============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. PHE 28 1.000 -30.770 70.449 10.491 -99.200 -91.000 TYR 31 0.840 -36.443 68.026 11.528 -99.200 -91.000 PHE 42 1.000 -41.339 66.600 27.161 -99.200 -91.000 PHE 56 1.000 -31.218 66.292 21.264 -99.200 -91.000 HIS 57 0.900 -34.500 67.949 17.084 -99.200 -91.000 PHE 59 1.000 -23.412 64.708 17.318 -99.200 -91.000 TYR 60 0.840 -29.338 62.315 17.697 -99.200 -91.000 PHE 61 1.000 -32.116 65.613 10.198 -99.200 -91.000 HIS 68 0.900 -42.535 51.781 3.730 -99.200 -91.000 HIS 75 0.900 -57.407 58.015 16.023 -99.200 -91.000 HIS 77 0.900 -58.041 65.420 18.552 -99.200 -91.000 TYR 88 0.840 -47.370 60.065 13.726 -99.200 -91.000 TYR 94 0.840 -34.709 48.151 12.559 -99.200 -91.000 TRP 112 1.040 -48.292 68.923 11.920 -99.200 -91.000 TRP6 112 1.020 -46.486 69.253 10.464 -99.200 -91.000 HIS 113 0.900 -49.275 78.801 13.747 -99.200 -91.000 TRP 119 1.040 -51.036 72.780 7.227 -99.200 -91.000 TRP6 119 1.020 -52.189 73.377 9.193 -99.200 -91.000 HIS 123 0.900 -44.260 69.489 22.011 -99.200 -91.000 PHE 124 1.000 -40.077 65.709 17.798 -99.200 -91.000 HIS 125 0.900 -44.445 63.419 24.832 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2w2cA1 GLU 339 HA 0.00 0.03 0.26 -0.75 4.29 3.83 2w2cA1 ASP 340 H -0.00 0.22 0.15 -0.55 8.40 8.22 2w2cA1 ASP 340 HA -0.00 0.09 0.63 -0.75 4.63 4.59 2w2cA1 GLU 341 H -0.00 0.20 -0.06 -0.55 8.60 8.19 2w2cA1 GLU 341 HA -0.01 0.11 0.58 -0.75 4.29 4.21 2w2cA1 ASP 342 H -0.00 0.18 -0.24 -0.55 8.40 7.79 2w2cA1 ASP 342 HA 0.00 0.08 0.53 -0.75 4.63 4.49 2w2cA1 ASP 342 HB2 0.01 0.01 0.07 -0.04 2.71 2.75 2w2cA1 ASP 342 HB3 0.01 0.14 0.11 -0.04 2.70 2.91 2w2cA1 VAL 343 H 0.00 0.43 -0.02 -0.55 8.24 8.11 2w2cA1 VAL 343 HA 0.00 0.05 0.55 -0.75 4.13 3.98 2w2cA1 LYS 344 H -0.02 0.59 -0.22 -0.55 8.42 8.22 2w2cA1 LYS 344 HA -0.04 0.00 0.37 -0.75 4.32 3.90 2w2cA1 LYS 344 HB2 -0.02 0.16 0.21 -0.04 1.87 2.18 2w2cA1 LYS 344 HB3 -0.02 0.07 0.18 -0.04 1.79 1.98 2w2cA1 LYS 344 HG2 -0.04 -0.02 -0.07 -0.04 1.46 1.29 2w2cA1 LYS 344 HG3 -0.04 -0.02 0.07 -0.04 1.46 1.42 2w2cA1 ALA 345 H -0.02 0.51 -0.19 -0.55 8.40 8.16 2w2cA1 ALA 345 HA -0.03 0.00 0.46 -0.75 4.34 4.02 2w2cA1 ALA 345 HB3 -0.01 0.02 0.11 -0.04 1.41 1.49 2w2cA1 ARG 346 H -0.01 0.62 -0.09 -0.55 8.46 8.43 2w2cA1 ARG 346 HA 0.02 0.02 0.43 -0.75 4.34 4.05 2w2cA1 ARG 346 HB2 0.00 0.07 0.16 -0.04 1.90 2.10 2w2cA1 ARG 346 HB3 0.04 -0.03 0.01 -0.04 1.80 1.78 2w2cA1 ARG 346 HG2 0.03 -0.02 0.09 -0.04 1.67 1.72 2w2cA1 ARG 346 HG3 0.03 -0.03 -0.03 -0.04 1.67 1.59 2w2cA1 ARG 346 HD2 0.10 0.01 0.00 -0.04 3.22 3.30 2w2cA1 ARG 346 HD3 0.10 -0.01 0.02 -0.04 3.22 3.29 2w2cA1 LYS 347 H -0.05 0.61 -0.16 -0.55 8.42 8.25 2w2cA1 LYS 347 HA -0.14 0.00 0.48 -0.75 4.32 3.91 2w2cA1 LYS 347 HB2 -0.07 0.18 0.15 -0.04 1.87 2.08 2w2cA1 LYS 347 HB3 -0.10 -0.07 0.01 -0.04 1.79 1.59 2w2cA1 LYS 347 HG2 -0.07 -0.08 -0.03 -0.04 1.46 1.25 2w2cA1 LYS 347 HG3 -0.05 0.25 0.07 -0.04 1.46 1.69 2w2cA1 LYS 347 HD2 -0.06 -0.02 -0.04 -0.04 1.69 1.53 2w2cA1 LYS 347 HD3 -0.09 -0.05 0.05 -0.04 1.68 1.55 2w2cA1 LYS 347 HE2 -0.04 -0.01 0.01 -0.04 2.99 2.90 2w2cA1 LYS 347 HE3 -0.03 -0.07 0.00 -0.04 2.99 2.86 2w2cA1 GLN 348 H -0.08 0.53 -0.10 -0.55 8.47 8.27 2w2cA1 GLN 348 HA -0.12 -0.01 0.48 -0.75 4.36 3.96 2w2cA1 GLN 348 HB2 -0.06 0.16 0.21 -0.04 2.15 2.42 2w2cA1 GLN 348 HB3 -0.08 -0.04 -0.02 -0.04 2.02 1.84 2w2cA1 GLN 348 HG2 -0.06 0.09 0.06 -0.04 2.40 2.45 2w2cA1 GLN 348 HG3 -0.05 -0.02 0.02 -0.04 2.39 2.30 2w2cA1 GLN 348 HE21 -0.07 -0.00 -0.00 -0.04 6.97 6.85 2w2cA1 GLN 348 HE22 -0.07 0.03 -0.00 -0.04 7.69 7.61 2w2cA1 GLU 349 H -0.12 0.43 -0.38 -0.55 8.60 7.98 2w2cA1 GLU 349 HA -0.13 -0.00 0.33 -0.75 4.29 3.74 2w2cA1 GLU 349 HB2 -0.03 0.08 0.17 -0.04 2.09 2.26 2w2cA1 GLU 349 HB3 -0.15 0.16 0.11 -0.04 1.99 2.07 2w2cA1 GLU 349 HG2 0.09 -0.04 -0.03 -0.04 2.34 2.32 2w2cA1 GLU 349 HG3 0.04 -0.03 0.06 -0.04 2.34 2.36 2w2cA1 ILE 350 H -0.36 0.37 -0.32 -0.55 8.25 7.39 2w2cA1 ILE 350 HA -1.01 0.02 0.35 -0.75 4.18 2.78 2w2cA1 ILE 350 HB -0.35 0.15 0.07 -0.04 1.89 1.72 2w2cA1 ILE 350 HG12 -0.56 0.19 0.02 -0.04 1.49 1.11 2w2cA1 ILE 350 HG13 -0.50 -0.03 -0.08 -0.04 1.21 0.56 2w2cA1 ILE 350 HG23 -0.47 -0.02 -0.24 -0.04 0.93 0.16 2w2cA1 ILE 350 HD13 -1.87 -0.01 -0.16 -0.04 0.88 -1.21 2w2cA1 ILE 351 H -0.26 0.51 -0.07 -0.55 8.25 7.88 2w2cA1 ILE 351 HA -0.22 0.01 0.49 -0.75 4.18 3.70 2w2cA1 ILE 351 HB -0.15 0.09 0.14 -0.04 1.89 1.93 2w2cA1 ILE 351 HG12 -0.13 -0.04 -0.04 -0.04 1.49 1.24 2w2cA1 ILE 351 HG13 -0.15 0.04 -0.02 -0.04 1.21 1.04 2w2cA1 ILE 351 HG23 -0.14 -0.01 -0.10 -0.04 0.93 0.64 2w2cA1 ILE 351 HD13 -0.10 -0.00 -0.08 -0.04 0.88 0.66 2w2cA1 LYS 