============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 63 rings ring int. center anis. iso. HIS 6 0.900 -22.961 -19.914 7.246 -99.200 -91.000 PHE 9 1.000 -10.318 -24.139 10.835 -99.200 -91.000 TRP 11 1.040 -10.430 -17.647 7.430 -99.200 -91.000 TRP6 11 1.020 -12.474 -17.165 6.332 -99.200 -91.000 TYR 20 0.840 3.203 -17.926 1.356 -99.200 -91.000 HIS 30 0.900 -13.451 -13.823 -10.819 -99.200 -91.000 TYR 36 0.840 -11.172 -26.163 -5.065 -99.200 -91.000 PHE 37 1.000 -11.329 -24.782 -9.743 -99.200 -91.000 HIS 42 0.900 -3.251 -26.607 -12.496 -99.200 -91.000 TRP 54 1.040 -14.632 -6.647 5.126 -99.200 -91.000 TRP6 54 1.020 -16.556 -7.682 4.197 -99.200 -91.000 TYR 71 0.840 -22.099 -13.914 -20.872 -99.200 -91.000 TRP 73 1.040 -18.831 -12.455 -29.607 -99.200 -91.000 TRP6 73 1.020 -17.125 -12.065 -31.209 -99.200 -91.000 TYR 80 0.840 -19.241 -15.705 -19.001 -99.200 -91.000 TRP 87 1.040 -21.048 -21.328 -10.857 -99.200 -91.000 TRP6 87 1.020 -20.942 -20.518 -8.638 -99.200 -91.000 TYR 96 0.840 -19.936 -23.578 3.067 -99.200 -91.000 PHE 98 1.000 -21.724 -23.452 -3.640 -99.200 -91.000 PHE 100 1.000 -25.637 -24.428 -8.797 -99.200 -91.000 HIS 110 0.900 -39.552 -5.675 -22.080 -99.200 -91.000 TRP 134 1.040 -38.584 -16.664 -28.889 -99.200 -91.000 TRP6 134 1.020 -37.997 -14.566 -27.957 -99.200 -91.000 TYR 155 0.840 -40.535 1.133 -24.385 -99.200 -91.000 TRP 162 1.040 -36.366 -21.691 -19.561 -99.200 -91.000 TRP6 162 1.020 -36.620 -20.862 -17.363 -99.200 -91.000 HIS 171 0.900 -23.407 -12.252 -1.887 -99.200 -91.000 HIS 173 0.900 -24.130 -18.622 2.943 -99.200 -91.000 TRP 176 1.040 -17.512 -16.689 4.087 -99.200 -91.000 TRP6 176 1.020 -19.579 -16.424 5.204 -99.200 -91.000 PHE 178 1.000 -14.643 -21.745 -5.352 -99.200 -91.000 PHE 198 1.000 2.677 -6.089 -7.973 -99.200 -91.000 HIS 216 0.900 11.649 -11.725 -1.901 -99.200 -91.000 HIS 227 0.900 -9.663 -1.533 -4.960 -99.200 -91.000 PHE 237 1.000 0.019 -5.558 -15.933 -99.200 -91.000 HIS 244 0.900 -17.407 3.126 -15.325 -99.200 -91.000 PHE 254 1.000 -42.015 -8.825 1.282 -99.200 -91.000 HIS 258 0.900 -38.771 -13.573 -9.480 -99.200 -91.000 HIS 266 0.900 -36.575 -1.223 -24.893 -99.200 -91.000 HIS 268 0.900 -30.780 -2.632 -17.067 -99.200 -91.000 TYR 270 0.840 -29.322 -6.640 -12.680 -99.200 -91.000 HIS 275 0.900 -33.369 -21.495 1.188 -99.200 -91.000 TYR 288 0.840 -20.473 8.667 -11.051 -99.200 -91.000 TYR 291 0.840 -11.119 3.092 -8.090 -99.200 -91.000 PHE 297 1.000 -33.384 6.230 -3.780 -99.200 -91.000 HIS 298 0.900 -29.500 9.201 -11.369 -99.200 -91.000 PHE 311 1.000 -40.830 -9.212 -11.853 -99.200 -91.000 PHE 314 1.000 -41.217 -8.582 -7.265 -99.200 -91.000 HIS 318 0.900 -42.637 -2.111 2.531 -99.200 -91.000 TRP 323 1.040 -24.919 -4.065 -2.280 -99.200 -91.000 TRP6 323 1.020 -26.945 -5.229 -1.875 -99.200 -91.000 TYR 346 0.840 1.408 -16.211 -14.727 -99.200 -91.000 TRP 351 1.040 -13.376 -12.305 -14.891 -99.200 -91.000 TRP6 351 1.020 -14.493 -14.110 -15.931 -99.200 -91.000 PHE 356 1.000 -21.818 -15.313 -7.347 -99.200 -91.000 PHE 364 1.000 -10.393 -25.838 -15.544 -99.200 -91.000 HIS 368 0.900 -4.010 -25.294 -18.069 -99.200 -91.000 HIS 376 0.900 -8.197 -24.988 -20.352 -99.200 -91.000 PHE 382 1.000 -12.828 -14.838 -23.059 -99.200 -91.000 PHE 387 1.000 -9.474 -5.313 -25.069 -99.200 -91.000 HIS 391 0.900 -7.529 -11.420 -33.808 -99.200 -91.000 HIS 396 0.900 -20.068 -3.742 -25.159 -99.200 -91.000 HIS 403 0.900 -22.301 -2.384 -20.946 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gagB1 ASP 3 HA -0.02 0.01 0.18 -0.75 4.63 4.04 2gagB1 ASP 3 HB2 -0.00 -0.06 0.07 -0.04 2.71 2.68 2gagB1 ASP 3 HB3 -0.01 -0.03 -0.08 -0.04 2.70 2.54 2gagB1 LEU 4 H 0.01 0.06 0.06 -0.55 8.37 7.95 2gagB1 LEU 4 HA 0.01 -0.06 0.32 -0.75 4.35 3.86 2gagB1 LEU 4 HB2 0.01 -0.03 0.13 -0.04 1.64 1.72 2gagB1 LEU 4 HB3 0.01 0.02 -0.09 -0.04 1.64 1.55 2gagB1 LEU 4 HG 0.00 0.02 0.04 -0.04 1.64 1.67 2gagB1 LEU 4 HD13 0.00 -0.01 0.02 -0.04 0.93 0.90 2gagB1 LEU 4 HD23 -0.00 -0.01 -0.02 -0.04 0.89 0.82 2gagB1 LEU 5 H 0.02 0.03 0.17 -0.55 8.37 8.05 2gagB1 LEU 5 HA 0.12 0.19 0.72 -0.75 4.35 4.63 2gagB1 LEU 5 HB2 0.04 -0.08 0.09 -0.04 1.64 1.65 2gagB1 LEU 5 HB3 0.10 0.05 0.04 -0.04 1.64 1.78 2gagB1 LEU 5 HG 0.14 -0.02 -0.01 -0.04 1.64 1.71 2gagB1 LEU 5 HD13 0.02 0.04 -0.04 -0.04 0.93 0.91 2gagB1 LEU 5 HD23 0.09 -0.03 0.01 -0.04 0.89 0.91 2gagB1 PRO 6 HA -0.03 -0.00 0.42 -0.51 4.44 4.32 2gagB1 PRO 6 HB2 -0.04 0.09 0.02 -0.04 2.28 2.32 2gagB1 PRO 6 HB3 -0.02 0.00 0.13 -0.04 2.02 2.10 2gagB1 PRO 6 HG2 0.06 0.00 0.09 -0.04 2.03 2.14 2gagB1 PRO 6 HG3 0.02 -0.00 0.10 -0.04 2.03 2.11 2gagB1 PRO 6 HD2 0.12 0.05 0.22 -0.04 3.68 4.04 2gagB1 PRO 6 HD3 0.06 0.17 0.18 -0.04 3.65 4.02 2gagB1 GLU 7 H -0.08 0.05 0.18 -0.55 8.60 8.21 2gagB1 GLU 7 HA -0.20 0.10 0.66 -0.75 4.29 4.10 2gagB1 GLU 7 HB2 -0.07 0.02 0.09 -0.04 2.09 2.10 2gagB1 GLU 7 HB3 -0.06 0.00 0.10 -0.04 1.99 1.99 2gagB1 GLU 7 HG2 -0.07 -0.07 0.10 -0.04 2.34 2.25 2gagB1 GLU 7 HG3 -0.07 0.09 -0.20 -0.04 2.34 2.13 2gagB1 HIS 8 H -0.15 0.07 0.14 -0.55 8.41 7.92 2gagB1 HIS 8 HA -0.14 0.13 0.58 -0.75 4.63 4.44 2gagB1 HIS 8 HB2 -0.05 -0.01 0.02 -0.04 3.26 3.18 2gagB1 HIS 8 HB3 0.03 0.06 0.04 -0.04 3.20 3.28 2gagB1 HIS 8 HD2 0.24 0.04 -0.05 -0.04 6.97 7.16 2gagB1 HIS 8 HE1 0.22 -0.04 -0.02 -0.04 