============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. PHE 31 1.000 -10.298 -24.585 18.390 -99.200 -91.000 TRP 36 1.040 -15.139 -10.819 21.581 -99.200 -91.000 TRP6 36 1.020 -13.168 -9.662 20.930 -99.200 -91.000 HIS 42 0.900 -17.514 -1.121 10.567 -99.200 -91.000 PHE 43 1.000 -11.073 -9.386 13.214 -99.200 -91.000 TRP 59 1.040 -1.994 -15.348 20.900 -99.200 -91.000 TRP6 59 1.020 -1.665 -16.782 22.748 -99.200 -91.000 PHE 67 1.000 -6.695 -15.571 32.457 -99.200 -91.000 HIS 69 0.900 -15.845 -8.389 33.732 -99.200 -91.000 HIS 85 0.900 -14.402 -21.468 41.065 -99.200 -91.000 HIS 87 0.900 -6.665 -19.947 47.168 -99.200 -91.000 HIS 92 0.900 1.928 -17.737 45.642 -99.200 -91.000 PHE 100 1.000 -3.591 -17.711 40.216 -99.200 -91.000 PHE 130 1.000 -11.197 -3.177 15.385 -99.200 -91.000 TYR 151 0.840 -9.438 6.304 21.207 -99.200 -91.000 TYR 157 0.840 -21.544 1.734 28.881 -99.200 -91.000 HIS 160 0.900 -26.606 7.163 29.180 -99.200 -91.000 TYR 162 0.840 -20.780 2.899 35.337 -99.200 -91.000 PHE 169 1.000 -12.149 7.152 27.470 -99.200 -91.000 HIS 189 0.900 5.893 -17.535 33.738 -99.200 -91.000 PHE 191 1.000 7.308 -18.562 22.738 -99.200 -91.000 PHE 192 1.000 11.409 -23.228 31.821 -99.200 -91.000 PHE 193 1.000 3.310 -27.014 30.270 -99.200 -91.000 PHE 202 1.000 -6.675 -21.438 17.091 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kwyA1 ASP 229 HA 0.03 -0.09 0.19 -0.75 4.63 4.00 3kwyA1 ASP 229 HB2 0.05 -0.00 0.04 -0.04 2.71 2.75 3kwyA1 ASP 229 HB3 0.08 -0.01 -0.03 -0.04 2.70 2.70 3kwyA1 MET 230 H 0.02 0.08 -0.04 -0.55 8.47 7.98 3kwyA1 MET 230 HA 0.03 0.24 0.86 -0.75 4.52 4.90 3kwyA1 MET 230 HB2 0.04 0.06 -0.27 -0.04 2.15 1.94 3kwyA1 MET 230 HB3 0.02 0.02 -0.02 -0.04 2.03 2.00 3kwyA1 MET 230 HG2 0.06 -0.03 -0.20 -0.04 2.63 2.42 3kwyA1 MET 230 HG3 0.05 -0.09 -0.14 -0.04 2.56 2.34 3kwyA1 MET 230 HE3 0.12 0.08 -0.06 -0.04 2.10 2.20 3kwyA1 PRO 231 HA -0.00 0.09 0.59 -0.51 4.44 4.61 3kwyA1 PRO 231 HB2 -0.02 -0.17 0.09 -0.04 2.28 2.14 3kwyA1 PRO 231 HB3 -0.01 0.08 0.10 -0.04 2.02 2.15 3kwyA1 PRO 231 HG2 -0.03 0.04 0.08 -0.04 2.03 2.09 3kwyA1 PRO 231 HG3 -0.01 0.09 -0.00 -0.04 2.03 2.06 3kwyA1 PRO 231 HD2 -0.04 0.10 0.17 -0.04 3.68 3.87 3kwyA1 PRO 231 HD3 -0.01 0.32 -0.19 -0.04 3.65 3.73 3kwyA1 VAL 232 H -0.00 0.23 0.24 -0.55 8.24 8.15 3kwyA1 VAL 232 HA -0.04 0.12 0.39 -0.75 4.13 3.85 3kwyA1 VAL 232 HB -0.19 -0.02 0.08 -0.04 2.12 1.95 3kwyA1 VAL 232 HG13 -0.01 0.05 -0.01 -0.04 0.97 0.96 3kwyA1 VAL 232 HG23 -0.01 0.01 -0.01 -0.04 0.95 0.90 3kwyA1 GLU 233 H -0.02 0.07 -0.28 -0.55 8.60 7.83 3kwyA1 GLU 233 HA -0.02 0.08 0.48 -0.75 4.29 4.07 3kwyA1 GLU 233 HB2 -0.01 -0.01 0.05 -0.04 2.09 2.08 3kwyA1 GLU 233 HB3 -0.01 0.07 -0.02 -0.04 1.99 1.99 3kwyA1 GLU 233 HG2 0.01 0.06 0.02 -0.04 2.34 2.38 3kwyA1 GLU 233 HG3 0.01 0.01 0.03 -0.04 2.34 2.35 3kwyA1 ARG 234 H -0.03 0.25 -0.15 -0.55 8.46 7.98 3kwyA1 ARG 234 HA -0.04 0.06 0.49 -0.75 4.34 4.10 3kwyA1 ARG 234 HB2 -0.06 0.13 0.16 -0.04 1.90 2.09 3kwyA1 ARG 234 HB3 -0.07 0.12 0.09 -0.04 1.80 1.91 3kwyA1 ARG 234 HG2 -0.03 -0.15 0.05 -0.04 1.67 1.50 3kwyA1 ARG 234 HG3 -0.05 0.03 0.10 -0.04 1.67 1.71 3kwyA1 ARG 234 HD2 -0.04 -0.02 0.02 -0.04 3.22 3.14 3kwyA1 ARG 234 HD3 -0.05 -0.02 0.03 -0.04 3.22 3.14 3kwyA1 ILE 235 H -0.04 0.25 -0.14 -0.55 8.25 7.77 3kwyA1 ILE 235 HA -0.08 0.12 0.42 -0.75 4.18 3.89 3kwyA1 ILE 235 HB -0.03 0.01 0.12 -0.04 1.89 1.95 3kwyA1 ILE 235 HG12 -0.04 0.04 -0.01 -0.04 1.49 1.44 3kwyA1 ILE 235 HG13 -0.04 0.01 -0.01 -0.04 1.21 1.14 3kwyA1 ILE 235 HG23 0.04 0.01 -0.27 -0.04 0.93 0.68 3kwyA1 ILE 235 HD13 0.03 -0.01 -0.11 -0.04 0.88 0.74 3kwyA1 LEU 236 H -0.03 0.56 -0.11 -0.55 8.37 8.25 3kwyA1 LEU 236 HA 0.00 0.01 0.44 -0.75 4.35 4.05 3kwyA1 LEU 236 HB2 -0.04 0.12 0.18 -0.04 1.64 1.85 3kwyA1 LEU 236 HB3 -0.01 0.11 0.07 -0.04 1.64 1.77 3kwyA1 LEU 236 HG -0.03 -0.11 -0.01 -0.04 1.64 1.45 3kwyA1 LEU 236 HD13 0.02 0.01 -0.03 -0.04 0.93 0.89 3kwyA1 LEU 236 HD23 0.02 -0.00 -0.07 -0.04 0.89 0.79 3kwyA1 GLU 237 H -0.01 0.52 -0.14 -0.55 8.60 8.43 3kwyA1 GLU 237 HA 0.01 -0.04 0.39 -0.75 4.29 3.90 3kwyA1 GLU 237 HB2 -0.03 0.21 0.24 -0.04 2.09 2.47 3kwyA1 GLU 237 HB3 -0.01 -0.02 0.01 -0.04 1.99 1.94 3kwyA1 GLU 237 HG2 0.00 -0.06 0.05 -0.04 2.34 2.29 3kwyA1 GLU 237 HG3 -0.01 0.15 0.11 -0.04 2.34 2.56 3kwyA1 ALA 238 H -0.03 0.51 -0.25 -0.55 8.40 8.08 3kwyA1 ALA 238 HA -0.02 0.02 0.41 -0.75 4.34 4.00 3kwyA1 ALA 238 HB3 -0.25 0.07 0.03 -0.04 1.41 1.22 3kwyA1 GLU 239 H 0.12 0.41 -0.16 -0.55 8.60 8.43 3kwyA1 GLU 239 HA 0.22 0.02 0.38 -0.75 4.29 4.16 3kwyA1 GLU 239 HB2 0.06 0.11 0.19 -0.04 2.09 2.41 3kwyA1 GLU 239 HB3 0.04 -0.08 -0.01 -0.04 1.99 1.90 3kwyA1 GLU 239 HG2 0.22 0.13 0.08 -0.04 2.34 2.74 3kwyA1 GLU 239 HG3 0.03 0.03 0.07 -0.04 2.34 2.43 3kwyA1 LEU 240 H 0.06 0.56 -0.05 -0.55 8.37 8.39 3kwyA1 LEU 240 HA 0.04 -0.01 0.41 -0.75 4.35 4.04 3kwyA1 LEU 240 HB2 0.03 0.08 0.09 -0.04 1.64 1.80 3kwyA1 LEU 240 HB3 0.03 -0.03 0.04 -0.04 1.64 1.64 3kwyA1 LEU 240 HG 0.03 0.12 0.00 -0.04 1.64 1.76 3kwyA1 LEU 240 HD13 0.03 -0.03 -0.06 -0.04 0.93 0.83 3kwyA1 LEU 240 HD23 0.04 -0.02 -0.02 -0.04 0.89 0.85 3kwyA1 ALA 241 H 0.06 0.48 -0.31 -0.55 8.40 8.08 3kwyA1 ALA 241 HA 0.04 -0.01 0.41 -0.75 4.34 4.03 3kwyA1 ALA 241 HB3 0.04 0.02 0.07 -0.04 1.41 1.51 3kwyA1 VAL 242 H 0.09 0.29 -0.37 -0.55 8.24 7.70 3kwyA1 VAL 242 HA 0.07 0.17 0.74 -0.75 4.13 4.36 3kwyA1 VAL 242 HB 0.07 -0.10 0.05 -0.04 2.12 2.10 3kwyA1 VAL 242 HG13 0.18 0.00 -0.11 -0.04 0.97 1.01 3kwyA1 VAL 242 HG23 0.09 0.02 -0.01 -0.04 0.95 1.02 3kwyA1 GLU 243 H 0.05 0.19 -0.13 -0.55 8.60 8.16 3kwyA1 GLU 243 HA 0.02 -0.02 0.38 -0.75 4.29 3.92 3kwyA1 GLU 243 HB2 0.03 0.18 0.10 -0.04 2.09 2.36 3kwyA1 GLU 243 HB3 0.03 -0.07 -0.06 -0.04 1.99 1.84 3kwyA1 GLU 243 HG2 0.03 -0.03 0.04 -0.04 2.34 2.34 3kwyA1 GLU 243 HG3 0.04 0.12 0.04 -0.04 2.34 2.49 3kwyA1 PRO 244 HA 0.02 0.21 0.50 -0.51 4.44 4.66 3kwyA1 PRO 244 HB2 0.01 0.07 0.12 -0.04 2.28 2.44 3kwyA1 PRO 244 HB3 0.02 0.04 0.06 -0.04 2.02 2.10 3kwyA1 PRO 244 HG2 0.01 0.01 0.07 -0.04 2.03 2.07 3kwyA1 PRO 244 HG3 0.01 -0.01 0.06 -0.04 2.03 2.05 3kwyA1 PRO 244 HD2 0.02 0.06 0.12 -0.04 3.68 3.84 3kwyA1 PRO 244 HD3 0.02 0.10 0.18 -0.04 3.65 3.90 3kwyA1 ASP 263 HA -0.01 0.04 0.22 -0.75 4.63 4.12 3kwyA1 ASP 263 HB2 0.01 0.06 0.09 -0.04 2.71 2.82 3kwyA1 ASP 263 HB3 0.02 0.05 0.08 -0.04 2.70 2.82 3kwyA1 PRO 264 HA -0.05 0.05 0.16 -0.51 4.44 4.09 3kwyA1 PRO 264 HB2 -0.11 0.03 -0.07 -0.04 2.28 2.10 3kwyA1 PRO 264 HB3 -0.09 -0.00 -0.00 -0.04 2.02 1.88 3kwyA1 PRO 264 HG2 -0.09 0.17 -0.06 -0.04 2.03 2.00 3kwyA1 PRO 264 HG3 -0.07 0.02 0.01 -0.04 2.03 1.96 3kwyA1 PRO 264 HD2 -0.04 0.11 0.13 -0.04 3.68 3.84 3kwyA1 PRO 264 HD3 -0.03 0.17 0.19 -0.04 3.65 3.94 3kwyA1 VAL 265 H -0.10 0.18 -0.18 -0.55 8.24 7.59 3kwyA1 VAL 265 HA -0.20 0.05 0.50 -0.75 4.13 3.72 3kwyA1 VAL 265 HB -0.29 0.05 0.03 -0.04 2.12 1.86 3kwyA1 VAL 265 HG13 -0.72 0.02 -0.05 -0.04 0.97 0.17 3kwyA1 VAL 265 HG23 -0.10 0.01 0.01 -0.04 0.95 0.82 3kwyA1 THR 266 H -0.09 0.27 -0.11 -0.55 8.28 7.80 3kwyA1 THR 266 HA -0.05 0.08 0.49 -0.75 4.39 4.16 3kwyA1 THR 266 HB 0.01 0.19 0.14 -0.04 4.32 4.61 3kwyA1 THR 266 HG23 0.07 -0.00 -0.07 -0.04 1.22 1.18 3kwyA1 ASN 267 H -0.05 0.35 -0.21 -0.55 8.53 8.08 3kwyA1 ASN 267 HA -0.02 0.02 0.27 -0.75 4.76 4.27 3kwyA1 ASN 267 HB2 -0.05 0.08 0.07 -0.04 2.88 2.95 3kwyA1 ASN 267 HB3 -0.03 -0.05 0.04 -0.04 2.79 2.71 3kwyA1 ASN 267 HD21 -0.00 0.06 -0.03 -0.04 7.03 7.01 3kwyA1 ASN 267 HD22 -0.01 -0.05 -0.00 -0.04 7.74 7.64 3kwyA1 ILE 268 H -0.09 0.62 -0.07 -0.55 8.25 8.16 3kwyA1 ILE 268 HA -0.10 -0.03 0.47 -0.75 4.18 3.77 3kwyA1 ILE 268 HB -0.14 0.10 0.17 -0.04 1.89 1.98 3kwyA1 ILE 268 HG12 -0.19 -0.04 0.00 -0.04 1.49 1.22 3kwyA1 ILE 268 HG13 -0.10 0.04 0.04 -0.04 1.21 1.16 3kwyA1 ILE 268 HG23 -0.11 -0.01 -0.15 -0.04 0.93 0.63 3kwyA1 ILE 268 HD13 -0.06 -0.02 -0.10 -0.04 0.88 0.66 3kwyA1 CYS 269 H -0.10 0.53 -0.28 -0.55 8.50 8.09 3kwyA1 CYS 269 HA -0.01 0.00 0.43 -0.75 4.58 4.25 3kwyA1 CYS 269 HB2 -0.04 0.18 0.20 -0.04 2.97 3.28 3kwyA1 CYS 269 HB3 0.04 -0.10 0.01 -0.04 2.97 2.89 3kwyA1 GLN 270 H -0.00 0.64 0.01 -0.55 8.47 8.58 3kwyA1 GLN 270 HA 0.04 -0.03 0.46 -0.75 4.36 4.08 3kwyA1 GLN 270 HB2 0.01 0.06 0.09 -0.04 2.15 2.27 3kwyA1 GLN 270 HB3 0.02 -0.03 -0.02 -0.04 2.02 1.95 3kwyA1 GLN 