============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 32 rings ring int. center anis. iso. HIS 10 0.900 -35.793 120.006 9.906 -99.200 -91.000 PHE 18 1.000 -30.519 119.870 24.297 -99.200 -91.000 TRP 22 1.040 -37.335 115.703 22.382 -99.200 -91.000 TRP6 22 1.020 -38.832 117.505 22.660 -99.200 -91.000 TYR 33 0.840 -40.232 124.045 27.400 -99.200 -91.000 TYR 34 0.840 -36.914 122.115 33.662 -99.200 -91.000 PHE 40 1.000 -34.280 121.053 25.997 -99.200 -91.000 PHE 54 1.000 -45.189 120.499 21.825 -99.200 -91.000 PHE 66 1.000 -27.390 131.521 14.237 -99.200 -91.000 PHE 86 1.000 -47.314 126.525 -1.769 -99.200 -91.000 HIS 99 0.900 -38.754 131.683 14.509 -99.200 -91.000 PHE 119 1.000 -44.644 114.243 7.880 -99.200 -91.000 TRP 121 1.040 -40.851 106.856 2.220 -99.200 -91.000 TRP6 121 1.020 -38.880 105.614 1.815 -99.200 -91.000 TRP 124 1.040 -36.413 107.054 6.071 -99.200 -91.000 TRP6 124 1.020 -35.675 108.362 4.250 -99.200 -91.000 PHE 133 1.000 -48.516 115.996 10.565 -99.200 -91.000 PHE 144 1.000 -46.019 128.706 14.548 -99.200 -91.000 TYR 150 0.840 -52.348 125.011 0.091 -99.200 -91.000 TYR 165 0.840 -37.456 106.452 -3.607 -99.200 -91.000 TYR 168 0.840 -40.861 110.984 -0.324 -99.200 -91.000 HIS 195 0.900 -39.717 116.865 6.930 -99.200 -91.000 PHE 217 1.000 -34.935 110.262 -1.051 -99.200 -91.000 PHE 231 1.000 -33.656 130.288 -6.903 -99.200 -91.000 TRP 241 1.040 -39.852 124.614 -13.546 -99.200 -91.000 TRP6 241 1.020 -39.982 126.291 -11.885 -99.200 -91.000 HIS 253 0.900 -23.892 126.598 13.421 -99.200 -91.000 PHE 259 1.000 -17.699 124.882 31.031 -99.200 -91.000 TRP 261 1.040 -14.570 126.438 36.232 -99.200 -91.000 TRP6 261 1.020 -12.842 125.728 34.771 -99.200 -91.000 TRP 264 1.040 -14.707 120.655 31.711 -99.200 -91.000 TRP6 264 1.020 -16.798 119.894 30.885 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3d6aA1 SER 357 HA -0.00 -0.08 0.21 -0.75 4.49 3.86 3d6aA1 SER 357 HB2 0.01 0.11 0.05 -0.04 3.95 4.08 3d6aA1 SER 357 HB3 0.01 -0.06 0.06 -0.04 3.93 3.90 3d6aA1 ARG 358 H 0.00 0.14 0.12 -0.55 8.46 8.17 3d6aA1 ARG 358 HA -0.08 0.14 1.02 -0.75 4.34 4.66 3d6aA1 ARG 358 HB2 -0.03 -0.08 0.08 -0.04 1.90 1.83 3d6aA1 ARG 358 HB3 -0.12 0.09 0.00 -0.04 1.80 1.73 3d6aA1 ARG 358 HG2 -0.11 0.07 0.09 -0.04 1.67 1.67 3d6aA1 ARG 358 HG3 -0.05 -0.04 -0.27 -0.04 1.67 1.27 3d6aA1 ARG 358 HD2 -0.04 -0.03 -0.06 -0.04 3.22 3.06 3d6aA1 ARG 358 HD3 -0.09 0.01 -0.13 -0.04 3.22 2.97 3d6aA1 ARG 359 H -0.12 0.14 0.18 -0.55 8.46 8.10 3d6aA1 ARG 359 HA 0.04 0.20 0.40 -0.75 4.34 4.23 3d6aA1 ARG 359 HB2 -0.06 0.08 0.16 -0.04 1.90 2.04 3d6aA1 ARG 359 HB3 -0.21 -0.13 0.08 -0.04 1.80 1.49 3d6aA1 ARG 359 HG2 0.18 -0.02 -0.02 -0.04 1.67 1.77 3d6aA1 ARG 359 HG3 0.08 0.14 -0.04 -0.04 1.67 1.82 3d6aA1 ARG 359 HD2 0.05 0.08 -0.01 -0.04 3.22 3.31 3d6aA1 ARG 359 HD3 0.28 -0.11 -0.09 -0.04 3.22 3.26 3d6aA1 GLY 360 H 0.17 0.50 0.29 -0.55 8.43 8.85 3d6aA1 GLY 360 HA2 0.10 0.30 1.08 -0.51 4.01 4.98 3d6aA1 GLY 360 HA3 0.24 -0.03 0.26 -0.51 4.01 3.98 3d6aA1 ILE 361 H 0.11 0.76 0.34 -0.55 8.25 8.92 3d6aA1 ILE 361 HA 0.14 0.22 0.92 -0.75 4.18 4.70 3d6aA1 ILE 361 HB -0.15 -0.04 0.15 -0.04 1.89 1.81 3d6aA1 ILE 361 HG12 0.04 0.00 -0.36 -0.04 1.49 1.13 3d6aA1 ILE 361 HG13 -0.62 0.00 -0.10 -0.04 1.21 0.45 3d6aA1 ILE 361 HG23 -0.10 -0.01 -0.22 -0.04 0.93 0.56 3d6aA1 ILE 361 HD13 -0.07 0.00 -0.06 -0.04 0.88 0.71 3d6aA1 LEU 362 H 0.18 0.73 0.25 -0.55 8.37 8.98 3d6aA1 LEU 362 HA 0.31 0.28 1.09 -0.75 4.35 5.28 3d6aA1 LEU 362 HB2 0.17 -0.01 -0.04 -0.04 1.64 1.72 3d6aA1 LEU 362 HB3 0.09 -0.05 0.10 -0.04 1.64 1.74 3d6aA1 LEU 362 HG 0.03 0.00 -0.23 -0.04 1.64 1.39 3d6aA1 LEU 362 HD13 -0.07 0.04 -0.11 -0.04 0.93 0.74 3d6aA1 LEU 362 HD23 -0.10 -0.01 -0.10 -0.04 0.89 0.64 3d6aA1 VAL 363 H 0.10 0.69 0.33 -0.55 8.24 8.81 3d6aA1 VAL 363 HA 0.04 0.15 0.89 -0.75 4.13 4.46 3d6aA1 VAL 363 HB 0.04 -0.04 0.07 -0.04 2.12 2.14 3d6aA1 VAL 363 HG13 0.04 -0.01 -0.35 -0.04 0.97 0.60 3d6aA1 VAL 363 HG23 0.00 0.03 -0.16 -0.04 0.95 0.77 3d6aA1 ILE 364 H 0.03 0.78 0.33 -0.55 8.25 8.83 3d6aA1 ILE 364 HA 0.00 0.36 0.85 -0.75 4.18 4.64 3d6aA1 ILE 364 HB 0.01 -0.12 -0.02 -0.04 1.89 1.73 3d6aA1 ILE 364 HG12 0.01 0.08 -0.35 -0.04 1.49 1.18 3d6aA1 ILE 364 HG13 0.03 -0.00 -0.49 -0.04 1.21 0.70 3d6aA1 ILE 364 HG23 -0.01 0.07 -0.20 -0.04 0.93 0.75 3d6aA1 ILE 364 HD13 0.01 -0.01 -0.16 -0.04 0.88 0.67 3d6aA1 ARG 365 H -0.04 0.69 0.10 -0.55 8.46 8.66 3d6aA1 ARG 365 HA -0.08 0.05 0.47 -0.75 4.34 4.03 3d6aA1 ARG 365 HB2 -0.09 -0.00 -0.04 -0.04 1.90 1.73 3d6aA1 ARG 365 HB3 -0.13 -0.01 0.11 -0.04 1.80 1.72 3d6aA1 ARG 365 HG2 -0.68 0.13 0.04 -0.04 1.67 1.13 3d6aA1 ARG 365 HG3 -0.28 -0.30 0.06 -0.04 1.67 1.11 3d6aA1 ARG 365 HD2 -0.15 0.04 -0.11 -0.04 3.22 2.97 3d6aA1 ARG 365 HD3 -0.21 0.06 -0.32 -0.04 3.22 2.70 3d6aA1 HIS 366 H -0.17 0.26 0.26 -0.55 8.41 8.21 3d6aA1 HIS 366 HA -0.02 0.06 0.45 -0.75 4.63 4.36 3d6aA1 HIS 366 HB2 -0.02 0.05 -0.08 -0.04 3.26 3.17 3d6aA1 HIS 366 HB3 -0.08 -0.00 -0.03 -0.04 3.20 3.06 3d6aA1 HIS 366 HD2 -0.17 0.04 0.03 -0.04 6.97 6.83 3d6aA1 HIS 366 HE1 -0.00 -0.06 -0.03 -0.04 7.75 7.62 3d6aA1 GLY 367 H 0.12 0.12 0.15 -0.55 8.43 8.26 3d6aA1 GLY 367 HA2 0.02 0.06 0.45 -0.51 4.01 4.03 3d6aA1 GLY 367 HA3 0.05 0.15 0.40 -0.51 4.01 4.09 3d6aA1 GLU 368 H 0.04 0.11 0.15 -0.55 8.60 8.35 3d6aA1 GLU 368 HA 0.04 0.08 0.41 -0.75 4.29 4.08 3d6aA1 GLU 368 HB2 0.04 0.10 0.09 -0.04 2.09 2.27 3d6aA1 GLU 368 HB3 0.03 -0.21 0.07 -0.04 1.99 1.84 3d6aA1 GLU 368 HG2 -0.05 0.11 -0.18 -0.04 2.34 2.18 3d6aA1 GLU 368 HG3 -0.02 0.07 0.03 -0.04 2.34 2.37 3d6aA1 ARG 369 H 0.01 0.15 0.23 -0.55 8.46 8.30 3d6aA1 ARG 369 HA -0.11 0.21 0.90 -0.75 4.34 4.58 3d6aA1 ARG 369 HB2 -0.19 -0.16 0.02 -0.04 1.90 1.53 3d6aA1 ARG 369 HB3 -0.15 0.14 -0.01 -0.04 1.80 1.73 3d6aA1 ARG 369 HG2 0.06 0.08 0.13 -0.04 1.67 1.90 3d6aA1 ARG 369 HG3 -0.03 -0.11 0.10 -0.04 1.67 1.59 3d6aA1 ARG 369 HD2 -0.25 0.02 -0.01 -0.04 3.22 2.94 3d6aA1 ARG 369 HD3 0.09 0.04 0.01 -0.04 3.22 3.32 3d6aA1 VAL 370 H -0.31 0.67 0.16 -0.55 8.24 8.20 3d6aA1 VAL 370 HA -0.19 0.04 0.43 -0.75 4.13 3.65 3d6aA1 VAL 370 HB -0.50 -0.01 -0.01 -0.04 2.12 1.57 3d6aA1 VAL 370 HG13 -0.28 0.05 -0.07 -0.04 0.97 0.64 3d6aA1 VAL 370 HG23 -1.24 0.08 0.04 -0.04 0.95 -0.22 3d6aA1 ASP 371 H -0.53 0.14 -0.16 -0.55 8.40 7.30 3d6aA1 ASP 371 HA -0.10 0.12 0.49 -0.75 4.63 4.39 3d6aA1 ASP 371 HB2 0.08 0.05 -0.02 -0.04 2.71 2.78 3d6aA1 ASP 371 HB3 -0.68 0.05 0.04 -0.04 2.70 2.07 3d6aA1 GLN 372 H -0.13 0.10 -0.30 -0.55 8.47 7.60 3d6aA1 GLN 372 HA -0.05 0.08 0.51 -0.75 4.36 4.15 3d6aA1 GLN 372 HB2 -0.09 0.14 0.10 -0.04 2.15 2.26 3d6aA1 GLN 372 HB3 -0.06 0.04 0.02 -0.04 2.02 1.97 3d6aA1 GLN 372 HG2 -0.02 0.06 0.07 -0.04 2.40 2.47 3d6aA1 GLN 372 HG3 -0.03 -0.12 0.10 -0.04 2.39 2.30 3d6aA1 GLN 372 HE21 -0.02 0.01 0.03 -0.04 6.97 6.95 3d6aA1 GLN 372 HE22 -0.04 0.06 0.03 -0.04 7.69 7.70 3d6aA1 VAL 373 H -0.20 0.22 -0.32 -0.55 8.24 7.38 3d6aA1 VAL 373 HA -0.24 0.16 0.70 -0.75 4.13 4.00 3d6aA1 VAL 373 HB -0.86 0.05 0.13 -0.04 2.12 1.40 3d6aA1 VAL 373 HG13 -0.78 -0.01 -0.05 -0.04 0.97 0.08 3d6aA1 VAL 373 HG23 -0.21 -0.00 -0.03 -0.04 0.95 0.67 3d6aA1 PHE 374 H -0.08 0.57 0.20 -0.55 8.34 8.48 3d6aA1 PHE 374 HA 0.10 0.16 0.55 -0.75 4.62 4.68 3d6aA1 PHE 374 HB2 0.15 0.03 0.05 -0.04 3.15 3.34 3d6aA1 PHE 374 HB3 0.30 -0.02 0.08 -0.04 3.06 3.37 3d6aA1 PHE 374 HD2 -0.17 0.08 0.01 -0.04 7.28 7.16 3d6aA1 PHE 374 HE2 -0.14 -0.01 -0.12 -0.04 7.38 7.07 3d6aA1 PHE 374 HZ 0.04 -0.15 -0.07 -0.04 7.32 7.11 3d6aA1 GLY 375 H 0.10 0.25 -0.20 -0.55 8.43 8.02 3d6aA1 GLY 375 HA2 0.11 0.17 0.30 -0.51 4.01 4.07 3d6aA1 GLY 375 HA3 0.14 0.05 0.40 -0.51 4.01 4.09 3d6aA1 LYS 376 H 0.13 0.17 0.17 -0.55 8.42 8.34 3d6aA1 LYS 376 HA 0.24 0.09 0.30 -0.75 4.32 4.19 3d6aA1 LYS 376 HB2 0.09 0.03 0.07 -0.04 1.87 2.03 3d6aA1 LYS 376 HB3 0.10 0.03 0.14 -0.04 1.79 2.01 3d6aA1 LYS 376 HG2 0.09 -0.04 0.14 -0.04 1.46 1.61 3d6aA1 LYS 376 HG3 0.08 0.02 -0.05 -0.04 1.46 1.47 3d6aA1 LYS 376 HD2 0.05 0.01 0.00 -0.04 1.69 1.71 3d6aA1 LYS 376 HD3 0.05 0.01 0.04 -0.04 1.68 1.74 3d6aA1 LYS 376 HE2 0.05 0.01 0.02 -0.04 2.99 3.02 3d6aA1 LYS 376 HE3 0.04 0.00 -0.01 -0.04 2.99 2.98 3d6aA1 SER 377 H 0.15 0.14 -0.20 -0.55 8.46 8.01 3d6aA1 SER 377 HA 0.01 0.13 0.65 -0.75 4.49 4.53 3d6aA1 SER 377 HB2 0.04 -0.01 0.12 -0.04 3.95 4.06 3d6aA1 SER 377 HB3 0.06 -0.01 0.05 -0.04 3.93 4.00 3d6aA1 TRP 378 H 0.41 0.47 -0.49 -0.55 7.97 7.82 3d6aA1 TRP 378 HA 0.25 0.06 0.15 -0.75 4.62 4.33 3d6aA1 TRP 378 HB2 0.26 -0.05 -0.08 -0.04 3.23 3.31 3d6aA1 TRP 378 HB3 0.21 0.18 -0.10 -0.04 3.23 3.48 3d6aA1 TRP 378 HD1 0.11 0.21 0.01 -0.04 7.22 7.51 3d6aA1 TRP 378 HE1 0.11 0.16 0.02 -0.04 10.20 10.45 3d6aA1 TRP 378 HE3 0.39 -0.01 -0.28 -0.04 7.59 7.65 3d6aA1 TRP 378 HZ2 0.18 0.37 -0.14 -0.04 7.44 7.81 3d6aA1 TRP 378 HZ3 0.14 0.04 -0.06 -0.04 7.13 7.21 3d6aA1 TRP 378 HH2 0.08 0.03 -0.03 -0.04 7.19 7.23 3d6aA1 LEU 379 H -1.01 0.16 -0.30 -0.55 8.37 6.68 3d6aA1 LEU 379 HA -0.83 0.11 0.37 -0.75 4.35 3.24 3d6aA1 LEU 379 HB2 -1.83 0.02 -0.02 -0.04 1.64 -0.23 3d6aA1 LEU 379 HB3 -0.61 0.00 -0.00 -0.04 1.64 0.98 3d6aA1 LEU 379 HG -0.28 0.00 -0.17 -0.04 1.64 1.15 3d6aA1 LEU 379 HD13 -0.37 0.03 -0.04 -0.04 0.93 0.51 3d6aA1 LEU 379 HD23 -0.16 0.02 -0.14 -0.04 0.89 0.57 3d6aA1 GLN 380 H -0.21 0.15 -0.16 -0.55 8.47 7.70 3d6aA1 GLN 380 HA -0.09 0.09 0.50 -0.75 4.36 4.10 3d6aA1 GLN 380 HB2 -0.05 0.08 0.10 -0.04 2.15 2.24 3d6aA1 GLN 380 HB3 -0.04 0.01 0.05 -0.04 2.02 2.01 3d6aA1 GLN 380 HG2 -0.04 -0.00 0.01 -0.04 2.40 2.33 3d6aA1 GLN 380 HG3 -0.07 0.02 -0.01 -0.04 2.39 2.30 3d6aA1 GLN 380 HE21 -0.13 0.01 -0.03 -0.04 6.97 6.78 3d6aA1 GLN 380 HE22 -0.09 0.04 -0.08 -0.04 7.69 7.51 3d6aA1 GLN 381 H -0.05 0.28 -0.39 -0.55 8.47 7.76 3d6aA1 GLN 381 HA -0.06 0.05 0.47 -0.75 4.36 4.06 3d6aA1 GLN 381 HB2 0.04 0.20 0.08 -0.04 2.15 2.43 3d6aA1 GLN 381 HB3 -0.19 -0.06 -0.01 -0.04 2.02 1.72 3d6aA1 GLN 381 HG2 0.04 -0.04 -0.02 -0.04 2.40 2.35 3d6aA1 GLN 381 HG3 0.08 0.11 -0.10 -0.04 2.39 2.43 3d6aA1 GLN 381 HE21 0.37 0.36 -0.02 -0.04 6.97 7.64 3d6aA1 GLN 381 HE22 0.22 -0.16 -0.46 -0.04 7.69 7.25 3d6aA1 CYS 382 H -0.19 0.26 -0.32 -0.55 8.50 7.71 3d6aA1 CYS 382 HA -0.96 0.16 0.76 -0.75 4.58 3.79 3d6aA1 CYS 382 HB2 -0.73 0.15 0.32 -0.04 2.97 2.67 3d6aA1 CYS 382 HB3 -1.06 -0.09 0.07 -0.04 2.97 1.84 3d6aA1 THR 383 H -0.05 0.26 -0.40 -0.55 8.28 7.54 3d6aA1 THR 383 HA 0.06 0.25 0.84 -0.75 4.39 4.78 3d6aA1 THR 383 HB -0.02 0.00 0.07 -0.04 4.32 4.34 3d6aA1 THR 383 HG23 0.01 0.02 -0.17 -0.04 1.22 1.04 3d6aA1 THR 384 H 0.05 