============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. HIS 7 0.900 10.309 7.719 29.857 -99.200 -91.000 TRP 12 1.040 18.509 12.682 38.177 -99.200 -91.000 TRP6 12 1.020 20.477 11.401 38.538 -99.200 -91.000 PHE 13 1.000 26.615 13.175 36.884 -99.200 -91.000 HIS 14 0.900 23.212 20.222 37.766 -99.200 -91.000 PHE 36 1.000 16.822 15.093 42.782 -99.200 -91.000 PHE 48 1.000 29.905 10.013 41.222 -99.200 -91.000 HIS 54 0.900 13.587 19.448 55.191 -99.200 -91.000 HIS 60 0.900 26.056 20.914 49.568 -99.200 -91.000 TYR 61 0.840 22.140 14.955 52.720 -99.200 -91.000 TYR 73 0.840 28.564 -1.220 48.428 -99.200 -91.000 PHE 74 1.000 28.850 4.106 42.318 -99.200 -91.000 PHE 83 1.000 20.429 3.026 46.726 -99.200 -91.000 PHE 92 1.000 15.333 3.101 48.855 -99.200 -91.000 HIS 93 0.900 17.787 7.612 48.986 -99.200 -91.000 HIS 106 0.900 9.602 19.776 43.572 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qmsA1 SER 420 HA 0.00 -0.02 0.19 -0.75 4.49 3.91 2qmsA1 SER 420 HB2 0.00 0.01 0.02 -0.04 3.95 3.95 2qmsA1 SER 420 HB3 0.00 0.01 -0.05 -0.04 3.93 3.86 2qmsA1 LEU 421 H 0.01 0.27 0.11 -0.55 8.37 8.21 2qmsA1 LEU 421 HA 0.01 0.09 0.46 -0.75 4.35 4.16 2qmsA1 LEU 421 HB2 0.01 0.07 0.13 -0.04 1.64 1.81 2qmsA1 LEU 421 HB3 0.01 -0.01 0.15 -0.04 1.64 1.75 2qmsA1 LEU 421 HG 0.02 -0.04 -0.20 -0.04 1.64 1.37 2qmsA1 LEU 421 HD13 0.01 0.01 0.03 -0.04 0.93 0.93 2qmsA1 LEU 421 HD23 0.01 0.01 0.01 -0.04 0.89 0.88 2qmsA1 SER 422 H 0.02 0.17 -0.11 -0.55 8.46 7.99 2qmsA1 SER 422 HA 0.04 0.08 0.32 -0.75 4.49 4.18 2qmsA1 SER 422 HB2 0.04 0.03 0.02 -0.04 3.95 3.99 2qmsA1 SER 422 HB3 0.03 0.02 0.05 -0.04 3.93 3.99 2qmsA1 ALA 423 H 0.01 0.07 -0.32 -0.55 8.40 7.62 2qmsA1 ALA 423 HA -0.02 0.07 0.58 -0.75 4.34 4.21 2qmsA1 ALA 423 HB3 -0.01 0.04 0.06 -0.04 1.41 1.47 2qmsA1 ALA 424 H 0.02 0.38 -0.20 -0.55 8.40 8.06 2qmsA1 ALA 424 HA 0.03 0.06 0.49 -0.75 4.34 4.17 2qmsA1 ALA 424 HB3 0.02 0.01 0.10 -0.04 1.41 1.49 2qmsA1 ILE 425 H 0.05 0.48 -0.07 -0.55 8.25 8.16 2qmsA1 ILE 425 HA 0.02 0.18 0.38 -0.75 4.18 4.00 2qmsA1 ILE 425 HB 0.00 -0.10 0.11 -0.04 1.89 1.86 2qmsA1 ILE 425 HG12 0.04 0.24 -0.01 -0.04 1.49 1.71 2qmsA1 ILE 425 HG13 0.04 -0.10 -0.17 -0.04 1.21 0.94 2qmsA1 ILE 425 HG23 0.00 0.02 -0.03 -0.04 0.93 0.89 2qmsA1 ILE 425 HD13 0.02 -0.03 -0.07 -0.04 0.88 0.76 2qmsA1 HIS 426 H 0.15 0.23 -0.67 -0.55 8.41 7.58 2qmsA1 HIS 426 HA 0.03 -0.11 0.57 -0.75 4.63 4.37 2qmsA1 HIS 426 HB2 0.02 0.19 0.15 -0.04 3.26 3.59 2qmsA1 HIS 426 HB3 0.01 0.15 0.05 -0.04 3.20 3.37 2qmsA1 HIS 426 HD2 0.04 -0.06 0.06 -0.04 6.97 6.96 2qmsA1 HIS 426 HE1 0.02 -0.02 -0.03 -0.04 7.75 7.68 2qmsA1 ARG 427 H -0.11 0.05 0.22 -0.55 8.46 8.07 2qmsA1 ARG 427 HA -0.13 -0.07 0.33 -0.75 4.34 3.72 2qmsA1 ARG 427 HB2 -0.15 0.27 0.26 -0.04 1.90 2.25 2qmsA1 ARG 427 HB3 -0.13 -0.06 0.19 -0.04 1.80 1.76 2qmsA1 ARG 427 HG2 -0.35 -0.06 -0.04 -0.04 1.67 1.19 2qmsA1 ARG 427 HG3 -1.03 -0.06 -0.44 -0.04 1.67 0.11 2qmsA1 ARG 427 HD2 -0.11 0.10 -0.03 -0.04 3.22 3.14 2qmsA1 ARG 427 HD3 -0.10 -0.05 -0.01 -0.04 3.22 3.01 2qmsA1 THR 428 H -0.04 0.39 -0.05 -0.55 8.28 8.04 2qmsA1 THR 428 HA -0.09 0.26 0.85 -0.75 4.39 4.66 2qmsA1 THR 428 HB -0.08 -0.02 0.06 -0.04 4.32 4.25 2qmsA1 THR 428 HG23 -0.03 0.02 -0.14 -0.04 1.22 1.04 2qmsA1 GLN 429 H -0.06 0.03 -0.02 -0.55 8.47 7.87 2qmsA1 GLN 429 HA -0.25 -0.04 0.34 -0.75 4.36 3.65 2qmsA1 GLN 429 HB2 -0.53 0.18 -0.02 -0.04 2.15 1.74 2qmsA1 GLN 429 HB3 -1.08 -0.09 0.09 -0.04 2.02 0.90 2qmsA1 GLN 429 HG2 -0.08 0.17 -0.44 -0.04 2.40 2.01 2qmsA1 GLN 429 HG3 0.03 -0.04 -0.09 -0.04 2.39 2.26 2qmsA1 GLN 429 HE21 0.10 0.03 0.02 -0.04 6.97 7.08 2qmsA1 GLN 429 HE22 0.02 0.11 -0.04 -0.04 7.69 7.73 2qmsA1 LEU 430 H -0.16 0.09 -0.05 -0.55 8.37 7.70 2qmsA1 LEU 430 HA -0.22 0.24 0.42 -0.75 4.35 4.03 2qmsA1 LEU 430 HB2 -0.03 -0.00 0.01 -0.04 1.64 1.57 2qmsA1 LEU 430 HB3 -0.08 -0.10 0.15 -0.04 1.64 1.58 2qmsA1 LEU 430 HG -0.07 -0.11 -0.07 -0.04 1.64 1.35 2qmsA1 LEU 430 HD13 -0.02 0.02 -0.04 -0.04 0.93 0.85 2qmsA1 LEU 430 HD23 -0.11 0.05 -0.13 -0.04 0.89 0.66 2qmsA1 TRP 431 H -0.72 -0.00 -0.58 -0.55 7.97 6.11 2qmsA1 TRP 431 HA -0.02 0.29 0.54 -0.75 4.62 4.68 2qmsA1 TRP 431 HB2 -0.09 -0.04 0.03 -0.04 3.23 3.09 2qmsA1 TRP 431 HB3 -0.33 -0.04 -0.00 -0.04 3.23 2.81 2qmsA1 TRP 431 HD1 0.11 -0.01 -0.06 -0.04 7.22 7.22 2qmsA1 TRP 431 HE1 0.08 -0.00 -0.02 -0.04 10.20 10.21 2qmsA1 TRP 431 HE3 0.25 -0.05 -0.45 -0.04 7.59 7.31 2qmsA1 TRP 431 HZ2 -0.00 -0.05 -0.05 -0.04 7.44 7.30 2qmsA1 TRP 431 HZ3 0.09 -0.03 -0.10 -0.04 7.13 7.04 2qmsA1 TRP 431 HH2 -0.11 -0.19 -0.22 -0.04 7.19 6.63 2qmsA1 PHE 432 H -0.39 0.33 -0.12 -0.55 8.34 7.60 2qmsA1 PHE 432 HA 0.30 0.21 0.91 -0.75 4.62 5.28 2qmsA1 PHE 432 HB2 -0.58 -0.10 0.07 -0.04 3.15 2.50 2qmsA1 PHE 432 HB3 -0.43 0.13 0.17 -0.04 3.06 2.88 2qmsA1 PHE 432 HD2 0.08 0.05 -0.08 -0.04 7.28 7.29 2qmsA1 PHE 432 HE2 0.20 0.05 -0.13 -0.04 7.38 7.46 2qmsA1 PHE 432 HZ 0.25 0.04 -0.03 -0.04 7.32 7.53 2qmsA1 HIS 433 H -0.33 0.58 0.42 -0.55 8.41 8.54 2qmsA1 HIS 433 HA -0.25 0.24 0.90 -0.75 4.63 4.77 2qmsA1 HIS 433 HB2 -0.14 0.03 0.04 -0.04 3.26 3.15 2qmsA1 HIS 433 HB3 -0.13 -0.04 0.03 -0.04 3.20 3.01 2qmsA1 HIS 433 HD2 -0.02 -0.02 -0.66 -0.04 6.97 6.22 2qmsA1 HIS 433 HE1 -0.03 0.03 -0.30 -0.04 7.75 7.40 2qmsA1 GLY 434 H -2.00 -0.00 -0.01 -0.55 8.43 5.87 2qmsA1 GLY 434 HA2 -0.34 0.00 0.30 -0.51 4.01 3.46 2qmsA1 GLY 434 HA3 -0.19 0.11 0.46 -0.51 4.01 3.87 2qmsA1 ARG 435 H -0.03 0.16 0.16 -0.55 8.46 8.20 2qmsA1 ARG 435 HA -0.02 0.13 0.50 -0.75 4.34 4.19 2qmsA1 ARG 435 HB2 -0.01 -0.02 0.04 -0.04 1.90 1.88 2qmsA1 ARG 435 HB3 -0.01 -0.01 0.14 -0.04 1.80 1.88 2qmsA1 ARG 435 HG2 -0.02 -0.07 -0.26 -0.04 1.67 1.28 2qmsA1 ARG 435 HG3 -0.02 0.12 -0.41 -0.04 1.67 1.32 2qmsA1 ARG 435 HD2 -0.01 -0.05 -0.04 -0.04 3.22 3.08 2qmsA1 ARG 435 HD3 -0.02 -0.03 -0.06 -0.04 3.22 3.07 2qmsA1 ILE 436 H -0.01 0.41 0.29 -0.55 8.25 8.39 2qmsA1 ILE 436 HA -0.01 0.11 0.55 -0.75 4.18 4.08 2qmsA1 ILE 436 HB 0.00 -0.13 0.07 -0.04 1.89 1.79 2qmsA1 ILE 436 HG12 -0.01 0.06 -0.07 -0.04 1.49 1.42 2qmsA1 ILE 436 HG13 -0.01 0.01 -0.30 -0.04 1.21 0.87 2qmsA1 ILE 436 HG23 0.02 0.04 -0.21 -0.04 0.93 0.73 2qmsA1 ILE 436 HD13 -0.01 -0.00 -0.20 -0.04 0.88 0.63 2qmsA1 SER 437 H -0.01 0.13 0.12 -0.55 8.46 8.15 2qmsA1 SER 437 HA -0.03 0.11 0.46 -0.75 4.49 4.28 2qmsA1 SER 437 HB2 -0.03 -0.01 0.15 -0.04 3.95 4.02 2qmsA1 SER 437 HB3 -0.02 0.14 0.12 -0.04 3.93 4.14 2qmsA1 ARG 438 H -0.07 0.16 0.18 -0.55 8.46 8.18 2qmsA1 ARG 438 HA -0.13 0.13 0.49 -0.75 4.34 4.08 2qmsA1 ARG 438 HB2 -0.16 0.00 0.17 -0.04 1.90 1.87 2qmsA1 ARG 438 HB3 -0.11 0.00 0.12 -0.04 1.80 1.76 2qmsA1 ARG 438 HG2 -0.27 0.00 -0.10 -0.04 1.67 1.26 2qmsA1 ARG 438 HG3 -0.88 0.00 0.01 -0.04 1.67 0.77 2qmsA1 ARG 438 HD2 -0.17 -0.01 0.02 -0.04 3.22 3.02 2qmsA1 ARG 438 HD3 -0.25 0.00 -0.01 -0.04 3.22 2.92 2qmsA1 GLU 439 H -0.03 0.11 -0.11 -0.55 8.60 8.02 2qmsA1 GLU 439 HA 0.01 0.11 0.37 -0.75 4.29 4.02 2qmsA1 GLU 439 HB2 -0.01 0.06 0.06 -0.04 2.09 2.16 2qmsA1 GLU 439 HB3 -0.01 -0.05 0.06 -0.04 1.99 1.95 2qmsA1 GLU 439 HG2 0.00 0.02 -0.31 -0.04 2.34 2.01 2qmsA1 GLU 439 HG3 0.00 0.03 -0.03 -0.04 2.34 2.30 2qmsA1 GLU 440 H -0.00 0.05 -0.33 -0.55 8.60 7.77 2qmsA1 GLU 440 HA 0.01 0.09 0.43 -0.75 4.29 4.07 2qmsA1 GLU 440 HB2 0.00 -0.03 0.08 -0.04 2.09 2.11 2qmsA1 GLU 440 HB3 0.00 0.04 0.09 -0.04 1.99 2.08 2qmsA1 GLU 440 HG2 0.01 0.03 -0.01 -0.04 2.34 2.33 2qmsA1 GLU 440 HG3 0.02 0.04 -0.20 -0.04 2.34 2.17 2qmsA1 SER 441 H 0.01 0.48 -0.28 -0.55 8.46 8.12 2qmsA1 SER 441 HA -0.03 0.06 0.29 -0.75 4.49 4.06 2qmsA1 SER 441 HB2 0.04 -0.03 -0.05 -0.04 3.95 3.87 2qmsA1 SER 441 HB3 0.03 0.05 -0.01 -0.04 3.93 3.96 2qmsA1 GLN 442 H 0.07 0.42 -0.17 -0.55 8.47 8.24 2qmsA1 GLN 442 HA 0.05 0.00 0.36 -0.75 4.36 4.01 2qmsA1 GLN 442 HB2 0.05 0.04 0.10 -0.04 2.15 2.30 2qmsA1 GLN 442 HB3 0.05 -0.00 0.00 -0.04 2.02 2.02 2qmsA1 GLN 442 HG2 0.10 -0.04 -0.03 -0.04 2.40 2.38 2qmsA1 GLN 442 HG3 0.22 0.04 -0.04 -0.04 2.39 2.57 2qmsA1 GLN 442 HE21 0.06 -0.00 -0.04 -0.04 6.97 6.94 2qmsA1 GLN 442 HE22 0.05 0.02 -0.03 -0.04 7.69 7.69 2qmsA1 ARG 443 H 0.02 0.57 -0.23 -0.55 8.46 8.27 2qmsA1 ARG 443 HA 0.01 0.00 0.41 -0.75 4.34 4.01 2qmsA1 ARG 443 HB2 0.01 -0.01 0.09 -0.04 1.90 1.95 2qmsA1 ARG 443 HB3 0.01 0.08 0.16 -0.04 1.80 2.01 2qmsA1 ARG 443 HG2 0.01 0.02 -0.24 -0.04 1.67 1.41 2qmsA1 ARG 443 HG3 0.01 -0.03 0.01 -0.04 1.67 1.62 2qmsA1 ARG 443 HD2 0.01 -0.00 -0.04 -0.04 3.22 3.14 2qmsA1 ARG 443 HD3 0.01 -0.04 -0.03 -0.04 3.22 3.12 2qmsA1 LEU 444 H 0.01 0.64 -0.15 -0.55 8.37 8.32 2qmsA1 LEU 444 HA 0.02 0.02 0.36 -0.75 4.35 4.01 2qmsA1 LEU 444 HB2 -0.01 0.07 0.07 -0.04 1.64 1.73 2qmsA1 LEU 444 HB3 0.04 0.01 -0.09 -0.04 1.64 1.56 2qmsA1 LEU 444 HG 0.03 0.01 0.00 -0.04 1.64 1.64 2qmsA1 LEU 444 HD13 0.11 -0.01 -0.13 -0.04 0.93 0.86 2qmsA1 LEU 444 HD23 0.05 0.00 -0.06 -0.04 0.89 0.84 2qmsA1 ILE 445 H 0.00 0.59 -0.16 -0.55 8.25 8.13 2qmsA1 ILE 445 HA 0.00 0.03 0.32 -0.75 4.18 3.78 2qmsA1 ILE 445 HB 0.01 0.06 0.05 -0.04 1.89 1.97 2qmsA1 ILE 445 HG12 0.00 -0.04 -0.21 -0.04 1.49 1.20 2qmsA1 ILE 445 HG13 -0.03 0.04 -0.12 -0.04 1.21 1.06 2qmsA1 ILE 445 HG23 0.02 -0.02 -0.23 -0.04 0.93 0.66 2qmsA1 ILE 445 HD13 0.01 -0.01 -0.30 -0.04 0.88 0.53 2qmsA1 GLY 446 H 0.01 0.62 -0.15 -0.55 8.43 8.36 2qmsA1 GLY 446 HA2 0.01 -0.05 0.36 -0.51 4.01 3.81 2qmsA1 GLY 446 HA3 0.01 0.11 0.28 -0.51 4.01 3.89 2qmsA1 GLN 447 H 0.01 0.59 -0.21 -0.55 8.47 8.32 2qmsA1 GLN 447 HA 0.00 -0.02 0.33 -0.75 4.36 3.92 2qmsA1 GLN 447 HB2 0.01 0.06 0.12 -0.04 2.15 2.30 2qmsA1 GLN 447 HB3 0.01 0.13 0.08 -0.04 2.02 2.20 2qmsA1 GLN 447 HG2 0.01 -0.00 -0.04 -0.04 2.40 2.32 2qmsA1 GLN 447 HG3 0.00 -0.05 0.08 -0.04 2.39 2.38 2qmsA1 GLN 447 HE21 0.01 -0.04 -0.05 -0.04 6.97 6.85 2qmsA1 GLN 447 HE22 0.01 0.06 -0.06 -0.04 7.69 7.67 2qmsA1 GLN 448 H 0.01 0.36 -0.57 -0.55 8.47 7.73 2qmsA1 GLN 448 HA -0.00 0.12 0.75 -0.75 4.36 4.47 2qmsA1 GLN 448 HB2 0.01 0.08 0.09 -0.04 2.15 2.28 2qmsA1 GLN 448 HB3 0.00 -0.08 0.15 -0.04 2.02 2.04 2qmsA1 GLN 448 HG2 0.01 -0.00 -0.07 -0.04 2.40 2.29 2qmsA1 GLN 448 HG3 0.02 0.12 -0.08 -0.04 2.39 2.41 2qmsA1 GLN 448 HE21 0.03 -0.20 0.06 -0.04 6.97 6.82 2qmsA1 GLN 448 HE22 0.03 0.07 -0.07 -0.04 7.69 7.69 2qmsA1 GLY 449 H -0.00 0.39 -0.18 -0.55 8.43 8.10 2qmsA1 GLY 449 HA2 -0.01 0.05 0.19 -0.51 4.01 3.74 2qmsA1 GLY 449 HA3 -0.02 0.13 0.52 -0.51 4.01 4.13 2qmsA1 LEU 450 H 0.00 0.36 -0.01 -0.55 8.37 8.18 2qmsA1 LEU 450 HA 0.02 -0.01 0.14 -0.75 4.35 3.75 2qmsA1 LEU 450 HB2 0.00 0.12 -0.25 -0.04 1.64 1.47 2qmsA1 LEU 450 HB3 0.00 -0.10 0.14 -0.04 1.64 1.65 2qmsA1 LEU 450 HG 0.01 -0.02 -0.08 -0.04 1.64 1.51 2qmsA1 LEU 450 HD13 0.00 0.01 -0.04 -0.04 0.93 0.86 2qmsA1 LEU 450 HD23 0.01 -0.02 -0.19 -0.04 0.89 0.65 2qmsA1 VAL 451 H -0.00 0.08 -0.41 -0.55 8.24 7.35 2qmsA1 VAL 451 HA 0.01 0.08 0.51 -0.75 4.13 3.97 2qmsA1 VAL 451 HB -0.01 -0.05 -0.12 -0.04 2.12 1.90 2qmsA1 VAL 451 HG13 -0.10 0.03 0.01 -0.04 0.97 0.87 2qmsA1 VAL 451 HG23 -0.10 0.02 -0.05 -0.04 0.95 0.77 2qmsA1 ASP 452 H 0.07 0.12 0.15 -0.55 8.40 8.19 2qmsA1 ASP 452 HA 0.11 0.06 0.48 -0.75 4.63 4.52 2qmsA1 ASP 452 HB2 0.09 0.01 0.19 -0.04 2.71 2.96 2qmsA1 ASP 452 HB3 0.15 0.08 0.06 -0.04 2.70 2.95 2qmsA1 GLY 453 H 0.15 0.69 0.37 -0.55 8.43 9.09 2qmsA1 GLY 453 HA2 0.07 0.11 0.36 -0.51 4.01 4.04 2qmsA1 GLY 453 HA3 0.07 0.07 0.55 -0.51 4.01 4.20 2qmsA1 LEU 454 H 0.18 0.43 -0.29 -0.55 8.37 8.14 2qmsA1 LEU 454 HA 0.23 0.24 0.73 -0.75 4.35 4.80 2qmsA1 LEU 454 HB2 0.11 -0.01 -0.01 -0.04 1.64 1.68 2qmsA1 LEU 454 HB3 0.09 -0.07 0.07 -0.04 1.64 1.69 2qmsA1 LEU 454 HG 0.03 -0.03 -0.17 -0.04 1.64 1.43 2qmsA1 LEU 454 HD13 0.04 0.03 -0.22 -0.04 0.93 0.74 2qmsA1 LEU 454 HD23 0.01 -0.03 -0.12 -0.04 0.89 0.71 2qmsA1 PHE 455 H -0.02 0.55 0.38 -0.55 8.34 8.69 2qmsA1 PHE 455 HA 0.02 0.30 1.11 -0.75 4.62 5.30 2qmsA1 PHE 455 HB2 -0.03 0.03 0.01 -0.04 3.15 3.13 2qmsA1 PHE 455 HB3 -0.02 -0.01 -0.37 -0.04 3.06 2.62 2qmsA1 PHE 455 HD2 -0.03 0.09 -0.22 -0.04 7.28 7.07 2qmsA1 PHE 455 HE2 -0.30 -0.03 -0.34 -0.04 7.38 6.67 2qmsA1 PHE 455 HZ -0.29 -0.04 -0.17 -0.04 7.32 6.77 2qmsA1 LEU 456 H 0.15 0.73 0.44 -0.55 8.37 9.14 2qmsA1 LEU 456 HA 0.02 0.08 0.55 -0.75 4.35 4.24 2qmsA1 LEU 456 HB2 -0.25 0.18 0.18 -0.04 1.64 1.70 2qmsA1 LEU 456 HB3 -0.22 0.08 0.07 -0.04 1.64 1.53 2qmsA1 LEU 456 HG -0.07 -0.05 -0.04 -0.04 1.64 1.44 2qmsA1 LEU 456 HD13 -0.11 -0.02 -0.37 -0.04 0.93 0.39 2qmsA1 LEU 456 HD23 -0.51 -0.01 -0.11 -0.04 0.89 0.23 2qmsA1 VAL 457 H 0.44 0.73 0.35 -0.55 8.24 9.21 2qmsA1 VAL 457 HA 0.26 0.29 1.08 -0.75 4.13 5.01 2qmsA1 VAL 457 HB 0.86 -0.06 0.09 -0.04 2.12 2.96 2qmsA1 VAL 457 HG13 0.35 -0.01 -0.06 -0.04 0.97 1.20 2qmsA1 VAL 457 HG23 0.10 -0.01 -0.13 -0.04 0.95 0.87 2qmsA1 ARG 458 H 0.22 0.66 0.37 -0.55 8.46 9.16 2qmsA1 ARG 458 HA -0.05 0.06 0.83 -0.75 4.34 4.42 2qmsA1 ARG 458 HB2 0.01 0.15 0.21 -0.04 1.90 2.23 2qmsA1 ARG 458 HB3 -0.01 -0.01 -0.01 -0.04 1.80 1.74 2qmsA1 ARG 458 HG2 0.11 0.02 -0.06 -0.04 1.67 1.69 2qmsA1 ARG 458 HG3 0.09 -0.08 -0.25 -0.04 1.67 1.38 2qmsA1 ARG 458 HD2 0.01 0.21 -0.14 -0.04 3.22 3.26 2qmsA1 ARG 458 HD3 0.02 -0.03 -0.15 -0.04 3.22 3.02 2qmsA1 GLU 459 H 0.03 0.48 -0.21 -0.55 8.60 8.35 2qmsA1 GLU 459 HA -0.00 0.16 1.00 -0.75 4.29 4.69 2qmsA1 GLU 459 HB2 0.00 -0.13 -0.16 -0.04 2.09 1.76 2qmsA1 GLU 459 HB3 -0.11 0.22 0.00 -0.04 1.99 2.06 2qmsA1 GLU 459 HG2 -0.30 0.13 -0.01 -0.04 2.34 2.12 2qmsA1 GLU 459 HG3 0.44 -0.15 -0.14 -0.04 2.34 2.44 2qmsA1 SER 460 H -0.09 0.47 -0.02 -0.55 8.46 8.28 2qmsA1 SER 460 HA -0.01 -0.01 0.48 -0.75 4.49 4.19 2qmsA1 SER 460 HB2 -0.01 0.04 -0.08 -0.04 3.95 3.85 2qmsA1 SER 460 HB3 -0.06 0.37 0.12 -0.04 3.93 4.31 2qmsA1 GLN 461 H -0.03 0.08 0.13 -0.55 8.47 8.11 2qmsA1 GLN 461 HA -0.03 0.22 0.62 -0.75 4.36 4.42 2qmsA1 GLN 461 HB2 -0.03 -0.11 0.10 -0.04 