============================================================================= 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 -24.474 62.320 90.155 -99.200 -91.000 PHE 21 1.000 -19.789 70.584 95.571 -99.200 -91.000 TRP 23 1.040 -15.317 74.111 96.241 -99.200 -91.000 TRP6 23 1.020 -15.659 76.297 95.425 -99.200 -91.000 PHE 28 1.000 -9.482 81.528 103.203 -99.200 -91.000 PHE 44 1.000 -16.581 79.404 86.969 -99.200 -91.000 PHE 48 1.000 -23.952 71.511 93.676 -99.200 -91.000 TYR 49 0.840 -24.435 66.464 87.707 -99.200 -91.000 TYR 53 0.840 -29.660 59.385 84.545 -99.200 -91.000 TYR 55 0.840 -33.361 71.509 87.363 -99.200 -91.000 TYR 62 0.840 -16.394 87.005 92.079 -99.200 -91.000 HIS 73 0.900 -19.493 91.978 103.149 -99.200 -91.000 PHE 77 1.000 -21.935 86.186 93.061 -99.200 -91.000 PHE 78 1.000 -27.635 77.170 92.084 -99.200 -91.000 TRP 91 1.040 -34.942 73.801 81.677 -99.200 -91.000 TRP6 91 1.020 -33.021 74.229 82.986 -99.200 -91.000 PHE 93 1.000 -32.348 75.554 89.955 -99.200 -91.000 HIS 109 0.900 -21.919 75.352 110.498 -99.200 -91.000 PHE 114 1.000 -30.108 82.016 95.459 -99.200 -91.000 PHE 123 1.000 -31.854 81.612 89.310 -99.200 -91.000 PHE 139 1.000 -22.190 82.766 102.266 -99.200 -91.000 TYR 151 0.840 -17.173 81.317 110.285 -99.200 -91.000 PHE 158 1.000 -13.900 71.485 104.930 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d0jE1 ALA 334 HA 0.00 -0.04 0.20 -0.75 4.34 3.75 1d0jE1 ALA 334 HB3 0.00 0.03 0.02 -0.04 1.41 1.43 1d0jE1 MET 335 H 0.01 0.31 0.12 -0.55 8.47 8.36 1d0jE1 MET 335 HA 0.01 0.08 0.41 -0.75 4.52 4.26 1d0jE1 ALA 336 H 0.01 0.16 -0.16 -0.55 8.40 7.86 1d0jE1 ALA 336 HA 0.01 0.10 0.41 -0.75 4.34 4.11 1d0jE1 ALA 336 HB3 0.01 0.02 0.06 -0.04 1.41 1.46 1d0jE1 ASP 337 H 0.01 0.13 -0.12 -0.55 8.40 7.87 1d0jE1 ASP 337 HA 0.01 0.05 0.40 -0.75 4.63 4.33 1d0jE1 LEU 338 H 0.01 0.47 -0.46 -0.55 8.37 7.84 1d0jE1 LEU 338 HA 0.01 0.02 0.45 -0.75 4.35 4.08 1d0jE1 LEU 338 HB2 0.01 0.04 0.07 -0.04 1.64 1.71 1d0jE1 LEU 338 HB3 0.01 0.11 0.14 -0.04 1.64 1.86 1d0jE1 LEU 338 HG 0.01 -0.01 -0.13 -0.04 1.64 1.48 1d0jE1 LEU 338 HD13 0.01 -0.02 0.06 -0.04 0.93 0.94 1d0jE1 LEU 338 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.83 1d0jE1 GLU 339 H 0.01 0.51 -0.09 -0.55 8.60 8.49 1d0jE1 GLU 339 HA 0.02 0.03 0.55 -0.75 4.29 4.13 1d0jE1 GLN 340 H 0.02 0.35 -0.27 -0.55 8.47 8.02 1d0jE1 GLN 340 HA 0.02 0.04 0.48 -0.75 4.36 4.16 1d0jE1 LYS 341 H 0.01 0.56 0.03 -0.55 8.42 8.48 1d0jE1 LYS 341 HA 0.02 0.00 0.37 -0.75 4.32 3.96 1d0jE1 VAL 342 H 0.02 0.34 -0.45 -0.55 8.24 7.61 1d0jE1 VAL 342 HA 0.03 0.02 0.43 -0.75 4.13 3.86 1d0jE1 VAL 342 HB 0.03 0.12 0.17 -0.04 2.12 2.39 1d0jE1 VAL 342 HG13 0.03 -0.02 -0.08 -0.04 0.97 0.86 1d0jE1 VAL 342 HG23 0.02 0.09 0.09 -0.04 0.95 1.12 1d0jE1 LEU 343 H 0.04 0.48 -0.05 -0.55 8.37 8.29 1d0jE1 LEU 343 HA 0.05 0.03 0.50 -0.75 4.35 4.17 1d0jE1 LEU 343 HB2 0.04 0.12 0.24 -0.04 1.64 2.01 1d0jE1 LEU 343 HB3 0.06 -0.03 0.03 -0.04 1.64 1.65 1d0jE1 LEU 343 HG 0.05 -0.04 0.07 -0.04 1.64 1.69 1d0jE1 LEU 343 HD13 0.04 0.13 0.09 -0.04 0.93 1.14 1d0jE1 LEU 343 HD23 0.04 -0.02 0.02 -0.04 0.89 0.90 1d0jE1 GLU 344 H 0.04 0.56 -0.13 -0.55 8.60 8.52 1d0jE1 GLU 344 HA 0.05 0.01 0.49 -0.75 4.29 4.08 1d0jE1 MET 345 H 0.05 0.59 -0.02 -0.55 8.47 8.56 1d0jE1 MET 345 HA 0.10 -0.02 0.41 -0.75 4.52 4.25 1d0jE1 MET 345 HB2 0.06 0.11 0.18 -0.04 2.15 2.45 1d0jE1 MET 345 HB3 0.07 -0.05 0.03 -0.04 2.03 2.04 1d0jE1 MET 345 HG2 0.06 -0.08 0.07 -0.04 2.63 2.64 1d0jE1 MET 345 HG3 0.05 0.38 0.15 -0.04 2.56 3.10 1d0jE1 MET 345 HE3 0.04 -0.01 -0.01 -0.04 2.10 2.09 1d0jE1 GLU 346 H 0.06 0.55 -0.20 -0.55 8.60 8.47 1d0jE1 GLU 346 HA 0.07 -0.04 0.41 -0.75 4.29 3.97 1d0jE1 GLU 346 HB2 0.05 0.08 0.18 -0.04 2.09 2.36 1d0jE1 GLU 346 HB3 0.07 0.16 0.21 -0.04 1.99 2.38 1d0jE1 GLU 346 HG2 0.06 0.01 -0.04 -0.04 2.34 2.33 1d0jE1 GLU 346 HG3 0.05 -0.05 0.09 -0.04 2.34 2.39 1d0jE1 ALA 347 H 0.10 0.32 -0.33 -0.55 8.40 7.94 1d0jE1 ALA 347 HA 0.12 0.08 0.78 -0.75 4.34 4.56 1d0jE1 ALA 347 HB3 0.17 -0.05 0.14 -0.04 1.41 1.63 1d0jE1 SER 348 H 0.12 0.40 0.07 -0.55 8.46 8.50 1d0jE1 SER 348 HA 0.15 0.19 0.55 -0.75 4.49 4.63 1d0jE1 SER 348 HB2 0.01 -0.13 0.06 -0.04 3.95 3.85 1d0jE1 SER 348 HB3 0.12 -0.01 0.12 -0.04 3.93 4.12 1d0jE1 THR 349 H 0.08 0.13 0.41 -0.55 8.28 8.35 1d0jE1 THR 349 HA 0.16 0.20 0.84 -0.75 4.39 4.83 1d0jE1 THR 349 HB 0.15 -0.13 0.17 -0.04 4.32 4.48 1d0jE1 THR 349 HG23 0.14 0.08 -0.03 -0.04 1.22 1.37 1d0jE1 TYR 350 H 0.28 0.18 0.09 -0.55 8.29 8.29 1d0jE1 TYR 350 HA 0.22 0.27 1.03 -0.75 4.56 5.32 1d0jE1 TYR 350 HB2 0.01 0.02 0.01 -0.04 3.06 3.06 1d0jE1 TYR 350 HB3 -0.00 -0.19 -0.28 -0.04 2.98 2.47 1d0jE1 TYR 350 HD2 -0.10 0.09 -0.19 -0.04 7.15 6.91 1d0jE1 TYR 350 HE2 -0.46 0.10 -0.08 -0.04 6.85 6.36 1d0jE1 ASP 351 H 0.20 0.08 -0.02 -0.55 8.40 8.11 1d0jE1 ASP 351 HA 0.14 0.31 0.71 -0.75 4.63 5.04 1d0jE1 ASP 351 HB2 0.09 0.03 0.19 -0.04 2.71 2.98 1d0jE1 ASP 351 HB3 0.11 0.03 -0.08 -0.04 2.70 2.71 1d0jE1 GLY 352 H 0.24 0.55 0.11 -0.55 8.43 8.79 1d0jE1 GLY 352 HA2 0.34 0.01 0.15 -0.51 4.01 3.99 1d0jE1 GLY 352 HA3 0.19 0.21 0.45 -0.51 4.01 4.34 1d0jE1 VAL 353 H 0.14 -0.00 -0.42 -0.55 8.24 7.42 1d0jE1 VAL 353 HA 0.04 0.35 1.06 -0.75 4.13 4.82 1d0jE1 VAL 353 HB 0.05 -0.07 0.05 -0.04 2.12 2.11 1d0jE1 VAL 353 HG13 -0.01 0.00 -0.18 -0.04 0.97 0.75 1d0jE1 VAL 353 HG23 0.04 0.04 -0.11 -0.04 0.95 0.88 1d0jE1 PHE 354 H -0.08 0.67 0.28 -0.55 8.34 8.66 1d0jE1 PHE 354 HA -0.22 0.21 0.94 -0.75 4.62 4.79 1d0jE1 PHE 354 HB2 -1.59 -0.02 -0.26 -0.04 3.15 1.24 1d0jE1 PHE 354 HB3 -1.12 -0.09 -0.01 -0.04 3.06 1.80 1d0jE1 PHE 354 HD2 -0.23 -0.06 -0.14 -0.04 7.28 6.81 1d0jE1 PHE 354 HE2 -0.17 0.06 -0.14 -0.04 7.38 7.10 1d0jE1 PHE 354 HZ -0.21 -0.04 -0.05 -0.04 7.32 6.98 1d0jE1 ILE 355 H -0.69 0.31 0.13 -0.55 8.25 7.45 1d0jE1 ILE 355 HA -0.13 0.22 1.14 -0.75 4.18 4.65 1d0jE1 ILE 355 HB -0.14 0.02 0.13 -0.04 1.89 1.86 1d0jE1 ILE 355 HG12 -0.06 0.02 -0.09 -0.04 1.49 1.32 1d0jE1 ILE 355 HG13 -0.10 -0.05 -0.31 -0.04 1.21 0.72 1d0jE1 ILE 355 HG23 0.11 -0.01 -0.22 -0.04 0.93 0.76 1d0jE1 ILE 355 HD13 -0.06 -0.00 -0.09 -0.04 0.88 0.69 1d0jE1 TRP 356 H 0.10 1.08 0.35 -0.55 7.97 8.95 1d0jE1 TRP 356 HA -0.28 0.16 0.92 -0.75 4.62 4.67 1d0jE1 TRP 356 HB2 0.35 -0.00 -0.06 -0.04 3.23 3.48 1d0jE1 TRP 356 HB3 0.07 -0.07 0.14 -0.04 3.23 3.33 1d0jE1 TRP 356 HD1 0.04 0.02 0.07 -0.04 7.22 7.31 1d0jE1 TRP 356 HE1 0.08 0.04 -0.02 -0.04 10.20 10.26 1d0jE1 TRP 356 HE3 0.14 -0.04 -0.12 -0.04 7.59 7.53 1d0jE1 TRP 356 HZ2 0.06 0.09 -0.30 -0.04 7.44 7.25 1d0jE1 TRP 356 HZ3 0.08 -0.08 -0.25 -0.04 7.13 6.84 1d0jE1 TRP 356 HH2 0.03 0.22 -0.29 -0.04 7.19 7.11 1d0jE1 LYS 357 H 0.13 0.25 0.20 -0.55 8.42 8.45 1d0jE1 LYS 357 HA -0.69 0.26 0.99 -0.75 4.32 4.12 1d0jE1 LYS 357 HB2 -0.16 0.01 0.02 -0.04 1.87 1.70 1d0jE1 LYS 357 HB3 -0.08 0.01 0.18 -0.04 1.79 1.85 1d0jE1 LYS 357 HG2 -0.34 -0.07 -0.29 -0.04 1.46 0.72 1d0jE1 LYS 357 HG3 -1.19 0.04 -0.07 -0.04 1.46 0.20 1d0jE1 LYS 357 HD2 0.17 0.01 -0.04 -0.04 1.69 1.79 1d0jE1 LYS 357 HD3 -0.01 0.00 -0.02 -0.04 1.68 1.61 1d0jE1 LYS 357 HE2 -0.07 -0.05 -0.08 -0.04 2.99 2.75 1d0jE1 LYS 357 HE3 0.02 0.02 -0.09 -0.04 2.99 2.90 1d0jE1 ILE 358 H -0.55 0.61 0.28 -0.55 8.25 8.04 1d0jE1 ILE 358 HA -0.29 0.18 0.96 -0.75 4.18 4.27 1d0jE1 ILE 358 HB -0.38 -0.07 0.12 -0.04 1.89 1.53 1d0jE1 ILE 358 HG12 -1.01 0.08 -0.14 -0.04 1.49 0.38 1d0jE1 ILE 358 HG13 -1.48 -0.03 -0.38 -0.04 1.21 -0.72 1d0jE1 ILE 358 HG23 -0.13 -0.00 -0.18 -0.04 0.93 0.58 1d0jE1 ILE 358 HD13 -1.25 -0.01 -0.14 -0.04 0.88 -0.56 1d0jE1 SER 359 H -0.10 0.20 0.09 -0.55 8.46 8.11 1d0jE1 SER 359 HA -0.07 0.17 0.83 -0.75 4.49 4.67 1d0jE1 SER 359 HB2 -0.02 0.02 0.06 -0.04 3.95 3.96 1d0jE1 SER 359 HB3 -0.02 -0.02 0.13 -0.04 3.93 3.98 1d0jE1 ASP 360 H 0.01 0.30 0.29 -0.55 8.40 8.46 1d0jE1 ASP 360 HA 0.02 -0.01 0.39 -0.75 4.63 4.28 1d0jE1 ASP 360 HB2 -0.00 0.30 0.17 -0.04 2.71 3.13 1d0jE1 ASP 360 HB3 -0.01 -0.13 0.23 -0.04 2.70 2.75 1d0jE1 PHE 361 H 0.14 0.53 -0.07 -0.55 8.34 8.39 1d0jE1 PHE 361 HA -0.08 0.12 0.14 -0.75 4.62 4.05 1d0jE1 PHE 361 HB2 -0.08 0.11 -0.20 -0.04 3.15 2.95 1d0jE1 PHE 361 HB3 -0.04 -0.14 -0.14 -0.04 3.06 2.69 1d0jE1 PHE 361 HD2 -0.06 0.01 -0.15 -0.04 7.28 7.04 1d0jE1 PHE 361 HE2 -0.02 0.01 -0.08 -0.04 7.38 7.25 1d0jE1 PHE 361 HZ -0.00 0.02 -0.04 -0.04 7.32 7.25 1d0jE1 ALA 362 H 0.09 0.09 -0.16 -0.55 8.40 7.86 1d0jE1 ALA 362 HA -0.19 0.08 0.27 -0.75 4.34 3.76 1d0jE1 ALA 362 HB3 -0.00 0.01 0.03 -0.04 1.41 1.40 1d0jE1 ARG 363 H -0.05 0.07 -0.22 -0.55 8.46 7.72 1d0jE1 ARG 363 HA -0.06 0.02 0.40 -0.75 4.34 3.95 1d0jE1 ARG 363 HB2 -0.03 -0.03 0.11 -0.04 1.90 1.91 1d0jE1 ARG 363 HB3 -0.04 0.11 0.17 -0.04 1.80 2.01 1d0jE1 ARG 363 HG2 -0.03 0.04 -0.15 -0.04 1.67 1.49 1d0jE1 ARG 363 HG3 -0.03 -0.03 0.01 -0.04 1.67 1.58 1d0jE1 ARG 363 HD2 -0.01 0.01 -0.01 -0.04 3.22 3.17 1d0jE1 ARG 363 HD3 -0.01 -0.02 0.02 -0.04 3.22 3.17 1d0jE1 LYS 364 H -0.08 0.52 -0.01 -0.55 8.42 8.30 1d0jE1 LYS 364 HA -0.07 -0.02 0.32 -0.75 4.32 3.79 1d0jE1 LYS 364 HB2 -0.11 0.09 0.02 -0.04 1.87 1.83 1d0jE1 LYS 364 HB3 -0.07 -0.03 -0.02 -0.04 1.79 1.62 1d0jE1 LYS 364 HG2 -0.03 -0.07 0.03 -0.04 1.46 1.35 1d0jE1 LYS 364 HG3 -0.04 0.09 0.13 -0.04 1.46 1.60 1d0jE1 LYS 364 HD2 -0.03 0.08 -0.15 -0.04 1.69 1.55 1d0jE1 LYS 364 HD3 -0.02 -0.07 -0.05 -0.04 1.68 1.50 1d0jE1 LYS 364 HE2 0.01 -0.08 0.00 -0.04 2.99 2.88 1d0jE1 LYS 364 HE3 -0.00 -0.00 0.04 -0.04 2.99 2.99 1d0jE1 ARG 365 H -0.31 0.61 -0.44 -0.55 8.46 7.76 1d0jE1 ARG 365 HA -0.28 -0.03 0.35 -0.75 4.34 3.62 1d0jE1 ARG 365 HB2 -0.85 0.22 -0.00 -0.04 1.90 1.22 1d0jE1 ARG 365 HB3 -0.33 0.05 0.09 -0.04 1.80 1.56 1d0jE1 ARG 365 HG2 -0.67 -0.01 -0.02 -0.04 1.67 0.92 1d0jE1 ARG 365 HG3 -0.55 -0.08 -0.06 -0.04 1.67 0.93 1d0jE1 ARG 365 HD2 -0.14 -0.03 -0.13 -0.04 3.22 2.88 1d0jE1 ARG 365 HD3 -0.16 -0.05 -0.06 -0.04 3.22 2.91 1d0jE1 GLN 366 H -0.14 0.60 0.06 -0.55 8.47 8.44 1d0jE1 GLN 366 HA -0.07 -0.00 0.45 -0.75 4.36 3.99 1d0jE1 GLN 366 HB2 -0.07 0.15 0.28 -0.04 2.15 2.48 1d0jE1 GLN 366 HB3 -0.04 -0.06 0.00 -0.04 2.02 1.88 1d0jE1 GLN 366 HG2 -0.08 0.12 0.07 -0.04 2.40 2.47 1d0jE1 GLN 366 HG3 -0.04 -0.05 0.02 -0.04 2.39 2.27 1d0jE1 GLN 366 HE21 -0.04 0.00 -0.03 -0.04 6.97 6.86 1d0jE1 GLN 366 HE22 -0.07 0.01 -0.03 -0.04 7.69 7.56 1d0jE1 GLU 367 H -0.06 0.65 0.04 -0.55 8.60 8.68 1d0jE1 GLU 367 HA -0.03 -0.06 0.31 -0.75 4.29 3.76 1d0jE1 GLU 367 HB2 -0.05 0.18 0.04 -0.04 2.09 2.22 1d0jE1 GLU 367 HB3 -0.03 -0.06 -0.00 -0.04 1.99 1.85 1d0jE1 GLU 367 HG2 -0.03 -0.05 -0.00 -0.04 2.34 2.22 1d0jE1 GLU 367 HG3 -0.04 0.12 -0.02 -0.04 2.34 2.36 1d0jE1 ALA 368 H -0.07 0.36 -0.80 -0.55 8.40 7.35 1d0jE1 ALA 368 HA -0.02 0.05 0.22 -0.75 4.34 3.84 1d0jE1 ALA 368 HB3 -0.03 0.05 0.11 -0.04 1.41 1.50 1d0jE1 VAL 369 H -0.04 0.47 0.16 -0.55 8.24 8.28 1d0jE1 VAL 369 HA -0.01 0.01 0.44 -0.75 4.13 3.81 1d0jE1 VAL 369 HB -0.03 0.03 0.26 -0.04 2.12 2.34 1d0jE1 VAL 369 HG13 -0.01 -0.03 -0.08 -0.04 0.97 0.80 1d0jE1 VAL 369 HG23 -0.04 0.06 0.07 -0.04 0.95 1.00 1d0jE1 ALA 370 H -0.02 0.69 -0.13 -0.55 8.40 8.39 1d0jE1 ALA 370 HA -0.01 0.04 0.37 -0.75 4.34 3.98 1d0jE1 ALA 370 HB3 -0.02 -0.03 0.03 -0.04 1.41 1.35 1d0jE1 GLY 371 H -0.00 0.48 -0.82 -0.55 8.43 7.54 1d0jE1 GLY 371 HA2 0.01 0.05 0.29 -0.51 4.01 3.85 1d0jE1 GLY 371 HA3 0.00 0.05 0.55 -0.51 4.01 4.10 1d0jE1 ARG 372 H -0.01 0.06 -0.44 -0.55 8.46 7.52 1d0jE1 ARG 372 HA -0.01 0.03 0.40 -0.75 4.34 4.01 1d0jE1 ARG 372 HB2 -0.02 0.01 0.14 -0.04 1.90 1.99 1d0jE1 ARG 372 HB3 -0.01 -0.04 -0.03 -0.04 1.80 1.68 1d0jE1 ARG 372 HG2 -0.01 -0.03 0.00 -0.04 1.67 1.59 1d0jE1 ARG 372 HG3 -0.01 0.08 -0.06 -0.04 1.67 1.64 1d0jE1 ARG 372 HD2 -0.01 -0.01 -0.02 -0.04 3.22 3.14 1d0jE1 ARG 372 HD3 -0.01 -0.01 -0.02 -0.04 3.22 3.13 1d0jE1 ILE 373 H -0.02 0.48 -0.26 -0.55 8.25 7.90 1d0jE1 ILE 373 HA -0.03 0.18 0.77 -0.75 4.18 4.34 1d0jE1 ILE 373 HB -0.03 -0.06 0.00 -0.04 1.89 1.76 1d0jE1 ILE 373 HG12 -0.01 0.10 -0.14 -0.04 1.49 1.40 1d0jE1 ILE 373 HG13 -0.02 -0.13 -0.52 -0.04 1.21 0.50 1d0jE1 ILE 373 HG23 -0.04 0.00 -0.07 -0.04 0.93 0.78 1d0jE1 ILE 373 HD13 -0.01 -0.02 -0.06 -0.04 0.88 0.75 1d0jE1 PRO 374 HA 0.00 0.06 0.48 -0.51 4.44 4.47 1d0jE1 PRO 374 HB2 0.10 -0.04 -0.02 -0.04 2.28 2.28 1d0jE1 PRO 374 HB3 0.06 0.09 0.10 -0.04 2.02 2.22 1d0jE1 PRO 374 HG2 -0.08 -0.16 0.11 -0.04 2.03 