============================================================================= 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 -2.915 -2.751 -14.069 -99.200 -91.000 TYR 19 0.840 -2.147 -7.947 -4.721 -99.200 -91.000 PHE 23 1.000 -10.168 -4.883 -12.733 -99.200 -91.000 TYR 32 0.840 5.482 -6.137 -12.879 -99.200 -91.000 HIS 34 0.900 -0.459 -9.740 -7.861 -99.200 -91.000 PHE 37 1.000 6.340 -4.881 -2.784 -99.200 -91.000 TYR 42 0.840 4.212 -4.581 10.051 -99.200 -91.000 HIS 43 0.900 8.165 -3.126 6.516 -99.200 -91.000 PHE 56 1.000 -0.229 -4.374 -0.429 -99.200 -91.000 HIS 58 0.900 0.569 -6.011 8.176 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cqeA10 GLY 422 HA2 -0.00 -0.04 0.20 -0.51 4.01 3.66 2cqeA10 GLY 422 HA3 -0.00 -0.06 0.17 -0.51 4.01 3.61 2cqeA10 SER 423 H -0.00 0.15 0.10 -0.55 8.46 8.16 2cqeA10 SER 423 HA -0.00 0.14 0.95 -0.75 4.49 4.83 2cqeA10 SER 423 HB2 -0.00 -0.03 -0.01 -0.04 3.95 3.87 2cqeA10 SER 423 HB3 -0.00 -0.02 0.06 -0.04 3.93 3.92 2cqeA10 SER 424 H -0.00 0.13 0.15 -0.55 8.46 8.19 2cqeA10 SER 424 HA -0.00 0.17 0.77 -0.75 4.49 4.67 2cqeA10 SER 424 HB2 -0.00 -0.05 -0.01 -0.04 3.95 3.85 2cqeA10 SER 424 HB3 -0.00 0.04 -0.03 -0.04 3.93 3.90 2cqeA10 GLY 425 H -0.00 0.11 0.03 -0.55 8.43 8.03 2cqeA10 GLY 425 HA2 -0.00 0.22 0.83 -0.51 4.01 4.55 2cqeA10 GLY 425 HA3 -0.00 -0.03 0.38 -0.51 4.01 3.85 2cqeA10 SER 426 H -0.00 0.16 0.15 -0.55 8.46 8.23 2cqeA10 SER 426 HA -0.00 0.19 0.94 -0.75 4.49 4.87 2cqeA10 SER 426 HB2 -0.00 0.01 0.07 -0.04 3.95 3.98 2cqeA10 SER 426 HB3 -0.00 -0.03 -0.09 -0.04 3.93 3.77 2cqeA10 SER 427 H -0.00 0.14 0.14 -0.55 8.46 8.19 2cqeA10 SER 427 HA -0.00 0.16 0.70 -0.75 4.49 4.59 2cqeA10 SER 427 HB2 -0.00 0.00 0.04 -0.04 3.95 3.95 2cqeA10 SER 427 HB3 -0.00 0.02 0.12 -0.04 3.93 4.02 2cqeA10 GLY 428 H -0.00 0.06 0.09 -0.55 8.43 8.04 2cqeA10 GLY 428 HA2 -0.00 0.03 0.31 -0.51 4.01 3.84 2cqeA10 GLY 428 HA3 -0.00 0.15 0.43 -0.51 4.01 4.07 2cqeA10 GLU 429 H -0.00 0.18 0.15 -0.55 8.60 8.38 2cqeA10 GLU 429 HA -0.00 0.16 0.96 -0.75 4.29 4.65 2cqeA10 GLU 429 HB2 -0.01 -0.02 0.07 -0.04 2.09 2.09 2cqeA10 GLU 429 HB3 -0.01 0.13 -0.01 -0.04 1.99 2.06 2cqeA10 GLU 429 HG2 -0.00 0.04 -0.01 -0.04 2.34 2.33 2cqeA10 GLU 429 HG3 -0.00 0.03 0.03 -0.04 2.34 2.35 2cqeA10 LEU 430 H -0.01 0.15 0.18 -0.55 8.37 8.14 2cqeA10 LEU 430 HA -0.01 0.25 0.92 -0.75 4.35 4.76 2cqeA10 LEU 430 HB2 -0.01 -0.01 0.08 -0.04 1.64 1.66 2cqeA10 LEU 430 HB3 -0.02 -0.01 0.08 -0.04 1.64 1.66 2cqeA10 LEU 430 HG -0.01 0.08 -0.17 -0.04 1.64 1.50 2cqeA10 LEU 430 HD13 -0.01 -0.01 -0.08 -0.04 0.93 0.79 2cqeA10 LEU 430 HD23 -0.01 0.00 -0.03 -0.04 0.89 0.81 2cqeA10 PRO 431 HA -0.03 0.10 0.41 -0.51 4.44 4.40 2cqeA10 PRO 431 HB2 -0.03 0.03 0.09 -0.04 2.28 2.32 2cqeA10 PRO 431 HB3 -0.02 0.02 0.12 -0.04 2.02 2.10 2cqeA10 PRO 431 HG2 -0.03 0.04 0.01 -0.04 2.03 2.00 2cqeA10 PRO 431 HG3 -0.02 0.04 0.07 -0.04 2.03 2.08 2cqeA10 PRO 431 HD2 -0.02 0.06 0.22 -0.04 3.68 3.90 2cqeA10 PRO 431 HD3 -0.02 0.18 0.21 -0.04 3.65 3.98 2cqeA10 LYS 432 H -0.04 -0.12 -0.74 -0.55 8.42 6.96 2cqeA10 LYS 432 HA -0.10 0.17 0.63 -0.75 4.32 4.27 2cqeA10 LYS 432 HB2 -0.03 -0.09 -0.06 -0.04 1.87 1.65 2cqeA10 LYS 432 HB3 -0.05 0.10 0.08 -0.04 1.79 1.88 2cqeA10 LYS 432 HG2 -0.05 0.05 -0.04 -0.04 1.46 1.38 2cqeA10 LYS 432 HG3 -0.03 -0.09 -0.03 -0.04 1.46 1.27 2cqeA10 LYS 432 HD2 -0.02 -0.06 -0.04 -0.04 1.69 1.52 2cqeA10 LYS 432 HD3 -0.03 0.08 -0.05 -0.04 1.68 1.63 2cqeA10 LYS 432 HE2 -0.03 -0.03 -0.03 -0.04 2.99 2.86 2cqeA10 LYS 432 HE3 -0.04 0.07 -0.05 -0.04 2.99 2.93 2cqeA10 LYS 433 H -0.16 0.77 0.36 -0.55 8.42 8.83 2cqeA10 LYS 433 HA -0.09 0.18 0.95 -0.75 4.32 4.61 2cqeA10 LYS 433 HB2 -0.72 0.04 