============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 48 rings ring int. center anis. iso. HIS 2 0.900 39.603 27.141 -0.655 -99.200 -91.000 TRP 8 1.040 29.443 27.079 10.989 -99.200 -91.000 TRP6 8 1.020 30.010 29.273 10.332 -99.200 -91.000 TYR 14 0.840 9.302 30.636 12.404 -99.200 -91.000 HIS 16 0.900 6.298 27.098 13.064 -99.200 -91.000 PHE 19 1.000 -3.138 30.424 19.292 -99.200 -91.000 TRP 22 1.040 1.815 18.567 20.664 -99.200 -91.000 TRP6 22 1.020 2.868 19.285 18.667 -99.200 -91.000 PHE 23 1.000 1.053 14.632 17.843 -99.200 -91.000 TRP 33 1.040 17.575 23.451 16.995 -99.200 -91.000 TRP6 33 1.020 18.065 25.437 18.179 -99.200 -91.000 PHE 34 1.000 13.012 24.935 10.740 -99.200 -91.000 TRP 35 1.040 20.238 20.625 14.036 -99.200 -91.000 TRP6 35 1.020 21.891 21.746 15.313 -99.200 -91.000 TRP 46 1.040 11.304 19.735 10.252 -99.200 -91.000 TRP6 46 1.020 12.080 19.095 8.107 -99.200 -91.000 PHE 61 1.000 24.363 16.292 16.079 -99.200 -91.000 TYR 68 0.840 21.773 15.469 4.283 -99.200 -91.000 PHE 74 1.000 28.956 18.029 11.978 -99.200 -91.000 HIS 75 0.900 34.581 23.836 13.281 -99.200 -91.000 TRP 88 1.040 14.764 27.104 21.193 -99.200 -91.000 TRP6 88 1.020 13.257 25.515 20.318 -99.200 -91.000 TYR 97 0.840 8.773 13.030 25.634 -99.200 -91.000 PHE 99 1.000 7.422 7.237 28.413 -99.200 -91.000 PHE 110 1.000 24.133 17.883 20.284 -99.200 -91.000 HIS 118 0.900 32.659 26.563 16.930 -99.200 -91.000 TRP 119 1.040 28.444 27.246 23.533 -99.200 -91.000 TRP6 119 1.020 26.435 26.005 23.549 -99.200 -91.000 TRP 128 1.040 35.161 28.349 7.226 -99.200 -91.000 TRP6 128 1.020 34.859 26.703 8.887 -99.200 -91.000 PHE 138 1.000 18.772 34.343 0.249 -99.200 -91.000 TYR 146 0.840 8.847 29.058 0.294 -99.200 -91.000 HIS 150 0.900 0.483 25.390 2.485 -99.200 -91.000 TYR 157 0.840 -0.333 34.347 9.524 -99.200 -91.000 TYR 169 0.840 -6.661 32.170 16.510 -99.200 -91.000 PHE 179 1.000 2.763 23.804 12.273 -99.200 -91.000 PHE 190 1.000 14.555 28.476 3.152 -99.200 -91.000 PHE 207 1.000 18.920 28.681 -0.302 -99.200 -91.000 PHE 211 1.000 23.642 19.184 1.195 -99.200 -91.000 TYR 215 0.840 26.511 15.137 1.410 -99.200 -91.000 PHE 246 1.000 9.080 -2.860 26.936 -99.200 -91.000 TYR 261 0.840 6.393 -0.344 23.154 -99.200 -91.000 TYR 262 0.840 6.624 -11.211 22.029 -99.200 -91.000 PHE 278 1.000 11.197 7.859 24.918 -99.200 -91.000 HIS 284 0.900 3.709 5.342 15.557 -99.200 -91.000 TYR 288 0.840 15.735 1.153 18.330 -99.200 -91.000 TYR 290 0.840 20.647 0.124 24.065 -99.200 -91.000 PHE 296 1.000 20.176 -3.488 20.465 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bcmB1 GLU 258 H -0.17 0.15 0.02 -0.55 8.60 8.05 1bcmB1 GLU 258 HA 0.02 -0.05 0.18 -0.75 4.29 3.69 1bcmB1 HIS 259 H 0.17 0.15 0.07 -0.55 8.41 8.26 1bcmB1 HIS 259 HA 0.14 0.11 0.70 -0.75 4.63 4.83 1bcmB1 HIS 259 HB2 0.07 0.00 0.05 -0.04 3.26 3.35 1bcmB1 HIS 259 HB3 0.05 0.07 0.03 -0.04 3.20 3.31 1bcmB1 HIS 259 HD2 0.04 0.02 -0.02 -0.04 6.97 6.97 1bcmB1 HIS 259 HE1 0.03 0.00 -0.00 -0.04 7.75 7.74 1bcmB1 LEU 260 H 0.10 0.15 0.16 -0.55 8.37 8.24 1bcmB1 LEU 260 HA -0.17 0.10 0.64 -0.75 4.35 4.16 1bcmB1 LEU 260 HB2 -0.89 0.03 0.02 -0.04 1.64 0.76 1bcmB1 LEU 260 HB3 -0.21 0.00 0.10 -0.04 1.64 1.49 1bcmB1 LEU 260 HG -0.30 -0.00 -0.15 -0.04 1.64 1.15 1bcmB1 LEU 260 HD13 -1.23 -0.06 0.03 -0.04 0.93 -0.37 1bcmB1 LEU 260 HD23 -0.27 -0.00 -0.08 -0.04 0.89 0.49 1bcmB1 ASP 261 H -0.12 0.14 0.16 -0.55 8.40 8.03 1bcmB1 ASP 261 HA -0.03 0.20 0.83 -0.75 4.63 4.87 1bcmB1 ASP 261 HB2 0.02 -0.02 0.08 -0.04 2.71 2.75 1bcmB1 ASP 261 HB3 -0.01 0.17 -0.02 -0.04 2.70 2.80 1bcmB1 ALA 262 H -0.05 0.22 0.07 -0.55 8.40 8.10 1bcmB1 ALA 262 HA -0.00 -0.09 0.45 -0.75 4.34 3.94 1bcmB1 ALA 262 HB3 -0.12 0.05 0.02 -0.04 1.41 1.31 1bcmB1 MET 263 H 0.09 0.01 0.15 -0.55 8.47 8.18 1bcmB1 MET 263 HA 0.13 -0.02 0.25 -0.75 4.52 4.12 1bcmB1 MET 263 HB2 0.16 0.26 -0.30 -0.04 2.15 2.23 1bcmB1 MET 263 HB3 0.06 0.09 -0.00 -0.04 2.03 2.13 1bcmB1 MET 263 HG2 0.11 -0.14 -0.13 -0.04 2.63 2.42 1bcmB1 MET 263 HG3 0.19 0.18 -0.10 -0.04 2.56 2.80 1bcmB1 MET 263 HE3 -0.11 0.04 -0.08 -0.04 2.10 1.91 1bcmB1 GLN 264 H 0.07 0.25 -0.83 -0.55 8.47 7.42 1bcmB1 GLN 264 HE21 0.50 0.08 0.01 -0.04 6.97 7.52 1bcmB1 GLN 264 HE22 -0.08 -0.03 -0.04 -0.04 7.69 7.50 1bcmB1 GLN 264 HA 0.27 0.16 0.43 -0.75 4.36 4.47 1bcmB1 GLN 264 HB2 0.05 -0.03 0.03 -0.04 2.15 2.16 1bcmB1 GLN 264 HB3 -0.10 -0.06 0.14 -0.04 2.02 1.96 1bcmB1 GLN 264 HG2 0.13 -0.06 -0.10 -0.04 2.40 2.33 1bcmB1 GLN 264 HG3 0.25 0.38 0.18 -0.04 2.39 3.16 1bcmB1 TRP 265 H 0.10 0.06 -0.03 -0.55 7.97 7.56 1bcmB1 TRP 265 HE1 0.13 -0.06 -0.21 -0.04 10.20 10.02 1bcmB1 TRP 265 HA 0.05 0.40 0.97 -0.75 4.62 5.29 1bcmB1 TRP 265 HB2 -0.48 0.04 -0.08 -0.04 3.23 2.67 1bcmB1 TRP 265 HB3 -0.34 -0.11 0.11 -0.04 3.23 2.85 1bcmB1 TRP 265 HD1 0.09 0.20 -0.17 -0.04 7.22 7.30 1bcmB1 TRP 265 HE3 -0.27 -0.02 -0.14 -0.04 7.59 7.12 1bcmB1 TRP 265 HZ2 0.07 -0.05 -0.25 -0.04 7.44 7.18 1bcmB1 TRP 265 HZ3 0.19 0.06 -0.49 -0.04 7.13 6.85 1bcmB1 TRP 265 HH2 0.09 0.09 -0.28 -0.04 7.19 7.05 1bcmB1 ILE 266 H 0.32 0.75 0.27 -0.55 8.25 9.04 1bcmB1 ILE 266 HA -0.02 0.10 1.03 -0.75 4.18 4.53 1bcmB1 ILE 266 HB 0.17 -0.05 -0.10 -0.04 1.89 1.86 1bcmB1 ILE 266 HG12 -0.17 0.16 0.00 -0.04 1.49 1.45 1bcmB1 ILE 266 HG13 -0.00 -0.12 -0.08 -0.04 1.21 0.97 1bcmB1 ILE 266 HG23 0.17 0.02 -0.22 -0.04 0.93 0.86 1bcmB1 ILE 266 HD13 -0.31 0.00 -0.13 -0.04 0.88 0.40 1bcmB1 ASN 267 H -0.04 0.77 0.36 -0.55 8.53 9.06 1bcmB1 ASN 267 HD21 0.04 -0.14 -0.06 -0.04 7.03 6.83 1bcmB1 ASN 267 HD22 0.12 0.10 0.12 -0.04 7.74 8.05 1bcmB1 ASN 267 HA 0.18 0.17 1.09 -0.75 4.76 5.45 1bcmB1 ASN 267 HB2 -0.32 -0.00 -0.02 -0.04 2.88 2.49 1bcmB1 ASN 267 HB3 -0.18 0.03 0.08 -0.04 2.79 2.68 1bcmB1 GLY 268 H 0.11 0.64 0.39 -0.55 8.43 9.02 1bcmB1 GLY 268 HA2 -0.72 0.37 1.14 -0.51 4.01 4.28 1bcmB1 GLY 268 HA3 -0.67 -0.02 0.37 -0.51 4.01 3.18 1bcmB1 ASP 269 H -1.34 0.67 0.34 -0.55 8.40 7.52 1bcmB1 ASP 269 HA -0.85 0.06 0.71 -0.75 4.63 3.79 1bcmB1 ASP 269 HB2 -0.36 0.02 -0.27 -0.04 2.71 2.06 1bcmB1 ASP 269 HB3 -0.40 -0.03 -0.01 -0.04 2.70 2.21 1bcmB1 GLY 270 H -0.50 0.12 0.16 -0.55 8.43 7.66 1bcmB1 GLY 270 HA2 -0.57 0.29 1.07 -0.51 4.01 4.29 1bcmB1 GLY 270 HA3 -0.34 -0.02 0.31 -0.51 4.01 3.45 1bcmB1 TYR 271 H 0.22 0.67 0.37 -0.55 8.29 8.99 1bcmB1 TYR 271 HA 0.03 0.12 0.90 -0.75 4.56 4.86 1bcmB1 TYR 271 HB2 0.03 -0.02 -0.24 -0.04 3.06 2.80 1bcmB1 TYR 271 HB3 0.08 -0.01 0.03 -0.04 2.98 3.05 1bcmB1 TYR 271 HD2 -0.25 -0.02 -0.11 -0.04 7.15 6.73 1bcmB1 TYR 271 HE2 -0.02 -0.03 -0.12 -0.04 6.85 6.65 1bcmB1 LEU 272 H -0.32 0.18 0.10 -0.55 8.37 7.78 1bcmB1 LEU 272 HA -0.15 0.16 0.82 -0.75 4.35 4.42 1bcmB1 LEU 272 HB2 -0.05 -0.05 0.00 -0.04 1.64 1.50 1bcmB1 LEU 272 HB3 -0.16 -0.04 0.13 -0.04 1.64 1.53 1bcmB1 LEU 272 HG -0.17 0.08 -0.28 -0.04 1.64 1.23 1bcmB1 LEU 272 HD13 -0.13 0.00 -0.07 -0.04 0.93 0.70 1bcmB1 LEU 272 HD23 -0.09 -0.01 -0.04 -0.04 0.89 0.71 1bcmB1 HIS 273 H -0.14 0.60 0.23 -0.55 8.41 8.55 1bcmB1 HIS 273 HA -0.33 0.01 0.51 -0.75 4.63 4.07 1bcmB1 HIS 273 HB2 -0.14 0.18 0.17 -0.04 3.26 3.42 1bcmB1 HIS 273 HB3 -0.02 -0.04 -0.02 -0.04 3.20 3.08 1bcmB1 HIS 273 HD2 0.16 0.29 -0.26 -0.04 6.97 7.11 1bcmB1 HIS 273 HE1 0.44 -0.02 -0.15 -0.04 7.75 7.98 1bcmB1 ASN 274 H 0.09 0.09 0.08 -0.55 8.53 8.25 1bcmB1 ASN 274 HD21 0.09 -0.01 -0.08 -0.04 7.03 7.00 1bcmB1 ASN 274 HD22 0.25 -0.04 -0.06 -0.04 7.74 7.85 1bcmB1 ASN 274 HA -0.12 0.24 0.64 -0.75 4.76 4.76 1bcmB1 ASN 274 HB2 0.36 -0.04 0.13 -0.04 2.88 3.29 1bcmB1 ASN 274 HB3 0.06 0.01 0.13 -0.04 2.79 2.95 1bcmB1 VAL 275 H -0.18 0.36 -0.51 -0.55 8.24 7.36 1bcmB1 VAL 275 HA -0.05 0.24 0.62 -0.75 4.13 4.18 1bcmB1 VAL 275 HB -0.13 -0.11 -0.07 -0.04 2.12 1.76 1bcmB1 VAL 275 HG13 -0.03 0.01 -0.24 -0.04 0.97 0.67 1bcmB1 VAL 275 HG23 0.17 -0.02 -0.21 -0.04 0.95 0.86 1bcmB1 PHE 276 H -0.14 0.47 0.11 -0.55 8.34 8.22 1bcmB1 PHE 276 HA -0.17 0.20 0.69 -0.75 4.62 4.59 1bcmB1 PHE 276 HB2 -0.38 0.04 0.13 -0.04 3.15 2.89 1bcmB1 PHE 276 HB3 -0.08 -0.00 -0.07 -0.04 3.06 2.87 1bcmB1 PHE 276 HD2 -0.72 0.06 -0.18 -0.04 7.28 6.39 1bcmB1 PHE 276 HE2 -0.10 -0.01 -0.16 -0.04 7.38 7.07 1bcmB1 PHE 276 HZ -0.03 0.27 -0.17 -0.04 7.32 7.34 1bcmB1 VAL 277 H 0.06 0.81 0.40 -0.55 8.24 8.96 1bcmB1 VAL 277 HA 0.03 0.32 0.90 -0.75 4.13 4.63 1bcmB1 VAL 277 HB -0.10 0.03 0.03 -0.04 2.12 2.04 1bcmB1 VAL 277 HG13 0.14 -0.03 -0.28 -0.04 0.97 0.76 1bcmB1 VAL 277 HG23 -0.48 0.00 -0.31 -0.04 0.95 0.11 1bcmB1 ARG 278 H 0.05 0.59 0.06 -0.55 8.46 8.61 1bcmB1 ARG 278 HA 0.10 0.22 0.64 -0.75 4.34 4.54 1bcmB1 ARG 278 HB2 0.05 0.08 -0.08 -0.04 1.90 1.91 1bcmB1 ARG 278 HB3 0.02 -0.21 0.15 -0.04 1.80 1.71 1bcmB1 ARG 278 HG2 0.04 0.02 -0.06 -0.04 1.67 1.62 1bcmB1 ARG 278 HG3 0.05 0.16 0.02 -0.04 1.67 1.86 1bcmB1 ARG 278 HD2 0.02 -0.12 0.02 -0.04 3.22 3.09 1bcmB1 ARG 278 HD3 0.03 -0.01 0.02 -0.04 3.22 3.22 1bcmB1 TRP 279 H 0.26 0.75 0.11 -0.55 7.97 8.55 1bcmB1 TRP 279 HE1 0.32 0.06 0.09 -0.04 10.20 10.62 1bcmB1 TRP 279 HA -0.28 -0.01 0.38 -0.75 4.62 3.96 1bcmB1 TRP 279 HB2 -0.04 0.17 0.09 -0.04 3.23 3.40 1bcmB1 TRP 279 HB3 -0.00 -0.10 -0.02 -0.04 3.23 3.06 1bcmB1 TRP 279 HD1 0.14 0.19 0.16 -0.04 7.22 7.68 1bcmB1 TRP 279 HE3 -0.14 0.05 -0.15 -0.04 7.59 7.31 1bcmB1 TRP 279 HZ2 0.31 0.07 -0.01 -0.04 7.44 7.76 1bcmB1 TRP 279 HZ3 0.04 0.02 -0.11 -0.04 7.13 7.04 1bcmB1 TRP 279 HH2 0.21 0.01 -0.22 -0.04 7.19 7.15 1bcmB1 PHE 280 H -1.39 0.17 0.16 -0.55 8.34 6.72 1bcmB1 PHE 280 HA -0.15 0.12 0.44 -0.75 4.62 4.27 1bcmB1 PHE 280 HB2 -0.14 0.15 0.11 -0.04 3.15 3.23 1bcmB1 PHE 280 HB3 -0.10 -0.07 0.11 -0.04 3.06 2.96 1bcmB1 PHE 280 HD2 -0.44 0.07 0.08 -0.04 7.28 6.96 1bcmB1 PHE 280 HE2 -0.35 0.01 -0.01 -0.04 7.38 6.99 1bcmB1 PHE 280 HZ -0.27 0.02 -0.05 -0.04 7.32 6.99 1bcmB1 ASN 281 H 0.34 0.07 -0.43 -0.55 8.53 7.97 1bcmB1 ASN 281 HD21 0.10 -0.06 0.01 -0.04 7.03 7.04 1bcmB1 ASN 281 HD22 0.11 0.18 0.09 -0.04 7.74 8.08 1bcmB1 ASN 281 HA 0.15 0.20 0.56 -0.75 4.76 4.91 1bcmB1 ASN 281 HB2 0.14 0.07 0.11 -0.04 2.88 3.17 1bcmB1 ASN 281 HB3 0.25 0.02 -0.37 -0.04 2.79 2.65 1bcmB1 GLY 282 H 0.11 0.35 -0.82 -0.55 8.43 7.52 1bcmB1 GLY 282 HA2 0.06 0.07 0.23 -0.51 4.01 3.86 1bcmB1 GLY 282 HA3 0.07 0.07 0.27 -0.51 4.01 3.91 1bcmB1 ASP 283 H 0.13 0.35 -0.72 -0.55 8.40 7.60 1bcmB1 ASP 283 HA 0.06 0.02 0.36 -0.75 4.63 4.33 1bcmB1 ASP 283 HB2 0.12 -0.12 0.01 -0.04 2.71 2.67 1bcmB1 ASP 283 HB3 0.05 0.05 -0.09 -0.04 2.70 2.66 1bcmB1 VAL 284 H 0.05 0.11 0.21 -0.55 8.24 8.06 1bcmB1 VAL 284 HA 0.11 0.28 0.91 -0.75 4.13 4.68 1bcmB1 VAL 284 HB 0.01 -0.10 0.20 -0.04 2.12 2.18 1bcmB1 VAL 284 HG13 0.08 0.02 -0.19 -0.04 0.97 0.84 1bcmB1 VAL 284 HG23 0.04 0.04 0.03 -0.04 0.95 1.02 1bcmB1 ILE 285 H 0.11 0.69 0.37 -0.55 8.25 8.87 1bcmB1 ILE 285 HA 0.15 0.17 0.82 -0.75 4.18 4.57 1bcmB1 ILE 285 HB -0.13 0.07 0.13 -0.04 1.89 1.93 1bcmB1 ILE 285 HG12 -0.23 -0.09 -0.05 -0.04 1.49 1.07 1bcmB1 ILE 285 HG13 0.02 0.09 -0.04 -0.04 1.21 1.24 1bcmB1 ILE 285 HG23 -0.03 -0.03 -0.17 -0.04 0.93 0.66 1bcmB1 ILE 285 HD13 -0.29 0.01 -0.31 -0.04 0.88 0.24 1bcmB1 ARG 286 H -0.14 0.18 0.18 -0.55 8.46 8.14 1bcmB1 ARG 286 HA -0.35 0.34 0.90 -0.75 4.34 4.48 1bcmB1 ARG 286 HB2 -0.23 -0.10 0.21 -0.04 1.90 1.73 1bcmB1 ARG 286 HB3 -0.27 0.19 0.10 -0.04 1.80 1.78 1bcmB1 ARG 286 HG2 -0.95 0.03 -0.13 -0.04 1.67 0.58 1bcmB1 ARG 286 HG3 -0.67 -0.08 -0.05 -0.04 1.67 0.84 1bcmB1 ARG 286 HD2 -0.26 -0.09 0.01 -0.04 3.22 2.84 1bcmB1 ARG 286 HD3 -0.35 0.17 0.05 -0.04 3.22 3.05 1bcmB1 PRO 287 HA -0.21 0.20 0.69 -0.51 4.44 4.61 1bcmB1 PRO 287 HB2 0.14 -0.02 -0.07 -0.04 2.28 2.29 1bcmB1 PRO 287 HB3 -0.12 -0.03 -0.01 -0.04 2.02 1.82 1bcmB1 PRO 287 HG2 -0.39 -0.07 0.08 -0.04 2.03 1.61 1bcmB1 PRO 287 HG3 -1.27 0.00 -0.02 -0.04 2.03 0.70 1bcmB1 PRO 287 HD2 -0.36 0.40 0.34 -0.04 3.68 4.02 1bcmB1 PRO 287 HD3 -0.30 0.14 0.06 -0.04 3.65 3.51 1bcmB1 LYS 288 H -0.02 0.61 0.35 -0.55 8.42 8.80 1bcmB1 LYS 288 HA 0.19 0.22 0.98 -0.75 4.32 4.96 1bcmB1 LYS 288 HB2 -0.02 0.19 -0.03 -0.04 1.87 1.97 1bcmB1 LYS 288 HB3 0.32 -0.10 -0.08 -0.04 1.79 1.89 1bcmB1 LYS 288 HG2 -0.27 -0.12 -0.21 -0.04 1.46 0.82 1bcmB1 LYS 288 HG3 -0.04 -0.01 -0.10 -0.04 1.46 1.27 1bcmB1 LYS 288 HD2 -0.13 0.04 -0.17 -0.04 1.69 1.39 1bcmB1 LYS 288 HD3 -0.21 -0.02 -0.23 -0.04 1.68 1.17 1bcmB1 LYS 288 HE2 -0.20 -0.16 -0.01 -0.04 2.99 2.58 1bcmB1 LYS 288 HE3 -0.14 -0.04 -0.03 -0.04 2.99 2.74 1bcmB1 THR 289 H 0.38 0.58 0.36 -0.55 8.28 9.05 1bcmB1 THR 289 HA 0.31 0.33 1.13 -0.75 4.39 5.41 1bcmB1 THR 289 HB 0.21 -0.03 0.00 -0.04 4.32 4.46 1bcmB1 THR 289 HG23 -0.23 0.01 -0.23 -0.04 1.22 0.72 1bcmB1 TRP 290 H 0.08 0.49 0.32 -0.55 7.97 8.31 1bcmB1 TRP 290 HE1 -2.46 0.02 -0.14 -0.04 10.20 7.58 1bcmB1 TRP 290 HA -0.66 0.16 1.02 -0.75 4.62 4.39 1bcmB1 TRP 290 HB2 -0.82 -0.05 -0.06 -0.04 3.23 2.27 1bcmB1 TRP 290 HB3 -0.31 0.02 0.01 -0.04 3.23 2.90 1bcmB1 TRP 290 HD1 -0.80 -0.00 -0.33 -0.04 7.22 6.05 1bcmB1 TRP 290 HE3 -2.54 -0.02 -0.13 -0.04 7.59 4.86 1bcmB1 TRP 290 HZ2 -0.51 0.05 -0.12 -0.04 7.44 6.82 1bcmB1 TRP 290 HZ3 -0.99 -0.05 -0.10 -0.04 7.13 5.95 1bcmB1 TRP 290 HH2 -0.21 0.00 -0.15 -0.04 7.19 6.80 1bcmB1 PHE 291 H -0.96 0.69 0.36 -0.55 8.34 7.88 1bcmB1 PHE 291 HA -0.09 0.33 1.12 -0.75 4.62 5.23 1bcmB1 PHE 291 HB2 -0.47 0.02 0.12 -0.04 3.15 2.77 1bcmB1 PHE 291 HB3 -0.26 0.03 -0.03 -0.04 3.06 2.76 1bcmB1 PHE 291 HD2 -0.11 0.08 -0.07 -0.04 7.28 7.14 1bcmB1 PHE 291 HE2 -0.30 0.00 -0.13 -0.04 7.38 6.91 1bcmB1 PHE 291 HZ -0.21 0.00 -0.12 -0.04 7.32 6.95 1bcmB1 TRP 292 H 0.26 0.54 0.31 -0.55 7.97 8.53 1bcmB1 TRP 292 HE1 0.30 0.02 -0.15 -0.04 10.20 10.33 1bcmB1 TRP 292 HA -0.05 0.21 0.83 -0.75 4.62 4.86 1bcmB1 TRP 292 HB2 0.09 -0.04 0.05 -0.04 3.23 3.30 1bcmB1 TRP 292 HB3 0.06 0.03 -0.10 -0.04 3.23 3.18 1bcmB1 TRP 292 HD1 0.17 0.00 -0.42 -0.04 7.22 6.93 1bcmB1 TRP 292 HE3 0.08 0.01 -0.41 -0.04 7.59 7.23 1bcmB1 TRP 292 HZ2 0.06 -0.01 -0.13 -0.04 7.44 7.32 1bcmB1 TRP 292 HZ3 0.11 0.03 -0.16 -0.04 7.13 7.07 1bcmB1 TRP 292 HH2 0.06 -0.02 -0.15 -0.04 7.19 7.04 1bcmB1 GLN 293 H 0.12 0.79 0.30 -0.55 8.47 9.13 1bcmB1 GLN 293 HE21 -0.02 0.45 0.19 -0.04 6.97 7.55 1bcmB1 GLN 293 HE22 -0.10 0.46 0.00 -0.04 7.69 8.01 1bcmB1 GLN 293 HA -0.03 0.18 1.06 -0.75 4.36 4.81 1bcmB1 GLN 293 HB2 -0.16 -0.05 -0.21 -0.04 2.15 1.69 1bcmB1 GLN 293 HB3 -0.15 -0.03 -0.01 -0.04 2.02 1.79 1bcmB1 GLN 293 HG2 -0.19 0.01 -0.52 -0.04 2.40 1.66 1bcmB1 GLN 293 HG3 -0.16 0.07 -0.47 -0.04 2.39 1.79 1bcmB1 ASP 294 H -0.13 0.62 0.15 -0.55 8.40 8.50 1bcmB1 ASP 294 HA -0.07 0.12 0.58 -0.75 4.63 4.51 1bcmB1 ASP 294 HB2 -0.13 0.15 0.14 -0.04 2.71 2.83 1bcmB1 ASP 294 HB3 -0.14 -0.11 0.23 -0.04 2.70 2.64 1bcmB1 VAL 295 H -0.27 0.53 0.43 -0.55 8.24 8.37 1bcmB1 VAL 295 HA -0.37 0.10 0.25 -0.75 4.13 3.35 1bcmB1 VAL 295 HB -0.66 0.01 0.10 -0.04 2.12 1.52 1bcmB1 VAL 295 HG13 -0.78 0.03 -0.13 -0.04 0.97 0.04 1bcmB1 VAL 295 HG23 -1.33 0.01 -0.07 -0.04 0.95 -0.48 1bcmB1 LYS 296 H -0.17 0.06 -0.15 -0.55 8.42 7.61 1bcmB1 LYS 296 HA -0.15 0.15 0.34 -0.75 4.32 3.91 1bcmB1 LYS 296 HB2 -0.13 0.04 -0.12 -0.04 1.87 1.62 1bcmB1 LYS 296 HB3 -0.07 -0.14 -0.04 -0.04 1.79 1.50 1bcmB1 LYS 296 HG2 -0.07 0.01 -0.32 -0.04 1.46 1.04 1bcmB1 LYS 296 HG3 -0.07 0.02 -0.06 -0.04 1.46 1.31 1bcmB1 LYS 296 HD2 -0.07 0.02 -0.49 -0.04 1.69 1.11 1bcmB1 LYS 296 HD3 -0.05 -0.10 -0.17 -0.04 1.68 1.31 1bcmB1 LYS 296 HE2 -0.03 0.04 0.04 -0.04 2.99 3.00 1bcmB1 LYS 296 HE3 -0.03 -0.05 -0.04 -0.04 2.99 2.83 1bcmB1 THR 297 H -0.09 -0.01 -0.10 -0.55 8.28 7.53 1bcmB1 THR 297 HA -0.14 0.17 0.67 -0.75 4.39 4.34 1bcmB1 THR 297 HB 0.01 0.07 0.06 -0.04 4.32 4.42 1bcmB1 THR 297 HG23 0.05 -0.01 -0.11 -0.04 1.22 1.12 1bcmB1 ARG 298 H -0.27 0.51 -0.13 -0.55 8.46 8.02 1bcmB1 ARG 298 HA -0.35 0.09 0.18 -0.75 4.34 3.50 1bcmB1 ARG 298 HB2 -1.56 0.22 0.13 -0.04 1.90 0.65 1bcmB1 ARG 298 HB3 -0.96 0.03 0.19 -0.04 1.80 1.03 1bcmB1 ARG 298 HG2 -0.37 0.06 -0.31 -0.04 1.67 1.01 1bcmB1 ARG 298 HG3 -0.37 -0.13 -0.06 -0.04 1.67 1.08 1bcmB1 ARG 298 HD2 -0.15 0.04 -0.01 -0.04 3.22 3.06 1bcmB1 ARG 298 HD3 -0.27 0.04 -0.04 -0.04 3.22 2.90 1bcmB1 LYS 299 H -0.27 -0.03 -0.31 -0.55 8.42 7.25 1bcmB1 LYS 299 HA 0.01 0.10 0.41 -0.75 4.32 4.08 1bcmB1 LYS 299 HB2 -0.11 0.07 -0.09 -0.04 1.87 1.70 1bcmB1 LYS 299 HB3 -0.33 -0.12 0.05 -0.04 1.79 1.35 1bcmB1 LYS 299 HG2 -0.46 -0.03 -0.47 -0.04 1.46 0.45 1bcmB1 LYS 299 HG3 -0.14 0.07 -0.13 -0.04 1.46 1.22 1bcmB1 LYS 299 HD2 -0.20 -0.02 -0.12 -0.04 1.69 1.30 1bcmB1 LYS 299 HD3 -1.33 -0.06 -0.08 -0.04 1.68 0.18 1bcmB1 LYS 299 HE2 -0.49 0.02 -0.10 -0.04 2.99 2.37 1bcmB1 LYS 299 HE3 -0.13 0.08 -0.07 -0.04 2.99 2.83 1bcmB1 ILE 300 H 0.02 0.16 0.17 -0.55 8.25 8.05 1bcmB1 ILE 300 HA -0.05 0.07 0.65 -0.75 4.18 4.10 1bcmB1 ILE 300 HB -0.09 0.02 0.15 -0.04 1.89 1.93 1bcmB1 ILE 300 HG12 -0.71 -0.04 -0.03 -0.04 1.49 0.67 1bcmB1 ILE 300 HG13 -0.31 -0.02 -0.05 -0.04 1.21 0.79 1bcmB1 ILE 300 HG23 0.29 -0.00 -0.17 -0.04 0.93 1.01 1bcmB1 ILE 300 HD13 -0.62 0.02 -0.07 -0.04 0.88 0.16 1bcmB1 LEU 301 H 0.11 0.57 0.42 -0.55 8.37 8.92 1bcmB1 LEU 301 HA 0.05 0.19 0.72 -0.75 4.35 4.55 1bcmB1 LEU 301 HB2 0.10 -0.03 -0.02 -0.04 1.64 1.66 1bcmB1 LEU 301 HB3 0.05 0.04 0.02 -0.04 1.64 1.71 1bcmB1 LEU 301 HG -0.20 0.05 -0.04 -0.04 1.64 1.41 1bcmB1 LEU 301 HD13 -0.09 -0.02 -0.10 -0.04 0.93 0.67 1bcmB1 LEU 301 HD23 -0.92 0.01 -0.10 -0.04 0.89 -0.17 1bcmB1 GLY 302 H 0.38 0.21 0.24 -0.55 8.43 8.72 1bcmB1 GLY 302 HA2 -0.04 0.12 0.40 -0.51 4.01 3.98 1bcmB1 GLY 302 HA3 0.15 0.09 0.38 -0.51 4.01 4.12 1bcmB1 TRP 303 H -0.40 0.37 0.28 -0.55 7.97 7.67 1bcmB1 TRP 303 HE1 0.05 -0.00 -0.12 -0.04 10.20 10.08 1bcmB1 TRP 303 HA -0.13 0.47 0.77 -0.75 4.62 4.98 1bcmB1 TRP 303 HB2 -0.75 -0.06 0.00 -0.04 3.23 2.39 1bcmB1 TRP 303 HB3 -0.34 0.06 -0.14 -0.04 3.23 2.77 1bcmB1 TRP 303 HD1 -0.02 -0.07 -0.32 -0.04 7.22 6.77 1bcmB1 TRP 303 HE3 0.17 -0.05 -0.45 -0.04 7.59 7.21 1bcmB1 TRP 303 HZ2 0.04 -0.01 -0.03 -0.04 7.44 7.40 1bcmB1 TRP 303 HZ3 0.07 0.11 -0.23 -0.04 7.13 7.04 1bcmB1 TRP 303 HH2 0.04 0.07 -0.06 -0.04 7.19 7.21 1bcmB1 ARG 304 H 0.12 0.34 0.30 -0.55 8.46 8.67 1bcmB1 ARG 304 HA 0.12 0.11 0.71 -0.75 4.34 4.52 1bcmB1 ARG 304 HB2 0.19 0.04 0.17 -0.04 1.90 2.26 1bcmB1 ARG 304 HB3 0.21 -0.02 0.05 -0.04 1.80 2.00 1bcmB1 ARG 304 HG2 0.05 0.11 -0.30 -0.04 1.67 1.50 1bcmB1 ARG 304 HG3 0.14 -0.10 -0.05 -0.04 1.67 1.62 1bcmB1 ARG 304 HD2 0.13 -0.06 0.05 -0.04 3.22 3.29 1bcmB1 ARG 304 HD3 0.03 0.04 0.21 -0.04 3.22 3.46 1bcmB1 CYS 305 H 0.34 0.17 0.18 -0.55 8.50 8.64 1bcmB1 CYS 305 HA 0.35 0.32 1.03 -0.75 4.58 5.52 1bcmB1 CYS 305 HB2 0.45 -0.04 0.02 -0.04 2.97 3.35 1bcmB1 CYS 305 HB3 0.59 -0.03 0.02 -0.04 2.97 3.51 1bcmB1 ASP 306 H 0.18 0.72 0.42 -0.55 8.40 9.16 1bcmB1 ASP 306 HA 0.05 0.09 0.67 -0.75 4.63 4.68 1bcmB1 ASP 306 HB2 0.22 -0.01 -0.35 -0.04 2.71 2.52 1bcmB1 ASP 306 HB3 0.03 0.15 -0.01 -0.04 2.70 2.83 1bcmB1 VAL 307 H -0.50 0.12 0.18 -0.55 8.24 7.49 1bcmB1 VAL 307 HA -0.79 0.09 0.43 -0.75 4.13 3.11 1bcmB1 VAL 307 HB -0.32 -0.04 0.08 -0.04 2.12 1.80 1bcmB1 VAL 307 HG13 -0.29 0.02 -0.03 -0.04 0.97 0.63 1bcmB1 VAL 307 HG23 -0.98 -0.00 0.12 -0.04 0.95 0.05 1bcmB1 SER 308 H -0.23 -0.03 -0.15 -0.55 8.46 7.51 1bcmB1 SER 308 HA -0.25 0.31 0.81 -0.75 4.49 4.60 1bcmB1 SER 308 HB2 -0.23 -0.06 0.16 -0.04 3.95 3.77 1bcmB1 SER 308 HB3 -0.19 0.06 -0.08 -0.04 3.93 3.68 1bcmB1 GLU 309 H -0.39 0.24 0.06 -0.55 8.60 7.96 1bcmB1 GLU 309 HA -1.36 0.13 0.81 -0.75 4.29 3.12 1bcmB1 GLU 309 HB2 -0.63 0.04 0.02 -0.04 2.09 1.48 1bcmB1 GLU 309 HB3 -1.64 -0.05 -0.19 -0.04 1.99 0.06 1bcmB1 GLU 309 HG2 -1.17 -0.02 -0.09 -0.04 2.34 1.03 1bcmB1 GLU 309 HG3 -1.08 0.05 -0.22 -0.04 2.34 1.05 1bcmB1 ASN 310 H -0.02 0.22 0.12 -0.55 8.53 8.30 1bcmB1 ASN 310 HD21 0.07 0.03 -0.04 -0.04 7.03 7.05 1bcmB1 ASN 310 HD22 0.01 0.03 0.00 -0.04 7.74 7.74 1bcmB1 ASN 310 HA -0.06 0.49 0.70 -0.75 4.76 5.14 1bcmB1 ASN 310 HB2 -0.02 -0.02 0.18 -0.04 2.88 2.98 1bcmB1 ASN 310 HB3 -0.09 0.14 -0.19 -0.04 2.79 2.60 1bcmB1 ILE 311 H 0.02 0.71 0.32 -0.55 8.25 8.75 1bcmB1 ILE 311 HA -0.01 0.03 0.37 -0.75 4.18 3.83 1bcmB1 ILE 311 HB -0.00 0.17 -0.08 -0.04 1.89 1.94 1bcmB1 ILE 311 HG12 -0.02 -0.08 -0.02 -0.04 1.49 1.33 1bcmB1 ILE 311 HG13 -0.02 -0.00 0.01 -0.04 1.21 1.16 1bcmB1 ILE 311 HG23 0.01 -0.00 -0.04 -0.04 0.93 0.85 1bcmB1 ILE 311 HD13 -0.04 0.01 -0.09 -0.04 0.88 0.72 1bcmB1 ASP 312 H 0.08 0.08 -0.51 -0.55 8.40 7.50 1bcmB1 ASP 312 HA 0.09 0.10 0.26 -0.75 4.63 4.33 1bcmB1 ASP 312 HB2 0.15 -0.04 0.03 -0.04 2.71 2.81 1bcmB1 ASP 312 HB3 0.19 0.04 -0.07 -0.04 2.70 2.82 1bcmB1 SER 313 H 0.18 0.28 -0.11 -0.55 8.46 8.26 1bcmB1 SER 313 HA 0.19 0.04 0.37 -0.75 4.49 4.34 1bcmB1 SER 313 HB2 0.32 0.06 0.02 -0.04 3.95 4.31 1bcmB1 SER 313 HB3 0.29 0.06 0.04 -0.04 3.93 4.28 1bcmB1 ILE 314 H -0.04 0.25 -0.39 -0.55 8.25 7.51 1bcmB1 ILE 314 HA -0.34 0.04 0.38 -0.75 4.18 3.51 1bcmB1 ILE 314 HB -0.07 0.18 0.13 -0.04 1.89 2.09 1bcmB1 ILE 314 HG12 -2.62 -0.03 -0.11 -0.04 1.49 -1.32 1bcmB1 ILE 314 HG13 -0.64 0.02 -0.08 -0.04 1.21 0.47 1bcmB1 ILE 314 HG23 0.21 -0.00 -0.19 -0.04 0.93 0.92 1bcmB1 ILE 314 HD13 -0.66 -0.00 -0.18 -0.04 0.88 -0.01 1bcmB1 ARG 315 H 0.15 0.58 0.02 -0.55 8.46 8.66 1bcmB1 ARG 315 HA 0.52 0.02 0.28 -0.75 4.34 4.40 1bcmB1 ARG 315 HB2 0.12 -0.08 0.08 -0.04 1.90 1.98 1bcmB1 ARG 315 HB3 0.13 0.05 0.14 -0.04 1.80 2.07 1bcmB1 ARG 315 HG2 0.18 0.08 -0.10 -0.04 1.67 1.79 1bcmB1 ARG 315 HG3 0.13 -0.09 0.05 -0.04 1.67 1.71 1bcmB1 ARG 315 HD2 0.04 -0.17 -0.05 -0.04 3.22 3.01 1bcmB1 ARG 315 HD3 0.04 -0.00 -0.07 -0.04 3.22 3.15 1bcmB1 LEU 316 H 0.18 0.56 -0.24 -0.55 8.37 8.33 1bcmB1 LEU 316 HA 0.13 0.14 0.59 -0.75 4.35 4.46 1bcmB1 LEU 316 HB2 0.14 0.00 0.08 -0.04 1.64 1.82 1bcmB1 LEU 316 HB3 0.09 -0.05 0.03 -0.04 1.64 1.67 1bcmB1 LEU 316 HG 0.09 0.06 0.01 -0.04 1.64 1.76 1bcmB1 LEU 316 HD13 0.10 -0.04 -0.03 -0.04 0.93 0.91 1bcmB1 LEU 316 HD23 0.02 0.01 0.01 -0.04 0.89 0.89 1bcmB1 SER 317 H 0.27 0.55 -0.14 -0.55 8.46 8.59 1bcmB1 SER 317 HA 0.16 0.04 0.31 -0.75 4.49 4.25 1bcmB1 SER 317 HB2 0.54 -0.09 -0.19 -0.04 3.95 4.17 1bcmB1 SER 317 HB3 0.27 -0.03 -0.07 -0.04 3.93 4.05 1bcmB1 PHE 318 H 0.61 0.64 -0.30 -0.55 8.34 8.74 1bcmB1 PHE 318 HA -0.52 -0.02 0.23 -0.75 4.62 3.55 1bcmB1 PHE 318 HB2 -0.15 -0.03 -0.03 -0.04 3.15 2.90 1bcmB1 PHE 318 HB3 -0.04 0.15 -0.00 -0.04 3.06 3.13 1bcmB1 PHE 318 HD2 -0.75 0.01 -0.15 -0.04 7.28 6.35 1bcmB1 PHE 318 HE2 -0.25 0.03 -0.13 -0.04 7.38 6.99 1bcmB1 PHE 318 HZ -0.02 0.08 -0.11 -0.04 7.32 7.23 1bcmB1 MET 319 H 0.16 0.32 -0.38 -0.55 8.47 8.02 1bcmB1 MET 319 HA -0.14 0.03 0.38 -0.75 4.52 4.03 1bcmB1 MET 319 HB2 0.07 0.06 0.09 -0.04 2.15 2.32 1bcmB1 MET 319 HB3 0.05 0.09 0.16 -0.04 2.03 2.30 1bcmB1 MET 319 HG2 -0.05 -0.02 -0.33 -0.04 2.63 2.19 1bcmB1 MET 319 HG3 -0.04 -0.03 0.01 -0.04 2.56 2.46 1bcmB1 MET 319 HE3 0.00 -0.02 -0.06 -0.04 2.10 1.99 1bcmB1 ASP 320 H -0.02 0.47 -0.26 -0.55 8.40 8.05 1bcmB1 ASP 320 HA -0.10 0.01 0.40 -0.75 4.63 4.18 1bcmB1 ASP 320 HB2 -0.07 0.10 0.22 -0.04 2.71 2.92 1bcmB1 ASP 320 HB3 -0.15 -0.01 0.09 -0.04 2.70 2.58 1bcmB1 VAL 321 H -0.12 0.49 -0.15 -0.55 8.24 7.92 1bcmB1 VAL 321 HA 0.00 0.10 0.31 -0.75 4.13 3.79 1bcmB1 VAL 321 HB -0.43 0.10 0.09 -0.04 2.12 1.84 1bcmB1 VAL 321 HG13 -0.06 -0.00 -0.19 -0.04 0.97 0.69 1bcmB1 VAL 321 HG23 0.04 0.04 -0.19 -0.04 0.95 0.80 1bcmB1 VAL 322 H -0.45 0.53 -0.13 -0.55 8.24 7.65 1bcmB1 VAL 322 HA -0.22 0.14 0.26 -0.75 4.13 3.56 1bcmB1 VAL 322 HB -0.25 -0.03 -0.09 -0.04 2.12 1.71 1bcmB1 VAL 322 HG13 -0.75 0.04 -0.07 -0.04 0.97 0.15 1bcmB1 VAL 322 HG23 -0.29 0.02 -0.08 -0.04 0.95 0.57 1bcmB1 THR 323 H -0.18 0.54 -0.22 -0.55 8.28 7.87 1bcmB1 THR 323 HA -0.12 0.00 0.42 -0.75 4.39 3.95 1bcmB1 THR 323 HB -0.12 0.09 0.13 -0.04 4.32 4.37 1bcmB1 THR 323 HG23 -0.09 -0.03 -0.07 -0.04 1.22 0.99 1bcmB1 ARG 324 H -0.19 0.42 -0.27 -0.55 8.46 7.87 1bcmB1 ARG 324 HA -0.26 0.05 0.55 -0.75 4.34 3.94 1bcmB1 ARG 324 HB2 -0.29 -0.01 0.11 -0.04 1.90 1.67 1bcmB1 ARG 324 HB3 -0.55 0.08 0.18 -0.04 1.80 1.47 1bcmB1 ARG 324 HG2 -1.28 -0.00 -0.12 -0.04 1.67 0.22 1bcmB1 ARG 324 HG3 -0.40 -0.05 0.04 -0.04 1.67 1.22 1bcmB1 ARG 324 HD2 -0.33 0.05 0.01 -0.04 3.22 2.91 1bcmB1 ARG 324 HD3 -0.26 -0.06 -0.01 -0.04 3.22 2.85 1bcmB1 TYR 325 H -0.11 0.59 0.09 -0.55 8.29 8.32 1bcmB1 TYR 325 HA 0.04 0.19 0.89 -0.75 4.56 4.92 1bcmB1 TYR 325 HB2 -0.09 0.08 0.03 -0.04 3.06 3.04 1bcmB1 TYR 325 HB3 -0.05 -0.05 0.07 -0.04 2.98 2.91 1bcmB1 TYR 325 HD2 -0.31 0.07 0.00 -0.04 7.15 6.88 1bcmB1 TYR 325 HE2 -0.07 0.03 -0.01 -0.04 6.85 6.75 1bcmB1 GLY 326 H -0.06 0.37 -0.11 -0.55 8.43 8.08 1bcmB1 GLY 326 HA2 -0.08 0.07 0.39 -0.51 4.01 3.88 1bcmB1 GLY 326 HA3 -0.02 -0.02 0.26 -0.51 4.01 3.73 1bcmB1 ILE 327 H -0.12 0.76 0.29 -0.55 8.25 8.63 1bcmB1 ILE 327 HA -0.54 0.17 0.83 -0.75 4.18 3.89 1bcmB1 ILE 327 HB -0.11 -0.05 0.20 -0.04 1.89 1.90 1bcmB1 ILE 327 HG12 -0.11 -0.02 -0.08 -0.04 1.49 1.24 1bcmB1 ILE 327 HG13 -0.18 -0.08 -0.24 -0.04 1.21 0.67 1bcmB1 ILE 327 HG23 -0.12 0.08 -0.07 -0.04 0.93 0.78 1bcmB1 ILE 327 HD13 -0.04 0.00 -0.04 -0.04 0.88 0.75 1bcmB1 PRO 328 HA -0.08 0.24 0.58 -0.51 4.44 4.67 1bcmB1 PRO 328 HB2 0.01 -0.11 -0.12 -0.04 2.28 2.02 1bcmB1 PRO 328 HB3 -0.06 0.04 -0.12 -0.04 2.02 1.84 1bcmB1 PRO 328 HG2 -0.14 -0.04 -0.25 -0.04 2.03 1.56 1bcmB1 PRO 328 HG3 -0.09 0.25 -0.23 -0.04 2.03 1.92 1bcmB1 PRO 328 HD2 -1.42 0.05 0.17 -0.04 3.68 2.43 1bcmB1 PRO 328 HD3 -0.43 0.23 -0.02 -0.04 3.65 3.39 1bcmB1 GLU 329 H -0.00 0.23 0.17 -0.55 8.60 8.45 1bcmB1 GLU 329 HA 0.02 0.11 0.38 -0.75 4.29 4.04 1bcmB1 GLU 329 HB2 0.01 0.07 0.18 -0.04 2.09 2.32 1bcmB1 GLU 329 HB3 0.05 -0.09 0.14 -0.04 1.99 2.05 1bcmB1 GLU 329 HG2 0.04 -0.03 -0.06 -0.04 2.34 2.25 1bcmB1 GLU 329 HG3 0.02 0.03 0.05 -0.04 2.34 2.40 1bcmB1 ASP 330 H 0.12 0.06 -0.06 -0.55 8.40 7.97 1bcmB1 ASP 330 HA 0.13 0.19 0.79 -0.75 4.63 4.99 1bcmB1 ASP 330 HB2 0.16 -0.01 0.01 -0.04 2.71 2.83 1bcmB1 ASP 330 HB3 0.23 -0.06 0.17 -0.04 2.70 3.00 1bcmB1 PHE 331 H 0.19 0.37 0.02 -0.55 8.34 8.36 1bcmB1 PHE 331 HA 0.12 0.22 0.86 -0.75 4.62 5.06 1bcmB1 PHE 331 HB2 0.03 0.20 -0.11 -0.04 3.15 3.22 1bcmB1 PHE 331 HB3 -0.00 0.02 0.03 -0.04 3.06 3.07 1bcmB1 PHE 331 HD2 0.07 0.05 -0.02 -0.04 7.28 7.34 1bcmB1 PHE 331 HE2 0.04 0.02 -0.08 -0.04 7.38 7.31 1bcmB1 PHE 331 HZ -0.13 -0.10 -0.10 -0.04 7.32 6.94 1bcmB1 HIS 332 H 0.26 0.79 0.44 -0.55 8.41 9.35 1bcmB1 HIS 332 HA -0.06 0.22 1.06 -0.75 4.63 5.10 1bcmB1 HIS 332 HB2 0.15 -0.02 0.15 -0.04 3.26 3.50 1bcmB1 HIS 332 HB3 0.13 -0.06 -0.04 -0.04 3.20 3.18 1bcmB1 HIS 332 HD2 0.34 0.19 -0.26 -0.04 6.97 7.20 1bcmB1 HIS 332 HE1 0.04 -0.01 -0.09 -0.04 7.75 7.65 1bcmB1 ILE 333 H -0.14 0.76 0.30 -0.55 8.25 8.62 1bcmB1 ILE 333 HA 0.08 0.24 0.94 -0.75 4.18 4.69 1bcmB1 ILE 333 HB -0.26 -0.03 -0.07 -0.04 1.89 1.49 1bcmB1 ILE 333 HG12 -0.53 0.02 -0.14 -0.04 1.49 0.81 1bcmB1 ILE 333 HG13 -0.78 0.00 -0.49 -0.04 1.21 -0.10 1bcmB1 ILE 333 HG23 0.05 -0.03 -0.30 -0.04 0.93 0.61 1bcmB1 ILE 333 HD13 -0.52 -0.00 -0.17 -0.04 0.88 0.14 1bcmB1 THR 334 H 0.37 0.61 0.39 -0.55 8.28 9.10 1bcmB1 THR 334 HA 0.16 0.23 1.10 -0.75 4.39 5.13 1bcmB1 THR 334 HB 0.50 -0.01 0.16 -0.04 4.32 4.93 1bcmB1 THR 334 HG23 0.28 0.01 -0.08 -0.04 1.22 1.39 1bcmB1 ILE 335 H -0.01 0.71 0.22 -0.55 8.25 8.62 1bcmB1 ILE 335 HA 0.21 0.21 0.82 -0.75 4.18 4.66 1bcmB1 ILE 335 HB -0.12 0.02 0.14 -0.04 1.89 1.89 1bcmB1 ILE 335 HG12 0.42 0.03 -0.00 -0.04 1.49 1.90 1bcmB1 ILE 335 HG13 0.24 -0.01 -0.45 -0.04 1.21 0.94 1bcmB1 ILE 335 HG23 0.45 -0.02 -0.12 -0.04 0.93 1.20 1bcmB1 ILE 335 HD13 0.23 -0.00 -0.11 -0.04 0.88 0.95 1bcmB1 ASP 336 H 0.16 0.21 -0.04 -0.55 8.40 8.18 1bcmB1 ASP 336 HA 0.23 0.07 0.07 -0.75 4.63 4.24 1bcmB1 ASP 336 HB2 0.14 0.05 -0.14 -0.04 2.71 2.73 1bcmB1 ASP 336 HB3 0.12 0.04 0.12 -0.04 2.70 2.94 1bcmB1 ASN 337 H 0.31 0.56 0.20 -0.55 8.53 9.06 1bcmB1 ASN 337 HD21 0.04 0.04 -0.06 -0.04 7.03 7.01 1bcmB1 ASN 337 HD22 0.01 0.07 0.04 -0.04 7.74 7.82 1bcmB1 ASN 337 HA 0.20 -0.03 0.87 -0.75 4.76 5.04 1bcmB1 ASN 337 HB2 0.36 0.07 -0.15 -0.04 2.88 3.12 1bcmB1 ASN 337 HB3 0.27 0.12 0.16 -0.04 2.79 3.30 1bcmB1 THR 338 H 0.15 0.09 -0.05 -0.55 8.28 7.92 1bcmB1 THR 338 HA 0.10 0.24 0.74 -0.75 4.39 4.72 1bcmB1 THR 338 HB 0.08 0.08 0.08 -0.04 4.32 4.52 1bcmB1 THR 338 HG23 0.13 0.02 0.13 -0.04 1.22 1.47 1bcmB1 ARG 339 H 0.10 0.00 -0.02 -0.55 8.46 7.99 1bcmB1 ARG 339 HA 0.06 0.30 0.80 -0.75 4.34 4.74 1bcmB1 ARG 339 HB2 0.07 -0.07 0.10 -0.04 1.90 1.96 1bcmB1 ARG 339 HB3 0.06 0.09 0.20 -0.04 1.80 2.10 1bcmB1 ARG 339 HG2 0.05 0.10 -0.02 -0.04 1.67 1.76 1bcmB1 ARG 339 HG3 0.07 -0.11 -0.03 -0.04 1.67 1.55 1bcmB1 ARG 339 HD2 0.05 0.02 0.01 -0.04 3.22 3.25 1bcmB1 ARG 339 HD3 0.05 -0.02 0.03 -0.04 3.22 3.24 1bcmB1 GLY 340 H 0.08 0.18 -0.78 -0.55 8.43 7.36 1bcmB1 GLY 340 HA2 0.07 0.10 0.20 -0.51 4.01 3.86 1bcmB1 GLY 340 HA3 0.05 0.18 0.35 -0.51 4.01 4.08 1bcmB1 ALA 341 H 0.11 -0.05 -0.76 -0.55 8.40 7.15 1bcmB1 ALA 341 HA 0.13 0.14 0.29 -0.75 4.34 4.14 1bcmB1 ALA 341 HB3 0.15 0.03 0.10 -0.04 1.41 1.64 1bcmB1 ALA 342 H 0.24 0.17 -0.04 -0.55 8.40 8.22 1bcmB1 ALA 342 HA 0.54 0.06 0.37 -0.75 4.34 4.55 1bcmB1 ALA 342 HB3 0.37 0.02 -0.02 -0.04 1.41 1.74 1bcmB1 ASN 343 H 0.15 0.46 -0.86 -0.55 8.53 7.74 1bcmB1 ASN 343 HD21 0.02 -0.05 0.04 -0.04 7.03 7.00 1bcmB1 ASN 343 HD22 0.03 0.08 0.09 -0.04 7.74 7.90 1bcmB1 ASN 343 HA 0.06 0.03 0.24 -0.75 4.76 4.33 1bcmB1 ASN 343 HB2 0.06 0.23 0.16 -0.04 2.88 3.29 1bcmB1 ASN 343 HB3 0.02 -0.01 -0.09 -0.04 2.79 2.67 1bcmB1 LYS 344 H 0.04 0.22 -0.09 -0.55 8.42 8.04 1bcmB1 LYS 344 HA -0.07 0.14 0.50 -0.75 4.32 4.14 1bcmB1 LYS 344 HB2 -0.21 -0.03 0.08 -0.04 1.87 1.66 1bcmB1 LYS 344 HB3 -0.24 0.04 0.03 -0.04 1.79 1.57 1bcmB1 LYS 344 HG2 -0.09 0.03 0.02 -0.04 1.46 1.38 1bcmB1 LYS 344 HG3 -0.05 -0.02 0.02 -0.04 1.46 1.37 1bcmB1 LYS 344 HD2 -0.10 0.01 0.02 -0.04 1.69 1.58 1bcmB1 LYS 344 HD3 -0.14 -0.01 0.02 -0.04 1.68 1.51 1bcmB1 LYS 344 HE2 -0.06 0.01 0.01 -0.04 2.99 2.91 1bcmB1 LYS 344 HE3 -0.06 0.00 0.01 -0.04 2.99 2.90 1bcmB1 TRP 345 H 0.13 0.09 -0.29 -0.55 7.97 7.36 1bcmB1 TRP 345 HE1 0.19 0.04 -0.10 -0.04 10.20 10.28 1bcmB1 TRP 345 HA -0.06 -0.06 0.00 -0.75 4.62 3.76 1bcmB1 TRP 345 HB2 -0.04 0.11 0.03 -0.04 3.23 3.29 1bcmB1 TRP 345 HB3 -0.39 -0.02 -0.15 -0.04 3.23 2.62 1bcmB1 TRP 345 HD1 0.23 0.04 -0.05 -0.04 7.22 7.40 1bcmB1 TRP 345 HE3 -0.11 0.06 -0.09 -0.04 7.59 7.42 1bcmB1 TRP 345 HZ2 0.14 0.00 -0.14 -0.04 7.44 7.40 1bcmB1 TRP 345 HZ3 0.10 0.01 -0.03 -0.04 7.13 7.16 1bcmB1 TRP 345 HH2 0.14 0.01 -0.45 -0.04 7.19 6.85 1bcmB1 LEU 346 H 0.15 0.47 -0.37 -0.55 8.37 8.07 1bcmB1 LEU 346 HA 0.03 -0.02 0.36 -0.75 4.35 3.97 1bcmB1 LEU 346 HB2 0.05 0.14 0.05 -0.04 1.64 1.83 1bcmB1 LEU 346 HB3 0.02 -0.05 0.16 -0.04 1.64 1.72 1bcmB1 LEU 346 HG 0.14 -0.07 -0.08 -0.04 1.64 1.59 1bcmB1 LEU 346 HD13 0.24 0.00 -0.11 -0.04 0.93 1.01 1bcmB1 LEU 346 HD23 0.22 -0.02 -0.06 -0.04 0.89 1.00 1bcmB1 THR 347 H -0.00 0.44 -0.72 -0.55 8.28 7.45 1bcmB1 THR 347 HA -0.03 0.10 0.90 -0.75 4.39 4.61 1bcmB1 THR 347 HB -0.06 0.14 0.12 -0.04 4.32 4.49 1bcmB1 THR 347 HG23 -0.04 0.04 0.09 -0.04 1.22 1.26 1bcmB1 GLY 348 H -0.03 0.15 0.18 -0.55 8.43 8.19 1bcmB1 GLY 348 HA2 -0.01 -0.03 0.91 -0.51 4.01 4.36 1bcmB1 GLY 348 HA3 -0.02 0.09 0.39 -0.51 4.01 3.96 1bcmB1 GLY 349 H -0.02 0.04 0.15 -0.55 8.43 8.04 1bcmB1 GLY 349 HA2 -0.06 0.20 0.75 -0.51 4.01 4.40 1bcmB1 GLY 349 HA3 -0.08 -0.01 0.35 -0.51 4.01 3.76 1bcmB1 ALA 350 H -0.06 0.09 0.13 -0.55 8.40 8.01 1bcmB1 ALA 350 HA -0.02 0.19 0.48 -0.75 4.34 4.23 1bcmB1 ALA 350 HB3 -0.03 0.02 0.08 -0.04 1.41 1.44 1bcmB1 PRO 351 HA 0.04 0.10 0.43 -0.51 4.44 4.50 1bcmB1 PRO 351 HB2 0.05 -0.05 0.12 -0.04 2.28 2.36 1bcmB1 PRO 351 HB3 0.04 0.21 0.19 -0.04 2.02 2.41 1bcmB1 PRO 351 HG2 0.02 0.01 0.06 -0.04 2.03 2.07 1bcmB1 PRO 351 HG3 0.02 0.09 0.10 -0.04 2.03 2.19 1bcmB1 PRO 351 HD2 -0.00 0.07 0.24 -0.04 3.68 3.95 1bcmB1 PRO 351 HD3 0.01 0.20 0.21 -0.04 3.65 4.03 1bcmB1 ASN 352 H -0.01 0.04 -0.58 -0.55 8.53 7.44 1bcmB1 ASN 352 HD21 -0.03 -0.01 -0.08 -0.04 7.03 6.87 1bcmB1 ASN 352 HD22 -0.03 -0.01 -0.13 -0.04 7.74 7.53 1bcmB1 ASN 352 HA -0.02 0.42 0.39 -0.75 4.76 4.80 1bcmB1 ASN 352 HB2 -0.01 0.03 0.16 -0.04 2.88 3.02 1bcmB1 ASN 352 HB3 0.01 0.03 -0.00 -0.04 2.79 2.78 1bcmB1 ARG 353 H -0.09 0.45 -0.52 -0.55 8.46 7.75 1bcmB1 ARG 353 HA -0.16 0.04 0.42 -0.75 4.34 3.88 1bcmB1 ARG 353 HB2 -0.42 -0.08 0.08 -0.04 1.90 1.44 1bcmB1 ARG 353 HB3 -0.18 -0.05 0.10 -0.04 1.80 1.62 1bcmB1 ARG 353 HG2 -0.11 0.18 -0.02 -0.04 1.67 1.68 1bcmB1 ARG 353 HG3 -0.80 -0.02 -0.12 -0.04 1.67 0.69 1bcmB1 ARG 353 HD2 -0.22 -0.09 -0.02 -0.04 3.22 2.85 1bcmB1 ARG 353 HD3 -0.09 -0.07 -0.10 -0.04 3.22 2.93 1bcmB1 TYR 354 H -0.15 0.29 -0.48 -0.55 8.29 7.41 1bcmB1 TYR 354 HA -0.07 0.18 0.91 -0.75 4.56 4.82 1bcmB1 TYR 354 HB2 -0.78 0.12 -0.01 -0.04 3.06 2.34 1bcmB1 TYR 354 HB3 -0.34 -0.03 0.18 -0.04 2.98 2.75 1bcmB1 TYR 354 HD2 0.07 0.08 -0.05 -0.04 7.15 7.20 1bcmB1 TYR 354 HE2 0.15 -0.01 -0.05 -0.04 6.85 6.91 1bcmB1 ARG 355 H -0.08 0.40 -0.57 -0.55 8.46 7.67 1bcmB1 ARG 355 HA 0.01 0.02 0.28 -0.75 4.34 3.90 1bcmB1 ARG 355 HB2 0.07 -0.30 -0.37 -0.04 1.90 1.26 1bcmB1 ARG 355 HB3 0.15 0.28 0.51 -0.04 1.80 2.71 1bcmB1 ARG 355 HG2 0.13 0.10 -0.20 -0.04 1.67 1.66 1bcmB1 ARG 355 HG3 0.12 -0.04 -0.16 -0.04 1.67 1.55 1bcmB1 ARG 355 HD2 0.05 -0.03 0.01 -0.04 3.22 3.21 1bcmB1 ARG 355 HD3 0.06 -0.04 -0.05 -0.04 3.22 3.15 1bcmB1 PHE 356 H -0.12 0.44 0.01 -0.55 8.34 8.12 1bcmB1 PHE 356 HA 0.06 0.05 0.47 -0.75 4.62 4.44 1bcmB1 PHE 356 HB2 0.04 -0.00 0.08 -0.04 3.15 3.23 1bcmB1 PHE 356 HB3 0.04 -0.02 0.11 -0.04 3.06 3.14 1bcmB1 PHE 356 HD2 0.02 0.22 -0.17 -0.04 7.28 7.31 1bcmB1 PHE 356 HE2 -0.46 -0.04 -0.10 -0.04 7.38 6.74 1bcmB1 PHE 356 HZ -0.87 -0.05 -0.09 -0.04 7.32 6.27 1bcmB1 LYS 357 H 0.25 0.08 0.15 -0.55 8.42 8.34 1bcmB1 LYS 357 HA 0.10 0.36 0.61 -0.75 4.32 4.63 1bcmB1 LYS 357 HB2 0.12 -0.04 0.09 -0.04 1.87 2.00 1bcmB1 LYS 357 HB3 0.09 0.05 -0.02 -0.04 1.79 1.87 1bcmB1 LYS 357 HG2 0.10 -0.03 0.03 -0.04 1.46 1.52 1bcmB1 LYS 357 HG3 0.07 0.00 0.00 -0.04 1.46 1.50 1bcmB1 LYS 357 HD2 0.05 -0.01 -0.32 -0.04 1.69 1.37 1bcmB1 LYS 357 HD3 0.05 0.06 -0.17 -0.04 1.68 1.57 1bcmB1 LYS 357 HE2 0.03 -0.07 -0.04 -0.04 2.99 2.87 1bcmB1 LYS 357 HE3 0.04 0.01 -0.03 -0.04 2.99 2.97 1bcmB1 VAL 358 H 0.12 0.17 0.31 -0.55 8.24 8.29 1bcmB1 VAL 358 HA 0.23 0.15 0.92 -0.75 4.13 4.67 1bcmB1 VAL 358 HB 0.16 -0.09 0.12 -0.04 2.12 2.27 1bcmB1 VAL 358 HG13 0.12 0.10 0.00 -0.04 0.97 1.16 1bcmB1 VAL 358 HG23 0.41 0.01 -0.18 -0.04 0.95 1.15 1bcmB1 LYS 359 H 0.10 0.79 0.24 -0.55 8.42 9.00 1bcmB1 LYS 359 HA 0.05 0.05 0.64 -0.75 4.32 4.31 1bcmB1 LYS 359 HB2 0.03 0.02 0.02 -0.04 1.87 1.89 1bcmB1 LYS 359 HB3 0.02 0.01 -0.10 -0.04 1.79 1.68 1bcmB1 LYS 359 HG2 0.04 -0.04 -0.08 -0.04 1.46 1.33 1bcmB1 LYS 359 HG3 0.06 0.07 -0.29 -0.04 1.46 1.25 1bcmB1 LYS 359 HD2 0.01 0.00 -0.11 -0.04 1.69 1.55 1bcmB1 LYS 359 HD3 0.01 -0.00 -0.08 -0.04 1.68 1.56 1bcmB1 LYS 359 HE2 0.03 0.03 -0.07 -0.04 2.99 2.94 1bcmB1 LYS 359 