============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. PHE 10 1.000 -8.081 -5.970 29.288 -99.200 -91.000 PHE 13 1.000 -1.634 -9.743 24.280 -99.200 -91.000 TRP 22 1.040 -4.832 -9.180 38.433 -99.200 -91.000 TRP6 22 1.020 -6.927 -8.639 39.415 -99.200 -91.000 PHE 47 1.000 -10.246 -8.558 19.846 -99.200 -91.000 TYR 48 0.840 -15.352 -11.726 19.455 -99.200 -91.000 HIS 61 0.900 -18.030 -6.277 42.515 -99.200 -91.000 TYR 113 0.840 -21.182 4.343 22.724 -99.200 -91.000 TRP 114 1.040 -17.579 12.307 22.593 -99.200 -91.000 TRP6 114 1.020 -15.521 12.888 21.590 -99.200 -91.000 TYR 137 0.840 -7.445 13.899 22.468 -99.200 -91.000 PHE 142 1.000 -4.906 -7.243 21.083 -99.200 -91.000 HIS 146 0.900 -14.110 -6.372 21.994 -99.200 -91.000 PHE 148 1.000 -12.872 4.313 26.235 -99.200 -91.000 TYR 149 0.840 -18.258 0.984 20.476 -99.200 -91.000 HIS 158 0.900 -28.628 -3.064 28.082 -99.200 -91.000 HIS 159 0.900 -26.270 -1.437 33.619 -99.200 -91.000 HIS 161 0.900 -26.949 3.581 37.332 -99.200 -91.000 PHE 166 1.000 -8.865 0.755 28.726 -99.200 -91.000 HIS 168 0.900 -4.537 1.809 26.629 -99.200 -91.000 TYR 171 0.840 6.092 -2.439 27.863 -99.200 -91.000 HIS 188 0.900 6.322 7.085 41.135 -99.200 -91.000 HIS 203 0.900 -14.137 17.394 41.789 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1augC1 MET 421 HA -0.01 -0.07 0.17 -0.75 4.52 3.86 1augC1 MET 421 HB2 -0.02 -0.05 0.04 -0.04 2.15 2.08 1augC1 MET 421 HB3 -0.02 -0.03 -0.00 -0.04 2.03 1.93 1augC1 MET 421 HG2 -0.02 0.00 -0.02 -0.04 2.63 2.55 1augC1 MET 421 HG3 -0.02 0.04 -0.10 -0.04 2.56 2.44 1augC1 MET 421 HE3 -0.01 -0.00 0.02 -0.04 2.10 2.06 1augC1 GLU 422 H -0.01 0.11 0.05 -0.55 8.60 8.21 1augC1 GLU 422 HA -0.01 0.36 0.48 -0.75 4.29 4.37 1augC1 GLU 422 HB2 -0.01 0.05 -0.22 -0.04 2.09 1.87 1augC1 GLU 422 HB3 -0.00 -0.10 0.05 -0.04 1.99 1.90 1augC1 GLU 422 HG2 -0.01 0.06 -0.11 -0.04 2.34 2.25 1augC1 GLU 422 HG3 -0.01 0.08 0.01 -0.04 2.34 2.37 1augC1 LYS 423 H -0.01 0.82 0.28 -0.55 8.42 8.96 1augC1 LYS 423 HA 0.00 0.10 0.86 -0.75 4.32 4.53 1augC1 LYS 423 HB2 -0.02 -0.04 0.05 -0.04 1.87 1.82 1augC1 LYS 423 HB3 -0.01 0.02 0.00 -0.04 1.79 1.76 1augC1 LYS 423 HG2 -0.01 -0.09 -0.16 -0.04 1.46 1.15 1augC1 LYS 423 HG3 -0.02 0.17 0.02 -0.04 1.46 1.59 1augC1 LYS 423 HD2 0.01 0.01 0.04 -0.04 1.69 1.71 1augC1 LYS 423 HD3 0.01 0.02 0.03 -0.04 1.68 1.69 1augC1 LYS 423 HE2 -0.00 -0.08 -0.02 -0.04 2.99 2.85 1augC1 LYS 423 HE3 -0.01 0.16 0.02 -0.04 2.99 3.12 1augC1 LYS 424 H 0.01 0.16 0.21 -0.55 8.42 8.24 1augC1 LYS 424 HA -0.01 0.27 0.91 -0.75 4.32 4.74 1augC1 LYS 424 HB2 0.01 0.04 0.10 -0.04 1.87 1.98 1augC1 LYS 424 HB3 0.02 -0.09 0.29 -0.04 1.79 1.96 1augC1 LYS 424 HG2 0.04 0.27 -0.11 -0.04 1.46 1.61 1augC1 LYS 424 HG3 -0.00 -0.11 -0.26 -0.04 1.46 1.05 1augC1 LYS 424 HD2 -0.02 0.03 -0.07 -0.04 1.69 1.60 1augC1 LYS 424 HD3 0.01 -0.03 -0.00 -0.04 1.68 1.62 1augC1 LYS 424 HE2 0.10 0.01 -0.06 -0.04 2.99 3.00 1augC1 LYS 424 HE3 0.06 -0.08 -0.07 -0.04 2.99 2.86 1augC1 VAL 425 H -0.03 0.76 0.37 -0.55 8.24 8.79 1augC1 VAL 425 HA -0.04 0.25 0.99 -0.75 4.13 4.58 1augC1 VAL 425 HB -0.04 -0.05 0.01 -0.04 2.12 1.99 1augC1 VAL 425 HG13 -0.05 -0.02 -0.25 -0.04 0.97 0.61 1augC1 VAL 425 HG23 -0.03 0.03 -0.20 -0.04 0.95 0.71 1augC1 LEU 426 H -0.05 0.68 0.34 -0.55 8.37 8.79 1augC1 LEU 426 HA -0.13 0.20 0.82 -0.75 4.35 4.49 1augC1 LEU 426 HB2 -0.06 0.05 0.06 -0.04 1.64 1.65 1augC1 LEU 426 HB3 -0.06 -0.10 0.17 -0.04 1.64 1.61 1augC1 LEU 426 HG -0.04 0.07 -0.12 -0.04 1.64 1.51 1augC1 LEU 426 HD13 -0.04 -0.03 -0.19 -0.04 0.93 0.63 1augC1 LEU 426 HD23 -0.14 0.02 -0.12 -0.04 0.89 0.61 1augC1 LEU 427 H -0.08 0.65 0.40 -0.55 8.37 8.78 1augC1 LEU 427 HA -0.08 0.35 0.95 -0.75 4.35 4.82 1augC1 LEU 427 HB2 -0.06 0.00 0.10 -0.04 1.64 1.65 1augC1 LEU 427 HB3 -0.07 -0.04 0.04 -0.04 1.64 1.53 1augC1 LEU 427 HG -0.07 0.03 -0.30 -0.04 1.64 1.27 1augC1 LEU 427 HD13 -0.07 -0.01 -0.13 -0.04 0.93 0.68 1augC1 LEU 427 HD23 -0.08 0.01 -0.07 -0.04 0.89 0.71 1augC1 THR 428 H -0.11 0.45 0.39 -0.55 8.28 8.46 1augC1 THR 428 HA 0.02 0.41 1.01 -0.75 4.39 5.08 1augC1 THR 428 HB -0.18 0.01 0.06 -0.04 4.32 4.17 1augC1 THR 428 HG23 -0.08 0.01 -0.21 -0.04 1.22 0.89 1augC1 GLY 429 H 0.08 0.52 0.37 -0.55 8.43 8.85 1augC1 GLY 429 HA2 0.03 0.31 0.73 -0.51 4.01 4.56 1augC1 GLY 429 HA3 0.27 0.02 -0.07 -0.51 4.01 3.71 1augC1 PHE 430 H 0.30 0.03 0.16 -0.55 8.34 8.29 1augC1 PHE 430 HA -0.03 0.32 0.87 -0.75 4.62 5.03 1augC1 PHE 430 HB2 0.08 -0.14 0.20 -0.04 3.15 3.25 1augC1 PHE 430 HB3 0.03 0.11 0.10 -0.04 3.06 3.26 1augC1 PHE 430 HD2 0.01 0.03 -0.13 -0.04 7.28 7.15 1augC1 PHE 430 HE2 0.09 0.05 -0.15 -0.04 7.38 7.34 1augC1 PHE 430 HZ 0.02 0.03 -0.20 -0.04 7.32 7.12 1augC1 ASP 431 H 0.16 0.24 0.25 -0.55 8.40 8.50 1augC1 ASP 431 HA 0.02 0.13 0.66 -0.75 4.63 4.68 1augC1 ASP 431 HB2 -0.01 0.10 0.17 -0.04 2.71 2.93 1augC1 ASP 431 HB3 -0.11 0.02 0.07 -0.04 2.70 2.65 1augC1 PRO 432 HA 0.18 0.03 0.43 -0.51 4.44 4.58 1augC1 PRO 432 HB2 0.09 0.26 -0.31 -0.04 2.28 2.27 1augC1 PRO 432 HB3 0.11 -0.13 -0.54 -0.04 2.02 1.42 1augC1 PRO 432 HG2 0.08 0.03 0.00 -0.04 2.03 2.09 1augC1 PRO 432 HG3 0.08 0.16 -0.05 -0.04 2.03 2.17 1augC1 PRO 432 HD2 0.06 0.08 0.21 -0.04 3.68 3.98 1augC1 PRO 432 HD3 0.13 0.06 0.08 -0.04 3.65 3.88 1augC1 PHE 433 H 0.19 0.22 0.10 -0.55 8.34 8.30 1augC1 PHE 433 HA 0.04 0.09 0.57 -0.75 4.62 4.57 1augC1 PHE 433 HB2 0.04 0.06 -0.01 -0.04 3.15 3.21 1augC1 PHE 433 HB3 0.05 -0.01 -0.23 -0.04 3.06 2.83 1augC1 PHE 433 HD2 0.07 -0.02 0.03 -0.04 7.28 7.32 1augC1 PHE 433 HE2 0.08 0.15 0.03 -0.04 7.38 7.60 1augC1 PHE 433 HZ -0.25 0.01 0.00 -0.04 7.32 7.04 1augC1 GLY 434 H -0.44 0.17 0.12 -0.55 8.43 7.73 1augC1 GLY 434 HA2 -0.44 0.09 0.37 -0.51 4.01 3.51 1augC1 GLY 434 HA3 -1.11 0.04 0.31 -0.51 4.01 2.73 1augC1 GLY 435 H -0.15 0.11 -0.17 -0.55 8.43 7.67 1augC1 GLY 435 HA2 -0.07 0.01 0.36 -0.51 4.01 3.79 1augC1 GLY 435 HA3 -0.10 0.18 0.77 -0.51 4.01 4.35 1augC1 GLU 436 H -0.10 0.38 -0.29 -0.55 8.60 8.04 1augC1 GLU 436 HA -0.02 0.01 0.32 -0.75 4.29 3.84 1augC1 GLU 436 HB2 0.05 -0.04 0.11 -0.04 2.09 2.17 1augC1 GLU 436 HB3 0.05 -0.07 0.18 -0.04 1.99 2.11 1augC1 GLU 436 HG2 -0.00 0.14 0.16 -0.04 2.34 2.60 1augC1 GLU 436 HG3 0.12 -0.06 0.15 -0.04 2.34 2.50 1augC1 THR 437 H 0.02 0.12 0.20 -0.55 8.28 8.07 1augC1 THR 437 HA 0.03 0.27 0.98 -0.75 4.39 4.92 1augC1 THR 437 HB 0.03 -0.01 0.05 -0.04 4.32 4.34 1augC1 THR 437 HG23 0.02 0.02 0.05 -0.04 1.22 1.27 1augC1 VAL 438 H 0.07 0.16 0.03 -0.55 8.24 7.94 1augC1 VAL 438 HA 0.11 0.22 0.88 -0.75 4.13 4.59 1augC1 VAL 438 HB 0.09 -0.02 -0.12 -0.04 2.12 2.03 1augC1 VAL 438 HG13 0.06 0.02 -0.18 -0.04 0.97 0.82 1augC1 VAL 438 HG23 0.05 -0.02 -0.02 -0.04 0.95 0.92 1augC1 ASN 439 H 0.19 0.27 0.02 -0.55 8.53 8.46 1augC1 ASN 439 HD21 0.20 -0.14 0.08 -0.04 7.03 7.13 1augC1 ASN 439 HD22 0.23 0.62 -0.02 -0.04 7.74 8.52 1augC1 ASN 439 HA 0.18 0.26 0.89 -0.75 4.76 5.34 1augC1 ASN 439 HB2 0.21 0.07 -0.45 -0.04 2.88 2.67 1augC1 ASN 439 HB3 0.28 0.07 0.19 -0.04 2.79 3.28 1augC1 PRO 440 HA 0.07 0.06 0.56 -0.51 4.44 4.63 1augC1 PRO 440 HB2 0.12 0.10 -0.08 -0.04 2.28 2.38 1augC1 PRO 440 HB3 0.08 0.07 -0.02 -0.04 2.02 2.10 1augC1 PRO 440 HG2 0.14 -0.00 0.06 -0.04 2.03 2.18 1augC1 PRO 440 HG3 0.09 0.03 0.00 -0.04 2.03 2.11 1augC1 PRO 440 HD2 0.17 0.14 0.15 -0.04 3.68 4.10 1augC1 PRO 440 HD3 0.13 0.26 -0.44 -0.04 3.65 3.57 1augC1 SER 441 H 0.17 0.10 -0.28 -0.55 8.46 7.90 1augC1 SER 441 HA 0.07 0.17 0.41 -0.75 4.49 4.38 1augC1 SER 441 HB2 0.10 0.21 -0.18 -0.04 3.95 4.03 1augC1 SER 441 HB3 0.15 -0.04 -0.19 -0.04 3.93 3.81 1augC1 TRP 442 H 0.33 0.20 -0.16 -0.55 7.97 7.79 1augC1 TRP 442 HE1 0.01 0.03 -0.08 -0.04 10.20 10.12 1augC1 TRP 442 HA -0.01 0.08 0.42 -0.75 4.62 4.36 1augC1 TRP 442 HB2 0.04 0.11 -0.17 -0.04 3.23 3.16 1augC1 TRP 442 HB3 0.05 0.10 0.14 -0.04 3.23 3.47 1augC1 TRP 442 HD1 0.03 -0.02 -0.07 -0.04 7.22 7.12 1augC1 TRP 442 HE3 -0.04 -0.03 -0.10 -0.04 7.59 7.37 1augC1 TRP 442 HZ2 -0.00 0.05 -0.06 -0.04 7.44 7.38 