352 H -0.22 0.76 -0.18 -0.55 8.42 8.24 2w2cA1 LYS 352 HA -0.12 -0.00 0.36 -0.75 4.32 3.80 2w2cA1 LYS 352 HB2 -0.10 -0.00 0.06 -0.04 1.87 1.78 2w2cA1 LYS 352 HB3 -0.14 0.12 0.12 -0.04 1.79 1.84 2w2cA1 LYS 352 HG2 -0.08 0.00 -0.18 -0.04 1.46 1.17 2w2cA1 LYS 352 HG3 -0.07 -0.05 0.02 -0.04 1.46 1.32 2w2cA1 LYS 352 HD2 -0.04 -0.02 -0.02 -0.04 1.69 1.56 2w2cA1 LYS 352 HD3 -0.05 0.01 -0.03 -0.04 1.68 1.57 2w2cA1 VAL 353 H -0.39 0.49 -0.17 -0.55 8.24 7.62 2w2cA1 VAL 353 HA -0.17 0.03 0.40 -0.75 4.13 3.64 2w2cA1 VAL 353 HB -0.47 0.12 0.12 -0.04 2.12 1.86 2w2cA1 VAL 353 HG13 -1.82 0.02 -0.08 -0.04 0.97 -0.95 2w2cA1 VAL 353 HG23 -0.13 -0.01 0.01 -0.04 0.95 0.78 2w2cA1 THR 354 H -0.38 0.57 -0.21 -0.55 8.28 7.71 2w2cA1 THR 354 HA 0.33 -0.00 0.42 -0.75 4.39 4.38 2w2cA1 THR 354 HB -0.17 0.11 0.12 -0.04 4.32 4.34 2w2cA1 THR 354 HG23 -0.11 -0.03 -0.12 -0.04 1.22 0.93 2w2cA1 GLU 355 H -0.13 0.61 -0.19 -0.55 8.60 8.34 2w2cA1 GLU 355 HA -0.07 -0.02 0.37 -0.75 4.29 3.81 2w2cA1 GLU 355 HB2 -0.09 0.18 0.15 -0.04 2.09 2.29 2w2cA1 GLU 355 HB3 -0.06 -0.05 -0.01 -0.04 1.99 1.83 2w2cA1 GLU 355 HG2 -0.11 -0.08 0.02 -0.04 2.34 2.13 2w2cA1 GLU 355 HG3 -0.14 0.14 0.06 -0.04 2.34 2.36 2w2cA1 GLN 356 H -0.04 0.43 -0.29 -0.55 8.47 8.03 2w2cA1 GLN 356 HA 0.02 0.01 0.46 -0.75 4.36 4.09 2w2cA1 GLN 356 HB2 0.02 0.16 0.15 -0.04 2.15 2.44 2w2cA1 GLN 356 HB3 0.04 -0.06 0.01 -0.04 2.02 1.97 2w2cA1 GLN 356 HG2 -0.00 -0.06 0.01 -0.04 2.40 2.31 2w2cA1 GLN 356 HG3 -0.04 0.27 0.08 -0.04 2.39 2.66 2w2cA1 GLN 356 HE21 -0.01 -0.02 -0.04 -0.04 6.97 6.85 2w2cA1 GLN 356 HE22 -0.02 -0.02 -0.04 -0.04 7.69 7.57 2w2cA1 LEU 357 H 0.11 0.51 -0.17 -0.55 8.37 8.27 2w2cA1 LEU 357 HA 0.16 0.01 0.32 -0.75 4.35 4.09 2w2cA1 LEU 357 HB2 0.34 0.07 0.09 -0.04 1.64 2.10 2w2cA1 LEU 357 HB3 0.21 0.11 0.17 -0.04 1.64 2.09 2w2cA1 LEU 357 HG 0.16 -0.04 -0.19 -0.04 1.64 1.53 2w2cA1 LEU 357 HD13 0.05 -0.01 -0.01 -0.04 0.93 0.92 2w2cA1 LEU 357 HD23 -0.01 -0.00 -0.06 -0.04 0.89 0.77 2w2cA1 ILE 358 H 0.07 0.61 -0.10 -0.55 8.25 8.28 2w2cA1 ILE 358 HA 0.06 -0.02 0.29 -0.75 4.18 3.76 2w2cA1 ILE 358 HB -0.01 0.12 0.03 -0.04 1.89 1.99 2w2cA1 ILE 358 HG12 0.05 0.06 0.04 -0.04 1.49 1.60 2w2cA1 ILE 358 HG13 -0.03 -0.02 -0.10 -0.04 1.21 1.01 2w2cA1 ILE 358 HG23 -0.01 -0.02 -0.12 -0.04 0.93 0.74 2w2cA1 ILE 358 HD13 0.09 -0.02 -0.08 -0.04 0.88 0.83 2w2cA1 GLU 359 H 0.04 0.44 -0.40 -0.55 8.60 8.13 2w2cA1 GLU 359 HA 0.02 0.02 0.51 -0.75 4.29 4.09 2w2cA1 GLU 359 HB2 0.01 0.19 0.16 -0.04 2.09 2.41 2w2cA1 GLU 359 HB3 0.04 0.08 0.09 -0.04 1.99 2.16 2w2cA1 GLU 359 HG2 0.03 -0.03 -0.00 -0.04 2.34 2.30 2w2cA1 GLU 359 HG3 0.02 -0.02 0.06 -0.04 2.34 2.35 2w2cA1 ALA 360 H 0.10 0.56 -0.14 -0.55 8.40 8.38 2w2cA1 ALA 360 HA 0.13 -0.02 0.50 -0.75 4.34 4.20 2w2cA1 ALA 360 HB3 0.20 0.05 0.07 -0.04 1.41 1.69 2w2cA1 ILE 361 H 0.16 0.52 -0.06 -0.55 8.25 8.32 2w2cA1 ILE 361 HA 0.04 -0.01 0.39 -0.75 4.18 3.84 2w2cA1 ILE 361 HB 0.01 0.11 0.13 -0.04 1.89 2.10 2w2cA1 ILE 361 HG12 -0.04 -0.04 -0.04 -0.04 1.49 1.33 2w2cA1 ILE 361 HG13 0.24 0.09 -0.01 -0.04 1.21 1.49 2w2cA1 ILE 361 HG23 -0.17 -0.00 -0.22 -0.04 0.93 0.49 2w2cA1 ILE 361 HD13 0.04 -0.03 -0.12 -0.04 0.88 0.74 2w2cA1 ASN 362 H 0.01 0.69 -0.07 -0.55 8.53 8.62 2w2cA1 ASN 362 HA -0.05 0.03 0.33 -0.75 4.76 4.32 2w2cA1 ASN 362 HB2 0.01 0.04 0.11 -0.04 2.88 3.00 2w2cA1 ASN 362 HB3 0.00 -0.01 0.01 -0.04 2.79 2.75 2w2cA1 ASN 362 HD21 -0.02 -0.10 -0.12 -0.04 7.03 6.75 2w2cA1 ASN 362 HD22 -0.02 -0.01 -0.09 -0.04 7.74 7.58 2w2cA1 ASN 363 H 0.05 0.44 -0.32 -0.55 8.53 8.15 2w2cA1 ASN 363 HA 0.03 0.10 0.70 -0.75 4.76 4.84 2w2cA1 ASN 363 HB2 0.08 0.04 0.17 -0.04 2.88 3.12 2w2cA1 ASN 363 HB3 0.06 -0.10 0.09 -0.04 2.79 2.80 2w2cA1 ASN 363 HD21 0.04 -0.05 0.00 -0.04 7.03 6.97 2w2cA1 ASN 363 HD22 0.05 -0.07 -0.00 -0.04 7.74 7.68 2w2cA1 GLY 364 H 0.02 0.45 -0.40 -0.55 8.43 7.96 2w2cA1 GLY 364 HA2 -0.05 0.01 0.31 -0.51 4.01 3.76 2w2cA1 GLY 364 HA3 0.05 0.12 0.49 -0.51 4.01 4.15 2w2cA1 ASP 365 H 0.27 0.60 -0.10 -0.55 8.40 8.63 2w2cA1 ASP 365 HA 0.19 0.12 0.66 -0.75 4.63 4.84 2w2cA1 ASP 365 HB2 0.12 0.14 -0.01 -0.04 2.71 2.92 2w2cA1 ASP 365 HB3 0.16 0.01 0.20 -0.04 2.70 3.02 2w2cA1 PHE 366 H 0.28 0.37 0.11 -0.55 8.34 8.55 2w2cA1 PHE 366 HA -0.61 0.09 0.32 -0.75 4.62 3.66 2w2cA1 PHE 366 HB2 -0.24 0.12 0.05 -0.04 3.15 3.04 2w2cA1 PHE 366 HB3 -0.10 -0.01 0.04 -0.04 3.06 2.95 2w2cA1 PHE 366 HD2 -1.03 0.02 -0.10 -0.04 7.28 6.12 2w2cA1 PHE 366 HE2 -0.05 -0.00 -0.11 -0.04 7.38 7.18 2w2cA1 PHE 366 HZ 0.07 0.01 -0.06 -0.04 7.32 7.30 2w2cA1 GLU 367 H 0.08 0.14 -0.08 -0.55 8.60 8.19 2w2cA1 GLU 367 HA -0.11 0.11 0.46 -0.75 4.29 4.00 2w2cA1 GLU 367 HB2 0.03 0.03 0.08 -0.04 2.09 