============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 40 rings ring int. center anis. iso. TRP 3 1.040 -12.980 -39.232 28.577 -99.200 -91.000 TRP6 3 1.020 -13.105 -37.429 27.062 -99.200 -91.000 TYR 6 0.840 -4.932 -35.277 30.067 -99.200 -91.000 HIS 14 0.900 4.242 -25.006 27.752 -99.200 -91.000 TYR 18 0.840 21.566 -22.801 28.516 -99.200 -91.000 TYR 22 0.840 14.823 -17.483 35.636 -99.200 -91.000 HIS 48 0.900 -11.114 -36.556 41.833 -99.200 -91.000 PHE 49 1.000 -6.115 -31.460 45.911 -99.200 -91.000 PHE 54 1.000 -10.545 -25.607 48.553 -99.200 -91.000 TYR 65 0.840 -1.375 -12.901 57.396 -99.200 -91.000 HIS 79 0.900 -14.509 -12.047 35.887 -99.200 -91.000 TYR 81 0.840 -15.879 -18.490 32.175 -99.200 -91.000 PHE 86 1.000 -8.411 -31.628 22.020 -99.200 -91.000 TRP 98 1.040 3.539 -17.931 44.805 -99.200 -91.000 TRP6 98 1.020 2.924 -19.755 43.426 -99.200 -91.000 TYR 106 0.840 6.893 -12.134 45.995 -99.200 -91.000 HIS 108 0.900 10.321 -17.118 51.188 -99.200 -91.000 TYR 113 0.840 11.750 -3.470 47.034 -99.200 -91.000 PHE 121 1.000 -1.712 -9.048 50.003 -99.200 -91.000 TYR 134 0.840 -16.552 -16.993 36.982 -99.200 -91.000 TYR 135 0.840 -9.785 -17.841 37.595 -99.200 -91.000 PHE 137 1.000 -7.147 -14.291 42.270 -99.200 -91.000 TYR 145 0.840 10.912 -9.327 44.508 -99.200 -91.000 TRP 147 1.040 14.133 -10.160 38.998 -99.200 -91.000 TRP6 147 1.020 14.959 -12.185 38.089 -99.200 -91.000 TRP 154 1.040 13.484 -2.551 38.837 -99.200 -91.000 TRP6 154 1.020 12.435 -1.823 40.853 -99.200 -91.000 HIS 158 0.900 5.458 -11.311 39.530 -99.200 -91.000 HIS 160 0.900 4.966 -16.149 41.286 -99.200 -91.000 PHE 161 1.000 -1.570 -19.155 36.159 -99.200 -91.000 TRP 168 1.040 1.726 -36.113 38.027 -99.200 -91.000 TRP6 168 1.020 1.316 -34.735 39.908 -99.200 -91.000 PHE 176 1.000 -3.156 -13.328 36.991 -99.200 -91.000 TYR 177 0.840 3.824 -11.662 33.597 -99.200 -91.000 PHE 178 1.000 -2.408 -7.550 37.639 -99.200 -91.000 PHE 211 1.000 -12.743 -1.431 36.121 -99.200 -91.000 TYR 219 0.840 -6.550 -5.737 35.668 -99.200 -91.000 PHE 221 1.000 -4.465 -15.438 32.968 -99.200 -91.000 TYR 232 0.840 -15.087 -41.816 19.156 -99.200 -91.000 PHE 233 1.000 -11.818 -46.309 14.888 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2buyB1 ILE 303 HA -0.43 -0.07 0.21 -0.75 4.18 3.14 2buyB1 ILE 303 HB -0.37 -0.02 0.06 -0.04 1.89 1.51 2buyB1 ILE 303 HG12 -0.22 -0.00 0.02 -0.04 1.49 1.25 2buyB1 ILE 303 HG13 -0.14 -0.00 0.04 -0.04 1.21 1.06 2buyB1 ILE 303 HG23 -1.32 -0.01 -0.23 -0.04 0.93 -0.68 2buyB1 ILE 303 HD13 -0.08 -0.00 -0.01 -0.04 0.88 0.75 2buyB1 ILE 304 H -0.54 0.21 0.13 -0.55 8.25 7.51 2buyB1 ILE 304 HA -0.23 0.14 0.80 -0.75 4.18 4.13 2buyB1 ILE 304 HB -0.28 0.06 0.17 -0.04 1.89 1.80 2buyB1 ILE 304 HG12 -0.12 0.03 -0.07 -0.04 1.49 1.28 2buyB1 ILE 304 HG13 -0.22 -0.02 -0.10 -0.04 1.21 0.83 2buyB1 ILE 304 HG23 -0.08 0.01 -0.09 -0.04 0.93 0.73 2buyB1 ILE 304 HD13 -0.12 0.00 -0.03 -0.04 0.88 0.70 2buyB1 TRP 305 H 0.06 0.17 0.15 -0.55 7.97 7.80 2buyB1 TRP 305 HA -0.12 0.08 0.71 -0.75 4.62 4.54 2buyB1 TRP 305 HB2 -0.05 -0.02 0.10 -0.04 3.23 3.22 2buyB1 TRP 305 HB3 -0.10 0.08 -0.01 -0.04 3.23 3.16 2buyB1 TRP 305 HD1 -0.03 0.01 0.03 -0.04 7.22 7.19 2buyB1 TRP 305 HE1 -0.02 0.03 -0.04 -0.04 10.20 10.13 2buyB1 TRP 305 HE3 -0.11 0.14 -0.46 -0.04 7.59 7.12 2buyB1 TRP 305 HZ2 -0.01 0.01 -0.06 -0.04 7.44 7.35 2buyB1 TRP 305 HZ3 -0.08 0.07 -0.21 -0.04 7.13 6.87 2buyB1 TRP 305 HH2 -0.01 -0.01 -0.07 -0.04 7.19 7.06 2buyB1 GLY 306 H 0.19 0.75 0.26 -0.55 8.43 9.09 2buyB1 GLY 306 HA2 0.06 0.08 0.74 -0.51 4.01 4.38 2buyB1 GLY 306 HA3 0.05 -0.06 0.29 -0.51 4.01 3.78 2buyB1 ALA 307 H 0.06 0.05 0.09 -0.55 8.40 8.06 2buyB1 ALA 307 HA 0.06 0.18 0.67 -0.75 4.34 4.50 2buyB1 ALA 307 HB3 0.09 0.01 0.10 -0.04 1.41 1.57 2buyB1 TYR 308 H 0.28 0.08 0.10 -0.55 8.29 8.19 2buyB1 TYR 308 HA 0.11 0.08 0.63 -0.75 4.56 4.63 2buyB1 TYR 308 HB2 0.05 -0.05 0.01 -0.04 3.06 3.02 2buyB1 TYR 308 HB3 0.04 0.14 -0.12 -0.04 2.98 3.01 2buyB1 TYR 308 HD2 0.03 -0.05 -0.33 -0.04 7.15 6.76 2buyB1 TYR 308 HE2 -0.01 0.10 -0.06 -0.04 6.85 6.84 2buyB1 ALA 309 H 0.23 0.51 0.26 -0.55 8.40 8.86 2buyB1 ALA 309 HA 0.16 -0.02 0.41 -0.75 4.34 4.13 2buyB1 ALA 309 HB3 0.19 -0.01 0.09 -0.04 1.41 1.63 2buyB1 GLN 310 H 0.10 0.03 0.14 -0.55 8.47 8.19 2buyB1 GLN 310 HA 0.07 0.04 0.37 -0.75 4.36 4.09 2buyB1 GLN 310 HB2 0.07 -0.01 0.12 -0.04 2.15 2.28 2buyB1 GLN 310 HB3 0.07 -0.05 0.07 -0.04 2.02 2.06 2buyB1 GLN 310 HG2 0.05 0.26 -0.29 -0.04 2.40 2.38 2buyB1 GLN 310 HG3 0.05 -0.03 0.05 -0.04 2.39 2.42 2buyB1 GLN 310 HE21 0.04 -0.03 -0.01 -0.04 6.97 6.93 2buyB1 GLN 310 HE22 0.05 0.01 -0.12 -0.04 7.69 7.59 2buyB1 ARG 311 H 0.04 0.09 0.15 -0.55 8.46 8.19 2buyB1 ARG 311 HA 0.05 0.09 0.50 -0.75 4.34 4.23 2buyB1 ARG 311 HB2 -0.03 0.08 0.10 -0.04 1.90 2.01 2buyB1 ARG 311 HB3 -0.01 -0.06 0.11 -0.04 1.80 1.80 2buyB1 ARG 311 HG2 0.01 -0.07 -0.41 -0.04 1.67 1.16 2buyB1 ARG 311 HG3 0.07 0.01 -0.09 -0.04 1.67 1.61 2buyB1 ARG 311 HD2 -0.16 -0.03 -0.02 -0.04 3.22 2.97 2buyB1 ARG 311 HD3 -0.48 0.05 -0.07 -0.04 3.22 2.67 2buyB1 ASN 312 H 0.09 0.20 0.10 -0.55 8.53 8.38 2buyB1 ASN 312 HA 0.06 0.09 0.64 -0.75 4.76 4.79 2buyB1 ASN 312 HB2 0.04 0.08 0.08 -0.04 2.88 3.03 2buyB1 ASN 312 HB3 0.04 0.03 0.19 -0.04 2.79 3.02 2buyB1 ASN 312 HD21 0.02 0.01 -0.03 -0.04 7.03 6.99 2buyB1 ASN 312 HD22 0.02 0.04 -0.01 -0.04 7.74 7.76 2buyB1 THR 313 H 0.06 0.25 0.12 -0.55 8.28 8.17 2buyB1 THR 313 HA 0.12 0.12 0.23 -0.75 4.39 4.11 2buyB1 THR 313 HB 0.05 0.08 0.05 -0.04 4.32 4.45 2buyB1 THR 313 HG23 0.03 0.03 0.04 -0.04 1.22 1.28 2buyB1 GLU 314 H 0.05 -0.00 -0.31 -0.55 8.60 7.79 2buyB1 GLU 314 HA 0.04 0.22 0.56 -0.75 4.29 4.36 2buyB1 GLU 314 HB2 0.02 -0.03 -0.01 -0.04 2.09 2.03 2buyB1 GLU 314 HB3 0.02 0.02 0.13 -0.04 1.99 2.12 2buyB1 GLU 314 HG2 0.03 0.05 0.01 -0.04 2.34 2.39 2buyB1 GLU 314 HG3 0.04 -0.11 0.01 -0.04 2.34 2.23 2buyB1 ASP 315 H 0.04 0.54 -0.40 -0.55 8.40 8.04 2buyB1 ASP 315 HA -0.06 0.07 0.69 -0.75 4.63 4.58 2buyB1 ASP 315 HB2 -0.09 0.14 0.10 -0.04 2.71 2.82 2buyB1 ASP 315 HB3 -0.20 -0.00 0.15 -0.04 2.70 2.61 2buyB1 HIS 316 H 0.08 0.38 -0.31 -0.55 8.41 8.02 2buyB1 HIS 316 HA 0.01 0.16 0.88 -0.75 4.63 4.93 2buyB1 HIS 316 HB2 0.01 -0.02 0.01 -0.04 3.26 3.22 2buyB1 HIS 316 HB3 0.00 0.12 0.06 -0.04 3.20 3.34 2buyB1 HIS 316 HD2 0.00 0.03 -0.22 -0.04 6.97 6.73 2buyB1 HIS 316 HE1 -0.01 0.00 -0.01 -0.04 7.75 7.69 2buyB1 PRO 317 HA 0.06 0.33 0.50 -0.51 4.44 4.81 2buyB1 PRO 317 HB2 0.07 0.16 -0.05 -0.04 2.28 2.42 2buyB1 PRO 317 HB3 0.05 -0.07 -0.24 -0.04 2.02 1.73 2buyB1 PRO 317 HG2 0.08 0.00 0.00 -0.04 2.03 2.07 2buyB1 PRO 317 HG3 0.07 0.00 0.02 -0.04 2.03 2.08 2buyB1 PRO 317 HD2 0.23 0.04 0.21 -0.04 3.68 4.11 2buyB1 PRO 317 HD3 0.09 0.10 0.13 -0.04 3.65 3.93 2buyB1 PRO 318 HA 0.06 0.05 0.57 -0.51 4.44 4.61 2buyB1 PRO 318 HB2 0.08 -0.07 0.07 -0.04 2.28 2.31 2buyB1 PRO 318 HB3 0.06 -0.01 0.12 -0.04 2.02 2.15 2buyB1 PRO 318 HG2 0.05 0.05 -0.16 -0.04 2.03 1.93 2buyB1 PRO 318 HG3 0.05 -0.01 0.09 -0.04 2.03 2.12 2buyB1 PRO 318 HD2 0.05 0.25 0.29 -0.04 3.68 4.22 2buyB1 PRO 318 HD3 0.05 0.14 0.23 -0.04 3.65 4.02 2buyB1 ALA 319 H 0.06 0.06 0.13 -0.55 8.40 8.10 2buyB1 ALA 319 HA 0.04 0.14 0.42 -0.75 4.34 4.19 2buyB1 ALA 319 HB3 0.05 -0.00 0.11 -0.04 1.41 1.52 2buyB1 TYR 320 H 0.17 0.02 -0.04 -0.55 8.29 7.89 2buyB1 TYR 320 HA -0.00 0.16 0.54 -0.75 4.56 4.50 2buyB1 TYR 320 HB2 0.00 0.08 0.00 -0.04 3.06 3.10 2buyB1 TYR 320 HB3 0.01 -0.05 0.13 -0.04 2.98 3.03 2buyB1 TYR 320 HD2 -0.00 0.06 -0.06 -0.04 7.15 7.11 2buyB1 TYR 320 HE2 -0.00 -0.01 -0.02 -0.04 6.85 6.78 2buyB1 ALA 321 H -0.27 0.22 -0.11 -0.55 8.40 7.69 2buyB1 ALA 321 HA -0.16 0.18 0.74 -0.75 4.34 4.35 2buyB1 ALA 321 HB3 0.03 0.04 -0.03 -0.04 1.41 1.40 2buyB1 PRO 322 HA -0.25 0.07 0.24 -0.51 4.44 3.98 2buyB1 PRO 322 HB2 -0.07 0.03 -0.05 -0.04 2.28 2.15 2buyB1 PRO 322 HB3 -0.15 0.03 0.04 -0.04 2.02 1.90 2buyB1 PRO 322 HG2 -0.08 0.03 0.01 -0.04 2.03 1.96 2buyB1 PRO 322 HG3 -0.07 0.05 0.00 -0.04 2.03 1.97 2buyB1 PRO 322 HD2 -0.19 0.17 0.09 -0.04 3.68 3.71 2buyB1 PRO 322 HD3 -0.80 0.17 -0.16 -0.04 3.65 2.83 2buyB1 GLY 323 H -0.05 0.13 -0.38 -0.55 8.43 7.59 2buyB1 GLY 323 HA2 -0.00 0.03 0.33 -0.51 4.01 3.86 2buyB1 GLY 323 HA3 0.02 0.05 0.21 -0.51 4.01 3.77 2buyB1 TYR 324 H 0.10 0.70 -0.35 -0.55 8.29 8.20 2buyB1 TYR 324 HA 0.13 0.02 0.68 -0.75 4.56 4.64 2buyB1 TYR 324 HB2 0.08 0.05 -0.11 -0.04 3.06 3.05 2buyB1 TYR 324 HB3 0.01 0.16 0.17 -0.04 2.98 3.28 2buyB1 TYR 324 HD2 0.17 0.04 -0.02 -0.04 7.15 7.30 2buyB1 TYR 324 HE2 0.15 0.04 -0.04 -0.04 6.85 6.96 2buyB1 LYS 325 H 0.15 0.17 -0.04 -0.55 8.42 8.14 2buyB1 LYS 325 HA -0.03 0.15 0.21 -0.75 4.32 3.89 2buyB1 LYS 325 HB2 0.01 -0.01 0.11 -0.04 1.87 1.94 2buyB1 LYS 325 HB3 -0.02 -0.00 0.01 -0.04 1.79 1.74 2buyB1 LYS 325 HG2 -0.02 0.06 0.01 -0.04 1.46 1.47 2buyB1 LYS 325 HG3 -0.02 0.02 -0.01 -0.04 1.46 1.41 2buyB1 LYS 325 HD2 -0.09 0.08 -0.03 -0.04 1.69 1.62 2buyB1 LYS 325 HD3 -0.04 -0.03 -0.01 -0.04 1.68 1.56 2buyB1 LYS 325 HE2 -0.04 -0.02 -0.03 -0.04 2.99 2.86 2buyB1 LYS 325 HE3 -0.08 -0.07 -0.16 -0.04 2.99 2.64 2buyB1 THR 326 H -0.01 0.10 -0.15 -0.55 8.28 7.67 2buyB1 THR 326 HA -0.07 0.05 0.42 -0.75 4.39 4.04 2buyB1 THR 326 HB -0.37 0.04 -0.03 -0.04 4.32 3.91 2buyB1 THR 326 HG23 -0.05 0.01 -0.00 -0.04 1.22 1.13 2buyB1 SER 327 H -0.50 0.45 -0.32 -0.55 