============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. TYR 26 0.840 25.569 57.128 24.051 -99.200 -91.000 PHE 30 1.000 35.215 60.197 20.147 -99.200 -91.000 TRP 32 1.040 41.028 60.063 20.560 -99.200 -91.000 TRP6 32 1.020 42.101 58.780 18.881 -99.200 -91.000 PHE 37 1.000 51.348 64.885 18.218 -99.200 -91.000 PHE 53 1.000 42.096 49.886 17.814 -99.200 -91.000 PHE 57 1.000 32.529 57.982 17.111 -99.200 -91.000 TYR 58 0.840 27.977 53.549 21.706 -99.200 -91.000 TYR 62 0.840 18.958 51.902 23.752 -99.200 -91.000 TYR 64 0.840 24.760 51.339 12.196 -99.200 -91.000 TYR 70 0.840 47.742 52.506 11.926 -99.200 -91.000 HIS 81 0.900 51.168 61.542 3.605 -99.200 -91.000 PHE 85 1.000 43.770 53.752 8.493 -99.200 -91.000 PHE 86 1.000 33.380 54.873 11.158 -99.200 -91.000 TRP 98 1.040 24.486 45.205 10.827 -99.200 -91.000 TRP6 98 1.020 26.355 46.509 11.461 -99.200 -91.000 PHE 100 1.000 28.631 53.087 9.514 -99.200 -91.000 HIS 115 0.900 39.274 73.339 12.253 -99.200 -91.000 PHE 120 1.000 35.274 57.035 5.432 -99.200 -91.000 PHE 129 1.000 32.896 50.915 5.888 -99.200 -91.000 PHE 144 1.000 42.698 63.538 8.433 -99.200 -91.000 TYR 155 0.840 46.731 71.643 11.581 -99.200 -91.000 PHE 162 1.000 41.650 69.384 21.665 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1qscA1 GLN 323 HA 0.00 0.01 0.23 -0.75 4.36 3.85 1qscA1 LEU 324 H 0.00 0.26 0.14 -0.55 8.37 8.23 1qscA1 LEU 324 HA 0.00 0.09 0.54 -0.75 4.35 4.23 1qscA1 GLU 325 H 0.00 0.17 0.02 -0.55 8.60 8.24 1qscA1 GLU 325 HA 0.00 0.12 0.41 -0.75 4.29 4.06 1qscA1 ARG 326 H 0.00 0.03 -0.63 -0.55 8.46 7.31 1qscA1 ARG 326 HA 0.00 0.13 0.55 -0.75 4.34 4.27 1qscA1 SER 327 H 0.00 0.73 0.07 -0.55 8.46 8.71 1qscA1 SER 327 HA 0.00 0.03 0.46 -0.75 4.49 4.22 1qscA1 SER 327 HB2 0.00 0.05 0.18 -0.04 3.95 4.13 1qscA1 SER 327 HB3 0.00 0.00 0.22 -0.04 3.93 4.12 1qscA1 ILE 328 H 0.00 0.52 -0.02 -0.55 8.25 8.20 1qscA1 ILE 328 HA 0.00 0.02 0.36 -0.75 4.18 3.81 1qscA1 ILE 328 HB 0.00 0.07 0.04 -0.04 1.89 1.96 1qscA1 ILE 328 HG12 0.00 -0.03 0.04 -0.04 1.49 1.46 1qscA1 ILE 328 HG13 0.00 0.04 0.15 -0.04 1.21 1.37 1qscA1 ILE 328 HG23 0.00 -0.01 -0.02 -0.04 0.93 0.87 1qscA1 ILE 328 HD13 0.00 -0.02 -0.02 -0.04 0.88 0.80 1qscA1 GLY 329 H 0.00 0.12 -0.85 -0.55 8.43 7.16 1qscA1 GLY 329 HA2 0.00 0.04 0.48 -0.51 4.01 4.02 1qscA1 GLY 329 HA3 0.00 0.11 0.32 -0.51 4.01 3.93 1qscA1 LEU 330 H 0.00 0.49 0.06 -0.55 8.37 8.38 1qscA1 LEU 330 HA 0.00 0.03 0.46 -0.75 4.35 4.09 1qscA1 LYS 331 H 0.00 0.43 -0.08 -0.55 8.42 8.22 1qscA1 LYS 331 HA 0.00 -0.04 0.35 -0.75 4.32 3.88 1qscA1 LYS 331 HB2 0.00 0.09 0.05 -0.04 1.87 1.98 1qscA1 LYS 331 HB3 0.00 0.00 -0.03 -0.04 1.79 1.72 1qscA1 LYS 331 HG2 0.00 -0.03 -0.00 -0.04 1.46 1.39 1qscA1 LYS 331 HG3 0.00 -0.03 0.05 -0.04 1.46 1.44 1qscA1 LYS 331 HD2 0.00 -0.15 0.07 -0.04 1.69 1.57 1qscA1 LYS 331 HD3 0.00 0.41 0.11 -0.04 1.68 2.16 1qscA1 LYS 331 HE2 0.00 -0.03 0.04 -0.04 2.99 2.96 1qscA1 LYS 331 HE3 0.00 -0.03 0.00 -0.04 2.99 2.93 1qscA1 ASP 332 H 0.00 0.30 -0.58 -0.55 8.40 7.57 1qscA1 ASP 332 HA 0.01 0.02 0.43 -0.75 4.63 4.33 1qscA1 ASP 332 HB2 0.00 0.22 0.16 -0.04 2.71 3.06 1qscA1 ASP 332 HB3 0.00 -0.06 0.05 -0.04 2.70 2.66 1qscA1 LEU 333 H 0.00 0.42 -0.09 -0.55 8.37 8.16 1qscA1 LEU 333 HA 0.00 0.06 0.55 -0.75 4.35 4.21 1qscA1 ALA 334 H 0.00 0.32 -0.02 -0.55 8.40 8.16 1qscA1 ALA 334 HA 0.00 -0.00 0.26 -0.75 4.34 3.85 1qscA1 ALA 334 HB3 0.00 0.02 0.11 -0.04 1.41 1.50 1qscA1 ALA 336 HA 0.01 -0.09 0.33 -0.75 4.34 3.84 1qscA1 ALA 336 HB3 0.01 0.03 0.14 -0.04 1.41 1.55 1qscA1 ASP 337 H 0.01 0.60 -0.92 -0.55 8.40 7.54 1qscA1 ASP 337 HA 0.01 0.03 0.47 -0.75 4.63 4.38 1qscA1 ASP 337 HB2 0.00 0.17 0.23 -0.04 2.71 3.07 1qscA1 ASP 337 HB3 0.00 -0.07 0.05 -0.04 2.70 2.64 1qscA1 LEU 338 H 0.01 0.72 0.38 -0.55 8.37 8.93 1qscA1 LEU 338 HA 0.01 0.00 0.45 -0.75 4.35 4.06 1qscA1 LEU 338 HB2 0.01 0.15 0.19 -0.04 1.64 1.95 1qscA1 LEU 338 HB3 0.01 0.00 0.01 -0.04 1.64 1.62 1qscA1 LEU 338 HG 0.01 -0.02 0.07 -0.04 1.64 1.66 1qscA1 LEU 338 HD13 0.01 -0.00 -0.00 -0.04 0.93 0.89 1qscA1 LEU 338 HD23 0.02 -0.02 -0.08 -0.04 0.89 0.77 1qscA1 GLU 339 H 0.01 0.20 -0.33 -0.55 8.60 7.94 1qscA1 GLU 339 HA 0.02 0.02 0.38 -0.75 4.29 3.95 1qscA1 GLU 339 HB2 0.02 0.16 0.05 -0.04 2.09 2.28 1qscA1 GLU 339 HB3 0.02 -0.02 0.05 -0.04 1.99 2.00 1qscA1 GLU 339 HG2 0.02 -0.04 -0.00 -0.04 2.34 2.28 1qscA1 GLU 339 HG3 0.01 -0.04 -0.04 -0.04 2.34 2.24 1qscA1 GLN 340 H 0.02 0.33 -0.50 -0.55 8.47 7.76 1qscA1 GLN 340 HA 0.03 0.03 0.59 -0.75 4.36 4.25 1qscA1 GLN 340 HB2 0.01 0.18 0.40 -0.04 2.15 2.70 1qscA1 GLN 340 HB3 0.01 -0.06 0.06 -0.04 2.02 1.99 1qscA1 GLN 340 HG2 0.02 0.01 0.04 -0.04 2.40 2.43 1qscA1 GLN 340 HG3 0.01 -0.05 0.01 -0.04 2.39 2.32 1qscA1 GLN 340 HE21 0.04 0.00 0.00 -0.04 6.97 6.97 1qscA1 GLN 340 HE22 0.03 -0.00 0.01 -0.04 7.69 7.69 1qscA1 LYS 341 H 0.02 0.76 0.22 -0.55 8.42 8.86 1qscA1 LYS 341 HA 0.02 -0.00 0.43 -0.75 4.32 4.02 1qscA1 LYS 341 HB2 0.02 0.00 0.14 -0.04 1.87 1.99 1qscA1 LYS 341 HB3 0.02 0.05 0.16 -0.04 1.79 1.99 1qscA1 LYS 341 HG2 0.02 -0.04 0.00 -0.04 1.46 1.40 1qscA1 LYS 341 HG3 0.03 0.02 -0.01 -0.04 1.46 1.46 1qscA1 LYS 341 HD2 0.03 -0.01 0.03 -0.04 1.69 1.70 1qscA1 LYS 341 HD3 0.02 0.01 0.07 -0.04 1.68 1.74 1qscA1 LYS 341 HE2 0.02 -0.03 0.01 -0.04 2.99 2.94 1qscA1 LYS 341 HE3 0.01 -0.00 0.01 -0.04 2.99 2.97 1qscA1 VAL 342 H 0.03 0.55 -0.21 -0.55 8.24 8.05 1qscA1 VAL 342 HA 0.04 0.03 0.44 -0.75 4.13 3.88 1qscA1 VAL 342 HB 0.03 0.08 0.10 -0.04 2.12 2.28 1qscA1 VAL 342 HG13 0.03 -0.01 -0.08 -0.04 0.97 0.87 1qscA1 VAL 342 HG23 0.03 -0.03 0.03 -0.04 0.95 0.94 1qscA1 LEU 343 H 0.04 0.24 -0.39 -0.55 8.37 7.71 1qscA1 LEU 343 HA 0.05 0.00 0.52 -0.75 4.35 4.17 1qscA1 LEU 343 HB2 0.04 0.07 0.21 -0.04 1.64 1.92 1qscA1 LEU 343 HB3 0.04 0.08 0.22 -0.04 1.64 1.95 1qscA1 LEU 343 HG 0.07 0.00 -0.11 -0.04 1.64 1.56 1qscA1 LEU 343 HD13 0.06 -0.02 0.07 -0.04 0.93 1.01 1qscA1 LEU 343 HD23 0.06 -0.03 0.01 -0.04 0.89 0.89 1qscA1 GLU 344 H 0.04 0.51 -0.16 -0.55 8.60 8.44 1qscA1 GLU 344 HA 0.06 -0.02 0.38 -0.75 4.29 3.95 1qscA1 GLU 344 HB2 0.04 0.23 0.24 -0.04 2.09 2.57 1qscA1 GLU 344 HB3 0.04 -0.10 0.18 -0.04 1.99 2.07 1qscA1 GLU 344 HG2 0.02 0.15 0.02 -0.04 2.34 2.48 1qscA1 GLU 344 HG3 0.00 -0.06 0.01 -0.04 2.34 2.25 1qscA1 GLU 346 HA 0.09 -0.12 0.33 -0.75 4.29 3.83 1qscA1 GLU 346 HB2 0.07 -0.10 0.12 -0.04 2.09 2.14 1qscA1 GLU 346 HB3 0.06 -0.09 0.16 -0.04 1.99 2.08 1qscA1 GLU 346 HG2 0.07 0.29 0.16 -0.04 2.34 2.81 1qscA1 GLU 346 HG3 0.08 0.08 -0.09 -0.04 2.34 2.36 1qscA1 ALA 347 H 0.12 0.70 0.79 -0.55 8.40 9.46 1qscA1 ALA 347 HA 0.15 0.06 0.98 -0.75 4.34 4.77 1qscA1 ALA 347 HB3 0.20 -0.01 0.14 -0.04 1.41 1.70 1qscA1 SER 348 H 0.14 0.31 0.29 -0.55 8.46 8.66 1qscA1 SER 348 HA 0.13 0.17 0.60 -0.75 4.49 4.64 1qscA1 SER 348 HB2 0.02 -0.07 0.01 -0.04 3.95 3.87 1qscA1 SER 348 HB3 0.14 0.05 0.14 -0.04 3.93 4.22 1qscA1 THR 349 H 0.10 0.11 0.38 -0.55 8.28 8.32 1qscA1 THR 349 HA 0.17 0.19 0.86 -0.75 4.39 4.86 1qscA1 THR 349 HB 0.14 -0.19 0.22 -0.04 4.32 4.45 1qscA1 THR 349 HG23 0.17 0.08 0.02 -0.04 1.22 1.45 1qscA1 TYR 350 H 0.26 0.13 0.13 -0.55 8.29 8.25 1qscA1 TYR 350 HA 0.21 0.25 0.77 -0.75 4.56 5.04 1qscA1 TYR 350 HB2 0.01 0.01 -0.05 -0.04 3.06 2.99 1qscA1 TYR 350 HB3 -0.01 -0.18 -0.17 -0.04 2.98 2.59 1qscA1 TYR 350 HD2 -0.10 0.00 -0.27 -0.04 7.15 6.74 1qscA1 TYR 350 HE2 -0.43 0.11 -0.13 -0.04 6.85 6.36 1qscA1 ASP 351 H 0.17 0.08 0.08 -0.55 8.40 8.18 1qscA1 ASP 351 HA 0.13 0.32 0.96 -0.75 4.63 5.28 1qscA1 ASP 351 HB2 0.08 0.02 0.22 -0.04 2.71 2.99 1qscA1 ASP 351 HB3 0.10 -0.01 0.03 -0.04 2.70 2.77 1qscA1 GLY 352 H 0.22 0.40 -0.03 -0.55 8.43 8.46 1qscA1 GLY 352 HA2 0.30 0.05 0.19 -0.51 4.01 4.04 1qscA1 GLY 352 HA3 0.17 0.22 0.55 -0.51 4.01 4.44 1qscA1 VAL 353 H 0.10 -0.02 -0.39 -0.55 8.24 7.38 1qscA1 VAL 353 HA 0.02 0.33 1.07 -0.75 4.13 4.80 1qscA1 VAL 353 HB 0.04 -0.08 0.07 -0.04 2.12 2.10 1qscA1 VAL 353 HG13 -0.01 0.01 -0.15 -0.04 0.97 0.78 1qscA1 VAL 353 HG23 0.03 0.02 -0.08 -0.04 0.95 0.89 1qscA1 PHE 354 H -0.08 0.73 0.34 -0.55 8.34 8.78 1qscA1 PHE 354 HA -0.22 0.18 0.96 -0.75 4.62 4.79 1qscA1 PHE 354 HB2 -1.58 -0.02 -0.25 -0.04 3.15 1.26 1qscA1 PHE 354 HB3 -0.96 -0.06 0.01 -0.04 3.06 2.01 1qscA1 PHE 354 HD2 -0.20 -0.06 -0.10 -0.04 7.28 6.88 1qscA1 PHE 354 HE2 -0.15 0.06 -0.11 -0.04 7.38 7.14 1qscA1 PHE 354 HZ -0.15 -0.04 -0.03 -0.04 7.32 7.07 1qscA1 ILE 355 H -0.61 0.31 0.15 -0.55 8.25 7.55 1qscA1 ILE 355 HA -0.15 0.24 1.08 -0.75 4.18 4.59 1qscA1 ILE 355 HB -0.14 0.01 0.12 -0.04 1.89 1.84 1qscA1 ILE 355 HG12 -0.08 0.06 -0.09 -0.04 1.49 1.34 1qscA1 ILE 355 HG13 -0.10 -0.06 -0.30 -0.04 1.21 0.71 1qscA1 ILE 355 HG23 0.04 -0.01 -0.18 -0.04 0.93 0.73 1qscA1 ILE 355 HD13 -0.08 -0.01 -0.08 -0.04 0.88 0.66 1qscA1 TRP 356 H 0.04 0.94 0.34 -0.55 7.97 8.74 1qscA1 TRP 356 HA -0.32 0.17 0.87 -0.75 4.62 4.58 1qscA1 TRP 356 HB2 0.13 0.02 -0.04 -0.04 3.23 3.31 1qscA1 TRP 356 HB3 0.02 -0.07 0.15 -0.04 3.23 3.29 1qscA1 TRP 356 HD1 0.04 0.02 0.06 -0.04 7.22 7.30 1qscA1 TRP 356 HE1 0.09 0.05 -0.03 -0.04 10.20 10.26 1qscA1 TRP 356 HE3 0.14 -0.02 -0.13 -0.04 7.59 7.54 1qscA1 TRP 356 HZ2 0.06 0.07 -0.36 -0.04 7.44 7.18 1qscA1 TRP 356 HZ3 0.08 -0.05 -0.27 -0.04 7.13 6.85 1qscA1 TRP 356 HH2 0.03 0.07 -0.30 -0.04 7.19 6.95 1qscA1 LYS 357 H 0.18 0.25 0.19 -0.55 8.42 8.49 1qscA1 LYS 357 HA -0.45 0.24 1.04 -0.75 4.32 4.40 1qscA1 LYS 357 HB2 0.04 0.00 0.02 -0.04 1.87 1.89 1qscA1 LYS 357 HB3 -0.01 0.01 0.17 -0.04 1.79 1.92 1qscA1 LYS 357 HG2 -0.29 -0.07 -0.36 -0.04 1.46 0.70 1qscA1 LYS 357 HG3 -0.95 0.05 -0.07 -0.04 1.46 0.45 1qscA1 LYS 357 HD2 0.15 0.01 -0.04 -0.04 1.69 1.76 1qscA1 LYS 357 HD3 -0.01 -0.01 -0.04 -0.04 1.68 1.59 1qscA1 LYS 357 HE2 -0.11 -0.04 -0.09 -0.04 2.99 2.71 1qscA1 LYS 357 HE3 -0.15 0.02 -0.10 -0.04 2.99 2.72 1qscA1 ILE 358 H -0.52 0.67 0.29 -0.55 8.25 8.14 1qscA1 ILE 358 HA -0.27 0.17 0.93 -0.75 4.18 4.25 1qscA1 ILE 358 HB -0.37 -0.08 0.14 -0.04 1.89 1.54 1qscA1 ILE 358 HG12 -1.30 0.08 -0.19 -0.04 1.49 0.04 1qscA1 ILE 358 HG13 -1.26 -0.02 -0.36 -0.04 1.21 -0.47 1qscA1 ILE 358 HG23 -0.16 0.01 -0.14 -0.04 0.93 0.61 1qscA1 ILE 358 HD13 -1.23 -0.01 -0.15 -0.04 0.88 -0.55 1qscA1 SER 359 H -0.09 0.20 0.11 -0.55 8.46 8.14 1qscA1 SER 359 HA -0.09 0.19 0.88 -0.75 4.49 4.72 1qscA1 SER 359 HB2 -0.02 0.03 0.06 -0.04 3.95 3.98 1qscA1 SER 359 HB3 -0.02 -0.06 0.16 -0.04 3.93 3.96 1qscA1 ASP 360 H -0.00 0.27 0.29 -0.55 8.40 8.41 1qscA1 ASP 360 HA 0.02 -0.03 0.40 -0.75 4.63 4.27 1qscA1 ASP 360 HB2 0.00 0.01 -0.07 -0.04 2.71 2.61 1qscA1 ASP 360 HB3 -0.00 0.22 0.06 -0.04 2.70 2.94 1qscA1 PHE 361 H 0.13 0.54 -0.14 -0.55 8.34 8.32 1qscA1 PHE 361 HA -0.09 0.13 0.17 -0.75 4.62 4.08 1qscA1 PHE 361 HB2 -0.10 0.14 -0.25 -0.04 3.15 2.90 1qscA1 PHE 361 HB3 -0.05 -0.17 -0.12 -0.04 3.06 2.67 1qscA1 PHE 361 HD2 -0.08 -0.02 -0.15 -0.04 7.28 6.99 1qscA1 PHE 361 HE2 -0.04 0.06 -0.10 -0.04 7.38 7.25 1qscA1 PHE 361 HZ -0.02 0.09 -0.09 -0.04 7.32 7.26 1qscA1 ALA 362 H 0.11 0.09 -0.10 -0.55 8.40 7.95 1qscA1 ALA 362 HA -0.16 0.11 0.32 -0.75 4.34 3.86 1qscA1 ALA 362 HB3 0.01 0.01 0.04 -0.04 1.41 1.43 1qscA1 ARG 363 H -0.05 0.11 -0.27 -0.55 8.46 7.70 1qscA1 ARG 363 HA -0.06 0.04 0.43 -0.75 4.34 3.99 1qscA1 ARG 363 HB2 -0.04 0.15 0.12 -0.04 1.90 2.09 1qscA1 ARG 363 HB3 -0.03 0.01 -0.01 -0.04 1.80 1.73 1qscA1 ARG 363 HG2 -0.02 0.00 0.02 -0.04 1.67 1.63 1qscA1 ARG 363 HG3 -0.02 -0.09 0.03 -0.04 1.67 1.55 1qscA1 ARG 363 HD2 -0.01 0.05 0.04 -0.04 3.22 3.25 1qscA1 ARG 363 HD3 -0.01 0.02 0.01 -0.04 3.22 3.20 1qscA1 LYS 364 H -0.10 0.52 -0.03 -0.55 8.42 8.26 1qscA1 LYS 364 HA -0.08 0.01 0.39 -0.75 4.32 3.88 1qscA1 LYS 364 HB2 -0.14 0.07 0.10 -0.04 1.87 1.85 1qscA1 LYS 364 HB3 -0.10 -0.03 -0.05 -0.04 1.79 1.57 1qscA1 LYS 364 HG2 -0.03 -0.06 0.01 -0.04 1.46 1.34 1qscA1 LYS 364 HG3 -0.04 0.14 0.08 -0.04 1.46 1.60 1qscA1 LYS 364 HD2 -0.03 0.09 -0.14 -0.04 1.69 1.57 1qscA1 LYS 364 HD3 -0.04 -0.06 -0.07 -0.04 1.68 1.48 1qscA1 LYS 364 HE2 0.03 -0.03 -0.01 -0.04 2.99 2.93 1qscA1 LYS 364 HE3 0.02 -0.05 -0.01 -0.04 2.99 2.90 1qscA1 ARG 365 H -0.40 0.86 -0.12 -0.55 8.46 8.25 1qscA1 ARG 365 HA -0.28 -0.00 0.35 -0.75 4.34 3.65 1qscA1 ARG 365 HB2 -1.08 -0.03 0.00 -0.04 1.90 0.75 1qscA1 ARG 365 HB3 -0.46 0.10 0.11 -0.04 1.80 1.51 1qscA1 ARG 365 HG2 -0.22 -0.03 -0.07 -0.04 1.67 1.31 1qscA1 ARG 365 HG3 -0.17 -0.05 -0.31 -0.04 1.67 1.10 1qscA1 ARG 365 HD2 -0.15 -0.03 -0.01 -0.04 3.22 2.99 1qscA1 ARG 365 HD3 -0.24 -0.01 -0.01 -0.04 3.22 2.93 1qscA1 GLN 366 H -0.15 0.47 -0.22 -0.55 8.47 8.02 1qscA1 GLN 366 HA -0.07 0.01 0.47 -0.75 