HE3 0.01 0.02 -0.07 -0.04 2.99 2.91 1bcmB1 GLU 360 H 0.02 0.14 0.09 -0.55 8.60 8.30 1bcmB1 GLU 360 HA 0.01 0.06 0.58 -0.75 4.29 4.19 1bcmB1 GLU 360 HB2 0.01 -0.02 0.16 -0.04 2.09 2.20 1bcmB1 GLU 360 HB3 0.00 -0.01 0.27 -0.04 1.99 2.21 1bcmB1 GLU 360 HG2 -0.00 -0.01 0.07 -0.04 2.34 2.36 1bcmB1 GLU 360 HG3 -0.00 -0.04 0.07 -0.04 2.34 2.32 1bcmB1 ASP 361 H 0.00 0.33 0.13 -0.55 8.40 8.32 1bcmB1 ASP 361 HA -0.02 0.14 0.57 -0.75 4.63 4.57 1bcmB1 ASP 361 HB2 -0.01 0.10 0.09 -0.04 2.71 2.84 1bcmB1 ASP 361 HB3 -0.03 -0.10 0.05 -0.04 2.70 2.57 1bcmB1 ASP 362 H -0.05 0.23 -0.06 -0.55 8.40 7.97 1bcmB1 ASP 362 HA -0.07 0.12 0.49 -0.75 4.63 4.43 1bcmB1 ASP 362 HB2 -0.04 0.23 -0.09 -0.04 2.71 2.76 1bcmB1 ASP 362 HB3 -0.06 -0.01 0.08 -0.04 2.70 2.68 1bcmB1 PRO 363 HA -0.22 0.16 0.49 -0.51 4.44 4.37 1bcmB1 PRO 363 HB2 -0.41 0.05 -0.04 -0.04 2.28 1.84 1bcmB1 PRO 363 HB3 -0.08 0.13 0.08 -0.04 2.02 2.11 1bcmB1 PRO 363 HG2 -0.22 -0.00 0.01 -0.04 2.03 1.78 1bcmB1 PRO 363 HG3 -0.07 0.06 -0.02 -0.04 2.03 1.96 1bcmB1 PRO 363 HD2 -0.09 0.15 0.13 -0.04 3.68 3.83 1bcmB1 PRO 363 HD3 -0.06 0.18 0.02 -0.04 3.65 3.74 1bcmB1 LYS 364 H -0.27 0.15 -0.26 -0.55 8.42 7.48 1bcmB1 LYS 364 HA -0.58 0.09 0.39 -0.75 4.32 3.46 1bcmB1 LYS 364 HB2 -0.08 -0.01 0.05 -0.04 1.87 1.79 1bcmB1 LYS 364 HB3 0.02 0.06 -0.02 -0.04 1.79 1.81 1bcmB1 LYS 364 HG2 0.14 0.01 -0.00 -0.04 1.46 1.57 1bcmB1 LYS 364 HG3 -0.04 -0.03 0.01 -0.04 1.46 1.36 1bcmB1 LYS 364 HD2 0.14 0.01 -0.02 -0.04 1.69 1.79 1bcmB1 LYS 364 HD3 0.30 0.01 -0.01 -0.04 1.68 1.93 1bcmB1 LYS 364 HE2 -0.10 0.04 0.01 -0.04 2.99 2.90 1bcmB1 LYS 364 HE3 -0.02 0.03 0.02 -0.04 2.99 2.98 1bcmB1 GLY 365 H -0.15 0.21 -0.30 -0.55 8.43 7.64 1bcmB1 GLY 365 HA2 -0.05 0.06 0.30 -0.51 4.01 3.81 1bcmB1 GLY 365 HA3 -0.06 0.09 0.26 -0.51 4.01 3.79 1bcmB1 LEU 366 H -0.21 0.15 -0.53 -0.55 8.37 7.23 1bcmB1 LEU 366 HA 0.00 0.09 0.52 -0.75 4.35 4.21 1bcmB1 LEU 366 HB2 -0.03 0.08 0.16 -0.04 1.64 1.82 1bcmB1 LEU 366 HB3 0.08 0.05 0.01 -0.04 1.64 1.74 1bcmB1 LEU 366 HG -0.11 -0.14 0.07 -0.04 1.64 1.42 1bcmB1 LEU 366 HD13 0.01 0.03 0.01 -0.04 0.93 0.95 1bcmB1 LEU 366 HD23 -0.03 -0.02 -0.09 -0.04 0.89 0.70 1bcmB1 PHE 367 H -0.24 0.49 -0.03 -0.55 8.34 8.00 1bcmB1 PHE 367 HA -0.20 0.06 0.24 -0.75 4.62 3.96 1bcmB1 PHE 367 HB2 -0.20 0.10 0.05 -0.04 3.15 3.06 1bcmB1 PHE 367 HB3 -0.42 -0.04 -0.05 -0.04 3.06 2.51 1bcmB1 PHE 367 HD2 -0.28 -0.04 -0.08 -0.04 7.28 6.84 1bcmB1 PHE 367 HE2 -0.02 -0.01 -0.10 -0.04 7.38 7.21 1bcmB1 PHE 367 HZ 0.03 -0.09 -0.31 -0.04 7.32 6.91 1bcmB1 LEU 368 H 0.03 0.25 -0.42 -0.55 8.37 7.69 1bcmB1 LEU 368 HA 0.02 0.23 0.58 -0.75 4.35 4.43 1bcmB1 LEU 368 HB2 0.01 0.06 0.09 -0.04 1.64 1.76 1bcmB1 LEU 368 HB3 0.01 0.00 0.01 -0.04 1.64 1.62 1bcmB1 LEU 368 HG 0.02 0.04 0.01 -0.04 1.64 1.67 1bcmB1 LEU 368 HD13 0.03 -0.03 -0.03 -0.04 0.93 0.86 1bcmB1 LEU 368 HD23 -0.01 0.05 0.05 -0.04 0.89 0.93 1bcmB1 LEU 369 H 0.03 0.36 -0.12 -0.55 8.37 8.10 1bcmB1 LEU 369 HA 0.03 0.04 0.44 -0.75 4.35 4.09 1bcmB1 LEU 369 HB2 0.03 0.12 0.17 -0.04 1.64 1.92 1bcmB1 LEU 369 HB3 0.02 -0.04 0.07 -0.04 1.64 1.65 1bcmB1 LEU 369 HG 0.01 -0.01 0.09 -0.04 1.64 1.69 1bcmB1 LEU 369 HD13 0.00 0.00 0.01 -0.04 0.93 0.90 1bcmB1 LEU 369 HD23 0.01 -0.01 0.04 -0.04 0.89 0.89 1bcmB1 MET 370 H 0.09 0.24 -0.60 -0.55 8.47 7.65 1bcmB1 MET 370 HA 0.06 0.10 0.67 -0.75 4.52 4.60 1bcmB1 MET 370 HB2 0.20 0.08 -0.01 -0.04 2.15 2.38 1bcmB1 MET 370 HB3 0.14 -0.02 0.05 -0.04 2.03 2.16 1bcmB1 MET 370 HG2 0.08 -0.05 -0.07 -0.04 2.63 2.55 1bcmB1 MET 370 HG3 0.13 0.12 -0.09 -0.04 2.56 2.68 1bcmB1 MET 370 HE3 0.03 -0.02 -0.07 -0.04 2.10 2.01 1bcmB1 GLY 371 H 0.07 0.40 -0.30 -0.55 8.43 8.05 1bcmB1 GLY 371 HA2 0.04 -0.01 0.28 -0.51 4.01 3.82 1bcmB1 GLY 371 HA3 0.08 0.17 0.77 -0.51 4.01 4.52 1bcmB1 ALA 372 H 0.08 0.25 0.15 -0.55 8.40 8.34 1bcmB1 ALA 372 HA 0.02 0.22 0.64 -0.75 4.34 4.46 1bcmB1 ALA 372 HB3 -0.06 -0.02 -0.10 -0.04 1.41 1.19 1bcmB1 LYS 373 H -0.26 0.53 0.27 -0.55 8.42 8.41 1bcmB1 LYS 373 HA -0.19 0.10 0.90 -0.75 4.32 4.37 1bcmB1 LYS 373 HB2 -0.56 -0.03 0.23 -0.04 1.87 1.47 1bcmB1 LYS 373 HB3 -0.24 -0.04 0.06 -0.04 1.79 1.53 1bcmB1 LYS 373 HG2 -0.12 -0.02 -0.08 -0.04 1.46 1.20 1bcmB1 LYS 373 HG3 -0.18 0.19 -0.17 -0.04 1.46 1.26 1bcmB1 LYS 373 HD2 -0.70 -0.03 -0.10 -0.04 1.69 0.81 1bcmB1 LYS 373 HD3 -0.11 -0.07 -0.04 -0.04 1.68 1.42 1bcmB1 LYS 373 HE2 -0.00 -0.07 -0.03 -0.04 2.99 2.85 1bcmB1 LYS 373 HE3 -0.03 -0.02 -0.03 -0.04 2.99 2.87 1bcmB1 MET 374 H -0.24 0.16 0.05 -0.55 8.47 7.89 1bcmB1 MET 374 HA -0.44 0.35 0.82 -0.75 4.52 4.49 1bcmB1 MET 374 HB2 -0.22 -0.02 0.04 -0.04 2.15 1.91 1bcmB1 MET 374 HB3 -0.71 -0.03 0.01 -0.04 2.03 1.26 1bcmB1 MET 374 HG2 -0.17 0.02 -0.14 -0.04 2.63 2.30 1bcmB1 MET 374 HG3 -0.09 0.05 -0.13 -0.04 2.56 2.35 1bcmB1 MET 374 HE3 -0.20 -0.01 -0.10 -0.04 2.10 1.75 1bcmB1 HIS 375 H -0.46 0.46 0.39 -0.55 8.41 8.26 1bcmB1 HIS 375 HA -0.14 0.13 0.79 -0.75 4.63 4.65 1bcmB1 HIS 375 HB2 -0.01 -0.03 0.08 -0.04 3.26 3.26 1bcmB1 HIS 375 HB3 -0.01 -0.06 0.08 -0.04 3.20 3.16 1bcmB1 HIS 375 HD2 -0.01 -0.07 -0.26 -0.04 6.97 6.59 1bcmB1 HIS 375 HE1 0.09 0.02 -0.10 -0.04 7.75 7.71 1bcmB1 TRP 376 H 0.20 0.21 0.11 -0.55 7.97 7.94 1bcmB1 TRP 376 HE1 0.02 0.05 -0.09 -0.04 10.20 10.14 1bcmB1 TRP 376 HA 0.15 0.38 0.89 -0.75 4.62 5.28 1bcmB1 TRP 376 HB2 0.08 0.02 0.13 -0.04 3.23 3.42 1bcmB1 TRP 376 HB3 0.09 -0.02 0.22 -0.04 3.23 3.48 1bcmB1 TRP 376 HD1 0.06 0.02 -0.01 -0.04 7.22 7.25 1bcmB1 TRP 376 HE3 0.11 0.07 0.07 -0.04 7.59 7.80 1bcmB1 TRP 376 HZ2 0.01 0.01 -0.06 -0.04 7.44 7.37 1bcmB1 TRP 376 HZ3 0.09 -0.03 -0.04 -0.04 7.13 7.11 1bcmB1 TRP 376 HH2 0.04 -0.03 -0.04 -0.04 7.19 7.11 1bcmB1 THR 377 H 0.19 0.26 -0.36 -0.55 8.28 7.83 1bcmB1 THR 377 HA 0.18 0.09 0.79 -0.75 4.39 4.69 1bcmB1 THR 377 HB 0.11 -0.11 0.17 -0.04 4.32 4.45 1bcmB1 THR 377 HG23 0.14 0.02 -0.11 -0.04 1.22 1.23 1bcmB1 SER 378 H 0.14 0.17 0.14 -0.55 8.46 8.35 1bcmB1 SER 378 HA 0.25 0.25 0.84 -0.75 4.49 5.08 1bcmB1 SER 378 HB2 0.15 -0.14 0.23 -0.04 3.95 4.15 1bcmB1 SER 378 HB3 0.13 0.02 0.07 -0.04 3.93 4.11 1bcmB1 VAL 379 H 0.11 0.05 -0.11 -0.55 8.24 7.75 1bcmB1 VAL 379 HA 0.21 0.37 0.90 -0.75 4.13 4.86 1bcmB1 VAL 379 HB 0.02 -0.07 -0.01 -0.04 2.12 2.03 1bcmB1 VAL 379 HG13 -0.04 0.03 -0.26 -0.04 0.97 0.66 1bcmB1 VAL 379 HG23 0.09 -0.01 -0.18 -0.04 0.95 0.82 1bcmB1 VAL 380 H -0.29 0.33 0.03 -0.55 8.24 7.76 1bcmB1 VAL 380 HA -0.68 0.13 0.74 -0.75 4.13 3.57 1bcmB1 VAL 380 HB -0.75 -0.03 0.09 -0.04 2.12 1.39 1bcmB1 VAL 380 HG13 -0.87 0.03 -0.15 -0.04 0.97 -0.07 1bcmB1 VAL 380 HG23 -1.48 0.01 -0.18 -0.04 0.95 -0.75 1bcmB1 ALA 381 H -0.30 0.25 0.03 -0.55 8.40 7.84 1bcmB1 ALA 381 HA -0.16 -0.06 0.37 -0.75 4.34 3.74 1bcmB1 ALA 381 HB3 -0.09 0.02 0.07 -0.04 1.41 1.36 1bcmB1 GLY 382 H -0.18 0.08 0.17 -0.55 8.43 7.96 1bcmB1 GLY 382 HA2 -0.16 -0.02 0.33 -0.51 4.01 3.64 1bcmB1 GLY 382 HA3 -0.20 0.20 0.64 -0.51 4.01 4.13 1bcmB1 LYS 383 H -0.42 0.42 -0.00 -0.55 8.42 7.86 1bcmB1 LYS 383 HA -0.48 0.17 0.87 -0.75 4.32 4.13 1bcmB1 LYS 383 HB2 -1.63 -0.04 -0.03 -0.04 1.87 0.14 1bcmB1 LYS 383 HB3 -1.63 -0.00 -0.02 -0.04 1.79 0.10 1bcmB1 LYS 383 HG2 -0.61 0.16 -0.59 -0.04 1.46 0.37 1bcmB1 LYS 383 HG3 -0.93 0.07 -0.34 -0.04 1.46 0.22 1bcmB1 LYS 383 HD2 -2.29 -0.02 -0.13 -0.04 1.69 -0.79 1bcmB1 LYS 383 HD3 -0.97 -0.02 -0.10 -0.04 1.68 0.55 1bcmB1 LYS 383 HE2 -0.29 0.02 -0.10 -0.04 2.99 2.58 1bcmB1 LYS 383 HE3 -0.37 0.02 -0.12 -0.04 2.99 2.48 1bcmB1 GLY 384 H -0.32 0.21 0.06 -0.55 8.43 7.83 1bcmB1 GLY 384 HA2 -0.08 0.09 0.59 -0.51 4.01 4.09 1bcmB1 GLY 384 HA3 -0.07 0.05 0.40 -0.51 4.01 3.87 1bcmB1 TRP 385 H -0.07 0.38 -0.47 -0.55 7.97 7.26 1bcmB1 TRP 385 HE1 -0.00 0.05 -0.51 -0.04 10.20 9.70 1bcmB1 TRP 385 HA 0.07 0.20 0.69 -0.75 4.62 4.82 1bcmB1 TRP 385 HB2 -0.09 0.01 -0.03 -0.04 3.23 3.08 1bcmB1 TRP 385 HB3 0.40 0.01 -0.11 -0.04 3.23 3.50 1bcmB1 TRP 385 HD1 0.01 0.18 -0.31 -0.04 7.22 7.06 1bcmB1 TRP 385 HE3 -1.06 -0.03 -0.10 -0.04 7.59 6.37 1bcmB1 TRP 385 HZ2 -0.04 0.04 -0.10 -0.04 7.44 7.30 1bcmB1 TRP 385 HZ3 -1.04 0.01 -0.11 -0.04 7.13 5.95 1bcmB1 TRP 385 HH2 -0.33 0.09 -0.11 -0.04 7.19 6.80 1bcmB1 GLY 386 H 0.19 0.06 0.08 -0.55 8.43 8.21 1bcmB1 GLY 386 HA2 0.15 -0.02 0.26 -0.51 4.01 3.88 1bcmB1 GLY 386 HA3 0.20 0.23 0.77 -0.51 4.01 4.70 1bcmB1 GLN 387 H 0.17 0.15 0.13 -0.55 8.47 8.37 1bcmB1 GLN 387 HE21 0.03 -0.04 -0.08 -0.04 6.97 6.85 1bcmB1 GLN 387 HE22 0.04 -0.05 -0.07 -0.04 7.69 7.58 1bcmB1 GLN 387 HA 0.41 0.26 1.00 -0.75 4.36 5.27 1bcmB1 GLN 387 HB2 0.13 -0.11 0.09 -0.04 2.15 2.22 1bcmB1 GLN 387 HB3 0.13 -0.08 -0.03 -0.04 2.02 2.00 1bcmB1 GLN 387 HG2 0.08 -0.08 0.04 -0.04 2.40 2.40 1bcmB1 GLN 387 HG3 0.05 0.20 -0.14 -0.04 2.39 2.46 1bcmB1 ALA 388 H 0.27 0.59 0.32 -0.55 8.40 9.02 1bcmB1 ALA 388 HA -0.84 0.11 0.46 -0.75 4.34 3.31 1bcmB1 ALA 388 HB3 0.02 -0.04 0.05 -0.04 1.41 1.40 1bcmB1 LYS 389 H -0.01 -0.04 0.03 -0.55 8.42 7.85 1bcmB1 LYS 389 HA -0.09 0.11 0.52 -0.75 4.32 4.10 1bcmB1 LYS 389 HB2 0.00 -0.03 0.06 -0.04 1.87 1.87 1bcmB1 LYS 389 HB3 -0.03 0.08 0.03 -0.04 1.79 1.83 1bcmB1 LYS 389 HG2 -0.00 -0.11 0.05 -0.04 1.46 1.36 1bcmB1 LYS 389 HG3 0.02 -0.04 0.04 -0.04 1.46 1.44 1bcmB1 LYS 389 HD2 -0.04 0.01 0.01 -0.04 1.69 1.62 1bcmB1 LYS 389 HD3 -0.08 0.06 -0.04 -0.04 1.68 1.58 1bcmB1 LYS 389 HE2 -0.10 0.01 -0.01 -0.04 2.99 2.85 1bcmB1 LYS 389 HE3 -0.05 -0.00 -0.05 -0.04 2.99 2.85 1bcmB1 PRO 390 HA 0.01 0.13 0.41 -0.51 4.44 4.48 1bcmB1 PRO 390 HB2 0.14 -0.08 -0.08 -0.04 2.28 2.22 1bcmB1 PRO 390 HB3 0.04 0.13 -0.00 -0.04 2.02 2.15 1bcmB1 PRO 390 HG2 0.02 -0.02 -0.32 -0.04 2.03 1.67 1bcmB1 PRO 390 HG3 0.06 0.11 -0.34 -0.04 2.03 1.82 1bcmB1 PRO 390 HD2 -0.05 -0.05 0.12 -0.04 3.68 3.66 1bcmB1 PRO 390 HD3 -0.08 0.29 0.13 -0.04 3.65 3.94 1bcmB1 VAL 391 H 0.06 0.11 0.07 -0.55 8.24 7.93 1bcmB1 VAL 391 HA 0.01 0.16 0.55 -0.75 4.13 4.10 1bcmB1 VAL 391 HB 0.01 0.02 -0.01 -0.04 2.12 2.10 1bcmB1 VAL 391 HG13 0.03 0.02 0.00 -0.04 0.97 0.98 1bcmB1 VAL 391 HG23 0.07 -0.07 0.15 -0.04 0.95 1.05 1bcmB1 GLU 392 H 0.03 0.10 0.07 -0.55 8.60 8.25 1bcmB1 GLU 392 HA -0.13 0.09 0.48 -0.75 4.29 3.97 1bcmB1 GLU 392 HB2 -0.17 0.10 0.13 -0.04 2.09 2.10 1bcmB1 GLU 392 HB3 -0.33 0.01 0.19 -0.04 1.99 1.82 1bcmB1 GLU 392 HG2 -1.07 0.12 0.01 -0.04 2.34 1.36 1bcmB1 GLU 392 HG3 -1.02 -0.24 -0.12 -0.04 2.34 0.92 1bcmB1 ARG 393 H -0.10 0.27 0.23 -0.55 8.46 8.30 1bcmB1 ARG 393 HA -0.05 0.09 0.20 -0.75 4.34 3.83 1bcmB1 ALA 394 H -0.26 0.05 -0.52 -0.55 8.40 7.12 1bcmB1 ALA 394 HA -0.04 0.05 0.32 -0.75 4.34 3.92 1bcmB1 ALA 394 HB3 -0.31 0.02 0.01 -0.04 1.41 1.10 1bcmB1 PHE 395 H -0.26 0.40 -0.33 -0.55 8.34 7.59 1bcmB1 PHE 395 HA 0.28 0.17 0.52 -0.75 4.62 4.83 1bcmB1 PHE 395 HB2 0.05 0.02 -0.01 -0.04 3.15 3.18 1bcmB1 PHE 395 HB3 0.12 0.03 0.10 -0.04 3.06 3.28 1bcmB1 PHE 395 HD2 0.06 0.03 -0.10 -0.04 7.28 7.23 1bcmB1 PHE 395 HE2 -0.04 0.04 -0.05 -0.04 7.38 7.29 1bcmB1 PHE 395 HZ -0.01 0.00 -0.08 -0.04 7.32 7.20 1bcmB1 GLY 396 H 0.10 0.28 -0.62 -0.55 8.43 7.64 1bcmB1 GLY 396 HA2 -0.03 0.26 0.73 -0.51 4.01 4.46 1bcmB1 GLY 396 HA3 -0.05 -0.06 0.29 -0.51 4.01 3.68 1bcmB1 VAL 397 H -0.23 0.16 0.08 -0.55 8.24 7.70 1bcmB1 VAL 397 HA -0.70 0.14 0.32 -0.75 4.13 3.13 1bcmB1 VAL 397 HB -0.26 -0.02 0.01 -0.04 2.12 1.81 1bcmB1 VAL 397 HG13 -0.48 0.01 -0.21 -0.04 0.97 0.25 1bcmB1 VAL 397 HG23 -0.35 0.01 -0.06 -0.04 0.95 0.51 1bcmB1 GLY 398 H -0.19 0.07 -0.22 -0.55 8.43 7.55 1bcmB1 GLY 398 HA2 -0.27 0.05 0.28 -0.51 4.01 3.55 1bcmB1 GLY 398 HA3 -0.10 0.06 0.23 -0.51 4.01 3.69 1bcmB1 GLY 399 H -0.06 0.47 -0.62 -0.55 8.43 7.67 1bcmB1 GLY 399 HA2 0.03 -0.01 0.53 -0.51 4.01 4.05 1bcmB1 GLY 399 HA3 0.25 0.40 