============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. PHE 18 1.000 -2.092 -3.446 -14.434 -99.200 -91.000 TYR 19 0.840 -1.915 -7.702 -4.599 -99.200 -91.000 PHE 23 1.000 -8.807 -3.971 -14.213 -99.200 -91.000 TYR 32 0.840 5.691 -6.380 -12.358 -99.200 -91.000 HIS 34 0.900 -0.891 -9.855 -7.767 -99.200 -91.000 PHE 37 1.000 6.136 -5.101 -2.507 -99.200 -91.000 TYR 42 0.840 4.135 -4.369 10.100 -99.200 -91.000 HIS 43 0.900 7.991 -3.200 6.446 -99.200 -91.000 PHE 56 1.000 -0.195 -4.188 -0.525 -99.200 -91.000 HIS 58 0.900 0.525 -6.034 8.116 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cqeA1 GLY 422 HA2 0.00 -0.15 0.24 -0.51 4.01 3.59 2cqeA1 GLY 422 HA3 0.00 -0.05 0.15 -0.51 4.01 3.61 2cqeA1 SER 423 H 0.00 -0.09 0.13 -0.55 8.46 7.96 2cqeA1 SER 423 HA -0.00 0.28 0.92 -0.75 4.49 4.94 2cqeA1 SER 423 HB2 -0.00 0.03 0.01 -0.04 3.95 3.94 2cqeA1 SER 423 HB3 0.00 0.08 -0.05 -0.04 3.93 3.92 2cqeA1 SER 424 H -0.00 -0.03 0.17 -0.55 8.46 8.05 2cqeA1 SER 424 HA -0.00 0.14 0.50 -0.75 4.49 4.37 2cqeA1 SER 424 HB2 -0.00 0.05 0.03 -0.04 3.95 3.99 2cqeA1 SER 424 HB3 -0.00 0.03 0.13 -0.04 3.93 4.05 2cqeA1 GLY 425 H -0.00 0.04 -0.02 -0.55 8.43 7.90 2cqeA1 GLY 425 HA2 -0.00 -0.07 0.29 -0.51 4.01 3.72 2cqeA1 GLY 425 HA3 -0.00 0.18 0.41 -0.51 4.01 4.09 2cqeA1 SER 426 H -0.00 0.41 -0.70 -0.55 8.46 7.62 2cqeA1 SER 426 HA -0.00 0.06 0.32 -0.75 4.49 4.12 2cqeA1 SER 426 HB2 -0.00 0.09 0.06 -0.04 3.95 4.05 2cqeA1 SER 426 HB3 -0.00 -0.05 -0.07 -0.04 3.93 3.77 2cqeA1 SER 427 H -0.00 0.18 0.04 -0.55 8.46 8.13 2cqeA1 SER 427 HA -0.00 0.06 0.72 -0.75 4.49 4.51 2cqeA1 SER 427 HB2 -0.00 0.06 0.01 -0.04 3.95 3.97 2cqeA1 SER 427 HB3 -0.00 0.07 -0.13 -0.04 3.93 3.82 2cqeA1 GLY 428 H -0.01 0.10 0.03 -0.55 8.43 8.01 2cqeA1 GLY 428 HA2 -0.01 -0.03 0.33 -0.51 4.01 3.79 2cqeA1 GLY 428 HA3 -0.01 0.04 0.26 -0.51 4.01 3.80 2cqeA1 GLU 429 H -0.01 0.06 0.15 -0.55 8.60 8.25 2cqeA1 GLU 429 HA -0.01 0.14 0.66 -0.75 4.29 4.33 2cqeA1 GLU 429 HB2 -0.01 -0.05 0.22 -0.04 2.09 2.21 2cqeA1 GLU 429 HB3 -0.01 0.02 0.04 -0.04 1.99 2.00 2cqeA1 GLU 429 HG2 -0.01 -0.02 0.05 -0.04 2.34 2.32 2cqeA1 GLU 429 HG3 -0.01 0.04 0.05 -0.04 2.34 2.39 2cqeA1 LEU 430 H -0.02 0.31 0.27 -0.55 8.37 8.39 2cqeA1 LEU 430 HA -0.02 0.18 0.78 -0.75 4.35 4.53 2cqeA1 LEU 430 HB2 -0.02 0.03 -0.12 -0.04 1.64 1.49 2cqeA1 LEU 430 HB3 -0.02 0.04 -0.10 -0.04 1.64 1.52 2cqeA1 LEU 430 HG -0.01 0.07 -0.00 -0.04 1.64 1.65 2cqeA1 LEU 430 HD13 -0.01 -0.04 -0.51 -0.04 0.93 0.33 2cqeA1 LEU 430 HD23 -0.01 -0.01 -0.07 -0.04 0.89 0.76 2cqeA1 PRO 431 HA -0.03 0.06 0.41 -0.51 4.44 4.36 2cqeA1 PRO 431 HB2 -0.03 0.02 0.19 -0.04 2.28 2.43 2cqeA1 PRO 431 HB3 -0.02 0.01 0.11 -0.04 2.02 2.08 2cqeA1 PRO 431 HG2 -0.02 0.04 0.13 -0.04 2.03 2.13 2cqeA1 PRO 431 HG3 -0.02 0.03 0.10 -0.04 2.03 2.10 2cqeA1 PRO 431 HD2 -0.02 0.10 0.16 -0.04 3.68 3.88 2cqeA1 PRO 431 HD3 -0.02 0.14 0.16 -0.04 3.65 3.89 2cqeA1 LYS 432 H -0.05 0.48 0.32 -0.55 8.42 8.62 2cqeA1 LYS 432 HA -0.08 0.11 0.78 -0.75 4.32 4.37 2cqeA1 LYS 432 HB2 -0.04 -0.01 -0.05 -0.04 1.87 1.72 2cqeA1 LYS 432 HB3 -0.05 0.06 -0.09 -0.04 1.79 1.66 2cqeA1 LYS 432 HG2 -0.04 -0.04 -0.82 -0.04 1.46 0.53 2cqeA1 LYS 432 HG3 -0.03 -0.05 -0.18 -0.04 1.46 1.15 2cqeA1 LYS 432 HD2 -0.05 0.02 0.00 -0.04 1.69 1.62 2cqeA1 LYS 432 HD3 -0.05 0.14 0.16 -0.04 1.68 1.88 2cqeA1 LYS 432 HE2 -0.03 -0.06 -0.07 -0.04 2.99 2.79 2cqeA1 LYS 432 HE3 -0.03 0.01 -0.03 -0.04 2.99 2.89 2cqeA1 LYS 433 H -0.20 0.32 0.24 -0.55 8.42 8.23 2cqeA1 LYS 433 HA -0.18 0.03 0.70 -0.75 4.32 4.12 2cqeA1 LYS 433 HB2 -0.89 0.14 -0.05 -0.04 1.87 1.03 2cqeA1 LYS 433 HB3 -0.80 -0.11 0.01 -0.04 1.79 0.85 2cqeA1 LYS 433 HG2 -0.26 -0.03 -0.06 -0.04 1.46 1.07 2cqeA1 LYS 433 HG3 -0.57 -0.03 -0.05 -0.04 1.46 0.78 2cqeA1 LYS 433 HD2 -0.29 -0.03 -0.03 -0.04 1.69 1.30 2cqeA1 LYS 433 HD3 -0.16 0.03 -0.05 -0.04 1.68 1.46 2cqeA1 LYS 433 HE2 -0.05 0.02 -0.04 -0.04 2.99 2.88 2cqeA1 LYS 433 HE3 -0.09 0.01 -0.05 -0.04 2.99 2.82 2cqeA1 ARG 434 H -0.06 0.20 0.15 -0.55 8.46 8.19 2cqeA1 ARG 434 HA 0.03 0.19 0.72 -0.75 4.34 4.52 2cqeA1 ARG 434 HB2 0.07 -0.05 0.21 -0.04 1.90 2.10 2cqeA1 ARG 434 HB3 0.02 0.04 0.02 -0.04 1.80 1.84 2cqeA1 ARG 434 HG2 0.01 -0.04 0.09 -0.04 1.67 1.68 2cqeA1 ARG 434 HG3 0.02 -0.01 0.04 -0.04 1.67 1.68 2cqeA1 ARG 434 HD2 -0.01 -0.01 -0.03 -0.04 3.22 3.12 2cqeA1 ARG 434 HD3 -0.04 0.16 0.22 -0.04 3.22 3.51 2cqeA1 GLU 435 H 0.01 0.19 -0.48 -0.55 8.60 7.77 2cqeA1 GLU 435 HA 0.15 0.23 0.90 -0.75 4.29 4.81 2cqeA1 GLU 435 HB2 0.12 0.02 -0.08 -0.04 2.09 2.10 2cqeA1 GLU 435 HB3 0.41 -0.02 -0.10 -0.04 1.99 2.24 2cqeA1 GLU 435 HG2 0.13 0.04 -0.05 -0.04 2.34 2.42 2cqeA1 GLU 435 HG3 0.04 0.08 -0.05 -0.04 2.34 2.37 2cqeA1 LEU 436 H -0.20 0.16 0.09 -0.55 8.37 7.87 2cqeA1 LEU 436 HA -0.53 0.16 0.56 -0.75 4.35 3.79 2cqeA1 LEU 436 HB2 -1.59 0.02 0.07 -0.04 1.64 0.10 2cqeA1 LEU 436 HB3 -0.34 -0.03 0.16 -0.04 1.64 1.40 2cqeA1 LEU 436 HG -0.13 0.13 -0.26 -0.04 1.64 1.34 2cqeA1 LEU 436 HD13 -0.17 0.00 -0.06 -0.04 0.93 0.66 2cqeA1 LEU 436 HD23 -0.09 -0.01 -0.03 -0.04 0.89 0.72 2cqeA1 CYS 437 H 0.00 0.43 0.32 -0.55 8.50 8.71 2cqeA1 CYS 437 HA -0.54 0.01 0.34 -0.75 4.58 3.64 2cqeA1 CYS 437 HB2 0.23 0.16 0.12 -0.04 2.97 3.44 2cqeA1 CYS 437 HB3 0.16 -0.08 0.15 -0.04 2.97 3.16 2cqeA1 LYS 438 H -0.51 0.15 0.18 -0.55 8.42 7.69 2cqeA1 LYS 438 HA -0.23 0.20 0.47 -0.75 4.32 4.01 2cqeA1 LYS 438 HB2 -0.66 -0.05 0.12 -0.04 1.87 1.23 2cqeA1 LYS 438 HB3 -0.48 0.04 0.12 -0.04 1.79 1.43 2cqeA1 LYS 438 HG2 -0.23 0.03 0.05 -0.04 1.46 1.27 2cqeA1 LYS 438 HG3 -0.21 0.08 0.06 -0.04 1.46 1.35 2cqeA1 LYS 438 HD2 -0.40 -0.06 0.06 -0.04 1.69 1.24 2cqeA1 LYS 438 HD3 -0.18 0.03 0.01 -0.04 1.68 1.50 2cqeA1 LYS 438 HE2 -0.30 0.07 -0.04 -0.04 2.99 2.68 2cqeA1 LYS 438 HE3 -0.48 -0.10 -0.09 -0.04 2.99 2.28 2cqeA1 PHE 439 H -0.13 -0.11 -0.57 -0.55 8.34 6.98 2cqeA1 PHE 439 HA -0.05 0.28 0.83 -0.75 4.62 4.93 2cqeA1 PHE 439 HB2 -0.07 -0.07 0.00 -0.04 3.15 2.97 2cqeA1 PHE 439 HB3 -0.15 0.18 -0.26 -0.04 3.06 2.79 2cqeA1 PHE 439 HD2 -0.10 0.02 0.02 -0.04 7.28 7.19 2cqeA1 PHE 439 HE2 -0.07 0.03 0.00 -0.04 7.38 7.30 2cqeA1 PHE 439 HZ -0.07 0.03 -0.00 -0.04 7.32 7.24 2cqeA1 TYR 440 H 0.16 0.02 -0.08 -0.55 8.29 7.84 2cqeA1 TYR 440 HA -0.23 0.02 0.23 -0.75 4.56 3.84 2cqeA1 TYR 440 HB2 -0.53 -0.05 0.11 -0.04 3.06 2.55 2cqeA1 TYR 440 HB3 -0.09 0.12 0.03 -0.04 2.98 3.00 2cqeA1 TYR 440 HD2 -0.37 -0.01 -0.05 -0.04 7.15 6.68 2cqeA1 TYR 440 HE2 -0.06 0.09 -0.06 -0.04 6.85 6.78 2cqeA1 ILE 441 H 0.06 0.17 -0.71 -0.55 8.25 7.22 2cqeA1 ILE 441 HA 0.13 0.02 0.24 -0.75 4.18 3.81 2cqeA1 ILE 441 HB 0.01 0.04 -0.12 -0.04 1.89 1.78 2cqeA1 ILE 441 HG12 0.08 -0.05 -0.03 -0.04 1.49 1.45 2cqeA1 ILE 441 HG13 0.02 0.18 -0.05 -0.04 1.21 1.32 2cqeA1 ILE 441 HG23 0.05 -0.01 -0.06 -0.04 0.93 0.87 2cqeA1 ILE 441 HD13 -0.05 -0.01 -0.01 -0.04 0.88 0.78 2cqeA1 THR 442 H -0.01 0.49 -0.33 -0.55 8.28 7.89 2cqeA1 THR 442 HA -0.04 0.16 0.82 -0.75 4.39 4.58 2cqeA1 THR 442 HB 0.04 -0.01 0.04 -0.04 4.32 4.34 2cqeA1 THR 442 HG23 0.04 -0.01 -0.05 -0.04 1.22 1.16 2cqeA1 GLY 443 H -0.04 0.32 -0.02 -0.55 8.43 8.14 2cqeA1 GLY 443 HA2 -0.21 0.02 0.27 -0.51 4.01 3.58 2cqeA1 GLY 443 HA3 -0.10 0.24 0.87 -0.51 4.01 4.51 2cqeA1 PHE 444 H 