2.15 2.07 2qmsA1 GLN 461 HB3 -0.02 0.04 -0.01 -0.04 2.02 1.99 2qmsA1 GLN 461 HG2 -0.02 0.08 -0.06 -0.04 2.40 2.36 2qmsA1 GLN 461 HG3 -0.02 0.10 -0.26 -0.04 2.39 2.17 2qmsA1 GLN 461 HE21 -0.01 -0.02 -0.03 -0.04 6.97 6.86 2qmsA1 GLN 461 HE22 -0.01 0.09 -0.12 -0.04 7.69 7.61 2qmsA1 ARG 462 H -0.03 -0.08 -0.15 -0.55 8.46 7.65 2qmsA1 ARG 462 HA -0.02 0.22 0.63 -0.75 4.34 4.42 2qmsA1 ARG 462 HB2 -0.02 -0.09 0.07 -0.04 1.90 1.82 2qmsA1 ARG 462 HB3 -0.01 0.06 -0.11 -0.04 1.80 1.70 2qmsA1 ARG 462 HG2 -0.02 0.07 -0.02 -0.04 1.67 1.67 2qmsA1 ARG 462 HG3 -0.02 -0.08 -0.10 -0.04 1.67 1.43 2qmsA1 ARG 462 HD2 -0.02 0.04 -0.02 -0.04 3.22 3.18 2qmsA1 ARG 462 HD3 -0.02 0.02 -0.01 -0.04 3.22 3.16 2qmsA1 ASN 463 H -0.02 -0.04 -0.04 -0.55 8.53 7.88 2qmsA1 ASN 463 HA -0.02 0.28 0.90 -0.75 4.76 5.17 2qmsA1 ASN 463 HB2 -0.01 0.05 0.06 -0.04 2.88 2.94 2qmsA1 ASN 463 HB3 -0.02 -0.06 0.20 -0.04 2.79 2.87 2qmsA1 ASN 463 HD21 0.01 0.07 -0.02 -0.04 7.03 7.05 2qmsA1 ASN 463 HD22 0.01 0.01 0.01 -0.04 7.74 7.74 2qmsA1 PRO 464 HA -0.04 0.13 0.33 -0.51 4.44 4.34 2qmsA1 PRO 464 HB2 -0.02 -0.00 -0.03 -0.04 2.28 2.20 2qmsA1 PRO 464 HB3 -0.02 0.04 0.08 -0.04 2.02 2.08 2qmsA1 PRO 464 HG2 -0.01 0.02 0.07 -0.04 2.03 2.07 2qmsA1 PRO 464 HG3 -0.02 0.08 0.02 -0.04 2.03 2.08 2qmsA1 PRO 464 HD2 -0.01 0.03 0.21 -0.04 3.68 3.86 2qmsA1 PRO 464 HD3 -0.02 0.48 0.20 -0.04 3.65 4.27 2qmsA1 GLN 465 H -0.04 -0.03 -0.42 -0.55 8.47 7.44 2qmsA1 GLN 465 HA -0.07 0.27 0.99 -0.75 4.36 4.79 2qmsA1 GLN 465 HB2 0.00 0.00 0.04 -0.04 2.15 2.15 2qmsA1 GLN 465 HB3 0.05 0.00 0.16 -0.04 2.02 2.18 2qmsA1 GLN 465 HG2 0.04 -0.00 0.01 -0.04 2.40 2.40 2qmsA1 GLN 465 HG3 0.00 0.11 -0.27 -0.04 2.39 2.19 2qmsA1 GLN 465 HE21 0.00 0.01 -0.04 -0.04 6.97 6.90 2qmsA1 GLN 465 HE22 -0.00 0.01 -0.15 -0.04 7.69 7.51 2qmsA1 GLY 466 H -0.10 0.30 -0.06 -0.55 8.43 8.02 2qmsA1 GLY 466 HA2 0.05 0.20 0.79 -0.51 4.01 4.55 2qmsA1 GLY 466 HA3 -0.01 -0.08 0.39 -0.51 4.01 3.80 2qmsA1 PHE 467 H 0.26 0.72 0.48 -0.55 8.34 9.25 2qmsA1 PHE 467 HA 0.13 0.12 1.00 -0.75 4.62 5.12 2qmsA1 PHE 467 HB2 0.12 -0.04 0.10 -0.04 3.15 3.28 2qmsA1 PHE 467 HB3 0.17 0.03 0.16 -0.04 3.06 3.38 2qmsA1 PHE 467 HD2 0.25 0.06 -0.12 -0.04 7.28 7.43 2qmsA1 PHE 467 HE2 0.19 -0.00 -0.07 -0.04 7.38 7.46 2qmsA1 PHE 467 HZ 0.02 -0.00 -0.06 -0.04 7.32 7.24 2qmsA1 VAL 468 H 0.31 0.70 0.29 -0.55 8.24 8.98 2qmsA1 VAL 468 HA 0.18 0.22 0.91 -0.75 4.13 4.69 2qmsA1 VAL 468 HB 0.14 -0.02 -0.09 -0.04 2.12 2.11 2qmsA1 VAL 468 HG13 0.17 0.01 -0.28 -0.04 0.97 0.83 2qmsA1 VAL 468 HG23 0.07 -0.02 -0.34 -0.04 0.95 0.62 2qmsA1 LEU 469 H 0.19 0.72 0.29 -0.55 8.37 9.03 2qmsA1 LEU 469 HA 0.17 0.22 1.05 -0.75 4.35 5.03 2qmsA1 LEU 469 HB2 0.01 -0.05 0.08 -0.04 1.64 1.64 2qmsA1 LEU 469 HB3 0.11 0.01 0.21 -0.04 1.64 1.93 2qmsA1 LEU 469 HG 0.06 0.02 -0.35 -0.04 1.64 1.33 2qmsA1 LEU 469 HD13 -0.03 0.04 -0.10 -0.04 0.93 0.80 2qmsA1 LEU 469 HD23 -0.35 -0.00 -0.08 -0.04 0.89 0.42 2qmsA1 SER 470 H 0.16 0.87 0.35 -0.55 8.46 9.30 2qmsA1 SER 470 HA 0.01 0.29 1.00 -0.75 4.49 5.04 2qmsA1 SER 470 HB2 0.07 -0.00 0.06 -0.04 3.95 4.04 2qmsA1 SER 470 HB3 0.01 -0.01 -0.09 -0.04 3.93 3.80 2qmsA1 LEU 471 H -0.02 0.61 0.31 -0.55 8.37 8.73 2qmsA1 LEU 471 HA 0.13 0.29 0.99 -0.75 4.35 5.00 2qmsA1 LEU 471 HB2 0.06 -0.03 -0.29 -0.04 1.64 1.34 2qmsA1 LEU 471 HB3 0.22 0.02 -0.02 -0.04 1.64 1.81 2qmsA1 LEU 471 HG 0.08 -0.02 -0.51 -0.04 1.64 1.15 2qmsA1 LEU 471 HD13 0.03 0.03 -0.19 -0.04 0.93 0.76 2qmsA1 LEU 471 HD23 -0.18 -0.01 -0.15 -0.04 0.89 0.51 2qmsA1 CYS 472 H 0.10 0.70 0.27 -0.55 8.50 9.03 2qmsA1 CYS 472 HA 0.05 0.23 0.61 -0.75 4.58 4.72 2qmsA1 CYS 472 HB2 0.04 -0.07 -0.10 -0.04 2.97 2.81 2qmsA1 CYS 472 HB3 0.08 0.09 0.15 -0.04 2.97 3.25 2qmsA1 HIS 473 H 0.11 0.76 0.28 -0.55 8.41 9.02 2qmsA1 HIS 473 HA 0.03 -0.00 0.59 -0.75 4.63 4.50 2qmsA1 HIS 473 HB2 0.03 0.02 -0.10 -0.04 3.26 3.18 2qmsA1 HIS 473 HB3 0.04 0.04 0.07 -0.04 3.20 3.30 2qmsA1 HIS 473 HD2 0.02 -0.07 0.05 -0.04 6.97 6.93 2qmsA1 HIS 473 HE1 0.02 -0.00 -0.01 -0.04 7.75 7.71 2qmsA1 LEU 474 H -0.20 0.13 0.07 -0.55 8.37 7.82 2qmsA1 LEU 474 HA -0.18 0.04 0.33 -0.75 4.35 3.80 2qmsA1 LEU 474 HB2 -0.22 0.19 -0.19 -0.04 1.64 1.37 2qmsA1 LEU 474 HB3 -0.15 0.02 0.17 -0.04 1.64 1.65 2qmsA1 LEU 474 HG -1.40 -0.05 -0.10 -0.04 1.64 0.04 2qmsA1 LEU 474 HD13 -0.08 0.01 -0.02 -0.04 0.93 0.81 2qmsA1 LEU 474 HD23 -0.19 0.00 0.04 -0.04 0.89 0.71 2qmsA1 GLN 475 H -0.04 0.07 -0.16 -0.55 8.47 7.79 2qmsA1 GLN 475 HA -0.01 0.07 0.19 -0.75 4.36 3.86 2qmsA1 GLN 475 HB2 -0.03 0.08 -0.34 -0.04 2.15 1.82 2qmsA1 GLN 475 HB3 -0.01 -0.01 0.18 -0.04 