4.36 4.01 1qscA1 GLN 366 HB2 -0.07 0.06 0.15 -0.04 2.15 2.25 1qscA1 GLN 366 HB3 -0.06 0.12 0.21 -0.04 2.02 2.24 1qscA1 GLN 366 HG2 -0.03 -0.03 0.00 -0.04 2.40 2.30 1qscA1 GLN 366 HG3 -0.03 -0.02 -0.13 -0.04 2.39 2.16 1qscA1 GLN 366 HE21 -0.02 0.03 -0.01 -0.04 6.97 6.93 1qscA1 GLN 366 HE22 -0.02 -0.01 -0.02 -0.04 7.69 7.60 1qscA1 GLU 367 H -0.07 0.71 -0.01 -0.55 8.60 8.68 1qscA1 GLU 367 HA -0.03 -0.05 0.35 -0.75 4.29 3.81 1qscA1 GLU 367 HB2 -0.05 0.20 0.11 -0.04 2.09 2.31 1qscA1 GLU 367 HB3 -0.03 -0.12 0.06 -0.04 1.99 1.86 1qscA1 GLU 367 HG2 -0.04 0.21 0.04 -0.04 2.34 2.50 1qscA1 GLU 367 HG3 -0.03 -0.02 -0.03 -0.04 2.34 2.23 1qscA1 ALA 368 H -0.07 0.33 -0.69 -0.55 8.40 7.42 1qscA1 ALA 368 HA -0.02 0.10 0.39 -0.75 4.34 4.06 1qscA1 ALA 368 HB3 -0.03 0.04 0.05 -0.04 1.41 1.43 1qscA1 VAL 369 H -0.04 0.45 0.06 -0.55 8.24 8.16 1qscA1 VAL 369 HA -0.00 0.06 0.48 -0.75 4.13 3.92 1qscA1 VAL 369 HB -0.03 0.02 0.23 -0.04 2.12 2.30 1qscA1 VAL 369 HG13 -0.01 -0.02 -0.10 -0.04 0.97 0.80 1qscA1 VAL 369 HG23 -0.03 0.04 0.05 -0.04 0.95 0.97 1qscA1 ALA 370 H -0.02 0.74 -0.04 -0.55 8.40 8.53 1qscA1 ALA 370 HA -0.01 0.02 0.36 -0.75 4.34 3.97 1qscA1 ALA 370 HB3 -0.02 -0.03 0.04 -0.04 1.41 1.36 1qscA1 GLY 371 H -0.01 0.19 -0.96 -0.55 8.43 7.11 1qscA1 GLY 371 HA2 0.01 0.09 0.20 -0.51 4.01 3.80 1qscA1 GLY 371 HA3 0.00 0.07 0.45 -0.51 4.01 4.02 1qscA1 ARG 372 H -0.01 0.12 -0.26 -0.55 8.46 7.76 1qscA1 ARG 372 HA -0.01 0.07 0.56 -0.75 4.34 4.21 1qscA1 ARG 372 HB2 -0.01 -0.01 0.12 -0.04 1.90 1.95 1qscA1 ARG 372 HB3 -0.01 -0.03 -0.01 -0.04 1.80 1.71 1qscA1 ARG 372 HG2 -0.01 -0.01 -0.00 -0.04 1.67 1.60 1qscA1 ARG 372 HG3 -0.01 0.06 -0.11 -0.04 1.67 1.57 1qscA1 ARG 372 HD2 -0.01 -0.02 -0.01 -0.04 3.22 3.14 1qscA1 ARG 372 HD3 -0.01 -0.03 -0.02 -0.04 3.22 3.12 1qscA1 ILE 373 H -0.02 0.58 -0.08 -0.55 8.25 8.18 1qscA1 ILE 373 HA -0.03 0.19 0.83 -0.75 4.18 4.42 1qscA1 ILE 373 HB -0.03 -0.05 0.03 -0.04 1.89 1.79 1qscA1 ILE 373 HG12 -0.01 0.12 -0.15 -0.04 1.49 1.40 1qscA1 ILE 373 HG13 -0.02 -0.12 -0.30 -0.04 1.21 0.73 1qscA1 ILE 373 HG23 -0.04 -0.00 -0.08 -0.04 0.93 0.77 1qscA1 ILE 373 HD13 -0.01 -0.01 -0.04 -0.04 0.88 0.77 1qscA1 PRO 374 HA 0.01 0.06 0.47 -0.51 4.44 4.47 1qscA1 PRO 374 HB2 -0.02 -0.03 0.01 -0.04 2.28 2.20 1qscA1 PRO 374 HB3 0.11 0.02 0.06 -0.04 2.02 2.17 1qscA1 PRO 374 HG2 0.02 0.00 0.01 -0.04 2.03 2.02 1qscA1 PRO 374 HG3 0.02 0.10 -0.05 -0.04 2.03 2.06 1qscA1 PRO 374 HD2 -0.04 0.05 0.09 -0.04 3.68 3.74 1qscA1 PRO 374 HD3 -0.02 0.31 -0.52 -0.04 3.65 3.38 1qscA1 ALA 375 H -0.21 0.16 -0.10 -0.55 8.40 7.71 1qscA1 ALA 375 HA -0.37 0.28 1.09 -0.75 4.34 4.59 1qscA1 ALA 375 HB3 -1.17 -0.03 -0.15 -0.04 1.41 0.02 1qscA1 ILE 376 H -0.17 0.54 0.32 -0.55 8.25 8.39 1qscA1 ILE 376 HA -0.06 0.18 0.95 -0.75 4.18 4.50 1qscA1 ILE 376 HB 0.31 -0.08 -0.04 -0.04 1.89 2.05 1qscA1 ILE 376 HG12 0.01 0.09 -0.22 -0.04 1.49 1.33 1qscA1 ILE 376 HG13 -0.03 -0.07 -0.36 -0.04 1.21 0.72 1qscA1 ILE 376 HG23 0.28 0.07 -0.04 -0.04 0.93 1.20 1qscA1 ILE 376 HD13 -0.00 -0.01 -0.11 -0.04 0.88 0.72 1qscA1 PHE 377 H 0.14 0.16 0.15 -0.55 8.34 8.23 1qscA1 PHE 377 HA -0.10 0.25 0.97 -0.75 4.62 4.99 1qscA1 PHE 377 HB2 -0.07 -0.08 0.08 -0.04 3.15 3.05 1qscA1 PHE 377 HB3 -0.16 0.19 0.00 -0.04 3.06 3.06 1qscA1 PHE 377 HD2 -0.09 0.07 -0.08 -0.04 7.28 7.13 1qscA1 PHE 377 HE2 -0.09 -0.01 -0.13 -0.04 7.38 7.11 1qscA1 PHE 377 HZ -0.09 -0.04 -0.11 -0.04 7.32 7.05 1qscA1 SER 378 H -0.47 0.55 0.27 -0.55 8.46 8.27 1qscA1 SER 378 HA -0.90 0.09 0.63 -0.75 4.49 3.55 1qscA1 SER 378 HB2 -1.83 0.01 0.10 -0.04 3.95 2.18 1qscA1 SER 378 HB3 -2.79 -0.09 0.02 -0.04 3.93 1.03 1qscA1 PRO 379 HA -0.10 0.03 0.48 -0.51 4.44 4.34 1qscA1 PRO 379 HB2 0.15 0.06 0.01 -0.04 2.28 2.46 1qscA1 PRO 379 HB3 0.05 0.06 0.16 -0.04 2.02 2.25 1qscA1 PRO 379 HG2 0.17 0.06 0.10 -0.04 2.03 2.32 1qscA1 PRO 379 HG3 0.07 0.03 0.04 -0.04 2.03 2.13 1qscA1 PRO 379 HD2 -0.02 0.06 0.20 -0.04 3.68 3.88 1qscA1 PRO 379 HD3 -0.09 0.10 0.20 -0.04 3.65 3.82 1qscA1 ALA 380 H -0.15 0.04 0.19 -0.55 8.40 7.93 1qscA1 ALA 380 HA -0.44 0.17 0.59 -0.75 4.34 3.91 1qscA1 ALA 380 HB3 -0.34 -0.00 0.12 -0.04 1.41 1.15 1qscA1 PHE 381 H -0.85 0.35 0.32 -0.55 8.34 7.61 1qscA1 PHE 381 HA -0.27 0.06 0.72 -0.75 4.62 4.37 1qscA1 PHE 381 HB2 -0.12 -0.10 0.12 -0.04 3.15 3.00 1qscA1 PHE 381 HB3 -0.58 0.14 -0.10 -0.04 3.06 2.48 1qscA1 PHE 381 HD2 -0.68 0.06 -0.27 -0.04 7.28 6.35 1qscA1 PHE 381 HE2 -0.11 -0.03 -0.23 -0.04 7.38 6.98 1qscA1 PHE 381 HZ 0.20 -0.03 -0.19 -0.04 7.32 7.25 1qscA1 TYR 382 H 0.15 0.53 0.28 -0.55 8.29 8.70 1qscA1 TYR 382 HA -0.07 0.39 1.11 -0.75 4.56 5.23 1qscA1 TYR 382 HB2 -0.12 -0.05 0.03 -0.04 3.06 2.87 1qscA1 TYR 382 HB3 0.04 -0.06 0.07 -0.04 2.98 2.99 1qscA1 TYR 382 HD2 -0.31 0.10 -0.18 -0.04 7.15 6.72 1qscA1 TYR 382 HE2 -0.09 -0.00 -0.10 -0.04 6.85 6.62 1qscA1 THR 383 H 0.26 0.31 0.20 -0.55 8.28 8.49 1qscA1 THR 383 HA 0.22 0.08 0.47 -0.75 4.39 4.41 1qscA1 THR 383 HB 0.20 0.03 0.04 -0.04 4.32 4.55 1qscA1 THR 383 HG23 0.32 0.04 -0.03 -0.04 1.22 1.51 1qscA1 SER 384 H 0.24 0.24 0.02 -0.55 8.46 8.41 1qscA1 SER 384 HA 0.14 0.44 0.55 -0.75 4.49 4.87 1qscA1 SER 384 HB2 0.06 -0.06 0.14 -0.04 3.95 4.05 1qscA1 SER 384 HB3 0.09 0.20 -0.07 -0.04 3.93 4.10 1qscA1 ARG 385 H -0.03 0.18 0.15 -0.55 8.46 8.20 1qscA1 ARG 385 HA -0.21 0.11 0.35 -0.75 4.34 3.83 1qscA1 ARG 385 HB2 -0.31 0.00 0.15 -0.04 1.90 1.70 1qscA1 ARG 385 HB3 -0.51 -0.02 0.06 -0.04 1.80 1.29 1qscA1 ARG 385 HG2 -0.56 -0.02 -0.00 -0.04 1.67 1.05 1qscA1 ARG 385 HG3 -1.17 0.03 -0.06 -0.04 1.67 0.44 1qscA1 ARG 385 HD2 -1.29 0.03 0.05 -0.04 3.22 1.98 1qscA1 ARG 385 HD3 -0.70 -0.02 0.01 -0.04 3.22 2.47 1qscA1 TYR 386 H -0.01 0.01 -0.32 -0.55 8.29 7.43 1qscA1 TYR 386 HA 0.01 0.26 0.84 -0.75 4.56 4.91 1qscA1 TYR 386 HB2 -0.02 -0.04 0.04 -0.04 3.06 3.00 1qscA1 TYR 386 HB3 -0.01 0.02 0.16 -0.04 2.98 3.11 1qscA1 TYR 386 HD2 -0.03 0.01 -0.02 -0.04 7.15 7.07 1qscA1 TYR 386 HE2 -0.05 -0.00 -0.04 -0.04 6.85 6.72 1qscA1 GLY 387 H 0.13 0.44 -0.35 -0.55 8.43 8.11 1qscA1 GLY 387 HA2 -0.07 0.18 0.58 -0.51 4.01 4.18 1qscA1 GLY 387 HA3 0.08 -0.12 0.32 -0.51 4.01 3.78 1qscA1 TYR 388 H 0.12 0.04 0.15 -0.55 8.29 8.04 1qscA1 TYR 388 HA 0.16 0.08 0.47 -0.75 4.56 4.51 1qscA1 TYR 388 HB2 0.20 -0.07 0.08 -0.04 3.06 3.24 