2.20 2w2cA1 GLU 367 HB3 0.03 -0.02 0.05 -0.04 1.99 2.01 2w2cA1 GLU 367 HG2 -0.00 0.02 -0.27 -0.04 2.34 2.05 2w2cA1 GLU 367 HG3 -0.02 0.01 0.00 -0.04 2.34 2.30 2w2cA1 ALA 368 H 0.03 0.09 -0.27 -0.55 8.40 7.71 2w2cA1 ALA 368 HA 0.01 0.05 0.40 -0.75 4.34 4.05 2w2cA1 ALA 368 HB3 0.08 0.05 0.06 -0.04 1.41 1.55 2w2cA1 TYR 369 H 0.07 0.53 -0.16 -0.55 8.29 8.19 2w2cA1 TYR 369 HA -0.03 -0.01 0.27 -0.75 4.56 4.03 2w2cA1 TYR 369 HB2 0.01 0.05 -0.02 -0.04 3.06 3.06 2w2cA1 TYR 369 HB3 -0.51 0.07 0.07 -0.04 2.98 2.57 2w2cA1 TYR 369 HD2 -0.14 0.02 -0.13 -0.04 7.15 6.87 2w2cA1 TYR 369 HE2 -0.04 -0.02 -0.11 -0.04 6.85 6.64 2w2cA1 THR 370 H -0.31 0.54 -0.35 -0.55 8.28 7.62 2w2cA1 THR 370 HA -0.33 0.02 0.45 -0.75 4.39 3.78 2w2cA1 THR 370 HB -0.29 0.12 0.15 -0.04 4.32 4.27 2w2cA1 THR 370 HG23 -0.14 -0.02 -0.14 -0.04 1.22 0.88 2w2cA1 LYS 371 H -0.10 0.41 -0.14 -0.55 8.42 8.03 2w2cA1 LYS 371 HA -0.05 0.04 0.62 -0.75 4.32 4.18 2w2cA1 LYS 371 HB2 -0.02 0.07 0.17 -0.04 1.87 2.05 2w2cA1 LYS 371 HB3 -0.01 -0.05 0.03 -0.04 1.79 1.73 2w2cA1 ILE 372 H -0.09 0.34 -0.20 -0.55 8.25 7.76 2w2cA1 ILE 372 HA 0.08 0.13 0.41 -0.75 4.18 4.05 2w2cA1 ILE 372 HB -0.05 0.05 0.05 -0.04 1.89 1.90 2w2cA1 ILE 372 HG12 0.10 -0.01 -0.05 -0.04 1.49 1.49 2w2cA1 ILE 372 HG13 0.03 0.15 -0.01 -0.04 1.21 1.35 2w2cA1 ILE 372 HG23 0.29 -0.03 0.01 -0.04 0.93 1.15 2w2cA1 ILE 372 HD13 0.11 -0.03 -0.14 -0.04 0.88 0.77 2w2cA1 CYS 373 H -0.21 0.30 -0.29 -0.55 8.50 7.75 2w2cA1 CYS 373 HA -0.19 -0.02 0.91 -0.75 4.58 4.52 2w2cA1 CYS 373 HB2 -0.37 0.04 0.07 -0.04 2.97 2.67 2w2cA1 CYS 373 HB3 -0.22 0.05 -0.02 -0.04 2.97 2.74 2w2cA1 ASP 374 H -0.07 0.46 0.15 -0.55 8.40 8.40 2w2cA1 ASP 374 HA -0.00 0.13 0.54 -0.75 4.63 4.54 2w2cA1 ASP 374 HB2 0.03 0.03 -0.05 -0.04 2.71 2.67 2w2cA1 ASP 374 HB3 -0.01 0.01 0.09 -0.04 2.70 2.75 2w2cA1 PRO 375 HA -0.00 0.11 0.39 -0.51 4.44 4.43 2w2cA1 PRO 375 HB2 0.01 -0.01 -0.04 -0.04 2.28 2.20 2w2cA1 PRO 375 HB3 0.01 0.00 0.14 -0.04 2.02 2.13 2w2cA1 PRO 375 HG2 0.00 -0.00 0.08 -0.04 2.03 2.07 2w2cA1 PRO 375 HG3 -0.01 0.12 0.12 -0.04 2.03 2.22 2w2cA1 PRO 375 HD2 0.01 0.02 0.18 -0.04 3.68 3.84 2w2cA1 PRO 375 HD3 -0.00 0.24 0.26 -0.04 3.65 4.11 2w2cA1 GLY 376 H 0.00 0.09 -0.48 -0.55 8.43 7.49 2w2cA1 GLY 376 HA2 0.01 0.12 0.81 -0.51 4.01 4.45 2w2cA1 GLY 376 HA3 -0.00 -0.01 0.32 -0.51 4.01 3.80 2w2cA1 LEU 377 H 0.01 0.39 -0.25 -0.55 8.37 7.98 2w2cA1 LEU 377 HA -0.01 0.23 0.49 -0.75 4.35 4.31 2w2cA1 LEU 377 HB2 -0.03 0.19 0.09 -0.04 1.64 1.85 2w2cA1 LEU 377 HB3 0.07 -0.10 -0.04 -0.04 1.64 1.52 2w2cA1 LEU 377 HG 0.04 -0.01 -0.46 -0.04 1.64 1.17 2w2cA1 LEU 377 HD13 0.02 0.04 -0.41 -0.04 0.93 0.54 2w2cA1 LEU 377 HD23 0.09 -0.01 -0.17 -0.04 0.89 0.76 2w2cA1 THR 378 H 0.00 0.43 0.44 -0.55 8.28 8.60 2w2cA1 THR 378 HA -0.08 0.33 1.11 -0.75 4.39 4.99 2w2cA1 THR 378 HB -0.13 -0.02 0.10 -0.04 4.32 4.22 2w2cA1 THR 378 HG23 -0.07 0.03 -0.00 -0.04 1.22 1.14 2w2cA1 ALA 379 H -0.30 0.57 0.33 -0.55 8.40 8.45 2w2cA1 ALA 379 HA -0.94 0.31 1.07 -0.75 4.34 4.03 2w2cA1 ALA 379 HB3 -0.82 -0.01 -0.11 -0.04 1.41 0.42 2w2cA1 PHE 380 H -0.51 0.59 0.49 -0.55 8.34 8.36 2w2cA1 PHE 380 HA -0.28 0.23 0.83 -0.75 4.62 4.64 2w2cA1 PHE 380 HB2 -0.75 -0.04 0.28 -0.04 3.15 2.59 2w2cA1 PHE 380 HB3 -0.54 0.02 0.01 -0.04 3.06 2.51 2w2cA1 PHE 380 HD2 -0.37 0.05 -0.05 -0.04 7.28 6.87 2w2cA1 PHE 380 HE2 -0.08 0.00 -0.12 -0.04 7.38 7.14 2w2cA1 PHE 380 HZ -0.07 -0.00 -0.03 -0.04 7.32 7.18 2w2cA1 GLU 381 H 0.01 0.32 0.16 -0.55 8.60 8.54 2w2cA1 GLU 381 HA 0.10 0.34 0.61 -0.75 4.29 4.59 2w2cA1 GLU 381 HB2 0.15 -0.03 0.06 -0.04 2.09 2.23 2w2cA1 GLU 381 HB3 0.26 0.13 0.02 -0.04 1.99 2.36 2w2cA1 GLU 381 HG2 -0.05 0.01 -0.35 -0.04 2.34 1.91 2w2cA1 GLU 381 HG3 0.03 -0.26 -0.09 -0.04 2.34 1.97 2w2cA1 PRO 382 HA 0.03 0.06 0.43 -0.51 4.44 4.45 2w2cA1 PRO 382 HB2 0.03 0.06 0.01 -0.04 2.28 2.34 2w2cA1 PRO 382 HB3 0.03 0.05 0.10 -0.04 2.02 2.16 2w2cA1 PRO 382 HG2 0.04 0.07 -0.01 -0.04 2.03 2.08 2w2cA1 PRO 382 HG3 0.04 -0.02 0.06 -0.04 2.03 2.07 2w2cA1 PRO 382 HD2 0.08 0.11 0.14 -0.04 3.68 3.97 2w2cA1 PRO 382 HD3 0.09 0.40 0.09 -0.04 3.65 4.19 2w2cA1 GLU 383 H 0.07 0.11 -0.23 -0.55 8.60 8.01 2w2cA1 GLU 383 HA 0.11 0.14 0.49 -0.75 4.29 4.28 2w2cA1 GLU 383 HB2 0.15 -0.02 -0.05 -0.04 2.09 2.12 2w2cA1 GLU 383 HB3 0.20 0.06 0.02 -0.04 1.99 2.23 2w2cA1 GLU 383 HG2 -0.28 0.07 -0.03 -0.04 2.34 2.06 2w2cA1 GLU 383 HG3 0.01 0.02 -0.03 -0.04 2.34 2.30 2w2cA1 ALA 384 H 0.04 0.17 -0.28 -0.55 8.40 7.78 2w2cA1 ALA 384 HA -0.04 0.16 0.66 -0.75 4.34 4.37 2w2cA1 ALA 384 HB3 -0.39 -0.01 0.11 -0.04 1.41 1.08 2w2cA1 LEU 385 H 0.04 0.30 -0.53 -0.55 8.37 7.63 2w2cA1 LEU 385 HA 0.02 0.08 0.32 -0.75 4.35 4.01 