============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. PHE 3 1.000 29.277 27.698 21.914 -99.200 -91.000 TYR 8 0.840 20.012 40.322 13.806 -99.200 -91.000 TYR 65 0.840 -0.290 40.221 25.712 -99.200 -91.000 HIS 76 0.900 9.713 18.231 15.645 -99.200 -91.000 PHE 79 1.000 16.603 21.918 25.376 -99.200 -91.000 TYR 83 0.840 26.201 21.563 26.425 -99.200 -91.000 HIS 161 0.900 34.537 37.654 33.519 -99.200 -91.000 HIS 179 0.900 16.495 45.331 25.196 -99.200 -91.000 PHE 194 1.000 3.932 40.360 22.426 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1z0eE1 LYS 417 HA 0.30 -0.12 0.26 -0.75 4.32 4.01 1z0eE1 LYS 417 HB2 -0.14 -0.02 0.08 -0.04 1.87 1.75 1z0eE1 LYS 417 HB3 -0.41 0.15 0.05 -0.04 1.79 1.53 1z0eE1 LYS 417 HG2 -0.49 0.12 0.06 -0.04 1.46 1.10 1z0eE1 LYS 417 HG3 -0.28 -0.04 0.07 -0.04 1.46 1.17 1z0eE1 LYS 417 HD2 -0.04 0.02 0.03 -0.04 1.69 1.66 1z0eE1 LYS 417 HD3 -0.01 -0.06 0.04 -0.04 1.68 1.61 1z0eE1 LYS 417 HE2 -0.14 0.06 0.02 -0.04 2.99 2.89 1z0eE1 LYS 417 HE3 -0.05 -0.01 0.02 -0.04 2.99 2.90 1z0eE1 LEU 418 H 0.27 0.11 0.09 -0.55 8.37 8.29 1z0eE1 LEU 418 HA 0.09 0.14 0.66 -0.75 4.35 4.48 1z0eE1 LEU 418 HB2 0.14 -0.02 0.12 -0.04 1.64 1.83 1z0eE1 LEU 418 HB3 0.12 -0.01 -0.06 -0.04 1.64 1.65 1z0eE1 LEU 418 HG 0.04 0.05 0.06 -0.04 1.64 1.75 1z0eE1 LEU 418 HD13 -0.02 -0.02 0.04 -0.04 0.93 0.89 1z0eE1 LEU 418 HD23 0.03 -0.00 0.05 -0.04 0.89 0.92 1z0eE1 PHE 419 H 0.34 0.07 -0.22 -0.55 8.34 7.98 1z0eE1 PHE 419 HA 0.02 0.10 0.73 -0.75 4.62 4.72 1z0eE1 PHE 419 HB2 0.04 0.07 -0.05 -0.04 3.15 3.17 1z0eE1 PHE 419 HB3 0.07 -0.06 -0.14 -0.04 3.06 2.89 1z0eE1 PHE 419 HD2 0.04 -0.10 0.01 -0.04 7.28 7.19 1z0eE1 PHE 419 HE2 0.03 0.01 0.04 -0.04 7.38 7.42 1z0eE1 PHE 419 HZ 0.03 0.02 0.03 -0.04 7.32 7.35 1z0eE1 ILE 420 H 0.06 0.08 0.11 -0.55 8.25 7.95 1z0eE1 ILE 420 HA -0.11 0.09 0.41 -0.75 4.18 3.81 1z0eE1 ILE 420 HB -0.01 0.02 -0.03 -0.04 1.89 1.84 1z0eE1 ILE 420 HG12 -0.01 0.03 -0.05 -0.04 1.49 1.43 1z0eE1 ILE 420 HG13 0.03 -0.07 0.09 -0.04 1.21 1.22 1z0eE1 ILE 420 HG23 -0.04 -0.04 0.07 -0.04 0.93 0.88 1z0eE1 ILE 420 HD13 0.01 0.00 -0.03 -0.04 0.88 0.82 1z0eE1 THR 421 H -0.09 -0.02 0.18 -0.55 8.28 7.79 1z0eE1 THR 421 HA -0.06 0.38 0.88 -0.75 4.39 4.84 1z0eE1 THR 421 HB -0.07 0.03 0.01 -0.04 4.32 4.25 1z0eE1 THR 421 HG23 -0.21 0.08 -0.13 -0.04 1.22 0.92 1z0eE1 GLU 422 H -0.06 0.07 0.14 -0.55 8.60 8.20 1z0eE1 GLU 422 HA -0.08 0.10 0.28 -0.75 4.29 3.83 1z0eE1 GLU 422 HB2 -0.05 0.07 -0.06 -0.04 2.09 2.01 1z0eE1 GLU 422 HB3 -0.04 -0.02 -0.03 -0.04 1.99 1.86 1z0eE1 GLU 422 HG2 -0.06 -0.09 0.20 -0.04 2.34 2.35 1z0eE1 GLU 422 HG3 -0.04 0.10 0.11 -0.04 2.34 2.47 1z0eE1 GLY 423 H -0.07 0.10 0.12 -0.55 8.43 8.03 1z0eE1 GLY 423 HA2 0.04 0.01 0.36 -0.51 4.01 3.91 1z0eE1 GLY 423 HA3 -0.01 0.20 0.76 -0.51 4.01 4.45 1z0eE1 TYR 424 H 0.18 0.15 0.15 -0.55 8.29 8.22 1z0eE1 TYR 424 HA 0.00 0.43 0.70 -0.75 4.56 4.93 1z0eE1 TYR 424 HB2 -0.00 -0.04 0.09 -0.04 3.06 3.07 1z0eE1 TYR 424 HB3 -0.00 -0.03 -0.12 -0.04 2.98 2.79 1z0eE1 TYR 424 HD2 -0.00 -0.02 -0.32 -0.04 7.15 6.77 1z0eE1 TYR 424 HE2 -0.00 0.09 -0.17 -0.04 6.85 6.74 1z0eE1 GLU 425 H 0.06 0.54 0.26 -0.55 8.60 8.91 1z0eE1 GLU 425 HA 0.05 0.15 0.87 -0.75 4.29 4.61 1z0eE1 GLU 425 HB2 0.02 0.04 0.04 -0.04 2.09 2.14 1z0eE1 GLU 425 HB3 0.02 0.08 -0.03 -0.04 1.99 2.02 1z0eE1 GLU 425 HG2 0.01 -0.07 -0.50 -0.04 2.34 1.74 1z0eE1 GLU 425 HG3 0.01 -0.00 -0.11 -0.04 2.34 2.20 1z0eE1 VAL 426 H 0.04 0.17 0.08 -0.55 8.24 7.98 1z0eE1 VAL 426 HA 0.04 0.03 0.46 -0.75 4.13 3.91 1z0eE1 VAL 426 HB 0.02 0.00 0.07 -0.04 2.12 2.16 1z0eE1 VAL 426 HG13 0.02 0.04 -0.24 -0.04 0.97 0.75 1z0eE1 VAL 426 HG23 0.02 0.00 -0.17 -0.04 0.95 0.76 1z0eE1 GLY 427 H 0.02 0.15 0.12 -0.55 8.43 8.17 1z0eE1 GLY 427 HA2 0.01 0.17 0.42 -0.51 4.01 4.10 1z0eE1 GLY 427 HA3 0.01 0.19 0.32 -0.51 4.01 4.02 1z0eE1 ARG 428 H 0.02 0.26 -0.24 -0.55 8.46 7.95 1z0eE1 ARG 428 HA 0.01 0.42 1.13 -0.75 4.34 5.15 1z0eE1 ARG 428 HB2 0.02 0.03 -0.09 -0.04 1.90 1.81 1z0eE1 ARG 428 HB3 0.02 -0.05 -0.04 -0.04 1.80 1.69 1z0eE1 ARG 428 HG2 0.03 -0.03 -0.23 -0.04 1.67 1.40 1z0eE1 ARG 428 HG3 0.03 0.07 -0.01 -0.04 1.67 1.72 1z0eE1 ARG 428 HD2 0.03 -0.00 -0.05 -0.04 3.22 3.16 1z0eE1 ARG 428 HD3 0.02 -0.02 -0.07 -0.04 3.22 3.12 1z0eE1 VAL 429 H 0.02 0.53 0.31 -0.55 8.24 8.55 1z0eE1 VAL 429 HA 0.02 0.24 0.83 -0.75 4.13 4.46 1z0eE1 VAL 429 HB 0.02 -0.05 0.04 -0.04 2.12 2.09 1z0eE1 VAL 429 HG13 0.02 -0.01 -0.25 -0.04 0.97 0.69 1z0eE1 VAL 429 HG23 0.01 -0.02 -0.38 -0.04 0.95 0.52 1z0eE1 ASN 430 H 0.03 0.35 0.12 -0.55 8.53 8.49 1z0eE1 ASN 430 HA 0.07 0.00 0.89 -0.75 4.76 4.97 1z0eE1 ASN 430 HB2 0.04 0.20 0.29 -0.04 2.88 3.37 1z0eE1 ASN 430 HB3 0.08 -0.01 0.05 -0.04 2.79 2.87 1z0eE1 ASN 430 HD21 0.04 0.29 0.15 -0.04 7.03 7.47 1z0eE1 ASN 430 HD22 0.02 0.14 0.07 -0.04 7.74 7.94 1z0eE1 GLY 431 H 0.06 0.35 0.00 -0.55 8.43 8.29 1z0eE1 GLY 431 HA2 0.03 0.15 0.71 -0.51 4.01 4.39 1z0eE1 GLY 431 HA3 0.05 0.03 0.36 -0.51 4.01 3.95 1z0eE1 LEU 432 H 0.00 0.23 0.32 -0.55 8.37 8.38 1z0eE1 LEU 432 HA -0.05 0.25 0.86 -0.75 4.35 4.66 1z0eE1 LEU 432 HB2 -0.02 -0.10 0.00 -0.04 1.64 1.49 1z0eE1 LEU 432 HB3 -0.03 0.04 0.09 -0.04 1.64 1.70 1z0eE1 LEU 432 HG 0.00 -0.05 -0.58 -0.04 1.64 0.97 1z0eE1 LEU 432 HD13 -0.00 -0.04 -0.38 -0.04 0.93 0.47 1z0eE1 LEU 432 HD23 -0.00 0.05 -0.00 -0.04 0.89 0.90 1z0eE1 ALA 433 H -0.10 0.60 0.25 -0.55 8.40 8.60 1z0eE1 ALA 433 HA -0.06 0.11 0.83 -0.75 4.34 4.47 1z0eE1 ALA 433 HB3 -0.13 0.01 -0.11 -0.04 1.41 1.14 1z0eE1 VAL 434 H -0.07 0.25 0.15 -0.55 8.24 8.03 1z0eE1 VAL 434 HA -0.07 0.18 0.89 -0.75 4.13 4.37 1z0eE1 VAL 434 HB -0.04 0.23 -0.05 -0.04 2.12 2.22 1z0eE1 VAL 434 HG13 -0.04 -0.01 -0.07 -0.04 0.97 0.82 1z0eE1 VAL 434 HG23 -0.04 -0.05 -0.02 -0.04 0.95 0.81 1z0eE1 ILE 435 H -0.08 0.61 0.09 -0.55 8.25 8.33 1z0eE1 ILE 435 HA -0.06 0.19 0.74 -0.75 4.18 4.29 1z0eE1 ILE 435 HB -0.05 -0.02 0.01 -0.04 1.89 1.79 1z0eE1 ILE 435 HG12 -0.07 0.08 -0.26 -0.04 1.49 1.20 1z0eE1 ILE 435 HG13 -0.04 -0.08 -0.48 -0.04 1.21 0.57 1z0eE1 ILE 435 HG23 -0.17 -0.01 -0.25 -0.04 0.93 0.46 1z0eE1 ILE 435 HD13 -0.03 -0.02 -0.09 -0.04 0.88 0.71 1z0eE1 GLY 436 H -0.03 0.10 0.13 -0.55 8.43 8.08 1z0eE1 GLY 436 HA2 -0.02 0.04 0.30 -0.51 4.01 3.81 1z0eE1 GLY 436 HA3 -0.02 -0.11 0.47 -0.51 4.01 3.84 1z0eE1 GLU 437 H -0.02 0.03 0.17 -0.55 8.60 8.24 1z0eE1 GLU 437 HA -0.02 0.04 0.43 -0.75 4.29 4.00 1z0eE1 GLU 437 HB2 -0.01 -0.06 0.22 -0.04 2.09 2.19 1z0eE1 GLU 437 HB3 -0.02 0.01 0.09 -0.04 1.99 2.04 1z0eE1 GLU 437 HG2 -0.01 0.01 0.03 -0.04 2.34 2.32 1z0eE1 GLU 437 HG3 -0.01 0.02 0.09 -0.04 2.34 2.39 1z0eE1 SER 438 H -0.02 -0.01 -0.05 -0.55 8.46 7.83 1z0eE1 SER 438 HA -0.02 0.20 0.85 -0.75 4.49 4.76 1z0eE1 SER 438 HB2 -0.02 -0.07 -0.02 -0.04 3.95 3.80 1z0eE1 SER 438 HB3 -0.02 0.01 -0.14 -0.04 3.93 3.73 1z0eE1 ALA 439 H -0.02 -0.01 0.09 -0.55 8.40 7.90 1z0eE1 ALA 439 HA -0.02 -0.00 0.51 -0.75 4.34 4.07 1z0eE1 ALA 439 HB3 -0.03 0.02 0.04 -0.04 1.41 1.40 1z0eE1 GLY 440 H -0.03 0.08 0.20 -0.55 8.43 8.14 1z0eE1 GLY 440 HA2 -0.07 0.18 0.90 -0.51 4.01 4.51 1z0eE1 GLY 440 HA3 -0.04 0.07 0.14 -0.51 4.01 3.67 1z0eE1 ILE 441 H -0.13 0.52 0.23 -0.55 8.25 8.32 1z0eE1 ILE 441 HA -0.15 0.17 0.53 -0.75 4.18 3.98 1z0eE1 ILE 441 HB -0.49 0.18 0.07 -0.04 1.89 1.61 1z0eE1 ILE 441 