0.03 -0.04 1.87 1.18 2cqeA10 LYS 433 HB3 -0.21 -0.11 -0.01 -0.04 1.79 1.42 2cqeA10 LYS 433 HG2 -0.34 -0.05 -0.06 -0.04 1.46 0.97 2cqeA10 LYS 433 HG3 -0.17 0.10 -0.10 -0.04 1.46 1.26 2cqeA10 LYS 433 HD2 -0.23 0.12 -0.34 -0.04 1.69 1.20 2cqeA10 LYS 433 HD3 -0.64 -0.07 -0.13 -0.04 1.68 0.80 2cqeA10 LYS 433 HE2 -0.16 0.01 -0.01 -0.04 2.99 2.79 2cqeA10 LYS 433 HE3 -0.20 -0.07 -0.05 -0.04 2.99 2.62 2cqeA10 ARG 434 H 0.01 0.22 0.06 -0.55 8.46 8.20 2cqeA10 ARG 434 HA 0.11 0.15 0.65 -0.75 4.34 4.49 2cqeA10 ARG 434 HB2 0.06 0.03 0.12 -0.04 1.90 2.07 2cqeA10 ARG 434 HB3 0.10 -0.01 0.18 -0.04 1.80 2.02 2cqeA10 ARG 434 HG2 0.04 0.01 -0.02 -0.04 1.67 1.65 2cqeA10 ARG 434 HG3 0.05 0.01 -0.10 -0.04 1.67 1.58 2cqeA10 ARG 434 HD2 0.01 -0.01 -0.27 -0.04 3.22 2.91 2cqeA10 ARG 434 HD3 0.02 0.03 0.01 -0.04 3.22 3.23 2cqeA10 GLU 435 H 0.14 0.24 -0.65 -0.55 8.60 7.78 2cqeA10 GLU 435 HA 0.15 0.22 0.88 -0.75 4.29 4.78 2cqeA10 GLU 435 HB2 0.37 -0.04 -0.10 -0.04 2.09 2.27 2cqeA10 GLU 435 HB3 0.12 0.06 -0.04 -0.04 1.99 2.09 2cqeA10 GLU 435 HG2 0.11 0.11 -0.14 -0.04 2.34 2.37 2cqeA10 GLU 435 HG3 0.11 -0.15 -0.36 -0.04 2.34 1.89 2cqeA10 LEU 436 H -0.11 0.17 0.07 -0.55 8.37 7.95 2cqeA10 LEU 436 HA -0.60 0.12 0.61 -0.75 4.35 3.72 2cqeA10 LEU 436 HB2 -1.72 0.02 0.03 -0.04 1.64 -0.07 2cqeA10 LEU 436 HB3 -0.29 -0.02 0.13 -0.04 1.64 1.41 2cqeA10 LEU 436 HG -0.16 0.15 -0.37 -0.04 1.64 1.23 2cqeA10 LEU 436 HD13 -0.25 0.01 -0.04 -0.04 0.93 0.60 2cqeA10 LEU 436 HD23 -0.05 -0.01 -0.05 -0.04 0.89 0.73 2cqeA10 CYS 437 H -0.05 0.37 0.28 -0.55 8.50 8.56 2cqeA10 CYS 437 HA -0.37 0.03 0.36 -0.75 4.58 3.85 2cqeA10 CYS 437 HB2 0.17 0.16 0.14 -0.04 2.97 3.40 2cqeA10 CYS 437 HB3 0.04 -0.06 0.18 -0.04 2.97 3.09 2cqeA10 LYS 438 H -0.29 0.16 0.19 -0.55 8.42 7.93 2cqeA10 LYS 438 HA -0.16 0.18 0.49 -0.75 4.32 4.08 2cqeA10 LYS 438 HB2 -0.40 -0.04 0.11 -0.04 1.87 1.49 2cqeA10 LYS 438 HB3 -0.34 0.04 0.16 -0.04 1.79 1.61 2cqeA10 LYS 438 HG2 -0.17 0.03 0.05 -0.04 1.46 1.33 2cqeA10 LYS 438 HG3 -0.15 0.08 0.04 -0.04 1.46 1.38 2cqeA10 LYS 438 HD2 -0.28 -0.08 0.07 -0.04 1.69 1.36 2cqeA10 LYS 438 HD3 -0.22 -0.01 0.03 -0.04 1.68 1.44 2cqeA10 LYS 438 HE2 -0.07 -0.03 -0.05 -0.04 2.99 2.80 2cqeA10 LYS 438 HE3 -0.07 0.03 -0.01 -0.04 2.99 2.89 2cqeA10 PHE 439 H 0.03 -0.11 -0.60 -0.55 8.34 7.10 2cqeA10 PHE 439 HA 0.02 0.28 0.90 -0.75 4.62 5.07 2cqeA10 PHE 439 HB2 0.03 -0.11 0.07 -0.04 3.15 3.10 2cqeA10 PHE 439 HB3 0.09 0.27 -0.03 -0.04 3.06 3.35 2cqeA10 PHE 439 HD2 0.03 0.02 0.05 -0.04 7.28 7.34 2cqeA10 PHE 439 HE2 0.01 0.02 0.00 -0.04 7.38 7.36 2cqeA10 PHE 439 HZ 0.01 0.02 -0.01 -0.04 7.32 7.31 2cqeA10 TYR 440 H 0.17 0.03 -0.05 -0.55 8.29 7.88 2cqeA10 TYR 440 HA -0.14 0.02 0.21 -0.75 4.56 3.90 2cqeA10 TYR 440 HB2 -0.67 -0.04 0.11 -0.04 3.06 2.41 2cqeA10 TYR 440 HB3 -0.18 0.12 0.02 -0.04 2.98 2.90 2cqeA10 TYR 440 HD2 -0.18 0.01 -0.02 -0.04 7.15 6.92 2cqeA10 TYR 440 HE2 -0.11 0.15 -0.07 -0.04 6.85 6.77 2cqeA10 ILE 441 H 0.06 0.14 -0.71 -0.55 8.25 7.20 2cqeA10 ILE 441 HA 0.17 0.02 0.23 -0.75 4.18 3.85 2cqeA10 ILE 441 HB 0.00 0.06 -0.15 -0.04 1.89 1.76 2cqeA10 ILE 441 HG12 0.06 -0.06 -0.03 -0.04 1.49 1.42 2cqeA10 ILE 441 HG13 0.03 0.19 -0.02 -0.04 1.21 1.37 2cqeA10 ILE 441 HG23 0.04 -0.01 -0.10 -0.04 0.93 0.83 2cqeA10 ILE 441 HD13 -0.05 0.03 -0.03 -0.04 0.88 0.79 2cqeA10 THR 442 H 0.01 0.46 -0.45 -0.55 8.28 7.74 2cqeA10 THR 442 HA -0.03 0.17 0.84 -0.75 4.39 4.61 2cqeA10 THR 442 HB 0.02 -0.02 0.06 -0.04 4.32 4.35 2cqeA10 THR 442 HG23 0.01 -0.00 -0.09 -0.04 1.22 1.09 2cqeA10 GLY 443 H -0.05 0.17 -0.04 -0.55 8.43 7.96 2cqeA10 GLY 443 HA2 -0.26 0.04 0.31 -0.51 4.01 3.58 2cqeA10 GLY 443 HA3 -0.11 0.22 0.87 -0.51 4.01 