============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 27 rings ring int. center anis. iso. TYR 25 0.840 -11.471 37.030 -4.105 -99.200 -91.000 TYR 28 0.840 -14.711 25.733 -2.974 -99.200 -91.000 PHE 34 1.000 -14.851 13.410 -0.427 -99.200 -91.000 HIS 53 0.900 0.643 38.419 -6.152 -99.200 -91.000 TRP 57 1.040 4.979 46.275 -0.979 -99.200 -91.000 TRP6 57 1.020 6.183 45.753 0.970 -99.200 -91.000 PHE 64 1.000 13.992 45.512 -0.454 -99.200 -91.000 HIS 70 0.900 23.922 38.928 2.055 -99.200 -91.000 HIS 74 0.900 19.575 40.146 7.013 -99.200 -91.000 TRP 80 1.040 9.108 35.259 5.864 -99.200 -91.000 TRP6 80 1.020 7.217 33.918 6.311 -99.200 -91.000 TRP 90 1.040 -5.850 48.206 5.538 -99.200 -91.000 TRP6 90 1.020 -6.130 50.174 6.811 -99.200 -91.000 HIS 95 0.900 -14.884 41.612 7.846 -99.200 -91.000 PHE 101 1.000 -5.856 34.099 8.506 -99.200 -91.000 PHE 121 1.000 -6.298 32.393 13.799 -99.200 -91.000 PHE 131 1.000 -2.538 48.543 13.349 -99.200 -91.000 PHE 141 1.000 -1.604 48.184 5.504 -99.200 -91.000 TYR 155 0.840 18.194 48.001 14.322 -99.200 -91.000 HIS 166 0.900 19.820 54.085 -0.001 -99.200 -91.000 HIS 168 0.900 19.611 53.138 10.249 -99.200 -91.000 HIS 180 0.900 2.893 66.491 3.862 -99.200 -91.000 HIS 193 0.900 5.104 64.780 20.860 -99.200 -91.000 HIS 205 0.900 1.047 42.542 19.760 -99.200 -91.000 HIS 208 0.900 5.860 38.574 21.958 -99.200 -91.000 HIS 216 0.900 2.171 26.693 15.246 -99.200 -91.000 TYR 218 0.840 13.345 25.154 12.680 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bj4B1 ASN 304 HA -0.00 -0.11 0.14 -0.75 4.76 4.03 2bj4B1 SER 305 H -0.00 0.10 0.08 -0.55 8.46 8.10 2bj4B1 SER 305 HA -0.00 0.21 0.74 -0.75 4.49 4.68 2bj4B1 SER 305 HB2 -0.00 -0.04 0.03 -0.04 3.95 3.90 2bj4B1 SER 305 HB3 -0.00 0.01 0.09 -0.04 3.93 3.99 2bj4B1 LEU 306 H -0.00 0.01 -0.07 -0.55 8.37 7.76 2bj4B1 LEU 306 HA 0.01 0.15 0.54 -0.75 4.35 4.30 2bj4B1 LEU 306 HB2 0.01 -0.03 -0.01 -0.04 1.64 1.57 2bj4B1 LEU 306 HB3 0.02 -0.06 0.09 -0.04 1.64 1.65 2bj4B1 LEU 306 HG -0.00 -0.05 0.03 -0.04 1.64 1.59 2bj4B1 LEU 306 HD13 -0.00 0.02 0.00 -0.04 0.93 0.91 2bj4B1 LEU 306 HD23 -0.00 0.03 -0.01 -0.04 0.89 0.86 2bj4B1 ALA 307 H 0.03 0.11 0.11 -0.55 8.40 8.11 2bj4B1 ALA 307 HA -0.00 0.16 0.10 -0.75 4.34 3.85 2bj4B1 ALA 307 HB3 0.01 0.00 -0.08 -0.04 1.41 1.30 2bj4B1 LEU 308 H 0.02 0.02 -0.12 -0.55 8.37 7.75 2bj4B1 LEU 308 HA -0.01 0.17 0.41 -0.75 4.35 4.16 2bj4B1 LEU 308 HB2 0.03 -0.07 0.02 -0.04 1.64 1.58 2bj4B1 LEU 308 HB3 0.01 0.04 -0.02 -0.04 1.64 1.64 2bj4B1 LEU 308 HG 0.01 0.01 -0.02 -0.04 1.64 1.60 2bj4B1 LEU 308 HD13 -0.04 -0.01 -0.21 -0.04 0.93 0.64 2bj4B1 LEU 308 HD23 0.05 -0.01 -0.02 -0.04 0.89 0.87 2bj4B1 SER 309 H 0.00 0.08 -0.53 -0.55 8.46 7.47 2bj4B1 SER 309 HA -0.01 0.09 0.56 -0.75 4.49 4.38 2bj4B1 SER 309 HB2 -0.00 0.17 -0.24 -0.04 3.95 3.84 2bj4B1 SER 309 HB3 -0.00 -0.01 0.03 -0.04 3.93 3.91 2bj4B1 LEU 310 H -0.01 0.26 -0.41 -0.55 8.37 7.67 2bj4B1 LEU 310 HA -0.02 0.04 0.43 -0.75 4.35 4.05 2bj4B1 LEU 310 HB2 -0.02 0.09 0.03 -0.04 1.64 1.70 2bj4B1 LEU 310 HB3 -0.02 -0.13 -0.05 -0.04 1.64 1.40 2bj4B1 LEU 310 HG -0.01 0.10 -0.17 -0.04 1.64 1.52 2bj4B1 LEU 310 HD13 -0.01 -0.01 -0.11 -0.04 0.93 0.76 2bj4B1 LEU 310 HD23 -0.01 0.03 -0.11 -0.04 0.89 0.76 2bj4B1 THR 311 H -0.03 0.08 0.19 -0.55 8.28 7.98 2bj4B1 THR 311 HA -0.06 0.21 0.66 -0.75 4.39 4.44 2bj4B1 THR 311 HB -0.10 -0.06 0.20 -0.04 4.32 4.31 2bj4B1 THR 311 HG23 -0.04 0.06 0.10 -0.04 1.22 1.30 2bj4B1 ALA 312 H -0.16 0.18 0.14 -0.55 8.40 8.02 2bj4B1 ALA 312 HA -0.05 0.16 0.45 -0.75 4.34 4.15 2bj4B1 ALA 312 HB3 -0.27 0.03 0.08 -0.04 1.41 1.21 2bj4B1 ASP 313 H -0.13 0.11 -0.06 -0.55 8.40 7.78 2bj4B1 ASP 313 HA 0.05 0.09 0.40 -0.75 4.63 4.43 2bj4B1 ASP 313 HB2 -0.01 -0.03 0.07 -0.04 2.71 2.70 2bj4B1 ASP 313 HB3 0.03 0.06 -0.02 -0.04 2.70 2.73 2bj4B1 GLN 314 H -0.03 0.06 -0.47 -0.55 8.47 7.49 2bj4B1 GLN 314 HA -0.00 0.07 0.31 -0.75 4.36 3.98 2bj4B1 GLN 314 HB2 -0.02 0.02 0.12 -0.04 2.15 2.23 2bj4B1 GLN 314 HB3 -0.01 0.09 0.02 -0.04 2.02 2.08 2bj4B1 GLN 314 HG2 -0.01 0.06 0.01 -0.04 2.40 2.42 2bj4B1 GLN 314 HG3 -0.01 -0.12 -0.01 -0.04 2.39 2.21 2bj4B1 GLN 314 HE21 -0.01 0.07 0.03 -0.04 6.97 7.02 2bj4B1 GLN 314 HE22 -0.01 -0.01 0.01 -0.04 7.69 7.64 2bj4B1 MET 315 H -0.02 0.51 -0.15 -0.55 8.47 8.26 2bj4B1 MET 315 HA -0.02 0.07 0.50 -0.75 4.52 4.32 2bj4B1 MET 315 HB2 -0.02 0.10 0.03 -0.04 2.15 2.21 2bj4B1 MET 315 HB3 -0.02 0.05 0.15 -0.04 2.03 2.18 2bj4B1 MET 315 HG2 -0.02 0.00 -0.10 -0.04 2.63 2.47 2bj4B1 MET 315 HG3 -0.02 -0.04 -0.25 -0.04 2.56 2.21 2bj4B1 MET 315 HE3 -0.03 -0.00 -0.02 -0.04 2.10 2.01 2bj4B1 VAL 316 H 0.00 0.52 -0.06 -0.55 8.24 8.15 2bj4B1 VAL 316 HA -0.01 0.03 0.40 -0.75 4.13 3.79 2bj4B1 VAL 316 HB 0.02 0.11 0.15 -0.04 2.12 2.36 2bj4B1 VAL 316 HG13 0.00 -0.02 -0.13 -0.04 0.97 0.79 2bj4B1 VAL 316 HG23 0.03 0.03 0.03 -0.04 0.95 1.00 2bj4B1 SER 317 H 0.00 0.48 -0.22 -0.55 8.46 8.17 2bj4B1 SER 317 HA 0.01 -0.01 0.33 -0.75 4.49 4.06 2bj4B1 SER 317 HB2 0.01 0.03 0.12 -0.04 3.95 4.07 2bj4B1 SER 317 HB3 0.00 0.10 0.14 -0.04 3.93 4.14 2bj4B1 ALA 318 H -0.00 0.54 -0.12 -0.55 8.40 8.27 2bj4B1 ALA 318 HA 0.00 -0.00 0.48 -0.75 4.34 4.06 2bj4B1 ALA 318 HB3 -0.01 0.03 0.15 -0.04 1.41 1.54 2bj4B1 LEU 319 H -0.01 0.56 -0.14 -0.55 8.37 8.23 2bj4B1 LEU 319 HA 0.01 0.06 0.38 -0.75 4.35 4.05 2bj4B1 LEU 319 HB2 -0.01 0.04 0.13 -0.04 1.64 1.76 2bj4B1 LEU 319 HB3 0.02 -0.04 -0.02 -0.04 1.64 1.55 2bj4B1 LEU 319 HG -0.02 0.19 0.07 -0.04 1.64 1.84 2bj4B1 LEU 319 HD13 -0.02 -0.03 -0.10 -0.04 0.93 0.74 2bj4B1 LEU 319 HD23 -0.05 0.00 0.00 -0.04 0.89 0.80 2bj4B1 LEU 320 H 0.00 0.60 -0.06 -0.55 8.37 8.37 2bj4B1 LEU 320 HA 0.01 -0.00 0.43 -0.75 4.35 4.04 2bj4B1 LEU 320 HB2 0.01 0.10 0.14 -0.04 1.64 1.85 2bj4B1 LEU 320 HB3 0.01 -0.05 0.02 -0.04 1.64 1.58 2bj4B1 LEU 320 HG -0.01 0.21 0.05 -0.04 1.64 1.84 2bj4B1 LEU 320 HD13 0.00 -0.04 -0.05 -0.04 0.93 0.80 2bj4B1 LEU 320 HD23 -0.02 -0.03 -0.04 -0.04 0.89 0.75 2bj4B1 ASP 321 H 0.02 0.50 -0.17 -0.55 8.40 8.20 2bj4B1 ASP 321 HA 0.03 -0.05 0.35 -0.75 4.63 4.20 2bj4B1 ASP 321 HB2 0.02 0.24 0.15 -0.04 2.71 3.08 2bj4B1 ASP 321 HB3 0.02 -0.08 0.04 -0.04 2.70 2.64 2bj4B1 ALA 322 H 0.06 0.29 -0.51 -0.55 8.40 7.69 2bj4B1 ALA 322 HA 0.09 0.04 0.45 -0.75 4.34 4.16 2bj4B1 ALA 322 HB3 0.06 0.01 0.05 -0.04 1.41 1.48 2bj4B1 GLU 323 H 0.08 0.37 -0.37 -0.55 8.60 8.14 2bj4B1 GLU 323 HA 0.05 -0.02 0.36 -0.75 4.29 3.93 2bj4B1 GLU 323 HB2 0.03 0.10 0.13 -0.04 2.09 2.31 2bj4B1 GLU 323 HB3 0.01 0.02 -0.02 -0.04 1.99 1.96 2bj4B1 GLU 323 HG2 0.02 0.11 0.08 -0.04 2.34 2.51 2bj4B1 GLU 323 HG3 0.00 -0.13 0.04 -0.04 2.34 2.21 2bj4B1 PRO 324 HA -0.00 0.11 0.50 -0.51 4.44 4.54 2bj4B1 PRO 324 HB2 -0.08 0.09 0.03 -0.04 2.28 2.28 2bj4B1 PRO 324 HB3 0.04 0.01 0.06 -0.04 2.02 2.09 2bj4B1 PRO 324 HG2 -0.16 0.01 -0.02 -0.04 2.03 1.82 2bj4B1 PRO 324 HG3 -0.35 -0.03 0.02 -0.04 2.03 1.64 2bj4B1 PRO 324 HD2 -0.19 0.01 0.17 -0.04 3.68 3.62 2bj4B1 PRO 324 HD3 -0.33 0.16 0.20 -0.04 3.65 3.64 2bj4B1 PRO 325 HA -0.05 0.06 0.54 -0.51 4.44 4.49 2bj4B1 PRO 325 HB2 -0.12 0.01 -0.12 -0.04 2.28 2.02 2bj4B1 PRO 325 HB3 -0.09 0.02 0.07 -0.04 2.02 1.99 2bj4B1 PRO 325 HG2 -0.93 -0.02 0.03 -0.04 2.03 1.07 2bj4B1 PRO 325 HG3 -0.41 0.02 0.06 -0.04 2.03 1.65 2bj4B1 PRO 325 HD2 -0.40 0.05 0.22 -0.04 3.68 3.50 2bj4B1 PRO 325 HD3 -0.16 0.18 0.19 -0.04 3.65 3.82 2bj4B1 ILE 326 H -0.02 0.13 0.14 -0.55 8.25 7.95 2bj4B1 ILE 326 HA -0.03 0.13 0.79 -0.75 4.18 4.32 2bj4B1 ILE 326 HB -0.02 -0.06 0.16 -0.04 1.89 1.92 2bj4B1 ILE 326 HG12 -0.01 0.04 0.01 -0.04 1.49 1.49 2bj4B1 ILE 326 HG13 0.00 0.06 -0.09 -0.04 1.21 1.14 2bj4B1 ILE 326 HG23 -0.11 0.00 -0.14 -0.04 0.93 0.64 2bj4B1 ILE 326 HD13 0.02 -0.01 -0.01 -0.04 0.88 0.84 2bj4B1 LEU 327 H -0.00 0.18 0.08 -0.55 8.37 8.08 2bj4B1 LEU 327 HA 0.11 0.06 0.42 -0.75 4.35 4.19 2bj4B1 LEU 327 HB2 0.07 0.00 -0.01 -0.04 1.64 1.66 2bj4B1 LEU 327 HB3 0.11 0.07 0.02 -0.04 1.64 1.80 2bj4B1 LEU 327 HG 0.05 0.08 -0.06 -0.04 1.64 1.68 2bj4B1 LEU 327 HD13 0.19 0.02 -0.14 -0.04 0.93 0.95 2bj4B1 LEU 327 HD23 0.05 -0.01 -0.19 -0.04 0.89 0.69 2bj4B1 TYR 328 H 0.33 0.12 0.15 -0.55 8.29 8.34 2bj4B1 TYR 328 HA 0.02 0.00 0.76 -0.75 4.56 4.59 2bj4B1 TYR 328 HB2 0.03 -0.01 0.06 -0.04 3.06 3.10 2bj4B1 TYR 328 HB3 0.02 0.09 -0.02 -0.04 2.98 3.03 2bj4B1 TYR 328 HD2 0.01 -0.01 0.01 -0.04 7.15 7.11 2bj4B1 TYR 328 HE2 0.00 0.03 -0.03 -0.04 6.85 6.81 2bj4B1 SER 329 H 0.08 0.02 -0.01 -0.55 8.46 8.01 2bj4B1 SER 329 HA 0.09 0.07 0.56 -0.75 4.49 4.46 2bj4B1 SER 329 HB2 0.05 -0.02 -0.04 -0.04 3.95 3.90 2bj4B1 SER 329 HB3 0.06 0.02 -0.06 -0.04 3.93 3.91 2bj4B1 GLU 330 H 0.08 0.10 0.10 -0.55 8.60 8.34 2bj4B1 GLU 330 HA 0.11 0.05 0.38 -0.75 4.29 4.07 2bj4B1 GLU 330 HB2 0.06 -0.03 0.09 -0.04 2.09 2.17 2bj4B1 GLU 330 HB3 0.05 0.00 -0.03 -0.04 1.99 1.97 2bj4B1 GLU 330 HG2 0.07 0.02 -0.02 -0.04 2.34 2.37 2bj4B1 GLU 330 HG3 0.07 0.05 0.04 -0.04 2.34 2.46 2bj4B1 TYR 331 H 0.14 0.24 0.18 -0.55 8.29 8.30 2bj4B1 TYR 331 HA 0.01 0.10 0.69 -0.75 4.56 4.60 2bj4B1 TYR 331 HB2 0.02 0.12 -0.19 -0.04 3.06 2.97 2bj4B1 TYR 331 HB3 0.01 -0.02 0.06 -0.04 2.98 3.00 2bj4B1 TYR 331 HD2 -0.00 0.01 -0.06 -0.04 7.15 7.06 2bj4B1 TYR 331 HE2 -0.02 0.00 -0.06 -0.04 6.85 6.74 2bj4B1 ASP 332 H -0.37 0.26 0.03 -0.55 8.40 7.77 2bj4B1 ASP 332 HA -0.20 0.25 0.80 -0.75 4.63 4.73 2bj4B1 ASP 332 HB2 -0.09 0.08 -0.04 -0.04 2.71 2.62 2bj4B1 ASP 332 HB3 -0.15 0.01 0.12 -0.04 2.70 2.64 2bj4B1 PRO 333 HA -0.42 0.11 0.34 -0.51 4.44 3.95 2bj4B1 PRO 333 HB2 -0.06 0.05 -0.02 -0.04 2.28 2.21 2bj4B1 PRO 333 HB3 0.01 0.05 0.08 -0.04 2.02 2.11 2bj4B1 PRO 333 HG2 -0.07 0.02 0.02 -0.04 2.03 1.95 2bj4B1 PRO 333 HG3 -0.01 0.07 0.04 -0.04 2.03 2.09 2bj4B1 PRO 333 HD2 -0.13 0.12 0.18 -0.04 3.68 3.80 2bj4B1 PRO 333 HD3 -0.14 0.18 -0.02 -0.04 3.65 3.63 2bj4B1 THR 334 H -0.15 0.04 -0.51 -0.55 8.28 7.11 2bj4B1 THR 334 HA -0.09 0.18 0.63 -0.75 4.39 4.36 2bj4B1 THR 334 HB -0.05 0.02 0.12 -0.04 4.32 4.37 2bj4B1 THR 334 HG23 -0.06 -0.00 -0.05 -0.04 1.22 1.07 2bj4B1 ARG 335 H -0.19 0.51 -0.37 -0.55 8.46 7.86 2bj4B1 ARG 335 HA -0.08 0.17 0.85 -0.75 4.34 4.53 2bj4B1 ARG 335 HB2 -0.11 0.04 0.10 -0.04 1.90 1.89 2bj4B1 ARG 335 HB3 -0.05 -0.08 0.09 -0.04 1.80 1.72 2bj4B1 ARG 335 HG2 -0.03 0.06 -0.08 -0.04 1.67 1.59 2bj4B1 ARG 335 HG3 -0.06 -0.07 -0.36 -0.04 1.67 1.13 2bj4B1 PRO 336 HA -0.19 0.10 0.30 -0.51 4.44 4.14 2bj4B1 PRO 336 HB2 -0.67 0.03 -0.01 -0.04 2.28 1.59 2bj4B1 PRO 336 HB3 -0.30 0.06 0.08 -0.04 2.02 1.83 2bj4B1 PRO 336 HG2 -1.24 -0.01 0.05 -0.04 2.03 0.78 2bj4B1 PRO 336 HG3 -0.47 0.07 0.03 -0.04 2.03 1.61 2bj4B1 PRO 336 HD2 -0.19 0.17 -0.03 -0.04 3.68 3.59 2bj4B1 PRO 336 HD3 -0.21 0.21 -0.28 -0.04 3.65 3.33 2bj4B1 PHE 337 H -0.14 0.09 -0.27 -0.55 8.34 7.48 2bj4B1 PHE 337 HA 0.00 0.20 0.45 -0.75 4.62 4.51 2bj4B1 PHE 337 HB2 -0.01 -0.01 -0.00 -0.04 3.15 3.09 2bj4B1 PHE 337 HB3 -0.00 0.03 0.07 -0.04 3.06 3.12 2bj4B1 PHE 337 HD2 -0.00 0.04 -0.03 -0.04 7.28 7.25 2bj4B1 PHE 337 HE2 -0.00 0.01 -0.02 -0.04 7.38 7.33 2bj4B1 PHE 337 HZ 0.00 0.00 -0.01 -0.04 7.32 7.27 2bj4B1 SER 338 H 0.04 0.18 -0.24 -0.55 8.46 7.90 2bj4B1 SER 338 HA 0.06 0.22 0.78 -0.75 4.49 4.80 2bj4B1 SER 338 HB2 0.03 -0.01 0.10 -0.04 3.95 4.02 2bj4B1 SER 338 HB3 0.05 -0.03 -0.05 -0.04 3.93 3.87 2bj4B1 GLU 339 H 0.02 0.13 -0.32 -0.55 8.60 7.87 2bj4B1 GLU 339 HA 0.02 -0.05 0.48 -0.75 4.29 3.99 2bj4B1 ALA 340 H 0.03 0.03 0.17 -0.55 8.40 8.08 2bj4B1 ALA 340 HA 0.02 0.05 0.42 -0.75 4.34 4.07 2bj4B1 ALA 340 HB3 0.02 -0.05 0.01 -0.04 1.41 1.35 2bj4B1 SER 341 H 0.01 0.06 0.17 -0.55 8.46 8.15 2bj4B1 SER 341 HA 0.01 0.21 0.56 -0.75 4.49 4.52 2bj4B1 SER 341 HB2 -0.00 -0.01 0.21 -0.04 3.95 4.11 2bj4B1 SER 341 HB3 0.01 0.14 0.18 -0.04 3.93 4.21 2bj4B1 MET 342 H -0.01 0.22 0.15 -0.55 8.47 8.28 2bj4B1 MET 342 HA -0.03 0.13 0.44 -0.75 4.52 4.31 2bj4B1 MET 342 HB2 -0.04 0.07 0.14 -0.04 2.15 2.29 2bj4B1 MET 342 HB3 -0.04 -0.04 0.16 -0.04 2.03 2.07 2bj4B1 MET 342 HG2 -0.10 0.18 -0.01 -0.04 2.63 2.67 2bj4B1 MET 342 HG3 -0.09 -0.07 -0.24 -0.04 2.56 2.12 2bj4B1 MET 342 HE3 -0.10 -0.02 0.03 -0.04 2.10 1.97 2bj4B1 MET 343 H -0.01 0.11 -0.10 -0.55 8.47 7.92 2bj4B1 MET 343 HA -0.01 0.11 0.38 -0.75 4.52 4.24 2bj4B1 MET 343 HB2 0.01 0.05 0.11 -0.04 2.15 2.28 2bj4B1 MET 343 HB3 0.01 -0.01 0.02 -0.04 2.03 2.01 2bj4B1 MET 343 HG2 0.06 0.08 -0.01 -0.04 2.63 2.72 2bj4B1 MET 343 HG3 0.04 -0.02 -0.07 -0.04 2.56 2.47 2bj4B1 MET 343 HE3 0.10 -0.00 -0.02 -0.04 2.10 2.14 2bj4B1 GLY 344 H 0.00 0.04 -0.34 -0.55 8.43 7.58 2bj4B1 GLY 344 HA2 0.01 0.08 0.49 -0.51 4.01 4.08 2bj4B1 GLY 344 HA3 0.01 0.02 0.30 -0.51 4.01 3.82 2bj4B1 LEU 345 H -0.01 0.61 -0.26 -0.55 8.37 8.17 2bj4B1 LEU 345 HA 0.01 0.01 0.45 -0.75 4.35 4.08 2bj4B1 LEU 345 HB2 -0.04 0.17 0.15 -0.04 1.64 1.88 2bj4B1 LEU 345 HB3 -0.02 -0.04 -0.01 -0.04 1.64 1.53 2bj4B1 LEU 345 HG 0.01 0.13 -0.10 -0.04 1.64 1.63 2bj4B1 LEU 345 HD13 0.00 -0.02 -0.10 -0.04 0.93 0.78 2bj4B1 LEU 345 HD23 0.04 -0.03 0.01 -0.04 0.89 0.87 2bj4B1 LEU 346 H -0.04 0.44 -0.16 -0.55 8.37 8.06 2bj4B1 LEU 346 HA -0.05 0.06 0.42 -0.75 4.35 4.03 2bj4B1 LEU 346 HB2 -0.03 0.06 0.11 -0.04 1.64 1.74 2bj4B1 LEU 346 HB3 -0.03 -0.02 0.00 -0.04 1.64 1.55 2bj4B1 LEU 346 HG -0.18 0.23 0.05 -0.04 1.64 1.70 2bj4B1 LEU 346 HD13 -0.12 -0.01 -0.06 -0.04 0.93 0.70 2bj4B1 LEU 346 HD23 -0.77 -0.01 -0.06 -0.04 0.89 0.01 2bj4B1 THR 347 H 0.02 0.53 -0.14 -0.55 8.28 8.14 2bj4B1 THR 347 HA 0.07 0.02 0.46 -0.75 4.39 4.19 2bj4B1 THR 347 HB 0.03 0.03 0.22 -0.04 4.32 4.56 2bj4B1 THR 347 HG23 0.03 -0.01 -0.08 -0.04 1.22 1.11 2bj4B1 ASN 348 H 0.02 0.63 -0.08 -0.55 8.53 8.55 2bj4B1 ASN 348 HA 0.02 0.00 0.43 -0.75 4.76 4.46 2bj4B1 ASN 348 HB2 0.03 0.10 0.17 -0.04 2.88 3.14 2bj4B1 ASN 348 HB3 0.03 -0.06 0.05 -0.04 2.79 2.77 2bj4B1 ASN 348 HD21 0.02 -0.08 0.01 -0.04 7.03 6.93 2bj4B1 ASN 348 HD22 0.02 -0.03 -0.01 -0.04 7.74 7.68 2bj4B1 LEU 349 H 0.04 0.47 -0.24 -0.55 8.37 8.09 2bj4B1 LEU 349 HA 0.07 0.01 0.45 -0.75 4.35 4.12 2bj4B1 LEU 349 HB2 0.06 0.03 0.10 -0.04 1.64 1.80 2bj4B1 LEU 349 HB3 0.09 0.10 0.16 -0.04 1.64 1.94 2bj4B1 LEU 349 HG 0.12 -0.01 -0.21 -0.04 1.64 1.50 2bj4B1 LEU 349 HD13 0.08 -0.02 -0.13 -0.04 0.93 0.82 2bj4B1 LEU 349 HD23 0.16 0.06 -0.12 -0.04 0.89 0.95 2bj4B1 ALA 350 H 0.08 0.66 -0.09 -0.55 8.40 8.51 2bj4B1 ALA 350 HA 0.12 0.01 0.38 -0.75 4.34 4.09 2bj4B1 ALA 350 HB3 0.16 0.01 0.12 -0.04 1.41 1.66 2bj4B1 ASP 351 H 0.02 0.70 -0.10 -0.55 8.40 8.47 2bj4B1 ASP 351 HA -0.07 -0.01 0.42 -0.75 4.63 4.21 2bj4B1 ASP 351 HB2 -0.00 0.11 0.14 -0.04 2.71 2.92 2bj4B1 ASP 351 HB3 -0.03 -0.05 0.01 -0.04 2.70 2.58 2bj4B1 ARG 352 H 0.03 0.50 -0.19 -0.55 8.46 8.25 2bj4B1 ARG 352 HA 0.00 0.00 0.59 -0.75 4.34 4.18 2bj4B1 ARG 352 HB2 0.07 0.17 0.23 -0.04 1.90 2.33 2bj4B1 ARG 352 HB3 0.09 -0.05 0.05 -0.04 1.80 1.84 2bj4B1 ARG 352 HG2 0.02 -0.06 0.05 -0.04 1.67 1.63 2bj4B1 ARG 352 HG3 0.03 0.14 0.09 -0.04 1.67 1.89 2bj4B1 ARG 352 HD2 0.06 -0.02 0.03 -0.04 3.22 3.24 2bj4B1 ARG 352 HD3 0.04 -0.05 0.02 -0.04 3.22 3.18 2bj4B1 GLU 353 H 0.07 0.63 -0.03 -0.55 8.60 8.74 2bj4B1 GLU 353 HA 0.16 0.02 0.49 -0.75 4.29 4.21 2bj4B1 GLU 353 HB2 0.09 0.11 0.21 -0.04 2.09 2.46 2bj4B1 GLU 353 HB3 0.08 -0.06 0.04 -0.04 1.99 2.02 2bj4B1 GLU 353 HG2 0.07 -0.03 0.06 -0.04 2.34 2.40 2bj4B1 GLU 353 HG3 0.09 0.15 0.03 -0.04 2.34 2.57 2bj4B1 LEU 354 H 0.01 0.54 -0.18 -0.55 8.37 8.20 2bj4B1 LEU 354 HA 0.04 -0.01 0.40 -0.75 4.35 4.02 2bj4B1 LEU 354 HB2 -0.11 0.15 0.15 -0.04 1.64 1.78 2bj4B1 LEU 354 HB3 -0.15 -0.07 0.02 -0.04 1.64 1.41 2bj4B1 LEU 354 HG -0.04 0.30 0.04 -0.04 1.64 1.89 2bj4B1 LEU 354 HD13 -0.61 -0.03 -0.07 -0.04 0.93 0.18 2bj4B1 LEU 354 HD23 0.05 -0.02 -0.04 -0.04 0.89 0.83 2bj4B1 VAL 355 H -0.03 0.41 -0.21 -0.55 8.24 7.85 2bj4B1 VAL 355 HA -0.05 -0.00 0.48 -0.75 4.13 3.81 2bj4B1 VAL 355 HB -0.18 0.18 0.17 -0.04 2.12 2.24 2bj4B1 VAL 355 HG13 -0.16 -0.02 -0.09 -0.04 0.97 0.66 2bj4B1 VAL 355 HG23 -0.07 0.05 0.10 -0.04 0.95 0.99 2bj4B1 HIS 356 H -0.00 0.38 -0.11 -0.55 8.41 8.13 2bj4B1 HIS 356 HA 0.06 0.01 0.58 -0.75 4.63 4.53 2bj4B1 HIS 356 HB2 0.03 0.16 0.19 -0.04 3.26 3.60 2bj4B1 HIS 356 HB3 0.05 -0.01 0.09 -0.04 3.20 3.28 2bj4B1 HIS 356 HD2 0.05 -0.01 0.06 -0.04 6.97 7.03 2bj4B1 HIS 356 HE1 0.04 -0.05 -0.02 -0.04 7.75 7.68 2bj4B1 MET 357 H 0.12 0.44 -0.19 -0.55 8.47 8.30 2bj4B1 MET 357 HA 0.23 0.04 0.40 -0.75 4.52 4.44 2bj4B1 MET 357 HB2 0.10 0.07 0.07 -0.04 2.15 2.35 2bj4B1 MET 357 HB3 0.12 0.09 0.13 -0.04 2.03 2.33 2bj4B1 MET 357 HG2 0.34 -0.05 -0.13 -0.04 2.63 2.74 2bj4B1 MET 357 HG3 0.12 -0.00 0.02 -0.04 2.56 2.66 2bj4B1 MET 357 HE3 0.15 -0.01 -0.05 -0.04 2.10 2.16 2bj4B1 ILE 358 H 0.09 0.50 -0.12 -0.55 8.25 8.17 2bj4B1 ILE 358 HA 0.08 -0.00 0.41 -0.75 4.18 3.91 2bj4B1 ILE 358 HB 0.04 0.12 0.10 -0.04 1.89 2.11 2bj4B1 ILE 358 HG12 0.03 -0.07 0.03 -0.04 1.49 1.44 2bj4B1 ILE 358 HG13 0.03 0.21 0.13 -0.04 1.21 1.54 2bj4B1 ILE 358 HG23 0.05 -0.02 -0.09 -0.04 0.93 0.83 2bj4B1 ILE 358 HD13 -0.01 -0.02 0.02 -0.04 0.88 0.83 2bj4B1 ASN 359 H 0.10 0.30 -0.28 -0.55 8.53 8.11 2bj4B1 ASN 359 HA 0.05 0.00 0.42 -0.75 4.76 4.48 2bj4B1 ASN 359 HB2 0.13 0.11 0.14 -0.04 2.88 3.22 2bj4B1 ASN 359 HB3 0.09 -0.00 0.01 -0.04 2.79 2.84 2bj4B1 ASN 359 HD21 0.01 -0.06 -0.00 -0.04 7.03 6.93 2bj4B1 ASN 359 HD22 0.05 0.02 0.01 -0.04 7.74 7.78 2bj4B1 TRP 360 H 0.29 0.56 -0.05 -0.55 7.97 8.22 2bj4B1 TRP 360 HA -0.02 0.12 0.49 -0.75 