8.46 7.55 2buyB1 SER 327 HA -0.20 0.08 0.37 -0.75 4.49 3.98 2buyB1 SER 327 HB2 -0.11 0.23 0.12 -0.04 3.95 4.15 2buyB1 SER 327 HB3 -0.39 -0.03 0.09 -0.04 3.93 3.56 2buyB1 VAL 328 H -0.09 0.47 -0.30 -0.55 8.24 7.77 2buyB1 VAL 328 HA 0.17 0.01 0.30 -0.75 4.13 3.86 2buyB1 VAL 328 HB 0.01 0.09 0.10 -0.04 2.12 2.27 2buyB1 VAL 328 HG13 0.13 -0.02 -0.12 -0.04 0.97 0.92 2buyB1 VAL 328 HG23 -0.05 -0.01 0.01 -0.04 0.95 0.85 2buyB1 LEU 329 H -0.01 0.21 -0.24 -0.55 8.37 7.79 2buyB1 LEU 329 HA 0.02 0.21 0.92 -0.75 4.35 4.74 2buyB1 LEU 329 HB2 -0.01 0.04 0.02 -0.04 1.64 1.65 2buyB1 LEU 329 HB3 -0.00 -0.02 0.11 -0.04 1.64 1.69 2buyB1 LEU 329 HG 0.01 -0.04 -0.11 -0.04 1.64 1.46 2buyB1 LEU 329 HD13 0.00 -0.01 -0.01 -0.04 0.93 0.87 2buyB1 LEU 329 HD23 0.01 0.01 -0.00 -0.04 0.89 0.87 2buyB1 ARG 330 H -0.02 0.25 -0.37 -0.55 8.46 7.77 2buyB1 ARG 330 HA -0.01 0.17 0.88 -0.75 4.34 4.62 2buyB1 ARG 330 HB2 -0.06 0.07 0.07 -0.04 1.90 1.94 2buyB1 ARG 330 HB3 -0.03 -0.05 0.16 -0.04 1.80 1.84 2buyB1 ARG 330 HG2 -0.02 0.02 -0.12 -0.04 1.67 1.50 2buyB1 ARG 330 HG3 -0.03 -0.03 -0.19 -0.04 1.67 1.37 2buyB1 ARG 330 HD2 -0.06 0.02 -0.03 -0.04 3.22 3.11 2buyB1 ARG 330 HD3 -0.03 -0.02 -0.01 -0.04 3.22 3.11 2buyB1 SER 331 H 0.03 0.22 -0.31 -0.55 8.46 7.86 2buyB1 SER 331 HA 0.02 0.16 0.83 -0.75 4.49 4.75 2buyB1 SER 331 HB2 0.11 -0.11 -0.26 -0.04 3.95 3.65 2buyB1 SER 331 HB3 0.08 0.18 -0.21 -0.04 3.93 3.94 2buyB1 PRO 332 HA -0.00 0.00 0.47 -0.51 4.44 4.41 2buyB1 PRO 332 HB2 0.00 0.24 -0.09 -0.04 2.28 2.39 2buyB1 PRO 332 HB3 0.00 -0.05 0.07 -0.04 2.02 2.00 2buyB1 PRO 332 HG2 0.01 0.02 0.04 -0.04 2.03 2.05 2buyB1 PRO 332 HG3 0.00 0.02 0.04 -0.04 2.03 2.06 2buyB1 PRO 332 HD2 0.02 0.04 0.16 -0.04 3.68 3.86 2buyB1 PRO 332 HD3 0.01 0.21 0.17 -0.04 3.65 4.01 2buyB1 LYS 333 H -0.02 0.04 0.18 -0.55 8.42 8.07 2buyB1 LYS 333 HA -0.06 0.16 0.66 -0.75 4.32 4.34 2buyB1 LYS 333 HB2 -0.03 -0.07 0.14 -0.04 1.87 1.87 2buyB1 LYS 333 HB3 -0.04 -0.03 -0.02 -0.04 1.79 1.66 2buyB1 LYS 333 HG2 -0.09 0.04 0.03 -0.04 1.46 1.40 2buyB1 LYS 333 HG3 -0.04 0.08 0.02 -0.04 1.46 1.48 2buyB1 LYS 333 HD2 -0.03 -0.04 0.03 -0.04 1.69 1.61 2buyB1 LYS 333 HD3 -0.05 -0.03 0.01 -0.04 1.68 1.57 2buyB1 LYS 333 HE2 -0.06 0.01 0.01 -0.04 2.99 2.91 2buyB1 LYS 333 HE3 -0.03 0.06 0.02 -0.04 2.99 2.99 2buyB1 ASN 334 H -0.01 -0.03 0.03 -0.55 8.53 7.97 2buyB1 ASN 334 HA -0.01 0.06 0.62 -0.75 4.76 4.68 2buyB1 ASN 334 HB2 -0.00 -0.04 0.06 -0.04 2.88 2.86 2buyB1 ASN 334 HB3 -0.00 0.13 0.03 -0.04 2.79 2.90 2buyB1 ASN 334 HD21 -0.01 0.01 0.02 -0.04 7.03 7.00 2buyB1 ASN 334 HD22 -0.01 -0.02 0.05 -0.04 7.74 7.73 2buyB1 ALA 335 H -0.00 0.04 0.13 -0.55 8.40 8.02 2buyB1 ALA 335 HA 0.01 0.10 0.53 -0.75 4.34 4.21 2buyB1 ALA 335 HB3 0.01 0.00 0.09 -0.04 1.41 1.47 2buyB1 LEU 336 H 0.01 0.09 0.13 -0.55 8.37 8.05 2buyB1 LEU 336 HA 0.01 0.08 0.46 -0.75 4.35 4.14 2buyB1 LEU 336 HB2 0.01 -0.06 -0.06 -0.04 1.64 1.49 2buyB1 LEU 336 HB3 0.00 0.04 -0.04 -0.04 1.64 1.60 2buyB1 LEU 336 HG 0.01 -0.03 0.10 -0.04 1.64 1.68 2buyB1 LEU 336 HD13 -0.01 0.01 0.00 -0.04 0.93 0.89 2buyB1 LEU 336 HD23 0.00 0.02 -0.00 -0.04 0.89 0.87 2buyB1 ILE 337 H 0.01 0.15 0.13 -0.55 8.25 7.98 2buyB1 ILE 337 HA 0.01 0.13 0.76 -0.75 4.18 4.33 2buyB1 ILE 337 HB 0.01 -0.03 0.12 -0.04 1.89 1.95 2buyB1 ILE 337 HG12 0.01 0.03 -0.09 -0.04 1.49 1.41 2buyB1 ILE 337 HG13 0.01 0.05 -0.04 -0.04 1.21 1.19 2buyB1 ILE 337 HG23 0.02 0.00 -0.15 -0.04 0.93 0.76 2buyB1 ILE 337 HD13 0.01 -0.01 -0.01 -0.04 0.88 0.83 2buyB1 SER 338 H 0.02 0.15 0.13 -0.55 8.46 8.22 2buyB1 SER 338 HA 0.02 0.09 0.60 -0.75 4.49 4.44 2buyB1 SER 338 HB2 0.02 -0.03 0.11 -0.04 3.95 4.02 2buyB1 SER 338 HB3 0.03 0.02 -0.00 -0.04 3.93 3.94 2buyB1 ILE 339 H 0.03 0.20 0.20 -0.55 8.25 8.13 2buyB1 ILE 339 HA 0.03 0.19 0.93 -0.75 4.18 4.58 2buyB1 ILE 339 HB 0.04 0.04 0.05 -0.04 1.89 1.97 2buyB1 ILE 339 HG12 0.04 0.00 0.02 -0.04 1.49 1.51 2buyB1 ILE 339 HG13 0.05 -0.03 -0.39 -0.04 1.21 0.79 2buyB1 ILE 339 HG23 0.03 0.03 -0.24 -0.04 0.93 0.71 2buyB1 ILE 339 HD13 0.05 0.00 -0.06 -0.04 0.88 0.83 2buyB1 ALA 340 H 0.04 0.14 0.12 -0.55 8.40 8.15 2buyB1 ALA 340 HA 0.05 0.07 0.62 -0.75 4.34 4.33 2buyB1 ALA 340 HB3 0.04 0.01 0.08 -0.04 1.41 1.50 2buyB1 GLU 341 H 0.07 0.07 0.15 -0.55 8.60 8.35 2buyB1 GLU 341 HA 0.08 0.06 0.42 -0.75 4.29 4.09 2buyB1 GLU 341 HB2 0.11 -0.05 0.13 -0.04 2.09 2.23 2buyB1 GLU 341 HB3 0.12 0.04 0.04 -0.04 1.99 2.16 2buyB1 GLU 341 HG2 0.10 0.02 0.01 -0.04 2.34 2.44 2buyB1 GLU 341 HG3 0.10 0.05 0.07 -0.04 2.34 2.51 2buyB1 THR 342 H 0.07 0.05 0.24 -0.55 8.28 8.09 2buyB1 THR 342 HA 0.05 0.37 0.80 -0.75 4.39 4.86 2buyB1 THR 342 HB 0.03 -0.00 0.25 -0.04 4.32 4.57 2buyB1 THR 342 HG23 0.04 0.08 -0.06 -0.04 1.22 1.23 2buyB1 LEU 343 H 0.04 0.29 0.17 -0.55 8.37 8.32 2buyB1 LEU 343 HA 0.06 0.10 0.43 -0.75 4.35 4.19 2buyB1 LEU 343 HB2 0.02 -0.01 0.12 -0.04 1.64 1.73 2buyB1 LEU 343 HB3 0.02 0.05 -0.02 -0.04 1.64 1.65 2buyB1 LEU 343 HG 0.03 0.04 0.04 -0.04 1.64 1.71 2buyB1 LEU 343 HD13 0.02 0.01 0.01 -0.04 0.93 0.93 2buyB1 LEU 343 HD23 0.05 0.01 0.00 -0.04 0.89 0.90 2buyB1 SER 344 H 0.03 0.04 -0.31 -0.55 8.46 7.68 2buyB1 SER 344 HA -0.02 0.12 0.37 -0.75 4.49 4.21 2buyB1 SER 344 HB2 0.03 -0.05 0.05 -0.04 3.95 3.94 2buyB1 SER 344 HB3 -0.02 0.07 0.03 -0.04 3.93 3.97 2buyB1 GLU 345 H 0.09 0.26 -0.20 -0.55 8.60 8.20 2buyB1 GLU 345 HA 0.22 0.19 0.55 -0.75 4.29 4.50 2buyB1 GLU 345 HB2 0.12 -0.03 0.15 -0.04 2.09 2.29 2buyB1 GLU 345 HB3 0.12 -0.01 0.05 -0.04 1.99 2.12 2buyB1 GLU 345 HG2 0.09 0.05 -0.01 -0.04 2.34 2.43 2buyB1 GLU 345 HG3 0.15 0.09 -0.03 -0.04 2.34 2.50 2buyB1 VAL 346 H 0.12 0.30 -0.10 -0.55 8.24 8.01 2buyB1 VAL 346 HA 0.31 0.07 0.90 -0.75 4.13 4.66 2buyB1 VAL 346 HB 0.19 0.03 0.12 -0.04 2.12 2.41 2buyB1 VAL 346 HG13 0.21 -0.00 -0.07 -0.04 0.97 1.06 2buyB1 VAL 346 HG23 0.10 0.02 -0.08 -0.04 0.95 0.95 2buyB1 THR 347 H 0.10 0.19 -0.23 -0.55 8.28 7.79 2buyB1 THR 347 HA 0.06 0.26 0.90 -0.75 4.39 4.86 2buyB1 THR 347 HB 0.01 -0.02 0.09 -0.04 4.32 4.37 2buyB1 THR 347 HG23 0.04 -0.01 -0.01 -0.04 1.22 1.21 2buyB1 ALA 348 H -0.03 0.35 0.23 -0.55 8.40 8.41 2buyB1 ALA 348 HA 0.05 0.04 0.48 -0.75 4.34 4.16 2buyB1 ALA 348 HB3 0.10 0.00 -0.45 -0.04 1.41 1.03 2buyB1 PRO 349 HA -0.21 0.05 0.52 -0.51 4.44 4.29 2buyB1 PRO 349 HB2 -0.60 0.06 -0.07 -0.04 2.28 1.64 2buyB1 PRO 349 HB3 -0.20 -0.01 0.07 -0.04 2.02 1.84 2buyB1 PRO 349 HG2 0.04 0.05 -0.06 -0.04 2.03 2.02 2buyB1 PRO 349 HG3 0.10 0.02 0.01 -0.04 2.03 2.12 2buyB1 PRO 349 HD2 0.18 0.09 0.13 -0.04 3.68 4.05 2buyB1 PRO 349 HD3 -0.06 0.10 0.11 -0.04 3.65 3.76 2buyB1 HIS 350 H -0.21 0.13 0.18 -0.55 8.41 7.97 2buyB1 HIS 350 HA -0.12 0.27 0.91 -0.75 4.63 4.93 2buyB1 HIS 350 HB2 -0.09 -0.07 0.10 -0.04 3.26 3.16 2buyB1 HIS 350 HB3 -0.03 0.01 -0.01 -0.04 3.20 3.13 2buyB1 HIS 350 HD2 -0.04 -0.06 0.00 -0.04 6.97 6.82 2buyB1 HIS 350 HE1 0.02 -0.02 -0.01 -0.04 7.75 7.69 2buyB1 PHE 351 H 0.18 0.30 0.14 -0.55 8.34 8.41 2buyB1 PHE 351 HA 0.12 0.12 0.82 -0.75 4.62 4.92 2buyB1 PHE 351 HB2 0.22 0.03 0.02 -0.04 3.15 3.38 2buyB1 PHE 351 HB3 0.23 0.02 -0.05 -0.04 3.06 3.21 2buyB1 PHE 351 HD2 0.07 0.03 -0.04 -0.04 7.28 7.31 2buyB1 PHE 351 HE2 0.05 0.02 -0.09 -0.04 7.38 7.32 2buyB1 PHE 351 HZ 0.06 -0.01 -0.08 -0.04 7.32 7.25 2buyB1 SER 352 H 0.24 0.15 0.10 -0.55 8.46 8.41 2buyB1 SER 352 HA 0.17 0.25 0.99 -0.75 4.49 5.15 2buyB1 SER 352 HB2 0.10 -0.07 0.07 -0.04 3.95 4.01 2buyB1 SER 352 HB3 0.09 0.08 0.00 -0.04 3.93 4.06 2buyB1 ALA 353 H 0.12 0.21 0.20 -0.55 8.40 8.37 2buyB1 ALA 353 HA 0.04 0.10 0.38 -0.75 4.34 4.12 2buyB1 ALA 353 HB3 0.01 0.02 0.12 -0.04 1.41 1.52 2buyB1 ASP 354 H 0.12 0.02 -0.23 -0.55 8.40 7.75 2buyB1 ASP 354 HA 0.10 0.10 0.34 -0.75 4.63 4.41 2buyB1 ASP 354 HB2 0.08 -0.05 -0.02 -0.04 2.71 2.68 2buyB1 ASP 354 HB3 0.06 0.05 -0.04 -0.04 2.70 2.74 2buyB1 LYS 355 H 0.20 0.34 -0.40 -0.55 8.42 8.01 2buyB1 LYS 355 HA 0.05 0.14 0.67 -0.75 4.32 4.42 2buyB1 LYS 355 HB2 0.02 0.08 0.03 -0.04 1.87 1.96 2buyB1 LYS 355 HB3 -0.03 -0.02 0.13 -0.04 1.79 1.83 2buyB1 LYS 355 HG2 0.08 -0.11 -0.06 -0.04 1.46 1.32 2buyB1 LYS 355 HG3 0.06 -0.04 0.03 -0.04 1.46 1.47 2buyB1 LYS 355 HD2 0.01 0.02 0.02 -0.04 1.69 1.69 2buyB1 LYS 355 HD3 0.03 0.04 -0.07 -0.04 1.68 1.65 2buyB1 LYS 355 HE2 0.04 -0.04 -0.03 -0.04 2.99 2.92 2buyB1 LYS 355 HE3 0.03 -0.00 -0.00 -0.04 2.99 2.97 2buyB1 PHE 356 H 0.38 0.47 -0.24 -0.55 8.34 8.40 2buyB1 PHE 356 HA 0.02 0.06 0.68 -0.75 4.62 4.63 2buyB1 PHE 356 HB2 0.04 0.13 0.15 -0.04 3.15 3.42 2buyB1 PHE 356 HB3 0.03 0.04 -0.01 -0.04 3.06 3.08 2buyB1 PHE 356 HD2 0.03 0.06 -0.07 -0.04 7.28 7.26 2buyB1 PHE 356 HE2 0.04 -0.03 -0.32 -0.04 7.38 7.03 2buyB1 PHE 356 HZ -0.03 0.01 -0.18 -0.04 7.32 7.07 2buyB1 GLY 357 H 0.06 0.08 0.17 -0.55 8.43 8.19 2buyB1 GLY 357 HA2 0.07 0.20 0.58 -0.51 4.01 4.34 2buyB1 GLY 357 HA3 0.05 -0.01 0.36 -0.51 4.01 3.90 2buyB1 PRO 358 HA 0.07 0.12 0.48 -0.51 4.44 4.60 2buyB1 PRO 358 HB2 0.04 0.03 0.03 -0.04 2.28 2.35 2buyB1 PRO 358 HB3 0.04 0.05 0.13 -0.04 2.02 2.20 2buyB1 PRO 358 HG2 0.04 0.01 0.11 -0.04 2.03 2.15 2buyB1 PRO 358 HG3 0.03 0.07 0.10 -0.04 2.03 2.19 2buyB1 PRO 358 HD2 0.04 0.09 0.26 -0.04 3.68 4.03 2buyB1 PRO 358 HD3 0.05 0.21 0.20 -0.04 3.65 4.07 2buyB1 LYS 359 H 0.06 0.13 -0.20 -0.55 8.42 7.85 2buyB1 LYS 359 HA 0.07 0.19 0.87 -0.75 4.32 4.70 2buyB1 LYS 359 HB2 0.04 0.06 0.05 -0.04 1.87 1.98 2buyB1 