 -0.75 4.49 4.13 3k9eA1 SER 137 HB2 -0.02 -0.08 0.10 -0.04 3.95 3.91 3k9eA1 SER 137 HB3 -0.01 0.33 0.17 -0.04 3.93 4.37 3k9eA1 SER 138 H 0.02 0.13 -0.43 -0.55 8.46 7.64 3k9eA1 SER 138 HA 0.06 0.02 0.51 -0.75 4.49 4.33 3k9eA1 SER 138 HB2 -0.05 0.08 0.02 -0.04 3.95 3.96 3k9eA1 SER 138 HB3 -0.10 -0.02 0.09 -0.04 3.93 3.85 3k9eA1 LEU 139 H -0.02 0.50 -0.30 -0.55 8.37 8.00 3k9eA1 LEU 139 HA -0.23 0.10 0.67 -0.75 4.35 4.15 3k9eA1 LEU 139 HB2 -0.00 0.12 0.16 -0.04 1.64 1.88 3k9eA1 LEU 139 HB3 -0.05 -0.02 0.02 -0.04 1.64 1.56 3k9eA1 LEU 139 HG -0.04 -0.06 -0.04 -0.04 1.64 1.46 3k9eA1 LEU 139 HD13 -0.04 -0.00 -0.15 -0.04 0.93 0.69 3k9eA1 LEU 139 HD23 -0.11 0.00 -0.10 -0.04 0.89 0.64 3k9eA1 PHE 140 H -0.71 0.29 0.14 -0.55 8.34 7.51 3k9eA1 PHE 140 HA -0.01 0.23 0.90 -0.75 4.62 4.99 3k9eA1 PHE 140 HB2 -0.03 -0.08 0.15 -0.04 3.15 3.15 3k9eA1 PHE 140 HB3 -0.04 0.07 -0.10 -0.04 3.06 2.94 3k9eA1 PHE 140 HD2 -0.03 0.12 -0.17 -0.04 7.28 7.15 3k9eA1 PHE 140 HE2 -0.03 -0.02 0.01 -0.04 7.38 7.31 3k9eA1 PHE 140 HZ -0.02 0.02 -0.23 -0.04 7.32 7.04 3k9eA1 SER 141 H -0.19 0.28 0.15 -0.55 8.46 8.15 3k9eA1 SER 141 HA 0.08 0.10 0.54 -0.75 4.49 4.46 3k9eA1 SER 141 HB2 0.11 -0.08 0.17 -0.04 3.95 4.11 3k9eA1 SER 141 HB3 0.28 0.12 -0.13 -0.04 3.93 4.16 3k9eA1 PHE 142 H 0.12 0.15 0.15 -0.55 8.34 8.21 3k9eA1 PHE 142 HA -0.10 0.09 0.38 -0.75 4.62 4.24 3k9eA1 PHE 142 HB2 -0.11 0.03 0.13 -0.04 3.15 3.16 3k9eA1 PHE 142 HB3 -0.22 -0.03 0.16 -0.04 3.06 2.92 3k9eA1 PHE 142 HD2 -0.30 0.01 -0.01 -0.04 7.28 6.94 3k9eA1 PHE 142 HE2 -0.07 0.01 -0.03 -0.04 7.38 7.25 3k9eA1 PHE 142 HZ -0.04 0.01 -0.03 -0.04 7.32 7.22 3k9eA1 HIS 143 H -0.13 0.08 -0.17 -0.55 8.41 7.63 3k9eA1 HIS 143 HA -0.53 -0.05 0.33 -0.75 4.63 3.63 3k9eA1 HIS 143 HB2 -0.05 0.09 0.06 -0.04 3.26 3.33 3k9eA1 HIS 143 HB3 -0.09 0.21 0.05 -0.04 3.20 3.33 3k9eA1 HIS 143 HD2 -0.21 -0.07 0.00 -0.04 6.97 6.65 3k9eA1 HIS 143 HE1 0.09 0.01 0.01 -0.04 7.75 7.81 3k9eA1 VAL 145 HA -0.16 -0.08 0.31 -0.75 4.13 3.44 3k9eA1 VAL 145 HB -0.14 0.10 0.12 -0.04 2.12 2.16 3k9eA1 VAL 145 HG13 -0.16 -0.01 -0.12 -0.04 0.97 0.64 3k9eA1 VAL 145 HG23 -0.08 0.01 -0.02 -0.04 0.95 0.82 3k9eA1 ASP 146 H -0.38 0.65 -0.66 -0.55 8.40 7.46 3k9eA1 ASP 146 HA -0.26 0.04 0.42 -0.75 4.63 4.08 3k9eA1 ASP 146 HB2 -0.39 0.09 0.17 -0.04 2.71 2.54 3k9eA1 ASP 146 HB3 -0.23 -0.13 0.04 -0.04 2.70 2.34 3k9eA1 ALA 147 H -0.16 0.57 0.21 -0.55 8.40 8.47 3k9eA1 ALA 147 HA -0.08 0.01 0.30 -0.75 4.34 3.81 3k9eA1 ALA 147 HB3 -0.05 -0.00 -0.24 -0.04 1.41 1.08 3k9eA1 VAL 148 H -0.10 0.18 -0.24 -0.55 8.24 7.53 3k9eA1 VAL 148 HA 0.05 0.03 0.30 -0.75 4.13 3.75 3k9eA1 VAL 148 HB -0.09 0.13 0.07 -0.04 2.12 2.19 3k9eA1 VAL 148 HG13 0.03 0.01 -0.17 -0.04 0.97 0.79 3k9eA1 VAL 148 HG23 -0.03 -0.01 -0.09 -0.04 0.95 0.78 3k9eA1 LYS 149 H -0.19 0.61 -0.19 -0.55 8.42 8.10 3k9eA1 LYS 149 HA -0.05 0.05 0.34 -0.75 4.32 3.90 3k9eA1 LYS 149 HB2 -0.30 0.05 0.12 -0.04 1.87 1.70 3k9eA1 LYS 149 HB3 -0.38 -0.03 -0.05 -0.04 1.79 1.28 3k9eA1 LYS 149 HG2 -2.12 -0.01 -0.02 -0.04 1.46 -0.73 3k9eA1 LYS 149 HG3 -0.58 0.13 0.03 -0.04 1.46 1.00 3k9eA1 LYS 149 HD2 -0.36 -0.03 -0.14 -0.04 1.69 1.12 3k9eA1 LYS 149 HD3 -0.51 -0.03 -0.05 -0.04 1.68 1.05 3k9eA1 LYS 149 HE2 -0.96 0.02 -0.03 -0.04 2.99 1.97 3k9eA1 LYS 149 HE3 -0.45 -0.00 -0.04 -0.04 2.99 2.45 3k9eA1 LYS 150 H -0.13 0.43 -0.25 -0.55 8.42 7.91 3k9eA1 LYS 150 HA -0.08 0.03 0.43 -0.75 4.32 3.94 3k9eA1 LYS 150 HB2 -0.10 -0.00 0.16 -0.04 1.87 1.89 3k9eA1 LYS 150 HB3 -0.10 0.08 0.19 -0.04 1.79 1.93 3k9eA1 LYS 150 HG2 -0.10 -0.01 -0.23 -0.04 1.46 1.07 3k9eA1 LYS 150 HG3 -0.08 -0.04 0.03 -0.04 1.46 1.33 3k9eA1 LYS 150 HD2 -0.07 -0.11 0.07 -0.04 1.69 1.53 3k9eA1 LYS 150 HD3 -0.07 0.05 0.12 -0.04 1.68 1.73 3k9eA1 LYS 150 HE2 -0.07 -0.08 -0.01 -0.04 2.99 2.78 3k9eA1 LYS 150 HE3 -0.06 -0.08 0.02 -0.04 2.99 2.82 3k9eA1 ALA 151 H -0.14 0.54 -0.13 -0.55 8.40 8.12 3k9eA1 ALA 151 HA -0.31 -0.01 0.30 -0.75 4.34 3.57 3k9eA1 ALA 151 HB3 -0.48 0.01 -0.02 -0.04 1.41 0.88 3k9eA1 VAL 152 H -0.17 0.68 -0.12 -0.55 8.24 8.08 3k9eA1 VAL 152 HA -0.27 0.02 0.31 -0.75 4.13 3.44 3k9eA1 VAL 152 HB 0.13 0.03 0.07 -0.04 2.12 2.31 3k9eA1 VAL 152 HG13 -0.07 0.00 -0.19 -0.04 0.97 0.67 3k9eA1 VAL 152 HG23 0.09 0.03 -0.05 -0.04 0.95 0.99 3k9eA1 THR 153 H -0.02 0.52 -0.21 -0.55 8.28 8.02 3k9eA1 THR 153 HA -0.03 0.04 0.38 -0.75 4.39 4.02 3k9eA1 THR 153 HB -0.00 -0.07 0.01 -0.04 4.32 4.22 3k9eA1 THR 153 HG23 0.14 -0.00 0.03 -0.04 1.22 1.35 3k9eA1 ILE 154 H -0.12 0.47 -0.25 -0.55 8.25 7.80 3k9eA1 ILE 154 HA -0.07 -0.02 0.39 -0.75 4.18 3.72 3k9eA1 ILE 154 HB -0.19 0.12 0.14 -0.04 1.89 1.92 3k9eA1 ILE 154 HG12 -0.08 -0.08 0.02 -0.04 1.49 1.31 3k9eA1 ILE 154 HG13 -0.10 0.26 0.09 -0.04 1.21 1.42 3k9eA1 ILE 154 HG23 -0.10 -0.01 -0.19 -0.04 0.93 0.59 3k9eA1 ILE 154 HD13 -0.11 -0.06 -0.11 -0.04 0.88 0.56 3k9eA1 VAL 155 H -0.20 0.51 -0.09 -0.55 8.24 7.91 3k9eA1 VAL 155 HA -0.06 0.11 0.33 -0.75 4.13 3.75 3k9eA1 VAL 155 HB -0.15 0.06 0.03 -0.04 2.12 2.02 3k9eA1 VAL 155 HG13 0.07 0.03 -0.35 -0.04 0.97 0.68 3k9eA1 VAL 155 HG23 -0.16 0.01 -0.05 -0.04 0.95 0.71 3k9eA1 LYS 156 H -0.08 0.71 -0.13 -0.55 8.42 8.37 3k9eA1 LYS 156 HA -0.03 0.17 0.38 -0.75 4.32 4.09 3k9eA1 LYS 156 HB2 -0.06 0.08 0.07 -0.04 1.87 1.92 3k9eA1 LYS 156 HB3 -0.05 -0.05 0.09 -0.04 1.79 1.74 3k9eA1 LYS 156 HG2 -0.07 -0.06 -0.02 -0.04 1.46 1.27 3k9eA1 LYS 156 HG3 -0.04 -0.05 -0.05 -0.04 1.46 1.28 3k9eA1 LYS 156 HD2 -0.04 0.13 0.07 -0.04 1.69 1.81 3k9eA1 LYS 156 HD3 -0.06 0.04 0.04 -0.04 1.68 1.66 3k9eA1 LYS 156 HE2 -0.06 -0.03 0.02 -0.04 2.99 2.87 3k9eA1 LYS 156 HE3 -0.03 -0.07 0.02 -0.04 2.99 2.87 3k9eA1 ALA 157 H -0.04 0.70 -0.12 -0.55 8.40 8.39 3k9eA1 ALA 157 HA -0.02 -0.02 0.45 -0.75 4.34 3.99 3k9eA1 ALA 157 HB3 -0.03 -0.02 0.13 -0.04 1.41 1.46 3k9eA1 ASN 158 H -0.03 0.36 -0.54 -0.55 8.53 7.77 3k9eA1 ASN 158 HA -0.01 0.03 0.70 -0.75 4.76 4.72 3k9eA1 ASN 158 HB2 -0.02 -0.01 0.07 -0.04 2.88 2.88 3k9eA1 ASN 158 HB3 -0.01 0.10 0.13 -0.04 2.79 2.97 3k9eA1 ASN 158 HD21 0.01 0.03 0.11 -0.04 7.03 7.14 3k9eA1 ASN 158 HD22 0.01 0.08 0.04 -0.04 7.74 7.82 3k9eA1 