============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 29 rings ring int. center anis. iso. HIS 2 0.900 15.372 58.778 -9.554 -99.200 -91.000 TYR 4 0.840 17.573 51.317 -11.767 -99.200 -91.000 TYR 15 0.840 28.432 24.266 -3.142 -99.200 -91.000 TRP 17 1.040 22.176 14.406 -5.556 -99.200 -91.000 TRP6 17 1.020 21.277 15.862 -3.913 -99.200 -91.000 PHE 29 1.000 17.020 44.503 -6.644 -99.200 -91.000 TYR 31 0.840 11.451 52.872 -14.872 -99.200 -91.000 TRP 38 1.040 18.969 32.352 -16.682 -99.200 -91.000 TRP6 38 1.020 20.393 32.181 -14.802 -99.200 -91.000 PHE 39 1.000 23.645 34.627 -23.368 -99.200 -91.000 TYR 50 0.840 26.466 23.122 -21.322 -99.200 -91.000 TYR 56 0.840 10.716 26.549 -12.784 -99.200 -91.000 TYR 63 0.840 14.029 32.180 -8.556 -99.200 -91.000 PHE 74 1.000 27.612 18.854 -11.352 -99.200 -91.000 TYR 77 0.840 25.134 26.201 -16.006 -99.200 -91.000 PHE 92 1.000 24.240 33.371 -10.943 -99.200 -91.000 TYR 111 0.840 22.198 3.851 31.495 -99.200 -91.000 PHE 119 1.000 27.204 12.824 16.032 -99.200 -91.000 TYR 133 0.840 25.272 12.627 11.641 -99.200 -91.000 TRP 137 1.040 26.013 -2.253 17.214 -99.200 -91.000 TRP6 137 1.020 24.324 -0.940 16.205 -99.200 -91.000 TRP 145 1.040 31.340 -3.625 10.150 -99.200 -91.000 TRP6 145 1.020 32.293 -2.417 11.956 -99.200 -91.000 HIS 146 0.900 24.502 -6.761 14.876 -99.200 -91.000 TRP 149 1.040 20.617 3.724 7.888 -99.200 -91.000 TRP6 149 1.020 21.897 5.136 6.495 -99.200 -91.000 TYR 150 0.840 21.306 6.304 15.332 -99.200 -91.000 TYR 172 0.840 29.143 -4.848 21.462 -99.200 -91.000 PHE 193 1.000 30.822 0.409 22.846 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3mtrA1 SER 401 HA -0.28 -0.05 0.16 -0.75 4.49 3.56 3mtrA1 HIS 402 H -0.06 0.07 0.06 -0.55 8.41 7.94 3mtrA1 HIS 402 HA 0.12 0.05 0.21 -0.75 4.63 4.25 3mtrA1 HIS 402 HB2 0.18 -0.02 0.11 -0.04 3.26 3.48 3mtrA1 HIS 402 HB3 0.17 0.07 -0.04 -0.04 3.20 3.35 3mtrA1 HIS 402 HD2 0.01 -0.01 0.04 -0.04 6.97 6.98 3mtrA1 HIS 402 HE1 0.02 -0.01 -0.02 -0.04 7.75 7.70 3mtrA1 MET 403 H 0.20 0.12 0.25 -0.55 8.47 8.49 3mtrA1 MET 403 HA 0.13 0.28 0.87 -0.75 4.52 5.04 3mtrA1 MET 403 HB2 0.07 -0.06 0.10 -0.04 2.15 2.21 3mtrA1 MET 403 HB3 -0.04 -0.00 0.10 -0.04 2.03 2.05 3mtrA1 MET 403 HG2 0.03 -0.00 -0.19 -0.04 2.63 2.43 3mtrA1 MET 403 HG3 0.12 0.13 0.01 -0.04 2.56 2.78 3mtrA1 MET 403 HE3 -0.00 -0.01 -0.00 -0.04 2.10 2.05 3mtrA1 TYR 404 H -0.31 0.75 0.38 -0.55 8.29 8.56 3mtrA1 TYR 404 HA 0.04 0.03 0.61 -0.75 4.56 4.50 3mtrA1 TYR 404 HB2 0.04 0.05 -0.00 -0.04 3.06 3.11 3mtrA1 TYR 404 HB3 0.06 0.06 -0.12 -0.04 2.98 2.94 3mtrA1 TYR 404 HD2 0.10 0.21 -0.42 -0.04 7.15 7.00 3mtrA1 TYR 404 HE2 0.14 0.07 -0.33 -0.04 6.85 6.69 3mtrA1 ALA 405 H 0.14 0.10 0.06 -0.55 8.40 8.15 3mtrA1 ALA 405 HA 0.02 -0.04 0.33 -0.75 4.34 3.90 3mtrA1 ALA 405 HB3 0.05 0.02 -0.10 -0.04 1.41 1.34 3mtrA1 PRO 406 HA 0.16 0.22 0.41 -0.51 4.44 4.72 3mtrA1 PRO 406 HB2 0.03 -0.02 -0.12 -0.04 2.28 2.13 3mtrA1 PRO 406 HB3 0.04 -0.00 -0.13 -0.04 2.02 1.89 3mtrA1 PRO 406 HG2 -0.01 0.05 -0.38 -0.04 2.03 1.65 3mtrA1 PRO 406 HG3 -0.01 0.05 -0.16 -0.04 2.03 1.87 3mtrA1 PRO 406 HD2 0.01 0.07 -0.18 -0.04 3.68 3.55 3mtrA1 PRO 406 HD3 -0.00 -0.00 0.07 -0.04 3.65 3.67 3mtrA1 LYS 407 H 0.24 0.70 0.36 -0.55 8.42 9.16 3mtrA1 LYS 407 HA 0.08 0.12 0.85 -0.75 4.32 4.61 3mtrA1 LYS 407 HB2 0.15 -0.04 0.14 -0.04 1.87 2.08 3mtrA1 LYS 407 HB3 0.02 -0.01 0.02 -0.04 1.79 1.78 3mtrA1 LYS 407 HG2 0.17 0.19 -0.12 -0.04 1.46 1.65 3mtrA1 LYS 407 HG3 -0.07 -0.07 -0.03 -0.04 1.46 1.25 3mtrA1 LYS 407 HD2 -0.02 -0.06 -0.00 -0.04 1.69 1.56 3mtrA1 LYS 407 HD3 0.04 0.08 -0.03 -0.04 1.68 1.74 3mtrA1 LYS 407 HE2 -0.04 -0.05 -0.05 -0.04 2.99 2.81 3mtrA1 LYS 407 HE3 -0.00 -0.06 -0.03 -0.04 2.99 2.85 3mtrA1 LEU 408 H 0.06 0.19 0.13 -0.55 8.37 8.19 3mtrA1 LEU 408 HA 0.13 0.41 0.92 -0.75 4.35 5.06 3mtrA1 LEU 408 HB2 0.00 -0.03 -0.09 -0.04 1.64 1.48 3mtrA1 LEU 408 HB3 0.03 0.03 -0.06 -0.04 1.64 1.60 3mtrA1 LEU 408 HG 0.02 -0.04 -0.40 -0.04 1.64 1.18 3mtrA1 LEU 408 HD13 -0.06 -0.01 -0.34 -0.04 0.93 0.47 3mtrA1 LEU 408 HD23 0.01 0.03 -0.33 -0.04 0.89 0.55 3mtrA1 GLN 409 H 0.14 0.54 0.33 -0.55 8.47 8.93 3mtrA1 GLN 409 HA 0.07 0.12 0.46 -0.75 4.36 4.26 3mtrA1 GLN 409 HB2 0.09 -0.04 0.14 -0.04 2.15 2.30 3mtrA1 GLN 409 HB3 0.09 0.10 -0.08 -0.04 2.02 2.10 3mtrA1 GLN 409 HG2 0.30 0.01 -0.11 -0.04 2.40 2.56 3mtrA1 GLN 409 HG3 0.17 -0.03 -0.20 -0.04 2.39 2.29 3mtrA1 GLN 409 HE21 0.16 -0.01 -0.07 -0.04 6.97 7.01 3mtrA1 GLN 409 HE22 0.25 -0.02 -0.09 -0.04 7.69 7.79 3mtrA1 GLY 410 H 0.12 0.32 0.23 -0.55 8.43 8.55 3mtrA1 GLY 410 HA2 0.18 -0.04 0.34 -0.51 4.01 3.99 3mtrA1 GLY 410 HA3 0.35 0.32 0.59 -0.51 4.01 4.76 3mtrA1 PRO 411 HA 0.15 0.04 0.51 -0.51 4.44 4.63 3mtrA1 PRO 411 HB2 0.17 0.13 0.07 -0.04 2.28 2.62 3mtrA1 PRO 411 HB3 0.14 0.00 0.17 -0.04 2.02 2.29 3mtrA1 PRO 411 HG2 0.17 0.03 0.02 -0.04 2.03 2.21 3mtrA1 PRO 411 HG3 0.13 0.04 0.13 -0.04 2.03 2.29 3mtrA1 PRO 411 HD2 0.23 0.25 0.30 -0.04 3.68 4.43 3mtrA1 PRO 411 HD3 0.16 0.07 0.24 -0.04 3.65 4.08 3mtrA1 VAL 412 H 0.13 0.07 0.25 -0.55 8.24 8.13 3mtrA1 VAL 412 HA 0.06 0.18 0.62 -0.75 4.13 4.24 3mtrA1 VAL 412 HB 0.09 -0.07 0.23 -0.04 2.12 2.34 3mtrA1 VAL 412 HG13 0.05 -0.00 -0.07 -0.04 0.97 0.91 3mtrA1 VAL 412 HG23 0.04 0.01 0.10 -0.04 0.95 1.06 3mtrA1 ALA 413 H 0.14 0.10 0.14 -0.55 8.40 8.24 3mtrA1 ALA 413 HA 0.05 0.30 1.08 -0.75 4.34 5.02 3mtrA1 ALA 413 HB3 -0.04 -0.01 -0.03 -0.04 1.41 1.30 3mtrA1 VAL 414 H -0.07 0.69 0.41 -0.55 8.24 8.71 3mtrA1 VAL 414 HA 0.13 0.11 0.88 -0.75 4.13 4.49 3mtrA1 VAL 414 HB -0.02 -0.01 0.07 -0.04 2.12 2.13 3mtrA1 VAL 414 HG13 -0.02 0.01 -0.18 -0.04 0.97 0.74 3mtrA1 VAL 414 HG23 0.04 -0.02 -0.16 -0.04 0.95 0.77 3mtrA1 TYR 415 H 0.31 0.19 0.21 -0.55 8.29 8.45 3mtrA1 TYR 415 HA 0.12 0.29 1.02 -0.75 4.56 5.24 3mtrA1 TYR 415 HB2 0.10 0.11 0.09 -0.04 3.06 3.32 3mtrA1 TYR 415 HB3 0.12 -0.01 -0.06 -0.04 2.98 2.98 3mtrA1 TYR 415 HD2 0.07 0.04 -0.11 -0.04 7.15 7.10 3mtrA1 TYR 415 HE2 0.05 0.01 -0.12 -0.04 6.85 6.75 3mtrA1 THR 416 H 0.27 0.62 0.41 -0.55 8.28 9.04 3mtrA1 THR 416 HA 0.20 0.06 0.35 -0.75 4.39 4.24 3mtrA1 THR 416 HB -0.05 0.05 -0.12 -0.04 4.32 4.16 3mtrA1 THR 416 HG23 0.06 0.01 -0.21 -0.04 1.22 1.03 3mtrA1 TRP 417 H -0.36 0.24 0.15 -0.55 7.97 7.45 3mtrA1 TRP 417 HA 0.17 0.13 0.84 -0.75 4.62 5.00 3mtrA1 TRP 417 HB2 0.07 0.03 0.09 -0.04 3.23 3.37 3mtrA1 TRP 417 HB3 0.06 -0.03 -0.10 -0.04 3.23 3.11 3mtrA1 TRP 417 HD1 0.04 0.17 -0.12 -0.04 7.22 7.27 3mtrA1 TRP 417 HE1 0.02 0.01 -0.09 -0.04 10.20 10.09 3mtrA1 TRP 417 HE3 0.06 -0.07 -0.20 -0.04 7.59 7.34 3mtrA1 TRP 417 HZ2 0.00 0.03 -0.02 -0.04 7.44 7.41 3mtrA1 TRP 417 HZ3 0.03 0.01 -0.04 -0.04 7.13 7.09 3mtrA1 TRP 417 HH2 0.01 0.00 0.00 -0.04 7.19 7.16 3mtrA1 GLU 418 H 0.39 0.10 0.08 -0.55 8.60 8.62 3mtrA1 GLU 418 HA 0.13 0.10 0.28 -0.75 4.29 4.05 3mtrA1 GLU 418 HB2 0.23 -0.02 0.08 -0.04 2.09 2.33 3mtrA1 GLU 418 HB3 0.14 0.08 -0.10 -0.04 1.99 2.07 3mtrA1 GLU 418 HG2 0.19 -0.07 -0.49 -0.04 2.34 1.92 3mtrA1 GLU 418 HG3 0.48 -0.03 -0.16 -0.04 2.34 2.58 3mtrA1 GLY 419 H -0.05 0.83 0.28 -0.55 8.43 8.95 3mtrA1 GLY 419 HA2 -0.05 -0.03 0.29 -0.51 4.01 3.71 3mtrA1 GLY 419 HA3 0.01 0.06 0.52 -0.51 4.01 4.09 3mtrA1 ASN 420 H -0.36 0.47 -0.15 -0.55 8.53 7.94 3mtrA1 ASN 420 HA -0.35 0.12 0.95 -0.75 4.76 4.72 3mtrA1 ASN 420 HB2 -1.64 0.02 -0.10 -0.04 2.88 1.12 3mtrA1 ASN 420 HB3 -1.51 -0.06 0.14 -0.04 2.79 1.31 3mtrA1 ASN 420 HD21 -0.61 0.00 -0.02 -0.04 7.03 6.36 3mtrA1 ASN 420 HD22 -1.06 -0.13 -0.05 -0.04 7.74 6.45 3mtrA1 GLN 421 H -0.21 0.09 0.13 -0.55 8.47 7.93 3mtrA1 GLN 421 HA -0.18 0.22 0.41 -0.75 4.36 4.05 3mtrA1 GLN 421 HB2 -0.13 -0.05 0.10 -0.04 2.15 2.03 3mtrA1 GLN 421 HB3 -0.11 -0.02 -0.18 -0.04 2.02 1.67 3mtrA1 GLN 421 HG2 -0.11 0.03 -0.20 -0.04 2.40 2.08 3mtrA1 GLN 421 HG3 -0.08 -0.01 -0.06 -0.04 2.39 2.20 3mtrA1 GLN 421 HE21 -0.00 -0.03 -0.13 -0.04 6.97 6.77 3mtrA1 GLN 421 HE22 -0.07 0.03 -0.23 -0.04 7.69 7.37 3mtrA1 VAL 422 H -0.18 0.54 0.37 -0.55 8.24 8.43 3mtrA1 VAL 422 HA -0.12 0.06 0.57 -0.75 4.13 3.89 3mtrA1 VAL 422 HB -0.15 0.08 -0.08 -0.04 2.12 1.94 3mtrA1 VAL 422 HG13 -0.12 0.01 -0.19 -0.04 0.97 0.63 3mtrA1 VAL 422 HG23 -0.03 0.03 0.08 -0.04 0.95 0.99 3mtrA1 ASN 423 H -0.08 0.18 0.14 -0.55 8.53 8.23 3mtrA1 ASN 423 HA -0.13 0.30 0.93 -0.75 4.76 5.11 3mtrA1 ASN 423 HB2 -0.05 -0.02 0.04 -0.04 2.88 2.81 3mtrA1 ASN 423 HB3 0.05 0.00 -0.17 -0.04 2.79 2.64 3mtrA1 ASN 423 HD21 -0.25 0.01 -0.11 -0.04 7.03 6.64 3mtrA1 ASN 423 HD22 -0.26 0.00 -0.08 -0.04 7.74 7.36 3mtrA1 ILE 424 H -0.28 0.70 0.29 -0.55 8.25 8.42 3mtrA1 ILE 424 HA -0.16 0.13 0.83 -0.75 4.18 4.23 3mtrA1 ILE 424 HB -0.60 -0.08 0.11 -0.04 1.89 1.28 3mtrA1 ILE 424 HG12 -0.22 0.01 -0.13 -0.04 1.49 1.12 3mtrA1 ILE 424 HG13 -0.36 0.07 -0.07 -0.04 1.21 0.81 3mtrA1 ILE 424 HG23 -0.70 0.02 -0.21 -0.04 0.93 -0.00 3mtrA1 ILE 424 HD13 -0.43 -0.01 -0.12 -0.04 0.88 0.29 3mtrA1 THR 425 H -0.08 0.19 0.15 -0.55 8.28 7.98 3mtrA1 THR 425 HA -0.06 0.13 0.54 -0.75 4.39 4.24 3mtrA1 THR 425 HB 0.10 -0.02 0.20 -0.04 4.32 4.56 3mtrA1 THR 425 HG23 0.03 -0.01 -0.15 -0.04 1.22 1.04 3mtrA1 CYS 426 H -0.07 0.70 0.30 -0.55 8.50 8.88 3mtrA1 CYS 426 HA 0.21 0.23 0.91 -0.75 4.58 5.18 3mtrA1 CYS 426 HB2 0.03 -0.01 -0.09 -0.04 2.97 2.86 3mtrA1 CYS 426 HB3 0.05 -0.05 0.22 -0.04 2.97 3.15 3mtrA1 GLU 427 H 0.08 0.60 0.25 -0.55 8.60 8.98 3mtrA1 GLU 427 HA -0.10 0.12 0.86 -0.75 4.29 4.41 3mtrA1 GLU 427 HB2 0.14 -0.04 0.12 -0.04 2.09 2.26 3mtrA1 GLU 427 HB3 -0.04 0.07 0.05 -0.04 1.99 2.04 3mtrA1 GLU 427 HG2 0.01 -0.01 -0.03 -0.04 2.34 2.27 3mtrA1 GLU 427 HG3 0.05 -0.04 -0.02 -0.04 2.34 2.29 3mtrA1 VAL 428 H -0.24 0.61 0.28 -0.55 8.24 8.34 3mtrA1 VAL 428 HA 0.04 0.27 1.00 -0.75 4.13 4.68 3mtrA1 VAL 428 HB -0.04 -0.01 -0.28 -0.04 2.12 1.74 3mtrA1 VAL 428 HG13 -0.09 -0.00 -0.13 -0.04 0.97 0.71 3mtrA1 VAL 428 HG23 0.01 -0.03 -0.25 -0.04 0.95 0.63 3mtrA1 PHE 429 H 0.28 0.63 0.27 -0.55 8.34 8.97 3mtrA1 PHE 429 HA 0.11 0.15 0.82 -0.75 4.62 4.95 3mtrA1 PHE 429 HB2 0.10 -0.02 0.17 -0.04 3.15 3.36 3mtrA1 PHE 429 HB3 0.14 -0.01 0.01 -0.04 3.06 3.16 3mtrA1 PHE 429 HD2 0.05 0.09 -0.11 -0.04 7.28 7.27 3mtrA1 PHE 429 HE2 0.03 -0.03 -0.12 -0.04 7.38 7.22 3mtrA1 PHE 429 HZ 0.03 -0.04 -0.08 -0.04 7.32 7.19 3mtrA1 ALA 430 H 0.18 0.30 0.07 -0.55 8.40 8.41 3mtrA1 ALA 430 HA 0.07 0.16 0.51 -0.75 4.34 4.32 3mtrA1 ALA 430 HB3 0.00 -0.01 -0.17 -0.04 1.41 1.20 3mtrA1 TYR 431 H -0.92 0.35 0.08 -0.55 8.29 7.25 3mtrA1 TYR 431 HA -0.16 -0.04 0.42 -0.75 4.56 4.03 3mtrA1 TYR 431 HB2 -0.10 -0.01 -0.08 -0.04 3.06 2.83 3mtrA1 TYR 431 HB3 -0.42 0.15 0.17 -0.04 2.98 2.85 3mtrA1 TYR 431 HD2 -0.04 0.08 -0.19 -0.04 7.15 6.95 3mtrA1 TYR 431 HE2 -0.02 0.03 -0.12 -0.04 6.85 6.70 3mtrA1 PRO 432 HA -0.91 0.08 0.32 -0.51 4.44 3.42 3mtrA1 PRO 432 HB2 -0.24 0.07 0.02 -0.04 2.28 2.09 3mtrA1 PRO 432 HB3 -0.36 0.02 0.13 -0.04 2.02 1.78 3mtrA1 PRO 432 HG2 -0.24 -0.00 0.11 -0.04 2.03 1.86 3mtrA1 PRO 432 HG3 -0.51 0.08 0.07 -0.04 2.03 1.62 3mtrA1 PRO 432 HD2 -0.24 -0.10 0.24 -0.04 3.68 3.53 3mtrA1 PRO 432 HD3 -0.32 0.16 0.42 -0.04 3.65 3.87 3mtrA1 SER 433 H -0.12 0.06 0.12 -0.55 8.46 7.97 3mtrA1 SER 433 HA -0.03 0.16 0.29 -0.75 4.49 4.16 3mtrA1 SER 433 HB2 -0.01 0.08 0.11 -0.04 3.95 4.09 3mtrA1 SER 433 HB3 0.02 -0.00 0.15 -0.04 3.93 4.05 3mtrA1 ALA 434 H -0.02 0.11 0.13 -0.55 8.40 8.07 3mtrA1 ALA 434 HA -0.04 0.27 0.68 -0.75 4.34 4.50 3mtrA1 ALA 434 HB3 -0.02 -0.03 -0.13 -0.04 1.41 1.19 3mtrA1 THR 435 H -0.02 0.63 0.38 -0.55 8.28 8.72 3mtrA1 THR 435 HA -0.01 0.11 0.81 -0.75 4.39 4.55 3mtrA1 THR 435 HB -0.01 -0.02 0.14 -0.04 4.32 4.39 3mtrA1 THR 435 HG23 -0.00 0.01 -0.10 -0.04 1.22 1.08 3mtrA1 ILE 436 H -0.01 0.19 0.14 -0.55 8.25 8.03 3mtrA1 ILE 436 HA -0.08 0.31 0.83 -0.75 4.18 4.49 3mtrA1 ILE 436 HB -0.00 -0.04 0.08 -0.04 1.89 1.89 3mtrA1 ILE 436 HG12 -0.08 0.02 -0.15 -0.04 1.49 1.23 3mtrA1 ILE 436 HG13 -0.08 0.00 -0.26 -0.04 1.21 0.83 3mtrA1 ILE 436 HG23 -0.24 -0.01 -0.21 -0.04 0.93 0.43 3mtrA1 ILE 436 HD13 -0.02 -0.01 -0.21 -0.04 0.88 0.60 3mtrA1 SER 437 H -0.09 0.83 0.43 -0.55 8.46 9.08 3mtrA1 SER 437 HA -0.04 0.15 0.90 -0.75 4.49 4.75 3mtrA1 SER 437 HB2 0.14 -0.01 0.04 -0.04 3.95 4.07 3mtrA1 SER 437 HB3 -0.34 0.02 -0.05 -0.04 3.93 3.52 3mtrA1 TRP 438 H 0.06 0.23 0.22 -0.55 7.97 7.93 3mtrA1 TRP 438 HA 0.07 0.33 1.12 -0.75 4.62 5.39 3mtrA1 TRP 438 HB2 -0.07 0.01 0.09 -0.04 3.23 3.22 3mtrA1 TRP 438 HB3 0.03 0.02 -0.02 -0.04 3.23 3.21 3mtrA1 TRP 438 HD1 -0.05 0.03 -0.18 -0.04 7.22 6.97 3mtrA1 TRP 438 HE1 -0.05 -0.05 -0.28 -0.04 10.20 9.78 3mtrA1 TRP 438 HE3 0.13 0.05 -0.18 -0.04 7.59 7.55 3mtrA1 TRP 438 HZ2 -0.14 0.16 -0.23 -0.04 7.44 7.19 3mtrA1 TRP 438 HZ3 -0.05 0.00 -0.30 -0.04 7.13 6.75 3mtrA1 TRP 438 HH2 -0.56 0.03 -0.38 -0.04 7.19 6.23 3mtrA1 PHE 439 H 0.43 0.64 0.37 -0.55 8.34 9.23 3mtrA1 PHE 439 HA 0.13 0.41 0.96 -0.75 4.62 5.36 3mtrA1 PHE 439 HB2 0.06 -0.04 -0.04 -0.04 3.15 3.08 3mtrA1 PHE 439 HB3 0.04 -0.12 -0.24 -0.04 3.06 2.70 3mtrA1 PHE 439 HD2 0.02 0.02 -0.52 -0.04 7.28 6.75 3mtrA1 PHE 439 HE2 -0.00 0.02 -0.18 -0.04 7.38 7.18 3mtrA1 PHE 439 HZ 0.01 -0.00 -0.14 -0.04 7.32 7.15 3mtrA1 ARG 440 H 0.18 0.64 0.18 -0.55 8.46 8.90 3mtrA1 ARG 440 HA -0.02 0.08 0.28 -0.75 4.34 3.92 3mtrA1 ARG 440 HB2 -0.43 0.08 0.10 -0.04 1.90 1.61 3mtrA1 ARG 440 HB3 -0.34 -0.05 0.00 -0.04 1.80 1.37 3mtrA1 ARG 440 HG2 -0.45 -0.08 -0.12 -0.04 1.67 0.99 3mtrA1 ARG 440 HG3 -0.41 0.08 0.21 -0.04 1.67 1.50 3mtrA1 ARG 440 HD2 -1.92 0.08 -0.10 -0.04 3.22 1.23 3mtrA1 ARG 440 HD3 -1.83 -0.08 -0.10 -0.04 3.22 1.16 3mtrA1 ASP 441 H -0.02 0.22 0.09 -0.55 8.40 8.15 3mtrA1 ASP 441 HA 0.04 0.05 0.31 -0.75 4.63 4.27 3mtrA1 ASP 441 HB2 0.20 0.10 0.11 -0.04 2.71 3.08 3mtrA1 ASP 441 HB3 0.09 0.01 0.23 -0.04 2.70 2.99 3mtrA1 GLY 442 H 0.09 0.05 -0.35 -0.55 8.43 7.67 3mtrA1 GLY 442 HA2 0.04 -0.00 0.21 -0.51 4.01 3.74 3mtrA1 GLY 442 HA3 0.06 0.12 0.38 -0.51 4.01 4.07 3mtrA1 GLN 443 H 0.19 0.40 -0.57 -0.55 8.47 7.94 3mtrA1 GLN 443 HA 0.18 0.14 0.79 -0.75 4.36 4.73 3mtrA1 GLN 443 HB2 0.14 0.03 0.03 -0.04 2.15 2.31 3mtrA1 GLN 443 HB3 0.08 0.06 0.04 -0.04 2.02 2.17 3mtrA1 GLN 443 HG2 0.08 0.00 -0.04 -0.04 2.40 2.40 3mtrA1 GLN 443 HG3 0.10 0.14 -0.08 -0.04 2.39 2.50 3mtrA1 GLN 443 HE21 0.01 -0.08 0.03 -0.04 6.97 6.90 3mtrA1 GLN 443 HE22 0.03 0.04 0.02 -0.04 7.69 7.74 3mtrA1 LEU 444 H 0.04 0.08 0.16 -0.55 8.37 8.10 3mtrA1 LEU 444 HA -0.56 0.20 0.57 -0.75 4.35 3.81 3mtrA1 LEU 444 HB2 -0.06 -0.06 0.11 -0.04 1.64 1.58 3mtrA1 LEU 444 HB3 -0.15 0.12 -0.02 -0.04 1.64 1.55 3mtrA1 LEU 444 HG -0.13 -0.04 0.02 -0.04 1.64 1.45 