============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TRP 11 1.040 122.149 34.829 86.461 -99.200 -91.000 TRP6 11 1.020 122.382 35.873 88.578 -99.200 -91.000 TYR 39 0.840 130.618 46.015 74.445 -99.200 -91.000 HIS 40 0.900 132.393 52.436 77.634 -99.200 -91.000 TRP 46 1.040 130.454 45.285 68.381 -99.200 -91.000 TRP6 46 1.020 131.097 43.018 68.227 -99.200 -91.000 PHE 59 1.000 121.375 32.358 70.728 -99.200 -91.000 TRP 60 1.040 129.983 36.708 74.959 -99.200 -91.000 TRP6 60 1.020 131.263 37.015 72.960 -99.200 -91.000 TRP 63 1.040 125.889 32.781 79.973 -99.200 -91.000 TRP6 63 1.020 124.357 32.357 81.748 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2plsJ1 SER 343 HA -0.01 -0.12 0.01 -0.75 4.49 3.61 2plsJ1 SER 343 HB2 -0.00 0.00 0.03 -0.04 3.95 3.94 2plsJ1 SER 343 HB3 -0.01 -0.00 0.05 -0.04 3.93 3.93 2plsJ1 ASN 344 H -0.00 0.11 0.13 -0.55 8.53 8.23 2plsJ1 ASN 344 HA -0.03 0.10 0.75 -0.75 4.76 4.83 2plsJ1 ASN 344 HB2 0.01 -0.05 0.16 -0.04 2.88 2.96 2plsJ1 ASN 344 HB3 -0.00 0.08 -0.34 -0.04 2.79 2.48 2plsJ1 ASN 344 HD21 0.03 -0.00 -0.05 -0.04 7.03 6.97 2plsJ1 ASN 344 HD22 0.02 0.00 -0.03 -0.04 7.74 7.69 2plsJ1 ALA 345 H 0.05 0.24 0.15 -0.55 8.40 8.29 2plsJ1 ALA 345 HA 0.13 0.27 1.04 -0.75 4.34 5.02 2plsJ1 ALA 345 HB3 -0.10 0.01 -0.09 -0.04 1.41 1.19 2plsJ1 VAL 346 H 0.27 0.72 0.36 -0.55 8.24 9.04 2plsJ1 VAL 346 HA 0.19 0.12 0.69 -0.75 4.13 4.37 2plsJ1 VAL 346 HB 0.06 0.04 0.15 -0.04 2.12 2.33 2plsJ1 VAL 346 HG13 0.07 -0.00 -0.06 -0.04 0.97 0.94 2plsJ1 VAL 346 HG23 -0.00 -0.00 -0.13 -0.04 0.95 0.77 2plsJ1 GLN 347 H -0.22 0.16 0.13 -0.55 8.47 8.00 2plsJ1 GLN 347 HA -0.80 0.16 0.83 -0.75 4.36 3.80 2plsJ1 GLN 347 HB2 -2.10 -0.03 0.02 -0.04 2.15 0.00 2plsJ1 GLN 347 HB3 -0.58 -0.05 0.12 -0.04 2.02 1.46 2plsJ1 GLN 347 HG2 -0.52 0.13 -0.06 -0.04 2.40 1.91 2plsJ1 GLN 347 HG3 -1.24 0.18 -0.18 -0.04 2.39 1.11 2plsJ1 GLN 347 HE21 0.02 -0.07 0.04 -0.04 6.97 6.93 2plsJ1 GLN 347 HE22 -0.40 0.55 0.14 -0.04 7.69 7.94 2plsJ1 ARG 348 H -0.26 0.87 0.29 -0.55 8.46 8.81 2plsJ1 ARG 348 HA -0.10 0.12 0.68 -0.75 4.34 4.29 2plsJ1 ARG 348 HB2 -0.07 -0.06 0.05 -0.04 1.90 1.77 2plsJ1 ARG 348 HB3 -0.05 -0.12 0.16 -0.04 1.80 1.75 2plsJ1 ARG 348 HG2 -0.03 0.01 -0.02 -0.04 1.67 1.59 2plsJ1 ARG 348 HG3 -0.05 0.05 -0.09 -0.04 1.67 1.54 2plsJ1 ARG 348 HD2 0.02 0.03 -0.14 -0.04 3.22 3.09 2plsJ1 ARG 348 HD3 -0.00 -0.04 -0.12 -0.04 3.22 3.02 2plsJ1 GLU 349 H -0.06 0.13 0.16 -0.55 8.60 8.29 2plsJ1 GLU 349 HA -0.08 0.17 0.44 -0.75 4.29 4.08 2plsJ1 GLU 349 HB2 -0.03 -0.02 0.10 -0.04 2.09 2.09 2plsJ1 GLU 349 HB3 -0.04 0.04 0.11 -0.04 1.99 2.06 2plsJ1 GLU 349 HG2 -0.04 -0.04 0.11 -0.04 2.34 2.32 2plsJ1 GLU 349 HG3 -0.03 0.02 0.06 -0.04 2.34 2.34 2plsJ1 ASP 350 H -0.05 0.02 -0.18 -0.55 8.40 7.64 2plsJ1 ASP 350 HA -0.03 0.21 0.71 -0.75 4.63 4.77 2plsJ1 ASP 350 HB2 -0.01 0.05 0.17 -0.04 2.71 2.88 2plsJ1 ASP 350 HB3 -0.02 -0.00 0.07 -0.04 2.70 2.71 2plsJ1 GLY 351 H -0.12 0.42 -0.58 -0.55 8.43 7.60 2plsJ1 GLY 351 HA2 -0.20 0.06 0.28 -0.51 4.01 3.64 2plsJ1 GLY 351 HA3 -0.05 0.11 0.58 -0.51 4.01 4.14 2plsJ1 SER 352 H -0.05 -0.07 -0.41 -0.55 8.46 7.38 2plsJ1 SER 352 HA 0.22 0.18 0.69 -0.75 4.49 4.82 2plsJ1 SER 352 HB2 0.15 0.21 0.10 -0.04 3.95 4.37 2plsJ1 SER 352 HB3 0.09 -0.02 0.10 -0.04 3.93 4.06 2plsJ1 TRP 353 H 