============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. HIS 15 0.900 63.473 27.368 123.342 -99.200 -91.000 HIS 16 0.900 59.560 28.209 122.758 -99.200 -91.000 HIS 26 0.900 71.598 35.292 131.143 -99.200 -91.000 TYR 31 0.840 69.987 30.008 122.992 -99.200 -91.000 TRP 39 1.040 80.550 26.667 113.270 -99.200 -91.000 TRP6 39 1.020 81.081 27.608 111.171 -99.200 -91.000 HIS 52 0.900 90.300 7.940 102.749 -99.200 -91.000 PHE 60 1.000 93.306 19.577 104.002 -99.200 -91.000 PHE 62 1.000 88.169 23.935 108.025 -99.200 -91.000 PHE 80 1.000 97.261 31.759 99.265 -99.200 -91.000 TYR 85 0.840 81.997 19.099 99.775 -99.200 -91.000 TRP 94 1.040 80.471 30.756 95.370 -99.200 -91.000 TRP6 94 1.020 82.167 30.817 97.008 -99.200 -91.000 HIS 103 0.900 103.377 41.155 97.865 -99.200 -91.000 TYR 105 0.840 98.507 37.236 96.189 -99.200 -91.000 PHE 132 1.000 90.527 31.523 92.833 -99.200 -91.000 PHE 141 1.000 87.822 17.233 96.879 -99.200 -91.000 TYR 144 0.840 90.290 26.468 90.913 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1o7dC1 GLY 431 HA2 -0.02 -0.03 0.27 -0.51 4.01 3.72 1o7dC1 GLY 431 HA3 -0.02 -0.04 0.09 -0.51 4.01 3.53 1o7dC1 ASP 432 H -0.03 0.17 0.14 -0.55 8.40 8.13 1o7dC1 ASP 432 HA -0.03 0.20 1.10 -0.75 4.63 5.15 1o7dC1 ASP 432 HB2 -0.02 0.11 -0.09 -0.04 2.71 2.67 1o7dC1 ASP 432 HB3 -0.02 -0.02 0.14 -0.04 2.70 2.76 1o7dC1 SER 433 H -0.05 0.24 0.14 -0.55 8.46 8.25 1o7dC1 SER 433 HA -0.08 0.15 0.58 -0.75 4.49 4.37 1o7dC1 SER 433 HB2 -0.08 0.01 0.11 -0.04 3.95 3.95 1o7dC1 SER 433 HB3 -0.08 0.06 0.06 -0.04 3.93 3.93 1o7dC1 ALA 434 H -0.03 0.07 -0.15 -0.55 8.40 7.74 1o7dC1 ALA 434 HA -0.03 0.07 0.40 -0.75 4.34 4.02 1o7dC1 ALA 434 HB3 -0.02 0.03 0.06 -0.04 1.41 1.44 1o7dC1 PRO 435 HA -0.00 0.05 0.46 -0.51 4.44 4.44 1o7dC1 PRO 435 HB2 0.01 0.10 0.05 -0.04 2.28 2.39 1o7dC1 PRO 435 HB3 0.00 0.03 0.11 -0.04 2.02 2.12 1o7dC1 PRO 435 HG2 -0.03 0.13 0.11 -0.04 2.03 2.20 1o7dC1 PRO 435 HG3 -0.01 0.05 0.11 -0.04 2.03 2.14 1o7dC1 PRO 435 HD2 -0.03 -0.12 -0.31 -0.04 3.68 3.18 1o7dC1 PRO 435 HD3 -0.01 0.12 0.06 -0.04 3.65 3.77 1o7dC1 LEU 436 H -0.04 0.25 -0.23 -0.55 8.37 7.80 1o7dC1 LEU 436 HA 0.00 0.07 0.57 -0.75 4.35 4.24 1o7dC1 LEU 436 HB2 -0.10 0.26 0.02 -0.04 1.64 1.78 1o7dC1 LEU 436 HB3 -0.12 0.07 0.09 -0.04 1.64 1.64 1o7dC1 LEU 436 HG -0.13 -0.03 -0.16 -0.04 1.64 1.28 1o7dC1 LEU 436 HD13 -0.04 -0.02 -0.04 -0.04 0.93 0.79 1o7dC1 LEU 436 HD23 -0.43 0.01 -0.06 -0.04 0.89 0.37 1o7dC1 ASN 437 H -0.05 0.41 -0.09 -0.55 8.53 8.26 1o7dC1 ASN 437 HA -0.04 0.04 0.40 -0.75 4.76 4.41 1o7dC1 ASN 437 HB2 -0.05 0.05 0.12 -0.04 2.88 2.97 1o7dC1 ASN 437 HB3 -0.03 0.08 0.12 -0.04 2.79 2.92 1o7dC1 ASN 437 HD21 -0.02 -0.01 -0.06 -0.04 7.03 6.90 1o7dC1 ASN 437 HD22 -0.02 0.02 -0.18 -0.04 7.74 7.51 1o7dC1 GLU 438 H -0.01 0.43 -0.26 -0.55 8.60 8.21 1o7dC1 GLU 438 HA -0.00 0.05 0.52 -0.75 4.29 4.11 1o7dC1 GLU 438 HB2 -0.00 0.11 0.11 -0.04 2.09 2.27 1o7dC1 GLU 438 HB3 0.01 0.12 0.11 -0.04 1.99 2.18 1o7dC1 GLU 438 HG2 0.01 -0.04 -0.07 -0.04 2.34 2.19 1o7dC1 GLU 438 HG3 0.00 -0.02 0.04 -0.04 2.34 2.33 1o7dC1 ALA 439 H 0.01 0.48 -0.06 -0.55 8.40 8.29 1o7dC1 ALA 439 HA 0.04 -0.01 0.46 -0.75 4.34 4.07 1o7dC1 ALA 439 HB3 0.06 0.04 -0.01 -0.04 1.41 1.45 1o7dC1 MET 440 H 0.00 0.55 -0.21 -0.55 8.47 8.27 1o7dC1 MET 440 HA 0.01 0.02 0.42 -0.75 4.52 4.21 1o7dC1 MET 440 HB2 -0.02 0.12 0.11 -0.04 2.15 2.32 1o7dC1 MET 440 HB3 -0.02 -0.02 -0.04 -0.04 2.03 1.92 1o7dC1 MET 440 HG2 -0.00 0.03 0.03 -0.04 2.63 2.64 1o7dC1 MET 440 HG3 -0.04 -0.02 -0.01 -0.04 2.56 2.44 1o7dC1 MET 440 HE3 -0.01 -0.00 -0.01 -0.04 2.10 2.04 1o7dC1 ALA 441 H -0.00 0.25 -0.51 -0.55 8.40 7.59 1o7dC1 ALA 441 HA -0.00 0.06 0.50 -0.75 4.34 4.14 1o7dC1 ALA 441 HB3 0.00 0.06 0.14 -0.04 1.41 1.57 1o7dC1 VAL 442 H 0.01 0.50 -0.00 -0.55 8.24 8.20 1o7dC1 VAL 442 HA 0.02 -0.01 0.37 -0.75 4.13 3.76 1o7dC1 VAL 442 HB 0.04 0.13 0.20 -0.04 2.12 2.46 1o7dC1 VAL 442 HG13 0.12 -0.03 -0.08 -0.04 0.97 0.94 1o7dC1 VAL 442 HG23 0.03 0.07 0.07 -0.04 0.95 1.08 1o7dC1 LEU 443 H -0.04 0.65 -0.15 -0.55 8.37 8.29 1o7dC1 LEU 443 HA -0.37 -0.08 0.35 -0.75 4.35 3.49 1o7dC1 LEU 443 HB2 -0.05 0.14 0.06 -0.04 1.64 1.74 1o7dC1 LEU 443 HB3 -0.12 -0.07 0.09 -0.04 1.64 1.50 1o7dC1 LEU 443 HG -0.02 0.21 0.07 -0.04 1.64 1.86 1o7dC1 LEU 443 HD13 0.01 -0.01 -0.06 -0.04 0.93 0.83 1o7dC1 LEU 443 HD23 -0.18 -0.01 -0.08 -0.04 0.89 0.57 1o7dC1 GLN 444 H -0.03 0.49 -0.89 -0.55 8.47 7.49 1o7dC1 GLN 444 HA -0.03 0.03 0.60 -0.75 4.36 4.21 1o7dC1 GLN 444 HB2 0.00 0.23 0.16 -0.04 2.15 2.50 1o7dC1 GLN 444 HB3 -0.00 -0.12 0.15 -0.04 2.02 2.01 1o7dC1 GLN 444 HG2 -0.02 0.61 0.22 -0.04 2.40 3.17 1o7dC1 GLN 444 HG3 -0.01 -0.12 0.07 -0.04 2.39 2.28 1o7dC1 GLN 444 HE21 -0.01 -0.05 -0.01 -0.04 6.97 6.86 1o7dC1 GLN 444 HE22 -0.01 -0.02 -0.01 -0.04 7.69 7.60 1o7dC1 HIS 445 H 0.02 0.60 -0.18 -0.55 8.41 8.30 1o7dC1 HIS 445 HA -0.01 0.05 0.39 -0.75 4.63 4.30 1o7dC1 HIS 445 HB2 -0.07 0.19 0.21 -0.04 3.26 3.55 1o7dC1 HIS 445 HB3 -0.17 -0.11 0.06 -0.04 3.20 2.93 1o7dC1 HIS 445 HD2 -0.05 0.11 0.10 -0.04 6.97 7.08 1o7dC1 HIS 445 HE1 -0.45 0.08 -0.01 -0.04 7.75 7.33 1o7dC1 HIS 446 H -1.61 0.13 0.18 -0.55 8.41 6.56 1o7dC1 HIS 446 HA -0.18 0.29 0.74 -0.75 4.63 4.72 1o7dC1 HIS 446 HB2 -0.16 0.03 0.15 -0.04 3.26 3.24 1o7dC1 HIS 446 HB3 -0.20 0.07 0.10 -0.04 3.20 3.12 1o7dC1 HIS 446 HD2 -0.33 0.02 0.09 -0.04 6.97 6.71 1o7dC1 HIS 446 HE1 0.03 0.01 -0.01 -0.04 7.75 7.73 1o7dC1 ASP 447 H -0.29 0.03 -0.16 -0.55 8.40 7.44 1o7dC1 ASP 447 HA 0.02 0.26 0.77 -0.75 4.63 4.92 1o7dC1 