0.38 -0.51 4.01 4.53 1bcmB1 LEU 400 H -0.29 0.54 -0.41 -0.55 8.37 7.67 1bcmB1 LEU 400 HA 0.07 0.11 0.52 -0.75 4.35 4.30 1bcmB1 LEU 400 HB2 -0.59 0.19 0.06 -0.04 1.64 1.26 1bcmB1 LEU 400 HB3 -0.22 -0.09 0.01 -0.04 1.64 1.29 1bcmB1 LEU 400 HG -0.79 0.07 -0.06 -0.04 1.64 0.82 1bcmB1 LEU 400 HD13 -1.31 -0.01 -0.02 -0.04 0.93 -0.45 1bcmB1 LEU 400 HD23 -0.43 -0.00 -0.10 -0.04 0.89 0.32 1bcmB1 GLU 401 H -0.10 0.38 -0.37 -0.55 8.60 7.97 1bcmB1 GLU 401 HA 0.12 -0.06 0.42 -0.75 4.29 4.01 1bcmB1 GLU 401 HB2 0.12 0.05 0.08 -0.04 2.09 2.29 1bcmB1 GLU 401 HB3 0.02 0.08 0.05 -0.04 1.99 2.10 1bcmB1 GLU 401 HG2 0.03 0.04 -0.18 -0.04 2.34 2.19 1bcmB1 GLU 401 HG3 0.14 -0.09 0.03 -0.04 2.34 2.38 1bcmB1 GLU 402 H -0.04 0.23 -0.29 -0.55 8.60 7.95 1bcmB1 GLU 402 HA -0.14 0.09 0.33 -0.75 4.29 3.82 1bcmB1 GLU 402 HB2 -0.18 -0.02 0.05 -0.04 2.09 1.90 1bcmB1 GLU 402 HB3 -0.26 0.14 0.09 -0.04 1.99 1.92 1bcmB1 GLU 402 HG2 -0.88 0.04 -0.44 -0.04 2.34 1.03 1bcmB1 GLU 402 HG3 -0.34 -0.00 -0.05 -0.04 2.34 1.91 1bcmB1 TYR 403 H 0.05 0.13 -0.34 -0.55 8.29 7.58 1bcmB1 TYR 403 HA 0.00 0.18 0.54 -0.75 4.56 4.53 1bcmB1 TYR 403 HB2 0.01 -0.02 -0.00 -0.04 3.06 3.01 1bcmB1 TYR 403 HB3 0.02 -0.01 0.13 -0.04 2.98 3.08 1bcmB1 TYR 403 HD2 0.06 0.06 0.00 -0.04 7.15 7.24 1bcmB1 TYR 403 HE2 -0.06 0.02 -0.04 -0.04 6.85 6.72 1bcmB1 VAL 404 H 0.09 0.24 -0.37 -0.55 8.24 7.64 1bcmB1 VAL 404 HA 0.08 0.27 0.99 -0.75 4.13 4.72 1bcmB1 VAL 404 HB 0.16 -0.00 0.10 -0.04 2.12 2.34 1bcmB1 VAL 404 HG13 0.02 -0.01 -0.23 -0.04 0.97 0.71 1bcmB1 VAL 404 HG23 -0.02 0.00 -0.10 -0.04 0.95 0.79 1bcmB1 ASP 405 H 0.17 0.15 0.13 -0.55 8.40 8.29 1bcmB1 ASP 405 HA 0.14 0.06 0.29 -0.75 4.63 4.36 1bcmB1 ASP 405 HB2 0.10 0.02 0.16 -0.04 2.71 2.95 1bcmB1 ASP 405 HB3 0.07 0.06 -0.00 -0.04 2.70 2.79 1bcmB1 LYS 406 H -0.08 0.58 -0.19 -0.55 8.42 8.18 1bcmB1 LYS 406 HA -0.47 0.13 0.53 -0.75 4.32 3.76 1bcmB1 LYS 406 HB2 -0.13 0.11 0.08 -0.04 1.87 1.89 1bcmB1 LYS 406 HB3 -0.14 -0.03 0.11 -0.04 1.79 1.68 1bcmB1 LYS 406 HG2 -0.37 0.03 -0.08 -0.04 1.46 1.00 1bcmB1 LYS 406 HG3 -0.15 -0.07 -0.17 -0.04 1.46 1.03 1bcmB1 LYS 406 HD2 -0.04 0.02 -0.02 -0.04 1.69 1.60 1bcmB1 LYS 406 HD3 0.02 -0.04 -0.07 -0.04 1.68 1.55 1bcmB1 LYS 406 HE2 -0.06 -0.11 -0.21 -0.04 2.99 2.57 1bcmB1 LYS 406 HE3 -0.11 0.10 -0.02 -0.04 2.99 2.92 1bcmB1 HIS 407 H 0.05 0.36 -0.85 -0.55 8.41 7.43 1bcmB1 HIS 407 HA -0.04 0.10 0.33 -0.75 4.63 4.27 1bcmB1 HIS 407 HB2 -0.01 0.16 -0.06 -0.04 3.26 3.32 1bcmB1 HIS 407 HB3 0.01 -0.09 -0.04 -0.04 3.20 3.03 1bcmB1 HIS 407 HD2 0.02 0.29 0.07 -0.04 6.97 7.30 1bcmB1 HIS 407 HE1 0.01 -0.02 0.02 -0.04 7.75 7.72 1bcmB1 PRO 408 HA 0.03 0.11 0.42 -0.51 4.44 4.49 1bcmB1 PRO 408 HB2 0.03 -0.04 0.14 -0.04 2.28 2.36 1bcmB1 PRO 408 HB3 0.01 0.03 0.11 -0.04 2.02 2.13 1bcmB1 PRO 408 HG2 -0.13 0.03 0.11 -0.04 2.03 1.99 1bcmB1 PRO 408 HG3 -0.08 0.09 0.12 -0.04 2.03 2.12 1bcmB1 PRO 408 HD2 -0.74 0.05 0.20 -0.04 3.68 3.16 1bcmB1 PRO 408 HD3 -0.28 0.25 0.23 -0.04 3.65 3.81 1bcmB1 ALA 409 H 0.50 0.14 -0.18 -0.55 8.40 8.31 1bcmB1 ALA 409 HA 0.11 0.04 0.24 -0.75 4.34 3.98 1bcmB1 ALA 409 HB3 0.06 0.01 0.04 -0.04 1.41 1.47 1bcmB1 LEU 410 H 0.13 0.58 -0.74 -0.55 8.37 7.79 1bcmB1 LEU 410 HA 0.11 0.12 0.91 -0.75 4.35 4.73 1bcmB1 LEU 410 HB2 0.10 0.24 0.00 -0.04 1.64 1.95 1bcmB1 LEU 410 HB3 0.13 -0.09 0.13 -0.04 1.64 1.77 1bcmB1 LEU 410 HG 0.05 -0.08 -0.32 -0.04 1.64 1.25 1bcmB1 LEU 410 HD13 0.21 0.05 -0.13 -0.04 0.93 1.02 1bcmB1 LEU 410 HD23 0.17 0.02 -0.14 -0.04 0.89 0.89 1bcmB1 ALA 411 H 0.10 0.58 0.05 -0.55 8.40 8.58 1bcmB1 ALA 411 HA 0.14 0.09 0.29 -0.75 4.34 4.11 1bcmB1 ALA 411 HB3 0.09 -0.00 0.12 -0.04 1.41 1.57 1bcmB1 GLY 412 H 0.12 0.09 -0.21 -0.55 8.43 7.89 1bcmB1 GLY 412 HA2 0.14 0.08 0.49 -0.51 4.01 4.21 1bcmB1 GLY 412 HA3 0.13 0.03 0.30 -0.51 4.01 3.95 1bcmB1 ALA 413 H 0.16 0.15 -0.13 -0.55 8.40 8.03 1bcmB1 ALA 413 HA 0.30 0.13 0.61 -0.75 4.34 4.63 1bcmB1 ALA 413 HB3 0.11 -0.01 0.15 -0.04 1.41 1.61 1bcmB1 TYR 414 H 0.25 0.20 -0.32 -0.55 8.29 7.87 1bcmB1 TYR 414 HA -0.01 0.09 0.61 -0.75 4.56 4.50 1bcmB1 TYR 414 HB2 0.07 0.10 0.07 -0.04 3.06 3.26 1bcmB1 TYR 414 HB3 0.07 0.08 0.10 -0.04 2.98 3.19 1bcmB1 TYR 414 HD2 0.03 0.24 0.10 -0.04 7.15 7.48 1bcmB1 TYR 414 HE2 0.03 -0.06 -0.02 -0.04 6.85 6.76 1bcmB1 THR 415 H -0.08 0.44 0.25 -0.55 8.28 8.35 1bcmB1 THR 415 HA -0.05 0.12 0.65 -0.75 4.39 4.36 1bcmB1 THR 415 HB -0.08 0.01 0.01 -0.04 4.32 4.22 1bcmB1 THR 415 HG23 -0.35 0.01 -0.09 -0.04 1.22 0.74 1bcmB1 GLY 416 H -0.84 0.07 0.04 -0.55 8.43 7.15 1bcmB1 GLY 416 HA2 -0.76 -0.04 0.26 -0.51 4.01 2.96 1bcmB1 GLY 416 HA3 -0.50 0.14 0.42 -0.51 4.01 3.57 1bcmB1 PRO 417 HA -0.03 0.01 0.53 -0.51 4.44 4.44 1bcmB1 PRO 417 HB2 -0.00 0.02 0.15 -0.04 2.28 2.41 1bcmB1 PRO 417 HB3 0.01 -0.01 0.07 -0.04 2.02 2.04 1bcmB1 PRO 417 HG2 0.04 0.02 0.07 -0.04 2.03 2.12 1bcmB1 PRO 417 HG3 0.06 0.00 0.02 -0.04 2.03 2.08 1bcmB1 PRO 417 HD2 -0.03 0.13 0.19 -0.04 3.68 3.93 1bcmB1 PRO 417 HD3 0.03 0.06 0.15 -0.04 3.65 3.86 1bcmB1 ASN 418 H -0.05 0.17 -0.04 -0.55 8.53 8.06 1bcmB1 ASN 418 HA -0.02 0.00 0.39 -0.75 4.76 4.38 1bcmB1 PRO 419 HA -0.03 0.07 0.37 -0.51 4.44 4.34 1bcmB1 PRO 419 HB2 -0.01 0.02 -0.05 -0.04 2.28 2.21 1bcmB1 PRO 419 HB3 -0.01 0.01 0.09 -0.04 2.02 2.06 1bcmB1 PRO 419 HG2 -0.00 -0.04 0.07 -0.04 2.03 2.02 1bcmB1 PRO 419 HG3 -0.00 0.05 0.05 -0.04 2.03 2.08 1bcmB1 PRO 419 HD2 -0.01 0.17 0.14 -0.04 3.68 3.94 1bcmB1 PRO 419 HD3 -0.01 0.10 0.08 -0.04 3.65 3.77 1bcmB1 GLN 420 H 0.00 0.09 -0.29 -0.55 8.47 7.73 1bcmB1 GLN 420 HA 0.02 0.05 0.60 -0.75 4.36 4.27 1bcmB1 ALA 421 H 0.06 0.25 -0.04 -0.55 8.40 8.13 1bcmB1 ALA 421 HA 0.11 -0.05 0.32 -0.75 4.34 3.97 1bcmB1 ALA 421 HB3 0.16 0.08 0.04 -0.04 1.41 1.64 1bcmB1 LYS 422 H 0.08 0.08 0.09 -0.55 8.42 8.11 1bcmB1 LYS 422 HA 0.10 0.19 0.64 -0.75 4.32 4.49 1bcmB1 LYS 422 HB2 0.00 -0.07 0.07 -0.04 1.87 1.83 1bcmB1 LYS 422 HB3 0.00 0.03 0.13 -0.04 1.79 1.92 1bcmB1 LYS 422 HG2 0.03 0.06 0.05 -0.04 1.46 1.55 1bcmB1 LYS 422 HG3 0.03 -0.05 0.07 -0.04 1.46 1.47 1bcmB1 LYS 422 HD2 0.00 -0.01 0.03 -0.04 1.69 1.67 1bcmB1 LYS 422 HD3 -0.00 0.01 0.04 -0.04 1.68 1.69 1bcmB1 LYS 422 HE2 0.01 0.02 0.01 -0.04 2.99 2.99 1bcmB1 LYS 422 HE3 0.01 -0.00 0.00 -0.04 2.99 2.96 1bcmB1 PRO 423 HA -1.18 0.11 0.26 -0.51 4.44 3.11 1bcmB1 PRO 423 HB2 -0.13 -0.03 -0.02 -0.04 2.28 2.06 1bcmB1 PRO 423 HB3 -0.24 0.10 0.02 -0.04 2.02 1.87 1bcmB1 PRO 423 HG2 -0.00 0.04 0.13 -0.04 2.03 2.15 1bcmB1 PRO 423 HG3 0.06 0.13 0.10 -0.04 2.03 2.28 1bcmB1 PRO 423 HD2 -0.02 0.04 0.21 -0.04 3.68 3.88 1bcmB1 PRO 423 HD3 0.08 0.17 0.26 -0.04 3.65 4.13 1bcmB1 ASP 424 H -0.09 0.01 -0.58 -0.55 8.40 7.19 1bcmB1 ASP 424 HA -0.08 0.03 0.26 -0.75 4.63 4.08 1bcmB1 ASN 425 H -0.17 0.16 -0.00 -0.55 8.53 7.97 1bcmB1 ASN 425 HD21 -0.22 0.02 0.02 -0.04 7.03 6.81 1bcmB1 ASN 425 HD22 -0.24 -0.06 0.25 -0.04 7.74 7.65 1bcmB1 ASN 425 HA -0.21 0.01 0.41 -0.75 4.76 4.22 1bcmB1 ASN 425 HB2 -0.28 -0.03 0.13 -0.04 2.88 2.66 1bcmB1 ASN 425 HB3 -0.81 0.07 0.09 -0.04 2.79 2.10 1bcmB1 TYR 426 H -0.28 0.30 -0.30 -0.55 8.29 7.46 1bcmB1 TYR 426 HA -0.07 -0.04 0.50 -0.75 4.56 4.19 1bcmB1 TYR 426 HB2 -0.66 0.07 0.09 -0.04 3.06 2.52 1bcmB1 TYR 426 HB3 -0.08 -0.10 0.06 -0.04 2.98 2.82 1bcmB1 TYR 426 HD2 -0.22 0.02 -0.11 -0.04 7.15 6.80 1bcmB1 TYR 426 HE2 0.10 0.15 -0.07 -0.04 6.85 6.99 1bcmB1 GLY 427 H -0.09 0.45 -0.36 -0.55 8.43 7.89 1bcmB1 GLY 427 HA2 -0.04 0.04 0.34 -0.51 4.01 3.84 1bcmB1 GLY 427 HA3 -0.04 0.03 0.31 -0.51 4.01 3.80 1bcmB1 ASP 428 H -0.02 0.11 -0.06 -0.55 8.40 7.88 1bcmB1 ASP 428 HA 0.02 0.24 0.84 -0.75 4.63 4.98 1bcmB1 ASP 428 HB2 0.01 0.01 0.06 -0.04 2.71 2.75 1bcmB1 ASP 428 HB3 -0.00 -0.00 -0.05 -0.04 2.70 2.60 1bcmB1 ARG 429 H 0.02 -0.04 -0.10 -0.55 8.46 7.79 1bcmB1 ARG 429 HA 0.07 0.09 0.52 -0.75 4.34 4.27 1bcmB1 ARG 429 HB2 0.06 -0.08 0.02 -0.04 1.90 1.86 1bcmB1 ARG 429 HB3 0.29 0.09 -0.19 -0.04 1.80 1.94 1bcmB1 ARG 429 HG2 -0.02 -0.06 -0.01 -0.04 1.67 1.53 1bcmB1 ARG 429 HG3 -0.11 0.03 -0.06 -0.04 1.67 1.49 1bcmB1 ARG 429 HD2 0.12 0.11 -0.03 -0.04 3.22 3.38 1bcmB1 ARG 429 HD3 0.06 -0.03 0.02 -0.04 3.22 3.22 1bcmB1 ALA 430 H 0.11 0.12 -0.45 -0.55 8.40 7.63 1bcmB1 ALA 430 HA 0.16 0.05 0.26 -0.75 4.34 4.05 1bcmB1 ALA 430 HB3 0.09 0.03 -0.19 -0.04 1.41 1.30 1bcmB1 VAL 431 H 0.09 0.42 0.26 -0.55 8.24 8.45 1bcmB1 VAL 431 HA 0.07 0.10 0.57 -0.75 4.13 4.11 1bcmB1 VAL 431 HB 0.08 0.06 0.15 -0.04 2.12 2.37 1bcmB1 VAL 431 HG13 0.10 -0.02 -0.15 -0.04 0.97 0.86 1bcmB1 VAL 431 HG23 0.10 0.03 0.10 -0.04 0.95 1.13 1bcmB1 ASP 432 H 0.04 0.18 0.20 -0.55 8.40 8.27 1bcmB1 ASP 432 HA -0.01 0.17 0.60 -0.75 4.63 4.64 1bcmB1 ASP 432 HB2 -0.02 -0.04 0.06 -0.04 2.71 2.67 1bcmB1 ASP 432 HB3 0.01 0.15 0.15 -0.04 2.70 2.96 1bcmB1 ALA 433 H -0.13 0.63 0.23 -0.55 8.40 8.58 1bcmB1 ALA 433 HA -0.03 0.03 0.23 -0.75 4.34 3.82 1bcmB1 ALA 433 HB3 -0.95 0.02 0.04 -0.04 1.41 0.49 1bcmB1 GLU 434 H -0.12 0.14 -0.25 -0.55 8.60 7.83 1bcmB1 GLU 434 HA 0.03 0.04 0.33 -0.75 4.29 3.94 1bcmB1 GLU 434 HB2 0.03 0.02 0.08 -0.04 2.09 2.18 1bcmB1 GLU 434 HB3 0.01 0.01 0.04 -0.04 1.99 2.00 1bcmB1 GLU 434 HG2 0.03 0.01 -0.16 -0.04 2.34 2.18 1bcmB1 GLU 434 HG3 0.04 0.00 0.03 -0.04 2.34 2.38 1bcmB1 LEU 435 H 0.02 0.39 -0.14 -0.55 8.37 8.09 1bcmB1 LEU 435 HA 0.01 0.07 0.49 -0.75 4.35 4.17 1bcmB1 LEU 435 HB2 0.03 -0.03 0.10 -0.04 1.64 1.70 1bcmB1 LEU 435 HB3 0.05 0.09 0.09 -0.04 1.64 1.83 1bcmB1 LEU 435 HG 0.02 -0.01 -0.20 -0.04 1.64 1.41 1bcmB1 LEU 435 HD13 0.00 -0.01 0.04 -0.04 0.93 0.93 1bcmB1 LEU 435 HD23 0.04 0.02 0.03 -0.04 0.89 0.93 1bcmB1 PHE 436 H 0.15 0.38 -0.26 -0.55 8.34 8.06 1bcmB1 PHE 436 HA -0.03 0.09 0.27 -0.75 4.62 4.19 1bcmB1 PHE 436 HB2 0.01 0.06 -0.11 -0.04 3.15 3.08 1bcmB1 PHE 436 HB3 0.02 0.03 0.08 -0.04 3.06 3.15 1bcmB1 PHE 436 HD2 0.05 0.01 -0.13 -0.04 7.28 7.17 1bcmB1 PHE 436 HE2 -0.14 -0.01 -0.17 -0.04 7.38 7.02 1bcmB1 PHE 436 HZ -1.43 -0.03 -0.14 -0.04 7.32 5.68 1bcmB1 LEU 437 H 0.14 0.64 -0.03 -0.55 8.37 8.58 1bcmB1 LEU 437 HA -0.06 -0.03 0.27 -0.75 4.35 3.77 1bcmB1 LEU 437 HB2 0.09 0.11 0.06 -0.04 1.64 1.86 1bcmB1 LEU 437 HB3 0.15 -0.02 -0.00 -0.04 1.64 1.73 1bcmB1 LEU 437 HG 0.18 0.12 0.05 -0.04 1.64 1.95 1bcmB1 LEU 437 HD13 0.15 -0.01 -0.07 -0.04 0.93 0.96 1bcmB1 LEU 437 HD23 0.38 -0.02 -0.02 -0.04 0.89 1.19 1bcmB1 LYS 438 H -0.00 0.37 -0.48 -0.55 8.42 7.75 1bcmB1 LYS 438 HA 0.02 -0.00 0.39 -0.75 4.32 3.98 1bcmB1 LYS 438 HB2 0.01 0.06 0.15 -0.04 1.87 2.05 1bcmB1 LYS 438 HB3 -0.02 0.15 0.18 -0.04 1.79 2.05 1bcmB1 LYS 438 HG2 -0.02 -0.00 -0.18 -0.04 1.46 1.21 1bcmB1 LYS 438 HG3 0.01 -0.04 0.03 -0.04 1.46 1.42 1bcmB1 LYS 438 HD2 0.01 -0.01 0.00 -0.04 1.69 1.65 1bcmB1 LYS 438 HD3 -0.00 0.00 0.00 -0.04 1.68 1.65 1bcmB1 LYS 438 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.93 1bcmB1 LYS 438 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 1bcmB1 THR 439 H -0.14 0.64 -0.08 -0.55 8.28 8.14 1bcmB1 THR 439 HA -0.21 -0.01 0.39 -0.75 4.39 3.81 1bcmB1 THR 439 HB -0.28 0.08 0.11 -0.04 4.32 4.19 1bcmB1 THR 439 HG23 -0.50 -0.02 0.00 -0.04 1.22 0.66 1bcmB1 LEU 440 H -0.36 0.58 -0.29 -0.55 8.37 7.75 1bcmB1 LEU 440 HA -0.31 -0.01 0.34 -0.75 4.35 3.61 1bcmB1 LEU 440 HB2 -0.58 0.06 -0.03 -0.04 1.64 1.05 1bcmB1 LEU 440 HB3 -0.13 0.07 0.06 -0.04 1.64 1.60 1bcmB1 LEU 440 HG -0.38 -0.01 -0.11 -0.04 1.64 1.10 1bcmB1 LEU 440 HD13 0.14 -0.01 -0.13 -0.04 0.93 0.88 1bcmB1 LEU 440 HD23 -0.29 -0.01 -0.12 -0.04 0.89 0.42 1bcmB1 ALA 441 H -0.03 0.65 -0.02 -0.55 8.40 8.45 1bcmB1 ALA 441 HA -0.05 -0.03 0.32 -0.75 4.34 3.83 1bcmB1 ALA 441 HB3 0.24 0.04 0.08 -0.04 1.41 1.73 1bcmB1 GLU 442 H -0.06 0.43 -0.39 -0.55 8.60 8.03 1bcmB1 GLU 