0.63 0.19 -0.55 8.28 8.61 3d6aA1 THR 384 HA -0.12 0.18 0.55 -0.75 4.39 4.25 3d6aA1 THR 384 HB -0.17 -0.05 0.09 -0.04 4.32 4.15 3d6aA1 THR 384 HG23 -0.28 0.11 -0.13 -0.04 1.22 0.88 3d6aA1 ALA 385 H -0.09 0.18 0.15 -0.55 8.40 8.10 3d6aA1 ALA 385 HA -0.03 0.13 0.39 -0.75 4.34 4.07 3d6aA1 ALA 385 HB3 -0.05 0.01 0.09 -0.04 1.41 1.43 3d6aA1 ASP 386 H -0.05 -0.02 -0.41 -0.55 8.40 7.38 3d6aA1 ASP 386 HA -0.02 0.22 0.77 -0.75 4.63 4.85 3d6aA1 ASP 386 HB2 -0.01 0.03 0.12 -0.04 2.71 2.82 3d6aA1 ASP 386 HB3 -0.02 0.02 0.03 -0.04 2.70 2.68 3d6aA1 GLY 387 H -0.01 0.79 -0.20 -0.55 8.43 8.47 3d6aA1 GLY 387 HA2 0.01 0.07 0.24 -0.51 4.01 3.82 3d6aA1 GLY 387 HA3 0.02 0.07 0.34 -0.51 4.01 3.93 3d6aA1 LYS 388 H 0.01 -0.05 -0.11 -0.55 8.42 7.71 3d6aA1 LYS 388 HA 0.08 0.15 0.80 -0.75 4.32 4.59 3d6aA1 LYS 388 HB2 0.01 -0.08 -0.01 -0.04 1.87 1.75 3d6aA1 LYS 388 HB3 0.06 0.12 0.06 -0.04 1.79 1.99 3d6aA1 LYS 388 HG2 0.02 0.04 -0.24 -0.04 1.46 1.25 3d6aA1 LYS 388 HG3 0.01 -0.02 -0.06 -0.04 1.46 1.35 3d6aA1 LYS 388 HD2 0.06 0.00 0.04 -0.04 1.69 1.74 3d6aA1 LYS 388 HD3 0.03 0.01 -0.03 -0.04 1.68 1.65 3d6aA1 LYS 388 HE2 0.02 -0.02 -0.00 -0.04 2.99 2.95 3d6aA1 LYS 388 HE3 0.04 0.05 0.02 -0.04 2.99 3.06 3d6aA1 TYR 389 H 0.19 0.08 0.20 -0.55 8.29 8.21 3d6aA1 TYR 389 HA 0.04 0.39 0.81 -0.75 4.56 5.05 3d6aA1 TYR 389 HB2 0.00 -0.05 0.14 -0.04 3.06 3.12 3d6aA1 TYR 389 HB3 0.03 -0.06 0.15 -0.04 2.98 3.05 3d6aA1 TYR 389 HD2 -0.00 -0.02 -0.06 -0.04 7.15 7.03 3d6aA1 TYR 389 HE2 0.11 0.06 -0.21 -0.04 6.85 6.77 3d6aA1 TYR 390 H -0.64 0.67 0.33 -0.55 8.29 8.10 3d6aA1 TYR 390 HA -0.34 0.10 0.34 -0.75 4.56 3.90 3d6aA1 TYR 390 HB2 -0.18 -0.05 0.09 -0.04 3.06 2.88 3d6aA1 TYR 390 HB3 -0.17 0.02 -0.19 -0.04 2.98 2.60 3d6aA1 TYR 390 HD2 -0.20 0.04 -0.31 -0.04 7.15 6.63 3d6aA1 TYR 390 HE2 -0.16 0.05 -0.33 -0.04 6.85 6.36 3d6aA1 ARG 391 H -0.18 0.15 0.06 -0.55 8.46 7.94 3d6aA1 ARG 391 HA -0.61 0.20 0.85 -0.75 4.34 4.02 3d6aA1 ARG 391 HB2 -0.07 -0.08 0.12 -0.04 1.90 1.84 3d6aA1 ARG 391 HB3 -0.03 0.13 -0.02 -0.04 1.80 1.84 3d6aA1 ARG 391 HG2 0.14 0.19 -0.29 -0.04 1.67 1.68 3d6aA1 ARG 391 HG3 -0.01 -0.07 -0.15 -0.04 1.67 1.39 3d6aA1 ARG 391 HD2 0.11 -0.01 -0.10 -0.04 3.22 3.18 3d6aA1 ARG 391 HD3 0.04 -0.10 -0.04 -0.04 3.22 3.08 3d6aA1 PRO 392 HA -0.19 0.12 0.63 -0.51 4.44 4.49 3d6aA1 PRO 392 HB2 -0.29 -0.05 0.06 -0.04 2.28 1.97 3d6aA1 PRO 392 HB3 -0.41 0.06 0.08 -0.04 2.02 1.71 3d6aA1 PRO 392 HG2 -1.03 -0.08 -0.08 -0.04 2.03 0.80 3d6aA1 PRO 392 HG3 -0.98 0.47 -0.11 -0.04 2.03 1.36 3d6aA1 PRO 392 HD2 -1.71 -0.02 0.22 -0.04 3.68 2.13 3d6aA1 PRO 392 HD3 -1.39 0.44 0.21 -0.04 3.65 2.87 3d6aA1 ASP 393 H -0.19 0.28 -0.12 -0.55 8.40 7.83 3d6aA1 ASP 393 HA 0.07 0.14 0.54 -0.75 4.63 4.62 3d6aA1 ASP 393 HB2 0.10 0.15 -0.11 -0.04 2.71 2.81 3d6aA1 ASP 393 HB3 0.16 -0.06 0.00 -0.04 2.70 2.77 3d6aA1 LEU 394 H 0.11 0.18 0.11 -0.55 8.37 8.21 3d6aA1 LEU 394 HA 0.08 0.20 0.42 -0.75 4.35 4.30 3d6aA1 LEU 394 HB2 0.07 -0.03 0.08 -0.04 1.64 1.71 3d6aA1 LEU 394 HB3 0.05 0.03 0.10 -0.04 1.64 1.77 3d6aA1 LEU 394 HG 0.05 -0.03 0.05 -0.04 1.64 1.66 3d6aA1 LEU 394 HD13 0.02 0.01 0.01 -0.04 0.93 0.93 3d6aA1 LEU 394 HD23 0.03 0.02 -0.03 -0.04 0.89 0.88 3d6aA1 ASN 395 H 0.24 -0.00 -0.37 -0.55 8.53 7.85 3d6aA1 ASN 395 HA 0.10 0.07 0.70 -0.75 4.76 4.87 3d6aA1 ASN 395 HB2 0.18 0.04 0.04 -0.04 2.88 3.10 3d6aA1 ASN 395 HB3 0.45 0.06 -0.01 -0.04 2.79 3.26 3d6aA1 ASN 395 HD21 -0.05 -0.05 0.01 -0.04 7.03 6.90 3d6aA1 ASN 395 HD22 -0.12 0.10 -0.00 -0.04 7.74 7.67 3d6aA1 PHE 396 H 0.30 0.26 -0.22 -0.55 8.34 8.13 3d6aA1 PHE 396 HA 0.07 0.05 0.72 -0.75 4.62 4.71 3d6aA1 PHE 396 HB2 -0.11 0.09 0.18 -0.04 3.15 3.27 3d6aA1 PHE 396 HB3 0.08 0.16 0.03 -0.04 3.06 3.30 3d6aA1 PHE 396 HD2 -0.14 -0.02 0.04 -0.04 7.28 7.12 3d6aA1 PHE 396 HE2 -0.65 0.02 -0.05 -0.04 7.38 6.67 3d6aA1 PHE 396 HZ -0.20 -0.01 -0.00 -0.04 7.32 7.07 3d6aA1 PRO 397 HA 0.10 0.03 0.40 -0.51 4.44 4.47 3d6aA1 PRO 397 HB2 0.05 0.04 0.02 -0.04 2.28 2.35 3d6aA1 PRO 397 HB3 0.05 0.05 0.02 -0.04 2.02 2.11 3d6aA1 PRO 397 HG2 0.04 0.05 -0.07 -0.04 2.03 2.01 3d6aA1 PRO 397 HG3 0.01 0.08 0.06 -0.04 2.03 2.13 3d6aA1 PRO 397 HD2 0.29 0.05 0.19 -0.04 3.68 4.17 3d6aA1 PRO 397 HD3 0.02 0.13 0.24 -0.04 3.65 3.99 3d6aA1 ARG 398 H 0.09 0.09 0.12 -0.55 8.46 8.20 3d6aA1 ARG 398 HA 0.13 0.07 0.32 -0.75 4.34 4.11 3d6aA1 ARG 398 HB2 0.06 -0.04 0.15 -0.04 1.90 2.03 3d6aA1 ARG 398 HB3 0.07 0.03 -0.07 -0.04 1.80 1.79 3d6aA1 ARG 398 HG2 0.07 0.01 0.07 -0.04 1.67 1.78 3d6aA1 ARG 398 HG3 0.06 -0.01 0.06 -0.04 1.67 1.74 3d6aA1 ARG 398 HD2 0.04 -0.00 0.02 -0.04 3.22 3.23 3d6aA1 ARG 398 HD3 0.04 0.01 -0.01 -0.04 3.22 3.23 3d6aA1 SER 399 H 0.04 0.15 -0.20 -0.55 8.46 7.90 3d6aA1 SER 399 HA -0.03 0.14 0.54 -0.75 4.49 4.38 3d6aA1 SER 399 HB2 -0.00 0.07 0.03 -0.04 3.95 4.00 3d6aA1 SER 399 HB3 0.06 0.08 -0.17 -0.04 3.93 3.86 3d6aA1 LEU 400 H -0.35 0.16 0.11 -0.55 8.37 7.75 3d6aA1 LEU 400 HA -0.22 0.18 0.82 -0.75 4.35 4.38 3d6aA1 LEU 400 HB2 -0.38 -0.06 0.06 -0.04 1.64 1.22 3d6aA1 LEU 400 HB3 -0.77 0.10 0.04 -0.04 1.64 0.97 3d6aA1 LEU 400 HG -1.49 -0.03 -0.09 -0.04 1.64 -0.01 3d6aA1 LEU 400 HD13 -0.69 -0.01 0.01 -0.04 0.93 0.20 3d6aA1 LEU 400 HD23 -0.43 0.03 -0.04 -0.04 0.89 0.41 3d6aA1 PRO 401 HA 0.13 0.07 0.55 -0.51 4.44 4.68 3d6aA1 PRO 401 HB2 0.23 0.12 -0.04 -0.04 2.28 2.55 3d6aA1 PRO 401 HB3 0.27 0.08 0.09 -0.04 2.02 2.41 3d6aA1 PRO 401 HG2 0.39 0.02 0.02 -0.04 2.03 2.42 3d6aA1 PRO 401 HG3 0.30 0.01 0.04 -0.04 2.03 2.35 3d6aA1 PRO 401 HD2 0.19 0.06 0.20 -0.04 3.68 4.09 3d6aA1 PRO 401 HD3 0.14 0.16 0.13 -0.04 3.65 4.03 3d6aA1 ARG 402 H 0.12 0.11 0.13 -0.55 8.46 8.27 3d6aA1 ARG 402 HA 0.14 0.04 0.42 -0.75 4.34 4.18 3d6aA1 ARG 402 HB2 0.08 0.02 0.08 -0.04 1.90 2.03 3d6aA1 ARG 402 HB3 0.07 -0.02 0.02 -0.04 1.80 1.83 3d6aA1 ARG 402 HG2 0.08 0.03 0.08 -0.04 1.67 1.81 3d6aA1 ARG 402 HG3 0.06 0.02 0.04 -0.04 1.67 1.74 3d6aA1 ARG 402 HD2 0.06 -0.02 0.05 -0.04 3.22 3.27 3d6aA1 ARG 402 HD3 0.09 0.00 0.03 -0.04 3.22 3.30 3d6aA1 ARG 403 H 0.08 0.17 0.19 -0.55 8.46 8.34 3d6aA1 ARG 403 HA -0.01 0.09 0.76 -0.75 4.34 4.43 3d6aA1 ARG 403 HB2 -0.09 0.16 -0.33 -0.04 1.90 1.59 3d6aA1 ARG 403 HB3 -0.04 0.06 -0.14 -0.04 1.80 1.64 3d6aA1 ARG 403 HG2 -0.17 0.23 0.01 -0.04 1.67 1.70 3d6aA1 ARG 403 HG3 -0.16 -0.10 0.07 -0.04 1.67 1.44 3d6aA1 ARG 403 HD2 -0.99 0.01 -0.12 -0.04 3.22 2.08 3d6aA1 ARG 403 HD3 -0.92 -0.08 -0.15 -0.04 3.22 2.02 3d6aA1 SER 404 H -0.04 0.19 0.16 -0.55 8.46 8.22 3d6aA1 SER 404 HA -0.00 0.07 0.91 -0.75 4.49 4.71 3d6aA1 SER 404 HB2 -0.01 -0.00 0.12 -0.04 3.95 4.02 3d6aA1 SER 404 HB3 -0.01 -0.04 0.15 -0.04 3.93 3.98 3d6aA1 ASN 405 H 0.00 0.13 0.17 -0.55 8.53 8.29 3d6aA1 ASN 405 HA 0.01 0.02 0.31 -0.75 4.76 4.34 3d6aA1 ASN 405 HB2 -0.02 0.16 0.29 -0.04 2.88 3.27 3d6aA1 ASN 405 HB3 -0.00 -0.04 0.16 -0.04 2.79 2.87 3d6aA1 ASN 405 HD21 -0.01 0.03 -0.05 -0.04 7.03 6.96 3d6aA1 ASN 405 HD22 -0.00 -0.01 0.02 -0.04 7.74 7.71 3d6aA1 GLY 406 H 0.03 0.13 -0.16 -0.55 8.43 7.88 3d6aA1 GLY 406 HA2 0.08 0.08 0.29 -0.51 4.01 3.94 3d6aA1 GLY 406 HA3 0.06 0.07 0.48 -0.51 4.01 4.11 3d6aA1 ILE 407 H 0.12 0.21 0.17 -0.55 8.25 8.19 3d6aA1 ILE 407 HA 0.45 0.10 0.30 -0.75 4.18 4.27 3d6aA1 ILE 407 HB 0.13 0.01 0.14 -0.04 1.89 2.13 3d6aA1 ILE 407 HG12 0.10 -0.04 0.07 -0.04 1.49 1.58 3d6aA1 ILE 407 HG13 0.04 -0.01 0.05 -0.04 1.21 1.26 3d6aA1 ILE 407 HG23 0.07 0.01 -0.12 -0.04 0.93 0.85 3d6aA1 ILE 407 HD13 0.16 0.01 -0.07 -0.04 0.88 0.93 3d6aA1 LYS 408 H 0.09 0.24 -0.63 -0.55 8.42 7.55 3d6aA1 LYS 408 HA 0.05 0.06 0.16 -0.75 4.32 3.84 3d6aA1 LYS 408 HB2 0.02 0.12 0.00 -0.04 1.87 1.97 3d6aA1 LYS 408 HB3 0.01 -0.04 0.07 -0.04 1.79 1.79 3d6aA1 LYS 408 HG2 0.04 -0.06 -0.02 -0.04 1.46 1.37 3d6aA1 LYS 408 HG3 0.04 0.15 0.09 -0.04 1.46 1.70 3d6aA1 LYS 408 HD2 0.02 -0.00 0.01 -0.04 1.69 1.68 3d6aA1 LYS 408 HD3 0.01 -0.01 0.01 -0.04 1.68 1.65 3d6aA1 LYS 408 HE2 0.01 0.01 -0.02 -0.04 2.99 2.95 3d6aA1 LYS 408 HE3 0.00 -0.00 -0.01 -0.04 2.99 2.94 3d6aA1 ASP 409 H 0.01 0.34 -0.28 -0.55 8.40 7.93 3d6aA1 ASP 409 HA -0.01 0.10 0.75 -0.75 4.63 4.72 3d6aA1 ASP 409 HB2 -0.13 0.15 0.07 -0.04 2.71 2.76 3d6aA1 ASP 409 HB3 -0.12 0.05 0.12 -0.04 2.70 2.71 3d6aA1 PHE 410 H 0.20 0.34 -0.28 -0.55 8.34 8.04 3d6aA1 PHE 410 HA 0.19 0.16 0.45 -0.75 4.62 4.66 3d6aA1 PHE 410 HB2 0.15 0.17 0.03 -0.04 3.15 3.46 3d6aA1 PHE 410 HB3 0.56 -0.07 0.02 -0.04 3.06 3.52 3d6aA1 PHE 410 HD2 0.14 0.16 0.08 -0.04 7.28 7.62 3d6aA1 PHE 410 HE2 0.07 -0.05 -0.05 -0.04 7.38 7.31 3d6aA1 PHE 410 HZ 0.05 0.41 -0.02 -0.04 7.32 7.72 3d6aA1 GLU 411 H 0.14 0.19 -0.79 -0.55 8.60 7.59 3d6aA1 GLU 411 HA 0.12 0.01 0.23 -0.75 4.29 3.90 3d6aA1 GLU 411 HB2 0.05 0.29 0.11 -0.04 2.09 2.50 3d6aA1 GLU 411 HB3 0.07 -0.06 0.03 -0.04 1.99 1.98 3d6aA1 GLU 411 HG2 0.06 -0.03 -0.06 -0.04 2.34 2.27 3d6aA1 GLU 411 HG3 -0.01 -0.02 0.03 -0.04 2.34 2.30 3d6aA1 ASN 412 H 0.12 0.25 -0.20 -0.55 8.53 8.15 3d6aA1 ASN 412 HA 0.19 0.20 0.89 -0.75 4.76 5.29 3d6aA1 ASN 412 HB2 0.06 0.04 0.02 -0.04 2.88 2.96 3d6aA1 ASN 412 HB3 0.10 -0.08 0.20 -0.04 2.79 2.96 3d6aA1 ASN 412 HD21 0.03 0.01 -0.07 -0.04 7.03 6.96 3d6aA1 ASN 412 HD22 0.02 0.05 -0.11 -0.04 7.74 7.65 3d6aA1 ASP 413 H 0.27 0.39 -0.65 -0.55 8.40 7.86 3d6aA1 ASP 413 HA 0.18 0.05 0.69 -0.75 4.63 4.80 3d6aA1 ASP 413 HB2 0.09 0.02 -0.20 -0.04 2.71 2.58 3d6aA1 ASP 413 HB3 0.08 0.07 0.13 -0.04 2.70 2.94 3d6aA1 PRO 414 HA 0.17 0.22 0.49 -0.51 4.44 4.81 3d6aA1 PRO 414 HB2 -0.50 -0.07 0.08 -0.04 2.28 1.75 3d6aA1 PRO 414 HB3 -0.42 0.09 0.09 -0.04 2.02 1.74 3d6aA1 PRO 414 HG2 -0.09 -0.06 0.04 -0.04 2.03 1.88 3d6aA1 PRO 414 HG3 -0.05 0.02 0.03 -0.04 2.03 1.99 3d6aA1 PRO 414 HD2 0.11 0.04 0.01 -0.04 3.68 3.79 3d6aA1 PRO 414 HD3 0.19 0.17 -0.19 -0.04 3.65 3.78 3d6aA1 PRO 415 HA 0.03 0.05 0.64 -0.51 4.44 4.66 3d6aA1 PRO 415 HB2 0.00 0.16 0.10 -0.04 2.28 2.51 3d6aA1 PRO 415 HB3 0.08 0.05 0.14 -0.04 2.02 2.25 3d6aA1 PRO 415 HG2 -0.16 0.01 -0.01 -0.04 2.03 1.83 3d6aA1 PRO 415 HG3 -0.09 0.10 0.08 -0.04 2.03 2.08 3d6aA1 PRO 415 HD2 -0.58 -0.01 0.23 -0.04 3.68 3.28 3d6aA1 PRO 415 HD3 0.20 0.23 0.22 -0.04 3.65 4.26 3d6aA1 LEU 416 H 0.03 0.12 0.10 -0.55 8.37 8.08 3d6aA1 LEU 416 HA -0.04 0.12 0.64 -0.75 4.35 4.32 3d6aA1 LEU 416 HB2 0.08 -0.03 0.09 -0.04 1.64 1.74 3d6aA1 LEU 416 HB3 0.02 0.14 -0.10 -0.04 1.64 1.66 3d6aA1 LEU 416 HG 0.05 -0.10 -0.24 -0.04 1.64 1.31 3d6aA1 LEU 416 HD13 0.05 -0.02 -0.11 -0.04 0.93 0.80 3d6aA1 LEU 416 HD23 0.16 -0.01 -0.16 -0.04 0.89 0.83 3d6aA1 SER 417 H -0.05 0.43 0.20 -0.55 8.46 8.50 3d6aA1 SER 417 HA -0.06 0.29 0.71 -0.75 4.49 