4.48 2cqeA10 PHE 444 H 0.18 0.13 -0.17 -0.55 8.34 7.93 2cqeA10 PHE 444 HA 0.00 0.17 0.74 -0.75 4.62 4.78 2cqeA10 PHE 444 HB2 0.01 0.05 -0.04 -0.04 3.15 3.13 2cqeA10 PHE 444 HB3 0.06 -0.00 0.14 -0.04 3.06 3.21 2cqeA10 PHE 444 HD2 -0.04 -0.02 -0.21 -0.04 7.28 6.97 2cqeA10 PHE 444 HE2 -0.05 -0.02 -0.06 -0.04 7.38 7.21 2cqeA10 PHE 444 HZ -0.03 0.01 -0.04 -0.04 7.32 7.21 2cqeA10 CYS 445 H -0.15 0.36 -0.07 -0.55 8.50 8.09 2cqeA10 CYS 445 HA -0.12 0.10 0.78 -0.75 4.58 4.58 2cqeA10 CYS 445 HB2 0.17 -0.11 -0.34 -0.04 2.97 2.65 2cqeA10 CYS 445 HB3 0.14 0.08 -0.07 -0.04 2.97 3.08 2cqeA10 ALA 446 H -0.21 0.17 -0.01 -0.55 8.40 7.80 2cqeA10 ALA 446 HA -0.18 0.07 0.31 -0.75 4.34 3.79 2cqeA10 ALA 446 HB3 -0.10 0.02 0.07 -0.04 1.41 1.37 2cqeA10 ARG 447 H -0.08 0.06 -0.18 -0.55 8.46 7.71 2cqeA10 ARG 447 HA -0.03 0.07 0.59 -0.75 4.34 4.22 2cqeA10 ARG 447 HB2 0.00 -0.01 0.04 -0.04 1.90 1.89 2cqeA10 ARG 447 HB3 -0.00 -0.09 -0.25 -0.04 1.80 1.42 2cqeA10 ARG 447 HG2 -0.02 0.01 -0.04 -0.04 1.67 1.58 2cqeA10 ARG 447 HG3 -0.02 -0.02 -0.06 -0.04 1.67 1.52 2cqeA10 ARG 447 HD2 0.02 -0.02 -0.06 -0.04 3.22 3.13 2cqeA10 ARG 447 HD3 0.01 0.11 -0.09 -0.04 3.22 3.21 2cqeA10 ALA 448 H -0.03 0.22 0.23 -0.55 8.40 8.27 2cqeA10 ALA 448 HA 0.04 0.18 0.60 -0.75 4.34 4.40 2cqeA10 ALA 448 HB3 -0.02 0.01 0.17 -0.04 1.41 1.53 2cqeA10 GLU 449 H -0.04 0.16 0.14 -0.55 8.60 8.31 2cqeA10 GLU 449 HA -0.10 0.19 0.56 -0.75 4.29 4.19 2cqeA10 GLU 449 HB2 -0.04 -0.01 0.12 -0.04 2.09 2.12 2cqeA10 GLU 449 HB3 -0.04 0.01 0.05 -0.04 1.99 1.97 2cqeA10 GLU 449 HG2 -0.05 0.04 0.18 -0.04 2.34 2.47 2cqeA10 GLU 449 HG3 -0.05 0.00 0.09 -0.04 2.34 2.34 2cqeA10 ASN 450 H -0.05 -0.07 -0.76 -0.55 8.53 7.10 2cqeA10 ASN 450 HA -0.03 0.25 0.72 -0.75 4.76 4.94 2cqeA10 ASN 450 HB2 -0.02 -0.11 -0.07 -0.04 2.88 2.64 2cqeA10 ASN 450 HB3 -0.01 0.05 0.06 -0.04 2.79 2.84 2cqeA10 ASN 450 HD21 -0.03 -0.10 0.00 -0.04 7.03 6.87 2cqeA10 ASN 450 HD22 -0.02 0.06 -0.04 -0.04 7.74 7.70 2cqeA10 CYS 451 H -0.08 0.19 -0.48 -0.55 8.50 7.58 2cqeA10 CYS 451 HA 0.08 0.06 0.51 -0.75 4.58 4.47 2cqeA10 CYS 451 HB2 -0.02 0.39 0.17 -0.04 2.97 3.48 2cqeA10 CYS 451 HB3 -0.32 0.05 0.15 -0.04 2.97 2.80 2cqeA10 PRO 452 HA -0.07 0.10 0.37 -0.51 4.44 4.33 2cqeA10 PRO 452 HB2 -0.25 -0.00 0.13 -0.04 2.28 2.12 2cqeA10 PRO 452 HB3 -0.08 0.07 0.13 -0.04 2.02 2.10 2cqeA10 PRO 452 HG2 -0.16 -0.04 0.02 -0.04 2.03 1.81 2cqeA10 PRO 452 HG3 -0.01 0.05 0.09 -0.04 2.03 2.13 2cqeA10 PRO 452 HD2 0.22 -0.04 0.26 -0.04 3.68 4.07 2cqeA10 PRO 452 HD3 0.04 0.44 0.37 -0.04 3.65 4.47 2cqeA10 TYR 453 H 0.19 -0.06 -0.80 -0.55 8.29 7.06 2cqeA10 TYR 453 HA 0.01 0.23 0.87 -0.75 4.56 4.92 2cqeA10 TYR 453 HB2 0.09 -0.07 0.02 -0.04 3.06 3.06 2cqeA10 TYR 453 HB3 0.03 0.11 0.23 -0.04 2.98 3.30 2cqeA10 TYR 453 HD2 0.03 0.02 -0.09 -0.04 7.15 7.07 2cqeA10 TYR 453 HE2 0.04 0.02 -0.06 -0.04 6.85 6.81 2cqeA10 MET 454 H 0.19 0.40 0.28 -0.55 8.47 8.79 2cqeA10 MET 454 HA 0.08 0.14 0.81 -0.75 4.52 4.80 2cqeA10 MET 454 HB2 0.17 0.06 -0.00 -0.04 2.15 2.33 2cqeA10 MET 454 HB3 0.30 -0.13 -0.09 -0.04 2.03 2.07 2cqeA10 MET 454 HG2 0.12 0.17 -0.08 -0.04 2.63 2.81 2cqeA10 MET 454 HG3 0.26 -0.02 -0.07 -0.04 2.56 2.69 2cqeA10 MET 454 HE3 0.13 -0.01 -0.16 -0.04 2.10 2.03 2cqeA10 HIS 455 H 0.08 0.04 0.10 -0.55 8.41 8.09 2cqeA10 HIS 455 HA -0.37 0.20 0.96 -0.75 4.63 4.67 2cqeA10 HIS 455 HB2 -0.33 -0.06 0.18 -0.04 3.26 3.01 2cqeA10 HIS 455 HB3 -1.20 0.09 0.05 -0.04 3.20 2.10 2cqeA10 HIS 455 HD2 -0.13 0.11 -0.67 -0.04 6.97 6.22 2cqeA10 HIS 455 HE1 -0.03 0.06 0.04 -0.04 7.75 7.77 2cqeA10 GLY 456 H 0.03 0.07 0.17 -0.55 8.43 8.15 2cqeA10 GLY 456 HA2 0.24 0.27 0.60 -0.51 4.01 4.61 2cqeA10 GLY 456 HA3 