1qscA1 TYR 388 HB3 0.16 0.17 0.07 -0.04 2.98 3.34 1qscA1 TYR 388 HD2 -0.02 -0.01 0.04 -0.04 7.15 7.12 1qscA1 TYR 388 HE2 -0.96 0.07 -0.03 -0.04 6.85 5.89 1qscA1 LYS 389 H 0.16 0.16 0.14 -0.55 8.42 8.33 1qscA1 LYS 389 HA -0.67 0.25 0.67 -0.75 4.32 3.82 1qscA1 LYS 389 HB2 0.07 -0.10 0.03 -0.04 1.87 1.82 1qscA1 LYS 389 HB3 -0.09 0.10 0.01 -0.04 1.79 1.77 1qscA1 LYS 389 HG2 -0.48 0.05 0.05 -0.04 1.46 1.05 1qscA1 LYS 389 HG3 -0.79 -0.05 0.01 -0.04 1.46 0.58 1qscA1 LYS 389 HD2 0.06 -0.10 0.06 -0.04 1.69 1.67 1qscA1 LYS 389 HD3 -0.10 0.26 -0.03 -0.04 1.68 1.76 1qscA1 LYS 389 HE2 -0.19 0.01 0.00 -0.04 2.99 2.77 1qscA1 LYS 389 HE3 -0.02 -0.08 0.01 -0.04 2.99 2.86 1qscA1 CYS 391 HA -0.41 -0.02 0.19 -0.75 4.58 3.58 1qscA1 CYS 391 HB2 -0.32 0.17 -0.11 -0.04 2.97 2.66 1qscA1 CYS 391 HB3 -0.39 -0.10 -0.07 -0.04 2.97 2.36 1qscA1 LEU 392 H -0.26 0.11 0.13 -0.55 8.37 7.80 1qscA1 LEU 392 HA 0.08 0.26 1.02 -0.75 4.35 4.95 1qscA1 LEU 392 HB2 -0.11 -0.09 -0.02 -0.04 1.64 1.38 1qscA1 LEU 392 HB3 0.25 0.03 0.05 -0.04 1.64 1.93 1qscA1 LEU 392 HG 0.26 -0.01 -0.18 -0.04 1.64 1.67 1qscA1 LEU 392 HD13 0.40 -0.02 -0.18 -0.04 0.93 1.09 1qscA1 LEU 392 HD23 0.39 0.05 -0.16 -0.04 0.89 1.13 1qscA1 ARG 393 H 0.22 0.56 0.20 -0.55 8.46 8.89 1qscA1 ARG 393 HA 0.01 0.36 0.95 -0.75 4.34 4.90 1qscA1 ARG 393 HB2 0.07 0.07 -0.22 -0.04 1.90 1.78 1qscA1 ARG 393 HB3 0.17 -0.13 -0.08 -0.04 1.80 1.72 1qscA1 ARG 393 HG2 -0.37 -0.01 -0.26 -0.04 1.67 0.99 1qscA1 ARG 393 HG3 -0.95 0.07 -0.23 -0.04 1.67 0.52 1qscA1 ARG 393 HD2 -0.29 0.04 -0.16 -0.04 3.22 2.77 1qscA1 ARG 393 HD3 -0.18 -0.08 -0.19 -0.04 3.22 2.73 1qscA1 ILE 394 H 0.19 0.64 0.30 -0.55 8.25 8.83 1qscA1 ILE 394 HA 0.31 0.26 1.10 -0.75 4.18 5.10 1qscA1 ILE 394 HB 0.41 -0.01 -0.13 -0.04 1.89 2.12 1qscA1 ILE 394 HG12 0.11 -0.07 -0.23 -0.04 1.49 1.26 1qscA1 ILE 394 HG13 0.13 0.15 0.02 -0.04 1.21 1.46 1qscA1 ILE 394 HG23 0.08 0.01 -0.11 -0.04 0.93 0.87 1qscA1 ILE 394 HD13 -0.02 -0.01 -0.15 -0.04 0.88 0.66 1qscA1 TYR 395 H 0.35 0.70 0.22 -0.55 8.29 9.01 1qscA1 TYR 395 HA 0.04 0.45 0.98 -0.75 4.56 5.28 1qscA1 TYR 395 HB2 0.15 -0.18 0.10 -0.04 3.06 3.08 1qscA1 TYR 395 HB3 0.08 0.15 -0.09 -0.04 2.98 3.08 1qscA1 TYR 395 HD2 0.19 0.08 -0.30 -0.04 7.15 7.08 1qscA1 TYR 395 HE2 -0.10 -0.00 -0.22 -0.04 6.85 6.49 1qscA1 LEU 396 H 0.04 0.31 0.03 -0.55 8.37 8.20 1qscA1 LEU 396 HA 0.09 0.03 0.37 -0.75 4.35 4.07 1qscA1 LEU 396 HB2 -0.06 0.10 0.02 -0.04 1.64 1.67 1qscA1 LEU 396 HB3 -0.10 -0.00 0.06 -0.04 1.64 1.56 1qscA1 LEU 396 HG -0.02 -0.00 -0.10 -0.04 1.64 1.47 1qscA1 LEU 396 HD13 -0.21 0.02 -0.26 -0.04 0.93 0.45 1qscA1 LEU 396 HD23 0.14 -0.01 -0.09 -0.04 0.89 0.90 1qscA1 ASN 397 H 0.11 0.09 -0.53 -0.55 8.53 7.65 1qscA1 ASN 397 HA 0.05 0.24 0.85 -0.75 4.76 5.14 1qscA1 ASN 397 HB2 0.01 -0.04 -0.23 -0.04 2.88 2.59 1qscA1 ASN 397 HB3 0.05 0.09 -0.06 -0.04 2.79 2.83 1qscA1 ASN 397 HD21 0.02 -0.03 0.13 -0.04 7.03 7.11 1qscA1 ASN 397 HD22 0.03 0.12 0.07 -0.04 7.74 7.92 1qscA1 GLY 398 H 0.15 0.36 -0.00 -0.55 8.43 8.39 1qscA1 GLY 398 HA2 0.10 -0.09 0.26 -0.51 4.01 3.77 1qscA1 GLY 398 HA3 0.09 0.21 0.20 -0.51 4.01 4.00 1qscA1 ASP 399 H -0.02 0.26 0.02 -0.55 8.40 8.11 1qscA1 ASP 399 HA -0.13 0.21 0.70 -0.75 4.63 4.66 1qscA1 ASP 399 HB2 -1.39 0.13 -0.17 -0.04 2.71 1.23 1qscA1 ASP 399 HB3 -0.33 -0.05 -0.09 -0.04 2.70 2.19 1qscA1 GLY 400 H -0.08 0.21 0.12 -0.55 8.43 8.13 1qscA1 GLY 400 HA2 -0.03 0.10 0.35 -0.51 4.01 3.92 1qscA1 GLY 400 HA3 -0.03 0.02 0.42 -0.51 4.01 3.91 1qscA1 THR 401 H -0.02 0.14 0.20 -0.55 8.28 8.06 1qscA1 THR 401 HA -0.02 0.09 0.36 -0.75 4.39 4.06 1qscA1 THR 401 HB -0.04 0.04 0.11 -0.04 4.32 4.39 1qscA1 THR 401 HG23 -0.01 -0.00 0.08 -0.04 1.22 1.24 1qscA1 GLY 402 H -0.03 0.41 -0.66 -0.55 8.43 7.61 1qscA1 GLY 402 HA2 -0.05 0.17 0.77 -0.51 4.01 4.39 1qscA1 GLY 402 HA3 -0.05 0.24 0.22 -0.51 4.01 3.91 1qscA1 ARG 403 H 0.00 0.57 -0.42 -0.55 8.46 8.06 1qscA1 ARG 403 HA 0.03 0.08 0.09 -0.75 4.34 3.79 1qscA1 ARG 403 HB2 -0.00 -0.13 -0.01 -0.04 1.90 1.71 1qscA1 ARG 403 HB3 0.01 0.01 0.05 -0.04 1.80 1.83 1qscA1 ARG 403 HG2 0.02 -0.06 -0.07 -0.04 1.67 1.52 1qscA1 ARG 403 HG3 0.03 0.11 -0.23 -0.04 1.67 1.54 1qscA1 ARG 403 HD2 0.03 0.19 -0.02 -0.04 3.22 3.38 1qscA1 ARG 403 HD3 0.01 -0.15 0.02 -0.04 3.22 3.06 1qscA1 GLY 404 H 0.05 0.81 0.35 -0.55 8.43 9.10 1qscA1 GLY 404 HA2 0.04 0.06 0.43 -0.51 4.01 4.02 1qscA1 GLY 404 HA3 0.03 0.00 0.41 -0.51 4.01 3.95 1qscA1 THR 405 H 0.11 0.33 -0.68 -0.55 8.28 7.48 1qscA1 THR 405 HA 0.02 0.18 0.99 -0.75 4.39 4.82 1qscA1 THR 405 HB 0.07 -0.11 0.03 -0.04 4.32 4.27 1qscA1 THR 405 HG23 0.06 0.03 -0.13 -0.04 1.22 1.15 1qscA1 HIS 406 H 0.20 0.54 0.09 -0.55 8.41 8.69 1qscA1 HIS 406 HA 0.02 0.04 1.06 -0.75 4.63 5.00 1qscA1 HIS 406 HB2 0.02 0.08 0.02 -0.04 3.26 3.34 1qscA1 HIS 406 HB3 0.03 -0.00 -0.07 -0.04 3.20 3.11 1qscA1 HIS 406 HD2 -0.01 0.04 -0.45 -0.04 6.97 6.50 1qscA1 HIS 406 HE1 -0.00 -0.00 -0.08 -0.04 7.75 7.63 1qscA1 LEU 407 H 0.16 0.65 0.22 -0.55 8.37 8.85 1qscA1 LEU 407 HA 0.13 0.17 0.67 -0.75 4.35 4.57 1qscA1 LEU 407 HB2 0.11 0.07 -0.01 -0.04 1.64 1.77 1qscA1 LEU 407 HB3 0.17 -0.08 0.12 -0.04 1.64 1.81 1qscA1 LEU 407 HG 0.15 -0.03 -0.31 -0.04 1.64 1.42 1qscA1 LEU 407 HD13 0.13 0.04 -0.06 -0.04 0.93 1.00 1qscA1 LEU 407 HD23 0.15 -0.01 -0.13 -0.04 0.89 0.86 1qscA1 SER 408 H 0.16 0.44 0.24 -0.55 8.46 8.76 1qscA1 SER 408 HA -0.03 0.20 0.96 -0.75 4.49 4.86 1qscA1 SER 408 HB2 0.14 -0.04 0.08 -0.04 3.95 4.09 1qscA1 SER 408 HB3 -0.16 0.00 -0.08 -0.04 3.93 3.65 1qscA1 LEU 409 H -0.32 0.54 0.21 -0.55 8.37 8.26 1qscA1 LEU 409 HA 0.03 0.22 1.00 -0.75 4.35 4.85 1qscA1 LEU 409 HB2 -0.29 -0.00 -0.19 -0.04 1.64 1.12 1qscA1 LEU 409 HB3 -0.67 -0.03 0.06 -0.04 1.64 0.96 1qscA1 LEU 409 HG -0.11 0.02 -0.28 -0.04 1.64 1.23 1qscA1 LEU 409 HD13 0.19 0.02 -0.08 -0.04 0.93 1.02 1qscA1 LEU 409 HD23 -0.50 -0.00 -0.09 -0.04 0.89 0.25 1qscA1 PHE 410 H 0.29 0.81 0.29 -0.55 8.34 9.17 1qscA1 PHE 410 HA 0.15 0.07 0.86 -0.75 4.62 4.94 1qscA1 PHE 410 HB2 0.13 0.05 -0.13 -0.04 3.15 3.16 1qscA1 PHE 410 HB3 0.09 0.00 -0.22 -0.04 3.06 2.88 1qscA1 PHE 410 HD2 0.14 0.03 -0.40 -0.04 7.28 7.01 1qscA1 PHE 410 HE2 -0.20 -0.01 -0.29 -0.04 7.38 6.84 1qscA1 PHE 410 HZ -0.20 -0.04 -0.23 -0.04 7.32 6.80 1qscA1 PHE 411 H 0.46 0.69 0.28 -0.55 8.34 