0.34 0.67 0.39 -0.55 7.97 8.82 2plsJ1 TRP 353 HA 0.03 0.15 0.89 -0.75 4.62 4.93 2plsJ1 TRP 353 HB2 -0.07 -0.03 0.13 -0.04 3.23 3.22 2plsJ1 TRP 353 HB3 -0.07 -0.00 -0.17 -0.04 3.23 2.95 2plsJ1 TRP 353 HD1 0.14 -0.03 -0.02 -0.04 7.22 7.27 2plsJ1 TRP 353 HE1 0.15 0.04 -0.01 -0.04 10.20 10.34 2plsJ1 TRP 353 HE3 -0.03 0.03 -0.36 -0.04 7.59 7.19 2plsJ1 TRP 353 HZ2 0.04 0.04 -0.00 -0.04 7.44 7.47 2plsJ1 TRP 353 HZ3 -0.01 0.01 -0.35 -0.04 7.13 6.73 2plsJ1 TRP 353 HH2 0.01 -0.02 -0.04 -0.04 7.19 7.10 2plsJ1 LEU 354 H 0.17 0.83 0.43 -0.55 8.37 9.26 2plsJ1 LEU 354 HA 0.10 0.29 1.05 -0.75 4.35 5.04 2plsJ1 LEU 354 HB2 0.08 0.01 0.23 -0.04 1.64 1.91 2plsJ1 LEU 354 HB3 0.06 -0.01 0.04 -0.04 1.64 1.69 2plsJ1 LEU 354 HG 0.04 -0.05 -0.09 -0.04 1.64 1.49 2plsJ1 LEU 354 HD13 0.02 -0.01 -0.06 -0.04 0.93 0.84 2plsJ1 LEU 354 HD23 0.04 0.01 -0.03 -0.04 0.89 0.87 2plsJ1 LEU 355 H 0.06 0.66 0.32 -0.55 8.37 8.86 2plsJ1 LEU 355 HA 0.04 0.24 1.08 -0.75 4.35 4.96 2plsJ1 LEU 355 HB2 -0.02 -0.06 0.04 -0.04 1.64 1.55 2plsJ1 LEU 355 HB3 -0.06 0.10 -0.04 -0.04 1.64 1.60 2plsJ1 LEU 355 HG 0.04 -0.05 -0.29 -0.04 1.64 1.30 2plsJ1 LEU 355 HD13 -0.21 0.00 -0.12 -0.04 0.93 0.56 2plsJ1 LEU 355 HD23 -0.23 0.01 -0.12 -0.04 0.89 0.51 2plsJ1 ASP 356 H 0.00 0.64 0.33 -0.55 8.40 8.82 2plsJ1 ASP 356 HA 0.01 0.29 0.66 -0.75 4.63 4.83 2plsJ1 ASP 356 HB2 0.01 0.02 0.19 -0.04 2.71 2.88 2plsJ1 ASP 356 HB3 -0.01 -0.16 0.13 -0.04 2.70 2.62 2plsJ1 GLY 357 H -0.00 0.49 -0.00 -0.55 8.43 8.36 2plsJ1 GLY 357 HA2 -0.02 0.02 0.28 -0.51 4.01 3.78 2plsJ1 GLY 357 HA3 -0.01 0.42 0.24 -0.51 4.01 4.16 2plsJ1 LEU 358 H -0.01 0.07 -0.38 -0.55 8.37 7.50 2plsJ1 LEU 358 HA -0.00 0.10 0.54 -0.75 4.35 4.24 2plsJ1 LEU 358 HB2 -0.00 -0.00 0.06 -0.04 1.64 1.65 2plsJ1 LEU 358 HB3 -0.01 0.02 0.02 -0.04 1.64 1.63 2plsJ1 LEU 358 HG -0.00 -0.01 0.03 -0.04 1.64 1.62 2plsJ1 LEU 358 HD13 0.00 0.01 -0.08 -0.04 0.93 0.81 2plsJ1 LEU 358 HD23 -0.00 0.01 -0.00 -0.04 0.89 0.85 2plsJ1 ILE 359 H -0.03 0.36 -0.39 -0.55 8.25 7.64 2plsJ1 ILE 359 HA -0.03 0.11 0.35 -0.75 4.18 3.85 2plsJ1 ILE 359 HB -0.05 0.04 0.00 -0.04 1.89 1.84 2plsJ1 ILE 359 HG12 -0.09 0.05 -0.11 -0.04 1.49 1.30 2plsJ1 ILE 359 HG13 -0.07 0.05 0.03 -0.04 1.21 1.18 2plsJ1 ILE 359 HG23 -0.08 0.01 -0.06 -0.04 0.93 0.77 2plsJ1 ILE 359 HD13 -0.15 0.01 -0.20 -0.04 0.88 0.50 2plsJ1 ALA 360 H -0.03 0.08 0.24 -0.55 8.40 8.14 2plsJ1 ALA 360 HA 0.00 0.40 0.69 -0.75 4.34 4.68 2plsJ1 ALA 360 HB3 -0.02 -0.02 0.20 -0.04 1.41 1.53 2plsJ1 VAL 361 H -0.02 0.28 0.12 -0.55 8.24 8.07 2plsJ1 VAL 361 HA -0.05 0.06 0.32 -0.75 4.13 3.71 2plsJ1 VAL 361 HB -0.06 0.03 0.11 -0.04 2.12 2.16 2plsJ1 VAL 361 HG13 -0.07 0.00 -0.19 -0.04 0.97 0.67 2plsJ1 VAL 361 HG23 -0.05 0.03 -0.13 -0.04 0.95 0.75 2plsJ1 PRO 362 HA -0.04 0.10 0.40 -0.51 4.44 4.38 2plsJ1 PRO 362 HB2 -0.04 -0.02 0.03 -0.04 2.28 2.22 2plsJ1 PRO 362 HB3 -0.03 0.07 0.03 -0.04 2.02 2.05 2plsJ1 PRO 362 HG2 -0.03 0.07 0.06 -0.04 2.03 2.08 2plsJ1 PRO 362 HG3 -0.04 0.07 0.04 -0.04 2.03 2.07 2plsJ1 PRO 362 HD2 -0.03 0.04 0.00 -0.04 3.68 3.65 2plsJ1 PRO 362 HD3 -0.04 0.11 0.14 -0.04 3.65 3.82 2plsJ1 GLU 363 H -0.06 0.11 -0.23 -0.55 8.60 7.88 2plsJ1 GLU 363 HA -0.08 0.05 0.41 -0.75 4.29 3.91 2plsJ1 GLU 363 HB2 -0.06 -0.06 0.13 -0.04 2.09 2.06 2plsJ1 GLU 363 HB3 -0.10 0.06 -0.03 -0.04 1.99 1.89 2plsJ1 GLU 363 HG2 -0.08 -0.01 0.07 -0.04 2.34 2.28 2plsJ1 GLU 363 HG3 -0.05 -0.01 0.05 -0.04 2.34 2.29 2plsJ1 LEU 364 H -0.10 0.57 -0.26 -0.55 8.37 8.04 2plsJ1 LEU 364 HA -0.22 -0.02 0.23 -0.75 4.35 3.59 2plsJ1 LEU 364 HB2 -0.11 0.06 -0.13 -0.04 1.64 1.42 2plsJ1 LEU 364 HB3 -0.10 0.04 0.05 -0.04 1.64 1.59 2plsJ1 LEU 364 HG -0.15 -0.01 -0.32 -0.04 1.64 1.12 2plsJ1 LEU 364 HD13 -0.22 -0.01 -0.09 -0.04 0.93 0.56 2plsJ1 LEU 364 HD23 -0.12 -0.00 -0.15 -0.04 0.89 0.58 2plsJ1 LYS 365 H -0.08 0.67 -0.05 -0.55 8.42 8.40 2plsJ1 LYS 365 HA -0.05 -0.05 0.32 -0.75 4.32 3.78 2plsJ1 LYS 365 HB2 -0.03 0.05 -0.03 -0.04 1.87 1.83 2plsJ1 LYS 365 HB3 0.01 0.14 -0.06 -0.04 1.79 1.83 2plsJ1 LYS 365 HG2 -0.01 -0.07 -0.13 -0.04 1.46 1.21 2plsJ1 LYS 365 HG3 -0.04 0.19 -0.10 -0.04 1.46 1.47 2plsJ1 LYS 365 HD2 0.06 -0.02 -0.46 -0.04 1.69 1.23 2plsJ1 LYS 365 HD3 -0.00 -0.09 -0.25 -0.04 1.68 1.30 2plsJ1 LYS 365 HE2 -0.01 -0.06 -0.14 -0.04 2.99 2.73 2plsJ1 LYS 365 HE3 0.01 0.07 -0.15 -0.04 2.99 2.87 2plsJ1 ASP 366 H -0.10 0.41 -0.33 -0.55 8.40 7.83 2plsJ1 ASP 366 HA -0.05 0.10 0.76 -0.75 4.63 4.68 2plsJ1 ASP 366 HB2 -0.07 0.15 0.13 -0.04 2.71 2.88 2plsJ1 ASP 366 HB3 -0.07 -0.02 -0.03 -0.04 2.70 2.54 2plsJ1 THR 367 H -0.26 0.59 -0.00 -0.55 8.28 8.06 2plsJ1 THR 367 HA -0.43 0.02 0.44 -0.75 4.39 3.66 2plsJ1 THR 367 HB -0.61 0.06 0.09 -0.04 4.32 3.82 2plsJ1 THR 367 HG23 -1.70 -0.02 -0.12 -0.04 1.22 -0.67 2plsJ1 LEU 368 H -0.38 0.43 -0.19 -0.55 8.37 7.68 2plsJ1 LEU 368 HA -0.58 0.12 0.45 -0.75 4.35 3.58 2plsJ1 LEU 368 HB2 -0.47 0.10 -0.02 -0.04 1.64 1.20 2plsJ1 LEU 368 HB3 -1.23 -0.04 -0.02 -0.04 1.64 0.30 2plsJ1 LEU 368 HG -0.73 0.02 -0.08 -0.04 1.64 0.81 2plsJ1 LEU 368 HD13 -0.75 -0.02 -0.11 -0.04 0.93 0.01 2plsJ1 LEU 368 HD23 -1.67 -0.00 -0.18 -0.04 0.89 -1.01 2plsJ1 GLY 369 H -0.07 0.19 -0.51 -0.55 8.43 7.49 2plsJ1 GLY 369 HA2 0.05 0.05 0.31 -0.51 4.01 3.92 2plsJ1 GLY 369 HA3 0.15 -0.03 0.40 -0.51 4.01 4.02 2plsJ1 LEU 370 H 0.03 0.38 0.05 -0.55 8.37 8.29 2plsJ1 LEU 370 HA 0.19 0.07 0.59 -0.75 4.35 4.45 2plsJ1 LEU 370 HB2 0.11 -0.07 -0.09 -0.04 1.64 1.55 2plsJ1 LEU 370 HB3 0.31 0.08 0.00 -0.04 1.64 1.99 2plsJ1 LEU 370 HG -0.04 -0.01 -0.15 -0.04 1.64 1.39 2plsJ1 LEU 370 HD13 0.10 -0.01 -0.17 -0.04 0.93 0.82 2plsJ1 LEU 370 HD23 0.25 0.02 -0.17 -0.04 0.89 0.96 2plsJ1 ARG 371 H 0.12 0.08 0.18 -0.55 8.46 8.29 2plsJ1 ARG 371 HA 0.07 0.13 0.53 -0.75 4.34 4.31 2plsJ1 ARG 371 HB2 0.04 0.03 0.13 -0.04 1.90 2.06 2plsJ1 ARG 371 HB3 0.06 -0.05 0.08 -0.04 1.80 1.85 2plsJ1 ARG 371 HG2 0.05 -0.00 -0.02 -0.04 1.67 1.66 2plsJ1 ARG 371 HG3 0.04 0.02 0.04 -0.04 1.67 1.72 2plsJ1 ARG 371 HD2 0.02 -0.01 -0.01 -0.04 3.22 3.18 2plsJ1 ARG 371 HD3 0.01 0.00 0.00 -0.04 3.22 3.19 2plsJ1 ALA 372 H 0.27 0.16 0.06 -0.55 8.40 8.34 2plsJ1 ALA 372 HA 0.13 0.16 0.63 -0.75 4.34 4.50 2plsJ1 ALA 372 HB3 0.22 0.01 -0.08 -0.04 1.41 1.52 2plsJ1 VAL 373 H 0.06 0.18 0.11 -0.55 8.24 8.04 2plsJ1 VAL 373 HA -0.37 0.18 0.42 -0.75 4.13 3.60 2plsJ1 VAL 373 HB -0.26 0.12 0.00 -0.04 2.12 1.95 2plsJ1 VAL 373 HG13 -0.09 -0.01 -0.17 -0.04 0.97 0.66 2plsJ1 VAL 373 HG23 -0.13 -0.01 -0.13 -0.04 0.95 0.65 2plsJ1 PRO 374 HA -0.17 -0.03 0.42 -0.51 4.44 4.15 2plsJ1 PRO 374 HB2 -1.32 0.08 -0.08 -0.04 2.28 0.91 2plsJ1 PRO 374 HB3 -0.23 0.03 0.06 -0.04 2.02 1.84 2plsJ1 PRO 374 HG2 -0.59 0.08 -0.03 -0.04 2.03 1.44 2plsJ1 PRO 374 HG3 -0.61 0.10 -0.00 -0.04 2.03 1.48 2plsJ1 PRO 374 HD2 -1.02 0.12 0.11 -0.04 3.68 2.84 2plsJ1 PRO 374 HD3 -3.36 0.11 0.07 -0.04 3.65 0.44 2plsJ1 GLU 375 H -0.22 0.10 0.16 -0.55 8.60 8.09 2plsJ1 GLU 375 HA -0.22 0.01 0.31 -0.75 4.29 3.63 2plsJ1 GLU 375 HB2 -0.69 0.22 -0.16 -0.04 2.09 1.42 2plsJ1 GLU 375 HB3 -0.39 -0.07 0.14 -0.04 1.99 1.63 2plsJ1 GLU 375 HG2 -1.67 -0.00 -0.24 -0.04 2.34 0.38 2plsJ1 GLU 375 HG3 -0.67 0.06 -0.07 -0.04 2.34 1.62 2plsJ1 GLU 376 H -0.14 0.10 -0.08 -0.55 8.60 7.94 2plsJ1 GLU 376 HA -0.27 0.13 -0.04 -0.75 4.29 3.36 2plsJ1 GLU 376 HB2 -0.07 0.15 0.11 -0.04 2.09 2.23 2plsJ1 GLU 376 HB3 -0.06 -0.05 0.12 -0.04 1.99 1.95 2plsJ1 GLU 376 HG2 -0.07 0.00 -0.18 -0.04 2.34 2.06 2plsJ1 GLU 376 HG3 -0.12 -0.00 -0.02 -0.04 2.34 2.15 2plsJ1 GLU 377 H -0.11 0.08 -0.12 -0.55 8.60 7.91 2plsJ1 GLU 377 HA -0.12 0.25 0.95 -0.75 4.29 4.62 2plsJ1 GLU 377 HB2 -0.06 -0.01 0.14 -0.04 2.09 2.12 2plsJ1 GLU 377 HB3 -0.06 0.03 0.19 -0.04 1.99 2.11 2plsJ1 GLU 377 HG2 -0.06 -0.08 -0.18 -0.04 2.34 1.97 2plsJ1 GLU 377 HG3 -0.04 0.00 0.00 -0.04 2.34 2.26 2plsJ1 LYS 378 H -0.23 0.35 -0.29 -0.55 8.42 7.70 2plsJ1 LYS 378 HA -0.10 0.23 0.97 -0.75 4.32 4.68 2plsJ1 LYS 378 HB2 -0.18 0.02 -0.01 -0.04 1.87 1.66 2plsJ1 LYS 378 HB3 -0.09 0.01 0.07 -0.04 1.79 1.74 2plsJ1 LYS 378 HG2 -0.08 0.05 -0.25 -0.04 1.46 1.14 2plsJ1 LYS 378 HG3 -0.14 -0.16 -0.46 -0.04 1.46 0.66 2plsJ1 LYS 378 HD2 -0.12 -0.20 -0.06 -0.04 1.69 1.27 2plsJ1 LYS 378 HD3 -0.12 0.06 -0.02 -0.04 1.68 1.57 2plsJ1 LYS 378 HE2 -0.01 0.02 -0.02 -0.04 2.99 2.94 2plsJ1 LYS 378 HE3 -0.03 0.04 -0.04 -0.04 2.99 2.93 2plsJ1 GLY 379 H -0.29 0.13 0.10 -0.55 8.43 7.82 2plsJ1 GLY 379 HA2 -0.39 0.06 0.32 -0.51 4.01 3.49 2plsJ1 GLY 379 HA3 -0.13 0.06 0.33 -0.51 4.01 3.76 2plsJ1 VAL 380 H -0.43 0.07 -0.07 -0.55 8.24 7.26 2plsJ1 VAL 380 HA -0.09 0.13 0.57 -0.75 4.13 3.98 2plsJ1 VAL 380 HB -0.34 0.01 0.06 -0.04 2.12 1.81 2plsJ1 VAL 380 HG13 0.13 0.01 -0.06 -0.04 0.97 1.01 2plsJ1 VAL 380 HG23 -0.13 -0.02 -0.06 -0.04 0.95 0.69 2plsJ1 TYR 381 H -0.82 0.23 0.05 -0.55 8.29 7.19 2plsJ1 TYR 381 HA -0.15 0.14 0.61 -0.75 4.56 4.41 2plsJ1 TYR 381 HB2 -0.09 -0.16 0.17 -0.04 3.06 2.94 2plsJ1 TYR 381 HB3 -0.08 0.23 -0.13 -0.04 2.98 2.96 2plsJ1 TYR 381 HD2 -0.25 -0.10 -0.26 -0.04 7.15 6.50 2plsJ1 TYR 381 HE2 -0.53 -0.02 -0.20 -0.04 6.85 6.07 2plsJ1 HIS 382 H 0.15 0.12 0.19 -0.55 8.41 8.33 2plsJ1 HIS 382 HA -0.11 0.18 0.88 -0.75 4.63 4.82 2plsJ1 HIS 382 HB2 -0.02 0.03 0.02 -0.04 3.26 3.26 2plsJ1 HIS 382 HB3 -0.05 -0.03 0.17 -0.04 3.20 3.24 2plsJ1 HIS 382 HD2 -0.10 -0.03 -0.00 -0.04 6.97 6.79 2plsJ1 HIS 382 HE1 -0.04 0.10 -0.13 -0.04 7.75 7.63 2plsJ1 THR 383 H 0.24 0.18 0.12 -0.55 8.28 8.27 2plsJ1 THR 383 HA 0.04 0.37 0.60 -0.75 4.39 4.65 2plsJ1 THR 383 HB 0.09 -0.18 0.02 -0.04 4.32 4.21 2plsJ1 THR 383 HG23 0.02 0.01 0.01 -0.04 1.22 1.22 2plsJ1 LEU 384 H -0.02 0.56 0.07 -0.55 8.37 8.43 2plsJ1 LEU 384 HA -0.11 0.03 0.39 -0.75 4.35 3.92 2plsJ1 LEU 384 HB2 -0.08 -0.01 0.02 -0.04 1.64 1.53 2plsJ1 LEU 384 HB3 -0.05 0.03 0.04 -0.04 1.64 1.62 2plsJ1 LEU 384 HG -0.06 -0.00 -0.30 -0.04 1.64 1.24 2plsJ1 LEU 384 HD13 -0.10 0.00 -0.05 -0.04 0.93 0.74 2plsJ1 LEU 384 HD23 -0.07 -0.00 -0.19 -0.04 