442 HA -0.00 0.02 0.47 -0.75 4.29 4.03 1bcmB1 GLU 442 HB2 -0.05 0.13 0.14 -0.04 2.09 2.26 1bcmB1 GLU 442 HB3 0.03 -0.04 0.00 -0.04 1.99 1.94 1bcmB1 GLU 442 HG2 0.02 -0.05 -0.00 -0.04 2.34 2.27 1bcmB1 GLU 442 HG3 -0.01 0.20 0.04 -0.04 2.34 2.53 1bcmB1 GLY 443 H -0.10 0.63 -0.06 -0.55 8.43 8.35 1bcmB1 GLY 443 HA2 0.07 0.07 0.43 -0.51 4.01 4.08 1bcmB1 GLY 443 HA3 -0.02 0.06 0.24 -0.51 4.01 3.78 1bcmB1 VAL 444 H -0.29 0.63 -0.07 -0.55 8.24 7.96 1bcmB1 VAL 444 HA -0.30 -0.04 0.27 -0.75 4.13 3.31 1bcmB1 VAL 444 HB -0.79 0.14 0.04 -0.04 2.12 1.47 1bcmB1 VAL 444 HG13 -0.32 -0.01 -0.17 -0.04 0.97 0.42 1bcmB1 VAL 444 HG23 -0.68 -0.00 -0.04 -0.04 0.95 0.18 1bcmB1 ALA 445 H -0.12 0.40 -0.45 -0.55 8.40 7.68 1bcmB1 ALA 445 HA 0.00 0.02 0.44 -0.75 4.34 4.05 1bcmB1 ALA 445 HB3 0.02 0.03 0.09 -0.04 1.41 1.51 1bcmB1 MET 446 H -0.12 0.57 -0.19 -0.55 8.47 8.19 1bcmB1 MET 446 HA -0.13 0.02 0.57 -0.75 4.52 4.22 1bcmB1 MET 446 HB2 -0.20 0.16 0.24 -0.04 2.15 2.32 1bcmB1 MET 446 HB3 -0.20 -0.09 0.04 -0.04 2.03 1.75 1bcmB1 MET 446 HG2 -0.01 -0.08 0.02 -0.04 2.63 2.52 1bcmB1 MET 446 HG3 0.01 0.30 0.07 -0.04 2.56 2.90 1bcmB1 MET 446 HE3 0.22 -0.02 -0.03 -0.04 2.10 2.24 1bcmB1 PHE 447 H -0.28 0.62 -0.03 -0.55 8.34 8.09 1bcmB1 PHE 447 HA -0.78 0.03 0.39 -0.75 4.62 3.50 1bcmB1 PHE 447 HB2 -0.37 -0.03 0.01 -0.04 3.15 2.72 1bcmB1 PHE 447 HB3 -0.26 0.14 0.18 -0.04 3.06 3.08 1bcmB1 PHE 447 HD2 0.01 -0.02 -0.20 -0.04 7.28 7.02 1bcmB1 PHE 447 HE2 0.11 0.14 -0.01 -0.04 7.38 7.57 1bcmB1 PHE 447 HZ 0.17 0.03 -0.22 -0.04 7.32 7.25 1bcmB1 ASN 448 H 0.07 0.51 -0.15 -0.55 8.53 8.41 1bcmB1 ASN 448 HD21 0.06 0.19 0.10 -0.04 7.03 7.34 1bcmB1 ASN 448 HD22 0.06 -0.02 -0.01 -0.04 7.74 7.74 1bcmB1 ASN 448 HA 0.19 -0.02 0.33 -0.75 4.76 4.52 1bcmB1 ASN 448 HB2 0.03 0.15 0.10 -0.04 2.88 3.13 1bcmB1 ASN 448 HB3 0.05 -0.10 -0.01 -0.04 2.79 2.69 1bcmB1 ALA 449 H -0.11 0.29 -0.48 -0.55 8.40 7.54 1bcmB1 ALA 449 HA -0.06 -0.01 0.86 -0.75 4.34 4.37 1bcmB1 ALA 449 HB3 -0.05 -0.00 0.10 -0.04 1.41 1.42 1bcmB1 ARG 450 H -0.26 0.48 -0.08 -0.55 8.46 8.06 1bcmB1 ARG 450 HA -0.11 -0.07 0.42 -0.75 4.34 3.82 1bcmB1 ARG 450 HB2 -0.20 0.09 0.17 -0.04 1.90 1.92 1bcmB1 ARG 450 HB3 -0.35 0.01 0.15 -0.04 1.80 1.57 1bcmB1 ARG 450 HG2 -0.06 -0.07 -0.02 -0.04 1.67 1.49 1bcmB1 ARG 450 HG3 -0.12 0.22 -0.09 -0.04 1.67 1.64 1bcmB1 ARG 450 HD2 -0.02 -0.05 0.07 -0.04 3.22 3.18 1bcmB1 ARG 450 HD3 0.11 -0.02 0.01 -0.04 3.22 3.29 1bcmB1 THR 451 H -0.09 0.05 0.21 -0.55 8.28 7.89 1bcmB1 THR 451 HA -0.13 0.07 0.61 -0.75 4.39 4.18 1bcmB1 THR 451 HB -0.06 0.09 0.18 -0.04 4.32 4.49 1bcmB1 THR 451 HG23 -0.05 -0.00 0.07 -0.04 1.22 1.20 1bcmB1 GLY 452 H -0.07 0.54 -0.11 -0.55 8.43 8.24 1bcmB1 GLY 452 HA2 -0.05 0.18 -0.26 -0.51 4.01 3.38 1bcmB1 GLY 452 HA3 -0.05 0.03 0.29 -0.51 4.01 3.78 1bcmB1 ARG 453 H -0.15 0.31 -0.46 -0.55 8.46 7.60 1bcmB1 ARG 453 HA -0.13 0.04 0.25 -0.75 4.34 3.74 1bcmB1 ARG 453 HB2 -0.24 0.06 0.09 -0.04 1.90 1.77 1bcmB1 ARG 453 HB3 -0.40 -0.08 -0.05 -0.04 1.80 1.22 1bcmB1 ARG 453 HG2 -0.47 0.23 -0.03 -0.04 1.67 1.36 1bcmB1 ARG 453 HG3 -1.37 -0.12 0.05 -0.04 1.67 0.20 1bcmB1 ARG 453 HD2 -0.42 -0.11 -0.06 -0.04 3.22 2.59 1bcmB1 ARG 453 HD3 -0.31 0.05 -0.17 -0.04 3.22 2.75 1bcmB1 GLU 454 H 0.06 0.21 0.17 -0.55 8.60 8.50 1bcmB1 GLU 454 HA 0.01 -0.01 0.71 -0.75 4.29 4.24 1bcmB1 GLU 454 HB2 0.15 -0.05 0.23 -0.04 2.09 2.38 1bcmB1 GLU 454 HB3 0.06 -0.00 0.15 -0.04 1.99 2.16 1bcmB1 GLU 454 HG2 0.02 0.05 0.04 -0.04 2.34 2.41 1bcmB1 GLU 454 HG3 0.04 0.12 0.15 -0.04 2.34 2.60 1bcmB1 THR 455 H -0.05 0.32 -0.14 -0.55 8.28 7.86 1bcmB1 THR 455 HA 0.01 0.23 0.83 -0.75 4.39 4.71 1bcmB1 THR 455 HB -0.10 -0.05 0.13 -0.04 4.32 4.26 1bcmB1 THR 455 HG23 -0.50 0.03 -0.13 -0.04 1.22 0.58 1bcmB1 GLU 456 H -0.01 0.19 0.16 -0.55 8.60 8.39 1bcmB1 GLU 456 HA 0.01 0.14 0.44 -0.75 4.29 4.12 1bcmB1 GLU 456 HB2 0.01 0.02 0.13 -0.04 2.09 2.22 1bcmB1 GLU 456 HB3 -0.00 -0.03 0.17 -0.04 1.99 2.09 1bcmB1 GLU 456 HG2 0.01 0.05 -0.21 -0.04 2.34 2.14 1bcmB1 GLU 456 HG3 0.01 0.02 0.04 -0.04 2.34 2.36 1bcmB1 MET 457 H -0.03 0.09 0.01 -0.55 8.47 7.99 1bcmB1 MET 457 HA -0.01 0.12 0.34 -0.75 4.52 4.22 1bcmB1 MET 457 HB2 -0.05 -0.06 0.09 -0.04 2.15 2.09 1bcmB1 MET 457 HB3 -0.02 0.04 -0.10 -0.04 2.03 1.90 1bcmB1 MET 457 HG2 -0.03 -0.05 0.06 -0.04 2.63 2.56 1bcmB1 MET 457 HG3 -0.06 0.21 0.02 -0.04 2.56 2.69 1bcmB1 MET 457 HE3 -0.00 -0.00 -0.01 -0.04 2.10 2.05 1bcmB1 CYS 458 H -0.02 -0.07 -0.42 -0.55 8.50 7.44 1bcmB1 CYS 458 HA -0.01 0.13 0.70 -0.75 4.58 4.65 1bcmB1 CYS 458 HB2 -0.04 -0.02 0.03 -0.04 2.97 2.89 1bcmB1 CYS 458 HB3 -0.04 0.11 -0.01 -0.04 2.97 2.99 1bcmB1 GLY 459 H -0.02 0.41 -0.08 -0.55 8.43 8.20 1bcmB1 GLY 459 HA2 -0.00 0.08 0.36 -0.51 4.01 3.93 1bcmB1 GLY 459 HA3 -0.01 0.06 0.31 -0.51 4.01 3.87 1bcmB1 GLY 460 H -0.02 0.18 0.04 -0.55 8.43 8.09 1bcmB1 GLY 460 HA2 -0.02 0.13 -0.41 -0.51 4.01 3.20 1bcmB1 GLY 460 HA3 -0.01 0.00 0.21 -0.51 4.01 3.70 1bcmB1 LYS 461 H -0.03 0.21 -0.72 -0.55 8.42 7.33 1bcmB1 LYS 461 HA -0.03 0.17 1.00 -0.75 4.32 4.71 1bcmB1 LYS 461 HB2 -0.02 0.08 0.14 -0.04 1.87 2.03 1bcmB1 LYS 461 HB3 -0.02 -0.09 0.03 -0.04 1.79 1.68 1bcmB1 LYS 461 HG2 -0.01 0.02 -0.06 -0.04 1.46 1.36 1bcmB1 LYS 461 HG3 -0.01 0.35 -0.17 -0.04 1.46 1.58 1bcmB1 LYS 461 HD2 -0.01 -0.00 0.01 -0.04 1.69 1.65 1bcmB1 LYS 461 HD3 -0.01 -0.07 0.01 -0.04 1.68 1.57 1bcmB1 LYS 461 HE2 -0.01 0.04 0.01 -0.04 2.99 2.99 1bcmB1 LYS 461 HE3 -0.01 -0.06 0.01 -0.04 2.99 2.89 1bcmB1 LEU 462 H -0.02 0.45 0.20 -0.55 8.37 8.44 1bcmB1 LEU 462 HA -0.03 0.11 0.58 -0.75 4.35 4.26 1bcmB1 LEU 462 HB2 -0.01 0.00 0.14 -0.04 1.64 1.74 1bcmB1 LEU 462 HB3 -0.00 -0.09 0.19 -0.04 1.64 1.70 1bcmB1 LEU 462 HG -0.01 0.09 0.13 -0.04 1.64 1.81 1bcmB1 LEU 462 HD13 0.00 0.02 0.02 -0.04 0.93 0.93 1bcmB1 LEU 462 HD23 -0.01 -0.00 -0.00 -0.04 0.89 0.83 1bcmB1 SER 463 H -0.02 0.08 0.26 -0.55 8.46 8.23 1bcmB1 SER 463 HA -0.20 0.30 0.87 -0.75 4.49 4.71 1bcmB1 SER 463 HB2 -0.13 0.23 -0.16 -0.04 3.95 3.84 1bcmB1 SER 463 HB3 -0.09 0.05 -0.09 -0.04 3.93 3.76 1bcmB1 PHE 464 H -0.26 0.41 0.15 -0.55 8.34 8.08 1bcmB1 PHE 464 HA -0.08 0.05 0.30 -0.75 4.62 4.14 1bcmB1 PHE 464 HB2 -0.09 0.15 0.19 -0.04 3.15 3.36 1bcmB1 PHE 464 HB3 -0.06 -0.10 -0.06 -0.04 3.06 2.79 1bcmB1 PHE 464 HD2 -0.11 -0.08 -0.08 -0.04 7.28 6.96 1bcmB1 PHE 464 HE2 -0.41 -0.06 -0.03 -0.04 7.38 6.84 1bcmB1 PHE 464 HZ -0.72 -0.11 -0.01 -0.04 7.32 6.45 1bcmB1 ASP 465 H 0.07 0.45 -0.18 -0.55 8.40 8.18 1bcmB1 ASP 465 HA 0.10 0.04 0.38 -0.75 4.63 4.40 1bcmB1 ASP 465 HB2 0.03 0.01 0.08 -0.04 2.71 2.79 1bcmB1 ASP 465 HB3 0.06 -0.01 -0.05 -0.04 2.70 2.66 1bcmB1 ASP 466 H 0.05 0.16 -0.13 -0.55 8.40 7.92 1bcmB1 ASP 466 HA 0.05 0.09 0.43 -0.75 4.63 4.44 1bcmB1 ASP 466 HB2 0.02 0.00 0.24 -0.04 2.71 2.93 1bcmB1 ASP 466 HB3 0.02 0.05 0.09 -0.04 2.70 2.82 1bcmB1 VAL 467 H 0.07 0.48 -0.09 -0.55 8.24 8.14 1bcmB1 VAL 467 HA 0.02 0.06 0.41 -0.75 4.13 3.87 1bcmB1 VAL 467 HB 0.02 -0.02 0.00 -0.04 2.12 2.08 1bcmB1 VAL 467 HG13 0.03 0.03 -0.13 -0.04 0.97 0.86 1bcmB1 VAL 467 HG23 0.07 0.03 -0.01 -0.04 0.95 0.99 1bcmB1 PHE 468 H 0.19 0.52 -0.20 -0.55 8.34 8.29 1bcmB1 PHE 468 HA -0.03 -0.06 0.48 -0.75 4.62 4.26 1bcmB1 PHE 468 HB2 -0.07 0.00 0.12 -0.04 3.15 3.16 1bcmB1 PHE 468 HB3 -0.03 0.13 0.13 -0.04 3.06 3.25 1bcmB1 PHE 468 HD2 -0.12 -0.04 -0.08 -0.04 7.28 7.00 1bcmB1 PHE 468 HE2 -0.45 -0.02 -0.05 -0.04 7.38 6.82 1bcmB1 PHE 468 HZ -1.33 0.10 -0.06 -0.04 7.32 5.99 1bcmB1 GLU 469 H 0.16 0.56 -0.11 -0.55 8.60 8.67 1bcmB1 GLU 469 HA 0.08 0.04 0.40 -0.75 4.29 4.06 1bcmB1 GLU 469 HB2 0.12 -0.01 0.12 -0.04 2.09 2.28 1bcmB1 GLU 469 HB3 0.08 0.12 0.23 -0.04 1.99 2.38 1bcmB1 GLU 469 HG2 0.03 0.01 -0.21 -0.04 2.34 2.14 1bcmB1 GLU 469 HG3 0.06 -0.01 -0.01 -0.04 2.34 2.33 1bcmB1 ARG 470 H 0.02 0.43 -0.21 -0.55 8.46 8.14 1bcmB1 ARG 470 HA -0.02 0.03 0.36 -0.75 4.34 3.96 1bcmB1 ARG 470 HB2 0.00 0.18 0.20 -0.04 1.90 2.24 1bcmB1 ARG 470 HB3 -0.02 0.03 0.13 -0.04 1.80 1.90 1bcmB1 ARG 470 HG2 -0.02 -0.01 -0.01 -0.04 1.67 1.59 1bcmB1 ARG 470 HG3 -0.01 -0.02 0.04 -0.04 1.67 1.64 1bcmB1 ARG 470 HD2 -0.01 -0.02 0.00 -0.04 3.22 3.15 1bcmB1 ARG 470 HD3 -0.00 -0.02 -0.01 -0.04 3.22 3.15 1bcmB1 GLU 471 H -0.06 0.68 0.04 -0.55 8.60 8.72 1bcmB1 GLU 471 HA -0.07 0.09 0.59 -0.75 4.29 4.14 1bcmB1 GLU 471 HB2 -0.10 0.01 0.18 -0.04 2.09 2.13 1bcmB1 GLU 471 HB3 -0.08 -0.15 0.07 -0.04 1.99 1.79 1bcmB1 GLU 471 HG2 -0.03 0.17 0.12 -0.04 2.34 2.55 1bcmB1 GLU 471 HG3 -0.04 -0.08 -0.01 -0.04 2.34 2.18 1bcmB1 TYR 472 H -0.27 0.68 0.03 -0.55 8.29 8.17 1bcmB1 TYR 472 HA -0.35 -0.06 0.45 -0.75 4.56 3.85 1bcmB1 TYR 472 HB2 -1.64 -0.15 0.11 -0.04 3.06 1.34 1bcmB1 TYR 472 HB3 -0.68 0.16 0.09 -0.04 2.98 2.51 1bcmB1 TYR 472 HD2 -0.19 -0.05 -0.10 -0.04 7.15 6.77 1bcmB1 TYR 472 HE2 0.07 0.04 -0.06 -0.04 6.85 6.86 1bcmB1 ALA 473 H -0.12 0.30 -0.57 -0.55 8.40 7.46 1bcmB1 ALA 473 HA -0.21 0.04 0.39 -0.75 4.34 3.81 1bcmB1 ALA 473 HB3 -0.07 0.04 0.11 -0.04 1.41 1.45 1bcmB1 ARG 474 H -0.15 0.39 -0.42 -0.55 8.46 7.72 1bcmB1 ARG 474 HA -0.10 0.10 0.66 -0.75 4.34 4.24 1bcmB1 ARG 474 HB2 -0.08 -0.02 0.10 -0.04 1.90 1.86 1bcmB1 ARG 474 HB3 -0.09 0.09 0.15 -0.04 1.80 1.91 1bcmB1 ARG 474 HG2 -0.06 -0.03 -0.09 -0.04 1.67 1.44 1bcmB1 ARG 474 HG3 -0.06 -0.02 0.08 -0.04 1.67 1.62 1bcmB1 ARG 474 HD2 -0.06 -0.00 0.02 -0.04 3.22 3.14 1bcmB1 ARG 474 HD3 -0.05 -0.02 0.00 -0.04 3.22 3.10 1bcmB1 THR 475 H -0.22 0.20 -0.12 -0.55 8.28 7.59 1bcmB1 THR 475 HA -0.09 -0.08 0.45 -0.75 4.39 3.91 1bcmB1 THR 475 HB -0.28 0.11 0.06 -0.04 4.32 4.17 1bcmB1 THR 475 HG23 -0.03 0.01 -0.13 -0.04 1.22 1.03 1bcmB1 ILE 476 H -0.07 0.05 0.20 -0.55 8.25 7.88 1bcmB1 ILE 476 HA -0.10 0.16 0.72 -0.75 4.18 4.20 1bcmB1 ILE 476 HB -0.04 -0.11 0.22 -0.04 1.89 1.92 1bcmB1 ILE 476 HG12 -0.04 -0.05 0.05 -0.04 1.49 1.41 1bcmB1 ILE 476 HG13 -0.07 0.11 -0.02 -0.04 1.21 1.19 1bcmB1 ILE 476 HG23 -0.04 0.00 -0.09 -0.04 0.93 0.76 1bcmB1 ILE 476 HD13 -0.04 -0.01 0.11 -0.04 0.88 0.90 1bcmB1 VAL 477 H -0.09 0.22 0.13 -0.55 8.24 7.94 1bcmB1 VAL 477 HA -0.07 0.21 0.79 -0.75 4.13 4.30 1bcmB1 VAL 477 HB -0.05 -0.08 -0.36 -0.04 2.12 1.59 1bcmB1 VAL 477 HG13 -0.01 0.05 -0.40 -0.04 0.97 0.56 1bcmB1 VAL 477 HG23 -0.01 0.03 -0.28 -0.04 0.95 0.64 1bcmB1 ARG 478 H -0.07 0.43 0.12 -0.55 8.46 8.38 1bcmB1 ARG 478 HA -0.04 0.11 0.84 -0.75 4.34 4.49 1bcmB1 ARG 478 HB2 -0.05 0.15 0.11 -0.04 1.90 2.07 1bcmB1 ARG 478 HB3 -0.04 0.01 -0.08 -0.04 1.80 1.65 1bcmB1 ARG 478 HG2 -0.03 -0.01 0.03 -0.04 1.67 1.61 1bcmB1 ARG 478 HG3 -0.03 0.01 -0.20 -0.04 1.67 1.41 1bcmB1 ARG 478 HD2 -0.02 0.05 -0.04 -0.04 3.22 3.17 1bcmB1 ARG 478 HD3 -0.02 -0.04 -0.02 -0.04 3.22 3.10 1bcmB1 LYS 479 H -0.04 0.11 0.10 -0.55 8.42 8.04 1bcmB1 LYS 479 HA -0.05 0.16 0.64 -0.75 4.32 4.31 1bcmB1 LYS 479 HB2 -0.04 -0.10 0.11 -0.04 1.87 1.81 1bcmB1 LYS 479 HB3 -0.05 0.12 0.01 -0.04 1.79 1.83 1bcmB1 LYS 479 HG2 -0.02 -0.06 -0.07 -0.04 1.46 1.27 1bcmB1 LYS 479 HG3 -0.03 -0.03 -0.01 -0.04 1.46 1.35 1bcmB1 LYS 479 HD2 -0.05 0.12 -0.01 -0.04 1.69 1.70 1bcmB1 LYS 479 HD3 -0.03 -0.05 -0.17 -0.04 1.68 1.39 1bcmB1 LYS 479 HE2 -0.03 -0.07 -0.05 -0.04 2.99 2.80 1bcmB1 LYS 479 HE3 -0.03 0.23 -0.26 -0.04 2.99 2.88 1bcmB1 PRO 480 HA -0.04 0.02 0.42 -0.51 4.44 4.33 1bcmB1 PRO 480 HB2 -0.06 -0.04 -0.05 -0.04 2.28 2.10 1bcmB1 PRO 480 HB3 -0.06 0.06 0.02 -0.04 2.02 1.99 1bcmB1 PRO 480 HG2 -0.08 -0.01 -0.05 -0.04 2.03 1.85 1bcmB1 PRO 480 HG3 -0.10 0.02 -0.22 -0.04 2.03 1.68 1bcmB1 PRO 480 HD2 -0.08 0.14 0.22 -0.04 3.68 3.92 1bcmB1 PRO 480 HD3 -0.09 0.19 0.19 -0.04 3.65 3.89 1bcmB1 THR 481 H -0.04 0.09 0.16 -0.55 8.28 7.94 1bcmB1 THR 481 HA -0.05 0.23 0.60 -0.75 4.39 