3mtrA1 LEU 444 HD13 -0.03 -0.00 0.01 -0.04 0.93 0.86 3mtrA1 LEU 444 HD23 -0.58 0.03 0.00 -0.04 0.89 0.30 3mtrA1 LEU 445 H -0.09 0.52 0.29 -0.55 8.37 8.54 3mtrA1 LEU 445 HA 0.04 0.02 0.42 -0.75 4.35 4.08 3mtrA1 LEU 445 HB2 0.09 -0.05 -0.11 -0.04 1.64 1.53 3mtrA1 LEU 445 HB3 0.05 0.01 -0.07 -0.04 1.64 1.59 3mtrA1 LEU 445 HG 0.12 0.06 -0.33 -0.04 1.64 1.45 3mtrA1 LEU 445 HD13 0.28 -0.00 -0.32 -0.04 0.93 0.85 3mtrA1 LEU 445 HD23 0.16 0.02 -0.23 -0.04 0.89 0.80 3mtrA1 PRO 446 HA 0.02 0.08 0.39 -0.51 4.44 4.43 3mtrA1 PRO 446 HB2 -0.02 -0.01 -0.01 -0.04 2.28 2.20 3mtrA1 PRO 446 HB3 -0.03 0.07 0.17 -0.04 2.02 2.18 3mtrA1 PRO 446 HG2 -0.06 0.00 0.13 -0.04 2.03 2.06 3mtrA1 PRO 446 HG3 -0.08 0.13 0.03 -0.04 2.03 2.07 3mtrA1 PRO 446 HD2 -0.04 0.04 0.22 -0.04 3.68 3.87 3mtrA1 PRO 446 HD3 -0.06 0.07 0.32 -0.04 3.65 3.93 3mtrA1 SER 447 H 0.07 0.51 0.14 -0.55 8.46 8.64 3mtrA1 SER 447 HA 0.01 0.24 0.83 -0.75 4.49 4.82 3mtrA1 SER 447 HB2 0.04 -0.09 0.12 -0.04 3.95 3.99 3mtrA1 SER 447 HB3 0.09 0.30 -0.12 -0.04 3.93 4.16 3mtrA1 SER 448 H -0.01 0.17 0.11 -0.55 8.46 8.18 3mtrA1 SER 448 HA -0.04 0.13 0.42 -0.75 4.49 4.24 3mtrA1 SER 448 HB2 -0.05 -0.04 0.09 -0.04 3.95 3.90 3mtrA1 SER 448 HB3 -0.05 0.04 -0.01 -0.04 3.93 3.86 3mtrA1 ASN 449 H -0.13 0.06 -0.13 -0.55 8.53 7.78 3mtrA1 ASN 449 HA -0.25 0.12 0.49 -0.75 4.76 4.37 3mtrA1 ASN 449 HB2 -0.28 -0.04 0.07 -0.04 2.88 2.59 3mtrA1 ASN 449 HB3 -1.20 0.07 -0.14 -0.04 2.79 1.48 3mtrA1 ASN 449 HD21 -0.11 0.01 -0.01 -0.04 7.03 6.88 3mtrA1 ASN 449 HD22 -0.13 -0.03 -0.01 -0.04 7.74 7.53 3mtrA1 TYR 450 H -0.10 0.02 -0.42 -0.55 8.29 7.25 3mtrA1 TYR 450 HA -0.00 0.13 0.77 -0.75 4.56 4.70 3mtrA1 TYR 450 HB2 0.04 -0.04 0.08 -0.04 3.06 3.10 3mtrA1 TYR 450 HB3 0.09 0.05 -0.02 -0.04 2.98 3.06 3mtrA1 TYR 450 HD2 0.01 -0.01 -0.11 -0.04 7.15 6.99 3mtrA1 TYR 450 HE2 -0.03 0.13 -0.18 -0.04 6.85 6.73 3mtrA1 SER 451 H 0.01 0.15 -0.07 -0.55 8.46 8.00 3mtrA1 SER 451 HA -0.00 0.17 0.63 -0.75 4.49 4.54 3mtrA1 SER 451 HB2 -0.03 -0.03 0.06 -0.04 3.95 3.91 3mtrA1 SER 451 HB3 -0.03 0.17 -0.01 -0.04 3.93 4.02 3mtrA1 ASN 452 H 0.00 0.01 -0.09 -0.55 8.53 7.91 3mtrA1 ASN 452 HA -0.05 0.14 0.53 -0.75 4.76 4.63 3mtrA1 ASN 452 HB2 -0.03 -0.11 0.17 -0.04 2.88 2.87 3mtrA1 ASN 452 HB3 -0.07 0.07 0.30 -0.04 2.79 3.04 3mtrA1 ASN 452 HD21 -0.03 0.02 -0.02 -0.04 7.03 6.95 3mtrA1 ASN 452 HD22 -0.03 -0.13 -0.04 -0.04 7.74 7.50 3mtrA1 ILE 453 H -0.07 0.54 -0.13 -0.55 8.25 8.04 3mtrA1 ILE 453 HA -0.16 0.40 0.92 -0.75 4.18 4.59 3mtrA1 ILE 453 HB -0.06 -0.01 -0.13 -0.04 1.89 1.64 3mtrA1 ILE 453 HG12 -0.16 0.07 -0.22 -0.04 1.49 1.13 3mtrA1 ILE 453 HG13 -0.03 -0.21 -0.82 -0.04 1.21 0.11 3mtrA1 ILE 453 HG23 -0.20 -0.02 -0.34 -0.04 0.93 0.33 3mtrA1 ILE 453 HD13 0.10 0.05 -0.18 -0.04 0.88 0.82 3mtrA1 LYS 454 H -0.21 0.56 0.33 -0.55 8.42 8.54 3mtrA1 LYS 454 HA -0.22 0.17 0.68 -0.75 4.32 4.20 3mtrA1 ILE 455 H -0.28 0.22 0.17 -0.55 8.25 7.82 3mtrA1 ILE 455 HA -0.29 0.28 1.05 -0.75 4.18 4.47 3mtrA1 ILE 455 HB -0.10 -0.00 0.12 -0.04 1.89 1.87 3mtrA1 ILE 455 HG12 -0.42 -0.01 -0.12 -0.04 1.49 0.90 3mtrA1 ILE 455 HG13 -0.23 -0.10 -0.35 -0.04 1.21 0.49 3mtrA1 ILE 455 HG23 0.07 -0.01 -0.19 -0.04 0.93 0.76 3mtrA1 ILE 455 HD13 0.03 0.02 -0.05 -0.04 0.88 0.85 3mtrA1 TYR 456 H 0.07 0.74 0.32 -0.55 8.29 8.87 3mtrA1 TYR 456 HA 0.02 0.15 0.90 -0.75 4.56 4.88 3mtrA1 TYR 456 HB2 0.10 -0.04 0.18 -0.04 3.06 3.26 3mtrA1 TYR 456 HB3 0.05 0.03 -0.00 -0.04 2.98 3.01 3mtrA1 TYR 456 HD2 -0.05 0.01 -0.06 -0.04 7.15 7.02 3mtrA1 TYR 456 HE2 -0.08 -0.01 -0.07 -0.04 6.85 6.65 3mtrA1 ASN 457 H 0.12 0.20 0.13 -0.55 8.53 8.43 3mtrA1 ASN 457 HA 0.13 0.12 0.99 -0.75 4.76 5.26 3mtrA1 ASN 457 HB2 0.06 -0.02 0.12 -0.04 2.88 3.00 3mtrA1 ASN 457 HB3 0.06 0.08 -0.00 -0.04 2.79 2.89 3mtrA1 ASN 457 HD21 0.07 0.04 -0.04 -0.04 7.03 7.06 3mtrA1 ASN 457 HD22 0.04 0.00 0.00 -0.04 7.74 7.75 3mtrA1 THR 458 H 0.09 0.67 0.41 -0.55 8.28 8.89 3mtrA1 THR 458 HA 0.07 0.19 0.79 -0.75 4.39 4.69 3mtrA1 THR 458 HB 0.08 -0.00 0.18 -0.04 4.32 4.54 3mtrA1 THR 458 HG23 0.20 0.02 -0.17 -0.04 1.22 1.22 3mtrA1 PRO 459 HA 0.01 0.10 0.47 -0.51 4.44 4.50 3mtrA1 PRO 459 HB2 0.01 0.02 0.06 -0.04 2.28 2.32 3mtrA1 PRO 459 HB3 0.01 0.04 0.13 -0.04 2.02 2.16 3mtrA1 PRO 459 HG2 0.02 0.04 0.10 -0.04 2.03 2.15 3mtrA1 PRO 459 HG3 0.02 0.05 0.10 -0.04 2.03 2.16 3mtrA1 PRO 459 HD2 0.04 0.08 0.23 -0.04 3.68 3.99 3mtrA1 PRO 459 HD3 0.04 0.16 0.22 -0.04 3.65 4.03 3mtrA1 SER 460 H 0.00 0.01 -0.28 -0.55 8.46 7.64 3mtrA1 SER 460 HA -0.13 0.34 0.93 -0.75 4.49 4.87 3mtrA1 SER 460 HB2 -0.15 0.02 0.13 -0.04 3.95 3.91 3mtrA1 SER 460 HB3 -0.06 -0.02 -0.04 -0.04 3.93 3.78 3mtrA1 ALA 461 H -0.04 0.27 -0.08 -0.55 8.40 8.01 3mtrA1 ALA 461 HA -0.15 0.22 0.86 -0.75 4.34 4.52 3mtrA1 ALA 461 HB3 -0.27 -0.00 -0.21 -0.04 1.41 0.88 3mtrA1 SER 462 H -0.12 0.71 0.34 -0.55 8.46 8.84 3mtrA1 SER 462 HA 0.05 0.17 1.03 -0.75 4.49 4.98 3mtrA1 SER 462 HB2 0.10 0.01 0.02 -0.04 3.95 4.04 3mtrA1 SER 462 HB3 0.18 0.01 0.10 -0.04 3.93 4.18 3mtrA1 TYR 463 H 0.21 0.61 0.29 -0.55 8.29 8.84 3mtrA1 TYR 463 HA 0.02 0.36 0.97 -0.75 4.56 5.16 3mtrA1 TYR 463 HB2 0.11 -0.02 0.15 -0.04 3.06 3.26 3mtrA1 TYR 463 HB3 -0.01 -0.03 -0.11 -0.04 2.98 2.79 3mtrA1 TYR 463 HD2 0.03 0.09 -0.19 -0.04 7.15 7.04 3mtrA1 TYR 463 HE2 0.01 -0.01 -0.14 -0.04 6.85 6.67 3mtrA1 LEU 464 H -0.52 0.57 0.25 -0.55 8.37 8.12 3mtrA1 LEU 464 HA -0.68 0.18 0.91 -0.75 4.35 4.01 3mtrA1 LEU 464 HB2 -3.07 0.00 -0.01 -0.04 1.64 -1.47 3mtrA1 LEU 464 HB3 -1.22 -0.06 0.16 -0.04 1.64 0.48 3mtrA1 LEU 464 HG -0.63 0.05 -0.35 -0.04 1.64 0.66 3mtrA1 LEU 464 HD13 -0.84 0.01 -0.15 -0.04 0.93 -0.09 3mtrA1 LEU 464 HD23 -0.59 -0.01 -0.15 -0.04 0.89 0.10 3mtrA1 GLU 465 H -0.27 0.86 0.33 -0.55 8.60 8.98 3mtrA1 GLU 465 HA -0.14 0.22 0.77 -0.75 4.29 4.39 3mtrA1 VAL 466 H -0.24 0.62 0.36 -0.55 8.24 8.43 3mtrA1 VAL 466 HA -0.22 0.23 0.96 -0.75 4.13 4.35 3mtrA1 VAL 466 HB -0.33 -0.00 0.03 -0.04 2.12 1.78 3mtrA1 VAL 466 HG13 -0.27 -0.00 -0.22 -0.04 0.97 0.43 3mtrA1 VAL 466 HG23 -0.61 0.02 -0.20 -0.04 0.95 0.12 3mtrA1 THR 467 H -0.15 0.72 0.14 -0.55 8.28 8.45 3mtrA1 THR 467 HA -0.18 0.27 0.58 -0.75 4.39 4.30 3mtrA1 THR 467 HB -0.10 -0.04 0.09 -0.04 4.32 4.23 3mtrA1 THR 467 HG23 -0.11 -0.01 -0.32 -0.04 1.22 0.74 3mtrA1 PRO 468 HA -0.20 0.01 0.49 -0.51 4.44 4.23 3mtrA1 PRO 468 HB2 -0.42 -0.05 -0.16 -0.04 2.28 1.61 3mtrA1 PRO 468 HB3 -0.92 0.03 -0.11 -0.04 2.02 0.97 3mtrA1 PRO 468 HG2 -0.33 0.05 -0.23 -0.04 2.03 1.48 3mtrA1 PRO 468 HG3 -0.48 0.08 -0.20 -0.04 2.03 1.39 3mtrA1 PRO 468 HD2 -0.20 0.15 0.08 -0.04 3.68 3.67 3mtrA1 PRO 468 HD3 -0.23 0.35 -0.18 -0.04 3.65 3.55 3mtrA1 ASP 469 H -0.07 0.08 0.25 -0.55 8.40 8.11 3mtrA1 ASP 469 HA -0.00 0.20 0.95 -0.75 4.63 5.02 3mtrA1 ASP 469 HB2 -0.01 -0.03 0.03 -0.04 2.71 2.66 3mtrA1 ASP 469 HB3 0.00 0.02 0.10 -0.04 2.70 2.78 3mtrA1 SER 470 H -0.01 0.10 0.18 -0.55 8.46 8.18 3mtrA1 SER 470 HA 0.10 0.24 0.70 -0.75 4.49 4.79 3mtrA1 SER 470 HB2 0.07 -0.05 0.17 -0.04 3.95 4.09 3mtrA1 SER 470 HB3 0.04 0.18 -0.12 -0.04 3.93 3.99 3mtrA1 GLU 471 H 0.13 0.22 0.17 -0.55 8.60 8.57 3mtrA1 GLU 471 HA 0.36 0.10 0.40 -0.75 4.29 4.40 3mtrA1 GLU 471 HB2 0.11 -0.03 0.12 -0.04 2.09 2.24 3mtrA1 GLU 471 HB3 0.13 0.07 0.02 -0.04 1.99 2.17 3mtrA1 GLU 471 HG2 0.11 -0.03 0.11 -0.04 2.34 2.48 3mtrA1 GLU 471 HG3 0.07 0.04 0.06 -0.04 2.34 2.47 3mtrA1 ASN 472 H 0.11 -0.00 -0.29 -0.55 8.53 7.80 3mtrA1 ASN 472 HA 0.14 0.20 0.46 -0.75 4.76 4.81 3mtrA1 ASN 472 HB2 0.07 -0.09 0.07 -0.04 2.88 2.89 3mtrA1 ASN 472 HB3 0.12 0.07 -0.05 -0.04 2.79 2.89 3mtrA1 ASN 472 HD21 0.09 -0.01 0.03 -0.04 7.03 7.09 3mtrA1 ASN 472 HD22 0.17 0.06 0.10 -0.04 7.74 8.02 3mtrA1 ASP 473 H 0.06 0.21 -0.34 -0.55 8.40 7.78 3mtrA1 ASP 473 HA 0.18 0.10 0.48 -0.75 4.63 4.63 3mtrA1 ASP 473 HB2 -0.29 0.07 0.10 -0.04 2.71 2.55 3mtrA1 ASP 473 HB3 -0.17 0.04 0.02 -0.04 2.70 2.55 3mtrA1 PHE 474 H 0.16 0.20 -0.29 -0.55 8.34 7.85 3mtrA1 PHE 474 HA 0.12 0.08 0.63 -0.75 4.62 4.70 3mtrA1 PHE 474 HB2 0.06 0.09 0.12 -0.04 3.15 3.38 3mtrA1 PHE 474 HB3 0.05 0.07 0.08 -0.04 3.06 3.22 3mtrA1 PHE 474 HD2 0.05 0.04 -0.26 -0.04 7.28 7.06 3mtrA1 PHE 474 HE2 0.05 0.00 -0.28 -0.04 7.38 7.11 3mtrA1 PHE 474 HZ 0.06 -0.08 -0.36 -0.04 7.32 6.90 3mtrA1 GLY 475 H 0.25 0.41 0.35 -0.55 8.43 8.90 3mtrA1 GLY 475 HA2 0.09 -0.03 0.31 -0.51 4.01 3.88 3mtrA1 GLY 475 HA3 0.03 0.17 0.85 -0.51 4.01 4.55 3mtrA1 ASN 476 H -0.04 0.10 0.19 -0.55 8.53 8.22 3mtrA1 ASN 476 HA 0.13 0.34 0.80 -0.75 4.76 5.28 3mtrA1 ASN 476 HB2 -0.03 -0.08 0.13 -0.04 2.88 2.86 3mtrA1 ASN 476 HB3 0.03 0.04 0.01 -0.04 2.79 2.83 3mtrA1 ASN 476 HD21 0.01 -0.00 -0.02 -0.04 7.03 6.98 3mtrA1 ASN 476 HD22 -0.00 -0.02 -0.00 -0.04 7.74 7.67 3mtrA1 TYR 477 H 0.35 0.59 0.45 -0.55 8.29 9.12 3mtrA1 TYR 477 HA 0.12 0.21 0.91 -0.75 4.56 5.04 3mtrA1 TYR 477 HB2 0.26 -0.03 0.02 -0.04 3.06 3.26 3mtrA1 TYR 477 HB3 0.34 -0.00 -0.03 -0.04 2.98 3.24 3mtrA1 TYR 477 HD2 0.01 0.01 -0.15 -0.04 7.15 6.98 3mtrA1 TYR 477 HE2 -0.15 0.02 -0.13 -0.04 6.85 6.56 3mtrA1 ASN 478 H 0.41 0.54 0.35 -0.55 8.53 9.28 3mtrA1 ASN 478 HA 0.18 0.33 1.03 -0.75 4.76 5.55 3mtrA1 ASN 478 HB2 0.08 -0.03 -0.17 -0.04 2.88 2.72 3mtrA1 ASN 478 HB3 0.20 -0.01 0.07 -0.04 2.79 3.00 3mtrA1 ASN 478 HD21 -0.08 -0.01 -0.16 -0.04 7.03 6.73 3mtrA1 ASN 478 HD22 -0.04 -0.03 -0.16 -0.04 7.74 7.48 3mtrA1 CYS 479 H -0.00 0.69 0.36 -0.55 8.50 9.00 3mtrA1 CYS 479 HA -1.02 0.16 0.84 -0.75 4.58 3.81 3mtrA1 CYS 479 HB2 -0.98 0.01 0.01 -0.04 2.97 1.97 3mtrA1 CYS 479 HB3 -0.16 -0.05 0.17 -0.04 2.97 2.90 3mtrA1 THR 480 H -0.19 0.82 0.34 -0.55 8.28 8.69 3mtrA1 THR 480 HA -0.07 0.25 1.09 -0.75 4.39 4.91 3mtrA1 THR 480 HB 0.26 -0.00 0.06 -0.04 4.32 4.60 3mtrA1 THR 480 HG23 0.00 0.00 -0.19 -0.04 1.22 1.00 3mtrA1 ALA 481 H -0.05 0.69 0.36 -0.55 8.40 8.85 3mtrA1 ALA 481 HA -0.05 0.33 1.05 -0.75 4.34 4.92 3mtrA1 ALA 481 HB3 -0.04 -0.02 -0.11 -0.04 1.41 1.20 3mtrA1 VAL 482 H -0.02 0.52 0.33 -0.55 8.24 8.52 3mtrA1 VAL 482 HA -0.01 0.27 1.21 -0.75 4.13 4.84 3mtrA1 VAL 482 HB -0.00 -0.04 0.11 -0.04 2.12 2.15 3mtrA1 VAL 482 HG13 -0.01 0.00 -0.10 -0.04 0.97 0.82 3mtrA1 VAL 482 HG23 0.01 -0.01 -0.23 -0.04 0.95 0.68 3mtrA1 ASN 483 H -0.03 0.63 0.34 -0.55 8.53 8.93 3mtrA1 ASN 483 HA -0.05 0.21 0.49 -0.75 4.76 4.65 3mtrA1 ASN 483 HB2 -0.11 -0.00 0.04 -0.04 2.88 2.77 3mtrA1 ASN 483 HB3 -0.07 0.03 -0.19 -0.04 2.79 2.52 3mtrA1 ASN 483 HD21 -0.17 0.44 -0.10 -0.04 7.03 7.16 3mtrA1 ASN 483 HD22 -0.18 0.43 -0.27 -0.04 7.74 7.68 3mtrA1 ARG 484 H -0.09 0.21 0.12 -0.55 8.46 8.15 3mtrA1 ARG 484 HA -0.05 0.07 0.23 -0.75 4.34 3.84 3mtrA1 ARG 484 HB2 -0.09 -0.00 0.14 -0.04 1.90 1.91 3mtrA1 ARG 484 HB3 -0.10 0.02 0.11 -0.04 1.80 1.78 3mtrA1 ARG 484 HG2 -0.05 0.03 -0.07 -0.04 1.67 1.54 3mtrA1 ARG 484 HG3 -0.05 -0.01 0.06 -0.04 1.67 1.63 3mtrA1 ARG 484 HD2 -0.08 -0.01 0.03 -0.04 3.22 3.12 3mtrA1 ARG 484 HD3 -0.10 0.01 0.02 -0.04 3.22 3.11 3mtrA1 ILE 485 H -0.06 -0.01 -0.39 -0.55 8.25 7.25 3mtrA1 ILE 485 HA -0.02 0.14 0.51 -0.75 4.18 4.06 3mtrA1 ILE 485 HB -0.03 0.02 -0.31 -0.04 1.89 1.53 3mtrA1 ILE 485 HG12 -0.09 -0.05 -0.04 -0.04 1.49 1.27 3mtrA1 ILE 485 HG13 -0.04 0.00 -0.19 -0.04 1.21 0.95 3mtrA1 ILE 485 HG23 0.02 -0.02 -0.14 -0.04 0.93 0.76 3mtrA1 ILE 485 HD13 -0.02 0.02 -0.13 -0.04 0.88 0.70 3mtrA1 GLY 486 H -0.02 0.12 -0.01 -0.55 8.43 7.97 3mtrA1 GLY 486 HA2 -0.01 0.08 0.24 -0.51 4.01 3.81 3mtrA1 GLY 486 HA3 -0.00 0.07 0.61 -0.51 4.01 4.18 3mtrA1 GLN 487 H -0.01 0.24 0.26 -0.55 8.47 8.41 3mtrA1 GLN 487 HA -0.01 0.32 1.16 -0.75 4.36 5.07 3mtrA1 GLN 487 HB2 -0.02 0.09 0.11 -0.04 2.15 2.29 3mtrA1 GLN 487 HB3 -0.01 -0.03 -0.14 -0.04 2.02 1.80 3mtrA1 GLN 487 HG2 -0.02 -0.06 0.01 -0.04 2.40 2.29 3mtrA1 GLN 487 HG3 -0.03 0.00 -0.19 -0.04 2.39 2.13 3mtrA1 GLN 487 HE21 -0.08 -0.02 -0.10 -0.04 6.97 6.74 3mtrA1 GLN 487 HE22 -0.06 -0.01 -0.14 -0.04 7.69 7.43 3mtrA1 GLU 488 H -0.02 0.56 0.42 -0.55 8.60 9.02 3mtrA1 GLU 488 HA -0.02 0.09 0.69 -0.75 4.29 4.29 3mtrA1 GLU 488 HB2 0.01 0.14 -0.10 -0.04 2.09 2.10 3mtrA1 GLU 488 HB3 0.00 -0.06 -0.06 -0.04 1.99 1.83 3mtrA1 GLU 488 HG2 0.00 -0.00 0.05 -0.04 2.34 2.35 3mtrA1 GLU 488 HG3 -0.02 -0.01 -0.09 -0.04 2.34 2.18 3mtrA1 SER 489 H -0.05 0.27 0.23 -0.55 8.46 8.37 3mtrA1 SER 489 HA -0.08 0.33 1.11 -0.75 4.49 5.10 3mtrA1 SER 489 HB2 -0.07 -0.04 0.02 -0.04 3.95 3.81 3mtrA1 SER 489 HB3 -0.08 0.02 -0.07 -0.04 3.93 3.76 3mtrA1 LEU 490 H -0.12 0.71 0.36 -0.55 8.37 8.77 3mtrA1 LEU 490 HA -0.19 0.11 0.81 -0.75 4.35 4.33 3mtrA1 LEU 490 HB2 -0.13 -0.02 -0.15 -0.04 1.64 1.30 3mtrA1 LEU 490 HB3 -0.23 -0.04 0.05 -0.04 1.64 1.38 3mtrA1 LEU 490 HG -0.78 0.13 -0.18 -0.04 1.64 0.77 3mtrA1 LEU 490 HD13 -0.15 -0.01 0.02 -0.04 0.93 0.75 3mtrA1 LEU 490 HD23 0.03 -0.02 -0.29 -0.04 0.89 0.57 3mtrA1 GLU 491 H -0.24 0.17 0.16 -0.55 8.60 8.14 3mtrA1 GLU 491 HA -0.05 0.23 0.98 -0.75 4.29 4.70 3mtrA1 PHE 492 H 0.27 0.72 0.45 -0.55 8.34 9.23 3mtrA1 PHE 492 HA 0.09 0.35 0.98 -0.75 4.62 5.28 3mtrA1 PHE 492 HB2 0.23 -0.10 -0.01 -0.04 3.15 3.24 3mtrA1 PHE 492 HB3 0.13 0.01 -0.08 -0.04 3.06 3.07 3mtrA1 PHE 492 HD2 0.22 0.13 -0.16 -0.04 7.28 7.44 3mtrA1 PHE 492 HE2 -0.02 -0.08 -0.12 -0.04 7.38 7.12 3mtrA1 PHE 492 HZ 0.04 -0.04 -0.10 -0.04 7.32 7.19 3mtrA1 ILE 493 H 0.18 0.63 0.37 -0.55 8.25 8.88 3mtrA1 ILE 493 HA 0.16 0.20 0.97 -0.75 4.18 4.76 3mtrA1 ILE 493 HB 0.02 -0.08 0.09 -0.04 1.89 1.87 3mtrA1 ILE 493 HG12 0.06 0.14 -0.02 -0.04 1.49 1.64 3mtrA1 ILE 493 HG13 0.04 -0.04 -0.06 -0.04 1.21 1.11 3mtrA1 ILE 493 HG23 0.05 -0.00 -0.17 -0.04 0.93 0.77 3mtrA1 ILE 493 HD13 0.05 0.01 -0.24 -0.04 0.88 0.66 3mtrA1 LEU 494 H 0.24 0.78 0.29 -0.55 8.37 9.13 3mtrA1 LEU 494 HA 0.03 0.22 0.97 -0.75 4.35 4.82 3mtrA1 LEU 494 HB2 -0.03 -0.01 0.06 -0.04 1.64 1.62 3mtrA1 LEU 494 HB3 0.23 -0.05 0.24 -0.04 1.64 2.01 3mtrA1 LEU 494 HG 0.23 -0.00 -0.24 -0.04 1.64 1.59 3mtrA1 LEU 494 HD13 -0.08 0.04 -0.12 -0.04 0.93 0.73 3mtrA1 LEU 494 HD23 -0.29 0.03 -0.14 -0.04 0.89 0.45 3mtrA1 VAL 495 H -0.09 0.81 0.37 -0.55 8.24 8.78 3mtrA1 VAL 495 HA -0.01 0.10 0.79 -0.75 4.13 4.26 3mtrA1 VAL 495 HB -0.82 -0.02 -0.05 -0.04 2.12 1.19 3mtrA1 VAL 495 HG13 0.02 0.03 -0.15 -0.04 0.97 0.83 3mtrA1 VAL 495 HG23 -0.26 0.02 -0.17 -0.04 0.95 0.49 3mtrA1 GLN 496 H -0.30 0.12 0.15 -0.55 8.47 7.90 3mtrA1 GLN 496 HA -0.51 0.23 0.81 -0.75 4.36 4.13 3mtrA1 GLN 496 HB2 -1.56 -0.05 0.11 -0.04 2.15 0.61 3mtrA1 GLN 496 HB3 -0.40 -0.03 0.15 -0.04 2.02 1.70 3mtrA1 GLN 496 HG2 -0.18 0.27 -0.05 -0.04 2.40 2.39 3mtrA1 GLN 496 HG3 -0.50 -0.04 0.10 -0.04 2.39 1.90 3mtrA1 GLN 496 HE21 0.04 -0.05 -0.01 -0.04 6.97 6.91 3mtrA1 