============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 32 rings ring int. center anis. iso. TYR 21 0.840 -60.317 -48.757 31.492 -99.200 -91.000 PHE 24 1.000 -50.345 -38.004 36.728 -99.200 -91.000 TYR 32 0.840 -47.887 -27.840 28.572 -99.200 -91.000 PHE 37 1.000 -53.144 -37.398 32.410 -99.200 -91.000 TYR 40 0.840 -59.745 -48.650 25.092 -99.200 -91.000 PHE 54 1.000 -61.986 -33.865 19.586 -99.200 -91.000 TYR 56 0.840 -56.907 -34.553 22.656 -99.200 -91.000 TYR 66 0.840 -64.718 -43.767 37.722 -99.200 -91.000 TRP 76 1.040 -76.301 -36.455 39.552 -99.200 -91.000 TRP6 76 1.020 -75.871 -38.780 39.444 -99.200 -91.000 HIS 86 0.900 -73.103 -26.662 30.439 -99.200 -91.000 TYR 99 0.840 -83.460 -45.406 35.209 -99.200 -91.000 PHE 107 1.000 -72.712 -42.072 30.297 -99.200 -91.000 PHE 111 1.000 -65.108 -45.754 25.809 -99.200 -91.000 TYR 120 0.840 -62.696 -67.079 45.887 -99.200 -91.000 TYR 138 0.840 -71.493 -62.575 48.708 -99.200 -91.000 PHE 149 1.000 -77.114 -56.064 38.507 -99.200 -91.000 PHE 150 1.000 -74.535 -56.999 42.777 -99.200 -91.000 TYR 158 0.840 -78.124 -61.255 39.633 -99.200 -91.000 TRP 162 1.040 -79.257 -53.719 48.005 -99.200 -91.000 TRP6 162 1.020 -77.493 -52.293 48.718 -99.200 -91.000 PHE 164 1.000 -73.157 -61.813 52.430 -99.200 -91.000 TYR 189 0.840 -64.129 -58.893 49.264 -99.200 -91.000 PHE 191 1.000 -63.633 -55.613 43.931 -99.200 -91.000 PHE 200 1.000 -54.210 -54.125 32.909 -99.200 -91.000 TYR 220 0.840 -66.166 -49.113 31.236 -99.200 -91.000 TYR 230 0.840 -68.816 -29.877 21.078 -99.200 -91.000 HIS 248 0.900 -59.510 -57.308 18.768 -99.200 -91.000 TRP 254 1.040 -53.550 -49.016 25.824 -99.200 -91.000 TRP6 254 1.020 -51.648 -48.066 26.870 -99.200 -91.000 TRP 255 1.040 -57.970 -55.214 29.123 -99.200 -91.000 TRP6 255 1.020 -58.397 -52.962 28.585 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1yaeE1 ASN 423 HA 0.01 -0.12 0.23 -0.75 4.76 4.12 1yaeE1 ASN 423 HB2 0.01 -0.01 0.05 -0.04 2.88 2.89 1yaeE1 ASN 423 HB3 0.01 0.06 -0.04 -0.04 2.79 2.78 1yaeE1 ASN 423 HD21 0.01 -0.00 0.01 -0.04 7.03 7.01 1yaeE1 ASN 423 HD22 0.01 0.01 0.01 -0.04 7.74 7.73 1yaeE1 ILE 424 H 0.02 -0.06 0.14 -0.55 8.25 7.80 1yaeE1 ILE 424 HA 0.03 0.25 0.95 -0.75 4.18 4.66 1yaeE1 ILE 424 HB 0.02 -0.01 -0.11 -0.04 1.89 1.75 1yaeE1 ILE 424 HG12 0.03 -0.03 0.05 -0.04 1.49 1.51 1yaeE1 ILE 424 HG13 0.04 -0.06 0.14 -0.04 1.21 1.29 1yaeE1 ILE 424 HG23 0.03 -0.02 -0.16 -0.04 0.93 0.74 1yaeE1 ILE 424 HD13 0.02 0.06 -0.01 -0.04 0.88 0.91 1yaeE1 THR 425 H 0.02 -0.07 0.13 -0.55 8.28 7.81 1yaeE1 THR 425 HA 0.02 0.26 0.61 -0.75 4.39 4.52 1yaeE1 THR 425 HB 0.01 0.01 0.08 -0.04 4.32 4.38 1yaeE1 THR 425 HG23 0.01 0.01 0.09 -0.04 1.22 1.29 1yaeE1 ASP 426 H 0.02 0.70 0.32 -0.55 8.40 8.89 1yaeE1 ASP 426 HA 0.04 0.12 0.02 -0.75 4.63 4.05 1yaeE1 ASP 426 HB2 0.02 0.08 -0.20 -0.04 2.71 2.57 1yaeE1 ASP 426 HB3 0.03 -0.06 0.19 -0.04 2.70 2.81 1yaeE1 SER 427 H 0.05 0.43 -0.40 -0.55 8.46 8.00 1yaeE1 SER 427 HA 0.04 0.07 0.42 -0.75 4.49 4.27 1yaeE1 SER 427 HB2 0.04 0.06 0.15 -0.04 3.95 4.15 1yaeE1 SER 427 HB3 0.06 0.11 0.21 -0.04 3.93 4.26 1yaeE1 LEU 428 H 0.11 0.35 -0.08 -0.55 8.37 8.21 1yaeE1 LEU 428 HA 0.11 0.13 0.80 -0.75 4.35 4.64 1yaeE1 LEU 428 HB2 0.18 0.01 0.09 -0.04 1.64 1.88 1yaeE1 LEU 428 HB3 0.17 -0.06 0.06 -0.04 1.64 1.78 1yaeE1 LEU 428 HG 0.14 0.02 0.04 -0.04 1.64 1.80 1yaeE1 LEU 428 HD13 -0.04 -0.02 -0.06 -0.04 0.93 0.77 1yaeE1 LEU 428 HD23 0.20 -0.00 -0.09 -0.04 0.89 0.96 1yaeE1 SER 429 H 0.07 0.37 -0.43 -0.55 8.46 7.92 1yaeE1 SER 429 HA 0.07 0.53 0.53 -0.75 4.49 4.86 1yaeE1 SER 429 HB2 0.04 0.06 0.11 -0.04 3.95 4.11 1yaeE1 SER 429 HB3 0.04 -0.06 0.02 -0.04 3.93 3.88 1yaeE1 ASN 430 H 0.07 0.07 -0.12 -0.55 8.53 8.00 1yaeE1 ASN 430 HA 0.05 0.06 0.44 -0.75 4.76 4.56 1yaeE1 ASN 430 HB2 0.06 -0.02 0.07 -0.04 2.88 2.96 1yaeE1 ASN 430 HB3 0.06 -0.02 -0.05 -0.04 2.79 2.73 1yaeE1 ASN 430 HD21 0.03 -0.01 0.02 -0.04 7.03 7.03 1yaeE1 ASN 430 HD22 0.04 0.01 0.04 -0.04 7.74 7.78 1yaeE1 ARG 431 H 0.10 0.27 -0.51 -0.55 8.46 7.77 1yaeE1 ARG 431 HA 0.07 0.06 0.06 -0.75 4.34 3.79 1yaeE1 ARG 431 HB2 0.09 0.12 0.03 -0.04 1.90 2.10 1yaeE1 ARG 431 HB3 -0.02 -0.03 -0.10 -0.04 1.80 1.60 1yaeE1 ARG 431 HG2 0.30 -0.03 -0.05 -0.04 1.67 1.85 1yaeE1 ARG 431 HG3 0.15 0.02 -0.04 -0.04 1.67 1.76 1yaeE1 ARG 431 HD2 0.11 -0.06 -0.15 -0.04 3.22 3.08 1yaeE1 ARG 431 HD3 0.18 -0.00 -0.04 -0.04 3.22 3.32 1yaeE1 SER 432 H 0.04 0.20 0.15 -0.55 8.46 8.30 1yaeE1 SER 432 HA 0.10 0.25 0.65 -0.75 4.49 4.74 1yaeE1 SER 432 HB2 0.04 -0.03 -0.03 -0.04 3.95 3.89 1yaeE1 SER 432 HB3 0.05 0.05 0.11 -0.04 3.93 4.11 1yaeE1 LEU 433 H 0.11 0.95 0.41 -0.55 8.37 9.29 1yaeE1 LEU 433 HA -0.08 0.18 0.78 -0.75 4.35 4.48 1yaeE1 LEU 433 HB2 -0.11 0.09 -0.02 -0.04 1.64 1.56 1yaeE1 LEU 433 HB3 -0.20 -0.07 -0.17 -0.04 1.64 1.17 1yaeE1 LEU 433 HG -0.57 -0.03 -0.09 -0.04 1.64 0.90 1yaeE1 LEU 433 HD13 -0.50 -0.00 -0.19 -0.04 0.93 0.19 1yaeE1 LEU 433 HD23 -1.03 0.00 -0.15 -0.04 0.89 -0.33 1yaeE1 ILE 434 H -0.06 0.18 0.21 -0.55 8.25 8.04 1yaeE1 ILE 434 HA 0.01 0.21 1.07 -0.75 4.18 4.71 1yaeE1 ILE 434 HB -0.02 0.00 0.22 -0.04 1.89 2.06 1yaeE1 ILE 434 HG12 0.01 0.01 0.00 -0.04 1.49 1.46 1yaeE1 ILE 434 HG13 0.00 -0.05 -0.26 -0.04 1.21 0.86 1yaeE1 ILE 434 HG23 -0.01 0.02 -0.07 -0.04 0.93 0.82 1yaeE1 ILE 434 HD13 0.01 0.02 0.00 -0.04 0.88 0.87 1yaeE1 VAL 435 H 0.02 0.70 0.21 -0.55 8.24 8.62 1yaeE1 VAL 435 HA -0.08 0.19 0.98 -0.75 4.13 4.47 1yaeE1 VAL 435 HB 0.02 -0.05 -0.02 -0.04 2.12 2.02 1yaeE1 VAL 435 HG13 -0.12 0.01 -0.24 -0.04 0.97 0.58 1yaeE1 VAL 435 HG23 -0.01 -0.00 -0.23 -0.04 0.95 0.67 1yaeE1 THR 436 H -0.09 0.51 0.32 -0.55 8.28 8.47 1yaeE1 THR 436 HA -0.09 0.46 1.01 -0.75 4.39 5.02 1yaeE1 THR 436 HB -0.07 0.04 0.01 -0.04 4.32 4.26 1yaeE1 THR 436 HG23 -0.10 0.01 -0.02 -0.04 1.22 1.08 1yaeE1 THR 437 H -0.16 0.48 0.26 -0.55 8.28 8.32 1yaeE1 THR 437 HA -0.21 0.07 0.47 -0.75 4.39 3.96 1yaeE1 THR 437 HB -0.24 0.14 -0.15 -0.04 4.32 4.03 1yaeE1 THR 437 HG23 -0.43 -0.01 -0.33 -0.04 1.22 0.41 1yaeE1 ILE 438 H -0.27 0.26 0.12 -0.55 8.25 7.81 1yaeE1 ILE 438 HA -0.19 0.13 0.80 -0.75 4.18 4.17 1yaeE1 ILE 438 HB -0.38 -0.03 -0.21 -0.04 1.89 1.23 1yaeE1 ILE 438 HG12 -0.11 0.14 -0.12 -0.04 1.49 1.36 1yaeE1 ILE 438 HG13 -0.12 -0.04 0.09 -0.04 1.21 1.10 1yaeE1 ILE 438 HG23 -0.64 -0.02 -0.17 -0.04 0.93 0.07 1yaeE1 ILE 438 HD13 -0.19 -0.00 -0.27 -0.04 0.88 0.38 1yaeE1 LEU 439 H -0.11 0.17 0.10 -0.55 8.37 7.99 1yaeE1 LEU 439 HA -0.15 0.15 0.64 -0.75 4.35 4.23 1yaeE1 LEU 439 HB2 -0.02 -0.00 0.19 -0.04 1.64 1.76 1yaeE1 LEU 439 HB3 -0.03 0.05 0.05 -0.04 1.64 1.66 1yaeE1 LEU 439 HG -0.16 -0.07 -0.06 -0.04 1.64 1.31 1yaeE1 LEU 439 HD13 0.07 0.02 0.02 -0.04 0.93 0.99 1yaeE1 LEU 439 HD23 -0.38 0.01 -0.10 -0.04 0.89 0.38 1yaeE1 GLU 440 H -0.06 0.48 0.29 -0.55 8.60 8.76 1yaeE1 GLU 440 HA 0.06 0.04 0.61 -0.75 4.29 4.24 1yaeE1 GLU 440 HB2 0.07 -0.03 -0.17 -0.04 2.09 1.92 1yaeE1 GLU 440 HB3 0.23 -0.00 -0.03 -0.04 1.99 2.14 1yaeE1 GLU 440 HG2 0.13 0.32 0.18 -0.04 2.34 2.92 1yaeE1 GLU 440 HG3 0.26 -0.08 -0.04 -0.04 2.34 2.44 1yaeE1 GLU 441 H 0.01 0.15 0.16 -0.55 8.60 8.37 1yaeE1 GLU 441 HA -0.24 0.05 0.50 -0.75 4.29 3.85 1yaeE1 GLU 441 HB2 -0.02 0.03 0.11 -0.04 2.09 2.17 1yaeE1 GLU 441 HB3 0.01 -0.04 0.16 -0.04 1.99 2.08 1yaeE1 GLU 441 HG2 0.19 0.04 -0.12 -0.04 2.34 2.40 1yaeE1 GLU 441 HG3 -0.41 0.03 0.01 -0.04 2.34 1.93 1yaeE1 PRO 442 HA -0.48 0.05 0.35 -0.51 4.44 3.85 1yaeE1 PRO 442 HB2 -0.56 -0.01 0.25 -0.04 2.28 1.91 1yaeE1 PRO 442 HB3 -1.01 0.14 0.13 -0.04 2.02 1.24 1yaeE1 PRO 442 HG2 -1.94 -0.06 -0.02 -0.04 2.03 -0.04 1yaeE1 PRO 442 HG3 -2.73 0.25 0.04 -0.04 2.03 -0.46 1yaeE1 PRO 442 HD2 -1.72 -0.04 0.10 -0.04 3.68 1.97 1yaeE1 PRO 442 HD3 -1.48 0.17 0.34 -0.04 3.65 2.63 1yaeE1 TYR 443 H -0.26 0.46 0.17 -0.55 8.29 8.11 1yaeE1 TYR 443 HA -0.15 -0.08 0.73 -0.75 4.56 4.31 1yaeE1 TYR 443 HB2 -0.11 0.13 0.19 -0.04 3.06 3.23 1yaeE1 TYR 443 HB3 -0.05 -0.10 0.03 -0.04 2.98 2.82 1yaeE1 TYR 443 HD2 0.22 0.02 -0.15 -0.04 7.15 7.21 1yaeE1 TYR 443 HE2 0.42 0.01 -0.10 -0.04 6.85 7.14 1yaeE1 VAL 444 H -0.09 0.50 0.23 -0.55 8.24 8.33 1yaeE1 VAL 444 HA -0.25 0.25 0.69 -0.75 4.13 4.06 1yaeE1 VAL 444 HB -0.23 0.11 0.19 -0.04 2.12 2.14 1yaeE1 VAL 444 HG13 -0.56 -0.02 -0.24 -0.04 0.97 0.10 1yaeE1 VAL 444 HG23 -0.26 -0.04 -0.21 -0.04 0.95 0.39 1yaeE1 LEU 445 H -0.09 0.71 0.29 -0.55 8.37 8.74 1yaeE1 LEU 445 HA -0.04 0.01 0.59 -0.75 4.35 4.16 1yaeE1 LEU 445 HB2 0.03 0.07 -0.14 -0.04 1.64 1.56 1yaeE1 LEU 445 HB3 0.05 0.04 0.05 -0.04 1.64 1.74 1yaeE1 LEU 445 HG -0.11 -0.04 -0.50 -0.04 1.64 0.95 1yaeE1 LEU 445 HD13 -0.15 0.03 -0.21 -0.04 0.93 0.56 1yaeE1 LEU 445 HD23 0.02 0.00 -0.04 -0.04 0.89 0.83 1yaeE1 PHE 446 H 0.08 0.06 0.10 -0.55 8.34 8.03 1yaeE1 PHE 446 HA -0.07 0.13 0.57 -0.75 4.62 4.51 1yaeE1 PHE 446 HB2 0.01 -0.07 0.12 -0.04 3.15 3.17 1yaeE1 PHE 446 HB3 -0.05 0.15 -0.02 -0.04 3.06 3.10 1yaeE1 PHE 446 HD2 -0.18 0.06 0.02 -0.04 7.28 7.14 1yaeE1 PHE 446 HE2 -0.15 -0.00 -0.03 -0.04 7.38 7.16 1yaeE1 PHE 446 HZ 0.02 -0.00 -0.03 -0.04 7.32 7.27 1yaeE1 LYS 447 H 0.11 0.75 0.33 -0.55 8.42 9.06 1yaeE1 LYS 447 HA 0.12 -0.02 0.34 -0.75 4.32 4.00 1yaeE1 LYS 447 HB2 0.09 0.03 -0.20 -0.04 1.87 1.75 1yaeE1 LYS 447 HB3 0.06 -0.00 -0.04 -0.04 1.79 1.76 1yaeE1 LYS 447 HG2 0.08 0.16 -0.05 -0.04 1.46 1.60 1yaeE1 LYS 447 HG3 0.12 -0.10 -0.03 -0.04 1.46 1.41 1yaeE1 LYS 447 HD2 0.06 0.04 -0.05 -0.04 1.69 1.70 1yaeE1 LYS 447 HD3 0.08 -0.06 -0.02 -0.04 1.68 1.64 1yaeE1 LYS 447 HE2 0.12 -0.11 -0.03 -0.04 2.99 2.93 1yaeE1 LYS 447 HE3 0.12 0.02 -0.22 -0.04 2.99 2.87 1yaeE1 LYS 448 H 0.09 0.07 0.14 -0.55 8.42 8.17 1yaeE1 LYS 448 HA 0.04 0.07 0.54 -0.75 4.32 4.22 1yaeE1 LYS 448 HB2 0.07 -0.02 0.15 -0.04 1.87 2.03 1yaeE1 LYS 448 HB3 0.05 -0.00 0.02 -0.04 1.79 1.82 1yaeE1 LYS 448 HG2 0.04 0.01 0.04 -0.04 1.46 1.51 1yaeE1 LYS 448 HG3 0.04 -0.01 0.01 -0.04 1.46 1.47 1yaeE1 LYS 448 HD2 0.02 -0.00 0.01 -0.04 1.69 1.68 1yaeE1 LYS 448 HD3 0.02 -0.00 -0.01 -0.04 1.68 1.65 1yaeE1 LYS 448 HE2 0.03 -0.01 -0.10 -0.04 2.99 2.87 1yaeE1 LYS 448 HE3 0.02 -0.02 -0.12 -0.04 2.99 2.83 1yaeE1 SER 449 H 0.01 0.27 0.22 -0.55 8.46 8.41 1yaeE1 SER 449 HA 0.02 0.04 0.53 -0.75 4.49 4.33 1yaeE1 SER 