============================================================================= 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 17 0.840 12.164 53.560 44.525 -99.200 -91.000 PHE 21 1.000 14.692 42.998 45.981 -99.200 -91.000 TRP 23 1.040 18.199 38.228 45.041 -99.200 -91.000 TRP6 23 1.020 19.590 37.798 46.907 -99.200 -91.000 PHE 28 1.000 19.907 26.615 45.045 -99.200 -91.000 PHE 44 1.000 26.803 42.419 49.860 -99.200 -91.000 PHE 48 1.000 14.321 45.695 49.969 -99.200 -91.000 TYR 49 0.840 15.956 52.869 47.242 -99.200 -91.000 TYR 53 0.840 12.133 61.437 46.731 -99.200 -91.000 TYR 55 0.840 14.642 54.213 57.331 -99.200 -91.000 TYR 62 0.840 27.403 34.848 54.373 -99.200 -91.000 HIS 73 0.900 20.737 25.227 59.482 -99.200 -91.000 PHE 77 1.000 23.439 36.621 57.999 -99.200 -91.000 PHE 78 1.000 16.849 45.085 56.436 -99.200 -91.000 TRP 91 1.040 19.080 57.524 60.244 -99.200 -91.000 TRP6 91 1.020 19.275 55.524 58.998 -99.200 -91.000 PHE 93 1.000 15.174 49.634 58.979 -99.200 -91.000 HIS 109 0.900 5.205 30.531 50.285 -99.200 -91.000 PHE 114 1.000 15.579 41.137 61.276 -99.200 -91.000 PHE 123 1.000 19.082 46.366 62.475 -99.200 -91.000 PHE 139 1.000 14.949 32.397 55.657 -99.200 -91.000 TYR 151 0.840 11.061 25.268 50.395 -99.200 -91.000 PHE 158 1.000 11.043 32.962 41.727 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d0aA1 ALA 334 HA 0.00 -0.01 0.23 -0.75 4.34 3.81 1d0aA1 ALA 334 HB3 0.00 0.03 0.03 -0.04 1.41 1.43 1d0aA1 MET 335 H 0.00 0.26 0.14 -0.55 8.47 8.32 1d0aA1 MET 335 HA 0.01 0.09 0.44 -0.75 4.52 4.30 1d0aA1 ALA 336 H 0.00 0.16 -0.09 -0.55 8.40 7.93 1d0aA1 ALA 336 HA 0.01 0.16 0.67 -0.75 4.34 4.42 1d0aA1 ALA 336 HB3 0.01 0.03 0.04 -0.04 1.41 1.45 1d0aA1 ASP 337 H 0.00 0.09 -0.30 -0.55 8.40 7.64 1d0aA1 ASP 337 HA -0.00 0.09 0.46 -0.75 4.63 4.43 1d0aA1 LEU 338 H 0.01 0.64 -0.18 -0.55 8.37 8.29 1d0aA1 LEU 338 HA 0.01 0.06 0.49 -0.75 4.35 4.15 1d0aA1 LEU 338 HB2 0.01 0.04 0.10 -0.04 1.64 1.74 1d0aA1 LEU 338 HB3 0.01 0.11 0.09 -0.04 1.64 1.81 1d0aA1 LEU 338 HG 0.01 -0.03 -0.12 -0.04 1.64 1.46 1d0aA1 LEU 338 HD13 0.01 -0.01 0.06 -0.04 0.93 0.95 1d0aA1 LEU 338 HD23 0.01 0.00 -0.01 -0.04 0.89 0.85 1d0aA1 GLU 339 H 0.01 0.19 -0.39 -0.55 8.60 7.87 1d0aA1 GLU 339 HA 0.02 0.04 0.44 -0.75 4.29 4.04 1d0aA1 GLN 340 H 0.01 0.36 -0.36 -0.55 8.47 7.93 1d0aA1 GLN 340 HA 0.02 0.04 0.47 -0.75 4.36 4.13 1d0aA1 LYS 341 H 0.01 0.31 -0.23 -0.55 8.42 7.96 1d0aA1 LYS 341 HA 0.02 0.03 0.46 -0.75 4.32 4.08 1d0aA1 VAL 342 H 0.02 0.46 -0.17 -0.55 8.24 8.00 1d0aA1 VAL 342 HA 0.03 0.03 0.43 -0.75 4.13 3.86 1d0aA1 VAL 342 HB 0.02 0.12 0.18 -0.04 2.12 2.40 1d0aA1 VAL 342 HG13 0.03 -0.01 -0.09 -0.04 0.97 0.86 1d0aA1 VAL 342 HG23 0.02 0.04 0.05 -0.04 0.95 1.03 1d0aA1 LEU 343 H 0.03 0.49 -0.12 -0.55 8.37 8.22 1d0aA1 LEU 343 HA 0.05 0.02 0.46 -0.75 4.35 4.12 1d0aA1 LEU 343 HB2 0.03 0.09 0.21 -0.04 1.64 1.93 1d0aA1 LEU 343 HB3 0.05 -0.02 0.01 -0.04 1.64 1.64 1d0aA1 LEU 343 HG 0.04 -0.03 0.06 -0.04 1.64 1.67 1d0aA1 LEU 343 HD13 0.03 0.09 0.04 -0.04 0.93 1.04 1d0aA1 LEU 343 HD23 0.03 -0.01 -0.01 -0.04 0.89 0.86 1d0aA1 GLU 344 H 0.03 0.53 -0.17 -0.55 8.60 8.45 1d0aA1 GLU 344 HA 0.04 -0.02 0.46 -0.75 4.29 4.02 1d0aA1 MET 345 H 0.05 0.57 -0.06 -0.55 8.47 8.49 1d0aA1 MET 345 HA 0.10 -0.01 0.41 -0.75 4.52 4.26 1d0aA1 MET 345 HB2 0.05 0.11 0.19 -0.04 2.15 2.46 1d0aA1 MET 345 HB3 0.06 -0.05 0.03 -0.04 2.03 2.03 1d0aA1 MET 345 HG2 0.06 -0.06 0.06 -0.04 2.63 2.65 1d0aA1 MET 345 HG3 0.05 0.26 0.13 -0.04 2.56 2.95 1d0aA1 MET 345 HE3 0.03 -0.01 -0.00 -0.04 2.10 2.08 1d0aA1 GLU 346 H 0.06 0.49 -0.22 -0.55 8.60 8.38 1d0aA1 GLU 346 HA 0.07 -0.02 0.44 -0.75 4.29 4.02 1d0aA1 GLU 346 HB2 0.05 0.04 0.15 -0.04 2.09 2.29 1d0aA1 GLU 346 HB3 0.06 0.13 0.20 -0.04 1.99 2.34 1d0aA1 GLU 346 HG2 0.06 0.01 -0.06 -0.04 2.34 2.30 1d0aA1 GLU 346 HG3 0.05 -0.05 0.08 -0.04 2.34 2.39 1d0aA1 ALA 347 H 0.09 0.38 -0.20 -0.55 8.40 8.12 1d0aA1 ALA 347 HA 0.13 0.09 0.78 -0.75 4.34 4.58 1d0aA1 ALA 347 HB3 0.17 -0.03 0.13 -0.04 1.41 1.64 1d0aA1 SER 348 H 0.12 0.28 -0.09 -0.55 8.46 8.23 1d0aA1 SER 348 HA 0.11 0.17 0.55 -0.75 4.49 4.57 1d0aA1 SER 348 HB2 -0.00 -0.10 0.06 -0.04 3.95 3.86 1d0aA1 SER 348 HB3 0.12 0.04 0.13 -0.04 3.93 4.18 1d0aA1 THR 349 H 0.06 0.15 0.40 -0.55 8.28 8.34 1d0aA1 THR 349 HA 0.15 0.19 0.84 -0.75 4.39 4.82 1d0aA1 THR 349 HB 0.14 -0.12 0.21 -0.04 4.32 4.51 1d0aA1 THR 349 HG23 0.19 0.08 -0.04 -0.04 1.22 1.41 1d0aA1 TYR 350 H 0.26 0.17 0.10 -0.55 8.29 8.27 1d0aA1 TYR 350 HA 0.21 0.24 0.86 -0.75 4.56 5.12 1d0aA1 TYR 350 HB2 0.01 0.01 -0.00 -0.04 3.06 3.04 1d0aA1 TYR 350 HB3 -0.00 -0.15 -0.20 -0.04 2.98 2.58 1d0aA1 TYR 350 HD2 -0.10 0.07 -0.21 -0.04 7.15 6.86 1d0aA1 TYR 350 HE2 -0.53 0.08 -0.08 -0.04 6.85 6.29 1d0aA1 ASP 351 H 0.19 0.06 0.01 -0.55 8.40 8.11 1d0aA1 ASP 351 HA 0.15 0.33 0.90 -0.75 4.63 5.25 1d0aA1 ASP 351 HB2 0.09 0.03 0.20 -0.04 2.71 2.99 1d0aA1 ASP 351 HB3 0.11 0.01 -0.05 -0.04 2.70 2.73 1d0aA1 GLY 352 H 0.25 0.40 0.06 -0.55 8.43 8.59 1d0aA1 GLY 352 HA2 0.34 0.01 0.19 -0.51 4.01 4.04 1d0aA1 GLY 352 HA3 0.19 0.22 0.56 -0.51 4.01 4.48 1d0aA1 VAL 353 H 0.13 0.01 -0.32 -0.55 8.24 7.51 1d0aA1 VAL 353 HA 0.03 0.36 1.10 -0.75 4.13 4.86 1d0aA1 VAL 353 HB 0.05 -0.06 0.04 -0.04 2.12 2.11 1d0aA1 VAL 353 HG13 -0.00 0.00 -0.13 -0.04 0.97 0.80 1d0aA1 VAL 353 HG23 0.05 0.03 -0.11 -0.04 0.95 0.88 1d0aA1 PHE 354 H -0.08 0.67 0.32 -0.55 8.34 8.70 1d0aA1 PHE 354 HA -0.22 0.18 0.88 -0.75 4.62 4.71 1d0aA1 PHE 354 HB2 -1.63 -0.02 -0.29 -0.04 3.15 1.17 1d0aA1 PHE 354 HB3 -0.91 -0.08 -0.01 -0.04 3.06 2.02 1d0aA1 PHE 354 HD2 -0.22 -0.05 -0.10 -0.04 7.28 6.87 1d0aA1 PHE 354 HE2 -0.23 0.12 -0.07 -0.04 7.38 7.17 1d0aA1 PHE 354 HZ -0.17 -0.05 -0.04 -0.04 7.32 7.02 1d0aA1 ILE 355 H -0.60 0.31 0.14 -0.55 8.25 7.55 1d0aA1 ILE 355 HA -0.11 0.25 1.10 -0.75 4.18 4.66 1d0aA1 ILE 355 HB -0.12 0.01 0.12 -0.04 1.89 1.86 1d0aA1 ILE 355 HG12 -0.05 0.02 -0.08 -0.04 1.49 1.34 1d0aA1 ILE 355 HG13 -0.08 -0.06 -0.33 -0.04 1.21 0.69 1d0aA1 ILE 355 HG23 0.09 -0.01 -0.22 -0.04 0.93 0.75 1d0aA1 ILE 355 HD13 -0.06 -0.00 -0.09 -0.04 0.88 0.68 1d0aA1 TRP 356 H 0.10 0.91 0.31 -0.55 7.97 8.73 1d0aA1 