2w2cA1 LEU 385 HB2 0.02 0.09 -0.36 -0.04 1.64 1.35 2w2cA1 LEU 385 HB3 0.01 -0.03 0.20 -0.04 1.64 1.78 2w2cA1 LEU 385 HG 0.07 0.16 -0.12 -0.04 1.64 1.71 2w2cA1 LEU 385 HD13 0.03 -0.02 -0.01 -0.04 0.93 0.89 2w2cA1 LEU 385 HD23 0.03 0.01 0.06 -0.04 0.89 0.95 2w2cA1 GLY 386 H -0.01 0.09 -0.22 -0.55 8.43 7.75 2w2cA1 GLY 386 HA2 -0.06 -0.05 0.29 -0.51 4.01 3.67 2w2cA1 GLY 386 HA3 -0.03 0.16 0.69 -0.51 4.01 4.32 2w2cA1 ASN 387 H -0.01 0.56 -0.27 -0.55 8.53 8.26 2w2cA1 ASN 387 HA 0.05 0.10 0.83 -0.75 4.76 4.98 2w2cA1 ASN 387 HB2 -0.08 0.06 0.04 -0.04 2.88 2.87 2w2cA1 ASN 387 HB3 -0.05 0.00 0.01 -0.04 2.79 2.71 2w2cA1 ASN 387 HD21 -0.01 -0.05 -0.03 -0.04 7.03 6.90 2w2cA1 ASN 387 HD22 -0.02 0.39 0.04 -0.04 7.74 8.10 2w2cA1 LEU 388 H 0.03 0.12 0.17 -0.55 8.37 8.13 2w2cA1 LEU 388 HA -0.37 0.23 0.92 -0.75 4.35 4.37 2w2cA1 LEU 388 HB2 -0.36 -0.02 0.12 -0.04 1.64 1.33 2w2cA1 LEU 388 HB3 -0.17 -0.04 0.19 -0.04 1.64 1.57 2w2cA1 LEU 388 HG -0.32 0.08 -0.15 -0.04 1.64 1.21 2w2cA1 LEU 388 HD13 -1.07 0.05 -0.14 -0.04 0.93 -0.28 2w2cA1 LEU 388 HD23 -0.25 -0.02 -0.02 -0.04 0.89 0.56 2w2cA1 VAL 389 H -0.32 0.53 0.35 -0.55 8.24 8.25 2w2cA1 VAL 389 HA -0.18 0.16 0.89 -0.75 4.13 4.24 2w2cA1 VAL 389 HB -0.30 -0.03 0.02 -0.04 2.12 1.77 2w2cA1 VAL 389 HG13 -0.70 0.02 -0.09 -0.04 0.97 0.15 2w2cA1 VAL 389 HG23 -0.46 0.02 -0.01 -0.04 0.95 0.46 2w2cA1 GLU 390 H -0.06 0.16 0.20 -0.55 8.60 8.35 2w2cA1 GLU 390 HA -0.03 0.36 1.06 -0.75 4.29 4.93 2w2cA1 GLU 390 HB2 -0.06 -0.01 -0.15 -0.04 2.09 1.83 2w2cA1 GLU 390 HB3 -0.02 -0.06 0.08 -0.04 1.99 1.94 2w2cA1 GLU 390 HG2 -0.01 -0.04 -0.06 -0.04 2.34 2.20 2w2cA1 GLU 390 HG3 -0.03 0.16 -0.00 -0.04 2.34 2.42 2w2cA1 GLY 391 H 0.05 0.68 0.13 -0.55 8.43 8.74 2w2cA1 GLY 391 HA2 0.09 0.23 0.36 -0.51 4.01 4.17 2w2cA1 GLY 391 HA3 0.09 -0.03 0.54 -0.51 4.01 4.10 2w2cA1 MET 392 H 0.16 0.16 0.23 -0.55 8.47 8.47 2w2cA1 MET 392 HA 0.50 0.18 0.50 -0.75 4.52 4.95 2w2cA1 MET 392 HB2 0.22 0.01 0.07 -0.04 2.15 2.41 2w2cA1 MET 392 HB3 0.44 -0.01 0.02 -0.04 2.03 2.44 2w2cA1 MET 392 HG2 0.10 0.02 0.01 -0.04 2.63 2.72 2w2cA1 MET 392 HG3 0.03 0.05 0.00 -0.04 2.56 2.60 2w2cA1 MET 392 HE3 -0.02 -0.01 -0.14 -0.04 2.10 1.89 2w2cA1 ASP 393 H 0.16 0.13 0.02 -0.55 8.40 8.16 2w2cA1 ASP 393 HA 0.13 0.05 0.32 -0.75 4.63 4.38 2w2cA1 ASP 393 HB2 0.10 0.01 0.15 -0.04 2.71 2.93 2w2cA1 ASP 393 HB3 0.11 0.05 0.04 -0.04 2.70 2.85 2w2cA1 PHE 394 H 0.19 0.19 -0.36 -0.55 8.34 7.81 2w2cA1 PHE 394 HA -0.01 0.07 0.15 -0.75 4.62 4.08 2w2cA1 PHE 394 HB2 -0.09 0.00 0.01 -0.04 3.15 3.03 2w2cA1 PHE 394 HB3 -0.37 0.05 -0.07 -0.04 3.06 2.63 2w2cA1 PHE 394 HD2 -0.25 0.00 -0.18 -0.04 7.28 6.81 2w2cA1 PHE 394 HE2 0.02 -0.00 -0.13 -0.04 7.38 7.23 2w2cA1 PHE 394 HZ 0.11 0.09 -0.48 -0.04 7.32 7.01 2w2cA1 HIS 395 H 0.18 0.22 -0.29 -0.55 8.41 7.97 2w2cA1 HIS 395 HA 0.36 0.05 0.38 -0.75 4.63 4.67 2w2cA1 HIS 395 HB2 0.47 0.09 0.00 -0.04 3.26 3.79 2w2cA1 HIS 395 HB3 0.41 -0.02 -0.01 -0.04 3.20 3.54 2w2cA1 HIS 395 HD2 0.38 0.09 0.04 -0.04 6.97 7.43 2w2cA1 HIS 395 HE1 0.32 -0.04 -0.17 -0.04 7.75 7.81 2w2cA1 ARG 396 H 0.17 0.48 -0.18 -0.55 8.46 8.37 2w2cA1 ARG 396 HA -0.81 -0.03 0.25 -0.75 4.34 2.99 2w2cA1 ARG 396 HB2 -0.27 -0.01 0.05 -0.04 1.90 1.63 2w2cA1 ARG 396 HB3 -0.06 0.18 0.11 -0.04 1.80 2.00 2w2cA1 ARG 396 HG2 -0.23 0.01 -0.29 -0.04 1.67 1.12 2w2cA1 ARG 396 HG3 -0.62 -0.05 0.02 -0.04 1.67 0.98 2w2cA1 ARG 396 HD2 -0.03 0.02 -0.02 -0.04 3.22 3.15 2w2cA1 ARG 396 HD3 -0.08 0.00 -0.05 -0.04 3.22 3.05 2w2cA1 PHE 397 H 0.06 0.30 -0.42 -0.55 8.34 7.73 2w2cA1 PHE 397 HA -0.18 0.01 0.25 -0.75 4.62 3.95 2w2cA1 PHE 397 HB2 -0.25 0.01 0.06 -0.04 3.15 2.93 2w2cA1 PHE 397 HB3 -0.50 0.08 0.01 -0.04 3.06 2.60 2w2cA1 PHE 397 HD2 -0.45 0.00 -0.17 -0.04 7.28 6.62 2w2cA1 PHE 397 HE2 -0.19 -0.00 -0.04 -0.04 7.38 7.10 2w2cA1 PHE 397 HZ -0.13 -0.01 -0.02 -0.04 7.32 7.12 2w2cA1 TYR 398 H 0.15 0.27 -0.20 -0.55 8.29 7.96 2w2cA1 TYR 398 HA -0.01 0.05 0.43 -0.75 4.56 4.28 2w2cA1 TYR 398 HB2 0.06 0.09 0.12 -0.04 3.06 3.29 2w2cA1 TYR 398 HB3 -0.09 0.01 -0.02 -0.04 2.98 2.83 2w2cA1 TYR 398 HD2 -0.08 0.06 0.03 -0.04 7.15 7.12 2w2cA1 TYR 398 HE2 -0.42 0.00 -0.06 -0.04 6.85 6.34 2w2cA1 PHE 399 H 0.35 0.30 -0.14 -0.55 8.34 8.30 2w2cA1 PHE 399 HA -0.03 0.11 0.40 -0.75 4.62 4.35 2w2cA1 PHE 399 HB2 -0.31 0.03 0.13 -0.04 3.15 2.96 2w2cA1 PHE 399 HB3 -0.06 0.01 -0.02 -0.04 3.06 2.95 2w2cA1 PHE 399 HD2 0.06 0.15 -0.25 -0.04 7.28 7.20 2w2cA1 PHE 399 HE2 -0.16 -0.01 -0.29 -0.04 7.38 6.88 2w2cA1 PHE 399 HZ -0.64 -0.03 -0.14 -0.04 7.32 6.47 2w2cA1 GLU 400 H -0.11 0.61 -0.04 -0.55 8.60 8.51 2w2cA1 GLU 400 HA -0.08 -0.00 0.27 -0.75 4.29 3.72 2w2cA1 GLU 400 HB2 -0.28 0.08 0.08 -0.04 