============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. PHE 29 1.000 3.188 23.146 -9.314 -99.200 -91.000 PHE 30 1.000 6.350 27.653 -16.678 -99.200 -91.000 TYR 33 0.840 5.921 19.413 -10.286 -99.200 -91.000 PHE 65 1.000 0.834 22.379 3.200 -99.200 -91.000 TYR 68 0.840 8.323 22.674 14.131 -99.200 -91.000 PHE 69 1.000 6.675 29.688 9.036 -99.200 -91.000 TYR 76 0.840 16.525 12.041 12.230 -99.200 -91.000 PHE 83 1.000 26.949 12.416 13.965 -99.200 -91.000 HIS 90 0.900 3.871 17.703 11.886 -99.200 -91.000 TYR 97 0.840 6.704 14.837 7.241 -99.200 -91.000 PHE 98 1.000 12.701 12.214 12.193 -99.200 -91.000 TRP 99 1.040 10.830 20.182 10.718 -99.200 -91.000 TRP6 99 1.020 10.853 21.881 9.080 -99.200 -91.000 HIS 102 0.900 18.211 28.617 10.669 -99.200 -91.000 TYR 112 0.840 22.656 13.048 8.705 -99.200 -91.000 TYR 122 0.840 8.037 24.198 -4.881 -99.200 -91.000 HIS 123 0.900 8.823 17.851 -0.385 -99.200 -91.000 TYR 136 0.840 -9.470 14.690 -12.324 -99.200 -91.000 PHE 137 1.000 -4.280 12.004 -14.786 -99.200 -91.000 HIS 144 0.900 -11.571 2.822 -19.729 -99.200 -91.000 PHE 152 1.000 -23.628 -3.752 -9.606 -99.200 -91.000 HIS 162 0.900 -10.331 -15.742 -7.418 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3lw9A1 GLU 358 HA 0.00 -0.14 0.23 -0.75 4.29 3.63 3lw9A1 GLU 358 HB2 0.01 0.06 0.00 -0.04 2.09 2.13 3lw9A1 GLU 358 HB3 -0.00 -0.02 -0.05 -0.04 1.99 1.88 3lw9A1 GLU 358 HG2 0.02 -0.01 0.05 -0.04 2.34 2.36 3lw9A1 GLU 358 HG3 0.01 0.09 0.04 -0.04 2.34 2.45 3lw9A1 THR 359 H -0.00 0.02 0.13 -0.55 8.28 7.88 3lw9A1 THR 359 HA -0.00 0.23 0.86 -0.75 4.39 4.72 3lw9A1 THR 359 HB -0.00 -0.02 0.09 -0.04 4.32 4.35 3lw9A1 THR 359 HG23 0.00 0.02 -0.09 -0.04 1.22 1.10 3lw9A1 VAL 360 H -0.01 0.02 0.07 -0.55 8.24 7.77 3lw9A1 VAL 360 HA -0.01 0.21 0.86 -0.75 4.13 4.44 3lw9A1 VAL 360 HB -0.01 -0.02 0.13 -0.04 2.12 2.18 3lw9A1 VAL 360 HG13 -0.01 0.03 -0.04 -0.04 0.97 0.92 3lw9A1 VAL 360 HG23 -0.01 -0.01 -0.02 -0.04 0.95 0.88 3lw9A1 PRO 361 HA -0.01 0.13 0.39 -0.51 4.44 4.44 3lw9A1 PRO 361 HB2 -0.00 0.05 -0.17 -0.04 2.28 2.11 3lw9A1 PRO 361 HB3 -0.00 -0.02 0.01 -0.04 2.02 1.96 3lw9A1 PRO 361 HG2 -0.01 -0.04 -0.01 -0.04 2.03 1.94 3lw9A1 PRO 361 HG3 -0.00 0.04 0.05 -0.04 2.03 2.07 3lw9A1 PRO 361 HD2 -0.01 -0.01 0.16 -0.04 3.68 3.78 3lw9A1 PRO 361 HD3 -0.01 0.23 0.29 -0.04 3.65 4.12 3lw9A1 LEU 362 H -0.01 0.49 0.22 -0.55 8.37 8.52 3lw9A1 LEU 362 HA -0.02 0.14 0.91 -0.75 4.35 4.62 3lw9A1 LEU 362 HB2 -0.01 -0.04 0.12 -0.04 1.64 1.67 3lw9A1 LEU 362 HB3 -0.01 -0.02 0.00 -0.04 1.64 1.57 3lw9A1 LEU 362 HG -0.04 0.08 0.00 -0.04 1.64 1.65 3lw9A1 LEU 362 HD13 -0.07 -0.01 -0.05 -0.04 0.93 0.76 3lw9A1 LEU 362 HD23 -0.04 -0.00 -0.02 -0.04 0.89 0.78 3lw9A1 ILE 363 H -0.01 0.69 0.34 -0.55 8.25 8.72 3lw9A1 ILE 363 HA 0.00 0.28 1.08 -0.75 4.18 4.79 3lw9A1 ILE 363 HB -0.01 -0.10 0.08 -0.04 1.89 1.82 3lw9A1 ILE 363 HG12 -0.01 0.05 -0.20 -0.04 1.49 1.29 3lw9A1 ILE 363 HG13 -0.01 -0.04 -0.12 -0.04 1.21 1.00 3lw9A1 ILE 363 HG23 -0.01 -0.01 -0.27 -0.04 0.93 0.60 3lw9A1 ILE 363 HD13 -0.00 0.03 -0.26 -0.04 0.88 0.61 3lw9A1 LEU 364 H 0.02 0.77 0.32 -0.55 8.37 8.92 3lw9A1 LEU 364 HA 0.02 0.38 1.08 -0.75 4.35 5.08 3lw9A1 LEU 364 HB2 0.05 -0.07 0.12 -0.04 1.64 1.69 3lw9A1 LEU 364 HB3 0.07 -0.01 -0.07 -0.04 1.64 1.59 3lw9A1 LEU 364 HG 0.05 0.01 -0.26 -0.04 1.64 1.40 3lw9A1 LEU 364 HD13 0.09 -0.01 -0.16 -0.04 0.93 0.81 3lw9A1 LEU 364 HD23 0.11 0.03 -0.12 -0.04 0.89 0.87 3lw9A1 LEU 365 H -0.01 0.52 0.20 -0.55 8.37 8.54 3lw9A1 LEU 365 HA -0.00 0.25 0.72 -0.75 4.35 4.55 3lw9A1 LEU 365 HB2 -0.02 -0.08 0.22 -0.04 1.64 1.71 3lw9A1 LEU 365 HB3 -0.02 -0.03 -0.04 -0.04 1.64 1.51 3lw9A1 LEU 365 HG -0.02 0.02 -0.09 -0.04 1.64 1.51 3lw9A1 LEU 365 HD13 -0.02 0.03 -0.18 -0.04 0.93 0.72 3lw9A1 LEU 365 HD23 -0.03 0.00 -0.06 -0.04 0.89 0.76 3lw9A1 VAL 366 H -0.00 0.67 0.41 -0.55 8.24 8.77 3lw9A1 VAL 366 HA 0.05 0.31 1.00 -0.75 4.13 4.73 3lw9A1 VAL 366 HB -0.01 -0.01 0.06 -0.04 2.12 2.12 3lw9A1 VAL 366 HG13 0.06 0.03 -0.28 -0.04 0.97 0.74 3lw9A1 VAL 366 HG23 -0.03 0.02 -0.15 -0.04 0.95 0.76 3lw9A1 PRO 367 HA -0.02 0.22 0.56 -0.51 4.44 4.70 3lw9A1 PRO 367 HB2 -0.06 -0.20 0.08 -0.04 2.28 2.05 3lw9A1 PRO 367 HB3 -0.01 0.14 0.01 -0.04 2.02 2.12 3lw9A1 PRO 367 HG2 0.16 -0.25 0.20 -0.04 2.03 2.09 3lw9A1 PRO 367 HG3 0.05 0.46 0.13 -0.04 2.03 2.63 3lw9A1 PRO 367 HD2 -0.03 -0.03 0.21 -0.04 3.68 3.80 3lw9A1 PRO 367 HD3 0.11 0.50 0.34 -0.04 3.65 4.56 3lw9A1 LYS 368 H -0.03 0.28 0.25 -0.55 8.42 8.38 3lw9A1 LYS 368 HA -0.03 0.07 0.35 -0.75 4.32 3.95 3lw9A1 LYS 368 HB2 -0.02 0.01 0.15 -0.04 1.87 1.97 3lw9A1 LYS 368 HB3 -0.02 0.04 0.05 -0.04 1.79 1.81 3lw9A1 LYS 368 HG2 -0.02 -0.03 0.05 -0.04 1.46 1.42 3lw9A1 LYS 368 HG3 -0.02 0.08 0.07 -0.04 1.46 1.55 3lw9A1 LYS 368 HD2 -0.02 0.01 0.02 -0.04 1.69 1.67 3lw9A1 LYS 368 HD3 -0.02 0.02 0.01 -0.04 1.68 1.65 3lw9A1 LYS 368 HE2 -0.01 0.02 -0.07 -0.04 2.99 2.88 3lw9A1 LYS 368 HE3 -0.01 -0.01 -0.17 -0.04 2.99 2.76 3lw9A1 SER 369 H -0.04 0.10 -0.18 -0.55 8.46 7.79 3lw9A1 SER 369 HA -0.04 0.15 0.49 -0.75 4.49 4.33 3lw9A1 SER 369 HB2 -0.04 0.05 0.12 -0.04 3.95 4.04 3lw9A1 SER 369 HB3 -0.03 0.02 0.09 -0.04 3.93 3.97 3lw9A1 ARG 370 H -0.12 0.44 -0.43 -0.55 8.46 7.80 3lw9A1 ARG 370 HA -0.19 0.18 0.85 -0.75 4.34 4.44 3lw9A1 ARG 370 HB2 -0.35 0.14 0.04 -0.04 1.90 1.69 3lw9A1 ARG 370 HB3 -0.66 -0.03 0.06 -0.04 1.80 1.14 3lw9A1 ARG 370 HG2 -0.19 -0.10 -0.11 -0.04 1.67 1.23 3lw9A1 ARG 370 HG3 -0.56 -0.02 0.05 -0.04 1.67 1.10 3lw9A1 ARG 370 HD2 -0.59 0.01 0.01 -0.04 3.22 2.62 3lw9A1 ARG 370 HD3 -0.20 0.10 -0.09 -0.04 3.22 2.98 3lw9A1 ARG 371 H -0.09 0.36 -0.12 -0.55 8.46 8.06 3lw9A1 ARG 371 HA -0.07 0.03 0.15 -0.75 4.34 3.69 3lw9A1 ARG 371 HB2 -0.05 0.07 -0.00 -0.04 1.90 1.89 3lw9A1 ARG 371 HB3 -0.04 0.05 0.09 -0.04 1.80 1.86 3lw9A1 ARG 371 HG2 -0.03 -0.02 -0.21 -0.04 1.67 1.37 3lw9A1 ARG 371 HG3 -0.02 -0.01 -0.15 -0.04 1.67 1.45 3lw9A1 ARG 371 HD2 -0.02 -0.08 -0.10 -0.04 3.22 2.98 3lw9A1 ARG 371 HD3 -0.02 0.03 -0.04 -0.04 3.22 3.15 3lw9A1 GLU 372 H -0.05 0.18 -0.20 -0.55 8.60 7.98 3lw9A1 GLU 372 HA -0.03 0.08 0.43 -0.75 4.29 4.02 3lw9A1 GLU 372 HB2 -0.03 0.02 0.08 -0.04 2.09 2.13 3lw9A1 GLU 372 HB3 -0.03 0.03 0.02 -0.04 1.99 1.97 3lw9A1 GLU 372 HG2 -0.02 0.04 -0.00 -0.04 2.34 2.32 3lw9A1 GLU 372 HG3 -0.02 -0.02 0.05 -0.04 2.34 2.30 3lw9A1 ASP 373 H -0.06 0.14 -0.18 -0.55 8.40 7.75 3lw9A1 ASP 373 HA -0.03 0.07 0.55 -0.75 4.63 4.47 3lw9A1 ASP 373 HB2 -0.11 0.10 0.11 -0.04 2.71 2.78 3lw9A1 ASP 373 HB3 -0.04 