HG12 -0.32 -0.09 -0.23 -0.04 1.49 0.81 1z0eE1 ILE 441 HG13 -0.32 -0.09 -0.43 -0.04 1.21 0.33 1z0eE1 ILE 441 HG23 -0.31 -0.02 -0.18 -0.04 0.93 0.39 1z0eE1 ILE 441 HD13 -1.07 0.02 -0.17 -0.04 0.88 -0.38 1z0eE1 VAL 442 H -0.15 0.17 0.08 -0.55 8.24 7.78 1z0eE1 VAL 442 HA -0.05 0.23 0.75 -0.75 4.13 4.30 1z0eE1 VAL 442 HB -0.24 -0.05 0.10 -0.04 2.12 1.88 1z0eE1 VAL 442 HG13 0.17 0.02 -0.08 -0.04 0.97 1.03 1z0eE1 VAL 442 HG23 0.14 0.02 -0.02 -0.04 0.95 1.05 1z0eE1 LEU 443 H -0.02 0.85 -0.09 -0.55 8.37 8.57 1z0eE1 LEU 443 HA 0.00 0.30 0.92 -0.75 4.35 4.81 1z0eE1 LEU 443 HB2 -0.16 -0.03 -0.36 -0.04 1.64 1.06 1z0eE1 LEU 443 HB3 -0.01 -0.13 -0.18 -0.04 1.64 1.28 1z0eE1 LEU 443 HG 0.21 0.04 -0.21 -0.04 1.64 1.64 1z0eE1 LEU 443 HD13 0.16 0.04 -0.08 -0.04 0.93 1.02 1z0eE1 LEU 443 HD23 -0.13 -0.05 -0.16 -0.04 0.89 0.52 1z0eE1 PRO 444 HA 0.09 0.23 0.70 -0.51 4.44 4.95 1z0eE1 PRO 444 HB2 0.11 -0.07 -0.01 -0.04 2.28 2.27 1z0eE1 PRO 444 HB3 0.12 0.07 0.01 -0.04 2.02 2.17 1z0eE1 PRO 444 HG2 0.20 -0.00 -0.05 -0.04 2.03 2.14 1z0eE1 PRO 444 HG3 0.18 0.07 -0.04 -0.04 2.03 2.19 1z0eE1 PRO 444 HD2 0.14 0.25 0.17 -0.04 3.68 4.20 1z0eE1 PRO 444 HD3 0.00 0.27 -0.10 -0.04 3.65 3.78 1z0eE1 ILE 445 H 0.05 0.56 0.42 -0.55 8.25 8.73 1z0eE1 ILE 445 HA -0.05 0.32 1.07 -0.75 4.18 4.77 1z0eE1 ILE 445 HB -0.00 -0.01 0.03 -0.04 1.89 1.86 1z0eE1 ILE 445 HG12 0.09 0.13 0.02 -0.04 1.49 1.68 1z0eE1 ILE 445 HG13 0.08 -0.17 -0.30 -0.04 1.21 0.78 1z0eE1 ILE 445 HG23 -0.20 -0.02 -0.14 -0.04 0.93 0.53 1z0eE1 ILE 445 HD13 0.34 -0.01 -0.20 -0.04 0.88 0.98 1z0eE1 ILE 446 H -0.11 0.58 0.42 -0.55 8.25 8.60 1z0eE1 ILE 446 HA -0.01 0.37 1.15 -0.75 4.18 4.93 1z0eE1 ILE 446 HB -0.03 -0.09 0.12 -0.04 1.89 1.85 1z0eE1 ILE 446 HG12 0.01 0.09 0.00 -0.04 1.49 1.55 1z0eE1 ILE 446 HG13 0.01 -0.09 -0.29 -0.04 1.21 0.80 1z0eE1 ILE 446 HG23 -0.01 0.01 -0.13 -0.04 0.93 0.76 1z0eE1 ILE 446 HD13 0.01 -0.01 -0.07 -0.04 0.88 0.77 1z0eE1 ALA 447 H -0.01 0.80 0.38 -0.55 8.40 9.02 1z0eE1 ALA 447 HA -0.02 0.32 1.13 -0.75 4.34 5.01 1z0eE1 ALA 447 HB3 -0.01 -0.02 -0.16 -0.04 1.41 1.17 1z0eE1 GLU 448 H 0.04 0.55 0.34 -0.55 8.60 8.98 1z0eE1 GLU 448 HA 0.02 0.13 0.81 -0.75 4.29 4.50 1z0eE1 GLU 448 HB2 -0.00 0.09 -0.06 -0.04 2.09 2.07 1z0eE1 GLU 448 HB3 0.01 -0.04 -0.04 -0.04 1.99 1.89 1z0eE1 GLU 448 HG2 -0.06 -0.04 -0.10 -0.04 2.34 2.10 1z0eE1 GLU 448 HG3 0.03 0.02 -0.47 -0.04 2.34 1.88 1z0eE1 VAL 449 H 0.03 0.23 0.13 -0.55 8.24 8.08 1z0eE1 VAL 449 HA 0.05 0.43 1.07 -0.75 4.13 4.93 1z0eE1 VAL 449 HB 0.02 0.01 -0.12 -0.04 2.12 1.99 1z0eE1 VAL 449 HG13 0.02 -0.02 -0.23 -0.04 0.97 0.69 1z0eE1 VAL 449 HG23 0.02 -0.01 -0.20 -0.04 0.95 0.72 1z0eE1 THR 450 H 0.05 0.48 0.22 -0.55 8.28 8.47 1z0eE1 THR 450 HA 0.02 0.19 0.80 -0.75 4.39 4.65 1z0eE1 THR 450 HB 0.04 0.01 -0.29 -0.04 4.32 4.03 1z0eE1 THR 450 HG23 0.10 0.01 -0.04 -0.04 1.22 1.24 1z0eE1 PRO 451 HA 0.01 0.13 0.62 -0.51 4.44 4.70 1z0eE1 PRO 451 HB2 0.01 0.04 0.02 -0.04 2.28 2.31 1z0eE1 PRO 451 HB3 0.01 0.05 0.10 -0.04 2.02 2.14 1z0eE1 PRO 451 HG2 0.01 -0.00 0.10 -0.04 2.03 2.10 1z0eE1 PRO 451 HG3 0.01 0.05 0.08 -0.04 2.03 2.13 1z0eE1 PRO 451 HD2 0.02 0.11 0.25 -0.04 3.68 4.01 1z0eE1 PRO 451 HD3 0.02 0.15 0.06 -0.04 3.65 3.83 1z0eE1 SER 452 H 0.01 0.28 0.28 -0.55 8.46 8.48 1z0eE1 SER 452 HA 0.02 -0.09 0.29 -0.75 4.49 3.95 1z0eE1 SER 452 HB2 0.01 0.20 -0.09 -0.04 3.95 4.03 1z0eE1 SER 452 HB3 0.01 -0.15 -0.08 -0.04 3.93 3.67 1z0eE1 MET 453 H 0.02 0.02 0.09 -0.55 8.47 8.04 1z0eE1 MET 453 HA 0.01 0.24 0.66 -0.75 4.52 4.68 1z0eE1 MET 453 HB2 0.01 -0.03 0.07 -0.04 2.15 2.15 1z0eE1 MET 453 HB3 0.01 0.11 -0.08 -0.04 2.03 2.03 1z0eE1 MET 453 HG2 0.02 0.06 0.02 -0.04 2.63 2.69 1z0eE1 MET 453 HG3 0.02 -0.05 0.05 -0.04 2.56 2.54 1z0eE1 MET 453 HE3 0.01 0.01 -0.02 -0.04 2.10 2.06 1z0eE1 GLU 457 HA 0.00 -0.03 0.24 -0.75 4.29 3.75 1z0eE1 GLU 457 HB2 -0.00 -0.04 0.13 -0.04 2.09 2.14 1z0eE1 GLU 457 HB3 0.00 0.09 0.32 -0.04 1.99 2.35 1z0eE1 GLU 457 HG2 0.00 0.00 0.05 -0.04 2.34 2.35 1z0eE1 GLU 457 HG3 0.00 -0.03 0.05 -0.04 2.34 2.31 1z0eE1 GLY 458 H -0.00 0.19 0.22 -0.55 8.43 8.29 1z0eE1 GLY 458 HA2 -0.00 0.09 0.47 -0.51 4.01 4.06 1z0eE1 GLY 458 HA3 -0.00 -0.01 0.11 -0.51 4.01 3.60 1z0eE1 ARG 459 H -0.02 0.15 0.11 -0.55 8.46 8.15 1z0eE1 ARG 459 HA -0.02 0.08 0.51 -0.75 4.34 4.16 1z0eE1 ARG 459 HB2 -0.02 -0.06 0.15 -0.04 1.90 1.93 1z0eE1 ARG 459 HB3 -0.02 0.19 -0.25 -0.04 1.80 1.68 1z0eE1 ARG 459 HG2 -0.06 -0.07 -0.19 -0.04 1.67 1.31 1z0eE1 ARG 459 HG3 -0.04 0.02 -0.14 -0.04 1.67 1.47 1z0eE1 ARG 459 HD2 -0.01 -0.01 -0.12 -0.04 3.22 3.03 1z0eE1 ARG 459 HD3 -0.01 0.10 -0.29 -0.04 3.22 2.98 1z0eE1 VAL 460 H -0.03 0.15 0.19 -0.55 8.24 8.00 1z0eE1 VAL 460 HA -0.08 0.31 0.94 -0.75 4.13 4.54 1z0eE1 VAL 460 HB -0.02 -0.05 0.17 -0.04 2.12 2.18 1z0eE1 VAL 460 HG13 -0.03 -0.01 -0.21 -0.04 0.97 0.69 1z0eE1 VAL 460 HG23 -0.02 -0.00 0.00 -0.04 0.95 0.89 1z0eE1 ILE 461 H -0.21 0.85 0.42 -0.55 8.25 8.76 1z0eE1 ILE 461 HA -0.09 0.13 0.92 -0.75 4.18 4.39 1z0eE1 ILE 461 HB -0.71 -0.03 0.17 -0.04 1.89 1.28 1z0eE1 ILE 461 HG12 -0.12 0.03 -0.15 -0.04 1.49 1.20 1z0eE1 ILE 461 HG13 -0.26 0.01 -0.36 -0.04 1.21 0.56 1z0eE1 ILE 461 HG23 -0.00 -0.01 -0.06 -0.04 0.93 0.82 1z0eE1 ILE 461 HD13 -0.26 -0.00 -0.08 -0.04 0.88 0.49 1z0eE1 ALA 462 H -0.01 0.34 0.20 -0.55 8.40 8.38 1z0eE1 ALA 462 HA 0.01 0.28 0.73 -0.75 4.34 4.60 1z0eE1 ALA 462 HB3 0.06 -0.01 0.02 -0.04 1.41 1.43 1z0eE1 THR 463 H 0.10 0.21 0.20 -0.55 8.28 8.24 1z0eE1 THR 463 HA 0.05 0.21 0.86 -0.75 4.39 4.76 1z0eE1 THR 463 HB 0.05 -0.07 0.16 -0.04 4.32 4.42 1z0eE1 THR 463 HG23 0.04 0.02 -0.14 -0.04 1.22 1.11 1z0eE1 GLY 464 H 0.04 0.14 0.17 -0.55 8.43 8.24 1z0eE1 GLY 464 HA2 0.03 0.09 0.40 -0.51 4.01 4.01 1z0eE1 GLY 464 HA3 0.05 0.09 0.46 -0.51 4.01 4.10 1z0eE1 ARG 465 H -0.02 0.21 0.21 -0.55 8.46 8.31 1z0eE1 ARG 465 HA -0.01 0.12 0.32 -0.75 4.34 4.02 1z0eE1 ARG 465 HB2 -0.05 0.03 0.14 -0.04 1.90 1.98 1z0eE1 ARG 465 HB3 -0.04 0.04 0.06 -0.04 1.80 1.83 1z0eE1 ARG 465 HG2 -0.01 0.03 0.06 -0.04 1.67 1.71 1z0eE1 ARG 465 HG3 -0.01 -0.03 0.10 -0.04 1.67 1.69 1z0eE1 ARG 465 HD2 -0.02 0.01 0.05 -0.04 3.22 3.22 1z0eE1 ARG 465 HD3 -0.01 0.03 0.04 -0.04 3.22 3.23 1z0eE1 LEU 466 H -0.09 0.14 -0.14 -0.55 8.37 7.74 1z0eE1 LEU 466 HA -0.08 0.13 0.63 -0.75 4.35 4.28 1z0eE1 LEU 466 HB2 -0.85 0.10 0.03 -0.04 1.64 0.88 1z0eE1 LEU 466 HB3 -0.39 -0.05 0.11 -0.04 1.64 1.27 1z0eE1 LEU 466 HG -0.30 -0.01 -0.05 -0.04 1.64 1.23 1z0eE1 LEU 466 HD13 -0.56 0.02 -0.11 -0.04 0.93 0.23 1z0eE1 LEU 466 HD23 -0.14 0.04 -0.18 -0.04 0.89 0.57 1z0eE1 GLN 467 H 0.06 0.40 -0.55 -0.55 8.47 7.84 1z0eE1 GLN 467 HA 0.18 0.03 0.15 -0.75 4.36 3.97 1z0eE1 GLN 467 HB2 0.06 0.02 -0.13 -0.04 2.15 2.06 1z0eE1 GLN 467 HB3 0.09 0.09 -0.33 -0.04 2.02 1.82 1z0eE1 GLN 467 HG2 0.04 0.14 -0.04 -0.04 2.40 2.50 1z0eE1 GLN 467 HG3 0.03 -0.06 -0.14 -0.04 2.39 2.18 1z0eE1 GLN 467 HE21 0.03 -0.04 0.04 -0.04 6.97 6.96 1z0eE1 GLN 467 HE22 0.03 0.28 -0.03 -0.04 7.69 7.94 1z0eE1 GLU 468 H 0.04 0.22 -0.20 -0.55 8.60 8.11 1z0eE1 GLU 468 HA 0.03 0.11 0.44 -0.75 4.29 4.11 1z0eE1 GLU 468 HB2 0.02 0.03 0.08 -0.04 2.09 2.18 1z0eE1 GLU 468 HB3 0.02 0.06 0.09 -0.04 1.99 2.12 1z0eE1 GLU 468 HG2 0.01 0.05 0.07 -0.04 2.34 2.44 1z0eE1 GLU 468 HG3 0.01 -0.03 -0.08 -0.04 2.34 2.20 1z0eE1 