============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 51 rings ring int. center anis. iso. PHE 2 1.000 -32.026 41.743 16.244 -99.200 -91.000 TYR 45 0.840 -38.721 49.720 9.240 -99.200 -91.000 HIS 53 0.900 -16.290 56.087 7.647 -99.200 -91.000 HIS 56 0.900 -18.541 56.147 1.805 -99.200 -91.000 PHE 70 1.000 -30.310 46.853 14.791 -99.200 -91.000 HIS 76 0.900 -35.855 44.918 17.566 -99.200 -91.000 PHE 97 1.000 -39.661 87.338 28.942 -99.200 -91.000 PHE 102 1.000 -35.241 67.716 22.726 -99.200 -91.000 TYR 124 0.840 -43.120 84.744 30.927 -99.200 -91.000 TYR 138 0.840 -36.462 69.403 30.776 -99.200 -91.000 TYR 146 0.840 -28.999 58.552 29.560 -99.200 -91.000 PHE 147 1.000 -36.620 62.478 29.042 -99.200 -91.000 TRP 149 1.040 -38.266 56.392 23.826 -99.200 -91.000 TRP6 149 1.020 -36.756 58.115 23.311 -99.200 -91.000 HIS 162 0.900 -35.896 71.429 16.635 -99.200 -91.000 TYR 168 0.840 -27.660 59.210 22.371 -99.200 -91.000 TYR 171 0.840 -20.164 51.419 20.632 -99.200 -91.000 TYR 176 0.840 -17.651 36.312 29.511 -99.200 -91.000 HIS 180 0.900 -7.556 31.659 25.005 -99.200 -91.000 PHE 181 1.000 -2.059 37.272 28.269 -99.200 -91.000 PHE 182 1.000 -4.462 33.056 35.805 -99.200 -91.000 TYR 184 0.840 -0.483 30.116 26.107 -99.200 -91.000 PHE 189 1.000 10.304 24.672 32.187 -99.200 -91.000 HIS 190 0.900 3.913 31.004 36.152 -99.200 -91.000 TYR 201 0.840 4.714 47.895 27.153 -99.200 -91.000 TRP 206 1.040 4.299 40.273 17.859 -99.200 -91.000 TRP6 206 1.020 5.675 39.155 16.317 -99.200 -91.000 PHE 217 1.000 10.555 44.396 21.370 -99.200 -91.000 TYR 232 0.840 6.687 46.308 31.802 -99.200 -91.000 TYR 248 0.840 18.853 36.284 21.543 -99.200 -91.000 TRP 254 1.040 8.408 31.653 18.042 -99.200 -91.000 TRP6 254 1.020 7.871 33.434 16.578 -99.200 -91.000 PHE 262 1.000 -1.113 37.452 21.066 -99.200 -91.000 PHE 273 1.000 -6.740 35.539 23.171 -99.200 -91.000 PHE 285 1.000 -2.074 42.938 22.072 -99.200 -91.000 TYR 295 0.840 -0.254 61.249 15.458 -99.200 -91.000 HIS 300 0.900 -9.373 70.029 18.000 -99.200 -91.000 HIS 310 0.900 0.452 42.854 7.490 -99.200 -91.000 HIS 343 0.900 3.542 54.604 -1.316 -99.200 -91.000 TYR 347 0.840 -7.510 48.624 5.546 -99.200 -91.000 TYR 350 0.840 -10.058 59.493 16.178 -99.200 -91.000 PHE 369 1.000 2.423 58.460 31.883 -99.200 -91.000 PHE 377 1.000 -11.518 54.504 33.952 -99.200 -91.000 PHE 384 1.000 -25.586 53.228 16.909 -99.200 -91.000 TYR 385 0.840 -26.598 61.456 17.363 -99.200 -91.000 PHE 386 1.000 -31.079 54.914 14.944 -99.200 -91.000 TYR 396 0.840 -40.651 37.509 12.139 -99.200 -91.000 TYR 397 0.840 -33.981 32.316 10.842 -99.200 -91.000 HIS 407 0.900 -37.892 41.031 28.489 -99.200 -91.000 PHE 409 1.000 -30.068 39.726 21.783 -99.200 -91.000 HIS 418 0.900 -37.226 44.726 24.044 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lwsA1 CYS 1 HA -0.01 -0.01 0.12 -0.75 4.58 3.92 1lwsA1 CYS 1 HB2 -0.29 -0.14 0.08 -0.04 2.97 2.59 1lwsA1 CYS 1 HB3 -0.60 0.03 -0.14 -0.04 2.97 2.22 1lwsA1 PHE 2 H 0.29 0.46 0.23 -0.55 8.34 8.77 1lwsA1 PHE 2 HA 0.13 0.16 1.03 -0.75 4.62 5.19 1lwsA1 PHE 2 HB2 0.14 0.01 0.18 -0.04 3.15 3.45 1lwsA1 PHE 2 HB3 0.12 -0.23 0.33 -0.04 3.06 3.24 1lwsA1 PHE 2 HD2 0.21 -0.03 -0.04 -0.04 7.28 7.38 1lwsA1 PHE 2 HE2 -0.24 -0.01 -0.09 -0.04 7.38 7.00 1lwsA1 PHE 2 HZ -0.23 -0.01 -0.09 -0.04 7.32 6.95 1lwsA1 ALA 3 H 0.36 0.08 0.34 -0.55 8.40 8.64 1lwsA1 ALA 3 HA 0.18 0.21 0.87 -0.75 4.34 4.85 1lwsA1 ALA 3 HB3 0.12 0.01 0.11 -0.04 1.41 1.61 1lwsA1 LYS 4 H 0.02 0.24 0.11 -0.55 8.42 8.23 1lwsA1 LYS 4 HA -0.37 -0.05 0.40 -0.75 4.32 3.55 1lwsA1 LYS 4 HB2 -0.33 0.04 0.05 -0.04 1.87 1.58 1lwsA1 LYS 4 HB3 -0.13 0.02 0.15 -0.04 1.79 1.79 1lwsA1 LYS 4 HG2 -0.23 0.02 -0.20 -0.04 1.46 1.01 1lwsA1 LYS 4 HG3 -0.73 -0.03 0.00 -0.04 1.46 0.66 1lwsA1 LYS 4 HD2 -0.15 0.00 -0.01 -0.04 1.69 1.48 1lwsA1 LYS 4 HD3 -0.09 -0.00 -0.01 -0.04 1.68 1.54 1lwsA1 LYS 4 HE2 -0.13 0.03 -0.01 -0.04 2.99 2.83 1lwsA1 LYS 4 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.95 1lwsA1 GLY 5 H -0.14 0.01 0.20 -0.55 8.43 7.95 1lwsA1 GLY 5 HA2 -0.07 -0.03 0.33 -0.51 4.01 3.73 1lwsA1 GLY 5 HA3 -0.05 0.25 0.83 -0.51 4.01 4.53 1lwsA1 THR 6 H -0.00 0.48 -0.03 -0.55 8.28 8.17 1lwsA1 THR 6 HA -0.03 0.04 0.45 -0.75 4.39 4.10 1lwsA1 THR 6 HB 0.02 0.00 0.27 -0.04 4.32 4.57 1lwsA1 THR 6 HG23 -0.31 0.00 -0.11 -0.04 1.22 0.76 1lwsA1 ASN 7 H -0.06 0.14 0.30 -0.55 8.53 8.35 1lwsA1 ASN 7 HA -0.05 0.11 0.74 -0.75 4.76 4.80 1lwsA1 ASN 7 HB2 -0.07 -0.04 0.22 -0.04 2.88 2.95 1lwsA1 ASN 7 HB3 -0.06 0.06 0.00 -0.04 2.79 2.75 1lwsA1 ASN 7 HD21 -0.04 -0.02 -0.01 -0.04 7.03 6.92 1lwsA1 ASN 7 HD22 -0.05 -0.02 0.05 -0.04 7.74 7.68 1lwsA1 VAL 8 H -0.03 0.72 0.47 -0.55 8.24 8.84 1lwsA1 VAL 8 HA -0.06 0.05 0.81 -0.75 4.13 4.18 1lwsA1 VAL 8 HB 0.02 0.00 0.03 -0.04 2.12 2.13 1lwsA1 VAL 8 HG13 0.15 0.02 -0.03 -0.04 0.97 1.07 1lwsA1 VAL 8 HG23 0.08 0.02 -0.03 -0.04 0.95 0.98 1lwsA1 LEU 9 H 0.05 0.44 0.19 -0.55 8.37 8.50 1lwsA1 LEU 9 HA -0.04 0.33 0.81 -0.75 4.35 4.69 1lwsA1 LEU 9 HB2 -0.05 -0.03 -0.36 -0.04 1.64 1.16 1lwsA1 LEU 9 HB3 -0.01 0.26 -0.16 -0.04 1.64 1.68 1lwsA1 LEU 9 HG -0.03 -0.05 -0.04 -0.04 1.64 1.49 1lwsA1 LEU 9 HD13 -0.08 0.05 -0.04 -0.04 0.93 0.82 1lwsA1 LEU 9 HD23 -0.03 0.01 -0.11 -0.04 0.89 0.71 1lwsA1 ALA 11 HA 0.01 0.09 0.14 -0.75 4.34 3.83 1lwsA1 ALA 11 HB3 0.04 0.04 -0.06 -0.04 1.41 1.39 1lwsA1 ASP 12 H -0.04 0.16 0.15 -0.55 8.40 8.12 1lwsA1 ASP 12 HA 0.00 0.10 0.40 -0.75 4.63 4.37 1lwsA1 ASP 12 HB2 -0.00 -0.00 0.15 -0.04 2.71 2.81 1lwsA1 ASP 12 HB3 0.00 0.00 0.15 -0.04 2.70 2.81 1lwsA1 GLY 13 H -0.22 0.16 -0.87 -0.55 8.43 6.94 1lwsA1 GLY 13 HA2 -0.35 0.10 0.14 -0.51 4.01 3.39 1lwsA1 GLY 13 HA3 -0.37 0.15 0.71 -0.51 4.01 3.99 1lwsA1 SER 14 H -0.11 -0.04 -0.37 -0.55 8.46 7.40 1lwsA1 SER 14 HA -0.07 0.07 0.22 -0.75 4.49 3.96 1lwsA1 SER 14 HB2 -0.04 -0.01 0.11 -0.04 3.95 3.97 1lwsA1 SER 14 HB3 -0.05 -0.00 0.02 -0.04 3.93 3.86 1lwsA1 ILE 15 H -0.04 0.21 0.13 -0.55 8.25 8.00 1lwsA1 ILE 15 HA -0.04 0.25 0.80 -0.75 4.18 4.43 1lwsA1 ILE 15 HB -0.05 -0.08 0.01 -0.04 1.89 1.73 1lwsA1 ILE 15 HG12 -0.06 0.14 0.19 -0.04 1.49 1.72 1lwsA1 ILE 15 HG13 -0.07 0.09 -0.25 -0.04 1.21 0.94 1lwsA1 ILE 15 HG23 -0.05 -0.02 -0.20 -0.04 0.93 0.62 1lwsA1 ILE 15 HD13 -0.07 -0.02 -0.06 -0.04 0.88 0.70 1lwsA1 GLU 16 H -0.03 0.37 0.15 -0.55 8.60 8.55 1lwsA1 GLU 16 HA -0.02 0.18 0.76 -0.75 4.29 4.45 1lwsA1 GLU 16 HB2 -0.01 -0.03 -0.26 -0.04 2.09 1.75 1lwsA1 GLU 16 HB3 -0.00 0.01 -0.21 -0.04 1.99 1.74 1lwsA1 GLU 16 HG2 -0.00 0.01 -0.11 -0.04 2.34 2.20 1lwsA1 GLU 16 HG3 -0.01 -0.00 0.07 -0.04 2.34 2.36 1lwsA1 CYS 17 H -0.01 0.18 0.05 -0.55 8.50 8.18 1lwsA1 CYS 17 HA -0.02 0.21 0.57 -0.75 4.58 4.58 1lwsA1 CYS 17 HB2 -0.01 0.03 0.04 -0.04 2.97 2.98 1lwsA1 CYS 17 HB3 -0.04 -0.15 -0.06 -0.04 2.97 2.68 1lwsA1 ILE 18 H 0.00 0.75 0.18 -0.55 8.25 8.63 1lwsA1 ILE 18 HA 0.07 0.03 0.31 -0.75 4.18 3.83 1lwsA1 ILE 18 HB 0.07 0.13 0.14 -0.04 1.89 2.18 1lwsA1 ILE 18 HG12 0.31 -0.06 -0.36 -0.04 1.49 1.34 1lwsA1 ILE 18 HG13 0.19 -0.03 -0.10 -0.04 1.21 1.24 1lwsA1 ILE 18 HG23 0.04 0.04 0.08 -0.04 0.93 1.05 1lwsA1 ILE 18 HD13 0.39 0.02 -0.08 -0.04 0.88 1.17 1lwsA1 GLU 19 H -0.01 -0.05 -0.49 -0.55 8.60 7.50 1lwsA1 GLU 19 HA 0.58 0.11 0.28 -0.75 4.29 4.51 1lwsA1 GLU 19 HB2 -0.16 0.06 0.14 -0.04 2.09 2.09 1lwsA1 GLU 19 HB3 -0.49 -0.16 0.08 -0.04 1.99 1.37 1lwsA1 GLU 19 HG2 -0.03 -0.04 -0.23 -0.04 2.34 2.00 1lwsA1 GLU 19 HG3 -0.01 0.07 -0.07 -0.04 2.34 2.29 1lwsA1 ASN 20 H 0.10 0.10 -0.50 -0.55 8.53 7.68 1lwsA1 ASN 20 HA 0.07 0.11 0.66 -0.75 4.76 4.85 1lwsA1 ASN 20 HB2 0.03 -0.04 -0.29 -0.04 2.88 2.53 1lwsA1 ASN 20 HB3 0.02 -0.05 -0.13 -0.04 2.79 2.59 1lwsA1 ASN 20 HD21 0.01 -0.02 -0.00 -0.04 7.03 6.98 1lwsA1 ASN 20 HD22 0.01 -0.06 -0.08 -0.04 7.74 7.57 1lwsA1 ILE 21 H 0.07 0.18 0.10 -0.55 8.25 8.05 1lwsA1 ILE 21 HA 0.01 -0.03 0.30 -0.75 4.18 3.71 1lwsA1 ILE 21 HB 0.03 0.03 0.02 -0.04 1.89 1.93 1lwsA1 ILE 21 HG12 0.02 -0.06 -0.12 -0.04 1.49 1.29 1lwsA1 ILE 21 HG13 0.06 0.21 0.23 -0.04 1.21 1.68 1lwsA1 ILE 21 HG23 -0.03 0.00 -0.16 -0.04 0.93 0.70 1lwsA1 ILE 21 HD13 0.04 -0.02 -0.05 -0.04 0.88 0.81 1lwsA1 GLU 22 H 0.00 0.09 0.17 -0.55 8.60 8.32 1lwsA1 GLU 22 HA 0.00 0.15 0.76 -0.75 4.29 4.44 1lwsA1 GLU 22 HB2 0.00 -0.05 0.05 -0.04 2.09 2.05 1lwsA1 GLU 22 HB3 -0.00 0.06 -0.09 -0.04 1.99 1.93 1lwsA1 GLU 22 HG2 0.01 -0.03 -0.02 -0.04 2.34 2.26 1lwsA1 GLU 22 HG3 0.01 0.22 -0.09 -0.04 2.34 2.44 1lwsA1 VAL 23 H -0.01 0.14 0.06 -0.55 8.24 7.89 1lwsA1 VAL 23 HA -0.02 -0.04 0.19 -0.75 4.13 3.51 1lwsA1 VAL 23 HB -0.01 -0.02 0.12 -0.04 2.12 2.17 1lwsA1 VAL 23 HG13 -0.01 -0.02 -0.04 -0.04 0.97 0.85 1lwsA1 VAL 23 HG23 -0.01 -0.01 0.02 -0.04 0.95 0.91 1lwsA1 GLY 24 H -0.02 0.12 0.31 -0.55 8.43 8.29 1lwsA1 GLY 24 HA2 -0.01 0.01 0.40 -0.51 4.01 3.89 1lwsA1 GLY 24 HA3 -0.01 0.17 0.95 -0.51 4.01 4.61 1lwsA1 ASN 25 H -0.02 0.14 0.23 -0.55 8.53 8.34 1lwsA1 ASN 25 HA -0.01 0.18 0.81 -0.75 4.76 4.99 1lwsA1 ASN 25 HB2 -0.02 -0.04 -0.05 -0.04 2.88 2.73 1lwsA1 ASN 25 HB3 -0.01 -0.02 0.10 -0.04 2.79 2.81 1lwsA1 ASN 25 HD21 -0.01 -0.03 -0.24 -0.04 7.03 6.72 1lwsA1 ASN 25 HD22 -0.01 0.08 -0.52 -0.04 7.74 7.26 1lwsA1 LYS 26 H -0.01 0.18 0.12 -0.55 8.42 8.15 1lwsA1 LYS 26 HA -0.03 0.27 1.11 -0.75 4.32 4.92 1lwsA1 LYS 26 HB2 0.01 -0.02 0.12 -0.04 1.87 1.93 1lwsA1 LYS 26 HB3 0.00 0.01 -0.02 -0.04 1.79 1.74 1lwsA1 LYS 26 HG2 -0.01 0.03 -0.35 -0.04 1.46 1.08 1lwsA1 LYS 26 HG3 -0.00 -0.04 -0.33 -0.04 1.46 1.04 1lwsA1 LYS 26 HD2 0.01 0.01 -0.05 -0.04 1.69 1.62 1lwsA1 LYS 26 HD3 0.01 -0.01 -0.12 -0.04 1.68 1.52 1lwsA1 LYS 26 HE2 -0.00 -0.04 -0.12 -0.04 2.99 2.79 1lwsA1 LYS 26 HE3 0.00 0.02 -0.08 -0.04 2.99 2.90 1lwsA1 VAL 27 H -0.07 0.37 0.11 -0.55 8.24 8.10 1lwsA1 VAL 27 HA -0.02 0.15 0.04 -0.75 4.13 3.55 1lwsA1 VAL 27 HB -0.02 0.06 0.02 -0.04 2.12 2.13 1lwsA1 VAL 27 HG13 -0.23 -0.03 -0.15 -0.04 0.97 0.52 1lwsA1 VAL 27 HG23 -0.24 0.01 -0.01 -0.04 0.95 0.67 1lwsA1 GLY 29 HA2 0.09 -0.05 0.32 -0.51 4.01 3.85 1lwsA1 GLY 29 HA3 0.05 0.20 0.27 -0.51 4.01 4.03 1lwsA1 LYS 30 H 0.05 0.25 0.11 -0.55 8.42 8.27 1lwsA1 LYS 30 HA 0.03 0.13 0.31 -0.75 4.32 4.03 1lwsA1 LYS 30 HB2 0.01 0.04 0.04 -0.04 1.87 1.92 1lwsA1 LYS 30 HB3 0.01 0.00 -0.01 -0.04 1.79 1.74 1lwsA1 LYS 30 HG2 0.02 0.02 -0.02 -0.04 1.46 1.44 1lwsA1 LYS 30 HG3 0.02 -0.13 0.09 -0.04 1.46 1.40 1lwsA1 LYS 30 HD2 0.01 -0.04 -0.04 -0.04 1.69 1.58 1lwsA1 LYS 30 HD3 0.01 0.04 -0.16 -0.04 1.68 1.53 1lwsA1 LYS 30 HE2 0.00 -0.01 -0.05 -0.04 2.99 2.89 1lwsA1 LYS 30 HE3 -0.00 0.02 -0.05 -0.04 2.99 2.92 1lwsA1 ASP 31 H 0.03 0.01 -0.41 -0.55 8.40 7.48 1lwsA1 ASP 31 HA 0.02 0.20 0.59 -0.75 4.63 4.68 1lwsA1 ASP 31 HB2 0.01 0.01 0.12 -0.04 2.71 2.81 1lwsA1 ASP 31 HB3 0.01 -0.00 0.07 -0.04 2.70 2.73 1lwsA1 GLY 32 H 0.06 0.88 -0.28 -0.55 8.43 8.54 1lwsA1 GLY 32 HA2 0.12 0.00 0.27 -0.51 4.01 3.89 1lwsA1 GLY 32 HA3 0.04 0.12 0.61 -0.51 4.01 4.28 1lwsA1 ARG 33 H 0.04 -0.08 -0.31 -0.55 8.46 7.56 1lwsA1 ARG 33 HA 0.05 0.26 1.04 -0.75 4.34 4.94 1lwsA1 ARG 33 HB2 0.01 -0.08 -0.02 -0.04 1.90 1.77 1lwsA1 ARG 33 HB3 0.01 0.03 -0.03 -0.04 1.80 1.77 1lwsA1 ARG 33 HG2 0.00 0.04 0.07 -0.04 1.67 1.75 1lwsA1 ARG 33 HG3 -0.01 0.01 -0.09 -0.04 1.67 1.54 1lwsA1 ARG 33 HD2 -0.01 -0.04 -0.01 -0.04 3.22 3.12 1lwsA1 ARG 33 HD3 -0.01 -0.04 -0.02 -0.04 3.22 3.12 1lwsA1 PRO 34 HA 0.04 0.35 0.51 -0.51 4.44 4.83 1lwsA1 PRO 34 HB2 0.02 -0.08 -0.02 -0.04 2.28 2.15 1lwsA1 PRO 34 HB3 0.02 -0.03 0.01 -0.04 2.02 1.98 1lwsA1 PRO 34 HG2 0.04 -0.03 0.05 -0.04 2.03 2.05 1lwsA1 PRO 34 HG3 0.08 0.10 0.05 -0.04 2.03 2.22 1lwsA1 PRO 34 HD2 0.02 0.02 0.17 -0.04 3.68 3.86 1lwsA1 PRO 34 HD3 0.06 0.26 0.28 -0.04 3.65 4.21 1lwsA1 ARG 35 H 0.00 0.41 0.09 -0.55 8.46 8.41 1lwsA1 ARG 35 HA -0.00 0.10 0.78 -0.75 4.34 4.46 1lwsA1 ARG 35 HB2 -0.03 -0.05 -0.03 -0.04 1.90 1.74 1lwsA1 ARG 35 HB3 -0.03 -0.09 -0.08 -0.04 1.80 1.55 1lwsA1 ARG 35 HG2 0.04 0.33 -0.42 -0.04 1.67 1.58 1lwsA1 ARG 35 HG3 0.06 -0.02 -0.15 -0.04 1.67 1.52 1lwsA1 ARG 35 HD2 0.02 -0.22 0.00 -0.04 3.22 2.98 1lwsA1 ARG 35 HD3 0.00 -0.06 0.10 -0.04 3.22 3.22 1lwsA1 GLU 36 H -0.01 0.14 0.06 -0.55 8.60 8.24 1lwsA1 GLU 36 HA -0.03 0.26 0.70 -0.75 4.29 4.47 1lwsA1 GLU 36 HB2 -0.01 0.04 0.04 -0.04 2.09 2.11 1lwsA1 GLU 36 HB3 -0.01 -0.10 0.10 -0.04 1.99 1.94 1lwsA1 GLU 36 HG2 -0.01 0.00 -0.21 -0.04 2.34 2.08 1lwsA1 GLU 36 HG3 -0.02 0.06 0.06 -0.04 2.34 2.40 1lwsA1 VAL 37 H -0.04 0.41 0.33 -0.55 8.24 8.39 1lwsA1 VAL 37 HA -0.06 0.22 0.81 -0.75 4.13 4.35 1lwsA1 VAL 37 HB -0.04 -0.10 -0.10 -0.04 2.12 1.84 1lwsA1 VAL 37 HG13 -0.09 0.01 -0.09 -0.04 0.97 0.75 1lwsA1 VAL 37 HG23 -0.07 0.08 0.05 -0.04 0.95 0.98 1lwsA1 ILE 38 H -0.03 0.35 0.32 -0.55 8.25 8.34 1lwsA1 ILE 38 HA -0.02 0.17 0.91 -0.75 4.18 4.49 1lwsA1 ILE 38 HB -0.01 -0.00 -0.06 -0.04 1.89 1.77 1lwsA1 ILE 38 HG12 -0.01 0.02 -0.07 -0.04 1.49 1.39 1lwsA1 ILE 38 HG13 -0.02 -0.06 0.05 -0.04 1.21 1.14 1lwsA1 ILE 38 HG23 -0.01 0.01 -0.14 -0.04 0.93 0.74 1lwsA1 ILE 38 HD13 0.00 0.01 -0.15 -0.04 0.88 0.70 1lwsA1 LYS 39 H -0.03 0.19 0.29 -0.55 8.42 8.31 1lwsA1 LYS 39 HA -0.01 0.22 0.95 -0.75 4.32 4.72 1lwsA1 LYS 39 HB2 -0.02 -0.03 0.09 -0.04 1.87 1.87 1lwsA1 LYS 39 HB3 -0.02 0.03 -0.07 -0.04 1.79 1.69 1lwsA1 LYS 39 HG2 -0.01 0.02 -0.04 -0.04 1.46 1.39 1lwsA1 LYS 39 HG3 -0.01 0.02 0.03 -0.04 1.46 1.46 1lwsA1 LYS 39 HD2 -0.01 0.07 -0.17 -0.04 1.69 1.53 1lwsA1 LYS 39 HD3 -0.01 -0.03 -0.10 -0.04 1.68 1.49 1lwsA1 LYS 39 HE2 -0.01 0.01 -0.03 -0.04 2.99 2.93 1lwsA1 LYS 39 HE3 -0.01 -0.00 -0.05 -0.04 2.99 2.90 1lwsA1 LEU 40 H -0.01 0.18 0.02 -0.55 8.37 8.01 1lwsA1 LEU 40 HA 0.00 0.36 0.92 -0.75 4.35 4.87 1lwsA1 LEU 40 HB2 -0.02 -0.08 0.15 -0.04 1.64 1.66 1lwsA1 LEU 40 HB3 -0.03 0.04 0.13 -0.04 1.64 1.74 1lwsA1 LEU 40 HG -0.01 -0.14 -0.29 -0.04 1.64 1.16 1lwsA1 LEU 40 HD13 -0.01 -0.03 0.04 -0.04 0.93 0.88 1lwsA1 LEU 40 HD23 0.01 0.08 0.01 -0.04 0.89 0.95 1lwsA1 PRO 41 HA 0.05 0.01 0.44 -0.51 4.44 4.43 1lwsA1 PRO 41 HB2 0.03 -0.01 -0.06 -0.04 2.28 2.19 1lwsA1 PRO 41 HB3 0.03 0.06 -0.04 -0.04 2.02 2.03 1lwsA1 PRO 41 HG2 -0.02 0.06 -0.18 -0.04 2.03 1.85 1lwsA1 PRO 41 HG3 -0.00 0.01 -0.13 -0.04 2.03 1.86 1lwsA1 PRO 41 HD2 0.02 0.03 -0.62 -0.04 3.68 3.06 1lwsA1 PRO 41 HD3 -0.01 -0.02 -1.09 -0.04 3.65 2.49 1lwsA1 ARG 42 H 0.08 0.19 0.28 -0.55 8.46 8.45 1lwsA1 ARG 42 HA 0.07 0.27 0.84 -0.75 4.34 4.77 1lwsA1 ARG 42 HB2 -0.10 -0.05 0.07 -0.04 1.90 1.78 1lwsA1 ARG 42 HB3 -0.23 -0.03 0.16 -0.04 1.80 1.66 1lwsA1 ARG 42 HG2 -0.07 0.23 -0.46 -0.04 1.67 1.33 1lwsA1 ARG 42 HG3 -0.16 -0.04 -0.01 -0.04 1.67 1.42 1lwsA1 ARG 42 HD2 -0.32 0.10 0.18 -0.04 3.22 3.14 1lwsA1 ARG 42 HD3 -0.23 0.02 -0.10 -0.04 3.22 2.87 1lwsA1 GLY 43 H -0.44 0.33 0.30 -0.55 8.43 8.07 1lwsA1 GLY 43 HA2 -0.30 -0.02 0.35 -0.51 4.01 3.53 1lwsA1 GLY 43 HA3 -0.47 0.20 0.77 -0.51 4.01 4.00 1lwsA1 ARG 44 H -0.25 0.12 0.18 -0.55 8.46 7.96 1lwsA1 ARG 44 HA -0.22 0.25 1.07 -0.75 4.34 4.69 1lwsA1 ARG 44 HB2 -0.06 -0.05 0.01 -0.04 1.90 1.76 1lwsA1 ARG 44 HB3 -0.02 0.06 -0.11 -0.04 1.80 1.69 1lwsA1 ARG 44 HG2 -0.06 -0.02 -0.22 -0.04 1.67 1.33 1lwsA1 ARG 44 HG3 -0.11 -0.09 -0.14 -0.04 1.67 1.29 1lwsA1 ARG 44 HD2 -0.02 -0.02 -0.06 -0.04 3.22 3.08 1lwsA1 ARG 44 HD3 -0.03 -0.01 -0.06 -0.04 3.22 3.09 1lwsA1 GLU 45 H 0.08 0.83 0.32 -0.55 8.60 9.27 1lwsA1 GLU 45 HA 0.10 -0.02 0.33 -0.75 4.29 3.95 1lwsA1 GLU 45 HB2 0.32 0.33 0.24 -0.04 2.09 2.93 1lwsA1 GLU 45 HB3 0.35 0.01 -0.21 -0.04 1.99 2.10 1lwsA1 GLU 45 HG2 0.11 0.06 0.08 -0.04 2.34 2.55 1lwsA1 GLU 45 HG3 0.10 -0.07 0.18 -0.04 2.34 2.51 1lwsA1 THR 46 H 0.10 0.11 0.11 -0.55 8.28 8.05 1lwsA1 THR 46 HA 0.10 0.14 0.34 -0.75 4.39 4.22 1lwsA1 THR 46 HB 0.16 0.09 0.05 -0.04 4.32 4.58 1lwsA1 THR 46 HG23 0.07 0.00 0.01 -0.04 1.22 1.26 1lwsA1 TYR 48 HA -0.01 -0.08 0.20 -0.75 4.56 3.91 1lwsA1 TYR 48 HB2 -0.02 0.22 0.06 -0.04 3.06 3.28 1lwsA1 TYR 48 HB3 -0.05 -0.02 -0.19 -0.04 2.98 2.69 1lwsA1 TYR 48 HD2 0.00 0.03 -0.51 -0.04 7.15 6.63 1lwsA1 TYR 48 HE2 0.01 0.02 -0.15 -0.04 6.85 6.69 1lwsA1 