270 HG2 0.04 -0.05 0.02 -0.04 2.40 2.37 3kwyA1 GLN 270 HG3 0.03 0.19 0.04 -0.04 2.39 2.61 3kwyA1 GLN 270 HE21 0.02 0.00 -0.04 -0.04 6.97 6.91 3kwyA1 GLN 270 HE22 0.04 0.01 -0.04 -0.04 7.69 7.66 3kwyA1 ALA 271 H -0.01 0.57 -0.16 -0.55 8.40 8.26 3kwyA1 ALA 271 HA 0.02 0.01 0.40 -0.75 4.34 4.02 3kwyA1 ALA 271 HB3 -0.02 0.00 0.11 -0.04 1.41 1.46 3kwyA1 ALA 272 H 0.01 0.49 -0.23 -0.55 8.40 8.14 3kwyA1 ALA 272 HA 0.06 0.01 0.40 -0.75 4.34 4.06 3kwyA1 ALA 272 HB3 0.08 0.03 0.09 -0.04 1.41 1.57 3kwyA1 ASP 273 H 0.02 0.64 -0.02 -0.55 8.40 8.49 3kwyA1 ASP 273 HA -0.08 -0.05 0.42 -0.75 4.63 4.17 3kwyA1 ASP 273 HB2 0.04 0.07 0.17 -0.04 2.71 2.95 3kwyA1 ASP 273 HB3 0.10 0.15 0.16 -0.04 2.70 3.08 3kwyA1 LYS 274 H 0.10 0.54 -0.11 -0.55 8.42 8.40 3kwyA1 LYS 274 HA 0.32 -0.02 0.43 -0.75 4.32 4.30 3kwyA1 LYS 274 HB2 0.08 -0.03 0.09 -0.04 1.87 1.97 3kwyA1 LYS 274 HB3 0.07 0.12 0.15 -0.04 1.79 2.09 3kwyA1 LYS 274 HG2 0.08 0.03 -0.31 -0.04 1.46 1.22 3kwyA1 LYS 274 HG3 0.07 -0.03 0.01 -0.04 1.46 1.46 3kwyA1 LYS 274 HD2 0.03 -0.03 -0.05 -0.04 1.69 1.60 3kwyA1 LYS 274 HD3 0.03 -0.06 -0.10 -0.04 1.68 1.50 3kwyA1 LYS 274 HE2 0.03 0.04 -0.09 -0.04 2.99 2.93 3kwyA1 LYS 274 HE3 0.03 -0.02 -0.04 -0.04 2.99 2.92 3kwyA1 GLN 275 H 0.06 0.46 -0.27 -0.55 8.47 8.17 3kwyA1 GLN 275 HA 0.07 0.04 0.51 -0.75 4.36 4.23 3kwyA1 GLN 275 HB2 0.04 0.09 0.14 -0.04 2.15 2.38 3kwyA1 GLN 275 HB3 0.00 -0.05 0.06 -0.04 2.02 1.99 3kwyA1 GLN 275 HG2 0.04 0.12 0.04 -0.04 2.40 2.57 3kwyA1 GLN 275 HG3 0.04 -0.06 0.01 -0.04 2.39 2.34 3kwyA1 GLN 275 HE21 0.01 0.12 -0.02 -0.04 6.97 7.05 3kwyA1 GLN 275 HE22 -0.01 -0.02 -0.01 -0.04 7.69 7.61 3kwyA1 LEU 276 H -0.09 0.48 -0.19 -0.55 8.37 8.02 3kwyA1 LEU 276 HA -0.26 0.03 0.52 -0.75 4.35 3.89 3kwyA1 LEU 276 HB2 -0.68 0.17 0.15 -0.04 1.64 1.24 3kwyA1 LEU 276 HB3 -1.69 -0.03 -0.02 -0.04 1.64 -0.14 3kwyA1 LEU 276 HG -0.32 0.24 -0.01 -0.04 1.64 1.51 3kwyA1 LEU 276 HD13 -0.89 -0.04 -0.20 -0.04 0.93 -0.24 3kwyA1 LEU 276 HD23 -0.36 -0.01 -0.05 -0.04 0.89 0.43 3kwyA1 PHE 277 H 0.16 0.33 -0.21 -0.55 8.34 8.07 3kwyA1 PHE 277 HA 0.29 0.04 0.46 -0.75 4.62 4.65 3kwyA1 PHE 277 HB2 0.09 0.16 0.15 -0.04 3.15 3.52 3kwyA1 PHE 277 HB3 0.10 -0.01 0.02 -0.04 3.06 3.13 3kwyA1 PHE 277 HD2 0.09 0.07 0.08 -0.04 7.28 7.48 3kwyA1 PHE 277 HE2 -0.00 -0.04 -0.04 -0.04 7.38 7.25 3kwyA1 PHE 277 HZ 0.01 -0.07 -0.01 -0.04 7.32 7.21 3kwyA1 THR 278 H 0.20 0.28 -0.10 -0.55 8.28 8.12 3kwyA1 THR 278 HA 0.14 0.03 0.48 -0.75 4.39 4.29 3kwyA1 THR 278 HB 0.06 0.10 0.15 -0.04 4.32 4.59 3kwyA1 THR 278 HG23 0.06 0.01 -0.02 -0.04 1.22 1.23 3kwyA1 LEU 279 H 0.04 0.55 -0.23 -0.55 8.37 8.18 3kwyA1 LEU 279 HA 0.06 -0.00 0.35 -0.75 4.35 4.01 3kwyA1 LEU 279 HB2 -0.05 0.06 0.09 -0.04 1.64 1.69 3kwyA1 LEU 279 HB3 -0.03 0.14 0.12 -0.04 1.64 1.83 3kwyA1 LEU 279 HG 0.09 -0.02 -0.17 -0.04 1.64 1.49 3kwyA1 LEU 279 HD13 -0.24 -0.01 -0.04 -0.04 0.93 0.59 3kwyA1 LEU 279 HD23 0.03 0.00 -0.02 -0.04 0.89 0.87 3kwyA1 VAL 280 H 0.12 0.42 -0.23 -0.55 8.24 8.00 3kwyA1 VAL 280 HA 0.13 0.01 0.44 -0.75 4.13 3.95 3kwyA1 VAL 280 HB 0.18 0.16 0.13 -0.04 2.12 2.55 3kwyA1 VAL 280 HG13 0.14 -0.02 -0.08 -0.04 0.97 0.97 3kwyA1 VAL 280 HG23 0.20 0.06 0.06 -0.04 0.95 1.23 3kwyA1 GLU 281 H 0.15 0.37 -0.17 -0.55 8.60 8.40 3kwyA1 GLU 281 HA 0.08 -0.01 0.40 -0.75 4.29 4.01 3kwyA1 GLU 281 HB2 0.13 0.12 0.17 -0.04 2.09 2.47 3kwyA1 GLU 281 HB3 0.09 -0.01 0.00 -0.04 1.99 2.03 3kwyA1 GLU 281 HG2 0.13 0.11 0.04 -0.04 2.34 2.59 3kwyA1 GLU 281 HG3 0.09 -0.02 0.00 -0.04 2.34 2.37 3kwyA1 TRP 282 H 0.27 0.60 -0.11 -0.55 7.97 8.18 3kwyA1 TRP 282 HA -0.04 0.05 0.46 -0.75 4.62 4.34 3kwyA1 TRP 282 HB2 -0.04 0.02 0.02 -0.04 3.23 3.19 3kwyA1 TRP 282 HB3 -0.07 0.10 0.13 -0.04 3.23 3.35 3kwyA1 TRP 282 HD1 -0.05 0.14 -0.32 -0.04 7.22 6.94 3kwyA1 TRP 282 HE1 -0.08 -0.04 -0.12 -0.04 10.20 9.92 3kwyA1 TRP 282 HE3 -0.18 0.14 -0.04 -0.04 7.59 7.47 3kwyA1 TRP 282 HZ2 -0.12 0.02 -0.11 -0.04 7.44 7.19 3kwyA1 TRP 282 HZ3 -0.28 0.00 -0.07 -0.04 7.13 6.74 3kwyA1 TRP 282 HH2 -0.21 0.08 -0.38 -0.04 7.19 6.64 3kwyA1 ALA 283 H 0.20 0.67 -0.06 -0.55 8.40 8.66 3kwyA1 ALA 283 HA -1.04 -0.02 0.38 -0.75 4.34 2.91 3kwyA1 ALA 283 HB3 -0.57 0.02 0.07 -0.04 1.41 0.89 3kwyA1 LYS 284 H -0.07 0.44 -0.36 -0.55 8.42 7.87 3kwyA1 LYS 284 HA 0.14 -0.04 0.41 -0.75 4.32 4.08 3kwyA1 LYS 284 HB2 0.02 0.18 0.08 -0.04 1.87 2.12 3kwyA1 LYS 284 HB3 0.04 -0.09 0.05 -0.04 1.79 1.75 3kwyA1 LYS 284 HG2 0.17 -0.08 -0.01 -0.04 1.46 1.50 3kwyA1 LYS 284 HG3 0.12 0.23 0.02 -0.04 1.46 1.79 3kwyA1 LYS 284 HD2 0.08 0.01 -0.06 -0.04 1.69 1.67 3kwyA1 LYS 284 HD3 0.06 -0.04 -0.01 -0.04 1.68 1.65 3kwyA1 LYS 284 HE2 0.10 -0.02 -0.02 -0.04 2.99 3.01 3kwyA1 LYS 284 HE3 0.10 -0.00 -0.05 -0.04 2.99 3.00 3kwyA1 ARG 285 H -0.24 0.44 -0.38 -0.55 8.46 7.73 3kwyA1 ARG 285 HA -0.10 0.05 0.66 -0.75 4.34 4.19 3kwyA1 ARG 285 HB2 -0.24 0.20 0.14 -0.04 1.90 1.96 3kwyA1 ARG 285 HB3 -0.14 -0.11 0.08 -0.04 1.80 1.59 3kwyA1 ARG 285 HG2 -0.05 -0.09 -0.01 -0.04 1.67 1.48 3kwyA1 ARG 285 HG3 -0.05 0.03 -0.07 -0.04 1.67 1.54 3kwyA1 ARG 285 HD2 0.00 0.11 -0.06 -0.04 3.22 3.23 3kwyA1 ARG 285 HD3 -0.02 -0.05 -0.00 -0.04 3.22 3.11 3kwyA1 ILE 286 H -0.44 0.33 -0.31 -0.55 8.25 7.29 3kwyA1 ILE 286 HA -0.29 0.06 0.60 -0.75 4.18 3.79 3kwyA1 ILE 286 HB -0.58 0.12 0.15 -0.04 1.89 1.53 3kwyA1 ILE 286 HG12 -1.52 0.16 -0.04 -0.04 1.49 0.05 3kwyA1 ILE 286 HG13 -1.53 -0.04 -0.03 -0.04 1.21 -0.44 3kwyA1 ILE 286 HG23 -0.16 0.00 -0.11 -0.04 0.93 0.62 3kwyA1 ILE 286 HD13 -0.47 -0.02 -0.04 -0.04 0.88 0.31 3kwyA1 PRO 287 HA -0.18 -0.03 0.26 -0.51 4.44 3.98 3kwyA1 PRO 287 HB2 -0.14 0.06 0.12 -0.04 2.28 2.28 3kwyA1 PRO 287 HB3 -0.36 0.04 0.13 -0.04 2.02 1.78 3kwyA1 PRO 287 HG2 -0.07 -0.03 0.11 -0.04 2.03 2.00 3kwyA1 PRO 287 HG3 -0.12 0.03 0.10 -0.04 2.03 2.01 3kwyA1 PRO 287 HD2 -0.06 0.04 0.15 -0.04 3.68 3.77 3kwyA1 PRO 287 HD3 -0.13 0.29 0.24 -0.04 3.65 4.02 3kwyA1 HIS 288 H -0.19 0.11 0.14 -0.55 8.41 7.92 3kwyA1 HIS 288 HA 0.03 -0.05 0.34 -0.75 4.63 4.20 3kwyA1 HIS 288 HB2 -0.01 0.21 0.03 -0.04 3.26 3.45 3kwyA1 HIS 288 HB3 -0.03 -0.06 0.10 -0.04 3.20 3.17 3kwyA1 HIS 288 HD2 -0.05 0.04 -0.17 -0.04 6.97 6.75 3kwyA1 HIS 288 HE1 -0.02 -0.05 0.01 -0.04 7.75 7.65 3kwyA1 PHE 289 H 0.28 0.56 -0.37 -0.55 8.34 8.25 3kwyA1 PHE 289 HA 0.25 0.03 0.39 -0.75 4.62 4.53 3kwyA1 PHE 289 HB2 0.03 0.01 0.04 -0.04 3.15 3.18 3kwyA1 PHE 289 HB3 -0.05 0.22 0.14 -0.04 3.06 3.34 3kwyA1 PHE 289 HD2 -0.01 -0.00 -0.21 -0.04 7.28 7.02 3kwyA1 PHE 289 HE2 0.03 -0.01 -0.10 -0.04 7.38 7.26 3kwyA1 PHE 289 HZ 0.05 0.08 -0.01 -0.04 7.32 7.39 3kwyA1 SER 290 H 0.15 0.20 -0.04 -0.55 8.46 8.22 3kwyA1 SER 290 HA -0.07 0.10 0.47 -0.75 4.49 4.24 3kwyA1 SER 290 HB2 0.04 -0.02 0.03 -0.04 3.95 3.96 3kwyA1 SER 290 HB3 0.03 -0.02 0.06 -0.04 3.93 3.96 3kwyA1 GLU 291 H 0.03 0.11 -0.65 -0.55 8.60 7.55 3kwyA1 GLU 291 HA -0.01 0.11 0.67 -0.75 4.29 4.31 3kwyA1 GLU 291 HB2 0.04 0.10 -0.04 -0.04 2.09 2.16 3kwyA1 GLU 291 HB3 0.02 -0.05 0.07 -0.04 1.99 1.99 3kwyA1 GLU 291 HG2 0.04 0.00 -0.06 -0.04 2.34 2.28 3kwyA1 GLU 291 HG3 0.07 -0.12 -0.07 -0.04 2.34 2.18 3kwyA1 LEU 292 H -0.09 0.31 -0.23 -0.55 8.37 7.81 3kwyA1 LEU 292 HA -0.05 0.01 0.53 -0.75 4.35 4.08 3kwyA1 LEU 292 HB2 -0.29 0.27 0.09 -0.04 1.64 1.67 3kwyA1 LEU 292 HB3 -0.12 -0.11 -0.02 -0.04 1.64 1.35 3kwyA1 LEU 292 HG -0.00 0.14 0.06 -0.04 1.64 1.80 3kwyA1 LEU 292 HD13 0.03 -0.01 -0.05 -0.04 0.93 0.86 3kwyA1 LEU 292 HD23 -0.02 -0.03 -0.03 -0.04 0.89 0.76 3kwyA1 PRO 293 HA -0.04 0.11 0.49 -0.51 4.44 4.49 3kwyA1 PRO 293 HB2 -0.02 -0.19 0.09 -0.04 2.28 2.12 3kwyA1 PRO 293 HB3 -0.02 0.06 0.14 -0.04 2.02 2.16 3kwyA1 PRO 293 HG2 -0.02 -0.03 0.11 -0.04 2.03 2.06 3kwyA1 PRO 293 HG3 -0.02 0.11 0.12 -0.04 2.03 2.20 3kwyA1 PRO 293 HD2 -0.04 0.03 0.22 -0.04 3.68 3.85 3kwyA1 PRO 293 HD3 -0.04 0.23 0.23 -0.04 3.65 4.03 3kwyA1 LEU 294 H -0.03 0.18 0.19 -0.55 8.37 8.16 3kwyA1 LEU 294 HA -0.05 0.16 0.32 -0.75 4.35 4.03 3kwyA1 LEU 294 HB2 -0.02 0.08 0.15 -0.04 1.64 1.82 3kwyA1 LEU 294 HB3 -0.01 -0.05 0.13 -0.04 1.64 1.66 3kwyA1 LEU 294 HG 0.00 -0.02 -0.21 -0.04 1.64 1.38 3kwyA1 LEU 294 HD13 0.01 0.01 0.04 -0.04 0.93 0.94 3kwyA1 LEU 294 HD23 0.00 0.01 -0.01 -0.04 0.89 0.85 3kwyA1 ASP 295 H -0.01 0.06 -0.26 -0.55 8.40 7.64 3kwyA1 ASP 295 HA 0.01 0.11 0.39 -0.75 4.63 4.39 3kwyA1 ASP 295 HB2 