1.85 1d0jE1 PRO 374 HG3 0.00 0.05 0.05 -0.04 2.03 2.09 1d0jE1 PRO 374 HD2 -0.03 0.17 0.04 -0.04 3.68 3.81 1d0jE1 PRO 374 HD3 -0.01 0.33 -0.19 -0.04 3.65 3.74 1d0jE1 ALA 375 H -0.23 0.12 -0.04 -0.55 8.40 7.70 1d0jE1 ALA 375 HA -0.48 0.40 1.14 -0.75 4.34 4.65 1d0jE1 ALA 375 HB3 -0.94 -0.04 -0.10 -0.04 1.41 0.29 1d0jE1 ILE 376 H -0.21 0.39 0.26 -0.55 8.25 8.14 1d0jE1 ILE 376 HA -0.05 0.14 0.83 -0.75 4.18 4.36 1d0jE1 ILE 376 HB 0.21 -0.09 0.04 -0.04 1.89 2.01 1d0jE1 ILE 376 HG12 -0.00 0.10 -0.19 -0.04 1.49 1.35 1d0jE1 ILE 376 HG13 -0.05 -0.04 -0.53 -0.04 1.21 0.55 1d0jE1 ILE 376 HG23 0.32 0.04 -0.12 -0.04 0.93 1.12 1d0jE1 ILE 376 HD13 -0.02 -0.01 -0.11 -0.04 0.88 0.70 1d0jE1 PHE 377 H 0.12 0.13 0.12 -0.55 8.34 8.16 1d0jE1 PHE 377 HA -0.07 0.23 0.85 -0.75 4.62 4.86 1d0jE1 PHE 377 HB2 -0.06 -0.05 0.06 -0.04 3.15 3.05 1d0jE1 PHE 377 HB3 -0.16 0.15 -0.02 -0.04 3.06 2.99 1d0jE1 PHE 377 HD2 -0.09 0.05 -0.09 -0.04 7.28 7.11 1d0jE1 PHE 377 HE2 -0.08 -0.01 -0.12 -0.04 7.38 7.13 1d0jE1 PHE 377 HZ -0.08 -0.01 -0.10 -0.04 7.32 7.09 1d0jE1 SER 378 H -0.39 0.48 0.34 -0.55 8.46 8.34 1d0jE1 SER 378 HA -0.98 0.13 0.70 -0.75 4.49 3.59 1d0jE1 SER 378 HB2 -1.75 0.04 0.11 -0.04 3.95 2.31 1d0jE1 SER 378 HB3 -2.86 -0.05 0.05 -0.04 3.93 1.03 1d0jE1 PRO 379 HA -0.13 0.01 0.42 -0.51 4.44 4.23 1d0jE1 PRO 379 HB2 0.08 0.12 -0.03 -0.04 2.28 2.41 1d0jE1 PRO 379 HB3 0.02 0.01 0.15 -0.04 2.02 2.16 1d0jE1 PRO 379 HG2 0.15 0.07 0.09 -0.04 2.03 2.30 1d0jE1 PRO 379 HG3 0.04 0.02 0.06 -0.04 2.03 2.11 1d0jE1 PRO 379 HD2 0.02 0.10 0.14 -0.04 3.68 3.91 1d0jE1 PRO 379 HD3 -0.40 0.08 0.24 -0.04 3.65 3.53 1d0jE1 ALA 380 H -0.15 0.03 0.17 -0.55 8.40 7.90 1d0jE1 ALA 380 HA -0.43 0.32 0.78 -0.75 4.34 4.25 1d0jE1 ALA 380 HB3 -0.34 -0.03 0.09 -0.04 1.41 1.09 1d0jE1 PHE 381 H -0.84 0.58 0.45 -0.55 8.34 7.98 1d0jE1 PHE 381 HA -0.26 0.02 0.75 -0.75 4.62 4.38 1d0jE1 PHE 381 HB2 -0.05 -0.03 0.12 -0.04 3.15 3.14 1d0jE1 PHE 381 HB3 -0.44 0.15 -0.16 -0.04 3.06 2.56 1d0jE1 PHE 381 HD2 -0.60 0.09 -0.29 -0.04 7.28 6.43 1d0jE1 PHE 381 HE2 -0.14 -0.04 -0.29 -0.04 7.38 6.87 1d0jE1 PHE 381 HZ 0.16 -0.04 -0.22 -0.04 7.32 7.18 1d0jE1 TYR 382 H 0.13 0.81 0.42 -0.55 8.29 9.09 1d0jE1 TYR 382 HA -0.13 0.36 1.16 -0.75 4.56 5.20 1d0jE1 TYR 382 HB2 -0.01 -0.00 0.04 -0.04 3.06 3.04 1d0jE1 TYR 382 HB3 0.04 -0.03 0.03 -0.04 2.98 2.98 1d0jE1 TYR 382 HD2 -0.35 0.14 -0.15 -0.04 7.15 6.75 1d0jE1 TYR 382 HE2 -0.13 -0.00 -0.09 -0.04 6.85 6.59 1d0jE1 THR 383 H 0.25 0.34 0.14 -0.55 8.28 8.46 1d0jE1 THR 383 HA 0.22 0.06 0.44 -0.75 4.39 4.36 1d0jE1 THR 383 HB 0.21 0.08 0.04 -0.04 4.32 4.61 1d0jE1 THR 383 HG23 0.28 0.03 -0.03 -0.04 1.22 1.46 1d0jE1 SER 384 H 0.26 0.22 -0.17 -0.55 8.46 8.22 1d0jE1 SER 384 HA 0.15 0.48 0.39 -0.75 4.49 4.76 1d0jE1 SER 384 HB2 0.07 -0.08 0.15 -0.04 3.95 4.04 1d0jE1 SER 384 HB3 0.10 0.29 0.09 -0.04 3.93 4.36 1d0jE1 ARG 385 H -0.03 0.20 0.15 -0.55 8.46 8.22 1d0jE1 ARG 385 HA -0.48 0.08 0.36 -0.75 4.34 3.55 1d0jE1 ARG 385 HB2 -0.30 0.02 0.16 -0.04 1.90 1.74 1d0jE1 ARG 385 HB3 -0.43 -0.01 0.08 -0.04 1.80 1.40 1d0jE1 ARG 385 HG2 -0.50 -0.00 0.01 -0.04 1.67 1.13 1d0jE1 ARG 385 HG3 -1.22 0.03 -0.06 -0.04 1.67 0.37 1d0jE1 ARG 385 HD2 -1.34 0.01 0.08 -0.04 3.22 1.92 1d0jE1 ARG 385 HD3 -0.61 -0.01 0.03 -0.04 3.22 2.59 1d0jE1 TYR 386 H -0.02 0.04 -0.34 -0.55 8.29 7.43 1d0jE1 TYR 386 HA -0.01 0.24 0.83 -0.75 4.56 4.86 1d0jE1 TYR 386 HB2 -0.02 -0.01 0.06 -0.04 3.06 3.05 1d0jE1 TYR 386 HB3 -0.02 0.02 0.14 -0.04 2.98 3.07 1d0jE1 TYR 386 HD2 -0.04 0.00 -0.04 -0.04 7.15 7.04 1d0jE1 TYR 386 HE2 -0.06 -0.01 -0.04 -0.04 6.85 6.70 1d0jE1 GLY 387 H 0.14 0.41 -0.32 -0.55 8.43 8.11 1d0jE1 GLY 387 HA2 -0.05 0.26 0.75 -0.51 4.01 4.46 1d0jE1 GLY 387 HA3 0.10 -0.08 0.25 -0.51 4.01 3.77 1d0jE1 TYR 388 H 0.18 0.10 0.11 -0.55 8.29 8.13 1d0jE1 TYR 388 HA 0.13 0.07 0.38 -0.75 4.56 4.38 1d0jE1 TYR 388 HB2 0.13 -0.07 0.03 -0.04 3.06 3.11 1d0jE1 TYR 388 HB3 0.05 0.12 0.04 -0.04 2.98 3.15 1d0jE1 TYR 388 HD2 -0.03 -0.02 0.04 -0.04 7.15 7.09 1d0jE1 TYR 388 HE2 -0.81 0.10 -0.04 -0.04 6.85 6.05 1d0jE1 LYS 389 H 0.12 0.19 0.23 -0.55 8.42 8.41 1d0jE1 LYS 389 HA -0.69 0.21 0.84 -0.75 4.32 3.92 1d0jE1 LYS 389 HB2 0.06 -0.04 0.03 -0.04 1.87 1.89 1d0jE1 LYS 389 HB3 -0.10 0.04 -0.10 -0.04 1.79 1.59 1d0jE1 LYS 389 HG2 -0.45 0.01 -0.17 -0.04 1.46 0.81 1d0jE1 LYS 389 HG3 -0.86 0.00 0.01 -0.04 1.46 0.57 1d0jE1 LYS 389 HD2 0.06 -0.03 -0.03 -0.04 1.69 1.65 1d0jE1 LYS 389 HD3 -0.11 0.09 -0.23 -0.04 1.68 1.39 1d0jE1 LYS 389 HE2 -0.21 -0.02 -0.07 -0.04 2.99 2.65 1d0jE1 LYS 389 HE3 -0.11 -0.02 -0.03 -0.04 2.99 2.79 1d0jE1 MET 390 H -0.89 0.60 0.42 -0.55 8.47 8.07 1d0jE1 MET 390 HA -0.62 0.25 1.06 -0.75 4.52 4.46 1d0jE1 MET 390 HB2 -1.37 -0.01 -0.06 -0.04 2.15 0.67 1d0jE1 MET 390 HB3 -0.90 -0.03 0.06 -0.04 2.03 1.12 1d0jE1 MET 390 HG2 -0.52 0.01 -0.15 -0.04 2.63 1.92 1d0jE1 MET 390 HG3 -0.35 -0.12 -0.93 -0.04 2.56 1.13 1d0jE1 MET 390 HE3 -0.35 0.03 -0.27 -0.04 2.10 1.47 1d0jE1 CYS 391 H -0.60 0.56 0.40 -0.55 8.50 8.32 1d0jE1 CYS 391 HA -0.33 0.17 0.46 -0.75 4.58 4.12 1d0jE1 CYS 391 HB2 -0.33 0.27 0.02 -0.04 2.97 2.89 1d0jE1 CYS 391 HB3 -0.39 -0.00 -0.24 -0.04 2.97 2.30 1d0jE1 LEU 392 H -0.28 0.21 0.17 -0.55 8.37 7.92 1d0jE1 LEU 392 HA 0.08 0.28 1.10 -0.75 4.35 5.06 1d0jE1 LEU 392 HB2 -0.09 -0.03 0.02 -0.04 1.64 1.49 1d0jE1 LEU 392 HB3 0.25 0.04 -0.01 -0.04 1.64 1.87 1d0jE1 LEU 392 HG 0.20 -0.03 -0.20 -0.04 1.64 1.57 1d0jE1 LEU 392 HD13 0.34 -0.00 -0.17 -0.04 0.93 1.05 1d0jE1 LEU 392 HD23 0.34 0.02 -0.16 -0.04 0.89 1.04 1d0jE1 ARG 393 H 0.22 0.65 0.24 -0.55 8.46 9.02 1d0jE1 ARG 393 HA 0.04 0.35 0.94 -0.75 4.34 4.91 1d0jE1 ARG 393 HB2 0.07 0.02 -0.23 -0.04 1.90 1.72 1d0jE1 ARG 393 HB3 0.12 -0.09 -0.06 -0.04 1.80 1.73 1d0jE1 ARG 393 HG2 -0.30 0.01 -0.31 -0.04 1.67 1.03 1d0jE1 ARG 393 HG3 -0.70 0.03 -0.21 -0.04 1.67 0.75 1d0jE1 ARG 393 HD2 -0.34 0.02 -0.16 -0.04 3.22 2.70 1d0jE1 ARG 393 HD3 -0.18 -0.05 -0.18 -0.04 3.22 2.77 1d0jE1 ILE 394 H 0.16 0.53 0.25 -0.55 8.25 8.64 1d0jE1 ILE 394 HA 0.32 0.34 1.18 -0.75 4.18 5.27 1d0jE1 ILE 394 HB 0.35 -0.04 -0.15 -0.04 1.89 2.00 1d0jE1 ILE 394 HG12 0.13 -0.05 -0.42 -0.04 1.49 1.11 1d0jE1 