GLN 496 HE22 0.05 0.02 0.02 -0.04 7.69 7.74 3mtrA1 ALA 497 H 0.16 0.59 0.29 -0.55 8.40 8.90 3mtrA1 ALA 497 HA 0.21 0.11 0.47 -0.75 4.34 4.37 3mtrA1 ALA 497 HB3 0.24 -0.02 -0.12 -0.04 1.41 1.47 3mtrA1 ASP 498 H 0.05 0.36 0.31 -0.55 8.40 8.57 3mtrA1 ASP 498 HA -0.00 0.13 0.84 -0.75 4.63 4.85 3mtrA1 ASP 498 HB2 0.01 -0.10 0.13 -0.04 2.71 2.71 3mtrA1 ASP 498 HB3 -0.01 0.16 0.08 -0.04 2.70 2.88 3mtrA1 THR 499 H -0.03 0.08 0.04 -0.55 8.28 7.82 3mtrA1 THR 499 HA -0.09 0.04 0.57 -0.75 4.39 4.16 3mtrA1 THR 499 HB -0.06 0.08 -0.33 -0.04 4.32 3.97 3mtrA1 THR 499 HG23 -0.08 -0.02 -0.26 -0.04 1.22 0.83 3mtrA1 PRO 500 HA -0.03 0.08 0.13 -0.51 4.44 4.11 3mtrA1 PRO 500 HB2 -0.04 0.10 0.03 -0.04 2.28 2.33 3mtrA1 PRO 500 HB3 -0.04 -0.01 0.15 -0.04 2.02 2.08 3mtrA1 PRO 500 HG2 -0.10 -0.07 -0.26 -0.04 2.03 1.55 3mtrA1 PRO 500 HG3 -0.09 0.10 0.01 -0.04 2.03 2.01 3mtrA1 PRO 500 HD2 -0.07 0.10 0.25 -0.04 3.68 3.91 3mtrA1 PRO 500 HD3 -0.10 0.01 0.25 -0.04 3.65 3.78 3mtrA1 SER 501 H -0.00 0.34 0.21 -0.55 8.46 8.46 3mtrA1 SER 501 HA -0.01 0.08 0.65 -0.75 4.49 4.46 3mtrA1 SER 501 HB2 0.01 -0.03 0.20 -0.04 3.95 4.09 3mtrA1 SER 501 HB3 0.00 0.02 0.14 -0.04 3.93 4.05 3mtrA1 SER 502 H 0.01 0.04 0.13 -0.55 8.46 8.09 3mtrA1 SER 502 HA 0.00 0.29 0.35 -0.75 4.49 4.38 3mtrA1 SER 502 HB2 0.00 0.15 -0.05 -0.04 3.95 4.01 3mtrA1 SER 502 HB3 -0.01 -0.02 -0.24 -0.04 3.93 3.62 3mtrA1 PRO 503 HA 0.14 0.17 0.43 -0.51 4.44 4.66 3mtrA1 PRO 503 HB2 0.00 -0.04 -0.21 -0.04 2.28 2.00 3mtrA1 PRO 503 HB3 0.16 0.06 -0.03 -0.04 2.02 2.17 3mtrA1 PRO 503 HG2 0.01 -0.06 -0.38 -0.04 2.03 1.56 3mtrA1 PRO 503 HG3 0.21 0.00 -0.12 -0.04 2.03 2.09 3mtrA1 PRO 503 HD2 -0.00 0.22 0.20 -0.04 3.68 4.06 3mtrA1 PRO 503 HD3 0.02 0.16 0.23 -0.04 3.65 4.02 3mtrA1 SER 504 H 0.12 0.50 0.18 -0.55 8.46 8.72 3mtrA1 SER 504 HA 0.04 0.13 0.84 -0.75 4.49 4.75 3mtrA1 SER 504 HB2 0.04 0.04 -0.06 -0.04 3.95 3.93 3mtrA1 SER 504 HB3 0.04 -0.08 0.09 -0.04 3.93 3.94 3mtrA1 ILE 505 H 0.04 0.17 0.07 -0.55 8.25 7.98 3mtrA1 ILE 505 HA 0.07 0.13 0.87 -0.75 4.18 4.49 3mtrA1 ILE 505 HB 0.04 0.01 0.06 -0.04 1.89 1.97 3mtrA1 ILE 505 HG12 0.01 0.01 -0.19 -0.04 1.49 1.28 3mtrA1 ILE 505 HG13 0.02 -0.05 -0.15 -0.04 1.21 0.98 3mtrA1 ILE 505 HG23 0.03 0.01 -0.29 -0.04 0.93 0.65 3mtrA1 ILE 505 HD13 0.04 -0.00 -0.13 -0.04 0.88 0.74 3mtrA1 ASP 506 H 0.03 0.62 0.38 -0.55 8.40 8.88 3mtrA1 ASP 506 HA 0.00 0.06 0.58 -0.75 4.63 4.51 3mtrA1 ASP 506 HB2 -0.03 0.07 0.03 -0.04 2.71 2.74 3mtrA1 ASP 506 HB3 -0.03 -0.04 -0.06 -0.04 2.70 2.53 3mtrA1 GLN 507 H -0.02 0.44 0.27 -0.55 8.47 8.62 3mtrA1 GLN 507 HA -0.01 0.15 0.78 -0.75 4.36 4.54 3mtrA1 GLN 507 HB2 -0.04 -0.05 -0.03 -0.04 2.15 2.00 3mtrA1 GLN 507 HB3 -0.04 0.02 -0.13 -0.04 2.02 1.83 3mtrA1 GLN 507 HG2 -0.01 0.06 0.02 -0.04 2.40 2.42 3mtrA1 GLN 507 HG3 -0.02 0.00 -0.34 -0.04 2.39 1.99 3mtrA1 GLN 507 HE21 -0.02 -0.02 -0.03 -0.04 6.97 6.85 3mtrA1 GLN 507 HE22 -0.02 0.02 -0.04 -0.04 7.69 7.62 3mtrA1 VAL 508 H -0.03 0.24 0.13 -0.55 8.24 8.04 3mtrA1 VAL 508 HA -0.16 0.30 1.04 -0.75 4.13 4.55 3mtrA1 VAL 508 HB -0.12 0.00 0.01 -0.04 2.12 1.98 3mtrA1 VAL 508 HG13 -0.94 -0.01 -0.36 -0.04 0.97 -0.38 3mtrA1 VAL 508 HG23 -0.04 -0.00 -0.23 -0.04 0.95 0.63 3mtrA1 GLU 509 H -0.16 0.67 0.21 -0.55 8.60 8.77 3mtrA1 GLU 509 HA -0.08 0.25 1.00 -0.75 4.29 4.70 3mtrA1 GLU 509 HB2 -0.07 -0.02 0.16 -0.04 2.09 2.12 3mtrA1 GLU 509 HB3 -0.06 0.03 0.01 -0.04 1.99 1.93 3mtrA1 GLU 509 HG2 -0.06 -0.04 -0.18 -0.04 2.34 2.03 3mtrA1 GLU 509 HG3 -0.05 -0.01 -0.02 -0.04 2.34 2.21 3mtrA1 PRO 510 HA -0.12 0.09 0.71 -0.51 4.44 4.61 3mtrA1 PRO 510 HB2 0.09 -0.14 0.04 -0.04 2.28 2.23 3mtrA1 PRO 510 HB3 0.16 -0.01 -0.10 -0.04 2.02 2.03 3mtrA1 PRO 510 HG2 0.08 0.08 0.15 -0.04 2.03 2.29 3mtrA1 PRO 510 HG3 0.18 0.01 -0.00 -0.04 2.03 2.17 3mtrA1 PRO 510 HD2 -0.03 0.08 0.25 -0.04 3.68 3.94 3mtrA1 PRO 510 HD3 -0.05 0.34 0.17 -0.04 3.65 4.08 3mtrA1 TYR 511 H 0.06 0.93 0.20 -0.55 8.29 8.92 3mtrA1 TYR 511 HA -0.03 0.09 0.78 -0.75 4.56 4.65 3mtrA1 TYR 511 HB2 -0.07 0.02 -0.28 -0.04 3.06 2.70 3mtrA1 TYR 511 HB3 -0.07 -0.03 0.03 -0.04 2.98 2.87 3mtrA1 TYR 511 HD2 -0.04 0.02 -0.20 -0.04 7.15 6.89 3mtrA1 TYR 511 HE2 -0.02 -0.01 -0.05 -0.04 6.85 6.73 3mtrA1 SER 512 H 0.11 0.11 0.05 -0.55 8.46 8.18 3mtrA1 SER 512 HA 0.08 -0.04 0.35 -0.75 4.49 4.12 3mtrA1 SER 512 HB2 0.16 -0.02 -0.01 -0.04 3.95 4.05 3mtrA1 SER 512 HB3 0.07 0.04 0.03 -0.04 3.93 4.03 3mtrA1 SER 513 H 0.05 0.09 -0.09 -0.55 8.46 7.96 3mtrA1 SER 513 HA 0.00 0.27 0.30 -0.75 4.49 4.30 3mtrA1 SER 513 HB2 0.01 0.05 0.10 -0.04 3.95 4.07 3mtrA1 SER 513 HB3 0.01 0.20 -0.27 -0.04 3.93 3.84 3mtrA1 THR 514 H -0.01 0.26 -0.61 -0.55 8.28 7.37 3mtrA1 THR 514 HA -0.18 0.19 0.76 -0.75 4.39 4.41 3mtrA1 THR 514 HB -0.14 0.05 0.10 -0.04 4.32 4.28 3mtrA1 THR 514 HG23 -0.11 -0.02 -0.16 -0.04 1.22 0.89 3mtrA1 ALA 515 H -0.24 0.59 0.24 -0.55 8.40 8.44 3mtrA1 ALA 515 HA -0.18 0.16 0.73 -0.75 4.34 4.30 3mtrA1 ALA 515 HB3 -0.55 -0.00 -0.24 -0.04 1.41 0.58 3mtrA1 GLN 516 H -0.15 0.73 0.23 -0.55 8.47 8.74 3mtrA1 GLN 516 HA -0.14 0.15 0.82 -0.75 4.36 4.43 3mtrA1 GLN 516 HB2 -0.06 -0.01 0.03 -0.04 2.15 2.07 3mtrA1 GLN 516 HB3 -0.07 0.04 0.21 -0.04 2.02 2.15 3mtrA1 GLN 516 HG2 -0.08 -0.04 -0.28 -0.04 2.40 1.96 3mtrA1 GLN 516 HG3 -0.07 0.03 -0.16 -0.04 2.39 2.14 3mtrA1 GLN 516 HE21 -0.01 -0.00 -0.06 -0.04 6.97 6.85 3mtrA1 GLN 516 HE22 -0.03 -0.01 -0.08 -0.04 7.69 7.52 3mtrA1 VAL 517 H -0.17 0.75 0.31 -0.55 8.24 8.59 3mtrA1 VAL 517 HA -0.13 0.13 0.85 -0.75 4.13 4.23 3mtrA1 VAL 517 HB -0.15 -0.06 0.18 -0.04 2.12 2.04 3mtrA1 VAL 517 HG13 -0.05 0.00 -0.26 -0.04 0.97 0.62 3mtrA1 VAL 517 HG23 -0.20 0.01 -0.16 -0.04 0.95 0.56 3mtrA1 GLN 518 H -0.06 0.66 0.36 -0.55 8.47 8.88 3mtrA1 GLN 518 HA -0.05 0.37 0.92 -0.75 4.36 4.84 3mtrA1 GLN 518 HB2 -0.05 -0.12 0.30 -0.04 2.15 2.24 3mtrA1 GLN 518 HB3 -0.08 0.05 0.08 -0.04 2.02 2.03 3mtrA1 GLN 518 HG2 -0.07 0.09 -0.02 -0.04 2.40 2.36 3mtrA1 GLN 518 HG3 -0.07 -0.05 -0.09 -0.04 2.39 2.15 3mtrA1 GLN 518 HE21 -0.05 -0.02 -0.07 -0.04 6.97 6.79 3mtrA1 GLN 518 HE22 -0.06 -0.01 -0.08 -0.04 7.69 7.50 3mtrA1 PHE 519 H -0.28 0.73 0.32 -0.55 8.34 8.55 3mtrA1 PHE 519 HA -0.08 0.06 1.13 -0.75 4.62 4.98 3mtrA1 PHE 519 HB2 -0.11 0.08 -0.08 -0.04 3.15 3.00 3mtrA1 PHE 519 HB3 -0.15 -0.06 -0.37 -0.04 3.06 2.43 3mtrA1 PHE 519 HD2 -0.21 0.16 -0.39 -0.04 7.28 6.80 3mtrA1 PHE 519 HE2 -0.42 -0.01 -0.39 -0.04 7.38 6.52 3mtrA1 PHE 519 HZ -0.65 -0.08 -0.38 -0.04 7.32 6.17 3mtrA1 ASP 520 H 0.09 0.61 0.32 -0.55 8.40 8.86 3mtrA1 ASP 520 HA -0.19 0.13 0.86 -0.75 4.63 4.69 3mtrA1 ASP 520 HB2 0.02 -0.06 0.15 -0.04 2.71 2.77 3mtrA1 ASP 520 HB3 -0.01 0.09 0.02 -0.04 2.70 2.76 3mtrA1 GLU 521 H -0.05 0.11 0.09 -0.55 8.60 8.21 3mtrA1 GLU 521 HA 0.35 0.04 0.28 -0.75 4.29 4.21 3mtrA1 GLU 521 HB2 0.06 -0.01 0.03 -0.04 2.09 2.13 3mtrA1 GLU 521 HB3 0.16 0.07 0.01 -0.04 1.99 2.19 3mtrA1 GLU 521 HG2 0.27 -0.02 0.00 -0.04 2.34 2.55 3mtrA1 GLU 521 HG3 -0.03 0.00 0.06 -0.04 2.34 2.33 3mtrA1 PRO 522 HA 0.07 0.22 0.28 -0.51 4.44 4.50 3mtrA1 PRO 522 HB2 0.05 -0.07 -0.21 -0.04 2.28 2.01 3mtrA1 PRO 522 HB3 0.04 0.07 -0.15 -0.04 2.02 1.94 3mtrA1 PRO 522 HG2 0.06 -0.04 0.01 -0.04 2.03 2.01 3mtrA1 PRO 522 HG3 0.11 0.16 -0.11 -0.04 2.03 2.15 3mtrA1 PRO 522 HD2 0.27 0.03 0.12 -0.04 3.68 4.06 3mtrA1 PRO 522 HD3 0.41 0.11 0.09 -0.04 3.65 4.22 3mtrA1 GLU 523 H 0.03 0.18 0.09 -0.55 8.60 8.36 3mtrA1 GLU 523 HA 0.02 0.13 0.50 -0.75 4.29 4.18 3mtrA1 GLU 523 HB2 0.02 0.06 0.10 -0.04 2.09 2.23 3mtrA1 GLU 523 HB3 0.02 -0.04 0.12 -0.04 1.99 2.04 3mtrA1 GLU 523 HG2 0.01 -0.03 -0.20 -0.04 2.34 2.08 3mtrA1 GLU 523 HG3 0.01 0.01 0.05 -0.04 2.34 2.37 3mtrA1 ALA 524 H 0.02 0.09 -0.18 -0.55 8.40 7.77 3mtrA1 ALA 524 HA -0.00 0.21 0.90 -0.75 4.34 4.70 3mtrA1 ALA 524 HB3 -0.00 -0.00 -0.02 -0.04 1.41 1.35 3mtrA1 THR 525 H -0.03 0.20 0.08 -0.55 8.28 7.98 3mtrA1 THR 525 HA -0.02 0.14 0.50 -0.75 4.39 4.25 3mtrA1 THR 525 HB -0.03 0.20 0.08 -0.04 4.32 4.53 3mtrA1 THR 525 HG23 -0.01 0.02 -0.02 -0.04 1.22 1.18 3mtrA1 GLY 526 H -0.04 -0.01 -0.26 -0.55 8.43 7.58 3mtrA1 GLY 526 HA2 -0.02 -0.01 0.21 -0.51 4.01 3.69 3mtrA1 GLY 526 HA3 -0.03 0.52 0.51 -0.51 4.01 4.51 3mtrA1 GLY 527 H -0.11 0.04 -0.29 -0.55 8.43 7.53 3mtrA1 GLY 527 HA2 -0.51 -0.01 0.20 -0.51 4.01 3.18 3mtrA1 GLY 527 HA3 -0.40 0.20 0.61 -0.51 4.01 3.91 3mtrA1 VAL 528 H -0.03 0.28 -0.23 -0.55 8.24 7.71 3mtrA1 VAL 528 HA 0.07 0.20 0.71 -0.75 4.13 4.36 3mtrA1 VAL 528 HB 0.25 0.04 0.07 -0.04 2.12 2.43 3mtrA1 VAL 528 HG13 0.40 0.00 -0.26 -0.04 0.97 1.07 3mtrA1 VAL 528 HG23 0.01 -0.00 -0.14 -0.04 0.95 0.77 3mtrA1 PRO 529 HA -0.00 -0.02 0.35 -0.51 4.44 4.27 3mtrA1 PRO 529 HB2 0.02 0.03 -0.06 -0.04 2.28 2.23 3mtrA1 PRO 529 HB3 0.02 0.05 0.07 -0.04 2.02 2.12 3mtrA1 PRO 529 HG2 0.05 0.05 0.08 -0.04 2.03 2.17 3mtrA1 PRO 529 HG3 0.04 0.05 0.08 -0.04 2.03 2.15 3mtrA1 PRO 529 HD2 0.11 0.09 0.18 -0.04 3.68 4.02 3mtrA1 PRO 529 HD3 0.07 0.17 0.22 -0.04 3.65 4.07 3mtrA1 ILE 530 H -0.02 0.07 0.19 -0.55 8.25 7.94 3mtrA1 ILE 530 HA -0.10 0.16 0.74 -0.75 4.18 4.22 3mtrA1 ILE 530 HB -0.03 -0.04 0.13 -0.04 1.89 1.91 3mtrA1 ILE 530 HG12 -0.02 -0.07 0.11 -0.04 1.49 1.47 3mtrA1 ILE 530 HG13 -0.04 0.02 0.03 -0.04 1.21 1.19 3mtrA1 ILE 530 HG23 -0.40 -0.01 -0.06 -0.04 0.93 0.42 3mtrA1 ILE 530 HD13 -0.09 0.02 -0.01 -0.04 0.88 0.75 3mtrA1 LEU 531 H -0.10 0.76 0.52 -0.55 8.37 9.00 3mtrA1 LEU 531 HA -0.01 0.12 0.81 -0.75 4.35 4.52 3mtrA1 LEU 531 HB2 -0.05 0.03 0.04 -0.04 1.64 1.61 3mtrA1 LEU 531 HB3 -0.02 -0.05 0.00 -0.04 1.64 1.53 3mtrA1 LEU 531 HG -0.08 0.13 0.02 -0.04 1.64 1.67 3mtrA1 LEU 531 HD13 -0.10 -0.00 -0.25 -0.04 0.93 0.54 3mtrA1 LEU 531 HD23 0.01 -0.00 -0.13 -0.04 0.89 0.72 3mtrA1 LYS 532 H -0.07 0.34 0.39 -0.55 8.42 8.52 3mtrA1 LYS 532 HA 0.11 0.11 0.92 -0.75 4.32 4.71 3mtrA1 LYS 532 HB2 0.29 -0.06 -0.05 -0.04 1.87 2.01 3mtrA1 LYS 532 HB3 0.44 0.10 0.09 -0.04 1.79 2.37 3mtrA1 LYS 532 HG2 0.11 0.05 -0.05 -0.04 1.46 1.53 3mtrA1 LYS 532 HG3 0.03 -0.05 -0.32 -0.04 1.46 1.08 3mtrA1 LYS 532 HD2 0.31 0.01 -0.09 -0.04 1.69 1.87 3mtrA1 LYS 532 HD3 0.11 -0.03 -0.15 -0.04 1.68 1.57 3mtrA1 LYS 532 HE2 -0.10 0.00 -0.10 -0.04 2.99 2.75 3mtrA1 LYS 532 HE3 -0.33 0.01 -0.10 -0.04 2.99 2.53 3mtrA1 TYR 533 H 0.33 0.61 0.36 -0.55 8.29 9.04 3mtrA1 TYR 533 HA -0.03 0.25 1.09 -0.75 4.56 5.11 3mtrA1 TYR 533 HB2 -0.02 -0.05 0.04 -0.04 3.06 2.99 3mtrA1 TYR 533 HB3 -0.22 0.06 -0.02 -0.04 2.98 2.76 3mtrA1 TYR 533 HD2 -0.10 0.04 -0.20 -0.04 7.15 6.84 3mtrA1 TYR 533 HE2 0.07 0.04 -0.08 -0.04 6.85 6.84 3mtrA1 LYS 534 H -0.18 0.68 0.33 -0.55 8.42 8.70 3mtrA1 LYS 534 HA -0.62 0.22 0.99 -0.75 4.32 4.15 3mtrA1 LYS 534 HB2 -2.07 -0.05 -0.05 -0.04 1.87 -0.34 3mtrA1 LYS 534 HB3 -0.62 -0.04 0.08 -0.04 1.79 1.16 3mtrA1 LYS 534 HG2 -0.56 0.08 -0.31 -0.04 1.46 0.63 3mtrA1 LYS 534 HG3 -1.53 -0.02 -0.08 -0.04 1.46 -0.21 3mtrA1 LYS 534 HD2 -0.68 -0.03 -0.10 -0.04 1.69 0.84 3mtrA1 LYS 534 HD3 -0.41 -0.01 -0.13 -0.04 1.68 1.08 3mtrA1 LYS 534 HE2 -0.26 0.02 -0.16 -0.04 2.99 2.55 3mtrA1 LYS 534 HE3 -0.26 -0.02 -0.11 -0.04 2.99 2.56 3mtrA1 ALA 535 H 0.06 0.63 0.35 -0.55 8.40 8.89 3mtrA1 ALA 535 HA -0.00 0.30 1.10 -0.75 4.34 4.98 3mtrA1 ALA 535 HB3 0.25 -0.02 0.01 -0.04 1.41 1.61 3mtrA1 GLU 536 H 0.11 0.60 0.36 -0.55 8.60 9.13 3mtrA1 GLU 536 HA 0.01 0.38 1.08 -0.75 4.29 5.01 3mtrA1 GLU 536 HB2 -0.38 -0.07 0.02 -0.04 2.09 1.61 3mtrA1 GLU 536 HB3 -0.05 0.02 0.00 -0.04 1.99 1.92 3mtrA1 GLU 536 HG2 -0.19 0.06 -0.11 -0.04 2.34 2.06 3mtrA1 GLU 536 HG3 -0.26 -0.07 -0.41 -0.04 2.34 1.56 3mtrA1 TRP 537 H -0.10 0.57 0.35 -0.55 7.97 8.24 3mtrA1 TRP 537 HA 0.56 0.32 0.97 -0.75 4.62 5.71 3mtrA1 TRP 537 HB2 0.27 0.01 0.06 -0.04 3.23 3.52 3mtrA1 TRP 537 HB3 0.24 -0.03 -0.12 -0.04 3.23 3.28 3mtrA1 TRP 537 HD1 0.07 -0.04 -0.26 -0.04 7.22 6.95 3mtrA1 TRP 537 HE1 -0.17 0.11 -0.12 -0.04 10.20 9.97 3mtrA1 TRP 537 HE3 0.13 -0.08 -0.51 -0.04 7.59 7.09 3mtrA1 TRP 537 HZ2 -0.00 0.10 -0.05 -0.04 7.44 7.44 3mtrA1 TRP 537 HZ3 0.09 0.01 -0.24 -0.04 7.13 6.95 3mtrA1 TRP 537 HH2 0.05 0.05 -0.23 -0.04 7.19 7.02 3mtrA1 ARG 538 H 0.41 0.51 0.31 -0.55 8.46 9.15 3mtrA1 ARG 538 HA 0.20 0.03 0.50 -0.75 4.34 4.32 3mtrA1 ARG 538 HB2 -0.38 0.05 -0.04 -0.04 1.90 1.49 3mtrA1 ARG 538 HB3 -0.52 0.11 -0.07 -0.04 1.80 1.29 3mtrA1 ARG 538 HG2 -1.71 -0.07 -0.25 -0.04 1.67 -0.40 3mtrA1 ARG 538 HG3 -0.55 -0.08 -0.26 -0.04 1.67 0.74 3mtrA1 ARG 538 HD2 -0.74 0.09 -0.46 -0.04 3.22 2.07 3mtrA1 ARG 538 HD3 -2.13 0.03 -0.43 -0.04 3.22 0.65 3mtrA1 ALA 539 H 0.01 0.13 0.11 -0.55 8.40 8.11 3mtrA1 ALA 539 HA -0.66 0.11 0.56 -0.75 4.34 3.60 3mtrA1 ALA 539 HB3 -0.31 0.01 0.05 -0.04 1.41 1.11 3mtrA1 VAL 540 H -0.29 0.68 0.34 -0.55 8.24 8.42 3mtrA1 VAL 540 HA -0.15 -0.02 0.39 -0.75 4.13 3.59 3mtrA1 VAL 540 HB -0.15 0.04 0.10 -0.04 2.12 2.07 3mtrA1 VAL 540 HG13 -0.08 -0.01 -0.11 -0.04 0.97 0.73 3mtrA1 VAL 540 HG23 -0.08 -0.02 -0.16 -0.04 0.95 0.65 3mtrA1 GLY 541 H -0.14 0.14 0.23 -0.55 8.43 8.11 3mtrA1 GLY 541 HA2 -0.09 -0.03 0.31 -0.51 4.01 3.69 3mtrA1 GLY 541 HA3 -0.09 0.10 0.59 -0.51 4.01 4.09 3mtrA1 GLU 542 H -0.19 0.42 0.09 -0.55 8.60 8.38 3mtrA1 GLU 542 HA -0.12 0.09 0.62 -0.75 4.29 4.13 3mtrA1 GLU 543 H -0.15 0.04 0.13 -0.55 8.60 8.07 3mtrA1 GLU 543 HA -0.23 0.21 0.83 -0.75 4.29 4.36 3mtrA1 VAL 544 H -0.19 -0.06 0.11 -0.55 8.24 7.55 3mtrA1 VAL 544 HA -0.12 0.05 0.33 -0.75 4.13 3.63 3mtrA1 VAL 544 HB -0.22 -0.02 0.09 -0.04 2.12 1.92 3mtrA1 VAL 544 HG13 -0.22 0.03 -0.14 -0.04 0.97 0.61 3mtrA1 VAL 544 HG23 -0.10 -0.02 0.07 -0.04 0.95 0.86 3mtrA1 TRP 545 H 0.08 0.10 0.18 -0.55 7.97 7.79 3mtrA1 TRP 545 HA -0.17 0.23 0.81 -0.75 4.62 4.74 3mtrA1 TRP 545 HB2 -0.13 -0.07 0.09 -0.04 3.23 3.07 3mtrA1 TRP 545 HB3 -0.16 0.06 -0.02 -0.04 3.23 3.07 3mtrA1 TRP 545 HD1 -0.06 -0.05 0.03 -0.04 7.22 7.10 3mtrA1 TRP 545 HE1 -0.02 -0.02 -0.05 -0.04 10.20 10.07 3mtrA1 TRP 545 HE3 0.00 -0.01 -0.42 -0.04 7.59 7.12 3mtrA1 TRP 545 HZ2 0.01 -0.02 -0.10 -0.04 7.44 7.29 3mtrA1 TRP 545 HZ3 0.12 0.07 -0.35 -0.04 7.13 6.94 3mtrA1 TRP 545 HH2 0.05 -0.06 -0.19 -0.04 7.19 6.94 3mtrA1 HIS 546 H -0.25 0.72 0.42 -0.55 8.41 8.75 3mtrA1 HIS 546 HA -0.34 0.10 0.81 -0.75 4.63 4.44 3mtrA1 HIS 546 HB2 -1.93 -0.01 0.13 -0.04 3.26 1.42 3mtrA1 HIS 546 HB3 -1.08 0.02 0.08 -0.04 3.20 2.18 3mtrA1 HIS 546 HD2 -0.16 0.02 0.06 -0.04 6.97 6.85 3mtrA1 HIS 546 HE1 -0.00 -0.02 0.00 -0.04 7.75 7.69 3mtrA1 SER 547 H -0.30 0.23 0.23 -0.55 8.46 8.07 3mtrA1 SER 547 HA -0.30 0.32 0.98 -0.75 4.49 4.73 3mtrA1 SER 547 HB2 -0.22 0.02 0.07 -0.04 3.95 3.77 3mtrA1 SER 547 HB3 -0.16 0.02 -0.19 -0.04 3.93 3.56 