0.00 -0.05 0.05 -0.04 2.71 2.67 3kwyA1 ASP 295 HB3 0.01 0.08 -0.00 -0.04 2.70 2.75 3kwyA1 ASP 296 H -0.02 0.24 -0.24 -0.55 8.40 7.84 3kwyA1 ASP 296 HA 0.03 0.06 0.51 -0.75 4.63 4.47 3kwyA1 ASP 296 HB2 -0.04 0.19 0.10 -0.04 2.71 2.92 3kwyA1 ASP 296 HB3 0.01 0.03 -0.00 -0.04 2.70 2.70 3kwyA1 GLN 297 H -0.09 0.45 -0.16 -0.55 8.47 8.12 3kwyA1 GLN 297 HA -0.18 0.05 0.36 -0.75 4.36 3.83 3kwyA1 GLN 297 HB2 -0.07 0.08 0.06 -0.04 2.15 2.18 3kwyA1 GLN 297 HB3 -0.13 -0.02 -0.05 -0.04 2.02 1.79 3kwyA1 GLN 297 HG2 -0.99 0.10 -0.04 -0.04 2.40 1.42 3kwyA1 GLN 297 HG3 -0.28 0.06 -0.27 -0.04 2.39 1.86 3kwyA1 GLN 297 HE21 -0.09 -0.03 0.00 -0.04 6.97 6.81 3kwyA1 GLN 297 HE22 -0.15 0.67 -0.17 -0.04 7.69 7.99 3kwyA1 VAL 298 H 0.03 0.44 -0.25 -0.55 8.24 7.91 3kwyA1 VAL 298 HA 0.11 0.02 0.43 -0.75 4.13 3.94 3kwyA1 VAL 298 HB 0.05 0.14 0.15 -0.04 2.12 2.42 3kwyA1 VAL 298 HG13 0.06 -0.01 -0.12 -0.04 0.97 0.87 3kwyA1 VAL 298 HG23 0.05 0.04 0.03 -0.04 0.95 1.02 3kwyA1 ILE 299 H 0.07 0.40 -0.13 -0.55 8.25 8.04 3kwyA1 ILE 299 HA 0.09 0.02 0.39 -0.75 4.18 3.93 3kwyA1 ILE 299 HB 0.07 0.03 0.19 -0.04 1.89 2.13 3kwyA1 ILE 299 HG12 0.06 0.03 0.03 -0.04 1.49 1.56 3kwyA1 ILE 299 HG13 0.05 0.02 0.06 -0.04 1.21 1.31 3kwyA1 ILE 299 HG23 0.07 -0.01 -0.19 -0.04 0.93 0.76 3kwyA1 ILE 299 HD13 0.04 -0.06 -0.22 -0.04 0.88 0.60 3kwyA1 LEU 300 H 0.14 0.61 -0.10 -0.55 8.37 8.47 3kwyA1 LEU 300 HA 0.14 0.02 0.47 -0.75 4.35 4.22 3kwyA1 LEU 300 HB2 0.33 0.06 0.13 -0.04 1.64 2.12 3kwyA1 LEU 300 HB3 0.24 0.11 0.07 -0.04 1.64 2.02 3kwyA1 LEU 300 HG 0.15 0.07 0.02 -0.04 1.64 1.85 3kwyA1 LEU 300 HD13 0.34 -0.01 -0.08 -0.04 0.93 1.13 3kwyA1 LEU 300 HD23 0.15 -0.02 0.08 -0.04 0.89 1.06 3kwyA1 LEU 301 H 0.21 0.48 -0.16 -0.55 8.37 8.35 3kwyA1 LEU 301 HA 0.16 0.03 0.57 -0.75 4.35 4.36 3kwyA1 LEU 301 HB2 0.19 0.12 0.16 -0.04 1.64 2.06 3kwyA1 LEU 301 HB3 0.14 -0.06 -0.00 -0.04 1.64 1.67 3kwyA1 LEU 301 HG 0.27 0.05 0.00 -0.04 1.64 1.92 3kwyA1 LEU 301 HD13 0.23 -0.01 -0.06 -0.04 0.93 1.05 3kwyA1 LEU 301 HD23 0.07 -0.02 -0.05 -0.04 0.89 0.85 3kwyA1 ARG 302 H 0.16 0.62 0.01 -0.55 8.46 8.69 3kwyA1 ARG 302 HA 0.29 0.02 0.56 -0.75 4.34 4.45 3kwyA1 ARG 302 HB2 0.13 0.08 0.13 -0.04 1.90 2.20 3kwyA1 ARG 302 HB3 0.17 0.01 0.04 -0.04 1.80 1.98 3kwyA1 ARG 302 HG2 0.06 -0.04 0.03 -0.04 1.67 1.69 3kwyA1 ARG 302 HG3 0.10 0.07 0.07 -0.04 1.67 1.87 3kwyA1 ARG 302 HD2 0.06 -0.04 -0.04 -0.04 3.22 3.16 3kwyA1 ARG 302 HD3 0.08 -0.06 -0.07 -0.04 3.22 3.13 3kwyA1 ALA 303 H 0.15 0.45 -0.22 -0.55 8.40 8.23 3kwyA1 ALA 303 HA 0.10 0.07 0.70 -0.75 4.34 4.45 3kwyA1 ALA 303 HB3 0.08 0.00 0.13 -0.04 1.41 1.58 3kwyA1 GLY 304 H 0.12 0.34 -0.15 -0.55 8.43 8.19 3kwyA1 GLY 304 HA2 -0.07 0.09 0.59 -0.51 4.01 4.11 3kwyA1 GLY 304 HA3 0.01 0.15 0.28 -0.51 4.01 3.94 3kwyA1 TRP 305 H 0.22 0.46 -0.07 -0.55 7.97 8.03 3kwyA1 TRP 305 HA -0.11 -0.00 0.20 -0.75 4.62 3.95 3kwyA1 TRP 305 HB2 -0.16 -0.09 0.03 -0.04 3.23 2.96 3kwyA1 TRP 305 HB3 -0.09 0.29 0.16 -0.04 3.23 3.54 3kwyA1 TRP 305 HD1 -0.03 0.17 0.13 -0.04 7.22 7.45 3kwyA1 TRP 305 HE1 -0.02 0.20 0.06 -0.04 10.20 10.40 3kwyA1 TRP 305 HE3 -0.14 -0.06 -0.29 -0.04 7.59 7.06 3kwyA1 TRP 305 HZ2 -0.09 0.09 -0.11 -0.04 7.44 7.29 3kwyA1 TRP 305 HZ3 -0.08 -0.06 -0.09 -0.04 7.13 6.86 3kwyA1 TRP 305 HH2 -0.10 -0.02 -0.07 -0.04 7.19 6.96 3kwyA1 ASN 306 H -1.39 0.24 -0.19 -0.55 8.53 6.65 3kwyA1 ASN 306 HA -0.61 0.05 0.40 -0.75 4.76 3.85 3kwyA1 ASN 306 HB2 -0.66 -0.02 0.03 -0.04 2.88 2.19 3kwyA1 ASN 306 HB3 -2.16 0.05 0.04 -0.04 2.79 0.68 3kwyA1 ASN 306 HD21 -0.30 0.02 -0.15 -0.04 7.03 6.56 3kwyA1 ASN 306 HD22 -0.35 0.07 0.00 -0.04 7.74 7.42 3kwyA1 GLU 307 H -0.37 0.26 -0.12 -0.55 8.60 7.83 3kwyA1 GLU 307 HA -0.25 0.02 0.55 -0.75 4.29 3.86 3kwyA1 GLU 307 HB2 -0.18 0.18 0.10 -0.04 2.09 2.15 3kwyA1 GLU 307 HB3 -0.16 -0.01 -0.08 -0.04 1.99 1.69 3kwyA1 GLU 307 HG2 -0.16 0.04 -0.11 -0.04 2.34 2.08 3kwyA1 GLU 307 HG3 -0.20 -0.06 0.01 -0.04 2.34 2.05 3kwyA1 LEU 308 H -0.21 0.53 -0.16 -0.55 8.37 7.98 3kwyA1 LEU 308 HA -0.28 0.02 0.46 -0.75 4.35 3.80 3kwyA1 LEU 308 HB2 -0.16 0.11 0.04 -0.04 1.64 1.58 3kwyA1 LEU 308 HB3 -0.41 -0.04 -0.04 -0.04 1.64 1.11 3kwyA1 LEU 308 HG -0.13 0.09 -0.06 -0.04 1.64 1.50 3kwyA1 LEU 308 HD13 -0.01 -0.01 -0.17 -0.04 0.93 0.70 3kwyA1 LEU 308 HD23 -0.28 0.01 0.00 -0.04 0.89 0.58 3kwyA1 LEU 309 H -0.19 0.53 -0.15 -0.55 8.37 8.02 3kwyA1 LEU 309 HA -0.19 0.05 0.47 -0.75 4.35 3.93 3kwyA1 LEU 309 HB2 -0.05 0.10 0.12 -0.04 1.64 1.77 3kwyA1 LEU 309 HB3 0.05 -0.09 -0.04 -0.04 1.64 1.52 3kwyA1 LEU 309 HG 0.13 0.24 0.01 -0.04 1.64 1.98 3kwyA1 LEU 309 HD13 0.16 -0.02 -0.04 -0.04 0.93 0.99 3kwyA1 LEU 309 HD23 -0.06 -0.02 -0.13 -0.04 0.89 0.65 3kwyA1 ILE 310 H -0.36 0.53 -0.11 -0.55 8.25 7.77 3kwyA1 ILE 310 HA -1.86 -0.02 0.50 -0.75 4.18 2.04 3kwyA1 ILE 310 HB -0.33 0.11 0.16 -0.04 1.89 1.79 3kwyA1 ILE 310 HG12 -0.05 -0.08 -0.01 -0.04 1.49 1.30 3kwyA1 ILE 310 HG13 -0.20 0.02 0.05 -0.04 1.21 1.04 3kwyA1 ILE 310 HG23 -0.30 -0.02 -0.14 -0.04 0.93 0.43 3kwyA1 ILE 310 HD13 -0.15 -0.00 -0.14 -0.04 0.88 0.54 3kwyA1 ALA 311 H -0.35 0.60 -0.22 -0.55 8.40 7.88 3kwyA1 ALA 311 HA -0.24 -0.02 0.37 -0.75 4.34 3.70 3kwyA1 ALA 311 HB3 -0.22 0.04 0.07 -0.04 1.41 1.26 3kwyA1 SER 312 H -0.33 0.40 -0.30 -0.55 8.46 7.69 3kwyA1 SER 312 HA -0.15 0.01 0.36 -0.75 4.49 3.96 3kwyA1 SER 312 HB2 -0.16 0.07 0.10 -0.04 3.95 3.92 3kwyA1 SER 312 HB3 -0.12 -0.04 -0.02 -0.04 3.93 3.71 3kwyA1 PHE 313 H -0.41 0.53 -0.03 -0.55 8.34 7.88 3kwyA1 PHE 313 HA -0.06 0.12 0.57 -0.75 4.62 4.50 3kwyA1 PHE 313 HB2 -0.07 0.01 0.04 -0.04 3.15 3.09 3kwyA1 PHE 313 HB3 -0.06 -0.04 0.08 -0.04 3.06 3.00 3kwyA1 PHE 313 HD2 -0.09 -0.01 -0.23 -0.04 7.28 6.91 3kwyA1 PHE 313 HE2 -0.12 -0.04 -0.10 -0.04 7.38 7.08 3kwyA1 PHE 313 HZ -0.11 -0.03 -0.05 -0.04 7.32 7.09 3kwyA1 SER 314 H -0.29 0.53 -0.24 -0.55 8.46 7.92 3kwyA1 SER 314 HA 0.06 -0.01 0.46 -0.75 4.49 4.24 3kwyA1 SER 314 HB2 -0.13 0.16 0.09 -0.04 3.95 4.02 3kwyA1 SER 314 HB3 -0.06 -0.09 -0.12 -0.04 3.93 3.62 3kwyA1 HIS 315 H 0.03 0.52 -0.08 -0.55 8.41 8.33 3kwyA1 HIS 315 HA -0.03 0.05 0.45 -0.75 4.63 4.35 3kwyA1 HIS 315 HB2 -0.07 0.03 0.08 -0.04 3.26 3.26 3kwyA1 HIS 315 HB3 -0.06 0.07 0.07 -0.04 3.20 3.23 3kwyA1 HIS 315 HD2 -0.02 -0.04 -0.07 -0.04 6.97 6.79 3kwyA1 HIS 315 HE1 0.01 -0.09 -0.10 -0.04 7.75 7.53 3kwyA1 ARG 316 H 0.06 0.55 -0.15 -0.55 8.46 8.37 3kwyA1 ARG 316 HA 0.02 0.00 0.48 -0.75 4.34 4.09 3kwyA1 ARG 316 HB2 0.04 0.13 0.14 -0.04 1.90 2.18 3kwyA1 ARG 316 HB3 0.05 0.14 0.09 -0.04 1.80 2.04 3kwyA1 ARG 316 HG2 -0.00 -0.07 -0.01 -0.04 1.67 1.55 3kwyA1 ARG 316 HG3 0.02 -0.05 0.04 -0.04 1.67 1.64 3kwyA1 ARG 316 HD2 0.00 0.29 -0.14 -0.04 3.22 3.33 3kwyA1 ARG 316 HD3 -0.01 -0.06 -0.16 -0.04 3.22 2.96 3kwyA1 SER 317 H -0.00 0.34 -0.66 -0.55 8.46 7.60 3kwyA1 SER 317 HA 0.01 0.04 0.52 -0.75 4.49 4.30 3kwyA1 SER 317 HB2 0.00 0.17 0.21 -0.04 3.95 4.30 3kwyA1 SER 317 HB3 0.00 0.08 0.30 -0.04 3.93 4.28 3kwyA1 ILE 318 H -0.10 0.38 -0.33 -0.55 8.25 7.65 3kwyA1 ILE 318 HA -0.05 0.08 0.28 -0.75 4.18 3.73 3kwyA1 ILE 318 HB -0.09 -0.05 0.04 -0.04 1.89 1.75 3kwyA1 ILE 318 HG12 -0.31 0.36 0.09 -0.04 1.49 1.60 3kwyA1 ILE 318 HG13 -0.12 -0.11 -0.05 -0.04 1.21 0.89 3kwyA1 ILE 318 HG23 -0.16 0.04 0.03 -0.04 0.93 0.80 3kwyA1 ILE 318 HD13 -0.20 -0.01 -0.04 -0.04 0.88 0.59 3kwyA1 ALA 319 H -0.02 0.15 -0.21 -0.55 8.40 7.77 3kwyA1 ALA 319 HA -0.01 0.18 0.78 -0.75 4.34 4.54 3kwyA1 ALA 319 HB3 0.00 -0.00 0.06 -0.04 1.41 1.43 3kwyA1 VAL 320 H 0.01 0.48 -0.44 -0.55 8.24 7.74 3kwyA1 VAL 320 HA 0.06 0.06 0.65 -0.75 4.13 4.14 3kwyA1 VAL 320 HB 0.06 0.28 0.06 -0.04 2.12 2.47 3kwyA1 VAL 320 HG13 0.15 -0.05 -0.34 -0.04 0.97 0.70 3kwyA1 VAL 320 HG23 0.11 -0.05 -0.15 -0.04 0.95 0.81 3kwyA1 LYS 321 H 0.05 0.14 0.09 -0.55 8.42 8.14 3kwyA1 LYS 321 HA 0.04 0.15 0.76 -0.75 4.32 4.51 3kwyA1 LYS 321 HB2 0.03 0.06 0.07 -0.04 1.87 1.99 3kwyA1 LYS 321 HB3 0.06 -0.04 0.11 -0.04 1.79 1.88 3kwyA1 LYS 321 HG2 0.06 -0.03 -0.10 -0.04 1.46 1.35 3kwyA1 LYS 321 HG3 0.03 0.04 0.03 -0.04 1.46 1.52 3kwyA1 LYS 321 HD2 0.03 0.03 -0.00 -0.04 1.69 1.70 3kwyA1 LYS 321 HD3 0.05 -0.03 -0.03 -0.04 1.68 1.63 3kwyA1 LYS 321 HE2 0.05 -0.03 -0.03 -0.04 2.99 2.94 3kwyA1 LYS 321 HE3 0.02 0.03 -0.01 -0.04 2.99 2.99 3kwyA1 ASP 322 H 0.03 0.24 0.17 -0.55 8.40 8.30 3kwyA1 ASP 322 HA 0.00 0.05 