9.21 1qscA1 PHE 411 HA 0.17 0.18 0.83 -0.75 4.62 5.04 1qscA1 PHE 411 HB2 0.39 -0.09 -0.00 -0.04 3.15 3.40 1qscA1 PHE 411 HB3 0.45 0.08 0.16 -0.04 3.06 3.71 1qscA1 PHE 411 HD2 0.26 -0.05 -0.14 -0.04 7.28 7.30 1qscA1 PHE 411 HE2 -0.33 -0.04 -0.18 -0.04 7.38 6.79 1qscA1 PHE 411 HZ -0.44 -0.06 -0.18 -0.04 7.32 6.60 1qscA1 VAL 412 H -0.73 0.74 0.30 -0.55 8.24 7.99 1qscA1 VAL 412 HA -0.32 0.10 0.98 -0.75 4.13 4.14 1qscA1 VAL 412 HB -0.30 0.12 -0.05 -0.04 2.12 1.85 1qscA1 VAL 412 HG13 -0.21 0.03 -0.23 -0.04 0.97 0.51 1qscA1 VAL 412 HG23 0.06 -0.07 -0.43 -0.04 0.95 0.47 1qscA1 VAL 413 H -0.36 0.22 0.06 -0.55 8.24 7.61 1qscA1 VAL 413 HA -0.45 0.19 0.69 -0.75 4.13 3.80 1qscA1 VAL 413 HB -0.14 0.12 0.18 -0.04 2.12 2.25 1qscA1 VAL 413 HG13 0.21 -0.01 0.05 -0.04 0.97 1.19 1qscA1 VAL 413 HG23 -0.21 -0.05 0.00 -0.04 0.95 0.65 1qscA1 LYS 415 HA -0.04 -0.15 0.23 -0.75 4.32 3.60 1qscA1 LYS 415 HB2 -0.09 0.33 0.09 -0.04 1.87 2.16 1qscA1 LYS 415 HB3 -0.07 -0.12 0.09 -0.04 1.79 1.65 1qscA1 LYS 415 HG2 -0.02 -0.05 -0.26 -0.04 1.46 1.09 1qscA1 LYS 415 HG3 -0.06 0.00 -0.11 -0.04 1.46 1.25 1qscA1 LYS 415 HD2 -0.08 0.12 -0.45 -0.04 1.69 1.24 1qscA1 LYS 415 HD3 -0.05 -0.12 -0.21 -0.04 1.68 1.26 1qscA1 LYS 415 HE2 -0.04 -0.08 -0.10 -0.04 2.99 2.73 1qscA1 LYS 415 HE3 -0.07 0.08 -0.12 -0.04 2.99 2.84 1qscA1 GLY 416 H 0.12 0.03 0.14 -0.55 8.43 8.17 1qscA1 GLY 416 HA2 0.10 0.25 0.80 -0.51 4.01 4.65 1qscA1 GLY 416 HA3 0.17 -0.06 0.35 -0.51 4.01 3.96 1qscA1 PRO 417 HA 0.06 0.12 0.47 -0.51 4.44 4.58 1qscA1 PRO 417 HB2 0.11 0.01 0.02 -0.04 2.28 2.38 1qscA1 PRO 417 HB3 0.07 0.01 0.10 -0.04 2.02 2.15 1qscA1 PRO 417 HG2 0.12 0.06 0.08 -0.04 2.03 2.24 1qscA1 PRO 417 HG3 0.09 0.08 0.07 -0.04 2.03 2.23 1qscA1 PRO 417 HD2 0.20 0.11 0.18 -0.04 3.68 4.12 1qscA1 PRO 417 HD3 0.18 0.22 0.26 -0.04 3.65 4.27 1qscA1 ASN 418 H 0.13 0.19 -0.19 -0.55 8.53 8.12 1qscA1 ASN 418 HA 0.06 0.18 0.79 -0.75 4.76 5.03 1qscA1 ASN 418 HB2 0.10 0.19 -0.02 -0.04 2.88 3.11 1qscA1 ASN 418 HB3 0.04 -0.04 0.14 -0.04 2.79 2.89 1qscA1 ASN 418 HD21 0.36 0.02 0.02 -0.04 7.03 7.38 1qscA1 ASN 418 HD22 0.21 0.11 -0.04 -0.04 7.74 7.98 1qscA1 ASP 419 H 0.15 0.37 -0.45 -0.55 8.40 7.92 1qscA1 ASP 419 HA 0.43 0.04 0.28 -0.75 4.63 4.63 1qscA1 ASP 419 HB2 0.12 0.07 0.05 -0.04 2.71 2.92 1qscA1 ASP 419 HB3 0.23 0.04 -0.03 -0.04 2.70 2.90 1qscA1 ALA 420 H 0.12 0.13 -0.30 -0.55 8.40 7.80 1qscA1 ALA 420 HA 0.16 0.08 0.32 -0.75 4.34 4.15 1qscA1 ALA 420 HB3 0.05 -0.00 0.03 -0.04 1.41 1.45 1qscA1 LEU 421 H 0.09 0.50 -0.46 -0.55 8.37 7.94 1qscA1 LEU 421 HA 0.03 0.10 0.72 -0.75 4.35 4.44 1qscA1 LEU 421 HB2 0.00 0.16 0.06 -0.04 1.64 1.82 1qscA1 LEU 421 HB3 -0.01 -0.08 0.12 -0.04 1.64 1.63 1qscA1 LEU 421 HG 0.01 -0.05 -0.04 -0.04 1.64 1.52 1qscA1 LEU 421 HD13 -0.05 -0.01 0.01 -0.04 0.93 0.84 1qscA1 LEU 421 HD23 -0.00 0.00 -0.08 -0.04 0.89 0.76 1qscA1 LEU 422 H 0.11 0.49 -0.17 -0.55 8.37 8.26 1qscA1 LEU 422 HA -0.19 0.08 0.78 -0.75 4.35 4.26 1qscA1 LEU 422 HB2 -0.31 0.09 -0.00 -0.04 1.64 1.38 1qscA1 LEU 422 HB3 -0.87 -0.05 0.04 -0.04 1.64 0.72 1qscA1 LEU 422 HG -0.09 0.17 -0.17 -0.04 1.64 1.51 1qscA1 LEU 422 HD13 -0.58 -0.00 -0.33 -0.04 0.93 -0.02 1qscA1 LEU 422 HD23 -0.33 0.04 -0.10 -0.04 0.89 0.46 1qscA1 ARG 423 H -0.26 0.06 0.12 -0.55 8.46 7.84 1qscA1 ARG 423 HA -0.03 0.11 0.68 -0.75 4.34 4.35 1qscA1 ARG 423 HB2 -0.03 0.05 0.01 -0.04 1.90 1.89 1qscA1 ARG 423 HB3 -0.05 -0.02 0.06 -0.04 1.80 1.76 1qscA1 ARG 423 HG2 -0.07 -0.08 0.13 -0.04 1.67 1.61 1qscA1 ARG 423 HG3 -0.06 0.05 -0.07 -0.04 1.67 1.54 1qscA1 ARG 423 HD2 -0.07 -0.02 0.06 -0.04 3.22 3.15 1qscA1 ARG 423 HD3 -0.04 -0.01 -0.01 -0.04 3.22 3.12 1qscA1 TRP 424 H 0.20 0.19 0.18 -0.55 7.97 7.99 1qscA1 TRP 424 HA 0.18 0.15 0.64 -0.75 4.62 4.83 1qscA1 TRP 424 HB2 0.09 -0.02 0.04 -0.04 3.23 3.30 1qscA1 TRP 424 HB3 0.12 -0.07 0.05 -0.04 3.23 3.29 1qscA1 TRP 424 HD1 0.08 0.07 -0.12 -0.04 7.22 7.21 1qscA1 TRP 424 HE1 0.08 0.33 -0.04 -0.04 10.20 10.53 1qscA1 TRP 424 HE3 0.22 -0.02 -0.12 -0.04 7.59 7.63 1qscA1 TRP 424 HZ2 0.17 -0.12 0.00 -0.04 7.44 7.45 1qscA1 TRP 424 HZ3 0.22 0.06 -0.10 -0.04 7.13 7.27 1qscA1 TRP 424 HH2 0.29 -0.01 0.01 -0.04 7.19 7.44 1qscA1 PRO 425 HA 0.70 0.04 0.42 -0.51 4.44 5.08 1qscA1 PRO 425 HB2 0.33 0.12 -0.05 -0.04 2.28 2.65 1qscA1 PRO 425 HB3 0.28 -0.07 0.03 -0.04 2.02 2.22 1qscA1 PRO 425 HG2 0.13 -0.04 -0.07 -0.04 2.03 2.01 1qscA1 PRO 425 HG3 0.15 0.17 0.11 -0.04 2.03 2.42 1qscA1 PRO 425 HD2 0.12 0.06 0.34 -0.04 3.68 4.16 1qscA1 PRO 425 HD3 0.17 0.03 0.18 -0.04 3.65 4.00 1qscA1 PHE 426 H 0.69 0.69 0.26 -0.55 8.34 9.43 1qscA1 PHE 426 HA -0.36 0.02 0.46 -0.75 4.62 3.98 1qscA1 PHE 426 HB2 0.20 0.06 0.14 -0.04 3.15 3.51 1qscA1 PHE 426 HB3 0.42 -0.01 0.18 -0.04 3.06 3.61 1qscA1 PHE 426 HD2 -0.67 -0.01 -0.10 -0.04 7.28 6.46 1qscA1 PHE 426 HE2 -0.26 0.07 -0.05 -0.04 7.38 7.10 1qscA1 PHE 426 HZ -0.08 0.02 -0.10 -0.04 7.32 7.11 1qscA1 ASN 427 H -0.68 0.12 0.11 -0.55 8.53 7.53 1qscA1 ASN 427 HA -0.26 0.17 0.79 -0.75 4.76 4.71 1qscA1 ASN 427 HB2 -0.11 0.15 -0.22 -0.04 2.88 2.65 1qscA1 ASN 427 HB3 -0.19 -0.01 0.10 -0.04 2.79 2.65 1qscA1 ASN 427 HD21 -0.06 -0.06 0.01 -0.04 7.03 6.87 1qscA1 ASN 427 HD22 -0.07 0.02 -0.00 -0.04 7.74 7.65 1qscA1 GLN 428 H -1.23 0.15 -0.03 -0.55 8.47 6.81 1qscA1 GLN 428 HA -0.31 0.17 0.97 -0.75 4.36 4.43 1qscA1 GLN 428 HB2 -0.52 -0.03 0.01 -0.04 2.15 1.56 1qscA1 GLN 428 HB3 -0.24 0.28 0.10 -0.04 2.02 2.12 1qscA1 GLN 428 HG2 -1.25 -0.18 -0.05 -0.04 2.40 0.88 1qscA1 GLN 428 HG3 -0.42 0.00 -0.03 -0.04 2.39 1.91 1qscA1 GLN 428 HE21 -0.12 0.24 -0.17 -0.04 6.97 6.87 1qscA1 GLN 428 HE22 -0.15 0.49 0.07 -0.04 7.69 8.05 1qscA1 LYS 429 H -0.16 0.08 0.22 -0.55 8.42 8.00 1qscA1 LYS 429 HA -0.17 0.17 0.66 -0.75 4.32 4.23 1qscA1 LYS 429 HB2 -0.10 -0.01 0.15 -0.04 1.87 1.87 1qscA1 LYS 429 HB3 -0.11 -0.11 0.17 -0.04 1.79 1.71 1qscA1 LYS 429 HG2 -0.16 0.06 -0.17 -0.04 1.46 1.14 1qscA1 LYS 429 HG3 -0.11 0.02 -0.05 -0.04 1.46 1.28 1qscA1 LYS 429 HD2 -0.06 -0.02 -0.02 -0.04 1.69 1.56 1qscA1 LYS 429 HD3 -0.07 -0.04 -0.05 -0.04 1.68 1.48 1qscA1 LYS 429 HE2 -0.03 -0.02 -0.06 -0.04 2.99 2.84 1qscA1 LYS 429 HE3 -0.06 0.02 -0.10 -0.04 2.99 2.81 1qscA1 VAL 430 H -0.54 0.56 0.42 -0.55 8.24 8.13 1qscA1 VAL 430 HA -0.30 0.27 1.17 -0.75 4.13 4.51 1qscA1 VAL 