============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. HIS 13 0.900 79.550 5.177 33.760 -99.200 -91.000 HIS 17 0.900 75.518 2.209 33.444 -99.200 -91.000 HIS 31 0.900 72.805 -7.428 31.541 -99.200 -91.000 HIS 38 0.900 56.376 -3.401 26.559 -99.200 -91.000 TYR 40 0.840 58.633 -0.539 30.933 -99.200 -91.000 TYR 46 0.840 60.979 3.195 43.347 -99.200 -91.000 PHE 62 1.000 85.548 -0.589 42.215 -99.200 -91.000 PHE 63 1.000 87.960 5.122 39.960 -99.200 -91.000 TYR 84 0.840 59.413 16.466 35.931 -99.200 -91.000 TRP 90 1.040 53.701 7.613 33.973 -99.200 -91.000 TRP6 90 1.020 56.016 7.137 33.689 -99.200 -91.000 TYR 128 0.840 74.887 7.646 43.935 -99.200 -91.000 TYR 138 0.840 76.990 -8.736 45.323 -99.200 -91.000 PHE 160 1.000 79.635 -8.344 35.668 -99.200 -91.000 PHE 164 1.000 79.794 -10.433 40.370 -99.200 -91.000 TYR 167 0.840 85.668 -13.338 43.558 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2di4A1 THR 406 HA -0.00 -0.10 0.20 -0.75 4.39 3.73 2di4A1 ILE 407 H -0.00 0.16 -0.02 -0.55 8.25 7.83 2di4A1 ILE 407 HA -0.01 -0.03 0.27 -0.75 4.18 3.66 2di4A1 SER 408 H -0.01 0.11 0.13 -0.55 8.46 8.14 2di4A1 SER 408 HA -0.00 0.26 0.69 -0.75 4.49 4.68 2di4A1 SER 408 HB2 -0.01 0.03 0.14 -0.04 3.95 4.06 2di4A1 SER 408 HB3 -0.01 0.10 0.14 -0.04 3.93 4.12 2di4A1 PRO 409 HA 0.01 0.11 0.44 -0.51 4.44 4.48 2di4A1 PRO 409 HB2 0.01 0.01 -0.02 -0.04 2.28 2.24 2di4A1 PRO 409 HB3 0.01 0.10 0.09 -0.04 2.02 2.18 2di4A1 PRO 409 HG2 0.00 0.03 0.12 -0.04 2.03 2.14 2di4A1 PRO 409 HG3 0.01 0.11 0.12 -0.04 2.03 2.23 2di4A1 PRO 409 HD2 -0.00 0.05 0.33 -0.04 3.68 4.02 2di4A1 PRO 409 HD3 0.00 0.28 0.22 -0.04 3.65 4.11 2di4A1 LYS 410 H -0.01 0.03 -0.45 -0.55 8.42 7.43 2di4A1 LYS 410 HA -0.02 0.14 0.55 -0.75 4.32 4.23 2di4A1 GLU 411 H -0.03 0.08 0.06 -0.55 8.60 8.17 2di4A1 GLU 411 HA -0.05 0.04 0.41 -0.75 4.29 3.94 2di4A1 GLU 411 HB2 -0.03 -0.10 0.22 -0.04 2.09 2.14 2di4A1 GLU 411 HB3 -0.02 0.07 0.04 -0.04 1.99 2.04 2di4A1 GLU 411 HG2 -0.03 0.01 0.04 -0.04 2.34 2.32 2di4A1 GLU 411 HG3 -0.03 -0.00 0.08 -0.04 2.34 2.34 2di4A1 LYS 412 H -0.01 0.62 -0.18 -0.55 8.42 8.30 2di4A1 LYS 412 HA 0.01 0.05 0.37 -0.75 4.32 3.99 2di4A1 LYS 412 HB2 0.01 -0.04 -0.09 -0.04 1.87 1.71 2di4A1 LYS 412 HB3 0.01 0.05 -0.11 -0.04 1.79 1.70 2di4A1 LYS 412 HG2 0.01 0.00 -0.03 -0.04 1.46 1.40 2di4A1 LYS 412 HG3 0.00 -0.04 -0.20 -0.04 1.46 1.18 2di4A1 LYS 412 HD2 0.01 -0.01 -0.10 -0.04 1.69 1.54 2di4A1 LYS 412 HD3 0.01 0.04 -0.04 -0.04 1.68 1.65 2di4A1 LYS 412 HE2 0.01 0.02 -0.02 -0.04 2.99 2.95 2di4A1 LYS 412 HE3 0.01 -0.03 -0.05 -0.04 2.99 2.88 2di4A1 GLU 413 H 0.01 0.40 -0.38 -0.55 8.60 8.09 2di4A1 GLU 413 HA 0.05 0.03 0.49 -0.75 4.29 4.10 2di4A1 GLU 413 HB2 0.06 0.06 0.17 -0.04 2.09 2.34 2di4A1 GLU 413 HB3 0.05 0.15 0.23 -0.04 1.99 2.38 2di4A1 GLU 413 HG2 0.30 -0.01 -0.22 -0.04 2.34 2.38 2di4A1 GLU 413 HG3 0.10 -0.05 0.02 -0.04 2.34 2.37 2di4A1 LYS 414 H -0.00 0.48 -0.03 -0.55 8.42 8.32 2di4A1 LYS 414 HA 0.25 0.03 0.37 -0.75 4.32 4.21 2di4A1 LYS 414 HB2 -0.02 0.13 0.19 -0.04 1.87 2.13 2di4A1 LYS 414 HB3 0.01 -0.07 0.04 -0.04 1.79 1.72 2di4A1 LYS 414 HG2 -0.22 0.19 0.11 -0.04 1.46 1.49 2di4A1 LYS 414 HG3 -0.16 -0.10 0.00 -0.04 1.46 1.16 2di4A1 LYS 414 HD2 -0.31 0.04 0.04 -0.04 1.69 1.42 2di4A1 LYS 414 HD3 -1.38 -0.01 0.02 -0.04 1.68 0.27 2di4A1 LYS 414 HE2 -0.56 -0.03 -0.01 -0.04 2.99 2.35 2di4A1 LYS 414 HE3 -0.29 -0.06 -0.01 -0.04 2.99 2.59 2di4A1 ILE 415 H 0.03 0.57 -0.16 -0.55 8.25 8.14 2di4A1 ILE 415 HA 0.03 -0.06 0.39 -0.75 4.18 3.78 2di4A1 ILE 415 HB 0.02 0.12 0.18 -0.04 1.89 2.17 2di4A1 ILE 415 HG12 -0.04 -0.08 0.06 -0.04 1.49 1.39 2di4A1 ILE 415 HG13 -0.01 0.07 0.09 -0.04 1.21 1.32 2di4A1 ILE 415 HG23 0.01 0.03 -0.02 -0.04 0.93 0.90 2di4A1 ILE 415 HD13 -0.01 0.00 -0.02 -0.04 0.88 0.81 2di4A1 ALA 416 H 0.05 0.53 -0.15 -0.55 8.40 8.28 2di4A1 ALA 416 HA 0.05 -0.01 0.30 -0.75 4.34 3.93 2di4A1 ALA 416 HB3 0.02 0.04 0.12 -0.04 1.41 1.56 2di4A1 ILE 417 H 0.04 0.63 -0.11 -0.55 8.25 8.25 2di4A1 ILE 417 HA -0.18 -0.02 0.31 -0.75 4.18 3.53 2di4A1 ILE 417 HB 0.04 0.09 0.07 -0.04 1.89 2.05 2di4A1 ILE 417 HG12 -0.85 -0.03 -0.03 -0.04 1.49 0.54 2di4A1 ILE 417 HG13 -0.18 0.01 0.01 -0.04 1.21 1.01 2di4A1 ILE 417 HG23 -0.53 -0.02 -0.25 -0.04 0.93 0.09 2di4A1 ILE 417 HD13 -0.22 -0.01 -0.10 -0.04 0.88 0.52 2di4A1 HIS 418 H 0.18 0.66 -0.05 -0.55 8.41 8.65 2di4A1 HIS 418 HA 0.02 0.05 0.53 -0.75 4.63 4.48 2di4A1 HIS 418 HB2 0.08 -0.00 0.09 -0.04 3.26 3.39 2di4A1 HIS 418 HB3 0.08 0.18 0.18 -0.04 3.20 3.60 2di4A1 HIS 418 HD2 0.32 0.06 -0.29 -0.04 6.97 7.02 2di4A1 HIS 418 HE1 0.11 -0.10 -0.24 -0.04 7.75 7.47 2di4A1 GLU 419 H 0.19 0.78 -0.10 -0.55 8.60 8.93 2di4A1 GLU 419 HA 0.31 -0.06 0.42 -0.75 4.29 4.21 2di4A1 GLU 419 HB2 0.12 0.14 0.12 -0.04 2.09 2.42 2di4A1 GLU 419 HB3 0.12 -0.14 0.00 -0.04 1.99 1.94 2di4A1 GLU 419 HG2 0.14 0.03 0.06 -0.04 2.34 2.53 2di4A1 GLU 419 HG3 0.07 0.27 0.08 -0.04 2.34 2.72 2di4A1 ALA 420 H 0.10 0.84 0.03 -0.55 8.40 8.82 2di4A1 ALA 420 HA 0.31 -0.05 0.42 -0.75 4.34 4.26 2di4A1 ALA 420 HB3 0.09 0.01 0.03 -0.04 1.41 1.50 2di4A1 GLY 421 H 0.03 0.53 -0.43 -0.55 8.43 8.01 2di4A1 GLY 421 HA2 0.04 0.01 0.37 -0.51 4.01 3.92 2di4A1 GLY 421 HA3 -0.08 0.14 0.12 -0.51 4.01 3.68 2di4A1 HIS 422 H 0.01 0.48 -0.08 -0.55 8.41 8.27 2di4A1 HIS 422 HA -0.02 0.08 0.47 -0.75 4.63 4.40 2di4A1 HIS 422 HB2 0.02 0.13 0.19 -0.04 3.26 3.57 2di4A1 HIS 422 HB3 -0.02 -0.04 -0.02 -0.04 3.20 3.08 2di4A1 HIS 422 HD2 0.18 0.11 -0.06 -0.04 6.97 7.15 2di4A1 HIS 422 HE1 0.03 0.09 0.11 -0.04 7.75 7.94 2di4A1 ALA 423 H 0.10 0.49 -0.10 -0.55 8.40 8.33 2di4A1 ALA 423 HA 0.06 -0.03 0.27 -0.75 4.34 3.88 2di4A1 ALA 423 HB3 -0.27 0.01 0.02 -0.04 1.41 1.13 2di4A1 LEU 424 H 0.00 0.53 -0.34 -0.55 8.37 8.02 2di4A1 LEU 424 HA -0.19 -0.01 0.34 -0.75 4.35 3.73 2di4A1 LEU 424 HB2 0.19 0.22 0.14 -0.04 1.64 2.15 2di4A1 LEU 424 HB3 0.08 0.03 0.08 -0.04 1.64 1.80 2di4A1 LEU 424 HG 0.26 -0.01 -0.03 -0.04 1.64 1.82 2di4A1 LEU 424 HD13 0.29 0.00 -0.16 -0.04 0.93 1.02 2di4A1 LEU 424 HD23 -0.03 -0.02 -0.10 -0.04 0.89 0.71 2di4A1 MET 425 H 0.01 0.54 -0.08 -0.55 8.47 8.39 2di4A1 MET 425 HA 0.03 -0.03 0.26 -0.75 