7.75 7.87 2gagB1 PRO 9 HA -0.06 0.02 0.41 -0.51 4.44 4.29 2gagB1 PRO 9 HB2 -0.03 0.07 -0.04 -0.04 2.28 2.24 2gagB1 PRO 9 HB3 -0.02 0.05 0.15 -0.04 2.02 2.15 2gagB1 PRO 9 HG2 -0.13 0.08 0.09 -0.04 2.03 2.04 2gagB1 PRO 9 HG3 -0.28 0.09 0.12 -0.04 2.03 1.92 2gagB1 PRO 9 HD2 0.03 0.04 0.15 -0.04 3.68 3.86 2gagB1 PRO 9 HD3 -0.55 0.14 0.21 -0.04 3.65 3.41 2gagB1 GLU 10 H -0.01 0.12 0.18 -0.55 8.60 8.34 2gagB1 GLU 10 HA -0.04 0.11 0.48 -0.75 4.29 4.08 2gagB1 GLU 10 HB2 0.01 -0.01 0.10 -0.04 2.09 2.14 2gagB1 GLU 10 HB3 0.00 -0.01 0.09 -0.04 1.99 2.02 2gagB1 GLU 10 HG2 -0.02 0.03 0.03 -0.04 2.34 2.34 2gagB1 GLU 10 HG3 -0.02 0.01 0.07 -0.04 2.34 2.35 2gagB1 PHE 11 H 0.06 0.11 -0.22 -0.55 8.34 7.75 2gagB1 PHE 11 HA -0.15 0.17 0.87 -0.75 4.62 4.75 2gagB1 PHE 11 HB2 -0.06 -0.01 -0.12 -0.04 3.15 2.92 2gagB1 PHE 11 HB3 -0.04 0.01 0.01 -0.04 3.06 3.01 2gagB1 PHE 11 HD2 -0.04 0.04 -0.10 -0.04 7.28 7.13 2gagB1 PHE 11 HE2 0.01 0.04 -0.16 -0.04 7.38 7.22 2gagB1 PHE 11 HZ 0.05 -0.05 -0.32 -0.04 7.32 6.95 2gagB1 LEU 12 H -0.94 0.09 0.05 -0.55 8.37 7.03 2gagB1 LEU 12 HA -0.25 0.23 0.95 -0.75 4.35 4.52 2gagB1 LEU 12 HB2 -1.30 -0.05 0.11 -0.04 1.64 0.36 2gagB1 LEU 12 HB3 -0.75 -0.02 -0.02 -0.04 1.64 0.80 2gagB1 LEU 12 HG -0.41 0.07 -0.28 -0.04 1.64 0.97 2gagB1 LEU 12 HD13 -0.90 -0.02 -0.05 -0.04 0.93 -0.08 2gagB1 LEU 12 HD23 0.12 0.03 -0.01 -0.04 0.89 0.99 2gagB1 TRP 13 H -1.23 0.15 0.18 -0.55 7.97 6.52 2gagB1 TRP 13 HA -0.35 0.19 0.58 -0.75 4.62 4.29 2gagB1 TRP 13 HB2 -0.06 0.08 0.15 -0.04 3.23 3.35 2gagB1 TRP 13 HB3 -0.11 0.10 -0.24 -0.04 3.23 2.94 2gagB1 TRP 13 HD1 -0.06 0.19 -0.55 -0.04 7.22 6.76 2gagB1 TRP 13 HE1 -0.06 -0.03 -0.09 -0.04 10.20 9.98 2gagB1 TRP 13 HE3 -0.06 0.10 -0.27 -0.04 7.59 7.32 2gagB1 TRP 13 HZ2 -0.08 -0.03 -0.04 -0.04 7.44 7.25 2gagB1 TRP 13 HZ3 -0.00 -0.02 -0.05 -0.04 7.13 7.01 2gagB1 TRP 13 HH2 -0.26 0.00 -0.07 -0.04 7.19 6.83 2gagB1 ALA 14 H 0.32 0.20 0.19 -0.55 8.40 8.56 2gagB1 ALA 14 HA 0.27 0.09 0.72 -0.75 4.34 4.67 2gagB1 ALA 14 HB3 0.24 0.02 0.07 -0.04 1.41 1.70 2gagB1 ASN 15 H 0.17 0.11 0.05 -0.55 8.53 8.31 2gagB1 ASN 15 HA 0.15 0.30 0.93 -0.75 4.76 5.38 2gagB1 ASN 15 HB2 0.12 -0.04 0.20 -0.04 2.88 3.11 2gagB1 ASN 15 HB3 0.12 0.01 0.15 -0.04 2.79 3.02 2gagB1 ASN 15 HD21 0.13 -0.00 -0.05 -0.04 7.03 7.07 2gagB1 ASN 15 HD22 0.11 -0.01 0.02 -0.04 7.74 7.81 2gagB1 PRO 16 HA 0.07 0.02 0.52 -0.51 4.44 4.54 2gagB1 PRO 16 HB2 0.08 0.17 -0.01 -0.04 2.28 2.49 2gagB1 PRO 16 HB3 0.09 -0.03 0.05 -0.04 2.02 2.08 2gagB1 PRO 16 HG2 0.08 0.03 -0.15 -0.04 2.03 1.95 2gagB1 PRO 16 HG3 0.10 0.04 -0.02 -0.04 2.03 2.11 2gagB1 PRO 16 HD2 0.10 0.32 -0.02 -0.04 3.68 4.04 2gagB1 PRO 16 HD3 0.13 -0.04 -0.34 -0.04 3.65 3.36 2gagB1 GLU 17 H 0.05 0.04 0.15 -0.55 8.60 8.29 2gagB1 GLU 17 HA 0.04 0.12 0.56 -0.75 4.29 4.27 2gagB1 GLU 17 HB2 0.04 -0.07 0.08 -0.04 2.09 2.10 2gagB1 GLU 17 HB3 0.04 0.11 0.05 -0.04 1.99 2.15 2gagB1 GLU 17 HG2 0.04 -0.05 0.06 -0.04 2.34 2.35 2gagB1 GLU 17 HG3 0.03 -0.04 0.04 -0.04 2.34 2.33 2gagB1 PRO 18 HA 0.18 -0.02 0.40 -0.51 4.44 4.48 2gagB1 PRO 18 HB2 0.12 0.16 -0.10 -0.04 2.28 2.42 2gagB1 PRO 18 HB3 0.06 -0.07 -0.01 -0.04 2.02 1.96 2gagB1 PRO 18 HG2 0.05 0.05 0.06 -0.04 2.03 2.14 2gagB1 PRO 18 HG3 0.03 0.06 0.02 -0.04 2.03 2.10 2gagB1 PRO 18 HD2 0.04 0.03 0.21 -0.04 3.68 3.92 2gagB1 PRO 18 HD3 0.04 0.12 0.16 -0.04 3.65 3.92 2gagB1 LYS 19 H 0.29 0.05 0.09 -0.55 8.42 8.29 2gagB1 LYS 19 HA -0.02 0.10 0.53 -0.75 4.32 4.18 2gagB1 LYS 19 HB2 -0.72 0.10 0.04 -0.04 1.87 1.24 2gagB1 LYS 19 HB3 -0.24 -0.12 0.19 -0.04 1.79 1.58 2gagB1 LYS 19 HG2 -0.06 -0.01 0.04 -0.04 1.46 1.39 2gagB1 LYS 19 HG3 0.03 0.02 0.05 -0.04 1.46 1.52 2gagB1 LYS 19 HD2 -0.68 0.05 0.04 -0.04 1.69 1.06 2gagB1 LYS 19 HD3 -0.23 -0.03 0.06 -0.04 1.68 1.43 2gagB1 LYS 19 HE2 -0.01 -0.03 0.02 -0.04 2.99 2.93 2gagB1 LYS 19 HE3 0.09 0.01 0.01 -0.04 2.99 3.07 2gagB1 LYS 20 H -0.06 0.09 0.16 -0.55 8.42 8.06 2gagB1 LYS 20 HA 0.05 0.20 0.50 -0.75 4.32 4.31 2gagB1 LYS 20 HB2 -0.02 -0.03 0.08 -0.04 1.87 1.87 2gagB1 LYS 20 HB3 0.04 -0.02 0.05 -0.04 1.79 1.82 2gagB1 LYS 20 HG2 0.02 0.05 0.04 -0.04 1.46 1.52 2gagB1 LYS 20 HG3 -0.01 -0.01 0.08 -0.04 1.46 1.48 2gagB1 LYS 20 HD2 -0.01 -0.01 0.02 -0.04 1.69 1.65 2gagB1 LYS 20 HD3 0.00 -0.01 0.01 -0.04 1.68 1.64 2gagB1 LYS 20 HE2 0.01 0.01 0.01 -0.04 2.99 2.97 2gagB1 LYS 20 HE3 -0.00 0.01 0.02 -0.04 2.99 2.97 2gagB1 SER 21 H -0.18 0.12 -0.04 -0.55 8.46 7.82 2gagB1 SER 21 HA 0.11 0.32 0.58 -0.75 4.49 4.75 2gagB1 SER 21 HB2 0.07 0.08 -0.02 -0.04 3.95 4.04 2gagB1 SER 21 HB3 0.05 -0.02 -0.25 -0.04 3.93 3.68 2gagB1 TYR 22 H 0.17 0.58 0.27 -0.55 8.29 8.75 2gagB1 TYR 22 HA 0.02 0.10 0.63 -0.75 4.56 4.55 2gagB1 TYR 22 HB2 0.02 0.00 -0.19 -0.04 3.06 2.85 2gagB1 TYR 22 HB3 0.02 0.09 0.00 -0.04 2.98 3.05 2gagB1 TYR 22 HD2 0.02 -0.01 -0.42 -0.04 7.15 6.69 2gagB1 TYR 22 HE2 0.01 0.09 -0.12 -0.04 6.85 6.80 2gagB1 ASP 23 H 0.15 0.51 0.30 -0.55 8.40 8.82 2gagB1 ASP 23 HA 0.06 0.02 0.66 -0.75 4.63 4.62 2gagB1 ASP 23 HB2 0.06 0.13 0.21 -0.04 2.71 3.07 2gagB1 ASP 23 HB3 0.04 0.01 0.06 -0.04 2.70 2.76 2gagB1 ALA 24 H 0.11 0.36 0.18 -0.55 8.40 8.51 2gagB1 ALA 24 HA 0.07 0.36 0.89 -0.75 4.34 4.90 2gagB1 ALA 24 HB3 0.01 -0.00 -0.16 -0.04 1.41 1.22 2gagB1 ILE 25 H 0.05 0.64 0.34 -0.55 8.25 8.72 2gagB1 ILE 25 HA -0.09 