============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. HIS 23 0.900 18.292 24.558 29.102 -99.200 -91.000 PHE 29 1.000 12.583 36.503 24.591 -99.200 -91.000 PHE 31 1.000 13.017 37.171 30.745 -99.200 -91.000 TYR 33 0.840 19.400 43.247 36.328 -99.200 -91.000 TYR 82 0.840 16.155 40.032 22.023 -99.200 -91.000 HIS 100 0.900 16.038 54.788 25.823 -99.200 -91.000 TYR 101 0.840 8.977 54.885 21.956 -99.200 -91.000 HIS 115 0.900 16.319 39.124 16.541 -99.200 -91.000 HIS 123 0.900 17.006 28.608 12.620 -99.200 -91.000 HIS 125 0.900 14.665 24.278 8.322 -99.200 -91.000 HIS 139 0.900 -7.743 21.326 11.482 -99.200 -91.000 TYR 144 0.840 -10.652 17.032 2.742 -99.200 -91.000 PHE 182 1.000 -1.646 14.296 4.771 -99.200 -91.000 TYR 188 0.840 3.324 11.114 -7.938 -99.200 -91.000 TYR 201 0.840 7.011 12.431 -7.677 -99.200 -91.000 PHE 214 1.000 9.209 32.295 -4.687 -99.200 -91.000 TYR 240 0.840 21.530 9.593 -4.292 -99.200 -91.000 TYR 280 0.840 19.676 15.182 -7.500 -99.200 -91.000 TYR 288 0.840 28.910 26.981 -1.777 -99.200 -91.000 PHE 289 1.000 21.565 34.497 -0.547 -99.200 -91.000 TYR 297 0.840 12.518 25.397 -16.880 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3mixA1 GLU 318 HA -0.02 0.03 0.24 -0.75 4.29 3.79 3mixA1 GLU 318 HB2 -0.02 -0.00 0.08 -0.04 2.09 2.11 3mixA1 GLU 318 HB3 -0.02 0.02 -0.09 -0.04 1.99 1.86 3mixA1 GLU 318 HG2 -0.01 -0.00 0.05 -0.04 2.34 2.33 3mixA1 GLU 318 HG3 -0.02 0.04 0.04 -0.04 2.34 2.36 3mixA1 ILE 319 H -0.04 0.25 0.13 -0.55 8.25 8.05 3mixA1 ILE 319 HA -0.03 0.12 0.65 -0.75 4.18 4.17 3mixA1 ILE 319 HB -0.05 0.06 0.09 -0.04 1.89 1.95 3mixA1 ILE 319 HG12 -0.04 -0.09 0.10 -0.04 1.49 1.41 3mixA1 ILE 319 HG13 -0.04 0.06 0.01 -0.04 1.21 1.20 3mixA1 ILE 319 HG23 -0.08 0.01 -0.12 -0.04 0.93 0.71 3mixA1 ILE 319 HD13 -0.07 0.00 -0.11 -0.04 0.88 0.67 3mixA1 LEU 320 H -0.04 0.24 -0.03 -0.55 8.37 8.00 3mixA1 LEU 320 HA -0.01 0.07 0.55 -0.75 4.35 4.20 3mixA1 LEU 320 HB2 -0.01 0.05 0.08 -0.04 1.64 1.72 3mixA1 LEU 320 HB3 0.01 0.06 -0.05 -0.04 1.64 1.62 3mixA1 LEU 320 HG -0.07 -0.08 0.05 -0.04 1.64 1.50 3mixA1 LEU 320 HD13 0.00 0.03 0.06 -0.04 0.93 0.98 3mixA1 LEU 320 HD23 0.10 0.01 0.09 -0.04 0.89 1.04 3mixA1 GLU 321 H -0.01 0.16 -0.39 -0.55 8.60 7.81 3mixA1 GLU 321 HA -0.00 0.08 0.42 -0.75 4.29 4.04 3mixA1 GLU 321 HB2 -0.01 0.28 0.09 -0.04 2.09 2.41 3mixA1 GLU 321 HB3 -0.01 -0.01 0.01 -0.04 1.99 1.95 3mixA1 GLU 321 HG2 -0.01 -0.03 0.03 -0.04 2.34 2.29 3mixA1 GLU 321 HG3 -0.01 0.02 0.05 -0.04 2.34 2.36 3mixA1 GLU 322 H -0.01 0.20 -0.34 -0.55 8.60 7.90 3mixA1 GLU 322 HA -0.01 0.08 0.47 -0.75 4.29 4.07 3mixA1 GLU 322 HB2 -0.02 0.05 0.15 -0.04 2.09 2.23 3mixA1 GLU 322 HB3 -0.02 0.07 0.12 -0.04 1.99 2.12 3mixA1 GLU 322 HG2 -0.01 -0.05 -0.04 -0.04 2.34 2.20 3mixA1 GLU 322 HG3 -0.01 0.02 0.03 -0.04 2.34 2.34 3mixA1 GLU 323 H -0.01 0.61 0.00 -0.55 8.60 8.66 3mixA1 GLU 323 HA -0.01 -0.06 0.43 -0.75 4.29 3.89 3mixA1 GLU 323 HB2 -0.01 0.02 0.14 -0.04 2.09 2.21 3mixA1 GLU 323 HB3 0.02 0.12 0.15 -0.04 1.99 2.24 3mixA1 GLU 323 HG2 0.03 0.00 -0.13 -0.04 2.34 2.20 3mixA1 GLU 323 HG3 0.01 -0.08 0.03 -0.04 2.34 2.26 3mixA1 ALA 324 H 0.01 0.64 -0.22 -0.55 8.40 8.28 3mixA1 ALA 324 HA 0.00 -0.08 0.41 -0.75 4.34 3.92 3mixA1 ALA 324 HB3 0.00 0.02 0.06 -0.04 1.41 1.46 3mixA1 GLU 325 H -0.00 0.40 -0.17 -0.55 8.60 8.28 3mixA1 GLU 325 HA -0.00 0.08 0.42 -0.75 4.29 4.03 3mixA1 GLU 325 HB2 -0.00 0.00 0.10 -0.04 2.09 2.14 3mixA1 GLU 325 HB3 -0.01 -0.05 0.13 -0.04 1.99 2.02 3mixA1 GLU 325 HG2 -0.00 -0.08 -0.02 -0.04 2.34 2.20 3mixA1 GLU 325 HG3 -0.00 -0.00 -0.11 -0.04 2.34 2.18 3mixA1 VAL 326 H -0.01 0.94 0.08 -0.55 8.24 8.71 3mixA1 VAL 326 HA -0.01 -0.03 0.50 -0.75 4.13 3.83 3mixA1 VAL 326 HB -0.01 0.04 0.12 -0.04 2.12 2.23 3mixA1 VAL 326 HG13 -0.01 -0.05 -0.15 -0.04 0.97 0.73 3mixA1 VAL 326 HG23 -0.01 -0.03 -0.01 -0.04 0.95 0.86 3mixA1 ASP 327 H -0.00 0.41 -0.09 -0.55 8.40 8.17 3mixA1 ASP 327 HA -0.01 0.02 0.51 -0.75 4.63 4.40 3mixA1 ASP 327 HB2 -0.00 0.27 0.15 -0.04 2.71 3.09 3mixA1 ASP 327 HB3 -0.01 -0.26 0.19 -0.04 2.70 2.58 3mixA1 GLU 328 H -0.01 0.02 0.12 -0.55 8.60 8.19 3mixA1 GLU 328 HA -0.01 0.30 0.58 -0.75 4.29 4.41 3mixA1 GLU 328 HB2 -0.01 -0.02 0.14 -0.04 2.09 2.17 3mixA1 GLU 328 HB3 -0.01 0.03 0.06 -0.04 1.99 2.03 3mixA1 GLU 328 HG2 -0.01 -0.05 -0.19 -0.04 2.34 2.05 3mixA1 GLU 328 HG3 -0.01 -0.02 0.01 -0.04 2.34 2.28 3mixA1 LEU 329 H -0.00 0.16 -0.31 -0.55 8.37 7.67 3mixA1 LEU 329 HA -0.01 -0.20 0.14 -0.75 4.35 3.53 3mixA1 LEU 329 HB2 -0.00 0.09 0.11 -0.04 1.64 1.80 3mixA1 LEU 329 HB3 -0.01 -0.02 -0.18 -0.04 1.64 1.39 3mixA1 LEU 329 HG -0.00 0.03 0.00 -0.04 1.64 1.63 3mixA1 LEU 329 HD13 -0.00 0.01 -0.08 -0.04 0.93 0.82 3mixA1 LEU 329 HD23 -0.01 0.00 -0.03 -0.04 0.89 0.81 3mixA1 LYS 330 H -0.01 -0.19 0.24 -0.55 8.42 7.91 3mixA1 LYS 330 HA -0.00 0.22 0.92 -0.75 4.32 4.70 3mixA1 LYS 330 HB2 -0.00 -0.04 0.03 -0.04 1.87 1.82 3mixA1 LYS 330 HB3 -0.00 0.18 -0.15 -0.04 1.79 1.78 3mixA1 LYS 330 HG2 -0.00 -0.08 -0.06 -0.04 1.46 1.27 3mixA1 LYS 330 HG3 -0.00 -0.01 0.00 -0.04 1.46 1.40 3mixA1 LYS 330 HD2 -0.00 -0.03 0.09 -0.04 1.69 1.71 3mixA1 LYS 330 HD3 -0.01 0.71 0.32 -0.04 1.68 2.67 3mixA1 LYS 330 HE2 -0.01 -0.23 0.18 -0.04 2.99 2.89 3mixA1 LYS 330 HE3 -0.01 0.02 0.06 -0.04 2.99 3.02 3mixA1 SER 331 H -0.01 -0.05 0.20 -0.55 8.46 8.06 3mixA1 SER 331 HA -0.00 0.23 0.51 -0.75 4.49 4.47 3mixA1 SER 331 HB2 -0.01 0.05 0.16 -0.04 3.95 4.12 3mixA1 SER 331 HB3 -0.01 0.10 0.14 -0.04 3.93 4.13 3mixA1 PRO 332 HA -0.01 0.13 0.47 -0.51 4.44 4.53 3mixA1 PRO 332 HB2 -0.01 0.00 0.06 -0.04 2.28 2.30 3mixA1 PRO 332 HB3 -0.00 0.07 0.09 -0.04 2.02 2.14 3mixA1 PRO 332 HG2 -0.00 0.05 0.10 -0.04 2.03 2.14 3mixA1 PRO 332 HG3 -0.00 0.10 0.11 -0.04 2.03 2.19 3mixA1 PRO 332 HD2 -0.00 0.06 0.25 -0.04 3.68 3.94 3mixA1 PRO 332 HD3 -0.00 0.23 0.22 -0.04 3.65 4.06 3mixA1 GLU 333 H -0.01 0.08 -0.25 -0.55 8.60 7.88 3mixA1 GLU 333 HA -0.01 0.14 0.29 -0.75 4.29 3.95 3mixA1 GLU 333 HB2 -0.01 -0.03 0.02 -0.04 2.09 2.03 3mixA1 GLU 333 HB3 -0.01 0.06 0.02 -0.04 1.99 2.02 3mixA1 GLU 333 HG2 -0.01 0.05 0.01 -0.04 2.34 2.36 3mixA1 GLU 333 HG3 -0.01 0.03 -0.01 -0.04 2.34 2.31 3mixA1 SER 334 H -0.01 0.11 -0.22 -0.55 8.46 7.79 3mixA1 SER 334 HA -0.02 0.20 0.69 -0.75 4.49 4.60 3mixA1 SER 334 HB2 -0.01 0.05 0.06 -0.04 3.95 4.01 3mixA1 SER 334 HB3 -0.01 -0.02 0.02 -0.04 3.93 3.87 3mixA1 VAL 335 H -0.01 0.38 -0.24 -0.55 8.24 7.82 3mixA1 VAL 335 HA -0.01 0.08 0.47 -0.75 4.13 3.92 3mixA1 VAL 335 HB -0.01 0.07 -0.02 -0.04 2.12 2.12 3mixA1 VAL 335 HG13 -0.00 -0.00 -0.13 -0.04 0.97 0.80 3mixA1 VAL 335 HG23 -0.01 0.03 -0.30 -0.04 0.95 0.64 3mixA1 VAL 336 H -0.02 0.26 -0.31 -0.55 8.24 7.63 3mixA1 VAL 336 HA -0.02 0.05 0.31 -0.75 4.13 3.72 3mixA1 VAL 336 HB -0.03 0.03 -0.10 -0.04 2.12 1.98 3mixA1 VAL 336 HG13 -0.02 -0.00 0.02 -0.04 0.97 0.93 3mixA1 VAL 336 HG23 -0.02 0.02 0.03 -0.04 0.95 0.94 3mixA1 GLN 337 H -0.04 0.20 -0.57 -0.55 8.47 7.52 3mixA1 GLN 337 HA -0.11 0.07 0.24 -0.75 4.36 3.80 3mixA1 GLN 337 HB2 -0.05 0.12 0.02 -0.04 2.15 2.20 3mixA1 GLN 337 HB3 -0.09 -0.04 0.02 -0.04 2.02 1.87 3mixA1 GLN 337 HG2 -0.04 0.02 0.05 -0.04 2.40 2.39 3mixA1 GLN 337 HG3 -0.04 -0.04 0.03 -0.04 2.39 2.30 3mixA1 GLN 337 HE21 -0.03 -0.02 -0.03 -0.04 6.97 6.85 3mixA1 GLN 337 HE22 -0.03 0.05 0.01 -0.04 7.69 7.68 3mixA1 LEU 338 H -0.04 0.31 -0.36 -0.55 8.37 7.74 3mixA1 LEU 338 HA 0.04 -0.02 0.47 -0.75 4.35 4.08 3mixA1 LEU 338 HB2 0.00 0.31 0.06 -0.04 1.64 1.97 3mixA1 LEU 338 HB3 0.04 -0.08 -0.04 -0.04 1.64 1.52 3mixA1 LEU 338 HG 0.01 -0.02 0.02 -0.04 1.64 1.60 3mixA1 LEU 338 HD13 0.01 -0.01 -0.03 -0.04 0.93 0.86 3mixA1 LEU 338 HD23 0.04 -0.04 -0.00 -0.04 0.89 0.86 3mixA1 LEU 339 H -0.05 0.60 -0.44 -0.55 8.37 7.93 3mixA1 LEU 339 HA 0.04 0.04 0.65 -0.75 4.35 4.32 3mixA1 LEU 339 HB2 -0.03 0.05 0.19 -0.04 1.64 1.81 3mixA1 LEU 339 HB3 -0.00 -0.04 -0.01 -0.04 1.64 1.55 3mixA1 LEU 339 HG -0.01 0.06 0.02 -0.04 1.64 1.67 3mixA1 LEU 339 HD13 -0.01 -0.03 -0.00 -0.04 0.93 0.85 3mixA1 LEU 339 HD23 0.01 -0.01 -0.12 -0.04 0.89 0.73 3mixA1 HIS 340 H 0.18 0.24 0.11 -0.55 8.41 8.40 3mixA1 HIS 340 HA -0.01 0.05 0.51 -0.75 4.63 4.43 3mixA1 HIS 340 HB2 -0.02 0.04 0.15 -0.04 3.26 3.39 3mixA1 HIS 340 HB3 -0.01 -0.07 -0.07 -0.04 3.20 3.00 3mixA1 HIS 340 HD2 -0.02 0.35 0.02 -0.04 6.97 7.28 3mixA1 HIS 340 HE1 -0.02 -0.06 -0.08 -0.04 7.75 7.55 3mixA1 ILE 341 H 0.01 0.11 0.16 -0.55 8.25 7.97 3mixA1 ILE 341 HA 0.03 0.27 0.81 -0.75 4.18 4.53 3mixA1 ILE 341 HB 0.01 -0.03 0.07 -0.04 1.89 1.90 3mixA1 ILE 341 HG12 -0.01 0.03 -0.07 -0.04 1.49 1.40 3mixA1 ILE 341 HG13 -0.01 -0.01 0.04 -0.04 1.21 1.19 3mixA1 ILE 341 HG23 0.01 0.01 -0.29 -0.04 0.93 0.61 3mixA1 ILE 341 HD13 -0.00 -0.02 -0.11 -0.04 0.88 0.71 3mixA1 ASP 342 H 0.04 -0.02 -0.01 -0.55 8.40 7.86 3mixA1 ASP 342 HA 0.02 0.10 0.38 -0.75 4.63 4.37 3mixA1 ASP 342 HB2 0.05 -0.03 -0.09 -0.04 2.71 2.60 3mixA1 ASP 342 HB3 0.03 0.07 -0.01 -0.04 2.70 2.75 3mixA1 PRO 343 HA -0.00 0.06 0.46 -0.51 4.44 4.45 3mixA1 PRO 343 HB2 0.00 0.08 0.03 -0.04 2.28 2.35 3mixA1 PRO 343 HB3 -0.00 0.04 0.17 -0.04 2.02 2.18 3mixA1 PRO 343 HG2 0.01 0.07 0.13 -0.04 2.03 2.19 3mixA1 PRO 343 HG3 0.00 -0.01 0.15 -0.04 2.03 2.14 3mixA1 PRO 343 HD2 0.01 0.11 0.21 -0.04 3.68 3.97 3mixA1 PRO 343 HD3 0.01 0.12 0.25 -0.04 3.65 3.98 3mixA1 ILE 344 H 0.02 0.19 -0.13 -0.55 8.25 7.77 3mixA1 ILE 344 HA 0.01 0.35 1.05 -0.75 4.18 4.83 3mixA1 ILE 344 HB 0.02 -0.02 0.05 -0.04 1.89 1.89 3mixA1 ILE 344 HG12 -0.00 0.12 -0.17 -0.04 1.49 1.40 3mixA1 ILE 344 HG13 0.00 -0.12 -0.36 -0.04 1.21 0.69 3mixA1 ILE 344 HG23 0.03 0.00 -0.14 -0.04 0.93 0.78 3mixA1 ILE 344 HD13 0.00 0.03 -0.12 -0.04 0.88 0.74 3mixA1 GLU 345 H 0.03 0.68 0.27 -0.55 8.60 9.04 3mixA1 GLU 345 HA 0.09 0.23 1.10 -0.75 4.29 4.96 3mixA1 GLU 345 HB2 0.01 -0.07 0.01 -0.04 2.09 2.00 3mixA1 GLU 345 HB3 0.05 0.03 -0.12 -0.04 1.99 1.91 3mixA1 GLU 345 HG2 0.08 0.00 -0.17 -0.04 2.34 2.22 3mixA1 GLU 345 HG3 0.05 -0.01 -0.45 -0.04 2.34 1.89 3mixA1 PHE 346 H 0.22 0.85 0.33 -0.55 8.34 9.19 3mixA1 PHE 346 HA 0.06 0.28 1.10 -0.75 4.62 5.31 3mixA1 PHE 346 HB2 0.02 -0.01 -0.04 -0.04 3.15 3.08 3mixA1 PHE 346 HB3 0.07 -0.02 0.11 -0.04 3.06 3.18 3mixA1 PHE 346 HD2 0.08 -0.02 -0.14 -0.04 7.28 7.17 3mixA1 PHE 346 HE2 -0.25 -0.03 -0.18 -0.04 7.38 6.89 3mixA1 PHE 346 HZ -0.28 -0.06 -0.14 -0.04 7.32 6.79 3mixA1 GLU 347 H -0.31 0.80 0.37 -0.55 8.60 8.91 3mixA1 GLU 347 HA -0.12 0.37 1.02 -0.75 4.29 4.81 3mixA1 GLU 347 HB2 -0.15 -0.04 0.04 -0.04 2.09 1.90 3mixA1 GLU 347 HB3 -0.16 -0.02 -0.06 -0.04 1.99 1.71 3mixA1 GLU 347 HG2 -0.07 0.06 -0.16 -0.04 2.34 2.12 3mixA1 GLU 347 HG3 -0.06 -0.04 -0.35 -0.04 2.34 1.85 3mixA1 PHE 348 H -0.56 0.47 0.37 -0.55 8.34 8.06 3mixA1 PHE 348 HA -0.12 0.28 1.09 -0.75 4.62 5.12 3mixA1 PHE 348 HB2 0.02 0.05 0.04 -0.04 3.15 3.22 3mixA1 PHE 348 HB3 -0.09 -0.04 -0.15 -0.04 3.06 2.73 3mixA1 PHE 348 HD2 0.03 0.12 -0.32 -0.04 7.28 7.08 3mixA1 PHE 348 HE2 0.10 -0.03 -0.24 -0.04 7.38 7.17 3mixA1 PHE 348 HZ 0.07 0.01 -0.19 -0.04 7.32 7.16 3mixA1 GLY 349 H 0.07 0.67 0.28 -0.55 8.43 8.90 3mixA1 GLY 349 HA2 -0.03 0.24 0.62 -0.51 4.01 4.33 3mixA1 GLY 349 HA3 -0.05 0.24 0.24 -0.51 4.01 3.93 3mixA1 TYR 350 H -0.00 0.20 0.14 -0.55 8.29 8.08 3mixA1 TYR 350 HA 0.12 0.08 0.23 -0.75 4.56 4.23 3mixA1 TYR 350 HB2 0.05 0.02 0.10 -0.04 3.06 3.18 3mixA1 TYR 350 HB3 0.02 0.03 0.10 -0.04 2.98 3.10 3mixA1 TYR 350 HD2 0.02 0.04 -0.11 -0.04 7.15 7.06 3mixA1 TYR 350 HE2 0.02 0.04 0.03 -0.04 6.85 6.89 3mixA1 GLY 351 H -0.47 0.13 -0.01 -0.55 8.43 7.54 3mixA1 GLY 351 HA2 0.01 0.03 0.48 -0.51 4.01 4.02 3mixA1 GLY 351 HA3 -0.14 -0.02 0.16 -0.51 4.01 3.50 3mixA1 LEU 352 H 0.13 0.55 -0.38 -0.55 8.37 8.12 3mixA1 LEU 352 HA 0.02 0.06 0.69 -0.75 4.35 4.37 3mixA1 LEU 352 HB2 0.23 0.14 -0.01 -0.04 1.64 1.96 3mixA1 LEU 352 HB3 0.00 -0.11 0.07 -0.04 1.64 1.56 3mixA1 LEU 352 HG 0.10 0.14 -0.13 -0.04 1.64 1.71 3mixA1 LEU 352 HD13 0.24 0.04 -0.30 -0.04 0.93 0.87 3mixA1 LEU 352 HD23 0.06 -0.01 -0.18 -0.04 0.89 0.71 3mixA1 ILE 353 H 0.15 0.41 -0.40 -0.55 8.25 7.86 3mixA1 ILE 353 HA 0.09 0.03 0.46 -0.75 4.18 4.01 3mixA1 ILE 353 HB 0.15 0.16 0.13 -0.04 1.89 2.30 3mixA1 ILE 353 HG12 0.39 -0.05 0.00 -0.04 1.49 1.79 3mixA1 ILE 353 HG13 0.36 0.03 0.03 -0.04 1.21 1.58 3mixA1 ILE 353 HG23 0.10 -0.02 -0.12 -0.04 