3mtrA1 LYS 548 H 0.05 0.61 0.36 -0.55 8.42 8.88 3mtrA1 LYS 548 HA 0.09 0.08 0.65 -0.75 4.32 4.38 3mtrA1 LYS 548 HB2 0.47 0.05 -0.11 -0.04 1.87 2.24 3mtrA1 LYS 548 HB3 0.24 -0.05 0.00 -0.04 1.79 1.95 3mtrA1 LYS 548 HG2 -0.72 0.09 -0.09 -0.04 1.46 0.70 3mtrA1 LYS 548 HG3 -0.06 -0.04 0.18 -0.04 1.46 1.50 3mtrA1 LYS 548 HD2 0.10 -0.01 0.04 -0.04 1.69 1.78 3mtrA1 LYS 548 HD3 0.06 0.02 0.02 -0.04 1.68 1.74 3mtrA1 LYS 548 HE2 -0.14 0.00 0.03 -0.04 2.99 2.83 3mtrA1 LYS 548 HE3 -0.10 0.01 0.06 -0.04 2.99 2.93 3mtrA1 TRP 549 H 0.16 0.16 0.21 -0.55 7.97 7.95 3mtrA1 TRP 549 HA 0.02 0.29 1.12 -0.75 4.62 5.29 3mtrA1 TRP 549 HB2 -0.07 -0.03 0.12 -0.04 3.23 3.20 3mtrA1 TRP 549 HB3 -0.02 0.01 0.03 -0.04 3.23 3.20 3mtrA1 TRP 549 HD1 -0.03 -0.02 -0.06 -0.04 7.22 7.08 3mtrA1 TRP 549 HE1 -0.02 0.02 -0.09 -0.04 10.20 10.06 3mtrA1 TRP 549 HE3 -0.00 0.02 -0.16 -0.04 7.59 7.40 3mtrA1 TRP 549 HZ2 -0.04 0.02 -0.08 -0.04 7.44 7.30 3mtrA1 TRP 549 HZ3 -0.06 -0.04 -0.21 -0.04 7.13 6.77 3mtrA1 TRP 549 HH2 -0.05 -0.00 -0.11 -0.04 7.19 6.98 3mtrA1 TYR 550 H 0.40 0.67 0.42 -0.55 8.29 9.23 3mtrA1 TYR 550 HA 0.15 0.15 0.94 -0.75 4.56 5.04 3mtrA1 TYR 550 HB2 0.14 -0.06 0.04 -0.04 3.06 3.14 3mtrA1 TYR 550 HB3 0.10 0.03 0.03 -0.04 2.98 3.11 3mtrA1 TYR 550 HD2 0.03 0.04 -0.09 -0.04 7.15 7.09 3mtrA1 TYR 550 HE2 0.01 0.05 -0.03 -0.04 6.85 6.83 3mtrA1 ASP 551 H 0.20 0.14 0.19 -0.55 8.40 8.38 3mtrA1 ASP 551 HA 0.15 0.19 0.62 -0.75 4.63 4.84 3mtrA1 ASP 551 HB2 0.10 0.09 0.19 -0.04 2.71 3.04 3mtrA1 ASP 551 HB3 0.12 -0.07 0.18 -0.04 2.70 2.89 3mtrA1 ALA 552 H 0.13 0.55 0.29 -0.55 8.40 8.82 3mtrA1 ALA 552 HA 0.45 0.06 0.09 -0.75 4.34 4.19 3mtrA1 ALA 552 HB3 0.07 0.01 -0.32 -0.04 1.41 1.13 3mtrA1 LYS 553 H 0.11 0.09 -0.08 -0.55 8.42 7.99 3mtrA1 LYS 553 HA 0.10 0.14 0.51 -0.75 4.32 4.31 3mtrA1 LYS 553 HB2 0.06 0.06 0.10 -0.04 1.87 2.05 3mtrA1 LYS 553 HB3 0.07 -0.05 0.11 -0.04 1.79 1.87 3mtrA1 LYS 553 HG2 0.05 0.02 -0.30 -0.04 1.46 1.19 3mtrA1 LYS 553 HG3 0.05 0.03 0.01 -0.04 1.46 1.50 3mtrA1 LYS 553 HD2 0.03 0.03 -0.00 -0.04 1.69 1.71 3mtrA1 LYS 553 HD3 0.04 -0.02 0.01 -0.04 1.68 1.66 3mtrA1 LYS 553 HE2 0.03 0.02 -0.04 -0.04 2.99 2.96 3mtrA1 LYS 553 HE3 0.03 0.01 -0.02 -0.04 2.99 2.97 3mtrA1 GLU 554 H 0.10 0.07 -0.12 -0.55 8.60 8.10 3mtrA1 GLU 554 HA 0.05 0.08 0.37 -0.75 4.29 4.04 3mtrA1 GLU 554 HB2 0.07 -0.03 0.10 -0.04 2.09 2.19 3mtrA1 GLU 554 HB3 0.11 0.02 0.05 -0.04 1.99 2.14 3mtrA1 GLU 554 HG2 0.06 0.06 -0.19 -0.04 2.34 2.23 3mtrA1 GLU 554 HG3 0.04 0.01 0.04 -0.04 2.34 2.40 3mtrA1 ALA 555 H 0.16 0.33 -0.32 -0.55 8.40 8.02 3mtrA1 ALA 555 HA 0.07 0.23 0.43 -0.75 4.34 4.31 3mtrA1 ALA 555 HB3 0.14 -0.01 -0.02 -0.04 1.41 1.48 3mtrA1 SER 556 H 0.17 0.62 -0.09 -0.55 8.46 8.61 3mtrA1 SER 556 HA -0.07 0.01 0.25 -0.75 4.49 3.92 3mtrA1 SER 556 HB2 0.07 -0.05 0.07 -0.04 3.95 4.00 3mtrA1 SER 556 HB3 0.26 -0.03 0.10 -0.04 3.93 4.22 3mtrA1 MET 557 H 0.03 0.45 -0.25 -0.55 8.47 8.15 3mtrA1 MET 557 HA -0.02 0.05 0.40 -0.75 4.52 4.20 3mtrA1 MET 557 HB2 0.02 0.11 0.12 -0.04 2.15 2.35 3mtrA1 MET 557 HB3 -0.00 -0.04 0.06 -0.04 2.03 2.00 3mtrA1 MET 557 HG2 0.01 -0.02 0.04 -0.04 2.63 2.62 3mtrA1 MET 557 HG3 0.03 0.04 0.06 -0.04 2.56 2.64 3mtrA1 MET 557 HE3 0.01 -0.00 0.01 -0.04 2.10 2.07 3mtrA1 GLU 558 H -0.05 0.21 -0.36 -0.55 8.60 7.85 3mtrA1 GLU 558 HA -0.07 0.17 0.87 -0.75 4.29 4.51 3mtrA1 GLU 558 HB2 -0.04 0.08 0.05 -0.04 2.09 2.14 3mtrA1 GLU 558 HB3 -0.06 -0.05 0.04 -0.04 1.99 1.89 3mtrA1 GLU 558 HG2 -0.02 -0.02 -0.35 -0.04 2.34 1.90 3mtrA1 GLU 558 HG3 -0.02 -0.06 -0.05 -0.04 2.34 2.18 3mtrA1 GLY 559 H -0.19 0.18 0.04 -0.55 8.43 7.92 3mtrA1 GLY 559 HA2 -0.87 -0.02 0.33 -0.51 4.01 2.95 3mtrA1 GLY 559 HA3 -0.44 0.06 0.55 -0.51 4.01 3.67 3mtrA1 ILE 560 H -0.06 0.39 0.08 -0.55 8.25 8.11 3mtrA1 ILE 560 HA 0.03 0.37 0.93 -0.75 4.18 4.76 3mtrA1 ILE 560 HB -0.06 -0.05 -0.14 -0.04 1.89 1.60 3mtrA1 ILE 560 HG12 -0.07 -0.04 -0.23 -0.04 1.49 1.11 3mtrA1 ILE 560 HG13 -0.11 0.17 -0.67 -0.04 1.21 0.56 3mtrA1 ILE 560 HG23 -0.07 -0.05 -0.34 -0.04 0.93 0.43 3mtrA1 ILE 560 HD13 -0.06 -0.02 -0.13 -0.04 0.88 0.63 3mtrA1 VAL 561 H -0.09 0.59 0.28 -0.55 8.24 8.47 3mtrA1 VAL 561 HA -0.35 0.13 0.54 -0.75 4.13 3.69 3mtrA1 VAL 561 HB -1.64 0.02 -0.03 -0.04 2.12 0.42 3mtrA1 VAL 561 HG13 -0.61 -0.01 -0.16 -0.04 0.97 0.15 3mtrA1 VAL 561 HG23 -0.42 0.01 -0.12 -0.04 0.95 0.38 3mtrA1 THR 562 H -0.13 0.18 0.06 -0.55 8.28 7.84 3mtrA1 THR 562 HA -0.16 0.26 1.04 -0.75 4.39 4.77 3mtrA1 THR 562 HB -0.01 -0.03 0.07 -0.04 4.32 4.31 3mtrA1 THR 562 HG23 -0.11 0.02 -0.17 -0.04 1.22 0.92 3mtrA1 ILE 563 H -0.27 0.69 0.33 -0.55 8.25 8.45 3mtrA1 ILE 563 HA -0.49 0.09 0.64 -0.75 4.18 3.66 3mtrA1 ILE 563 HB -0.49 0.00 0.05 -0.04 1.89 1.41 3mtrA1 ILE 563 HG12 -0.28 0.02 -0.23 -0.04 1.49 0.96 3mtrA1 ILE 563 HG13 -0.29 0.00 -0.16 -0.04 1.21 0.72 3mtrA1 ILE 563 HG23 -1.71 0.00 -0.21 -0.04 0.93 -1.03 3mtrA1 ILE 563 HD13 -0.30 0.02 -0.21 -0.04 0.88 0.36 3mtrA1 VAL 564 H -0.57 0.20 0.13 -0.55 8.24 7.44 3mtrA1 VAL 564 HA -0.19 0.26 1.08 -0.75 4.13 4.53 3mtrA1 VAL 564 HB -0.03 -0.02 0.11 -0.04 2.12 2.13 3mtrA1 VAL 564 HG13 -0.06 0.01 -0.22 -0.04 0.97 0.65 3mtrA1 VAL 564 HG23 0.05 0.00 -0.06 -0.04 0.95 0.89 3mtrA1 GLY 565 H -0.04 0.26 0.26 -0.55 8.43 8.36 3mtrA1 GLY 565 HA2 0.02 0.02 0.35 -0.51 4.01 3.88 3mtrA1 GLY 565 HA3 0.07 0.02 0.35 -0.51 4.01 3.93 3mtrA1 LEU 566 H -0.07 0.44 -0.10 -0.55 8.37 8.10 3mtrA1 LEU 566 HA -0.00 0.12 0.53 -0.75 4.35 4.24 3mtrA1 LEU 566 HB2 -0.07 -0.20 -0.32 -0.04 1.64 1.01 3mtrA1 LEU 566 HB3 -0.23 0.06 -0.14 -0.04 1.64 1.29 3mtrA1 LEU 566 HG -0.32 0.06 -0.59 -0.04 1.64 0.75 3mtrA1 LEU 566 HD13 -0.18 -0.01 -0.44 -0.04 0.93 0.26 3mtrA1 LEU 566 HD23 -0.87 0.02 -0.33 -0.04 0.89 -0.34 3mtrA1 LYS 567 H 0.36 0.11 0.10 -0.55 8.42 8.43 3mtrA1 LYS 567 HA 0.09 0.16 0.70 -0.75 4.32 4.52 3mtrA1 LYS 567 HB2 0.16 -0.05 0.06 -0.04 1.87 1.99 3mtrA1 LYS 567 HB3 0.08 0.11 0.03 -0.04 1.79 1.97 3mtrA1 LYS 567 HG2 0.08 0.03 -0.05 -0.04 1.46 1.48 3mtrA1 LYS 567 HG3 0.15 -0.01 -0.01 -0.04 1.46 1.54 3mtrA1 LYS 567 HD2 0.05 -0.01 -0.01 -0.04 1.69 1.68 3mtrA1 LYS 567 HD3 0.04 0.01 -0.00 -0.04 1.68 1.69 3mtrA1 LYS 567 HE2 0.05 -0.00 -0.01 -0.04 2.99 2.98 3mtrA1 LYS 567 HE3 0.08 0.01 -0.01 -0.04 2.99 3.03 3mtrA1 PRO 568 HA 0.09 0.04 0.47 -0.51 4.44 4.52 3mtrA1 PRO 568 HB2 0.04 -0.02 0.10 -0.04 2.28 2.36 3mtrA1 PRO 568 HB3 0.05 0.04 0.11 -0.04 2.02 2.17 3mtrA1 PRO 568 HG2 0.04 0.02 0.01 -0.04 2.03 2.06 3mtrA1 PRO 568 HG3 0.04 0.03 0.06 -0.04 2.03 2.11 3mtrA1 PRO 568 HD2 0.05 0.07 0.19 -0.04 3.68 3.95 3mtrA1 PRO 568 HD3 0.05 0.16 0.18 -0.04 3.65 4.00 3mtrA1 GLU 569 H 0.06 0.57 -0.22 -0.55 8.60 8.47 3mtrA1 GLU 569 HA 0.03 0.17 0.17 -0.75 4.29 3.91 3mtrA1 THR 570 H 0.08 0.09 -0.19 -0.55 8.28 7.70 3mtrA1 THR 570 HA -0.08 0.18 0.97 -0.75 4.39 4.70 3mtrA1 THR 570 HB 0.10 0.02 -0.08 -0.04 4.32 4.32 3mtrA1 THR 570 HG23 -0.48 -0.01 -0.13 -0.04 1.22 0.56 3mtrA1 THR 571 H -0.18 0.19 0.19 -0.55 8.28 7.94 3mtrA1 THR 571 HA -0.16 0.27 0.99 -0.75 4.39 4.73 3mtrA1 THR 571 HB -0.14 -0.03 0.16 -0.04 4.32 4.27 3mtrA1 THR 571 HG23 -0.09 0.01 -0.08 -0.04 1.22 1.02 3mtrA1 TYR 572 H -0.42 0.68 0.43 -0.55 8.29 8.43 3mtrA1 TYR 572 HA -0.16 0.13 0.90 -0.75 4.56 4.67 3mtrA1 TYR 572 HB2 -1.49 -0.01 -0.06 -0.04 3.06 1.46 3mtrA1 