ILE 469 H 0.04 0.18 -0.19 -0.55 8.25 7.72 1z0eE1 ILE 469 HA 0.04 -0.02 0.56 -0.75 4.18 4.01 1z0eE1 ILE 469 HB 0.06 0.25 0.11 -0.04 1.89 2.27 1z0eE1 ILE 469 HG12 0.01 -0.04 0.02 -0.04 1.49 1.44 1z0eE1 ILE 469 HG13 -0.02 -0.00 -0.04 -0.04 1.21 1.11 1z0eE1 ILE 469 HG23 0.07 -0.04 -0.09 -0.04 0.93 0.83 1z0eE1 ILE 469 HD13 0.01 0.05 -0.17 -0.04 0.88 0.73 1z0eE1 ALA 470 H 0.16 0.40 -0.16 -0.55 8.40 8.25 1z0eE1 ALA 470 HA 0.10 0.01 0.62 -0.75 4.34 4.32 1z0eE1 ALA 470 HB3 0.10 0.04 -0.02 -0.04 1.41 1.49 1z0eE1 ARG 471 H 0.05 0.60 -0.06 -0.55 8.46 8.50 1z0eE1 ARG 471 HA 0.01 0.04 0.56 -0.75 4.34 4.20 1z0eE1 ARG 471 HB2 0.02 0.06 0.16 -0.04 1.90 2.10 1z0eE1 ARG 471 HB3 0.01 -0.02 0.05 -0.04 1.80 1.80 1z0eE1 ARG 471 HG2 0.00 -0.01 0.07 -0.04 1.67 1.69 1z0eE1 ARG 471 HG3 0.02 0.11 0.04 -0.04 1.67 1.80 1z0eE1 ARG 471 HD2 0.01 -0.02 0.03 -0.04 3.22 3.20 1z0eE1 ARG 471 HD3 0.00 0.05 0.03 -0.04 3.22 3.27 1z0eE1 GLU 472 H 0.04 0.56 -0.10 -0.55 8.60 8.55 1z0eE1 GLU 472 HA 0.02 0.09 0.67 -0.75 4.29 4.31 1z0eE1 GLU 472 HB2 0.02 0.06 0.13 -0.04 2.09 2.26 1z0eE1 GLU 472 HB3 0.03 -0.07 0.25 -0.04 1.99 2.16 1z0eE1 GLU 472 HG2 0.03 0.01 -0.20 -0.04 2.34 2.14 1z0eE1 GLU 472 HG3 0.02 0.03 0.04 -0.04 2.34 2.39 1z0eE1 ALA 473 H 0.04 0.72 0.05 -0.55 8.40 8.66 1z0eE1 ALA 473 HA 0.04 0.04 0.48 -0.75 4.34 4.14 1z0eE1 ALA 473 HB3 0.05 -0.03 -0.05 -0.04 1.41 1.33 1z0eE1 VAL 474 H 0.03 0.60 -0.24 -0.55 8.24 8.08 1z0eE1 VAL 474 HA 0.02 0.00 0.40 -0.75 4.13 3.80 1z0eE1 VAL 474 HB 0.01 0.06 0.16 -0.04 2.12 2.31 1z0eE1 VAL 474 HG13 0.00 -0.00 -0.15 -0.04 0.97 0.78 1z0eE1 VAL 474 HG23 0.00 0.02 -0.04 -0.04 0.95 0.89 1z0eE1 MET 475 H 0.02 0.65 -0.08 -0.55 8.47 8.51 1z0eE1 MET 475 HA 0.02 -0.01 0.38 -0.75 4.52 4.15 1z0eE1 MET 475 HB2 0.01 0.01 0.14 -0.04 2.15 2.27 1z0eE1 MET 475 HB3 0.02 0.15 0.20 -0.04 2.03 2.36 1z0eE1 MET 475 HG2 0.02 -0.03 -0.10 -0.04 2.63 2.48 1z0eE1 MET 475 HG3 0.01 -0.05 -0.03 -0.04 2.56 2.45 1z0eE1 MET 475 HE3 0.01 0.00 0.00 -0.04 2.10 2.07 1z0eE1 ASN 476 H 0.03 0.38 -0.36 -0.55 8.53 8.04 1z0eE1 ASN 476 HA 0.03 0.00 0.33 -0.75 4.76 4.37 1z0eE1 ASN 476 HB2 0.03 0.06 0.12 -0.04 2.88 3.06 1z0eE1 ASN 476 HB3 0.04 0.01 -0.21 -0.04 2.79 2.59 1z0eE1 ASN 476 HD21 0.02 -0.12 0.02 -0.04 7.03 6.91 1z0eE1 ASN 476 HD22 0.03 0.46 -0.02 -0.04 7.74 8.16 1z0eE1 VAL 477 H 0.04 0.67 -0.01 -0.55 8.24 8.39 1z0eE1 VAL 477 HA 0.07 -0.01 0.54 -0.75 4.13 3.98 1z0eE1 VAL 477 HB 0.04 0.09 0.13 -0.04 2.12 2.34 1z0eE1 VAL 477 HG13 0.04 0.03 -0.07 -0.04 0.97 0.92 1z0eE1 VAL 477 HG23 0.06 0.02 0.03 -0.04 0.95 1.02 1z0eE1 SER 478 H 0.04 0.73 -0.09 -0.55 8.46 8.59 1z0eE1 SER 478 HA 0.04 -0.02 0.53 -0.75 4.49 4.28 1z0eE1 SER 478 HB2 0.02 0.17 0.07 -0.04 3.95 4.17 1z0eE1 SER 478 HB3 0.02 -0.10 -0.05 -0.04 3.93 3.75 1z0eE1 ALA 479 H 0.03 0.44 -0.18 -0.55 8.40 8.15 1z0eE1 ALA 479 HA 0.01 0.00 0.55 -0.75 4.34 4.15 1z0eE1 ALA 479 HB3 0.02 0.02 0.13 -0.04 1.41 1.54 1z0eE1 ILE 480 H 0.08 0.37 -0.15 -0.55 8.25 8.00 1z0eE1 ILE 480 HA 0.20 0.06 0.46 -0.75 4.18 4.14 1z0eE1 ILE 480 HB 0.14 0.06 0.19 -0.04 1.89 2.24 1z0eE1 ILE 480 HG12 0.18 -0.05 -0.15 -0.04 1.49 1.43 1z0eE1 ILE 480 HG13 0.12 0.17 0.02 -0.04 1.21 1.48 1z0eE1 ILE 480 HG23 0.25 -0.02 -0.14 -0.04 0.93 0.98 1z0eE1 ILE 480 HD13 0.09 -0.01 -0.11 -0.04 0.88 0.81 1z0eE1 ILE 481 H 0.10 0.71 0.03 -0.55 8.25 8.54 1z0eE1 ILE 481 HA 0.10 -0.02 0.32 -0.75 4.18 3.83 1z0eE1 ILE 481 HB 0.06 0.02 0.17 -0.04 1.89 2.10 1z0eE1 ILE 481 HG12 0.12 -0.01 -0.03 -0.04 1.49 1.53 1z0eE1 ILE 481 HG13 0.14 -0.02 0.01 -0.04 1.21 1.30 1z0eE1 ILE 481 HG23 0.05 0.11 -0.11 -0.04 0.93 0.94 1z0eE1 ILE 481 HD13 0.06 -0.03 -0.20 -0.04 0.88 0.67 1z0eE1 LYS 482 H 0.02 0.50 -0.11 -0.55 8.42 8.28 1z0eE1 LYS 482 HA -0.01 0.04 0.07 -0.75 4.32 3.66 1z0eE1 LYS 482 HB2 -0.00 0.20 0.19 -0.04 1.87 2.22 1z0eE1 LYS 482 HB3 -0.03 0.00 -0.08 -0.04 1.79 1.64 1z0eE1 LYS 482 HG2 -0.01 -0.03 -0.05 -0.04 1.46 1.32 1z0eE1 LYS 482 HG3 -0.01 -0.04 -0.15 -0.04 1.46 1.22 1z0eE1 LYS 482 HD2 0.00 -0.14 -0.01 -0.04 1.69 1.51 1z0eE1 LYS 482 HD3 0.01 -0.00 0.10 -0.04 1.68 1.75 1z0eE1 LYS 482 HE2 0.01 0.22 -0.49 -0.04 2.99 2.69 1z0eE1 LYS 482 HE3 -0.00 -0.02 -0.06 -0.04 2.99 2.87 1z0eE1 LYS 483 H -0.06 0.48 -0.17 -0.55 8.42 8.12 1z0eE1 LYS 483 HA -0.18 -0.03 0.39 -0.75 4.32 3.75 1z0eE1 LYS 483 HB2 -0.20 -0.05 0.15 -0.04 1.87 1.73 1z0eE1 LYS 483 HB3 -0.24 0.16 0.23 -0.04 1.79 1.90 1z0eE1 LYS 483 HG2 -1.75 0.02 -0.11 -0.04 1.46 -0.42 1z0eE1 LYS 483 HG3 -0.55 -0.03 -0.04 -0.04 1.46 0.79 1z0eE1 LYS 483 HD2 -0.24 -0.04 0.03 -0.04 1.69 1.40 1z0eE1 LYS 483 HD3 -0.35 -0.00 0.02 -0.04 1.68 1.31 1z0eE1 LYS 483 HE2 -0.42 -0.01 -0.00 -0.04 2.99 2.52 1z0eE1 LYS 483 HE3 -0.41 0.02 -0.01 -0.04 2.99 2.54 1z0eE1 TYR 484 H -0.06 0.47 -0.11 -0.55 8.29 8.03 1z0eE1 TYR 484 HA -0.20 0.09 0.32 -0.75 4.56 4.01 1z0eE1 TYR 484 HB2 -0.66 0.07 0.02 -0.04 3.06 2.45 1z0eE1 TYR 484 HB3 -0.85 0.03 -0.07 -0.04 2.98 2.05 1z0eE1 TYR 484 HD2 -0.22 0.24 0.13 -0.04 7.15 7.26 1z0eE1 TYR 484 HE2 -0.04 -0.02 0.02 -0.04 6.85 6.77 1z0eE1 THR 485 H -0.05 0.26 -0.10 -0.55 8.28 7.84 1z0eE1 THR 485 HA -0.01 0.18 0.91 -0.75 4.39 4.72 1z0eE1 THR 485 HB 0.03 0.14 0.09 -0.04 4.32 4.53 1z0eE1 THR 485 HG23 0.04 -0.03 0.01 -0.04 1.22 1.21 1z0eE1 GLY 486 H -0.04 0.40 0.04 -0.55 8.43 8.28 1z0eE1 GLY 486 HA2 -0.03 0.08 0.37 -0.51 4.01 3.92 1z0eE1 GLY 486 HA3 -0.02 0.06 0.56 -0.51 4.01 4.10 1z0eE1 ARG 487 H 0.01 0.08 -0.63 -0.55 8.46 7.36 1z0eE1 ARG 487 HA 0.01 0.12 0.64 -0.75 4.34 4.35 1z0eE1 ARG 487 HB2 0.02 0.09 -0.09 -0.04 1.90 1.87 1z0eE1 ARG 487 HB3 0.03 -0.04 -0.08 -0.04 1.80 1.67 1z0eE1 ARG 487 HG2 0.01 -0.04 -0.23 -0.04 1.67 1.38 1z0eE1 ARG 487 HG3 0.02 0.02 -0.08 -0.04 1.67 1.59 1z0eE1 ARG 487 HD2 0.03 -0.05 -0.21 -0.04 3.22 2.95 1z0eE1 ARG 487 HD3 0.02 -0.03 -0.23 -0.04 3.22 2.94 1z0eE1 ASP 488 H 0.01 0.23 0.13 -0.55 8.40 8.22 1z0eE1 ASP 488 HA 0.01 0.09 0.66 -0.75 4.63 4.64 1z0eE1 ASP 488 HB2 -0.00 0.06 -0.04 -0.04 2.71 2.69 1z0eE1 ASP 488 HB3 -0.00 0.11 0.12 -0.04 2.70 2.89 1z0eE1 ILE 489 H 0.01 0.22 0.09 -0.55 8.25 8.02 1z0eE1 ILE 489 HA 0.01 0.23 0.60 -0.75 4.18 4.27 1z0eE1 ILE 489 HB 0.02 0.01 0.05 -0.04 1.89 1.92 1z0eE1 ILE 489 HG12 0.03 0.04 -0.01 -0.04 1.49 1.50 1z0eE1 ILE 489 HG13 0.02 -0.02 -0.04 -0.04 1.21 1.13 1z0eE1 ILE 489 HG23 0.02 0.04 -0.24 -0.04 0.93 0.71 1z0eE1 ILE 489 HD13 0.02 0.01 -0.09 -0.04 0.88 0.78 1z0eE1 SER 490 H 0.01 0.16 -0.52 -0.55 8.46 7.56 1z0eE1 SER 490 HA 0.00 0.20 0.59 -0.75 4.49 4.53 1z0eE1 SER 490 HB2 0.00 0.04 0.10 -0.04 3.95 4.05 1z0eE1 SER 490 HB3 0.00 -0.04 -0.01 -0.04 3.93 3.85 1z0eE1 ASN 491 H 0.01 0.17 -0.12 -0.55 8.53 8.04 1z0eE1 ASN 491 HA 0.00 0.18 0.74 -0.75 4.76 4.92 1z0eE1 ASN 491 HB2 0.01 0.04 0.10 -0.04 2.88 2.98 1z0eE1 ASN 491 HB3 0.01 0.00 0.17 -0.04 2.79 2.93 1z0eE1 ASN 491 HD21 0.00 0.02 -0.01 -0.04 7.03 6.99 1z0eE1 ASN 491 HD22 0.00 -0.07 -0.18 -0.04 7.74 7.45 1z0eE1 MET 492 H 0.00 0.24 -0.57 -0.55 8.47 7.60 1z0eE1 MET 492 HA 0.01 -0.04 1.19 -0.75 4.52 4.93 1z0eE1 MET 492 HB2 0.01 0.06 -0.18 -0.04 2.15 2.00 1z0eE1 MET 492 HB3 0.01 0.01 -0.37 -0.04 2.03 1.65 1z0eE1 MET 492 HG2 0.02 -0.02 -0.38 -0.04 2.63 2.20 1z0eE1 MET 492 HG3 0.01 0.13 -0.25 -0.04 2.56 2.41 1z0eE1 MET 492 HE3 0.01 -0.04 -0.19 -0.04 2.10 1.84 1z0eE1 ASP 493 H 0.02 0.84 0.35 -0.55 8.40 9.06 1z0eE1 ASP 493 HA -0.03 0.14 0.74 -0.75 4.63 4.73 1z0eE1 ASP 493 HB2 0.06 0.11 0.18 -0.04 2.71 3.01 1z0eE1 ASP 493 HB3 0.02 -0.00 -0.01 -0.04 2.70 2.66 1z0eE1 VAL 494 H -0.06 0.56 0.35 -0.55 8.24 8.54 1z0eE1 VAL 494 HA 0.02 0.25 0.94 -0.75 4.13 4.58 1z0eE1 VAL 494 HB -0.03 -0.09 0.14 -0.04 2.12 2.10 1z0eE1 VAL 494 HG13 -0.01 -0.02 -0.20 -0.04 0.97 0.70 1z0eE1 VAL 494 HG23 0.00 0.03 -0.17 -0.04 0.95 0.78 1z0eE1 HIS 495 H 0.11 0.79 0.37 -0.55 8.41 9.14 1z0eE1 HIS 495 HA -0.02 0.22 0.97 -0.75 4.63 5.04 1z0eE1 HIS 495 HB2 -0.02 0.07 0.22 -0.04 3.26 3.48 1z0eE1 HIS 495 HB3 -0.03 -0.01 -0.04 -0.04 3.20 3.09 1z0eE1 HIS 495 HD2 -0.01 0.08 -0.17 -0.04 6.97 6.83 1z0eE1 HIS 495 HE1 -0.00 -0.02 -0.05 -0.04 7.75 7.63 1z0eE1 ILE 496 H -0.05 0.56 0.30 -0.55 8.25 8.52 1z0eE1 ILE 496 HA -0.11 0.28 1.06 -0.75 4.18 4.65 1z0eE1 ILE 496 HB -0.12 -0.04 0.03 -0.04 1.89 1.72 1z0eE1 ILE 496 HG12 -0.05 -0.04 -0.46 -0.04 1.49 0.90 1z0eE1 ILE 496 HG13 -0.05 -0.04 -0.15 -0.04 1.21 0.93 1z0eE1 ILE 496 HG23 -0.43 -0.03 -0.16 -0.04 0.93 0.27 1z0eE1 ILE 496 HD13 -0.06 0.02 -0.09 -0.04 0.88 0.71 1z0eE1 GLN 497 H -0.21 0.67 0.40 -0.55 8.47 8.79 1z0eE1 GLN 497 HA -0.16 0.11 1.10 -0.75 4.36 4.65 1z0eE1 GLN 497 HB2 -0.03 0.02 -0.22 -0.04 2.15 1.87 1z0eE1 GLN 497 HB3 -0.06 0.02 0.06 -0.04 2.02 2.00 1z0eE1 GLN 497 HG2 0.00 0.03 -0.36 -0.04 2.40 2.03 1z0eE1 GLN 497 HG3 0.01 -0.03 -0.04 -0.04 2.39 2.29 1z0eE1 GLN 497 HE21 -0.00 0.00 -0.07 -0.04 6.97 6.86 1z0eE1 GLN 497 HE22 0.01 -0.02 -0.06 -0.04 7.69 7.58 1z0eE1 PHE 498 H 0.06 0.12 0.14 -0.55 8.34 8.11 1z0eE1 PHE 498 HA 0.04 0.38 1.10 -0.75 4.62 5.39 1z0eE1 PHE 498 HB2 0.04 -0.06 0.09 -0.04 3.15 3.18 1z0eE1 PHE 498 HB3 0.07 0.13 -0.01 -0.04 3.06 3.21 1z0eE1 PHE 498 HD2 0.03 0.09 -0.07 -0.04 7.28 7.29 1z0eE1 PHE 498 HE2 0.02 -0.02 -0.17 -0.04 7.38 7.17 1z0eE1 PHE 498 HZ 0.02 -0.04 -0.12 -0.04 7.32 7.14 1z0eE1 VAL 499 H 0.14 0.56 0.17 -0.55 8.24 8.56 1z0eE1 VAL 499 HA 0.05 -0.01 0.54 -0.75 4.13 3.95 1z0eE1 VAL 499 HB 0.11 0.00 0.05 -0.04 2.12 2.24 1z0eE1 VAL 499 HG13 0.07 0.01 -0.10 -0.04 0.97 0.92 1z0eE1 VAL 499 HG23 0.06 0.03 -0.13 -0.04 0.95 0.86 1z0eE1 GLY 500 H -0.05 0.06 0.08 -0.55 8.43 7.98 1z0eE1 GLY 500 HA2 -0.27 -0.05 0.36 -0.51 4.01 3.53 1z0eE1 GLY 500 HA3 -0.53 0.19 0.52 -0.51 4.01 3.68 1z0eE1 THR 501 H -0.36 0.14 0.08 -0.55 8.28 7.59 1z0eE1 THR 501 HA -0.19 0.13 0.77 -0.75 4.39 4.35 1z0eE1 THR 501 HB -0.14 -0.02 0.19 -0.04 4.32 4.31 1z0eE1 THR 501 HG23 -0.07 0.00 -0.05 -0.04 1.22 1.06 1z0eE1 TYR 502 H -0.17 0.31 0.07 -0.55 8.29 7.95 1z0eE1 TYR 502 HA -0.04 0.21 0.85 -0.75 4.56 4.83 1z0eE1 TYR 502 HB2 -0.07 -0.03 -0.03 -0.04 3.06 2.88 1z0eE1 TYR 502 HB3 -0.06 0.01 0.06 -0.04 2.98 2.95 1z0eE1 TYR 502 HD2 -0.06 -0.00 -0.07 -0.04 7.15 6.98 1z0eE1 TYR 502 HE2 -0.09 0.13 0.03 -0.04 6.85 6.88 1z0eE1 GLU 503 H 0.11 0.41 0.21 -0.55 8.60 8.78 1z0eE1 GLU 503 HA 0.02 0.08 0.65 -0.75 4.29 4.29 1z0eE1 GLU 503 HB2 0.03 0.03 -0.01 -0.04 2.09 2.10 1z0eE1 GLU 503 HB3 0.01 0.00 0.01 -0.04 1.99 1.97 1z0eE1 GLU 503 HG2 0.00 0.13 -0.09 -0.04 2.34 2.34 1z0eE1 GLU 503 HG3 0.00 0.04 -0.11 -0.04 2.34 2.23 1z0eE1 GLY 504 H -0.00 0.17 0.13 -0.55 8.43 8.18 1z0eE1 GLY 504 HA2 -0.01 0.05 0.30 -0.51 4.01 3.84 1z0eE1 GLY 504 HA3 -0.01 0.01 0.41 -0.51 4.01 3.91 1z0eE1 VAL 505 H -0.02 0.01 -0.38 -0.55 8.24 7.29 1z0eE1 VAL 505 HA -0.06 0.35 0.82 -0.75 4.13 4.49 1z0eE1 VAL 505 HB -0.10 -0.01 -0.23 -0.04 2.12 1.74 1z0eE1 VAL 505 HG13 -0.14 0.03 -0.24 -0.04 0.97 0.58 1z0eE1 VAL 505 HG23 0.00 -0.01 -0.27 -0.04 0.95 0.63 1z0eE1 GLU 506 H -0.06 0.50 0.21 -0.55 8.60 8.70 1z0eE1 GLU 506 HA -0.05 0.04 0.73 -0.75 4.29 4.26 1z0eE1 GLU 506 HB2 -0.04 0.08 0.09 -0.04 2.09 2.18 1z0eE1 GLU 506 HB3 -0.04 0.00 0.05 -0.04 1.99 1.97 1z0eE1 GLU 506 HG2 -0.02 -0.01 0.00 -0.04 2.34 2.27 1z0eE1 GLU 506 HG3 -0.03 0.02 0.04 -0.04 2.34 2.32 1z0eE1 GLY 507 H -0.06 0.07 0.05 -0.55 8.43 7.95 1z0eE1 GLY 507 HA2 -0.07 0.21 0.71 -0.51 4.01 4.35 1z0eE1 GLY 507 HA3 -0.07 -0.01 0.25 -0.51 4.01 3.68 1z0eE1 ASP 508 H -0.02 0.15 0.16 -0.55 8.40 8.15 1z0eE1 ASP 508 HA -0.01 0.09 0.61 -0.75 4.63 4.57 1z0eE1 ASP 508 HB2 0.01 -0.04 0.01 -0.04 2.71 2.65 1z0eE1 ASP 508 HB3 0.00 0.03 -0.12 -0.04 2.70 2.58 1z0eE1 SER 509 H 0.00 0.16 0.09 -0.55 8.46 8.17 1z0eE1 SER 509 HA 0.01 0.02 0.66 -0.75 4.49 4.43 1z0eE1 SER 509 HB2 0.01 0.04 -0.02 -0.04 3.95 3.94 1z0eE1 SER 509 HB3 0.01 0.03 0.10 -0.04 3.93 4.02 1z0eE1 ALA 510 H 0.03 0.11 0.20 -0.55 8.40 8.19 1z0eE1 ALA 510 HA 0.04 0.00 0.32 -0.75 4.34 3.94 1z0eE1 ALA 510 HB3 0.03 0.03 0.00 -0.04 1.41 1.43 1z0eE1 SER 511 H 0.05 0.10 -0.18 -0.55 8.46 7.88 1z0eE1 SER 511 HA 0.03 0.28 0.31 -0.75 4.49 4.35 1z0eE1 SER 511 HB2 0.05 0.13 0.14 -0.04 3.95 4.22 1z0eE1 SER 511 HB3 0.09 -0.07 0.14 -0.04 3.93 4.04 1z0eE1 ILE 512 H 0.02 0.61 0.13 -0.55 8.25 8.47 1z0eE1 ILE 512 HA 0.03 0.01 0.35 -0.75 4.18 3.81 1z0eE1 ILE 512 HB 0.01 0.00 -0.18 -0.04 1.89 1.69 1z0eE1 ILE 512 HG12 0.02 0.09 -0.26 -0.04 1.49 1.29 1z0eE1 ILE 512 HG13 0.02 -0.04 -0.40 -0.04 1.21 0.74 1z0eE1 ILE 512 HG23 0.02 0.00 -0.40 -0.04 0.93 0.51 1z0eE1 ILE 512 HD13 0.01 0.02 -0.34 -0.04 0.88 0.53 1z0eE1 SER 513 H 0.03 0.14 -0.25 -0.55 8.46 7.83 1z0eE1 SER 513 HA 0.03 0.12 0.43 -0.75 4.49 4.31 1z0eE1 SER 513 HB2 0.07 -0.06 -0.03 -0.04 3.95 3.89 1z0eE1 SER 513 HB3 0.06 0.10 -0.12 -0.04 3.93 3.93 1z0eE1 ILE 514 H 0.06 0.34 -0.20 -0.55 8.25 7.89 1z0eE1 ILE 514 HA 0.01 0.09 0.36 -0.75 4.18 3.88 1z0eE1 ILE 514 HB 0.06 0.11 0.07 -0.04 1.89 2.10 1z0eE1 ILE 514 HG12 0.04 0.03 -0.08 -0.04 1.49 1.44 1z0eE1 ILE 514 HG13 0.15 -0.05 -0.06 -0.04 1.21 1.21 1z0eE1 ILE 514 HG23 0.00 -0.01 -0.13 -0.04 0.93 0.76 1z0eE1 ILE 514 HD13 0.27 -0.02 -0.09 -0.04 0.88 1.00 1z0eE1 ALA 515 H 0.03 0.35 -0.11 -0.55 8.40 8.12 1z0eE1 ALA 515 HA 0.03 0.04 0.23 -0.75 4.34 3.88 1z0eE1 ALA 515 HB3 0.03 0.02 -0.04 -0.04 1.41 1.39 1z0eE1 THR 516 H 0.02 0.62 -0.41 -0.55 8.28 7.96 1z0eE1 THR 516 HA 0.00 0.03 0.47 -0.75 4.39 4.14 1z0eE1 THR 516 HB 0.01 0.07 -0.02 -0.04 4.32 4.34 1z0eE1 THR 516 HG23 0.00 0.00 -0.17 -0.04 1.22 1.01 1z0eE1 ALA 517 H 0.01 0.41 -0.30 -0.55 8.40 7.97 1z0eE1 ALA 517 HA 0.01 0.01 0.22 -0.75 4.34 3.82 1z0eE1 ALA 517 HB3 -0.01 0.05 -0.06 -0.04 1.41 1.35 1z0eE1 VAL 518 H 0.01 0.53 -0.26 -0.55 8.24 7.97 1z0eE1 VAL 518 HA 0.01 0.02 0.24 -0.75 4.13 3.65 1z0eE1 VAL 518 HB 0.02 0.12 0.03 -0.04 2.12 2.24 1z0eE1 VAL 518 HG13 0.02 -0.00 -0.25 -0.04 0.97 0.70 1z0eE1 VAL 518 HG23 -0.00 -0.01 -0.11 -0.04 0.95 0.79 1z0eE1 ILE 519 H 0.02 0.53 -0.11 -0.55 8.25 8.14 1z0eE1 ILE 519 HA 0.04 0.04 0.54 -0.75 4.18 4.05 1z0eE1 ILE 519 HB 0.01 0.06 0.08 -0.04 1.89 1.99 1z0eE1 ILE 519 HG12 0.09 -0.02 -0.01 -0.04 1.49 1.51 1z0eE1 ILE 519 HG13 0.05 0.04 0.06 -0.04 1.21 1.31 1z0eE1 ILE 519 HG23 0.03 -0.00 -0.12 -0.04 0.93 0.79 1z0eE1 ILE 519 HD13 0.04 -0.02 -0.08 -0.04 0.88 0.77 1z0eE1 SER 520 H 0.02 0.57 -0.37 -0.55 8.46 8.13 1z0eE1 SER 520 HA 0.02 0.07 0.32 -0.75 4.49 4.15 1z0eE1 SER 520 HB2 0.02 0.06 0.11 -0.04 3.95 4.10 1z0eE1 SER 520 HB3 0.02 0.13 0.25 -0.04 3.93 4.28 1z0eE1 ALA 521 H 0.02 0.41 -0.21 -0.55 8.40 8.07 1z0eE1 ALA 521 HA 0.02 -0.02 0.15 -0.75 4.34 3.74 1z0eE1 ALA 521 HB3 0.01 0.00 0.01 -0.04 1.41 1.39 1z0eE1 ILE 522 H 0.02 0.62 -0.08 -0.55 8.25 8.27 1z0eE1 ILE 522 