ILE 394 HG13 0.17 0.07 -0.17 -0.04 1.21 1.24 1d0jE1 ILE 394 HG23 0.10 0.05 -0.06 -0.04 0.93 0.98 1d0jE1 ILE 394 HD13 0.01 -0.01 -0.18 -0.04 0.88 0.67 1d0jE1 TYR 395 H 0.39 0.80 0.23 -0.55 8.29 9.15 1d0jE1 TYR 395 HA 0.05 0.46 0.97 -0.75 4.56 5.29 1d0jE1 TYR 395 HB2 0.16 -0.23 0.12 -0.04 3.06 3.07 1d0jE1 TYR 395 HB3 0.08 0.16 -0.23 -0.04 2.98 2.95 1d0jE1 TYR 395 HD2 0.16 0.13 -0.27 -0.04 7.15 7.13 1d0jE1 TYR 395 HE2 -0.20 0.00 -0.21 -0.04 6.85 6.40 1d0jE1 LEU 396 H 0.04 0.35 0.01 -0.55 8.37 8.22 1d0jE1 LEU 396 HA 0.12 -0.00 0.36 -0.75 4.35 4.08 1d0jE1 LEU 396 HB2 -0.04 0.14 0.04 -0.04 1.64 1.74 1d0jE1 LEU 396 HB3 -0.07 -0.03 0.02 -0.04 1.64 1.52 1d0jE1 LEU 396 HG -0.01 0.01 -0.10 -0.04 1.64 1.50 1d0jE1 LEU 396 HD13 -0.13 0.03 -0.23 -0.04 0.93 0.56 1d0jE1 LEU 396 HD23 0.19 -0.02 -0.10 -0.04 0.89 0.92 1d0jE1 ASN 397 H 0.12 0.11 -0.53 -0.55 8.53 7.68 1d0jE1 ASN 397 HA 0.06 0.22 0.82 -0.75 4.76 5.11 1d0jE1 ASN 397 HB2 0.01 0.01 -0.12 -0.04 2.88 2.73 1d0jE1 ASN 397 HB3 0.05 0.07 0.00 -0.04 2.79 2.87 1d0jE1 ASN 397 HD21 0.02 -0.02 0.14 -0.04 7.03 7.13 1d0jE1 ASN 397 HD22 0.03 0.09 0.13 -0.04 7.74 7.95 1d0jE1 GLY 398 H 0.17 0.24 -0.01 -0.55 8.43 8.28 1d0jE1 GLY 398 HA2 0.15 -0.15 0.22 -0.51 4.01 3.72 1d0jE1 GLY 398 HA3 0.10 0.18 -0.04 -0.51 4.01 3.74 1d0jE1 ASP 399 H -0.01 0.26 0.03 -0.55 8.40 8.12 1d0jE1 ASP 399 HA -0.20 0.23 0.76 -0.75 4.63 4.68 1d0jE1 ASP 399 HB2 -1.95 0.11 -0.15 -0.04 2.71 0.68 1d0jE1 ASP 399 HB3 -0.48 -0.06 -0.08 -0.04 2.70 2.04 1d0jE1 GLY 400 H -0.10 0.20 0.13 -0.55 8.43 8.11 1d0jE1 GLY 400 HA2 -0.03 0.12 0.35 -0.51 4.01 3.94 1d0jE1 GLY 400 HA3 -0.02 0.02 0.40 -0.51 4.01 3.91 1d0jE1 THR 401 H 0.01 0.13 0.18 -0.55 8.28 8.05 1d0jE1 THR 401 HA 0.02 0.09 0.28 -0.75 4.39 4.02 1d0jE1 THR 401 HB 0.02 0.05 0.15 -0.04 4.32 4.49 1d0jE1 THR 401 HG23 0.01 -0.00 0.09 -0.04 1.22 1.28 1d0jE1 GLY 402 H 0.03 0.39 -0.98 -0.55 8.43 7.32 1d0jE1 GLY 402 HA2 0.20 0.18 0.81 -0.51 4.01 4.69 1d0jE1 GLY 402 HA3 0.12 0.08 0.15 -0.51 4.01 3.85 1d0jE1 ARG 403 H 0.03 0.64 -0.24 -0.55 8.46 8.32 1d0jE1 ARG 403 HA 0.04 0.11 0.05 -0.75 4.34 3.78 1d0jE1 GLY 404 H 0.04 0.56 0.12 -0.55 8.43 8.61 1d0jE1 GLY 404 HA2 0.01 0.05 0.40 -0.51 4.01 3.96 1d0jE1 GLY 404 HA3 0.01 0.03 0.36 -0.51 4.01 3.90 1d0jE1 THR 405 H 0.01 0.36 -0.82 -0.55 8.28 7.29 1d0jE1 THR 405 HA -0.07 0.18 1.05 -0.75 4.39 4.79 1d0jE1 THR 405 HB -0.23 -0.11 0.02 -0.04 4.32 3.96 1d0jE1 THR 405 HG23 -0.04 0.01 -0.10 -0.04 1.22 1.06 1d0jE1 HIS 406 H 0.08 0.80 0.12 -0.55 8.41 8.87 1d0jE1 HIS 406 HA 0.03 0.02 1.09 -0.75 4.63 5.01 1d0jE1 HIS 406 HB2 0.03 0.02 0.10 -0.04 3.26 3.37 1d0jE1 HIS 406 HB3 0.04 -0.00 0.01 -0.04 3.20 3.21 1d0jE1 HIS 406 HD2 0.01 0.09 -0.03 -0.04 6.97 6.99 1d0jE1 HIS 406 HE1 -0.02 0.01 -0.06 -0.04 7.75 7.64 1d0jE1 LEU 407 H 0.23 0.46 0.20 -0.55 8.37 8.71 1d0jE1 LEU 407 HA 0.17 0.17 0.77 -0.75 4.35 4.71 1d0jE1 LEU 407 HB2 0.14 0.04 -0.02 -0.04 1.64 1.75 1d0jE1 LEU 407 HB3 0.18 -0.07 0.15 -0.04 1.64 1.87 1d0jE1 LEU 407 HG 0.17 0.05 -0.04 -0.04 1.64 1.78 1d0jE1 LEU 407 HD13 0.14 -0.02 -0.11 -0.04 0.93 0.91 1d0jE1 LEU 407 HD23 0.24 -0.01 -0.41 -0.04 0.89 0.67 1d0jE1 SER 408 H 0.24 0.37 0.22 -0.55 8.46 8.75 1d0jE1 SER 408 HA 0.07 0.25 1.02 -0.75 4.49 5.06 1d0jE1 SER 408 HB2 0.31 -0.05 0.07 -0.04 3.95 4.25 1d0jE1 SER 408 HB3 0.27 -0.02 -0.07 -0.04 3.93 4.08 1d0jE1 LEU 409 H -0.17 0.49 0.18 -0.55 8.37 8.32 1d0jE1 LEU 409 HA 0.15 0.22 0.98 -0.75 4.35 4.95 1d0jE1 LEU 409 HB2 -0.35 0.00 -0.10 -0.04 1.64 1.15 1d0jE1 LEU 409 HB3 -0.53 -0.04 -0.01 -0.04 1.64 1.03 1d0jE1 LEU 409 HG -0.00 -0.01 -0.15 -0.04 1.64 1.45 1d0jE1 LEU 409 HD13 -0.63 -0.00 -0.15 -0.04 0.93 0.11 1d0jE1 LEU 409 HD23 0.14 0.00 -0.18 -0.04 0.89 0.81 1d0jE1 PHE 410 H 0.38 0.90 0.29 -0.55 8.34 9.36 1d0jE1 PHE 410 HA 0.15 0.11 0.90 -0.75 4.62 5.02 1d0jE1 PHE 410 HB2 0.12 0.03 -0.11 -0.04 3.15 3.14 1d0jE1 PHE 410 HB3 0.10 -0.01 -0.23 -0.04 3.06 2.88 1d0jE1 PHE 410 HD2 0.14 0.05 -0.41 -0.04 7.28 7.02 1d0jE1 PHE 410 HE2 -0.03 -0.01 -0.27 -0.04 7.38 7.04 1d0jE1 PHE 410 HZ -0.11 -0.03 -0.23 -0.04 7.32 6.91 1d0jE1 PHE 411 H 0.46 0.52 0.18 -0.55 8.34 8.94 1d0jE1 PHE 411 HA 0.14 0.13 0.74 -0.75 4.62 4.87 1d0jE1 PHE 411 HB2 0.36 -0.04 0.04 -0.04 3.15 3.47 1d0jE1 PHE 411 HB3 0.41 0.14 0.20 -0.04 3.06 3.77 1d0jE1 PHE 411 HD2 0.23 -0.01 -0.10 -0.04 7.28 7.35 1d0jE1 PHE 411 HE2 -0.28 0.00 -0.13 -0.04 7.38 6.93 1d0jE1 PHE 411 HZ -0.40 0.00 -0.13 -0.04 7.32 6.75 1d0jE1 VAL 412 H -0.65 0.51 0.30 -0.55 8.24 7.85 1d0jE1 VAL 412 HA -0.32 0.16 1.01 -0.75 4.13 4.22 1d0jE1 VAL 412 HB -0.26 0.03 -0.03 -0.04 2.12 1.82 1d0jE1 VAL 412 HG13 -0.21 0.01 -0.35 -0.04 0.97 0.37 1d0jE1 VAL 412 HG23 0.05 -0.02 -0.42 -0.04 0.95 0.52 1d0jE1 VAL 413 H -0.42 0.22 0.07 -0.55 8.24 7.56 1d0jE1 VAL 413 HA -0.52 0.14 0.79 -0.75 4.13 3.79 1d0jE1 VAL 413 HB -0.21 0.07 0.23 -0.04 2.12 2.16 1d0jE1 VAL 413 HG13 0.12 0.01 -0.08 -0.04 0.97 0.98 1d0jE1 VAL 413 HG23 -0.40 -0.03 0.04 -0.04 0.95 0.51 1d0jE1 MET 414 H -0.28 0.58 0.30 -0.55 8.47 8.51 1d0jE1 MET 414 HA -0.19 0.08 0.90 -0.75 4.52 4.56 1d0jE1 MET 414 HB2 -0.25 -0.06 -0.20 -0.04 2.15 1.60 1d0jE1 MET 414 HB3 -0.19 0.12 0.06 -0.04 2.03 1.97 1d0jE1 MET 414 HG2 -0.29 -0.03 -0.16 -0.04 2.63 2.12 1d0jE1 MET 414 HG3 -0.36 0.02 -0.28 -0.04 2.56 1.90 1d0jE1 MET 414 HE3 -0.43 0.02 -0.32 -0.04 2.10 1.33 1d0jE1 LYS 415 H -0.11 0.56 0.19 -0.55 8.42 8.50 1d0jE1 LYS 415 HA -0.03 0.02 0.53 -0.75 4.32 4.08 1d0jE1 LYS 415 HB2 -0.09 0.13 -0.08 -0.04 1.87 1.79 1d0jE1 LYS 415 HB3 -0.07 -0.04 0.13 -0.04 1.79 1.76 1d0jE1 LYS 415 HG2 -0.03 -0.06 -0.25 -0.04 1.46 1.08 1d0jE1 LYS 415 HG3 -0.03 0.02 -0.11 -0.04 1.46 1.30 1d0jE1 LYS 415 HD2 -0.05 -0.04 -0.14 -0.04 1.69 1.41 1d0jE1 LYS 415 HD3 -0.09 0.10 -0.30 -0.04 1.68 1.35 1d0jE1 LYS 415 HE2 -0.07 0.03 -0.43 -0.04 2.99 2.47 1d0jE1 LYS 415 HE3 -0.05 -0.08 -0.16 -0.04 2.99 2.66 1d0jE1 GLY 416 H 0.12 0.13 0.27 -0.55 8.43 8.41 1d0jE1 GLY 416 HA2 0.10 0.21 0.69 -0.51 4.01 4.50 1d0jE1 GLY 416 HA3 0.16 -0.01 0.35 -0.51 4.01 4.00 1d0jE1 PRO 417 HA 0.05 0.12 0.48 -0.51 4.44 4.58 1d0jE1 PRO 417 HB2 0.06 0.03 0.05 -0.04 2.28 2.39 1d0jE1 PRO 417 HB3 0.06 0.03 0.11 -0.04 