4.42 1bcmB1 THR 481 HB -0.05 -0.04 0.17 -0.04 4.32 4.36 1bcmB1 THR 481 HG23 -0.03 0.06 0.07 -0.04 1.22 1.28 1bcmB1 GLU 482 H -0.08 0.21 0.16 -0.55 8.60 8.34 1bcmB1 GLU 482 HA -0.12 0.17 0.33 -0.75 4.29 3.92 1bcmB1 GLU 482 HB2 -0.14 -0.02 0.06 -0.04 2.09 1.95 1bcmB1 GLU 482 HB3 -0.17 0.03 0.05 -0.04 1.99 1.86 1bcmB1 GLU 482 HG2 -0.07 -0.01 0.10 -0.04 2.34 2.32 1bcmB1 GLU 482 HG3 -0.07 0.03 0.03 -0.04 2.34 2.29 1bcmB1 GLU 483 H -0.10 0.06 -0.22 -0.55 8.60 7.79 1bcmB1 GLU 483 HA -0.14 0.13 0.51 -0.75 4.29 4.03 1bcmB1 GLU 483 HB2 -0.06 -0.02 0.04 -0.04 2.09 2.02 1bcmB1 GLU 483 HB3 -0.03 0.08 -0.05 -0.04 1.99 1.95 1bcmB1 GLU 483 HG2 -0.17 -0.06 -0.03 -0.04 2.34 2.04 1bcmB1 GLU 483 HG3 -0.06 0.05 0.00 -0.04 2.34 2.29 1bcmB1 GLN 484 H -0.06 0.03 -0.27 -0.55 8.47 7.63 1bcmB1 GLN 484 HE21 0.01 0.13 0.02 -0.04 6.97 7.09 1bcmB1 GLN 484 HE22 0.02 0.01 -0.01 -0.04 7.69 7.67 1bcmB1 GLN 484 HA -0.02 0.10 0.36 -0.75 4.36 4.05 1bcmB1 GLN 484 HB2 -0.04 0.06 0.08 -0.04 2.15 2.22 1bcmB1 GLN 484 HB3 -0.01 0.09 -0.07 -0.04 2.02 1.99 1bcmB1 GLN 484 HG2 -0.00 0.07 0.01 -0.04 2.40 2.44 1bcmB1 GLN 484 HG3 -0.02 -0.11 0.06 -0.04 2.39 2.28 1bcmB1 LYS 485 H -0.08 0.36 -0.40 -0.55 8.42 7.74 1bcmB1 LYS 485 HA -0.05 0.10 0.44 -0.75 4.32 4.05 1bcmB1 LYS 485 HB2 -0.12 0.07 0.05 -0.04 1.87 1.82 1bcmB1 LYS 485 HB3 -0.11 -0.03 -0.10 -0.04 1.79 1.51 1bcmB1 LYS 485 HG2 -0.08 0.00 -0.04 -0.04 1.46 1.30 1bcmB1 LYS 485 HG3 -0.08 0.04 -0.13 -0.04 1.46 1.25 1bcmB1 LYS 485 HD2 -0.08 -0.06 -0.07 -0.04 1.69 1.45 1bcmB1 LYS 485 HD3 -0.08 0.05 -0.05 -0.04 1.68 1.56 1bcmB1 LYS 485 HE2 -0.08 0.17 -0.39 -0.04 2.99 2.65 1bcmB1 LYS 485 HE3 -0.10 -0.11 -0.15 -0.04 2.99 2.59 1bcmB1 ARG 486 H -0.15 0.35 -0.20 -0.55 8.46 7.91 1bcmB1 ARG 486 HA -0.18 0.05 0.40 -0.75 4.34 3.85 1bcmB1 ARG 486 HB2 -0.07 0.05 0.06 -0.04 1.90 1.89 1bcmB1 ARG 486 HB3 -0.05 -0.04 -0.02 -0.04 1.80 1.66 1bcmB1 ARG 486 HG2 -0.84 -0.04 -0.04 -0.04 1.67 0.71 1bcmB1 ARG 486 HG3 -0.38 0.25 0.09 -0.04 1.67 1.58 1bcmB1 ARG 486 HD2 -0.35 -0.03 -0.06 -0.04 3.22 2.74 1bcmB1 ARG 486 HD3 -0.29 -0.05 -0.06 -0.04 3.22 2.78 1bcmB1 MET 487 H -0.07 0.43 -0.37 -0.55 8.47 7.91 1bcmB1 MET 487 HA -0.12 0.05 0.41 -0.75 4.52 4.11 1bcmB1 MET 487 HB2 -0.03 0.10 0.04 -0.04 2.15 2.22 1bcmB1 MET 487 HB3 -0.04 -0.05 0.04 -0.04 2.03 1.94 1bcmB1 MET 487 HG2 -0.05 0.26 0.02 -0.04 2.63 2.83 1bcmB1 MET 487 HG3 -0.03 -0.07 -0.06 -0.04 2.56 2.37 1bcmB1 MET 487 HE3 -0.06 -0.00 -0.02 -0.04 2.10 1.98 1bcmB1 LEU 488 H -0.03 0.23 -0.67 -0.55 8.37 7.35 1bcmB1 LEU 488 HA 0.05 0.04 0.62 -0.75 4.35 4.30 1bcmB1 LEU 488 HB2 0.02 0.18 0.10 -0.04 1.64 1.90 1bcmB1 LEU 488 HB3 0.10 -0.07 0.02 -0.04 1.64 1.65 1bcmB1 LEU 488 HG 0.09 0.16 -0.05 -0.04 1.64 1.80 1bcmB1 LEU 488 HD13 0.15 -0.02 -0.08 -0.04 0.93 0.94 1bcmB1 LEU 488 HD23 0.27 -0.01 -0.05 -0.04 0.89 1.06 1bcmB1 LEU 489 H -0.05 0.20 -0.45 -0.55 8.37 7.52 1bcmB1 LEU 489 HA -0.06 -0.02 0.39 -0.75 4.35 3.91 1bcmB1 LEU 489 HB2 -0.05 0.18 -0.03 -0.04 1.64 1.70 1bcmB1 LEU 489 HB3 -0.07 0.07 -0.05 -0.04 1.64 1.55 1bcmB1 LEU 489 HG -0.06 0.19 0.02 -0.04 1.64 1.75 1bcmB1 LEU 489 HD13 0.04 -0.04 -0.19 -0.04 0.93 0.71 1bcmB1 LEU 489 HD23 0.00 -0.03 -0.16 -0.04 0.89 0.66 1bcmB1 LEU 490 H -0.33 0.35 0.25 -0.55 8.37 8.10 1bcmB1 LEU 490 HA -0.15 0.15 0.52 -0.75 4.35 4.12 1bcmB1 LEU 490 HB2 -1.36 -0.04 0.10 -0.04 1.64 0.30 1bcmB1 LEU 490 HB3 -0.36 0.02 -0.05 -0.04 1.64 1.21 1bcmB1 LEU 490 HG -0.24 0.02 0.09 -0.04 1.64 1.47 1bcmB1 LEU 490 HD13 -0.21 -0.03 -0.02 -0.04 0.93 0.63 1bcmB1 LEU 490 HD23 -0.02 0.01 -0.02 -0.04 0.89 0.82 1bcmB1 PRO 491 HA 0.03 0.13 0.57 -0.51 4.44 4.66 1bcmB1 PRO 491 HB2 0.01 0.01 0.00 -0.04 2.28 2.26 1bcmB1 PRO 491 HB3 -0.04 0.09 0.03 -0.04 2.02 2.07 1bcmB1 PRO 491 HG2 0.04 -0.13 0.29 -0.04 2.03 2.18 1bcmB1 PRO 491 HG3 -0.01 0.01 0.07 -0.04 2.03 2.06 1bcmB1 PRO 491 HD2 -0.03 0.01 0.22 -0.04 3.68 3.84 1bcmB1 PRO 491 HD3 -0.05 0.29 0.23 -0.04 3.65 4.08 1bcmB1 ALA 492 H 0.20 0.62 0.34 -0.55 8.40 9.02 1bcmB1 ALA 492 HA 0.34 0.08 0.82 -0.75 4.34 4.82 1bcmB1 ALA 492 HB3 0.33 -0.03 0.13 -0.04 1.41 1.80 1bcmB1 GLU 493 H 0.19 0.71 0.31 -0.55 8.60 9.26 1bcmB1 GLU 493 HA 0.07 0.04 0.56 -0.75 4.29 4.20 1bcmB1 GLU 493 HB2 0.11 0.05 0.08 -0.04 2.09 2.29 1bcmB1 GLU 493 HB3 0.06 0.04 -0.02 -0.04 1.99 2.04 1bcmB1 GLU 493 HG2 0.06 -0.02 -0.03 -0.04 2.34 2.31 1bcmB1 GLU 493 HG3 0.08 0.01 -0.30 -0.04 2.34 2.09 1bcmB1 ALA 494 H 0.03 0.06 0.11 -0.55 8.40 8.05 1bcmB1 ALA 494 HA -0.02 0.16 0.35 -0.75 4.34 4.08 1bcmB1 ALA 494 HB3 -0.00 -0.01 -0.02 -0.04 1.41 1.34 1bcmB1 VAL 495 H -0.09 0.53 0.33 -0.55 8.24 8.46 1bcmB1 VAL 495 HA -0.00 0.19 0.94 -0.75 4.13 4.49 1bcmB1 VAL 495 HB 0.02 -0.02 0.04 -0.04 2.12 2.11 1bcmB1 VAL 495 HG13 0.01 0.06 -0.01 -0.04 0.97 0.98 1bcmB1 VAL 495 HG23 -0.31 -0.00 -0.05 -0.04 0.95 0.55 1bcmB1 ASN 496 H 0.02 0.15 0.16 -0.55 8.53 8.31 1bcmB1 ASN 496 HD21 0.01 -0.00 -0.02 -0.04 7.03 6.98 1bcmB1 ASN 496 HD22 0.02 -0.00 0.00 -0.04 7.74 7.72 1bcmB1 ASN 496 HA -0.01 0.21 0.85 -0.75 4.76 5.06 1bcmB1 ASN 496 HB2 0.03 -0.06 0.19 -0.04 2.88 3.00 1bcmB1 ASN 496 HB3 0.02 0.08 0.00 -0.04 2.79 2.85 1bcmB1 VAL 497 H -0.02 0.64 0.32 -0.55 8.24 8.63 1bcmB1 VAL 497 HA 0.13 0.01 0.55 -0.75 4.13 4.06 1bcmB1 VAL 497 HB -0.01 0.15 -0.11 -0.04 2.12 2.12 1bcmB1 VAL 497 HG13 0.09 0.02 -0.25 -0.04 0.97 0.79 1bcmB1 VAL 497 HG23 -0.17 -0.04 -0.26 -0.04 0.95 0.45 1bcmB1 SER 498 H 0.11 0.56 0.35 -0.55 8.46 8.93 1bcmB1 SER 498 HA 0.04 0.10 0.50 -0.75 4.49 4.38 1bcmB1 SER 498 HB2 0.04 -0.04 0.16 -0.04 3.95 4.07 1bcmB1 SER 498 HB3 0.06 0.13 0.19 -0.04 3.93 4.27 1bcmB1 ARG 499 H 0.03 0.14 0.19 -0.55 8.46 8.27 1bcmB1 ARG 499 HA 0.03 0.23 0.35 -0.75 4.34 4.20 1bcmB1 LYS 500 H 0.05 -0.01 -0.43 -0.55 8.42 7.49 1bcmB1 LYS 500 HA 0.07 0.15 0.48 -0.75 4.32 4.26 1bcmB1 GLY 501 H 0.08 0.46 -0.58 -0.55 8.43 7.84 1bcmB1 GLY 501 HA2 0.05 0.10 0.12 -0.51 4.01 3.77 1bcmB1 GLY 501 HA3 0.06 0.05 0.48 -0.51 4.01 4.10 1bcmB1 GLU 502 H 0.14 0.17 0.00 -0.55 8.60 8.37 1bcmB1 GLU 502 HA 0.17 0.17 0.80 -0.75 4.29 4.68 1bcmB1 GLU 502 HB2 0.03 0.10 0.07 -0.04 2.09 2.25 1bcmB1 GLU 502 HB3 0.25 0.04 -0.12 -0.04 1.99 2.12 1bcmB1 GLU 502 HG2 0.12 -0.10 -0.35 -0.04 2.34 1.97 1bcmB1 GLU 502 HG3 0.06 -0.07 -0.12 -0.04 2.34 2.17 1bcmB1 PHE 503 H -0.17 0.49 0.26 -0.55 8.34 8.37 1bcmB1 PHE 503 HA 0.02 0.16 0.81 -0.75 4.62 4.85 1bcmB1 PHE 503 HB2 0.02 0.03 -0.02 -0.04 3.15 3.14 1bcmB1 PHE 503 HB3 0.02 -0.00 -0.24 -0.04 3.06 2.80 1bcmB1 PHE 503 HD2 0.04 0.05 -0.35 -0.04 7.28 6.97 1bcmB1 PHE 503 HE2 -0.03 -0.00 -0.27 -0.04 7.38 7.04 1bcmB1 PHE 503 HZ -0.19 -0.00 -0.26 -0.04 7.32 6.83 1bcmB1 THR 504 H 0.19 0.19 0.18 -0.55 8.28 8.29 1bcmB1 THR 504 HA -0.14 0.40 1.09 -0.75 4.39 4.98 1bcmB1 THR 504 HB 0.03 -0.03 0.06 -0.04 4.32 4.34 1bcmB1 THR 504 HG23 -0.04 0.01 -0.20 -0.04 1.22 0.95 1bcmB1 LEU 505 H -0.12 0.68 0.21 -0.55 8.37 8.60 1bcmB1 LEU 505 HA -0.12 0.12 0.81 -0.75 4.35 4.40 1bcmB1 LEU 505 HB2 0.05 0.01 0.04 -0.04 1.64 1.70 1bcmB1 LEU 505 HB3 -0.41 0.01 -0.05 -0.04 1.64 1.15 1bcmB1 LEU 505 HG 0.33 -0.03 -0.40 -0.04 1.64 1.50 1bcmB1 LEU 505 HD13 -0.20 0.00 -0.15 -0.04 0.93 0.54 1bcmB1 LEU 505 HD23 -0.31 0.05 0.03 -0.04 0.89 0.61 1bcmB1 LYS 506 H -0.01 0.17 0.05 -0.55 8.42 8.07 1bcmB1 LYS 506 HA 0.04 0.19 0.87 -0.75 4.32 4.67 1bcmB1 LYS 506 HB2 0.10 0.05 0.09 -0.04 1.87 2.06 1bcmB1 LYS 506 HB3 0.06 -0.01 0.10 -0.04 1.79 1.89 1bcmB1 LYS 506 HG2 0.10 -0.02 0.13 -0.04 1.46 1.62 1bcmB1 LYS 506 HG3 0.25 -0.04 0.17 -0.04 1.46 1.81 1bcmB1 LYS 506 HD2 0.10 0.02 -0.02 -0.04 1.69 1.75 1bcmB1 LYS 506 HD3 0.08 0.01 0.01 -0.04 1.68 1.74 1bcmB1 LYS 506 HE2 0.12 0.01 0.03 -0.04 2.99 3.11 1bcmB1 LYS 506 HE3 0.18 -0.04 -0.05 -0.04 2.99 3.03 1bcmB1 VAL 507 H 0.09 0.43 0.24 -0.55 8.24 8.44 1bcmB1 VAL 507 HA 0.45 0.11 0.57 -0.75 4.13 4.51 1bcmB1 VAL 507 HB 0.10 -0.00 0.07 -0.04 2.12 2.24 1bcmB1 VAL 507 HG13 0.16 0.01 -0.11 -0.04 0.97 0.99 1bcmB1 VAL 507 HG23 0.14 0.01 -0.07 -0.04 0.95 0.99 1bcmB1 GLY 508 H 0.15 0.35 0.07 -0.55 8.43 8.45 1bcmB1 GLY 508 HA2 0.10 0.18 0.07 -0.51 4.01 3.85 1bcmB1 GLY 508 HA3 0.09 0.02 0.30 -0.51 4.01 3.91 1bcmB1 GLY 509 H 0.06 0.18 0.06 -0.55 8.43 8.19 1bcmB1 GLY 509 HA2 0.03 0.04 0.36 -0.51 4.01 3.93 1bcmB1 GLY 509 HA3 0.01 0.11 0.45 -0.51 4.01 4.07 1bcmB1 SER 510 H 0.04 0.50 0.42 -0.55 8.46 8.87 1bcmB1 SER 510 HA 0.20 0.11 0.68 -0.75 4.49 4.72 1bcmB1 SER 510 HB2 0.24 -0.13 0.19 -0.04 3.95 4.21 1bcmB1 SER 510 HB3 0.01 -0.00 0.15 -0.04 3.93 4.05 1bcmB1 LEU 511 H 0.20 0.31 -0.47 -0.55 8.37 7.86 1bcmB1 LEU 511 HA 0.27 0.06 0.73 -0.75 4.35 4.65 1bcmB1 LEU 511 HB2 0.18 0.09 -0.04 -0.04 1.64 1.84 1bcmB1 LEU 511 HB3 0.08 0.07 -0.01 -0.04 1.64 1.75 1bcmB1 LEU 511 HG 0.39 -0.10 -0.14 -0.04 1.64 1.76 1bcmB1 LEU 511 HD13 0.24 0.01 0.03 -0.04 0.93 1.16 1bcmB1 LEU 511 HD23 0.08 0.00 -0.01 -0.04 0.89 0.92 1bcmB1 LYS 512 H 0.05 0.04 0.00 -0.55 8.42 7.96 1bcmB1 LYS 512 HA 0.11 0.15 0.40 -0.75 4.32 4.23 1bcmB1 LYS 512 HB2 0.10 -0.00 0.16 -0.04 1.87 2.08 1bcmB1 LYS 512 HB3 0.01 -0.06 0.08 -0.04 1.79 1.77 1bcmB1 LYS 512 HG2 0.04 0.25 -0.13 -0.04 1.46 1.58 1bcmB1 LYS 512 HG3 0.06 -0.01 0.10 -0.04 1.46 1.57 1bcmB1 LYS 512 HD2 0.01 -0.06 0.01 -0.04 1.69 1.61 1bcmB1 LYS 512 HD3 0.02 0.01 0.01 -0.04 1.68 1.68 1bcmB1 LYS 512 HE2 0.03 -0.04 0.03 -0.04 2.99 2.98 1bcmB1 LYS 512 HE3 0.05 0.02 0.05 -0.04 2.99 3.06 1bcmB1 GLY 513 H 0.07 0.07 0.15 -0.55 8.43 8.17 1bcmB1 GLY 513 HA2 0.07 0.26 0.37 -0.51 4.01 4.20 1bcmB1 GLY 513 HA3 0.06 -0.04 0.34 -0.51 4.01 3.85 1bcmB1 ALA 514 H 0.06 0.61 0.31 -0.55 8.40 8.83 1bcmB1 ALA 514 HA 0.01 0.04 0.40 -0.75 4.34 4.03 1bcmB1 ALA 514 HB3 0.01 0.04 -0.09 -0.04 1.41 1.33 1bcmB1 LYS 515 H -0.03 0.23 0.02 -0.55 8.42 8.09 1bcmB1 LYS 515 HA -0.03 0.18 0.95 -0.75 4.32 4.67 1bcmB1 LYS 515 HB2 -0.01 -0.01 0.00 -0.04 1.87 1.80 1bcmB1 LYS 515 HB3 -0.04 -0.00 0.21 -0.04 1.79 1.92 1bcmB1 LYS 515 HG2 -0.03 0.02 -0.03 -0.04 1.46 1.37 1bcmB1 LYS 515 HG3 -0.01 -0.01 -0.01 -0.04 1.46 1.38 1bcmB1 LYS 515 HD2 -0.05 -0.01 -0.02 -0.04 1.69 1.57 1bcmB1 LYS 515 HD3 -0.08 0.03 -0.23 -0.04 1.68 1.36 1bcmB1 LYS 515 HE2 -0.03 -0.02 -0.08 -0.04 2.99 2.82 1bcmB1 LYS 515 HE3 -0.02 -0.00 -0.04 -0.04 2.99 2.89 1bcmB1 ASN 516 H -0.11 0.49 0.16 -0.55 8.53 8.51 1bcmB1 ASN 516 HD21 -0.02 0.01 -0.10 -0.04 7.03 6.88 1bcmB1 ASN 516 HD22 -0.11 0.02 -0.05 -0.04 7.74 7.56 1bcmB1 ASN 516 HA -0.24 0.11 0.77 -0.75 4.76 4.65 1bcmB1 ASN 516 HB2 -0.37 -0.02 0.04 -0.04 2.88 2.50 1bcmB1 ASN 516 HB3 -0.63 0.05 -0.02 -0.04 2.79 2.14 1bcmB1 VAL 517 H -0.41 0.19 0.20 -0.55 8.24 7.67 1bcmB1 VAL 517 HA -0.41 0.35 0.99 -0.75 4.13 4.31 1bcmB1 VAL 517 HB -0.20 -0.08 0.14 -0.04 2.12 1.94 1bcmB1 VAL 517 HG13 -0.13 0.02 -0.10 -0.04 0.97 0.71 1bcmB1 VAL 517 HG23 -0.14 0.02 -0.19 -0.04 0.95 0.60 1bcmB1 TYR 518 H -0.60 0.54 0.29 -0.55 8.29 7.98 1bcmB1 TYR 518 HA -0.18 0.23 1.03 -0.75 4.56 4.88 1bcmB1 TYR 518 HB2 -1.03 -0.10 -0.12 -0.04 3.06 1.76 1bcmB1 TYR 518 HB3 -0.26 0.10 -0.11 -0.04 2.98 2.66 1bcmB1 TYR 518 HD2 -0.69 0.05 -0.43 -0.04 7.15 6.05 1bcmB1 TYR 518 HE2 -0.16 0.05 -0.27 -0.04 6.85 6.43 1bcmB1 TYR 519 H 0.10 0.51 0.24 -0.55 8.29 8.59 1bcmB1 TYR 519 HA 0.01 0.21 0.82 -0.75 4.56 4.84 1bcmB1 TYR 519 HB2 -0.04 0.05 -0.13 -0.04 3.06 2.89 1bcmB1 TYR 519 HB3 -0.04 -0.04 -0.15 -0.04 2.98 2.70 1bcmB1 TYR 519 HD2 -0.01 0.02 -0.26 -0.04 7.15 6.86 1bcmB1 TYR 519 HE2 -0.00 0.11 -0.01 -0.04 6.85 6.90 1bcmB1 ASN 520 H -0.63 0.67 0.21 -0.55 8.53 8.24 1bcmB1 ASN 520 HD21 -0.11 0.02 -0.01 -0.04 7.03 6.89 1bcmB1 ASN 520 HD22 -0.14 -0.04 -0.24 -0.04 7.74 7.28 1bcmB1 ASN 520 HA -0.59 0.05 0.52 -0.75 4.76 3.98 1bcmB1 ASN 520 HB2 -0.15 0.15 