ASP 447 HB2 0.30 -0.03 -0.07 -0.04 2.71 2.87 1o7dC1 ASP 447 HB3 0.11 0.03 -0.10 -0.04 2.70 2.71 1o7dC1 ALA 448 H -0.03 0.12 -0.41 -0.55 8.40 7.54 1o7dC1 ALA 448 HA -0.11 0.16 0.73 -0.75 4.34 4.37 1o7dC1 ALA 448 HB3 -0.68 0.07 0.04 -0.04 1.41 0.80 1o7dC1 VAL 449 H -0.14 0.52 0.14 -0.55 8.24 8.20 1o7dC1 VAL 449 HA -0.07 0.05 0.41 -0.75 4.13 3.77 1o7dC1 VAL 449 HB -0.07 0.18 0.18 -0.04 2.12 2.37 1o7dC1 VAL 449 HG13 -0.04 0.03 -0.04 -0.04 0.97 0.88 1o7dC1 VAL 449 HG23 -0.02 -0.01 -0.00 -0.04 0.95 0.87 1o7dC1 SER 450 H -0.04 0.05 -0.50 -0.55 8.46 7.42 1o7dC1 SER 450 HA -0.01 0.09 0.36 -0.75 4.49 4.18 1o7dC1 SER 450 HB2 0.01 0.00 0.01 -0.04 3.95 3.93 1o7dC1 SER 450 HB3 -0.01 0.02 0.02 -0.04 3.93 3.92 1o7dC1 GLY 451 H -0.01 0.43 -0.84 -0.55 8.43 7.47 1o7dC1 GLY 451 HA2 0.04 0.06 0.26 -0.51 4.01 3.86 1o7dC1 GLY 451 HA3 0.02 0.05 0.36 -0.51 4.01 3.93 1o7dC1 THR 452 H 0.03 0.03 -0.42 -0.55 8.28 7.38 1o7dC1 THR 452 HA 0.03 0.24 0.80 -0.75 4.39 4.70 1o7dC1 THR 452 HB 0.04 -0.06 0.18 -0.04 4.32 4.44 1o7dC1 THR 452 HG23 0.02 0.04 -0.16 -0.04 1.22 1.07 1o7dC1 SER 453 H 0.06 0.16 -0.36 -0.55 8.46 7.78 1o7dC1 SER 453 HA 0.03 0.14 0.91 -0.75 4.49 4.82 1o7dC1 SER 453 HB2 -0.01 -0.18 0.07 -0.04 3.95 3.79 1o7dC1 SER 453 HB3 0.15 0.05 -0.06 -0.04 3.93 4.03 1o7dC1 ARG 454 H -0.06 0.08 0.14 -0.55 8.46 8.06 1o7dC1 ARG 454 HA 0.01 0.19 0.50 -0.75 4.34 4.29 1o7dC1 ARG 454 HB2 -0.16 -0.03 0.15 -0.04 1.90 1.81 1o7dC1 ARG 454 HB3 0.11 -0.09 0.12 -0.04 1.80 1.89 1o7dC1 ARG 454 HG2 0.04 0.07 0.06 -0.04 1.67 1.81 1o7dC1 ARG 454 HG3 0.02 0.05 0.06 -0.04 1.67 1.76 1o7dC1 ARG 454 HD2 0.12 0.01 0.04 -0.04 3.22 3.35 1o7dC1 ARG 454 HD3 0.17 -0.04 0.05 -0.04 3.22 3.36 1o7dC1 GLN 455 H 0.05 0.20 0.18 -0.55 8.47 8.35 1o7dC1 GLN 455 HA 0.02 0.17 0.40 -0.75 4.36 4.19 1o7dC1 GLN 455 HB2 0.04 0.08 0.17 -0.04 2.15 2.39 1o7dC1 GLN 455 HB3 0.07 -0.05 0.13 -0.04 2.02 2.13 1o7dC1 GLN 455 HG2 0.02 0.05 0.01 -0.04 2.40 2.44 1o7dC1 GLN 455 HG3 0.03 -0.02 -0.15 -0.04 2.39 2.21 1o7dC1 GLN 455 HE21 0.02 0.07 -0.02 -0.04 6.97 6.99 1o7dC1 GLN 455 HE22 0.02 -0.06 -0.03 -0.04 7.69 7.58 1o7dC1 HIS 456 H 0.26 0.12 -0.09 -0.55 8.41 8.16 1o7dC1 HIS 456 HA -0.04 0.14 0.49 -0.75 4.63 4.46 1o7dC1 HIS 456 HB2 -0.05 0.05 0.06 -0.04 3.26 3.28 1o7dC1 HIS 456 HB3 -0.03 0.05 0.09 -0.04 3.20 3.26 1o7dC1 HIS 456 HD2 -0.06 0.03 -0.10 -0.04 6.97 6.80 1o7dC1 HIS 456 HE1 -0.03 0.04 0.02 -0.04 7.75 7.73 1o7dC1 VAL 457 H -0.53 0.13 -0.33 -0.55 8.24 6.96 1o7dC1 VAL 457 HA -0.43 0.07 0.48 -0.75 4.13 3.50 1o7dC1 VAL 457 HB -0.32 0.10 0.06 -0.04 2.12 1.91 1o7dC1 VAL 457 HG13 -0.64 0.01 -0.09 -0.04 0.97 0.21 1o7dC1 VAL 457 HG23 -0.59 -0.01 0.01 -0.04 0.95 0.32 1o7dC1 ALA 458 H -0.10 0.49 -0.19 -0.55 8.40 8.04 1o7dC1 ALA 458 HA 0.22 0.05 0.46 -0.75 4.34 4.31 1o7dC1 ALA 458 HB3 0.05 0.05 0.04 -0.04 1.41 1.51 1o7dC1 ASN 459 H -0.04 0.31 -0.33 -0.55 8.53 7.92 1o7dC1 ASN 459 HA 0.01 0.09 0.60 -0.75 4.76 4.71 1o7dC1 ASN 459 HB2 0.00 0.08 0.20 -0.04 2.88 3.12 1o7dC1 ASN 459 HB3 -0.00 -0.03 0.03 -0.04 2.79 2.75 1o7dC1 ASN 459 HD21 0.02 -0.04 -0.09 -0.04 7.03 6.87 1o7dC1 ASN 459 HD22 0.03 -0.07 -0.04 -0.04 7.74 7.62 1o7dC1 ASP 460 H -0.10 0.54 -0.02 -0.55 8.40 8.27 1o7dC1 ASP 460 HA -0.03 0.03 0.43 -0.75 4.63 4.30 1o7dC1 ASP 460 HB2 -0.08 0.02 0.12 -0.04 2.71 2.74 1o7dC1 ASP 460 HB3 -0.23 0.06 0.14 -0.04 2.70 2.63 1o7dC1 TYR 461 H -0.05 0.32 -0.53 -0.55 8.29 7.49 1o7dC1 TYR 461 HA -0.01 0.04 0.45 -0.75 4.56 4.28 1o7dC1 TYR 461 HB2 -0.02 0.12 0.13 -0.04 3.06 3.26 1o7dC1 TYR 461 HB3 -0.00 -0.01 -0.06 -0.04 2.98 2.86 1o7dC1 TYR 461 HD2 -0.02 -0.01 -0.05 -0.04 7.15 7.02 1o7dC1 TYR 461 HE2 -0.05 0.02 -0.14 -0.04 6.85 6.64 1o7dC1 ALA 462 H 0.10 0.40 -0.14 -0.55 8.40 8.21 1o7dC1 ALA 462 HA 0.05 0.03 0.40 -0.75 4.34 4.07 1o7dC1 ALA 462 HB3 0.01 0.05 0.13 -0.04 1.41 1.55 1o7dC1 ARG 463 H 0.02 0.42 -0.34 -0.55 8.46 8.00 1o7dC1 ARG 463 HA -0.01 0.01 0.44 -0.75 4.34 4.03 1o7dC1 GLN 464 H 0.05 0.55 -0.14 -0.55 8.47 8.39 1o7dC1 GLN 464 HA 0.04 -0.00 0.41 -0.75 4.36 4.05 1o7dC1 GLN 464 HB2 0.10 0.17 0.19 -0.04 2.15 2.57 1o7dC1 GLN 464 HB3 0.06 -0.07 0.03 -0.04 2.02 2.00 1o7dC1 GLN 464 HG2 0.03 -0.05 0.06 -0.04 2.40 2.40 1o7dC1 GLN 464 HG3 0.03 0.13 0.12 -0.04 2.39 2.63 1o7dC1 GLN 464 HE21 0.08 -0.05 -0.03 -0.04 6.97 6.92 1o7dC1 GLN 464 HE22 0.02 0.08 -0.07 -0.04 7.69 7.67 1o7dC1 LEU 465 H 0.07 0.39 -0.35 -0.55 8.37 7.94 1o7dC1 LEU 465 HA 0.15 0.02 0.49 -0.75 4.35 4.26 1o7dC1 LEU 465 HB2 0.06 0.16 0.17 -0.04 1.64 1.99 1o7dC1 LEU 465 HB3 0.17 -0.04 -0.07 -0.04 1.64 1.66 1o7dC1 LEU 465 HG 0.08 0.09 -0.03 -0.04 1.64 1.74 1o7dC1 LEU 465 HD13 0.12 -0.01 -0.03 -0.04 0.93 0.97 1o7dC1 LEU 465 HD23 0.12 -0.02 -0.14 -0.04 0.89 0.81 1o7dC1 SER 466 H 0.01 0.59 -0.01 -0.55 8.46 8.50 1o7dC1 SER 466 HA -0.19 0.01 0.48 -0.75 4.49 4.04 1o7dC1 SER 466 HB2 -0.10 0.08 0.15 -0.04 3.95 4.04 1o7dC1 SER 466 HB3 -0.03 0.09 0.19 -0.04 3.93 4.13 1o7dC1 GLU 467 H 0.04 0.56 -0.15 -0.55 8.60 8.50 1o7dC1 GLU 467 HA 0.04 0.02 0.46 -0.75 4.29 4.05 1o7dC1 GLU 467 HB2 0.03 0.13 0.11 -0.04 2.09 2.32 1o7dC1 GLU 467 HB3 0.02 -0.05 0.10 -0.04 1.99 2.03 1o7dC1 GLU 467 HG2 0.01 -0.04 0.04 -0.04 2.34 2.32 1o7dC1 GLU 467 HG3 0.01 0.02 0.04 -0.04 2.34 2.37 1o7dC1 GLY 468 H 0.15 0.34 -0.66 -0.55 8.43 7.72 1o7dC1 GLY 468 HA2 0.04 0.04 0.59 -0.51 4.01 4.17 1o7dC1 GLY 468 HA3 0.08 0.05 0.15 -0.51 4.01 3.78 1o7dC1 TRP 469 H 0.36 0.44 -0.12 -0.55 7.97 8.10 1o7dC1 TRP 469 HA -0.10 0.03 0.50 -0.75 4.62 4.30 1o7dC1 TRP 469 HB2 -0.06 0.26 0.23 -0.04 3.23 3.61 1o7dC1 