4.62 4.46 2bj4B1 TRP 360 HB2 -0.01 0.06 0.12 -0.04 3.23 3.36 2bj4B1 TRP 360 HB3 -0.02 0.03 0.21 -0.04 3.23 3.40 2bj4B1 TRP 360 HD1 -0.05 0.43 -0.10 -0.04 7.22 7.45 2bj4B1 TRP 360 HE1 -0.12 -0.01 -0.12 -0.04 10.20 9.91 2bj4B1 TRP 360 HE3 -0.09 0.17 0.07 -0.04 7.59 7.69 2bj4B1 TRP 360 HZ2 -0.16 -0.05 -0.19 -0.04 7.44 7.00 2bj4B1 TRP 360 HZ3 -0.11 -0.05 -0.04 -0.04 7.13 6.89 2bj4B1 TRP 360 HH2 -0.12 0.06 -0.17 -0.04 7.19 6.91 2bj4B1 ALA 361 H 0.05 0.68 -0.08 -0.55 8.40 8.50 2bj4B1 ALA 361 HA -1.53 -0.01 0.36 -0.75 4.34 2.41 2bj4B1 ALA 361 HB3 -0.69 0.01 0.10 -0.04 1.41 0.79 2bj4B1 LYS 362 H -0.16 0.44 -0.32 -0.55 8.42 7.83 2bj4B1 LYS 362 HA 0.15 -0.04 0.36 -0.75 4.32 4.04 2bj4B1 LYS 362 HB2 0.01 0.15 0.10 -0.04 1.87 2.08 2bj4B1 LYS 362 HB3 0.05 -0.09 0.10 -0.04 1.79 1.81 2bj4B1 LYS 362 HG2 0.23 -0.08 -0.03 -0.04 1.46 1.53 2bj4B1 LYS 362 HG3 0.11 0.11 0.03 -0.04 1.46 1.66 2bj4B1 LYS 362 HD2 0.05 0.05 -0.08 -0.04 1.69 1.67 2bj4B1 LYS 362 HD3 0.06 -0.06 -0.01 -0.04 1.68 1.62 2bj4B1 LYS 362 HE2 0.12 -0.05 -0.04 -0.04 2.99 2.97 2bj4B1 LYS 362 HE3 0.12 0.03 -0.04 -0.04 2.99 3.06 2bj4B1 ARG 363 H -0.24 0.48 -0.50 -0.55 8.46 7.64 2bj4B1 ARG 363 HA -0.06 0.03 0.76 -0.75 4.34 4.31 2bj4B1 ARG 363 HB2 -0.14 0.23 0.15 -0.04 1.90 2.10 2bj4B1 ARG 363 HB3 -0.06 -0.08 0.09 -0.04 1.80 1.70 2bj4B1 ARG 363 HG2 -0.01 -0.11 0.01 -0.04 1.67 1.52 2bj4B1 ARG 363 HG3 -0.02 0.07 -0.07 -0.04 1.67 1.61 2bj4B1 ARG 363 HD2 0.06 0.07 -0.11 -0.04 3.22 3.20 2bj4B1 ARG 363 HD3 0.04 -0.00 -0.01 -0.04 3.22 3.21 2bj4B1 VAL 364 H -0.41 0.40 -0.17 -0.55 8.24 7.52 2bj4B1 VAL 364 HA -0.23 0.10 0.51 -0.75 4.13 3.75 2bj4B1 VAL 364 HB -0.46 0.15 0.24 -0.04 2.12 2.00 2bj4B1 VAL 364 HG13 -0.18 -0.02 -0.12 -0.04 0.97 0.61 2bj4B1 VAL 364 HG23 -0.96 0.03 0.01 -0.04 0.95 -0.01 2bj4B1 PRO 365 HA -0.01 -0.03 0.29 -0.51 4.44 4.18 2bj4B1 PRO 365 HB2 -0.02 -0.02 0.10 -0.04 2.28 2.30 2bj4B1 PRO 365 HB3 -0.01 -0.00 0.09 -0.04 2.02 2.05 2bj4B1 PRO 365 HG2 -0.03 0.00 0.10 -0.04 2.03 2.06 2bj4B1 PRO 365 HG3 -0.03 0.11 0.10 -0.04 2.03 2.17 2bj4B1 PRO 365 HD2 -0.07 0.03 0.17 -0.04 3.68 3.77 2bj4B1 PRO 365 HD3 -0.08 0.34 0.30 -0.04 3.65 4.17 2bj4B1 GLY 366 H 0.04 0.08 0.14 -0.55 8.43 8.14 2bj4B1 GLY 366 HA2 0.17 -0.08 0.37 -0.51 4.01 3.96 2bj4B1 GLY 366 HA3 0.03 0.24 0.77 -0.51 4.01 4.55 2bj4B1 PHE 367 H 0.12 0.77 -0.13 -0.55 8.34 8.55 2bj4B1 PHE 367 HA -0.04 0.02 0.18 -0.75 4.62 4.03 2bj4B1 PHE 367 HB2 -0.16 0.03 0.09 -0.04 3.15 3.07 2bj4B1 PHE 367 HB3 -0.14 0.12 0.14 -0.04 3.06 3.14 2bj4B1 PHE 367 HD2 -0.09 -0.00 -0.19 -0.04 7.28 6.95 2bj4B1 PHE 367 HE2 -0.04 0.00 -0.08 -0.04 7.38 7.22 2bj4B1 PHE 367 HZ -0.01 0.14 0.07 -0.04 7.32 7.48 2bj4B1 VAL 368 H 0.07 0.13 -0.11 -0.55 8.24 7.78 2bj4B1 VAL 368 HA -0.08 0.15 0.37 -0.75 4.13 3.81 2bj4B1 VAL 368 HB 0.06 0.18 0.10 -0.04 2.12 2.41 2bj4B1 VAL 368 HG13 0.00 -0.03 -0.10 -0.04 0.97 0.80 2bj4B1 VAL 368 HG23 0.02 -0.01 0.07 -0.04 0.95 0.99 2bj4B1 ASP 369 H -0.01 0.15 -0.56 -0.55 8.40 7.44 2bj4B1 ASP 369 HA -0.09 0.05 0.62 -0.75 4.63 4.45 2bj4B1 ASP 369 HB2 -0.03 0.27 0.06 -0.04 2.71 2.96 2bj4B1 ASP 369 HB3 -0.35 -0.07 0.08 -0.04 2.70 2.32 2bj4B1 LEU 370 H -0.16 0.43 -0.26 -0.55 8.37 7.82 2bj4B1 LEU 370 HA -0.11 -0.02 0.54 -0.75 4.35 4.00 2bj4B1 LEU 370 HB2 -0.35 0.13 0.03 -0.04 1.64 1.40 2bj4B1 LEU 370 HB3 -0.16 -0.16 0.05 -0.04 1.64 1.33 2bj4B1 LEU 370 HG -0.14 0.12 0.06 -0.04 1.64 1.65 2bj4B1 LEU 370 HD13 -0.33 -0.00 -0.04 -0.04 0.93 0.51 2bj4B1 LEU 370 HD23 0.00 -0.03 -0.03 -0.04 0.89 0.79 2bj4B1 THR 371 H -0.07 0.05 0.16 -0.55 8.28 7.87 2bj4B1 THR 371 HA -0.05 0.16 0.52 -0.75 4.39 4.26 2bj4B1 THR 371 HB -0.01 -0.04 0.14 -0.04 4.32 4.37 2bj4B1 THR 371 HG23 -0.04 0.04 0.09 -0.04 1.22 1.26 2bj4B1 LEU 372 H -0.02 0.17 0.18 -0.55 8.37 8.16 2bj4B1 LEU 372 HA -0.04 0.18 0.40 -0.75 4.35 4.14 2bj4B1 LEU 372 HB2 0.01 -0.03 0.18 -0.04 1.64 1.75 2bj4B1 LEU 372 HB3 0.02 0.03 -0.10 -0.04 1.64 1.54 2bj4B1 LEU 372 HG 0.01 0.02 0.03 -0.04 1.64 1.65 2bj4B1 LEU 372 HD13 0.01 0.01 0.01 -0.04 0.93 0.92 2bj4B1 LEU 372 HD23 -0.01 0.03 0.04 -0.04 0.89 0.90 2bj4B1 HIS 373 H 0.10 0.08 -0.11 -0.55 8.41 7.93 2bj4B1 HIS 373 HA 0.01 0.10 0.47 -0.75 4.63 4.46 2bj4B1 HIS 373 HB2 -0.01 0.03 0.09 -0.04 3.26 3.33 2bj4B1 HIS 373 HB3 -0.03 -0.06 0.05 -0.04 3.20 3.13 2bj4B1 HIS 373 HD2 0.00 0.00 0.02 -0.04 6.97 6.95 2bj4B1 HIS 373 HE1 -0.08 0.07 -0.05 -0.04 7.75 7.65 2bj4B1 ASP 374 H 0.07 0.07 -0.34 -0.55 8.40 7.65 2bj4B1 ASP 374 HA 0.08 0.09 0.39 -0.75 4.63 4.44 2bj4B1 ASP 374 HB2 -0.05 0.07 0.08 -0.04 2.71 2.76 2bj4B1 ASP 374 HB3 -0.04 0.07 -0.04 -0.04 2.70 2.65 2bj4B1 GLN 375 H -0.13 0.48 -0.14 -0.55 8.47 8.13 2bj4B1 GLN 375 HA -0.44 0.07 0.49 -0.75 4.36 3.73 2bj4B1 GLN 375 HB2 -0.08 0.06 0.12 -0.04 2.15 2.20 2bj4B1 GLN 375 HB3 -0.01 -0.02 -0.04 -0.04 2.02 1.91 2bj4B1 GLN 375 HG2 -1.16 0.09 -0.04 -0.04 2.40 1.25 2bj4B1 GLN 375 HG3 -0.36 0.08 -0.14 -0.04 2.39 1.93 2bj4B1 GLN 375 HE21 -0.07 -0.08 -0.03 -0.04 6.97 6.75 2bj4B1 GLN 375 HE22 -0.15 0.55 -0.20 -0.04 7.69 7.85 2bj4B1 VAL 376 H -0.01 0.54 -0.16 -0.55 8.24 8.06 2bj4B1 VAL 376 HA 0.08 0.02 0.37 -0.75 4.13 3.84 2bj4B1 VAL 376 HB -0.06 0.08 0.17 -0.04 2.12 2.27 2bj4B1 VAL 376 HG13 -0.01 -0.01 -0.10 -0.04 0.97 0.81 2bj4B1 VAL 376 HG23 0.02 0.01 0.03 -0.04 0.95 0.96 2bj4B1 HIS 377 H 0.01 0.48 -0.17 -0.55 8.41 8.19 2bj4B1 HIS 377 HA -0.03 -0.01 0.40 -0.75 4.63 4.24 2bj4B1 HIS 377 HB2 -0.18 -0.00 0.11 -0.04 3.26 3.16 2bj4B1 HIS 377 HB3 -0.05 0.11 0.18 -0.04 3.20 3.40 2bj4B1 HIS 377 HD2 0.01 -0.01 -0.18 -0.04 6.97 6.75 2bj4B1 HIS 377 HE1 0.04 -0.01 0.02 -0.04 7.75 7.75 2bj4B1 LEU 378 H 0.11 0.56 -0.13 -0.55 8.37 8.37 2bj4B1 LEU 378 HA -0.04 -0.08 0.38 -0.75 4.35 3.86 2bj4B1 LEU 378 HB2 0.30 0.05 0.18 -0.04 1.64 2.13 2bj4B1 LEU 378 HB3 0.20 0.24 0.11 -0.04 1.64 2.15 2bj4B1 LEU 378 HG 0.11 0.16 0.07 -0.04 1.64 1.93 2bj4B1 LEU 378 HD13 0.04 -0.01 -0.02 -0.04 0.93 0.90 2bj4B1 LEU 378 HD23 0.07 -0.01 -0.15 -0.04 0.89 0.76 2bj4B1 LEU 379 H 0.19 0.56 -0.16 -0.55 8.37 8.42 2bj4B1 LEU 379 HA 0.16 -0.01 0.39 -0.75 4.35 4.14 2bj4B1 LEU 379 HB2 0.15 0.13 0.17 -0.04 1.64 2.05 2bj4B1 LEU 379 HB3 0.13 -0.06 -0.06 -0.04 1.64 1.61 2bj4B1 LEU 379 HG 0.15 0.02 0.02 -0.04 1.64 1.79 2bj4B1 LEU 379 HD13 0.13 -0.00 -0.03 -0.04 0.93 0.98 2bj4B1 LEU 379 HD23 0.12 -0.01 -0.05 -0.04 0.89 0.91 2bj4B1 GLU 380 H 0.07 0.76 -0.03 -0.55 8.60 8.85 2bj4B1 GLU 380 HA 0.36 -0.02 0.46 -0.75 4.29 4.34 2bj4B1 GLU 380 HB2 0.06 0.13 0.14 -0.04 2.09 2.38 2bj4B1 GLU 380 HB3 0.05 0.02 0.07 -0.04 1.99 2.09 2bj4B1 GLU 380 HG2 0.17 -0.02 0.03 -0.04 2.34 2.48 2bj4B1 GLU 380 HG3 0.18 -0.04 0.09 -0.04 2.34 2.54 2bj4B1 CYS 381 H -0.07 0.54 -0.20 -0.55 8.50 8.23 2bj4B1 CYS 381 HA -0.04 0.03 0.56 -0.75 4.58 4.38 2bj4B1 CYS 381 HB2 -0.12 0.14 0.11 -0.04 2.97 3.06 2bj4B1 CYS 381 HB3 -0.06 -0.07 -0.18 -0.04 2.97 2.61 2bj4B1 ALA 382 H 0.08 0.49 -0.10 -0.55 8.40 8.31 2bj4B1 ALA 382 HA -0.03 0.08 0.58 -0.75 4.34 4.23 2bj4B1 ALA 382 HB3 0.08 0.01 -0.00 -0.04 1.41 1.46 2bj4B1 TRP 383 H 0.19 0.42 -0.16 -0.55 7.97 7.87 2bj4B1 TRP 383 HA 0.04 0.03 0.11 -0.75 4.62 4.05 2bj4B1 TRP 383 HB2 0.04 -0.05 0.04 -0.04 3.23 3.21 2bj4B1 TRP 383 HB3 0.04 0.23 0.12 -0.04 3.23 3.58 2bj4B1 TRP 383 HD1 0.02 0.19 0.16 -0.04 7.22 7.55 2bj4B1 TRP 383 HE1 0.03 0.03 0.05 -0.04 10.20 10.26 2bj4B1 TRP 383 HE3 0.03 -0.03 -0.37 -0.04 7.59 7.18 2bj4B1 TRP 383 HZ2 0.05 0.01 -0.02 -0.04 7.44 7.45 2bj4B1 TRP 383 HZ3 0.05 -0.01 -0.07 -0.04 7.13 7.05 2bj4B1 TRP 383 HH2 0.05 -0.00 -0.04 -0.04 7.19 7.15 2bj4B1 LEU 384 H -1.10 0.21 -0.14 -0.55 8.37 6.79 2bj4B1 LEU 384 HA -0.28 0.08 0.55 -0.75 4.35 3.95 2bj4B1 LEU 384 HB2 -1.97 0.04 0.07 -0.04 1.64 -0.26 2bj4B1 LEU 384 HB3 -0.74 0.04 0.08 -0.04 1.64 0.99 2bj4B1 LEU 384 HG -0.26 -0.02 -0.08 -0.04 1.64 1.24 2bj4B1 LEU 384 HD13 -0.09 -0.01 0.05 -0.04 0.93 0.84 2bj4B1 LEU 384 HD23 -0.29 0.04 0.01 -0.04 0.89 0.60 2bj4B1 GLU 385 H -0.22 0.21 -0.16 -0.55 8.60 7.89 2bj4B1 GLU 385 HA -0.08 0.03 0.47 -0.75 4.29 3.96 2bj4B1 GLU 385 HB2 -0.04 0.21 0.14 -0.04 2.09 2.36 2bj4B1 GLU 385 HB3 -0.01 -0.04 -0.03 -0.04 1.99 1.86 2bj4B1 GLU 385 HG2 -0.07 0.05 -0.12 -0.04 2.34 2.17 2bj4B1 GLU 385 HG3 -0.12 -0.00 0.07 -0.04 2.34 2.25 2bj4B1 ILE 386 H 0.00 0.55 -0.18 -0.55 8.25 8.06 2bj4B1 ILE 386 HA -0.03 0.00 0.51 -0.75 4.18 3.90 2bj4B1 ILE 386 HB 0.06 0.12 0.07 -0.04 1.89 2.10 2bj4B1 ILE 386 HG12 0.01 0.00 0.02 -0.04 1.49 1.48 2bj4B1 ILE 386 HG13 0.05 -0.05 -0.05 -0.04 1.21 1.11 2bj4B1 ILE 386 HG23 -0.30 -0.00 -0.09 -0.04 0.93 0.49 2bj4B1 ILE 386 HD13 0.25 -0.01 -0.14 -0.04 0.88 0.94 2bj4B1 LEU 387 H 0.07 0.49 -0.05 -0.55 8.37 8.32 2bj4B1 LEU 387 HA 0.04 0.06 0.48 -0.75 4.35 4.18 