0.10 0.03 0.35 -0.51 4.01 3.98 2cqeA10 ASP 457 H 0.09 0.06 0.09 -0.55 8.40 8.09 2cqeA10 ASP 457 HA 0.08 0.04 0.28 -0.75 4.63 4.27 2cqeA10 ASP 457 HB2 0.11 -0.04 -0.01 -0.04 2.71 2.72 2cqeA10 ASP 457 HB3 0.06 0.03 0.01 -0.04 2.70 2.76 2cqeA10 PHE 458 H 0.30 -0.18 -0.83 -0.55 8.34 7.08 2cqeA10 PHE 458 HA 0.08 -0.03 0.25 -0.75 4.62 4.17 2cqeA10 PHE 458 HB2 0.15 -0.19 -0.25 -0.04 3.15 2.81 2cqeA10 PHE 458 HB3 0.23 0.17 -0.15 -0.04 3.06 3.27 2cqeA10 PHE 458 HD2 0.00 -0.02 -0.19 -0.04 7.28 7.03 2cqeA10 PHE 458 HE2 -0.01 -0.00 -0.13 -0.04 7.38 7.20 2cqeA10 PHE 458 HZ 0.02 -0.06 -0.06 -0.04 7.32 7.17 2cqeA10 PRO 459 HA -0.02 0.14 0.47 -0.51 4.44 4.52 2cqeA10 PRO 459 HB2 0.07 0.11 -0.07 -0.04 2.28 2.34 2cqeA10 PRO 459 HB3 -0.01 0.02 0.04 -0.04 2.02 2.03 2cqeA10 PRO 459 HG2 -0.52 -0.02 0.02 -0.04 2.03 1.48 2cqeA10 PRO 459 HG3 -0.23 -0.06 -0.02 -0.04 2.03 1.69 2cqeA10 PRO 459 HD2 -1.16 0.01 0.15 -0.04 3.68 2.64 2cqeA10 PRO 459 HD3 -0.22 0.11 0.14 -0.04 3.65 3.65 2cqeA10 CYS 460 H -0.03 0.49 0.24 -0.55 8.50 8.65 2cqeA10 CYS 460 HA -0.19 0.05 0.43 -0.75 4.58 4.11 2cqeA10 CYS 460 HB2 0.21 0.14 -0.07 -0.04 2.97 3.21 2cqeA10 CYS 460 HB3 0.08 0.02 0.01 -0.04 2.97 3.04 2cqeA10 LYS 461 H -0.13 0.12 0.14 -0.55 8.42 8.01 2cqeA10 LYS 461 HA 0.08 0.20 0.55 -0.75 4.32 4.39 2cqeA10 LYS 461 HB2 0.00 0.10 0.12 -0.04 1.87 2.04 2cqeA10 LYS 461 HB3 -0.01 -0.12 0.19 -0.04 1.79 1.82 2cqeA10 LYS 461 HG2 0.03 -0.03 -0.14 -0.04 1.46 1.29 2cqeA10 LYS 461 HG3 0.04 0.03 0.03 -0.04 1.46 1.52 2cqeA10 LYS 461 HD2 0.03 0.03 -0.01 -0.04 1.69 1.70 2cqeA10 LYS 461 HD3 0.03 0.02 0.01 -0.04 1.68 1.70 2cqeA10 LYS 461 HE2 0.02 -0.03 -0.03 -0.04 2.99 2.91 2cqeA10 LYS 461 HE3 0.02 0.06 -0.00 -0.04 2.99 3.02 2cqeA10 LEU 462 H 0.02 0.14 0.09 -0.55 8.37 8.08 2cqeA10 LEU 462 HA 0.02 0.11 0.37 -0.75 4.35 4.10 2cqeA10 LEU 462 HB2 0.07 -0.09 0.14 -0.04 1.64 1.72 2cqeA10 LEU 462 HB3 0.03 0.09 0.02 -0.04 1.64 1.74 2cqeA10 LEU 462 HG 0.04 0.00 0.11 -0.04 1.64 1.75 2cqeA10 LEU 462 HD13 0.05 -0.00 0.06 -0.04 0.93 0.99 2cqeA10 LEU 462 HD23 0.02 0.03 0.04 -0.04 0.89 0.94 2cqeA10 TYR 463 H 0.08 0.04 -0.35 -0.55 8.29 7.51 2cqeA10 TYR 463 HA -0.20 -0.04 -0.28 -0.75 4.56 3.28 2cqeA10 TYR 463 HB2 -0.43 -0.09 -0.05 -0.04 3.06 2.45 2cqeA10 TYR 463 HB3 -0.37 0.08 -0.19 -0.04 2.98 2.46 2cqeA10 TYR 463 HD2 -0.99 -0.08 -0.19 -0.04 7.15 5.85 2cqeA10 TYR 463 HE2 -0.16 -0.06 0.02 -0.04 6.85 6.61 2cqeA10 HIS 464 H 0.03 0.29 -1.14 -0.55 8.41 7.04 2cqeA10 HIS 464 HA -0.01 0.16 0.77 -0.75 4.63 4.79 2cqeA10 HIS 464 HB2 0.02 0.13 0.18 -0.04 3.26 3.56 2cqeA10 HIS 464 HB3 0.01 -0.05 -0.04 -0.04 3.20 3.08 2cqeA10 HIS 464 HD2 0.11 0.05 -0.03 -0.04 6.97 7.06 2cqeA10 HIS 464 HE1 -0.02 -0.05 -0.03 -0.04 7.75 7.60 2cqeA10 THR 465 H 0.09 0.57 0.19 -0.55 8.28 8.59 2cqeA10 THR 465 HA 0.03 -0.01 0.33 -0.75 4.39 3.99 2cqeA10 THR 465 HB 0.01 0.00 0.04 -0.04 4.32 4.33 2cqeA10 THR 465 HG23 0.03 -0.01 -0.10 -0.04 1.22 1.10 2cqeA10 THR 466 H -0.03 0.17 -0.52 -0.55 8.28 7.35 2cqeA10 THR 466 HA -0.03 0.20 0.95 -0.75 4.39 4.75 2cqeA10 THR 466 HB -0.04 -0.01 0.03 -0.04 4.32 4.25 2cqeA10 THR 466 HG23 -0.02 0.02 -0.15 -0.04 1.22 1.04 2cqeA10 GLY 467 H -0.14 0.03 -0.25 -0.55 8.43 7.53 2cqeA10 GLY 467 HA2 -0.32 0.20 0.47 -0.51 4.01 3.85 2cqeA10 GLY 467 HA3 -0.20 0.12 0.86 -0.51 4.01 4.28 2cqeA10 ASN 468 H -0.17 0.11 -0.08 -0.55 8.53 7.84 2cqeA10 ASN 468 HA -0.31 0.23 0.94 -0.75 4.76 4.86 2cqeA10 ASN 468 HB2 -0.12 0.07 -0.11 -0.04 2.88 2.68 2cqeA10 ASN 468 HB3 -0.08 -0.03 -0.06 -0.04 2.79 2.58 2cqeA10 ASN 468 HD21 -0.03 -0.04 -0.28 -0.04 7.03 6.64 2cqeA10 ASN 468 HD22 -0.01 0.05 -0.20 -0.04 7.74 7.54 2cqeA10 CYS 469 H -0.06 0.26 0.07 -0.55 8.50 