LYS 359 HB3 0.05 -0.01 0.16 -0.04 1.79 1.95 2buyB1 LYS 359 HG2 0.05 0.03 -0.08 -0.04 1.46 1.42 2buyB1 LYS 359 HG3 0.04 -0.06 -0.20 -0.04 1.46 1.20 2buyB1 LYS 359 HD2 0.04 -0.05 -0.12 -0.04 1.69 1.52 2buyB1 LYS 359 HD3 0.03 0.00 -0.05 -0.04 1.68 1.62 2buyB1 LYS 359 HE2 0.03 -0.05 -0.03 -0.04 2.99 2.90 2buyB1 LYS 359 HE3 0.03 0.05 -0.07 -0.04 2.99 2.96 2buyB1 ASP 360 H 0.09 0.42 -0.32 -0.55 8.40 8.04 2buyB1 ASP 360 HA 0.05 0.09 0.40 -0.75 4.63 4.42 2buyB1 ASP 360 HB2 0.20 0.12 0.12 -0.04 2.71 3.11 2buyB1 ASP 360 HB3 0.14 0.00 0.11 -0.04 2.70 2.91 2buyB1 ASN 361 H 0.10 0.12 -0.25 -0.55 8.53 7.95 2buyB1 ASN 361 HA 0.09 0.15 0.97 -0.75 4.76 5.22 2buyB1 ASN 361 HB2 0.21 0.01 0.36 -0.04 2.88 3.41 2buyB1 ASN 361 HB3 0.12 0.11 0.17 -0.04 2.79 3.14 2buyB1 ASN 361 HD21 0.08 -0.07 0.03 -0.04 7.03 7.03 2buyB1 ASN 361 HD22 0.12 0.44 0.21 -0.04 7.74 8.47 2buyB1 ASP 362 H 0.09 0.60 -0.42 -0.55 8.40 8.13 2buyB1 ASP 362 HA 0.14 0.15 1.11 -0.75 4.63 5.28 2buyB1 ASP 362 HB2 0.09 0.07 -0.00 -0.04 2.71 2.82 2buyB1 ASP 362 HB3 0.08 0.04 0.26 -0.04 2.70 3.04 2buyB1 LEU 363 H 0.19 0.73 0.19 -0.55 8.37 8.94 2buyB1 LEU 363 HA 0.01 0.11 0.52 -0.75 4.35 4.24 2buyB1 LEU 363 HB2 0.26 0.09 0.22 -0.04 1.64 2.17 2buyB1 LEU 363 HB3 0.05 -0.10 0.10 -0.04 1.64 1.64 2buyB1 LEU 363 HG -0.04 0.18 -0.20 -0.04 1.64 1.53 2buyB1 LEU 363 HD13 0.12 -0.03 -0.19 -0.04 0.93 0.79 2buyB1 LEU 363 HD23 0.08 -0.02 -0.27 -0.04 0.89 0.64 2buyB1 ILE 364 H 0.15 0.08 -0.36 -0.55 8.25 7.57 2buyB1 ILE 364 HA 0.24 0.11 0.48 -0.75 4.18 4.26 2buyB1 ILE 364 HB 0.09 -0.05 -0.02 -0.04 1.89 1.88 2buyB1 ILE 364 HG12 0.12 0.03 -0.29 -0.04 1.49 1.31 2buyB1 ILE 364 HG13 0.14 -0.10 -0.29 -0.04 1.21 0.92 2buyB1 ILE 364 HG23 0.08 0.02 -0.13 -0.04 0.93 0.86 2buyB1 ILE 364 HD13 0.05 0.03 -0.06 -0.04 0.88 0.86 2buyB1 LEU 365 H 0.09 0.08 -0.15 -0.55 8.37 7.84 2buyB1 LEU 365 HA 0.07 0.27 1.03 -0.75 4.35 4.97 2buyB1 LEU 365 HB2 0.06 0.01 0.08 -0.04 1.64 1.75 2buyB1 LEU 365 HB3 0.04 0.04 0.09 -0.04 1.64 1.77 2buyB1 LEU 365 HG 0.06 -0.09 -0.10 -0.04 1.64 1.46 2buyB1 LEU 365 HD13 0.04 0.00 -0.02 -0.04 0.93 0.91 2buyB1 LEU 365 HD23 0.04 0.04 -0.09 -0.04 0.89 0.84 2buyB1 ASN 366 H 0.06 0.53 0.16 -0.55 8.53 8.73 2buyB1 ASN 366 HA 0.05 0.05 0.29 -0.75 4.76 4.40 2buyB1 ASN 366 HB2 0.04 -0.09 0.13 -0.04 2.88 2.92 2buyB1 ASN 366 HB3 0.05 0.24 0.22 -0.04 2.79 3.25 2buyB1 ASN 366 HD21 -0.03 0.31 0.17 -0.04 7.03 7.44 2buyB1 ASN 366 HD22 0.02 -0.00 0.09 -0.04 7.74 7.81 2buyB1 TYR 367 H 0.12 0.07 -0.52 -0.55 8.29 7.40 2buyB1 TYR 367 HA -0.03 0.20 0.78 -0.75 4.56 4.75 2buyB1 TYR 367 HB2 -0.11 -0.09 -0.16 -0.04 3.06 2.66 2buyB1 TYR 367 HB3 -0.08 -0.03 -0.18 -0.04 2.98 2.65 2buyB1 TYR 367 HD2 -0.03 0.00 -0.23 -0.04 7.15 6.85 2buyB1 TYR 367 HE2 -0.02 0.01 -0.02 -0.04 6.85 6.78 2buyB1 ALA 368 H 0.06 0.24 -0.13 -0.55 8.40 8.02 2buyB1 ALA 368 HA 0.06 0.06 0.64 -0.75 4.34 4.34 2buyB1 ALA 368 HB3 0.05 0.08 0.19 -0.04 1.41 1.69 2buyB1 LYS 369 H -0.02 -0.00 0.21 -0.55 8.42 8.06 2buyB1 LYS 369 HA -0.06 0.21 0.86 -0.75 4.32 4.57 2buyB1 LYS 369 HB2 -0.05 -0.16 0.18 -0.04 1.87 1.80 2buyB1 LYS 369 HB3 -0.07 -0.03 0.05 -0.04 1.79 1.70 2buyB1 LYS 369 HG2 -0.18 0.20 0.06 -0.04 1.46 1.50 2buyB1 LYS 369 HG3 -0.17 -0.04 0.03 -0.04 1.46 1.24 2buyB1 LYS 369 HD2 -0.18 -0.08 -0.06 -0.04 1.69 1.33 2buyB1 LYS 369 HD3 -0.22 0.10 -0.55 -0.04 1.68 0.98 2buyB1 LYS 369 HE2 -1.10 0.18 -0.04 -0.04 2.99 1.99 2buyB1 LYS 369 HE3 -0.50 -0.06 -0.01 -0.04 2.99 2.38 2buyB1 ASP 370 H -0.01 0.06 0.14 -0.55 8.40 8.05 2buyB1 ASP 370 HA -0.01 0.20 0.70 -0.75 4.63 4.77 2buyB1 ASP 370 HB2 0.01 -0.00 -0.11 -0.04 2.71 2.56 2buyB1 ASP 370 HB3 0.00 -0.00 0.09 -0.04 2.70 2.75 2buyB1 GLY 371 H 0.02 0.17 0.02 -0.55 8.43 8.09 2buyB1 GLY 371 HA2 0.02 0.10 0.30 -0.51 4.01 3.92 2buyB1 GLY 371 HA3 0.02 0.04 0.40 -0.51 4.01 3.96 2buyB1 LEU 372 H 0.02 0.09 0.13 -0.55 8.37 8.06 2buyB1 LEU 372 HA 0.06 0.22 0.63 -0.75 4.35 4.50 2buyB1 LEU 372 HB2 0.02 -0.06 0.09 -0.04 1.64 1.66 2buyB1 LEU 372 HB3 0.04 0.14 0.08 -0.04 1.64 1.86 2buyB1 LEU 372 HG 0.02 -0.08 -0.00 -0.04 1.64 1.53 2buyB1 LEU 372 HD13 0.02 -0.00 0.01 -0.04 0.93 0.91 2buyB1 LEU 372 HD23 0.04 0.02 -0.05 -0.04 0.89 0.86 2buyB1 PRO 373 HA 0.08 -0.05 0.47 -0.51 4.44 4.42 2buyB1 PRO 373 HB2 0.02 0.03 -0.12 -0.04 2.28 2.17 2buyB1 PRO 373 HB3 0.28 0.03 -0.20 -0.04 2.02 2.09 2buyB1 PRO 373 HG2 0.10 -0.05 -0.04 -0.04 2.03 1.99 2buyB1 PRO 373 HG3 0.30 0.10 0.12 -0.04 2.03 2.50 2buyB1 PRO 373 HD2 0.09 -0.01 0.25 -0.04 3.68 3.97 2buyB1 PRO 373 HD3 0.14 0.38 0.27 -0.04 3.65 4.39 2buyB1 ILE 374 H -0.01 0.06 0.15 -0.55 8.25 7.90 2buyB1 ILE 374 HA -0.02 0.15 0.58 -0.75 4.18 4.14 2buyB1 ILE 374 HB -0.03 -0.05 0.11 -0.04 1.89 1.87 2buyB1 ILE 374 HG12 0.00 -0.03 0.05 -0.04 1.49 1.47 2buyB1 ILE 374 HG13 -0.01 0.01 0.01 -0.04 1.21 1.18 2buyB1 ILE 374 HG23 -0.03 0.00 -0.09 -0.04 0.93 0.77 2buyB1 ILE 374 HD13 -0.00 0.02 -0.12 -0.04 0.88 0.74 2buyB1 GLY 375 H -0.05 0.20 0.18 -0.55 8.43 8.21 2buyB1 GLY 375 HA2 -0.09 0.02 0.30 -0.51 4.01 3.74 2buyB1 GLY 375 HA3 -0.13 0.20 0.83 -0.51 4.01 4.39 2buyB1 GLU 376 H -0.12 0.21 0.15 -0.55 8.60 8.30 2buyB1 GLU 376 HA -0.07 0.10 0.50 -0.75 4.29 4.06 2buyB1 GLU 376 HB2 -0.13 -0.05 0.16 -0.04 2.09 2.03 2buyB1 GLU 376 HB3 -0.09 0.06 -0.03 -0.04 1.99 1.88 2buyB1 GLU 376 HG2 -0.07 0.02 -0.00 -0.04 2.34 2.25 2buyB1 GLU 376 HG3 -0.09 -0.05 0.06 -0.04 2.34 2.22 2buyB1 ARG 377 H -0.06 0.18 0.27 -0.55 8.46 8.30 2buyB1 ARG 377 HA -0.02 0.17 0.50 -0.75 4.34 4.23 2buyB1 ARG 377 HB2 -0.05 0.06 0.35 -0.04 1.90 2.22 2buyB1 ARG 377 HB3 -0.03 -0.03 0.04 -0.04 1.80 1.74 2buyB1 ARG 377 HG2 -0.00 -0.02 0.02 -0.04 1.67 1.63 2buyB1 ARG 377 HG3 -0.03 0.04 0.14 -0.04 1.67 1.78 2buyB1 ARG 377 HD2 -0.01 -0.04 0.06 -0.04 3.22 3.19 2buyB1 ARG 377 HD3 -0.02 0.11 0.14 -0.04 3.22 3.40 2buyB1 VAL 378 H -0.01 0.71 0.39 -0.55 8.24 8.78 2buyB1 VAL 378 HA -0.06 0.17 0.94 -0.75 4.13 4.43 2buyB1 VAL 378 HB 0.17 0.02 -0.19 -0.04 2.12 2.08 2buyB1 VAL 378 HG13 -0.03 -0.00 -0.36 -0.04 0.97 0.53 2buyB1 VAL 378 HG23 0.03 0.00 -0.32 -0.04 0.95 0.62 2buyB1 ILE 379 H -0.04 0.65 0.35 -0.55 8.25 8.66 2buyB1 ILE 379 HA -0.11 0.17 1.04 -0.75 4.18 4.53 2buyB1 ILE 379 HB -0.10 0.03 0.15 -0.04 1.89 1.93 2buyB1 ILE 379 HG12 -0.05 -0.01 -0.02 -0.04 1.49 1.38 2buyB1 ILE 379 HG13 -0.05 -0.08 -0.17 -0.04 1.21 0.87 2buyB1 ILE 379 HG23 -0.17 0.01 -0.12 -0.04 0.93 0.61 2buyB1 ILE 379 HD13 -0.05 0.01 -0.06 -0.04 0.88 0.73 2buyB1 VAL 380 H -0.42 0.67 0.32 -0.55 8.24 8.27 2buyB1 VAL 380 HA -0.03 0.28 1.06 -0.75 4.13 4.69 2buyB1 VAL 380 HB -1.16 -0.04 -0.00 -0.04 2.12 0.87 2buyB1 VAL 380 HG13 -0.11 0.00 -0.17 -0.04 0.97 0.66 2buyB1 VAL 380 HG23 0.06 -0.02 -0.30 -0.04 0.95 0.65 2buyB1 HIS 381 H 0.09 0.62 0.41 -0.55 8.41 8.98 2buyB1 HIS 381 HA -0.90 0.21 0.60 -0.75 4.63 3.79 2buyB1 HIS 381 HB2 -0.65 0.07 0.29 -0.04 3.26 2.93 2buyB1 HIS 381 HB3 -0.28 -0.01 0.04 -0.04 3.20 2.91 2buyB1 HIS 381 HD2 -0.07 0.29 0.06 -0.04 6.97 7.20 2buyB1 HIS 381 HE1 0.05 -0.02 -0.08 -0.04 7.75 7.65 2buyB1 GLY 382 H -1.34 0.50 0.39 -0.55 8.43 7.44 2buyB1 GLY 382 HA2 -0.41 -0.02 0.36 -0.51 4.01 3.42 2buyB1 GLY 382 HA3 -0.34 0.35 0.41 -0.51 4.01 3.92 2buyB1 TYR 383 H 0.06 0.18 0.19 -0.55 8.29 8.17 2buyB1 TYR 383 HA 0.08 0.31 1.02 -0.75 4.56 5.21 2buyB1 TYR 383 HB2 -0.02 -0.06 -0.02 -0.04 3.06 2.92 2buyB1 TYR 383 HB3 0.03 0.13 -0.13 -0.04 2.98 2.97 2buyB1 TYR 383 HD2 0.02 0.09 -0.16 -0.04 7.15 7.06 2buyB1 TYR 383 HE2 -0.03 -0.04 -0.09 -0.04 6.85 6.66 2buyB1 VAL 384 H 0.18 0.63 0.37 -0.55 8.24 8.86 2buyB1 VAL 384 HA 0.02 0.26 0.93 -0.75 4.13 4.58 2buyB1 VAL 384 HB 0.07 0.01 0.23 -0.04 2.12 2.39 2buyB1 VAL 384 HG13 0.02 -0.02 -0.14 -0.04 0.97 0.79 2buyB1 VAL 384 HG23 0.00 0.00 -0.14 -0.04 0.95 0.78 2buyB1 ARG 385 H 0.02 0.67 0.41 -0.55 8.46 9.01 2buyB1 ARG 385 HA 0.05 0.15 0.85 -0.75 4.34 4.64 2buyB1 ARG 385 HB2 0.03 -0.02 -0.27 -0.04 1.90 1.59 2buyB1 ARG 385 HB3 0.04 -0.01 -0.32 -0.04 1.80 1.47 2buyB1 ARG 385 HG2 -0.01 0.04 -0.28 -0.04 1.67 1.38 2buyB1 ARG 385 HG3 -0.01 -0.03 -0.15 -0.04 1.67 1.45 2buyB1 ARG 385 HD2 0.02 -0.06 -0.24 -0.04 3.22 2.90 2buyB1 ARG 385 HD3 0.00 0.17 0.13 -0.04 3.22 3.48 2buyB1 ASP 386 H 0.04 0.48 0.15 -0.55 8.40 8.51 2buyB1 ASP 386 HA 0.00 0.21 0.76 -0.75 4.63 4.84 2buyB1 ASP 386 HB2 0.05 -0.00 -0.13 -0.04 2.71 2.58 2buyB1 ASP 386 HB3 0.05 0.07 -0.03 -0.04 2.70 2.75 2buyB1 GLN 387 H -0.14 0.24 0.08 -0.55 8.47 8.10 2buyB1 GLN 387 HA -0.15 0.14 0.28 -0.75 4.36 3.88 2buyB1 GLN 387 HB2 -0.30 0.03 0.10 -0.04 2.15 1.94 2buyB1 GLN 387 HB3 -0.19 0.11 0.10 -0.04 2.02 2.00 2buyB1 GLN 387 HG2 -0.64 -0.16 0.16 -0.04 2.40 1.71 2buyB1 GLN 387 HG3 -1.49 0.05 -0.15 -0.04 2.39 0.76 2buyB1 GLN 387 HE21 -0.06 0.06 -0.01 -0.04 6.97 6.92 2buyB1 GLN 387 HE22 -0.29 0.01 -0.02 -0.04 7.69 7.35 2buyB1 PHE 388 H -0.17 -0.00 -0.35 -0.55 8.34 7.26 2buyB1 PHE 388 HA 0.04 0.19 0.68 -0.75 4.62 4.78 2buyB1 PHE 388 HB2 0.07 -0.05 0.02 -0.04 3.15 3.15 2buyB1 PHE 388 HB3 0.07 0.04 0.13 -0.04 3.06 3.27 2buyB1 PHE 388 HD2 0.06 0.03 -0.05 -0.04 7.28 7.28 2buyB1 PHE 388 HE2 0.06 0.04 -0.24 -0.04 7.38 7.20 2buyB1 PHE 388 HZ 0.07 -0.02 -0.06 -0.04 7.32 7.26 2buyB1 GLY 389 H 0.01 0.58 -0.38 -0.55 8.43 8.09 2buyB1 GLY 389 HA2 0.02 0.06 0.22 -0.51 4.01 3.80 2buyB1 GLY 389 HA3 0.05 0.09 0.43 -0.51 4.01 4.07 2buyB1 ARG 390 H 0.11 -0.08 -0.27 -0.55 8.46 7.67 