HA 0.02 0.01 0.37 -0.75 4.18 3.83 1z0eE1 ILE 522 HB 0.04 0.07 0.08 -0.04 1.89 2.03 1z0eE1 ILE 522 HG12 0.03 0.21 0.03 -0.04 1.49 1.72 1z0eE1 ILE 522 HG13 0.03 -0.09 -0.12 -0.04 1.21 1.00 1z0eE1 ILE 522 HG23 0.03 -0.02 -0.28 -0.04 0.93 0.63 1z0eE1 ILE 522 HD13 0.02 -0.02 -0.12 -0.04 0.88 0.71 1z0eE1 GLU 523 H 0.03 0.62 -0.19 -0.55 8.60 8.52 1z0eE1 GLU 523 HA 0.03 0.09 0.65 -0.75 4.29 4.30 1z0eE1 GLU 523 HB2 0.02 0.10 0.04 -0.04 2.09 2.21 1z0eE1 GLU 523 HB3 0.03 -0.08 -0.00 -0.04 1.99 1.89 1z0eE1 GLU 523 HG2 0.05 0.02 -0.01 -0.04 2.34 2.37 1z0eE1 GLU 523 HG3 0.05 -0.07 -0.04 -0.04 2.34 2.25 1z0eE1 GLY 524 H 0.02 0.38 -0.27 -0.55 8.43 8.02 1z0eE1 GLY 524 HA2 0.01 -0.02 0.27 -0.51 4.01 3.76 1z0eE1 GLY 524 HA3 0.01 0.02 0.49 -0.51 4.01 4.02 1z0eE1 ILE 525 H 0.02 0.38 -0.02 -0.55 8.25 8.08 1z0eE1 ILE 525 HA 0.00 0.17 0.81 -0.75 4.18 4.40 1z0eE1 ILE 525 HB 0.01 -0.03 0.02 -0.04 1.89 1.85 1z0eE1 ILE 525 HG12 0.00 -0.06 -0.24 -0.04 1.49 1.14 1z0eE1 ILE 525 HG13 0.01 0.15 -0.62 -0.04 1.21 0.71 1z0eE1 ILE 525 HG23 -0.00 -0.00 -0.11 -0.04 0.93 0.77 1z0eE1 ILE 525 HD13 0.01 -0.01 -0.26 -0.04 0.88 0.58 1z0eE1 PRO 526 HA 0.07 0.04 0.06 -0.51 4.44 4.10 1z0eE1 PRO 526 HB2 0.18 0.01 -0.22 -0.04 2.28 2.21 1z0eE1 PRO 526 HB3 0.12 -0.06 -0.39 -0.04 2.02 1.64 1z0eE1 PRO 526 HG2 -0.01 0.04 -0.01 -0.04 2.03 2.01 1z0eE1 PRO 526 HG3 0.03 0.04 -0.05 -0.04 2.03 2.01 1z0eE1 PRO 526 HD2 -0.02 0.08 0.14 -0.04 3.68 3.84 1z0eE1 PRO 526 HD3 0.00 0.33 0.18 -0.04 3.65 4.12 1z0eE1 VAL 527 H 0.09 0.52 0.18 -0.55 8.24 8.48 1z0eE1 VAL 527 HA 0.11 0.29 0.79 -0.75 4.13 4.57 1z0eE1 VAL 527 HB 0.02 0.20 0.23 -0.04 2.12 2.53 1z0eE1 VAL 527 HG13 -0.00 -0.03 -0.16 -0.04 0.97 0.74 1z0eE1 VAL 527 HG23 0.03 -0.04 -0.12 -0.04 0.95 0.78 1z0eE1 ASP 528 H -0.02 0.64 0.32 -0.55 8.40 8.79 1z0eE1 ASP 528 HA -0.87 0.07 0.52 -0.75 4.63 3.61 1z0eE1 ASP 528 HB2 -0.18 0.11 0.12 -0.04 2.71 2.72 1z0eE1 ASP 528 HB3 -0.10 0.01 0.28 -0.04 2.70 2.84 1z0eE1 GLN 529 H -0.26 0.64 0.28 -0.55 8.47 8.59 1z0eE1 GLN 529 HA -0.06 0.08 0.38 -0.75 4.36 4.01 1z0eE1 GLN 529 HB2 -0.09 -0.03 -0.35 -0.04 2.15 1.64 1z0eE1 GLN 529 HB3 -0.04 0.02 -0.21 -0.04 2.02 1.75 1z0eE1 GLN 529 HG2 -0.08 0.11 -0.18 -0.04 2.40 2.21 1z0eE1 GLN 529 HG3 -0.03 -0.04 -0.20 -0.04 2.39 2.07 1z0eE1 GLN 529 HE21 -0.00 0.33 -0.20 -0.04 6.97 7.05 1z0eE1 GLN 529 HE22 -0.04 0.20 -0.25 -0.04 7.69 7.56 1z0eE1 SER 530 H -0.15 0.04 -0.29 -0.55 8.46 7.52 1z0eE1 SER 530 HA -0.05 0.35 0.69 -0.75 4.49 4.72 1z0eE1 SER 530 HB2 -0.05 -0.07 0.29 -0.04 3.95 4.08 1z0eE1 SER 530 HB3 -0.08 -0.01 0.18 -0.04 3.93 3.98 1z0eE1 VAL 531 H -0.05 0.33 -0.37 -0.55 8.24 7.60 1z0eE1 VAL 531 HA -0.02 0.23 0.77 -0.75 4.13 4.35 1z0eE1 VAL 531 HB -0.03 0.09 0.12 -0.04 2.12 2.26 1z0eE1 VAL 531 HG13 -0.01 -0.03 -0.21 -0.04 0.97 0.68 1z0eE1 VAL 531 HG23 -0.03 -0.01 -0.07 -0.04 0.95 0.80 1z0eE1 ALA 532 H -0.01 0.62 0.37 -0.55 8.40 8.84 1z0eE1 ALA 532 HA 0.01 0.38 0.79 -0.75 4.34 4.78 1z0eE1 ALA 532 HB3 0.02 -0.01 0.03 -0.04 1.41 1.40 1z0eE1 MET 533 H 0.01 0.52 0.29 -0.55 8.47 8.74 1z0eE1 MET 533 HA -0.00 0.29 0.75 -0.75 4.52 4.80 1z0eE1 MET 533 HB2 0.00 -0.05 -0.05 -0.04 2.15 2.02 1z0eE1 MET 533 HB3 0.00 0.05 -0.08 -0.04 2.03 1.96 1z0eE1 MET 533 HG2 0.01 0.17 -0.09 -0.04 2.63 2.68 1z0eE1 MET 533 HG3 0.02 -0.19 -0.27 -0.04 2.56 2.08 1z0eE1 MET 533 HE3 0.01 0.04 -0.20 -0.04 2.10 1.90 1z0eE1 THR 534 H -0.00 0.65 0.25 -0.55 8.28 8.63 1z0eE1 THR 534 HA 0.01 -0.01 0.61 -0.75 4.39 4.25 1z0eE1 THR 534 HB -0.01 0.09 -0.20 -0.04 4.32 4.16 1z0eE1 THR 534 HG23 -0.01 0.03 -0.09 -0.04 1.22 1.11 1z0eE1 GLY 535 H 0.01 0.14 0.13 -0.55 8.43 8.16 1z0eE1 GLY 535 HA2 0.01 0.12 0.39 -0.51 4.01 4.02 1z0eE1 GLY 535 HA3 0.01 0.17 0.48 -0.51 4.01 4.16 1z0eE1 SER 536 H 0.01 0.46 0.19 -0.55 8.46 8.57 1z0eE1 SER 536 HA 0.02 0.26 0.73 -0.75 4.49 4.75 1z0eE1 SER 536 HB2 0.01 -0.04 0.02 -0.04 3.95 3.91 1z0eE1 SER 536 HB3 0.01 0.05 -0.07 -0.04 3.93 3.88 1z0eE1 LEU 537 H 0.02 0.58 0.23 -0.55 8.37 8.65 1z0eE1 LEU 537 HA 0.03 0.29 1.02 -0.75 4.35 4.94 1z0eE1 LEU 537 HB2 0.03 -0.10 -0.05 -0.04 1.64 1.48 1z0eE1 LEU 537 HB3 0.03 0.04 0.14 -0.04 1.64 1.81 1z0eE1 LEU 537 HG 0.04 0.23 -0.22 -0.04 1.64 1.65 1z0eE1 LEU 537 HD13 0.04 -0.00 -0.13 -0.04 0.93 0.80 1z0eE1 LEU 537 HD23 0.05 -0.02 -0.12 -0.04 0.89 0.76 1z0eE1 SER 538 H 0.03 0.45 0.26 -0.55 8.46 8.65 1z0eE1 SER 538 HA 0.03 0.16 0.71 -0.75 4.49 4.63 1z0eE1 SER 538 HB2 0.03 0.03 0.13 -0.04 3.95 4.09 1z0eE1 SER 538 HB3 0.03 0.13 0.10 -0.04 3.93 4.14 1z0eE1 VAL 539 H 0.03 0.15 0.16 -0.55 8.24 8.04 1z0eE1 VAL 539 HA 0.05 0.18 0.40 -0.75 4.13 4.00 1z0eE1 VAL 539 HB 0.03 0.08 0.13 -0.04 2.12 2.32 1z0eE1 VAL 539 HG13 0.02 0.00 0.07 -0.04 0.97 1.02 1z0eE1 VAL 539 HG23 0.03 0.00 -0.09 -0.04 0.95 0.85 1z0eE1 LYS 540 H 0.04 -0.01 -0.12 -0.55 8.42 7.78 1z0eE1 LYS 540 HA 0.09 0.27 0.77 -0.75 4.32 4.70 1z0eE1 LYS 540 HB2 0.05 -0.08 0.07 -0.04 1.87 1.87 1z0eE1 LYS 540 HB3 0.07 0.06 0.10 -0.04 1.79 1.98 1z0eE1 LYS 540 HG2 0.04 0.09 0.01 -0.04 1.46 1.56 1z0eE1 LYS 540 HG3 0.04 -0.08 -0.14 -0.04 1.46 1.24 1z0eE1 LYS 540 HD2 0.03 0.01 0.01 -0.04 1.69 1.69 1z0eE1 LYS 540 HD3 0.02 0.05 -0.01 -0.04 1.68 1.70 1z0eE1 LYS 540 HE2 0.02 -0.05 0.01 -0.04 2.99 2.94 1z0eE1 LYS 540 HE3 0.02 0.03 -0.00 -0.04 2.99 3.00 1z0eE1 GLY 541 H 0.06 0.27 -0.45 -0.55 8.43 7.77 1z0eE1 GLY 541 HA2 0.07 0.07 0.23 -0.51 4.01 3.87 1z0eE1 GLY 541 HA3 0.08 0.18 0.60 -0.51 4.01 4.35 1z0eE1 GLU 542 H 0.04 -0.05 -0.05 -0.55 8.60 7.99 1z0eE1 GLU 542 HA 0.02 0.25 0.97 -0.75 4.29 4.78 1z0eE1 GLU 542 HB2 0.03 -0.10 0.04 -0.04 2.09 2.01 1z0eE1 GLU 542 HB3 0.02 0.12 0.10 -0.04 1.99 2.19 1z0eE1 GLU 542 HG2 0.04 -0.11 -0.12 -0.04 2.34 2.10 1z0eE1 GLU 542 HG3 0.03 0.01 -0.02 -0.04 2.34 2.32 1z0eE1 VAL 543 H 0.02 0.66 0.16 -0.55 8.24 8.52 1z0eE1 VAL 543 HA 0.02 0.24 0.79 -0.75 4.13 4.42 1z0eE1 VAL 543 HB 0.01 -0.02 -0.19 -0.04 2.12 1.89 1z0eE1 VAL 543 HG13 0.01 -0.01 -0.19 -0.04 0.97 0.73 1z0eE1 VAL 543 HG23 0.01 -0.02 -0.44 -0.04 0.95 0.46 1z0eE1 LEU 544 H 0.01 0.82 0.35 -0.55 8.37 9.01 1z0eE1 LEU 544 HA 0.01 0.09 0.54 -0.75 4.35 4.24 1z0eE1 LEU 544 HB2 0.01 -0.07 0.00 -0.04 1.64 1.54 1z0eE1 LEU 544 HB3 0.01 0.05 0.02 -0.04 1.64 1.68 1z0eE1 LEU 544 HG 0.02 0.10 -0.14 -0.04 1.64 1.58 1z0eE1 LEU 544 HD13 0.01 -0.03 -0.18 -0.04 0.93 0.70 1z0eE1 LEU 544 HD23 0.01 -0.01 -0.09 -0.04 0.89 0.76 1z0eE1 PRO 545 HA 0.00 0.06 0.37 -0.51 4.44 4.36 1z0eE1 PRO 545 HB2 -0.00 0.09 -0.06 -0.04 2.28 2.27 1z0eE1 PRO 545 HB3 0.00 -0.06 -0.15 -0.04 2.02 1.77 1z0eE1 PRO 545 HG2 0.00 0.05 -0.01 -0.04 2.03 2.03 1z0eE1 PRO 545 HG3 0.00 0.06 0.01 -0.04 2.03 2.06 1z0eE1 PRO 545 HD2 0.01 0.09 0.17 -0.04 3.68 3.91 1z0eE1 PRO 545 HD3 0.01 0.12 0.22 -0.04 3.65 3.96 1z0eE1 VAL 546 H -0.00 0.31 0.23 -0.55 8.24 8.23 1z0eE1 VAL 546 HA -0.00 0.13 0.75 -0.75 4.13 4.25 1z0eE1 VAL 546 HB -0.01 0.01 0.09 -0.04 2.12 2.17 1z0eE1 VAL 546 HG13 0.00 0.01 -0.23 -0.04 0.97 0.71 1z0eE1 VAL 546 HG23 -0.00 0.01 -0.12 -0.04 0.95 0.80 1z0eE1 GLY 547 H -0.01 0.11 0.13 -0.55 8.43 8.12 1z0eE1 GLY 547 HA2 -0.01 0.12 0.69 -0.51 4.01 4.29 1z0eE1 GLY 547 HA3 -0.01 0.09 0.36 -0.51 4.01 3.93 1z0eE1 GLY 548 H -0.01 0.15 0.18 -0.55 8.43 8.20 1z0eE1 GLY 548 HA2 -0.02 0.04 0.35 -0.51 4.01 3.87 1z0eE1 GLY 548 HA3 -0.02 0.15 0.20 -0.51 4.01 