1augC1 TRP 442 HZ3 -0.05 0.02 -0.55 -0.04 7.13 6.51 1augC1 TRP 442 HH2 -0.02 0.11 -0.16 -0.04 7.19 7.09 1augC1 GLU 443 H 0.08 0.40 -0.02 -0.55 8.60 8.51 1augC1 GLU 443 HA -0.36 0.06 0.27 -0.75 4.29 3.51 1augC1 GLU 443 HB2 -0.01 -0.04 0.11 -0.04 2.09 2.11 1augC1 GLU 443 HB3 -0.07 0.02 -0.05 -0.04 1.99 1.85 1augC1 GLU 443 HG2 0.08 0.07 -0.04 -0.04 2.34 2.41 1augC1 GLU 443 HG3 0.03 -0.04 -0.04 -0.04 2.34 2.25 1augC1 ALA 444 H -0.06 0.45 -0.33 -0.55 8.40 7.91 1augC1 ALA 444 HA -0.11 0.07 0.53 -0.75 4.34 4.08 1augC1 ALA 444 HB3 -0.04 -0.00 -0.06 -0.04 1.41 1.27 1augC1 VAL 445 H -0.13 0.45 -0.17 -0.55 8.24 7.84 1augC1 VAL 445 HA -0.13 0.10 0.39 -0.75 4.13 3.74 1augC1 VAL 445 HB -0.06 -0.01 -0.14 -0.04 2.12 1.87 1augC1 VAL 445 HG13 -0.05 0.07 -0.12 -0.04 0.97 0.83 1augC1 VAL 445 HG23 0.04 0.02 -0.20 -0.04 0.95 0.77 1augC1 LYS 446 H -0.71 0.61 -0.18 -0.55 8.42 7.59 1augC1 LYS 446 HA -0.61 0.01 0.33 -0.75 4.32 3.30 1augC1 LYS 446 HB2 -2.36 -0.04 0.02 -0.04 1.87 -0.55 1augC1 LYS 446 HB3 -0.85 0.11 0.07 -0.04 1.79 1.07 1augC1 LYS 446 HG2 -0.33 0.03 -0.15 -0.04 1.46 0.97 1augC1 LYS 446 HG3 -0.43 -0.03 -0.03 -0.04 1.46 0.93 1augC1 LYS 446 HD2 -0.78 -0.07 -0.11 -0.04 1.69 0.70 1augC1 LYS 446 HD3 -0.42 0.07 -0.03 -0.04 1.68 1.25 1augC1 LYS 446 HE2 -0.10 0.02 -0.06 -0.04 2.99 2.81 1augC1 LYS 446 HE3 0.00 -0.01 -0.05 -0.04 2.99 2.90 1augC1 ARG 447 H -0.27 0.30 -0.44 -0.55 8.46 7.50 1augC1 ARG 447 HA -0.14 0.16 0.54 -0.75 4.34 4.14 1augC1 ARG 447 HB2 -0.10 -0.02 0.13 -0.04 1.90 1.87 1augC1 ARG 447 HB3 -0.14 -0.05 0.05 -0.04 1.80 1.61 1augC1 ARG 447 HG2 -0.14 0.20 0.11 -0.04 1.67 1.79 1augC1 ARG 447 HG3 -0.10 -0.02 -0.07 -0.04 1.67 1.44 1augC1 ARG 447 HD2 -0.08 -0.10 -0.03 -0.04 3.22 2.97 1augC1 ARG 447 HD3 -0.08 -0.04 -0.01 -0.04 3.22 3.05 1augC1 LEU 448 H -0.16 0.40 -0.63 -0.55 8.37 7.43 1augC1 LEU 448 HA -0.07 0.14 0.76 -0.75 4.35 4.43 1augC1 LEU 448 HB2 -0.10 0.11 0.04 -0.04 1.64 1.65 1augC1 LEU 448 HB3 -0.08 -0.05 -0.04 -0.04 1.64 1.44 1augC1 LEU 448 HG -0.06 -0.04 -0.07 -0.04 1.64 1.44 1augC1 LEU 448 HD13 -0.06 -0.01 -0.11 -0.04 0.93 0.71 1augC1 LEU 448 HD23 -0.07 0.03 -0.12 -0.04 0.89 0.69 1augC1 ASN 449 H -0.12 0.32 -0.26 -0.55 8.53 7.92 1augC1 ASN 449 HD21 0.03 -0.02 0.03 -0.04 7.03 7.03 1augC1 ASN 449 HD22 0.01 -0.01 0.01 -0.04 7.74 7.71 1augC1 ASN 449 HA -0.06 -0.02 0.25 -0.75 4.76 4.17 1augC1 ASN 449 HB2 -0.08 -0.03 0.16 -0.04 2.88 2.88 1augC1 ASN 449 HB3 -0.06 0.06 0.18 -0.04 2.79 2.93 1augC1 GLY 450 H -0.04 0.63 0.39 -0.55 8.43 8.86 1augC1 GLY 450 HA2 -0.02 -0.00 0.42 -0.51 4.01 3.90 1augC1 GLY 450 HA3 -0.02 0.03 0.63 -0.51 4.01 4.14 1augC1 ALA 451 H -0.04 0.50 -0.18 -0.55 8.40 8.13 1augC1 ALA 451 HA -0.03 0.01 0.36 -0.75 4.34 3.93 1augC1 ALA 451 HB3 -0.04 -0.01 0.03 -0.04 1.41 1.34 1augC1 ALA 452 H -0.02 0.20 0.22 -0.55 8.40 8.25 1augC1 ALA 452 HA -0.02 0.33 0.97 -0.75 4.34 4.86 1augC1 ALA 452 HB3 -0.02 0.00 0.10 -0.04 1.41 1.45 1augC1 GLU 453 H -0.02 0.75 0.10 -0.55 8.60 8.88 1augC1 GLU 453 HA -0.02 0.07 0.79 -0.75 4.29 4.38 1augC1 GLU 453 HB2 -0.03 -0.01 -0.12 -0.04 2.09 1.90 1augC1 GLU 453 HB3 -0.02 -0.03 -0.06 -0.04 1.99 1.84 1augC1 GLU 453 HG2 -0.02 0.20 -0.08 -0.04 2.34 2.40 1augC1 GLU 453 HG3 -0.03 -0.04 -0.10 -0.04 2.34 2.13 1augC1 GLY 454 H -0.02 0.08 0.10 -0.55 8.43 8.04 1augC1 GLY 454 HA2 -0.02 0.01 0.33 -0.51 4.01 3.82 1augC1 GLY 454 HA3 -0.02 0.06 0.52 -0.51 4.01 4.06 1augC1 PRO 455 HA -0.02 0.30 0.47 -0.51 4.44 4.68 1augC1 PRO 455 HB2 -0.03 0.01 -0.20 -0.04 2.28 2.02 1augC1 PRO 455 HB3 -0.03 -0.01 -0.11 -0.04 2.02 1.84 1augC1 PRO 455 HG2 -0.05 0.05 -0.10 -0.04 2.03 1.89 1augC1 PRO 455 HG3 -0.04 0.01 0.00 -0.04 2.03 1.97 1augC1 PRO 455 HD2 -0.04 0.14 0.23 -0.04 3.68 3.97 1augC1 PRO 455 HD3 -0.03 0.00 0.22 -0.04 3.65 3.80 1augC1 ALA 456 H -0.02 0.51 -0.22 -0.55 8.40 8.13 1augC1 ALA 456 HA -0.02 0.23 0.76 -0.75 4.34 4.55 1augC1 ALA 456 HB3 -0.03 -0.00 -0.04 -0.04 1.41 1.30 1augC1 SER 457 H -0.02 0.59 0.39 -0.55 8.46 8.87 1augC1 SER 457 HA -0.02 0.21 0.85 -0.75 4.49 4.77 1augC1 SER 457 HB2 -0.01 0.04 -0.00 -0.04 3.95 3.93 1augC1 SER 457 HB3 -0.01 0.00 0.16 -0.04 3.93 4.04 1augC1 ILE 458 H -0.03 0.62 0.19 -0.55 8.25 8.48 1augC1 ILE 458 HA -0.06 0.31 0.81 -0.75 4.18 4.49 1augC1 ILE 458 HB -0.05 0.09 0.15 -0.04 1.89 2.04 1augC1 ILE 458 HG12 -0.05 -0.01 -0.18 -0.04 1.49 1.21 1augC1 ILE 458 HG13 -0.04 -0.08 -0.41 -0.04 1.21 0.65 1augC1 ILE 458 HG23 -0.06 -0.05 -0.22 -0.04 0.93 0.56 1augC1 ILE 458 HD13 -0.04 -0.02 -0.14 -0.04 0.88 0.64 1augC1 VAL 459 H -0.10 0.77 0.50 -0.55 8.24 8.85 1augC1 VAL 459 HA -0.08 0.06 0.95 -0.75 4.13 4.30 1augC1 VAL 459 HB -0.43 -0.03 0.02 -0.04 2.12 1.64 1augC1 VAL 459 HG13 -0.04 0.01 -0.10 -0.04 0.97 0.80 1augC1 VAL 459 HG23 -0.31 0.00 -0.04 -0.04 0.95 0.57 1augC1 SER 460 H -0.05 0.26 0.20 -0.55 8.46 8.33 1augC1 SER 460 HA -0.01 0.31 1.01 -0.75 4.49 5.05 1augC1 SER 460 HB2 0.01 -0.04 -0.01 -0.04 3.95 3.87 1augC1 SER 460 HB3 0.04 -0.07 -0.26 -0.04 3.93 3.60 1augC1 GLU 461 H 0.09 0.66 0.41 -0.55 8.60 9.22 1augC1 GLU 461 HA 0.12 0.15 0.78 -0.75 4.29 4.59 1augC1 GLU 461 HB2 -0.01 -0.01 0.04 -0.04 2.09 2.07 1augC1 GLU 461 HB3 -0.02 0.04 0.01 -0.04 1.99 1.97 1augC1 GLU 461 HG2 0.00 -0.00 -0.38 -0.04 2.34 1.93 1augC1 GLU 461 HG3 0.12 0.00 -0.05 -0.04 2.34 2.37 1augC1 GLN 462 H -0.30 0.18 0.14 -0.55 8.47 7.94 1augC1 GLN 462 HE21 -0.33 0.01 -0.04 -0.04 6.97 6.57 1augC1 GLN 462 HE22 -0.38 0.00 -0.12 -0.04 7.69 7.16 1augC1 GLN 462 HA -0.42 0.25 0.99 -0.75 4.36 4.42 1augC1 GLN 462 HB2 -2.09 0.00 0.02 -0.04 2.15 0.04 1augC1 GLN 462 HB3 -0.67 -0.01 0.05 -0.04 2.02 1.35 1augC1 GLN 462 HG2 -0.49 0.02 -0.18 -0.04 2.40 1.71 1augC1 GLN 462 HG3 -1.09 0.02 -0.16 -0.04 2.39 1.12 1augC1 VAL 463 H -0.31 0.51 0.31 -0.55 8.24 8.20 1augC1 VAL 463 HA -0.15 0.17 0.72 -0.75 4.13 4.10 1augC1 VAL 463 HB -0.57 -0.01 0.02 -0.04 2.12 1.52 1augC1 VAL 463 HG13 -0.21 0.00 -0.06 -0.04 0.97 0.66 1augC1 VAL 463 HG23 -0.17 0.01 -0.25 -0.04 0.95 0.50 1augC1 PRO 464 HA 0.03 0.06 0.68 -0.51 4.44 4.70 1augC1 PRO 464 HB2 0.00 -0.03 -0.05 -0.04 2.28 2.16 1augC1 PRO 464 HB3 -0.02 0.11 0.06 -0.04 2.02 2.13 1augC1 PRO 464 HG2 -0.00 -0.09 -0.06 -0.04 2.03 1.84 1augC1 PRO 464 HG3 -0.02 0.12 -0.01 -0.04 2.03 2.08 1augC1 PRO 464 HD2 -0.05 0.11 0.23 -0.04 3.68 3.92 1augC1 PRO 464 HD3 -0.08 0.26 0.10 -0.04 3.65 3.89 1augC1 THR 465 H 0.06 0.23 0.08 -0.55 8.28 8.11 1augC1 THR 465 HA -0.21 0.10 0.60 -0.75 4.39 4.13 1augC1 THR 465 HB -0.08 0.01 0.22 -0.04 4.32 4.44 1augC1 THR 465 HG23 -0.80 -0.02 0.06 -0.04 1.22 0.42 1augC1 VAL 466 H -0.12 0.67 -0.21 -0.55 8.24 8.03 1augC1 VAL 466 HA -0.20 -0.01 0.73 -0.75 4.13 3.90 1augC1 VAL 466 HB -0.03 -0.03 -0.03 -0.04 2.12 1.99 1augC1 VAL 466 HG13 0.00 0.07 0.02 -0.04 0.97 1.02 1augC1 VAL 466 HG23 -0.01 -0.03 -0.26 -0.04 0.95 0.61 1augC1 PHE 467 H -0.42 0.12 0.11 -0.55 8.34 7.59 1augC1 PHE 467 HA -0.69 0.05 0.54 -0.75 4.62 3.76 1augC1 PHE 467 HB2 -0.91 -0.00 0.09 -0.04 3.15 2.28 1augC1 PHE 467 HB3 -1.80 0.12 -0.03 -0.04 3.06 1.31 1augC1 PHE 467 HD2 -0.92 0.01 0.02 -0.04 7.28 6.35 1augC1 PHE 467 HE2 -0.32 0.12 -0.07 -0.04 7.38 7.07 1augC1 PHE 467 HZ -0.30 -0.01 -0.02 -0.04 7.32 6.95 1augC1 TYR 468 H 0.32 0.16 0.08 -0.55 8.29 8.30 1augC1 TYR 468 HA 0.27 0.10 0.35 -0.75 4.56 4.53 1augC1 TYR 468 HB2 0.09 0.05 0.17 -0.04 3.06 3.33 1augC1 TYR 468 HB3 0.10 0.07 0.03 -0.04 2.98 3.15 1augC1 TYR 468 HD2 0.14 0.05 -0.05 -0.04 7.15 7.25 1augC1 TYR 468 HE2 0.00 0.04 -0.05 -0.04 6.85 6.80 1augC1 LYS 469 H 0.14 0.59 0.03 -0.55 8.42 8.63 1augC1 LYS 469 HA 0.09 0.08 0.44 -0.75 4.32 4.18 1augC1 LYS 469 HB2 0.09 0.07 0.10 -0.04 1.87 2.09 1augC1 LYS 469 HB3 0.03 -0.04 0.00 -0.04 1.79 1.74 1augC1 LYS 469 HG2 0.02 -0.01 -0.08 -0.04 1.46 1.36 1augC1 LYS 469 HG3 0.04 0.01 0.05 -0.04 1.46 1.52 1augC1 LYS 469 HD2 0.06 0.03 0.02 -0.04 1.69 1.75 1augC1 LYS 469 HD3 0.04 -0.04 -0.01 -0.04 1.68 1.63 1augC1 LYS 469 HE2 0.02 0.02 -0.01 -0.04 2.99 2.99 1augC1 LYS 469 HE3 0.03 0.04 -0.01 -0.04 2.99 