2buyB1 ARG 390 HA 0.07 0.21 0.61 -0.75 4.34 4.47 2buyB1 ARG 390 HB2 0.08 -0.11 0.02 -0.04 1.90 1.84 2buyB1 ARG 390 HB3 0.08 0.11 0.04 -0.04 1.80 1.99 2buyB1 ARG 390 HG2 0.15 0.06 -0.05 -0.04 1.67 1.79 2buyB1 ARG 390 HG3 0.18 -0.04 -0.17 -0.04 1.67 1.60 2buyB1 ARG 390 HD2 0.11 -0.11 -0.01 -0.04 3.22 3.18 2buyB1 ARG 390 HD3 0.14 0.05 -0.02 -0.04 3.22 3.35 2buyB1 PRO 391 HA 0.08 0.18 0.50 -0.51 4.44 4.69 2buyB1 PRO 391 HB2 0.09 -0.01 -0.38 -0.04 2.28 1.93 2buyB1 PRO 391 HB3 0.09 0.17 -0.06 -0.04 2.02 2.18 2buyB1 PRO 391 HG2 0.06 -0.01 0.06 -0.04 2.03 2.10 2buyB1 PRO 391 HG3 0.06 0.03 0.09 -0.04 2.03 2.17 2buyB1 PRO 391 HD2 0.06 0.02 0.24 -0.04 3.68 3.96 2buyB1 PRO 391 HD3 0.04 0.19 0.22 -0.04 3.65 4.07 2buyB1 VAL 392 H 0.08 0.59 0.22 -0.55 8.24 8.58 2buyB1 VAL 392 HA 0.04 0.08 0.69 -0.75 4.13 4.18 2buyB1 VAL 392 HB 0.05 0.03 -0.00 -0.04 2.12 2.16 2buyB1 VAL 392 HG13 0.04 -0.02 -0.15 -0.04 0.97 0.80 2buyB1 VAL 392 HG23 0.04 -0.00 -0.30 -0.04 0.95 0.65 2buyB1 LYS 393 H 0.05 0.19 0.04 -0.55 8.42 8.14 2buyB1 LYS 393 HA 0.07 0.28 0.75 -0.75 4.32 4.66 2buyB1 LYS 393 HB2 0.06 -0.01 -0.00 -0.04 1.87 1.88 2buyB1 LYS 393 HB3 0.06 -0.05 -0.07 -0.04 1.79 1.69 2buyB1 LYS 393 HG2 0.07 0.10 -0.15 -0.04 1.46 1.44 2buyB1 LYS 393 HG3 0.06 0.03 -0.15 -0.04 1.46 1.36 2buyB1 LYS 393 HD2 0.05 -0.02 -0.00 -0.04 1.69 1.68 2buyB1 LYS 393 HD3 0.05 -0.08 0.03 -0.04 1.68 1.64 2buyB1 LYS 393 HE2 0.06 0.23 0.10 -0.04 2.99 3.34 2buyB1 LYS 393 HE3 0.06 0.01 0.01 -0.04 2.99 3.03 2buyB1 ASN 394 H 0.06 0.40 0.01 -0.55 8.53 8.45 2buyB1 ASN 394 HA 0.05 0.17 0.36 -0.75 4.76 4.58 2buyB1 ASN 394 HB2 0.10 0.17 -0.08 -0.04 2.88 3.02 2buyB1 ASN 394 HB3 0.10 -0.02 0.20 -0.04 2.79 3.03 2buyB1 ASN 394 HD21 0.05 -0.05 -0.08 -0.04 7.03 6.91 2buyB1 ASN 394 HD22 0.07 0.06 -0.17 -0.04 7.74 7.66 2buyB1 ALA 395 H 0.06 0.04 -0.24 -0.55 8.40 7.72 2buyB1 ALA 395 HA 0.10 0.24 0.69 -0.75 4.34 4.61 2buyB1 ALA 395 HB3 0.05 -0.02 -0.12 -0.04 1.41 1.28 2buyB1 LEU 396 H 0.13 0.71 0.36 -0.55 8.37 9.02 2buyB1 LEU 396 HA 0.08 0.14 0.75 -0.75 4.35 4.57 2buyB1 LEU 396 HB2 0.03 -0.01 0.09 -0.04 1.64 1.71 2buyB1 LEU 396 HB3 0.01 -0.03 0.26 -0.04 1.64 1.84 2buyB1 LEU 396 HG -0.08 -0.02 -0.35 -0.04 1.64 1.15 2buyB1 LEU 396 HD13 0.14 0.03 -0.05 -0.04 0.93 1.01 2buyB1 LEU 396 HD23 -0.76 -0.02 -0.08 -0.04 0.89 -0.01 2buyB1 VAL 397 H 0.03 0.76 0.38 -0.55 8.24 8.86 2buyB1 VAL 397 HA 0.02 0.36 1.08 -0.75 4.13 4.84 2buyB1 VAL 397 HB -0.07 -0.07 0.03 -0.04 2.12 1.96 2buyB1 VAL 397 HG13 -0.18 0.00 -0.19 -0.04 0.97 0.56 2buyB1 VAL 397 HG23 -0.11 0.01 -0.23 -0.04 0.95 0.58 2buyB1 GLU 398 H 0.08 0.60 0.32 -0.55 8.60 9.06 2buyB1 GLU 398 HA 0.02 0.24 1.16 -0.75 4.29 4.96 2buyB1 GLU 398 HB2 0.10 -0.04 0.09 -0.04 2.09 2.20 2buyB1 GLU 398 HB3 0.08 0.06 0.04 -0.04 1.99 2.12 2buyB1 GLU 398 HG2 -0.04 0.04 0.00 -0.04 2.34 2.30 2buyB1 GLU 398 HG3 -0.02 -0.08 -0.37 -0.04 2.34 1.82 2buyB1 VAL 399 H 0.02 0.58 0.32 -0.55 8.24 8.61 2buyB1 VAL 399 HA 0.10 0.39 1.18 -0.75 4.13 5.05 2buyB1 VAL 399 HB -0.19 0.06 0.01 -0.04 2.12 1.96 2buyB1 VAL 399 HG13 -0.30 -0.02 -0.31 -0.04 0.97 0.30 2buyB1 VAL 399 HG23 -0.45 -0.03 -0.20 -0.04 0.95 0.23 2buyB1 TRP 400 H -0.18 0.56 0.38 -0.55 7.97 8.18 2buyB1 TRP 400 HA -0.05 0.40 0.91 -0.75 4.62 5.13 2buyB1 TRP 400 HB2 -0.04 0.06 0.19 -0.04 3.23 3.40 2buyB1 TRP 400 HB3 -0.07 0.03 -0.12 -0.04 3.23 3.02 2buyB1 TRP 400 HD1 -0.14 0.01 -0.14 -0.04 7.22 6.91 2buyB1 TRP 400 HE1 -0.77 -0.02 -0.08 -0.04 10.20 9.29 2buyB1 TRP 400 HE3 -0.05 -0.06 -0.46 -0.04 7.59 6.98 2buyB1 TRP 400 HZ2 -0.24 0.00 -0.07 -0.04 7.44 7.10 2buyB1 TRP 400 HZ3 -0.05 0.02 -0.30 -0.04 7.13 6.76 2buyB1 TRP 400 HH2 -0.09 0.02 -0.11 -0.04 7.19 6.97 2buyB1 GLN 401 H 0.22 0.61 0.42 -0.55 8.47 9.18 2buyB1 GLN 401 HA 0.02 0.04 0.69 -0.75 4.36 4.36 2buyB1 GLN 401 HB2 -0.14 0.07 0.22 -0.04 2.15 2.25 2buyB1 GLN 401 HB3 -0.11 -0.01 -0.06 -0.04 2.02 1.80 2buyB1 GLN 401 HG2 0.14 -0.07 -0.16 -0.04 2.40 2.27 2buyB1 GLN 401 HG3 0.26 0.06 -0.25 -0.04 2.39 2.43 2buyB1 GLN 401 HE21 0.03 0.50 0.05 -0.04 6.97 7.51 2buyB1 GLN 401 HE22 0.02 0.42 -0.01 -0.04 7.69 8.08 2buyB1 ALA 402 H -0.51 0.17 0.16 -0.55 8.40 7.68 2buyB1 ALA 402 HA -0.57 0.11 0.54 -0.75 4.34 3.66 2buyB1 ALA 402 HB3 -0.81 -0.03 -0.16 -0.04 1.41 0.37 2buyB1 ASN 403 H -0.10 0.54 0.20 -0.55 8.53 8.63 2buyB1 ASN 403 HA -0.51 0.25 0.62 -0.75 4.76 4.36 2buyB1 ASN 403 HB2 -0.28 -0.08 0.22 -0.04 2.88 2.70 2buyB1 ASN 403 HB3 0.13 0.13 0.10 -0.04 2.79 3.11 2buyB1 ASN 403 HD21 0.03 0.56 0.21 -0.04 7.03 7.78 2buyB1 ASN 403 HD22 0.06 -0.16 0.14 -0.04 7.74 7.74 2buyB1 ALA 404 H -0.30 0.21 0.16 -0.55 8.40 7.91 2buyB1 ALA 404 HA -0.17 0.28 0.52 -0.75 4.34 4.22 2buyB1 ALA 404 HB3 -0.14 0.01 0.13 -0.04 1.41 1.36 2buyB1 SER 405 H -0.04 0.07 -0.24 -0.55 8.46 7.70 2buyB1 SER 405 HA 0.05 0.14 0.55 -0.75 4.49 4.47 2buyB1 SER 405 HB2 0.05 0.08 -0.19 -0.04 3.95 3.84 2buyB1 SER 405 HB3 0.03 -0.13 0.08 -0.04 3.93 3.87 2buyB1 GLY 406 H 0.00 0.31 -0.39 -0.55 8.43 7.80 2buyB1 GLY 406 HA2 0.05 0.18 0.14 -0.51 4.01 3.87 2buyB1 GLY 406 HA3 0.26 0.37 0.54 -0.51 4.01 4.67 2buyB1 ARG 407 H 0.06 -0.08 -0.12 -0.55 8.46 7.77 2buyB1 ARG 407 HA 0.35 0.18 0.86 -0.75 4.34 4.97 2buyB1 ARG 407 HB2 0.16 0.06 -0.36 -0.04 1.90 1.72 2buyB1 ARG 407 HB3 0.09 -0.10 -0.13 -0.04 1.80 1.61 2buyB1 ARG 407 HG2 0.09 -0.02 -0.27 -0.04 1.67 1.42 2buyB1 ARG 407 HG3 0.14 0.05 -0.30 -0.04 1.67 1.52 2buyB1 ARG 407 HD2 0.30 -0.19 0.04 -0.04 3.22 3.33 2buyB1 ARG 407 HD3 0.14 0.19 -0.11 -0.04 3.22 3.40 2buyB1 TYR 408 H 0.33 0.18 0.14 -0.55 8.29 8.38 2buyB1 TYR 408 HA 0.06 0.14 0.74 -0.75 4.56 4.75 2buyB1 TYR 408 HB2 -0.02 -0.03 0.07 -0.04 3.06 3.05 2buyB1 TYR 408 HB3 0.02 0.04 -0.15 -0.04 2.98 2.86 2buyB1 TYR 408 HD2 -0.31 0.06 -0.11 -0.04 7.15 6.75 2buyB1 TYR 408 HE2 -0.50 0.02 -0.14 -0.04 6.85 6.19 2buyB1 ARG 409 H 0.16 0.29 0.11 -0.55 8.46 8.47 2buyB1 ARG 409 HA 0.09 0.10 0.64 -0.75 4.34 4.42 2buyB1 ARG 409 HB2 0.03 0.03 0.15 -0.04 1.90 2.07 2buyB1 ARG 409 HB3 -0.02 0.12 0.32 -0.04 1.80 2.18 2buyB1 ARG 409 HG2 -0.04 -0.06 0.03 -0.04 1.67 1.57 2buyB1 ARG 409 HG3 0.02 -0.03 0.05 -0.04 1.67 1.66 2buyB1 ARG 409 HD2 -0.31 0.07 0.21 -0.04 3.22 3.14 2buyB1 ARG 409 HD3 -0.16 -0.07 0.07 -0.04 3.22 3.01 2buyB1 HIS 410 H 0.17 0.55 -0.03 -0.55 8.41 8.56 2buyB1 HIS 410 HA -0.01 0.19 0.72 -0.75 4.63 4.77 2buyB1 HIS 410 HB2 0.00 0.03 -0.31 -0.04 3.26 2.95 2buyB1 HIS 410 HB3 0.01 -0.06 -0.13 -0.04 3.20 2.98 2buyB1 HIS 410 HD2 -0.13 0.05 -0.02 -0.04 6.97 6.83 2buyB1 HIS 410 HE1 -0.05 0.01 -0.00 -0.04 7.75 7.66 2buyB1 PRO 411 HA 0.03 0.11 0.40 -0.51 4.44 4.46 2buyB1 PRO 411 HB2 -0.03 -0.01 0.08 -0.04 2.28 2.29 2buyB1 PRO 411 HB3 -0.03 0.04 0.08 -0.04 2.02 2.07 2buyB1 PRO 411 HG2 -0.21 0.04 0.08 -0.04 2.03 1.90 2buyB1 PRO 411 HG3 -0.12 0.06 0.06 -0.04 2.03 1.99 2buyB1 PRO 411 HD2 -1.18 0.08 0.17 -0.04 3.68 2.71 2buyB1 PRO 411 HD3 -0.42 0.20 0.18 -0.04 3.65 3.58 2buyB1 ASN 412 H 0.58 0.07 -0.21 -0.55 8.53 8.44 2buyB1 ASN 412 HA 0.11 0.13 0.37 -0.75 4.76 4.62 2buyB1 ASN 412 HB2 0.02 0.00 0.00 -0.04 2.88 2.87 2buyB1 ASN 412 HB3 0.05 0.01 0.14 -0.04 2.79 2.95 2buyB1 ASN 412 HD21 0.10 0.00 -0.00 -0.04 7.03 7.09 2buyB1 ASN 412 HD22 0.06 0.02 -0.00 -0.04 7.74 7.78 2buyB1 ASP 413 H 0.17 0.54 -0.48 -0.55 8.40 8.08 2buyB1 ASP 413 HA 0.18 0.09 0.94 -0.75 4.63 5.08 2buyB1 ASP 413 HB2 0.17 -0.08 0.01 -0.04 2.71 2.77 2buyB1 ASP 413 HB3 0.22 0.22 0.24 -0.04 2.70 3.33 2buyB1 GLN 414 H 0.14 0.16 0.13 -0.55 8.47 8.36 2buyB1 GLN 414 HA 0.10 0.28 0.84 -0.75 4.36 4.83 2buyB1 GLN 414 HB2 0.08 -0.03 0.06 -0.04 2.15 2.23 2buyB1 GLN 414 HB3 0.07 -0.02 0.15 -0.04 2.02 2.18 2buyB1 GLN 414 HG2 0.08 0.03 -0.19 -0.04 2.40 2.27 2buyB1 GLN 414 HG3 0.05 -0.04 -0.03 -0.04 2.39 2.33 2buyB1 GLN 414 HE21 0.04 -0.01 -0.02 -0.04 6.97 6.94 2buyB1 GLN 414 HE22 0.04 -0.06 -0.02 -0.04 7.69 7.61 2buyB1 TYR 415 H 0.29 0.03 -0.15 -0.55 8.29 7.91 2buyB1 TYR 415 HA -0.00 0.01 0.44 -0.75 4.56 4.25 2buyB1 TYR 415 HB2 -0.01 0.05 0.15 -0.04 3.06 3.21 2buyB1 TYR 415 HB3 0.14 0.04 0.08 -0.04 2.98 3.20 2buyB1 TYR 415 HD2 0.03 0.06 -0.02 -0.04 7.15 7.18 2buyB1 TYR 415 HE2 0.07 0.18 0.06 -0.04 6.85 7.13 2buyB1 ILE 416 H -0.13 0.07 0.18 -0.55 8.25 7.82 2buyB1 ILE 416 HA -0.13 0.16 0.45 -0.75 4.18 3.90 2buyB1 ILE 416 HB -0.06 0.02 0.13 -0.04 1.89 1.94 2buyB1 ILE 416 HG12 -0.13 -0.02 -0.01 -0.04 1.49 1.29 2buyB1 ILE 416 HG13 -0.07 0.02 0.09 -0.04 1.21 1.21 2buyB1 ILE 416 HG23 -0.17 -0.01 -0.03 -0.04 0.93 0.68 2buyB1 ILE 416 HD13 -0.02 -0.01 0.01 -0.04 0.88 0.82 2buyB1 GLY 417 H -1.97 -0.01 -0.34 -0.55 8.43 5.56 2buyB1 GLY 417 HA2 -0.28 -0.03 0.39 -0.51 4.01 3.58 2buyB1 GLY 417 HA3 -0.32 0.12 0.15 -0.51 4.01 3.46 2buyB1 ALA 418 H -0.06 0.01 0.16 -0.55 8.40 7.97 2buyB1 ALA 418 HA -0.03 0.12 0.36 -0.75 4.34 4.04 2buyB1 ALA 418 HB3 -0.01 0.00 0.10 -0.04 1.41 1.46 2buyB1 MET 419 H 0.02 0.11 0.17 -0.55 8.47 8.22 2buyB1 MET 419 HA 0.06 0.08 0.48 -0.75 4.52 4.38 2buyB1 MET 419 HB2 0.05 0.09 0.08 -0.04 2.15 2.33 2buyB1 MET 419 HB3 0.05 -0.05 0.01 -0.04 2.03 2.00 2buyB1 MET 419 HG2 0.07 -0.00 -0.07 -0.04 2.63 2.58 2buyB1 MET 419 HG3 0.09 -0.04 -0.08 -0.04 2.56 2.48 2buyB1 MET 419 HE3 0.07 0.01 0.01 -0.04 2.10 2.15 2buyB1 ASP 420 H 0.10 0.26 0.13 -0.55 8.40 8.34 2buyB1 ASP 420 HA 0.06 0.21 0.87 -0.75 4.63 5.01 2buyB1 ASP 420 HB2 0.03 0.02 0.06 -0.04 2.71 2.78 2buyB1 ASP 420 HB3 0.17 