TRP 356 HA -0.29 0.16 0.90 -0.75 4.62 4.63 1d0aA1 TRP 356 HB2 0.08 0.01 -0.06 -0.04 3.23 3.22 1d0aA1 TRP 356 HB3 0.02 -0.04 0.16 -0.04 3.23 3.32 1d0aA1 TRP 356 HD1 0.01 0.05 -0.01 -0.04 7.22 7.23 1d0aA1 TRP 356 HE1 0.07 0.04 -0.05 -0.04 10.20 10.22 1d0aA1 TRP 356 HE3 0.11 -0.02 -0.11 -0.04 7.59 7.53 1d0aA1 TRP 356 HZ2 0.05 0.09 -0.36 -0.04 7.44 7.18 1d0aA1 TRP 356 HZ3 0.06 -0.06 -0.27 -0.04 7.13 6.82 1d0aA1 TRP 356 HH2 0.01 0.12 -0.26 -0.04 7.19 7.02 1d0aA1 LYS 357 H 0.11 0.23 0.18 -0.55 8.42 8.39 1d0aA1 LYS 357 HA -0.54 0.22 0.91 -0.75 4.32 4.16 1d0aA1 LYS 357 HB2 -0.14 0.00 0.04 -0.04 1.87 1.73 1d0aA1 LYS 357 HB3 -0.07 0.00 0.18 -0.04 1.79 1.86 1d0aA1 LYS 357 HG2 -0.33 -0.06 -0.31 -0.04 1.46 0.71 1d0aA1 LYS 357 HG3 -1.09 0.04 -0.09 -0.04 1.46 0.28 1d0aA1 LYS 357 HD2 0.05 0.01 -0.04 -0.04 1.69 1.67 1d0aA1 LYS 357 HD3 -0.04 -0.01 -0.02 -0.04 1.68 1.56 1d0aA1 LYS 357 HE2 -0.11 -0.04 -0.08 -0.04 2.99 2.72 1d0aA1 LYS 357 HE3 -0.11 0.03 -0.09 -0.04 2.99 2.78 1d0aA1 ILE 358 H -0.48 0.66 0.31 -0.55 8.25 8.20 1d0aA1 ILE 358 HA -0.25 0.17 0.95 -0.75 4.18 4.31 1d0aA1 ILE 358 HB -0.33 -0.09 0.17 -0.04 1.89 1.60 1d0aA1 ILE 358 HG12 -1.10 0.07 -0.16 -0.04 1.49 0.26 1d0aA1 ILE 358 HG13 -1.21 0.02 -0.31 -0.04 1.21 -0.33 1d0aA1 ILE 358 HG23 -0.14 0.01 -0.13 -0.04 0.93 0.62 1d0aA1 ILE 358 HD13 -1.13 -0.01 -0.12 -0.04 0.88 -0.43 1d0aA1 SER 359 H -0.09 0.19 0.09 -0.55 8.46 8.11 1d0aA1 SER 359 HA -0.07 0.16 0.77 -0.75 4.49 4.60 1d0aA1 SER 359 HB2 -0.02 0.01 0.06 -0.04 3.95 3.95 1d0aA1 SER 359 HB3 -0.02 -0.02 0.14 -0.04 3.93 3.98 1d0aA1 ASP 360 H 0.00 0.25 0.27 -0.55 8.40 8.38 1d0aA1 ASP 360 HA 0.01 0.00 0.41 -0.75 4.63 4.30 1d0aA1 ASP 360 HB2 -0.01 0.24 -0.02 -0.04 2.71 2.88 1d0aA1 ASP 360 HB3 -0.01 -0.11 0.22 -0.04 2.70 2.76 1d0aA1 PHE 361 H 0.13 0.55 -0.08 -0.55 8.34 8.39 1d0aA1 PHE 361 HA -0.08 0.07 0.18 -0.75 4.62 4.04 1d0aA1 PHE 361 HB2 -0.09 0.10 -0.16 -0.04 3.15 2.95 1d0aA1 PHE 361 HB3 -0.05 -0.06 -0.15 -0.04 3.06 2.77 1d0aA1 PHE 361 HD2 -0.07 0.03 -0.15 -0.04 7.28 7.05 1d0aA1 PHE 361 HE2 -0.04 0.02 -0.06 -0.04 7.38 7.25 1d0aA1 PHE 361 HZ -0.02 0.02 -0.04 -0.04 7.32 7.25 1d0aA1 PRO 362 HA -0.17 0.11 0.36 -0.51 4.44 4.23 1d0aA1 ARG 363 H -0.06 0.15 -0.19 -0.55 8.46 7.81 1d0aA1 ARG 363 HA -0.06 0.04 0.41 -0.75 4.34 3.97 1d0aA1 ARG 363 HB2 -0.03 -0.03 0.10 -0.04 1.90 1.90 1d0aA1 ARG 363 HB3 -0.04 0.14 0.15 -0.04 1.80 2.01 1d0aA1 ARG 363 HG2 -0.04 0.03 -0.27 -0.04 1.67 1.35 1d0aA1 ARG 363 HG3 -0.03 -0.04 -0.00 -0.04 1.67 1.56 1d0aA1 ARG 363 HD2 -0.01 0.00 -0.03 -0.04 3.22 3.14 1d0aA1 ARG 363 HD3 -0.01 -0.02 0.00 -0.04 3.22 3.15 1d0aA1 LYS 364 H -0.11 0.56 -0.04 -0.55 8.42 8.27 1d0aA1 LYS 364 HA -0.08 0.01 0.39 -0.75 4.32 3.88 1d0aA1 LYS 364 HB2 -0.16 0.07 0.02 -0.04 1.87 1.76 1d0aA1 LYS 364 HB3 -0.09 -0.03 -0.01 -0.04 1.79 1.62 1d0aA1 LYS 364 HG2 -0.04 -0.06 0.01 -0.04 1.46 1.33 1d0aA1 LYS 364 HG3 -0.05 0.15 0.10 -0.04 1.46 1.61 1d0aA1 LYS 364 HD2 -0.05 0.06 -0.14 -0.04 1.69 1.52 1d0aA1 LYS 364 HD3 -0.03 -0.07 -0.05 -0.04 1.68 1.49 1d0aA1 LYS 364 HE2 0.01 -0.08 -0.01 -0.04 2.99 2.87 1d0aA1 LYS 364 HE3 -0.01 0.02 0.01 -0.04 2.99 2.97 1d0aA1 ARG 365 H -0.34 0.50 -0.38 -0.55 8.46 7.69 1d0aA1 ARG 365 HA -0.26 -0.02 0.36 -0.75 4.34 3.67 1d0aA1 ARG 365 HB2 -0.81 0.35 0.17 -0.04 1.90 1.57 1d0aA1 ARG 365 HB3 -0.30 0.05 0.07 -0.04 1.80 1.58 1d0aA1 ARG 365 HG2 -0.44 -0.03 0.02 -0.04 1.67 1.18 1d0aA1 ARG 365 HG3 -0.60 -0.05 -0.04 -0.04 1.67 0.94 1d0aA1 ARG 365 HD2 -0.09 -0.02 -0.07 -0.04 3.22 3.00 1d0aA1 ARG 365 HD3 -0.13 -0.05 -0.16 -0.04 3.22 2.85 1d0aA1 GLN 366 H -0.13 0.47 -0.09 -0.55 8.47 8.17 1d0aA1 GLN 366 HA -0.06 0.03 0.48 -0.75 4.36 4.06 1d0aA1 GLN 366 HB2 -0.06 0.14 0.20 -0.04 2.15 2.39 1d0aA1 GLN 366 HB3 -0.04 -0.05 -0.03 -0.04 2.02 1.86 1d0aA1 GLN 366 HG2 -0.06 0.09 0.05 -0.04 2.40 2.43 1d0aA1 GLN 366 HG3 -0.04 -0.04 0.01 -0.04 2.39 2.28 1d0aA1 GLN 366 HE21 -0.02 0.00 -0.02 -0.04 6.97 6.89 1d0aA1 GLN 366 HE22 -0.04 0.02 -0.04 -0.04 7.69 7.58 1d0aA1 GLU 367 H -0.07 0.59 -0.06 -0.55 8.60 8.52 1d0aA1 GLU 367 HA -0.03 -0.02 0.35 -0.75 4.29 3.84 1d0aA1 GLU 367 HB2 -0.05 0.19 0.06 -0.04 2.09 2.26 1d0aA1 GLU 367 HB3 -0.03 -0.08 0.01 -0.04 1.99 1.85 1d0aA1 GLU 367 HG2 -0.03 -0.06 0.00 -0.04 2.34 2.21 1d0aA1 GLU 367 HG3 -0.05 0.37 0.06 -0.04 2.34 2.68 1d0aA1 ALA 368 H -0.06 0.33 -0.67 -0.55 8.40 7.45 1d0aA1 ALA 368 HA -0.01 0.06 0.29 -0.75 4.34 3.92 1d0aA1 ALA 368 HB3 -0.02 0.05 0.05 -0.04 1.41 1.44 1d0aA1 VAL 369 H -0.03 0.43 0.03 -0.55 8.24 8.13 1d0aA1 VAL 369 HA 0.01 0.05 0.45 -0.75 4.13 3.88 1d0aA1 VAL 369 HB -0.02 0.04 0.21 -0.04 2.12 2.30 1d0aA1 VAL 369 HG13 -0.00 -0.01 -0.06 -0.04 0.97 0.85 1d0aA1 VAL 369 HG23 -0.02 0.05 0.06 -0.04 0.95 1.00 1d0aA1 ALA 370 H -0.02 0.62 -0.18 -0.55 8.40 8.28 1d0aA1 ALA 370 HA -0.00 0.07 0.44 -0.75 4.34 4.09 1d0aA1 ALA 370 HB3 -0.01 -0.03 0.05 -0.04 1.41 1.38 1d0aA1 GLY 371 H 0.00 0.30 -0.86 -0.55 8.43 7.32 1d0aA1 GLY 371 HA2 0.02 0.05 0.25 -0.51 4.01 3.82 1d0aA1 GLY 371 HA3 0.01 0.05 0.41 -0.51 4.01 3.97 1d0aA1 ARG 372 H -0.01 0.21 -0.27 -0.55 8.46 7.84 1d0aA1 ARG 372 HA -0.00 0.07 0.48 -0.75 4.34 4.13 1d0aA1 ARG 372 HB2 -0.01 -0.02 0.04 -0.04 1.90 1.86 1d0aA1 ARG 372 HB3 -0.01 -0.05 0.04 -0.04 1.80 1.75 1d0aA1 ARG 372 HG2 -0.00 0.11 -0.14 -0.04 1.67 1.59 1d0aA1 ARG 372 HG3 -0.01 -0.03 -0.02 -0.04 1.67 1.57 1d0aA1 ARG 372 HD2 -0.00 -0.01 -0.01 -0.04 3.22 3.15 1d0aA1 ARG 372 HD3 -0.01 -0.01 -0.02 -0.04 3.22 3.14 1d0aA1 ILE 373 H -0.01 0.50 -0.24 -0.55 8.25 7.95 1d0aA1 ILE 373 HA -0.02 0.16 0.66 -0.75 4.18 4.23 1d0aA1 ILE 373 HB -0.03 -0.07 -0.01 -0.04 1.89 1.75 1d0aA1 ILE 373 HG12 -0.01 0.11 -0.04 -0.04 1.49 1.51 1d0aA1 ILE 373 HG13 -0.01 -0.10 -0.57 -0.04 1.21 0.48 1d0aA1 ILE 373 HG23 -0.02 -0.01 -0.06 -0.04 0.93 0.79 1d0aA1 ILE 373 HD13 -0.01 -0.02 -0.05 -0.04 0.88 0.76 1d0aA1 PRO 374 HA 0.01 0.05 0.51 -0.51 4.44 4.50 1d0aA1 PRO 374 HB2 0.11 -0.03 -0.02 -0.04 2.28 2.30 1d0aA1 PRO 374 HB3 0.06 0.08 0.09 -0.04 2.02 2.21 1d0aA1 PRO 374 HG2 -0.05 -0.07 0.06 -0.04 2.03 1.93 1d0aA1 PRO 374 HG3 0.02 0.05 0.02 -0.04 2.03 2.08 1d0aA1 PRO 374 HD2 -0.02 0.17 -0.04 -0.04 3.68 3.75 