0.15 0.12 -0.14 -0.55 8.34 7.92 2cqeA1 PHE 444 HA -0.03 0.21 0.71 -0.75 4.62 4.77 2cqeA1 PHE 444 HB2 -0.02 0.06 -0.03 -0.04 3.15 3.13 2cqeA1 PHE 444 HB3 0.02 -0.00 0.12 -0.04 3.06 3.16 2cqeA1 PHE 444 HD2 0.00 0.04 -0.03 -0.04 7.28 7.26 2cqeA1 PHE 444 HE2 -0.03 0.01 -0.04 -0.04 7.38 7.28 2cqeA1 PHE 444 HZ -0.06 0.00 -0.02 -0.04 7.32 7.20 2cqeA1 CYS 445 H -0.04 0.42 -0.25 -0.55 8.50 8.08 2cqeA1 CYS 445 HA -0.60 0.11 0.86 -0.75 4.58 4.20 2cqeA1 CYS 445 HB2 0.09 -0.17 -0.22 -0.04 2.97 2.63 2cqeA1 CYS 445 HB3 0.09 0.10 -0.04 -0.04 2.97 3.08 2cqeA1 ALA 446 H -0.77 0.19 0.01 -0.55 8.40 7.28 2cqeA1 ALA 446 HA -0.17 0.07 0.28 -0.75 4.34 3.76 2cqeA1 ALA 446 HB3 -0.26 0.00 0.07 -0.04 1.41 1.18 2cqeA1 ARG 447 H -0.16 0.04 -0.21 -0.55 8.46 7.58 2cqeA1 ARG 447 HA -0.03 0.07 0.61 -0.75 4.34 4.24 2cqeA1 ARG 447 HB2 -0.02 -0.02 -0.00 -0.04 1.90 1.82 2cqeA1 ARG 447 HB3 -0.01 -0.10 -0.35 -0.04 1.80 1.30 2cqeA1 ARG 447 HG2 -0.02 0.01 -0.05 -0.04 1.67 1.57 2cqeA1 ARG 447 HG3 -0.05 -0.04 -0.07 -0.04 1.67 1.47 2cqeA1 ARG 447 HD2 0.01 -0.02 -0.04 -0.04 3.22 3.13 2cqeA1 ARG 447 HD3 0.00 0.15 -0.06 -0.04 3.22 3.27 2cqeA1 ALA 448 H 0.00 0.18 0.20 -0.55 8.40 8.23 2cqeA1 ALA 448 HA 0.11 0.19 0.59 -0.75 4.34 4.48 2cqeA1 ALA 448 HB3 0.04 0.01 0.16 -0.04 1.41 1.57 2cqeA1 GLU 449 H 0.00 0.15 0.15 -0.55 8.60 8.35 2cqeA1 GLU 449 HA -0.04 0.20 0.58 -0.75 4.29 4.28 2cqeA1 GLU 449 HB2 -0.00 -0.00 0.12 -0.04 2.09 2.16 2cqeA1 GLU 449 HB3 -0.01 0.00 0.04 -0.04 1.99 1.99 2cqeA1 GLU 449 HG2 -0.01 0.00 0.04 -0.04 2.34 2.33 2cqeA1 GLU 449 HG3 -0.02 0.04 0.17 -0.04 2.34 2.49 2cqeA1 ASN 450 H -0.02 -0.06 -0.54 -0.55 8.53 7.36 2cqeA1 ASN 450 HA -0.02 0.25 0.66 -0.75 4.76 4.89 2cqeA1 ASN 450 HB2 -0.01 -0.09 -0.04 -0.04 2.88 2.70 2cqeA1 ASN 450 HB3 -0.01 0.05 0.11 -0.04 2.79 2.90 2cqeA1 ASN 450 HD21 -0.01 -0.00 -0.00 -0.04 7.03 6.97 2cqeA1 ASN 450 HD22 -0.01 0.03 -0.01 -0.04 7.74 7.71 2cqeA1 CYS 451 H -0.06 0.21 -0.64 -0.55 8.50 7.47 2cqeA1 CYS 451 HA 0.05 0.06 0.58 -0.75 4.58 4.52 2cqeA1 CYS 451 HB2 0.00 0.37 0.11 -0.04 2.97 3.41 2cqeA1 CYS 451 HB3 -0.31 0.10 0.16 -0.04 2.97 2.88 2cqeA1 PRO 452 HA -0.06 0.13 0.41 -0.51 4.44 4.41 2cqeA1 PRO 452 HB2 -0.17 -0.13 0.14 -0.04 2.28 2.08 2cqeA1 PRO 452 HB3 -0.05 0.10 0.15 -0.04 2.02 2.17 2cqeA1 PRO 452 HG2 0.11 -0.04 0.03 -0.04 2.03 2.08 2cqeA1 PRO 452 HG3 0.04 0.05 0.10 -0.04 2.03 2.18 2cqeA1 PRO 452 HD2 0.17 -0.03 0.27 -0.04 3.68 4.05 2cqeA1 PRO 452 HD3 0.04 0.45 0.37 -0.04 3.65 4.47 2cqeA1 TYR 453 H 0.15 -0.09 -0.77 -0.55 8.29 7.03 2cqeA1 TYR 453 HA -0.02 0.36 0.89 -0.75 4.56 5.03 2cqeA1 TYR 453 HB2 0.04 -0.09 0.04 -0.04 3.06 3.00 2cqeA1 TYR 453 HB3 -0.00 0.10 0.21 -0.04 2.98 3.24 2cqeA1 TYR 453 HD2 -0.00 0.03 -0.17 -0.04 7.15 6.96 2cqeA1 TYR 453 HE2 0.00 0.02 -0.08 -0.04 6.85 6.75 2cqeA1 MET 454 H 0.15 0.59 0.28 -0.55 8.47 8.94 2cqeA1 MET 454 HA 0.00 0.14 0.77 -0.75 4.52 4.68 2cqeA1 MET 454 HB2 0.12 0.05 -0.16 -0.04 2.15 2.12 2cqeA1 MET 454 HB3 0.22 -0.15 -0.12 -0.04 2.03 1.95 2cqeA1 MET 454 HG2 0.07 0.13 -0.07 -0.04 2.63 2.73 2cqeA1 MET 454 HG3 0.22 0.03 -0.15 -0.04 2.56 2.62 2cqeA1 MET 454 HE3 0.10 0.00 -0.12 -0.04 2.10 2.05 2cqeA1 HIS 455 H -0.03 0.04 0.09 -0.55 8.41 7.97 2cqeA1 HIS 455 HA -1.10 0.19 0.94 -0.75 4.63 3.91 2cqeA1 HIS 455 HB2 -0.34 -0.05 0.19 -0.04 3.26 3.01 2cqeA1 HIS 455 HB3 -1.18 0.09 0.05 -0.04 3.20 2.12 2cqeA1 HIS 455 HD2 -0.21 0.19 -0.46 -0.04 6.97 6.44 2cqeA1 HIS 455 HE1 0.09 0.08 0.06 -0.04 7.75 7.93 2cqeA1 GLY 456 H -0.03 0.07 0.17 -0.55 8.43 8.09 2cqeA1 GLY 456 HA2 0.25 0.29 0.62 -0.51 4.01 4.66 2cqeA1 GLY 456 HA3 0.12 0.03 0.35 -0.51 