0.93 0.85 3mixA1 ILE 353 HD13 0.17 -0.00 0.03 -0.04 0.88 1.04 3mixA1 PRO 354 HA 0.00 0.09 0.38 -0.51 4.44 4.40 3mixA1 PRO 354 HB2 -0.01 -0.04 0.00 -0.04 2.28 2.19 3mixA1 PRO 354 HB3 -0.00 0.09 0.05 -0.04 2.02 2.12 3mixA1 PRO 354 HG2 0.02 0.06 0.07 -0.04 2.03 2.14 3mixA1 PRO 354 HG3 0.03 0.05 0.06 -0.04 2.03 2.13 3mixA1 PRO 354 HD2 0.03 0.21 -0.06 -0.04 3.68 3.82 3mixA1 PRO 354 HD3 0.07 0.13 0.07 -0.04 3.65 3.88 3mixA1 LEU 355 H -0.07 0.20 -0.29 -0.55 8.37 7.67 3mixA1 LEU 355 HA -0.07 -0.05 0.60 -0.75 4.35 4.08 3mixA1 LEU 355 HB2 -0.10 -0.17 0.10 -0.04 1.64 1.43 3mixA1 LEU 355 HB3 -0.07 0.00 0.06 -0.04 1.64 1.59 3mixA1 LEU 355 HG -0.18 0.17 -0.14 -0.04 1.64 1.45 3mixA1 LEU 355 HD13 -0.13 -0.03 -0.10 -0.04 0.93 0.63 3mixA1 LEU 355 HD23 -0.05 -0.01 -0.02 -0.04 0.89 0.78 3mixA1 ALA 356 H -0.20 0.31 -0.29 -0.55 8.40 7.68 3mixA1 ALA 356 HA -0.19 -0.04 0.42 -0.75 4.34 3.77 3mixA1 ALA 356 HB3 -0.49 0.02 0.02 -0.04 1.41 0.92 3mixA1 ASP 357 H -0.04 0.34 -0.16 -0.55 8.40 7.99 3mixA1 ASP 357 HA 0.01 0.13 0.28 -0.75 4.63 4.30 3mixA1 ASP 357 HB2 0.02 0.15 0.09 -0.04 2.71 2.93 3mixA1 ASP 357 HB3 0.01 -0.19 0.06 -0.04 2.70 2.54 3mixA1 ALA 358 H -0.02 0.47 0.14 -0.55 8.40 8.44 3mixA1 ALA 358 HA -0.02 0.24 0.09 -0.75 4.34 3.90 3mixA1 ALA 358 HB3 -0.02 0.05 -0.02 -0.04 1.41 1.38 3mixA1 ASN 359 H -0.00 -0.04 -0.27 -0.55 8.53 7.68 3mixA1 ASN 359 HA -0.00 0.20 0.82 -0.75 4.76 5.03 3mixA1 ASN 359 HB2 0.00 -0.01 0.04 -0.04 2.88 2.87 3mixA1 ASN 359 HB3 0.00 0.06 0.07 -0.04 2.79 2.88 3mixA1 ASN 359 HD21 0.02 0.00 -0.09 -0.04 7.03 6.92 3mixA1 ASN 359 HD22 0.01 0.14 -0.23 -0.04 7.74 7.61 3mixA1 GLN 360 H 0.00 -0.04 0.05 -0.55 8.47 7.94 3mixA1 GLN 360 HA 0.00 0.19 0.69 -0.75 4.36 4.48 3mixA1 GLN 360 HB2 0.01 0.00 0.19 -0.04 2.15 2.31 3mixA1 GLN 360 HB3 0.01 0.03 0.07 -0.04 2.02 2.09 3mixA1 GLN 360 HG2 0.01 -0.14 0.09 -0.04 2.40 2.31 3mixA1 GLN 360 HG3 0.00 0.09 0.09 -0.04 2.39 2.53 3mixA1 GLN 360 HE21 0.04 0.01 -0.05 -0.04 6.97 6.93 3mixA1 GLN 360 HE22 0.03 -0.03 -0.02 -0.04 7.69 7.62 3mixA1 GLY 361 H -0.01 0.16 -0.54 -0.55 8.43 7.50 3mixA1 GLY 361 HA2 -0.01 0.08 0.20 -0.51 4.01 3.76 3mixA1 GLY 361 HA3 -0.01 0.05 0.47 -0.51 4.01 4.01 3mixA1 GLY 362 H -0.03 0.04 0.06 -0.55 8.43 7.96 3mixA1 GLY 362 HA2 -0.05 -0.15 0.46 -0.51 4.01 3.76 3mixA1 GLY 362 HA3 -0.05 0.45 0.86 -0.51 4.01 4.76 3mixA1 ASP 363 H -0.07 0.07 0.22 -0.55 8.40 8.07 3mixA1 ASP 363 HA -0.05 0.16 0.08 -0.75 4.63 4.07 3mixA1 ASP 363 HB2 -0.06 -0.05 0.14 -0.04 2.71 2.70 3mixA1 ASP 363 HB3 -0.06 0.02 0.00 -0.04 2.70 2.62 3mixA1 LEU 364 H -0.11 0.59 -0.08 -0.55 8.37 8.23 3mixA1 LEU 364 HA -0.17 -0.01 0.07 -0.75 4.35 3.48 3mixA1 LEU 364 HB2 -0.20 0.00 -0.11 -0.04 1.64 1.29 3mixA1 LEU 364 HB3 -0.15 0.12 0.08 -0.04 1.64 1.64 3mixA1 LEU 364 HG -0.26 0.01 -0.23 -0.04 1.64 1.12 3mixA1 LEU 364 HD13 -0.53 -0.02 -0.10 -0.04 0.93 0.24 3mixA1 LEU 364 HD23 -0.30 0.02 -0.12 -0.04 0.89 0.45 3mixA1 LEU 365 H -0.08 0.26 -0.03 -0.55 8.37 7.99 3mixA1 LEU 365 HA -0.06 0.07 0.45 -0.75 4.35 4.05 3mixA1 LEU 365 HB2 -0.04 0.06 0.10 -0.04 1.64 1.72 3mixA1 LEU 365 HB3 -0.03 0.02 -0.04 -0.04 1.64 1.55 3mixA1 LEU 365 HG -0.02 -0.01 0.03 -0.04 1.64 1.60 3mixA1 LEU 365 HD13 -0.02 -0.01 0.03 -0.04 0.93 0.89 3mixA1 LEU 365 HD23 -0.01 0.04 0.03 -0.04 0.89 0.91 3mixA1 ASP 366 H -0.05 0.18 -0.11 -0.55 8.40 7.87 3mixA1 ASP 366 HA -0.04 0.05 0.48 -0.75 4.63 4.37 3mixA1 ASP 366 HB2 -0.04 0.08 0.09 -0.04 2.71 2.80 3mixA1 ASP 366 HB3 -0.03 -0.01 -0.00 -0.04 2.70 2.62 3mixA1 ARG 367 H -0.08 0.55 -0.18 -0.55 8.46 8.20 3mixA1 ARG 367 HA -0.06 0.02 0.48 -0.75 4.34 4.03 3mixA1 ARG 367 HB2 -0.13 0.09 0.01 -0.04 1.90 1.83 3mixA1 ARG 367 HB3 -0.10 -0.03 -0.01 -0.04 1.80 1.62 3mixA1 ARG 367 HG2 -0.06 -0.01 -0.05 -0.04 1.67 1.51 3mixA1 ARG 367 HG3 -0.07 0.15 -0.06 -0.04 1.67 1.64 3mixA1 ARG 367 HD2 -0.10 -0.13 -0.17 -0.04 3.22 2.79 3mixA1 ARG 367 HD3 -0.09 0.15 -0.11 -0.04 3.22 3.13 3mixA1 ILE 368 H -0.09 0.52 -0.14 -0.55 8.25 7.98 3mixA1 ILE 368 HA -0.09 0.02 0.48 -0.75 4.18 3.84 3mixA1 ILE 368 HB -0.07 0.11 0.18 -0.04 1.89 2.06 3mixA1 ILE 368 HG12 -0.15 -0.02 -0.03 -0.04 1.49 1.24 3mixA1 ILE 368 HG13 -0.18 0.07 -0.01 -0.04 1.21 1.05 3mixA1 ILE 368 HG23 -0.05 -0.01 -0.10 -0.04 0.93 0.73 3mixA1 ILE 368 HD13 -0.15 -0.02 -0.12 -0.04 0.88 0.55 3mixA1 VAL 369 H -0.05 0.49 -0.07 -0.55 8.24 8.06 3mixA1 VAL 369 HA -0.03 0.03 0.44 -0.75 4.13 3.82 3mixA1 VAL 369 HB -0.03 0.13 0.20 -0.04 2.12 2.38 3mixA1 VAL 369 HG13 -0.02 -0.01 -0.10 -0.04 0.97 0.79 3mixA1 VAL 369 HG23 -0.03 0.03 0.05 -0.04 0.95 0.96 3mixA1 MET 370 H -0.04 0.47 -0.17 -0.55 8.47 8.18 3mixA1 MET 370 HA -0.02 0.00 0.45 -0.75 4.52 4.20 3mixA1 MET 370 HB2 -0.04 0.14 0.19 -0.04 2.15 2.40 3mixA1 MET 370 HB3 -0.03 -0.00 -0.08 -0.04 2.03 1.88 3mixA1 MET 370 HG2 -0.03 -0.02 0.01 -0.04 2.63 2.55 3mixA1 MET 370 HG3 -0.02 -0.02 0.01 -0.04 2.56 2.49 3mixA1 MET 370 HE3 -0.01 -0.00 -0.00 -0.04 2.10 2.04 3mixA1 ILE 371 H -0.04 0.49 -0.15 -0.55 8.25 8.00 3mixA1 ILE 371 HA -0.02 -0.01 0.48 -0.75 4.18 3.87 3mixA1 ILE 371 HB -0.05 0.13 0.19 -0.04 1.89 2.12 3mixA1 ILE 371 HG12 -0.03 -0.04 0.04 -0.04 1.49 1.42 3mixA1 ILE 371 HG13 -0.05 0.19 0.13 -0.04 1.21 1.44 3mixA1 ILE 371 HG23 -0.02 -0.02 -0.11 -0.04 0.93 0.73 3mixA1 ILE 371 HD13 -0.08 -0.05 -0.02 -0.04 0.88 0.69 3mixA1 ARG 372 H -0.03 0.60 -0.13 -0.55 8.46 8.35 3mixA1 ARG 372 HA -0.02 -0.03 0.33 -0.75 4.34 3.87 3mixA1 ARG 372 HB2 -0.02 0.02 0.07 -0.04 1.90 1.93 3mixA1 ARG 372 HB3 -0.02 0.10 0.16 -0.04 1.80 2.00 3mixA1 ARG 372 HG2 -0.02 -0.02 -0.19 -0.04 1.67 1.40 3mixA1 ARG 372 HG3 -0.02 -0.10 0.06 -0.04 1.67 1.57 3mixA1 ARG 372 HD2 -0.02 -0.05 -0.04 -0.04 3.22 3.07 3mixA1 ARG 372 HD3 -0.02 -0.04 -0.06 -0.04 3.22 3.05 3mixA1 ARG 373 H -0.02 0.48 -0.20 -0.55 8.46 8.17 3mixA1 ARG 373 HA -0.02 0.02 0.53 -0.75 4.34 4.12 3mixA1 ARG 373 HB2 -0.02 0.05 0.15 -0.04 1.90 2.04 3mixA1 ARG 373 HB3 -0.01 -0.06 0.06 -0.04 1.80 1.74 3mixA1 ARG 373 HG2 -0.02 -0.08 -0.00 -0.04 1.67 1.53 3mixA1 ARG 373 HG3 -0.02 0.41 0.08 -0.04 1.67 2.10 3mixA1 ARG 373 HD2 -0.01 -0.02 -0.01 -0.04 3.22 3.13 3mixA1 ARG 373 HD3 -0.02 -0.04 -0.03 -0.04 3.22 3.09 3mixA1 GLN 374 H -0.02 0.70 0.05 -0.55 8.47 8.66 3mixA1 GLN 374 HA -0.01 -0.00 0.43 -0.75 4.36 4.02 3mixA1 GLN 374 HB2 -0.01 -0.01 0.13 -0.04 2.15 2.21 3mixA1 GLN 374 HB3 -0.01 0.09 0.20 -0.04 2.02 2.25 3mixA1 GLN 374 HG2 -0.01 -0.03 -0.21 -0.04 2.40 2.11 3mixA1 GLN 374 HG3 -0.01 -0.03 0.02 -0.04 2.39 2.33 3mixA1 GLN 374 HE21 -0.01 -0.03 -0.03 -0.04 6.97 6.85 3mixA1 GLN 374 HE22 -0.01 0.01 -0.03 -0.04 7.69 7.62 3mixA1 LEU 375 H -0.01 0.68 -0.08 -0.55 8.37 8.41 3mixA1 LEU 375 HA -0.01 0.02 0.38 -0.75 4.35 3.98 3mixA1 LEU 375 HB2 -0.01 0.09 0.08 -0.04 1.64 1.76 3mixA1 LEU 375 HB3 -0.00 -0.02 0.01 -0.04 1.64 1.58 3mixA1 LEU 375 HG -0.01 0.05 0.06 -0.04 1.64 1.70 3mixA1 LEU 375 HD13 -0.00 -0.01 -0.06 -0.04 0.93 0.82 3mixA1 LEU 375 HD23 0.00 -0.00 -0.05 -0.04 0.89 0.79 3mixA1 ALA 376 H -0.01 0.46 -0.16 -0.55 8.40 8.14 3mixA1 ALA 376 HA -0.01 0.09 0.37 -0.75 4.34 4.03 3mixA1 ALA 376 HB3 -0.02 0.02 0.06 -0.04 1.41 1.42 3mixA1 LEU 377 H -0.01 0.45 -0.23 -0.55 8.37 8.03 3mixA1 LEU 377 HA -0.00 0.03 0.39 -0.75 4.35 4.02 3mixA1 LEU 377 HB2 -0.01 0.11 0.12 -0.04 1.64 1.82 3mixA1 LEU 377 HB3 -0.00 -0.05 0.03 -0.04 1.64 1.57 3mixA1 LEU 377 HG -0.01 0.13 0.06 -0.04 1.64 1.78 3mixA1 LEU 377 HD13 -0.01 -0.03 -0.03 -0.04 0.93 0.82 3mixA1 LEU 377 HD23 -0.00 -0.02 -0.03 -0.04 0.89 0.80 3mixA1 GLU 378 H -0.01 0.48 0.01 -0.55 8.60 8.54 3mixA1 GLU 378 HA -0.01 0.10 0.63 -0.75 4.29 4.26 3mixA1 GLU 378 HB2 -0.01 -0.02 0.09 -0.04 2.09 2.11 3mixA1 GLU 378 HB3 -0.01 -0.01 0.10 -0.04 1.99 2.03 3mixA1 GLU 378 HG2 -0.02 0.03 -0.15 -0.04 2.34 2.16 3mixA1 GLU 378 HG3 -0.02 -0.01 0.06 -0.04 2.34 2.32 3mixA1 LEU 379 H -0.00 0.54 -0.07 -0.55 8.37 8.29 3mixA1 LEU 379 HA 0.00 0.20 0.78 -0.75 4.35 4.57 3mixA1 LEU 379 HB2 0.00 0.12 0.13 -0.04 1.64 1.86 3mixA1 LEU 379 HB3 0.01 -0.04 0.02 -0.04 1.64 1.59 3mixA1 LEU 379 HG 0.00 -0.05 -0.03 -0.04 1.64 1.52 3mixA1 LEU 379 HD13 0.01 -0.01 -0.04 -0.04 0.93 0.85 3mixA1 LEU 379 HD23 0.00 0.03 -0.13 -0.04 0.89 0.75 3mixA1 GLY 380 H 0.00 0.43 -0.07 -0.55 8.43 8.24 3mixA1 GLY 380 HA2 0.00 0.17 0.29 -0.51 4.01 3.97 3mixA1 GLY 380 HA3 0.02 -0.05 0.40 -0.51 4.01 3.87 3mixA1 LEU 381 H 0.01 0.12 -0.28 -0.55 8.37 7.67 3mixA1 LEU 381 HA 0.01 0.11 0.70 -0.75 4.35 4.41 3mixA1 LEU 381 HB2 0.02 0.05 -0.14 -0.04 1.64 1.53 3mixA1 LEU 381 HB3 0.01 -0.00 -0.05 -0.04 1.64 1.55 3mixA1 LEU 381 HG 0.00 -0.06 -0.59 -0.04 1.64 0.95 3mixA1 LEU 381 HD13 0.01 0.01 -0.22 -0.04 0.93 0.69 3mixA1 LEU 381 HD23 0.01 0.01 -0.15 -0.04 0.89 0.72 3mixA1 VAL 382 H -0.01 0.20 0.03 -0.55 8.24 7.91 3mixA1 VAL 382 HA -0.02 0.16 0.81 -0.75 4.13 4.33 3mixA1 VAL 382 HB -0.02 -0.05 0.13 -0.04 2.12 2.13 3mixA1 VAL 382 HG13 -0.03 0.04 -0.16 -0.04 0.97 0.79 3mixA1 VAL 382 HG23 -0.05 0.02 -0.08 -0.04 0.95 0.80 3mixA1 ILE 383 H -0.01 0.15 0.01 -0.55 8.25 7.85 3mixA1 ILE 383 HA -0.00 0.09 0.29 -0.75 4.18 3.80 3mixA1 ILE 383 HB -0.01 0.07 -0.01 -0.04 1.89 1.90 3mixA1 ILE 383 HG12 -0.01 -0.06 0.04 -0.04 1.49 1.41 3mixA1 ILE 383 HG13 -0.01 0.05 -0.15 -0.04 1.21 1.05 3mixA1 ILE 383 HG23 -0.00 0.01 -0.11 -0.04 0.93 0.79 3mixA1 ILE 383 HD13 -0.02 -0.00 -0.10 -0.04 0.88 0.72 3mixA1 PRO 384 HA -0.00 0.06 0.51 -0.51 4.44 4.50 3mixA1 PRO 384 HB2 0.00 0.04 0.13 -0.04 2.28 2.41 3mixA1 PRO 384 HB3 0.00 -0.02 0.15 -0.04 2.02 2.10 3mixA1 PRO 384 HG2 0.00 0.05 -0.04 -0.04 2.03 2.01 3mixA1 PRO 384 HG3 0.00 0.02 0.10 -0.04 2.03 2.11 3mixA1 PRO 384 HD2 -0.00 0.07 0.15 -0.04 3.68 3.86 3mixA1 PRO 384 HD3 -0.00 0.21 0.19 -0.04 3.65 4.01 3mixA1 VAL 385 H 0.00 0.05 0.12 -0.55 8.24 7.86 3mixA1 VAL 385 HA -0.00 0.02 0.46 -0.75 4.13 3.85 3mixA1 VAL 385 HB 0.01 -0.05 0.10 -0.04 2.12 2.14 3mixA1 VAL 385 HG13 0.01 -0.00 -0.18 -0.04 0.97 0.76 3mixA1 VAL 385 HG23 0.00 0.00 0.07 -0.04 0.95 0.98 3mixA1 VAL 386 H 0.00 0.09 0.15 -0.55 8.24 7.93 3mixA1 VAL 386 HA 0.03 0.24 0.87 -0.75 4.13 4.51 3mixA1 VAL 386 HB -0.00 -0.07 0.03 -0.04 2.12 2.04 3mixA1 VAL 386 HG13 0.06 0.00 -0.28 -0.04 0.97 0.72 3mixA1 VAL 386 HG23 -0.01 0.02 -0.08 -0.04 0.95 0.83 3mixA1 ARG 387 H 0.06 0.78 0.34 -0.55 8.46 9.09 3mixA1 ARG 387 HA 0.06 0.08 0.75 -0.75 4.34 4.48 3mixA1 ARG 387 HB2 0.05 0.04 0.11 -0.04 1.90 2.06 3mixA1 ARG 387 HB3 0.07 -0.07 0.12 -0.04 1.80 1.88 3mixA1 ARG 387 HG2 0.05 0.01 0.04 -0.04 1.67 1.73 3mixA1 ARG 387 HG3 0.04 -0.03 -0.01 -0.04 1.67 1.63 3mixA1 ARG 387 HD2 0.07 -0.02 -0.29 -0.04 3.22 2.93 3mixA1 ARG 387 HD3 0.04 0.03 -0.12 -0.04 3.22 3.13 3mixA1 ILE 388 H 0.10 0.20 0.16 -0.55 8.25 8.16 3mixA1 ILE 388 HA 0.28 0.37 1.02 -0.75 4.18 5.10 3mixA1 ILE 388 HB 0.14 -0.00 0.13 -0.04 1.89 2.11 3mixA1 ILE 388 HG12 0.20 0.01 -0.13 -0.04 1.49 1.52 3mixA1 ILE 388 HG13 0.12 -0.06 -0.72 -0.04 1.21 0.52 3mixA1 ILE 388 HG23 0.37 -0.00 -0.13 -0.04 0.93 1.13 3mixA1 ILE 388 HD13 0.00 -0.00 -0.09 -0.04 0.88 0.75 3mixA1 ARG 389 H 0.16 0.61 0.29 -0.55 8.46 8.96 3mixA1 ARG 389 HA -0.01 0.14 0.97 -0.75 4.34 4.69 3mixA1 ARG 389 HB2 -0.05 -0.05 -0.01 -0.04 1.90 1.76 3mixA1 ARG 389 HB3 -0.10 0.17 -0.12 -0.04 1.80 1.70 3mixA1 ARG 389 HG2 0.02 0.06 -0.11 -0.04 1.67 1.60 3mixA1 ARG 389 HG3 0.05 -0.05 -0.26 -0.04 1.67 1.37 3mixA1 ARG 389 HD2 -0.00 0.03 -0.03 -0.04 3.22 3.18 3mixA1 ARG 389 HD3 0.04 -0.01 -0.07 -0.04 3.22 3.14 3mixA1 ASP 390 H -0.28 0.12 0.12 -0.55 8.40 7.81 3mixA1 ASP 390 HA -1.54 0.20 0.78 -0.75 4.63 3.31 3mixA1 ASP 390 HB2 -0.20 -0.01 -0.04 -0.04 2.71 2.41 3mixA1 ASP 390 HB3 -0.28 0.00 0.04 -0.04 2.70 2.42 3mixA1 ASN 391 H -0.34 1.07 0.31 -0.55 8.53 9.02 3mixA1 ASN 391 HA -0.11 0.10 0.77 -0.75 4.76 4.76 3mixA1 ASN 391 HB2 -0.16 0.09 -0.20 -0.04 2.88 2.57 3mixA1 ASN 391 HB3 -0.14 -0.02 -0.04 -0.04 2.79 2.55 3mixA1 ASN 391 HD21 -0.08 0.01 -0.09 -0.04 7.03 6.84 3mixA1 ASN 391 HD22 -0.10 0.04 -0.12 -0.04 7.74 7.52 3mixA1 ILE 392 H -0.04 0.21 0.06 -0.55 8.25 7.92 3mixA1 ILE 392 HA 0.04 0.07 0.43 -0.75 4.18 3.97 3mixA1 ILE 392 HB 0.00 -0.00 0.08 -0.04 1.89 1.92 3mixA1 ILE 392 HG12 0.03 0.05 0.01 -0.04 1.49 1.54 3mixA1 ILE 392 HG13 0.06 -0.04 0.08 -0.04 1.21 1.27 3mixA1 ILE 392 HG23 -0.01 0.02 -0.09 -0.04 0.93 0.81 3mixA1 ILE 392 HD13 -0.00 0.01 -0.01 -0.04 0.88 0.84 3mixA1 ALA 393 H -0.03 0.02 -0.21 -0.55 8.40 7.62 3mixA1 ALA 393 HA -0.01 0.10 0.45 -0.75 4.34 4.12 3mixA1 ALA 393 HB3 -0.03 -0.01 0.00 -0.04 1.41 1.33 3mixA1 LEU 394 H -0.04 0.25 -0.49 -0.55 8.37 7.54 3mixA1 LEU 394 HA -0.05 0.08 0.57 -0.75 4.35 4.20 3mixA1 LEU 394 HB2 -0.06 0.12 -0.09 -0.04 1.64 1.56 3mixA1 LEU 394 HB3 -0.06 -0.05 -0.00 -0.04 1.64 1.48 3mixA1 LEU 394 HG -0.08 -0.09 -0.18 -0.04 1.64 1.25 3mixA1 LEU 394 HD13 -0.10 -0.02 -0.37 -0.04 0.93 0.40 3mixA1 LEU 394 HD23 -0.08 0.01 -0.18 -0.04 0.89 0.60 3mixA1 GLN 395 H -0.05 0.08 0.15 -0.55 8.47 8.10 3mixA1 GLN 395 HA -0.05 0.19 0.50 -0.75 4.36 4.25 3mixA1 GLN 395 HB2 -0.06 -0.04 0.12 -0.04 2.15 2.13 3mixA1 GLN 395 HB3 -0.06 -0.05 0.09 -0.04 2.02 1.97 3mixA1 GLN 395 HG2 -0.04 0.04 0.08 -0.04 2.40 2.44 3mixA1 GLN 395 HG3 -0.04 0.02 0.05 -0.04 2.39 2.37 3mixA1 GLN 395 HE21 -0.01 0.01 0.01 -0.04 6.97 6.94 3mixA1 GLN 395 HE22 -0.02 0.03 0.00 -0.04 7.69 7.67 3mixA1 PRO 396 HA -0.65 -0.15 0.48 -0.51 4.44 3.61 3mixA1 PRO 396 HB2 -0.25 0.07 0.08 -0.04 2.28 2.14 3mixA1 PRO 396 HB3 -0.81 0.05 0.16 -0.04 2.02 1.37 3mixA1 PRO 396 HG2 -0.10 0.03 0.14 -0.04 2.03 2.06 3mixA1 PRO 396 HG3 -0.09 0.11 0.13 -0.04 2.03 2.14 3mixA1 PRO 396 HD2 -0.07 0.12 0.29 -0.04 3.68 3.97 3mixA1 PRO 396 HD3 -0.09 0.22 0.23 -0.04 3.65 3.98 3mixA1 ASN 397 H -0.10 0.13 -0.19 -0.55 8.53 7.82 3mixA1 ASN 397 HA -0.02 0.12 0.51 -0.75 4.76 4.61 3mixA1 ASN 397 HB2 -0.04 -0.01 0.04 -0.04 2.88 2.83 3mixA1 ASN 397 HB3 -0.00 -0.00 0.19 -0.04 2.79 2.94 3mixA1 ASN 397 HD21 -0.02 -0.00 0.02 -0.04 7.03 6.98 3mixA1 ASN 397 HD22 -0.04 0.01 -0.00 -0.04 7.74 7.67 3mixA1 GLU 398 H -0.05 0.56 -0.38 -0.55 8.60 8.19 3mixA1 GLU 398 HA -0.07 0.26 0.73 -0.75 4.29 4.46 3mixA1 GLU 398 HB2 -0.07 -0.16 0.14 -0.04 2.09 1.96 3mixA1 GLU 398 HB3 -0.07 -0.05 0.05 -0.04 1.99 1.88 3mixA1 GLU 398 HG2 -0.10 -0.06 0.02 -0.04 2.34 2.17 3mixA1 GLU 398 HG3 -0.16 0.29 0.19 -0.04 2.34 2.62 3mixA1 TYR 399 H -0.27 0.58 0.33 -0.55 8.29 8.38 3mixA1 TYR 399 HA -0.15 0.29 1.03 -0.75 4.56 4.97 3mixA1 TYR 399 HB2 -0.55 0.06 0.05 -0.04 3.06 2.59 3mixA1 TYR 399 HB3 0.02 -0.05 -0.05 -0.04 2.98 2.86 3mixA1 TYR 399 HD2 0.05 0.03 -0.37 -0.04 7.15 6.82 3mixA1 TYR 399 HE2 0.12 0.05 -0.30 -0.04 6.85 6.68 3mixA1 ARG 400 H -0.26 0.80 0.41 -0.55 8.46 8.86 3mixA1 ARG 400 HA -0.08 0.19 0.98 -0.75 4.34 4.68 3mixA1 ARG 400 HB2 -0.12 -0.05 -0.22 -0.04 1.90 1.47 3mixA1 ARG 400 HB3 -0.13 -0.07 0.04 -0.04 1.80 1.60 3mixA1 ARG 400 HG2 -0.08 0.05 -0.07 -0.04 1.67 1.53 3mixA1 ARG 400 HG3 -0.09 0.05 0.11 -0.04 1.67 1.70 3mixA1 ARG 400 HD2 -0.09 -0.02 -0.08 -0.04 3.22 2.99 3mixA1 ARG 400 HD3 -0.10 -0.05 -0.11 -0.04 3.22 2.92 3mixA1 LEU 401 H -0.01 0.76 0.36 -0.55 8.37 8.94 3mixA1 LEU 401 HA 0.06 0.31 1.20 -0.75 4.35 5.17 3mixA1 LEU 401 HB2 0.17 -0.06 -0.07 -0.04 1.64 1.65 3mixA1 LEU 401 HB3 0.01 -0.06 0.07 -0.04 1.64 1.62 3mixA1 LEU 401 HG 0.02 0.09 -0.23 -0.04 1.64 1.48 3mixA1 LEU 401 HD13 0.18 0.02 -0.08 -0.04 0.93 1.01 3mixA1 LEU 401 HD23 0.00 -0.01 -0.13 -0.04 0.89 0.72 3mixA1 LYS 402 H 0.01 0.80 0.38 -0.55 8.42 9.06 3mixA1 LYS 402 HA -0.07 0.31 1.01 -0.75 4.32 4.81 3mixA1 LYS 402 HB2 -0.03 -0.09 -0.07 -0.04 1.87 1.64 3mixA1 LYS 402 HB3 -0.06 0.00 -0.39 -0.04 1.79 1.30 3mixA1 LYS 402 HG2 -0.08 -0.00 -0.35 -0.04 1.46 0.99 3mixA1 LYS 402 HG3 -0.07 -0.06 -0.42 -0.04 1.46 0.87 3mixA1 LYS 402 HD2 -0.14 -0.05 -0.19 -0.04 1.69 1.28 3mixA1 LYS 402 HD3 -0.11 -0.03 -0.19 -0.04 1.68 1.31 3mixA1 LYS 402 HE2 -0.13 0.02 -0.24 -0.04 2.99 2.61 3mixA1 LYS 402 HE3 -0.11 0.00 -0.25 -0.04 2.99 2.58 3mixA1 ILE 403 H -0.11 0.71 0.20 -0.55 8.25 8.50 3mixA1 ILE 403 HA -0.04 0.30 1.00 -0.75 4.18 4.69 3mixA1 ILE 403 HB -0.24 0.00 0.07 -0.04 1.89 1.68 3mixA1 ILE 403 HG12 -0.03 0.03 0.03 -0.04 1.49 1.48 3mixA1 ILE 403 HG13 -0.06 -0.10 -0.46 -0.04 1.21 0.54 3mixA1 ILE 403 HG23 -0.08 0.02 -0.13 -0.04 0.93 0.71 3mixA1 ILE 403 HD13 -0.04 0.00 -0.18 -0.04 0.88 0.62 3mixA1 LYS 404 H -0.02 0.67 0.18 -0.55 8.42 8.69 3mixA1 LYS 404 HA -0.01 0.06 0.26 -0.75 4.32 3.87 3mixA1 LYS 404 HB2 -0.05 -0.02 -0.47 -0.04 1.87 1.30 3mixA1 LYS 404 HB3 -0.03 0.01 0.21 -0.04 1.79 1.94 3mixA1 LYS 404 HG2 -0.02 0.03 0.06 -0.04 1.46 1.49 3mixA1 LYS 404 HG3 -0.01 -0.04 0.08 -0.04 1.46 1.45 3mixA1 LYS 404 HD2 -0.01 -0.04 0.11 -0.04 1.69 1.70 3mixA1 LYS 404 HD3 -0.02 0.09 0.01 -0.04 1.68 1.72 3mixA1 LYS 404 HE2 -0.01 0.06 0.07 -0.04 2.99 3.07 3mixA1 LYS 404 HE3 -0.00 -0.04 0.05 -0.04 2.99 2.95 3mixA1 GLY 405 H -0.02 0.05 -0.44 -0.55 8.43 7.48 3mixA1 GLY 405 HA2 -0.01 -0.04 0.17 -0.51 4.01 3.62 3mixA1 GLY 405 HA3 -0.01 0.18 0.48 -0.51 4.01 4.15 3mixA1 ASN 406 H -0.06 0.49 -0.44 -0.55 8.53 7.97 3mixA1 ASN 406 HA -0.06 0.14 0.95 -0.75 4.76 5.04 3mixA1 ASN 406 HB2 -0.10 0.05 0.00 -0.04 2.88 2.79 3mixA1 ASN 406 HB3 -0.06 0.03 0.00 -0.04 2.79 2.72 3mixA1 ASN 406 HD21 -0.03 -0.02 -0.00 -0.04 7.03 6.94 3mixA1 ASN 406 HD22 -0.06 0.06 0.01 -0.04 7.74 7.71 3mixA1 GLU 407 H -0.07 0.12 0.15 -0.55 8.60 8.26 3mixA1 GLU 407 HA -0.07 0.14 0.68 -0.75 4.29 4.28 3mixA1 GLU 407 HB2 -0.07 -0.04 0.08 -0.04 2.09 2.02 3mixA1 GLU 407 HB3 -0.05 -0.00 0.14 -0.04 1.99 2.04 3mixA1 GLU 407 HG2 -0.04 0.01 -0.32 -0.04 2.34 1.94 3mixA1 GLU 407 HG3 -0.06 0.08 0.04 -0.04 2.34 2.36 3mixA1 VAL 408 H -0.07 0.63 0.49 -0.55 8.24 8.73 3mixA1 VAL 408 HA -0.06 0.21 0.94 -0.75 4.13 4.46 3mixA1 VAL 408 HB -0.11 0.01 0.07 -0.04 2.12 2.05 3mixA1 VAL 408 HG13 -0.56 0.04 -0.14 -0.04 0.97 0.27 3mixA1 VAL 408 HG23 -0.11 -0.00 -0.20 -0.04 0.95 0.60 3mixA1 ALA 409 H -0.04 0.25 0.31 -0.55 8.40 8.37 3mixA1 ALA 409 HA 0.04 0.13 0.58 -0.75 4.34 4.33 3mixA1 ALA 409 HB3 -0.13 0.03 -0.06 -0.04 1.41 1.21 3mixA1 LYS 410 H 0.04 0.32 0.23 -0.55 8.42 8.45 3mixA1 LYS 410 HA -0.19 0.15 0.58 -0.75 4.32 4.11 3mixA1 LYS 410 HB2 -0.17 0.07 0.25 -0.04 1.87 1.98 3mixA1 LYS 410 HB3 -0.09 -0.00 0.16 -0.04 1.79 1.81 3mixA1 LYS 410 HG2 -0.05 -0.03 -0.02 -0.04 1.46 1.32 3mixA1 LYS 410 HG3 -0.08 0.01 -0.10 -0.04 1.46 1.24 3mixA1 LYS 410 HD2 -0.08 -0.02 -0.03 -0.04 1.69 1.53 3mixA1 LYS 410 HD3 -0.07 -0.01 -0.04 -0.04 1.68 1.52 3mixA1 LYS 410 HE2 -0.04 0.02 -0.05 -0.04 2.99 2.89 3mixA1 LYS 410 HE3 -0.05 -0.01 -0.04 -0.04 2.99 2.86 3mixA1 GLY 411 H -0.68 0.71 0.39 -0.55 8.43 8.31 3mixA1 GLY 411 HA2 -0.24 0.12 0.54 -0.51 4.01 3.92 3mixA1 GLY 411 HA3 -0.63 0.04 0.32 -0.51 4.01 3.22 3mixA1 GLU 412 H -0.06 0.30 0.19 -0.55 8.60 8.48 3mixA1 GLU 412 HA -0.01 0.34 0.90 -0.75 4.29 4.76 3mixA1 GLU 412 HB2 -0.02 -0.01 -0.07 -0.04 2.09 1.94 3mixA1 GLU 412 HB3 -0.07 0.01 -0.20 -0.04 1.99 1.68 3mixA1 GLU 412 HG2 -0.01 -0.00 -0.09 -0.04 2.34 2.19 3mixA1 GLU 412 HG3 -0.04 0.01 -0.07 -0.04 2.34 2.20 3mixA1 LEU 413 H 0.10 0.65 0.30 -0.55 8.37 8.87 3mixA1 LEU 413 HA 0.08 0.18 0.92 -0.75 4.35 4.78 3mixA1 LEU 413 HB2 0.12 0.03 0.00 -0.04 1.64 1.75 3mixA1 LEU 413 HB3 0.06 -0.07 -0.09 -0.04 1.64 1.49 3mixA1 LEU 413 HG 0.39 -0.02 -0.40 -0.04 1.64 1.57 3mixA1 LEU 413 HD13 -0.01 -0.02 -0.16 -0.04 0.93 0.70 3mixA1 LEU 413 HD23 0.10 0.01 -0.01 -0.04 0.89 0.96 3mixA1 LEU 414 H 0.03 0.25 0.03 -0.55 8.37 8.13 3mixA1 LEU 414 HA 0.04 0.15 0.84 -0.75 4.35 4.62 3mixA1 LEU 414 HB2 -0.01 0.02 0.15 -0.04 1.64 1.76 3mixA1 LEU 414 HB3 0.12 -0.00 0.05 -0.04 1.64 1.77 3mixA1 LEU 414 HG -0.04 -0.03 -0.28 -0.04 1.64 1.25 3mixA1 LEU 414 HD13 -0.27 0.02 -0.03 -0.04 0.93 0.61 3mixA1 LEU 414 HD23 -0.04 0.02 -0.00 -0.04 0.89 0.83 3mixA1 LEU 415 H 0.02 0.26 0.02 -0.55 8.37 8.12 3mixA1 LEU 415 HA -0.04 0.01 0.21 -0.75 4.35 3.77 3mixA1 LEU 415 HB2 -0.02 0.06 0.02 -0.04 1.64 1.66 3mixA1 LEU 415 HB3 -0.04 -0.03 0.08 -0.04 1.64 1.62 3mixA1 LEU 415 HG 0.01 -0.04 -0.02 -0.04 1.64 1.54 3mixA1 LEU 415 HD13 0.01 0.06 0.10 -0.04 0.93 1.06 3mixA1 LEU 415 HD23 -0.01 0.02 0.06 -0.04 0.89 0.92 3mixA1 ASP 416 H 0.01 0.03 -0.22 -0.55 8.40 7.67 3mixA1 ASP 416 HA -0.14 0.14 0.56 -0.75 4.63 4.43 3mixA1 ASP 416 HB2 -0.18 0.01 0.01 -0.04 2.71 2.51 3mixA1 ASP 416 HB3 -0.13 0.04 0.15 -0.04 2.70 2.71 3mixA1 HIS 417 H -0.06 0.40 -0.43 -0.55 8.41 7.78 3mixA1 HIS 417 HA -0.09 0.21 0.91 -0.75 4.63 4.90 3mixA1 HIS 417 HB2 -0.05 0.07 0.10 -0.04 3.26 3.34 3mixA1 HIS 417 HB3 -0.00 -0.04 0.20 -0.04 3.20 3.32 3mixA1 HIS 417 HD2 0.04 0.03 0.04 -0.04 6.97 7.04 3mixA1 HIS 417 HE1 0.00 -0.01 -0.05 -0.04 7.75 7.64 3mixA1 TYR 418 H 0.24 0.26 0.22 -0.55 8.29 8.46 3mixA1 TYR 418 HA 0.05 0.16 0.70 -0.75 4.56 4.71 3mixA1 TYR 418 HB2 0.04 -0.02 -0.06 -0.04 3.06 2.98 3mixA1 TYR 418 HB3 0.02 -0.02 -0.09 -0.04 2.98 2.86 3mixA1 TYR 418 HD2 0.01 -0.06 -0.20 -0.04 7.15 6.86 3mixA1 TYR 418 HE2 -0.01 -0.03 -0.05 -0.04 6.85 6.72 3mixA1 LEU 419 H 0.16 0.67 0.31 -0.55 8.37 8.96 3mixA1 LEU 419 HA 0.07 0.12 0.90 -0.75 4.35 4.69 3mixA1 LEU 419 HB2 0.05 -0.06 0.02 -0.04 1.64 1.62 3mixA1 LEU 419 HB3 0.06 -0.01 0.19 -0.04 1.64 1.84 3mixA1 LEU 419 HG 0.03 0.07 -0.07 -0.04 1.64 1.63 3mixA1 LEU 419 HD13 0.02 -0.01 0.04 -0.04 0.93 0.95 3mixA1 LEU 419 HD23 0.02 -0.01 -0.01 -0.04 0.89 0.85 3mixA1 ALA 420 H 0.04 0.16 0.14 -0.55 8.40 8.19 3mixA1 ALA 420 HA 0.03 0.35 0.66 -0.75 4.34 4.63 3mixA1 ALA 420 HB3 0.03 -0.00 -0.01 -0.04 1.41 1.38 3mixA1 THR 461 HA -0.00 -0.06 0.26 -0.75 4.39 3.83 3mixA1 THR 461 HB 0.00 0.02 0.06 -0.04 4.32 4.36 3mixA1 THR 461 HG23 0.01 -0.00 -0.21 -0.04 1.22 0.98 3mixA1 VAL 462 H -0.00 0.13 0.13 -0.55 8.24 7.95 3mixA1 VAL 462 HA 0.03 0.35 0.97 -0.75 4.13 4.73 3mixA1 VAL 462 HB -0.06 -0.03 0.06 -0.04 2.12 2.05 3mixA1 VAL 462 HG13 -0.05 -0.02 -0.20 -0.04 0.97 0.66 3mixA1 VAL 462 HG23 -0.03 0.01 -0.14 -0.04 0.95 0.75 3mixA1 VAL 463 H 0.09 0.56 0.33 -0.55 8.24 8.67 3mixA1 VAL 463 HA 0.07 0.14 0.99 -0.75 4.13 4.59 3mixA1 VAL 463 HB 0.06 -0.05 0.08 -0.04 2.12 2.17 3mixA1 VAL 463 HG13 0.04 0.03 -0.08 -0.04 0.97 0.92 3mixA1 VAL 463 HG23 0.03 0.07 -0.19 -0.04 0.95 0.82 3mixA1 ASP 464 H 0.12 0.14 0.19 -0.55 8.40 8.31 3mixA1 ASP 464 HA 0.07 0.28 0.78 -0.75 4.63 5.01 3mixA1 ASP 464 HB2 -0.02 0.02 0.18 -0.04 2.71 2.85 3mixA1 ASP 464 HB3 0.25 0.10 0.15 -0.04 2.70 3.15 3mixA1 PRO 465 HA 0.01 0.10 0.22 -0.51 4.44 4.26 3mixA1 PRO 465 HB2 -0.04 -0.02 -0.01 -0.04 2.28 2.18 3mixA1 PRO 465 HB3 -0.00 -0.04 -0.04 -0.04 2.02 1.90 3mixA1 PRO 465 HG2 -0.10 0.10 0.10 -0.04 2.03 2.09 3mixA1 PRO 465 HG3 -0.07 0.12 -0.00 -0.04 2.03 2.04 3mixA1 PRO 465 HD2 -0.11 0.02 0.25 -0.04 3.68 3.79 3mixA1 PRO 465 HD3 -0.24 0.37 0.38 -0.04 3.65 4.12 3mixA1 ALA 466 H -0.04 0.19 -0.08 -0.55 8.40 7.92 3mixA1 ALA 466 HA -0.09 0.08 0.38 -0.75 4.34 3.96 3mixA1 ALA 466 HB3 -0.06 0.02 0.05 -0.04 1.41 1.38 3mixA1 SER 467 H -0.01 0.15 -0.35 -0.55 8.46 7.71 3mixA1 SER 467 HA -0.02 0.08 0.53 -0.75 4.49 4.32 3mixA1 SER 467 HB2 0.02 0.10 0.12 -0.04 3.95 4.15 3mixA1 SER 467 HB3 0.01 0.06 -0.05 -0.04 3.93 3.91 3mixA1 VAL 468 H 0.01 0.36 -0.13 -0.55 8.24 7.93 3mixA1 VAL 468 HA 0.03 0.07 0.43 -0.75 4.13 3.91 3mixA1 VAL 468 HB 0.04 0.08 0.11 -0.04 2.12 2.31 3mixA1 VAL 468 HG13 0.06 0.00 -0.08 -0.04 0.97 0.91 3mixA1 VAL 468 HG23 0.04 0.05 -0.10 -0.04 0.95 0.90 3mixA1 VAL 469 H -0.05 0.51 -0.15 -0.55 8.24 8.00 3mixA1 VAL 469 HA -0.05 0.06 0.32 -0.75 4.13 3.70 3mixA1 VAL 469 HB -0.34 -0.01 -0.03 -0.04 2.12 1.70 3mixA1 VAL 469 HG13 -0.18 0.04 0.01 -0.04 0.97 0.79 3mixA1 VAL 469 HG23 -0.48 -0.00 -0.13 -0.04 0.95 0.29 3mixA1 SER 470 H -0.07 0.35 -0.33 -0.55 8.46 7.86 3mixA1 SER 470 HA -0.10 0.01 0.36 -0.75 4.49 4.00 3mixA1 SER 470 HB2 -0.04 0.05 0.25 -0.04 3.95 4.17 3mixA1 SER 470 HB3 -0.04 -0.00 -0.05 -0.04 3.93 3.79 3mixA1 THR 471 H 0.01 0.59 -0.08 -0.55 8.28 8.25 3mixA1 THR 471 HA 0.02 0.04 0.54 -0.75 4.39 4.24 3mixA1 THR 471 HB 0.03 0.00 0.08 -0.04 4.32 4.38 3mixA1 THR 471 HG23 0.01 0.13 0.05 -0.04 1.22 1.38 3mixA1 HIS 472 H 0.14 0.54 -0.15 -0.55 8.41 8.40 3mixA1 HIS 472 HA 0.06 0.06 0.50 -0.75 4.63 4.50 3mixA1 HIS 472 HB2 0.10 0.12 0.08 -0.04 3.26 3.52 3mixA1 HIS 472 HB3 0.09 0.01 0.03 -0.04 3.20 3.30 3mixA1 HIS 472 HD2 0.08 0.00 0.07 -0.04 6.97 7.08 3mixA1 HIS 472 HE1 0.08 0.12 -0.09 -0.04 7.75 7.82 3mixA1 ILE 473 H 0.02 0.62 -0.20 -0.55 8.25 8.14 3mixA1 ILE 473 HA -0.04 0.02 0.41 -0.75 4.18 3.81 3mixA1 ILE 473 HB -0.08 0.11 0.13 -0.04 1.89 2.01 3mixA1 ILE 473 HG12 0.01 -0.05 -0.06 -0.04 1.49 1.34 3mixA1 ILE 473 HG13 -0.07 0.06 -0.02 -0.04 1.21 1.14 3mixA1 ILE 473 HG23 -0.05 -0.02 -0.18 -0.04 0.93 0.64 3mixA1 ILE 473 HD13 -0.46 -0.03 -0.15 -0.04 0.88 0.19 3mixA1 