SER 49 H -0.06 0.47 0.21 -0.55 8.46 8.53 1lwsA1 SER 49 HA -0.04 0.17 1.00 -0.75 4.49 4.87 1lwsA1 SER 49 HB2 -0.03 0.00 0.00 -0.04 3.95 3.89 1lwsA1 SER 49 HB3 -0.03 -0.01 0.05 -0.04 3.93 3.90 1lwsA1 VAL 50 H -0.21 0.66 0.41 -0.55 8.24 8.55 1lwsA1 VAL 50 HA 0.01 0.33 1.07 -0.75 4.13 4.79 1lwsA1 VAL 50 HB -0.87 -0.14 0.11 -0.04 2.12 1.17 1lwsA1 VAL 50 HG13 0.02 0.01 -0.05 -0.04 0.97 0.91 1lwsA1 VAL 50 HG23 -1.13 0.18 -0.04 -0.04 0.95 -0.09 1lwsA1 VAL 51 H 0.12 0.49 0.26 -0.55 8.24 8.56 1lwsA1 VAL 51 HA 0.05 0.20 1.04 -0.75 4.13 4.66 1lwsA1 VAL 51 HB 0.00 -0.08 -0.13 -0.04 2.12 1.87 1lwsA1 VAL 51 HG13 0.04 -0.01 -0.04 -0.04 0.97 0.92 1lwsA1 VAL 51 HG23 0.00 0.06 -0.11 -0.04 0.95 0.86 1lwsA1 GLN 52 H 0.05 0.78 0.31 -0.55 8.47 9.06 1lwsA1 GLN 52 HA 0.49 0.13 0.60 -0.75 4.36 4.82 1lwsA1 GLN 52 HB2 -0.09 -0.09 0.20 -0.04 2.15 2.13 1lwsA1 GLN 52 HB3 -0.08 0.54 0.39 -0.04 2.02 2.84 1lwsA1 GLN 52 HG2 0.02 -0.17 -0.49 -0.04 2.40 1.73 1lwsA1 GLN 52 HG3 0.24 -0.04 0.15 -0.04 2.39 2.71 1lwsA1 GLN 52 HE21 0.05 -0.03 0.03 -0.04 6.97 6.97 1lwsA1 GLN 52 HE22 0.16 0.02 0.12 -0.04 7.69 7.95 1lwsA1 LYS 53 H 0.30 0.42 0.22 -0.55 8.42 8.80 1lwsA1 LYS 53 HA 0.09 0.11 0.82 -0.75 4.32 4.58 1lwsA1 LYS 53 HB2 0.21 -0.02 -0.07 -0.04 1.87 1.96 1lwsA1 LYS 53 HB3 0.11 -0.03 -0.07 -0.04 1.79 1.75 1lwsA1 LYS 53 HG2 0.07 -0.00 -0.04 -0.04 1.46 1.45 1lwsA1 LYS 53 HG3 0.12 -0.03 -0.19 -0.04 1.46 1.32 1lwsA1 LYS 53 HD2 0.01 0.01 -0.18 -0.04 1.69 1.50 1lwsA1 LYS 53 HD3 0.09 0.01 -0.15 -0.04 1.68 1.59 1lwsA1 LYS 53 HE2 0.04 -0.02 -0.07 -0.04 2.99 2.90 1lwsA1 LYS 53 HE3 0.02 -0.02 -0.06 -0.04 2.99 2.89 1lwsA1 SER 54 H 0.04 0.27 0.20 -0.55 8.46 8.42 1lwsA1 SER 54 HA 0.05 0.16 0.75 -0.75 4.49 4.70 1lwsA1 SER 54 HB2 -0.10 -0.05 0.03 -0.04 3.95 3.78 1lwsA1 SER 54 HB3 -0.14 0.18 -0.17 -0.04 3.93 3.76 1lwsA1 GLN 55 H 0.09 0.20 0.08 -0.55 8.47 8.30 1lwsA1 GLN 55 HA 0.07 0.12 0.35 -0.75 4.36 4.15 1lwsA1 GLN 55 HB2 0.05 0.01 0.09 -0.04 2.15 2.26 1lwsA1 GLN 55 HB3 0.04 -0.00 0.15 -0.04 2.02 2.16 1lwsA1 GLN 55 HG2 0.04 0.02 -0.00 -0.04 2.40 2.42 1lwsA1 GLN 55 HG3 0.05 -0.00 0.07 -0.04 2.39 2.47 1lwsA1 GLN 55 HE21 0.00 0.00 -0.01 -0.04 6.97 6.93 1lwsA1 GLN 55 HE22 0.03 0.03 -0.00 -0.04 7.69 7.70 1lwsA1 HIS 56 H 0.26 0.25 -1.12 -0.55 8.41 7.24 1lwsA1 HIS 56 HA 0.08 -0.01 0.49 -0.75 4.63 4.44 1lwsA1 HIS 56 HB2 0.11 0.10 0.10 -0.04 3.26 3.54 1lwsA1 HIS 56 HB3 0.28 -0.07 -0.04 -0.04 3.20 3.32 1lwsA1 HIS 56 HD2 0.01 -0.14 -0.20 -0.04 6.97 6.60 1lwsA1 HIS 56 HE1 -0.04 0.07 0.10 -0.04 7.75 7.83 1lwsA1 ARG 57 H 0.07 0.00 0.25 -0.55 8.46 8.23 1lwsA1 ARG 57 HA -0.11 0.29 1.06 -0.75 4.34 4.83 1lwsA1 ARG 57 HB2 -0.03 -0.02 -0.05 -0.04 1.90 1.76 1lwsA1 ARG 57 HB3 -0.04 0.01 0.05 -0.04 1.80 1.78 1lwsA1 ARG 57 HG2 0.00 -0.01 -0.07 -0.04 1.67 1.55 1lwsA1 ARG 57 HG3 0.04 0.11 -0.45 -0.04 1.67 1.33 1lwsA1 ARG 57 HD2 0.00 -0.12 0.17 -0.04 3.22 3.23 1lwsA1 ARG 57 HD3 -0.01 -0.04 0.03 -0.04 3.22 3.15 1lwsA1 ALA 58 H 0.06 0.01 0.17 -0.55 8.40 8.10 1lwsA1 ALA 58 HA -0.01 0.04 0.36 -0.75 4.34 3.98 1lwsA1 ALA 58 HB3 0.08 0.03 0.11 -0.04 1.41 1.59 1lwsA1 HIS 59 H 0.71 0.09 -0.14 -0.55 8.41 8.52 1lwsA1 HIS 59 HA 0.02 0.20 0.44 -0.75 4.63 4.53 1lwsA1 HIS 59 HB2 0.02 0.01 -0.08 -0.04 3.26 3.18 1lwsA1 HIS 59 HB3 0.03 0.11 -0.00 -0.04 3.20 3.29 1lwsA1 HIS 59 HD2 0.03 0.01 -0.08 -0.04 6.97 6.89 1lwsA1 HIS 59 HE1 0.14 -0.13 -0.60 -0.04 7.75 7.12 1lwsA1 LYS 60 H -0.70 0.15 -0.28 -0.55 8.42 7.04 1lwsA1 LYS 60 HA -0.10 -0.00 0.29 -0.75 4.32 3.75 1lwsA1 LYS 60 HB2 -0.32 0.01 0.13 -0.04 1.87 1.65 1lwsA1 LYS 60 HB3 -0.14 0.00 0.05 -0.04 1.79 1.66 1lwsA1 LYS 60 HG2 -0.07 -0.03 -0.00 -0.04 1.46 1.32 1lwsA1 LYS 60 HG3 -0.06 -0.01 0.00 -0.04 1.46 1.36 1lwsA1 LYS 60 HD2 -0.03 -0.03 0.01 -0.04 1.69 1.60 1lwsA1 LYS 60 HD3 -0.05 -0.01 0.01 -0.04 1.68 1.59 1lwsA1 LYS 60 HE2 -0.20 0.02 0.04 -0.04 2.99 2.82 1lwsA1 LYS 60 HE3 -0.05 -0.01 0.03 -0.04 2.99 2.91 1lwsA1 SER 61 H -0.08 0.21 -0.21 -0.55 8.46 7.83 1lwsA1 SER 61 HA -0.03 0.06 0.57 -0.75 4.49 4.33 1lwsA1 SER 61 HB2 -0.02 0.01 0.14 -0.04 3.95 4.04 1lwsA1 SER 61 HB3 -0.02 -0.06 0.02 -0.04 3.93 3.84 1lwsA1 ASP 62 H -0.01 0.33 0.10 -0.55 8.40 8.27 1lwsA1 ASP 62 HA 0.00 0.10 0.85 -0.75 4.63 4.84 1lwsA1 ASP 62 HB2 0.01 -0.03 0.03 -0.04 2.71 2.67 1lwsA1 ASP 62 HB3 0.01 0.02 0.10 -0.04 2.70 2.79 1lwsA1 SER 63 H 0.01 0.12 0.17 -0.55 8.46 8.22 1lwsA1 SER 63 HA 0.04 0.23 0.96 -0.75 4.49 4.97 1lwsA1 SER 63 HB2 0.02 0.10 0.01 -0.04 3.95 4.04 1lwsA1 SER 63 HB3 0.01 -0.03 0.10 -0.04 3.93 3.97 1lwsA1 SER 64 H 0.03 0.24 0.13 -0.55 8.46 8.32 1lwsA1 SER 64 HA 0.02 0.00 0.23 -0.75 4.49 3.99 1lwsA1 SER 64 HB2 0.02 -0.02 -0.13 -0.04 3.95 3.78 1lwsA1 SER 64 HB3 0.02 0.10 0.27 -0.04 3.93 4.28 1lwsA1 ARG 65 H 0.04 0.16 -0.28 -0.55 8.46 7.83 1lwsA1 ARG 65 HA 0.04 0.06 0.53 -0.75 4.34 4.21 1lwsA1 ARG 65 HB2 0.04 0.06 -0.16 -0.04 1.90 1.80 1lwsA1 ARG 65 HB3 0.08 0.01 -0.06 -0.04 1.80 1.80 1lwsA1 ARG 65 HG2 0.05 0.04 -0.08 -0.04 1.67 1.64 1lwsA1 ARG 65 HG3 0.03 -0.03 -0.05 -0.04 1.67 1.58 1lwsA1 ARG 65 HD2 0.03 -0.00 -0.09 -0.04 3.22 3.12 1lwsA1 ARG 65 HD3 0.06 -0.06 -0.31 -0.04 3.22 2.87 1lwsA1 GLU 66 H 0.05 0.12 -0.02 -0.55 8.60 8.21 1lwsA1 GLU 66 HA 0.03 -0.05 0.27 -0.75 4.29 3.79 1lwsA1 GLU 66 HB2 0.09 -0.03 -0.02 -0.04 2.09 2.09 1lwsA1 GLU 66 HB3 0.05 0.10 -0.08 -0.04 1.99 2.02 1lwsA1 GLU 66 HG2 0.05 0.01 0.00 -0.04 2.34 2.36 1lwsA1 GLU 66 HG3 0.06 -0.01 0.06 -0.04 2.34 2.41 1lwsA1 VAL 67 H 0.00 0.04 0.12 -0.55 8.24 7.85 1lwsA1 VAL 67 HA -0.10 0.10 0.48 -0.75 4.13 3.85 1lwsA1 VAL 67 HB -0.04 -0.01 -0.07 -0.04 2.12 1.95 1lwsA1 VAL 67 HG13 -0.07 0.02 0.00 -0.04 0.97 0.88 1lwsA1 VAL 67 HG23 0.00 -0.01 0.06 -0.04 0.95 0.96 1lwsA1 PRO 68 HA -0.01 0.01 0.45 -0.51 4.44 4.39 1lwsA1 PRO 68 HB2 -0.12 0.01 0.03 -0.04 2.28 2.17 1lwsA1 PRO 68 HB3 0.17 0.09 0.06 -0.04 2.02 2.31 1lwsA1 PRO 68 HG2 0.17 -0.05 0.06 -0.04 2.03 2.17 1lwsA1 PRO 68 HG3 0.09 0.07 0.06 -0.04 2.03 2.21 1lwsA1 PRO 68 HD2 -0.35 0.08 0.18 -0.04 3.68 3.55 1lwsA1 PRO 68 HD3 -0.23 0.23 0.30 -0.04 3.65 3.91 1lwsA1 GLU 69 H -0.06 0.08 0.15 -0.55 8.60 8.22 1lwsA1 GLU 69 HA -0.08 0.01 0.43 -0.75 4.29 3.90 1lwsA1 GLU 69 HB2 -0.09 -0.03 0.06 -0.04 2.09 1.99 1lwsA1 GLU 69 HB3 -0.08 0.00 0.11 -0.04 1.99 1.98 1lwsA1 GLU 69 HG2 -0.11 0.06 -0.21 -0.04 2.34 2.05 1lwsA1 GLU 69 HG3 -0.10 0.02 -0.04 -0.04 2.34 2.17 1lwsA1 LEU 70 H -0.10 -0.02 0.12 -0.55 8.37 7.82 1lwsA1 LEU 70 HA -0.16 0.20 0.76 -0.75 4.35 4.40 1lwsA1 LEU 70 HB2 -0.16 0.11 -0.65 -0.04 1.64 0.90 1lwsA1 LEU 70 HB3 -0.10 -0.02 -0.07 -0.04 1.64 1.40 1lwsA1 LEU 70 HG -0.11 0.02 0.03 -0.04 1.64 1.54 1lwsA1 LEU 70 HD13 -0.28 -0.01 -0.02 -0.04 0.93 0.58 1lwsA1 LEU 70 HD23 -0.18 -0.03 -0.08 -0.04 0.89 0.56 1lwsA1 LEU 71 H -0.13 -0.03 0.09 -0.55 8.37 7.75 1lwsA1 LEU 71 HA -0.17 -0.03 0.44 -0.75 4.35 3.83 1lwsA1 LEU 71 HB2 -0.34 0.47 0.47 -0.04 1.64 2.21 1lwsA1 LEU 71 HB3 -0.49 -0.03 0.07 -0.04 1.64 1.15 1lwsA1 LEU 71 HG -0.37 -0.04 -0.21 -0.04 1.64 0.99 1lwsA1 LEU 71 HD13 -0.75 0.02 -0.07 -0.04 0.93 0.09 1lwsA1 LEU 71 HD23 -0.37 0.01 -0.03 -0.04 0.89 0.46 1lwsA1 LYS 72 H -0.02 0.21 0.25 -0.55 8.42 8.31 1lwsA1 LYS 72 HA 0.08 0.21 0.67 -0.75 4.32 4.52 1lwsA1 LYS 72 HB2 -0.01 0.16 0.21 -0.04 1.87 2.18 1lwsA1 LYS 72 HB3 -0.01 0.02 -0.02 -0.04 1.79 1.74 1lwsA1 LYS 72 HG2 -0.03 -0.21 -0.06 -0.04 1.46 1.12 1lwsA1 LYS 72 HG3 0.00 -0.01 -0.15 -0.04 1.46 1.26 1lwsA1 LYS 72 HD2 -0.02 0.04 -0.09 -0.04 1.69 1.58 1lwsA1 LYS 72 HD3 -0.03 0.03 -0.12 -0.04 1.68 1.52 1lwsA1 LYS 72 HE2 -0.04 -0.10 -0.02 -0.04 2.99 2.78 1lwsA1 LYS 72 HE3 -0.02 -0.01 -0.06 -0.04 2.99 2.86 1lwsA1 PHE 73 H -0.15 0.78 0.48 -0.55 8.34 8.89 1lwsA1 PHE 73 HA 0.01 0.02 0.52 -0.75 4.62 4.42 1lwsA1 PHE 73 HB2 0.08 -0.08 0.13 -0.04 3.15 3.23 1lwsA1 PHE 73 HB3 -0.06 0.09 0.01 -0.04 3.06 3.06 1lwsA1 PHE 73 HD2 0.16 -0.05 -0.30 -0.04 7.28 7.06 1lwsA1 PHE 73 HE2 -0.09 0.03 -0.12 -0.04 7.38 7.16 1lwsA1 PHE 73 HZ -0.04 0.01 -0.07 -0.04 7.32 7.18 1lwsA1 THR 74 H 0.30 0.10 0.17 -0.55 8.28 8.31 1lwsA1 THR 74 HA 0.00 0.52 1.17 -0.75 4.39 5.33 1lwsA1 THR 74 HB 0.11 -0.16 0.18 -0.04 4.32 4.41 1lwsA1 THR 74 HG23 0.08 0.05 -0.13 -0.04 1.22 1.18 1lwsA1 CYS 75 H 0.04 0.33 0.18 -0.55 8.50 8.49 1lwsA1 CYS 75 HA 0.04 0.06 1.01 -0.75 4.58 4.94 1lwsA1 CYS 75 HB2 -0.42 0.11 0.16 -0.04 2.97 2.77 1lwsA1 CYS 75 HB3 -0.13 -0.13 -0.05 -0.04 2.97 2.63 1lwsA1 ASN 76 H -0.07 0.59 0.24 -0.55 8.53 8.74 1lwsA1 ASN 76 HA 0.07 0.24 0.25 -0.75 4.76 4.56 1lwsA1 ASN 76 HB2 -0.01 -0.09 0.02 -0.04 2.88 2.77 1lwsA1 ASN 76 HB3 -0.09 0.10 -0.03 -0.04 2.79 2.73 1lwsA1 ASN 76 HD21 -0.10 -0.03 -0.02 -0.04 7.03 6.84 1lwsA1 ASN 76 HD22 -0.10 0.47 0.23 -0.04 7.74 8.31 1lwsA1 ALA 77 H -0.01 0.33 0.21 -0.55 8.40 8.38 1lwsA1 ALA 77 HA -0.75 0.12 0.40 -0.75 4.34 3.35 1lwsA1 ALA 77 HB3 -0.01 -0.00 0.12 -0.04 1.41 1.48 1lwsA1 THR 78 H -0.11 0.08 -0.29 -0.55 8.28 7.41 1lwsA1 THR 78 HA -0.10 0.15 0.81 -0.75 4.39 4.49 1lwsA1 THR 78 HB -0.10 0.05 -0.03 -0.04 4.32 4.19 1lwsA1 THR 78 HG23 -0.05 -0.00 -0.02 -0.04 1.22 1.11 1lwsA1 HIS 79 H -0.06 0.30 -0.28 -0.55 8.41 7.83 1lwsA1 HIS 79 HA -0.16 0.06 0.38 -0.75 4.63 4.16 1lwsA1 HIS 79 HB2 -0.22 -0.00 0.14 -0.04 3.26 3.13 1lwsA1 HIS 79 HB3 -0.14 0.06 0.05 -0.04 3.20 3.12 1lwsA1 HIS 79 HD2 -0.58 0.21 -0.01 -0.04 6.97 6.54 1lwsA1 HIS 79 HE1 0.00 -0.16 0.12 -0.04 7.75 7.67 1lwsA1 GLU 80 H -0.62 0.22 0.12 -0.55 8.60 7.78 1lwsA1 GLU 80 HA -0.08 0.03 0.39 -0.75 4.29 3.87 1lwsA1 GLU 80 HB2 -0.57 0.06 0.11 -0.04 2.09 1.64 1lwsA1 GLU 80 HB3 -0.33 0.03 -0.14 -0.04 1.99 1.51 1lwsA1 GLU 80 HG2 -0.19 -0.06 -0.14 -0.04 2.34 1.91 1lwsA1 GLU 80 HG3 -0.24 0.05 -0.07 -0.04 2.34 2.04 1lwsA1 LEU 81 H 0.01 0.87 0.26 -0.55 8.37 8.96 1lwsA1 LEU 81 HA 0.15 0.05 0.56 -0.75 4.35 4.36 1lwsA1 LEU 81 HB2 -0.04 0.01 0.10 -0.04 1.64 1.67 1lwsA1 LEU 81 HB3 -0.01 0.02 -0.04 -0.04 1.64 1.57 1lwsA1 LEU 81 HG 0.08 0.02 0.06 -0.04 1.64 1.76 1lwsA1 LEU 81 HD13 0.22 -0.00 -0.08 -0.04 0.93 1.02 1lwsA1 LEU 81 HD23 0.18 -0.01 -0.10 -0.04 0.89 0.92 1lwsA1 VAL 82 H -0.02 0.21 0.15 -0.55 8.24 8.03 1lwsA1 VAL 82 HA -0.13 0.10 0.73 -0.75 4.13 4.07 1lwsA1 VAL 82 HB -0.08 0.06 0.19 -0.04 2.12 2.26 1lwsA1 VAL 82 HG13 -0.04 0.00 -0.11 -0.04 0.97 0.78 1lwsA1 VAL 82 HG23 0.06 -0.01 -0.11 -0.04 0.95 0.85 1lwsA1 VAL 83 H -0.49 0.31 0.16 -0.55 8.24 7.66 1lwsA1 VAL 83 HA -0.43 0.23 1.04 -0.75 4.13 4.23 1lwsA1 VAL 83 HB -0.60 0.07 0.06 -0.04 2.12 1.61 1lwsA1 VAL 83 HG13 -0.27 -0.03 -0.26 -0.04 0.97 0.37 1lwsA1 VAL 83 HG23 -1.67 -0.02 -0.24 -0.04 0.95 -1.02 1lwsA1 ARG 84 H -0.64 0.66 0.41 -0.55 8.46 8.33 1lwsA1 ARG 84 HA -0.34 0.27 0.92 -0.75 4.34 4.44 1lwsA1 ARG 84 HB2 -0.56 0.01 -0.19 -0.04 1.90 1.11 1lwsA1 ARG 84 HB3 -1.19 -0.03 -0.07 -0.04 1.80 0.47 1lwsA1 ARG 84 HG2 -1.02 -0.09 -0.11 -0.04 1.67 0.41 1lwsA1 ARG 84 HG3 -0.61 0.13 0.07 -0.04 1.67 1.22 1lwsA1 ARG 84 HD2 -0.46 -0.04 -0.10 -0.04 3.22 2.57 1lwsA1 ARG 84 HD3 -0.35 0.03 -0.20 -0.04 3.22 2.67 1lwsA1 THR 85 H 0.02 0.37 0.26 -0.55 8.28 8.39 1lwsA1 THR 85 HA -0.08 0.28 0.72 -0.75 4.39 4.56 1lwsA1 THR 85 HB 0.85 -0.09 -0.08 -0.04 4.32 4.96 1lwsA1 THR 85 HG23 -0.03 0.03 -0.19 -0.04 1.22 0.98 1lwsA1 PRO 86 HA 0.11 0.25 0.65 -0.51 4.44 4.93 1lwsA1 PRO 86 HB2 0.06 -0.08 -0.01 -0.04 2.28 2.22 1lwsA1 PRO 86 HB3 0.14 0.06 0.05 -0.04 2.02 2.23 1lwsA1 PRO 86 HG2 0.24 0.03 0.09 -0.04 2.03 2.35 1lwsA1 PRO 86 HG3 0.29 0.03 0.07 -0.04 2.03 2.37 1lwsA1 PRO 86 HD2 0.12 0.28 0.25 -0.04 3.68 4.29 1lwsA1 PRO 86 HD3 0.24 0.13 0.08 -0.04 3.65 4.05 1lwsA1 ARG 87 H 0.00 0.54 0.13 -0.55 8.46 8.58 1lwsA1 ARG 87 HA 0.14 0.12 0.67 -0.75 4.34 4.51 1lwsA1 ARG 87 HB2 -0.08 0.01 0.11 -0.04 1.90 1.90 1lwsA1 ARG 87 HB3 -0.00 0.05 -0.00 -0.04 1.80 1.80 1lwsA1 ARG 87 HG2 -1.31 0.02 -0.16 -0.04 1.67 0.18 1lwsA1 ARG 87 HG3 -0.67 -0.14 -0.46 -0.04 1.67 0.36 1lwsA1 ARG 87 HD2 -0.42 -0.07 -0.17 -0.04 3.22 2.51 1lwsA1 ARG 87 HD3 -0.28 0.28 -0.13 -0.04 3.22 3.04 1lwsA1 SER 88 H 0.70 0.13 0.12 -0.55 8.46 8.85 1lwsA1 SER 88 HA 0.21 0.29 1.05 -0.75 4.49 5.29 1lwsA1 SER 88 HB2 0.22 0.00 0.01 -0.04 3.95 4.14 1lwsA1 SER 88 HB3 0.58 0.03 -0.15 -0.04 3.93 4.35 1lwsA1 VAL 89 H 0.02 0.28 0.12 -0.55 8.24 8.11 1lwsA1 VAL 89 HA -0.23 0.36 0.76 -0.75 4.13 4.26 1lwsA1 VAL 89 HB -0.60 0.10 0.03 -0.04 2.12 1.61 1lwsA1 VAL 89 HG13 0.05 -0.01 -0.14 -0.04 0.97 0.82 1lwsA1 VAL 89 HG23 -0.11 -0.02 -0.18 -0.04 0.95 0.60 1lwsA1 ARG 90 H -0.10 0.49 0.28 -0.55 8.46 8.57 1lwsA1 ARG 90 HA -0.01 0.17 0.88 -0.75 4.34 4.62 1lwsA1 ARG 90 HB2 -0.01 0.01 -0.10 -0.04 1.90 1.76 1lwsA1 ARG 90 HB3 -0.02 0.05 -0.07 -0.04 1.80 1.73 1lwsA1 ARG 90 HG2 -0.09 0.03 -0.01 -0.04 1.67 1.55 1lwsA1 ARG 90 HG3 -0.05 -0.10 0.06 -0.04 1.67 1.54 1lwsA1 ARG 90 HD2 -0.02 -0.00 -0.10 -0.04 3.22 3.06 1lwsA1 ARG 90 HD3 -0.03 0.04 -0.08 -0.04 3.22 3.10 1lwsA1 ARG 91 H 0.01 0.17 0.09 -0.55 8.46 8.18 1lwsA1 ARG 91 HA 0.02 0.23 0.91 -0.75 4.34 4.75 1lwsA1 ARG 91 HB2 0.03 0.01 0.08 -0.04 1.90 1.98 1lwsA1 ARG 91 HB3 0.04 -0.06 0.20 -0.04 1.80 1.95 1lwsA1 ARG 91 HG2 0.10 0.18 -0.09 -0.04 1.67 1.83 1lwsA1 ARG 91 HG3 0.09 0.03 0.08 -0.04 1.67 1.83 1lwsA1 ARG 91 HD2 0.10 -0.04 -0.02 -0.04 3.22 3.21 1lwsA1 ARG 91 HD3 0.22 -0.03 -0.06 -0.04 3.22 3.31 1lwsA1 LEU 92 H 0.02 0.18 0.03 -0.55 8.37 8.05 1lwsA1 LEU 92 HA 0.01 0.11 0.62 -0.75 4.35 4.34 1lwsA1 LEU 92 HB2 0.00 0.00 -0.05 -0.04 1.64 1.56 1lwsA1 LEU 92 HB3 0.01 -0.04 -0.00 -0.04 1.64 1.56 1lwsA1 LEU 92 HG 0.01 -0.02 -0.11 -0.04 1.64 1.47 1lwsA1 LEU 92 HD13 0.01 -0.02 -0.47 -0.04 0.93 0.41 1lwsA1 LEU 92 HD23 -0.00 -0.04 -0.02 -0.04 0.89 0.79 1lwsA1 SER 93 H -0.00 0.22 0.14 -0.55 8.46 8.27 1lwsA1 SER 93 HA -0.01 0.16 0.76 -0.75 4.49 4.65 1lwsA1 SER 93 HB2 -0.05 -0.03 0.07 -0.04 3.95 3.90 1lwsA1 SER 93 HB3 -0.13 0.04 0.02 -0.04 3.93 3.82 1lwsA1 ARG 94 H -0.06 0.36 0.14 -0.55 8.46 8.35 1lwsA1 ARG 94 HA -0.04 0.13 0.72 -0.75 4.34 4.39 1lwsA1 ARG 94 HB2 -0.01 0.02 -0.40 -0.04 1.90 1.46 1lwsA1 ARG 94 HB3 -0.01 0.03 -0.13 -0.04 1.80 1.64 1lwsA1 ARG 94 HG2 -0.02 -0.21 0.06 -0.04 1.67 1.45 1lwsA1 ARG 94 HG3 -0.01 0.02 -0.01 -0.04 1.67 1.63 1lwsA1 ARG 94 HD2 -0.01 -0.04 -0.28 -0.04 3.22 2.84 1lwsA1 ARG 94 HD3 -0.01 0.00 -0.10 -0.04 3.22 3.07 1lwsA1 THR 95 H -0.03 0.20 0.12 -0.55 8.28 8.02 1lwsA1 THR 95 HA -0.05 0.31 0.94 -0.75 4.39 4.84 1lwsA1 THR 95 HB -0.03 0.09 -0.05 -0.04 4.32 4.28 1lwsA1 THR 95 HG23 -0.06 -0.02 -0.09 -0.04 1.22 1.01 1lwsA1 ILE 96 H -0.02 0.33 0.07 -0.55 8.25 8.08 1lwsA1 ILE 96 HA -0.01 0.23 0.76 -0.75 4.18 4.40 1lwsA1 ILE 96 HB -0.01 -0.23 0.24 -0.04 1.89 1.85 1lwsA1 ILE 96 HG12 -0.01 -0.20 -0.08 -0.04 1.49 1.15 1lwsA1 ILE 96 HG13 -0.01 0.01 0.02 -0.04 1.21 1.20 1lwsA1 ILE 96 HG23 -0.01 0.03 -0.06 -0.04 0.93 0.85 1lwsA1 ILE 96 HD13 -0.01 0.03 0.02 -0.04 0.88 0.88 1lwsA1 LYS 97 H -0.01 0.14 0.12 -0.55 8.42 8.12 1lwsA1 LYS 97 HA -0.01 0.09 0.28 -0.75 4.32 3.93 1lwsA1 LYS 97 HB2 -0.01 -0.04 0.10 -0.04 1.87 1.88 1lwsA1 LYS 97 HB3 -0.01 0.03 0.12 -0.04 1.79 1.89 1lwsA1 LYS 97 HG2 -0.01 0.04 0.09 -0.04 1.46 1.54 1lwsA1 LYS 97 HG3 -0.01 -0.01 0.10 -0.04 1.46 1.50 1lwsA1 LYS 97 HD2 -0.01 0.01 0.04 -0.04 1.69 1.70 1lwsA1 LYS 97 HD3 -0.00 -0.01 0.04 -0.04 1.68 1.67 1lwsA1 LYS 97 HE2 -0.01 -0.00 0.06 -0.04 2.99 2.99 1lwsA1 LYS 97 HE3 -0.01 0.01 0.06 -0.04 2.99 3.01 1lwsA1 GLY 98 H -0.02 0.10 -0.91 -0.55 8.43 7.06 1lwsA1 GLY 98 HA2 -0.02 0.07 0.38 -0.51 4.01 3.93 1lwsA1 GLY 98 HA3 -0.01 0.02 0.42 -0.51 4.01 3.93 1lwsA1 VAL 99 H -0.02 0.04 -0.05 -0.55 8.24 7.66 1lwsA1 VAL 99 HA -0.04 0.26 0.60 -0.75 4.13 4.21 1lwsA1 VAL 99 HB -0.02 0.04 0.03 -0.04 2.12 2.13 1lwsA1 VAL 99 HG13 -0.01 0.00 0.05 -0.04 0.97 0.96 1lwsA1 VAL 99 HG23 -0.04 0.03 0.15 -0.04 0.95 1.04 1lwsA1 PHE 102 HA -0.02 -0.06 0.29 -0.75 4.62 4.07 1lwsA1 PHE 102 HB2 0.11 -0.11 0.04 -0.04 3.15 3.15 1lwsA1 PHE 102 HB3 0.10 -0.04 0.20 -0.04 3.06 3.28 1lwsA1 PHE 102 HD2 -0.38 0.02 -0.09 -0.04 7.28 6.79 1lwsA1 PHE 102 HE2 -0.18 0.10 0.16 -0.04 7.38 7.42 1lwsA1 PHE 102 HZ -0.07 0.04 -0.01 -0.04 7.32 7.23 1lwsA1 GLU 