449 HB2 0.02 0.14 -0.37 -0.04 3.95 3.70 1yaeE1 SER 449 HB3 0.00 0.05 -0.12 -0.04 3.93 3.83 1yaeE1 ASP 450 H 0.01 0.10 0.14 -0.55 8.40 8.10 1yaeE1 ASP 450 HA -0.01 0.21 0.85 -0.75 4.63 4.94 1yaeE1 ASP 450 HB2 -0.00 0.01 0.15 -0.04 2.71 2.83 1yaeE1 ASP 450 HB3 0.00 0.01 -0.02 -0.04 2.70 2.65 1yaeE1 LYS 451 H 0.00 0.04 0.08 -0.55 8.42 7.99 1yaeE1 LYS 451 HA -0.00 0.23 0.77 -0.75 4.32 4.56 1yaeE1 LYS 451 HB2 0.01 -0.05 0.03 -0.04 1.87 1.81 1yaeE1 LYS 451 HB3 0.00 0.10 0.01 -0.04 1.79 1.86 1yaeE1 LYS 451 HG2 0.00 -0.10 -0.14 -0.04 1.46 1.18 1yaeE1 LYS 451 HG3 0.00 0.00 -0.01 -0.04 1.46 1.41 1yaeE1 LYS 451 HD2 -0.00 0.01 0.09 -0.04 1.69 1.75 1yaeE1 LYS 451 HD3 -0.00 0.23 0.07 -0.04 1.68 1.94 1yaeE1 LYS 451 HE2 0.00 -0.04 -0.03 -0.04 2.99 2.88 1yaeE1 LYS 451 HE3 -0.00 -0.02 0.00 -0.04 2.99 2.93 1yaeE1 PRO 452 HA -0.02 0.03 0.36 -0.51 4.44 4.30 1yaeE1 PRO 452 HB2 0.01 0.00 0.01 -0.04 2.28 2.26 1yaeE1 PRO 452 HB3 -0.01 0.03 0.04 -0.04 2.02 2.05 1yaeE1 PRO 452 HG2 -0.01 0.03 0.06 -0.04 2.03 2.07 1yaeE1 PRO 452 HG3 -0.01 0.05 0.03 -0.04 2.03 2.06 1yaeE1 PRO 452 HD2 -0.00 0.08 0.16 -0.04 3.68 3.88 1yaeE1 PRO 452 HD3 -0.01 0.17 0.17 -0.04 3.65 3.94 1yaeE1 LEU 453 H -0.01 0.12 0.18 -0.55 8.37 8.11 1yaeE1 LEU 453 HA 0.04 0.15 0.76 -0.75 4.35 4.54 1yaeE1 LEU 453 HB2 -0.02 -0.03 0.03 -0.04 1.64 1.58 1yaeE1 LEU 453 HB3 0.00 -0.02 -0.23 -0.04 1.64 1.36 1yaeE1 LEU 453 HG 0.00 0.10 -0.06 -0.04 1.64 1.65 1yaeE1 LEU 453 HD13 0.02 0.07 -0.08 -0.04 0.93 0.90 1yaeE1 LEU 453 HD23 0.02 -0.00 -0.12 -0.04 0.89 0.76 1yaeE1 TYR 454 H 0.12 0.19 0.10 -0.55 8.29 8.15 1yaeE1 TYR 454 HA -0.03 0.23 1.02 -0.75 4.56 5.03 1yaeE1 TYR 454 HB2 -0.02 0.07 -0.12 -0.04 3.06 2.95 1yaeE1 TYR 454 HB3 -0.02 0.00 0.04 -0.04 2.98 2.96 1yaeE1 TYR 454 HD2 -0.02 0.00 -0.11 -0.04 7.15 6.98 1yaeE1 TYR 454 HE2 -0.02 0.01 -0.01 -0.04 6.85 6.80 1yaeE1 GLY 455 H -0.84 0.17 0.14 -0.55 8.43 7.36 1yaeE1 GLY 455 HA2 -0.48 0.10 0.37 -0.51 4.01 3.49 1yaeE1 GLY 455 HA3 -0.41 0.03 0.45 -0.51 4.01 3.57 1yaeE1 ASN 456 H -0.11 0.20 0.26 -0.55 8.53 8.33 1yaeE1 ASN 456 HA 0.07 0.05 0.45 -0.75 4.76 4.58 1yaeE1 ASN 456 HB2 -0.11 0.05 0.16 -0.04 2.88 2.94 1yaeE1 ASN 456 HB3 0.00 0.03 0.10 -0.04 2.79 2.88 1yaeE1 ASN 456 HD21 -0.77 0.67 0.22 -0.04 7.03 7.11 1yaeE1 ASN 456 HD22 -0.71 -0.02 0.10 -0.04 7.74 7.08 1yaeE1 ASP 457 H -0.01 0.20 -0.11 -0.55 8.40 7.94 1yaeE1 ASP 457 HA 0.05 0.08 0.37 -0.75 4.63 4.38 1yaeE1 ASP 457 HB2 0.04 -0.04 0.14 -0.04 2.71 2.80 1yaeE1 ASP 457 HB3 0.04 0.05 0.04 -0.04 2.70 2.79 1yaeE1 ARG 458 H -0.05 0.33 -0.80 -0.55 8.46 7.38 1yaeE1 ARG 458 HA -0.04 0.07 0.28 -0.75 4.34 3.89 1yaeE1 ARG 458 HB2 -0.14 -0.02 -0.04 -0.04 1.90 1.66 1yaeE1 ARG 458 HB3 -0.15 -0.02 -0.29 -0.04 1.80 1.30 1yaeE1 ARG 458 HG2 -0.50 0.13 -0.09 -0.04 1.67 1.17 1yaeE1 ARG 458 HG3 -0.93 -0.09 -0.42 -0.04 1.67 0.18 1yaeE1 ARG 458 HD2 -0.49 -0.09 -0.09 -0.04 3.22 2.51 1yaeE1 ARG 458 HD3 -0.18 0.01 -0.05 -0.04 3.22 2.96 1yaeE1 PHE 459 H 0.09 0.39 -0.21 -0.55 8.34 8.05 1yaeE1 PHE 459 HA -0.02 0.17 0.83 -0.75 4.62 4.86 1yaeE1 PHE 459 HB2 -0.04 0.08 0.03 -0.04 3.15 3.19 1yaeE1 PHE 459 HB3 -0.09 -0.06 -0.07 -0.04 3.06 2.80 1yaeE1 PHE 459 HD2 -0.18 0.04 -0.25 -0.04 7.28 6.86 1yaeE1 PHE 459 HE2 -0.53 -0.01 -0.22 -0.04 7.38 6.58 1yaeE1 PHE 459 HZ -0.24 -0.04 -0.15 -0.04 7.32 6.84 1yaeE1 GLU 460 H 0.13 0.59 0.33 -0.55 8.60 9.11 1yaeE1 GLU 460 HA 0.07 0.10 0.49 -0.75 4.29 4.20 1yaeE1 GLU 460 HB2 0.32 -0.05 0.10 -0.04 2.09 2.42 1yaeE1 GLU 460 HB3 0.17 0.13 -0.12 -0.04 1.99 2.13 1yaeE1 GLU 460 HG2 0.11 0.11 -0.17 -0.04 2.34 2.34 1yaeE1 GLU 460 HG3 0.07 -0.05 -0.32 -0.04 2.34 2.00 1yaeE1 GLY 461 H -0.31 0.21 0.14 -0.55 8.43 7.92 1yaeE1 GLY 461 HA2 -2.33 0.14 0.27 -0.51 4.01 1.59 1yaeE1 GLY 461 HA3 -0.73 0.19 0.52 -0.51 4.01 3.48 1yaeE1 TYR 462 H -1.00 0.64 0.41 -0.55 8.29 7.79 1yaeE1 TYR 462 HA -0.27 0.07 0.44 -0.75 4.56 4.04 1yaeE1 TYR 462 HB2 -0.01 0.12 0.12 -0.04 3.06 3.26 1yaeE1 TYR 462 HB3 -0.04 -0.09 0.17 -0.04 2.98 2.98 1yaeE1 TYR 462 HD2 0.51 -0.03 -0.06 -0.04 7.15 7.53 1yaeE1 TYR 462 HE2 0.36 -0.02 -0.09 -0.04 6.85 7.06 1yaeE1 CYS 463 H -0.12 0.33 0.06 -0.55 8.50 8.22 1yaeE1 CYS 463 HA -0.42 0.01 0.30 -0.75 4.58 3.72 1yaeE1 CYS 463 HB2 -0.17 0.16 -0.13 -0.04 2.97 2.78 1yaeE1 CYS 463 HB3 -0.23 0.04 -0.19 -0.04 2.97 2.56 1yaeE1 ILE 464 H -0.23 0.27 -0.44 -0.55 8.25 7.30 1yaeE1 ILE 464 HA -0.09 0.03 0.45 -0.75 4.18 3.82 1yaeE1 ILE 464 HB -0.13 0.04 -0.11 -0.04 1.89 1.64 1yaeE1 ILE 464 HG12 0.06 0.04 -0.40 -0.04 1.49 1.15 1yaeE1 ILE 464 HG13 0.02 0.01 -0.09 -0.04 1.21 1.12 1yaeE1 ILE 464 HG23 0.08 0.04 -0.19 -0.04 0.93 0.82 1yaeE1 ILE 464 HD13 -0.26 -0.01 -0.18 -0.04 0.88 0.39 1yaeE1 ASP 465 H -0.01 0.56 -0.03 -0.55 8.40 8.37 1yaeE1 ASP 465 HA 0.09 0.05 0.48 -0.75 4.63 4.50 1yaeE1 ASP 465 HB2 0.28 0.12 0.18 -0.04 2.71 3.25 1yaeE1 ASP 465 HB3 0.20 -0.03 0.03 -0.04 2.70 2.86 1yaeE1 LEU 466 H -0.18 0.62 -0.08 -0.55 8.37 8.19 1yaeE1 LEU 466 HA -0.13 0.01 0.35 -0.75 4.35 3.83 1yaeE1 LEU 466 HB2 -0.54 0.02 0.03 -0.04 1.64 1.11 1yaeE1 LEU 466 HB3 -0.42 0.11 0.11 -0.04 1.64 1.40 1yaeE1 LEU 466 HG -0.33 0.00 -0.35 -0.04 1.64 0.92 1yaeE1 LEU 466 HD13 -0.20 -0.00 0.00 -0.04 0.93 0.68 1yaeE1 LEU 466 HD23 -1.00 -0.02 -0.09 -0.04 0.89 -0.26 1yaeE1 LEU 467 H -0.20 0.50 -0.33 -0.55 8.37 7.80 1yaeE1 LEU 467 HA -0.24 -0.04 0.31 -0.75 4.35 3.63 1yaeE1 LEU 467 HB2 -0.18 0.15 0.18 -0.04 1.64 1.75 1yaeE1 LEU 467 HB3 -0.49 0.01 -0.11 -0.04 1.64 1.01 1yaeE1 LEU 467 HG -0.24 -0.03 -0.04 -0.04 1.64 1.29 1yaeE1 LEU 467 HD13 -0.08 -0.01 -0.12 -0.04 0.93 0.67 1yaeE1 LEU 467 HD23 -0.41 -0.02 -0.12 -0.04 0.89 0.31 1yaeE1 ARG 468 H -0.08 0.57 -0.09 -0.55 8.46 8.31 1yaeE1 ARG 468 HA -0.02 0.01 0.38 -0.75 4.34 3.96 1yaeE1 ARG 468 HB2 0.09 0.04 0.13 -0.04 1.90 2.12 1yaeE1 ARG 468 HB3 0.03 0.08 0.15 -0.04 1.80 2.02 1yaeE1 ARG 468 HG2 0.03 -0.00 -0.08 -0.04 1.67 1.58 1yaeE1 ARG 468 HG3 0.05 -0.03 0.06 -0.04 1.67 1.71 1yaeE1 ARG 468 HD2 0.06 -0.00 -0.01 -0.04 3.22 3.23 1yaeE1 ARG 468 HD3 0.08 -0.01 0.01 -0.04 3.22 3.25 1yaeE1 GLU 469 H -0.06 0.65 -0.24 -0.55 8.60 8.41 1yaeE1 GLU 469 HA -0.03 0.00 0.45 -0.75 4.29 3.96 1yaeE1 GLU 469 HB2 -0.04 0.13 0.19 -0.04 2.09 2.33 1yaeE1 GLU 469 HB3 -0.01 -0.06 -0.00 -0.04 1.99 1.87 1yaeE1 GLU 469 HG2 0.02 0.14 0.03 -0.04 2.34 2.50 1yaeE1 GLU 469 HG3 0.04 -0.08 -0.06 -0.04 2.34 2.20 1yaeE1 LEU 470 H -0.10 0.78 0.07 -0.55 8.37 8.57 1yaeE1 LEU 470 HA -0.01 -0.02 0.41 -0.75 4.35 3.97 1yaeE1 LEU 470 HB2 -0.01 0.08 0.08 -0.04 1.64 1.75 1yaeE1 LEU 470 HB3 0.12 -0.07 -0.01 -0.04 1.64 1.64 1yaeE1 LEU 470 HG -0.12 0.24 -0.03 -0.04 1.64 1.70 1yaeE1 LEU 470 HD13 -0.10 -0.04 -0.08 -0.04 0.93 0.67 1yaeE1 LEU 470 HD23 -0.02 -0.02 -0.10 -0.04 0.89 0.71 1yaeE1 SER 471 H -0.31 0.68 -0.31 -0.55 8.46 7.98 1yaeE1 SER 471 HA -1.43 -0.10 0.41 -0.75 4.49 2.61 1yaeE1 SER 471 HB2 -0.57 0.14 0.09 -0.04 3.95 3.58 1yaeE1 SER 471 HB3 -0.22 0.07 0.08 -0.04 3.93 3.81 1yaeE1 THR 472 H -0.14 0.59 0.02 -0.55 8.28 8.20 1yaeE1 THR 472 HA -0.07 0.01 0.43 -0.75 4.39 4.00 1yaeE1 THR 472 HB -0.04 0.09 0.21 -0.04 4.32 4.54 1yaeE1 THR 472 HG23 -0.02 -0.02 -0.02 -0.04 1.22 1.12 1yaeE1 ILE 473 H -0.05 0.47 -0.14 -0.55 8.25 7.97 1yaeE1 ILE 473 HA -0.01 0.01 0.41 -0.75 4.18 3.84 1yaeE1 ILE 473 HB -0.00 0.09 0.16 -0.04 1.89 2.10 1yaeE1 ILE 473 HG12 0.01 -0.03 -0.01 -0.04 1.49 1.42 1yaeE1 ILE 473 HG13 0.00 -0.02 0.01 -0.04 1.21 1.16 1yaeE1 ILE 473 HG23 0.03 -0.02 -0.10 -0.04 0.93 0.80 1yaeE1 ILE 473 HD13 -0.00 -0.01 -0.02 -0.04 0.88 0.81 1yaeE1 LEU 474 H 0.01 0.71 0.07 -0.55 8.37 8.61 1yaeE1 LEU 474 HA 0.08 0.08 0.51 -0.75 4.35 4.27 1yaeE1 LEU 474 HB2 0.39 0.17 0.08 -0.04 1.64 2.23 1yaeE1 LEU 474 HB3 0.31 -0.10 0.03 -0.04 1.64 1.85 1yaeE1 LEU 474 HG 0.11 -0.01 -0.01 -0.04 1.64 1.69 1yaeE1 LEU 474 HD13 0.10 -0.03 -0.19 -0.04 0.93 0.77 1yaeE1 LEU 474 HD23 0.08 0.02 0.01 -0.04 0.89 0.97 1yaeE1 GLY 475 H -0.11 0.62 -0.26 -0.55 8.43 8.13 1yaeE1 GLY 475 HA2 -0.08 0.12 0.28 -0.51 4.01 3.82 1yaeE1 GLY 475 HA3 0.00 -0.08 0.25 -0.51 4.01 3.68 1yaeE1 PHE 476 H -0.39 -0.03 -0.13 -0.55 8.34 7.25 1yaeE1 PHE 476 HA 0.01 0.38 0.88 -0.75 4.62 5.13 1yaeE1 PHE 476 HB2 -0.04 -0.02 -0.06 -0.04 3.15 2.98 1yaeE1 PHE 476 HB3 -0.04 0.08 -0.04 -0.04 3.06 3.01 1yaeE1 PHE 476 HD2 -0.01 0.04 -0.40 -0.04 7.28 6.87 1yaeE1 PHE 476 HE2 -0.22 -0.02 -0.27 -0.04 7.38 6.83 1yaeE1 PHE 476 HZ -0.27 -0.05 -0.22 -0.04 7.32 6.75 1yaeE1 THR 477 H 0.18 0.56 0.25 -0.55 8.28 8.73 1yaeE1 THR 477 HA 0.10 0.14 0.87 -0.75 4.39 4.75 1yaeE1 THR 477 HB 0.04 -0.07 -0.02 -0.04 4.32 4.23 1yaeE1 THR 477 HG23 -0.00 0.00 0.03 -0.04 1.22 1.21 1yaeE1 TYR 478 H -0.08 0.23 0.16 -0.55 8.29 8.05 1yaeE1 TYR 478 HA 0.07 0.34 1.04 -0.75 4.56 5.26 1yaeE1 TYR 478 HB2 0.09 -0.04 -0.17 -0.04 3.06 2.91 1yaeE1 TYR 478 HB3 0.38 0.03 -0.38 -0.04 2.98 2.97 1yaeE1 TYR 478 HD2 -0.04 0.02 -0.21 -0.04 7.15 6.89 1yaeE1 TYR 478 HE2 -0.07 0.03 -0.06 -0.04 6.85 6.71 1yaeE1 GLU 479 H 0.09 0.65 0.36 -0.55 8.60 9.16 1yaeE1 GLU 479 HA -0.07 0.08 0.94 -0.75 4.29 4.48 1yaeE1 GLU 479 HB2 -0.02 0.02 0.00 -0.04 2.09 2.05 1yaeE1 GLU 479 HB3 0.01 0.05 0.16 -0.04 1.99 2.18 1yaeE1 GLU 479 HG2 0.00 -0.00 -0.38 -0.04 2.34 1.91 1yaeE1 GLU 479 HG3 -0.03 -0.01 -0.04 -0.04 2.34 2.22 1yaeE1 ILE 480 H 0.02 0.10 0.07 -0.55 8.25 7.90 1yaeE1 ILE 480 HA 0.02 0.22 0.71 -0.75 4.18 4.38 1yaeE1 ILE 480 HB 0.17 -0.02 0.02 -0.04 1.89 2.02 1yaeE1 ILE 480 HG12 0.06 0.01 -0.11 -0.04 1.49 1.42 1yaeE1 ILE 480 HG13 0.20 -0.04 -0.09 -0.04 1.21 1.25 1yaeE1 ILE 480 HG23 -0.28 -0.01 -0.25 -0.04 0.93 0.35 1yaeE1 ILE 480 HD13 0.10 0.01 -0.05 -0.04 0.88 0.89 1yaeE1 ARG 481 H -0.04 0.74 0.33 -0.55 8.46 8.94 1yaeE1 ARG 481 HA 0.07 0.06 0.57 -0.75 4.34 4.29 1yaeE1 ARG 481 HB2 0.02 0.01 0.05 -0.04 1.90 1.95 1yaeE1 ARG 481 HB3 0.01 0.04 -0.22 -0.04 1.80 1.59 1yaeE1 ARG 481 HG2 -0.02 0.02 -0.14 -0.04 1.67 1.49 1yaeE1 ARG 481 HG3 -0.02 -0.06 -0.22 -0.04 1.67 1.33 1yaeE1 ARG 481 HD2 -0.01 -0.03 -0.12 -0.04 3.22 3.01 1yaeE1 ARG 481 HD3 0.00 0.00 -0.07 -0.04 3.22 3.11 1yaeE1 LEU 482 H 0.08 0.14 0.03 -0.55 8.37 8.07 1yaeE1 LEU 482 HA -0.12 0.12 0.51 -0.75 4.35 4.12 1yaeE1 LEU 482 HB2 0.09 0.00 0.08 -0.04 1.64 1.77 1yaeE1 LEU 482 HB3 0.02 0.13 -0.10 -0.04 1.64 