8.23 2cqeA10 CYS 469 HA 0.03 0.10 0.79 -0.75 4.58 4.75 2cqeA10 CYS 469 HB2 0.09 0.06 0.04 -0.04 2.97 3.11 2cqeA10 CYS 469 HB3 0.25 0.02 0.22 -0.04 2.97 3.42 2cqeA10 ILE 470 H 0.03 0.23 0.07 -0.55 8.25 8.03 2cqeA10 ILE 470 HA 0.02 0.09 0.24 -0.75 4.18 3.77 2cqeA10 ILE 470 HB 0.02 0.04 0.09 -0.04 1.89 2.00 2cqeA10 ILE 470 HG12 0.02 0.01 -0.04 -0.04 1.49 1.44 2cqeA10 ILE 470 HG13 0.02 0.05 -0.17 -0.04 1.21 1.07 2cqeA10 ILE 470 HG23 0.04 0.00 -0.01 -0.04 0.93 0.92 2cqeA10 ILE 470 HD13 0.01 0.01 0.02 -0.04 0.88 0.87 2cqeA10 ASN 471 H 0.08 -0.09 -0.53 -0.55 8.53 7.44 2cqeA10 ASN 471 HA 0.05 0.08 0.35 -0.75 4.76 4.48 2cqeA10 ASN 471 HB2 0.13 -0.07 0.10 -0.04 2.88 3.00 2cqeA10 ASN 471 HB3 0.07 -0.07 -0.03 -0.04 2.79 2.72 2cqeA10 ASN 471 HD21 0.15 -0.06 0.04 -0.04 7.03 7.11 2cqeA10 ASN 471 HD22 0.10 0.08 0.01 -0.04 7.74 7.89 2cqeA10 GLY 472 H 0.15 0.10 0.04 -0.55 8.43 8.17 2cqeA10 GLY 472 HA2 0.11 0.10 0.31 -0.51 4.01 4.02 2cqeA10 GLY 472 HA3 0.06 0.21 0.95 -0.51 4.01 4.72 2cqeA10 ASP 473 H 0.05 0.24 0.15 -0.55 8.40 8.29 2cqeA10 ASP 473 HA 0.04 0.16 0.54 -0.75 4.63 4.61 2cqeA10 ASP 473 HB2 0.02 0.02 0.09 -0.04 2.71 2.80 2cqeA10 ASP 473 HB3 0.02 0.04 0.19 -0.04 2.70 2.90 2cqeA10 ASP 474 H 0.03 -0.06 -0.97 -0.55 8.40 6.86 2cqeA10 ASP 474 HA -0.01 0.23 0.77 -0.75 4.63 4.87 2cqeA10 ASP 474 HB2 0.01 -0.01 -0.14 -0.04 2.71 2.53 2cqeA10 ASP 474 HB3 -0.01 0.02 -0.00 -0.04 2.70 2.67 2cqeA10 CYS 475 H 0.02 0.04 -0.22 -0.55 8.50 7.79 2cqeA10 CYS 475 HA 0.01 -0.03 0.33 -0.75 4.58 4.14 2cqeA10 CYS 475 HB2 0.12 -0.11 0.15 -0.04 2.97 3.09 2cqeA10 CYS 475 HB3 -0.12 0.16 0.11 -0.04 2.97 3.08 2cqeA10 MET 476 H -0.15 0.09 0.14 -0.55 8.47 8.00 2cqeA10 MET 476 HA -0.14 0.18 0.51 -0.75 4.52 4.31 2cqeA10 MET 476 HB2 -0.38 -0.02 0.19 -0.04 2.15 1.89 2cqeA10 MET 476 HB3 -0.22 0.05 0.11 -0.04 2.03 1.93 2cqeA10 MET 476 HG2 -0.49 0.07 -0.02 -0.04 2.63 2.15 2cqeA10 MET 476 HG3 -0.31 -0.08 0.08 -0.04 2.56 2.21 2cqeA10 MET 476 HE3 -1.44 0.02 -0.11 -0.04 2.10 0.52 2cqeA10 PHE 477 H -0.04 0.11 -1.02 -0.55 8.34 6.83 2cqeA10 PHE 477 HA 0.09 0.29 0.89 -0.75 4.62 5.13 2cqeA10 PHE 477 HB2 0.02 -0.16 -0.07 -0.04 3.15 2.89 2cqeA10 PHE 477 HB3 0.08 0.09 -0.05 -0.04 3.06 3.14 2cqeA10 PHE 477 HD2 0.15 0.04 -0.01 -0.04 7.28 7.42 2cqeA10 PHE 477 HE2 0.13 0.02 -0.05 -0.04 7.38 7.45 2cqeA10 PHE 477 HZ -0.00 -0.03 -0.13 -0.04 7.32 7.12 2cqeA10 SER 478 H 0.27 0.48 0.15 -0.55 8.46 8.82 2cqeA10 SER 478 HA -0.04 0.06 0.56 -0.75 4.49 4.32 2cqeA10 SER 478 HB2 0.10 0.43 -0.04 -0.04 3.95 4.41 2cqeA10 SER 478 HB3 0.02 -0.19 -0.05 -0.04 3.93 3.67 2cqeA10 HIS 479 H -0.08 0.18 0.15 -0.55 8.41 8.11 2cqeA10 HIS 479 HA -0.60 0.15 0.84 -0.75 4.63 4.26 2cqeA10 HIS 479 HB2 -0.21 0.01 0.09 -0.04 3.26 3.12 2cqeA10 HIS 479 HB3 -0.73 0.03 0.17 -0.04 3.20 2.63 2cqeA10 HIS 479 HD2 -0.24 0.06 -0.23 -0.04 6.97 6.52 2cqeA10 HIS 479 HE1 0.11 0.02 0.09 -0.04 7.75 7.93 2cqeA10 ASP 480 H -0.05 -0.02 -0.25 -0.55 8.40 7.53 2cqeA10 ASP 480 HA -0.02 0.09 0.37 -0.75 4.63 4.32 2cqeA10 ASP 480 HB2 -0.00 -0.01 -0.08 -0.04 2.71 2.58 2cqeA10 ASP 480 HB3 0.00 0.08 0.01 -0.04 2.70 2.75 2cqeA10 PRO 481 HA 0.12 0.06 0.47 -0.51 4.44 4.58 2cqeA10 PRO 481 HB2 0.04 0.10 0.06 -0.04 2.28 2.44 2cqeA10 PRO 481 HB3 0.07 0.03 0.13 -0.04 2.02 2.21 2cqeA10 PRO 481 HG2 0.02 -0.00 0.14 -0.04 2.03 2.15 2cqeA10 PRO 481 HG3 0.03 0.03 0.11 -0.04 2.03 2.16 2cqeA10 PRO 481 HD2 0.01 0.02 0.19 -0.04 3.68 3.87 2cqeA10 PRO 481 HD3 0.02 0.16 0.20 -0.04 3.65 3.99 2cqeA10 LEU 482 H 0.14 0.15 0.17 -0.55 8.37 8.28 2cqeA10 LEU 482 HA -0.00 -0.04 0.28 -0.75 4.35 3.83 2cqeA10 LEU 482 HB2 -0.08 0.03 0.06 -0.04 1.64 1.60 2cqeA10 LEU 482 HB3 -0.09 -0.05 0.00 -0.04 1.64 