103 H 0.28 0.22 0.25 -0.55 8.60 8.81 1lwsA1 GLU 103 HA 0.15 -0.03 0.44 -0.75 4.29 4.09 1lwsA1 GLU 103 HB2 0.07 0.29 -0.06 -0.04 2.09 2.35 1lwsA1 GLU 103 HB3 0.05 0.16 -0.11 -0.04 1.99 2.06 1lwsA1 GLU 103 HG2 0.02 -0.06 -0.12 -0.04 2.34 2.14 1lwsA1 GLU 103 HG3 0.05 -0.10 -0.12 -0.04 2.34 2.12 1lwsA1 VAL 104 H 0.03 0.14 0.06 -0.55 8.24 7.92 1lwsA1 VAL 104 HA -0.01 0.12 0.82 -0.75 4.13 4.31 1lwsA1 VAL 104 HB -0.02 0.08 0.19 -0.04 2.12 2.33 1lwsA1 VAL 104 HG13 -0.07 0.05 -0.17 -0.04 0.97 0.74 1lwsA1 VAL 104 HG23 0.01 -0.05 -0.19 -0.04 0.95 0.68 1lwsA1 ILE 105 H -0.07 0.38 0.29 -0.55 8.25 8.30 1lwsA1 ILE 105 HA -0.09 0.37 1.10 -0.75 4.18 4.80 1lwsA1 ILE 105 HB -0.11 -0.02 0.09 -0.04 1.89 1.81 1lwsA1 ILE 105 HG12 -0.04 -0.05 -0.20 -0.04 1.49 1.16 1lwsA1 ILE 105 HG13 -0.03 -0.01 -0.00 -0.04 1.21 1.13 1lwsA1 ILE 105 HG23 -0.12 -0.01 -0.15 -0.04 0.93 0.62 1lwsA1 ILE 105 HD13 -0.02 0.00 -0.07 -0.04 0.88 0.75 1lwsA1 THR 106 H -0.16 0.51 0.37 -0.55 8.28 8.45 1lwsA1 THR 106 HA -0.37 0.26 0.85 -0.75 4.39 4.37 1lwsA1 THR 106 HB -0.66 0.10 0.07 -0.04 4.32 3.79 1lwsA1 THR 106 HG23 -0.56 -0.01 -0.16 -0.04 1.22 0.45 1lwsA1 PHE 107 H 0.07 0.43 0.25 -0.55 8.34 8.54 1lwsA1 PHE 107 HA 0.10 0.07 0.73 -0.75 4.62 4.77 1lwsA1 PHE 107 HB2 0.28 -0.12 0.33 -0.04 3.15 3.60 1lwsA1 PHE 107 HB3 0.29 0.10 0.03 -0.04 3.06 3.43 1lwsA1 PHE 107 HD2 0.12 -0.14 -0.06 -0.04 7.28 7.16 1lwsA1 PHE 107 HE2 0.11 -0.11 -0.17 -0.04 7.38 7.18 1lwsA1 PHE 107 HZ 0.09 0.00 -0.21 -0.04 7.32 7.17 1lwsA1 GLU 108 H 0.16 0.66 0.27 -0.55 8.60 9.14 1lwsA1 GLU 108 HA 0.20 0.29 0.92 -0.75 4.29 4.95 1lwsA1 GLU 108 HB2 0.04 0.03 0.06 -0.04 2.09 2.17 1lwsA1 GLU 108 HB3 0.02 0.02 0.10 -0.04 1.99 2.09 1lwsA1 GLU 108 HG2 0.31 0.08 -0.11 -0.04 2.34 2.58 1lwsA1 GLU 108 HG3 0.19 -0.10 -0.53 -0.04 2.34 1.86 1lwsA1 GLY 110 HA2 -0.11 -0.13 0.26 -0.51 4.01 3.52 1lwsA1 GLY 110 HA3 -0.10 -0.07 0.10 -0.51 4.01 3.43 1lwsA1 GLN 111 H -0.06 0.08 0.14 -0.55 8.47 8.08 1lwsA1 GLN 111 HA -0.05 0.39 0.95 -0.75 4.36 4.88 1lwsA1 GLN 111 HB2 -0.03 -0.07 -0.02 -0.04 2.15 1.98 1lwsA1 GLN 111 HB3 -0.03 -0.02 0.01 -0.04 2.02 1.95 1lwsA1 GLN 111 HG2 -0.05 0.07 -0.17 -0.04 2.40 2.22 1lwsA1 GLN 111 HG3 -0.06 -0.08 -0.29 -0.04 2.39 1.93 1lwsA1 GLN 111 HE21 -0.03 -0.04 -0.04 -0.04 6.97 6.83 1lwsA1 GLN 111 HE22 -0.04 0.01 -0.05 -0.04 7.69 7.57 1lwsA1 LYS 112 H -0.02 0.42 0.20 -0.55 8.42 8.46 1lwsA1 LYS 112 HA -0.01 -0.03 0.46 -0.75 4.32 3.99 1lwsA1 LYS 112 HB2 -0.01 0.08 -0.49 -0.04 1.87 1.40 1lwsA1 LYS 112 HB3 0.00 0.03 -0.14 -0.04 1.79 1.64 1lwsA1 LYS 112 HG2 -0.01 -0.09 0.16 -0.04 1.46 1.48 1lwsA1 LYS 112 HG3 -0.00 0.00 0.01 -0.04 1.46 1.43 1lwsA1 LYS 112 HD2 0.01 0.06 -0.08 -0.04 1.69 1.64 1lwsA1 LYS 112 HD3 0.00 0.01 0.04 -0.04 1.68 1.69 1lwsA1 LYS 112 HE2 0.01 0.05 0.02 -0.04 2.99 3.03 1lwsA1 LYS 112 HE3 0.01 0.01 0.02 -0.04 2.99 2.99 1lwsA1 LYS 113 H -0.00 0.09 0.14 -0.55 8.42 8.09 1lwsA1 LYS 113 HA -0.00 0.12 0.76 -0.75 4.32 4.45 1lwsA1 LYS 113 HB2 -0.00 -0.07 0.09 -0.04 1.87 1.84 1lwsA1 LYS 113 HB3 -0.00 -0.08 0.15 -0.04 1.79 1.81 1lwsA1 LYS 113 HG2 0.00 -0.10 -0.12 -0.04 1.46 1.20 1lwsA1 LYS 113 HG3 0.00 0.41 -0.22 -0.04 1.46 1.61 1lwsA1 LYS 113 HD2 -0.00 0.06 0.02 -0.04 1.69 1.73 1lwsA1 LYS 113 HD3 -0.00 -0.15 -0.00 -0.04 1.68 1.49 1lwsA1 LYS 113 HE2 0.00 -0.08 -0.06 -0.04 2.99 2.81 1lwsA1 LYS 113 HE3 0.00 0.33 -0.15 -0.04 2.99 3.13 1lwsA1 ALA 114 H 0.00 0.50 0.25 -0.55 8.40 8.61 1lwsA1 ALA 114 HA 0.01 0.12 0.58 -0.75 4.34 4.30 1lwsA1 ALA 114 HB3 0.01 -0.03 0.06 -0.04 1.41 1.40 1lwsA1 PRO 115 HA 0.01 0.06 0.45 -0.51 4.44 4.45 1lwsA1 PRO 115 HB2 0.01 -0.08 0.09 -0.04 2.28 2.27 1lwsA1 PRO 115 HB3 0.01 -0.00 0.10 -0.04 2.02 2.09 1lwsA1 PRO 115 HG2 0.02 0.03 0.10 -0.04 2.03 2.14 1lwsA1 PRO 115 HG3 0.02 0.07 0.09 -0.04 2.03 2.16 1lwsA1 PRO 115 HD2 0.02 0.02 0.21 -0.04 3.68 3.88 1lwsA1 PRO 115 HD3 0.02 0.19 0.20 -0.04 3.65 4.02 1lwsA1 ASP 116 H 0.01 0.01 -0.18 -0.55 8.40 7.69 1lwsA1 ASP 116 HA 0.01 0.16 0.58 -0.75 4.63 4.62 1lwsA1 ASP 116 HB2 0.00 -0.22 0.18 -0.04 2.71 2.63 1lwsA1 ASP 116 HB3 0.01 0.04 0.08 -0.04 2.70 2.78 1lwsA1 GLY 117 H 0.00 0.07 0.11 -0.55 8.43 8.06 1lwsA1 GLY 117 HA2 0.00 0.14 0.37 -0.51 4.01 4.01 1lwsA1 GLY 117 HA3 0.00 -0.03 0.31 -0.51 4.01 3.77 1lwsA1 ARG 118 H 0.00 -0.07 -0.23 -0.55 8.46 7.60 1lwsA1 ARG 118 HA -0.00 -0.05 0.28 -0.75 4.34 3.82 1lwsA1 ARG 118 HB2 0.00 -0.03 -0.04 -0.04 1.90 1.78 1lwsA1 ARG 118 HB3 -0.00 0.07 -0.11 -0.04 1.80 1.72 1lwsA1 ARG 118 HG2 -0.01 0.05 0.01 -0.04 1.67 1.68 1lwsA1 ARG 118 HG3 -0.00 -0.11 0.04 -0.04 1.67 1.55 1lwsA1 ARG 118 HD2 -0.00 -0.01 -0.00 -0.04 3.22 3.16 1lwsA1 ARG 118 HD3 -0.00 -0.03 -0.02 -0.04 3.22 3.13 1lwsA1 ILE 119 H -0.00 0.10 0.10 -0.55 8.25 7.90 1lwsA1 ILE 119 HA -0.00 0.23 0.91 -0.75 4.18 4.57 1lwsA1 ILE 119 HB -0.01 -0.07 0.19 -0.04 1.89 1.96 1lwsA1 ILE 119 HG12 -0.01 -0.07 -0.02 -0.04 1.49 1.35 1lwsA1 ILE 119 HG13 -0.01 -0.06 -0.00 -0.04 1.21 1.10 1lwsA1 ILE 119 HG23 -0.01 0.00 -0.11 -0.04 0.93 0.77 1lwsA1 ILE 119 HD13 -0.00 0.04 -0.13 -0.04 0.88 0.74 1lwsA1 VAL 120 H 0.00 0.38 0.16 -0.55 8.24 8.23 1lwsA1 VAL 120 HA 0.01 0.04 0.75 -0.75 4.13 4.17 1lwsA1 VAL 120 HB 0.04 0.11 0.04 -0.04 2.12 2.26 1lwsA1 VAL 120 HG13 0.01 -0.03 -0.11 -0.04 0.97 0.80 1lwsA1 VAL 120 HG23 0.02 0.04 -0.06 -0.04 0.95 0.91 1lwsA1 GLU 121 H 0.01 0.04 0.22 -0.55 8.60 8.33 1lwsA1 GLU 121 HA -0.07 0.23 0.71 -0.75 4.29 4.40 1lwsA1 GLU 121 HB2 -0.01 -0.11 0.18 -0.04 2.09 2.11 1lwsA1 GLU 121 HB3 -0.06 0.03 -0.01 -0.04 1.99 1.91 1lwsA1 GLU 121 HG2 -0.10 0.17 0.07 -0.04 2.34 2.44 1lwsA1 GLU 121 HG3 -0.04 -0.08 0.01 -0.04 2.34 2.19 1lwsA1 LEU 122 H -0.23 0.81 0.34 -0.55 8.37 8.75 1lwsA1 LEU 122 HA -0.73 -0.04 0.19 -0.75 4.35 3.02 1lwsA1 LEU 122 HB2 -0.02 -0.10 0.03 -0.04 1.64 1.51 1lwsA1 LEU 122 HB3 0.13 0.12 0.20 -0.04 1.64 2.05 1lwsA1 LEU 122 HG -0.04 -0.05 -1.08 -0.04 1.64 0.43 1lwsA1 LEU 122 HD13 -0.08 0.04 -0.57 -0.04 0.93 0.28 1lwsA1 LEU 122 HD23 0.05 -0.02 -0.29 -0.04 0.89 0.58 1lwsA1 VAL 123 H -0.49 0.07 0.04 -0.55 8.24 7.32 1lwsA1 VAL 123 HA -0.36 0.54 0.96 -0.75 4.13 4.52 1lwsA1 VAL 123 HB -0.16 -0.12 -0.08 -0.04 2.12 1.72 1lwsA1 VAL 123 HG13 0.00 -0.00 -0.09 -0.04 0.97 0.84 1lwsA1 VAL 123 HG23 -1.24 0.00 -0.17 -0.04 0.95 -0.50 1lwsA1 LYS 124 H -0.03 0.67 0.35 -0.55 8.42 8.86 1lwsA1 LYS 124 HA 0.07 -0.02 0.81 -0.75 4.32 4.43 1lwsA1 LYS 124 HB2 -0.02 0.03 -0.07 -0.04 1.87 1.77 1lwsA1 LYS 124 HB3 0.00 -0.01 0.02 -0.04 1.79 1.76 1lwsA1 LYS 124 HG2 -0.00 -0.00 -0.10 -0.04 1.46 1.32 1lwsA1 LYS 124 HG3 -0.05 0.08 -0.62 -0.04 1.46 0.82 1lwsA1 LYS 124 HD2 -0.02 0.10 -0.20 -0.04 1.69 1.53 1lwsA1 LYS 124 HD3 -0.03 -0.03 -0.06 -0.04 1.68 1.52 1lwsA1 LYS 124 HE2 -0.01 -0.04 0.02 -0.04 2.99 2.91 1lwsA1 LYS 124 HE3 -0.00 -0.01 0.01 -0.04 2.99 2.95 1lwsA1 GLU 125 H 0.07 0.04 0.20 -0.55 8.60 8.36 1lwsA1 GLU 125 HA -0.05 0.21 0.62 -0.75 4.29 4.31 1lwsA1 GLU 125 HB2 0.04 -0.14 0.15 -0.04 2.09 2.10 1lwsA1 GLU 125 HB3 -0.05 -0.02 0.16 -0.04 1.99 2.05 1lwsA1 GLU 125 HG2 -0.14 0.07 -0.11 -0.04 2.34 2.11 1lwsA1 GLU 125 HG3 -0.21 0.01 -0.07 -0.04 2.34 2.03 1lwsA1 VAL 126 H -0.08 0.95 0.48 -0.55 8.24 9.04 1lwsA1 VAL 126 HA -0.03 0.17 1.21 -0.75 4.13 4.73 1lwsA1 VAL 126 HB -0.01 0.03 0.15 -0.04 2.12 2.25 1lwsA1 VAL 126 HG13 -0.01 -0.01 -0.17 -0.04 0.97 0.74 1lwsA1 VAL 126 HG23 -0.00 0.01 -0.15 -0.04 0.95 0.76 1lwsA1 SER 127 H -0.03 0.14 0.19 -0.55 8.46 8.21 1lwsA1 SER 127 HA -0.04 0.24 0.90 -0.75 4.49 4.84 1lwsA1 SER 127 HB2 -0.03 -0.02 0.02 -0.04 3.95 3.87 1lwsA1 SER 127 HB3 -0.02 0.00 0.08 -0.04 3.93 3.95 1lwsA1 LYS 128 H -0.00 0.11 0.08 -0.55 8.42 8.05 1lwsA1 LYS 128 HA 0.01 0.03 0.55 -0.75 4.32 4.15 1lwsA1 LYS 128 HB2 -0.01 -0.06 0.00 -0.04 1.87 1.76 1lwsA1 LYS 128 HB3 -0.01 0.12 0.04 -0.04 1.79 1.90 1lwsA1 LYS 128 HG2 -0.02 -0.01 0.22 -0.04 1.46 1.61 1lwsA1 LYS 128 HG3 -0.02 -0.02 -0.03 -0.04 1.46 1.34 1lwsA1 LYS 128 HD2 -0.02 0.02 -0.63 -0.04 1.69 1.02 1lwsA1 LYS 128 HD3 -0.03 -0.30 -0.13 -0.04 1.68 1.17 1lwsA1 LYS 128 HE2 -0.08 0.30 0.21 -0.04 2.99 3.38 1lwsA1 LYS 128 HE3 -0.08 -0.04 -0.10 -0.04 2.99 2.74 1lwsA1 SER 129 H 0.06 0.26 0.17 -0.55 8.46 8.40 1lwsA1 SER 129 HA 0.20 0.08 0.77 -0.75 4.49 4.79 1lwsA1 SER 129 HB2 0.16 0.62 0.02 -0.04 3.95 4.71 1lwsA1 SER 129 HB3 0.10 -0.23 0.17 -0.04 3.93 3.93 1lwsA1 TYR 130 H 0.87 0.00 0.01 -0.55 8.29 8.62 1lwsA1 TYR 130 HA 0.04 0.18 0.85 -0.75 4.56 4.87 1lwsA1 TYR 130 HB2 0.03 0.03 0.12 -0.04 3.06 3.21 1lwsA1 TYR 130 HB3 0.01 -0.03 -0.07 -0.04 2.98 2.85 1lwsA1 TYR 130 HD2 0.01 -0.00 0.01 -0.04 7.15 7.14 1lwsA1 TYR 130 HE2 -0.23 -0.02 -0.06 -0.04 6.85 6.50 1lwsA1 PRO 131 HA -0.03 0.09 0.60 -0.51 4.44 4.59 1lwsA1 PRO 131 HB2 0.01 -0.04 0.10 -0.04 2.28 2.30 1lwsA1 PRO 131 HB3 -0.00 -0.02 0.10 -0.04 2.02 2.06 1lwsA1 PRO 131 HG2 0.05 0.04 0.07 -0.04 2.03 2.15 1lwsA1 PRO 131 HG3 0.04 0.07 0.03 -0.04 2.03 2.12 1lwsA1 PRO 131 HD2 0.15 0.09 0.19 -0.04 3.68 4.07 1lwsA1 PRO 131 HD3 0.14 0.16 0.20 -0.04 3.65 4.11 1lwsA1 ILE 132 H -0.11 0.15 0.30 -0.55 8.25 8.03 1lwsA1 ILE 132 HA -0.32 0.15 0.43 -0.75 4.18 3.68 1lwsA1 ILE 132 HB -0.14 -0.11 0.12 -0.04 1.89 1.72 1lwsA1 ILE 132 HG12 -0.53 0.20 0.22 -0.04 1.49 1.34 1lwsA1 ILE 132 HG13 -0.20 -0.08 0.47 -0.04 1.21 1.37 1lwsA1 ILE 132 HG23 -0.34 0.01 -0.01 -0.04 0.93 0.55 1lwsA1 ILE 132 HD13 -0.19 0.00 -0.00 -0.04 0.88 0.65 1lwsA1 SER 133 H -0.02 -0.06 -0.43 -0.55 8.46 7.39 1lwsA1 SER 133 HA 0.02 0.10 0.28 -0.75 4.49 4.14 1lwsA1 SER 133 HB2 0.01 0.02 0.05 -0.04 3.95 3.99 1lwsA1 SER 133 HB3 -0.00 -0.00 0.03 -0.04 3.93 3.91 1lwsA1 PRO 136 HA -0.02 0.02 0.22 -0.51 4.44 4.14 1lwsA1 PRO 136 HB2 -0.01 -0.11 0.01 -0.04 2.28 2.12 1lwsA1 PRO 136 HB3 0.00 -0.00 0.20 -0.04 2.02 2.17 1lwsA1 PRO 136 HG2 0.03 0.07 0.33 -0.04 2.03 2.42 1lwsA1 PRO 136 HG3 0.06 0.04 0.39 -0.04 2.03 2.47 1lwsA1 PRO 136 HD2 -0.33 -0.08 0.00 -0.04 3.68 3.24 1lwsA1 PRO 136 HD3 -0.31 0.17 0.79 -0.04 3.65 4.26 1lwsA1 GLU 137 H -0.03 0.18 0.10 -0.55 8.60 8.31 1lwsA1 GLU 137 HA -0.04 0.04 0.28 -0.75 4.29 3.82 1lwsA1 GLU 137 HB2 -0.03 0.02 0.10 -0.04 2.09 2.13 1lwsA1 GLU 137 HB3 -0.04 0.02 0.06 -0.04 1.99 2.00 1lwsA1 GLU 137 HG2 -0.01 0.01 0.08 -0.04 2.34 2.38 1lwsA1 GLU 137 HG3 -0.01 0.00 0.09 -0.04 2.34 2.39 1lwsA1 ARG 138 H -0.11 0.08 -0.63 -0.55 8.46 7.25 1lwsA1 ARG 138 HA -0.21 0.05 0.37 -0.75 4.34 3.80 1lwsA1 ARG 138 HB2 -0.47 0.02 0.02 -0.04 1.90 1.43 1lwsA1 ARG 138 HB3 -0.65 0.04 0.08 -0.04 1.80 1.24 1lwsA1 ARG 138 HG2 -2.39 0.01 -0.06 -0.04 1.67 -0.82 1lwsA1 ARG 138 HG3 -0.69 0.09 -0.36 -0.04 1.67 0.67 1lwsA1 ARG 138 HD2 -0.31 -0.04 -0.10 -0.04 3.22 2.73 1lwsA1 ARG 138 HD3 -0.44 0.00 -0.07 -0.04 3.22 2.67 1lwsA1 ALA 139 H -0.25 0.20 0.04 -0.55 8.40 7.85 1lwsA1 ALA 139 HA -0.09 0.05 0.24 -0.75 4.34 3.79 1lwsA1 ALA 139 HB3 0.08 0.04 0.07 -0.04 1.41 1.55 1lwsA1 ASN 140 H -0.06 0.15 -0.71 -0.55 8.53 7.35 1lwsA1 ASN 140 HA -0.01 0.04 0.38 -0.75 4.76 4.42 1lwsA1 ASN 140 HB2 -0.03 0.06 0.15 -0.04 2.88 3.01 1lwsA1 ASN 140 HB3 -0.01 -0.02 0.02 -0.04 2.79 2.74 1lwsA1 ASN 140 HD21 0.01 0.00 -0.03 -0.04 7.03 6.97 1lwsA1 ASN 140 HD22 0.00 0.00 -0.01 -0.04 7.74 7.70 1lwsA1 GLU 141 H -0.06 0.78 0.23 -0.55 8.60 9.01 1lwsA1 GLU 141 HA -0.02 -0.08 0.40 -0.75 4.29 3.83 1lwsA1 GLU 141 HB2 -0.08 0.08 0.24 -0.04 2.09 2.29 1lwsA1 GLU 141 HB3 -0.04 -0.06 0.04 -0.04 1.99 1.89 1lwsA1 GLU 141 HG2 -0.03 -0.07 0.08 -0.04 2.34 2.29 1lwsA1 GLU 141 HG3 -0.05 0.19 0.16 -0.04 2.34 2.60 1lwsA1 LEU 142 H -0.09 0.85 -0.22 -0.55 8.37 8.36 1lwsA1 LEU 142 HA -0.04 -0.05 0.20 -0.75 4.35 3.71 1lwsA1 LEU 142 HB2 -0.14 -0.07 -0.21 -0.04 1.64 1.18 1lwsA1 LEU 142 HB3 -0.06 0.11 -0.07 -0.04 1.64 1.58 1lwsA1 LEU 142 HG -0.08 -0.07 -0.05 -0.04 1.64 1.40 1lwsA1 LEU 142 HD13 -0.09 -0.01 -0.10 -0.04 0.93 0.68 1lwsA1 LEU 142 HD23 -0.03 0.01 0.07 -0.04 0.89 0.89 1lwsA1 VAL 143 H -0.01 0.56 -1.01 -0.55 8.24 7.23 1lwsA1 VAL 143 HA 0.03 0.15 1.01 -0.75 4.13 4.56 1lwsA1 VAL 143 HB 0.01 0.16 0.23 -0.04 2.12 2.48 1lwsA1 VAL 143 HG13 0.03 -0.03 -0.22 -0.04 0.97 0.71 1lwsA1 VAL 143 HG23 -0.02 -0.02 -0.14 -0.04 0.95 0.73 1lwsA1 GLU 144 H 0.02 0.51 0.18 -0.55 8.60 8.76 1lwsA1 GLU 144 HA 0.03 0.01 0.33 -0.75 4.29 3.91 1lwsA1 GLU 144 HB2 0.01 -0.02 0.07 -0.04 2.09 2.11 1lwsA1 GLU 144 HB3 0.01 -0.01 0.10 -0.04 1.99 2.05 1lwsA1 GLU 144 HG2 0.01 0.03 -0.04 -0.04 2.34 2.30 1lwsA1 GLU 144 HG3 0.01 -0.01 0.04 -0.04 2.34 2.34 1lwsA1 SER 145 H 0.03 0.43 -0.34 -0.55 8.46 8.03 1lwsA1 SER 145 HA 0.03 -0.03 0.27 -0.75 4.49 4.01 1lwsA1 SER 145 HB2 0.04 0.09 -0.03 -0.04 3.95 4.01 1lwsA1 SER 145 HB3 0.04 0.00 -0.09 -0.04 3.93 3.85 1lwsA1 TYR 146 H 0.17 0.18 -0.12 -0.55 8.29 7.97 1lwsA1 TYR 146 HA 0.03 -0.04 0.28 -0.75 4.56 4.08 1lwsA1 TYR 146 HB2 0.02 -0.00 0.11 -0.04 3.06 3.15 1lwsA1 TYR 146 HB3 0.02 0.05 0.02 -0.04 2.98 3.03 1lwsA1 TYR 146 HD2 0.05 -0.02 -0.21 -0.04 7.15 6.93 1lwsA1 TYR 146 HE2 0.12 -0.00 -0.24 -0.04 6.85 6.68 1lwsA1 ARG 147 H 0.13 0.47 -0.57 -0.55 8.46 7.94 1lwsA1 ARG 147 HA 0.08 0.08 0.57 -0.75 4.34 4.31 1lwsA1 ARG 147 HB2 0.05 0.11 0.12 -0.04 1.90 2.14 1lwsA1 ARG 147 HB3 0.05 -0.07 0.07 -0.04 1.80 1.80 1lwsA1 ARG 147 HG2 0.18 0.01 -0.14 -0.04 1.67 1.67 1lwsA1 ARG 147 HG3 0.09 -0.06 -0.22 -0.04 1.67 1.43 1lwsA1 ARG 147 HD2 0.06 0.02 0.01 -0.04 3.22 3.27 1lwsA1 ARG 147 HD3 0.07 -0.00 -0.03 -0.04 3.22 3.22 1lwsA1 LYS 148 H 0.02 0.63 0.07 -0.55 8.42 8.59 1lwsA1 LYS 148 HA -0.01 0.20 0.94 -0.75 4.32 4.70 1lwsA1 LYS 148 HB2 0.00 0.02 0.10 -0.04 1.87 1.95 1lwsA1 LYS 148 HB3 -0.00 -0.10 0.22 -0.04 1.79 1.86 1lwsA1 LYS 148 HG2 0.00 -0.08 0.01 -0.04 1.46 1.36 1lwsA1 LYS 148 HG3 0.01 0.03 -0.16 -0.04 1.46 1.29 1lwsA1 LYS 148 HD2 0.01 -0.09 -0.03 -0.04 1.69 1.53 1lwsA1 LYS 148 HD3 0.02 0.21 -0.11 -0.04 1.68 1.76 1lwsA1 LYS 148 HE2 0.01 -0.10 -0.10 -0.04 2.99 2.75 1lwsA1 LYS 148 HE3 0.01 0.07 -0.08 -0.04 2.99 2.94 1lwsA1 ALA 149 H -0.07 0.35 -0.43 -0.55 8.40 7.70 1lwsA1 ALA 149 HA -0.03 0.11 0.87 -0.75 4.34 4.54 1lwsA1 ALA 149 HB3 -0.06 -0.00 0.04 -0.04 1.41 1.35 1lwsA1 SER 150 H -0.05 0.29 -0.32 -0.55 8.46 7.83 1lwsA1 SER 150 HA -0.03 -0.07 0.30 -0.75 4.49 3.93 1lwsA1 SER 150 HB2 -0.05 0.19 0.20 -0.04 3.95 4.26 1lwsA1 SER 150 HB3 -0.13 0.08 -0.32 -0.04 3.93 3.51 1lwsA1 ASN 151 H -0.05 -0.02 0.15 -0.55 8.53 8.07 1lwsA1 ASN 151 HA -0.05 0.20 0.84 -0.75 4.76 4.99 1lwsA1 ASN 151 HB2 -0.06 -0.10 0.19 -0.04 2.88 2.87 1lwsA1 ASN 151 HB3 -0.05 0.01 0.08 -0.04 2.79 2.79 1lwsA1 ASN 151 HD21 -0.02 0.01 0.01 -0.04 7.03 7.00 1lwsA1 ASN 151 HD22 -0.02 -0.02 0.08 -0.04 7.74 7.74 1lwsA1 LYS 152 H -0.08 -0.05 0.17 -0.55 8.42 7.91 1lwsA1 LYS 152 HA -0.28 -0.03 0.34 -0.75 4.32 3.60 1lwsA1 LYS 152 HB2 -0.07 0.04 0.15 -0.04 1.87 1.95 1lwsA1 LYS 152 HB3 -0.21 0.08 0.16 -0.04 1.79 1.78 1lwsA1 LYS 152 HG2 -0.10 -0.03 0.12 -0.04 1.46 1.41 1lwsA1 LYS 152 HG3 -0.01 -0.06 0.15 -0.04 1.46 1.49 1lwsA1 LYS 152 HD2 0.17 0.04 0.07 -0.04 1.69 1.93 1lwsA1 LYS 152 HD3 0.26 0.02 0.02 -0.04 1.68 1.94 1lwsA1 LYS 152 HE2 0.07 -0.02 0.03 -0.04 2.99 3.03 1lwsA1 LYS 152 HE3 0.07 -0.03 0.05 -0.04 2.99 3.04 1lwsA1 ALA 153 H -0.47 0.06 0.17 -0.55 8.40 7.62 1lwsA1 ALA 153 HA -0.13 0.28 0.83 -0.75 4.34 4.56 1lwsA1 ALA 153 HB3 -0.10 -0.00 0.15 -0.04 1.41 1.41 1lwsA1 TYR 154 H -0.30 0.09 -0.19 -0.55 8.29 7.34 1lwsA1 TYR 154 HA -0.22 0.16 0.63 -0.75 4.56 4.37 1lwsA1 TYR 154 HB2 -0.00 0.01 -0.13 -0.04 3.06 2.89 1lwsA1 TYR 154 HB3 0.03 0.04 -0.30 -0.04 2.98 2.71 1lwsA1 TYR 154 HD2 0.06 0.04 -0.49 -0.04 7.15 6.72 1lwsA1 TYR 154 HE2 0.04 0.01 -0.09 -0.04 6.85 6.76 1lwsA1 PHE 155 H 0.21 0.83 0.31 -0.55 8.34 9.13 1lwsA1 PHE 155 HA 0.21 0.12 0.85 -0.75 4.62 5.05 1lwsA1 PHE 155 HB2 0.19 0.00 0.03 -0.04 3.15 3.33 1lwsA1 PHE 155 HB3 0.13 0.01 -0.13 -0.04 3.06 3.02 1lwsA1 PHE 155 HD2 0.01 -0.00 -0.10 -0.04 7.28 7.14 1lwsA1 PHE 155 HE2 0.06 0.06 -0.10 -0.04 7.38 7.36 1lwsA1 PHE 155 HZ 0.00 0.04 0.02 -0.04 7.32 7.34 1lwsA1 GLU 156 H 0.33 0.20 0.10 -0.55 8.60 8.67 1lwsA1 GLU 156 HA -0.04 0.28 0.92 -0.75 4.29 4.69 1lwsA1 GLU 156 