4.52 4.03 2di4A1 MET 425 HB2 0.03 0.15 0.23 -0.04 2.15 2.53 2di4A1 MET 425 HB3 0.03 -0.12 -0.16 -0.04 2.03 1.74 2di4A1 MET 425 HG2 -0.00 0.24 0.16 -0.04 2.63 2.98 2di4A1 MET 425 HG3 -0.00 0.09 0.07 -0.04 2.56 2.68 2di4A1 MET 425 HE3 0.05 0.00 -0.02 -0.04 2.10 2.09 2di4A1 GLY 426 H 0.04 0.61 -0.09 -0.55 8.43 8.45 2di4A1 GLY 426 HA2 0.07 -0.04 0.36 -0.51 4.01 3.89 2di4A1 GLY 426 HA3 0.19 -0.03 0.23 -0.51 4.01 3.89 2di4A1 LEU 427 H -0.12 0.65 -0.13 -0.55 8.37 8.23 2di4A1 LEU 427 HA -0.19 0.11 0.41 -0.75 4.35 3.92 2di4A1 LEU 427 HB2 -0.38 0.12 0.11 -0.04 1.64 1.44 2di4A1 LEU 427 HB3 -0.30 -0.10 0.00 -0.04 1.64 1.20 2di4A1 LEU 427 HG -0.78 0.01 0.00 -0.04 1.64 0.83 2di4A1 LEU 427 HD13 -0.73 -0.05 -0.09 -0.04 0.93 0.02 2di4A1 LEU 427 HD23 -0.49 0.02 -0.08 -0.04 0.89 0.29 2di4A1 VAL 428 H -0.06 0.44 -0.17 -0.55 8.24 7.91 2di4A1 VAL 428 HA -0.02 0.06 0.74 -0.75 4.13 4.15 2di4A1 VAL 428 HB 0.04 0.05 0.02 -0.04 2.12 2.18 2di4A1 VAL 428 HG13 0.11 -0.04 -0.03 -0.04 0.97 0.97 2di4A1 VAL 428 HG23 -0.02 0.02 -0.06 -0.04 0.95 0.85 2di4A1 SER 429 H 0.01 0.43 -0.14 -0.55 8.46 8.21 2di4A1 SER 429 HA 0.03 -0.14 0.39 -0.75 4.49 4.01 2di4A1 SER 429 HB2 0.04 0.07 0.11 -0.04 3.95 4.13 2di4A1 SER 429 HB3 0.04 0.29 0.22 -0.04 3.93 4.44 2di4A1 ASP 430 H 0.03 0.06 0.24 -0.55 8.40 8.18 2di4A1 ASP 430 HA 0.02 0.15 0.27 -0.75 4.63 4.32 2di4A1 ASP 430 HB2 0.02 -0.04 0.16 -0.04 2.71 2.82 2di4A1 ASP 430 HB3 0.02 0.07 0.17 -0.04 2.70 2.92 2di4A1 ASP 431 H 0.03 0.06 -0.94 -0.55 8.40 7.01 2di4A1 ASP 431 HA 0.02 0.15 0.76 -0.75 4.63 4.81 2di4A1 ASP 431 HB2 0.04 0.01 -0.33 -0.04 2.71 2.39 2di4A1 ASP 431 HB3 0.05 -0.11 -0.00 -0.04 2.70 2.59 2di4A1 ASP 432 H 0.05 -0.04 0.03 -0.55 8.40 7.89 2di4A1 ASP 432 HA 0.06 -0.06 0.34 -0.75 4.63 4.22 2di4A1 ASP 432 HB2 0.05 -0.10 -0.09 -0.04 2.71 2.53 2di4A1 ASP 432 HB3 0.04 0.05 0.03 -0.04 2.70 2.77 2di4A1 ASP 433 H 0.05 0.09 0.21 -0.55 8.40 8.20 2di4A1 ASP 433 HA 0.05 0.28 0.92 -0.75 4.63 5.12 2di4A1 ASP 433 HB2 0.03 -0.06 -0.01 -0.04 2.71 2.63 2di4A1 ASP 433 HB3 0.03 0.15 0.00 -0.04 2.70 2.84 2di4A1 LYS 434 H 0.05 0.33 0.16 -0.55 8.42 8.40 2di4A1 LYS 434 HA -0.03 0.10 0.73 -0.75 4.32 4.36 2di4A1 VAL 435 H -0.09 0.15 0.06 -0.55 8.24 7.81 2di4A1 VAL 435 HA 0.00 0.19 0.57 -0.75 4.13 4.14 2di4A1 HIS 436 H 0.12 0.35 0.21 -0.55 8.41 8.55 2di4A1 HIS 436 HA -0.05 -0.01 0.29 -0.75 4.63 4.10 2di4A1 HIS 436 HB2 -0.07 -0.00 0.29 -0.04 3.26 3.44 2di4A1 HIS 436 HB3 -0.10 -0.12 0.03 -0.04 3.20 2.97 2di4A1 HIS 436 HD2 -0.20 -0.10 -0.01 -0.04 6.97 6.61 2di4A1 HIS 436 HE1 -0.07 0.10 -0.16 -0.04 7.75 7.57 2di4A1 LYS 437 H 0.01 0.18 0.04 -0.55 8.42 8.09 2di4A1 LYS 437 HA 0.04 -0.09 0.47 -0.75 4.32 3.99 2di4A1 ILE 438 H 0.06 0.22 0.09 -0.55 8.25 8.07 2di4A1 ILE 438 HA 0.04 0.12 0.48 -0.75 4.18 4.07 2di4A1 ILE 438 HB 0.07 -0.03 -0.06 -0.04 1.89 1.83 2di4A1 ILE 438 HG12 0.11 -0.02 -0.39 -0.04 1.49 1.16 2di4A1 ILE 438 HG13 0.10 0.06 -0.15 -0.04 1.21 1.17 2di4A1 ILE 438 HG23 0.16 -0.05 -0.11 -0.04 0.93 0.89 2di4A1 ILE 438 HD13 0.21 0.02 -0.29 -0.04 0.88 0.78 2di4A1 SER 439 H 0.04 0.23 0.26 -0.55 8.46 8.45 2di4A1 SER 439 HA 0.04 0.16 0.96 -0.75 4.49 4.90 2di4A1 SER 439 HB2 0.02 -0.00 -0.11 -0.04 3.95 3.82 2di4A1 SER 439 HB3 0.02 0.06 0.03 -0.04 3.93 3.99 2di4A1 ILE 440 H 0.02 0.41 0.31 -0.55 8.25 8.45 2di4A1 ILE 440 HA 0.02 0.13 0.82 -0.75 4.18 4.40 2di4A1 ILE 440 HB 0.02 0.14 0.20 -0.04 1.89 2.21 2di4A1 ILE 440 HG12 0.03 -0.03 -0.01 -0.04 1.49 1.43 2di4A1 ILE 440 HG13 0.03 -0.03 -0.22 -0.04 1.21 0.95 2di4A1 ILE 440 HG23 0.01 -0.02 -0.13 -0.04 0.93 0.75 2di4A1 ILE 440 HD13 0.02 0.00 -0.11 -0.04 0.88 0.76 2di4A1 ILE 441 H 0.01 0.05 0.07 -0.55 8.25 7.83 2di4A1 ILE 441 HA 0.00 0.12 0.23 -0.75 4.18 3.77 2di4A1 LYS 458 HA 0.03 -0.08 0.24 -0.75 4.32 3.76 2di4A1 HIS 459 H 0.08 0.13 0.09 -0.55 8.41 8.17 2di4A1 HIS 459 HA -0.09 0.14 0.40 -0.75 4.63 4.33 2di4A1 HIS 459 HB2 0.02 0.04 -0.11 -0.04 3.26 3.17 2di4A1 HIS 459 HB3 -0.17 -0.09 0.06 -0.04 3.20 2.95 2di4A1 HIS 459 HD2 0.02 -0.02 -0.01 -0.04 6.97 6.91 2di4A1 HIS 459 HE1 -0.08 -0.01 0.02 -0.04 7.75 7.64 2di4A1 ILE 460 H -0.54 0.20 0.04 -0.55 8.25 7.40 2di4A1 ILE 460 HA -0.16 0.06 0.37 -0.75 4.18 3.70 2di4A1 TYR 461 H -0.09 0.22 0.10 -0.55 8.29 7.97 2di4A1 TYR 461 HA -0.16 0.15 0.92 -0.75 4.56 4.72 2di4A1 TYR 461 HB2 -0.28 0.02 0.04 -0.04 3.06 2.80 2di4A1 TYR 461 HB3 -0.15 -0.01 0.02 -0.04 2.98 2.79 2di4A1 TYR 461 HD2 -0.12 -0.02 -0.05 -0.04 7.15 6.91 2di4A1 TYR 461 HE2 0.01 0.04 -0.05 -0.04 6.85 6.81 2di4A1 ASP 462 H -0.02 0.09 0.14 -0.55 8.40 8.07 2di4A1 ASP 462 HA -0.09 0.33 0.96 -0.75 4.63 5.08 2di4A1 ASP 462 HB2 -0.04 -0.04 0.19 -0.04 2.71 2.77 2di4A1 ASP 462 HB3 -0.06 0.13 0.02 -0.04 2.70 2.74 2di4A1 LYS 463 H -0.05 0.22 0.14 -0.55 8.42 8.18 2di4A1 LYS 463 HA -0.15 0.10 0.38 -0.75 4.32 3.89 2di4A1 LYS 463 HB2 -0.05 0.06 0.15 -0.04 1.87 1.99 2di4A1 LYS 463 HB3 -0.02 -0.02 0.11 -0.04 1.79 1.82 2di4A1 LYS 463 HG2 -0.34 -0.02 -0.04 -0.04 1.46 1.01 2di4A1 LYS 463 HG3 -0.32 -0.00 0.08 -0.04 1.46 1.19 2di4A1 LYS 463 HD2 -0.04 0.06 0.08 -0.04 1.69 1.75 2di4A1 LYS 463 HD3 0.00 -0.04 0.03 -0.04 1.68 1.63 2di4A1 LYS 463 HE2 -0.01 -0.04 0.06 -0.04 2.99 2.96 2di4A1 LYS 463 HE3 0.06 0.15 0.07 -0.04 2.99 3.23 2di4A1 LYS 464 H 0.02 0.12 -0.07 -0.55 8.42 7.93 2di4A1 LYS 464 HA 0.19 0.09 0.42 -0.75 4.32 4.28 2di4A1 LYS 464 HB2 0.06 0.03 0.10 -0.04 1.87 2.01 2di4A1 LYS 464 HB3 0.04 -0.03 0.02 -0.04 1.79 1.78 2di4A1 LYS 464 HG2 0.07 -0.02 -0.15 -0.04 1.46 1.32 2di4A1 LYS 464 HG3 0.08 0.02 0.02 -0.04 1.46 1.54 2di4A1 LYS 464 HD2 0.04 0.00 -0.00 -0.04 1.69 1.68 2di4A1 LYS 464 HD3 0.03 -0.00 -0.04 -0.04 1.68 1.63 2di4A1 LYS 464 HE2 0.03 0.04 -0.13 -0.04 2.99 2.89 2di4A1 LYS 464 HE3 0.04 -0.02 -0.04 -0.04 2.99 2.92 2di4A1 ASP 465 H 0.03 0.07 -0.34 -0.55 8.40 7.61 2di4A1 ASP 465 HA 0.07 0.04 0.32 -0.75 4.63 4.30 2di4A1 ASP 465 HB2 0.08 0.16 0.19 -0.04 2.71 3.10 2di4A1 ASP 465 HB3 0.21 0.04 -0.03 -0.04 2.70 2.88 2di4A1 LEU 466 H -0.02 0.45 -0.10 -0.55 8.37 8.16 2di4A1 LEU 466 HA -0.02 0.04 0.39 -0.75 4.35 4.01 2di4A1 LEU 466 HB2 -0.07 0.07 0.06 -0.04 1.64 1.66 2di4A1 LEU 466 HB3 0.03 -0.00 -0.01 -0.04 1.64 1.62 2di4A1 LEU 466 HG -0.07 0.06 -0.07 -0.04 1.64 1.52 2di4A1 LEU 466 HD13 -0.07 0.01 -0.13 -0.04 0.93 0.70 2di4A1 LEU 466 HD23 -0.21 -0.00 -0.06 -0.04 0.89 0.57 2di4A1 TYR 467 H -0.01 0.54 -0.01 -0.55 8.29 8.26 2di4A1 TYR 467 HA 0.04 0.02 0.58 -0.75 4.56 4.45 2di4A1 TYR 467 HB2 0.03 0.16 0.18 -0.04 3.06 3.39 2di4A1 TYR 467 HB3 0.03 -0.01 -0.04 -0.04 2.98 2.92 2di4A1 TYR 467 HD2 0.04 -0.04 0.00 -0.04 7.15 7.10 2di4A1 TYR 467 HE2 0.04 -0.02 0.01 -0.04 6.85 6.83 2di4A1 ASN 468 H 0.15 0.46 -0.23 -0.55 8.53 8.36 2di4A1 ASN 468 HA 0.09 0.04 0.52 -0.75 4.76 4.65 2di4A1 ASN 468 HB2 0.07 0.17 0.20 -0.04 2.88 3.29 2di4A1 ASN 468 HB3 0.06 -0.05 0.08 -0.04 2.79 2.84 2di4A1 ASN 468 HD21 0.05 0.02 0.02 -0.04 7.03 7.08 2di4A1 ASN 468 HD22 0.05 0.03 0.07 -0.04 7.74 7.86 2di4A1 LYS 469 H 0.06 0.40 -0.07 -0.55 8.42 8.26 2di4A1 LYS 469 HA 0.03 0.04 0.59 -0.75 4.32 4.23 2di4A1 LYS 469 HB2 -0.00 0.04 0.23 -0.04 1.87 2.09 2di4A1 LYS 469 HB3 0.01 -0.02 -0.02 -0.04 1.79 1.72 2di4A1 LYS 469 HG2 -0.07 -0.00 0.01 -0.04 1.46 1.35 2di4A1 LYS 469 HG3 -0.01 -0.01 0.05 -0.04 1.46 1.45 2di4A1 LYS 469 HD2 -0.00 0.27 0.00 -0.04 1.69 1.91 2di4A1 LYS 469 HD3 -0.21 -0.06 -0.08 -0.04 1.68 1.29 2di4A1 LYS 469 HE2 0.04 -0.02 0.02 -0.04 2.99 2.98 2di4A1 LYS 469 HE3 0.13 -0.04 -0.02 -0.04 2.99 3.02 2di4A1 ILE 470 H 0.10 0.62 -0.07 -0.55 8.25 8.34 2di4A1 ILE 470 HA 0.08 -0.03 0.39 -0.75 4.18 3.86 2di4A1 ILE 470 HB 0.14 0.13 0.17 -0.04 1.89 2.29 2di4A1 ILE 470 HG12 0.14 0.39 0.20 -0.04 1.49 2.18 2di4A1 ILE 470 HG13 0.18 -0.06 0.02 -0.04 1.21 1.31 2di4A1 ILE 470 HG23 0.10 -0.03 -0.08 -0.04 0.93 0.88 2di4A1 ILE 470 HD13 0.08 -0.03 0.03 -0.04 0.88 0.92 2di4A1 LEU 471 H 0.09 0.63 -0.07 -0.55 8.37 8.47 2di4A1 LEU 471 HA 0.06 -0.01 0.32 -0.75 4.35 3.96 2di4A1 LEU 471 HB2 0.06 0.06 0.22 -0.04 1.64 1.94 2di4A1 LEU 471 HB3 0.05 0.06 -0.03 -0.04 1.64 1.67 2di4A1 LEU 471 HG 0.03 -0.02 0.02 -0.04 1.64 1.63 2di4A1 LEU 471 HD13 0.03 -0.01 -0.04 -0.04 0.93 0.87 2di4A1 LEU 471 HD23 0.01 -0.02 0.04 -0.04 0.89 0.87 2di4A1 VAL 472 H 0.06 0.52 -0.27 -0.55 8.24 8.00 2di4A1 VAL 472 HA 0.06 0.00 0.40 -0.75 4.13 3.83 2di4A1 VAL 472 HB 0.05 0.12 0.19 -0.04 2.12 2.45 2di4A1 VAL 472 HG13 0.07 -0.02 -0.14 -0.04 0.97 0.84 2di4A1 VAL 472 HG23 0.04 0.05 -0.06 -0.04 0.95 0.94 2di4A1 LEU 473 H 0.08 0.67 0.04 -0.55 8.37 8.61 2di4A1 LEU 473 HA 0.22 -0.04 0.37 -0.75 4.35 4.14 2di4A1 LEU 473 HB2 0.07 0.10 0.18 -0.04 1.64 1.95 2di4A1 LEU 473 HB3 0.09 -0.02 0.11 -0.04 1.64 1.78 2di4A1 LEU 473 HG 0.06 0.10 0.07 -0.04 1.64 1.84 2di4A1 LEU 473 HD13 0.04 -0.04 -0.19 -0.04 0.93 0.70 2di4A1 LEU 473 HD23 0.06 -0.02 0.02 -0.04 0.89 0.91 2di4A1 LEU 474 H 0.06 0.58 -0.47 -0.55 8.37 8.00 2di4A1 LEU 474 HA 0.03 -0.01 0.53 -0.75 4.35 4.15 2di4A1 LEU 474 HB2 0.09 0.24 0.00 -0.04 1.64 1.93 2di4A1 LEU 474 HB3 0.20 -0.08 -0.04 -0.04 1.64 1.68 2di4A1 LEU 474 HG 0.12 -0.08 -0.01 -0.04 1.64 1.62 2di4A1 LEU 474 HD13 0.05 0.02 -0.12 -0.04 0.93 0.83 2di4A1 LEU 474 HD23 0.16 -0.02 -0.16 -0.04 0.89 0.84 2di4A1 GLY 475 H -0.07 0.55 -0.10 -0.55 8.43 8.27 2di4A1 GLY 475 HA2 -0.07 -0.01 0.29 -0.51 4.01 3.70 2di4A1 GLY 475 HA3 -0.15 0.19 0.12 -0.51 4.01 3.66 2di4A1 GLY 476 H -0.94 0.24 -0.29 -0.55 8.43 6.90 2di4A1 GLY 476 HA2 -0.63 0.23 0.50 -0.51 4.01 3.61 2di4A1 GLY 476 HA3 -1.41 0.03 0.32 -0.51 4.01 2.44 2di4A1 ARG 477 H -0.18 0.20 -0.05 -0.55 8.46 7.88 2di4A1 ARG 477 HA 0.07 -0.01 0.51 -0.75 4.34 4.16 2di4A1 ARG 477 HB2 0.05 -0.05 0.12 -0.04 1.90 1.97 2di4A1 ARG 477 HB3 0.07 0.12 0.16 -0.04 1.80 2.10 2di4A1 ARG 477 HG2 -0.11 0.01 -0.04 -0.04 1.67 1.49 2di4A1 ARG 477 HG3 0.31 0.04 -0.34 -0.04 1.67 1.64 2di4A1 ARG 477 HD2 0.13 0.00 -0.04 -0.04 3.22 3.27 2di4A1 ARG 477 HD3 0.11 -0.08 0.09 -0.04 3.22 3.30 2di4A1 ALA 478 H 0.09 0.71 -0.11 -0.55 8.40 8.55 2di4A1 ALA 478 HA -0.03 -0.03 0.34 -0.75 4.34 3.86 2di4A1 ALA 478 HB3 -0.09 0.04 -0.08 -0.04 1.41 1.23 2di4A1 ALA 479 H -0.03 0.70 -0.20 -0.55 8.40 8.31 2di4A1 ALA 479 HA 0.13 -0.01 0.37 -0.75 4.34 4.08 2di4A1 ALA 479 HB3 -0.03 0.01 0.04 -0.04 1.41 1.39 2di4A1 GLU 480 H 0.07 0.45 -0.15 -0.55 8.60 8.42 2di4A1 GLU 480 HA 0.21 0.00 0.35 -0.75 4.29 4.11 2di4A1 GLU 480 HB2 0.17 0.13 0.22 -0.04 2.09 2.56 2di4A1 GLU 480 HB3 0.27 -0.02 -0.09 -0.04 1.99 2.10 2di4A1 GLU 480 HG2 0.32 0.01 0.04 -0.04 2.34 2.67 2di4A1 GLU 480 HG3 0.19 0.18 0.06 -0.04 2.34 2.73 2di4A1 GLU 481 H 0.12 0.53 -0.26 -0.55 8.60 8.46 2di4A1 GLU 481 HA 0.14 0.13 0.11 -0.75 4.29 3.92 2di4A1 GLU 481 HB2 0.18 -0.02 -0.03 -0.04 2.09 2.19 2di4A1 GLU 481 HB3 0.09 0.09 0.05 -0.04 1.99 2.18 2di4A1 GLU 481 HG2 0.05 0.01 -0.26 -0.04 2.34 2.10 2di4A1 GLU 481 HG3 0.10 -0.09 -0.29 -0.04 2.34 2.02 2di4A1 VAL 482 H 0.04 0.54 -0.03 -0.55 8.24 8.24 2di4A1 VAL 482 HA -0.07 -0.01 0.44 -0.75 4.13 3.74 2di4A1 VAL 482 HB 0.04 0.09 0.09 -0.04 2.12 2.30 2di4A1 VAL 482 HG13 -0.29 -0.00 -0.19 -0.04 0.97 0.44 2di4A1 VAL 482 HG23 -0.07 0.00 0.04 -0.04 0.95 0.89 2di4A1 PHE 483 H 0.10 0.44 -0.31 -0.55 8.34 8.02 2di4A1 PHE 483 HA -0.23 0.08 0.47 -0.75 4.62 4.19 2di4A1 PHE 483 HB2 -0.64 0.21 0.09 -0.04 3.15 2.77 2di4A1 PHE 483 HB3 -1.06 -0.07 -0.06 -0.04 3.06 1.83 2di4A1 PHE 483 HD2 -0.19 0.09 0.02 -0.04 7.28 7.16 2di4A1 PHE 483 HE2 -0.06 -0.02 -0.04 -0.04 7.38 7.22 2di4A1 PHE 483 HZ -0.05 0.02 -0.05 -0.04 7.32 7.21 2di4A1 PHE 484 H 0.01 0.55 -0.03 -0.55 8.34 8.33 2di4A1 PHE 484 HA 0.08 0.19 0.99 -0.75 4.62 5.13 2di4A1 PHE 484 HB2 0.08 0.08 0.01 -0.04 3.15 3.28 2di4A1 PHE 484 HB3 0.06 -0.11 0.18 -0.04 3.06 3.15 2di4A1 PHE 484 HD2 0.09 0.04 -0.02 -0.04 7.28 7.35 2di4A1 PHE 484 HE2 0.05 -0.03 -0.04 -0.04 7.38 7.33 2di4A1 PHE 484 HZ -0.00 -0.03 -0.18 -0.04 7.32 7.06 2di4A1 GLY 485 H 0.07 0.37 -0.14 -0.55 8.43 8.19 2di4A1 GLY 485 HA2 0.06 0.14 0.38 -0.51 4.01 4.08 2di4A1 GLY 485 HA3 0.08 -0.01 0.50 -0.51 4.01 4.07 2di4A1 LYS 486 H 0.06 0.15 0.16 -0.55 8.42 8.24 2di4A1 LYS 486 HA 0.09 0.07 0.29 -0.75 4.32 4.01 2di4A1 LYS 486 HB2 0.05 -0.01 0.13 -0.04 1.87 2.00 2di4A1 LYS 486 HB3 0.05 0.03 0.04 -0.04 1.79 1.87 2di4A1 LYS 486 HG2 0.07 0.01 0.03 -0.04 1.46 1.53 2di4A1 LYS 486 HG3 0.06 -0.01 0.02 -0.04 1.46 1.49 2di4A1 