0.00 -0.03 -0.04 2.70 2.59 3lw9A1 LEU 374 H -0.09 0.56 -0.17 -0.55 8.37 8.12 3lw9A1 LEU 374 HA -0.01 0.05 0.53 -0.75 4.35 4.16 3lw9A1 LEU 374 HB2 -0.05 0.11 0.07 -0.04 1.64 1.73 3lw9A1 LEU 374 HB3 0.01 -0.06 0.02 -0.04 1.64 1.56 3lw9A1 LEU 374 HG -0.22 0.17 -0.01 -0.04 1.64 1.54 3lw9A1 LEU 374 HD13 -0.13 -0.02 -0.11 -0.04 0.93 0.64 3lw9A1 LEU 374 HD23 -0.00 -0.01 -0.05 -0.04 0.89 0.78 3lw9A1 GLU 375 H -0.02 0.51 -0.07 -0.55 8.60 8.48 3lw9A1 GLU 375 HA 0.00 -0.03 0.55 -0.75 4.29 4.05 3lw9A1 GLU 375 HB2 -0.01 0.10 0.19 -0.04 2.09 2.33 3lw9A1 GLU 375 HB3 -0.01 -0.00 0.03 -0.04 1.99 1.97 3lw9A1 GLU 375 HG2 -0.01 0.06 0.08 -0.04 2.34 2.42 3lw9A1 GLU 375 HG3 -0.01 -0.04 -0.01 -0.04 2.34 2.24 3lw9A1 LYS 376 H -0.01 0.61 -0.03 -0.55 8.42 8.44 3lw9A1 LYS 376 HA -0.00 0.05 0.49 -0.75 4.32 4.10 3lw9A1 LYS 376 HB2 -0.01 0.05 0.21 -0.04 1.87 2.09 3lw9A1 LYS 376 HB3 -0.00 -0.02 0.06 -0.04 1.79 1.79 3lw9A1 LYS 376 HG2 -0.00 -0.01 0.06 -0.04 1.46 1.46 3lw9A1 LYS 376 HG3 -0.01 0.06 0.08 -0.04 1.46 1.55 3lw9A1 LYS 376 HD2 -0.01 -0.03 -0.01 -0.04 1.69 1.61 3lw9A1 LYS 376 HD3 -0.01 -0.05 -0.05 -0.04 1.68 1.53 3lw9A1 LYS 376 HE2 -0.00 -0.03 -0.00 -0.04 2.99 2.92 3lw9A1 LYS 376 HE3 -0.00 0.02 0.00 -0.04 2.99 2.97 3lw9A1 ALA 377 H 0.00 0.39 -0.30 -0.55 8.40 7.95 3lw9A1 ALA 377 HA 0.02 0.10 0.53 -0.75 4.34 4.22 3lw9A1 ALA 377 HB3 0.03 -0.03 0.09 -0.04 1.41 1.47 3lw9A1 GLN 378 H 0.01 0.31 -0.63 -0.55 8.47 7.62 3lw9A1 GLN 378 HA 0.01 0.06 0.35 -0.75 4.36 4.02 3lw9A1 GLN 378 HB2 0.01 0.16 -0.09 -0.04 2.15 2.19 3lw9A1 GLN 378 HB3 0.01 -0.13 0.17 -0.04 2.02 2.02 3lw9A1 GLN 378 HG2 0.01 0.04 0.03 -0.04 2.40 2.43 3lw9A1 GLN 378 HG3 0.01 0.18 -0.23 -0.04 2.39 2.31 3lw9A1 GLN 378 HE21 0.00 -0.01 0.00 -0.04 6.97 6.93 3lw9A1 GLN 378 HE22 0.01 -0.03 0.03 -0.04 7.69 7.65 3lw9A1 LEU 379 H 0.03 0.47 0.02 -0.55 8.37 8.34 3lw9A1 LEU 379 HA 0.05 0.06 0.20 -0.75 4.35 3.91 3lw9A1 LEU 379 HB2 0.06 0.01 0.06 -0.04 1.64 1.73 3lw9A1 LEU 379 HB3 0.05 -0.06 0.03 -0.04 1.64 1.62 3lw9A1 LEU 379 HG 0.08 0.06 -0.32 -0.04 1.64 1.42 3lw9A1 LEU 379 HD13 0.11 -0.01 -0.01 -0.04 0.93 0.98 3lw9A1 LEU 379 HD23 0.10 -0.02 -0.10 -0.04 0.89 0.83 3lw9A1 ALA 380 H 0.03 0.04 -0.15 -0.55 8.40 7.78 3lw9A1 ALA 380 HA 0.05 0.08 0.42 -0.75 4.34 4.12 3lw9A1 ALA 380 HB3 0.02 -0.02 0.09 -0.04 1.41 1.46 3lw9A1 GLU 381 H 0.02 0.05 -0.19 -0.55 8.60 7.94 3lw9A1 GLU 381 HA 0.02 0.07 0.48 -0.75 4.29 4.11 3lw9A1 GLU 381 HB2 0.01 -0.03 0.13 -0.04 2.09 2.16 3lw9A1 GLU 381 HB3 0.01 0.01 -0.03 -0.04 1.99 1.94 3lw9A1 GLU 381 HG2 0.01 -0.03 0.02 -0.04 2.34 2.30 3lw9A1 GLU 381 HG3 0.00 -0.01 0.03 -0.04 2.34 2.32 3lw9A1 ARG 382 H 0.02 0.56 -0.15 -0.55 8.46 8.35 3lw9A1 ARG 382 HA -0.01 -0.02 0.28 -0.75 4.34 3.84 3lw9A1 ARG 382 HB2 0.03 0.15 0.15 -0.04 1.90 2.19 3lw9A1 ARG 382 HB3 -0.01 -0.11 0.10 -0.04 1.80 1.74 3lw9A1 ARG 382 HG2 0.00 -0.08 0.03 -0.04 1.67 1.58 3lw9A1 ARG 382 HG3 0.02 0.15 0.03 -0.04 1.67 1.83 3lw9A1 ARG 382 HD2 0.03 0.13 -0.00 -0.04 3.22 3.33 3lw9A1 ARG 382 HD3 0.04 -0.08 -0.15 -0.04 3.22 3.00 3lw9A1 ARG 384 HA 0.15 -0.10 0.36 -0.75 4.34 4.00 3lw9A1 ARG 384 HB2 0.05 0.04 0.17 -0.04 1.90 2.12 3lw9A1 ARG 384 HB3 0.06 -0.04 0.01 -0.04 1.80 1.78 3lw9A1 ARG 384 HG2 0.05 0.06 0.01 -0.04 1.67 1.74 3lw9A1 ARG 384 HG3 0.05 -0.03 0.11 -0.04 1.67 1.76 3lw9A1 ARG 384 HD2 0.02 0.06 0.02 -0.04 3.22 3.28 3lw9A1 ARG 384 HD3 0.03 -0.04 -0.03 -0.04 3.22 3.13 3lw9A1 SER 385 H 0.05 0.72 -0.61 -0.55 8.46 8.08 3lw9A1 SER 385 HA 0.10 -0.01 0.38 -0.75 4.49 4.21 3lw9A1 SER 385 HB2 0.01 0.10 0.18 -0.04 3.95 4.19 3lw9A1 SER 385 HB3 0.03 -0.10 0.05 -0.04 3.93 3.87 3lw9A1 GLN 386 H -0.04 0.68 0.32 -0.55 8.47 8.88 3lw9A1 GLN 386 HA -0.06 0.03 0.43 -0.75 4.36 4.00 3lw9A1 GLN 386 HB2 -0.36 0.10 0.17 -0.04 2.15 2.02 3lw9A1 GLN 386 HB3 -1.00 -0.00 0.03 -0.04 2.02 1.01 3lw9A1 GLN 386 HG2 -0.58 -0.02 -0.01 -0.04 2.40 1.75 3lw9A1 GLN 386 HG3 -0.22 -0.03 -0.05 -0.04 2.39 2.05 3lw9A1 GLN 386 HE21 -0.05 0.01 0.00 -0.04 6.97 6.89 3lw9A1 GLN 386 HE22 -0.06 -0.02 0.02 -0.04 7.69 7.59 3lw9A1 PHE 387 H 0.33 0.21 -0.18 -0.55 8.34 8.15 3lw9A1 PHE 387 HA 0.47 0.01 0.43 -0.75 4.62 4.77 3lw9A1 PHE 387 HB2 0.36 -0.01 0.06 -0.04 3.15 3.52 3lw9A1 PHE 387 HB3 0.23 0.14 0.06 -0.04 3.06 3.45 3lw9A1 PHE 387 HD2 0.22 0.10 -0.11 -0.04 7.28 7.45 3lw9A1 PHE 387 HE2 -0.12 -0.02 -0.08 -0.04 7.38 7.12 3lw9A1 PHE 387 HZ -0.28 -0.01 -0.06 -0.04 7.32 6.93 3lw9A1 PHE 388 H 0.37 0.47 -0.17 -0.55 8.34 8.47 3lw9A1 PHE 388 HA 0.11 0.08 0.54 -0.75 4.62 4.60 3lw9A1 PHE 388 HB2 0.12 0.07 0.10 -0.04 3.15 3.40 3lw9A1 PHE 388 HB3 0.06 0.07 0.13 -0.04 3.06 3.28 3lw9A1 PHE 388 HD2 0.06 0.03 -0.38 -0.04 7.28 6.95 3lw9A1 PHE 388 HE2 0.03 0.02 -0.13 -0.04 7.38 7.26 3lw9A1 PHE 388 HZ 0.02 -0.02 -0.04 -0.04 7.32 7.25 3lw9A1 ILE 389 H 0.12 0.49 -0.04 -0.55 8.25 8.27 3lw9A1 ILE 389 HA -0.09 0.03 0.46 -0.75 4.18 3.83 3lw9A1 ILE 389 HB -0.01 0.08 0.21 -0.04 1.89 2.13 3lw9A1 ILE 389 HG12 0.03 -0.05 0.04 -0.04 1.49 1.47 3lw9A1 ILE 389 HG13 0.13 -0.03 0.05 -0.04 1.21 1.32 3lw9A1 ILE 389 HG23 -0.06 -0.02 -0.14 -0.04 0.93 0.67 3lw9A1 ILE 389 HD13 0.03 0.02 -0.04 -0.04 0.88 0.85 3lw9A1 ASP 390 H -0.11 0.57 -0.07 -0.55 8.40 8.24 3lw9A1 ASP 390 HA -0.28 0.04 0.42 -0.75 4.63 4.05 3lw9A1 ASP 390 HB2 -0.47 0.03 0.08 -0.04 2.71 2.30 3lw9A1 ASP 390 HB3 -0.91 -0.05 -0.01 -0.04 2.70 1.68 3lw9A1 TYR 391 H -0.27 0.32 -0.16 -0.55 8.29 7.62 3lw9A1 TYR 391 HA -0.21 0.20 0.99 -0.75 4.56 4.78 3lw9A1 TYR 391 HB2 -0.73 0.13 0.08 -0.04 3.06 2.50 3lw9A1 TYR 391 HB3 -0.32 -0.06 0.05 -0.04 2.98 2.61 3lw9A1 TYR 391 HD2 -0.69 0.05 0.04 -0.04 7.15 6.50 3lw9A1 TYR 391 HE2 -0.09 -0.04 -0.03 -0.04 6.85 6.65 3lw9A1 GLY 392 H -0.36 0.52 0.13 -0.55 8.43 8.16 3lw9A1 GLY 392 HA2 -0.96 0.08 0.37 -0.51 4.01 2.98 3lw9A1 GLY 392 HA3 -0.28 0.01 0.44 -0.51 4.01 3.67 3lw9A1 VAL 393 H -0.01 0.14 -0.27 -0.55 8.24 7.55 3lw9A1 VAL 393 HA 0.19 0.17 0.90 -0.75 4.13 4.64 3lw9A1 VAL 393 HB 0.20 -0.03 -0.08 -0.04 2.12 2.17 3lw9A1 VAL 393 HG13 0.27 -0.02 -0.26 -0.04 0.97 0.92 3lw9A1 VAL 393 HG23 0.09 0.04 -0.15 -0.04 0.95 0.88 3lw9A1 ARG 394 H 0.24 0.19 0.07 -0.55 8.46 8.41 3lw9A1 ARG 394 HA 0.31 0.08 0.64 -0.75 4.34 4.61 3lw9A1 ARG 394 HB2 0.17 -0.03 0.02 -0.04 1.90 2.03 3lw9A1 ARG 394 HB3 0.11 0.01 0.15 -0.04 1.80 2.03 3lw9A1 ARG 394 HG2 0.04 0.18 -0.18 -0.04 1.67 1.67 3lw9A1 ARG 394 HG3 -0.01 -0.03 -0.01 -0.04 1.67 1.58 3lw9A1 ARG 394 HD2 -0.03 -0.04 -0.02 -0.04 3.22 3.09 3lw9A1 ARG 394 HD3 0.01 0.02 -0.03 -0.04 3.22 3.18 3lw9A1 LEU 395 H 