HB2 0.14 -0.06 0.18 -0.04 2.09 2.31 1lwsA1 GLU 156 HB3 0.03 0.04 0.01 -0.04 1.99 2.02 1lwsA1 GLU 156 HG2 -0.40 0.07 -0.11 -0.04 2.34 1.86 1lwsA1 GLU 156 HG3 0.22 -0.06 -0.09 -0.04 2.34 2.37 1lwsA1 TRP 157 H -0.03 0.62 0.12 -0.55 7.97 8.14 1lwsA1 TRP 157 HA -0.01 0.08 0.57 -0.75 4.62 4.51 1lwsA1 TRP 157 HB2 -0.03 -0.03 0.05 -0.04 3.23 3.19 1lwsA1 TRP 157 HB3 -0.00 -0.05 -0.44 -0.04 3.23 2.70 1lwsA1 TRP 157 HD1 -0.03 0.24 -0.09 -0.04 7.22 7.30 1lwsA1 TRP 157 HE1 -0.02 0.02 -0.17 -0.04 10.20 9.99 1lwsA1 TRP 157 HE3 0.03 -0.05 -0.46 -0.04 7.59 7.08 1lwsA1 TRP 157 HZ2 -0.00 0.00 -0.14 -0.04 7.44 7.26 1lwsA1 TRP 157 HZ3 -0.01 -0.01 -0.29 -0.04 7.13 6.78 1lwsA1 TRP 157 HH2 -0.03 0.04 -0.20 -0.04 7.19 6.96 1lwsA1 THR 158 H 0.17 0.12 0.14 -0.55 8.28 8.17 1lwsA1 THR 158 HA -0.33 0.25 1.13 -0.75 4.39 4.69 1lwsA1 THR 158 HB -0.15 -0.00 -0.04 -0.04 4.32 4.09 1lwsA1 THR 158 HG23 -0.02 -0.01 -0.14 -0.04 1.22 1.01 1lwsA1 ILE 159 H -0.16 0.58 0.26 -0.55 8.25 8.39 1lwsA1 ILE 159 HA 0.05 0.06 0.55 -0.75 4.18 4.08 1lwsA1 ILE 159 HB 0.32 0.16 -0.07 -0.04 1.89 2.26 1lwsA1 ILE 159 HG12 0.06 0.03 -0.48 -0.04 1.49 1.07 1lwsA1 ILE 159 HG13 0.09 -0.09 -0.03 -0.04 1.21 1.14 1lwsA1 ILE 159 HG23 -0.17 -0.02 -0.18 -0.04 0.93 0.52 1lwsA1 ILE 159 HD13 0.18 0.00 -0.34 -0.04 0.88 0.69 1lwsA1 GLU 160 H -0.01 0.12 0.09 -0.55 8.60 8.26 1lwsA1 GLU 160 HA -0.04 0.43 0.63 -0.75 4.29 4.57 1lwsA1 GLU 160 HB2 -0.04 -0.12 0.03 -0.04 2.09 1.92 1lwsA1 GLU 160 HB3 -0.08 0.02 -0.14 -0.04 1.99 1.74 1lwsA1 GLU 160 HG2 -0.11 0.12 -0.26 -0.04 2.34 2.05 1lwsA1 GLU 160 HG3 -0.06 -0.11 -0.01 -0.04 2.34 2.12 1lwsA1 ALA 161 H -0.07 0.59 0.17 -0.55 8.40 8.54 1lwsA1 ALA 161 HA -0.01 0.04 0.35 -0.75 4.34 3.96 1lwsA1 ALA 161 HB3 -0.53 0.01 0.07 -0.04 1.41 0.92 1lwsA1 ARG 162 H -0.30 0.65 0.04 -0.55 8.46 8.31 1lwsA1 ARG 162 HA 0.07 -0.02 0.31 -0.75 4.34 3.95 1lwsA1 ARG 162 HB2 0.02 -0.08 0.12 -0.04 1.90 1.91 1lwsA1 ARG 162 HB3 -0.11 0.04 0.16 -0.04 1.80 1.86 1lwsA1 ARG 162 HG2 -0.07 0.01 -0.02 -0.04 1.67 1.55 1lwsA1 ARG 162 HG3 -0.05 -0.03 -0.13 -0.04 1.67 1.42 1lwsA1 ARG 162 HD2 0.00 0.02 -0.24 -0.04 3.22 2.96 1lwsA1 ARG 162 HD3 0.00 -0.06 -0.05 -0.04 3.22 3.07 1lwsA1 ASP 163 H -0.00 0.80 -0.61 -0.55 8.40 8.04 1lwsA1 ASP 163 HA 0.04 0.14 0.98 -0.75 4.63 5.04 1lwsA1 ASP 163 HB2 0.04 0.10 0.04 -0.04 2.71 2.84 1lwsA1 ASP 163 HB3 0.06 0.01 0.01 -0.04 2.70 2.74 1lwsA1 LEU 164 H 0.06 0.70 0.13 -0.55 8.37 8.72 1lwsA1 LEU 164 HA 0.09 0.03 0.30 -0.75 4.35 4.01 1lwsA1 LEU 164 HB2 0.07 0.09 0.15 -0.04 1.64 1.91 1lwsA1 LEU 164 HB3 0.06 -0.05 0.05 -0.04 1.64 1.65 1lwsA1 LEU 164 HG -0.00 0.01 -0.04 -0.04 1.64 1.57 1lwsA1 LEU 164 HD13 0.09 0.00 -0.04 -0.04 0.93 0.94 1lwsA1 LEU 164 HD23 -0.12 0.00 -0.05 -0.04 0.89 0.69 1lwsA1 SER 165 H 0.07 0.13 -0.35 -0.55 8.46 7.76 1lwsA1 SER 165 HA 0.03 0.07 0.34 -0.75 4.49 4.17 1lwsA1 SER 165 HB2 0.03 -0.01 -0.03 -0.04 3.95 3.91 1lwsA1 SER 165 HB3 0.04 -0.04 0.06 -0.04 3.93 3.95 1lwsA1 LEU 166 H 0.05 0.41 -0.35 -0.55 8.37 7.93 1lwsA1 LEU 166 HA 0.03 -0.02 0.37 -0.75 4.35 3.97 1lwsA1 LEU 166 HB2 0.05 0.17 0.00 -0.04 1.64 1.81 1lwsA1 LEU 166 HB3 0.03 -0.06 -0.00 -0.04 1.64 1.56 1lwsA1 LEU 166 HG 0.02 -0.00 0.01 -0.04 1.64 1.63 1lwsA1 LEU 166 HD13 0.04 -0.05 0.07 -0.04 0.93 0.95 1lwsA1 LEU 166 HD23 0.02 -0.03 -0.07 -0.04 0.89 0.78 1lwsA1 LEU 167 H 0.06 0.64 -0.43 -0.55 8.37 8.10 1lwsA1 LEU 167 HA 0.08 -0.03 0.45 -0.75 4.35 4.09 1lwsA1 LEU 167 HB2 0.08 0.54 0.25 -0.04 1.64 2.47 1lwsA1 LEU 167 HB3 0.10 -0.16 -0.03 -0.04 1.64 1.52 1lwsA1 LEU 167 HG 0.16 -0.01 -0.04 -0.04 1.64 1.72 1lwsA1 LEU 167 HD13 0.19 -0.03 -0.01 -0.04 0.93 1.04 1lwsA1 LEU 167 HD23 0.22 -0.04 -0.06 -0.04 0.89 0.98 1lwsA1 GLY 168 H 0.08 0.10 0.17 -0.55 8.43 8.24 1lwsA1 GLY 168 HA2 0.04 0.14 0.37 -0.51 4.01 4.05 1lwsA1 GLY 168 HA3 0.07 -0.17 0.43 -0.51 4.01 3.83 1lwsA1 SER 169 H 0.04 -0.01 0.21 -0.55 8.46 8.15 1lwsA1 SER 169 HA 0.06 0.37 0.90 -0.75 4.49 5.07 1lwsA1 SER 169 HB2 0.01 -0.01 0.12 -0.04 3.95 4.03 1lwsA1 SER 169 HB3 0.08 -0.02 0.02 -0.04 3.93 3.97 1lwsA1 HIS 170 H 0.14 0.01 0.16 -0.55 8.41 8.17 1lwsA1 HIS 170 HA 0.11 0.15 0.41 -0.75 4.63 4.55 1lwsA1 HIS 170 HB2 0.16 -0.11 0.14 -0.04 3.26 3.42 1lwsA1 HIS 170 HB3 0.29 0.09 -0.08 -0.04 3.20 3.46 1lwsA1 HIS 170 HD2 -0.06 0.01 -0.04 -0.04 6.97 6.83 1lwsA1 HIS 170 HE1 0.01 0.02 -0.02 -0.04 7.75 7.72 1lwsA1 VAL 171 H 0.32 -0.02 -0.15 -0.55 8.24 7.84 1lwsA1 VAL 171 HA 0.10 0.11 0.28 -0.75 4.13 3.87 1lwsA1 VAL 171 HB 0.16 -0.01 -0.07 -0.04 2.12 2.16 1lwsA1 VAL 171 HG13 0.06 0.06 -0.20 -0.04 0.97 0.86 1lwsA1 VAL 171 HG23 0.42 -0.01 -0.12 -0.04 0.95 1.20 1lwsA1 ARG 172 H 0.13 0.03 -0.69 -0.55 8.46 7.37 1lwsA1 ARG 172 HA 0.11 0.05 0.21 -0.75 4.34 3.95 1lwsA1 ARG 172 HB2 0.07 0.21 -0.08 -0.04 1.90 2.06 1lwsA1 ARG 172 HB3 0.06 0.03 -0.01 -0.04 1.80 1.84 1lwsA1 ARG 172 HG2 0.01 0.01 -0.03 -0.04 1.67 1.61 1lwsA1 ARG 172 HG3 -0.01 -0.02 -0.19 -0.04 1.67 1.40 1lwsA1 ARG 172 HD2 0.05 -0.02 0.15 -0.04 3.22 3.36 1lwsA1 ARG 172 HD3 0.04 0.08 0.01 -0.04 3.22 3.32 1lwsA1 LYS 173 H 0.09 0.24 -0.48 -0.55 8.42 7.72 1lwsA1 LYS 173 HA -0.01 0.11 0.57 -0.75 4.32 4.24 1lwsA1 LYS 173 HB2 0.04 0.06 0.13 -0.04 1.87 2.06 1lwsA1 LYS 173 HB3 -0.07 -0.04 -0.02 -0.04 1.79 1.61 1lwsA1 LYS 173 HG2 -0.03 0.02 0.02 -0.04 1.46 1.43 1lwsA1 LYS 173 HG3 0.02 0.05 0.02 -0.04 1.46 1.52 1lwsA1 LYS 173 HD2 -0.02 -0.04 -0.01 -0.04 1.69 1.58 1lwsA1 LYS 173 HD3 -0.07 -0.01 -0.00 -0.04 1.68 1.56 1lwsA1 LYS 173 HE2 -0.02 -0.04 -0.01 -0.04 2.99 2.87 1lwsA1 LYS 173 HE3 -0.02 0.02 -0.01 -0.04 2.99 2.94 1lwsA1 ALA 174 H 0.09 0.29 -0.08 -0.55 8.40 8.15 1lwsA1 ALA 174 HA 0.16 -0.02 0.35 -0.75 4.34 4.08 1lwsA1 ALA 174 HB3 -0.03 -0.02 0.10 -0.04 1.41 1.42 1lwsA1 THR 175 H 0.17 0.21 -0.69 -0.55 8.28 7.42 1lwsA1 THR 175 HA 0.06 0.21 0.95 -0.75 4.39 4.84 1lwsA1 THR 175 HB 0.14 0.10 0.08 -0.04 4.32 4.61 1lwsA1 THR 175 HG23 -0.08 -0.02 -0.17 -0.04 1.22 0.92 1lwsA1 TYR 176 H -0.45 0.52 0.40 -0.55 8.29 8.20 1lwsA1 TYR 176 HA 0.01 0.14 1.04 -0.75 4.56 5.00 1lwsA1 TYR 176 HB2 -0.57 0.14 -0.05 -0.04 3.06 2.54 1lwsA1 TYR 176 HB3 -0.86 -0.04 -0.29 -0.04 2.98 1.75 1lwsA1 TYR 176 HD2 -0.13 0.31 -0.08 -0.04 7.15 7.20 1lwsA1 TYR 176 HE2 -0.05 -0.02 -0.07 -0.04 6.85 6.66 1lwsA1 GLN 177 H -0.81 0.56 0.33 -0.55 8.47 8.01 1lwsA1 GLN 177 HA -0.38 0.22 0.94 -0.75 4.36 4.39 1lwsA1 GLN 177 HB2 -1.40 0.03 0.08 -0.04 2.15 0.82 1lwsA1 GLN 177 HB3 -0.23 -0.05 0.25 -0.04 2.02 1.94 1lwsA1 GLN 177 HG2 -0.50 0.05 -0.17 -0.04 2.40 1.73 1lwsA1 GLN 177 HG3 -1.59 -0.02 -0.12 -0.04 2.39 0.63 1lwsA1 GLN 177 HE21 0.13 -0.05 -0.07 -0.04 6.97 6.94 1lwsA1 GLN 177 HE22 -1.00 0.02 -0.11 -0.04 7.69 6.56 1lwsA1 THR 178 H 0.03 0.25 0.27 -0.55 8.28 8.28 1lwsA1 THR 178 HA 0.23 0.30 0.81 -0.75 4.39 4.98 1lwsA1 THR 178 HB -0.05 0.01 -0.15 -0.04 4.32 4.09 1lwsA1 THR 178 HG23 -0.01 -0.02 -0.47 -0.04 1.22 0.67 1lwsA1 TYR 179 H -0.22 0.57 0.23 -0.55 8.29 8.32 1lwsA1 TYR 179 HA -0.04 -0.01 1.09 -0.75 4.56 4.84 1lwsA1 TYR 179 HB2 -0.10 0.16 -0.34 -0.04 3.06 2.73 1lwsA1 TYR 179 HB3 -0.14 -0.15 -0.21 -0.04 2.98 2.44 1lwsA1 TYR 179 HD2 -0.08 0.03 -0.20 -0.04 7.15 6.87 1lwsA1 TYR 179 HE2 -0.03 0.06 -0.07 -0.04 6.85 6.77 1lwsA1 ALA 180 H 0.03 0.18 0.21 -0.55 8.40 8.27 1lwsA1 ALA 180 HA -0.08 0.01 0.77 -0.75 4.34 4.29 1lwsA1 ALA 180 HB3 -0.00 -0.02 0.11 -0.04 1.41 1.46 1lwsA1 PRO 181 HA 0.07 0.16 0.40 -0.51 4.44 4.56 1lwsA1 PRO 181 HB2 0.04 0.16 -0.16 -0.04 2.28 2.27 1lwsA1 PRO 181 HB3 0.03 -0.02 -0.10 -0.04 2.02 1.89 1lwsA1 PRO 181 HG2 0.02 -0.05 -0.03 -0.04 2.03 1.93 1lwsA1 PRO 181 HG3 0.02 0.22 -0.07 -0.04 2.03 2.16 1lwsA1 PRO 181 HD2 -0.02 -0.09 0.18 -0.04 3.68 3.71 1lwsA1 PRO 181 HD3 -0.06 0.15 0.03 -0.04 3.65 3.74 1lwsA1 ILE 182 H 0.04 0.35 0.33 -0.55 8.25 8.42 1lwsA1 ILE 182 HA 0.05 0.02 0.78 -0.75 4.18 4.27 1lwsA1 ILE 182 HB 0.03 0.15 0.35 -0.04 1.89 2.38 1lwsA1 ILE 182 HG12 0.02 0.02 0.10 -0.04 1.49 1.59 1lwsA1 ILE 182 HG13 -0.01 -0.02 0.05 -0.04 1.21 1.19 1lwsA1 ILE 182 HG23 0.05 -0.02 -0.03 -0.04 0.93 0.90 1lwsA1 ILE 182 HD13 -0.00 -0.01 -0.04 -0.04 0.88 0.79 1lwsA1 LEU 183 H 0.06 0.21 0.12 -0.55 8.37 8.22 1lwsA1 LEU 183 HA 0.05 0.14 0.63 -0.75 4.35 4.41 1lwsA1 LEU 183 HB2 0.04 0.01 -0.10 -0.04 1.64 1.55 1lwsA1 LEU 183 HB3 0.02 -0.08 -0.02 -0.04 1.64 1.52 1lwsA1 LEU 183 HG 0.03 0.13 -0.15 -0.04 1.64 1.61 1lwsA1 LEU 183 HD13 0.02 -0.01 0.01 -0.04 0.93 0.90 1lwsA1 LEU 183 HD23 0.03 0.00 -0.03 -0.04 0.89 0.85 1lwsA1 TYR 184 H 0.17 -0.01 -0.08 -0.55 8.29 7.83 1lwsA1 TYR 184 HA 0.01 0.03 0.39 -0.75 4.56 4.24 1lwsA1 TYR 184 HB2 0.01 0.04 0.08 -0.04 3.06 3.15 1lwsA1 TYR 184 HB3 0.01 -0.01 -0.04 -0.04 2.98 2.90 1lwsA1 TYR 184 HD2 0.02 0.08 -0.33 -0.04 7.15 6.87 1lwsA1 TYR 184 HE2 0.02 -0.11 -0.23 -0.04 6.85 6.49 1lwsA1 GLU 185 H -0.72 0.14 0.11 -0.55 8.60 7.58 1lwsA1 GLU 185 HA 0.16 0.24 0.62 -0.75 4.29 4.55 1lwsA1 GLU 185 HB2 -0.09 -0.05 0.07 -0.04 2.09 1.98 1lwsA1 GLU 185 HB3 0.01 -0.12 -0.08 -0.04 1.99 1.76 1lwsA1 GLU 185 HG2 0.06 0.08 -0.19 -0.04 2.34 2.25 1lwsA1 GLU 185 HG3 0.01 0.40 -0.36 -0.04 2.34 2.34 1lwsA1 ASN 186 H 0.25 0.66 0.32 -0.55 8.53 9.21 1lwsA1 ASN 186 HA 0.25 0.12 0.74 -0.75 4.76 5.12 1lwsA1 ASN 186 HB2 0.27 0.53 0.18 -0.04 2.88 3.82 1lwsA1 ASN 186 HB3 0.25 -0.28 -0.05 -0.04 2.79 2.67 1lwsA1 ASN 186 HD21 0.12 -0.02 0.02 -0.04 7.03 7.11 1lwsA1 ASN 186 HD22 0.12 0.03 -0.02 -0.04 7.74 7.83 1lwsA1 ASP 187 H 0.16 0.27 -0.00 -0.55 8.40 8.28 1lwsA1 ASP 187 HA 0.21 0.08 0.89 -0.75 4.63 5.06 1lwsA1 ASP 187 HB2 0.02 -0.12 0.26 -0.04 2.71 2.83 1lwsA1 ASP 187 HB3 -0.01 0.12 0.02 -0.04 2.70 2.79 1lwsA1 HIS 188 H 0.37 0.30 -0.17 -0.55 8.41 8.36 1lwsA1 HIS 188 HA 0.09 0.18 0.71 -0.75 4.63 4.85 1lwsA1 HIS 188 HB2 0.07 0.02 0.00 -0.04 3.26 3.32 1lwsA1 HIS 188 HB3 0.21 0.05 -0.04 -0.04 3.20 3.37 1lwsA1 HIS 188 HD2 -0.07 0.00 -0.00 -0.04 6.97 6.85 1lwsA1 HIS 188 HE1 -0.71 0.06 0.01 -0.04 7.75 7.07 1lwsA1 PHE 189 H 0.44 -0.17 -0.28 -0.55 8.34 7.77 1lwsA1 PHE 189 HA 0.24 0.30 0.82 -0.75 4.62 5.23 1lwsA1 PHE 189 HB2 0.44 0.05 -0.09 -0.04 3.15 3.51 1lwsA1 PHE 189 HB3 0.28 -0.08 0.05 -0.04 3.06 3.26 1lwsA1 PHE 189 HD2 0.27 -0.03 -0.03 -0.04 7.28 7.45 1lwsA1 PHE 189 HE2 0.18 0.21 0.07 -0.04 7.38 7.80 1lwsA1 PHE 189 HZ 0.16 -0.08 -0.05 -0.04 7.32 7.30 1lwsA1 PHE 190 H 0.41 -0.28 -0.09 -0.55 8.34 7.83 1lwsA1 PHE 190 HA -0.07 0.14 0.37 -0.75 4.62 4.30 1lwsA1 PHE 190 HB2 0.11 -0.02 0.11 -0.04 3.15 3.31 1lwsA1 PHE 190 HB3 0.07 -0.07 0.21 -0.04 3.06 3.22 1lwsA1 PHE 190 HD2 0.02 0.03 -0.27 -0.04 7.28 7.03 1lwsA1 PHE 190 HE2 0.01 0.00 -0.05 -0.04 7.38 7.30 1lwsA1 PHE 190 HZ 0.01 -0.00 -0.02 -0.04 7.32 7.27 1lwsA1 ASP 191 H 0.35 0.25 0.03 -0.55 8.40 8.48 1lwsA1 ASP 191 HA 0.29 0.03 0.25 -0.75 4.63 4.45 1lwsA1 ASP 191 HB2 0.03 0.01 0.05 -0.04 2.71 2.75 1lwsA1 ASP 191 HB3 0.03 0.00 0.01 -0.04 2.70 2.71 1lwsA1 TYR 192 H 0.06 -0.01 -0.97 -0.55 8.29 6.82 1lwsA1 TYR 192 HA -0.17 0.01 0.14 -0.75 4.56 3.79 1lwsA1 TYR 192 HB2 -0.26 0.02 -0.04 -0.04 3.06 2.73 1lwsA1 TYR 192 HB3 -0.16 0.23 -0.10 -0.04 2.98 2.91 1lwsA1 TYR 192 HD2 -0.16 0.04 -0.02 -0.04 7.15 6.97 1lwsA1 TYR 192 HE2 -0.06 0.02 0.02 -0.04 6.85 6.79 1lwsA1 GLN 194 HA -0.54 -0.04 0.37 -0.75 4.36 3.39 1lwsA1 GLN 194 HB2 -0.37 -0.11 0.07 -0.04 2.15 1.70 1lwsA1 GLN 194 HB3 -0.23 0.01 -0.04 -0.04 2.02 1.72 1lwsA1 GLN 194 HG2 -0.15 0.00 -0.05 -0.04 2.40 2.16 1lwsA1 GLN 194 HG3 -0.01 -0.09 -0.04 -0.04 2.39 2.21 1lwsA1 GLN 194 HE21 -0.06 -0.04 -0.14 -0.04 6.97 6.69 1lwsA1 GLN 194 HE22 -0.10 -0.03 -0.32 -0.04 7.69 7.20 1lwsA1 LYS 195 H -0.24 0.64 -1.52 -0.55 8.42 6.74 1lwsA1 LYS 195 HA -0.16 -0.10 0.47 -0.75 4.32 3.77 1lwsA1 LYS 195 HB2 -0.12 0.20 0.15 -0.04 1.87 2.06 1lwsA1 LYS 195 HB3 -0.24 0.03 0.19 -0.04 1.79 1.72 1lwsA1 LYS 195 HG2 -0.14 -0.06 0.20 -0.04 1.46 1.42 1lwsA1 LYS 195 HG3 -0.10 -0.08 0.09 -0.04 1.46 1.34 1lwsA1 LYS 195 HD2 -0.07 -0.08 0.01 -0.04 1.69 1.51 1lwsA1 LYS 195 HD3 -0.07 -0.04 -0.05 -0.04 1.68 1.48 1lwsA1 LYS 195 HE2 -0.10 0.07 -0.05 -0.04 2.99 2.87 1lwsA1 LYS 195 HE3 -0.10 -0.02 0.01 -0.04 2.99 2.84 1lwsA1 SER 196 H -0.35 0.16 -0.71 -0.55 8.46 7.02 1lwsA1 SER 196 HA -0.26 0.05 0.59 -0.75 4.49 4.11 1lwsA1 SER 196 HB2 -0.56 0.09 -0.08 -0.04 3.95 3.35 1lwsA1 SER 196 HB3 -0.29 -0.36 0.20 -0.04 3.93 3.43 1lwsA1 LYS 197 H -0.21 0.06 0.08 -0.55 8.42 7.79 1lwsA1 LYS 197 HA -0.29 -0.05 0.34 -0.75 4.32 3.57 1lwsA1 LYS 197 HB2 -0.04 0.00 0.06 -0.04 1.87 1.86 1lwsA1 LYS 197 HB3 -0.02 0.04 -0.14 -0.04 1.79 1.62 1lwsA1 LYS 197 HG2 0.38 -0.17 0.03 -0.04 1.46 1.65 1lwsA1 LYS 197 HG3 0.16 -0.02 -0.06 -0.04 1.46 1.50 1lwsA1 LYS 197 HD2 0.10 -0.03 -0.17 -0.04 1.69 1.54 1lwsA1 LYS 197 HD3 0.17 0.01 -0.76 -0.04 1.68 1.06 1lwsA1 LYS 197 HE2 0.10 0.07 -0.05 -0.04 2.99 3.07 1lwsA1 LYS 197 HE3 0.21 0.06 -0.07 -0.04 2.99 3.14 1lwsA1 PHE 198 H 0.10 0.08 0.08 -0.55 8.34 8.04 1lwsA1 PHE 198 HA 0.02 0.09 0.43 -0.75 4.62 4.41 1lwsA1 PHE 198 HB2 0.01 0.02 0.28 -0.04 3.15 3.42 1lwsA1 PHE 198 HB3 0.01 0.01 0.14 -0.04 3.06 3.17 1lwsA1 PHE 198 HD2 -0.00 -0.00 0.08 -0.04 7.28 7.31 1lwsA1 PHE 198 HE2 -0.00 -0.01 0.02 -0.04 7.38 7.35 1lwsA1 PHE 198 HZ -0.00 -0.01 0.02 -0.04 7.32 7.28 1lwsA1 HIS 199 H 0.19 0.58 0.38 -0.55 8.41 9.01 1lwsA1 HIS 199 HA 0.03 0.11 0.50 -0.75 4.63 4.52 1lwsA1 HIS 199 HB2 -0.05 -0.04 0.05 -0.04 3.26 3.18 1lwsA1 HIS 199 HB3 -0.07 0.16 0.01 -0.04 3.20 3.26 1lwsA1 HIS 199 HD2 -0.15 -0.04 -0.11 -0.04 6.97 6.62 1lwsA1 HIS 199 HE1 -0.05 -0.05 -0.03 -0.04 7.75 7.57 1lwsA1 LEU 200 H -0.11 0.24 0.22 -0.55 8.37 8.18 1lwsA1 LEU 200 HA -0.25 0.09 0.77 -0.75 4.35 4.21 1lwsA1 LEU 200 HB2 -0.10 -0.02 0.10 -0.04 1.64 1.58 1lwsA1 LEU 200 HB3 -0.07 0.06 0.08 -0.04 1.64 1.66 1lwsA1 LEU 200 HG -0.12 -0.14 -0.26 -0.04 1.64 1.08 1lwsA1 LEU 200 HD13 -0.06 0.02 0.02 -0.04 0.93 0.87 1lwsA1 LEU 200 HD23 -0.03 -0.01 0.11 -0.04 0.89 0.92 1lwsA1 THR 201 H -0.29 0.14 0.14 -0.55 8.28 7.72 1lwsA1 THR 201 HA -0.20 0.14 0.94 -0.75 4.39 4.51 1lwsA1 THR 201 HB -0.04 -0.02 0.12 -0.04 4.32 4.34 1lwsA1 THR 201 HG23 0.15 0.02 -0.01 -0.04 1.22 1.34 1lwsA1 ILE 202 H -0.02 0.17 0.16 -0.55 8.25 8.02 1lwsA1 ILE 202 HA 0.02 0.04 0.38 -0.75 4.18 3.86 1lwsA1 ILE 202 HB -0.03 0.18 0.33 -0.04 1.89 2.33 1lwsA1 ILE 202 HG12 -0.04 -0.10 -0.83 -0.04 1.49 0.49 1lwsA1 ILE 202 HG13 -0.02 0.03 -0.04 -0.04 1.21 1.13 1lwsA1 ILE 202 HG23 0.00 -0.00 0.07 -0.04 0.93 0.95 1lwsA1 ILE 202 HD13 0.00 -0.01 -0.02 -0.04 0.88 0.82 1lwsA1 GLU 203 H -0.02 -0.27 -0.15 -0.55 8.60 7.61 1lwsA1 GLU 203 HA 0.03 0.13 0.47 -0.75 4.29 4.17 1lwsA1 GLU 203 HB2 -0.07 -0.04 0.01 -0.04 2.09 1.95 1lwsA1 GLU 203 HB3 -0.03 0.06 0.13 -0.04 1.99 2.11 1lwsA1 GLU 203 HG2 -0.07 0.03 -0.11 -0.04 2.34 2.15 1lwsA1 GLU 203 HG3 -0.03 0.10 -0.45 -0.04 2.34 1.92 1lwsA1 GLY 204 H -0.02 -0.30 0.03 -0.55 8.43 7.60 1lwsA1 GLY 204 HA2 -0.00 0.16 0.32 -0.51 4.01 3.98 1lwsA1 GLY 204 HA3 -0.01 0.17 0.40 -0.51 4.01 4.06 1lwsA1 PRO 205 HA 0.05 0.10 0.32 -0.51 4.44 4.40 1lwsA1 PRO 205 HB2 0.24 0.00 -0.09 -0.04 2.28 2.40 1lwsA1 PRO 205 HB3 0.19 0.02 -0.00 -0.04 2.02 2.19 1lwsA1 PRO 205 HG2 -0.04 0.02 0.01 -0.04 2.03 1.97 1lwsA1 PRO 205 HG3 -0.24 0.18 0.03 -0.04 2.03 1.96 1lwsA1 PRO 205 HD2 0.05 0.02 -0.10 -0.04 3.68 3.60 1lwsA1 PRO 205 HD3 -0.05 0.10 0.14 -0.04 3.65 3.80 1lwsA1 LYS 206 H 0.14 0.20 -0.82 -0.55 8.42 7.39 1lwsA1 LYS 206 HA 0.24 0.05 0.44 -0.75 4.32 4.30 1lwsA1 LYS 206 HB2 0.13 -0.06 0.05 -0.04 1.87 1.95 1lwsA1 LYS 206 HB3 0.07 0.19 0.26 -0.04 1.79 2.28 1lwsA1 LYS 206 HG2 0.24 -0.03 -0.25 -0.04 1.46 1.37 1lwsA1 LYS 206 HG3 0.15 0.01 -0.03 -0.04 1.46 1.56 1lwsA1 LYS 206 HD2 -0.09 -0.05 0.04 -0.04 1.69 1.55 1lwsA1 LYS 206 HD3 0.18 0.04 -0.04 -0.04 1.68 1.82 1lwsA1 LYS 206 HE2 0.08 0.02 0.00 -0.04 2.99 3.05 1lwsA1 LYS 206 HE3 0.02 -0.03 0.06 -0.04 2.99 3.00 1lwsA1 VAL 207 H 0.05 0.34 0.13 -0.55 8.24 8.22 1lwsA1 VAL 207 HA 0.45 -0.00 0.29 -0.75 4.13 4.12 1lwsA1 VAL 207 HB 0.11 0.01 0.01 -0.04 2.12 2.20 1lwsA1 VAL 207 HG13 -0.67 0.01 0.05 -0.04 0.97 0.31 1lwsA1 VAL 207 HG23 