2.02 2.18 1d0jE1 PRO 417 HG2 0.12 0.04 0.01 -0.04 2.03 2.16 1d0jE1 PRO 417 HG3 0.10 0.07 0.06 -0.04 2.03 2.21 1d0jE1 PRO 417 HD2 0.21 0.11 0.21 -0.04 3.68 4.17 1d0jE1 PRO 417 HD3 0.12 0.18 0.17 -0.04 3.65 4.08 1d0jE1 ASN 418 H 0.12 0.09 -0.42 -0.55 8.53 7.78 1d0jE1 ASN 418 HA 0.06 0.23 0.87 -0.75 4.76 5.16 1d0jE1 ASN 418 HB2 0.11 0.11 -0.14 -0.04 2.88 2.92 1d0jE1 ASN 418 HB3 0.06 0.02 0.10 -0.04 2.79 2.92 1d0jE1 ASN 418 HD21 0.04 -0.01 -0.10 -0.04 7.03 6.92 1d0jE1 ASN 418 HD22 0.00 0.03 -0.06 -0.04 7.74 7.67 1d0jE1 ASP 419 H 0.14 0.38 -0.31 -0.55 8.40 8.06 1d0jE1 ASP 419 HA 0.39 0.03 0.28 -0.75 4.63 4.58 1d0jE1 ASP 419 HB2 0.12 0.04 0.06 -0.04 2.71 2.89 1d0jE1 ASP 419 HB3 0.28 0.04 -0.01 -0.04 2.70 2.97 1d0jE1 ALA 420 H 0.11 0.12 -0.27 -0.55 8.40 7.82 1d0jE1 ALA 420 HA 0.16 0.07 0.31 -0.75 4.34 4.13 1d0jE1 ALA 420 HB3 0.05 0.00 0.02 -0.04 1.41 1.44 1d0jE1 LEU 421 H 0.08 0.50 -0.53 -0.55 8.37 7.87 1d0jE1 LEU 421 HA 0.03 0.14 0.82 -0.75 4.35 4.58 1d0jE1 LEU 421 HB2 -0.00 0.14 0.06 -0.04 1.64 1.79 1d0jE1 LEU 421 HB3 -0.02 -0.06 0.14 -0.04 1.64 1.66 1d0jE1 LEU 421 HG 0.00 -0.07 -0.09 -0.04 1.64 1.45 1d0jE1 LEU 421 HD13 -0.05 -0.01 0.01 -0.04 0.93 0.84 1d0jE1 LEU 421 HD23 -0.01 0.01 -0.06 -0.04 0.89 0.79 1d0jE1 LEU 422 H 0.08 0.64 -0.08 -0.55 8.37 8.47 1d0jE1 LEU 422 HA -0.24 0.10 0.84 -0.75 4.35 4.29 1d0jE1 LEU 422 HB2 -0.30 0.09 0.07 -0.04 1.64 1.45 1d0jE1 LEU 422 HB3 -1.11 0.02 -0.04 -0.04 1.64 0.47 1d0jE1 LEU 422 HG -0.76 -0.06 -0.05 -0.04 1.64 0.73 1d0jE1 LEU 422 HD13 -0.11 0.18 -0.27 -0.04 0.93 0.68 1d0jE1 LEU 422 HD23 -0.55 -0.06 -0.38 -0.04 0.89 -0.13 1d0jE1 ARG 423 H -0.25 0.08 0.14 -0.55 8.46 7.87 1d0jE1 ARG 423 HA -0.06 0.08 0.55 -0.75 4.34 4.16 1d0jE1 TRP 424 H 0.19 0.18 0.22 -0.55 7.97 8.02 1d0jE1 TRP 424 HA 0.20 0.16 0.64 -0.75 4.62 4.86 1d0jE1 TRP 424 HB2 0.09 -0.01 0.05 -0.04 3.23 3.32 1d0jE1 TRP 424 HB3 0.13 -0.11 0.08 -0.04 3.23 3.29 1d0jE1 TRP 424 HD1 0.07 0.04 -0.04 -0.04 7.22 7.24 1d0jE1 TRP 424 HE1 0.05 0.29 -0.05 -0.04 10.20 10.45 1d0jE1 TRP 424 HE3 0.26 -0.02 -0.21 -0.04 7.59 7.57 1d0jE1 TRP 424 HZ2 0.10 -0.12 0.01 -0.04 7.44 7.39 1d0jE1 TRP 424 HZ3 0.24 0.00 -0.18 -0.04 7.13 7.15 1d0jE1 TRP 424 HH2 0.25 -0.01 -0.00 -0.04 7.19 7.39 1d0jE1 PRO 425 HA 0.69 0.01 0.44 -0.51 4.44 5.06 1d0jE1 PRO 425 HB2 0.35 0.09 -0.03 -0.04 2.28 2.65 1d0jE1 PRO 425 HB3 0.28 -0.06 0.05 -0.04 2.02 2.25 1d0jE1 PRO 425 HG2 0.13 -0.01 -0.13 -0.04 2.03 1.98 1d0jE1 PRO 425 HG3 0.14 0.05 0.07 -0.04 2.03 2.25 1d0jE1 PRO 425 HD2 0.13 0.10 0.39 -0.04 3.68 4.26 1d0jE1 PRO 425 HD3 0.18 0.05 0.18 -0.04 3.65 4.01 1d0jE1 PHE 426 H 0.73 0.86 0.29 -0.55 8.34 9.66 1d0jE1 PHE 426 HA -0.20 0.07 0.49 -0.75 4.62 4.23 1d0jE1 PHE 426 HB2 0.33 0.04 0.11 -0.04 3.15 3.58 1d0jE1 PHE 426 HB3 0.53 -0.07 0.22 -0.04 3.06 3.70 1d0jE1 PHE 426 HD2 -0.46 0.01 -0.05 -0.04 7.28 6.74 1d0jE1 PHE 426 HE2 -0.37 0.04 -0.05 -0.04 7.38 6.96 1d0jE1 PHE 426 HZ -0.06 0.02 -0.09 -0.04 7.32 7.15 1d0jE1 ASN 427 H -0.62 0.16 0.12 -0.55 8.53 7.64 1d0jE1 ASN 427 HA -0.29 0.17 0.88 -0.75 4.76 4.77 1d0jE1 ASN 427 HB2 -0.10 0.09 -0.26 -0.04 2.88 2.57 1d0jE1 ASN 427 HB3 -0.18 0.03 0.08 -0.04 2.79 2.67 1d0jE1 ASN 427 HD21 -0.08 -0.06 0.03 -0.04 7.03 6.88 1d0jE1 ASN 427 HD22 -0.10 0.03 0.04 -0.04 7.74 7.67 1d0jE1 GLN 428 H -1.26 0.14 -0.04 -0.55 8.47 6.75 1d0jE1 GLN 428 HA -0.32 0.20 1.02 -0.75 4.36 4.50 1d0jE1 GLN 428 HB2 -0.47 -0.06 -0.00 -0.04 2.15 1.58 1d0jE1 GLN 428 HB3 -0.24 0.27 0.11 -0.04 2.02 2.12 1d0jE1 GLN 428 HG2 -1.11 -0.20 -0.09 -0.04 2.40 0.96 1d0jE1 GLN 428 HG3 -0.39 0.01 -0.04 -0.04 2.39 1.93 1d0jE1 GLN 428 HE21 -0.12 0.50 -0.05 -0.04 6.97 7.26 1d0jE1 GLN 428 HE22 -0.17 0.02 -0.03 -0.04 7.69 7.47 1d0jE1 LYS 429 H -0.18 0.07 0.21 -0.55 8.42 7.97 1d0jE1 LYS 429 HA -0.23 0.19 0.66 -0.75 4.32 4.19 1d0jE1 LYS 429 HB2 -0.12 0.00 0.13 -0.04 1.87 1.84 1d0jE1 LYS 429 HB3 -0.13 -0.09 0.14 -0.04 1.79 1.68 1d0jE1 LYS 429 HG2 -0.18 0.02 -0.16 -0.04 1.46 1.09 1d0jE1 LYS 429 HG3 -0.15 0.04 -0.13 -0.04 1.46 1.18 1d0jE1 LYS 429 HD2 -0.07 -0.02 -0.09 -0.04 1.69 1.47 1d0jE1 LYS 429 HD3 -0.07 -0.00 -0.04 -0.04 1.68 1.53 1d0jE1 LYS 429 HE2 -0.07 -0.05 -0.01 -0.04 2.99 2.82 1d0jE1 LYS 429 HE3 -0.07 0.02 -0.09 -0.04 2.99 2.80 1d0jE1 VAL 430 H -0.59 0.61 0.39 -0.55 8.24 8.10 1d0jE1 VAL 430 HA -0.33 0.20 1.06 -0.75 4.13 4.30 1d0jE1 VAL 430 HB -1.62 -0.02 0.11 -0.04 2.12 0.55 1d0jE1 VAL 430 HG13 -0.54 -0.02 -0.19 -0.04 0.97 0.18 1d0jE1 VAL 430 HG23 -0.77 0.05 -0.17 -0.04 0.95 0.01 1d0jE1 THR 431 H -0.15 0.51 0.24 -0.55 8.28 8.33 1d0jE1 THR 431 HA -0.09 0.22 1.17 -0.75 4.39 4.93 1d0jE1 THR 431 HB -0.04 0.05 0.23 -0.04 4.32 4.52 1d0jE1 THR 431 HG23 0.01 0.00 -0.16 -0.04 1.22 1.03 1d0jE1 LEU 432 H 0.04 0.63 0.36 -0.55 8.37 8.85 1d0jE1 LEU 432 HA 0.02 0.21 1.02 -0.75 4.35 4.85 1d0jE1 LEU 432 HB2 -0.08 -0.00 0.03 -0.04 1.64 1.54 1d0jE1 LEU 432 HB3 -0.31 0.00 -0.05 -0.04 1.64 1.24 1d0jE1 LEU 432 HG -0.02 -0.05 -0.37 -0.04 1.64 1.16 1d0jE1 LEU 432 HD13 0.07 -0.01 -0.19 -0.04 0.93 0.75 1d0jE1 LEU 432 HD23 0.09 0.02 -0.16 -0.04 0.89 0.80 1d0jE1 MET 433 H 0.10 0.48 0.37 -0.55 8.47 8.87 1d0jE1 MET 433 HA 0.35 0.44 1.15 -0.75 4.52 5.70 1d0jE1 MET 433 HB2 0.05 -0.04 0.03 -0.04 2.15 2.15 1d0jE1 MET 433 HB3 0.06 -0.05 -0.09 -0.04 2.03 1.91 1d0jE1 MET 433 HG2 0.09 -0.00 -0.15 -0.04 2.63 2.52 1d0jE1 MET 433 HG3 0.07 -0.05 -0.56 -0.04 2.56 1.98 1d0jE1 MET 433 HE3 -0.17 -0.01 -0.14 -0.04 2.10 1.74 1d0jE1 LEU 434 H 0.21 0.67 0.32 -0.55 8.37 9.03 1d0jE1 LEU 434 HA 0.20 0.17 0.96 -0.75 4.35 4.93 1d0jE1 LEU 434 HB2 0.26 0.02 0.03 -0.04 1.64 1.90 1d0jE1 LEU 434 HB3 -0.10 -0.12 0.27 -0.04 1.64 1.65 1d0jE1 LEU 434 HG 0.03 0.06 -0.18 -0.04 1.64 1.51 1d0jE1 LEU 434 HD13 0.05 0.03 0.00 -0.04 0.93 0.97 1d0jE1 LEU 434 HD23 -0.41 -0.01 -0.07 -0.04 0.89 0.35 1d0jE1 LEU 435 H 0.16 0.70 0.26 -0.55 8.37 8.95 1d0jE1 LEU 435 HA 0.31 -0.02 0.60 -0.75 4.35 4.49 1d0jE1 LEU 435 HB2 0.14 0.01 0.10 -0.04 1.64 1.85 1d0jE1 LEU 435 HB3 0.05 0.01 -0.06 -0.04 1.64 1.60 1d0jE1 LEU 435 HG 0.03 0.05 -0.17 -0.04 1.64 1.52 1d0jE1 LEU 435 HD13 -0.07 0.00 -0.14 -0.04 0.93 0.68 1d0jE1 LEU 435 HD23 -0.40 -0.01 -0.16 -0.04 0.89 