1d0aA1 PRO 374 HD3 0.00 0.30 -0.25 -0.04 3.65 3.66 1d0aA1 ALA 375 H -0.17 0.16 -0.11 -0.55 8.40 7.73 1d0aA1 ALA 375 HA -0.39 0.32 1.06 -0.75 4.34 4.58 1d0aA1 ALA 375 HB3 -0.99 -0.03 -0.14 -0.04 1.41 0.21 1d0aA1 ILE 376 H -0.20 0.43 0.29 -0.55 8.25 8.22 1d0aA1 ILE 376 HA -0.00 0.15 0.86 -0.75 4.18 4.44 1d0aA1 ILE 376 HB 0.20 -0.08 0.02 -0.04 1.89 1.98 1d0aA1 ILE 376 HG12 0.02 0.10 -0.18 -0.04 1.49 1.38 1d0aA1 ILE 376 HG13 -0.04 -0.07 -0.50 -0.04 1.21 0.56 1d0aA1 ILE 376 HG23 0.29 0.06 -0.07 -0.04 0.93 1.16 1d0aA1 ILE 376 HD13 -0.01 -0.01 -0.10 -0.04 0.88 0.72 1d0aA1 PHE 377 H 0.21 0.15 0.14 -0.55 8.34 8.29 1d0aA1 PHE 377 HA -0.05 0.23 0.96 -0.75 4.62 5.01 1d0aA1 PHE 377 HB2 -0.06 -0.05 0.06 -0.04 3.15 3.06 1d0aA1 PHE 377 HB3 -0.14 0.17 0.02 -0.04 3.06 3.07 1d0aA1 PHE 377 HD2 -0.08 0.05 -0.08 -0.04 7.28 7.12 1d0aA1 PHE 377 HE2 -0.08 -0.00 -0.13 -0.04 7.38 7.13 1d0aA1 PHE 377 HZ -0.07 -0.02 -0.11 -0.04 7.32 7.08 1d0aA1 SER 378 H -0.37 0.46 0.30 -0.55 8.46 8.31 1d0aA1 SER 378 HA -0.82 0.13 0.68 -0.75 4.49 3.73 1d0aA1 SER 378 HB2 -1.56 0.04 0.11 -0.04 3.95 2.50 1d0aA1 SER 378 HB3 -2.77 -0.08 0.02 -0.04 3.93 1.06 1d0aA1 PRO 379 HA -0.12 0.03 0.50 -0.51 4.44 4.35 1d0aA1 PRO 379 HB2 0.09 0.12 -0.02 -0.04 2.28 2.42 1d0aA1 PRO 379 HB3 0.02 0.02 0.14 -0.04 2.02 2.16 1d0aA1 PRO 379 HG2 0.14 0.06 0.09 -0.04 2.03 2.27 1d0aA1 PRO 379 HG3 0.04 0.02 0.05 -0.04 2.03 2.09 1d0aA1 PRO 379 HD2 0.12 0.10 0.15 -0.04 3.68 4.02 1d0aA1 PRO 379 HD3 -0.27 0.08 0.22 -0.04 3.65 3.64 1d0aA1 ALA 380 H -0.15 0.04 0.17 -0.55 8.40 7.91 1d0aA1 ALA 380 HA -0.40 0.32 0.84 -0.75 4.34 4.34 1d0aA1 ALA 380 HB3 -0.33 -0.03 0.08 -0.04 1.41 1.09 1d0aA1 PHE 381 H -0.76 0.61 0.43 -0.55 8.34 8.06 1d0aA1 PHE 381 HA -0.29 0.07 0.76 -0.75 4.62 4.41 1d0aA1 PHE 381 HB2 -0.12 -0.05 0.13 -0.04 3.15 3.07 1d0aA1 PHE 381 HB3 -0.61 0.13 -0.14 -0.04 3.06 2.40 1d0aA1 PHE 381 HD2 -0.56 0.06 -0.28 -0.04 7.28 6.47 1d0aA1 PHE 381 HE2 -0.08 -0.02 -0.30 -0.04 7.38 6.94 1d0aA1 PHE 381 HZ 0.18 -0.03 -0.23 -0.04 7.32 7.20 1d0aA1 TYR 382 H 0.13 0.62 0.34 -0.55 8.29 8.83 1d0aA1 TYR 382 HA -0.13 0.37 1.14 -0.75 4.56 5.18 1d0aA1 TYR 382 HB2 -0.08 -0.01 0.03 -0.04 3.06 2.96 1d0aA1 TYR 382 HB3 0.04 -0.09 0.02 -0.04 2.98 2.92 1d0aA1 TYR 382 HD2 -0.35 0.13 -0.16 -0.04 7.15 6.73 1d0aA1 TYR 382 HE2 -0.11 0.00 -0.09 -0.04 6.85 6.60 1d0aA1 THR 383 H 0.25 0.29 0.16 -0.55 8.28 8.42 1d0aA1 THR 383 HA 0.22 0.07 0.43 -0.75 4.39 4.36 1d0aA1 THR 383 HB 0.22 0.08 0.02 -0.04 4.32 4.59 1d0aA1 THR 383 HG23 0.31 0.03 -0.03 -0.04 1.22 1.49 1d0aA1 SER 384 H 0.25 0.17 -0.04 -0.55 8.46 8.30 1d0aA1 SER 384 HA 0.16 0.43 0.51 -0.75 4.49 4.83 1d0aA1 SER 384 HB2 0.09 -0.05 0.14 -0.04 3.95 4.09 1d0aA1 SER 384 HB3 0.11 0.23 -0.08 -0.04 3.93 4.14 1d0aA1 ARG 385 H 0.02 0.20 0.15 -0.55 8.46 8.27 1d0aA1 ARG 385 HA -0.37 0.08 0.34 -0.75 4.34 3.64 1d0aA1 ARG 385 HB2 -0.22 0.02 0.16 -0.04 1.90 1.81 1d0aA1 ARG 385 HB3 -0.26 -0.02 0.07 -0.04 1.80 1.55 1d0aA1 ARG 385 HG2 -0.48 -0.00 0.00 -0.04 1.67 1.15 1d0aA1 ARG 385 HG3 -1.25 0.02 -0.08 -0.04 1.67 0.32 1d0aA1 ARG 385 HD2 -1.31 0.01 0.09 -0.04 3.22 1.97 1d0aA1 ARG 385 HD3 -0.57 -0.01 0.04 -0.04 3.22 2.63 1d0aA1 TYR 386 H 0.08 0.03 -0.37 -0.55 8.29 7.48 1d0aA1 TYR 386 HA -0.01 0.24 0.82 -0.75 4.56 4.86 1d0aA1 TYR 386 HB2 -0.02 -0.01 0.05 -0.04 3.06 3.04 1d0aA1 TYR 386 HB3 -0.01 0.01 0.15 -0.04 2.98 3.08 1d0aA1 TYR 386 HD2 -0.04 -0.01 -0.04 -0.04 7.15 7.02 1d0aA1 TYR 386 HE2 -0.06 -0.01 -0.04 -0.04 6.85 6.71 1d0aA1 GLY 387 H 0.16 0.45 -0.27 -0.55 8.43 8.22 1d0aA1 GLY 387 HA2 -0.03 0.22 0.61 -0.51 4.01 4.29 1d0aA1 GLY 387 HA3 0.11 -0.11 0.31 -0.51 4.01 3.82 1d0aA1 TYR 388 H 0.17 0.07 0.13 -0.55 8.29 8.12 1d0aA1 TYR 388 HA 0.15 0.09 0.43 -0.75 4.56 4.48 1d0aA1 TYR 388 HB2 0.16 -0.07 0.06 -0.04 3.06 3.17 1d0aA1 TYR 388 HB3 0.09 0.12 0.04 -0.04 2.98 3.19 1d0aA1 TYR 388 HD2 -0.00 -0.02 0.05 -0.04 7.15 7.14 1d0aA1 TYR 388 HE2 -0.93 0.10 -0.02 -0.04 6.85 5.96 1d0aA1 LYS 389 H 0.13 0.21 0.22 -0.55 8.42 8.42 1d0aA1 LYS 389 HA -0.71 0.21 0.83 -0.75 4.32 3.89 1d0aA1 LYS 389 HB2 0.05 -0.05 0.02 -0.04 1.87 1.85 1d0aA1 LYS 389 HB3 -0.10 0.04 -0.12 -0.04 1.79 1.58 1d0aA1 LYS 389 HG2 -0.43 0.01 -0.17 -0.04 1.46 0.83 1d0aA1 LYS 389 HG3 -0.83 0.01 -0.02 -0.04 1.46 0.58 1d0aA1 LYS 389 HD2 0.07 -0.05 -0.00 -0.04 1.69 1.67 1d0aA1 LYS 389 HD3 -0.09 0.14 -0.16 -0.04 1.68 1.54 1d0aA1 LYS 389 HE2 -0.19 -0.02 -0.06 -0.04 2.99 2.68 1d0aA1 LYS 389 HE3 -0.04 -0.02 -0.03 -0.04 2.99 2.86 1d0aA1 MET 390 H -0.84 0.65 0.41 -0.55 8.47 8.15 1d0aA1 MET 390 HA -0.58 0.21 1.07 -0.75 4.52 4.46 1d0aA1 MET 390 HB2 -1.34 -0.02 -0.06 -0.04 2.15 0.69 1d0aA1 MET 390 HB3 -0.91 0.02 0.10 -0.04 2.03 1.19 1d0aA1 MET 390 HG2 -0.46 0.02 -0.17 -0.04 2.63 1.98 1d0aA1 MET 390 HG3 -0.33 -0.15 -0.81 -0.04 2.56 1.23 1d0aA1 MET 390 HE3 -0.34 0.01 -0.28 -0.04 2.10 1.45 1d0aA1 CYS 391 H -0.58 0.55 0.39 -0.55 8.50 8.31 1d0aA1 CYS 391 HA -0.29 0.17 0.44 -0.75 4.58 4.14 1d0aA1 CYS 391 HB2 -0.27 0.21 0.00 -0.04 2.97 2.87 1d0aA1 CYS 391 HB3 -0.33 -0.00 -0.25 -0.04 2.97 2.35 1d0aA1 LEU 392 H -0.25 0.20 0.18 -0.55 8.37 7.95 1d0aA1 LEU 392 HA 0.07 0.27 1.07 -0.75 4.35 4.99 1d0aA1 LEU 392 HB2 -0.14 -0.04 -0.00 -0.04 1.64 1.41 1d0aA1 LEU 392 HB3 0.24 0.04 0.04 -0.04 1.64 1.91 1d0aA1 LEU 392 HG 0.20 -0.03 -0.21 -0.04 1.64 1.56 1d0aA1 LEU 392 HD13 0.36 -0.00 -0.17 -0.04 0.93 1.07 1d0aA1 LEU 392 HD23 0.34 0.02 -0.14 -0.04 0.89 1.07 1d0aA1 ARG 393 H 0.18 0.59 0.26 -0.55 8.46 8.94 1d0aA1 ARG 393 HA -0.06 0.35 0.92 -0.75 4.34 4.79 1d0aA1 ARG 393 HB2 -0.14 0.02 -0.24 -0.04 1.90 1.50 1d0aA1 ARG 393 HB3 0.08 -0.10 -0.07 -0.04 1.80 1.66 1d0aA1 ARG 393 HG2 -0.40 0.01 -0.23 -0.04 1.67 1.00 1d0aA1 ARG 393 HG3 -1.08 0.04 -0.21 -0.04 1.67 0.39 1d0aA1 ARG 393 HD2 -0.45 0.01 -0.16 -0.04 3.22 2.58 1d0aA1 ARG 393 HD3 -0.20 -0.05 -0.19 -0.04 3.22 2.74 1d0aA1 ILE 394 H 0.13 0.58 0.30 -0.55 8.25 8.70 1d0aA1 ILE 394 HA 0.27 0.29 1.18 -0.75 4.18 5.17 1d0aA1 ILE 394 HB 0.27 -0.03 -0.15 -0.04 1.89 1.94 1d0aA1 ILE 394 HG12 0.09 -0.06 -0.32 -0.04 1.49 1.16 1d0aA1 ILE 394 HG13 0.11 0.12 -0.09 -0.04 1.21 1.31 1d0aA1 ILE 394 HG23 0.04 0.02 -0.08 -0.04 0.93 