2.09 1.92 2w2cA1 GLU 400 HB3 -0.22 -0.05 -0.01 -0.04 1.99 1.68 2w2cA1 GLU 400 HG2 -0.11 -0.04 0.04 -0.04 2.34 2.19 2w2cA1 GLU 400 HG3 -0.22 -0.00 0.05 -0.04 2.34 2.13 2w2cA1 ASN 401 H -0.25 0.32 -0.50 -0.55 8.53 7.55 2w2cA1 ASN 401 HA -0.20 0.16 0.92 -0.75 4.76 4.89 2w2cA1 ASN 401 HB2 -0.63 0.13 0.04 -0.04 2.88 2.38 2w2cA1 ASN 401 HB3 -0.33 -0.09 0.16 -0.04 2.79 2.49 2w2cA1 ASN 401 HD21 -0.86 -0.10 -0.06 -0.04 7.03 5.96 2w2cA1 ASN 401 HD22 -1.20 0.50 0.09 -0.04 7.74 7.09 2w2cA1 ALA 402 H -0.10 0.44 -0.15 -0.55 8.40 8.04 2w2cA1 ALA 402 HA -0.05 0.17 0.79 -0.75 4.34 4.49 2w2cA1 ALA 402 HB3 -0.04 0.00 0.06 -0.04 1.41 1.39 2w2cA1 LYS 408 HA 0.04 -0.05 0.20 -0.75 4.32 3.75 2w2cA1 PRO 409 HA 0.04 0.07 0.52 -0.51 4.44 4.56 2w2cA1 PRO 409 HB2 0.03 -0.00 -0.06 -0.04 2.28 2.21 2w2cA1 PRO 409 HB3 0.02 0.00 0.11 -0.04 2.02 2.12 2w2cA1 PRO 409 HG2 0.02 -0.02 -0.04 -0.04 2.03 1.95 2w2cA1 PRO 409 HG3 0.01 -0.00 0.03 -0.04 2.03 2.03 2w2cA1 PRO 409 HD2 0.03 0.06 0.17 -0.04 3.68 3.89 2w2cA1 PRO 409 HD3 0.02 0.15 0.15 -0.04 3.65 3.93 2w2cA1 ILE 410 H 0.06 0.25 0.22 -0.55 8.25 8.23 2w2cA1 ILE 410 HA 0.11 0.33 0.95 -0.75 4.18 4.81 2w2cA1 ILE 410 HB 0.04 -0.02 0.03 -0.04 1.89 1.91 2w2cA1 ILE 410 HG12 0.11 0.05 -0.04 -0.04 1.49 1.58 2w2cA1 ILE 410 HG13 0.05 0.16 -0.30 -0.04 1.21 1.08 2w2cA1 ILE 410 HG23 0.05 -0.03 -0.16 -0.04 0.93 0.75 2w2cA1 ILE 410 HD13 0.01 -0.02 -0.07 -0.04 0.88 0.76 2w2cA1 HIS 411 H 0.15 0.64 0.36 -0.55 8.41 9.01 2w2cA1 HIS 411 HA 0.02 0.12 0.76 -0.75 4.63 4.78 2w2cA1 HIS 411 HB2 0.02 0.03 -0.08 -0.04 3.26 3.18 2w2cA1 HIS 411 HB3 0.02 -0.07 0.08 -0.04 3.20 3.19 2w2cA1 HIS 411 HD2 0.01 -0.08 -0.23 -0.04 6.97 6.63 2w2cA1 HIS 411 HE1 0.00 -0.04 0.04 -0.04 7.75 7.71 2w2cA1 THR 412 H -0.39 0.19 0.17 -0.55 8.28 7.70 2w2cA1 THR 412 HA -0.05 0.41 1.17 -0.75 4.39 5.16 2w2cA1 THR 412 HB -0.13 -0.04 0.03 -0.04 4.32 4.15 2w2cA1 THR 412 HG23 -0.02 -0.01 -0.19 -0.04 1.22 0.95 2w2cA1 ILE 413 H -0.02 0.63 0.32 -0.55 8.25 8.64 2w2cA1 ILE 413 HA -0.08 0.14 0.80 -0.75 4.18 4.29 2w2cA1 ILE 413 HB 0.04 -0.05 0.12 -0.04 1.89 1.95 2w2cA1 ILE 413 HG12 0.11 0.05 -0.02 -0.04 1.49 1.59 2w2cA1 ILE 413 HG13 0.06 -0.03 -0.64 -0.04 1.21 0.56 2w2cA1 ILE 413 HG23 0.03 -0.01 -0.19 -0.04 0.93 0.72 2w2cA1 ILE 413 HD13 0.14 -0.01 -0.10 -0.04 0.88 0.87 2w2cA1 ILE 414 H -0.06 0.19 0.07 -0.55 8.25 7.89 2w2cA1 ILE 414 HA 0.04 0.16 0.81 -0.75 4.18 4.44 2w2cA1 ILE 414 HB -0.14 -0.02 0.16 -0.04 1.89 1.85 2w2cA1 ILE 414 HG12 -0.47 0.03 -0.09 -0.04 1.49 0.91 2w2cA1 ILE 414 HG13 -0.15 -0.05 -0.15 -0.04 1.21 0.82 2w2cA1 ILE 414 HG23 -0.33 -0.00 -0.19 -0.04 0.93 0.37 2w2cA1 ILE 414 HD13 -0.26 0.01 -0.12 -0.04 0.88 0.47 2w2cA1 LEU 415 H 0.13 0.81 0.29 -0.55 8.37 9.05 2w2cA1 LEU 415 HA 0.04 0.08 0.62 -0.75 4.35 4.33 2w2cA1 LEU 415 HB2 0.07 0.05 0.03 -0.04 1.64 1.75 2w2cA1 LEU 415 HB3 0.08 -0.07 0.13 -0.04 1.64 1.73 2w2cA1 LEU 415 HG 0.05 -0.01 -0.03 -0.04 1.64 1.61 2w2cA1 LEU 415 HD13 0.03 0.00 -0.04 -0.04 0.93 0.89 2w2cA1 LEU 415 HD23 0.04 -0.01 -0.04 -0.04 0.89 0.84 2w2cA1 ASN 416 H 0.04 0.14 0.21 -0.55 8.53 8.36 2w2cA1 ASN 416 HA 0.04 0.03 0.37 -0.75 4.76 4.45 2w2cA1 ASN 416 HB2 0.07 -0.05 -0.09 -0.04 2.88 2.77 2w2cA1 ASN 416 HB3 0.11 0.07 -0.09 -0.04 2.79 2.84 2w2cA1 ASN 416 HD21 0.16 -0.01 0.02 -0.04 7.03 7.15 2w2cA1 ASN 416 HD22 0.09 -0.02 0.01 -0.04 7.74 7.78 2w2cA1 PRO 417 HA 0.21 0.28 0.59 -0.51 4.44 5.01 2w2cA1 PRO 417 HB2 -0.01 -0.01 -0.11 -0.04 2.28 2.10 2w2cA1 PRO 417 HB3 -0.01 -0.01 -0.08 -0.04 2.02 1.88 2w2cA1 PRO 417 HG2 -0.06 -0.00 0.06 -0.04 2.03 1.98 2w2cA1 PRO 417 HG3 -0.07 0.04 -0.01 -0.04 2.03 1.95 2w2cA1 PRO 417 HD2 -0.02 0.00 0.15 -0.04 3.68 3.77 2w2cA1 PRO 417 HD3 0.01 0.16 -0.26 -0.04 3.65 3.52 2w2cA1 HIS 418 H 0.24 0.68 0.48 -0.55 8.41 9.27 2w2cA1 HIS 418 HA -0.05 0.11 0.84 -0.75 4.63 4.77 2w2cA1 HIS 418 HB2 0.01 -0.01 0.20 -0.04 3.26 3.42 2w2cA1 HIS 418 HB3 -0.13 -0.03 0.00 -0.04 3.20 3.01 2w2cA1 HIS 418 HD2 -0.04 -0.04 0.01 -0.04 6.97 6.86 2w2cA1 HIS 418 HE1 0.01 -0.04 -0.03 -0.04 7.75 7.64 2w2cA1 VAL 419 H -0.10 0.21 0.16 -0.55 8.24 7.97 2w2cA1 VAL 419 HA 0.03 0.29 1.09 -0.75 4.13 4.79 2w2cA1 VAL 419 HB -0.08 -0.05 0.10 -0.04 2.12 2.05 2w2cA1 VAL 419 HG13 -0.08 -0.01 -0.17 -0.04 0.97 0.67 2w2cA1 VAL 419 HG23 -0.07 0.02 -0.17 -0.04 0.95 0.68 2w2cA1 HIS 420 H 0.16 0.65 0.37 -0.55 8.41 9.05 2w2cA1 HIS 420 HA 0.04 0.15 0.98 -0.75 4.63 5.05 2w2cA1 HIS 420 HB2 0.07 -0.07 0.13 -0.04 3.26 3.35 2w2cA1 HIS 420 HB3 0.05 0.04 -0.03 -0.04 3.20 3.22 2w2cA1 HIS 420 HD2 0.07 0.02 -0.12 -0.04 6.97 6.90 2w2cA1 HIS 420 HE1 0.04 -0.01 -0.04 -0.04 7.75 7.70 2w2cA1 LEU 421 H 0.09 0.17 0.13 -0.55 8.37 8.21 2w2cA1 LEU 421 HA 