3.01 1augC1 SER 470 H 0.03 0.43 -0.19 -0.55 8.46 8.19 1augC1 SER 470 HA 0.01 0.05 0.42 -0.75 4.49 4.22 1augC1 SER 470 HB2 0.09 -0.01 -0.03 -0.04 3.95 3.96 1augC1 SER 470 HB3 0.11 0.25 0.18 -0.04 3.93 4.43 1augC1 LEU 471 H 0.10 0.14 -0.51 -0.55 8.37 7.56 1augC1 LEU 471 HA 0.02 0.08 0.37 -0.75 4.35 4.07 1augC1 LEU 471 HB2 0.10 0.01 0.10 -0.04 1.64 1.81 1augC1 LEU 471 HB3 0.06 0.09 -0.05 -0.04 1.64 1.70 1augC1 LEU 471 HG -0.00 0.08 -0.02 -0.04 1.64 1.65 1augC1 LEU 471 HD13 -0.10 -0.01 -0.09 -0.04 0.93 0.69 1augC1 LEU 471 HD23 -0.08 -0.02 -0.01 -0.04 0.89 0.75 1augC1 ALA 472 H 0.07 0.30 -0.15 -0.55 8.40 8.06 1augC1 ALA 472 HA 0.04 0.08 0.36 -0.75 4.34 4.07 1augC1 ALA 472 HB3 0.04 0.02 0.11 -0.04 1.41 1.54 1augC1 VAL 473 H 0.02 0.51 -0.02 -0.55 8.24 8.19 1augC1 VAL 473 HA -0.01 0.04 0.43 -0.75 4.13 3.84 1augC1 VAL 473 HB -0.03 0.07 0.17 -0.04 2.12 2.28 1augC1 VAL 473 HG13 -0.06 0.00 -0.03 -0.04 0.97 0.84 1augC1 VAL 473 HG23 -0.02 0.01 0.06 -0.04 0.95 0.96 1augC1 LEU 474 H -0.01 0.46 -0.25 -0.55 8.37 8.02 1augC1 LEU 474 HA -0.03 0.03 0.39 -0.75 4.35 3.99 1augC1 LEU 474 HB2 -0.03 -0.02 0.05 -0.04 1.64 1.59 1augC1 LEU 474 HB3 0.00 0.09 0.11 -0.04 1.64 1.80 1augC1 LEU 474 HG -0.01 0.02 -0.30 -0.04 1.64 1.31 1augC1 LEU 474 HD13 -0.03 -0.01 -0.08 -0.04 0.93 0.76 1augC1 LEU 474 HD23 0.00 -0.00 -0.11 -0.04 0.89 0.74 1augC1 ARG 475 H 0.02 0.51 -0.17 -0.55 8.46 8.26 1augC1 ARG 475 HA 0.02 0.04 0.35 -0.75 4.34 3.99 1augC1 ARG 475 HB2 0.03 0.12 0.21 -0.04 1.90 2.22 1augC1 ARG 475 HB3 0.04 -0.02 0.03 -0.04 1.80 1.81 1augC1 ARG 475 HG2 0.07 -0.01 0.03 -0.04 1.67 1.72 1augC1 ARG 475 HG3 0.04 0.18 0.09 -0.04 1.67 1.94 1augC1 ARG 475 HD2 0.05 -0.04 -0.01 -0.04 3.22 3.17 1augC1 ARG 475 HD3 0.06 0.01 -0.01 -0.04 3.22 3.23 1augC1 GLU 476 H 0.01 0.46 -0.20 -0.55 8.60 8.33 1augC1 GLU 476 HA -0.00 0.03 0.42 -0.75 4.29 3.98 1augC1 GLU 476 HB2 -0.01 0.10 0.16 -0.04 2.09 2.30 1augC1 GLU 476 HB3 -0.01 -0.02 -0.06 -0.04 1.99 1.86 1augC1 GLU 476 HG2 0.00 0.07 0.05 -0.04 2.34 2.42 1augC1 GLU 476 HG3 -0.01 -0.04 0.01 -0.04 2.34 2.26 1augC1 ALA 477 H 0.00 0.48 -0.18 -0.55 8.40 8.16 1augC1 ALA 477 HA 0.06 0.00 0.42 -0.75 4.34 4.08 1augC1 ALA 477 HB3 0.05 0.02 0.06 -0.04 1.41 1.50 1augC1 ILE 478 H -0.01 0.53 -0.23 -0.55 8.25 7.99 1augC1 ILE 478 HA -0.03 0.03 0.41 -0.75 4.18 3.83 1augC1 ILE 478 HB -0.07 0.12 0.15 -0.04 1.89 2.04 1augC1 ILE 478 HG12 -0.08 -0.03 -0.06 -0.04 1.49 1.28 1augC1 ILE 478 HG13 -0.04 0.22 -0.01 -0.04 1.21 1.34 1augC1 ILE 478 HG23 -0.38 0.00 -0.08 -0.04 0.93 0.43 1augC1 ILE 478 HD13 -0.07 -0.03 -0.11 -0.04 0.88 0.64 1augC1 LYS 479 H -0.02 0.45 -0.13 -0.55 8.42 8.16 1augC1 LYS 479 HA -0.01 0.05 0.30 -0.75 4.32 3.91 1augC1 LYS 479 HB2 -0.01 0.06 0.20 -0.04 1.87 2.08 1augC1 LYS 479 HB3 -0.02 -0.03 -0.04 -0.04 1.79 1.66 1augC1 LYS 479 HG2 0.01 -0.07 -0.00 -0.04 1.46 1.35 1augC1 LYS 479 HG3 0.02 -0.01 0.02 -0.04 1.46 1.46 1augC1 LYS 479 HD2 0.02 -0.03 0.02 -0.04 1.69 1.66 1augC1 LYS 479 HD3 0.03 -0.02 -0.04 -0.04 1.68 1.61 1augC1 LYS 479 HE2 0.14 -0.02 -0.03 -0.04 2.99 3.05 1augC1 LYS 479 HE3 0.04 -0.05 -0.02 -0.04 2.99 2.91 1augC1 LYS 480 H -0.06 0.52 -0.04 -0.55 8.42 8.29 1augC1 LYS 480 HA -0.11 0.01 0.48 -0.75 4.32 3.95 1augC1 LYS 480 HB2 -0.12 -0.06 0.11 -0.04 1.87 1.76 1augC1 LYS 480 HB3 -0.21 0.07 0.16 -0.04 1.79 1.77 1augC1 LYS 480 HG2 -0.66 0.05 -0.23 -0.04 1.46 0.57 1augC1 LYS 480 HG3 -0.20 -0.05 0.01 -0.04 1.46 1.18 1augC1 LYS 480 HD2 -0.11 -0.05 -0.02 -0.04 1.69 1.47 1augC1 LYS 480 HD3 -0.18 0.00 -0.03 -0.04 1.68 1.43 1augC1 LYS 480 HE2 -0.20 0.03 -0.05 -0.04 2.99 2.73 1augC1 LYS 480 HE3 -0.10 -0.02 -0.02 -0.04 2.99 2.81 1augC1 HIS 481 H -0.05 0.44 -0.22 -0.55 8.41 8.04 1augC1 HIS 481 HA -0.01 0.17 0.79 -0.75 4.63 4.83 1augC1 HIS 481 HB2 -0.02 0.10 -0.00 -0.04 3.26 3.30 1augC1 HIS 481 HB3 -0.01 -0.05 -0.05 -0.04 3.20 3.04 1augC1 HIS 481 HD2 -0.02 0.07 0.01 -0.04 6.97 6.99 1augC1 HIS 481 HE1 0.01 -0.03 -0.04 -0.04 7.75 7.64 1augC1 GLN 482 H 0.01 0.40 -0.14 -0.55 8.47 8.19 1augC1 GLN 482 HE21 0.03 -0.13 0.04 -0.04 6.97 6.86 1augC1 GLN 482 HE22 -0.00 0.17 0.09 -0.04 7.69 7.91 1augC1 GLN 482 HA 0.01 0.08 0.33 -0.75 4.36 4.03 1augC1 GLN 482 HB2 0.03 0.06 -0.06 -0.04 2.15 2.14 1augC1 GLN 482 HB3 0.04 -0.06 0.14 -0.04 2.02 2.10 1augC1 GLN 482 HG2 -0.00 0.12 -0.20 -0.04 2.40 2.28 1augC1 GLN 482 HG3 0.01 -0.10 -0.05 -0.04 2.39 2.22 1augC1 PRO 483 HA 0.02 0.06 0.42 -0.51 4.44 4.43 1augC1 PRO 483 HB2 -0.02 0.12 -0.04 -0.04 2.28 2.30 1augC1 PRO 483 HB3 -0.00 -0.03 -0.13 -0.04 2.02 1.82 1augC1 PRO 483 HG2 -0.06 0.01 -0.11 -0.04 2.03 1.83 1augC1 PRO 483 HG3 -0.03 -0.06 -0.09 -0.04 2.03 1.82 1augC1 PRO 483 HD2 -0.04 0.11 0.14 -0.04 3.68 3.86 1augC1 PRO 483 HD3 0.05 0.05 -0.14 -0.04 3.65 3.57 1augC1 ASP 484 H 0.01 0.41 0.39 -0.55 8.40 8.67 1augC1 ASP 484 HA 0.07 0.16 0.86 -0.75 4.63 4.96 1augC1 ASP 484 HB2 0.01 -0.00 0.20 -0.04 2.71 2.88 1augC1 ASP 484 HB3 0.04 0.03 0.15 -0.04 2.70 2.87 1augC1 ILE 485 H -0.02 0.38 0.23 -0.55 8.25 8.29 1augC1 ILE 485 HA -0.03 0.39 0.88 -0.75 4.18 4.67 1augC1 ILE 485 HB -0.02 -0.06 0.04 -0.04 1.89 1.81 1augC1 ILE 485 HG12 -0.01 0.06 -0.03 -0.04 1.49 1.47 1augC1 ILE 485 HG13 -0.01 -0.04 -0.66 -0.04 1.21 0.47 1augC1 ILE 485 HG23 -0.03 -0.01 -0.19 -0.04 0.93 0.66 1augC1 ILE 485 HD13 -0.01 -0.00 -0.28 -0.04 0.88 0.54 1augC1 ILE 486 H -0.03 0.66 0.35 -0.55 8.25 8.68 1augC1 ILE 486 HA -0.05 0.23 0.92 -0.75 4.18 4.52 1augC1 ILE 486 HB -0.03 -0.08 0.08 -0.04 1.89 1.82 1augC1 ILE 486 HG12 -0.05 0.04 -0.12 -0.04 1.49 1.31 1augC1 ILE 486 HG13 -0.06 0.02 -0.46 -0.04 1.21 0.67 1augC1 ILE 486 HG23 -0.05 -0.03 -0.19 -0.04 0.93 0.62 1augC1 ILE 486 HD13 -0.07 0.00 -0.13 -0.04 0.88 0.64 1augC1 ILE 487 H -0.08 0.81 0.23 -0.55 8.25 8.66 1augC1 ILE 487 HA -0.10 0.12 0.76 -0.75 4.18 4.21 1augC1 ILE 487 HB -0.10 -0.00 0.12 -0.04 1.89 1.87 1augC1 ILE 487 HG12 -0.06 0.01 -0.19 -0.04 1.49 1.21 1augC1 ILE 487 HG13 -0.06 0.01 -0.47 -0.04 1.21 0.65 1augC1 ILE 487 HG23 -0.15 -0.02 -0.21 -0.04 0.93 0.51 1augC1 ILE 487 HD13 -0.05 0.00 -0.24 -0.04 0.88 0.54 1augC1 CYS 488 H -0.18 0.58 0.26 -0.55 8.50 8.62 1augC1 CYS 488 HA -0.21 0.04 0.91 -0.75 4.58 4.57 1augC1 CYS 488 HB2 -0.02 -0.03 0.07 -0.04 2.97 2.95 1augC1 CYS 488 HB3 -0.10 -0.04 -0.05 -0.04 2.97 2.75 1augC1 VAL 489 H -0.30 0.49 0.24 -0.55 8.24 8.13 1augC1 VAL 489 HA -0.66 0.36 1.11 -0.75 4.13 4.19 1augC1 VAL 489 HB -0.10 0.10 0.20 -0.04 2.12 2.27 1augC1 VAL 489 HG13 -0.07 -0.02 -0.10 -0.04 0.97 0.73 1augC1 VAL 489 HG23 -0.17 0.01 -0.20 -0.04 0.95 0.54 1augC1 GLY 490 H -0.24 0.63 0.41 -0.55 8.43 8.68 1augC1 GLY 490 HA2 0.35 0.01 0.73 -0.51 4.01 4.60 1augC1 GLY 490 HA3 0.45 0.02 0.33 -0.51 4.01 4.30 1augC1 GLN 491 H 0.23 0.08 0.19 -0.55 8.47 8.43 1augC1 GLN 491 HE21 0.23 -0.12 0.09 -0.04 6.97 7.13 1augC1 GLN 491 HE22 0.14 0.43 -0.04 -0.04 7.69 8.18 1augC1 GLN 491 HA 0.15 0.30 0.79 -0.75 4.36 4.84 1augC1 GLN 491 HB2 0.16 -0.15 0.11 -0.04 2.15 2.23 1augC1 GLN 491 HB3 0.15 -0.02 0.20 -0.04 2.02 2.31 1augC1 GLN 491 HG2 -0.01 -0.09 -0.23 -0.04 2.40 2.03 1augC1 GLN 491 HG3 0.04 0.29 -0.17 -0.04 2.39 2.51 1augC1 ALA 492 H 0.01 0.90 0.20 -0.55 8.40 8.97 1augC1 ALA 492 HA -0.19 0.11 0.83 -0.75 4.34 4.34 1augC1 ALA 492 HB3 -0.40 0.01 0.03 -0.04 1.41 1.01 1augC1 GLY 493 H -0.24 0.14 -0.09 -0.55 8.43 7.70 1augC1 GLY 493 HA2 -1.35 -0.01 0.47 -0.51 4.01 2.61 1augC1 GLY 493 HA3 -0.91 0.06 0.33 -0.51 4.01 2.98 1augC1 GLY 494 H -0.38 0.16 0.22 -0.55 8.43 7.90 1augC1 GLY 494 HA2 -0.00 0.01 0.42 -0.51 4.01 3.93 1augC1 GLY 494 HA3 -0.07 0.16 0.82 -0.51 4.01 4.42 1augC1 ARG 495 H -0.14 0.38 -0.17 -0.55 8.46 7.98 1augC1 ARG 495 HA -0.03 0.14 0.68 -0.75 4.34 4.38 1augC1 ARG 495 HB2 -0.03 0.06 -0.08 -0.04 1.90 1.81 1augC1 ARG 495 HB3 -0.02 -0.04 0.06 -0.04 1.80 1.76 1augC1 ARG 495 HG2 -0.10 -0.05 -0.15 -0.04 1.67 1.33 1augC1 ARG 495 HG3 -0.10 0.05 -0.03 -0.04 1.67 1.55 1augC1 ARG 495 HD2 -0.03 0.00 -0.06 -0.04 3.22 3.08 1augC1 ARG 495 HD3 -0.10 -0.03 -0.09 -0.04 3.22 