0.35 -0.75 4.63 4.28 3kwyA1 ASP 322 HB2 0.07 0.10 -0.12 -0.04 2.71 2.72 3kwyA1 ASP 322 HB3 -0.15 -0.11 0.22 -0.04 2.70 2.62 3kwyA1 GLY 323 H 0.05 0.34 -0.27 -0.55 8.43 8.00 3kwyA1 GLY 323 HA2 0.27 0.02 0.72 -0.51 4.01 4.51 3kwyA1 GLY 323 HA3 0.17 0.01 0.15 -0.51 4.01 3.83 3kwyA1 ILE 324 H 0.22 0.60 0.25 -0.55 8.25 8.77 3kwyA1 ILE 324 HA -0.00 0.22 0.93 -0.75 4.18 4.58 3kwyA1 ILE 324 HB -0.05 -0.05 0.03 -0.04 1.89 1.78 3kwyA1 ILE 324 HG12 -0.08 0.08 -0.10 -0.04 1.49 1.35 3kwyA1 ILE 324 HG13 -0.18 0.16 -0.25 -0.04 1.21 0.90 3kwyA1 ILE 324 HG23 -0.26 0.01 -0.27 -0.04 0.93 0.37 3kwyA1 ILE 324 HD13 -0.82 -0.03 -0.13 -0.04 0.88 -0.15 3kwyA1 LEU 325 H -0.01 0.25 0.06 -0.55 8.37 8.12 3kwyA1 LEU 325 HA -0.20 0.12 0.87 -0.75 4.35 4.38 3kwyA1 LEU 325 HB2 -0.11 -0.04 -0.05 -0.04 1.64 1.40 3kwyA1 LEU 325 HB3 -0.05 0.06 -0.05 -0.04 1.64 1.55 3kwyA1 LEU 325 HG -0.12 0.04 -0.32 -0.04 1.64 1.20 3kwyA1 LEU 325 HD13 -0.61 -0.01 -0.24 -0.04 0.93 0.03 3kwyA1 LEU 325 HD23 -0.06 0.01 -0.08 -0.04 0.89 0.72 3kwyA1 LEU 326 H -0.12 0.62 0.20 -0.55 8.37 8.51 3kwyA1 LEU 326 HA -0.07 0.13 0.62 -0.75 4.35 4.28 3kwyA1 LEU 326 HB2 -0.07 -0.01 0.15 -0.04 1.64 1.68 3kwyA1 LEU 326 HB3 -0.06 -0.11 0.13 -0.04 1.64 1.55 3kwyA1 LEU 326 HG -0.09 0.09 -0.01 -0.04 1.64 1.59 3kwyA1 LEU 326 HD13 -0.06 0.00 -0.10 -0.04 0.93 0.73 3kwyA1 LEU 326 HD23 -0.22 0.01 -0.06 -0.04 0.89 0.58 3kwyA1 ALA 327 H -0.01 0.17 0.15 -0.55 8.40 8.17 3kwyA1 ALA 327 HA -0.01 0.15 0.33 -0.75 4.34 4.06 3kwyA1 ALA 327 HB3 0.02 0.03 0.09 -0.04 1.41 1.51 3kwyA1 THR 328 H -0.02 -0.03 -0.36 -0.55 8.28 7.33 3kwyA1 THR 328 HA -0.00 0.19 0.55 -0.75 4.39 4.37 3kwyA1 THR 328 HB -0.00 0.05 0.19 -0.04 4.32 4.51 3kwyA1 THR 328 HG23 0.00 -0.00 -0.09 -0.04 1.22 1.09 3kwyA1 GLY 329 H -0.05 0.48 -0.42 -0.55 8.43 7.89 3kwyA1 GLY 329 HA2 -0.06 0.06 0.23 -0.51 4.01 3.73 3kwyA1 GLY 329 HA3 -0.02 0.15 0.66 -0.51 4.01 4.29 3kwyA1 LEU 330 H -0.04 -0.03 -0.35 -0.55 8.37 7.40 3kwyA1 LEU 330 HA 0.02 0.14 0.60 -0.75 4.35 4.35 3kwyA1 LEU 330 HB2 0.00 0.06 -0.41 -0.04 1.64 1.25 3kwyA1 LEU 330 HB3 -0.02 -0.09 -0.38 -0.04 1.64 1.10 3kwyA1 LEU 330 HG 0.02 0.02 -0.53 -0.04 1.64 1.11 3kwyA1 LEU 330 HD13 0.03 -0.01 -0.05 -0.04 0.93 0.87 3kwyA1 LEU 330 HD23 -0.01 -0.02 -0.12 -0.04 0.89 0.71 3kwyA1 HIS 331 H 0.19 0.18 0.15 -0.55 8.41 8.38 3kwyA1 HIS 331 HA 0.02 0.28 0.93 -0.75 4.63 5.11 3kwyA1 HIS 331 HB2 0.03 -0.05 0.07 -0.04 3.26 3.27 3kwyA1 HIS 331 HB3 0.05 -0.02 -0.14 -0.04 3.20 3.05 3kwyA1 HIS 331 HD2 0.01 0.01 0.05 -0.04 6.97 7.00 3kwyA1 HIS 331 HE1 0.02 0.03 -0.09 -0.04 7.75 7.66 3kwyA1 VAL 332 H 0.10 0.69 0.27 -0.55 8.24 8.76 3kwyA1 VAL 332 HA 0.05 0.13 0.89 -0.75 4.13 4.45 3kwyA1 VAL 332 HB 0.14 0.00 0.13 -0.04 2.12 2.35 3kwyA1 VAL 332 HG13 -0.14 -0.00 -0.14 -0.04 0.97 0.65 3kwyA1 VAL 332 HG23 -0.01 0.03 -0.14 -0.04 0.95 0.78 3kwyA1 HIS 333 H 0.10 0.15 0.12 -0.55 8.41 8.23 3kwyA1 HIS 333 HA 0.10 0.25 0.82 -0.75 4.63 5.04 3kwyA1 HIS 333 HB2 0.02 0.10 0.03 -0.04 3.26 3.36 3kwyA1 HIS 333 HB3 -0.02 -0.10 0.11 -0.04 3.20 3.15 3kwyA1 HIS 333 HD2 0.03 0.14 -0.03 -0.04 6.97 7.07 3kwyA1 HIS 333 HE1 0.01 0.01 0.05 -0.04 7.75 7.78 3kwyA1 ARG 334 H -0.57 0.89 0.40 -0.55 8.46 8.62 3kwyA1 ARG 334 HA -0.29 0.03 0.43 -0.75 4.34 3.75 3kwyA1 ARG 334 HB2 -0.66 0.02 0.23 -0.04 1.90 1.44 3kwyA1 ARG 334 HB3 0.01 -0.01 -0.07 -0.04 1.80 1.70 3kwyA1 ARG 334 HG2 0.13 -0.04 0.03 -0.04 1.67 1.75 3kwyA1 ARG 334 HG3 -0.09 0.16 0.13 -0.04 1.67 1.83 3kwyA1 ARG 334 HD2 0.01 0.01 0.05 -0.04 3.22 3.25 3kwyA1 ARG 334 HD3 -0.01 -0.01 0.04 -0.04 3.22 3.20 3kwyA1 ASN 335 H 0.34 0.18 -0.11 -0.55 8.53 8.39 3kwyA1 ASN 335 HA 0.10 0.06 0.36 -0.75 4.76 4.53 3kwyA1 ASN 335 HB2 0.16 0.01 0.05 -0.04 2.88 3.05 3kwyA1 ASN 335 HB3 0.06 0.06 0.04 -0.04 2.79 2.91 3kwyA1 ASN 335 HD21 0.12 0.04 0.02 -0.04 7.03 7.17 3kwyA1 ASN 335 HD22 -0.01 0.03 0.02 -0.04 7.74 7.73 3kwyA1 SER 336 H 0.04 0.14 -0.25 -0.55 8.46 7.83 3kwyA1 SER 336 HA -0.04 0.09 0.50 -0.75 4.49 4.29 3kwyA1 SER 336 HB2 -0.02 -0.01 0.12 -0.04 3.95 3.99 3kwyA1 SER 336 HB3 -0.09 0.13 0.15 -0.04 3.93 4.08 3kwyA1 ALA 337 H -0.42 0.43 -0.15 -0.55 8.40 7.71 3kwyA1 ALA 337 HA -0.29 0.04 0.41 -0.75 4.34 3.74 3kwyA1 ALA 337 HB3 -0.94 0.04 -0.07 -0.04 1.41 0.39 3kwyA1 HIS 338 H -0.14 0.76 0.01 -0.55 8.41 8.49 3kwyA1 HIS 338 HA -0.06 -0.18 0.56 -0.75 4.63 4.20 3kwyA1 HIS 338 HB2 -0.06 0.09 0.16 -0.04 3.26 3.41 3kwyA1 HIS 338 HB3 -0.03 0.00 0.01 -0.04 3.20 3.14 3kwyA1 HIS 338 HD2 -0.08 0.03 -0.22 -0.04 6.97 6.65 3kwyA1 HIS 338 HE1 0.01 0.02 -0.12 -0.04 7.75 7.62 3kwyA1 SER 339 H 0.01 0.53 -0.19 -0.55 8.46 8.27 3kwyA1 SER 339 HA 0.03 0.11 0.54 -0.75 4.49 4.41 3kwyA1 SER 339 HB2 0.00 0.00 0.13 -0.04 3.95 4.05 3kwyA1 SER 339 HB3 0.01 -0.04 0.11 -0.04 3.93 3.97 3kwyA1 ALA 340 H -0.05 0.25 -0.45 -0.55 8.40 7.60 3kwyA1 ALA 340 HA 0.00 0.19 0.85 -0.75 4.34 4.63 3kwyA1 ALA 340 HB3 -0.05 -0.01 0.14 -0.04 1.41 1.45 3kwyA1 GLY 341 H -0.01 0.37 -0.21 -0.55 8.43 8.03 3kwyA1 GLY 341 HA2 0.02 0.03 0.36 -0.51 4.01 3.91 3kwyA1 GLY 341 HA3 0.04 0.15 0.56 -0.51 4.01 4.25 3kwyA1 VAL 342 H -0.07 0.36 -0.16 -0.55 8.24 7.82 3kwyA1 VAL 342 HA -0.06 0.19 0.87 -0.75 4.13 4.38 3kwyA1 VAL 342 HB -0.18 -0.08 0.13 -0.04 2.12 1.95 3kwyA1 VAL 342 HG13 -0.05 0.06 -0.16 -0.04 0.97 0.78 3kwyA1 VAL 342 HG23 -0.12 -0.01 -0.06 -0.04 0.95 0.72 3kwyA1 GLY 343 H -0.14 0.23 -0.17 -0.55 8.43 7.81 3kwyA1 GLY 343 HA2 -0.64 0.02 0.14 -0.51 4.01 3.03 3kwyA1 GLY 343 HA3 -0.85 0.09 0.23 -0.51 4.01 2.97 3kwyA1 ALA 344 H -0.05 0.16 -0.19 -0.55 8.40 7.77 3kwyA1 ALA 344 HA 0.02 0.09 0.37 -0.75 4.34 4.07 3kwyA1 ALA 344 HB3 0.03 0.03 0.04 -0.04 1.41 1.47 3kwyA1 ILE 345 H -0.03 0.15 -0.13 -0.55 8.25 7.69 3kwyA1 ILE 345 HA -0.01 0.07 0.44 -0.75 4.18 3.93 3kwyA1 ILE 345 HB -0.03 0.02 0.05 -0.04 1.89 1.89 3kwyA1 ILE 345 HG12 -0.05 -0.01 -0.12 -0.04 1.49 1.27 3kwyA1 ILE 345 HG13 -0.01 0.00 0.04 -0.04 1.21 1.21 3kwyA1 ILE 345 HG23 -0.26 0.02 -0.03 -0.04 0.93 0.62 3kwyA1 ILE 345 HD13 -0.03 0.03 -0.13 -0.04 0.88 0.72 3kwyA1 PHE 346 H 0.05 0.38 -0.28 -0.55 8.34 7.94 3kwyA1 PHE 346 HA -0.09 0.04 0.38 -0.75 4.62 4.20 3kwyA1 PHE 346 HB2 -0.18 0.17 0.05 -0.04 3.15 3.15 3kwyA1 PHE 346 HB3 -0.21 0.06 0.04 -0.04 3.06 2.91 3kwyA1 PHE 346 HD2 -0.13 0.01 -0.15 -0.04 7.28 6.97 3kwyA1 PHE 346 HE2 -0.14 -0.00 -0.16 -0.04 7.38 7.04 3kwyA1 PHE 346 HZ -0.08 0.26 -0.08 -0.04 7.32 7.38 3kwyA1 ASP 347 H 0.06 0.60 -0.12 -0.55 8.40 8.39 3kwyA1 ASP 347 HA 0.07 -0.02 0.43 -0.75 4.63 4.36 3kwyA1 ASP 347 HB2 0.06 0.19 0.19 -0.04 2.71 3.11 3kwyA1 ASP 347 HB3 0.06 -0.04 -0.00 -0.04 2.70 2.68 3kwyA1 ARG 348 H -0.00 0.43 -0.22 -0.55 8.46 8.10 3kwyA1 ARG 348 HA -0.01 0.01 0.43 -0.75 4.34 4.01 3kwyA1 ARG 348 HB2 -0.02 0.14 0.16 -0.04 1.90 2.14 3kwyA1 ARG 348 HB3 -0.02 -0.03 0.00 -0.04 1.80 1.71 3kwyA1 ARG 348 HG2 -0.00 -0.04 0.01 -0.04 1.67 1.60 3kwyA1 ARG 348 HG3 0.00 0.17 0.01 -0.04 1.67 1.81 3kwyA1 ARG 348 HD2 0.00 -0.01 -0.05 -0.04 3.22 3.12 3kwyA1 ARG 348 HD3 0.00 -0.01 -0.04 -0.04 3.22 3.13 3kwyA1 VAL 349 H -0.08 0.53 -0.07 -0.55 8.24 8.08 3kwyA1 VAL 349 HA -0.07 0.01 0.44 -0.75 4.13 3.76 3kwyA1 VAL 349 HB -0.23 0.15 0.15 -0.04 2.12 2.15 3kwyA1 VAL 349 HG13 -0.03 -0.01 -0.13 -0.04 0.97 0.76 3kwyA1 VAL 349 HG23 -0.02 0.02 0.02 -0.04 0.95 0.93 3kwyA1 LEU 350 H -0.14 0.50 -0.20 -0.55 8.37 7.99 3kwyA1 LEU 350 HA -0.09 0.01 0.42 -0.75 4.35 3.93 3kwyA1 LEU 350 HB2 -0.02 0.10 0.18 -0.04 1.64 1.85 3kwyA1 LEU 350 HB3 -0.03 -0.05 0.02 -0.04 1.64 1.54 3kwyA1 LEU 350 HG -0.29 0.20 -0.03 -0.04 1.64 1.47 3kwyA1 LEU 350 HD13 0.13 -0.04 -0.13 -0.04 0.93 0.85 3kwyA1 LEU 350 HD23 -0.12 -0.02 -0.09 -0.04 0.89 0.61 3kwyA1 THR 351 H -0.03 0.62 -0.03 -0.55 8.28 8.29 3kwyA1 THR 351 HA -0.02 0.06 0.52 -0.75 4.39 4.19 3kwyA1 THR 351 HB -0.01 -0.02 0.05 -0.04 4.32 4.30 3kwyA1 THR 351 HG23 0.01 0.02 0.02 -0.04 1.22 1.23 3kwyA1 GLU 352 H -0.04 0.66 0.06 -0.55 8.60 8.74 3kwyA1 GLU 352 HA -0.03 0.13 0.64 -0.75 4.29 4.28 3kwyA1 GLU 352 HB2 -0.04 0.11 0.05 -0.04 2.09 2.17 3kwyA1 GLU 352 HB3 -0.04 -0.04 0.06 -0.04 1.99 1.93 3kwyA1 GLU 352 HG2 -0.02 0.01 0.00 -0.04 2.34 2.28 3kwyA1 GLU 352 HG3 -0.02 -0.06 0.01 -0.04 2.34 2.23 3kwyA1 LEU 353 H -0.05 0.32 -0.16 -0.55 8.37 7.94 3kwyA1 LEU 353 HA -0.05 0.21 0.99 -0.75 4.35 4.75 3kwyA1 LEU 353 HB2 -0.07 0.11 0.19 -0.04 1.64 1.82 