============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 47 rings ring int. center anis. iso. TYR 5 0.840 9.300 -29.863 23.124 -99.200 -91.000 TRP 8 1.040 10.024 -20.245 22.084 -99.200 -91.000 TRP6 8 1.020 9.615 -19.168 20.029 -99.200 -91.000 HIS 19 0.900 25.896 -13.544 2.938 -99.200 -91.000 TYR 26 0.840 22.812 -2.965 11.045 -99.200 -91.000 TYR 30 0.840 27.932 -14.645 11.143 -99.200 -91.000 TRP 34 1.040 14.461 -24.766 10.287 -99.200 -91.000 TRP6 34 1.020 12.576 -23.773 11.298 -99.200 -91.000 TYR 37 0.840 10.418 -27.150 8.687 -99.200 -91.000 PHE 56 1.000 22.694 -14.619 21.929 -99.200 -91.000 HIS 68 0.900 2.237 -5.724 15.481 -99.200 -91.000 PHE 84 1.000 25.581 -19.331 24.881 -99.200 -91.000 TYR 85 0.840 23.824 -20.931 15.798 -99.200 -91.000 PHE 90 1.000 17.547 -12.727 4.392 -99.200 -91.000 TYR 93 0.840 13.571 -5.590 -1.420 -99.200 -91.000 TYR 99 0.840 13.161 -0.288 0.761 -99.200 -91.000 TYR 115 0.840 2.343 -0.689 3.870 -99.200 -91.000 TYR 126 0.840 2.662 -6.985 20.559 -99.200 -91.000 PHE 132 1.000 11.447 -4.450 24.633 -99.200 -91.000 HIS 134 0.900 13.681 -0.551 19.820 -99.200 -91.000 HIS 148 0.900 7.475 -0.440 -1.276 -99.200 -91.000 PHE 155 1.000 19.605 -5.858 13.363 -99.200 -91.000 TYR 166 0.840 24.181 3.855 18.424 -99.200 -91.000 HIS 169 0.900 24.682 11.899 27.689 -99.200 -91.000 PHE 174 1.000 22.622 7.652 26.708 -99.200 -91.000 TRP 178 1.040 17.339 8.494 15.681 -99.200 -91.000 TRP6 178 1.020 19.434 8.997 14.699 -99.200 -91.000 TYR 186 0.840 16.793 15.284 34.746 -99.200 -91.000 PHE 189 1.000 17.130 5.731 27.735 -99.200 -91.000 TRP 196 1.040 12.913 13.095 21.237 -99.200 -91.000 TRP6 196 1.020 12.379 15.276 21.982 -99.200 -91.000 PHE 198 1.000 6.391 6.843 14.910 -99.200 -91.000 TRP 203 1.040 13.629 15.709 9.929 -99.200 -91.000 TRP6 203 1.020 15.802 15.181 9.144 -99.200 -91.000 TYR 208 0.840 12.121 9.479 -0.275 -99.200 -91.000 TYR 213 0.840 17.960 17.297 16.131 -99.200 -91.000 TYR 222 0.840 19.249 18.795 27.809 -99.200 -91.000 TYR 229 0.840 16.522 23.733 15.890 -99.200 -91.000 TYR 242 0.840 7.273 20.230 11.405 -99.200 -91.000 TRP 249 1.040 10.667 15.189 17.699 -99.200 -91.000 TRP6 249 1.020 10.889 16.284 15.616 -99.200 -91.000 TRP 251 1.040 11.415 19.917 28.472 -99.200 -91.000 TRP6 251 1.020 13.603 19.974 27.601 -99.200 -91.000 PHE 259 1.000 5.261 4.641 20.104 -99.200 -91.000 HIS 263 0.900 -1.865 1.657 13.798 -99.200 -91.000 PHE 266 1.000 2.151 8.760 10.978 -99.200 -91.000 PHE 270 1.000 -1.608 2.654 3.841 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kfaA1 GLY 228 HA2 -0.13 -0.02 0.14 -0.51 4.01 3.49 3kfaA1 GLY 228 HA3 -0.18 -0.04 0.15 -0.51 4.01 3.43 3kfaA1 SER 229 H 0.00 0.33 0.17 -0.55 8.46 8.42 3kfaA1 SER 229 HA 0.01 0.15 0.68 -0.75 4.49 4.57 3kfaA1 SER 229 HB2 0.04 -0.05 -0.02 -0.04 3.95 3.88 3kfaA1 SER 229 HB3 0.02 -0.01 0.09 -0.04 3.93 3.99 3kfaA1 PRO 230 HA 0.04 0.12 0.14 -0.51 4.44 4.23 3kfaA1 PRO 230 HB2 0.03 0.01 0.04 -0.04 2.28 2.31 3kfaA1 PRO 230 HB3 0.02 0.04 0.09 -0.04 2.02 2.13 3kfaA1 PRO 230 HG2 0.02 0.04 0.08 -0.04 2.03 2.12 3kfaA1 PRO 230 HG3 0.02 0.06 0.07 -0.04 2.03 2.14 3kfaA1 PRO 230 HD2 0.02 0.09 0.17 -0.04 3.68 3.92 3kfaA1 PRO 230 HD3 0.02 0.15 0.23 -0.04 3.65 4.01 3kfaA1 ASN 231 H 0.06 0.06 -0.23 -0.55 8.53 7.88 3kfaA1 ASN 231 HA 0.04 0.26 0.86 -0.75 4.76 5.17 3kfaA1 ASN 231 HB2 0.04 -0.04 0.04 -0.04 2.88 2.87 3kfaA1 ASN 231 HB3 0.03 -0.00 0.16 -0.04 2.79 2.94 3kfaA1 ASN 231 HD21 0.02 0.00 -0.03 -0.04 7.03 6.98 3kfaA1 ASN 231 HD22 0.02 -0.01 -0.01 -0.04 7.74 7.69 3kfaA1 TYR 232 H 0.17 0.44 -0.25 -0.55 8.29 8.10 3kfaA1 TYR 232 HA 0.02 -0.01 0.48 -0.75 4.56 4.30 3kfaA1 TYR 232 HB2 0.01 -0.11 0.13 -0.04 3.06 3.04 3kfaA1 TYR 232 HB3 0.01 0.08 0.11 -0.04 2.98 3.14 3kfaA1 TYR 232 HD2 0.01 -0.03 -0.07 -0.04 7.15 7.02 3kfaA1 TYR 232 HE2 -0.01 -0.01 -0.06 -0.04 6.85 6.73 3kfaA1 ASP 233 H -0.41 0.26 0.17 -0.55 8.40 7.86 3kfaA1 ASP 233 HA -0.29 0.13 0.66 -0.75 4.63 4.38 3kfaA1 ASP 233 HB2 -0.07 0.15 -0.09 -0.04 2.71 2.66 3kfaA1 ASP 233 HB3 -0.10 -0.04 0.16 -0.04 2.70 2.68 3kfaA1 LYS 234 H -0.35 0.19 0.09 -0.55 8.42 7.80 3kfaA1 LYS 234 HA -0.51 0.10 0.20 -0.75 4.32 3.35 3kfaA1 LYS 234 HB2 -0.23 0.05 0.09 -0.04 1.87 1.73 3kfaA1 LYS 234 HB3 -0.11 0.00 0.10 -0.04 1.79 1.74 3kfaA1 LYS 234 HG2 -0.12 -0.11 0.07 -0.04 1.46 1.26 3kfaA1 LYS 234 HG3 -0.73 0.07 -0.19 -0.04 1.46 0.57 3kfaA1 LYS 234 HD2 -0.19 0.02 -0.01 -0.04 1.69 1.47 3kfaA1 LYS 234 HD3 -0.04 -0.01 0.02 -0.04 1.68 1.60 3kfaA1 LYS 234 HE2 0.12 -0.03 -0.01 -0.04 2.99 3.03 3kfaA1 LYS 234 HE3 -0.10 0.05 -0.03 -0.04 2.99 2.87 3kfaA1 TRP 235 H 0.07 -0.04 -0.30 -0.55 7.97 7.15 3kfaA1 TRP 235 HA -0.06 0.28 0.80 -0.75 4.62 4.88 3kfaA1 TRP 235 HB2 -0.07 -0.05 -0.01 -0.04 3.23 3.06 3kfaA1 TRP 235 HB3 -0.06 -0.07 -0.02 -0.04 3.23 3.04 3kfaA1 TRP 235 HD1 -0.05 -0.06 -0.04 -0.04 7.22 7.03 3kfaA1 TRP 235 HE1 -0.02 0.06 -0.02 -0.04 10.20 10.18 3kfaA1 TRP 235 HE3 -0.05 -0.10 -0.20 -0.04 7.59 7.20 3kfaA1 TRP 235 HZ2 -0.02 0.12 0.02 -0.04 7.44 7.52 3kfaA1 TRP 235 HZ3 -0.03 0.04 -0.51 -0.04 7.13 6.58 3kfaA1 TRP 235 HH2 -0.02 0.07 -0.03 -0.04 7.19 7.17 3kfaA1 GLU 236 H 0.00 0.21 -0.12 -0.55 8.60 8.15 3kfaA1 GLU 236 HA 0.05 0.15 0.57 -0.75 4.29 4.31 3kfaA1 GLU 236 HB2 -0.03 0.08 0.17 -0.04 2.09 2.27 3kfaA1 GLU 236 HB3 -0.00 0.01 0.03 -0.04 1.99 1.99 3kfaA1 GLU 236 HG2 0.04 -0.09 -0.01 -0.04 2.34 2.23 3kfaA1 GLU 236 HG3 0.00 0.05 0.01 -0.04 2.34 2.36 3kfaA1 MET 237 H -0.00 0.65 0.47 -0.55 8.47 9.04 3kfaA1 MET 237 HA 0.01 0.16 0.86 -0.75 4.52 4.79 3kfaA1 MET 237 HB2 -0.08 -0.02 -0.09 -0.04 2.15 1.92 3kfaA1 MET 237 HB3 -0.10 -0.03 0.01 -0.04 2.03 1.87 3kfaA1 MET 237 HG2 -0.06 0.04 -0.06 -0.04 2.63 2.51 3kfaA1 MET 237 HG3 -0.06 0.10 -0.30 -0.04 2.56 2.27 3kfaA1 MET 237 HE3 -1.01 -0.02 -0.11 -0.04 2.10 0.92 3kfaA1 GLU 238 H 0.01 0.15 0.13 -0.55 8.60 8.34 3kfaA1 GLU 238 HA -0.05 0.16 0.83 -0.75 4.29 4.48 3kfaA1 GLU 238 HB2 0.02 -0.03 0.09 -0.04 2.09 2.13 3kfaA1 GLU 238 HB3 -0.01 -0.06 0.05 -0.04 1.99 1.92 3kfaA1 GLU 238 HG2 0.03 0.03 0.01 -0.04 2.34 2.37 3kfaA1 GLU 238 HG3 0.02 0.03 0.01 -0.04 2.34 2.37 3kfaA1 ARG 239 H -0.14 0.21 0.16 -0.55 8.46 8.14 3kfaA1 ARG 239 HA -0.15 0.10 0.28 -0.75 4.34 3.81 3kfaA1 ARG 239 HB2 -0.18 -0.04 0.11 -0.04 1.90 1.75 3kfaA1 ARG 239 HB3 -0.22 0.05 0.01 -0.04 1.80 1.60 3kfaA1 ARG 239 HG2 -1.19 -0.00 0.03 -0.04 1.67 0.47 3kfaA1 ARG 239 HG3 -0.40 -0.04 0.09 -0.04 1.67 1.28 3kfaA1 ARG 239 HD2 -0.57 -0.05 0.00 -0.04 3.22 2.56 3kfaA1 ARG 239 HD3 -0.51 0.32 0.03 -0.04 3.22 3.02 3kfaA1 THR 240 H -0.03 0.03 -0.24 -0.55 8.28 7.49 3kfaA1 THR 240 HA 0.03 0.17 0.38 -0.75 4.39 4.21 3kfaA1 THR 240 HB 0.02 0.04 0.05 -0.04 4.32 4.39 3kfaA1 THR 240 HG23 -0.01 0.00 0.01 -0.04 1.22 1.18 3kfaA1 ASP 241 H 0.03 0.45 -0.56 -0.55 8.40 7.78 3kfaA1 ASP 241 HA 0.13 0.01 0.49 -0.75 4.63 4.51 3kfaA1 ASP 241 HB2 -0.01 0.20 0.01 -0.04 2.71 2.88 3kfaA1 ASP 241 HB3 0.17 -0.11 0.06 -0.04 2.70 2.78 3kfaA1 ILE 242 H 0.08 0.52 -0.36 -0.55 8.25 7.94 3kfaA1 ILE 242 HA 0.11 0.25 0.89 -0.75 4.18 4.68 3kfaA1 ILE 242 HB 0.16 0.09 0.00 -0.04 1.89 2.10 3kfaA1 ILE 242 HG12 0.01 -0.03 -0.22 -0.04 1.49 1.21 3kfaA1 ILE 242 HG13 0.06 -0.02 -0.21 -0.04 1.21 1.01 3kfaA1 ILE 242 HG23 0.01 -0.02 -0.40 -0.04 0.93 0.49 3kfaA1 ILE 242 HD13 -0.16 0.01 -0.30 -0.04 0.88 0.39 3kfaA1 THR 243 H 0.08 0.53 0.31 -0.55 8.28 8.65 3kfaA1 THR 243 HA 0.04 0.12 0.80 -0.75 4.39 4.60 3kfaA1 THR 243 HB 0.04 -0.12 0.16 -0.04 4.32 4.36 3kfaA1 THR 243 HG23 0.02 0.01 -0.20 -0.04 1.22 1.01 3kfaA1 MET 244 H 0.01 0.17 0.13 -0.55 8.47 8.23 3kfaA1 MET 244 HA -0.04 0.11 0.68 -0.75 4.52 4.52 3kfaA1 MET 244 HB2 -0.06 -0.04 0.11 -0.04 2.15 2.12 3kfaA1 MET 244 HB3 -0.16 0.08 -0.02 -0.04 2.03 1.88 3kfaA1 MET 244 HG2 -0.01 0.07 -0.14 -0.04 2.63 2.51 3kfaA1 MET 244 HG3 -0.09 -0.02 -0.06 -0.04 2.56 2.34 3kfaA1 MET 244 HE3 -0.46 0.00 -0.15 -0.04 2.10 1.45 3kfaA1 LYS 245 H 0.00 0.72 0.25 -0.55 8.42 8.84 3kfaA1 LYS 245 HA 0.07 0.14 0.77 -0.75 4.32 4.54 3kfaA1 LYS 245 HB2 -0.02 0.08 0.01 -0.04 1.87 1.90 3kfaA1 LYS 245 HB3 0.18 -0.12 0.15 -0.04 1.79 1.96 3kfaA1 LYS 245 HG2 0.04 0.05 -0.23 -0.04 1.46 1.28 3kfaA1 LYS 245 HG3 0.01 0.03 -0.43 -0.04 1.46 1.03 3kfaA1 LYS 245 HD2 -0.01 -0.00 -0.18 -0.04 1.69 1.45 3kfaA1 LYS 245 HD3 0.06 -0.02 -0.08 -0.04 1.68 1.60 3kfaA1 LYS 245 HE2 0.01 -0.00 -0.20 -0.04 2.99 2.76 3kfaA1 LYS 245 HE3 -0.01 -0.00 -0.19 -0.04 2.99 2.75 3kfaA1 HIS 246 H 0.09 0.07 0.15 -0.55 8.41 8.17 3kfaA1 HIS 246 HA 0.14 0.14 0.43 -0.75 4.63 4.58 3kfaA1 HIS 246 HB2 0.04 0.05 0.11 -0.04 3.26 3.42 3kfaA1 HIS 246 HB3 0.05 0.01 0.08 -0.04 3.20 3.29 3kfaA1 HIS 246 HD2 0.01 0.21 -0.13 -0.04 6.97 7.01 3kfaA1 HIS 246 HE1 0.01 0.02 0.01 -0.04 7.75 7.75 3kfaA1 LYS 247 H 0.13 0.09 0.20 -0.55 8.42 8.28 3kfaA1 LYS 247 HA -0.63 0.21 0.72 -0.75 4.32 3.87 3kfaA1 LYS 247 HB2 -0.22 0.01 0.13 -0.04 1.87 1.75 3kfaA1 LYS 247 HB3 -0.07 -0.08 0.12 -0.04 1.79 1.72 3kfaA1 LYS 247 HG2 -0.21 0.00 -0.08 -0.04 1.46 1.13 3kfaA1 LYS 247 HG3 -0.64 0.13 0.17 -0.04 1.46 1.08 3kfaA1 LYS 247 HD2 -0.06 -0.07 -0.06 -0.04 1.69 1.46 3kfaA1 LYS 247 HD3 -0.10 0.02 0.02 -0.04 1.68 1.58 3kfaA1 LYS 247 HE2 -0.16 0.01 -0.00 -0.04 2.99 2.79 3kfaA1 LYS 247 HE3 0.01 -0.02 0.00 -0.04 2.99 2.94 3kfaA1 LEU 248 H -0.26 0.86 0.44 -0.55 8.37 8.86 3kfaA1 LEU 248 HA -0.02 0.10 0.79 -0.75 4.35 4.46 3kfaA1 LEU 248 HB2 -0.10 0.05 -0.07 -0.04 1.64 1.48 3kfaA1 LEU 248 HB3 -0.11 -0.03 -0.01 -0.04 1.64 1.46 3kfaA1 LEU 248 HG -0.13 -0.02 -0.09 -0.04 1.64 1.35 3kfaA1 LEU 248 HD13 0.10 0.01 -0.20 -0.04 0.93 0.80 3kfaA1 LEU 248 HD23 -0.01 0.02 -0.09 -0.04 0.89 0.76 3kfaA1 GLY 249 H -0.08 0.20 0.14 -0.55 8.43 8.15 3kfaA1 GLY 249 HA2 -0.16 0.06 0.34 -0.51 4.01 3.74 3kfaA1 GLY 249 HA3 -0.12 0.11 0.38 -0.51 4.01 3.88 3kfaA1 GLY 250 H -0.02 0.19 -0.48 -0.55 8.43 7.58 3kfaA1 GLY 250 HA2 0.01 0.08 0.25 -0.51 4.01 3.83 3kfaA1 GLY 250 HA3 0.02 0.09 0.25 -0.51 4.01 3.87 3kfaA1 GLY 251 H -0.01 0.20 -0.31 -0.55 8.43 7.77 3kfaA1 GLY 251 HA2 -0.00 0.07 0.35 -0.51 4.01 3.92 3kfaA1 GLY 251 HA3 0.01 0.21 0.73 -0.51 4.01 4.45 3kfaA1 GLN 252 H 0.05 0.33 -0.50 -0.55 8.47 7.81 3kfaA1 GLN 252 HA -0.02 0.20 0.38 -0.75 4.36 4.17 3kfaA1 GLN 252 HB2 0.16 0.18 0.11 -0.04 2.15 2.56 3kfaA1 GLN 252 HB3 -0.00 -0.07 0.08 -0.04 2.02 1.98 3kfaA1 GLN 252 HG2 0.04 0.07 0.04 -0.04 2.40 2.52 3kfaA1 GLN 252 HG3 0.06 -0.02 0.06 -0.04 2.39 2.44 3kfaA1 GLN 252 HE21 0.02 -0.06 0.09 -0.04 6.97 6.97 3kfaA1 GLN 252 HE22 0.02 0.06 -0.02 -0.04 7.69 7.70 3kfaA1 TYR 253 H 0.13 0.02 -0.44 -0.55 8.29 7.44 3kfaA1 TYR 253 HA -0.08 0.17 0.74 -0.75 4.56 4.64 3kfaA1 TYR 253 HB2 -0.19 0.02 -0.01 -0.04 3.06 2.84 3kfaA1 TYR 253 HB3 -0.28 0.00 0.07 -0.04 2.98 2.73 3kfaA1 TYR 253 HD2 -1.00 -0.00 -0.10 -0.04 7.15 6.01 3kfaA1 TYR 253 HE2 -0.33 0.06 0.01 -0.04 6.85 6.54 3kfaA1 GLY 254 H 0.01 0.39 -0.36 -0.55 8.43 7.92 3kfaA1 GLY 254 HA2 0.02 0.09 0.32 -0.51 4.01 3.92 3kfaA1 GLY 254 HA3 0.05 0.10 0.44 -0.51 4.01 4.09 3kfaA1 GLU 255 H 0.09 0.18 0.15 -0.55 8.60 8.47 3kfaA1 GLU 255 HA 0.01 0.09 0.47 -0.75 4.29 4.10 3kfaA1 GLU 255 HB2 0.15 0.12 0.35 -0.04 2.09 2.66 3kfaA1 GLU 255 HB3 0.26 -0.04 0.23 -0.04 1.99 2.41 3kfaA1 GLU 255 HG2 0.08 -0.05 0.06 -0.04 2.34 2.39 3kfaA1 GLU 255 HG3 0.11 -0.04 0.08 -0.04 2.34 2.45 3kfaA1 VAL 256 H -0.14 0.49 0.10 -0.55 8.24 8.13 3kfaA1 VAL 256 HA 0.11 0.35 1.10 -0.75 4.13 4.93 3kfaA1 VAL 256 HB 0.03 0.00 -0.01 -0.04 2.12 