THR 474 H 0.00 0.56 -0.08 -0.55 8.28 8.21 3mixA1 THR 474 HA 0.00 0.01 0.39 -0.75 4.39 4.03 3mixA1 THR 474 HB -0.01 -0.04 0.09 -0.04 4.32 4.32 3mixA1 THR 474 HG23 -0.01 -0.03 0.13 -0.04 1.22 1.27 3mixA1 GLU 475 H 0.06 0.64 -0.13 -0.55 8.60 8.62 3mixA1 GLU 475 HA 0.04 0.05 0.51 -0.75 4.29 4.13 3mixA1 GLU 475 HB2 0.13 0.07 0.11 -0.04 2.09 2.37 3mixA1 GLU 475 HB3 0.08 -0.02 0.01 -0.04 1.99 2.02 3mixA1 GLU 475 HG2 0.06 0.18 0.08 -0.04 2.34 2.62 3mixA1 GLU 475 HG3 0.06 -0.05 -0.02 -0.04 2.34 2.29 3mixA1 LYS 476 H 0.06 0.44 -0.30 -0.55 8.42 8.06 3mixA1 LYS 476 HA 0.11 0.08 0.51 -0.75 4.32 4.27 3mixA1 LYS 476 HB2 -0.02 0.20 0.14 -0.04 1.87 2.15 3mixA1 LYS 476 HB3 0.04 -0.06 -0.12 -0.04 1.79 1.61 3mixA1 LYS 476 HG2 -0.00 -0.08 -0.19 -0.04 1.46 1.15 3mixA1 LYS 476 HG3 0.16 0.01 0.02 -0.04 1.46 1.60 3mixA1 LYS 476 HD2 0.14 0.01 -0.03 -0.04 1.69 1.77 3mixA1 LYS 476 HD3 0.06 -0.09 -0.00 -0.04 1.68 1.61 3mixA1 LYS 476 HE2 0.12 -0.00 -0.05 -0.04 2.99 3.02 3mixA1 LYS 476 HE3 0.19 -0.06 0.01 -0.04 2.99 3.08 3mixA1 ILE 477 H 0.04 0.62 -0.09 -0.55 8.25 8.27 3mixA1 ILE 477 HA 0.06 0.02 0.39 -0.75 4.18 3.89 3mixA1 ILE 477 HB 0.02 0.09 0.08 -0.04 1.89 2.03 3mixA1 ILE 477 HG12 0.01 -0.03 -0.06 -0.04 1.49 1.36 3mixA1 ILE 477 HG13 0.01 0.11 -0.01 -0.04 1.21 1.28 3mixA1 ILE 477 HG23 0.01 -0.02 -0.17 -0.04 0.93 0.72 3mixA1 ILE 477 HD13 -0.01 -0.03 -0.13 -0.04 0.88 0.66 3mixA1 LYS 478 H 0.03 0.46 -0.31 -0.55 8.42 8.05 3mixA1 LYS 478 HA 0.02 -0.01 0.39 -0.75 4.32 3.97 3mixA1 LYS 478 HB2 0.02 0.11 0.19 -0.04 1.87 2.16 3mixA1 LYS 478 HB3 0.02 0.01 0.01 -0.04 1.79 1.79 3mixA1 LYS 478 HG2 0.01 -0.04 0.01 -0.04 1.46 1.41 3mixA1 LYS 478 HG3 0.01 0.01 0.04 -0.04 1.46 1.49 3mixA1 LYS 478 HD2 0.01 -0.09 -0.06 -0.04 1.69 1.51 3mixA1 LYS 478 HD3 0.02 -0.01 -0.11 -0.04 1.68 1.53 3mixA1 LYS 478 HE2 0.01 0.05 -0.01 -0.04 2.99 3.00 3mixA1 LYS 478 HE3 0.00 0.01 -0.02 -0.04 2.99 2.94 3mixA1 GLN 479 H 0.02 0.39 -0.24 -0.55 8.47 8.10 3mixA1 GLN 479 HA -0.05 0.08 0.39 -0.75 4.36 4.02 3mixA1 GLN 479 HB2 -0.04 0.01 0.13 -0.04 2.15 2.21 3mixA1 GLN 479 HB3 -0.08 0.09 0.13 -0.04 2.02 2.12 3mixA1 GLN 479 HG2 -0.52 -0.01 -0.04 -0.04 2.40 1.78 3mixA1 GLN 479 HG3 -0.15 -0.01 0.08 -0.04 2.39 2.28 3mixA1 GLN 479 HE21 0.00 -0.03 0.02 -0.04 6.97 6.92 3mixA1 GLN 479 HE22 -0.13 -0.00 0.01 -0.04 7.69 7.52 3mixA1 HIS 480 H 0.05 0.29 -0.58 -0.55 8.41 7.62 3mixA1 HIS 480 HA -0.15 0.17 0.86 -0.75 4.63 4.76 3mixA1 HIS 480 HB2 -0.05 0.07 0.02 -0.04 3.26 3.26 3mixA1 HIS 480 HB3 -0.13 -0.11 0.11 -0.04 3.20 3.02 3mixA1 HIS 480 HD2 -0.01 0.21 -0.00 -0.04 6.97 7.12 3mixA1 HIS 480 HE1 -0.00 -0.02 -0.02 -0.04 7.75 7.66 3mixA1 ALA 481 H 0.04 0.42 -0.21 -0.55 8.40 8.11 3mixA1 ALA 481 HA 0.01 -0.02 0.26 -0.75 4.34 3.84 3mixA1 ALA 481 HB3 0.04 0.03 0.02 -0.04 1.41 1.46 3mixA1 HIS 482 H 0.12 0.24 -0.43 -0.55 8.41 7.80 3mixA1 HIS 482 HA 0.01 0.04 0.39 -0.75 4.63 4.31 3mixA1 HIS 482 HB2 -0.00 0.06 0.10 -0.04 3.26 3.38 3mixA1 HIS 482 HB3 -0.00 0.02 -0.09 -0.04 3.20 3.08 3mixA1 HIS 482 HD2 0.01 -0.06 -0.19 -0.04 6.97 6.68 3mixA1 HIS 482 HE1 -0.09 0.20 0.11 -0.04 7.75 7.92 3mixA1 GLU 483 H -0.48 0.48 -0.32 -0.55 8.60 7.74 3mixA1 GLU 483 HA -0.09 0.06 0.57 -0.75 4.29 4.07 3mixA1 GLU 483 HB2 -0.16 0.28 0.09 -0.04 2.09 2.26 3mixA1 GLU 483 HB3 -0.08 -0.07 0.01 -0.04 1.99 1.81 3mixA1 GLU 483 HG2 -0.07 -0.04 0.02 -0.04 2.34 2.21 3mixA1 GLU 483 HG3 -0.47 -0.04 -0.03 -0.04 2.34 1.77 3mixA1 LEU 484 H -0.05 0.43 -0.42 -0.55 8.37 7.79 3mixA1 LEU 484 HA -0.02 0.11 0.76 -0.75 4.35 4.44 3mixA1 LEU 484 HB2 -0.01 0.14 0.02 -0.04 1.64 1.75 3mixA1 LEU 484 HB3 -0.00 -0.10 0.05 -0.04 1.64 1.54 3mixA1 LEU 484 HG -0.03 0.05 -0.22 -0.04 1.64 1.40 3mixA1 LEU 484 HD13 0.00 -0.00 -0.11 -0.04 0.93 0.78 3mixA1 LEU 484 HD23 -0.01 0.00 -0.04 -0.04 0.89 0.80 3mixA1 ILE 485 H 0.01 0.32 -0.19 -0.55 8.25 7.84 3mixA1 ILE 485 HA 0.02 0.03 0.69 -0.75 4.18 4.16 3mixA1 ILE 485 HB 0.03 0.04 0.00 -0.04 1.89 1.92 3mixA1 ILE 485 HG12 0.04 -0.02 -0.06 -0.04 1.49 1.40 3mixA1 ILE 485 HG13 0.03 -0.02 -0.03 -0.04 1.21 1.15 3mixA1 ILE 485 HG23 0.04 0.03 0.02 -0.04 0.93 0.98 3mixA1 ILE 485 HD13 0.03 -0.02 -0.12 -0.04 0.88 0.74 3mixA1 GLY 486 H 0.01 0.43 -0.22 -0.55 8.43 8.10 3mixA1 GLY 486 HA2 0.01 0.21 0.51 -0.51 4.01 4.23 3mixA1 GLY 486 HA3 0.01 -0.01 0.32 -0.51 4.01 3.82 3mixA1 ARG 487 H 0.01 0.20 0.15 -0.55 8.46 8.27 3mixA1 ARG 487 HA 0.03 0.12 0.30 -0.75 4.34 4.03 3mixA1 ARG 487 HB2 0.02 0.06 0.12 -0.04 1.90 2.05 3mixA1 ARG 487 HB3 0.02 0.01 0.09 -0.04 1.80 1.87 3mixA1 ARG 487 HG2 0.02 -0.01 -0.08 -0.04 1.67 1.56 3mixA1 ARG 487 HG3 0.02 -0.03 -0.01 -0.04 1.67 1.62 3mixA1 ARG 487 HD2 0.02 0.02 0.00 -0.04 3.22 3.22 3mixA1 ARG 487 HD3 0.02 0.03 -0.02 -0.04 3.22 3.20 3mixA1 GLN 488 H 0.01 0.10 -0.05 -0.55 8.47 7.99 3mixA1 GLN 488 HA 0.02 0.08 0.43 -0.75 4.36 4.13 3mixA1 GLN 488 HB2 0.01 0.00 0.09 -0.04 2.15 2.21 3mixA1 GLN 488 HB3 0.01 0.07 -0.00 -0.04 2.02 2.06 3mixA1 GLN 488 HG2 0.01 0.02 0.04 -0.04 2.40 2.43 3mixA1 GLN 488 HG3 0.01 -0.05 0.07 -0.04 2.39 2.37 3mixA1 GLN 488 HE21 0.01 0.02 0.01 -0.04 6.97 6.97 3mixA1 GLN 488 HE22 0.01 -0.01 0.01 -0.04 7.69 7.66 3mixA1 GLU 489 H 0.01 0.09 -0.31 -0.55 8.60 7.85 3mixA1 GLU 489 HA 0.01 0.07 0.43 -0.75 4.29 4.05 3mixA1 GLU 489 HB2 0.02 0.04 0.10 -0.04 2.09 2.20 3mixA1 GLU 489 HB3 0.01 0.02 0.03 -0.04 1.99 2.02 3mixA1 GLU 489 HG2 0.01 0.16 0.07 -0.04 2.34 2.53 3mixA1 GLU 489 HG3 0.00 0.04 0.05 -0.04 2.34 2.39 3mixA1 THR 490 H 0.03 0.54 -0.19 -0.55 8.28 8.12 3mixA1 THR 490 HA 0.06 0.06 0.44 -0.75 4.39 4.20 3mixA1 THR 490 HB 0.04 -0.01 0.13 -0.04 4.32 4.45 3mixA1 THR 490 HG23 0.08 -0.01 -0.08 -0.04 1.22 1.17 3mixA1 LYS 491 H 0.04 0.68 -0.10 -0.55 8.42 8.48 3mixA1 LYS 491 HA 0.05 -0.01 0.43 -0.75 4.32 4.03 3mixA1 LYS 491 HB2 0.03 0.12 0.15 -0.04 1.87 2.13 3mixA1 LYS 491 HB3 0.03 -0.04 -0.01 -0.04 1.79 1.73 3mixA1 LYS 491 HG2 0.04 -0.04 0.03 -0.04 1.46 1.45 3mixA1 LYS 491 HG3 0.04 0.04 0.07 -0.04 1.46 1.56 3mixA1 LYS 491 HD2 0.02 -0.07 -0.03 -0.04 1.69 1.58 3mixA1 LYS 491 HD3 0.02 -0.01 -0.09 -0.04 1.68 1.56 3mixA1 LYS 491 HE2 0.02 -0.02 -0.02 -0.04 2.99 2.93 3mixA1 LYS 491 HE3 0.02 0.03 -0.02 -0.04 2.99 2.98 3mixA1 GLN 492 H 0.02 0.47 -0.20 -0.55 8.47 8.22 3mixA1 GLN 492 HA 0.02 -0.01 0.50 -0.75 4.36 4.12 3mixA1 GLN 492 HB2 0.01 -0.01 0.12 -0.04 2.15 2.22 3mixA1 GLN 492 HB3 0.01 0.14 0.22 -0.04 2.02 2.35 3mixA1 GLN 492 HG2 -0.03 0.03 -0.18 -0.04 2.40 2.18 3mixA1 GLN 492 HG3 -0.02 -0.06 0.02 -0.04 2.39 2.29 3mixA1 GLN 492 HE21 -0.03 0.01 -0.04 -0.04 6.97 6.87 3mixA1 GLN 492 HE22 -0.04 -0.03 -0.02 -0.04 7.69 7.56 3mixA1 LEU 493 H 0.04 0.53 -0.16 -0.55 8.37 8.23 3mixA1 LEU 493 HA 0.05 0.02 0.43 -0.75 4.35 4.10 3mixA1 LEU 493 HB2 0.07 0.11 0.19 -0.04 1.64 1.97 3mixA1 LEU 493 HB3 0.06 -0.04 0.04 -0.04 1.64 1.66 3mixA1 LEU 493 HG 0.02 0.11 0.11 -0.04 1.64 1.85 3mixA1 LEU 493 HD13 0.05 0.01 0.01 -0.04 0.93 0.95 3mixA1 LEU 493 HD23 0.00 -0.01 0.02 -0.04 0.89 0.87 3mixA1 ILE 494 H 0.05 0.57 -0.05 -0.55 8.25 8.27 3mixA1 ILE 494 HA -0.17 0.02 0.42 -0.75 4.18 3.70 3mixA1 ILE 494 HB 0.06 0.04 0.15 -0.04 1.89 2.10 3mixA1 ILE 494 HG12 0.38 -0.02 -0.01 -0.04 1.49 1.79 3mixA1 ILE 494 HG13 0.17 0.23 0.05 -0.04 1.21 1.62 3mixA1 ILE 494 HG23 0.04 -0.01 -0.15 -0.04 0.93 0.76 3mixA1 ILE 494 HD13 0.15 -0.03 -0.09 -0.04 0.88 0.87 3mixA1 ASP 495 H 0.03 0.71 -0.10 -0.55 8.40 8.50 3mixA1 ASP 495 HA 0.01 0.00 0.38 -0.75 4.63 4.27 3mixA1 ASP 495 HB2 0.04 0.11 0.16 -0.04 2.71 2.98 3mixA1 ASP 495 HB3 0.03 -0.06 0.01 -0.04 2.70 2.64 3mixA1 HIS 496 H 0.11 0.58 -0.17 -0.55 8.41 8.39 3mixA1 HIS 496 HA -0.01 -0.01 0.48 -0.75 4.63 4.34 3mixA1 HIS 496 HB2 -0.01 0.08 0.14 -0.04 3.26 3.44 3mixA1 HIS 496 HB3 -0.03 0.13 0.19 -0.04 3.20 3.44 3mixA1 HIS 496 HD2 -0.01 0.03 -0.04 -0.04 6.97 6.90 3mixA1 HIS 496 HE1 0.00 -0.03 -0.00 -0.04 7.75 7.68 3mixA1 LEU 497 H -0.03 0.61 -0.15 -0.55 8.37 8.26 3mixA1 LEU 497 HA -0.11 -0.03 0.40 -0.75 4.35 3.86 3mixA1 LEU 497 HB2 -0.25 0.06 0.11 -0.04 1.64 1.52 3mixA1 LEU 497 HB3 -0.33 0.15 0.16 -0.04 1.64 1.58 3mixA1 LEU 497 HG -0.23 -0.02 -0.13 -0.04 1.64 1.22 3mixA1 LEU 497 HD13 -0.28 -0.04 -0.01 -0.04 0.93 0.56 3mixA1 LEU 497 HD23 -0.99 -0.00 -0.08 -0.04 0.89 -0.23 3mixA1 LYS 498 H -0.06 0.47 -0.36 -0.55 8.42 7.92 3mixA1 LYS 498 HA -0.02 -0.04 0.07 -0.75 4.32 3.57 3mixA1 LYS 498 HB2 -0.03 0.16 0.12 -0.04 1.87 2.09 3mixA1 LYS 498 HB3 -0.01 0.13 0.06 -0.04 1.79 1.93 3mixA1 LYS 498 HG2 -0.00 -0.05 -0.00 -0.04 1.46 1.36 3mixA1 LYS 498 HG3 -0.00 -0.03 0.02 -0.04 1.46 1.41 3mixA1 LYS 498 HD2 0.00 0.02 -0.02 -0.04 1.69 1.65 3mixA1 LYS 498 HD3 0.01 -0.03 -0.02 -0.04 1.68 1.59 3mixA1 LYS 498 HE2 0.02 0.02 -0.07 -0.04 2.99 2.92 3mixA1 LYS 498 HE3 0.01 0.01 -0.12 -0.04 2.99 2.85 3mixA1 GLU 499 H -0.06 0.39 -0.34 -0.55 8.60 8.04 3mixA1 GLU 499 HA -0.04 0.00 0.37 -0.75 4.29 3.87 3mixA1 GLU 499 HB2 -0.12 0.16 0.13 -0.04 2.09 2.21 3mixA1 GLU 499 HB3 -0.06 -0.07 0.05 -0.04 1.99 1.87 3mixA1 GLU 499 HG2 -0.01 -0.07 0.05 -0.04 2.34 2.26 3mixA1 GLU 499 HG3 -0.02 0.20 0.11 -0.04 2.34 2.59 3mixA1 SER 500 H -0.05 0.25 -0.25 -0.55 8.46 7.87 3mixA1 SER 500 HA -0.17 0.16 0.91 -0.75 4.49 4.64 3mixA1 SER 500 HB2 -0.34 -0.05 0.04 -0.04 3.95 3.56 3mixA1 SER 500 HB3 -0.14 -0.02 0.04 -0.04 3.93 3.78 3mixA1 TYR 501 H 0.08 0.61 0.06 -0.55 8.29 8.49 3mixA1 TYR 501 HA -0.04 0.16 0.95 -0.75 4.56 4.88 3mixA1 TYR 501 HB2 -0.10 0.12 0.13 -0.04 3.06 3.17 3mixA1 TYR 501 HB3 -0.04 -0.17 0.16 -0.04 2.98 2.89 3mixA1 TYR 501 HD2 -0.05 0.02 -0.01 -0.04 7.15 7.06 3mixA1 TYR 501 HE2 -0.03 -0.00 -0.02 -0.04 6.85 6.76 3mixA1 PRO 502 HA 0.01 0.05 0.41 -0.51 4.44 4.41 3mixA1 PRO 502 HB2 0.00 -0.02 0.00 -0.04 2.28 2.22 3mixA1 PRO 502 HB3 -0.01 0.17 0.12 -0.04 2.02 2.26 3mixA1 PRO 502 HG2 -0.02 -0.08 0.05 -0.04 2.03 1.95 3mixA1 PRO 502 HG3 -0.03 0.08 0.02 -0.04 2.03 2.07 3mixA1 PRO 502 HD2 -0.06 0.11 -0.03 -0.04 3.68 3.66 3mixA1 PRO 502 HD3 -0.05 0.29 -0.31 -0.04 3.65 3.54 3mixA1 VAL 503 H 0.02 0.16 -0.14 -0.55 8.24 7.73 3mixA1 VAL 503 HA 0.03 0.11 0.43 -0.75 4.13 3.95 3mixA1 VAL 503 HB 0.03 -0.03 0.09 -0.04 2.12 2.17 3mixA1 VAL 503 HG13 0.03 0.02 -0.13 -0.04 0.97 0.85 3mixA1 VAL 503 HG23 0.01 0.01 0.01 -0.04 0.95 0.94 3mixA1 LEU 504 H 0.10 0.07 -0.22 -0.55 8.37 7.77 3mixA1 LEU 504 HA 0.08 0.09 0.37 -0.75 4.35 4.14 3mixA1 LEU 504 HB2 0.14 -0.03 0.06 -0.04 1.64 1.77 3mixA1 LEU 504 HB3 0.14 0.10 0.10 -0.04 1.64 1.95 3mixA1 LEU 504 HG 0.13 0.04 -0.34 -0.04 1.64 1.43 3mixA1 LEU 504 HD13 0.10 -0.00 -0.16 -0.04 0.93 0.83 3mixA1 LEU 504 HD23 -0.08 0.00 -0.02 -0.04 0.89 0.75 3mixA1 VAL 505 H 0.06 0.53 -0.13 -0.55 8.24 8.15 3mixA1 VAL 505 HA 0.17 0.01 0.40 -0.75 4.13 3.96 3mixA1 VAL 505 HB 0.02 0.06 0.11 -0.04 2.12 2.27 3mixA1 VAL 505 HG13 0.05 -0.00 -0.14 -0.04 0.97 0.84 3mixA1 VAL 505 HG23 -0.18 0.03 -0.08 -0.04 0.95 0.67 3mixA1 GLU 506 H 0.05 0.47 -0.21 -0.55 8.60 8.37 3mixA1 GLU 506 HA 0.05 0.15 0.40 -0.75 4.29 4.14 3mixA1 GLU 506 HB2 0.03 0.26 0.22 -0.04 2.09 2.56 3mixA1 GLU 506 HB3 0.03 0.00 -0.00 -0.04 1.99 1.98 3mixA1 GLU 506 HG2 0.03 -0.02 0.09 -0.04 2.34 2.40 3mixA1 GLU 506 HG3 0.02 -0.07 0.03 -0.04 2.34 2.28 3mixA1 GLU 507 H 0.06 0.33 -0.35 -0.55 8.60 8.10 3mixA1 GLU 507 HA 0.04 0.02 0.52 -0.75 4.29 4.11 3mixA1 GLU 507 HB2 0.05 0.07 0.15 -0.04 2.09 2.31 3mixA1 GLU 507 HB3 0.06 0.06 0.02 -0.04 1.99 2.09 3mixA1 GLU 507 HG2 0.02 0.04 0.09 -0.04 2.34 2.45 3mixA1 GLU 507 HG3 0.02 -0.06 0.06 -0.04 2.34 2.32 3mixA1 VAL 508 H 0.11 0.31 -0.39 -0.55 8.24 7.72 3mixA1 VAL 508 HA 0.04 0.09 0.56 -0.75 4.13 4.07 3mixA1 VAL 508 HB 0.25 0.09 0.13 -0.04 2.12 2.55 3mixA1 VAL 508 HG13 -0.13 -0.04 -0.17 -0.04 0.97 0.59 3mixA1 VAL 508 HG23 0.13 0.02 -0.05 -0.04 0.95 1.00 3mixA1 THR 509 H 0.09 0.55 0.03 -0.55 8.28 8.39 3mixA1 THR 509 HA 0.05 0.19 0.63 -0.75 4.39 4.51 3mixA1 THR 509 HB 0.10 -0.03 -0.37 -0.04 4.32 3.98 3mixA1 THR 509 HG23 0.16 0.02 -0.08 -0.04 1.22 1.28 3mixA1 PRO 510 HA 0.04 0.22 0.35 -0.51 4.44 4.53 3mixA1 PRO 510 HB2 0.02 0.00 0.03 -0.04 2.28 2.30 3mixA1 PRO 510 HB3 0.03 -0.10 0.12 -0.04 2.02 2.03 3mixA1 PRO 510 HG2 0.02 0.03 0.02 -0.04 2.03 2.06 3mixA1 PRO 510 HG3 0.03 -0.02 0.07 -0.04 2.03 2.07 3mixA1 PRO 510 HD2 0.03 0.11 0.14 -0.04 3.68 3.93 3mixA1 PRO 510 HD3 0.03 0.13 0.44 -0.04 3.65 4.21 3mixA1 ASN 511 H 0.03 0.32 -0.31 -0.55 8.53 