2bj4B1 LEU 387 HB2 0.12 0.05 0.17 -0.04 1.64 1.93 2bj4B1 LEU 387 HB3 0.12 -0.04 -0.01 -0.04 1.64 1.67 2bj4B1 LEU 387 HG 0.31 0.19 0.07 -0.04 1.64 2.18 2bj4B1 LEU 387 HD13 0.42 -0.02 -0.01 -0.04 0.93 1.28 2bj4B1 LEU 387 HD23 0.12 -0.00 -0.02 -0.04 0.89 0.95 2bj4B1 MET 388 H -0.00 0.57 -0.20 -0.55 8.47 8.29 2bj4B1 MET 388 HA -0.03 0.01 0.41 -0.75 4.52 4.16 2bj4B1 MET 388 HB2 -0.03 0.12 0.20 -0.04 2.15 2.40 2bj4B1 MET 388 HB3 -0.03 -0.07 -0.01 -0.04 2.03 1.87 2bj4B1 MET 388 HG2 -0.02 -0.06 -0.01 -0.04 2.63 2.50 2bj4B1 MET 388 HG3 -0.04 0.18 0.07 -0.04 2.56 2.73 2bj4B1 MET 388 HE3 -0.04 0.01 -0.12 -0.04 2.10 1.91 2bj4B1 ILE 389 H 0.05 0.62 -0.05 -0.55 8.25 8.32 2bj4B1 ILE 389 HA 0.19 0.01 0.48 -0.75 4.18 4.10 2bj4B1 ILE 389 HB 0.14 0.04 0.10 -0.04 1.89 2.12 2bj4B1 ILE 389 HG12 0.52 -0.03 -0.03 -0.04 1.49 1.91 2bj4B1 ILE 389 HG13 0.47 -0.03 0.03 -0.04 1.21 1.64 2bj4B1 ILE 389 HG23 0.11 0.03 -0.00 -0.04 0.93 1.02 2bj4B1 ILE 389 HD13 0.21 -0.00 -0.06 -0.04 0.88 0.98 2bj4B1 GLY 390 H 0.10 0.54 -0.18 -0.55 8.43 8.34 2bj4B1 GLY 390 HA2 0.29 -0.02 0.44 -0.51 4.01 4.21 2bj4B1 GLY 390 HA3 0.09 0.13 0.30 -0.51 4.01 4.02 2bj4B1 LEU 391 H -0.01 0.55 -0.19 -0.55 8.37 8.17 2bj4B1 LEU 391 HA -0.14 0.09 0.38 -0.75 4.35 3.92 2bj4B1 LEU 391 HB2 -0.18 0.04 0.08 -0.04 1.64 1.54 2bj4B1 LEU 391 HB3 -0.14 0.11 0.16 -0.04 1.64 1.73 2bj4B1 LEU 391 HG -0.40 -0.04 -0.34 -0.04 1.64 0.82 2bj4B1 LEU 391 HD13 -0.77 -0.01 -0.23 -0.04 0.93 -0.12 2bj4B1 LEU 391 HD23 -0.58 -0.02 -0.08 -0.04 0.89 0.16 2bj4B1 VAL 392 H 0.00 0.57 -0.15 -0.55 8.24 8.12 2bj4B1 VAL 392 HA -0.08 -0.01 0.40 -0.75 4.13 3.69 2bj4B1 VAL 392 HB 0.19 0.11 0.15 -0.04 2.12 2.53 2bj4B1 VAL 392 HG13 0.09 -0.03 -0.22 -0.04 0.97 0.76 2bj4B1 VAL 392 HG23 -0.05 0.06 0.04 -0.04 0.95 0.96 2bj4B1 TRP 393 H 0.12 0.60 -0.13 -0.55 7.97 8.02 2bj4B1 TRP 393 HA -0.24 -0.03 0.38 -0.75 4.62 3.99 2bj4B1 TRP 393 HB2 -1.31 -0.02 0.09 -0.04 3.23 1.95 2bj4B1 TRP 393 HB3 -0.71 0.17 0.14 -0.04 3.23 2.79 2bj4B1 TRP 393 HD1 -0.37 0.06 -0.12 -0.04 7.22 6.75 2bj4B1 TRP 393 HE1 -0.15 -0.01 -0.06 -0.04 10.20 9.94 2bj4B1 TRP 393 HE3 -0.41 0.01 -0.05 -0.04 7.59 7.10 2bj4B1 TRP 393 HZ2 -0.08 -0.04 0.00 -0.04 7.44 7.28 2bj4B1 TRP 393 HZ3 -0.19 0.08 -0.35 -0.04 7.13 6.63 2bj4B1 TRP 393 HH2 -0.08 -0.06 -0.11 -0.04 7.19 6.89 2bj4B1 ARG 394 H -0.07 0.52 -0.16 -0.55 8.46 8.20 2bj4B1 ARG 394 HA -0.37 0.03 0.47 -0.75 4.34 3.72 2bj4B1 ARG 394 HB2 -0.10 -0.08 0.10 -0.04 1.90 1.78 2bj4B1 ARG 394 HB3 -0.03 -0.03 0.07 -0.04 1.80 1.77 2bj4B1 ARG 394 HG2 -0.09 0.16 0.12 -0.04 1.67 1.82 2bj4B1 ARG 394 HG3 -0.15 0.04 -0.08 -0.04 1.67 1.44 2bj4B1 ARG 394 HD2 -0.10 -0.12 -0.09 -0.04 3.22 2.88 2bj4B1 ARG 394 HD3 -0.04 -0.08 -0.03 -0.04 3.22 3.02 2bj4B1 SER 395 H -0.17 0.37 -0.54 -0.55 8.46 7.57 2bj4B1 SER 395 HA -0.06 0.07 0.74 -0.75 4.49 4.49 2bj4B1 SER 395 HB2 -0.15 0.08 0.13 -0.04 3.95 3.98 2bj4B1 SER 395 HB3 -0.13 0.21 0.23 -0.04 3.93 4.19 2bj4B1 MET 396 H -0.28 0.44 -0.15 -0.55 8.47 7.93 2bj4B1 MET 396 HA -0.12 0.01 0.27 -0.75 4.52 3.93 2bj4B1 MET 396 HB2 -0.52 0.18 0.17 -0.04 2.15 1.93 2bj4B1 MET 396 HB3 -0.27 -0.05 -0.02 -0.04 2.03 1.65 2bj4B1 MET 396 HG2 -0.02 0.01 0.07 -0.04 2.63 2.65 2bj4B1 MET 396 HG3 -0.05 0.16 0.07 -0.04 2.56 2.70 2bj4B1 MET 396 HE3 -0.13 0.01 -0.12 -0.04 2.10 1.82 2bj4B1 GLU 397 H -0.25 0.17 -0.34 -0.55 8.60 7.63 2bj4B1 GLU 397 HA -0.23 0.10 0.55 -0.75 4.29 3.95 2bj4B1 GLU 397 HB2 -0.34 0.00 -0.02 -0.04 2.09 1.69 2bj4B1 GLU 397 HB3 -0.36 0.00 0.13 -0.04 1.99 1.72 2bj4B1 GLU 397 HG2 -0.22 0.00 0.01 -0.04 2.34 2.08 2bj4B1 GLU 397 HG3 -0.32 0.00 -0.05 -0.04 2.34 1.93 2bj4B1 HIS 398 H -0.06 0.61 -0.64 -0.55 8.41 7.78 2bj4B1 HIS 398 HA -0.08 0.14 0.80 -0.75 4.63 4.73 2bj4B1 HIS 398 HB2 -0.11 0.07 0.08 -0.04 3.26 3.26 2bj4B1 HIS 398 HB3 -0.07 -0.09 -0.03 -0.04 3.20 2.96 2bj4B1 HIS 398 HD2 -0.15 0.13 -0.09 -0.04 6.97 6.81 2bj4B1 HIS 398 HE1 -0.06 -0.04 -0.05 -0.04 7.75 7.55 2bj4B1 PRO 399 HA -0.03 0.03 0.41 -0.51 4.44 4.34 2bj4B1 PRO 399 HB2 -0.03 -0.03 0.05 -0.04 2.28 2.23 2bj4B1 PRO 399 HB3 -0.03 -0.00 0.08 -0.04 2.02 2.02 2bj4B1 PRO 399 HG2 -0.05 -0.01 0.04 -0.04 2.03 1.96 2bj4B1 PRO 399 HG3 -0.07 0.13 0.04 -0.04 2.03 2.09 2bj4B1 PRO 399 HD2 -0.06 0.05 0.07 -0.04 3.68 3.71 2bj4B1 PRO 399 HD3 -0.11 0.22 -0.46 -0.04 3.65 3.25 2bj4B1 GLY 400 H -0.02 0.16 0.22 -0.55 8.43 8.24 2bj4B1 GLY 400 HA2 -0.00 -0.06 0.37 -0.51 4.01 3.81 2bj4B1 GLY 400 HA3 0.00 0.08 0.50 -0.51 4.01 4.08 2bj4B1 LYS 401 H -0.01 0.56 -0.24 -0.55 8.42 8.17 2bj4B1 LYS 401 HA -0.02 0.08 0.96 -0.75 4.32 4.59 2bj4B1 LYS 401 HB2 -0.02 0.07 -0.18 -0.04 1.87 1.70 2bj4B1 LYS 401 HB3 -0.03 -0.03 -0.17 -0.04 1.79 1.52 2bj4B1 LYS 401 HG2 0.01 -0.05 -0.48 -0.04 1.46 0.90 2bj4B1 LYS 401 HG3 0.02 0.19 -0.40 -0.04 1.46 1.24 2bj4B1 LYS 401 HD2 0.01 0.02 -0.18 -0.04 1.69 1.50 2bj4B1 LYS 401 HD3 0.01 -0.07 -0.23 -0.04 1.68 1.35 2bj4B1 LYS 401 HE2 0.02 -0.05 -0.11 -0.04 2.99 2.81 2bj4B1 LYS 401 HE3 0.03 0.08 -0.11 -0.04 2.99 2.95 2bj4B1 LEU 402 H -0.08 0.71 0.28 -0.55 8.37 8.73 2bj4B1 LEU 402 HA -0.26 0.18 0.83 -0.75 4.35 4.35 2bj4B1 LEU 402 HB2 -0.21 -0.04 0.12 -0.04 1.64 1.46 2bj4B1 LEU 402 HB3 -0.78 0.02 -0.07 -0.04 1.64 0.77 2bj4B1 LEU 402 HG -0.30 -0.05 -0.33 -0.04 1.64 0.92 2bj4B1 LEU 402 HD13 -0.97 -0.01 -0.07 -0.04 0.93 -0.16 2bj4B1 LEU 402 HD23 -0.29 0.05 -0.14 -0.04 0.89 0.46 2bj4B1 LEU 403 H -0.26 0.27 -0.01 -0.55 8.37 7.82 2bj4B1 LEU 403 HA -0.18 0.06 0.72 -0.75 4.35 4.20 2bj4B1 LEU 403 HB2 -0.39 0.00 -0.03 -0.04 1.64 1.17 2bj4B1 LEU 403 HB3 -0.21 0.07 -0.10 -0.04 1.64 1.37 2bj4B1 LEU 403 HG -0.17 -0.05 -0.47 -0.04 1.64 0.91 2bj4B1 LEU 403 HD13 -0.35 -0.03 -0.11 -0.04 0.93 0.40 2bj4B1 LEU 403 HD23 -0.12 -0.00 -0.09 -0.04 0.89 0.63 2bj4B1 PHE 404 H 0.13 0.39 0.18 -0.55 8.34 8.49 2bj4B1 PHE 404 HA -0.07 0.02 0.37 -0.75 4.62 4.19 2bj4B1 PHE 404 HB2 -0.04 0.16 0.18 -0.04 3.15 3.40 2bj4B1 PHE 404 HB3 -0.02 -0.05 0.00 -0.04 3.06 2.95 2bj4B1 PHE 404 HD2 -0.05 0.07 0.01 -0.04 7.28 7.27 2bj4B1 PHE 404 HE2 -0.26 -0.02 -0.05 -0.04 7.38 7.01 2bj4B1 PHE 404 HZ -0.23 -0.03 -0.07 -0.04 7.32 6.95 2bj4B1 ALA 405 H 0.02 0.44 -0.02 -0.55 8.40 8.29 2bj4B1 ALA 405 HA -0.11 0.30 0.45 -0.75 4.34 4.23 2bj4B1 ALA 405 HB3 -0.03 -0.00 -0.02 -0.04 1.41 1.31 2bj4B1 PRO 406 HA -0.16 0.12 0.41 -0.51 4.44 4.30 2bj4B1 PRO 406 HB2 -0.50 -0.02 -0.01 -0.04 2.28 1.71 2bj4B1 PRO 406 HB3 -0.20 0.05 0.06 -0.04 2.02 1.89 2bj4B1 PRO 406 HG2 -1.06 0.06 -0.03 -0.04 2.03 0.95 2bj4B1 PRO 406 HG3 -0.32 0.08 0.00 -0.04 2.03 1.75 2bj4B1 PRO 406 HD2 -0.63 0.04 0.15 -0.04 3.68 3.20 2bj4B1 PRO 406 HD3 -0.30 0.27 0.07 -0.04 3.65 3.65 2bj4B1 ASN 407 H -0.11 0.06 -0.27 -0.55 8.53 7.65 2bj4B1 ASN 407 HA -0.02 0.24 0.82 -0.75 4.76 5.04 2bj4B1 ASN 407 HB2 -0.01 0.02 0.16 -0.04 2.88 3.01 2bj4B1 ASN 407 HB3 0.13 0.01 0.01 -0.04 2.79 2.89 2bj4B1 ASN 407 HD21 0.12 0.66 0.06 -0.04 7.03 7.84 2bj4B1 ASN 407 HD22 0.03 -0.05 0.01 -0.04 7.74 7.68 2bj4B1 LEU 408 H -0.05 0.61 -0.57 -0.55 8.37 7.82 2bj4B1 LEU 408 HA -0.01 0.13 0.52 -0.75 4.35 4.23 2bj4B1 LEU 408 HB2 0.02 0.08 -0.23 -0.04 1.64 1.47 2bj4B1 LEU 408 HB3 0.05 -0.10 0.04 -0.04 1.64 1.59 2bj4B1 LEU 408 HG 0.03 -0.02 -0.11 -0.04 1.64 1.50 2bj4B1 LEU 408 HD13 -0.01 0.02 -0.02 -0.04 0.93 0.87 2bj4B1 LEU 408 HD23 -0.02 -0.01 -0.09 -0.04 0.89 0.73 2bj4B1 LEU 409 H -0.03 0.21 -0.01 -0.55 8.37 7.99 2bj4B1 LEU 409 HA -0.06 0.17 0.88 -0.75 4.35 4.59 2bj4B1 LEU 409 HB2 -0.16 0.08 -0.00 -0.04 1.64 1.51 2bj4B1 LEU 409 HB3 -0.07 -0.04 0.13 -0.04 1.64 1.62 2bj4B1 LEU 409 HG -0.08 -0.05 -0.27 -0.04 1.64 1.20 2bj4B1 LEU 409 HD13 -0.37 0.03 -0.23 -0.04 0.93 0.31 2bj4B1 LEU 409 HD23 -0.11 0.01 -0.06 -0.04 0.89 0.69 2bj4B1 LEU 410 H 0.08 0.78 0.35 -0.55 8.37 9.03 2bj4B1 LEU 410 HA 0.07 0.15 0.95 -0.75 4.35 4.76 2bj4B1 LEU 410 HB2 0.26 0.01 0.08 -0.04 1.64 1.95 2bj4B1 LEU 410 HB3 0.25 0.02 -0.01 -0.04 1.64 1.86 2bj4B1 LEU 410 HG 0.15 0.04 -0.18 -0.04 1.64 1.60 2bj4B1 LEU 410 HD13 -0.02 0.00 -0.09 -0.04 0.93 0.78 2bj4B1 LEU 410 HD23 0.03 0.02 -0.24 -0.04 0.89 0.67 2bj4B1 ASP 411 H 0.08 0.10 0.18 -0.55 8.40 8.21 2bj4B1 ASP 411 HA 0.05 0.32 0.90 -0.75 4.63 5.16 2bj4B1 ASP 411 HB2 0.05 0.00 0.18 -0.04 2.71 2.90 2bj4B1 ASP 411 HB3 0.04 0.11 0.06 -0.04 2.70 2.87 2bj4B1 ARG 412 H 0.09 0.41 0.24 -0.55 8.46 8.65 2bj4B1 ARG 412 HA 0.31 0.08 0.36 -0.75 4.34 4.34 2bj4B1 ARG 412 HB2 0.09 0.08 0.10 -0.04 1.90 2.14 2bj4B1 ARG 412 HB3 0.07 -0.00 0.18 -0.04 1.80 2.01 2bj4B1 ARG 412 HG2 0.06 -0.01 -0.36 -0.04 1.67 1.31 2bj4B1 ARG 412 HG3 0.09 -0.03 -0.11 -0.04 1.67 1.58 2bj4B1 ARG 412 HD2 0.05 0.04 -0.01 -0.04 3.22 3.26 2bj4B1 ARG 412 HD3 0.04 0.01 -0.04 -0.04 3.22 3.18 2bj4B1 ASN 413 H 0.06 0.13 -0.13 -0.55 8.53 8.05 2bj4B1 ASN 413 HA 0.02 0.06 0.29 -0.75 4.76 4.37 2bj4B1 ASN 413 HB2 0.03 0.00 0.05 -0.04 2.88 2.92 2bj4B1 ASN 413 HB3 0.01 0.05 0.06 -0.04 2.79 2.87 2bj4B1 ASN 413 HD21 0.01 0.02 0.01 -0.04 7.03 7.03 2bj4B1 ASN 413 HD22 0.01 0.03 0.01 -0.04 7.74 7.75 2bj4B1 GLN 414 H 0.08 0.19 -0.41 -0.55 8.47 7.79 2bj4B1 GLN 414 HA -0.00 0.09 0.63 -0.75 4.36 4.32 2bj4B1 GLN 414 HB2 0.14 0.12 0.10 -0.04 2.15 2.47 2bj4B1 GLN 414 HB3 0.06 0.01 0.06 -0.04 2.02 2.10 2bj4B1 GLN 414 HG2 0.02 0.04 0.04 -0.04 2.40 2.46 2bj4B1 GLN 414 HG3 0.04 -0.09 -0.00 -0.04 2.39 2.30 2bj4B1 GLN 414 HE21 0.02 0.07 0.03 -0.04 6.97 7.04 2bj4B1 GLN 414 HE22 0.02 0.01 0.02 -0.04 7.69 7.69 2bj4B1 GLY 415 H -0.01 0.56 -0.21 -0.55 8.43 8.23 2bj4B1 GLY 415 HA2 -1.05 0.03 0.43 -0.51 4.01 2.91 2bj4B1 GLY 415 HA3 -0.77 -0.02 0.24 -0.51 4.01 2.95 2bj4B1 LYS 416 H -0.10 0.27 -0.45 -0.55 8.42 7.58 2bj4B1 LYS 416 HA -0.10 -0.02 0.22 -0.75 4.32 3.67 2bj4B1 LYS 416 HB2 -0.04 0.20 0.14 -0.04 1.87 2.13 2bj4B1 LYS 416 HB3 -0.04 -0.05 0.09 -0.04 1.79 1.75 2bj4B1 LYS 416 HG2 -0.03 -0.09 -0.03 -0.04 1.46 1.27 2bj4B1 LYS 416 HG3 -0.04 -0.00 0.02 -0.04 1.46 1.40 2bj4B1 LYS 416 HD2 -0.01 0.06 0.07 -0.04 1.69 1.77 2bj4B1 LYS 416 HD3 -0.01 -0.02 0.02 -0.04 1.68 1.64 2bj4B1 LYS 416 HE2 -0.00 -0.03 -0.04 -0.04 2.99 2.88 2bj4B1 LYS 416 HE3 0.01 -0.06 -0.03 -0.04 2.99 2.87 2bj4B1 VAL 418 HA -0.01 -0.10 0.40 -0.75 4.13 3.66 2bj4B1 VAL 418 HB -0.12 -0.00 0.13 -0.04 2.12 2.09 2bj4B1 VAL 418 HG13 0.12 0.04 -0.08 -0.04 0.97 1.01 2bj4B1 VAL 418 HG23 -0.05 -0.01 0.07 -0.04 0.95 0.92 2bj4B1 GLU 419 H 0.01 0.08 0.15 -0.55 8.60 8.30 2bj4B1 GLU 419 HA 0.00 0.00 0.47 -0.75 4.29 4.02 2bj4B1 GLU 419 HB2 0.01 0.03 0.16 -0.04 2.09 2.24 2bj4B1 GLU 419 HB3 0.02 0.01 0.17 -0.04 1.99 2.15 2bj4B1 GLY 420 H 0.02 0.09 0.19 -0.55 8.43 8.18 2bj4B1 GLY 420 HA2 0.05 -0.04 0.37 -0.51 4.01 3.89 2bj4B1 GLY 420 HA3 0.19 0.20 0.54 -0.51 4.01 4.43 2bj4B1 MET 421 H -0.08 0.71 -0.34 -0.55 8.47 8.22 2bj4B1 MET 421 HA -0.28 0.07 0.48 -0.75 4.52 4.04 2bj4B1 MET 421 HB2 -0.27 -0.01 0.01 -0.04 2.15 1.84 2bj4B1 MET 421 HB3 -0.32 0.47 0.17 -0.04 2.03 2.31 2bj4B1 MET 421 HG2 -0.71 -0.09 -0.01 -0.04 2.63 1.78 2bj4B1 MET 421 HG3 -0.18 -0.08 0.08 -0.04 2.56 2.34 2bj4B1 MET 421 HE3 -0.35 0.06 0.04 -0.04 2.10 1.80 2bj4B1 VAL 422 H -0.11 0.13 -0.17 -0.55 8.24 7.54 2bj4B1 VAL 422 HA -0.17 0.08 0.21 -0.75 4.13 3.50 2bj4B1 VAL 422 HB -0.10 0.11 -0.23 -0.04 2.12 1.86 2bj4B1 VAL 422 HG13 -0.02 -0.00 -0.11 -0.04 0.97 0.80 2bj4B1 VAL 422 HG23 0.00 0.02 -0.08 -0.04 0.95 0.85 2bj4B1 GLU 423 H -0.01 0.12 -0.25 -0.55 8.60 7.91 2bj4B1 GLU 423 HA 0.04 0.04 0.41 -0.75 4.29 4.02 2bj4B1 GLU 423 HB2 0.01 0.18 0.03 -0.04 2.09 2.28 2bj4B1 GLU 423 HB3 0.04 0.03 -0.04 -0.04 1.99 1.98 2bj4B1 GLU 423 HG2 0.03 0.06 0.02 -0.04 2.34 2.40 2bj4B1 GLU 423 HG3 0.03 0.00 0.02 -0.04 2.34 2.36 2bj4B1 ILE 424 H 0.01 0.26 -0.37 -0.55 8.25 7.60 2bj4B1 ILE 424 HA 0.05 0.04 0.46 -0.75 4.18 3.97 2bj4B1 ILE 424 HB 0.05 0.18 0.14 -0.04 1.89 2.22 2bj4B1 ILE 424 HG12 -0.02 -0.02 -0.05 -0.04 1.49 1.36 2bj4B1 ILE 424 HG13 -0.02 -0.03 0.01 -0.04 1.21 1.13 2bj4B1 ILE 424 HG23 0.07 -0.01 -0.09 -0.04 0.93 0.86 2bj4B1 ILE 424 HD13 -0.12 0.01 -0.07 -0.04 0.88 0.66 2bj4B1 PHE 425 H 0.28 0.53 -0.00 -0.55 8.34 8.60 2bj4B1 PHE 425 HA 0.04 0.02 0.45 -0.75 4.62 4.38 2bj4B1 PHE 425 HB2 0.02 0.06 0.20 -0.04 3.15 3.39 2bj4B1 PHE 425 HB3 0.03 -0.06 -0.03 -0.04 3.06 2.97 2bj4B1 PHE 425 HD2 0.06 -0.04 -0.05 -0.04 7.28 7.21 2bj4B1 PHE 425 HE2 0.10 -0.00 -0.13 -0.04 7.38 7.30 2bj4B1 PHE 425 HZ -0.11 -0.00 -0.10 -0.04 7.32 7.06 2bj4B1 ASP 426 H 0.15 0.69 -0.18 -0.55 8.40 8.51 2bj4B1 ASP 426 HA 0.08 -0.02 0.37 -0.75 4.63 4.29 2bj4B1 ASP 426 HB2 0.07 0.15 0.18 -0.04 2.71 3.07 2bj4B1 ASP 426 HB3 0.05 -0.04 0.00 -0.04 2.70 2.67 2bj4B1 MET 427 H 0.09 0.48 -0.17 -0.55 8.47 8.33 2bj4B1 MET 427 HA 0.14 -0.00 0.39 -0.75 4.52 4.30 2bj4B1 MET 427 HB2 0.06 0.11 0.15 -0.04 2.15 2.44 2bj4B1 MET 427 HB3 0.13 -0.04 0.03 -0.04 2.03 2.10 2bj4B1 MET 427 HG2 0.21 -0.05 0.02 -0.04 2.63 2.76 2bj4B1 MET 427 HG3 0.11 0.20 0.09 -0.04 2.56 2.92 2bj4B1 MET 427 HE3 0.01 0.01 -0.08 -0.04 2.10 1.99 2bj4B1 LEU 428 H 0.05 0.54 -0.18 -0.55 8.37 8.23 2bj4B1 LEU 428 HA -0.02 0.01 0.41 -0.75 4.35 4.00 2bj4B1 LEU 428 HB2 -0.09 0.11 0.14 -0.04 1.64 1.75 2bj4B1 LEU 428 HB3 -0.13 -0.02 -0.01 -0.04 1.64 1.43 2bj4B1 LEU 428 HG -0.01 0.06 0.02 -0.04 1.64 1.67 2bj4B1 LEU 428 HD13 -0.05 -0.02 -0.10 -0.04 0.93 0.73 2bj4B1 LEU 428 HD23 -0.07 -0.01 -0.01 -0.04 0.89 0.76 2bj4B1 LEU 429 H -0.00 0.61 -0.16 -0.55 8.37 8.28 2bj4B1 LEU 429 HA -0.06 0.05 0.41 -0.75 4.35 3.99 2bj4B1 LEU 429 HB2 0.01 0.13 0.16 -0.04 1.64 1.90 2bj4B1 LEU 429 HB3 -0.02 -0.09 0.04 -0.04 1.64 1.53 2bj4B1 LEU 429 HG -0.03 0.22 -0.03 -0.04 1.64 1.75 2bj4B1 LEU 429 HD13 0.04 -0.04 -0.10 -0.04 0.93 0.79 2bj4B1 LEU 429 HD23 -0.07 -0.05 -0.23 -0.04 0.89 0.50 2bj4B1 ALA 430 H 0.00 0.57 -0.13 -0.55 8.40 8.30 2bj4B1 ALA 430 HA -0.06 -0.00 0.47 -0.75 4.34 4.00 2bj4B1 ALA 430 HB3 -0.06 0.03 0.09 -0.04 1.41 1.44 2bj4B1 THR 431 H -0.03 0.43 -0.31 -0.55 8.28 7.81 2bj4B1 THR 431 HA -0.26 0.00 0.59 -0.75 4.39 3.97 2bj4B1 THR 431 HB -0.13 0.20 0.16 -0.04 4.32 4.51 2bj4B1 THR 431 HG23 -0.46 -0.03 -0.02 -0.04 1.22 0.67 2bj4B1 SER 432 H -0.11 0.58 0.01 -0.55 8.46 8.39 2bj4B1 SER 432 HA -0.03 0.03 0.41 -0.75 4.49 4.15 2bj4B1 SER 432 HB2 -0.07 0.08 0.23 -0.04 3.95 4.15 2bj4B1 SER 432 HB3 -0.06 -0.02 -0.11 -0.04 3.93 3.71 2bj4B1 SER 433 H -0.07 0.54 -0.17 -0.55 8.46 8.21 2bj4B1 SER 433 HA -0.03 0.04 0.50 -0.75 4.49 4.25 2bj4B1 SER 433 HB2 -0.04 0.02 0.12 -0.04 3.95 4.00 2bj4B1 SER 433 HB3 -0.05 0.10 0.15 -0.04 3.93 4.08 2bj4B1 ARG 434 H -0.11 0.48 -0.19 -0.55 8.46 8.10 2bj4B1 ARG 434 HA -0.02 -0.00 0.48 -0.75 4.34 4.04 2bj4B1 ARG 434 HB2 -0.12 0.08 0.19 -0.04 1.90 2.01 2bj4B1 ARG 434 HB3 -0.21 0.07 0.22 -0.04 1.80 1.84 2bj4B1 ARG 434 HG2 -0.06 -0.03 0.02 -0.04 1.67 1.56 2bj4B1 ARG 434 HG3 0.04 -0.01 -0.12 -0.04 1.67 1.54 2bj4B1 ARG 434 HD2 0.00 -0.02 0.07 -0.04 3.22 3.23 2bj4B1 ARG 434 HD3 -0.04 -0.01 0.02 -0.04 3.22 3.15 2bj4B1 PHE 435 H -0.06 0.73 -0.03 -0.55 8.34 8.42 2bj4B1 PHE 435 HA 0.05 -0.03 0.41 -0.75 4.62 4.30 2bj4B1 PHE 435 HB2 0.02 0.16 0.11 -0.04 3.15 3.40 2bj4B1 PHE 435 HB3 0.08 -0.05 -0.03 -0.04 3.06 3.02 2bj4B1 PHE 435 HD2 0.09 -0.00 -0.10 -0.04 7.28 7.23 2bj4B1 PHE 435 HE2 0.12 0.00 -0.03 -0.04 7.38 7.43 2bj4B1 PHE 435 HZ 0.12 -0.02 -0.04 -0.04 7.32 7.34 2bj4B1 ARG 436 H 0.09 0.51 -0.21 -0.55 8.46 8.30 2bj4B1 ARG 436 HA 0.02 0.04 0.63 -0.75 4.34 4.27 2bj4B1 ARG 436 HB2 -0.00 0.10 0.24 -0.04 1.90 2.20 2bj4B1 ARG 436 HB3 -0.01 -0.05 -0.01 -0.04 1.80 1.68 2bj4B1 ARG 436 HG2 -0.06 -0.06 0.08 -0.04 1.67 1.58 2bj4B1 ARG 436 HG3 -0.05 0.05 0.10 -0.04 1.67 1.73 2bj4B1 ARG 436 HD2 -0.05 -0.10 0.03 -0.04 3.22 3.07 2bj4B1 ARG 436 HD3 -0.08 0.00 0.06 -0.04 3.22 3.16 2bj4B1 MET 437 H 0.03 0.55 -0.07 -0.55 8.47 8.43 2bj4B1 MET 437 HA 0.01 0.03 0.46 -0.75 4.52 4.26 2bj4B1 MET 437 HB2 0.01 0.19 0.22 -0.04 2.15 2.52 2bj4B1 MET 437 HB3 0.02 -0.04 -0.01 -0.04 2.03 1.95 2bj4B1 MET 437 HG2 0.00 -0.04 0.08 -0.04 2.63 2.64 2bj4B1 MET 437 HG3 -0.00 -0.01 0.05 -0.04 2.56 2.55 2bj4B1 MET 437 HE3 -0.02 0.01 -0.06 -0.04 2.10 2.00 2bj4B1 MET 438 H 0.09 0.35 -0.31 -0.55 8.47 8.05 2bj4B1 MET 438 HA 0.04 0.09 0.72 -0.75 4.52 4.62 2bj4B1 MET 438 HB2 0.14 0.03 0.04 -0.04 2.15 2.32 2bj4B1 MET 438 HB3 0.08 -0.08 -0.01 -0.04 2.03 1.98 2bj4B1 MET 438 HG2 0.06 -0.04 -0.03 -0.04 2.63 2.58 2bj4B1 MET 438 HG3 0.09 0.16 -0.02 -0.04 2.56 2.75 2bj4B1 MET 438 HE3 0.07 -0.02 -0.05 -0.04 2.10 2.05 2bj4B1 ASN 439 H 0.04 0.38 -0.45 -0.55 8.53 7.95 2bj4B1 ASN 439 HA 0.02 0.06 0.33 -0.75 4.76 4.41 2bj4B1 ASN 439 HB2 0.02 0.00 -0.02 -0.04 2.88 2.84 2bj4B1 ASN 439 HB3 0.02 0.00 0.17 -0.04 2.79 2.94 2bj4B1 ASN 439 HD21 -0.01 -0.06 0.03 -0.04 7.03 6.95 2bj4B1 ASN 439 HD22 -0.00 0.01 0.09 -0.04 7.74 7.79 2bj4B1 LEU 440 H 0.08 0.53 -0.03 -0.55 8.37 8.41 2bj4B1 LEU 440 HA 0.03 -0.03 0.39 -0.75 4.35 3.98 2bj4B1 LEU 440 HB2 -0.08 -0.00 0.10 -0.04 1.64 1.61 2bj4B1 LEU 440 HB3 0.04 0.01 0.05 -0.04 1.64 1.70 2bj4B1 LEU 440 HG -0.03 0.07 -0.22 -0.04 1.64 1.42 2bj4B1 LEU 440 HD13 -0.17 -0.02 -0.05 -0.04 0.93 0.65 2bj4B1 LEU 440 HD23 -0.91 -0.01 -0.07 -0.04 0.89 -0.14 2bj4B1 GLN 441 H 0.03 0.06 0.22 -0.55 8.47 8.24 2bj4B1 GLN 441 HA 0.23 0.26 0.83 -0.75 4.36 4.93 2bj4B1 GLN 441 HB2 0.01 -0.12 0.11 -0.04 2.15 2.11 2bj4B1 GLN 441 HB3 0.05 -0.08 0.13 -0.04 2.02 2.07 2bj4B1 GLN 441 HG2 0.04 0.18 0.08 -0.04 2.40 2.65 2bj4B1 GLN 441 HG3 0.02 -0.01 0.05 -0.04 2.39 2.41 2bj4B1 GLN 441 HE21 0.04 -0.07 -0.06 -0.04 6.97 6.84 2bj4B1 