0.89 0.59 2plsJ1 SER 385 H -0.03 0.55 -0.04 -0.55 8.46 8.40 2plsJ1 SER 385 HA -0.04 -0.00 0.41 -0.75 4.49 4.11 2plsJ1 SER 385 HB2 -0.01 0.08 0.14 -0.04 3.95 4.12 2plsJ1 SER 385 HB3 -0.00 -0.06 0.04 -0.04 3.93 3.87 2plsJ1 GLY 386 H -0.01 -0.01 -0.28 -0.55 8.43 7.58 2plsJ1 GLY 386 HA2 -0.00 0.08 0.28 -0.51 4.01 3.86 2plsJ1 GLY 386 HA3 0.05 -0.15 0.25 -0.51 4.01 3.65 2plsJ1 ILE 388 HA -0.05 -0.14 0.15 -0.75 4.18 3.39 2plsJ1 ILE 388 HB -0.06 0.12 0.07 -0.04 1.89 1.98 2plsJ1 ILE 388 HG12 -0.03 -0.08 -0.06 -0.04 1.49 1.28 2plsJ1 ILE 388 HG13 -0.08 0.06 0.01 -0.04 1.21 1.16 2plsJ1 ILE 388 HG23 -0.02 -0.03 -0.02 -0.04 0.93 0.82 2plsJ1 ILE 388 HD13 -0.04 -0.02 -0.16 -0.04 0.88 0.61 2plsJ1 TRP 390 HA -0.05 -0.08 0.34 -0.75 4.62 4.07 2plsJ1 TRP 390 HB2 -0.14 0.10 0.07 -0.04 3.23 3.21 2plsJ1 TRP 390 HB3 -0.30 -0.05 -0.10 -0.04 3.23 2.74 2plsJ1 TRP 390 HD1 0.03 0.03 0.00 -0.04 7.22 7.24 2plsJ1 TRP 390 HE1 0.02 -0.02 -0.03 -0.04 10.20 10.13 2plsJ1 TRP 390 HE3 -0.15 0.04 -0.30 -0.04 7.59 7.14 2plsJ1 TRP 390 HZ2 0.03 -0.02 -0.04 -0.04 7.44 7.37 2plsJ1 TRP 390 HZ3 0.01 -0.01 -0.06 -0.04 7.13 7.03 2plsJ1 TRP 390 HH2 0.07 -0.04 -0.03 -0.04 7.19 7.14 2plsJ1 LEU 391 H 0.10 0.23 -0.67 -0.55 8.37 7.48 2plsJ1 LEU 391 HA -0.17 -0.01 0.43 -0.75 4.35 3.84 2plsJ1 LEU 391 HB2 0.04 0.11 0.11 -0.04 1.64 1.87 2plsJ1 LEU 391 HB3 0.10 -0.06 0.07 -0.04 1.64 1.70 2plsJ1 LEU 391 HG 0.25 -0.01 -0.04 -0.04 1.64 1.79 2plsJ1 LEU 391 HD13 0.05 0.01 -0.02 -0.04 0.93 0.93 2plsJ1 LEU 391 HD23 0.36 -0.02 0.05 -0.04 0.89 1.24 2plsJ1 LEU 392 H -0.06 0.59 0.23 -0.55 8.37 8.59 2plsJ1 LEU 392 HA -0.04 0.03 0.46 -0.75 4.35 4.04 2plsJ1 LEU 392 HB2 -0.04 0.13 0.02 -0.04 1.64 1.71 2plsJ1 LEU 392 HB3 -0.04 -0.07 -0.09 -0.04 1.64 1.41 2plsJ1 LEU 392 HG -0.02 0.16 0.05 -0.04 1.64 1.80 2plsJ1 LEU 392 HD13 -0.02 -0.01 -0.06 -0.04 0.93 0.80 2plsJ1 LEU 392 HD23 -0.00 -0.03 -0.04 -0.04 0.89 0.78 2plsJ1 GLY 393 H -0.18 0.20 -0.25 -0.55 8.43 7.66 2plsJ1 GLY 393 HA2 -0.21 0.03 0.27 -0.51 4.01 3.60 2plsJ1 GLY 393 HA3 -0.16 0.05 0.51 -0.51 4.01 3.90 2plsJ1 ARG 394 H -0.06 0.25 -0.21 -0.55 8.46 7.88 2plsJ1 ARG 394 HA -0.03 0.04 0.37 -0.75 4.34 3.97 2plsJ1 ARG 394 HB2 -0.02 -0.11 0.07 -0.04 1.90 1.79 2plsJ1 ARG 394 HB3 -0.03 0.12 -0.09 -0.04 1.80 1.76 2plsJ1 ARG 394 HG2 -0.04 0.15 -0.38 -0.04 1.67 1.36 2plsJ1 ARG 394 HG3 -0.03 -0.01 -0.47 -0.04 1.67 1.13 2plsJ1 ARG 394 HD2 -0.01 0.08 -0.11 -0.04 3.22 3.14 2plsJ1 ARG 394 HD3 -0.02 -0.05 -0.08 -0.04 3.22 3.02 2plsJ1 LEU 395 H -0.01 0.07 0.07 -0.55 8.37 7.94 2plsJ1 LEU 395 HA -0.01 0.11 0.43 -0.75 4.35 4.13 2plsJ1 LEU 395 HB2 -0.01 -0.08 0.14 -0.04 1.64 1.66 2plsJ1 LEU 395 HB3 -0.01 -0.00 0.04 -0.04 1.64 1.63 2plsJ1 LEU 395 HG -0.00 0.04 0.06 -0.04 1.64 1.70 2plsJ1 LEU 395 HD13 0.00 -0.03 0.02 -0.04 0.93 0.89 2plsJ1 LEU 395 HD23 -0.00 0.03 -0.04 -0.04 0.89 0.84 2plsJ1 PRO 396 HA -0.01 0.08 0.47 -0.51 4.44 4.47 2plsJ1 PRO 396 HB2 -0.01 -0.07 -0.11 -0.04 2.28 2.05 2plsJ1 PRO 396 HB3 -0.01 0.01 0.06 -0.04 2.02 2.03 2plsJ1 PRO 396 HG2 -0.02 0.03 0.04 -0.04 2.03 2.04 2plsJ1 PRO 396 HG3 -0.02 0.12 0.04 -0.04 2.03 2.12 2plsJ1 PRO 396 HD2 -0.01 0.04 0.13 -0.04 3.68 3.81 2plsJ1 PRO 396 HD3 -0.01 0.19 0.21 -0.04 3.65 4.00 2plsJ1 GLN 397 H -0.01 0.19 0.16 -0.55 8.47 8.27 2plsJ1 GLN 397 HA -0.00 0.12 0.62 -0.75 4.36 4.34 2plsJ1 GLN 397 HB2 -0.00 -0.03 0.00 -0.04 2.15 2.08 2plsJ1 GLN 397 HB3 -0.00 0.04 -0.00 -0.04 2.02 2.02 2plsJ1 GLN 397 HG2 -0.00 -0.03 -0.03 -0.04 2.40 2.30 2plsJ1 GLN 397 HG3 -0.00 0.15 -0.40 -0.04 2.39 2.09 2plsJ1 GLN 397 HE21 -0.00 -0.03 -0.04 -0.04 6.97 6.85 2plsJ1 GLN 397 HE22 -0.00 0.02 -0.07 -0.04 7.69 7.60 2plsJ1 THR 398 H -0.00 0.12 0.04 -0.55 8.28 7.89 2plsJ1 THR 398 HA -0.00 0.02 0.36 -0.75 4.39 4.02 2plsJ1 THR 398 HB 0.00 0.00 0.06 -0.04 4.32 4.34 2plsJ1 THR 398 HG23 0.00 -0.01 -0.22 -0.04 1.22 0.96 2plsJ1 GLY 399 H -0.00 0.71 0.33 -0.55 8.43 8.93 2plsJ1 GLY 399 HA2 0.00 -0.01 0.41 -0.51 4.01 3.90 2plsJ1 GLY 399 HA3 0.00 0.11 0.81 -0.51 4.01 4.43 2plsJ1 ASP 400 H -0.00 0.47 -0.05 -0.55 8.40 8.27 2plsJ1 ASP 400 HA -0.00 0.03 0.48 -0.75 4.63 4.39 2plsJ1 ASP 400 HB2 -0.01 0.03 0.21 -0.04 2.71 2.91 2plsJ1 ASP 400 HB3 -0.01 0.05 -0.06 -0.04 2.70 2.63 2plsJ1 ILE 401 H -0.00 0.22 0.28 -0.55 8.25 8.20 2plsJ1 ILE 401 HA -0.10 0.33 1.08 -0.75 4.18 4.74 2plsJ1 ILE 401 HB 0.01 -0.05 0.16 -0.04 1.89 1.96 2plsJ1 ILE 401 HG12 -0.01 0.12 -0.10 -0.04 1.49 1.47 2plsJ1 ILE 401 HG13 0.01 -0.06 0.01 -0.04 1.21 1.14 2plsJ1 ILE 401 HG23 -0.31 -0.02 -0.10 -0.04 0.93 0.46 2plsJ1 ILE 401 HD13 -0.03 -0.01 -0.06 -0.04 0.88 0.74 2plsJ1 THR 402 H -0.17 0.64 0.40 -0.55 8.28 8.60 2plsJ1 THR 402 HA 0.06 0.13 0.54 -0.75 4.39 4.37 2plsJ1 THR 402 HB 0.02 0.03 -0.05 -0.04 4.32 4.28 2plsJ1 THR 402 HG23 0.02 0.01 -0.08 -0.04 1.22 1.13 2plsJ1 PHE 403 H 0.31 0.26 0.22 -0.55 8.34 8.58 2plsJ1 PHE 403 HA 0.19 0.32 1.06 -0.75 4.62 5.43 2plsJ1 PHE 403 HB2 0.11 -0.04 0.01 -0.04 3.15 3.19 2plsJ1 PHE 403 HB3 0.10 0.06 -0.02 -0.04 3.06 3.15 2plsJ1 PHE 403 HD2 0.07 0.01 -0.17 -0.04 7.28 7.14 2plsJ1 PHE 403 HE2 0.04 -0.00 -0.10 -0.04 7.38 7.28 2plsJ1 PHE 403 HZ 0.03 -0.02 -0.07 -0.04 7.32 7.23 2plsJ1 TRP 404 H 0.42 0.62 0.18 -0.55 7.97 8.63 2plsJ1 TRP 404 HA 0.18 0.06 0.65 -0.75 4.62 4.76 2plsJ1 TRP 404 HB2 0.12 0.11 -0.11 -0.04 3.23 3.30 2plsJ1 TRP 404 HB3 0.14 -0.01 -0.02 -0.04 3.23 3.30 2plsJ1 TRP 404 HD1 0.09 -0.01 -0.14 -0.04 7.22 7.11 2plsJ1 TRP 404 HE1 0.06 0.48 0.03 -0.04 10.20 10.73 2plsJ1 TRP 404 HE3 0.16 0.17 0.14 -0.04 7.59 8.02 2plsJ1 TRP 404 HZ2 0.04 -0.07 -0.47 -0.04 7.44 6.90 2plsJ1 TRP 404 HZ3 0.19 0.03 0.01 -0.04 7.13 7.31 2plsJ1 TRP 404 HH2 0.08 -0.04 -0.13 -0.04 7.19 7.05 2plsJ1 GLU 405 H -1.00 0.12 0.11 -0.55 8.60 7.28 2plsJ1 GLU 405 HA -0.38 0.04 0.35 -0.75 4.29 3.54 2plsJ1 GLU 405 HB2 0.01 0.15 0.04 -0.04 2.09 2.25 2plsJ1 GLU 405 HB3 -0.08 0.01 0.24 -0.04 1.99 2.12 2plsJ1 GLU 405 HG2 -0.54 0.02 0.09 -0.04 2.34 1.87 2plsJ1 GLU 405 HG3 -1.51 -0.01 -0.02 -0.04 2.34 0.75 2plsJ1 ASN 406 H -0.01 0.15 0.19 -0.55 8.53 8.31 2plsJ1 ASN 406 HA -0.05 0.28 1.12 -0.75 4.76 5.35 2plsJ1 ASN 406 HB2 -0.19 -0.04 0.19 -0.04 2.88 2.80 2plsJ1 ASN 406 HB3 -0.25 0.10 0.36 -0.04 2.79 2.96 2plsJ1 ASN 406 HD21 -0.09 -0.03 -0.09 -0.04 7.03 6.78 2plsJ1 ASN 406 HD22 -0.10 -0.22 -0.49 -0.04 7.74 6.89 2plsJ1 TRP 407 H 0.28 0.52 -0.31 -0.55 7.97 7.91 2plsJ1 TRP 407 HA 0.11 0.22 1.02 -0.75 4.62 5.21 2plsJ1 TRP 407 HB2 0.16 0.09 0.08 -0.04 3.23 3.52 2plsJ1 TRP 407 HB3 0.10 0.00 -0.15 -0.04 3.23 3.14 2plsJ1 TRP 407 HD1 0.08 -0.05 -0.04 -0.04 7.22 7.17 2plsJ1 TRP 407 HE1 0.05 0.30 -0.01 -0.04 10.20 10.51 