430 HB -1.66 -0.05 0.07 -0.04 2.12 0.45 1qscA1 VAL 430 HG13 -0.39 -0.01 -0.23 -0.04 0.97 0.31 1qscA1 VAL 430 HG23 -0.77 0.05 -0.18 -0.04 0.95 0.02 1qscA1 THR 431 H -0.15 0.58 0.35 -0.55 8.28 8.51 1qscA1 THR 431 HA -0.11 0.18 1.20 -0.75 4.39 4.90 1qscA1 THR 431 HB -0.04 -0.02 0.19 -0.04 4.32 4.42 1qscA1 THR 431 HG23 0.02 0.01 -0.11 -0.04 1.22 1.09 1qscA1 LEU 432 H 0.06 0.75 0.34 -0.55 8.37 8.97 1qscA1 LEU 432 HA 0.05 0.33 0.96 -0.75 4.35 4.94 1qscA1 LEU 432 HB2 -0.01 -0.01 0.07 -0.04 1.64 1.65 1qscA1 LEU 432 HB3 -0.17 0.02 0.03 -0.04 1.64 1.48 1qscA1 LEU 432 HG 0.04 -0.05 -0.29 -0.04 1.64 1.29 1qscA1 LEU 432 HD13 0.13 -0.02 -0.19 -0.04 0.93 0.80 1qscA1 LEU 432 HD23 0.15 0.03 -0.22 -0.04 0.89 0.82 1qscA1 LEU 434 HA 0.18 -0.03 0.39 -0.75 4.35 4.14 1qscA1 LEU 434 HB2 0.43 -0.03 0.03 -0.04 1.64 2.03 1qscA1 LEU 434 HB3 0.09 -0.08 0.19 -0.04 1.64 1.80 1qscA1 LEU 434 HG 0.14 0.02 -0.21 -0.04 1.64 1.54 1qscA1 LEU 434 HD13 0.06 0.03 -0.02 -0.04 0.93 0.95 1qscA1 LEU 434 HD23 -0.25 -0.02 -0.07 -0.04 0.89 0.51 1qscA1 LEU 435 H 0.14 0.52 0.30 -0.55 8.37 8.78 1qscA1 LEU 435 HA 0.09 0.05 0.65 -0.75 4.35 4.38 1qscA1 LEU 435 HB2 0.10 -0.02 0.06 -0.04 1.64 1.74 1qscA1 LEU 435 HB3 -0.05 0.01 -0.07 -0.04 1.64 1.48 1qscA1 LEU 435 HG -0.01 0.02 -0.10 -0.04 1.64 1.51 1qscA1 LEU 435 HD13 -0.11 -0.01 -0.12 -0.04 0.93 0.64 1qscA1 LEU 435 HD23 -0.46 0.01 -0.13 -0.04 0.89 0.27 1qscA1 ASP 436 H 1.06 0.13 0.10 -0.55 8.40 9.13 1qscA1 ASP 436 HA -0.32 0.16 0.47 -0.75 4.63 4.18 1qscA1 ASP 436 HB2 -0.12 0.40 -0.21 -0.04 2.71 2.74 1qscA1 ASP 436 HB3 -0.21 -0.08 -0.14 -0.04 2.70 2.22 1qscA1 GLN 437 H -0.08 1.05 0.37 -0.55 8.47 9.26 1qscA1 GLN 437 HA -0.01 0.08 0.52 -0.75 4.36 4.20 1qscA1 GLN 437 HB2 -0.01 0.07 0.03 -0.04 2.15 2.20 1qscA1 GLN 437 HB3 0.01 -0.07 0.15 -0.04 2.02 2.07 1qscA1 GLN 437 HG2 0.14 -0.07 -0.07 -0.04 2.40 2.36 1qscA1 GLN 437 HG3 0.12 0.21 0.08 -0.04 2.39 2.75 1qscA1 GLN 437 HE21 0.03 0.10 0.12 -0.04 6.97 7.18 1qscA1 GLN 437 HE22 0.06 0.54 0.12 -0.04 7.69 8.37 1qscA1 ASN 438 H -0.11 -0.01 -0.82 -0.55 8.53 7.05 1qscA1 ASN 438 HA -0.06 0.22 0.71 -0.75 4.76 4.87 1qscA1 ASN 438 HB2 -0.13 -0.08 0.01 -0.04 2.88 2.63 1qscA1 ASN 438 HB3 -0.09 0.01 0.14 -0.04 2.79 2.81 1qscA1 ASN 438 HD21 -0.04 -0.01 -0.02 -0.04 7.03 6.91 1qscA1 ASN 438 HD22 -0.05 0.04 0.09 -0.04 7.74 7.77 1qscA1 ASN 439 H -0.04 0.38 -0.18 -0.55 8.53 8.14 1qscA1 ASN 439 HA -0.08 0.09 0.27 -0.75 4.76 4.28 1qscA1 ASN 439 HB2 -0.04 -0.05 -0.29 -0.04 2.88 2.46 1qscA1 ASN 439 HB3 -0.06 0.03 0.13 -0.04 2.79 2.85 1qscA1 ASN 439 HD21 0.01 -0.01 -0.01 -0.04 7.03 6.98 1qscA1 ASN 439 HD22 -0.02 -0.02 -0.02 -0.04 7.74 7.65 1qscA1 ARG 440 H -0.19 -0.16 -0.78 -0.55 8.46 6.77 1qscA1 ARG 440 HA -0.14 0.16 0.61 -0.75 4.34 4.23 1qscA1 GLU 441 H -0.13 0.09 0.08 -0.55 8.60 8.10 1qscA1 GLU 441 HA -0.10 0.16 0.79 -0.75 4.29 4.39 1qscA1 HIS 442 H -0.02 0.19 0.14 -0.55 8.41 8.17 1qscA1 HIS 442 HA 0.20 0.09 0.74 -0.75 4.63 4.90 1qscA1 HIS 442 HB2 0.05 -0.05 0.03 -0.04 3.26 3.25 1qscA1 HIS 442 HB3 0.09 0.23 -0.13 -0.04 3.20 3.35 1qscA1 HIS 442 HD2 0.02 0.00 -0.04 -0.04 6.97 6.91 1qscA1 HIS 442 HE1 -0.02 0.15 0.04 -0.04 7.75 7.87 1qscA1 VAL 443 H 0.24 0.49 0.28 -0.55 8.24 8.70 1qscA1 VAL 443 HA -0.07 -0.01 0.63 -0.75 4.13 3.93 1qscA1 VAL 443 HB -0.16 0.08 0.23 -0.04 2.12 2.23 1qscA1 VAL 443 HG13 -0.73 -0.02 -0.07 -0.04 0.97 0.10 1qscA1 VAL 443 HG23 -0.34 -0.03 0.05 -0.04 0.95 0.60 1qscA1 ILE 444 H -0.05 0.16 0.28 -0.55 8.25 8.08 1qscA1 ILE 444 HA 0.17 0.43 1.15 -0.75 4.18 5.18 1qscA1 ILE 444 HB 0.05 -0.08 0.03 -0.04 1.89 1.85 1qscA1 ILE 444 HG12 0.11 0.12 -0.32 -0.04 1.49 1.36 1qscA1 ILE 444 HG13 0.12 0.06 -0.74 -0.04 1.21 0.61 1qscA1 ILE 444 HG23 0.07 -0.01 -0.11 -0.04 0.93 0.84 1qscA1 ILE 444 HD13 0.10 -0.04 -0.10 -0.04 0.88 0.80 1qscA1 ASP 445 H 0.23 0.65 0.31 -0.55 8.40 9.05 1qscA1 ASP 445 HA 0.10 0.04 0.60 -0.75 4.63 4.62 1qscA1 ASP 445 HB2 0.15 0.10 -0.15 -0.04 2.71 2.77 1qscA1 ASP 445 HB3 0.40 -0.05 -0.01 -0.04 2.70 3.00 1qscA1 ALA 446 H 0.10 0.22 0.25 -0.55 8.40 8.42 1qscA1 ALA 446 HA -0.08 0.28 1.07 -0.75 4.34 4.85 1qscA1 ALA 446 HB3 -0.03 -0.02 0.02 -0.04 1.41 1.34 1qscA1 PHE 447 H -0.35 0.56 0.38 -0.55 8.34 8.38 1qscA1 PHE 447 HA 0.01 0.03 0.52 -0.75 4.62 4.43 1qscA1 PHE 447 HB2 0.04 0.01 0.06 -0.04 3.15 3.21 1qscA1 PHE 447 HB3 0.05 0.13 -0.17 -0.04 3.06 3.02 1qscA1 PHE 447 HD2 0.02 -0.01 -0.59 -0.04 7.28 6.66 1qscA1 PHE 447 HE2 0.07 0.01 -0.12 -0.04 7.38 7.29 1qscA1 PHE 447 HZ 0.13 0.05 -0.07 -0.04 7.32 7.40 1qscA1 ARG 448 H 0.18 0.18 0.16 -0.55 8.46 8.44 1qscA1 ARG 448 HA 0.00 0.18 0.86 -0.75 4.34 4.64 1qscA1 ARG 448 HB2 0.03 -0.05 0.11 -0.04 1.90 1.95 1qscA1 ARG 448 HB3 -0.02 0.11 0.01 -0.04 1.80 1.86 1qscA1 ARG 448 HG2 -0.04 0.03 -0.03 -0.04 1.67 1.58 1qscA1 ARG 448 HG3 0.00 -0.08 -0.12 -0.04 1.67 1.43 1qscA1 ARG 448 HD2 -0.00 -0.03 -0.01 -0.04 3.22 3.14 1qscA1 ARG 448 HD3 -0.03 0.05 -0.01 -0.04 3.22 3.20 1qscA1 PRO 449 HA -0.37 -0.00 0.35 -0.51 4.44 3.91 1qscA1 PRO 449 HB2 -0.38 0.03 -0.07 -0.04 2.28 1.81 1qscA1 PRO 449 HB3 -1.79 0.07 -0.07 -0.04 2.02 0.19 1qscA1 PRO 449 HG2 -0.17 -0.08 -0.11 -0.04 2.03 1.63 1qscA1 PRO 449 HG3 -0.18 0.04 -0.04 -0.04 2.03 1.81 1qscA1 PRO 449 HD2 -0.15 0.03 -0.15 -0.04 3.68 3.38 1qscA1 PRO 449 HD3 -0.06 0.21 0.06 -0.04 3.65 3.82 1qscA1 ASP 450 H 0.03 0.18 0.08 -0.55 8.40 8.14 1qscA1 ASP 450 HA 0.04 0.14 0.71 -0.75 4.63 4.76 1qscA1 ASP 450 HB2 0.10 0.10 0.13 -0.04 2.71 2.99 1qscA1 ASP 450 HB3 0.21 -0.06 0.27 -0.04 2.70 3.08 1qscA1 VAL 451 H 0.02 0.27 -0.04 -0.55 8.24 7.95 1qscA1 VAL 451 HA 0.13 0.19 0.18 -0.75 4.13 3.88 1qscA1 VAL 451 HB 0.08 0.06 0.04 -0.04 2.12 2.26 1qscA1 VAL 451 HG13 -0.01 0.05 -0.05 -0.04 0.97 0.92 1qscA1 VAL 451 HG23 0.04 -0.02 -0.09 -0.04 0.95 0.84 1qscA1 THR 452 H 0.10 -0.05 -0.60 -0.55 8.28 7.17 1qscA1 THR 452 HA 0.09 0.23 0.76 -0.75 4.39 4.72 1qscA1 THR 452 HB 0.05 0.00 0.07 -0.04 4.32 4.41 1qscA1 THR 452 HG23 0.05 -0.00 -0.10 -0.04 1.22 1.13 1qscA1 SER 453 H 0.19 0.54 -0.05 -0.55 8.46 8.60 1qscA1 SER 453 HA 0.07 0.03 0.52 -0.75 4.49 4.36 1qscA1 SER 453 HB2 0.16 -0.03 0.16 -0.04 3.95 4.20 1qscA1 SER 453 HB3 0.39 0.18 0.17 -0.04 3.93 4.63 1qscA1 SER 454 H 0.00 0.13 0.20 -0.55 8.46 8.25 1qscA1 SER 454 HA 0.00 0.13 0.43 -0.75 4.49 4.30 