0.00 -0.04 2.88 2.84 1bcmB1 ASN 520 HB3 -0.17 -0.05 -0.09 -0.04 2.79 2.44 1bcmB1 MET 521 H -0.43 0.21 0.15 -0.55 8.47 7.85 1bcmB1 MET 521 HA -0.17 0.15 0.40 -0.75 4.52 4.14 1bcmB1 MET 521 HB2 -0.01 0.06 0.17 -0.04 2.15 2.33 1bcmB1 MET 521 HB3 -0.07 -0.03 0.16 -0.04 2.03 2.05 1bcmB1 MET 521 HG2 -0.02 -0.00 -0.12 -0.04 2.63 2.45 1bcmB1 MET 521 HG3 0.02 0.03 0.07 -0.04 2.56 2.63 1bcmB1 MET 521 HE3 0.03 0.01 0.00 -0.04 2.10 2.10 1bcmB1 ALA 522 H -0.14 0.10 -0.17 -0.55 8.40 7.64 1bcmB1 ALA 522 HA -0.07 0.04 0.26 -0.75 4.34 3.82 1bcmB1 ALA 522 HB3 -0.12 0.02 -0.01 -0.04 1.41 1.27 1bcmB1 LEU 523 H -0.14 0.44 -0.65 -0.55 8.37 7.47 1bcmB1 LEU 523 HA -0.07 -0.01 0.38 -0.75 4.35 3.89 1bcmB1 LEU 523 HB2 -0.08 0.16 0.09 -0.04 1.64 1.77 1bcmB1 LEU 523 HB3 -0.02 0.01 -0.07 -0.04 1.64 1.52 1bcmB1 LEU 523 HG -0.10 -0.10 -0.14 -0.04 1.64 1.25 1bcmB1 LEU 523 HD13 0.05 -0.01 -0.17 -0.04 0.93 0.75 1bcmB1 LEU 523 HD23 -0.07 -0.02 -0.19 -0.04 0.89 0.57 1bcmB1 MET 524 H -0.05 0.58 0.05 -0.55 8.47 8.50 1bcmB1 MET 524 HA 0.00 0.15 0.53 -0.75 4.52 4.44 1bcmB1 MET 524 HB2 0.00 -0.06 0.11 -0.04 2.15 2.16 1bcmB1 MET 524 HB3 0.01 -0.01 -0.00 -0.04 2.03 1.99 1bcmB1 MET 524 HG2 0.05 0.14 -0.16 -0.04 2.63 2.62 1bcmB1 MET 524 HG3 0.02 -0.03 -0.01 -0.04 2.56 2.50 1bcmB1 MET 524 HE3 0.16 -0.00 0.04 -0.04 2.10 2.26 1bcmB1 ASN 525 H -0.03 0.16 -0.07 -0.55 8.53 8.04 1bcmB1 ASN 525 HD21 -0.02 -0.04 -0.08 -0.04 7.03 6.86 1bcmB1 ASN 525 HD22 -0.03 -0.01 -0.05 -0.04 7.74 7.61 1bcmB1 ASN 525 HA -0.01 0.03 0.42 -0.75 4.76 4.44 1bcmB1 ASN 525 HB2 -0.04 0.06 0.01 -0.04 2.88 2.86 1bcmB1 ASN 525 HB3 -0.02 -0.03 0.04 -0.04 2.79 2.73 1bcmB1 ALA 526 H -0.04 0.19 -0.53 -0.55 8.40 7.47 1bcmB1 ALA 526 HA -0.03 0.07 0.70 -0.75 4.34 4.33 1bcmB1 ALA 526 HB3 -0.05 -0.01 0.07 -0.04 1.41 1.38 1bcmB1 GLY 527 H -0.02 0.08 0.06 -0.55 8.43 8.00 1bcmB1 GLY 527 HA2 -0.01 0.31 0.70 -0.51 4.01 4.50 1bcmB1 GLY 527 HA3 -0.01 -0.05 0.36 -0.51 4.01 3.80 1bcmB1 VAL 528 H -0.03 0.28 -0.72 -0.55 8.24 7.22 1bcmB1 VAL 528 HA -0.02 -0.07 0.47 -0.75 4.13 3.75 1bcmB1 VAL 528 HB -0.05 -0.08 -0.00 -0.04 2.12 1.95 1bcmB1 VAL 528 HG13 -0.05 0.07 -0.04 -0.04 0.97 0.91 1bcmB1 VAL 528 HG23 -0.06 -0.04 -0.23 -0.04 0.95 0.58 1bcmB1 LYS 529 H -0.02 0.03 0.27 -0.55 8.42 8.14 1bcmB1 LYS 529 HA -0.01 0.30 0.83 -0.75 4.32 4.69 1bcmB1 LYS 530 H -0.02 0.04 0.23 -0.55 8.42 8.11 1bcmB1 LYS 530 HA -0.05 0.39 1.09 -0.75 4.32 4.99 1bcmB1 LYS 530 HB2 -0.02 -0.09 0.09 -0.04 1.87 1.81 1bcmB1 LYS 530 HB3 -0.03 0.02 -0.06 -0.04 1.79 1.69 1bcmB1 LYS 530 HG2 -0.01 0.06 -0.24 -0.04 1.46 1.23 1bcmB1 LYS 530 HG3 -0.01 -0.08 -0.25 -0.04 1.46 1.08 1bcmB1 LYS 530 HD2 -0.00 -0.03 -0.05 -0.04 1.69 1.56 1bcmB1 LYS 530 HD3 -0.00 0.02 -0.12 -0.04 1.68 1.54 1bcmB1 LYS 530 HE2 0.00 0.02 -0.10 -0.04 2.99 2.87 1bcmB1 LYS 530 HE3 0.00 -0.01 -0.07 -0.04 2.99 2.87 1bcmB1 VAL 531 H -0.13 0.59 0.26 -0.55 8.24 8.41 1bcmB1 VAL 531 HA -0.07 0.15 0.87 -0.75 4.13 4.32 1bcmB1 VAL 531 HB -0.19 -0.01 -0.28 -0.04 2.12 1.59 1bcmB1 VAL 531 HG13 -0.56 0.00 -0.32 -0.04 0.97 0.05 1bcmB1 VAL 531 HG23 -0.12 -0.00 -0.11 -0.04 0.95 0.68 1bcmB1 VAL 532 H -0.01 0.69 0.21 -0.55 8.24 8.58 1bcmB1 VAL 532 HA -0.01 0.13 0.66 -0.75 4.13 4.15 1bcmB1 VAL 532 HB 0.08 -0.00 -0.03 -0.04 2.12 2.12 1bcmB1 VAL 532 HG13 0.03 0.08 -0.19 -0.04 0.97 0.85 1bcmB1 VAL 532 HG23 0.02 -0.02 -0.14 -0.04 0.95 0.77 1bcmB1 VAL 533 H 0.04 0.26 0.02 -0.55 8.24 8.01 1bcmB1 VAL 533 HA 0.10 0.37 1.07 -0.75 4.13 4.92 1bcmB1 VAL 533 HB 0.03 -0.00 0.04 -0.04 2.12 2.15 1bcmB1 VAL 533 HG13 0.08 -0.02 -0.29 -0.04 0.97 0.70 1bcmB1 VAL 533 HG23 -0.15 0.00 -0.30 -0.04 0.95 0.47 1bcmB1 ARG 534 H 0.25 0.69 0.31 -0.55 8.46 9.16 1bcmB1 ARG 534 HA 0.10 0.42 0.89 -0.75 4.34 5.00 1bcmB1 ARG 534 HB2 0.27 -0.09 0.11 -0.04 1.90 2.15 1bcmB1 ARG 534 HB3 0.05 0.08 -0.08 -0.04 1.80 1.82 1bcmB1 ARG 534 HG2 -0.08 0.05 -0.24 -0.04 1.67 1.35 1bcmB1 ARG 534 HG3 -0.10 -0.08 -0.28 -0.04 1.67 1.17 1bcmB1 ARG 534 HD2 -1.00 -0.12 -0.20 -0.04 3.22 1.86 1bcmB1 ARG 534 HD3 -0.23 0.33 -0.17 -0.04 3.22 3.11 1bcmB1 PHE 535 H -0.11 0.56 0.22 -0.55 8.34 8.46 1bcmB1 PHE 535 HA 0.10 0.19 0.94 -0.75 4.62 5.10 1bcmB1 PHE 535 HB2 0.01 -0.02 -0.04 -0.04 3.15 3.05 1bcmB1 PHE 535 HB3 0.00 0.02 -0.25 -0.04 3.06 2.78 1bcmB1 PHE 535 HD2 0.03 0.02 -0.34 -0.04 7.28 6.94 1bcmB1 PHE 535 HE2 -0.20 -0.02 -0.18 -0.04 7.38 6.94 1bcmB1 PHE 535 HZ -0.07 -0.01 -0.15 -0.04 7.32 7.05 1bcmB1 ASP 536 H 0.23 0.32 0.07 -0.55 8.40 8.47 1bcmB1 ASP 536 HA -0.03 0.20 0.78 -0.75 4.63 4.83 1bcmB1 ASP 536 HB2 0.07 0.13 -0.04 -0.04 2.71 2.83 1bcmB1 ASP 536 HB3 0.09 -0.07 0.16 -0.04 2.70 2.84 1bcmB1 PRO 537 HA 0.19 0.10 0.38 -0.51 4.44 4.60 1bcmB1 PRO 537 HB2 0.18 0.01 0.08 -0.04 2.28 2.51 1bcmB1 PRO 537 HB3 0.20 0.06 0.07 -0.04 2.02 2.30 1bcmB1 PRO 537 HG2 0.12 0.03 0.05 -0.04 2.03 2.19 1bcmB1 PRO 537 HG3 -0.27 0.07 0.04 -0.04 2.03 1.83 1bcmB1 PRO 537 HD2 0.05 0.11 0.19 -0.04 3.68 3.98 1bcmB1 PRO 537 HD3 -0.16 0.23 0.12 -0.04 3.65 3.80 1bcmB1 GLN 538 H 0.11 0.08 -0.32 -0.55 8.47 7.80 1bcmB1 GLN 538 HE21 0.05 0.05 0.03 -0.04 6.97 7.06 1bcmB1 GLN 538 HE22 0.15 -0.03 0.04 -0.04 7.69 7.80 1bcmB1 GLN 538 HA 0.08 0.09 0.34 -0.75 4.36 4.12 1bcmB1 GLN 538 HB2 0.08 -0.00 0.03 -0.04 2.15 2.22 1bcmB1 GLN 538 HB3 0.10 0.06 0.02 -0.04 2.02 2.16 1bcmB1 GLN 538 HG2 0.12 0.01 0.02 -0.04 2.40 2.52 1bcmB1 GLN 538 HG3 0.12 -0.06 0.04 -0.04 2.39 2.45 1bcmB1 GLN 539 H 0.08 0.23 -0.17 -0.55 8.47 8.07 1bcmB1 GLN 539 HE21 0.06 0.05 -0.08 -0.04 6.97 6.95 1bcmB1 GLN 539 HE22 0.06 -0.09 -0.17 -0.04 7.69 7.45 1bcmB1 GLN 539 HA -0.16 0.21 0.80 -0.75 4.36 4.45 1bcmB1 GLN 539 HB2 0.02 0.07 0.11 -0.04 2.15 2.31 1bcmB1 GLN 539 HB3 -0.09 -0.09 0.22 -0.04 2.02 2.02 1bcmB1 GLN 539 HG2 0.04 -0.10 -0.02 -0.04 2.40 2.28 1bcmB1 GLN 539 HG3 0.04 0.04 -0.00 -0.04 2.39 2.43 1bcmB1 LEU 540 H 0.09 0.35 -0.29 -0.55 8.37 7.98 1bcmB1 LEU 540 HA 0.02 0.10 0.27 -0.75 4.35 3.99 1bcmB1 LEU 540 HB2 0.11 0.15 0.06 -0.04 1.64 1.92 1bcmB1 LEU 540 HB3 0.10 -0.01 -0.12 -0.04 1.64 1.57 1bcmB1 LEU 540 HG 0.17 -0.04 -0.11 -0.04 1.64 1.62 1bcmB1 LEU 540 HD13 0.08 0.01 -0.01 -0.04 0.93 0.97 1bcmB1 LEU 540 HD23 -0.22 0.00 -0.08 -0.04 0.89 0.55 1bcmB1 HIS 541 H 0.02 0.13 -0.58 -0.55 8.41 7.44 1bcmB1 HIS 541 HA 0.03 0.10 0.57 -0.75 4.63 4.58 1bcmB1 HIS 541 HB2 -0.01 0.01 0.10 -0.04 3.26 3.32 1bcmB1 HIS 541 HB3 -0.02 -0.03 0.02 -0.04 3.20 3.13 1bcmB1 HIS 541 HD2 -0.02 0.01 0.01 -0.04 6.97 6.92 1bcmB1 HIS 541 HE1 0.00 -0.03 -0.02 -0.04 7.75 7.65 1bcmB1 SER 542 H -0.30 0.61 -0.25 -0.55 8.46 7.97 1bcmB1 SER 542 HA -0.06 0.19 1.05 -0.75 4.49 4.91 1bcmB1 SER 542 HB2 -0.29 -0.03 0.19 -0.04 3.95 3.78 1bcmB1 SER 542 HB3 -0.11 -0.04 0.05 -0.04 3.93 3.80 1bcmB1 THR 543 H -0.16 0.41 0.26 -0.55 8.28 8.24 1bcmB1 THR 543 HA -0.16 0.32 1.08 -0.75 4.39 4.88 1bcmB1 THR 543 HB -0.20 -0.06 -0.05 -0.04 4.32 3.98 1bcmB1 THR 543 HG23 -0.32 0.03 -0.03 -0.04 1.22 0.86 1bcmB1 VAL 544 H -0.36 0.53 0.28 -0.55 8.24 8.14 1bcmB1 VAL 544 HA -0.19 0.14 0.64 -0.75 4.13 3.96 1bcmB1 VAL 544 HB -0.11 -0.01 -0.06 -0.04 2.12 1.90 1bcmB1 VAL 544 HG13 -0.47 -0.01 -0.28 -0.04 0.97 0.18 1bcmB1 VAL 544 HG23 -0.47 0.00 -0.18 -0.04 0.95 0.25 1bcmB1 TYR 545 H 0.13 0.59 0.27 -0.55 8.29 8.73 1bcmB1 TYR 545 HA 0.15 0.16 1.12 -0.75 4.56 5.23 1bcmB1 TYR 545 HB2 0.30 0.05 0.17 -0.04 3.06 3.53 1bcmB1 TYR 545 HB3 0.47 0.00 0.03 -0.04 2.98 3.44 1bcmB1 TYR 545 HD2 0.19 0.09 -0.06 -0.04 7.15 7.34 1bcmB1 TYR 545 HE2 0.05 -0.02 -0.12 -0.04 6.85 6.72 1bcmB1 CYS 546 H 0.08 0.71 0.38 -0.55 8.50 9.12 1bcmB1 CYS 546 HA 0.08 0.34 0.93 -0.75 4.58 5.18 1bcmB1 CYS 546 HB2 -0.17 -0.10 0.06 -0.04 2.97 2.73 1bcmB1 CYS 546 HB3 -0.12 0.01 -0.09 -0.04 2.97 2.73 1bcmB1 TYR 547 H 0.16 0.66 0.31 -0.55 8.29 8.87 1bcmB1 TYR 547 HA 0.04 0.08 0.82 -0.75 4.56 4.74 1bcmB1 TYR 547 HB2 0.06 0.06 -0.07 -0.04 3.06 3.07 1bcmB1 TYR 547 HB3 0.06 0.04 -0.19 -0.04 2.98 2.85 1bcmB1 TYR 547 HD2 0.15 0.04 -0.51 -0.04 7.15 6.79 1bcmB1 TYR 547 HE2 0.13 -0.00 -0.12 -0.04 6.85 6.81 1bcmB1 THR 548 H 0.07 0.79 0.15 -0.55 8.28 8.74 1bcmB1 THR 548 HA -0.00 0.11 0.54 -0.75 4.39 4.28 1bcmB1 THR 548 HB 0.05 -0.44 0.22 -0.04 4.32 4.11 1bcmB1 THR 548 HG23 0.01 -0.10 0.06 -0.04 1.22 1.14 1bcmB1 LEU 549 H 0.01 0.23 0.22 -0.55 8.37 8.28 1bcmB1 LEU 549 HA 0.02 0.10 0.28 -0.75 4.35 4.00 1bcmB1 LEU 549 HB2 -0.00 0.06 0.15 -0.04 1.64 1.81 1bcmB1 LEU 549 HB3 0.01 -0.00 -0.00 -0.04 1.64 1.60 1bcmB1 LEU 549 HG 0.01 0.04 0.02 -0.04 1.64 1.66 1bcmB1 LEU 549 HD13 0.00 0.00 -0.06 -0.04 0.93 0.83 1bcmB1 LEU 549 HD23 0.00 0.00 -0.01 -0.04 0.89 0.84 1bcmB1 ASP 550 H 0.03 -0.04 -0.37 -0.55 8.40 7.46 1bcmB1 ASP 550 HA 0.02 0.24 0.79 -0.75 4.63 4.92 1bcmB1 ASP 550 HB2 0.02 0.06 0.06 -0.04 2.71 2.81 1bcmB1 ASP 550 HB3 0.02 -0.01 0.00 -0.04 2.70 2.67 1bcmB1 GLY 551 H 0.08 0.17 -0.24 -0.55 8.43 7.89 1bcmB1 GLY 551 HA2 0.13 0.07 0.13 -0.51 4.01 3.83 1bcmB1 GLY 551 HA3 0.08 0.26 0.90 -0.51 4.01 4.74 1bcmB1 ARG 552 H 0.09 -0.06 0.06 -0.55 8.46 8.01 1bcmB1 ARG 552 HA 0.12 0.18 0.83 -0.75 4.34 4.72 1bcmB1 ARG 552 HB2 0.03 -0.10 0.14 -0.04 1.90 1.92 1bcmB1 ARG 552 HB3 0.03 0.14 0.03 -0.04 1.80 1.96 1bcmB1 ARG 552 HG2 0.05 0.08 -0.07 -0.04 1.67 1.68 1bcmB1 ARG 552 HG3 0.05 -0.08 -0.14 -0.04 1.67 1.45 1bcmB1 ARG 552 HD2 0.02 -0.06 -0.01 -0.04 3.22 3.13 1bcmB1 ARG 552 HD3 0.02 0.05 -0.01 -0.04 3.22 3.23 1bcmB1 PHE 553 H 0.14 0.17 0.16 -0.55 8.34 8.26 1bcmB1 PHE 553 HA -0.84 0.07 0.49 -0.75 4.62 3.59 1bcmB1 PHE 553 HB2 -0.36 0.02 0.10 -0.04 3.15 2.88 1bcmB1 PHE 553 HB3 -0.18 -0.00 0.06 -0.04 3.06 2.90 1bcmB1 PHE 553 HD2 -0.79 0.03 -0.09 -0.04 7.28 6.39 1bcmB1 PHE 553 HE2 0.00 -0.00 -0.09 -0.04 7.38 7.25 1bcmB1 PHE 553 HZ 0.08 -0.02 -0.17 -0.04 7.32 7.16 1bcmB1 ILE 554 H -0.83 0.56 0.35 -0.55 8.25 7.78 1bcmB1 ILE 554 HA -0.33 0.21 0.94 -0.75 4.18 4.24 1bcmB1 ILE 554 HB -0.29 -0.03 -0.09 -0.04 1.89 1.44 1bcmB1 ILE 554 HG12 -0.13 0.05 -0.14 -0.04 1.49 1.22 1bcmB1 ILE 554 HG13 -0.15 0.02 -0.23 -0.04 1.21 0.81 1bcmB1 ILE 554 HG23 -0.18 -0.01 -0.22 -0.04 0.93 0.48 1bcmB1 ILE 554 HD13 -0.09 -0.03 -0.19 -0.04 0.88 0.54 1bcmB1 CYS 555 H -0.89 0.33 0.29 -0.55 8.50 7.68 1bcmB1 CYS 555 HA -0.63 0.09 0.43 -0.75 4.58 3.71 1bcmB1 CYS 555 HB2 -0.17 -0.08 0.07 -0.04 2.97 2.75 1bcmB1 CYS 555 HB3 -0.26 0.31 -0.03 -0.04 2.97 2.95 1bcmB1 GLU 556 H -0.06 0.22 0.15 -0.55 8.60 8.37 1bcmB1 GLU 556 HA -0.05 0.23 0.96 -0.75 4.29 4.67 1bcmB1 GLU 556 HB2 0.18 0.00 0.03 -0.04 2.09 2.27 1bcmB1 GLU 556 HB3 0.06 -0.04 0.18 -0.04 1.99 2.15 1bcmB1 GLU 556 HG2 -0.07 -0.03 -0.36 -0.04 2.34 1.83 1bcmB1 GLU 556 HG3 -0.26 0.10 -0.07 -0.04 2.34 2.08 1bcmB1 ALA 557 H -0.12 0.44 0.19 -0.55 8.40 8.36 1bcmB1 ALA 557 HA -0.05 0.14 0.75 -0.75 4.34 4.44 1bcmB1 ALA 557 HB3 0.06 -0.03 -0.11 -0.04 1.41 1.29 1bcmB1 GLU 558 H 0.00 0.25 0.27 -0.55 8.60 8.58 1bcmB1 GLU 558 HA -0.02 0.22 0.83 -0.75 4.29 4.57 1bcmB1 GLU 558 HB2 0.04 -0.02 0.14 -0.04 2.09 2.21 1bcmB1 GLU 558 HB3 0.02 0.07 0.16 -0.04 1.99 2.21 1bcmB1 GLU 558 HG2 -0.02 0.02 0.01 -0.04 2.34 2.31 1bcmB1 GLU 558 HG3 -0.01 -0.02 0.02 -0.04 2.34 2.29 1bcmB1 CYS 559 H 0.05 0.37 0.28 -0.55 8.50 8.66 1bcmB1 CYS 559 HA 0.08 0.07 0.95 -0.75 4.58 4.92 1bcmB1 CYS 559 HB2 0.23 -0.01 -0.33 -0.04 2.97 2.82 1bcmB1 CYS 559 HB3 0.03 0.13 0.06 -0.04 2.97 3.15 1bcmB1 LEU 560 H -0.16 0.63 0.35 -0.55 8.37 8.64 1bcmB1 LEU 560 HA -0.05 0.13 0.52 -0.75 4.35 4.20 1bcmB1 LEU 560 HB2 -0.13 0.10 0.10 -0.04 1.64 1.67 1bcmB1 LEU 560 HB3 -0.09 -0.04 0.05 -0.04 1.64 1.53 1bcmB1 LEU 560 HG -0.01 0.00 -0.17 -0.04 1.64 1.42 1bcmB1 LEU 560 HD13 -0.10 -0.01 -0.17 -0.04 0.93 0.60 1bcmB1 LEU 560 HD23 -0.04 0.00 -0.11 -0.04 0.89 0.70