0.87 1d0aA1 ILE 394 HD13 -0.03 -0.01 -0.17 -0.04 0.88 0.63 1d0aA1 TYR 395 H 0.35 0.75 0.27 -0.55 8.29 9.11 1d0aA1 TYR 395 HA 0.04 0.44 1.02 -0.75 4.56 5.31 1d0aA1 TYR 395 HB2 0.15 -0.16 0.14 -0.04 3.06 3.15 1d0aA1 TYR 395 HB3 0.07 0.10 -0.09 -0.04 2.98 3.02 1d0aA1 TYR 395 HD2 0.19 0.08 -0.24 -0.04 7.15 7.13 1d0aA1 TYR 395 HE2 -0.11 0.00 -0.20 -0.04 6.85 6.50 1d0aA1 LEU 396 H 0.03 0.34 0.04 -0.55 8.37 8.23 1d0aA1 LEU 396 HA 0.08 0.01 0.38 -0.75 4.35 4.07 1d0aA1 LEU 396 HB2 -0.05 0.11 0.03 -0.04 1.64 1.69 1d0aA1 LEU 396 HB3 -0.08 -0.00 0.05 -0.04 1.64 1.57 1d0aA1 LEU 396 HG -0.03 0.01 -0.09 -0.04 1.64 1.48 1d0aA1 LEU 396 HD13 -0.18 0.04 -0.23 -0.04 0.93 0.51 1d0aA1 LEU 396 HD23 0.09 -0.02 -0.10 -0.04 0.89 0.83 1d0aA1 ASN 397 H 0.11 0.10 -0.41 -0.55 8.53 7.79 1d0aA1 ASN 397 HA 0.06 0.22 0.81 -0.75 4.76 5.10 1d0aA1 ASN 397 HB2 0.02 -0.02 -0.20 -0.04 2.88 2.64 1d0aA1 ASN 397 HB3 0.05 0.08 -0.06 -0.04 2.79 2.82 1d0aA1 ASN 397 HD21 0.03 0.01 0.13 -0.04 7.03 7.15 1d0aA1 ASN 397 HD22 0.03 0.10 0.07 -0.04 7.74 7.90 1d0aA1 GLY 398 H 0.16 0.29 -0.08 -0.55 8.43 8.26 1d0aA1 GLY 398 HA2 0.12 -0.05 0.29 -0.51 4.01 3.85 1d0aA1 GLY 398 HA3 0.09 0.17 0.17 -0.51 4.01 3.92 1d0aA1 ASP 399 H -0.01 0.23 0.04 -0.55 8.40 8.12 1d0aA1 ASP 399 HA -0.20 0.24 0.83 -0.75 4.63 4.74 1d0aA1 ASP 399 HB2 -1.58 0.08 -0.14 -0.04 2.71 1.03 1d0aA1 ASP 399 HB3 -0.18 -0.06 -0.03 -0.04 2.70 2.40 1d0aA1 GLY 400 H -0.10 0.21 0.11 -0.55 8.43 8.10 1d0aA1 GLY 400 HA2 -0.04 0.11 0.35 -0.51 4.01 3.91 1d0aA1 GLY 400 HA3 -0.04 0.01 0.41 -0.51 4.01 3.87 1d0aA1 THR 401 H -0.02 0.12 0.20 -0.55 8.28 8.04 1d0aA1 THR 401 HA -0.03 0.10 0.36 -0.75 4.39 4.07 1d0aA1 THR 401 HB -0.05 0.05 0.08 -0.04 4.32 4.35 1d0aA1 THR 401 HG23 -0.02 -0.00 0.07 -0.04 1.22 1.23 1d0aA1 GLY 402 H -0.04 0.41 -0.49 -0.55 8.43 7.76 1d0aA1 GLY 402 HA2 -0.13 0.18 0.72 -0.51 4.01 4.27 1d0aA1 GLY 402 HA3 -0.08 0.14 0.19 -0.51 4.01 3.75 1d0aA1 ARG 403 H -0.01 0.45 -0.52 -0.55 8.46 7.82 1d0aA1 ARG 403 HA 0.03 0.08 0.16 -0.75 4.34 3.86 1d0aA1 GLY 404 H 0.05 0.85 0.39 -0.55 8.43 9.18 1d0aA1 GLY 404 HA2 0.04 0.03 0.43 -0.51 4.01 4.00 1d0aA1 GLY 404 HA3 0.04 0.03 0.43 -0.51 4.01 3.99 1d0aA1 THR 405 H 0.10 0.41 -0.60 -0.55 8.28 7.64 1d0aA1 THR 405 HA 0.06 0.19 1.06 -0.75 4.39 4.95 1d0aA1 THR 405 HB 0.17 -0.12 0.04 -0.04 4.32 4.37 1d0aA1 THR 405 HG23 0.07 0.04 -0.18 -0.04 1.22 1.11 1d0aA1 HIS 406 H 0.20 0.61 0.12 -0.55 8.41 8.79 1d0aA1 HIS 406 HA 0.03 0.03 1.09 -0.75 4.63 5.02 1d0aA1 HIS 406 HB2 0.03 0.05 -0.03 -0.04 3.26 3.28 1d0aA1 HIS 406 HB3 0.03 -0.03 -0.11 -0.04 3.20 3.05 1d0aA1 HIS 406 HD2 -0.01 -0.01 -0.46 -0.04 6.97 6.45 1d0aA1 HIS 406 HE1 0.00 0.01 -0.08 -0.04 7.75 7.65 1d0aA1 LEU 407 H 0.14 0.85 0.26 -0.55 8.37 9.07 1d0aA1 LEU 407 HA 0.14 0.19 0.62 -0.75 4.35 4.54 1d0aA1 LEU 407 HB2 0.10 0.04 0.01 -0.04 1.64 1.76 1d0aA1 LEU 407 HB3 0.16 -0.11 0.14 -0.04 1.64 1.79 1d0aA1 LEU 407 HG 0.15 -0.01 -0.31 -0.04 1.64 1.43 1d0aA1 LEU 407 HD13 0.13 0.01 -0.07 -0.04 0.93 0.96 1d0aA1 LEU 407 HD23 0.16 -0.02 -0.13 -0.04 0.89 0.86 1d0aA1 SER 408 H 0.18 0.51 0.27 -0.55 8.46 8.87 1d0aA1 SER 408 HA -0.00 0.20 0.94 -0.75 4.49 4.87 1d0aA1 SER 408 HB2 0.24 -0.06 0.14 -0.04 3.95 4.23 1d0aA1 SER 408 HB3 -0.01 -0.01 -0.01 -0.04 3.93 3.86 1d0aA1 LEU 409 H -0.30 0.50 0.19 -0.55 8.37 8.22 1d0aA1 LEU 409 HA 0.03 0.26 1.04 -0.75 4.35 4.92 1d0aA1 LEU 409 HB2 -0.31 -0.03 -0.20 -0.04 1.64 1.06 1d0aA1 LEU 409 HB3 -0.62 -0.04 0.02 -0.04 1.64 0.96 1d0aA1 LEU 409 HG 0.02 0.00 -0.11 -0.04 1.64 1.51 1d0aA1 LEU 409 HD13 -0.50 -0.01 -0.16 -0.04 0.93 0.23 1d0aA1 LEU 409 HD23 0.07 -0.00 -0.20 -0.04 0.89 0.71 1d0aA1 PHE 410 H 0.27 0.79 0.30 -0.55 8.34 9.15 1d0aA1 PHE 410 HA 0.14 0.07 0.86 -0.75 4.62 4.94 1d0aA1 PHE 410 HB2 0.09 0.03 -0.14 -0.04 3.15 3.09 1d0aA1 PHE 410 HB3 0.08 0.00 -0.26 -0.04 3.06 2.83 1d0aA1 PHE 410 HD2 0.13 0.01 -0.38 -0.04 7.28 6.99 1d0aA1 PHE 410 HE2 -0.08 0.00 -0.27 -0.04 7.38 6.99 1d0aA1 PHE 410 HZ -0.14 -0.02 -0.20 -0.04 7.32 6.91 1d0aA1 PHE 411 H 0.46 0.80 0.33 -0.55 8.34 9.37 1d0aA1 PHE 411 HA 0.14 0.15 0.79 -0.75 4.62 4.94 1d0aA1 PHE 411 HB2 0.37 -0.05 0.04 -0.04 3.15 3.47 1d0aA1 PHE 411 HB3 0.39 0.10 0.16 -0.04 3.06 3.68 1d0aA1 PHE 411 HD2 0.18 -0.02 -0.12 -0.04 7.28 7.29 1d0aA1 PHE 411 HE2 -0.28 -0.00 -0.13 -0.04 7.38 6.93 1d0aA1 PHE 411 HZ -0.44 -0.01 -0.12 -0.04 7.32 6.70 1d0aA1 VAL 412 H -0.78 0.48 0.29 -0.55 8.24 7.68 1d0aA1 VAL 412 HA -0.31 0.18 0.94 -0.75 4.13 4.19 1d0aA1 VAL 412 HB -0.24 -0.02 -0.06 -0.04 2.12 1.76 1d0aA1 VAL 412 HG13 -0.16 0.03 -0.33 -0.04 0.97 0.46 1d0aA1 VAL 412 HG23 0.05 -0.02 -0.41 -0.04 0.95 0.52 1d0aA1 VAL 413 H -0.39 0.25 0.12 -0.55 8.24 7.67 1d0aA1 VAL 413 HA -0.48 0.11 0.81 -0.75 4.13 3.83 1d0aA1 VAL 413 HB -0.18 0.08 0.23 -0.04 2.12 2.21 1d0aA1 VAL 413 HG13 0.18 0.01 -0.06 -0.04 0.97 1.05 1d0aA1 VAL 413 HG23 -0.31 -0.03 0.04 -0.04 0.95 0.60 1d0aA1 MET 414 H -0.25 0.68 0.39 -0.55 8.47 8.75 1d0aA1 MET 414 HA -0.17 0.09 0.95 -0.75 4.52 4.64 1d0aA1 MET 414 HB2 -0.23 -0.04 -0.20 -0.04 2.15 1.65 1d0aA1 MET 414 HB3 -0.18 0.11 0.06 -0.04 2.03 1.98 1d0aA1 MET 414 HG2 -0.25 -0.03 -0.19 -0.04 2.63 2.12 1d0aA1 MET 414 HG3 -0.33 -0.01 -0.28 -0.04 2.56 1.90 1d0aA1 MET 414 HE3 -0.39 0.05 -0.30 -0.04 2.10 1.42 1d0aA1 LYS 415 H -0.10 0.55 0.19 -0.55 8.42 8.51 1d0aA1 LYS 415 HA -0.04 0.02 0.54 -0.75 4.32 4.08 1d0aA1 LYS 415 HB2 -0.09 0.18 -0.04 -0.04 1.87 1.88 1d0aA1 LYS 415 HB3 -0.07 -0.06 0.15 -0.04 1.79 1.77 1d0aA1 LYS 415 HG2 -0.02 -0.03 -0.33 -0.04 1.46 1.03 1d0aA1 LYS 415 HG3 -0.05 0.03 -0.06 -0.04 1.46 1.33 1d0aA1 LYS 415 HD2 -0.05 -0.09 -0.15 -0.04 1.69 1.35 1d0aA1 LYS 415 HD3 -0.04 -0.05 -0.12 -0.04 1.68 1.43 1d0aA1 LYS 415 HE2 -0.09 0.13 -0.19 -0.04 2.99 2.80 1d0aA1 LYS 415 HE3 -0.08 0.13 -0.53 -0.04 2.99 2.46 1d0aA1 GLY 416 H 0.11 0.11 0.26 -0.55 8.43 8.37 1d0aA1 GLY 416 HA2 0.09 0.23 0.79 -0.51 4.01 4.62 1d0aA1 GLY 416 HA3 0.16 -0.01 0.34 -0.51 4.01 3.98 1d0aA1 PRO 417 HA 0.06 0.10 0.41 -0.51 4.44 4.50 1d0aA1 PRO 417 HB2 0.11 0.04 0.01 -0.04 2.28 2.40 1d0aA1 PRO 417 HB3 0.07 0.02 0.09 -0.04 2.02 2.17 1d0aA1 PRO 417 HG2 0.10 0.07 0.07 -0.04 2.03 2.23 1d0aA1 