4.01 4.00 2cqeA1 ASP 457 H 0.08 0.04 0.09 -0.55 8.40 8.06 2cqeA1 ASP 457 HA 0.08 0.04 0.29 -0.75 4.63 4.28 2cqeA1 ASP 457 HB2 0.08 -0.10 0.06 -0.04 2.71 2.71 2cqeA1 ASP 457 HB3 0.06 0.04 -0.07 -0.04 2.70 2.70 2cqeA1 PHE 458 H 0.26 -0.17 -0.71 -0.55 8.34 7.17 2cqeA1 PHE 458 HA 0.05 -0.02 0.24 -0.75 4.62 4.15 2cqeA1 PHE 458 HB2 0.08 -0.18 -0.24 -0.04 3.15 2.77 2cqeA1 PHE 458 HB3 0.16 0.16 -0.18 -0.04 3.06 3.17 2cqeA1 PHE 458 HD2 -0.08 -0.01 -0.21 -0.04 7.28 6.94 2cqeA1 PHE 458 HE2 -0.06 -0.02 -0.03 -0.04 7.38 7.23 2cqeA1 PHE 458 HZ -0.01 -0.07 -0.03 -0.04 7.32 7.17 2cqeA1 PRO 459 HA -0.00 0.16 0.47 -0.51 4.44 4.56 2cqeA1 PRO 459 HB2 0.08 0.11 -0.06 -0.04 2.28 2.36 2cqeA1 PRO 459 HB3 0.00 0.03 0.04 -0.04 2.02 2.06 2cqeA1 PRO 459 HG2 -0.60 -0.01 0.02 -0.04 2.03 1.41 2cqeA1 PRO 459 HG3 -0.25 -0.07 0.01 -0.04 2.03 1.67 2cqeA1 PRO 459 HD2 -1.29 0.01 0.16 -0.04 3.68 2.52 2cqeA1 PRO 459 HD3 -0.24 0.11 0.13 -0.04 3.65 3.60 2cqeA1 CYS 460 H -0.00 0.46 0.24 -0.55 8.50 8.65 2cqeA1 CYS 460 HA -0.14 0.04 0.43 -0.75 4.58 4.16 2cqeA1 CYS 460 HB2 0.26 0.20 -0.04 -0.04 2.97 3.35 2cqeA1 CYS 460 HB3 -0.12 -0.02 -0.03 -0.04 2.97 2.76 2cqeA1 LYS 461 H -0.09 0.11 0.15 -0.55 8.42 8.04 2cqeA1 LYS 461 HA 0.07 0.21 0.55 -0.75 4.32 4.39 2cqeA1 LYS 461 HB2 0.02 0.10 0.10 -0.04 1.87 2.05 2cqeA1 LYS 461 HB3 0.01 -0.11 0.21 -0.04 1.79 1.85 2cqeA1 LYS 461 HG2 0.04 -0.04 -0.23 -0.04 1.46 1.19 2cqeA1 LYS 461 HG3 0.04 0.04 0.00 -0.04 1.46 1.50 2cqeA1 LYS 461 HD2 0.03 0.04 0.00 -0.04 1.69 1.72 2cqeA1 LYS 461 HD3 0.03 -0.03 0.01 -0.04 1.68 1.65 2cqeA1 LYS 461 HE2 0.02 0.04 -0.02 -0.04 2.99 3.00 2cqeA1 LYS 461 HE3 0.03 -0.01 -0.04 -0.04 2.99 2.93 2cqeA1 LEU 462 H 0.04 0.14 0.10 -0.55 8.37 8.10 2cqeA1 LEU 462 HA 0.02 0.11 0.37 -0.75 4.35 4.09 2cqeA1 LEU 462 HB2 0.08 -0.10 0.16 -0.04 1.64 1.73 2cqeA1 LEU 462 HB3 0.04 0.12 0.02 -0.04 1.64 1.78 2cqeA1 LEU 462 HG 0.06 0.00 0.12 -0.04 1.64 1.78 2cqeA1 LEU 462 HD13 0.07 0.00 0.08 -0.04 0.93 1.04 2cqeA1 LEU 462 HD23 0.03 0.03 0.04 -0.04 0.89 0.95 2cqeA1 TYR 463 H 0.04 0.02 -0.33 -0.55 8.29 7.46 2cqeA1 TYR 463 HA -0.18 -0.02 -0.32 -0.75 4.56 3.28 2cqeA1 TYR 463 HB2 -0.57 -0.10 -0.05 -0.04 3.06 2.30 2cqeA1 TYR 463 HB3 -0.55 0.06 -0.19 -0.04 2.98 2.26 2cqeA1 TYR 463 HD2 -0.67 -0.10 -0.09 -0.04 7.15 6.24 2cqeA1 TYR 463 HE2 -0.09 -0.04 0.01 -0.04 6.85 6.69 2cqeA1 HIS 464 H -0.05 0.27 -1.16 -0.55 8.41 6.94 2cqeA1 HIS 464 HA -0.18 0.15 0.76 -0.75 4.63 4.61 2cqeA1 HIS 464 HB2 -0.03 0.13 0.17 -0.04 3.26 3.50 2cqeA1 HIS 464 HB3 -0.05 -0.05 -0.05 -0.04 3.20 3.01 2cqeA1 HIS 464 HD2 -0.08 0.05 -0.05 -0.04 6.97 6.85 2cqeA1 HIS 464 HE1 0.00 -0.05 -0.04 -0.04 7.75 7.62 2cqeA1 THR 465 H 0.06 0.57 0.19 -0.55 8.28 8.55 2cqeA1 THR 465 HA 0.02 -0.01 0.32 -0.75 4.39 3.96 2cqeA1 THR 465 HB 0.01 0.00 0.02 -0.04 4.32 4.31 2cqeA1 THR 465 HG23 0.03 -0.02 -0.11 -0.04 1.22 1.08 2cqeA1 THR 466 H -0.04 0.18 -0.46 -0.55 8.28 7.40 2cqeA1 THR 466 HA -0.03 0.20 0.94 -0.75 4.39 4.75 2cqeA1 THR 466 HB -0.03 -0.02 0.02 -0.04 4.32 4.25 2cqeA1 THR 466 HG23 -0.01 -0.03 -0.21 -0.04 1.22 0.93 2cqeA1 GLY 467 H -0.14 0.04 -0.29 -0.55 8.43 7.49 2cqeA1 GLY 467 HA2 -0.37 0.20 0.45 -0.51 4.01 3.79 2cqeA1 GLY 467 HA3 -0.19 0.12 0.86 -0.51 4.01 4.29 2cqeA1 ASN 468 H -0.10 0.11 -0.13 -0.55 8.53 7.86 2cqeA1 ASN 468 HA -0.03 0.20 0.91 -0.75 4.76 5.08 2cqeA1 ASN 468 HB2 -0.01 -0.03 -0.08 -0.04 2.88 2.72 2cqeA1 ASN 468 HB3 0.02 0.03 -0.02 -0.04 2.79 2.78 2cqeA1 ASN 468 HD21 0.01 0.00 -0.05 -0.04 7.03 6.94 2cqeA1 ASN 468 HD22 -0.02 0.02 -0.09 -0.04 7.74 7.61 2cqeA1 CYS 469 H 0.14 0.23 0.11 -0.55 8.50 8.44 2cqeA1 