0.04 0.24 -0.04 2.70 3.10 2buyB1 PRO 421 HA 0.13 0.14 0.43 -0.51 4.44 4.62 2buyB1 PRO 421 HB2 0.04 0.01 0.07 -0.04 2.28 2.36 2buyB1 PRO 421 HB3 0.05 0.04 0.11 -0.04 2.02 2.17 2buyB1 PRO 421 HG2 0.05 0.00 0.01 -0.04 2.03 2.05 2buyB1 PRO 421 HG3 0.04 0.05 0.06 -0.04 2.03 2.13 2buyB1 PRO 421 HD2 0.06 0.05 0.22 -0.04 3.68 3.96 2buyB1 PRO 421 HD3 0.05 0.23 0.14 -0.04 3.65 4.03 2buyB1 ASN 422 H 0.13 -0.03 -0.51 -0.55 8.53 7.58 2buyB1 ASN 422 HA 0.12 0.32 0.92 -0.75 4.76 5.37 2buyB1 ASN 422 HB2 0.10 -0.04 -0.23 -0.04 2.88 2.68 2buyB1 ASN 422 HB3 0.10 0.13 0.05 -0.04 2.79 3.04 2buyB1 ASN 422 HD21 0.03 -0.08 -0.13 -0.04 7.03 6.81 2buyB1 ASN 422 HD22 0.05 0.13 -0.21 -0.04 7.74 7.67 2buyB1 PHE 423 H 0.30 0.50 -0.16 -0.55 8.34 8.43 2buyB1 PHE 423 HA 0.11 0.16 0.85 -0.75 4.62 4.98 2buyB1 PHE 423 HB2 0.04 -0.09 -0.06 -0.04 3.15 2.99 2buyB1 PHE 423 HB3 0.02 0.00 0.10 -0.04 3.06 3.14 2buyB1 PHE 423 HD2 0.00 0.07 -0.13 -0.04 7.28 7.18 2buyB1 PHE 423 HE2 -0.01 0.03 -0.25 -0.04 7.38 7.11 2buyB1 PHE 423 HZ 0.00 0.04 -0.06 -0.04 7.32 7.26 2buyB1 GLY 424 H -0.71 0.07 0.14 -0.55 8.43 7.39 2buyB1 GLY 424 HA2 -0.85 0.19 0.76 -0.51 4.01 3.60 2buyB1 GLY 424 HA3 -0.82 0.02 0.33 -0.51 4.01 3.03 2buyB1 GLY 425 H -1.00 0.03 0.19 -0.55 8.43 7.10 2buyB1 GLY 425 HA2 -0.46 -0.01 0.30 -0.51 4.01 3.33 2buyB1 GLY 425 HA3 -0.15 0.32 0.88 -0.51 4.01 4.55 2buyB1 CYS 426 H -0.23 0.12 0.13 -0.55 8.50 7.96 2buyB1 CYS 426 HA 0.03 0.35 0.82 -0.75 4.58 5.03 2buyB1 CYS 426 HB2 -0.02 0.07 0.19 -0.04 2.97 3.17 2buyB1 CYS 426 HB3 -0.01 0.03 -0.02 -0.04 2.97 2.92 2buyB1 GLY 427 H -0.02 0.55 0.39 -0.55 8.43 8.81 2buyB1 GLY 427 HA2 -0.02 0.19 0.70 -0.51 4.01 4.37 2buyB1 GLY 427 HA3 -0.05 -0.04 0.40 -0.51 4.01 3.81 2buyB1 ARG 428 H 0.04 0.63 0.28 -0.55 8.46 8.87 2buyB1 ARG 428 HA 0.02 0.34 0.79 -0.75 4.34 4.74 2buyB1 ARG 428 HB2 0.13 0.01 0.11 -0.04 1.90 2.11 2buyB1 ARG 428 HB3 0.00 0.06 -0.02 -0.04 1.80 1.80 2buyB1 ARG 428 HG2 0.01 -0.04 -0.10 -0.04 1.67 1.50 2buyB1 ARG 428 HG3 0.22 -0.03 -0.14 -0.04 1.67 1.67 2buyB1 ARG 428 HD2 -0.27 0.01 -0.09 -0.04 3.22 2.84 2buyB1 ARG 428 HD3 -0.16 0.01 -0.08 -0.04 3.22 2.96 2buyB1 MET 429 H 0.10 0.65 0.40 -0.55 8.47 9.08 2buyB1 MET 429 HA -0.02 0.04 0.48 -0.75 4.52 4.26 2buyB1 MET 429 HB2 0.02 0.03 0.13 -0.04 2.15 2.29 2buyB1 MET 429 HB3 0.08 0.10 0.03 -0.04 2.03 2.20 2buyB1 MET 429 HG2 0.02 0.02 -0.06 -0.04 2.63 2.57 2buyB1 MET 429 HG3 0.09 -0.02 -0.22 -0.04 2.56 2.37 2buyB1 MET 429 HE3 -0.24 0.00 -0.33 -0.04 2.10 1.49 2buyB1 LEU 430 H -0.23 0.18 0.20 -0.55 8.37 7.97 2buyB1 LEU 430 HA -0.05 0.43 0.99 -0.75 4.35 4.97 2buyB1 LEU 430 HB2 -0.25 -0.08 0.10 -0.04 1.64 1.37 2buyB1 LEU 430 HB3 -0.07 0.06 -0.01 -0.04 1.64 1.58 2buyB1 LEU 430 HG -0.95 -0.08 -0.21 -0.04 1.64 0.35 2buyB1 LEU 430 HD13 -0.17 -0.01 -0.10 -0.04 0.93 0.61 2buyB1 LEU 430 HD23 0.12 0.05 -0.21 -0.04 0.89 0.81 2buyB1 THR 431 H 0.02 0.38 0.20 -0.55 8.28 8.33 2buyB1 THR 431 HA 0.06 0.27 0.57 -0.75 4.39 4.54 2buyB1 THR 431 HB 0.09 -0.05 -0.02 -0.04 4.32 4.30 2buyB1 THR 431 HG23 0.05 0.03 -0.09 -0.04 1.22 1.17 2buyB1 ASP 432 H 0.09 0.39 0.28 -0.55 8.40 8.61 2buyB1 ASP 432 HA 0.05 0.24 0.78 -0.75 4.63 4.95 2buyB1 ASP 432 HB2 0.07 -0.08 0.27 -0.04 2.71 2.94 2buyB1 ASP 432 HB3 0.09 0.16 0.17 -0.04 2.70 3.08 2buyB1 ASP 433 H 0.06 0.19 0.20 -0.55 8.40 8.31 2buyB1 ASP 433 HA 0.07 0.14 0.47 -0.75 4.63 4.56 2buyB1 ASP 433 HB2 0.05 -0.02 0.11 -0.04 2.71 2.82 2buyB1 ASP 433 HB3 0.05 0.07 0.08 -0.04 2.70 2.86 2buyB1 ASN 434 H 0.12 -0.02 -0.22 -0.55 8.53 7.86 2buyB1 ASN 434 HA 0.11 0.25 0.74 -0.75 4.76 5.10 2buyB1 ASN 434 HB2 0.20 -0.09 0.04 -0.04 2.88 2.99 2buyB1 ASN 434 HB3 0.23 0.07 0.12 -0.04 2.79 3.17 2buyB1 ASN 434 HD21 0.03 0.03 -0.01 -0.04 7.03 7.05 2buyB1 ASN 434 HD22 0.05 -0.01 0.01 -0.04 7.74 7.76 2buyB1 GLY 435 H 0.13 0.32 -0.41 -0.55 8.43 7.92 2buyB1 GLY 435 HA2 0.12 0.39 0.38 -0.51 4.01 4.39 2buyB1 GLY 435 HA3 0.18 0.17 0.69 -0.51 4.01 4.55 2buyB1 TYR 436 H 0.22 -0.17 -0.15 -0.55 8.29 7.64 2buyB1 TYR 436 HA -0.42 0.36 0.70 -0.75 4.56 4.45 2buyB1 TYR 436 HB2 -0.19 0.00 -0.00 -0.04 3.06 2.84 2buyB1 TYR 436 HB3 -0.08 -0.15 0.11 -0.04 2.98 2.82 2buyB1 TYR 436 HD2 -0.89 -0.03 -0.09 -0.04 7.15 6.09 2buyB1 TYR 436 HE2 -0.26 -0.03 -0.06 -0.04 6.85 6.46 2buyB1 TYR 437 H -1.01 0.61 0.43 -0.55 8.29 7.77 2buyB1 TYR 437 HA -0.23 0.13 0.62 -0.75 4.56 4.33 2buyB1 TYR 437 HB2 -0.06 0.01 -0.04 -0.04 3.06 2.92 2buyB1 TYR 437 HB3 -0.12 0.01 -0.18 -0.04 2.98 2.65 2buyB1 TYR 437 HD2 -0.01 0.03 -0.33 -0.04 7.15 6.79 2buyB1 TYR 437 HE2 -0.00 0.02 -0.33 -0.04 6.85 6.50 2buyB1 VAL 438 H 0.02 0.29 0.16 -0.55 8.24 8.16 2buyB1 VAL 438 HA -0.25 0.31 0.81 -0.75 4.13 4.25 2buyB1 VAL 438 HB -0.29 0.02 0.01 -0.04 2.12 1.82 2buyB1 VAL 438 HG13 0.01 -0.03 -0.03 -0.04 0.97 0.88 2buyB1 VAL 438 HG23 -0.06 0.01 -0.05 -0.04 0.95 0.81 2buyB1 PHE 439 H -0.11 0.66 0.39 -0.55 8.34 8.73 2buyB1 PHE 439 HA 0.06 0.21 0.68 -0.75 4.62 4.82 2buyB1 PHE 439 HB2 0.10 0.09 0.20 -0.04 3.15 3.50 2buyB1 PHE 439 HB3 0.12 0.00 -0.10 -0.04 3.06 3.04 2buyB1 PHE 439 HD2 0.21 0.02 -0.32 -0.04 7.28 7.15 2buyB1 PHE 439 HE2 0.23 0.00 -0.26 -0.04 7.38 7.31 2buyB1 PHE 439 HZ 0.35 0.02 -0.21 -0.04 7.32 7.44 2buyB1 ARG 440 H 0.28 0.53 0.44 -0.55 8.46 9.16 2buyB1 ARG 440 HA -0.01 0.24 1.06 -0.75 4.34 4.88 2buyB1 ARG 440 HB2 0.04 0.03 -0.01 -0.04 1.90 1.92 2buyB1 ARG 440 HB3 0.10 -0.08 0.21 -0.04 1.80 1.99 2buyB1 ARG 440 HG2 0.08 -0.14 -0.10 -0.04 1.67 1.47 2buyB1 ARG 440 HG3 0.03 0.13 0.03 -0.04 1.67 1.82 2buyB1 ARG 440 HD2 0.02 0.03 -0.06 -0.04 3.22 3.17 2buyB1 ARG 440 HD3 0.03 0.02 -0.04 -0.04 3.22 3.19 2buyB1 THR 441 H 0.08 0.81 0.35 -0.55 8.28 8.98 2buyB1 THR 441 HA 0.26 -0.06 0.41 -0.75 4.39 4.24 2buyB1 THR 441 HB 0.48 0.02 -0.35 -0.04 4.32 4.43 2buyB1 THR 441 HG23 0.22 0.03 -0.38 -0.04 1.22 1.04 2buyB1 ILE 442 H 0.19 0.20 0.02 -0.55 8.25 8.10 2buyB1 ILE 442 HA -0.07 0.26 0.58 -0.75 4.18 4.19 2buyB1 ILE 442 HB -0.66 -0.03 -0.04 -0.04 1.89 1.12 2buyB1 ILE 442 HG12 0.06 -0.09 -0.29 -0.04 1.49 1.12 2buyB1 ILE 442 HG13 -0.20 0.00 -0.26 -0.04 1.21 0.71 2buyB1 ILE 442 HG23 -0.29 0.03 -0.21 -0.04 0.93 0.41 2buyB1 ILE 442 HD13 -0.04 0.01 -0.46 -0.04 0.88 0.35 2buyB1 LYS 443 H -0.14 0.46 0.15 -0.55 8.42 8.34 2buyB1 LYS 443 HA -0.23 0.08 0.35 -0.75 4.32 3.77 2buyB1 LYS 443 HB2 -0.30 -0.02 0.01 -0.04 1.87 1.52 2buyB1 LYS 443 HB3 -0.25 -0.12 0.09 -0.04 1.79 1.47 2buyB1 LYS 443 HG2 -0.49 0.25 -0.23 -0.04 1.46 0.95 2buyB1 LYS 443 HG3 -1.28 -0.02 -0.07 -0.04 1.46 0.05 2buyB1 LYS 443 HD2 -0.40 -0.05 -0.07 -0.04 1.69 1.13 2buyB1 LYS 443 HD3 -0.29 -0.03 -0.07 -0.04 1.68 1.25 2buyB1 LYS 443 HE2 -0.33 -0.01 -0.04 -0.04 2.99 2.57 2buyB1 LYS 443 HE3 -1.33 0.01 -0.08 -0.04 2.99 1.56 2buyB1 PRO 444 HA -0.20 0.13 0.17 -0.51 4.44 4.03 2buyB1 PRO 444 HB2 -0.22 0.04 -0.01 -0.04 2.28 2.06 2buyB1 PRO 444 HB3 -0.17 0.17 0.08 -0.04 2.02 2.05 2buyB1 PRO 444 HG2 -0.08 -0.17 -0.03 -0.04 2.03 1.71 2buyB1 PRO 444 HG3 -0.13 0.23 -0.05 -0.04 2.03 2.04 2buyB1 PRO 444 HD2 -0.26 -0.04 0.06 -0.04 3.68 3.40 2buyB1 PRO 444 HD3 -0.02 0.18 0.11 -0.04 3.65 3.88 2buyB1 GLY 445 H -0.09 0.34 0.14 -0.55 8.43 8.27 2buyB1 GLY 445 HA2 -0.02 0.08 0.68 -0.51 4.01 4.24 2buyB1 GLY 445 HA3 0.04 0.11 0.16 -0.51 4.01 3.80 2buyB1 PRO 446 HA 0.24 0.11 0.11 -0.51 4.44 4.39 2buyB1 PRO 446 HB2 0.35 -0.02 -0.04 -0.04 2.28 2.53 2buyB1 PRO 446 HB3 0.28 0.17 0.07 -0.04 2.02 2.50 2buyB1 PRO 446 HG2 0.07 -0.02 0.06 -0.04 2.03 2.10 2buyB1 PRO 446 HG3 0.11 -0.12 0.08 -0.04 2.03 2.05 2buyB1 PRO 446 HD2 0.10 0.11 0.17 -0.04 3.68 4.02 2buyB1 PRO 446 HD3 0.03 0.16 0.22 -0.04 3.65 4.02 2buyB1 TYR 447 H 0.35 0.28 0.13 -0.55 8.29 8.50 2buyB1 TYR 447 HA -0.08 0.29 0.96 -0.75 4.56 4.98 2buyB1 TYR 447 HB2 0.12 0.05 -0.05 -0.04 3.06 3.14 2buyB1 TYR 447 HB3 0.14 -0.12 0.14 -0.04 2.98 3.10 2buyB1 TYR 447 HD2 -0.01 0.20 0.01 -0.04 7.15 7.31 2buyB1 TYR 447 HE2 0.12 -0.12 0.04 -0.04 6.85 6.86 2buyB1 PRO 448 HA -1.11 0.25 0.81 -0.51 4.44 3.88 2buyB1 PRO 448 HB2 -1.21 0.04 0.07 -0.04 2.28 1.14 2buyB1 PRO 448 HB3 -3.45 -0.01 0.09 -0.04 2.02 -1.39 2buyB1 PRO 448 HG2 -1.29 -0.02 0.14 -0.04 2.03 0.82 2buyB1 PRO 448 HG3 -1.55 -0.02 0.11 -0.04 2.03 0.53 2buyB1 PRO 448 HD2 -1.34 0.13 0.32 -0.04 3.68 2.75 2buyB1 PRO 448 HD3 -0.87 0.21 0.20 -0.04 3.65 3.15 2buyB1 TRP 449 H -0.34 0.64 0.32 -0.55 7.97 8.03 2buyB1 TRP 449 HA -0.35 0.11 0.59 -0.75 4.62 4.22 2buyB1 TRP 449 HB2 -0.02 -0.05 0.03 -0.04 3.23 3.16 2buyB1 TRP 449 HB3 -0.04 0.10 -0.21 -0.04 3.23 3.04 2buyB1 TRP 449 HD1 -0.19 0.11 -0.16 -0.04 7.22 6.95 2buyB1 TRP 449 HE1 -0.04 -0.02 -0.33 -0.04 10.20 9.78 2buyB1 TRP 449 HE3 0.04 0.05 -0.17 -0.04 7.59 7.48 2buyB1 TRP 449 HZ2 -0.12 -0.06 -0.03 -0.04 7.44 7.19 2buyB1 TRP 449 HZ3 0.22 -0.02 -0.06 -0.04 7.13 7.23 2buyB1 TRP 449 HH2 -0.13 -0.03 -0.02 -0.04 7.19 6.97 2buyB1 ARG 450 H 0.07 0.15 0.08 -0.55 8.46 8.20 2buyB1 ARG 450 HA -0.34 0.29 0.91 -0.75 4.34 4.45 2buyB1 ARG 450 HB2 -0.08 -0.02 0.06 -0.04 1.90 1.82 2buyB1 ARG 450 HB3 -0.05 -0.02 0.18 -0.04 1.80 1.87 2buyB1 ARG 450 HG2 -0.17 0.08 -0.21 -0.04 1.67 1.34 2buyB1 ARG 450 HG3 -0.11 -0.01 -0.04 -0.04 1.67 1.48 2buyB1 ARG 450 HD2 -0.07 0.03 -0.10 -0.04 3.22 3.04 2buyB1 ARG 450 HD3 -0.07 -0.03 -0.07 -0.04 3.22 3.01 2buyB1 ASN 451 H -0.68 0.50 0.03 -0.55 8.53 7.84 2buyB1 ASN 451 HA -0.34 0.04 0.64 -0.75 4.76 4.34 2buyB1 ASN 451 HB2 -2.34 0.01 -0.04 -0.04 2.88 0.46 2buyB1 ASN 451 HB3 -0.96 -0.11 0.24 -0.04 2.79 1.92 2buyB1 ASN 451 HD21 -0.03 0.60 0.26 -0.04 7.03 7.81 2buyB1 ASN 451 HD22 -0.24 -0.11 0.14 -0.04 7.74 7.49 2buyB1 ARG 452 H -0.39 0.12 0.20 -0.55 8.46 7.83 2buyB1 ARG 452 HA -0.14 0.17 0.70 -0.75 4.34 4.31 2buyB1 ARG 452 HB2 -0.15 0.01 0.07 -0.04 1.90 1.78 2buyB1 ARG 452 HB3 -0.09 -0.04 0.12 -0.04 1.80 1.74 2buyB1 ARG 452 HG2 -0.08 0.04 0.05 -0.04 1.67 1.64 2buyB1 ARG 452 HG3 -0.13 -0.01 0.01 -0.04 1.67 1.51 2buyB1 ARG 452 HD2 -0.05 -0.02 0.03 -0.04 3.22 3.14 2buyB1 ARG 452 HD3 -0.05 0.04 0.03 -0.04 3.22 3.20 2buyB1 ILE 453 H -0.10 0.14 0.12 -0.55 8.25 7.86 2buyB1 ILE 453 HA -0.15 0.11 0.18 -0.75 4.18 3.57 2buyB1 ILE 453 HB -0.06 0.01 0.12 -0.04 1.89 1.91 2buyB1 ILE 453 HG12 -0.04 -0.01 0.01 -0.04 1.49 1.42 2buyB1 ILE 453 HG13 -0.06 0.03 0.00 -0.04 1.21 1.14 2buyB1 ILE 453 HG23 -0.03 0.00 -0.00 -0.04 0.93 0.86 2buyB1 ILE 453 HD13 -0.07 0.01 0.02 -0.04 0.88 0.79 2buyB1 ASN 454 H -0.07 0.01 -0.28 -0.55 8.53 7.64 2buyB1 ASN 454 HA -0.01 0.21 0.68 -0.75 4.76 4.89 2buyB1 ASN 454 HB2 0.04 -0.07 0.01 -0.04 2.88 2.81 2buyB1 ASN 454 HB3 0.08 -0.00 0.13 -0.04 2.79 2.96 2buyB1 ASN 454 HD21 0.12 0.00 0.00 -0.04 7.03 7.12 2buyB1 ASN 454 HD22 0.07 -0.03 0.01 -0.04 7.74 7.75 2buyB1 GLU 455 H -0.34 0.42 -0.20 -0.55 8.60 7.94 2buyB1 GLU 455 HA -0.03 0.09 0.69 -0.75 4.29 4.29 2buyB1 GLU 455 HB2 -0.68 -0.04 0.19 -0.04 2.09 1.52 2buyB1 GLU 455 HB3 -1.34 0.04 -0.01 -0.04 1.99 0.63 2buyB1 GLU 455 HG2 -0.74 -0.04 0.02 -0.04 2.34 1.54 2buyB1 GLU 455 HG3 0.05 0.06 0.03 -0.04 2.34 2.44 2buyB1 TRP 456 H 0.32 0.23 0.15 -0.55 7.97 8.12 2buyB1 TRP 456 HA 0.20 0.22 0.93 -0.75 4.62 5.21 2buyB1 TRP 456 HB2 0.05 -0.05 0.00 -0.04 3.23 3.19 2buyB1 TRP 456 HB3 0.07 0.06 -0.16 -0.04 3.23 3.16 2buyB1 TRP 456 HD1 -0.02 0.18 -0.35 -0.04 7.22 6.99 2buyB1 TRP 456 HE1 -0.03 -0.04 -0.10 -0.04 10.20 9.98 2buyB1 TRP 456 HE3 0.00 0.02 -0.32 -0.04 7.59 7.25 2buyB1 TRP 456 HZ2 -0.00 -0.03 -0.03 -0.04 7.44 7.34 2buyB1 TRP 456 HZ3 -0.01 0.12 -0.08 -0.04 7.13 7.12 2buyB1 TRP 456 HH2 0.08 -0.02 -0.01 -0.04 7.19 7.19 2buyB1 ARG 457 H 0.32 0.84 0.27 -0.55 8.46 9.34 2buyB1 ARG 457 HA 0.15 0.05 0.73 -0.75 4.34 4.51 2buyB1 ARG 457 HB2 0.26 -0.13 0.19 -0.04 1.90 2.18 2buyB1 ARG 457 HB3 -0.08 0.15 0.05 -0.04 1.80 1.88 2buyB1 ARG 457 HG2 -0.37 0.07 0.01 -0.04 1.67 1.33 2buyB1 ARG 457 HG3 -0.33 -0.00 -0.01 -0.04 1.67 1.29 2buyB1 ARG 457 HD2 -0.13 -0.06 -0.10 -0.04 3.22 2.88 2buyB1 ARG 457 HD3 -1.19 -0.03 -0.06 -0.04 3.22 1.91 2buyB1 PRO 458 HA 0.17 -0.03 0.41 -0.51 4.44 4.48 2buyB1 PRO 458 HB2 0.34 0.21 -0.13 -0.04 2.28 2.65 2buyB1 PRO 458 HB3 0.11 -0.14 -0.02 -0.04 2.02 1.93 2buyB1 PRO 458 HG2 -0.19 0.06 -0.06 -0.04 2.03 1.80 2buyB1 PRO 458 HG3 0.02 0.12 -0.37 -0.04 2.03 1.75 2buyB1 PRO 458 HD2 0.09 0.12 0.09 -0.04 3.68 3.95 2buyB1 PRO 458 HD3 0.06 0.13 0.24 -0.04 3.65 4.04 2buyB1 ALA 459 H 0.18 -0.01 0.10 -0.55 8.40 8.12 2buyB1 ALA 459 HA 0.12 0.15 0.13 -0.75 4.34 3.99 2buyB1 ALA 459 HB3 0.08 -0.00 0.02 -0.04 1.41 1.46 2buyB1 HIS 460 H -0.24 0.26 0.15 -0.55 8.41 8.03 2buyB1 HIS 460 HA -0.36 0.18 0.74 -0.75 4.63 4.45 2buyB1 HIS 460 HB2 -0.82 0.02 -0.03 -0.04 3.26 2.39 2buyB1 HIS 460 HB3 -0.28 0.04 -0.44 -0.04 3.20 2.48 2buyB1 HIS 460 HD2 -1.05 -0.00 -0.27 -0.04 6.97 5.60 2buyB1 HIS 460 HE1 0.05 -0.04 -0.03 -0.04 7.75 7.69 2buyB1 ILE 461 H -0.93 0.54 0.29 -0.55 8.25 7.60 2buyB1 ILE 461 HA -0.48 0.16 0.93 -0.75 4.18 4.04 2buyB1 ILE 461 HB -1.65 -0.04 0.05 -0.04 1.89 0.21 2buyB1 ILE 461 HG12 -0.12 0.07 -0.07 -0.04 1.49 1.33 2buyB1 ILE 461 HG13 -0.18 -0.07 -0.44 -0.04 1.21 0.48 2buyB1 ILE 461 HG23 -0.19 0.01 -0.16 -0.04 0.93 0.55 2buyB1 ILE 461 HD13 0.28 -0.01 -0.18 -0.04 0.88 0.92 2buyB1 HIS 462 H -0.57 0.59 0.39 -0.55 8.41 8.28 2buyB1 HIS 462 HA -0.69 0.17 0.91 -0.75 4.63 4.27 2buyB1 HIS 462 HB2 -2.90 -0.03 0.19 -0.04 3.26 0.48 2buyB1 HIS 462 HB3 -2.62 0.04 0.07 -0.04 3.20 0.64 2buyB1 HIS 462 HD2 -0.52 0.08 0.00 -0.04 6.97 6.48 2buyB1 HIS 462 HE1 -0.15 -0.02 -0.08 -0.04 7.75 7.45 2buyB1 PHE 463 H -0.59 0.66 0.38 -0.55 8.34 8.24 2buyB1 PHE 463 HA -0.11 0.41 1.04 -0.75 4.62 5.21 2buyB1 PHE 463 HB2 -0.03 -0.01 -0.04 -0.04 3.15 3.03 2buyB1 PHE 463 HB3 -0.04 -0.00 -0.32 -0.04 3.06 2.66 2buyB1 PHE 463 HD2 -0.05 0.05 -0.34 -0.04 7.28 6.90 2buyB1 PHE 463 HE2 0.08 0.04 -0.38 -0.04 7.38 7.08 2buyB1 PHE 463 HZ 0.24 0.06 -0.16 -0.04 7.32 7.41 2buyB1 SER 464 H 0.25 0.47 0.38 -0.55 8.46 9.01 2buyB1 SER 464 HA 0.04 0.25 1.04 -0.75 4.49 5.06 2buyB1 SER 464 HB2 0.31 -0.00 -0.08 -0.04 3.95 4.13 2buyB1 SER 464 HB3 0.21 -0.06 0.09 -0.04 3.93 4.13 2buyB1 LEU 465 H 0.03 0.70 0.37 -0.55 8.37 8.92 2buyB1 LEU 465 HA 0.05 0.42 1.04 -0.75 4.35 5.11 2buyB1 LEU 465 HB2 0.06 0.03 0.08 -0.04 1.64 1.77 2buyB1 LEU 465 HB3 0.04 -0.07 -0.12 -0.04 1.64 1.44 2buyB1 LEU 465 HG 0.07 0.11 -0.16 -0.04 1.64 1.62 2buyB1 LEU 465 HD13 0.30 -0.02 -0.29 -0.04 0.93 0.88 2buyB1 LEU 465 HD23 0.01 -0.02 -0.18 -0.04 0.89 0.66 2buyB1 ILE 466 H 0.06 0.61 0.24 -0.55 8.25 8.60 2buyB1 ILE 466 HA 0.04 0.10 0.65 -0.75 4.18 4.22 2buyB1 ILE 466 HB 0.20 -0.04 0.19 -0.04 1.89 2.19 2buyB1 ILE 466 HG12 0.07 0.06 -0.01 -0.04 1.49 1.57 2buyB1 ILE 466 HG13 0.04 -0.02 -0.28 -0.04 1.21 0.91 2buyB1 ILE 466 HG23 0.33 0.03 -0.07 -0.04 0.93 1.19 2buyB1 ILE 466 HD13 0.16 -0.01 -0.05 -0.04 0.88 0.94 2buyB1 ALA 467 H 0.03 0.13 -0.17 -0.55 8.40 7.85 2buyB1 ALA 467 HA 0.07 0.22 0.92 -0.75 4.34 4.80 2buyB1 ALA 467 HB3 0.02 0.01 -0.02 -0.04 1.41 1.38 2buyB1 ASP 468 H 0.03 0.06 0.07 -0.55 8.40 8.02 2buyB1 ASP 468 HA 0.00 0.29 0.66 -0.75 4.63 4.82 2buyB1 ASP 468 HB2 0.08 -0.06 0.06 -0.04 2.71 2.74 2buyB1 ASP 468 HB3 0.03 0.04 0.02 -0.04 2.70 2.75 2buyB1 GLY 469 H -0.02 0.05 -0.03 -0.55 8.43 7.88 2buyB1 GLY 469 HA2 0.10 0.31 0.35 -0.51 4.01 4.26 2buyB1 GLY 469 HA3 -0.02 -0.01 0.17 -0.51 4.01 3.64 2buyB1 TRP 470 H 0.24 0.54 -0.01 -0.55 7.97 8.19 2buyB1 TRP 470 HA -0.06 -0.00 0.37 -0.75 4.62 4.17 2buyB1 TRP 470 HB2 -0.03 0.28 0.27 -0.04 3.23 3.71 2buyB1 TRP 470 HB3 -0.04 -0.04 0.23 -0.04 3.23 3.34 2buyB1 TRP 470 HD1 -0.02 -0.05 -0.04 -0.04 7.22 7.07 2buyB1 TRP 470 HE1 -0.02 -0.02 -0.00 -0.04 10.20 10.12 2buyB1 TRP 470 HE3 -0.02 0.01 0.06 -0.04 7.59 7.59 2buyB1 TRP 470 HZ2 -0.01 -0.01 0.01 -0.04 7.44 7.38 2buyB1 TRP 470 HZ3 0.02 -0.01 0.02 -0.04 7.13 7.13 2buyB1 TRP 470 HH2 0.00 -0.00 0.00 -0.04 7.19 7.15 2buyB1 ALA 471 H -0.07 0.47 -0.07 -0.55 8.40 8.18 2buyB1 ALA 471 HA -0.19 0.07 0.46 -0.75 4.34 3.92 2buyB1 ALA 471 HB3 -0.25 -0.03 0.04 -0.04 1.41 1.14 2buyB1 GLN 472 H -0.38 0.42 -0.38 -0.55 8.47 7.58 2buyB1 GLN 472 HA -0.23 0.05 0.58 -0.75 4.36 4.01 2buyB1 GLN 472 HB2 -0.15 -0.00 -0.02 -0.04 2.15 1.94 2buyB1 GLN 472 HB3 -0.11 -0.06 0.12 -0.04 2.02 1.93 2buyB1 GLN 472 HG2 -0.31 0.03 -0.03 -0.04 2.40 2.05 2buyB1 GLN 472 HG3 -0.69 -0.03 0.01 -0.04 2.39 1.63 2buyB1 GLN 472 HE21 0.09 -0.07 -0.00 -0.04 6.97 6.95 2buyB1 GLN 472 HE22 0.12 0.49 0.05 -0.04 7.69 8.31 2buyB1 ARG 473 H -0.38 0.42 -0.30 -0.55 8.46 7.65 2buyB1 ARG 473 HA -0.24 0.05 0.40 -0.75 4.34 3.79 2buyB1 ARG 473 HB2 -0.97 0.03 0.22 -0.04 1.90 1.14 2buyB1 ARG 473 HB3 -0.65 -0.01 0.11 -0.04 1.80 1.22 2buyB1 ARG 473 HG2 -0.68 -0.05 -0.02 -0.04 1.67 0.88 2buyB1 ARG 473 HG3 -0.32 0.01 -0.15 -0.04 1.67 1.17 2buyB1 ARG 473 HD2 -0.22 0.14 0.18 -0.04 3.22 3.28 2buyB1 ARG 473 HD3 -0.61 -0.06 0.06 -0.04 3.22 2.57 2buyB1 LEU 474 H -0.12 0.36 0.34 -0.55 8.37 8.40 2buyB1 LEU 474 HA -0.12 0.13 0.94 -0.75 4.35 4.54 2buyB1 LEU 474 HB2 -0.06 0.15 -0.25 -0.04 1.64 1.44 2buyB1 LEU 474 HB3 -0.01 -0.10 0.04 -0.04 1.64 1.53 2buyB1 LEU 474 HG -0.06 -0.04 -0.36 -0.04 1.64 1.14 2buyB1 LEU 474 HD13 -0.00 -0.01 0.05 -0.04 0.93 0.93 2buyB1 LEU 474 HD23 0.10 -0.02 -0.08 -0.04 0.89 0.84 2buyB1 ILE 475 H -0.11 0.30 0.25 -0.55 8.25 8.14 2buyB1 ILE 475 HA -0.17 0.24 1.08 -0.75 4.18 4.58 2buyB1 ILE 475 HB -0.04 -0.04 0.13 -0.04 1.89 1.90 2buyB1 ILE 475 HG12 0.11 0.04 0.11 -0.04 1.49 1.72 2buyB1 ILE 475 HG13 -0.02 -0.06 -0.24 -0.04 1.21 0.85 2buyB1 ILE 475 HG23 0.08 0.02 -0.05 -0.04 0.93 0.94 2buyB1 ILE 475 HD13 0.06 -0.01 -0.05 -0.04 0.88 0.84 2buyB1 SER 476 H -0.78 0.67 0.36 -0.55 8.46 8.17 2buyB1 SER 476 HA -0.28 0.10 0.50 -0.75 4.49 4.05 2buyB1 SER 476 HB2 -0.26 0.07 -0.26 -0.04 3.95 3.46 2buyB1 SER 476 HB3 -0.92 -0.01 -0.07 -0.04 3.93 2.89 2buyB1 GLN 477 H -0.21 0.36 0.23 -0.55 8.47 8.30 2buyB1 GLN 477 HA -0.44 0.24 0.97 -0.75 4.36 4.37 2buyB1 GLN 477 HB2 -0.41 -0.03 -0.03 -0.04 2.15 1.64 2buyB1 GLN 477 HB3 -0.71 0.03 -0.06 -0.04 2.02 1.24 2buyB1 GLN 477 HG2 -0.67 0.06 -0.14 -0.04 2.40 1.61 2buyB1 GLN 477 HG3 -0.31 -0.09 -0.42 -0.04 2.39 1.52 2buyB1 GLN 477 HE21 -0.25 -0.04 -0.10 -0.04 6.97 6.54 2buyB1 GLN 477 HE22 -0.13 0.02 -0.12 -0.04 7.69 7.42 2buyB1 PHE 478 H -0.73 0.49 0.34 -0.55 8.34 7.89 2buyB1 PHE 478 HA -0.42 0.34 1.10 -0.75 4.62 4.89 2buyB1 PHE 478 HB2 -1.32 0.07 0.06 -0.04 3.15 1.92 2buyB1 PHE 478 HB3 -1.11 -0.02 -0.09 -0.04 3.06 1.80 2buyB1 PHE 478 HD2 -0.79 0.08 -0.27 -0.04 7.28 6.26 2buyB1 PHE 478 HE2 -0.43 -0.03 -0.22 -0.04 7.38 6.66 2buyB1 PHE 478 HZ 0.09 -0.04 -0.19 -0.04 7.32 7.15 2buyB1 TYR 479 H -0.03 0.68 0.44 -0.55 8.29 8.83 2buyB1 TYR 479 HA -0.19 0.29 0.83 -0.75 4.56 4.73 2buyB1 TYR 479 HB2 -0.03 -0.01 -0.03 -0.04 3.06 2.95 2buyB1 TYR 479 HB3 0.00 -0.09 0.10 -0.04 2.98 2.96 2buyB1 