1.46 2cqeA10 LEU 482 HG -0.32 0.08 0.06 -0.04 1.64 1.42 2cqeA10 LEU 482 HD13 -0.49 0.01 -0.00 -0.04 0.93 0.41 2cqeA10 LEU 482 HD23 -0.05 -0.01 -0.07 -0.04 0.89 0.71 2cqeA10 THR 483 H -0.03 -0.05 0.20 -0.55 8.28 7.85 2cqeA10 THR 483 HA -0.01 0.30 0.81 -0.75 4.39 4.73 2cqeA10 THR 483 HB -0.00 -0.07 0.15 -0.04 4.32 4.36 2cqeA10 THR 483 HG23 0.00 0.15 -0.17 -0.04 1.22 1.16 2cqeA10 GLU 484 H -0.01 0.24 0.14 -0.55 8.60 8.42 2cqeA10 GLU 484 HA -0.01 0.10 0.33 -0.75 4.29 3.95 2cqeA10 GLU 484 HB2 -0.01 0.07 0.06 -0.04 2.09 2.18 2cqeA10 GLU 484 HB3 -0.01 0.05 0.15 -0.04 1.99 2.14 2cqeA10 GLU 484 HG2 -0.00 -0.17 0.09 -0.04 2.34 2.22 2cqeA10 GLU 484 HG3 -0.00 0.05 -0.12 -0.04 2.34 2.23 2cqeA10 GLU 485 H -0.01 -0.02 -0.47 -0.55 8.60 7.55 2cqeA10 GLU 485 HA -0.00 0.19 0.58 -0.75 4.29 4.30 2cqeA10 GLU 485 HB2 -0.00 -0.13 0.13 -0.04 2.09 2.05 2cqeA10 GLU 485 HB3 0.00 0.07 0.01 -0.04 1.99 2.03 2cqeA10 GLU 485 HG2 0.00 0.06 0.00 -0.04 2.34 2.36 2cqeA10 GLU 485 HG3 0.00 0.06 -0.04 -0.04 2.34 2.32 2cqeA10 THR 486 H -0.01 0.08 0.04 -0.55 8.28 7.85 2cqeA10 THR 486 HA -0.03 0.06 0.35 -0.75 4.39 4.02 2cqeA10 THR 486 HB -0.07 0.08 0.00 -0.04 4.32 4.29 2cqeA10 THR 486 HG23 -0.01 0.03 0.01 -0.04 1.22 1.21 2cqeA10 ARG 487 H -0.04 0.40 -0.14 -0.55 8.46 8.13 2cqeA10 ARG 487 HA -0.10 -0.04 0.31 -0.75 4.34 3.76 2cqeA10 ARG 487 HB2 -0.06 -0.11 -0.10 -0.04 1.90 1.59 2cqeA10 ARG 487 HB3 -0.04 0.17 -0.12 -0.04 1.80 1.78 2cqeA10 ARG 487 HG2 -0.04 -0.00 -0.13 -0.04 1.67 1.45 2cqeA10 ARG 487 HG3 -0.04 0.04 -0.34 -0.04 1.67 1.29 2cqeA10 ARG 487 HD2 -0.08 -0.07 0.03 -0.04 3.22 3.05 2cqeA10 ARG 487 HD3 -0.11 -0.04 -0.00 -0.04 3.22 3.03 2cqeA10 GLU 488 H -0.03 0.49 -0.41 -0.55 8.60 8.11 2cqeA10 GLU 488 HA -0.01 -0.02 0.39 -0.75 4.29 3.89 2cqeA10 GLU 488 HB2 -0.01 0.05 0.18 -0.04 2.09 2.28 2cqeA10 GLU 488 HB3 0.00 0.12 0.16 -0.04 1.99 2.23 2cqeA10 GLU 488 HG2 0.02 -0.02 -0.18 -0.04 2.34 2.11 2cqeA10 GLU 488 HG3 0.00 -0.03 0.06 -0.04 2.34 2.33 2cqeA10 LEU 489 H -0.02 0.43 -0.09 -0.55 8.37 8.14 2cqeA10 LEU 489 HA 0.08 0.07 0.41 -0.75 4.35 4.15 2cqeA10 LEU 489 HB2 -0.17 0.05 0.23 -0.04 1.64 1.70 2cqeA10 LEU 489 HB3 0.04 -0.05 0.02 -0.04 1.64 1.61 2cqeA10 LEU 489 HG 0.00 0.04 0.11 -0.04 1.64 1.74 2cqeA10 LEU 489 HD13 -0.00 -0.03 -0.01 -0.04 0.93 0.85 2cqeA10 LEU 489 HD23 0.13 0.04 0.01 -0.04 0.89 1.03 2cqeA10 LEU 490 H -0.13 0.30 -0.04 -0.55 8.37 7.95 2cqeA10 LEU 490 HA 0.00 -0.05 0.39 -0.75 4.35 3.94 2cqeA10 LEU 490 HB2 -0.08 0.16 0.14 -0.04 1.64 1.82 2cqeA10 LEU 490 HB3 -0.04 -0.03 0.01 -0.04 1.64 1.54 2cqeA10 LEU 490 HG -0.20 -0.00 0.03 -0.04 1.64 1.43 2cqeA10 LEU 490 HD13 -0.16 0.01 -0.02 -0.04 0.93 0.72 2cqeA10 LEU 490 HD23 -0.07 0.01 -0.07 -0.04 0.89 0.72 2cqeA10 ASP 491 H -0.02 0.40 -0.18 -0.55 8.40 8.05 2cqeA10 ASP 491 HA 0.00 -0.05 0.35 -0.75 4.63 4.17 2cqeA10 ASP 491 HB2 0.00 0.29 0.16 -0.04 2.71 3.12 2cqeA10 ASP 491 HB3 0.00 -0.06 0.06 -0.04 2.70 2.66 2cqeA10 LYS 492 H 0.04 0.63 -0.35 -0.55 8.42 8.18 2cqeA10 LYS 492 HA 0.04 0.02 0.63 -0.75 4.32 4.25 2cqeA10 LYS 492 HB2 0.05 0.02 0.15 -0.04 1.87 2.05 2cqeA10 LYS 492 HB3 0.10 0.11 0.20 -0.04 1.79 2.16 2cqeA10 LYS 492 HG2 0.07 -0.06 -0.04 -0.04 1.46 1.39 2cqeA10 LYS 492 HG3 0.05 -0.04 0.11 -0.04 1.46 1.53 2cqeA10 LYS 492 HD2 0.06 0.05 0.01 -0.04 1.69 1.76 2cqeA10 LYS 492 HD3 0.05 -0.07 -0.03 -0.04 1.68 1.60 2cqeA10 LYS 492 HE2 0.03 -0.01 0.02 -0.04 2.99 2.99 2cqeA10 LYS 492 HE3 0.03 0.03 -0.00 -0.04 2.99 3.01 2cqeA10 MET 493 H 0.11 0.53 0.16 -0.55 8.47 8.72 2cqeA10 MET 493 HA 0.10 0.01 0.54 -0.75 4.52 4.41 2cqeA10 MET 493 HB2 0.36 0.02 0.09 -0.04 2.15 2.59 2cqeA10 MET 493 HB3 0.17 -0.04 0.21 -0.04 2.03 2.33 2cqeA10 MET 493 