GLY 159 H -0.01 0.39 -0.51 -0.55 8.43 7.76 3k9eA1 GLY 159 HA2 0.00 -0.02 0.33 -0.51 4.01 3.81 3k9eA1 GLY 159 HA3 0.01 -0.03 0.50 -0.51 4.01 3.99 3k9eA1 GLY 160 H 0.00 0.55 -0.11 -0.55 8.43 8.33 3k9eA1 GLY 160 HA2 0.04 0.12 0.57 -0.51 4.01 4.23 3k9eA1 GLY 160 HA3 0.04 -0.02 0.14 -0.51 4.01 3.66 3k9eA1 VAL 161 H 0.01 0.70 0.36 -0.55 8.24 8.76 3k9eA1 VAL 161 HA -0.05 0.14 0.81 -0.75 4.13 4.27 3k9eA1 VAL 161 HB -0.21 0.01 0.19 -0.04 2.12 2.07 3k9eA1 VAL 161 HG13 -0.16 -0.04 -0.11 -0.04 0.97 0.62 3k9eA1 VAL 161 HG23 0.03 0.02 0.02 -0.04 0.95 0.98 3k9eA1 ILE 162 H -0.06 0.18 0.25 -0.55 8.25 8.07 3k9eA1 ILE 162 HA 0.03 0.30 1.11 -0.75 4.18 4.87 3k9eA1 ILE 162 HB -0.03 0.05 0.29 -0.04 1.89 2.16 3k9eA1 ILE 162 HG12 -0.02 0.03 -0.16 -0.04 1.49 1.29 3k9eA1 ILE 162 HG13 -0.04 0.08 -0.02 -0.04 1.21 1.19 3k9eA1 ILE 162 HG23 0.02 -0.01 -0.18 -0.04 0.93 0.72 3k9eA1 ILE 162 HD13 0.07 -0.00 -0.12 -0.04 0.88 0.78 3k9eA1 SER 163 H 0.17 0.61 0.39 -0.55 8.46 9.09 3k9eA1 SER 163 HA 0.21 0.28 1.10 -0.75 4.49 5.32 3k9eA1 SER 163 HB2 0.48 -0.01 0.05 -0.04 3.95 4.43 3k9eA1 SER 163 HB3 0.63 -0.01 -0.02 -0.04 3.93 4.49 3k9eA1 PHE 164 H 0.21 0.63 0.37 -0.55 8.34 9.00 3k9eA1 PHE 164 HA -0.30 0.14 0.94 -0.75 4.62 4.66 3k9eA1 PHE 164 HB2 -0.07 0.05 -0.28 -0.04 3.15 2.81 3k9eA1 PHE 164 HB3 0.02 0.02 0.00 -0.04 3.06 3.06 3k9eA1 PHE 164 HD2 -0.18 0.12 -0.13 -0.04 7.28 7.05 3k9eA1 PHE 164 HE2 -0.11 0.05 -0.20 -0.04 7.38 7.08 3k9eA1 PHE 164 HZ -0.05 -0.04 -0.04 -0.04 7.32 7.15 3k9eA1 ASP 165 H -0.13 0.66 0.32 -0.55 8.40 8.70 3k9eA1 ASP 165 HA -0.30 0.19 0.93 -0.75 4.63 4.70 3k9eA1 ASP 165 HB2 0.13 0.02 0.00 -0.04 2.71 2.82 3k9eA1 ASP 165 HB3 -0.01 0.02 0.13 -0.04 2.70 2.80 3k9eA1 PRO 166 HA -0.29 0.16 0.59 -0.51 4.44 4.39 3k9eA1 PRO 166 HB2 -0.20 -0.00 0.25 -0.04 2.28 2.28 3k9eA1 PRO 166 HB3 -0.53 0.10 0.09 -0.04 2.02 1.64 3k9eA1 PRO 166 HG2 -0.37 -0.14 0.12 -0.04 2.03 1.59 3k9eA1 PRO 166 HG3 -0.56 0.13 0.09 -0.04 2.03 1.65 3k9eA1 PRO 166 HD2 -0.57 0.07 0.32 -0.04 3.68 3.46 3k9eA1 PRO 166 HD3 -0.81 0.28 0.11 -0.04 3.65 3.18 3k9eA1 ASN 167 H -0.11 0.58 -0.20 -0.55 8.53 8.26 3k9eA1 ASN 167 HA -0.08 0.07 0.42 -0.75 4.76 4.42 3k9eA1 ASN 167 HB2 -0.03 0.00 0.13 -0.04 2.88 2.94 3k9eA1 ASN 167 HB3 -0.05 -0.01 0.02 -0.04 2.79 2.70 3k9eA1 ASN 167 HD21 0.01 -0.10 0.07 -0.04 7.03 6.96 3k9eA1 ASN 167 HD22 -0.00 0.04 0.07 -0.04 7.74 7.80 3k9eA1 ILE 168 H -0.05 0.56 -0.35 -0.55 8.25 7.86 3k9eA1 ILE 168 HA -0.00 0.07 0.34 -0.75 4.18 3.83 3k9eA1 ILE 168 HB 0.02 0.07 -0.02 -0.04 1.89 1.91 3k9eA1 ILE 168 HG12 -0.03 0.08 -0.03 -0.04 1.49 1.48 3k9eA1 ILE 168 HG13 -0.01 -0.11 -0.63 -0.04 1.21 0.42 3k9eA1 ILE 168 HG23 0.04 0.01 -0.21 -0.04 0.93 0.72 3k9eA1 ILE 168 HD13 0.01 0.03 -0.08 -0.04 0.88 0.80 3k9eA1 ARG 169 H -0.00 0.22 0.11 -0.55 8.46 8.24 3k9eA1 ARG 169 HA -0.01 0.10 0.72 -0.75 4.34 4.40 3k9eA1 ARG 169 HB2 -0.01 0.03 0.18 -0.04 1.90 2.06 3k9eA1 ARG 169 HB3 -0.01 -0.05 0.10 -0.04 1.80 1.80 3k9eA1 ARG 169 HG2 -0.06 0.04 0.01 -0.04 1.67 1.62 3k9eA1 ARG 169 HG3 -0.06 0.01 0.02 -0.04 1.67 1.60 3k9eA1 ARG 169 HD2 -0.23 -0.01 0.02 -0.04 3.22 2.96 3k9eA1 ARG 169 HD3 -0.09 0.02 0.05 -0.04 3.22 3.16 3k9eA1 LYS 170 H 0.00 0.16 0.09 -0.55 8.42 8.12 3k9eA1 LYS 170 HA 0.01 0.12 0.28 -0.75 4.32 3.98 3k9eA1 LYS 170 HB2 0.01 -0.06 0.03 -0.04 1.87 1.82 3k9eA1 LYS 170 HB3 0.01 0.05 0.03 -0.04 1.79 1.85 3k9eA1 LYS 170 HG2 0.01 -0.04 0.11 -0.04 1.46 1.49 3k9eA1 LYS 170 HG3 0.01 -0.00 0.04 -0.04 1.46 1.46 3k9eA1 LYS 170 HD2 0.00 0.03 0.02 -0.04 1.69 1.70 3k9eA1 LYS 170 HD3 -0.00 0.02 -0.04 -0.04 1.68 1.62 3k9eA1 LYS 170 HE2 -0.02 0.02 -0.02 -0.04 2.99 2.94 3k9eA1 LYS 170 HE3 -0.01 0.02 -0.01 -0.04 2.99 2.96 3k9eA1 GLU 171 H 0.01 -0.07 -0.54 -0.55 8.60 7.45 3k9eA1 GLU 171 HA 0.02 0.02 0.18 -0.75 4.29 3.76 3k9eA1 GLU 171 HB2 0.01 0.04 0.04 -0.04 2.09 2.15 3k9eA1 GLU 171 HB3 0.02 0.00 0.10 -0.04 1.99 2.07 3k9eA1 GLU 171 HG2 0.02 -0.00 0.03 -0.04 2.34 2.35 3k9eA1 GLU 171 HG3 0.02 0.01 0.02 -0.04 2.34 2.36 3k9eA1 LEU 173 HA 0.04 -0.03 0.35 -0.75 4.35 3.96 3k9eA1 LEU 173 HB2 0.02 0.16 -0.04 -0.04 1.64 1.75 3k9eA1 LEU 173 HB3 0.03 -0.04 0.02 -0.04 1.64 1.61 3k9eA1 LEU 173 HG 0.02 -0.05 0.06 -0.04 1.64 1.63 3k9eA1 LEU 173 HD13 0.02 -0.02 0.02 -0.04 0.93 0.92 3k9eA1 LEU 173 HD23 0.02 -0.00 0.04 -0.04 0.89 0.91 3k9eA1 ASP 174 H 0.02 0.80 0.93 -0.55 8.40 9.61 3k9eA1 ASP 174 HA 0.02 0.08 0.68 -0.75 4.63 4.66 3k9eA1 ASP 174 HB2 0.02 0.14 0.22 -0.04 2.71 3.04 3k9eA1 ASP 174 HB3 0.02 -0.12 0.17 -0.04 2.70 2.73 3k9eA1 ILE 175 H 0.03 0.27 -0.27 -0.55 8.25 7.73 3k9eA1 ILE 175 HA 0.02 0.12 0.82 -0.75 4.18 4.38 3k9eA1 ILE 175 HB 0.03 0.08 0.04 -0.04 1.89 2.00 3k9eA1 ILE 175 HG12 0.02 -0.00 -0.06 -0.04 1.49 1.41 3k9eA1 ILE 175 HG13 0.02 0.07 -0.10 -0.04 1.21 1.17 3k9eA1 ILE 175 HG23 0.02 -0.06 -0.09 -0.04 0.93 0.76 3k9eA1 ILE 175 HD13 0.03 -0.02 -0.02 -0.04 0.88 0.83 3k9eA1 PRO 176 HA 0.03 0.12 0.34 -0.51 4.44 4.42 3k9eA1 PRO 176 HB2 0.01 -0.09 0.08 -0.04 2.28 2.23 3k9eA1 PRO 176 HB3 0.01 0.03 0.04 -0.04 2.02 2.05 3k9eA1 PRO 176 HG2 0.01 -0.01 0.08 -0.04 2.03 2.06 3k9eA1 PRO 176 HG3 0.01 0.09 0.05 -0.04 2.03 2.14 3k9eA1 PRO 176 HD2 0.01 -0.01 0.22 -0.04 3.68 3.86 3k9eA1 PRO 176 HD3 0.02 0.50 0.23 -0.04 3.65 4.36 3k9eA1 GLU 177 H 0.01 0.07 -0.20 -0.55 8.60 7.94 3k9eA1 GLU 177 HA 0.02 0.04 0.21 -0.75 4.29 3.81 3k9eA1 GLU 177 HB2 -0.00 -0.01 0.05 -0.04 2.09 2.08 3k9eA1 GLU 177 HB3 0.02 0.03 0.02 -0.04 1.99 2.02 3k9eA1 GLU 177 HG2 0.04 0.03 -0.01 -0.04 2.34 2.36 3k9eA1 GLU 177 HG3 0.03 0.01 0.05 -0.04 2.34 2.38 3k9eA1 ARG 179 HA 0.06 -0.05 0.32 -0.75 4.34 3.91 3k9eA1 ARG 179 HB2 0.06 0.12 -0.04 -0.04 1.90 2.00 3k9eA1 ARG 179 HB3 0.08 -0.02 0.06 -0.04 1.80 1.88 3k9eA1 ARG 179 HG2 0.23 -0.08 -0.17 -0.04 1.67 1.61 3k9eA1 ARG 179 HG3 0.11 0.00 0.04 -0.04 1.67 1.79 3k9eA1 ARG 179 HD2 0.06 0.27 0.01 -0.04 3.22 3.52 3k9eA1 ARG 179 HD3 0.07 -0.10 -0.05 -0.04 3.22 3.09 3k9eA1 ASP 180 H 0.07 0.89 -0.54 -0.55 8.40 8.28 3k9eA1 ASP 180 HA 0.17 0.00 0.42 -0.75 4.63 4.47 3k9eA1 ASP 180 HB2 0.04 0.09 0.09 -0.04 2.71 2.89 3k9eA1 ASP 180 HB3 0.06 -0.09 0.03 -0.04 