0.22 0.14 0.14 -0.55 8.37 8.32 3lw9A1 LEU 395 HA -0.02 0.03 0.47 -0.75 4.35 4.08 3lw9A1 LEU 395 HB2 0.06 -0.05 0.17 -0.04 1.64 1.78 3lw9A1 LEU 395 HB3 -0.02 0.26 -0.06 -0.04 1.64 1.78 3lw9A1 LEU 395 HG -0.23 -0.01 0.01 -0.04 1.64 1.36 3lw9A1 LEU 395 HD13 -0.83 -0.01 -0.07 -0.04 0.93 -0.01 3lw9A1 LEU 395 HD23 -0.08 -0.02 0.01 -0.04 0.89 0.76 3lw9A1 PRO 396 HA 0.01 0.17 0.50 -0.51 4.44 4.61 3lw9A1 PRO 396 HB2 -0.01 -0.06 -0.15 -0.04 2.28 2.01 3lw9A1 PRO 396 HB3 -0.00 0.02 -0.14 -0.04 2.02 1.85 3lw9A1 PRO 396 HG2 -0.02 -0.10 -0.01 -0.04 2.03 1.85 3lw9A1 PRO 396 HG3 -0.02 0.07 0.04 -0.04 2.03 2.08 3lw9A1 PRO 396 HD2 -0.06 0.01 0.15 -0.04 3.68 3.74 3lw9A1 PRO 396 HD3 -0.03 0.14 0.17 -0.04 3.65 3.89 3lw9A1 GLU 397 H -0.00 0.10 0.03 -0.55 8.60 8.19 3lw9A1 GLU 397 HA 0.01 0.09 0.40 -0.75 4.29 4.03 3lw9A1 GLU 397 HB2 0.00 0.00 0.04 -0.04 2.09 2.09 3lw9A1 GLU 397 HB3 0.00 0.03 0.09 -0.04 1.99 2.07 3lw9A1 GLU 397 HG2 -0.00 -0.04 0.00 -0.04 2.34 2.26 3lw9A1 GLU 397 HG3 -0.00 -0.02 -0.30 -0.04 2.34 1.98 3lw9A1 VAL 398 H 0.01 0.18 0.16 -0.55 8.24 8.05 3lw9A1 VAL 398 HA 0.01 0.28 0.93 -0.75 4.13 4.60 3lw9A1 VAL 398 HB 0.03 -0.06 0.18 -0.04 2.12 2.23 3lw9A1 VAL 398 HG13 0.03 -0.03 -0.21 -0.04 0.97 0.73 3lw9A1 VAL 398 HG23 0.01 0.05 -0.06 -0.04 0.95 0.91 3lw9A1 LEU 399 H 0.01 0.78 0.29 -0.55 8.37 8.89 3lw9A1 LEU 399 HA 0.01 0.11 0.95 -0.75 4.35 4.66 3lw9A1 LEU 399 HB2 0.00 -0.01 0.03 -0.04 1.64 1.61 3lw9A1 LEU 399 HB3 0.00 0.05 -0.01 -0.04 1.64 1.64 3lw9A1 LEU 399 HG 0.00 0.02 -0.29 -0.04 1.64 1.33 3lw9A1 LEU 399 HD13 -0.00 -0.00 -0.08 -0.04 0.93 0.81 3lw9A1 LEU 399 HD23 0.00 0.03 -0.09 -0.04 0.89 0.79 3lw9A1 LEU 400 H 0.01 0.14 0.17 -0.55 8.37 8.13 3lw9A1 LEU 400 HA 0.01 0.30 0.94 -0.75 4.35 4.85 3lw9A1 LEU 400 HB2 0.00 -0.03 0.13 -0.04 1.64 1.70 3lw9A1 LEU 400 HB3 -0.00 -0.02 -0.04 -0.04 1.64 1.54 3lw9A1 LEU 400 HG 0.02 0.01 -0.03 -0.04 1.64 1.59 3lw9A1 LEU 400 HD13 0.04 0.02 -0.21 -0.04 0.93 0.74 3lw9A1 LEU 400 HD23 0.01 -0.01 -0.10 -0.04 0.89 0.75 3lw9A1 ARG 401 H 0.00 0.71 0.35 -0.55 8.46 8.97 3lw9A1 ARG 401 HA -0.01 0.08 0.59 -0.75 4.34 4.25 3lw9A1 ARG 401 HB2 -0.01 -0.03 -0.10 -0.04 1.90 1.73 3lw9A1 ARG 401 HB3 -0.01 0.05 0.02 -0.04 1.80 1.82 3lw9A1 ARG 401 HG2 -0.00 -0.02 -0.64 -0.04 1.67 0.97 3lw9A1 ARG 401 HG3 -0.01 -0.01 -0.14 -0.04 1.67 1.47 3lw9A1 ARG 401 HD2 -0.01 -0.05 0.06 -0.04 3.22 3.18 3lw9A1 ARG 401 HD3 -0.01 0.17 0.18 -0.04 3.22 3.52 3lw9A1 ASP 402 H -0.01 0.14 0.13 -0.55 8.40 8.11 3lw9A1 ASP 402 HA -0.02 0.15 0.58 -0.75 4.63 4.59 3lw9A1 ASP 402 HB2 -0.01 0.00 0.13 -0.04 2.71 2.79 3lw9A1 ASP 402 HB3 -0.02 -0.00 -0.06 -0.04 2.70 2.58 3lw9A1 GLY 403 H -0.01 0.71 0.31 -0.55 8.43 8.89 3lw9A1 GLY 403 HA2 -0.01 0.12 0.74 -0.51 4.01 4.34 3lw9A1 GLY 403 HA3 -0.01 0.03 0.23 -0.51 4.01 3.74 3lw9A1 GLU 404 H -0.01 0.21 0.11 -0.55 8.60 8.37 3lw9A1 GLU 404 HA -0.01 -0.01 0.39 -0.75 4.29 3.90 3lw9A1 GLU 404 HB2 -0.01 0.03 0.13 -0.04 2.09 2.19 3lw9A1 GLU 404 HB3 -0.01 0.03 0.03 -0.04 1.99 2.00 3lw9A1 GLU 404 HG2 -0.01 0.04 0.10 -0.04 2.34 2.42 3lw9A1 GLU 404 HG3 -0.01 0.04 0.04 -0.04 2.34 2.36 3lw9A1 GLY 405 H -0.01 0.12 0.20 -0.55 8.43 8.18 3lw9A1 GLY 405 HA2 -0.01 -0.01 0.30 -0.51 4.01 3.78 3lw9A1 GLY 405 HA3 -0.01 0.10 0.31 -0.51 4.01 3.90 3lw9A1 LEU 406 H -0.02 0.35 -0.59 -0.55 8.37 7.57 3lw9A1 LEU 406 HA -0.02 0.03 0.35 -0.75 4.35 3.95 3lw9A1 LEU 406 HB2 -0.02 -0.04 -0.18 -0.04 1.64 1.36 3lw9A1 LEU 406 HB3 -0.01 -0.11 0.02 -0.04 1.64 1.49 3lw9A1 LEU 406 HG -0.01 0.18 -0.18 -0.04 1.64 1.58 3lw9A1 LEU 406 HD13 -0.03 -0.02 -0.14 -0.04 0.93 0.70 3lw9A1 LEU 406 HD23 -0.01 -0.06 -0.38 -0.04 0.89 0.40 3lw9A1 ASP 407 H -0.02 0.14 0.19 -0.55 8.40 8.16 3lw9A1 ASP 407 HA -0.02 0.02 0.48 -0.75 4.63 4.37 3lw9A1 ASP 407 HB2 -0.04 0.05 0.03 -0.04 2.71 2.72 3lw9A1 ASP 407 HB3 -0.03 -0.07 0.15 -0.04 2.70 2.72 3lw9A1 ASP 408 H -0.01 0.09 0.18 -0.55 8.40 8.10 3lw9A1 ASP 408 HA 0.03 0.03 0.46 -0.75 4.63 4.40 3lw9A1 ASP 408 HB2 0.01 0.01 0.16 -0.04 2.71 2.84 3lw9A1 ASP 408 HB3 0.00 0.05 0.07 -0.04 2.70 2.78 3lw9A1 ASN 409 H 0.23 0.06 0.22 -0.55 8.53 8.50 3lw9A1 ASN 409 HA -0.35 0.10 0.47 -0.75 4.76 4.23 3lw9A1 ASN 409 HB2 -0.40 0.24 -0.19 -0.04 2.88 2.49 3lw9A1 ASN 409 HB3 -0.96 -0.02 0.00 -0.04 2.79 1.78 3lw9A1 ASN 409 HD21 0.06 -0.02 -0.07 -0.04 7.03 6.96 3lw9A1 ASN 409 HD22 -0.06 0.13 -0.19 -0.04 7.74 7.58 3lw9A1 SER 410 H 0.01 0.19 -0.27 -0.55 8.46 7.83 3lw9A1 SER 410 HA -0.15 0.37 1.03 -0.75 4.49 4.99 3lw9A1 SER 410 HB2 -0.04 0.03 -0.06 -0.04 3.95 3.84 3lw9A1 SER 410 HB3 -0.07 -0.01 -0.03 -0.04 3.93 3.77 3lw9A1 ILE 411 H -0.03 0.61 0.30 -0.55 8.25 8.58 3lw9A1 ILE 411 HA 0.04 0.35 0.85 -0.75 4.18 4.67 3lw9A1 ILE 411 HB 0.23 -0.09 0.04 -0.04 1.89 2.03 3lw9A1 ILE 411 HG12 0.17 -0.00 -0.59 -0.04 1.49 1.02 3lw9A1 ILE 411 HG13 0.13 -0.04 -0.18 -0.04 1.21 1.08 3lw9A1 ILE 411 HG23 0.14 0.01 -0.19 -0.04 0.93 0.85 3lw9A1 ILE 411 HD13 0.29 -0.00 -0.07 -0.04 0.88 1.05 3lw9A1 VAL 412 H -0.03 0.54 0.27 -0.55 8.24 8.47 3lw9A1 VAL 412 HA -0.21 0.26 1.17 -0.75 4.13 4.59 3lw9A1 VAL 412 HB -0.06 -0.08 0.12 -0.04 2.12 2.06 3lw9A1 VAL 412 HG13 -0.09 0.02 -0.14 -0.04 0.97 0.71 3lw9A1 VAL 412 HG23 -0.08 0.00 -0.13 -0.04 0.95 0.70 3lw9A1 LEU 413 H -0.30 0.64 0.33 -0.55 8.37 8.50 3lw9A1 LEU 413 HA -0.03 0.29 1.06 -0.75 4.35 4.92 3lw9A1 LEU 413 HB2 -0.01 -0.01 0.05 -0.04 1.64 1.62 3lw9A1 LEU 413 HB3 -0.20 -0.09 0.26 -0.04 1.64 1.57 3lw9A1 LEU 413 HG -0.03 -0.05 -0.29 -0.04 1.64 1.22 3lw9A1 LEU 413 HD13 0.02 0.04 -0.05 -0.04 0.93 0.91 3lw9A1 LEU 413 HD23 0.09 -0.00 -0.07 -0.04 0.89 0.86 3lw9A1 LEU 414 H -0.03 0.79 0.35 -0.55 8.37 8.93 3lw9A1 LEU 414 HA -0.04 0.31 0.95 -0.75 4.35 4.82 3lw9A1 LEU 414 HB2 -0.02 -0.08 -0.01 -0.04 1.64 1.50 3lw9A1 LEU 414 HB3 -0.02 -0.04 -0.24 -0.04 1.64 1.29 3lw9A1 LEU 414 HG -0.03 0.04 -0.19 -0.04 1.64 1.42 3lw9A1 LEU 414 HD13 -0.02 -0.00 -0.15 -0.04 0.93 0.72 3lw9A1 LEU 414 HD23 -0.04 0.01 -0.38 -0.04 0.89 0.44 3lw9A1 ILE 415 H -0.03 0.67 0.20 -0.55 8.25 8.54 3lw9A1 ILE 415 HA -0.02 0.19 0.78 -0.75 4.18 4.38 3lw9A1 ILE 415 HB -0.02 0.02 0.06 -0.04 1.89 1.91 3lw9A1 ILE 415 HG12 -0.02 0.10 0.13 -0.04 1.49 1.66 3lw9A1 ILE 415 HG13 -0.02 -0.08 -0.35 -0.04 1.21 0.72 3lw9A1 ILE 415 HG23 -0.02 0.01 -0.13 -0.04 0.93 0.75 3lw9A1 ILE 415 HD13 -0.04 0.01 -0.04 -0.04 0.88 0.77 3lw9A1 ASN 416 H -0.02 0.32 0.08 -0.55 8.53 8.37 3lw9A1 ASN 416 HA -0.01 0.06 0.29 -0.75 4.76 4.35 3lw9A1 ASN 416 HB2 -0.01 -0.02 -0.15 -0.04 2.88 2.66 3lw9A1 ASN 416 HB3 -0.01 0.11 0.20 -0.04 2.79 3.05 3lw9A1 ASN 416 HD21 -0.01 -0.01 0.03 -0.04 7.03 7.00 3lw9A1 ASN 416 HD22 -0.01 0.02 0.06 -0.04 7.74 7.77 3lw9A1 GLU 417 H -0.01 0.07 -0.36 -0.55 8.60 7.75 3lw9A1 GLU 417 HA -0.02 -0.04 0.11 -0.75 4.29 3.59 3lw9A1 GLU 417 HB2 -0.01 0.22 0.03 -0.04 2.09 2.29 3lw9A1 GLU 417 HB3 -0.01 -0.03 0.15 -0.04 1.99 2.06 3lw9A1 GLU 417 HG2 -0.01 -0.05 -0.26 -0.04 2.34 1.98 3lw9A1 GLU 417 HG3 -0.01 0.02 -0.08 -0.04 2.34 2.22 3lw9A1 ILE 418 H -0.02 0.42 -0.54 -0.55 8.25 7.56 3lw9A1 ILE 418 HA -0.02 0.10 0.82 -0.75 4.18 4.33 3lw9A1 ILE 418 HB -0.02 0.13 0.09 -0.04 1.89 2.05 3lw9A1 ILE 418 HG12 -0.01 -0.04 -0.03 -0.04 1.49 1.37 3lw9A1 ILE 418 HG13 -0.01 0.03 -0.32 -0.04 1.21 0.86 3lw9A1 ILE 418 HG23 -0.02 0.03 -0.08 -0.04 0.93 0.82 3lw9A1 ILE 418 HD13 -0.01 -0.00 -0.00 -0.04 0.88 0.83 3lw9A1 ARG 419 H -0.03 0.13 0.11 -0.55 8.46 8.12 3lw9A1 ARG 419 HA -0.05 0.08 0.56 -0.75 4.34 4.17 3lw9A1 ARG 419 HB2 -0.04 0.01 0.07 -0.04 1.90 1.90 3lw9A1 ARG 419 HB3 -0.06 -0.01 -0.08 -0.04 1.80 1.61 3lw9A1 ARG 419 HG2 -0.05 -0.02 -0.06 -0.04 1.67 1.50 3lw9A1 ARG 419 HG3 -0.03 0.00 0.02 -0.04 1.67 1.62 3lw9A1 ARG 419 HD2 -0.03 0.01 -0.01 -0.04 3.22 3.15 3lw9A1 ARG 419 HD3 -0.05 -0.01 -0.06 -0.04 3.22 3.07 3lw9A1 VAL 420 H -0.08 0.67 0.44 -0.55 8.24 8.72 3lw9A1 VAL 420 HA -0.04 0.16 0.79 -0.75 4.13 4.29 3lw9A1 VAL 420 HB -0.06 -0.00 0.10 -0.04 2.12 2.12 3lw9A1 VAL 420 HG13 -0.02 -0.01 -0.11 -0.04 0.97 0.79 3lw9A1 VAL 420 HG23 -0.03 0.01 -0.08 -0.04 0.95 0.81 3lw9A1 GLU 421 H -0.19 0.28 0.33 -0.55 8.60 8.47 3lw9A1 GLU 421 HA -0.15 0.11 0.61 -0.75 4.29 4.11 3lw9A1 GLU 421 HB2 -0.07 0.16 -0.29 -0.04 2.09 1.84 3lw9A1 GLU 421 HB3 -0.34 -0.07 -0.10 -0.04 1.99 1.44 3lw9A1 GLU 421 HG2 0.14 -0.00 -0.07 -0.04 2.34 2.37 3lw9A1 GLU 421 HG3 -0.38 0.02 -0.23 -0.04 2.34 1.71 3lw9A1 GLN 422 H -0.21 0.23 0.16 -0.55 8.47 8.11 3lw9A1 GLN 422 HA -0.39 0.28 1.13 -0.75 4.36 4.63 3lw9A1 GLN 422 HB2 -0.13 -0.04 0.02 -0.04 2.15 1.95 3lw9A1 GLN 422 HB3 -0.10 -0.02 0.12 -0.04 2.02 1.97 3lw9A1 GLN 422 HG2 -0.10 0.03 -0.18 -0.04 2.40 2.10 3lw9A1 GLN 422 HG3 -0.12 0.10 -0.03 -0.04 2.39 2.29 3lw9A1 GLN 422 HE21 -0.05 -0.02 -0.07 -0.04 6.97 6.80 3lw9A1 GLN 422 HE22 -0.07 0.03 -0.09 -0.04 7.69 7.52 3lw9A1 PHE 423 H -0.28 0.70 0.33 -0.55 8.34 8.54 3lw9A1 PHE 423 HA -0.09 0.19 0.89 -0.75 4.62 4.85 3lw9A1 PHE 423 HB2 -0.09 -0.07 -0.04 -0.04 3.15 2.90 3lw9A1 PHE 423 HB3 -0.10 0.03 -0.08 -0.04 3.06 2.87 3lw9A1 PHE 423 HD2 -0.04 0.01 -0.15 -0.04 7.28 7.06 3lw9A1 PHE 423 HE2 -0.04 0.03 -0.16 -0.04 7.38 7.17 3lw9A1 PHE 423 HZ -0.05 0.03 -0.19 -0.04 7.32 7.07 3lw9A1 THR 424 H -0.11 0.23 0.09 -0.55 8.28 7.94 3lw9A1 THR 424 HA -0.39 0.41 1.01 -0.75 4.39 4.67 3lw9A1 THR 424 HB -1.26 -0.04 0.11 -0.04 4.32 3.09 3lw9A1 THR 424 HG23 -0.75 0.00 -0.11 -0.04 1.22 0.32 3lw9A1 VAL 425 H -0.56 0.62 0.05 -0.55 8.24 7.80 3lw9A1 VAL 425 HA -0.47 0.16 0.75 -0.75 4.13 3.82 3lw9A1 VAL 425 HB -0.44 -0.03 -0.13 -0.04 2.12 1.49 3lw9A1 VAL 425 HG13 -0.39 -0.02 -0.26 -0.04 0.97 0.25 3lw9A1 VAL 425 HG23 0.01 0.00 -0.29 -0.04 0.95 0.64 3lw9A1 TYR 426 H -2.06 0.25 -0.02 -0.55 8.29 5.91 3lw9A1 TYR 426 HA -0.58 0.11 0.80 -0.75 4.56 4.14 3lw9A1 TYR 426 HB2 -1.37 0.05 0.10 -0.04 3.06 1.80 3lw9A1 TYR 426 HB3 -0.44 -0.08 -0.01 -0.04 2.98 2.40 3lw9A1 TYR 426 HD2 -1.31 -0.02 -0.10 -0.04 7.15 5.68 3lw9A1 TYR 426 HE2 -0.25 0.03 -0.16 -0.04 6.85 6.43 3lw9A1 PHE 427 H -0.28 0.22 0.14 -0.55 8.34 7.88 3lw9A1 PHE 427 HA 0.03 0.04 0.16 -0.75 4.62 4.09 3lw9A1 PHE 427 HB2 -0.03 -0.04 0.10 -0.04 3.15 3.14 3lw9A1 PHE 427 HB3 0.01 0.04 0.02 -0.04 3.06 3.10 3lw9A1 PHE 427 HD2 -0.03 -0.06 0.05 -0.04 7.28 7.19 3lw9A1 PHE 427 HE2 -0.04 -0.03 -0.01 -0.04 7.38 7.27 3lw9A1 PHE 427 HZ -0.02 0.07 -0.09 -0.04 7.32 7.23 3lw9A1 ASP 428 H 0.08 0.01 -0.31 -0.55 8.40 7.63 3lw9A1 ASP 428 HA 0.11 0.24 0.86 -0.75 4.63 5.09 3lw9A1 ASP 428 HB2 0.01 -0.02 0.02 -0.04 2.71 2.68 3lw9A1 ASP 428 HB3 -0.04 0.00 0.16 -0.04 2.70 2.78 3lw9A1 LEU 429 H 0.09 0.52 -0.30 -0.55 8.37 8.14 3lw9A1 LEU 429 HA -0.02 0.14 0.70 -0.75 4.35 4.42 3lw9A1 LEU 429 HB2 0.18 0.02 0.05 -0.04 1.64 1.85 3lw9A1 LEU 429 HB3 0.28 0.11 0.05 -0.04 1.64 2.04 3lw9A1 LEU 429 HG -0.04 -0.17 -0.25 -0.04 1.64 1.14 3lw9A1 LEU 429 HD13 -0.30 0.00 -0.16 -0.04 0.93 0.42 3lw9A1 LEU 429 HD23 -0.06 0.01 -0.33 -0.04 0.89 0.47 3lw9A1 ARG 431 HA -0.80 0.00 0.42 -0.75 4.34 3.21 3lw9A1 ARG 431 HB2 -1.92 -0.07 0.02 -0.04 1.90 -0.10 3lw9A1 ARG 431 HB3 -0.53 -0.05 0.10 -0.04 1.80 1.28 3lw9A1 ARG 431 HG2 -0.31 0.01 -0.46 -0.04 1.67 0.87 3lw9A1 ARG 431 HG3 -0.75 0.03 -0.03 -0.04 1.67 0.88 3lw9A1 ARG 431 HD2 -0.35 -0.03 -0.05 -0.04 3.22 2.74 3lw9A1 ARG 431 HD3 -0.26 -0.03 -0.07 -0.04 3.22 2.83 3lw9A1 VAL 432 H -0.14 0.67 0.28 -0.55 8.24 8.50 3lw9A1 VAL 432 HA 0.02 0.15 0.76 -0.75 4.13 4.31 3lw9A1 VAL 432 HB 0.20 -0.02 0.15 -0.04 2.12 2.41 3lw9A1 VAL 432 HG13 0.03 -0.02 -0.17 -0.04 0.97 0.77 3lw9A1 VAL 432 HG23 0.05 -0.01 -0.12 -0.04 0.95 0.82 3lw9A1 VAL 433 H 0.00 0.64 0.29 -0.55 8.24 8.63 3lw9A1 VAL 433 HA -0.02 0.02 0.28 -0.75 4.13 3.66 3lw9A1 VAL 433 HB -0.00 0.00 0.09 -0.04 2.12 2.17 3lw9A1 VAL 433 HG13 -0.04 -0.00 -0.08 -0.04 0.97 0.80 3lw9A1 VAL 433 HG23 -0.09 0.02 -0.09 -0.04 0.95 0.75 3lw9A1 ASN 434 H 0.10 0.10 -0.03 -0.55 8.53 8.15 3lw9A1 ASN 434 HA 0.06 0.23 0.86 -0.75 4.76 5.16 3lw9A1 ASN 434 HB2 0.01 0.04 0.17 -0.04 2.88 3.05 3lw9A1 ASN 434 HB3 0.02 0.01 0.06 -0.04 2.79 2.83 3lw9A1 ASN 434 HD21 -0.11 0.36 0.24 -0.04 7.03 7.48 3lw9A1 ASN 434 HD22 -0.07 -0.01 0.09 -0.04 7.74 7.71 3lw9A1 TYR 435 H 0.18 0.36 -0.41 -0.55 8.29 7.87 3lw9A1 TYR 435 HA -0.03 -0.06 0.31 -0.75 4.56 4.03 3lw9A1 TYR 435 HB2 -0.08 0.17 0.12 -0.04 3.06 3.23 3lw9A1 TYR 435 HB3 -0.26 0.02 0.05 -0.04 2.98 2.74 3lw9A1 TYR 435 HD2 -0.56 -0.01 -0.19 -0.04 7.15 6.34 3lw9A1 TYR 435 HE2 -0.36 -0.03 -0.17 -0.04 6.85 6.25 3lw9A1 SER 436 H -0.69 0.17 0.26 -0.55 8.46 7.66 3lw9A1 SER 436 HA -0.26 0.18 0.57 -0.75 4.49 4.22 3lw9A1 SER 436 HB2 -0.11 -0.02 0.16 -0.04 3.95 3.94 3lw9A1 SER 436 HB3 -0.05 0.23 -0.06 -0.04 3.93 4.00 3lw9A1 ASP 437 H -0.19 0.24 0.14 -0.55 8.40 8.03 3lw9A1 ASP 437 HA -0.17 0.09 0.42 -0.75 4.63 4.22 3lw9A1 ASP 437 HB2 -0.09 0.02 0.09 -0.04 2.71 2.69 3lw9A1 ASP 437 HB3 -0.07 0.03 0.07 -0.04 2.70 2.69 3lw9A1 GLU 438 H -0.19 0.09 -0.38 -0.55 8.60 7.57 3lw9A1 GLU 438 HA -0.27 0.06 0.41 -0.75 4.29 3.74 3lw9A1 GLU 438 HB2 -0.13 -0.01 0.05 -0.04 2.09 1.96 3lw9A1 GLU 438 HB3 -0.04 0.06 -0.05 -0.04 1.99 1.91 3lw9A1 GLU 438 HG2 -0.39 0.07 -0.10 -0.04 2.34 1.87 3lw9A1 GLU 438 HG3 -0.48 -0.04 0.06 -0.04 2.34 1.84 3lw9A1 VAL 439 H -0.35 0.38 -0.23 -0.55 8.24 7.48 3lw9A1 VAL 439 HA 0.02 0.06 0.42 -0.75 4.13 3.88 3lw9A1 VAL 439 HB -0.35 0.05 0.10 -0.04 2.12 1.88 3lw9A1 VAL 439 HG13 0.05 0.05 -0.17 -0.04 0.97 0.85 3lw9A1 VAL 439 HG23 -0.73 -0.01 0.06 -0.04 0.95 0.23 3lw9A1 VAL 440 H -0.12 0.28 -0.23 -0.55 8.24 7.63 3lw9A1 VAL 440 HA 0.01 0.23 0.42 -0.75 4.13 4.04 3lw9A1 VAL 440 HB -0.04 0.15 0.17 -0.04 2.12 2.37 3lw9A1 VAL 440 HG13 -0.00 -0.02 -0.11 -0.04 0.97 0.80 3lw9A1 VAL 440 HG23 0.08 -0.01 0.09 -0.04 0.95 1.07 3lw9A1 SER 441 H -0.24 0.25 -0.20 -0.55 8.46 7.73 3lw9A1 SER 441 HA -0.10 0.03 0.42 -0.75 4.49 4.09 3lw9A1 SER 441 HB2 -0.18 -0.04 0.11 -0.04 3.95 3.80 3lw9A1 SER 441 HB3 -0.23 -0.07 0.13 -0.04 3.93 3.72 3lw9A1 PHE 442 H -0.19 0.39 -0.44 -0.55 8.34 7.55 3lw9A1 PHE 442 HA 0.00 0.10 0.69 -0.75 4.62 4.66 3lw9A1 PHE 442 HB2 -0.03 0.18 0.12 -0.04 3.15 3.39 3lw9A1 PHE 442 HB3 -0.00 -0.06 0.12 -0.04 3.06 3.07 3lw9A1 PHE 442 HD2 -0.01 -0.02 -0.05 -0.04 7.28 7.16 3lw9A1 PHE 442 HE2 0.12 -0.03 -0.12 -0.04 7.38 7.31 3lw9A1 PHE 442 HZ 0.04 -0.01 -0.09 -0.04 7.32 7.22 3lw9A1 GLY 443 H 0.05 0.50 -0.41 -0.55 8.43 8.03 3lw9A1 GLY 443 HA2 0.04 0.02 0.26 -0.51 4.01 3.82 3lw9A1 GLY 443 HA3 0.06 0.07 0.60 -0.51 4.01 4.23 3lw9A1 ILE 444 H 0.07 0.34 -0.07 -0.55 8.25 8.04 3lw9A1 ILE 444 HA 0.05 0.08 0.75 -0.75 4.18 4.31 3lw9A1 ILE 444 HB 0.08 0.11 -0.04 -0.04 1.89 2.00 3lw9A1 ILE 444 HG12 0.05 -0.07 -0.12 -0.04 1.49 1.31 3lw9A1 ILE 444 HG13 0.08 0.11 -0.52 -0.04 1.21 0.84 3lw9A1 ILE 444 HG23 0.06 -0.04 -0.27 -0.04 0.93 0.64 3lw9A1 ILE 444 HD13 0.05 -0.01 -0.06 -0.04 0.88 0.82 3lw9A1 ASN 445 H 0.05 0.18 0.05 -0.55 8.53 8.27 3lw9A1 ASN 445 HA 0.07 0.19 0.85 -0.75 4.76 5.12 3lw9A1 ASN 445 HB2 0.03 -0.05 0.14 -0.04 2.88 2.96 3lw9A1 ASN 445 HB3 0.04 0.06 0.03 -0.04 2.79 2.88 3lw9A1 ASN 445 HD21 0.02 0.01 -0.06 -0.04 7.03 6.96 3lw9A1 ASN 445 HD22 0.02 -0.02 -0.02 -0.04 7.74 7.68 3lw9A1 PRO 446 HA 0.08 0.12 0.54 -0.51 4.44 4.68 3lw9A1 PRO 446 HB2 0.15 0.02 -0.08 -0.04 2.28 2.33 3lw9A1 PRO 446 HB3 0.14 -0.03 -0.05 -0.04 2.02 2.04 3lw9A1 PRO 446 HG2 0.16 0.02 -0.03 -0.04 2.03 2.14 3lw9A1 PRO 446 HG3 0.05 0.02 -0.03 -0.04 2.03 2.03 3lw9A1 PRO 446 HD2 0.12 0.08 0.21 -0.04 3.68 4.04 3lw9A1 PRO 446 HD3 0.18 0.24 0.03 -0.04 3.65 4.06 3lw9A1 THR 447 H 0.03 0.52 0.33 -0.55 8.28 8.61 3lw9A1 THR 447 HA -0.06 0.10 0.76 -0.75 4.39 4.43 3lw9A1 THR 447 HB -0.25 -0.09 0.12 -0.04 4.32 4.06 3lw9A1 THR 447 HG23 -0.65 0.00 -0.13 -0.04 1.22 0.40 3lw9A1 ILE 448 H -0.02 0.20 0.12 -0.55 8.25 8.00 3lw9A1 ILE 448 HA -0.16 0.34 0.92 -0.75 4.18 4.53 3lw9A1 ILE 448 HB -0.05 -0.03 0.06 -0.04 1.89 1.83 3lw9A1 ILE 448 HG12 -0.22 0.00 -0.23 -0.04 1.49 1.01 3lw9A1 ILE 448 HG13 0.01 0.06 -0.40 -0.04 1.21 0.84 3lw9A1 ILE 448 HG23 -0.33 -0.02 -0.21 -0.04 0.93 0.33 3lw9A1 ILE 448 HD13 0.12 -0.00 -0.08 -0.04 0.88 0.87 3lw9A1 HIS 449 H 0.17 0.72 0.36 -0.55 8.41 9.12 3lw9A1 HIS 449 HA 0.08 0.16 0.89 -0.75 4.63 5.01 3lw9A1 HIS 449 HB2 0.26 -0.02 -0.03 -0.04 3.26 3.44 3lw9A1 HIS 449 HB3 0.37 -0.01 0.09 -0.04 3.20 3.61 3lw9A1 HIS 449 HD2 0.10 -0.01 -0.15 -0.04 6.97 6.86 3lw9A1 HIS 449 HE1 0.01 0.01 -0.04 -0.04 7.75 7.69 3lw9A1 GLN 450 H -0.35 0.20 0.11 -0.55 8.47 7.89 3lw9A1 GLN 450 HA -0.17 0.33 1.11 -0.75 4.36 4.87 3lw9A1 GLN 450 HB2 -0.11 -0.05 0.07 -0.04 2.15 2.02 3lw9A1 GLN 450 HB3 -0.10 0.05 -0.14 -0.04 2.02 1.79 3lw9A1 GLN 450 HG2 -0.15 0.08 -0.13 -0.04 2.40 2.16 3lw9A1 GLN 450 HG3 -0.10 -0.06 -0.26 -0.04 2.39 1.92 3lw9A1 GLN 450 HE21 -0.03 -0.01 -0.12 -0.04 6.97 6.77 3lw9A1 GLN 450 HE22 -0.06 0.09 -0.23 -0.04 7.69 7.45 3lw9A1 GLN 451 H -0.03 0.74 0.12 -0.55 8.47 8.75 3lw9A1 GLN 451 HA -0.03 0.09 0.82 -0.75 4.36 4.49 3lw9A1 GLN 451 HB2 0.18 -0.03 -0.12 -0.04 2.15 2.14 3lw9A1 GLN 451 HB3 0.24 -0.02 0.13 -0.04 2.02 2.33 3lw9A1 GLN 451 HG2 0.12 -0.01 0.02 -0.04 2.40 2.49 3lw9A1 GLN 451 HG3 0.10 0.03 0.07 -0.04 2.39 2.55 3lw9A1 GLN 451 HE21 0.18 -0.06 0.03 -0.04 6.97 7.07 3lw9A1 GLN 451 HE22 0.20 -0.01 0.00 -0.04 7.69 7.84 3lw9A1 GLY 452 H -0.00 0.18 0.06 -0.55 8.43 8.12 3lw9A1 GLY 452 HA2 0.01 0.05 0.34 -0.51 4.01 3.90 3lw9A1 GLY 452 HA3 0.03 0.02 0.51 -0.51 4.01 4.06 3lw9A1 SER 453 H 0.01 0.15 0.26 -0.55 8.46 8.34 3lw9A1 SER 453 HA -0.01 0.16 0.74 -0.75 4.49 4.62 3lw9A1 SER 453 HB2 -0.00 0.01 0.11 -0.04 3.95 4.03 3lw9A1 SER 453 HB3 0.00 0.00 0.07 -0.04 3.93 3.97 3lw9A1 SER 454 H -0.02 0.37 -0.03 -0.55 8.46 8.25 3lw9A1 SER 454 HA -0.13 0.13 0.66 -0.75 4.49 4.39 3lw9A1 SER 454 HB2 -0.08 -0.00 0.08 -0.04 3.95 3.90 3lw9A1 SER 454 HB3 -0.26 0.05 0.05 -0.04 3.93 3.73 3lw9A1 GLN 455 H -0.24 0.21 0.22 -0.55 8.47 8.11 3lw9A1 GLN 455 HA -0.32 0.27 1.06 -0.75 4.36 4.61 3lw9A1 GLN 455 HB2 -0.07 -0.02 0.05 -0.04 2.15 2.08 3lw9A1 GLN 455 HB3 -0.72 -0.01 -0.08 -0.04 2.02 1.16 3lw9A1 GLN 455 HG2 -0.16 0.02 -0.13 -0.04 2.40 2.09 3lw9A1 GLN 455 HG3 -0.09 0.02 -0.23 -0.04 2.39 2.06 3lw9A1 GLN 455 HE21 0.04 -0.02 -0.08 -0.04 6.97 6.87 3lw9A1 GLN 455 HE22 -0.07 -0.00 -0.12 -0.04 7.69 7.46 3lw9A1 TYR 456 H -0.19 0.69 0.35 -0.55 8.29 8.59 3lw9A1 TYR 456 HA -0.07 0.17 0.88 -0.75 4.56 4.78 3lw9A1 TYR 456 HB2 0.31 -0.06 0.10 -0.04 3.06 3.37 3lw9A1 TYR 456 HB3 0.08 0.01 0.00 -0.04 2.98 3.04 3lw9A1 TYR 456 HD2 0.09 0.06 -0.10 -0.04 7.15 7.16 3lw9A1 TYR 456 HE2 0.08 0.01 -0.07 -0.04 6.85 6.83 3lw9A1 PHE 457 H 0.04 0.27 0.19 -0.55 8.34 8.29 3lw9A1 PHE 457 HA -0.04 0.27 0.87 -0.75 4.62 4.97 3lw9A1 PHE 457 HB2 -0.30 0.06 0.16 -0.04 3.15 3.03 3lw9A1 PHE 457 HB3 -0.56 -0.01 -0.03 -0.04 3.06 2.42 3lw9A1 PHE 457 HD2 -0.40 0.05 -0.08 -0.04 7.28 6.81 3lw9A1 PHE 457 HE2 -0.17 0.05 -0.13 -0.04 7.38 7.10 3lw9A1 PHE 457 HZ -0.09 0.01 -0.11 -0.04 7.32 7.08 3lw9A1 TRP 458 H 0.26 0.64 0.38 -0.55 7.97 8.69 3lw9A1 TRP 458 HA 0.06 0.14 1.00 -0.75 4.62 5.06 3lw9A1 TRP 458 HB2 -0.20 -0.01 0.08 -0.04 3.23 3.06 3lw9A1 TRP 458 HB3 -0.05 -0.03 0.05 -0.04 3.23 3.16 3lw9A1 TRP 458 HD1 0.05 0.20 -0.27 -0.04 7.22 7.16 3lw9A1 TRP 458 HE1 0.16 0.05 -0.15 -0.04 10.20 10.22 3lw9A1 TRP 458 HE3 0.08 -0.10 -0.29 -0.04 7.59 7.24 3lw9A1 TRP 458 HZ2 -0.05 0.13 0.01 -0.04 7.44 7.49 3lw9A1 TRP 458 HZ3 0.05 0.10 -0.34 -0.04 7.13 6.89 3lw9A1 TRP 458 HH2 -0.05 -0.02 -0.06 -0.04 7.19 7.02 3lw9A1 VAL 459 H 0.22 0.30 0.24 -0.55 8.24 8.45 3lw9A1 VAL 459 HA 0.08 0.16 0.79 -0.75 4.13 4.41 3lw9A1 VAL 459 HB 0.07 -0.09 0.02 -0.04 2.12 2.08 3lw9A1 VAL 459 HG13 0.09 0.01 -0.36 -0.04 0.97 0.68 3lw9A1 VAL 459 