CYS 469 HA 0.08 0.08 0.74 -0.75 4.58 4.72 2cqeA1 CYS 469 HB2 0.12 0.03 0.01 -0.04 2.97 3.08 2cqeA1 CYS 469 HB3 0.28 0.09 0.10 -0.04 2.97 3.40 2cqeA1 ILE 470 H 0.07 0.12 0.12 -0.55 8.25 8.01 2cqeA1 ILE 470 HA 0.05 0.13 0.33 -0.75 4.18 3.93 2cqeA1 ILE 470 HB 0.04 0.03 0.09 -0.04 1.89 2.01 2cqeA1 ILE 470 HG12 0.03 0.01 -0.04 -0.04 1.49 1.45 2cqeA1 ILE 470 HG13 0.03 0.06 -0.20 -0.04 1.21 1.06 2cqeA1 ILE 470 HG23 0.06 -0.01 0.04 -0.04 0.93 0.98 2cqeA1 ILE 470 HD13 0.02 0.01 0.01 -0.04 0.88 0.88 2cqeA1 ASN 471 H 0.09 -0.05 -0.14 -0.55 8.53 7.89 2cqeA1 ASN 471 HA 0.04 0.10 0.32 -0.75 4.76 4.46 2cqeA1 ASN 471 HB2 0.11 -0.11 0.07 -0.04 2.88 2.91 2cqeA1 ASN 471 HB3 0.03 0.08 -0.21 -0.04 2.79 2.65 2cqeA1 ASN 471 HD21 0.14 -0.07 0.07 -0.04 7.03 7.12 2cqeA1 ASN 471 HD22 0.07 0.09 0.05 -0.04 7.74 7.91 2cqeA1 GLY 472 H 0.12 -0.00 -0.24 -0.55 8.43 7.77 2cqeA1 GLY 472 HA2 0.09 0.13 0.22 -0.51 4.01 3.93 2cqeA1 GLY 472 HA3 0.04 0.20 0.92 -0.51 4.01 4.66 2cqeA1 ASP 473 H 0.02 0.22 0.14 -0.55 8.40 8.23 2cqeA1 ASP 473 HA -0.04 0.13 0.54 -0.75 4.63 4.51 2cqeA1 ASP 473 HB2 -0.01 0.02 0.06 -0.04 2.71 2.74 2cqeA1 ASP 473 HB3 -0.02 0.04 0.12 -0.04 2.70 2.80 2cqeA1 ASP 474 H -0.02 0.06 -0.43 -0.55 8.40 7.47 2cqeA1 ASP 474 HA -0.06 0.25 0.74 -0.75 4.63 4.80 2cqeA1 ASP 474 HB2 -0.03 0.03 0.12 -0.04 2.71 2.78 2cqeA1 ASP 474 HB3 -0.02 -0.01 -0.01 -0.04 2.70 2.61 2cqeA1 CYS 475 H -0.15 0.25 -0.62 -0.55 8.50 7.43 2cqeA1 CYS 475 HA -0.03 0.03 0.49 -0.75 4.58 4.32 2cqeA1 CYS 475 HB2 -0.07 0.13 0.02 -0.04 2.97 3.01 2cqeA1 CYS 475 HB3 -0.28 0.24 0.01 -0.04 2.97 2.89 2cqeA1 MET 476 H -0.09 0.08 0.15 -0.55 8.47 8.07 2cqeA1 MET 476 HA -0.12 0.13 0.44 -0.75 4.52 4.22 2cqeA1 MET 476 HB2 -0.37 0.03 0.09 -0.04 2.15 1.85 2cqeA1 MET 476 HB3 -0.22 0.01 0.09 -0.04 2.03 1.88 2cqeA1 MET 476 HG2 -0.44 0.08 -0.01 -0.04 2.63 2.21 2cqeA1 MET 476 HG3 -0.36 -0.17 0.05 -0.04 2.56 2.04 2cqeA1 MET 476 HE3 -1.13 -0.00 -0.14 -0.04 2.10 0.79 2cqeA1 PHE 477 H 0.05 -0.12 -0.35 -0.55 8.34 7.37 2cqeA1 PHE 477 HA 0.19 0.30 0.86 -0.75 4.62 5.21 2cqeA1 PHE 477 HB2 0.15 -0.19 0.00 -0.04 3.15 3.07 2cqeA1 PHE 477 HB3 0.19 0.16 -0.04 -0.04 3.06 3.32 2cqeA1 PHE 477 HD2 0.24 0.06 0.02 -0.04 7.28 7.55 2cqeA1 PHE 477 HE2 0.25 0.01 -0.05 -0.04 7.38 7.55 2cqeA1 PHE 477 HZ 0.08 -0.02 -0.10 -0.04 7.32 7.24 2cqeA1 SER 478 H 0.35 0.57 0.17 -0.55 8.46 9.00 2cqeA1 SER 478 HA 0.05 0.05 0.50 -0.75 4.49 4.33 2cqeA1 SER 478 HB2 0.12 0.34 -0.10 -0.04 3.95 4.27 2cqeA1 SER 478 HB3 0.06 -0.20 -0.01 -0.04 3.93 3.75 2cqeA1 HIS 479 H 0.01 0.17 0.11 -0.55 8.41 8.16 2cqeA1 HIS 479 HA -0.39 0.15 0.88 -0.75 4.63 4.51 2cqeA1 HIS 479 HB2 -0.23 0.01 0.12 -0.04 3.26 3.12 2cqeA1 HIS 479 HB3 -0.67 0.02 0.21 -0.04 3.20 2.72 2cqeA1 HIS 479 HD2 -0.13 0.13 -0.71 -0.04 6.97 6.21 2cqeA1 HIS 479 HE1 0.00 -0.03 0.04 -0.04 7.75 7.72 2cqeA1 ASP 480 H 0.02 0.05 -0.28 -0.55 8.40 7.64 2cqeA1 ASP 480 HA 0.02 0.11 0.48 -0.75 4.63 4.49 2cqeA1 ASP 480 HB2 0.03 -0.01 0.00 -0.04 2.71 2.69 2cqeA1 ASP 480 HB3 0.03 0.11 -0.05 -0.04 2.70 2.75 2cqeA1 PRO 481 HA 0.12 0.04 0.46 -0.51 4.44 4.55 2cqeA1 PRO 481 HB2 0.04 0.11 0.04 -0.04 2.28 2.44 2cqeA1 PRO 481 HB3 0.06 0.02 0.12 -0.04 2.02 2.18 2cqeA1 PRO 481 HG2 0.03 0.02 0.13 -0.04 2.03 2.17 2cqeA1 PRO 481 HG3 0.03 0.03 0.11 -0.04 2.03 2.16 2cqeA1 PRO 481 HD2 0.03 0.03 0.20 -0.04 3.68 3.90 2cqeA1 PRO 481 HD3 0.04 0.15 0.21 -0.04 3.65 4.01 2cqeA1 LEU 482 H 0.11 0.13 0.17 -0.55 8.37 8.23 2cqeA1 LEU 482 HA -0.01 -0.03 0.30 -0.75 4.35 3.86 2cqeA1 LEU 482 HB2 -0.07 0.02 0.06 -0.04 1.64 1.61 2cqeA1 LEU 482 HB3 -0.10 -0.05 -0.03 -0.04 1.64 1.42 2cqeA1 