2.70 2.65 3k9eA1 ALA 181 H 0.05 0.49 0.31 -0.55 8.40 8.71 3k9eA1 ALA 181 HA 0.04 0.03 0.48 -0.75 4.34 4.13 3k9eA1 ALA 181 HB3 -0.02 0.02 0.03 -0.04 1.41 1.39 3k9eA1 LEU 182 H 0.04 0.28 -0.22 -0.55 8.37 7.92 3k9eA1 LEU 182 HA -0.02 -0.00 0.40 -0.75 4.35 3.97 3k9eA1 LEU 182 HB2 -0.05 0.26 0.12 -0.04 1.64 1.93 3k9eA1 LEU 182 HB3 0.04 -0.03 0.00 -0.04 1.64 1.61 3k9eA1 LEU 182 HG 0.04 -0.04 0.01 -0.04 1.64 1.61 3k9eA1 LEU 182 HD13 0.03 0.02 0.02 -0.04 0.93 0.97 3k9eA1 LEU 182 HD23 0.18 -0.01 -0.00 -0.04 0.89 1.01 3k9eA1 HIS 183 H 0.09 0.37 -0.28 -0.55 8.41 8.05 3k9eA1 HIS 183 HA -0.00 0.06 0.50 -0.75 4.63 4.44 3k9eA1 HIS 183 HB2 0.03 0.12 0.14 -0.04 3.26 3.51 3k9eA1 HIS 183 HB3 0.00 -0.03 -0.02 -0.04 3.20 3.11 3k9eA1 HIS 183 HD2 0.03 0.11 -0.15 -0.04 6.97 6.91 3k9eA1 HIS 183 HE1 0.04 0.12 -0.09 -0.04 7.75 7.77 3k9eA1 PHE 184 H 0.19 0.37 -0.22 -0.55 8.34 8.13 3k9eA1 PHE 184 HA -0.03 0.02 0.36 -0.75 4.62 4.21 3k9eA1 PHE 184 HB2 -0.03 -0.02 0.12 -0.04 3.15 3.18 3k9eA1 PHE 184 HB3 -0.08 0.23 0.22 -0.04 3.06 3.40 3k9eA1 PHE 184 HD2 -0.09 -0.00 -0.09 -0.04 7.28 7.05 3k9eA1 PHE 184 HE2 -0.08 -0.01 -0.10 -0.04 7.38 7.15 3k9eA1 PHE 184 HZ -0.08 0.04 -0.02 -0.04 7.32 7.22 3k9eA1 VAL 185 H -0.01 0.41 -0.21 -0.55 8.24 7.89 3k9eA1 VAL 185 HA -0.40 0.02 0.26 -0.75 4.13 3.26 3k9eA1 VAL 185 HB -0.91 0.12 0.04 -0.04 2.12 1.33 3k9eA1 VAL 185 HG13 -0.88 -0.02 -0.20 -0.04 0.97 -0.17 3k9eA1 VAL 185 HG23 -0.15 0.03 -0.03 -0.04 0.95 0.76 3k9eA1 LEU 186 H -0.21 0.44 -0.21 -0.55 8.37 7.84 3k9eA1 LEU 186 HA -0.15 -0.04 0.31 -0.75 4.35 3.72 3k9eA1 LEU 186 HB2 -0.10 -0.01 0.11 -0.04 1.64 1.61 3k9eA1 LEU 186 HB3 -0.08 0.08 0.15 -0.04 1.64 1.75 3k9eA1 LEU 186 HG -0.14 0.05 -0.19 -0.04 1.64 1.31 3k9eA1 LEU 186 HD13 -0.86 -0.03 0.02 -0.04 0.93 0.02 3k9eA1 LEU 186 HD23 -0.13 -0.03 -0.00 -0.04 0.89 0.69 3k9eA1 GLU 187 H -0.17 0.56 -0.35 -0.55 8.60 8.10 3k9eA1 GLU 187 HA -0.09 0.01 0.37 -0.75 4.29 3.82 3k9eA1 GLU 187 HB2 -0.11 0.13 0.15 -0.04 2.09 2.22 3k9eA1 GLU 187 HB3 -0.27 0.08 0.07 -0.04 1.99 1.83 3k9eA1 GLU 187 HG2 -0.10 -0.01 0.01 -0.04 2.34 2.19 3k9eA1 GLU 187 HG3 -0.06 -0.02 0.07 -0.04 2.34 2.30 3k9eA1 LEU 188 H -0.32 0.36 -0.37 -0.55 8.37 7.50 3k9eA1 LEU 188 HA -0.15 0.19 0.81 -0.75 4.35 4.44 3k9eA1 LEU 188 HB2 -0.37 0.01 0.02 -0.04 1.64 1.26 3k9eA1 LEU 188 HB3 -0.19 -0.06 0.11 -0.04 1.64 1.46 3k9eA1 LEU 188 HG -0.49 0.04 -0.14 -0.04 1.64 1.00 3k9eA1 LEU 188 HD13 -0.40 -0.04 -0.09 -0.04 0.93 0.36 3k9eA1 LEU 188 HD23 -0.15 0.03 -0.08 -0.04 0.89 0.64 3k9eA1 THR 189 H -0.14 0.41 -0.39 -0.55 8.28 7.61 3k9eA1 THR 189 HA -0.04 0.02 0.59 -0.75 4.39 4.20 3k9eA1 THR 189 HB -0.11 0.14 0.05 -0.04 4.32 4.35 3k9eA1 THR 189 HG23 0.10 -0.05 -0.42 -0.04 1.22 0.80 3k9eA1 ASP 190 H 0.01 0.52 0.40 -0.55 8.40 8.78 3k9eA1 ASP 190 HA 0.02 0.20 0.89 -0.75 4.63 4.99 3k9eA1 ASP 190 HB2 0.01 0.01 0.26 -0.04 2.71 2.95 3k9eA1 ASP 190 HB3 0.05 -0.06 0.13 -0.04 2.70 2.78 3k9eA1 ILE 191 H 0.09 0.56 0.39 -0.55 8.25 8.74 3k9eA1 ILE 191 HA 0.11 0.25 1.07 -0.75 4.18 4.85 3k9eA1 ILE 191 HB 0.27 -0.08 0.21 -0.04 1.89 2.26 3k9eA1 ILE 191 HG12 0.27 0.03 -0.10 -0.04 1.49 1.65 3k9eA1 ILE 191 HG13 0.17 -0.06 -0.20 -0.04 1.21 1.07 3k9eA1 ILE 191 HG23 0.23 -0.01 -0.12 -0.04 0.93 0.99 3k9eA1 ILE 191 HD13 0.48 0.00 -0.10 -0.04 0.88 1.22 3k9eA1 TYR 192 H 0.09 0.72 0.29 -0.55 8.29 8.84 3k9eA1 TYR 192 HA -0.10 0.26 0.81 -0.75 4.56 4.77 3k9eA1 TYR 192 HB2 -0.16 0.05 -0.04 -0.04 3.06 2.86 3k9eA1 TYR 192 HB3 -0.22 -0.03 0.12 -0.04 2.98 2.81 3k9eA1 TYR 192 HD2 -0.54 0.06 0.04 -0.04 7.15 6.67 3k9eA1 TYR 192 HE2 -1.09 -0.03 -0.05 -0.04 6.85 5.64 3k9eA1 PRO 194 HA -0.45 -0.14 0.30 -0.51 4.44 3.64 3k9eA1 PRO 194 HB2 -0.34 -0.04 -0.26 -0.04 2.28 1.60 3k9eA1 PRO 194 HB3 -0.84 0.06 -0.04 -0.04 2.02 1.15 3k9eA1 PRO 194 HG2 -0.35 -0.09 -0.05 -0.04 2.03 1.50 3k9eA1 PRO 194 HG3 -0.52 0.02 -0.16 -0.04 2.03 1.32 3k9eA1 PRO 194 HD2 -0.52 0.18 -0.36 -0.04 3.68 2.94 3k9eA1 PRO 194 HD3 -1.67 -0.05 -0.99 -0.04 3.65 0.90 3k9eA1 SER 195 H -0.22 0.09 0.12 -0.55 8.46 7.90 3k9eA1 SER 195 HA -0.21 0.10 0.81 -0.75 4.49 4.44 3k9eA1 SER 195 HB2 -0.12 0.05 0.18 -0.04 3.95 4.03 3k9eA1 SER 195 HB3 -0.14 0.04 0.12 -0.04 3.93 3.90 3k9eA1 GLU 196 H -0.10 0.68 0.29 -0.55 8.60 8.92 3k9eA1 GLU 196 HA -0.07 0.07 0.30 -0.75 4.29 3.85 3k9eA1 GLU 196 HB2 -0.04 0.05 0.06 -0.04 2.09 2.12 3k9eA1 GLU 196 HB3 -0.04 -0.03 0.15 -0.04 1.99 2.02 3k9eA1 GLU 196 HG2 -0.02 0.00 -0.28 -0.04 2.34 2.01 3k9eA1 GLU 196 HG3 -0.02 -0.02 0.00 -0.04 2.34 2.27 3k9eA1 GLY 197 H -0.06 0.08 -0.24 -0.55 8.43 7.67 3k9eA1 GLY 197 HA2 -0.02 0.12 0.44 -0.51 4.01 4.03 3k9eA1 GLY 197 HA3 -0.03 0.03 0.28 -0.51 4.01 3.78 3k9eA1 GLU 198 H -0.09 0.56 -0.42 -0.55 8.60 8.11 3k9eA1 GLU 198 HA -0.04 0.21 0.91 -0.75 4.29 4.61 3k9eA1 GLU 198 HB2 -0.19 -0.08 0.09 -0.04 2.09 1.87 3k9eA1 GLU 198 HB3 -0.13 0.10 0.18 -0.04 1.99 2.10 3k9eA1 GLU 198 HG2 -0.07 0.11 -0.09 -0.04 2.34 2.25 3k9eA1 GLU 198 HG3 -0.09 -0.19 -0.18 -0.04 2.34 1.84 3k9eA1 VAL 199 H -0.05 0.29 -0.17 -0.55 8.24 7.76 3k9eA1 VAL 199 HA 0.01 0.10 0.28 -0.75 4.13 3.77 3k9eA1 VAL 199 HB -0.01 0.05 0.08 -0.04 2.12 2.20 3k9eA1 VAL 199 HG13 0.07 -0.01 -0.19 -0.04 0.97 0.80 3k9eA1 VAL 199 HG23 -0.08 0.03 -0.08 -0.04 0.95 0.78 3k9eA1 LEU 200 H 0.03 0.11 -0.26 -0.55 8.37 7.70 3k9eA1 LEU 200 HA 0.09 0.13 0.50 -0.75 4.35 4.31 3k9eA1 LEU 200 HB2 0.03 0.01 -0.09 -0.04 1.64 1.55 3k9eA1 LEU 200 HB3 0.03 0.15 0.01 -0.04 1.64 1.79 3k9eA1 LEU 200 HG 0.01 -0.09 -0.13 -0.04 1.64 1.40 3k9eA1 LEU 200 HD13 0.01 0.01 -0.08 -0.04 0.93 0.83 3k9eA1 LEU 200 HD23 0.01 -0.01 -0.53 -0.04 0.89 0.32 3k9eA1 LEU 201 H 0.05 0.15 -0.44 -0.55 8.37 7.58 3k9eA1 LEU 201 HA 0.04 0.04 0.33 -0.75 4.35 4.00 3k9eA1 LEU 201 HB2 0.02 0.22 0.15 -0.04 1.64 1.99 3k9eA1 LEU 201 HB3 0.01 0.03 -0.05 -0.04 1.64 1.59 3k9eA1 LEU 201 HG 0.01 0.02 0.04 -0.04 1.64 1.67 3k9eA1 LEU 201 HD13 0.01 -0.02 0.03 -0.04 0.93 0.91 3k9eA1 LEU 201 HD23 -0.03 -0.04 0.10 -0.04 0.89 0.88 3k9eA1 LEU 202 H 0.15 0.17 -0.25 -0.55 8.37 7.90 3k9eA1 LEU 202 HA 0.06 0.23 0.81 -0.75 4.35 4.68 3k9eA1 LEU 202 HB2 0.01 0.01 0.03 -0.04 