1qscA1 SER 454 HB2 -0.05 0.04 0.10 -0.04 3.95 3.99 1qscA1 SER 454 HB3 -0.02 0.02 0.14 -0.04 3.93 4.03 1qscA1 SER 455 H -0.14 -0.03 -0.32 -0.55 8.46 7.42 1qscA1 SER 455 HA -0.27 0.10 0.42 -0.75 4.49 3.98 1qscA1 SER 455 HB2 -0.69 -0.14 -0.04 -0.04 3.95 3.04 1qscA1 SER 455 HB3 -0.79 0.10 0.00 -0.04 3.93 3.20 1qscA1 PHE 456 H 0.01 0.28 -0.54 -0.55 8.34 7.54 1qscA1 PHE 456 HA 0.19 0.28 0.97 -0.75 4.62 5.30 1qscA1 PHE 456 HB2 0.18 0.07 -0.06 -0.04 3.15 3.29 1qscA1 PHE 456 HB3 0.32 0.05 0.16 -0.04 3.06 3.56 1qscA1 PHE 456 HD2 0.17 0.08 -0.06 -0.04 7.28 7.43 1qscA1 PHE 456 HE2 0.23 -0.03 -0.08 -0.04 7.38 7.45 1qscA1 PHE 456 HZ 0.10 0.01 -0.13 -0.04 7.32 7.25 1qscA1 GLN 457 H 0.08 0.19 -0.15 -0.55 8.47 8.03 1qscA1 GLN 457 HA 0.24 0.03 0.62 -0.75 4.36 4.50 1qscA1 GLN 457 HB2 -0.03 0.07 -0.00 -0.04 2.15 2.15 1qscA1 GLN 457 HB3 -0.01 -0.07 0.10 -0.04 2.02 2.00 1qscA1 GLN 457 HG2 0.07 0.04 -0.05 -0.04 2.40 2.42 1qscA1 GLN 457 HG3 0.04 -0.06 -0.04 -0.04 2.39 2.28 1qscA1 GLN 457 HE21 0.17 0.53 0.03 -0.04 6.97 7.66 1qscA1 GLN 457 HE22 0.17 0.24 -0.37 -0.04 7.69 7.68 1qscA1 ARG 458 H -0.23 0.03 0.08 -0.55 8.46 7.79 1qscA1 ARG 458 HA -2.12 0.11 0.37 -0.75 4.34 1.94 1qscA1 ARG 458 HB2 -1.38 -0.03 0.06 -0.04 1.90 0.50 1qscA1 ARG 458 HB3 -0.51 -0.08 0.07 -0.04 1.80 1.24 1qscA1 ARG 458 HG2 -0.52 0.19 -0.27 -0.04 1.67 1.04 1qscA1 ARG 458 HG3 -1.19 0.00 -0.02 -0.04 1.67 0.42 1qscA1 ARG 458 HD2 -0.44 0.05 -0.12 -0.04 3.22 2.66 1qscA1 ARG 458 HD3 -0.27 -0.06 -0.07 -0.04 3.22 2.77 1qscA1 PRO 459 HA -0.21 -0.05 0.37 -0.51 4.44 4.04 1qscA1 PRO 459 HB2 -0.16 -0.08 -0.02 -0.04 2.28 1.98 1qscA1 PRO 459 HB3 -0.15 0.24 -0.13 -0.04 2.02 1.93 1qscA1 PRO 459 HG2 -0.06 0.00 -0.25 -0.04 2.03 1.68 1qscA1 PRO 459 HG3 -0.15 0.17 -0.11 -0.04 2.03 1.89 1qscA1 PRO 459 HD2 -0.61 -0.04 0.14 -0.04 3.68 3.13 1qscA1 PRO 459 HD3 -1.13 0.11 0.18 -0.04 3.65 2.78 1qscA1 VAL 460 H -0.14 -0.03 0.20 -0.55 8.24 7.73 1qscA1 VAL 460 HA -0.12 0.16 0.81 -0.75 4.13 4.23 1qscA1 VAL 460 HB -0.09 -0.06 0.10 -0.04 2.12 2.03 1qscA1 VAL 460 HG13 -0.07 -0.02 -0.06 -0.04 0.97 0.78 1qscA1 VAL 460 HG23 -0.10 0.03 -0.05 -0.04 0.95 0.79 1qscA1 ASN 461 H -0.11 -0.04 0.12 -0.55 8.53 7.96 1qscA1 ASN 461 HA -0.07 0.17 0.75 -0.75 4.76 4.85 1qscA1 ASN 461 HB2 -0.09 0.08 0.05 -0.04 2.88 2.87 1qscA1 ASN 461 HB3 -0.08 -0.09 0.15 -0.04 2.79 2.73 1qscA1 ASN 461 HD21 -0.06 -0.01 -0.03 -0.04 7.03 6.89 1qscA1 ASN 461 HD22 -0.08 0.05 0.01 -0.04 7.74 7.68 1qscA1 ASP 462 H -0.09 0.05 0.05 -0.55 8.40 7.86 1qscA1 ASP 462 HA -0.10 0.15 0.22 -0.75 4.63 4.14 1qscA1 ASP 462 HB2 -0.10 -0.07 0.08 -0.04 2.71 2.59 1qscA1 ASP 462 HB3 -0.14 -0.02 0.08 -0.04 2.70 2.58 1qscA1 ASN 464 HA -0.13 -0.20 0.19 -0.75 4.76 3.87 1qscA1 ASN 464 HB2 -0.19 0.13 0.12 -0.04 2.88 2.90 1qscA1 ASN 464 HB3 -0.19 -0.09 0.10 -0.04 2.79 2.57 1qscA1 ASN 464 HD21 -0.11 0.40 -0.18 -0.04 7.03 7.10 1qscA1 ASN 464 HD22 -0.10 0.17 -0.23 -0.04 7.74 7.54 1qscA1 ILE 465 H -0.13 0.01 0.03 -0.55 8.25 7.61 1qscA1 ILE 465 HA -0.09 0.01 0.46 -0.75 4.18 3.80 1qscA1 ILE 465 HB -0.12 -0.10 0.05 -0.04 1.89 1.68 1qscA1 ILE 465 HG12 -0.07 0.02 0.01 -0.04 1.49 1.40 1qscA1 ILE 465 HG13 -0.08 -0.01 0.02 -0.04 1.21 1.10 1qscA1 ILE 465 HG23 -0.12 0.05 -0.08 -0.04 0.93 0.74 1qscA1 ILE 465 HD13 -0.07 -0.02 -0.00 -0.04 0.88 0.75 1qscA1 ALA 466 H -0.10 0.01 0.13 -0.55 8.40 7.90 1qscA1 ALA 466 HA -0.08 0.31 0.49 -0.75 4.34 4.31 1qscA1 ALA 466 HB3 -0.05 -0.04 -0.09 -0.04 1.41 1.20 1qscA1 SER 467 H 0.13 0.74 0.35 -0.55 8.46 9.13 1qscA1 SER 467 HA 0.13 0.04 0.71 -0.75 4.49 4.62 1qscA1 SER 467 HB2 -0.15 0.06 -0.19 -0.04 3.95 3.63 1qscA1 SER 467 HB3 -0.04 0.06 0.02 -0.04 3.93 3.93 1qscA1 GLY 468 H 0.18 0.16 0.03 -0.55 8.43 8.25 1qscA1 GLY 468 HA2 -0.31 0.08 0.35 -0.51 4.01 3.61 1qscA1 GLY 468 HA3 0.09 0.09 0.62 -0.51 4.01 4.30 1qscA1 CYS 469 H -0.37 0.79 0.21 -0.55 8.50 8.58 1qscA1 CYS 469 HA -0.06 0.22 1.05 -0.75 4.58 5.04 1qscA1 CYS 469 HB2 0.05 -0.00 0.20 -0.04 2.97 3.18 1qscA1 CYS 469 HB3 0.16 -0.01 -0.06 -0.04 2.97 3.02 1qscA1 PRO 470 HA -0.16 0.03 0.43 -0.51 4.44 4.23 1qscA1 PRO 470 HB2 -0.05 0.03 -0.05 -0.04 2.28 2.17 1qscA1 PRO 470 HB3 0.03 0.08 0.08 -0.04 2.02 2.18 1qscA1 PRO 470 HG2 0.05 0.04 0.03 -0.04 2.03 2.10 1qscA1 PRO 470 HG3 0.22 0.03 -0.07 -0.04 2.03 2.17 1qscA1 PRO 470 HD2 -0.03 0.11 0.18 -0.04 3.68 3.90 1qscA1 PRO 470 HD3 -0.04 0.32 -0.02 -0.04 3.65 3.87 1qscA1 LEU 471 H -0.07 0.13 -0.32 -0.55 8.37 7.56 1qscA1 LEU 471 HA -0.30 0.19 0.72 -0.75 4.35 4.20 1qscA1 LEU 471 HB2 -0.12 0.01 0.05 -0.04 1.64 1.54 1qscA1 LEU 471 HB3 -0.38 0.03 0.07 -0.04 1.64 1.32 1qscA1 LEU 471 HG -0.17 -0.14 -0.29 -0.04 1.64 1.00 1qscA1 LEU 471 HD13 -0.13 0.00 -0.05 -0.04 0.93 0.72 1qscA1 LEU 471 HD23 -0.63 0.08 -0.24 -0.04 0.89 0.06 1qscA1 PHE 472 H 0.14 0.30 -0.29 -0.55 8.34 7.95 1qscA1 PHE 472 HA -0.00 0.01 0.33 -0.75 4.62 4.21 1qscA1 PHE 472 HB2 -0.06 -0.01 0.16 -0.04 3.15 3.20 1qscA1 PHE 472 HB3 -0.00 0.16 0.07 -0.04 3.06 3.24 1qscA1 PHE 472 HD2 0.01 -0.05 -0.13 -0.04 7.28 7.07 1qscA1 PHE 472 HE2 0.03 0.02 -0.14 -0.04 7.38 7.24 1qscA1 PHE 472 HZ 0.04 0.29 -1.66 -0.04 7.32 5.95 1qscA1 CYS 473 H 0.19 0.31 0.00 -0.55 8.50 8.46 1qscA1 CYS 473 HA -0.12 0.20 0.74 -0.75 4.58 4.65 1qscA1 CYS 473 HB2 -0.33 0.10 -0.18 -0.04 2.97 2.53 1qscA1 CYS 473 HB3 0.06 -0.07 -0.04 -0.04 2.97 2.88 1qscA1 PRO 474 HA -0.60 0.17 0.55 -0.51 4.44 4.05 1qscA1 PRO 474 HB2 -0.13 -0.17 0.15 -0.04 2.28 2.09 1qscA1 PRO 474 HB3 -0.24 0.08 0.14 -0.04 2.02 1.96 1qscA1 PRO 474 HG2 -0.08 0.03 0.09 -0.04 2.03 2.04 1qscA1 PRO 474 HG3 -0.14 0.08 0.06 -0.04 2.03 1.99 1qscA1 PRO 474 HD2 -0.11 0.08 0.22 -0.04 3.68 3.82 1qscA1 PRO 474 HD3 -0.04 0.25 0.13 -0.04 3.65 3.95 1qscA1 VAL 475 H -0.18 0.74 0.38 -0.55 8.24 8.62 1qscA1 VAL 475 HA -0.00 0.08 0.25 -0.75 4.13 3.70 1qscA1 VAL 475 HB -0.01 0.01 -0.29 -0.04 2.12 1.79 1qscA1 VAL 475 HG13 -0.04 0.04 -0.07 -0.04 0.97 0.86 1qscA1 VAL 475 HG23 0.02 0.01 0.01 -0.04 0.95 0.95 1qscA1 SER 476 H -0.08 -0.09 -0.70 -0.55 8.46 7.04 1qscA1 SER 476 HA -0.01 0.15 0.65 -0.75 4.49 4.53 1qscA1 SER 476 HB2 -0.02 -0.02 -0.01 -0.04 3.95 3.86 1qscA1 SER 476 HB3 -0.04 -0.01 0.00 -0.04 3.93 3.84 1qscA1 LYS 477 H -0.06 0.17 -0.12 -0.55 8.42 7.85 1qscA1 LYS 477 HA 0.01 -0.02 0.17 -0.75 4.32 3.73 1qscA1 