LYS 486 HD2 0.04 0.00 0.03 -0.04 1.69 1.72 2di4A1 LYS 486 HD3 0.04 0.01 0.01 -0.04 1.68 1.69 2di4A1 LYS 486 HE2 0.06 -0.00 -0.01 -0.04 2.99 3.00 2di4A1 LYS 486 HE3 0.05 0.01 -0.01 -0.04 2.99 3.00 2di4A1 ASP 487 H 0.07 0.09 -0.27 -0.55 8.40 7.75 2di4A1 ASP 487 HA 0.04 0.12 0.56 -0.75 4.63 4.60 2di4A1 ASP 487 HB2 0.05 0.05 0.06 -0.04 2.71 2.82 2di4A1 ASP 487 HB3 0.03 0.02 0.06 -0.04 2.70 2.76 2di4A1 GLY 488 H 0.13 0.39 -0.37 -0.55 8.43 8.04 2di4A1 GLY 488 HA2 -0.00 0.03 0.48 -0.51 4.01 4.01 2di4A1 GLY 488 HA3 0.20 0.05 0.23 -0.51 4.01 3.98 2di4A1 ILE 489 H 0.12 0.17 -0.39 -0.55 8.25 7.60 2di4A1 ILE 489 HA 0.13 -0.08 0.40 -0.75 4.18 3.89 2di4A1 ILE 489 HB 0.06 0.19 0.01 -0.04 1.89 2.12 2di4A1 ILE 489 HG12 0.11 -0.06 -0.01 -0.04 1.49 1.49 2di4A1 ILE 489 HG13 0.11 0.04 -0.03 -0.04 1.21 1.29 2di4A1 ILE 489 HG23 0.04 -0.04 -0.23 -0.04 0.93 0.67 2di4A1 ILE 489 HD13 0.06 0.02 0.02 -0.04 0.88 0.94 2di4A1 THR 490 H 0.11 0.05 0.18 -0.55 8.28 8.07 2di4A1 THR 490 HA 0.03 0.39 1.11 -0.75 4.39 5.17 2di4A1 THR 490 HB 0.01 -0.03 0.15 -0.04 4.32 4.41 2di4A1 THR 490 HG23 0.03 0.06 -0.02 -0.04 1.22 1.26 2di4A1 THR 491 H 0.01 0.25 0.16 -0.55 8.28 8.15 2di4A1 THR 491 HA 0.02 0.10 0.54 -0.75 4.39 4.30 2di4A1 THR 491 HB -0.00 0.01 0.15 -0.04 4.32 4.44 2di4A1 THR 491 HG23 -0.01 0.01 -0.09 -0.04 1.22 1.08 2di4A1 GLY 492 H 0.02 0.08 -0.37 -0.55 8.43 7.62 2di4A1 GLY 492 HA2 -0.05 0.09 0.24 -0.51 4.01 3.78 2di4A1 GLY 492 HA3 -0.11 0.09 0.25 -0.51 4.01 3.73 2di4A1 ALA 493 H 0.10 0.28 -0.48 -0.55 8.40 7.76 2di4A1 ALA 493 HA 0.32 0.13 0.58 -0.75 4.34 4.61 2di4A1 ALA 493 HB3 0.15 0.03 0.08 -0.04 1.41 1.63 2di4A1 GLU 494 H 0.04 0.52 -0.29 -0.55 8.60 8.33 2di4A1 GLU 494 HA 0.02 0.03 0.31 -0.75 4.29 3.90 2di4A1 GLU 494 HB2 0.01 0.15 0.17 -0.04 2.09 2.38 2di4A1 GLU 494 HB3 0.01 -0.07 0.14 -0.04 1.99 2.04 2di4A1 GLU 494 HG2 0.00 -0.01 -0.22 -0.04 2.34 2.07 2di4A1 GLU 494 HG3 0.00 -0.01 0.01 -0.04 2.34 2.31 2di4A1 ASN 495 H 0.03 0.20 -0.03 -0.55 8.53 8.18 2di4A1 ASN 495 HA 0.02 0.05 0.45 -0.75 4.76 4.52 2di4A1 ASN 495 HB2 0.01 0.02 0.12 -0.04 2.88 2.99 2di4A1 ASN 495 HB3 0.03 0.03 0.07 -0.04 2.79 2.88 2di4A1 ASN 495 HD21 0.00 0.01 -0.05 -0.04 7.03 6.95 2di4A1 ASN 495 HD22 0.01 0.02 -0.06 -0.04 7.74 7.67 2di4A1 ASP 496 H 0.10 0.11 -0.44 -0.55 8.40 7.62 2di4A1 ASP 496 HA 0.09 0.01 0.37 -0.75 4.63 4.35 2di4A1 ASP 496 HB2 0.16 0.05 0.24 -0.04 2.71 3.11 2di4A1 ASP 496 HB3 0.15 0.29 0.14 -0.04 2.70 3.24 2di4A1 LEU 497 H 0.05 0.70 0.09 -0.55 8.37 8.66 2di4A1 LEU 497 HA 0.01 0.01 0.42 -0.75 4.35 4.04 2di4A1 LEU 497 HB2 0.01 0.10 0.11 -0.04 1.64 1.81 2di4A1 LEU 497 HB3 -0.02 -0.04 0.00 -0.04 1.64 1.55 2di4A1 LEU 497 HG 0.02 0.08 0.03 -0.04 1.64 1.73 2di4A1 LEU 497 HD13 -0.03 -0.01 -0.05 -0.04 0.93 0.80 2di4A1 LEU 497 HD23 -0.07 -0.01 -0.01 -0.04 0.89 0.76 2di4A1 GLN 498 H 0.02 0.54 -0.14 -0.55 8.47 8.34 2di4A1 GLN 498 HA -0.01 0.01 0.50 -0.75 4.36 4.10 2di4A1 GLN 498 HB2 -0.00 0.01 0.08 -0.04 2.15 2.20 2di4A1 GLN 498 HB3 0.01 0.14 0.12 -0.04 2.02 2.25 2di4A1 GLN 498 HG2 -0.02 -0.07 0.05 -0.04 2.40 2.32 2di4A1 GLN 498 HG3 -0.02 -0.01 0.01 -0.04 2.39 2.33 2di4A1 GLN 498 HE21 -0.00 -0.01 -0.02 -0.04 6.97 6.89 2di4A1 GLN 498 HE22 -0.00 -0.02 -0.02 -0.04 7.69 7.61 2di4A1 ARG 499 H 0.03 0.44 -0.21 -0.55 8.46 8.16 2di4A1 ARG 499 HA 0.02 0.05 0.47 -0.75 4.34 4.12 2di4A1 ARG 499 HB2 0.04 0.12 0.19 -0.04 1.90 2.21 2di4A1 ARG 499 HB3 0.03 -0.05 -0.02 -0.04 1.80 1.72 2di4A1 ARG 499 HG2 0.01 -0.04 0.01 -0.04 1.67 1.61 2di4A1 ARG 499 HG3 0.02 0.06 0.03 -0.04 1.67 1.74 2di4A1 ARG 499 HD2 0.02 0.02 -0.11 -0.04 3.22 3.12 2di4A1 ARG 499 HD3 0.02 -0.02 -0.02 -0.04 3.22 3.15 2di4A1 ALA 500 H 0.04 0.58 0.02 -0.55 8.40 8.50 2di4A1 ALA 500 HA 0.05 -0.01 0.43 -0.75 4.34 4.06 2di4A1 ALA 500 HB3 0.05 0.04 0.10 -0.04 1.41 1.55 2di4A1 THR 501 H 0.02 0.57 -0.24 -0.55 8.28 8.08 2di4A1 THR 501 HA 0.04 -0.02 0.27 -0.75 4.39 3.93 2di4A1 THR 501 HB -0.01 0.08 0.14 -0.04 4.32 4.49 2di4A1 THR 501 HG23 -0.02 -0.02 -0.13 -0.04 1.22 1.02 2di4A1 ASP 502 H 0.01 0.56 -0.13 -0.55 8.40 8.29 2di4A1 ASP 502 HA 0.03 -0.00 0.46 -0.75 4.63 4.36 2di4A1 ASP 502 HB2 0.01 0.13 0.23 -0.04 2.71 3.05 2di4A1 ASP 502 HB3 0.02 -0.05 -0.01 -0.04 2.70 2.61 2di4A1 LEU 503 H 0.04 0.71 -0.14 -0.55 8.37 8.44 2di4A1 LEU 503 HA 0.07 -0.01 0.42 -0.75 4.35 4.08 2di4A1 LEU 503 HB2 0.06 0.28 0.22 -0.04 1.64 2.15 2di4A1 LEU 503 HB3 0.08 -0.02 0.04 -0.04 1.64 1.70 2di4A1 LEU 503 HG 0.06 0.01 0.01 -0.04 1.64 1.68 2di4A1 LEU 503 HD13 0.03 0.00 -0.06 -0.04 0.93 0.86 2di4A1 LEU 503 HD23 0.16 -0.03 -0.00 -0.04 0.89 0.98 2di4A1 ALA 504 H 0.06 0.73 0.02 -0.55 8.40 8.67 2di4A1 ALA 504 HA 0.05 -0.04 0.41 -0.75 4.34 4.01 2di4A1 ALA 504 HB3 0.08 0.01 0.11 -0.04 1.41 1.57 2di4A1 TYR 505 H 0.10 0.45 -0.47 -0.55 8.29 7.83 2di4A1 TYR 505 HA -0.07 -0.02 0.39 -0.75 4.56 4.10 2di4A1 TYR 505 HB2 -0.05 0.05 0.09 -0.04 3.06 3.11 2di4A1 TYR 505 HB3 -0.09 0.15 0.20 -0.04 2.98 3.20 2di4A1 TYR 505 HD2 -0.09 0.02 -0.07 -0.04 7.15 6.97 2di4A1 TYR 505 HE2 -0.07 -0.01 -0.06 -0.04 6.85 6.68 2di4A1 ARG 506 H -0.15 0.56 -0.10 -0.55 8.46 8.22 2di4A1 ARG 506 HA -0.65 0.02 0.48 -0.75 4.34 3.43 2di4A1 ARG 506 HB2 -0.64 0.15 0.20 -0.04 1.90 1.57 2di4A1 ARG 506 HB3 -2.00 -0.07 0.01 -0.04 1.80 -0.30 2di4A1 ARG 506 HG2 -0.19 -0.03 0.02 -0.04 1.67 1.42 2di4A1 ARG 506 HG3 -0.15 0.03 -0.01 -0.04 1.67 1.50 2di4A1 ARG 506 HD2 -0.29 -0.02 -0.02 -0.04 3.22 2.84 2di4A1 ARG 506 HD3 -0.46 -0.02 -0.00 -0.04 3.22 2.70 2di4A1 MET 507 H -0.16 0.56 -0.04 -0.55 8.47 8.28 2di4A1 MET 507 HA 0.36 -0.05 0.38 -0.75 4.52 4.45 2di4A1 MET 507 HB2 0.01 0.18 0.15 -0.04 2.15 2.44 2di4A1 MET 507 HB3 0.04 -0.05 -0.01 -0.04 2.03 1.97 2di4A1 MET 507 HG2 0.30 -0.08 -0.00 -0.04 2.63 2.81 2di4A1 MET 507 HG3 0.21 0.25 0.03 -0.04 2.56 3.01 2di4A1 MET 507 HE3 -0.50 -0.00 0.00 -0.04 2.10 1.56 2di4A1 VAL 508 H -0.18 0.43 -0.36 -0.55 8.24 7.58 2di4A1 VAL 508 HA -0.07 -0.03 0.38 -0.75 4.13 3.65 2di4A1 VAL 508 HB -0.19 0.08 0.10 -0.04 2.12 2.08 2di4A1 VAL 508 HG13 -0.06 -0.04 -0.01 -0.04 0.97 0.82 2di4A1 VAL 508 HG23 -0.02 0.05 -0.09 -0.04 0.95 0.85 2di4A1 SER 509 H -0.46 0.43 0.04 -0.55 8.46 