1.64 1yaeE1 LEU 482 HG -0.05 -0.06 -0.02 -0.04 1.64 1.47 1yaeE1 LEU 482 HD13 -0.27 0.00 -0.29 -0.04 0.93 0.33 1yaeE1 LEU 482 HD23 0.13 0.01 -0.06 -0.04 0.89 0.94 1yaeE1 VAL 483 H -0.10 0.59 0.34 -0.55 8.24 8.52 1yaeE1 VAL 483 HA -0.05 0.04 0.41 -0.75 4.13 3.78 1yaeE1 VAL 483 HB -0.06 -0.15 0.07 -0.04 2.12 1.94 1yaeE1 VAL 483 HG13 -0.04 -0.00 -0.11 -0.04 0.97 0.78 1yaeE1 VAL 483 HG23 -0.16 0.09 -0.06 -0.04 0.95 0.79 1yaeE1 GLU 484 H -0.01 0.15 0.18 -0.55 8.60 8.38 1yaeE1 GLU 484 HA 0.01 0.13 0.40 -0.75 4.29 4.08 1yaeE1 GLU 484 HB2 0.00 -0.11 0.17 -0.04 2.09 2.12 1yaeE1 GLU 484 HB3 0.01 0.06 -0.04 -0.04 1.99 1.98 1yaeE1 GLU 484 HG2 0.01 0.05 0.08 -0.04 2.34 2.44 1yaeE1 GLU 484 HG3 0.01 0.02 0.04 -0.04 2.34 2.37 1yaeE1 ASP 485 H 0.01 0.05 -0.11 -0.55 8.40 7.80 1yaeE1 ASP 485 HA 0.02 0.22 0.52 -0.75 4.63 4.64 1yaeE1 ASP 485 HB2 0.03 0.05 0.06 -0.04 2.71 2.80 1yaeE1 ASP 485 HB3 0.02 0.04 0.04 -0.04 2.70 2.76 1yaeE1 GLY 486 H -0.01 0.04 -0.57 -0.55 8.43 7.35 1yaeE1 GLY 486 HA2 -0.02 0.03 0.23 -0.51 4.01 3.74 1yaeE1 GLY 486 HA3 0.02 0.13 0.24 -0.51 4.01 3.89 1yaeE1 LYS 487 H 0.01 0.05 -0.21 -0.55 8.42 7.71 1yaeE1 LYS 487 HA 0.11 0.25 0.81 -0.75 4.32 4.73 1yaeE1 LYS 487 HB2 0.07 -0.01 -0.18 -0.04 1.87 1.71 1yaeE1 LYS 487 HB3 0.12 -0.19 0.01 -0.04 1.79 1.69 1yaeE1 LYS 487 HG2 0.09 0.03 -0.01 -0.04 1.46 1.53 1yaeE1 LYS 487 HG3 0.06 0.21 -0.44 -0.04 1.46 1.25 1yaeE1 LYS 487 HD2 0.05 0.10 -0.12 -0.04 1.69 1.68 1yaeE1 LYS 487 HD3 0.07 -0.15 -0.08 -0.04 1.68 1.48 1yaeE1 LYS 487 HE2 0.05 -0.02 -0.04 -0.04 2.99 2.94 1yaeE1 LYS 487 HE3 0.07 -0.01 -0.02 -0.04 2.99 2.98 1yaeE1 TYR 488 H 0.35 0.23 0.12 -0.55 8.29 8.43 1yaeE1 TYR 488 HA 0.00 0.11 0.45 -0.75 4.56 4.37 1yaeE1 TYR 488 HB2 0.05 -0.00 0.13 -0.04 3.06 3.20 1yaeE1 TYR 488 HB3 0.04 0.07 -0.04 -0.04 2.98 3.01 1yaeE1 TYR 488 HD2 -0.01 -0.02 -0.02 -0.04 7.15 7.07 1yaeE1 TYR 488 HE2 -0.10 0.07 -0.24 -0.04 6.85 6.55 1yaeE1 GLY 489 H 0.23 0.14 -0.05 -0.55 8.43 8.20 1yaeE1 GLY 489 HA2 0.24 -0.57 0.44 -0.51 4.01 3.62 1yaeE1 GLY 489 HA3 0.21 0.20 0.77 -0.51 4.01 4.68 1yaeE1 ALA 490 H 0.21 0.09 0.21 -0.55 8.40 8.37 1yaeE1 ALA 490 HA 0.28 0.22 0.78 -0.75 4.34 4.87 1yaeE1 ALA 490 HB3 0.05 0.06 0.07 -0.04 1.41 1.55 1yaeE1 GLN 491 H -0.49 0.18 0.06 -0.55 8.47 7.67 1yaeE1 GLN 491 HA -1.21 0.18 0.52 -0.75 4.36 3.10 1yaeE1 GLN 491 HB2 -2.16 -0.05 -0.08 -0.04 2.15 -0.17 1yaeE1 GLN 491 HB3 -0.64 -0.00 -0.02 -0.04 2.02 1.31 1yaeE1 GLN 491 HG2 -0.60 0.04 -0.28 -0.04 2.40 1.52 1yaeE1 GLN 491 HG3 -1.47 0.02 -0.28 -0.04 2.39 0.62 1yaeE1 GLN 491 HE21 -0.07 0.01 -0.05 -0.04 6.97 6.82 1yaeE1 GLN 491 HE22 -0.19 0.10 -0.05 -0.04 7.69 7.52 1yaeE1 ASP 492 H -0.33 0.78 0.17 -0.55 8.40 8.47 1yaeE1 ASP 492 HA -0.12 0.03 0.45 -0.75 4.63 4.24 1yaeE1 ASP 492 HB2 -0.08 0.12 0.08 -0.04 2.71 2.78 1yaeE1 ASP 492 HB3 -0.12 -0.22 0.13 -0.04 2.70 2.45 1yaeE1 ASP 493 H -0.07 0.13 0.18 -0.55 8.40 8.08 1yaeE1 ASP 493 HA -0.08 0.14 0.38 -0.75 4.63 4.32 1yaeE1 ASP 493 HB2 -0.02 -0.06 0.18 -0.04 2.71 2.77 1yaeE1 ASP 493 HB3 -0.01 0.07 -0.01 -0.04 2.70 2.70 1yaeE1 VAL 494 H -0.03 0.02 -0.04 -0.55 8.24 7.63 1yaeE1 VAL 494 HA -0.02 0.13 0.38 -0.75 4.13 3.87 1yaeE1 VAL 494 HB -0.02 -0.08 0.10 -0.04 2.12 2.07 1yaeE1 VAL 494 HG13 -0.01 0.03 -0.10 -0.04 0.97 0.84 1yaeE1 VAL 494 HG23 -0.01 0.00 0.04 -0.04 0.95 0.94 1yaeE1 ASN 495 H -0.05 -0.04 -0.18 -0.55 8.53 7.72 1yaeE1 ASN 495 HA -0.03 0.32 0.81 -0.75 4.76 5.11 1yaeE1 ASN 495 HB2 -0.02 0.07 0.04 -0.04 2.88 2.93 1yaeE1 ASN 495 HB3 -0.02 -0.07 -0.04 -0.04 2.79 2.61 1yaeE1 ASN 495 HD21 -0.03 0.01 -0.09 -0.04 7.03 6.88 1yaeE1 ASN 495 HD22 -0.04 -0.09 -0.06 -0.04 7.74 7.51 1yaeE1 GLY 496 H -0.10 0.32 -0.37 -0.55 8.43 7.73 1yaeE1 GLY 496 HA2 -0.22 0.14 0.23 -0.51 4.01 3.65 1yaeE1 GLY 496 HA3 -0.11 0.03 0.26 -0.51 4.01 3.68 1yaeE1 GLN 497 H -0.16 -0.04 -0.11 -0.55 8.47 7.62 1yaeE1 GLN 497 HA -0.07 0.27 1.01 -0.75 4.36 4.83 1yaeE1 GLN 497 HB2 -0.04 -0.12 -0.02 -0.04 2.15 1.93 1yaeE1 GLN 497 HB3 0.01 0.07 -0.00 -0.04 2.02 2.06 1yaeE1 GLN 497 HG2 0.01 0.06 0.03 -0.04 2.40 2.46 1yaeE1 GLN 497 HG3 -0.02 0.21 -0.18 -0.04 2.39 2.36 1yaeE1 GLN 497 HE21 0.01 -0.02 -0.01 -0.04 6.97 6.90 1yaeE1 GLN 497 HE22 0.00 0.07 -0.02 -0.04 7.69 7.71 1yaeE1 TRP 498 H 0.20 0.21 0.13 -0.55 7.97 7.97 1yaeE1 TRP 498 HA 0.00 0.25 0.69 -0.75 4.62 4.81 1yaeE1 TRP 498 HB2 -0.01 0.09 -0.01 -0.04 3.23 3.26 1yaeE1 TRP 498 HB3 -0.01 -0.18 -0.17 -0.04 3.23 2.83 1yaeE1 TRP 498 HD1 -0.02 0.08 -0.04 -0.04 7.22 7.21 1yaeE1 TRP 498 HE1 -0.03 0.09 -0.11 -0.04 10.20 10.12 1yaeE1 TRP 498 HE3 0.01 -0.19 -0.51 -0.04 7.59 6.86 1yaeE1 TRP 498 HZ2 -0.05 0.12 -0.18 -0.04 7.44 7.29 1yaeE1 TRP 498 HZ3 0.02 0.13 -0.30 -0.04 7.13 6.93 1yaeE1 TRP 498 HH2 -0.01 -0.11 -0.26 -0.04 7.19 6.77 1yaeE1 ASN 499 H 0.33 -0.01 0.17 -0.55 8.53 8.48 1yaeE1 ASN 499 HA 0.10 0.37 1.04 -0.75 4.76 5.52 1yaeE1 ASN 499 HB2 0.06 0.06 -0.05 -0.04 2.88 2.91 1yaeE1 ASN 499 HB3 0.05 0.11 -0.13 -0.04 2.79 2.79 1yaeE1 ASN 499 HD21 0.08 -0.06 -0.01 -0.04 7.03 7.01 1yaeE1 ASN 499 HD22 0.05 0.13 -0.05 -0.04 7.74 7.82 1yaeE1 GLY 500 H 0.17 -0.15 0.01 -0.55 8.43 7.92 1yaeE1 GLY 500 HA2 0.05 0.11 0.07 -0.51 4.01 3.73 1yaeE1 GLY 500 HA3 0.07 -0.03 -0.41 -0.51 4.01 3.13 1yaeE1 MET 501 H -0.03 0.41 0.17 -0.55 8.47 8.47 1yaeE1 MET 501 HA -0.06 0.03 0.47 -0.75 4.52 4.21 1yaeE1 MET 501 HB2 -0.08 0.17 0.21 -0.04 2.15 2.40 1yaeE1 MET 501 HB3 -0.09 0.03 -0.14 -0.04 2.03 1.78 1yaeE1 MET 501 HG2 -0.13 0.06 -0.16 -0.04 2.63 2.35 1yaeE1 MET 501 HG3 -0.13 -0.04 -0.04 -0.04 2.56 2.31 1yaeE1 MET 501 HE3 -0.20 -0.02 -0.39 -0.04 2.10 1.45 1yaeE1 VAL 502 H 0.00 0.27 -0.12 -0.55 8.24 7.85 1yaeE1 VAL 502 HA -0.20 0.12 0.28 -0.75 4.13 3.58 1yaeE1 VAL 502 HB 0.09 -0.29 0.01 -0.04 2.12 1.89 1yaeE1 VAL 502 HG13 -0.66 0.04 -0.25 -0.04 0.97 0.06 1yaeE1 VAL 502 HG23 -0.12 0.08 0.02 -0.04 0.95 0.89 1yaeE1 ARG 503 H 0.06 0.04 -0.68 -0.55 8.46 7.32 1yaeE1 ARG 503 HA 0.05 0.06 0.23 -0.75 4.34 3.93 1yaeE1 ARG 503 HB2 0.15 -0.08 -0.64 -0.04 1.90 1.30 1yaeE1 ARG 503 HB3 0.07 0.33 -0.16 -0.04 1.80 1.99 1yaeE1 ARG 503 HG2 0.07 0.07 0.01 -0.04 1.67 1.78 1yaeE1 ARG 503 HG3 0.05 -0.04 -0.27 -0.04 1.67 1.37 1yaeE1 ARG 503 HD2 0.06 -0.12 0.03 -0.04 3.22 3.15 1yaeE1 ARG 503 HD3 0.12 -0.04 0.01 -0.04 3.22 3.26 1yaeE1 GLU 504 H -0.01 0.37 -0.20 -0.55 8.60 8.21 1yaeE1 GLU 504 HA -0.00 0.02 0.26 -0.75 4.29 3.81 1yaeE1 GLU 504 HB2 -0.05 0.06 0.08 -0.04 2.09 2.14 1yaeE1 GLU 504 HB3 -0.03 -0.01 -0.05 -0.04 1.99 1.86 1yaeE1 GLU 504 HG2 -0.00 0.03 0.02 -0.04 2.34 2.34 1yaeE1 GLU 504 HG3 -0.01 0.12 0.02 -0.04 2.34 2.42 1yaeE1 LEU 505 H -0.08 0.35 -0.62 -0.55 8.37 7.47 1yaeE1 LEU 505 HA -0.11 0.14 0.37 -0.75 4.35 3.99 1yaeE1 LEU 505 HB2 -0.18 0.20 0.05 -0.04 1.64 1.67 1yaeE1 LEU 505 HB3 -0.20 -0.04 -0.21 -0.04 1.64 1.15 1yaeE1 LEU 505 HG -0.14 0.05 -0.23 -0.04 1.64 1.28 1yaeE1 LEU 505 HD13 -0.25 -0.05 -0.34 -0.04 0.93 0.25 1yaeE1 LEU 505 HD23 -0.14 0.00 -0.47 -0.04 0.89 0.24 1yaeE1 ILE 506 H -0.08 0.33 0.01 -0.55 8.25 7.97 1yaeE1 ILE 506 HA -0.04 0.04 0.46 -0.75 4.18 3.88 1yaeE1 ILE 506 HB 0.03 0.00 0.14 -0.04 1.89 2.02 1yaeE1 ILE 506 HG12 -0.14 0.05 0.10 -0.04 1.49 1.47 1yaeE1 ILE 506 HG13 -0.09 0.19 0.16 -0.04 1.21 1.43 1yaeE1 ILE 506 HG23 0.04 0.00 0.04 -0.04 0.93 0.97 1yaeE1 ILE 506 HD13 -0.06 -0.04 -0.02 -0.04 0.88 0.72 1yaeE1 ASP 507 H 0.04 0.39 -0.16 -0.55 8.40 8.12 1yaeE1 ASP 507 HA 0.09 0.06 0.43 -0.75 4.63 4.45 1yaeE1 ASP 507 HB2 0.04 -0.05 0.03 -0.04 2.71 2.69 1yaeE1 ASP 507 HB3 0.04 -0.00 0.11 -0.04 2.70 2.80 1yaeE1 HIS 508 H 0.09 0.51 -0.78 -0.55 8.41 7.69 1yaeE1 HIS 508 HA -0.03 0.17 0.37 -0.75 4.63 4.39 1yaeE1 HIS 508 HB2 -0.01 0.16 0.20 -0.04 3.26 3.57 1yaeE1 HIS 508 HB3 -0.01 -0.10 0.21 -0.04 3.20 3.25 1yaeE1 HIS 508 HD2 -0.01 -0.08 0.05 -0.04 6.97 6.88 1yaeE1 HIS 508 HE1 -0.03 -0.05 0.10 -0.04 7.75 7.73 1yaeE1 LYS 509 H 0.05 0.08 -0.44 -0.55 8.42 7.55 1yaeE1 LYS 509 HA 0.03 0.05 0.43 -0.75 4.32 4.07 1yaeE1 LYS 509 HB2 0.01 0.10 0.14 -0.04 1.87 2.07 1yaeE1 LYS 509 HB3 0.00 -0.09 -0.06 -0.04 1.79 1.60 1yaeE1 LYS 509 HG2 0.02 0.04 0.02 -0.04 1.46 1.50 1yaeE1 LYS 509 HG3 0.02 0.02 0.00 -0.04 1.46 1.46 1yaeE1 LYS 509 HD2 0.01 -0.08 -0.00 -0.04 1.69 1.58 1yaeE1 LYS 509 HD3 0.01 -0.02 0.00 -0.04 1.68 1.63 1yaeE1 LYS 509 HE2 0.01 -0.05 -0.00 -0.04 2.99 2.91 1yaeE1 LYS 509 HE3 0.01 0.02 0.00 -0.04 2.99 2.98 1yaeE1 ALA 510 H -0.03 0.32 -0.22 -0.55 8.40 7.93 1yaeE1 ALA 510 HA -0.03 0.15 0.61 -0.75 4.34 4.32 1yaeE1 ALA 510 HB3 -0.06 -0.01 -0.11 -0.04 1.41 1.19 1yaeE1 ASP 511 H -0.08 0.55 0.34 -0.55 8.40 8.67 1yaeE1 ASP 511 HA -0.06 0.19 0.75 -0.75 4.63 4.76 1yaeE1 ASP 511 HB2 -0.18 -0.05 0.14 -0.04 2.71 2.58 1yaeE1 ASP 511 HB3 -0.22 -0.03 0.01 -0.04 2.70 2.42 1yaeE1 LEU 512 H -0.12 0.32 0.26 -0.55 8.37 8.27 1yaeE1 LEU 512 HA -0.13 0.48 0.91 -0.75 4.35 4.86 1yaeE1 LEU 512 HB2 -0.19 -0.06 -0.05 -0.04 1.64 1.30 1yaeE1 LEU 512 HB3 -0.16 -0.06 -0.16 -0.04 1.64 1.21 1yaeE1 LEU 512 HG -0.19 0.04 -0.13 -0.04 1.64 1.32 1yaeE1 LEU 512 HD13 -0.31 0.08 -0.34 -0.04 0.93 0.32 1yaeE1 LEU 512 HD23 -0.40 -0.01 -0.17 -0.04 0.89 0.26 1yaeE1 ALA 513 H -0.11 0.60 0.16 -0.55 8.40 8.51 1yaeE1 ALA 513 HA -0.12 0.38 0.95 -0.75 4.34 4.80 1yaeE1 ALA 513 HB3 -0.11 -0.03 -0.01 -0.04 1.41 1.22 1yaeE1 VAL 514 H -0.14 0.41 0.00 -0.55 8.24 7.97 1yaeE1 VAL 514 HA -0.12 0.12 0.94 -0.75 4.13 4.32 1yaeE1 VAL 514 HB -0.19 0.02 0.07 -0.04 2.12 1.97 1yaeE1 VAL 514 HG13 -0.33 0.01 -0.13 -0.04 0.97 0.47 1yaeE1 VAL 514 HG23 -0.19 0.00 -0.17 -0.04 0.95 0.56 1yaeE1 ALA 515 H -0.01 0.39 0.15 -0.55 8.40 8.38 1yaeE1 ALA 515 HA -0.16 0.12 0.44 -0.75 4.34 3.99 1yaeE1 ALA 515 HB3 -0.21 0.02 -0.12 -0.04 1.41 1.06 1yaeE1 PRO 516 HA -1.35 0.10 0.47 -0.51 4.44 3.14 1yaeE1 PRO 516 HB2 -0.72 -0.03 0.17 -0.04 2.28 1.66 1yaeE1 PRO 516 HB3 -1.65 0.05 0.06 -0.04 2.02 0.44 1yaeE1 PRO 516 HG2 -0.06 0.01 -0.01 -0.04 2.03 1.94 1yaeE1 PRO 516 HG3 -0.46 0.08 0.02 -0.04 2.03 1.62 1yaeE1 PRO 516 HD2 -0.23 0.13 0.15 -0.04 3.68 3.69 1yaeE1 PRO 516 HD3 -0.53 0.11 0.07 -0.04 3.65 3.26 1yaeE1 LEU 517 H -0.15 0.89 -0.15 -0.55 8.37 8.41 1yaeE1 LEU 517 HA 0.16 0.00 0.59 -0.75 4.35 4.35 1yaeE1 LEU 517 HB2 0.07 -0.04 -0.04 -0.04 1.64 1.59 1yaeE1 LEU 517 HB3 0.25 