2.10 3kfaA1 VAL 256 HG13 0.14 -0.02 -0.19 -0.04 0.97 0.86 3kfaA1 VAL 256 HG23 0.27 -0.00 -0.20 -0.04 0.95 0.98 3kfaA1 TYR 257 H 0.14 0.63 0.35 -0.55 8.29 8.86 3kfaA1 TYR 257 HA -0.07 0.13 1.03 -0.75 4.56 4.90 3kfaA1 TYR 257 HB2 -0.10 -0.02 -0.06 -0.04 3.06 2.85 3kfaA1 TYR 257 HB3 -0.09 0.16 -0.19 -0.04 2.98 2.82 3kfaA1 TYR 257 HD2 -0.03 0.16 -0.32 -0.04 7.15 6.92 3kfaA1 TYR 257 HE2 0.01 -0.04 -0.10 -0.04 6.85 6.68 3kfaA1 GLU 258 H -0.20 0.55 0.22 -0.55 8.60 8.62 3kfaA1 GLU 258 HA 0.01 0.19 0.92 -0.75 4.29 4.66 3kfaA1 GLU 258 HB2 -0.24 -0.02 0.13 -0.04 2.09 1.92 3kfaA1 GLU 258 HB3 -0.39 -0.14 0.13 -0.04 1.99 1.56 3kfaA1 GLU 258 HG2 -0.19 0.01 -0.09 -0.04 2.34 2.03 3kfaA1 GLU 258 HG3 -0.41 0.11 0.15 -0.04 2.34 2.15 3kfaA1 GLY 259 H -0.05 0.68 0.35 -0.55 8.43 8.85 3kfaA1 GLY 259 HA2 -0.02 0.20 0.70 -0.51 4.01 4.38 3kfaA1 GLY 259 HA3 -0.01 0.00 0.23 -0.51 4.01 3.73 3kfaA1 VAL 260 H 0.04 0.53 0.26 -0.55 8.24 8.52 3kfaA1 VAL 260 HA 0.07 0.28 0.86 -0.75 4.13 4.59 3kfaA1 VAL 260 HB 0.05 -0.05 0.05 -0.04 2.12 2.12 3kfaA1 VAL 260 HG13 0.07 -0.02 -0.42 -0.04 0.97 0.57 3kfaA1 VAL 260 HG23 -0.01 -0.01 -0.25 -0.04 0.95 0.64 3kfaA1 TRP 261 H 0.32 0.75 0.16 -0.55 7.97 8.65 3kfaA1 TRP 261 HA 0.08 0.20 0.71 -0.75 4.62 4.85 3kfaA1 TRP 261 HB2 0.08 0.05 0.01 -0.04 3.23 3.33 3kfaA1 TRP 261 HB3 0.12 -0.05 0.16 -0.04 3.23 3.42 3kfaA1 TRP 261 HD1 0.13 0.02 -0.05 -0.04 7.22 7.29 3kfaA1 TRP 261 HE1 0.24 -0.01 -0.03 -0.04 10.20 10.36 3kfaA1 TRP 261 HE3 0.04 0.00 -0.09 -0.04 7.59 7.50 3kfaA1 TRP 261 HZ2 0.09 0.01 -0.03 -0.04 7.44 7.48 3kfaA1 TRP 261 HZ3 -0.07 0.03 -0.05 -0.04 7.13 7.00 3kfaA1 TRP 261 HH2 -0.13 0.08 -0.01 -0.04 7.19 7.08 3kfaA1 LYS 262 H 0.33 0.74 0.33 -0.55 8.42 9.27 3kfaA1 LYS 262 HA 0.09 0.00 0.02 -0.75 4.32 3.67 3kfaA1 LYS 262 HB2 0.12 0.06 0.17 -0.04 1.87 2.19 3kfaA1 LYS 262 HB3 0.05 -0.01 -0.01 -0.04 1.79 1.78 3kfaA1 LYS 262 HG2 0.07 -0.06 -0.02 -0.04 1.46 1.40 3kfaA1 LYS 262 HG3 0.11 0.09 0.04 -0.04 1.46 1.67 3kfaA1 LYS 262 HD2 0.04 -0.04 -0.03 -0.04 1.69 1.62 3kfaA1 LYS 262 HD3 0.05 -0.04 -0.06 -0.04 1.68 1.58 3kfaA1 LYS 262 HE2 0.09 0.06 -0.30 -0.04 2.99 2.79 3kfaA1 LYS 262 HE3 0.06 -0.07 -0.01 -0.04 2.99 2.92 3kfaA1 LYS 263 H 0.12 0.14 -0.02 -0.55 8.42 8.11 3kfaA1 LYS 263 HA -0.20 0.07 0.31 -0.75 4.32 3.74 3kfaA1 LYS 263 HB2 -0.09 -0.01 0.11 -0.04 1.87 1.83 3kfaA1 LYS 263 HB3 -0.41 -0.00 0.03 -0.04 1.79 1.36 3kfaA1 LYS 263 HG2 -1.27 0.04 -0.14 -0.04 1.46 0.05 3kfaA1 LYS 263 HG3 -0.38 -0.00 0.08 -0.04 1.46 1.12 3kfaA1 LYS 263 HD2 -0.09 -0.02 0.01 -0.04 1.69 1.55 3kfaA1 LYS 263 HD3 -0.11 0.01 -0.02 -0.04 1.68 1.52 3kfaA1 LYS 263 HE2 -0.31 0.02 -0.03 -0.04 2.99 2.63 3kfaA1 LYS 263 HE3 -0.17 -0.01 0.00 -0.04 2.99 2.77 3kfaA1 TYR 264 H -0.25 0.25 -0.46 -0.55 8.29 7.29 3kfaA1 TYR 264 HA -0.24 0.22 0.83 -0.75 4.56 4.61 3kfaA1 TYR 264 HB2 -0.82 -0.01 -0.01 -0.04 3.06 2.18 3kfaA1 TYR 264 HB3 -0.42 0.01 0.09 -0.04 2.98 2.62 3kfaA1 TYR 264 HD2 -1.38 -0.01 -0.06 -0.04 7.15 5.66 3kfaA1 TYR 264 HE2 -0.19 -0.00 -0.04 -0.04 6.85 6.57 3kfaA1 SER 265 H -0.05 0.36 -0.16 -0.55 8.46 8.07 3kfaA1 SER 265 HA 0.01 -0.02 0.25 -0.75 4.49 3.98 3kfaA1 SER 265 HB2 -0.01 0.12 -0.01 -0.04 3.95 4.01 3kfaA1 SER 265 HB3 -0.01 -0.07 0.15 -0.04 3.93 3.97 3kfaA1 LEU 266 H 0.11 0.28 -0.14 -0.55 8.37 8.07 3kfaA1 LEU 266 HA 0.06 0.19 0.94 -0.75 4.35 4.77 3kfaA1 LEU 266 HB2 0.04 0.14 -0.15 -0.04 1.64 1.63 3kfaA1 LEU 266 HB3 0.24 -0.12 0.02 -0.04 1.64 1.73 3kfaA1 LEU 266 HG 0.15 0.24 -0.21 -0.04 1.64 1.78 3kfaA1 LEU 266 HD13 0.06 -0.01 0.05 -0.04 0.93 0.99 3kfaA1 LEU 266 HD23 0.25 -0.03 -0.07 -0.04 0.89 1.00 3kfaA1 THR 267 H 0.01 0.15 0.17 -0.55 8.28 8.07 3kfaA1 THR 267 HA -0.06 0.20 0.85 -0.75 4.39 4.63 3kfaA1 THR 267 HB -0.17 -0.05 0.15 -0.04 4.32 4.21 3kfaA1 THR 267 HG23 -0.86 0.02 -0.00 -0.04 1.22 0.33 3kfaA1 VAL 268 H -0.03 0.69 0.32 -0.55 8.24 8.67 3kfaA1 VAL 268 HA 0.18 0.11 0.75 -0.75 4.13 4.42 3kfaA1 VAL 268 HB 0.08 0.19 0.04 -0.04 2.12 2.39 3kfaA1 VAL 268 HG13 0.22 0.01 -0.32 -0.04 0.97 0.84 3kfaA1 VAL 268 HG23 0.05 -0.03 -0.41 -0.04 0.95 0.51 3kfaA1 ALA 269 H 0.15 0.64 0.11 -0.55 8.40 8.75 3kfaA1 ALA 269 HA 0.15 0.26 0.97 -0.75 4.34 4.97 3kfaA1 ALA 269 HB3 0.16 -0.02 -0.02 -0.04 1.41 1.50 3kfaA1 VAL 270 H 0.07 0.54 0.27 -0.55 8.24 8.57 3kfaA1 VAL 270 HA -0.01 0.32 1.09 -0.75 4.13 4.78 3kfaA1 VAL 270 HB -0.09 -0.04 -0.05 -0.04 2.12 1.90 3kfaA1 VAL 270 HG13 -0.48 0.00 -0.27 -0.04 0.97 0.18 3kfaA1 VAL 270 HG23 -0.07 -0.00 -0.42 -0.04 0.95 0.42 3kfaA1 LYS 271 H 0.05 0.65 0.38 -0.55 8.42 8.93 3kfaA1 LYS 271 HA 0.16 0.34 1.11 -0.75 4.32 5.17 3kfaA1 LYS 271 HB2 0.05 -0.03 0.08 -0.04 1.87 1.93 3kfaA1 LYS 271 HB3 0.05 -0.08 0.19 -0.04 1.79 1.91 3kfaA1 LYS 271 HG2 0.38 -0.02 -0.21 -0.04 1.46 1.57 3kfaA1 LYS 271 HG3 0.18 0.07 0.03 -0.04 1.46 1.70 3kfaA1 LYS 271 HD2 -0.01 0.01 -0.04 -0.04 1.69 1.62 3kfaA1 LYS 271 HD3 -0.15 -0.03 -0.05 -0.04 1.68 1.41 3kfaA1 LYS 271 HE2 0.19 -0.04 -0.09 -0.04 2.99 3.01 3kfaA1 LYS 271 HE3 0.11 0.02 -0.05 -0.04 2.99 3.03 3kfaA1 THR 272 H 0.22 0.59 0.36 -0.55 8.28 8.90 3kfaA1 THR 272 HA 0.24 0.47 1.19 -0.75 4.39 5.54 3kfaA1 THR 272 HB 0.09 -0.02 -0.06 -0.04 4.32 4.29 3kfaA1 THR 272 HG23 -0.28 0.01 -0.29 -0.04 1.22 0.62 3kfaA1 LEU 273 H -0.03 0.64 0.24 -0.55 8.37 8.67 3kfaA1 LEU 273 HA -0.02 0.08 0.79 -0.75 4.35 4.44 3kfaA1 LEU 273 HB2 -0.56 0.07 -0.05 -0.04 1.64 1.06 3kfaA1 LEU 273 HB3 -0.65 -0.01 0.16 -0.04 1.64 1.10 3kfaA1 LEU 273 HG -0.03 0.07 -0.14 -0.04 1.64 1.50 3kfaA1 LEU 273 HD13 -0.03 -0.03 0.06 -0.04 0.93 0.89 3kfaA1 LEU 273 HD23 -0.34 -0.03 -0.15 -0.04 0.89 0.34 3kfaA1 LYS 274 H 0.02 0.15 0.12 -0.55 8.42 8.15 3kfaA1 LYS 274 HA -0.02 0.09 0.42 -0.75 4.32 4.06 3kfaA1 LYS 274 HB2 0.01 -0.03 0.12 -0.04 1.87 1.94 3kfaA1 LYS 274 HB3 -0.01 0.03 0.01 -0.04 1.79 1.79 3kfaA1 LYS 274 HG2 0.03 -0.01 -0.03 -0.04 1.46 1.41 3kfaA1 LYS 274 HG3 0.01 0.03 -0.00 -0.04 1.46 1.46 3kfaA1 LYS 274 HD2 -0.02 0.03 0.02 -0.04 1.69 1.68 3kfaA1 LYS 274 HD3 0.01 -0.04 -0.14 -0.04 1.68 1.47 3kfaA1 LYS 274 HE2 -0.04 -0.00 -0.07 -0.04 2.99 2.84 3kfaA1 LYS 274 HE3 -0.03 0.02 -0.04 -0.04 2.99 2.90 3kfaA1 GLU 275 H 0.03 0.03 -0.00 -0.55 8.60 8.11 3kfaA1 GLU 275 HA 0.02 0.28 0.78 -0.75 4.29 4.61 3kfaA1 GLU 275 HB2 0.02 -0.05 0.01 -0.04 2.09 2.02 3kfaA1 GLU 275 HB3 0.02 0.02 -0.04 -0.04 1.99 1.95 3kfaA1 GLU 275 HG2 0.01 0.06 -0.04 -0.04 2.34 2.33 3kfaA1 GLU 275 HG3 0.00 0.04 -0.22 -0.04 2.34 2.12 3kfaA1 ASP 276 H 0.04 0.20 0.10 -0.55 8.40 8.19 3kfaA1 ASP 276 HA 0.20 0.13 0.57 -0.75 4.63 4.78 3kfaA1 ASP 276 HB2 0.07 0.03 0.14 -0.04 2.71 2.91 3kfaA1 ASP 276 HB3 0.04 -0.00 0.26 -0.04 2.70 2.96 3kfaA1 THR 277 H 0.01 0.29 0.07 -0.55 8.28 8.10 3kfaA1 THR 277 HA -0.00 0.31 0.91 -0.75 4.39 4.86 3kfaA1 THR 277 HB -0.01 -0.05 0.16 -0.04 4.32 4.39 3kfaA1 THR 277 HG23 0.01 0.02 -0.23 -0.04 1.22 0.97 3kfaA1 MET 278 H -0.02 0.22 0.16 -0.55 8.47 8.29 3kfaA1 MET 278 HA -0.03 0.13 0.41 -0.75 4.52 4.28 3kfaA1 MET 278 HB2 -0.02 0.01 0.13 -0.04 2.15 2.23 3kfaA1 MET 278 HB3 -0.02 0.04 0.10 -0.04 2.03 2.10 3kfaA1 MET 278 HG2 -0.02 0.04 0.07 -0.04 2.63 2.68 3kfaA1 MET 278 HG3 -0.01 -0.02 0.09 -0.04 2.56 2.57 3kfaA1 MET 278 HE3 -0.01 0.01 0.03 -0.04 2.10 2.08 3kfaA1 GLU 279 H -0.03 0.05 -0.37 -0.55 8.60 7.70 3kfaA1 GLU 279 HA -0.02 0.09 0.43 -0.75 4.29 4.03 3kfaA1 GLU 279 HB2 -0.04 0.02 -0.04 -0.04 2.09 1.99 3kfaA1 GLU 279 HB3 -0.01 0.05 0.05 -0.04 1.99 2.04 3kfaA1 GLU 279 HG2 -0.01 0.07 0.03 -0.04 2.34 2.38 3kfaA1 GLU 279 HG3 -0.02 -0.10 0.03 -0.04 2.34 2.21 3kfaA1 VAL 280 H -0.10 0.50 -0.32 -0.55 8.24 7.77 3kfaA1 VAL 280 HA -0.28 0.03 0.46 -0.75 4.13 3.58 3kfaA1 VAL 280 HB -0.17 0.11 0.07 -0.04 2.12 2.09 3kfaA1 VAL 280 HG13 -0.43 0.00 -0.11 -0.04 0.97 0.39 3kfaA1 VAL 280 HG23 -0.42 -0.04 0.09 -0.04 0.95 0.54 3kfaA1 GLU 281 H -0.07 0.43 -0.23 -0.55 8.60 8.18 3kfaA1 GLU 281 HA -0.06 0.07 0.32 -0.75 4.29 3.86 3kfaA1 GLU 281 HB2 -0.04 0.01 0.13 -0.04 2.09 2.15 3kfaA1 GLU 281 HB3 -0.04 0.02 0.13 -0.04 1.99 2.06 3kfaA1 GLU 281 HG2 -0.04 -0.02 -0.17 -0.04 2.34 2.07 3kfaA1 GLU 281 HG3 -0.04 0.01 0.03 -0.04 2.34 2.30 3kfaA1 GLU 282 H -0.03 0.21 -0.12 -0.55 8.60 8.11 3kfaA1 GLU 282 HA -0.04 0.07 0.46 -0.75 4.29 4.02 3kfaA1 GLU 282 HB2 -0.03 -0.00 0.09 -0.04 2.09 2.10 3kfaA1 GLU 282 HB3 -0.01 0.08 0.09 -0.04 1.99 2.11 3kfaA1 GLU 282 HG2 -0.04 0.01 -0.04 -0.04 2.34 2.23 3kfaA1 GLU 282 HG3 -0.06 -0.03 -0.07 -0.04 2.34 2.14 3kfaA1 PHE 283 H 0.08 0.39 -0.21 -0.55 8.34 8.04 3kfaA1 PHE 283 HA -0.09 0.03 0.40 -0.75 4.62 4.21 3kfaA1 PHE 283 HB2 -0.12 0.05 0.07 -0.04 3.15 3.10 3kfaA1 PHE 283 HB3 -0.23 0.08 0.11 -0.04 3.06 2.97 3kfaA1 PHE 283 HD2 -0.07 0.01 -0.17 -0.04 7.28 7.00 3kfaA1 PHE 283 HE2 0.08 0.04 -0.37 -0.04 7.38 7.08 3kfaA1 PHE 283 HZ 0.11 0.15 -0.36 -0.04 7.32 7.18 3kfaA1 LEU 284 H 0.00 0.67 -0.10 -0.55 8.37 8.40 3kfaA1 LEU 284 HA -0.04 0.02 0.46 -0.75 4.35 4.03 3kfaA1 LEU 284 HB2 -0.06 0.11 0.12 -0.04 1.64 1.77 3kfaA1 LEU 284 HB3 -0.05 -0.04 0.03 -0.04 1.64 1.54 3kfaA1 LEU 284 HG -0.13 0.13 0.07 -0.04 1.64 1.67 3kfaA1 LEU 284 HD13 -0.07 -0.01 -0.04 -0.04 0.93 0.76 3kfaA1 LEU 284 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.83 3kfaA1 LYS 285 H -0.07 0.47 -0.18 -0.55 8.42 8.09 3kfaA1 LYS 285 HA -0.08 0.03 0.50 -0.75 4.32 4.02 3kfaA1 LYS 285 HB2 -0.05 0.00 0.13 -0.04 1.87 1.91 3kfaA1 LYS 285 HB3 -0.07 0.08 0.17 -0.04 1.79 1.94 3kfaA1 LYS 285 HG2 -0.04 -0.00 -0.12 -0.04 1.46 1.25 3kfaA1 LYS 285 HG3 -0.04 -0.02 0.05 -0.04 1.46 1.40 3kfaA1 LYS 285 HD2 -0.04 -0.01 -0.02 -0.04 1.69 1.58 3kfaA1 LYS 285 HD3 -0.03 -0.00 -0.01 -0.04 1.68 1.60 3kfaA1 LYS 285 HE2 -0.04 0.00 -0.00 -0.04 2.99 2.90 3kfaA1 LYS 285 HE3 -0.04 -0.06 -0.08 -0.04 2.99 2.77 3kfaA1 GLU 286 H -0.15 0.61 -0.16 -0.55 8.60 8.36 3kfaA1 GLU 286 HA -0.19 0.00 0.44 -0.75 4.29 3.79 3kfaA1 GLU 286 HB2 -0.20 -0.02 0.10 -0.04 2.09 1.93 3kfaA1 GLU 286 HB3 -0.34 0.18 0.19 -0.04 1.99 1.97 3kfaA1 GLU 286 HG2 -0.33 0.01 -0.30 -0.04 2.34 1.67 3kfaA1 GLU 286 HG3 -0.25 -0.05 -0.01 -0.04 2.34 1.99 3kfaA1 ALA 287 H -0.27 0.52 -0.11 -0.55 8.40 7.99 3kfaA1 ALA 287 HA -0.31 0.00 0.41 -0.75 4.34 3.69 3kfaA1 ALA 287 HB3 -0.21 0.02 0.06 -0.04 1.41 1.24 3kfaA1 ALA 288 H -0.17 0.54 -0.26 -0.55 8.40 7.96 3kfaA1 ALA 288 HA -0.20 -0.00 0.37 -0.75 4.34 3.76 3kfaA1 ALA 288 HB3 -0.10 0.01 0.10 -0.04 1.41 1.38 3kfaA1 VAL 289 H -0.18 0.58 -0.09 -0.55 8.24 8.00 3kfaA1 VAL 289 HA -0.18 0.03 0.49 -0.75 4.13 3.72 3kfaA1 VAL 289 HB -0.27 0.09 0.16 -0.04 2.12 2.05 3kfaA1 VAL 289 HG13 -0.67 -0.02 -0.14 -0.04 0.97 0.10 3kfaA1 VAL 289 HG23 -0.07 0.02 0.03 -0.04 0.95 0.89 3kfaA1 MET 290 H -0.29 0.57 -0.12 -0.55 8.47 8.09 3kfaA1 MET 290 HA -0.26 0.00 0.42 -0.75 4.52 3.93 3kfaA1 MET 290 HB2 -0.34 0.08 0.12 -0.04 2.15 1.96 3kfaA1 MET 290 HB3 -0.29 -0.07 0.07 -0.04 2.03 1.70 3kfaA1 MET 290 HG2 -0.26 -0.04 0.01 -0.04 2.63 2.30 3kfaA1 MET 290 HG3 -0.29 0.19 0.07 -0.04 2.56 2.49 3kfaA1 MET 290 HE3 -0.18 -0.01 -0.09 -0.04 2.10 1.78 3kfaA1 LYS 291 H -0.40 0.43 -0.31 -0.55 8.42 7.57 3kfaA1 LYS 291 HA -0.80 0.05 0.56 -0.75 4.32 3.37 3kfaA1 LYS 291 HB2 -0.32 0.15 0.08 -0.04 1.87 1.74 3kfaA1 LYS 291 HB3 -0.30 -0.08 0.02 -0.04 1.79 1.39 3kfaA1 LYS 291 HG2 -2.40 -0.06 -0.02 -0.04 1.46 -1.07 3kfaA1 LYS 291 HG3 -0.83 0.22 0.02 -0.04 1.46 0.83 3kfaA1 LYS 291 HD2 -0.30 0.02 -0.06 -0.04 1.69 1.31 3kfaA1 LYS 291 HD3 -0.34 -0.07 -0.04 -0.04 1.68 1.19 3kfaA1 LYS 291 HE2 -0.43 -0.06 -0.10 -0.04 