HG2 0.10 -0.04 0.07 -0.04 2.63 2.72 2cqeA10 MET 493 HG3 0.32 -0.01 0.01 -0.04 2.56 2.84 2cqeA10 MET 493 HE3 0.11 -0.01 -0.02 -0.04 2.10 2.14 2cqeA10 LEU 494 H 0.06 0.57 0.14 -0.55 8.37 8.60 2cqeA10 LEU 494 HA 0.03 -0.02 0.34 -0.75 4.35 3.96 2cqeA10 LEU 494 HB2 0.02 0.10 0.02 -0.04 1.64 1.74 2cqeA10 LEU 494 HB3 0.02 0.01 -0.04 -0.04 1.64 1.58 2cqeA10 LEU 494 HG 0.01 0.02 -0.04 -0.04 1.64 1.59 2cqeA10 LEU 494 HD13 0.02 -0.01 0.03 -0.04 0.93 0.93 2cqeA10 LEU 494 HD23 0.03 -0.01 0.01 -0.04 0.89 0.88 2cqeA10 ALA 495 H 0.03 0.33 -0.47 -0.55 8.40 7.74 2cqeA10 ALA 495 HA 0.01 -0.02 0.46 -0.75 4.34 4.04 2cqeA10 ALA 495 HB3 0.02 0.05 0.11 -0.04 1.41 1.55 2cqeA10 ASP 496 H 0.04 0.47 -0.12 -0.55 8.40 8.24 2cqeA10 ASP 496 HA 0.02 -0.10 0.39 -0.75 4.63 4.19 2cqeA10 ASP 496 HB2 0.04 0.08 0.23 -0.04 2.71 3.03 2cqeA10 ASP 496 HB3 0.04 0.12 0.29 -0.04 2.70 3.11 2cqeA10 ASP 497 H 0.02 0.45 -0.37 -0.55 8.40 7.95 2cqeA10 ASP 497 HA 0.00 0.03 0.45 -0.75 4.63 4.36 2cqeA10 ASP 497 HB2 0.01 -0.07 0.06 -0.04 2.71 2.67 2cqeA10 ASP 497 HB3 0.01 0.14 0.18 -0.04 2.70 2.99 2cqeA10 ALA 498 H 0.01 0.33 0.08 -0.55 8.40 8.28 2cqeA10 ALA 498 HA 0.00 -0.00 0.35 -0.75 4.34 3.94 2cqeA10 ALA 498 HB3 0.01 -0.02 0.13 -0.04 1.41 1.48 2cqeA10 GLU 499 H 0.01 0.47 -0.00 -0.55 8.60 8.53 2cqeA10 GLU 499 HA 0.01 0.01 0.34 -0.75 4.29 3.89 2cqeA10 GLU 499 HB2 0.01 0.23 0.02 -0.04 2.09 2.31 2cqeA10 GLU 499 HB3 0.01 -0.17 -0.15 -0.04 1.99 1.64 2cqeA10 GLU 499 HG2 0.01 0.00 -0.02 -0.04 2.34 2.29 2cqeA10 GLU 499 HG3 0.01 -0.02 0.03 -0.04 2.34 2.31 2cqeA10 ALA 500 H 0.01 0.33 -0.29 -0.55 8.40 7.90 2cqeA10 ALA 500 HA 0.00 0.03 0.41 -0.75 4.34 4.02 2cqeA10 ALA 500 HB3 -0.00 0.02 0.08 -0.04 1.41 1.46 2cqeA10 GLY 501 H 0.01 -0.06 -0.50 -0.55 8.43 7.33 2cqeA10 GLY 501 HA2 0.01 -0.00 0.32 -0.51 4.01 3.82 2cqeA10 GLY 501 HA3 0.00 0.15 0.42 -0.51 4.01 4.08 2cqeA10 ALA 502 H 0.01 0.15 -0.04 -0.55 8.40 7.97 2cqeA10 ALA 502 HA 0.01 0.23 0.90 -0.75 4.34 4.72 2cqeA10 ALA 502 HB3 0.01 0.02 0.07 -0.04 1.41 1.46 2cqeA10 GLU 503 H 0.01 0.28 -0.20 -0.55 8.60 8.15 2cqeA10 GLU 503 HA 0.02 0.20 0.88 -0.75 4.29 4.63 2cqeA10 GLU 503 HB2 0.01 0.03 0.12 -0.04 2.09 2.21 2cqeA10 GLU 503 HB3 0.02 0.00 0.04 -0.04 1.99 2.00 2cqeA10 GLU 503 HG2 0.02 0.05 -0.12 -0.04 2.34 2.26 2cqeA10 GLU 503 HG3 0.01 -0.14 -0.42 -0.04 2.34 1.75 2cqeA10 ASP 504 H 0.01 0.24 -0.15 -0.55 8.40 7.95 2cqeA10 ASP 504 HA 0.01 0.16 0.81 -0.75 4.63 4.86 2cqeA10 ASP 504 HB2 0.01 0.05 -0.02 -0.04 2.71 2.71 2cqeA10 ASP 504 HB3 0.01 0.02 -0.02 -0.04 2.70 2.67 2cqeA10 GLU 505 H 0.01 0.23 0.02 -0.55 8.60 8.32 2cqeA10 GLU 505 HA 0.01 -0.02 0.30 -0.75 4.29 3.83 2cqeA10 GLU 505 HB2 0.01 0.03 0.09 -0.04 2.09 2.18 2cqeA10 GLU 505 HB3 0.01 -0.01 0.05 -0.04 1.99 1.99 2cqeA10 GLU 505 HG2 0.01 -0.01 -0.01 -0.04 2.34 2.29 2cqeA10 GLU 505 HG3 0.01 -0.01 -0.04 -0.04 2.34 2.26 2cqeA10 LYS 506 H 0.01 0.09 0.17 -0.55 8.42 8.13 2cqeA10 LYS 506 HA 0.00 0.07 0.57 -0.75 4.32 4.21 2cqeA10 LYS 506 HB2 0.01 0.05 0.12 -0.04 1.87 2.00 2cqeA10 LYS 506 HB3 0.00 -0.04 0.13 -0.04 1.79 1.85 2cqeA10 LYS 506 HG2 0.00 -0.03 -0.05 -0.04 1.46 1.34 2cqeA10 LYS 506 HG3 0.00 0.10 -0.30 -0.04 1.46 1.22 2cqeA10 LYS 506 HD2 0.00 0.00 -0.01 -0.04 1.69 1.64 2cqeA10 LYS 506 HD3 0.00 0.01 0.03 -0.04 1.68 1.69 2cqeA10 LYS 506 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.92 2cqeA10 LYS 506 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.93 2cqeA10 GLU 507 H 0.00 0.17 0.16 -0.55 8.60 8.39 2cqeA10 GLU 507 HA 0.00 0.00 0.32 -0.75 4.29 3.86 2cqeA10 GLU 507 HB2 0.00 0.04 0.12 -0.04 2.09 2.21 2cqeA10 GLU 507 HB3 0.00 -0.02 0.15 -0.04 1.99 2.08 2cqeA10 GLU 507 HG2 0.00 0.02 -0.38 -0.04 2.34 