1.64 1.65 3k9eA1 LEU 202 HB3 -0.21 -0.00 0.11 -0.04 1.64 1.49 3k9eA1 LEU 202 HG -0.00 -0.07 -0.11 -0.04 1.64 1.42 3k9eA1 LEU 202 HD13 -0.01 -0.00 -0.08 -0.04 0.93 0.80 3k9eA1 LEU 202 HD23 -0.23 0.05 -0.19 -0.04 0.89 0.47 3k9eA1 SER 203 H 0.14 0.51 -0.43 -0.55 8.46 8.13 3k9eA1 SER 203 HA 0.04 0.23 0.94 -0.75 4.49 4.94 3k9eA1 SER 203 HB2 -0.14 0.06 -0.08 -0.04 3.95 3.75 3k9eA1 SER 203 HB3 0.00 0.07 0.07 -0.04 3.93 4.03 3k9eA1 PRO 204 HA -0.03 0.15 0.51 -0.51 4.44 4.56 3k9eA1 PRO 204 HB2 -0.08 -0.03 0.05 -0.04 2.28 2.18 3k9eA1 PRO 204 HB3 -0.09 0.05 0.05 -0.04 2.02 1.99 3k9eA1 PRO 204 HG2 -0.72 -0.03 -0.06 -0.04 2.03 1.19 3k9eA1 PRO 204 HG3 -0.26 0.05 0.02 -0.04 2.03 1.80 3k9eA1 PRO 204 HD2 -0.41 0.07 0.21 -0.04 3.68 3.51 3k9eA1 PRO 204 HD3 -0.12 0.22 0.12 -0.04 3.65 3.84 3k9eA1 HIS 205 H -0.18 0.05 -0.36 -0.55 8.41 7.37 3k9eA1 HIS 205 HA -0.05 0.10 0.65 -0.75 4.63 4.58 3k9eA1 HIS 205 HB2 -0.14 0.03 -0.13 -0.04 3.26 2.98 3k9eA1 HIS 205 HB3 -0.09 -0.17 -0.07 -0.04 3.20 2.82 3k9eA1 HIS 205 HD2 -0.05 0.06 -0.23 -0.04 6.97 6.71 3k9eA1 HIS 205 HE1 -0.10 0.03 0.00 -0.04 7.75 7.64 3k9eA1 SER 206 H 0.05 0.08 0.12 -0.55 8.46 8.16 3k9eA1 SER 206 HA 0.02 0.28 0.66 -0.75 4.49 4.69 3k9eA1 SER 206 HB2 0.00 -0.05 0.03 -0.04 3.95 3.89 3k9eA1 SER 206 HB3 0.01 0.00 0.10 -0.04 3.93 4.00 3k9eA1 THR 207 H -0.00 0.06 -0.09 -0.55 8.28 7.69 3k9eA1 THR 207 HA -0.01 0.36 0.98 -0.75 4.39 4.96 3k9eA1 THR 207 HB -0.03 -0.02 0.07 -0.04 4.32 4.30 3k9eA1 THR 207 HG23 -0.02 0.03 -0.12 -0.04 1.22 1.07 3k9eA1 PRO 208 HA -0.04 0.12 0.35 -0.51 4.44 4.36 3k9eA1 PRO 208 HB2 -0.04 0.07 -0.05 -0.04 2.28 2.22 3k9eA1 PRO 208 HB3 -0.02 0.09 0.05 -0.04 2.02 2.10 3k9eA1 PRO 208 HG2 -0.01 -0.06 0.09 -0.04 2.03 2.01 3k9eA1 PRO 208 HG3 -0.01 0.12 0.06 -0.04 2.03 2.16 3k9eA1 PRO 208 HD2 -0.01 0.10 0.24 -0.04 3.68 3.97 3k9eA1 PRO 208 HD3 -0.01 0.25 0.12 -0.04 3.65 3.96 3k9eA1 GLU 209 H -0.04 0.15 -0.13 -0.55 8.60 8.03 3k9eA1 GLU 209 HA -0.08 0.13 0.37 -0.75 4.29 3.95 3k9eA1 GLU 209 HB2 -0.04 -0.06 0.03 -0.04 2.09 1.98 3k9eA1 GLU 209 HB3 -0.02 0.08 -0.03 -0.04 1.99 1.97 3k9eA1 GLU 209 HG2 0.01 0.05 -0.00 -0.04 2.34 2.35 3k9eA1 GLU 209 HG3 0.02 0.06 -0.00 -0.04 2.34 2.38 3k9eA1 ARG 210 H -0.08 0.02 -0.33 -0.55 8.46 7.53 3k9eA1 ARG 210 HA -0.13 0.10 0.38 -0.75 4.34 3.93 3k9eA1 ARG 210 HB2 -0.15 -0.03 0.05 -0.04 1.90 1.72 3k9eA1 ARG 210 HB3 -0.12 0.04 0.05 -0.04 1.80 1.74 3k9eA1 ARG 210 HG2 -1.01 0.05 -0.10 -0.04 1.67 0.57 3k9eA1 ARG 210 HG3 -0.44 0.04 0.01 -0.04 1.67 1.23 3k9eA1 ARG 210 HD2 -0.21 -0.00 0.01 -0.04 3.22 2.97 3k9eA1 ARG 210 HD3 -0.19 -0.18 0.02 -0.04 3.22 2.83 3k9eA1 ALA 211 H -0.08 0.39 -0.23 -0.55 8.40 7.93 3k9eA1 ALA 211 HA -0.23 0.02 0.41 -0.75 4.34 3.79 3k9eA1 ALA 211 HB3 -0.17 0.04 -0.07 -0.04 1.41 1.18 3k9eA1 ILE 212 H -0.17 0.67 -0.05 -0.55 8.25 8.15 3k9eA1 ILE 212 HA 0.11 0.05 0.32 -0.75 4.18 3.92 3k9eA1 ILE 212 HB -0.29 0.05 0.10 -0.04 1.89 1.71 3k9eA1 ILE 212 HG12 -0.18 -0.00 -0.04 -0.04 1.49 1.22 3k9eA1 ILE 212 HG13 -0.17 0.16 0.08 -0.04 1.21 1.23 3k9eA1 ILE 212 HG23 -0.52 -0.00 -0.16 -0.04 0.93 0.20 3k9eA1 ILE 212 HD13 -0.82 -0.03 -0.12 -0.04 0.88 -0.14 3k9eA1 ALA 213 H -0.12 0.44 -0.29 -0.55 8.40 7.89 3k9eA1 ALA 213 HA -0.03 0.02 0.32 -0.75 4.34 3.90 3k9eA1 ALA 213 HB3 -0.05 0.02 0.06 -0.04 1.41 1.40 3k9eA1 GLY 214 H -0.10 0.43 -0.30 -0.55 8.43 7.90 3k9eA1 GLY 214 HA2 0.01 -0.03 0.38 -0.51 4.01 3.86 3k9eA1 GLY 214 HA3 -0.13 0.03 0.33 -0.51 4.01 3.73 3k9eA1 PHE 215 H -0.34 0.54 -0.13 -0.55 8.34 7.85 3k9eA1 PHE 215 HA -0.05 0.04 0.37 -0.75 4.62 4.23 3k9eA1 PHE 215 HB2 -0.01 0.09 0.08 -0.04 3.15 3.27 3k9eA1 PHE 215 HB3 -0.02 -0.02 -0.03 -0.04 3.06 2.94 3k9eA1 PHE 215 HD2 -0.03 -0.04 -0.07 -0.04 7.28 7.10 3k9eA1 PHE 215 HE2 0.01 0.08 -0.16 -0.04 7.38 7.27 3k9eA1 PHE 215 HZ 0.08 0.04 -0.15 -0.04 7.32 7.25 3k9eA1 LEU 216 H 0.09 0.44 -0.19 -0.55 8.37 8.17 3k9eA1 LEU 216 HA 0.07 0.35 0.41 -0.75 4.35 4.42 3k9eA1 LEU 216 HB2 0.03 0.07 0.07 -0.04 1.64 1.77 3k9eA1 LEU 216 HB3 0.04 -0.07 -0.03 -0.04 1.64 1.55 3k9eA1 LEU 216 HG 0.06 0.06 -0.11 -0.04 1.64 1.61 3k9eA1 LEU 216 HD13 0.04 -0.05 -0.25 -0.04 0.93 0.63 3k9eA1 LEU 216 HD23 0.03 0.01 -0.30 -0.04 0.89 0.59 3k9eA1 GLU 217 H 0.03 0.41 -0.22 -0.55 8.60 8.27 3k9eA1 GLU 217 HA 0.02 0.02 0.45 -0.75 4.29 4.02 3k9eA1 GLU 217 HB2 0.02 0.10 0.14 -0.04 2.09 2.30 3k9eA1 GLU 217 HB3 0.02 -0.09 0.05 -0.04 1.99 1.93 3k9eA1 GLU 217 HG2 0.02 -0.06 0.00 -0.04 2.34 2.26 3k9eA1 GLU 217 HG3 0.01 0.35 0.05 -0.04 2.34 2.71 3k9eA1 GLU 218 H 0.04 0.42 -0.19 -0.55 8.60 8.33 3k9eA1 GLU 218 HA 0.01 -0.01 0.53 -0.75 4.29 4.07 3k9eA1 GLU 218 HB2 0.02 -0.10 0.09 -0.04 2.09 2.06 3k9eA1 GLU 218 HB3 0.07 0.08 0.16 -0.04 1.99 2.26 3k9eA1 GLU 218 HG2 -0.00 0.06 0.12 -0.04 2.34 2.48 3k9eA1 GLU 218 HG3 0.01 -0.11 0.06 -0.04 2.34 2.26 3k9eA1 GLY 219 H 0.03 0.30 -0.45 -0.55 8.43 7.77 3k9eA1 GLY 219 HA2 0.01 -0.08 0.27 -0.51 4.01 3.70 3k9eA1 GLY 219 HA3 -0.01 0.19 0.88 -0.51 4.01 4.56 3k9eA1 VAL 220 H 0.03 0.30 0.10 -0.55 8.24 8.12 3k9eA1 VAL 220 HA 0.01 0.24 0.56 -0.75 4.13 4.19 3k9eA1 VAL 220 HB 0.07 -0.07 -0.30 -0.04 2.12 1.79 3k9eA1 VAL 220 HG13 0.04 -0.07 -0.24 -0.04 0.97 0.66 3k9eA1 VAL 220 HG23 -0.10 0.02 -0.04 -0.04 0.95 0.79 3k9eA1 LYS 221 H 0.05 0.48 0.46 -0.55 8.42 8.85 3k9eA1 LYS 221 HA 0.05 0.11 0.85 -0.75 4.32 4.58 3k9eA1 LYS 221 HB2 0.09 0.02 0.14 -0.04 1.87 2.08 3k9eA1 LYS 221 HB3 0.09 -0.14 0.15 -0.04 1.79 1.84 3k9eA1 LYS 221 HG2 0.04 0.15 0.23 -0.04 1.46 1.84 3k9eA1 LYS 221 HG3 0.06 -0.06 0.11 -0.04 1.46 1.52 3k9eA1 LYS 221 HD2 0.05 -0.13 0.07 -0.04 1.69 1.64 3k9eA1 LYS 221 HD3 0.04 0.07 -0.02 -0.04 1.68 1.73 3k9eA1 LYS 221 HE2 0.03 -0.10 0.04 -0.04 2.99 2.92 3k9eA1 LYS 221 HE3 0.02 0.27 0.07 -0.04 2.99 3.31 3k9eA1 GLU 222 H 0.05 0.48 0.35 -0.55 8.60 8.93 3k9eA1 GLU 222 HA -0.13 0.34 1.01 -0.75 4.29 4.76 3k9eA1 GLU 222 HB2 0.14 -0.04 0.10 -0.04 2.09 2.25 3k9eA1 GLU 222 HB3 -0.03 -0.05 -0.00 -0.04 1.99 1.87 3k9eA1 GLU 222 HG2 0.21 0.00 -0.01 -0.04 2.34 2.50 3k9eA1 GLU 222 HG3 0.17 -0.04 -0.47 -0.04 2.34 1.96 3k9eA1 VAL 223 H -0.25 0.67 0.36 -0.55 8.24 8.46 