2.99 2.36 3kfaA1 LYS 291 HE3 -0.33 0.01 -0.19 -0.04 2.99 2.43 3kfaA1 GLU 292 H -0.17 0.39 -0.36 -0.55 8.60 7.92 3kfaA1 GLU 292 HA 0.02 0.08 0.69 -0.75 4.29 4.33 3kfaA1 GLU 292 HB2 -0.05 -0.04 0.05 -0.04 2.09 2.02 3kfaA1 GLU 292 HB3 -0.09 0.13 0.16 -0.04 1.99 2.14 3kfaA1 GLU 292 HG2 -0.03 -0.04 -0.00 -0.04 2.34 2.23 3kfaA1 GLU 292 HG3 -0.01 -0.03 -0.14 -0.04 2.34 2.13 3kfaA1 ILE 293 H -0.10 0.30 -0.01 -0.55 8.25 7.89 3kfaA1 ILE 293 HA 0.20 0.13 0.85 -0.75 4.18 4.60 3kfaA1 ILE 293 HB 0.16 -0.09 -0.04 -0.04 1.89 1.89 3kfaA1 ILE 293 HG12 -0.20 0.20 0.06 -0.04 1.49 1.51 3kfaA1 ILE 293 HG13 -0.10 0.04 0.02 -0.04 1.21 1.12 3kfaA1 ILE 293 HG23 -0.13 0.00 -0.09 -0.04 0.93 0.68 3kfaA1 ILE 293 HD13 -0.29 -0.04 -0.10 -0.04 0.88 0.41 3kfaA1 LYS 294 H 0.12 0.21 0.10 -0.55 8.42 8.30 3kfaA1 LYS 294 HA -0.04 0.14 0.67 -0.75 4.32 4.33 3kfaA1 LYS 294 HB2 0.06 0.17 -0.22 -0.04 1.87 1.83 3kfaA1 LYS 294 HB3 0.02 -0.03 0.01 -0.04 1.79 1.75 3kfaA1 LYS 294 HG2 -0.06 -0.07 -0.30 -0.04 1.46 0.99 3kfaA1 LYS 294 HG3 -0.01 0.01 -0.01 -0.04 1.46 1.42 3kfaA1 LYS 294 HD2 0.07 0.07 -0.05 -0.04 1.69 1.74 3kfaA1 LYS 294 HD3 0.02 -0.05 -0.06 -0.04 1.68 1.55 3kfaA1 LYS 294 HE2 -0.01 -0.06 -0.07 -0.04 2.99 2.81 3kfaA1 LYS 294 HE3 0.03 0.03 -0.04 -0.04 2.99 2.97 3kfaA1 HIS 295 H -0.10 0.40 0.13 -0.55 8.41 8.31 3kfaA1 HIS 295 HA -0.34 0.17 0.63 -0.75 4.63 4.34 3kfaA1 HIS 295 HB2 -1.18 0.13 -0.26 -0.04 3.26 1.91 3kfaA1 HIS 295 HB3 -0.34 -0.07 -0.09 -0.04 3.20 2.66 3kfaA1 HIS 295 HD2 -0.32 0.05 0.06 -0.04 6.97 6.72 3kfaA1 HIS 295 HE1 -0.11 0.03 -0.13 -0.04 7.75 7.49 3kfaA1 PRO 296 HA -0.11 0.12 0.45 -0.51 4.44 4.39 3kfaA1 PRO 296 HB2 -0.13 0.04 -0.01 -0.04 2.28 2.14 3kfaA1 PRO 296 HB3 -0.14 0.04 0.12 -0.04 2.02 1.99 3kfaA1 PRO 296 HG2 -0.56 0.01 0.07 -0.04 2.03 1.52 3kfaA1 PRO 296 HG3 -0.31 0.06 0.08 -0.04 2.03 1.82 3kfaA1 PRO 296 HD2 -1.53 0.10 0.23 -0.04 3.68 2.43 3kfaA1 PRO 296 HD3 -0.42 0.16 0.14 -0.04 3.65 3.49 3kfaA1 ASN 297 H 0.51 0.03 -0.39 -0.55 8.53 8.13 3kfaA1 ASN 297 HA 0.01 0.29 0.93 -0.75 4.76 5.24 3kfaA1 ASN 297 HB2 0.12 -0.09 0.12 -0.04 2.88 2.98 3kfaA1 ASN 297 HB3 -0.01 0.03 0.24 -0.04 2.79 3.00 3kfaA1 ASN 297 HD21 -0.07 -0.08 0.00 -0.04 7.03 6.84 3kfaA1 ASN 297 HD22 -0.07 0.46 0.16 -0.04 7.74 8.25 3kfaA1 LEU 298 H 0.04 0.51 -0.21 -0.55 8.37 8.16 3kfaA1 LEU 298 HA -0.02 0.15 0.86 -0.75 4.35 4.59 3kfaA1 LEU 298 HB2 -0.03 -0.03 0.02 -0.04 1.64 1.55 3kfaA1 LEU 298 HB3 -0.04 0.13 -0.07 -0.04 1.64 1.62 3kfaA1 LEU 298 HG -0.09 -0.14 -0.21 -0.04 1.64 1.17 3kfaA1 LEU 298 HD13 0.05 0.00 -0.15 -0.04 0.93 0.79 3kfaA1 LEU 298 HD23 -0.01 0.01 -0.00 -0.04 0.89 0.85 3kfaA1 VAL 299 H -0.04 0.49 0.11 -0.55 8.24 8.25 3kfaA1 VAL 299 HA -0.02 -0.01 0.29 -0.75 4.13 3.63 3kfaA1 VAL 299 HB -0.04 -0.01 -0.07 -0.04 2.12 1.96 3kfaA1 VAL 299 HG13 -0.11 0.01 -0.00 -0.04 0.97 0.82 3kfaA1 VAL 299 HG23 -0.03 -0.01 -0.13 -0.04 0.95 0.74 3kfaA1 GLN 300 H 0.00 0.04 0.15 -0.55 8.47 8.11 3kfaA1 GLN 300 HA -0.02 0.22 0.66 -0.75 4.36 4.48 3kfaA1 GLN 300 HB2 0.01 0.07 0.08 -0.04 2.15 2.28 3kfaA1 GLN 300 HB3 0.04 -0.15 0.15 -0.04 2.02 2.03 3kfaA1 GLN 300 HG2 0.07 -0.08 -0.02 -0.04 2.40 2.33 3kfaA1 GLN 300 HG3 0.11 0.20 -0.32 -0.04 2.39 2.33 3kfaA1 GLN 300 HE21 0.17 0.07 0.10 -0.04 6.97 7.26 3kfaA1 GLN 300 HE22 0.25 0.47 0.14 -0.04 7.69 8.51 3kfaA1 LEU 301 H -0.05 0.28 0.22 -0.55 8.37 8.28 3kfaA1 LEU 301 HA -0.05 0.04 0.66 -0.75 4.35 4.25 3kfaA1 LEU 301 HB2 -0.24 0.00 0.09 -0.04 1.64 1.45 3kfaA1 LEU 301 HB3 -0.24 0.11 0.07 -0.04 1.64 1.54 3kfaA1 LEU 301 HG -0.17 -0.03 -0.23 -0.04 1.64 1.17 3kfaA1 LEU 301 HD13 -0.20 0.02 0.01 -0.04 0.93 0.72 3kfaA1 LEU 301 HD23 -1.15 -0.02 -0.22 -0.04 0.89 -0.53 3kfaA1 LEU 302 H 0.05 0.73 0.51 -0.55 8.37 9.11 3kfaA1 LEU 302 HA 0.25 0.18 0.92 -0.75 4.35 4.94 3kfaA1 LEU 302 HB2 -0.03 -0.00 -0.14 -0.04 1.64 1.42 3kfaA1 LEU 302 HB3 0.03 -0.04 -0.04 -0.04 1.64 1.54 3kfaA1 LEU 302 HG 0.11 -0.02 -0.22 -0.04 1.64 1.48 3kfaA1 LEU 302 HD13 0.23 -0.01 -0.25 -0.04 0.93 0.86 3kfaA1 LEU 302 HD23 0.20 0.03 -0.09 -0.04 0.89 0.99 3kfaA1 GLY 303 H 0.05 0.38 0.35 -0.55 8.43 8.67 3kfaA1 GLY 303 HA2 0.38 0.19 0.48 -0.51 4.01 4.55 3kfaA1 GLY 303 HA3 -0.03 0.03 0.37 -0.51 4.01 3.87 3kfaA1 VAL 304 H 0.10 0.70 0.35 -0.55 8.24 8.84 3kfaA1 VAL 304 HA 0.06 0.15 0.86 -0.75 4.13 4.45 3kfaA1 VAL 304 HB 0.07 0.06 0.08 -0.04 2.12 2.28 3kfaA1 VAL 304 HG13 -0.12 -0.01 -0.13 -0.04 0.97 0.66 3kfaA1 VAL 304 HG23 0.06 -0.02 -0.22 -0.04 0.95 0.73 3kfaA1 CYS 305 H 0.15 0.64 0.23 -0.55 8.50 8.98 3kfaA1 CYS 305 HA -0.02 0.14 0.81 -0.75 4.58 4.76 3kfaA1 CYS 305 HB2 -0.23 -0.07 0.32 -0.04 2.97 2.95 3kfaA1 CYS 305 HB3 -0.24 0.03 0.18 -0.04 2.97 2.89 3kfaA1 THR 306 H 0.06 0.16 0.03 -0.55 8.28 7.98 3kfaA1 THR 306 HA 0.40 0.25 0.99 -0.75 4.39 5.28 3kfaA1 THR 306 HB 0.18 0.02 0.13 -0.04 4.32 4.60 3kfaA1 THR 306 HG23 0.27 -0.01 -0.20 -0.04 1.22 1.24 3kfaA1 ARG 307 H 0.00 0.10 0.04 -0.55 8.46 8.05 3kfaA1 ARG 307 HA 0.05 0.15 0.61 -0.75 4.34 4.40 3kfaA1 ARG 307 HB2 -0.03 0.00 0.06 -0.04 1.90 1.89 3kfaA1 ARG 307 HB3 -0.01 0.03 0.07 -0.04 1.80 1.85 3kfaA1 ARG 307 HG2 0.01 0.05 0.01 -0.04 1.67 1.70 3kfaA1 ARG 307 HG3 0.01 -0.13 0.02 -0.04 1.67 1.52 3kfaA1 ARG 307 HD2 -0.02 -0.01 0.00 -0.04 3.22 3.15 3kfaA1 ARG 307 HD3 -0.01 0.01 0.01 -0.04 3.22 3.19 3kfaA1 GLU 308 H -0.14 0.24 -0.15 -0.55 8.60 8.00 3kfaA1 GLU 308 HA -0.10 0.08 0.45 -0.75 4.29 3.97 3kfaA1 GLU 308 HB2 -0.14 0.04 0.07 -0.04 2.09 2.01 3kfaA1 GLU 308 HB3 -0.08 0.07 -0.26 -0.04 1.99 1.69 3kfaA1 GLU 308 HG2 -0.15 -0.21 -0.18 -0.04 2.34 1.76 3kfaA1 GLU 308 HG3 -0.24 0.28 -0.42 -0.04 2.34 1.92 3kfaA1 PRO 309 HA -1.27 -0.02 0.39 -0.51 4.44 3.03 3kfaA1 PRO 309 HB2 -0.22 0.05 -0.00 -0.04 2.28 2.07 3kfaA1 PRO 309 HB3 -0.26 0.09 -0.01 -0.04 2.02 1.80 3kfaA1 PRO 309 HG2 -0.09 0.01 0.07 -0.04 2.03 1.97 3kfaA1 PRO 309 HG3 -0.04 -0.02 -0.03 -0.04 2.03 1.90 3kfaA1 PRO 309 HD2 -0.19 0.11 0.17 -0.04 3.68 3.74 3kfaA1 PRO 309 HD3 -0.14 0.11 0.14 -0.04 3.65 3.73 3kfaA1 PRO 310 HA -0.28 0.14 0.51 -0.51 4.44 4.29 3kfaA1 PRO 310 HB2 0.05 0.02 -0.10 -0.04 2.28 2.21 3kfaA1 PRO 310 HB3 -0.06 -0.03 0.11 -0.04 2.02 2.01 3kfaA1 PRO 310 HG2 -0.14 0.00 0.07 -0.04 2.03 1.92 3kfaA1 PRO 310 HG3 -0.04 -0.00 0.06 -0.04 2.03 2.01 3kfaA1 PRO 310 HD2 -0.22 0.08 0.41 -0.04 3.68 3.91 3kfaA1 PRO 310 HD3 -0.14 0.06 0.11 -0.04 3.65 3.63 3kfaA1 PHE 311 H -0.08 0.51 0.31 -0.55 8.34 8.53 3kfaA1 PHE 311 HA -0.06 0.39 0.79 -0.75 4.62 4.99 3kfaA1 PHE 311 HB2 -0.82 -0.13 0.14 -0.04 3.15 2.30 3kfaA1 PHE 311 HB3 -0.08 0.04 0.08 -0.04 3.06 3.07 3kfaA1 PHE 311 HD2 -0.15 0.06 0.02 -0.04 7.28 7.17 3kfaA1 PHE 311 HE2 -0.07 0.04 -0.28 -0.04 7.38 7.03 3kfaA1 PHE 311 HZ -0.06 -0.01 -0.14 -0.04 7.32 7.07 3kfaA1 TYR 312 H 0.28 0.51 0.43 -0.55 8.29 8.96 3kfaA1 TYR 312 HA 0.24 0.41 1.10 -0.75 4.56 5.56 3kfaA1 TYR 312 HB2 0.05 -0.16 0.05 -0.04 3.06 2.96 3kfaA1 TYR 312 HB3 0.05 0.02 -0.19 -0.04 2.98 2.82 3kfaA1 TYR 312 HD2 -0.01 0.04 -0.46 -0.04 7.15 6.68 3kfaA1 TYR 312 HE2 -0.06 0.02 -0.11 -0.04 6.85 6.67 3kfaA1 ILE 313 H 0.25 0.66 0.32 -0.55 8.25 8.93 3kfaA1 ILE 313 HA 0.01 0.16 0.82 -0.75 4.18 4.41 3kfaA1 ILE 313 HB -0.16 -0.05 0.15 -0.04 1.89 1.78 3kfaA1 ILE 313 HG12 -0.27 0.03 0.04 -0.04 1.49 1.25 3kfaA1 ILE 313 HG13 -0.30 -0.05 -0.37 -0.04 1.21 0.46 3kfaA1 ILE 313 HG23 -0.18 0.01 -0.13 -0.04 0.93 0.58 3kfaA1 ILE 313 HD13 -0.90 0.03 -0.07 -0.04 0.88 -0.11 3kfaA1 ILE 314 H -0.01 0.74 0.31 -0.55 8.25 8.74 3kfaA1 ILE 314 HA -0.01 0.28 1.01 -0.75 4.18 4.71 3kfaA1 ILE 314 HB -0.08 -0.03 0.05 -0.04 1.89 1.78 3kfaA1 ILE 314 HG12 -0.00 0.02 -0.23 -0.04 1.49 1.24 3kfaA1 ILE 314 HG13 0.08 -0.14 -0.43 -0.04 1.21 0.68 3kfaA1 ILE 314 HG23 -0.09 0.01 -0.20 -0.04 0.93 0.60 3kfaA1 ILE 314 HD13 -0.03 -0.01 -0.32 -0.04 0.88 0.47 3kfaA1 THR 315 H 0.02 0.68 0.37 -0.55 8.28 8.80 3kfaA1 THR 315 HA 0.02 0.15 1.16 -0.75 4.39 4.96 3kfaA1 THR 315 HB -0.01 0.04 -0.04 -0.04 4.32 4.27 3kfaA1 THR 315 HG23 -0.08 -0.02 -0.30 -0.04 1.22 0.79 3kfaA1 GLU 316 H 0.06 0.53 0.23 -0.55 8.60 8.87 3kfaA1 GLU 316 HA 0.15 0.10 0.67 -0.75 4.29 4.45 3kfaA1 GLU 316 HB2 0.10 0.02 0.09 -0.04 2.09 2.25 3kfaA1 GLU 316 HB3 0.08 0.08 0.15 -0.04 1.99 2.26 3kfaA1 GLU 316 HG2 0.03 -0.08 0.10 -0.04 2.34 2.35 3kfaA1 GLU 316 HG3 0.04 -0.03 -0.42 -0.04 2.34 1.89 3kfaA1 PHE 317 H 0.24 0.25 0.16 -0.55 8.34 8.44 3kfaA1 PHE 317 HA 0.03 0.10 0.60 -0.75 4.62 4.59 3kfaA1 PHE 317 HB2 0.04 0.00 -0.41 -0.04 3.15 2.75 3kfaA1 PHE 317 HB3 0.04 0.03 -0.02 -0.04 3.06 3.07 3kfaA1 PHE 317 HD2 0.01 -0.01 -0.29 -0.04 7.28 6.95 3kfaA1 PHE 317 HE2 -0.02 -0.02 -0.09 -0.04 7.38 7.21 3kfaA1 PHE 317 HZ -0.00 -0.00 -0.07 -0.04 7.32 7.21 3kfaA1 MET 318 H -0.45 0.20 0.02 -0.55 8.47 7.69 3kfaA1 MET 318 HA -0.10 0.09 0.76 -0.75 4.52 4.52 3kfaA1 MET 318 HB2 -0.18 -0.04 0.05 -0.04 2.15 1.93 3kfaA1 MET 318 HB3 -0.10 0.10 -0.29 -0.04 2.03 1.70 3kfaA1 MET 318 HG2 -0.06 0.04 -0.30 -0.04 2.63 2.27 3kfaA1 MET 318 HG3 -0.04 -0.01 -0.26 -0.04 2.56 2.21 3kfaA1 MET 318 HE3 -0.03 -0.00 -0.38 -0.04 2.10 1.65 3kfaA1 THR 319 H -0.04 0.11 0.17 -0.55 8.28 7.96 3kfaA1 THR 319 HA -0.21 0.06 0.03 -0.75 4.39 3.52 3kfaA1 THR 319 HB -0.14 0.04 0.03 -0.04 4.32 4.20 3kfaA1 THR 319 HG23 0.20 0.02 0.01 -0.04 1.22 1.42 3kfaA1 TYR 320 H 0.06 0.51 -0.08 -0.55 8.29 8.22 3kfaA1 TYR 320 HA 0.03 0.19 0.87 -0.75 4.56 4.89 3kfaA1 TYR 320 HB2 -0.13 0.05 -0.25 -0.04 3.06 2.69 3kfaA1 TYR 320 HB3 0.14 -0.01 0.02 -0.04 2.98 3.10 3kfaA1 TYR 320 HD2 0.12 -0.05 -0.23 -0.04 7.15 6.96 3kfaA1 TYR 320 HE2 0.07 -0.04 -0.10 -0.04 6.85 6.74 3kfaA1 GLY 321 H -0.14 0.30 -0.13 -0.55 8.43 7.91 3kfaA1 GLY 321 HA2 -0.16 0.02 0.28 -0.51 4.01 3.63 3kfaA1 GLY 321 HA3 -0.07 0.05 0.24 -0.51 4.01 3.72 3kfaA1 ASN 322 H -0.14 0.05 0.17 -0.55 8.53 8.07 3kfaA1 ASN 322 HA -0.01 0.37 0.59 -0.75 4.76 4.95 3kfaA1 ASN 322 HB2 0.05 0.17 0.18 -0.04 2.88 3.23 3kfaA1 ASN 322 HB3 -0.27 -0.00 0.14 -0.04 2.79 2.63 3kfaA1 ASN 322 HD21 -0.03 0.01 0.04 -0.04 7.03 7.01 3kfaA1 ASN 322 HD22 -0.30 0.02 0.10 -0.04 7.74 7.52 3kfaA1 LEU 323 H 0.05 0.65 0.23 -0.55 8.37 8.75 3kfaA1 LEU 323 HA 0.07 0.09 0.20 -0.75 4.35 3.96 3kfaA1 LEU 323 HB2 -0.00 0.02 -0.13 -0.04 1.64 1.49 3kfaA1 LEU 323 HB3 0.05 0.13 0.15 -0.04 1.64 1.93 3kfaA1 LEU 323 HG 0.07 -0.03 -0.25 -0.04 1.64 1.39 3kfaA1 LEU 323 HD13 0.03 0.01 -0.07 -0.04 0.93 0.86 3kfaA1 LEU 323 HD23 -0.00 -0.01 -0.09 -0.04 0.89 0.75 3kfaA1 LEU 324 H 0.10 0.17 -0.33 -0.55 8.37 7.76 3kfaA1 LEU 324 HA 0.13 0.10 0.30 -0.75 4.35 4.13 3kfaA1 LEU 324 HB2 0.12 -0.17 -0.16 -0.04 1.64 1.40 3kfaA1 LEU 324 HB3 0.11 -0.03 -0.02 -0.04 1.64 1.66 3kfaA1 LEU 324 HG 0.12 0.08 -0.25 -0.04 1.64 1.56 3kfaA1 LEU 324 HD13 0.18 0.04 -0.03 -0.04 0.93 1.08 3kfaA1 LEU 324 HD23 0.13 -0.01 -0.06 -0.04 0.89 0.90 3kfaA1 ASP 325 H 0.09 0.07 -0.21 -0.55 8.40 7.81 3kfaA1 ASP 325 HA 0.09 0.11 0.40 -0.75 4.63 4.47 3kfaA1 ASP 325 HB2 0.06 0.04 0.05 -0.04 2.71 2.82 3kfaA1 ASP 325 HB3 0.06 0.05 -0.02 -0.04 2.70 2.75 3kfaA1 TYR 326 H 0.21 0.41 -0.29 -0.55 8.29 8.07 3kfaA1 TYR 326 HA 0.08 0.03 0.37 -0.75 4.56 4.29 3kfaA1 TYR 326 HB2 0.07 0.17 -0.07 -0.04 3.06 3.18 3kfaA1 TYR 326 HB3 0.05 0.03 0.03 -0.04 2.98 3.05 3kfaA1 TYR 326 HD2 0.10 0.07 -0.14 -0.04 7.15 7.15 3kfaA1 TYR 326 HE2 -0.16 -0.03 -0.09 -0.04 6.85 6.53 3kfaA1 LEU 327 H 0.21 0.59 -0.18 -0.55 8.37 8.45 3kfaA1 LEU 327 HA 0.14 -0.03 0.40 -0.75 4.35 4.11 3kfaA1 LEU 327 HB2 0.12 0.12 -0.02 -0.04 1.64 1.82 3kfaA1 LEU 327 HB3 