2.97 1augC1 MET 496 H -0.00 0.13 0.10 -0.55 8.47 8.15 1augC1 MET 496 HA 0.01 0.15 0.64 -0.75 4.52 4.56 1augC1 MET 496 HB2 0.00 -0.01 -0.03 -0.04 2.15 2.08 1augC1 MET 496 HB3 0.00 0.02 0.07 -0.04 2.03 2.08 1augC1 MET 496 HG2 0.01 -0.01 -0.02 -0.04 2.63 2.57 1augC1 MET 496 HG3 0.01 0.04 -0.16 -0.04 2.56 2.41 1augC1 MET 496 HE3 0.01 0.01 0.00 -0.04 2.10 2.08 1augC1 GLN 497 H -0.00 0.17 -0.08 -0.55 8.47 8.02 1augC1 GLN 497 HE21 0.02 -0.02 -0.13 -0.04 6.97 6.80 1augC1 GLN 497 HE22 0.01 0.04 -0.15 -0.04 7.69 7.54 1augC1 GLN 497 HA -0.00 0.26 0.70 -0.75 4.36 4.56 1augC1 GLN 497 HB2 0.01 -0.07 -0.24 -0.04 2.15 1.81 1augC1 GLN 497 HB3 0.00 0.08 -0.31 -0.04 2.02 1.75 1augC1 GLN 497 HG2 -0.00 0.01 -0.29 -0.04 2.40 2.07 1augC1 GLN 497 HG3 0.00 -0.06 -0.72 -0.04 2.39 1.57 1augC1 ILE 498 H 0.00 0.72 0.28 -0.55 8.25 8.70 1augC1 ILE 498 HA 0.02 0.07 0.67 -0.75 4.18 4.19 1augC1 ILE 498 HB 0.00 0.03 0.16 -0.04 1.89 2.04 1augC1 ILE 498 HG12 0.01 0.03 0.04 -0.04 1.49 1.53 1augC1 ILE 498 HG13 0.01 0.03 -0.02 -0.04 1.21 1.18 1augC1 ILE 498 HG23 -0.00 -0.01 -0.14 -0.04 0.93 0.73 1augC1 ILE 498 HD13 0.02 -0.03 -0.03 -0.04 0.88 0.80 1augC1 THR 499 H 0.05 0.59 0.20 -0.55 8.28 8.58 1augC1 THR 499 HA 0.01 0.43 1.11 -0.75 4.39 5.19 1augC1 THR 499 HB 0.04 -0.03 -0.02 -0.04 4.32 4.26 1augC1 THR 499 HG23 0.02 0.03 -0.33 -0.04 1.22 0.89 1augC1 PRO 500 HA -0.03 0.10 0.88 -0.51 4.44 4.89 1augC1 PRO 500 HB2 -0.02 -0.04 0.01 -0.04 2.28 2.18 1augC1 PRO 500 HB3 -0.03 0.05 0.06 -0.04 2.02 2.06 1augC1 PRO 500 HG2 -0.02 0.05 -0.04 -0.04 2.03 1.98 1augC1 PRO 500 HG3 -0.02 0.04 -0.07 -0.04 2.03 1.94 1augC1 PRO 500 HD2 -0.01 0.14 0.07 -0.04 3.68 3.84 1augC1 PRO 500 HD3 -0.00 0.22 -0.11 -0.04 3.65 3.72 1augC1 GLU 501 H -0.05 0.56 0.31 -0.55 8.60 8.88 1augC1 GLU 501 HA 0.05 0.14 0.63 -0.75 4.29 4.35 1augC1 GLU 501 HB2 -0.32 0.01 0.09 -0.04 2.09 1.83 1augC1 GLU 501 HB3 0.28 -0.02 -0.11 -0.04 1.99 2.09 1augC1 GLU 501 HG2 0.12 0.04 -0.11 -0.04 2.34 2.35 1augC1 GLU 501 HG3 0.00 -0.06 -0.13 -0.04 2.34 2.11 1augC1 ARG 502 H 0.01 0.63 0.35 -0.55 8.46 8.89 1augC1 ARG 502 HA 0.21 0.11 0.83 -0.75 4.34 4.74 1augC1 ARG 502 HB2 -0.15 0.02 0.12 -0.04 1.90 1.86 1augC1 ARG 502 HB3 0.22 0.00 0.14 -0.04 1.80 2.12 1augC1 ARG 502 HG2 0.37 0.00 0.01 -0.04 1.67 2.02 1augC1 ARG 502 HG3 0.43 -0.04 0.12 -0.04 1.67 2.14 1augC1 ARG 502 HD2 0.05 0.01 0.11 -0.04 3.22 3.35 1augC1 ARG 502 HD3 -0.01 -0.01 0.03 -0.04 3.22 3.18 1augC1 VAL 503 H 0.35 0.09 -0.08 -0.55 8.24 8.04 1augC1 VAL 503 HA 0.17 0.32 1.09 -0.75 4.13 4.96 1augC1 VAL 503 HB 0.08 -0.05 -0.19 -0.04 2.12 1.92 1augC1 VAL 503 HG13 -0.34 0.04 -0.14 -0.04 0.97 0.49 1augC1 VAL 503 HG23 0.36 -0.00 -0.11 -0.04 0.95 1.15 1augC1 ALA 504 H -0.27 0.76 0.29 -0.55 8.40 8.64 1augC1 ALA 504 HA -0.19 0.05 0.76 -0.75 4.34 4.20 1augC1 ALA 504 HB3 -0.93 0.01 -0.09 -0.04 1.41 0.36 1augC1 ILE 505 H 0.01 0.18 0.20 -0.55 8.25 8.09 1augC1 ILE 505 HA -0.07 0.29 0.81 -0.75 4.18 4.46 1augC1 ILE 505 HB -0.01 -0.07 0.04 -0.04 1.89 1.82 1augC1 ILE 505 HG12 -0.05 -0.02 -0.05 -0.04 1.49 1.33 1augC1 ILE 505 HG13 -0.09 0.18 0.04 -0.04 1.21 1.30 1augC1 ILE 505 HG23 -0.04 0.00 -0.06 -0.04 0.93 0.79 1augC1 ILE 505 HD13 -0.05 -0.01 -0.31 -0.04 0.88 0.47 1augC1 ASN 506 H -0.22 0.72 0.28 -0.55 8.53 8.76 1augC1 ASN 506 HD21 -0.07 0.29 0.11 -0.04 7.03 7.32 1augC1 ASN 506 HD22 -0.11 0.13 -0.08 -0.04 7.74 7.64 1augC1 ASN 506 HA -1.06 -0.01 0.45 -0.75 4.76 3.39 1augC1 ASN 506 HB2 -0.46 0.25 0.04 -0.04 2.88 2.67 1augC1 ASN 506 HB3 -0.24 -0.01 0.26 -0.04 2.79 2.76 1augC1 LEU 507 H -0.17 0.51 0.03 -0.55 8.37 8.19 1augC1 LEU 507 HA -0.08 0.27 0.82 -0.75 4.35 4.60 1augC1 LEU 507 HB2 -0.09 -0.04 -0.57 -0.04 1.64 0.91 1augC1 LEU 507 HB3 -0.04 -0.05 -0.14 -0.04 1.64 1.37 1augC1 LEU 507 HG -0.05 0.04 -0.17 -0.04 1.64 1.42 1augC1 LEU 507 HD13 -0.02 -0.02 -0.16 -0.04 0.93 0.69 1augC1 LEU 507 HD23 -0.04 0.02 -0.27 -0.04 0.89 0.56 1augC1 ASN 508 H -0.04 0.77 0.16 -0.55 8.53 8.87 1augC1 ASN 508 HD21 0.30 -0.01 -0.11 -0.04 7.03 7.17 1augC1 ASN 508 HD22 0.05 0.03 -0.16 -0.04 7.74 7.62 1augC1 ASN 508 HA 0.05 0.20 0.77 -0.75 4.76 5.01 1augC1 ASN 508 HB2 -0.14 -0.01 0.06 -0.04 2.88 2.75 1augC1 ASN 508 HB3 -0.52 -0.04 -0.04 -0.04 2.79 2.15 1augC1 GLU 509 H 0.06 0.70 0.03 -0.55 8.60 8.84 1augC1 GLU 509 HA -0.03 0.05 0.83 -0.75 4.29 4.40 1augC1 GLU 509 HB2 -0.01 -0.01 -0.23 -0.04 2.09 1.80 1augC1 GLU 509 HB3 0.03 -0.02 0.11 -0.04 1.99 2.07 1augC1 GLU 509 HG2 0.01 -0.00 -0.02 -0.04 2.34 2.29 1augC1 GLU 509 HG3 0.02 0.03 -0.09 -0.04 2.34 2.26 1augC1 ALA 510 H -0.02 0.83 0.17 -0.55 8.40 8.84 1augC1 ALA 510 HA 0.32 -0.03 0.85 -0.75 4.34 4.73 1augC1 ALA 510 HB3 0.18 0.06 0.07 -0.04 1.41 1.68 1augC1 ARG 511 H 0.07 0.17 0.16 -0.55 8.46 8.31 1augC1 ARG 511 HA 0.02 0.12 0.46 -0.75 4.34 4.18 1augC1 ARG 511 HB2 -0.04 0.04 -0.03 -0.04 1.90 1.83 1augC1 ARG 511 HB3 -0.01 0.02 0.09 -0.04 1.80 1.86 1augC1 ARG 511 HG2 -0.04 0.02 0.05 -0.04 1.67 1.66 1augC1 ARG 511 HG3 -0.02 0.01 0.14 -0.04 1.67 1.76 1augC1 ARG 511 HD2 -0.33 -0.08 0.13 -0.04 3.22 2.91 1augC1 ARG 511 HD3 -0.17 0.06 0.03 -0.04 3.22 3.09 1augC1 ILE 512 H 0.01 0.07 -0.03 -0.55 8.25 7.76 1augC1 ILE 512 HA 0.05 0.18 0.68 -0.75 4.18 4.34 1augC1 ILE 512 HB -0.08 -0.10 -0.14 -0.04 1.89 1.52 1augC1 ILE 512 HG12 -0.03 -0.05 0.03 -0.04 1.49 1.41 1augC1 ILE 512 HG13 0.04 0.09 0.13 -0.04 1.21 1.43 1augC1 ILE 512 HG23 -0.09 0.02 -0.03 -0.04 0.93 0.78 1augC1 ILE 512 HD13 -0.01 0.03 0.04 -0.04 0.88 0.90 1augC1 PRO 513 HA 0.22 0.22 0.59 -0.51 4.44 4.96 1augC1 PRO 513 HB2 0.13 -0.04 -0.08 -0.04 2.28 2.25 1augC1 PRO 513 HB3 0.10 0.09 -0.13 -0.04 2.02 2.04 1augC1 PRO 513 HG2 0.11 0.00 0.07 -0.04 2.03 2.17 1augC1 PRO 513 HG3 0.07 0.06 0.05 -0.04 2.03 2.17 1augC1 PRO 513 HD2 0.08 0.07 0.24 -0.04 3.68 4.02 1augC1 PRO 513 HD3 0.07 0.20 0.08 -0.04 3.65 3.96 1augC1 ASP 514 H 0.24 0.61 0.24 -0.55 8.40 8.95 1augC1 ASP 514 HA 0.29 0.14 0.65 -0.75 4.63 4.96 1augC1 ASP 514 HB2 -0.21 0.16 0.25 -0.04 2.71 2.87 1augC1 ASP 514 HB3 -0.11 0.04 0.17 -0.04 2.70 2.76 1augC1 ASN 515 H 0.06 0.55 0.36 -0.55 8.53 8.96 1augC1 ASN 515 HD21 0.19 0.50 0.17 -0.04 7.03 7.84 1augC1 ASN 515 HD22 0.09 -0.13 0.06 -0.04 7.74 7.72 1augC1 ASN 515 HA 0.18 0.09 0.25 -0.75 4.76 4.53 1augC1 ASN 515 HB2 0.06 0.02 0.12 -0.04 2.88 3.03 1augC1 ASN 515 HB3 0.08 0.04 0.07 -0.04 2.79 2.94 1augC1 GLU 516 H 0.06 -0.04 -0.29 -0.55 8.60 7.78 1augC1 GLU 516 HA 0.06 0.32 1.00 -0.75 4.29 4.92 1augC1 GLU 516 HB2 0.05 -0.12 0.09 -0.04 2.09 2.07 1augC1 GLU 516 HB3 0.06 0.06 0.20 -0.04 1.99 2.27 1augC1 GLU 516 HG2 0.04 0.11 0.01 -0.04 2.34 2.46 1augC1 GLU 516 HG3 0.04 -0.09 -0.22 -0.04 2.34 2.03 1augC1 GLY 517 H 0.10 0.55 -0.20 -0.55 8.43 8.33 1augC1 GLY 517 HA2 0.08 0.07 0.25 -0.51 4.01 3.90 1augC1 GLY 517 HA3 0.06 0.13 0.35 -0.51 4.01 4.05 1augC1 ASN 518 H 0.10 -0.05 -0.32 -0.55 8.53 7.72 1augC1 ASN 518 HD21 0.15 0.10 0.01 -0.04 7.03 7.24 1augC1 ASN 518 HD22 0.07 -0.20 0.07 -0.04 7.74 7.63 1augC1 ASN 518 HA 0.08 0.16 0.52 -0.75 4.76 4.76 1augC1 ASN 518 HB2 0.14 -0.19 0.12 -0.04 2.88 2.91 1augC1 ASN 518 HB3 0.08 0.06 0.02 -0.04 2.79 2.90 1augC1 GLN 519 H 0.02 0.22 0.05 -0.55 8.47 8.22 1augC1 GLN 519 HE21 0.03 0.03 -0.10 -0.04 6.97 6.89 1augC1 GLN 519 HE22 0.04 0.32 -0.20 -0.04 7.69 7.81 1augC1 GLN 519 HA 0.05 0.12 0.72 -0.75 4.36 4.50 1augC1 GLN 519 HB2 0.07 -0.01 -0.22 -0.04 2.15 1.95 1augC1 GLN 519 HB3 0.03 -0.00 0.13 -0.04 2.02 2.14 1augC1 GLN 519 HG2 0.03 0.06 -0.11 -0.04 2.40 2.34 1augC1 GLN 519 HG3 0.10 0.03 -0.35 -0.04 2.39 2.13 1augC1 PRO 520 HA -0.10 0.10 0.67 -0.51 4.44 4.60 1augC1 PRO 520 HB2 -0.24 0.09 -0.09 -0.04 2.28 1.99 1augC1 PRO 520 HB3 -0.15 0.03 0.05 -0.04 2.02 1.90 1augC1 PRO 520 HG2 -0.90 -0.04 -0.06 -0.04 2.03 0.99 1augC1 PRO 520 HG3 -1.46 -0.01 -0.03 -0.04 2.03 0.49 1augC1 PRO 520 HD2 -0.54 0.13 -0.06 -0.04 3.68 3.18 1augC1 PRO 520 HD3 -0.38 0.04 -0.11 -0.04 3.65 3.16 1augC1 VAL 521 H -0.06 0.26 0.18 -0.55 8.24 8.08 1augC1 VAL 521 HA -0.04 0.02 0.96 -0.75 