TYR 479 HD2 -0.02 0.13 -0.10 -0.04 7.15 7.11 2buyB1 TYR 479 HE2 -0.16 0.03 -0.10 -0.04 6.85 6.58 2buyB1 PHE 480 H 0.28 0.19 0.17 -0.55 8.34 8.43 2buyB1 PHE 480 HA -0.05 0.22 0.95 -0.75 4.62 4.99 2buyB1 PHE 480 HB2 -0.06 -0.06 0.09 -0.04 3.15 3.08 2buyB1 PHE 480 HB3 -0.23 0.04 -0.02 -0.04 3.06 2.80 2buyB1 PHE 480 HD2 -0.96 0.02 -0.14 -0.04 7.28 6.15 2buyB1 PHE 480 HE2 -0.30 -0.00 -0.27 -0.04 7.38 6.77 2buyB1 PHE 480 HZ -0.10 0.02 -0.21 -0.04 7.32 7.00 2buyB1 GLU 481 H 0.30 0.54 0.27 -0.55 8.60 9.17 2buyB1 GLU 481 HA 0.15 -0.00 0.36 -0.75 4.29 4.04 2buyB1 GLU 481 HB2 0.24 0.22 0.30 -0.04 2.09 2.81 2buyB1 GLU 481 HB3 0.29 -0.09 0.18 -0.04 1.99 2.34 2buyB1 GLU 481 HG2 0.12 0.01 -0.11 -0.04 2.34 2.32 2buyB1 GLU 481 HG3 0.11 0.03 0.07 -0.04 2.34 2.51 2buyB1 GLY 482 H 0.10 0.13 0.15 -0.55 8.43 8.27 2buyB1 GLY 482 HA2 0.07 -0.01 0.36 -0.51 4.01 3.92 2buyB1 GLY 482 HA3 0.10 0.13 0.58 -0.51 4.01 4.31 2buyB1 ASP 483 H 0.13 0.59 -0.19 -0.55 8.40 8.38 2buyB1 ASP 483 HA 0.06 0.01 0.44 -0.75 4.63 4.38 2buyB1 ASP 483 HB2 0.15 0.16 0.19 -0.04 2.71 3.18 2buyB1 ASP 483 HB3 0.11 -0.03 0.20 -0.04 2.70 2.95 2buyB1 THR 484 H 0.02 0.16 0.27 -0.55 8.28 8.19 2buyB1 THR 484 HA 0.01 0.13 0.51 -0.75 4.39 4.28 2buyB1 THR 484 HB -0.01 0.01 0.07 -0.04 4.32 4.35 2buyB1 THR 484 HG23 0.00 0.03 0.10 -0.04 1.22 1.32 2buyB1 LEU 485 H 0.03 0.07 -0.22 -0.55 8.37 7.70 2buyB1 LEU 485 HA 0.02 0.11 0.44 -0.75 4.35 4.16 2buyB1 LEU 485 HB2 0.08 -0.08 -0.00 -0.04 1.64 1.60 2buyB1 LEU 485 HB3 0.11 0.13 -0.12 -0.04 1.64 1.72 2buyB1 LEU 485 HG 0.01 -0.10 -0.03 -0.04 1.64 1.48 2buyB1 LEU 485 HD13 0.11 0.02 -0.13 -0.04 0.93 0.89 2buyB1 LEU 485 HD23 0.03 0.03 -0.06 -0.04 0.89 0.84 2buyB1 ILE 486 H 0.00 0.33 -0.42 -0.55 8.25 7.61 2buyB1 ILE 486 HA -0.18 0.04 0.39 -0.75 4.18 3.68 2buyB1 ILE 486 HB -0.03 0.12 0.07 -0.04 1.89 2.01 2buyB1 ILE 486 HG12 -0.25 0.03 0.02 -0.04 1.49 1.24 2buyB1 ILE 486 HG13 0.00 -0.13 0.05 -0.04 1.21 1.10 2buyB1 ILE 486 HG23 -0.13 0.01 -0.16 -0.04 0.93 0.61 2buyB1 ILE 486 HD13 0.07 -0.01 -0.04 -0.04 0.88 0.86 2buyB1 ASP 487 H -0.02 0.26 -0.32 -0.55 8.40 7.77 2buyB1 ASP 487 HA -0.04 0.11 0.32 -0.75 4.63 4.27 2buyB1 ASP 487 HB2 -0.01 0.11 0.05 -0.04 2.71 2.83 2buyB1 ASP 487 HB3 -0.01 -0.01 0.04 -0.04 2.70 2.68 2buyB1 SER 488 H -0.01 0.30 -0.46 -0.55 8.46 7.74 2buyB1 SER 488 HA 0.00 0.19 0.87 -0.75 4.49 4.80 2buyB1 SER 488 HB2 0.04 0.07 -0.00 -0.04 3.95 4.02 2buyB1 SER 488 HB3 0.04 -0.05 0.08 -0.04 3.93 3.95 2buyB1 CYS 489 H -0.02 0.28 -0.04 -0.55 8.50 8.18 2buyB1 CYS 489 HA 0.09 0.15 0.69 -0.75 4.58 4.75 2buyB1 CYS 489 HB2 -0.01 0.15 0.18 -0.04 2.97 3.25 2buyB1 CYS 489 HB3 -0.12 0.05 0.21 -0.04 2.97 3.06 2buyB1 PRO 490 HA 0.02 0.13 0.33 -0.51 4.44 4.42 2buyB1 PRO 490 HB2 0.14 -0.01 -0.10 -0.04 2.28 2.26 2buyB1 PRO 490 HB3 0.06 0.07 -0.02 -0.04 2.02 2.09 2buyB1 PRO 490 HG2 0.05 -0.04 0.13 -0.04 2.03 2.12 2buyB1 PRO 490 HG3 0.03 0.09 0.12 -0.04 2.03 2.22 2buyB1 PRO 490 HD2 0.27 0.01 0.22 -0.04 3.68 4.14 2buyB1 PRO 490 HD3 0.10 0.34 0.38 -0.04 3.65 4.43 2buyB1 ILE 491 H 0.01 0.10 -0.21 -0.55 8.25 7.60 2buyB1 ILE 491 HA -0.19 0.14 0.53 -0.75 4.18 3.91 2buyB1 ILE 491 HB -0.23 -0.03 0.03 -0.04 1.89 1.63 2buyB1 ILE 491 HG12 -1.14 0.04 -0.01 -0.04 1.49 0.34 2buyB1 ILE 491 HG13 -0.34 -0.07 -0.02 -0.04 1.21 0.73 2buyB1 ILE 491 HG23 -0.22 0.03 -0.16 -0.04 0.93 0.54 2buyB1 ILE 491 HD13 -0.89 0.01 -0.05 -0.04 0.88 -0.09 2buyB1 LEU 492 H -0.10 0.08 -0.22 -0.55 8.37 7.58 2buyB1 LEU 492 HA -0.06 0.10 0.41 -0.75 4.35 4.04 2buyB1 LEU 492 HB2 -0.36 -0.07 0.08 -0.04 1.64 1.25 2buyB1 LEU 492 HB3 -0.18 0.13 0.11 -0.04 1.64 1.66 2buyB1 LEU 492 HG -0.14 0.01 -0.08 -0.04 1.64 1.39 2buyB1 LEU 492 HD13 -0.11 0.01 0.08 -0.04 0.93 0.87 2buyB1 LEU 492 HD23 -0.55 0.05 0.03 -0.04 0.89 0.37 2buyB1 LYS 493 H -0.04 0.29 -0.34 -0.55 8.42 7.78 2buyB1 LYS 493 HA -0.02 0.14 0.39 -0.75 4.32 4.08 2buyB1 LYS 493 HB2 -0.00 -0.02 -0.01 -0.04 1.87 1.80 2buyB1 LYS 493 HB3 -0.00 -0.05 0.01 -0.04 1.79 1.71 2buyB1 LYS 493 HG2 -0.02 -0.02 -0.09 -0.04 1.46 1.29 2buyB1 LYS 493 HG3 -0.03 0.16 -0.13 -0.04 1.46 1.41 2buyB1 LYS 493 HD2 -0.00 -0.06 -0.06 -0.04 1.69 1.53 2buyB1 LYS 493 HD3 -0.01 0.03 -0.08 -0.04 1.68 1.58 2buyB1 LYS 493 HE2 -0.00 -0.00 -0.49 -0.04 2.99 2.45 2buyB1 LYS 493 HE3 0.00 -0.06 -0.23 -0.04 2.99 2.66 2buyB1 THR 494 H -0.00 0.27 -0.59 -0.55 8.28 7.41 2buyB1 THR 494 HA 0.03 -0.03 0.41 -0.75 4.39 4.05 2buyB1 THR 494 HB 0.06 -0.01 0.06 -0.04 4.32 4.39 2buyB1 THR 494 HG23 0.09 0.01 0.07 -0.04 1.22 1.35 2buyB1 ILE 495 H 0.00 0.35 -0.38 -0.55 8.25 7.68 2buyB1 ILE 495 HA 0.02 0.06 0.34 -0.75 4.18 3.85 2buyB1 ILE 495 HB -0.00 0.10 0.08 -0.04 1.89 2.03 2buyB1 ILE 495 HG12 0.03 -0.01 -0.03 -0.04 1.49 1.44 2buyB1 ILE 495 HG13 0.02 0.01 0.02 -0.04 1.21 1.22 2buyB1 ILE 495 HG23 -0.01 -0.04 -0.24 -0.04 0.93 0.61 2buyB1 ILE 495 HD13 0.03 -0.01 -0.00 -0.04 0.88 0.86 2buyB1 PRO 496 HA 0.01 0.15 0.35 -0.51 4.44 4.44 2buyB1 PRO 496 HB2 0.01 -0.05 0.00 -0.04 2.28 2.20 2buyB1 PRO 496 HB3 0.02 -0.05 0.09 -0.04 2.02 2.04 2buyB1 PRO 496 HG2 0.03 0.08 0.08 -0.04 2.03 2.18 2buyB1 PRO 496 HG3 0.03 0.05 0.11 -0.04 2.03 2.19 2buyB1 PRO 496 HD2 0.01 -0.01 -0.08 -0.04 3.68 3.55 2buyB1 PRO 496 HD3 0.03 0.19 -0.09 -0.04 3.65 3.74 2buyB1 SER 497 H -0.00 0.15 -0.15 -0.55 8.46 7.92 2buyB1 SER 497 HA 0.00 0.26 1.07 -0.75 4.49 5.07 2buyB1 SER 497 HB2 0.00 -0.06 0.11 -0.04 3.95 3.96 2buyB1 SER 497 HB3 -0.00 0.14 0.02 -0.04 3.93 4.05 2buyB1 GLU 498 H 0.00 0.19 0.18 -0.55 8.60 8.42 2buyB1 GLU 498 HA -0.00 0.19 0.45 -0.75 4.29 4.17 2buyB1 GLU 498 HB2 0.00 0.07 0.14 -0.04 2.09 2.26 2buyB1 GLU 498 HB3 0.00 -0.05 0.08 -0.04 1.99 1.98 2buyB1 GLU 498 HG2 0.00 0.00 -0.03 -0.04 2.34 2.28 2buyB1 GLU 498 HG3 0.01 -0.03 -0.12 -0.04 2.34 2.15 2buyB1 GLN 499 H 0.00 0.09 -0.10 -0.55 8.47 7.92 2buyB1 GLN 499 HA 0.01 0.10 0.39 -0.75 4.36 4.11 2buyB1 GLN 499 HB2 0.00 0.05 0.06 -0.04 2.15 2.22 2buyB1 GLN 499 HB3 0.00 -0.01 0.08 -0.04 2.02 2.05 2buyB1 GLN 499 HG2 -0.00 -0.08 0.02 -0.04 2.40 2.29 2buyB1 GLN 499 HG3 -0.01 0.08 -0.16 -0.04 2.39 2.27 2buyB1 GLN 499 HE21 -0.00 -0.00 -0.03 -0.04 6.97 6.90 2buyB1 GLN 499 HE22 -0.01 0.04 -0.06 -0.04 7.69 7.62 2buyB1 GLN 500 H -0.00 0.05 -0.38 -0.55 8.47 7.59 2buyB1 GLN 500 HA 0.00 0.09 0.52 -0.75 4.36 4.22 2buyB1 GLN 500 HB2 -0.02 0.01 0.04 -0.04 2.15 2.14 2buyB1 GLN 500 HB3 -0.04 0.13 -0.00 -0.04 2.02 2.07 2buyB1 GLN 500 HG2 -0.03 -0.17 -0.02 -0.04 2.40 2.15 2buyB1 GLN 500 HG3 -0.07 0.07 0.08 -0.04 2.39 2.44 2buyB1 GLN 500 HE21 -0.14 -0.06 0.05 -0.04 6.97 6.78 2buyB1 GLN 500 HE22 -0.22 0.55 0.20 -0.04 7.69 8.18 2buyB1 ARG 501 H 0.00 0.38 -0.17 -0.55 8.46 8.12 2buyB1 ARG 501 HA 0.02 0.10 0.46 -0.75 4.34 4.16 2buyB1 ARG 501 HB2 -0.01 0.02 0.11 -0.04 1.90 1.99 2buyB1 ARG 501 HB3 -0.03 -0.06 -0.00 -0.04 1.80 1.66 2buyB1 ARG 501 HG2 -0.02 0.13 0.01 -0.04 1.67 1.75 2buyB1 ARG 501 HG3 -0.01 0.11 -0.03 -0.04 1.67 1.70 2buyB1 ARG 501 HD2 -0.01 -0.16 -0.11 -0.04 3.22 2.90 2buyB1 ARG 501 HD3 -0.03 -0.06 -0.13 -0.04 3.22 2.96 2buyB1 ARG 502 H 0.02 0.40 -0.29 -0.55 8.46 8.04 2buyB1 ARG 502 HA 0.05 0.03 0.44 -0.75 4.34 4.11 2buyB1 ARG 502 HB2 0.03 0.08 0.13 -0.04 1.90 2.10 2buyB1 ARG 502 HB3 0.04 -0.05 0.03 -0.04 1.80 1.79 2buyB1 ARG 502 HG2 0.03 -0.04 0.01 -0.04 1.67 1.63 2buyB1 ARG 502 HG3 0.02 0.05 -0.01 -0.04 1.67 1.69 2buyB1 ARG 502 HD2 0.03 -0.02 -0.01 -0.04 3.22 3.18 2buyB1 ARG 502 HD3 0.02 -0.04 -0.03 -0.04 3.22 3.13 2buyB1 ALA 503 H 0.06 0.28 -0.40 -0.55 8.40 7.79 2buyB1 ALA 503 HA 0.08 0.00 0.50 -0.75 4.34 4.18 2buyB1 ALA 503 HB3 0.05 0.03 0.13 -0.04 1.41 1.58 2buyB1 LEU 504 H 0.16 0.41 -0.53 -0.55 8.37 7.86 2buyB1 LEU 504 HA 0.46 0.22 1.02 -0.75 4.35 5.29 2buyB1 LEU 504 HB2 0.29 0.07 0.15 -0.04 1.64 2.11 2buyB1 LEU 504 HB3 0.28 0.03 0.37 -0.04 1.64 2.28 2buyB1 LEU 504 HG 0.18 0.07 -0.05 -0.04 1.64 1.79 2buyB1 LEU 504 HD13 0.18 0.01 0.09 -0.04 0.93 1.17 2buyB1 LEU 504 HD23 0.33 0.03 0.01 -0.04 0.89 1.22 2buyB1 ILE 505 H 0.20 0.45 -0.24 -0.55 8.25 8.11 2buyB1 ILE 505 HA 0.11 0.03 0.72 -0.75 4.18 4.29 2buyB1 ILE 505 HB 0.11 0.08 0.12 -0.04 1.89 2.15 2buyB1 ILE 505 HG12 0.11 -0.04 -0.19 -0.04 1.49 1.32 2buyB1 ILE 505 HG13 0.11 0.13 -0.10 -0.04 1.21 1.30 2buyB1 ILE 505 HG23 0.12 -0.04 -0.31 -0.04 0.93 0.66 2buyB1 ILE 505 HD13 0.04 -0.03 -0.07 -0.04 0.88 0.78 2buyB1 ALA 506 H -0.13 0.80 0.34 -0.55 8.40 8.86 2buyB1 ALA 506 HA 0.15 0.17 0.64 -0.75 4.34 4.54 2buyB1 ALA 506 HB3 -0.35 -0.03 -0.02 -0.04 1.41 0.97 2buyB1 LEU 507 H 0.16 0.63 0.39 -0.55 8.37 9.01 2buyB1 LEU 507 HA 0.20 0.04 0.82 -0.75 4.35 4.66 2buyB1 LEU 507 HB2 0.08 -0.01 0.18 -0.04 1.64 1.85 2buyB1 LEU 507 HB3 0.07 0.01 0.09 -0.04 1.64 1.77 2buyB1 LEU 507 HG 0.11 0.18 0.11 -0.04 1.64 2.00 2buyB1 LEU 507 HD13 0.05 -0.01 0.05 -0.04 0.93 0.97 2buyB1 LEU 507 HD23 0.10 -0.01 -0.04 -0.04 0.89 0.89 2buyB1 GLU 508 H 0.12 0.10 0.23 -0.55 8.60 8.51 2buyB1 GLU 508 HA -0.56 0.15 0.58 -0.75 4.29 3.71 2buyB1 GLU 508 HB2 -0.01 0.05 0.16 -0.04 2.09 2.24 2buyB1 GLU 508 HB3 0.01 -0.03 0.18 -0.04 1.99 2.11 2buyB1 GLU 508 HG2 -0.06 -0.10 -0.20 -0.04 2.34 1.93 2buyB1 GLU 508 HG3 0.12 0.04 0.05 -0.04 2.34 2.52 2buyB1 ASP 509 H 0.01 0.77 0.25 -0.55 8.40 8.88 2buyB1 ASP 509 HA -0.02 0.12 0.78 -0.75 4.63 4.75 2buyB1 ASP 509 HB2 0.10 0.06 -0.18 -0.04 2.71 2.66 2buyB1 ASP 509 HB3 0.12 0.01 -0.08 -0.04 2.70 2.70 2buyB1 