7.92 2di4A1 SER 509 HA -0.23 0.19 0.66 -0.75 4.49 4.35 2di4A1 SER 509 HB2 -0.36 -0.13 0.12 -0.04 3.95 3.55 2di4A1 SER 509 HB3 -0.66 -0.07 0.04 -0.04 3.93 3.21 2di4A1 MET 510 H -0.49 0.47 0.08 -0.55 8.47 7.98 2di4A1 MET 510 HA -0.24 0.15 1.05 -0.75 4.52 4.72 2di4A1 MET 510 HB2 -1.23 0.02 0.15 -0.04 2.15 1.05 2di4A1 MET 510 HB3 -0.65 -0.05 -0.00 -0.04 2.03 1.29 2di4A1 MET 510 HG2 -0.24 0.08 -0.00 -0.04 2.63 2.43 2di4A1 MET 510 HG3 -0.40 -0.06 -0.14 -0.04 2.56 1.93 2di4A1 MET 510 HE3 -0.02 0.00 0.01 -0.04 2.10 2.04 2di4A1 TRP 511 H -0.32 0.41 0.16 -0.55 7.97 7.67 2di4A1 TRP 511 HA -0.03 0.12 0.70 -0.75 4.62 4.66 2di4A1 TRP 511 HB2 -0.05 0.00 0.08 -0.04 3.23 3.23 2di4A1 TRP 511 HB3 -0.03 -0.07 0.08 -0.04 3.23 3.18 2di4A1 TRP 511 HD1 -0.01 0.18 -0.24 -0.04 7.22 7.11 2di4A1 TRP 511 HE1 0.00 0.02 -0.09 -0.04 10.20 10.09 2di4A1 TRP 511 HE3 -0.05 -0.04 -0.13 -0.04 7.59 7.32 2di4A1 TRP 511 HZ2 0.00 0.02 -0.05 -0.04 7.44 7.37 2di4A1 TRP 511 HZ3 -0.05 -0.01 -0.05 -0.04 7.13 6.98 2di4A1 TRP 511 HH2 -0.04 -0.00 -0.04 -0.04 7.19 7.07 2di4A1 GLY 512 H 0.15 0.08 0.02 -0.55 8.43 8.12 2di4A1 GLY 512 HA2 0.03 0.42 0.30 -0.51 4.01 4.25 2di4A1 GLY 512 HA3 0.05 -0.08 0.27 -0.51 4.01 3.74 2di4A1 MET 513 H 0.07 0.86 -0.37 -0.55 8.47 8.49 2di4A1 MET 513 HA 0.04 0.08 0.14 -0.75 4.52 4.02 2di4A1 MET 513 HB2 0.11 0.23 0.03 -0.04 2.15 2.49 2di4A1 MET 513 HB3 -0.01 -0.08 0.11 -0.04 2.03 2.01 2di4A1 MET 513 HG2 0.00 -0.09 -0.01 -0.04 2.63 2.49 2di4A1 MET 513 HG3 0.09 -0.03 -0.18 -0.04 2.56 2.40 2di4A1 MET 513 HE3 -0.11 0.01 -0.06 -0.04 2.10 1.90 2di4A1 SER 514 H 0.02 0.33 -0.37 -0.55 8.46 7.89 2di4A1 SER 514 HA 0.04 0.10 0.84 -0.75 4.49 4.72 2di4A1 SER 514 HB2 0.02 0.06 -0.02 -0.04 3.95 3.97 2di4A1 SER 514 HB3 -0.01 0.17 0.07 -0.04 3.93 4.12 2di4A1 ASP 515 H 0.04 0.14 0.10 -0.55 8.40 8.13 2di4A1 ASP 515 HA 0.02 0.16 0.44 -0.75 4.63 4.49 2di4A1 ASP 515 HB2 0.03 -0.05 0.16 -0.04 2.71 2.81 2di4A1 ASP 515 HB3 0.02 0.05 -0.04 -0.04 2.70 2.69 2di4A1 LYS 516 H 0.02 0.01 -0.05 -0.55 8.42 7.85 2di4A1 LYS 516 HA 0.01 0.08 0.36 -0.75 4.32 4.02 2di4A1 LYS 516 HB2 0.02 -0.04 0.11 -0.04 1.87 1.92 2di4A1 LYS 516 HB3 0.01 -0.04 0.08 -0.04 1.79 1.80 2di4A1 LYS 516 HG2 0.01 0.03 -0.11 -0.04 1.46 1.35 2di4A1 LYS 516 HG3 0.01 0.02 0.03 -0.04 1.46 1.47 2di4A1 LYS 516 HD2 0.01 0.00 -0.01 -0.04 1.69 1.65 2di4A1 LYS 516 HD3 0.01 -0.02 0.00 -0.04 1.68 1.64 2di4A1 LYS 516 HE2 0.01 -0.02 -0.00 -0.04 2.99 2.94 2di4A1 LYS 516 HE3 0.01 -0.01 0.01 -0.04 2.99 2.95 2di4A1 VAL 517 H 0.00 -0.05 -0.24 -0.55 8.24 7.40 2di4A1 VAL 517 HA -0.01 0.01 0.27 -0.75 4.13 3.65 2di4A1 VAL 517 HB -0.02 0.01 0.09 -0.04 2.12 2.16 2di4A1 VAL 517 HG13 -0.04 0.05 -0.07 -0.04 0.97 0.86 2di4A1 VAL 517 HG23 -0.02 -0.05 -0.09 -0.04 0.95 0.75 2di4A1 GLY 518 H 0.00 0.39 -0.10 -0.55 8.43 8.17 2di4A1 GLY 518 HA2 0.01 0.05 0.35 -0.51 4.01 3.92 2di4A1 GLY 518 HA3 0.00 0.10 0.55 -0.51 4.01 4.16 2di4A1 PRO 519 HA 0.02 0.03 0.27 -0.51 4.44 4.25 2di4A1 PRO 519 HB2 0.02 0.01 0.20 -0.04 2.28 2.47 2di4A1 PRO 519 HB3 0.02 -0.01 0.15 -0.04 2.02 2.14 2di4A1 PRO 519 HG2 0.01 0.02 0.05 -0.04 2.03 2.07 2di4A1 PRO 519 HG3 0.01 0.00 0.10 -0.04 2.03 2.10 2di4A1 PRO 519 HD2 0.01 0.14 0.15 -0.04 3.68 3.93 2di4A1 PRO 519 HD3 0.01 0.10 0.22 -0.04 3.65 3.95 2di4A1 ILE 520 H -0.01 0.77 -0.50 -0.55 8.25 7.96 2di4A1 ILE 520 HA -0.01 -0.00 0.42 -0.75 4.18 3.83 2di4A1 ILE 520 HB -0.02 0.16 -0.09 -0.04 1.89 1.90 2di4A1 ILE 520 HG12 -0.00 -0.08 -0.19 -0.04 1.49 1.18 2di4A1 ILE 520 HG13 -0.01 0.05 -0.02 -0.04 1.21 1.19 2di4A1 ILE 520 HG23 -0.02 -0.04 -0.20 -0.04 0.93 0.63 2di4A1 ILE 520 HD13 -0.00 -0.02 -0.05 -0.04 0.88 0.77 2di4A1 ALA 521 H -0.02 0.13 0.10 -0.55 8.40 8.07 2di4A1 ALA 521 HA -0.07 0.32 0.81 -0.75 4.34 4.64 2di4A1 ALA 521 HB3 -0.02 0.01 -0.03 -0.04 1.41 1.33 2di4A1 ILE 522 H -0.11 0.59 0.24 -0.55 8.25 8.43 2di4A1 ILE 522 HA -0.04 -0.05 0.50 -0.75 4.18 3.84 2di4A1 ILE 522 HB -0.10 0.07 0.12 -0.04 1.89 1.94 2di4A1 ILE 522 HG12 -0.13 0.11 0.10 -0.04 1.49 1.53 2di4A1 ILE 522 HG13 -0.07 -0.07 -0.02 -0.04 1.21 1.00 2di4A1 ILE 522 HG23 -0.01 -0.02 -0.24 -0.04 0.93 0.63 2di4A1 ILE 522 HD13 -0.04 -0.02 -0.11 -0.04 0.88 0.67 2di4A1 ARG 523 H -0.02 0.10 0.20 -0.55 8.46 8.19 2di4A1 ARG 523 HA -0.01 0.03 0.49 -0.75 4.34 4.09 2di4A1 ARG 523 HB2 -0.01 0.01 0.29 -0.04 1.90 2.15 2di4A1 ARG 523 HB3 -0.00 0.05 0.14 -0.04 1.80 1.94 2di4A1 ARG 523 HG2 -0.00 -0.00 0.08 -0.04 1.67 1.71 2di4A1 ARG 523 HG3 -0.01 0.04 0.15 -0.04 1.67 1.82 2di4A1 ARG 523 HD2 -0.00 -0.03 0.06 -0.04 3.22 3.21 2di4A1 ARG 523 HD3 -0.00 0.01 0.10 -0.04 3.22 3.28 2di4A1 ARG 524 H -0.01 0.14 0.22 -0.55 8.46 8.25 2di4A1 ARG 524 HA 0.01 0.06 -0.12 -0.75 4.34 3.53 2di4A1 THR 535 HA -0.00 -0.14 0.23 -0.75 4.39 3.72 2di4A1 THR 535 HB -0.00 0.04 0.07 -0.04 4.32 4.39 2di4A1 THR 535 HG23 -0.01 0.05 -0.00 -0.04 1.22 1.21 2di4A1 ALA 536 H 0.02 -0.01 -0.03 -0.55 8.40 7.84 2di4A1 ALA 536 HA 0.02 0.20 0.32 -0.75 4.34 4.11 2di4A1 ALA 536 HB3 0.03 -0.04 -0.02 -0.04 1.41 1.35 2di4A1 VAL 537 H 0.00 0.41 0.18 -0.55 8.24 8.28 2di4A1 VAL 537 HA 0.00 0.10 0.96 -0.75 4.13 4.44 2di4A1 VAL 537 HB 0.00 0.03 0.15 -0.04 2.12 2.26 2di4A1 VAL 537 HG13 0.00 -0.04 -0.07 -0.04 0.97 0.82 2di4A1 VAL 537 HG23 0.00 0.10 -0.09 -0.04 0.95 0.92 2di4A1 ASP 538 H 0.00 0.17 0.07 -0.55 8.40 8.10 2di4A1 ASP 538 HA 0.00 0.02 0.29 -0.75 4.63 4.19 2di4A1 THR 539 H 0.00 0.06 -0.32 -0.55 8.28 7.47 2di4A1 THR 539 HA -0.00 0.14 0.76 -0.75 4.39 4.54 2di4A1 THR 539 HB 0.01 -0.03 -0.07 -0.04 4.32 4.19 2di4A1 THR 539 HG23 0.00 0.03 -0.05 -0.04 1.22 1.16 2di4A1 SER 540 H 0.00 0.13 0.13 -0.55 8.46 8.17 2di4A1 SER 540 HA 0.00 0.21 0.48 -0.75 4.49 4.43 2di4A1 SER 540 HB2 0.00 0.00 0.14 -0.04 3.95 4.06 2di4A1 SER 540 HB3 0.00 0.14 0.13 -0.04 3.93 4.16 2di4A1 PRO 541 HA 0.01 0.11 0.54 -0.51 4.44 4.58 2di4A1 PRO 541 HB2 0.00 0.01 0.03 -0.04 2.28 2.29 2di4A1 PRO 541 HB3 0.00 0.07 0.09 -0.04 2.02 2.14 2di4A1 PRO 541 HG2 0.00 0.07 0.09 -0.04 2.03 2.15 2di4A1 PRO 541 HG3 0.00 0.10 0.10 -0.04 2.03 2.19 2di4A1 PRO 541 HD2 0.00 0.07 0.23 -0.04 3.68 3.95 2di4A1 PRO 541 HD3 0.00 0.24 0.21 -0.04 3.65 4.06 2di4A1 ASP 542 