GLN 441 HE22 0.05 0.64 -0.08 -0.04 7.69 8.26 2bj4B1 GLY 442 H 0.17 0.23 0.15 -0.55 8.43 8.44 2bj4B1 GLY 442 HA2 -1.15 0.12 0.35 -0.51 4.01 2.81 2bj4B1 GLY 442 HA3 -0.14 0.12 0.34 -0.51 4.01 3.82 2bj4B1 GLU 443 H -0.05 0.12 -0.09 -0.55 8.60 8.03 2bj4B1 GLU 443 HA -0.09 0.12 0.42 -0.75 4.29 3.99 2bj4B1 GLU 443 HB2 -0.03 -0.00 0.03 -0.04 2.09 2.04 2bj4B1 GLU 443 HB3 -0.03 0.03 0.04 -0.04 1.99 1.99 2bj4B1 GLU 443 HG2 -0.01 0.04 0.01 -0.04 2.34 2.34 2bj4B1 GLU 443 HG3 -0.02 0.04 0.01 -0.04 2.34 2.33 2bj4B1 GLU 444 H -0.08 0.13 -0.38 -0.55 8.60 7.72 2bj4B1 GLU 444 HA -0.07 0.05 0.51 -0.75 4.29 4.04 2bj4B1 GLU 444 HB2 -0.07 0.14 0.15 -0.04 2.09 2.26 2bj4B1 GLU 444 HB3 -0.06 0.01 -0.01 -0.04 1.99 1.90 2bj4B1 GLU 444 HG2 -0.02 0.03 0.03 -0.04 2.34 2.33 2bj4B1 GLU 444 HG3 -0.03 -0.09 0.01 -0.04 2.34 2.19 2bj4B1 PHE 445 H -0.19 0.49 -0.02 -0.55 8.34 8.06 2bj4B1 PHE 445 HA -0.29 0.00 0.49 -0.75 4.62 4.07 2bj4B1 PHE 445 HB2 -0.60 -0.01 0.03 -0.04 3.15 2.53 2bj4B1 PHE 445 HB3 -1.09 0.08 0.14 -0.04 3.06 2.15 2bj4B1 PHE 445 HD2 -0.61 0.00 -0.03 -0.04 7.28 6.60 2bj4B1 PHE 445 HE2 -0.26 -0.01 -0.26 -0.04 7.38 6.82 2bj4B1 PHE 445 HZ -0.19 0.03 -0.05 -0.04 7.32 7.07 2bj4B1 VAL 446 H -0.32 0.52 -0.20 -0.55 8.24 7.69 2bj4B1 VAL 446 HA -0.70 0.04 0.31 -0.75 4.13 3.03 2bj4B1 VAL 446 HB -0.17 0.03 0.12 -0.04 2.12 2.05 2bj4B1 VAL 446 HG13 -0.08 0.00 -0.19 -0.04 0.97 0.67 2bj4B1 VAL 446 HG23 -0.22 0.03 -0.03 -0.04 0.95 0.69 2bj4B1 CYS 447 H -0.15 0.45 -0.15 -0.55 8.50 8.11 2bj4B1 CYS 447 HA -0.06 0.04 0.48 -0.75 4.58 4.30 2bj4B1 CYS 447 HB2 -0.05 0.09 0.15 -0.04 2.97 3.11 2bj4B1 CYS 447 HB3 -0.03 -0.05 0.01 -0.04 2.97 2.86 2bj4B1 LEU 448 H -0.12 0.58 -0.15 -0.55 8.37 8.13 2bj4B1 LEU 448 HA -0.01 -0.03 0.43 -0.75 4.35 3.99 2bj4B1 LEU 448 HB2 -0.07 0.15 0.16 -0.04 1.64 1.84 2bj4B1 LEU 448 HB3 0.04 -0.07 0.00 -0.04 1.64 1.57 2bj4B1 LEU 448 HG -0.03 0.20 0.05 -0.04 1.64 1.82 2bj4B1 LEU 448 HD13 0.04 -0.02 -0.04 -0.04 0.93 0.87 2bj4B1 LEU 448 HD23 0.04 -0.03 -0.07 -0.04 0.89 0.79 2bj4B1 LYS 449 H -0.26 0.56 -0.19 -0.55 8.42 7.98 2bj4B1 LYS 449 HA -0.05 -0.02 0.40 -0.75 4.32 3.89 2bj4B1 LYS 449 HB2 -0.30 0.19 0.13 -0.04 1.87 1.84 2bj4B1 LYS 449 HB3 -0.12 -0.01 -0.08 -0.04 1.79 1.53 2bj4B1 LYS 449 HG2 -0.25 -0.09 0.02 -0.04 1.46 1.10 2bj4B1 LYS 449 HG3 -0.87 0.08 -0.04 -0.04 1.46 0.59 2bj4B1 LYS 449 HD2 -0.81 -0.03 -0.02 -0.04 1.69 0.80 2bj4B1 LYS 449 HD3 -0.35 -0.01 -0.02 -0.04 1.68 1.26 2bj4B1 LYS 449 HE2 -1.01 -0.03 -0.08 -0.04 2.99 1.83 2bj4B1 LYS 449 HE3 -0.60 0.04 -0.03 -0.04 2.99 2.36 2bj4B1 SER 450 H 0.04 0.44 -0.19 -0.55 8.46 8.20 2bj4B1 SER 450 HA 0.11 0.03 0.46 -0.75 4.49 4.34 2bj4B1 SER 450 HB2 0.00 0.09 0.14 -0.04 3.95 4.14 2bj4B1 SER 450 HB3 -0.03 -0.05 -0.01 -0.04 3.93 3.80 2bj4B1 ILE 451 H 0.02 0.57 -0.16 -0.55 8.25 8.13 2bj4B1 ILE 451 HA 0.02 -0.00 0.47 -0.75 4.18 3.91 2bj4B1 ILE 451 HB 0.02 0.13 0.19 -0.04 1.89 2.20 2bj4B1 ILE 451 HG12 0.02 -0.05 0.02 -0.04 1.49 1.45 2bj4B1 ILE 451 HG13 0.01 0.07 0.02 -0.04 1.21 1.27 2bj4B1 ILE 451 HG23 0.05 -0.02 -0.11 -0.04 0.93 0.80 2bj4B1 ILE 451 HD13 0.02 -0.02 -0.13 -0.04 0.88 0.70 2bj4B1 ILE 452 H 0.05 0.67 -0.09 -0.55 8.25 8.32 2bj4B1 ILE 452 HA 0.05 -0.05 0.40 -0.75 4.18 3.83 2bj4B1 ILE 452 HB 0.06 0.19 0.17 -0.04 1.89 2.27 2bj4B1 ILE 452 HG12 0.05 -0.08 0.03 -0.04 1.49 1.45 2bj4B1 ILE 452 HG13 0.05 0.18 0.08 -0.04 1.21 1.48 2bj4B1 ILE 452 HG23 0.04 -0.03 -0.15 -0.04 0.93 0.75 2bj4B1 ILE 452 HD13 0.05 -0.03 -0.11 -0.04 0.88 0.76 2bj4B1 LEU 453 H 0.12 0.56 -0.15 -0.55 8.37 8.36 2bj4B1 LEU 453 HA 0.10 -0.01 0.41 -0.75 4.35 4.09 2bj4B1 LEU 453 HB2 0.21 0.02 0.11 -0.04 1.64 1.93 2bj4B1 LEU 453 HB3 -0.01 0.15 0.16 -0.04 1.64 1.91 2bj4B1 LEU 453 HG -0.03 -0.02 -0.25 -0.04 1.64 1.29 2bj4B1 LEU 453 HD13 -0.09 -0.01 -0.05 -0.04 0.93 0.73 2bj4B1 LEU 453 HD23 -0.99 0.00 0.01 -0.04 0.89 -0.12 2bj4B1 LEU 454 H 0.04 0.54 -0.16 -0.55 8.37 8.24 2bj4B1 LEU 454 HA 0.07 0.06 0.51 -0.75 4.35 4.24 2bj4B1 LEU 454 HB2 0.00 0.06 0.09 -0.04 1.64 1.75 2bj4B1 LEU 454 HB3 -0.03 -0.08 0.05 -0.04 1.64 1.54 2bj4B1 LEU 454 HG 0.01 0.11 0.02 -0.04 1.64 1.74 2bj4B1 LEU 454 HD13 -0.03 -0.01 -0.10 -0.04 0.93 0.76 2bj4B1 LEU 454 HD23 0.12 -0.02 -0.07 -0.04 0.89 0.88 2bj4B1 ASN 455 H 0.02 0.47 -0.19 -0.55 8.53 8.29 2bj4B1 ASN 455 HA -0.09 0.07 0.57 -0.75 4.76 4.56 2bj4B1 ASN 455 HB2 0.05 -0.00 0.04 -0.04 2.88 2.93 2bj4B1 ASN 455 HB3 0.05 0.04 0.06 -0.04 2.79 2.91 2bj4B1 ASN 455 HD21 0.24 -0.04 -0.10 -0.04 7.03 7.09 2bj4B1 ASN 455 HD22 0.12 0.02 -0.14 -0.04 7.74 7.70 2bj4B1 SER 456 H 0.03 0.58 0.04 -0.55 8.46 8.56 2bj4B1 SER 456 HA 0.07 -0.01 0.13 -0.75 4.49 3.92 2bj4B1 SER 456 HB2 0.02 0.13 0.07 -0.04 3.95 4.13 2bj4B1 SER 456 HB3 0.01 0.01 -0.09 -0.04 3.93 3.82 2bj4B1 GLY 457 H -0.01 0.22 -0.22 -0.55 8.43 7.88 2bj4B1 GLY 457 HA2 0.05 0.13 0.75 -0.51 4.01 4.43 2bj4B1 GLY 457 HA3 -0.09 0.07 0.23 -0.51 4.01 3.72 2bj4B1 VAL 458 H -0.15 0.48 -0.25 -0.55 8.24 7.76 2bj4B1 VAL 458 HA -0.07 0.05 0.29 -0.75 4.13 3.64 2bj4B1 VAL 458 HB -0.26 0.25 0.17 -0.04 2.12 2.24 2bj4B1 VAL 458 HG13 -1.02 0.07 0.02 -0.04 0.97 -0.00 2bj4B1 VAL 458 HG23 -0.34 -0.03 0.03 -0.04 0.95 0.57 2bj4B1 TYR 459 H -0.19 0.17 -0.18 -0.55 8.29 7.54 2bj4B1 TYR 459 HA 0.06 0.12 0.53 -0.75 4.56 4.52 2bj4B1 TYR 459 HB2 0.06 0.03 -0.01 -0.04 3.06 3.10 2bj4B1 TYR 459 HB3 0.05 -0.01 0.06 -0.04 2.98 3.04 2bj4B1 TYR 459 HD2 0.07 0.04 -0.03 -0.04 7.15 7.19 2bj4B1 TYR 459 HE2 0.10 -0.00 -0.03 -0.04 6.85 6.87 2bj4B1 THR 460 H 0.18 0.10 -0.37 -0.55 8.28 7.64 2bj4B1 THR 460 HA 0.11 0.12 0.52 -0.75 4.39 4.40 2bj4B1 THR 460 HB 0.17 -0.02 0.05 -0.04 4.32 4.48 2bj4B1 THR 460 HG23 0.13 -0.00 -0.03 -0.04 1.22 1.28 2bj4B1 THR 465 HA -0.01 -0.05 0.26 -0.75 4.39 3.84 2bj4B1 LEU 466 H -0.01 0.15 0.11 -0.55 8.37 8.08 2bj4B1 LEU 466 HA -0.00 0.09 0.30 -0.75 4.35 3.99 2bj4B1 LYS 467 H -0.02 0.13 -0.01 -0.55 8.42 7.97 2bj4B1 LYS 467 HA -0.02 0.06 0.39 -0.75 4.32 3.99 2bj4B1 SER 468 H -0.02 0.15 -0.30 -0.55 8.46 7.74 2bj4B1 SER 468 HA -0.03 0.02 0.51 -0.75 4.49 4.24 2bj4B1 SER 468 HB2 -0.03 -0.10 0.08 -0.04 3.95 3.86 2bj4B1 SER 468 HB3 -0.01 0.24 0.14 -0.04 3.93 4.26 2bj4B1 LEU 469 H -0.00 0.54 -0.03 -0.55 8.37 8.32 2bj4B1 LEU 469 HA 0.02 0.04 0.41 -0.75 4.35 4.07 2bj4B1 LEU 469 HB2 0.01 0.09 0.13 -0.04 1.64 1.83 2bj4B1 LEU 469 HB3 0.02 -0.05 0.04 -0.04 1.64 1.62 2bj4B1 LEU 469 HG 0.01 0.23 -0.03 -0.04 1.64 1.80 2bj4B1 LEU 469 HD13 0.01 -0.02 -0.04 -0.04 0.93 0.84 2bj4B1 LEU 469 HD23 0.02 -0.01 -0.01 -0.04 0.89 0.85 2bj4B1 GLU 470 H 0.00 0.60 0.03 -0.55 8.60 8.68 2bj4B1 GLU 470 HA 0.02 0.01 0.45 -0.75 4.29 4.02 2bj4B1 GLU 470 HB2 -0.01 0.08 0.19 -0.04 2.09 2.30 2bj4B1 GLU 470 HB3 -0.01 -0.01 -0.00 -0.04 1.99 1.92 2bj4B1 GLU 470 HG2 -0.00 0.12 -0.01 -0.04 2.34 2.41 2bj4B1 GLU 470 HG3 -0.01 -0.09 -0.10 -0.04 2.34 2.09 2bj4B1 GLU 471 H -0.01 0.57 -0.22 -0.55 8.60 8.39 2bj4B1 GLU 471 HA 0.01 0.03 0.57 -0.75 4.29 4.14 2bj4B1 GLU 471 HB2 -0.03 0.13 0.20 -0.04 2.09 2.36 2bj4B1 GLU 471 HB3 -0.03 -0.05 0.08 -0.04 1.99 1.95 2bj4B1 GLU 471 HG2 -0.04 -0.05 0.04 -0.04 2.34 2.25 2bj4B1 GLU 471 HG3 -0.04 0.07 0.08 -0.04 2.34 2.42 2bj4B1 LYS 472 H -0.01 0.56 0.01 -0.55 8.42 8.43 2bj4B1 LYS 472 HA -0.13 0.03 0.47 -0.75 4.32 3.94 2bj4B1 ASP 473 H 0.04 0.73 -0.13 -0.55 8.40 8.49 2bj4B1 ASP 473 HA 0.13 -0.00 0.47 -0.75 4.63 4.47 2bj4B1 ASP 473 HB2 0.06 -0.03 0.08 -0.04 2.71 2.78 2bj4B1 ASP 473 HB3 0.05 0.15 0.21 -0.04 2.70 3.06 2bj4B1 HIS 474 H 0.11 0.52 -0.11 -0.55 8.41 8.37 2bj4B1 HIS 474 HA -0.01 -0.03 0.47 -0.75 4.63 4.31 2bj4B1 HIS 474 HB2 -0.03 0.00 0.15 -0.04 3.26 3.34 2bj4B1 HIS 474 HB3 -0.05 0.15 0.21 -0.04 3.20 3.47 2bj4B1 HIS 474 HD2 -0.07 0.05 -0.14 -0.04 6.97 6.78 2bj4B1 HIS 474 HE1 -0.02 -0.12 0.02 -0.04 7.75 7.58 2bj4B1 ILE 475 H -0.04 0.59 -0.09 -0.55 8.25 8.16 2bj4B1 ILE 475 HA -0.19 0.00 0.41 -0.75 4.18 3.65 2bj4B1 ILE 475 HB -0.29 0.12 0.20 -0.04 1.89 1.88 2bj4B1 ILE 475 HG12 -0.06 -0.03 0.04 -0.04 1.49 1.39 2bj4B1 ILE 475 HG13 -0.04 0.12 0.09 -0.04 1.21 1.33 2bj4B1 ILE 475 HG23 -0.19 -0.01 -0.06 -0.04 0.93 0.63 2bj4B1 ILE 475 HD13 -0.10 -0.01 -0.02 -0.04 0.88 0.71 2bj4B1 HIS 476 H -0.13 0.54 -0.19 -0.55 8.41 8.08 2bj4B1 HIS 476 HA -0.03 0.00 0.35 -0.75 4.63 4.20 2bj4B1 HIS 476 HB2 -0.01 0.13 0.18 -0.04 3.26 3.53 2bj4B1 HIS 476 HB3 0.00 -0.08 0.04 -0.04 3.20 3.11 2bj4B1 HIS 476 HD2 0.02 -0.04 -0.12 -0.04 6.97 6.78 2bj4B1 HIS 476 HE1 -0.00 -0.01 -0.03 -0.04 7.75 7.66 2bj4B1 ARG 477 H 0.00 0.52 -0.15 -0.55 8.46 8.28 2bj4B1 ARG 477 HA 0.01 -0.01 0.50 -0.75 4.34 4.08 2bj4B1 ARG 477 HB2 -0.08 0.16 0.19 -0.04 1.90 2.13 2bj4B1 ARG 477 HB3 -0.03 -0.07 0.03 -0.04 1.80 1.69 2bj4B1 ARG 477 HG2 0.02 -0.06 