0.20 1.02 -0.75 4.18 4.56 2gagB1 ILE 25 HB 0.05 0.01 0.02 -0.04 1.89 1.93 2gagB1 ILE 25 HG12 -0.11 0.01 -0.14 -0.04 1.49 1.21 2gagB1 ILE 25 HG13 0.06 -0.02 -0.46 -0.04 1.21 0.76 2gagB1 ILE 25 HG23 -0.02 -0.03 -0.31 -0.04 0.93 0.52 2gagB1 ILE 25 HD13 0.05 -0.01 -0.32 -0.04 0.88 0.56 2gagB1 ILE 26 H -0.08 0.83 0.35 -0.55 8.25 8.80 2gagB1 ILE 26 HA 0.01 0.20 0.96 -0.75 4.18 4.60 2gagB1 ILE 26 HB -0.06 -0.01 0.15 -0.04 1.89 1.94 2gagB1 ILE 26 HG12 -0.01 0.00 -0.20 -0.04 1.49 1.24 2gagB1 ILE 26 HG13 -0.03 -0.00 -0.34 -0.04 1.21 0.79 2gagB1 ILE 26 HG23 -0.02 0.01 -0.13 -0.04 0.93 0.74 2gagB1 ILE 26 HD13 -0.04 0.02 -0.20 -0.04 0.88 0.62 2gagB1 VAL 27 H 0.04 0.69 0.31 -0.55 8.24 8.73 2gagB1 VAL 27 HA -0.03 0.15 0.87 -0.75 4.13 4.37 2gagB1 VAL 27 HB 0.10 -0.12 0.26 -0.04 2.12 2.31 2gagB1 VAL 27 HG13 0.01 -0.02 -0.07 -0.04 0.97 0.85 2gagB1 VAL 27 HG23 0.10 0.05 -0.10 -0.04 0.95 0.95 2gagB1 GLY 28 H -0.06 0.93 0.24 -0.55 8.43 9.00 2gagB1 GLY 28 HA2 -0.08 -0.14 0.45 -0.51 4.01 3.73 2gagB1 GLY 28 HA3 -0.04 0.23 0.80 -0.51 4.01 4.48 2gagB1 GLY 29 H -0.12 0.05 0.10 -0.55 8.43 7.91 2gagB1 GLY 29 HA2 -0.12 0.29 0.62 -0.51 4.01 4.29 2gagB1 GLY 29 HA3 -0.14 0.05 0.28 -0.51 4.01 3.68 2gagB1 GLY 30 H -0.10 0.20 -0.39 -0.55 8.43 7.59 2gagB1 GLY 30 HA2 -0.13 0.11 0.69 -0.51 4.01 4.18 2gagB1 GLY 30 HA3 -0.13 -0.06 0.34 -0.51 4.01 3.66 2gagB1 GLY 31 H -0.10 0.07 0.12 -0.55 8.43 7.98 2gagB1 GLY 31 HA2 -0.10 0.19 0.38 -0.51 4.01 3.98 2gagB1 GLY 31 HA3 -0.04 0.11 0.31 -0.51 4.01 3.87 2gagB1 HIS 32 H -0.07 -0.03 -0.18 -0.55 8.41 7.59 2gagB1 HIS 32 HA -0.32 0.21 0.44 -0.75 4.63 4.21 2gagB1 HIS 32 HB2 -0.16 -0.08 0.03 -0.04 3.26 3.01 2gagB1 HIS 32 HB3 -0.18 0.11 -0.08 -0.04 3.20 3.00 2gagB1 HIS 32 HD2 -0.36 -0.11 -0.24 -0.04 6.97 6.22 2gagB1 HIS 32 HE1 -2.54 -0.02 -0.10 -0.04 7.75 5.05 2gagB1 GLY 33 H -0.05 -0.03 -0.23 -0.55 8.43 7.57 2gagB1 GLY 33 HA2 -0.04 0.08 0.34 -0.51 4.01 3.88 2gagB1 GLY 33 HA3 -0.06 0.34 0.27 -0.51 4.01 4.05 2gagB1 LEU 34 H -0.12 0.37 -0.29 -0.55 8.37 7.78 2gagB1 LEU 34 HA -0.08 0.09 0.32 -0.75 4.35 3.93 2gagB1 LEU 34 HB2 -0.12 0.13 0.06 -0.04 1.64 1.67 2gagB1 LEU 34 HB3 -0.08 0.03 -0.15 -0.04 1.64 1.40 2gagB1 LEU 34 HG 0.01 0.04 -0.10 -0.04 1.64 1.54 2gagB1 LEU 34 HD13 -0.12 -0.02 -0.11 -0.04 0.93 0.65 2gagB1 LEU 34 HD23 -0.05 -0.00 -0.17 -0.04 0.89 0.63 2gagB1 ALA 35 H -0.41 0.46 -0.17 -0.55 8.40 7.73 2gagB1 ALA 35 HA -0.83 0.07 0.41 -0.75 4.34 3.24 2gagB1 ALA 35 HB3 -0.76 -0.00 0.08 -0.04 1.41 0.69 2gagB1 THR 36 H -0.13 0.42 -0.36 -0.55 8.28 7.67 2gagB1 THR 36 HA 0.05 0.10 0.41 -0.75 4.39 4.20 2gagB1 THR 36 HB -0.04 0.11 0.06 -0.04 4.32 4.41 2gagB1 THR 36 HG23 -0.04 -0.01 -0.25 -0.04 1.22 0.87 2gagB1 ALA 37 H -0.03 0.46 -0.22 -0.55 8.40 8.06 2gagB1 ALA 37 HA -0.01 0.04 0.31 -0.75 4.34 3.93 2gagB1 ALA 37 HB3 -0.01 0.02 -0.04 -0.04 1.41 1.34 2gagB1 TYR 38 H 0.08 0.45 -0.28 -0.55 8.29 7.99 2gagB1 TYR 38 HA -0.04 0.06 0.40 -0.75 4.56 4.23 2gagB1 TYR 38 HB2 0.05 0.05 0.11 -0.04 3.06 3.23 2gagB1 TYR 38 HB3 -0.18 0.07 0.21 -0.04 2.98 3.04 2gagB1 TYR 38 HD2 -0.78 -0.00 -0.08 -0.04 7.15 6.25 2gagB1 TYR 38 HE2 -0.41 0.03 -0.09 -0.04 6.85 6.34 2gagB1 PHE 39 H 0.08 0.68 -0.05 -0.55 8.34 8.50 2gagB1 PHE 39 HA -0.25 -0.00 0.36 -0.75 4.62 3.97 2gagB1 PHE 39 HB2 -0.01 0.14 -0.10 -0.04 3.15 3.14 2gagB1 PHE 39 HB3 -0.00 -0.02 -0.05 -0.04 3.06 2.94 2gagB1 PHE 39 HD2 0.05 0.01 -0.15 -0.04 7.28 7.16 2gagB1 PHE 39 HE2 0.11 -0.03 -0.01 -0.04 7.38 7.41 2gagB1 PHE 39 HZ 0.13 -0.03 -0.05 -0.04 7.32 7.33 2gagB1 LEU 40 H 0.04 0.46 -0.47 -0.55 8.37 7.86 2gagB1 LEU 40 HA 0.10 -0.02 0.37 -0.75 4.35 4.06 2gagB1 LEU 40 HB2 -0.00 0.15 0.15 -0.04 1.64 1.89 2gagB1 LEU 40 HB3 -0.01 0.09 -0.07 -0.04 1.64 1.61 2gagB1 LEU 40 HG -0.05 0.03 -0.03 -0.04 1.64 1.54 2gagB1 LEU 40 HD13 -0.04 -0.04 -0.20 -0.04 0.93 0.61 2gagB1 LEU 40 HD23 -0.16 -0.02 -0.03 -0.04 0.89 0.64 2gagB1 ALA 41 H -0.06 0.43 -0.17 -0.55 8.40 8.05 2gagB1 ALA 41 HA -0.02 -0.00 0.38 -0.75 4.34 3.94 2gagB1 ALA 41 HB3 -0.05 0.03 0.09 -0.04 1.41 1.44 2gagB1 LYS 42 H -0.32 0.68 0.09 -0.55 8.42 8.32 2gagB1 LYS 42 HA -0.15 0.07 0.39 -0.75 4.32 3.89 2gagB1 LYS 42 HB2 -0.89 0.07 0.05 -0.04 1.87 1.06 2gagB1 LYS 42 HB3 -0.45 -0.06 -0.01 -0.04 1.79 1.23 2gagB1 LYS 42 HG2 -0.13 0.02 0.04 -0.04 1.46 1.35 2gagB1 LYS 42 HG3 -0.20 -0.03 -0.04 -0.04 1.46 1.14 2gagB1 LYS 42 HD2 0.03 -0.05 -0.15 -0.04 1.69 1.48 2gagB1 LYS 42 HD3 -0.05 0.06 -0.18 -0.04 1.68 1.47 2gagB1 LYS 42 HE2 0.01 0.02 0.02 -0.04 2.99 3.00 2gagB1 LYS 42 HE3 0.06 -0.02 -0.02 -0.04 2.99 2.97 2gagB1 ASN 43 H -0.06 0.47 -0.22 -0.55 8.53 8.18 2gagB1 ASN 43 HA -0.12 0.22 1.02 -0.75 4.76 5.13 2gagB1 ASN 43 HB2 -0.21 0.17 0.04 -0.04 2.88 2.84 2gagB1 ASN 43 HB3 -0.43 -0.06 0.05 -0.04 2.79 2.31 2gagB1 ASN 43 HD21 0.41 -0.05 -0.04 -0.04 7.03 7.30 2gagB1 ASN 43 HD22 -0.06 -0.01 -0.02 -0.04 7.74 7.61 2gagB1 HIS 44 H -0.00 0.27 -0.17 -0.55 8.41 7.96 2gagB1 HIS 44 HA -0.05 0.22 1.00 -0.75 4.63 5.05 2gagB1 HIS 44 HB2 -0.07 0.12 0.12 -0.04 3.26 3.39 2gagB1 HIS 44 HB3 -0.08 -0.04 0.15 -0.04 3.20 3.19 2gagB1 HIS 44 HD2 -0.17 0.00 -0.04 -0.04 6.97 6.72 2gagB1 HIS 44 HE1 -0.21 -0.05 -0.20 -0.04 7.75 7.24 2gagB1 GLY 45 H -0.01 0.26 -0.07 -0.55 8.43 8.06 2gagB1 GLY 45 HA2 -0.00 0.10 0.32 -0.51 4.01 3.92 2gagB1 GLY 45 HA3 0.00 -0.01 0.34 -0.51 4.01 3.83 2gagB1 ILE 46 H 0.03 0.47 -0.35 -0.55 8.25 7.85 2gagB1 ILE 46 HA 0.02 0.06 0.78 -0.75 4.18 4.28 2gagB1 ILE 46 HB -0.00 -0.00 -0.03 -0.04 1.89 1.82 2gagB1 ILE 46 HG12 -0.00 -0.02 -0.07 -0.04 1.49 1.36 2gagB1 ILE 46 HG13 0.02 0.27 -0.23 -0.04 1.21 1.23 2gagB1 ILE 46 HG23 0.00 -0.03 -0.22 -0.04 0.93 0.65 2gagB1 ILE 46 HD13 -0.08 -0.01 -0.04 -0.04 0.88 0.71 2gagB1 THR 47 H 0.03 0.11 0.06 -0.55 8.28 7.92 2gagB1 THR 47 HA 0.03 0.21 0.82 -0.75 4.39 4.70 2gagB1 THR 47 HB 0.04 0.25 0.10 -0.04 4.32 4.66 2gagB1 THR 47 HG23 0.01 -0.02 -0.20 -0.04 1.22 0.97 2gagB1 ASN 48 H 0.05 0.02 0.06 -0.55 8.53 8.11 2gagB1 ASN 48 HA 0.13 0.22 0.59 -0.75 4.76 4.95 2gagB1 ASN 48 HB2 0.04 0.07 0.17 -0.04 2.88 3.12 2gagB1 ASN 48 HB3 0.06 -0.06 0.29 -0.04 2.79 3.04 2gagB1 ASN 48 HD21 -0.03 0.08 -0.05 -0.04 7.03 6.99 2gagB1 ASN 48 HD22 0.03 0.04 0.05 -0.04 7.74 7.82 2gagB1 VAL 49 H 0.12 0.74 0.08 -0.55 8.24 8.63 2gagB1 VAL 49 HA 0.05 0.21 0.98 -0.75 4.13 4.62 2gagB1 VAL 49 HB 0.01 0.06 -0.15 -0.04 2.12 2.00 2gagB1 VAL 49 HG13 -0.05 -0.01 -0.26 -0.04 0.97 0.61 2gagB1 VAL 49 HG23 0.02 -0.04 -0.52 -0.04 0.95 0.36 2gagB1 ALA 50 H -0.25 0.49 0.31 -0.55 8.40 8.40 2gagB1 ALA 50 HA -0.34 0.38 1.07 -0.75 4.34 4.69 2gagB1 ALA 50 HB3 -1.21 -0.01 -0.05 -0.04 1.41 0.10 2gagB1 VAL 51 H -0.17 0.79 0.34 -0.55 8.24 8.65 2gagB1 VAL 51 HA -0.11 0.19 0.95 -0.75 4.13 4.40 2gagB1 VAL 51 HB -0.13 -0.02 0.13 -0.04 2.12 2.05 2gagB1 VAL 51 HG13 -0.12 -0.02 -0.32 -0.04 0.97 0.47 2gagB1 VAL 51 HG23 -0.08 0.01 -0.20 -0.04 0.95 0.64 2gagB1 LEU 52 H -0.10 0.72 0.28 -0.55 8.37 8.74 2gagB1 LEU 52 HA -0.10 0.34 0.93 -0.75 4.35 4.77 2gagB1 LEU 52 HB2 -0.07 -0.16 0.11 -0.04 1.64 1.48 2gagB1 LEU 52 HB3 -0.08 0.08 -0.05 -0.04 1.64 1.55 2gagB1 LEU 52 HG -0.11 0.03 -0.20 -0.04 1.64 1.32 2gagB1 LEU 52 HD13 -0.07 -0.01 -0.19 -0.04 0.93 0.62 2gagB1 LEU 52 HD23 -0.11 0.03 -0.27 -0.04 0.89 0.50 2gagB1 GLU 53 H -0.09 0.84 0.34 -0.55 8.60 9.14 2gagB1 GLU 53 HA -0.11 -0.12 0.88 -0.75 4.29 4.19 2gagB1 GLU 53 HB2 -0.13 -0.07 -0.14 -0.04 2.09 1.71 2gagB1 GLU 53 HB3 -0.11 0.20 0.01 -0.04 1.99 2.04 2gagB1 GLU 53 HG2 -0.13 0.01 -0.45 -0.04 2.34 1.72 2gagB1 GLU 53 HG3 -0.10 0.13 -0.56 -0.04 2.34 1.77 2gagB1 LYS 54 H -0.12 0.03 0.09 -0.55 8.42 7.87 2gagB1 LYS 54 HA -0.06 0.08 -0.16 -0.75 4.32 3.42 2gagB1 LYS 54 HB2 -0.08 0.07 -0.04 -0.04 1.87 1.77 2gagB1 LYS 54 HB3 -0.11 -0.01 0.05 -0.04 1.79 1.68 2gagB1 LYS 54 HG2 -0.19 -0.14 0.06 -0.04 1.46 1.15 2gagB1 LYS 54 HG3 -0.14 0.05 -0.17 -0.04 1.46 1.17 2gagB1 LYS 54 HD2 -0.15 0.07 -0.04 -0.04 1.69 1.53 2gagB1 LYS 54 HD3 -0.23 0.00 0.01 -0.04 1.68 1.41 2gagB1 LYS 54 HE2 -0.80 0.03 -0.01 -0.04 2.99 2.16 2gagB1 LYS 54 HE3 -0.51 -0.10 -0.00 -0.04 2.99 2.34 2gagB1 GLY 55 H -0.12 -0.06 -0.27 -0.55 8.43 7.43 2gagB1 GLY 55 HA2 0.04 0.31 0.89 -0.51 4.01 4.75 2gagB1 GLY 55 HA3 -0.04 -0.01 0.32 -0.51 4.01 3.78 2gagB1 TRP 56 H -0.08 0.16 0.10 -0.55 7.97 7.60 2gagB1 TRP 56 HA 0.00 0.20 0.82 -0.75 4.62 4.89 2gagB1 TRP 56 HB2 0.07 0.11 0.01 -0.04 3.23 3.38 2gagB1 TRP 56 HB3 0.04 0.06 0.04 -0.04 3.23 3.33 2gagB1 TRP 56 HD1 0.01 -0.02 0.06 -0.04 7.22 7.23 2gagB1 TRP 56 HE1 0.02 0.04 0.03 -0.04 10.20 10.25 2gagB1 TRP 56 HE3 0.13 0.17 -0.24 -0.04 7.59 7.61 2gagB1 TRP 56 HZ2 -0.01 0.05 0.06 -0.04 7.44 7.50 2gagB1 TRP 56 HZ3 0.10 0.06 -0.11 -0.04 7.13 7.14 2gagB1 TRP 56 HH2 -0.04 0.05 0.03 -0.04 7.19 7.20 2gagB1 LEU 57 H 0.14 0.21 0.09 -0.55 8.37 8.26 2gagB1 LEU 57 HA -0.12 -0.09 0.35 -0.75 4.35 3.73 2gagB1 LEU 57 HB2 -0.29 0.04 0.08 -0.04 1.64 1.44 2gagB1 LEU 57 HB3 -0.08 0.04 0.02 -0.04 1.64 1.58 2gagB1 LEU 57 HG -0.16 0.03 -0.12 -0.04 1.64 1.35 2gagB1 LEU 57 HD13 -0.27 -0.03 -0.02 -0.04 0.93 0.57 2gagB1 LEU 57 HD23 -1.00 0.02 -0.09 -0.04 0.89 -0.22 2gagB1 ALA 58 H -0.15 0.33 0.21 -0.55 8.40 8.25 2gagB1 ALA 58 HA -0.15 -0.22 0.37 -0.75 4.34 3.59 2gagB1 ALA 58 HB3 0.06 0.07 -0.03 -0.04 1.41 1.47 2gagB1 GLY 59 H -0.60 0.25 -0.19 -0.55 8.43 7.35 2gagB1 GLY 59 HA2 -1.44 0.23 0.61 -0.51 4.01 2.90 2gagB1 GLY 59 HA3 -2.68 0.06 0.25 -0.51 4.01 1.13 2gagB1 GLY 60 H -0.36 -0.10 -0.31 -0.55 8.43 7.10 2gagB1 GLY 60 HA2 -0.19 0.30 0.60 -0.51 4.01 4.21 2gagB1 GLY 60 HA3 -0.18 -0.12 0.37 -0.51 4.01 3.57 2gagB1 ASN 61 H -0.08 0.11 0.15 -0.55 8.53 8.15 2gagB1 ASN 61 HA -0.02 0.20 0.33 -0.75 4.76 4.52 2gagB1 ASN 61 HB2 -0.06 -0.09 0.09 -0.04 2.88 2.78 2gagB1 ASN 61 HB3 -0.01 0.08 0.00 -0.04 2.79 2.83 2gagB1 ASN 61 HD21 -0.00 0.62 -0.02 -0.04 7.03 7.58 2gagB1 ASN 61 HD22 -0.01 -0.08 0.06 -0.04 7.74 7.67 2gagB1 MET 62 H -0.13 -0.09 -0.38 -0.55 8.47 7.32 2gagB1 MET 62 HA -0.03 0.06 0.32 -0.75 4.52 4.10 2gagB1 MET 62 HB2 -0.10 -0.36 0.14 -0.04 2.15 1.79 2gagB1 MET 62 HB3 -0.14 0.20 -0.04 -0.04 2.03 2.01 2gagB1 MET 62 HG2 -0.04 -0.00 -0.01 -0.04 2.63 2.54 2gagB1 MET 62 HG3 -0.04 0.19 -0.06 -0.04 2.56 2.61 2gagB1 MET 62 HE3 0.20 0.09 0.01 -0.04 2.10 2.35 2gagB1 ALA 63 H -0.23 0.37 -0.59 -0.55 8.40 7.40 2gagB1 ALA 63 HA -0.67 0.07 0.68 -0.75 4.34 3.67 2gagB1 ALA 63 HB3 -0.10 0.13 0.09 -0.04 1.41 1.49 2gagB1 ARG 64 H -0.22 0.34 -0.37 -0.55 8.46 7.65 2gagB1 ARG 64 HA -0.11 0.26 0.84 -0.75 4.34 4.58 2gagB1 ARG 64 HB2 0.12 -0.16 -0.07 -0.04 1.90 1.74 2gagB1 ARG 64 HB3 0.48 0.01 -0.11 -0.04 1.80 2.13 2gagB1 ARG 64 HG2 -0.07 0.10 -0.23 -0.04 1.67 1.43 2gagB1 ARG 64 