LEU 482 HG -0.26 0.07 0.06 -0.04 1.64 1.47 2cqeA1 LEU 482 HD13 -0.52 0.01 -0.02 -0.04 0.93 0.36 2cqeA1 LEU 482 HD23 -0.11 -0.02 -0.03 -0.04 0.89 0.69 2cqeA1 THR 483 H -0.04 0.01 0.20 -0.55 8.28 7.90 2cqeA1 THR 483 HA -0.01 0.32 0.90 -0.75 4.39 4.85 2cqeA1 THR 483 HB -0.01 -0.07 0.11 -0.04 4.32 4.31 2cqeA1 THR 483 HG23 0.00 0.11 -0.05 -0.04 1.22 1.24 2cqeA1 GLU 484 H -0.01 0.28 0.12 -0.55 8.60 8.43 2cqeA1 GLU 484 HA -0.02 0.08 0.30 -0.75 4.29 3.89 2cqeA1 GLU 484 HB2 -0.01 0.07 0.10 -0.04 2.09 2.21 2cqeA1 GLU 484 HB3 -0.01 -0.03 0.04 -0.04 1.99 1.94 2cqeA1 GLU 484 HG2 -0.01 0.02 -0.14 -0.04 2.34 2.16 2cqeA1 GLU 484 HG3 -0.01 0.01 0.04 -0.04 2.34 2.34 2cqeA1 GLU 485 H -0.01 -0.06 -0.67 -0.55 8.60 7.31 2cqeA1 GLU 485 HA -0.01 0.17 0.57 -0.75 4.29 4.27 2cqeA1 GLU 485 HB2 -0.01 -0.15 0.13 -0.04 2.09 2.02 2cqeA1 GLU 485 HB3 -0.00 0.06 0.01 -0.04 1.99 2.01 2cqeA1 GLU 485 HG2 -0.01 -0.14 -0.01 -0.04 2.34 2.14 2cqeA1 GLU 485 HG3 -0.00 0.01 0.02 -0.04 2.34 2.32 2cqeA1 THR 486 H -0.02 0.08 0.08 -0.55 8.28 7.86 2cqeA1 THR 486 HA -0.04 0.07 0.38 -0.75 4.39 4.05 2cqeA1 THR 486 HB -0.12 0.06 0.06 -0.04 4.32 4.28 2cqeA1 THR 486 HG23 -0.03 0.02 0.05 -0.04 1.22 1.23 2cqeA1 ARG 487 H -0.05 0.60 -0.24 -0.55 8.46 8.21 2cqeA1 ARG 487 HA -0.10 -0.03 0.29 -0.75 4.34 3.75 2cqeA1 ARG 487 HB2 -0.05 0.09 -0.17 -0.04 1.90 1.73 2cqeA1 ARG 487 HB3 -0.04 0.10 -0.11 -0.04 1.80 1.71 2cqeA1 ARG 487 HG2 -0.10 -0.04 -0.04 -0.04 1.67 1.45 2cqeA1 ARG 487 HG3 -0.06 0.02 -0.12 -0.04 1.67 1.47 2cqeA1 ARG 487 HD2 -0.04 0.05 -0.24 -0.04 3.22 2.94 2cqeA1 ARG 487 HD3 -0.07 -0.09 -0.01 -0.04 3.22 3.01 2cqeA1 GLU 488 H -0.03 0.50 -0.34 -0.55 8.60 8.19 2cqeA1 GLU 488 HA -0.01 -0.02 0.37 -0.75 4.29 3.87 2cqeA1 GLU 488 HB2 -0.00 0.19 0.17 -0.04 2.09 2.40 2cqeA1 GLU 488 HB3 0.00 -0.08 0.03 -0.04 1.99 1.90 2cqeA1 GLU 488 HG2 -0.01 0.26 0.20 -0.04 2.34 2.74 2cqeA1 GLU 488 HG3 -0.01 -0.06 0.09 -0.04 2.34 2.33 2cqeA1 LEU 489 H -0.01 0.44 -0.18 -0.55 8.37 8.07 2cqeA1 LEU 489 HA 0.06 -0.01 0.42 -0.75 4.35 4.07 2cqeA1 LEU 489 HB2 -0.06 0.07 0.26 -0.04 1.64 1.87 2cqeA1 LEU 489 HB3 0.20 -0.08 0.11 -0.04 1.64 1.83 2cqeA1 LEU 489 HG 0.01 -0.01 0.15 -0.04 1.64 1.76 2cqeA1 LEU 489 HD13 0.14 -0.05 0.07 -0.04 0.93 1.05 2cqeA1 LEU 489 HD23 0.08 -0.02 0.06 -0.04 0.89 0.97 2cqeA1 LEU 490 H -0.05 0.34 -0.01 -0.55 8.37 8.09 2cqeA1 LEU 490 HA 0.04 -0.06 0.36 -0.75 4.35 3.93 2cqeA1 LEU 490 HB2 -0.07 0.15 0.13 -0.04 1.64 1.82 2cqeA1 LEU 490 HB3 -0.04 -0.02 -0.01 -0.04 1.64 1.53 2cqeA1 LEU 490 HG -0.15 0.01 0.03 -0.04 1.64 1.48 2cqeA1 LEU 490 HD13 -0.21 0.01 -0.03 -0.04 0.93 0.66 2cqeA1 LEU 490 HD23 -0.05 0.00 -0.03 -0.04 0.89 0.77 2cqeA1 ASP 491 H -0.02 0.43 -0.22 -0.55 8.40 8.04 2cqeA1 ASP 491 HA -0.01 -0.04 0.33 -0.75 4.63 4.16 2cqeA1 ASP 491 HB2 -0.00 0.29 0.15 -0.04 2.71 3.10 2cqeA1 ASP 491 HB3 -0.00 -0.05 0.03 -0.04 2.70 2.64 2cqeA1 LYS 492 H 0.02 0.53 -0.29 -0.55 8.42 8.13 2cqeA1 LYS 492 HA 0.02 0.03 0.60 -0.75 4.32 4.22 2cqeA1 LYS 492 HB2 0.03 0.05 0.14 -0.04 1.87 2.05 2cqeA1 LYS 492 HB3 0.05 -0.02 0.21 -0.04 1.79 1.99 2cqeA1 LYS 492 HG2 0.04 -0.05 -0.02 -0.04 1.46 1.39 2cqeA1 LYS 492 HG3 0.03 -0.04 -0.07 -0.04 1.46 1.35 2cqeA1 LYS 492 HD2 0.02 -0.02 -0.00 -0.04 1.69 1.64 2cqeA1 LYS 492 HD3 0.02 0.02 0.01 -0.04 1.68 1.68 2cqeA1 LYS 492 HE2 0.02 0.03 -0.00 -0.04 2.99 2.99 2cqeA1 LYS 492 HE3 0.02 -0.03 -0.01 -0.04 2.99 2.92 2cqeA1 MET 493 H 0.08 0.59 0.16 -0.55 8.47 8.74 2cqeA1 MET 493 HA 0.06 -0.03 0.38 -0.75 4.52 4.17 2cqeA1 MET 493 HB2 0.20 -0.01 0.06 -0.04 2.15 2.36 2cqeA1 MET 493 HB3 0.12 -0.02 0.13 -0.04 2.03 2.22 2cqeA1 