2.02 2.14 2qmsA1 GLN 475 HG2 -0.01 -0.01 -0.01 -0.04 2.40 2.33 2qmsA1 GLN 475 HG3 -0.01 0.08 0.05 -0.04 2.39 2.47 2qmsA1 GLN 475 HE21 -0.02 -0.08 0.02 -0.04 6.97 6.86 2qmsA1 GLN 475 HE22 -0.01 0.16 0.03 -0.04 7.69 7.83 2qmsA1 LYS 476 H 0.00 0.29 -0.62 -0.55 8.42 7.54 2qmsA1 LYS 476 HA 0.01 0.11 0.76 -0.75 4.32 4.44 2qmsA1 LYS 476 HB2 0.02 0.11 0.05 -0.04 1.87 2.02 2qmsA1 LYS 476 HB3 0.02 -0.00 -0.05 -0.04 1.79 1.71 2qmsA1 LYS 476 HG2 0.01 -0.04 0.04 -0.04 1.46 1.42 2qmsA1 LYS 476 HG3 -0.00 0.11 -0.33 -0.04 1.46 1.19 2qmsA1 LYS 476 HD2 0.01 0.03 -0.00 -0.04 1.69 1.69 2qmsA1 LYS 476 HD3 0.01 -0.06 -0.01 -0.04 1.68 1.59 2qmsA1 LYS 476 HE2 0.01 -0.05 0.00 -0.04 2.99 2.91 2qmsA1 LYS 476 HE3 0.01 -0.04 0.00 -0.04 2.99 2.91 2qmsA1 VAL 477 H 0.00 0.14 0.06 -0.55 8.24 7.89 2qmsA1 VAL 477 HA -0.03 0.18 0.71 -0.75 4.13 4.23 2qmsA1 VAL 477 HB -0.01 -0.04 0.06 -0.04 2.12 2.09 2qmsA1 VAL 477 HG13 -0.32 -0.02 -0.30 -0.04 0.97 0.29 2qmsA1 VAL 477 HG23 0.00 -0.00 -0.14 -0.04 0.95 0.77 2qmsA1 LYS 478 H -0.06 0.85 0.38 -0.55 8.42 9.04 2qmsA1 LYS 478 HA -0.21 0.16 0.84 -0.75 4.32 4.36 2qmsA1 LYS 478 HB2 0.07 0.03 0.06 -0.04 1.87 1.99 2qmsA1 LYS 478 HB3 -0.31 -0.02 0.09 -0.04 1.79 1.50 2qmsA1 LYS 478 HG2 -0.03 0.08 -0.11 -0.04 1.46 1.36 2qmsA1 LYS 478 HG3 0.04 0.05 -0.24 -0.04 1.46 1.26 2qmsA1 LYS 478 HD2 0.09 0.01 -0.02 -0.04 1.69 1.73 2qmsA1 LYS 478 HD3 -0.03 -0.01 0.01 -0.04 1.68 1.61 2qmsA1 LYS 478 HE2 0.03 -0.01 -0.00 -0.04 2.99 2.97 2qmsA1 LYS 478 HE3 -0.00 -0.02 0.01 -0.04 2.99 2.93 2qmsA1 HIS 479 H -0.26 0.22 0.18 -0.55 8.41 8.01 2qmsA1 HIS 479 HA -0.00 0.37 1.00 -0.75 4.63 5.25 2qmsA1 HIS 479 HB2 -0.09 -0.01 0.09 -0.04 3.26 3.20 2qmsA1 HIS 479 HB3 -0.02 -0.03 -0.05 -0.04 3.20 3.06 2qmsA1 HIS 479 HD2 -0.05 0.06 -0.05 -0.04 6.97 6.88 2qmsA1 HIS 479 HE1 0.00 0.01 -0.11 -0.04 7.75 7.61 2qmsA1 TYR 480 H 0.25 0.69 0.32 -0.55 8.29 9.01 2qmsA1 TYR 480 HA 0.05 0.13 0.96 -0.75 4.56 4.96 2qmsA1 TYR 480 HB2 -0.01 -0.08 0.16 -0.04 3.06 3.09 2qmsA1 TYR 480 HB3 0.01 0.07 0.07 -0.04 2.98 3.09 2qmsA1 TYR 480 HD2 -0.01 0.13 -0.02 -0.04 7.15 7.21 2qmsA1 TYR 480 HE2 -0.03 0.07 -0.12 -0.04 6.85 6.73 2qmsA1 LEU 481 H 0.11 0.17 0.18 -0.55 8.37 8.27 2qmsA1 LEU 481 HA 0.13 0.14 0.61 -0.75 4.35 4.48 2qmsA1 LEU 481 HB2 0.09 -0.01 0.08 -0.04 1.64 1.77 2qmsA1 LEU 481 HB3 0.09 0.02 0.10 -0.04 1.64 1.81 2qmsA1 LEU 481 HG 0.05 0.03 0.14 -0.04 1.64 1.81 2qmsA1 LEU 481 HD13 0.04 -0.00 0.02 -0.04 0.93 0.95 2qmsA1 LEU 481 HD23 0.04 -0.02 -0.06 -0.04 0.89 0.81 2qmsA1 ILE 482 H 0.21 0.80 0.32 -0.55 8.25 9.02 2qmsA1 ILE 482 HA 0.19 0.23 0.80 -0.75 4.18 4.65 2qmsA1 ILE 482 HB 0.29 -0.10 0.01 -0.04 1.89 2.05 2qmsA1 ILE 482 HG12 0.08 -0.02 -0.18 -0.04 1.49 1.33 2qmsA1 ILE 482 HG13 0.14 0.11 -0.38 -0.04 1.21 1.03 2qmsA1 ILE 482 HG23 0.22 -0.02 -0.26 -0.04 0.93 0.83 2qmsA1 ILE 482 HD13 0.07 -0.02 -0.19 -0.04 0.88 0.70 2qmsA1 LEU 483 H 0.20 0.69 0.32 -0.55 8.37 9.04 2qmsA1 LEU 483 HA 0.23 0.22 1.05 -0.75 4.35 5.09 2qmsA1 LEU 483 HB2 0.10 -0.06 0.09 -0.04 1.64 1.72 2qmsA1 LEU 483 HB3 0.06 0.16 -0.00 -0.04 1.64 1.82 2qmsA1 LEU 483 HG 0.11 -0.07 -0.25 -0.04 1.64 1.39 2qmsA1 LEU 483 HD13 0.05 -0.00 -0.03 -0.04 0.93 0.91 2qmsA1 LEU 483 HD23 0.08 0.02 -0.01 -0.04 0.89 0.94 2qmsA1 PRO 484 HA -0.57 0.20 0.73 -0.51 4.44 4.29 2qmsA1 PRO 484 HB2 -0.12 -0.01 -0.03 -0.04 2.28 2.08 2qmsA1 PRO 484 HB3 0.09 0.03 0.12 -0.04 2.02 2.22 2qmsA1 PRO 484 HG2 0.01 -0.04 0.13 -0.04 2.03 2.09 2qmsA1 PRO 484 HG3 0.11 0.11 0.12 -0.04 2.03 2.34 2qmsA1 PRO 484 HD2 0.13 -0.02 0.25 -0.04 3.68 3.99 2qmsA1 PRO 484 HD3 0.34 0.31 0.29 -0.04 3.65 4.55 2qmsA1 SER 485 H -0.64 0.86 0.43 -0.55 8.46 8.56 2qmsA1 SER 485 HA -0.27 0.13 0.60 -0.75 4.49 4.20 2qmsA1 SER 485 HB2 -1.54 -0.04 -0.01 -0.04 3.95 2.32 2qmsA1 SER 485 HB3 -0.48 0.00 -0.11 -0.04 3.93 3.30 2qmsA1 GLU 486 H -0.19 0.21 0.05 -0.55 8.60 8.13 2qmsA1 GLU 486 HA -0.19 0.40 1.01 -0.75 4.29 4.76 2qmsA1 GLU 486 HB2 -0.12 0.00 -0.09 -0.04 2.09 1.84 2qmsA1 GLU 486 HB3 -0.08 -0.02 0.11 -0.04 1.99 1.96 2qmsA1 GLU 486 HG2 -0.05 -0.19 -0.21 -0.04 2.34 1.85 2qmsA1 GLU 486 HG3 -0.07 0.08 -0.38 -0.04 2.34 1.93 2qmsA1 GLU 487 H -0.04 0.51 0.11 -0.55 8.60 8.64 2qmsA1 GLU 487 HA -0.01 0.13 0.98 -0.75 4.29 4.64 2qmsA1 GLU 487 HB2 0.08 0.01 -0.03 -0.04 2.09 2.10 2qmsA1 GLU 487 HB3 0.14 0.03 0.10 -0.04 1.99 2.23 2qmsA1 GLU 487 HG2 0.03 0.02 -0.23 -0.04 2.34 2.13 2qmsA1 GLU 487 HG3 0.03 -0.01 -0.01 -0.04 2.34 2.31 2qmsA1 GLU 488 H -0.01 0.19 0.05 -0.55 8.60 8.29 2qmsA1 GLU 488 HA -0.00 0.03 0.32 -0.75 4.29 3.88 2qmsA1 GLU 488 HB2 0.01 0.10 -0.24 -0.04 2.09 1.92 