HG23 0.08 0.06 -0.22 -0.04 0.95 0.82 3lw9A1 THR 460 H 0.04 0.14 0.13 -0.55 8.28 8.05 3lw9A1 THR 460 HA -0.04 0.20 0.55 -0.75 4.39 4.34 3lw9A1 THR 460 HB -0.01 0.01 0.20 -0.04 4.32 4.48 3lw9A1 THR 460 HG23 -0.00 0.05 0.07 -0.04 1.22 1.29 3lw9A1 HIS 461 H -0.13 0.26 0.24 -0.55 8.41 8.23 3lw9A1 HIS 461 HA 0.06 0.13 0.48 -0.75 4.63 4.56 3lw9A1 HIS 461 HB2 0.05 -0.05 0.18 -0.04 3.26 3.40 3lw9A1 HIS 461 HB3 0.04 0.05 0.05 -0.04 3.20 3.31 3lw9A1 HIS 461 HD2 0.05 -0.03 0.08 -0.04 6.97 7.03 3lw9A1 HIS 461 HE1 0.12 0.05 -0.09 -0.04 7.75 7.78 3lw9A1 GLU 462 H 0.10 0.07 -0.11 -0.55 8.60 8.11 3lw9A1 GLU 462 HA 0.06 0.13 0.33 -0.75 4.29 4.06 3lw9A1 GLU 462 HB2 0.05 -0.06 0.10 -0.04 2.09 2.14 3lw9A1 GLU 462 HB3 0.04 0.08 -0.08 -0.04 1.99 1.99 3lw9A1 GLU 462 HG2 0.04 0.05 0.04 -0.04 2.34 2.42 3lw9A1 GLU 462 HG3 0.05 -0.02 0.01 -0.04 2.34 2.35 3lw9A1 GLU 463 H 0.05 -0.03 -0.26 -0.55 8.60 7.82 3lw9A1 GLU 463 HA 0.03 0.14 0.52 -0.75 4.29 4.22 3lw9A1 GLU 463 HB2 0.05 -0.04 0.06 -0.04 2.09 2.11 3lw9A1 GLU 463 HB3 0.04 0.06 -0.06 -0.04 1.99 1.99 3lw9A1 GLU 463 HG2 0.04 0.14 -0.00 -0.04 2.34 2.47 3lw9A1 GLU 463 HG3 0.04 -0.10 0.03 -0.04 2.34 2.26 3lw9A1 GLY 464 H 0.08 0.60 -0.25 -0.55 8.43 8.31 3lw9A1 GLY 464 HA2 0.05 -0.00 0.31 -0.51 4.01 3.86 3lw9A1 GLY 464 HA3 0.09 0.08 0.19 -0.51 4.01 3.86 3lw9A1 GLU 465 H 0.05 0.40 -0.23 -0.55 8.60 8.28 3lw9A1 GLU 465 HA 0.02 0.05 0.36 -0.75 4.29 3.97 3lw9A1 GLU 465 HB2 0.03 0.06 0.12 -0.04 2.09 2.26 3lw9A1 GLU 465 HB3 0.01 0.00 0.02 -0.04 1.99 1.98 3lw9A1 GLU 465 HG2 0.04 0.12 0.04 -0.04 2.34 2.50 3lw9A1 GLU 465 HG3 0.02 -0.04 -0.00 -0.04 2.34 2.27 3lw9A1 LYS 466 H 0.01 0.29 -0.23 -0.55 8.42 7.94 3lw9A1 LYS 466 HA -0.03 0.03 0.47 -0.75 4.32 4.04 3lw9A1 LYS 466 HB2 -0.01 0.06 0.18 -0.04 1.87 2.05 3lw9A1 LYS 466 HB3 -0.08 0.01 -0.01 -0.04 1.79 1.68 3lw9A1 LYS 466 HG2 -0.04 -0.00 0.04 -0.04 1.46 1.41 3lw9A1 LYS 466 HG3 -0.01 -0.04 0.03 -0.04 1.46 1.40 3lw9A1 LYS 466 HD2 0.01 -0.01 0.00 -0.04 1.69 1.64 3lw9A1 LYS 466 HD3 -0.01 0.03 -0.00 -0.04 1.68 1.66 3lw9A1 LYS 466 HE2 -0.00 -0.00 -0.01 -0.04 2.99 2.93 3lw9A1 LYS 466 HE3 0.01 -0.00 -0.03 -0.04 2.99 2.93 3lw9A1 LEU 467 H 0.00 0.55 -0.08 -0.55 8.37 8.30 3lw9A1 LEU 467 HA 0.05 0.03 0.33 -0.75 4.35 4.00 3lw9A1 LEU 467 HB2 0.01 0.04 0.05 -0.04 1.64 1.70 3lw9A1 LEU 467 HB3 -0.02 -0.08 -0.01 -0.04 1.64 1.49 3lw9A1 LEU 467 HG -0.03 0.18 0.01 -0.04 1.64 1.76 3lw9A1 LEU 467 HD13 -0.14 -0.04 -0.13 -0.04 0.93 0.57 3lw9A1 LEU 467 HD23 -0.14 -0.00 -0.04 -0.04 0.89 0.67 3lw9A1 ARG 468 H 0.04 0.54 -0.23 -0.55 8.46 8.26 3lw9A1 ARG 468 HA 0.07 0.22 0.50 -0.75 4.34 4.37 3lw9A1 ARG 468 HB2 0.02 0.08 0.10 -0.04 1.90 2.05 3lw9A1 ARG 468 HB3 0.02 -0.06 0.04 -0.04 1.80 1.75 3lw9A1 ARG 468 HG2 0.04 0.03 0.07 -0.04 1.67 1.76 3lw9A1 ARG 468 HG3 0.05 0.06 -0.03 -0.04 1.67 1.71 3lw9A1 ARG 468 HD2 0.02 -0.05 -0.11 -0.04 3.22 3.04 3lw9A1 ARG 468 HD3 0.02 -0.00 -0.01 -0.04 3.22 3.19 3lw9A1 GLU 469 H -0.00 0.39 -0.42 -0.55 8.60 8.02 3lw9A1 GLU 469 HA -0.02 0.08 0.55 -0.75 4.29 4.15 3lw9A1 GLU 469 HB2 -0.05 0.16 0.19 -0.04 2.09 2.35 3lw9A1 GLU 469 HB3 -0.04 -0.10 0.13 -0.04 1.99 1.95 3lw9A1 GLU 469 HG2 -0.01 0.23 0.06 -0.04 2.34 2.57 3lw9A1 GLU 469 HG3 -0.02 -0.11 0.03 -0.04 2.34 2.20 3lw9A1 GLY 471 HA2 -0.10 -0.03 0.18 -0.51 4.01 3.55 3lw9A1 GLY 471 HA3 -0.20 -0.11 0.25 -0.51 4.01 3.45 3lw9A1 TYR 472 H 0.08 0.58 0.20 -0.55 8.29 8.60 3lw9A1 TYR 472 HA -0.01 0.11 0.90 -0.75 4.56 4.80 3lw9A1 TYR 472 HB2 0.00 0.05 -0.19 -0.04 3.06 2.89 3lw9A1 TYR 472 HB3 0.01 -0.12 -0.14 -0.04 2.98 2.69 3lw9A1 TYR 472 HD2 -0.01 0.12 -0.07 -0.04 7.15 7.15 3lw9A1 TYR 472 HE2 0.04 -0.01 -0.02 -0.04 6.85 6.81 3lw9A1 VAL 473 H 0.12 0.06 0.15 -0.55 8.24 8.02 3lw9A1 VAL 473 HA 0.04 0.22 0.92 -0.75 4.13 4.56 3lw9A1 VAL 473 HB 0.02 -0.10 0.13 -0.04 2.12 2.13 3lw9A1 VAL 473 HG13 -0.00 -0.00 -0.15 -0.04 0.97 0.78 3lw9A1 VAL 473 HG23 -0.00 0.04 -0.13 -0.04 0.95 0.82 3lw9A1 LEU 474 H 0.03 0.24 0.18 -0.55 8.37 8.27 3lw9A1 LEU 474 HA -0.00 0.39 1.01 -0.75 4.35 4.99 3lw9A1 LEU 474 HB2 0.04 -0.01 0.03 -0.04 1.64 1.65 3lw9A1 LEU 474 HB3 0.04 0.02 -0.12 -0.04 1.64 1.53 3lw9A1 LEU 474 HG 0.04 0.01 -0.17 -0.04 1.64 1.47 3lw9A1 LEU 474 HD13 0.08 -0.02 -0.53 -0.04 0.93 0.42 3lw9A1 LEU 474 HD23 0.06 -0.01 -0.07 -0.04 0.89 0.83 3lw9A1 ARG 475 H -0.06 0.70 0.33 -0.55 8.46 8.87 3lw9A1 ARG 475 HA 0.00 0.06 0.85 -0.75 4.34 4.51 3lw9A1 ARG 475 HB2 -0.08 -0.01 -0.09 -0.04 1.90 1.68 3lw9A1 ARG 475 HB3 -0.13 0.03 0.11 -0.04 1.80 1.77 3lw9A1 ARG 475 HG2 0.02 0.02 -0.16 -0.04 1.67 1.51 3lw9A1 ARG 475 HG3 -0.00 -0.00 -0.03 -0.04 1.67 1.60 3lw9A1 ARG 475 HD2 -0.12 -0.01 -0.09 -0.04 3.22 2.95 3lw9A1 ARG 475 HD3 0.00 0.02 -0.45 -0.04 3.22 2.75 3lw9A1 ASN 476 H 0.06 0.07 0.13 -0.55 8.53 8.24 3lw9A1 ASN 476 HA 0.18 0.28 0.51 -0.75 4.76 4.98 3lw9A1 ASN 476 HB2 0.15 -0.01 0.18 -0.04 2.88 3.16 3lw9A1 ASN 476 HB3 0.08 0.09 0.08 -0.04 2.79 3.00 3lw9A1 ASN 476 HD21 0.05 0.04 0.03 -0.04 7.03 7.11 3lw9A1 ASN 476 HD22 0.04 0.09 0.04 -0.04 7.74 7.86 3lw9A1 ALA 477 H 0.27 0.29 0.19 -0.55 8.40 8.60 3lw9A1 ALA 477 HA 0.44 0.12 0.21 -0.75 4.34 4.35 3lw9A1 ALA 477 HB3 0.17 0.08 -0.07 -0.04 1.41 1.54 3lw9A1 LEU 478 H 0.17 0.13 -0.14 -0.55 8.37 7.99 3lw9A1 LEU 478 HA 0.16 0.08 0.43 -0.75 4.35 4.28 3lw9A1 LEU 478 HB2 0.11 0.02 0.06 -0.04 1.64 1.78 3lw9A1 LEU 478 HB3 0.12 0.08 0.02 -0.04 1.64 1.82 3lw9A1 LEU 478 HG 0.16 -0.01 0.03 -0.04 1.64 1.78 3lw9A1 LEU 478 HD13 0.09 0.03 -0.01 -0.04 0.93 0.99 3lw9A1 LEU 478 HD23 0.26 -0.02 -0.12 -0.04 0.89 0.96 3lw9A1 ASP 479 H 0.12 0.08 -0.25 -0.55 8.40 7.80 3lw9A1 ASP 479 HA 0.15 0.11 0.48 -0.75 4.63 4.61 3lw9A1 ASP 479 HB2 0.07 0.02 0.09 -0.04 2.71 2.85 3lw9A1 ASP 479 HB3 0.08 0.06 0.01 -0.04 2.70 2.81 3lw9A1 GLU 480 H 0.13 0.42 -0.32 -0.55 8.60 8.28 3lw9A1 GLU 480 HA 0.09 0.06 0.45 -0.75 4.29 4.14 3lw9A1 GLU 480 HB2 -0.02 0.10 -0.02 -0.04 2.09 2.11 3lw9A1 GLU 480 HB3 0.27 0.03 0.05 -0.04 1.99 2.30 3lw9A1 GLU 480 HG2 0.14 -0.00 -0.06 -0.04 2.34 2.37 3lw9A1 GLU 480 HG3 0.14 -0.04 -0.21 -0.04 2.34 2.18 3lw9A1 LEU 481 H 0.11 0.61 -0.13 -0.55 8.37 8.41 3lw9A1 LEU 481 HA -0.13 -0.01 0.40 -0.75 4.35 3.86 3lw9A1 LEU 481 HB2 0.05 0.01 0.05 -0.04 1.64 1.71 3lw9A1 LEU 481 HB3 0.11 0.11 0.12 -0.04 1.64 1.94 3lw9A1 LEU 481 HG 0.06 0.03 -0.21 -0.04 1.64 1.49 3lw9A1 LEU 481 HD13 0.04 -0.02 -0.09 -0.04 0.93 0.82 3lw9A1 LEU 481 HD23 0.18 -0.01 -0.10 -0.04 0.89 0.92 3lw9A1 TYR 482 H 0.19 0.57 -0.19 -0.55 8.29 8.31 3lw9A1 TYR 482 HA 0.02 0.02 0.37 -0.75 