4.68 3d6aA1 SER 417 HB2 -0.01 0.16 0.17 -0.04 3.95 4.24 3d6aA1 SER 417 HB3 -0.09 -0.02 -0.20 -0.04 3.93 3.59 3d6aA1 SER 418 H 0.03 0.63 0.11 -0.55 8.46 8.68 3d6aA1 SER 418 HA 0.02 0.08 0.51 -0.75 4.49 4.34 3d6aA1 SER 418 HB2 0.04 -0.08 0.09 -0.04 3.95 3.96 3d6aA1 SER 418 HB3 0.02 -0.01 0.04 -0.04 3.93 3.94 3d6aA1 CYS 419 H 0.04 0.11 -0.13 -0.55 8.50 7.96 3d6aA1 CYS 419 HA 0.14 0.15 0.50 -0.75 4.58 4.62 3d6aA1 CYS 419 HB2 0.03 0.04 0.07 -0.04 2.97 3.07 3d6aA1 CYS 419 HB3 0.06 -0.04 0.04 -0.04 2.97 2.98 3d6aA1 GLY 420 H 0.03 0.11 -0.29 -0.55 8.43 7.74 3d6aA1 GLY 420 HA2 0.03 -0.11 0.45 -0.51 4.01 3.87 3d6aA1 GLY 420 HA3 0.02 0.25 0.30 -0.51 4.01 4.07 3d6aA1 ILE 421 H -0.01 0.38 -0.33 -0.55 8.25 7.74 3d6aA1 ILE 421 HA -0.21 0.04 0.49 -0.75 4.18 3.75 3d6aA1 ILE 421 HB -0.08 0.12 0.14 -0.04 1.89 2.02 3d6aA1 ILE 421 HG12 -0.20 -0.02 -0.01 -0.04 1.49 1.21 3d6aA1 ILE 421 HG13 -0.04 0.09 -0.05 -0.04 1.21 1.17 3d6aA1 ILE 421 HG23 -0.49 0.00 -0.11 -0.04 0.93 0.29 3d6aA1 ILE 421 HD13 -0.00 -0.00 -0.05 -0.04 0.88 0.78 3d6aA1 PHE 422 H 0.11 0.47 -0.11 -0.55 8.34 8.25 3d6aA1 PHE 422 HA -0.07 0.03 0.44 -0.75 4.62 4.27 3d6aA1 PHE 422 HB2 -0.07 -0.00 0.10 -0.04 3.15 3.13 3d6aA1 PHE 422 HB3 -0.08 0.07 0.23 -0.04 3.06 3.24 3d6aA1 PHE 422 HD2 -0.10 0.01 0.02 -0.04 7.28 7.17 3d6aA1 PHE 422 HE2 -0.27 0.00 -0.07 -0.04 7.38 7.01 3d6aA1 PHE 422 HZ -0.11 0.02 -0.08 -0.04 7.32 7.11 3d6aA1 GLN 423 H -0.17 0.51 -0.14 -0.55 8.47 8.12 3d6aA1 GLN 423 HA -0.74 0.06 0.37 -0.75 4.36 3.30 3d6aA1 GLN 423 HB2 -0.09 -0.03 0.12 -0.04 2.15 2.11 3d6aA1 GLN 423 HB3 -0.14 0.07 -0.08 -0.04 2.02 1.82 3d6aA1 GLN 423 HG2 -0.07 0.04 -0.04 -0.04 2.40 2.30 3d6aA1 GLN 423 HG3 -0.07 0.18 0.05 -0.04 2.39 2.51 3d6aA1 GLN 423 HE21 0.17 -0.07 -0.03 -0.04 6.97 7.00 3d6aA1 GLN 423 HE22 0.72 0.08 -0.06 -0.04 7.69 8.38 3d6aA1 ALA 424 H -0.10 0.42 -0.20 -0.55 8.40 7.98 3d6aA1 ALA 424 HA -0.04 0.04 0.42 -0.75 4.34 4.01 3d6aA1 ALA 424 HB3 0.04 0.03 0.16 -0.04 1.41 1.60 3d6aA1 ARG 425 H -0.08 0.65 -0.08 -0.55 8.46 8.40 3d6aA1 ARG 425 HA 0.01 0.12 0.45 -0.75 4.34 4.17 3d6aA1 ARG 425 HB2 -0.02 0.06 0.14 -0.04 1.90 2.04 3d6aA1 ARG 425 HB3 0.01 -0.04 0.00 -0.04 1.80 1.73 3d6aA1 ARG 425 HG2 0.06 0.06 0.06 -0.04 1.67 1.81 3d6aA1 ARG 425 HG3 -0.08 0.06 0.04 -0.04 1.67 1.64 3d6aA1 ARG 425 HD2 -0.03 -0.04 -0.09 -0.04 3.22 3.02 3d6aA1 ARG 425 HD3 0.02 -0.00 -0.02 -0.04 3.22 3.18 3d6aA1 LEU 426 H -0.21 0.62 -0.18 -0.55 8.37 8.05 3d6aA1 LEU 426 HA -0.05 0.01 0.43 -0.75 4.35 3.99 3d6aA1 LEU 426 HB2 -0.38 0.05 0.09 -0.04 1.64 1.36 3d6aA1 LEU 426 HB3 -0.34 0.09 0.10 -0.04 1.64 1.45 3d6aA1 LEU 426 HG -0.07 -0.00 -0.08 -0.04 1.64 1.45 3d6aA1 LEU 426 HD13 0.07 -0.01 0.01 -0.04 0.93 0.96 3d6aA1 LEU 426 HD23 -0.13 -0.01 -0.06 -0.04 0.89 0.65 3d6aA1 ALA 427 H -0.12 0.48 -0.19 -0.55 8.40 8.03 3d6aA1 ALA 427 HA -0.06 0.06 0.52 -0.75 4.34 4.10 3d6aA1 ALA 427 HB3 -0.06 0.02 0.05 -0.04 1.41 1.38 3d6aA1 GLY 428 H -0.03 0.50 -0.07 -0.55 8.43 8.28 3d6aA1 GLY 428 HA2 -0.01 0.01 0.54 -0.51 4.01 4.04 3d6aA1 GLY 428 HA3 -0.00 0.11 0.40 -0.51 4.01 4.01 3d6aA1 GLU 429 H -0.02 0.59 -0.10 -0.55 8.60 8.53 3d6aA1 GLU 429 HA -0.01 0.13 0.52 -0.75 4.29 4.18 3d6aA1 GLU 429 HB2 0.00 -0.00 0.14 -0.04 2.09 2.19 3d6aA1 GLU 429 HB3 -0.01 0.10 0.17 -0.04 1.99 2.20 3d6aA1 GLU 429 HG2 -0.00 -0.01 -0.21 -0.04 2.34 2.08 3d6aA1 GLU 429 HG3 0.00 -0.01 0.06 -0.04 2.34 2.35 3d6aA1 ALA 430 H -0.03 0.44 -0.23 -0.55 8.40 8.03 3d6aA1 ALA 430 HA -0.02 0.01 0.50 -0.75 4.34 4.08 3d6aA1 ALA 430 HB3 -0.03 0.02 0.09 -0.04 1.41 1.44 3d6aA1 LEU 431 H -0.03 0.52 -0.18 -0.55 8.37 8.13 3d6aA1 LEU 431 HA -0.04 0.01 0.48 -0.75 4.35 4.04 3d6aA1 LEU 431 HB2 -0.02 0.12 0.17 -0.04 1.64 1.87 3d6aA1 LEU 431 HB3 -0.03 -0.03 -0.07 -0.04 1.64 1.48 3d6aA1 LEU 431 HG -0.05 0.06 -0.01 -0.04 1.64 1.60 3d6aA1 LEU 431 HD13 -0.03 -0.03 -0.11 -0.04 0.93 0.73 3d6aA1 LEU 431 HD23 -0.08 -0.02 -0.09 -0.04 0.89 0.66 3d6aA1 LEU 432 H -0.01 0.60 -0.13 -0.55 8.37 8.28 3d6aA1 LEU 432 HA -0.01 0.03 0.50 -0.75 4.35 4.12 3d6aA1 LEU 432 HB2 -0.01 0.11 0.21 -0.04 1.64 1.92 3d6aA1 LEU 432 HB3 -0.01 0.06 0.18 -0.04 1.64 1.84 3d6aA1 LEU 432 HG -0.00 -0.06 -0.11 -0.04 1.64 1.42 3d6aA1 LEU 432 HD13 -0.00 0.02 0.08 -0.04 0.93 0.98 3d6aA1 LEU 432 HD23 -0.00 0.01 0.02 -0.04 0.89 0.88 3d6aA1 ASP 433 H -0.01 0.51 -0.16 -0.55 8.40 8.19 3d6aA1 ASP 433 HA -0.01 -0.03 0.30 -0.75 4.63 4.14 3d6aA1 ASP 433 HB2 -0.01 0.11 0.17 -0.04 2.71 2.93 3d6aA1 ASP 433 HB3 -0.01 -0.09 0.07 -0.04 2.70 2.63 3d6aA1 SER 434 H -0.02 0.36 -0.45 -0.55 8.46 7.81 3d6aA1 SER 434 HA -0.02 -0.00 0.36 -0.75 4.49 4.08 3d6aA1 SER 434 HB2 -0.04 -0.02 0.14 -0.04 3.95 4.00 3d6aA1 SER 434 HB3 -0.04 0.08 0.11 -0.04 3.93 4.04 3d6aA1 GLY 435 H -0.01 0.48 -0.28 -0.55 8.43 8.07 3d6aA1 GLY 435 HA2 -0.00 0.02 0.31 -0.51 4.01 3.83 3d6aA1 GLY 435 HA3 -0.00 0.03 0.56 -0.51 4.01 4.09 3d6aA1 VAL 436 H -0.02 0.10 -0.29 -0.55 8.24 7.48 3d6aA1 VAL 436 HA 0.01 0.04 0.35 -0.75 4.13 3.77 3d6aA1 VAL 436 HB -0.00 -0.01 0.00 -0.04 2.12 2.07 3d6aA1 VAL 436 HG13 -0.04 0.01 -0.05 -0.04 0.97 0.85 3d6aA1 VAL 436 HG23 -0.05 0.01 -0.12 -0.04 0.95 0.75 3d6aA1 ARG 437 H 0.02 0.13 0.19 -0.55 8.46 8.25 3d6aA1 ARG 437 HA 0.01 0.15 0.73 -0.75 4.34 4.48 3d6aA1 ARG 437 HB2 0.02 0.08 0.10 -0.04 1.90 2.06 3d6aA1 ARG 437 HB3 0.03 -0.03 0.21 -0.04 1.80 1.97 3d6aA1 ARG 437 HG2 0.03 -0.14 -0.24 -0.04 1.67 1.27 3d6aA1 ARG 437 HG3 0.02 0.09 -0.06 -0.04 1.67 1.67 3d6aA1 ARG 437 HD2 0.02 0.04 -0.02 -0.04 3.22 3.22 3d6aA1 ARG 437 HD3 0.02 -0.03 -0.07 -0.04 3.22 3.10 3d6aA1 VAL 438 H 0.02 0.27 0.14 -0.55 8.24 8.12 3d6aA1 VAL 438 HA 0.05 0.18 0.98 -0.75 4.13 4.58 3d6aA1 VAL 438 HB 0.01 0.01 0.08 -0.04 2.12 2.19 3d6aA1 VAL 438 HG13 0.02 -0.00 -0.17 -0.04 0.97 0.78 3d6aA1 VAL 438 HG23 0.01 0.02 -0.17 -0.04 0.95 0.77 3d6aA1 THR 439 H 0.06 0.69 0.28 -0.55 8.28 8.75 3d6aA1 THR 439 HA 0.02 0.22 0.85 -0.75 4.39 4.73 3d6aA1 THR 439 HB 0.05 0.00 -0.02 -0.04 4.32 4.31 3d6aA1 THR 439 HG23 0.04 -0.03 -0.19 -0.04 1.22 1.00 3d6aA1 ALA 440 H 0.06 0.31 0.29 -0.55 8.40 8.50 3d6aA1 ALA 440 HA -0.05 0.14 0.59 -0.75 4.34 4.26 3d6aA1 ALA 440 HB3 0.06 0.03 -0.03 -0.04 1.41 1.43 3d6aA1 VAL 441 H -0.23 0.32 0.17 -0.55 8.24 7.96 3d6aA1 VAL 441 HA 0.05 0.18 0.91 -0.75 4.13 4.51 3d6aA1 VAL 441 HB -0.09 0.00 -0.02 -0.04 2.12 1.97 3d6aA1 VAL 441 HG13 -0.01 -0.02 -0.16 -0.04 0.97 0.75 3d6aA1 VAL 441 HG23 -0.01 -0.00 -0.27 -0.04 0.95 0.63 3d6aA1 PHE 442 H 0.22 0.86 0.38 -0.55 8.34 9.25 3d6aA1 PHE 442 HA -0.14 0.25 1.04 -0.75 4.62 5.02 3d6aA1 PHE 442 HB2 -0.04 0.01 0.15 -0.04 3.15 3.23 3d6aA1 PHE 442 HB3 -0.06 -0.04 0.03 -0.04 3.06 2.95 3d6aA1 PHE 442 HD2 -0.12 0.01 -0.14 -0.04 7.28 6.98 3d6aA1 PHE 442 HE2 -0.08 0.01 -0.09 -0.04 7.38 7.17 3d6aA1 PHE 442 HZ -0.02 0.06 -0.02 -0.04 7.32 7.30 3d6aA1 ALA 443 H 0.02 0.67 0.29 -0.55 8.40 8.82 3d6aA1 ALA 443 HA 0.04 0.29 0.99 -0.75 4.34 4.91 3d6aA1 ALA 443 HB3 -0.02 -0.01 -0.18 -0.04 1.41 1.16 3d6aA1 SER 444 H 0.04 0.62 0.28 -0.55 8.46 8.85 3d6aA1 SER 444 HA 0.12 0.16 0.44 -0.75 4.49 4.47 3d6aA1 SER 444 HB2 0.16 0.20 0.12 -0.04 3.95 4.40 3d6aA1 SER 444 HB3 -0.01 -0.01 0.19 -0.04 3.93 4.06 3d6aA1 PRO 445 HA -0.24 0.12 0.30 -0.51 4.44 4.12 3d6aA1 PRO 445 HB2 -1.67 0.04 -0.01 -0.04 2.28 0.59 3d6aA1 PRO 445 HB3 -0.52 0.04 0.04 -0.04 2.02 1.54 3d6aA1 PRO 445 HG2 -1.09 0.01 0.02 -0.04 2.03 0.92 3d6aA1 PRO 445 HG3 -0.59 0.05 0.07 -0.04 2.03 1.52 3d6aA1 PRO 445 HD2 0.17 0.04 0.14 -0.04 3.68 3.99 3d6aA1 PRO 445 HD3 -0.05 0.13 -0.28 -0.04 3.65 3.42 3d6aA1 ALA 446 H 0.13 -0.01 -0.46 -0.55 8.40 7.51 3d6aA1 ALA 446 HA 0.22 0.10 0.46 -0.75 4.34 4.36 3d6aA1 ALA 446 HB3 0.38 0.00 0.04 -0.04 1.41 1.79 3d6aA1 LEU 447 H 0.11 0.21 0.16 -0.55 8.37 8.30 3d6aA1 LEU 447 HA -0.08 0.09 0.36 -0.75 4.35 3.97 3d6aA1 LEU 447 HB2 0.06 0.06 0.11 -0.04 1.64 1.83 3d6aA1 LEU 447 HB3 0.09 0.10 -0.04 -0.04 1.64 1.75 3d6aA1 LEU 447 HG 0.09 -0.11 -0.19 -0.04 1.64 1.39 3d6aA1 LEU 447 HD13 -0.02 -0.01 0.03 -0.04 0.93 0.89 3d6aA1 LEU 447 HD23 0.32 0.04 -0.09 -0.04 0.89 1.12 3d6aA1 ARG 448 H 0.00 0.19 -0.19 -0.55 8.46 7.91 3d6aA1 ARG 448 HA -0.00 -0.03 0.33 -0.75 4.34 3.89 3d6aA1 ARG 448 HB2 -0.25 0.03 -0.06 -0.04 1.90 1.58 3d6aA1 ARG 448 HB3 -0.15 0.14 -0.03 -0.04 1.80 1.72 3d6aA1 ARG 448 HG2 -0.09 -0.12 -0.06 -0.04 1.67 1.36 3d6aA1 ARG 448 HG3 -0.44 0.01 -0.13 -0.04 1.67 1.07 3d6aA1 ARG 448 HD2 -0.81 0.01 -0.05 -0.04 3.22 2.33 3d6aA1 ARG 448 HD3 -0.18 0.09 -0.02 -0.04 3.22 3.07 3d6aA1 CYS 449 H -0.03 0.30 -0.49 -0.55 8.50 7.73 3d6aA1 CYS 449 HA 0.02 0.03 0.48 -0.75 4.58 4.36 3d6aA1 CYS 449 HB2 -0.03 0.29 0.06 -0.04 2.97 3.25 3d6aA1 CYS 449 HB3 -0.03 0.10 -0.07 -0.04 2.97 2.93 3d6aA1 VAL 450 H -0.06 0.47 -0.04 -0.55 8.24 8.06 3d6aA1 VAL 450 HA -0.04 0.04 0.36 -0.75 4.13 3.74 3d6aA1 VAL 450 HB -0.31 0.04 0.04 -0.04 2.12 1.85 3d6aA1 VAL 450 HG13 -0.29 -0.01 -0.15 -0.04 0.97 0.48 3d6aA1 VAL 450 HG23 -0.14 0.05 -0.13 -0.04 0.95 0.69 3d6aA1 GLN 451 H 0.01 0.59 -0.16 -0.55 8.47 8.36 3d6aA1 GLN 451 HA 0.38 0.07 0.42 -0.75 4.36 4.47 3d6aA1 GLN 451 HB2 0.13 0.05 0.08 -0.04 2.15 2.36 3d6aA1 GLN 451 HB3 0.27 -0.04 -0.05 -0.04 2.02 2.16 3d6aA1 GLN 451 HG2 0.46 0.04 0.02 -0.04 2.40 2.87 3d6aA1 GLN 451 HG3 0.14 0.08 0.02 -0.04 2.39 2.59 3d6aA1 GLN 451 HE21 0.15 0.02 0.06 -0.04 6.97 7.16 3d6aA1 GLN 451 HE22 0.29 0.07 0.01 -0.04 7.69 8.03 3d6aA1 THR 452 H 0.09 0.40 -0.20 -0.55 8.28 8.02 3d6aA1 THR 452 HA 0.15 -0.00 0.50 -0.75 4.39 4.28 3d6aA1 THR 452 HB 0.07 0.13 0.18 -0.04 4.32 4.65 3d6aA1 THR 452 HG23 0.04 0.02 -0.08 -0.04 1.22 1.17 3d6aA1 ALA 453 H 0.05 0.55 -0.18 -0.55 8.40 8.27 3d6aA1 ALA 453 HA 0.03 0.02 0.36 -0.75 4.34 3.99 3d6aA1 ALA 453 HB3 0.02 0.04 0.02 -0.04 1.41 1.45 3d6aA1 LYS 454 H 0.07 0.59 -0.13 -0.55 8.42 8.40 3d6aA1 LYS 454 HA -0.01 0.01 0.35 -0.75 4.32 3.91 3d6aA1 LYS 454 HB2 0.19 0.00 0.10 -0.04 1.87 2.11 3d6aA1 LYS 454 HB3 -0.10 0.05 0.19 -0.04 1.79 1.89 3d6aA1 LYS 454 HG2 -0.43 -0.03 -0.23 -0.04 1.46 0.74 3d6aA1 LYS 454 HG3 -0.19 -0.04 0.04 -0.04 1.46 1.23 3d6aA1 LYS 454 HD2 -0.76 -0.03 -0.02 -0.04 1.69 0.83 3d6aA1 LYS 454 HD3 -0.85 -0.05 -0.05 -0.04 1.68 0.69 3d6aA1 LYS 454 HE2 -0.37 -0.10 -0.02 -0.04 2.99 2.46 3d6aA1 LYS 454 HE3 -0.33 0.05 0.07 -0.04 2.99 2.74 3d6aA1 HIS 455 H -0.07 0.58 -0.11 -0.55 8.41 8.27 3d6aA1 HIS 455 HA 0.00 -0.00 0.44 -0.75 4.63 4.32 3d6aA1 HIS 455 HB2 0.02 0.07 0.10 -0.04 3.26 3.41 3d6aA1 HIS 455 HB3 0.01 -0.04 -0.03 -0.04 3.20 3.09 3d6aA1 HIS 455 HD2 0.06 -0.00 -0.10 -0.04 6.97 6.88 3d6aA1 HIS 455 HE1 -0.01 0.00 -0.01 -0.04 7.75 7.69 3d6aA1 ILE 456 H 