PRO 417 HG3 0.08 0.06 0.08 -0.04 2.03 2.20 1d0aA1 PRO 417 HD2 0.19 0.13 0.16 -0.04 3.68 4.12 1d0aA1 PRO 417 HD3 0.19 0.17 0.24 -0.04 3.65 4.20 1d0aA1 ASN 418 H 0.13 0.15 -0.29 -0.55 8.53 7.98 1d0aA1 ASN 418 HA 0.07 0.20 0.87 -0.75 4.76 5.15 1d0aA1 ASN 418 HB2 0.11 0.17 -0.04 -0.04 2.88 3.08 1d0aA1 ASN 418 HB3 0.06 -0.02 0.15 -0.04 2.79 2.93 1d0aA1 ASN 418 HD21 0.10 -0.00 -0.08 -0.04 7.03 7.01 1d0aA1 ASN 418 HD22 0.02 0.01 -0.04 -0.04 7.74 7.68 1d0aA1 ASP 419 H 0.14 0.39 -0.32 -0.55 8.40 8.07 1d0aA1 ASP 419 HA 0.39 0.03 0.27 -0.75 4.63 4.56 1d0aA1 ASP 419 HB2 0.11 0.08 0.05 -0.04 2.71 2.91 1d0aA1 ASP 419 HB3 0.23 0.03 0.01 -0.04 2.70 2.93 1d0aA1 ALA 420 H 0.11 0.10 -0.45 -0.55 8.40 7.61 1d0aA1 ALA 420 HA 0.14 0.09 0.36 -0.75 4.34 4.18 1d0aA1 ALA 420 HB3 0.05 -0.00 0.03 -0.04 1.41 1.45 1d0aA1 LEU 421 H 0.08 0.55 -0.25 -0.55 8.37 8.20 1d0aA1 LEU 421 HA 0.03 0.10 0.65 -0.75 4.35 4.38 1d0aA1 LEU 421 HB2 -0.00 0.12 0.06 -0.04 1.64 1.78 1d0aA1 LEU 421 HB3 -0.02 -0.06 0.13 -0.04 1.64 1.65 1d0aA1 LEU 421 HG 0.01 -0.06 0.00 -0.04 1.64 1.56 1d0aA1 LEU 421 HD13 -0.05 -0.01 0.03 -0.04 0.93 0.85 1d0aA1 LEU 421 HD23 -0.01 0.00 -0.08 -0.04 0.89 0.77 1d0aA1 LEU 422 H 0.11 0.36 -0.32 -0.55 8.37 7.98 1d0aA1 LEU 422 HA -0.19 0.11 0.83 -0.75 4.35 4.34 1d0aA1 LEU 422 HB2 -0.20 0.08 0.02 -0.04 1.64 1.50 1d0aA1 LEU 422 HB3 -0.91 0.04 -0.00 -0.04 1.64 0.72 1d0aA1 LEU 422 HG -0.69 -0.07 -0.06 -0.04 1.64 0.78 1d0aA1 LEU 422 HD13 -0.09 0.15 -0.31 -0.04 0.93 0.64 1d0aA1 LEU 422 HD23 -0.56 -0.04 -0.32 -0.04 0.89 -0.07 1d0aA1 ARG 423 H -0.24 0.06 0.13 -0.55 8.46 7.85 1d0aA1 ARG 423 HA -0.03 0.12 0.64 -0.75 4.34 4.32 1d0aA1 TRP 424 H 0.19 0.22 0.19 -0.55 7.97 8.02 1d0aA1 TRP 424 HA 0.19 0.13 0.52 -0.75 4.62 4.70 1d0aA1 TRP 424 HB2 0.09 -0.00 0.02 -0.04 3.23 3.29 1d0aA1 TRP 424 HB3 0.13 -0.09 0.06 -0.04 3.23 3.29 1d0aA1 TRP 424 HD1 0.08 0.07 -0.12 -0.04 7.22 7.21 1d0aA1 TRP 424 HE1 0.06 0.44 0.02 -0.04 10.20 10.67 1d0aA1 TRP 424 HE3 0.24 -0.02 -0.15 -0.04 7.59 7.62 1d0aA1 TRP 424 HZ2 0.12 -0.11 0.02 -0.04 7.44 7.43 1d0aA1 TRP 424 HZ3 0.23 0.01 -0.13 -0.04 7.13 7.21 1d0aA1 TRP 424 HH2 0.29 -0.01 0.02 -0.04 7.19 7.45 1d0aA1 PRO 425 HA 0.66 0.03 0.42 -0.51 4.44 5.04 1d0aA1 PRO 425 HB2 0.32 0.12 -0.04 -0.04 2.28 2.63 1d0aA1 PRO 425 HB3 0.27 -0.05 0.03 -0.04 2.02 2.23 1d0aA1 PRO 425 HG2 0.12 -0.02 -0.09 -0.04 2.03 2.00 1d0aA1 PRO 425 HG3 0.13 0.08 0.08 -0.04 2.03 2.28 1d0aA1 PRO 425 HD2 0.13 0.10 0.43 -0.04 3.68 4.30 1d0aA1 PRO 425 HD3 0.18 0.05 0.16 -0.04 3.65 4.00 1d0aA1 PHE 426 H 0.69 0.64 0.25 -0.55 8.34 9.37 1d0aA1 PHE 426 HA -0.30 0.04 0.46 -0.75 4.62 4.07 1d0aA1 PHE 426 HB2 0.20 0.05 0.12 -0.04 3.15 3.48 1d0aA1 PHE 426 HB3 0.46 -0.02 0.18 -0.04 3.06 3.64 1d0aA1 PHE 426 HD2 -0.59 0.01 -0.08 -0.04 7.28 6.58 1d0aA1 PHE 426 HE2 -0.27 0.06 -0.04 -0.04 7.38 7.09 1d0aA1 PHE 426 HZ -0.04 0.02 -0.07 -0.04 7.32 7.19 1d0aA1 ASN 427 H -0.70 0.12 0.10 -0.55 8.53 7.51 1d0aA1 ASN 427 HA -0.25 0.15 0.75 -0.75 4.76 4.65 1d0aA1 ASN 427 HB2 -0.10 0.12 -0.29 -0.04 2.88 2.56 1d0aA1 ASN 427 HB3 -0.18 0.00 0.06 -0.04 2.79 2.63 1d0aA1 ASN 427 HD21 -0.08 -0.05 0.03 -0.04 7.03 6.89 1d0aA1 ASN 427 HD22 -0.10 0.02 0.05 -0.04 7.74 7.66 1d0aA1 GLN 428 H -1.27 0.12 0.00 -0.55 8.47 6.78 1d0aA1 GLN 428 HA -0.30 0.17 0.90 -0.75 4.36 4.37 1d0aA1 GLN 428 HB2 -0.46 -0.07 0.04 -0.04 2.15 1.62 1d0aA1 GLN 428 HB3 -0.21 0.32 0.13 -0.04 2.02 2.22 1d0aA1 GLN 428 HG2 -1.18 -0.18 -0.02 -0.04 2.40 0.99 1d0aA1 GLN 428 HG3 -0.34 0.00 -0.01 -0.04 2.39 2.00 1d0aA1 GLN 428 HE21 -0.11 0.37 -0.10 -0.04 6.97 7.09 1d0aA1 GLN 428 HE22 -0.13 0.43 0.08 -0.04 7.69 8.03 1d0aA1 LYS 429 H -0.15 0.09 0.22 -0.55 8.42 8.02 1d0aA1 LYS 429 HA -0.17 0.16 0.64 -0.75 4.32 4.20 1d0aA1 LYS 429 HB2 -0.10 0.00 0.13 -0.04 1.87 1.86 1d0aA1 LYS 429 HB3 -0.10 -0.10 0.15 -0.04 1.79 1.70 1d0aA1 LYS 429 HG2 -0.15 0.01 -0.26 -0.04 1.46 1.02 1d0aA1 LYS 429 HG3 -0.12 0.07 -0.10 -0.04 1.46 1.27 1d0aA1 LYS 429 HD2 -0.06 -0.00 -0.12 -0.04 1.69 1.48 1d0aA1 LYS 429 HD3 -0.05 -0.00 -0.06 -0.04 1.68 1.52 1d0aA1 LYS 429 HE2 -0.06 -0.05 -0.01 -0.04 2.99 2.84 1d0aA1 LYS 429 HE3 -0.06 0.00 -0.10 -0.04 2.99 2.80 1d0aA1 VAL 430 H -0.51 0.62 0.41 -0.55 8.24 8.21 1d0aA1 VAL 430 HA -0.26 0.24 1.12 -0.75 4.13 4.47 1d0aA1 VAL 430 HB -1.50 -0.06 0.11 -0.04 2.12 0.62 1d0aA1 VAL 430 HG13 -0.41 -0.02 -0.21 -0.04 0.97 0.30 1d0aA1 VAL 430 HG23 -0.72 0.05 -0.14 -0.04 0.95 0.10 1d0aA1 THR 431 H -0.12 0.69 0.38 -0.55 8.28 8.68 1d0aA1 THR 431 HA -0.09 0.19 1.15 -0.75 4.39 4.88 1d0aA1 THR 431 HB -0.02 -0.04 0.18 -0.04 4.32 4.40 1d0aA1 THR 431 HG23 0.02 0.01 -0.08 -0.04 1.22 1.13 1d0aA1 LEU 432 H 0.06 0.67 0.39 -0.55 8.37 8.94 1d0aA1 LEU 432 HA 0.05 0.28 1.08 -0.75 4.35 5.02 1d0aA1 LEU 432 HB2 0.03 -0.04 0.02 -0.04 1.64 1.61 1d0aA1 LEU 432 HB3 -0.21 0.01 -0.03 -0.04 1.64 1.37 1d0aA1 LEU 432 HG -0.02 -0.05 -0.38 -0.04 1.64 1.16 1d0aA1 LEU 432 HD13 0.07 -0.02 -0.19 -0.04 0.93 0.75 1d0aA1 LEU 432 HD23 0.12 0.03 -0.13 -0.04 0.89 0.86 1d0aA1 MET 433 H 0.12 0.59 0.40 -0.55 8.47 9.03 1d0aA1 MET 433 HA 0.39 0.34 1.06 -0.75 4.52 5.56 1d0aA1 MET 433 HB2 0.05 -0.11 -0.03 -0.04 2.15 2.01 1d0aA1 MET 433 HB3 0.08 0.04 -0.02 -0.04 2.03 2.09 1d0aA1 MET 433 HG2 0.10 0.05 -0.18 -0.04 2.63 2.56 1d0aA1 MET 433 HG3 0.07 -0.06 -0.53 -0.04 2.56 1.99 1d0aA1 MET 433 HE3 -0.04 0.00 -0.14 -0.04 2.10 1.89 1d0aA1 LEU 434 H 0.20 0.64 0.32 -0.55 8.37 8.98 1d0aA1 LEU 434 HA 0.16 0.17 0.90 -0.75 4.35 4.83 1d0aA1 LEU 434 HB2 0.29 0.01 0.01 -0.04 1.64 1.91 1d0aA1 LEU 434 HB3 -0.07 -0.08 0.23 -0.04 1.64 1.69 1d0aA1 LEU 434 HG -0.01 0.03 -0.20 -0.04 1.64 1.42 1d0aA1 LEU 434 HD13 0.03 0.03 0.00 -0.04 0.93 0.96 1d0aA1 LEU 434 HD23 -0.39 -0.02 -0.05 -0.04 0.89 0.39 1d0aA1 LEU 435 H 0.13 0.68 0.27 -0.55 8.37 8.90 1d0aA1 LEU 435 HA 0.10 0.01 0.59 -0.75 4.35 4.29 1d0aA1 LEU 435 HB2 0.08 0.02 0.09 -0.04 1.64 1.78 1d0aA1 LEU 435 HB3 -0.06 0.02 -0.09 -0.04 1.64 1.47 1d0aA1 LEU 435 HG -0.01 0.04 -0.16 -0.04 1.64 1.48 1d0aA1 LEU 435 HD13 -0.12 -0.00 -0.13 -0.04 0.93 0.64 1d0aA1 LEU 435 HD23 -0.44 -0.00 -0.15 -0.04 0.89 0.25 1d0aA1 ASP 436 H 0.98 0.11 0.11 -0.55 8.40 9.05 1d0aA1 