4.13 4.32 1augC1 VAL 521 HB -0.03 -0.00 0.13 -0.04 2.12 2.19 1augC1 VAL 521 HG13 -0.01 -0.00 -0.05 -0.04 0.97 0.87 1augC1 VAL 521 HG23 -0.01 0.05 -0.17 -0.04 0.95 0.78 1augC1 GLY 522 H -0.03 0.14 0.21 -0.55 8.43 8.19 1augC1 GLY 522 HA2 -0.03 -0.00 0.28 -0.51 4.01 3.74 1augC1 GLY 522 HA3 -0.03 0.05 0.33 -0.51 4.01 3.85 1augC1 GLU 523 H -0.06 0.38 -0.12 -0.55 8.60 8.25 1augC1 GLU 523 HA -0.03 0.14 0.75 -0.75 4.29 4.39 1augC1 GLU 523 HB2 -0.05 0.03 -0.10 -0.04 2.09 1.94 1augC1 GLU 523 HB3 -0.07 -0.06 0.01 -0.04 1.99 1.83 1augC1 GLU 523 HG2 0.01 0.33 -0.21 -0.04 2.34 2.42 1augC1 GLU 523 HG3 -0.02 -0.01 0.02 -0.04 2.34 2.29 1augC1 ASP 524 H -0.03 0.12 0.13 -0.55 8.40 8.08 1augC1 ASP 524 HA -0.08 0.28 0.49 -0.75 4.63 4.58 1augC1 ASP 524 HB2 -0.02 -0.04 -0.03 -0.04 2.71 2.58 1augC1 ASP 524 HB3 -0.04 -0.01 -0.39 -0.04 2.70 2.23 1augC1 ILE 525 H -0.15 0.20 -0.14 -0.55 8.25 7.61 1augC1 ILE 525 HA 0.13 0.08 0.56 -0.75 4.18 4.19 1augC1 ILE 525 HB -0.32 -0.01 0.01 -0.04 1.89 1.53 1augC1 ILE 525 HG12 0.31 -0.06 -0.12 -0.04 1.49 1.57 1augC1 ILE 525 HG13 -0.00 -0.02 -0.36 -0.04 1.21 0.78 1augC1 ILE 525 HG23 0.13 0.00 -0.13 -0.04 0.93 0.89 1augC1 ILE 525 HD13 -0.08 0.04 -0.04 -0.04 0.88 0.76 1augC1 SER 526 H -0.05 0.11 -0.05 -0.55 8.46 7.92 1augC1 SER 526 HA 0.08 0.19 0.78 -0.75 4.49 4.78 1augC1 SER 526 HB2 0.27 0.01 -0.14 -0.04 3.95 4.04 1augC1 SER 526 HB3 0.24 -0.02 0.06 -0.04 3.93 4.18 1augC1 GLN 527 H 0.03 0.21 -0.03 -0.55 8.47 8.12 1augC1 GLN 527 HE21 0.00 0.14 -0.10 -0.04 6.97 6.98 1augC1 GLN 527 HE22 -0.01 -0.06 -0.03 -0.04 7.69 7.54 1augC1 GLN 527 HA -0.01 -0.00 0.41 -0.75 4.36 4.01 1augC1 GLN 527 HB2 0.01 0.02 0.14 -0.04 2.15 2.27 1augC1 GLN 527 HB3 -0.00 0.04 0.03 -0.04 2.02 2.05 1augC1 GLN 527 HG2 -0.01 0.02 0.01 -0.04 2.40 2.38 1augC1 GLN 527 HG3 -0.01 -0.01 0.01 -0.04 2.39 2.34 1augC1 GLY 528 H -0.01 0.13 0.23 -0.55 8.43 8.24 1augC1 GLY 528 HA2 -0.01 -0.02 0.34 -0.51 4.01 3.81 1augC1 GLY 528 HA3 -0.00 0.09 0.48 -0.51 4.01 4.06 1augC1 GLY 529 H 0.02 0.37 -0.34 -0.55 8.43 7.93 1augC1 GLY 529 HA2 0.03 0.12 0.55 -0.51 4.01 4.21 1augC1 GLY 529 HA3 0.12 -0.04 0.23 -0.51 4.01 3.80 1augC1 PRO 530 HA -0.11 0.06 0.56 -0.51 4.44 4.44 1augC1 PRO 530 HB2 -0.34 0.04 0.09 -0.04 2.28 2.03 1augC1 PRO 530 HB3 -0.22 0.04 0.14 -0.04 2.02 1.94 1augC1 PRO 530 HG2 -0.85 -0.02 -0.11 -0.04 2.03 1.01 1augC1 PRO 530 HG3 -0.80 0.09 0.03 -0.04 2.03 1.31 1augC1 PRO 530 HD2 -0.05 0.05 0.17 -0.04 3.68 3.81 1augC1 PRO 530 HD3 -0.11 0.18 0.13 -0.04 3.65 3.81 1augC1 ALA 531 H -0.13 0.13 0.17 -0.55 8.40 8.03 1augC1 ALA 531 HA -0.11 0.08 0.43 -0.75 4.34 3.98 1augC1 ALA 531 HB3 -0.11 0.00 0.11 -0.04 1.41 1.38 1augC1 ALA 532 H -0.22 0.11 -0.10 -0.55 8.40 7.65 1augC1 ALA 532 HA -0.02 0.23 0.83 -0.75 4.34 4.63 1augC1 ALA 532 HB3 -0.31 -0.01 -0.10 -0.04 1.41 0.95 1augC1 TYR 533 H -0.09 0.58 0.26 -0.55 8.29 8.49 1augC1 TYR 533 HA -0.22 0.17 0.88 -0.75 4.56 4.64 1augC1 TYR 533 HB2 -0.41 -0.10 0.06 -0.04 3.06 2.57 1augC1 TYR 533 HB3 -0.21 0.19 -0.05 -0.04 2.98 2.86 1augC1 TYR 533 HD2 -0.72 -0.03 -0.05 -0.04 7.15 6.31 1augC1 TYR 533 HE2 -0.38 -0.02 -0.06 -0.04 6.85 6.35 1augC1 TRP 534 H 0.18 0.15 0.14 -0.55 7.97 7.89 1augC1 TRP 534 HE1 0.03 -0.01 0.00 -0.04 10.20 10.18 1augC1 TRP 534 HA 0.07 0.16 0.86 -0.75 4.62 4.95 1augC1 TRP 534 HB2 0.07 0.03 0.13 -0.04 3.23 3.42 1augC1 TRP 534 HB3 0.08 0.09 0.20 -0.04 3.23 3.57 1augC1 TRP 534 HD1 0.05 0.03 0.05 -0.04 7.22 7.31 1augC1 TRP 534 HE3 0.11 0.25 0.01 -0.04 7.59 7.91 1augC1 TRP 534 HZ2 0.04 -0.01 -0.02 -0.04 7.44 7.40 1augC1 TRP 534 HZ3 0.17 -0.05 -0.07 -0.04 7.13 7.14 1augC1 TRP 534 HH2 0.07 -0.02 -0.03 -0.04 7.19 7.16 1augC1 THR 535 H 0.46 0.46 0.32 -0.55 8.28 8.97 1augC1 THR 535 HA 0.40 0.05 0.62 -0.75 4.39 4.70 1augC1 THR 535 HB 0.42 0.17 0.23 -0.04 4.32 5.10 1augC1 THR 535 HG23 0.15 0.01 0.10 -0.04 1.22 1.44 1augC1 GLY 536 H 0.15 0.50 0.40 -0.55 8.43 8.93 1augC1 GLY 536 HA2 0.08 0.19 0.90 -0.51 4.01 4.67 1augC1 GLY 536 HA3 0.06 -0.03 0.45 -0.51 4.01 3.99 1augC1 LEU 537 H 0.08 -0.06 -0.11 -0.55 8.37 7.73 1augC1 LEU 537 HA 0.02 0.34 0.69 -0.75 4.35 4.65 1augC1 LEU 537 HB2 0.02 -0.13 -0.02 -0.04 1.64 1.47 1augC1 LEU 537 HB3 0.00 0.04 -0.10 -0.04 1.64 1.54 1augC1 LEU 537 HG 0.02 -0.02 -0.51 -0.04 1.64 1.09 1augC1 LEU 537 HD13 -0.04 -0.01 -0.17 -0.04 0.93 0.67 1augC1 LEU 537 HD23 -0.01 0.08 -0.26 -0.04 0.89 0.66 1augC1 PRO 538 HA 0.00 0.06 0.49 -0.51 4.44 4.48 1augC1 PRO 538 HB2 0.01 -0.14 -0.04 -0.04 2.28 2.06 1augC1 PRO 538 HB3 0.02 0.17 -0.36 -0.04 2.02 1.81 1augC1 PRO 538 HG2 0.03 -0.16 -0.05 -0.04 2.03 1.80 1augC1 PRO 538 HG3 0.06 0.40 -0.05 -0.04 2.03 2.40 1augC1 PRO 538 HD2 0.01 0.03 0.10 -0.04 3.68 3.79 1augC1 PRO 538 HD3 0.02 0.40 0.09 -0.04 3.65 4.12 1augC1 ILE 539 H 0.00 0.57 -0.20 -0.55 8.25 8.07 1augC1 ILE 539 HA -0.01 0.07 0.00 -0.75 4.18 3.49 1augC1 ILE 539 HB -0.02 -0.00 -0.06 -0.04 1.89 1.77 1augC1 ILE 539 HG12 0.00 0.14 0.06 -0.04 1.49 1.65 1augC1 ILE 539 HG13 -0.02 -0.07 -0.05 -0.04 1.21 1.04 1augC1 ILE 539 HG23 0.01 0.07 -0.12 -0.04 0.93 0.85 1augC1 ILE 539 HD13 -0.02 0.03 -0.15 -0.04 0.88 0.69 1augC1 LYS 540 H -0.02 0.18 -0.12 -0.55 8.42 7.90 1augC1 LYS 540 HA -0.01 0.10 0.45 -0.75 4.32 4.11 1augC1 LYS 540 HB2 -0.02 -0.02 0.10 -0.04 1.87 1.89 1augC1 LYS 540 HB3 -0.01 0.05 0.06 -0.04 1.79 1.84 1augC1 LYS 540 HG2 0.00 0.00 0.06 -0.04 1.46 1.48 1augC1 LYS 540 HG3 -0.01 -0.06 0.05 -0.04 1.46 1.40 1augC1 LYS 540 HD2 -0.02 0.10 0.06 -0.04 1.69 1.79 1augC1 LYS 540 HD3 -0.01 0.09 0.08 -0.04 1.68 1.80 1augC1 LYS 540 HE2 0.03 -0.00 0.03 -0.04 2.99 3.01 1augC1 LYS 540 HE3 0.01 -0.03 -0.00 -0.04 2.99 2.92 1augC1 ARG 541 H -0.02 0.22 -0.31 -0.55 8.46 7.80 1augC1 ARG 541 HA -0.04 0.04 0.46 -0.75 4.34 4.05 1augC1 ARG 541 HB2 -0.05 -0.19 0.15 -0.04 1.90 1.77 1augC1 ARG 541 HB3 -0.01 0.24 0.10 -0.04 1.80 2.09 1augC1 ARG 541 HG2 -0.04 0.03 -0.04 -0.04 1.67 1.58 1augC1 ARG 541 HG3 -0.11 -0.08 0.06 -0.04 1.67 1.51 1augC1 ARG 541 HD2 -0.14 -0.02 0.14 -0.04 3.22 3.16 1augC1 ARG 541 HD3 -0.07 0.14 0.02 -0.04 3.22 3.26 1augC1 ILE 542 H -0.01 0.44 -0.12 -0.55 8.25 8.01 1augC1 ILE 542 HA 0.00 0.07 0.29 -0.75 4.18 3.79 1augC1 ILE 542 HB -0.01 0.03 0.04 -0.04 1.89 1.90 1augC1 ILE 542 HG12 0.00 0.04 -0.03 -0.04 1.49 1.46 1augC1 ILE 542 HG13 0.01 0.12 -0.11 -0.04 1.21 1.18 1augC1 ILE 542 HG23 -0.01 -0.01 -0.19 -0.04 0.93 0.68 1augC1 ILE 542 HD13 -0.01 -0.02 -0.20 -0.04 0.88 0.60 1augC1 VAL 543 H -0.01 0.49 -0.25 -0.55 8.24 7.92 1augC1 VAL 543 HA -0.00 0.01 0.38 -0.75 4.13 3.77 1augC1 VAL 543 HB -0.01 0.09 0.14 -0.04 2.12 2.31 1augC1 VAL 543 HG13 0.00 -0.02 -0.24 -0.04 0.97 0.67 1augC1 VAL 543 HG23 -0.01 -0.01 -0.12 -0.04 0.95 0.76 1augC1 GLU 544 H -0.01 0.49 -0.15 -0.55 8.60 8.38 1augC1 GLU 544 HA -0.00 0.02 0.39 -0.75 4.29 3.94 1augC1 GLU 544 HB2 -0.01 0.09 0.15 -0.04 2.09 2.28 1augC1 GLU 544 HB3 -0.01 -0.04 0.02 -0.04 1.99 1.93 1augC1 GLU 544 HG2 -0.01 0.24 0.12 -0.04 2.34 2.65 1augC1 GLU 544 HG3 -0.01 -0.07 0.02 -0.04 2.34 2.23 1augC1 GLU 545 H -0.00 0.53 -0.21 -0.55 8.60 8.36 1augC1 GLU 545 HA 0.00 0.03 0.48 -0.75 4.29 4.05 1augC1 GLU 545 HB2 0.01 0.08 0.06 -0.04 2.09 2.20 1augC1 GLU 545 HB3 0.01 -0.03 -0.04 -0.04 1.99 1.89 1augC1 GLU 545 HG2 0.01 0.21 0.03 -0.04 2.34 2.55 1augC1 GLU 545 HG3 0.03 -0.01 -0.04 -0.04 2.34 2.27 1augC1 ILE 546 H 0.00 0.62 -0.07 -0.55 8.25 8.24 1augC1 ILE 546 HA 0.01 0.01 0.45 -0.75 4.18 3.90 1augC1 ILE 546 HB -0.00 0.10 0.15 -0.04 1.89 2.09 1augC1 ILE 546 HG12 0.00 -0.05 0.07 -0.04 1.49 1.47 1augC1 ILE 546 HG13 -0.00 0.11 0.03 -0.04 1.21 1.30 1augC1 ILE 546 HG23 0.01 0.02 -0.15 -0.04 0.93 0.77 1augC1 ILE 546 HD13 -0.01 -0.03 -0.13 -0.04 0.88 0.67 1augC1 LYS 547 H 0.00 0.49 -0.14 -0.55 8.42 8.21 1augC1 LYS 547 HA -0.00 0.21 0.40 -0.75 4.32 4.17 1augC1 LYS 547 HB2 -0.00 0.10 0.14 -0.04 1.87 2.07 1augC1 LYS 547 HB3 -0.00 -0.07 -0.02 -0.04 1.79 1.66 1augC1 LYS 547 HG2 -0.00 -0.09 0.09 -0.04 1.46 1.42 1augC1 LYS 547 HG3 -0.00 0.03 0.13 -0.04 1.46 1.58 1augC1 