0.07 0.57 -0.18 -0.55 8.25 8.16 3d6aA1 ILE 456 HA 0.03 0.04 0.58 -0.75 4.18 4.08 3d6aA1 ILE 456 HB 0.02 0.08 0.13 -0.04 1.89 2.09 3d6aA1 ILE 456 HG12 -0.00 -0.03 -0.01 -0.04 1.49 1.40 3d6aA1 ILE 456 HG13 0.03 0.00 0.05 -0.04 1.21 1.25 3d6aA1 ILE 456 HG23 0.00 -0.02 -0.18 -0.04 0.93 0.70 3d6aA1 ILE 456 HD13 0.01 -0.03 -0.15 -0.04 0.88 0.68 3d6aA1 LEU 457 H 0.01 0.68 -0.05 -0.55 8.37 8.46 3d6aA1 LEU 457 HA -0.00 0.03 0.35 -0.75 4.35 3.98 3d6aA1 LEU 457 HB2 -0.01 0.16 0.12 -0.04 1.64 1.87 3d6aA1 LEU 457 HB3 -0.01 -0.12 -0.20 -0.04 1.64 1.27 3d6aA1 LEU 457 HG -0.00 0.02 -0.04 -0.04 1.64 1.58 3d6aA1 LEU 457 HD13 -0.02 0.02 -0.19 -0.04 0.93 0.70 3d6aA1 LEU 457 HD23 -0.01 0.01 -0.18 -0.04 0.89 0.67 3d6aA1 GLU 458 H -0.00 0.63 -0.09 -0.55 8.60 8.59 3d6aA1 GLU 458 HA -0.01 -0.10 0.48 -0.75 4.29 3.91 3d6aA1 GLU 458 HB2 0.04 0.10 0.14 -0.04 2.09 2.33 3d6aA1 GLU 458 HB3 0.02 -0.03 0.03 -0.04 1.99 1.97 3d6aA1 GLU 458 HG2 -0.04 -0.08 0.06 -0.04 2.34 2.24 3d6aA1 GLU 458 HG3 -0.06 0.27 0.09 -0.04 2.34 2.60 3d6aA1 GLU 459 H 0.02 0.42 -0.24 -0.55 8.60 8.26 3d6aA1 GLU 459 HA 0.01 0.07 0.58 -0.75 4.29 4.20 3d6aA1 GLU 459 HB2 0.01 0.03 0.06 -0.04 2.09 2.15 3d6aA1 GLU 459 HB3 0.01 -0.03 -0.02 -0.04 1.99 1.90 3d6aA1 GLU 459 HG2 0.04 0.08 0.12 -0.04 2.34 2.54 3d6aA1 GLU 459 HG3 0.02 0.04 0.21 -0.04 2.34 2.57 3d6aA1 LEU 460 H 0.00 0.32 -0.21 -0.55 8.37 7.94 3d6aA1 LEU 460 HA -0.00 0.12 0.64 -0.75 4.35 4.36 3d6aA1 LEU 460 HB2 -0.00 0.02 0.15 -0.04 1.64 1.77 3d6aA1 LEU 460 HB3 -0.00 -0.06 -0.08 -0.04 1.64 1.45 3d6aA1 LEU 460 HG -0.00 -0.04 -0.04 -0.04 1.64 1.52 3d6aA1 LEU 460 HD13 -0.01 0.04 -0.07 -0.04 0.93 0.85 3d6aA1 LEU 460 HD23 -0.00 -0.01 -0.12 -0.04 0.89 0.71 3d6aA1 LYS 461 H 0.00 0.21 -0.50 -0.55 8.42 7.57 3d6aA1 LYS 461 HA -0.00 0.06 0.32 -0.75 4.32 3.95 3d6aA1 LYS 461 HB2 -0.00 0.25 0.30 -0.04 1.87 2.39 3d6aA1 LYS 461 HB3 -0.00 -0.11 0.23 -0.04 1.79 1.87 3d6aA1 LYS 461 HG2 0.00 -0.02 0.00 -0.04 1.46 1.40 3d6aA1 LYS 461 HG3 0.00 0.11 -0.40 -0.04 1.46 1.13 3d6aA1 LYS 461 HD2 -0.00 0.04 -0.01 -0.04 1.69 1.68 3d6aA1 LYS 461 HD3 -0.00 -0.08 0.02 -0.04 1.68 1.58 3d6aA1 LYS 461 HE2 0.00 0.08 -0.03 -0.04 2.99 3.00 3d6aA1 LYS 461 HE3 0.00 -0.05 -0.00 -0.04 2.99 2.89 3d6aA1 LEU 462 H -0.01 0.56 0.06 -0.55 8.37 8.43 3d6aA1 LEU 462 HA -0.01 0.19 0.85 -0.75 4.35 4.63 3d6aA1 LEU 462 HB2 -0.01 0.01 -0.05 -0.04 1.64 1.55 3d6aA1 LEU 462 HB3 -0.01 -0.05 0.09 -0.04 1.64 1.63 3d6aA1 LEU 462 HG -0.00 0.14 -0.37 -0.04 1.64 1.37 3d6aA1 LEU 462 HD13 0.00 -0.00 -0.03 -0.04 0.93 0.86 3d6aA1 LEU 462 HD23 -0.00 0.03 -0.10 -0.04 0.89 0.78 3d6aA1 GLU 463 H -0.01 0.18 -0.10 -0.55 8.60 8.12 3d6aA1 GLU 463 HA -0.02 0.13 0.31 -0.75 4.29 3.95 3d6aA1 GLU 463 HB2 -0.04 0.03 0.06 -0.04 2.09 2.10 3d6aA1 GLU 463 HB3 -0.02 -0.03 -0.16 -0.04 1.99 1.74 3d6aA1 GLU 463 HG2 -0.03 0.05 -0.24 -0.04 2.34 2.08 3d6aA1 GLU 463 HG3 -0.04 0.02 -0.03 -0.04 2.34 2.26 3d6aA1 LYS 464 H -0.01 0.04 -0.35 -0.55 8.42 7.54 3d6aA1 LYS 464 HA -0.01 0.14 0.55 -0.75 4.32 4.23 3d6aA1 LYS 464 HB2 -0.01 0.03 -0.05 -0.04 1.87 1.80 3d6aA1 LYS 464 HB3 -0.01 0.01 -0.01 -0.04 1.79 1.74 3d6aA1 LYS 464 HG2 -0.01 0.02 -0.08 -0.04 1.46 1.34 3d6aA1 LYS 464 HG3 -0.01 -0.05 -0.06 -0.04 1.46 1.30 3d6aA1 LYS 464 HD2 -0.01 0.03 -0.03 -0.04 1.69 1.64 3d6aA1 LYS 464 HD3 -0.01 -0.01 -0.03 -0.04 1.68 1.59 3d6aA1 LYS 464 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.90 3d6aA1 LYS 464 HE3 -0.01 0.02 -0.03 -0.04 2.99 2.93 3d6aA1 LYS 465 H -0.01 0.04 -0.29 -0.55 8.42 7.60 3d6aA1 LYS 465 HA -0.01 0.07 0.42 -0.75 4.32 4.05 3d6aA1 LYS 465 HB2 -0.01 -0.04 0.05 -0.04 1.87 1.83 3d6aA1 LYS 465 HB3 -0.01 0.03 0.13 -0.04 1.79 1.90 3d6aA1 LYS 465 HG2 -0.01 0.04 -0.26 -0.04 1.46 1.19 3d6aA1 LYS 465 HG3 -0.00 -0.05 0.04 -0.04 1.46 1.41 3d6aA1 LYS 465 HD2 -0.00 -0.02 0.01 -0.04 1.69 1.63 3d6aA1 LYS 465 HD3 -0.00 0.04 -0.01 -0.04 1.68 1.67 3d6aA1 LYS 465 HE2 0.00 0.00 0.00 -0.04 2.99 2.96 3d6aA1 LYS 465 HE3 0.00 0.03 -0.02 -0.04 2.99 2.97 3d6aA1 LEU 466 H -0.02 0.55 -0.03 -0.55 8.37 8.32 3d6aA1 LEU 466 HA -0.03 0.14 0.92 -0.75 4.35 4.62 3d6aA1 LEU 466 HB2 -0.03 -0.02 -0.06 -0.04 1.64 1.50 3d6aA1 LEU 466 HB3 -0.05 -0.02 -0.11 -0.04 1.64 1.42 3d6aA1 LEU 466 HG -0.01 -0.07 -0.17 -0.04 1.64 1.34 3d6aA1 LEU 466 HD13 -0.01 0.02 -0.26 -0.04 0.93 0.65 3d6aA1 LEU 466 HD23 -0.01 0.06 -0.12 -0.04 0.89 0.78 3d6aA1 LYS 467 H -0.06 0.12 0.11 -0.55 8.42 8.03 3d6aA1 LYS 467 HA -0.04 0.38 0.79 -0.75 4.32 4.69 3d6aA1 LYS 467 HB2 -0.07 -0.08 0.03 -0.04 1.87 1.72 3d6aA1 LYS 467 HB3 -0.05 -0.07 -0.18 -0.04 1.79 1.45 3d6aA1 LYS 467 HG2 -0.02 0.08 -0.22 -0.04 1.46 1.26 3d6aA1 LYS 467 HG3 -0.03 0.05 -0.17 -0.04 1.46 1.27 3d6aA1 LYS 467 HD2 -0.02 -0.02 -0.03 -0.04 1.69 1.58 3d6aA1 LYS 467 HD3 -0.01 -0.14 -0.08 -0.04 1.68 1.41 3d6aA1 LYS 467 HE2 -0.00 0.02 -0.06 -0.04 2.99 2.90 3d6aA1 LYS 467 HE3 -0.01 0.09 -0.06 -0.04 2.99 2.97 3d6aA1 ILE 468 H -0.05 0.54 0.21 -0.55 8.25 8.41 3d6aA1 ILE 468 HA -0.14 0.16 0.54 -0.75 4.18 3.98 3d6aA1 ILE 468 HB -0.02 -0.07 -0.04 -0.04 1.89 1.71 3d6aA1 ILE 468 HG12 -0.02 -0.02 -0.17 -0.04 1.49 1.24 3d6aA1 ILE 468 HG13 -0.03 0.11 -0.13 -0.04 1.21 1.12 3d6aA1 ILE 468 HG23 -0.06 -0.02 -0.33 -0.04 0.93 0.48 3d6aA1 ILE 468 HD13 0.06 -0.01 -0.15 -0.04 0.88 0.74 3d6aA1 ARG 469 H -0.42 0.72 0.38 -0.55 8.46 8.58 3d6aA1 ARG 469 HA -0.30 0.04 0.84 -0.75 4.34 4.16 3d6aA1 ARG 469 HB2 -1.32 0.05 0.26 -0.04 1.90 0.84 3d6aA1 ARG 469 HB3 -1.71 -0.01 -0.02 -0.04 1.80 0.02 3d6aA1 ARG 469 HG2 -0.55 -0.06 0.02 -0.04 1.67 1.03 3d6aA1 ARG 469 HG3 -0.55 0.12 -0.01 -0.04 1.67 1.19 3d6aA1 ARG 469 HD2 -1.46 0.01 0.01 -0.04 3.22 1.73 3d6aA1 ARG 469 HD3 -0.93 -0.02 -0.02 -0.04 3.22 2.22 3d6aA1 VAL 470 H -0.00 0.20 0.13 -0.55 8.24 8.02 3d6aA1 VAL 470 HA -0.02 0.20 0.60 -0.75 4.13 4.15 3d6aA1 VAL 470 HB 0.02 -0.01 0.12 -0.04 2.12 2.21 3d6aA1 VAL 470 HG13 -0.09 0.00 -0.20 -0.04 0.97 0.64 3d6aA1 VAL 470 HG23 -0.06 0.02 -0.13 -0.04 0.95 0.74 3d6aA1 GLU 471 H 0.08 0.83 0.22 -0.55 8.60 9.18 3d6aA1 GLU 471 HA 0.22 0.21 1.00 -0.75 4.29 4.97 3d6aA1 GLU 471 HB2 0.37 0.09 -0.16 -0.04 2.09 2.35 3d6aA1 GLU 471 HB3 0.18 0.04 0.03 -0.04 1.99 2.20 3d6aA1 GLU 471 HG2 0.12 0.13 -0.08 -0.04 2.34 2.46 3d6aA1 GLU 471 HG3 0.11 -0.23 -0.15 -0.04 2.34 2.03 3d6aA1 PRO 472 HA 0.04 -0.02 0.52 -0.51 4.44 4.48 3d6aA1 PRO 472 HB2 0.05 0.34 -0.14 -0.04 2.28 2.49 3d6aA1 PRO 472 HB3 -0.01 -0.02 0.07 -0.04 2.02 2.03 3d6aA1 PRO 472 HG2 0.00 -0.12 0.12 -0.04 2.03 1.99 3d6aA1 PRO 472 HG3 -0.12 0.00 0.06 -0.04 2.03 1.93 3d6aA1 PRO 472 HD2 0.07 0.17 0.22 -0.04 3.68 4.09 3d6aA1 PRO 472 HD3 0.05 0.27 -0.14 -0.04 3.65 3.80 3d6aA1 GLY 473 H 0.09 0.05 -0.37 -0.55 8.43 7.66 3d6aA1 GLY 473 HA2 0.08 0.10 0.38 -0.51 4.01 4.05 3d6aA1 GLY 473 HA3 0.05 0.01 0.23 -0.51 4.01 3.78 3d6aA1 ILE 474 H 0.14 0.47 -0.40 -0.55 8.25 7.91 3d6aA1 ILE 474 HA 0.11 0.22 0.78 -0.75 4.18 4.54 3d6aA1 ILE 474 HB 0.10 -0.10 0.06 -0.04 1.89 1.91 3d6aA1 ILE 474 HG12 0.11 0.16 -0.05 -0.04 1.49 1.67 3d6aA1 ILE 474 HG13 0.14 -0.10 -0.24 -0.04 1.21 0.97 3d6aA1 ILE 474 HG23 0.00 -0.00 -0.19 -0.04 0.93 0.70 3d6aA1 ILE 474 HD13 0.08 -0.02 -0.33 -0.04 0.88 0.57 3d6aA1 PHE 475 H 0.32 0.40 -0.26 -0.55 8.34 8.25 3d6aA1 PHE 475 HA 0.30 -0.09 0.66 -0.75 4.62 4.74 3d6aA1 PHE 475 HB2 0.10 -0.07 0.20 -0.04 3.15 3.34 3d6aA1 PHE 475 HB3 0.17 0.18 0.07 -0.04 3.06 3.45 3d6aA1 PHE 475 HD2 0.21 -0.02 -0.02 -0.04 7.28 7.42 3d6aA1 PHE 475 HE2 0.25 -0.02 -0.07 -0.04 7.38 7.50 3d6aA1 PHE 475 HZ 0.21 0.01 -0.05 -0.04 7.32 7.46 3d6aA1 GLU 476 H -1.22 0.01 0.08 -0.55 8.60 6.92 3d6aA1 GLU 476 HA -0.19 -0.05 0.35 -0.75 4.29 3.65 3d6aA1 GLU 476 HB2 -1.50 -0.06 0.09 -0.04 2.09 0.59 3d6aA1 GLU 476 HB3 -1.15 0.03 -0.06 -0.04 1.99 0.78 3d6aA1 GLU 476 HG2 -0.16 0.06 -0.09 -0.04 2.34 2.11 3d6aA1 GLU 476 HG3 -0.08 0.27 -0.15 -0.04 2.34 2.34 3d6aA1 TRP 477 H -0.11 0.03 0.09 -0.55 7.97 7.43 3d6aA1 TRP 477 HA -0.33 0.11 0.54 -0.75 4.62 4.19 3d6aA1 TRP 477 HB2 -1.70 0.05 0.10 -0.04 3.23 1.65 3d6aA1 TRP 477 HB3 -0.98 -0.03 0.11 -0.04 3.23 2.29 3d6aA1 TRP 477 HD1 -0.20 -0.04 0.05 -0.04 7.22 6.98 3d6aA1 TRP 477 HE1 -0.13 0.40 -0.35 -0.04 10.20 10.08 3d6aA1 TRP 477 HE3 -2.18 0.02 -0.02 -0.04 7.59 5.36 3d6aA1 TRP 477 HZ2 -0.10 -0.07 -0.01 -0.04 7.44 7.22 3d6aA1 TRP 477 HZ3 -0.28 0.04 -0.02 -0.04 7.13 6.83 3d6aA1 TRP 477 HH2 -0.13 -0.00 0.01 -0.04 7.19 7.03 3d6aA1 MET 478 H 0.28 0.17 0.12 -0.55 8.47 8.49 3d6aA1 MET 478 HA 0.06 0.06 0.18 -0.75 4.52 4.06 3d6aA1 MET 478 HB2 0.07 -0.01 0.04 -0.04 2.15 2.21 3d6aA1 MET 478 HB3 0.03 0.07 0.00 -0.04 2.03 2.10 3d6aA1 MET 478 HG2 0.25 -0.02 0.01 -0.04 2.63 2.83 3d6aA1 MET 478 HG3 0.15 0.07 -0.35 -0.04 2.56 2.39 3d6aA1 MET 478 HE3 0.09 -0.01 -0.12 -0.04 2.10 2.02 3d6aA1 LYS 479 H -1.23 -0.00 -0.35 -0.55 8.42 6.29 3d6aA1 LYS 479 HA -0.53 0.13 0.41 -0.75 4.32 3.57 3d6aA1 LYS 479 HB2 -2.65 -0.01 0.03 -0.04 1.87 -0.80 3d6aA1 LYS 479 HB3 -2.80 -0.04 -0.06 -0.04 1.79 -1.15 3d6aA1 LYS 479 HG2 -1.14 -0.04 -0.06 -0.04 1.46 0.18 3d6aA1 LYS 479 HG3 -0.55 0.05 0.03 -0.04 1.46 0.95 3d6aA1 LYS 479 HD2 -0.47 0.10 0.02 -0.04 1.69 1.30 3d6aA1 LYS 479 HD3 -0.50 -0.10 0.01 -0.04 1.68 1.04 3d6aA1 LYS 479 HE2 -0.12 -0.03 0.01 -0.04 2.99 2.80 3d6aA1 LYS 479 HE3 -0.19 0.04 0.03 -0.04 2.99 2.83 3d6aA1 TRP 480 H -0.47 0.40 -0.36 -0.55 7.97 6.99 3d6aA1 TRP 480 HA -0.21 0.15 0.51 -0.75 4.62 4.31 3d6aA1 TRP 480 HB2 -0.17 0.03 0.03 -0.04 3.23 3.08 3d6aA1 TRP 480 HB3 -0.12 -0.02 0.13 -0.04 3.23 3.18 3d6aA1 TRP 480 HD1 -0.27 0.14 -0.26 -0.04 7.22 6.79 3d6aA1 TRP 480 HE1 -0.16 0.01 -0.07 -0.04 10.20 9.94 3d6aA1 TRP 480 HE3 0.03 -0.04 0.02 -0.04 7.59 7.56 3d6aA1 TRP 480 HZ2 0.32 -0.00 -0.02 -0.04 7.44 7.70 3d6aA1 TRP 480 HZ3 0.15 -0.07 0.00 -0.04 7.13 7.17 3d6aA1 TRP 480 HH2 0.18 0.01 -0.07 -0.04 7.19 7.27 3d6aA1 GLU 481 H -0.04 0.52 -0.42 -0.55 8.60 8.11 3d6aA1 GLU 481 HA 0.08 0.10 0.88 -0.75 4.29 4.60 3d6aA1 GLU 481 HB2 0.13 0.04 -0.05 -0.04 2.09 2.16 3d6aA1 GLU 481 HB3 0.22 -0.01 0.01 -0.04 1.99 2.17 3d6aA1 GLU 481 HG2 -0.08 -0.04 -0.39 -0.04 2.34 1.79 3d6aA1 GLU 481 HG3 -0.27 -0.04 -0.17 -0.04 2.34 1.81 3d6aA1 ALA 482 H 0.08 0.10 0.15 -0.55 8.40 8.18 3d6aA1 ALA 482 HA 0.03 0.10 0.48 -0.75 4.34 4.20 3d6aA1 ALA 482 HB3 0.04 -0.00 0.10 -0.04 1.41 1.50 3d6aA1 SER 483 H 0.00 0.16 0.21 -0.55 8.46 8.28 3d6aA1 SER 483 HA 0.00 0.18 0.52 -0.75 4.49 4.43 3d6aA1 SER 483 HB2 -0.01 -0.05 0.15 -0.04 3.95 4.01 3d6aA1 SER 483 HB3 -0.01 0.02 0.04 -0.04 3.93 3.94 3d6aA1 LYS 484 H -0.02 0.07 -0.17 -0.55 8.42 7.75 3d6aA1 LYS 484 HA -0.06 0.19 0.58 -0.75 4.32 4.28 