1.94 2cqeA10 GLU 507 HG3 0.00 0.01 -0.05 -0.04 2.34 2.26 2cqeA10 VAL 508 H 0.00 0.12 0.20 -0.55 8.24 8.01 2cqeA10 VAL 508 HA 0.00 0.08 0.59 -0.75 4.13 4.05 2cqeA10 VAL 508 HB 0.00 -0.05 0.24 -0.04 2.12 2.27 2cqeA10 VAL 508 HG13 0.00 -0.01 -0.06 -0.04 0.97 0.87 2cqeA10 VAL 508 HG23 0.00 0.07 0.07 -0.04 0.95 1.05 2cqeA10 GLU 509 H 0.00 0.27 0.20 -0.55 8.60 8.52 2cqeA10 GLU 509 HA 0.00 0.16 0.80 -0.75 4.29 4.50 2cqeA10 GLU 509 HB2 0.00 0.01 -0.04 -0.04 2.09 2.03 2cqeA10 GLU 509 HB3 0.00 0.02 -0.04 -0.04 1.99 1.93 2cqeA10 GLU 509 HG2 0.00 0.10 0.13 -0.04 2.34 2.54 2cqeA10 GLU 509 HG3 0.00 0.00 0.09 -0.04 2.34 2.39 2cqeA10 GLU 510 H 0.00 0.17 0.19 -0.55 8.60 8.41 2cqeA10 GLU 510 HA 0.00 0.16 0.95 -0.75 4.29 4.65 2cqeA10 GLU 510 HB2 0.00 -0.01 0.13 -0.04 2.09 2.17 2cqeA10 GLU 510 HB3 0.00 0.03 0.04 -0.04 1.99 2.02 2cqeA10 GLU 510 HG2 0.00 -0.02 0.04 -0.04 2.34 2.32 2cqeA10 GLU 510 HG3 0.00 0.03 -0.17 -0.04 2.34 2.16 2cqeA10 LEU 511 H 0.00 0.09 0.14 -0.55 8.37 8.05 2cqeA10 LEU 511 HA 0.00 0.10 0.32 -0.75 4.35 4.02 2cqeA10 LEU 511 HB2 -0.00 -0.00 0.06 -0.04 1.64 1.66 2cqeA10 LEU 511 HB3 -0.00 -0.10 0.15 -0.04 1.64 1.65 2cqeA10 LEU 511 HG -0.00 0.03 0.05 -0.04 1.64 1.68 2cqeA10 LEU 511 HD13 -0.00 0.01 0.07 -0.04 0.93 0.97 2cqeA10 LEU 511 HD23 -0.00 0.01 0.02 -0.04 0.89 0.88 2cqeA10 LYS 512 H 0.00 0.11 0.08 -0.55 8.42 8.06 2cqeA10 LYS 512 HA 0.00 0.18 0.47 -0.75 4.32 4.22 2cqeA10 LYS 512 HB2 0.00 -0.05 0.15 -0.04 1.87 1.93 2cqeA10 LYS 512 HB3 0.00 0.03 0.18 -0.04 1.79 1.97 2cqeA10 LYS 512 HG2 0.00 0.06 0.03 -0.04 1.46 1.51 2cqeA10 LYS 512 HG3 0.00 -0.03 0.03 -0.04 1.46 1.42 2cqeA10 LYS 512 HD2 0.00 -0.02 0.03 -0.04 1.69 1.67 2cqeA10 LYS 512 HD3 0.00 0.02 0.02 -0.04 1.68 1.67 2cqeA10 LYS 512 HE2 0.00 -0.01 0.01 -0.04 2.99 2.94 2cqeA10 LYS 512 HE3 0.00 -0.01 0.01 -0.04 2.99 2.95 2cqeA10 LYS 513 H 0.00 0.63 -0.65 -0.55 8.42 7.84 2cqeA10 LYS 513 HA -0.00 -0.04 0.28 -0.75 4.32 3.81 2cqeA10 LYS 513 HB2 0.00 0.00 -0.05 -0.04 1.87 1.78 2cqeA10 LYS 513 HB3 0.00 -0.05 0.02 -0.04 1.79 1.71 2cqeA10 LYS 513 HG2 0.00 0.21 0.04 -0.04 1.46 1.67 2cqeA10 LYS 513 HG3 0.00 -0.01 0.04 -0.04 1.46 1.45 2cqeA10 LYS 513 HD2 0.00 -0.01 -0.04 -0.04 1.69 1.59 2cqeA10 LYS 513 HD3 0.00 -0.03 -0.01 -0.04 1.68 1.60 2cqeA10 LYS 513 HE2 0.00 -0.02 -0.00 -0.04 2.99 2.93 2cqeA10 LYS 513 HE3 0.00 0.03 0.01 -0.04 2.99 2.99 2cqeA10 SER 514 H -0.00 0.20 0.24 -0.55 8.46 8.35 2cqeA10 SER 514 HA 0.00 0.05 0.47 -0.75 4.49 4.26 2cqeA10 SER 514 HB2 0.00 0.01 -0.10 -0.04 3.95 3.82 2cqeA10 SER 514 HB3 0.00 -0.06 0.02 -0.04 3.93 3.85 2cqeA10 GLY 515 H 0.00 0.17 0.11 -0.55 8.43 8.16 2cqeA10 GLY 515 HA2 -0.00 0.23 1.02 -0.51 4.01 4.74 2cqeA10 GLY 515 HA3 -0.00 -0.00 0.33 -0.51 4.01 3.82 2cqeA10 PRO 516 HA -0.00 0.04 0.45 -0.51 4.44 4.41 2cqeA10 PRO 516 HB2 -0.00 0.06 -0.03 -0.04 2.28 2.27 2cqeA10 PRO 516 HB3 -0.00 0.01 0.08 -0.04 2.02 2.08 2cqeA10 PRO 516 HG2 -0.00 0.01 0.06 -0.04 2.03 2.06 2cqeA10 PRO 516 HG3 -0.00 0.03 0.06 -0.04 2.03 2.09 2cqeA10 PRO 516 HD2 -0.00 0.08 0.27 -0.04 3.68 3.99 2cqeA10 PRO 516 HD3 -0.00 0.21 0.12 -0.04 3.65 3.94 2cqeA10 SER 517 H -0.00 0.14 0.21 -0.55 8.46 8.26 2cqeA10 SER 517 HA -0.00 0.19 0.93 -0.75 4.49 4.86 2cqeA10 SER 517 HB2 0.00 0.03 -0.02 -0.04 3.95 3.92 2cqeA10 SER 517 HB3 0.00 0.00 0.00 -0.04 3.93 3.90 2cqeA10 SER 518 H -0.00 0.14 0.16 -0.55 8.46 8.21 2cqeA10 SER 518 HA -0.00 0.19 0.89 -0.75 4.49 4.81 2cqeA10 SER 518 HB2 -0.00 0.01 0.05 -0.04 3.95 3.97 2cqeA10 SER 518 HB3 -0.00 0.01 0.09 -0.04 3.93 3.99 2cqeA10 GLY 519 H -0.00 0.11 0.06 -0.55 8.43 8.06 2cqeA10 GLY 519 HA2 -0.00 0.25 0.69 -0.51 4.01 4.44 2cqeA10 GLY 519 HA3 -0.00 0.07 0.15 -0.51 4.01 3.72