0.28 1d0jE1 ASP 436 H 0.81 0.10 0.20 -0.55 8.40 8.96 1d0jE1 ASP 436 HA -0.07 0.22 0.81 -0.75 4.63 4.83 1d0jE1 ASP 436 HB2 -0.37 0.28 0.06 -0.04 2.71 2.64 1d0jE1 ASP 436 HB3 -0.27 -0.16 0.06 -0.04 2.70 2.29 1d0jE1 GLN 437 H -0.02 0.48 0.28 -0.55 8.47 8.67 1d0jE1 GLN 437 HA -0.03 0.05 0.40 -0.75 4.36 4.03 1d0jE1 GLN 437 HB2 -0.01 0.09 -0.03 -0.04 2.15 2.15 1d0jE1 GLN 437 HB3 -0.02 -0.02 0.11 -0.04 2.02 2.04 1d0jE1 GLN 437 HG2 -0.04 -0.04 -0.05 -0.04 2.40 2.23 1d0jE1 GLN 437 HG3 0.10 0.09 0.02 -0.04 2.39 2.56 1d0jE1 GLN 437 HE21 0.13 0.13 0.11 -0.04 6.97 7.29 1d0jE1 GLN 437 HE22 0.16 0.35 0.18 -0.04 7.69 8.34 1d0jE1 ASN 438 H -0.13 -0.02 -0.83 -0.55 8.53 7.01 1d0jE1 ASN 438 HA -0.07 0.21 0.73 -0.75 4.76 4.88 1d0jE1 ASN 438 HB2 -0.16 -0.07 -0.06 -0.04 2.88 2.55 1d0jE1 ASN 438 HB3 -0.10 0.02 0.06 -0.04 2.79 2.74 1d0jE1 ASN 438 HD21 -0.05 0.00 -0.02 -0.04 7.03 6.92 1d0jE1 ASN 438 HD22 -0.06 -0.01 0.00 -0.04 7.74 7.63 1d0jE1 ASN 439 H -0.09 0.54 -0.06 -0.55 8.53 8.36 1d0jE1 ASN 439 HA -0.29 -0.06 0.37 -0.75 4.76 4.03 1d0jE1 ASN 439 HB2 -0.03 0.03 -0.02 -0.04 2.88 2.83 1d0jE1 ASN 439 HB3 -0.06 0.08 -0.02 -0.04 2.79 2.75 1d0jE1 ASN 439 HD21 0.11 -0.02 -0.02 -0.04 7.03 7.06 1d0jE1 ASN 439 HD22 0.07 0.02 -0.01 -0.04 7.74 7.78 1d0jE1 ARG 440 H -0.26 -0.14 -0.07 -0.55 8.46 7.44 1d0jE1 ARG 440 HA -0.11 0.23 0.87 -0.75 4.34 4.57 1d0jE1 GLU 441 H -0.30 -0.16 -0.03 -0.55 8.60 7.56 1d0jE1 GLU 441 HA -0.09 0.03 0.36 -0.75 4.29 3.83 1d0jE1 HIS 442 H -0.04 0.14 0.13 -0.55 8.41 8.10 1d0jE1 HIS 442 HA 0.22 0.13 0.79 -0.75 4.63 5.02 1d0jE1 HIS 442 HB2 0.06 -0.00 0.00 -0.04 3.26 3.29 1d0jE1 HIS 442 HB3 0.10 0.11 -0.04 -0.04 3.20 3.33 1d0jE1 HIS 442 HD2 0.02 0.05 -0.02 -0.04 6.97 6.98 1d0jE1 HIS 442 HE1 -0.01 0.17 0.06 -0.04 7.75 7.92 1d0jE1 VAL 443 H 0.19 0.51 0.31 -0.55 8.24 8.70 1d0jE1 VAL 443 HA -0.06 0.13 0.75 -0.75 4.13 4.19 1d0jE1 VAL 443 HB -0.27 -0.11 0.27 -0.04 2.12 1.97 1d0jE1 VAL 443 HG13 -0.71 0.00 -0.05 -0.04 0.97 0.17 1d0jE1 VAL 443 HG23 -0.40 0.01 0.03 -0.04 0.95 0.55 1d0jE1 ILE 444 H 0.00 0.24 0.23 -0.55 8.25 8.17 1d0jE1 ILE 444 HA 0.17 0.33 1.18 -0.75 4.18 5.11 1d0jE1 ILE 444 HB 0.10 -0.06 -0.12 -0.04 1.89 1.76 1d0jE1 ILE 444 HG12 0.07 0.02 -0.13 -0.04 1.49 1.41 1d0jE1 ILE 444 HG13 0.08 0.07 0.04 -0.04 1.21 1.36 1d0jE1 ILE 444 HG23 0.05 0.02 -0.01 -0.04 0.93 0.95 1d0jE1 ILE 444 HD13 0.04 -0.02 -0.08 -0.04 0.88 0.78 1d0jE1 ASP 445 H 0.17 0.53 0.38 -0.55 8.40 8.94 1d0jE1 ASP 445 HA 0.09 0.05 0.56 -0.75 4.63 4.57 1d0jE1 ASP 445 HB2 0.17 0.15 -0.21 -0.04 2.71 2.79 1d0jE1 ASP 445 HB3 0.37 -0.05 -0.04 -0.04 2.70 2.93 1d0jE1 ALA 446 H 0.09 0.25 0.25 -0.55 8.40 8.44 1d0jE1 ALA 446 HA -0.04 0.29 0.99 -0.75 4.34 4.83 1d0jE1 ALA 446 HB3 -0.03 -0.02 -0.02 -0.04 1.41 1.31 1d0jE1 PHE 447 H -0.29 0.44 0.32 -0.55 8.34 8.26 1d0jE1 PHE 447 HA -0.02 0.04 0.51 -0.75 4.62 4.39 1d0jE1 PHE 447 HB2 -0.00 0.03 0.10 -0.04 3.15 3.24 1d0jE1 PHE 447 HB3 0.01 0.13 -0.16 -0.04 3.06 2.99 1d0jE1 PHE 447 HD2 -0.02 0.04 -0.55 -0.04 7.28 6.71 1d0jE1 PHE 447 HE2 0.11 -0.03 -0.10 -0.04 7.38 7.32 1d0jE1 PHE 447 HZ 0.19 0.01 -0.01 -0.04 7.32 7.47 1d0jE1 ARG 448 H 0.13 0.16 0.16 -0.55 8.46 8.36 1d0jE1 ARG 448 HA -0.08 0.12 0.68 -0.75 4.34 4.31 1d0jE1 ARG 448 HB2 -0.01 -0.02 0.03 -0.04 1.90 1.86 1d0jE1 ARG 448 HB3 -0.06 0.11 0.00 -0.04 1.80 1.81 1d0jE1 ARG 448 HG2 -0.01 -0.09 -0.02 -0.04 1.67 1.50 1d0jE1 ARG 448 HG3 -0.02 0.02 0.00 -0.04 1.67 1.63 1d0jE1 ARG 448 HD2 -0.07 0.07 -0.01 -0.04 3.22 3.17 1d0jE1 ARG 448 HD3 -0.08 -0.04 -0.05 -0.04 3.22 3.01 1d0jE1 PRO 449 HA -0.62 -0.01 0.40 -0.51 4.44 3.69 1d0jE1 PRO 449 HB2 -0.40 0.07 0.06 -0.04 2.28 1.97 1d0jE1 PRO 449 HB3 -1.66 0.03 0.00 -0.04 2.02 0.35 1d0jE1 PRO 449 HG2 -0.23 -0.16 -0.04 -0.04 2.03 1.56 1d0jE1 PRO 449 HG3 -0.04 0.03 0.00 -0.04 2.03 1.98 1d0jE1 PRO 449 HD2 -0.21 0.06 -0.08 -0.04 3.68 3.41 1d0jE1 PRO 449 HD3 -0.17 0.16 -0.09 -0.04 3.65 3.50 1d0jE1 ASP 450 H -0.31 0.12 0.11 -0.55 8.40 7.78 1d0jE1 ASP 450 HA -0.03 0.15 0.70 -0.75 4.63 4.69 1d0jE1 ASP 450 HB2 0.03 0.09 0.12 -0.04 2.71 2.91 1d0jE1 ASP 450 HB3 0.13 -0.03 0.24 -0.04 2.70 2.99 1d0jE1 VAL 451 H -0.02 0.34 0.06 -0.55 8.24 8.06 1d0jE1 VAL 451 HA 0.11 0.11 0.18 -0.75 4.13 3.77 1d0jE1 VAL 451 HB 0.03 -0.05 0.03 -0.04 2.12 2.09 1d0jE1 VAL 451 HG13 0.07 0.01 -0.03 -0.04 0.97 0.99 1d0jE1 VAL 451 HG23 -0.01 0.05 0.01 -0.04 0.95 0.96 1d0jE1 THR 452 H 0.08 -0.02 -0.57 -0.55 8.28 7.21 1d0jE1 THR 452 HA 0.08 0.20 0.69 -0.75 4.39 4.61 1d0jE1 THR 452 HB 0.05 0.00 0.10 -0.04 4.32 4.44 1d0jE1 THR 452 HG23 0.04 -0.01 -0.05 -0.04 1.22 1.17 1d0jE1 SER 453 H 0.20 0.80 0.04 -0.55 8.46 8.96 1d0jE1 SER 453 HA 0.10 0.09 0.57 -0.75 4.49 4.50 1d0jE1 SER 453 HB2 0.23 0.02 0.16 -0.04 3.95 4.32 1d0jE1 SER 453 HB3 0.55 0.06 0.11 -0.04 3.93 4.61 1d0jE1 SER 454 H 0.04 0.17 0.18 -0.55 8.46 8.30 1d0jE1 SER 454 HA 0.03 0.20 0.59 -0.75 4.49 4.56 1d0jE1 SER 454 HB2 -0.02 0.03 0.17 -0.04 3.95 4.09 1d0jE1 SER 454 HB3 0.00 0.06 0.12 -0.04 3.93 4.06 1d0jE1 SER 455 H -0.05 0.02 -0.34 -0.55 8.46 7.55 1d0jE1 SER 455 HA -0.21 0.08 0.92 -0.75 4.49 4.52 1d0jE1 SER 455 HB2 -0.54 0.02 0.14 -0.04 3.95 3.52 1d0jE1 SER 455 HB3 -0.21 0.22 0.15 -0.04 3.93 4.04 1d0jE1 PHE 456 H 0.10 0.18 -0.30 -0.55 8.34 7.77 1d0jE1 PHE 456 HA 0.27 0.24 0.92 -0.75 4.62 5.30 1d0jE1 PHE 456 HB2 0.21 0.08 -0.08 -0.04 3.15 3.31 1d0jE1 PHE 456 HB3 0.36 0.16 0.18 -0.04 3.06 3.72 1d0jE1 PHE 456 HD2 0.37 0.04 -0.06 -0.04 7.28 7.59 1d0jE1 PHE 456 HE2 0.33 -0.01 -0.05 -0.04 7.38 7.61 1d0jE1 PHE 456 HZ 0.22 0.03 -0.09 -0.04 7.32 7.44 1d0jE1 GLN 457 H 0.09 0.05 -0.32 -0.55 8.47 7.74 1d0jE1 GLN 457 HA 0.24 0.08 0.67 -0.75 4.36 4.60 1d0jE1 GLN 457 HB2 -0.02 0.03 -0.08 -0.04 2.15 2.04 1d0jE1 GLN 457 HB3 -0.01 0.01 0.05 -0.04 2.02 2.03 1d0jE1 GLN 457 HG2 0.10 0.05 0.13 -0.04 2.40 2.63 1d0jE1 GLN 457 HG3 0.05 -0.03 -0.02 -0.04 2.39 2.34 1d0jE1 GLN 457 HE21 0.18 0.24 0.02 -0.04 6.97 7.37 1d0jE1 GLN 457 HE22 0.21 0.27 -0.13 -0.04 7.69 8.00 1d0jE1 ARG 458 H -0.25 0.08 0.07 -0.55 8.46 7.81 1d0jE1 ARG 458 HA -2.26 0.08 0.34 -0.75 4.34 1.75 1d0jE1 ARG 458 HB2 -1.69 0.00 0.05 -0.04 1.90 0.23 1d0jE1 ARG 458 HB3 -0.56 -0.05 0.08 -0.04 1.80 1.22 1d0jE1 ARG 458 HG2 -0.54 0.19 -0.25 -0.04 1.67 1.03 1d0jE1 ARG 458 HG3 -1.18 -0.03 -0.03 -0.04 1.67 0.39 1d0jE1 ARG 458 HD2 -0.40 0.07 -0.12 -0.04 3.22 2.73 1d0jE1 ARG 458 HD3 -0.29 -0.04 -0.07 -0.04 3.22 2.78 1d0jE1 PRO 459 HA -0.20 -0.05 0.32 -0.51 4.44 4.00 1d0jE1 PRO 459 HB2 -0.17 -0.06 -0.09 -0.04 2.28 1.93 1d0jE1 PRO 459 HB3 -0.15 0.09 -0.17 -0.04 2.02 1.76 1d0jE1 PRO 459 HG2 -0.07 0.16 -0.46 -0.04 2.03 1.62 1d0jE1 PRO 459 HG3 -0.16 0.10 -0.14 -0.04 2.03 1.78 1d0jE1 PRO 459 HD2 -0.57 0.00 0.12 -0.04 3.68 3.19 1d0jE1 PRO 459 HD3 -1.03 0.14 0.14 -0.04 3.65 2.87 1d0jE1 VAL 460 H -0.13 -0.11 0.16 -0.55 8.24 7.61 1d0jE1 VAL 460 HA -0.11 0.19 0.79 -0.75 4.13 4.24 1d0jE1 VAL 460 HB -0.08 -0.07 0.07 -0.04 2.12 1.99 1d0jE1 VAL 460 HG13 -0.06 -0.01 -0.05 -0.04 0.97 0.80 1d0jE1 VAL 460 HG23 -0.10 0.03 -0.09 -0.04 0.95 0.75 1d0jE1 ASN 461 H -0.10 -0.06 0.11 -0.55 8.53 7.93 1d0jE1 ASN 461 HA -0.07 0.19 0.74 -0.75 4.76 4.87 1d0jE1 ASN 461 HB2 -0.08 0.19 0.08 -0.04 2.88 3.02 1d0jE1 ASN 461 HB3 -0.07 -0.09 0.18 -0.04 2.79 2.77 1d0jE1 ASN 461 HD21 -0.05 0.00 0.00 -0.04 7.03 6.94 1d0jE1 ASN 461 HD22 -0.05 0.03 0.04 -0.04 7.74 7.71 1d0jE1 ASP 462 H -0.08 0.13 0.14 -0.55 8.40 8.03 1d0jE1 ASP 462 HA -0.10 0.10 0.37 -0.75 4.63 4.24 1d0jE1 ASP 462 HB2 -0.09 -0.00 0.14 -0.04 2.71 2.72 1d0jE1 ASP 462 HB3 -0.13 -0.00 0.07 -0.04 2.70 2.60 1d0jE1 MET 463 H -0.12 0.10 -0.24 -0.55 8.47 7.66 1d0jE1 MET 463 HA -0.18 0.16 0.86 -0.75 4.52 4.61 1d0jE1 MET 463 HB2 -0.15 -0.06 -0.03 -0.04 2.15 1.86 1d0jE1 MET 463 HB3 -0.17 0.10 -0.07 -0.04 2.03 1.84 1d0jE1 MET 463 HG2 -0.30 0.06 -0.17 -0.04 2.63 2.18 1d0jE1 MET 463 HG3 -0.26 -0.12 -0.46 -0.04 2.56 1.68 1d0jE1 MET 463 HE3 -0.97 0.00 -0.11 -0.04 2.10 0.98 1d0jE1 ASN 464 H -0.17 0.54 0.17 -0.55 8.53 8.52 1d0jE1 ASN 464 HA -0.12 0.04 0.62 -0.75 4.76 4.55 1d0jE1 ASN 464 HB2 -0.19 0.07 0.19 -0.04 2.88 2.91 1d0jE1 ASN 464 HB3 -0.16 -0.15 0.33 -0.04 2.79 2.77 1d0jE1 ASN 464 HD21 -0.12 0.42 -0.18 -0.04 7.03 7.11 1d0jE1 ASN 464 HD22 -0.12 0.15 -0.16 -0.04 7.74 7.58 1d0jE1 ILE 465 H -0.12 0.18 0.12 -0.55 8.25 7.88 1d0jE1 ILE 465 HA -0.07 0.09 0.64 -0.75 4.18 4.08 1d0jE1 ILE 465 HB -0.08 -0.09 0.05 -0.04 1.89 1.73 1d0jE1 ILE 465 HG12 -0.05 0.04 -0.03 -0.04 1.49 1.40 1d0jE1 ILE 465 HG13 -0.07 -0.02 -0.02 -0.04 1.21 1.06 1d0jE1 ILE 465 HG23 -0.06 0.04 -0.10 -0.04 0.93 0.77 1d0jE1 ILE 465 HD13 -0.04 -0.01 -0.01 -0.04 0.88 0.78 1d0jE1 ALA 466 H -0.07 0.09 0.10 -0.55 8.40 7.98 1d0jE1 ALA 466 HA -0.03 0.26 0.48 -0.75 4.34 4.29 1d0jE1 ALA 466 HB3 -0.00 -0.03 -0.09 -0.04 1.41 1.24 1d0jE1 SER 467 H 0.20 0.55 0.34 -0.55 8.46 9.01 1d0jE1 SER 467 HA 0.37 0.06 0.57 -0.75 4.49 4.74 1d0jE1 SER 467 HB2 0.07 -0.03 0.09 -0.04 3.95 4.04 1d0jE1 SER 467 HB3 0.02 0.10 -0.23 -0.04 3.93 3.79 1d0jE1 GLY 468 H 0.06 0.17 -0.01 -0.55 8.43 8.11 1d0jE1 GLY 468 HA2 -0.47 0.09 0.36 -0.51 4.01 3.48 1d0jE1 GLY 468 HA3 -0.04 0.05 0.59 -0.51 4.01 4.11 1d0jE1 CYS 469 H -0.45 0.67 0.17 -0.55 8.50 8.34 1d0jE1 CYS 469 HA -0.14 0.23 1.00 -0.75 4.58 4.92 1d0jE1 CYS 469 HB2 0.03 -0.02 0.18 -0.04 2.97 3.11 1d0jE1 CYS 469 HB3 0.09 0.04 -0.08 -0.04 2.97 2.97 1d0jE1 PRO 470 HA -0.09 0.01 0.37 -0.51 4.44 4.21 1d0jE1 PRO 470 HB2 -0.02 0.05 -0.02 -0.04 2.28 2.24 1d0jE1 PRO 470 HB3 0.06 0.03 0.01 -0.04 2.02 2.08 1d0jE1 PRO 470 HG2 0.04 0.06 0.02 -0.04 2.03 2.11 1d0jE1 PRO 470 HG3 0.15 0.01 -0.07 -0.04 2.03 2.08 1d0jE1 PRO 470 HD2 -0.07 0.12 0.16 -0.04 3.68 3.84 1d0jE1 PRO 470 HD3 -0.14 0.30 -0.03 -0.04 3.65 3.74 1d0jE1 LEU 471 H -0.10 0.14 -0.29 -0.55 8.37 7.58 1d0jE1 LEU 471 HA -0.39 0.14 0.60 -0.75 4.35 3.95 1d0jE1 LEU 471 HB2 -0.18 0.03 0.06 -0.04 1.64 1.50 1d0jE1 LEU 471 HB3 -0.57 0.04 0.06 -0.04 1.64 1.13 1d0jE1 LEU 471 HG -0.09 -0.13 -0.16 -0.04 1.64 1.22 1d0jE1 LEU 471 HD13 -0.06 0.01 -0.03 -0.04 0.93 0.81 1d0jE1 LEU 471 HD23 -0.06 0.05 -0.37 -0.04 0.89 0.47 1d0jE1 PHE 472 H 0.07 0.36 -0.39 -0.55 8.34 7.83 1d0jE1 PHE 472 HA -0.07 0.01 0.32 -0.75 4.62 4.12 1d0jE1 PHE 472 HB2 -0.08 0.03 0.19 -0.04 3.15 3.25 1d0jE1 PHE 472 HB3 -0.02 0.22 0.14 -0.04 3.06 3.36 1d0jE1 PHE 472 HD2 0.00 -0.01 -0.14 -0.04 7.28 7.09 1d0jE1 PHE 472 HE2 0.01 0.04 -0.25 -0.04 7.38 7.14 1d0jE1 PHE 472 HZ 0.03 -0.04 -0.41 -0.04 7.32 6.85 1d0jE1 CYS 473 H 0.09 0.25 -0.02 -0.55 8.50 8.27 1d0jE1 CYS 473 HA -0.14 0.19 0.57 -0.75 4.58 4.44 1d0jE1 CYS 473 HB2 -0.58 0.11 -0.22 -0.04 2.97 2.24 1d0jE1 CYS 473 HB3 -0.07 -0.07 -0.08 -0.04 2.97 2.70 1d0jE1 PRO 474 HA -0.08 0.14 0.54 -0.51 4.44 4.54 1d0jE1 PRO 474 HB2 -0.00 -0.13 0.10 -0.04 2.28 2.21 1d0jE1 PRO 474 HB3 -0.08 0.08 0.10 -0.04 2.02 2.08 1d0jE1 PRO 474 HG2 0.07 0.07 0.07 -0.04 2.03 2.20 1d0jE1 PRO 474 HG3 0.41 0.08 0.04 -0.04 2.03 2.51 1d0jE1 PRO 474 HD2 -0.02 0.09 0.18 -0.04 3.68 3.88 1d0jE1 PRO 474 HD3 0.01 0.24 0.15 -0.04 3.65 4.01 1d0jE1 VAL 475 H -0.08 0.74 0.38 -0.55 8.24 8.73 1d0jE1 VAL 475 HA 0.05 0.06 0.28 -0.75 4.13 3.76 1d0jE1 VAL 475 HB -0.03 0.02 0.11 -0.04 2.12 2.18 1d0jE1 VAL 475 HG13 0.03 -0.01 -0.15 -0.04 0.97 0.80 1d0jE1 VAL 475 HG23 0.02 0.07 -0.36 -0.04 0.95 0.64 1d0jE1 SER 476 H -0.03 0.14 -0.23 -0.55 8.46 7.79 1d0jE1 SER 476 HA 0.02 0.05 0.33 -0.75 4.49 4.13 1d0jE1 SER 476 HB2 0.01 0.02 0.01 -0.04 3.95 3.94 1d0jE1 SER 476 HB3 -0.01 0.02 0.06 -0.04 3.93 3.95 1d0jE1 LYS 477 H 0.00 0.30 -0.44 -0.55 8.42 7.72 1d0jE1 LYS 477 HA 0.05 -0.00 0.34 -0.75 4.32 3.95 1d0jE1 LYS 477 HB2 -0.02 -0.11 0.11 -0.04 1.87 1.82 1d0jE1 LYS 477 HB3 -0.07 0.26 -0.01 -0.04 1.79 1.94 1d0jE1 LYS 477 HG2 -0.18 -0.01 0.00 -0.04 1.46 1.23 1d0jE1 LYS 477 HG3 -0.11 -0.03 -0.02 -0.04 1.46 1.26 1d0jE1 LYS 477 HD2 0.08 -0.01 0.09 -0.04 1.69 1.81 1d0jE1 LYS 477 HD3 0.00 -0.01 0.05 -0.04 1.68 1.68 1d0jE1 LYS 477 HE2 -0.03 0.01 0.01 -0.04 2.99 2.95 1d0jE1 LYS 477 HE3 0.24 -0.02 0.02 -0.04 2.99 3.19 1d0jE1 MET 478 H 0.04 0.32 -0.79 -0.55 8.47 7.50 1d0jE1 MET 478 HA 0.19 0.06 0.73 -0.75 4.52 4.74 1d0jE1 MET 478 HB2 0.03 -0.02 0.02 -0.04 2.15 2.15 1d0jE1 MET 478 HB3 -0.05 0.00 -0.12 -0.04 2.03 1.82 1d0jE1 MET 478 HG2 0.01 0.09 -0.12 -0.04 2.63 2.57 1d0jE1 MET 478 HG3 0.11 0.11 0.17 -0.04 2.56 2.91 1d0jE1 MET 478 HE3 -0.08 -0.01 -0.11 -0.04 2.10 1.86 1d0jE1 GLU 479 H 0.17 0.10 0.05 -0.55 8.60 8.38 1d0jE1 GLU 479 HA 0.29 -0.02 0.27 -0.75 4.29 4.07 1d0jE1 ALA 480 H 0.06 0.05 0.09 -0.55 8.40 8.06 1d0jE1 ALA 480 HA 0.04 -0.05 0.38 -0.75 4.34 3.96 1d0jE1 ALA 480 HB3 0.03 -0.01 0.12 -0.04 1.41 1.51 1d0jE1 LYS 481 H 0.05 0.15 -0.12 -0.55 8.42 7.94 1d0jE1 LYS 481 HA 0.04 0.13 0.63 -0.75 4.32 4.37 1d0jE1 ASN 482 H 0.01 0.07 0.13 -0.55 8.53 8.20 1d0jE1 ASN 482 HA -0.02 0.03 0.35 -0.75 4.76 4.37 1d0jE1 ASN 482 HB2 0.08 -0.01 0.16 -0.04 2.88 3.07 1d0jE1 ASN 482 HB3 0.01 -0.01 0.22 -0.04 2.79 2.97 1d0jE1 ASN 482 HD21 0.06 0.06 -0.04 -0.04 7.03 7.08 1d0jE1 ASN 482 HD22 0.09 -0.04 0.04 -0.04 7.74 7.78 1d0jE1 SER 483 H -0.16 0.06 0.26 -0.55 8.46 8.08 1d0jE1 SER 483 HA -0.09 0.26 0.54 -0.75 4.49 4.44 1d0jE1 SER 483 HB2 -0.29 -0.02 -0.06 -0.04 3.95 3.55 1d0jE1 SER 483 HB3 -0.19 -0.14 0.07 -0.04 3.93 3.63 1d0jE1 TYR 484 H 0.02 0.18 0.24 -0.55 8.29 8.17 1d0jE1 TYR 484 HA -0.00 0.08 1.00 -0.75 4.56 4.89 1d0jE1 TYR 484 HB2 -0.06 0.00 0.10 -0.04 3.06 3.06 1d0jE1 TYR 484 HB3 -0.05 0.03 0.07 -0.04 2.98 2.99 1d0jE1 TYR 484 HD2 0.01 0.12 -0.12 -0.04 7.15 7.13 1d0jE1 TYR 484 HE2 0.00 0.04 0.10 -0.04 6.85 6.96 1d0jE1 VAL 485 H 0.02 0.18 0.04 -0.55 8.24 7.94 1d0jE1 VAL 485 HA -0.15 0.36 0.91 -0.75 4.13 4.49 1d0jE1 VAL 485 HB -0.01 0.17 0.09 -0.04 2.12 2.32 1d0jE1 VAL 485 HG13 -0.04 -0.04 -0.16 -0.04 0.97 0.68 1d0jE1 VAL 485 HG23 -0.32 -0.02 -0.14 -0.04 0.95 0.43 1d0jE1 ARG 486 H -0.00 0.60 0.22 -0.55 8.46 8.73 1d0jE1 ARG 486 HA 0.01 0.17 0.85 -0.75 4.34 4.62 1d0jE1 ARG 486 HB2 0.01 0.06 -0.20 -0.04 1.90 1.72 1d0jE1 ARG 486 HB3 0.05 0.02 -0.01 -0.04 1.80 1.82 1d0jE1 ARG 486 HG2 0.02 -0.01 -0.23 -0.04 1.67 1.41 1d0jE1 ARG 486 HG3 0.01 -0.01 0.04 -0.04 1.67 1.66 1d0jE1 ARG 486 HD2 0.01 -0.00 -0.06 -0.04 3.22 3.13 1d0jE1 ARG 486 HD3 0.00 -0.02 -0.04 -0.04 3.22 3.12 1d0jE1 ASP 487 H 0.02 0.20 0.12 -0.55 8.40 8.19 1d0jE1 ASP 487 HA 0.02 0.04 0.33 -0.75 4.63 4.26 1d0jE1 ASP 487 HB2 0.04 0.20 -0.13 -0.04 2.71 2.78 1d0jE1 ASP 487 HB3 0.03 -0.00 0.21 -0.04 2.70 2.89 1d0jE1 ASP 488 H 0.03 0.08 -0.31 -0.55 8.40 7.66 1d0jE1 ASP 488 HA 0.09 0.02 0.22 -0.75 4.63 4.21 1d0jE1 ASP 488 HB2 0.05 0.03 -0.08 -0.04 2.71 2.67 1d0jE1 ASP 488 HB3 0.04 0.22 0.00 -0.04 2.70 2.92 1d0jE1 ALA 489 H -0.02 0.24 -0.16 -0.55 8.40 7.91 1d0jE1 ALA 489 HA -0.08 0.19 0.78 -0.75 4.34 4.48 1d0jE1 ALA 489 HB3 -0.12 0.03 -0.08 -0.04 1.41 1.19 1d0jE1 ILE 490 H -0.34 0.45 0.32 -0.55 8.25 8.13 1d0jE1 ILE 490 HA -0.09 0.34 1.00 -0.75 4.18 4.68 1d0jE1 ILE 490 HB -0.20 0.04 0.08 -0.04 1.89 1.77 1d0jE1 ILE 490 HG12 -0.29 0.04 0.07 -0.04 1.49 1.27 1d0jE1 ILE 490 HG13 -0.30 -0.01 -0.31 -0.04 1.21 0.54 1d0jE1 ILE 490 HG23 -0.82 -0.00 -0.26 -0.04 0.93 -0.20 1d0jE1 ILE 490 HD13 -0.18 -0.00 -0.12 -0.04 0.88 0.54 1d0jE1 PHE 491 H 0.16 0.31 0.24 -0.55 8.34 8.49 1d0jE1 PHE 491 HA -0.09 0.35 1.20 -0.75 4.62 5.33 1d0jE1 PHE 491 HB2 -0.02 -0.06 0.10 -0.04 3.15 3.13 1d0jE1 PHE 491 HB3 -0.04 0.03 -0.11 -0.04 3.06 2.90 1d0jE1 PHE 491 HD2 -0.04 0.01 -0.19 -0.04 7.28 7.02 1d0jE1 PHE 491 HE2 -0.03 0.03 -0.13 -0.04 7.38 7.21 1d0jE1 PHE 491 HZ -0.02 0.01 -0.10 -0.04 7.32 7.17 1d0jE1 ILE 492 H 0.02 0.89 0.39 -0.55 8.25 9.00 1d0jE1 ILE 492 HA 0.12 0.24 0.99 -0.75 4.18 4.78 1d0jE1 ILE 492 HB 0.32 -0.04 0.13 -0.04 1.89 2.27 1d0jE1 ILE 492 HG12 -0.16 -0.02 -0.13 -0.04 1.49 1.13 1d0jE1 ILE 492 HG13 -0.06 -0.02 -0.09 -0.04 1.21 1.00 1d0jE1 ILE 492 HG23 0.22 0.01 -0.11 -0.04 0.93 1.01 1d0jE1 ILE 492 HD13 0.07 0.01 -0.08 -0.04 0.88 0.84 1d0jE1 LYS 493 H 0.11 0.54 0.31 -0.55 8.42 8.82 1d0jE1 LYS 493 HA 0.04 0.33 1.19 -0.75 4.32 5.13 1d0jE1 LYS 493 HB2 0.00 -0.04 -0.13 -0.04 1.87 1.66 1d0jE1 LYS 493 HB3 0.00 -0.08 0.02 -0.04 1.79 1.68 1d0jE1 LYS 493 HG2 -0.01 -0.00 -0.34 -0.04 1.46 1.07 1d0jE1 LYS 493 HG3 -0.04 0.14 -0.04 -0.04 1.46 1.49 1d0jE1 LYS 493 HD2 -0.06 -0.02 -0.12 -0.04 1.69 1.45 1d0jE1 LYS 493 HD3 -0.08 -0.06 -0.13 -0.04 1.68 1.37 1d0jE1 LYS 493 HE2 -0.03 0.01 -0.16 -0.04 2.99 2.77 1d0jE1 LYS 493 HE3 -0.03 0.02 -0.14 -0.04 2.99 2.80 1d0jE1 ALA 494 H 0.01 0.73 0.39 -0.55 8.40 8.99 1d0jE1 ALA 494 HA 0.05 0.34 1.12 -0.75 4.34 5.09 1d0jE1 ALA 494 HB3 0.08 -0.03 -0.02 -0.04 1.41 1.40 1d0jE1 ILE 495 H 0.01 0.55 0.27 -0.55 8.25 8.53 1d0jE1 ILE 495 HA 0.04 0.29 0.98 -0.75 4.18 4.74 1d0jE1 ILE 495 HB -0.01 -0.06 0.15 -0.04 1.89 1.93 1d0jE1 ILE 495 HG12 0.01 0.08 -0.09 -0.04 1.49 1.44 1d0jE1 ILE 495 HG13 0.00 -0.06 -0.60 -0.04 1.21 0.51 1d0jE1 ILE 495 HG23 0.00 -0.01 -0.17 -0.04 0.93 0.71 1d0jE1 ILE 495 HD13 -0.01 -0.01 -0.12 -0.04 0.88 0.70 1d0jE1 VAL 496 H 0.13 0.82 0.23 -0.55 8.24 8.87 1d0jE1 VAL 496 HA -0.04 0.14 0.83 -0.75 4.13 4.31 1d0jE1 VAL 496 HB 0.19 -0.05 0.15 -0.04 2.12 2.36 1d0jE1 VAL 496 HG13 0.16 0.05 -0.11 -0.04 0.97 1.03 1d0jE1 VAL 496 HG23 0.30 0.00 -0.07 -0.04 0.95 1.14 1d0jE1 ASP 497 H -0.08 0.61 0.31 -0.55 8.40 8.70 1d0jE1 ASP 497 HA -0.02 -0.01 0.39 -0.75 4.63 4.24 1d0jE1 ASP 497 HB2 -0.08 0.05 0.17 -0.04 2.71 2.81 1d0jE1 ASP 497 HB3 -0.10 -0.14 0.26 -0.04 2.70 2.67 1d0jE1 LEU 498 H -0.00 0.09 0.18 -0.55 8.37 8.08 1d0jE1 LEU 498 HA 0.00 0.31 0.95 -0.75 4.35 4.85 1d0jE1 LEU 498 HB2 0.02 -0.06 0.12 -0.04 1.64 1.68 1d0jE1 LEU 498 HB3 0.04 -0.04 0.20 -0.04 1.64 1.80 1d0jE1 LEU 498 HG 0.05 0.08 -0.00 -0.04 1.64 1.73 1d0jE1 LEU 498 HD13 0.07 0.03 0.02 -0.04 0.93 1.01 1d0jE1 LEU 498 HD23 0.10 0.02 -0.16 -0.04 0.89 0.81 1d0jE1 THR 499 H -0.04 0.04 -0.17 -0.55 8.28 7.56 1d0jE1 THR 499 HA -0.02 -0.00 0.45 -0.75 4.39 4.06 1d0jE1 THR 499 HB -0.06 0.03 0.11 -0.04 4.32 4.36 1d0jE1 THR 499 HG23 -0.03 0.01 -0.09 -0.04 1.22 1.06 1d0jE1 GLY 500 H -0.02 0.09 0.22 -0.55 8.43 8.17 1d0jE1 GLY 500 HA2 -0.02 -0.01 0.34 -0.51 4.01 3.80 1d0jE1 GLY 500 HA3 -0.03 0.15 0.54 -0.51 4.01 4.16 1d0jE1 LEU 501 H -0.00 0.39 -0.15 -0.55 8.37 8.07 1d0jE1 LEU 501 HA 0.01 0.24 0.77 -0.75 4.35 4.61 1d0jE1 LEU 501 HB2 0.04 0.10 0.05 -0.04 1.64 1.79 1d0jE1 LEU 501 HB3 0.06 -0.05 0.02 -0.04 1.64 1.63 1d0jE1 LEU 501 HG -0.00 0.09 -0.48 -0.04 1.64 1.21 1d0jE1 LEU 501 HD13 0.11 -0.03 -0.04 -0.04 0.93 0.93 1d0jE1 LEU 501 HD23 0.08 0.04 -0.13 -0.04 0.89 0.84