0.11 0.11 -0.04 1.64 2.08 1yaeE1 LEU 517 HG 0.12 -0.07 -0.07 -0.04 1.64 1.58 1yaeE1 LEU 517 HD13 0.15 0.02 -0.06 -0.04 0.93 1.00 1yaeE1 LEU 517 HD23 0.27 0.01 -0.09 -0.04 0.89 1.04 1yaeE1 ALA 518 H 0.05 0.05 0.10 -0.55 8.40 8.06 1yaeE1 ALA 518 HA 0.15 0.11 0.34 -0.75 4.34 4.18 1yaeE1 ALA 518 HB3 0.04 -0.01 -0.05 -0.04 1.41 1.36 1yaeE1 ILE 519 H -0.31 0.57 0.28 -0.55 8.25 8.24 1yaeE1 ILE 519 HA -1.29 0.01 0.58 -0.75 4.18 2.73 1yaeE1 ILE 519 HB -0.32 0.16 0.19 -0.04 1.89 1.88 1yaeE1 ILE 519 HG12 -1.48 -0.01 -0.07 -0.04 1.49 -0.11 1yaeE1 ILE 519 HG13 -0.54 -0.08 0.02 -0.04 1.21 0.57 1yaeE1 ILE 519 HG23 -0.27 -0.01 -0.13 -0.04 0.93 0.48 1yaeE1 ILE 519 HD13 -0.20 0.01 -0.26 -0.04 0.88 0.38 1yaeE1 THR 520 H 0.02 0.21 0.19 -0.55 8.28 8.14 1yaeE1 THR 520 HA 0.03 0.18 0.70 -0.75 4.39 4.54 1yaeE1 THR 520 HB 0.12 -0.03 0.10 -0.04 4.32 4.46 1yaeE1 THR 520 HG23 0.12 -0.06 -0.06 -0.04 1.22 1.18 1yaeE1 TYR 521 H 0.19 0.20 0.13 -0.55 8.29 8.25 1yaeE1 TYR 521 HA 0.03 0.15 0.44 -0.75 4.56 4.43 1yaeE1 TYR 521 HB2 0.01 0.08 0.11 -0.04 3.06 3.21 1yaeE1 TYR 521 HB3 0.02 -0.05 0.17 -0.04 2.98 3.08 1yaeE1 TYR 521 HD2 0.02 -0.02 0.00 -0.04 7.15 7.11 1yaeE1 TYR 521 HE2 0.02 0.03 -0.03 -0.04 6.85 6.82 1yaeE1 VAL 522 H 0.07 0.06 -0.10 -0.55 8.24 7.72 1yaeE1 VAL 522 HA -0.21 0.16 0.31 -0.75 4.13 3.64 1yaeE1 VAL 522 HB 0.30 -0.04 -0.02 -0.04 2.12 2.32 1yaeE1 VAL 522 HG13 0.23 0.03 -0.03 -0.04 0.97 1.15 1yaeE1 VAL 522 HG23 0.06 0.00 0.02 -0.04 0.95 1.00 1yaeE1 ARG 523 H 0.08 -0.02 -0.29 -0.55 8.46 7.68 1yaeE1 ARG 523 HA -0.58 0.05 0.35 -0.75 4.34 3.40 1yaeE1 ARG 523 HB2 0.21 -0.04 0.12 -0.04 1.90 2.15 1yaeE1 ARG 523 HB3 0.03 0.05 -0.02 -0.04 1.80 1.82 1yaeE1 ARG 523 HG2 -0.10 0.02 -0.02 -0.04 1.67 1.53 1yaeE1 ARG 523 HG3 0.15 -0.11 0.00 -0.04 1.67 1.67 1yaeE1 ARG 523 HD2 0.16 0.05 0.06 -0.04 3.22 3.44 1yaeE1 ARG 523 HD3 0.25 0.04 -0.01 -0.04 3.22 3.46 1yaeE1 GLU 524 H 0.05 0.49 -0.22 -0.55 8.60 8.38 1yaeE1 GLU 524 HA 0.02 0.17 0.40 -0.75 4.29 4.13 1yaeE1 GLU 524 HB2 0.17 -0.05 0.05 -0.04 2.09 2.23 1yaeE1 GLU 524 HB3 0.08 0.07 0.10 -0.04 1.99 2.20 1yaeE1 GLU 524 HG2 0.09 -0.04 -0.02 -0.04 2.34 2.32 1yaeE1 GLU 524 HG3 0.04 0.05 0.04 -0.04 2.34 2.43 1yaeE1 LYS 525 H -0.10 0.28 -0.35 -0.55 8.42 7.69 1yaeE1 LYS 525 HA -0.05 0.03 0.41 -0.75 4.32 3.95 1yaeE1 LYS 525 HB2 -0.09 0.19 0.16 -0.04 1.87 2.09 1yaeE1 LYS 525 HB3 -0.02 -0.02 -0.04 -0.04 1.79 1.67 1yaeE1 LYS 525 HG2 -0.05 -0.01 0.05 -0.04 1.46 1.41 1yaeE1 LYS 525 HG3 -0.19 0.00 0.02 -0.04 1.46 1.26 1yaeE1 LYS 525 HD2 -0.18 -0.03 0.01 -0.04 1.69 1.45 1yaeE1 LYS 525 HD3 -0.05 0.00 -0.00 -0.04 1.68 1.59 1yaeE1 LYS 525 HE2 -0.04 0.01 -0.02 -0.04 2.99 2.90 1yaeE1 LYS 525 HE3 -0.52 -0.01 -0.05 -0.04 2.99 2.36 1yaeE1 VAL 526 H -0.25 0.27 -0.35 -0.55 8.24 7.36 1yaeE1 VAL 526 HA -0.12 0.20 0.84 -0.75 4.13 4.29 1yaeE1 VAL 526 HB -0.34 -0.05 0.06 -0.04 2.12 1.75 1yaeE1 VAL 526 HG13 0.15 -0.01 -0.14 -0.04 0.97 0.93 1yaeE1 VAL 526 HG23 -1.21 -0.00 -0.04 -0.04 0.95 -0.35 1yaeE1 ILE 527 H -0.26 0.30 0.04 -0.55 8.25 7.78 1yaeE1 ILE 527 HA -0.25 0.02 0.85 -0.75 4.18 4.06 1yaeE1 ILE 527 HB -0.48 0.06 -0.01 -0.04 1.89 1.42 1yaeE1 ILE 527 HG12 -0.35 -0.08 -0.07 -0.04 1.49 0.94 1yaeE1 ILE 527 HG13 -0.29 0.02 0.08 -0.04 1.21 0.99 1yaeE1 ILE 527 HG23 -0.66 0.03 -0.21 -0.04 0.93 0.04 1yaeE1 ILE 527 HD13 -0.42 0.01 -0.21 -0.04 0.88 0.22 1yaeE1 ASP 528 H -0.21 0.41 -0.02 -0.55 8.40 8.03 1yaeE1 ASP 528 HA -0.08 0.14 0.88 -0.75 4.63 4.81 1yaeE1 ASP 528 HB2 -0.12 0.20 -0.14 -0.04 2.71 2.61 1yaeE1 ASP 528 HB3 -0.07 -0.03 -0.14 -0.04 2.70 2.43 1yaeE1 PHE 529 H 0.09 0.20 0.13 -0.55 8.34 8.21 1yaeE1 PHE 529 HA -0.03 0.19 0.83 -0.75 4.62 4.86 1yaeE1 PHE 529 HB2 -0.02 -0.04 0.01 -0.04 3.15 3.05 1yaeE1 PHE 529 HB3 -0.00 0.24 -0.13 -0.04 3.06 3.13 1yaeE1 PHE 529 HD2 -0.02 0.04 -0.27 -0.04 7.28 6.99 1yaeE1 PHE 529 HE2 -0.04 -0.05 -0.09 -0.04 7.38 7.17 1yaeE1 PHE 529 HZ -0.03 -0.04 -0.19 -0.04 7.32 7.02 1yaeE1 SER 530 H 0.19 0.49 0.03 -0.55 8.46 8.62 1yaeE1 SER 530 HA 0.07 0.04 0.60 -0.75 4.49 4.45 1yaeE1 SER 530 HB2 0.08 -0.03 0.07 -0.04 3.95 4.02 1yaeE1 SER 530 HB3 0.07 0.06 0.10 -0.04 3.93 4.12 1yaeE1 LYS 531 H 0.06 0.03 0.10 -0.55 8.42 8.06 1yaeE1 LYS 531 HA 0.02 0.13 0.52 -0.75 4.32 4.23 1yaeE1 LYS 531 HB2 0.04 -0.02 0.07 -0.04 1.87 1.92 1yaeE1 LYS 531 HB3 0.01 0.07 0.05 -0.04 1.79 1.88 1yaeE1 LYS 531 HG2 0.02 0.04 -0.01 -0.04 1.46 1.47 1yaeE1 LYS 531 HG3 0.03 -0.07 0.04 -0.04 1.46 1.42 1yaeE1 LYS 531 HD2 0.01 0.02 -0.01 -0.04 1.69 1.66 1yaeE1 LYS 531 HD3 0.00 0.02 -0.00 -0.04 1.68 1.65 1yaeE1 LYS 531 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.92 1yaeE1 LYS 531 HE3 0.01 0.01 -0.02 -0.04 2.99 2.95 1yaeE1 PRO 532 HA -0.12 0.36 0.37 -0.51 4.44 4.54 1yaeE1 PRO 532 HB2 -0.09 -0.04 -0.11 -0.04 2.28 1.99 1yaeE1 PRO 532 HB3 -0.20 0.03 0.08 -0.04 2.02 1.89 1yaeE1 PRO 532 HG2 -0.09 0.01 0.02 -0.04 2.03 1.92 1yaeE1 PRO 532 HG3 -0.13 0.10 0.03 -0.04 2.03 1.98 1yaeE1 PRO 532 HD2 -0.03 0.08 0.12 -0.04 3.68 3.81 1yaeE1 PRO 532 HD3 -0.05 0.16 0.17 -0.04 3.65 3.90 1yaeE1 PHE 533 H -0.42 0.33 0.30 -0.55 8.34 8.00 1yaeE1 PHE 533 HA 0.04 0.22 0.83 -0.75 4.62 4.96 1yaeE1 PHE 533 HB2 0.06 -0.01 0.10 -0.04 3.15 3.27 1yaeE1 PHE 533 HB3 0.02 0.04 0.08 -0.04 3.06 3.16 1yaeE1 PHE 533 HD2 0.09 0.01 -0.11 -0.04 7.28 7.23 1yaeE1 PHE 533 HE2 0.11 -0.05 -0.33 -0.04 7.38 7.07 1yaeE1 PHE 533 HZ -0.04 0.07 -0.22 -0.04 7.32 7.09 1yaeE1 MET 534 H -0.45 0.23 0.19 -0.55 8.47 7.89 1yaeE1 MET 534 HA -0.06 0.20 0.53 -0.75 4.52 4.44 1yaeE1 MET 534 HB2 -0.11 -0.09 -0.05 -0.04 2.15 1.85 1yaeE1 MET 534 HB3 -0.20 -0.06 -0.11 -0.04 2.03 1.62 1yaeE1 MET 534 HG2 -0.04 0.09 0.15 -0.04 2.63 2.79 1yaeE1 MET 534 HG3 0.36 0.06 -0.09 -0.04 2.56 2.86 1yaeE1 MET 534 HE3 0.65 -0.04 -0.11 -0.04 2.10 2.56 1yaeE1 THR 535 H -0.15 0.28 0.13 -0.55 8.28 7.99 1yaeE1 THR 535 HA -0.26 0.04 1.09 -0.75 4.39 4.51 1yaeE1 THR 535 HB -0.14 0.03 0.00 -0.04 4.32 4.17 1yaeE1 THR 535 HG23 -0.13 0.02 -0.07 -0.04 1.22 1.00 1yaeE1 LEU 536 H -0.25 -0.03 0.28 -0.55 8.37 7.82 1yaeE1 LEU 536 HA -0.17 0.26 0.68 -0.75 4.35 4.37 1yaeE1 LEU 536 HB2 -0.18 -0.21 0.20 -0.04 1.64 1.41 1yaeE1 LEU 536 HB3 -0.27 0.20 -0.20 -0.04 1.64 1.33 1yaeE1 LEU 536 HG -0.49 0.02 -0.13 -0.04 1.64 1.00 1yaeE1 LEU 536 HD13 -0.95 -0.06 -0.20 -0.04 0.93 -0.32 1yaeE1 LEU 536 HD23 -0.24 -0.01 -0.22 -0.04 0.89 0.38 1yaeE1 GLY 537 H -0.14 0.19 0.27 -0.55 8.43 8.20 1yaeE1 GLY 537 HA2 -0.22 0.02 0.26 -0.51 4.01 3.57 1yaeE1 GLY 537 HA3 -0.18 0.36 0.54 -0.51 4.01 4.21 1yaeE1 ILE 538 H -0.32 0.13 0.11 -0.55 8.25 7.62 1yaeE1 ILE 538 HA -0.16 0.03 0.41 -0.75 4.18 3.72 1yaeE1 ILE 538 HB -0.45 -0.03 0.05 -0.04 1.89 1.42 1yaeE1 ILE 538 HG12 -0.24 -0.08 -0.10 -0.04 1.49 1.02 1yaeE1 ILE 538 HG13 -0.48 -0.07 -0.02 -0.04 1.21 0.59 1yaeE1 ILE 538 HG23 -0.09 0.05 -0.14 -0.04 0.93 0.71 1yaeE1 ILE 538 HD13 -0.66 0.04 -0.02 -0.04 0.88 0.20 1yaeE1 SER 539 H -0.09 0.59 0.33 -0.55 8.46 8.74 1yaeE1 SER 539 HA -0.06 0.16 0.43 -0.75 4.49 4.26 1yaeE1 SER 539 HB2 -0.05 -0.08 -0.15 -0.04 3.95 3.62 1yaeE1 SER 539 HB3 -0.02 -0.05 0.01 -0.04 3.93 3.83 1yaeE1 ILE 540 H -0.01 0.35 0.20 -0.55 8.25 8.23 1yaeE1 ILE 540 HA -0.02 0.17 0.77 -0.75 4.18 4.35 1yaeE1 ILE 540 HB -0.03 0.40 0.22 -0.04 1.89 2.44 1yaeE1 ILE 540 HG12 -0.12 0.07 -0.14 -0.04 1.49 1.26 1yaeE1 ILE 540 HG13 -0.07 -0.01 -0.20 -0.04 1.21 0.89 1yaeE1 ILE 540 HG23 -0.04 -0.01 -0.22 -0.04 0.93 0.62 1yaeE1 ILE 540 HD13 -0.04 -0.06 -0.20 -0.04 0.88 0.53 1yaeE1 LEU 541 H 0.10 0.54 0.35 -0.55 8.37 8.80 1yaeE1 LEU 541 HA 0.14 0.31 1.06 -0.75 4.35 5.10 1yaeE1 LEU 541 HB2 0.16 -0.09 0.01 -0.04 1.64 1.68 1yaeE1 LEU 541 HB3 0.30 -0.06 0.13 -0.04 1.64 1.98 1yaeE1 LEU 541 HG 0.19 -0.12 -0.06 -0.04 1.64 1.61 1yaeE1 LEU 541 HD13 0.17 0.02 -0.12 -0.04 0.93 0.95 1yaeE1 LEU 541 HD23 0.11 0.07 -0.12 -0.04 0.89 0.92 1yaeE1 TYR 542 H 0.19 0.63 0.35 -0.55 8.29 8.90 1yaeE1 TYR 542 HA 0.09 0.18 0.80 -0.75 4.56 4.88 1yaeE1 TYR 542 HB2 0.05 -0.11 -0.44 -0.04 3.06 2.52 1yaeE1 TYR 542 HB3 0.04 0.08 -0.18 -0.04 2.98 2.87 1yaeE1 TYR 542 HD2 0.05 0.17 -0.03 -0.04 7.15 7.30 1yaeE1 TYR 542 HE2 0.05 -0.03 -0.22 -0.04 6.85 6.61 1yaeE1 ARG 543 H -0.91 0.14 0.13 -0.55 8.46 7.27 1yaeE1 ARG 543 HA -0.10 0.28 0.69 -0.75 4.34 4.46 1yaeE1 ARG 543 HB2 -0.42 0.03 0.13 -0.04 1.90 1.60 1yaeE1 ARG 543 HB3 -0.41 -0.06 0.03 -0.04 1.80 1.32 1yaeE1 ARG 543 HG2 -0.11 -0.04 -0.05 -0.04 1.67 1.42 1yaeE1 ARG 543 HG3 -0.08 0.10 0.01 -0.04 1.67 1.66 1yaeE1 ARG 543 HD2 -0.11 -0.00 0.03 -0.04 3.22 3.10 1yaeE1 ARG 543 HD3 -0.09 0.01 0.03 -0.04 3.22 3.13 1yaeE1 LYS 544 H -0.01 0.42 0.16 -0.55 8.42 8.43 1yaeE1 LYS 544 HA 0.05 0.05 0.42 -0.75 4.32 4.09 1yaeE1 LYS 544 HB2 0.02 0.03 -0.10 -0.04 1.87 1.77 1yaeE1 LYS 544 HB3 0.01 0.01 0.13 -0.04 1.79 1.89 1yaeE1 LYS 544 HG2 0.02 -0.03 -0.19 -0.04 1.46 1.22 1yaeE1 LYS 544 HG3 0.03 -0.04 -0.03 -0.04 1.46 1.38 1yaeE1 LYS 544 HD2 0.02 0.07 -0.03 -0.04 1.69 1.70 1yaeE1 LYS 544 HD3 0.01 0.02 0.00 -0.04 1.68 1.67 1yaeE1 LYS 544 HE2 0.02 -0.03 -0.03 -0.04 2.99 2.90 1yaeE1 LYS 544 HE3 0.02 -0.03 -0.02 -0.04 2.99 2.92 1yaeE1 PRO 545 HA 0.03 0.14 0.40 -0.51 4.44 4.50 1yaeE1 PRO 545 HB2 0.04 -0.02 0.14 -0.04 2.28 2.40 1yaeE1 PRO 545 HB3 0.06 0.01 0.17 -0.04 2.02 2.22 1yaeE1 PRO 545 HG2 0.08 0.00 0.20 -0.04 2.03 2.27 1yaeE1 PRO 545 HG3 0.14 0.12 -0.00 -0.04 2.03 2.24 1yaeE1 PRO 545 HD2 0.06 0.03 0.15 -0.04 3.68 3.88 1yaeE1 PRO 545 HD3 0.10 0.26 0.27 -0.04 3.65 4.24 1yaeE1 ILE 668 HA -0.08 0.03 0.12 -0.75 4.18 3.49 1yaeE1 ILE 668 HB -0.01 0.05 0.25 -0.04 1.89 2.14 1yaeE1 ILE 668 HG12 -0.01 -0.05 -0.02 -0.04 1.49 1.37 1yaeE1 ILE 668 HG13 -0.01 0.01 -0.20 -0.04 1.21 0.97 1yaeE1 ILE 668 HG23 -0.00 0.00 0.04 -0.04 0.93 0.93 1yaeE1 ILE 668 HD13 0.02 0.01 -0.31 -0.04 0.88 0.56 1yaeE1 ASP 669 H -0.04 0.01 0.12 -0.55 8.40 7.94 1yaeE1 ASP 669 HA -0.03 0.23 0.85 -0.75 4.63 4.93 1yaeE1 ASP 669 HB2 -0.02 0.04 -0.03 -0.04 2.71 2.66 1yaeE1 ASP 669 HB3 -0.02 -0.06 -0.04 -0.04 2.70 2.54 1yaeE1 SER 670 H -0.05 -0.02 0.11 -0.55 8.46 7.95 1yaeE1 SER 670 HA -0.03 0.21 0.74 -0.75 4.49 4.66 1yaeE1 SER 670 HB2 -0.04 0.06 0.08 -0.04 3.95 4.02 1yaeE1 SER 670 HB3 -0.05 -0.33 -0.07 -0.04 3.93 3.44 1yaeE1 ALA 671 H -0.00 0.12 0.09 -0.55 8.40 8.06 1yaeE1 ALA 671 HA -0.10 0.22 0.58 -0.75 4.34 4.29 1yaeE1 ALA 671 HB3 0.13 0.00 0.09 -0.04 1.41 1.58 1yaeE1 ASP 672 H -0.01 0.12 0.07 -0.55 8.40 8.02 1yaeE1 ASP 672 HA -0.08 0.15 0.30 -0.75 4.63 4.24 1yaeE1 ASP 672 HB2 -0.07 0.05 -0.03 -0.04 2.71 2.62 1yaeE1 ASP 672 HB3 -0.12 0.12 0.12 -0.04 2.70 2.78 1yaeE1 ASP 673 H -0.06 -0.03 -0.37 -0.55 8.40 7.39 1yaeE1 ASP 673 HA -0.05 0.13 0.45 -0.75 4.63 4.41 1yaeE1 ASP 673 HB2 -0.04 0.09 0.06 -0.04 2.71 2.78 1yaeE1 ASP 673 HB3 -0.04 -0.08 0.07 -0.04 2.70 2.60 1yaeE1 LEU 674 H -0.11 0.17 -0.26 -0.55 8.37 7.62 1yaeE1 LEU 674 HA -0.10 0.04 0.40 -0.75 4.35 3.94 1yaeE1 LEU 674 HB2 -0.17 -0.05 0.02 -0.04 1.64 1.40 1yaeE1 LEU 674 HB3 -0.20 0.24 0.11 -0.04 1.64 1.75 1yaeE1 LEU 674 HG -0.27 -0.02 -0.08 -0.04 1.64 1.23 1yaeE1 LEU 674 HD13 -0.50 -0.02 -0.26 -0.04 0.93 0.11 1yaeE1 LEU 674 HD23 -0.12 0.01 -0.01 -0.04 0.89 0.73 1yaeE1 ALA 675 H -0.18 0.14 -0.71 -0.55 8.40 7.09 1yaeE1 ALA 675 HA -0.41 0.16 0.42 -0.75 4.34 3.76 1yaeE1 ALA 675 HB3 -0.27 -0.05 -0.04 -0.04 1.41 1.01 1yaeE1 LYS 676 H -0.05 0.44 -0.37 -0.55 8.42 7.88 1yaeE1 LYS 676 HA 0.03 0.15 0.79 -0.75 4.32 4.54 1yaeE1 LYS 676 HB2 -0.02 0.09 0.13 -0.04 1.87 2.04 1yaeE1 LYS 676 HB3 0.01 -0.07 0.16 -0.04 1.79 1.84 1yaeE1 LYS 676 HG2 0.02 0.01 0.03 -0.04 1.46 1.48 1yaeE1 LYS 676 HG3 -0.01 0.03 -0.10 -0.04 1.46 1.33 1yaeE1 LYS 676 HD2 0.00 -0.00 0.02 -0.04 1.69 1.67 1yaeE1 LYS 676 HD3 0.00 -0.05 -0.00 -0.04 1.68 1.59 1yaeE1 LYS 676 HE2 -0.01 -0.04 -0.03 -0.04 2.99 2.87 1yaeE1 LYS 676 HE3 -0.02 -0.06 -0.07 -0.04 2.99 2.81 1yaeE1 GLN 677 H 0.01 0.37 -0.34 -0.55 8.47 7.96 1yaeE1 GLN 677 HA 0.04 0.03 0.83 -0.75 4.36 4.51 1yaeE1 GLN 677 HB2 0.02 0.21 0.21 -0.04 2.15 2.55 1yaeE1 GLN 677 HB3 0.03 -0.15 0.08 -0.04 2.02 1.94 1yaeE1 GLN 677 HG2 0.00 -0.03 -0.07 -0.04 2.40 2.26 1yaeE1 GLN 677 HG3 -0.02 0.14 0.03 -0.04 2.39 2.50 1yaeE1 GLN 677 HE21 -0.03 0.05 -0.03 -0.04 6.97 6.92 1yaeE1 GLN 677 HE22 -0.03 -0.01 -0.21 -0.04 7.69 7.40 1yaeE1 THR 678 H 0.07 0.16 0.07 -0.55 8.28 8.02 1yaeE1 THR 678 HA 0.19 0.11 0.23 -0.75 4.39 4.17 1yaeE1 THR 678 HB 0.08 0.01 0.05 -0.04 4.32 4.43 1yaeE1 THR 678 HG23 0.04 -0.01 0.00 -0.04 1.22 1.22 1yaeE1 LYS 679 H 0.06 -0.06 -0.36 -0.55 8.42 7.51 1yaeE1 LYS 679 HA 0.06 0.09 0.41 -0.75 4.32 4.12 1yaeE1 LYS 679 HB2 0.05 -0.07 0.08 -0.04 1.87 1.89 1yaeE1 LYS 679 HB3 0.06 -0.04 0.12 -0.04 1.79 1.89 1yaeE1 LYS 679 HG2 0.06 0.04 -0.01 -0.04 1.46 1.50 1yaeE1 LYS 679 HG3 0.04 -0.03 0.00 -0.04 1.46 1.44 1yaeE1 LYS 679 HD2 0.04 -0.01 -0.00 -0.04 1.69 1.68 1yaeE1 LYS 679 HD3 0.05 -0.03 0.01 -0.04 1.68 1.67 1yaeE1 LYS 679 HE2 0.08 0.04 -0.07 -0.04 2.99 2.99 1yaeE1 LYS 679 HE3 0.06 0.01 -0.03 -0.04 2.99 2.99 1yaeE1 ILE 680 H 0.07 -0.01 -0.01 -0.55 8.25 7.75 1yaeE1 ILE 680 HA 0.12 0.06 0.30 -0.75 4.18 3.90 1yaeE1 ILE 680 HB 0.04 0.02 0.11 -0.04 1.89 2.02 1yaeE1 ILE 680 HG12 0.14 0.01 0.02 -0.04 1.49 1.61 1yaeE1 ILE 680 HG13 0.07 -0.13 0.11 -0.04 1.21 1.22 1yaeE1 ILE 680 HG23 0.16 0.02 -0.18 -0.04 0.93 0.89 1yaeE1 ILE 680 HD13 0.02 0.00 0.01 -0.04 0.88 0.87 1yaeE1 GLU 681 H 0.12 0.24 0.39 -0.55 8.60 8.80 1yaeE1 GLU 681 HA -0.05 0.10 0.53 -0.75 4.29 4.11 1yaeE1 GLU 681 HB2 0.21 0.02 0.17 -0.04 2.09 2.45 1yaeE1 GLU 681 HB3 0.19 -0.05 0.01 -0.04 1.99 2.10 1yaeE1 GLU 681 HG2 0.10 0.01 0.07 -0.04 2.34 2.48 1yaeE1 GLU 681 HG3 0.09 0.13 0.15 -0.04 2.34 2.67 1yaeE1 TYR 682 H -0.45 0.23 0.22 -0.55 8.29 7.75 1yaeE1 TYR 682 HA -0.67 0.22 0.83 -0.75 4.56 4.18 1yaeE1 TYR 682 HB2 -0.22 -0.07 0.05 -0.04 3.06 2.77 1yaeE1 TYR 682 HB3 -0.25 0.02 -0.01 -0.04 2.98 2.69 1yaeE1 TYR 682 HD2 -0.24 0.05 -0.20 -0.04 7.15 6.72 1yaeE1 TYR 682 HE2 -0.49 0.10 0.01 -0.04 6.85 6.43 1yaeE1 GLY 683 H -0.13 0.44 0.33 -0.55 8.43 8.51 1yaeE1 GLY 683 HA2 0.20 0.05 0.41 -0.51 4.01 4.15 1yaeE1 GLY 683 HA3 0.35 0.21 0.28 -0.51 4.01 4.34 1yaeE1 ALA 684 H 0.28 0.22 0.14 -0.55 8.40 8.49 1yaeE1 ALA 684 HA 0.26 0.23 0.86 -0.75 4.34 4.93 1yaeE1 ALA 684 HB3 0.17 -0.03 -0.04 -0.04 1.41 1.47 1yaeE1 VAL 685 H 0.21 0.12 0.12 -0.55 8.24 8.14 1yaeE1 VAL 685 HA 0.23 0.25 0.56 -0.75 4.13 4.42 1yaeE1 VAL 685 HB 0.12 -0.18 0.11 -0.04 2.12 2.13 1yaeE1 VAL 685 HG13 0.09 0.04 -0.27 -0.04 0.97 0.80 1yaeE1 VAL 685 HG23 0.31 -0.00 -0.15 -0.04 0.95 1.06 1yaeE1 GLU 686 H 0.14 0.76 0.30 -0.55 8.60 9.26 1yaeE1 GLU 686 HA 0.14 -0.01 0.37 -0.75 4.29 4.04 1yaeE1 GLU 686 HB2 0.09 0.01 0.15 -0.04 2.09 2.30 1yaeE1 GLU 686 HB3 0.09 -0.02 -0.08 -0.04 1.99 1.94 1yaeE1 GLU 686 HG2 0.13 -0.04 0.00 -0.04 2.34 2.39 1yaeE1 GLU 686 HG3 0.09 0.07 -0.17 -0.04 2.34 2.29 1yaeE1 ASP 687 H 0.10 0.15 0.18 -0.55 8.40 8.28 1yaeE1 ASP 687 HA 0.04 0.03 0.34 -0.75 4.63 4.29 1yaeE1 ASP 687 HB2 0.06 0.25 -0.10 -0.04 2.71 2.88 1yaeE1 ASP 687 HB3 0.04 -0.10 0.19 -0.04 2.70 2.80 1yaeE1 GLY 688 H 0.07 0.34 -0.33 -0.55 8.43 7.97 1yaeE1 GLY 688 HA2 0.02 0.16 0.64 -0.51 4.01 4.32 1yaeE1 GLY 688 HA3 0.02 0.01 0.26 -0.51 4.01 3.79 1yaeE1 ALA 689 H -0.02 0.17 0.13 -0.55 8.40 8.14 1yaeE1 ALA 689 HA 0.03 0.11 0.37 -0.75 4.34 4.10 1yaeE1 ALA 689 HB3 -0.00 0.03 0.03 -0.04 1.41 1.43 1yaeE1 THR 690 H 0.00 0.04 -0.19 -0.55 8.28 7.59 1yaeE1 THR 690 HA -0.05 0.07 0.35 -0.75 4.39 4.01 1yaeE1 THR 690 HB 0.06 -0.06 0.10 -0.04 4.32 4.37 1yaeE1 THR 690 HG23 0.13 0.12 -0.15 -0.04 1.22 1.28 1yaeE1 MET 691 H 0.11 0.09 -0.21 -0.55 8.47 7.92 1yaeE1 MET 691 HA 0.34 0.09 0.39 -0.75 4.52 4.59 1yaeE1 MET 691 HB2 0.18 0.06 -0.02 -0.04 2.15 2.33 1yaeE1 MET 691 HB3 0.09 -0.03 0.16 -0.04 2.03 2.20 1yaeE1 MET 691 HG2 -0.08 0.04 -0.29 -0.04 2.63 2.26 1yaeE1 MET 691 HG3 0.17 0.06 -0.03 -0.04 2.56 2.71 1yaeE1 MET 691 HE3 0.17 0.05 -0.01 -0.04 2.10 2.27 1yaeE1 THR 692 H 0.02 0.64 -0.10 -0.55 8.28 8.28 1yaeE1 THR 692 HA -0.17 0.02 0.30 -0.75 4.39 3.79 1yaeE1 THR 692 HB 0.01 0.04 0.02 -0.04 4.32 4.35 1yaeE1 THR 692 HG23 -0.01 -0.01 -0.03 -0.04 1.22 1.13 1yaeE1 PHE 693 H 0.05 0.43 -0.48 -0.55 8.34 7.78 1yaeE1 PHE 693 HA -0.20 -0.01 0.45 -0.75 4.62 4.11 1yaeE1 PHE 693 HB2 -0.28 -0.06 0.08 -0.04 3.15 2.85 1yaeE1 PHE 693 HB3 -0.49 0.25 0.16 -0.04 3.06 2.94 1yaeE1 PHE 693 HD2 -1.15 0.01 -0.05 -0.04 7.28 6.05 1yaeE1 PHE 693 HE2 -0.78 -0.01 -0.01 -0.04 7.38 6.55 1yaeE1 PHE 693 HZ -0.71 0.06 0.02 -0.04 7.32 6.65 1yaeE1 PHE 694 H -0.01 0.35 -0.05 -0.55 8.34 8.07 1yaeE1 PHE 694 HA -0.34 0.02 0.41 -0.75 4.62 3.96 1yaeE1 PHE 694 HB2 0.02 0.05 0.14 -0.04 3.15 3.32 1yaeE1 PHE 694 HB3 0.25 -0.00 -0.03 -0.04 3.06 3.23 1yaeE1 PHE 694 HD2 0.16 0.07 0.04 -0.04 7.28 7.51 1yaeE1 PHE 694 HE2 0.07 -0.06 -0.09 -0.04 7.38 7.26 1yaeE1 PHE 694 HZ -0.05 -0.02 -0.09 -0.04 7.32 7.12 1yaeE1 LYS 695 H -0.53 0.50 -0.01 -0.55 8.42 7.83 1yaeE1 LYS 695 HA -3.27 0.02 0.31 -0.75 4.32 0.64 1yaeE1 LYS 695 HB2 -1.52 -0.04 -0.01 -0.04 1.87 0.25 1yaeE1 LYS 695 HB3 -0.59 -0.02 0.02 -0.04 1.79 1.15 1yaeE1 LYS 695 HG2 -0.35 0.04 -0.19 -0.04 1.46 0.91 1yaeE1 LYS 695 HG3 -0.64 0.02 -0.00 -0.04 1.46 0.79 1yaeE1 LYS 695 HD2 -0.25 -0.03 -0.04 -0.04 1.69 1.33 1yaeE1 LYS 695 HD3 -0.27 -0.08 -0.08 -0.04 1.68 1.22 1yaeE1 LYS 695 HE2 -0.06 -0.04 -0.03 -0.04 2.99 2.81 1yaeE1 LYS 695 HE3 -0.05 0.05 -0.05 -0.04 2.99 2.90 1yaeE1 LYS 696 H -0.36 0.30 -0.38 -0.55 8.42 7.42 1yaeE1 LYS 696 HA -0.13 0.13 0.75 -0.75 4.32 4.32 1yaeE1 LYS 696 HB2 -0.09 -0.06 0.04 -0.04 1.87 1.72 1yaeE1 LYS 696 HB3 -0.15 0.13 0.15 -0.04 1.79 1.87 1yaeE1 LYS 696 HG2 -0.04 -0.08 -0.03 -0.04 1.46 1.27 1yaeE1 LYS 696 HG3 -0.10 -0.02 -0.34 -0.04 1.46 0.97 1yaeE1 LYS 696 HD2 -0.01 0.05 0.02 -0.04 1.69 1.71 1yaeE1 LYS 696 HD3 0.05 -0.04 -0.01 -0.04 1.68 1.64 1yaeE1 LYS 696 HE2 -0.03 -0.02 -0.04 -0.04 2.99 2.85 1yaeE1 LYS 696 HE3 0.03 0.02 -0.01 -0.04 2.99 2.98 1yaeE1 SER 697 H -0.40 0.48 0.04 -0.55 8.46 8.03 1yaeE1 SER 697 HA -0.22 -0.13 0.26 -0.75 4.49 3.65 1yaeE1 SER 697 HB2 -0.93 -0.01 0.17 -0.04 3.95 3.14 1yaeE1 SER 697 HB3 -0.74 0.12 0.23 -0.04 3.93 3.50 1yaeE1 LYS 698 H -0.07 0.10 0.11 -0.55 8.42 7.99 1yaeE1 LYS 698 HA 0.02 0.19 0.81 -0.75 4.32 4.59 1yaeE1 LYS 698 HB2 0.00 -0.02 0.22 -0.04 1.87 2.03 1yaeE1 LYS 698 HB3 -0.00 0.11 0.13 -0.04 1.79 1.99 1yaeE1 LYS 698 HG2 -0.04 -0.02 0.08 -0.04 1.46 1.44 1yaeE1 LYS 698 HG3 -0.02 -0.04 0.03 -0.04 1.46 1.39 1yaeE1 LYS 698 HD2 -0.01 -0.00 0.06 -0.04 1.69 1.70 1yaeE1 LYS 698 HD3 -0.01 0.04 0.04 -0.04 1.68 1.71 1yaeE1 LYS 698 HE2 -0.03 -0.00 0.01 -0.04 2.99 2.93 1yaeE1 LYS 698 HE3 -0.02 -0.03 0.01 -0.04 2.99 2.91 1yaeE1 ILE 699 H 0.01 0.12 -0.47 -0.55 8.25 7.37 1yaeE1 ILE 699 HA 0.02 0.18 0.80 -0.75 4.18 4.43 1yaeE1 ILE 699 HB 0.32 -0.04 -0.02 -0.04 1.89 2.11 1yaeE1 ILE 699 HG12 0.06 0.06 -0.02 -0.04 1.49 1.55 1yaeE1 ILE 699 HG13 0.00 -0.13 -0.08 -0.04 1.21 0.97 1yaeE1 ILE 699 HG23 0.05 0.06 0.06 -0.04 0.93 1.06 1yaeE1 ILE 699 HD13 0.19 0.02 0.02 -0.04 0.88 1.06 1yaeE1 SER 700 H -0.02 0.17 0.15 -0.55 8.46 8.21 1yaeE1 SER 700 HA -0.02 0.03 0.56 -0.75 4.49 4.30 1yaeE1 SER 700 HB2 -0.03 0.07 0.14 -0.04 3.95 4.08 1yaeE1 SER 700 HB3 -0.07 0.01 0.16 -0.04 3.93 3.99 1yaeE1 THR 701 H -0.02 0.17 0.22 -0.55 8.28 8.10 1yaeE1 THR 701 HA -0.01 0.01 0.36 -0.75 4.39 3.99 1yaeE1 THR 701 HB -0.08 0.03 0.15 -0.04 4.32 4.38 1yaeE1 THR 701 HG23 -0.08 -0.00 -0.20 -0.04 1.22 0.90 1yaeE1 TYR 702 H 0.08 0.24 -0.30 -0.55 8.29 7.77 1yaeE1 TYR 702 HA 0.25 0.18 0.88 -0.75 4.56 5.11 1yaeE1 TYR 702 HB2 0.03 0.01 -0.05 -0.04 3.06 3.02 1yaeE1 TYR 702 HB3 0.11 0.03 -0.02 -0.04 2.98 3.06 1yaeE1 TYR 702 HD2 0.20 -0.02 0.02 -0.04 7.15 7.30 1yaeE1 TYR 702 HE2 0.12 -0.04 0.02 -0.04 6.85 6.90 1yaeE1 ASP 703 H 0.18 0.27 0.17 -0.55 8.40 8.48 1yaeE1 ASP 703 HA 0.35 0.22 0.65 -0.75 4.63 5.10 1yaeE1 ASP 703 HB2 0.14 0.32 0.23 -0.04 2.71 3.36 1yaeE1 ASP 703 HB3 0.12 -0.10 0.09 -0.04 2.70 2.77 1yaeE1 LYS 704 H 0.13 -0.07 -0.17 -0.55 8.42 7.75 1yaeE1 LYS 704 HA 0.10 0.13 0.50 -0.75 4.32 4.30 1yaeE1 LYS 704 HB2 0.05 -0.03 0.08 -0.04 1.87 1.93 1yaeE1 LYS 704 HB3 0.08 -0.07 -0.13 -0.04 1.79 1.62 1yaeE1 LYS 704 HG2 0.04 0.07 -0.12 -0.04 1.46 1.40 1yaeE1 LYS 704 HG3 0.10 0.06 -0.37 -0.04 1.46 1.20 1yaeE1 LYS 704 HD2 0.07 0.09 -0.04 -0.04 1.69 1.77 1yaeE1 LYS 704 HD3 0.06 -0.06 0.01 -0.04 1.68 1.65 1yaeE1 LYS 704 HE2 0.02 -0.10 0.00 -0.04 2.99 2.87 1yaeE1 LYS 704 HE3 0.01 0.05 -0.05 -0.04 2.99 2.96 1yaeE1 MET 