8.02 3mixA1 ASN 511 HA 0.02 0.11 0.62 -0.75 4.76 4.76 3mixA1 ASN 511 HB2 0.02 -0.05 -0.16 -0.04 2.88 2.64 3mixA1 ASN 511 HB3 0.02 0.02 -0.02 -0.04 2.79 2.78 3mixA1 ASN 511 HD21 0.01 -0.04 -0.14 -0.04 7.03 6.82 3mixA1 ASN 511 HD22 0.02 0.09 -0.47 -0.04 7.74 7.33 3mixA1 PRO 512 HA 0.02 -0.03 0.29 -0.51 4.44 4.20 3mixA1 PRO 512 HB2 0.02 0.11 -0.05 -0.04 2.28 2.32 3mixA1 PRO 512 HB3 0.02 -0.04 -0.00 -0.04 2.02 1.95 3mixA1 PRO 512 HG2 0.02 -0.00 -0.00 -0.04 2.03 2.00 3mixA1 PRO 512 HG3 0.02 -0.09 -0.26 -0.04 2.03 1.66 3mixA1 PRO 512 HD2 0.02 0.26 0.19 -0.04 3.68 4.11 3mixA1 PRO 512 HD3 0.02 0.10 0.38 -0.04 3.65 4.11 3mixA1 LEU 513 H 0.02 0.70 -0.01 -0.55 8.37 8.53 3mixA1 LEU 513 HA 0.01 0.05 0.82 -0.75 4.35 4.47 3mixA1 LEU 513 HB2 -0.02 0.16 0.02 -0.04 1.64 1.76 3mixA1 LEU 513 HB3 -0.02 -0.11 -0.05 -0.04 1.64 1.41 3mixA1 LEU 513 HG -0.00 0.08 -0.02 -0.04 1.64 1.66 3mixA1 LEU 513 HD13 -0.06 -0.02 -0.04 -0.04 0.93 0.77 3mixA1 LEU 513 HD23 0.01 0.03 -0.06 -0.04 0.89 0.83 3mixA1 SER 514 H 0.01 0.09 0.23 -0.55 8.46 8.24 3mixA1 SER 514 HA 0.02 0.20 0.69 -0.75 4.49 4.65 3mixA1 SER 514 HB2 0.02 -0.06 0.19 -0.04 3.95 4.07 3mixA1 SER 514 HB3 0.02 0.18 0.19 -0.04 3.93 4.28 3mixA1 VAL 515 H 0.03 0.20 0.18 -0.55 8.24 8.10 3mixA1 VAL 515 HA 0.05 0.14 0.45 -0.75 4.13 4.02 3mixA1 VAL 515 HB 0.03 -0.03 0.12 -0.04 2.12 2.20 3mixA1 VAL 515 HG13 0.04 0.01 -0.08 -0.04 0.97 0.90 3mixA1 VAL 515 HG23 0.05 0.03 0.06 -0.04 0.95 1.05 3mixA1 GLY 516 H 0.02 0.08 -0.20 -0.55 8.43 7.78 3mixA1 GLY 516 HA2 0.02 0.08 0.30 -0.51 4.01 3.90 3mixA1 GLY 516 HA3 0.01 0.07 0.26 -0.51 4.01 3.85 3mixA1 ASP 517 H 0.01 0.06 -0.21 -0.55 8.40 7.71 3mixA1 ASP 517 HA -0.00 0.04 0.50 -0.75 4.63 4.42 3mixA1 ASP 517 HB2 -0.01 0.14 0.12 -0.04 2.71 2.92 3mixA1 ASP 517 HB3 -0.01 0.08 0.03 -0.04 2.70 2.76 3mixA1 ILE 518 H -0.01 0.43 -0.23 -0.55 8.25 7.89 3mixA1 ILE 518 HA -0.08 0.04 0.41 -0.75 4.18 3.79 3mixA1 ILE 518 HB 0.02 0.08 0.11 -0.04 1.89 2.06 3mixA1 ILE 518 HG12 -0.22 -0.01 -0.08 -0.04 1.49 1.14 3mixA1 ILE 518 HG13 -0.04 0.09 -0.10 -0.04 1.21 1.12 3mixA1 ILE 518 HG23 0.00 -0.01 -0.15 -0.04 0.93 0.74 3mixA1 ILE 518 HD13 0.07 -0.01 -0.15 -0.04 0.88 0.75 3mixA1 GLN 519 H 0.02 0.62 -0.04 -0.55 8.47 8.53 3mixA1 GLN 519 HA 0.03 0.02 0.43 -0.75 4.36 4.09 3mixA1 GLN 519 HB2 0.03 -0.05 0.02 -0.04 2.15 2.11 3mixA1 GLN 519 HB3 0.02 0.10 0.13 -0.04 2.02 2.23 3mixA1 GLN 519 HG2 0.02 0.02 -0.26 -0.04 2.40 2.14 3mixA1 GLN 519 HG3 0.02 0.26 -0.03 -0.04 2.39 2.60 3mixA1 GLN 519 HE21 0.01 -0.11 0.00 -0.04 6.97 6.84 3mixA1 GLN 519 HE22 0.02 0.16 -0.04 -0.04 7.69 7.79 3mixA1 LYS 520 H 0.00 0.43 -0.20 -0.55 8.42 8.10 3mixA1 LYS 520 HA 0.01 0.06 0.52 -0.75 4.32 4.15 3mixA1 LYS 520 HB2 -0.01 0.13 0.16 -0.04 1.87 2.11 3mixA1 LYS 520 HB3 -0.01 -0.07 0.00 -0.04 1.79 1.67 3mixA1 LYS 520 HG2 0.00 -0.01 0.04 -0.04 1.46 1.46 3mixA1 LYS 520 HG3 0.00 0.12 0.09 -0.04 1.46 1.63 3mixA1 LYS 520 HD2 -0.00 -0.01 0.01 -0.04 1.69 1.65 3mixA1 LYS 520 HD3 -0.00 -0.07 0.03 -0.04 1.68 1.60 3mixA1 LYS 520 HE2 0.01 -0.03 -0.00 -0.04 2.99 2.92 3mixA1 LYS 520 HE3 0.01 0.02 -0.00 -0.04 2.99 2.98 3mixA1 VAL 521 H -0.03 0.43 -0.11 -0.55 8.24 7.98 3mixA1 VAL 521 HA -0.04 0.03 0.53 -0.75 4.13 3.89 3mixA1 VAL 521 HB -0.06 0.12 0.15 -0.04 2.12 2.28 3mixA1 VAL 521 HG13 -0.05 -0.01 -0.17 -0.04 0.97 0.70 3mixA1 VAL 521 HG23 -0.05 0.05 0.01 -0.04 0.95 0.91 3mixA1 LEU 522 H -0.01 0.64 -0.04 -0.55 8.37 8.41 3mixA1 LEU 522 HA 0.01 0.02 0.36 -0.75 4.35 3.99 3mixA1 LEU 522 HB2 0.03 0.12 0.13 -0.04 1.64 1.88 3mixA1 LEU 522 HB3 0.04 -0.02 0.02 -0.04 1.64 1.64 3mixA1 LEU 522 HG 0.02 0.20 -0.01 -0.04 1.64 1.81 3mixA1 LEU 522 HD13 0.09 -0.02 -0.05 -0.04 0.93 0.91 3mixA1 LEU 522 HD23 0.06 -0.02 -0.05 -0.04 0.89 0.84 3mixA1 ALA 523 H 0.02 0.55 -0.14 -0.55 8.40 8.28 3mixA1 ALA 523 HA 0.06 0.00 0.50 -0.75 4.34 4.15 3mixA1 ALA 523 HB3 0.06 0.02 0.12 -0.04 1.41 1.57 3mixA1 LYS 524 H -0.01 0.53 -0.18 -0.55 8.42 8.21 3mixA1 LYS 524 HA -0.05 0.02 0.51 -0.75 4.32 4.04 3mixA1 LYS 524 HB2 -0.04 0.04 0.12 -0.04 1.87 1.95 3mixA1 LYS 524 HB3 -0.05 0.06 0.14 -0.04 1.79 1.90 3mixA1 LYS 524 HG2 -0.08 -0.01 -0.07 -0.04 1.46 1.25 3mixA1 LYS 524 HG3 -0.08 0.00 0.08 -0.04 1.46 1.42 3mixA1 LYS 524 HD2 -0.07 -0.02 -0.03 -0.04 1.69 1.53 3mixA1 LYS 524 HD3 -0.10 -0.03 -0.03 -0.04 1.68 1.48 3mixA1 LYS 524 HE2 -0.12 0.02 -0.01 -0.04 2.99 2.84 3mixA1 LYS 524 HE3 -0.10 0.03 -0.01 -0.04 2.99 2.87 3mixA1 LEU 525 H -0.01 0.59 -0.11 -0.55 8.37 8.29 3mixA1 LEU 525 HA -0.02 -0.00 0.54 -0.75 4.35 4.11 3mixA1 LEU 525 HB2 0.01 0.08 0.11 -0.04 1.64 1.80 3mixA1 LEU 525 HB3 0.01 0.11 -0.08 -0.04 1.64 1.63 3mixA1 LEU 525 HG -0.02 0.11 0.02 -0.04 1.64 1.71 3mixA1 LEU 525 HD13 0.00 -0.03 -0.13 -0.04 0.93 0.73 3mixA1 LEU 525 HD23 -0.02 -0.02 -0.06 -0.04 0.89 0.75 3mixA1 LEU 526 H 0.02 0.59 -0.06 -0.55 8.37 8.38 3mixA1 LEU 526 HA 0.03 0.09 0.27 -0.75 4.35 3.98 3mixA1 LEU 526 HB2 0.08 0.03 0.05 -0.04 1.64 1.76 3mixA1 LEU 526 HB3 0.07 -0.11 -0.16 -0.04 1.64 1.40 3mixA1 LEU 526 HG 0.03 0.20 0.05 -0.04 1.64 1.88 3mixA1 LEU 526 HD13 0.04 -0.03 -0.16 -0.04 0.93 0.73 3mixA1 LEU 526 HD23 0.03 0.03 -0.07 -0.04 0.89 0.83 3mixA1 LYS 527 H -0.00 0.54 -0.26 -0.55 8.42 8.14 3mixA1 LYS 527 HA -0.22 -0.04 0.37 -0.75 4.32 3.67 3mixA1 LYS 527 HB2 -0.19 0.10 0.16 -0.04 1.87 1.90 3mixA1 LYS 527 HB3 -0.14 0.13 0.11 -0.04 1.79 1.85 3mixA1 LYS 527 HG2 -0.25 0.03 -0.11 -0.04 1.46 1.10 3mixA1 LYS 527 HG3 -0.76 -0.02 0.06 -0.04 1.46 0.70 3mixA1 LYS 527 HD2 -0.28 -0.03 -0.02 -0.04 1.69 1.31 3mixA1 LYS 527 HD3 -0.27 -0.02 -0.04 -0.04 1.68 1.31 3mixA1 LYS 527 HE2 -0.12 0.08 0.02 -0.04 2.99 2.92 3mixA1 LYS 527 HE3 -0.13 -0.00 -0.03 -0.04 2.99 2.79 3mixA1 GLU 528 H -0.04 0.36 -0.31 -0.55 8.60 8.07 3mixA1 GLU 528 HA -0.02 0.18 0.74 -0.75 4.29 4.45 3mixA1 GLU 528 HB2 -0.01 0.01 0.09 -0.04 2.09 2.14 3mixA1 GLU 528 HB3 0.01 -0.06 0.15 -0.04 1.99 2.05 3mixA1 GLU 528 HG2 -0.06 0.04 -0.11 -0.04 2.34 2.17 3mixA1 GLU 528 HG3 -0.06 0.14 0.03 -0.04 2.34 2.40 3mixA1 LYS 529 H 0.01 0.49 -0.48 -0.55 8.42 7.88 3mixA1 LYS 529 HA 0.02 0.04 0.23 -0.75 4.32 3.85 3mixA1 LYS 529 HB2 0.06 0.19 0.01 -0.04 1.87 2.09 3mixA1 LYS 529 HB3 0.00 -0.10 0.13 -0.04 1.79 1.78 3mixA1 LYS 529 HG2 0.04 0.03 -0.36 -0.04 1.46 1.13 3mixA1 LYS 529 HG3 0.04 -0.07 -0.09 -0.04 1.46 1.30 3mixA1 LYS 529 HD2 0.02 -0.10 -0.02 -0.04 1.69 1.54 3mixA1 LYS 529 HD3 0.02 0.21 -0.04 -0.04 1.68 1.83 3mixA1 LYS 529 HE2 0.01 -0.09 -0.06 -0.04 2.99 2.81 3mixA1 LYS 529 HE3 0.01 -0.02 -0.09 -0.04 2.99 2.86 3mixA1 VAL 530 H 0.02 0.55 -0.24 -0.55 8.24 8.02 3mixA1 VAL 530 HA 0.01 0.07 0.70 -0.75 4.13 4.16 3mixA1 VAL 530 HB 0.01 -0.05 0.05 -0.04 2.12 2.09 3mixA1 VAL 530 HG13 0.02 0.02 -0.12 -0.04 0.97 0.85 3mixA1 VAL 530 HG23 0.04 0.00 -0.09 -0.04 0.95 0.86 3mixA1 SER 531 H -0.01 0.16 0.10 -0.55 8.46 8.16 3mixA1 SER 531 HA 0.01 0.14 0.48 -0.75 4.49 4.36 3mixA1 SER 531 HB2 -0.01 0.26 0.18 -0.04 3.95 4.34 3mixA1 SER 531 HB3 -0.01 -0.09 0.10 -0.04 3.93 3.89 3mixA1 ILE 532 H 0.02 0.79 0.24 -0.55 8.25 8.75 3mixA1 ILE 532 HA 0.03 0.15 0.77 -0.75 4.18 4.37 3mixA1 ILE 532 HB 0.05 -0.10 0.11 -0.04 1.89 1.92 3mixA1 ILE 532 HG12 0.03 0.21 -0.01 -0.04 1.49 1.68 3mixA1 ILE 532 HG13 0.03 -0.00 -0.15 -0.04 1.21 1.05 3mixA1 ILE 532 HG23 0.03 0.03 -0.08 -0.04 0.93 0.87 3mixA1 ILE 532 HD13 0.04 -0.03 -0.13 -0.04 0.88 0.72 3mixA1 ARG 533 H 0.02 0.16 -0.32 -0.55 8.46 7.76 3mixA1 ARG 533 HA 0.03 0.12 0.56 -0.75 4.34 4.29 3mixA1 ARG 533 HB2 0.01 -0.00 -0.05 -0.04 1.90 1.82 3mixA1 ARG 533 HB3 0.02 -0.04 -0.03 -0.04 1.80 1.71 3mixA1 ARG 533 HG2 0.01 -0.07 -0.11 -0.04 1.67 1.46 3mixA1 ARG 533 HG3 0.01 0.09 -0.30 -0.04 1.67 1.42 3mixA1 ARG 533 HD2 0.00 0.10 0.07 -0.04 3.22 3.36 3mixA1 ARG 533 HD3 0.00 0.22 0.05 -0.04 3.22 3.45 3mixA1 ASN 534 H 0.02 0.21 -0.34 -0.55 8.53 7.88 3mixA1 ASN 534 HA 0.01 0.09 0.54 -0.75 4.76 4.65 3mixA1 ASN 534 HB2 0.01 0.07 0.04 -0.04 2.88 2.97 3mixA1 ASN 534 HB3 0.02 0.07 0.14 -0.04 2.79 2.98 3mixA1 ASN 534 HD21 0.01 0.01 0.02 -0.04 7.03 7.03 3mixA1 ASN 534 HD22 0.01 0.07 0.03 -0.04 7.74 7.80 3mixA1 LEU 535 H 0.01 0.52 0.04 -0.55 8.37 8.39 3mixA1 LEU 535 HA 0.12 0.12 0.27 -0.75 4.35 4.10 3mixA1 LEU 535 HB2 -0.05 -0.02 0.10 -0.04 1.64 1.62 3mixA1 LEU 535 HB3 -0.09 -0.03 -0.01 -0.04 1.64 1.47 3mixA1 LEU 535 HG 0.04 0.18 0.02 -0.04 1.64 1.84 3mixA1 LEU 535 HD13 0.04 0.01 0.04 -0.04 0.93 0.98 3mixA1 LEU 535 HD23 0.12 -0.01 -0.02 -0.04 0.89 0.94 3mixA1 VAL 536 H -0.10 0.12 -0.11 -0.55 8.24 7.59 3mixA1 VAL 536 HA -0.28 0.10 0.43 -0.75 4.13 3.62 3mixA1 VAL 536 HB -0.14 -0.03 0.07 -0.04 2.12 1.98 3mixA1 VAL 536 HG13 -0.24 0.02 -0.10 -0.04 0.97 0.60 3mixA1 VAL 536 HG23 -0.67 0.02 0.03 -0.04 0.95 0.29 3mixA1 THR 537 H -0.02 0.10 -0.20 -0.55 8.28 7.61 3mixA1 THR 537 HA 0.02 0.05 0.36 -0.75 4.39 4.06 3mixA1 THR 537 HB 0.02 0.08 0.05 -0.04 4.32 4.43 3mixA1 THR 537 HG23 0.03 0.04 -0.12 -0.04 1.22 1.13 3mixA1 ILE 538 H 0.06 0.48 -0.18 -0.55 8.25 8.06 3mixA1 ILE 538 HA 0.04 0.03 0.40 -0.75 4.18 3.90 3mixA1 ILE 538 HB 0.17 0.05 0.09 -0.04 1.89 2.16 3mixA1 ILE 538 HG12 0.03 -0.02 -0.04 -0.04 1.49 1.41 3mixA1 ILE 538 HG13 0.05 0.03 0.01 -0.04 1.21 1.26 3mixA1 ILE 538 HG23 -0.04 -0.01 -0.16 -0.04 0.93 0.68 3mixA1 ILE 538 HD13 0.06 0.01 -0.16 -0.04 0.88 0.75 3mixA1 PHE 539 H 0.31 0.67 -0.14 -0.55 8.34 8.62 3mixA1 PHE 539 HA 0.01 0.00 0.40 -0.75 4.62 4.28 3mixA1 PHE 539 HB2 -0.06 0.15 0.13 -0.04 3.15 3.32 3mixA1 PHE 539 HB3 -0.02 -0.02 -0.07 -0.04 3.06 2.91 3mixA1 PHE 539 HD2 -0.00 0.09 -0.01 -0.04 7.28 7.32 3mixA1 PHE 539 HE2 0.01 0.01 -0.05 -0.04 7.38 7.31 3mixA1 PHE 539 HZ 0.02 -0.04 -0.06 -0.04 7.32 7.20 3mixA1 GLU 540 H 0.08 0.62 -0.09 -0.55 8.60 8.67 3mixA1 GLU 540 HA 0.06 0.02 0.49 -0.75 4.29 4.11 3mixA1 GLU 540 HB2 0.03 0.07 0.14 -0.04 2.09 2.30 3mixA1 GLU 540 HB3 0.03 -0.04 0.04 -0.04 1.99 1.98 3mixA1 GLU 540 HG2 0.04 -0.05 0.02 -0.04 2.34 2.31 3mixA1 GLU 540 HG3 -0.00 0.24 0.05 -0.04 2.34 2.58 3mixA1 THR 541 H 0.06 0.57 -0.17 -0.55 8.28 8.19 3mixA1 THR 541 HA 0.13 0.01 0.44 -0.75 4.39 4.22 3mixA1 THR 541 HB 0.06 0.13 0.11 -0.04 4.32 4.58 3mixA1 THR 541 HG23 0.17 -0.02 -0.25 -0.04 1.22 1.08 3mixA1 LEU 542 H -0.00 0.55 -0.05 -0.55 8.37 8.32 3mixA1 LEU 542 HA 0.04 -0.01 0.42 -0.75 4.35 4.04 3mixA1 LEU 542 HB2 -0.22 0.09 0.10 -0.04 1.64 1.57 3mixA1 LEU 542 HB3 -0.14 -0.03 0.00 -0.04 1.64 1.43 3mixA1 LEU 542 HG -0.17 0.29 0.01 -0.04 1.64 1.72 3mixA1 LEU 542 HD13 -0.57 -0.02 -0.09 -0.04 0.93 0.20 3mixA1 LEU 542 HD23 -0.06 -0.02 -0.08 -0.04 0.89 0.69 3mixA1 ALA 543 H 0.03 0.61 -0.23 -0.55 8.40 8.27 3mixA1 ALA 543 HA 0.02 0.09 0.42 -0.75 4.34 4.12 3mixA1 ALA 543 HB3 0.04 0.02 0.09 -0.04 1.41 1.52 3mixA1 ASP 544 H 0.01 0.45 -0.22 -0.55 8.40 8.10 3mixA1 ASP 544 HA -0.12 0.01 0.30 -0.75 4.63 4.06 3mixA1 ASP 544 HB2 -0.05 0.23 0.20 -0.04 2.71 3.05 3mixA1 ASP 544 HB3 -0.30 0.01 0.01 -0.04 2.70 2.38 3mixA1 TYR 545 H 0.09 0.30 -0.31 -0.55 8.29 7.82 3mixA1 TYR 545 HA -0.07 0.16 1.00 -0.75 4.56 4.89 3mixA1 TYR 545 HB2 0.01 0.14 0.05 -0.04 3.06 3.21 3mixA1 TYR 545 HB3 0.01 -0.09 0.01 -0.04 2.98 2.87 3mixA1 TYR 545 HD2 -0.24 0.09 -0.01 -0.04 7.15 6.96 3mixA1 TYR 545 HE2 -0.34 -0.02 -0.03 -0.04 6.85 6.41 3mixA1 GLY 546 H 0.07 0.62 0.06 -0.55 8.43 8.64 3mixA1 GLY 546 HA2 0.06 0.11 0.36 -0.51 4.01 4.03 3mixA1 GLY 546 HA3 0.03 0.13 0.38 -0.51 4.01 4.05 3mixA1 LYS 547 H 0.01 0.17 -0.39 -0.55 8.42 7.66 3mixA1 LYS 547 HA 0.02 0.12 0.66 -0.75 4.32 4.36 3mixA1 LYS 547 HB2 -0.01 0.05 0.02 -0.04 1.87 1.88 3mixA1 LYS 547 HB3 0.00 -0.04 0.04 -0.04 1.79 1.74 3mixA1 LYS 547 HG2 0.01 -0.04 0.03 -0.04 1.46 1.42 3mixA1 LYS 547 HG3 0.01 0.06 -0.02 -0.04 1.46 1.47 3mixA1 LYS 547 HD2 -0.01 0.03 0.01 -0.04 1.69 1.69 3mixA1 LYS 547 HD3 -0.00 -0.07 0.01 -0.04 1.68 1.57 3mixA1 LYS 547 HE2 0.00 -0.07 0.01 -0.04 2.99 2.89 3mixA1 LYS 547 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.92 3mixA1 LEU 548 H 0.05 0.52 -0.13 -0.55 8.37 8.27 3mixA1 LEU 548 HA 0.03 0.09 0.68 -0.75 4.35 4.40 3mixA1 LEU 548 HB2 0.11 0.13 0.14 -0.04 1.64 1.98 3mixA1 LEU 548 HB3 0.07 -0.08 0.09 -0.04 1.64 1.68 3mixA1 LEU 548 HG -0.04 0.01 0.01 -0.04 1.64 1.58 3mixA1 LEU 548 HD13 -0.08 -0.01 0.06 -0.04 0.93 0.85 3mixA1 LEU 548 HD23 -0.01 -0.00 -0.04 -0.04 0.89 0.79 3mixA1 THR 549 H 0.08 0.43 -0.08 -0.55 8.28 8.17 3mixA1 