3kwyA1 LEU 353 HB3 -0.07 -0.01 -0.02 -0.04 1.64 1.49 3kwyA1 LEU 353 HG -0.07 -0.06 -0.24 -0.04 1.64 1.22 3kwyA1 LEU 353 HD13 -0.12 -0.01 -0.10 -0.04 0.93 0.66 3kwyA1 LEU 353 HD23 -0.07 0.04 -0.11 -0.04 0.89 0.72 3kwyA1 VAL 354 H -0.06 0.54 0.21 -0.55 8.24 8.39 3kwyA1 VAL 354 HA -0.04 0.08 0.26 -0.75 4.13 3.68 3kwyA1 VAL 354 HB -0.05 0.01 0.28 -0.04 2.12 2.31 3kwyA1 VAL 354 HG13 -0.03 0.01 -0.12 -0.04 0.97 0.79 3kwyA1 VAL 354 HG23 -0.05 0.06 0.05 -0.04 0.95 0.97 3kwyA1 SER 355 H -0.03 0.68 0.12 -0.55 8.46 8.68 3kwyA1 SER 355 HA -0.02 0.04 0.39 -0.75 4.49 4.15 3kwyA1 SER 355 HB2 -0.01 -0.06 0.10 -0.04 3.95 3.94 3kwyA1 SER 355 HB3 -0.02 0.00 0.18 -0.04 3.93 4.05 3kwyA1 LYS 356 H -0.03 0.15 -0.59 -0.55 8.42 7.40 3kwyA1 LYS 356 HA -0.02 0.03 0.58 -0.75 4.32 4.16 3kwyA1 LYS 356 HB2 -0.03 0.14 -0.03 -0.04 1.87 1.91 3kwyA1 LYS 356 HB3 -0.03 -0.05 0.03 -0.04 1.79 1.70 3kwyA1 LYS 356 HG2 -0.02 -0.08 -0.08 -0.04 1.46 1.24 3kwyA1 LYS 356 HG3 -0.03 0.10 -0.14 -0.04 1.46 1.35 3kwyA1 LYS 356 HD2 -0.03 0.12 0.09 -0.04 1.69 1.83 3kwyA1 LYS 356 HD3 -0.03 -0.06 0.01 -0.04 1.68 1.57 3kwyA1 LYS 356 HE2 -0.02 -0.06 -0.00 -0.04 2.99 2.87 3kwyA1 LYS 356 HE3 -0.02 0.10 0.04 -0.04 2.99 3.07 3kwyA1 MET 357 H -0.02 0.73 -0.00 -0.55 8.47 8.62 3kwyA1 MET 357 HA 0.00 -0.05 0.56 -0.75 4.52 4.28 3kwyA1 MET 357 HB2 -0.02 0.19 0.13 -0.04 2.15 2.40 3kwyA1 MET 357 HB3 0.01 -0.04 -0.01 -0.04 2.03 1.96 3kwyA1 MET 357 HG2 0.07 -0.09 0.01 -0.04 2.63 2.57 3kwyA1 MET 357 HG3 -0.00 0.08 0.03 -0.04 2.56 2.62 3kwyA1 MET 357 HE3 -0.04 0.01 -0.02 -0.04 2.10 2.01 3kwyA1 ARG 358 H -0.03 0.51 -0.19 -0.55 8.46 8.20 3kwyA1 ARG 358 HA -0.04 0.04 0.49 -0.75 4.34 4.07 3kwyA1 ARG 358 HB2 -0.04 0.06 0.16 -0.04 1.90 2.05 3kwyA1 ARG 358 HB3 -0.02 0.03 0.21 -0.04 1.80 1.98 3kwyA1 ARG 358 HG2 -0.02 -0.03 -0.24 -0.04 1.67 1.34 3kwyA1 ARG 358 HG3 -0.02 -0.01 0.03 -0.04 1.67 1.63 3kwyA1 ARG 358 HD2 -0.01 -0.07 0.02 -0.04 3.22 3.12 3kwyA1 ARG 358 HD3 -0.01 -0.08 -0.00 -0.04 3.22 3.09 3kwyA1 ASP 359 H -0.02 0.59 0.03 -0.55 8.40 8.45 3kwyA1 ASP 359 HA -0.02 0.00 0.30 -0.75 4.63 4.17 3kwyA1 ASP 359 HB2 -0.02 0.05 0.19 -0.04 2.71 2.88 3kwyA1 ASP 359 HB3 -0.02 -0.06 0.04 -0.04 2.70 2.62 3kwyA1 MET 360 H -0.03 0.40 -0.27 -0.55 8.47 8.02 3kwyA1 MET 360 HA -0.05 0.10 0.67 -0.75 4.52 4.49 3kwyA1 MET 360 HB2 -0.07 -0.08 0.06 -0.04 2.15 2.02 3kwyA1 MET 360 HB3 -0.04 -0.02 0.03 -0.04 2.03 1.96 3kwyA1 MET 360 HG2 -0.02 0.21 0.06 -0.04 2.63 2.84 3kwyA1 MET 360 HG3 -0.04 -0.08 -0.31 -0.04 2.56 2.08 3kwyA1 MET 360 HE3 -0.05 -0.02 -0.07 -0.04 2.10 1.91 3kwyA1 GLN 361 H -0.02 0.45 -0.42 -0.55 8.47 7.93 3kwyA1 GLN 361 HA -0.00 0.10 0.35 -0.75 4.36 4.06 3kwyA1 GLN 361 HB2 -0.01 0.08 0.10 -0.04 2.15 2.28 3kwyA1 GLN 361 HB3 0.04 -0.11 0.14 -0.04 2.02 2.05 3kwyA1 GLN 361 HG2 0.00 0.02 0.04 -0.04 2.40 2.42 3kwyA1 GLN 361 HG3 -0.01 0.10 -0.16 -0.04 2.39 2.28 3kwyA1 GLN 361 HE21 0.04 -0.06 0.00 -0.04 6.97 6.91 3kwyA1 GLN 361 HE22 0.04 0.00 0.01 -0.04 7.69 7.69 3kwyA1 MET 362 H 0.02 0.38 -0.00 -0.55 8.47 8.31 3kwyA1 MET 362 HA 0.03 -0.03 0.49 -0.75 4.52 4.25 3kwyA1 MET 362 HB2 0.04 0.03 0.10 -0.04 2.15 2.28 3kwyA1 MET 362 HB3 0.17 0.01 0.11 -0.04 2.03 2.28 3kwyA1 MET 362 HG2 0.05 0.06 -0.15 -0.04 2.63 2.55 3kwyA1 MET 362 HG3 0.04 -0.04 -0.02 -0.04 2.56 2.49 3kwyA1 MET 362 HE3 0.00 0.01 -0.03 -0.04 2.10 2.03 3kwyA1 ASP 363 H 0.14 0.02 0.21 -0.55 8.40 8.23 3kwyA1 ASP 363 HA 0.22 0.31 0.81 -0.75 4.63 5.22 3kwyA1 ASP 363 HB2 0.18 -0.06 0.18 -0.04 2.71 2.97 3kwyA1 ASP 363 HB3 0.24 0.24 0.08 -0.04 2.70 3.22 3kwyA1 LYS 364 H 0.10 0.22 0.15 -0.55 8.42 8.33 3kwyA1 LYS 364 HA -0.20 0.12 0.24 -0.75 4.32 3.73 3kwyA1 LYS 364 HB2 0.04 -0.01 0.12 -0.04 1.87 1.98 3kwyA1 LYS 364 HB3 -0.01 0.05 0.04 -0.04 1.79 1.83 3kwyA1 LYS 364 HG2 0.03 0.05 -0.03 -0.04 1.46 1.47 3kwyA1 LYS 364 HG3 0.16 0.00 0.05 -0.04 1.46 1.62 3kwyA1 LYS 364 HD2 0.06 -0.01 0.00 -0.04 1.69 1.70 3kwyA1 LYS 364 HD3 0.05 0.03 -0.05 -0.04 1.68 1.67 3kwyA1 LYS 364 HE2 0.11 0.03 -0.04 -0.04 2.99 3.05 3kwyA1 LYS 364 HE3 0.14 0.01 -0.02 -0.04 2.99 3.09 3kwyA1 THR 365 H 0.00 0.09 -0.12 -0.55 8.28 7.70 3kwyA1 THR 365 HA -0.10 0.13 0.54 -0.75 4.39 4.21 3kwyA1 THR 365 HB -0.41 -0.01 0.05 -0.04 4.32 3.91 3kwyA1 THR 365 HG23 -0.65 0.02 -0.09 -0.04 1.22 0.47 3kwyA1 GLU 366 H 0.02 0.07 -0.22 -0.55 8.60 7.92 3kwyA1 GLU 366 HA 0.04 0.05 0.44 -0.75 4.29 4.08 3kwyA1 GLU 366 HB2 0.08 0.12 0.15 -0.04 2.09 2.39 3kwyA1 GLU 366 HB3 0.08 0.05 0.02 -0.04 1.99 2.11 3kwyA1 GLU 366 HG2 0.31 0.03 0.01 -0.04 2.34 2.65 3kwyA1 GLU 366 HG3 0.35 -0.11 0.04 -0.04 2.34 2.58 3kwyA1 LEU 367 H -0.10 0.57 -0.08 -0.55 8.37 8.21 3kwyA1 LEU 367 HA -0.10 0.04 0.42 -0.75 4.35 3.95 3kwyA1 LEU 367 HB2 -0.50 0.04 -0.03 -0.04 1.64 1.11 3kwyA1 LEU 367 HB3 -0.31 0.05 0.04 -0.04 1.64 1.38 3kwyA1 LEU 367 HG -0.19 -0.02 -0.37 -0.04 1.64 1.03 3kwyA1 LEU 367 HD13 -0.17 -0.01 -0.11 -0.04 0.93 0.60 3kwyA1 LEU 367 HD23 -0.32 0.00 -0.10 -0.04 0.89 0.42 3kwyA1 GLY 368 H -0.05 0.48 -0.27 -0.55 8.43 8.04 3kwyA1 GLY 368 HA2 0.12 0.04 0.30 -0.51 4.01 3.96 3kwyA1 GLY 368 HA3 0.08 0.10 0.24 -0.51 4.01 3.92 3kwyA1 CYS 369 H 0.02 0.53 -0.17 -0.55 8.50 8.34 3kwyA1 CYS 369 HA 0.09 0.01 0.52 -0.75 4.58 4.44 3kwyA1 CYS 369 HB2 0.06 0.13 0.16 -0.04 2.97 3.28 3kwyA1 CYS 369 HB3 0.12 -0.04 -0.03 -0.04 2.97 2.97 3kwyA1 LEU 370 H 0.03 0.55 -0.13 -0.55 8.37 8.28 3kwyA1 LEU 370 HA 0.05 0.00 0.44 -0.75 4.35 4.08 3kwyA1 LEU 370 HB2 -0.03 0.12 0.15 -0.04 1.64 1.85 3kwyA1 LEU 370 HB3 -0.03 -0.03 -0.03 -0.04 1.64 1.50 3kwyA1 LEU 370 HG 0.02 0.08 0.00 -0.04 1.64 1.70 3kwyA1 LEU 370 HD13 -0.03 -0.02 -0.05 -0.04 0.93 0.79 3kwyA1 LEU 370 HD23 -0.01 -0.03 -0.15 -0.04 0.89 0.66 3kwyA1 ARG 371 H 0.01 0.55 -0.19 -0.55 8.46 8.28 3kwyA1 ARG 371 HA -0.06 0.01 0.42 -0.75 4.34 3.96 3kwyA1 ARG 371 HB2 0.07 0.13 0.10 -0.04 1.90 2.15 3kwyA1 ARG 371 HB3 -0.37 -0.04 -0.02 -0.04 1.80 1.33 3kwyA1 ARG 371 HG2 -0.27 -0.05 0.01 -0.04 1.67 1.32 3kwyA1 ARG 371 HG3 -0.16 0.14 0.01 -0.04 1.67 1.62 3kwyA1 ARG 371 HD2 -0.31 -0.06 -0.14 -0.04 3.22 2.67 3kwyA1 ARG 371 HD3 -0.39 0.00 -0.10 -0.04 3.22 2.70 3kwyA1 ALA 372 H 0.19 0.49 -0.15 -0.55 8.40 8.39 3kwyA1 ALA 372 HA 0.04 0.03 0.50 -0.75 4.34 4.16 3kwyA1 ALA 372 HB3 0.08 0.02 0.11 -0.04 1.41 1.58 3kwyA1 ILE 373 H 0.13 0.65 -0.07 -0.55 8.25 8.41 3kwyA1 ILE 373 HA 0.22 0.01 0.51 -0.75 4.18 4.17 3kwyA1 ILE 373 HB 0.10 0.15 0.16 -0.04 1.89 2.25 3kwyA1 ILE 373 HG12 0.28 -0.03 0.05 -0.04 1.49 1.75 3kwyA1 ILE 373 HG13 0.19 0.04 0.05 -0.04 1.21 1.46 3kwyA1 ILE 373 HG23 0.12 -0.02 -0.13 -0.04 0.93 0.86 3kwyA1 ILE 373 HD13 0.19 -0.04 -0.12 -0.04 0.88 0.86 3kwyA1 VAL 374 H 0.05 0.44 -0.26 -0.55 8.24 7.92 3kwyA1 VAL 374 HA 0.03 -0.00 0.39 -0.75 4.13 3.79 3kwyA1 VAL 374 HB -0.03 0.08 0.11 -0.04 2.12 2.23 3kwyA1 VAL 374 HG13 -0.06 -0.03 -0.14 -0.04 0.97 0.69 3kwyA1 VAL 374 HG23 -0.04 0.01 -0.03 -0.04 0.95 0.84 3kwyA1 LEU 375 H 0.04 0.55 -0.16 -0.55 8.37 8.25 3kwyA1 LEU 375 HA 0.02 -0.01 0.42 -0.75 4.35 4.03 3kwyA1 LEU 375 HB2 0.12 0.00 0.10 -0.04 1.64 1.82 3kwyA1 LEU 375 HB3 -0.35 0.11 0.21 -0.04 1.64 1.57 3kwyA1 LEU 375 HG -0.31 -0.03 -0.24 -0.04 1.64 1.02 3kwyA1 LEU 375 HD13 -0.14 -0.01 -0.06 -0.04 0.93 0.68 3kwyA1 LEU 375 HD23 -1.00 -0.01 -0.01 -0.04 0.89 -0.17 3kwyA1 PHE 376 H -0.04 0.63 -0.12 -0.55 8.34 8.27 3kwyA1 PHE 376 HA 0.12 -0.01 0.46 -0.75 4.62 4.44 3kwyA1 PHE 376 HB2 0.08 0.06 0.17 -0.04 3.15 3.41 3kwyA1 PHE 376 HB3 0.07 -0.00 0.14 -0.04 3.06 3.23 3kwyA1 PHE 376 HD2 0.11 -0.01 -0.13 -0.04 7.28 7.20 3kwyA1 PHE 376 HE2 0.14 -0.03 -0.09 -0.04 7.38 7.36 3kwyA1 PHE 376 HZ 0.11 0.17 -0.11 -0.04 7.32 7.45 3kwyA1 ASN 377 H 0.16 0.51 -0.00 -0.55 8.53 8.65 3kwyA1 ASN 377 HA 0.12 0.19 0.79 -0.75 4.76 5.10 3kwyA1 ASN 377 HB2 0.07 0.26 0.01 -0.04 2.88 3.18 3kwyA1 ASN 377 HB3 0.08 0.03 0.17 -0.04 2.79 3.03 3kwyA1 ASN 377 HD21 0.03 -0.05 -0.07 -0.04 7.03 6.89 3kwyA1 ASN 377 HD22 0.03 0.12 -0.03 -0.04 7.74 7.82 3kwyA1 PRO 378 HA 0.07 0.05 0.35 -0.51 4.44 4.41 3kwyA1 PRO 378 HB2 0.05 -0.01 0.05 -0.04 2.28 2.32 3kwyA1 PRO 378 HB3 0.06 -0.03 0.03 -0.04 2.02 2.04 3kwyA1 PRO 378 HG2 0.06 0.00 0.01 -0.04 2.03 2.06 3kwyA1 PRO 378 HG3 0.08 0.03 0.07 -0.04 2.03 2.16 3kwyA1 PRO 378 HD2 0.08 0.05 0.21 -0.04 3.68 3.98 3kwyA1 PRO 378 HD3 0.12 0.52 0.29 -0.04 3.65 4.53 3kwyA1 ASP 