0.09 0.21 0.94 -0.75 4.35 4.84 2w2cA1 LEU 421 HB2 0.06 -0.06 0.18 -0.04 1.64 1.78 2w2cA1 LEU 421 HB3 0.09 0.10 0.04 -0.04 1.64 1.83 2w2cA1 LEU 421 HG 0.01 -0.04 -0.08 -0.04 1.64 1.49 2w2cA1 LEU 421 HD13 0.02 -0.00 0.01 -0.04 0.93 0.92 2w2cA1 LEU 421 HD23 -0.01 0.03 -0.16 -0.04 0.89 0.71 2w2cA1 VAL 422 H 0.15 0.78 0.17 -0.55 8.24 8.78 2w2cA1 VAL 422 HA 0.09 0.09 0.67 -0.75 4.13 4.22 2w2cA1 VAL 422 HB 0.13 0.01 -0.00 -0.04 2.12 2.22 2w2cA1 VAL 422 HG13 0.06 -0.01 -0.03 -0.04 0.97 0.95 2w2cA1 VAL 422 HG23 0.11 0.03 -0.28 -0.04 0.95 0.76 2w2cA1 GLY 423 H 0.09 0.15 -0.05 -0.55 8.43 8.07 2w2cA1 GLY 423 HA2 0.07 0.02 0.36 -0.51 4.01 3.94 2w2cA1 GLY 423 HA3 0.09 0.13 0.74 -0.51 4.01 4.46 2w2cA1 ASP 424 H 0.06 0.13 0.14 -0.55 8.40 8.19 2w2cA1 ASP 424 HA 0.10 0.10 0.32 -0.75 4.63 4.39 2w2cA1 ASP 425 H 0.08 0.06 -0.14 -0.55 8.40 7.86 2w2cA1 ASP 425 HA -0.19 0.22 0.78 -0.75 4.63 4.68 2w2cA1 ASP 425 HB2 0.01 -0.01 0.10 -0.04 2.71 2.77 2w2cA1 ASP 425 HB3 -0.26 0.07 0.27 -0.04 2.70 2.75 2w2cA1 ALA 426 H 0.31 0.36 -0.42 -0.55 8.40 8.11 2w2cA1 ALA 426 HA 0.54 0.30 1.08 -0.75 4.34 5.51 2w2cA1 ALA 426 HB3 0.23 0.09 0.01 -0.04 1.41 1.71 2w2cA1 ALA 427 H 0.37 0.64 0.40 -0.55 8.40 9.27 2w2cA1 ALA 427 HA 0.15 0.14 0.73 -0.75 4.34 4.60 2w2cA1 ALA 427 HB3 -0.14 0.01 0.03 -0.04 1.41 1.26 2w2cA1 CYS 428 H 0.17 0.50 0.42 -0.55 8.50 9.04 2w2cA1 CYS 428 HA 0.29 0.25 0.68 -0.75 4.58 5.05 2w2cA1 CYS 428 HB2 0.18 0.06 0.13 -0.04 2.97 3.30 2w2cA1 CYS 428 HB3 0.16 -0.02 0.10 -0.04 2.97 3.16 2w2cA1 ILE 429 H 0.27 0.60 0.43 -0.55 8.25 9.00 2w2cA1 ILE 429 HA 0.17 0.28 1.08 -0.75 4.18 4.96 2w2cA1 ILE 429 HB 0.14 -0.04 -0.20 -0.04 1.89 1.75 2w2cA1 ILE 429 HG12 0.35 0.01 -0.25 -0.04 1.49 1.55 2w2cA1 ILE 429 HG13 0.10 0.03 -0.13 -0.04 1.21 1.17 2w2cA1 ILE 429 HG23 0.49 0.03 0.01 -0.04 0.93 1.43 2w2cA1 ILE 429 HD13 -0.09 -0.02 -0.20 -0.04 0.88 0.54 2w2cA1 ALA 430 H 0.21 0.64 0.44 -0.55 8.40 9.14 2w2cA1 ALA 430 HA 0.05 0.33 1.13 -0.75 4.34 5.09 2w2cA1 ALA 430 HB3 0.07 -0.02 0.09 -0.04 1.41 1.52 2w2cA1 TYR 431 H -0.31 0.58 0.40 -0.55 8.29 8.41 2w2cA1 TYR 431 HA 0.06 0.22 0.67 -0.75 4.56 4.76 2w2cA1 TYR 431 HB2 0.04 0.09 -0.09 -0.04 3.06 3.05 2w2cA1 TYR 431 HB3 0.05 -0.03 -0.25 -0.04 2.98 2.71 2w2cA1 TYR 431 HD2 0.05 -0.02 -0.52 -0.04 7.15 6.62 2w2cA1 TYR 431 HE2 0.07 -0.01 -0.18 -0.04 6.85 6.69 2w2cA1 ILE 432 H 0.14 0.48 0.25 -0.55 8.25 8.57 2w2cA1 ILE 432 HA 0.00 0.22 1.09 -0.75 4.18 4.74 2w2cA1 ILE 432 HB 0.08 -0.05 0.16 -0.04 1.89 2.04 2w2cA1 ILE 432 HG12 0.05 0.05 0.05 -0.04 1.49 1.60 2w2cA1 ILE 432 HG13 0.03 -0.02 -0.00 -0.04 1.21 1.18 2w2cA1 ILE 432 HG23 0.05 -0.01 -0.22 -0.04 0.93 0.71 2w2cA1 ILE 432 HD13 -0.00 -0.00 -0.04 -0.04 0.88 0.80 2w2cA1 ARG 433 H 0.05 0.63 0.31 -0.55 8.46 8.89 2w2cA1 ARG 433 HA 0.20 0.19 0.86 -0.75 4.34 4.84 2w2cA1 ARG 433 HB2 0.27 -0.00 -0.01 -0.04 1.90 2.11 2w2cA1 ARG 433 HB3 0.07 -0.03 0.20 -0.04 1.80 2.00 2w2cA1 ARG 433 HG2 0.07 -0.02 -0.21 -0.04 1.67 1.47 2w2cA1 ARG 433 HG3 0.12 0.04 -0.09 -0.04 1.67 1.70 2w2cA1 ARG 433 HD2 0.19 -0.01 -0.09 -0.04 3.22 3.28 2w2cA1 ARG 433 HD3 0.06 -0.03 -0.08 -0.04 3.22 3.13 2w2cA1 LEU 434 H 0.07 0.58 0.34 -0.55 8.37 8.82 2w2cA1 LEU 434 HA 0.06 0.24 1.05 -0.75 4.35 4.95 2w2cA1 LEU 434 HB2 0.05 -0.04 0.21 -0.04 1.64 1.83 2w2cA1 LEU 434 HB3 0.06 0.03 -0.05 -0.04 1.64 1.64 2w2cA1 LEU 434 HG 0.06 -0.02 -0.06 -0.04 1.64 1.57 2w2cA1 LEU 434 HD13 0.05 -0.01 -0.06 -0.04 0.93 0.87 2w2cA1 LEU 434 HD23 0.05 0.00 -0.08 -0.04 0.89 0.82 2w2cA1 THR 435 H 0.09 0.68 0.34 -0.55 8.28 8.84 2w2cA1 THR 435 HA 0.07 0.31 1.22 -0.75 4.39 5.24 2w2cA1 THR 435 HB 0.11 -0.09 0.06 -0.04 4.32 4.37 2w2cA1 THR 435 HG23 0.10 0.01 -0.18 -0.04 1.22 1.11 2w2cA1 GLN 436 H 0.12 0.82 0.38 -0.55 8.47 9.25 2w2cA1 GLN 436 HA 0.03 0.28 1.12 -0.75 4.36 5.04 2w2cA1 GLN 436 HB2 0.13 -0.05 0.18 -0.04 2.15 2.37 2w2cA1 GLN 436 HB3 0.03 0.03 0.03 -0.04 2.02 2.06 2w2cA1 GLN 436 HG2 0.02 0.02 -0.05 -0.04 2.40 2.35 2w2cA1 GLN 436 HG3 0.09 -0.07 -0.21 -0.04 2.39 2.15 2w2cA1 GLN 436 HE21 0.01 -0.02 -0.07 -0.04 6.97 6.85 2w2cA1 GLN 436 HE22 0.01 0.00 -0.09 -0.04 7.69 7.57 2w2cA1 TYR 437 H -0.26 0.64 0.40 -0.55 8.29 8.52 2w2cA1 TYR 437 HA 0.02 0.32 0.81 -0.75 4.56 4.96 2w2cA1 TYR 437 HB2 0.01 0.07 0.05 -0.04 3.06 3.15 2w2cA1 TYR 437 HB3 0.02 -0.02 -0.30 -0.04 2.98 2.64 2w2cA1 TYR 437 HD2 0.01 0.17 -0.39 -0.04 7.15 6.90 2w2cA1 TYR 437 HE2 0.01 -0.08 -0.26 -0.04 6.85 6.48 2w2cA1 MET 438 H 0.18 0.29 0.12 -0.55 8.47 8.51 2w2cA1 MET 438 HA -0.05 0.18 0.83 -0.75 4.52 4.73 2w2cA1 MET 438 HB2 0.06 0.02 0.08 -0.04 2.15 2.27 2w2cA1 MET 438 HB3 0.03 0.05 -0.11 -0.04 2.03 1.96 2w2cA1 MET 438 HG2 0.03 0.04 -0.15 -0.04 2.63 2.51 