TYR 572 HB3 -0.15 0.06 -0.13 -0.04 2.98 2.71 3mtrA1 TYR 572 HD2 -0.05 0.02 -0.28 -0.04 7.15 6.79 3mtrA1 TYR 572 HE2 0.10 0.09 -0.09 -0.04 6.85 6.91 3mtrA1 ALA 573 H 0.11 0.59 0.31 -0.55 8.40 8.86 3mtrA1 ALA 573 HA 0.17 0.31 0.69 -0.75 4.34 4.75 3mtrA1 ALA 573 HB3 0.17 -0.01 -0.04 -0.04 1.41 1.49 3mtrA1 VAL 574 H 0.32 0.54 0.30 -0.55 8.24 8.85 3mtrA1 VAL 574 HA 0.53 0.31 1.09 -0.75 4.13 5.31 3mtrA1 VAL 574 HB 0.50 -0.06 -0.14 -0.04 2.12 2.38 3mtrA1 VAL 574 HG13 0.26 0.03 -0.08 -0.04 0.97 1.13 3mtrA1 VAL 574 HG23 0.18 0.00 -0.13 -0.04 0.95 0.97 3mtrA1 ARG 575 H 0.17 0.66 0.41 -0.55 8.46 9.14 3mtrA1 ARG 575 HA 0.02 0.20 0.72 -0.75 4.34 4.53 3mtrA1 ARG 575 HB2 -0.12 0.15 -0.07 -0.04 1.90 1.82 3mtrA1 ARG 575 HB3 -0.05 -0.05 -0.32 -0.04 1.80 1.34 3mtrA1 ARG 575 HG2 -0.42 0.02 -0.04 -0.04 1.67 1.18 3mtrA1 ARG 575 HG3 -0.37 -0.03 -0.22 -0.04 1.67 1.01 3mtrA1 ARG 575 HD2 -0.37 0.16 -0.13 -0.04 3.22 2.84 3mtrA1 ARG 575 HD3 -0.75 -0.06 -0.17 -0.04 3.22 2.21 3mtrA1 LEU 576 H -0.07 0.24 0.21 -0.55 8.37 8.20 3mtrA1 LEU 576 HA -0.11 0.31 1.12 -0.75 4.35 4.91 3mtrA1 LEU 576 HB2 -0.10 -0.03 -0.06 -0.04 1.64 1.41 3mtrA1 LEU 576 HB3 -0.18 0.03 -0.13 -0.04 1.64 1.32 3mtrA1 LEU 576 HG -0.12 -0.03 -0.37 -0.04 1.64 1.08 3mtrA1 LEU 576 HD13 -0.44 0.00 -0.26 -0.04 0.93 0.19 3mtrA1 LEU 576 HD23 -0.26 0.02 -0.09 -0.04 0.89 0.52 3mtrA1 ALA 577 H -0.12 0.64 0.42 -0.55 8.40 8.78 3mtrA1 ALA 577 HA -0.06 0.27 0.82 -0.75 4.34 4.61 3mtrA1 ALA 577 HB3 -0.14 0.01 -0.07 -0.04 1.41 1.16 3mtrA1 ALA 578 H -0.06 0.31 0.18 -0.55 8.40 8.28 3mtrA1 ALA 578 HA -0.36 0.18 1.10 -0.75 4.34 4.50 3mtrA1 ALA 578 HB3 -0.18 0.02 0.09 -0.04 1.41 1.30 3mtrA1 LEU 579 H -0.18 0.72 0.41 -0.55 8.37 8.78 3mtrA1 LEU 579 HA -0.03 0.20 0.89 -0.75 4.35 4.66 3mtrA1 LEU 579 HB2 0.35 -0.01 -0.08 -0.04 1.64 1.86 3mtrA1 LEU 579 HB3 0.09 -0.18 0.18 -0.04 1.64 1.69 3mtrA1 LEU 579 HG -0.08 0.18 -0.28 -0.04 1.64 1.43 3mtrA1 LEU 579 HD13 0.04 0.00 -0.26 -0.04 0.93 0.67 3mtrA1 LEU 579 HD23 -0.10 -0.02 -0.13 -0.04 0.89 0.59 3mtrA1 ASN 580 H -0.14 0.52 0.31 -0.55 8.53 8.68 3mtrA1 ASN 580 HA -0.14 0.17 0.75 -0.75 4.76 4.78 3mtrA1 ASN 580 HB2 -0.14 0.06 0.05 -0.04 2.88 2.81 3mtrA1 ASN 580 HB3 -0.12 0.03 0.04 -0.04 2.79 2.70 3mtrA1 ASN 580 HD21 -0.08 0.49 0.19 -0.04 7.03 7.59 3mtrA1 ASN 580 HD22 -0.08 0.33 0.10 -0.04 7.74 8.05 3mtrA1 GLY 581 H -0.37 0.24 0.06 -0.55 8.43 7.82 3mtrA1 GLY 581 HA2 -0.50 0.06 0.27 -0.51 4.01 3.33 3mtrA1 GLY 581 HA3 -1.40 0.04 0.28 -0.51 4.01 2.41 3mtrA1 LYS 582 H -0.73 0.02 -0.43 -0.55 8.42 6.72 3mtrA1 LYS 582 HA -1.16 0.11 0.43 -0.75 4.32 2.94 3mtrA1 LYS 582 HB2 -0.26 -0.03 -0.17 -0.04 1.87 1.37 3mtrA1 LYS 582 HB3 -0.23 0.00 -0.24 -0.04 1.79 1.28 3mtrA1 LYS 582 HG2 -0.10 0.01 -0.18 -0.04 1.46 1.15 3mtrA1 LYS 582 HG3 0.03 -0.06 -0.02 -0.04 1.46 1.37 3mtrA1 LYS 582 HD2 0.03 0.19 -0.37 -0.04 1.69 1.50 3mtrA1 LYS 582 HD3 -0.04 -0.14 -0.28 -0.04 1.68 1.18 3mtrA1 LYS 582 HE2 0.02 -0.05 -0.04 -0.04 2.99 2.88 3mtrA1 LYS 582 HE3 0.09 -0.10 0.00 -0.04 2.99 2.94 3mtrA1 GLY 583 H -0.29 0.11 -0.09 -0.55 8.43 7.61 3mtrA1 GLY 583 HA2 -0.14 0.06 0.17 -0.51 4.01 3.59 3mtrA1 GLY 583 HA3 -0.11 0.13 0.65 -0.51 4.01 4.18 3mtrA1 LEU 584 H -0.02 0.14 0.16 -0.55 8.37 8.10 3mtrA1 LEU 584 HA -0.00 0.07 0.71 -0.75 4.35 4.38 3mtrA1 LEU 584 HB2 0.11 -0.07 0.07 -0.04 1.64 1.72 3mtrA1 LEU 584 HB3 0.01 0.01 0.07 -0.04 1.64 1.70 3mtrA1 LEU 584 HG -0.04 0.24 -0.15 -0.04 1.64 1.64 3mtrA1 LEU 584 HD13 0.05 -0.01 -0.26 -0.04 0.93 0.66 3mtrA1 LEU 584 HD23 -0.01 -0.02 -0.08 -0.04 0.89 0.73 3mtrA1 GLY 585 H -0.05 0.63 0.39 -0.55 8.43 8.86 3mtrA1 GLY 585 HA2 -0.04 0.00 0.42 -0.51 4.01 3.88 3mtrA1 GLY 585 HA3 -0.05 0.23 0.43 -0.51 4.01 4.10 3mtrA1 GLU 586 H -0.03 0.30 0.14 -0.55 8.60 8.46 3mtrA1 GLU 586 HA -0.04 0.00 0.43 -0.75 4.29 3.93 3mtrA1 GLU 586 HB2 -0.02 0.01 0.15 -0.04 2.09 2.18 3mtrA1 GLU 586 HB3 -0.02 -0.09 0.04 -0.04 1.99 1.88 3mtrA1 GLU 586 HG2 -0.02 0.21 -0.12 -0.04 2.34 2.36 3mtrA1 GLU 586 HG3 -0.02 -0.02 0.05 -0.04 2.34 2.32 3mtrA1 ILE 587 H -0.06 0.08 0.18 -0.55 8.25 7.90 3mtrA1 ILE 587 HA -0.09 0.16 0.69 -0.75 4.18 4.19 3mtrA1 ILE 587 HB -0.14 -0.03 0.06 -0.04 1.89 1.74 3mtrA1 ILE 587 HG12 -0.16 -0.03 -0.13 -0.04 1.49 1.14 3mtrA1 ILE 587 HG13 -0.10 0.06 -0.03 -0.04 1.21 1.10 3mtrA1 ILE 587 HG23 -0.22 0.03 -0.19 -0.04 0.93 0.51 3mtrA1 ILE 587 HD13 -0.18 -0.02 -0.06 -0.04 0.88 0.59 3mtrA1 SER 588 H -0.07 0.64 0.37 -0.55 8.46 8.85 3mtrA1 SER 588 HA -0.02 0.01 0.50 -0.75 4.49 4.23 3mtrA1 SER 588 HB2 0.00 -0.05 0.21 -0.04 3.95 4.08 3mtrA1 SER 588 HB3 -0.02 0.16 0.21 -0.04 3.93 4.24 3mtrA1 ALA 589 H 0.00 0.06 0.19 -0.55 8.40 8.11 3mtrA1 ALA 589 HA 0.01 0.05 0.65 -0.75 4.34 4.30 3mtrA1 ALA 589 HB3 0.03 0.01 0.12 -0.04 1.41 1.53 3mtrA1 ALA 590 H 0.08 0.06 0.11 -0.55 8.40 8.11 3mtrA1 ALA 590 HA 0.11 0.35 0.72 -0.75 4.34 4.77 3mtrA1 ALA 590 HB3 0.27 -0.03 -0.08 -0.04 1.41 1.53 3mtrA1 SER 591 H 0.16 0.64 0.37 -0.55 8.46 9.09 3mtrA1 SER 591 HA 0.11 0.13 0.90 -0.75 4.49 4.87 3mtrA1 SER 591 HB2 0.14 -0.05 0.05 -0.04 3.95 4.06 3mtrA1 SER 591 HB3 0.12 0.05 -0.02 -0.04 3.93 4.03 3mtrA1 GLU 592 H 0.11 0.14 0.18 -0.55 8.60 8.48 3mtrA1 GLU 592 HA 0.09 0.37 1.05 -0.75 4.29 5.04 3mtrA1 GLU 592 HB2 0.05 -0.04 0.10 -0.04 2.09 2.16 3mtrA1 GLU 592 HB3 0.01 0.01 0.00 -0.04 1.99 1.97 3mtrA1 GLU 592 HG2 0.02 0.05 -0.10 -0.04 2.34 2.28 3mtrA1 GLU 592 HG3 0.06 -0.04 -0.08 -0.04 2.34 2.25 3mtrA1 PHE 593 H -0.21 0.63 0.43 -0.55 8.34 8.63 3mtrA1 PHE 593 HA 0.04 0.14 0.66 -0.75 4.62 4.71 3mtrA1 PHE 593 HB2 0.03 0.04 0.05 -0.04 3.15 3.23 3mtrA1 PHE 593 HB3 0.04 0.06 -0.21 -0.04 3.06 2.91 3mtrA1 PHE 593 HD2 0.06 0.08 -0.39 -0.04 7.28 6.99 3mtrA1 PHE 593 HE2 -0.01 -0.01 -0.30 -0.04 7.38 7.02 3mtrA1 PHE 593 HZ -0.31 -0.01 -0.27 -0.04 7.32 6.69 3mtrA1 LYS 594 H 0.22 0.25 0.16 -0.55 8.42 8.50 3mtrA1 LYS 594 HA 0.00 0.28 1.04 -0.75 4.32 4.89 3mtrA1 LYS 594 HB2 0.02 -0.05 -0.14 -0.04 1.87 1.67 3mtrA1 LYS 594 HB3 0.06 -0.00 -0.00 -0.04 1.79 1.80 3mtrA1 LYS 594 HG2 0.04 0.19 -0.24 -0.04 1.46 1.41 3mtrA1 LYS 594 HG3 -0.01 -0.06 -0.51 -0.04 1.46 0.84 3mtrA1 LYS 594 HD2 -0.01 -0.04 -0.13 -0.04 1.69 1.47 3mtrA1 LYS 594 HD3 0.01 -0.02 -0.11 -0.04 1.68 1.52 3mtrA1 LYS 594 HE2 0.01 0.01 -0.18 -0.04 2.99 2.79 3mtrA1 LYS 594 HE3 -0.01 0.09 -0.24 -0.04 2.99 2.79 3mtrA1 THR 595 H 0.16 0.54 0.20 -0.55 8.28 8.63 3mtrA1 THR 595 HA 0.19 0.04 0.55 -0.75 4.39 4.42 3mtrA1 THR 595 HB 0.13 -0.08 0.04 -0.04 4.32 4.37 3mtrA1 THR 595 HG23 0.26 0.00 -0.12 -0.04 1.22 1.32 3mtrA1 GLN 596 H 0.07 0.01 0.13 -0.55 8.47 8.14 3mtrA1 GLN 596 HA 0.04 0.15 0.41 -0.75 4.36 4.20 3mtrA1 GLN 596 HB2 0.03 -0.08 0.09 -0.04 2.15 2.15 3mtrA1 GLN 596 HB3 0.01 0.05 0.13 -0.04 2.02 2.18 3mtrA1 GLN 596 HG2 -0.01 0.04 0.06 -0.04 2.40 2.45 3mtrA1 GLN 596 HG3 0.02 -0.01 0.06 -0.04 2.39 2.42 3mtrA1 GLN 596 HE21 -0.14 -0.00 0.05 -0.04 6.97 6.83 3mtrA1 GLN 596 HE22 -0.06 -0.00 0.05 -0.04 7.69 7.63 3mtrA1 PRO 597 HA 0.03 0.15 0.58 -0.51 4.44 4.68 3mtrA1 PRO 597 HB2 0.01 0.05 0.08 -0.04 2.28 2.38 3mtrA1 PRO 597 HB3 0.01 0.07 0.07 -0.04 2.02 2.13 3mtrA1 PRO 597 HG2 0.01 0.05 0.08 -0.04 2.03 2.13 3mtrA1 PRO 597 HG3 0.01 0.07 0.07 -0.04 2.03 2.14 3mtrA1 PRO 597 HD2 0.01 0.10 0.19 -0.04 3.68 3.94 3mtrA1 PRO 597 HD3 0.02 0.17 0.16 -0.04 3.65 3.97