3d6aA1 LYS 484 HB2 -0.05 0.05 0.11 -0.04 1.87 1.94 3d6aA1 LYS 484 HB3 -0.03 0.02 0.03 -0.04 1.79 1.77 3d6aA1 LYS 484 HG2 -0.01 -0.09 -0.02 -0.04 1.46 1.31 3d6aA1 LYS 484 HG3 -0.03 0.03 -0.23 -0.04 1.46 1.19 3d6aA1 LYS 484 HD2 -0.02 0.04 -0.03 -0.04 1.69 1.64 3d6aA1 LYS 484 HD3 -0.01 0.01 -0.01 -0.04 1.68 1.62 3d6aA1 LYS 484 HE2 0.01 -0.03 -0.03 -0.04 2.99 2.90 3d6aA1 LYS 484 HE3 0.00 0.00 -0.05 -0.04 2.99 2.90 3d6aA1 ALA 485 H -0.05 0.41 -0.66 -0.55 8.40 7.55 3d6aA1 ALA 485 HA -0.18 0.09 0.46 -0.75 4.34 3.96 3d6aA1 ALA 485 HB3 0.02 0.03 0.04 -0.04 1.41 1.46 3d6aA1 THR 486 H -0.22 0.27 -0.15 -0.55 8.28 7.64 3d6aA1 THR 486 HA -0.74 0.05 0.47 -0.75 4.39 3.41 3d6aA1 THR 486 HB -0.11 0.01 -0.10 -0.04 4.32 4.07 3d6aA1 THR 486 HG23 -0.01 0.05 0.10 -0.04 1.22 1.32 3d6aA1 LEU 487 H -0.24 0.17 -0.64 -0.55 8.37 7.12 3d6aA1 LEU 487 HA -0.14 0.13 0.59 -0.75 4.35 4.18 3d6aA1 LEU 487 HB2 -0.10 0.10 0.01 -0.04 1.64 1.62 3d6aA1 LEU 487 HB3 -0.07 -0.02 0.10 -0.04 1.64 1.60 3d6aA1 LEU 487 HG -0.09 -0.05 -0.02 -0.04 1.64 1.43 3d6aA1 LEU 487 HD13 -0.04 -0.01 -0.00 -0.04 0.93 0.84 3d6aA1 LEU 487 HD23 -0.07 -0.01 -0.21 -0.04 0.89 0.57 3d6aA1 THR 488 H -0.44 0.33 -0.42 -0.55 8.28 7.21 3d6aA1 THR 488 HA -0.13 0.13 0.66 -0.75 4.39 4.30 3d6aA1 THR 488 HB -0.15 -0.03 0.09 -0.04 4.32 4.19 3d6aA1 THR 488 HG23 -0.18 0.09 -0.13 -0.04 1.22 0.96 3d6aA1 PHE 489 H -0.50 0.15 -0.20 -0.55 8.34 7.24 3d6aA1 PHE 489 HA -0.07 -0.06 0.17 -0.75 4.62 3.90 3d6aA1 PHE 489 HB2 -0.08 -0.02 -0.04 -0.04 3.15 2.97 3d6aA1 PHE 489 HB3 -0.08 0.13 0.01 -0.04 3.06 3.08 3d6aA1 PHE 489 HD2 -0.10 -0.01 -0.03 -0.04 7.28 7.09 3d6aA1 PHE 489 HE2 -0.30 -0.04 -0.02 -0.04 7.38 6.98 3d6aA1 PHE 489 HZ -1.68 -0.04 -0.09 -0.04 7.32 5.47 3d6aA1 LEU 490 H 0.05 0.06 0.17 -0.55 8.37 8.11 3d6aA1 LEU 490 HA -0.02 0.01 0.70 -0.75 4.35 4.29 3d6aA1 LEU 490 HB2 -0.06 -0.02 0.14 -0.04 1.64 1.65 3d6aA1 LEU 490 HB3 -0.04 0.04 -0.02 -0.04 1.64 1.57 3d6aA1 LEU 490 HG -0.06 -0.02 0.07 -0.04 1.64 1.59 3d6aA1 LEU 490 HD13 -0.08 0.01 0.01 -0.04 0.93 0.83 3d6aA1 LEU 490 HD23 0.01 -0.01 -0.16 -0.04 0.89 0.70 3d6aA1 THR 491 H 0.00 0.05 0.19 -0.55 8.28 7.98 3d6aA1 THR 491 HA 0.02 0.19 0.56 -0.75 4.39 4.41 3d6aA1 THR 491 HB 0.01 -0.05 0.19 -0.04 4.32 4.42 3d6aA1 THR 491 HG23 0.01 0.06 0.08 -0.04 1.22 1.32 3d6aA1 LEU 492 H 0.01 0.21 0.16 -0.55 8.37 8.20 3d6aA1 LEU 492 HA -0.01 0.14 0.41 -0.75 4.35 4.14 3d6aA1 LEU 492 HB2 0.01 0.01 0.08 -0.04 1.64 1.70 3d6aA1 LEU 492 HB3 0.01 0.05 0.02 -0.04 1.64 1.69 3d6aA1 LEU 492 HG 0.01 -0.05 0.11 -0.04 1.64 1.67 3d6aA1 LEU 492 HD13 0.03 0.04 0.01 -0.04 0.93 0.97 3d6aA1 LEU 492 HD23 -0.02 0.01 -0.04 -0.04 0.89 0.80 3d6aA1 GLU 493 H 0.02 0.05 -0.15 -0.55 8.60 7.97 3d6aA1 GLU 493 HA 0.03 0.17 0.57 -0.75 4.29 4.30 3d6aA1 GLU 493 HB2 0.02 -0.06 0.08 -0.04 2.09 2.09 3d6aA1 GLU 493 HB3 0.02 0.07 -0.01 -0.04 1.99 2.03 3d6aA1 GLU 493 HG2 0.02 -0.05 0.02 -0.04 2.34 2.28 3d6aA1 GLU 493 HG3 0.01 0.04 0.03 -0.04 2.34 2.38 3d6aA1 GLU 494 H 0.02 0.00 -0.19 -0.55 8.60 7.89 3d6aA1 GLU 494 HA 0.04 0.07 0.37 -0.75 4.29 4.02 3d6aA1 GLU 494 HB2 0.01 0.01 0.15 -0.04 2.09 2.22 3d6aA1 GLU 494 HB3 0.03 0.22 0.04 -0.04 1.99 2.24 3d6aA1 GLU 494 HG2 0.02 0.07 -0.05 -0.04 2.34 2.35 3d6aA1 GLU 494 HG3 0.02 -0.08 0.04 -0.04 2.34 2.27 3d6aA1 LEU 495 H 0.02 0.47 -0.26 -0.55 8.37 8.05 3d6aA1 LEU 495 HA 0.13 0.05 0.40 -0.75 4.35 4.17 3d6aA1 LEU 495 HB2 -0.01 0.06 0.09 -0.04 1.64 1.75 3d6aA1 LEU 495 HB3 -0.03 -0.01 -0.04 -0.04 1.64 1.52 3d6aA1 LEU 495 HG -0.10 -0.02 -0.07 -0.04 1.64 1.41 3d6aA1 LEU 495 HD13 -0.12 -0.00 -0.17 -0.04 0.93 0.60 3d6aA1 LEU 495 HD23 -0.59 -0.01 -0.05 -0.04 0.89 0.19 3d6aA1 LYS 496 H 0.07 0.47 -0.14 -0.55 8.42 8.26 3d6aA1 LYS 496 HA 0.09 0.17 0.52 -0.75 4.32 4.34 3d6aA1 LYS 496 HB2 0.04 0.15 0.28 -0.04 1.87 2.30 3d6aA1 LYS 496 HB3 0.04 0.02 0.17 -0.04 1.79 1.97 3d6aA1 LYS 496 HG2 0.03 -0.02 0.03 -0.04 1.46 1.46 3d6aA1 LYS 496 HG3 0.03 0.02 0.11 -0.04 1.46 1.59 3d6aA1 LYS 496 HD2 0.02 -0.04 0.03 -0.04 1.69 1.66 3d6aA1 LYS 496 HD3 0.02 -0.02 -0.01 -0.04 1.68 1.63 3d6aA1 LYS 496 HE2 0.02 0.01 -0.00 -0.04 2.99 2.97 3d6aA1 LYS 496 HE3 0.02 0.02 0.02 -0.04 2.99 3.01 3d6aA1 GLU 497 H 0.06 0.69 -0.10 -0.55 8.60 8.71 3d6aA1 GLU 497 HA 0.04 0.03 0.48 -0.75 4.29 4.08 3d6aA1 GLU 497 HB2 0.06 0.09 0.12 -0.04 2.09 2.32 3d6aA1 GLU 497 HB3 0.05 -0.06 0.05 -0.04 1.99 1.99 3d6aA1 GLU 497 HG2 0.04 0.08 0.01 -0.04 2.34 2.43 3d6aA1 GLU 497 HG3 0.03 -0.08 -0.03 -0.04 2.34 2.23 3d6aA1 ALA 498 H 0.14 0.35 -0.42 -0.55 8.40 7.93 3d6aA1 ALA 498 HA 0.07 0.05 0.65 -0.75 4.34 4.35 3d6aA1 ALA 498 HB3 0.30 -0.02 0.13 -0.04 1.41 1.79 3d6aA1 ASN 499 H 0.04 0.36 -0.53 -0.55 8.53 7.86 3d6aA1 ASN 499 HA -0.05 0.07 0.22 -0.75 4.76 4.25 3d6aA1 ASN 499 HB2 -0.09 -0.02 -0.50 -0.04 2.88 2.22 3d6aA1 ASN 499 HB3 -0.26 0.04 0.26 -0.04 2.79 2.79 3d6aA1 ASN 499 HD21 -0.08 -0.04 0.02 -0.04 7.03 6.89 3d6aA1 ASN 499 HD22 -0.17 -0.02 0.17 -0.04 7.74 7.69 3d6aA1 PHE 500 H 0.18 0.53 -0.01 -0.55 8.34 8.49 3d6aA1 PHE 500 HA -0.04 0.15 0.85 -0.75 4.62 4.82 3d6aA1 PHE 500 HB2 -0.01 -0.07 -0.10 -0.04 3.15 2.93 3d6aA1 PHE 500 HB3 -0.03 -0.04 -0.14 -0.04 3.06 2.81 3d6aA1 PHE 500 HD2 -0.03 0.11 -0.09 -0.04 7.28 7.23 3d6aA1 PHE 500 HE2 -0.02 -0.05 -0.10 -0.04 7.38 7.17 3d6aA1 PHE 500 HZ 0.02 -0.05 -0.05 -0.04 7.32 7.20 3d6aA1 ASN 501 H 0.03 0.23 0.04 -0.55 8.53 8.28 3d6aA1 ASN 501 HA 0.03 0.07 0.40 -0.75 4.76 4.50 3d6aA1 ASN 501 HB2 -0.01 0.00 0.10 -0.04 2.88 2.93 3d6aA1 ASN 501 HB3 -0.00 0.07 0.27 -0.04 2.79 3.09 3d6aA1 ASN 501 HD21 -0.01 0.00 -0.20 -0.04 7.03 6.78 3d6aA1 ASN 501 HD22 -0.02 0.55 0.06 -0.04 7.74 8.29 3d6aA1 VAL 502 H 0.05 0.50 0.30 -0.55 8.24 8.54 3d6aA1 VAL 502 HA -0.01 0.13 0.57 -0.75 4.13 4.06 3d6aA1 VAL 502 HB 0.04 0.10 0.11 -0.04 2.12 2.33 3d6aA1 VAL 502 HG13 0.01 -0.04 -0.19 -0.04 0.97 0.70 3d6aA1 VAL 502 HG23 -0.01 -0.01 -0.13 -0.04 0.95 0.76 3d6aA1 ASP 503 H -0.05 0.73 0.19 -0.55 8.40 8.72 3d6aA1 ASP 503 HA -0.00 0.08 0.57 -0.75 4.63 4.52 3d6aA1 ASP 503 HB2 -0.09 0.09 -0.15 -0.04 2.71 2.52 3d6aA1 ASP 503 HB3 -0.02 -0.05 0.17 -0.04 2.70 2.75 3d6aA1 LEU 504 H 0.02 0.29 0.26 -0.55 8.37 8.39 3d6aA1 LEU 504 HA 0.03 0.05 0.37 -0.75 4.35 4.05 3d6aA1 LEU 504 HB2 0.02 0.00 0.08 -0.04 1.64 1.70 3d6aA1 LEU 504 HB3 0.02 -0.02 0.08 -0.04 1.64 1.68 3d6aA1 LEU 504 HG 0.02 0.20 0.11 -0.04 1.64 1.93 3d6aA1 LEU 504 HD13 0.02 -0.01 0.02 -0.04 0.93 0.92 3d6aA1 LEU 504 HD23 0.02 -0.02 -0.09 -0.04 0.89 0.76 3d6aA1 ASP 505 H 0.04 0.01 -0.23 -0.55 8.40 7.67 3d6aA1 ASP 505 HA 0.02 0.18 0.66 -0.75 4.63 4.74 3d6aA1 ASP 505 HB2 0.04 0.01 -0.04 -0.04 2.71 2.68 3d6aA1 ASP 505 HB3 0.02 0.03 0.07 -0.04 2.70 2.78 3d6aA1 TYR 506 H 0.14 0.17 -0.32 -0.55 8.29 7.73 3d6aA1 TYR 506 HA 0.00 0.02 0.39 -0.75 4.56 4.22 3d6aA1 TYR 506 HB2 -0.05 -0.05 0.08 -0.04 3.06 3.00 3d6aA1 TYR 506 HB3 -0.03 0.08 0.13 -0.04 2.98 3.13 3d6aA1 TYR 506 HD2 0.02 0.03 -0.07 -0.04 7.15 7.08 3d6aA1 TYR 506 HE2 0.17 0.01 -0.18 -0.04 6.85 6.82 3d6aA1 ARG 507 H -0.37 0.15 0.13 -0.55 8.46 7.82 3d6aA1 ARG 507 HA -0.21 0.16 0.84 -0.75 4.34 4.38 3d6aA1 ARG 507 HB2 -0.17 -0.03 0.18 -0.04 1.90 1.84 3d6aA1 ARG 507 HB3 -0.15 0.03 0.03 -0.04 1.80 1.67 3d6aA1 ARG 507 HG2 -0.07 -0.04 0.01 -0.04 1.67 1.52 3d6aA1 ARG 507 HG3 -0.08 0.14 -0.17 -0.04 1.67 1.52 3d6aA1 ARG 507 HD2 -0.04 0.03 0.04 -0.04 3.22 3.21 3d6aA1 ARG 507 HD3 -0.05 -0.02 0.02 -0.04 3.22 3.13 3d6aA1 PRO 508 HA -0.30 0.04 0.27 -0.51 4.44 3.94 3d6aA1 PRO 508 HB2 -0.01 -0.08 -0.40 -0.04 2.28 1.74 3d6aA1 PRO 508 HB3 0.09 0.00 0.12 -0.04 2.02 2.19 3d6aA1 PRO 508 HG2 -0.01 -0.11 0.07 -0.04 2.03 1.93 3d6aA1 PRO 508 HG3 0.05 0.21 0.09 -0.04 2.03 2.33 3d6aA1 PRO 508 HD2 -0.11 0.03 0.14 -0.04 3.68 3.71 3d6aA1 PRO 508 HD3 -0.15 0.43 0.20 -0.04 3.65 4.09 3d6aA1 ALA 509 H 0.05 0.08 0.13 -0.55 8.40 8.11 3d6aA1 ALA 509 HA -0.03 0.16 0.52 -0.75 4.34 4.24 3d6aA1 ALA 509 HB3 0.01 -0.00 0.07 -0.04 1.41 1.44 3d6aA1 LEU 510 H 0.03 -0.02 -0.20 -0.55 8.37 7.63 3d6aA1 LEU 510 HA 0.01 0.26 0.64 -0.75 4.35 4.50 3d6aA1 LEU 510 HB2 0.02 0.07 -0.15 -0.04 1.64 1.54 3d6aA1 LEU 510 HB3 0.05 -0.19 -0.04 -0.04 1.64 1.42 3d6aA1 LEU 510 HG 0.04 0.12 -0.30 -0.04 1.64 1.46 3d6aA1 LEU 510 HD13 0.02 0.03 -0.04 -0.04 0.93 0.89 3d6aA1 LEU 510 HD23 0.08 -0.00 -0.22 -0.04 0.89 0.70 3d6aA1 PRO 511 HA 0.01 0.09 0.52 -0.51 4.44 4.55 3d6aA1 PRO 511 HB2 0.01 -0.10 -0.01 -0.04 2.28 2.14 3d6aA1 PRO 511 HB3 0.00 0.05 0.10 -0.04 2.02 2.13 3d6aA1 PRO 511 HG2 -0.01 0.06 0.02 -0.04 2.03 2.05 3d6aA1 PRO 511 HG3 -0.02 0.16 -0.01 -0.04 2.03 2.11 3d6aA1 PRO 511 HD2 0.00 0.07 0.10 -0.04 3.68 3.82 3d6aA1 PRO 511 HD3 -0.01 0.33 -0.17 -0.04 3.65 3.76 3d6aA1 ARG 512 H 0.03 0.18 0.19 -0.55 8.46 8.31 3d6aA1 ARG 512 HA 0.08 0.09 0.30 -0.75 4.34 4.05 3d6aA1 ARG 512 HB2 0.27 0.09 0.12 -0.04 1.90 2.34 3d6aA1 ARG 512 HB3 0.06 -0.00 0.16 -0.04 1.80 1.98 3d6aA1 ARG 512 HG2 0.05 -0.08 0.16 -0.04 1.67 1.76 3d6aA1 ARG 512 HG3 0.07 0.05 -0.00 -0.04 1.67 1.75 3d6aA1 ARG 512 HD2 0.08 -0.02 0.02 -0.04 3.22 3.25 3d6aA1 ARG 512 HD3 0.25 0.10 0.02 -0.04 3.22 3.55 3d6aA1 CYS 513 H 0.03 0.05 -0.24 -0.55 8.50 7.79 3d6aA1 CYS 513 HA 0.02 0.18 0.52 -0.75 4.58 4.54 3d6aA1 CYS 513 HB2 0.01 0.03 0.11 -0.04 2.97 3.08 3d6aA1 CYS 513 HB3 0.01 -0.01 0.04 -0.04 2.97 2.97 3d6aA1 SER 514 H 0.03 0.34 -0.44 -0.55 8.46 7.85 3d6aA1 SER 514 HA 0.02 0.11 0.61 -0.75 4.49 4.48 3d6aA1 SER 514 HB2 0.03 0.14 -0.04 -0.04 3.95 4.03 3d6aA1 SER 514 HB3 0.02 -0.04 0.06 -0.04 3.93 3.93 3d6aA1 LEU 515 H 0.06 0.26 -0.30 -0.55 8.37 7.84 3d6aA1 LEU 515 HA 0.10 -0.01 0.55 -0.75 4.35 4.24 3d6aA1 LEU 515 HB2 0.09 0.11 0.12 -0.04 1.64 1.92 3d6aA1 LEU 515 HB3 0.16 -0.05 -0.08 -0.04 1.64 1.63 3d6aA1 LEU 515 HG 0.11 0.00 -0.08 -0.04 1.64 1.64 3d6aA1 LEU 515 HD13 0.11 0.01 0.06 -0.04 0.93 1.06 3d6aA1 LEU 515 HD23 0.26 0.05 -0.04 -0.04 0.89 1.12 3d6aA1 MET 516 H 0.09 0.11 0.17 -0.55 8.47 8.29 3d6aA1 MET 516 HA 0.04 0.29 0.79 -0.75 4.52 4.89 3d6aA1 MET 516 HB2 0.06 -0.07 0.17 -0.04 2.15 2.27 3d6aA1 MET 516 HB3 0.05 -0.11 -0.01 -0.04 2.03 1.91 3d6aA1 MET 516 HG2 0.04 0.28 -0.09 -0.04 2.63 2.81 3d6aA1 MET 516 HG3 0.03 -0.05 -0.00 -0.04 2.56 2.50 3d6aA1 MET 516 HE3 0.02 0.01 -0.29 -0.04 2.10 1.80 3d6aA1 PRO 517 HA 0.03 0.09 0.30 -0.51 4.44 4.36 3d6aA1 PRO 517 HB2 0.01 -0.00 0.00 -0.04 2.28 2.24 3d6aA1 PRO 517 HB3 0.00 0.01 0.14 -0.04 2.02 2.14 3d6aA1 PRO 517 HG2 0.00 0.02 0.10 -0.04 2.03 2.12 3d6aA1 PRO 517 HG3 0.01 0.14 0.14 -0.04 2.03 2.28 3d6aA1 PRO 517 HD2 0.02 0.05 0.19 -0.04 3.68 3.90 3d6aA1 PRO 517 HD3 0.03 0.41 0.33 -0.04 3.65 4.37 3d6aA1 