705 H 0.21 0.10 -0.51 -0.55 8.47 7.72 1yaeE1 MET 705 HA 0.17 0.13 0.21 -0.75 4.52 4.28 1yaeE1 MET 705 HB2 0.15 0.09 0.02 -0.04 2.15 2.38 1yaeE1 MET 705 HB3 -0.10 -0.01 -0.05 -0.04 2.03 1.83 1yaeE1 MET 705 HG2 -0.11 0.07 -0.05 -0.04 2.63 2.49 1yaeE1 MET 705 HG3 0.13 0.13 0.02 -0.04 2.56 2.80 1yaeE1 MET 705 HE3 -0.69 0.02 -0.12 -0.04 2.10 1.27 1yaeE1 TRP 706 H 0.40 0.36 -0.34 -0.55 7.97 7.84 1yaeE1 TRP 706 HA 0.05 -0.03 0.38 -0.75 4.62 4.26 1yaeE1 TRP 706 HB2 0.23 -0.15 -0.19 -0.04 3.23 3.07 1yaeE1 TRP 706 HB3 0.14 0.11 0.06 -0.04 3.23 3.50 1yaeE1 TRP 706 HD1 0.06 0.07 -0.07 -0.04 7.22 7.24 1yaeE1 TRP 706 HE1 0.04 0.05 0.01 -0.04 10.20 10.26 1yaeE1 TRP 706 HE3 0.09 -0.03 -0.00 -0.04 7.59 7.61 1yaeE1 TRP 706 HZ2 0.04 0.04 -0.00 -0.04 7.44 7.48 1yaeE1 TRP 706 HZ3 0.08 -0.03 -0.06 -0.04 7.13 7.07 1yaeE1 TRP 706 HH2 0.05 -0.01 -0.01 -0.04 7.19 7.19 1yaeE1 ALA 707 H 0.08 0.54 -0.24 -0.55 8.40 8.23 1yaeE1 ALA 707 HA -0.46 -0.01 0.41 -0.75 4.34 3.52 1yaeE1 ALA 707 HB3 -0.04 0.05 0.11 -0.04 1.41 1.49 1yaeE1 PHE 708 H 0.17 0.38 -0.24 -0.55 8.34 8.11 1yaeE1 PHE 708 HA -0.08 0.01 0.37 -0.75 4.62 4.17 1yaeE1 PHE 708 HB2 0.06 0.03 0.08 -0.04 3.15 3.28 1yaeE1 PHE 708 HB3 0.10 0.21 0.19 -0.04 3.06 3.51 1yaeE1 PHE 708 HD2 -0.12 -0.02 -0.11 -0.04 7.28 6.99 1yaeE1 PHE 708 HE2 -0.35 -0.04 -0.02 -0.04 7.38 6.94 1yaeE1 PHE 708 HZ -0.33 0.12 -0.05 -0.04 7.32 7.02 1yaeE1 MET 709 H 0.22 0.49 -0.05 -0.55 8.47 8.58 1yaeE1 MET 709 HA 0.02 0.09 0.42 -0.75 4.52 4.29 1yaeE1 MET 709 HB2 0.17 -0.11 0.05 -0.04 2.15 2.23 1yaeE1 MET 709 HB3 0.24 0.16 0.09 -0.04 2.03 2.48 1yaeE1 MET 709 HG2 0.22 0.25 0.10 -0.04 2.63 3.16 1yaeE1 MET 709 HG3 0.38 -0.07 -0.04 -0.04 2.56 2.78 1yaeE1 MET 709 HE3 -0.06 0.02 -0.17 -0.04 2.10 1.86 1yaeE1 SER 710 H -0.48 0.72 -0.15 -0.55 8.46 8.01 1yaeE1 SER 710 HA -0.50 -0.07 0.46 -0.75 4.49 3.63 1yaeE1 SER 710 HB2 -0.65 0.09 0.14 -0.04 3.95 3.48 1yaeE1 SER 710 HB3 -0.77 -0.09 0.03 -0.04 3.93 3.05 1yaeE1 SER 711 H -0.30 0.64 -0.08 -0.55 8.46 8.18 1yaeE1 SER 711 HA -0.17 -0.02 0.43 -0.75 4.49 3.98 1yaeE1 SER 711 HB2 -0.20 0.08 0.16 -0.04 3.95 3.95 1yaeE1 SER 711 HB3 -0.24 0.11 0.08 -0.04 3.93 3.84 1yaeE1 ARG 712 H -0.20 0.31 -0.42 -0.55 8.46 7.61 1yaeE1 ARG 712 HA -0.11 0.17 0.95 -0.75 4.34 4.59 1yaeE1 ARG 712 HB2 -0.14 -0.02 0.18 -0.04 1.90 1.88 1yaeE1 ARG 712 HB3 -0.13 -0.07 0.15 -0.04 1.80 1.71 1yaeE1 ARG 712 HG2 -0.30 -0.02 -0.05 -0.04 1.67 1.26 1yaeE1 ARG 712 HG3 -0.38 0.07 -0.06 -0.04 1.67 1.25 1yaeE1 ARG 712 HD2 -1.02 0.08 -0.12 -0.04 3.22 2.11 1yaeE1 ARG 712 HD3 -0.38 -0.06 -0.00 -0.04 3.22 2.74 1yaeE1 ARG 713 H -0.07 0.38 -0.31 -0.55 8.46 7.91 1yaeE1 ARG 713 HA 0.04 0.09 0.43 -0.75 4.34 4.14 1yaeE1 ARG 713 HB2 -0.02 0.27 0.21 -0.04 1.90 2.32 1yaeE1 ARG 713 HB3 0.01 -0.09 0.11 -0.04 1.80 1.79 1yaeE1 ARG 713 HG2 0.09 -0.09 0.06 -0.04 1.67 1.69 1yaeE1 ARG 713 HG3 0.07 0.03 0.11 -0.04 1.67 1.84 1yaeE1 ARG 713 HD2 0.06 -0.02 -0.04 -0.04 3.22 3.17 1yaeE1 ARG 713 HD3 0.09 -0.07 0.01 -0.04 3.22 3.21 1yaeE1 GLN 714 H -0.01 0.13 -0.08 -0.55 8.47 7.96 1yaeE1 GLN 714 HA 0.03 0.14 0.41 -0.75 4.36 4.17 1yaeE1 GLN 714 HB2 -0.00 -0.02 0.10 -0.04 2.15 2.18 1yaeE1 GLN 714 HB3 0.00 0.05 0.00 -0.04 2.02 2.03 1yaeE1 GLN 714 HG2 0.01 -0.01 0.02 -0.04 2.40 2.38 1yaeE1 GLN 714 HG3 0.01 0.02 0.06 -0.04 2.39 2.45 1yaeE1 GLN 714 HE21 0.04 -0.05 -0.08 -0.04 6.97 6.84 1yaeE1 GLN 714 HE22 0.03 0.05 -0.01 -0.04 7.69 7.72 1yaeE1 SER 715 H -0.00 0.17 -0.27 -0.55 8.46 7.81 1yaeE1 SER 715 HA 0.00 0.15 0.76 -0.75 4.49 4.65 1yaeE1 SER 715 HB2 0.00 0.01 0.04 -0.04 3.95 3.96 1yaeE1 SER 715 HB3 -0.01 -0.06 0.02 -0.04 3.93 3.83 1yaeE1 VAL 716 H 0.05 0.34 0.01 -0.55 8.24 8.10 1yaeE1 VAL 716 HA 0.21 0.18 0.75 -0.75 4.13 4.51 1yaeE1 VAL 716 HB 0.07 0.12 0.11 -0.04 2.12 2.38 1yaeE1 VAL 716 HG13 0.20 -0.06 -0.02 -0.04 0.97 1.05 1yaeE1 VAL 716 HG23 0.22 -0.02 -0.11 -0.04 0.95 1.00 1yaeE1 LEU 717 H 0.11 0.38 0.17 -0.55 8.37 8.48 1yaeE1 LEU 717 HA 0.22 -0.03 0.61 -0.75 4.35 4.40 1yaeE1 LEU 717 HB2 0.12 0.13 0.19 -0.04 1.64 2.04 1yaeE1 LEU 717 HB3 0.16 -0.12 0.11 -0.04 1.64 1.75 1yaeE1 LEU 717 HG 0.14 0.17 0.18 -0.04 1.64 2.09 1yaeE1 LEU 717 HD13 0.22 -0.05 0.02 -0.04 0.93 1.08 1yaeE1 LEU 717 HD23 0.24 -0.04 -0.03 -0.04 0.89 1.02 1yaeE1 VAL 718 H 0.21 0.38 0.28 -0.55 8.24 8.56 1yaeE1 VAL 718 HA 0.02 0.25 0.65 -0.75 4.13 4.30 1yaeE1 VAL 718 HB 0.02 0.19 -0.08 -0.04 2.12 2.20 1yaeE1 VAL 718 HG13 0.03 -0.11 -0.23 -0.04 0.97 0.62 1yaeE1 VAL 718 HG23 -0.14 -0.02 -0.20 -0.04 0.95 0.54 1yaeE1 LYS 719 H 0.02 0.14 0.16 -0.55 8.42 8.19 1yaeE1 LYS 719 HA 0.07 0.19 0.82 -0.75 4.32 4.65 1yaeE1 LYS 719 HB2 0.03 -0.00 0.10 -0.04 1.87 1.95 1yaeE1 LYS 719 HB3 0.05 0.01 0.10 -0.04 1.79 1.91 1yaeE1 LYS 719 HG2 0.03 0.03 0.00 -0.04 1.46 1.49 1yaeE1 LYS 719 HG3 0.05 0.02 -0.07 -0.04 1.46 1.42 1yaeE1 LYS 719 HD2 0.03 -0.18 -0.08 -0.04 1.69 1.42 1yaeE1 LYS 719 HD3 0.02 0.03 0.00 -0.04 1.68 1.68 1yaeE1 LYS 719 HE2 0.02 0.13 -0.01 -0.04 2.99 3.09 1yaeE1 LYS 719 HE3 0.03 -0.04 -0.03 -0.04 2.99 2.91 1yaeE1 SER 720 H 0.04 0.17 0.09 -0.55 8.46 8.21 1yaeE1 SER 720 HA 0.10 0.18 0.68 -0.75 4.49 4.69 1yaeE1 SER 720 HB2 0.08 0.01 0.14 -0.04 3.95 4.13 1yaeE1 SER 720 HB3 0.06 0.20 -0.26 -0.04 3.93 3.90 1yaeE1 ASN 721 H 0.13 0.23 0.17 -0.55 8.53 8.52 1yaeE1 ASN 721 HA 0.31 0.08 0.41 -0.75 4.76 4.81 1yaeE1 ASN 721 HB2 0.16 0.00 0.22 -0.04 2.88 3.22 1yaeE1 ASN 721 HB3 0.16 0.11 0.05 -0.04 2.79 3.06 1yaeE1 ASN 721 HD21 0.21 -0.05 0.03 -0.04 7.03 7.18 1yaeE1 ASN 721 HD22 0.19 0.06 0.06 -0.04 7.74 8.00 1yaeE1 GLU 722 H 0.07 0.11 -0.05 -0.55 8.60 8.18 1yaeE1 GLU 722 HA 0.04 0.12 0.33 -0.75 4.29 4.02 1yaeE1 GLU 722 HB2 0.02 0.08 -0.06 -0.04 2.09 2.09 1yaeE1 GLU 722 HB3 0.04 0.11 0.07 -0.04 1.99 2.17 1yaeE1 GLU 722 HG2 0.06 -0.17 0.10 -0.04 2.34 2.29 1yaeE1 GLU 722 HG3 0.05 0.11 0.04 -0.04 2.34 2.50 1yaeE1 GLU 723 H -0.02 -0.02 -0.36 -0.55 8.60 7.66 1yaeE1 GLU 723 HA -0.07 0.13 0.39 -0.75 4.29 3.99 1yaeE1 GLU 723 HB2 -0.02 -0.10 0.09 -0.04 2.09 2.01 1yaeE1 GLU 723 HB3 -0.08 -0.05 0.05 -0.04 1.99 1.87 1yaeE1 GLU 723 HG2 -0.08 0.10 0.04 -0.04 2.34 2.36 1yaeE1 GLU 723 HG3 -0.03 0.03 0.02 -0.04 2.34 2.32 1yaeE1 GLY 724 H -0.28 0.37 -0.16 -0.55 8.43 7.82 1yaeE1 GLY 724 HA2 -0.70 0.10 0.34 -0.51 4.01 3.24 1yaeE1 GLY 724 HA3 -1.74 -0.00 0.24 -0.51 4.01 2.00 1yaeE1 ILE 725 H -0.17 0.54 -0.04 -0.55 8.25 8.04 1yaeE1 ILE 725 HA 0.05 0.04 0.33 -0.75 4.18 3.84 1yaeE1 ILE 725 HB 0.01 0.07 0.16 -0.04 1.89 2.09 1yaeE1 ILE 725 HG12 0.15 0.00 -0.01 -0.04 1.49 1.59 1yaeE1 ILE 725 HG13 0.13 0.05 0.06 -0.04 1.21 1.41 1yaeE1 ILE 725 HG23 0.05 0.01 -0.10 -0.04 0.93 0.84 1yaeE1 ILE 725 HD13 0.11 -0.05 -0.18 -0.04 0.88 0.72 1yaeE1 GLN 726 H -0.07 0.56 -0.10 -0.55 8.47 8.31 1yaeE1 GLN 726 HA -0.03 0.06 0.51 -0.75 4.36 4.15 1yaeE1 GLN 726 HB2 -0.03 0.01 0.11 -0.04 2.15 2.21 1yaeE1 GLN 726 HB3 -0.02 -0.03 0.07 -0.04 2.02 1.99 1yaeE1 GLN 726 HG2 -0.03 -0.06 -0.01 -0.04 2.40 2.26 1yaeE1 GLN 726 HG3 -0.06 0.09 0.08 -0.04 2.39 2.45 1yaeE1 GLN 726 HE21 -0.04 -0.00 -0.07 -0.04 6.97 6.82 1yaeE1 GLN 726 HE22 -0.07 0.03 -0.06 -0.04 7.69 7.55 1yaeE1 ARG 727 H -0.17 0.38 -0.37 -0.55 8.46 7.74 1yaeE1 ARG 727 HA -0.14 0.03 0.62 -0.75 4.34 4.10 1yaeE1 ARG 727 HB2 -0.32 0.22 0.14 -0.04 1.90 1.90 1yaeE1 ARG 727 HB3 -0.67 0.01 -0.04 -0.04 1.80 1.06 1yaeE1 ARG 727 HG2 -0.34 0.00 0.04 -0.04 1.67 1.33 1yaeE1 ARG 727 HG3 -0.18 -0.04 0.02 -0.04 1.67 1.43 1yaeE1 ARG 727 HD2 -0.16 -0.04 -0.04 -0.04 3.22 2.94 1yaeE1 ARG 727 HD3 -0.27 -0.08 -0.09 -0.04 3.22 2.74 1yaeE1 VAL 728 H -0.02 0.38 -0.25 -0.55 8.24 7.79 1yaeE1 VAL 728 HA 0.23 0.11 0.69 -0.75 4.13 4.41 1yaeE1 VAL 728 HB 0.10 0.10 0.15 -0.04 2.12 2.44 1yaeE1 VAL 728 HG13 0.10 0.02 -0.12 -0.04 0.97 0.93 1yaeE1 VAL 728 HG23 0.36 0.05 -0.06 -0.04 0.95 1.27 1yaeE1 LEU 729 H 0.00 0.36 0.02 -0.55 8.37 8.21 1yaeE1 LEU 729 HA -0.02 0.05 0.39 -0.75 4.35 4.02 1yaeE1 LEU 729 HB2 -0.01 0.04 0.13 -0.04 1.64 1.76 1yaeE1 LEU 729 HB3 -0.01 -0.03 0.05 -0.04 1.64 1.61 1yaeE1 LEU 729 HG 0.01 0.10 0.04 -0.04 1.64 1.76 1yaeE1 LEU 729 HD13 0.00 -0.05 -0.12 -0.04 0.93 0.73 1yaeE1 LEU 729 HD23 -0.00 -0.01 -0.05 -0.04 0.89 0.78 1yaeE1 THR 730 H -0.02 0.08 -0.47 -0.55 8.28 7.32 1yaeE1 THR 730 HA -0.02 0.07 0.55 -0.75 4.39 4.25 1yaeE1 THR 730 HB -0.04 0.43 0.20 -0.04 4.32 4.87 1yaeE1 THR 730 HG23 -0.05 -0.04 -0.11 -0.04 1.22 0.98 1yaeE1 SER 731 H -0.00 0.23 -0.17 -0.55 8.46 7.97 1yaeE1 SER 731 HA 0.02 0.11 0.72 -0.75 4.49 4.58 1yaeE1 SER 731 HB2 0.01 -0.04 0.05 -0.04 3.95 3.92 1yaeE1 SER 731 HB3 -0.03 0.11 0.12 -0.04 3.93 4.08 1yaeE1 ASP 732 H 0.10 0.10 0.10 -0.55 8.40 8.15 1yaeE1 ASP 732 HA 0.09 0.28 0.98 -0.75 4.63 5.23 1yaeE1 ASP 732 HB2 0.07 0.03 0.07 -0.04 2.71 2.84 1yaeE1 ASP 732 HB3 0.12 -0.05 0.22 -0.04 2.70 2.95 1yaeE1 TYR 733 H 0.26 0.35 0.02 -0.55 8.29 8.38 1yaeE1 TYR 733 HA 0.19 0.39 0.75 -0.75 4.56 5.14 1yaeE1 TYR 733 HB2 0.09 -0.07 -0.27 -0.04 3.06 2.77 1yaeE1 TYR 733 HB3 0.10 0.06 -0.03 -0.04 2.98 3.06 1yaeE1 TYR 733 HD2 0.12 -0.03 -0.35 -0.04 7.15 6.85 1yaeE1 TYR 733 HE2 0.18 -0.08 -0.20 -0.04 6.85 6.71 1yaeE1 ALA 734 H -0.13 0.78 0.37 -0.55 8.40 8.88 1yaeE1 ALA 734 HA 0.29 0.28 0.96 -0.75 4.34 5.11 1yaeE1 ALA 734 HB3 -0.12 -0.02 0.02 -0.04 1.41 1.25 1yaeE1 PHE 735 H 0.31 0.65 0.30 -0.55 8.34 9.05 1yaeE1 PHE 735 HA 0.07 0.18 0.91 -0.75 4.62 5.02 1yaeE1 PHE 735 HB2 0.40 0.14 -0.09 -0.04 3.15 3.56 1yaeE1 PHE 735 HB3 0.19 -0.03 0.10 -0.04 3.06 3.27 1yaeE1 PHE 735 HD2 0.26 0.11 -0.11 -0.04 7.28 7.50 1yaeE1 PHE 735 HE2 0.15 -0.11 -0.16 -0.04 7.38 7.22 1yaeE1 PHE 735 HZ 0.11 -0.15 -0.15 -0.04 7.32 7.10 1yaeE1 LEU 736 H -0.04 0.79 0.35 -0.55 8.37 8.92 1yaeE1 LEU 736 HA -0.12 0.34 0.79 -0.75 4.35 4.60 1yaeE1 LEU 736 HB2 -0.01 -0.05 0.09 -0.04 1.64 1.64 1yaeE1 LEU 736 HB3 0.09 -0.12 0.01 -0.04 1.64 1.58 1yaeE1 LEU 736 HG -0.04 0.11 -0.05 -0.04 1.64 1.62 1yaeE1 LEU 736 HD13 -0.25 -0.03 -0.18 -0.04 0.93 0.43 1yaeE1 LEU 736 HD23 -0.02 0.01 -0.15 -0.04 0.89 0.69 1yaeE1 MET 737 H -0.22 0.59 0.28 -0.55 8.47 8.58 1yaeE1 MET 737 HA -0.28 0.07 0.92 -0.75 4.52 4.47 1yaeE1 MET 737 HB2 -0.05 -0.13 0.05 -0.04 2.15 1.98 1yaeE1 MET 737 HB3 -0.91 0.03 -0.24 -0.04 2.03 0.87 1yaeE1 MET 737 HG2 -0.07 0.19 -0.12 -0.04 2.63 2.59 1yaeE1 MET 737 HG3 0.02 -0.03 -0.35 -0.04 2.56 2.16 1yaeE1 MET 737 HE3 0.21 0.01 -0.30 -0.04 2.10 1.98 1yaeE1 GLU 738 H -0.01 0.11 0.12 -0.55 8.60 8.28 1yaeE1 GLU 738 HA -0.06 0.12 0.37 -0.75 4.29 3.97 1yaeE1 GLU 738 HB2 0.12 0.01 0.14 -0.04 2.09 2.32 1yaeE1 GLU 738 HB3 0.03 -0.04 -0.00 -0.04 1.99 1.94 1yaeE1 GLU 738 HG2 -0.05 0.02 -0.13 -0.04 2.34 2.13 1yaeE1 GLU 738 HG3 -0.02 -0.03 0.01 -0.04 2.34 2.26 1yaeE1 SER 739 H -0.05 0.80 0.39 -0.55 8.46 9.05 1yaeE1 SER 739 HA 0.03 0.12 0.31 -0.75 4.49 4.20 1yaeE1 SER 739 HB2 -0.02 0.08 0.00 -0.04 3.95 3.97 1yaeE1 SER 739 HB3 -0.04 0.15 0.07 -0.04 3.93 4.07 1yaeE1 THR 740 H 0.03 -0.04 -0.23 -0.55 8.28 7.48 1yaeE1 THR 740 HA 0.10 0.16 0.39 -0.75 4.39 4.29 1yaeE1 THR 740 HB -0.05 -0.03 0.04 -0.04 4.32 4.24 1yaeE1 THR 740 HG23 0.28 -0.02 -0.10 -0.04 1.22 1.34 1yaeE1 THR 741 H 0.27 0.16 -0.17 -0.55 8.28 7.99 1yaeE1 THR 741 HA 0.40 0.18 0.59 -0.75 4.39 4.80 1yaeE1 THR 741 HB 0.24 0.01 -0.03 -0.04 4.32 4.51 1yaeE1 THR 741 HG23 0.33 0.01 0.05 -0.04 1.22 1.57 1yaeE1 ILE 742 H 0.18 0.36 -0.20 -0.55 8.25 8.04 1yaeE1 ILE 742 HA 0.16 0.03 0.43 -0.75 4.18 4.04 1yaeE1 ILE 742 HB 0.10 0.09 0.13 -0.04 1.89 2.17 1yaeE1 ILE 742 HG12 0.10 0.03 -0.17 -0.04 1.49 1.42 1yaeE1 ILE 742 HG13 0.09 -0.10 -0.31 -0.04 1.21 0.85 1yaeE1 ILE 742 HG23 0.09 0.02 -0.21 -0.04 0.93 0.79 1yaeE1 ILE 742 HD13 0.02 0.01 -0.33 -0.04 0.88 0.54 1yaeE1 GLU 743 H 0.21 0.67 -0.01 -0.55 8.60 8.91 1yaeE1 GLU 743 HA 0.16 0.01 0.31 -0.75 4.29 4.02 1yaeE1 GLU 743 HB2 0.14 -0.01 0.10 -0.04 2.09 2.28 1yaeE1 GLU 743 HB3 0.38 0.13 0.03 -0.04 1.99 2.49 1yaeE1 GLU 743 HG2 0.28 0.07 -0.06 -0.04 2.34 2.59 1yaeE1 GLU 743 HG3 0.11 -0.02 0.04 -0.04 2.34 2.43 1yaeE1 PHE 744 H 0.44 0.09 -0.72 -0.55 8.34 7.61 1yaeE1 PHE 744 HA 0.01 0.23 0.65 -0.75 4.62 4.76 1yaeE1 PHE 744 HB2 -0.76 -0.02 0.09 -0.04 3.15 2.41 1yaeE1 PHE 744 HB3 -0.12 0.02 0.14 -0.04 3.06 3.06 1yaeE1 PHE 744 HD2 -0.43 -0.02 0.01 -0.04 7.28 6.80 1yaeE1 PHE 744 HE2 -0.15 0.08 0.00 -0.04 7.38 7.27 1yaeE1 PHE 744 HZ -0.10 -0.04 -0.01 -0.04 7.32 7.13 1yaeE1 VAL 745 H 0.15 0.38 0.06 -0.55 8.24 8.28 1yaeE1 VAL 745 HA -0.19 0.04 0.46 -0.75 4.13 3.69 1yaeE1 VAL 745 HB 0.13 0.10 0.20 -0.04 2.12 2.51 1yaeE1 VAL 745 HG13 0.08 -0.00 -0.12 -0.04 0.97 0.88 1yaeE1 VAL 745 HG23 0.07 -0.03 0.02 -0.04 0.95 0.97 1yaeE1 THR 746 H 0.05 0.62 -0.14 -0.55 8.28 8.26 1yaeE1 THR 746 HA 0.02 0.13 0.37 -0.75 4.39 4.16 1yaeE1 THR 746 HB 0.07 0.06 0.00 -0.04 4.32 4.41 1yaeE1 THR 746 HG23 0.04 0.01 -0.15 -0.04 1.22 1.07 1yaeE1 GLN 747 H -0.04 0.32 -0.35 -0.55 8.47 7.85 1yaeE1 GLN 747 HA -0.02 0.09 0.58 -0.75 4.36 4.25 1yaeE1 GLN 747 HB2 -0.05 0.26 0.05 -0.04 2.15 2.37 1yaeE1 GLN 747 HB3 -0.01 -0.20 0.18 -0.04 2.02 1.95 1yaeE1 GLN 747 HG2 0.04 -0.10 0.00 -0.04 2.40 2.30 1yaeE1 GLN 747 HG3 0.06 -0.04 0.02 -0.04 2.39 2.39 1yaeE1 GLN 747 HE21 0.16 -0.08 -0.21 -0.04 6.97 6.80 1yaeE1 GLN 747 HE22 0.06 -0.18 0.00 -0.04 7.69 7.53 1yaeE1 ARG 748 H -0.12 0.27 -0.59 -0.55 8.46 7.47 1yaeE1 ARG 748 HA -0.13 0.15 0.92 -0.75 4.34 4.53 1yaeE1 ARG 748 HB2 -0.27 -0.05 0.05 -0.04 1.90 1.60 1yaeE1 ARG 748 HB3 -0.22 -0.09 0.11 -0.04 1.80 1.56 1yaeE1 ARG 748 HG2 -0.42 -0.06 -0.59 -0.04 1.67 0.56 1yaeE1 ARG 748 HG3 -0.97 0.23 -0.01 -0.04 1.67 0.88 1yaeE1 ARG 748 HD2 -1.53 -0.06 -0.04 -0.04 3.22 1.55 1yaeE1 ARG 748 HD3 -0.37 -0.14 -0.00 -0.04 3.22 2.67 1yaeE1 ASN 749 H -0.07 0.45 0.13 -0.55 8.53 8.50 1yaeE1 ASN 749 HA -0.03 0.08 0.86 -0.75 4.76 4.91 1yaeE1 ASN 749 HB2 -0.03 -0.00 -0.01 -0.04 2.88 2.80 1yaeE1 ASN 749 HB3 -0.02 0.10 0.17 -0.04 2.79 3.00 1yaeE1 ASN 749 HD21 -0.00 0.02 -0.02 -0.04 7.03 6.98 1yaeE1 ASN 749 HD22 -0.00 0.00 -0.01 -0.04 7.74 7.69 1yaeE1 CYS 750 H -0.01 0.14 0.12 -0.55 8.50 8.20 1yaeE1 CYS 750 HA -0.01 0.37 0.62 -0.75 4.58 4.81 1yaeE1 CYS 750 HB2 -0.01 -0.01 0.05 -0.04 2.97 2.96 1yaeE1 CYS 750 HB3 -0.01 -0.01 0.08 -0.04 2.97 2.99 1yaeE1 ASN 751 H -0.00 0.01 -0.24 -0.55 8.53 7.75 1yaeE1 ASN 751 HA -0.00 0.22 0.88 -0.75 4.76 5.11 1yaeE1 ASN 751 HB2 -0.01 -0.00 0.01 -0.04 2.88 2.83 1yaeE1 ASN 751 HB3 -0.02 0.03 0.17 -0.04 2.79 2.93 1yaeE1 ASN 751 HD21 -0.01 -0.01 -0.09 -0.04 7.03 6.88 1yaeE1 ASN 751 HD22 -0.00 0.16 -0.22 -0.04 7.74 7.64 1yaeE1 LEU 752 H 0.01 0.26 -0.14 -0.55 8.37 7.95 1yaeE1 LEU 752 HA 0.03 0.30 0.93 -0.75 4.35 4.86 1yaeE1 LEU 752 HB2 0.03 0.09 0.04 -0.04 1.64 1.77 1yaeE1 LEU 752 HB3 0.07 -0.04 -0.04 -0.04 1.64 1.58 1yaeE1 LEU 752 HG 0.02 -0.11 -0.17 -0.04 1.64 1.34 1yaeE1 LEU 752 HD13 0.05 -0.01 -0.07 -0.04 0.93 0.86 1yaeE1 LEU 752 HD23 0.04 0.03 -0.19 -0.04 0.89 0.73 1yaeE1 THR 753 H 0.08 0.92 0.35 -0.55 8.28 9.08 1yaeE1 THR 753 HA 0.06 0.12 0.66 -0.75 4.39 4.47 1yaeE1 THR 753 HB 0.07 0.01 -0.14 -0.04 4.32 4.22 1yaeE1 THR 753 HG23 0.05 0.07 0.08 -0.04 1.22 1.37 1yaeE1 GLN 754 H 0.06 0.13 0.15 -0.55 8.47 8.25 1yaeE1 GLN 754 HA 0.07 0.39 1.00 -0.75 4.36 5.07 1yaeE1 GLN 754 HB2 0.05 -0.09 0.07 -0.04 2.15 2.13 1yaeE1 GLN 754 HB3 0.04 -0.01 0.10 -0.04 2.02 2.10 1yaeE1 GLN 754 HG2 0.02 0.14 -0.04 -0.04 2.40 2.48 1yaeE1 GLN 754 HG3 0.03 -0.12 0.01 -0.04 2.39 2.27 1yaeE1 GLN 754 HE21 -0.01 -0.18 -0.05 -0.04 6.97 6.68 1yaeE1 GLN 754 HE22 -0.01 0.13 -0.11 -0.04 7.69 7.66 1yaeE1 ILE 755 H 0.04 0.43 0.22 -0.55 8.25 8.39 1yaeE1 ILE 755 HA 0.02 0.17 1.07 -0.75 4.18 4.68 1yaeE1 ILE 755 HB -0.04 -0.08 -0.03 -0.04 1.89 1.70 1yaeE1 ILE 755 HG12 0.10 -0.04 -0.41 -0.04 1.49 1.10 1yaeE1 ILE 755 HG13 0.05 0.04 -0.16 -0.04 1.21 1.09 1yaeE1 ILE 755 HG23 -0.03 0.10 0.02 -0.04 0.93 0.98 1yaeE1 ILE 755 HD13 0.08 0.07 -0.16 -0.04 0.88 0.83 1yaeE1 GLY 756 H -0.00 0.10 0.15 -0.55 8.43 8.13 1yaeE1 GLY 756 HA2 -0.01 -0.01 0.38 -0.51 4.01 3.86 1yaeE1 GLY 756 HA3 -0.02 0.05 0.58 -0.51 4.01 4.11 1yaeE1 GLY 757 H -0.01 0.03 0.08 -0.55 8.43 7.98 1yaeE1 GLY 757 HA2 -0.02 0.18 0.70 -0.51 4.01 4.36 1yaeE1 GLY 757 HA3 -0.02 -0.04 0.39 -0.51 4.01 3.83 1yaeE1 LEU 758 H -0.04 0.11 0.15 -0.55 8.37 8.04 1yaeE1 LEU 758 HA -0.09 0.29 0.68 -0.75 4.35 4.47 1yaeE1 LEU 758 HB2 -0.08 0.01 0.07 -0.04 1.64 1.60 1yaeE1 LEU 758 HB3 -0.12 0.01 0.07 -0.04 1.64 1.55 1yaeE1 LEU 758 HG -0.06 -0.03 -0.08 -0.04 1.64 1.43 1yaeE1 LEU 758 HD13 -0.07 0.02 -0.03 -0.04 0.93 0.80 1yaeE1 LEU 758 HD23 -0.10 0.02 -0.12 -0.04 0.89 0.65 1yaeE1 ILE 759 H -0.19 0.46 0.31 -0.55 8.25 8.28 1yaeE1 ILE 759 HA -0.08 0.16 0.73 -0.75 4.18 4.24 1yaeE1 ILE 759 HB -0.30 0.03 0.04 -0.04 1.89 1.62 1yaeE1 ILE 759 HG12 0.07 -0.04 -0.01 -0.04 1.49 1.47 1yaeE1 ILE 759 HG13 -0.03 0.06 -0.24 -0.04 1.21 0.95 1yaeE1 ILE 759 HG23 -0.85 -0.02 -0.08 -0.04 0.93 -0.05 1yaeE1 ILE 759 HD13 0.02 -0.01 -0.15 -0.04 0.88 0.70 1yaeE1 ASP 760 H -0.29 0.10 0.18 -0.55 8.40 7.85 1yaeE1 ASP 760 HA -0.18 0.17 0.24 -0.75 4.63 4.10 1yaeE1 ASP 760 HB2 -0.24 0.01 0.19 -0.04 2.71 2.62 1yaeE1 ASP 760 HB3 -0.68 0.21 0.18 -0.04 2.70 2.38 1yaeE1 SER 761 H -0.13 0.26 0.17 -0.55 8.46 8.21 1yaeE1 SER 761 HA -0.14 0.20 0.97 -0.75 4.49 4.76 1yaeE1 SER 761 HB2 -0.08 0.00 0.00 -0.04 3.95 3.83 1yaeE1 SER 761 HB3 -0.08 0.03 0.15 -0.04 3.93 3.99 1yaeE1 LYS 762 H -0.18 0.34 0.25 -0.55 8.42 8.27 1yaeE1 LYS 762 HA -0.15 0.33 1.08 -0.75 4.32 4.83 1yaeE1 LYS 762 HB2 -0.21 -0.09 -0.26 -0.04 1.87 1.27 1yaeE1 LYS 762 HB3 -0.26 -0.20 -0.05 -0.04 1.79 1.24 1yaeE1 LYS 762 HG2 -0.13 -0.13 -0.19 -0.04 1.46 0.97 1yaeE1 LYS 762 HG3 -0.14 0.23 -0.10 -0.04 1.46 1.41 1yaeE1 LYS 762 HD2 -0.09 0.06 -0.12 -0.04 1.69 1.50 1yaeE1 LYS 762 HD3 -0.17 0.03 -0.24 -0.04 1.68 1.26 1yaeE1 LYS 762 HE2 -0.10 -0.08 -0.22 -0.04 2.99 2.54 1yaeE1 LYS 762 HE3 -0.21 0.06 -0.19 -0.04 2.99 2.60 1yaeE1 GLY 763 H -0.31 -0.25 0.18 -0.55 8.43 7.51 1yaeE1 GLY 763 HA2 -0.34 0.28 0.78 -0.51 4.01 4.22 1yaeE1 GLY 763 HA3 -0.23 0.19 0.72 -0.51 4.01 4.18 1yaeE1 TYR 764 H -0.48 0.36 0.26 -0.55 8.29 7.88 1yaeE1 TYR 764 HA -0.31 0.18 0.81 -0.75 4.56 4.49 1yaeE1 TYR 764 HB2 -0.92 -0.08 0.02 -0.04 3.06 2.04 1yaeE1 TYR 764 HB3 -0.33 0.14 -0.00 -0.04 2.98 2.75 1yaeE1 TYR 764 HD2 -0.15 0.07 -0.33 -0.04 7.15 6.70 1yaeE1 TYR 764 HE2 0.01 -0.00 -0.15 -0.04 6.85 6.66 1yaeE1 GLY 765 H -0.02 0.47 0.21 -0.55 8.43 8.55 1yaeE1 GLY 765 HA2 0.25 0.04 0.67 -0.51 4.01 4.46 1yaeE1 GLY 765 HA3 0.09 0.23 0.02 -0.51 4.01 3.84 1yaeE1 VAL 766 H 0.33 0.18 0.05 -0.55 8.24 8.24 1yaeE1 VAL 766 HA 0.12 0.12 0.57 -0.75 4.13 4.19 1yaeE1 VAL 766 HB 0.05 -0.05 0.12 -0.04 2.12 2.20 1yaeE1 VAL 766 HG13 -0.08 0.03 -0.20 -0.04 0.97 0.68 1yaeE1 VAL 766 HG23 -0.11 -0.00 -0.01 -0.04 0.95 0.79 1yaeE1 GLY 767 H 0.05 0.48 0.43 -0.55 8.43 8.85 1yaeE1 GLY 767 HA2 -0.31 0.18 0.55 -0.51 4.01 3.92 1yaeE1 GLY 767 HA3 -0.19 -0.04 0.35 -0.51 4.01 3.62 1yaeE1 THR 768 H -0.33 0.40 0.24 -0.55 8.28 8.05 1yaeE1 THR 768 HA -0.14 0.30 0.80 -0.75 4.39 4.60 1yaeE1 THR 768 HB -0.11 0.05 -0.18 -0.04 4.32 4.04 1yaeE1 THR 768 HG23 -0.08 -0.01 -0.16 -0.04 1.22 0.93 1yaeE1 PRO 769 HA -0.23 -0.04 0.41 -0.51 4.44 4.08 1yaeE1 PRO 769 HB2 -0.32 0.05 -0.03 -0.04 2.28 1.94 1yaeE1 PRO 769 HB3 -0.54 0.17 0.09 -0.04 2.02 1.70 1yaeE1 PRO 769 HG2 -0.27 0.02 0.18 -0.04 2.03 1.92 1yaeE1 PRO 769 HG3 -0.26 0.15 0.18 -0.04 2.03 2.06 1yaeE1 PRO 769 HD2 -0.11 0.00 0.24 -0.04 3.68 3.78 1yaeE1 PRO 769 HD3 -0.15 0.26 0.20 -0.04 3.65 3.92 1yaeE1 MET 770 H -0.16 0.20 0.22 -0.55 8.47 8.18 1yaeE1 MET 770 HA -0.11 -0.13 0.28 -0.75 4.52 3.80 1yaeE1 MET 770 HB2 -0.11 0.33 0.12 -0.04 2.15 2.45 1yaeE1 MET 770 HB3 -0.06 -0.00 0.17 -0.04 2.03 2.10 1yaeE1 MET 770 HG2 -0.05 0.03 -0.03 -0.04 2.63 2.54 1yaeE1 MET 770 HG3 -0.04 -0.03 -0.14 -0.04 2.56 2.31 1yaeE1 MET 770 HE3 -0.04 -0.02 -0.12 -0.04 2.10 1.89 1yaeE1 GLY 771 H -0.07 -0.03 0.13 -0.55 8.43 7.92 1yaeE1 GLY 771 HA2 -0.05 -0.12 0.42 -0.51 4.01 3.75 1yaeE1 GLY 771 HA3 -0.04 0.05 0.41 -0.51 4.01 3.91 1yaeE1 SER 772 H -0.06 0.09 0.16 -0.55 8.46 8.11 1yaeE1 SER 772 HA -0.11 0.27 0.78 -0.75 4.49 4.67 1yaeE1 SER 772 HB2 -0.10 0.23 -0.04 -0.04 3.95 4.01 1yaeE1 SER 772 HB3 -0.07 -0.01 -0.04 -0.04 3.93 3.76 1yaeE1 PRO 773 HA -0.12 0.07 0.36 -0.51 4.44 4.23 1yaeE1 PRO 773 HB2 -0.29 0.05 0.07 -0.04 2.28 2.06 1yaeE1 PRO 773 HB3 -0.18 0.05 0.11 -0.04 2.02 1.96 1yaeE1 PRO 773 HG2 -0.88 0.03 0.01 -0.04 2.03 1.14 1yaeE1 PRO 773 HG3 -0.31 0.08 0.07 -0.04 2.03 1.83 1yaeE1 PRO 773 HD2 -0.28 0.16 0.23 -0.04 3.68 3.75 1yaeE1 PRO 773 HD3 -0.17 0.19 0.16 -0.04 3.65 3.79 1yaeE1 TYR 774 H -0.11 0.06 -0.71 -0.55 8.29 6.98 1yaeE1 TYR 774 HA -0.07 0.21 0.59 -0.75 4.56 4.54 1yaeE1 TYR 774 HB2 -0.12 0.05 -0.01 -0.04 3.06 2.94 1yaeE1 TYR 774 HB3 -0.15 -0.01 -0.09 -0.04 2.98 2.69 1yaeE1 TYR 774 HD2 -0.10 0.05 -0.05 -0.04 7.15 7.01 1yaeE1 TYR 774 HE2 -0.06 0.04 -0.04 -0.04 6.85 6.76 1yaeE1 ARG 775 H 0.02 0.24 -0.03 -0.55 8.46 8.14 1yaeE1 ARG 775 HA 0.01 0.05 0.24 -0.75 4.34 3.89 1yaeE1 ARG 775 HB2 -0.01 0.08 -0.02 -0.04 1.90 1.90 1yaeE1 ARG 775 HB3 -0.01 0.05 0.12 -0.04 1.80 1.93 1yaeE1 ARG 775 HG2 0.01 0.00 -0.20 -0.04 1.67 1.44 1yaeE1 ARG 775 HG3 0.03 -0.14 -0.17 -0.04 1.67 1.34 1yaeE1 ARG 775 HD2 0.05 0.22 -1.00 -0.04 3.22 2.45 1yaeE1 ARG 775 HD3 -0.00 -0.03 -0.43 -0.04 3.22 2.71 1yaeE1 ASP 776 H 0.00 0.21 -0.13 -0.55 8.40 7.93 1yaeE1 ASP 776 HA 0.02 -0.00 0.28 -0.75 4.63 4.17 1yaeE1 ASP 776 HB2 0.00 0.08 0.02 -0.04 2.71 2.77 1yaeE1 ASP 776 HB3 0.01 0.04 0.00 -0.04 2.70 2.71 1yaeE1 LYS 777 H 0.03 0.23 -0.34 -0.55 8.42 7.79 1yaeE1 LYS 777 HA 0.03 0.05 0.50 -0.75 4.32 4.14 1yaeE1 LYS 777 HB2 0.06 0.17 0.14 -0.04 1.87 2.20 1yaeE1 LYS 777 HB3 0.06 -0.02 0.02 -0.04 1.79 1.81 1yaeE1 LYS 777 HG2 0.06 0.01 0.04 -0.04 1.46 1.54 1yaeE1 LYS 777 HG3 0.04 -0.02 0.04 -0.04 1.46 1.48 1yaeE1 LYS 777 HD2 0.02 -0.12 0.02 -0.04 1.69 1.57 1yaeE1 LYS 777 HD3 0.07 0.08 0.11 -0.04 1.68 1.89 1yaeE1 LYS 777 HE2 0.02 0.04 0.03 -0.04 2.99 3.03 1yaeE1 LYS 777 HE3 0.04 0.00 -0.02 -0.04 2.99 2.98 1yaeE1 ILE 778 H 0.03 0.47 -0.04 -0.55 8.25 8.16 1yaeE1 ILE 778 HA 0.03 0.01 0.43 -0.75 4.18 3.89 1yaeE1 ILE 778 HB 0.00 0.14 0.17 -0.04 1.89 2.16 1yaeE1 ILE 778 HG12 -0.04 -0.05 -0.03 -0.04 1.49 1.32 1yaeE1 ILE 778 HG13 -0.04 0.02 -0.04 -0.04 1.21 1.12 1yaeE1 ILE 778 HG23 0.00 -0.03 -0.13 -0.04 0.93 0.73 1yaeE1 ILE 778 HD13 -0.16 -0.01 -0.17 -0.04 0.88 0.50 1yaeE1 THR 779 H 0.03 0.71 -0.01 -0.55 8.28 8.46 1yaeE1 THR 779 HA 0.05 -0.05 0.47 -0.75 4.39 4.10 1yaeE1 THR 779 HB 0.03 0.23 0.19 -0.04 4.32 4.72 1yaeE1 THR 779 HG23 0.02 0.00 -0.07 -0.04 1.22 1.13 1yaeE1 ILE 780 H 0.03 0.55 -0.04 -0.55 8.25 8.24 1yaeE1 ILE 780 HA 0.02 -0.03 0.42 -0.75 4.18 3.83 1yaeE1 ILE 780 HB 0.03 0.21 0.19 -0.04 1.89 2.28 1yaeE1 ILE 780 HG12 0.02 -0.08 0.07 -0.04 1.49 1.46 1yaeE1 ILE 780 HG13 0.02 0.24 0.16 -0.04 1.21 1.59 1yaeE1 ILE 780 HG23 0.02 -0.02 -0.08 -0.04 0.93 0.81 1yaeE1 ILE 780 HD13 0.02 -0.01 -0.02 -0.04 0.88 0.83 1yaeE1 ALA 781 H 0.03 0.51 -0.25 -0.55 8.40 8.15 1yaeE1 ALA 781 HA 0.03 -0.03 0.34 -0.75 4.34 3.92 1yaeE1 ALA 781 HB3 0.04 0.00 0.10 -0.04 1.41 1.51 1yaeE1 ILE 782 H 0.04 0.84 0.01 -0.55 8.25 8.58 1yaeE1 ILE 782 HA 0.04 -0.03 0.55 -0.75 4.18 3.98 1yaeE1 ILE 782 HB 0.07 0.17 0.19 -0.04 1.89 2.28 1yaeE1 ILE 782 HG12 0.04 -0.10 0.03 -0.04 1.49 1.42 1yaeE1 ILE 782 HG13 0.03 0.11 0.04 -0.04 1.21 1.36 1yaeE1 ILE 782 HG23 0.13 0.00 -0.16 -0.04 0.93 0.87 1yaeE1 ILE 782 HD13 0.16 -0.04 -0.07 -0.04 0.88 0.89 1yaeE1 LEU 783 H 0.04 0.56 -0.05 -0.55 8.37 8.37 1yaeE1 LEU 783 HA 0.04 -0.00 0.52 -0.75 4.35 4.14 1yaeE1 LEU 783 HB2 0.02 0.19 0.22 -0.04 1.64 2.03 1yaeE1 LEU 783 HB3 0.02 -0.05 0.04 -0.04 1.64 1.60 1yaeE1 LEU 783 HG 0.03 0.09 0.05 -0.04 1.64 1.77 1yaeE1 LEU 783 HD13 0.02 -0.02 -0.05 -0.04 0.93 0.84 1yaeE1 LEU 783 HD23 0.02 -0.02 -0.00 -0.04 0.89 0.85 1yaeE1 GLN 784 H 0.03 0.85 0.09 -0.55 8.47 8.89 1yaeE1 GLN 784 HA 0.02 -0.02 0.44 -0.75 4.36 4.05 1yaeE1 GLN 784 HB2 0.02 0.16 0.16 -0.04 2.15 2.45 1yaeE1 GLN 784 HB3 0.02 0.09 0.01 -0.04 2.02 2.10 1yaeE1 GLN 784 HG2 0.02 -0.04 0.09 -0.04 2.40 2.43 1yaeE1 GLN 784 HG3 0.02 -0.01 0.01 -0.04 2.39 2.37 1yaeE1 GLN 784 HE21 0.01 0.01 -0.01 -0.04 6.97 6.94 1yaeE1 GLN 784 HE22 0.02 -0.02 -0.04 -0.04 7.69 7.60 1yaeE1 LEU 785 H 0.04 0.40 -0.56 -0.55 8.37 7.70 1yaeE1 LEU 785 HA 0.04 0.06 0.53 -0.75 4.35 4.22 1yaeE1 LEU 785 HB2 0.05 0.21 0.16 -0.04 1.64 2.02 1yaeE1 LEU 785 HB3 0.06 -0.20 0.03 -0.04 1.64 1.49 1yaeE1 LEU 785 HG 0.02 0.23 0.01 -0.04 1.64 1.86 1yaeE1 LEU 785 HD13 0.01 -0.03 -0.06 -0.04 0.93 0.81 1yaeE1 LEU 785 HD23 0.02 -0.01 -0.04 -0.04 0.89 0.82 1yaeE1 GLN 786 H 0.05 0.50 0.01 -0.55 8.47 8.48 1yaeE1 GLN 786 HA 0.06 -0.11 0.58 -0.75 4.36 4.14 1yaeE1 GLN 786 HB2 0.05 0.15 0.23 -0.04 2.15 2.54 1yaeE1 GLN 786 HB3 0.03 0.06 0.14 -0.04 2.02 2.21 1yaeE1 GLN 786 HG2 0.06 -0.03 0.03 -0.04 2.40 2.42 1yaeE1 GLN 786 HG3 0.03 0.01 -0.01 -0.04 2.39 2.38 1yaeE1 GLN 786 HE21 -0.00 0.00 -0.11 -0.04 6.97 6.81 1yaeE1 GLN 786 HE22 0.01 0.03 -0.15 -0.04 7.69 7.54 1yaeE1 GLU 787 H 0.03 0.77 0.01 -0.55 8.60 8.86 1yaeE1 GLU 787 HA 0.01 0.00 0.31 -0.75 4.29 3.86 1yaeE1 GLU 787 HB2 0.02 0.10 0.09 -0.04 2.09 2.26 1yaeE1 GLU 787 HB3 0.02 0.09 0.07 -0.04 1.99 2.13 1yaeE1 GLU 787 HG2 0.01 -0.00 -0.01 -0.04 2.34 2.29 1yaeE1 GLU 787 HG3 0.01 -0.01 0.04 -0.04 2.34 2.34 1yaeE1 GLU 788 H 0.03 0.25 -0.37 -0.55 8.60 7.96 1yaeE1 GLU 788 HA 0.02 0.12 0.44 -0.75 4.29 4.12 1yaeE1 GLU 788 HB2 0.03 -0.02 0.13 -0.04 2.09 2.19 1yaeE1 GLU 788 HB3 0.03 -0.03 0.14 -0.04 1.99 2.08 1yaeE1 GLU 788 HG2 0.02 -0.02 0.03 -0.04 2.34 2.33 1yaeE1 GLU 788 HG3 0.02 0.04 0.06 -0.04 2.34 2.41 1yaeE1 GLY 789 H 0.04 0.46 -0.46 -0.55 8.43 7.92 1yaeE1 GLY 789 HA2 0.07 0.01 0.37 -0.51 4.01 3.95 1yaeE1 GLY 789 HA3 0.05 0.14 0.58 -0.51 4.01 4.27 1yaeE1 LYS 790 H 0.06 0.31 -0.12 -0.55 8.42 8.12 1yaeE1 LYS 790 HA 0.08 0.07 0.58 -0.75 4.32 4.30 1yaeE1 LYS 790 HB2 0.06 0.09 0.17 -0.04 1.87 2.15 1yaeE1 LYS 790 HB3 0.08 -0.02 -0.04 -0.04 1.79 1.77 1yaeE1 LYS 790 HG2 0.05 0.06 0.02 -0.04 1.46 1.54 1yaeE1 LYS 790 HG3 0.05 0.03 0.02 -0.04 1.46 1.52 1yaeE1 LYS 790 HD2 0.07 0.00 0.01 -0.04 1.69 1.73 1yaeE1 LYS 790 HD3 0.08 -0.11 0.13 -0.04 1.68 1.75 1yaeE1 LYS 790 HE2 0.05 0.04 0.01 -0.04 2.99 3.05 1yaeE1 LYS 790 HE3 0.04 0.03 0.01 -0.04 2.99 3.03 1yaeE1 LEU 791 H 0.11 0.39 -0.12 -0.55 8.37 8.21 1yaeE1 LEU 791 HA 0.23 0.04 0.39 -0.75 4.35 4.25 1yaeE1 LEU 791 HB2 0.11 0.01 0.02 -0.04 1.64 1.74 1yaeE1 LEU 791 HB3 0.16 0.06 0.02 -0.04 1.64 1.84 1yaeE1 LEU 791 HG 0.10 -0.04 -0.36 -0.04 1.64 1.30 1yaeE1 LEU 791 HD13 0.15 0.07 0.07 -0.04 0.93 1.18 1yaeE1 LEU 791 HD23 0.15 -0.02 -0.03 -0.04 0.89 0.95 1yaeE1 HIS 792 H 0.17 0.14 -0.47 -0.55 8.41 7.71 1yaeE1 HIS 792 HA -0.01 0.08 0.66 -0.75 4.63 4.60 1yaeE1 HIS 792 HB2 0.00 -0.01 0.10 -0.04 3.26 3.31 1yaeE1 HIS 792 HB3 0.01 0.14 0.17 -0.04 3.20 3.49 1yaeE1 HIS 792 HD2 0.00 0.03 -0.05 -0.04 6.97 6.91 1yaeE1 HIS 792 HE1 -0.04 -0.00 -0.01 -0.04 7.75 7.65 1yaeE1 MET 793 H 0.11 0.55 0.08 -0.55 8.47 8.66 1yaeE1 MET 793 HA -0.04 0.01 0.36 -0.75 4.52 4.10 1yaeE1 MET 793 HB2 0.07 0.07 0.26 -0.04 2.15 2.52 1yaeE1 MET 793 HB3 0.04 -0.02 0.04 -0.04 2.03 2.04 1yaeE1 MET 793 HG2 0.05 -0.04 0.09 -0.04 2.63 2.69 1yaeE1 MET 793 HG3 0.08 0.27 0.14 -0.04 2.56 3.01 1yaeE1 MET 793 HE3 0.02 -0.01 0.00 -0.04 2.10 2.07 1yaeE1 MET 794 H 0.14 0.65 -0.09 -0.55 8.47 8.62 1yaeE1 MET 794 HA 0.23 -0.00 0.34 -0.75 4.52 4.34 1yaeE1 MET 794 HB2 0.41 0.09 0.08 -0.04 2.15 2.69 1yaeE1 MET 794 HB3 0.76 -0.07 0.00 -0.04 2.03 2.68 1yaeE1 MET 794 HG2 0.33 -0.04 0.03 -0.04 2.63 2.91 1yaeE1 MET 794 HG3 0.21 0.12 0.05 -0.04 2.56 2.89 1yaeE1 MET 794 HE3 0.12 0.00 -0.26 -0.04 2.10 1.92 1yaeE1 LYS 795 H -0.03 0.38 -0.23 -0.55 8.42 7.98 1yaeE1 LYS 795 HA 0.02 -0.05 0.53 -0.75 4.32 4.07 1yaeE1 LYS 795 HB2 -0.39 0.06 0.18 -0.04 1.87 1.68 1yaeE1 LYS 795 HB3 -0.29 0.11 0.14 -0.04 1.79 1.70 1yaeE1 LYS 795 HG2 -0.67 -0.01 -0.04 -0.04 1.46 0.70 1yaeE1 LYS 795 HG3 -1.44 -0.08 0.04 -0.04 1.46 -0.06 1yaeE1 LYS 795 HD2 -0.31 0.04 0.02 -0.04 1.69 1.41 1yaeE1 LYS 795 HD3 -0.40 0.02 -0.05 -0.04 1.68 1.21 1yaeE1 LYS 795 HE2 -0.68 -0.05 0.02 -0.04 2.99 2.23 1yaeE1 LYS 795 HE3 -0.34 -0.01 0.01 -0.04 2.99 2.62 1yaeE1 GLU 796 H -0.18 0.62 -0.01 -0.55 8.60 8.49 1yaeE1 GLU 796 HA -0.04 -0.03 0.41 -0.75 4.29 3.87 1yaeE1 GLU 796 HB2 -0.26 0.09 0.12 -0.04 2.09 2.00 1yaeE1 GLU 796 HB3 -0.09 0.01 -0.02 -0.04 1.99 1.85 1yaeE1 GLU 796 HG2 -0.11 -0.03 -0.00 -0.04 2.34 2.15 1yaeE1 GLU 796 HG3 -0.05 -0.01 0.05 -0.04 2.34 2.29 1yaeE1 LYS 797 H -0.02 0.50 -0.28 -0.55 8.42 8.08 1yaeE1 LYS 797 HA -0.18 0.03 0.50 -0.75 4.32 3.91 1yaeE1 LYS 797 HB2 -0.19 -0.06 0.04 -0.04 1.87 1.61 1yaeE1 LYS 797 HB3 -0.17 0.23 0.24 -0.04 1.79 2.05 1yaeE1 LYS 797 HG2 -1.39 -0.09 -0.04 -0.04 1.46 -0.10 1yaeE1 LYS 797 HG3 -1.29 0.04 -0.34 -0.04 1.46 -0.17 1yaeE1 LYS 797 HD2 -0.64 -0.01 -0.03 -0.04 1.69 0.97 1yaeE1 LYS 797 HD3 -0.33 0.02 0.01 -0.04 1.68 1.34 1yaeE1 LYS 797 HE2 -0.18 -0.00 -0.02 -0.04 2.99 2.75 1yaeE1 LYS 797 HE3 -0.14 -0.01 -0.03 -0.04 2.99 2.77 1yaeE1 TRP 798 H 0.30 0.42 0.09 -0.55 7.97 8.24 1yaeE1 TRP 798 HA 0.01 0.13 0.38 -0.75 4.62 4.38 1yaeE1 TRP 798 HB2 0.17 -0.01 0.14 -0.04 3.23 3.49 1yaeE1 TRP 798 HB3 -0.36 -0.05 0.17 -0.04 3.23 2.95 1yaeE1 TRP 798 HD1 0.26 0.17 0.08 -0.04 7.22 7.69 1yaeE1 TRP 798 HE1 0.14 -0.01 -0.09 -0.04 10.20 10.20 1yaeE1 TRP 798 HE3 -0.10 0.06 0.04 -0.04 7.59 7.56 1yaeE1 TRP 798 HZ2 0.06 0.01 -0.02 -0.04 7.44 7.44 1yaeE1 TRP 798 HZ3 -0.00 0.03 -0.07 -0.04 7.13 7.05 1yaeE1 TRP 798 HH2 0.03 0.02 -0.04 -0.04 7.19 7.16 1yaeE1 TRP 799 H 0.49 0.51 -0.13 -0.55 7.97 8.29 1yaeE1 TRP 799 HA 0.45 0.14 0.86 -0.75 4.62 5.31 1yaeE1 TRP 799 HB2 0.03 0.20 0.06 -0.04 3.23 3.48 1yaeE1 TRP 799 HB3 0.09 -0.03 -0.08 -0.04 3.23 3.17 1yaeE1 TRP 799 HD1 0.16 0.04 -0.35 -0.04 7.22 7.03 1yaeE1 TRP 799 HE1 0.12 0.51 0.12 -0.04 10.20 10.90 1yaeE1 TRP 799 HE3 -0.02 0.11 0.04 -0.04 7.59 7.68 1yaeE1 TRP 799 HZ2 -0.04 -0.12 -0.14 -0.04 7.44 7.10 1yaeE1 TRP 799 HZ3 -0.45 -0.05 -0.05 -0.04 7.13 6.54 1yaeE1 TRP 799 HH2 -0.32 -0.12 -0.10 -0.04 7.19 6.62 1yaeE1 ARG 800 H 0.19 0.19 -0.13 -0.55 8.46 8.16 1yaeE1 ARG 800 HA 0.08 -0.14 0.44 -0.75 4.34 3.97 1yaeE1 ARG 800 HB2 0.02 0.02 0.18 -0.04 1.90 2.08 1yaeE1 ARG 800 HB3 0.03 0.16 0.11 -0.04 1.80 2.05 1yaeE1 ARG 800 HG2 -0.02 -0.06 -0.02 -0.04 1.67 1.53 1yaeE1 ARG 800 HG3 0.01 0.04 -0.42 -0.04 1.67 1.26 1yaeE1 ARG 800 HD2 0.01 0.14 -0.06 -0.04 3.22 3.26 1yaeE1 ARG 800 HD3 0.01 -0.09 0.05 -0.04 3.22 3.15 1yaeE1 GLY 801 H 0.03 -0.04 0.13 -0.55 8.43 8.01 1yaeE1 GLY 801 HA2 -0.03 0.26 0.72 -0.51 4.01 4.44 1yaeE1 GLY 801 HA3 -0.02 0.13 0.30 -0.51 4.01 3.92