TRP 469 HB3 -0.11 -0.08 0.03 -0.04 3.23 3.03 1o7dC1 TRP 469 HD1 -0.04 0.43 0.10 -0.04 7.22 7.68 1o7dC1 TRP 469 HE1 -0.03 -0.02 -0.04 -0.04 10.20 10.08 1o7dC1 TRP 469 HE3 -0.11 -0.04 0.01 -0.04 7.59 7.40 1o7dC1 TRP 469 HZ2 -0.02 0.01 -0.01 -0.04 7.44 7.39 1o7dC1 TRP 469 HZ3 -0.01 -0.02 -0.01 -0.04 7.13 7.05 1o7dC1 TRP 469 HH2 -0.00 0.02 0.01 -0.04 7.19 7.17 1o7dC1 ARG 470 H 0.10 0.25 -0.28 -0.55 8.46 7.98 1o7dC1 ARG 470 HA -0.00 0.06 0.49 -0.75 4.34 4.13 1o7dC1 PRO 471 HA -0.02 0.04 0.46 -0.51 4.44 4.41 1o7dC1 PRO 471 HB2 -0.03 0.36 0.21 -0.04 2.28 2.77 1o7dC1 PRO 471 HB3 -0.02 -0.11 0.25 -0.04 2.02 2.10 1o7dC1 PRO 471 HG2 -0.00 0.06 0.16 -0.04 2.03 2.21 1o7dC1 PRO 471 HG3 -0.00 0.01 0.13 -0.04 2.03 2.13 1o7dC1 PRO 471 HD2 0.01 0.18 -0.08 -0.04 3.68 3.75 1o7dC1 PRO 471 HD3 0.02 0.12 0.16 -0.04 3.65 3.91 1o7dC1 CYS 472 H -0.08 0.28 -0.63 -0.55 8.50 7.52 1o7dC1 CYS 472 HA -0.12 0.01 0.32 -0.75 4.58 4.04 1o7dC1 CYS 472 HB2 -0.21 0.16 0.13 -0.04 2.97 3.01 1o7dC1 CYS 472 HB3 -0.28 0.01 -0.09 -0.04 2.97 2.57 1o7dC1 GLU 473 H -0.22 0.55 0.00 -0.55 8.60 8.38 1o7dC1 GLU 473 HA -0.37 0.04 0.52 -0.75 4.29 3.73 1o7dC1 GLU 473 HB2 -0.89 -0.04 0.01 -0.04 2.09 1.12 1o7dC1 GLU 473 HB3 -1.84 -0.03 0.09 -0.04 1.99 0.17 1o7dC1 GLU 473 HG2 -0.28 0.57 0.35 -0.04 2.34 2.94 1o7dC1 GLU 473 HG3 -0.21 0.07 0.19 -0.04 2.34 2.35 1o7dC1 VAL 474 H -0.08 0.37 -0.41 -0.55 8.24 7.57 1o7dC1 VAL 474 HA 0.05 0.06 0.48 -0.75 4.13 3.96 1o7dC1 VAL 474 HB -0.02 0.16 0.23 -0.04 2.12 2.45 1o7dC1 VAL 474 HG13 0.02 0.01 -0.04 -0.04 0.97 0.91 1o7dC1 VAL 474 HG23 0.00 0.07 -0.02 -0.04 0.95 0.96 1o7dC1 LEU 475 H -0.05 0.43 -0.10 -0.55 8.37 8.10 1o7dC1 LEU 475 HA -0.02 0.06 0.35 -0.75 4.35 3.99 1o7dC1 LEU 475 HB2 -0.06 -0.04 -0.08 -0.04 1.64 1.43 1o7dC1 LEU 475 HB3 -0.08 0.18 0.06 -0.04 1.64 1.76 1o7dC1 LEU 475 HG -0.05 -0.03 -0.06 -0.04 1.64 1.46 1o7dC1 LEU 475 HD13 -0.04 0.01 -0.08 -0.04 0.93 0.78 1o7dC1 LEU 475 HD23 -0.07 -0.03 -0.08 -0.04 0.89 0.67 1o7dC1 MET 476 H -0.06 0.44 -0.29 -0.55 8.47 8.02 1o7dC1 MET 476 HA -0.08 0.02 0.41 -0.75 4.52 4.12 1o7dC1 MET 476 HB2 0.12 0.03 0.10 -0.04 2.15 2.36 1o7dC1 MET 476 HB3 0.03 -0.03 0.02 -0.04 2.03 2.01 1o7dC1 MET 476 HG2 -0.14 -0.05 -0.02 -0.04 2.63 2.38 1o7dC1 MET 476 HG3 -0.14 0.53 0.06 -0.04 2.56 2.97 1o7dC1 MET 476 HE3 -0.02 -0.00 -0.03 -0.04 2.10 2.01 1o7dC1 SER 477 H 0.06 0.45 -0.38 -0.55 8.46 8.03 1o7dC1 SER 477 HA -0.27 0.00 0.52 -0.75 4.49 3.99 1o7dC1 SER 477 HB2 0.13 0.14 0.24 -0.04 3.95 4.42 1o7dC1 SER 477 HB3 0.27 -0.05 0.05 -0.04 3.93 4.16 1o7dC1 ASN 478 H 0.04 0.49 -0.02 -0.55 8.53 8.49 1o7dC1 ASN 478 HA 0.09 0.01 0.35 -0.75 4.76 4.46 1o7dC1 ASN 478 HB2 0.01 0.09 0.13 -0.04 2.88 3.06 1o7dC1 ASN 478 HB3 0.03 -0.03 0.04 -0.04 2.79 2.78 1o7dC1 ASN 478 HD21 0.02 -0.01 -0.02 -0.04 7.03 6.98 1o7dC1 ASN 478 HD22 0.01 -0.00 0.01 -0.04 7.74 7.71 1o7dC1 ALA 479 H -0.01 0.59 -0.21 -0.55 8.40 8.22 1o7dC1 ALA 479 HA 0.05 -0.00 0.35 -0.75 4.34 3.99 1o7dC1 ALA 479 HB3 -0.02 0.02 0.07 -0.04 1.41 1.44 1o7dC1 LEU 480 H -0.13 0.51 -0.17 -0.55 8.37 8.03 1o7dC1 LEU 480 HA -0.05 -0.01 0.39 -0.75 4.35 3.93 1o7dC1 LEU 480 HB2 -0.78 0.09 0.16 -0.04 1.64 1.07 1o7dC1 LEU 480 HB3 -0.46 -0.08 -0.04 -0.04 1.64 1.02 1o7dC1 LEU 480 HG -0.28 0.22 0.13 -0.04 1.64 1.68 1o7dC1 LEU 480 HD13 -0.64 -0.04 -0.03 -0.04 0.93 0.18 1o7dC1 LEU 480 HD23 -0.26 -0.03 -0.08 -0.04 0.89 0.49 1o7dC1 ALA 481 H 0.07 0.74 0.01 -0.55 8.40 8.67 1o7dC1 ALA 481 HA 0.28 0.03 0.33 -0.75 4.34 4.23 1o7dC1 ALA 481 HB3 0.24 0.01 0.05 -0.04 1.41 1.67 1o7dC1 HIS 482 H 0.19 0.61 -0.31 -0.55 8.41 8.36 1o7dC1 HIS 482 HA 0.06 -0.01 0.39 -0.75 4.63 4.31 1o7dC1 HIS 482 HB2 0.04 -0.03 0.10 -0.04 3.26 3.34 1o7dC1 HIS 482 HB3 0.05 0.16 0.19 -0.04 3.20 3.56 1o7dC1 HIS 482 HD2 0.05 0.01 -0.08 -0.04 6.97 6.90 1o7dC1 HIS 482 HE1 0.03 -0.05 -0.01 -0.04 7.75 7.68 1o7dC1 LEU 483 H 0.16 0.63 0.10 -0.55 8.37 8.71 1o7dC1 LEU 483 HA 0.00 0.01 0.43 -0.75 4.35 4.04 1o7dC1 LEU 483 HB2 0.28 -0.01 0.13 -0.04 1.64 2.00 1o7dC1 LEU 483 HB3 0.32 -0.06 0.05 -0.04 1.64 1.91 1o7dC1 LEU 483 HG 0.21 0.16 0.11 -0.04 1.64 2.08 1o7dC1 LEU 483 HD13 0.25 -0.03 -0.06 -0.04 0.93 1.04 1o7dC1 LEU 483 HD23 0.13 -0.02 0.01 -0.04 0.89 0.97 1o7dC1 SER 484 H 0.10 0.75 -0.13 -0.55 8.46 8.63 1o7dC1 SER 484 HA 0.14 0.20 1.00 -0.75 4.49 5.08 1o7dC1 SER 484 HB2 0.10 -0.06 0.09 -0.04 3.95 4.04 1o7dC1 SER 484 HB3 0.04 -0.03 -0.05 -0.04 3.93 3.85 1o7dC1 GLY 485 H 0.06 0.69 0.02 -0.55 8.43 8.65 1o7dC1 GLY 485 HA2 0.03 0.06 0.38 -0.51 4.01 3.97 1o7dC1 GLY 485 HA3 0.02 0.00 0.41 -0.51 4.01 3.93 1o7dC1 LEU 486 H 0.07 -0.01 -0.86 -0.55 8.37 7.03 1o7dC1 LEU 486 HA -0.00 -0.04 0.35 -0.75 4.35 3.90 1o7dC1 LEU 486 HB2 0.04 0.07 -0.01 -0.04 1.64 1.70 1o7dC1 LEU 486 HB3 0.11 -0.00 -0.04 -0.04 1.64 1.67 1o7dC1 LEU 486 HG -0.07 -0.10 -0.02 -0.04 1.64 1.40 1o7dC1 LEU 486 HD13 0.03 0.00 -0.08 -0.04 0.93 0.85 1o7dC1 LEU 486 HD23 -0.39 0.01 -0.26 -0.04 0.89 0.20 1o7dC1 LYS 487 H -0.04 0.03 0.17 -0.55 8.42 8.03 1o7dC1 LYS 487 HA -0.04 0.23 0.61 -0.75 4.32 4.36 1o7dC1 GLU 488 H -0.16 -0.02 -0.08 -0.55 8.60 7.80 1o7dC1 GLU 488 HA -0.13 0.03 0.37 -0.75 4.29 3.81 1o7dC1 GLU 488 HB2 -0.27 -0.03 -0.06 -0.04 2.09 1.69 1o7dC1 GLU 488 HB3 -0.19 0.12 -0.11 -0.04 1.99 1.77 1o7dC1 GLU 488 HG2 -0.07 0.02 -0.01 -0.04 2.34 2.24 1o7dC1 GLU 488 HG3 -0.07 0.02 0.02 -0.04 2.34 2.27 1o7dC1 ASP 489 H -0.12 0.08 0.16 -0.55 8.40 7.97 1o7dC1 ASP 489 HA -0.13 0.09 0.66 -0.75 4.63 4.50 1o7dC1 ASP 489 HB2 -0.03 -0.05 0.20 -0.04 2.71 2.78 1o7dC1 ASP 489 HB3 