4.56 4.22 3lw9A1 TYR 482 HB2 0.07 0.01 0.06 -0.04 3.06 3.16 3lw9A1 TYR 482 HB3 0.08 0.09 0.14 -0.04 2.98 3.25 3lw9A1 TYR 482 HD2 0.11 0.04 -0.09 -0.04 7.15 7.17 3lw9A1 TYR 482 HE2 0.25 0.00 -0.11 -0.04 6.85 6.95 3lw9A1 HIS 483 H 0.17 0.48 -0.27 -0.55 8.41 8.25 3lw9A1 HIS 483 HA -0.20 0.00 0.36 -0.75 4.63 4.03 3lw9A1 HIS 483 HB2 0.04 0.02 0.10 -0.04 3.26 3.38 3lw9A1 HIS 483 HB3 -0.03 0.09 0.21 -0.04 3.20 3.43 3lw9A1 HIS 483 HD2 -0.04 0.01 -0.09 -0.04 6.97 6.80 3lw9A1 HIS 483 HE1 0.03 0.01 -0.03 -0.04 7.75 7.72 3lw9A1 CYS 484 H -0.20 0.65 -0.19 -0.55 8.50 8.21 3lw9A1 CYS 484 HA -0.40 -0.01 0.25 -0.75 4.58 3.67 3lw9A1 CYS 484 HB2 -0.92 0.13 0.13 -0.04 2.97 2.27 3lw9A1 CYS 484 HB3 -1.41 -0.08 -0.02 -0.04 2.97 1.42 3lw9A1 LEU 485 H -0.41 0.52 -0.23 -0.55 8.37 7.71 3lw9A1 LEU 485 HA -0.06 -0.03 0.32 -0.75 4.35 3.82 3lw9A1 LEU 485 HB2 -0.10 -0.01 0.04 -0.04 1.64 1.53 3lw9A1 LEU 485 HB3 -0.17 0.15 0.14 -0.04 1.64 1.72 3lw9A1 LEU 485 HG -0.14 0.00 -0.17 -0.04 1.64 1.30 3lw9A1 LEU 485 HD13 0.05 -0.02 -0.04 -0.04 0.93 0.88 3lw9A1 LEU 485 HD23 0.01 0.00 -0.08 -0.04 0.89 0.79 3lw9A1 ALA 486 H -0.36 0.67 -0.06 -0.55 8.40 8.10 3lw9A1 ALA 486 HA 0.03 -0.02 0.39 -0.75 4.34 3.99 3lw9A1 ALA 486 HB3 -0.15 0.02 0.08 -0.04 1.41 1.32 3lw9A1 VAL 487 H -0.28 0.64 -0.18 -0.55 8.24 7.87 3lw9A1 VAL 487 HA -0.08 0.02 0.42 -0.75 4.13 3.73 3lw9A1 VAL 487 HB -0.26 0.11 0.11 -0.04 2.12 2.04 3lw9A1 VAL 487 HG13 -0.03 -0.02 -0.11 -0.04 0.97 0.77 3lw9A1 VAL 487 HG23 -0.42 0.02 -0.01 -0.04 0.95 0.50 3lw9A1 THR 488 H -0.07 0.55 -0.15 -0.55 8.28 8.06 3lw9A1 THR 488 HA 0.04 -0.01 0.36 -0.75 4.39 4.02 3lw9A1 THR 488 HB 0.10 0.12 0.14 -0.04 4.32 4.64 3lw9A1 THR 488 HG23 0.07 -0.03 -0.13 -0.04 1.22 1.09 3lw9A1 LEU 489 H -0.03 0.65 -0.08 -0.55 8.37 8.36 3lw9A1 LEU 489 HA -0.02 -0.00 0.44 -0.75 4.35 4.02 3lw9A1 LEU 489 HB2 -0.03 0.07 0.14 -0.04 1.64 1.78 3lw9A1 LEU 489 HB3 -0.04 -0.03 0.04 -0.04 1.64 1.57 3lw9A1 LEU 489 HG -0.09 0.19 0.02 -0.04 1.64 1.72 3lw9A1 LEU 489 HD13 -0.40 -0.01 -0.08 -0.04 0.93 0.40 3lw9A1 LEU 489 HD23 -0.06 -0.02 -0.05 -0.04 0.89 0.71 3lw9A1 ALA 490 H -0.04 0.71 -0.10 -0.55 8.40 8.43 3lw9A1 ALA 490 HA -0.03 -0.03 0.31 -0.75 4.34 3.84 3lw9A1 ALA 490 HB3 -0.04 0.01 0.12 -0.04 1.41 1.45 3lw9A1 ARG 491 H 0.00 0.68 -0.11 -0.55 8.46 8.49 3lw9A1 ARG 491 HA 0.03 -0.01 0.48 -0.75 4.34 4.09 3lw9A1 ARG 491 HB2 0.03 0.03 0.12 -0.04 1.90 2.03 3lw9A1 ARG 491 HB3 0.03 0.10 0.13 -0.04 1.80 2.02 3lw9A1 ARG 491 HG2 0.04 -0.02 -0.22 -0.04 1.67 1.43 3lw9A1 ARG 491 HG3 0.04 -0.05 0.06 -0.04 1.67 1.67 3lw9A1 ARG 491 HD2 0.04 -0.03 -0.02 -0.04 3.22 3.17 3lw9A1 ARG 491 HD3 0.04 -0.02 -0.00 -0.04 3.22 3.20 3lw9A1 ASN 492 H 0.03 0.56 -0.16 -0.55 8.53 8.42 3lw9A1 ASN 492 HA 0.06 -0.01 0.51 -0.75 4.76 4.57 3lw9A1 ASN 492 HB2 0.02 0.18 0.22 -0.04 2.88 3.25 3lw9A1 ASN 492 HB3 0.03 -0.06 0.03 -0.04 2.79 2.75 3lw9A1 ASN 492 HD21 0.02 -0.06 0.01 -0.04 7.03 6.95 3lw9A1 ASN 492 HD22 0.02 0.50 0.08 -0.04 7.74 8.30 3lw9A1 VAL 493 H 0.05 0.57 -0.04 -0.55 8.24 8.27 3lw9A1 VAL 493 HA 0.17 0.00 0.55 -0.75 4.13 4.09 3lw9A1 VAL 493 HB 0.05 0.10 0.12 -0.04 2.12 2.35 3lw9A1 VAL 493 HG13 0.21 -0.02 -0.06 -0.04 0.97 1.06 3lw9A1 VAL 493 HG23 0.03 0.05 0.02 -0.04 0.95 1.01 3lw9A1 ASN 494 H 0.07 0.64 -0.08 -0.55 8.53 8.62 3lw9A1 ASN 494 HA 0.09 -0.00 0.46 -0.75 4.76 4.55 3lw9A1 ASN 494 HB2 0.05 0.15 0.22 -0.04 2.88 3.26 3lw9A1 ASN 494 HB3 0.05 -0.06 0.01 -0.04 2.79 2.75 3lw9A1 ASN 494 HD21 -0.01 -0.08 -0.00 -0.04 7.03 6.90 3lw9A1 ASN 494 HD22 0.01 0.48 0.04 -0.04 7.74 8.23 3lw9A1 GLU 495 H 0.10 0.52 -0.14 -0.55 8.60 8.53 3lw9A1 GLU 495 HA 0.08 0.01 0.45 -0.75 4.29 4.07 3lw9A1 GLU 495 HB2 0.09 0.12 0.15 -0.04 2.09 2.41 3lw9A1 GLU 495 HB3 0.06 -0.06 0.03 -0.04 1.99 1.98 3lw9A1 GLU 495 HG2 0.05 -0.06 0.04 -0.04 2.34 2.33 3lw9A1 GLU 495 HG3 0.06 0.26 0.12 -0.04 2.34 2.73 3lw9A1 TYR 496 H 0.24 0.62 -0.06 -0.55 8.29 8.54 3lw9A1 TYR 496 HA 0.01 -0.00 0.61 -0.75 4.56 4.42 3lw9A1 TYR 496 HB2 0.03 0.05 0.16 -0.04 3.06 3.25 3lw9A1 TYR 496 HB3 0.09 0.15 0.21 -0.04 2.98 3.39 3lw9A1 TYR 496 HD2 -0.19 0.02 -0.08 -0.04 7.15 6.87 3lw9A1 TYR 496 HE2 -0.19 -0.01 -0.02 -0.04 6.85 6.59 3lw9A1 PHE 497 H 0.45 0.61 -0.10 -0.55 8.34 8.74 3lw9A1 PHE 497 HA -0.02 0.00 0.50 -0.75 4.62 4.35 3lw9A1 PHE 497 HB2 0.06 0.16 0.20 -0.04 3.15 3.53 3lw9A1 PHE 497 HB3 0.02 -0.05 0.03 -0.04 3.06 3.02 3lw9A1 PHE 497 HD2 0.09 0.14 0.05 -0.04 7.28 7.53 3lw9A1 PHE 497 HE2 0.06 -0.01 -0.00 -0.04 7.38 7.38 3lw9A1 PHE 497 HZ 0.06 -0.01 -0.01 -0.04 7.32 7.32 3lw9A1 GLY 498 H 0.13 0.42 -0.25 -0.55 8.43 8.19 3lw9A1 GLY 498 HA2 0.06 -0.00 0.45 -0.51 4.01 4.00 3lw9A1 GLY 498 HA3 0.05 0.07 0.33 -0.51 4.01 3.95 3lw9A1 ILE 499 H -0.05 0.54 -0.11 -0.55 8.25 8.08 3lw9A1 ILE 499 HA -0.04 0.00 0.48 -0.75 4.18 3.87 3lw9A1 ILE 499 HB -0.22 0.17 0.23 -0.04 1.89 2.03 3lw9A1 ILE 499 HG12 -0.02 -0.06 0.06 -0.04 1.49 1.42 3lw9A1 ILE 499 HG13 -0.02 0.16 0.12 -0.04 1.21 1.43 3lw9A1 ILE 499 HG23 -0.10 -0.02 -0.04 -0.04 0.93 0.73 3lw9A1 ILE 499 HD13 0.00 -0.03 0.00 -0.04 0.88 0.82 3lw9A1 GLN 500 H -0.22 0.40 -0.26 -0.55 8.47 7.85 3lw9A1 GLN 500 HA -0.13 -0.00 0.38 -0.75 4.36 3.85 3lw9A1 GLN 500 HB2 -0.17 0.15 0.18 -0.04 2.15 2.27 3lw9A1 GLN 500 HB3 -0.16 -0.06 0.08 -0.04 2.02 1.83 3lw9A1 GLN 500 HG2 -0.69 0.32 0.12 -0.04 2.40 2.11 3lw9A1 GLN 500 HG3 -0.47 -0.06 0.02 -0.04 2.39 1.84 3lw9A1 GLN 500 HE21 -0.53 -0.06 -0.01 -0.04 6.97 6.33 3lw9A1 GLN 500 HE22 -1.53 0.18 0.07 -0.04 7.69 6.37 3lw9A1 GLU 501 H -0.01 0.52 -0.08 -0.55 8.60 8.49 3lw9A1 GLU 501 HA 0.05 -0.02 0.47 -0.75 4.29 4.03 3lw9A1 GLU 501 HB2 0.05 0.02 0.14 -0.04 2.09 2.26 3lw9A1 GLU 501 HB3 0.04 0.13 0.16 -0.04 1.99 2.27 3lw9A1 GLU 501 HG2 0.05 0.01 -0.14 -0.04 2.34 2.22 3lw9A1 GLU 501 HG3 0.06 -0.05 0.07 -0.04 2.34 2.38 3lw9A1 THR 502 H 0.01 0.52 -0.15 -0.55 8.28 8.10 3lw9A1 THR 502 HA 0.02 0.01 0.52 -0.75 4.39 4.19 3lw9A1 THR 502 HB -0.01 0.12 0.19 -0.04 4.32 4.58 3lw9A1 THR 502 HG23 0.01 -0.03 -0.07 -0.04 1.22 1.09 3lw9A1 LYS 503 H -0.01 0.50 -0.10 -0.55 8.42 8.25 3lw9A1 LYS 503 HA 0.00 -0.00 0.47 -0.75 4.32 4.04 3lw9A1 LYS 503 HB2 -0.01 0.10 0.16 -0.04 1.87 2.07 3lw9A1 LYS 503 HB3 -0.00 -0.08 0.03 -0.04 1.79 1.70 3lw9A1 LYS 503 HG2 -0.02 -0.05 0.03 -0.04 1.46 1.38 3lw9A1 LYS 503 HG3 -0.06 0.15 -0.01 -0.04 1.46 1.51 3lw9A1 LYS 503 HD2 -0.04 -0.02 -0.01 -0.04 1.69 1.59 3lw9A1 LYS 503 HD3 -0.02 -0.03 0.00 -0.04 1.68 1.59 3lw9A1 LYS 503 HE2 -0.03 -0.04 -0.01 -0.04 2.99 2.87 3lw9A1 LYS 503 HE3 -0.05 0.01 -0.03 -0.04 2.99 2.88 3lw9A1 HIS 504 H 0.11 0.45 -0.26 -0.55 8.41 8.17 3lw9A1 HIS 504 HA -0.01 -0.03 0.28 -0.75 4.63 4.12 3lw9A1 HIS 504 HB2 -0.01 0.02 0.11 -0.04 3.26 3.35 3lw9A1 HIS 504 HB3 -0.00 0.18 0.21 -0.04 3.20 3.55 3lw9A1 HIS 504 HD2 0.01 0.02 0.06 -0.04 6.97 7.01 3lw9A1 HIS 504 HE1 0.00 -0.03 0.02 -0.04 7.75 7.70 3lw9A1 LEU 506 HA -0.00 -0.14 0.34 -0.75 4.35 3.80 3lw9A1 LEU 506 HB2 0.01 0.13 0.14 -0.04 1.64 1.88 3lw9A1 LEU 506 HB3 0.02 -0.06 -0.00 -0.04 1.64 1.55 3lw9A1 LEU 506 HG 0.04 -0.04 0.12 -0.04 1.64 1.72 3lw9A1 LEU 506 HD13 0.03 0.03 0.01 -0.04 0.93 0.95 3lw9A1 LEU 506 HD23 0.10 -0.03 0.05 -0.04 0.89 0.97 3lw9A1 ASP 507 H -0.07 0.47 -1.39 -0.55 8.40 6.86 3lw9A1 ASP 507 HA -0.05 0.02 0.69 -0.75 4.63 4.53 3lw9A1 ASP 507 HB2 -0.07 0.17 0.13 -0.04 2.71 2.90 3lw9A1 ASP 507 HB3 -0.21 0.03 0.10 -0.04 2.70 2.58 3lw9A1 GLN 508 H -0.18 0.54 0.42 -0.55 8.47 8.70 3lw9A1 GLN 508 HA -0.11 0.06 0.46 -0.75 4.36 4.01 3lw9A1 GLN 508 HB2 -0.13 0.01 0.00 -0.04 2.15 1.99 3lw9A1 GLN 508 HB3 -0.10 -0.10 0.09 -0.04 2.02 1.87 3lw9A1 GLN 508 HG2 -0.67 0.41 0.15 -0.04 2.40 2.26 3lw9A1 GLN 508 HG3 -0.26 -0.08 0.05 -0.04 2.39 2.05 3lw9A1 GLN 508 HE21 0.00 -0.04 0.00 -0.04 6.97 6.90 3lw9A1 GLN 508 HE22 0.01 -0.03 0.02 -0.04 7.69 7.65 3lw9A1 LEU 509 H -0.07 0.15 -0.44 -0.55 8.37 7.47 3lw9A1 LEU 509 HA -0.04 -0.11 0.27 -0.75 4.35 3.72 3lw9A1 LEU 509 HB2 -0.02 0.02 0.07 -0.04 1.64 1.67 3lw9A1 LEU 509 HB3 -0.04 0.17 0.09 -0.04 1.64 1.81 3lw9A1 LEU 509 HG -0.06 0.10 -0.22 -0.04 1.64 1.41 3lw9A1 LEU 509 HD13 -0.01 -0.05 0.03 -0.04 0.93 0.86 3lw9A1 LEU 509 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.83 3lw9A1 GLU 510 H -0.04 -0.00 0.25 -0.55 8.60 8.26 3lw9A1 GLU 510 HA -0.06 0.26 0.91 -0.75 4.29 4.64 3lw9A1 GLU 510 HB2 -0.03 -0.06 0.10 -0.04 2.09 2.06 3lw9A1 GLU 510 HB3 -0.04 -0.07 0.10 -0.04 1.99 1.95 3lw9A1 GLU 510 HG2 -0.04 0.02 -0.05 -0.04 2.34 2.23 3lw9A1 GLU 510 HG3 -0.04 0.33 -0.13 -0.04 2.34 2.46 3lw9A1 ALA 511 H -0.04 -0.01 0.10 -0.55 8.40 7.91 3lw9A1 ALA 511 HA -0.04 0.05 0.64 -0.75 4.34 4.24 3lw9A1 ALA 511 HB3 -0.01 -0.00 0.06 -0.04 1.41 1.41 3lw9A1 LYS 512 H -0.06 0.07 0.17 -0.55 8.42 8.04 3lw9A1 LYS 512 HA -0.28 0.27 0.70 -0.75 4.32 4.27 3lw9A1 LYS 512 HB2 -0.05 -0.10 0.10 -0.04 1.87 1.78 3lw9A1 LYS 512 HB3 -0.12 -0.06 0.17 -0.04 1.79 1.74 3lw9A1 LYS 512 HG2 -0.14 0.13 -0.01 -0.04 1.46 1.40 3lw9A1 LYS 512 HG3 -0.07 0.03 0.08 -0.04 1.46 1.46 3lw9A1 LYS 512 HD2 -0.04 -0.06 0.05 -0.04 1.69 1.60 3lw9A1 LYS 512 HD3 -0.08 0.02 0.04 -0.04 1.68 1.62 3lw9A1 LYS 512 HE2 -0.05 0.06 0.02 -0.04 2.99 2.98 3lw9A1 LYS 512 HE3 -0.04 0.00 0.04 -0.04 2.99 2.95 3lw9A1 PHE 513 H -0.20 0.18 0.15 -0.55 8.34 7.92 3lw9A1 PHE 513 HA -0.00 0.12 0.15 -0.75 4.62 4.13 3lw9A1 PHE 513 HB2 -0.00 0.01 0.14 -0.04 3.15 3.26 3lw9A1 PHE 513 HB3 -0.00 0.02 0.00 -0.04 3.06 3.04 3lw9A1 PHE 513 HD2 -0.00 -0.02 0.01 -0.04 7.28 7.23 3lw9A1 PHE 513 HE2 -0.01 0.04 0.01 -0.04 7.38 7.38 3lw9A1 PHE 513 HZ -0.01 0.05 0.01 -0.04 7.32 7.34 3lw9A1 PRO 514 HA 0.07 0.13 0.53 -0.51 4.44 4.66 3lw9A1 PRO 514 HB2 0.04 0.02 0.01 -0.04 2.28 2.31 3lw9A1 PRO 514 HB3 0.04 0.07 0.08 -0.04 2.02 2.17 3lw9A1 PRO 514 HG2 0.04 0.07 0.06 -0.04 2.03 2.16 3lw9A1 PRO 514 HG3 0.07 0.08 0.06 -0.04 2.03 2.20 3lw9A1 PRO 514 HD2 0.04 0.03 0.01 -0.04 3.68 3.73 3lw9A1 PRO 514 HD3 0.16 0.11 0.15 -0.04 3.65 4.03 3lw9A1 ASP 515 H 0.03 0.13 -0.28 -0.55 8.40 7.74 3lw9A1 ASP 515 HA 0.03 0.07 0.40 -0.75 4.63 4.37 3lw9A1 ASP 515 HB2 0.00 0.04 0.11 -0.04 2.71 2.83 3lw9A1 ASP 515 HB3 0.01 0.04 0.04 -0.04 2.70 2.74 3lw9A1 LEU 516 H 0.05 0.74 -0.06 -0.55 8.37 8.55 3lw9A1 LEU 516 HA 0.04 0.02 0.44 -0.75 4.35 4.08 3lw9A1 LEU 516 HB2 0.05 0.00 -0.06 -0.04 1.64 1.59 3lw9A1 LEU 516 HB3 0.13 0.04 0.02 -0.04 1.64 1.79 3lw9A1 LEU 516 HG 0.05 -0.06 -0.06 -0.04 1.64 1.53 3lw9A1 LEU 516 HD13 0.09 0.00 -0.06 -0.04 0.93 0.92 3lw9A1 LEU 516 HD23 0.10 0.00 -0.27 -0.04 0.89 0.68 3lw9A1 LEU 517 H 0.08 0.57 -0.22 -0.55 8.37 8.26 3lw9A1 LEU 517 HA 0.04 0.04 0.46 -0.75 4.35 4.14 3lw9A1 LEU 517 HB2 0.04 0.05 0.14 -0.04 1.64 1.83 3lw9A1 LEU 517 HB3 0.02 -0.04 0.07 -0.04 1.64 1.65 3lw9A1 LEU 517 HG 0.08 0.06 0.06 -0.04 1.64 1.79 3lw9A1 LEU 517 HD13 -0.01 -0.03 -0.05 -0.04 0.93 0.80 3lw9A1 LEU 517 HD23 0.00 -0.01 -0.01 -0.04 0.89 0.83 3lw9A1 LYS 518 H 0.04 0.43 -0.22 -0.55 8.42 8.11 3lw9A1 LYS 518 HA 0.03 0.01 0.45 -0.75 4.32 4.06 3lw9A1 LYS 518 HB2 0.03 0.12 0.17 -0.04 1.87 2.14 3lw9A1 LYS 518 HB3 0.03 0.09 0.18 -0.04 1.79 2.05 3lw9A1 LYS 518 HG2 0.03 -0.01 -0.09 -0.04 1.46 1.35 3lw9A1 LYS 518 HG3 0.02 -0.03 0.04 -0.04 1.46 1.45 3lw9A1 LYS 518 HD2 0.02 -0.01 -0.00 -0.04 1.69 1.65 3lw9A1 LYS 518 HD3 0.02 -0.01 -0.02 -0.04 1.68 1.63 3lw9A1 LYS 518 HE2 0.01 -0.00 -0.01 -0.04 2.99 2.95 3lw9A1 LYS 518 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.92 3lw9A1 GLU 519 H 0.05 0.49 -0.10 -0.55 8.60 8.49 3lw9A1 GLU 519 HA 0.12 0.01 0.42 -0.75 4.29 4.08 3lw9A1 GLU 519 HB2 0.04 0.14 0.18 -0.04 2.09 2.41 3lw9A1 GLU 519 HB3 0.04 -0.01 -0.05 -0.04 1.99 1.92 3lw9A1 GLU 519 HG2 0.05 -0.03 0.04 -0.04 2.34 2.37 3lw9A1 GLU 519 HG3 0.02 -0.03 0.01 -0.04 2.34 2.31 3lw9A1 VAL 520 H 0.05 0.39 -0.25 -0.55 8.24 7.88 3lw9A1 VAL 520 HA 0.07 0.02 0.40 -0.75 4.13 3.87 3lw9A1 VAL 520 HB 0.04 0.06 0.14 -0.04 2.12 2.31 3lw9A1 VAL 520 HG13 0.03 -0.01 -0.03 -0.04 0.97 0.91 3lw9A1 VAL 520 HG23 0.03 0.10 0.05 -0.04 0.95 1.09 3lw9A1 LEU 521 H 0.04 0.44 -0.15 -0.55 8.37 8.16 3lw9A1 LEU 521 HA 0.03 0.03 0.31 -0.75 4.35 3.96 3lw9A1 LEU 521 HB2 0.02 0.11 0.16 -0.04 1.64 1.89 3lw9A1 LEU 521 HB3 0.01 -0.03 -0.01 -0.04 1.64 1.56 3lw9A1 LEU 521 HG 0.02 0.03 0.04 -0.04 1.64 1.69 3lw9A1 LEU 521 HD13 0.01 -0.02 -0.00 -0.04 0.93 0.87 3lw9A1 LEU 521 HD23 0.01 -0.01 -0.00 -0.04 0.89 0.85 3lw9A1 ARG 522 H 0.04 0.39 -0.20 -0.55 8.46 8.14 3lw9A1 ARG 522 HA -0.05 -0.01 0.52 -0.75 4.34 4.04 3lw9A1 ARG 522 HB2 0.00 0.04 0.12 -0.04 1.90 2.02 3lw9A1 ARG 522 HB3 0.07 0.14 0.11 -0.04 1.80 2.09 3lw9A1 ARG 522 HG2 -0.40 0.01 -0.12 -0.04 1.67 1.12 3lw9A1 ARG 522 HG3 -0.11 -0.05 0.06 -0.04 1.67 1.53 3lw9A1 ARG 522 HD2 -0.01 -0.04 -0.01 -0.04 3.22 3.12 3lw9A1 ARG 522 HD3 0.03 0.00 -0.01 -0.04 3.22 3.20 3lw9A1 HIS 523 H 0.15 0.35 -0.39 -0.55 8.41 7.97 3lw9A1 HIS 523 HA 0.01 0.15 0.53 -0.75 4.63 4.56 3lw9A1 HIS 523 HB2 0.01 0.09 0.08 -0.04 3.26 3.40 3lw9A1 HIS 523 HB3 0.01 -0.06 0.05 -0.04 3.20 3.15 3lw9A1 HIS 523 HD2 0.01 -0.02 -0.02 -0.04 6.97 6.89 3lw9A1 HIS 523 HE1 0.01 -0.05 -0.03 -0.04 7.75 7.63