2qmsA1 GLU 488 HB3 0.00 0.04 0.17 -0.04 1.99 2.16 2qmsA1 GLU 488 HG2 0.00 0.02 0.04 -0.04 2.34 2.36 2qmsA1 GLU 488 HG3 0.00 -0.04 0.00 -0.04 2.34 2.26 2qmsA1 GLY 489 H -0.01 0.05 -0.17 -0.55 8.43 7.75 2qmsA1 GLY 489 HA2 -0.01 -0.01 0.20 -0.51 4.01 3.68 2qmsA1 GLY 489 HA3 -0.00 0.09 0.31 -0.51 4.01 3.90 2qmsA1 ARG 490 H -0.01 0.13 -0.52 -0.55 8.46 7.50 2qmsA1 ARG 490 HA 0.01 0.14 0.89 -0.75 4.34 4.62 2qmsA1 ARG 490 HB2 0.04 0.09 0.04 -0.04 1.90 2.04 2qmsA1 ARG 490 HB3 0.04 -0.02 -0.03 -0.04 1.80 1.75 2qmsA1 ARG 490 HG2 0.01 0.13 -0.40 -0.04 1.67 1.38 2qmsA1 ARG 490 HG3 0.02 -0.02 -0.05 -0.04 1.67 1.57 2qmsA1 ARG 490 HD2 0.01 0.06 0.04 -0.04 3.22 3.29 2qmsA1 ARG 490 HD3 0.01 -0.01 -0.05 -0.04 3.22 3.14 2qmsA1 LEU 491 H -0.00 0.18 0.14 -0.55 8.37 8.14 2qmsA1 LEU 491 HA -0.18 0.23 0.98 -0.75 4.35 4.63 2qmsA1 LEU 491 HB2 -0.07 -0.04 -0.01 -0.04 1.64 1.47 2qmsA1 LEU 491 HB3 -0.02 -0.01 0.15 -0.04 1.64 1.72 2qmsA1 LEU 491 HG -0.43 0.06 -0.21 -0.04 1.64 1.02 2qmsA1 LEU 491 HD13 -0.30 0.02 -0.06 -0.04 0.93 0.55 2qmsA1 LEU 491 HD23 0.07 -0.01 -0.02 -0.04 0.89 0.88 2qmsA1 TYR 492 H -0.49 0.69 0.45 -0.55 8.29 8.38 2qmsA1 TYR 492 HA -0.11 0.28 0.61 -0.75 4.56 4.59 2qmsA1 TYR 492 HB2 -0.04 -0.12 0.15 -0.04 3.06 3.01 2qmsA1 TYR 492 HB3 -0.07 0.04 -0.10 -0.04 2.98 2.81 2qmsA1 TYR 492 HD2 -0.06 0.03 -0.30 -0.04 7.15 6.78 2qmsA1 TYR 492 HE2 -0.04 -0.06 -0.17 -0.04 6.85 6.53 2qmsA1 PHE 493 H 0.36 0.60 0.34 -0.55 8.34 9.08 2qmsA1 PHE 493 HA 0.12 0.36 0.92 -0.75 4.62 5.26 2qmsA1 PHE 493 HB2 0.15 -0.04 -0.14 -0.04 3.15 3.07 2qmsA1 PHE 493 HB3 0.11 -0.04 -0.18 -0.04 3.06 2.91 2qmsA1 PHE 493 HD2 0.12 0.06 -0.42 -0.04 7.28 7.00 2qmsA1 PHE 493 HE2 0.15 0.12 -0.02 -0.04 7.38 7.58 2qmsA1 PHE 493 HZ 0.07 0.01 -0.04 -0.04 7.32 7.32 2qmsA1 SER 494 H 0.28 0.50 0.29 -0.55 8.46 8.99 2qmsA1 SER 494 HA 0.31 0.18 0.79 -0.75 4.49 5.02 2qmsA1 SER 494 HB2 0.29 0.16 -0.21 -0.04 3.95 4.14 2qmsA1 SER 494 HB3 0.25 0.02 -0.03 -0.04 3.93 4.14 2qmsA1 MET 495 H 0.18 0.23 0.20 -0.55 8.47 8.53 2qmsA1 MET 495 HA 0.14 0.43 1.00 -0.75 4.52 5.33 2qmsA1 MET 495 HB2 0.08 -0.03 0.08 -0.04 2.15 2.24 2qmsA1 MET 495 HB3 0.09 0.04 0.17 -0.04 2.03 2.30 2qmsA1 MET 495 HG2 0.10 0.18 -0.15 -0.04 2.63 2.71 2qmsA1 MET 495 HG3 0.06 -0.11 -0.10 -0.04 2.56 2.37 2qmsA1 MET 495 HE3 -0.49 0.00 -0.04 -0.04 2.10 1.53 2qmsA1 ASP 496 H 0.11 -0.07 -0.04 -0.55 8.40 7.86 2qmsA1 ASP 496 HA 0.08 0.28 0.66 -0.75 4.63 4.89 2qmsA1 ASP 496 HB2 0.05 0.08 0.19 -0.04 2.71 2.99 2qmsA1 ASP 496 HB3 0.07 0.16 -0.06 -0.04 2.70 2.83 2qmsA1 ASP 497 H 0.10 0.17 -0.07 -0.55 8.40 8.05 2qmsA1 ASP 497 HA 0.09 0.07 0.24 -0.75 4.63 4.27 2qmsA1 ASP 497 HB2 0.05 0.00 -0.29 -0.04 2.71 2.43 2qmsA1 ASP 497 HB3 0.04 0.00 0.06 -0.04 2.70 2.76 2qmsA1 GLY 498 H 0.11 -0.13 -0.36 -0.55 8.43 7.50 2qmsA1 GLY 498 HA2 0.01 -0.00 0.05 -0.51 4.01 3.56 2qmsA1 GLY 498 HA3 0.09 0.18 0.28 -0.51 4.01 4.05 2qmsA1 GLN 499 H 0.00 0.21 -0.27 -0.55 8.47 7.86 2qmsA1 GLN 499 HA -0.06 0.16 0.66 -0.75 4.36 4.36 2qmsA1 GLN 499 HB2 -0.00 -0.10 0.04 -0.04 2.15 2.05 2qmsA1 GLN 499 HB3 -0.02 0.01 -0.02 -0.04 2.02 1.94 2qmsA1 GLN 499 HG2 0.00 0.11 -0.02 -0.04 2.40 2.45 2qmsA1 GLN 499 HG3 0.01 -0.01 0.03 -0.04 2.39 2.38 2qmsA1 GLN 499 HE21 -0.01 -0.01 -0.00 -0.04 6.97 6.91 2qmsA1 GLN 499 HE22 0.00 -0.01 -0.00 -0.04 7.69 7.64 2qmsA1 THR 500 H -0.06 -0.02 -0.10 -0.55 8.28 7.55 2qmsA1 THR 500 HA -0.30 0.22 0.70 -0.75 4.39 4.25 2qmsA1 THR 500 HB 0.01 -0.12 0.09 -0.04 4.32 4.27 2qmsA1 THR 500 HG23 -0.43 0.03 -0.05 -0.04 1.22 0.73 2qmsA1 ARG 501 H -0.56 0.25 0.04 -0.55 8.46 7.64 2qmsA1 ARG 501 HA -0.24 0.22 0.85 -0.75 4.34 4.41 2qmsA1 ARG 501 HB2 -0.50 0.03 -0.03 -0.04 1.90 1.36 2qmsA1 ARG 501 HB3 -0.68 0.01 -0.05 -0.04 1.80 1.03 2qmsA1 ARG 501 HG2 -0.94 -0.08 -0.26 -0.04 1.67 0.34 2qmsA1 ARG 501 HG3 -0.47 -0.02 -0.42 -0.04 1.67 0.72 2qmsA1 ARG 501 HD2 -0.51 0.01 -0.09 -0.04 3.22 2.59 2qmsA1 ARG 501 HD3 -1.37 -0.02 -0.10 -0.04 3.22 1.68 2qmsA1 PHE 502 H 0.14 0.35 0.33 -0.55 8.34 8.60 2qmsA1 PHE 502 HA -0.00 0.15 0.89 -0.75 4.62 4.90 2qmsA1 PHE 502 HB2 0.12 0.08 0.02 -0.04 3.15 3.33 2qmsA1 PHE 502 HB3 0.05 -0.10 0.03 -0.04 3.06 3.00 2qmsA1 PHE 502 HD2 -0.00 -0.02 -0.14 -0.04 7.28 7.08 2qmsA1 PHE 502 HE2 -0.16 0.00 -0.11 -0.04 7.38 7.07 2qmsA1 PHE 502 HZ -0.82 0.02 -0.09 -0.04 7.32 6.40 2qmsA1 THR 503 H 0.21 0.12 0.19 -0.55 8.28 8.25 2qmsA1 THR 503 HA 0.20 0.25 0.63 -0.75 4.39 4.72 2qmsA1 THR 503 HB 0.12 0.06 0.10 -0.04 4.32 4.55 2qmsA1 THR 503 HG23 0.07 0.03 0.06 -0.04 1.22 1.34 2qmsA1 ASP 504 H 0.17 0.01 0.03 -0.55 8.40 8.06 2qmsA1 ASP 504 HA -0.10 