HG3 -0.11 -0.07 -0.40 -0.04 1.67 1.05 2gagB1 ARG 64 HD2 0.02 -0.35 -0.31 -0.04 3.22 2.54 2gagB1 ARG 64 HD3 0.14 0.28 0.07 -0.04 3.22 3.66 2gagB1 ASN 65 H -0.09 0.09 -0.00 -0.55 8.53 7.99 2gagB1 ASN 65 HA 0.13 0.15 0.45 -0.75 4.76 4.74 2gagB1 ASN 65 HB2 -0.03 -0.05 0.12 -0.04 2.88 2.88 2gagB1 ASN 65 HB3 0.00 0.00 0.05 -0.04 2.79 2.81 2gagB1 ASN 65 HD21 -0.36 0.07 0.07 -0.04 7.03 6.77 2gagB1 ASN 65 HD22 -0.09 0.06 0.04 -0.04 7.74 7.70 2gagB1 THR 66 H 0.05 0.14 0.09 -0.55 8.28 8.02 2gagB1 THR 66 HA 0.13 0.26 0.73 -0.75 4.39 4.76 2gagB1 THR 66 HB 0.13 0.09 0.08 -0.04 4.32 4.58 2gagB1 THR 66 HG23 0.18 0.01 -0.20 -0.04 1.22 1.17 2gagB1 THR 67 H -0.24 -0.05 -0.49 -0.55 8.28 6.95 2gagB1 THR 67 HA -0.73 -0.08 0.20 -0.75 4.39 3.03 2gagB1 THR 67 HB -0.12 0.03 0.34 -0.04 4.32 4.53 2gagB1 THR 67 HG23 -0.40 -0.05 -0.06 -0.04 1.22 0.67 2gagB1 ILE 68 H 0.01 -0.04 -0.42 -0.55 8.25 7.25 2gagB1 ILE 68 HA 0.00 0.31 0.64 -0.75 4.18 4.38 2gagB1 ILE 68 HB -0.03 -0.11 0.03 -0.04 1.89 1.74 2gagB1 ILE 68 HG12 0.01 0.08 -0.05 -0.04 1.49 1.49 2gagB1 ILE 68 HG13 0.01 0.13 -0.10 -0.04 1.21 1.21 2gagB1 ILE 68 HG23 -0.01 0.00 -0.24 -0.04 0.93 0.64 2gagB1 ILE 68 HD13 -0.02 -0.01 -0.09 -0.04 0.88 0.72 2gagB1 ILE 69 H -0.05 0.93 0.41 -0.55 8.25 9.00 2gagB1 ILE 69 HA -0.03 0.02 0.84 -0.75 4.18 4.25 2gagB1 ILE 69 HB -0.22 0.02 -0.11 -0.04 1.89 1.54 2gagB1 ILE 69 HG12 -0.81 -0.05 -0.17 -0.04 1.49 0.42 2gagB1 ILE 69 HG13 -0.11 0.02 -0.57 -0.04 1.21 0.51 2gagB1 ILE 69 HG23 -0.47 0.01 -0.13 -0.04 0.93 0.29 2gagB1 ILE 69 HD13 -1.06 -0.01 -0.28 -0.04 0.88 -0.52 2gagB1 ARG 70 H 0.06 0.35 0.19 -0.55 8.46 8.50 2gagB1 ARG 70 HA 0.00 0.09 0.42 -0.75 4.34 4.10 2gagB1 ARG 70 HB2 -0.02 -0.13 0.09 -0.04 1.90 1.80 2gagB1 ARG 70 HB3 -0.03 0.19 -0.16 -0.04 1.80 1.76 2gagB1 ARG 70 HG2 0.04 -0.04 -0.29 -0.04 1.67 1.34 2gagB1 ARG 70 HG3 0.03 -0.05 -0.34 -0.04 1.67 1.27 2gagB1 ARG 70 HD2 -0.05 0.00 -0.16 -0.04 3.22 2.98 2gagB1 ARG 70 HD3 -0.02 0.03 -0.24 -0.04 3.22 2.95 2gagB1 SER 71 H 0.06 0.13 0.07 -0.55 8.46 8.16 2gagB1 SER 71 HA 0.18 0.16 0.56 -0.75 4.49 4.64 2gagB1 SER 71 HB2 0.21 -0.02 -0.09 -0.04 3.95 4.00 2gagB1 SER 71 HB3 0.19 0.17 -0.41 -0.04 3.93 3.83 2gagB1 ASN 72 H 0.05 0.06 -0.05 -0.55 8.53 8.05 2gagB1 ASN 72 HA 0.09 0.22 0.52 -0.75 4.76 4.83 2gagB1 ASN 72 HB2 0.01 0.03 0.01 -0.04 2.88 2.89 2gagB1 ASN 72 HB3 0.01 0.03 0.02 -0.04 2.79 2.80 2gagB1 ASN 72 HD21 -0.03 0.03 -0.09 -0.04 7.03 6.91 2gagB1 ASN 72 HD22 0.01 -0.02 -0.06 -0.04 7.74 7.63 2gagB1 TYR 73 H 0.29 0.50 -0.01 -0.55 8.29 8.52 2gagB1 TYR 73 HA 0.04 0.14 0.79 -0.75 4.56 4.77 2gagB1 TYR 73 HB2 0.14 0.08 -0.21 -0.04 3.06 3.03 2gagB1 TYR 73 HB3 0.17 -0.16 -0.06 -0.04 2.98 2.89 2gagB1 TYR 73 HD2 -0.10 -0.11 -0.38 -0.04 7.15 6.52 2gagB1 TYR 73 HE2 -0.30 0.02 -0.21 -0.04 6.85 6.31 2gagB1 LEU 74 H 0.26 0.03 0.09 -0.55 8.37 8.21 2gagB1 LEU 74 HA 0.11 0.23 0.48 -0.75 4.35 4.42 2gagB1 LEU 74 HB2 0.12 -0.01 0.06 -0.04 1.64 1.77 2gagB1 LEU 74 HB3 0.35 -0.05 0.13 -0.04 1.64 2.03 2gagB1 LEU 74 HG -0.14 -0.00 -0.36 -0.04 1.64 1.10 2gagB1 LEU 74 HD13 -0.03 0.02 -0.06 -0.04 0.93 0.82 2gagB1 LEU 74 HD23 0.10 0.01 -0.02 -0.04 0.89 0.93 2gagB1 TRP 75 H 0.61 -0.00 -0.03 -0.55 7.97 8.00 2gagB1 TRP 75 HA 0.05 0.20 0.56 -0.75 4.62 4.68 2gagB1 TRP 75 HB2 0.11 -0.06 0.03 -0.04 3.23 3.27 2gagB1 TRP 75 HB3 0.03 -0.06 0.03 -0.04 3.23 3.19 2gagB1 TRP 75 HD1 0.08 -0.13 -0.05 -0.04 7.22 7.08 2gagB1 TRP 75 HE1 0.04 0.14 0.07 -0.04 10.20 10.41 2gagB1 TRP 75 HE3 -0.04 -0.08 0.04 -0.04 7.59 7.48 2gagB1 TRP 75 HZ2 0.02 -0.01 0.03 -0.04 7.44 7.44 2gagB1 TRP 75 HZ3 -0.03 0.04 0.04 -0.04 7.13 7.14 2gagB1 TRP 75 HH2 0.00 0.04 0.05 -0.04 7.19 7.24 2gagB1 ASP 76 H 0.09 0.20 0.17 -0.55 8.40 8.31 2gagB1 ASP 76 HA 0.10 0.20 0.37 -0.75 4.63 4.54 2gagB1 ASP 76 HB2 0.07 -0.06 0.11 -0.04 2.71 2.79 2gagB1 ASP 76 HB3 0.05 0.07 0.03 -0.04 2.70 2.82 2gagB1 GLU 77 H 0.22 0.06 -0.17 -0.55 8.60 8.17 2gagB1 GLU 77 HA 0.09 0.14 0.42 -0.75 4.29 4.19 2gagB1 GLU 77 HB2 -0.03 -0.06 -0.01 -0.04 2.09 1.95 2gagB1 GLU 77 HB3 -0.29 0.09 -0.02 -0.04 1.99 1.72 2gagB1 GLU 77 HG2 -0.18 0.07 0.00 -0.04 2.34 2.20 2gagB1 GLU 77 HG3 -0.01 0.03 0.00 -0.04 2.34 2.32 2gagB1 SER 78 H 0.33 0.05 -0.36 -0.55 8.46 7.94 2gagB1 SER 78 HA 0.32 0.07 0.41 -0.75 4.49 4.53 2gagB1 SER 78 HB2 0.40 0.10 -0.06 -0.04 3.95 4.35 2gagB1 SER 78 HB3 0.30 0.01 -0.06 -0.04 3.93 4.14 2gagB1 ALA 79 H 0.25 0.54 -0.23 -0.55 8.40 8.41 2gagB1 ALA 79 HA 0.23 0.04 0.35 -0.75 4.34 4.21 2gagB1 ALA 79 HB3 0.14 0.09 0.06 -0.04 1.41 1.66 2gagB1 GLY 80 H 0.14 0.45 -0.25 -0.55 8.43 8.22 2gagB1 GLY 80 HA2 0.07 0.05 0.33 -0.51 4.01 3.96 2gagB1 GLY 80 HA3 0.09 0.05 0.33 -0.51 4.01 3.96 2gagB1 ILE 81 H 0.10 0.48 -0.04 -0.55 8.25 8.24 2gagB1 ILE 81 HA -0.04 0.00 0.46 -0.75 4.18 3.84 2gagB1 ILE 81 HB 0.04 0.18 0.11 -0.04 1.89 2.18 2gagB1 ILE 81 HG12 -0.14 -0.08 -0.13 -0.04 1.49 1.10 2gagB1 ILE 81 HG13 -0.07 -0.05 -0.02 -0.04 1.21 1.03 2gagB1 ILE 81 HG23 -0.58 0.02 0.03 -0.04 0.93 0.36 2gagB1 ILE 81 HD13 -0.24 0.02 -0.15 -0.04 0.88 0.47 2gagB1 TYR 82 H 0.07 0.74 -0.02 -0.55 8.29 8.53 2gagB1 TYR 82 HA 0.04 -0.00 0.53 -0.75 4.56 4.37 2gagB1 TYR 82 HB2 0.01 0.15 0.09 -0.04 3.06 3.27 2gagB1 TYR 82 HB3 0.07 0.02 0.09 -0.04 2.98 3.13 2gagB1 TYR 82 HD2 -0.14 0.08 -0.07 -0.04 7.15 6.97 2gagB1 TYR 82 HE2 -0.26 -0.00 -0.03 -0.04 6.85 6.51 2gagB1 GLU 83 H 0.14 0.77 -0.02 -0.55 8.60 8.95 2gagB1 GLU 83 HA 0.12 -0.03 0.52 -0.75 4.29 4.15 2gagB1 GLU 83 HB2 0.11 -0.01 0.13 -0.04 2.09 2.27 2gagB1 GLU 83 HB3 0.07 0.19 0.15 -0.04 1.99 2.36 2gagB1 GLU 83 HG2 0.06 0.24 0.03 -0.04 2.34 2.62 2gagB1 GLU 83 HG3 0.04 -0.07 -0.12 -0.04 2.34 2.14 2gagB1 LYS 84 H 0.01 0.52 -0.16 -0.55 8.42 8.24 2gagB1 LYS 84 HA -0.10 0.04 0.43 -0.75 4.32 3.93 2gagB1 LYS 84 HB2 -0.11 0.07 0.14 -0.04 1.87 1.93 2gagB1 LYS 84 HB3 -0.13 0.10 0.21 -0.04 1.79 1.93 2gagB1 LYS 84 HG2 -0.44 -0.06 -0.02 -0.04 1.46 0.90 2gagB1 LYS 84 HG3 -0.46 -0.05 -0.25 -0.04 1.46 0.66 2gagB1 LYS 84 HD2 -0.31 -0.03 0.08 -0.04 1.69 1.39 2gagB1 LYS 84 HD3 -0.29 0.02 0.02 -0.04 1.68 1.39 2gagB1 LYS 84 HE2 -1.59 -0.02 -0.04 -0.04 2.99 1.29 2gagB1 LYS 84 HE3 -1.21 -0.03 -0.07 -0.04 2.99 1.65 2gagB1 SER 85 H -0.04 0.46 -0.25 -0.55 8.46 8.09 2gagB1 SER 85 HA -0.18 -0.10 0.31 -0.75 4.49 3.77 2gagB1 SER 85 HB2 -0.06 0.12 0.25 -0.04 3.95 4.22 2gagB1 SER 85 HB3 0.16 0.24 0.18 -0.04 3.93 4.47 2gagB1 LEU 86 H 0.16 0.56 -0.18 -0.55 8.37 8.36 2gagB1 LEU 86 HA 0.49 -0.01 0.41 -0.75 4.35 4.49 2gagB1 LEU 86 HB2 0.20 0.02 -0.01 -0.04 1.64 1.81 2gagB1 LEU 86 HB3 0.14 0.09 0.12 -0.04 1.64 1.95 2gagB1 LEU 86 HG 0.15 0.02 -0.17 -0.04 1.64 1.60 2gagB1 LEU 86 HD13 0.21 0.02 -0.03 -0.04 0.93 1.08 2gagB1 LEU 86 HD23 0.07 -0.03 -0.19 -0.04 0.89 0.70 2gagB1 LYS 87 H 0.05 0.67 -0.15 -0.55 8.42 8.44 2gagB1 LYS 87 HA 0.08 0.01 0.41 -0.75 4.32 4.06 2gagB1 LYS 87 HB2 -0.04 0.09 0.17 -0.04 1.87 2.05 2gagB1 LYS 87 HB3 -0.00 -0.06 0.03 -0.04 1.79 1.72 2gagB1 LYS 87 HG2 0.04 -0.06 0.04 -0.04 1.46 1.44 2gagB1 LYS 87 HG3 0.02 0.27 0.07 -0.04 1.46 1.78 2gagB1 LYS 87 HD2 -0.02 -0.03 0.00 -0.04 1.69 1.60 2gagB1 LYS 87 HD3 0.01 -0.04 0.01 -0.04 1.68 1.62 2gagB1 LYS 87 HE2 0.00 -0.00 -0.07 -0.04 2.99 2.88 2gagB1 LYS 87 HE3 0.01 -0.04 -0.02 -0.04 2.99 2.90 2gagB1 LEU 88 H -0.06 0.57 -0.14 -0.55 8.37 8.19 2gagB1 LEU 88 HA -0.02 0.02 0.40 -0.75 4.35 3.99 2gagB1 LEU 88 HB2 -0.20 0.14 0.14 -0.04 1.64 1.67 2gagB1 LEU 88 HB3 -0.06 -0.08 -0.03 -0.04 1.64 1.43 2gagB1 LEU 88 HG -0.29 0.16 -0.01 -0.04 1.64 1.46 2gagB1 LEU 88 HD13 -0.47 -0.05 -0.23 -0.04 0.93 0.14 2gagB1 LEU 88 HD23 -0.07 -0.01 -0.04 -0.04 0.89 0.73 2gagB1 TRP 89 H 0.05 0.59 -0.10 -0.55 7.97 7.96 2gagB1 TRP 89 HA -0.20 -0.07 0.38 -0.75 4.62 3.97 2gagB1 TRP 89 HB2 -0.10 0.21 0.18 -0.04 3.23 3.48 2gagB1 TRP 89 HB3 -0.74 -0.03 -0.09 -0.04 3.23 2.33 2gagB1 TRP 89 HD1 -0.04 -0.00 -0.27 -0.04 7.22 6.87 2gagB1 TRP 89 HE1 -0.16 0.42 0.14 -0.04 10.20 10.56 2gagB1 TRP 89 HE3 -0.31 0.01 -0.01 -0.04 7.59 7.24 2gagB1 TRP 89 HZ2 -0.81 0.20 -0.02 -0.04 7.44 6.77 2gagB1 TRP 89 HZ3 -0.71 -0.03 -0.08 -0.04 7.13 6.27 2gagB1 TRP 89 HH2 -0.70 -0.08 -0.10 -0.04 7.19 6.26 2gagB1 GLU 90 H 0.15 0.52 -0.23 -0.55 8.60 8.49 2gagB1 GLU 90 HA 0.28 -0.01 0.41 -0.75 4.29 4.22 2gagB1 GLU 90 HB2 0.12 0.18 0.15 -0.04 2.09 2.50 2gagB1 GLU 90 HB3 0.16 -0.07 0.08 -0.04 1.99 2.12 2gagB1 GLU 90 HG2 0.41 -0.05 0.04 -0.04 2.34 2.70 2gagB1 GLU 90 HG3 0.29 0.21 0.09 -0.04 2.34 2.89 2gagB1 GLN 91 H 0.04 0.43 -0.36 -0.55 8.47 8.03 2gagB1 GLN 91 HA 0.04 0.13 0.89 -0.75 4.36 4.67 2gagB1 GLN 91 HB2 0.04 0.04 0.06 -0.04 2.15 2.25 2gagB1 GLN 91 HB3 0.04 -0.08 0.11 -0.04 2.02 2.05 2gagB1 GLN 91 HG2 0.04 -0.04 -0.07 -0.04 2.40 2.29 2gagB1 GLN 91 HG3 0.04 0.30 0.04 -0.04 2.39 2.73 2gagB1 GLN 91 HE21 0.02 -0.03 -0.04 -0.04 6.97 6.87 2gagB1 GLN 91 HE22 0.03 -0.01 -0.03 -0.04 7.69 7.64 2gagB1 LEU 92 H -0.00 0.45 0.00 -0.55 8.37 8.28 2gagB1 LEU 92 HA -0.04 -0.03 0.41 -0.75 4.35 3.94 2gagB1 LEU 92 HB2 0.05 0.12 0.14 -0.04 1.64 1.91 2gagB1 LEU 92 HB3 -0.12 -0.07 -0.02 -0.04 1.64 1.39 2gagB1 LEU 92 HG -0.05 0.21 -0.04 -0.04 1.64 1.71 2gagB1 LEU 92 HD13 -0.32 -0.04 -0.17 -0.04 0.93 0.36 2gagB1 LEU 92 HD23 -0.29 -0.02 -0.05 -0.04 0.89 0.49 2gagB1 PRO 93 HA -0.33 0.18 0.49 -0.51 4.44 4.28 2gagB1 PRO 93 HB2 -0.10 0.04 0.00 -0.04 2.28 2.18 2gagB1 PRO 93 HB3 -0.34 -0.04 0.12 -0.04 2.02 1.72 2gagB1 PRO 93 HG2 -0.02 0.08 0.06 -0.04 2.03 2.10 2gagB1 PRO 93 HG3 -0.72 -0.09 0.08 -0.04 2.03 1.26 2gagB1 PRO 93 HD2 -0.02 0.20 -0.27 -0.04 3.68 3.55 2gagB1 PRO 93 HD3 -0.02 0.42 0.10 -0.04 3.65 4.11 2gagB1 GLU 94 H -0.02 0.27 -0.32 -0.55 8.60 7.99 2gagB1 GLU 94 HA -0.01 0.06 0.53 -0.75 4.29 4.11 2gagB1 GLU 94 HB2 0.01 -0.02 0.09 -0.04 2.09 2.12 2gagB1 GLU 94 HB3 0.02 0.15 0.17 -0.04 1.99 2.29 2gagB1 GLU 94 HG2 0.02 0.03 -0.20 -0.04 2.34 2.15 2gagB1 GLU 94 HG3 0.01 -0.03 0.03 -0.04 2.34 2.30 2gagB1 ASP 95 H 0.01 0.54 0.10 -0.55 8.40 8.50 2gagB1 ASP 95 HA 0.04 0.04 0.36 -0.75 4.63 4.31 2gagB1 ASP 95 HB2 -0.01 -0.03 0.03 -0.04 2.71 2.67 2gagB1 ASP 95 HB3 0.09 -0.01 0.00 -0.04 2.70 2.74 2gagB1 LEU 96 H -0.04 0.55 -0.29 -0.55 8.37 8.05 2gagB1 LEU 96 HA -0.04 0.15 0.73 -0.75 4.35 4.43 2gagB1 LEU 96 HB2 0.00 0.04 -0.01 -0.04 1.64 1.63 2gagB1 LEU 96 HB3 -0.12 0.02 0.06 -0.04 1.64 1.55 2gagB1 LEU 96 HG -0.35 0.01 -0.01 -0.04 1.64 1.25 2gagB1 LEU 96 HD13 -0.98 -0.05 -0.20 -0.04 0.93 -0.34 2gagB1 LEU 96 HD23 -0.85 0.02 -0.14 -0.04 0.89 -0.12 2gagB1 GLU 97 H 0.02 0.28 -0.51 -0.55 8.60 7.85 2gagB1 GLU 97 HA 0.02 0.01 0.37 -0.75 4.29 3.93 2gagB1 GLU 97 HB2 0.05 0.10 0.03 -0.04 2.09 2.23 2gagB1 GLU 97 HB3 0.02 -0.11 0.18 -0.04 1.99 