LYS 547 HD2 0.00 0.12 0.10 -0.04 1.69 1.88 1augC1 LYS 547 HD3 0.00 0.01 -0.13 -0.04 1.68 1.52 1augC1 LYS 547 HE2 0.00 0.01 -0.01 -0.04 2.99 2.95 1augC1 LYS 547 HE3 0.00 -0.04 0.01 -0.04 2.99 2.92 1augC1 LYS 548 H 0.00 0.43 -0.25 -0.55 8.42 8.04 1augC1 LYS 548 HA 0.00 -0.01 0.50 -0.75 4.32 4.06 1augC1 LYS 548 HB2 0.01 0.17 0.17 -0.04 1.87 2.17 1augC1 LYS 548 HB3 0.01 -0.07 0.04 -0.04 1.79 1.72 1augC1 LYS 548 HG2 0.00 -0.08 0.07 -0.04 1.46 1.42 1augC1 LYS 548 HG3 0.00 0.27 0.12 -0.04 1.46 1.81 1augC1 LYS 548 HD2 0.01 0.01 0.01 -0.04 1.69 1.68 1augC1 LYS 548 HD3 0.00 -0.05 0.01 -0.04 1.68 1.61 1augC1 LYS 548 HE2 -0.00 0.00 -0.11 -0.04 2.99 2.84 1augC1 LYS 548 HE3 -0.00 -0.03 -0.03 -0.04 2.99 2.88 1augC1 GLU 549 H 0.01 0.38 -0.47 -0.55 8.60 7.97 1augC1 GLU 549 HA 0.02 0.10 0.67 -0.75 4.29 4.32 1augC1 GLU 549 HB2 0.02 0.15 0.13 -0.04 2.09 2.35 1augC1 GLU 549 HB3 0.03 -0.09 0.14 -0.04 1.99 2.04 1augC1 GLU 549 HG2 0.01 0.04 -0.06 -0.04 2.34 2.29 1augC1 GLU 549 HG3 0.01 -0.04 -0.00 -0.04 2.34 2.26 1augC1 GLY 550 H 0.01 0.48 -0.62 -0.55 8.43 7.75 1augC1 GLY 550 HA2 0.00 0.01 0.28 -0.51 4.01 3.79 1augC1 GLY 550 HA3 0.02 -0.00 0.39 -0.51 4.01 3.90 1augC1 ILE 551 H 0.01 0.40 -0.16 -0.55 8.25 7.95 1augC1 ILE 551 HA -0.08 0.19 0.86 -0.75 4.18 4.39 1augC1 ILE 551 HB -0.05 -0.07 0.05 -0.04 1.89 1.78 1augC1 ILE 551 HG12 0.02 -0.04 -0.10 -0.04 1.49 1.33 1augC1 ILE 551 HG13 -0.01 0.12 -0.35 -0.04 1.21 0.92 1augC1 ILE 551 HG23 0.10 0.06 -0.15 -0.04 0.93 0.91 1augC1 ILE 551 HD13 0.02 -0.00 -0.11 -0.04 0.88 0.76 1augC1 PRO 552 HA -0.01 0.06 0.61 -0.51 4.44 4.59 1augC1 PRO 552 HB2 -0.01 -0.00 -0.01 -0.04 2.28 2.21 1augC1 PRO 552 HB3 -0.02 0.02 0.08 -0.04 2.02 2.07 1augC1 PRO 552 HG2 -0.03 -0.01 0.20 -0.04 2.03 2.14 1augC1 PRO 552 HG3 -0.04 0.06 0.13 -0.04 2.03 2.14 1augC1 PRO 552 HD2 -0.10 0.03 0.26 -0.04 3.68 3.83 1augC1 PRO 552 HD3 -0.07 0.19 0.12 -0.04 3.65 3.85 1augC1 ALA 553 H -0.00 0.29 0.26 -0.55 8.40 8.40 1augC1 ALA 553 HA 0.00 0.23 0.93 -0.75 4.34 4.75 1augC1 ALA 553 HB3 -0.00 0.02 -0.04 -0.04 1.41 1.34 1augC1 ALA 554 H 0.00 0.63 0.33 -0.55 8.40 8.81 1augC1 ALA 554 HA 0.01 0.09 0.57 -0.75 4.34 4.26 1augC1 ALA 554 HB3 0.02 0.01 -0.09 -0.04 1.41 1.31 1augC1 VAL 555 H -0.00 0.12 0.14 -0.55 8.24 7.96 1augC1 VAL 555 HA -0.07 0.27 0.83 -0.75 4.13 4.42 1augC1 VAL 555 HB -0.10 0.03 0.03 -0.04 2.12 2.05 1augC1 VAL 555 HG13 -0.02 -0.01 0.05 -0.04 0.97 0.95 1augC1 VAL 555 HG23 -0.49 0.01 -0.09 -0.04 0.95 0.34 1augC1 SER 556 H -0.10 0.60 0.28 -0.55 8.46 8.69 1augC1 SER 556 HA 0.01 0.12 0.81 -0.75 4.49 4.68 1augC1 SER 556 HB2 0.03 0.06 -0.01 -0.04 3.95 4.00 1augC1 SER 556 HB3 0.04 0.07 -0.04 -0.04 3.93 3.96 1augC1 TYR 557 H 0.19 0.19 0.12 -0.55 8.29 8.24 1augC1 TYR 557 HA 0.16 0.10 0.94 -0.75 4.56 5.01 1augC1 TYR 557 HB2 0.08 0.02 0.04 -0.04 3.06 3.16 1augC1 TYR 557 HB3 0.12 0.02 0.15 -0.04 2.98 3.23 1augC1 TYR 557 HD2 0.15 -0.00 -0.04 -0.04 7.15 7.21 1augC1 TYR 557 HE2 0.08 0.04 -0.06 -0.04 6.85 6.87 1augC1 THR 558 H 0.14 0.19 0.01 -0.55 8.28 8.08 1augC1 THR 558 HA 0.13 0.19 0.40 -0.75 4.39 4.35 1augC1 THR 558 HB 0.10 0.17 0.07 -0.04 4.32 4.62 1augC1 THR 558 HG23 0.08 -0.00 -0.01 -0.04 1.22 1.24 1augC1 ALA 559 H 0.13 0.29 0.14 -0.55 8.40 8.41 1augC1 ALA 559 HA 0.22 0.20 0.77 -0.75 4.34 4.76 1augC1 ALA 559 HB3 0.12 0.01 0.03 -0.04 1.41 1.52 1augC1 GLY 560 H 0.08 0.02 -0.19 -0.55 8.43 7.80 1augC1 GLY 560 HA2 0.05 0.09 0.31 -0.51 4.01 3.96 1augC1 GLY 560 HA3 0.08 0.08 0.80 -0.51 4.01 4.45 1augC1 THR 561 H 0.12 0.09 0.21 -0.55 8.28 8.14 1augC1 THR 561 HA 0.08 0.27 0.79 -0.75 4.39 4.78 1augC1 THR 561 HB 0.06 -0.07 0.11 -0.04 4.32 4.38 1augC1 THR 561 HG23 0.03 -0.00 -0.21 -0.04 1.22 1.00 1augC1 PHE 562 H 0.20 0.00 0.07 -0.55 8.34 8.07 1augC1 PHE 562 HA 0.21 0.24 0.64 -0.75 4.62 4.95 1augC1 PHE 562 HB2 0.00 0.06 0.16 -0.04 3.15 3.33 1augC1 PHE 562 HB3 -0.09 -0.03 0.16 -0.04 3.06 3.06 1augC1 PHE 562 HD2 -0.08 0.03 0.11 -0.04 7.28 7.30 1augC1 PHE 562 HE2 -0.57 0.19 0.00 -0.04 7.38 6.96 1augC1 PHE 562 HZ -0.21 0.11 -0.13 -0.04 7.32 7.05 1augC1 VAL 563 H -1.82 0.21 0.12 -0.55 8.24 6.21 1augC1 VAL 563 HA -0.86 0.08 0.25 -0.75 4.13 2.85 1augC1 VAL 563 HB -1.04 0.05 0.08 -0.04 2.12 1.16 1augC1 VAL 563 HG13 -0.43 -0.01 -0.12 -0.04 0.97 0.37 1augC1 VAL 563 HG23 -2.08 0.01 -0.09 -0.04 0.95 -1.25 1augC1 CYS 564 H -0.23 0.08 -0.16 -0.55 8.50 7.64 1augC1 CYS 564 HA 0.07 0.10 0.30 -0.75 4.58 4.29 1augC1 CYS 564 HB2 0.06 0.06 0.07 -0.04 2.97 3.12 1augC1 CYS 564 HB3 -0.24 0.09 -0.03 -0.04 2.97 2.75 1augC1 ASN 565 H -0.03 0.09 -0.32 -0.55 8.53 7.73 1augC1 ASN 565 HD21 -0.01 0.40 0.20 -0.04 7.03 7.59 1augC1 ASN 565 HD22 0.06 0.10 -0.06 -0.04 7.74 7.79 1augC1 ASN 565 HA -0.02 0.06 0.30 -0.75 4.76 4.35 1augC1 ASN 565 HB2 0.06 0.05 -0.28 -0.04 2.88 2.67 1augC1 ASN 565 HB3 0.07 0.02 -0.16 -0.04 2.79 2.68 1augC1 HIS 566 H 0.09 0.30 -0.33 -0.55 8.41 7.92 1augC1 HIS 566 HA 0.09 0.07 0.31 -0.75 4.63 4.34 1augC1 HIS 566 HB2 0.08 0.11 -0.02 -0.04 3.26 3.39 1augC1 HIS 566 HB3 -0.16 0.13 0.13 -0.04 3.20 3.26 1augC1 HIS 566 HD2 -0.11 0.05 -0.07 -0.04 6.97 6.80 1augC1 HIS 566 HE1 0.24 0.12 0.00 -0.04 7.75 8.07 1augC1 LEU 567 H 0.12 0.58 -0.16 -0.55 8.37 8.36 1augC1 LEU 567 HA 0.03 0.00 0.35 -0.75 4.35 3.97 1augC1 LEU 567 HB2 0.27 -0.04 0.00 -0.04 1.64 1.83 1augC1 LEU 567 HB3 0.32 0.09 0.03 -0.04 1.64 2.05 1augC1 LEU 567 HG 0.13 0.02 -0.22 -0.04 1.64 1.53 1augC1 LEU 567 HD13 0.01 -0.02 -0.15 -0.04 0.93 0.74 1augC1 LEU 567 HD23 -0.03 -0.00 -0.14 -0.04 0.89 0.68 1augC1 PHE 568 H 0.12 0.43 -0.24 -0.55 8.34 8.10 1augC1 PHE 568 HA 0.10 0.05 0.31 -0.75 4.62 4.33 1augC1 PHE 568 HB2 -0.37 0.04 0.03 -0.04 3.15 2.81 1augC1 PHE 568 HB3 -0.10 0.08 0.12 -0.04 3.06 3.12 1augC1 PHE 568 HD2 -0.02 -0.02 -0.10 -0.04 7.28 7.09 1augC1 PHE 568 HE2 0.08 -0.01 -0.30 -0.04 7.38 7.12 1augC1 PHE 568 HZ 0.13 0.11 -0.36 -0.04 7.32 7.16 1augC1 TYR 569 H 0.15 0.69 -0.12 -0.55 8.29 8.46 1augC1 TYR 569 HA -0.16 0.04 0.32 -0.75 4.56 4.01 1augC1 TYR 569 HB2 -0.07 0.01 -0.01 -0.04 3.06 2.94 1augC1 TYR 569 HB3 -0.03 0.03 0.06 -0.04 2.98 3.00 1augC1 TYR 569 HD2 -0.03 -0.02 -0.50 -0.04 7.15 6.56 1augC1 TYR 569 HE2 -0.04 -0.00 -0.31 -0.04 6.85 6.45 1augC1 GLY 570 H 0.07 0.58 -0.15 -0.55 8.43 8.39 1augC1 GLY 570 HA2 0.01 0.00 0.31 -0.51 4.01 3.82 1augC1 GLY 570 HA3 -0.03 0.03 0.24 -0.51 4.01 3.74 1augC1 LEU 571 H 0.02 0.60 -0.30 -0.55 8.37 8.14 1augC1 LEU 571 HA -0.02 0.03 0.46 -0.75 4.35 4.06 1augC1 LEU 571 HB2 0.06 -0.04 0.02 -0.04 1.64 1.65 1augC1 LEU 571 HB3 0.14 0.14 0.11 -0.04 1.64 1.98 1augC1 LEU 571 HG 0.02 0.02 -0.39 -0.04 1.64 1.25 1augC1 LEU 571 HD13 -0.01 -0.01 -0.08 -0.04 0.93 0.80 1augC1 LEU 571 HD23 0.10 -0.04 -0.10 -0.04 0.89 0.81 1augC1 MET 572 H -0.18 0.50 -0.17 -0.55 8.47 8.08 1augC1 MET 572 HA -0.25 0.06 0.30 -0.75 4.52 3.87 1augC1 MET 572 HB2 -0.71 0.06 0.09 -0.04 2.15 1.54 1augC1 MET 572 HB3 -0.71 -0.00 0.02 -0.04 2.03 1.30 1augC1 MET 572 HG2 -0.14 0.21 -0.01 -0.04 2.63 2.65 1augC1 MET 572 HG3 -0.17 0.05 -0.15 -0.04 2.56 2.25 1augC1 MET 572 HE3 0.03 -0.00 0.07 -0.04 2.10 2.15 1augC1 ASP 573 H -0.53 0.49 -0.30 -0.55 8.40 7.51 1augC1 ASP 573 HA -0.53 0.05 0.44 -0.75 4.63 3.83 1augC1 ASP 573 HB2 -0.32 0.08 -0.00 -0.04 2.71 2.43 1augC1 ASP 573 HB3 -0.12 0.05 0.05 -0.04 2.70 2.64 1augC1 GLU 574 H -0.13 0.53 -0.11 -0.55 8.60 8.35 1augC1 GLU 574 HA -0.03 0.01 0.42 -0.75 4.29 3.94 1augC1 GLU 574 HB2 0.00 0.16 0.17 -0.04 2.09 2.37 1augC1 GLU 574 HB3 0.15 -0.00 -0.10 -0.04 1.99 2.00 1augC1 GLU 574 HG2 0.02 0.04 0.07 -0.04 2.34 2.43 1augC1 GLU 574 HG3 0.06 -0.05 -0.01 -0.04 2.34 2.30 1augC1 ILE 575 H -0.10 0.59 -0.20 -0.55 8.25 7.98 1augC1 ILE 575 HA 0.05 0.04 0.40 -0.75 4.18 3.91 1augC1 ILE 575 HB -0.13 0.02 0.11 -0.04 1.89 1.85 1augC1 ILE 575 HG12 -0.05 0.06 -0.05 -0.04 1.49 1.42 1augC1 ILE 575 HG13 -0.04 0.01 -0.03 -0.04 1.21 1.11 1augC1 ILE 575 HG23 -0.05 0.03 -0.12 -0.04 0.93 0.75 1augC1 ILE 575 HD13 -0.04 -0.01 -0.21 -0.04 0.88 0.58 1augC1 SER 576 H -0.22 