0.01 0.06 0.09 -0.04 2.70 2.83 1o7dC1 PHE 490 H -0.02 0.12 0.16 -0.55 8.34 8.05 1o7dC1 PHE 490 HA -0.07 0.07 0.42 -0.75 4.62 4.29 1o7dC1 PHE 490 HB2 -0.03 -0.03 0.02 -0.04 3.15 3.08 1o7dC1 PHE 490 HB3 -0.24 -0.02 0.11 -0.04 3.06 2.87 1o7dC1 PHE 490 HD2 -0.05 -0.05 0.04 -0.04 7.28 7.17 1o7dC1 PHE 490 HE2 -0.05 -0.01 -0.04 -0.04 7.38 7.24 1o7dC1 PHE 490 HZ -0.06 -0.00 -0.20 -0.04 7.32 7.02 1o7dC1 ALA 491 H -0.06 0.35 0.23 -0.55 8.40 8.37 1o7dC1 ALA 491 HA 0.17 0.09 0.51 -0.75 4.34 4.36 1o7dC1 ALA 491 HB3 0.04 0.03 -0.05 -0.04 1.41 1.40 1o7dC1 PHE 492 H 0.31 0.20 0.18 -0.55 8.34 8.47 1o7dC1 PHE 492 HA 0.06 0.24 1.05 -0.75 4.62 5.22 1o7dC1 PHE 492 HB2 0.09 -0.02 0.07 -0.04 3.15 3.25 1o7dC1 PHE 492 HB3 0.11 0.02 -0.01 -0.04 3.06 3.14 1o7dC1 PHE 492 HD2 0.07 -0.03 -0.08 -0.04 7.28 7.20 1o7dC1 PHE 492 HE2 -0.02 0.06 -0.07 -0.04 7.38 7.31 1o7dC1 PHE 492 HZ -0.10 0.02 -0.06 -0.04 7.32 7.13 1o7dC1 CYS 493 H 0.14 0.26 0.12 -0.55 8.50 8.47 1o7dC1 CYS 493 HA 0.07 0.15 1.01 -0.75 4.58 5.05 1o7dC1 ARG 494 H 0.06 0.26 0.06 -0.55 8.46 8.29 1o7dC1 ARG 494 HA 0.05 0.15 0.54 -0.75 4.34 4.33 1o7dC1 ARG 494 HB2 -0.05 0.01 0.10 -0.04 1.90 1.92 1o7dC1 ARG 494 HB3 -0.17 0.04 0.08 -0.04 1.80 1.70 1o7dC1 ARG 494 HG2 -0.11 0.04 0.01 -0.04 1.67 1.57 1o7dC1 ARG 494 HG3 0.09 -0.05 -0.07 -0.04 1.67 1.61 1o7dC1 ARG 494 HD2 -0.05 0.01 0.02 -0.04 3.22 3.15 1o7dC1 ARG 494 HD3 -0.24 0.01 0.01 -0.04 3.22 2.97 1o7dC1 LYS 495 H 0.00 0.13 -0.12 -0.55 8.42 7.88 1o7dC1 LYS 495 HA -0.02 0.28 1.04 -0.75 4.32 4.86 1o7dC1 LYS 495 HB2 -0.01 0.21 0.09 -0.04 1.87 2.12 1o7dC1 LYS 495 HB3 -0.02 -0.02 0.15 -0.04 1.79 1.86 1o7dC1 LYS 495 HG2 -0.05 0.06 -0.10 -0.04 1.46 1.33 1o7dC1 LYS 495 HG3 -0.03 -0.10 -0.08 -0.04 1.46 1.20 1o7dC1 LYS 495 HD2 -0.02 -0.00 -0.04 -0.04 1.69 1.58 1o7dC1 LYS 495 HD3 -0.02 0.03 -0.03 -0.04 1.68 1.62 1o7dC1 LYS 495 HE2 -0.04 0.02 -0.04 -0.04 2.99 2.89 1o7dC1 LYS 495 HE3 -0.03 -0.03 -0.03 -0.04 2.99 2.85 1o7dC1 LEU 496 H 0.03 0.33 -0.27 -0.55 8.37 7.92 1o7dC1 LEU 496 HA 0.00 0.02 0.36 -0.75 4.35 3.98 1o7dC1 LEU 496 HB2 0.06 0.02 0.03 -0.04 1.64 1.71 1o7dC1 LEU 496 HB3 0.04 0.08 0.07 -0.04 1.64 1.79 1o7dC1 LEU 496 HG 0.06 0.22 0.14 -0.04 1.64 2.02 1o7dC1 LEU 496 HD13 0.08 0.02 0.05 -0.04 0.93 1.04 1o7dC1 LEU 496 HD23 -0.00 -0.00 0.03 -0.04 0.89 0.88 1o7dC1 ASN 497 H 0.01 0.05 -0.71 -0.55 8.53 7.34 1o7dC1 ASN 497 HA 0.02 0.05 0.33 -0.75 4.76 4.40 1o7dC1 ASN 497 HB2 0.00 0.04 0.08 -0.04 2.88 2.97 1o7dC1 ASN 497 HB3 -0.01 0.01 -0.02 -0.04 2.79 2.73 1o7dC1 ASN 497 HD21 -0.01 -0.02 -0.00 -0.04 7.03 6.96 1o7dC1 ASN 497 HD22 -0.03 -0.00 -0.00 -0.04 7.74 7.66 1o7dC1 ILE 498 H -0.01 0.68 -0.33 -0.55 8.25 8.04 1o7dC1 ILE 498 HA -0.01 0.20 0.84 -0.75 4.18 4.46 1o7dC1 ILE 498 HB -0.01 -0.01 0.14 -0.04 1.89 1.97 1o7dC1 ILE 498 HG12 -0.01 0.03 -0.00 -0.04 1.49 1.46 1o7dC1 ILE 498 HG13 -0.01 0.00 -0.24 -0.04 1.21 0.92 1o7dC1 ILE 498 HG23 -0.01 -0.03 -0.25 -0.04 0.93 0.60 1o7dC1 ILE 498 HD13 -0.02 -0.02 -0.05 -0.04 0.88 0.75 1o7dC1 SER 499 H -0.01 0.39 -0.04 -0.55 8.46 8.26 1o7dC1 SER 499 HA -0.02 0.03 0.27 -0.75 4.49 4.02 1o7dC1 SER 499 HB2 -0.01 0.25 0.14 -0.04 3.95 4.29 1o7dC1 SER 499 HB3 -0.02 -0.03 0.12 -0.04 3.93 3.96 1o7dC1 ILE 500 H -0.01 0.21 -0.18 -0.55 8.25 7.73 1o7dC1 ILE 500 HA -0.02 0.21 0.84 -0.75 4.18 4.46 1o7dC1 ILE 500 HB -0.01 -0.05 -0.05 -0.04 1.89 1.73 1o7dC1 ILE 500 HG12 -0.01 0.07 -0.08 -0.04 1.49 1.43 1o7dC1 ILE 500 HG13 -0.01 0.11 -0.95 -0.04 1.21 0.32 1o7dC1 ILE 500 HG23 -0.01 -0.02 -0.17 -0.04 0.93 0.68 1o7dC1 ILE 500 HD13 -0.01 -0.02 -0.10 -0.04 0.88 0.71 1o7dC1 CYS 501 H -0.02 0.29 -0.10 -0.55 8.50 8.12 1o7dC1 CYS 501 HA -0.01 0.07 0.51 -0.75 4.58 4.39 1o7dC1 CYS 501 HB2 -0.03 0.10 -0.12 -0.04 2.97 2.88 1o7dC1 CYS 501 HB3 -0.06 0.11 0.03 -0.04 2.97 3.01 1o7dC1 PRO 502 HA -0.01 0.12 0.35 -0.51 4.44 4.39 1o7dC1 PRO 502 HB2 0.00 -0.01 0.08 -0.04 2.28 2.31 1o7dC1 PRO 502 HB3 0.00 0.08 0.05 -0.04 2.02 2.11 1o7dC1 PRO 502 HG2 0.00 0.06 0.06 -0.04 2.03 2.11 1o7dC1 PRO 502 HG3 -0.00 0.08 0.05 -0.04 2.03 2.12 1o7dC1 PRO 502 HD2 -0.00 0.10 0.15 -0.04 3.68 3.89 1o7dC1 PRO 502 HD3 -0.01 0.13 0.01 -0.04 3.65 3.74 1o7dC1 LEU 503 H -0.04 0.08 -0.24 -0.55 8.37 7.63 1o7dC1 LEU 503 HA -0.01 0.07 0.42 -0.75 4.35 4.08 1o7dC1 LEU 503 HB2 -0.04 0.01 0.05 -0.04 1.64 1.62 1o7dC1 LEU 503 HB3 -0.12 -0.02 0.02 -0.04 1.64 1.48 1o7dC1 LEU 503 HG -0.25 0.04 -0.21 -0.04 1.64 1.18 1o7dC1 LEU 503 HD13 0.04 -0.01 0.06 -0.04 0.93 0.98 1o7dC1 LEU 503 HD23 -0.04 0.01 -0.04 -0.04 0.89 0.78 1o7dC1 THR 504 H -0.16 0.14 -0.14 -0.55 8.28 7.58 1o7dC1 THR 504 HA -0.52 0.10 0.47 -0.75 4.39 3.68 1o7dC1 THR 504 HB -0.23 0.02 -0.03 -0.04 4.32 4.03 1o7dC1 THR 504 HG23 -0.54 -0.04 -0.09 -0.04 1.22 0.51 1o7dC1 GLN 505 H -0.02 0.20 -0.45 -0.55 8.47 7.64 1o7dC1 GLN 505 HA 0.05 0.09 0.89 -0.75 4.36 4.63 1o7dC1 GLN 505 HB2 0.01 -0.05 -0.03 -0.04 2.15 2.04 1o7dC1 GLN 505 HB3 -0.01 0.09 -0.27 -0.04 2.02 1.79 1o7dC1 GLN 505 HG2 -0.02 0.30 -0.08 -0.04 2.40 2.56 1o7dC1 GLN 505 HG3 0.00 0.00 -0.14 -0.04 2.39 2.21 1o7dC1 GLN 505 HE21 -0.01 -0.00 -0.11 -0.04 6.97 6.81 1o7dC1 GLN 505 HE22 -0.00 -0.01 -0.17 -0.04 7.69 7.47 1o7dC1 THR 506 H 0.07 0.12 -0.17 -0.55 8.28 7.75 1o7dC1 THR 506 HA 0.07 0.17 0.94 -0.75 4.39 4.82 1o7dC1 THR 506 HB 0.05 0.07 0.11 -0.04 4.32 4.50 1o7dC1 THR 506 HG23 0.05 -0.03 -0.15 -0.04 1.22 1.04 1o7dC1 ALA 507 H 0.15 0.44 0.23 -0.55 8.40 8.67 1o7dC1 ALA 507 HA 0.15 0.01 0.49 -0.75 4.34 4.23 1o7dC1 ALA 507 HB3 0.35 0.01 0.06 -0.04 1.41 1.79 1o7dC1 GLU 508 H 