ALA 518 H 0.04 0.05 -0.49 -0.55 8.40 7.45 3d6aA1 ALA 518 HA 0.00 0.24 0.75 -0.75 4.34 4.57 3d6aA1 ALA 518 HB3 0.02 -0.00 0.01 -0.04 1.41 1.40 3d6aA1 GLU 519 H 0.10 0.52 -0.19 -0.55 8.60 8.49 3d6aA1 GLU 519 HA 0.11 -0.03 0.45 -0.75 4.29 4.07 3d6aA1 GLU 519 HB2 0.14 -0.06 0.06 -0.04 2.09 2.19 3d6aA1 GLU 519 HB3 0.13 0.04 0.18 -0.04 1.99 2.30 3d6aA1 GLU 519 HG2 0.22 0.19 0.11 -0.04 2.34 2.82 3d6aA1 GLU 519 HG3 0.51 -0.09 -0.07 -0.04 2.34 2.64 3d6aA1 SER 520 H 0.11 0.04 0.23 -0.55 8.46 8.29 3d6aA1 SER 520 HA 0.34 0.25 0.68 -0.75 4.49 5.01 3d6aA1 SER 520 HB2 0.11 -0.05 0.23 -0.04 3.95 4.20 3d6aA1 SER 520 HB3 0.10 0.19 0.17 -0.04 3.93 4.34 3d6aA1 TYR 521 H 0.20 0.22 0.19 -0.55 8.29 8.34 3d6aA1 TYR 521 HA -1.39 0.11 0.52 -0.75 4.56 3.05 3d6aA1 TYR 521 HB2 -0.61 0.06 0.16 -0.04 3.06 2.62 3d6aA1 TYR 521 HB3 -0.25 -0.02 0.17 -0.04 2.98 2.84 3d6aA1 TYR 521 HD2 -0.91 -0.01 0.01 -0.04 7.15 6.20 3d6aA1 TYR 521 HE2 -0.94 0.12 -0.04 -0.04 6.85 5.96 3d6aA1 ASP 522 H -0.08 0.09 -0.04 -0.55 8.40 7.82 3d6aA1 ASP 522 HA -0.37 0.14 0.44 -0.75 4.63 4.08 3d6aA1 ASP 522 HB2 -0.06 -0.07 0.10 -0.04 2.71 2.64 3d6aA1 ASP 522 HB3 -0.11 0.11 -0.02 -0.04 2.70 2.63 3d6aA1 GLN 523 H -0.09 -0.02 -0.27 -0.55 8.47 7.54 3d6aA1 GLN 523 HA -0.10 0.13 0.55 -0.75 4.36 4.19 3d6aA1 GLN 523 HB2 0.02 -0.11 0.18 -0.04 2.15 2.20 3d6aA1 GLN 523 HB3 -0.00 0.09 0.06 -0.04 2.02 2.13 3d6aA1 GLN 523 HG2 -0.03 0.10 0.05 -0.04 2.40 2.48 3d6aA1 GLN 523 HG3 -0.02 -0.09 0.05 -0.04 2.39 2.29 3d6aA1 GLN 523 HE21 0.02 0.04 0.01 -0.04 6.97 7.00 3d6aA1 GLN 523 HE22 -0.00 0.04 0.02 -0.04 7.69 7.71 3d6aA1 TYR 524 H -0.16 0.56 -0.16 -0.55 8.29 7.97 3d6aA1 TYR 524 HA -0.16 0.05 0.42 -0.75 4.56 4.12 3d6aA1 TYR 524 HB2 -0.48 -0.07 0.07 -0.04 3.06 2.54 3d6aA1 TYR 524 HB3 -1.00 0.06 0.23 -0.04 2.98 2.23 3d6aA1 TYR 524 HD2 -0.49 0.04 -0.03 -0.04 7.15 6.63 3d6aA1 TYR 524 HE2 -0.14 0.13 -0.13 -0.04 6.85 6.67 3d6aA1 VAL 525 H -0.62 0.56 -0.05 -0.55 8.24 7.58 3d6aA1 VAL 525 HA -0.82 0.04 0.39 -0.75 4.13 2.98 3d6aA1 VAL 525 HB -0.46 0.04 0.06 -0.04 2.12 1.71 3d6aA1 VAL 525 HG13 -0.94 -0.01 0.04 -0.04 0.97 0.02 3d6aA1 VAL 525 HG23 -0.56 0.05 0.08 -0.04 0.95 0.47 3d6aA1 GLU 526 H -0.32 0.37 -0.23 -0.55 8.60 7.88 3d6aA1 GLU 526 HA -0.19 0.05 0.56 -0.75 4.29 3.95 3d6aA1 GLU 526 HB2 -0.17 0.10 0.18 -0.04 2.09 2.16 3d6aA1 GLU 526 HB3 -0.14 0.06 0.18 -0.04 1.99 2.05 3d6aA1 GLU 526 HG2 -0.09 -0.03 0.01 -0.04 2.34 2.19 3d6aA1 GLU 526 HG3 -0.10 -0.01 -0.09 -0.04 2.34 2.11 3d6aA1 ARG 527 H -0.19 0.54 -0.03 -0.55 8.46 8.23 3d6aA1 ARG 527 HA -0.10 0.01 0.48 -0.75 4.34 3.97 3d6aA1 ARG 527 HB2 -0.03 -0.04 0.10 -0.04 1.90 1.88 3d6aA1 ARG 527 HB3 -0.05 -0.03 0.11 -0.04 1.80 1.78 3d6aA1 ARG 527 HG2 0.00 -0.10 0.02 -0.04 1.67 1.55 3d6aA1 ARG 527 HG3 -0.15 0.22 0.22 -0.04 1.67 1.91 3d6aA1 ARG 527 HD2 -0.03 0.21 -0.14 -0.04 3.22 3.22 3d6aA1 ARG 527 HD3 0.05 -0.09 -0.03 -0.04 3.22 3.11 3d6aA1 CYS 528 H -0.36 0.36 -0.27 -0.55 8.50 7.69 3d6aA1 CYS 528 HA -0.15 0.13 0.67 -0.75 4.58 4.48 3d6aA1 CYS 528 HB2 -0.44 0.09 0.13 -0.04 2.97 2.70 3d6aA1 CYS 528 HB3 -0.23 0.00 -0.13 -0.04 2.97 2.58 3d6aA1 ALA 529 H -0.23 0.50 -0.03 -0.55 8.40 8.10 3d6aA1 ALA 529 HA -0.16 0.04 0.48 -0.75 4.34 3.95 3d6aA1 ALA 529 HB3 -0.15 0.03 0.15 -0.04 1.41 1.41 3d6aA1 VAL 530 H -0.12 0.56 -0.07 -0.55 8.24 8.05 3d6aA1 VAL 530 HA -0.08 0.04 0.41 -0.75 4.13 3.76 3d6aA1 VAL 530 HB -0.07 0.05 0.10 -0.04 2.12 2.15 3d6aA1 VAL 530 HG13 -0.04 -0.01 -0.12 -0.04 0.97 0.76 3d6aA1 VAL 530 HG23 -0.07 0.03 0.01 -0.04 0.95 0.88 3d6aA1 SER 531 H -0.09 0.49 -0.27 -0.55 8.46 8.05 3d6aA1 SER 531 HA -0.04 -0.05 0.47 -0.75 4.49 4.12 3d6aA1 SER 531 HB2 -0.07 0.16 0.06 -0.04 3.95 4.06 3d6aA1 SER 531 HB3 -0.02 -0.16 -0.06 -0.04 3.93 3.65 3d6aA1 MET 532 H -0.13 0.68 -0.10 -0.55 8.47 8.37 3d6aA1 MET 532 HA -0.21 -0.05 0.40 -0.75 4.52 3.91 3d6aA1 MET 532 HB2 -0.18 0.11 0.10 -0.04 2.15 2.14 3d6aA1 MET 532 HB3 -0.24 -0.01 -0.02 -0.04 2.03 1.72 3d6aA1 MET 532 HG2 -0.15 0.13 0.07 -0.04 2.63 2.64 3d6aA1 MET 532 HG3 -0.18 0.19 0.11 -0.04 2.56 2.64 3d6aA1 MET 532 HE3 -0.27 0.05 -0.04 -0.04 2.10 1.81 3d6aA1 GLY 533 H -0.11 0.50 -0.31 -0.55 8.43 7.97 3d6aA1 GLY 533 HA2 -0.08 0.03 0.41 -0.51 4.01 3.86 3d6aA1 GLY 533 HA3 -0.07 0.04 0.29 -0.51 4.01 3.76 3d6aA1 GLN 534 H -0.05 0.50 -0.04 -0.55 8.47 8.34 3d6aA1 GLN 534 HA -0.00 0.03 0.43 -0.75 4.36 4.06 3d6aA1 GLN 534 HB2 -0.01 -0.01 0.11 -0.04 2.15 2.21 3d6aA1 GLN 534 HB3 -0.01 0.06 0.18 -0.04 2.02 2.21 3d6aA1 GLN 534 HG2 0.10 -0.02 -0.24 -0.04 2.40 2.20 3d6aA1 GLN 534 HG3 0.04 0.00 -0.04 -0.04 2.39 2.36 3d6aA1 GLN 534 HE21 -0.12 0.24 -0.16 -0.04 6.97 6.89 3d6aA1 GLN 534 HE22 0.02 -0.06 -0.06 -0.04 7.69 7.55 3d6aA1 ILE 535 H -0.13 0.60 -0.13 -0.55 8.25 8.04 3d6aA1 ILE 535 HA -0.19 -0.04 0.35 -0.75 4.18 3.55 3d6aA1 ILE 535 HB -0.32 0.11 0.10 -0.04 1.89 1.73 3d6aA1 ILE 535 HG12 -1.11 -0.07 -0.04 -0.04 1.49 0.23 3d6aA1 ILE 535 HG13 -0.27 0.19 -0.01 -0.04 1.21 1.08 3d6aA1 ILE 535 HG23 -0.69 -0.01 -0.19 -0.04 0.93 -0.01 3d6aA1 ILE 535 HD13 -0.46 -0.04 -0.16 -0.04 0.88 0.19 3d6aA1 ILE 536 H -0.11 0.60 -0.24 -0.55 8.25 7.94 3d6aA1 ILE 536 HA 0.02 0.01 0.41 -0.75 4.18 3.87 3d6aA1 ILE 536 HB -0.06 0.17 0.14 -0.04 1.89 2.09 3d6aA1 ILE 536 HG12 -0.26 0.14 0.01 -0.04 1.49 1.34 3d6aA1 ILE 536 HG13 -0.35 -0.04 -0.04 -0.04 1.21 0.74 3d6aA1 ILE 536 HG23 0.16 -0.02 -0.09 -0.04 0.93 0.95 3d6aA1 ILE 536 HD13 -0.14 -0.03 -0.12 -0.04 0.88 0.55 3d6aA1 ASN 537 H 0.00 0.32 -0.36 -0.55 8.53 7.95 3d6aA1 ASN 537 HA 0.05 0.09 0.58 -0.75 4.76 4.72 3d6aA1 ASN 537 HB2 0.02 0.04 0.08 -0.04 2.88 2.98 3d6aA1 ASN 537 HB3 0.03 -0.08 0.12 -0.04 2.79 2.82 3d6aA1 ASN 537 HD21 0.01 -0.05 -0.05 -0.04 7.03 6.90 3d6aA1 ASN 537 HD22 0.01 -0.06 -0.03 -0.04 7.74 7.62 3d6aA1 THR 538 H 0.07 0.32 -0.44 -0.55 8.28 7.68 3d6aA1 THR 538 HA 0.10 -0.01 0.41 -0.75 4.39 4.14 3d6aA1 THR 538 HB 0.16 0.04 0.12 -0.04 4.32 4.59 3d6aA1 THR 538 HG23 0.14 -0.03 -0.09 -0.04 1.22 1.20 3d6aA1 CYS 539 H 0.09 0.19 -0.14 -0.55 8.50 8.10 3d6aA1 CYS 539 HA 0.05 0.22 0.50 -0.75 4.58 4.60 3d6aA1 CYS 539 HB2 0.05 -0.11 0.09 -0.04 2.97 2.95 3d6aA1 CYS 539 HB3 0.05 0.11 0.06 -0.04 2.97 3.15 3d6aA1 PRO 540 HA 0.08 0.19 0.40 -0.51 4.44 4.60 3d6aA1 PRO 540 HB2 0.04 0.00 0.05 -0.04 2.28 2.33 3d6aA1 PRO 540 HB3 0.06 0.12 0.11 -0.04 2.02 2.28 3d6aA1 PRO 540 HG2 0.03 -0.03 -0.04 -0.04 2.03 1.96 3d6aA1 PRO 540 HG3 0.04 0.04 0.02 -0.04 2.03 2.08 3d6aA1 PRO 540 HD2 0.04 0.08 0.05 -0.04 3.68 3.81 3d6aA1 PRO 540 HD3 0.05 0.25 -0.22 -0.04 3.65 3.69 3d6aA1 GLN 541 H 0.04 -0.05 -0.81 -0.55 8.47 7.10 3d6aA1 GLN 541 HA 0.01 0.18 0.65 -0.75 4.36 4.45 3d6aA1 GLN 541 HB2 0.02 -0.05 -0.02 -0.04 2.15 2.06 3d6aA1 GLN 541 HB3 0.02 -0.02 -0.08 -0.04 2.02 1.90 3d6aA1 GLN 541 HG2 0.01 -0.04 -0.02 -0.04 2.40 2.31 3d6aA1 GLN 541 HG3 0.01 -0.00 0.02 -0.04 2.39 2.37 3d6aA1 GLN 541 HE21 -0.00 0.01 -0.04 -0.04 6.97 6.90 3d6aA1 GLN 541 HE22 -0.00 -0.02 0.01 -0.04 7.69 7.63 3d6aA1 ASP 542 H 0.05 0.39 -0.04 -0.55 8.40 8.24 3d6aA1 ASP 542 HA 0.03 -0.01 0.46 -0.75 4.63 4.36 3d6aA1 ASP 542 HB2 0.06 0.10 0.15 -0.04 2.71 2.99 3d6aA1 ASP 542 HB3 0.07 0.02 -0.04 -0.04 2.70 2.71 3d6aA1 MET 543 H 0.03 0.03 0.12 -0.55 8.47 8.11 3d6aA1 MET 543 HA 0.02 0.26 0.88 -0.75 4.52 4.93 3d6aA1 MET 543 HB2 0.01 -0.07 0.03 -0.04 2.15 2.08 3d6aA1 MET 543 HB3 0.01 -0.01 0.02 -0.04 2.03 2.00 3d6aA1 MET 543 HG2 -0.00 0.15 -0.25 -0.04 2.63 2.48 3d6aA1 MET 543 HG3 -0.01 -0.02 -0.05 -0.04 2.56 2.44 3d6aA1 MET 543 HE3 -0.03 0.06 -0.07 -0.04 2.10 2.02 3d6aA1 GLY 544 H 0.05 -0.04 -0.09 -0.55 8.43 7.81 3d6aA1 GLY 544 HA2 0.06 0.23 0.89 -0.51 4.01 4.69 3d6aA1 GLY 544 HA3 0.06 -0.02 0.32 -0.51 4.01 3.86 3d6aA1 ILE 545 H 0.08 0.71 0.42 -0.55 8.25 8.91 3d6aA1 ILE 545 HA 0.20 0.20 0.88 -0.75 4.18 4.70 3d6aA1 ILE 545 HB 0.08 0.04 0.10 -0.04 1.89 2.06 3d6aA1 ILE 545 HG12 0.41 -0.00 -0.09 -0.04 1.49 1.77 3d6aA1 ILE 545 HG13 0.17 -0.00 -0.14 -0.04 1.21 1.19 3d6aA1 ILE 545 HG23 0.14 -0.03 -0.25 -0.04 0.93 0.75 3d6aA1 ILE 545 HD13 -0.02 -0.01 -0.08 -0.04 0.88 0.73 3d6aA1 THR 546 H 0.18 0.74 0.36 -0.55 8.28 9.01 3d6aA1 THR 546 HA 0.13 0.13 1.01 -0.75 4.39 4.90 3d6aA1 THR 546 HB 0.12 0.06 0.16 -0.04 4.32 4.63 3d6aA1 THR 546 HG23 0.23 -0.03 -0.29 -0.04 1.22 1.09 3d6aA1 LEU 547 H 0.11 0.60 0.34 -0.55 8.37 8.87 3d6aA1 LEU 547 HA 0.09 0.26 0.92 -0.75 4.35 4.86 3d6aA1 LEU 547 HB2 0.05 -0.10 0.17 -0.04 1.64 1.72 3d6aA1 LEU 547 HB3 0.05 0.01 0.01 -0.04 1.64 1.67 3d6aA1 LEU 547 HG 0.05 0.05 -0.01 -0.04 1.64 1.69 3d6aA1 LEU 547 HD13 0.01 -0.00 -0.09 -0.04 0.93 0.81 3d6aA1 LEU 547 HD23 0.04 0.01 -0.19 -0.04 0.89 0.70 3d6aA1 ILE 548 H 0.06 0.83 0.33 -0.55 8.25 8.93 3d6aA1 ILE 548 HA 0.10 0.18 0.88 -0.75 4.18 4.58 3d6aA1 ILE 548 HB 0.02 -0.05 0.11 -0.04 1.89 1.92 3d6aA1 ILE 548 HG12 0.00 0.05 -0.32 -0.04 1.49 1.19 3d6aA1 ILE 548 HG13 -0.08 0.02 -0.16 -0.04 1.21 0.95 3d6aA1 ILE 548 HG23 0.02 -0.03 -0.19 -0.04 0.93 0.69 3d6aA1 ILE 548 HD13 -0.09 0.04 -0.20 -0.04 0.88 0.60 3d6aA1 VAL 549 H 0.06 0.77 0.26 -0.55 8.24 8.79 3d6aA1 VAL 549 HA 0.02 0.29 0.90 -0.75 4.13 4.59 3d6aA1 VAL 549 HB 0.02 -0.05 0.19 -0.04 2.12 2.24 3d6aA1 VAL 549 HG13 0.03 -0.03 -0.06 -0.04 0.97 0.87 3d6aA1 VAL 549 HG23 0.03 0.01 -0.14 -0.04 0.95 0.81 3d6aA1 SER 550 H -0.00 0.74 0.29 -0.55 8.46 8.94 3d6aA1 SER 550 HA -0.11 0.00 0.81 -0.75 4.49 4.44 3d6aA1 SER 550 HB2 0.07 0.06 -0.46 -0.04 3.95 3.58 3d6aA1 SER 550 HB3 0.07 0.08 -0.14 -0.04 3.93 3.89 3d6aA1 HIS 551 H 0.19 0.18 0.14 -0.55 8.41 8.37 3d6aA1 HIS 551 HA 0.13 0.21 0.92 -0.75 4.63 5.13 3d6aA1 HIS 551 HB2 0.14 -0.08 0.03 -0.04 3.26 3.31 3d6aA1 HIS 551 HB3 0.13 0.02 0.16 -0.04 3.20 3.46 3d6aA1 HIS 551 HD2 0.08 0.28 0.02 -0.04 6.97 7.30 3d6aA1 HIS 551 HE1 0.06 0.03 0.00 -0.04 7.75 7.79 3d6aA1 SER 552 H 0.08 0.22 0.18 -0.55 8.46 8.40 3d6aA1 SER 552 HA 0.00 0.14 0.36 -0.75 4.49 4.23 3d6aA1 SER 552 HB2 0.01 -0.10 0.19 -0.04 3.95 4.00 3d6aA1 SER 552 HB3 -0.05 0.06 0.10 -0.04 3.93 4.00 3d6aA1 SER 553 H 0.21 0.05 -0.22 -0.55 8.46 7.95 3d6aA1 SER 553 HA 0.15 0.10 0.37 -0.75 4.49 4.37 3d6aA1 SER 553 HB2 0.82 0.02 0.01 -0.04 3.95 4.76 3d6aA1 SER 553 HB3 0.51 0.04 0.08 -0.04 3.93 4.53 3d6aA1 ALA 554 H 0.24 0.31 -0.32 -0.55 8.40 8.08 3d6aA1 ALA 554 HA 0.18 -0.03 0.31 -0.75 4.34 4.05 3d6aA1 ALA 554 HB3 0.13 0.07 -0.03 -0.04 1.41 1.54 3d6aA1 LEU 555 H 0.10 0.39 -0.32 -0.55 8.37 8.00 3d6aA1 LEU 555 HA 0.05 0.08 0.34 -0.75 4.35 4.06 3d6aA1 LEU 555 HB2 0.05 0.13 0.00 -0.04 1.64 1.78 3d6aA1 LEU 555 HB3 0.04 0.01 -0.09 -0.04 1.64 1.56 3d6aA1 LEU 555 HG 0.03 0.03 -0.15 -0.04 1.64 