379 H 0.06 0.11 -0.41 -0.55 8.40 7.61 3kwyA1 ASP 379 HA 0.04 0.13 0.63 -0.75 4.63 4.67 3kwyA1 ASP 379 HB2 0.03 0.04 -0.03 -0.04 2.71 2.71 3kwyA1 ASP 379 HB3 0.03 -0.01 0.09 -0.04 2.70 2.77 3kwyA1 SER 380 H 0.06 0.33 -0.34 -0.55 8.46 7.96 3kwyA1 SER 380 HA 0.05 0.00 0.41 -0.75 4.49 4.20 3kwyA1 SER 380 HB2 0.07 -0.05 0.04 -0.04 3.95 3.97 3kwyA1 SER 380 HB3 0.07 0.04 -0.05 -0.04 3.93 3.96 3kwyA1 LYS 381 H 0.05 0.11 0.20 -0.55 8.42 8.22 3kwyA1 LYS 381 HA 0.03 0.05 0.40 -0.75 4.32 4.05 3kwyA1 LYS 381 HB2 0.04 0.01 0.13 -0.04 1.87 2.01 3kwyA1 LYS 381 HB3 0.03 -0.02 0.07 -0.04 1.79 1.83 3kwyA1 LYS 381 HG2 0.03 0.03 0.13 -0.04 1.46 1.60 3kwyA1 LYS 381 HG3 0.03 -0.02 0.06 -0.04 1.46 1.49 3kwyA1 LYS 381 HD2 0.02 -0.05 0.03 -0.04 1.69 1.65 3kwyA1 LYS 381 HD3 0.03 0.07 -0.06 -0.04 1.68 1.68 3kwyA1 LYS 381 HE2 0.02 0.10 0.06 -0.04 2.99 3.13 3kwyA1 LYS 381 HE3 0.02 -0.05 0.03 -0.04 2.99 2.95 3kwyA1 GLY 382 H 0.03 0.14 0.16 -0.55 8.43 8.21 3kwyA1 GLY 382 HA2 0.02 -0.01 0.29 -0.51 4.01 3.81 3kwyA1 GLY 382 HA3 0.03 0.13 0.40 -0.51 4.01 4.06 3kwyA1 LEU 383 H 0.03 0.26 -0.28 -0.55 8.37 7.84 3kwyA1 LEU 383 HA 0.03 -0.02 0.22 -0.75 4.35 3.83 3kwyA1 LEU 383 HB2 0.03 0.08 0.02 -0.04 1.64 1.73 3kwyA1 LEU 383 HB3 0.03 -0.17 -0.21 -0.04 1.64 1.25 3kwyA1 LEU 383 HG 0.06 0.12 -0.15 -0.04 1.64 1.62 3kwyA1 LEU 383 HD13 0.07 0.05 -0.02 -0.04 0.93 0.98 3kwyA1 LEU 383 HD23 0.06 -0.01 -0.02 -0.04 0.89 0.87 3kwyA1 SER 384 H 0.01 0.06 0.15 -0.55 8.46 8.13 3kwyA1 SER 384 HA 0.01 0.16 0.49 -0.75 4.49 4.40 3kwyA1 SER 384 HB2 0.00 0.02 0.12 -0.04 3.95 4.05 3kwyA1 SER 384 HB3 0.00 0.01 0.14 -0.04 3.93 4.05 3kwyA1 ASN 385 H 0.01 0.06 -0.13 -0.55 8.53 7.93 3kwyA1 ASN 385 HA 0.00 0.26 0.60 -0.75 4.76 4.87 3kwyA1 ASN 385 HB2 -0.01 0.11 -0.04 -0.04 2.88 2.90 3kwyA1 ASN 385 HB3 -0.01 -0.03 0.18 -0.04 2.79 2.89 3kwyA1 ASN 385 HD21 -0.02 0.03 0.00 -0.04 7.03 7.00 3kwyA1 ASN 385 HD22 -0.02 0.06 0.02 -0.04 7.74 7.76 3kwyA1 PRO 386 HA 0.03 0.11 0.52 -0.51 4.44 4.59 3kwyA1 PRO 386 HB2 0.02 -0.02 0.02 -0.04 2.28 2.25 3kwyA1 PRO 386 HB3 0.03 0.29 0.15 -0.04 2.02 2.44 3kwyA1 PRO 386 HG2 0.02 0.05 0.03 -0.04 2.03 2.09 3kwyA1 PRO 386 HG3 0.02 0.11 0.01 -0.04 2.03 2.13 3kwyA1 PRO 386 HD2 0.01 0.09 0.10 -0.04 3.68 3.83 3kwyA1 PRO 386 HD3 0.01 0.33 -0.38 -0.04 3.65 3.57 3kwyA1 ALA 387 H -0.00 0.15 -0.19 -0.55 8.40 7.82 3kwyA1 ALA 387 HA -0.00 0.11 0.45 -0.75 4.34 4.14 3kwyA1 ALA 387 HB3 -0.01 0.03 0.05 -0.04 1.41 1.44 3kwyA1 GLU 388 H -0.02 0.15 -0.26 -0.55 8.60 7.92 3kwyA1 GLU 388 HA -0.07 0.08 0.48 -0.75 4.29 4.02 3kwyA1 GLU 388 HB2 -0.04 -0.06 0.10 -0.04 2.09 2.05 3kwyA1 GLU 388 HB3 -0.03 0.13 0.07 -0.04 1.99 2.11 3kwyA1 GLU 388 HG2 -0.09 0.04 -0.07 -0.04 2.34 2.18 3kwyA1 GLU 388 HG3 -0.08 -0.01 0.03 -0.04 2.34 2.25 3kwyA1 VAL 389 H -0.01 0.21 -0.27 -0.55 8.24 7.61 3kwyA1 VAL 389 HA -0.06 0.10 0.45 -0.75 4.13 3.87 3kwyA1 VAL 389 HB 0.06 0.08 0.07 -0.04 2.12 2.28 3kwyA1 VAL 389 HG13 0.20 0.05 -0.37 -0.04 0.97 0.81 3kwyA1 VAL 389 HG23 0.09 0.02 -0.04 -0.04 0.95 0.98 3kwyA1 GLU 390 H -0.00 0.45 -0.07 -0.55 8.60 8.44 3kwyA1 GLU 390 HA 0.03 0.09 0.49 -0.75 4.29 4.15 3kwyA1 GLU 390 HB2 0.02 0.08 0.15 -0.04 2.09 2.30 3kwyA1 GLU 390 HB3 -0.00 0.04 0.17 -0.04 1.99 2.16 3kwyA1 GLU 390 HG2 0.02 -0.03 -0.12 -0.04 2.34 2.17 3kwyA1 GLU 390 HG3 0.05 0.01 0.06 -0.04 2.34 2.42 3kwyA1 ALA 391 H -0.06 0.51 -0.15 -0.55 8.40 8.15 3kwyA1 ALA 391 HA -0.10 -0.03 0.42 -0.75 4.34 3.88 3kwyA1 ALA 391 HB3 -0.10 0.03 0.09 -0.04 1.41 1.39 3kwyA1 LEU 392 H -0.23 0.36 -0.33 -0.55 8.37 7.62 3kwyA1 LEU 392 HA -0.29 0.03 0.57 -0.75 4.35 3.90 3kwyA1 LEU 392 HB2 -0.90 0.09 0.14 -0.04 1.64 0.92 3kwyA1 LEU 392 HB3 -1.46 0.00 0.00 -0.04 1.64 0.14 3kwyA1 LEU 392 HG -0.31 0.09 0.05 -0.04 1.64 1.42 3kwyA1 LEU 392 HD13 -0.32 -0.02 -0.08 -0.04 0.93 0.47 3kwyA1 LEU 392 HD23 -0.24 -0.00 -0.05 -0.04 0.89 0.56 3kwyA1 ARG 393 H -0.13 0.61 0.00 -0.55 8.46 8.39 3kwyA1 ARG 393 HA 0.15 0.02 0.58 -0.75 4.34 4.34 3kwyA1 ARG 393 HB2 0.17 0.33 0.27 -0.04 1.90 2.63 3kwyA1 ARG 393 HB3 0.06 0.08 0.29 -0.04 1.80 2.19 3kwyA1 ARG 393 HG2 0.30 -0.11 -0.20 -0.04 1.67 1.61 3kwyA1 ARG 393 HG3 0.25 -0.05 0.10 -0.04 1.67 1.93 3kwyA1 ARG 393 HD2 0.15 -0.06 0.09 -0.04 3.22 3.37 3kwyA1 ARG 393 HD3 0.22 -0.12 0.01 -0.04 3.22 3.29 3kwyA1 GLU 394 H -0.16 0.69 -0.01 -0.55 8.60 8.56 3kwyA1 GLU 394 HA -1.33 -0.03 0.40 -0.75 4.29 2.58 3kwyA1 GLU 394 HB2 -0.18 0.12 0.14 -0.04 2.09 2.13 3kwyA1 GLU 394 HB3 -0.25 -0.07 0.01 -0.04 1.99 1.65 3kwyA1 GLU 394 HG2 -0.01 -0.06 0.02 -0.04 2.34 2.25 3kwyA1 GLU 394 HG3 -0.05 0.10 0.04 -0.04 2.34 2.38 3kwyA1 LYS 395 H -0.19 0.49 -0.26 -0.55 8.42 7.90 3kwyA1 LYS 395 HA -0.11 -0.05 0.47 -0.75 4.32 3.87 3kwyA1 LYS 395 HB2 -0.10 0.20 0.16 -0.04 1.87 2.09 3kwyA1 LYS 395 HB3 -0.04 -0.09 -0.03 -0.04 1.79 1.59 3kwyA1 LYS 395 HG2 -0.07 -0.10 0.02 -0.04 1.46 1.28 3kwyA1 LYS 395 HG3 -0.11 -0.01 0.05 -0.04 1.46 1.36 3kwyA1 LYS 395 HD2 -0.15 0.09 -0.12 -0.04 1.69 1.47 3kwyA1 LYS 395 HD3 -0.08 0.03 -0.08 -0.04 1.68 1.51 3kwyA1 LYS 395 HE2 -0.16 -0.03 -0.06 -0.04 2.99 2.70 3kwyA1 LYS 395 HE3 -0.08 0.13 -0.03 -0.04 2.99 2.97 3kwyA1 VAL 396 H -0.04 0.58 -0.07 -0.55 8.24 8.16 3kwyA1 VAL 396 HA 0.07 0.01 0.55 -0.75 4.13 4.00 3kwyA1 VAL 396 HB 0.17 0.14 0.15 -0.04 2.12 2.54 3kwyA1 VAL 396 HG13 0.15 -0.04 -0.03 -0.04 0.97 1.01 3kwyA1 VAL 396 HG23 0.24 0.08 -0.01 -0.04 0.95 1.22 3kwyA1 TYR 397 H -0.06 0.57 -0.08 -0.55 8.29 8.16 3kwyA1 TYR 397 HA 0.21 0.02 0.53 -0.75 4.56 4.56 3kwyA1 TYR 397 HB2 0.38 -0.07 0.10 -0.04 3.06 3.43 3kwyA1 TYR 397 HB3 0.17 0.04 0.06 -0.04 2.98 3.21 3kwyA1 TYR 397 HD2 0.15 -0.01 -0.19 -0.04 7.15 7.06 3kwyA1 TYR 397 HE2 0.08 -0.02 -0.06 -0.04 6.85 6.80 3kwyA1 ALA 398 H -0.09 0.56 -0.11 -0.55 8.40 8.22 3kwyA1 ALA 398 HA 0.05 0.02 0.65 -0.75 4.34 4.30 3kwyA1 ALA 398 HB3 -0.03 0.02 0.11 -0.04 1.41 1.47 3kwyA1 SER 399 H 0.01 0.64 0.00 -0.55 8.46 8.57 3kwyA1 SER 399 HA 0.02 -0.02 0.62 -0.75 4.49 4.35 3kwyA1 SER 399 HB2 0.04 0.17 0.29 -0.04 3.95 4.40 3kwyA1 SER 399 HB3 0.03 -0.22 0.14 -0.04 3.93 3.84 3kwyA1 LEU 400 H 0.12 0.72 -0.03 -0.55 8.37 8.63 3kwyA1 LEU 400 HA 0.15 -0.03 0.52 -0.75 4.35 4.23 3kwyA1 LEU 400 HB2 0.19 0.05 0.10 -0.04 1.64 1.94 3kwyA1 LEU 400 HB3 0.36 0.08 0.15 -0.04 1.64 2.19 3kwyA1 LEU 400 HG 0.45 -0.03 -0.19 -0.04 1.64 1.83 3kwyA1 LEU 400 HD13 0.20 -0.02 0.03 -0.04 0.93 1.10 3kwyA1 LEU 400 HD23 0.25 0.00 -0.06 -0.04 0.89 1.04 3kwyA1 GLU 401 H -0.17 0.62 -0.12 -0.55 8.60 8.39 3kwyA1 GLU 401 HA -0.67 -0.04 0.45 -0.75 4.29 3.28 3kwyA1 GLU 401 HB2 -1.75 0.07 0.18 -0.04 2.09 0.55 3kwyA1 GLU 401 HB3 -0.40 0.11 0.17 -0.04 1.99 1.83 3kwyA1 GLU 401 HG2 -0.28 -0.00 -0.13 -0.04 2.34 1.88 3kwyA1 GLU 401 HG3 -0.67 -0.08 0.10 -0.04 2.34 1.65 3kwyA1 ALA 402 H -0.06 0.47 -0.24 -0.55 8.40 8.02 3kwyA1 ALA 402 HA -0.03 0.04 0.50 -0.75 4.34 4.10 3kwyA1 ALA 402 HB3 -0.00 0.02 0.11 -0.04 1.41 1.50 3kwyA1 TYR 403 H 0.16 0.47 -0.15 -0.55 8.29 8.22 3kwyA1 TYR 403 HA 0.06 0.04 0.59 -0.75 4.56 4.49 3kwyA1 TYR 403 HB2 0.04 -0.03 0.13 -0.04 3.06 3.16 3kwyA1 TYR 403 HB3 0.07 0.14 0.20 -0.04 2.98 3.34 3kwyA1 TYR 403 HD2 0.10 0.04 -0.08 -0.04 7.15 7.17 3kwyA1 TYR 403 HE2 0.14 -0.00 -0.02 -0.04 6.85 6.92 3kwyA1 CYS 404 H 0.16 0.54 -0.09 -0.55 8.50 8.56 3kwyA1 CYS 404 HA 0.14 0.02 0.56 -0.75 4.58 4.54 3kwyA1 CYS 404 HB2 0.14 0.09 0.14 -0.04 2.97 3.29 3kwyA1 CYS 404 HB3 0.18 -0.01 0.01 -0.04 2.97 3.11 3kwyA1 LYS 405 H 0.02 0.46 -0.12 -0.55 8.42 8.22 3kwyA1 LYS 405 HA 0.03 0.10 0.33 -0.75 4.32 4.02 3kwyA1 LYS 405 HB2 -0.00 0.09 0.16 -0.04 1.87 2.07 3kwyA1 LYS 405 HB3 0.01 -0.03 0.03 -0.04 1.79 1.76 3kwyA1 LYS 405 HG2 0.01 -0.00 0.06 -0.04 1.46 1.49 3kwyA1 LYS 405 HG3 0.01 -0.05 0.05 -0.04 1.46 1.44 3kwyA1 LYS 405 HD2 -0.07 0.05 -0.01 -0.04 1.69 1.63 3kwyA1 LYS 405 HD3 -0.02 -0.03 0.02 -0.04 1.68 1.61 3kwyA1 LYS 405 HE2 -0.01 -0.04 0.02 -0.04 2.99 2.92 3kwyA1 LYS 405 HE3 0.01 -0.01 0.04 -0.04 2.99 2.98 3kwyA1 HIS 406 H 0.02 0.17 -0.57 -0.55 8.41 7.49 3kwyA1 HIS 406 HA -0.08 0.12 0.69 -0.75 4.63 4.61 3kwyA1 HIS 406 HB2 -0.06 -0.00 0.07 -0.04 3.26 3.23 3kwyA1 HIS 406 HB3 -0.13 0.05 0.16 -0.04 3.20 3.24 3kwyA1 HIS 406 HD2 -0.05 -0.01 0.03 -0.04 6.97 6.90 3kwyA1 HIS 406 HE1 -0.06 -0.04 -0.03 -0.04 7.75 7.58 3kwyA1 LYS 407 H -0.31 0.48 0.04 -0.55 8.42 8.08 3kwyA1 LYS 407 HA -0.54 0.07 0.59 -0.75 4.32 3.69 3kwyA1 LYS 407 HB2 -0.85 0.00 0.17 -0.04 1.87 1.15 3kwyA1 LYS 407 HB3 -0.96 0.00 0.11 -0.04 1.79 0.90 3kwyA1 LYS 407 HG2 -0.83 -0.04 0.02 -0.04 1.46 0.56 3kwyA1 LYS 407 HG3 -0.72 0.02 0.11 -0.04 1.46 0.84 3kwyA1 LYS 407 HD2 -0.23 0.02 0.05 -0.04 1.69 1.48 3kwyA1 LYS 407 HD3 -0.21 -0.05 0.04 -0.04 1.68 1.41 3kwyA1 LYS 407 HE2 0.02 -0.04 0.03 -0.04 2.99 2.95 3kwyA1 LYS 407 HE3 -0.08 -0.01 0.03 -0.04 2.99 2.90 3kwyA1 TYR 408 H -0.12 0.53 -0.10 -0.55 8.29 8.05 3kwyA1 TYR 408 HA -0.07 0.16 0.89 -0.75 4.56 4.79 3kwyA1 TYR 408 HB2 -0.02 0.05 0.23 -0.04 3.06 3.27 3kwyA1 TYR 408 HB3 -0.02 -0.07 0.14 -0.04 2.98 2.99 3kwyA1 TYR 408 HD2 -0.04 -0.01 0.04 -0.04 7.15 7.10 3kwyA1 TYR 408 HE2 0.05 -0.05 0.01 -0.04 6.85 6.82 3kwyA1 PRO 409 HA 0.01 0.14 0.35 -0.51 4.44 4.43 3kwyA1 PRO 409 HB2 -0.02 -0.06 0.01 -0.04 2.28 2.17 3kwyA1 PRO 409 HB3 -0.05 0.22 0.12 -0.04 2.02 2.27 3kwyA1 PRO 409 HG2 -0.04 -0.06 0.01 -0.04 2.03 1.89 3kwyA1 PRO 409 HG3 -0.10 0.06 0.02 -0.04 2.03 1.97 3kwyA1 PRO 409 HD2 -0.09 0.12 -0.05 -0.04 3.68 3.61 3kwyA1 PRO 409 HD3 -0.18 0.30 -0.57 -0.04 3.65 3.15 3kwyA1 GLU 410 H 0.03 0.12 -0.30 -0.55 8.60 7.90 3kwyA1 GLU 410 HA 0.01 0.13 0.57 -0.75 4.29 4.25 3kwyA1 GLU 410 HB2 0.01 -0.01 0.12 -0.04 2.09 2.18 3kwyA1 GLU 410 HB3 0.01 -0.01 0.05 -0.04 1.99 2.01 3kwyA1 GLU 410 HG2 0.03 0.02 -0.32 -0.04 2.34 2.04 3kwyA1 GLU 410 HG3 0.03 -0.01 -0.03 -0.04 2.34 2.29 3kwyA1 GLN 411 H 0.06 0.44 -0.48 -0.55 8.47 7.95 3kwyA1 GLN 411 HA 0.02 0.16 0.87 -0.75 4.36 4.66 3kwyA1 GLN 411 HB2 0.05 0.09 0.21 -0.04 2.15 2.45 3kwyA1 GLN 411 HB3 0.00 -0.10 0.10 -0.04 2.02 1.98 3kwyA1 GLN 411 HG2 0.01 0.05 -0.10 -0.04 2.40 2.32 3kwyA1 GLN 411 HG3 0.05 -0.09 -0.21 -0.04 2.39 2.10 3kwyA1 GLN 411 HE21 -0.13 0.11 0.01 -0.04 6.97 6.92 3kwyA1 GLN 411 HE22 0.08 -0.04 -0.02 -0.04 7.69 7.67 3kwyA1 PRO 412 HA 0.05 0.14 0.44 -0.51 4.44 4.56 3kwyA1 PRO 412 HB2 0.03 -0.01 -0.01 -0.04 2.28 2.25 3kwyA1 PRO 412 HB3 0.03 0.08 0.10 -0.04 2.02 2.18 3kwyA1 PRO 412 HG2 0.02 -0.03 0.07 -0.04 2.03 2.04 3kwyA1 PRO 412 HG3 0.02 0.06 0.05 -0.04 2.03 2.12 3kwyA1 PRO 412 HD2 0.02 0.17 0.12 -0.04 3.68 3.95 3kwyA1 PRO 412 HD3 0.02 0.23 -0.27 -0.04 3.65 3.59 3kwyA1 GLY 413 H 0.03 0.16 -0.22 -0.55 8.43 7.85 3kwyA1 GLY 413 HA2 0.04 0.10 0.52 -0.51 4.01 4.17 3kwyA1 GLY 413 HA3 0.02 0.06 0.28 -0.51 4.01 3.85 3kwyA1 ARG 414 H 0.06 0.46 -0.42 -0.55 8.46 8.01 3kwyA1 ARG 414 HA 0.01 0.05 0.15 -0.75 4.34 3.80 3kwyA1 ARG 414 HB2 0.01 0.14 0.12 -0.04 1.90 2.13 3kwyA1 ARG 414 HB3 0.08 0.01 0.05 -0.04 1.80 1.90 3kwyA1 ARG 414 HG2 -0.02 -0.07 -0.07 -0.04 1.67 1.47 3kwyA1 ARG 414 HG3 -0.09 0.01 0.02 -0.04 1.67 1.58 3kwyA1 ARG 414 HD2 -0.31 0.04 0.04 -0.04 3.22 2.95 3kwyA1 ARG 414 HD3 -0.06 0.01 0.03 -0.04 3.22 3.15 3kwyA1 PHE 415 H 0.22 0.22 -0.11 -0.55 8.34 8.11 3kwyA1 PHE 415 HA 0.04 0.07 0.45 -0.75 4.62 4.43 3kwyA1 PHE 415 HB2 0.06 0.05 0.12 -0.04 3.15 3.34 3kwyA1 PHE 415 HB3 0.03 0.02 0.11 -0.04 3.06 3.17 3kwyA1 PHE 415 HD2 0.05 -0.00 -0.04 -0.04 7.28 7.24 3kwyA1 PHE 415 HE2 0.04 -0.01 0.00 -0.04 7.38 7.38 3kwyA1 PHE 415 HZ 0.03 0.01 -0.00 -0.04 7.32 7.33 3kwyA1 ALA 416 H 0.05 0.16 -0.14 -0.55 8.40 7.92 3kwyA1 ALA 416 HA -0.31 0.03 0.46 -0.75 4.34 3.77 3kwyA1 ALA 416 HB3 -0.05 0.04 0.07 -0.04 1.41 1.43 3kwyA1 LYS 417 H -0.03 0.47 -0.20 -0.55 8.42 8.10 3kwyA1 LYS 417 HA -0.05 0.00 0.32 -0.75 4.32 3.83 3kwyA1 LYS 417 HB2 -0.02 0.02 0.02 -0.04 1.87 1.85 3kwyA1 LYS 417 HB3 -0.02 0.13 0.09 -0.04 1.79 1.94 3kwyA1 LYS 417 HG2 -0.03 0.02 -0.15 -0.04 1.46 1.25 3kwyA1 LYS 417 HG3 -0.03 -0.03 -0.00 -0.04 1.46 1.35 3kwyA1 LYS 417 HD2 -0.02 -0.05 -0.08 -0.04 1.69 1.50 3kwyA1 LYS 417 HD3 -0.04 0.03 -0.06 -0.04 1.68 1.57 3kwyA1 LYS 417 HE2 -0.02 -0.03 -0.04 -0.04 2.99 2.86 3kwyA1 LYS 417 HE3 -0.03 -0.00 -0.05 -0.04 2.99 2.87 3kwyA1 LEU 418 H -0.05 0.48 -0.23 -0.55 8.37 8.02 3kwyA1 LEU 418 HA -0.04 0.03 0.44 -0.75 4.35 4.03 3kwyA1 LEU 418 HB2 -0.04 0.16 0.21 -0.04 1.64 1.93 3kwyA1 LEU 418 HB3 -0.01 -0.05 -0.00 -0.04 1.64 1.54 3kwyA1 LEU 418 HG 0.03 0.20 0.06 -0.04 1.64 1.88 3kwyA1 LEU 418 HD13 0.16 -0.04 -0.02 -0.04 0.93 1.00 3kwyA1 LEU 418 HD23 0.02 -0.02 -0.03 -0.04 0.89 0.82 3kwyA1 LEU 419 H -0.24 0.46 0.00 -0.55 8.37 8.04 3kwyA1 LEU 419 HA -0.13 0.02 0.40 -0.75 4.35 3.89 3kwyA1 LEU 419 HB2 -0.29 0.07 0.13 -0.04 1.64 1.50 3kwyA1 LEU 419 HB3 -0.22 -0.04 0.07 -0.04 1.64 1.41 3kwyA1 LEU 419 HG -0.76 0.20 0.08 -0.04 1.64 1.12 3kwyA1 LEU 419 HD13 -0.62 -0.02 -0.02 -0.04 0.93 0.23 3kwyA1 LEU 419 HD23 -0.18 -0.02 -0.00 -0.04 0.89 0.65 3kwyA1 LEU 420 H -0.12 0.55 -0.34 -0.55 8.37 7.91 3kwyA1 LEU 420 HA -0.08 0.03 0.58 -0.75 4.35 4.13 3kwyA1 LEU 420 HB2 -0.07 0.12 0.08 -0.04 1.64 1.73 3kwyA1 LEU 420 HB3 -0.06 -0.07 0.15 -0.04 1.64 1.62 3kwyA1 LEU 420 HG -0.11 0.05 0.01 -0.04 1.64 1.55 3kwyA1 LEU 420 HD13 -0.06 -0.03 -0.09 -0.04 0.93 0.72 3kwyA1 LEU 420 HD23 -0.07 -0.02 -0.01 -0.04 0.89 0.76 3kwyA1 ARG 421 H -0.07 0.51 -0.37 -0.55 8.46 7.99 3kwyA1 ARG 421 HA -0.05 0.12 0.94 -0.75 4.34 4.59 3kwyA1 ARG 421 HB2 -0.05 0.16 0.11 -0.04 1.90 2.08 3kwyA1 ARG 421 HB3 -0.06 -0.11 0.11 -0.04 1.80 1.70 3kwyA1 ARG 421 HG2 -0.04 0.14 0.02 -0.04 1.67 1.74 3kwyA1 ARG 421 HG3 -0.04 -0.05 0.03 -0.04 1.67 1.57 3kwyA1 ARG 421 HD2 -0.04 -0.01 0.08 -0.04 3.22 3.22 3kwyA1 ARG 421 HD3 -0.05 -0.02 0.18 -0.04 3.22 3.29 3kwyA1 LEU 422 H -0.07 0.52 -0.09 -0.55 8.37 8.18 3kwyA1 LEU 422 HA -0.06 0.01 0.41 -0.75 4.35 3.96 3kwyA1 LEU 422 HB2 -0.06 0.20 0.17 -0.04 1.64 1.91 3kwyA1 LEU 422 HB3 -0.05 -0.06 0.03 -0.04 1.64 1.52 3kwyA1 LEU 422 HG -0.06 0.07 0.12 -0.04 1.64 1.73 3kwyA1 LEU 422 HD13 -0.03 -0.00 0.02 -0.04 0.93 0.87 3kwyA1 LEU 422 HD23 -0.05 -0.02 -0.04 -0.04 0.89 0.74 3kwyA1 PRO 423 HA -0.04 0.09 0.62 -0.51 4.44 4.60 3kwyA1 PRO 423 HB2 -0.04 0.04 -0.01 -0.04 2.28 2.24 3kwyA1 PRO 423 HB3 -0.03 0.02 0.06 -0.04 2.02 2.02 3kwyA1 PRO 423 HG2 -0.05 0.07 0.04 -0.04 2.03 2.06 3kwyA1 PRO 423 HG3 -0.04 0.04 0.02 -0.04 2.03 2.00 3kwyA1 PRO 423 HD2 -0.06 0.19 -0.20 -0.04 3.68 3.57 3kwyA1 PRO 423 HD3 -0.06 0.24 0.12 -0.04 3.65 3.91 3kwyA1 ALA 424 H -0.05 0.28 -0.27 -0.55 8.40 7.81 3kwyA1 ALA 424 HA -0.04 -0.00 0.45 -0.75 4.34 3.99 3kwyA1 ALA 424 HB3 -0.05 0.06 0.07 -0.04 1.41 1.45 3kwyA1 LEU 425 H -0.07 0.58 -0.14 -0.55 8.37 8.20 3kwyA1 LEU 425 HA -0.10 -0.03 0.36 -0.75 4.35 3.83 3kwyA1 LEU 425 HB2 -0.10 0.07 0.06 -0.04 1.64 1.63 3kwyA1 LEU 425 HB3 -0.08 0.11 0.13 -0.04 1.64 1.76 3kwyA1 LEU 425 HG -0.13 -0.04 -0.16 -0.04 1.64 1.26 3kwyA1 LEU 425 HD13 -0.18 0.02 0.02 -0.04 0.93 0.75 3kwyA1 LEU 425 HD23 -0.12 0.03 -0.07 -0.04 0.89 0.68 3kwyA1 ARG 426 H -0.06 0.51 -0.26 -0.55 8.46 8.09 3kwyA1 ARG 426 HA -0.08 0.01 0.43 -0.75 4.34 3.94 3kwyA1 ARG 426 HB2 -0.05 0.05 0.13 -0.04 1.90 1.99 3kwyA1 ARG 426 HB3 -0.04 0.10 0.21 -0.04 1.80 2.03 3kwyA1 ARG 426 HG2 -0.03 -0.01 0.00 -0.04 1.67 1.58 3kwyA1 ARG 426 HG3 -0.04 -0.04 -0.16 -0.04 1.67 1.38 3kwyA1 ARG 426 HD2 -0.03 -0.01 0.00 -0.04 3.22 3.14 3kwyA1 ARG 426 HD3 -0.06 -0.04 0.07 -0.04 3.22 3.14 3kwyA1 SER 427 H -0.05 0.53 -0.12 -0.55 8.46 8.28 3kwyA1 SER 427 HA -0.03 0.02 0.39 -0.75 4.49 4.12 3kwyA1 SER 427 HB2 -0.03 0.01 0.09 -0.04 3.95 3.98 3kwyA1 SER 427 HB3 -0.03 0.00 0.16 -0.04 3.93 4.01 3kwyA1 ILE 428 H -0.05 0.68 -0.04 -0.55 8.25 8.29 3kwyA1 ILE 428 HA -0.02 -0.03 0.52 -0.75 4.18 3.88 3kwyA1 ILE 428 HB -0.07 0.14 0.08 -0.04 1.89 2.00 3kwyA1 ILE 428 HG12 -0.03 -0.09 -0.02 -0.04 1.49 1.30 3kwyA1 ILE 428 HG13 -0.04 0.07 0.02 -0.04 1.21 1.23 3kwyA1 ILE 428 HG23 -0.05 -0.02 -0.12 -0.04 0.93 0.70 3kwyA1 ILE 428 HD13 -0.05 -0.01 -0.23 -0.04 0.88 0.54 3kwyA1 GLY 429 H -0.09 0.65 -0.18 -0.55 8.43 8.26 3kwyA1 GLY 429 HA2 -0.15 -0.03 0.36 -0.51 4.01 3.69 3kwyA1 GLY 429 HA3 -0.16 0.10 0.27 -0.51 4.01 3.71 3kwyA1 LEU 430 H -0.06 0.52 -0.13 -0.55 8.37 8.15 3kwyA1 LEU 430 HA -0.02 0.04 0.49 -0.75 4.35 4.11 3kwyA1 LEU 430 HB2 -0.02 0.12 0.19 -0.04 1.64 1.89 3kwyA1 LEU 430 HB3 -0.00 -0.06 0.02 -0.04 1.64 1.56 3kwyA1 LEU 430 HG -0.04 0.09 0.08 -0.04 1.64 1.72 3kwyA1 LEU 430 HD13 -0.02 -0.02 -0.04 -0.04 0.93 0.82 3kwyA1 LEU 430 HD23 -0.01 -0.01 0.03 -0.04 0.89 0.86 3kwyA1 LYS 431 H 0.00 0.52 -0.08 -0.55 8.42 8.31 3kwyA1 LYS 431 HA 0.05 0.01 0.47 -0.75 4.32 4.10 3kwyA1 LYS 431 HB2 0.03 0.05 0.12 -0.04 1.87 2.04 3kwyA1 