0.11 0.08 0.21 -0.55 8.60 8.45 1o7dC1 GLU 508 HA 0.10 0.18 0.77 -0.75 4.29 4.59 1o7dC1 GLU 508 HB2 0.03 -0.04 0.12 -0.04 2.09 2.15 1o7dC1 GLU 508 HB3 -0.00 0.05 0.11 -0.04 1.99 2.11 1o7dC1 GLU 508 HG2 0.08 0.06 -0.02 -0.04 2.34 2.41 1o7dC1 GLU 508 HG3 0.08 0.03 -0.00 -0.04 2.34 2.40 1o7dC1 ARG 509 H 0.06 0.06 0.04 -0.55 8.46 8.06 1o7dC1 ARG 509 HA -0.21 0.37 0.92 -0.75 4.34 4.67 1o7dC1 ARG 509 HB2 -0.02 -0.08 -0.06 -0.04 1.90 1.69 1o7dC1 ARG 509 HB3 -0.01 -0.04 0.06 -0.04 1.80 1.77 1o7dC1 ARG 509 HG2 -0.06 0.02 0.02 -0.04 1.67 1.61 1o7dC1 ARG 509 HG3 -0.07 0.07 0.11 -0.04 1.67 1.74 1o7dC1 ARG 509 HD2 -0.03 -0.02 -0.03 -0.04 3.22 3.10 1o7dC1 ARG 509 HD3 -0.02 -0.04 -0.03 -0.04 3.22 3.09 1o7dC1 PHE 510 H -0.47 0.64 0.27 -0.55 8.34 8.22 1o7dC1 PHE 510 HA 0.02 0.09 0.58 -0.75 4.62 4.55 1o7dC1 PHE 510 HB2 0.03 -0.01 0.06 -0.04 3.15 3.19 1o7dC1 PHE 510 HB3 0.04 0.06 -0.16 -0.04 3.06 2.96 1o7dC1 PHE 510 HD2 0.07 -0.02 -0.57 -0.04 7.28 6.71 1o7dC1 PHE 510 HE2 0.08 0.08 -0.22 -0.04 7.38 7.29 1o7dC1 PHE 510 HZ -0.14 0.02 -0.18 -0.04 7.32 6.98 1o7dC1 GLN 511 H 0.24 0.16 0.16 -0.55 8.47 8.49 1o7dC1 GLN 511 HA 0.22 0.24 1.11 -0.75 4.36 5.18 1o7dC1 GLN 511 HB2 0.11 -0.05 -0.10 -0.04 2.15 2.07 1o7dC1 GLN 511 HB3 0.11 0.21 0.05 -0.04 2.02 2.35 1o7dC1 GLN 511 HG2 0.08 -0.07 -0.34 -0.04 2.40 2.02 1o7dC1 GLN 511 HG3 0.06 -0.03 -0.02 -0.04 2.39 2.36 1o7dC1 GLN 511 HE21 0.02 0.01 -0.11 -0.04 6.97 6.85 1o7dC1 GLN 511 HE22 0.03 0.04 -0.14 -0.04 7.69 7.59 1o7dC1 VAL 512 H 0.24 0.61 0.17 -0.55 8.24 8.71 1o7dC1 VAL 512 HA 0.16 0.15 0.91 -0.75 4.13 4.59 1o7dC1 VAL 512 HB 0.40 -0.05 0.09 -0.04 2.12 2.52 1o7dC1 VAL 512 HG13 0.23 -0.00 -0.22 -0.04 0.97 0.94 1o7dC1 VAL 512 HG23 0.37 0.01 -0.27 -0.04 0.95 1.01 1o7dC1 ILE 513 H 0.10 0.19 0.08 -0.55 8.25 8.06 1o7dC1 ILE 513 HA 0.14 0.32 1.00 -0.75 4.18 4.88 1o7dC1 ILE 513 HB -0.03 -0.04 0.14 -0.04 1.89 1.92 1o7dC1 ILE 513 HG12 0.05 0.02 -0.08 -0.04 1.49 1.45 1o7dC1 ILE 513 HG13 0.06 0.04 -0.13 -0.04 1.21 1.14 1o7dC1 ILE 513 HG23 -0.18 -0.00 -0.22 -0.04 0.93 0.49 1o7dC1 ILE 513 HD13 0.16 -0.04 -0.13 -0.04 0.88 0.82 1o7dC1 VAL 514 H 0.23 0.57 0.27 -0.55 8.24 8.76 1o7dC1 VAL 514 HA 0.12 0.15 0.98 -0.75 4.13 4.63 1o7dC1 VAL 514 HB 0.23 -0.03 0.09 -0.04 2.12 2.37 1o7dC1 VAL 514 HG13 0.10 0.01 -0.17 -0.04 0.97 0.87 1o7dC1 VAL 514 HG23 0.24 0.02 -0.21 -0.04 0.95 0.96 1o7dC1 TYR 515 H 0.15 0.16 0.13 -0.55 8.29 8.17 1o7dC1 TYR 515 HA 0.14 0.25 0.93 -0.75 4.56 5.13 1o7dC1 TYR 515 HB2 0.04 -0.04 -0.02 -0.04 3.06 3.00 1o7dC1 TYR 515 HB3 -0.01 -0.06 0.05 -0.04 2.98 2.92 1o7dC1 TYR 515 HD2 0.11 -0.09 -0.35 -0.04 7.15 6.78 1o7dC1 TYR 515 HE2 0.05 -0.05 -0.22 -0.04 6.85 6.59 1o7dC1 ASN 516 H -0.61 0.81 0.25 -0.55 8.53 8.44 1o7dC1 ASN 516 HA -0.12 0.15 0.93 -0.75 4.76 4.96 1o7dC1 ASN 516 HB2 -0.12 -0.04 -0.10 -0.04 2.88 2.58 1o7dC1 ASN 516 HB3 -0.19 0.18 0.03 -0.04 2.79 2.77 1o7dC1 ASN 516 HD21 -0.07 0.39 -0.01 -0.04 7.03 7.31 1o7dC1 ASN 516 HD22 -0.10 0.21 -0.43 -0.04 7.74 7.38 1o7dC1 PRO 517 HA 0.14 0.15 0.60 -0.51 4.44 4.82 1o7dC1 PRO 517 HB2 0.01 -0.01 -0.01 -0.04 2.28 2.24 1o7dC1 PRO 517 HB3 0.09 0.02 0.09 -0.04 2.02 2.18 1o7dC1 PRO 517 HG2 0.02 0.03 0.02 -0.04 2.03 2.06 1o7dC1 PRO 517 HG3 0.26 0.05 -0.09 -0.04 2.03 2.20 1o7dC1 PRO 517 HD2 -0.06 0.06 0.20 -0.04 3.68 3.84 1o7dC1 PRO 517 HD3 0.04 0.34 0.14 -0.04 3.65 4.13 1o7dC1 LEU 518 H -0.06 0.09 -0.14 -0.55 8.37 7.71 1o7dC1 LEU 518 HA -0.02 0.12 0.61 -0.75 4.35 4.30 1o7dC1 LEU 518 HB2 -0.05 0.09 0.06 -0.04 1.64 1.70 1o7dC1 LEU 518 HB3 -0.03 -0.05 0.01 -0.04 1.64 1.53 1o7dC1 LEU 518 HG -0.04 -0.02 -0.01 -0.04 1.64 1.53 1o7dC1 LEU 518 HD13 -0.03 0.01 -0.03 -0.04 0.93 0.85 1o7dC1 LEU 518 HD23 -0.02 0.01 0.01 -0.04 0.89 0.85 1o7dC1 GLY 519 H -0.02 0.14 0.14 -0.55 8.43 8.15 1o7dC1 GLY 519 HA2 -0.03 0.12 0.39 -0.51 4.01 3.98 1o7dC1 GLY 519 HA3 -0.02 0.01 0.38 -0.51 4.01 3.88 1o7dC1 ARG 520 H -0.03 0.24 -0.80 -0.55 8.46 7.31 1o7dC1 ARG 520 HA -0.02 0.10 0.61 -0.75 4.34 4.28 1o7dC1 ARG 520 HB2 -0.01 -0.03 -0.11 -0.04 1.90 1.72 1o7dC1 ARG 520 HB3 -0.01 0.00 0.09 -0.04 1.80 1.84 1o7dC1 ARG 520 HG2 -0.01 0.03 0.07 -0.04 1.67 1.72 1o7dC1 ARG 520 HG3 -0.01 -0.00 -0.69 -0.04 1.67 0.92 1o7dC1 ARG 520 HD2 -0.00 0.01 -0.03 -0.04 3.22 3.16 1o7dC1 ARG 520 HD3 -0.00 0.00 -0.04 -0.04 3.22 3.14 1o7dC1 LYS 521 H -0.01 0.08 0.12 -0.55 8.42 8.05 1o7dC1 LYS 521 HA -0.02 0.24 0.51 -0.75 4.32 4.29 1o7dC1 LYS 521 HB2 0.01 0.09 -0.04 -0.04 1.87 1.90 1o7dC1 LYS 521 HB3 -0.01 -0.08 0.08 -0.04 1.79 1.75 1o7dC1 LYS 521 HG2 0.00 -0.09 0.10 -0.04 1.46 1.44 1o7dC1 LYS 521 HG3 0.02 0.01 -0.20 -0.04 1.46 1.25 1o7dC1 LYS 521 HD2 0.02 0.02 -0.07 -0.04 1.69 1.62 1o7dC1 LYS 521 HD3 0.00 -0.01 0.00 -0.04 1.68 1.64 1o7dC1 LYS 521 HE2 0.01 -0.02 -0.00 -0.04 2.99 2.94 1o7dC1 LYS 521 HE3 0.02 -0.00 -0.05 -0.04 2.99 2.91 1o7dC1 VAL 522 H 0.01 0.80 0.37 -0.55 8.24 8.87 1o7dC1 VAL 522 HA 0.05 0.16 0.90 -0.75 4.13 4.48 1o7dC1 VAL 522 HB 0.00 0.03 0.09 -0.04 2.12 2.20 1o7dC1 VAL 522 HG13 0.11 -0.03 -0.15 -0.04 0.97 0.86 1o7dC1 VAL 522 HG23 -0.04 0.02 -0.13 -0.04 0.95 0.76 1o7dC1 ASP 523 H 0.11 0.25 -0.05 -0.55 8.40 8.16 1o7dC1 ASP 523 HA 0.12 0.15 0.64 -0.75 4.63 4.78 1o7dC1 ASP 523 HB2 0.07 0.01 -0.05 -0.04 2.71 2.70 1o7dC1 ASP 523 HB3 0.07 -0.00 0.17 -0.04 2.70 2.90 1o7dC1 TRP 524 H 0.28 0.55 -0.00 -0.55 7.97 8.24 1o7dC1 TRP 524 HA -0.02 0.13 0.87 -0.75 4.62 4.84 1o7dC1 TRP 524 HB2 -0.01 -0.07 -0.04 -0.04 3.23 3.07 1o7dC1 TRP 524 HB3 -0.02 0.05 0.01 -0.04 3.23 3.23 1o7dC1 TRP 524 HD1 -0.01 -0.03 0.03 -0.04 7.22 7.17 1o7dC1 TRP 524 HE1 -0.01 -0.02 0.01 -0.04 10.20 10.14 1o7dC1 TRP 524 HE3 -0.06 -0.06 -0.27 -0.04 7.59 7.15 1o7dC1 TRP 524 HZ2 -0.01 -0.03 0.00 -0.04 7.44 7.36 1o7dC1 TRP 524 HZ3 -0.06 -0.07 -0.08 -0.04 7.13 6.88 1o7dC1 TRP 524 HH2 -0.02 -0.05 0.00 -0.04 7.19 7.09 1o7dC1 MET 525 H -0.71 0.13 0.14 -0.55 8.47 7.49 1o7dC1 MET 525 HA -0.38 0.17 0.69 -0.75 4.52 4.25 1o7dC1 MET 525 HB2 -0.49 -0.05 0.13 -0.04 2.15 1.70 1o7dC1 MET 525 HB3 -0.46 0.08 -0.11 -0.04 2.03 1.49 1o7dC1 MET 525 HG2 -0.18 -0.04 -0.09 -0.04 2.63 2.27 1o7dC1 MET 525 HG3 -0.19 -0.00 -0.05 -0.04 2.56 2.27 1o7dC1 MET 525 HE3 -0.23 0.03 -0.02 -0.04 2.10 1.84 1o7dC1 VAL 526 H -0.66 0.61 0.35 -0.55 8.24 8.00 1o7dC1 VAL 526 HA -0.63 0.11 0.71 -0.75 4.13 3.57 1o7dC1 VAL 526 HB -1.50 -0.01 0.01 -0.04 2.12 0.58 1o7dC1 VAL 526 HG13 -0.21 -0.01 -0.14 -0.04 0.97 0.57 1o7dC1 VAL 526 HG23 -0.32 0.02 -0.11 -0.04 0.95 0.50 1o7dC1 ARG 527 H -0.27 0.15 0.02 -0.55 8.46 7.81 1o7dC1 ARG 527 HA -0.20 0.38 0.84 -0.75 4.34 4.61 1o7dC1 ARG 527 HB2 -0.28 -0.03 -0.21 -0.04 1.90 1.34 1o7dC1 ARG 527 HB3 -0.14 -0.03 0.12 -0.04 1.80 1.71 1o7dC1 ARG 527 HG2 -0.10 -0.01 -0.13 -0.04 1.67 1.38 1o7dC1 ARG 527 HG3 -0.16 0.06 -0.06 -0.04 1.67 1.47 1o7dC1 ARG 527 HD2 -0.18 -0.02 -0.11 -0.04 3.22 2.87 1o7dC1 ARG 527 HD3 -0.10 -0.01 -0.08 -0.04 3.22 2.99 1o7dC1 LEU 528 H -0.11 0.50 0.15 -0.55 8.37 8.37 1o7dC1 LEU 528 HA -0.06 0.20 0.97 -0.75 4.35 4.70 1o7dC1 LEU 528 HB2 -0.05 -0.01 -0.02 -0.04 1.64 1.52 1o7dC1 LEU 528 HB3 -0.10 0.05 -0.02 -0.04 1.64 1.52 1o7dC1 LEU 528 HG -0.07 -0.11 -0.28 -0.04 1.64 1.14 1o7dC1 LEU 528 HD13 -0.00 -0.00 -0.13 -0.04 0.93 0.76 1o7dC1 LEU 528 HD23 -0.03 0.04 -0.05 -0.04 0.89 0.81 1o7dC1 PRO 529 HA -0.04 0.30 0.80 -0.51 4.44 4.99 1o7dC1 PRO 529 HB2 -0.03 -0.08 -0.07 -0.04 2.28 2.05 1o7dC1 PRO 529 HB3 -0.02 0.18 -0.01 -0.04 2.02 2.13 1o7dC1 PRO 529 HG2 -0.03 -0.15 -0.44 -0.04 2.03 1.38 1o7dC1 PRO 529 HG3 -0.03 0.07 -0.10 -0.04 2.03 1.92 1o7dC1 PRO 529 HD2 -0.06 0.01 0.08 -0.04 3.68 3.67 1o7dC1 PRO 529 HD3 -0.05 0.18 0.19 -0.04 3.65 3.93 1o7dC1 VAL 530 H -0.02 0.35 0.18 -0.55 8.24 8.19 1o7dC1 VAL 530 HA 0.01 0.51 1.08 -0.75 4.13 4.97 1o7dC1 VAL 530 HB 0.11 -0.06 0.10 -0.04 2.12 2.23 1o7dC1 VAL 530 HG13 -0.44 0.03 -0.18 -0.04 0.97 0.35 1o7dC1 VAL 530 HG23 0.01 -0.02 -0.23 -0.04 0.95 0.66 1o7dC1 SER 531 H 0.18 0.15 0.11 -0.55 8.46 8.35 1o7dC1 SER 531 HA -0.02 0.12 0.62 -0.75 4.49 4.45 1o7dC1 SER 531 HB2 -0.19 -0.07 0.10 -0.04 3.95 3.75 1o7dC1 SER 531 HB3 -0.04 0.23 0.07 -0.04 3.93 4.14 1o7dC1 LYS 532 H -0.10 0.13 0.09 -0.55 8.42 8.00 1o7dC1 LYS 532 HA 0.05 0.12 0.35 -0.75 4.32 4.09 1o7dC1 LYS 532 HB2 0.00 -0.01 0.20 -0.04 1.87 2.02 1o7dC1 LYS 532 HB3 0.04 0.01 0.16 -0.04 1.79 1.97 1o7dC1 LYS 532 HG2 0.02 0.03 -0.01 -0.04 1.46 1.46 1o7dC1 LYS 532 HG3 -0.01 -0.02 0.11 -0.04 1.46 1.50 1o7dC1 LYS 532 HD2 0.01 -0.03 0.05 -0.04 1.69 1.69 1o7dC1 LYS 532 HD3 0.02 -0.02 0.03 -0.04 1.68 1.67 1o7dC1 LYS 532 HE2 0.01 0.03 0.07 -0.04 2.99 3.06 1o7dC1 LYS 532 HE3 0.01 -0.05 0.04 -0.04 2.99 2.95 1o7dC1 HIS 533 H 0.16 0.71 0.12 -0.55 8.41 8.84 1o7dC1 HIS 533 HA -0.03 0.20 0.87 -0.75 4.63 4.91 1o7dC1 HIS 533 HB2 -0.31 -0.02 -0.15 -0.04 3.26 2.74 1o7dC1 HIS 533 HB3 -0.27 0.01 0.10 -0.04 3.20 3.01 1o7dC1 HIS 533 HD2 -0.02 0.31 -0.24 -0.04 6.97 6.99 1o7dC1 HIS 533 HE1 -0.01 -0.01 -0.08 -0.04 7.75 7.60 1o7dC1 VAL 534 H -0.08 0.29 0.17 -0.55 8.24 8.07 1o7dC1 VAL 534 HA 0.10 0.11 0.84 -0.75 4.13 4.43 1o7dC1 VAL 534 HB -0.06 0.03 0.11 -0.04 2.12 2.17 1o7dC1 VAL 534 HG13 0.02 0.00 -0.04 -0.04 0.97 0.92 1o7dC1 VAL 534 HG23 0.00 0.01 -0.05 -0.04 0.95 0.87 1o7dC1 TYR 535 H 0.27 0.15 0.15 -0.55 8.29 8.30 1o7dC1 TYR 535 HA -0.00 0.28 1.17 -0.75 4.56 5.25 1o7dC1 TYR 535 HB2 0.06 -0.06 -0.05 -0.04 3.06 2.96 1o7dC1 TYR 535 HB3 -0.01 0.02 -0.16 -0.04 2.98 2.79 1o7dC1 TYR 535 HD2 -0.00 -0.04 -0.28 -0.04 7.15 6.79 1o7dC1 TYR 535 HE2 0.11 0.14 -0.15 -0.04 6.85 6.91 1o7dC1 LEU 536 H 0.04 0.70 0.35 -0.55 8.37 8.91 1o7dC1 LEU 536 HA 0.02 0.11 0.84 -0.75 4.35 4.57 1o7dC1 LEU 536 HB2 -0.02 0.01 0.06 -0.04 1.64 1.66 1o7dC1 LEU 536 HB3 -0.02 -0.00 0.16 -0.04 1.64 1.73 1o7dC1 LEU 536 HG -0.01 -0.00 0.01 -0.04 1.64 1.60 1o7dC1 LEU 536 HD13 -0.02 -0.00 -0.04 -0.04 0.93 0.82 1o7dC1 LEU 536 HD23 -0.02 -0.03 -0.17 -0.04 0.89 0.63 1o7dC1 VAL 537 H -0.02 0.24 0.17 -0.55 8.24 8.09 1o7dC1 VAL 537 HA -0.10 0.37 1.24 -0.75 4.13 4.88 1o7dC1 VAL 537 HB -0.15 0.13 0.06 -0.04 2.12 2.12 1o7dC1 VAL 537 HG13 -0.57 -0.03 -0.27 -0.04 0.97 0.07 1o7dC1 VAL 537 HG23 -0.24 -0.01 -0.25 -0.04 0.95 0.41 1o7dC1 LYS 538 H -0.05 0.70 0.35 -0.55 8.42 8.86 1o7dC1 LYS 538 HA -0.01 0.20 0.93 -0.75 4.32 4.68 1o7dC1 LYS 538 HB2 -0.03 -0.03 0.10 -0.04 1.87 1.87 1o7dC1 LYS 538 HB3 -0.03 0.01 -0.12 -0.04 1.79 1.61 1o7dC1 LYS 538 HG2 -0.02 0.04 -0.26 -0.04 1.46 1.17 1o7dC1 LYS 538 HG3 -0.03 -0.09 -0.33 -0.04 1.46 0.98 1o7dC1 LYS 538 HD2 -0.03 -0.04 -0.08 -0.04 1.69 1.50 1o7dC1 LYS 538 HD3 -0.02 0.06 -0.01 -0.04 1.68 1.66 1o7dC1 LYS 538 HE2 -0.02 0.04 -0.01 -0.04 2.99 2.96 1o7dC1 LYS 538 HE3 -0.02 -0.05 -0.08 -0.04 2.99 2.80 1o7dC1 ASP 539 H -0.01 0.42 0.17 -0.55 8.40 8.42 1o7dC1 ASP 539 HA -0.55 0.14 0.59 -0.75 4.63 4.05 1o7dC1 ASP 539 HB2 -0.30 0.05 0.24 -0.04 2.71 2.66 1o7dC1 ASP 539 HB3 0.10 0.07 0.14 -0.04 2.70 2.97 1o7dC1 PRO 540 HA -0.14 0.24 0.54 -0.51 4.44 4.58 1o7dC1 PRO 540 HB2 -0.11 -0.05 0.14 -0.04 2.28 2.22 1o7dC1 PRO 540 HB3 -0.07 0.06 0.15 -0.04 2.02 2.12 1o7dC1 PRO 540 HG2 -0.18 0.09 0.15 -0.04 2.03 2.05 