2w2cA1 MET 438 HG3 0.02 0.03 -0.04 -0.04 2.56 2.53 2w2cA1 MET 438 HE3 -0.01 -0.03 -0.17 -0.04 2.10 1.85 2w2cA1 ASP 439 H -0.01 0.76 0.22 -0.55 8.40 8.82 2w2cA1 ASP 439 HA 0.22 0.21 0.65 -0.75 4.63 4.95 2w2cA1 ASP 439 HB2 0.11 -0.10 0.13 -0.04 2.71 2.81 2w2cA1 ASP 439 HB3 0.04 0.08 -0.01 -0.04 2.70 2.77 2w2cA1 GLY 440 H 0.08 0.15 0.15 -0.55 8.43 8.26 2w2cA1 GLY 440 HA2 0.04 0.15 0.43 -0.51 4.01 4.11 2w2cA1 GLY 440 HA3 0.04 0.04 0.35 -0.51 4.01 3.92 2w2cA1 SER 441 H 0.03 0.04 -0.15 -0.55 8.46 7.83 2w2cA1 SER 441 HA 0.01 0.13 0.43 -0.75 4.49 4.30 2w2cA1 GLY 442 H 0.02 0.46 -0.83 -0.55 8.43 7.53 2w2cA1 GLY 442 HA2 0.01 0.09 0.25 -0.51 4.01 3.85 2w2cA1 GLY 442 HA3 0.00 0.07 0.48 -0.51 4.01 4.06 2w2cA1 MET 443 H -0.00 -0.07 -0.25 -0.55 8.47 7.60 2w2cA1 MET 443 HA -0.02 0.25 0.61 -0.75 4.52 4.61 2w2cA1 MET 443 HB2 -0.03 -0.11 -0.08 -0.04 2.15 1.90 2w2cA1 MET 443 HB3 -0.03 0.09 0.03 -0.04 2.03 2.08 2w2cA1 MET 443 HG2 -0.01 0.03 -0.39 -0.04 2.63 2.22 2w2cA1 MET 443 HG3 -0.01 -0.02 -0.15 -0.04 2.56 2.34 2w2cA1 MET 443 HE3 -0.01 0.01 -0.03 -0.04 2.10 2.03 2w2cA1 PRO 444 HA -0.15 0.31 0.87 -0.51 4.44 4.97 2w2cA1 PRO 444 HB2 -0.08 0.01 -0.01 -0.04 2.28 2.16 2w2cA1 PRO 444 HB3 -0.06 0.04 0.06 -0.04 2.02 2.03 2w2cA1 PRO 444 HG2 -0.05 -0.01 0.14 -0.04 2.03 2.07 2w2cA1 PRO 444 HG3 -0.04 0.03 0.08 -0.04 2.03 2.07 2w2cA1 PRO 444 HD2 -0.04 0.05 0.21 -0.04 3.68 3.87 2w2cA1 PRO 444 HD3 -0.03 0.19 0.21 -0.04 3.65 3.97 2w2cA1 LYS 445 H -0.45 0.73 0.44 -0.55 8.42 8.57 2w2cA1 LYS 445 HA -0.17 0.12 0.85 -0.75 4.32 4.36 2w2cA1 THR 446 H -0.08 0.17 0.21 -0.55 8.28 8.03 2w2cA1 THR 446 HA 0.01 0.41 1.12 -0.75 4.39 5.17 2w2cA1 THR 446 HB 0.01 -0.06 0.07 -0.04 4.32 4.30 2w2cA1 THR 446 HG23 0.05 0.01 -0.12 -0.04 1.22 1.12 2w2cA1 MET 447 H 0.18 0.61 0.37 -0.55 8.47 9.08 2w2cA1 MET 447 HA 0.09 0.15 0.82 -0.75 4.52 4.83 2w2cA1 MET 447 HB2 0.09 -0.03 0.14 -0.04 2.15 2.31 2w2cA1 MET 447 HB3 0.23 0.02 -0.05 -0.04 2.03 2.20 2w2cA1 MET 447 HG2 0.29 0.09 -0.00 -0.04 2.63 2.97 2w2cA1 MET 447 HG3 0.10 -0.06 -0.13 -0.04 2.56 2.43 2w2cA1 MET 447 HE3 0.01 -0.01 -0.12 -0.04 2.10 1.94 2w2cA1 GLN 448 H 0.05 0.17 0.23 -0.55 8.47 8.38 2w2cA1 GLN 448 HA 0.05 0.41 1.10 -0.75 4.36 5.16 2w2cA1 GLN 448 HB2 0.04 0.00 0.03 -0.04 2.15 2.17 2w2cA1 GLN 448 HB3 0.04 -0.01 -0.22 -0.04 2.02 1.79 2w2cA1 GLN 448 HG2 0.03 -0.04 0.02 -0.04 2.40 2.37 2w2cA1 GLN 448 HG3 0.02 -0.02 -0.24 -0.04 2.39 2.11 2w2cA1 GLN 448 HE21 0.02 0.00 -0.05 -0.04 6.97 6.90 2w2cA1 GLN 448 HE22 0.02 -0.00 -0.04 -0.04 7.69 7.63 2w2cA1 SER 449 H 0.03 0.41 0.34 -0.55 8.46 8.69 2w2cA1 SER 449 HA 0.01 0.09 0.84 -0.75 4.49 4.67 2w2cA1 SER 449 HB2 0.01 -0.05 0.06 -0.04 3.95 3.93 2w2cA1 SER 449 HB3 0.01 0.09 0.06 -0.04 3.93 4.04 2w2cA1 GLU 450 H -0.02 0.44 0.36 -0.55 8.60 8.84 2w2cA1 GLU 450 HA -0.08 0.14 0.94 -0.75 4.29 4.54 2w2cA1 GLU 450 HB2 -0.06 -0.05 0.13 -0.04 2.09 2.07 2w2cA1 GLU 450 HB3 -0.08 0.02 0.08 -0.04 1.99 1.97 2w2cA1 GLU 450 HG2 -0.03 0.01 0.01 -0.04 2.34 2.29 2w2cA1 GLU 450 HG3 -0.02 -0.01 0.06 -0.04 2.34 2.33 2w2cA1 GLU 451 H -0.28 0.45 0.36 -0.55 8.60 8.58 2w2cA1 GLU 451 HA -0.09 0.33 1.16 -0.75 4.29 4.93 2w2cA1 GLU 451 HB2 -0.23 -0.04 -0.26 -0.04 2.09 1.52 2w2cA1 GLU 451 HB3 -1.14 -0.01 0.06 -0.04 1.99 0.86 2w2cA1 GLU 451 HG2 -0.14 -0.02 -0.20 -0.04 2.34 1.94 2w2cA1 GLU 451 HG3 -0.02 0.07 0.03 -0.04 2.34 2.38 2w2cA1 THR 452 H 0.02 0.65 0.46 -0.55 8.28 8.86 2w2cA1 THR 452 HA 0.01 0.30 1.22 -0.75 4.39 5.17 2w2cA1 THR 452 HB 0.12 -0.07 0.17 -0.04 4.32 4.50 2w2cA1 THR 452 HG23 0.13 -0.00 -0.12 -0.04 1.22 1.19 2w2cA1 ARG 453 H 0.19 0.69 0.42 -0.55 8.46 9.20 2w2cA1 ARG 453 HA 0.05 0.25 1.07 -0.75 4.34 4.96 2w2cA1 ARG 453 HB2 0.33 -0.04 0.10 -0.04 1.90 2.26 2w2cA1 ARG 453 HB3 -0.28 0.03 -0.01 -0.04 1.80 1.49 2w2cA1 ARG 453 HG2 0.03 0.08 0.09 -0.04 1.67 1.82 2w2cA1 ARG 453 HG3 0.19 -0.06 -0.34 -0.04 1.67 1.42 2w2cA1 ARG 453 HD2 0.29 -0.03 -0.07 -0.04 3.22 3.38 2w2cA1 ARG 453 HD3 -0.15 0.02 -0.05 -0.04 3.22 3.01 2w2cA1 VAL 454 H -0.04 0.61 0.40 -0.55 8.24 8.66 2w2cA1 VAL 454 HA 0.14 0.21 1.23 -0.75 4.13 4.95 2w2cA1 VAL 454 HB 0.09 -0.08 0.21 -0.04 2.12 2.30 2w2cA1 VAL 454 HG13 0.11 0.02 -0.05 -0.04 0.97 1.01 2w2cA1 VAL 454 HG23 0.14 -0.01 -0.07 -0.04 0.95 0.97 2w2cA1 TRP 455 H 0.33 0.90 0.52 -0.55 7.97 9.17 2w2cA1 TRP 455 HA 0.19 0.28 1.00 -0.75 4.62 5.34 2w2cA1 TRP 455 HB2 -0.11 -0.03 0.08 -0.04 3.23 3.13 2w2cA1 TRP 455 HB3 0.14 -0.01 -0.14 -0.04 3.23 3.19 2w2cA1 TRP 455 HD1 -0.04 0.03 -0.19 -0.04 7.22 6.98 2w2cA1 TRP 455 HE1 -0.01 -0.01 -0.12 -0.04 10.20 10.02 2w2cA1 TRP 455 HE3 0.23 -0.01 -0.46 -0.04 7.59 7.31 2w2cA1 TRP 455 HZ2 -0.02 -0.04 -0.14 -0.04 7.44 7.19 2w2cA1 