THR 549 HA 0.06 0.04 0.51 -0.75 4.39 4.25 3mixA1 THR 549 HB 0.11 0.17 -0.11 -0.04 4.32 4.46 3mixA1 THR 549 HG23 0.20 0.01 -0.16 -0.04 1.22 1.22 3mixA1 THR 550 H 0.04 0.12 0.12 -0.55 8.28 8.01 3mixA1 THR 550 HA 0.03 0.30 0.88 -0.75 4.39 4.85 3mixA1 THR 550 HB 0.02 -0.06 0.20 -0.04 4.32 4.44 3mixA1 THR 550 HG23 0.02 0.05 -0.04 -0.04 1.22 1.21 3mixA1 ASP 551 H 0.03 0.07 -0.05 -0.55 8.40 7.91 3mixA1 ASP 551 HA 0.01 0.09 0.54 -0.75 4.63 4.50 3mixA1 ASP 551 HB2 0.03 0.09 0.13 -0.04 2.71 2.91 3mixA1 ASP 551 HB3 0.01 -0.00 0.14 -0.04 2.70 2.81 3mixA1 SER 552 H -0.02 0.20 0.24 -0.55 8.46 8.33 3mixA1 SER 552 HA -0.04 0.10 0.18 -0.75 4.49 3.98 3mixA1 SER 552 HB2 -0.04 0.04 -0.03 -0.04 3.95 3.89 3mixA1 SER 552 HB3 -0.02 0.08 0.15 -0.04 3.93 4.09 3mixA1 ASP 553 H -0.07 0.06 -0.12 -0.55 8.40 7.73 3mixA1 ASP 553 HA -0.13 0.16 0.57 -0.75 4.63 4.47 3mixA1 ASP 553 HB2 -0.12 -0.06 0.04 -0.04 2.71 2.52 3mixA1 ASP 553 HB3 -0.21 0.05 -0.05 -0.04 2.70 2.46 3mixA1 LEU 554 H -0.12 0.09 -0.26 -0.55 8.37 7.54 3mixA1 LEU 554 HA -0.37 0.06 0.44 -0.75 4.35 3.74 3mixA1 LEU 554 HB2 -0.07 0.05 0.06 -0.04 1.64 1.64 3mixA1 LEU 554 HB3 -0.25 0.04 -0.05 -0.04 1.64 1.34 3mixA1 LEU 554 HG -0.10 -0.07 -0.03 -0.04 1.64 1.40 3mixA1 LEU 554 HD13 0.03 0.01 -0.01 -0.04 0.93 0.92 3mixA1 LEU 554 HD23 -0.16 0.01 -0.03 -0.04 0.89 0.67 3mixA1 LEU 555 H -0.10 0.60 -0.10 -0.55 8.37 8.22 3mixA1 LEU 555 HA 0.03 0.04 0.31 -0.75 4.35 3.98 3mixA1 LEU 555 HB2 -0.04 0.01 -0.04 -0.04 1.64 1.53 3mixA1 LEU 555 HB3 -0.01 -0.01 -0.08 -0.04 1.64 1.50 3mixA1 LEU 555 HG 0.04 0.01 -0.23 -0.04 1.64 1.42 3mixA1 LEU 555 HD13 0.00 0.03 -0.20 -0.04 0.93 0.72 3mixA1 LEU 555 HD23 0.15 0.05 -0.16 -0.04 0.89 0.89 3mixA1 THR 556 H -0.15 0.39 -0.48 -0.55 8.28 7.49 3mixA1 THR 556 HA -0.08 0.07 0.60 -0.75 4.39 4.22 3mixA1 THR 556 HB -0.07 0.01 0.08 -0.04 4.32 4.29 3mixA1 THR 556 HG23 -0.08 0.09 0.12 -0.04 1.22 1.31 3mixA1 GLU 557 H -0.29 0.36 -0.12 -0.55 8.60 8.01 3mixA1 GLU 557 HA -0.17 0.04 0.44 -0.75 4.29 3.85 3mixA1 GLU 557 HB2 -0.52 0.10 0.15 -0.04 2.09 1.78 3mixA1 GLU 557 HB3 -0.26 -0.06 0.01 -0.04 1.99 1.64 3mixA1 GLU 557 HG2 -0.27 0.17 0.05 -0.04 2.34 2.25 3mixA1 GLU 557 HG3 -0.24 -0.05 0.00 -0.04 2.34 2.02 3mixA1 TYR 558 H -0.57 0.50 -0.17 -0.55 8.29 7.50 3mixA1 TYR 558 HA -0.18 -0.01 0.38 -0.75 4.56 4.00 3mixA1 TYR 558 HB2 -0.35 0.14 0.01 -0.04 3.06 2.81 3mixA1 TYR 558 HB3 -0.55 -0.03 -0.01 -0.04 2.98 2.35 3mixA1 TYR 558 HD2 -0.40 -0.02 -0.09 -0.04 7.15 6.60 3mixA1 TYR 558 HE2 -0.15 -0.04 -0.11 -0.04 6.85 6.51 3mixA1 THR 559 H -0.03 0.42 -0.28 -0.55 8.28 7.84 3mixA1 THR 559 HA 0.04 0.00 0.47 -0.75 4.39 4.14 3mixA1 THR 559 HB -0.03 0.07 0.12 -0.04 4.32 4.44 3mixA1 THR 559 HG23 0.00 -0.02 -0.10 -0.04 1.22 1.06 3mixA1 ARG 560 H -0.04 0.76 -0.03 -0.55 8.46 8.60 3mixA1 ARG 560 HA 0.00 0.03 0.39 -0.75 4.34 4.00 3mixA1 ARG 560 HB2 -0.05 0.06 0.15 -0.04 1.90 2.01 3mixA1 ARG 560 HB3 -0.02 -0.05 -0.02 -0.04 1.80 1.67 3mixA1 ARG 560 HG2 -0.02 0.00 0.01 -0.04 1.67 1.62 3mixA1 ARG 560 HG3 -0.05 0.14 0.05 -0.04 1.67 1.77 3mixA1 ARG 560 HD2 -0.06 0.03 -0.08 -0.04 3.22 3.07 3mixA1 ARG 560 HD3 -0.09 -0.08 -0.12 -0.04 3.22 2.89 3mixA1 GLN 561 H -0.00 0.51 -0.24 -0.55 8.47 8.19 3mixA1 GLN 561 HA 0.02 0.05 0.33 -0.75 4.36 4.01 3mixA1 GLN 561 HB2 0.03 -0.03 0.06 -0.04 2.15 2.17 3mixA1 GLN 561 HB3 0.06 0.11 0.12 -0.04 2.02 2.27 3mixA1 GLN 561 HG2 0.05 -0.01 -0.09 -0.04 2.40 2.31 3mixA1 GLN 561 HG3 0.04 0.06 0.02 -0.04 2.39 2.48 3mixA1 GLN 561 HE21 0.08 -0.04 -0.01 -0.04 6.97 6.95 3mixA1 GLN 561 HE22 0.06 0.01 -0.01 -0.04 7.69 7.71 3mixA1 ALA 562 H 0.05 0.56 -0.14 -0.55 8.40 8.32 3mixA1 ALA 562 HA 0.05 -0.03 0.41 -0.75 4.34 4.02 3mixA1 ALA 562 HB3 0.06 0.01 0.12 -0.04 1.41 1.56 3mixA1 LEU 563 H 0.03 0.46 -0.66 -0.55 8.37 7.66 3mixA1 LEU 563 HA 0.03 -0.02 0.64 -0.75 4.35 4.24 3mixA1 LEU 563 HB2 0.02 0.19 0.13 -0.04 1.64 1.94 3mixA1 LEU 563 HB3 0.02 -0.13 0.18 -0.04 1.64 1.68 3mixA1 LEU 563 HG 0.03 0.12 -0.12 -0.04 1.64 1.62 3mixA1 LEU 563 HD13 0.02 0.00 -0.10 -0.04 0.93 0.81 3mixA1 LEU 563 HD23 0.02 -0.03 -0.03 -0.04 0.89 0.81 3mixA1 ALA 564 H 0.03 0.50 -0.34 -0.55 8.40 8.04 3mixA1 ALA 564 HA 0.04 0.17 0.52 -0.75 4.34 4.31 3mixA1 ALA 564 HB3 0.04 0.02 -0.03 -0.04 1.41 1.40 3mixA1 LYS 565 H 0.03 0.16 -0.13 -0.55 8.42 7.93 3mixA1 LYS 565 HA 0.03 -0.00 0.38 -0.75 4.32 3.97 3mixA1 LYS 565 HB2 0.02 -0.01 0.10 -0.04 1.87 1.95 3mixA1 LYS 565 HB3 0.02 -0.00 0.09 -0.04 1.79 1.86 3mixA1 LYS 565 HG2 0.02 0.04 -0.28 -0.04 1.46 1.20 3mixA1 LYS 565 HG3 0.02 -0.02 0.01 -0.04 1.46 1.42 3mixA1 LYS 565 HD2 0.02 -0.00 -0.02 -0.04 1.69 1.65 3mixA1 LYS 565 HD3 0.01 0.02 -0.06 -0.04 1.68 1.61 3mixA1 LYS 565 HE2 0.02 -0.00 -0.00 -0.04 2.99 2.96 3mixA1 LYS 565 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.95 3mixA1 GLN 566 H 0.02 0.10 -0.19 -0.55 8.47 7.86 3mixA1 GLN 566 HA 0.01 0.02 0.49 -0.75 4.36 4.12 3mixA1 GLN 566 HB2 0.01 -0.10 0.11 -0.04 2.15 2.13 3mixA1 GLN 566 HB3 0.02 0.17 0.17 -0.04 2.02 2.34 3mixA1 GLN 566 HG2 -0.00 0.07 -0.21 -0.04 2.40 2.22 3mixA1 GLN 566 HG3 -0.01 -0.03 0.04 -0.04 2.39 2.35 3mixA1 GLN 566 HE21 0.01 0.53 0.03 -0.04 6.97 7.50 3mixA1 GLN 566 HE22 0.00 -0.05 0.03 -0.04 7.69 7.63 3mixA1 ILE 567 H 0.04 0.61 -0.01 -0.55 8.25 8.34 3mixA1 ILE 567 HA 0.06 0.06 0.45 -0.75 4.18 4.00 3mixA1 ILE 567 HB 0.08 0.14 0.16 -0.04 1.89 2.23 3mixA1 ILE 567 HG12 0.10 0.02 0.01 -0.04 1.49 1.58 3mixA1 ILE 567 HG13 0.05 -0.02 0.04 -0.04 1.21 1.24 3mixA1 ILE 567 HG23 0.23 -0.02 -0.11 -0.04 0.93 0.99 3mixA1 ILE 567 HD13 0.04 0.02 -0.03 -0.04 0.88 0.87 3mixA1 THR 568 H 0.07 0.74 0.05 -0.55 8.28 8.59 3mixA1 THR 568 HA 0.13 0.02 0.52 -0.75 4.39 4.30 3mixA1 THR 568 HB 0.06 -0.07 0.14 -0.04 4.32 4.41 3mixA1 THR 568 HG23 0.05 -0.01 0.25 -0.04 1.22 1.47 3mixA1 ALA 569 H 0.03 0.53 -0.08 -0.55 8.40 8.33 3mixA1 ALA 569 HA 0.01 0.03 0.42 -0.75 4.34 4.04 3mixA1 ALA 569 HB3 -0.00 -0.01 0.12 -0.04 1.41 1.47 3mixA1 GLN 570 H -0.04 0.33 -0.39 -0.55 8.47 7.82 3mixA1 GLN 570 HA -0.18 -0.01 0.45 -0.75 4.36 3.87 3mixA1 GLN 570 HB2 -0.19 -0.05 0.14 -0.04 2.15 2.01 3mixA1 GLN 570 HB3 -0.30 0.13 0.20 -0.04 2.02 2.01 3mixA1 GLN 570 HG2 -1.43 -0.00 -0.15 -0.04 2.40 0.78 3mixA1 GLN 570 HG3 -0.43 -0.06 0.10 -0.04 2.39 1.96 3mixA1 GLN 570 HE21 -0.10 0.46 0.15 -0.04 6.97 7.43 3mixA1 GLN 570 HE22 -0.26 -0.12 0.06 -0.04 7.69 7.33 3mixA1 PHE 571 H 0.07 0.25 -0.21 -0.55 8.34 7.90 3mixA1 PHE 571 HA 0.01 0.18 0.93 -0.75 4.62 4.98 3mixA1 PHE 571 HB2 0.00 0.02 0.06 -0.04 3.15 3.19 3mixA1 PHE 571 HB3 0.00 -0.08 -0.04 -0.04 3.06 2.90 3mixA1 PHE 571 HD2 0.00 0.07 -0.02 -0.04 7.28 7.29 3mixA1 PHE 571 HE2 0.00 -0.01 -0.05 -0.04 7.38 7.29 3mixA1 PHE 571 HZ -0.00 0.07 -0.04 -0.04 7.32 7.30 3mixA1 ALA 572 H 0.11 0.72 0.21 -0.55 8.40 8.89 3mixA1 ALA 572 HA 0.08 0.05 0.68 -0.75 4.34 4.40 3mixA1 ALA 572 HB3 0.06 -0.01 0.04 -0.04 1.41 1.46 3mixA1 LYS 573 H 0.04 0.14 0.14 -0.55 8.42 8.18 3mixA1 LYS 573 HA 0.02 0.18 0.79 -0.75 4.32 4.56 3mixA1 LYS 573 HB2 0.02 -0.01 0.04 -0.04 1.87 1.88 3mixA1 LYS 573 HB3 0.02 -0.01 0.03 -0.04 1.79 1.79 3mixA1 LYS 573 HG2 0.03 0.10 -0.14 -0.04 1.46 1.40 3mixA1 LYS 573 HG3 0.02 -0.00 0.00 -0.04 1.46 1.44 3mixA1 LYS 573 HD2 0.01 -0.06 0.04 -0.04 1.69 1.64 3mixA1 LYS 573 HD3 0.01 0.05 0.02 -0.04 1.68 1.72 3mixA1 LYS 573 HE2 0.01 -0.03 0.00 -0.04 2.99 2.93 3mixA1 LYS 573 HE3 0.01 0.07 -0.02 -0.04 2.99 3.02 3mixA1 GLU 574 H 0.01 0.14 0.13 -0.55 8.60 8.33 3mixA1 GLU 574 HA 0.01 0.03 0.38 -0.75 4.29 3.96 3mixA1 GLU 574 HB2 0.01 0.04 0.14 -0.04 2.09 2.24 3mixA1 GLU 574 HB3 0.01 0.00 0.12 -0.04 1.99 2.08 3mixA1 GLU 574 HG2 0.01 -0.01 -0.00 -0.04 2.34 2.30 3mixA1 GLU 574 HG3 0.01 0.01 -0.11 -0.04 2.34 2.22 3mixA1 ASN 575 H 0.01 0.13 0.19 -0.55 8.53 8.32 3mixA1 ASN 575 HA 0.01 0.01 0.34 -0.75 4.76 4.37 3mixA1 ASN 575 HB2 0.01 0.12 -0.17 -0.04 2.88 2.79 3mixA1 ASN 575 HB3 0.01 -0.02 0.17 -0.04 2.79 2.91 3mixA1 ASN 575 HD21 0.01 -0.02 0.02 -0.04 7.03 7.00 3mixA1 ASN 575 HD22 0.01 0.03 0.07 -0.04 7.74 7.81 3mixA1 GLU 576 H 0.02 0.29 -0.81 -0.55 8.60 7.56 3mixA1 GLU 576 HA 0.01 0.08 0.86 -0.75 4.29 4.49 3mixA1 GLU 576 HB2 0.01 0.01 -0.06 -0.04 2.09 2.02 3mixA1 GLU 576 HB3 0.02 -0.05 -0.14 -0.04 1.99 1.77 3mixA1 GLU 576 HG2 0.02 0.17 -0.32 -0.04 2.34 2.17 3mixA1 GLU 576 HG3 0.01 -0.08 0.05 -0.04 2.34 2.28 3mixA1 VAL 577 H 0.01 0.09 0.12 -0.55 8.24 7.91 3mixA1 VAL 577 HA 0.01 0.17 0.64 -0.75 4.13 4.21 3mixA1 VAL 577 HB 0.01 -0.04 0.03 -0.04 2.12 2.08 3mixA1 VAL 577 HG13 0.01 -0.01 0.04 -0.04 0.97 0.97 3mixA1 VAL 577 HG23 0.01 0.02 -0.28 -0.04 0.95 0.65 3mixA1 LEU 578 H 0.02 0.57 0.36 -0.55 8.37 8.77 3mixA1 LEU 578 HA 0.02 0.09 0.70 -0.75 4.35 4.42 3mixA1 LEU 578 HB2 0.04 0.00 0.08 -0.04 1.64 1.72 3mixA1 LEU 578 HB3 0.02 -0.06 0.11 -0.04 1.64 1.68 3mixA1 LEU 578 HG 0.01 0.02 -0.35 -0.04 1.64 1.27 3mixA1 LEU 578 HD13 0.06 -0.00 -0.01 -0.04 0.93 0.94 3mixA1 LEU 578 HD23 0.04 -0.03 -0.16 -0.04 0.89 0.70 3mixA1 LYS 579 H 0.01 0.19 0.17 -0.55 8.42 8.25 3mixA1 LYS 579 HA 0.00 0.11 0.59 -0.75 4.32 4.27 3mixA1 LYS 579 HB2 -0.00 0.04 0.15 -0.04 1.87 2.01 3mixA1 LYS 579 HB3 -0.00 -0.03 0.03 -0.04 1.79 1.75 3mixA1 LYS 579 HG2 0.01 0.01 0.16 -0.04 1.46 1.60 3mixA1 LYS 579 HG3 0.01 0.02 0.06 -0.04 1.46 1.51 3mixA1 LYS 579 HD2 0.00 -0.02 -0.03 -0.04 1.69 1.60 3mixA1 LYS 579 HD3 0.01 -0.00 -0.14 -0.04 1.68 1.51 3mixA1 LYS 579 HE2 0.01 0.06 0.03 -0.04 2.99 3.05 3mixA1 LYS 579 HE3 0.01 0.02 0.01 -0.04 2.99 2.99 3mixA1 VAL 580 H -0.00 0.56 0.29 -0.55 8.24 8.54 3mixA1 VAL 580 HA -0.03 0.21 0.96 -0.75 4.13 4.52 3mixA1 VAL 580 HB 0.00 -0.04 -0.10 -0.04 2.12 1.95 3mixA1 VAL 580 HG13 -0.01 -0.04 -0.39 -0.04 0.97 0.49 3mixA1 VAL 580 HG23 -0.03 -0.00 -0.39 -0.04 0.95 0.49 3mixA1 VAL 581 H -0.04 0.50 0.30 -0.55 8.24 8.45 3mixA1 VAL 581 HA -0.02 -0.07 0.93 -0.75 4.13 4.22 3mixA1 VAL 581 HB -0.05 0.13 0.22 -0.04 2.12 2.38 3mixA1 VAL 581 HG13 -0.03 0.02 -0.10 -0.04 0.97 0.81 3mixA1 VAL 581 HG23 -0.04 -0.02 -0.00 -0.04 0.95 0.84 3mixA1 THR 582 H -0.00 0.32 0.39 -0.55 8.28 8.43 3mixA1 THR 582 HA 0.01 0.32 1.03 -0.75 4.39 5.00 3mixA1 THR 582 HB 0.07 -0.05 0.16 -0.04 4.32 4.46 3mixA1 THR 582 HG23 0.09 0.02 -0.11 -0.04 1.22 1.18 3mixA1 CYS 583 H 0.04 0.24 0.23 -0.55 8.50 8.46 3mixA1 CYS 583 HA -0.00 0.07 1.03 -0.75 4.58 4.93 3mixA1 CYS 583 HB2 0.00 -0.02 0.17 -0.04 2.97 3.08 3mixA1 CYS 583 HB3 -0.00 -0.05 0.01 -0.04 2.97 2.89 3mixA1 SER 584 H -0.00 0.63 0.26 -0.55 8.46 8.80 3mixA1 SER 584 HA 0.01 0.09 0.39 -0.75 4.49 4.22 3mixA1 SER 584 HB2 -0.00 0.53 0.29 -0.04 3.95 4.72 3mixA1 SER 584 HB3 -0.00 -0.49 0.16 -0.04 3.93 3.55 3mixA1 GLY 585 H 0.01 0.19 0.20 -0.55 8.43 8.28 3mixA1 GLY 585 HA2 0.02 0.16 0.63 -0.51 4.01 4.30 3mixA1 GLY 585 HA3 0.01 0.10 0.36 -0.51 4.01 3.96 3mixA1 ARG 586 H 0.00 0.07 -0.05 -0.55 8.46 7.93 3mixA1 ARG 586 HA -0.00 0.14 0.43 -0.75 4.34 4.15 3mixA1 ARG 586 HB2 -0.01 -0.06 0.12 -0.04 1.90 1.92 3mixA1 ARG 586 HB3 -0.01 0.09 -0.02 -0.04 1.80 1.82 3mixA1 ARG 586 HG2 -0.00 0.05 0.02 -0.04 1.67 1.69 3mixA1 ARG 586 HG3 -0.00 -0.05 0.07 -0.04 1.67 1.64 3mixA1 ARG 586 HD2 -0.01 0.04 0.01 -0.04 3.22 3.21 3mixA1 ARG 586 HD3 -0.00 0.04 0.01 -0.04 3.22 3.22 3mixA1 VAL 587 H -0.00 0.06 -0.16 -0.55 8.24 7.59 3mixA1 VAL 587 HA -0.01 0.08 0.33 -0.75 4.13 3.78 3mixA1 VAL 587 HB -0.01 0.03 0.06 -0.04 2.12 2.17 3mixA1 VAL 587 HG13 -0.01 0.03 -0.16 -0.04 0.97 0.78 3mixA1 VAL 587 HG23 -0.02 0.00 -0.10 -0.04 0.95 0.79 3mixA1 GLU 588 H 0.00 0.36 -0.44 -0.55 8.60 7.98 3mixA1 GLU 588 HA 0.00 0.03 0.38 -0.75 4.29 3.95 3mixA1 GLU 588 HB2 0.02 0.26 0.11 -0.04 2.09 2.44 3mixA1 GLU 588 HB3 0.02 0.07 0.05 -0.04 1.99 2.09 3mixA1 GLU 588 HG2 0.03 0.00 -0.01 -0.04 2.34 2.33 3mixA1 GLU 588 HG3 0.01 -0.03 0.07 -0.04 2.34 2.35 3mixA1 LYS 589 H 0.00 0.47 -0.17 -0.55 8.42 8.17 3mixA1 LYS 589 HA -0.01 0.06 0.60 -0.75 4.32 4.22 3mixA1 LYS 589 HB2 -0.00 -0.03 0.08 -0.04 1.87 1.88 3mixA1 LYS 589 HB3 0.00 0.05 0.13 -0.04 1.79 1.93 3mixA1 LYS 589 HG2 -0.00 -0.08 0.02 -0.04 1.46 1.36 3mixA1 LYS 589 HG3 -0.00 0.27 0.24 -0.04 1.46 1.93 3mixA1 LYS 589 HD2 -0.01 -0.01 -0.52 -0.04 1.69 1.11 3mixA1 LYS 589 HD3 -0.01 -0.03 -0.07 -0.04 1.68 1.53 3mixA1 LYS 589 HE2 -0.01 -0.05 -0.02 -0.04 2.99 2.87 3mixA1 LYS 589 HE3 -0.01 0.13 0.02 -0.04 2.99 3.09 3mixA1 ALA 590 H -0.01 0.52 -0.15 -0.55 