1.52 3d6aA1 LEU 555 HD13 0.02 -0.01 -0.25 -0.04 0.93 0.65 3d6aA1 LEU 555 HD23 0.01 0.02 -0.35 -0.04 0.89 0.53 3d6aA1 ASP 556 H 0.17 0.27 -0.34 -0.55 8.40 7.96 3d6aA1 ASP 556 HA 0.10 0.19 0.85 -0.75 4.63 5.01 3d6aA1 ASP 556 HB2 0.20 0.02 0.03 -0.04 2.71 2.92 3d6aA1 ASP 556 HB3 0.47 0.03 0.13 -0.04 2.70 3.29 3d6aA1 SER 557 H 0.24 0.53 0.17 -0.55 8.46 8.86 3d6aA1 SER 557 HA -0.06 0.05 0.23 -0.75 4.49 3.95 3d6aA1 SER 557 HB2 -0.34 0.00 0.05 -0.04 3.95 3.63 3d6aA1 SER 557 HB3 0.17 -0.04 0.03 -0.04 3.93 4.05 3d6aA1 CYS 558 H 0.02 0.54 -0.21 -0.55 8.50 8.30 3d6aA1 CYS 558 HA -0.11 0.19 0.75 -0.75 4.58 4.65 3d6aA1 CYS 558 HB2 -0.02 0.21 0.01 -0.04 2.97 3.13 3d6aA1 CYS 558 HB3 -0.09 -0.00 0.00 -0.04 2.97 2.84 3d6aA1 THR 559 H -0.03 0.16 -0.39 -0.55 8.28 7.47 3d6aA1 THR 559 HA -0.15 0.18 0.77 -0.75 4.39 4.44 3d6aA1 THR 559 HB -0.04 -0.04 -0.06 -0.04 4.32 4.14 3d6aA1 THR 559 HG23 -0.02 -0.01 -0.15 -0.04 1.22 1.01 3d6aA1 ARG 560 H -0.04 0.48 0.05 -0.55 8.46 8.40 3d6aA1 ARG 560 HA -0.03 0.01 0.38 -0.75 4.34 3.94 3d6aA1 ARG 560 HB2 -0.05 0.04 0.01 -0.04 1.90 1.86 3d6aA1 ARG 560 HB3 -0.04 0.11 -0.20 -0.04 1.80 1.64 3d6aA1 ARG 560 HG2 0.01 -0.02 -0.01 -0.04 1.67 1.61 3d6aA1 ARG 560 HG3 0.02 0.08 0.09 -0.04 1.67 1.82 3d6aA1 ARG 560 HD2 0.07 -0.09 -0.02 -0.04 3.22 3.14 3d6aA1 ARG 560 HD3 0.02 -0.12 -0.07 -0.04 3.22 3.01 3d6aA1 PRO 561 HA -0.10 0.09 0.49 -0.51 4.44 4.42 3d6aA1 PRO 561 HB2 -0.17 0.09 -0.13 -0.04 2.28 2.02 3d6aA1 PRO 561 HB3 -0.14 -0.01 0.04 -0.04 2.02 1.87 3d6aA1 PRO 561 HG2 -0.16 0.16 -0.06 -0.04 2.03 1.93 3d6aA1 PRO 561 HG3 -0.15 -0.02 0.01 -0.04 2.03 1.82 3d6aA1 PRO 561 HD2 -0.13 0.01 -0.70 -0.04 3.68 2.83 3d6aA1 PRO 561 HD3 -0.11 0.04 -0.08 -0.04 3.65 3.46 3d6aA1 LEU 562 H -0.20 0.22 -0.40 -0.55 8.37 7.44 3d6aA1 LEU 562 HA -0.35 0.09 0.45 -0.75 4.35 3.78 3d6aA1 LEU 562 HB2 -0.32 0.16 0.10 -0.04 1.64 1.53 3d6aA1 LEU 562 HB3 -0.84 -0.05 -0.06 -0.04 1.64 0.65 3d6aA1 LEU 562 HG -0.45 0.13 0.05 -0.04 1.64 1.33 3d6aA1 LEU 562 HD13 -0.79 -0.03 -0.04 -0.04 0.93 0.02 3d6aA1 LEU 562 HD23 -1.07 -0.01 -0.07 -0.04 0.89 -0.30 3d6aA1 LEU 563 H -0.07 0.37 -0.20 -0.55 8.37 7.93 3d6aA1 LEU 563 HA 0.08 0.15 0.43 -0.75 4.35 4.26 3d6aA1 LEU 563 HB2 -0.01 -0.01 0.04 -0.04 1.64 1.62 3d6aA1 LEU 563 HB3 0.03 -0.04 0.07 -0.04 1.64 1.65 3d6aA1 LEU 563 HG -0.02 0.19 -0.11 -0.04 1.64 1.67 3d6aA1 LEU 563 HD13 0.01 -0.04 -0.13 -0.04 0.93 0.73 3d6aA1 LEU 563 HD23 0.08 -0.00 -0.27 -0.04 0.89 0.66 3d6aA1 GLY 564 H -0.03 0.19 -0.72 -0.55 8.43 7.32 3d6aA1 GLY 564 HA2 -0.02 0.02 0.25 -0.51 4.01 3.75 3d6aA1 GLY 564 HA3 0.01 0.01 0.49 -0.51 4.01 4.01 3d6aA1 LEU 565 H -0.03 0.67 0.01 -0.55 8.37 8.47 3d6aA1 LEU 565 HA -0.01 0.16 0.77 -0.75 4.35 4.52 3d6aA1 LEU 565 HB2 -0.01 -0.08 0.02 -0.04 1.64 1.52 3d6aA1 LEU 565 HB3 -0.00 0.04 -0.02 -0.04 1.64 1.62 3d6aA1 LEU 565 HG 0.01 0.07 -0.24 -0.04 1.64 1.44 3d6aA1 LEU 565 HD13 0.01 -0.03 -0.04 -0.04 0.93 0.83 3d6aA1 LEU 565 HD23 0.01 0.01 -0.04 -0.04 0.89 0.82 3d6aA1 PRO 566 HA -0.04 0.11 0.48 -0.51 4.44 4.47 3d6aA1 PRO 566 HB2 -0.01 0.06 -0.02 -0.04 2.28 2.27 3d6aA1 PRO 566 HB3 -0.02 -0.00 0.07 -0.04 2.02 2.02 3d6aA1 PRO 566 HG2 0.00 -0.01 -0.00 -0.04 2.03 1.98 3d6aA1 PRO 566 HG3 -0.00 0.01 0.05 -0.04 2.03 2.04 3d6aA1 PRO 566 HD2 -0.00 0.06 0.17 -0.04 3.68 3.87 3d6aA1 PRO 566 HD3 -0.01 0.19 0.16 -0.04 3.65 3.95 3d6aA1 PRO 567 HA -0.08 0.02 0.38 -0.51 4.44 4.25 3d6aA1 PRO 567 HB2 -0.08 -0.01 -0.04 -0.04 2.28 2.10 3d6aA1 PRO 567 HB3 -0.28 -0.03 0.06 -0.04 2.02 1.73 3d6aA1 PRO 567 HG2 -0.17 -0.02 0.04 -0.04 2.03 1.84 3d6aA1 PRO 567 HG3 -0.20 0.08 0.03 -0.04 2.03 1.91 3d6aA1 PRO 567 HD2 -0.06 0.05 0.15 -0.04 3.68 3.77 3d6aA1 PRO 567 HD3 -0.09 0.20 0.16 -0.04 3.65 3.87 3d6aA1 ARG 568 H 0.05 0.06 0.09 -0.55 8.46 8.11 3d6aA1 ARG 568 HA 0.08 0.11 0.49 -0.75 4.34 4.27 3d6aA1 ARG 568 HB2 0.17 0.04 0.10 -0.04 1.90 2.17 3d6aA1 ARG 568 HB3 0.25 -0.06 -0.06 -0.04 1.80 1.89 3d6aA1 ARG 568 HG2 0.12 -0.10 0.03 -0.04 1.67 1.69 3d6aA1 ARG 568 HG3 0.10 0.09 0.03 -0.04 1.67 1.85 3d6aA1 ARG 568 HD2 0.28 -0.07 -0.09 -0.04 3.22 3.30 3d6aA1 ARG 568 HD3 0.13 -0.01 -0.22 -0.04 3.22 3.08 3d6aA1 GLU 569 H 0.07 0.14 0.13 -0.55 8.60 8.39 3d6aA1 GLU 569 HA 0.05 0.12 0.58 -0.75 4.29 4.28 3d6aA1 GLU 569 HB2 0.03 0.15 0.16 -0.04 2.09 2.40 3d6aA1 GLU 569 HB3 0.04 -0.14 0.11 -0.04 1.99 1.96 3d6aA1 GLU 569 HG2 0.01 0.02 0.13 -0.04 2.34 2.46 3d6aA1 GLU 569 HG3 0.02 0.12 0.06 -0.04 2.34 2.49 3d6aA1 CYS 570 H -0.15 0.18 0.15 -0.55 8.50 8.14 3d6aA1 CYS 570 HA -0.79 0.11 0.27 -0.75 4.58 3.41 3d6aA1 CYS 570 HB2 -0.64 0.03 0.15 -0.04 2.97 2.47 3d6aA1 CYS 570 HB3 -0.16 0.00 0.11 -0.04 2.97 2.88 3d6aA1 GLY 571 H -0.01 0.09 -0.18 -0.55 8.43 7.78 3d6aA1 GLY 571 HA2 0.08 0.11 0.41 -0.51 4.01 4.10 3d6aA1 GLY 571 HA3 0.04 0.09 0.25 -0.51 4.01 3.88 3d6aA1 ASP 572 H 0.05 0.07 -0.19 -0.55 8.40 7.79 3d6aA1 ASP 572 HA 0.04 0.10 0.47 -0.75 4.63 4.49 3d6aA1 ASP 572 HB2 0.08 0.05 0.12 -0.04 2.71 2.92 3d6aA1 ASP 572 HB3 0.06 0.07 0.01 -0.04 2.70 2.79 3d6aA1 PHE 573 H 0.21 0.61 -0.17 -0.55 8.34 8.44 3d6aA1 PHE 573 HA 0.09 0.04 0.44 -0.75 4.62 4.44 3d6aA1 PHE 573 HB2 0.11 -0.01 -0.05 -0.04 3.15 3.15 3d6aA1 PHE 573 HB3 -0.07 0.09 0.03 -0.04 3.06 3.07 3d6aA1 PHE 573 HD2 0.16 0.04 -0.05 -0.04 7.28 7.40 3d6aA1 PHE 573 HE2 0.22 0.04 0.02 -0.04 7.38 7.63 3d6aA1 PHE 573 HZ 0.32 -0.08 -0.00 -0.04 7.32 7.51 3d6aA1 ALA 574 H 0.21 0.53 -0.14 -0.55 8.40 8.45 3d6aA1 ALA 574 HA 0.04 -0.01 0.45 -0.75 4.34 4.06 3d6aA1 ALA 574 HB3 0.21 0.02 0.09 -0.04 1.41 1.70 3d6aA1 GLN 575 H 0.01 0.37 -0.28 -0.55 8.47 8.03 3d6aA1 GLN 575 HA -0.06 0.05 0.52 -0.75 4.36 4.12 3d6aA1 GLN 575 HB2 0.00 0.09 0.19 -0.04 2.15 2.40 3d6aA1 GLN 575 HB3 -0.02 -0.02 0.05 -0.04 2.02 1.99 3d6aA1 GLN 575 HG2 -0.02 -0.02 0.02 -0.04 2.40 2.35 3d6aA1 GLN 575 HG3 -0.00 -0.03 0.00 -0.04 2.39 2.32 3d6aA1 GLN 575 HE21 0.01 -0.05 -0.04 -0.04 6.97 6.85 3d6aA1 GLN 575 HE22 0.00 0.03 -0.00 -0.04 7.69 7.67 3d6aA1 LEU 576 H -0.05 0.39 -0.16 -0.55 8.37 8.01 3d6aA1 LEU 576 HA -0.05 0.07 0.45 -0.75 4.35 4.07 3d6aA1 LEU 576 HB2 0.00 0.07 0.11 -0.04 1.64 1.78 3d6aA1 LEU 576 HB3 -0.08 0.05 0.11 -0.04 1.64 1.69 3d6aA1 LEU 576 HG -0.01 0.00 0.02 -0.04 1.64 1.61 3d6aA1 LEU 576 HD13 0.05 -0.01 -0.04 -0.04 0.93 0.89 3d6aA1 LEU 576 HD23 0.01 -0.01 -0.20 -0.04 0.89 0.65 3d6aA1 VAL 577 H -0.26 0.47 -0.17 -0.55 8.24 7.72 3d6aA1 VAL 577 HA -0.14 0.06 0.26 -0.75 4.13 3.56 3d6aA1 VAL 577 HB -0.16 -0.17 0.05 -0.04 2.12 1.79 3d6aA1 VAL 577 HG13 -0.49 0.09 -0.01 -0.04 0.97 0.51 3d6aA1 VAL 577 HG23 -0.48 0.06 -0.08 -0.04 0.95 0.41 3d6aA1 ARG 578 H -0.15 0.30 -0.65 -0.55 8.46 7.41 3d6aA1 ARG 578 HA -0.14 0.05 0.64 -0.75 4.34 4.13 3d6aA1 ARG 578 HB2 -0.15 0.01 0.08 -0.04 1.90 1.80 3d6aA1 ARG 578 HB3 -0.10 0.22 0.06 -0.04 1.80 1.95 3d6aA1 ARG 578 HG2 -0.08 0.00 -0.02 -0.04 1.67 1.53 3d6aA1 ARG 578 HG3 -0.11 -0.04 0.10 -0.04 1.67 1.58 3d6aA1 ARG 578 HD2 -0.08 -0.04 0.02 -0.04 3.22 3.07 3d6aA1 ARG 578 HD3 -0.11 -0.01 0.02 -0.04 3.22 3.08 3d6aA1 LYS 579 H -0.08 0.44 -0.22 -0.55 8.42 8.00 3d6aA1 LYS 579 HA -0.06 0.11 0.38 -0.75 4.32 4.00 3d6aA1 LYS 579 HB2 -0.04 0.14 0.09 -0.04 1.87 2.02 3d6aA1 LYS 579 HB3 -0.04 -0.05 0.12 -0.04 1.79 1.78 3d6aA1 LYS 579 HG2 -0.06 0.16 0.06 -0.04 1.46 1.58 3d6aA1 LYS 579 HG3 -0.03 -0.06 0.01 -0.04 1.46 1.33 3d6aA1 LYS 579 HD2 -0.03 -0.04 -0.01 -0.04 1.69 1.57 3d6aA1 LYS 579 HD3 -0.05 0.04 -0.10 -0.04 1.68 1.53 3d6aA1 LYS 579 HE2 -0.05 -0.00 -0.07 -0.04 2.99 2.82 3d6aA1 LYS 579 HE3 -0.04 0.00 -0.03 -0.04 2.99 2.89 3d6aA1 ILE 580 H -0.07 0.12 -0.31 -0.55 8.25 7.44 3d6aA1 ILE 580 HA -0.04 0.20 0.76 -0.75 4.18 4.34 3d6aA1 ILE 580 HB -0.06 -0.10 0.10 -0.04 1.89 1.79 3d6aA1 ILE 580 HG12 -0.02 0.05 -0.08 -0.04 1.49 1.39 3d6aA1 ILE 580 HG13 -0.04 -0.02 -0.15 -0.04 1.21 0.96 3d6aA1 ILE 580 HG23 -0.04 0.04 -0.08 -0.04 0.93 0.80 3d6aA1 ILE 580 HD13 -0.02 -0.05 -0.05 -0.04 0.88 0.72 3d6aA1 PRO 581 HA -0.08 0.05 0.48 -0.51 4.44 4.38 3d6aA1 PRO 581 HB2 -0.07 0.12 0.08 -0.04 2.28 2.37 3d6aA1 PRO 581 HB3 -0.07 0.02 0.12 -0.04 2.02 2.05 3d6aA1 PRO 581 HG2 -0.05 0.01 -0.03 -0.04 2.03 1.92 3d6aA1 PRO 581 HG3 -0.05 0.03 0.09 -0.04 2.03 2.06 3d6aA1 PRO 581 HD2 -0.04 0.01 0.27 -0.04 3.68 3.88 3d6aA1 PRO 581 HD3 -0.05 0.30 0.28 -0.04 3.65 4.14 3d6aA1 SER 582 H -0.07 0.06 0.13 -0.55 8.46 8.04 3d6aA1 SER 582 HA -0.12 0.21 0.46 -0.75 4.49 4.28 3d6aA1 SER 582 HB2 -0.02 0.02 0.10 -0.04 3.95 4.01 3d6aA1 SER 582 HB3 -0.02 -0.11 0.04 -0.04 3.93 3.80 3d6aA1 LEU 583 H -0.09 0.37 -0.18 -0.55 8.37 7.92 3d6aA1 LEU 583 HA -0.05 0.33 0.28 -0.75 4.35 4.16 3d6aA1 LEU 583 HB2 -0.06 0.04 -0.31 -0.04 1.64 1.27 3d6aA1 LEU 583 HB3 -0.05 0.02 0.13 -0.04 1.64 1.70 3d6aA1 LEU 583 HG -0.08 0.09 -0.35 -0.04 1.64 1.26 3d6aA1 LEU 583 HD13 -0.03 0.02 -0.04 -0.04 0.93 0.85 3d6aA1 LEU 583 HD23 -0.03 -0.03 -0.20 -0.04 0.89 0.59 3d6aA1 GLY 584 H -0.07 0.43 -0.43 -0.55 8.43 7.81 3d6aA1 GLY 584 HA2 -0.03 0.01 0.46 -0.51 4.01 3.94 3d6aA1 GLY 584 HA3 -0.04 0.01 0.26 -0.51 4.01 3.73 3d6aA1 MET 585 H -0.01 0.17 0.24 -0.55 8.47 8.32 3d6aA1 MET 585 HA 0.01 0.39 1.03 -0.75 4.52 5.20 3d6aA1 MET 585 HB2 -0.01 -0.01 0.04 -0.04 2.15 2.12 3d6aA1 MET 585 HB3 0.01 -0.04 -0.09 -0.04 2.03 1.88 3d6aA1 MET 585 HG2 -0.01 -0.01 -0.19 -0.04 2.63 2.38 3d6aA1 MET 585 HG3 -0.02 0.27 -0.22 -0.04 2.56 2.54 3d6aA1 MET 585 HE3 -0.04 -0.00 -0.08 -0.04 2.10 1.93 3d6aA1 CYS 586 H 0.06 0.52 0.32 -0.55 8.50 8.85 3d6aA1 CYS 586 HA 0.08 0.10 0.79 -0.75 4.58 4.80 3d6aA1 CYS 586 HB2 0.04 -0.01 -0.17 -0.04 2.97 2.79 3d6aA1 CYS 586 HB3 0.05 -0.05 0.16 -0.04 2.97 3.09 3d6aA1 PHE 587 H 0.19 0.27 0.20 -0.55 8.34 8.45 3d6aA1 PHE 587 HA 0.05 0.31 1.18 -0.75 4.62 5.40 3d6aA1 PHE 587 HB2 0.03 -0.11 -0.13 -0.04 3.15 2.90 3d6aA1 PHE 587 HB3 0.04 0.18 -0.11 -0.04 3.06 3.13 3d6aA1 PHE 587 HD2 0.05 0.12 -0.28 -0.04 7.28 7.12 3d6aA1 PHE 587 HE2 0.06 -0.05 -0.19 -0.04 7.38 7.16 3d6aA1 PHE 587 HZ 0.05 0.04 -0.13 -0.04 7.32 7.24 3d6aA1 CYS 588 H -0.07 0.67 0.36 -0.55 8.50 8.91 3d6aA1 CYS 588 HA -0.07 0.26 1.00 -0.75 4.58 5.02 3d6aA1 CYS 588 HB2 -0.03 -0.02 0.12 -0.04 2.97 2.99 3d6aA1 CYS 588 HB3 0.30 0.03 -0.12 -0.04 2.97 3.13 3d6aA1 GLU 589 H -0.09 0.63 0.29 -0.55 8.60 8.89 3d6aA1 GLU 589 HA -0.18 0.32 1.05 -0.75 4.29 4.74 3d6aA1 GLU 589 HB2 -0.17 -0.04 0.04 -0.04 2.09 1.87 3d6aA1 GLU 589 HB3 -0.18 0.03 -0.12 -0.04 1.99 1.67 3d6aA1 GLU 589 HG2 -0.22 0.15 -0.15 -0.04 2.34 2.08 3d6aA1 GLU 589 HG3 -0.70 -0.08 -0.27 -0.04 2.34 1.25 3d6aA1 GLU 590 H -0.67 0.67 0.18 -0.55 8.60 8.23 3d6aA1 GLU 590 HA -1.05 0.19 0.72 -0.75 4.29 