3.83 1z0eE1 VAL 549 H -0.01 0.14 -0.12 -0.55 8.24 7.69 1z0eE1 VAL 549 HA -0.01 0.11 0.09 -0.75 4.13 3.57 1z0eE1 VAL 549 HB -0.01 0.02 0.01 -0.04 2.12 2.11 1z0eE1 VAL 549 HG13 -0.00 0.02 -0.22 -0.04 0.97 0.72 1z0eE1 VAL 549 HG23 -0.01 0.03 -0.13 -0.04 0.95 0.80 1z0eE1 THR 550 H -0.01 0.08 -0.10 -0.55 8.28 7.70 1z0eE1 THR 550 HA 0.00 0.09 0.41 -0.75 4.39 4.13 1z0eE1 THR 550 HB -0.01 -0.02 0.13 -0.04 4.32 4.37 1z0eE1 THR 550 HG23 -0.02 0.02 -0.16 -0.04 1.22 1.03 1z0eE1 GLN 551 H -0.01 0.08 -0.24 -0.55 8.47 7.75 1z0eE1 GLN 551 HA -0.01 0.02 0.50 -0.75 4.36 4.12 1z0eE1 GLN 551 HB2 -0.02 0.09 0.12 -0.04 2.15 2.30 1z0eE1 GLN 551 HB3 -0.02 0.11 0.04 -0.04 2.02 2.10 1z0eE1 GLN 551 HG2 -0.02 0.27 0.05 -0.04 2.40 2.65 1z0eE1 GLN 551 HG3 -0.02 -0.08 -0.02 -0.04 2.39 2.22 1z0eE1 GLN 551 HE21 -0.02 -0.01 0.01 -0.04 6.97 6.91 1z0eE1 GLN 551 HE22 -0.02 0.04 -0.03 -0.04 7.69 7.63 1z0eE1 LYS 552 H -0.02 0.55 -0.03 -0.55 8.42 8.37 1z0eE1 LYS 552 HA -0.02 0.07 0.51 -0.75 4.32 4.13 1z0eE1 LYS 552 HB2 -0.01 0.08 0.04 -0.04 1.87 1.93 1z0eE1 LYS 552 HB3 -0.01 -0.02 -0.10 -0.04 1.79 1.62 1z0eE1 LYS 552 HG2 -0.03 0.01 -0.22 -0.04 1.46 1.18 1z0eE1 LYS 552 HG3 -0.03 0.19 -0.02 -0.04 1.46 1.57 1z0eE1 LYS 552 HD2 -0.02 -0.00 -0.29 -0.04 1.69 1.34 1z0eE1 LYS 552 HD3 -0.02 -0.06 -0.15 -0.04 1.68 1.41 1z0eE1 LYS 552 HE2 -0.03 0.08 -0.26 -0.04 2.99 2.74 1z0eE1 LYS 552 HE3 -0.03 -0.03 -0.29 -0.04 2.99 2.60 1z0eE1 ILE 553 H 0.01 0.44 -0.32 -0.55 8.25 7.82 1z0eE1 ILE 553 HA 0.01 0.07 0.27 -0.75 4.18 3.78 1z0eE1 ILE 553 HB 0.03 0.05 0.08 -0.04 1.89 2.01 1z0eE1 ILE 553 HG12 0.00 -0.01 -0.14 -0.04 1.49 1.30 1z0eE1 ILE 553 HG13 0.00 0.26 0.02 -0.04 1.21 1.45 1z0eE1 ILE 553 HG23 0.03 -0.01 -0.17 -0.04 0.93 0.74 1z0eE1 ILE 553 HD13 0.00 -0.03 -0.13 -0.04 0.88 0.67 1z0eE1 GLU 554 H 0.04 0.53 -0.02 -0.55 8.60 8.60 1z0eE1 GLU 554 HA 0.22 0.02 0.50 -0.75 4.29 4.28 1z0eE1 GLU 554 HB2 0.03 0.04 0.19 -0.04 2.09 2.31 1z0eE1 GLU 554 HB3 0.09 -0.03 0.06 -0.04 1.99 2.07 1z0eE1 GLU 554 HG2 -0.14 -0.05 0.06 -0.04 2.34 2.17 1z0eE1 GLU 554 HG3 0.08 0.02 0.06 -0.04 2.34 2.46 1z0eE1 ALA 555 H 0.02 0.57 -0.33 -0.55 8.40 8.12 1z0eE1 ALA 555 HA 0.03 0.01 0.44 -0.75 4.34 4.06 1z0eE1 ALA 555 HB3 -0.02 0.00 -0.17 -0.04 1.41 1.19 1z0eE1 ALA 556 H 0.02 0.37 -0.25 -0.55 8.40 7.99 1z0eE1 ALA 556 HA 0.04 0.04 0.54 -0.75 4.34 4.21 1z0eE1 ALA 556 HB3 0.01 0.01 -0.03 -0.04 1.41 1.35 1z0eE1 ILE 557 H 0.01 0.55 -0.16 -0.55 8.25 8.10 1z0eE1 ILE 557 HA -0.06 0.17 0.46 -0.75 4.18 3.99 1z0eE1 ILE 557 HB -0.04 0.05 0.20 -0.04 1.89 2.06 1z0eE1 ILE 557 HG12 -0.14 0.02 -0.12 -0.04 1.49 1.21 1z0eE1 ILE 557 HG13 -0.04 0.07 -0.06 -0.04 1.21 1.14 1z0eE1 ILE 557 HG23 -0.47 -0.02 -0.13 -0.04 0.93 0.27 1z0eE1 ILE 557 HD13 -0.07 -0.06 -0.10 -0.04 0.88 0.62 1z0eE1 GLN 558 H 0.04 0.63 0.04 -0.55 8.47 8.64 1z0eE1 GLN 558 HA 0.03 -0.04 0.41 -0.75 4.36 4.01 1z0eE1 GLN 558 HB2 0.05 0.08 0.21 -0.04 2.15 2.46 1z0eE1 GLN 558 HB3 0.06 0.02 -0.05 -0.04 2.02 2.01 1z0eE1 GLN 558 HG2 0.05 -0.06 0.01 -0.04 2.40 2.36 1z0eE1 GLN 558 HG3 0.05 -0.02 0.07 -0.04 2.39 2.45 1z0eE1 GLN 558 HE21 0.09 -0.06 -0.00 -0.04 6.97 6.95 1z0eE1 GLN 558 HE22 0.05 -0.02 0.00 -0.04 7.69 7.69 1z0eE1 ALA 559 H 0.06 0.23 -0.68 -0.55 8.40 7.46 1z0eE1 ALA 559 HA 0.11 0.03 0.38 -0.75 4.34 4.11 1z0eE1 ALA 559 HB3 0.24 -0.01 0.10 -0.04 1.41 1.69 1z0eE1 GLY 560 H -0.00 0.53 -0.23 -0.55 8.43 8.19 1z0eE1 GLY 560 HA2 -0.03 0.00 0.32 -0.51 4.01 3.79 1z0eE1 GLY 560 HA3 -0.04 0.01 0.53 -0.51 4.01 3.99 1z0eE1 LEU 561 H 0.00 0.18 -0.15 -0.55 8.37 7.85 1z0eE1 LEU 561 HA -0.03 0.08 0.48 -0.75 4.35 4.13 1z0eE1 LEU 561 HB2 0.01 -0.00 0.03 -0.04 1.64 1.63 1z0eE1 LEU 561 HB3 -0.01 0.06 -0.06 -0.04 1.64 1.60 1z0eE1 LEU 561 HG 0.02 0.02 -0.07 -0.04 1.64 1.57 1z0eE1 LEU 561 HD13 0.09 -0.04 -0.01 -0.04 0.93 0.92 1z0eE1 LEU 561 HD23 0.01 -0.01 -0.10 -0.04 0.89 0.75 1z0eE1 LYS 562 H -0.03 0.68 0.47 -0.55 8.42 8.99 1z0eE1 LYS 562 HA -0.03 0.20 0.50 -0.75 4.32 4.24 1z0eE1 LYS 562 HB2 -0.03 -0.03 0.18 -0.04 1.87 1.95 1z0eE1 LYS 562 HB3 -0.02 -0.09 0.08 -0.04 1.79 1.72 1z0eE1 LYS 562 HG2 -0.03 0.03 0.16 -0.04 1.46 1.57 1z0eE1 LYS 562 HG3 -0.02 -0.10 0.08 -0.04 1.46 1.37 1z0eE1 LYS 562 HD2 -0.03 0.02 -0.03 -0.04 1.69 1.62 1z0eE1 LYS 562 HD3 -0.03 0.32 -0.02 -0.04 1.68 1.91 1z0eE1 LYS 562 HE2 -0.03 0.05 0.05 -0.04 2.99 3.02 1z0eE1 LYS 562 HE3 -0.02 -0.10 0.05 -0.04 2.99 2.88 1z0eE1 LYS 563 H -0.03 0.50 0.37 -0.55 8.42 8.70 1z0eE1 LYS 563 HA -0.03 0.22 0.92 -0.75 4.32 4.68 1z0eE1 LYS 563 HB2 -0.03 -0.04 0.08 -0.04 1.87 1.83 1z0eE1 LYS 563 HB3 -0.05 0.00 0.03 -0.04 1.79 1.73 1z0eE1 LYS 563 HG2 -0.03 -0.00 0.02 -0.04 1.46 1.41 1z0eE1 LYS 563 HG3 -0.02 -0.03 -0.31 -0.04 1.46 1.05 1z0eE1 LYS 563 HD2 -0.01 -0.03 -0.06 -0.04 1.69 1.55 1z0eE1 LYS 563 HD3 -0.01 0.05 -0.02 -0.04 1.68 1.65 1z0eE1 LYS 563 HE2 0.00 -0.02 -0.02 -0.04 2.99 2.91 1z0eE1 LYS 563 HE3 0.00 -0.02 -0.04 -0.04 2.99 2.89 1z0eE1 VAL 564 H -0.03 0.71 0.28 -0.55 8.24 8.64 1z0eE1 VAL 564 HA -0.02 0.29 0.78 -0.75 4.13 4.43 1z0eE1 VAL 564 HB -0.01 0.03 -0.09 -0.04 2.12 2.02 1z0eE1 VAL 564 HG13 -0.02 -0.04 -0.08 -0.04 0.97 0.80 1z0eE1 VAL 564 HG23 -0.01 -0.04 -0.44 -0.04 0.95 0.42 1z0eE1 ILE 565 H -0.02 0.75 0.34 -0.55 8.25 8.77 1z0eE1 ILE 565 HA -0.05 0.27 0.78 -0.75 4.18 4.43 1z0eE1 ILE 565 HB -0.01 -0.04 0.17 -0.04 1.89 1.97 1z0eE1 ILE 565 HG12 -0.10 0.04 -0.05 -0.04 1.49 1.34 1z0eE1 ILE 565 HG13 -0.05 -0.03 -0.12 -0.04 1.21 0.98 1z0eE1 ILE 565 HG23 -0.01 -0.01 -0.17 -0.04 0.93 0.70 1z0eE1 ILE 565 HD13 0.03 -0.01 -0.12 -0.04 0.88 0.74 1z0eE1 ILE 566 H -0.03 0.60 0.28 -0.55 8.25 8.55 1z0eE1 ILE 566 HA -0.01 0.20 0.86 -0.75 4.18 4.48 1z0eE1 ILE 566 HB -0.01 -0.03 -0.05 -0.04 1.89 1.76 1z0eE1 ILE 566 HG12 -0.02 0.02 -0.28 -0.04 1.49 1.17 1z0eE1 ILE 566 HG13 -0.01 -0.02 -0.59 -0.04 1.21 0.55 1z0eE1 ILE 566 HG23 -0.01 0.01 -0.36 -0.04 0.93 0.53 1z0eE1 ILE 566 HD13 -0.01 -0.01 -0.28 -0.04 0.88 0.55 1z0eE1 PRO 567 HA 0.00 0.26 0.64 -0.51 4.44 4.84 1z0eE1 PRO 567 HB2 0.00 -0.22 -0.10 -0.04 2.28 1.92 1z0eE1 PRO 567 HB3 0.00 0.17 -0.31 -0.04 2.02 1.84 1z0eE1 PRO 567 HG2 0.00 -0.08 0.05 -0.04 2.03 1.96 1z0eE1 PRO 567 HG3 0.00 0.07 0.05 -0.04 2.03 2.12 1z0eE1 PRO 567 HD2 -0.00 -0.01 0.11 -0.04 3.68 3.74 1z0eE1 PRO 567 HD3 -0.00 0.22 0.04 -0.04 3.65 3.87 1z0eE1 LYS 568 H 0.00 0.77 0.33 -0.55 8.42 8.97 1z0eE1 LYS 568 HA -0.00 0.06 0.43 -0.75 4.32 4.05 1z0eE1 LYS 568 HB2 0.01 -0.00 -0.12 -0.04 1.87 1.71 1z0eE1 LYS 568 HB3 0.01 0.04 0.04 -0.04 1.79 1.84 1z0eE1 LYS 568 HG2 0.00 -0.00 -0.39 -0.04 1.46 1.03 1z0eE1 LYS 568 HG3 0.00 0.03 -0.05 -0.04 1.46 1.41 1z0eE1 LYS 568 HD2 0.01 0.03 -0.05 -0.04 1.69 1.64 1z0eE1 LYS 568 HD3 0.01 -0.02 -0.04 -0.04 1.68 1.59 1z0eE1 LYS 568 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.90 1z0eE1 LYS 568 HE3 0.01 -0.01 -0.09 -0.04 2.99 2.86 1z0eE1 ASP 569 H 0.00 0.16 -0.15 -0.55 8.40 7.87 1z0eE1 ASP 569 HA 0.00 0.09 0.38 -0.75 4.63 4.34 1z0eE1 ASP 569 HB2 0.00 -0.01 0.04 -0.04 2.71 2.70 1z0eE1 ASP 569 HB3 0.00 0.02 0.03 -0.04 2.70 2.71 1z0eE1 ASN 570 H -0.00 0.36 -0.48 -0.55 8.53 7.86 1z0eE1 ASN 570 HA -0.00 0.15 0.87 -0.75 4.76 5.02 1z0eE1 ASN 570 HB2 -0.00 0.19 0.02 -0.04 2.88 3.05 1z0eE1 ASN 570 HB3 -0.00 -0.07 0.08 -0.04 2.79 2.75 1z0eE1 ASN 570 HD21 -0.00 0.01 0.08 -0.04 7.03 7.08 1z0eE1 ASN 570 HD22 -0.00 0.02 0.08 -0.04 7.74 7.80 1z0eE1 ILE 571 H -0.00 0.52 -0.17 -0.55 8.25 8.05 1z0eE1 ILE 571 HA -0.00 0.06 0.33 -0.75 4.18 3.81 1z0eE1 ILE 571 HB -0.00 0.02 0.16 -0.04 1.89 2.03 1z0eE1 ILE 571 HG12 -0.01 -0.02 0.03 -0.04 1.49 1.46 1z0eE1 ILE 571 HG13 -0.00 0.11 0.15 -0.04 1.21 1.43 1z0eE1 ILE 571 HG23 -0.00 0.00 -0.14 -0.04 0.93 0.74 1z0eE1 ILE 571 HD13 -0.00 -0.01 0.04 -0.04 0.88 0.86 1z0eE1 ASP 572 H -0.00 0.15 -0.16 -0.55 8.40 7.84 1z0eE1 ASP 572 HA -0.00 0.13 0.37 -0.75 4.63 4.37 1z0eE1 ASP 572 HB2 -0.00 0.02 0.11 -0.04 2.71 2.80 1z0eE1 ASP 572 HB3 -0.00 -0.01 0.07 -0.04 2.70 2.72 1z0eE1 ASP 573 H -0.00 0.29 -0.80 -0.55 8.40 7.33 1z0eE1 ASP 573 HA -0.00 0.15 0.70 -0.75 4.63 4.73 1z0eE1 ASP 573 HB2 -0.00 0.14 0.00 -0.04 2.71 2.81 1z0eE1 ASP 573 HB3 -0.01 -0.15 0.14 -0.04 2.70 2.64 1z0eE1 VAL 574 H -0.00 0.59 -0.08 -0.55 8.24 8.19 1z0eE1 VAL 574 HA -0.00 0.00 0.79 -0.75 4.13 4.16 1z0eE1 VAL 574 HB -0.00 0.13 0.22 -0.04 2.12 2.44 1z0eE1 VAL 574 HG13 0.01 -0.06 -0.07 -0.04 0.97 0.81 1z0eE1 VAL 574 HG23 -0.00 0.03 -0.05 -0.04 0.95 0.89 1z0eE1 LEU 575 H -0.01 0.21 -0.08 -0.55 8.37 7.95 1z0eE1 LEU 575 HA -0.01 0.24 0.67 -0.75 4.35 4.50 1z0eE1 LEU 575 HB2 -0.01 -0.06 0.12 -0.04 1.64 1.65 1z0eE1 LEU 575 HB3 -0.01 -0.02 0.14 -0.04 1.64 1.70 1z0eE1 LEU 575 HG -0.01 0.09 -0.20 -0.04 1.64 1.49 1z0eE1 LEU 575 HD13 -0.01 0.02 -0.01 -0.04 0.93 0.89 1z0eE1 LEU 575 HD23 -0.01 -0.00 -0.01 -0.04 0.89 0.83 1z0eE1 LEU 576 H 0.00 0.26 -0.60 -0.55 8.37 7.48 1z0eE1 LEU 576 HA 0.01 0.02 0.73 -0.75 4.35 4.36 1z0eE1 LEU 576 HB2 0.02 0.03 -0.01 -0.04 1.64 1.63 1z0eE1 LEU 576 HB3 0.03 0.07 -0.19 -0.04 1.64 1.51 1z0eE1 LEU 576 HG 0.11 -0.12 -0.08 -0.04 1.64 1.51 1z0eE1 LEU 576 HD13 0.05 0.00 -0.11 -0.04 0.93 0.83 1z0eE1 LEU 576 HD23 0.04 0.04 -0.14 -0.04 0.89 0.79 1z0eE1 ASP 577 H 0.01 -0.02 0.10 -0.55 8.40 7.94 1z0eE1 ASP 577 HA 0.00 0.27 0.43 -0.75 4.63 4.57 1z0eE1 ASP 577 HB2 -0.01 -0.11 0.19 -0.04 2.71 2.74 1z0eE1 ASP 577 HB3 -0.03 0.15 -0.00 -0.04 2.70 2.78 1z0eE1 ALA 578 H 0.00 0.16 0.13 -0.55 8.40 8.15 1z0eE1 ALA 578 HA 0.02 0.23 0.54 -0.75 4.34 4.37 1z0eE1 ALA 578 HB3 0.01 0.02 0.10 -0.04 1.41 1.50 1z0eE1 GLU 579 H 0.03 -0.09 -0.22 -0.55 8.60 7.78 1z0eE1 GLU 579 HA 0.06 0.24 0.78 -0.75 4.29 4.62 1z0eE1 GLU 579 HB2 0.04 -0.13 0.11 -0.04 2.09 2.07 1z0eE1 GLU 579 HB3 0.28 0.08 -0.06 -0.04 1.99 2.25 1z0eE1 GLU 579 HG2 0.02 -0.05 -0.02 -0.04 2.34 2.25 1z0eE1 GLU 579 HG3 0.04 0.01 0.00 -0.04 2.34 2.36 1z0eE1 HIS 580 H 0.15 -0.11 -0.09 -0.55 8.41 7.83 1z0eE1 HIS 580 HA -0.00 0.19 0.25 -0.75 4.63 4.31 1z0eE1 HIS 580 HB2 -0.00 -0.15 0.09 -0.04 3.26 3.15 1z0eE1 HIS 580 HB3 -0.01 0.05 0.04 -0.04 3.20 3.24 1z0eE1 HIS 580 HD2 -0.00 -0.09 -0.24 -0.04 6.97 6.60 1z0eE1 HIS 580 HE1 -0.00 0.06 0.06 -0.04 7.75 7.83 1z0eE1 GLU 581 H 0.07 0.37 -0.24 -0.55 8.60 8.25 1z0eE1 GLU 581 HA 0.03 0.03 0.58 -0.75 4.29 4.17 1z0eE1 GLU 581 HB2 0.02 0.17 0.14 -0.04 2.09 2.39 1z0eE1 GLU 581 HB3 0.01 -0.01 0.10 -0.04 1.99 2.05 1z0eE1 GLU 581 HG2 0.01 -0.03 -0.03 -0.04 2.34 2.25 1z0eE1 GLU 581 HG3 0.02 0.00 -0.28 -0.04 2.34 2.04 1z0eE1 GLY 582 H -0.00 0.25 0.12 -0.55 8.43 8.25 1z0eE1 GLY 582 HA2 -0.01 0.01 0.29 -0.51 4.01 3.79 1z0eE1 GLY 582 HA3 -0.01 0.14 0.43 -0.51 4.01 4.07 1z0eE1 LYS 583 H -0.04 0.23 0.08 -0.55 8.42 8.13 1z0eE1 LYS 583 HA -0.06 0.11 0.26 -0.75 4.32 3.88 1z0eE1 LYS 583 HB2 -0.20 -0.02 0.04 -0.04 1.87 1.66 1z0eE1 LYS 583 HB3 -0.14 0.05 0.08 -0.04 1.79 1.74 1z0eE1 LYS 583 HG2 -0.08 -0.03 0.00 -0.04 1.46 1.30 1z0eE1 LYS 583 HG3 -0.34 -0.11 -0.04 -0.04 1.46 0.93 1z0eE1 LYS 583 HD2 -0.12 -0.00 -0.05 -0.04 1.69 1.48 1z0eE1 LYS 583 HD3 -0.06 0.01 -0.08 -0.04 1.68 1.51 1z0eE1 LYS 583 HE2 -0.01 0.09 -0.04 -0.04 2.99 2.98 1z0eE1 LYS 583 HE3 -0.01 -0.07 -0.16 -0.04 2.99 2.71 1z0eE1 ILE 584 H -0.03 0.11 -0.07 -0.55 8.25 7.71 1z0eE1 ILE 584 HA -0.03 0.34 0.82 -0.75 4.18 4.56 1z0eE1 ILE 584 HB -0.05 -0.00 -0.43 -0.04 1.89 1.37 1z0eE1 ILE 584 HG12 -0.03 -0.04 -0.37 -0.04 1.49 1.02 1z0eE1 ILE 584 HG13 -0.03 0.30 -0.32 -0.04 1.21 1.12 1z0eE1 ILE 584 HG23 -0.02 -0.05 -0.27 -0.04 0.93 0.55 1z0eE1 ILE 584 HD13 -0.02 -0.03 -0.45 -0.04 0.88 0.33 1z0eE1 GLU 585 H -0.03 0.67 0.32 -0.55 8.60 9.02 1z0eE1 GLU 585 HA -0.03 0.06 0.77 -0.75 4.29 4.35 1z0eE1 GLU 585 HB2 -0.02 0.08 0.18 -0.04 2.09 2.28 1z0eE1 GLU 585 HB3 -0.04 -0.07 0.12 -0.04 1.99 1.96 1z0eE1 GLU 585 HG2 -0.03 -0.03 -0.02 -0.04 2.34 2.22 1z0eE1 GLU 585 HG3 -0.03 0.04 0.01 -0.04 2.34 2.32 1z0eE1 VAL 586 H -0.03 0.18 0.10 -0.55 8.24 7.95 1z0eE1 VAL 586 HA -0.03 0.26 0.79 -0.75 4.13 4.39 1z0eE1 VAL 586 HB -0.02 -0.02 0.10 -0.04 2.12 2.14 1z0eE1 VAL 586 HG13 -0.02 -0.01 -0.17 -0.04 0.97 0.72 1z0eE1 VAL 586 HG23 -0.01 0.01 -0.04 -0.04 0.95 0.87 1z0eE1 ILE 587 H -0.06 0.64 0.22 -0.55 8.25 8.50 1z0eE1 ILE 587 HA -0.11 0.17 0.74 -0.75 4.18 4.22 1z0eE1 ILE 587 HB -0.16 -0.04 -0.01 -0.04 1.89 1.63 1z0eE1 ILE 587 HG12 -0.31 0.01 -0.10 -0.04 1.49 1.05 1z0eE1 ILE 587 HG13 -0.13 -0.01 -0.54 -0.04 1.21 0.49 1z0eE1 ILE 587 HG23 -0.53 -0.01 -0.15 -0.04 0.93 0.20 1z0eE1 ILE 587 HD13 -0.14 0.01 -0.11 -0.04 0.88 0.59 1z0eE1 PRO 588 HA -0.02 0.25 0.59 -0.51 4.44 4.75 1z0eE1 PRO 588 HB2 -0.01 -0.04 0.04 -0.04 2.28 2.23 1z0eE1 PRO 588 HB3 -0.01 0.04 -0.00 -0.04 2.02 2.00 1z0eE1 PRO 588 HG2 -0.01 0.03 0.07 -0.04 2.03 2.07 1z0eE1 PRO 588 HG3 -0.02 0.05 -0.07 -0.04 2.03 1.96 1z0eE1 PRO 588 HD2 -0.04 0.07 0.23 -0.04 3.68 3.90 1z0eE1 PRO 588 HD3 -0.05 0.30 0.27 -0.04 3.65 4.13 1z0eE1 VAL 589 H -0.00 0.36 0.34 -0.55 8.24 8.39 1z0eE1 VAL 589 HA 0.02 0.21 0.97 -0.75 4.13 4.58 1z0eE1 VAL 589 HB 0.03 -0.12 -0.06 -0.04 2.12 1.93 1z0eE1 VAL 589 HG13 0.04 0.05 -0.38 -0.04 0.97 0.65 1z0eE1 VAL 589 HG23 0.01 0.05 -0.24 -0.04 0.95 0.72 1z0eE1 SER 590 H 0.02 0.07 0.29 -0.55 8.46 8.29 1z0eE1 SER 590 HA 0.01 0.12 0.64 -0.75 4.49 4.51 1z0eE1 SER 590 HB2 0.02 0.03 0.13 -0.04 3.95 4.08 1z0eE1 SER 590 HB3 0.01 0.04 -0.05 -0.04 3.93 3.90 1z0eE1 ARG 591 H 0.01 0.04 0.26 -0.55 8.46 8.22 1z0eE1 ARG 591 HA 0.01 0.30 1.15 -0.75 4.34 5.04 1z0eE1 ARG 591 HB2 -0.01 -0.17 0.01 -0.04 1.90 1.69 1z0eE1 ARG 591 HB3 0.01 0.21 0.15 -0.04 1.80 2.13 1z0eE1 ARG 591 HG2 0.02 0.11 -0.17 -0.04 1.67 1.59 1z0eE1 ARG 591 HG3 0.01 -0.22 -0.19 -0.04 1.67 1.23 1z0eE1 ARG 591 HD2 0.01 0.04 -0.01 -0.04 3.22 3.21 1z0eE1 ARG 591 HD3 0.02 0.07 -0.03 -0.04 3.22 3.23 1z0eE1 ILE 592 H 0.01 0.70 0.23 -0.55 8.25 8.64 1z0eE1 ILE 592 HA -0.02 0.00 0.27 -0.75 4.18 3.68 1z0eE1 ILE 592 HB 0.02 0.04 0.05 -0.04 1.89 1.96 1z0eE1 ILE 592 HG12 0.03 0.05 -0.07 -0.04 1.49 1.46 1z0eE1 ILE 592 HG13 -0.06 0.01 -0.05 -0.04 1.21 1.08 1z0eE1 ILE 592 HG23 0.04 0.05 -0.01 -0.04 0.93 0.97 1z0eE1 ILE 592 HD13 -0.00 -0.02 -0.09 -0.04 0.88 0.72 1z0eE1 ASN 593 H -0.07 0.12 -0.23 -0.55 8.53 7.80 1z0eE1 ASN 593 HA -0.40 0.13 0.60 -0.75 4.76 4.34 1z0eE1 ASN 593 HB2 -0.22 0.11 0.13 -0.04 2.88 2.87 1z0eE1 ASN 593 HB3 -0.23 0.04 0.11 -0.04 2.79 2.67 1z0eE1 ASN 593 HD21 -0.01 -0.05 -0.00 -0.04 7.03 6.93 1z0eE1 ASN 593 HD22 -0.02 0.19 0.05 -0.04 7.74 7.91 1z0eE1 GLU 594 H -0.05 0.14 -0.10 -0.55 8.60 8.05 1z0eE1 GLU 594 HA -0.08 0.11 0.43 -0.75 4.29 4.00 1z0eE1 GLU 594 HB2 0.04 -0.00 0.13 -0.04 2.09 2.22 1z0eE1 GLU 594 HB3 0.11 0.09 0.06 -0.04 1.99 2.21 1z0eE1 