8.40 8.22 3mixA1 ALA 590 HA -0.02 0.04 0.39 -0.75 4.34 4.00 3mixA1 ALA 590 HB3 -0.01 0.00 0.05 -0.04 1.41 1.41 3mixA1 ILE 591 H -0.02 0.37 -0.24 -0.55 8.25 7.81 3mixA1 ILE 591 HA -0.03 0.08 0.55 -0.75 4.18 4.02 3mixA1 ILE 591 HB -0.01 0.06 0.09 -0.04 1.89 2.00 3mixA1 ILE 591 HG12 0.01 0.02 -0.10 -0.04 1.49 1.38 3mixA1 ILE 591 HG13 -0.01 -0.06 -0.09 -0.04 1.21 1.01 3mixA1 ILE 591 HG23 -0.00 0.00 -0.20 -0.04 0.93 0.70 3mixA1 ILE 591 HD13 0.00 0.01 -0.10 -0.04 0.88 0.75 3mixA1 ALA 592 H -0.03 0.35 -0.15 -0.55 8.40 8.02 3mixA1 ALA 592 HA -0.11 0.03 0.35 -0.75 4.34 3.86 3mixA1 ALA 592 HB3 -0.02 0.01 0.11 -0.04 1.41 1.47 3mixA1 ASP 593 H -0.04 0.42 -0.23 -0.55 8.40 8.01 3mixA1 ASP 593 HA -0.03 0.02 0.43 -0.75 4.63 4.30 3mixA1 ASP 593 HB2 -0.02 0.07 0.12 -0.04 2.71 2.83 3mixA1 ASP 593 HB3 -0.02 -0.04 -0.03 -0.04 2.70 2.57 3mixA1 GLY 594 H -0.05 0.23 -0.34 -0.55 8.43 7.73 3mixA1 GLY 594 HA2 -0.03 0.01 0.41 -0.51 4.01 3.89 3mixA1 GLY 594 HA3 -0.04 -0.01 0.30 -0.51 4.01 3.75 3mixA1 VAL 595 H -0.13 0.27 -0.46 -0.55 8.24 7.37 3mixA1 VAL 595 HA -0.14 0.06 0.62 -0.75 4.13 3.92 3mixA1 VAL 595 HB -0.18 0.17 0.16 -0.04 2.12 2.23 3mixA1 VAL 595 HG13 -0.13 -0.04 -0.10 -0.04 0.97 0.67 3mixA1 VAL 595 HG23 -0.85 0.03 0.02 -0.04 0.95 0.11 3mixA1 GLN 596 H 0.29 0.33 0.44 -0.55 8.47 8.98 3mixA1 GLN 596 HA -0.00 0.22 0.64 -0.75 4.36 4.46 3mixA1 GLN 596 HB2 0.04 0.07 -0.15 -0.04 2.15 2.07 3mixA1 GLN 596 HB3 -0.12 -0.07 0.08 -0.04 2.02 1.87 3mixA1 GLN 596 HG2 0.03 0.24 -0.05 -0.04 2.40 2.58 3mixA1 GLN 596 HG3 0.00 -0.10 -0.03 -0.04 2.39 2.22 3mixA1 GLN 596 HE21 -0.01 -0.07 -0.04 -0.04 6.97 6.81 3mixA1 GLN 596 HE22 -0.00 0.13 -0.10 -0.04 7.69 7.68 3mixA1 TYR 603 HA 0.05 -0.01 0.14 -0.75 4.56 3.99 3mixA1 TYR 603 HB2 0.02 -0.02 -0.36 -0.04 3.06 2.66 3mixA1 TYR 603 HB3 0.03 0.02 0.09 -0.04 2.98 3.09 3mixA1 TYR 603 HD2 0.03 -0.13 3.46 -0.04 7.15 10.46 3mixA1 TYR 603 HE2 0.04 0.00 -0.17 -0.04 6.85 6.68 3mixA1 LEU 604 H 0.10 0.17 0.03 -0.55 8.37 8.13 3mixA1 LEU 604 HA 0.00 0.23 0.78 -0.75 4.35 4.61 3mixA1 LEU 604 HB2 0.19 -0.02 0.04 -0.04 1.64 1.81 3mixA1 LEU 604 HB3 0.09 -0.02 0.16 -0.04 1.64 1.83 3mixA1 LEU 604 HG 0.01 -0.00 -0.27 -0.04 1.64 1.33 3mixA1 LEU 604 HD13 -0.13 -0.01 -0.10 -0.04 0.93 0.65 3mixA1 LEU 604 HD23 0.07 -0.01 -0.07 -0.04 0.89 0.84 3mixA1 SER 605 H 0.04 0.51 0.02 -0.55 8.46 8.48 3mixA1 SER 605 HA 0.04 0.09 0.85 -0.75 4.49 4.71 3mixA1 SER 605 HB2 0.02 -0.06 -0.04 -0.04 3.95 3.83 3mixA1 SER 605 HB3 0.04 -0.03 -0.04 -0.04 3.93 3.86 3mixA1 LEU 606 H 0.02 0.29 0.13 -0.55 8.37 8.26 3mixA1 LEU 606 HA 0.00 0.14 0.67 -0.75 4.35 4.40 3mixA1 LEU 606 HB2 0.01 0.02 -0.08 -0.04 1.64 1.55 3mixA1 LEU 606 HB3 0.00 -0.08 -0.09 -0.04 1.64 1.44 3mixA1 LEU 606 HG -0.01 0.03 0.09 -0.04 1.64 1.72 3mixA1 LEU 606 HD13 -0.01 0.08 -0.29 -0.04 0.93 0.67 3mixA1 LEU 606 HD23 -0.01 0.00 -0.17 -0.04 0.89 0.67 3mixA1 GLU 607 H 0.00 0.15 0.11 -0.55 8.60 8.31 3mixA1 GLU 607 HA 0.01 0.18 0.46 -0.75 4.29 4.18 3mixA1 GLU 607 HB2 0.00 -0.07 0.03 -0.04 2.09 2.01 3mixA1 GLU 607 HB3 0.00 0.09 0.11 -0.04 1.99 2.16 3mixA1 GLU 607 HG2 -0.00 -0.10 0.16 -0.04 2.34 2.36 3mixA1 GLU 607 HG3 -0.00 0.02 0.05 -0.04 2.34 2.37 3mixA1 PRO 608 HA 0.02 0.10 0.29 -0.51 4.44 4.35 3mixA1 PRO 608 HB2 0.01 0.01 0.05 -0.04 2.28 2.30 3mixA1 PRO 608 HB3 0.02 0.07 0.11 -0.04 2.02 2.18 3mixA1 PRO 608 HG2 0.01 0.05 0.10 -0.04 2.03 2.16 3mixA1 PRO 608 HG3 0.02 0.10 0.14 -0.04 2.03 2.25 3mixA1 PRO 608 HD2 0.01 0.08 0.19 -0.04 3.68 3.91 3mixA1 PRO 608 HD3 0.01 0.19 0.27 -0.04 3.65 4.09 3mixA1 ASP 609 H 0.00 0.08 -0.33 -0.55 8.40 7.60 3mixA1 ASP 609 HA -0.01 0.10 0.45 -0.75 4.63 4.42 3mixA1 ASP 609 HB2 -0.00 -0.01 0.06 -0.04 2.71 2.72 3mixA1 ASP 609 HB3 -0.00 0.02 -0.02 -0.04 2.70 2.66 3mixA1 ILE 610 H -0.01 0.43 -0.02 -0.55 8.25 8.10 3mixA1 ILE 610 HA -0.02 0.06 0.47 -0.75 4.18 3.93 3mixA1 ILE 610 HB -0.01 0.07 0.03 -0.04 1.89 1.94 3mixA1 ILE 610 HG12 -0.01 -0.01 0.01 -0.04 1.49 1.45 3mixA1 ILE 610 HG13 -0.01 -0.04 0.08 -0.04 1.21 1.20 3mixA1 ILE 610 HG23 -0.02 0.00 -0.11 -0.04 0.93 0.77 3mixA1 ILE 610 HD13 -0.01 -0.01 0.04 -0.04 0.88 0.86 3mixA1 SER 611 H -0.01 0.28 -0.26 -0.55 8.46 7.93 3mixA1 SER 611 HA -0.04 0.03 0.28 -0.75 4.49 4.00 3mixA1 SER 611 HB2 -0.00 0.06 0.00 -0.04 3.95 3.97 3mixA1 SER 611 HB3 0.01 0.04 -0.02 -0.04 3.93 3.92 3mixA1 GLU 612 H -0.04 0.43 -0.09 -0.55 8.60 8.35 3mixA1 GLU 612 HA -0.15 0.04 0.38 -0.75 4.29 3.81 3mixA1 GLU 612 HB2 -0.03 0.07 0.06 -0.04 2.09 2.15 3mixA1 GLU 612 HB3 -0.04 -0.03 0.05 -0.04 1.99 1.93 3mixA1 GLU 612 HG2 -0.01 0.16 0.15 -0.04 2.34 2.61 3mixA1 GLU 612 HG3 0.00 -0.04 0.03 -0.04 2.34 2.29 3mixA1 SER 613 H -0.05 0.32 -0.53 -0.55 8.46 7.66 3mixA1 SER 613 HA -0.04 0.01 0.44 -0.75 4.49 4.14 3mixA1 SER 613 HB2 -0.03 0.02 0.12 -0.04 3.95 4.02 3mixA1 SER 613 HB3 -0.03 0.20 0.23 -0.04 3.93 4.29 3mixA1 ILE 614 H -0.06 0.56 0.05 -0.55 8.25 8.25 3mixA1 ILE 614 HA -0.04 -0.10 0.55 -0.75 4.18 3.83 3mixA1 ILE 614 HB -0.06 0.14 0.07 -0.04 1.89 2.01 3mixA1 ILE 614 HG12 -0.03 -0.14 -0.01 -0.04 1.49 1.27 3mixA1 ILE 614 HG13 -0.03 0.17 0.07 -0.04 1.21 1.37 3mixA1 ILE 614 HG23 -0.03 -0.02 -0.07 -0.04 0.93 0.76 3mixA1 ILE 614 HD13 -0.02 -0.00 -0.11 -0.04 0.88 0.71 3mixA1 VAL 615 H -0.15 0.66 -0.16 -0.55 8.24 8.05 3mixA1 VAL 615 HA -0.16 0.03 0.31 -0.75 4.13 3.56 3mixA1 VAL 615 HB -0.32 0.05 0.13 -0.04 2.12 1.94 3mixA1 VAL 615 HG13 -0.35 -0.01 -0.13 -0.04 0.97 0.44 3mixA1 VAL 615 HG23 -0.82 0.03 -0.05 -0.04 0.95 0.07 3mixA1 ARG 616 H -0.09 0.52 -0.14 -0.55 8.46 8.20 3mixA1 ARG 616 HA -0.04 0.07 0.54 -0.75 4.34 4.15 3mixA1 ARG 616 HB2 -0.03 -0.05 0.07 -0.04 1.90 1.85 3mixA1 ARG 616 HB3 -0.04 0.05 0.11 -0.04 1.80 1.88 3mixA1 ARG 616 HG2 -0.04 0.14 0.16 -0.04 1.67 1.89 3mixA1 ARG 616 HG3 -0.04 0.01 0.07 -0.04 1.67 1.66 3mixA1 ARG 616 HD2 -0.02 -0.04 -0.04 -0.04 3.22 3.08 3mixA1 ARG 616 HD3 -0.02 -0.01 0.00 -0.04 3.22 3.15 3mixA1 SER 617 H -0.05 0.48 -0.10 -0.55 8.46 8.25 3mixA1 SER 617 HA -0.03 0.03 0.46 -0.75 4.49 4.20 3mixA1 SER 617 HB2 -0.03 0.02 0.12 -0.04 3.95 4.01 3mixA1 SER 617 HB3 -0.03 -0.23 0.22 -0.04 3.93 3.85 3mixA1 VAL 618 H -0.05 0.59 -0.12 -0.55 8.24 8.12 3mixA1 VAL 618 HA -0.05 -0.04 0.40 -0.75 4.13 3.69 3mixA1 VAL 618 HB -0.05 0.21 0.13 -0.04 2.12 2.36 3mixA1 VAL 618 HG13 -0.04 0.01 -0.19 -0.04 0.97 0.71 3mixA1 VAL 618 HG23 -0.04 -0.00 -0.01 -0.04 0.95 0.85 3mixA1 ALA 619 H -0.05 0.44 -0.19 -0.55 8.40 8.07 3mixA1 ALA 619 HA -0.06 0.04 0.36 -0.75 4.34 3.93 3mixA1 ALA 619 HB3 -0.01 0.02 0.12 -0.04 1.41 1.49 3mixA1 LYS 620 H -0.03 0.71 -0.05 -0.55 8.42 8.50 3mixA1 LYS 620 HA -0.02 0.04 0.51 -0.75 4.32 4.09 3mixA1 LYS 620 HB2 -0.02 0.03 0.12 -0.04 1.87 1.96 3mixA1 LYS 620 HB3 -0.02 0.04 0.12 -0.04 1.79 1.89 3mixA1 LYS 620 HG2 -0.02 -0.02 0.02 -0.04 1.46 1.39 3mixA1 LYS 620 HG3 -0.01 -0.02 0.05 -0.04 1.46 1.43 3mixA1 LYS 620 HD2 -0.01 -0.02 -0.00 -0.04 1.69 1.61 3mixA1 LYS 620 HD3 -0.02 -0.01 0.00 -0.04 1.68 1.61 3mixA1 LYS 620 HE2 -0.02 0.04 -0.07 -0.04 2.99 2.91 3mixA1 LYS 620 HE3 -0.02 -0.00 -0.08 -0.04 2.99 2.85 3mixA1 GLU 621 H -0.04 0.54 -0.10 -0.55 8.60 8.46 3mixA1 GLU 621 HA -0.03 0.03 0.49 -0.75 4.29 4.02 3mixA1 GLU 621 HB2 -0.04 0.13 0.08 -0.04 2.09 2.22 3mixA1 GLU 621 HB3 -0.04 -0.10 -0.02 -0.04 1.99 1.80 3mixA1 GLU 621 HG2 -0.03 0.39 0.08 -0.04 2.34 2.74 3mixA1 GLU 621 HG3 -0.03 -0.14 -0.26 -0.04 2.34 1.87 3mixA1 ALA 622 H -0.07 0.58 -0.15 -0.55 8.40 8.21 3mixA1 ALA 622 HA -0.09 -0.00 0.39 -0.75 4.34 3.88 3mixA1 ALA 622 HB3 -0.17 0.03 0.06 -0.04 1.41 1.29 3mixA1 GLU 623 H -0.06 0.37 -0.31 -0.55 8.60 8.06 3mixA1 GLU 623 HA -0.04 0.03 0.38 -0.75 4.29 3.90 3mixA1 GLU 623 HB2 -0.03 0.18 0.19 -0.04 2.09 2.39 3mixA1 GLU 623 HB3 -0.02 0.07 0.10 -0.04 1.99 2.09 3mixA1 GLU 623 HG2 -0.01 -0.03 0.01 -0.04 2.34 2.27 3mixA1 GLU 623 HG3 -0.01 -0.03 -0.04 -0.04 2.34 2.21 3mixA1 GLN 624 H -0.03 0.32 -0.30 -0.55 8.47 7.91 3mixA1 GLN 624 HA -0.02 -0.00 0.32 -0.75 4.36 3.91 3mixA1 GLN 624 HB2 -0.02 0.15 0.08 -0.04 2.15 2.31 3mixA1 GLN 624 HB3 -0.02 -0.04 0.02 -0.04 2.02 1.94 3mixA1 GLN 624 HG2 -0.02 0.25 0.18 -0.04 2.40 2.76 3mixA1 GLN 624 HG3 -0.02 -0.06 0.05 -0.04 2.39 2.32 3mixA1 GLN 624 HE21 -0.01 -0.03 0.00 -0.04 6.97 6.89 3mixA1 GLN 624 HE22 -0.01 0.01 0.02 -0.04 7.69 7.67 3mixA1 LEU 625 H -0.04 0.31 -0.26 -0.55 8.37 7.83 3mixA1 LEU 625 HA -0.02 0.03 0.42 -0.75 4.35 4.03 3mixA1 LEU 625 HB2 -0.05 0.10 0.12 -0.04 1.64 1.78 3mixA1 LEU 625 HB3 -0.03 0.09 -0.25 -0.04 1.64 1.41 3mixA1 LEU 625 HG -0.02 -0.03 -0.07 -0.04 1.64 1.48 3mixA1 LEU 625 HD13 -0.03 -0.04 -0.07 -0.04 0.93 0.75 3mixA1 LEU 625 HD23 -0.03 0.01 -0.07 -0.04 0.89 0.75 3mixA1 SER 626 H -0.04 0.44 -0.02 -0.55 8.46 8.30 3mixA1 SER 626 HA -0.01 0.12 0.53 -0.75 4.49 4.37 3mixA1 SER 626 HB2 -0.03 0.05 0.09 -0.04 3.95 4.01 3mixA1 SER 626 HB3 -0.01 -0.06 0.11 -0.04 3.93 3.94 3mixA1 LEU 627 H -0.02 0.46 -0.31 -0.55 8.37 7.96 3mixA1 LEU 627 HA -0.00 0.02 0.63 -0.75 4.35 4.24 3mixA1 LEU 627 HB2 -0.01 0.15 0.14 -0.04 1.64 1.87 3mixA1 LEU 627 HB3 -0.01 -0.02 -0.05 -0.04 1.64 1.52 3mixA1 LEU 627 HG -0.00 -0.05 0.06 -0.04 1.64 1.61 3mixA1 LEU 627 HD13 -0.01 -0.01 -0.06 -0.04 0.93 0.81 3mixA1 LEU 627 HD23 -0.01 -0.03 -0.04 -0.04 0.89 0.77 3mixA1 ARG 628 H -0.01 0.41 -0.43 -0.55 8.46 7.88 3mixA1 ARG 628 HA -0.00 0.14 0.79 -0.75 4.34 4.51 3mixA1 ARG 628 HB2 -0.00 0.06 0.17 -0.04 1.90 2.08 3mixA1 ARG 628 HB3 -0.00 -0.07 0.17 -0.04 1.80 1.85 3mixA1 ARG 628 HG2 -0.00 -0.04 -0.15 -0.04 1.67 1.44 3mixA1 ARG 628 HG3 -0.01 0.29 0.00 -0.04 1.67 1.92 3mixA1 ARG 628 HD2 -0.00 -0.07 0.00 -0.04 3.22 3.11 3mixA1 ARG 628 HD3 -0.01 -0.04 -0.02 -0.04 3.22 3.11 3mixA1 GLN 629 H 0.00 0.26 -0.39 -0.55 8.47 7.80 3mixA1 GLN 629 HA 0.01 0.04 0.27 -0.75 4.36 3.92 3mixA1 GLN 629 HB2 0.01 0.11 -0.23 -0.04 2.15 2.00 3mixA1 GLN 629 HB3 0.01 -0.04 0.21 -0.04 2.02 2.15 3mixA1 GLN 629 HG2 0.01 0.04 -0.07 -0.04 2.40 2.34 3mixA1 GLN 629 HG3 0.01 -0.04 -0.05 -0.04 2.39 2.26 3mixA1 GLN 629 HE21 0.01 -0.03 0.01 -0.04 6.97 6.92 3mixA1 GLN 629 HE22 0.01 -0.02 0.00 -0.04 7.69 7.64 3mixA1 GLU 630 H 0.00 0.38 -0.22 -0.55 8.60 8.22 3mixA1 GLU 630 HA 0.01 0.14 0.87 -0.75 4.29 4.56 3mixA1 GLU 630 HB2 -0.00 0.02 -0.02 -0.04 2.09 2.04 3mixA1 GLU 630 HB3 0.00 0.02 -0.01 -0.04 1.99 1.96 3mixA1 GLU 630 HG2 0.00 0.31 -0.17 -0.04 2.34 2.44 3mixA1 GLU 630 HG3 0.00 -0.09 -0.00 -0.04 2.34 2.21 3mixA1 THR 631 H 0.03 0.15 0.14 -0.55 8.28 8.05 3mixA1 THR 631 HA 0.03 0.05 0.58 -0.75 4.39 4.29 3mixA1 THR 631 HB 0.08 0.01 0.10 -0.04 4.32 4.48 3mixA1 THR 631 HG23 0.11 0.03 -0.02 -0.04 1.22 1.30 3mixA1 ALA 632 H -0.02 0.14 0.17 -0.55 8.40 8.13 3mixA1 ALA 632 HA -0.05 0.04 0.58 -0.75 4.34 4.15 3mixA1 ALA 632 HB3 -0.11 -0.00 0.12 -0.04 1.41 1.37 3mixA1 ILE 633 H -0.06 0.18 0.32 -0.55 8.25 8.14 3mixA1 ILE 633 HA -0.15 0.31 0.89 -0.75 4.18 4.47 3mixA1 ILE 633 HB -0.11 0.04 0.09 -0.04 1.89 1.87 3mixA1 ILE 633 HG12 -0.61 -0.03 -0.07 -0.04 1.49 0.73 3mixA1 ILE 633 HG13 -0.19 0.13 -0.21 -0.04 1.21 0.90 3mixA1 ILE 633 HG23 -0.25 -0.03 -0.21 -0.04 0.93 0.39 3mixA1 ILE 633 HD13 0.05 0.06 -0.10 -0.04 0.88 0.84 3mixA1 LEU 634 H -0.15 0.70 0.26 -0.55 8.37 8.63 3mixA1 LEU 634 HA -0.08 0.27 1.00 -0.75 4.35 4.79 3mixA1 LEU 634 HB2 -0.07 -0.01 -0.15 -0.04 1.64 1.36 3mixA1 LEU 634 HB3 -0.08 0.04 0.08 -0.04 1.64 1.64 3mixA1 LEU 634 HG -0.07 0.00 -0.35 -0.04 1.64 1.18 3mixA1 LEU 634 HD13 -0.05 0.03 -0.20 -0.04 0.93 0.67 3mixA1 LEU 634 HD23 -0.05 -0.03 -0.15 -0.04 0.89 0.63 3mixA1 LEU 635 H -0.06 0.63 0.25 -0.55 8.37 8.64 3mixA1 LEU 635 HA -0.19 0.29 0.90 -0.75 4.35 4.60 3mixA1 LEU 635 HB2 0.01 0.03 -0.02 -0.04 1.64 1.63 3mixA1 LEU 635 HB3 -0.05 -0.08 -0.14 -0.04 1.64 1.33 3mixA1 LEU 635 HG -0.04 0.03 -0.24 -0.04 1.64 1.35 3mixA1 LEU 635 HD13 0.20 -0.01 -0.16 -0.04 0.93 0.92 3mixA1 LEU 635 HD23 -0.12 -0.01 -0.37 -0.04 0.89 0.36 3mixA1 CYS 636 H -0.46 0.51 0.31 -0.55 8.50 8.31 3mixA1 CYS 636 HA -0.19 0.04 0.49 -0.75 4.58 4.17 3mixA1 CYS 636 HB2 -0.09 -0.14 0.11 -0.04 2.97 2.82 3mixA1 CYS 636 HB3 -0.10 0.11 -0.13 -0.04 2.97 2.81 3mixA1 SER 637 H -0.06 0.13 0.15 -0.55 8.46 8.13 3mixA1 SER 637 HA -0.04 0.10 0.60 -0.75 4.49 4.39 3mixA1 SER 637 HB2 0.13 0.07 0.13 -0.04 3.95 4.24 3mixA1 SER 637 HB3 0.22 0.04 0.12 -0.04 3.93 4.27 3mixA1 PRO 638 HA -0.06 0.06 0.41 -0.51 4.44 4.35 