3k9eA1 VAL 223 HA -0.09 0.37 1.03 -0.75 4.13 4.68 3k9eA1 VAL 223 HB -0.04 -0.11 0.10 -0.04 2.12 2.03 3k9eA1 VAL 223 HG13 -0.09 -0.01 -0.16 -0.04 0.97 0.67 3k9eA1 VAL 223 HG23 0.07 0.02 -0.20 -0.04 0.95 0.79 3k9eA1 ILE 224 H -0.25 0.73 0.26 -0.55 8.25 8.44 3k9eA1 ILE 224 HA -0.30 0.22 1.09 -0.75 4.18 4.44 3k9eA1 ILE 224 HB -0.35 -0.02 -0.01 -0.04 1.89 1.48 3k9eA1 ILE 224 HG12 -0.46 0.04 -0.16 -0.04 1.49 0.86 3k9eA1 ILE 224 HG13 -1.25 -0.02 -0.12 -0.04 1.21 -0.22 3k9eA1 ILE 224 HG23 -0.29 -0.02 -0.10 -0.04 0.93 0.48 3k9eA1 ILE 224 HD13 -0.96 0.00 -0.16 -0.04 0.88 -0.28 3k9eA1 VAL 225 H -0.11 0.50 0.24 -0.55 8.24 8.32 3k9eA1 VAL 225 HA -0.21 0.57 1.14 -0.75 4.13 4.87 3k9eA1 VAL 225 HB 0.03 -0.12 0.09 -0.04 2.12 2.08 3k9eA1 VAL 225 HG13 -0.07 -0.01 -0.32 -0.04 0.97 0.52 3k9eA1 VAL 225 HG23 -0.05 0.02 -0.22 -0.04 0.95 0.67 3k9eA1 LYS 226 H -0.28 0.54 0.29 -0.55 8.42 8.42 3k9eA1 LYS 226 HA -0.40 0.13 0.73 -0.75 4.32 4.03 3k9eA1 LYS 226 HB2 -0.31 -0.09 0.21 -0.04 1.87 1.63 3k9eA1 LYS 226 HB3 -0.40 -0.05 0.06 -0.04 1.79 1.36 3k9eA1 LYS 226 HG2 -1.82 0.03 -0.09 -0.04 1.46 -0.46 3k9eA1 LYS 226 HG3 -0.66 0.12 -0.17 -0.04 1.46 0.70 3k9eA1 LYS 226 HD2 -0.34 -0.09 0.00 -0.04 1.69 1.22 3k9eA1 LYS 226 HD3 -0.40 0.05 -0.06 -0.04 1.68 1.23 3k9eA1 LYS 226 HE2 -0.26 0.15 -0.16 -0.04 2.99 2.67 3k9eA1 LYS 226 HE3 -0.27 -0.12 -0.19 -0.04 2.99 2.37 3k9eA1 ARG 227 H -0.09 0.63 0.31 -0.55 8.46 8.75 3k9eA1 ARG 227 HA -0.05 0.02 0.88 -0.75 4.34 4.44 3k9eA1 ARG 227 HB2 0.01 0.36 -0.38 -0.04 1.90 1.84 3k9eA1 ARG 227 HB3 0.00 -0.10 0.04 -0.04 1.80 1.71 3k9eA1 ARG 227 HG2 -0.01 -0.08 -0.20 -0.04 1.67 1.34 3k9eA1 ARG 227 HG3 -0.02 0.04 -0.36 -0.04 1.67 1.28 3k9eA1 ARG 227 HD2 0.06 0.12 -0.35 -0.04 3.22 3.02 3k9eA1 ARG 227 HD3 0.05 -0.02 -0.13 -0.04 3.22 3.08 3k9eA1 GLY 228 H -0.07 0.08 -0.22 -0.55 8.43 7.67 3k9eA1 GLY 228 HA2 -0.00 0.06 0.32 -0.51 4.01 3.88 3k9eA1 GLY 228 HA3 -0.00 0.01 0.36 -0.51 4.01 3.87 3k9eA1 ASN 229 H 0.02 0.16 0.27 -0.55 8.53 8.43 3k9eA1 ASN 229 HA 0.05 0.18 0.72 -0.75 4.76 4.96 3k9eA1 ASN 229 HB2 0.04 0.03 0.18 -0.04 2.88 3.09 3k9eA1 ASN 229 HB3 0.04 0.01 0.09 -0.04 2.79 2.89 3k9eA1 ASN 229 HD21 0.02 -0.01 0.01 -0.04 7.03 7.01 3k9eA1 ASN 229 HD22 0.03 0.02 0.03 -0.04 7.74 7.78 3k9eA1 GLN 230 H 0.02 0.63 -0.28 -0.55 8.47 8.30 3k9eA1 GLN 230 HA 0.02 0.17 0.90 -0.75 4.36 4.70 3k9eA1 GLN 230 HB2 0.01 0.13 0.13 -0.04 2.15 2.38 3k9eA1 GLN 230 HB3 0.02 -0.04 0.17 -0.04 2.02 2.13 3k9eA1 GLN 230 HG2 0.02 -0.07 -0.15 -0.04 2.40 2.15 3k9eA1 GLN 230 HG3 0.01 -0.04 0.01 -0.04 2.39 2.33 3k9eA1 GLN 230 HE21 0.02 -0.02 0.01 -0.04 6.97 6.94 3k9eA1 GLN 230 HE22 0.02 -0.03 -0.12 -0.04 7.69 7.51 3k9eA1 GLY 231 H 0.03 0.13 -0.38 -0.55 8.43 7.67 3k9eA1 GLY 231 HA2 0.04 0.03 -0.02 -0.51 4.01 3.55 3k9eA1 GLY 231 HA3 0.04 0.42 0.56 -0.51 4.01 4.52 3k9eA1 ALA 232 H 0.09 0.44 0.31 -0.55 8.40 8.69 3k9eA1 ALA 232 HA -0.00 0.15 0.86 -0.75 4.34 4.60 3k9eA1 ALA 232 HB3 0.17 0.00 -0.02 -0.04 1.41 1.52 3k9eA1 SER 233 H -0.06 0.50 0.39 -0.55 8.46 8.75 3k9eA1 SER 233 HA -0.30 0.21 1.16 -0.75 4.49 4.81 3k9eA1 SER 233 HB2 0.04 -0.06 0.03 -0.04 3.95 3.92 3k9eA1 SER 233 HB3 -0.81 0.07 0.09 -0.04 3.93 3.24 3k9eA1 TYR 234 H -0.84 0.68 0.44 -0.55 8.29 8.02 3k9eA1 TYR 234 HA -0.44 0.25 1.03 -0.75 4.56 4.65 3k9eA1 TYR 234 HB2 -0.73 0.01 -0.08 -0.04 3.06 2.22 3k9eA1 TYR 234 HB3 -1.97 -0.07 0.06 -0.04 2.98 0.96 3k9eA1 TYR 234 HD2 -0.40 -0.04 -0.24 -0.04 7.15 6.44 3k9eA1 TYR 234 HE2 0.30 -0.01 -0.15 -0.04 6.85 6.94 3k9eA1 TYR 235 H -0.74 0.52 0.34 -0.55 8.29 7.86 3k9eA1 TYR 235 HA -0.26 0.18 1.07 -0.75 4.56 4.79 3k9eA1 TYR 235 HB2 -0.23 -0.02 0.14 -0.04 3.06 2.91 3k9eA1 TYR 235 HB3 -0.14 0.05 0.00 -0.04 2.98 2.86 3k9eA1 TYR 235 HD2 -0.16 0.12 -0.14 -0.04 7.15 6.93 3k9eA1 TYR 235 HE2 -0.08 -0.04 -0.11 -0.04 6.85 6.58 3k9eA1 SER 236 H -0.00 0.83 0.42 -0.55 8.46 9.16 3k9eA1 SER 236 HA -0.02 0.33 0.70 -0.75 4.49 4.74 3k9eA1 SER 236 HB2 0.12 0.15 0.30 -0.04 3.95 4.48 3k9eA1 SER 236 HB3 -0.00 -0.01 -0.05 -0.04 3.93 3.83 3k9eA1 ALA 237 H 0.07 0.29 0.23 -0.55 8.40 8.44 3k9eA1 ALA 237 HA 0.06 0.09 0.48 -0.75 4.34 4.22 3k9eA1 ALA 237 HB3 0.06 0.02 0.12 -0.04 1.41 1.57 3k9eA1 ASN 238 H 0.11 0.04 -0.06 -0.55 8.53 8.07 3k9eA1 ASN 238 HA 0.09 0.10 0.47 -0.75 4.76 4.67 3k9eA1 ASN 238 HB2 0.16 -0.03 0.04 -0.04 2.88 3.01 3k9eA1 ASN 238 HB3 0.11 -0.01 0.04 -0.04 2.79 2.89 3k9eA1 ASN 238 HD21 0.09 0.04 0.04 -0.04 7.03 7.15 3k9eA1 ASN 238 HD22 0.12 -0.01 0.03 -0.04 7.74 7.84 3k9eA1 GLU 239 H 0.17 0.09 -0.23 -0.55 8.60 8.09 3k9eA1 GLU 239 HA 0.15 0.19 0.55 -0.75 4.29 4.42 3k9eA1 GLU 239 HB2 0.28 -0.07 0.08 -0.04 2.09 2.34 3k9eA1 GLU 239 HB3 0.20 0.13 -0.19 -0.04 1.99 2.08 3k9eA1 GLU 239 HG2 0.31 -0.08 -0.19 -0.04 2.34 2.35 3k9eA1 GLU 239 HG3 0.49 0.01 -0.29 -0.04 2.34 2.51 3k9eA1 GLN 240 H 0.20 0.27 0.16 -0.55 8.47 8.56 3k9eA1 GLN 240 HA -0.17 0.28 0.78 -0.75 4.36 4.50 3k9eA1 GLN 240 HB2 0.04 0.10 0.04 -0.04 2.15 2.28 3k9eA1 GLN 240 HB3 0.08 -0.05 0.03 -0.04 2.02 2.04 3k9eA1 GLN 240 HG2 0.02 -0.05 -0.33 -0.04 2.40 2.00 3k9eA1 GLN 240 HG3 -0.58 0.08 0.07 -0.04 2.39 1.92 3k9eA1 GLN 240 HE21 0.21 -0.04 -0.03 -0.04 6.97 7.06 3k9eA1 GLN 240 HE22 0.20 0.07 -0.02 -0.04 7.69 7.90 3k9eA1 PHE 241 H -0.60 0.56 0.37 -0.55 8.34 8.12 3k9eA1 PHE 241 HA 0.12 0.09 0.55 -0.75 4.62 4.63 3k9eA1 PHE 241 HB2 0.13 0.01 0.15 -0.04 3.15 3.41 3k9eA1 PHE 241 HB3 0.11 0.11 -0.11 -0.04 3.06 3.13 3k9eA1 PHE 241 HD2 -0.06 0.03 -0.34 -0.04 7.28 6.87 3k9eA1 PHE 241 HE2 -0.42 0.01 -0.19 -0.04 7.38 6.74 3k9eA1 PHE 241 HZ -0.40 0.07 -0.83 -0.04 7.32 6.12 3k9eA1 HIS 242 H 0.45 0.23 0.23 -0.55 8.41 8.78 3k9eA1 HIS 242 HA 0.01 0.22 1.13 -0.75 4.63 5.23 3k9eA1 HIS 242 HB2 0.05 -0.02 -0.04 -0.04 3.26 3.21 3k9eA1 HIS 242 HB3 0.01 0.14 0.09 -0.04 3.20 3.41 3k9eA1 HIS 242 HD2 0.05 -0.06 -0.08 -0.04 6.97 6.84 3k9eA1 HIS 242 HE1 0.07 -0.01 -0.09 -0.04 7.75 7.67 3k9eA1 VAL 243 H 0.16 0.67 0.40 -0.55 8.24 8.92 3k9eA1 VAL 243 HA 0.13 0.14 0.92 -0.75 4.13 4.57 3k9eA1 VAL 243 HB 0.06 0.09 0.05 -0.04 2.12 2.27 3k9eA1 VAL 243 HG13 0.25 -0.02 -0.21 -0.04 0.97 0.95 3k9eA1 VAL 243 