LYS 431 HB3 0.05 0.09 0.17 -0.04 1.79 2.05 3kwyA1 LYS 431 HG2 0.09 -0.04 -0.01 -0.04 1.46 1.46 3kwyA1 LYS 431 HG3 0.22 -0.04 -0.12 -0.04 1.46 1.48 3kwyA1 LYS 431 HD2 0.13 -0.04 0.01 -0.04 1.69 1.75 3kwyA1 LYS 431 HD3 0.03 -0.01 0.12 -0.04 1.68 1.78 3kwyA1 LYS 431 HE2 0.02 0.04 0.01 -0.04 2.99 3.02 3kwyA1 LYS 431 HE3 0.03 -0.04 -0.01 -0.04 2.99 2.94 3kwyA1 CYS 432 H 0.03 0.64 -0.09 -0.55 8.50 8.53 3kwyA1 CYS 432 HA 0.12 -0.05 0.53 -0.75 4.58 4.42 3kwyA1 CYS 432 HB2 -0.05 0.18 0.15 -0.04 2.97 3.21 3kwyA1 CYS 432 HB3 -0.00 -0.05 -0.03 -0.04 2.97 2.85 3kwyA1 LEU 433 H 0.00 0.53 -0.17 -0.55 8.37 8.19 3kwyA1 LEU 433 HA 0.04 0.00 0.48 -0.75 4.35 4.12 3kwyA1 LEU 433 HB2 0.07 0.18 0.20 -0.04 1.64 2.05 3kwyA1 LEU 433 HB3 0.25 -0.02 -0.04 -0.04 1.64 1.79 3kwyA1 LEU 433 HG -0.17 0.05 0.06 -0.04 1.64 1.54 3kwyA1 LEU 433 HD13 0.02 -0.00 0.00 -0.04 0.93 0.91 3kwyA1 LEU 433 HD23 0.06 -0.01 0.01 -0.04 0.89 0.91 3kwyA1 GLU 434 H 0.12 0.44 -0.13 -0.55 8.60 8.48 3kwyA1 GLU 434 HA 0.23 0.04 0.52 -0.75 4.29 4.33 3kwyA1 GLU 434 HB2 -0.01 0.17 0.18 -0.04 2.09 2.39 3kwyA1 GLU 434 HB3 -0.05 -0.06 -0.00 -0.04 1.99 1.83 3kwyA1 GLU 434 HG2 0.03 -0.03 0.05 -0.04 2.34 2.35 3kwyA1 GLU 434 HG3 0.05 0.18 0.09 -0.04 2.34 2.63 3kwyA1 HIS 435 H 0.19 0.46 -0.14 -0.55 8.41 8.38 3kwyA1 HIS 435 HA 0.15 0.02 0.53 -0.75 4.63 4.57 3kwyA1 HIS 435 HB2 0.06 0.18 0.21 -0.04 3.26 3.67 3kwyA1 HIS 435 HB3 0.08 -0.06 0.01 -0.04 3.20 3.18 3kwyA1 HIS 435 HD2 0.06 0.01 0.03 -0.04 6.97 7.02 3kwyA1 HIS 435 HE1 -0.01 -0.08 -0.01 -0.04 7.75 7.61 3kwyA1 LEU 436 H 0.17 0.55 -0.06 -0.55 8.37 8.50 3kwyA1 LEU 436 HA 0.18 -0.02 0.41 -0.75 4.35 4.16 3kwyA1 LEU 436 HB2 -0.02 0.13 0.14 -0.04 1.64 1.85 3kwyA1 LEU 436 HB3 -0.00 -0.00 -0.01 -0.04 1.64 1.58 3kwyA1 LEU 436 HG 0.09 0.05 0.02 -0.04 1.64 1.76 3kwyA1 LEU 436 HD13 0.18 -0.01 -0.10 -0.04 0.93 0.97 3kwyA1 LEU 436 HD23 0.07 -0.02 -0.03 -0.04 0.89 0.87 3kwyA1 PHE 437 H 0.22 0.49 -0.20 -0.55 8.34 8.30 3kwyA1 PHE 437 HA 0.12 0.08 0.52 -0.75 4.62 4.58 3kwyA1 PHE 437 HB2 0.11 0.09 0.17 -0.04 3.15 3.48 3kwyA1 PHE 437 HB3 0.10 -0.05 0.01 -0.04 3.06 3.08 3kwyA1 PHE 437 HD2 0.08 0.02 -0.00 -0.04 7.28 7.34 3kwyA1 PHE 437 HE2 0.09 0.09 0.02 -0.04 7.38 7.54 3kwyA1 PHE 437 HZ 0.11 0.09 0.00 -0.04 7.32 7.47 3kwyA1 PHE 438 H 0.39 0.40 -0.22 -0.55 8.34 8.36 3kwyA1 PHE 438 HA 0.11 0.03 0.59 -0.75 4.62 4.59 3kwyA1 PHE 438 HB2 0.07 0.08 0.17 -0.04 3.15 3.43 3kwyA1 PHE 438 HB3 0.13 0.12 0.17 -0.04 3.06 3.43 3kwyA1 PHE 438 HD2 0.09 0.02 -0.01 -0.04 7.28 7.34 3kwyA1 PHE 438 HE2 0.05 -0.01 0.01 -0.04 7.38 7.38 3kwyA1 PHE 438 HZ 0.03 -0.02 0.01 -0.04 7.32 7.30 3kwyA1 PHE 439 H 0.37 0.54 -0.06 -0.55 8.34 8.64 3kwyA1 PHE 439 HA -0.02 0.03 0.45 -0.75 4.62 4.32 3kwyA1 PHE 439 HB2 0.11 -0.02 0.09 -0.04 3.15 3.29 3kwyA1 PHE 439 HB3 0.06 0.09 0.08 -0.04 3.06 3.25 3kwyA1 PHE 439 HD2 0.03 0.02 -0.04 -0.04 7.28 7.24 3kwyA1 PHE 439 HE2 0.01 -0.00 -0.02 -0.04 7.38 7.32 3kwyA1 PHE 439 HZ 0.01 -0.03 -0.07 -0.04 7.32 7.19 3kwyA1 LYS 440 H 0.14 0.46 -0.26 -0.55 8.42 8.20 3kwyA1 LYS 440 HA -0.08 0.03 0.40 -0.75 4.32 3.91 3kwyA1 LYS 440 HB2 0.05 0.06 0.11 -0.04 1.87 2.05 3kwyA1 LYS 440 HB3 0.12 0.15 0.10 -0.04 1.79 2.12 3kwyA1 LYS 440 HG2 0.03 -0.02 -0.09 -0.04 1.46 1.34 3kwyA1 LYS 440 HG3 0.02 -0.03 0.01 -0.04 1.46 1.41 3kwyA1 LYS 440 HD2 0.04 -0.01 -0.04 -0.04 1.69 1.65 3kwyA1 LYS 440 HD3 0.21 0.02 -0.01 -0.04 1.68 1.86 3kwyA1 LYS 440 HE2 0.07 -0.04 -0.05 -0.04 2.99 2.94 3kwyA1 LYS 440 HE3 0.06 -0.03 -0.05 -0.04 2.99 2.93 3kwyA1 LEU 441 H -0.03 0.22 -0.47 -0.55 8.37 7.54 3kwyA1 LEU 441 HA -0.06 0.02 0.45 -0.75 4.35 4.01 3kwyA1 LEU 441 HB2 0.01 0.18 0.20 -0.04 1.64 1.99 3kwyA1 LEU 441 HB3 -0.26 0.02 0.15 -0.04 1.64 1.50 3kwyA1 LEU 441 HG -0.06 -0.04 0.03 -0.04 1.64 1.53 3kwyA1 LEU 441 HD13 0.03 -0.01 0.01 -0.04 0.93 0.93 3kwyA1 LEU 441 HD23 0.02 -0.03 -0.01 -0.04 0.89 0.83 3kwyA1 ILE 442 H -0.38 0.69 0.01 -0.55 8.25 8.02 3kwyA1 ILE 442 HA -0.22 0.05 0.69 -0.75 4.18 3.96 3kwyA1 ILE 442 HB -0.32 -0.01 0.24 -0.04 1.89 1.76 3kwyA1 ILE 442 HG12 -1.19 0.24 0.11 -0.04 1.49 0.61 3kwyA1 ILE 442 HG13 -0.87 -0.07 0.04 -0.04 1.21 0.27 3kwyA1 ILE 442 HG23 -0.13 -0.03 0.02 -0.04 0.93 0.75 3kwyA1 ILE 442 HD13 -0.31 -0.01 -0.11 -0.04 0.88 0.41 3kwyA1 GLY 443 H -0.17 0.31 -0.19 -0.55 8.43 7.83 3kwyA1 GLY 443 HA2 -0.37 0.21 0.07 -0.51 4.01 3.41 3kwyA1 GLY 443 HA3 -0.18 0.03 0.27 -0.51 4.01 3.62 3kwyA1 ASP 444 H -0.31 0.64 0.29 -0.55 8.40 8.47 3kwyA1 ASP 444 HA -0.09 0.17 0.66 -0.75 4.63 4.62 3kwyA1 ASP 444 HB2 -0.05 -0.03 0.01 -0.04 2.71 2.60 3kwyA1 ASP 444 HB3 -0.09 0.09 0.02 -0.04 2.70 2.68 3kwyA1 ILE 447 HA 0.12 -0.17 0.21 -0.75 4.18 3.58 3kwyA1 ILE 447 HB 0.04 0.04 0.02 -0.04 1.89 1.95 3kwyA1 ILE 447 HG12 0.30 -0.08 -0.01 -0.04 1.49 1.66 3kwyA1 ILE 447 HG13 0.17 0.06 -0.02 -0.04 1.21 1.38 3kwyA1 ILE 447 HG23 0.03 0.01 -0.21 -0.04 0.93 0.72 3kwyA1 ILE 447 HD13 0.18 -0.00 -0.08 -0.04 0.88 0.94 3kwyA1 ASP 448 H 0.06 0.03 0.06 -0.55 8.40 8.00 3kwyA1 ASP 448 HA 0.05 0.19 0.52 -0.75 4.63 4.63 3kwyA1 ASP 448 HB2 0.07 -0.04 0.11 -0.04 2.71 2.82 3kwyA1 ASP 448 HB3 0.10 -0.10 0.13 -0.04 2.70 2.78 3kwyA1 THR 449 H 0.08 0.15 0.16 -0.55 8.28 8.11 3kwyA1 THR 449 HA 0.03 0.17 0.07 -0.75 4.39 3.90 3kwyA1 THR 449 HB 0.02 0.05 0.02 -0.04 4.32 4.38 3kwyA1 THR 449 HG23 0.03 0.02 0.07 -0.04 1.22 1.30 3kwyA1 PHE 450 H 0.16 0.06 -0.05 -0.55 8.34 7.96 3kwyA1 PHE 450 HA -0.18 0.15 0.59 -0.75 4.62 4.43 3kwyA1 PHE 450 HB2 -0.30 -0.01 0.09 -0.04 3.15 2.89 3kwyA1 PHE 450 HB3 -0.33 0.01 0.08 -0.04 3.06 2.78 3kwyA1 PHE 450 HD2 -1.14 -0.02 0.03 -0.04 7.28 6.11 3kwyA1 PHE 450 HE2 -0.36 0.05 -0.17 -0.04 7.38 6.85 3kwyA1 PHE 450 HZ -0.18 0.03 -0.06 -0.04 7.32 7.07 3kwyA1 LEU 451 H -0.04 0.03 -0.08 -0.55 8.37 7.73 3kwyA1 LEU 451 HA -0.47 0.08 0.41 -0.75 4.35 3.61 3kwyA1 LEU 451 HB2 -0.11 -0.08 0.06 -0.04 1.64 1.47 3kwyA1 LEU 451 HB3 -0.05 0.10 0.03 -0.04 1.64 1.68 3kwyA1 LEU 451 HG -0.07 0.07 -0.19 -0.04 1.64 1.41 3kwyA1 LEU 451 HD13 -0.13 -0.01 -0.05 -0.04 0.93 0.70 3kwyA1 LEU 451 HD23 0.03 0.01 0.01 -0.04 0.89 0.90 3kwyA1 MET 452 H -0.03 0.46 -0.27 -0.55 8.47 8.09 3kwyA1 MET 452 HA -0.04 0.05 0.32 -0.75 4.52 4.10 3kwyA1 MET 452 HB2 0.00 0.15 -0.15 -0.04 2.15 2.11 3kwyA1 MET 452 HB3 0.00 0.03 -0.02 -0.04 2.03 2.00 3kwyA1 MET 452 HG2 0.01 -0.02 -0.09 -0.04 2.63 2.48 3kwyA1 MET 452 HG3 0.01 -0.02 -0.19 -0.04 2.56 2.32 3kwyA1 MET 452 HE3 0.00 0.05 -0.03 -0.04 2.10 2.08 3kwyA1 GLU 453 H -0.01 0.42 -0.20 -0.55 8.60 8.27 3kwyA1 GLU 453 HA -0.00 0.01 0.44 -0.75 4.29 3.98 3kwyA1 GLU 453 HB2 0.01 0.04 0.17 -0.04 2.09 2.27 3kwyA1 GLU 453 HB3 0.10 0.07 0.13 -0.04 1.99 2.25 3kwyA1 GLU 453 HG2 0.02 0.04 -0.09 -0.04 2.34 2.27 3kwyA1 GLU 453 HG3 0.00 -0.03 0.05 -0.04 2.34 2.32 3kwyA1 MET 454 H -0.24 0.40 -0.24 -0.55 8.47 7.85 3kwyA1 MET 454 HA -0.25 0.04 0.48 -0.75 4.52 4.04 3kwyA1 MET 454 HB2 -0.99 0.10 0.16 -0.04 2.15 1.39 3kwyA1 MET 454 HB3 -1.67 -0.05 0.04 -0.04 2.03 0.32 3kwyA1 MET 454 HG2 -0.80 0.08 -0.00 -0.04 2.63 1.86 3kwyA1 MET 454 HG3 -1.64 -0.09 -0.02 -0.04 2.56 0.77 3kwyA1 MET 454 HE3 -0.29 -0.03 -0.11 -0.04 2.10 1.64 3kwyA1 LEU 455 H -0.14 0.30 -0.31 -0.55 8.37 7.68 3kwyA1 LEU 455 HA 0.07 0.09 0.66 -0.75 4.35 4.41 3kwyA1 LEU 455 HB2 -0.08 0.08 0.05 -0.04 1.64 1.65 3kwyA1 LEU 455 HB3 -0.27 -0.08 0.09 -0.04 1.64 1.34 3kwyA1 LEU 455 HG -0.13 0.10 -0.05 -0.04 1.64 1.51 3kwyA1 LEU 455 HD13 -0.13 -0.03 -0.14 -0.04 0.93 0.59 3kwyA1 LEU 455 HD23 -0.42 -0.02 -0.07 -0.04 0.89 0.35 3kwyA1 GLU 456 H 0.03 0.28 -0.46 -0.55 8.60 7.90 3kwyA1 GLU 456 HA 0.11 -0.04 0.55 -0.75 4.29 4.15 3kwyA1 GLU 456 HB2 0.04 0.29 0.15 -0.04 2.09 2.52 3kwyA1 GLU 456 HB3 0.05 0.07 0.03 -0.04 1.99 2.11 3kwyA1 GLU 456 HG2 0.04 -0.09 0.05 -0.04 2.34 2.29 3kwyA1 GLU 456 HG3 0.03 0.10 -0.02 -0.04 2.34 2.41 3kwyA1 ALA 457 H 0.08 0.01 0.14 -0.55 8.40 8.09 3kwyA1 ALA 457 HA 0.09 0.15 0.59 -0.75 4.34 4.41 3kwyA1 ALA 457 HB3 0.05 -0.02 0.09 -0.04 1.41 1.48 3kwyA1 PRO 458 HA 0.06 0.17 0.15 -0.51 4.44 4.31 3kwyA1 PRO 458 HB2 0.05 -0.03 0.06 -0.04 2.28 2.31 3kwyA1 PRO 458 HB3 0.06 0.05 0.04 -0.04 2.02 2.13 3kwyA1 PRO 458 HG2 0.06 -0.02 0.06 -0.04 2.03 2.09 3kwyA1 PRO 458 HG3 0.08 0.13 0.06 -0.04 2.03 2.25 3kwyA1 PRO 458 HD2 0.05 0.04 0.11 -0.04 3.68 3.84 3kwyA1 PRO 458 HD3 0.07 0.16 0.22 -0.04 3.65 4.07