0.04 0.05 -0.13 -0.04 0.95 0.87 1lwsA1 LEU 208 H 0.21 0.44 -0.68 -0.55 8.37 7.79 1lwsA1 LEU 208 HA 0.20 -0.01 0.29 -0.75 4.35 4.07 1lwsA1 LEU 208 HB2 0.15 0.04 -0.07 -0.04 1.64 1.73 1lwsA1 LEU 208 HB3 0.41 0.07 -0.00 -0.04 1.64 2.07 1lwsA1 LEU 208 HG 0.47 0.00 -0.27 -0.04 1.64 1.80 1lwsA1 LEU 208 HD13 0.12 -0.02 -0.10 -0.04 0.93 0.89 1lwsA1 LEU 208 HD23 -0.03 0.00 -0.11 -0.04 0.89 0.71 1lwsA1 ALA 209 H 0.43 0.49 -0.03 -0.55 8.40 8.74 1lwsA1 ALA 209 HA 0.21 -0.03 0.33 -0.75 4.34 4.10 1lwsA1 ALA 209 HB3 0.14 0.02 0.16 -0.04 1.41 1.70 1lwsA1 TYR 210 H 0.34 0.53 -0.25 -0.55 8.29 8.37 1lwsA1 TYR 210 HA -0.02 0.02 0.21 -0.75 4.56 4.02 1lwsA1 TYR 210 HB2 0.14 0.00 -0.03 -0.04 3.06 3.14 1lwsA1 TYR 210 HB3 0.17 0.09 0.03 -0.04 2.98 3.24 1lwsA1 TYR 210 HD2 -0.08 0.05 -0.18 -0.04 7.15 6.90 1lwsA1 TYR 210 HE2 -0.16 0.01 -0.10 -0.04 6.85 6.55 1lwsA1 LEU 211 H 0.30 0.68 -0.15 -0.55 8.37 8.65 1lwsA1 LEU 211 HA 0.07 -0.05 0.41 -0.75 4.35 4.03 1lwsA1 LEU 211 HB2 0.21 0.21 0.18 -0.04 1.64 2.20 1lwsA1 LEU 211 HB3 0.21 -0.10 -0.06 -0.04 1.64 1.66 1lwsA1 LEU 211 HG 0.34 -0.06 -0.03 -0.04 1.64 1.85 1lwsA1 LEU 211 HD13 0.43 0.07 -0.07 -0.04 0.93 1.31 1lwsA1 LEU 211 HD23 0.23 -0.00 -0.13 -0.04 0.89 0.94 1lwsA1 LEU 212 H 0.10 0.81 -0.06 -0.55 8.37 8.68 1lwsA1 LEU 212 HA -0.06 -0.09 0.25 -0.75 4.35 3.70 1lwsA1 LEU 212 HB2 0.25 0.19 0.07 -0.04 1.64 2.11 1lwsA1 LEU 212 HB3 -0.07 -0.05 -0.04 -0.04 1.64 1.44 1lwsA1 LEU 212 HG 0.02 0.08 -0.10 -0.04 1.64 1.60 1lwsA1 LEU 212 HD13 0.30 -0.04 -0.34 -0.04 0.93 0.82 1lwsA1 LEU 212 HD23 -0.84 -0.03 -0.12 -0.04 0.89 -0.13 1lwsA1 GLY 213 H -0.20 0.37 -0.74 -0.55 8.43 7.31 1lwsA1 GLY 213 HA2 -1.23 0.07 0.49 -0.51 4.01 2.83 1lwsA1 GLY 213 HA3 -0.68 -0.04 0.39 -0.51 4.01 3.18 1lwsA1 LEU 214 H -0.50 0.43 0.10 -0.55 8.37 7.85 1lwsA1 LEU 214 HA -0.39 -0.04 0.20 -0.75 4.35 3.38 1lwsA1 LEU 214 HB2 -0.48 0.04 0.15 -0.04 1.64 1.30 1lwsA1 LEU 214 HB3 -0.81 0.04 -0.03 -0.04 1.64 0.80 1lwsA1 LEU 214 HG -0.51 0.05 -0.00 -0.04 1.64 1.14 1lwsA1 LEU 214 HD13 -0.39 -0.01 -0.03 -0.04 0.93 0.46 1lwsA1 LEU 214 HD23 -0.48 -0.05 0.01 -0.04 0.89 0.33 1lwsA1 TRP 215 H 0.02 0.47 -0.24 -0.55 7.97 7.67 1lwsA1 TRP 215 HA 0.00 0.00 0.03 -0.75 4.62 3.90 1lwsA1 TRP 215 HB2 0.17 -0.12 -0.07 -0.04 3.23 3.18 1lwsA1 TRP 215 HB3 -0.00 0.18 -0.06 -0.04 3.23 3.30 1lwsA1 TRP 215 HD1 0.06 0.29 -0.00 -0.04 7.22 7.53 1lwsA1 TRP 215 HE1 0.18 -0.02 -0.13 -0.04 10.20 10.20 1lwsA1 TRP 215 HE3 0.24 -0.02 -0.06 -0.04 7.59 7.70 1lwsA1 TRP 215 HZ2 0.14 -0.02 -0.19 -0.04 7.44 7.32 1lwsA1 TRP 215 HZ3 0.29 0.26 -0.03 -0.04 7.13 7.61 1lwsA1 TRP 215 HH2 0.31 -0.11 -0.17 -0.04 7.19 7.19 1lwsA1 ILE 216 H 0.10 0.49 -0.28 -0.55 8.25 8.01 1lwsA1 ILE 216 HA -0.54 -0.10 0.34 -0.75 4.18 3.13 1lwsA1 ILE 216 HB -0.08 0.17 0.19 -0.04 1.89 2.12 1lwsA1 ILE 216 HG12 0.57 0.37 0.19 -0.04 1.49 2.57 1lwsA1 ILE 216 HG13 0.64 -0.06 0.05 -0.04 1.21 1.80 1lwsA1 ILE 216 HG23 0.04 -0.05 -0.13 -0.04 0.93 0.75 1lwsA1 ILE 216 HD13 0.61 -0.06 -0.02 -0.04 0.88 1.36 1lwsA1 GLY 217 H -0.22 0.42 -0.07 -0.55 8.43 8.02 1lwsA1 GLY 217 HA2 -0.13 -0.03 0.49 -0.51 4.01 3.83 1lwsA1 GLY 217 HA3 -0.16 -0.06 0.35 -0.51 4.01 3.63 1lwsA1 ASP 218 H -0.20 0.35 -0.04 -0.55 8.40 7.96 1lwsA1 ASP 218 HA -0.10 0.11 0.91 -0.75 4.63 4.80 1lwsA1 ASP 218 HB2 -0.10 0.08 0.19 -0.04 2.71 2.83 1lwsA1 ASP 218 HB3 -0.01 -0.19 0.13 -0.04 2.70 2.59 1lwsA1 GLY 219 H -0.23 0.33 -0.09 -0.55 8.43 7.90 1lwsA1 GLY 219 HA2 0.19 -0.01 0.89 -0.51 4.01 4.57 1lwsA1 GLY 219 HA3 -0.10 0.08 0.39 -0.51 4.01 3.87 1lwsA1 LEU 220 H 0.13 0.18 0.16 -0.55 8.37 8.29 1lwsA1 LEU 220 HA 0.01 -0.00 0.42 -0.75 4.35 4.02 1lwsA1 LEU 220 HB2 0.14 0.03 0.15 -0.04 1.64 1.93 1lwsA1 LEU 220 HB3 0.09 -0.05 0.03 -0.04 1.64 1.66 1lwsA1 LEU 220 HG 0.06 -0.00 -0.05 -0.04 1.64 1.60 1lwsA1 LEU 220 HD13 0.03 -0.00 -0.04 -0.04 0.93 0.88 1lwsA1 LEU 220 HD23 0.03 -0.01 -0.03 -0.04 0.89 0.84 1lwsA1 SER 221 H 0.05 0.09 0.20 -0.55 8.46 8.25 1lwsA1 SER 221 HA 0.30 0.20 0.42 -0.75 4.49 4.65 1lwsA1 SER 221 HB2 0.14 0.13 0.29 -0.04 3.95 4.47 1lwsA1 SER 221 HB3 0.03 0.03 0.20 -0.04 3.93 4.15 1lwsA1 ASP 222 H 0.30 0.07 -0.52 -0.55 8.40 7.71 1lwsA1 ASP 222 HA 0.37 0.20 0.69 -0.75 4.63 5.14 1lwsA1 ASP 222 HB2 0.07 -0.02 0.09 -0.04 2.71 2.82 1lwsA1 ASP 222 HB3 0.13 0.05 -0.17 -0.04 2.70 2.68 1lwsA1 ARG 223 H 0.28 0.35 0.13 -0.55 8.46 8.66 1lwsA1 ARG 223 HA -1.50 0.08 0.47 -0.75 4.34 2.63 1lwsA1 ARG 223 HB2 -0.50 0.01 0.08 -0.04 1.90 1.45 1lwsA1 ARG 223 HB3 -0.25 0.02 -0.45 -0.04 1.80 1.08 1lwsA1 ARG 223 HG2 -0.02 -0.05 -0.20 -0.04 1.67 1.35 1lwsA1 ARG 223 HG3 -0.14 0.02 -0.44 -0.04 1.67 1.07 1lwsA1 ARG 223 HD2 -0.04 -0.02 -0.15 -0.04 3.22 2.97 1lwsA1 ARG 223 HD3 -0.09 0.03 -0.13 -0.04 3.22 2.99 1lwsA1 ALA 224 H -0.38 0.12 0.08 -0.55 8.40 7.67 1lwsA1 ALA 224 HA 0.25 0.15 0.36 -0.75 4.34 4.34 1lwsA1 ALA 224 HB3 0.10 -0.00 0.14 -0.04 1.41 1.60 1lwsA1 THR 225 H 0.30 0.81 0.53 -0.55 8.28 9.37 1lwsA1 THR 225 HA -0.22 0.20 0.91 -0.75 4.39 4.53 1lwsA1 THR 225 HB -0.05 -0.02 -0.07 -0.04 4.32 4.13 1lwsA1 THR 225 HG23 -0.15 -0.04 -0.24 -0.04 1.22 0.75 1lwsA1 PHE 226 H -0.33 0.46 0.29 -0.55 8.34 8.21 1lwsA1 PHE 226 HA 0.04 -0.11 0.58 -0.75 4.62 4.38 1lwsA1 PHE 226 HB2 0.03 0.88 0.41 -0.04 3.15 4.43 1lwsA1 PHE 226 HB3 0.14 0.01 0.09 -0.04 3.06 3.25 1lwsA1 PHE 226 HD2 0.12 0.04 -0.39 -0.04 7.28 7.01 1lwsA1 PHE 226 HE2 0.08 -0.05 -0.12 -0.04 7.38 7.26 1lwsA1 PHE 226 HZ 0.09 -0.04 -0.09 -0.04 7.32 7.23 1lwsA1 SER 227 H 0.18 0.14 0.05 -0.55 8.46 8.29 1lwsA1 SER 227 HA 0.11 0.23 0.94 -0.75 4.49 5.01 1lwsA1 SER 227 HB2 0.04 0.01 0.00 -0.04 3.95 3.97 1lwsA1 SER 227 HB3 0.04 -0.02 0.07 -0.04 3.93 3.98 1lwsA1 VAL 228 H 0.08 0.81 0.48 -0.55 8.24 9.07 1lwsA1 VAL 228 HA 0.06 0.14 0.67 -0.75 4.13 4.24 1lwsA1 VAL 228 HB 0.14 -0.04 -0.09 -0.04 2.12 2.09 1lwsA1 VAL 228 HG13 0.07 -0.03 -0.24 -0.04 0.97 0.73 1lwsA1 VAL 228 HG23 0.25 0.03 -0.16 -0.04 0.95 1.03 1lwsA1 ASP 229 H 0.02 0.20 0.17 -0.55 8.40 8.24 1lwsA1 ASP 229 HA 0.02 0.05 0.70 -0.75 4.63 4.64 1lwsA1 ASP 229 HB2 0.00 0.10 0.16 -0.04 2.71 2.93 1lwsA1 ASP 229 HB3 0.01 -0.04 0.24 -0.04 2.70 2.87 1lwsA1 SER 230 H 0.02 0.33 0.30 -0.55 8.46 8.56 1lwsA1 SER 230 HA 0.02 0.07 0.27 -0.75 4.49 4.10 1lwsA1 SER 230 HB2 0.01 -0.06 -0.00 -0.04 3.95 3.86 1lwsA1 SER 230 HB3 0.02 0.05 0.14 -0.04 3.93 4.09 1lwsA1 ARG 231 H 0.01 0.05 -0.22 -0.55 8.46 7.74 1lwsA1 ARG 231 HA 0.01 0.07 0.34 -0.75 4.34 4.00 1lwsA1 ARG 231 HB2 0.00 0.02 0.08 -0.04 1.90 1.96 1lwsA1 ARG 231 HB3 0.00 -0.04 -0.01 -0.04 1.80 1.72 1lwsA1 ARG 231 HG2 0.00 0.02 0.07 -0.04 1.67 1.72 1lwsA1 ARG 231 HG3 0.00 0.00 0.02 -0.04 1.67 1.65 1lwsA1 ARG 231 HD2 0.00 0.00 -0.04 -0.04 3.22 3.14 1lwsA1 ARG 231 HD3 0.00 -0.01 -0.30 -0.04 3.22 2.87 1lwsA1 ASP 232 H 0.01 0.22 -0.28 -0.55 8.40 7.80 1lwsA1 ASP 232 HA 0.01 0.00 0.65 -0.75 4.63 4.54 1lwsA1 ASP 232 HB2 0.01 -0.01 0.17 -0.04 2.71 2.84 1lwsA1 ASP 232 HB3 0.02 0.16 0.24 -0.04 2.70 3.08 1lwsA1 THR 233 H 0.00 0.16 0.26 -0.55 8.28 8.15 1lwsA1 THR 233 HA 0.01 0.22 0.51 -0.75 4.39 4.38 1lwsA1 THR 233 HB -0.00 -0.09 0.16 -0.04 4.32 4.35 1lwsA1 THR 233 HG23 0.00 0.00 -0.03 -0.04 1.22 1.16 1lwsA1 SER 234 H -0.01 0.03 0.06 -0.55 8.46 8.00 1lwsA1 SER 234 HA -0.02 0.05 0.31 -0.75 4.49 4.08 1lwsA1 SER 234 HB2 -0.03 -0.09 0.13 -0.04 3.95 3.92 1lwsA1 SER 234 HB3 -0.01 0.14 0.02 -0.04 3.93 4.04 1lwsA1 LEU 235 H 0.01 -0.04 -0.55 -0.55 8.37 7.24 1lwsA1 LEU 235 HA 0.02 -0.02 0.17 -0.75 4.35 3.77 1lwsA1 LEU 235 HB2 0.03 -0.16 -0.03 -0.04 1.64 1.44 1lwsA1 LEU 235 HB3 0.03 0.28 0.03 -0.04 1.64 1.93 1lwsA1 LEU 235 HG 0.05 0.04 0.05 -0.04 1.64 1.73 1lwsA1 LEU 235 HD13 0.06 -0.03 0.02 -0.04 0.93 0.93 1lwsA1 LEU 235 HD23 -0.00 0.00 0.08 -0.04 0.89 0.93 1lwsA1 GLU 237 HA 0.03 -0.18 0.42 -0.75 4.29 3.81 1lwsA1 GLU 237 HB2 0.00 0.13 0.04 -0.04 2.09 2.21 1lwsA1 GLU 237 HB3 0.02 -0.11 -0.07 -0.04 1.99 1.79 1lwsA1 GLU 237 HG2 0.01 -0.08 0.05 -0.04 2.34 2.28 1lwsA1 GLU 237 HG3 0.01 0.10 0.04 -0.04 2.34 2.45 1lwsA1 ARG 238 H -0.01 0.83 -0.54 -0.55 8.46 8.18 1lwsA1 ARG 238 HA -0.04 -0.06 0.34 -0.75 4.34 3.83 1lwsA1 ARG 238 HB2 -0.15 0.11 0.07 -0.04 1.90 1.89 1lwsA1 ARG 238 HB3 -0.14 -0.01 0.10 -0.04 1.80 1.70 1lwsA1 ARG 238 HG2 -1.09 -0.03 -0.07 -0.04 1.67 0.44 1lwsA1 ARG 238 HG3 -1.32 -0.09 -0.08 -0.04 1.67 0.15 1lwsA1 ARG 238 HD2 -0.23 -0.07 0.00 -0.04 3.22 2.88 1lwsA1 ARG 238 HD3 -0.25 0.05 -0.06 -0.04 3.22 2.92 1lwsA1 VAL 239 H 0.06 0.68 0.07 -0.55 8.24 8.49 1lwsA1 VAL 239 HA 0.18 0.02 0.35 -0.75 4.13 3.93 1lwsA1 VAL 239 HB 0.17 -0.02 -0.05 -0.04 2.12 2.17 1lwsA1 VAL 239 HG13 0.45 -0.01 -0.11 -0.04 0.97 1.25 1lwsA1 VAL 239 HG23 0.19 0.12 0.03 -0.04 0.95 1.25 1lwsA1 THR 240 H 0.09 0.19 -0.25 -0.55 8.28 7.76 1lwsA1 THR 240 HA 0.07 -0.04 0.32 -0.75 4.39 3.99 1lwsA1 THR 240 HB 0.05 0.24 0.25 -0.04 4.32 4.82 1lwsA1 THR 240 HG23 0.04 -0.02 -0.07 -0.04 1.22 1.13 1lwsA1 GLU 241 H 0.09 0.77 0.06 -0.55 8.60 8.97 1lwsA1 GLU 241 HA 0.06 -0.05 0.36 -0.75 4.29 3.90 1lwsA1 GLU 241 HB2 0.08 0.00 0.08 -0.04 2.09 2.21 1lwsA1 GLU 241 HB3 0.21 0.07 0.12 -0.04 1.99 2.36 1lwsA1 GLU 241 HG2 0.04 -0.00 -0.27 -0.04 2.34 2.07 1lwsA1 GLU 241 HG3 0.03 -0.06 -0.01 -0.04 2.34 2.26 1lwsA1 TYR 242 H 0.38 0.74 -0.08 -0.55 8.29 8.78 1lwsA1 TYR 242 HA 0.00 -0.07 0.41 -0.75 4.56 4.15 1lwsA1 TYR 242 HB2 0.02 0.26 0.18 -0.04 3.06 3.47 1lwsA1 TYR 242 HB3 0.05 -0.07 -0.03 -0.04 2.98 2.89 1lwsA1 TYR 242 HD2 -0.04 -0.00 0.07 -0.04 7.15 7.14 1lwsA1 TYR 242 HE2 -0.10 -0.02 -0.05 -0.04 6.85 6.63 1lwsA1 ALA 243 H 0.18 1.08 -0.09 -0.55 8.40 9.03 1lwsA1 ALA 243 HA 0.12 -0.09 0.27 -0.75 4.34 3.87 1lwsA1 ALA 243 HB3 0.08 -0.02 -0.07 -0.04 1.41 1.36 1lwsA1 GLU 244 H 0.06 0.77 0.03 -0.55 8.60 8.91 1lwsA1 GLU 244 HA 0.02 0.06 0.47 -0.75 4.29 4.09 1lwsA1 GLU 244 HB2 0.02 -0.09 0.12 -0.04 2.09 2.10 1lwsA1 GLU 244 HB3 0.03 0.19 0.24 -0.04 1.99 2.41 1lwsA1 GLU 244 HG2 0.00 -0.08 0.01 -0.04 2.34 2.24 1lwsA1 GLU 244 HG3 -0.01 0.05 -0.16 -0.04 2.34 2.18 1lwsA1 LYS 245 H -0.01 0.76 -0.02 -0.55 8.42 8.60 1lwsA1 LYS 245 HA -0.04 -0.07 0.31 -0.75 4.32 3.77 1lwsA1 LYS 245 HB2 -0.13 0.13 0.16 -0.04 1.87 1.99 1lwsA1 LYS 245 HB3 -0.13 0.03 0.06 -0.04 1.79 1.70 1lwsA1 LYS 245 HG2 -0.20 -0.08 -0.04 -0.04 1.46 1.10 1lwsA1 LYS 245 HG3 -0.09 -0.03 0.00 -0.04 1.46 1.30 1lwsA1 LYS 245 HD2 -0.07 -0.01 0.01 -0.04 1.69 1.59 1lwsA1 LYS 245 HD3 -0.13 0.02 -0.03 -0.04 1.68 1.50 1lwsA1 LYS 245 HE2 -0.07 -0.01 -0.03 -0.04 2.99 2.85 1lwsA1 LYS 245 HE3 -0.06 -0.02 -0.02 -0.04 2.99 2.85 1lwsA1 LEU 246 H 0.02 0.64 -0.16 -0.55 8.37 8.33 1lwsA1 LEU 246 HA 0.01 -0.05 0.44 -0.75 4.35 3.99 1lwsA1 LEU 246 HB2 0.07 -0.02 0.02 -0.04 1.64 1.67 1lwsA1 LEU 246 HB3 0.06 0.09 -0.00 -0.04 1.64 1.74 1lwsA1 LEU 246 HG 0.06 -0.04 0.03 -0.04 1.64 1.65 1lwsA1 LEU 246 HD13 0.10 -0.03 -0.10 -0.04 0.93 0.86 1lwsA1 LEU 246 HD23 0.06 -0.02 -0.00 -0.04 0.89 0.89 1lwsA1 ASN 247 H 0.01 0.83 -0.37 -0.55 8.53 8.45 1lwsA1 ASN 247 HA 0.00 0.03 0.38 -0.75 4.76 4.43 1lwsA1 ASN 247 HB2 -0.01 -0.02 -0.10 -0.04 2.88 2.70 1lwsA1 ASN 247 HB3 0.01 0.21 0.45 -0.04 2.79 3.42 1lwsA1 ASN 247 HD21 -0.02 -0.09 0.09 -0.04 7.03 6.97 1lwsA1 ASN 247 HD22 -0.01 0.05 0.14 -0.04 7.74 7.88 1lwsA1 LEU 248 H 0.03 0.59 0.08 -0.55 8.37 8.53 1lwsA1 LEU 248 HA 0.03 0.08 0.79 -0.75 4.35 4.49 1lwsA1 LEU 248 HB2 0.03 -0.04 -0.18 -0.04 1.64 1.42 1lwsA1 LEU 248 HB3 0.02 0.00 -0.15 -0.04 1.64 1.47 1lwsA1 LEU 248 HG 0.04 0.05 -0.60 -0.04 1.64 1.08 1lwsA1 LEU 248 HD13 0.05 -0.03 -0.11 -0.04 0.93 0.80 1lwsA1 LEU 248 HD23 0.04 0.12 -0.16 -0.04 0.89 0.85 1lwsA1 CYS 249 H 0.03 0.56 0.23 -0.55 8.50 8.77 1lwsA1 CYS 249 HA 0.02 0.21 0.97 -0.75 4.58 5.04 1lwsA1 CYS 249 HB2 0.05 0.07 0.05 -0.04 2.97 3.10 1lwsA1 CYS 249 HB3 0.05 -0.04 -0.04 -0.04 2.97 2.89 1lwsA1 ALA 250 H 0.02 0.14 0.07 -0.55 8.40 8.08 1lwsA1 ALA 250 HA -0.03 0.15 0.20 -0.75 4.34 3.91 1lwsA1 ALA 250 HB3 0.01 0.00 0.07 -0.04 1.41 1.46 1lwsA1 VAL 260 HA 0.00 -0.06 0.21 -0.75 4.13 3.53 1lwsA1 VAL 260 HB 0.00 -0.04 0.18 -0.04 2.12 2.22 1lwsA1 VAL 260 HG13 -0.00 0.01 0.06 -0.04 0.97 1.00 1lwsA1 VAL 260 HG23 0.00 0.06 0.10 -0.04 0.95 1.08 1lwsA1 ALA 261 H 0.00 0.07 0.14 -0.55 8.40 8.07 1lwsA1 ALA 261 HA 0.01 0.02 0.73 -0.75 4.34 4.34 1lwsA1 ALA 261 HB3 0.01 -0.00 0.09 -0.04 1.41 1.46 1lwsA1 LYS 262 H 0.03 0.40 0.38 -0.55 8.42 8.67 1lwsA1 LYS 262 HA 0.02 0.13 0.64 -0.75 4.32 4.36 1lwsA1 LYS 262 HB2 0.03 0.03 0.14 -0.04 1.87 2.04 1lwsA1 LYS 262 HB3 0.02 0.04 -0.07 -0.04 1.79 1.74 1lwsA1 LYS 262 HG2 0.01 0.12 -0.33 -0.04 1.46 1.23 1lwsA1 LYS 262 HG3 0.02 -0.04 -0.13 -0.04 1.46 1.27 1lwsA1 LYS 262 HD2 0.02 -0.01 -0.62 -0.04 1.69 1.05 1lwsA1 LYS 262 HD3 0.02 -0.01 3.92 -0.04 1.68 5.57 1lwsA1 LYS 262 HE2 0.01 0.00 0.18 -0.04 2.99 3.14 1lwsA1 LYS 262 HE3 0.01 0.02 -0.16 -0.04 2.99 2.82 1lwsA1 THR 263 H 0.01 0.23 0.12 -0.55 8.28 8.10 1lwsA1 THR 263 HA 0.03 0.14 0.52 -0.75 4.39 4.33 1lwsA1 THR 263 HB 0.01 -0.02 0.07 -0.04 4.32 4.33 1lwsA1 THR 263 HG23 -0.03 -0.01 -0.49 -0.04 1.22 0.64 1lwsA1 VAL 264 H -0.10 0.80 0.28 -0.55 8.24 8.67 1lwsA1 VAL 264 HA -0.08 0.17 0.94 -0.75 4.13 4.40 1lwsA1 VAL 264 HB -0.34 -0.00 0.01 -0.04 2.12 1.74 1lwsA1 VAL 264 HG13 -0.05 0.01 -0.03 -0.04 0.97 0.86 1lwsA1 VAL 264 HG23 0.06 0.05 -0.19 -0.04 0.95 0.84 1lwsA1 ASN 265 H -0.13 0.21 0.18 -0.55 8.53 8.24 1lwsA1 ASN 265 HA -0.35 0.15 0.87 -0.75 4.76 4.67 1lwsA1 ASN 265 HB2 -0.17 0.00 0.05 -0.04 2.88 2.72 1lwsA1 ASN 265 HB3 -0.65 0.01 0.00 -0.04 2.79 2.12 1lwsA1 ASN 265 HD21 0.02 0.02 -0.08 -0.04 7.03 6.94 1lwsA1 ASN 265 HD22 0.03 0.04 0.04 -0.04 7.74 7.81 1lwsA1 LEU 266 H -0.45 0.28 0.15 -0.55 8.37 7.81 1lwsA1 LEU 266 HA -0.20 0.63 1.16 -0.75 4.35 5.19 1lwsA1 LEU 266 HB2 -0.13 -0.01 0.19 -0.04 1.64 1.64 1lwsA1 LEU 266 HB3 -0.06 -0.01 -0.01 -0.04 1.64 1.51 1lwsA1 LEU 266 HG -0.31 -0.00 -0.25 -0.04 1.64 1.03 1lwsA1 LEU 266 HD13 0.10 -0.01 -0.12 -0.04 0.93 0.86 1lwsA1 LEU 266 HD23 -0.09 0.06 -0.31 -0.04 0.89 0.51 1lwsA1 TYR 267 H -0.10 0.24 0.08 -0.55 8.29 7.96 1lwsA1 TYR 267 HA -0.02 0.13 0.68 -0.75 4.56 4.61 1lwsA1 TYR 267 HB2 -0.02 -0.00 0.01 -0.04 3.06 3.01 1lwsA1 TYR 267 HB3 -0.02 0.04 0.02 -0.04 2.98 2.97 1lwsA1 TYR 267 HD2 -0.03 0.03 -0.09 -0.04 7.15 7.02 1lwsA1 TYR 267 HE2 -0.05 0.01 -0.08 -0.04 6.85 6.69 1lwsA1 SER 268 H 0.14 0.12 0.06 -0.55 8.46 8.23 1lwsA1 SER 268 HA 0.04 0.22 0.35 -0.75 4.49 4.35 1lwsA1 SER 268 HB2 0.03 -0.07 0.37 -0.04 3.95 4.24 1lwsA1 SER 268 HB3 0.01 0.07 0.18 -0.04 3.93 4.16 1lwsA1 GLU 283 HA 0.10 -0.03 0.16 -0.75 4.29 3.76 1lwsA1 GLU 283 HB2 0.05 -0.02 0.09 -0.04 2.09 2.17 1lwsA1 GLU 283 HB3 0.04 -0.02 0.07 -0.04 1.99 2.04 1lwsA1 GLU 283 HG2 0.03 0.02 0.03 -0.04 2.34 2.38 1lwsA1 GLU 283 HG3 0.10 -0.01 0.01 -0.04 2.34 2.40 1lwsA1 ASN 284 H 0.13 0.16 0.12 -0.55 8.53 8.39 1lwsA1 ASN 284 HA 0.08 0.30 1.01 -0.75 4.76 5.40 1lwsA1 ASN 284 HB2 0.06 0.08 -0.01 -0.04 2.88 2.97 1lwsA1 ASN 284 HB3 0.12 -0.09 0.16 -0.04 2.79 2.94 1lwsA1 ASN 284 HD21 0.07 0.10 0.03 -0.04 7.03 7.19 1lwsA1 ASN 284 HD22 0.14 -0.09 0.06 -0.04 7.74 7.80 1lwsA1 PRO 285 HA 0.09 0.08 0.28 -0.51 4.44 4.39 1lwsA1 PRO 285 HB2 0.08 -0.03 0.03 -0.04 2.28 2.32 1lwsA1 PRO 285 HB3 0.08 0.08 -0.01 -0.04 2.02 2.12 1lwsA1 PRO 285 HG2 0.07 0.21 0.05 -0.04 2.03 2.31 1lwsA1 PRO 285 HG3 0.09 0.04 0.03 -0.04 2.03 2.15 1lwsA1 PRO 285 HD2 0.07 0.08 0.14 -0.04 3.68 3.93 1lwsA1 PRO 285 HD3 0.07 0.28 0.27 -0.04 3.65 4.23 1lwsA1 LEU 286 H 0.08 0.19 -0.13 -0.55 8.37 7.97 1lwsA1 LEU 286 HA 0.02 0.09 0.24 -0.75 4.35 3.95 1lwsA1 LEU 286 HB2 0.08 0.05 0.06 -0.04 1.64 1.79 1lwsA1 LEU 286 HB3 0.09 -0.03 -0.02 -0.04 1.64 1.64 1lwsA1 LEU 286 HG 0.07 0.03 -0.05 -0.04 1.64 1.65 1lwsA1 LEU 286 HD13 0.19 0.02 -0.09 -0.04 0.93 1.01 1lwsA1 LEU 286 HD23 -0.04 -0.01 -0.18 -0.04 0.89 0.61 1lwsA1 TRP 287 H 0.25 0.13 -0.23 -0.55 7.97 7.57 1lwsA1 TRP 287 HA -0.19 0.00 0.35 -0.75 4.62 4.03 1lwsA1 TRP 287 HB2 -0.05 -0.06 0.15 -0.04 3.23 3.23 1lwsA1 TRP 287 HB3 -0.02 0.14 0.12 -0.04 3.23 3.43 1lwsA1 TRP 287 HD1 0.00 0.03 -0.04 -0.04 7.22 7.17 1lwsA1 TRP 287 HE1 0.01 0.02 -0.02 -0.04 10.20 10.16 1lwsA1 TRP 287 HE3 -0.26 -0.03 -0.08 -0.04 7.59 7.17 1lwsA1 TRP 287 HZ2 0.04 0.02 -0.08 -0.04 7.44 7.38 1lwsA1 TRP 287 HZ3 -0.29 0.11 -0.33 -0.04 7.13 6.58 1lwsA1 TRP 287 HH2 0.11 0.05 -0.39 -0.04 7.19 6.92 1lwsA1 ASP 288 H 0.14 0.49 -0.25 -0.55 8.40 8.24 1lwsA1 ASP 288 HA -0.04 -0.05 0.45 -0.75 4.63 4.23 1lwsA1 ASP 288 HB2 0.09 0.07 0.17 -0.04 2.71 2.99 1lwsA1 ASP 288 HB3 0.08 -0.05 0.20 -0.04 2.70 2.88 1lwsA1 ALA 289 H -0.20 0.48 -0.68 -0.55 8.40 7.46 1lwsA1 ALA 289 HA -0.06 0.05 0.65 -0.75 4.34 4.23 1lwsA1 ALA 289 HB3 -0.06 0.07 -0.02 -0.04 1.41 1.35 1lwsA1 ILE 290 H -0.36 0.68 0.24 -0.55 8.25 8.27 1lwsA1 ILE 290 HA -0.33 0.05 0.35 -0.75 4.18 3.50 1lwsA1 ILE 290 HB -1.01 0.01 0.06 -0.04 1.89 0.91 1lwsA1 ILE 290 HG12 -0.97 0.04 -0.04 -0.04 1.49 0.48 1lwsA1 ILE 290 HG13 -0.48 0.20 -0.08 -0.04 1.21 0.81 1lwsA1 ILE 290 HG23 -0.96 0.01 -0.09 -0.04 0.93 -0.15 1lwsA1 ILE 290 HD13 -1.44 -0.01 -0.18 -0.04 0.88 -0.79 1lwsA1 VAL 291 H -0.38 0.06 -0.52 -0.55 8.24 6.84 1lwsA1 VAL 291 HA -0.31 0.22 0.88 -0.75 4.13 4.16 1lwsA1 VAL 291 HB -0.26 -0.11 0.11 -0.04 2.12 1.82 1lwsA1 VAL 291 HG13 -0.16 0.00 -0.08 -0.04 0.97 0.70 1lwsA1 VAL 291 HG23 -1.03 0.14 -0.01 -0.04 0.95 0.01 1lwsA1 GLY 292 H -0.11 0.04 -0.10 -0.55 8.43 7.72 1lwsA1 GLY 292 HA2 -0.00 0.03 0.32 -0.51 4.01 3.85 1lwsA1 GLY 292 HA3 -0.02 0.10 0.25 -0.51 4.01 3.83 1lwsA1 LEU 293 H -0.11 0.43 -0.10 -0.55 8.37 8.05 1lwsA1 LEU 293 HA -0.24 0.12 0.63 -0.75 4.35 4.11 1lwsA1 LEU 293 HB2 0.63 0.05 -0.04 -0.04 1.64 2.24 1lwsA1 LEU 293 HB3 -0.04 -0.04 0.06 -0.04 1.64 1.58 1lwsA1 LEU 293 HG -0.68 -0.05 0.01 -0.04 1.64 0.88 1lwsA1 LEU 293 HD13 0.42 -0.00 -0.01 -0.04 0.93 1.30 1lwsA1 LEU 293 HD23 -0.62 0.02 -0.09 -0.04 0.89 0.16 1lwsA1 GLY 294 H -0.04 0.33 -0.73 -0.55 8.43 7.45 1lwsA1 GLY 294 HA2 -0.04 0.13 0.25 -0.51 4.01 3.84 1lwsA1 GLY 294 HA3 -0.07 -0.02 0.34 -0.51 4.01 3.75 1lwsA1 PHE 295 H 0.31 0.14 -0.12 -0.55 8.34 8.11 1lwsA1 PHE 295 HA 0.07 0.30 0.60 -0.75 4.62 4.84 1lwsA1 PHE 295 HB2 -0.07 -0.09 0.12 -0.04 3.15 3.07 1lwsA1 PHE 295 HB3 0.28 -0.02 0.05 -0.04 3.06 3.33 1lwsA1 PHE 295 HD2 0.12 0.04 -0.11 -0.04 7.28 7.29 1lwsA1 PHE 295 HE2 -0.16 -0.02 -0.10 -0.04 7.38 7.06 1lwsA1 PHE 295 HZ 0.04 -0.04 -0.10 -0.04 7.32 7.18 1lwsA1 LEU 296 H 0.06 0.39 -0.05 -0.55 8.37 8.22 1lwsA1 LEU 296 HA 0.20 0.17 0.74 -0.75 4.35 4.71 1lwsA1 LEU 296 HB2 0.24 -0.04 -0.14 -0.04 1.64 1.66 1lwsA1 LEU 296 HB3 -0.09 0.03 0.08 -0.04 1.64 1.62 1lwsA1 LEU 296 HG 0.22 -0.04 -0.20 -0.04 1.64 1.58 1lwsA1 LEU 296 HD13 0.06 -0.03 -0.42 -0.04 0.93 0.50 1lwsA1 LEU 296 HD23 0.25 0.33 -0.58 -0.04 0.89 0.85 1lwsA1 LYS 297 H 0.05 0.52 -0.04 -0.55 8.42 8.40 1lwsA1 LYS 297 HA 0.00 0.11 0.93 -0.75 4.32 4.62 1lwsA1 LYS 297 HB2 -0.00 -0.06 -0.06 -0.04 1.87 1.71 1lwsA1 LYS 297 HB3 -0.01 0.10 -0.11 -0.04 1.79 1.73 1lwsA1 LYS 297 HG2 -0.00 0.00 -0.13 -0.04 1.46 1.29 1lwsA1 LYS 297 HG3 0.02 0.16 -0.09 -0.04 1.46 1.50 1lwsA1 LYS 297 HD2 0.00 0.00 0.04 -0.04 1.69 1.69 1lwsA1 LYS 297 HD3 -0.00 -0.04 -0.04 -0.04 1.68 1.56 1lwsA1 LYS 297 HE2 0.00 -0.07 0.01 -0.04 2.99 2.89 1lwsA1 LYS 297 HE3 -0.00 -0.03 -0.01 -0.04 2.99 2.91 1lwsA1 ASP 298 H 0.01 0.21 0.09 -0.55 8.40 8.16 1lwsA1 ASP 298 HA 0.03 -0.00 0.35 -0.75 4.63 4.25 1lwsA1 ASP 298 HB2 0.01 0.06 -0.23 -0.04 2.71 2.51 1lwsA1 ASP 298 HB3 0.02 -0.01 0.21 -0.04 2.70 2.88 1lwsA1 GLY 299 H 0.07 0.10 -0.20 -0.55 8.43 7.85 1lwsA1 GLY 299 HA2 0.10 -0.00 0.33 -0.51 4.01 3.92 1lwsA1 GLY 299 HA3 0.06 0.11 0.58 -0.51 4.01 4.25 1lwsA1 VAL 300 H 0.02 0.41 -0.21 -0.55 8.24 7.91 1lwsA1 VAL 300 HA -0.01 0.18 0.89 -0.75 4.13 4.44 1lwsA1 VAL 300 HB -0.09 0.08 0.06 -0.04 2.12 2.13 1lwsA1 VAL 300 HG13 -0.48 -0.04 0.18 -0.04 0.97 0.58 1lwsA1 VAL 300 HG23 -0.04 0.02 0.05 -0.04 0.95 0.94 1lwsA1 LYS 301 H -0.14 0.04 0.21 -0.55 8.42 7.98 1lwsA1 LYS 301 HA 0.22 0.21 0.65 -0.75 4.32 4.65 1lwsA1 LYS 301 HB2 -0.02 -0.12 0.17 -0.04 1.87 1.85 1lwsA1 LYS 301 HB3 0.10 0.05 0.12 -0.04 1.79 2.02 1lwsA1 LYS 301 HG2 0.26 0.02 -0.01 -0.04 1.46 1.70 1lwsA1 LYS 301 HG3 -0.04 -0.11 0.10 -0.04 1.46 1.37 1lwsA1 LYS 301 HD2 -0.31 0.01 0.14 -0.04 1.69 1.49 1lwsA1 LYS 301 HD3 -1.18 0.09 -0.03 -0.04 1.68 0.52 1lwsA1 LYS 301 HE2 -0.20 -0.18 0.11 -0.04 2.99 2.68 1lwsA1 LYS 301 HE3 -0.06 -0.18 0.15 -0.04 2.99 2.86 1lwsA1 ASN 302 H 0.22 0.57 0.26 -0.55 8.53 9.03 1lwsA1 ASN 302 HA 0.06 -0.18 0.22 -0.75 4.76 4.11 1lwsA1 ASN 302 HB2 0.02 0.13 0.02 -0.04 2.88 3.00 1lwsA1 ASN 302 HB3 0.01 0.07 -0.21 -0.04 2.79 2.62 1lwsA1 ASN 302 HD21 -0.05 -0.03 -0.22 -0.04 7.03 6.69 1lwsA1 ASN 302 HD22 -0.04 0.02 -0.21 -0.04 7.74 7.47 1lwsA1 ILE 303 H 0.02 0.07 -0.04 -0.55 8.25 7.76 1lwsA1 ILE 303 HA -0.09 0.12 0.51 -0.75 4.18 3.98 1lwsA1 ILE 303 HB -0.03 -0.12 0.13 -0.04 1.89 1.83 1lwsA1 ILE 303 HG12 0.16 0.05 -0.08 -0.04 1.49 1.58 1lwsA1 ILE 303 HG13 0.28 0.06 -0.02 -0.04 1.21 1.49 1lwsA1 ILE 303 HG23 -0.22 0.07 -0.22 -0.04 0.93 0.51 1lwsA1 ILE 303 HD13 0.13 -0.04 0.01 -0.04 0.88 0.94 1lwsA1 PRO 304 HA -0.15 -0.01 0.29 -0.51 4.44 4.05 1lwsA1 PRO 304 HB2 0.09 -0.16 -0.06 -0.04 2.28 2.12 1lwsA1 PRO 304 HB3 -0.20 0.30 0.03 -0.04 2.02 2.11 1lwsA1 PRO 304 HG2 -0.92 -0.11 -0.10 -0.04 2.03 0.85 1lwsA1 PRO 304 HG3 -0.98 0.05 -0.10 -0.04 2.03 0.95 1lwsA1 PRO 304 HD2 -0.62 0.01 0.22 -0.04 3.68 3.24 1lwsA1 PRO 304 HD3 -0.62 0.37 0.26 -0.04 3.65 3.62 1lwsA1 SER 305 H -0.10 0.09 0.11 -0.55 8.46 8.01 1lwsA1 SER 305 HA -0.18 0.20 0.46 -0.75 4.49 4.21 1lwsA1 SER 305 HB2 -0.10 0.07 -0.01 -0.04 3.95 3.86 1lwsA1 SER 305 HB3 -0.09 0.02 0.09 -0.04 3.93 3.91 1lwsA1 PHE 306 H 0.03 0.09 -0.00 -0.55 8.34 7.91 1lwsA1 PHE 306 HA -0.17 0.06 0.23 -0.75 4.62 3.99 1lwsA1 PHE 306 HB2 -0.41 -0.02 -0.02 -0.04 3.15 2.66 1lwsA1 PHE 306 HB3 -0.40 0.00 0.06 -0.04 3.06 2.68 1lwsA1 PHE 306 HD2 -0.22 -0.09 -0.26 -0.04 7.28 6.67 1lwsA1 PHE 306 HE2 -0.19 0.04 -0.17 -0.04 7.38 7.02 1lwsA1 PHE 306 HZ 0.01 0.00 -0.10 -0.04 7.32 7.19 1lwsA1 LEU 307 H -1.49 0.10 -0.80 -0.55 8.37 5.63 1lwsA1 LEU 307 HA -0.77 -0.11 0.20 -0.75 4.35 2.92 1lwsA1 LEU 307 HB2 -1.21 -0.00 -0.08 -0.04 1.64 0.31 1lwsA1 LEU 307 HB3 -0.60 0.14 -0.08 -0.04 1.64 1.06 1lwsA1 LEU 307 HG -0.49 0.02 -0.04 -0.04 1.64 1.09 1lwsA1 LEU 307 HD13 -0.64 -0.04 -0.09 -0.04 0.93 0.12 1lwsA1 LEU 307 HD23 -1.14 0.01 -0.08 -0.04 0.89 -0.37 1lwsA1 SER 308 H -0.29 0.86 -0.23 -0.55 8.46 8.25 1lwsA1 SER 308 HA -0.13 0.04 0.35 -0.75 4.49 4.00 1lwsA1 SER 308 HB2 -0.12 -0.04 -0.12 -0.04 3.95 3.63 1lwsA1 SER 308 HB3 -0.09 0.01 -0.04 -0.04 3.93 3.77 1lwsA1 THR 309 H -0.09 0.63 -0.33 -0.55 8.28 7.94 1lwsA1 THR 309 HA 0.05 0.37 0.87 -0.75 4.39 4.93 1lwsA1 THR 309 HB -0.01 -0.04 0.03 -0.04 4.32 4.25 1lwsA1 THR 309 HG23 -0.08 0.02 -0.27 -0.04 1.22 0.85 1lwsA1 ASP 310 H 0.01 0.47 -0.14 -0.55 8.40 8.20 1lwsA1 ASP 310 HA 0.18 0.05 0.94 -0.75 4.63 5.04 1lwsA1 ASP 310 HB2 0.12 0.09 -0.13 -0.04 2.71 2.76 1lwsA1 ASP 310 HB3 0.15 0.07 -0.08 -0.04 2.70 2.79 1lwsA1 ASN 311 H 0.17 0.23 0.24 -0.55 8.53 8.62 1lwsA1 ASN 311 HA 0.09 0.04 0.35 -0.75 4.76 4.48 1lwsA1 ASN 311 HB2 0.15 0.03 0.16 -0.04 2.88 3.18 1lwsA1 ASN 311 HB3 0.19 -0.09 0.08 -0.04 2.79 2.94 1lwsA1 ASN 311 HD21 0.09 0.02 0.01 -0.04 7.03 7.11 1lwsA1 ASN 311 HD22 0.10 0.03 0.03 -0.04 7.74 7.86 1lwsA1 ILE 312 H 0.06 0.12 0.14 -0.55 8.25 8.02 1lwsA1 ILE 312 HA 0.05 0.27 0.49 -0.75 4.18 4.23 1lwsA1 ILE 312 HB 0.06 -0.13 0.21 -0.04 1.89 1.99 1lwsA1 ILE 312 HG12 0.05 0.10 0.09 -0.04 1.49 1.69 1lwsA1 ILE 312 HG13 0.05 0.10 0.09 -0.04 1.21 1.41 1lwsA1 ILE 312 HG23 0.08 -0.01 -0.07 -0.04 0.93 0.88 1lwsA1 ILE 312 HD13 0.06 0.01 0.04 -0.04 0.88 0.95 1lwsA1 GLY 313 H 0.08 0.10 -0.03 -0.55 8.43 8.03 1lwsA1 GLY 313 HA2 0.09 0.09 0.28 -0.51 4.01 3.95 1lwsA1 GLY 313 HA3 0.10 -0.02 0.25 -0.51 4.01 3.84 1lwsA1 THR 314 H 0.12 -0.02 -0.42 -0.55 8.28 7.42 1lwsA1 THR 314 HA 0.12 -0.08 0.28 -0.75 4.39 3.95 1lwsA1 THR 314 HB 0.07 0.35 0.02 -0.04 4.32 4.72 1lwsA1 THR 314 HG23 -0.29 -0.01 -0.14 -0.04 1.22 0.74 1lwsA1 ARG 315 H 0.03 0.60 -0.01 -0.55 8.46 8.53 1lwsA1 ARG 315 HA -0.03 -0.08 0.31 -0.75 4.34 3.79 1lwsA1 ARG 315 HB2 0.02 -0.04 0.19 -0.04 1.90 2.04 1lwsA1 ARG 315 HB3 -0.01 -0.04 -0.02 -0.04 1.80 1.69 1lwsA1 ARG 315 HG2 -0.09 0.10 0.11 -0.04 1.67 1.74 1lwsA1 ARG 315 HG3 -0.00 0.23 0.10 -0.04 1.67 1.96 1lwsA1 ARG 315 HD2 0.01 -0.12 0.02 -0.04 3.22 3.10 1lwsA1 ARG 315 HD3 -0.03 -0.03 0.02 -0.04 3.22 3.14 1lwsA1 GLU 316 H 0.05 0.26 -0.18 -0.55 8.60 8.18 1lwsA1 GLU 316 HA 0.03 0.01 0.28 -0.75 4.29 3.85 1lwsA1 GLU 316 HB2 0.06 0.05 0.08 -0.04 2.09 2.24 1lwsA1 GLU 316 HB3 0.03 -0.02 -0.02 -0.04 1.99 1.93 1lwsA1 GLU 316 HG2 0.02 0.05 -0.03 -0.04 2.34 2.33 1lwsA1 GLU 316 HG3 0.05 -0.01 -0.11 -0.04 2.34 2.22 1lwsA1 THR 317 H 0.10 0.71 -0.17 -0.55 8.28 8.37 1lwsA1 THR 317 HA 0.12 -0.01 0.40 -0.75 4.39 4.15 1lwsA1 THR 317 HB 0.15 0.15 0.16 -0.04 4.32 4.73 1lwsA1 THR 317 HG23 0.25 -0.01 -0.23 -0.04 1.22 1.19 1lwsA1 PHE 318 H 0.18 0.68 0.03 -0.55 8.34 8.67 1lwsA1 PHE 318 HA -0.03 0.04 0.16 -0.75 4.62 4.04 1lwsA1 PHE 318 HB2 -0.08 -0.07 0.05 -0.04 3.15 3.01 1lwsA1 PHE 318 HB3 -0.06 0.24 0.03 -0.04 3.06 3.23 1lwsA1 PHE 318 HD2 -0.01 0.02 -0.17 -0.04 7.28 7.08 1lwsA1 PHE 318 HE2 0.11 -0.03 -0.17 -0.04 7.38 7.25 1lwsA1 PHE 318 HZ 0.30 -0.01 -0.04 -0.04 7.32 7.52 1lwsA1 LEU 319 H 0.07 0.37 -0.96 -0.55 8.37 7.31 1lwsA1 LEU 319 HA -0.04 0.00 0.45 -0.75 4.35 4.01 1lwsA1 LEU 319 HB2 0.04 0.11 0.02 -0.04 1.64 1.76 1lwsA1 LEU 319 HB3 -0.02 -0.01 -0.04 -0.04 1.64 1.52 1lwsA1 LEU 319 HG 0.03 -0.01 -0.12 -0.04 1.64 1.50 1lwsA1 LEU 319 HD13 -0.02 -0.01 -0.12 -0.04 0.93 0.75 1lwsA1 LEU 319 HD23 -0.04 -0.03 -0.14 -0.04 0.89 0.64 1lwsA1 ALA 320 H -0.02 0.66 0.17 -0.55 8.40 8.67 1lwsA1 ALA 320 HA -0.06 -0.04 0.23 -0.75 4.34 3.72 1lwsA1 ALA 320 HB3 0.08 -0.00 -0.03 -0.04 1.41 1.42 1lwsA1 GLY 321 H -0.31 0.50 -0.18 -0.55 8.43 7.90 1lwsA1 GLY 321 HA2 -1.13 -0.09 0.34 -0.51 4.01 2.63 1lwsA1 GLY 321 HA3 -0.76 0.12 0.38 -0.51 4.01 3.23 1lwsA1 LEU 322 H -0.47 0.47 -0.15 -0.55 8.37 7.67 1lwsA1 LEU 322 HA -0.27 -0.07 0.19 -0.75 4.35 3.45 1lwsA1 LEU 322 HB2 -0.40 0.15 0.17 -0.04 1.64 1.53 1lwsA1 LEU 322 HB3 -0.16 0.10 0.01 -0.04 1.64 1.54 1lwsA1 LEU 322 HG -0.15 -0.05 0.06 -0.04 1.64 1.46 1lwsA1 LEU 322 HD13 0.03 -0.01 -0.02 -0.04 0.93 0.90 1lwsA1 LEU 322 HD23 -0.08 -0.03 0.05 -0.04 0.89 0.78 1lwsA1 ILE 323 H -0.18 0.63 -0.56 -0.55 8.25 7.59 1lwsA1 ILE 323 HA -0.09 0.05 0.40 -0.75 4.18 3.79 1lwsA1 ILE 323 HB -0.09 0.01 0.05 -0.04 1.89 1.82 1lwsA1 ILE 323 HG12 -0.08 -0.05 -0.20 -0.04 1.49 1.12 1lwsA1 ILE 323 HG13 -0.09 0.36 -0.22 -0.04 1.21 1.22 1lwsA1 ILE 323 HG23 -0.07 -0.04 -0.20 -0.04 0.93 0.58 1lwsA1 ILE 323 HD13 -0.08 -0.04 -0.23 -0.04 0.88 0.48 1lwsA1 ASP 324 H -0.17 0.77 0.18 -0.55 8.40 8.64 1lwsA1 ASP 324 HA -0.04 -0.10 0.46 -0.75 4.63 4.20 1lwsA1 ASP 324 HB2 -0.20 0.18 0.18 -0.04 2.71 2.82 1lwsA1 ASP 324 HB3 -0.04 -0.11 0.05 -0.04 2.70 2.56 1lwsA1 SER 325 H -0.20 0.65 -0.23 -0.55 8.46 8.12 1lwsA1 SER 325 HA -0.13 -0.02 0.43 -0.75 4.49 4.00 1lwsA1 SER 325 HB2 -0.19 0.07 0.16 -0.04 3.95 3.94 1lwsA1 SER 325 HB3 -0.18 -0.14 0.08 -0.04 3.93 3.65 1lwsA1 ASP 326 H -0.11 0.60 -0.06 -0.55 8.40 8.28 1lwsA1 ASP 326 HA -0.05 0.09 1.00 -0.75 4.63 4.92 1lwsA1 ASP 326 HB2 -0.08 0.04 0.18 -0.04 2.71 2.80 1lwsA1 ASP 326 HB3 -0.05 -0.10 0.08 -0.04 2.70 2.59 1lwsA1 GLY 327 H -0.00 0.15 -0.08 -0.55 8.43 7.96 1lwsA1 GLY 327 HA2 0.05 0.06 0.65 -0.51 4.01 4.26 1lwsA1 GLY 327 HA3 -0.01 0.08 0.45 -0.51 4.01 4.01 1lwsA1 TYR 328 H 0.36 0.21 0.27 -0.55 8.29 8.58 1lwsA1 TYR 328 HA -0.04 0.21 0.99 -0.75 4.56 4.97 1lwsA1 TYR 328 HB2 -0.03 0.01 0.12 -0.04 3.06 3.12 1lwsA1 TYR 328 HB3 -0.03 -0.05 0.08 -0.04 2.98 2.94 1lwsA1 TYR 328 HD2 -0.02 0.07 0.05 -0.04 7.15 7.21 1lwsA1 TYR 328 HE2 -0.01 -0.02 -0.05 -0.04 6.85 6.73 1lwsA1 VAL 329 H -0.01 0.18 0.23 -0.55 8.24 8.09 1lwsA1 VAL 329 HA -0.28 0.26 1.08 -0.75 4.13 4.43 1lwsA1 VAL 329 HB -0.06 0.12 0.17 -0.04 2.12 2.31 1lwsA1 VAL 329 HG13 -0.11 0.06 0.01 -0.04 0.97 0.88 1lwsA1 VAL 329 HG23 -0.08 0.02 -0.09 -0.04 0.95 0.76 1lwsA1 THR 330 H -0.21 0.53 0.34 -0.55 8.28 8.38 1lwsA1 THR 330 HA -0.08 0.14 0.71 -0.75 4.39 4.41 1lwsA1 THR 330 HB -0.11 0.08 0.01 -0.04 4.32 4.26 1lwsA1 THR 330 HG23 -0.31 0.02 -0.15 -0.04 1.22 0.74 1lwsA1 ASP 331 H -0.06 0.09 0.15 -0.55 8.40 8.03 1lwsA1 ASP 331 HA -0.05 0.21 0.55 -0.75 4.63 4.59 1lwsA1 ASP 331 HB2 -0.03 0.02 -0.02 -0.04 2.71 2.64 1lwsA1 ASP 331 HB3 -0.02 -0.01 0.02 -0.04 2.70 2.65 1lwsA1 GLU 332 H -0.08 -0.01 0.03 -0.55 8.60 7.99 1lwsA1 GLU 332 HA -0.11 0.04 0.34 -0.75 4.29 3.81 1lwsA1 GLU 332 HB2 -0.15 -0.01 0.12 -0.04 2.09 2.01 1lwsA1 GLU 332 HB3 -0.24 -0.02 0.07 -0.04 1.99 1.76 1lwsA1 GLU 332 HG2 -0.68 0.01 -0.04 -0.04 2.34 1.59 1lwsA1 GLU 332 HG3 -1.01 0.07 -0.25 -0.04 2.34 1.11 1lwsA1 HIS 333 H -0.08 0.11 -0.26 -0.55 8.41 7.63 1lwsA1 HIS 333 HA 0.01 0.21 0.93 -0.75 4.63 5.04 1lwsA1 HIS 333 HB2 0.04 0.03 0.09 -0.04 3.26 3.37 1lwsA1 HIS 333 HB3 0.03 0.01 0.18 -0.04 3.20 3.38 1lwsA1 HIS 333 HD2 0.03 0.02 -0.03 -0.04 6.97 6.94 1lwsA1 HIS 333 HE1 0.02 -0.01 -0.06 -0.04 7.75 7.65 1lwsA1 GLY 334 H 0.04 0.72 -0.35 -0.55 8.43 8.29 1lwsA1 GLY 334 HA2 0.02 -0.07 0.41 -0.51 4.01 3.86 1lwsA1 GLY 334 HA3 0.04 0.15 0.78 -0.51 4.01 4.46 1lwsA1 ILE 335 H -0.02 0.02 0.18 -0.55 8.25 7.88 1lwsA1 ILE 335 HA -0.07 0.20 0.48 -0.75 4.18 4.05 1lwsA1 ILE 335 HB -0.06 -0.01 0.14 -0.04 1.89 1.92 1lwsA1 ILE 335 HG12 -0.10 -0.00 -0.09 -0.04 1.49 1.26 1lwsA1 ILE 335 HG13 -0.11 0.01 -0.27 -0.04 1.21 0.80 1lwsA1 ILE 335 HG23 -0.06 -0.02 0.06 -0.04 0.93 0.86 1lwsA1 ILE 335 HD13 -0.10 -0.05 0.09 -0.04 0.88 0.79 1lwsA1 LYS 336 H -0.13 0.36 0.37 -0.55 8.42 8.46 1lwsA1 LYS 336 HA -0.20 0.07 0.53 -0.75 4.32 3.96 1lwsA1 LYS 336 HB2 -0.52 0.01 0.14 -0.04 1.87 1.46 1lwsA1 LYS 336 HB3 -0.13 0.17 -0.16 -0.04 1.79 1.63 1lwsA1 LYS 336 HG2 -0.15 0.05 -0.07 -0.04 1.46 1.25 1lwsA1 LYS 336 HG3 -0.29 -0.03 -0.39 -0.04 1.46 0.71 1lwsA1 LYS 336 HD2 -0.02 -0.01 -0.11 -0.04 1.69 1.51 1lwsA1 LYS 336 HD3 0.11 0.08 -0.12 -0.04 1.68 1.70 1lwsA1 LYS 336 HE2 -0.09 -0.04 -0.13 -0.04 2.99 2.69 1lwsA1 LYS 336 HE3 0.11 -0.02 -0.10 -0.04 2.99 2.94 1lwsA1 ALA 337 H -0.35 0.31 0.19 -0.55 8.40 8.00 1lwsA1 ALA 337 HA -0.26 0.22 0.92 -0.75 4.34 4.47 1lwsA1 ALA 337 HB3 -0.15 0.02 -0.18 -0.04 1.41 1.07 1lwsA1 THR 338 H -0.23 0.54 0.26 -0.55 8.28 8.30 1lwsA1 THR 338 HA -0.07 0.33 1.11 -0.75 4.39 5.00 1lwsA1 THR 338 HB 0.17 -0.10 0.11 -0.04 4.32 4.46 1lwsA1 THR 338 HG23 0.13 0.01 -0.15 -0.04 1.22 1.17 1lwsA1 ILE 339 H 0.00 0.73 0.39 -0.55 8.25 8.82 1lwsA1 ILE 339 HA 0.01 0.16 1.02 -0.75 4.18 4.62 1lwsA1 ILE 339 HB -0.01 -0.01 0.13 -0.04 1.89 1.96 1lwsA1 ILE 339 HG12 -0.04 -0.06 -0.06 -0.04 1.49 1.29 1lwsA1 ILE 339 HG13 -0.04 0.34 0.20 -0.04 1.21 1.67 1lwsA1 ILE 339 HG23 -0.00 -0.05 -0.08 -0.04 0.93 0.76 1lwsA1 ILE 339 HD13 -0.04 -0.00 -0.26 -0.04 0.88 0.53 1lwsA1 LYS 340 H -0.00 0.23 0.21 -0.55 8.42 8.31 1lwsA1 LYS 340 HA 0.03 0.27 1.10 -0.75 4.32 4.96 1lwsA1 LYS 340 HB2 -0.02 0.00 0.04 -0.04 1.87 1.85 1lwsA1 LYS 340 HB3 -0.02 -0.08 0.14 -0.04 1.79 1.78 1lwsA1 LYS 340 HG2 0.03 -0.05 -0.44 -0.04 1.46 0.96 1lwsA1 LYS 340 HG3 -0.01 -0.02 -0.08 -0.04 1.46 1.31 1lwsA1 LYS 340 HD2 0.03 0.06 -0.10 -0.04 1.69 1.64 1lwsA1 LYS 340 HD3 0.03 -0.02 -0.14 -0.04 1.68 1.51 1lwsA1 LYS 340 HE2 -0.04 -0.02 -0.06 -0.04 2.99 2.83 1lwsA1 LYS 340 HE3 -0.03 -0.01 -0.06 -0.04 2.99 2.84 1lwsA1 THR 341 H -0.01 0.15 0.24 -0.55 8.28 8.11 1lwsA1 THR 341 HA -0.06 -0.01 0.39 -0.75 4.39 3.95 1lwsA1 THR 341 HB 0.00 0.39 0.62 -0.04 4.32 5.29 1lwsA1 THR 341 HG23 0.08 -0.03 -0.40 -0.04 1.22 0.83 1lwsA1 ILE 342 H -0.19 0.09 0.24 -0.55 8.25 7.84 1lwsA1 ILE 342 HA -0.12 0.26 1.04 -0.75 4.18 4.61 1lwsA1 ILE 342 HB -0.17 0.02 -0.05 -0.04 1.89 1.64 1lwsA1 ILE 342 HG12 -0.13 -0.06 0.05 -0.04 1.49 1.31 1lwsA1 ILE 342 HG13 -0.17 0.22 0.01 -0.04 1.21 1.24 1lwsA1 ILE 342 HG23 -0.39 -0.01 0.05 -0.04 0.93 0.55 