GLU 479 HA 0.06 -0.02 0.24 -0.75 4.29 3.82 1qscA1 GLU 479 HB2 0.02 0.35 0.17 -0.04 2.09 2.59 1qscA1 GLU 479 HB3 0.03 -0.19 0.08 -0.04 1.99 1.87 1qscA1 GLU 479 HG2 0.01 -0.04 0.06 -0.04 2.34 2.34 1qscA1 GLU 479 HG3 0.02 -0.09 0.08 -0.04 2.34 2.31 1qscA1 ALA 480 H 0.03 0.05 0.07 -0.55 8.40 8.00 1qscA1 ALA 480 HA 0.04 0.08 0.52 -0.75 4.34 4.22 1qscA1 ALA 480 HB3 0.02 -0.03 0.16 -0.04 1.41 1.51 1qscA1 LYS 481 H 0.02 0.07 0.10 -0.55 8.42 8.05 1qscA1 LYS 481 HA 0.01 0.15 0.77 -0.75 4.32 4.50 1qscA1 ASN 482 H 0.01 0.44 0.25 -0.55 8.53 8.68 1qscA1 ASN 482 HA -0.00 0.10 0.73 -0.75 4.76 4.84 1qscA1 ASN 482 HB2 0.17 -0.22 0.11 -0.04 2.88 2.91 1qscA1 ASN 482 HB3 0.09 0.21 0.06 -0.04 2.79 3.11 1qscA1 ASN 482 HD21 0.06 0.12 -0.14 -0.04 7.03 7.03 1qscA1 ASN 482 HD22 0.18 -0.43 -0.13 -0.04 7.74 7.32 1qscA1 SER 483 H -0.19 0.18 0.13 -0.55 8.46 8.03 1qscA1 SER 483 HA -0.11 0.29 0.76 -0.75 4.49 4.68 1qscA1 SER 483 HB2 -0.20 -0.16 0.09 -0.04 3.95 3.64 1qscA1 SER 483 HB3 -0.15 0.06 0.00 -0.04 3.93 3.80 1qscA1 TYR 484 H 0.00 0.11 -0.21 -0.55 8.29 7.65 1qscA1 TYR 484 HA 0.00 0.22 0.90 -0.75 4.56 4.93 1qscA1 TYR 484 HB2 -0.06 0.03 -0.01 -0.04 3.06 2.98 1qscA1 TYR 484 HB3 -0.05 0.04 -0.02 -0.04 2.98 2.91 1qscA1 TYR 484 HD2 0.02 0.15 -0.22 -0.04 7.15 7.06 1qscA1 TYR 484 HE2 0.03 0.03 0.04 -0.04 6.85 6.90 1qscA1 VAL 485 H 0.01 0.09 -0.06 -0.55 8.24 7.74 1qscA1 VAL 485 HA -0.23 0.30 0.81 -0.75 4.13 4.26 1qscA1 VAL 485 HB -0.05 0.11 0.12 -0.04 2.12 2.25 1qscA1 VAL 485 HG13 -0.10 -0.05 -0.14 -0.04 0.97 0.64 1qscA1 VAL 485 HG23 -0.47 0.01 -0.14 -0.04 0.95 0.31 1qscA1 ARG 486 H -0.08 0.66 0.28 -0.55 8.46 8.77 1qscA1 ARG 486 HA -0.01 0.09 0.75 -0.75 4.34 4.41 1qscA1 ARG 486 HB2 -0.01 0.08 -0.26 -0.04 1.90 1.67 1qscA1 ARG 486 HB3 0.04 0.06 -0.02 -0.04 1.80 1.84 1qscA1 ARG 486 HG2 0.03 0.01 -0.09 -0.04 1.67 1.58 1qscA1 ARG 486 HG3 0.01 -0.11 0.00 -0.04 1.67 1.53 1qscA1 ARG 486 HD2 -0.00 -0.05 0.01 -0.04 3.22 3.14 1qscA1 ARG 486 HD3 -0.01 0.06 0.04 -0.04 3.22 3.27 1qscA1 ASP 487 H 0.00 0.19 0.15 -0.55 8.40 8.19 1qscA1 ASP 487 HA 0.01 0.02 0.34 -0.75 4.63 4.25 1qscA1 ASP 487 HB2 0.02 0.20 -0.15 -0.04 2.71 2.73 1qscA1 ASP 487 HB3 0.01 -0.00 0.21 -0.04 2.70 2.88 1qscA1 ASP 488 H 0.00 0.05 -0.34 -0.55 8.40 7.56 1qscA1 ASP 488 HA 0.06 0.02 0.24 -0.75 4.63 4.19 1qscA1 ASP 488 HB2 0.03 0.01 -0.09 -0.04 2.71 2.63 1qscA1 ASP 488 HB3 0.02 0.19 0.10 -0.04 2.70 2.97 1qscA1 ALA 489 H -0.10 0.24 -0.08 -0.55 8.40 7.91 1qscA1 ALA 489 HA -0.15 0.24 0.82 -0.75 4.34 4.50 1qscA1 ALA 489 HB3 -0.21 0.02 -0.07 -0.04 1.41 1.11 1qscA1 ILE 490 H -0.39 0.50 0.36 -0.55 8.25 8.17 1qscA1 ILE 490 HA -0.20 0.37 1.00 -0.75 4.18 4.59 1qscA1 ILE 490 HB -0.19 0.05 0.05 -0.04 1.89 1.76 1qscA1 ILE 490 HG12 -0.28 0.00 0.04 -0.04 1.49 1.21 1qscA1 ILE 490 HG13 -0.34 -0.05 -0.21 -0.04 1.21 0.57 1qscA1 ILE 490 HG23 -0.72 0.01 -0.27 -0.04 0.93 -0.09 1qscA1 ILE 490 HD13 -0.14 0.00 -0.13 -0.04 0.88 0.57 1qscA1 PHE 491 H 0.09 0.32 0.23 -0.55 8.34 8.43 1qscA1 PHE 491 HA -0.11 0.34 1.16 -0.75 4.62 5.26 1qscA1 PHE 491 HB2 -0.04 -0.04 0.09 -0.04 3.15 3.13 1qscA1 PHE 491 HB3 -0.06 0.03 -0.07 -0.04 3.06 2.92 1qscA1 PHE 491 HD2 -0.05 0.04 -0.14 -0.04 7.28 7.08 1qscA1 PHE 491 HE2 -0.04 0.01 -0.11 -0.04 7.38 7.21 1qscA1 PHE 491 HZ -0.03 -0.02 -0.09 -0.04 7.32 7.14 1qscA1 ILE 492 H 0.04 0.80 0.37 -0.55 8.25 8.91 1qscA1 ILE 492 HA 0.10 0.14 0.94 -0.75 4.18 4.60 1qscA1 ILE 492 HB 0.29 -0.01 0.11 -0.04 1.89 2.23 1qscA1 ILE 492 HG12 -0.16 -0.06 -0.25 -0.04 1.49 0.98 1qscA1 ILE 492 HG13 -0.10 -0.01 -0.11 -0.04 1.21 0.95 1qscA1 ILE 492 HG23 0.23 0.01 -0.15 -0.04 0.93 0.98 1qscA1 ILE 492 HD13 0.04 0.02 -0.05 -0.04 0.88 0.84 1qscA1 LYS 493 H 0.09 0.27 0.24 -0.55 8.42 8.47 1qscA1 LYS 493 HA 0.02 0.36 1.22 -0.75 4.32 5.16 1qscA1 LYS 493 HB2 -0.02 -0.06 -0.11 -0.04 1.87 1.64 1qscA1 LYS 493 HB3 -0.01 -0.01 0.03 -0.04 1.79 1.76 1qscA1 LYS 493 HG2 -0.01 0.01 -0.27 -0.04 1.46 1.15 1qscA1 LYS 493 HG3 -0.04 0.10 -0.01 -0.04 1.46 1.47 1qscA1 LYS 493 HD2 -0.07 -0.03 -0.10 -0.04 1.69 1.44 1qscA1 LYS 493 HD3 -0.06 -0.02 -0.13 -0.04 1.68 1.43 1qscA1 LYS 493 HE2 -0.02 -0.00 -0.13 -0.04 2.99 2.79 1qscA1 LYS 493 HE3 -0.04 0.00 -0.12 -0.04 2.99 2.80 1qscA1 ALA 494 H 0.02 0.68 0.40 -0.55 8.40 8.96 1qscA1 ALA 494 HA 0.07 0.37 1.13 -0.75 4.34 5.16 1qscA1 ALA 494 HB3 0.14 -0.02 -0.04 -0.04 1.41 1.45 1qscA1 ILE 495 H 0.01 0.59 0.33 -0.55 8.25 8.63 1qscA1 ILE 495 HA 0.04 0.23 1.00 -0.75 4.18 4.69 1qscA1 ILE 495 HB -0.01 -0.06 0.15 -0.04 1.89 1.92 1qscA1 ILE 495 HG12 0.00 0.04 -0.12 -0.04 1.49 1.38 1qscA1 ILE 495 HG13 0.01 -0.03 -0.53 -0.04 1.21 0.61 1qscA1 ILE 495 HG23 0.01 -0.01 -0.17 -0.04 0.93 0.71 1qscA1 ILE 495 HD13 -0.00 -0.01 -0.11 -0.04 0.88 0.72 1qscA1 VAL 496 H 0.11 0.71 0.20 -0.55 8.24 8.71 1qscA1 VAL 496 HA -0.03 0.21 1.01 -0.75 4.13 4.57 1qscA1 VAL 496 HB 0.22 -0.06 0.16 -0.04 2.12 2.40 1qscA1 VAL 496 HG13 0.17 0.03 -0.17 -0.04 0.97 0.96 1qscA1 VAL 496 HG23 0.30 0.01 -0.14 -0.04 0.95 1.08 1qscA1 ASP 497 H -0.06 0.57 0.24 -0.55 8.40 8.60 1qscA1 ASP 497 HA -0.01 -0.02 0.44 -0.75 4.63 4.28 1qscA1 ASP 497 HB2 -0.06 0.06 0.15 -0.04 2.71 2.81 1qscA1 ASP 497 HB3 -0.09 -0.09 0.26 -0.04 2.70 2.74 1qscA1 LEU 498 H 0.00 0.10 0.21 -0.55 8.37 8.14 1qscA1 LEU 498 HA 0.00 0.25 0.81 -0.75 4.35 4.65 1qscA1 LEU 498 HB2 0.02 -0.05 0.12 -0.04 1.64 1.69 1qscA1 LEU 498 HB3 0.03 -0.06 0.20 -0.04 1.64 1.78 1qscA1 LEU 498 HG 0.05 0.09 0.08 -0.04 1.64 1.82 1qscA1 LEU 498 HD13 0.07 0.00 0.05 -0.04 0.93 1.01 1qscA1 LEU 498 HD23 0.10 -0.01 -0.13 -0.04 0.89 0.82 1qscA1 THR 499 H -0.04 0.02 -0.23 -0.55 8.28 7.49 1qscA1 THR 499 HA -0.02 0.01 0.41 -0.75 4.39 4.03 1qscA1 THR 499 HB -0.05 0.02 0.11 -0.04 4.32 4.36 1qscA1 THR 499 HG23 -0.03 0.01 -0.12 -0.04 1.22 1.04 1qscA1 GLY 500 H -0.02 0.13 0.21 -0.55 8.43 8.20 1qscA1 GLY 500 HA2 -0.02 -0.04 0.36 -0.51 4.01 3.79 1qscA1 GLY 500 HA3 -0.04 0.17 0.72 -0.51 4.01 4.35 1qscA1 LEU 501 H -0.01 0.44 -0.18 -0.55 8.37 8.07 1qscA1 LEU 501 HA -0.01 0.21 0.62 -0.75 4.35 4.42 1qscA1 LEU 501 HB2 0.02 0.12 0.09 -0.04 1.64 1.83 1qscA1 LEU 501 HB3 0.02 -0.04 0.04 -0.04 1.64 1.62 1qscA1 LEU 501 HG -0.02 0.06 -0.31 -0.04 1.64 1.33 1qscA1 LEU 501 HD13 0.10 -0.02 -0.02 -0.04 0.93 0.94 1qscA1 LEU 501 HD23 0.04 0.01 -0.11 -0.04 0.89 0.80