2.04 2gagB1 GLU 97 HG2 0.02 0.04 0.04 -0.04 2.34 2.40 2gagB1 GLU 97 HG3 0.04 0.08 -0.28 -0.04 2.34 2.14 2gagB1 TYR 98 H 0.08 0.50 -0.04 -0.55 8.29 8.27 2gagB1 TYR 98 HA 0.04 0.09 0.74 -0.75 4.56 4.67 2gagB1 TYR 98 HB2 0.08 0.31 -0.36 -0.04 3.06 3.05 2gagB1 TYR 98 HB3 0.20 -0.14 -0.05 -0.04 2.98 2.95 2gagB1 TYR 98 HD2 0.16 0.02 -0.32 -0.04 7.15 6.96 2gagB1 TYR 98 HE2 0.25 0.00 -0.12 -0.04 6.85 6.93 2gagB1 ASP 99 H 0.07 0.24 0.05 -0.55 8.40 8.22 2gagB1 ASP 99 HA -0.13 0.11 0.73 -0.75 4.63 4.58 2gagB1 ASP 99 HB2 -0.02 0.06 0.10 -0.04 2.71 2.81 2gagB1 ASP 99 HB3 0.03 0.06 0.23 -0.04 2.70 2.97 2gagB1 PHE 100 H -0.63 0.34 0.02 -0.55 8.34 7.53 2gagB1 PHE 100 HA 0.34 0.20 0.65 -0.75 4.62 5.07 2gagB1 PHE 100 HB2 0.11 -0.06 0.03 -0.04 3.15 3.19 2gagB1 PHE 100 HB3 -0.05 0.10 -0.29 -0.04 3.06 2.78 2gagB1 PHE 100 HD2 0.04 -0.02 -0.16 -0.04 7.28 7.10 2gagB1 PHE 100 HE2 -0.03 0.05 -0.15 -0.04 7.38 7.21 2gagB1 PHE 100 HZ -0.06 0.04 -0.06 -0.04 7.32 7.20 2gagB1 LEU 101 H 0.09 0.16 -0.72 -0.55 8.37 7.36 2gagB1 LEU 101 HA -0.00 0.12 0.21 -0.75 4.35 3.92 2gagB1 LEU 101 HB2 0.11 -0.05 0.00 -0.04 1.64 1.66 2gagB1 LEU 101 HB3 -0.00 0.02 0.13 -0.04 1.64 1.74 2gagB1 LEU 101 HG 0.25 0.02 -0.22 -0.04 1.64 1.65 2gagB1 LEU 101 HD13 0.16 -0.02 -0.03 -0.04 0.93 1.00 2gagB1 LEU 101 HD23 -0.14 0.03 0.01 -0.04 0.89 0.75 2gagB1 PHE 102 H 0.13 -0.02 -0.17 -0.55 8.34 7.72 2gagB1 PHE 102 HA 0.09 0.14 0.57 -0.75 4.62 4.66 2gagB1 PHE 102 HB2 0.21 -0.06 0.05 -0.04 3.15 3.31 2gagB1 PHE 102 HB3 -0.07 -0.03 0.12 -0.04 3.06 3.05 2gagB1 PHE 102 HD2 -0.02 0.01 -0.05 -0.04 7.28 7.18 2gagB1 PHE 102 HE2 -0.12 -0.03 -0.13 -0.04 7.38 7.06 2gagB1 PHE 102 HZ 0.05 0.04 -0.13 -0.04 7.32 7.24 2gagB1 SER 103 H -0.19 0.79 0.39 -0.55 8.46 8.91 2gagB1 SER 103 HA -0.28 0.13 0.89 -0.75 4.49 4.48 2gagB1 SER 103 HB2 -0.09 0.04 -0.13 -0.04 3.95 3.73 2gagB1 SER 103 HB3 -0.10 -0.08 0.17 -0.04 3.93 3.88 2gagB1 GLN 104 H -0.41 0.19 0.03 -0.55 8.47 7.73 2gagB1 GLN 104 HA -0.33 0.19 0.64 -0.75 4.36 4.11 2gagB1 GLN 104 HB2 -0.24 -0.06 0.22 -0.04 2.15 2.04 2gagB1 GLN 104 HB3 -0.19 0.07 0.14 -0.04 2.02 2.00 2gagB1 GLN 104 HG2 -0.43 0.12 -0.11 -0.04 2.40 1.94 2gagB1 GLN 104 HG3 -1.09 -0.11 -0.11 -0.04 2.39 1.04 2gagB1 GLN 104 HE21 0.12 -0.10 0.04 -0.04 6.97 6.99 2gagB1 GLN 104 HE22 0.06 0.45 0.13 -0.04 7.69 8.29 2gagB1 ARG 105 H -0.16 0.25 0.19 -0.55 8.46 8.19 2gagB1 ARG 105 HA -0.02 0.11 0.79 -0.75 4.34 4.46 2gagB1 ARG 105 HB2 0.01 0.31 0.37 -0.04 1.90 2.54 2gagB1 ARG 105 HB3 -0.05 -0.10 0.05 -0.04 1.80 1.67 2gagB1 ARG 105 HG2 -0.10 -0.03 0.16 -0.04 1.67 1.66 2gagB1 ARG 105 HG3 -0.05 0.03 -0.07 -0.04 1.67 1.54 2gagB1 ARG 105 HD2 -0.08 -0.11 -0.14 -0.04 3.22 2.86 2gagB1 ARG 105 HD3 -0.07 0.15 -0.17 -0.04 3.22 3.08 2gagB1 GLY 106 H -0.20 0.65 -0.05 -0.55 8.43 8.29 2gagB1 GLY 106 HA2 -0.55 0.12 0.37 -0.51 4.01 3.43 2gagB1 GLY 106 HA3 -0.77 0.03 0.43 -0.51 4.01 3.19 2gagB1 VAL 107 H -0.64 0.20 0.20 -0.55 8.24 7.45 2gagB1 VAL 107 HA 0.06 0.29 0.89 -0.75 4.13 4.61 2gagB1 VAL 107 HB -0.07 0.04 -0.12 -0.04 2.12 1.94 2gagB1 VAL 107 HG13 -0.10 -0.03 0.00 -0.04 0.97 0.80 2gagB1 VAL 107 HG23 0.04 -0.00 -0.25 -0.04 0.95 0.70 2gagB1 LEU 108 H 0.23 0.83 0.35 -0.55 8.37 9.23 2gagB1 LEU 108 HA 0.31 0.33 1.00 -0.75 4.35 5.23 2gagB1 LEU 108 HB2 0.22 0.03 0.25 -0.04 1.64 2.09 2gagB1 LEU 108 HB3 0.12 -0.07 0.00 -0.04 1.64 1.66 2gagB1 LEU 108 HG 0.49 0.00 -0.15 -0.04 1.64 1.94 2gagB1 LEU 108 HD13 0.05 0.00 -0.13 -0.04 0.93 0.82 2gagB1 LEU 108 HD23 0.01 0.00 -0.08 -0.04 0.89 0.78 2gagB1 ASN 109 H 0.13 0.45 0.20 -0.55 8.53 8.77 2gagB1 ASN 109 HA 0.13 0.27 0.92 -0.75 4.76 5.33 2gagB1 ASN 109 HB2 0.10 -0.11 0.20 -0.04 2.88 3.03 2gagB1 ASN 109 HB3 0.10 -0.01 0.05 -0.04 2.79 2.89 2gagB1 ASN 109 HD21 0.02 0.03 -0.12 -0.04 7.03 6.92 2gagB1 ASN 109 HD22 0.07 -0.02 -0.05 -0.04 7.74 7.69 2gagB1 LEU 110 H 0.12 0.62 0.31 -0.55 8.37 8.88 2gagB1 LEU 110 HA -0.02 0.16 0.70 -0.75 4.35 4.43 2gagB1 LEU 110 HB2 0.15 -0.16 0.09 -0.04 1.64 1.68 2gagB1 LEU 110 HB3 -0.23 0.04 0.12 -0.04 1.64 1.52 2gagB1 LEU 110 HG 0.11 0.14 0.04 -0.04 1.64 1.89 2gagB1 LEU 110 HD13 0.06 0.00 -0.05 -0.04 0.93 0.90 2gagB1 LEU 110 HD23 -0.04 -0.01 -0.07 -0.04 0.89 0.73 2gagB1 ALA 111 H -0.08 0.68 0.38 -0.55 8.40 8.83 2gagB1 ALA 111 HA 0.11 0.04 0.87 -0.75 4.34 4.61 2gagB1 ALA 111 HB3 0.31 -0.00 -0.19 -0.04 1.41 1.49 2gagB1 HIS 112 H 0.08 -0.02 0.18 -0.55 8.41 8.11 2gagB1 HIS 112 HA 0.03 0.36 1.03 -0.75 4.63 5.30 2gagB1 HIS 112 HB2 -0.11 -0.15 -0.03 -0.04 3.26 2.94 2gagB1 HIS 112 HB3 0.07 0.13 0.01 -0.04 3.20 3.36 2gagB1 HIS 112 HD2 0.11 -0.15 -0.23 -0.04 6.97 6.65 2gagB1 HIS 112 HE1 0.02 0.08 -0.04 -0.04 7.75 7.77 2gagB1 THR 113 H -0.04 -0.04 0.19 -0.55 8.28 7.83 2gagB1 THR 113 HA -0.05 0.38 0.83 -0.75 4.39 4.80 2gagB1 THR 113 HB -0.14 -0.01 0.16 -0.04 4.32 4.30 2gagB1 THR 113 HG23 -0.61 0.05 -0.17 -0.04 1.22 0.46 2gagB1 LEU 114 H -0.04 0.28 0.17 -0.55 8.37 8.23 2gagB1 LEU 114 HA -0.04 0.14 0.40 -0.75 4.35 4.10 2gagB1 LEU 114 HB2 -0.03 -0.01 0.11 -0.04 1.64 1.67 2gagB1 LEU 114 HB3 -0.04 0.05 0.05 -0.04 1.64 1.67 2gagB1 LEU 114 HG -0.01 0.00 0.11 -0.04 1.64 1.70 2gagB1 LEU 114 HD13 -0.01 0.02 0.03 -0.04 0.93 0.93 2gagB1 LEU 114 HD23 -0.01 0.02 -0.00 -0.04 0.89 0.85 2gagB1 GLY 115 H -0.06 0.10 -0.13 -0.55 8.43 7.80 2gagB1 GLY 115 