ASP 436 HA -0.15 0.19 0.58 -0.75 4.63 4.49 1d0aA1 ASP 436 HB2 -0.09 0.33 -0.17 -0.04 2.71 2.74 1d0aA1 ASP 436 HB3 -0.13 -0.05 -0.09 -0.04 2.70 2.38 1d0aA1 GLN 437 H -0.06 0.76 0.25 -0.55 8.47 8.88 1d0aA1 GLN 437 HA -0.02 0.07 0.46 -0.75 4.36 4.11 1d0aA1 GLN 437 HB2 -0.02 0.16 0.09 -0.04 2.15 2.34 1d0aA1 GLN 437 HB3 -0.01 -0.05 0.16 -0.04 2.02 2.08 1d0aA1 GLN 437 HG2 0.01 -0.08 -0.06 -0.04 2.40 2.23 1d0aA1 GLN 437 HG3 0.10 0.15 0.08 -0.04 2.39 2.68 1d0aA1 GLN 437 HE21 0.13 0.15 0.11 -0.04 6.97 7.32 1d0aA1 GLN 437 HE22 0.15 0.35 0.20 -0.04 7.69 8.35 1d0aA1 ASN 438 H -0.09 -0.03 -0.98 -0.55 8.53 6.88 1d0aA1 ASN 438 HA -0.06 0.23 0.67 -0.75 4.76 4.85 1d0aA1 ASN 438 HB2 -0.13 -0.12 -0.03 -0.04 2.88 2.56 1d0aA1 ASN 438 HB3 -0.08 0.03 0.14 -0.04 2.79 2.84 1d0aA1 ASN 438 HD21 -0.05 0.02 -0.01 -0.04 7.03 6.94 1d0aA1 ASN 438 HD22 -0.06 -0.01 0.03 -0.04 7.74 7.67 1d0aA1 ASN 439 H -0.03 0.49 0.00 -0.55 8.53 8.45 1d0aA1 ASN 439 HA -0.14 0.03 0.28 -0.75 4.76 4.17 1d0aA1 ASN 439 HB2 -0.04 0.03 -0.26 -0.04 2.88 2.56 1d0aA1 ASN 439 HB3 -0.05 0.02 0.18 -0.04 2.79 2.91 1d0aA1 ASN 439 HD21 0.08 -0.01 -0.02 -0.04 7.03 7.04 1d0aA1 ASN 439 HD22 0.06 0.01 0.02 -0.04 7.74 7.78 1d0aA1 ARG 440 H -0.17 -0.16 -0.77 -0.55 8.46 6.81 1d0aA1 ARG 440 HA -0.11 0.17 0.64 -0.75 4.34 4.28 1d0aA1 GLU 441 H -0.17 0.04 -0.03 -0.55 8.60 7.89 1d0aA1 GLU 441 HA -0.14 0.22 0.88 -0.75 4.29 4.50 1d0aA1 HIS 442 H -0.18 0.18 0.03 -0.55 8.41 7.89 1d0aA1 HIS 442 HA 0.20 0.05 0.60 -0.75 4.63 4.73 1d0aA1 HIS 442 HB2 0.05 0.02 -0.03 -0.04 3.26 3.25 1d0aA1 HIS 442 HB3 0.08 0.12 -0.03 -0.04 3.20 3.34 1d0aA1 HIS 442 HD2 0.02 0.05 -0.05 -0.04 6.97 6.94 1d0aA1 HIS 442 HE1 -0.02 0.17 0.05 -0.04 7.75 7.91 1d0aA1 VAL 443 H 0.15 0.48 0.34 -0.55 8.24 8.66 1d0aA1 VAL 443 HA -0.08 0.12 0.69 -0.75 4.13 4.10 1d0aA1 VAL 443 HB -0.26 -0.15 0.23 -0.04 2.12 1.90 1d0aA1 VAL 443 HG13 -0.67 0.01 -0.03 -0.04 0.97 0.24 1d0aA1 VAL 443 HG23 -0.40 0.00 0.05 -0.04 0.95 0.56 1d0aA1 ILE 444 H -0.06 0.25 0.24 -0.55 8.25 8.13 1d0aA1 ILE 444 HA 0.15 0.31 1.06 -0.75 4.18 4.94 1d0aA1 ILE 444 HB 0.09 -0.03 -0.22 -0.04 1.89 1.69 1d0aA1 ILE 444 HG12 0.07 -0.01 -0.25 -0.04 1.49 1.25 1d0aA1 ILE 444 HG13 0.09 0.11 0.07 -0.04 1.21 1.44 1d0aA1 ILE 444 HG23 0.04 0.01 -0.02 -0.04 0.93 0.92 1d0aA1 ILE 444 HD13 0.05 -0.02 -0.10 -0.04 0.88 0.76 1d0aA1 ASP 445 H 0.21 0.66 0.44 -0.55 8.40 9.17 1d0aA1 ASP 445 HA 0.09 0.11 0.67 -0.75 4.63 4.74 1d0aA1 ASP 445 HB2 0.17 0.07 -0.17 -0.04 2.71 2.74 1d0aA1 ASP 445 HB3 0.37 -0.05 -0.02 -0.04 2.70 2.97 1d0aA1 ALA 446 H 0.10 0.31 0.26 -0.55 8.40 8.52 1d0aA1 ALA 446 HA -0.08 0.22 0.82 -0.75 4.34 4.55 1d0aA1 ALA 446 HB3 -0.04 0.01 -0.03 -0.04 1.41 1.31 1d0aA1 PHE 447 H -0.48 0.61 0.39 -0.55 8.34 8.30 1d0aA1 PHE 447 HA -0.01 0.13 0.76 -0.75 4.62 4.75 1d0aA1 PHE 447 HB2 0.01 0.04 0.06 -0.04 3.15 3.22 1d0aA1 PHE 447 HB3 0.03 0.04 -0.20 -0.04 3.06 2.89 1d0aA1 PHE 447 HD2 -0.00 -0.00 -0.55 -0.04 7.28 6.68 1d0aA1 PHE 447 HE2 0.09 -0.01 -0.11 -0.04 7.38 7.30 1d0aA1 PHE 447 HZ 0.10 0.01 -0.06 -0.04 7.32 7.33 1d0aA1 ARG 448 H 0.17 0.20 0.16 -0.55 8.46 8.44 1d0aA1 ARG 448 HA -0.02 0.17 0.82 -0.75 4.34 4.54 1d0aA1 ARG 448 HB2 0.01 -0.04 0.10 -0.04 1.90 1.93 1d0aA1 ARG 448 HB3 -0.04 0.12 -0.00 -0.04 1.80 1.83 1d0aA1 ARG 448 HG2 -0.06 0.01 -0.02 -0.04 1.67 1.56 1d0aA1 ARG 448 HG3 -0.01 -0.07 -0.14 -0.04 1.67 1.41 1d0aA1 ARG 448 HD2 -0.02 -0.01 -0.01 -0.04 3.22 3.14 1d0aA1 ARG 448 HD3 -0.04 0.06 -0.01 -0.04 3.22 3.19 1d0aA1 PRO 449 HA -0.65 -0.04 0.35 -0.51 4.44 3.58 1d0aA1 PRO 449 HB2 -0.35 0.07 0.00 -0.04 2.28 1.96 1d0aA1 PRO 449 HB3 -1.54 0.06 -0.05 -0.04 2.02 0.45 1d0aA1 PRO 449 HG2 -0.05 -0.09 -0.11 -0.04 2.03 1.73 1d0aA1 PRO 449 HG3 0.03 0.01 -0.04 -0.04 2.03 1.99 1d0aA1 PRO 449 HD2 -0.16 0.07 -0.15 -0.04 3.68 3.40 1d0aA1 PRO 449 HD3 -0.08 0.20 -0.04 -0.04 3.65 3.68 1d0aA1 ASP 450 H -0.40 0.13 0.09 -0.55 8.40 7.67 1d0aA1 ASP 450 HA -0.04 0.14 0.70 -0.75 4.63 4.68 1d0aA1 ASP 450 HB2 0.02 0.10 0.13 -0.04 2.71 2.92 1d0aA1 ASP 450 HB3 0.15 -0.04 0.24 -0.04 2.70 3.01 1d0aA1 VAL 451 H -0.03 0.33 0.04 -0.55 8.24 8.03 1d0aA1 VAL 451 HA 0.08 0.14 0.21 -0.75 4.13 3.82 1d0aA1 VAL 451 HB 0.02 -0.06 0.03 -0.04 2.12 2.08 1d0aA1 VAL 451 HG13 0.06 0.01 -0.03 -0.04 0.97 0.97 1d0aA1 VAL 451 HG23 -0.02 0.06 -0.01 -0.04 0.95 0.94 1d0aA1 THR 452 H 0.07 -0.04 -0.55 -0.55 8.28 7.21 1d0aA1 THR 452 HA 0.08 0.22 0.72 -0.75 4.39 4.65 1d0aA1 THR 452 HB 0.05 0.01 0.08 -0.04 4.32 4.41 1d0aA1 THR 452 HG23 0.04 -0.00 -0.07 -0.04 1.22 1.14 1d0aA1 SER 453 H 0.17 0.59 -0.06 -0.55 8.46 8.61 1d0aA1 SER 453 HA 0.09 0.07 0.60 -0.75 4.49 4.49 1d0aA1 SER 453 HB2 0.17 -0.01 0.14 -0.04 3.95 4.20 1d0aA1 SER 453 HB3 0.42 0.14 0.16 -0.04 3.93 4.61 1d0aA1 SER 454 H 0.04 0.16 0.20 -0.55 8.46 8.31 1d0aA1 SER 454 HA 0.04 0.14 0.40 -0.75 4.49 4.32 1d0aA1 SER 454 HB2 -0.02 0.02 0.10 -0.04 3.95 4.01 1d0aA1 SER 454 HB3 0.00 0.06 0.14 -0.04 3.93 4.09 1d0aA1 SER 455 H -0.01 -0.01 -0.35 -0.55 8.46 7.54 1d0aA1 SER 455 HA -0.21 0.02 0.40 -0.75 4.49 3.95 1d0aA1 SER 455 HB2 -0.38 -0.08 -0.05 -0.04 3.95 3.41 1d0aA1 SER 455 HB3 -0.65 0.07 0.00 -0.04 3.93 3.31 1d0aA1 PHE 456 H 0.18 0.37 -0.48 -0.55 8.34 7.86 1d0aA1 PHE 456 HA 0.21 0.25 1.03 -0.75 4.62 5.36 1d0aA1 PHE 456 HB2 0.20 0.09 -0.06 -0.04 3.15 3.34 1d0aA1 PHE 456 HB3 0.35 0.05 0.18 -0.04 3.06 3.60 1d0aA1 PHE 456 HD2 0.29 0.07 -0.07 -0.04 7.28 7.53 1d0aA1 PHE 456 HE2 0.26 -0.02 -0.07 -0.04 7.38 7.51 1d0aA1 PHE 456 HZ 0.09 0.00 -0.12 -0.04 7.32 7.25 1d0aA1 GLN 457 H 0.10 0.29 -0.18 -0.55 8.47 8.13 1d0aA1 GLN 457 HA 0.25 0.06 0.64 -0.75 4.36 4.55 1d0aA1 GLN 457 HB2 -0.02 0.05 -0.03 -0.04 2.15 2.11 1d0aA1 GLN 457 HB3 0.01 -0.04 0.08 -0.04 2.02 2.03 1d0aA1 GLN 457 HG2 0.09 -0.01 0.01 -0.04 2.40 2.45 1d0aA1 GLN 457 HG3 0.04 -0.05 -0.04 -0.04 2.39 2.31 1d0aA1 GLN 457 HE21 0.16 0.37 -0.06 -0.04 6.97 7.40 1d0aA1 GLN 457 HE22 0.17 0.33 -0.32 -0.04 7.69 7.83 1d0aA1 ARG 458 H -0.22 0.08 0.08 -0.55 8.46 7.84 1d0aA1 ARG 458 HA -2.03 0.10 0.38 -0.75 4.34 2.03 1d0aA1 ARG 458 HB2 -1.64 0.01 0.05 -0.04 1.90 0.27 1d0aA1 ARG 458 HB3 -0.55 -0.06 0.07 -0.04 1.80 1.22 1d0aA1 ARG 458 HG2 -0.54 0.14 -0.31 -0.04 1.67 0.92 1d0aA1 ARG 458 HG3 -1.20 -0.01 -0.02 -0.04 1.67 0.39 1d0aA1 ARG 458 HD2 -0.43 0.08 -0.10 -0.04 3.22 2.73 1d0aA1 ARG 458 HD3 -0.29 -0.05 -0.08 -0.04 3.22 2.75 1d0aA1 PRO 459 HA -0.19 -0.09 0.33 -0.51 4.44 3.98 1d0aA1 PRO 459 HB2 -0.16 -0.05 -0.06 -0.04 2.28 1.97 1d0aA1 PRO 459 HB3 -0.14 0.05 -0.21 -0.04 2.02 1.68 1d0aA1 PRO 459 HG2 -0.07 0.15 -0.45 -0.04 2.03 1.62 1d0aA1 PRO 459 HG3 -0.15 0.11 -0.13 -0.04 2.03 1.81 1d0aA1 PRO 459 HD2 -0.55 0.01 0.13 -0.04 3.68 3.23 1d0aA1 PRO 459 HD3 -0.98 0.15 0.19 -0.04 3.65 2.96 1d0aA1 VAL 460 H -0.13 -0.04 0.15 -0.55 8.24 7.68 1d0aA1 VAL 460 HA -0.11 0.18 0.75 -0.75 4.13 4.20 1d0aA1 VAL 460 HB -0.08 -0.08 0.09 -0.04 2.12 2.01 1d0aA1 VAL 460 HG13 -0.06 -0.01 -0.06 -0.04 0.97 0.80 1d0aA1 VAL 460 HG23 -0.10 0.04 -0.04 -0.04 0.95 0.81 1d0aA1 ASN 461 H -0.10 -0.07 0.06 -0.55 8.53 7.87 1d0aA1 ASN 461 HA -0.07 0.18 0.66 -0.75 4.76 4.78 1d0aA1 ASN 461 HB2 -0.08 0.13 0.05 -0.04 2.88 2.94 1d0aA1 ASN 461 HB3 -0.07 -0.11 0.17 -0.04 2.79 2.74 1d0aA1 ASN 461 HD21 -0.05 0.00 -0.01 -0.04 7.03 6.94 1d0aA1 ASN 461 HD22 -0.06 0.05 0.02 -0.04 7.74 7.71 1d0aA1 ASP 462 H -0.08 0.11 0.12 -0.55 8.40 8.01 1d0aA1 ASP 462 HA -0.09 0.11 0.37 -0.75 4.63 4.26 1d0aA1 ASP 462 HB2 -0.09 -0.01 0.13 -0.04 2.71 2.69 1d0aA1 ASP 462 HB3 -0.13 -0.01 0.06 -0.04 2.70 2.58 1d0aA1 MET 463 H -0.11 0.11 -0.14 -0.55 8.47 7.79 1d0aA1 MET 463 HA -0.15 0.19 0.78 -0.75 4.52 4.59 1d0aA1 MET 463 HB2 -0.14 -0.07 -0.09 -0.04 2.15 1.81 1d0aA1 MET 463 HB3 -0.14 0.11 -0.06 -0.04 2.03 1.90 1d0aA1 MET 463 HG2 -0.24 0.07 -0.15 -0.04 2.63 2.27 1d0aA1 MET 463 HG3 -0.23 -0.13 -0.51 -0.04 2.56 1.64 1d0aA1 MET 463 HE3 -0.67 0.00 -0.12 -0.04 2.10 1.27 1d0aA1 ASN 464 H -0.15 0.56 0.19 -0.55 8.53 8.58 1d0aA1 ASN 464 HA -0.11 0.03 0.62 -0.75 4.76 4.54 1d0aA1 ASN 464 HB2 -0.19 0.05 0.16 -0.04 2.88 2.86 1d0aA1 ASN 464 HB3 -0.15 -0.12 0.16 -0.04 2.79 2.65 1d0aA1 ASN 464 HD21 -0.09 0.34 -0.10 -0.04 7.03 7.13 1d0aA1 ASN 464 HD22 -0.11 0.19 -0.02 -0.04 7.74 7.75 1d0aA1 ILE 465 H -0.10 0.07 0.06 -0.55 8.25 7.73 1d0aA1 ILE 465 HA -0.07 0.03 0.40 -0.75 4.18 3.79 1d0aA1 ILE 465 HB -0.09 -0.09 0.04 -0.04 1.89 1.71 1d0aA1 ILE 465 HG12 -0.07 -0.03 0.06 -0.04 1.49 1.41 1d0aA1 ILE 465 HG13 -0.05 -0.03 0.02 -0.04 1.21 1.10 1d0aA1 ILE 465 HG23 -0.09 0.08 -0.04 -0.04 0.93 0.83 1d0aA1 ILE 465 HD13 -0.05 0.02 -0.01 -0.04 0.88 0.79 1d0aA1 ALA 466 H -0.09 0.04 0.12 -0.55 8.40 7.92 1d0aA1 ALA 466 HA -0.06 0.25 0.49 -0.75 4.34 4.27 1d0aA1 ALA 466 HB3 -0.04 -0.03 -0.08 -0.04 1.41 1.21 1d0aA1 SER 467 H 0.14 0.70 0.35 -0.55 8.46 9.10 1d0aA1 SER 467 HA 0.16 0.07 0.69 -0.75 4.49 4.66 1d0aA1 SER 467 HB2 -0.05 0.07 -0.19 -0.04 3.95 3.73 1d0aA1 SER 467 HB3 0.01 0.03 0.02 -0.04 3.93 3.94 1d0aA1 GLY 468 H 0.23 0.19 0.04 -0.55 8.43 8.34 1d0aA1 GLY 468 HA2 -0.19 0.08 0.35 -0.51 4.01 3.74 1d0aA1 GLY 468 HA3 0.09 0.06 0.67 -0.51 4.01 4.32 1d0aA1 CYS 469 H -0.38 0.77 0.21 -0.55 8.50 8.56 1d0aA1 CYS 469 HA -0.05 0.23 0.98 -0.75 4.58 4.99 1d0aA1 CYS 469 HB2 0.03 -0.04 0.22 -0.04 2.97 3.14 1d0aA1 CYS 469 HB3 0.17 0.03 -0.05 -0.04 2.97 3.08 1d0aA1 PRO 470 HA -0.14 0.02 0.46 -0.51 4.44 4.28 1d0aA1 PRO 470 HB2 -0.00 -0.01 0.02 -0.04 2.28 2.25 1d0aA1 PRO 470 HB3 0.16 0.01 0.04 -0.04 2.02 2.19 1d0aA1 PRO 470 HG2 -0.03 0.03 0.05 -0.04 2.03 2.04 1d0aA1 PRO 470 HG3 0.03 0.05 0.05 -0.04 2.03 2.12 1d0aA1 PRO 470 HD2 -0.02 0.24 0.25 -0.04 3.68 4.11 1d0aA1 PRO 470 HD3 0.08 0.09 -0.07 -0.04 3.65 3.71 1d0aA1 LEU 471 H -0.03 0.13 -0.33 -0.55 8.37 7.59 1d0aA1 LEU 471 HA -0.17 0.18 0.70 -0.75 4.35 4.32 1d0aA1 LEU 471 HB2 -0.06 0.01 0.06 -0.04 1.64 1.60 1d0aA1 LEU 471 HB3 -0.23 0.04 0.06 -0.04 1.64 1.47 1d0aA1 LEU 471 HG -0.14 -0.13 -0.25 -0.04 1.64 1.08 1d0aA1 LEU 471 HD13 -0.11 0.01 -0.06 -0.04 0.93 0.73 1d0aA1 LEU 471 HD23 -0.61 0.07 -0.31 -0.04 0.89 0.00 1d0aA1 PHE 472 H 0.17 0.32 -0.30 -0.55 8.34 7.98 1d0aA1 PHE 472 HA 0.01 0.02 0.35 -0.75 4.62 4.25 1d0aA1 PHE 472 HB2 -0.06 0.02 0.16 -0.04 3.15 3.23 1d0aA1 PHE 472 HB3 -0.01 0.18 0.07 -0.04 3.06 3.26 1d0aA1 PHE 472 HD2 0.00 -0.01 -0.14 -0.04 7.28 7.08 1d0aA1 PHE 472 HE2 0.01 0.01 -0.22 -0.04 7.38 7.14 1d0aA1 PHE 472 HZ 0.03 -0.02 -0.43 -0.04 7.32 6.86 1d0aA1 CYS 473 H 0.18 0.34 0.00 -0.55 8.50 8.47 1d0aA1 CYS 473 HA -0.14 0.21 0.69 -0.75 4.58 4.59 1d0aA1 CYS 473 HB2 -0.33 0.08 -0.24 -0.04 2.97 2.43 1d0aA1 CYS 473 HB3 0.00 -0.07 -0.03 -0.04 2.97 2.84 1d0aA1 PRO 474 HA -0.74 0.22 0.57 -0.51 4.44 3.99 1d0aA1 PRO 474 HB2 -0.17 -0.18 0.15 -0.04 2.28 2.04 1d0aA1 PRO 474 HB3 -0.32 0.11 0.14 -0.04 2.02 1.91 1d0aA1 PRO 474 HG2 -0.13 0.06 0.09 -0.04 2.03 2.01 1d0aA1 PRO 474 HG3 -0.33 0.10 0.04 -0.04 2.03 1.80 1d0aA1 PRO 474 HD2 -0.16 0.05 0.21 -0.04 3.68 3.74 1d0aA1 PRO 474 HD3 -0.12 0.25 0.16 -0.04 3.65 3.90 1d0aA1 VAL 475 H -0.14 0.77 0.35 -0.55 8.24 8.67 1d0aA1 VAL 475 HA 0.01 0.02 0.21 -0.75 4.13 3.61 1d0aA1 VAL 475 HB -0.01 0.04 -0.00 -0.04 2.12 2.10 1d0aA1 VAL 475 HG13 0.03 -0.01 -0.12 -0.04 0.97 0.83 1d0aA1 VAL 475 HG23 0.04 0.04 -0.43 -0.04 0.95 0.55 1d0aA1 SER 476 H -0.08 0.02 -0.41 -0.55 8.46 7.45 1d0aA1 SER 476 HA 0.00 0.08 0.43 -0.75 4.49 4.24 1d0aA1 SER 476 HB2 -0.01 0.01 0.01 -0.04 3.95 3.91 1d0aA1 SER 476 HB3 -0.03 0.01 0.05 -0.04 3.93 3.92 1d0aA1 LYS 477 H -0.06 0.07 -0.18 -0.55 8.42 7.69 1d0aA1 LYS 477 HA 0.02 -0.02 0.37 -0.75 4.32 3.94 1d0aA1 LYS 477 HB2 -0.07 -0.06 0.13 -0.04 1.87 1.84 1d0aA1 LYS 477 HB3 -0.12 0.01 0.12 -0.04 1.79 1.77 1d0aA1 LYS 477 HG2 0.05 -0.03 -0.17 -0.04 1.46 1.28 1d0aA1 LYS 477 HG3 0.06 -0.03 0.03 -0.04 1.46 1.48 1d0aA1 LYS 477 HD2 -0.06 -0.00 0.04 -0.04 1.69 1.63 1d0aA1 LYS 477 HD3 -0.19 -0.00 0.02 -0.04 1.68 1.48 1d0aA1 LYS 477 HE2 0.15 -0.01 -0.03 -0.04 2.99 3.06 1d0aA1 LYS 477 HE3 0.07 -0.02 -0.00 -0.04 2.99 2.99 1d0aA1 MET 478 H -0.07 0.21 -0.19 -0.55 8.47 7.87 1d0aA1 MET 478 HA 0.15 -0.00 0.32 -0.75 4.52 4.24 1d0aA1 MET 478 HB2 -0.08 -0.09 0.07 -0.04 2.15 2.00 1d0aA1 MET 478 HB3 -0.21 -0.03 -0.01 -0.04 2.03 1.75 1d0aA1 MET 478 HG2 -0.01 0.09 -0.19 -0.04 2.63 2.49 1d0aA1 MET 478 HG3 0.09 0.14 -0.23 -0.04 2.56 2.51 1d0aA1 MET 478 HE3 -0.12 -0.03 -0.05 -0.04 