LYS 510 H -0.22 0.24 -0.04 -0.55 8.42 7.85 2buyB1 LYS 510 HA -1.69 0.07 0.21 -0.75 4.32 2.15 2buyB1 LYS 510 HB2 -0.40 0.02 0.08 -0.04 1.87 1.53 2buyB1 LYS 510 HB3 -0.33 0.02 0.06 -0.04 1.79 1.51 2buyB1 LYS 510 HG2 -0.59 0.03 -0.00 -0.04 1.46 0.86 2buyB1 LYS 510 HG3 -1.23 -0.01 0.06 -0.04 1.46 0.24 2buyB1 LYS 510 HD2 -0.20 0.00 0.01 -0.04 1.69 1.45 2buyB1 LYS 510 HD3 -0.20 0.01 -0.01 -0.04 1.68 1.44 2buyB1 LYS 510 HE2 -0.09 0.01 -0.01 -0.04 2.99 2.86 2buyB1 LYS 510 HE3 -0.16 0.00 -0.02 -0.04 2.99 2.77 2buyB1 SER 511 H -0.15 0.08 -0.12 -0.55 8.46 7.73 2buyB1 SER 511 HA -0.12 0.10 0.46 -0.75 4.49 4.18 2buyB1 SER 511 HB2 -0.04 -0.00 -0.04 -0.04 3.95 3.83 2buyB1 SER 511 HB3 -0.04 0.04 0.05 -0.04 3.93 3.94 2buyB1 ASN 512 H -0.03 0.23 -0.41 -0.55 8.53 7.78 2buyB1 ASN 512 HA 0.02 0.22 0.90 -0.75 4.76 5.14 2buyB1 ASN 512 HB2 0.06 0.03 -0.00 -0.04 2.88 2.92 2buyB1 ASN 512 HB3 -0.07 -0.01 0.07 -0.04 2.79 2.74 2buyB1 ASN 512 HD21 0.12 -0.01 -0.10 -0.04 7.03 7.01 2buyB1 ASN 512 HD22 0.17 -0.02 -0.09 -0.04 7.74 7.76 2buyB1 PHE 513 H 0.11 0.29 -0.24 -0.55 8.34 7.95 2buyB1 PHE 513 HA -0.06 0.02 0.48 -0.75 4.62 4.30 2buyB1 PHE 513 HB2 -0.04 0.08 0.08 -0.04 3.15 3.23 2buyB1 PHE 513 HB3 -0.03 0.00 -0.07 -0.04 3.06 2.92 2buyB1 PHE 513 HD2 -0.06 0.04 -0.02 -0.04 7.28 7.20 2buyB1 PHE 513 HE2 -0.13 0.06 -0.00 -0.04 7.38 7.28 2buyB1 PHE 513 HZ -0.13 0.00 0.00 -0.04 7.32 7.16 2buyB1 ILE 514 H 0.02 0.69 0.28 -0.55 8.25 8.70 2buyB1 ILE 514 HA 0.04 0.13 0.84 -0.75 4.18 4.43 2buyB1 ILE 514 HB -0.01 -0.16 0.18 -0.04 1.89 1.87 2buyB1 ILE 514 HG12 0.01 0.05 -0.13 -0.04 1.49 1.38 2buyB1 ILE 514 HG13 -0.01 0.09 -0.11 -0.04 1.21 1.14 2buyB1 ILE 514 HG23 0.01 0.04 -0.07 -0.04 0.93 0.86 2buyB1 ILE 514 HD13 -0.01 -0.02 -0.04 -0.04 0.88 0.77 2buyB1 GLU 515 H 0.04 0.17 0.07 -0.55 8.60 8.34 2buyB1 GLU 515 HA 0.05 -0.02 0.29 -0.75 4.29 3.85 2buyB1 GLU 515 HB2 0.02 0.00 0.01 -0.04 2.09 2.08 2buyB1 GLU 515 HB3 0.03 0.04 0.09 -0.04 1.99 2.11 2buyB1 GLU 515 HG2 0.01 0.02 -0.03 -0.04 2.34 2.30 2buyB1 GLU 515 HG3 0.01 0.01 -0.02 -0.04 2.34 2.30 2buyB1 ALA 516 H 0.02 0.09 0.14 -0.55 8.40 8.10 2buyB1 ALA 516 HA 0.00 -0.01 0.31 -0.75 4.34 3.89 2buyB1 ALA 516 HB3 0.00 0.03 0.03 -0.04 1.41 1.43 2buyB1 ASP 517 H -0.01 0.21 -0.36 -0.55 8.40 7.68 2buyB1 ASP 517 HA -0.01 0.14 0.88 -0.75 4.63 4.88 2buyB1 ASP 517 HB2 -0.00 0.08 -0.26 -0.04 2.71 2.49 2buyB1 ASP 517 HB3 -0.01 -0.01 -0.00 -0.04 2.70 2.64 2buyB1 SER 518 H -0.04 0.40 0.28 -0.55 8.46 8.55 2buyB1 SER 518 HA -0.10 0.24 0.99 -0.75 4.49 4.87 2buyB1 SER 518 HB2 -0.06 -0.05 -0.01 -0.04 3.95 3.79 2buyB1 SER 518 HB3 -0.07 0.07 -0.15 -0.04 3.93 3.74 2buyB1 ARG 519 H -0.23 0.53 0.34 -0.55 8.46 8.55 2buyB1 ARG 519 HA -1.26 0.08 0.81 -0.75 4.34 3.22 2buyB1 ARG 519 HB2 -0.34 0.08 0.10 -0.04 1.90 1.69 2buyB1 ARG 519 HB3 -0.88 -0.06 0.12 -0.04 1.80 0.94 2buyB1 ARG 519 HG2 -1.54 -0.00 0.02 -0.04 1.67 0.11 2buyB1 ARG 519 HG3 -0.45 0.01 -0.04 -0.04 1.67 1.14 2buyB1 ARG 519 HD2 -0.31 -0.02 0.00 -0.04 3.22 2.86 2buyB1 ARG 519 HD3 -0.16 -0.01 -0.02 -0.04 3.22 2.99 2buyB1 CYS 520 H -0.40 0.16 0.14 -0.55 8.50 7.86 2buyB1 CYS 520 HA -0.01 0.31 0.97 -0.75 4.58 5.09 2buyB1 CYS 520 HB2 0.01 0.15 -0.41 -0.04 2.97 2.68 2buyB1 CYS 520 HB3 0.22 -0.00 -0.17 -0.04 2.97 2.98 2buyB1 TYR 521 H 0.19 0.76 0.38 -0.55 8.29 9.07 2buyB1 TYR 521 HA 0.14 0.21 0.89 -0.75 4.56 5.05 2buyB1 TYR 521 HB2 0.11 0.02 0.02 -0.04 3.06 3.16 2buyB1 TYR 521 HB3 0.04 0.02 -0.16 -0.04 2.98 2.84 2buyB1 TYR 521 HD2 0.15 0.03 -0.45 -0.04 7.15 6.84 2buyB1 TYR 521 HE2 0.11 -0.02 -0.09 -0.04 6.85 6.82 2buyB1 ARG 522 H 0.15 0.69 0.28 -0.55 8.46 9.02 2buyB1 ARG 522 HA -0.01 0.34 0.92 -0.75 4.34 4.84 2buyB1 ARG 522 HB2 0.05 -0.04 -0.01 -0.04 1.90 1.86 2buyB1 ARG 522 HB3 0.05 0.01 0.14 -0.04 1.80 1.96 2buyB1 ARG 522 HG2 -0.02 -0.03 -0.04 -0.04 1.67 1.53 2buyB1 ARG 522 HG3 -0.04 -0.01 -0.24 -0.04 1.67 1.34 2buyB1 ARG 522 HD2 -0.33 0.21 0.07 -0.04 3.22 3.12 2buyB1 ARG 522 HD3 -0.33 -0.03 -0.06 -0.04 3.22 2.75 2buyB1 PHE 523 H -0.09 0.67 0.30 -0.55 8.34 8.67 2buyB1 PHE 523 HA -0.14 0.14 0.90 -0.75 4.62 4.76 2buyB1 PHE 523 HB2 -0.50 -0.06 -0.30 -0.04 3.15 2.24 2buyB1 PHE 523 HB3 -0.44 -0.03 -0.09 -0.04 3.06 2.47 2buyB1 PHE 523 HD2 -0.43 -0.03 -0.22 -0.04 7.28 6.55 2buyB1 PHE 523 HE2 -0.48 0.05 -0.21 -0.04 7.38 6.70 2buyB1 PHE 523 HZ 0.07 0.01 -0.06 -0.04 7.32 7.31 2buyB1 ASP 524 H -0.41 0.19 0.15 -0.55 8.40 7.78 2buyB1 ASP 524 HA -0.19 0.14 1.00 -0.75 4.63 4.83 2buyB1 ASP 524 HB2 -0.17 -0.00 0.07 -0.04 2.71 2.57 2buyB1 ASP 524 HB3 -0.09 0.13 0.06 -0.04 2.70 2.76 2buyB1 ILE 525 H -0.15 0.61 0.36 -0.55 8.25 8.52 2buyB1 ILE 525 HA -0.24 0.18 0.78 -0.75 4.18 4.14 2buyB1 ILE 525 HB -0.12 -0.07 -0.00 -0.04 1.89 1.66 2buyB1 ILE 525 HG12 -0.39 0.08 -0.27 -0.04 1.49 0.87 2buyB1 ILE 525 HG13 -0.61 -0.07 -0.65 -0.04 1.21 -0.16 2buyB1 ILE 525 HG23 0.08 0.00 -0.23 -0.04 0.93 0.74 2buyB1 ILE 525 HD13 -0.47 -0.01 -0.25 -0.04 0.88 0.12 2buyB1 THR 526 H -0.03 0.26 0.14 -0.55 8.28 8.10 2buyB1 THR 526 HA -0.02 0.32 1.00 -0.75 4.39 4.93 2buyB1 THR 526 HB -0.03 -0.00 0.07 -0.04 4.32 4.32 2buyB1 THR 526 HG23 -0.05 0.02 -0.32 -0.04 1.22 0.83 2buyB1 LEU 527 H 0.00 0.58 0.35 -0.55 8.37 8.75 2buyB1 LEU 527 HA 0.01 0.24 0.82 -0.75 4.35 4.66 2buyB1 LEU 527 HB2 0.02 -0.02 -0.03 -0.04 1.64 1.57 2buyB1 LEU 527 HB3 -0.01 -0.02 0.14 -0.04 1.64 1.70 2buyB1 LEU 527 HG 0.02 0.00 -0.19 -0.04 1.64 1.43 2buyB1 LEU 527 HD13 0.01 -0.02 -0.12 -0.04 0.93 0.77 2buyB1 LEU 527 HD23 0.03 0.07 -0.18 -0.04 0.89 0.78 2buyB1 ARG 528 H -0.02 0.20 0.16 -0.55 8.46 8.25 2buyB1 ARG 528 HA 0.01 0.04 0.51 -0.75 4.34 4.14 2buyB1 ARG 528 HB2 -0.05 -0.01 0.01 -0.04 1.90 1.81 2buyB1 ARG 528 HB3 0.17 0.02 -0.03 -0.04 1.80 1.92 2buyB1 ARG 528 HG2 0.04 0.01 -0.03 -0.04 1.67 1.65 2buyB1 ARG 528 HG3 0.01 0.00 0.03 -0.04 1.67 1.68 2buyB1 ARG 528 HD2 -0.02 -0.03 0.00 -0.04 3.22 3.13 2buyB1 ARG 528 HD3 -0.09 0.20 -0.02 -0.04 3.22 3.27 2buyB1 GLY 529 H 0.03 0.20 0.25 -0.55 8.43 8.36 2buyB1 GLY 529 HA2 0.16 0.22 0.93 -0.51 4.01 4.81 2buyB1 GLY 529 HA3 0.09 -0.07 0.33 -0.51 4.01 3.85 2buyB1 ARG 530 H -0.14 0.15 0.12 -0.55 8.46 8.03 2buyB1 ARG 530 HA -0.30 0.13 0.76 -0.75 4.34 4.17 2buyB1 ARG 530 HB2 -0.61 -0.05 0.06 -0.04 1.90 1.25 2buyB1 ARG 530 HB3 -0.13 0.11 -0.19 -0.04 1.80 1.56 2buyB1 ARG 530 HG2 -0.92 0.03 -0.28 -0.04 1.67 0.46 2buyB1 ARG 530 HG3 -1.91 -0.08 -0.10 -0.04 1.67 -0.47 2buyB1 ARG 530 HD2 -0.42 0.02 -0.05 -0.04 3.22 2.73 2buyB1 ARG 530 HD3 -0.69 -0.04 -0.06 -0.04 3.22 2.38 2buyB1 ARG 531 H 0.07 0.55 0.16 -0.55 8.46 8.68 2buyB1 ARG 531 HA -0.03 0.12 0.71 -0.75 4.34 4.39 2buyB1 ARG 531 HB2 0.06 -0.07 0.01 -0.04 1.90 1.86 2buyB1 ARG 531 HB3 0.01 0.06 0.05 -0.04 1.80 1.89 2buyB1 ARG 531 HG2 0.05 0.01 -0.01 -0.04 1.67 1.67 2buyB1 ARG 531 HG3 0.15 0.03 -0.03 -0.04 1.67 1.78 2buyB1 ARG 531 HD2 0.07 -0.02 -0.02 -0.04 3.22 3.21 2buyB1 ARG 531 HD3 0.08 -0.00 -0.01 -0.04 3.22 3.26 2buyB1 ALA 532 H -0.05 0.13 0.15 -0.55 8.40 8.08 2buyB1 ALA 532 HA -0.27 0.14 0.73 -0.75 4.34 4.18 2buyB1 ALA 532 HB3 -0.54 0.01 0.01 -0.04 1.41 0.85 2buyB1 THR 533 H -0.42 0.95 0.34 -0.55 8.28 8.60 2buyB1 THR 533 HA -0.12 0.07 0.88 -0.75 4.39 4.46 2buyB1 THR 533 HB -0.18 0.08 -0.03 -0.04 4.32 4.15 2buyB1 THR 533 HG23 -0.05 -0.03 -0.23 -0.04 1.22 0.87 2buyB1 TYR 534 H -0.03 0.03 0.15 -0.55 8.29 7.89 2buyB1 TYR 534 HA -0.32 0.28 1.01 -0.75 4.56 4.78 2buyB1 TYR 534 HB2 -0.47 -0.04 0.02 -0.04 3.06 2.53 2buyB1 TYR 534 HB3 -0.78 0.01 0.10 -0.04 2.98 2.26 2buyB1 TYR 534 HD2 -0.19 0.01 -0.04 -0.04 7.15 6.89 2buyB1 TYR 534 HE2 -0.16 0.00 -0.05 -0.04 6.85 6.60 2buyB1 PHE 535 H 0.02 -0.04 0.00 -0.55 8.34 7.77 2buyB1 PHE 535 HA 0.03 0.22 0.75 -0.75 4.62 4.85 2buyB1 PHE 535 HB2 0.03 -0.00 0.17 -0.04 3.15 3.30 2buyB1 PHE 535 HB3 0.02 -0.03 0.19 -0.04 3.06 3.20 2buyB1 PHE 535 HD2 0.04 -0.02 0.01 -0.04 7.28 7.27 2buyB1 PHE 535 HE2 0.02 0.01 -0.02 -0.04 7.38 7.34 2buyB1 PHE 535 HZ -0.03 0.01 -0.03 -0.04 7.32 7.24 2buyB1 GLU 536 H 0.20 0.09 0.12 -0.55 8.60 8.46 2buyB1 GLU 536 HA 0.06 0.10 0.37 -0.75 4.29 4.06 2buyB1 GLU 536 HB2 0.07 -0.03 0.08 -0.04 2.09 2.16 2buyB1 GLU 536 HB3 0.04 0.02 -0.03 -0.04 1.99 1.98 2buyB1 GLU 536 HG2 0.04 0.04 0.02 -0.04 2.34 2.40 2buyB1 GLU 536 HG3 0.06 0.05 0.03 -0.04 2.34 2.43 2buyB1 ASN 537 H 0.02 0.20 0.08 -0.55 8.53 8.28 2buyB1 ASN 537 HA 0.01 0.20 1.00 -0.75 4.76 5.22 2buyB1 ASN 537 HB2 -0.02 0.13 -0.01 -0.04 2.88 2.94 2buyB1 ASN 537 HB3 -0.00 -0.00 0.21 -0.04 2.79 2.96 2buyB1 ASN 537 HD21 0.01 0.04 -0.03 -0.04 7.03 7.01 2buyB1 ASN 537 HD22 -0.00 0.03 0.01 -0.04 7.74 7.74 2buyB1 ASP 538 H 0.03 0.24 -0.08 -0.55 8.40 8.04 2buyB1 ASP 538 HA 0.02 0.15 0.52 -0.75 4.63 4.58 2buyB1 ASP 538 HB2 0.04 0.02 0.00 -0.04 2.71 2.72 2buyB1 ASP 538 HB3 0.03 0.06 0.05 -0.04 2.70 2.80 2buyB1 LEU 539 H 0.03 0.08 -0.27 -0.55 8.37 7.67 2buyB1 LEU 539 HA 0.04 0.12 0.28 -0.75 4.35 4.04 2buyB1 LEU 539 HB2 0.04 -0.02 0.03 -0.04 1.64 1.66 2buyB1 LEU 539 HB3 0.04 0.02 -0.11 -0.04 1.64 1.55 2buyB1 LEU 539 HG 0.06 -0.09 -0.18 -0.04 1.64 1.38 2buyB1 LEU 539 HD13 0.07 0.02 -0.20 -0.04 0.93 0.78 2buyB1 LEU 539 HD23 0.07 0.03 -0.11 -0.04 0.89 0.83 2buyB1 THR 540 H 0.03 0.09 -0.50 -0.55 8.28 7.35 2buyB1 THR 540 HA 0.02 0.17 0.60 -0.75 4.39 4.43 2buyB1 THR 540 HB 0.02 0.01 -0.03 -0.04 4.32 4.28 2buyB1 THR 540 HG23 0.02 0.01 0.02 -0.04 1.22 1.23