H 0.00 0.14 -0.17 -0.55 8.40 7.83 2di4A1 ASP 542 HA 0.00 0.10 0.40 -0.75 4.63 4.37 2di4A1 ASP 542 HB2 0.00 -0.03 0.05 -0.04 2.71 2.69 2di4A1 ASP 542 HB3 0.00 0.06 -0.05 -0.04 2.70 2.68 2di4A1 LEU 543 H 0.00 0.12 -0.29 -0.55 8.37 7.65 2di4A1 LEU 543 HA -0.00 0.09 0.38 -0.75 4.35 4.07 2di4A1 LEU 543 HB2 -0.00 -0.09 0.12 -0.04 1.64 1.63 2di4A1 LEU 543 HB3 -0.00 0.07 -0.04 -0.04 1.64 1.62 2di4A1 LEU 543 HG -0.01 0.01 0.02 -0.04 1.64 1.62 2di4A1 LEU 543 HD13 -0.01 0.01 -0.01 -0.04 0.93 0.88 2di4A1 LEU 543 HD23 -0.02 0.01 -0.02 -0.04 0.89 0.82 2di4A1 LEU 544 H 0.01 0.42 -0.19 -0.55 8.37 8.07 2di4A1 LEU 544 HA 0.04 0.04 0.32 -0.75 4.35 3.99 2di4A1 LEU 544 HB2 0.02 0.09 0.09 -0.04 1.64 1.80 2di4A1 LEU 544 HB3 0.03 -0.02 0.01 -0.04 1.64 1.62 2di4A1 LEU 544 HG 0.01 0.17 -0.08 -0.04 1.64 1.71 2di4A1 LEU 544 HD13 0.01 -0.01 -0.05 -0.04 0.93 0.84 2di4A1 LEU 544 HD23 0.04 -0.01 -0.07 -0.04 0.89 0.81 2di4A1 ARG 545 H 0.01 0.49 -0.25 -0.55 8.46 8.16 2di4A1 ARG 545 HA 0.02 0.00 0.44 -0.75 4.34 4.05 2di4A1 ARG 545 HB2 0.01 0.03 0.09 -0.04 1.90 1.99 2di4A1 ARG 545 HB3 0.01 0.16 0.14 -0.04 1.80 2.06 2di4A1 ARG 545 HG2 0.01 -0.02 -0.19 -0.04 1.67 1.43 2di4A1 ARG 545 HG3 0.01 -0.03 0.02 -0.04 1.67 1.63 2di4A1 ARG 545 HD2 0.01 -0.01 -0.03 -0.04 3.22 3.14 2di4A1 ARG 545 HD3 0.01 -0.01 -0.02 -0.04 3.22 3.16 2di4A1 GLU 546 H 0.01 0.49 -0.12 -0.55 8.60 8.44 2di4A1 GLU 546 HA 0.01 -0.01 0.44 -0.75 4.29 3.98 2di4A1 GLU 546 HB2 -0.00 0.15 0.19 -0.04 2.09 2.38 2di4A1 GLU 546 HB3 -0.00 -0.05 -0.04 -0.04 1.99 1.86 2di4A1 GLU 546 HG2 0.00 -0.06 0.02 -0.04 2.34 2.27 2di4A1 GLU 546 HG3 0.00 0.13 0.04 -0.04 2.34 2.47 2di4A1 ILE 547 H 0.01 0.63 -0.14 -0.55 8.25 8.19 2di4A1 ILE 547 HA -0.02 -0.01 0.36 -0.75 4.18 3.77 2di4A1 ILE 547 HB 0.04 0.13 0.17 -0.04 1.89 2.19 2di4A1 ILE 547 HG12 -0.10 0.02 -0.06 -0.04 1.49 1.31 2di4A1 ILE 547 HG13 -0.03 0.07 0.01 -0.04 1.21 1.22 2di4A1 ILE 547 HG23 0.00 -0.02 -0.12 -0.04 0.93 0.75 2di4A1 ILE 547 HD13 -0.04 -0.03 -0.13 -0.04 0.88 0.65 2di4A1 ASP 548 H 0.04 0.68 -0.06 -0.55 8.40 8.51 2di4A1 ASP 548 HA 0.07 -0.01 0.38 -0.75 4.63 4.32 2di4A1 ASP 548 HB2 0.03 0.09 0.20 -0.04 2.71 2.98 2di4A1 ASP 548 HB3 0.02 -0.05 0.00 -0.04 2.70 2.63 2di4A1 GLU 549 H 0.02 0.65 -0.11 -0.55 8.60 8.62 2di4A1 GLU 549 HA 0.02 -0.01 0.46 -0.75 4.29 4.00 2di4A1 GLU 549 HB2 0.02 0.18 0.20 -0.04 2.09 2.44 2di4A1 GLU 549 HB3 0.02 -0.07 0.02 -0.04 1.99 1.92 2di4A1 GLU 549 HG2 0.01 -0.06 0.04 -0.04 2.34 2.29 2di4A1 GLU 549 HG3 0.01 0.09 0.09 -0.04 2.34 2.49 2di4A1 GLU 550 H 0.02 0.57 -0.15 -0.55 8.60 8.50 2di4A1 GLU 550 HA 0.03 -0.02 0.47 -0.75 4.29 4.02 2di4A1 GLU 550 HB2 0.01 0.16 0.17 -0.04 2.09 2.38 2di4A1 GLU 550 HB3 0.02 -0.06 0.02 -0.04 1.99 1.93 2di4A1 GLU 550 HG2 0.01 0.16 0.06 -0.04 2.34 2.53 2di4A1 GLU 550 HG3 0.01 -0.09 0.01 -0.04 2.34 2.23 2di4A1 VAL 551 H 0.04 0.75 0.00 -0.55 8.24 8.49 2di4A1 VAL 551 HA 0.06 0.00 0.47 -0.75 4.13 3.90 2di4A1 VAL 551 HB 0.08 0.11 0.17 -0.04 2.12 2.43 2di4A1 VAL 551 HG13 0.07 -0.03 -0.11 -0.04 0.97 0.86 2di4A1 VAL 551 HG23 0.14 0.03 -0.11 -0.04 0.95 0.97 2di4A1 LYS 552 H 0.04 0.73 -0.12 -0.55 8.42 8.52 2di4A1 LYS 552 HA 0.03 -0.05 0.34 -0.75 4.32 3.88 2di4A1 LYS 552 HB2 0.02 0.03 0.11 -0.04 1.87 1.99 2di4A1 LYS 552 HB3 0.02 0.14 0.16 -0.04 1.79 2.08 2di4A1 LYS 552 HG2 0.02 -0.01 -0.11 -0.04 1.46 1.32 2di4A1 LYS 552 HG3 0.01 -0.08 0.08 -0.04 1.46 1.43 2di4A1 LYS 552 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.64 2di4A1 LYS 552 HD3 0.01 0.02 -0.01 -0.04 1.68 1.65 2di4A1 LYS 552 HE2 0.01 -0.00 -0.02 -0.04 2.99 2.94 2di4A1 LYS 552 HE3 0.01 0.00 -0.02 -0.04 2.99 2.94 2di4A1 ARG 553 H 0.04 0.47 -0.19 -0.55 8.46 8.23 2di4A1 ARG 553 HA 0.03 -0.00 0.48 -0.75 4.34 4.10 2di4A1 ARG 553 HB2 0.04 0.13 0.18 -0.04 1.90 2.20 2di4A1 ARG 553 HB3 0.05 0.02 0.14 -0.04 1.80 1.97 2di4A1 ARG 553 HG2 0.03 -0.03 -0.03 -0.04 1.67 1.60 2di4A1 ARG 553 HG3 0.03 -0.02 0.06 -0.04 1.67 1.70 2di4A1 ARG 553 HD2 0.03 -0.04 0.01 -0.04 3.22 3.19 2di4A1 ARG 553 HD3 0.02 -0.01 0.00 -0.04 3.22 3.19 2di4A1 ILE 554 H 0.08 0.63 0.04 -0.55 8.25 8.45 2di4A1 ILE 554 HA 0.13 -0.02 0.41 -0.75 4.18 3.94 2di4A1 ILE 554 HB 0.12 0.15 0.21 -0.04 1.89 2.32 2di4A1 ILE 554 HG12 0.33 -0.06 0.08 -0.04 1.49 1.80 2di4A1 ILE 554 HG13 0.13 0.10 0.15 -0.04 1.21 1.55 2di4A1 ILE 554 HG23 0.30 -0.03 -0.09 -0.04 0.93 1.07 2di4A1 ILE 554 HD13 0.07 -0.01 0.00 -0.04 0.88 0.91 2di4A1 ILE 555 H 0.07 0.54 -0.24 -0.55 8.25 8.07 2di4A1 ILE 555 HA 0.08 -0.01 0.32 -0.75 4.18 3.83 2di4A1 ILE 555 HB 0.03 0.11 0.09 -0.04 1.89 2.07 2di4A1 ILE 555 HG12 0.06 -0.06 -0.09 -0.04 1.49 1.36 2di4A1 ILE 555 HG13 0.07 0.05 -0.00 -0.04 1.21 1.29 2di4A1 ILE 555 HG23 0.00 -0.01 -0.12 -0.04 0.93 0.76 2di4A1 ILE 555 HD13 0.03 0.00 -0.13 -0.04 0.88 0.74 2di4A1 THR 556 H 0.05 0.64 0.03 -0.55 8.28 8.45 2di4A1 THR 556 HA 0.10 -0.03 0.44 -0.75 4.39 4.15 2di4A1 THR 556 HB 0.04 0.13 0.22 -0.04 4.32 4.67 2di4A1 THR 556 HG23 0.05 -0.02 -0.09 -0.04 1.22 1.11 2di4A1 GLU 557 H 0.04 0.67 -0.19 -0.55 8.60 8.56 2di4A1 GLU 557 HA -0.00 -0.01 0.41 -0.75 4.29 3.94 2di4A1 GLN 558 H 0.03 0.63 0.01 -0.55 8.47 8.60 2di4A1 GLN 558 HA -0.02 -0.01 0.40 -0.75 4.36 3.98 2di4A1 GLN 558 HB2 0.08 0.08 0.12 -0.04 2.15 2.38 2di4A1 GLN 558 HB3 0.06 -0.08 0.01 -0.04 2.02 1.97 2di4A1 GLN 558 HG2 -0.01 0.21 0.15 -0.04 2.40 2.71 2di4A1 GLN 558 HG3 0.13 -0.04 0.09 -0.04 2.39 2.53 2di4A1 GLN 558 HE21 -0.35 -0.02 -0.04 -0.04 6.97 6.52 2di4A1 GLN 558 HE22 -0.41 0.03 -0.02 -0.04 7.69 7.25 2di4A1 TYR 559 H 0.16 0.83 -0.12 -0.55 8.29 8.61 2di4A1 TYR 559 HA -0.00 -0.02 0.37 -0.75 4.56 4.15 2di4A1 TYR 559 HB2 0.01 0.04 0.05 -0.04 3.06 3.12 2di4A1 TYR 559 HB3 0.00 0.09 0.11 -0.04 2.98 3.14 2di4A1 TYR 559 HD2 -0.00 0.02 -0.03 -0.04 7.15 7.09 2di4A1 TYR 559 HE2 -0.00 -0.03 -0.10 -0.04 6.85 6.67 2di4A1 GLU 560 H 0.06 0.62 -0.10 -0.55 8.60 8.63 2di4A1 GLU 560 HA -0.16 -0.03 0.46 -0.75 4.29 3.81 2di4A1 GLU 560 HB2 0.01 0.26 0.22 -0.04 2.09 2.54 2di4A1 GLU 560 HB3 -0.03 0.02 0.02 -0.04 1.99 1.95 2di4A1 GLU 560 HG2 -0.01 -0.02 0.02 -0.04 2.34 2.29 2di4A1 GLU 560 HG3 -0.05 -0.05 0.07 -0.04 2.34 2.27 2di4A1 LYS 561 H -0.04 