MET 493 HG2 0.06 -0.02 0.07 -0.04 2.63 2.70 2cqeA1 MET 493 HG3 0.21 -0.03 0.01 -0.04 2.56 2.72 2cqeA1 MET 493 HE3 0.11 -0.01 -0.03 -0.04 2.10 2.12 2cqeA1 LEU 494 H 0.04 0.64 -0.06 -0.55 8.37 8.45 2cqeA1 LEU 494 HA 0.03 -0.04 0.40 -0.75 4.35 3.98 2cqeA1 LEU 494 HB2 0.01 0.16 0.04 -0.04 1.64 1.82 2cqeA1 LEU 494 HB3 0.01 -0.01 -0.05 -0.04 1.64 1.56 2cqeA1 LEU 494 HG 0.02 -0.04 0.01 -0.04 1.64 1.60 2cqeA1 LEU 494 HD13 0.04 -0.04 0.02 -0.04 0.93 0.91 2cqeA1 LEU 494 HD23 0.00 0.01 -0.06 -0.04 0.89 0.80 2cqeA1 ALA 495 H 0.01 0.38 -0.11 -0.55 8.40 8.14 2cqeA1 ALA 495 HA 0.01 -0.08 0.35 -0.75 4.34 3.86 2cqeA1 ALA 495 HB3 0.01 0.03 0.20 -0.04 1.41 1.61 2cqeA1 ASP 496 H 0.02 0.71 -0.36 -0.55 8.40 8.22 2cqeA1 ASP 496 HA 0.01 -0.04 0.43 -0.75 4.63 4.27 2cqeA1 ASP 496 HB2 0.02 -0.03 0.07 -0.04 2.71 2.72 2cqeA1 ASP 496 HB3 0.02 0.12 0.19 -0.04 2.70 2.98 2cqeA1 ASP 497 H 0.01 0.53 0.13 -0.55 8.40 8.53 2cqeA1 ASP 497 HA 0.00 0.07 0.46 -0.75 4.63 4.40 2cqeA1 ASP 497 HB2 0.01 -0.07 0.23 -0.04 2.71 2.84 2cqeA1 ASP 497 HB3 0.01 -0.03 0.04 -0.04 2.70 2.67 2cqeA1 ALA 498 H 0.01 0.43 0.07 -0.55 8.40 8.36 2cqeA1 ALA 498 HA 0.01 -0.05 0.24 -0.75 4.34 3.78 2cqeA1 ALA 498 HB3 0.01 0.01 -0.06 -0.04 1.41 1.33 2cqeA1 GLU 499 H 0.01 0.37 -0.22 -0.55 8.60 8.21 2cqeA1 GLU 499 HA 0.00 -0.09 0.38 -0.75 4.29 3.83 2cqeA1 GLU 499 HB2 0.00 0.11 0.22 -0.04 2.09 2.38 2cqeA1 GLU 499 HB3 0.00 0.04 0.15 -0.04 1.99 2.15 2cqeA1 GLU 499 HG2 0.00 -0.06 0.02 -0.04 2.34 2.26 2cqeA1 GLU 499 HG3 0.00 -0.03 -0.01 -0.04 2.34 2.26 2cqeA1 ALA 500 H 0.00 0.56 -0.13 -0.55 8.40 8.28 2cqeA1 ALA 500 HA 0.00 -0.02 0.72 -0.75 4.34 4.28 2cqeA1 ALA 500 HB3 -0.00 0.02 0.17 -0.04 1.41 1.56 2cqeA1 GLY 501 H 0.00 0.25 0.21 -0.55 8.43 8.34 2cqeA1 GLY 501 HA2 0.00 0.13 0.95 -0.51 4.01 4.58 2cqeA1 GLY 501 HA3 0.00 0.02 0.28 -0.51 4.01 3.80 2cqeA1 ALA 502 H 0.00 0.18 0.17 -0.55 8.40 8.20 2cqeA1 ALA 502 HA 0.00 0.15 0.95 -0.75 4.34 4.69 2cqeA1 ALA 502 HB3 -0.00 0.00 0.02 -0.04 1.41 1.39 2cqeA1 GLU 503 H 0.00 0.10 0.16 -0.55 8.60 8.32 2cqeA1 GLU 503 HA 0.00 0.11 0.55 -0.75 4.29 4.20 2cqeA1 GLU 503 HB2 0.00 0.02 0.10 -0.04 2.09 2.18 2cqeA1 GLU 503 HB3 0.00 -0.02 0.04 -0.04 1.99 1.97 2cqeA1 GLU 503 HG2 0.00 -0.02 -0.13 -0.04 2.34 2.15 2cqeA1 GLU 503 HG3 0.00 0.03 0.04 -0.04 2.34 2.37 2cqeA1 ASP 504 H 0.00 0.22 0.15 -0.55 8.40 8.22 2cqeA1 ASP 504 HA 0.00 0.06 0.80 -0.75 4.63 4.74 2cqeA1 ASP 504 HB2 0.00 -0.00 0.08 -0.04 2.71 2.75 2cqeA1 ASP 504 HB3 0.00 0.03 0.04 -0.04 2.70 2.74 2cqeA1 GLU 505 H 0.00 0.09 0.11 -0.55 8.60 8.25 2cqeA1 GLU 505 HA 0.00 0.03 0.36 -0.75 4.29 3.93 2cqeA1 GLU 505 HB2 0.00 0.00 0.08 -0.04 2.09 2.13 2cqeA1 GLU 505 HB3 0.00 0.00 0.13 -0.04 1.99 2.08 2cqeA1 GLU 505 HG2 0.00 -0.03 0.07 -0.04 2.34 2.34 2cqeA1 GLU 505 HG3 0.00 0.02 -0.19 -0.04 2.34 2.13 2cqeA1 LYS 506 H 0.00 0.20 0.23 -0.55 8.42 8.30 2cqeA1 LYS 506 HA 0.00 0.07 0.51 -0.75 4.32 4.15 2cqeA1 LYS 506 HB2 0.00 -0.03 0.11 -0.04 1.87 1.91 2cqeA1 LYS 506 HB3 0.00 0.25 -0.11 -0.04 1.79 1.89 2cqeA1 LYS 506 HG2 0.00 0.03 -0.07 -0.04 1.46 1.38 2cqeA1 LYS 506 HG3 0.00 -0.05 -0.13 -0.04 1.46 1.25 2cqeA1 LYS 506 HD2 0.00 -0.04 -0.06 -0.04 1.69 1.55 2cqeA1 LYS 506 HD3 0.00 -0.00 -0.06 -0.04 1.68 1.58 2cqeA1 LYS 506 HE2 0.00 -0.02 -0.02 -0.04 2.99 2.91 2cqeA1 LYS 506 HE3 0.00 0.10 -0.02 -0.04 2.99 3.03 2cqeA1 GLU 507 H 0.00 0.30 0.21 -0.55 8.60 8.57 2cqeA1 GLU 507 HA 0.00 0.11 0.46 -0.75 4.29 4.11 2cqeA1 GLU 507 HB2 0.00 -0.04 0.07 -0.04 2.09 2.08 2cqeA1 GLU 507 HB3 0.00 0.17 -0.06 -0.04 1.99 2.06 2cqeA1 GLU 507 HG2 0.00 -0.08 -0.22 -0.04 2.34 2.01 2cqeA1 GLU 507 HG3 