0.29 0.57 -0.75 4.63 4.63 2qmsA1 ASP 504 HB2 -0.13 -0.13 0.19 -0.04 2.71 2.60 2qmsA1 ASP 504 HB3 0.02 0.24 -0.08 -0.04 2.70 2.84 2qmsA1 LEU 505 H -0.30 0.25 0.11 -0.55 8.37 7.88 2qmsA1 LEU 505 HA -0.22 0.14 0.53 -0.75 4.35 4.04 2qmsA1 LEU 505 HB2 -0.00 0.03 0.08 -0.04 1.64 1.70 2qmsA1 LEU 505 HB3 0.01 0.04 0.01 -0.04 1.64 1.65 2qmsA1 LEU 505 HG -0.82 -0.00 0.01 -0.04 1.64 0.78 2qmsA1 LEU 505 HD13 -0.64 0.03 -0.05 -0.04 0.93 0.23 2qmsA1 LEU 505 HD23 -0.57 0.02 -0.11 -0.04 0.89 0.19 2qmsA1 LEU 506 H 0.08 0.14 -0.07 -0.55 8.37 7.97 2qmsA1 LEU 506 HA 0.16 0.10 0.38 -0.75 4.35 4.24 2qmsA1 LEU 506 HB2 0.25 0.06 0.07 -0.04 1.64 1.99 2qmsA1 LEU 506 HB3 0.09 -0.02 0.04 -0.04 1.64 1.71 2qmsA1 LEU 506 HG 0.10 0.01 -0.18 -0.04 1.64 1.52 2qmsA1 LEU 506 HD13 0.33 -0.00 0.02 -0.04 0.93 1.24 2qmsA1 LEU 506 HD23 0.08 0.03 -0.03 -0.04 0.89 0.93 2qmsA1 GLN 507 H 0.01 0.03 -0.32 -0.55 8.47 7.64 2qmsA1 GLN 507 HA 0.03 0.12 0.35 -0.75 4.36 4.10 2qmsA1 GLN 507 HB2 0.11 -0.04 0.12 -0.04 2.15 2.30 2qmsA1 GLN 507 HB3 0.22 -0.02 0.09 -0.04 2.02 2.27 2qmsA1 GLN 507 HG2 0.26 0.05 0.02 -0.04 2.40 2.70 2qmsA1 GLN 507 HG3 0.13 0.05 0.07 -0.04 2.39 2.59 2qmsA1 GLN 507 HE21 0.04 0.06 0.05 -0.04 6.97 7.08 2qmsA1 GLN 507 HE22 0.12 0.03 0.03 -0.04 7.69 7.83 2qmsA1 LEU 508 H -0.28 0.23 -0.33 -0.55 8.37 7.44 2qmsA1 LEU 508 HA -1.79 0.06 0.36 -0.75 4.35 2.23 2qmsA1 LEU 508 HB2 -0.45 0.01 0.04 -0.04 1.64 1.20 2qmsA1 LEU 508 HB3 -0.36 0.13 0.11 -0.04 1.64 1.48 2qmsA1 LEU 508 HG -0.47 -0.01 -0.06 -0.04 1.64 1.06 2qmsA1 LEU 508 HD13 0.03 -0.00 -0.16 -0.04 0.93 0.75 2qmsA1 LEU 508 HD23 -0.33 0.00 -0.25 -0.04 0.89 0.28 2qmsA1 VAL 509 H -0.40 0.52 -0.09 -0.55 8.24 7.72 2qmsA1 VAL 509 HA -0.48 0.05 0.35 -0.75 4.13 3.30 2qmsA1 VAL 509 HB -0.69 0.02 0.13 -0.04 2.12 1.53 2qmsA1 VAL 509 HG13 -0.79 -0.00 -0.19 -0.04 0.97 -0.05 2qmsA1 VAL 509 HG23 -1.29 0.01 -0.07 -0.04 0.95 -0.44 2qmsA1 GLU 510 H -0.17 0.66 -0.09 -0.55 8.60 8.46 2qmsA1 GLU 510 HA -0.10 0.04 0.32 -0.75 4.29 3.79 2qmsA1 GLU 510 HB2 -0.00 0.04 0.08 -0.04 2.09 2.16 2qmsA1 GLU 510 HB3 -0.00 -0.00 0.02 -0.04 1.99 1.96 2qmsA1 GLU 510 HG2 0.01 -0.03 -0.00 -0.04 2.34 2.27 2qmsA1 GLU 510 HG3 0.01 0.14 0.06 -0.04 2.34 2.51 2qmsA1 PHE 511 H -0.02 0.46 -0.25 -0.55 8.34 7.98 2qmsA1 PHE 511 HA -0.11 0.03 0.51 -0.75 4.62 4.29 2qmsA1 PHE 511 HB2 0.04 0.00 0.12 -0.04 3.15 3.28 2qmsA1 PHE 511 HB3 -0.30 0.09 0.15 -0.04 3.06 2.97 2qmsA1 PHE 511 HD2 -0.50 0.03 -0.07 -0.04 7.28 6.69 2qmsA1 PHE 511 HE2 -0.15 -0.03 -0.07 -0.04 7.38 7.09 2qmsA1 PHE 511 HZ -0.08 -0.02 -0.04 -0.04 7.32 7.15 2qmsA1 HIS 512 H -0.07 0.41 -0.22 -0.55 8.41 7.99 2qmsA1 HIS 512 HA -0.25 0.36 0.53 -0.75 4.63 4.52 2qmsA1 HIS 512 HB2 -0.31 0.03 0.11 -0.04 3.26 3.05 2qmsA1 HIS 512 HB3 -0.26 -0.04 0.12 -0.04 3.20 2.97 2qmsA1 HIS 512 HD2 -0.06 0.22 -0.12 -0.04 6.97 6.96 2qmsA1 HIS 512 HE1 0.16 -0.10 -0.05 -0.04 7.75 7.72 2qmsA1 GLN 513 H -0.21 0.36 -0.22 -0.55 8.47 7.86 2qmsA1 GLN 513 HA -0.21 0.14 0.72 -0.75 4.36 4.26 2qmsA1 GLN 513 HB2 -0.13 0.09 0.11 -0.04 2.15 2.18 2qmsA1 GLN 513 HB3 -0.11 -0.05 0.05 -0.04 2.02 1.88 2qmsA1 GLN 513 HG2 -0.14 0.28 0.09 -0.04 2.40 2.60 2qmsA1 GLN 513 HG3 -0.29 -0.01 0.00 -0.04 2.39 2.05 2qmsA1 GLN 513 HE21 0.12 -0.11 -0.08 -0.04 6.97 6.85 2qmsA1 GLN 513 HE22 0.10 0.03 -0.13 -0.04 7.69 7.64 2qmsA1 LEU 514 H -0.27 0.28 -0.36 -0.55 8.37 7.47 2qmsA1 LEU 514 HA -0.16 0.17 0.88 -0.75 4.35 4.48 2qmsA1 LEU 514 HB2 -0.20 0.07 0.05 -0.04 1.64 1.52 2qmsA1 LEU 514 HB3 -0.25 -0.03 -0.06 -0.04 1.64 1.26 2qmsA1 LEU 514 HG -0.12 -0.04 0.07 -0.04 1.64 1.51 2qmsA1 LEU 514 HD13 -0.09 0.03 -0.07 -0.04 0.93 0.76 2qmsA1 LEU 514 HD23 -0.08 -0.02 -0.01 -0.04 0.89 0.74 2qmsA1 ASN 515 H -0.42 0.33 0.14 -0.55 8.53 8.03 2qmsA1 ASN 515 HA -0.26 0.11 0.82 -0.75 4.76 4.67 2qmsA1 ASN 515 HB2 -1.35 0.06 0.02 -0.04 2.88 1.57 2qmsA1 ASN 515 HB3 -0.47 -0.11 -0.03 -0.04 2.79 2.14 2qmsA1 ASN 515 HD21 -0.56 -0.04 -0.03 -0.04 7.03 6.37 2qmsA1 ASN 515 HD22 -1.49 0.27 0.12 -0.04 7.74 6.60 2qmsA1 ARG 516 H -0.12 0.14 0.06 -0.55 8.46 7.98 2qmsA1 ARG 516 HA -0.05 0.15 0.22 -0.75 4.34 3.91 2qmsA1 ARG 516 HB2 -0.05 -0.07 0.05 -0.04 1.90 1.78 2qmsA1 ARG 516 HB3 -0.05 0.00 -0.14 -0.04 1.80 1.57 2qmsA1 ARG 516 HG2 -0.10 0.00 -0.47 -0.04 1.67 1.06 2qmsA1 ARG 516 HG3 -0.08 0.00 -0.13 -0.04 1.67 1.42 2qmsA1 ARG 516 HD2 -0.06 -0.03 -0.09 -0.04 3.22 3.00 2qmsA1 ARG 516 HD3 -0.09 0.24 -0.27 -0.04 3.22 3.05 2qmsA1 GLY 517 H -0.01 0.01 -0.15 -0.55 8.43 7.74 2qmsA1 GLY 517 HA2 0.12 0.02 0.26 -0.51 4.01 3.89 2qmsA1 GLY 517 HA3 0.25 -0.00 0.38 -0.51 4.01 4.13 2qmsA1 ILE 