2plsJ1 TRP 407 HE3 0.13 -0.03 -0.43 -0.04 7.59 7.22 2plsJ1 TRP 407 HZ2 0.10 0.12 -0.01 -0.04 7.44 7.61 2plsJ1 TRP 407 HZ3 0.30 0.01 -0.20 -0.04 7.13 7.20 2plsJ1 TRP 407 HH2 0.35 0.05 -0.03 -0.04 7.19 7.52 2plsJ1 ARG 408 H 0.21 0.65 0.30 -0.55 8.46 9.08 2plsJ1 ARG 408 HA -0.32 0.16 0.88 -0.75 4.34 4.31 2plsJ1 ARG 408 HB2 0.17 -0.02 0.07 -0.04 1.90 2.08 2plsJ1 ARG 408 HB3 0.08 -0.03 0.19 -0.04 1.80 2.00 2plsJ1 ARG 408 HG2 -0.15 0.02 -0.22 -0.04 1.67 1.28 2plsJ1 ARG 408 HG3 -0.46 0.03 0.00 -0.04 1.67 1.20 2plsJ1 ARG 408 HD2 0.13 -0.01 -0.03 -0.04 3.22 3.26 2plsJ1 ARG 408 HD3 0.05 -0.04 -0.05 -0.04 3.22 3.14 2plsJ1 LEU 409 H -0.27 0.83 0.38 -0.55 8.37 8.76 2plsJ1 LEU 409 HA 0.04 0.24 0.99 -0.75 4.35 4.87 2plsJ1 LEU 409 HB2 -0.02 -0.06 0.01 -0.04 1.64 1.53 2plsJ1 LEU 409 HB3 0.00 -0.01 -0.10 -0.04 1.64 1.49 2plsJ1 LEU 409 HG 0.16 0.03 -0.41 -0.04 1.64 1.38 2plsJ1 LEU 409 HD13 0.09 -0.00 -0.19 -0.04 0.93 0.79 2plsJ1 LEU 409 HD23 0.07 0.01 -0.20 -0.04 0.89 0.73 2plsJ1 GLU 410 H 0.01 0.62 0.33 -0.55 8.60 9.02 2plsJ1 GLU 410 HA -0.04 0.42 1.21 -0.75 4.29 5.12 2plsJ1 GLU 410 HB2 -0.02 -0.01 -0.05 -0.04 2.09 1.97 2plsJ1 GLU 410 HB3 0.01 -0.10 0.15 -0.04 1.99 2.00 2plsJ1 GLU 410 HG2 0.00 -0.02 -0.35 -0.04 2.34 1.93 2plsJ1 GLU 410 HG3 -0.01 0.18 -0.11 -0.04 2.34 2.36 2plsJ1 VAL 411 H -0.02 0.71 0.24 -0.55 8.24 8.62 2plsJ1 VAL 411 HA -0.00 0.10 0.78 -0.75 4.13 4.25 2plsJ1 VAL 411 HB -0.01 -0.06 0.28 -0.04 2.12 2.29 2plsJ1 VAL 411 HG13 -0.00 -0.03 -0.20 -0.04 0.97 0.70 2plsJ1 VAL 411 HG23 -0.02 0.04 -0.00 -0.04 0.95 0.93 2plsJ1 ILE 412 H 0.01 0.64 0.42 -0.55 8.25 8.76 2plsJ1 ILE 412 HA 0.01 0.22 1.03 -0.75 4.18 4.67 2plsJ1 ILE 412 HB 0.01 -0.02 0.05 -0.04 1.89 1.90 2plsJ1 ILE 412 HG12 0.02 0.03 -0.26 -0.04 1.49 1.24 2plsJ1 ILE 412 HG13 0.01 -0.01 -0.25 -0.04 1.21 0.93 2plsJ1 ILE 412 HG23 0.01 0.02 -0.17 -0.04 0.93 0.75 2plsJ1 ILE 412 HD13 0.02 -0.00 -0.17 -0.04 0.88 0.68 2plsJ1 ASP 413 H 0.00 0.29 0.14 -0.55 8.40 8.29 2plsJ1 ASP 413 HA 0.00 0.20 0.51 -0.75 4.63 4.59 2plsJ1 ASP 413 HB2 0.01 0.12 -0.30 -0.04 2.71 2.50 2plsJ1 ASP 413 HB3 0.01 -0.09 -0.02 -0.04 2.70 2.56 2plsJ1 ASP 415 HA 0.00 -0.11 0.32 -0.75 4.63 4.08 2plsJ1 ASP 415 HB2 0.00 0.03 0.02 -0.04 2.71 2.72 2plsJ1 ASP 415 HB3 0.00 0.00 -0.01 -0.04 2.70 2.65 2plsJ1 SER 416 H 0.00 0.08 0.12 -0.55 8.46 8.12 2plsJ1 SER 416 HA 0.00 -0.01 0.33 -0.75 4.49 4.05 2plsJ1 SER 416 HB2 0.00 0.13 -0.20 -0.04 3.95 3.84 2plsJ1 SER 416 HB3 0.00 0.01 0.19 -0.04 3.93 4.09 2plsJ1 LYS 417 H 0.00 0.04 -0.24 -0.55 8.42 7.66 2plsJ1 LYS 417 HA 0.00 -0.01 0.20 -0.75 4.32 3.75 2plsJ1 LYS 417 HB2 0.00 0.16 -0.09 -0.04 1.87 1.90 2plsJ1 LYS 417 HB3 0.00 0.01 0.15 -0.04 1.79 1.91 2plsJ1 LYS 417 HG2 0.00 -0.03 -0.02 -0.04 1.46 1.37 2plsJ1 LYS 417 HG3 0.00 -0.04 -0.19 -0.04 1.46 1.19 2plsJ1 LYS 417 HD2 0.00 -0.03 -0.02 -0.04 1.69 1.59 2plsJ1 LYS 417 HD3 0.00 0.02 -0.02 -0.04 1.68 1.64 2plsJ1 LYS 417 HE2 0.00 0.05 0.02 -0.04 2.99 3.02 2plsJ1 LYS 417 HE3 0.00 -0.02 -0.00 -0.04 2.99 2.93 2plsJ1 ARG 418 H 0.00 0.43 -0.44 -0.55 8.46 7.89 2plsJ1 ARG 418 HA 0.00 0.13 0.38 -0.75 4.34 4.09 2plsJ1 ARG 418 HB2 0.00 -0.09 0.08 -0.04 1.90 1.86 2plsJ1 ARG 418 HB3 0.01 0.06 -0.13 -0.04 1.80 1.70 2plsJ1 ARG 418 HG2 0.00 0.17 -0.15 -0.04 1.67 1.65 2plsJ1 ARG 418 HG3 0.00 0.07 -0.36 -0.04 1.67 1.33 2plsJ1 ARG 418 HD2 0.01 -0.06 -0.08 -0.04 3.22 3.04 2plsJ1 ARG 418 HD3 0.01 0.01 -0.08 -0.04 3.22 3.12 2plsJ1 ILE 419 H -0.01 0.14 0.07 -0.55 8.25 7.90 2plsJ1 ILE 419 HA -0.00 0.10 0.38 -0.75 4.18 3.90 2plsJ1 ILE 419 HB -0.01 -0.04 0.15 -0.04 1.89 1.95 2plsJ1 ILE 419 HG12 -0.01 -0.04 -0.10 -0.04 1.49 1.30 2plsJ1 ILE 419 HG13 -0.01 0.01 -0.00 -0.04 1.21 1.17 2plsJ1 ILE 419 HG23 -0.01 -0.01 -0.20 -0.04 0.93 0.66 2plsJ1 ILE 419 HD13 -0.02 0.04 0.01 -0.04 0.88 0.86 2plsJ1 ASP 420 H -0.00 0.62 0.70 -0.55 8.40 9.18 2plsJ1 ASP 420 HA -0.00 0.08 0.89 -0.75 4.63 4.85 2plsJ1 ASP 420 HB2 0.00 0.17 -0.10 -0.04 2.71 2.74 2plsJ1 ASP 420 HB3 0.00 -0.05 -0.17 -0.04 2.70 2.44 2plsJ1 LYS 421 H 0.00 0.37 0.21 -0.55 8.42 8.45 2plsJ1 LYS 421 HA 0.01 0.35 0.84 -0.75 4.32 4.76 2plsJ1 LYS 421 HB2 0.01 0.03 -0.31 -0.04 1.87 1.57 2plsJ1 LYS 421 HB3 0.01 -0.11 -0.09 -0.04 1.79 1.57 2plsJ1 LYS 421 HG2 0.02 -0.03 -0.14 -0.04 1.46 1.27 2plsJ1 LYS 421 HG3 0.03 0.06 -0.14 -0.04 1.46 1.36 2plsJ1 LYS 421 HD2 0.04 -0.08 -0.30 -0.04 1.69 1.31 2plsJ1 LYS 421 HD3 0.02 0.12 -0.17 -0.04 1.68 1.61 2plsJ1 LYS 421 HE2 0.02 -0.02 -0.11 -0.04 2.99 2.83 2plsJ1 LYS 421 HE3 0.03 -0.02 -0.10 -0.04 2.99 2.85 2plsJ1 VAL 422 H 0.02 0.57 0.30 -0.55 8.24 8.57 2plsJ1 VAL 422 HA 0.01 0.24 0.97 -0.75 4.13 4.60 2plsJ1 VAL 422 HB -0.01 0.00 0.03 -0.04 2.12 2.10 2plsJ1 VAL 422 HG13 0.00 0.00 -0.27 -0.04 0.97 0.66 2plsJ1 VAL 422 HG23 -0.02 -0.01 -0.31 -0.04 0.95 0.57 2plsJ1 LEU 423 H 0.03 0.67 0.36 -0.55 8.37 8.89 2plsJ1 LEU 423 HA 0.08 0.28 1.12 -0.75 4.35 5.08 2plsJ1 LEU 423 HB2 0.04 -0.04 0.08 -0.04 1.64 1.68 2plsJ1 LEU 423 HB3 0.04 -0.01 0.20 -0.04 1.64 1.83 2plsJ1 LEU 423 HG 0.09 0.03 -0.35 -0.04 1.64 1.37 2plsJ1 LEU 423 HD13 0.07 0.02 -0.10 -0.04 0.93 0.88 2plsJ1 LEU 423 HD23 0.04 -0.01 -0.06 -0.04 0.89 0.81 2plsJ1 ALA 424 H 0.18 0.82 0.33 -0.55 8.40 9.18 2plsJ1 ALA 424 HA 0.22 0.40 1.08 -0.75 4.34 5.29 2plsJ1 ALA 424 HB3 0.06 -0.02 0.01 -0.04 1.41 1.42 2plsJ1 THR 425 H 0.35 0.70 0.33 -0.55 8.28 9.11 2plsJ1 THR 425 HA 0.31 0.05 0.92 -0.75 4.39 4.91 2plsJ1 THR 425 HB 0.12 -0.01 0.08 -0.04 4.32 4.47 2plsJ1 THR 425 HG23 0.05 0.05 -0.04 -0.04 1.22 1.25 2plsJ1 LYS 426 H -0.04 0.11 0.13 -0.55 8.42 8.07 2plsJ1 LYS 426 HA -1.01 0.23 0.63 -0.75 4.32 3.41 2plsJ1 LYS 426 HB2 -0.73 0.03 0.10 -0.04 1.87 1.22 2plsJ1 LYS 426 HB3 -0.28 -0.07 0.06 -0.04 1.79 1.45 2plsJ1 LYS 426 HG2 -0.35 -0.04 -0.04 -0.04 1.46 0.98 2plsJ1 LYS 426 HG3 -0.42 -0.00 -0.20 -0.04 1.46 0.80 2plsJ1 LYS 426 HD2 -1.67 0.17 0.03 -0.04 1.69 0.18 2plsJ1 LYS 426 HD3 -1.58 0.01 -0.01 -0.04 1.68 0.05 2plsJ1 LYS 426 HE2 -0.27 -0.06 -0.00 -0.04 2.99 2.61 2plsJ1 LYS 426 HE3 -0.42 -0.00 0.06 -0.04 2.99 2.58 2plsJ1 ILE 427 H -0.33 0.93 0.38 -0.55 8.25 8.69 2plsJ1 ILE 427 HA -0.06 0.06 0.86 -0.75 4.18 4.29 2plsJ1 ILE 427 HB -0.07 0.03 0.17 -0.04 1.89 1.98 2plsJ1 ILE 427 HG12 0.11 -0.03 -0.05 -0.04 1.49 1.49 2plsJ1 ILE 427 HG13 0.05 0.02 -0.19 -0.04 1.21 1.04 2plsJ1 ILE 427 HG23 -0.03 -0.01 -0.10 -0.04 0.93 0.75 2plsJ1 ILE 427 HD13 0.26 -0.02 -0.28 -0.04 0.88 0.80 2plsJ1 ASP 428 H -0.07 0.13 -0.03 -0.55 8.40 7.87 2plsJ1 ASP 428 HA -0.08 0.05 0.11 -0.75 4.63 3.95 2plsJ1 ASP 428 HB2 -0.06 0.03 0.07 -0.04 2.71 2.72 2plsJ1 ASP 428 HB3 -0.05 -0.00 0.05 -0.04 2.70 2.66