0.00 -0.01 -0.33 -0.04 2.34 1.96 2cqeA1 VAL 508 H 0.00 0.18 0.08 -0.55 8.24 7.95 2cqeA1 VAL 508 HA 0.00 0.15 0.91 -0.75 4.13 4.45 2cqeA1 VAL 508 HB 0.00 -0.03 0.18 -0.04 2.12 2.23 2cqeA1 VAL 508 HG13 0.00 0.06 -0.08 -0.04 0.97 0.91 2cqeA1 VAL 508 HG23 0.00 -0.00 -0.09 -0.04 0.95 0.82 2cqeA1 GLU 509 H 0.00 0.18 0.07 -0.55 8.60 8.31 2cqeA1 GLU 509 HA 0.00 -0.02 0.31 -0.75 4.29 3.83 2cqeA1 GLU 509 HB2 0.00 0.05 0.03 -0.04 2.09 2.13 2cqeA1 GLU 509 HB3 0.00 0.00 0.09 -0.04 1.99 2.04 2cqeA1 GLU 509 HG2 0.00 -0.05 0.04 -0.04 2.34 2.30 2cqeA1 GLU 509 HG3 0.00 0.03 -0.29 -0.04 2.34 2.04 2cqeA1 GLU 510 H 0.00 0.07 0.14 -0.55 8.60 8.26 2cqeA1 GLU 510 HA 0.00 0.08 0.52 -0.75 4.29 4.14 2cqeA1 GLU 510 HB2 0.00 0.00 0.13 -0.04 2.09 2.18 2cqeA1 GLU 510 HB3 0.00 -0.07 -0.11 -0.04 1.99 1.77 2cqeA1 GLU 510 HG2 0.00 -0.00 0.01 -0.04 2.34 2.31 2cqeA1 GLU 510 HG3 0.00 0.07 0.03 -0.04 2.34 2.40 2cqeA1 LEU 511 H 0.00 0.13 0.16 -0.55 8.37 8.11 2cqeA1 LEU 511 HA 0.00 0.12 0.45 -0.75 4.35 4.16 2cqeA1 LEU 511 HB2 0.00 -0.05 0.16 -0.04 1.64 1.71 2cqeA1 LEU 511 HB3 0.00 0.03 -0.02 -0.04 1.64 1.61 2cqeA1 LEU 511 HG 0.00 0.06 0.02 -0.04 1.64 1.67 2cqeA1 LEU 511 HD13 0.00 -0.00 0.02 -0.04 0.93 0.91 2cqeA1 LEU 511 HD23 0.00 0.00 0.01 -0.04 0.89 0.87 2cqeA1 LYS 512 H 0.00 0.04 -0.14 -0.55 8.42 7.76 2cqeA1 LYS 512 HA 0.00 0.08 0.41 -0.75 4.32 4.06 2cqeA1 LYS 512 HB2 0.00 0.13 -0.28 -0.04 1.87 1.68 2cqeA1 LYS 512 HB3 0.00 -0.06 0.01 -0.04 1.79 1.70 2cqeA1 LYS 512 HG2 -0.00 0.03 0.04 -0.04 1.46 1.49 2cqeA1 LYS 512 HG3 0.00 -0.02 -0.02 -0.04 1.46 1.38 2cqeA1 LYS 512 HD2 0.00 -0.07 -0.14 -0.04 1.69 1.44 2cqeA1 LYS 512 HD3 -0.00 0.07 -0.64 -0.04 1.68 1.07 2cqeA1 LYS 512 HE2 -0.00 -0.05 -0.09 -0.04 2.99 2.81 2cqeA1 LYS 512 HE3 -0.00 0.03 -0.06 -0.04 2.99 2.92 2cqeA1 LYS 513 H -0.00 0.16 0.03 -0.55 8.42 8.06 2cqeA1 LYS 513 HA 0.00 0.05 0.63 -0.75 4.32 4.25 2cqeA1 LYS 513 HB2 -0.00 -0.06 0.08 -0.04 1.87 1.84 2cqeA1 LYS 513 HB3 -0.00 0.08 0.02 -0.04 1.79 1.85 2cqeA1 LYS 513 HG2 -0.00 0.00 0.10 -0.04 1.46 1.52 2cqeA1 LYS 513 HG3 -0.00 -0.05 0.06 -0.04 1.46 1.44 2cqeA1 LYS 513 HD2 -0.00 -0.04 0.01 -0.04 1.69 1.62 2cqeA1 LYS 513 HD3 -0.00 0.07 -0.01 -0.04 1.68 1.70 2cqeA1 LYS 513 HE2 -0.00 0.04 0.02 -0.04 2.99 3.00 2cqeA1 LYS 513 HE3 -0.00 -0.04 0.02 -0.04 2.99 2.93 2cqeA1 SER 514 H -0.00 0.05 0.17 -0.55 8.46 8.13 2cqeA1 SER 514 HA -0.00 0.04 0.37 -0.75 4.49 4.15 2cqeA1 SER 514 HB2 -0.00 0.05 0.05 -0.04 3.95 4.01 2cqeA1 SER 514 HB3 -0.00 -0.01 0.14 -0.04 3.93 4.02 2cqeA1 GLY 515 H -0.00 0.14 0.22 -0.55 8.43 8.24 2cqeA1 GLY 515 HA2 -0.00 0.18 0.92 -0.51 4.01 4.60 2cqeA1 GLY 515 HA3 -0.00 0.04 0.32 -0.51 4.01 3.85 2cqeA1 PRO 516 HA -0.00 0.05 0.41 -0.51 4.44 4.39 2cqeA1 PRO 516 HB2 -0.00 0.09 0.14 -0.04 2.28 2.47 2cqeA1 PRO 516 HB3 -0.00 0.01 0.13 -0.04 2.02 2.11 2cqeA1 PRO 516 HG2 -0.00 0.05 -0.04 -0.04 2.03 1.99 2cqeA1 PRO 516 HG3 -0.00 0.03 0.06 -0.04 2.03 2.08 2cqeA1 PRO 516 HD2 -0.00 0.10 0.19 -0.04 3.68 3.94 2cqeA1 PRO 516 HD3 -0.00 0.14 0.16 -0.04 3.65 3.92 2cqeA1 SER 517 H -0.00 0.11 0.18 -0.55 8.46 8.20 2cqeA1 SER 517 HA -0.00 0.24 0.92 -0.75 4.49 4.90 2cqeA1 SER 517 HB2 -0.00 0.00 -0.01 -0.04 3.95 3.90 2cqeA1 SER 517 HB3 -0.00 -0.02 -0.04 -0.04 3.93 3.82 2cqeA1 SER 518 H -0.00 0.24 0.14 -0.55 8.46 8.29 2cqeA1 SER 518 HA -0.00 0.13 0.83 -0.75 4.49 4.69 2cqeA1 SER 518 HB2 -0.00 0.01 -0.21 -0.04 3.95 3.71 2cqeA1 SER 518 HB3 -0.00 -0.00 0.00 -0.04 3.93 3.89 2cqeA1 GLY 519 H -0.00 0.20 0.04 -0.55 8.43 8.12 2cqeA1 GLY 519 HA2 -0.00 0.24 0.65 -0.51 4.01 4.39 2cqeA1 GLY 519 HA3 -0.00 0.06 0.14 -0.51 4.01 3.70