1o7dC1 PRO 540 HG3 -0.27 -0.06 0.12 -0.04 2.03 1.79 1o7dC1 PRO 540 HD2 -0.39 0.06 0.25 -0.04 3.68 3.56 1o7dC1 PRO 540 HD3 -1.50 0.13 0.12 -0.04 3.65 2.36 1o7dC1 GLY 541 H -0.09 0.02 -0.14 -0.55 8.43 7.68 1o7dC1 GLY 541 HA2 -0.03 0.15 0.54 -0.51 4.01 4.15 1o7dC1 GLY 541 HA3 -0.03 -0.04 0.29 -0.51 4.01 3.71 1o7dC1 GLY 542 H -0.06 0.08 -0.31 -0.55 8.43 7.59 1o7dC1 GLY 542 HA2 -0.04 0.10 0.21 -0.51 4.01 3.77 1o7dC1 GLY 542 HA3 -0.03 0.21 0.81 -0.51 4.01 4.49 1o7dC1 LYS 543 H -0.02 -0.04 -0.10 -0.55 8.42 7.71 1o7dC1 LYS 543 HA -0.01 0.10 0.50 -0.75 4.32 4.16 1o7dC1 ILE 544 H -0.00 0.10 0.18 -0.55 8.25 7.98 1o7dC1 ILE 544 HA -0.00 0.17 0.54 -0.75 4.18 4.14 1o7dC1 ILE 544 HB 0.00 -0.07 0.18 -0.04 1.89 1.96 1o7dC1 ILE 544 HG12 -0.01 0.04 -0.05 -0.04 1.49 1.43 1o7dC1 ILE 544 HG13 -0.01 -0.02 0.08 -0.04 1.21 1.22 1o7dC1 ILE 544 HG23 0.00 -0.00 -0.17 -0.04 0.93 0.71 1o7dC1 ILE 544 HD13 -0.01 -0.01 0.01 -0.04 0.88 0.84 1o7dC1 VAL 545 H 0.01 0.84 0.52 -0.55 8.24 9.05 1o7dC1 VAL 545 HA 0.04 0.11 0.80 -0.75 4.13 4.33 1o7dC1 VAL 545 HB 0.03 0.02 0.04 -0.04 2.12 2.17 1o7dC1 VAL 545 HG13 0.10 0.06 0.02 -0.04 0.97 1.11 1o7dC1 VAL 545 HG23 0.14 0.00 0.01 -0.04 0.95 1.07 1o7dC1 PRO 546 HA 0.03 0.01 0.52 -0.51 4.44 4.50 1o7dC1 PRO 546 HB2 0.05 -0.05 0.12 -0.04 2.28 2.36 1o7dC1 PRO 546 HB3 0.03 0.05 0.12 -0.04 2.02 2.19 1o7dC1 PRO 546 HG2 0.04 0.00 0.11 -0.04 2.03 2.14 1o7dC1 PRO 546 HG3 0.03 0.06 0.12 -0.04 2.03 2.19 1o7dC1 PRO 546 HD2 0.06 0.04 0.26 -0.04 3.68 4.00 1o7dC1 PRO 546 HD3 0.04 0.20 0.29 -0.04 3.65 4.14 1o7dC1 SER 547 H 0.05 0.17 0.33 -0.55 8.46 8.46 1o7dC1 SER 547 HA 0.13 0.34 1.01 -0.75 4.49 5.22 1o7dC1 SER 547 HB2 0.12 -0.09 0.16 -0.04 3.95 4.09 1o7dC1 SER 547 HB3 0.05 0.02 -0.02 -0.04 3.93 3.94 1o7dC1 ASP 548 H 0.09 0.26 0.25 -0.55 8.40 8.46 1o7dC1 ASP 548 HA 0.05 0.03 0.52 -0.75 4.63 4.48 1o7dC1 ASP 548 HB2 0.03 0.16 -0.21 -0.04 2.71 2.65 1o7dC1 ASP 548 HB3 0.02 -0.05 -0.04 -0.04 2.70 2.58 1o7dC1 VAL 549 H 0.07 0.16 0.16 -0.55 8.24 8.08 1o7dC1 VAL 549 HA 0.04 0.26 0.93 -0.75 4.13 4.61 1o7dC1 VAL 549 HB 0.10 -0.03 0.20 -0.04 2.12 2.34 1o7dC1 VAL 549 HG13 0.08 0.01 -0.23 -0.04 0.97 0.80 1o7dC1 VAL 549 HG23 0.21 0.04 0.03 -0.04 0.95 1.18 1o7dC1 VAL 550 H 0.00 0.76 0.37 -0.55 8.24 8.82 1o7dC1 VAL 550 HA 0.01 0.14 0.85 -0.75 4.13 4.37 1o7dC1 VAL 550 HB -0.02 -0.02 -0.02 -0.04 2.12 2.02 1o7dC1 VAL 550 HG13 -0.01 0.03 0.01 -0.04 0.97 0.95 1o7dC1 VAL 550 HG23 -0.02 0.04 -0.11 -0.04 0.95 0.82 1o7dC1 THR 551 H 0.00 0.13 0.15 -0.55 8.28 8.01 1o7dC1 THR 551 HA 0.00 0.20 0.91 -0.75 4.39 4.74 1o7dC1 THR 551 HB 0.01 0.03 -0.07 -0.04 4.32 4.25 1o7dC1 THR 551 HG23 0.00 -0.02 -0.05 -0.04 1.22 1.12 1o7dC1 ILE 552 H -0.00 0.78 0.30 -0.55 8.25 8.78 1o7dC1 ILE 552 HA -0.01 0.13 0.65 -0.75 4.18 4.20 1o7dC1 ILE 552 HB -0.01 0.03 0.17 -0.04 1.89 2.04 1o7dC1 ILE 552 HG12 -0.02 -0.00 -0.11 -0.04 1.49 1.32 1o7dC1 ILE 552 HG13 -0.01 -0.03 -0.11 -0.04 1.21 1.01 1o7dC1 ILE 552 HG23 -0.01 -0.01 -0.11 -0.04 0.93 0.76 1o7dC1 ILE 552 HD13 -0.02 -0.00 -0.21 -0.04 0.88 0.61 1o7dC1 PRO 553 HA -0.00 -0.06 0.45 -0.51 4.44 4.32 1o7dC1 PRO 553 HB2 -0.00 0.02 0.10 -0.04 2.28 2.36 1o7dC1 PRO 553 HB3 -0.00 0.01 0.06 -0.04 2.02 2.05 1o7dC1 PRO 553 HG2 -0.01 0.03 0.09 -0.04 2.03 2.10 1o7dC1 PRO 553 HG3 -0.00 0.04 0.07 -0.04 2.03 2.09 1o7dC1 PRO 553 HD2 -0.01 0.06 0.22 -0.04 3.68 3.92 1o7dC1 PRO 553 HD3 -0.01 0.49 0.39 -0.04 3.65 4.48 1o7dC1 SER 554 H -0.00 0.13 0.18 -0.55 8.46 8.22 1o7dC1 SER 554 HA -0.00 0.01 0.40 -0.75 4.49 4.15 1o7dC1 SER 554 HB2 -0.00 0.27 0.28 -0.04 3.95 4.46 1o7dC1 SER 554 HB3 -0.00 -0.01 0.08 -0.04 3.93 3.96 1o7dC1 SER 555 H -0.00 0.37 -0.56 -0.55 8.46 7.72 1o7dC1 SER 555 HA -0.00 0.14 0.67 -0.75 4.49 4.55 1o7dC1 SER 555 HB2 -0.00 0.01 0.09 -0.04 3.95 4.00 1o7dC1 SER 555 HB3 -0.00 0.01 0.02 -0.04 3.93 3.92 1o7dC1 ASP 556 H -0.00 0.05 -0.20 -0.55 8.40 7.70 1o7dC1 ASP 556 HA 0.00 -0.02 0.24 -0.75 4.63 4.10 1o7dC1 ASP 556 HB2 0.00 0.13 -0.19 -0.04 2.71 2.62 1o7dC1 ASP 556 HB3 0.00 -0.02 0.17 -0.04 2.70 2.81 1o7dC1 SER 557 H -0.00 0.11 -0.25 -0.55 8.46 7.77 1o7dC1 SER 557 HA 0.00 0.17 0.84 -0.75 4.49 4.75 1o7dC1 SER 557 HB2 -0.00 0.05 0.10 -0.04 3.95 4.05 1o7dC1 SER 557 HB3 -0.00 0.06 0.01 -0.04 3.93 3.96 1o7dC1 GLN 558 H 0.00 0.30 0.18 -0.55 8.47 8.40 1o7dC1 GLN 558 HA -0.00 0.09 1.11 -0.75 4.36 4.80 1o7dC1 GLN 558 HB2 0.02 0.10 -0.07 -0.04 2.15 2.16 1o7dC1 GLN 558 HB3 0.02 -0.10 -0.25 -0.04 2.02 1.65 1o7dC1 GLN 558 HG2 0.03 0.13 -0.21 -0.04 2.40 2.31 1o7dC1 GLN 558 HG3 0.06 0.02 -0.28 -0.04 2.39 2.15 1o7dC1 GLN 558 HE21 0.00 -0.03 0.12 -0.04 6.97 7.03 1o7dC1 GLN 558 HE22 0.01 0.67 0.28 -0.04 7.69 8.61 1o7dC1 GLU 563 H -0.01 0.72 0.32 -0.55 8.60 9.09 1o7dC1 GLU 563 HA -0.04 0.14 1.05 -0.75 4.29 4.69 1o7dC1 GLU 563 HB2 -0.05 -0.07 -0.07 -0.04 2.09 1.87 1o7dC1 GLU 563 HB3 -0.07 0.04 -0.21 -0.04 1.99 1.71 1o7dC1 GLU 563 HG2 -0.04 0.06 -0.36 -0.04 2.34 1.96 1o7dC1 GLU 563 HG3 -0.03 -0.06 -0.42 -0.04 2.34 1.78 1o7dC1 LEU 564 H -0.07 0.77 0.34 -0.55 8.37 8.86 1o7dC1 LEU 564 HA 0.00 0.07 0.67 -0.75 4.35 4.34 1o7dC1 LEU 564 HB2 -0.22 0.03 0.00 -0.04 1.64 1.42 1o7dC1 LEU 564 HB3 -0.02 -0.08 0.01 -0.04 1.64 1.50 1o7dC1 LEU 564 HG -0.00 -0.03 -0.06 -0.04 1.64 1.50 1o7dC1 LEU 564 HD13 -0.09 -0.00 -0.19 -0.04 0.93 0.60 1o7dC1 LEU 564 HD23 0.26 -0.04 -0.19 -0.04 0.89 0.88 1o7dC1 LEU 565 H 0.05 0.27 0.31 -0.55 8.37 8.44 1o7dC1 LEU 565 HA -0.19 0.40 1.01 -0.75 4.35 4.81 1o7dC1 LEU 565 HB2 -0.03 0.12 0.12 -0.04 1.64 1.80 1o7dC1 LEU 565 HB3 -0.09 -0.07 -0.03 -0.04 1.64 1.41 1o7dC1 LEU 565 HG -0.18 0.12 0.04 -0.04 1.64 1.58 1o7dC1 LEU 565 HD13 -0.08 0.10 -0.49 -0.04 0.93 0.42 1o7dC1 LEU 565 HD23 -0.08 -0.03 -0.08 -0.04 0.89 0.66 1o7dC1 PHE 566 H -0.39 0.37 0.27 -0.55 8.34 8.04 1o7dC1 PHE 566 HA -0.06 0.08 0.37 -0.75 4.62 4.26 1o7dC1 PHE 566 HB2 -0.06 0.11 0.15 -0.04 3.15 3.30 1o7dC1 PHE 566 HB3 -0.04 0.15 0.16 -0.04 3.06 3.29 1o7dC1 PHE 566 HD2 -0.19 0.15 -0.51 -0.04 7.28 6.68 1o7dC1 PHE 566 HE2 -0.36 -0.02 -0.23 -0.04 7.38 6.73 1o7dC1 PHE 566 HZ -0.03 -0.03 -0.17 -0.04 7.32 7.05 1o7dC1 SER 567 H 0.14 0.21 0.13 -0.55 8.46 8.40 1o7dC1 SER 567 HA -0.07 0.13 0.58 -0.75 4.49 4.38 1o7dC1 SER 567 HB2 0.08 0.00 0.08 -0.04 3.95 4.07 1o7dC1 SER 567 HB3 0.06 -0.01 -0.13 -0.04 3.93 3.81 1o7dC1 ALA 568 H 0.03 0.61 0.17 -0.55 8.40 8.67 1o7dC1 ALA 568 HA -0.11 0.14 0.90 -0.75 4.34 4.52 1o7dC1 ALA 568 HB3 0.09 0.01 -0.02 -0.04 1.41 1.46 1o7dC1 LEU 569 H 0.37 0.16 0.05 -0.55 8.37 8.40 1o7dC1 LEU 569 HA 0.14 0.27 0.91 -0.75 4.35 4.91 1o7dC1 LEU 569 HB2 0.16 -0.02 0.15 -0.04 1.64 1.89 1o7dC1 LEU 569 HB3 0.10 0.02 0.04 -0.04 1.64 1.76 1o7dC1 LEU 569 HG 0.20 0.00 -0.01 -0.04 1.64 1.80 1o7dC1 LEU 569 HD13 0.09 0.00 -0.01 -0.04 0.93 0.97 1o7dC1 LEU 569 HD23 0.10 -0.01 -0.18 -0.04 0.89 0.76 1o7dC1 VAL 570 H 0.10 0.77 0.38 -0.55 8.24 8.93 1o7dC1 VAL 570 HA 0.08 0.24 0.96 -0.75 4.13 4.65 1o7dC1 VAL 570 HB 0.01 -0.11 0.02 -0.04 2.12 2.00 1o7dC1 VAL 570 HG13 -0.04 0.04 -0.21 -0.04 0.97 0.72 1o7dC1 VAL 570 HG23 0.16 0.02 -0.33 -0.04 0.95 0.75 1o7dC1 PRO 571 HA -0.04 -0.03 0.42 -0.51 4.44 4.28 1o7dC1 PRO 571 HB2 -0.13 0.08 -0.05 -0.04 2.28 2.13 1o7dC1 PRO 571 HB3 -0.07 0.01 0.07 -0.04 2.02 1.98 1o7dC1 PRO 571 HG2 -0.10 0.10 0.08 -0.04 2.03 2.07 1o7dC1 PRO 571 HG3 -0.04 0.01 0.02 -0.04 2.03 1.97 1o7dC1 PRO 571 HD2 -0.08 0.06 0.06 -0.04 3.68 3.68 1o7dC1 PRO 571 HD3 0.01 0.22 0.15 -0.04 3.65 4.00 1o7dC1 ALA 572 H -0.06 0.00 -0.05 -0.55 8.40 7.75 1o7dC1 ALA 572 HA -0.09 0.30 0.35 -0.75 4.34 4.15 1o7dC1 ALA 572 HB3 -0.05 -0.10 -0.23 -0.04 1.41 0.99 1o7dC1 VAL 573 H -0.12 0.35 0.10 -0.55 8.24 8.02 1o7dC1 VAL 573 HA -0.12 0.05 0.37 -0.75 4.13 3.68 1o7dC1 VAL 573 HB -0.06 0.11 -0.15 -0.04 2.12 1.97 1o7dC1 VAL 573 HG13 0.02 -0.03 0.13 -0.04 0.97 1.06 1o7dC1 VAL 573 HG23 -0.02 -0.02 -0.15 -0.04 0.95 0.71 1o7dC1 GLY 574 H -0.32 0.33 -0.45 -0.55 8.43 7.43 1o7dC1 GLY 574 HA2 -0.37 0.16 0.84 -0.51 4.01 4.14 1o7dC1 GLY 574 HA3 -0.32 -0.03 0.23 -0.51 4.01 3.38 1o7dC1 PHE 575 H -0.49 0.29 0.24 -0.55 8.34 7.82 1o7dC1 PHE 575 HA -0.08 0.26 0.74 -0.75 4.62 4.79 1o7dC1 PHE 575 HB2 0.08 -0.03 -0.12 -0.04 3.15 3.03 1o7dC1 PHE 575 HB3 0.06 0.03 -0.22 -0.04 3.06 2.89 1o7dC1 PHE 575 HD2 0.13 0.01 -0.49 -0.04 7.28 6.89 1o7dC1 PHE 575 HE2 0.06 0.01 -0.10 -0.04 7.38 7.30 1o7dC1 PHE 575 HZ 0.04 0.09 -0.23 -0.04 7.32 7.18 1o7dC1 SER 576 H 0.31 0.40 0.30 -0.55 8.46 8.93 1o7dC1 SER 576 HA 0.21 0.15 0.89 -0.75 4.49 5.00 1o7dC1 SER 576 HB2 0.37 -0.05 0.04 -0.04 3.95 4.27 1o7dC1 SER 576 HB3 0.12 -0.04 0.05 -0.04 3.93 4.02 1o7dC1 ILE 577 H 0.06 0.21 0.15 -0.55 8.25 8.11 1o7dC1 ILE 577 HA 0.19 0.34 1.21 -0.75 4.18 5.16 1o7dC1 ILE 577 HB 0.06 0.02 0.13 -0.04 1.89 2.05 1o7dC1 ILE 577 HG12 0.02 0.01 -0.21 -0.04 1.49 1.27 1o7dC1 ILE 577 HG13 0.13 -0.05 -0.26 -0.04 1.21 0.99 1o7dC1 ILE 577 HG23 0.08 0.00 -0.22 -0.04 0.93 0.75 1o7dC1 ILE 577 HD13 -0.00 0.01 -0.09 -0.04 0.88 0.76 1o7dC1 TYR 578 H 0.41 0.45 0.23 -0.55 8.29 8.83 1o7dC1 TYR 578 HA 0.01 0.24 0.86 -0.75 4.56 4.91 1o7dC1 TYR 578 HB2 0.06 -0.07 0.05 -0.04 3.06 3.06 1o7dC1 TYR 578 HB3 -0.21 0.10 0.02 -0.04 2.98 2.84 1o7dC1 TYR 578 HD2 0.02 0.06 -0.21 -0.04 7.15 6.98 1o7dC1 TYR 578 HE2 0.11 0.01 -0.02 -0.04 6.85 6.91 1o7dC1 SER 579 H 0.03 0.74 0.37 -0.55 8.46 9.05 1o7dC1 SER 579 HA 0.05 0.13 1.00 -0.75 4.49 4.91 1o7dC1 SER 579 HB2 -0.02 0.02 -0.01 -0.04 3.95 3.89 1o7dC1 SER 579 HB3 0.00 0.01 -0.06 -0.04 3.93 3.84 1o7dC1 VAL 580 H -0.09 0.69 0.37 -0.55 8.24 8.66 1o7dC1 VAL 580 HA -0.10 0.37 1.14 -0.75 4.13 4.80 1o7dC1 VAL 580 HB -0.70 -0.02 -0.05 -0.04 2.12 1.31 1o7dC1 VAL 580 HG13 -0.02 0.00 -0.22 -0.04 0.97 0.69 1o7dC1 VAL 580 HG23 0.10 -0.02 -0.34 -0.04 0.95 0.66 1o7dC1 SER 581 H -0.05 0.42 0.28 -0.55 8.46 8.56 1o7dC1 SER 581 HA -0.16 0.33 0.80 -0.75 4.49 4.71 1o7dC1 SER 581 HB2 -0.08 0.07 -0.01 -0.04 3.95 3.89 1o7dC1 SER 581 HB3 -0.09 0.01 0.06 -0.04 3.93 3.86 1o7dC1 GLN 582 H -0.11 0.51 0.25 -0.55 8.47 8.57 1o7dC1 GLN 582 HA -0.49 0.10 0.81 -0.75 4.36 4.02 1o7dC1 GLN 582 HB2 -0.44 0.03 0.01 -0.04 2.15 1.72 1o7dC1 GLN 582 HB3 -0.62 -0.04 0.05 -0.04 2.02 1.37 1o7dC1 GLN 582 HG2 -0.03 -0.03 0.24 -0.04 2.40 2.54 1o7dC1 GLN 582 HG3 -0.12 0.01 0.14 -0.04 2.39 2.37 1o7dC1 GLN 582 HE21 0.05 -0.04 -0.05 -0.04 6.97 6.89 1o7dC1 GLN 582 HE22 -0.11 0.01 -0.07 -0.04 7.69 7.48 1o7dC1 MET 583 H -0.18 0.34 0.35 -0.55 8.47 8.44 1o7dC1 MET 583 HA -0.10 0.01 0.38 -0.75 4.52 4.06 1o7dC1 MET 583 HB2 -0.10 -0.06 0.10 -0.04 2.15 2.05 1o7dC1 MET 583 HB3 -0.07 0.12 0.04 -0.04 2.03 2.07 1o7dC1 MET 583 HG2 -0.05 -0.02 0.01 -0.04 2.63 2.53 1o7dC1 MET 583 HG3 -0.06 -0.01 0.03 -0.04 2.56 2.47 1o7dC1 MET 583 HE3 -0.01 -0.01 -0.10 -0.04 2.10 1.94 1o7dC1 PRO 584 HA -0.16 0.08 0.58 -0.51 4.44 4.43 1o7dC1 PRO 584 HB2 -0.07 -0.01 0.09 -0.04 2.28 2.26 1o7dC1 PRO 584 HB3 -0.08 -0.06 0.06 -0.04 2.02 1.90 1o7dC1 PRO 584 HG2 -0.06 -0.06 0.05 -0.04 2.03 1.93 1o7dC1 PRO 584 HG3 -0.08 0.08 -0.00 -0.04 2.03 1.99 1o7dC1 PRO 584 HD2 -0.07 0.04 0.16 -0.04 3.68 3.77 1o7dC1 PRO 584 HD3 -0.08 0.06 0.18 -0.04 3.65 3.77