3mixA1 PRO 638 HB2 0.03 0.10 0.08 -0.04 2.28 2.44 3mixA1 PRO 638 HB3 0.00 0.07 0.08 -0.04 2.02 2.13 3mixA1 PRO 638 HG2 0.07 0.11 0.12 -0.04 2.03 2.29 3mixA1 PRO 638 HG3 0.04 -0.06 0.13 -0.04 2.03 2.10 3mixA1 PRO 638 HD2 0.12 0.15 0.26 -0.04 3.68 4.17 3mixA1 PRO 638 HD3 0.09 0.03 0.33 -0.04 3.65 4.06 3mixA1 PRO 639 HA 0.03 0.12 0.36 -0.51 4.44 4.45 3mixA1 PRO 639 HB2 0.05 0.08 0.00 -0.04 2.28 2.37 3mixA1 PRO 639 HB3 0.05 0.05 0.08 -0.04 2.02 2.15 3mixA1 PRO 639 HG2 0.04 0.03 -0.06 -0.04 2.03 1.99 3mixA1 PRO 639 HG3 0.04 0.07 0.02 -0.04 2.03 2.12 3mixA1 PRO 639 HD2 0.04 -0.04 -0.12 -0.04 3.68 3.52 3mixA1 PRO 639 HD3 0.04 0.14 0.10 -0.04 3.65 3.89 3mixA1 VAL 640 H 0.01 0.27 -0.56 -0.55 8.24 7.41 3mixA1 VAL 640 HA 0.16 0.20 0.70 -0.75 4.13 4.43 3mixA1 VAL 640 HB 0.00 0.06 -0.00 -0.04 2.12 2.14 3mixA1 VAL 640 HG13 0.02 -0.02 -0.02 -0.04 0.97 0.92 3mixA1 VAL 640 HG23 0.02 -0.00 -0.10 -0.04 0.95 0.83 3mixA1 ARG 641 H -0.04 0.28 -0.07 -0.55 8.46 8.08 3mixA1 ARG 641 HA -0.07 0.03 0.13 -0.75 4.34 3.68 3mixA1 ARG 641 HB2 -0.11 0.01 -0.07 -0.04 1.90 1.70 3mixA1 ARG 641 HB3 -0.10 0.01 0.06 -0.04 1.80 1.72 3mixA1 ARG 641 HG2 -0.10 0.02 -0.31 -0.04 1.67 1.24 3mixA1 ARG 641 HG3 -0.13 -0.01 -0.58 -0.04 1.67 0.91 3mixA1 ARG 641 HD2 -0.10 -0.10 -0.11 -0.04 3.22 2.87 3mixA1 ARG 641 HD3 -0.11 -0.05 -0.17 -0.04 3.22 2.85 3mixA1 MET 642 H -0.15 0.18 -0.15 -0.55 8.47 7.80 3mixA1 MET 642 HA -0.18 0.13 0.42 -0.75 4.52 4.13 3mixA1 MET 642 HB2 -0.27 0.05 0.04 -0.04 2.15 1.94 3mixA1 MET 642 HB3 -0.34 -0.00 0.03 -0.04 2.03 1.68 3mixA1 MET 642 HG2 -1.11 0.02 -0.27 -0.04 2.63 1.23 3mixA1 MET 642 HG3 -0.45 0.00 -0.15 -0.04 2.56 1.92 3mixA1 MET 642 HE3 -0.35 -0.00 -0.11 -0.04 2.10 1.59 3mixA1 TYR 643 H -0.09 0.19 -0.38 -0.55 8.29 7.45 3mixA1 TYR 643 HA -0.07 0.07 0.48 -0.75 4.56 4.28 3mixA1 TYR 643 HB2 -0.05 0.09 0.06 -0.04 3.06 3.12 3mixA1 TYR 643 HB3 -0.04 -0.01 -0.02 -0.04 2.98 2.86 3mixA1 TYR 643 HD2 -0.08 0.03 -0.02 -0.04 7.15 7.04 3mixA1 TYR 643 HE2 -0.22 0.07 -0.06 -0.04 6.85 6.60 3mixA1 VAL 644 H 0.04 0.56 -0.06 -0.55 8.24 8.23 3mixA1 VAL 644 HA 0.03 -0.03 0.39 -0.75 4.13 3.77 3mixA1 VAL 644 HB -0.03 0.16 0.01 -0.04 2.12 2.22 3mixA1 VAL 644 HG13 -0.02 -0.00 -0.19 -0.04 0.97 0.71 3mixA1 VAL 644 HG23 -0.00 0.03 -0.12 -0.04 0.95 0.81 3mixA1 LYS 645 H -0.04 0.46 -0.27 -0.55 8.42 8.01 3mixA1 LYS 645 HA -0.01 0.07 0.35 -0.75 4.32 3.97 3mixA1 LYS 645 HB2 -0.06 0.04 0.08 -0.04 1.87 1.89 3mixA1 LYS 645 HB3 -0.09 0.07 0.13 -0.04 1.79 1.86 3mixA1 LYS 645 HG2 -0.07 -0.02 -0.02 -0.04 1.46 1.31 3mixA1 LYS 645 HG3 -0.05 -0.02 -0.23 -0.04 1.46 1.11 3mixA1 LYS 645 HD2 -0.02 -0.04 0.06 -0.04 1.69 1.65 3mixA1 LYS 645 HD3 -0.04 -0.04 0.06 -0.04 1.68 1.63 3mixA1 LYS 645 HE2 -0.04 -0.04 -0.01 -0.04 2.99 2.86 3mixA1 LYS 645 HE3 -0.03 -0.07 0.00 -0.04 2.99 2.85 3mixA1 GLN 646 H -0.05 0.43 -0.09 -0.55 8.47 8.22 3mixA1 GLN 646 HA -0.03 0.03 0.44 -0.75 4.36 4.05 3mixA1 GLN 646 HB2 -0.01 0.08 0.22 -0.04 2.15 2.40 3mixA1 GLN 646 HB3 0.03 -0.02 -0.02 -0.04 2.02 1.97 3mixA1 GLN 646 HG2 -0.03 -0.03 0.06 -0.04 2.40 2.35 3mixA1 GLN 646 HG3 -0.09 0.02 0.06 -0.04 2.39 2.34 3mixA1 GLN 646 HE21 -0.20 0.02 -0.04 -0.04 6.97 6.70 3mixA1 GLN 646 HE22 -0.19 -0.01 -0.03 -0.04 7.69 7.41 3mixA1 LEU 647 H 0.05 0.49 -0.23 -0.55 8.37 8.13 3mixA1 LEU 647 HA 0.10 -0.00 0.42 -0.75 4.35 4.11 3mixA1 LEU 647 HB2 0.06 -0.00 0.09 -0.04 1.64 1.74 3mixA1 LEU 647 HB3 0.05 0.19 0.15 -0.04 1.64 1.98 3mixA1 LEU 647 HG 0.02 0.01 -0.23 -0.04 1.64 1.40 3mixA1 LEU 647 HD13 0.07 -0.02 0.01 -0.04 0.93 0.95 3mixA1 LEU 647 HD23 0.00 -0.03 -0.07 -0.04 0.89 0.76 3mixA1 LEU 648 H 0.06 0.54 -0.14 -0.55 8.37 8.29 3mixA1 LEU 648 HA 0.24 -0.01 0.46 -0.75 4.35 4.28 3mixA1 LEU 648 HB2 0.06 0.16 0.04 -0.04 1.64 1.85 3mixA1 LEU 648 HB3 0.11 -0.01 0.07 -0.04 1.64 1.77 3mixA1 LEU 648 HG 0.03 0.03 -0.05 -0.04 1.64 1.60 3mixA1 LEU 648 HD13 0.00 -0.01 -0.11 -0.04 0.93 0.77 3mixA1 LEU 648 HD23 0.01 -0.02 -0.09 -0.04 0.89 0.74 3mixA1 GLU 649 H 0.06 0.34 -0.56 -0.55 8.60 7.90 3mixA1 GLU 649 HA 0.01 0.12 0.12 -0.75 4.29 3.79 3mixA1 GLU 649 HB2 -0.01 0.14 0.14 -0.04 2.09 2.32 3mixA1 GLU 649 HB3 -0.02 -0.02 0.12 -0.04 1.99 2.03 3mixA1 GLU 649 HG2 -0.05 -0.02 -0.10 -0.04 2.34 2.13 3mixA1 GLU 649 HG3 -0.05 0.03 0.01 -0.04 2.34 2.28 3mixA1 ARG 650 H -0.07 0.18 -0.14 -0.55 8.46 7.88 3mixA1 ARG 650 HA -0.14 0.10 0.41 -0.75 4.34 3.96 3mixA1 ARG 650 HB2 -0.19 -0.01 0.08 -0.04 1.90 1.74 3mixA1 ARG 650 HB3 -0.64 -0.00 -0.00 -0.04 1.80 1.12 3mixA1 ARG 650 HG2 -0.32 0.00 -0.00 -0.04 1.67 1.31 3mixA1 ARG 650 HG3 -0.16 0.01 0.07 -0.04 1.67 1.55 3mixA1 ARG 650 HD2 -0.25 -0.02 -0.01 -0.04 3.22 2.91 3mixA1 ARG 650 HD3 -0.15 -0.04 0.00 -0.04 3.22 3.00 3mixA1 TYR 651 H 0.07 0.16 -0.47 -0.55 8.29 7.49 3mixA1 TYR 651 HA 0.03 0.06 0.59 -0.75 4.56 4.49 3mixA1 TYR 651 HB2 0.06 0.05 0.08 -0.04 3.06 3.21 3mixA1 TYR 651 HB3 0.06 -0.05 -0.01 -0.04 2.98 2.95 3mixA1 TYR 651 HD2 0.02 0.09 0.02 -0.04 7.15 7.25 3mixA1 TYR 651 HE2 0.01 0.02 -0.01 -0.04 6.85 6.84 3mixA1 PHE 652 H 0.25 0.68 0.04 -0.55 8.34 8.76 3mixA1 PHE 652 HA 0.03 0.14 0.32 -0.75 4.62 4.36 3mixA1 PHE 652 HB2 0.05 -0.04 -0.08 -0.04 3.15 3.04 3mixA1 PHE 652 HB3 0.03 -0.04 0.10 -0.04 3.06 3.11 3mixA1 PHE 652 HD2 0.02 -0.03 -0.19 -0.04 7.28 7.04 3mixA1 PHE 652 HE2 0.02 0.06 -0.13 -0.04 7.38 7.29 3mixA1 PHE 652 HZ 0.02 -0.01 -0.03 -0.04 7.32 7.25 3mixA1 PRO 653 HA -0.03 0.08 0.45 -0.51 4.44 4.43 3mixA1 PRO 653 HB2 -0.11 0.03 0.00 -0.04 2.28 2.16 3mixA1 PRO 653 HB3 -0.10 0.04 0.12 -0.04 2.02 2.04 3mixA1 PRO 653 HG2 -0.35 -0.07 0.07 -0.04 2.03 1.64 3mixA1 PRO 653 HG3 -0.19 0.02 0.05 -0.04 2.03 1.87 3mixA1 PRO 653 HD2 -0.45 0.07 0.01 -0.04 3.68 3.27 3mixA1 PRO 653 HD3 -0.14 0.26 -0.12 -0.04 3.65 3.61 3mixA1 ASP 654 H -0.18 0.05 -0.24 -0.55 8.40 7.48 3mixA1 ASP 654 HA 0.07 0.29 0.68 -0.75 4.63 4.93 3mixA1 ASP 654 HB2 0.11 0.01 0.16 -0.04 2.71 2.95 3mixA1 ASP 654 HB3 0.01 0.05 -0.02 -0.04 2.70 2.69 3mixA1 LEU 655 H 0.32 0.39 -0.44 -0.55 8.37 8.09 3mixA1 LEU 655 HA 0.08 0.22 0.83 -0.75 4.35 4.73 3mixA1 LEU 655 HB2 0.02 -0.08 0.00 -0.04 1.64 1.55 3mixA1 LEU 655 HB3 0.10 0.05 0.05 -0.04 1.64 1.80 3mixA1 LEU 655 HG -0.05 0.10 -0.40 -0.04 1.64 1.25 3mixA1 LEU 655 HD13 -0.16 0.03 -0.13 -0.04 0.93 0.64 3mixA1 LEU 655 HD23 -0.05 -0.05 -0.15 -0.04 0.89 0.60 3mixA1 PRO 656 HA -0.03 0.08 0.42 -0.51 4.44 4.40 3mixA1 PRO 656 HB2 -0.49 -0.13 0.07 -0.04 2.28 1.69 3mixA1 PRO 656 HB3 -0.25 0.07 0.02 -0.04 2.02 1.82 3mixA1 PRO 656 HG2 0.06 0.01 0.04 -0.04 2.03 2.09 3mixA1 PRO 656 HG3 0.20 0.09 0.01 -0.04 2.03 2.28 3mixA1 PRO 656 HD2 -0.04 0.36 0.36 -0.04 3.68 4.32 3mixA1 PRO 656 HD3 0.08 0.36 0.26 -0.04 3.65 4.31 3mixA1 VAL 657 H -0.07 0.23 0.18 -0.55 8.24 8.03 3mixA1 VAL 657 HA -0.12 0.19 0.93 -0.75 4.13 4.38 3mixA1 VAL 657 HB -0.07 -0.02 0.13 -0.04 2.12 2.12 3mixA1 VAL 657 HG13 -0.08 -0.05 -0.18 -0.04 0.97 0.62 3mixA1 VAL 657 HG23 -0.04 0.07 -0.16 -0.04 0.95 0.79 3mixA1 LEU 658 H -0.16 0.78 0.26 -0.55 8.37 8.70 3mixA1 LEU 658 HA -0.12 0.17 0.82 -0.75 4.35 4.47 3mixA1 LEU 658 HB2 -0.16 -0.03 -0.10 -0.04 1.64 1.30 3mixA1 LEU 658 HB3 -0.11 0.00 -0.03 -0.04 1.64 1.46 3mixA1 LEU 658 HG -0.38 0.01 -0.29 -0.04 1.64 0.94 3mixA1 LEU 658 HD13 -0.29 0.01 -0.18 -0.04 0.93 0.43 3mixA1 LEU 658 HD23 -0.16 0.04 -0.23 -0.04 0.89 0.50 3mixA1 SER 659 H -0.10 0.18 0.11 -0.55 8.46 8.10 3mixA1 SER 659 HA -0.33 0.41 0.91 -0.75 4.49 4.72 3mixA1 SER 659 HB2 -0.14 -0.05 -0.01 -0.04 3.95 3.71 3mixA1 SER 659 HB3 -0.11 0.06 -0.03 -0.04 3.93 3.81 3mixA1 TYR 660 H -0.46 0.30 0.20 -0.55 8.29 7.77 3mixA1 TYR 660 HA -0.01 0.11 0.33 -0.75 4.56 4.24 3mixA1 TYR 660 HB2 0.00 -0.04 0.08 -0.04 3.06 3.06 3mixA1 TYR 660 HB3 -0.00 0.08 0.06 -0.04 2.98 3.07 3mixA1 TYR 660 HD2 -0.01 0.00 -0.00 -0.04 7.15 7.10 3mixA1 TYR 660 HE2 -0.01 -0.02 -0.14 -0.04 6.85 6.64 3mixA1 ASN 661 H 0.07 0.00 -0.24 -0.55 8.53 7.82 3mixA1 ASN 661 HA 0.07 0.20 0.49 -0.75 4.76 4.77 3mixA1 ASN 661 HB2 0.04 -0.06 0.04 -0.04 2.88 2.86 3mixA1 ASN 661 HB3 0.05 0.06 0.13 -0.04 2.79 2.99 3mixA1 ASN 661 HD21 0.06 -0.00 0.02 -0.04 7.03 7.07 3mixA1 ASN 661 HD22 0.06 0.02 0.02 -0.04 7.74 7.80 3mixA1 GLU 662 H 0.02 0.40 -0.53 -0.55 8.60 7.94 3mixA1 GLU 662 HA 0.03 0.19 0.80 -0.75 4.29 4.55 3mixA1 GLU 662 HB2 -0.01 0.06 0.02 -0.04 2.09 2.12 3mixA1 GLU 662 HB3 0.02 0.05 0.02 -0.04 1.99 2.05 3mixA1 GLU 662 HG2 -0.00 0.09 -0.35 -0.04 2.34 2.03 3mixA1 GLU 662 HG3 -0.02 -0.19 -0.24 -0.04 2.34 1.86 3mixA1 LEU 663 H 0.05 0.19 -0.10 -0.55 8.37 7.97 3mixA1 LEU 663 HA 0.05 0.10 0.85 -0.75 4.35 4.60 3mixA1 LEU 663 HB2 0.07 0.08 0.12 -0.04 1.64 1.86 3mixA1 LEU 663 HB3 0.05 0.03 -0.02 -0.04 1.64 1.66 3mixA1 LEU 663 HG 0.02 -0.03 -0.14 -0.04 1.64 1.45 3mixA1 LEU 663 HD13 0.04 -0.01 -0.13 -0.04 0.93 0.79 3mixA1 LEU 663 HD23 0.05 0.03 -0.10 -0.04 0.89 0.82 3mixA1 GLU 664 H 0.04 0.13 0.03 -0.55 8.60 8.25 3mixA1 GLU 664 HA 0.03 0.07 0.39 -0.75 4.29 4.03 3mixA1 GLU 664 HB2 0.03 0.04 0.05 -0.04 2.09 2.18 3mixA1 GLU 664 HB3 0.03 -0.13 -0.03 -0.04 1.99 1.82 3mixA1 GLU 664 HG2 0.03 -0.00 -0.01 -0.04 2.34 2.32 3mixA1 GLU 664 HG3 0.03 0.06 -0.18 -0.04 2.34 2.21 3mixA1 ALA 665 H 0.03 0.12 0.14 -0.55 8.40 8.14 3mixA1 ALA 665 HA 0.02 0.15 0.33 -0.75 4.34 4.09 3mixA1 ALA 665 HB3 0.02 0.00 0.10 -0.04 1.41 1.48 3mixA1 ASN 666 H 0.02 -0.01 -0.38 -0.55 8.53 7.61 3mixA1 ASN 666 HA 0.01 0.12 0.34 -0.75 4.76 4.49 3mixA1 ASN 666 HB2 0.01 0.01 0.10 -0.04 2.88 2.96 3mixA1 ASN 666 HB3 0.01 -0.05 0.03 -0.04 2.79 2.74 3mixA1 ASN 666 HD21 0.02 0.01 -0.08 -0.04 7.03 6.93 3mixA1 ASN 666 HD22 0.01 -0.01 -0.02 -0.04 7.74 7.68 3mixA1 VAL 667 H 0.02 0.44 -0.57 -0.55 8.24 7.58 3mixA1 VAL 667 HA 0.02 0.05 0.49 -0.75 4.13 3.94 3mixA1 VAL 667 HB 0.03 0.12 -0.00 -0.04 2.12 2.23 3mixA1 VAL 667 HG13 0.04 -0.00 -0.21 -0.04 0.97 0.75 3mixA1 VAL 667 HG23 0.04 -0.04 -0.08 -0.04 0.95 0.82 3mixA1 GLU 668 H 0.02 0.18 0.12 -0.55 8.60 8.37 3mixA1 GLU 668 HA 0.01 0.11 0.66 -0.75 4.29 4.31 3mixA1 GLU 668 HB2 0.01 -0.01 0.07 -0.04 2.09 2.13 3mixA1 GLU 668 HB3 0.01 -0.00 -0.02 -0.04 1.99 1.93 3mixA1 GLU 668 HG2 0.01 0.03 -0.08 -0.04 2.34 2.26 3mixA1 GLU 668 HG3 0.01 0.04 -0.02 -0.04 2.34 2.33 3mixA1 VAL 669 H 0.01 0.24 0.19 -0.55 8.24 8.13 3mixA1 VAL 669 HA 0.02 0.26 1.02 -0.75 4.13 4.68 3mixA1 VAL 669 HB 0.03 -0.01 0.04 -0.04 2.12 2.14 3mixA1 VAL 669 HG13 0.04 -0.01 -0.25 -0.04 0.97 0.70 3mixA1 VAL 669 HG23 0.03 0.01 -0.26 -0.04 0.95 0.69 3mixA1 GLN 670 H 0.01 0.54 0.23 -0.55 8.47 8.71 3mixA1 GLN 670 HA 0.00 0.06 0.87 -0.75 4.36 4.54 3mixA1 GLN 670 HB2 0.00 -0.02 -0.23 -0.04 2.15 1.87 3mixA1 GLN 670 HB3 0.00 0.02 -0.03 -0.04 2.02 1.98 3mixA1 GLN 670 HG2 -0.00 0.22 -0.17 -0.04 2.40 2.42 3mixA1 GLN 670 HG3 -0.00 -0.06 0.06 -0.04 2.39 2.35 3mixA1 GLN 670 HE21 0.00 -0.03 -0.06 -0.04 6.97 6.84 3mixA1 GLN 670 HE22 0.00 0.01 -0.11 -0.04 7.69 7.55 3mixA1 SER 671 H 0.00 0.07 0.14 -0.55 8.46 8.13 3mixA1 SER 671 HA 0.00 0.64 0.81 -0.75 4.49 5.18 3mixA1 SER 671 HB2 0.00 -0.03 0.04 -0.04 3.95 3.92 3mixA1 SER 671 HB3 0.00 -0.02 0.05 -0.04 3.93 3.92 3mixA1 ILE 672 H -0.01 0.05 0.24 -0.55 8.25 7.98 3mixA1 ILE 672 HA -0.01 0.17 0.79 -0.75 4.18 4.38 3mixA1 ILE 672 HB -0.01 -0.02 -0.03 -0.04 1.89 1.79 3mixA1 ILE 672 HG12 -0.01 0.02 -0.06 -0.04 1.49 1.40 3mixA1 ILE 672 HG13 -0.00 0.05 -0.07 -0.04 1.21 1.15 3mixA1 ILE 672 HG23 -0.01 0.00 -0.12 -0.04 0.93 0.76 3mixA1 ILE 672 HD13 -0.00 -0.00 -0.24 -0.04 0.88 0.60 3mixA1 GLY 673 H -0.01 0.05 0.28 -0.55 8.43 8.20 3mixA1 GLY 673 HA2 -0.01 0.15 0.58 -0.51 4.01 4.21 3mixA1 GLY 673 HA3 -0.02 0.08 0.34 -0.51 4.01 3.91 3mixA1 VAL 674 H -0.01 0.25 0.07 -0.55 8.24 8.00 3mixA1 VAL 674 HA -0.01 0.23 0.90 -0.75 4.13 4.50 3mixA1 VAL 674 HB -0.01 -0.00 0.04 -0.04 2.12 2.11 3mixA1 VAL 674 HG13 0.00 -0.00 -0.30 -0.04 0.97 0.63 3mixA1 VAL 674 HG23 -0.00 0.00 -0.20 -0.04 0.95 0.71 3mixA1 VAL 675 H -0.01 0.74 0.20 -0.55 8.24 8.62 3mixA1 VAL 675 HA -0.02 0.05 0.41 -0.75 4.13 3.81 3mixA1 VAL 675 HB -0.02 -0.03 0.27 -0.04 2.12 2.30 3mixA1 VAL 675 HG13 -0.03 -0.03 -0.10 -0.04 0.97 0.78 3mixA1 VAL 675 HG23 -0.03 0.05 -0.08 -0.04 0.95 0.85 3mixA1 ASP 676 H -0.02 0.21 0.16 -0.55 8.40 8.20 3mixA1 ASP 676 HA -0.01 0.05 0.70 -0.75 4.63 4.61 3mixA1 ASP 676 HB2 -0.01 0.10 0.11 -0.04 2.71 2.86 3mixA1 ASP 676 HB3 -0.01 0.03 0.09 -0.04 2.70 2.76