0.52 -0.20 -0.55 8.46 8.02 1augC1 SER 576 HA -0.04 0.03 0.17 -0.75 4.49 3.89 1augC1 SER 576 HB2 -0.22 0.16 0.18 -0.04 3.95 4.03 1augC1 SER 576 HB3 -0.09 0.01 0.12 -0.04 3.93 3.93 1augC1 ARG 577 H -0.17 0.41 -0.26 -0.55 8.46 7.89 1augC1 ARG 577 HA -0.13 0.12 0.77 -0.75 4.34 4.35 1augC1 ARG 577 HB2 -0.46 0.07 0.05 -0.04 1.90 1.52 1augC1 ARG 577 HB3 -0.47 -0.07 0.01 -0.04 1.80 1.23 1augC1 ARG 577 HG2 -0.08 -0.02 -0.03 -0.04 1.67 1.50 1augC1 ARG 577 HG3 -0.09 0.08 0.02 -0.04 1.67 1.65 1augC1 ARG 577 HD2 -0.10 -0.03 -0.03 -0.04 3.22 3.02 1augC1 ARG 577 HD3 -0.02 -0.05 -0.04 -0.04 3.22 3.07 1augC1 HIS 578 H -0.15 0.43 -0.09 -0.55 8.41 8.06 1augC1 HIS 578 HA -0.16 0.21 1.08 -0.75 4.63 5.01 1augC1 HIS 578 HB2 -0.40 0.08 0.00 -0.04 3.26 2.91 1augC1 HIS 578 HB3 -0.50 -0.06 0.11 -0.04 3.20 2.70 1augC1 HIS 578 HD2 -0.08 0.11 0.02 -0.04 6.97 6.97 1augC1 HIS 578 HE1 -0.01 -0.07 -0.06 -0.04 7.75 7.57 1augC1 HIS 579 H -0.02 0.50 0.15 -0.55 8.41 8.50 1augC1 HIS 579 HA 0.12 0.14 0.69 -0.75 4.63 4.82 1augC1 HIS 579 HB2 -0.08 -0.06 0.16 -0.04 3.26 3.25 1augC1 HIS 579 HB3 -0.15 -0.01 0.16 -0.04 3.20 3.15 1augC1 HIS 579 HD2 0.03 -0.02 -0.30 -0.04 6.97 6.64 1augC1 HIS 579 HE1 0.03 -0.04 -0.06 -0.04 7.75 7.64 1augC1 PRO 580 HA 0.00 0.11 0.20 -0.51 4.44 4.25 1augC1 PRO 580 HB2 0.04 -0.01 0.06 -0.04 2.28 2.33 1augC1 PRO 580 HB3 0.02 0.11 0.07 -0.04 2.02 2.18 1augC1 PRO 580 HG2 0.10 -0.00 -0.04 -0.04 2.03 2.05 1augC1 PRO 580 HG3 0.05 0.02 -0.02 -0.04 2.03 2.04 1augC1 PRO 580 HD2 0.09 0.14 -0.17 -0.04 3.68 3.70 1augC1 PRO 580 HD3 0.02 0.16 -0.12 -0.04 3.65 3.67 1augC1 HIS 581 H 0.08 0.05 -0.66 -0.55 8.41 7.34 1augC1 HIS 581 HA 0.03 0.11 0.71 -0.75 4.63 4.72 1augC1 HIS 581 HB2 0.02 -0.01 0.07 -0.04 3.26 3.31 1augC1 HIS 581 HB3 0.03 -0.07 0.00 -0.04 3.20 3.12 1augC1 HIS 581 HD2 0.02 -0.01 -0.13 -0.04 6.97 6.80 1augC1 HIS 581 HE1 0.13 -0.01 -0.01 -0.04 7.75 7.81 1augC1 ILE 582 H -0.29 0.46 0.02 -0.55 8.25 7.88 1augC1 ILE 582 HA -0.16 0.28 0.69 -0.75 4.18 4.23 1augC1 ILE 582 HB -0.17 0.02 0.10 -0.04 1.89 1.79 1augC1 ILE 582 HG12 -0.31 0.25 -0.01 -0.04 1.49 1.38 1augC1 ILE 582 HG13 -0.93 -0.12 0.02 -0.04 1.21 0.14 1augC1 ILE 582 HG23 -0.09 -0.04 -0.43 -0.04 0.93 0.32 1augC1 ILE 582 HD13 -0.22 -0.05 -0.06 -0.04 0.88 0.51 1augC1 ARG 583 H -0.04 0.63 0.35 -0.55 8.46 8.85 1augC1 ARG 583 HA -0.00 0.11 0.85 -0.75 4.34 4.54 1augC1 ARG 583 HB2 -0.00 0.01 0.25 -0.04 1.90 2.12 1augC1 ARG 583 HB3 0.01 0.02 0.07 -0.04 1.80 1.85 1augC1 ARG 583 HG2 0.01 0.01 0.09 -0.04 1.67 1.73 1augC1 ARG 583 HG3 0.01 0.07 -0.07 -0.04 1.67 1.64 1augC1 ARG 583 HD2 0.02 0.08 0.14 -0.04 3.22 3.42 1augC1 ARG 583 HD3 0.02 -0.07 0.09 -0.04 3.22 3.22 1augC1 GLY 584 H 0.02 0.21 0.13 -0.55 8.43 8.24 1augC1 GLY 584 HA2 -0.01 0.35 1.06 -0.51 4.01 4.90 1augC1 GLY 584 HA3 0.01 -0.01 0.23 -0.51 4.01 3.72 1augC1 GLY 585 H 0.00 0.52 0.29 -0.55 8.43 8.70 1augC1 GLY 585 HA2 0.18 0.06 0.47 -0.51 4.01 4.21 1augC1 GLY 585 HA3 0.01 0.01 0.41 -0.51 4.01 3.94 1augC1 PHE 586 H -0.33 0.31 0.26 -0.55 8.34 8.03 1augC1 PHE 586 HA -0.28 0.30 1.00 -0.75 4.62 4.88 1augC1 PHE 586 HB2 -1.14 -0.03 -0.15 -0.04 3.15 1.79 1augC1 PHE 586 HB3 -1.06 -0.06 -0.01 -0.04 3.06 1.89 1augC1 PHE 586 HD2 -0.28 -0.04 -0.30 -0.04 7.28 6.62 1augC1 PHE 586 HE2 -0.53 -0.05 -0.19 -0.04 7.38 6.57 1augC1 PHE 586 HZ 0.05 -0.14 -0.20 -0.04 7.32 7.00 1augC1 ILE 587 H -0.83 0.71 0.34 -0.55 8.25 7.93 1augC1 ILE 587 HA -0.06 0.11 0.86 -0.75 4.18 4.33 1augC1 ILE 587 HB -0.20 0.01 0.01 -0.04 1.89 1.67 1augC1 ILE 587 HG12 -0.07 -0.03 0.01 -0.04 1.49 1.36 1augC1 ILE 587 HG13 -0.13 -0.06 -0.41 -0.04 1.21 0.57 1augC1 ILE 587 HG23 -0.05 0.00 -0.30 -0.04 0.93 0.55 1augC1 ILE 587 HD13 -0.07 0.02 -0.15 -0.04 0.88 0.64 1augC1 HIS 588 H 0.12 0.72 0.24 -0.55 8.41 8.95 1augC1 HIS 588 HA 0.13 0.21 0.94 -0.75 4.63 5.15 1augC1 HIS 588 HB2 0.11 0.11 0.16 -0.04 3.26 3.60 1augC1 HIS 588 HB3 0.07 0.01 -0.01 -0.04 3.20 3.22 1augC1 HIS 588 HD2 0.20 0.09 -0.60 -0.04 6.97 6.61 1augC1 HIS 588 HE1 -0.03 0.14 -0.02 -0.04 7.75 7.80 1augC1 ILE 589 H 0.18 0.51 0.39 -0.55 8.25 8.78 1augC1 ILE 589 HA 0.05 0.21 0.96 -0.75 4.18 4.64 1augC1 ILE 589 HB 0.04 0.06 -0.06 -0.04 1.89 1.89 1augC1 ILE 589 HG12 0.08 0.04 -0.20 -0.04 1.49 1.37 1augC1 ILE 589 HG13 0.08 -0.03 -0.19 -0.04 1.21 1.03 1augC1 ILE 589 HG23 0.01 -0.00 -0.26 -0.04 0.93 0.63 1augC1 ILE 589 HD13 0.06 -0.04 -0.36 -0.04 0.88 0.50 1augC1 PRO 590 HA -0.07 0.16 0.46 -0.51 4.44 4.47 1augC1 PRO 590 HB2 0.04 0.06 -0.10 -0.04 2.28 2.24 1augC1 PRO 590 HB3 0.01 0.28 -0.03 -0.04 2.02 2.24 1augC1 PRO 590 HG2 0.01 0.04 -0.38 -0.04 2.03 1.67 1augC1 PRO 590 HG3 0.00 0.06 -0.39 -0.04 2.03 1.67 1augC1 PRO 590 HD2 0.03 0.06 -0.02 -0.04 3.68 3.70 1augC1 PRO 590 HD3 0.02 0.16 0.01 -0.04 3.65 3.80 1augC1 TYR 591 H -0.02 0.21 0.14 -0.55 8.29 8.08 1augC1 TYR 591 HA 0.04 0.00 0.62 -0.75 4.56 4.47 1augC1 TYR 591 HB2 0.02 0.25 0.10 -0.04 3.06 3.39 1augC1 TYR 591 HB3 0.02 0.08 0.00 -0.04 2.98 3.05 1augC1 TYR 591 HD2 0.03 0.08 0.07 -0.04 7.15 7.29 1augC1 TYR 591 HE2 0.02 0.03 0.03 -0.04 6.85 6.89 1augC1 ILE 592 H 0.17 0.06 0.14 -0.55 8.25 8.08 1augC1 ILE 592 HA 0.08 0.50 0.88 -0.75 4.18 4.89 1augC1 ILE 592 HB 0.05 -0.08 0.14 -0.04 1.89 1.96 1augC1 ILE 592 HG12 0.09 0.00 0.09 -0.04 1.49 1.63 1augC1 ILE 592 HG13 0.04 -0.15 -0.12 -0.04 1.21 0.94 1augC1 ILE 592 HG23 0.06 0.04 -0.05 -0.04 0.93 0.95 1augC1 ILE 592 HD13 0.04 0.02 -0.01 -0.04 0.88 0.88 1augC1 PRO 593 HA 0.02 0.16 0.20 -0.51 4.44 4.31 1augC1 PRO 593 HB2 0.02 0.01 0.08 -0.04 2.28 2.35 1augC1 PRO 593 HB3 0.02 0.12 0.04 -0.04 2.02 2.16 1augC1 PRO 593 HG2 0.03 0.03 0.02 -0.04 2.03 2.07 1augC1 PRO 593 HG3 0.04 0.11 -0.09 -0.04 2.03 2.04 1augC1 PRO 593 HD2 0.04 -0.01 0.18 -0.04 3.68 3.85 1augC1 PRO 593 HD3 0.05 0.35 -0.05 -0.04 3.65 3.97 1augC1 GLU 594 H 0.01 0.08 -0.28 -0.55 8.60 7.86 1augC1 GLU 594 HA -0.01 0.09 0.17 -0.75 4.29 3.77 1augC1 GLU 594 HB2 0.00 -0.02 -0.09 -0.04 2.09 1.94 1augC1 GLU 594 HB3 -0.01 0.05 0.06 -0.04 1.99 2.04 1augC1 GLU 594 HG2 0.00 0.05 0.01 -0.04 2.34 2.37 1augC1 GLU 594 HG3 0.00 0.03 0.03 -0.04 2.34 2.36 1augC1 GLN 595 H -0.05 0.45 -0.57 -0.55 8.47 7.76 1augC1 GLN 595 HE21 0.24 -0.04 0.12 -0.04 6.97 7.25 1augC1 GLN 595 HE22 0.09 0.01 0.15 -0.04 7.69 7.90 1augC1 GLN 595 HA -0.12 0.12 0.88 -0.75 4.36 4.48 1augC1 GLN 595 HB2 -0.19 0.13 0.10 -0.04 2.15 2.15 1augC1 GLN 595 HB3 -0.46 0.00 0.18 -0.04 2.02 1.70 1augC1 GLN 595 HG2 -0.03 0.01 0.10 -0.04 2.40 2.43 1augC1 GLN 595 HG3 0.00 -0.08 -0.02 -0.04 2.39 2.25 1augC1 THR 596 H -0.09 0.66 0.00 -0.55 8.28 8.31 1augC1 THR 596 HA -0.17 0.22 0.88 -0.75 4.39 4.56 1augC1 THR 596 HB -0.03 -0.06 0.29 -0.04 4.32 4.48 1augC1 THR 596 HG23 -0.04 0.03 -0.23 -0.04 1.22 0.94 1augC1 LEU 597 H -0.08 0.13 -0.41 -0.55 8.37 7.45 1augC1 LEU 597 HA -0.03 0.16 0.48 -0.75 4.35 4.20 1augC1 LEU 597 HB2 -0.04 0.04 0.06 -0.04 1.64 1.66 1augC1 LEU 597 HB3 -0.03 0.02 -0.06 -0.04 1.64 1.53 1augC1 LEU 597 HG -0.02 -0.00 -0.01 -0.04 1.64 1.57 1augC1 LEU 597 HD13 -0.02 0.03 -0.15 -0.04 0.93 0.75 1augC1 LEU 597 HD23 -0.02 0.04 0.03 -0.04 0.89 0.90 1augC1 GLN 598 H -0.06 0.07 -0.06 -0.55 8.47 7.88 1augC1 GLN 598 HE21 -0.03 0.00 0.01 -0.04 6.97 6.90 1augC1 GLN 598 HE22 -0.03 0.01 -0.01 -0.04 7.69 7.63 1augC1 GLN 598 HA -0.03 0.23 0.80 -0.75 4.36 4.61 1augC1 GLN 598 HB2 -0.04 0.01 0.01 -0.04 2.15 2.08 1augC1 GLN 598 HB3 -0.03 0.01 0.09 -0.04 2.02 2.06 1augC1 GLN 598 HG2 -0.03 0.01 -0.01 -0.04 2.40 2.34 1augC1 GLN 598 HG3 -0.03 0.03 -0.15 -0.04 2.39 2.20 1augC1 LYS 599 H -0.06 0.10 -0.42 -0.55 8.42 7.49 1augC1 LYS 599 HA -0.02 0.15 0.80 -0.75 4.32 4.50 1augC1 LYS 599 HB2 -0.01 0.06 -0.05 -0.04 1.87 1.83 1augC1 LYS 599 HB3 -0.03 0.01 -0.09 -0.04 1.79 1.63 1augC1 LYS 599 HG2 -0.11 -0.10 0.06 -0.04 1.46 1.27 1augC1 LYS 599 HG3 -0.13 0.01 0.13 -0.04 1.46 1.43 1augC1 LYS 599 HD2 -0.01 -0.00 -0.01 -0.04 1.69 1.63 1augC1 LYS 599 HD3 -0.05 -0.01 -0.00 -0.04 1.68 1.58 1augC1 LYS 599 HE2 -0.53 0.09 0.11 -0.04 2.99 2.62 