0.13 -0.06 -0.24 -0.04 1.64 1.42 3kfaA1 LEU 327 HG 0.17 0.03 0.00 -0.04 1.64 1.80 3kfaA1 LEU 327 HD13 0.04 -0.03 -0.16 -0.04 0.93 0.74 3kfaA1 LEU 327 HD23 -0.02 -0.01 0.01 -0.04 0.89 0.83 3kfaA1 ARG 328 H 0.10 0.35 -0.23 -0.55 8.46 8.12 3kfaA1 ARG 328 HA 0.07 0.20 0.51 -0.75 4.34 4.36 3kfaA1 ARG 328 HB2 0.07 -0.04 0.13 -0.04 1.90 2.02 3kfaA1 ARG 328 HB3 0.05 -0.09 0.09 -0.04 1.80 1.80 3kfaA1 ARG 328 HG2 0.08 0.07 0.08 -0.04 1.67 1.86 3kfaA1 ARG 328 HG3 0.10 0.11 0.09 -0.04 1.67 1.93 3kfaA1 ARG 328 HD2 0.09 -0.14 -0.14 -0.04 3.22 2.99 3kfaA1 ARG 328 HD3 0.08 -0.08 -0.01 -0.04 3.22 3.17 3kfaA1 GLU 329 H -0.00 0.33 -0.49 -0.55 8.60 7.89 3kfaA1 GLU 329 HA -0.01 0.12 0.75 -0.75 4.29 4.39 3kfaA1 GLU 329 HB2 -0.00 0.08 0.04 -0.04 2.09 2.17 3kfaA1 GLU 329 HB3 -0.00 -0.11 0.10 -0.04 1.99 1.94 3kfaA1 GLU 329 HG2 0.02 -0.04 -0.08 -0.04 2.34 2.20 3kfaA1 GLU 329 HG3 0.03 0.00 -0.19 -0.04 2.34 2.14 3kfaA1 CYS 330 H -0.07 0.30 -0.17 -0.55 8.50 8.01 3kfaA1 CYS 330 HA -0.19 0.01 0.21 -0.75 4.58 3.85 3kfaA1 CYS 330 HB2 -0.22 -0.16 0.05 -0.04 2.97 2.61 3kfaA1 CYS 330 HB3 -0.38 0.24 0.08 -0.04 2.97 2.87 3kfaA1 ASN 331 H -0.08 0.11 0.17 -0.55 8.53 8.18 3kfaA1 ASN 331 HA -0.06 0.18 0.84 -0.75 4.76 4.96 3kfaA1 ASN 331 HB2 -0.02 0.12 0.14 -0.04 2.88 3.08 3kfaA1 ASN 331 HB3 -0.01 -0.06 0.23 -0.04 2.79 2.91 3kfaA1 ASN 331 HD21 -0.01 0.02 0.01 -0.04 7.03 7.02 3kfaA1 ASN 331 HD22 -0.00 0.06 0.04 -0.04 7.74 7.79 3kfaA1 ARG 332 H -0.11 0.26 0.09 -0.55 8.46 8.15 3kfaA1 ARG 332 HA -0.04 0.19 0.25 -0.75 4.34 3.98 3kfaA1 ARG 332 HB2 -0.17 -0.04 0.04 -0.04 1.90 1.68 3kfaA1 ARG 332 HB3 -0.19 0.04 0.06 -0.04 1.80 1.66 3kfaA1 ARG 332 HG2 -0.71 0.08 -0.05 -0.04 1.67 0.95 3kfaA1 ARG 332 HG3 -0.32 0.05 -0.01 -0.04 1.67 1.35 3kfaA1 ARG 332 HD2 -0.36 -0.06 0.00 -0.04 3.22 2.76 3kfaA1 ARG 332 HD3 -0.91 -0.00 -0.01 -0.04 3.22 2.26 3kfaA1 GLN 333 H -0.03 0.03 -0.29 -0.55 8.47 7.64 3kfaA1 GLN 333 HA -0.00 0.12 0.56 -0.75 4.36 4.29 3kfaA1 GLN 333 HB2 -0.01 -0.06 0.05 -0.04 2.15 2.08 3kfaA1 GLN 333 HB3 0.00 0.05 -0.06 -0.04 2.02 1.97 3kfaA1 GLN 333 HG2 -0.01 0.01 0.01 -0.04 2.40 2.36 3kfaA1 GLN 333 HG3 -0.00 0.04 0.03 -0.04 2.39 2.41 3kfaA1 GLN 333 HE21 -0.02 0.01 -0.07 -0.04 6.97 6.85 3kfaA1 GLN 333 HE22 -0.01 0.01 -0.00 -0.04 7.69 7.65 3kfaA1 GLU 334 H 0.01 0.14 -0.30 -0.55 8.60 7.90 3kfaA1 GLU 334 HA 0.06 0.13 0.68 -0.75 4.29 4.40 3kfaA1 GLU 334 HB2 0.06 0.12 0.18 -0.04 2.09 2.41 3kfaA1 GLU 334 HB3 0.18 -0.03 -0.04 -0.04 1.99 2.06 3kfaA1 GLU 334 HG2 0.07 0.03 -0.00 -0.04 2.34 2.39 3kfaA1 GLU 334 HG3 0.03 -0.06 -0.01 -0.04 2.34 2.26 3kfaA1 VAL 335 H 0.02 0.60 0.08 -0.55 8.24 8.40 3kfaA1 VAL 335 HA -0.14 0.04 0.68 -0.75 4.13 3.96 3kfaA1 VAL 335 HB 0.12 0.03 0.07 -0.04 2.12 2.30 3kfaA1 VAL 335 HG13 0.10 0.00 -0.07 -0.04 0.97 0.96 3kfaA1 VAL 335 HG23 0.02 -0.00 -0.04 -0.04 0.95 0.88 3kfaA1 SER 336 H -0.01 0.27 -0.17 -0.55 8.46 8.00 3kfaA1 SER 336 HA 0.08 0.31 0.50 -0.75 4.49 4.62 3kfaA1 SER 336 HB2 0.03 -0.15 0.16 -0.04 3.95 3.95 3kfaA1 SER 336 HB3 0.02 0.26 -0.06 -0.04 3.93 4.12 3kfaA1 ALA 337 H 0.04 0.22 0.15 -0.55 8.40 8.27 3kfaA1 ALA 337 HA 0.03 0.14 0.35 -0.75 4.34 4.11 3kfaA1 ALA 337 HB3 0.03 0.03 0.12 -0.04 1.41 1.55 3kfaA1 VAL 338 H 0.04 0.13 -0.17 -0.55 8.24 7.69 3kfaA1 VAL 338 HA 0.13 0.07 0.39 -0.75 4.13 3.96 3kfaA1 VAL 338 HB 0.03 0.05 0.01 -0.04 2.12 2.17 3kfaA1 VAL 338 HG13 0.04 0.01 -0.06 -0.04 0.97 0.92 3kfaA1 VAL 338 HG23 0.11 0.00 -0.10 -0.04 0.95 0.92 3kfaA1 VAL 339 H 0.04 0.16 -0.33 -0.55 8.24 7.56 3kfaA1 VAL 339 HA 0.13 0.06 0.45 -0.75 4.13 4.02 3kfaA1 VAL 339 HB -0.09 0.10 0.07 -0.04 2.12 2.16 3kfaA1 VAL 339 HG13 -0.29 0.01 -0.08 -0.04 0.97 0.56 3kfaA1 VAL 339 HG23 -0.17 0.04 0.07 -0.04 0.95 0.86 3kfaA1 LEU 340 H 0.01 0.49 -0.19 -0.55 8.37 8.14 3kfaA1 LEU 340 HA -0.06 0.03 0.37 -0.75 4.35 3.94 3kfaA1 LEU 340 HB2 -0.02 0.08 0.07 -0.04 1.64 1.72 3kfaA1 LEU 340 HB3 -0.10 -0.04 -0.06 -0.04 1.64 1.40 3kfaA1 LEU 340 HG -0.07 0.15 -0.16 -0.04 1.64 1.51 3kfaA1 LEU 340 HD13 -0.28 0.00 -0.08 -0.04 0.93 0.53 3kfaA1 LEU 340 HD23 -0.35 0.00 -0.08 -0.04 0.89 0.42 3kfaA1 LEU 341 H 0.11 0.45 -0.21 -0.55 8.37 8.17 3kfaA1 LEU 341 HA 0.19 0.00 0.49 -0.75 4.35 4.28 3kfaA1 LEU 341 HB2 0.29 0.14 0.17 -0.04 1.64 2.20 3kfaA1 LEU 341 HB3 0.35 -0.06 -0.02 -0.04 1.64 1.87 3kfaA1 LEU 341 HG 0.13 0.08 0.03 -0.04 1.64 1.84 3kfaA1 LEU 341 HD13 0.11 -0.01 -0.12 -0.04 0.93 0.87 3kfaA1 LEU 341 HD23 0.24 -0.02 -0.01 -0.04 0.89 1.05 3kfaA1 TYR 342 H 0.21 0.55 -0.11 -0.55 8.29 8.39 3kfaA1 TYR 342 HA -0.69 -0.03 0.44 -0.75 4.56 3.52 3kfaA1 TYR 342 HB2 -0.11 0.03 0.13 -0.04 3.06 3.07 3kfaA1 TYR 342 HB3 -0.08 0.13 0.19 -0.04 2.98 3.18 3kfaA1 TYR 342 HD2 -0.54 -0.03 0.02 -0.04 7.15 6.56 3kfaA1 TYR 342 HE2 -0.06 0.08 -0.08 -0.04 6.85 6.76 3kfaA1 MET 343 H -0.03 0.70 -0.12 -0.55 8.47 8.47 3kfaA1 MET 343 HA -0.26 0.04 0.49 -0.75 4.52 4.04 3kfaA1 MET 343 HB2 -0.08 0.16 0.14 -0.04 2.15 2.32 3kfaA1 MET 343 HB3 -0.10 -0.10 -0.05 -0.04 2.03 1.74 3kfaA1 MET 343 HG2 -0.07 -0.01 -0.02 -0.04 2.63 2.49 3kfaA1 MET 343 HG3 -0.02 0.23 0.06 -0.04 2.56 2.78 3kfaA1 MET 343 HE3 0.17 -0.01 -0.11 -0.04 2.10 2.10 3kfaA1 ALA 344 H -0.12 0.55 -0.12 -0.55 8.40 8.16 3kfaA1 ALA 344 HA -0.18 -0.02 0.43 -0.75 4.34 3.81 3kfaA1 ALA 344 HB3 -0.58 0.02 0.08 -0.04 1.41 0.89 3kfaA1 THR 345 H -0.11 0.62 -0.23 -0.55 8.28 8.02 3kfaA1 THR 345 HA 0.07 -0.03 0.42 -0.75 4.39 4.09 3kfaA1 THR 345 HB -0.16 0.13 0.14 -0.04 4.32 4.38 3kfaA1 THR 345 HG23 0.08 -0.03 -0.10 -0.04 1.22 1.13 3kfaA1 GLN 346 H -0.23 0.65 -0.07 -0.55 8.47 8.27 3kfaA1 GLN 346 HA -0.06 -0.02 0.45 -0.75 4.36 3.98 3kfaA1 GLN 346 HB2 -0.28 0.13 0.24 -0.04 2.15 2.20 3kfaA1 GLN 346 HB3 -0.18 0.08 0.12 -0.04 2.02 2.00 3kfaA1 GLN 346 HG2 -0.30 -0.08 0.08 -0.04 2.40 2.06 3kfaA1 GLN 346 HG3 -0.73 0.16 0.14 -0.04 2.39 1.92 3kfaA1 GLN 346 HE21 -0.65 0.47 0.13 -0.04 6.97 6.87 3kfaA1 GLN 346 HE22 -1.10 0.09 -0.27 -0.04 7.69 6.37 3kfaA1 ILE 347 H -0.08 0.58 -0.13 -0.55 8.25 8.07 3kfaA1 ILE 347 HA -0.05 0.03 0.39 -0.75 4.18 3.79 3kfaA1 ILE 347 HB 0.12 0.09 0.10 -0.04 1.89 2.16 3kfaA1 ILE 347 HG12 -0.02 -0.08 -0.09 -0.04 1.49 1.26 3kfaA1 ILE 347 HG13 -0.07 0.11 0.01 -0.04 1.21 1.21 3kfaA1 ILE 347 HG23 0.14 -0.03 -0.14 -0.04 0.93 0.85 3kfaA1 ILE 347 HD13 -0.04 -0.02 -0.16 -0.04 0.88 0.62 3kfaA1 SER 348 H 0.01 0.70 -0.16 -0.55 8.46 8.47 3kfaA1 SER 348 HA -0.35 -0.04 0.43 -0.75 4.49 3.77 3kfaA1 SER 348 HB2 -0.04 -0.12 0.01 -0.04 3.95 3.75 3kfaA1 SER 348 HB3 -0.20 0.06 0.05 -0.04 3.93 3.80 3kfaA1 SER 349 H 0.03 0.55 -0.29 -0.55 8.46 8.20 3kfaA1 SER 349 HA -0.40 -0.01 0.53 -0.75 4.49 3.85 3kfaA1 SER 349 HB2 -0.06 0.08 0.13 -0.04 3.95 4.06 3kfaA1 SER 349 HB3 0.03 0.16 0.20 -0.04 3.93 4.27 3kfaA1 ALA 350 H -0.16 0.59 -0.01 -0.55 8.40 8.28 3kfaA1 ALA 350 HA -0.80 -0.03 0.42 -0.75 4.34 3.18 3kfaA1 ALA 350 HB3 -0.15 0.05 0.10 -0.04 1.41 1.37 3kfaA1 MET 351 H -0.33 0.56 -0.19 -0.55 8.47 7.96 3kfaA1 MET 351 HA -0.39 0.02 0.40 -0.75 4.52 3.81 3kfaA1 MET 351 HB2 -1.19 0.08 0.11 -0.04 2.15 1.11 3kfaA1 MET 351 HB3 -2.36 -0.09 0.04 -0.04 2.03 -0.42 3kfaA1 MET 351 HG2 -0.36 0.33 0.04 -0.04 2.63 2.60 3kfaA1 MET 351 HG3 -0.57 -0.03 -0.04 -0.04 2.56 1.87 3kfaA1 MET 351 HE3 -0.19 -0.03 0.02 -0.04 2.10 1.86 3kfaA1 GLU 352 H -0.24 0.69 -0.13 -0.55 8.60 8.37 3kfaA1 GLU 352 HA 0.04 -0.15 0.48 -0.75 4.29 3.91 3kfaA1 GLU 352 HB2 0.01 0.09 -0.04 -0.04 2.09 2.11 3kfaA1 GLU 352 HB3 -0.12 0.19 0.15 -0.04 1.99 2.17 3kfaA1 GLU 352 HG2 0.01 0.04 -0.23 -0.04 2.34 2.12 3kfaA1 GLU 352 HG3 0.05 -0.19 -0.02 -0.04 2.34 2.14 3kfaA1 TYR 353 H -0.11 0.53 -0.21 -0.55 8.29 7.95 3kfaA1 TYR 353 HA -0.05 0.03 0.56 -0.75 4.56 4.34 3kfaA1 TYR 353 HB2 -0.17 -0.00 0.13 -0.04 3.06 2.97 3kfaA1 TYR 353 HB3 -0.45 0.17 0.20 -0.04 2.98 2.86 3kfaA1 TYR 353 HD2 -0.03 -0.00 -0.04 -0.04 7.15 7.04 3kfaA1 TYR 353 HE2 0.00 -0.01 -0.00 -0.04 6.85 6.79 3kfaA1 LEU 354 H -0.07 0.55 -0.01 -0.55 8.37 8.29 3kfaA1 LEU 354 HA -0.13 0.04 0.38 -0.75 4.35 3.89 3kfaA1 LEU 354 HB2 -0.05 -0.00 0.15 -0.04 1.64 1.70 3kfaA1 LEU 354 HB3 0.15 0.13 0.10 -0.04 1.64 1.97 3kfaA1 LEU 354 HG 0.05 0.17 0.02 -0.04 1.64 1.84 3kfaA1 LEU 354 HD13 0.20 -0.02 -0.08 -0.04 0.93 0.99 3kfaA1 LEU 354 HD23 0.10 -0.00 -0.06 -0.04 0.89 0.88 3kfaA1 GLU 355 H -0.06 0.50 -0.32 -0.55 8.60 8.17 3kfaA1 GLU 355 HA 0.05 -0.04 0.49 -0.75 4.29 4.04 3kfaA1 GLU 355 HB2 0.23 -0.03 0.17 -0.04 2.09 2.41 3kfaA1 GLU 355 HB3 0.06 0.20 0.26 -0.04 1.99 2.47 3kfaA1 GLU 355 HG2 0.05 0.09 -0.12 -0.04 2.34 2.32 3kfaA1 GLU 355 HG3 0.09 -0.04 0.09 -0.04 2.34 2.43 3kfaA1 LYS 356 H -0.09 0.45 -0.12 -0.55 8.42 8.10 3kfaA1 LYS 356 HA -0.04 -0.01 0.49 -0.75 4.32 4.01 3kfaA1 LYS 356 HB2 -0.20 0.19 0.25 -0.04 1.87 2.06 3kfaA1 LYS 356 HB3 -0.09 -0.02 0.04 -0.04 1.79 1.67 3kfaA1 LYS 356 HG2 -0.01 -0.06 0.07 -0.04 1.46 1.42 3kfaA1 LYS 356 HG3 -0.01 0.05 0.10 -0.04 1.46 1.56 3kfaA1 LYS 356 HD2 0.04 0.01 0.03 -0.04 1.69 1.73 3kfaA1 LYS 356 HD3 0.02 0.00 0.03 -0.04 1.68 1.69 3kfaA1 LYS 356 HE2 0.03 -0.02 0.01 -0.04 2.99 2.97 3kfaA1 LYS 356 HE3 0.04 -0.04 -0.03 -0.04 2.99 2.91 3kfaA1 LYS 357 H -0.26 0.43 -0.14 -0.55 8.42 7.90 3kfaA1 LYS 357 HA -0.12 0.08 0.52 -0.75 4.32 4.05 3kfaA1 LYS 357 HB2 -0.12 -0.05 0.06 -0.04 1.87 1.72 3kfaA1 LYS 357 HB3 -0.10 -0.01 0.05 -0.04 1.79 1.69 3kfaA1 LYS 357 HG2 -0.89 0.22 0.04 -0.04 1.46 0.79 3kfaA1 LYS 357 HG3 -0.48 -0.06 -0.03 -0.04 1.46 0.84 3kfaA1 LYS 357 HD2 -0.22 -0.00 -0.06 -0.04 1.69 1.36 3kfaA1 LYS 357 HD3 -0.42 -0.02 0.00 -0.04 1.68 1.20 3kfaA1 LYS 357 HE2 -0.01 0.10 -0.02 -0.04 2.99 3.02 3kfaA1 LYS 357 HE3 -0.07 -0.03 0.00 -0.04 2.99 2.84 3kfaA1 ASN 358 H -0.03 0.25 -0.71 -0.55 8.53 7.49 3kfaA1 ASN 358 HA 0.01 -0.04 0.29 -0.75 4.76 4.27 3kfaA1 ASN 358 HB2 -0.00 0.05 -0.03 -0.04 2.88 2.85 3kfaA1 ASN 358 HB3 0.01 0.09 0.25 -0.04 2.79 3.09 3kfaA1 ASN 358 HD21 0.01 -0.17 0.05 -0.04 7.03 6.88 3kfaA1 ASN 358 HD22 0.01 0.13 0.10 -0.04 7.74 7.95 3kfaA1 PHE 359 H 0.10 0.44 -0.13 -0.55 8.34 8.19 3kfaA1 PHE 359 HA -0.03 0.17 0.85 -0.75 4.62 4.85 3kfaA1 PHE 359 HB2 -0.06 0.08 -0.04 -0.04 3.15 3.09 3kfaA1 PHE 359 HB3 -0.05 -0.07 0.07 -0.04 3.06 2.97 3kfaA1 PHE 359 HD2 -0.04 -0.03 -0.14 -0.04 7.28 7.03 3kfaA1 PHE 359 HE2 -0.15 -0.05 -0.12 -0.04 7.38 7.02 3kfaA1 PHE 359 HZ -0.19 -0.02 -0.07 -0.04 7.32 6.99 3kfaA1 ILE 360 H -0.49 0.26 -0.01 -0.55 8.25 7.46 3kfaA1 ILE 360 HA -0.12 -0.00 0.42 -0.75 4.18 3.72 3kfaA1 ILE 360 HB -0.23 0.10 0.01 -0.04 1.89 1.73 3kfaA1 ILE 360 HG12 -0.01 -0.20 -0.25 -0.04 1.49 0.99 3kfaA1 ILE 360 HG13 -0.08 0.12 -0.21 -0.04 1.21 0.99 3kfaA1 ILE 360 HG23 0.02 -0.01 -0.33 -0.04 0.93 0.56 3kfaA1 ILE 360 HD13 -0.01 0.04 -0.07 -0.04 0.88 0.80 3kfaA1 HIS 361 H 0.03 0.08 0.12 -0.55 8.41 8.09 3kfaA1 HIS 361 HA -0.17 0.19 0.27 -0.75 4.63 4.17 3kfaA1 HIS 361 HB2 0.06 0.11 0.05 -0.04 3.26 3.45 3kfaA1 HIS 361 HB3 0.05 -0.13 0.12 -0.04 3.20 3.20 3kfaA1 HIS 361 HD2 0.11 0.04 -0.10 -0.04 6.97 6.97 3kfaA1 HIS 361 HE1 0.04 0.11 -0.15 -0.04 7.75 7.70 3kfaA1 ARG 362 H 0.16 0.01 -0.03 -0.55 8.46 8.06 3kfaA1 ARG 362 HA 0.19 -0.03 0.24 -0.75 4.34 3.99 3kfaA1 ARG 362 HB2 -0.17 0.22 0.16 -0.04 1.90 2.07 3kfaA1 ARG 362 HB3 -0.35 -0.01 0.07 -0.04 1.80 1.47 3kfaA1 ARG 362 HG2 -0.22 -0.09 -0.18 -0.04 1.67 1.13 3kfaA1 ARG 362 HG3 -0.22 0.06 -0.80 -0.04 1.67 0.68 3kfaA1 ARG 362 HD2 -0.28 0.01 -0.11 -0.04 3.22 2.80 3kfaA1 ARG 362 HD3 -0.26 0.06 -0.10 -0.04 3.22 2.88 3kfaA1 ASP 363 H 0.71 0.09 -0.55 -0.55 8.40 8.11 3kfaA1 ASP 363 HA 0.14 0.22 0.59 -0.75 4.63 4.83 3kfaA1 ASP 363 HB2 0.07 0.08 -0.28 -0.04 2.71 2.53 3kfaA1 ASP 363 HB3 0.18 -0.05 0.08 -0.04 2.70 2.86 3kfaA1 LEU 364 H 0.12 0.08 -0.03 -0.55 8.37 7.99 3kfaA1 LEU 364 HA -0.28 0.12 0.57 -0.75 4.35 4.00 3kfaA1 LEU 364 HB2 -0.23 -0.06 0.07 -0.04 1.64 1.38 3kfaA1 LEU 364 HB3 0.13 0.02 0.07 -0.04 1.64 1.82 3kfaA1 LEU 364 HG 0.12 0.02 -0.33 -0.04 1.64 1.41 3kfaA1 LEU 364 HD13 -0.12 -0.00 -0.02 -0.04 0.93 0.76 3kfaA1 LEU 364 HD23 0.26 0.01 -0.06 -0.04 0.89 1.05 3kfaA1 ALA 365 H -0.02 0.33 0.22 -0.55 8.40 8.38 3kfaA1 ALA 365 HA 0.20 0.14 0.48 -0.75 4.34 4.41 3kfaA1 ALA 365 HB3 -0.60 0.05 -0.14 -0.04 1.41 0.68 3kfaA1 ALA 366 H 0.22 0.26 0.11 -0.55 8.40 8.45 3kfaA1 ALA 366 HA 0.08 0.12 0.32 -0.75 4.34 4.10 3kfaA1 ALA 366 HB3 0.14 0.04 -0.03 -0.04 1.41 1.53 3kfaA1 ARG 367 H -0.00 0.12 -0.25 -0.55 8.46 7.77 3kfaA1 ARG 367 HA 0.12 -0.03 0.38 -0.75 4.34 4.05 3kfaA1 ARG 367 HB2 0.04 0.06 0.04 -0.04 1.90 2.00 3kfaA1 ARG 367 HB3 0.00 0.02 0.05 -0.04 1.80 1.83 3kfaA1 ARG 367 HG2 -0.23 -0.11 -0.09 -0.04 1.67 1.19 3kfaA1 ARG 367 HG3 -0.06 0.06 -0.25 -0.04 1.67 1.38 3kfaA1 ARG 367 HD2 -0.08 0.03 -0.09 -0.04 3.22 3.04 3kfaA1 ARG 367 HD3 -0.26 0.02 -0.06 -0.04 3.22 2.87 3kfaA1 ASN 368 H 0.06 0.33 -0.44 -0.55 8.53 7.94 3kfaA1 ASN 368 HA 0.37 0.14 0.77 -0.75 4.76 5.28 3kfaA1 ASN 368 HB2 0.09 0.03 0.16 -0.04 2.88 3.12 3kfaA1 ASN 368 HB3 0.20 0.20 0.18 -0.04 2.79 3.33 3kfaA1 ASN 368 HD21 0.12 -0.20 0.04 -0.04 7.03 6.94 3kfaA1 ASN 368 HD22 0.12 0.53 0.13 -0.04 7.74 8.47 3kfaA1 CYS 369 H 0.10 0.34 -0.11 -0.55 8.50 8.28 3kfaA1 CYS 369 HA 0.07 0.23 1.11 -0.75 4.58 5.23 3kfaA1 CYS 369 HB2 0.04 -0.05 0.13 -0.04 2.97 3.04 3kfaA1 CYS 369 HB3 0.00 0.08 0.03 -0.04 2.97 3.04 3kfaA1 LEU 370 H 0.01 0.72 0.31 -0.55 8.37 8.87 3kfaA1 LEU 370 HA -0.01 0.26 0.80 -0.75 4.35 4.64 3kfaA1 LEU 370 HB2 0.00 -0.01 -0.10 -0.04 1.64 1.49 3kfaA1 LEU 370 HB3 -0.04 -0.02 -0.13 -0.04 1.64 1.42 3kfaA1 LEU 370 HG 0.19 -0.03 -0.54 -0.04 1.64 1.21 3kfaA1 LEU 370 HD13 0.12 -0.01 -0.18 -0.04 0.93 0.82 3kfaA1 LEU 370 HD23 0.03 0.01 -0.26 -0.04 0.89 0.63 3kfaA1 VAL 371 H -0.08 0.50 0.09 -0.55 8.24 8.21 3kfaA1 VAL 371 HA -0.15 0.41 0.94 -0.75 4.13 4.57 3kfaA1 VAL 371 HB -0.28 0.00 -0.18 -0.04 2.12 1.63 3kfaA1 VAL 371 HG13 -0.89 0.05 -0.15 -0.04 0.97 -0.06 3kfaA1 VAL 371 HG23 -0.31 -0.00 -0.32 -0.04 0.95 0.27 3kfaA1 GLY 372 H -0.08 0.71 0.12 -0.55 8.43 8.64 3kfaA1 GLY 372 HA2 0.11 -0.06 0.86 -0.51 4.01 4.41 3kfaA1 GLY 372 HA3 0.03 0.05 0.37 -0.51 4.01 3.95 3kfaA1 GLU 373 H 0.09 0.13 0.15 -0.55 8.60 8.43 3kfaA1 GLU 373 HA 0.09 0.07 0.41 -0.75 4.29 4.10 3kfaA1 GLU 373 HB2 0.06 0.04 0.06 -0.04 2.09 2.21 3kfaA1 GLU 373 HB3 0.06 0.03 0.09 -0.04 1.99 2.13 3kfaA1 GLU 373 HG2 0.12 -0.09 0.14 -0.04 2.34 2.47 3kfaA1 GLU 373 HG3 0.09 0.07 0.06 -0.04 2.34 2.52 3kfaA1 ASN 374 H -0.16 0.15 0.17 -0.55 8.53 8.15 3kfaA1 ASN 374 HA -0.27 0.05 0.33 -0.75 4.76 4.12 3kfaA1 ASN 374 HB2 0.02 0.14 -0.23 -0.04 2.88 2.77 3kfaA1 ASN 374 HB3 0.02 0.04 0.15 -0.04 2.79 2.96 3kfaA1 ASN 374 HD21 0.02 0.02 -0.04 -0.04 7.03 6.99 3kfaA1 ASN 374 HD22 0.02 0.04 -0.13 -0.04 7.74 7.63 3kfaA1 HIS 375 H -0.35 0.13 -0.26 -0.55 8.41 7.38 3kfaA1 HIS 375 HA -0.12 0.04 0.16 -0.75 4.63 3.96 3kfaA1 HIS 375 HB2 0.27 0.18 -0.10 -0.04 3.26 3.57 3kfaA1 HIS 375 HB3 0.13 -0.02 0.08 -0.04 3.20 3.34 3kfaA1 HIS 375 HD2 0.08 0.06 -0.20 -0.04 6.97 6.87 3kfaA1 HIS 375 HE1 0.07 -0.03 -0.15 -0.04 7.75 7.60 3kfaA1 LEU 376 H 0.00 0.34 -0.64 -0.55 8.37 7.53 3kfaA1 LEU 376 HA -0.06 0.06 0.48 -0.75 4.35 4.08 3kfaA1 LEU 376 HB2 0.03 0.11 0.01 -0.04 1.64 1.76 3kfaA1 LEU 376 HB3 -0.01 -0.22 -0.03 -0.04 1.64 1.34 3kfaA1 LEU 376 HG -0.04 -0.03 -0.35 -0.04 1.64 1.18 3kfaA1 LEU 376 HD13 -0.02 0.03 -0.00 -0.04 0.93 0.89 3kfaA1 LEU 376 HD23 0.01 -0.02 -0.05 -0.04 0.89 0.79 3kfaA1 VAL 377 H -0.18 0.22 0.20 -0.55 8.24 7.93 3kfaA1 VAL 377 HA -0.11 0.35 1.03 -0.75 4.13 4.64 3kfaA1 VAL 377 HB -0.18 -0.04 0.10 -0.04 2.12 1.96 3kfaA1 VAL 377 HG13 -0.08 -0.02 -0.16 -0.04 0.97 0.68 3kfaA1 VAL 377 HG23 -0.15 0.05 -0.21 -0.04 0.95 0.60 3kfaA1 LYS 378 H -0.05 0.63 0.26 -0.55 8.42 8.70 3kfaA1 LYS 378 HA -0.03 0.29 0.82 -0.75 4.32 4.64 3kfaA1 LYS 378 HB2 -0.02 -0.09 -0.18 -0.04 1.87 1.53 3kfaA1 LYS 378 HB3 -0.02 -0.02 -0.47 -0.04 1.79 1.25 3kfaA1 LYS 378 HG2 -0.03 0.17 -0.25 -0.04 1.46 1.31 3kfaA1 LYS 378 HG3 -0.03 -0.10 -0.46 -0.04 1.46 0.82 3kfaA1 LYS 378 HD2 -0.01 -0.13 -0.29 -0.04 1.69 1.22 3kfaA1 LYS 378 HD3 -0.01 0.15 -0.47 -0.04 1.68 1.30 3kfaA1 LYS 378 HE2 -0.02 0.19 -0.02 -0.04 2.99 3.09 3kfaA1 LYS 378 HE3 -0.01 -0.14 -0.15 -0.04 2.99 2.65 3kfaA1 VAL 379 H -0.02 0.71 0.33 -0.55 8.24 8.70 3kfaA1 VAL 379 HA 0.02 0.05 0.81 -0.75 4.13 4.26 3kfaA1 VAL 379 HB -0.01 0.03 0.19 -0.04 2.12 2.28 3kfaA1 VAL 379 HG13 0.04 -0.01 -0.06 -0.04 0.97 0.91 3kfaA1 VAL 379 HG23 -0.05 -0.00 0.04 -0.04 0.95 0.90 3kfaA1 ALA 380 H 0.09 0.54 0.39 -0.55 8.40 8.87 3kfaA1 ALA 380 HA -0.06 0.11 0.71 -0.75 4.34 4.35 3kfaA1 ALA 380 HB3 -0.08 0.01 -0.11 -0.04 1.41 1.19 3kfaA1 ASP 381 H -0.32 0.30 0.09 -0.55 8.40 7.93 3kfaA1 ASP 381 HA 0.08 0.06 0.58 -0.75 4.63 4.59 3kfaA1 ASP 381 HB2 -0.23 0.10 -0.11 -0.04 2.71 2.43 3kfaA1 ASP 381 HB3 -0.20 0.04 0.05 -0.04 2.70 2.56 3kfaA1 PHE 382 H 0.18 0.12 0.10 -0.55 8.34 8.18 3kfaA1 PHE 382 HA -0.00 0.27 0.84 -0.75 4.62 4.98 3kfaA1 PHE 382 HB2 -0.05 -0.05 0.02 -0.04 3.15 3.03 3kfaA1 PHE 382 HB3 0.00 0.12 0.08 -0.04 3.06 3.22 3kfaA1 PHE 382 HD2 0.15 0.04 -0.05 -0.04 7.28 7.38 3kfaA1 PHE 382 HE2 0.06 0.01 -0.17 -0.04 7.38 7.24 3kfaA1 PHE 382 HZ -0.02 -0.02 -0.15 -0.04 7.32 7.10 3kfaA1 GLY 383 H -0.02 0.04 -0.10 -0.55 8.43 7.81 3kfaA1 GLY 383 HA2 -0.08 0.02 0.28 -0.51 4.01 3.71 3kfaA1 GLY 383 HA3 -0.06 0.13 0.36 -0.51 4.01 3.94 3kfaA1 LEU 384 H -0.10 0.06 -0.06 -0.55 8.37 7.73 3kfaA1 LEU 384 HA -0.20 0.22 0.02 -0.75 4.35 3.64 3kfaA1 LEU 384 HB2 -0.07 -0.01 -0.02 -0.04 1.64 1.50 3kfaA1 LEU 384 HB3 -0.19 0.04 0.04 -0.04 1.64 1.49 3kfaA1 LEU 384 HG -0.02 -0.21 -0.15 -0.04 1.64 1.21 3kfaA1 LEU 384 HD13 -0.17 0.03 -0.11 -0.04 0.93 0.63 3kfaA1 LEU 384 HD23 -0.59 0.07 -0.05 -0.04 0.89 0.29 3kfaA1 SER 385 H -0.40 0.09 -0.32 -0.55 8.46 7.28 3kfaA1 SER 385 HA -1.96 0.07 0.05 -0.75 4.49 1.90 3kfaA1 SER 385 HB2 -0.24 0.16 0.03 -0.04 3.95 3.86 3kfaA1 SER 385 HB3 -0.37 -0.04 0.05 -0.04 3.93 3.53 3kfaA1 ARG 386 H -0.22 0.14 -0.24 -0.55 8.46 7.59 3kfaA1 ARG 386 HA -0.10 0.26 0.89 -0.75 4.34 4.64 3kfaA1 ARG 386 HB2 -0.08 -0.02 0.02 -0.04 1.90 1.77 3kfaA1 ARG 386 HB3 -0.05 0.00 0.13 -0.04 1.80 1.84 3kfaA1 ARG 386 HG2 -0.07 -0.05 -0.25 -0.04 1.67 1.26 3kfaA1 ARG 386 HG3 -0.04 -0.02 -0.04 -0.04 1.67 1.52 3kfaA1 ARG 386 HD2 -0.02 0.05 -0.07 -0.04 3.22 3.15 3kfaA1 ARG 386 HD3 -0.01 -0.03 -0.04 -0.04 3.22 3.10 3kfaA1 LEU 387 H -0.21 0.32 -0.25 -0.55 8.37 7.69 3kfaA1 LEU 387 HA -0.06 0.16 0.90 -0.75 4.35 4.60 3kfaA1 LEU 387 HB2 -0.15 0.02 0.04 -0.04 1.64 1.51 3kfaA1 LEU 387 HB3 -0.07 -0.00 -0.11 -0.04 1.64 1.41 3kfaA1 LEU 387 HG -0.08 -0.05 -0.14 -0.04 1.64 1.32 3kfaA1 LEU 387 HD13 -0.02 -0.03 -0.31 -0.04 0.93 0.53 3kfaA1 LEU 387 HD23 -0.02 -0.00 -0.06 -0.04 0.89 0.77 3kfaA1 MET 388 H -0.18 0.48 0.15 -0.55 8.47 8.37 3kfaA1 MET 388 HA -0.04 0.05 0.61 -0.75 4.52 4.38 3kfaA1 MET 388 HB2 -0.15 0.09 0.12 -0.04 2.15 2.17 3kfaA1 MET 388 HB3 0.03 -0.01 0.13 -0.04 2.03 2.14 3kfaA1 MET 388 HG2 0.10 -0.01 -0.22 -0.04 2.63 2.46 3kfaA1 MET 388 HG3 0.00 0.01 0.04 -0.04 2.56 2.56 3kfaA1 MET 388 HE3 -0.23 0.01 -0.03 -0.04 2.10 1.81 3kfaA1 THR 389 H 0.02 0.10 0.21 -0.55 8.28 8.06 3kfaA1 THR 389 HA 0.05 0.22 0.58 -0.75 4.39 4.48 3kfaA1 THR 389 HB 0.03 -0.07 0.10 -0.04 4.32 4.34 3kfaA1 THR 389 HG23 0.01 0.05 -0.08 -0.04 1.22 1.17 3kfaA1 GLY 390 H 0.05 0.17 0.19 -0.55 8.43 8.29 3kfaA1 GLY 390 HA2 0.05 0.03 0.34 -0.51 4.01 3.92 3kfaA1 GLY 390 HA3 0.06 0.14 0.91 -0.51 4.01 4.61 3kfaA1 ASP 391 H 0.07 0.14 0.13 -0.55 8.40 8.19 3kfaA1 ASP 391 HA 0.07 0.17 0.33 -0.75 4.63 4.44 3kfaA1 ASP 391 HB2 0.08 0.03 -0.03 -0.04 2.71 2.75 3kfaA1 ASP 391 HB3 0.06 -0.01 0.08 -0.04 2.70 2.79 3kfaA1 THR 392 H 0.07 0.10 -0.33 -0.55 8.28 7.58 3kfaA1 THR 392 HA 0.08 0.01 0.22 -0.75 4.39 3.94 3kfaA1 THR 392 HB 0.01 0.08 -0.06 -0.04 4.32 4.30 3kfaA1 THR 392 HG23 -0.57 -0.02 -0.14 -0.04 1.22 0.45 3kfaA1 TYR 393 H 0.18 0.21 -0.22 -0.55 8.29 7.91 3kfaA1 TYR 393 HA 0.09 0.22 0.72 -0.75 4.56 4.84 3kfaA1 TYR 393 HB2 0.01 0.14 0.01 -0.04 3.06 3.19 3kfaA1 TYR 393 HB3 0.05 -0.01 -0.21 -0.04 2.98 2.76 3kfaA1 TYR 393 HD2 -0.02 0.08 -0.28 -0.04 7.15 6.89 3kfaA1 TYR 393 HE2 -0.12 0.00 -0.12 -0.04 6.85 6.57 3kfaA1 THR 394 H 0.20 0.56 0.30 -0.55 8.28 8.78 3kfaA1 THR 394 HA 0.11 0.19 0.80 -0.75 4.39 4.74 3kfaA1 THR 394 HB 0.07 -0.05 0.12 -0.04 4.32 4.42 3kfaA1 THR 394 HG23 0.07 0.02 -0.19 -0.04 1.22 1.07 3kfaA1 ALA 395 H 0.07 0.10 0.17 -0.55 8.40 8.19 3kfaA1 ALA 395 HA 0.11 0.29 0.53 -0.75 4.34 4.51 3kfaA1 ALA 395 HB3 0.04 -0.01 0.10 -0.04 1.41 1.49 3kfaA1 HIS 396 H 0.12 0.67 0.24 -0.55 8.41 8.89 3kfaA1 HIS 396 HA -0.14 0.01 0.48 -0.75 4.63 4.23 3kfaA1 HIS 396 HB2 -0.17 0.14 -0.18 -0.04 3.26 3.02 3kfaA1 HIS 396 HB3 -0.48 -0.05 -0.05 -0.04 3.20 2.58 3kfaA1 HIS 396 HD2 -1.99 -0.03 -0.21 -0.04 6.97 4.70 3kfaA1 HIS 396 HE1 -0.32 0.01 0.01 -0.04 7.75 7.41 3kfaA1 ALA 397 H -0.54 0.17 0.12 -0.55 8.40 7.60 3kfaA1 ALA 397 HA -0.25 0.05 0.34 -0.75 4.34 3.73 3kfaA1 ALA 397 HB3 -0.23 0.07 -0.02 -0.04 1.41 1.18 3kfaA1 GLY 398 H -0.07 0.03 -0.23 -0.55 8.43 7.62 3kfaA1 GLY 398 HA2 -0.00 -0.03 0.28 -0.51 4.01 3.75 3kfaA1 GLY 398 HA3 0.00 0.07 0.30 -0.51 4.01 3.88 3kfaA1 ALA 399 H 0.12 0.44 -0.61 -0.55 8.40 7.81 3kfaA1 ALA 399 HA 0.08 0.14 0.70 -0.75 4.34 4.51 3kfaA1 ALA 399 HB3 0.22 -0.00 -0.00 -0.04 1.41 1.58 3kfaA1 LYS 400 H 0.12 0.18 0.07 -0.55 8.42 8.23 3kfaA1 LYS 400 HA 0.26 0.28 0.77 -0.75 4.32 4.88 3kfaA1 LYS 400 HB2 0.04 -0.05 -0.02 -0.04 1.87 1.80 3kfaA1 LYS 400 HB3 0.18 0.02 -0.17 -0.04 1.79 1.78 3kfaA1 LYS 400 HG2 0.10 0.00 -0.30 -0.04 1.46 1.22 3kfaA1 LYS 400 HG3 0.06 -0.08 -0.33 -0.04 1.46 1.07 3kfaA1 LYS 400 HD2 0.02 0.15 -0.05 -0.04 1.69 1.76 3kfaA1 LYS 400 HD3 0.09 0.06 -0.21 -0.04 1.68 1.58 3kfaA1 LYS 400 HE2 0.05 -0.06 -0.11 -0.04 2.99 2.82 3kfaA1 LYS 400 HE3 0.02 -0.02 -0.07 -0.04 2.99 2.88 3kfaA1 PHE 401 H 0.44 0.62 0.23 -0.55 8.34 9.08 3kfaA1 PHE 401 HA 0.21 0.20 0.80 -0.75 4.62 5.07 3kfaA1 PHE 401 HB2 0.06 0.01 -0.00 -0.04 3.15 3.18 3kfaA1 PHE 401 HB3 0.05 -0.00 -0.23 -0.04 3.06 2.84 3kfaA1 PHE 401 HD2 0.12 -0.10 -0.36 -0.04 7.28 6.90 3kfaA1 PHE 401 HE2 0.20 0.04 -0.19 -0.04 7.38 7.39 3kfaA1 PHE 401 HZ 0.28 0.02 -0.08 -0.04 7.32 7.50 3kfaA1 PRO 402 HA -0.09 0.53 0.91 -0.51 4.44 5.28 3kfaA1 PRO 402 HB2 -0.07 -0.06 0.10 -0.04 2.28 2.21 3kfaA1 PRO 402 HB3 -0.89 0.02 -0.00 -0.04 2.02 1.11 3kfaA1 PRO 402 HG2 0.15 -0.01 0.07 -0.04 2.03 2.20 3kfaA1 PRO 402 HG3 -0.01 0.03 0.04 -0.04 2.03 2.04 3kfaA1 PRO 402 HD2 0.15 0.11 0.10 -0.04 3.68 4.00 3kfaA1 PRO 402 HD3 0.23 0.16 0.14 -0.04 3.65 4.14 3kfaA1 ILE 403 H 0.11 0.38 0.07 -0.55 8.25 8.26 3kfaA1 ILE 403 HA 0.05 0.04 0.12 -0.75 4.18 3.63 3kfaA1 ILE 403 HB 0.01 0.00 0.12 -0.04 1.89 1.98 3kfaA1 ILE 403 HG12 0.05 0.11 0.05 -0.04 1.49 1.66 3kfaA1 ILE 403 HG13 -0.04 -0.00 0.00 -0.04 1.21 1.12 3kfaA1 ILE 403 HG23 -0.12 0.02 -0.08 -0.04 0.93 0.71 3kfaA1 ILE 403 HD13 -0.25 -0.00 -0.06 -0.04 0.88 0.52 3kfaA1 LYS 404 H 0.20 0.13 -0.24 -0.55 8.42 7.95 