GLU 594 HG2 0.01 0.11 0.07 -0.04 2.34 2.48 1z0eE1 GLU 594 HG3 -0.01 -0.04 0.11 -0.04 2.34 2.36 1z0eE1 VAL 595 H -0.02 0.17 -0.30 -0.55 8.24 7.54 1z0eE1 VAL 595 HA 0.07 0.09 0.48 -0.75 4.13 4.02 1z0eE1 VAL 595 HB -0.03 0.12 0.04 -0.04 2.12 2.22 1z0eE1 VAL 595 HG13 0.00 0.00 -0.23 -0.04 0.97 0.71 1z0eE1 VAL 595 HG23 0.01 -0.00 -0.18 -0.04 0.95 0.74 1z0eE1 LEU 596 H -0.12 0.48 -0.08 -0.55 8.37 8.10 1z0eE1 LEU 596 HA -0.07 -0.01 0.37 -0.75 4.35 3.89 1z0eE1 LEU 596 HB2 -0.28 0.11 0.19 -0.04 1.64 1.63 1z0eE1 LEU 596 HB3 -0.18 -0.00 0.04 -0.04 1.64 1.45 1z0eE1 LEU 596 HG -0.20 0.17 0.08 -0.04 1.64 1.64 1z0eE1 LEU 596 HD13 -0.50 -0.01 -0.06 -0.04 0.93 0.31 1z0eE1 LEU 596 HD23 -0.07 -0.02 -0.06 -0.04 0.89 0.70 1z0eE1 GLU 597 H -0.14 0.56 -0.16 -0.55 8.60 8.32 1z0eE1 GLU 597 HA -0.12 0.01 0.25 -0.75 4.29 3.68 1z0eE1 GLU 597 HB2 -0.24 0.01 0.14 -0.04 2.09 1.97 1z0eE1 GLU 597 HB3 -0.40 -0.01 -0.09 -0.04 1.99 1.45 1z0eE1 GLU 597 HG2 -0.14 0.03 0.02 -0.04 2.34 2.21 1z0eE1 GLU 597 HG3 -0.15 -0.06 -0.02 -0.04 2.34 2.07 1z0eE1 HIS 598 H -0.00 0.30 -0.45 -0.55 8.41 7.72 1z0eE1 HIS 598 HA -0.00 0.09 0.48 -0.75 4.63 4.45 1z0eE1 HIS 598 HB2 -0.02 0.08 0.07 -0.04 3.26 3.35 1z0eE1 HIS 598 HB3 -0.01 -0.06 0.02 -0.04 3.20 3.11 1z0eE1 HIS 598 HD2 -0.00 0.00 -0.02 -0.04 6.97 6.90 1z0eE1 HIS 598 HE1 -0.01 -0.06 -0.02 -0.04 7.75 7.62 1z0eE1 VAL 599 H 0.04 0.27 -0.17 -0.55 8.24 7.82 1z0eE1 VAL 599 HA 0.06 0.24 1.18 -0.75 4.13 4.85 1z0eE1 VAL 599 HB 0.02 -0.08 0.11 -0.04 2.12 2.13 1z0eE1 VAL 599 HG13 0.03 0.02 -0.18 -0.04 0.97 0.80 1z0eE1 VAL 599 HG23 0.01 0.02 -0.16 -0.04 0.95 0.78 1z0eE1 LEU 600 H 0.02 0.53 0.15 -0.55 8.37 8.52 1z0eE1 LEU 600 HA 0.08 0.17 0.50 -0.75 4.35 4.35 1z0eE1 LEU 600 HB2 -0.02 0.11 0.06 -0.04 1.64 1.75 1z0eE1 LEU 600 HB3 0.00 0.00 -0.04 -0.04 1.64 1.56 1z0eE1 LEU 600 HG -0.03 -0.08 0.03 -0.04 1.64 1.53 1z0eE1 LEU 600 HD13 -0.03 -0.02 -0.07 -0.04 0.93 0.76 1z0eE1 LEU 600 HD23 0.02 0.02 -0.14 -0.04 0.89 0.75 1z0eE1 GLU 601 H 0.08 0.56 0.19 -0.55 8.60 8.88 1z0eE1 GLU 601 HA -0.15 0.03 0.52 -0.75 4.29 3.94 1z0eE1 GLU 601 HB2 -0.20 0.04 0.04 -0.04 2.09 1.93 1z0eE1 GLU 601 HB3 -0.16 -0.07 0.02 -0.04 1.99 1.74 1z0eE1 GLU 601 HG2 -0.37 0.18 -0.01 -0.04 2.34 2.09 1z0eE1 GLU 601 HG3 -1.29 -0.04 0.03 -0.04 2.34 1.00 1z0eE1 ASP 602 H -0.12 0.09 0.16 -0.55 8.40 7.98 1z0eE1 ASP 602 HA -0.04 0.07 0.39 -0.75 4.63 4.29 1z0eE1 ASP 602 HB2 -0.06 -0.03 0.07 -0.04 2.71 2.64 1z0eE1 ASP 602 HB3 -0.04 -0.04 0.02 -0.04 2.70 2.60 1z0eE1 GLY 603 H -0.04 0.23 0.25 -0.55 8.43 8.33 1z0eE1 GLY 603 HA2 -0.03 0.06 0.26 -0.51 4.01 3.78 1z0eE1 GLY 603 HA3 -0.04 0.16 0.67 -0.51 4.01 4.29 1z0eE1 LYS 604 H -0.02 0.21 0.16 -0.55 8.42 8.22 1z0eE1 LYS 604 HA -0.01 0.07 0.24 -0.75 4.32 3.86 1z0eE1 LYS 604 HB2 -0.01 0.03 0.14 -0.04 1.87 1.99 1z0eE1 LYS 604 HB3 -0.00 0.07 0.07 -0.04 1.79 1.88 1z0eE1 LYS 604 HG2 -0.01 -0.07 0.04 -0.04 1.46 1.37 1z0eE1 LYS 604 HG3 -0.01 0.04 0.07 -0.04 1.46 1.52 1z0eE1 LYS 604 HD2 -0.01 0.02 0.01 -0.04 1.69 1.68 1z0eE1 LYS 604 HD3 -0.00 0.03 0.02 -0.04 1.68 1.69 1z0eE1 LYS 604 HE2 -0.01 0.00 -0.02 -0.04 2.99 2.93 1z0eE1 LYS 604 HE3 -0.00 0.03 -0.01 -0.04 2.99 2.97 1z0eE1 LYS 605 H -0.01 0.10 -0.14 -0.55 8.42 7.81 1z0eE1 LYS 605 HA 0.01 0.12 0.56 -0.75 4.32 4.25 1z0eE1 LYS 605 HB2 -0.01 -0.02 0.01 -0.04 1.87 1.82 1z0eE1 LYS 605 HB3 0.01 0.13 -0.05 -0.04 1.79 1.83 1z0eE1 LYS 605 HG2 0.00 0.01 0.02 -0.04 1.46 1.45 1z0eE1 LYS 605 HG3 -0.01 -0.12 0.04 -0.04 1.46 1.33 1z0eE1 LYS 605 HD2 -0.00 0.00 0.02 -0.04 1.69 1.66 1z0eE1 LYS 605 HD3 0.00 0.18 -0.04 -0.04 1.68 1.78 1z0eE1 LYS 605 HE2 0.01 0.07 0.03 -0.04 2.99 3.05 1z0eE1 LYS 605 HE3 0.00 -0.10 0.02 -0.04 2.99 2.87 1z0eE1 LYS 606 H -0.02 0.14 -0.13 -0.55 8.42 7.86 1z0eE1 LYS 606 HA -0.01 0.08 0.45 -0.75 4.32 4.08 1z0eE1 LYS 606 HB2 -0.03 0.27 0.04 -0.04 1.87 2.11 1z0eE1 LYS 606 HB3 -0.03 -0.07 0.05 -0.04 1.79 1.71 1z0eE1 LYS 606 HG2 -0.04 -0.10 -0.15 -0.04 1.46 1.13 1z0eE1 LYS 606 HG3 -0.03 -0.00 -0.13 -0.04 1.46 1.25 1z0eE1 LYS 606 HD2 -0.03 0.10 -0.52 -0.04 1.69 1.19 1z0eE1 LYS 606 HD3 -0.04 -0.11 -0.18 -0.04 1.68 1.32 1z0eE1 LYS 606 HE2 -0.06 -0.11 -0.11 -0.04 2.99 2.67 1z0eE1 LYS 606 HE3 -0.04 0.03 -0.15 -0.04 2.99 2.78 1z0eE1 ASN 607 H -0.01 0.44 -0.11 -0.55 8.53 8.31 1z0eE1 ASN 607 HA -0.00 0.05 0.53 -0.75 4.76 4.59 1z0eE1 ASN 607 HB2 -0.00 0.06 0.02 -0.04 2.88 2.91 1z0eE1 ASN 607 HB3 -0.00 0.01 -0.04 -0.04 2.79 2.71 1z0eE1 ASN 607 HD21 -0.02 -0.02 -0.03 -0.04 7.03 6.92 1z0eE1 ASN 607 HD22 -0.02 0.01 -0.08 -0.04 7.74 7.62 1z0eE1 ARG 608 H 0.01 0.41 -0.19 -0.55 8.46 8.13 1z0eE1 ARG 608 HA 0.02 0.00 0.42 -0.75 4.34 4.03 1z0eE1 ARG 608 HB2 0.02 0.07 0.29 -0.04 1.90 2.23 1z0eE1 ARG 608 HB3 0.03 0.05 0.03 -0.04 1.80 1.86 1z0eE1 ARG 608 HG2 0.01 -0.04 0.08 -0.04 1.67 1.68 1z0eE1 ARG 608 HG3 0.01 -0.03 0.05 -0.04 1.67 1.66 1z0eE1 ARG 608 HD2 0.02 0.03 -0.00 -0.04 3.22 3.23 1z0eE1 ARG 608 HD3 0.03 0.00 0.07 -0.04 3.22 3.28 1z0eE1 LEU 609 H 0.03 0.31 -0.42 -0.55 8.37 7.75 1z0eE1 LEU 609 HA 0.11 0.08 0.25 -0.75 4.35 4.05 1z0eE1 LEU 609 HB2 0.06 0.05 0.06 -0.04 1.64 1.77 1z0eE1 LEU 609 HB3 0.03 0.06 0.13 -0.04 1.64 1.81 1z0eE1 LEU 609 HG 0.11 -0.04 -0.25 -0.04 1.64 1.43 1z0eE1 LEU 609 HD13 0.21 -0.00 -0.01 -0.04 0.93 1.09 1z0eE1 LEU 609 HD23 0.02 -0.01 -0.08 -0.04 0.89 0.78 1z0eE1 MET 610 H 0.02 0.68 0.03 -0.55 8.47 8.65 1z0eE1 MET 610 HA 0.01 0.01 0.52 -0.75 4.52 4.31 1z0eE1 MET 610 HB2 -0.01 0.03 0.08 -0.04 2.15 2.20 1z0eE1 MET 610 HB3 -0.04 -0.04 0.03 -0.04 2.03 1.94 1z0eE1 MET 610 HG2 -0.06 0.19 0.07 -0.04 2.63 2.79 1z0eE1 MET 610 HG3 -0.07 -0.05 -0.09 -0.04 2.56 2.31 1z0eE1 MET 610 HE3 -0.14 0.01 0.03 -0.04 2.10 1.96 1z0eE1 SER 611 H 0.06 0.40 -0.34 -0.55 8.46 8.03 1z0eE1 SER 611 HA 0.06 0.10 0.62 -0.75 4.49 4.51 1z0eE1 SER 611 HB2 0.03 -0.05 0.06 -0.04 3.95 3.95 1z0eE1 SER 611 HB3 0.03 -0.07 0.04 -0.04 3.93 3.89 1z0eE1 LYS 612 H 0.14 0.26 -0.35 -0.55 8.42 7.91 1z0eE1 LYS 612 HA 0.05 0.06 0.72 -0.75 4.32 4.40 1z0eE1 LYS 612 HB2 0.16 0.18 0.17 -0.04 1.87 2.34 1z0eE1 LYS 612 HB3 -0.01 0.29 0.13 -0.04 1.79 2.15 1z0eE1 LYS 612 HG2 0.03 -0.01 0.14 -0.04 1.46 1.57 1z0eE1 LYS 612 HG3 0.05 -0.02 0.05 -0.04 1.46 1.50 1z0eE1 LYS 612 HD2 0.09 -0.03 0.02 -0.04 1.69 1.72 1z0eE1 LYS 612 HD3 0.05 -0.03 0.10 -0.04 1.68 1.75 1z0eE1 LYS 612 HE2 0.03 -0.03 0.03 -0.04 2.99 2.97 1z0eE1 LYS 612 HE3 0.04 0.07 0.02 -0.04 2.99 3.07 1z0eE1 PHE 613 H 0.43 0.23 -0.29 -0.55 8.34 8.16 1z0eE1 PHE 613 HA -0.10 0.12 0.75 -0.75 4.62 4.64 1z0eE1 PHE 613 HB2 -0.10 0.08 0.25 -0.04 3.15 3.34 1z0eE1 PHE 613 HB3 -0.23 -0.12 0.13 -0.04 3.06 2.80 1z0eE1 PHE 613 HD2 -0.23 0.06 0.03 -0.04 7.28 7.09 1z0eE1 PHE 613 HE2 -0.07 -0.01 -0.10 -0.04 7.38 7.16 1z0eE1 PHE 613 HZ -0.00 -0.03 -0.13 -0.04 7.32 7.12 1z0eE1 LYS 614 H 0.09 0.22 -0.38 -0.55 8.42 7.80 1z0eE1 LYS 614 HA 0.05 0.07 0.42 -0.75 4.32 4.11 1z0eE1 LYS 614 HB2 0.07 0.14 -0.37 -0.04 1.87 1.66 1z0eE1 LYS 614 HB3 0.05 0.12 -0.02 -0.04 1.79 1.90 1z0eE1 LYS 614 HG2 0.03 -0.07 0.05 -0.04 1.46 1.43 1z0eE1 LYS 614 HG3 0.03 0.02 0.03 -0.04 1.46 1.50 1z0eE1 LYS 614 HD2 0.02 -0.00 0.00 -0.04 1.69 1.67 1z0eE1 LYS 614 HD3 0.03 0.03 0.02 -0.04 1.68 1.72 1z0eE1 LYS 614 HE2 0.02 -0.03 0.01 -0.04 2.99 2.95 1z0eE1 LYS 614 HE3 0.01 -0.02 -0.00 -0.04 2.99 2.94