TRP 455 HZ3 0.08 0.23 -0.21 -0.04 7.13 7.19 2w2cA1 TRP 455 HH2 -0.01 0.05 -0.17 -0.04 7.19 7.02 2w2cA1 HIS 456 H 0.60 0.75 0.46 -0.55 8.41 9.67 2w2cA1 HIS 456 HA 0.39 0.30 1.09 -0.75 4.63 5.65 2w2cA1 HIS 456 HB2 0.16 -0.03 -0.05 -0.04 3.26 3.30 2w2cA1 HIS 456 HB3 0.15 0.01 0.12 -0.04 3.20 3.43 2w2cA1 HIS 456 HD2 0.04 -0.04 -0.16 -0.04 6.97 6.76 2w2cA1 HIS 456 HE1 0.01 -0.07 0.00 -0.04 7.75 7.65 2w2cA1 ARG 457 H -0.46 0.64 0.26 -0.55 8.46 8.35 2w2cA1 ARG 457 HA -0.47 0.21 0.64 -0.75 4.34 3.97 2w2cA1 ARG 457 HB2 -1.85 0.01 -0.01 -0.04 1.90 0.02 2w2cA1 ARG 457 HB3 -0.73 -0.07 0.05 -0.04 1.80 1.01 2w2cA1 ARG 457 HG2 -0.70 0.04 -0.65 -0.04 1.67 0.32 2w2cA1 ARG 457 HG3 -2.10 -0.01 -0.29 -0.04 1.67 -0.77 2w2cA1 ARG 457 HD2 -0.45 -0.17 -0.19 -0.04 3.22 2.36 2w2cA1 ARG 457 HD3 -0.58 0.15 -0.15 -0.04 3.22 2.61 2w2cA1 ARG 458 H -0.20 0.66 0.20 -0.55 8.46 8.57 2w2cA1 ARG 458 HA -0.19 0.08 0.83 -0.75 4.34 4.30 2w2cA1 ASP 459 H -0.10 0.15 0.10 -0.55 8.40 8.01 2w2cA1 ASP 459 HA -0.08 0.02 0.32 -0.75 4.63 4.13 2w2cA1 ASP 459 HB2 -0.05 0.11 -0.03 -0.04 2.71 2.70 2w2cA1 ASP 459 HB3 -0.05 0.02 0.19 -0.04 2.70 2.82 2w2cA1 GLY 460 H -0.19 0.04 -0.45 -0.55 8.43 7.28 2w2cA1 GLY 460 HA2 -0.21 -0.04 0.23 -0.51 4.01 3.48 2w2cA1 GLY 460 HA3 -0.12 0.11 0.45 -0.51 4.01 3.94 2w2cA1 LYS 461 H -0.13 0.64 -0.39 -0.55 8.42 7.98 2w2cA1 LYS 461 HA -0.06 0.07 0.84 -0.75 4.32 4.42 2w2cA1 TRP 462 H 0.10 0.11 0.12 -0.55 7.97 7.75 2w2cA1 TRP 462 HA 0.08 0.02 0.41 -0.75 4.62 4.39 2w2cA1 TRP 462 HB2 -0.13 -0.01 0.07 -0.04 3.23 3.12 2w2cA1 TRP 462 HB3 0.03 -0.01 -0.16 -0.04 3.23 3.05 2w2cA1 TRP 462 HD1 -0.14 0.02 -0.01 -0.04 7.22 7.06 2w2cA1 TRP 462 HE1 -0.09 -0.00 -0.06 -0.04 10.20 10.00 2w2cA1 TRP 462 HE3 0.23 -0.02 -0.47 -0.04 7.59 7.28 2w2cA1 TRP 462 HZ2 -0.03 0.03 -0.08 -0.04 7.44 7.31 2w2cA1 TRP 462 HZ3 0.14 0.09 -0.47 -0.04 7.13 6.85 2w2cA1 TRP 462 HH2 0.03 0.04 -0.38 -0.04 7.19 6.84 2w2cA1 GLN 463 H 0.57 0.55 0.39 -0.55 8.47 9.44 2w2cA1 GLN 463 HA 0.40 0.40 1.04 -0.75 4.36 5.44 2w2cA1 GLN 463 HB2 0.19 -0.04 0.11 -0.04 2.15 2.37 2w2cA1 GLN 463 HB3 0.10 -0.09 -0.14 -0.04 2.02 1.85 2w2cA1 GLN 463 HG2 0.13 0.19 -0.17 -0.04 2.40 2.51 2w2cA1 GLN 463 HG3 0.11 0.06 -0.29 -0.04 2.39 2.23 2w2cA1 GLN 463 HE21 0.00 -0.09 -0.12 -0.04 6.97 6.72 2w2cA1 GLN 463 HE22 0.02 0.35 -0.28 -0.04 7.69 7.74 2w2cA1 ASN 464 H -0.17 0.70 0.41 -0.55 8.53 8.92 2w2cA1 ASN 464 HA -0.87 0.15 0.71 -0.75 4.76 4.00 2w2cA1 ASN 464 HB2 -1.12 0.03 0.07 -0.04 2.88 1.82 2w2cA1 ASN 464 HB3 -0.42 -0.02 0.17 -0.04 2.79 2.48 2w2cA1 ASN 464 HD21 -0.34 0.15 0.18 -0.04 7.03 6.97 2w2cA1 ASN 464 HD22 -0.68 0.31 0.30 -0.04 7.74 7.63 2w2cA1 VAL 465 H -0.15 0.66 0.53 -0.55 8.24 8.73 2w2cA1 VAL 465 HA -0.03 0.10 0.89 -0.75 4.13 4.33 2w2cA1 VAL 465 HB -0.00 -0.02 0.09 -0.04 2.12 2.14 2w2cA1 VAL 465 HG13 0.06 0.01 -0.05 -0.04 0.97 0.95 2w2cA1 VAL 465 HG23 0.04 0.04 -0.07 -0.04 0.95 0.92 2w2cA1 HIS 466 H -0.06 0.29 0.33 -0.55 8.41 8.42 2w2cA1 HIS 466 HA -0.08 0.35 0.86 -0.75 4.63 5.00 2w2cA1 HIS 466 HB2 -0.07 0.09 -0.04 -0.04 3.26 3.19 2w2cA1 HIS 466 HB3 -0.04 -0.12 0.04 -0.04 3.20 3.04 2w2cA1 HIS 466 HD2 0.04 -0.09 -0.23 -0.04 6.97 6.65 2w2cA1 HIS 466 HE1 -0.45 -0.04 -0.15 -0.04 7.75 7.06 2w2cA1 PHE 467 H -0.85 0.57 0.47 -0.55 8.34 7.97 2w2cA1 PHE 467 HA -0.22 0.18 0.57 -0.75 4.62 4.39 2w2cA1 PHE 467 HB2 -0.08 0.11 0.26 -0.04 3.15 3.41 2w2cA1 PHE 467 HB3 -0.18 -0.00 0.02 -0.04 3.06 2.86 2w2cA1 PHE 467 HD2 -0.08 -0.00 -0.25 -0.04 7.28 6.92 2w2cA1 PHE 467 HE2 -0.01 -0.01 -0.12 -0.04 7.38 7.20 2w2cA1 PHE 467 HZ 0.16 -0.02 -0.13 -0.04 7.32 7.28 2w2cA1 HIS 468 H 0.24 0.61 0.37 -0.55 8.41 9.09 2w2cA1 HIS 468 HA 0.03 0.17 1.00 -0.75 4.63 5.08 2w2cA1 HIS 468 HB2 0.21 -0.01 -0.12 -0.04 3.26 3.30 2w2cA1 HIS 468 HB3 0.11 -0.07 0.17 -0.04 3.20 3.37 2w2cA1 HIS 468 HD2 0.06 0.13 -0.38 -0.04 6.97 6.74 2w2cA1 HIS 468 HE1 -0.10 0.00 -0.06 -0.04 7.75 7.55 2w2cA1 ARG 469 H 0.27 0.66 0.38 -0.55 8.46 9.21 2w2cA1 ARG 469 HA 0.12 0.37 1.15 -0.75 4.34 5.22 2w2cA1 ARG 469 HB2 0.21 -0.01 0.08 -0.04 1.90 2.13 2w2cA1 ARG 469 HB3 0.22 -0.08 0.21 -0.04 1.80 2.11 2w2cA1 ARG 469 HG2 0.07 -0.02 -0.13 -0.04 1.67 1.54 2w2cA1 ARG 469 HG3 0.04 0.06 0.03 -0.04 1.67 1.77 2w2cA1 ARG 469 HD2 0.06 -0.08 -0.05 -0.04 3.22 3.11 2w2cA1 ARG 469 HD3 0.03 0.03 -0.07 -0.04 3.22 3.17 2w2cA1 SER 470 H 0.04 0.64 0.37 -0.55 8.46 8.96 2w2cA1 SER 470 HA 0.07 0.10 0.75 -0.75 4.49 4.65 2w2cA1 SER 470 HB2 0.02 0.02 0.07 -0.04 3.95 4.02 2w2cA1 SER 470 HB3 0.09 0.05 -0.15 -0.04 3.93 3.87 2w2cA1 GLY 471 H 0.02 0.16 0.09 -0.55 8.43 8.16 2w2cA1 GLY 471 HA2 0.02 0.19 0.25 -0.51 4.01 3.96 2w2cA1 GLY 471 HA3 0.02 0.06 0.24 -0.51 4.01 3.82