1augC1 LYS 599 HE3 -0.10 -0.06 0.06 -0.04 2.99 2.85 1augC1 SER 600 H -0.00 0.11 0.02 -0.55 8.46 8.04 1augC1 SER 600 HA -0.00 0.18 0.58 -0.75 4.49 4.49 1augC1 SER 600 HB2 0.01 0.02 0.01 -0.04 3.95 3.95 1augC1 SER 600 HB3 0.00 0.02 0.07 -0.04 3.93 3.99 1augC1 ALA 601 H 0.03 0.34 0.33 -0.55 8.40 8.55 1augC1 ALA 601 HA 0.07 0.10 0.51 -0.75 4.34 4.27 1augC1 ALA 601 HB3 0.20 -0.01 0.01 -0.04 1.41 1.56 1augC1 PRO 602 HA 0.05 0.07 0.65 -0.51 4.44 4.70 1augC1 PRO 602 HB2 0.03 0.17 -0.18 -0.04 2.28 2.26 1augC1 PRO 602 HB3 0.03 0.02 0.09 -0.04 2.02 2.12 1augC1 PRO 602 HG2 0.02 0.10 -0.05 -0.04 2.03 2.06 1augC1 PRO 602 HG3 0.03 0.01 0.01 -0.04 2.03 2.04 1augC1 PRO 602 HD2 0.06 0.06 0.17 -0.04 3.68 3.92 1augC1 PRO 602 HD3 0.05 0.11 0.16 -0.04 3.65 3.93 1augC1 SER 603 H 0.04 0.31 0.22 -0.55 8.46 8.49 1augC1 SER 603 HA 0.10 0.14 0.36 -0.75 4.49 4.33 1augC1 SER 603 HB2 0.09 -0.09 -0.39 -0.04 3.95 3.52 1augC1 SER 603 HB3 0.12 0.11 -0.46 -0.04 3.93 3.65 1augC1 LEU 604 H 0.07 0.61 0.23 -0.55 8.37 8.74 1augC1 LEU 604 HA 0.02 0.15 0.70 -0.75 4.35 4.47 1augC1 LEU 604 HB2 0.04 -0.01 -0.05 -0.04 1.64 1.57 1augC1 LEU 604 HB3 0.04 -0.02 -0.02 -0.04 1.64 1.60 1augC1 LEU 604 HG 0.00 0.03 -0.33 -0.04 1.64 1.30 1augC1 LEU 604 HD13 -0.00 0.01 -0.14 -0.04 0.93 0.75 1augC1 LEU 604 HD23 -0.08 0.03 0.12 -0.04 0.89 0.92 1augC1 SER 605 H 0.13 0.20 0.14 -0.55 8.46 8.38 1augC1 SER 605 HA 0.06 0.07 0.62 -0.75 4.49 4.49 1augC1 SER 605 HB2 0.05 -0.07 0.09 -0.04 3.95 3.98 1augC1 SER 605 HB3 0.09 0.12 0.15 -0.04 3.93 4.25 1augC1 LEU 606 H 0.03 0.17 0.22 -0.55 8.37 8.24 1augC1 LEU 606 HA 0.02 0.10 0.29 -0.75 4.35 4.02 1augC1 LEU 606 HB2 0.01 -0.01 0.15 -0.04 1.64 1.75 1augC1 LEU 606 HB3 -0.01 0.04 0.07 -0.04 1.64 1.70 1augC1 LEU 606 HG -0.03 0.05 -0.08 -0.04 1.64 1.54 1augC1 LEU 606 HD13 -0.00 -0.02 -0.02 -0.04 0.93 0.85 1augC1 LEU 606 HD23 -0.03 0.02 -0.08 -0.04 0.89 0.77 1augC1 ASP 607 H -0.02 0.06 -0.25 -0.55 8.40 7.65 1augC1 ASP 607 HA -0.06 0.13 0.34 -0.75 4.63 4.29 1augC1 ASP 607 HB2 -0.17 -0.02 0.03 -0.04 2.71 2.51 1augC1 ASP 607 HB3 -0.15 0.09 0.00 -0.04 2.70 2.61 1augC1 HIS 608 H 0.06 0.24 -0.26 -0.55 8.41 7.91 1augC1 HIS 608 HA -0.01 0.15 0.50 -0.75 4.63 4.52 1augC1 HIS 608 HB2 0.00 -0.01 0.11 -0.04 3.26 3.33 1augC1 HIS 608 HB3 -0.00 0.06 -0.02 -0.04 3.20 3.20 1augC1 HIS 608 HD2 -0.00 0.09 -0.01 -0.04 6.97 7.00 1augC1 HIS 608 HE1 0.00 -0.00 0.03 -0.04 7.75 7.73 1augC1 ILE 609 H 0.08 0.39 -0.20 -0.55 8.25 7.97 1augC1 ILE 609 HA 0.03 0.07 0.40 -0.75 4.18 3.93 1augC1 ILE 609 HB 0.03 0.01 0.03 -0.04 1.89 1.92 1augC1 ILE 609 HG12 0.04 0.00 -0.10 -0.04 1.49 1.38 1augC1 ILE 609 HG13 0.06 0.01 -0.20 -0.04 1.21 1.04 1augC1 ILE 609 HG23 0.01 -0.00 -0.23 -0.04 0.93 0.67 1augC1 ILE 609 HD13 0.05 -0.01 -0.26 -0.04 0.88 0.62 1augC1 THR 610 H -0.01 0.58 -0.08 -0.55 8.28 8.22 1augC1 THR 610 HA -0.04 0.02 0.22 -0.75 4.39 3.84 1augC1 THR 610 HB -0.06 0.10 0.04 -0.04 4.32 4.36 1augC1 THR 610 HG23 -0.06 0.08 0.08 -0.04 1.22 1.28 1augC1 LYS 611 H -0.02 0.39 -0.30 -0.55 8.42 7.94 1augC1 LYS 611 HA -0.02 0.04 0.39 -0.75 4.32 3.97 1augC1 LYS 611 HB2 -0.04 0.09 0.14 -0.04 1.87 2.03 1augC1 LYS 611 HB3 0.02 0.10 0.11 -0.04 1.79 1.98 1augC1 LYS 611 HG2 0.01 -0.00 -0.15 -0.04 1.46 1.27 1augC1 LYS 611 HG3 -0.02 -0.04 0.04 -0.04 1.46 1.40 1augC1 LYS 611 HD2 -0.04 -0.04 -0.00 -0.04 1.69 1.57 1augC1 LYS 611 HD3 0.02 0.04 -0.01 -0.04 1.68 1.69 1augC1 LYS 611 HE2 0.01 0.01 -0.01 -0.04 2.99 2.95 1augC1 LYS 611 HE3 -0.01 -0.04 -0.00 -0.04 2.99 2.90 1augC1 ALA 612 H 0.02 0.52 -0.23 -0.55 8.40 8.16 1augC1 ALA 612 HA 0.01 0.04 0.43 -0.75 4.34 4.06 1augC1 ALA 612 HB3 0.01 0.03 0.09 -0.04 1.41 1.50 1augC1 LEU 613 H -0.02 0.51 -0.25 -0.55 8.37 8.07 1augC1 LEU 613 HA -0.04 -0.02 0.30 -0.75 4.35 3.83 1augC1 LEU 613 HB2 -0.04 0.15 0.07 -0.04 1.64 1.77 1augC1 LEU 613 HB3 -0.06 0.05 -0.11 -0.04 1.64 1.48 1augC1 LEU 613 HG -0.07 -0.01 -0.10 -0.04 1.64 1.42 1augC1 LEU 613 HD13 -0.05 -0.00 -0.15 -0.04 0.93 0.68 1augC1 LEU 613 HD23 -0.05 -0.01 -0.21 -0.04 0.89 0.58 1augC1 LYS 614 H -0.03 0.52 -0.24 -0.55 8.42 8.11 1augC1 LYS 614 HA -0.04 0.04 0.40 -0.75 4.32 3.96 1augC1 LYS 614 HB2 -0.04 0.11 0.09 -0.04 1.87 1.99 1augC1 LYS 614 HB3 -0.03 0.10 0.09 -0.04 1.79 1.92 1augC1 LYS 614 HG2 -0.03 -0.06 -0.04 -0.04 1.46 1.30 1augC1 LYS 614 HG3 -0.04 0.02 -0.03 -0.04 1.46 1.37 1augC1 LYS 614 HD2 -0.03 -0.00 -0.06 -0.04 1.69 1.55 1augC1 LYS 614 HD3 -0.03 -0.00 -0.04 -0.04 1.68 1.56 1augC1 LYS 614 HE2 -0.02 0.09 -0.22 -0.04 2.99 2.80 1augC1 LYS 614 HE3 -0.02 -0.05 -0.18 -0.04 2.99 2.70 1augC1 ILE 615 H -0.02 0.51 -0.22 -0.55 8.25 7.98 1augC1 ILE 615 HA -0.01 0.01 0.34 -0.75 4.18 3.77 1augC1 ILE 615 HB -0.00 0.12 0.11 -0.04 1.89 2.07 1augC1 ILE 615 HG12 -0.00 -0.06 -0.01 -0.04 1.49 1.37 1augC1 ILE 615 HG13 -0.01 0.25 0.09 -0.04 1.21 1.51 1augC1 ILE 615 HG23 0.00 -0.01 -0.24 -0.04 0.93 0.64 1augC1 ILE 615 HD13 0.01 -0.01 -0.06 -0.04 0.88 0.78 1augC1 ALA 616 H -0.02 0.54 -0.27 -0.55 8.40 8.10 1augC1 ALA 616 HA -0.01 -0.02 0.37 -0.75 4.34 3.93 1augC1 ALA 616 HB3 -0.03 0.03 -0.00 -0.04 1.41 1.36 1augC1 ALA 617 H -0.03 0.54 -0.17 -0.55 8.40 8.19 1augC1 ALA 617 HA -0.03 0.01 0.26 -0.75 4.34 3.83 1augC1 ALA 617 HB3 -0.04 0.03 0.02 -0.04 1.41 1.38 1augC1 VAL 618 H -0.02 0.56 -0.19 -0.55 8.24 8.04 1augC1 VAL 618 HA -0.02 0.05 0.39 -0.75 4.13 3.79 1augC1 VAL 618 HB -0.01 0.08 0.09 -0.04 2.12 2.24 1augC1 VAL 618 HG13 -0.02 -0.02 -0.14 -0.04 0.97 0.75 1augC1 VAL 618 HG23 -0.02 0.05 -0.05 -0.04 0.95 0.89 1augC1 THR 619 H 0.00 0.61 -0.15 -0.55 8.28 8.19 1augC1 THR 619 HA 0.05 -0.01 0.38 -0.75 4.39 4.05 1augC1 THR 619 HB 0.02 0.05 0.05 -0.04 4.32 4.40 1augC1 THR 619 HG23 0.09 -0.03 -0.20 -0.04 1.22 1.04 1augC1 ALA 620 H 0.00 0.55 -0.23 -0.55 8.40 8.18 1augC1 ALA 620 HA 0.03 0.10 0.48 -0.75 4.34 4.19 1augC1 ALA 620 HB3 -0.01 -0.01 0.01 -0.04 1.41 1.36 1augC1 ALA 621 H -0.02 0.42 -0.26 -0.55 8.40 7.99 1augC1 ALA 621 HA -0.02 0.05 0.44 -0.75 4.34 4.06 1augC1 ALA 621 HB3 -0.03 -0.00 0.02 -0.04 1.41 1.35 1augC1 VAL 622 H -0.07 0.51 -0.10 -0.55 8.24 8.03 1augC1 VAL 622 HA -0.14 0.03 0.47 -0.75 4.13 3.73 1augC1 VAL 622 HB -0.24 0.06 0.07 -0.04 2.12 1.98 1augC1 VAL 622 HG13 -0.53 -0.04 -0.09 -0.04 0.97 0.27 1augC1 VAL 622 HG23 -0.09 0.01 0.03 -0.04 0.95 0.86 1augC1 HIS 623 H -0.02 0.49 -0.26 -0.55 8.41 8.07 1augC1 HIS 623 HA -0.00 -0.00 1.12 -0.75 4.63 4.99 1augC1 HIS 623 HB2 -0.01 0.13 0.15 -0.04 3.26 3.50 1augC1 HIS 623 HB3 -0.00 0.14 0.07 -0.04 3.20 3.36 1augC1 HIS 623 HD2 -0.00 -0.05 0.08 -0.04 6.97 6.95 1augC1 HIS 623 HE1 -0.00 -0.04 -0.05 -0.04 7.75 7.61 1augC1 GLU 624 H 0.09 0.17 0.16 -0.55 8.60 8.48 1augC1 GLU 624 HA 0.04 0.18 0.64 -0.75 4.29 4.39 1augC1 GLU 624 HB2 0.04 -0.04 0.05 -0.04 2.09 2.10 1augC1 GLU 624 HB3 0.03 0.06 0.11 -0.04 1.99 2.15 1augC1 ASP 625 H 0.08 0.11 0.07 -0.55 8.40 8.11 1augC1 ASP 625 HA 0.01 0.19 0.70 -0.75 4.63 4.78 1augC1 ASP 625 HB2 -0.00 -0.01 0.07 -0.04 2.71 2.73 1augC1 ASP 625 HB3 0.01 0.03 -0.05 -0.04 2.70 2.65 1augC1 ASP 626 H -0.02 0.17 0.14 -0.55 8.40 8.15 1augC1 ASP 626 HA -0.05 0.12 0.71 -0.75 4.63 4.65 1augC1 ASP 626 HB2 -0.02 0.08 0.08 -0.04 2.71 2.81 1augC1 ASP 626 HB3 -0.03 0.10 -0.03 -0.04 2.70 2.69 1augC1 ILE 627 H -0.05 0.03 0.12 -0.55 8.25 7.80 1augC1 ILE 627 HA -0.05 0.18 0.61 -0.75 4.18 4.17 1augC1 ILE 627 HB -0.04 0.00 -0.04 -0.04 1.89 1.77 1augC1 ILE 627 HG12 -0.06 0.08 -0.04 -0.04 1.49 1.43 1augC1 ILE 627 HG13 -0.05 -0.15 0.01 -0.04 1.21 0.98 1augC1 ILE 627 HG23 -0.09 0.03 -0.05 -0.04 0.93 0.78 1augC1 ILE 627 HD13 -0.02 0.01 -0.20 -0.04 0.88 0.63 1augC1 GLU 628 H -0.03 0.17 0.04 -0.55 8.60 8.23 1augC1 THR 629 H -0.01 0.35 -0.16 -0.55 8.28 7.91 1augC1 THR 629 HA -0.00 0.13 0.77 -0.75 4.39 4.54 1augC1 THR 629 HB -0.01 0.01 0.07 -0.04 4.32 4.36 1augC1 THR 629 HG23 -0.00 0.01 -0.09 -0.04 1.22 1.10 1augC1 GLY 630 H 0.00 0.12 -0.03 -0.55 8.43 7.98 1augC1 GLY 630 HA2 0.02 0.15 0.40 -0.51 4.01 4.07 1augC1 GLY 630 HA3 0.02 0.07 0.09 -0.51 4.01 3.69