2.10 1.85 1d0aA1 GLU 479 H -0.00 -0.00 -0.02 -0.55 8.60 8.02 1d0aA1 GLU 479 HA 0.26 -0.08 0.29 -0.75 4.29 4.02 1d0aA1 ALA 480 H 0.07 0.20 0.24 -0.55 8.40 8.36 1d0aA1 ALA 480 HA 0.05 -0.11 0.36 -0.75 4.34 3.89 1d0aA1 ALA 480 HB3 0.03 0.02 0.19 -0.04 1.41 1.61 1d0aA1 LYS 481 H 0.03 0.17 -0.07 -0.55 8.42 8.00 1d0aA1 LYS 481 HA 0.02 0.20 0.92 -0.75 4.32 4.71 1d0aA1 ASN 482 H -0.00 0.02 0.16 -0.55 8.53 8.16 1d0aA1 ASN 482 HA -0.05 -0.01 0.37 -0.75 4.76 4.32 1d0aA1 ASN 482 HB2 0.12 0.22 -0.08 -0.04 2.88 3.10 1d0aA1 ASN 482 HB3 -0.08 -0.27 0.19 -0.04 2.79 2.60 1d0aA1 ASN 482 HD21 0.08 -0.03 0.05 -0.04 7.03 7.09 1d0aA1 ASN 482 HD22 0.13 -0.11 0.04 -0.04 7.74 7.76 1d0aA1 SER 483 H -0.35 0.10 0.12 -0.55 8.46 7.79 1d0aA1 SER 483 HA -0.12 0.36 0.81 -0.75 4.49 4.79 1d0aA1 SER 483 HB2 -0.32 -0.10 0.02 -0.04 3.95 3.52 1d0aA1 SER 483 HB3 -0.15 -0.00 0.00 -0.04 3.93 3.74 1d0aA1 TYR 484 H -0.11 0.21 -0.12 -0.55 8.29 7.73 1d0aA1 TYR 484 HA -0.01 0.15 0.81 -0.75 4.56 4.76 1d0aA1 TYR 484 HB2 -0.09 0.01 0.05 -0.04 3.06 2.99 1d0aA1 TYR 484 HB3 -0.07 -0.00 0.01 -0.04 2.98 2.88 1d0aA1 TYR 484 HD2 -0.00 0.19 -0.25 -0.04 7.15 7.05 1d0aA1 TYR 484 HE2 0.00 0.03 -0.05 -0.04 6.85 6.79 1d0aA1 VAL 485 H -0.01 0.24 -0.05 -0.55 8.24 7.87 1d0aA1 VAL 485 HA -0.18 0.27 0.79 -0.75 4.13 4.25 1d0aA1 VAL 485 HB -0.07 0.24 0.09 -0.04 2.12 2.34 1d0aA1 VAL 485 HG13 -0.08 -0.04 -0.17 -0.04 0.97 0.63 1d0aA1 VAL 485 HG23 -0.52 -0.03 -0.08 -0.04 0.95 0.28 1d0aA1 ARG 486 H -0.04 0.62 0.24 -0.55 8.46 8.73 1d0aA1 ARG 486 HA -0.00 0.12 0.76 -0.75 4.34 4.46 1d0aA1 ARG 486 HB2 -0.00 0.07 -0.23 -0.04 1.90 1.70 1d0aA1 ARG 486 HB3 0.04 0.04 0.01 -0.04 1.80 1.85 1d0aA1 ARG 486 HG2 0.02 -0.02 -0.19 -0.04 1.67 1.44 1d0aA1 ARG 486 HG3 0.00 -0.02 0.05 -0.04 1.67 1.66 1d0aA1 ARG 486 HD2 0.02 0.00 -0.04 -0.04 3.22 3.17 1d0aA1 ARG 486 HD3 0.00 -0.03 -0.02 -0.04 3.22 3.13 1d0aA1 ASP 487 H 0.01 0.20 0.13 -0.55 8.40 8.19 1d0aA1 ASP 487 HA 0.01 0.04 0.34 -0.75 4.63 4.27 1d0aA1 ASP 487 HB2 0.03 0.19 -0.07 -0.04 2.71 2.82 1d0aA1 ASP 487 HB3 0.02 -0.00 0.22 -0.04 2.70 2.89 1d0aA1 ASP 488 H 0.02 0.07 -0.30 -0.55 8.40 7.64 1d0aA1 ASP 488 HA 0.07 0.04 0.22 -0.75 4.63 4.20 1d0aA1 ASP 488 HB2 0.04 0.01 -0.12 -0.04 2.71 2.59 1d0aA1 ASP 488 HB3 0.03 0.17 0.06 -0.04 2.70 2.92 1d0aA1 ALA 489 H -0.05 0.24 -0.18 -0.55 8.40 7.87 1d0aA1 ALA 489 HA -0.09 0.24 0.87 -0.75 4.34 4.61 1d0aA1 ALA 489 HB3 -0.16 0.02 -0.08 -0.04 1.41 1.14 1d0aA1 ILE 490 H -0.30 0.46 0.33 -0.55 8.25 8.19 1d0aA1 ILE 490 HA -0.10 0.37 1.01 -0.75 4.18 4.71 1d0aA1 ILE 490 HB -0.15 0.01 0.07 -0.04 1.89 1.77 1d0aA1 ILE 490 HG12 -0.21 0.05 0.08 -0.04 1.49 1.37 1d0aA1 ILE 490 HG13 -0.28 -0.03 -0.25 -0.04 1.21 0.62 1d0aA1 ILE 490 HG23 -0.66 0.01 -0.23 -0.04 0.93 0.00 1d0aA1 ILE 490 HD13 -0.13 -0.01 -0.10 -0.04 0.88 0.60 1d0aA1 PHE 491 H 0.16 0.28 0.22 -0.55 8.34 8.45 1d0aA1 PHE 491 HA -0.09 0.32 1.08 -0.75 4.62 5.17 1d0aA1 PHE 491 HB2 -0.03 -0.05 0.10 -0.04 3.15 3.13 1d0aA1 PHE 491 HB3 -0.04 0.03 -0.11 -0.04 3.06 2.89 1d0aA1 PHE 491 HD2 -0.04 0.02 -0.16 -0.04 7.28 7.05 1d0aA1 PHE 491 HE2 -0.03 0.03 -0.11 -0.04 7.38 7.23 1d0aA1 PHE 491 HZ -0.02 0.01 -0.09 -0.04 7.32 7.18 1d0aA1 ILE 492 H 0.03 0.71 0.32 -0.55 8.25 8.76 1d0aA1 ILE 492 HA 0.10 0.24 1.04 -0.75 4.18 4.80 1d0aA1 ILE 492 HB 0.25 -0.01 0.15 -0.04 1.89 2.23 1d0aA1 ILE 492 HG12 -0.17 -0.04 -0.14 -0.04 1.49 1.10 1d0aA1 ILE 492 HG13 -0.13 -0.02 -0.08 -0.04 1.21 0.94 1d0aA1 ILE 492 HG23 0.21 0.01 -0.14 -0.04 0.93 0.96 1d0aA1 ILE 492 HD13 0.04 0.00 -0.05 -0.04 0.88 0.83 1d0aA1 LYS 493 H 0.10 0.62 0.35 -0.55 8.42 8.94 1d0aA1 LYS 493 HA 0.04 0.35 1.25 -0.75 4.32 5.21 1d0aA1 LYS 493 HB2 -0.01 -0.05 -0.12 -0.04 1.87 1.65 1d0aA1 LYS 493 HB3 0.00 -0.07 0.01 -0.04 1.79 1.69 1d0aA1 LYS 493 HG2 -0.00 -0.00 -0.30 -0.04 1.46 1.12 1d0aA1 LYS 493 HG3 -0.03 0.11 -0.01 -0.04 1.46 1.50 1d0aA1 LYS 493 HD2 -0.06 -0.02 -0.11 -0.04 1.69 1.45 1d0aA1 LYS 493 HD3 -0.06 -0.04 -0.14 -0.04 1.68 1.40 1d0aA1 LYS 493 HE2 -0.01 0.00 -0.15 -0.04 2.99 2.79 1d0aA1 LYS 493 HE3 -0.03 0.01 -0.13 -0.04 2.99 2.81 1d0aA1 ALA 494 H 0.02 0.73 0.41 -0.55 8.40 9.01 1d0aA1 ALA 494 HA 0.07 0.33 1.11 -0.75 4.34 5.10 1d0aA1 ALA 494 HB3 0.12 -0.02 -0.03 -0.04 1.41 1.44 1d0aA1 ILE 495 H 0.03 0.65 0.32 -0.55 8.25 8.70 1d0aA1 ILE 495 HA 0.06 0.27 1.03 -0.75 4.18 4.79 1d0aA1 ILE 495 HB 0.00 -0.08 0.13 -0.04 1.89 1.90 1d0aA1 ILE 495 HG12 0.01 0.05 -0.10 -0.04 1.49 1.42 1d0aA1 ILE 495 HG13 0.01 -0.08 -0.53 -0.04 1.21 0.57 1d0aA1 ILE 495 HG23 0.02 -0.00 -0.19 -0.04 0.93 0.72 1d0aA1 ILE 495 HD13 0.01 -0.01 -0.12 -0.04 0.88 0.72 1d0aA1 VAL 496 H 0.14 0.79 0.26 -0.55 8.24 8.88 1d0aA1 VAL 496 HA 0.01 0.17 0.97 -0.75 4.13 4.53 1d0aA1 VAL 496 HB 0.22 -0.04 0.15 -0.04 2.12 2.41 1d0aA1 VAL 496 HG13 0.19 0.04 -0.15 -0.04 0.97 1.00 1d0aA1 VAL 496 HG23 0.33 -0.00 -0.12 -0.04 0.95 1.12 1d0aA1 ASP 497 H -0.05 0.63 0.26 -0.55 8.40 8.69 1d0aA1 ASP 497 HA -0.00 0.01 0.48 -0.75 4.63 4.36 1d0aA1 ASP 497 HB2 -0.05 0.05 0.12 -0.04 2.71 2.79 1d0aA1 ASP 497 HB3 -0.07 -0.08 0.25 -0.04 2.70 2.76 1d0aA1 LEU 498 H 0.01 0.12 0.20 -0.55 8.37 8.15 1d0aA1 LEU 498 HA 0.01 0.24 0.78 -0.75 4.35 4.62 1d0aA1 LEU 498 HB2 0.03 -0.05 0.11 -0.04 1.64 1.69 1d0aA1 LEU 498 HB3 0.05 0.02 0.19 -0.04 1.64 1.85 1d0aA1 LEU 498 HG 0.06 0.07 0.08 -0.04 1.64 1.81 1d0aA1 LEU 498 HD13 0.08 0.03 0.06 -0.04 0.93 1.06 1d0aA1 LEU 498 HD23 0.11 -0.00 -0.16 -0.04 0.89 0.80 1d0aA1 THR 499 H -0.03 0.04 -0.22 -0.55 8.28 7.53 1d0aA1 THR 499 HA -0.01 0.01 0.43 -0.75 4.39 4.06 1d0aA1 THR 499 HB -0.05 0.03 0.11 -0.04 4.32 4.37 1d0aA1 THR 499 HG23 -0.03 0.01 -0.08 -0.04 1.22 1.08 1d0aA1 GLY 500 H -0.01 0.11 0.20 -0.55 8.43 8.18 1d0aA1 GLY 500 HA2 -0.02 -0.01 0.36 -0.51 4.01 3.82 1d0aA1 GLY 500 HA3 -0.04 0.20 0.67 -0.51 4.01 4.33 1d0aA1 LEU 501 H -0.00 0.59 -0.30 -0.55 8.37 8.11 1d0aA1 LEU 501 HA 0.01 0.21 0.66 -0.75 4.35 4.48 1d0aA1 LEU 501 HB2 0.04 0.09 0.07 -0.04 1.64 1.80 1d0aA1 LEU 501 HB3 0.05 -0.05 0.02 -0.04 1.64 1.63 1d0aA1 LEU 501 HG -0.00 0.08 -0.30 -0.04 1.64 1.37 1d0aA1 LEU 501 HD13 0.13 -0.02 -0.03 -0.04 0.93 0.96 1d0aA1 LEU 501 HD23 0.06 0.02 -0.15 -0.04 0.89 0.78