1lwsA1 ILE 342 HD13 -0.11 -0.02 -0.02 -0.04 0.88 0.69 1lwsA1 HIS 343 H -0.08 0.06 0.15 -0.55 8.41 7.99 1lwsA1 HIS 343 HA 0.06 0.15 0.76 -0.75 4.63 4.84 1lwsA1 HIS 343 HB2 0.04 -0.03 0.18 -0.04 3.26 3.41 1lwsA1 HIS 343 HB3 0.04 0.01 0.12 -0.04 3.20 3.33 1lwsA1 HIS 343 HD2 -0.01 0.10 0.13 -0.04 6.97 7.14 1lwsA1 HIS 343 HE1 0.01 0.03 0.05 -0.04 7.75 7.79 1lwsA1 THR 344 H 0.18 0.21 0.20 -0.55 8.28 8.33 1lwsA1 THR 344 HA 0.13 0.11 0.34 -0.75 4.39 4.21 1lwsA1 THR 344 HB 0.12 -0.00 0.18 -0.04 4.32 4.57 1lwsA1 THR 344 HG23 0.01 0.00 -0.19 -0.04 1.22 1.00 1lwsA1 SER 345 H 0.08 0.08 -0.11 -0.55 8.46 7.96 1lwsA1 SER 345 HA 0.00 0.05 0.31 -0.75 4.49 4.11 1lwsA1 SER 345 HB2 0.01 0.06 0.06 -0.04 3.95 4.03 1lwsA1 SER 345 HB3 0.02 -0.02 0.13 -0.04 3.93 4.02 1lwsA1 VAL 346 H 0.10 0.09 -0.25 -0.55 8.24 7.62 1lwsA1 VAL 346 HA 0.05 -0.10 0.36 -0.75 4.13 3.68 1lwsA1 VAL 346 HB 0.11 0.05 0.07 -0.04 2.12 2.31 1lwsA1 VAL 346 HG13 0.06 0.03 -0.13 -0.04 0.97 0.89 1lwsA1 VAL 346 HG23 0.11 0.00 -0.03 -0.04 0.95 0.99 1lwsA1 ARG 347 H 0.06 0.34 -0.30 -0.55 8.46 8.01 1lwsA1 ARG 347 HA -0.01 0.03 0.21 -0.75 4.34 3.82 1lwsA1 ARG 347 HB2 -0.01 0.01 0.01 -0.04 1.90 1.87 1lwsA1 ARG 347 HB3 -0.12 0.05 0.23 -0.04 1.80 1.92 1lwsA1 ARG 347 HG2 -0.15 0.01 -0.14 -0.04 1.67 1.35 1lwsA1 ARG 347 HG3 -0.54 -0.03 -0.10 -0.04 1.67 0.95 1lwsA1 ARG 347 HD2 -0.18 -0.00 -0.08 -0.04 3.22 2.91 1lwsA1 ARG 347 HD3 -0.20 -0.00 -0.17 -0.04 3.22 2.81 1lwsA1 ASP 348 H -0.08 0.38 0.03 -0.55 8.40 8.18 1lwsA1 ASP 348 HA -0.09 -0.04 0.32 -0.75 4.63 4.07 1lwsA1 ASP 348 HB2 -0.05 0.06 0.13 -0.04 2.71 2.81 1lwsA1 ASP 348 HB3 -0.07 -0.04 0.02 -0.04 2.70 2.57 1lwsA1 GLY 349 H -0.04 0.52 -0.08 -0.55 8.43 8.28 1lwsA1 GLY 349 HA2 -0.09 -0.05 0.30 -0.51 4.01 3.65 1lwsA1 GLY 349 HA3 -0.06 0.08 0.36 -0.51 4.01 3.88 1lwsA1 LEU 350 H -0.02 0.78 -0.13 -0.55 8.37 8.46 1lwsA1 LEU 350 HA 0.01 -0.01 0.45 -0.75 4.35 4.05 1lwsA1 LEU 350 HB2 0.03 -0.05 0.07 -0.04 1.64 1.64 1lwsA1 LEU 350 HB3 -0.01 0.19 0.16 -0.04 1.64 1.94 1lwsA1 LEU 350 HG 0.01 -0.03 -0.06 -0.04 1.64 1.52 1lwsA1 LEU 350 HD13 0.00 -0.01 -0.07 -0.04 0.93 0.81 1lwsA1 LEU 350 HD23 -0.02 -0.01 -0.61 -0.04 0.89 0.21 1lwsA1 VAL 351 H -0.05 0.54 0.00 -0.55 8.24 8.19 1lwsA1 VAL 351 HA -0.04 -0.01 0.27 -0.75 4.13 3.59 1lwsA1 VAL 351 HB -0.08 0.23 0.22 -0.04 2.12 2.45 1lwsA1 VAL 351 HG13 -0.10 -0.02 -0.26 -0.04 0.97 0.55 1lwsA1 VAL 351 HG23 -0.07 -0.02 -0.11 -0.04 0.95 0.71 1lwsA1 SER 352 H -0.08 0.43 -0.10 -0.55 8.46 8.17 1lwsA1 SER 352 HA -0.09 0.05 0.38 -0.75 4.49 4.08 1lwsA1 SER 352 HB2 -0.09 0.02 -0.02 -0.04 3.95 3.82 1lwsA1 SER 352 HB3 -0.09 -0.07 0.03 -0.04 3.93 3.75 1lwsA1 LEU 353 H -0.08 0.49 -0.15 -0.55 8.37 8.07 1lwsA1 LEU 353 HA -0.09 -0.01 0.28 -0.75 4.35 3.79 1lwsA1 LEU 353 HB2 -0.12 0.10 0.11 -0.04 1.64 1.69 1lwsA1 LEU 353 HB3 -0.03 0.07 0.11 -0.04 1.64 1.75 1lwsA1 LEU 353 HG -0.03 -0.02 -0.21 -0.04 1.64 1.33 1lwsA1 LEU 353 HD13 -0.18 -0.02 -0.20 -0.04 0.93 0.48 1lwsA1 LEU 353 HD23 0.00 -0.01 -0.13 -0.04 0.89 0.71 1lwsA1 ALA 354 H -0.03 0.77 -0.15 -0.55 8.40 8.44 1lwsA1 ALA 354 HA -0.01 -0.01 0.39 -0.75 4.34 3.95 1lwsA1 ALA 354 HB3 -0.02 0.01 -0.05 -0.04 1.41 1.32 1lwsA1 ARG 355 H -0.03 0.47 -0.28 -0.55 8.46 8.06 1lwsA1 ARG 355 HA 0.04 0.18 0.58 -0.75 4.34 4.39 1lwsA1 ARG 355 HB2 -0.08 0.28 0.20 -0.04 1.90 2.26 1lwsA1 ARG 355 HB3 -0.07 -0.02 0.03 -0.04 1.80 1.69 1lwsA1 ARG 355 HG2 -0.21 -0.01 0.06 -0.04 1.67 1.47 1lwsA1 ARG 355 HG3 -0.13 0.02 0.08 -0.04 1.67 1.60 1lwsA1 ARG 355 HD2 -0.18 -0.03 -0.09 -0.04 3.22 2.89 1lwsA1 ARG 355 HD3 -0.27 0.02 -0.02 -0.04 3.22 2.91 1lwsA1 SER 356 H -0.02 0.54 -0.14 -0.55 8.46 8.30 1lwsA1 SER 356 HA 0.02 -0.01 0.68 -0.75 4.49 4.42 1lwsA1 SER 356 HB2 -0.00 0.03 0.28 -0.04 3.95 4.22 1lwsA1 SER 356 HB3 -0.04 -0.09 0.11 -0.04 3.93 3.87 1lwsA1 LEU 357 H 0.02 0.28 -0.46 -0.55 8.37 7.66 1lwsA1 LEU 357 HA 0.03 0.09 0.58 -0.75 4.35 4.30 1lwsA1 LEU 357 HB2 0.01 0.14 0.11 -0.04 1.64 1.85 1lwsA1 LEU 357 HB3 0.01 -0.06 0.04 -0.04 1.64 1.59 1lwsA1 LEU 357 HG 0.01 0.09 -0.06 -0.04 1.64 1.64 1lwsA1 LEU 357 HD13 0.01 -0.04 -0.17 -0.04 0.93 0.69 1lwsA1 LEU 357 HD23 0.04 -0.02 0.01 -0.04 0.89 0.87 1lwsA1 GLY 358 H 0.06 0.25 -0.54 -0.55 8.43 7.66 1lwsA1 GLY 358 HA2 0.06 0.05 0.25 -0.51 4.01 3.87 1lwsA1 GLY 358 HA3 0.03 0.02 0.42 -0.51 4.01 3.98 1lwsA1 LEU 359 H 0.05 0.39 0.02 -0.55 8.37 8.29 1lwsA1 LEU 359 HA 0.02 0.07 0.81 -0.75 4.35 4.49 1lwsA1 LEU 359 HB2 0.01 0.07 -0.07 -0.04 1.64 1.62 1lwsA1 LEU 359 HB3 -0.01 0.16 0.02 -0.04 1.64 1.77 1lwsA1 LEU 359 HG -0.01 0.02 -0.30 -0.04 1.64 1.31 1lwsA1 LEU 359 HD13 -0.03 -0.02 -0.05 -0.04 0.93 0.79 1lwsA1 LEU 359 HD23 -0.06 -0.02 -0.26 -0.04 0.89 0.51 1lwsA1 VAL 360 H 0.06 0.47 0.26 -0.55 8.24 8.48 1lwsA1 VAL 360 HA 0.18 0.08 0.66 -0.75 4.13 4.30 1lwsA1 VAL 360 HB 0.09 -0.00 0.06 -0.04 2.12 2.23 1lwsA1 VAL 360 HG13 0.14 -0.03 -0.28 -0.04 0.97 0.76 1lwsA1 VAL 360 HG23 0.13 -0.01 -0.02 -0.04 0.95 1.01 1lwsA1 VAL 361 H 0.04 0.16 0.16 -0.55 8.24 8.05 1lwsA1 VAL 361 HA 0.14 0.32 0.98 -0.75 4.13 4.83 1lwsA1 VAL 361 HB -0.01 -0.03 -0.09 -0.04 2.12 1.94 1lwsA1 VAL 361 HG13 0.02 -0.02 -0.26 -0.04 0.97 0.67 1lwsA1 VAL 361 HG23 0.01 0.03 -0.40 -0.04 0.95 0.55 1lwsA1 SER 362 H 0.18 0.50 0.26 -0.55 8.46 8.85 1lwsA1 SER 362 HA 0.04 0.17 0.88 -0.75 4.49 4.83 1lwsA1 SER 362 HB2 0.13 -0.03 -0.02 -0.04 3.95 3.99 1lwsA1 SER 362 HB3 0.04 0.04 -0.08 -0.04 3.93 3.90 1lwsA1 VAL 363 H 0.10 0.21 0.16 -0.55 8.24 8.16 1lwsA1 VAL 363 HA 0.05 0.25 1.10 -0.75 4.13 4.78 1lwsA1 VAL 363 HB 0.00 -0.01 0.08 -0.04 2.12 2.15 1lwsA1 VAL 363 HG13 -0.07 -0.03 -0.35 -0.04 0.97 0.49 1lwsA1 VAL 363 HG23 -0.04 0.01 -0.20 -0.04 0.95 0.67 1lwsA1 ASN 364 H 0.06 0.69 0.28 -0.55 8.53 9.01 1lwsA1 ASN 364 HA -0.05 0.13 0.97 -0.75 4.76 5.05 1lwsA1 ASN 364 HB2 -0.03 -0.01 0.02 -0.04 2.88 2.82 1lwsA1 ASN 364 HB3 0.04 0.15 0.18 -0.04 2.79 3.12 1lwsA1 ASN 364 HD21 0.01 -0.02 -0.20 -0.04 7.03 6.79 1lwsA1 ASN 364 HD22 0.04 0.02 -0.07 -0.04 7.74 7.68 1lwsA1 ALA 365 H 0.03 0.18 0.15 -0.55 8.40 8.22 1lwsA1 ALA 365 HA 0.21 0.32 1.12 -0.75 4.34 5.23 1lwsA1 ALA 365 HB3 0.25 -0.01 -0.08 -0.04 1.41 1.53 1lwsA1 GLU 366 H -0.06 1.02 0.36 -0.55 8.60 9.38 1lwsA1 GLU 366 HA -0.02 0.13 0.86 -0.75 4.29 4.51 1lwsA1 GLU 366 HB2 -0.05 0.12 0.24 -0.04 2.09 2.35 1lwsA1 GLU 366 HB3 -0.06 0.04 0.08 -0.04 1.99 2.01 1lwsA1 GLU 366 HG2 -0.02 -0.02 0.04 -0.04 2.34 2.30 1lwsA1 GLU 366 HG3 -0.01 0.01 0.01 -0.04 2.34 2.30 1lwsA1 PRO 367 HA -0.03 0.05 0.38 -0.51 4.44 4.32 1lwsA1 PRO 367 HB2 -0.00 -0.02 -0.02 -0.04 2.28 2.19 1lwsA1 PRO 367 HB3 -0.00 0.03 0.04 -0.04 2.02 2.05 1lwsA1 PRO 367 HG2 0.00 0.04 0.06 -0.04 2.03 2.09 1lwsA1 PRO 367 HG3 0.00 0.06 0.03 -0.04 2.03 2.08 1lwsA1 PRO 367 HD2 -0.01 0.09 0.20 -0.04 3.68 3.92 1lwsA1 PRO 367 HD3 -0.01 0.27 0.31 -0.04 3.65 4.18 1lwsA1 ALA 368 H -0.02 0.13 0.04 -0.55 8.40 8.00 1lwsA1 ALA 368 HA -0.01 0.21 0.20 -0.75 4.34 3.99 1lwsA1 ALA 368 HB3 -0.02 -0.01 0.19 -0.04 1.41 1.53 1lwsA1 LYS 369 H 0.02 0.37 -0.53 -0.55 8.42 7.73 1lwsA1 LYS 369 HA -0.00 -0.00 0.33 -0.75 4.32 3.89 1lwsA1 LYS 369 HB2 0.02 -0.01 -0.03 -0.04 1.87 1.81 1lwsA1 LYS 369 HB3 0.08 0.01 -0.06 -0.04 1.79 1.78 1lwsA1 LYS 369 HG2 -0.00 -0.02 -0.27 -0.04 1.46 1.13 1lwsA1 LYS 369 HG3 -0.01 -0.02 0.00 -0.04 1.46 1.39 1lwsA1 LYS 369 HD2 0.01 -0.01 -0.04 -0.04 1.69 1.60 1lwsA1 LYS 369 HD3 0.02 -0.00 -0.07 -0.04 1.68 1.59 1lwsA1 LYS 369 HE2 -0.01 0.01 -0.05 -0.04 2.99 2.90 1lwsA1 LYS 369 HE3 -0.00 0.01 -0.01 -0.04 2.99 2.94 1lwsA1 VAL 370 H -0.03 0.18 0.19 -0.55 8.24 8.03 1lwsA1 VAL 370 HA -0.13 0.14 0.90 -0.75 4.13 4.29 1lwsA1 VAL 370 HB -0.03 -0.05 0.20 -0.04 2.12 2.19 1lwsA1 VAL 370 HG13 -0.05 0.00 -0.03 -0.04 0.97 0.86 1lwsA1 VAL 370 HG23 -0.04 0.04 0.06 -0.04 0.95 0.97 1lwsA1 ASP 371 H -0.20 0.31 0.06 -0.55 8.40 8.02 1lwsA1 ASP 371 HA -0.06 0.29 0.99 -0.75 4.63 5.09 1lwsA1 ASP 371 HB2 -0.06 0.08 0.05 -0.04 2.71 2.74 1lwsA1 ASP 371 HB3 -0.09 -0.01 -0.14 -0.04 2.70 2.41 1lwsA1 ASN 373 HA -0.02 -0.03 0.23 -0.75 4.76 4.19 1lwsA1 ASN 373 HB2 -0.03 -0.04 -0.12 -0.04 2.88 2.65 1lwsA1 ASN 373 HB3 -0.01 0.03 0.08 -0.04 2.79 2.84 1lwsA1 ASN 373 HD21 -0.00 0.00 0.01 -0.04 7.03 7.00 1lwsA1 ASN 373 HD22 -0.01 0.00 -0.02 -0.04 7.74 7.67 1lwsA1 GLY 374 H -0.04 0.22 1.57 -0.55 8.43 9.63 1lwsA1 GLY 374 HA2 -0.04 0.04 0.51 -0.51 4.01 4.01 1lwsA1 GLY 374 HA3 -0.03 -0.06 0.44 -0.51 4.01 3.85 1lwsA1 THR 375 H -0.10 0.40 0.15 -0.55 8.28 8.17 1lwsA1 THR 375 HA -0.07 0.12 0.55 -0.75 4.39 4.24 1lwsA1 THR 375 HB -0.32 -0.13 -0.22 -0.04 4.32 3.61 1lwsA1 THR 375 HG23 -0.08 0.00 -0.15 -0.04 1.22 0.95 1lwsA1 LYS 376 H -0.05 0.24 0.11 -0.55 8.42 8.16 1lwsA1 LYS 376 HA -0.09 0.15 0.98 -0.75 4.32 4.61 1lwsA1 LYS 376 HB2 -0.01 -0.03 0.13 -0.04 1.87 1.93 1lwsA1 LYS 376 HB3 -0.01 0.06 -0.01 -0.04 1.79 1.79 1lwsA1 LYS 376 HG2 -0.04 0.07 -0.14 -0.04 1.46 1.31 1lwsA1 LYS 376 HG3 -0.03 -0.04 -0.12 -0.04 1.46 1.23 1lwsA1 LYS 376 HD2 -0.02 -0.02 -0.03 -0.04 1.69 1.58 1lwsA1 LYS 376 HD3 -0.01 -0.01 -0.02 -0.04 1.68 1.59 1lwsA1 LYS 376 HE2 -0.01 0.06 -0.02 -0.04 2.99 2.98 1lwsA1 LYS 376 HE3 -0.02 0.01 0.01 -0.04 2.99 2.95 1lwsA1 HIS 377 H -0.03 0.53 0.20 -0.55 8.41 8.57 1lwsA1 HIS 377 HA -0.04 0.07 0.89 -0.75 4.63 4.80 1lwsA1 HIS 377 HB2 -0.03 0.37 0.11 -0.04 3.26 3.66 1lwsA1 HIS 377 HB3 -0.05 0.06 0.03 -0.04 3.20 3.20 1lwsA1 HIS 377 HD2 -0.03 0.11 -0.25 -0.04 6.97 6.76 1lwsA1 HIS 377 HE1 -0.02 -0.02 -0.11 -0.04 7.75 7.55 1lwsA1 LYS 378 H 0.00 0.10 0.12 -0.55 8.42 8.09 1lwsA1 LYS 378 HA -0.02 0.15 0.80 -0.75 4.32 4.49 1lwsA1 LYS 378 HB2 -0.07 0.03 0.00 -0.04 1.87 1.79 1lwsA1 LYS 378 HB3 -0.05 -0.04 0.14 -0.04 1.79 1.80 1lwsA1 LYS 378 HG2 -0.00 0.03 -0.14 -0.04 1.46 1.31 1lwsA1 LYS 378 HG3 -0.00 -0.00 -0.07 -0.04 1.46 1.34 1lwsA1 LYS 378 HD2 -0.03 0.01 0.01 -0.04 1.69 1.63 1lwsA1 LYS 378 HD3 -0.00 -0.01 0.00 -0.04 1.68 1.63 1lwsA1 LYS 378 HE2 0.01 -0.01 -0.00 -0.04 2.99 2.95 1lwsA1 LYS 378 HE3 0.01 0.02 -0.03 -0.04 2.99 2.94 1lwsA1 ILE 379 H -0.10 0.07 0.12 -0.55 8.25 7.78 1lwsA1 ILE 379 HA -0.16 0.31 0.36 -0.75 4.18 3.93 1lwsA1 ILE 379 HB -0.13 -0.09 0.11 -0.04 1.89 1.73 1lwsA1 ILE 379 HG12 -0.99 -0.02 -0.31 -0.04 1.49 0.13 1lwsA1 ILE 379 HG13 -0.26 0.24 -0.11 -0.04 1.21 1.04 1lwsA1 ILE 379 HG23 -0.22 -0.01 0.15 -0.04 0.93 0.81 1lwsA1 ILE 379 HD13 -0.02 -0.03 -0.06 -0.04 0.88 0.73 1lwsA1 SER 380 H -0.17 0.37 0.30 -0.55 8.46 8.41 1lwsA1 SER 380 HA -0.21 0.10 0.74 -0.75 4.49 4.37 1lwsA1 SER 380 HB2 -0.13 -0.00 0.03 -0.04 3.95 3.81 1lwsA1 SER 380 HB3 -0.10 -0.01 0.19 -0.04 3.93 3.97 1lwsA1 TYR 381 H -0.05 0.70 0.42 -0.55 8.29 8.81 1lwsA1 TYR 381 HA -0.01 0.20 1.04 -0.75 4.56 5.04 1lwsA1 TYR 381 HB2 -0.02 0.14 0.11 -0.04 3.06 3.25 1lwsA1 TYR 381 HB3 -0.01 -0.04 -0.08 -0.04 2.98 2.81 1lwsA1 TYR 381 HD2 -0.01 0.03 -0.19 -0.04 7.15 6.94 1lwsA1 TYR 381 HE2 -0.00 -0.06 -0.11 -0.04 6.85 6.64 1lwsA1 ALA 382 H 0.13 0.89 0.36 -0.55 8.40 9.24 1lwsA1 ALA 382 HA 0.07 0.28 1.19 -0.75 4.34 5.13 1lwsA1 ALA 382 HB3 0.06 -0.04 0.03 -0.04 1.41 1.42 1lwsA1 ILE 383 H 0.05 0.38 0.15 -0.55 8.25 8.28 1lwsA1 ILE 383 HA 0.06 0.07 0.85 -0.75 4.18 4.41 1lwsA1 ILE 383 HB 0.01 -0.06 -0.02 -0.04 1.89 1.78 1lwsA1 ILE 383 HG12 0.03 0.13 -0.20 -0.04 1.49 1.41 1lwsA1 ILE 383 HG13 -0.00 -0.00 -0.16 -0.04 1.21 1.01 1lwsA1 ILE 383 HG23 0.02 -0.01 -0.02 -0.04 0.93 0.88 1lwsA1 ILE 383 HD13 -0.02 -0.03 -0.14 -0.04 0.88 0.66 1lwsA1 TYR 384 H 0.17 0.76 0.38 -0.55 8.29 9.05 1lwsA1 TYR 384 HA -0.01 0.21 0.80 -0.75 4.56 4.81 1lwsA1 TYR 384 HB2 0.02 -0.04 -0.01 -0.04 3.06 2.99 1lwsA1 TYR 384 HB3 0.02 0.01 0.20 -0.04 2.98 3.17 1lwsA1 TYR 384 HD2 0.01 -0.02 -0.14 -0.04 7.15 6.96 1lwsA1 TYR 384 HE2 0.00 -0.01 -0.11 -0.04 6.85 6.69 1lwsA1 SER 386 HA -0.11 -0.06 0.34 -0.75 4.49 3.91 1lwsA1 SER 386 HB2 0.06 -0.11 0.17 -0.04 3.95 4.03 1lwsA1 SER 386 HB3 0.09 -0.03 0.10 -0.04 3.93 4.05 1lwsA1 GLY 387 H -0.01 -0.06 0.24 -0.55 8.43 8.05 1lwsA1 GLY 387 HA2 0.01 0.04 0.33 -0.51 4.01 3.88 1lwsA1 GLY 387 HA3 -0.02 0.30 0.92 -0.51 4.01 4.70 1lwsA1 GLY 388 H -0.03 0.09 0.20 -0.55 8.43 8.14 1lwsA1 GLY 388 HA2 -0.04 0.03 0.40 -0.51 4.01 3.89 1lwsA1 GLY 388 HA3 -0.02 0.01 0.45 -0.51 4.01 3.94 1lwsA1 ASP 389 H -0.03 0.12 0.26 -0.55 8.40 8.20 1lwsA1 ASP 389 HA -0.13 -0.00 0.36 -0.75 4.63 4.10 1lwsA1 ASP 389 HB2 0.05 0.09 0.14 -0.04 2.71 2.95 1lwsA1 ASP 389 HB3 0.08 0.03 0.05 -0.04 2.70 2.82 1lwsA1 VAL 390 H -0.11 0.42 -0.10 -0.55 8.24 7.91 1lwsA1 VAL 390 HA -0.48 0.06 0.37 -0.75 4.13 3.32 1lwsA1 VAL 390 HB -0.06 -0.03 0.04 -0.04 2.12 2.03 1lwsA1 VAL 390 HG13 -0.03 0.01 -0.21 -0.04 0.97 0.70 1lwsA1 VAL 390 HG23 0.04 0.03 0.17 -0.04 0.95 1.15 1lwsA1 LEU 391 H -0.14 0.26 -0.48 -0.55 8.37 7.46 1lwsA1 LEU 391 HA -0.12 0.15 0.42 -0.75 4.35 4.04 1lwsA1 LEU 391 HB2 -0.10 0.08 -0.21 -0.04 1.64 1.37 1lwsA1 LEU 391 HB3 -0.11 0.03 -0.07 -0.04 1.64 1.45 1lwsA1 LEU 391 HG -0.12 -0.06 -0.37 -0.04 1.64 1.05 1lwsA1 LEU 391 HD13 -0.11 0.02 -0.11 -0.04 0.93 0.70 1lwsA1 LEU 391 HD23 -0.13 -0.01 -0.28 -0.04 0.89 0.43 1lwsA1 LEU 392 H -0.17 0.62 -0.05 -0.55 8.37 8.23 1lwsA1 LEU 392 HA -0.16 -0.02 0.24 -0.75 4.35 3.66 1lwsA1 LEU 392 HB2 -0.18 0.07 0.03 -0.04 1.64 1.52 1lwsA1 LEU 392 HB3 -0.14 0.10 -0.11 -0.04 1.64 1.44 1lwsA1 LEU 392 HG -0.11 -0.06 -0.05 -0.04 1.64 1.38 1lwsA1 LEU 392 HD13 -0.07 -0.04 -0.34 -0.04 0.93 0.44 1lwsA1 LEU 392 HD23 -0.08 0.01 -0.10 -0.04 0.89 0.67 1lwsA1 ASN 393 H -0.35 0.37 -0.72 -0.55 8.53 7.28 1lwsA1 ASN 393 HA -0.16 -0.01 0.38 -0.75 4.76 4.23 1lwsA1 ASN 393 HB2 -0.83 0.06 0.08 -0.04 2.88 2.15 1lwsA1 ASN 393 HB3 -0.32 0.20 -0.01 -0.04 2.79 2.62 1lwsA1 ASN 393 HD21 0.12 -0.10 0.01 -0.04 7.03 7.02 1lwsA1 ASN 393 HD22 0.01 0.08 -0.10 -0.04 7.74 7.68 1lwsA1 VAL 394 H -0.15 1.03 -0.30 -0.55 8.24 8.26 1lwsA1 VAL 394 HA -0.04 0.09 0.71 -0.75 4.13 4.13 1lwsA1 VAL 394 HB -0.09 0.01 0.10 -0.04 2.12 2.10 1lwsA1 VAL 394 HG13 -0.04 0.00 -0.12 -0.04 0.97 0.77 1lwsA1 VAL 394 HG23 -0.07 0.03 0.03 -0.04 0.95 0.90 1lwsA1 LEU 395 H -0.14 0.41 -0.01 -0.55 8.37 8.09 1lwsA1 LEU 395 HA -0.11 -0.01 0.22 -0.75 4.35 3.69 1lwsA1 LEU 395 HB2 -0.20 0.05 -0.02 -0.04 1.64 1.43 1lwsA1 LEU 395 HB3 -0.19 0.08 -0.02 -0.04 1.64 1.47 1lwsA1 LEU 395 HG -0.13 0.02 -0.15 -0.04 1.64 1.34 1lwsA1 LEU 395 HD13 -0.12 -0.00 -0.16 -0.04 0.93 0.61 1lwsA1 LEU 395 HD23 -0.09 0.05 -0.14 -0.04 0.89 0.66 1lwsA1 SER 396 H -0.21 0.31 -0.62 -0.55 8.46 7.40 1lwsA1 SER 396 HA -0.90 0.14 0.50 -0.75 4.49 3.47 1lwsA1 SER 396 HB2 -0.15 -0.24 0.12 -0.04 3.95 3.64 1lwsA1 SER 396 HB3 -0.22 0.17 -0.02 -0.04 3.93 3.83 1lwsA1 LYS 397 H -0.07 0.62 -0.33 -0.55 8.42 8.09 1lwsA1 LYS 397 HA 0.07 0.09 0.62 -0.75 4.32 4.36 1lwsA1 LYS 397 HB2 0.05 0.17 0.08 -0.04 1.87 2.12 1lwsA1 LYS 397 HB3 0.10 -0.14 0.11 -0.04 1.79 1.82 1lwsA1 LYS 397 HG2 0.06 -0.08 -0.05 -0.04 1.46 1.36 1lwsA1 LYS 397 HG3 0.01 0.10 -0.04 -0.04 1.46 1.48 1lwsA1 LYS 397 HD2 0.04 0.11 0.02 -0.04 1.69 1.83 1lwsA1 LYS 397 HD3 0.09 -0.12 -0.03 -0.04 1.68 1.58 1lwsA1 LYS 397 HE2 0.08 -0.07 0.00 -0.04 2.99 2.96 1lwsA1 LYS 397 HE3 0.08 -0.11 -0.01 -0.04 2.99 2.91 1lwsA1 CYS 398 H -0.01 0.28 -0.63 -0.55 8.50 7.59 1lwsA1 CYS 398 HA 0.19 0.04 0.46 -0.75 4.58 4.51 1lwsA1 CYS 398 HB2 0.04 0.22 -0.09 -0.04 2.97 3.10 1lwsA1 CYS 398 HB3 0.08 -0.26 -0.02 -0.04 2.97 2.73 1lwsA1 ALA 399 H 0.14 -0.03 0.12 -0.55 8.40 8.08 1lwsA1 ALA 399 HA 0.07 0.28 0.75 -0.75 4.34 4.68 1lwsA1 ALA 399 HB3 -0.04 0.02 -0.17 -0.04 1.41 1.18 1lwsA1 GLY 400 H 0.08 0.02 0.09 -0.55 8.43 8.07 1lwsA1 GLY 400 HA2 0.03 -0.02 0.40 -0.51 4.01 3.91 1lwsA1 GLY 400 HA3 0.04 0.10 0.35 -0.51 4.01 4.00 1lwsA1 SER 401 H 0.02 0.06 0.24 -0.55 8.46 8.23 1lwsA1 SER 401 HA -0.00 0.17 0.48 -0.75 4.49 4.39 1lwsA1 SER 401 HB2 -0.00 -0.07 0.21 -0.04 3.95 4.05 1lwsA1 SER 401 HB3 0.01 -0.07 0.21 -0.04 3.93 4.04 1lwsA1 LYS 402 H 0.03 -0.02 -0.08 -0.55 8.42 7.79 1lwsA1 LYS 402 HA 0.04 0.23 0.61 -0.75 4.32 4.45 1lwsA1 LYS 402 HB2 0.03 0.00 0.04 -0.04 1.87 1.90 1lwsA1 LYS 402 HB3 0.04 0.06 