0.04 -0.04 1.67 1.62 2bj4B1 ARG 477 HG3 0.03 0.20 0.08 -0.04 1.67 1.94 2bj4B1 ARG 477 HD2 0.06 0.01 -0.08 -0.04 3.22 3.17 2bj4B1 ARG 477 HD3 0.03 -0.04 -0.00 -0.04 3.22 3.17 2bj4B1 VAL 478 H -0.19 0.55 -0.12 -0.55 8.24 7.93 2bj4B1 VAL 478 HA -0.09 0.01 0.44 -0.75 4.13 3.74 2bj4B1 VAL 478 HB -0.16 0.13 0.14 -0.04 2.12 2.19 2bj4B1 VAL 478 HG13 -0.07 0.00 -0.06 -0.04 0.97 0.80 2bj4B1 VAL 478 HG23 -0.37 0.02 0.02 -0.04 0.95 0.58 2bj4B1 LEU 479 H -0.04 0.66 -0.05 -0.55 8.37 8.39 2bj4B1 LEU 479 HA -0.00 -0.00 0.43 -0.75 4.35 4.03 2bj4B1 LEU 479 HB2 0.07 0.13 0.18 -0.04 1.64 1.98 2bj4B1 LEU 479 HB3 0.06 -0.07 -0.00 -0.04 1.64 1.58 2bj4B1 LEU 479 HG -0.02 0.09 0.00 -0.04 1.64 1.67 2bj4B1 LEU 479 HD13 0.04 -0.01 -0.18 -0.04 0.93 0.74 2bj4B1 LEU 479 HD23 0.03 -0.01 0.02 -0.04 0.89 0.88 2bj4B1 ASP 480 H 0.01 0.56 -0.20 -0.55 8.40 8.23 2bj4B1 ASP 480 HA 0.02 -0.03 0.41 -0.75 4.63 4.28 2bj4B1 ASP 480 HB2 0.00 0.17 0.18 -0.04 2.71 3.03 2bj4B1 ASP 480 HB3 0.01 -0.09 0.01 -0.04 2.70 2.59 2bj4B1 LYS 481 H -0.02 0.54 -0.15 -0.55 8.42 8.23 2bj4B1 LYS 481 HA -0.01 -0.03 0.52 -0.75 4.32 4.04 2bj4B1 LYS 481 HB2 -0.03 0.12 0.20 -0.04 1.87 2.13 2bj4B1 LYS 481 HB3 -0.02 -0.02 -0.04 -0.04 1.79 1.66 2bj4B1 LYS 481 HG2 -0.02 -0.06 0.06 -0.04 1.46 1.41 2bj4B1 LYS 481 HG3 -0.02 -0.02 0.03 -0.04 1.46 1.41 2bj4B1 LYS 481 HD2 -0.02 0.04 -0.03 -0.04 1.69 1.64 2bj4B1 LYS 481 HD3 -0.02 -0.19 0.05 -0.04 1.68 1.48 2bj4B1 LYS 481 HE2 -0.02 -0.09 0.05 -0.04 2.99 2.89 2bj4B1 LYS 481 HE3 -0.02 0.15 -0.05 -0.04 2.99 3.03 2bj4B1 ILE 482 H -0.01 0.55 -0.16 -0.55 8.25 8.08 2bj4B1 ILE 482 HA -0.01 0.01 0.50 -0.75 4.18 3.93 2bj4B1 ILE 482 HB -0.00 0.12 0.13 -0.04 1.89 2.10 2bj4B1 ILE 482 HG12 -0.02 -0.04 -0.01 -0.04 1.49 1.37 2bj4B1 ILE 482 HG13 -0.02 0.16 0.03 -0.04 1.21 1.34 2bj4B1 ILE 482 HG23 -0.01 -0.01 -0.01 -0.04 0.93 0.86 2bj4B1 ILE 482 HD13 -0.02 -0.02 -0.15 -0.04 0.88 0.66 2bj4B1 THR 483 H 0.01 0.53 -0.14 -0.55 8.28 8.13 2bj4B1 THR 483 HA 0.02 0.00 0.49 -0.75 4.39 4.15 2bj4B1 THR 483 HB 0.02 0.17 0.17 -0.04 4.32 4.64 2bj4B1 THR 483 HG23 0.03 -0.03 -0.08 -0.04 1.22 1.10 2bj4B1 ASP 484 H 0.01 0.66 -0.01 -0.55 8.40 8.51 2bj4B1 ASP 484 HA 0.03 -0.02 0.52 -0.75 4.63 4.40 2bj4B1 ASP 484 HB2 -0.00 0.21 0.17 -0.04 2.71 3.04 2bj4B1 ASP 484 HB3 -0.00 -0.11 0.04 -0.04 2.70 2.59 2bj4B1 THR 485 H 0.01 0.52 -0.35 -0.55 8.28 7.91 2bj4B1 THR 485 HA 0.05 -0.10 0.42 -0.75 4.39 4.00 2bj4B1 THR 485 HB 0.00 0.21 0.23 -0.04 4.32 4.72 2bj4B1 THR 485 HG23 0.02 -0.02 -0.03 -0.04 1.22 1.15 2bj4B1 LEU 486 H 0.02 0.61 -0.00 -0.55 8.37 8.45 2bj4B1 LEU 486 HA 0.01 -0.01 0.45 -0.75 4.35 4.05 2bj4B1 LEU 486 HB2 0.02 0.14 0.22 -0.04 1.64 1.97 2bj4B1 LEU 486 HB3 0.02 -0.05 -0.04 -0.04 1.64 1.53 2bj4B1 LEU 486 HG -0.00 0.04 0.07 -0.04 1.64 1.70 2bj4B1 LEU 486 HD13 0.01 -0.00 -0.03 -0.04 0.93 0.87 2bj4B1 LEU 486 HD23 -0.02 -0.00 0.05 -0.04 0.89 0.88 2bj4B1 ILE 487 H 0.04 0.64 -0.13 -0.55 8.25 8.24 2bj4B1 ILE 487 HA 0.03 0.00 0.46 -0.75 4.18 3.92 2bj4B1 ILE 487 HB 0.05 0.15 0.21 -0.04 1.89 2.25 2bj4B1 ILE 487 HG12 0.04 0.10 0.07 -0.04 1.49 1.65 2bj4B1 ILE 487 HG13 0.04 -0.03 -0.02 -0.04 1.21 1.16 2bj4B1 ILE 487 HG23 0.05 -0.03 -0.12 -0.04 0.93 0.78 2bj4B1 ILE 487 HD13 0.04 -0.02 -0.06 -0.04 0.88 0.80 2bj4B1 HIS 488 H 0.13 0.68 -0.09 -0.55 8.41 8.59 2bj4B1 HIS 488 HA 0.00 -0.02 0.45 -0.75 4.63 4.32 2bj4B1 HIS 488 HB2 0.00 0.04 0.14 -0.04 3.26 3.40 2bj4B1 HIS 488 HB3 -0.00 0.16 0.17 -0.04 3.20 3.48 2bj4B1 HIS 488 HD2 -0.00 0.04 -0.16 -0.04 6.97 6.80 2bj4B1 HIS 488 HE1 0.00 0.03 0.02 -0.04 7.75 7.75 2bj4B1 LEU 489 H 0.04 0.57 -0.18 -0.55 8.37 8.26 2bj4B1 LEU 489 HA -0.12 -0.00 0.43 -0.75 4.35 3.91 2bj4B1 LEU 489 HB2 -0.01 0.21 0.18 -0.04 1.64 1.98 2bj4B1 LEU 489 HB3 -0.02 -0.07 -0.00 -0.04 1.64 1.50 2bj4B1 LEU 489 HG 0.04 0.14 0.04 -0.04 1.64 1.82 2bj4B1 LEU 489 HD13 -0.01 -0.04 -0.13 -0.04 0.93 0.71 2bj4B1 LEU 489 HD23 -0.00 -0.03 -0.00 -0.04 0.89 0.82 2bj4B1 MET 490 H -0.02 0.48 -0.16 -0.55 8.47 8.22 2bj4B1 MET 490 HA -0.03 0.03 0.38 -0.75 4.52 4.15 2bj4B1 MET 490 HB2 -0.01 0.11 0.18 -0.04 2.15 2.39 2bj4B1 MET 490 HB3 -0.01 -0.08 0.01 -0.04 2.03 1.90 2bj4B1 MET 490 HG2 -0.01 -0.04 0.02 -0.04 2.63 2.56 2bj4B1 MET 490 HG3 -0.00 0.24 0.12 -0.04 2.56 2.88 2bj4B1 MET 490 HE3 0.01 -0.01 -0.12 -0.04 2.10 1.95 2bj4B1 ALA 491 H -0.04 0.71 -0.01 -0.55 8.40 8.51 2bj4B1 ALA 491 HA -0.03 0.10 0.48 -0.75 4.34 4.14 2bj4B1 ALA 491 HB3 -0.02 -0.01 0.10 -0.04 1.41 1.44 2bj4B1 LYS 492 H -0.20 0.70 -0.07 -0.55 8.42 8.29 2bj4B1 LYS 492 HA -0.10 -0.01 0.45 -0.75 4.32 3.91 2bj4B1 LYS 492 HB2 -0.40 -0.05 0.13 -0.04 1.87 1.51 2bj4B1 LYS 492 HB3 -0.21 0.13 0.15 -0.04 1.79 1.82 2bj4B1 LYS 492 HG2 -0.07 0.03 -0.12 -0.04 1.46 1.25 2bj4B1 LYS 492 HG3 -0.08 -0.05 0.08 -0.04 1.46 1.38 2bj4B1 LYS 492 HD2 -0.09 0.00 -0.01 -0.04 1.69 1.55 2bj4B1 LYS 492 HD3 -0.04 -0.03 -0.00 -0.04 1.68 1.57 2bj4B1 LYS 492 HE2 -0.09 -0.00 0.02 -0.04 2.99 2.88 2bj4B1 LYS 492 HE3 -0.28 -0.00 -0.03 -0.04 2.99 2.63 2bj4B1 ALA 493 H -0.07 0.34 -0.36 -0.55 8.40 7.76 2bj4B1 ALA 493 HA -0.03 0.05 0.65 -0.75 4.34 4.26 2bj4B1 ALA 493 HB3 -0.03 0.00 0.14 -0.04 1.41 1.48 2bj4B1 GLY 494 H -0.04 0.45 -0.41 -0.55 8.43 7.89 2bj4B1 GLY 494 HA2 -0.02 0.02 0.27 -0.51 4.01 3.77 2bj4B1 GLY 494 HA3 -0.02 0.06 0.56 -0.51 4.01 4.10 2bj4B1 LEU 495 H -0.02 0.40 0.02 -0.55 8.37 8.22 2bj4B1 LEU 495 HA -0.02 0.04 0.59 -0.75 4.35 4.20 2bj4B1 LEU 495 HB2 -0.02 -0.01 -0.12 -0.04 1.64 1.45 2bj4B1 LEU 495 HB3 -0.03 -0.14 -0.07 -0.04 1.64 1.37 2bj4B1 LEU 495 HG -0.02 0.13 0.02 -0.04 1.64 1.73 2bj4B1 LEU 495 HD13 -0.02 -0.02 -0.10 -0.04 0.93 0.75 2bj4B1 LEU 495 HD23 -0.02 0.00 -0.13 -0.04 0.89 0.71 2bj4B1 THR 496 H -0.03 0.07 0.17 -0.55 8.28 7.95 2bj4B1 THR 496 HA -0.02 0.21 0.53 -0.75 4.39 4.35 2bj4B1 THR 496 HB -0.02 -0.06 0.20 -0.04 4.32 4.39 2bj4B1 THR 496 HG23 -0.02 0.06 0.09 -0.04 1.22 1.32 2bj4B1 LEU 497 H -0.01 0.20 0.17 -0.55 8.37 8.18 2bj4B1 LEU 497 HA 0.01 0.15 0.42 -0.75 4.35 4.17 2bj4B1 LEU 497 HB2 0.03 -0.04 0.17 -0.04 1.64 1.75 2bj4B1 LEU 497 HB3 0.07 0.04 0.02 -0.04 1.64 1.72 2bj4B1 LEU 497 HG 0.02 0.02 0.10 -0.04 1.64 1.73 2bj4B1 LEU 497 HD13 0.03 0.01 0.04 -0.04 0.93 0.97 2bj4B1 LEU 497 HD23 0.03 0.02 0.03 -0.04 0.89 0.93 2bj4B1 GLN 498 H -0.05 0.09 -0.11 -0.55 8.47 7.86 2bj4B1 GLN 498 HA -0.63 0.10 0.37 -0.75 4.36 3.45 2bj4B1 GLN 498 HB2 -0.02 0.04 0.08 -0.04 2.15 2.21 2bj4B1 GLN 498 HB3 -0.09 -0.02 0.07 -0.04 2.02 1.94 2bj4B1 GLN 498 HG2 -0.18 0.02 -0.27 -0.04 2.40 1.94 2bj4B1 GLN 498 HG3 -0.19 0.00 0.03 -0.04 2.39 2.19 2bj4B1 GLN 498 HE21 0.03 0.03 -0.01 -0.04 6.97 6.98 2bj4B1 GLN 498 HE22 0.09 -0.00 -0.01 -0.04 7.69 7.72 2bj4B1 GLN 499 H -0.11 0.03 -0.26 -0.55 8.47 7.58 2bj4B1 GLN 499 HA -0.12 0.08 0.49 -0.75 4.36 4.05 2bj4B1 GLN 499 HB2 -0.05 0.01 0.10 -0.04 2.15 2.16 2bj4B1 GLN 499 HB3 -0.05 0.08 0.01 -0.04 2.02 2.03 2bj4B1 GLN 499 HG2 -0.04 0.08 0.05 -0.04 2.40 2.44 2bj4B1 GLN 499 HG3 -0.06 -0.10 0.04 -0.04 2.39 2.23 2bj4B1 GLN 499 HE21 -0.02 0.07 0.04 -0.04 6.97 7.02 2bj4B1 GLN 499 HE22 -0.02 0.01 0.03 -0.04 7.69 7.67 2bj4B1 GLN 500 H -0.08 0.53 -0.32 -0.55 8.47 8.05 2bj4B1 GLN 500 HA -0.02 0.04 0.42 -0.75 4.36 4.05 2bj4B1 GLN 500 HB2 0.00 0.10 0.14 -0.04 2.15 2.36 2bj4B1 GLN 500 HB3 0.02 -0.05 -0.03 -0.04 2.02 1.91 2bj4B1 GLN 500 HG2 -0.01 -0.07 -0.14 -0.04 2.40 2.14 2bj4B1 GLN 500 HG3 -0.02 0.15 -0.24 -0.04 2.39 2.24 2bj4B1 GLN 500 HE21 0.00 -0.09 -0.08 -0.04 6.97 6.76 2bj4B1 GLN 500 HE22 -0.01 0.51 -0.24 -0.04 7.69 7.90 2bj4B1 HIS 501 H -0.08 0.56 -0.04 -0.55 8.41 8.30 2bj4B1 HIS 501 HA 0.01 0.04 0.53 -0.75 4.63 4.46 2bj4B1 HIS 501 HB2 0.01 -0.02 0.08 -0.04 3.26 3.30 2bj4B1 HIS 501 HB3 0.01 0.00 0.11 -0.04 3.20 3.27 2bj4B1 HIS 501 HD2 0.01 0.00 -0.09 -0.04 6.97 6.84 2bj4B1 HIS 501 HE1 0.01 -0.01 0.00 -0.04 7.75 7.70 2bj4B1 GLN 502 H -0.28 0.55 -0.10 -0.55 8.47 8.10 2bj4B1 GLN 502 HA 0.11 0.01 0.41 -0.75 4.36 4.13 2bj4B1 GLN 502 HB2 -0.10 0.07 0.18 -0.04 2.15 2.26 2bj4B1 GLN 502 HB3 -0.00 -0.01 0.02 -0.04 2.02 1.98 2bj4B1 GLN 502 HG2 0.08 -0.04 0.03 -0.04 2.40 2.43 2bj4B1 GLN 502 HG3 -0.17 0.05 0.08 -0.04 2.39 2.31 2bj4B1 GLN 502 HE21 0.00 -0.02 -0.03 -0.04 6.97 6.89 2bj4B1 GLN 502 HE22 0.07 -0.02 -0.01 -0.04 7.69 7.69 2bj4B1 ARG 503 H -0.02 0.59 -0.17 -0.55 8.46 8.31 2bj4B1 ARG 503 HA 0.03 0.03 0.49 -0.75 4.34 4.13 2bj4B1 ARG 503 HB2 -0.00 0.08 0.14 -0.04 1.90 2.08 2bj4B1 ARG 503 HB3 0.01 0.05 0.12 -0.04 1.80 1.94 2bj4B1 ARG 503 HG2 0.02 -0.05 -0.15 -0.04 1.67 1.44 2bj4B1 ARG 503 HG3 0.02 -0.01 0.05 -0.04 1.67 1.70 2bj4B1 ARG 503 HD2 0.00 0.03 -0.00 -0.04 3.22 3.21 2bj4B1 ARG 503 HD3 0.00 -0.03 -0.02 -0.04 3.22 3.13 2bj4B1 LEU 504 H 0.04 0.64 -0.07 -0.55 8.37 8.43 2bj4B1 LEU 504 HA 0.04 -0.00 0.48 -0.75 4.35 4.12 2bj4B1 LEU 504 HB2 0.04 0.02 0.12 -0.04 1.64 1.78 2bj4B1 LEU 504 HB3 0.06 0.09 0.18 -0.04 1.64 1.93 2bj4B1 LEU 504 HG 0.05 -0.01 -0.27 -0.04 1.64 1.37 2bj4B1 LEU 504 HD13 0.03 -0.01 0.03 -0.04 0.93 0.94 2bj4B1 LEU 504 HD23 0.04 -0.01 -0.02 -0.04 0.89 0.86 2bj4B1 ALA 505 H 0.07 0.60 -0.19 -0.55 8.40 8.33 2bj4B1 ALA 505 HA 0.05 -0.01 0.47 -0.75 4.34 4.10 2bj4B1 ALA 505 HB3 0.06 0.02 0.09 -0.04 1.41 1.54 2bj4B1 GLN 506 H 0.05 0.59 -0.06 -0.55 8.47 8.50 2bj4B1 GLN 506 HA 0.05 -0.02 0.41 -0.75 4.36 4.05 2bj4B1 GLN 506 HB2 0.05 0.11 0.19 -0.04 2.15 2.46 2bj4B1 GLN 506 HB3 0.06 -0.03 -0.00 -0.04 2.02 2.00 2bj4B1 GLN 506 HG2 0.03 -0.06 0.03 -0.04 2.40 2.37 2bj4B1 GLN 506 HG3 0.04 0.05 0.09 -0.04 2.39 2.53 2bj4B1 GLN 506 HE21 0.01 -0.04 -0.08 -0.04 6.97 6.82 2bj4B1 GLN 506 HE22 0.02 -0.04 -0.04 -0.04 7.69 7.59 2bj4B1 LEU 507 H 0.06 0.58 -0.20 -0.55 8.37 8.26 2bj4B1 LEU 507 HA 0.15 0.02 0.41 -0.75 4.35 4.17 2bj4B1 LEU 507 HB2 0.05 0.14 0.19 -0.04 1.64 1.97 2bj4B1 LEU 507 HB3 0.07 -0.06 0.03 -0.04 1.64 1.63 2bj4B1 LEU 507 HG 0.05 0.19 0.06 -0.04 1.64 1.91 2bj4B1 LEU 507 HD13 0.01 -0.02 -0.04 -0.04 0.93 0.84 2bj4B1 LEU 507 HD23 0.06 -0.02 -0.03 -0.04 0.89 0.86 2bj4B1 LEU 508 H 0.06 0.55 -0.06 -0.55 8.37 8.38 2bj4B1 LEU 508 HA 0.07 0.01 0.42 -0.75 4.35 4.11 2bj4B1 LEU 508 HB2 0.05 0.08 0.14 -0.04 1.64 1.87 2bj4B1 LEU 508 HB3 0.06 -0.06 0.04 -0.04 1.64 1.64 2bj4B1 LEU 508 HG 0.05 0.26 0.10 -0.04 1.64 2.01 2bj4B1 LEU 508 HD13 0.05 -0.02 -0.04 -0.04 0.93 0.87 2bj4B1 LEU 508 HD23 0.05 -0.02 -0.03 -0.04 0.89 0.85 2bj4B1 LEU 509 H 0.06 0.60 -0.18 -0.55 8.37 8.30 2bj4B1 LEU 509 HA 0.05 0.02 0.52 -0.75 4.35 4.18 2bj4B1 LEU 509 HB2 0.04 0.15 0.10 -0.04 1.64 1.89 2bj4B1 LEU 509 HB3 0.03 -0.07 0.01 -0.04 1.64 1.57 2bj4B1 LEU 509 HG 0.04 0.22 0.05 -0.04 1.64 1.90 2bj4B1 LEU 509 HD13 0.02 -0.02 -0.04 -0.04 0.93 0.85 2bj4B1 LEU 509 HD23 0.03 -0.02 -0.01 -0.04 0.89 0.85 2bj4B1 ILE 510 H 0.10 0.45 -0.27 -0.55 8.25 7.98 2bj4B1 ILE 510 HA 0.07 -0.00 0.53 -0.75 4.18 4.02 2bj4B1 ILE 510 HB 0.22 0.21 0.15 -0.04 1.89 2.43 2bj4B1 ILE 510 HG12 0.01 -0.08 0.05 -0.04 1.49 1.44 2bj4B1 ILE 510 HG13 0.09 0.20 0.12 -0.04 1.21 1.58 2bj4B1 ILE 510 HG23 -0.06 -0.03 0.03 -0.04 0.93 0.83 2bj4B1 ILE 510 HD13 0.24 -0.02 -0.05 -0.04 0.88 1.00 2bj4B1 LEU 511 H 0.10 0.39 -0.37 -0.55 8.37 7.94 2bj4B1 LEU 511 HA 0.09 -0.01 0.38 -0.75 4.35 4.05 2bj4B1 LEU 511 HB2 0.08 0.25 0.12 -0.04 1.64 2.05 2bj4B1 LEU 511 HB3 0.07 -0.06 0.03 -0.04 1.64 1.64 2bj4B1 LEU 511 HG 0.10 0.14 0.11 -0.04 1.64 1.95 2bj4B1 LEU 511 HD13 0.07 -0.01 -0.01 -0.04 0.93 0.94 2bj4B1 LEU 511 HD23 0.11 -0.03 -0.04 -0.04 0.89 0.89 2bj4B1 SER 512 H 0.07 0.38 -0.22 -0.55 8.46 8.15 2bj4B1 SER 512 HA 0.06 0.05 0.61 -0.75 4.49 4.46 2bj4B1 SER 512 HB2 0.05 0.00 0.12 -0.04 3.95 4.08 2bj4B1 SER 512 HB3 0.05 0.00 0.01 -0.04 3.93 3.94 2bj4B1 HIS 513 H 0.14 0.33 -0.20 -0.55 8.41 8.13 2bj4B1 HIS 513 HA 0.02 0.03 0.60 -0.75 4.63 4.53 2bj4B1 HIS 513 HB2 -0.03 -0.01 0.12 -0.04 3.26 3.31 2bj4B1 HIS 513 HB3 -0.02 0.22 0.21 -0.04 3.20 3.56 2bj4B1 HIS 513 HD2 -0.09 0.01 -0.07 -0.04 6.97 6.78 2bj4B1 HIS 513 HE1 0.02 -0.04 0.01 -0.04 7.75 7.70 2bj4B1 ILE 514 H 0.05 0.51 -0.04 -0.55 8.25 8.22 2bj4B1 ILE 514 HA -0.14 0.01 0.45 -0.75 4.18 3.75 2bj4B1 ILE 514 HB 0.04 0.08 0.16 -0.04 1.89 2.13 2bj4B1 ILE 514 HG12 0.00 -0.03 -0.02 -0.04 1.49 1.40 2bj4B1 ILE 514 HG13 0.06 0.11 0.01 -0.04 1.21 1.35 2bj4B1 ILE 514 HG23 0.00 -0.01 -0.03 -0.04 0.93 0.85 2bj4B1 ILE 514 HD13 0.16 -0.00 -0.07 -0.04 0.88 0.93 2bj4B1 ARG 515 H 0.02 0.62 -0.11 -0.55 8.46 8.43 2bj4B1 ARG 515 HA -0.03 0.01 0.53 -0.75 4.34 4.09 2bj4B1 ARG 515 HB2 0.03 0.09 0.17 -0.04 1.90 2.14 2bj4B1 ARG 515 HB3 0.04 0.11 0.12 -0.04 1.80 2.03 2bj4B1 ARG 515 HG2 0.03 0.00 -0.01 -0.04 1.67 1.65 2bj4B1 ARG 515 HG3 -0.00 -0.07 -0.12 -0.04 1.67 1.44 2bj4B1 ARG 515 HD2 -0.02 -0.03 0.07 -0.04 3.22 3.20 2bj4B1 ARG 515 HD3 0.02 0.01 0.05 -0.04 3.22 3.26 2bj4B1 HIS 516 H 0.08 0.52 -0.21 -0.55 8.41 8.25 2bj4B1 HIS 516 HA -0.04 -0.01 0.48 -0.75 4.63 4.31 2bj4B1 HIS 516 HB2 -0.01 0.11 0.20 -0.04 3.26 3.52 2bj4B1 HIS 516 HB3 -0.11 0.16 0.20 -0.04 3.20 3.41 2bj4B1 HIS 516 HD2 -0.01 0.01 -0.11 -0.04 6.97 6.81 2bj4B1 HIS 516 HE1 0.01 -0.01 -0.01 -0.04 7.75 7.70 2bj4B1 MET 517 H -0.14 0.59 -0.19 -0.55 8.47 8.17 2bj4B1 MET 517 HA -0.13 -0.02 0.34 -0.75 4.52 3.95 2bj4B1 MET 517 HB2 -0.18 0.14 0.16 -0.04 2.15 2.23 2bj4B1 MET 517 HB3 -0.11 -0.05 -0.03 -0.04 2.03 1.80 2bj4B1 MET 517 HG2 -0.14 -0.08 0.00 -0.04 2.63 2.38 2bj4B1 MET 517 HG3 -0.61 0.19 0.01 -0.04 2.56 2.10 2bj4B1 MET 517 HE3 -0.14 0.00 -0.10 -0.04 2.10 1.83 2bj4B1 SER 518 H -0.12 0.61 -0.09 -0.55 8.46 8.31 2bj4B1 SER 518 HA -0.17 -0.03 0.43 -0.75 4.49 3.97 2bj4B1 SER 518 HB2 -0.17 -0.05 -0.00 -0.04 3.95 3.70 2bj4B1 SER 518 HB3 -0.13 0.18 0.21 -0.04 3.93 4.15 2bj4B1 ASN 519 H -0.13 0.69 -0.10 -0.55 8.53 8.45 2bj4B1 ASN 519 HA -0.09 -0.00 0.41 -0.75 4.76 4.32 2bj4B1 ASN 519 HB2 -0.18 0.16 0.19 -0.04 2.88 3.01 2bj4B1 ASN 519 HB3 -0.10 -0.07 -0.01 -0.04 2.79 2.57 2bj4B1 ASN 519 HD21 -0.00 -0.03 -0.05 -0.04 7.03 6.91 2bj4B1 ASN 519 HD22 -0.03 -0.03 -0.00 -0.04 7.74 7.63 2bj4B1 LYS 520 H -0.19 0.59 -0.12 -0.55 8.42 8.15 2bj4B1 LYS 520 HA -0.07 0.01 0.54 -0.75 4.32 4.05 2bj4B1 LYS 520 HB2 -0.13 0.11 0.17 -0.04 1.87 1.98 2bj4B1 LYS 520 HB3 -0.06 -0.07 0.05 -0.04 1.79 1.67 2bj4B1 LYS 520 HG2 -0.54 0.22 0.04 -0.04 1.46 1.13 2bj4B1 LYS 520 HG3 -0.17 -0.06 -0.01 -0.04 1.46 1.18 2bj4B1 LYS 520 HD2 -0.12 -0.03 -0.01 -0.04 1.69 1.48 2bj4B1 LYS 520 HD3 -0.08 -0.02 0.02 -0.04 1.68 1.55 2bj4B1 LYS 520 HE2 -0.23 -0.07 -0.25 -0.04 2.99 2.40 2bj4B1 LYS 520 HE3 -0.25 -0.00 -0.04 -0.04 2.99 2.66 2bj4B1 GLY 521 H -0.08 0.63 -0.08 -0.55 8.43 8.35 2bj4B1 GLY 521 HA2 0.01 -0.01 0.42 -0.51 4.01 3.91 2bj4B1 GLY 521 HA3 -0.04 0.07 0.33 -0.51 4.01 3.85 2bj4B1 MET 522 H -0.07 0.73 -0.02 -0.55 8.47 8.56 2bj4B1 MET 522 HA 0.06 -0.02 0.45 -0.75 4.52 4.25 2bj4B1 MET 522 HB2 -0.04 0.09 0.12 -0.04 2.15 2.28 2bj4B1 MET 522 HB3 0.02 -0.04 -0.00 -0.04 2.03 1.96 2bj4B1 MET 522 HG2 -0.19 0.29 0.10 -0.04 2.63 2.79 2bj4B1 MET 522 HG3 -0.13 -0.00 -0.00 -0.04 2.56 2.38 2bj4B1 MET 522 HE3 -0.53 -0.01 0.02 -0.04 2.10 1.55 2bj4B1 GLU 523 H 0.01 0.60 -0.13 -0.55 8.60 8.52 2bj4B1 GLU 523 HA 0.06 0.01 0.53 -0.75 4.29 4.14 2bj4B1 GLU 523 HB2 0.01 0.19 0.24 -0.04 2.09 2.49 2bj4B1 GLU 523 HB3 0.05 -0.03 -0.06 -0.04 1.99 1.90 2bj4B1 GLU 523 HG2 0.01 -0.05 0.06 -0.04 2.34 2.33 2bj4B1 GLU 523 HG3 -0.01 0.05 0.06 -0.04 2.34 2.39 2bj4B1 HIS 524 H 0.15 0.48 -0.22 -0.55 8.41 8.26 2bj4B1 HIS 524 HA 0.03 0.00 0.40 -0.75 4.63 4.31 2bj4B1 HIS 524 HB2 0.01 0.07 0.12 -0.04 3.26 3.43 2bj4B1 HIS 524 HB3 0.03 0.08 0.20 -0.04 3.20 3.47 2bj4B1 HIS 524 HD2 0.00 -0.05 -0.03 -0.04 6.97 6.85 2bj4B1 HIS 524 HE1 -0.01 -0.06 -0.07 -0.04 7.75 7.57 2bj4B1 LEU 525 H 0.20 0.73 0.07 -0.55 8.37 8.82 2bj4B1 LEU 525 HA 0.14 -0.03 0.40 -0.75 4.35 4.11 2bj4B1 LEU 525 HB2 0.18 0.10 0.21 -0.04 1.64 2.08 2bj4B1 LEU 525 HB3 0.19 -0.01 -0.06 -0.04 1.64 1.72 2bj4B1 LEU 525 HG 0.22 -0.03 -0.00 -0.04 1.64 1.79 2bj4B1 LEU 525 HD13 0.19 -0.02 -0.00 -0.04 0.93 1.06 2bj4B1 LEU 525 HD23 0.25 0.02 -0.06 -0.04 0.89 1.05 2bj4B1 TYR 526 H 0.21 0.66 -0.25 -0.55 8.29 8.36 2bj4B1 TYR 526 HA 0.04 -0.02 0.37 -0.75 4.56 4.19 2bj4B1 TYR 526 HB2 0.04 0.06 0.13 -0.04 3.06 3.26 2bj4B1 TYR 526 HB3 0.02 0.06 0.10 -0.04 2.98 3.12 2bj4B1 TYR 526 HD2 0.03 0.01 -0.06 -0.04 7.15 7.10 2bj4B1 TYR 526 HE2 0.02 -0.03 0.00 -0.04 6.85 6.81 2bj4B1 SER 527 H 0.05 0.45 -0.25 -0.55 8.46 8.17 2bj4B1 SER 527 HA -0.01 0.00 0.51 -0.75 4.49 4.24 2bj4B1 SER 527 HB2 -0.06 -0.11 0.08 -0.04 3.95 3.82 2bj4B1 SER 527 HB3 -0.01 0.05 0.15 -0.04 3.93 4.08 2bj4B1 MET 528 H -0.10 0.46 -0.14 -0.55 8.47 8.14 2bj4B1 MET 528 HA -0.09 0.10 0.56 -0.75 4.52 4.34 2bj4B1 MET 528 HB2 -0.06 -0.09 0.15 -0.04 2.15 2.11 2bj4B1 MET 528 HB3 -0.19 -0.01 0.06 -0.04 2.03 1.84 2bj4B1 MET 528 HG2 -0.01 0.25 0.07 -0.04 2.63 2.91 2bj4B1 MET 528 HG3 0.00 -0.09 -0.06 -0.04 2.56 2.37 2bj4B1 MET 528 HE3 0.06 -0.02 0.00 -0.04 2.10 2.10 2bj4B1 LYS 529 H -0.14 0.28 -0.56 -0.55 8.42 7.45 2bj4B1 LYS 529 HA -0.09 0.00 0.25 -0.75 4.32 3.72 2bj4B1 LYS 529 HB2 -0.30 0.28 0.03 -0.04 1.87 1.83 2bj4B1 LYS 529 HB3 -0.18 -0.07 0.02 -0.04 1.79 1.52 2bj4B1 LYS 529 HG2 -0.17 -0.08 0.04 -0.04 1.46 1.21 2bj4B1 LYS 529 HG3 -0.30 0.03 0.05 -0.04 1.46 1.20 2bj4B1 LYS 529 HD2 -1.38 0.05 0.07 -0.04 1.69 0.39 2bj4B1 LYS 529 HD3 -0.44 -0.01 0.04 -0.04 1.68 1.23 2bj4B1 LYS 529 HE2 -0.12 -0.02 0.01 -0.04 2.99 2.82 2bj4B1 LYS 529 HE3 -0.13 -0.03 0.02 -0.04 2.99 2.81