HG23 0.14 0.01 -0.07 -0.04 0.95 1.00 3k9eA1 GLU 244 H -0.00 0.13 0.13 -0.55 8.60 8.30 3k9eA1 GLU 244 HA 0.01 0.14 0.54 -0.75 4.29 4.23 3k9eA1 GLU 244 HB2 -0.04 0.02 0.03 -0.04 2.09 2.06 3k9eA1 GLU 244 HB3 -0.01 0.07 0.04 -0.04 1.99 2.05 3k9eA1 GLU 244 HG2 0.01 0.02 -0.05 -0.04 2.34 2.29 3k9eA1 GLU 244 HG3 0.02 -0.06 -0.01 -0.04 2.34 2.25 3k9eA1 SER 245 H -0.01 0.11 -0.08 -0.55 8.46 7.94 3k9eA1 SER 245 HA -0.05 0.07 0.43 -0.75 4.49 4.19 3k9eA1 SER 245 HB2 0.06 0.13 0.04 -0.04 3.95 4.15 3k9eA1 SER 245 HB3 0.03 -0.44 -0.37 -0.04 3.93 3.11 3k9eA1 TYR 246 H 0.15 0.13 0.11 -0.55 8.29 8.13 3k9eA1 TYR 246 HA 0.14 0.17 0.67 -0.75 4.56 4.79 3k9eA1 TYR 246 HB2 0.22 -0.06 0.08 -0.04 3.06 3.26 3k9eA1 TYR 246 HB3 0.30 0.10 -0.07 -0.04 2.98 3.27 3k9eA1 TYR 246 HD2 0.11 0.04 -0.09 -0.04 7.15 7.16 3k9eA1 TYR 246 HE2 0.04 -0.02 -0.09 -0.04 6.85 6.75 3k9eA1 PRO 247 HA 0.13 0.02 0.55 -0.51 4.44 4.63 3k9eA1 PRO 247 HB2 0.09 0.00 0.01 -0.04 2.28 2.33 3k9eA1 PRO 247 HB3 0.09 0.00 0.08 -0.04 2.02 2.15 3k9eA1 PRO 247 HG2 0.14 0.03 0.15 -0.04 2.03 2.32 3k9eA1 PRO 247 HG3 0.10 0.01 0.09 -0.04 2.03 2.19 3k9eA1 PRO 247 HD2 0.32 0.08 0.23 -0.04 3.68 4.27 3k9eA1 PRO 247 HD3 0.15 0.21 0.17 -0.04 3.65 4.14 3k9eA1 VAL 248 H 0.12 0.24 0.23 -0.55 8.24 8.28 3k9eA1 VAL 248 HA 0.13 0.13 0.60 -0.75 4.13 4.24 3k9eA1 VAL 248 HB 0.13 0.01 -0.01 -0.04 2.12 2.20 3k9eA1 VAL 248 HG13 0.30 0.03 -0.46 -0.04 0.97 0.80 3k9eA1 VAL 248 HG23 0.09 0.04 -0.25 -0.04 0.95 0.79 3k9eA1 GLU 249 H 0.07 0.18 0.07 -0.55 8.60 8.37 3k9eA1 GLU 249 HA 0.04 0.04 0.58 -0.75 4.29 4.19 3k9eA1 GLU 249 HB2 0.03 0.02 0.17 -0.04 2.09 2.27 3k9eA1 GLU 249 HB3 0.01 0.07 -0.02 -0.04 1.99 2.01 3k9eA1 GLU 249 HG2 0.03 -0.04 -0.01 -0.04 2.34 2.28 3k9eA1 GLU 249 HG3 0.02 0.01 0.01 -0.04 2.34 2.34 3k9eA1 GLU 250 H 0.04 0.14 0.17 -0.55 8.60 8.40 3k9eA1 GLU 250 HA 0.03 0.07 0.29 -0.75 4.29 3.93 3k9eA1 GLU 250 HB2 0.05 0.02 0.03 -0.04 2.09 2.15 3k9eA1 GLU 250 HB3 0.04 -0.02 0.10 -0.04 1.99 2.06 3k9eA1 GLU 250 HG2 0.05 0.03 -0.34 -0.04 2.34 2.04 3k9eA1 GLU 250 HG3 0.05 -0.02 -0.12 -0.04 2.34 2.21 3k9eA1 VAL 251 H 0.01 0.69 0.20 -0.55 8.24 8.59 3k9eA1 VAL 251 HA -0.03 0.12 0.86 -0.75 4.13 4.32 3k9eA1 VAL 251 HB -0.02 0.16 -0.25 -0.04 2.12 1.97 3k9eA1 VAL 251 HG13 -0.10 -0.05 -0.21 -0.04 0.97 0.57 3k9eA1 VAL 251 HG23 -0.03 0.05 -0.15 -0.04 0.95 0.79 3k9eA1 ASP 252 H 0.03 0.56 0.16 -0.55 8.40 8.60 3k9eA1 ASP 252 HA 0.16 0.10 0.64 -0.75 4.63 4.78 3k9eA1 ASP 252 HB2 0.07 0.07 -0.23 -0.04 2.71 2.59 3k9eA1 ASP 252 HB3 0.04 0.43 0.10 -0.04 2.70 3.23 3k9eA1 PRO 253 HA 0.06 0.12 0.66 -0.51 4.44 4.77 3k9eA1 PRO 253 HB2 0.06 -0.03 0.08 -0.04 2.28 2.34 3k9eA1 PRO 253 HB3 0.06 0.06 0.03 -0.04 2.02 2.12 3k9eA1 PRO 253 HG2 0.09 0.04 -0.13 -0.04 2.03 1.99 3k9eA1 PRO 253 HG3 0.08 0.06 -0.02 -0.04 2.03 2.11 3k9eA1 PRO 253 HD2 0.15 0.15 0.14 -0.04 3.68 4.09 3k9eA1 PRO 253 HD3 0.11 0.19 -0.05 -0.04 3.65 3.86 3k9eA1 THR 254 H 0.12 0.19 -0.27 -0.55 8.28 7.76 3k9eA1 THR 254 HA 0.11 0.05 0.29 -0.75 4.39 4.10 3k9eA1 THR 254 HB 0.15 -0.03 -0.04 -0.04 4.32 4.36 3k9eA1 THR 254 HG23 0.22 0.02 -0.01 -0.04 1.22 1.40 3k9eA1 GLY 255 H 0.06 0.21 -0.42 -0.55 8.43 7.74 3k9eA1 GLY 255 HA2 0.06 0.10 0.87 -0.51 4.01 4.54 3k9eA1 GLY 255 HA3 0.05 0.30 0.23 -0.51 4.01 4.09 3k9eA1 ALA 256 H 0.06 0.24 -0.20 -0.55 8.40 7.95 3k9eA1 ALA 256 HA 0.05 0.15 0.41 -0.75 4.34 4.20 3k9eA1 ALA 256 HB3 0.05 0.05 0.11 -0.04 1.41 1.58 3k9eA1 GLY 257 H 0.05 0.25 -0.18 -0.55 8.43 8.00 3k9eA1 GLY 257 HA2 0.04 0.06 0.39 -0.51 4.01 3.99 3k9eA1 GLY 257 HA3 0.01 0.06 0.23 -0.51 4.01 3.80 3k9eA1 ASP 258 H 0.08 0.15 -0.47 -0.55 8.40 7.62 3k9eA1 ASP 258 HA 0.18 0.04 0.42 -0.75 4.63 4.52 3k9eA1 ASP 258 HB2 0.09 0.21 0.02 -0.04 2.71 2.99 3k9eA1 ASP 258 HB3 0.16 -0.01 -0.03 -0.04 2.70 2.79 3k9eA1 CYS 259 H 0.09 0.55 -0.14 -0.55 8.50 8.46 3k9eA1 CYS 259 HA 0.01 0.06 0.36 -0.75 4.58 4.26 3k9eA1 CYS 259 HB2 0.05 0.06 0.06 -0.04 2.97 3.10 3k9eA1 CYS 259 HB3 0.00 0.01 -0.11 -0.04 2.97 2.83 3k9eA1 PHE 260 H 0.23 0.54 -0.19 -0.55 8.34 8.37 3k9eA1 PHE 260 HA 0.07 0.12 0.35 -0.75 4.62 4.40 3k9eA1 PHE 260 HB2 0.05 0.05 0.08 -0.04 3.15 3.28 3k9eA1 PHE 260 HB3 0.05 0.06 0.10 -0.04 3.06 3.23 3k9eA1 PHE 260 HD2 0.07 0.05 -0.37 -0.04 7.28 6.99 3k9eA1 PHE 260 HE2 -0.02 0.01 -0.19 -0.04 7.38 7.14 3k9eA1 PHE 260 HZ -0.01 0.01 -0.16 -0.04 7.32 7.13 3k9eA1 GLY 261 H 0.36 0.45 -0.26 -0.55 8.43 8.43 3k9eA1 GLY 261 HA2 0.44 -0.02 0.28 -0.51 4.01 4.20 3k9eA1 GLY 261 HA3 0.34 0.07 0.23 -0.51 4.01 4.14 3k9eA1 GLY 262 H 0.12 0.58 -0.22 -0.55 8.43 8.37 3k9eA1 GLY 262 HA2 -0.98 -0.02 0.30 -0.51 4.01 2.81 3k9eA1 GLY 262 HA3 -0.47 0.13 0.27 -0.51 4.01 3.42 3k9eA1 ALA 263 H -0.05 0.62 -0.31 -0.55 8.40 8.12 3k9eA1 ALA 263 HA -0.15 0.06 0.36 -0.75 4.34 3.86 3k9eA1 ALA 263 HB3 -0.09 0.01 -0.00 -0.04 1.41 1.28 3k9eA1 TRP 264 H 0.10 0.63 -0.04 -0.55 7.97 8.12 3k9eA1 TRP 264 HA -0.12 -0.01 0.31 -0.75 4.62 4.05 3k9eA1 TRP 264 HB2 -0.12 -0.04 -0.01 -0.04 3.23 3.02 3k9eA1 TRP 264 HB3 0.07 0.09 0.09 -0.04 3.23 3.43 3k9eA1 TRP 264 HD1 0.13 0.04 -0.28 -0.04 7.22 7.06 3k9eA1 TRP 264 HE1 0.18 0.01 -0.15 -0.04 10.20 10.20 3k9eA1 TRP 264 HE3 0.00 0.04 -0.33 -0.04 7.59 7.26 3k9eA1 TRP 264 HZ2 0.34 0.01 -0.10 -0.04 7.44 7.65 3k9eA1 TRP 264 HZ3 0.09 0.02 -0.09 -0.04 7.13 7.11 3k9eA1 TRP 264 HH2 -0.12 -0.10 -0.04 -0.04 7.19 6.88 3k9eA1 ILE 265 H 0.18 0.63 -0.18 -0.55 8.25 8.33 3k9eA1 ILE 265 HA -0.05 -0.00 0.30 -0.75 4.18 3.67 3k9eA1 ILE 265 HB -0.05 0.10 0.04 -0.04 1.89 1.93 3k9eA1 ILE 265 HG12 0.41 0.12 -0.01 -0.04 1.49 1.97 3k9eA1 ILE 265 HG13 0.32 -0.05 -0.10 -0.04 1.21 1.33 3k9eA1 ILE 265 HG23 -0.32 -0.00 -0.22 -0.04 0.93 0.35 3k9eA1 ILE 265 HD13 0.39 -0.02 -0.11 -0.04 0.88 1.10 3k9eA1 ALA 266 H -0.23 0.62 -0.13 -0.55 8.40 8.11 3k9eA1 ALA 266 HA -0.22 0.04 0.41 -0.75 4.34 3.81 3k9eA1 ALA 266 HB3 -0.24 0.01 0.10 -0.04 1.41 1.23 3k9eA1 CYS 267 H -0.38 0.77 -0.10 -0.55 8.50 8.24 3k9eA1 CYS 267 HA -0.89 0.04 0.38 -0.75 4.58 3.35 3k9eA1 CYS 267 HB2 -0.56 0.14 0.12 -0.04 2.97 2.64 3k9eA1 CYS 267 HB3 -1.10 -0.17 -0.03 -0.04 2.97 1.63 3k9eA1 ARG 268 H -0.53 0.58 -0.22 -0.55 8.46 7.73 3k9eA1 ARG 268 HA -0.29 0.06 0.45 -0.75 4.34 3.79 3k9eA1 ARG 268 HB2 -0.31 0.14 0.07 -0.04 1.90 1.76 3k9eA1 ARG 268 HB3 -0.18 -0.05 -0.01 -0.04 1.80 1.52 3k9eA1 ARG 268 HG2 -1.31 0.13 0.02 -0.04 1.67 0.47 3k9eA1 ARG 268 HG3 -0.96 -0.07 -0.09 -0.04 1.67 0.51 3k9eA1 ARG 268 HD2 -0.38 0.20 -0.11 -0.04 3.22 2.89 3k9eA1 ARG 268 HD3 -1.03 -0.13 -0.19 -0.04 3.22 1.82 3k9eA1 GLN 269 H -0.24 0.43 -0.31 -0.55 8.47 7.81 3k9eA1 GLN 269 HA -0.06 0.01 0.46 -0.75 4.36 4.01 3k9eA1 GLN 269 HB2 -0.16 0.19 0.18 -0.04 2.15 2.33 3k9eA1 GLN 269 HB3 -0.08 -0.02 0.04 -0.04 2.02 1.92 3k9eA1 GLN 269 HG2 -0.14 0.26 0.04 -0.04 2.40 2.53 3k9eA1 GLN 269 HG3 -0.10 -0.06 -0.07 -0.04 2.39 2.12 3k9eA1 GLN 269 HE21 0.05 -0.04 -0.05 -0.04 6.97 6.89 3k9eA1 GLN 269 HE22 -0.01 0.07 0.00 -0.04 7.69 7.71 3k9eA1 LEU 270 H -0.26 0.30 -0.35 -0.55 8.37 7.52 3k9eA1 LEU 270 HA -0.07 0.11 0.56 -0.75 4.35 4.20 3k9eA1 LEU 270 HB2 -0.44 0.02 0.11 -0.04 1.64 1.29 3k9eA1 LEU 270 HB3 -0.03 -0.11 0.14 -0.04 1.64 1.60 3k9eA1 LEU 270 HG -0.23 0.20 -0.05 -0.04 1.64 1.53 3k9eA1 LEU 270 HD13 -0.30 -0.01 -0.03 -0.04 0.93 0.55 3k9eA1 LEU 270 HD23 -0.08 0.01 -0.03 -0.04 0.89 0.75 3k9eA1 GLY 271 H -0.06 0.36 -0.60 -0.55 8.43 7.58 3k9eA1 GLY 271 HA2 0.01 0.04 0.24 -0.51 4.01 3.78 3k9eA1 GLY 271 HA3 0.04 0.08 0.67 -0.51 4.01 4.29 3k9eA1 PHE 272 H 0.14 0.49 0.01 -0.55 8.34 8.44 3k9eA1 PHE 272 HA -0.16 -0.01 0.42 -0.75 4.62 4.12 3k9eA1 PHE 272 HB2 -0.33 0.05 -0.22 -0.04 3.15 2.61 3k9eA1 PHE 272 HB3 -0.28 -0.15 -0.09 -0.04 3.06 2.51 3k9eA1 PHE 272 HD2 -0.37 -0.06 -0.34 -0.04 7.28 6.48 3k9eA1 PHE 272 HE2 -1.19 0.02 -0.07 -0.04 7.38 6.10 3k9eA1 PHE 272 HZ -0.33 -0.01 -0.03 -0.04 7.32 6.92 3k9eA1 ASP 273 H -0.08 0.02 0.16 -0.55 8.40 7.96 3k9eA1 ASP 273 HA -0.02 0.24 0.54 -0.75 4.63 4.63 3k9eA1 ASP 273 HB2 0.01 -0.06 0.15 -0.04 2.71 2.77 3k9eA1 ASP 273 HB3 -0.03 0.15 0.12 -0.04 2.70 2.90 3k9eA1 ALA 274 H -0.02 0.19 0.10 -0.55 8.40 8.12 3k9eA1 ALA 274 HA -0.08 0.16 0.27 -0.75 4.34 3.93 3k9eA1 ALA 274 HB3 -0.42 0.03 0.01 -0.04 1.41 0.99 3k9eA1 HIS 275 H -0.01 0.08 -0.21 -0.55 8.41 7.72 3k9eA1 HIS 275 HA -0.13 0.10 0.32 -0.75 4.63 4.17 3k9eA1 HIS 275 HB2 -0.22 -0.04 0.03 -0.04 3.26 2.99 3k9eA1 HIS 275 HB3 -0.26 0.07 -0.06 -0.04 3.20 2.90 3k9eA1 HIS 275 HD2 -0.27 -0.04 -0.00 -0.04 6.97 6.61 3k9eA1 HIS 275 HE1 -0.54 0.04 -0.04 -0.04 7.75 7.17 3k9eA1 ARG 276 H 0.03 0.08 -0.21 -0.55 8.46 7.80 3k9eA1 ARG 276 HA 0.11 0.08 0.38 -0.75 4.34 4.15 3k9eA1 ARG 276 HB2 -0.13 -0.04 0.09 -0.04 1.90 1.77 3k9eA1 ARG 276 HB3 -0.13 0.05 0.05 -0.04 1.80 1.72 3k9eA1 ARG 276 HG2 -0.34 0.01 -0.10 -0.04 1.67 1.20 3k9eA1 ARG 276 HG3 -0.09 -0.00 0.02 -0.04 1.67 1.56 3k9eA1 ARG 276 HD2 -0.49 -0.02 0.00 -0.04 3.22 2.67 3k9eA1 ARG 276 HD3 -1.58 0.04 -0.03 -0.04 3.22 1.60 3k9eA1 ALA 277 H 0.01 0.57 -0.28 -0.55 8.40 8.15 3k9eA1 ALA 277 HA -0.07 0.03 0.26 -0.75 4.34 3.81 3k9eA1 ALA 277 HB3 -0.73 0.05 -0.09 -0.04 1.41 0.60 3k9eA1 LEU 278 H 0.37 0.53 -0.32 -0.55 8.37 8.40 3k9eA1 LEU 278 HA 0.54 0.01 0.30 -0.75 4.35 4.44 3k9eA1 LEU 278 HB2 0.62 0.11 0.01 -0.04 1.64 2.34 3k9eA1 LEU 278 HB3 0.49 0.07 -0.01 -0.04 1.64 2.14 3k9eA1 LEU 278 HG 0.28 -0.05 -0.19 -0.04 1.64 1.64 3k9eA1 LEU 278 HD13 0.18 -0.01 -0.16 -0.04 0.93 0.90 3k9eA1 LEU 278 HD23 0.12 0.00 -0.28 -0.04 0.89 0.69 3k9eA1 GLN 279 H 0.28 0.45 -0.26 -0.55 8.47 8.39 3k9eA1 GLN 279 HA 0.24 -0.00 0.39 -0.75 4.36 4.23 3k9eA1 GLN 279 HB2 0.22 -0.01 0.09 -0.04 2.15 2.40 3k9eA1 GLN 279 HB3 0.32 0.16 0.18 -0.04 2.02 2.65 3k9eA1 GLN 279 HG2 0.22 0.01 -0.27 -0.04 2.40 2.32 3k9eA1 GLN 279 HG3 0.24 -0.02 -0.01 -0.04 2.39 2.56 3k9eA1 GLN 279 HE21 0.10 -0.01 -0.04 -0.04 6.97 6.98 3k9eA1 GLN 279 HE22 0.16 0.01 -0.03 -0.04 7.69 7.79 3k9eA1 TYR 280 H 0.47 0.56 -0.13 -0.55 8.29 8.64 3k9eA1 TYR 280 HA 0.08 0.03 0.40 -0.75 4.56 4.31 3k9eA1 TYR 280 HB2 0.04 0.10 0.07 -0.04 3.06 3.22 3k9eA1 TYR 280 HB3 -0.03 -0.00 -0.08 -0.04 2.98 2.83 3k9eA1 TYR 280 HD2 0.10 0.03 -0.03 -0.04 7.15 7.21 3k9eA1 TYR 280 HE2 0.11 -0.02 -0.02 -0.04 6.85 6.88 3k9eA1 ALA 281 H 0.09 0.65 -0.19 -0.55 8.40 8.40 3k9eA1 ALA 281 HA -0.23 0.03 0.35 -0.75 4.34 3.73 3k9eA1 ALA 281 HB3 -0.78 0.02 0.03 -0.04 1.41 0.63 3k9eA1 ASN 282 H 0.02 0.67 -0.19 -0.55 8.53 8.48 3k9eA1 ASN 282 HA 0.34 -0.06 0.32 -0.75 4.76 4.60 3k9eA1 ASN 282 HB2 0.22 0.08 0.07 -0.04 2.88 3.21 3k9eA1 ASN 282 HB3 0.25 0.15 0.11 -0.04 2.79 3.25 3k9eA1 ASN 282 HD21 -0.31 0.30 -0.03 -0.04 7.03 6.95 3k9eA1 ASN 282 HD22 -0.21 -0.01 -0.06 -0.04 7.74 7.42 3k9eA1 ALA 283 H 0.21 0.56 -0.21 -0.55 8.40 8.42 3k9eA1 ALA 283 HA 0.06 -0.01 0.39 -0.75 4.34 4.03 3k9eA1 ALA 283 HB3 -0.03 0.02 0.09 -0.04 1.41 1.44 3k9eA1 CYS 284 H -0.05 0.88 -0.07 -0.55 8.50 8.71 3k9eA1 CYS 284 HA -0.15 -0.00 0.33 -0.75 4.58 4.00 3k9eA1 CYS 284 HB2 -0.06 0.01 0.03 -0.04 2.97 2.91 3k9eA1 CYS 284 HB3 -0.06 0.09 0.08 -0.04 2.97 3.03 3k9eA1 GLY 285 H 0.05 0.65 -0.24 -0.55 8.43 8.34 3k9eA1 GLY 285 HA2 0.09 0.00 0.47 -0.51 4.01 4.06 3k9eA1 GLY 285 HA3 0.21 -0.00 0.28 -0.51 4.01 3.99 3k9eA1 ALA 286 H 0.02 0.51 -0.16 -0.55 8.40 8.22 3k9eA1 ALA 286 HA 0.04 -0.05 0.38 -0.75 4.34 3.96 3k9eA1 ALA 286 HB3 -0.01 0.03 0.08 -0.04 1.41 1.47 3k9eA1 LEU 287 H -0.36 0.54 -0.19 -0.55 8.37 7.81 3k9eA1 LEU 287 HA -0.27 -0.01 0.37 -0.75 4.35 3.69 3k9eA1 LEU 287 HB2 -0.27 0.11 0.07 -0.04 1.64 1.50 3k9eA1 LEU 287 HB3 -0.20 0.02 -0.08 -0.04 1.64 1.35 3k9eA1 LEU 287 HG -1.24 0.01 -0.05 -0.04 1.64 0.32 3k9eA1 LEU 287 HD13 -0.27 -0.01 -0.23 -0.04 0.93 0.38 3k9eA1 LEU 287 HD23 -0.17 -0.01 -0.05 -0.04 0.89 0.61 3k9eA1 ALA 288 H -0.08 0.32 -0.29 -0.55 8.40 7.81 3k9eA1 ALA 288 HA -0.04 0.22 0.51 -0.75 4.34 4.27 3k9eA1 ALA 288 HB3 0.00 -0.02 0.03 -0.04 1.41 1.37 3k9eA1 VAL 289 H -0.00 0.38 -0.10 -0.55 8.24 7.96 3k9eA1 VAL 289 HA 0.02 0.29 0.39 -0.75 4.13 4.08 3k9eA1 VAL 289 HB 0.04 -0.20 -0.05 -0.04 2.12 1.87 3k9eA1 VAL 289 HG13 0.04 -0.01 0.03 -0.04 0.97 0.99 3k9eA1 VAL 289 HG23 0.03 0.07 -0.05 -0.04 0.95 0.96 3k9eA1 THR 290 H -0.02 0.31 -0.45 -0.55 8.28 7.57 3k9eA1 THR 290 HA 0.01 0.21 0.44 -0.75 4.39 4.29 3k9eA1 THR 290 HB 0.01 -0.10 0.14 -0.04 4.32 4.32 3k9eA1 THR 290 HG23 0.02 0.03 0.00 -0.04 1.22 1.23 3k9eA1 ARG 291 H -0.02 0.42 -0.50 -0.55 8.46 7.81 3k9eA1 ARG 291 HA -0.04 0.10 0.99 -0.75 4.34 4.64 3k9eA1 ARG 291 HB2 -0.03 0.10 -0.06 -0.04 1.90 1.87 3k9eA1 ARG 291 HB3 -0.05 0.10 -0.14 -0.04 1.80 1.67 3k9eA1 ARG 291 HG2 -0.03 -0.09 0.01 -0.04 1.67 1.52 3k9eA1 ARG 291 HG3 -0.03 -0.03 -0.35 -0.04 1.67 1.22 3k9eA1 ARG 291 HD2 -0.03 0.07 -0.03 -0.04 3.22 3.19 3k9eA1 ARG 291 HD3 -0.03 0.13 -0.01 -0.04 3.22 3.27 3k9eA1 ARG 292 H -0.07 0.09 0.11 -0.55 8.46 8.03 3k9eA1 ARG 292 HA -0.04 0.04 0.48 -0.75 4.34 4.07 3k9eA1 ARG 292 HB2 -0.11 -0.02 0.06 -0.04 1.90 1.80 3k9eA1 ARG 292 HB3 -0.10 -0.02 -0.04 -0.04 1.80 1.60 3k9eA1 ARG 292 HG2 -0.17 0.05 -0.07 -0.04 1.67 1.43 3k9eA1 ARG 292 HG3 -0.11 -0.00 -0.02 -0.04 1.67 1.49 3k9eA1 ARG 292 HD2 -0.10 -0.03 -0.01 -0.04 3.22 3.05 3k9eA1 ARG 292 HD3 -0.14 0.03 -0.03 -0.04 3.22 3.03 3k9eA1 GLY 293 H -0.03 0.01 -0.02 -0.55 8.43 7.85 3k9eA1 GLY 293 HA2 -0.23 -0.03 0.32 -0.51 4.01 3.56 3k9eA1 GLY 293 HA3 -0.28 0.25 0.79 -0.51 4.01 4.25 3k9eA1 PRO 294 HA 0.05 -0.07 0.09 -0.51 4.44 4.01 3k9eA1 PRO 294 HB2 0.06 0.37 0.14 -0.04 2.28 2.81 3k9eA1 PRO 294 HB3 0.07 -0.15 0.05 -0.04 2.02 1.95 3k9eA1 PRO 294 HG2 0.11 0.03 -0.01 -0.04 2.03 2.11 3k9eA1 PRO 294 HG3 0.11 -0.03 0.00 -0.04 2.03 2.07 3k9eA1 PRO 294 HD2 -0.01 0.19 0.09 -0.04 3.68 3.91 3k9eA1 PRO 294 HD3 -0.00 0.06 0.14 -0.04 3.65 3.81 3k9eA1 GLU 296 HA -0.02 -0.07 0.18 -0.75 4.29 3.63 3k9eA1 GLU 296 HB2 -0.10 0.26 -0.09 -0.04 2.09 2.12 3k9eA1 GLU 296 HB3 -0.07 -0.05 0.09 -0.04 1.99 1.92 3k9eA1 GLU 296 HG2 -0.18 -0.18 -0.01 -0.04 2.34 1.93 3k9eA1 GLU 296 HG3 -0.27 0.01 0.06 -0.04 2.34 2.10 3k9eA1 GLY 297 H -0.02 0.19 0.29 -0.55 8.43 8.34 3k9eA1 GLY 297 HA2 -0.03 0.20 0.79 -0.51 4.01 4.46 3k9eA1 GLY 297 HA3 -0.02 0.04 0.33 -0.51 4.01 3.85 3k9eA1 THR 298 H -0.02 0.05 -0.10 -0.55 8.28 7.67 3k9eA1 THR 298 HA -0.04 0.01 0.40 -0.75 4.39 4.01 3k9eA1 THR 298 HB -0.05 0.03 -0.05 -0.04 4.32 4.22 3k9eA1 THR 298 HG23 -0.02 -0.02 -0.07 -0.04 1.22 1.07 3k9eA1 SER 299 H -0.06 0.13 0.13 -0.55 8.46 8.11 3k9eA1 SER 299 HA -0.04 0.21 0.87 -0.75 4.49 4.77 3k9eA1 SER 299 HB2 -0.08 -0.06 -0.08 -0.04 3.95 3.69 3k9eA1 SER 299 HB3 -0.07 -0.03 0.01 -0.04 3.93 3.81 3k9eA1 ARG 300 H -0.03 0.11 0.14 -0.55 8.46 8.12 3k9eA1 ARG 300 HA -0.04 0.33 0.79 -0.75 4.34 4.67 3k9eA1 ARG 300 HB2 -0.02 -0.02 0.18 -0.04 1.90 2.00 3k9eA1 ARG 300 HB3 -0.02 0.08 0.07 -0.04 1.80 1.88 3k9eA1 ARG 300 HG2 -0.02 -0.05 0.12 -0.04 1.67 1.69 3k9eA1 ARG 300 HG3 -0.01 -0.03 -0.01 -0.04 1.67 1.58 3k9eA1 ARG 300 HD2 -0.01 0.04 0.03 -0.04 3.22 3.24 3k9eA1 ARG 300 HD3 -0.02 0.02 0.01 -0.04 3.22 3.20 3k9eA1 LEU 301 H -0.01 0.28 0.12 -0.55 8.37 8.22 3k9eA1 LEU 301 HA 0.06 0.04 0.20 -0.75 4.35 3.90 3k9eA1 LEU 301 HB2 0.02 0.11 0.18 -0.04 1.64 1.92 3k9eA1 LEU 301 HB3 0.06 -0.02 0.12 -0.04 1.64 1.77 3k9eA1 LEU 301 HG 0.20 -0.07 0.06 -0.04 1.64 1.79 3k9eA1 LEU 301 HD13 0.13 -0.00 0.02 -0.04 0.93 1.03 3k9eA1 LEU 301 HD23 0.02 0.05 0.05 -0.04 0.89 0.97 3k9eA1 GLU 303 HA -0.00 -0.07 0.33 -0.75 4.29 3.80 3k9eA1 GLU 303 HB2 -0.04 0.08 0.08 -0.04 2.09 2.17 3k9eA1 GLU 303 HB3 -0.04 0.03 -0.05 -0.04 1.99 1.90 3k9eA1 GLU 303 HG2 -0.01 -0.01 0.07 -0.04 2.34 2.35 3k9eA1 GLU 303 HG3 -0.01 -0.04 0.11 -0.04 2.34 2.35 3k9eA1 ILE 304 H -0.05 0.57 -0.64 -0.55 8.25 7.58 3k9eA1 ILE 304 HA -0.13 0.02 0.31 -0.75 4.18 3.64 3k9eA1 ILE 304 HB -0.08 0.11 0.06 -0.04 1.89 1.94 3k9eA1 ILE 304 HG12 -0.13 -0.05 -0.11 -0.04 1.49 1.16 3k9eA1 ILE 304 HG13 -0.08 0.09 -0.17 -0.04 1.21 1.01 3k9eA1 ILE 304 HG23 -0.34 -0.04 -0.14 -0.04 0.93 0.37 3k9eA1 ILE 304 HD13 -0.01 -0.01 -0.18 -0.04 0.88 0.65 3k9eA1 GLU 305 H -0.07 0.68 0.21 -0.55 8.60 8.87 3k9eA1 GLU 305 HA -0.22 0.03 0.49 -0.75 4.29 3.84 3k9eA1 GLU 305 HB2 -0.00 0.01 0.00 -0.04 2.09 2.06 3k9eA1 GLU 305 HB3 -0.01 -0.05 0.04 -0.04 1.99 1.93 3k9eA1 GLU 305 HG2 -0.01 -0.06 0.02 -0.04 2.34 2.25 3k9eA1 GLU 305 HG3 0.01 0.35 0.17 -0.04 2.34 2.83 3k9eA1 THR 306 H -0.01 0.21 -0.25 -0.55 8.28 7.68 3k9eA1 THR 306 HA -0.01 0.01 0.37 -0.75 4.39 4.01 3k9eA1 THR 306 HB 0.02 0.16 0.09 -0.04 4.32 4.55 3k9eA1 THR 306 HG23 0.01 -0.01 -0.12 -0.04 1.22 1.07 3k9eA1 PHE 307 H 0.08 0.59 -0.21 -0.55 8.34 8.25 3k9eA1 PHE 307 HA -0.06 0.01 0.37 -0.75 4.62 4.19 3k9eA1 PHE 307 HB2 -0.13 0.03 0.05 -0.04 3.15 3.06 3k9eA1 PHE 307 HB3 -0.23 0.12 0.12 -0.04 3.06 3.03 3k9eA1 PHE 307 HD2 -0.36 0.00 -0.13 -0.04 7.28 6.75 3k9eA1 PHE 307 HE2 -0.91 -0.03 -0.09 -0.04 7.38 6.31 3k9eA1 PHE 307 HZ -0.23 -0.01 -0.14 -0.04 7.32 6.89 3k9eA1 ILE 308 H -0.04 0.48 -0.18 -0.55 8.25 7.95 3k9eA1 ILE 308 HA -0.29 0.01 0.35 -0.75 4.18 3.49 3k9eA1 ILE 308 HB -0.12 0.07 0.21 -0.04 1.89 2.02 3k9eA1 ILE 308 HG12 -0.03 -0.05 -0.00 -0.04 1.49 1.36 3k9eA1 ILE 308 HG13 -0.13 0.31 0.11 -0.04 1.21 1.46 3k9eA1 ILE 308 HG23 0.01 -0.03 -0.16 -0.04 0.93 0.71 3k9eA1 ILE 308 HD13 -0.41 -0.05 -0.13 -0.04 0.88 0.25 3k9eA1 GLN 309 H -0.05 0.62 -0.06 -0.55 8.47 8.43 3k9eA1 GLN 309 HA -0.01 -0.04 0.33 -0.75 4.36 3.89 3k9eA1 GLN 309 HB2 -0.02 0.11 0.14 -0.04 2.15 2.34 3k9eA1 GLN 309 HB3 -0.01 -0.06 -0.00 -0.04 2.02 1.90 3k9eA1 GLN 309 HG2 -0.02 0.30 0.12 -0.04 2.40 2.76 3k9eA1 GLN 309 HG3 -0.01 -0.07 -0.01 -0.04 2.39 2.25 3k9eA1 GLN 309 HE21 0.01 -0.04 -0.02 -0.04 6.97 6.87 3k9eA1 GLN 309 HE22 -0.01 0.03 0.00 -0.04 7.69 7.67 3k9eA1 ARG 310 H -0.03 0.47 -0.23 -0.55 8.46 8.11 3k9eA1 ARG 310 HA -0.05 -0.06 0.30 -0.75 4.34 3.76 3k9eA1 ARG 310 HB2 -0.04 0.17 0.04 -0.04 1.90 2.02 3k9eA1 ARG 310 HB3 -0.13 -0.09 0.10 -0.04 1.80 1.64 3k9eA1 ARG 310 HG2 -0.04 -0.11 0.05 -0.04 1.67 1.52 3k9eA1 ARG 310 HG3 -0.03 0.41 0.14 -0.04 1.67 2.15 3k9eA1 ARG 310 HD2 -0.00 -0.05 -0.06 -0.04 3.22 3.07 3k9eA1 ARG 310 HD3 -0.02 0.02 -0.02 -0.04 3.22 3.16 3k9eA1 HIS 311 H 0.07 0.56 -0.83 -0.55 8.41 7.67 3k9eA1 HIS 311 HA -0.09 0.10 0.73 -0.75 4.63 4.62 3k9eA1 HIS 311 HB2 -0.11 0.15 0.12 -0.04 3.26 3.38 3k9eA1 HIS 311 HB3 0.04 -0.11 0.07 -0.04 3.20 3.15 3k9eA1 HIS 311 HD2 0.06 -0.06 0.00 -0.04 6.97 6.92 3k9eA1 HIS 311 HE1 -0.94 -0.07 -0.06 -0.04 7.75 6.64