0.46 -0.22 -0.55 8.42 8.07 2di4A1 LYS 561 HA -0.05 -0.00 0.44 -0.75 4.32 3.95 2di4A1 LYS 561 HB2 -0.05 0.03 0.11 -0.04 1.87 1.93 2di4A1 LYS 561 HB3 -0.03 0.14 0.22 -0.04 1.79 2.08 2di4A1 LYS 561 HG2 -0.01 0.00 -0.15 -0.04 1.46 1.26 2di4A1 LYS 561 HG3 -0.03 -0.03 0.01 -0.04 1.46 1.37 2di4A1 LYS 561 HD2 -0.05 -0.01 -0.02 -0.04 1.69 1.57 2di4A1 LYS 561 HD3 -0.04 -0.02 -0.01 -0.04 1.68 1.56 2di4A1 LYS 561 HE2 0.00 0.01 -0.04 -0.04 2.99 2.92 2di4A1 LYS 561 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.92 2di4A1 ALA 562 H -0.05 0.70 0.01 -0.55 8.40 8.51 2di4A1 ALA 562 HA -0.02 -0.00 0.39 -0.75 4.34 3.95 2di4A1 ALA 562 HB3 -0.05 0.03 0.06 -0.04 1.41 1.41 2di4A1 LYS 563 H -0.28 0.59 -0.10 -0.55 8.42 8.07 2di4A1 LYS 563 HA -0.14 0.01 0.40 -0.75 4.32 3.83 2di4A1 LYS 563 HB2 -0.28 0.12 0.17 -0.04 1.87 1.84 2di4A1 LYS 563 HB3 -0.17 -0.03 -0.03 -0.04 1.79 1.52 2di4A1 LYS 563 HG2 -0.25 0.00 0.06 -0.04 1.46 1.24 2di4A1 LYS 563 HG3 -0.67 -0.04 0.08 -0.04 1.46 0.79 2di4A1 LYS 563 HD2 -0.71 -0.05 -0.06 -0.04 1.69 0.82 2di4A1 LYS 563 HD3 -0.67 0.05 -0.12 -0.04 1.68 0.90 2di4A1 LYS 563 HE2 -0.14 0.03 -0.03 -0.04 2.99 2.81 2di4A1 LYS 563 HE3 -0.08 -0.02 -0.06 -0.04 2.99 2.78 2di4A1 ALA 564 H -0.11 0.62 -0.06 -0.55 8.40 8.30 2di4A1 ALA 564 HA -0.09 -0.04 0.44 -0.75 4.34 3.90 2di4A1 ALA 564 HB3 -0.07 0.04 0.13 -0.04 1.41 1.48 2di4A1 ILE 565 H -0.05 0.51 -0.30 -0.55 8.25 7.87 2di4A1 ILE 565 HA -0.10 0.02 0.38 -0.75 4.18 3.73 2di4A1 ILE 565 HB 0.04 0.14 0.11 -0.04 1.89 2.14 2di4A1 ILE 565 HG12 0.04 -0.04 -0.03 -0.04 1.49 1.41 2di4A1 ILE 565 HG13 -0.01 0.13 0.01 -0.04 1.21 1.30 2di4A1 ILE 565 HG23 0.26 -0.01 -0.17 -0.04 0.93 0.97 2di4A1 ILE 565 HD13 0.04 -0.03 -0.11 -0.04 0.88 0.75 2di4A1 VAL 566 H -0.00 0.50 -0.07 -0.55 8.24 8.11 2di4A1 VAL 566 HA 0.15 0.03 0.32 -0.75 4.13 3.88 2di4A1 VAL 566 HB 0.00 0.09 0.09 -0.04 2.12 2.26 2di4A1 VAL 566 HG13 0.18 -0.02 -0.13 -0.04 0.97 0.97 2di4A1 VAL 566 HG23 0.05 0.06 -0.05 -0.04 0.95 0.97 2di4A1 GLU 567 H -0.06 0.74 -0.09 -0.55 8.60 8.65 2di4A1 GLU 567 HA -0.12 -0.01 0.41 -0.75 4.29 3.82 2di4A1 GLU 567 HB2 -0.09 0.13 0.11 -0.04 2.09 2.20 2di4A1 GLU 567 HB3 -0.10 0.10 0.15 -0.04 1.99 2.10 2di4A1 GLU 567 HG2 -0.08 -0.04 0.00 -0.04 2.34 2.18 2di4A1 GLU 567 HG3 -0.10 -0.02 -0.02 -0.04 2.34 2.15 2di4A1 GLU 568 H -0.15 0.68 -0.08 -0.55 8.60 8.50 2di4A1 GLU 568 HA -0.18 -0.03 0.34 -0.75 4.29 3.66 2di4A1 GLU 568 HB2 -0.23 0.05 0.16 -0.04 2.09 2.02 2di4A1 GLU 568 HB3 -0.54 0.08 0.11 -0.04 1.99 1.60 2di4A1 GLU 568 HG2 -0.35 -0.04 0.01 -0.04 2.34 1.92 2di4A1 GLU 568 HG3 -0.62 0.00 -0.03 -0.04 2.34 1.65 2di4A1 TYR 569 H -0.03 0.40 -0.59 -0.55 8.29 7.52 2di4A1 TYR 569 HA -0.04 0.12 0.90 -0.75 4.56 4.78 2di4A1 TYR 569 HB2 0.16 0.11 0.07 -0.04 3.06 3.35 2di4A1 TYR 569 HB3 0.18 -0.14 0.14 -0.04 2.98 3.13 2di4A1 TYR 569 HD2 0.07 0.02 -0.04 -0.04 7.15 7.16 2di4A1 TYR 569 HE2 0.07 -0.02 -0.06 -0.04 6.85 6.81 2di4A1 LYS 570 H -0.04 0.49 -0.19 -0.55 8.42 8.13 2di4A1 LYS 570 HA 0.01 0.05 0.38 -0.75 4.32 4.01 2di4A1 LYS 570 HB2 -0.15 0.25 0.25 -0.04 1.87 2.18 2di4A1 LYS 570 HB3 -0.13 -0.09 0.11 -0.04 1.79 1.64 2di4A1 LYS 570 HG2 -0.38 -0.08 -0.04 -0.04 1.46 0.91 2di4A1 LYS 570 HG3 -0.67 -0.01 0.01 -0.04 1.46 0.75 2di4A1 LYS 570 HD2 -0.33 0.01 0.01 -0.04 1.69 1.34 2di4A1 LYS 570 HD3 -0.24 -0.03 0.01 -0.04 1.68 1.37 2di4A1 LYS 570 HE2 -0.44 -0.06 -0.02 -0.04 2.99 2.44 2di4A1 LYS 570 HE3 -1.05 -0.02 -0.10 -0.04 2.99 1.78 2di4A1 GLU 571 H -0.07 0.17 -0.14 -0.55 8.60 8.01 2di4A1 GLU 571 HA -0.07 0.02 0.28 -0.75 4.29 3.76 2di4A1 PRO 572 HA -1.44 0.03 0.37 -0.51 4.44 2.90 2di4A1 PRO 572 HB2 -1.99 0.02 -0.08 -0.04 2.28 0.19 2di4A1 PRO 572 HB3 -1.44 0.05 0.08 -0.04 2.02 0.66 2di4A1 PRO 572 HG2 -0.57 0.18 0.01 -0.04 2.03 1.61 2di4A1 PRO 572 HG3 -0.57 0.07 0.04 -0.04 2.03 1.53 2di4A1 PRO 572 HD2 -0.17 -0.02 -0.18 -0.04 3.68 3.27 2di4A1 PRO 572 HD3 -0.36 0.13 0.11 -0.04 3.65 3.49 2di4A1 LEU 573 H -0.15 0.46 -0.51 -0.55 8.37 7.62 2di4A1 LEU 573 HA 0.02 -0.01 0.46 -0.75 4.35 4.06 2di4A1 LEU 573 HB2 0.19 0.47 0.15 -0.04 1.64 2.41 2di4A1 LEU 573 HB3 0.27 0.01 0.00 -0.04 1.64 1.88 2di4A1 LEU 573 HG 0.34 0.01 -0.02 -0.04 1.64 1.92 2di4A1 LEU 573 HD13 0.24 0.01 -0.11 -0.04 0.93 1.03 2di4A1 LEU 573 HD23 0.09 -0.02 -0.04 -0.04 0.89 0.88 2di4A1 LYS 574 H 0.03 0.65 0.04 -0.55 8.42 8.59 2di4A1 LYS 574 HA 0.09 -0.01 0.46 -0.75 4.32 4.11 2di4A1 LYS 574 HB2 0.02 0.25 0.24 -0.04 1.87 2.34 2di4A1 LYS 574 HB3 0.05 -0.07 -0.01 -0.04 1.79 1.72 2di4A1 LYS 574 HG2 0.21 -0.06 0.05 -0.04 1.46 1.61 2di4A1 LYS 574 HG3 0.33 0.06 0.06 -0.04 1.46 1.87 2di4A1 LYS 574 HD2 0.04 -0.03 0.00 -0.04 1.69 1.66 2di4A1 LYS 574 HD3 0.06 -0.02 -0.00 -0.04 1.68 1.67 2di4A1 LYS 574 HE2 -0.11 0.01 -0.09 -0.04 2.99 2.76 2di4A1 LYS 574 HE3 -0.02 0.09 -0.10 -0.04 2.99 2.91 2di4A1 ALA 575 H -0.12 0.39 -0.26 -0.55 8.40 7.86 2di4A1 ALA 575 HA 0.00 -0.02 0.29 -0.75 4.34 3.86 2di4A1 ALA 575 HB3 -0.03 0.06 0.08 -0.04 1.41 1.48 2di4A1 VAL 576 H -0.14 0.44 -0.22 -0.55 8.24 7.77 2di4A1 VAL 576 HA -0.12 -0.01 0.44 -0.75 4.13 3.67 2di4A1 VAL 576 HB -0.24 0.19 0.19 -0.04 2.12 2.22 2di4A1 VAL 576 HG13 -0.34 -0.04 -0.13 -0.04 0.97 0.43 2di4A1 VAL 576 HG23 -0.63 0.05 0.07 -0.04 0.95 0.40 2di4A1 VAL 577 H -0.06 0.68 -0.14 -0.55 8.24 8.17 2di4A1 VAL 577 HA -0.02 -0.05 0.29 -0.75 4.13 3.60 2di4A1 VAL 577 HB -0.04 0.16 0.20 -0.04 2.12 2.40 2di4A1 VAL 577 HG13 -0.04 -0.03 -0.10 -0.04 0.97 0.75 2di4A1 VAL 577 HG23 -0.15 0.06 -0.07 -0.04 0.95 0.75 2di4A1 LYS 578 H -0.01 0.70 -0.08 -0.55 8.42 8.47 2di4A1 LYS 578 HA 0.01 -0.01 0.41 -0.75 4.32 3.98 2di4A1 LYS 579 H -0.00 0.52 -0.13 -0.55 8.42 8.25 2di4A1 LYS 579 HA 0.01 0.01 0.48 -0.75 4.32 4.07 2di4A1 LEU 580 H 0.01 0.49 -0.28 -0.55 8.37 8.03 2di4A1 LEU 580 HA 0.03 -0.05 0.24 -0.75 4.35 3.82 2di4A1 LEU 580 HB2 0.02 0.15 0.08 -0.04 1.64 1.85 2di4A1 LEU 580 HB3 0.03 0.03 0.02 -0.04 1.64 1.67 2di4A1 LEU 580 HG 0.07 -0.04 -0.14 -0.04 1.64 1.49 2di4A1 LEU 580 HD13 0.07 -0.02 -0.13 -0.04 0.93 0.81 2di4A1 LEU 580 HD23 0.05 -0.02 -0.29 -0.04 0.89 0.59 2di4A1 LEU 581 H 0.02 0.77 0.02 -0.55 8.37 8.63 2di4A1 LEU 581 HA 0.02 -0.01 0.36 -0.75 4.35 3.97 2di4A1 LEU 581 HB2 0.02 0.13 0.14 -0.04 1.64 1.88 2di4A1 LEU 581 HB3 0.02 -0.05 -0.02 -0.04 1.64 1.55 2di4A1 LEU 581 HG 0.02 0.01 0.05 -0.04 1.64 1.68 2di4A1 LEU 581 HD13 0.03 -0.02 -0.05 -0.04 0.93 0.85 2di4A1 LEU 581 HD23 0.03 -0.02 -0.11 -0.04 0.89 0.75 2di4A1 GLU 582 H 0.02 0.37 -0.40 -0.55 8.60 8.03 2di4A1 GLU 582 HA 0.01 0.01 0.49 -0.75 4.29 4.05 2di4A1 GLU 582 HB2 0.01 0.02 0.10 -0.04 2.09 2.19 2di4A1 GLU 582 HB3 0.02 0.05 0.20 -0.04 1.99 2.21 2di4A1 GLU 582 HG2 0.01 0.01 -0.21 -0.04 2.34 2.11 2di4A1 GLU 582 HG3 0.01 -0.05 0.02 -0.04 2.34 2.28 2di4A1 LYS 583 H 0.02 0.66 0.04 -0.55 8.42 8.58 2di4A1 LYS 583 HA 0.02 0.17 0.74 -0.75 4.32 4.49 2di4A1 GLU 584 H 0.02 0.51 -0.19 -0.55 8.60 8.40 2di4A1 GLU 584 HA 0.02 0.06 0.37 -0.75 4.29 3.99 2di4A1 THR 585 H 0.02 0.41 -0.64 -0.55 8.28 7.53 2di4A1 THR 585 HA 0.04 0.10 0.46 -0.75 4.39 4.23 2di4A1 THR 585 HB 0.02 -0.00 0.04 -0.04 4.32 4.34 2di4A1 THR 585 HG23 0.03 -0.01 -0.23 -0.04 1.22 0.97 2di4A1 ILE 586 H 0.06 0.82 0.27 -0.55 8.25 8.85 2di4A1 ILE 586 HA 0.05 0.13 0.87 -0.75 4.18 4.48 2di4A1 ILE 586 HB 0.11 0.04 0.01 -0.04 1.89 2.00 2di4A1 ILE 586 HG12 0.05 0.05 -0.21 -0.04 1.49 1.33 2di4A1 ILE 586 HG13 0.05 -0.04 -0.34 -0.04 1.21 0.85 2di4A1 ILE 586 HG23 0.11 0.03 -0.04 -0.04 0.93 0.99 2di4A1 ILE 586 HD13 0.04 -0.02 -0.21 -0.04 0.88 0.65 2di4A1 THR 587 H 0.06 0.12 0.17 -0.55 8.28 8.08 2di4A1 THR 587 HA 0.05 0.21 0.86 -0.75 4.39 4.76 2di4A1 THR 587 HB 0.03 -0.09 0.10 -0.04 4.32 4.32 2di4A1 THR 587 HG23 0.03 0.06 -0.01 -0.04 1.22 1.26 2di4A1 CYS 588 H 0.03 0.32 0.07 -0.55 8.50 8.37 2di4A1 CYS 588 HA -0.02 0.09 0.33 -0.75 4.58 4.23 2di4A1 CYS 588 HB2 -0.22 0.12 0.08 -0.04 2.97 2.91 2di4A1 CYS 588 HB3 -0.01 0.09 0.14 -0.04 2.97 3.15 2di4A1 GLU 589 H 0.02 0.07 -0.26 -0.55 8.60 7.89 2di4A1 GLU 589 HA 0.02 0.11 0.33 -0.75 4.29 4.00 2di4A1 GLU 589 HB2 0.03 -0.08 0.07 -0.04 2.09 2.07 2di4A1 GLU 589 HB3 0.03 0.08 -0.05 -0.04 1.99 2.01 2di4A1 GLU 589 HG2 0.02 0.06 0.01 -0.04 2.34 2.38 2di4A1 GLU 589 HG3 0.01 0.05 0.02 -0.04 2.34 2.38 2di4A1 GLU 590 H 0.06 0.09 -0.14 -0.55 8.60 8.06 2di4A1 GLU 590 HA 0.06 0.06 0.43 -0.75 4.29 4.09 2di4A1 GLU 590 HB2 0.08 0.05 0.15 -0.04 2.09 2.33 2di4A1 GLU 590 HB3 0.05 0.06 0.03 -0.04 1.99 2.09 2di4A1 GLU 590 HG2 0.04 0.05 0.05 -0.04 2.34 2.44 2di4A1 GLU 590 HG3 0.04 -0.10 0.08 -0.04 2.34 2.33 2di4A1 PHE 591 H 0.20 0.36 -0.23 -0.55 8.34 8.12 2di4A1 PHE 591 HA 0.06 0.02 0.37 -0.75 4.62 4.31 2di4A1 PHE 591 HB2 -0.02 -0.03 0.03 -0.04 3.15 3.09 2di4A1 PHE 591 HB3 -0.09 0.17 0.15 -0.04 3.06 3.25 2di4A1 PHE 591 HD2 -0.19 -0.00 -0.26 -0.04 7.28 6.78 2di4A1 PHE 591 HE2 -0.59 0.01 -0.05 -0.04 7.38 6.70 2di4A1 PHE 591 HZ -0.12 0.08 -0.03 -0.04 7.32 7.21 2di4A1 VAL 592 H 0.15 0.67 -0.04 -0.55 8.24 8.47 2di4A1 VAL 592 HA 0.14 0.04 0.49 -0.75 4.13 4.05 2di4A1 VAL 592 HB 0.04 0.06 0.11 -0.04 2.12 2.29 2di4A1 VAL 592 HG13 0.03 -0.02 -0.05 -0.04 0.97 0.89 2di4A1 VAL 592 HG23 -0.06 0.05 -0.03 -0.04 0.95 0.87 2di4A1 GLU 593 H 0.09 0.58 -0.11 -0.55 8.60 8.62 2di4A1 GLU 593 HA 0.07 -0.01 0.41 -0.75 4.29 4.01 2di4A1 GLU 593 HB2 0.06 0.12 0.27 -0.04 2.09 2.51 2di4A1 GLU 593 HB3 0.05 -0.04 0.01 -0.04 1.99 1.97 2di4A1 GLU 593 HG2 0.04 -0.03 0.02 -0.04 2.34 2.33 2di4A1 GLU 593 HG3 0.05 0.16 -0.03 -0.04 2.34 2.47 2di4A1 VAL 594 H 0.10 0.52 -0.19 -0.55 8.24 8.13 2di4A1 VAL 594 HA 0.10 0.01 0.45 -0.75 4.13 3.94 2di4A1 VAL 594 HB 0.05 0.16 0.12 -0.04 2.12 2.41 2di4A1 VAL 594 HG13 -0.02 -0.03 -0.06 -0.04 0.97 0.82 2di4A1 VAL 594 HG23 0.02 0.05 -0.01 -0.04 0.95 0.97 2di4A1 PHE 595 H 0.32 0.32 -0.21 -0.55 8.34 8.21 2di4A1 PHE 595 HA -0.00 -0.01 0.46 -0.75 4.62 4.31 2di4A1 PHE 595 HB2 0.03 0.05 0.24 -0.04 3.15 3.43 2di4A1 PHE 595 HB3 -0.04 0.04 0.03 -0.04 3.06 3.06 2di4A1 PHE 595 HD2 -0.26 0.07 -0.01 -0.04 7.28 7.04 2di4A1 PHE 595 HE2 -0.56 0.00 -0.11 -0.04 7.38 6.66 2di4A1 PHE 595 HZ -0.04 0.04 -0.09 -0.04 7.32 7.19 2di4A1 LYS 596 H 0.15 0.73 0.06 -0.55 8.42 8.81 2di4A1 LYS 596 HA 0.08 0.14 0.47 -0.75 4.32 4.25 2di4A1 LEU 597 H 0.09 0.38 -0.32 -0.55 8.37 7.97 2di4A1 LEU 597 HA -0.00 0.00 0.45 -0.75 4.35 4.04 2di4A1 LEU 597 HB2 0.08 0.22 0.18 -0.04 1.64 2.09 2di4A1 LEU 597 HB3 -0.06 -0.08 0.05 -0.04 1.64 1.51 2di4A1 LEU 597 HG 0.05 0.54 0.21 -0.04 1.64 2.39 2di4A1 LEU 597 HD13 0.03 -0.05 -0.01 -0.04 0.93 0.85 2di4A1 LEU 597 HD23 0.00 -0.04 0.01 -0.04 0.89 0.82 2di4A1 TYR 598 H 0.20 0.37 -0.16 -0.55 8.29 8.15 2di4A1 TYR 598 HA -0.06 0.06 0.63 -0.75 4.56 4.44 2di4A1 TYR 598 HB2 -0.24 0.08 0.18 -0.04 3.06 3.04 2di4A1 TYR 598 HB3 -0.13 -0.05 0.11 -0.04 2.98 2.87 2di4A1 TYR 598 HD2 -0.12 0.20 0.07 -0.04 7.15 7.25 2di4A1 TYR 598 HE2 -0.08 -0.03 -0.04 -0.04 6.85 6.65 2di4A1 GLY 599 H 0.06 0.31 -0.54 -0.55 8.43 7.72 2di4A1 GLY 599 HA2 0.04 0.04 0.25 -0.51 4.01 3.83 2di4A1 GLY 599 HA3 0.04 0.07 0.68 -0.51 4.01 4.30 2di4A1 ILE 600 H 0.08 0.52 0.04 -0.55 8.25 8.34 2di4A1 ILE 600 HA 0.09 0.12 0.85 -0.75 4.18 4.49 2di4A1 GLU 601 H 0.06 0.19 0.03 -0.55 8.60 8.34 2di4A1 GLU 601 HA 0.05 0.12 0.81 -0.75 4.29 4.51 2di4A1 LEU 602 H 0.03 0.16 -0.06 -0.55 8.37 7.95 2di4A1 LEU 602 HA -0.05 0.08 0.50 -0.75 4.35 4.14 2di4A1 LEU 602 HB2 -0.08 -0.06 0.03 -0.04 1.64 1.49 2di4A1 LEU 602 HB3 -0.16 0.12 0.02 -0.04 1.64 1.57 2di4A1 LEU 602 HG -0.02 -0.01 -0.08 -0.04 1.64 1.49 2di4A1 LEU 602 HD13 -0.63 -0.02 -0.08 -0.04 0.93 0.16 2di4A1 LEU 602 HD23 -0.22 0.00 -0.18 -0.04 0.89 0.46 2di4A1 LYS 603 H -0.06 0.41 0.20 -0.55 8.42 8.41 2di4A1 LYS 603 HA -0.02 -0.01 0.46 -0.75 4.32 3.99 2di4A1 ASP 604 H -0.02 0.06 0.14 -0.55 8.40 8.03 2di4A1 ASP 604 HA -0.05 0.06 0.66 -0.75 4.63 4.55 2di4A1 ASP 604 HB2 -0.01 0.02 0.09 -0.04 2.71 2.77 2di4A1 ASP 604 HB3 -0.01 -0.06 -0.04 -0.04 2.70 2.54 2di4A1 LYS 605 H -0.05 0.01 0.01 -0.55 8.42 7.83 2di4A1 LYS 605 HA 0.02 -0.06 0.26 -0.75 4.32 3.78 2di4A1 CYS 606 H 0.02 0.06 0.08 -0.55 8.50 8.11 2di4A1 CYS 606 HA 0.08 0.16 0.95 -0.75 4.58 5.02 2di4A1 CYS 606 HB2 -0.01 -0.05 0.11 -0.04 2.97 2.99 2di4A1 CYS 606 HB3 0.01 -0.03 0.08 -0.04 2.97 2.98 2di4A1 LYS 607 H 0.01 0.23 0.10 -0.55 8.42 8.20 2di4A1 LYS 607 HA 0.02 0.21 0.45 -0.75 4.32 4.24