518 H 0.14 0.05 0.16 -0.55 8.25 8.06 2qmsA1 ILE 518 HA 0.04 0.11 0.51 -0.75 4.18 4.09 2qmsA1 ILE 518 HB 0.05 0.02 0.13 -0.04 1.89 2.05 2qmsA1 ILE 518 HG12 0.02 -0.08 0.04 -0.04 1.49 1.43 2qmsA1 ILE 518 HG13 -0.08 0.10 -0.33 -0.04 1.21 0.85 2qmsA1 ILE 518 HG23 0.08 -0.02 0.02 -0.04 0.93 0.96 2qmsA1 ILE 518 HD13 0.08 -0.02 -0.01 -0.04 0.88 0.90 2qmsA1 LEU 519 H -0.02 0.63 -0.35 -0.55 8.37 8.09 2qmsA1 LEU 519 HA -0.23 0.08 0.42 -0.75 4.35 3.87 2qmsA1 LEU 519 HB2 -0.13 0.17 0.13 -0.04 1.64 1.76 2qmsA1 LEU 519 HB3 -0.29 -0.06 0.07 -0.04 1.64 1.32 2qmsA1 LEU 519 HG -0.29 -0.08 0.05 -0.04 1.64 1.28 2qmsA1 LEU 519 HD13 -0.36 -0.00 -0.01 -0.04 0.93 0.51 2qmsA1 LEU 519 HD23 -0.84 -0.02 -0.09 -0.04 0.89 -0.10 2qmsA1 PRO 520 HA -0.13 0.13 0.47 -0.51 4.44 4.40 2qmsA1 PRO 520 HB2 -0.51 -0.02 0.00 -0.04 2.28 1.72 2qmsA1 PRO 520 HB3 -0.05 0.02 0.08 -0.04 2.02 2.03 2qmsA1 PRO 520 HG2 -0.09 0.01 -0.04 -0.04 2.03 1.87 2qmsA1 PRO 520 HG3 0.10 0.03 0.03 -0.04 2.03 2.15 2qmsA1 PRO 520 HD2 -0.21 0.07 0.14 -0.04 3.68 3.65 2qmsA1 PRO 520 HD3 -0.00 0.16 0.17 -0.04 3.65 3.93 2qmsA1 CYS 521 H -0.21 0.24 -0.27 -0.55 8.50 7.71 2qmsA1 CYS 521 HA -0.15 0.08 0.31 -0.75 4.58 4.06 2qmsA1 CYS 521 HB2 -0.05 -0.04 0.11 -0.04 2.97 2.95 2qmsA1 CYS 521 HB3 -0.37 0.10 -0.04 -0.04 2.97 2.62 2qmsA1 LEU 522 H -0.09 0.07 0.04 -0.55 8.37 7.84 2qmsA1 LEU 522 HA -0.14 0.22 0.48 -0.75 4.35 4.16 2qmsA1 LEU 522 HB2 -0.09 -0.08 -0.07 -0.04 1.64 1.35 2qmsA1 LEU 522 HB3 -0.13 0.20 -0.14 -0.04 1.64 1.52 2qmsA1 LEU 522 HG -0.09 -0.11 -0.10 -0.04 1.64 1.30 2qmsA1 LEU 522 HD13 -0.09 0.05 -0.09 -0.04 0.93 0.76 2qmsA1 LEU 522 HD23 -0.14 0.01 -0.55 -0.04 0.89 0.16 2qmsA1 LEU 523 H -0.23 0.57 0.08 -0.55 8.37 8.25 2qmsA1 LEU 523 HA -0.23 0.06 0.61 -0.75 4.35 4.03 2qmsA1 LEU 523 HB2 -0.53 0.01 -0.08 -0.04 1.64 1.00 2qmsA1 LEU 523 HB3 -1.45 -0.07 -0.13 -0.04 1.64 -0.05 2qmsA1 LEU 523 HG -0.37 0.10 -0.12 -0.04 1.64 1.21 2qmsA1 LEU 523 HD13 -0.95 -0.01 -0.09 -0.04 0.93 -0.16 2qmsA1 LEU 523 HD23 -0.38 0.00 -0.21 -0.04 0.89 0.27 2qmsA1 ARG 524 H -0.01 0.45 0.28 -0.55 8.46 8.63 2qmsA1 ARG 524 HA -0.17 0.17 0.53 -0.75 4.34 4.12 2qmsA1 ARG 524 HB2 -0.34 0.08 0.06 -0.04 1.90 1.66 2qmsA1 ARG 524 HB3 -0.71 -0.05 -0.04 -0.04 1.80 0.96 2qmsA1 ARG 524 HG2 -0.15 0.03 -0.19 -0.04 1.67 1.32 2qmsA1 ARG 524 HG3 -0.11 0.07 -0.39 -0.04 1.67 1.19 2qmsA1 ARG 524 HD2 -0.01 0.05 -0.10 -0.04 3.22 3.11 2qmsA1 ARG 524 HD3 -0.07 -0.02 -0.05 -0.04 3.22 3.03 2qmsA1 HIS 525 H 0.24 0.60 0.17 -0.55 8.41 8.87 2qmsA1 HIS 525 HA 0.12 0.14 0.97 -0.75 4.63 5.11 2qmsA1 HIS 525 HB2 0.08 -0.08 -0.06 -0.04 3.26 3.17 2qmsA1 HIS 525 HB3 0.05 0.06 -0.07 -0.04 3.20 3.19 2qmsA1 HIS 525 HD2 0.06 0.14 -0.31 -0.04 6.97 6.82 2qmsA1 HIS 525 HE1 0.03 -0.02 -0.06 -0.04 7.75 7.67 2qmsA1 CYS 526 H 0.13 0.14 0.11 -0.55 8.50 8.34 2qmsA1 CYS 526 HA -0.64 0.00 0.56 -0.75 4.58 3.75 2qmsA1 CYS 526 HB2 0.07 0.00 0.07 -0.04 2.97 3.07 2qmsA1 CYS 526 HB3 0.04 0.00 -0.21 -0.04 2.97 2.75 2qmsA1 CYS 527 H -0.28 0.70 0.32 -0.55 8.50 8.69 2qmsA1 CYS 527 HA 0.01 0.10 0.70 -0.75 4.58 4.63 2qmsA1 CYS 527 HB2 -0.06 -0.06 -0.04 -0.04 2.97 2.77 2qmsA1 CYS 527 HB3 -0.09 0.01 0.10 -0.04 2.97 2.95 2qmsA1 THR 528 H 0.04 0.17 0.00 -0.55 8.28 7.93 2qmsA1 THR 528 HA 0.03 0.12 0.13 -0.75 4.39 3.91 2qmsA1 THR 528 HB -0.03 -0.09 0.04 -0.04 4.32 4.21 2qmsA1 THR 528 HG23 0.02 -0.01 -0.05 -0.04 1.22 1.13 2qmsA1 ARG 529 H -0.19 0.47 0.29 -0.55 8.46 8.48 2qmsA1 ARG 529 HA -0.58 0.06 0.43 -0.75 4.34 3.50 2qmsA1 ARG 529 HB2 -1.06 0.03 0.02 -0.04 1.90 0.85 2qmsA1 ARG 529 HB3 -0.35 0.01 0.16 -0.04 1.80 1.58 2qmsA1 ARG 529 HG2 -0.21 -0.05 -0.22 -0.04 1.67 1.15 2qmsA1 ARG 529 HG3 -0.31 -0.04 0.10 -0.04 1.67 1.38 2qmsA1 ARG 529 HD2 -0.16 -0.08 -0.00 -0.04 3.22 2.94 2qmsA1 ARG 529 HD3 -0.27 0.20 0.16 -0.04 3.22 3.27 2qmsA1 VAL 530 H -0.09 0.07 -0.29 -0.55 8.24 7.38 2qmsA1 VAL 530 HA -0.07 0.19 0.89 -0.75 4.13 4.39 2qmsA1 VAL 530 HB -0.05 0.11 0.03 -0.04 2.12 2.18 2qmsA1 VAL 530 HG13 -0.08 -0.00 -0.14 -0.04 0.97 0.70 2qmsA1 VAL 530 HG23 -0.06 -0.03 -0.15 -0.04 0.95 0.67 2qmsA1 ALA 531 H -0.03 0.13 0.09 -0.55 8.40 8.05 2qmsA1 ALA 531 HA -0.01 0.11 0.72 -0.75 4.34 4.41 2qmsA1 ALA 531 HB3 -0.01 0.01 0.07 -0.04 1.41 1.43 2qmsA1 LEU 532 H -0.01 0.13 0.04 -0.55 8.37 7.99 2qmsA1 LEU 532 HA -0.01 0.25 0.67 -0.75 4.35 4.50 2qmsA1 LEU 532 HB2 0.00 0.02 0.05 -0.04 1.64 1.67 2qmsA1 LEU 532 HB3 0.00 -0.01 0.02 -0.04 1.64 1.61 2qmsA1 LEU 532 HG -0.01 0.10 -0.30 -0.04 1.64 1.39 2qmsA1 LEU 532 HD13 0.01 -0.01 -0.04 -0.04 0.93 0.85 2qmsA1 LEU 532 HD23 -0.01 0.02 -0.16 -0.04 0.89 0.70