3kfaA1 LYS 404 HA -0.14 0.12 0.32 -0.75 4.32 3.86 3kfaA1 LYS 404 HB2 -0.12 -0.01 -0.01 -0.04 1.87 1.70 3kfaA1 LYS 404 HB3 -0.24 -0.01 0.00 -0.04 1.79 1.50 3kfaA1 LYS 404 HG2 -0.23 0.00 -0.09 -0.04 1.46 1.10 3kfaA1 LYS 404 HG3 -0.03 -0.08 -0.03 -0.04 1.46 1.28 3kfaA1 LYS 404 HD2 0.02 -0.05 -0.07 -0.04 1.69 1.55 3kfaA1 LYS 404 HD3 0.01 0.10 -0.27 -0.04 1.68 1.49 3kfaA1 LYS 404 HE2 -0.09 -0.06 -0.11 -0.04 2.99 2.68 3kfaA1 LYS 404 HE3 -0.03 -0.15 -0.06 -0.04 2.99 2.71 3kfaA1 TRP 405 H 0.53 0.48 -0.36 -0.55 7.97 8.07 3kfaA1 TRP 405 HA 0.24 0.17 0.89 -0.75 4.62 5.17 3kfaA1 TRP 405 HB2 0.08 0.06 0.03 -0.04 3.23 3.36 3kfaA1 TRP 405 HB3 0.17 -0.02 0.13 -0.04 3.23 3.47 3kfaA1 TRP 405 HD1 0.14 0.13 0.14 -0.04 7.22 7.59 3kfaA1 TRP 405 HE1 0.10 -0.15 -0.03 -0.04 10.20 10.09 3kfaA1 TRP 405 HE3 -0.02 -0.00 -0.15 -0.04 7.59 7.37 3kfaA1 TRP 405 HZ2 0.09 -0.02 -0.02 -0.04 7.44 7.45 3kfaA1 TRP 405 HZ3 -0.04 0.04 -0.03 -0.04 7.13 7.06 3kfaA1 TRP 405 HH2 0.04 0.01 -0.02 -0.04 7.19 7.18 3kfaA1 THR 406 H 0.17 0.44 -0.17 -0.55 8.28 8.16 3kfaA1 THR 406 HA 0.11 0.03 0.47 -0.75 4.39 4.24 3kfaA1 THR 406 HB -0.00 0.08 0.06 -0.04 4.32 4.42 3kfaA1 THR 406 HG23 0.04 0.02 -0.19 -0.04 1.22 1.05 3kfaA1 ALA 407 H -0.28 0.07 0.20 -0.55 8.40 7.84 3kfaA1 ALA 407 HA -2.24 0.23 0.40 -0.75 4.34 1.98 3kfaA1 ALA 407 HB3 -0.43 0.00 0.19 -0.04 1.41 1.13 3kfaA1 PRO 408 HA -0.34 0.08 0.40 -0.51 4.44 4.07 3kfaA1 PRO 408 HB2 -1.47 0.04 0.10 -0.04 2.28 0.91 3kfaA1 PRO 408 HB3 -1.07 0.04 0.09 -0.04 2.02 1.04 3kfaA1 PRO 408 HG2 -1.11 0.14 0.08 -0.04 2.03 1.10 3kfaA1 PRO 408 HG3 -0.80 0.07 0.09 -0.04 2.03 1.35 3kfaA1 PRO 408 HD2 -1.37 0.15 0.22 -0.04 3.68 2.65 3kfaA1 PRO 408 HD3 -2.98 0.21 0.22 -0.04 3.65 1.05 3kfaA1 GLU 409 H -0.52 0.21 -0.10 -0.55 8.60 7.65 3kfaA1 GLU 409 HA -0.10 0.08 0.43 -0.75 4.29 3.95 3kfaA1 GLU 409 HB2 0.03 0.00 0.10 -0.04 2.09 2.18 3kfaA1 GLU 409 HB3 -0.20 0.08 0.11 -0.04 1.99 1.94 3kfaA1 GLU 409 HG2 -0.20 0.19 -0.17 -0.04 2.34 2.12 3kfaA1 GLU 409 HG3 -0.11 -0.02 -0.04 -0.04 2.34 2.13 3kfaA1 SER 410 H -0.38 0.17 -0.39 -0.55 8.46 7.31 3kfaA1 SER 410 HA -0.36 -0.05 0.48 -0.75 4.49 3.80 3kfaA1 SER 410 HB2 -0.42 0.11 0.02 -0.04 3.95 3.62 3kfaA1 SER 410 HB3 -1.31 -0.01 -0.10 -0.04 3.93 2.47 3kfaA1 LEU 411 H -0.24 0.52 -0.12 -0.55 8.37 7.98 3kfaA1 LEU 411 HA -0.20 0.03 0.43 -0.75 4.35 3.86 3kfaA1 LEU 411 HB2 -0.12 0.12 0.13 -0.04 1.64 1.73 3kfaA1 LEU 411 HB3 -0.30 -0.06 -0.04 -0.04 1.64 1.21 3kfaA1 LEU 411 HG -0.20 0.08 -0.14 -0.04 1.64 1.34 3kfaA1 LEU 411 HD13 -0.10 0.01 -0.05 -0.04 0.93 0.75 3kfaA1 LEU 411 HD23 -0.46 -0.02 -0.05 -0.04 0.89 0.31 3kfaA1 ALA 412 H -0.27 0.50 -0.08 -0.55 8.40 8.00 3kfaA1 ALA 412 HA -0.47 0.08 0.40 -0.75 4.34 3.60 3kfaA1 ALA 412 HB3 -0.79 -0.02 0.06 -0.04 1.41 0.62 3kfaA1 TYR 413 H -0.16 0.34 -0.12 -0.55 8.29 7.80 3kfaA1 TYR 413 HA -0.03 0.21 0.84 -0.75 4.56 4.83 3kfaA1 TYR 413 HB2 -0.05 0.05 0.08 -0.04 3.06 3.10 3kfaA1 TYR 413 HB3 -0.02 -0.02 0.12 -0.04 2.98 3.02 3kfaA1 TYR 413 HD2 -0.03 0.02 -0.01 -0.04 7.15 7.09 3kfaA1 TYR 413 HE2 0.04 -0.00 -0.04 -0.04 6.85 6.80 3kfaA1 ASN 414 H 0.02 0.27 -0.18 -0.55 8.53 8.09 3kfaA1 ASN 414 HA 0.27 0.18 0.33 -0.75 4.76 4.78 3kfaA1 ASN 414 HB2 0.13 -0.02 -0.26 -0.04 2.88 2.69 3kfaA1 ASN 414 HB3 0.15 0.10 0.16 -0.04 2.79 3.17 3kfaA1 ASN 414 HD21 0.16 -0.03 0.04 -0.04 7.03 7.15 3kfaA1 ASN 414 HD22 0.13 0.00 0.05 -0.04 7.74 7.88 3kfaA1 LYS 415 H -0.01 0.30 -0.22 -0.55 8.42 7.93 3kfaA1 LYS 415 HA 0.08 0.15 0.64 -0.75 4.32 4.44 3kfaA1 LYS 415 HB2 0.05 0.09 -0.07 -0.04 1.87 1.90 3kfaA1 LYS 415 HB3 -0.02 -0.06 -0.08 -0.04 1.79 1.60 3kfaA1 LYS 415 HG2 -0.01 -0.03 -0.08 -0.04 1.46 1.30 3kfaA1 LYS 415 HG3 -0.03 -0.12 -0.32 -0.04 1.46 0.95 3kfaA1 LYS 415 HD2 0.04 0.08 -0.01 -0.04 1.69 1.76 3kfaA1 LYS 415 HD3 0.02 0.04 -0.03 -0.04 1.68 1.67 3kfaA1 LYS 415 HE2 -0.00 -0.02 -0.05 -0.04 2.99 2.87 3kfaA1 LYS 415 HE3 0.01 -0.10 -0.15 -0.04 2.99 2.70 3kfaA1 PHE 416 H 0.26 0.32 0.16 -0.55 8.34 8.52 3kfaA1 PHE 416 HA 0.00 0.06 0.88 -0.75 4.62 4.81 3kfaA1 PHE 416 HB2 -0.02 0.08 0.06 -0.04 3.15 3.23 3kfaA1 PHE 416 HB3 -0.03 -0.07 -0.04 -0.04 3.06 2.88 3kfaA1 PHE 416 HD2 0.01 0.04 -0.13 -0.04 7.28 7.16 3kfaA1 PHE 416 HE2 0.04 0.08 -0.06 -0.04 7.38 7.40 3kfaA1 PHE 416 HZ -0.29 0.02 -0.10 -0.04 7.32 6.91 3kfaA1 SER 417 H 0.11 0.20 0.23 -0.55 8.46 8.45 3kfaA1 SER 417 HA 0.05 0.26 0.69 -0.75 4.49 4.74 3kfaA1 SER 417 HB2 0.03 0.03 0.11 -0.04 3.95 4.07 3kfaA1 SER 417 HB3 0.02 0.21 -0.36 -0.04 3.93 3.76 3kfaA1 ILE 418 H 0.05 0.30 0.15 -0.55 8.25 8.19 3kfaA1 ILE 418 HA 0.14 0.05 0.51 -0.75 4.18 4.13 3kfaA1 ILE 418 HB 0.06 0.03 0.13 -0.04 1.89 2.06 3kfaA1 ILE 418 HG12 0.04 -0.03 0.06 -0.04 1.49 1.53 3kfaA1 ILE 418 HG13 0.06 0.13 0.08 -0.04 1.21 1.44 3kfaA1 ILE 418 HG23 0.19 0.02 -0.01 -0.04 0.93 1.09 3kfaA1 ILE 418 HD13 0.07 -0.02 -0.17 -0.04 0.88 0.72 3kfaA1 LYS 419 H 0.04 0.10 -0.18 -0.55 8.42 7.82 3kfaA1 LYS 419 HA -0.02 0.16 0.50 -0.75 4.32 4.21 3kfaA1 LYS 419 HB2 0.01 -0.08 0.01 -0.04 1.87 1.77 3kfaA1 LYS 419 HB3 0.03 0.13 0.07 -0.04 1.79 1.97 3kfaA1 LYS 419 HG2 0.00 -0.13 -0.01 -0.04 1.46 1.29 3kfaA1 LYS 419 HG3 0.00 0.07 -0.15 -0.04 1.46 1.34 3kfaA1 LYS 419 HD2 -0.03 0.15 0.02 -0.04 1.69 1.78 3kfaA1 LYS 419 HD3 -0.06 -0.16 -0.10 -0.04 1.68 1.32 3kfaA1 LYS 419 HE2 -0.01 -0.14 -0.05 -0.04 2.99 2.74 3kfaA1 LYS 419 HE3 -0.01 0.14 -0.03 -0.04 2.99 3.05 3kfaA1 SER 420 H 0.05 0.06 -0.19 -0.55 8.46 7.83 3kfaA1 SER 420 HA 0.12 0.19 0.87 -0.75 4.49 4.92 3kfaA1 SER 420 HB2 -0.07 -0.01 0.19 -0.04 3.95 4.01 3kfaA1 SER 420 HB3 -0.14 0.08 0.18 -0.04 3.93 4.01 3kfaA1 ASP 421 H 0.18 0.38 -0.08 -0.55 8.40 8.33 3kfaA1 ASP 421 HA 0.29 -0.00 0.60 -0.75 4.63 4.77 3kfaA1 ASP 421 HB2 0.36 0.26 0.26 -0.04 2.71 3.54 3kfaA1 ASP 421 HB3 0.39 -0.00 0.06 -0.04 2.70 3.10 3kfaA1 VAL 422 H 0.10 0.38 -0.11 -0.55 8.24 8.07 3kfaA1 VAL 422 HA -0.15 -0.04 0.47 -0.75 4.13 3.66 3kfaA1 VAL 422 HB -0.07 0.18 0.23 -0.04 2.12 2.41 3kfaA1 VAL 422 HG13 -0.18 0.04 -0.08 -0.04 0.97 0.71 3kfaA1 VAL 422 HG23 -0.88 0.06 0.00 -0.04 0.95 0.09 3kfaA1 TRP 423 H 0.35 0.34 -0.12 -0.55 7.97 7.99 3kfaA1 TRP 423 HA 0.27 0.26 0.43 -0.75 4.62 4.83 3kfaA1 TRP 423 HB2 0.09 0.09 0.23 -0.04 3.23 3.60 3kfaA1 TRP 423 HB3 0.11 0.01 0.24 -0.04 3.23 3.55 3kfaA1 TRP 423 HD1 0.16 0.14 -0.56 -0.04 7.22 6.91 3kfaA1 TRP 423 HE1 -0.13 0.03 -0.33 -0.04 10.20 9.73 3kfaA1 TRP 423 HE3 0.07 0.14 0.05 -0.04 7.59 7.80 3kfaA1 TRP 423 HZ2 -0.26 -0.02 -0.04 -0.04 7.44 7.08 3kfaA1 TRP 423 HZ3 0.06 0.16 -0.39 -0.04 7.13 6.92 3kfaA1 TRP 423 HH2 0.01 0.04 -0.01 -0.04 7.19 7.19 3kfaA1 ALA 424 H 0.49 0.40 -0.14 -0.55 8.40 8.60 3kfaA1 ALA 424 HA 0.55 0.10 0.47 -0.75 4.34 4.70 3kfaA1 ALA 424 HB3 0.40 0.07 0.18 -0.04 1.41 2.02 3kfaA1 PHE 425 H 0.47 0.61 -0.16 -0.55 8.34 8.70 3kfaA1 PHE 425 HA 0.18 -0.09 0.43 -0.75 4.62 4.39 3kfaA1 PHE 425 HB2 0.41 -0.03 0.09 -0.04 3.15 3.57 3kfaA1 PHE 425 HB3 0.21 0.23 0.16 -0.04 3.06 3.61 3kfaA1 PHE 425 HD2 0.05 0.04 -0.14 -0.04 7.28 7.20 3kfaA1 PHE 425 HE2 -0.03 -0.01 -0.09 -0.04 7.38 7.21 3kfaA1 PHE 425 HZ -0.50 0.05 -0.04 -0.04 7.32 6.79 3kfaA1 GLY 426 H 0.16 0.55 -0.25 -0.55 8.43 8.34 3kfaA1 GLY 426 HA2 -0.30 -0.05 0.44 -0.51 4.01 3.58 3kfaA1 GLY 426 HA3 -0.51 0.17 0.32 -0.51 4.01 3.48 3kfaA1 VAL 427 H 0.34 0.46 -0.12 -0.55 8.24 8.37 3kfaA1 VAL 427 HA 0.29 0.02 0.54 -0.75 4.13 4.23 3kfaA1 VAL 427 HB 0.11 0.11 0.22 -0.04 2.12 2.52 3kfaA1 VAL 427 HG13 -0.84 -0.03 -0.04 -0.04 0.97 0.01 3kfaA1 VAL 427 HG23 -0.03 0.07 0.08 -0.04 0.95 1.02 3kfaA1 LEU 428 H 0.19 0.70 -0.05 -0.55 8.37 8.66 3kfaA1 LEU 428 HA 0.24 -0.11 0.48 -0.75 4.35 4.21 3kfaA1 LEU 428 HB2 0.21 -0.03 -0.01 -0.04 1.64 1.76 3kfaA1 LEU 428 HB3 -0.10 0.20 0.14 -0.04 1.64 1.84 3kfaA1 LEU 428 HG -0.15 0.06 -0.22 -0.04 1.64 1.30 3kfaA1 LEU 428 HD13 0.08 -0.07 -0.06 -0.04 0.93 0.84 3kfaA1 LEU 428 HD23 0.07 -0.02 -0.18 -0.04 0.89 0.71 3kfaA1 LEU 429 H -0.26 0.67 -0.18 -0.55 8.37 8.04 3kfaA1 LEU 429 HA -0.23 -0.03 0.44 -0.75 4.35 3.77 3kfaA1 LEU 429 HB2 -0.19 0.26 0.14 -0.04 1.64 1.82 3kfaA1 LEU 429 HB3 -0.09 -0.07 -0.04 -0.04 1.64 1.40 3kfaA1 LEU 429 HG -1.01 0.16 -0.01 -0.04 1.64 0.75 3kfaA1 LEU 429 HD13 0.09 -0.01 -0.07 -0.04 0.93 0.90 3kfaA1 LEU 429 HD23 -0.44 -0.03 -0.01 -0.04 0.89 0.37 3kfaA1 TRP 430 H 0.25 0.45 -0.29 -0.55 7.97 7.83 3kfaA1 TRP 430 HA 0.00 0.02 0.51 -0.75 4.62 4.40 3kfaA1 TRP 430 HB2 0.20 0.06 0.12 -0.04 3.23 3.57 3kfaA1 TRP 430 HB3 0.03 0.15 0.17 -0.04 3.23 3.54 3kfaA1 TRP 430 HD1 0.21 0.04 -0.04 -0.04 7.22 7.40 3kfaA1 TRP 430 HE1 -0.01 0.16 -0.03 -0.04 10.20 10.29 3kfaA1 TRP 430 HE3 -0.06 0.08 -0.44 -0.04 7.59 7.13 3kfaA1 TRP 430 HZ2 -0.05 -0.01 -0.03 -0.04 7.44 7.31 3kfaA1 TRP 430 HZ3 -0.04 0.17 -0.71 -0.04 7.13 6.51 3kfaA1 TRP 430 HH2 -0.03 0.10 -0.15 -0.04 7.19 7.07 3kfaA1 GLU 431 H 0.31 0.56 -0.04 -0.55 8.60 8.89 3kfaA1 GLU 431 HA 0.21 0.09 0.43 -0.75 4.29 4.26 3kfaA1 GLU 431 HB2 0.19 0.11 0.17 -0.04 2.09 2.52 3kfaA1 GLU 431 HB3 0.21 -0.09 -0.01 -0.04 1.99 2.05 3kfaA1 GLU 431 HG2 0.43 0.16 0.01 -0.04 2.34 2.89 3kfaA1 GLU 431 HG3 0.36 0.22 -0.01 -0.04 2.34 2.87 3kfaA1 ILE 432 H -0.02 0.57 -0.22 -0.55 8.25 8.03 3kfaA1 ILE 432 HA -0.11 0.00 0.40 -0.75 4.18 3.71 3kfaA1 ILE 432 HB -0.12 0.12 0.16 -0.04 1.89 2.01 3kfaA1 ILE 432 HG12 -0.06 -0.04 -0.04 -0.04 1.49 1.31 3kfaA1 ILE 432 HG13 -0.04 0.02 -0.01 -0.04 1.21 1.14 3kfaA1 ILE 432 HG23 -0.15 0.01 -0.09 -0.04 0.93 0.67 3kfaA1 ILE 432 HD13 -0.14 -0.02 -0.14 -0.04 0.88 0.54 3kfaA1 ALA 433 H -0.17 0.55 -0.13 -0.55 8.40 8.11 3kfaA1 ALA 433 HA -0.23 -0.01 0.28 -0.75 4.34 3.62 3kfaA1 ALA 433 HB3 -0.23 0.01 0.08 -0.04 1.41 1.23 3kfaA1 THR 434 H -0.38 0.34 -0.49 -0.55 8.28 7.20 3kfaA1 THR 434 HA -0.23 0.17 0.72 -0.75 4.39 4.29 3kfaA1 THR 434 HB -0.39 -0.05 0.14 -0.04 4.32 3.97 3kfaA1 THR 434 HG23 -1.46 0.01 -0.04 -0.04 1.22 -0.30 3kfaA1 TYR 435 H -0.33 0.48 -0.32 -0.55 8.29 7.57 3kfaA1 TYR 435 HA -0.02 0.00 0.30 -0.75 4.56 4.08 3kfaA1 TYR 435 HB2 -0.06 0.08 -0.13 -0.04 3.06 2.91 3kfaA1 TYR 435 HB3 -0.03 0.12 0.17 -0.04 2.98 3.20 3kfaA1 TYR 435 HD2 -0.06 0.03 -0.09 -0.04 7.15 6.99 3kfaA1 TYR 435 HE2 -0.05 -0.01 -0.00 -0.04 6.85 6.75 3kfaA1 GLY 436 H -0.02 0.52 -0.15 -0.55 8.43 8.24 3kfaA1 GLY 436 HA2 0.13 -0.11 0.19 -0.51 4.01 3.71 3kfaA1 GLY 436 HA3 0.11 0.11 0.34 -0.51 4.01 4.06 3kfaA1 MET 437 H -0.01 0.09 -0.18 -0.55 8.47 7.83 3kfaA1 MET 437 HA 0.14 0.07 0.59 -0.75 4.52 4.56 3kfaA1 MET 437 HB2 -0.11 -0.05 -0.01 -0.04 2.15 1.94 3kfaA1 MET 437 HB3 0.27 0.07 -0.00 -0.04 2.03 2.32 3kfaA1 MET 437 HG2 0.06 -0.03 0.01 -0.04 2.63 2.64 3kfaA1 MET 437 HG3 -0.04 0.28 0.01 -0.04 2.56 2.77 3kfaA1 MET 437 HE3 0.24 -0.01 -0.00 -0.04 2.10 2.29 3kfaA1 SER 438 H 0.20 0.08 0.13 -0.55 8.46 8.33 3kfaA1 SER 438 HA 0.27 0.08 0.60 -0.75 4.49 4.68 3kfaA1 SER 438 HB2 0.18 -0.02 0.09 -0.04 3.95 4.15 3kfaA1 SER 438 HB3 0.14 -0.05 0.10 -0.04 3.93 4.09 3kfaA1 PRO 439 HA -1.10 0.09 0.27 -0.51 4.44 3.20 3kfaA1 PRO 439 HB2 -0.57 0.04 -0.06 -0.04 2.28 1.65 3kfaA1 PRO 439 HB3 -1.05 0.03 0.07 -0.04 2.02 1.02 3kfaA1 PRO 439 HG2 -1.67 0.00 -0.03 -0.04 2.03 0.29 3kfaA1 PRO 439 HG3 -0.38 0.07 -0.01 -0.04 2.03 1.67 3kfaA1 PRO 439 HD2 -0.22 0.04 0.11 -0.04 3.68 3.57 3kfaA1 PRO 439 HD3 0.14 0.17 0.22 -0.04 3.65 4.14 3kfaA1 TYR 440 H -1.22 0.09 0.10 -0.55 8.29 6.71 3kfaA1 TYR 440 HA -0.25 0.01 0.29 -0.75 4.56 3.86 3kfaA1 TYR 440 HB2 -0.21 0.11 -0.05 -0.04 3.06 2.86 3kfaA1 TYR 440 HB3 -0.15 -0.04 0.08 -0.04 2.98 2.84 3kfaA1 TYR 440 HD2 -0.21 -0.02 -0.16 -0.04 7.15 6.72 3kfaA1 TYR 440 HE2 -0.30 0.18 -0.01 -0.04 6.85 6.68 3kfaA1 PRO 441 HA 0.06 0.03 0.22 -0.51 4.44 4.24 3kfaA1 PRO 441 HB2 0.09 0.00 -0.02 -0.04 2.28 2.31 3kfaA1 PRO 441 HB3 0.14 0.06 0.05 -0.04 2.02 2.23 3kfaA1 PRO 441 HG2 0.13 -0.01 0.04 -0.04 2.03 2.15 3kfaA1 PRO 441 HG3 0.30 0.06 0.02 -0.04 2.03 2.37 3kfaA1 PRO 441 HD2 -0.16 -0.02 0.12 -0.04 3.68 3.58 3kfaA1 PRO 441 HD3 -0.10 0.21 -0.04 -0.04 3.65 3.67 3kfaA1 GLY 442 H 0.04 0.14 0.14 -0.55 8.43 8.20 3kfaA1 GLY 442 HA2 0.02 -0.04 0.30 -0.51 4.01 3.79 3kfaA1 GLY 442 HA3 0.02 0.07 0.32 -0.51 4.01 3.91 3kfaA1 ILE 443 H 0.01 0.55 -0.39 -0.55 8.25 7.88 3kfaA1 ILE 443 HA -0.04 0.05 0.77 -0.75 4.18 4.20 3kfaA1 ILE 443 HB 0.00 0.15 0.03 -0.04 1.89 2.03 3kfaA1 ILE 443 HG12 -0.10 -0.03 -0.12 -0.04 1.49 1.20 3kfaA1 ILE 443 HG13 -0.01 0.17 -0.32 -0.04 1.21 1.00 3kfaA1 ILE 443 HG23 -0.13 0.01 -0.19 -0.04 0.93 0.58 3kfaA1 ILE 443 HD13 -0.06 -0.03 -0.12 -0.04 0.88 0.62 3kfaA1 ASP 444 H -0.04 0.13 0.12 -0.55 8.40 8.06 3kfaA1 ASP 444 HA -0.02 0.11 0.43 -0.75 4.63 4.40 3kfaA1 ASP 444 HB2 -0.04 -0.06 0.06 -0.04 2.71 2.64 3kfaA1 ASP 444 HB3 -0.02 -0.06 0.08 -0.04 2.70 2.66 3kfaA1 LEU 445 H -0.02 0.19 0.18 -0.55 8.37 8.18 3kfaA1 LEU 445 HA -0.08 0.12 0.41 -0.75 4.35 4.05 3kfaA1 LEU 445 HB2 -0.01 -0.02 0.12 -0.04 1.64 1.68 3kfaA1 LEU 445 HB3 -0.03 0.03 0.04 -0.04 1.64 1.64 3kfaA1 LEU 445 HG 0.00 0.00 0.12 -0.04 1.64 1.72 3kfaA1 LEU 445 HD13 0.03 0.04 0.04 -0.04 0.93 1.00 3kfaA1 LEU 445 HD23 -0.01 0.01 0.03 -0.04 0.89 0.88 3kfaA1 SER 446 H -0.03 0.06 -0.30 -0.55 8.46 7.64 3kfaA1 SER 446 HA -0.03 0.11 0.31 -0.75 4.49 4.13 3kfaA1 SER 446 HB2 -0.02 0.05 0.07 -0.04 3.95 4.00 3kfaA1 SER 446 HB3 -0.02 0.01 0.07 -0.04 3.93 3.95 3kfaA1 GLN 447 H -0.06 0.44 -0.55 -0.55 8.47 7.75 3kfaA1 GLN 447 HA -0.04 0.16 0.67 -0.75 4.36 4.40 3kfaA1 GLN 447 HB2 -0.09 0.14 -0.01 -0.04 2.15 2.15 3kfaA1 GLN 447 HB3 -0.08 -0.01 0.04 -0.04 2.02 1.93 3kfaA1 GLN 447 HG2 -0.04 -0.14 -0.17 -0.04 2.40 2.00 3kfaA1 GLN 447 HG3 -0.05 -0.00 -0.01 -0.04 2.39 2.29 3kfaA1 GLN 447 HE21 -0.03 0.02 -0.03 -0.04 6.97 6.89 3kfaA1 GLN 447 HE22 -0.03 -0.02 -0.03 -0.04 7.69 7.57 3kfaA1 VAL 448 H -0.11 0.37 -0.19 -0.55 8.24 7.76 3kfaA1 VAL 448 HA -0.23 0.05 0.15 -0.75 4.13 3.35 3kfaA1 VAL 448 HB -0.18 0.05 0.09 -0.04 2.12 2.03 3kfaA1 VAL 448 HG13 -0.50 0.01 -0.16 -0.04 0.97 0.28 3kfaA1 VAL 448 HG23 -0.32 0.01 -0.06 -0.04 0.95 0.54 3kfaA1 TYR 449 H 0.03 0.17 -0.14 -0.55 8.29 7.80 3kfaA1 TYR 449 HA -0.06 0.10 0.32 -0.75 4.56 4.17 3kfaA1 TYR 449 HB2 -0.12 0.03 0.06 -0.04 3.06 2.99 3kfaA1 TYR 449 HB3 -0.06 -0.01 0.03 -0.04 2.98 2.90 3kfaA1 TYR 449 HD2 -0.09 0.01 -0.14 -0.04 7.15 6.89 3kfaA1 TYR 449 HE2 -0.07 0.06 0.01 -0.04 6.85 6.80 3kfaA1 GLU 450 H 0.09 0.13 -0.23 -0.55 8.60 8.04 3kfaA1 GLU 450 HA 0.06 0.04 0.40 -0.75 4.29 4.03 3kfaA1 GLU 450 HB2 -0.00 0.10 0.10 -0.04 2.09 2.25 3kfaA1 GLU 450 HB3 -0.00 0.01 -0.02 -0.04 1.99 1.93 3kfaA1 GLU 450 HG2 0.06 0.00 0.03 -0.04 2.34 2.40 3kfaA1 GLU 450 HG3 0.08 -0.04 0.05 -0.04 2.34 2.40 3kfaA1 LEU 451 H -0.05 0.51 -0.19 -0.55 8.37 8.09 3kfaA1 LEU 451 HA -0.02 0.02 0.48 -0.75 4.35 4.07 3kfaA1 LEU 451 HB2 -0.08 0.14 0.09 -0.04 1.64 1.75 3kfaA1 LEU 451 HB3 -0.03 -0.03 -0.06 -0.04 1.64 1.48 3kfaA1 LEU 451 HG -0.11 0.01 -0.00 -0.04 1.64 1.49 3kfaA1 LEU 451 HD13 -0.28 -0.02 -0.13 -0.04 0.93 0.45 3kfaA1 LEU 451 HD23 -0.21 -0.01 -0.02 -0.04 0.89 0.61 3kfaA1 LEU 452 H -0.02 0.58 -0.01 -0.55 8.37 8.37 3kfaA1 LEU 452 HA 0.17 0.27 0.46 -0.75 4.35 4.49 3kfaA1 LEU 452 HB2 -0.03 0.04 0.17 -0.04 1.64 1.78 3kfaA1 LEU 452 HB3 0.30 -0.03 0.06 -0.04 1.64 1.93 3kfaA1 LEU 452 HG -0.04 0.15 0.07 -0.04 1.64 1.78 3kfaA1 LEU 452 HD13 -0.11 -0.04 -0.06 -0.04 0.93 0.68 3kfaA1 LEU 452 HD23 0.26 0.05 0.03 -0.04 0.89 1.19 3kfaA1 GLU 453 H -0.13 0.49 -0.26 -0.55 8.60 8.16 3kfaA1 GLU 453 HA -0.90 0.01 0.38 -0.75 4.29 3.02 3kfaA1 GLU 453 HB2 -0.31 0.04 0.11 -0.04 2.09 1.89 3kfaA1 GLU 453 HB3 -0.16 0.10 0.09 -0.04 1.99 1.98 3kfaA1 GLU 453 HG2 -0.35 0.00 0.03 -0.04 2.34 1.98 3kfaA1 GLU 453 HG3 -0.65 -0.04 0.07 -0.04 2.34 1.68 3kfaA1 LYS 454 H -0.07 0.35 -0.35 -0.55 8.42 7.79 3kfaA1 LYS 454 HA -0.11 0.07 0.68 -0.75 4.32 4.21 3kfaA1 LYS 454 HB2 -0.00 0.08 0.16 -0.04 1.87 2.06 3kfaA1 LYS 454 HB3 -0.01 -0.07 0.15 -0.04 1.79 1.81 3kfaA1 LYS 454 HG2 -0.05 -0.04 0.03 -0.04 1.46 1.35 3kfaA1 LYS 454 HG3 -0.05 0.18 0.05 -0.04 1.46 1.59 3kfaA1 LYS 454 HD2 -0.02 -0.03 0.01 -0.04 1.69 1.61 3kfaA1 LYS 454 HD3 -0.03 -0.06 -0.01 -0.04 1.68 1.54 3kfaA1 LYS 454 HE2 -0.03 0.03 -0.22 -0.04 2.99 2.72 3kfaA1 LYS 454 HE3 -0.03 0.00 -0.04 -0.04 2.99 2.89 3kfaA1 ASP 455 H -0.04 0.47 -0.49 -0.55 8.40 7.80 3kfaA1 ASP 455 HA 0.06 0.13 0.28 -0.75 4.63 4.35 3kfaA1 ASP 455 HB2 -0.04 -0.04 -0.25 -0.04 2.71 2.34 3kfaA1 ASP 455 HB3 0.01 0.03 0.25 -0.04 2.70 2.95 3kfaA1 TYR 456 H 0.15 0.34 -0.15 -0.55 8.29 8.07 3kfaA1 TYR 456 HA 0.03 0.03 0.57 -0.75 4.56 4.43 3kfaA1 TYR 456 HB2 0.00 -0.02 0.01 -0.04 3.06 3.01 3kfaA1 TYR 456 HB3 0.00 -0.03 -0.16 -0.04 2.98 2.74 3kfaA1 TYR 456 HD2 0.03 -0.02 -0.22 -0.04 7.15 6.90 3kfaA1 TYR 456 HE2 0.08 -0.06 -0.15 -0.04 6.85 6.67 3kfaA1 ARG 457 H -0.68 0.25 0.17 -0.55 8.46 7.65 3kfaA1 ARG 457 HA -0.33 0.10 0.55 -0.75 4.34 3.91 3kfaA1 ARG 457 HB2 -0.04 -0.02 -0.04 -0.04 1.90 1.76 3kfaA1 ARG 457 HB3 0.00 -0.02 0.02 -0.04 1.80 1.77 3kfaA1 ARG 457 HG2 0.02 0.09 -0.51 -0.04 1.67 1.23 3kfaA1 ARG 457 HG3 0.12 -0.02 -0.09 -0.04 1.67 1.64 3kfaA1 ARG 457 HD2 -0.19 -0.09 0.03 -0.04 3.22 2.93 3kfaA1 ARG 457 HD3 -0.01 0.16 0.12 -0.04 3.22 3.45 3kfaA1 MET 458 H -0.72 0.11 0.06 -0.55 8.47 7.37 3kfaA1 MET 458 HA -0.26 -0.02 0.40 -0.75 4.52 3.88 3kfaA1 MET 458 HB2 -0.55 0.01 0.07 -0.04 2.15 1.64 3kfaA1 MET 458 HB3 -0.32 0.13 0.02 -0.04 2.03 1.82 3kfaA1 MET 458 HG2 -0.85 -0.01 0.08 -0.04 2.63 1.81 3kfaA1 MET 458 HG3 -1.58 0.02 0.07 -0.04 2.56 1.04 3kfaA1 MET 458 HE3 -1.28 0.04 0.03 -0.04 2.10 0.85 3kfaA1 GLU 459 H 0.06 0.03 0.15 -0.55 8.60 8.30 3kfaA1 GLU 459 HA 0.07 0.09 0.51 -0.75 4.29 4.21 3kfaA1 GLU 459 HB2 0.09 -0.01 -0.06 -0.04 2.09 2.07 3kfaA1 GLU 459 HB3 -0.01 0.00 0.06 -0.04 1.99 2.01 3kfaA1 GLU 459 HG2 0.08 -0.03 0.10 -0.04 2.34 2.44 3kfaA1 GLU 459 HG3 0.08 -0.01 0.02 -0.04 2.34 2.40 3kfaA1 ARG 460 H -0.45 0.07 0.10 -0.55 8.46 7.63 3kfaA1 ARG 460 HA -0.44 0.11 0.44 -0.75 4.34 3.70 3kfaA1 ARG 460 HB2 -1.58 -0.02 0.09 -0.04 1.90 0.34 3kfaA1 ARG 460 HB3 -0.43 -0.06 0.09 -0.04 1.80 1.36 3kfaA1 ARG 460 HG2 -0.21 0.20 -0.24 -0.04 1.67 1.39 3kfaA1 ARG 460 HG3 -0.27 -0.04 -0.02 -0.04 1.67 1.30 3kfaA1 ARG 460 HD2 -0.08 0.21 -0.15 -0.04 3.22 3.16 3kfaA1 ARG 460 HD3 -0.19 -0.08 -0.04 -0.04 3.22 2.86 3kfaA1 PRO 461 HA -0.08 0.02 0.43 -0.51 4.44 4.30 3kfaA1 PRO 461 HB2 -0.23 0.07 -0.11 -0.04 2.28 1.96 3kfaA1 PRO 461 HB3 -0.37 0.04 0.01 -0.04 2.02 1.65 3kfaA1 PRO 461 HG2 -0.56 0.01 0.02 -0.04 2.03 1.46 3kfaA1 PRO 461 HG3 -0.65 0.07 0.03 -0.04 2.03 1.44 3kfaA1 PRO 461 HD2 -0.04 0.00 0.15 -0.04 3.68 3.75 3kfaA1 PRO 461 HD3 0.20 0.24 0.23 -0.04 3.65 4.28 3kfaA1 GLU 462 H -0.07 0.10 0.15 -0.55 8.60 8.23 3kfaA1 GLU 462 HA -0.05 0.00 0.49 -0.75 4.29 3.98 3kfaA1 GLU 462 HB2 -0.03 0.01 0.15 -0.04 2.09 2.17 3kfaA1 GLU 462 HB3 -0.04 0.03 0.12 -0.04 1.99 2.06 3kfaA1 GLU 462 HG2 -0.02 0.00 -0.00 -0.04 2.34 2.28 3kfaA1 GLU 462 HG3 -0.03 0.03 -0.16 -0.04 2.34 2.14 3kfaA1 GLY 463 H -0.04 0.10 0.15 -0.55 8.43 8.09 3kfaA1 GLY 463 HA2 -0.02 -0.06 0.32 -0.51 4.01 3.75 3kfaA1 GLY 463 HA3 -0.02 0.15 0.51 -0.51 4.01 4.15 3kfaA1 CYS 464 H -0.07 0.53 -0.42 -0.55 8.50 8.00 3kfaA1 CYS 464 HA -0.04 0.10 0.51 -0.75 4.58 4.40 3kfaA1 CYS 464 HB2 -0.09 0.05 -0.01 -0.04 2.97 2.87 3kfaA1 CYS 464 HB3 -0.07 0.04 0.05 -0.04 2.97 2.94 3kfaA1 PRO 465 HA -0.01 0.07 0.46 -0.51 4.44 4.46 3kfaA1 PRO 465 HB2 -0.01 -0.21 0.07 -0.04 2.28 2.09 3kfaA1 PRO 465 HB3 -0.01 0.04 0.13 -0.04 2.02 2.14 3kfaA1 PRO 465 HG2 0.02 0.03 0.10 -0.04 2.03 2.13 3kfaA1 PRO 465 HG3 0.00 0.11 0.12 -0.04 2.03 2.22 3kfaA1 PRO 465 HD2 0.01 0.04 0.21 -0.04 3.68 3.89 3kfaA1 PRO 465 HD3 -0.01 0.38 0.35 -0.04 3.65 4.32 3kfaA1 GLU 466 H -0.00 0.18 0.19 -0.55 8.60 8.42 3kfaA1 GLU 466 HA 0.05 0.15 0.38 -0.75 4.29 4.12 3kfaA1 GLU 466 HB2 -0.00 -0.04 0.14 -0.04 2.09 2.15 3kfaA1 GLU 466 HB3 0.02 0.04 0.04 -0.04 1.99 2.05 3kfaA1 GLU 466 HG2 -0.01 0.04 0.10 -0.04 2.34 2.44 3kfaA1 GLU 466 HG3 -0.00 0.02 0.07 -0.04 2.34 2.39 3kfaA1 LYS 467 H -0.02 0.09 -0.14 -0.55 8.42 7.79 3kfaA1 LYS 467 HA -0.05 0.10 0.37 -0.75 4.32 3.99 3kfaA1 LYS 467 HB2 -0.07 -0.03 0.03 -0.04 1.87 1.75 3kfaA1 LYS 467 HB3 -0.12 0.06 -0.05 -0.04 1.79 1.64 3kfaA1 LYS 467 HG2 -0.05 0.04 0.02 -0.04 1.46 1.43 3kfaA1 LYS 467 HG3 -0.04 -0.04 0.04 -0.04 1.46 1.38 3kfaA1 LYS 467 HD2 -0.06 -0.00 0.00 -0.04 1.69 1.59 3kfaA1 LYS 467 HD3 -0.09 0.03 -0.01 -0.04 1.68 1.57 3kfaA1 LYS 467 HE2 -0.05 0.02 -0.01 -0.04 2.99 2.92 3kfaA1 LYS 467 HE3 -0.04 -0.00 -0.00 -0.04 2.99 2.91 3kfaA1 VAL 468 H -0.03 0.13 -0.37 -0.55 8.24 7.42 3kfaA1 VAL 468 HA -0.11 0.07 0.52 -0.75 4.13 3.85 3kfaA1 VAL 468 HB 0.03 0.15 0.07 -0.04 2.12 2.34 3kfaA1 VAL 468 HG13 0.15 0.01 -0.11 -0.04 0.97 0.99 3kfaA1 VAL 468 HG23 -0.01 -0.02 0.00 -0.04 0.95 0.88 3kfaA1 TYR 469 H 0.11 0.52 -0.13 -0.55 8.29 8.24 3kfaA1 TYR 469 HA -0.10 0.05 0.47 -0.75 4.56 4.22 3kfaA1 TYR 469 HB2 -0.03 0.05 0.02 -0.04 3.06 3.06 3kfaA1 TYR 469 HB3 -0.04 0.07 0.08 -0.04 2.98 3.05 3kfaA1 TYR 469 HD2 0.01 0.00 -0.07 -0.04 7.15 7.05 3kfaA1 TYR 469 HE2 0.12 0.09 -0.19 -0.04 6.85 6.83 3kfaA1 GLU 470 H -0.02 0.59 -0.14 -0.55 8.60 8.49 3kfaA1 GLU 470 HA -0.21 0.03 0.46 -0.75 4.29 3.82 3kfaA1 GLU 470 HB2 -0.08 0.09 0.15 -0.04 2.09 2.21 3kfaA1 GLU 470 HB3 -0.09 -0.03 -0.01 -0.04 1.99 1.82 3kfaA1 GLU 470 HG2 -0.04 -0.01 0.02 -0.04 2.34 2.27 3kfaA1 GLU 470 HG3 0.01 0.14 0.04 -0.04 2.34 2.48 3kfaA1 LEU 471 H -0.14 0.39 -0.32 -0.55 8.37 7.76 3kfaA1 LEU 471 HA -0.14 0.01 0.50 -0.75 4.35 3.97 3kfaA1 LEU 471 HB2 -0.07 0.14 0.20 -0.04 1.64 1.87 3kfaA1 LEU 471 HB3 0.07 -0.05 -0.00 -0.04 1.64 1.62 3kfaA1 LEU 471 HG -0.15 0.01 0.02 -0.04 1.64 1.49 3kfaA1 LEU 471 HD13 -0.49 -0.01 -0.05 -0.04 0.93 0.34 3kfaA1 LEU 471 HD23 -0.03 -0.02 0.01 -0.04 0.89 0.81 3kfaA1 MET 472 H -0.31 0.51 -0.07 -0.55 8.47 8.05 3kfaA1 MET 472 HA -0.78 -0.03 0.47 -0.75 4.52 3.43 3kfaA1 MET 472 HB2 -0.75 0.16 0.15 -0.04 2.15 1.67 3kfaA1 MET 472 HB3 -1.93 -0.02 -0.08 -0.04 2.03 -0.05 3kfaA1 MET 472 HG2 -0.41 0.05 0.07 -0.04 2.63 2.29 3kfaA1 MET 472 HG3 -0.20 0.07 0.01 -0.04 2.56 2.40 3kfaA1 MET 472 HE3 0.07 -0.02 -0.26 -0.04 2.10 1.85 3kfaA1 ARG 473 H -0.63 0.55 -0.20 -0.55 8.46 7.63 3kfaA1 ARG 473 HA -0.34 0.05 0.31 -0.75 4.34 3.60 3kfaA1 ARG 473 HB2 -0.32 0.06 0.09 -0.04 1.90 1.69 3kfaA1 ARG 473 HB3 -0.18 -0.03 -0.02 -0.04 1.80 1.53 3kfaA1 ARG 473 HG2 -1.16 0.18 0.00 -0.04 1.67 0.65 3kfaA1 ARG 473 HG3 -0.47 -0.07 -0.05 -0.04 1.67 1.03 3kfaA1 ARG 473 HD2 -0.06 -0.02 -0.11 -0.04 3.22 2.99 3kfaA1 ARG 473 HD3 -0.23 0.04 -0.08 -0.04 3.22 2.91 3kfaA1 ALA 474 H -0.28 0.47 -0.22 -0.55 8.40 7.83 3kfaA1 ALA 474 HA -0.10 0.03 0.53 -0.75 4.34 4.05 3kfaA1 ALA 474 HB3 -0.12 0.01 0.13 -0.04 1.41 1.40 3kfaA1 CYS 475 H -0.37 0.54 -0.13 -0.55 8.50 7.99 3kfaA1 CYS 475 HA -0.12 -0.03 0.40 -0.75 4.58 4.08 3kfaA1 CYS 475 HB2 -0.72 0.15 0.19 -0.04 2.97 2.55 3kfaA1 CYS 475 HB3 -0.19 0.02 0.05 -0.04 2.97 2.81 3kfaA1 TRP 476 H -0.36 0.29 -0.56 -0.55 7.97 6.79 3kfaA1 TRP 476 HA -1.17 0.12 0.74 -0.75 4.62 3.55 3kfaA1 TRP 476 HB2 -0.44 0.04 0.06 -0.04 3.23 2.85 3kfaA1 TRP 476 HB3 -0.90 -0.06 0.13 -0.04 3.23 2.36 3kfaA1 TRP 476 HD1 -1.82 0.05 -0.20 -0.04 7.22 5.21 3kfaA1 TRP 476 HE1 -0.53 -0.08 -0.11 -0.04 10.20 9.43 3kfaA1 TRP 476 HE3 -0.32 0.03 -0.11 -0.04 7.59 7.14 3kfaA1 TRP 476 HZ2 -0.25 0.00 -0.32 -0.04 7.44 6.83 3kfaA1 TRP 476 HZ3 -0.14 0.17 -0.11 -0.04 7.13 7.00 3kfaA1 TRP 476 HH2 -0.10 -0.01 -0.08 -0.04 7.19 6.95 3kfaA1 GLN 477 H 0.06 0.36 -0.47 -0.55 8.47 7.88 3kfaA1 GLN 477 HA 0.20 -0.00 0.55 -0.75 4.36 4.36 3kfaA1 GLN 477 HB2 0.10 0.08 -0.14 -0.04 2.15 2.15 3kfaA1 GLN 477 HB3 0.14 -0.17 -0.10 -0.04 2.02 1.85 3kfaA1 GLN 477 HG2 0.02 0.14 0.12 -0.04 2.40 2.63 3kfaA1 GLN 477 HG3 0.03 0.10 -0.04 -0.04 2.39 2.44 3kfaA1 GLN 477 HE21 0.03 -0.07 -0.02 -0.04 6.97 6.87 3kfaA1 GLN 477 HE22 -0.00 0.04 -0.07 -0.04 7.69 7.61 3kfaA1 TRP 478 H 0.41 0.09 0.15 -0.55 7.97 8.08 3kfaA1 TRP 478 HA 0.24 0.10 0.31 -0.75 4.62 4.52 3kfaA1 TRP 478 HB2 0.09 0.12 0.13 -0.04 3.23 3.53 3kfaA1 TRP 478 HB3 0.07 -0.10 0.13 -0.04 3.23 3.29 3kfaA1 TRP 478 HD1 0.04 -0.06 -0.19 -0.04 7.22 6.97 3kfaA1 TRP 478 HE1 0.05 -0.04 -0.05 -0.04 10.20 10.12 3kfaA1 TRP 478 HE3 0.02 0.13 -0.04 -0.04 7.59 7.66 3kfaA1 TRP 478 HZ2 0.02 -0.03 -0.03 -0.04 7.44 7.37 3kfaA1 TRP 478 HZ3 -0.34 -0.03 -0.30 -0.04 7.13 6.42 3kfaA1 TRP 478 HH2 -0.68 -0.01 -0.02 -0.04 7.19 6.44 3kfaA1 ASN 479 H 0.29 0.06 -0.09 -0.55 8.53 8.24 3kfaA1 ASN 479 HA 0.05 0.14 0.59 -0.75 4.76 4.78 3kfaA1 ASN 479 HB2 0.21 0.05 0.07 -0.04 2.88 3.17 3kfaA1 ASN 479 HB3 0.13 -0.02 0.09 -0.04 2.79 2.94 3kfaA1 ASN 479 HD21 0.06 0.02 -0.02 -0.04 7.03 7.04 3kfaA1 ASN 479 HD22 0.09 0.04 -0.01 -0.04 7.74 7.82 3kfaA1 PRO 480 HA 0.05 0.22 0.31 -0.51 4.44 4.50 3kfaA1 PRO 480 HB2 -0.00 -0.02 -0.04 -0.04 2.28 2.18 3kfaA1 PRO 480 HB3 -0.02 -0.01 0.02 -0.04 2.02 1.97 3kfaA1 PRO 480 HG2 -0.02 0.01 0.08 -0.04 2.03 2.05 3kfaA1 PRO 480 HG3 -0.07 0.01 0.06 -0.04 2.03 1.99 3kfaA1 PRO 480 HD2 -0.03 0.04 0.26 -0.04 3.68 3.91 3kfaA1 PRO 480 HD3 -0.16 0.32 0.27 -0.04 3.65 4.03 3kfaA1 SER 481 H 0.03 0.08 -0.29 -0.55 8.46 7.73 3kfaA1 SER 481 HA 0.01 0.07 0.36 -0.75 4.49 4.18 3kfaA1 SER 481 HB2 0.03 0.01 -0.06 -0.04 3.95 3.89 3kfaA1 SER 481 HB3 0.02 0.03 0.06 -0.04 3.93 3.99 3kfaA1 ASP 482 H 0.05 0.38 -0.47 -0.55 8.40 7.81 3kfaA1 ASP 482 HA 0.02 0.09 0.65 -0.75 4.63 4.65 3kfaA1 ASP 482 HB2 0.08 0.13 0.03 -0.04 2.71 2.91 3kfaA1 ASP 482 HB3 0.05 -0.01 0.08 -0.04 2.70 2.78 3kfaA1 ARG 483 H 0.03 0.32 -0.27 -0.55 8.46 7.98 3kfaA1 ARG 483 HA -0.01 0.27 0.57 -0.75 4.34 4.41 3kfaA1 ARG 483 HB2 0.00 -0.03 0.14 -0.04 1.90 1.97 3kfaA1 ARG 483 HB3 -0.03 -0.04 0.08 -0.04 1.80 1.77 3kfaA1 ARG 483 HG2 0.10 0.10 -0.03 -0.04 1.67 1.79 3kfaA1 ARG 483 HG3 0.10 -0.06 -0.05 -0.04 1.67 1.62 3kfaA1 ARG 483 HD2 0.11 -0.18 0.10 -0.04 3.22 3.22 3kfaA1 ARG 483 HD3 0.23 0.10 0.12 -0.04 3.22 3.63 3kfaA1 PRO 484 HA -0.05 0.04 0.43 -0.51 4.44 4.35 3kfaA1 PRO 484 HB2 -0.07 -0.00 0.01 -0.04 2.28 2.18 3kfaA1 PRO 484 HB3 -0.05 0.02 0.07 -0.04 2.02 2.02 3kfaA1 PRO 484 HG2 -0.11 -0.01 -0.05 -0.04 2.03 1.82 3kfaA1 PRO 484 HG3 -0.08 0.03 -0.00 -0.04 2.03 1.94 3kfaA1 PRO 484 HD2 -0.09 0.13 -0.08 -0.04 3.68 3.61 3kfaA1 PRO 484 HD3 -0.07 0.21 0.06 -0.04 3.65 3.82 3kfaA1 SER 485 H -0.05 0.07 0.16 -0.55 8.46 8.10 3kfaA1 SER 485 HA -0.12 0.22 0.77 -0.75 4.49 4.61 3kfaA1 SER 485 HB2 0.01 -0.03 0.16 -0.04 3.95 4.05 3kfaA1 SER 485 HB3 -0.01 0.16 0.14 -0.04 3.93 4.18 3kfaA1 PHE 486 H 0.02 0.21 0.13 -0.55 8.34 8.15 3kfaA1 PHE 486 HA -0.11 0.13 0.50 -0.75 4.62 4.39 3kfaA1 PHE 486 HB2 -0.06 0.04 0.03 -0.04 3.15 3.12 3kfaA1 PHE 486 HB3 -0.10 0.06 -0.13 -0.04 3.06 2.85 3kfaA1 PHE 486 HD2 -0.24 -0.01 0.01 -0.04 7.28 7.00 3kfaA1 PHE 486 HE2 -0.32 0.00 -0.03 -0.04 7.38 6.99 3kfaA1 PHE 486 HZ 0.06 0.09 -0.41 -0.04 7.32 7.02 3kfaA1 ALA 487 H 0.10 0.11 -0.10 -0.55 8.40 7.96 3kfaA1 ALA 487 HA 0.12 0.12 0.53 -0.75 4.34 4.35 3kfaA1 ALA 487 HB3 0.06 0.03 0.06 -0.04 1.41 1.52 3kfaA1 GLU 488 H 0.04 0.05 -0.29 -0.55 8.60 7.86 3kfaA1 GLU 488 HA 0.04 0.08 0.43 -0.75 4.29 4.08 3kfaA1 GLU 488 HB2 -0.01 0.09 0.14 -0.04 2.09 2.27 3kfaA1 GLU 488 HB3 -0.00 0.05 0.00 -0.04 1.99 2.00 3kfaA1 GLU 488 HG2 0.01 0.05 0.03 -0.04 2.34 2.38 3kfaA1 GLU 488 HG3 0.01 -0.09 0.04 -0.04 2.34 2.26 3kfaA1 ILE 489 H 0.03 0.50 -0.12 -0.55 8.25 8.11 3kfaA1 ILE 489 HA 0.09 0.03 0.40 -0.75 4.18 3.96 3kfaA1 ILE 489 HB 0.04 0.00 0.15 -0.04 1.89 2.04 3kfaA1 ILE 489 HG12 0.04 -0.00 -0.02 -0.04 1.49 1.46 3kfaA1 ILE 489 HG13 -0.06 0.05 -0.05 -0.04 1.21 1.11 3kfaA1 ILE 489 HG23 0.10 -0.01 -0.14 -0.04 0.93 0.84 3kfaA1 ILE 489 HD13 -0.32 -0.01 -0.17 -0.04 0.88 0.34 3kfaA1 HIS 490 H 0.20 0.71 -0.13 -0.55 8.41 8.65 3kfaA1 HIS 490 HA 0.15 0.00 0.37 -0.75 4.63 4.41 3kfaA1 HIS 490 HB2 0.03 0.05 -0.13 -0.04 3.26 3.17 3kfaA1 HIS 490 HB3 0.06 0.09 0.13 -0.04 3.20 3.44 3kfaA1 HIS 490 HD2 0.07 0.02 -0.14 -0.04 6.97 6.88 3kfaA1 HIS 490 HE1 0.07 0.02 -0.02 -0.04 7.75 7.77 3kfaA1 GLN 491 H 0.10 0.51 -0.17 -0.55 8.47 8.37 3kfaA1 GLN 491 HA -0.07 0.00 0.45 -0.75 4.36 3.98 3kfaA1 GLN 491 HB2 0.07 0.02 0.12 -0.04 2.15 2.32 3kfaA1 GLN 491 HB3 0.03 0.10 0.15 -0.04 2.02 2.26 3kfaA1 GLN 491 HG2 0.02 -0.01 -0.02 -0.04 2.40 2.35 3kfaA1 GLN 491 HG3 -0.00 -0.01 -0.24 -0.04 2.39 2.10 3kfaA1 GLN 491 HE21 0.02 0.00 0.01 -0.04 6.97 6.96 3kfaA1 GLN 491 HE22 0.00 -0.00 -0.01 -0.04 7.69 7.63 3kfaA1 ALA 492 H 0.01 0.55 -0.17 -0.55 8.40 8.24 3kfaA1 ALA 492 HA -0.07 0.00 0.48 -0.75 4.34 4.00 3kfaA1 ALA 492 HB3 -0.12 0.03 0.11 -0.04 1.41 1.39 3kfaA1 PHE 493 H 0.13 0.62 -0.07 -0.55 8.34 8.47 3kfaA1 PHE 493 HA 0.03 -0.01 0.49 -0.75 4.62 4.37 3kfaA1 PHE 493 HB2 0.01 0.12 0.11 -0.04 3.15 3.35 3kfaA1 PHE 493 HB3 0.04 -0.04 -0.07 -0.04 3.06 2.95 3kfaA1 PHE 493 HD2 0.09 0.09 -0.01 -0.04 7.28 7.40 3kfaA1 PHE 493 HE2 0.12 -0.00 -0.03 -0.04 7.38 7.43 3kfaA1 PHE 493 HZ 0.02 0.03 -0.01 -0.04 7.32 7.31 3kfaA1 GLU 494 H -0.10 0.77 -0.03 -0.55 8.60 8.69 3kfaA1 GLU 494 HA 0.16 -0.01 0.44 -0.75 4.29 4.12 3kfaA1 GLU 494 HB2 -0.29 0.02 0.11 -0.04 2.09 1.88 3kfaA1 GLU 494 HB3 -0.12 0.10 0.17 -0.04 1.99 2.09 3kfaA1 GLU 494 HG2 0.06 -0.00 -0.03 -0.04 2.34 2.34 3kfaA1 GLU 494 HG3 0.07 -0.03 -0.25 -0.04 2.34 2.10 3kfaA1 THR 495 H -0.01 0.55 -0.24 -0.55 8.28 8.03 3kfaA1 THR 495 HA 0.01 0.00 0.43 -0.75 4.39 4.08 3kfaA1 THR 495 HB -0.04 0.15 0.19 -0.04 4.32 4.59 3kfaA1 THR 495 HG23 -0.02 -0.03 -0.07 -0.04 1.22 1.06 3kfaA1 MET 496 H -0.02 0.55 -0.05 -0.55 8.47 8.41 3kfaA1 MET 496 HA -0.01 -0.01 0.48 -0.75 4.52 4.22 3kfaA1 MET 496 HB2 -0.03 0.11 0.17 -0.04 2.15 2.36 3kfaA1 MET 496 HB3 0.00 -0.08 0.02 -0.04 2.03 1.94 3kfaA1 MET 496 HG2 -0.08 -0.06 0.04 -0.04 2.63 2.48 3kfaA1 MET 496 HG3 -0.14 0.20 0.08 -0.04 2.56 2.66 3kfaA1 MET 496 HE3 -0.74 0.02 -0.16 -0.04 2.10 1.18 3kfaA1 PHE 497 H 0.24 0.75 -0.14 -0.55 8.34 8.64 3kfaA1 PHE 497 HA 0.07 -0.03 0.45 -0.75 4.62 4.35 3kfaA1 PHE 497 HB2 0.15 0.00 -0.04 -0.04 3.15 3.22 3kfaA1 PHE 497 HB3 0.09 0.13 0.16 -0.04 3.06 3.41 3kfaA1 PHE 497 HD2 0.10 0.02 -0.01 -0.04 7.28 7.35 3kfaA1 PHE 497 HE2 -0.01 0.00 -0.04 -0.04 7.38 7.29 3kfaA1 PHE 497 HZ -0.27 0.02 -0.03 -0.04 7.32 7.00 3kfaA1 GLN 498 H 0.03 0.65 -0.07 -0.55 8.47 8.54 3kfaA1 GLN 498 HA -0.41 0.01 0.44 -0.75 4.36 3.64 3kfaA1 GLN 498 HB2 -0.03 0.11 0.16 -0.04 2.15 2.35 3kfaA1 GLN 498 HB3 -0.07 -0.05 0.04 -0.04 2.02 1.89 3kfaA1 GLN 498 HG2 0.09 0.23 0.10 -0.04 2.40 2.78 3kfaA1 GLN 498 HG3 0.03 -0.04 0.02 -0.04 2.39 2.35 3kfaA1 GLN 498 HE21 0.16 -0.01 -0.01 -0.04 6.97 7.07 3kfaA1 GLN 498 HE22 0.20 0.01 -0.00 -0.04 7.69 7.86 3kfaA1 GLU 499 H -0.06 0.49 -0.18 -0.55 8.60 8.30 3kfaA1 GLU 499 HA -0.07 0.02 0.53 -0.75 4.29 4.03 3kfaA1 GLU 499 HB2 -0.03 0.12 0.22 -0.04 2.09 2.35 3kfaA1 GLU 499 HB3 -0.04 -0.06 0.04 -0.04 1.99 1.90 3kfaA1 GLU 499 HG2 -0.03 -0.04 0.06 -0.04 2.34 2.28 3kfaA1 GLU 499 HG3 -0.04 0.02 0.07 -0.04 2.34 2.35 3kfaA1 SER 500 H -0.06 0.66 -0.01 -0.55 8.46 8.51 3kfaA1 SER 500 HA -0.04 -0.01 0.47 -0.75 4.49 4.16 3kfaA1 SER 500 HB2 0.02 0.03 0.13 -0.04 3.95 4.08 3kfaA1 SER 500 HB3 0.01 0.14 0.18 -0.04 3.93 4.22 3kfaA1 SER 501 H -0.30 0.61 -0.21 -0.55 8.46 8.01 3kfaA1 SER 501 HA -0.17 -0.03 0.46 -0.75 4.49 4.00 3kfaA1 SER 501 HB2 -0.41 0.15 0.19 -0.04 3.95 3.85 3kfaA1 SER 501 HB3 -0.27 -0.05 0.02 -0.04 3.93 3.58 3kfaA1 ILE 502 H -0.13 0.52 -0.12 -0.55 8.25 7.97 3kfaA1 ILE 502 HA -0.07 0.02 0.49 -0.75 4.18 3.87 3kfaA1 ILE 502 HB -0.06 0.19 0.24 -0.04 1.89 2.21 3kfaA1 ILE 502 HG12 -0.06 -0.05 0.07 -0.04 1.49 1.41 3kfaA1 ILE 502 HG13 -0.09 0.17 0.14 -0.04 1.21 1.39 3kfaA1 ILE 502 HG23 -0.04 -0.02 -0.11 -0.04 0.93 0.72 3kfaA1 ILE 502 HD13 -0.04 -0.02 0.02 -0.04 0.88 0.80 3kfaA1 SER 503 H -0.06 0.43 -0.11 -0.55 8.46 8.18 3kfaA1 SER 503 HA -0.03 0.02 0.41 -0.75 4.49 4.14 3kfaA1 SER 503 HB2 -0.03 0.09 0.15 -0.04 3.95 4.13 3kfaA1 SER 503 HB3 -0.02 -0.04 0.08 -0.04 3.93 3.91 3kfaA1 ASP 504 H -0.05 0.53 -0.16 -0.55 8.40 8.17 3kfaA1 ASP 504 HA -0.01 0.01 0.46 -0.75 4.63 4.33 3kfaA1 ASP 504 HB2 -0.02 0.01 0.15 -0.04 2.71 2.80 3kfaA1 ASP 504 HB3 -0.04 0.09 0.18 -0.04 2.70 2.88 3kfaA1 GLU 505 H -0.05 0.72 -0.01 -0.55 8.60 8.71 3kfaA1 GLU 505 HA -0.02 0.02 0.48 -0.75 4.29 4.01 3kfaA1 GLU 505 HB2 -0.04 0.09 0.17 -0.04 2.09 2.28 3kfaA1 GLU 505 HB3 -0.03 -0.05 0.05 -0.04 1.99 1.92 3kfaA1 GLU 505 HG2 -0.06 0.20 0.13 -0.04 2.34 2.57 3kfaA1 GLU 505 HG3 -0.05 -0.05 0.01 -0.04 2.34 2.20 3kfaA1 VAL 506 H -0.03 0.50 -0.18 -0.55 8.24 7.98 3kfaA1 VAL 506 HA -0.01 0.02 0.49 -0.75 4.13 3.87 3kfaA1 VAL 506 HB -0.02 0.11 0.18 -0.04 2.12 2.35 3kfaA1 VAL 506 HG13 -0.01 -0.02 -0.07 -0.04 0.97 0.82 3kfaA1 VAL 506 HG23 -0.02 0.04 0.06 -0.04 0.95 0.98 3kfaA1 GLU 507 H -0.01 0.52 -0.06 -0.55 8.60 8.49 3kfaA1 GLU 507 HA -0.01 -0.01 0.43 -0.75 4.29 3.95 3kfaA1 GLU 507 HB2 -0.01 0.08 0.23 -0.04 2.09 2.36 3kfaA1 GLU 507 HB3 -0.00 -0.02 0.04 -0.04 1.99 1.96 3kfaA1 GLU 507 HG2 -0.01 -0.04 0.07 -0.04 2.34 2.32 3kfaA1 GLU 507 HG3 -0.01 0.00 0.09 -0.04 2.34 2.38 3kfaA1 LYS 508 H -0.01 0.49 -0.18 -0.55 8.42 8.17 3kfaA1 LYS 508 HA 0.00 0.02 0.46 -0.75 4.32 4.05 3kfaA1 LYS 508 HB2 -0.01 0.07 0.16 -0.04 1.87 2.06 3kfaA1 LYS 508 HB3 0.00 -0.05 -0.03 -0.04 1.79 1.67 3kfaA1 LYS 508 HG2 0.01 -0.04 0.04 -0.04 1.46 1.42 3kfaA1 LYS 508 HG3 0.00 0.07 0.06 -0.04 1.46 1.55 3kfaA1 LYS 508 HD2 0.01 -0.06 -0.02 -0.04 1.69 1.58 3kfaA1 LYS 508 HD3 -0.00 -0.02 -0.07 -0.04 1.68 1.55 3kfaA1 LYS 508 HE2 0.00 0.02 -0.02 -0.04 2.99 2.95 3kfaA1 LYS 508 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 3kfaA1 GLU 509 H -0.01 0.38 -0.22 -0.55 8.60 8.21 3kfaA1 GLU 509 HA -0.00 -0.01 0.33 -0.75 4.29 3.86 3kfaA1 GLU 509 HB2 -0.01 -0.04 0.12 -0.04 2.09 2.13 3kfaA1 GLU 509 HB3 -0.01 0.11 0.22 -0.04 1.99 2.27 3kfaA1 GLU 509 HG2 -0.01 -0.07 -0.01 -0.04 2.34 2.21 3kfaA1 GLU 509 HG3 -0.01 -0.01 -0.33 -0.04 2.34 1.96 3kfaA1 LEU 510 H -0.01 0.49 -0.13 -0.55 8.37 8.18 3kfaA1 LEU 510 HA -0.00 -0.08 0.55 -0.75 4.35 4.07 3kfaA1 LEU 510 HB2 -0.00 0.14 0.19 -0.04 1.64 1.93 3kfaA1 LEU 510 HB3 -0.00 -0.09 0.05 -0.04 1.64 1.55 3kfaA1 LEU 510 HG -0.01 0.26 0.11 -0.04 1.64 1.96 3kfaA1 LEU 510 HD13 -0.01 -0.04 -0.02 -0.04 0.93 0.82 3kfaA1 LEU 510 HD23 -0.01 -0.03 0.00 -0.04 0.89 0.82 3kfaA1 GLY 511 H -0.00 0.06 0.15 -0.55 8.43 8.09 3kfaA1 GLY 511 HA2 -0.00 -0.06 0.22 -0.51 4.01 3.66 3kfaA1 GLY 511 HA3 -0.00 0.06 0.42 -0.51 4.01 3.99