0.13 -0.04 1.79 1.99 1lwsA1 LYS 402 HG2 0.02 0.06 -0.05 -0.04 1.46 1.45 1lwsA1 LYS 402 HG3 0.02 -0.14 0.01 -0.04 1.46 1.31 1lwsA1 LYS 402 HD2 0.02 0.02 0.03 -0.04 1.69 1.72 1lwsA1 LYS 402 HD3 0.03 0.03 0.02 -0.04 1.68 1.72 1lwsA1 LYS 402 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 1lwsA1 LYS 402 HE3 0.01 -0.05 0.00 -0.04 2.99 2.91 1lwsA1 LYS 403 H 0.06 -0.07 -0.46 -0.55 8.42 7.39 1lwsA1 LYS 403 HA 0.01 0.16 0.74 -0.75 4.32 4.48 1lwsA1 LYS 403 HB2 0.04 -0.10 -0.05 -0.04 1.87 1.72 1lwsA1 LYS 403 HB3 -0.01 0.11 -0.10 -0.04 1.79 1.75 1lwsA1 LYS 403 HG2 0.03 -0.31 0.01 -0.04 1.46 1.14 1lwsA1 LYS 403 HG3 0.00 0.04 0.02 -0.04 1.46 1.48 1lwsA1 LYS 403 HD2 -0.00 0.31 0.01 -0.04 1.69 1.97 1lwsA1 LYS 403 HD3 0.03 -0.11 -0.25 -0.04 1.68 1.31 1lwsA1 LYS 403 HE2 0.04 -0.03 -0.04 -0.04 2.99 2.92 1lwsA1 LYS 403 HE3 0.02 -0.23 -0.00 -0.04 2.99 2.74 1lwsA1 PHE 404 H 0.19 0.25 -0.18 -0.55 8.34 8.05 1lwsA1 PHE 404 HA -0.01 0.24 0.30 -0.75 4.62 4.40 1lwsA1 PHE 404 HB2 -0.00 -0.00 -0.24 -0.04 3.15 2.86 1lwsA1 PHE 404 HB3 -0.01 0.01 -0.10 -0.04 3.06 2.92 1lwsA1 PHE 404 HD2 -0.00 0.17 -0.41 -0.04 7.28 7.00 1lwsA1 PHE 404 HE2 0.00 0.01 -0.08 -0.04 7.38 7.26 1lwsA1 PHE 404 HZ 0.01 -0.11 -0.08 -0.04 7.32 7.09 1lwsA1 ARG 405 H -1.08 0.48 -0.14 -0.55 8.46 7.17 1lwsA1 ARG 405 HA -0.05 0.08 0.52 -0.75 4.34 4.14 1lwsA1 ARG 405 HB2 -0.24 -0.08 -0.11 -0.04 1.90 1.43 1lwsA1 ARG 405 HB3 -0.14 -0.01 -0.06 -0.04 1.80 1.55 1lwsA1 ARG 405 HG2 -0.06 0.35 -0.85 -0.04 1.67 1.07 1lwsA1 ARG 405 HG3 -0.09 -0.10 -0.17 -0.04 1.67 1.26 1lwsA1 ARG 405 HD2 -0.04 -0.15 -0.07 -0.04 3.22 2.92 1lwsA1 ARG 405 HD3 -0.00 -0.02 0.04 -0.04 3.22 3.20 1lwsA1 PRO 406 HA 0.02 -0.00 0.46 -0.51 4.44 4.40 1lwsA1 PRO 406 HB2 0.05 0.00 0.01 -0.04 2.28 2.30 1lwsA1 PRO 406 HB3 0.13 0.01 0.06 -0.04 2.02 2.17 1lwsA1 PRO 406 HG2 0.16 -0.01 0.04 -0.04 2.03 2.17 1lwsA1 PRO 406 HG3 0.45 0.04 0.02 -0.04 2.03 2.50 1lwsA1 PRO 406 HD2 0.06 0.06 0.13 -0.04 3.68 3.89 1lwsA1 PRO 406 HD3 0.33 0.16 0.05 -0.04 3.65 4.16 1lwsA1 ALA 407 H -0.02 0.03 0.15 -0.55 8.40 8.02 1lwsA1 ALA 407 HA -0.09 0.16 0.28 -0.75 4.34 3.93 1lwsA1 ALA 407 HB3 0.02 0.00 0.06 -0.04 1.41 1.46 1lwsA1 PRO 408 HA 0.03 -0.07 0.36 -0.51 4.44 4.24 1lwsA1 PRO 408 HB2 0.30 0.18 -0.05 -0.04 2.28 2.66 1lwsA1 PRO 408 HB3 0.14 -0.10 0.00 -0.04 2.02 2.02 1lwsA1 PRO 408 HG2 -0.32 0.11 0.04 -0.04 2.03 1.81 1lwsA1 PRO 408 HG3 -0.14 -0.03 0.03 -0.04 2.03 1.85 1lwsA1 PRO 408 HD2 0.05 0.10 0.10 -0.04 3.68 3.89 1lwsA1 PRO 408 HD3 -0.11 0.15 -0.14 -0.04 3.65 3.51 1lwsA1 ALA 409 H 0.04 0.01 0.12 -0.55 8.40 8.02 1lwsA1 ALA 409 HA 0.04 0.07 0.35 -0.75 4.34 4.05 1lwsA1 ALA 409 HB3 0.03 -0.05 0.13 -0.04 1.41 1.48 1lwsA1 ALA 410 H 0.05 -0.02 -0.06 -0.55 8.40 7.82 1lwsA1 ALA 410 HA 0.02 0.21 0.68 -0.75 4.34 4.50 1lwsA1 ALA 410 HB3 0.01 -0.04 0.11 -0.04 1.41 1.45 1lwsA1 ALA 411 H -0.03 0.05 0.11 -0.55 8.40 7.98 1lwsA1 ALA 411 HA -0.22 0.12 0.47 -0.75 4.34 3.95 1lwsA1 ALA 411 HB3 -0.12 0.00 0.06 -0.04 1.41 1.31 1lwsA1 PHE 412 H -0.86 0.24 0.17 -0.55 8.34 7.33 1lwsA1 PHE 412 HA -0.00 0.10 0.91 -0.75 4.62 4.88 1lwsA1 PHE 412 HB2 -0.01 -0.05 -0.13 -0.04 3.15 2.92 1lwsA1 PHE 412 HB3 -0.01 -0.00 -0.07 -0.04 3.06 2.94 1lwsA1 PHE 412 HD2 -0.00 0.17 -0.25 -0.04 7.28 7.16 1lwsA1 PHE 412 HE2 0.00 0.04 -0.01 -0.04 7.38 7.37 1lwsA1 PHE 412 HZ 0.00 -0.02 0.01 -0.04 7.32 7.27 1lwsA1 ALA 413 H 0.15 0.06 0.14 -0.55 8.40 8.19 1lwsA1 ALA 413 HA 0.04 0.01 0.16 -0.75 4.34 3.80 1lwsA1 ALA 413 HB3 0.06 -0.01 0.13 -0.04 1.41 1.55 1lwsA1 ARG 414 H 0.04 0.09 0.03 -0.55 8.46 8.07 1lwsA1 ARG 414 HA 0.11 0.28 0.73 -0.75 4.34 4.71 1lwsA1 ARG 414 HB2 0.05 -0.09 0.04 -0.04 1.90 1.87 1lwsA1 ARG 414 HB3 0.05 -0.01 0.22 -0.04 1.80 2.03 1lwsA1 ARG 414 HG2 0.15 0.18 0.15 -0.04 1.67 2.11 1lwsA1 ARG 414 HG3 0.34 -0.03 0.01 -0.04 1.67 1.94 1lwsA1 ARG 414 HD2 0.07 -0.10 0.02 -0.04 3.22 3.18 1lwsA1 ARG 414 HD3 0.08 0.10 -0.01 -0.04 3.22 3.34 1lwsA1 GLU 415 H 0.04 0.02 -0.09 -0.55 8.60 8.02 1lwsA1 GLU 415 HA 0.01 0.08 0.64 -0.75 4.29 4.27 1lwsA1 GLU 415 HB2 0.04 0.15 -0.01 -0.04 2.09 2.23 1lwsA1 GLU 415 HB3 0.04 -0.06 0.08 -0.04 1.99 2.01 1lwsA1 GLU 415 HG2 0.04 -0.01 0.02 -0.04 2.34 2.35 1lwsA1 GLU 415 HG3 0.04 -0.21 0.08 -0.04 2.34 2.21 1lwsA1 CYS 416 H -0.01 0.01 0.15 -0.55 8.50 8.10 1lwsA1 CYS 416 HA -0.14 0.15 0.48 -0.75 4.58 4.32 1lwsA1 CYS 416 HB2 -0.06 -0.04 -0.09 -0.04 2.97 2.74 1lwsA1 CYS 416 HB3 -0.10 0.03 -0.20 -0.04 2.97 2.66 1lwsA1 ARG 417 H -0.53 0.43 0.31 -0.55 8.46 8.11 1lwsA1 ARG 417 HA -0.17 0.04 0.67 -0.75 4.34 4.14 1lwsA1 ARG 417 HB2 -1.29 0.05 0.14 -0.04 1.90 0.75 1lwsA1 ARG 417 HB3 -0.20 0.00 -0.01 -0.04 1.80 1.55 1lwsA1 ARG 417 HG2 -0.20 0.10 0.02 -0.04 1.67 1.54 1lwsA1 ARG 417 HG3 -0.07 0.04 -0.18 -0.04 1.67 1.42 1lwsA1 ARG 417 HD2 -0.04 -0.08 0.00 -0.04 3.22 3.06 1lwsA1 ARG 417 HD3 -0.07 -0.03 -0.04 -0.04 3.22 3.03 1lwsA1 GLY 418 H -0.15 0.07 0.18 -0.55 8.43 7.98 1lwsA1 GLY 418 HA2 0.04 0.30 0.86 -0.51 4.01 4.70 1lwsA1 GLY 418 HA3 -0.32 -0.03 0.33 -0.51 4.01 3.47 1lwsA1 PHE 419 H -0.12 0.63 0.25 -0.55 8.34 8.55 1lwsA1 PHE 419 HA -0.19 0.07 0.70 -0.75 4.62 4.45 1lwsA1 PHE 419 HB2 0.04 0.02 0.14 -0.04 3.15 3.30 1lwsA1 PHE 419 HB3 0.09 0.06 -0.21 -0.04 3.06 2.96 1lwsA1 PHE 419 HD2 0.08 0.14 -0.15 -0.04 7.28 7.30 1lwsA1 PHE 419 HE2 -0.00 0.01 -0.19 -0.04 7.38 7.16 1lwsA1 PHE 419 HZ -0.06 -0.04 -0.14 -0.04 7.32 7.04 1lwsA1 TYR 420 H 0.14 0.11 0.20 -0.55 8.29 8.19 1lwsA1 TYR 420 HA 0.19 0.21 0.75 -0.75 4.56 4.96 1lwsA1 TYR 420 HB2 0.11 -0.07 0.13 -0.04 3.06 3.19 1lwsA1 TYR 420 HB3 0.10 0.05 0.17 -0.04 2.98 3.25 1lwsA1 TYR 420 HD2 0.10 0.12 -0.03 -0.04 7.15 7.30 1lwsA1 TYR 420 HE2 0.12 0.03 -0.21 -0.04 6.85 6.75 1lwsA1 PHE 421 H 0.31 0.34 0.27 -0.55 8.34 8.71 1lwsA1 PHE 421 HA 0.14 0.05 0.66 -0.75 4.62 4.71 1lwsA1 PHE 421 HB2 0.11 0.07 -0.01 -0.04 3.15 3.28 1lwsA1 PHE 421 HB3 0.17 0.09 -0.37 -0.04 3.06 2.90 1lwsA1 PHE 421 HD2 -0.06 -0.08 -0.05 -0.04 7.28 7.05 1lwsA1 PHE 421 HE2 -0.06 0.05 -0.12 -0.04 7.38 7.21 1lwsA1 PHE 421 HZ -0.08 -0.02 -0.14 -0.04 7.32 7.03 1lwsA1 GLU 422 H 0.15 0.54 0.29 -0.55 8.60 9.03 1lwsA1 GLU 422 HA -0.13 0.14 0.84 -0.75 4.29 4.38 1lwsA1 GLU 422 HB2 0.03 0.04 0.08 -0.04 2.09 2.20 1lwsA1 GLU 422 HB3 -0.03 -0.02 -0.04 -0.04 1.99 1.86 1lwsA1 GLU 422 HG2 -0.02 0.01 -0.00 -0.04 2.34 2.29 1lwsA1 GLU 422 HG3 0.02 -0.01 -0.09 -0.04 2.34 2.22 1lwsA1 LEU 423 H -0.10 0.23 0.18 -0.55 8.37 8.13 1lwsA1 LEU 423 HA 0.00 0.50 1.01 -0.75 4.35 5.10 1lwsA1 LEU 423 HB2 -0.09 0.04 -0.14 -0.04 1.64 1.41 1lwsA1 LEU 423 HB3 -0.04 -0.05 0.10 -0.04 1.64 1.61 1lwsA1 LEU 423 HG 0.18 -0.09 -0.18 -0.04 1.64 1.51 1lwsA1 LEU 423 HD13 0.18 0.09 -0.08 -0.04 0.93 1.08 1lwsA1 LEU 423 HD23 0.20 -0.02 -0.05 -0.04 0.89 0.98 1lwsA1 GLN 424 H -0.08 0.47 0.26 -0.55 8.47 8.57 1lwsA1 GLN 424 HA -0.13 0.14 1.04 -0.75 4.36 4.66 1lwsA1 GLN 424 HB2 -0.06 0.01 -0.05 -0.04 2.15 2.01 1lwsA1 GLN 424 HB3 -0.07 -0.03 0.12 -0.04 2.02 2.00 1lwsA1 GLN 424 HG2 -0.05 -0.06 -0.01 -0.04 2.40 2.24 1lwsA1 GLN 424 HG3 -0.09 0.29 -0.17 -0.04 2.39 2.37 1lwsA1 GLN 424 HE21 -0.04 -0.03 0.02 -0.04 6.97 6.88 1lwsA1 GLN 424 HE22 -0.04 -0.02 0.00 -0.04 7.69 7.60 1lwsA1 GLU 425 H -0.23 0.11 0.12 -0.55 8.60 8.06 1lwsA1 GLU 425 HA -0.77 0.05 0.35 -0.75 4.29 3.16 1lwsA1 GLU 425 HB2 -0.26 0.02 0.12 -0.04 2.09 1.93 1lwsA1 GLU 425 HB3 -0.15 -0.01 0.06 -0.04 1.99 1.85 1lwsA1 GLU 425 HG2 -0.09 0.07 -0.02 -0.04 2.34 2.25 1lwsA1 GLU 425 HG3 -0.22 -0.04 0.11 -0.04 2.34 2.15 1lwsA1 LEU 426 H -0.15 0.13 0.15 -0.55 8.37 7.96 1lwsA1 LEU 426 HA -0.05 0.17 0.74 -0.75 4.35 4.46 1lwsA1 LEU 426 HB2 0.01 0.16 0.08 -0.04 1.64 1.85 1lwsA1 LEU 426 HB3 0.00 -0.25 0.22 -0.04 1.64 1.58 1lwsA1 LEU 426 HG -0.10 0.21 -0.74 -0.04 1.64 0.96 1lwsA1 LEU 426 HD13 -0.00 -0.02 -0.14 -0.04 0.93 0.73 1lwsA1 LEU 426 HD23 -0.03 -0.01 0.08 -0.04 0.89 0.88 1lwsA1 LYS 427 H 0.01 0.14 0.15 -0.55 8.42 8.17 1lwsA1 LYS 427 HA 0.02 0.05 0.51 -0.75 4.32 4.15 1lwsA1 LYS 427 HB2 0.02 0.04 -0.00 -0.04 1.87 1.89 1lwsA1 LYS 427 HB3 0.01 0.01 0.09 -0.04 1.79 1.86 1lwsA1 LYS 427 HG2 0.04 0.00 -0.26 -0.04 1.46 1.20 1lwsA1 LYS 427 HG3 0.02 0.01 -0.04 -0.04 1.46 1.41 1lwsA1 LYS 427 HD2 0.02 0.03 0.07 -0.04 1.69 1.76 1lwsA1 LYS 427 HD3 0.03 -0.15 0.21 -0.04 1.68 1.72 1lwsA1 LYS 427 HE2 0.05 0.01 0.00 -0.04 2.99 3.01 1lwsA1 LYS 427 HE3 0.03 -0.01 0.00 -0.04 2.99 2.97 1lwsA1 GLU 428 H 0.03 0.12 0.14 -0.55 8.60 8.35 1lwsA1 GLU 428 HA 0.07 0.06 0.30 -0.75 4.29 3.96 1lwsA1 GLU 428 HB2 0.04 0.00 0.10 -0.04 2.09 2.19 1lwsA1 GLU 428 HB3 0.03 -0.01 0.18 -0.04 1.99 2.15 1lwsA1 GLU 428 HG2 0.04 0.05 -0.23 -0.04 2.34 2.16 1lwsA1 GLU 428 HG3 0.06 -0.13 -0.21 -0.04 2.34 2.03 1lwsA1 ASP 429 H 0.08 0.54 0.37 -0.55 8.40 8.84 1lwsA1 ASP 429 HA 0.04 0.11 0.85 -0.75 4.63 4.87 1lwsA1 ASP 429 HB2 0.05 -0.05 -0.18 -0.04 2.71 2.48 1lwsA1 ASP 429 HB3 0.08 0.15 0.06 -0.04 2.70 2.95 1lwsA1 ASP 430 H 0.05 0.06 0.19 -0.55 8.40 8.15 1lwsA1 ASP 430 HA -0.08 0.08 0.68 -0.75 4.63 4.57 1lwsA1 ASP 430 HB2 0.14 -0.03 0.02 -0.04 2.71 2.80 1lwsA1 ASP 430 HB3 0.04 0.03 0.09 -0.04 2.70 2.82 1lwsA1 TYR 431 H -0.24 0.77 0.46 -0.55 8.29 8.73 1lwsA1 TYR 431 HA 0.20 0.23 0.92 -0.75 4.56 5.16 1lwsA1 TYR 431 HB2 0.11 0.06 -0.09 -0.04 3.06 3.10 1lwsA1 TYR 431 HB3 0.09 0.01 -0.20 -0.04 2.98 2.85 1lwsA1 TYR 431 HD2 0.05 0.01 -0.49 -0.04 7.15 6.67 1lwsA1 TYR 431 HE2 0.01 0.03 -0.53 -0.04 6.85 6.33 1lwsA1 TYR 432 H 0.46 0.42 -0.03 -0.55 8.29 8.59 1lwsA1 TYR 432 HA 0.18 0.19 0.87 -0.75 4.56 5.04 1lwsA1 TYR 432 HB2 0.16 -0.08 -0.17 -0.04 3.06 2.92 1lwsA1 TYR 432 HB3 0.13 0.05 -0.21 -0.04 2.98 2.91 1lwsA1 TYR 432 HD2 0.07 -0.03 -0.50 -0.04 7.15 6.66 1lwsA1 TYR 432 HE2 0.02 0.04 -0.03 -0.04 6.85 6.84 1lwsA1 GLY 433 H 0.14 0.45 0.15 -0.55 8.43 8.62 1lwsA1 GLY 433 HA2 0.23 0.10 0.89 -0.51 4.01 4.72 1lwsA1 GLY 433 HA3 0.11 0.04 0.29 -0.51 4.01 3.94 1lwsA1 ILE 434 H 0.10 0.31 0.22 -0.55 8.25 8.34 1lwsA1 ILE 434 HA -0.01 0.32 0.94 -0.75 4.18 4.68 1lwsA1 ILE 434 HB -0.11 -0.03 -0.03 -0.04 1.89 1.68 1lwsA1 ILE 434 HG12 0.03 -0.02 0.03 -0.04 1.49 1.50 1lwsA1 ILE 434 HG13 -0.20 -0.03 -0.18 -0.04 1.21 0.75 1lwsA1 ILE 434 HG23 0.01 -0.00 -0.28 -0.04 0.93 0.62 1lwsA1 ILE 434 HD13 -0.73 0.00 -0.14 -0.04 0.88 -0.03 1lwsA1 THR 435 H -0.04 0.62 0.37 -0.55 8.28 8.68 1lwsA1 THR 435 HA -0.08 0.17 1.08 -0.75 4.39 4.81 1lwsA1 THR 435 HB -0.04 -0.19 0.16 -0.04 4.32 4.20 1lwsA1 THR 435 HG23 -0.10 0.04 -0.08 -0.04 1.22 1.05 1lwsA1 LEU 436 H -0.09 0.17 0.14 -0.55 8.37 8.04 1lwsA1 LEU 436 HA -0.03 0.28 0.79 -0.75 4.35 4.64 1lwsA1 LEU 436 HB2 0.08 -0.03 0.11 -0.04 1.64 1.77 1lwsA1 LEU 436 HB3 0.11 0.01 -0.04 -0.04 1.64 1.67 1lwsA1 LEU 436 HG -0.06 0.04 -0.21 -0.04 1.64 1.35 1lwsA1 LEU 436 HD13 -0.24 0.02 -0.39 -0.04 0.93 0.28 1lwsA1 LEU 436 HD23 -0.01 -0.00 -0.22 -0.04 0.89 0.62 1lwsA1 SER 437 H 0.00 0.57 0.23 -0.55 8.46 8.72 1lwsA1 SER 437 HA 0.02 -0.02 0.32 -0.75 4.49 4.05 1lwsA1 SER 437 HB2 0.01 0.05 -0.11 -0.04 3.95 3.85 1lwsA1 SER 437 HB3 0.00 0.05 0.08 -0.04 3.93 4.01 1lwsA1 ASP 438 H 0.03 0.09 0.07 -0.55 8.40 8.05 1lwsA1 ASP 438 HA 0.15 0.16 0.39 -0.75 4.63 4.57 1lwsA1 ASP 438 HB2 0.03 -0.02 0.16 -0.04 2.71 2.83 1lwsA1 ASP 438 HB3 0.04 0.03 0.22 -0.04 2.70 2.95 1lwsA1 ASP 439 H 0.01 0.82 -0.46 -0.55 8.40 8.21 1lwsA1 ASP 439 HA -0.07 0.05 0.36 -0.75 4.63 4.22 1lwsA1 ASP 439 HB2 -0.03 -0.02 0.14 -0.04 2.71 2.76 1lwsA1 ASP 439 HB3 -0.01 0.22 -0.27 -0.04 2.70 2.60 1lwsA1 SER 440 H -0.35 0.39 0.21 -0.55 8.46 8.16 1lwsA1 SER 440 HA -0.10 0.17 0.69 -0.75 4.49 4.50 1lwsA1 SER 440 HB2 -0.05 -0.01 0.14 -0.04 3.95 3.99 1lwsA1 SER 440 HB3 -0.04 0.08 -0.19 -0.04 3.93 3.73 1lwsA1 ASP 441 H -0.07 0.20 0.17 -0.55 8.40 8.15 1lwsA1 ASP 441 HA -0.09 0.12 0.33 -0.75 4.63 4.24 1lwsA1 ASP 441 HB2 -0.00 0.07 0.11 -0.04 2.71 2.84 1lwsA1 ASP 441 HB3 -0.02 0.03 0.13 -0.04 2.70 2.80 1lwsA1 HIS 442 H -0.07 -0.03 -0.57 -0.55 8.41 7.20 1lwsA1 HIS 442 HA -0.09 -0.06 0.25 -0.75 4.63 3.97 1lwsA1 HIS 442 HB2 -0.18 0.25 -0.17 -0.04 3.26 3.12 1lwsA1 HIS 442 HB3 -0.55 -0.11 0.29 -0.04 3.20 2.79 1lwsA1 HIS 442 HD2 -0.06 -0.13 0.03 -0.04 6.97 6.77 1lwsA1 HIS 442 HE1 0.02 -0.05 -0.00 -0.04 7.75 7.67 1lwsA1 GLN 443 H 0.05 0.03 -0.35 -0.55 8.47 7.66 1lwsA1 GLN 443 HA 0.08 0.43 1.05 -0.75 4.36 5.17 1lwsA1 GLN 443 HB2 0.03 -0.12 -0.04 -0.04 2.15 1.97 1lwsA1 GLN 443 HB3 0.02 -0.01 -0.09 -0.04 2.02 1.90 1lwsA1 GLN 443 HG2 0.03 0.04 -0.20 -0.04 2.40 2.22 1lwsA1 GLN 443 HG3 0.01 0.11 -0.31 -0.04 2.39 2.17 1lwsA1 GLN 443 HE21 0.04 -0.03 -0.09 -0.04 6.97 6.85 1lwsA1 GLN 443 HE22 0.11 0.03 -0.09 -0.04 7.69 7.70 1lwsA1 PHE 444 H 0.18 0.46 0.21 -0.55 8.34 8.64 1lwsA1 PHE 444 HA -0.01 0.16 0.92 -0.75 4.62 4.93 1lwsA1 PHE 444 HB2 -0.02 0.03 0.13 -0.04 3.15 3.25 1lwsA1 PHE 444 HB3 -0.01 -0.05 -0.15 -0.04 3.06 2.82 1lwsA1 PHE 444 HD2 -0.02 0.02 -0.13 -0.04 7.28 7.11 1lwsA1 PHE 444 HE2 0.03 -0.01 -0.20 -0.04 7.38 7.15 1lwsA1 PHE 444 HZ 0.19 -0.00 -0.11 -0.04 7.32 7.35 1lwsA1 LEU 445 H 0.13 0.24 0.13 -0.55 8.37 8.31 1lwsA1 LEU 445 HA -0.18 0.23 0.84 -0.75 4.35 4.48 1lwsA1 LEU 445 HB2 0.01 0.03 0.04 -0.04 1.64 1.69 1lwsA1 LEU 445 HB3 -0.04 0.11 -0.14 -0.04 1.64 1.52 1lwsA1 LEU 445 HG -0.03 0.04 -0.17 -0.04 1.64 1.43 1lwsA1 LEU 445 HD13 -0.02 0.00 -0.37 -0.04 0.93 0.49 1lwsA1 LEU 445 HD23 0.01 0.05 -0.06 -0.04 0.89 0.86 1lwsA1 LEU 446 H -0.28 0.48 0.18 -0.55 8.37 8.21 1lwsA1 LEU 446 HA -0.23 -0.02 0.72 -0.75 4.35 4.07 1lwsA1 LEU 446 HB2 -0.33 0.03 0.19 -0.04 1.64 1.48 1lwsA1 LEU 446 HB3 -0.29 0.03 0.14 -0.04 1.64 1.47 1lwsA1 LEU 446 HG -0.77 0.03 -0.07 -0.04 1.64 0.79 1lwsA1 LEU 446 HD13 -0.84 0.02 -0.05 -0.04 0.93 0.02 1lwsA1 LEU 446 HD23 -0.64 -0.02 -0.06 -0.04 0.89 0.13 1lwsA1 ALA 447 H -0.11 0.30 0.07 -0.55 8.40 8.11 1lwsA1 ALA 447 HA -0.08 0.12 0.13 -0.75 4.34 3.76 1lwsA1 ALA 447 HB3 -0.08 0.02 -0.12 -0.04 1.41 1.18 1lwsA1 ASN 448 H -0.13 0.03 -0.34 -0.55 8.53 7.54 1lwsA1 ASN 448 HA -0.13 0.08 0.33 -0.75 4.76 4.28 1lwsA1 ASN 448 HB2 -0.18 0.01 0.12 -0.04 2.88 2.80 1lwsA1 ASN 448 HB3 -0.12 -0.05 0.12 -0.04 2.79 2.69 1lwsA1 ASN 448 HD21 -0.21 0.04 0.00 -0.04 7.03 6.83 1lwsA1 ASN 448 HD22 -0.15 -0.01 0.04 -0.04 7.74 7.58 1lwsA1 GLN 449 H -0.11 1.31 -0.39 -0.55 8.47 8.72 1lwsA1 GLN 449 HA -0.04 0.02 0.23 -0.75 4.36 3.81 1lwsA1 GLN 449 HB2 -0.08 0.41 0.27 -0.04 2.15 2.71 1lwsA1 GLN 449 HB3 0.13 -0.04 0.14 -0.04 2.02 2.21 1lwsA1 GLN 449 HG2 0.01 0.02 -0.03 -0.04 2.40 2.36 1lwsA1 GLN 449 HG3 -0.04 0.02 -0.19 -0.04 2.39 2.14 1lwsA1 GLN 449 HE21 0.11 0.99 0.05 -0.04 6.97 8.07 1lwsA1 GLN 449 HE22 0.17 0.10 -0.18 -0.04 7.69 7.74 1lwsA1 VAL 450 H -0.14 -0.04 -0.16 -0.55 8.24 7.35 1lwsA1 VAL 450 HA 0.06 0.24 0.95 -0.75 4.13 4.63 1lwsA1 VAL 450 HB -0.15 -0.16 0.03 -0.04 2.12 1.80 1lwsA1 VAL 450 HG13 -0.05 0.01 -0.23 -0.04 0.97 0.67 1lwsA1 VAL 450 HG23 -0.13 0.04 -0.15 -0.04 0.95 0.66 1lwsA1 VAL 451 H 0.00 0.56 0.31 -0.55 8.24 8.56 1lwsA1 VAL 451 HA -0.14 0.13 0.57 -0.75 4.13 3.93 1lwsA1 VAL 451 HB -0.05 0.03 0.12 -0.04 2.12 2.18 1lwsA1 VAL 451 HG13 -0.04 -0.02 -0.20 -0.04 0.97 0.67 1lwsA1 VAL 451 HG23 -0.03 -0.00 -0.07 -0.04 0.95 0.80 1lwsA1 VAL 452 H -0.29 0.51 0.38 -0.55 8.24 8.29 1lwsA1 VAL 452 HA -0.05 0.17 1.08 -0.75 4.13 4.58 1lwsA1 VAL 452 HB 0.23 0.09 -0.01 -0.04 2.12 2.39 1lwsA1 VAL 452 HG13 -0.59 0.00 -0.24 -0.04 0.97 0.10 1lwsA1 VAL 452 HG23 -0.92 -0.01 -0.05 -0.04 0.95 -0.07 1lwsA1 HIS 453 H 0.29 0.23 0.24 -0.55 8.41 8.61 1lwsA1 HIS 453 HA 0.09 0.28 0.93 -0.75 4.63 5.18 1lwsA1 HIS 453 HB2 -0.01 -0.07 0.03 -0.04 3.26 3.16 1lwsA1 HIS 453 HB3 -0.16 0.13 0.18 -0.04 3.20 3.31 1lwsA1 HIS 453 HD2 0.02 -0.03 -0.03 -0.04 6.97 6.89 1lwsA1 HIS 453 HE1 -0.15 -0.11 0.01 -0.04 7.75 7.46 1lwsA1 ASN 454 H -0.28 0.41 0.22 -0.55 8.53 8.33 1lwsA1 ASN 454 HA 0.32 0.13 0.31 -0.75 4.76 4.77 1lwsA1 ASN 454 HB2 -0.02 0.29 0.23 -0.04 2.88 3.34 1lwsA1 ASN 454 HB3 0.03 -0.04 0.05 -0.04 2.79 2.78 1lwsA1 ASN 454 HD21 -0.41 0.00 0.09 -0.04 7.03 6.68 1lwsA1 ASN 454 HD22 -0.18 0.00 0.09 -0.04 7.74 7.61