3.39 3d6aA1 GLU 590 HB2 -2.97 -0.01 -0.07 -0.04 2.09 -1.01 3d6aA1 GLU 590 HB3 -0.83 -0.05 0.05 -0.04 1.99 1.11 3d6aA1 GLU 590 HG2 -0.68 0.05 -0.35 -0.04 2.34 1.31 3d6aA1 GLU 590 HG3 -1.67 0.04 -0.28 -0.04 2.34 0.39 3d6aA1 ASN 591 H -0.36 0.87 0.27 -0.55 8.53 8.76 3d6aA1 ASN 591 HA -0.17 0.08 0.76 -0.75 4.76 4.67 3d6aA1 ASN 591 HB2 -0.13 0.10 0.11 -0.04 2.88 2.93 3d6aA1 ASN 591 HB3 -0.14 -0.13 0.19 -0.04 2.79 2.67 3d6aA1 ASN 591 HD21 -0.05 -0.01 0.00 -0.04 7.03 6.93 3d6aA1 ASN 591 HD22 -0.07 0.07 0.01 -0.04 7.74 7.71 3d6aA1 ARG 592 H -0.13 0.22 0.19 -0.55 8.46 8.18 3d6aA1 ARG 592 HA -0.14 0.15 0.35 -0.75 4.34 3.94 3d6aA1 ARG 592 HB2 -0.09 0.17 0.18 -0.04 1.90 2.12 3d6aA1 ARG 592 HB3 -0.07 -0.09 0.21 -0.04 1.80 1.81 3d6aA1 ARG 592 HG2 -0.05 0.01 0.02 -0.04 1.67 1.61 3d6aA1 ARG 592 HG3 -0.05 -0.04 -0.26 -0.04 1.67 1.28 3d6aA1 ARG 592 HD2 -0.05 0.09 0.05 -0.04 3.22 3.27 3d6aA1 ARG 592 HD3 -0.04 -0.04 0.00 -0.04 3.22 3.11 3d6aA1 GLU 593 H -0.07 0.04 -0.07 -0.55 8.60 7.95 3d6aA1 GLU 593 HA -0.05 0.19 0.26 -0.75 4.29 3.94 3d6aA1 GLU 593 HB2 -0.03 0.02 0.08 -0.04 2.09 2.12 3d6aA1 GLU 593 HB3 -0.04 0.01 0.06 -0.04 1.99 1.99 3d6aA1 GLU 593 HG2 -0.05 -0.01 0.06 -0.04 2.34 2.30 3d6aA1 GLU 593 HG3 -0.05 -0.02 -0.03 -0.04 2.34 2.20 3d6aA1 ASP 594 H -0.08 0.01 -0.24 -0.55 8.40 7.54 3d6aA1 ASP 594 HA -0.04 0.28 1.01 -0.75 4.63 5.14 3d6aA1 ASP 594 HB2 -0.03 0.03 0.14 -0.04 2.71 2.80 3d6aA1 ASP 594 HB3 -0.04 -0.03 -0.07 -0.04 2.70 2.52 3d6aA1 GLY 595 H -0.11 0.41 -0.06 -0.55 8.43 8.12 3d6aA1 GLY 595 HA2 -0.16 0.10 0.29 -0.51 4.01 3.73 3d6aA1 GLY 595 HA3 -0.05 0.04 0.40 -0.51 4.01 3.89 3d6aA1 LYS 596 H -0.12 -0.07 -0.26 -0.55 8.42 7.42 3d6aA1 LYS 596 HA 0.04 0.19 0.68 -0.75 4.32 4.48 3d6aA1 LYS 596 HB2 -0.02 0.02 -0.02 -0.04 1.87 1.81 3d6aA1 LYS 596 HB3 -0.05 -0.13 0.02 -0.04 1.79 1.58 3d6aA1 LYS 596 HG2 0.03 0.20 -0.18 -0.04 1.46 1.47 3d6aA1 LYS 596 HG3 0.04 0.05 0.04 -0.04 1.46 1.56 3d6aA1 LYS 596 HD2 -0.01 -0.06 -0.03 -0.04 1.69 1.55 3d6aA1 LYS 596 HD3 -0.01 -0.06 -0.08 -0.04 1.68 1.49 3d6aA1 LYS 596 HE2 0.02 0.00 0.01 -0.04 2.99 2.98 3d6aA1 LYS 596 HE3 0.02 0.10 0.02 -0.04 2.99 3.09 3d6aA1 TRP 597 H 0.29 0.28 0.19 -0.55 7.97 8.18 3d6aA1 TRP 597 HA -0.06 0.27 0.82 -0.75 4.62 4.89 3d6aA1 TRP 597 HB2 -0.05 0.21 -0.12 -0.04 3.23 3.23 3d6aA1 TRP 597 HB3 -0.07 -0.08 -0.21 -0.04 3.23 2.82 3d6aA1 TRP 597 HD1 -0.04 0.12 0.07 -0.04 7.22 7.33 3d6aA1 TRP 597 HE1 -0.04 0.03 -0.05 -0.04 10.20 10.10 3d6aA1 TRP 597 HE3 -0.12 -0.08 -0.56 -0.04 7.59 6.79 3d6aA1 TRP 597 HZ2 -0.03 0.04 -0.09 -0.04 7.44 7.32 3d6aA1 TRP 597 HZ3 -0.11 0.04 -0.27 -0.04 7.13 6.75 3d6aA1 TRP 597 HH2 -0.04 0.02 -0.26 -0.04 7.19 6.87 3d6aA1 ASP 598 H 0.06 0.67 0.31 -0.55 8.40 8.89 3d6aA1 ASP 598 HA 0.06 0.13 0.76 -0.75 4.63 4.83 3d6aA1 ASP 598 HB2 -0.02 -0.00 0.02 -0.04 2.71 2.67 3d6aA1 ASP 598 HB3 0.01 0.09 0.01 -0.04 2.70 2.76 3d6aA1 LEU 599 H 0.04 0.11 0.13 -0.55 8.37 8.10 3d6aA1 LEU 599 HA 0.02 0.24 0.85 -0.75 4.35 4.70 3d6aA1 LEU 599 HB2 0.03 -0.06 0.17 -0.04 1.64 1.74 3d6aA1 LEU 599 HB3 0.04 0.02 -0.03 -0.04 1.64 1.63 3d6aA1 LEU 599 HG 0.03 -0.03 -0.01 -0.04 1.64 1.59 3d6aA1 LEU 599 HD13 0.03 -0.01 -0.01 -0.04 0.93 0.91 3d6aA1 LEU 599 HD23 0.04 0.03 -0.04 -0.04 0.89 0.88 3d6aA1 VAL 600 H 0.04 0.70 0.37 -0.55 8.24 8.80 3d6aA1 VAL 600 HA 0.05 0.07 0.70 -0.75 4.13 4.20 3d6aA1 VAL 600 HB 0.11 -0.01 0.06 -0.04 2.12 2.23 3d6aA1 VAL 600 HG13 0.00 -0.01 -0.24 -0.04 0.97 0.68 3d6aA1 VAL 600 HG23 0.02 0.02 -0.19 -0.04 0.95 0.76 3d6aA1 ASN 601 H 0.09 0.06 0.10 -0.55 8.53 8.24 3d6aA1 ASN 601 HA 0.09 0.05 0.51 -0.75 4.76 4.66 3d6aA1 ASN 601 HB2 0.07 -0.02 0.08 -0.04 2.88 2.96 3d6aA1 ASN 601 HB3 0.04 0.12 0.01 -0.04 2.79 2.93 3d6aA1 ASN 601 HD21 0.03 -0.04 0.01 -0.04 7.03 6.99 3d6aA1 ASN 601 HD22 0.03 0.03 0.01 -0.04 7.74 7.77 3d6aA1 PRO 602 HA -0.14 0.08 0.43 -0.51 4.44 4.30 3d6aA1 PRO 602 HB2 -0.05 0.20 0.01 -0.04 2.28 2.40 3d6aA1 PRO 602 HB3 -0.06 -0.02 -0.01 -0.04 2.02 1.90 3d6aA1 PRO 602 HG2 0.03 0.06 -0.02 -0.04 2.03 2.06 3d6aA1 PRO 602 HG3 0.10 -0.06 -0.07 -0.04 2.03 1.95 3d6aA1 PRO 602 HD2 0.04 0.06 0.18 -0.04 3.68 3.92 3d6aA1 PRO 602 HD3 0.09 0.12 0.27 -0.04 3.65 4.08 3d6aA1 PRO 603 HA -0.13 0.11 0.38 -0.51 4.44 4.29 3d6aA1 PRO 603 HB2 -0.17 0.03 -0.01 -0.04 2.28 2.09 3d6aA1 PRO 603 HB3 -0.28 0.03 0.06 -0.04 2.02 1.79 3d6aA1 PRO 603 HG2 -0.27 0.02 -0.05 -0.04 2.03 1.69 3d6aA1 PRO 603 HG3 -0.51 0.02 -0.02 -0.04 2.03 1.47 3d6aA1 PRO 603 HD2 -0.52 0.04 0.12 -0.04 3.68 3.29 3d6aA1 PRO 603 HD3 -1.70 0.14 0.09 -0.04 3.65 2.15 3d6aA1 VAL 604 H -0.12 0.08 -0.45 -0.55 8.24 7.20 3d6aA1 VAL 604 HA -0.05 0.19 0.75 -0.75 4.13 4.26 3d6aA1 VAL 604 HB -0.04 -0.03 0.00 -0.04 2.12 2.01 3d6aA1 VAL 604 HG13 -0.06 -0.00 -0.41 -0.04 0.97 0.45 3d6aA1 VAL 604 HG23 -0.06 0.02 -0.15 -0.04 0.95 0.71 3d6aA1 LYS 605 H -0.03 0.08 0.07 -0.55 8.42 8.00 3d6aA1 LYS 605 HA -0.02 0.05 0.38 -0.75 4.32 3.99 3d6aA1 LYS 605 HB2 -0.01 0.05 0.06 -0.04 1.87 1.93 3d6aA1 LYS 605 HB3 -0.01 -0.06 0.14 -0.04 1.79 1.82 3d6aA1 LYS 605 HG2 -0.01 0.00 0.07 -0.04 1.46 1.47 3d6aA1 LYS 605 HG3 -0.01 -0.01 0.04 -0.04 1.46 1.44 3d6aA1 LYS 605 HD2 -0.00 -0.04 0.01 -0.04 1.69 1.62 3d6aA1 LYS 605 HD3 -0.01 0.04 -0.09 -0.04 1.68 1.58 3d6aA1 LYS 605 HE2 -0.01 0.07 -0.06 -0.04 2.99 2.95 3d6aA1 LYS 605 HE3 -0.00 -0.02 -0.01 -0.04 2.99 2.92 3d6aA1 THR 606 H -0.01 0.03 0.14 -0.55 8.28 7.88 3d6aA1 THR 606 HA -0.02 0.16 0.56 -0.75 4.39 4.34 3d6aA1 THR 606 HB -0.02 -0.01 0.07 -0.04 4.32 4.32 3d6aA1 THR 606 HG23 -0.01 0.01 0.07 -0.04 1.22 1.25 3d6aA1 LEU 607 H -0.02 0.22 0.08 -0.55 8.37 8.10 3d6aA1 LEU 607 HA 0.01 0.16 0.85 -0.75 4.35 4.61 3d6aA1 LEU 607 HB2 -0.03 0.09 -0.11 -0.04 1.64 1.54 3d6aA1 LEU 607 HB3 -0.03 0.04 0.07 -0.04 1.64 1.69 3d6aA1 LEU 607 HG 0.14 -0.06 -0.38 -0.04 1.64 1.30 3d6aA1 LEU 607 HD13 0.12 -0.00 -0.13 -0.04 0.93 0.88 3d6aA1 LEU 607 HD23 -0.11 0.00 -0.08 -0.04 0.89 0.66 3d6aA1 THR 608 H 0.04 0.26 0.06 -0.55 8.28 8.09 3d6aA1 THR 608 HA -0.05 0.18 0.94 -0.75 4.39 4.70 3d6aA1 THR 608 HB 0.01 -0.00 0.08 -0.04 4.32 4.37 3d6aA1 THR 608 HG23 -0.02 0.00 -0.10 -0.04 1.22 1.06 3d6aA1 HIS 609 H -0.20 0.28 0.17 -0.55 8.41 8.11 3d6aA1 HIS 609 HA 0.02 0.10 0.59 -0.75 4.63 4.58 3d6aA1 HIS 609 HB2 0.05 -0.03 0.12 -0.04 3.26 3.36 3d6aA1 HIS 609 HB3 0.09 0.07 -0.19 -0.04 3.20 3.13 3d6aA1 HIS 609 HD2 0.10 0.02 -0.21 -0.04 6.97 6.83 3d6aA1 HIS 609 HE1 0.05 -0.09 -0.07 -0.04 7.75 7.59 3d6aA1 GLY 610 H 0.14 0.10 0.13 -0.55 8.43 8.26 3d6aA1 GLY 610 HA2 0.02 0.09 0.56 -0.51 4.01 4.16 3d6aA1 GLY 610 HA3 0.05 0.05 0.36 -0.51 4.01 3.96 3d6aA1 ALA 611 H 0.03 0.08 0.15 -0.55 8.40 8.11 3d6aA1 ALA 611 HA 0.07 0.13 0.68 -0.75 4.34 4.47 3d6aA1 ALA 611 HB3 0.01 0.01 0.05 -0.04 1.41 1.44 3d6aA1 ASN 612 H 0.02 0.22 0.10 -0.55 8.53 8.32 3d6aA1 ASN 612 HA -0.00 0.15 0.70 -0.75 4.76 4.85 3d6aA1 ASN 612 HB2 -0.01 -0.00 -0.06 -0.04 2.88 2.76 3d6aA1 ASN 612 HB3 0.00 -0.03 0.05 -0.04 2.79 2.77 3d6aA1 ASN 612 HD21 -0.07 -0.02 0.03 -0.04 7.03 6.93 3d6aA1 ASN 612 HD22 -0.03 0.13 0.11 -0.04 7.74 7.90 3d6aA1 SER 613 H 0.02 0.13 0.04 -0.55 8.46 8.12 3d6aA1 SER 613 HA 0.07 0.07 0.50 -0.75 4.49 4.38 3d6aA1 SER 613 HB2 0.18 0.07 0.11 -0.04 3.95 4.26 3d6aA1 SER 613 HB3 0.09 -0.03 0.05 -0.04 3.93 4.00 3d6aA1 VAL 614 H 0.15 0.08 0.17 -0.55 8.24 8.10 3d6aA1 VAL 614 HA 0.17 0.06 0.55 -0.75 4.13 4.16 3d6aA1 VAL 614 HB 0.18 0.03 0.14 -0.04 2.12 2.42 3d6aA1 VAL 614 HG13 0.23 -0.00 0.01 -0.04 0.97 1.17 3d6aA1 VAL 614 HG23 0.20 0.00 0.02 -0.04 0.95 1.13 3d6aA1 PHE 615 H 0.17 0.21 0.17 -0.55 8.34 8.34 3d6aA1 PHE 615 HA -0.51 0.09 0.73 -0.75 4.62 4.18 3d6aA1 PHE 615 HB2 -0.30 0.17 -0.31 -0.04 3.15 2.66 3d6aA1 PHE 615 HB3 -0.17 -0.00 -0.03 -0.04 3.06 2.82 3d6aA1 PHE 615 HD2 -1.10 0.05 -0.05 -0.04 7.28 6.13 3d6aA1 PHE 615 HE2 -0.46 0.03 -0.06 -0.04 7.38 6.85 3d6aA1 PHE 615 HZ -0.00 0.02 -0.03 -0.04 7.32 7.27 3d6aA1 ASN 616 H -0.70 0.27 0.08 -0.55 8.53 7.63 3d6aA1 ASN 616 HA -0.55 0.13 0.54 -0.75 4.76 4.13 3d6aA1 ASN 616 HB2 -0.03 0.15 -0.02 -0.04 2.88 2.94 3d6aA1 ASN 616 HB3 0.05 -0.03 0.15 -0.04 2.79 2.92 3d6aA1 ASN 616 HD21 -0.02 0.02 0.06 -0.04 7.03 7.05 3d6aA1 ASN 616 HD22 -0.03 0.13 0.12 -0.04 7.74 7.91 3d6aA1 TRP 617 H -0.50 0.23 0.09 -0.55 7.97 7.24 3d6aA1 TRP 617 HA -0.41 0.11 0.33 -0.75 4.62 3.89 3d6aA1 TRP 617 HB2 -0.11 0.04 0.10 -0.04 3.23 3.22 3d6aA1 TRP 617 HB3 -0.13 -0.01 0.11 -0.04 3.23 3.15 3d6aA1 TRP 617 HD1 0.01 -0.00 -0.09 -0.04 7.22 7.09 3d6aA1 TRP 617 HE1 0.04 0.03 -0.04 -0.04 10.20 10.19 3d6aA1 TRP 617 HE3 0.23 -0.05 0.00 -0.04 7.59 7.73 3d6aA1 TRP 617 HZ2 0.07 0.02 -0.01 -0.04 7.44 7.47 3d6aA1 TRP 617 HZ3 0.18 0.02 -0.02 -0.04 7.13 7.27 3d6aA1 TRP 617 HH2 0.11 0.03 -0.02 -0.04 7.19 7.27 3d6aA1 ARG 618 H -0.01 0.06 -0.08 -0.55 8.46 7.88 3d6aA1 ARG 618 HA -0.17 0.13 0.43 -0.75 4.34 3.97 3d6aA1 ARG 618 HB2 -0.01 -0.06 0.07 -0.04 1.90 1.86 3d6aA1 ARG 618 HB3 -0.03 0.08 -0.03 -0.04 1.80 1.78 3d6aA1 ARG 618 HG2 0.02 0.05 0.01 -0.04 1.67 1.71 3d6aA1 ARG 618 HG3 0.08 -0.06 0.03 -0.04 1.67 1.67 3d6aA1 ARG 618 HD2 0.04 0.03 0.00 -0.04 3.22 3.25 3d6aA1 ARG 618 HD3 0.02 -0.01 0.01 -0.04 3.22 3.21 3d6aA1 ASN 619 H -0.01 -0.02 -0.24 -0.55 8.53 7.72 3d6aA1 ASN 619 HA -0.00 0.07 0.50 -0.75 4.76 4.58 3d6aA1 ASN 619 HB2 0.22 0.09 0.17 -0.04 2.88 3.32 3d6aA1 ASN 619 HB3 0.10 0.05 -0.01 -0.04 2.79 2.89 3d6aA1 ASN 619 HD21 0.05 0.02 0.00 -0.04 7.03 7.06 3d6aA1 ASN 619 HD22 0.11 0.02 -0.00 -0.04 7.74 7.83 3d6aA1 TRP 620 H 0.41 0.53 0.03 -0.55 7.97 8.39 3d6aA1 TRP 620 HA -0.08 -0.00 0.32 -0.75 4.62 4.10 3d6aA1 TRP 620 HB2 -0.17 0.00 0.18 -0.04 3.23 3.21 3d6aA1 TRP 620 HB3 -0.30 0.04 -0.05 -0.04 3.23 2.88 3d6aA1 TRP 620 HD1 0.22 0.02 -0.02 -0.04 7.22 7.39 3d6aA1 TRP 620 HE1 0.23 0.00 -0.00 -0.04 10.20 10.38 3d6aA1 TRP 620 HE3 -0.07 0.16 0.13 -0.04 7.59 7.76 3d6aA1 TRP 620 HZ2 0.20 0.01 0.02 -0.04 7.44 7.63 3d6aA1 TRP 620 HZ3 0.05 -0.03 -0.03 -0.04 7.13 7.07 3d6aA1 TRP 620 HH2 0.17 0.18 0.01 -0.04 7.19 7.50 3d6aA1 ILE 621 H -0.26 0.29 -0.41 -0.55 8.25 7.33 3d6aA1 ILE 621 HA -0.21 0.09 0.39 -0.75 4.18 3.69 3d6aA1 ILE 621 HB -0.29 -0.06 0.12 -0.04 1.89 1.62 3d6aA1 ILE 621 HG12 -0.65 0.22 0.11 -0.04 1.49 1.14 3d6aA1 ILE 621 HG13 -0.25 0.16 -0.07 -0.04 1.21 1.00 3d6aA1 ILE 621 HG23 -1.14 -0.01 0.00 -0.04 0.93 -0.25 3d6aA1 ILE 621 HD13 -0.22 -0.05 -0.03 -0.04 0.88 0.54 3d6aA1 SER 622 H -0.11 0.50 -0.28 -0.55 8.46 8.03 3d6aA1 SER 622 HA -0.08 0.05 0.26 -0.75 4.49 3.97 3d6aA1 SER 622 HB2 -0.05 -0.07 0.08 -0.04 3.95 3.87 3d6aA1 SER 622 HB3 -0.06 0.05 0.12 -0.04 3.93 4.00