HA2 -0.05 0.13 0.48 -0.51 4.01 4.07 2gagB1 GLY 115 HA3 -0.04 0.10 0.26 -0.51 4.01 3.81 2gagB1 ASP 116 H -0.06 0.03 -0.26 -0.55 8.40 7.56 2gagB1 ASP 116 HA 0.01 0.09 0.38 -0.75 4.63 4.35 2gagB1 ASP 116 HB2 -0.00 -0.04 0.25 -0.04 2.71 2.88 2gagB1 ASP 116 HB3 0.08 0.11 0.09 -0.04 2.70 2.93 2gagB1 VAL 117 H -0.05 0.43 -0.24 -0.55 8.24 7.83 2gagB1 VAL 117 HA -0.29 0.04 0.36 -0.75 4.13 3.49 2gagB1 VAL 117 HB -0.14 0.12 0.15 -0.04 2.12 2.21 2gagB1 VAL 117 HG13 -0.57 0.00 -0.12 -0.04 0.97 0.24 2gagB1 VAL 117 HG23 0.10 0.04 -0.08 -0.04 0.95 0.96 2gagB1 ARG 118 H -0.12 0.49 -0.06 -0.55 8.46 8.22 2gagB1 ARG 118 HA -0.18 0.03 0.36 -0.75 4.34 3.80 2gagB1 ARG 118 HB2 -0.07 0.05 0.17 -0.04 1.90 2.00 2gagB1 ARG 118 HB3 -0.08 -0.01 0.03 -0.04 1.80 1.69 2gagB1 ARG 118 HG2 -0.10 -0.02 0.05 -0.04 1.67 1.56 2gagB1 ARG 118 HG3 -0.09 0.19 0.10 -0.04 1.67 1.83 2gagB1 ARG 118 HD2 -0.06 0.01 0.00 -0.04 3.22 3.13 2gagB1 ARG 118 HD3 -0.05 -0.00 -0.01 -0.04 3.22 3.11 2gagB1 GLU 119 H -0.06 0.57 -0.17 -0.55 8.60 8.39 2gagB1 GLU 119 HA -0.03 0.03 0.40 -0.75 4.29 3.93 2gagB1 GLU 119 HB2 0.00 0.08 0.10 -0.04 2.09 2.23 2gagB1 GLU 119 HB3 0.02 -0.06 -0.00 -0.04 1.99 1.90 2gagB1 GLU 119 HG2 0.00 -0.03 0.01 -0.04 2.34 2.28 2gagB1 GLU 119 HG3 -0.02 0.11 0.06 -0.04 2.34 2.45 2gagB1 SER 120 H -0.07 0.53 -0.25 -0.55 8.46 8.13 2gagB1 SER 120 HA 0.08 0.02 0.45 -0.75 4.49 4.29 2gagB1 SER 120 HB2 -0.16 0.10 0.17 -0.04 3.95 4.02 2gagB1 SER 120 HB3 0.40 -0.07 -0.05 -0.04 3.93 4.17 2gagB1 VAL 121 H -0.30 0.68 -0.00 -0.55 8.24 8.07 2gagB1 VAL 121 HA -0.10 -0.00 0.43 -0.75 4.13 3.70 2gagB1 VAL 121 HB -0.27 0.08 0.11 -0.04 2.12 2.01 2gagB1 VAL 121 HG13 -0.14 -0.01 -0.06 -0.04 0.97 0.71 2gagB1 VAL 121 HG23 -0.78 0.02 0.02 -0.04 0.95 0.17 2gagB1 ARG 122 H -0.09 0.53 -0.22 -0.55 8.46 8.12 2gagB1 ARG 122 HA -0.05 0.02 0.35 -0.75 4.34 3.90 2gagB1 ARG 122 HB2 -0.06 0.03 0.10 -0.04 1.90 1.94 2gagB1 ARG 122 HB3 -0.04 0.09 0.12 -0.04 1.80 1.94 2gagB1 ARG 122 HG2 -0.04 0.01 -0.26 -0.04 1.67 1.33 2gagB1 ARG 122 HG3 -0.06 -0.02 0.02 -0.04 1.67 1.57 2gagB1 ARG 122 HD2 -0.04 -0.01 -0.02 -0.04 3.22 3.10 2gagB1 ARG 122 HD3 -0.02 -0.02 -0.03 -0.04 3.22 3.10 2gagB1 ARG 123 H -0.00 0.43 -0.30 -0.55 8.46 8.04 2gagB1 ARG 123 HA 0.02 0.05 0.41 -0.75 4.34 4.07 2gagB1 ARG 123 HB2 0.03 0.02 0.07 -0.04 1.90 1.98 2gagB1 ARG 123 HB3 0.05 0.09 0.09 -0.04 1.80 1.98 2gagB1 ARG 123 HG2 0.05 0.01 -0.36 -0.04 1.67 1.33 2gagB1 ARG 123 HG3 0.06 -0.05 -0.32 -0.04 1.67 1.31 2gagB1 ARG 123 HD2 -0.03 0.20 -0.24 -0.04 3.22 3.11 2gagB1 ARG 123 HD3 0.01 -0.13 -0.10 -0.04 3.22 2.95 2gagB1 VAL 124 H 0.06 0.64 -0.05 -0.55 8.24 8.34 2gagB1 VAL 124 HA 0.08 0.01 0.33 -0.75 4.13 3.80 2gagB1 VAL 124 HB 0.10 0.06 0.14 -0.04 2.12 2.37 2gagB1 VAL 124 HG13 0.13 -0.03 -0.32 -0.04 0.97 0.71 2gagB1 VAL 124 HG23 0.23 0.01 -0.10 -0.04 0.95 1.05 2gagB1 GLU 125 H 0.02 0.69 -0.10 -0.55 8.60 8.66 2gagB1 GLU 125 HA 0.03 0.02 0.42 -0.75 4.29 4.00 2gagB1 GLU 125 HB2 -0.02 0.10 0.10 -0.04 2.09 2.23 2gagB1 GLU 125 HB3 -0.01 -0.04 0.01 -0.04 1.99 1.91 2gagB1 GLU 125 HG2 -0.01 0.16 0.10 -0.04 2.34 2.54 2gagB1 GLU 125 HG3 -0.03 -0.05 -0.00 -0.04 2.34 2.22 2gagB1 ALA 126 H 0.00 0.46 -0.23 -0.55 8.40 8.08 2gagB1 ALA 126 HA -0.01 -0.00 0.50 -0.75 4.34 4.07 2gagB1 ALA 126 HB3 -0.01 0.01 0.12 -0.04 1.41 1.49 2gagB1 ASN 127 H 0.04 0.55 -0.25 -0.55 8.53 8.32 2gagB1 ASN 127 HA 0.06 0.01 0.34 -0.75 4.76 4.42 2gagB1 ASN 127 HB2 0.06 0.13 0.19 -0.04 2.88 3.22 2gagB1 ASN 127 HB3 0.06 0.03 -0.15 -0.04 2.79 2.68 2gagB1 ASN 127 HD21 0.05 -0.13 -0.20 -0.04 7.03 6.71 2gagB1 ASN 127 HD22 0.06 -0.04 -0.15 -0.04 7.74 7.57 2gagB1 LYS 128 H 0.04 0.51 -0.06 -0.55 8.42 8.35 2gagB1 LYS 128 HA 0.04 0.08 0.42 -0.75 4.32 4.11 2gagB1 LYS 128 HB2 0.03 0.11 0.13 -0.04 1.87 2.10 2gagB1 LYS 128 HB3 0.03 -0.07 0.06 -0.04 1.79 1.78 2gagB1 LYS 128 HG2 0.05 -0.04 0.14 -0.04 1.46 1.57 2gagB1 LYS 128 HG3 0.06 0.15 0.14 -0.04 1.46 1.76 2gagB1 LYS 128 HD2 0.04 -0.03 0.01 -0.04 1.69 1.67 2gagB1 LYS 128 HD3 0.04 -0.05 0.04 -0.04 1.68 1.68 2gagB1 LYS 128 HE2 0.07 0.02 0.10 -0.04 2.99 3.14 2gagB1 LYS 128 HE3 0.09 0.02 -0.05 -0.04 2.99 3.01 2gagB1 LEU 129 H 0.02 0.36 -0.41 -0.55 8.37 7.79 2gagB1 LEU 129 HA 0.02 0.08 0.68 -0.75 4.35 4.37 2gagB1 LEU 129 HB2 0.00 0.09 0.11 -0.04 1.64 1.80 2gagB1 LEU 129 HB3 0.00 -0.08 0.18 -0.04 1.64 1.71 2gagB1 LEU 129 HG 0.01 0.17 0.05 -0.04 1.64 1.83 2gagB1 LEU 129 HD13 -0.01 -0.03 0.01 -0.04 0.93 0.87 2gagB1 LEU 129 HD23 0.01 -0.01 -0.05 -0.04 0.89 0.80 2gagB1 ASN 130 H 0.04 0.52 -0.46 -0.55 8.53 8.08 2gagB1 ASN 130 HA 0.03 0.14 0.88 -0.75 4.76 5.06 2gagB1 ASN 130 HB2 0.06 0.13 0.08 -0.04 2.88 3.11 2gagB1 ASN 130 HB3 0.07 -0.10 0.18 -0.04 2.79 2.90 2gagB1 ASN 130 HD21 0.00 -0.13 -0.07 -0.04 7.03 6.79 2gagB1 ASN 130 HD22 0.02 0.51 -0.09 -0.04 7.74 8.15 2gagB1 GLY 131 H 0.03 0.23 -0.17 -0.55 8.43 7.97 2gagB1 GLY 131 HA2 0.03 0.01 0.26 -0.51 4.01 3.80 2gagB1 GLY 131 HA3 0.04 0.02 0.34 -0.51 4.01 3.89 2gagB1 VAL 132 H 0.05 0.51 -0.14 -0.55 8.24 8.10 2gagB1 VAL 132 HA 0.05 0.12 0.89 -0.75 4.13 4.43 2gagB1 VAL 132 HB 0.07 0.01 -0.02 -0.04 2.12 2.13 2gagB1 VAL 132 HG13 0.06 -0.02 -0.32 -0.04 0.97 0.65 2gagB1 VAL 132 HG23 0.09 0.05 -0.16 -0.04 0.95 0.90 2gagB1 ASP 133 H 0.02 0.12 0.06 -0.55 8.40 8.05 2gagB1 ASP 133 HA 0.03 0.08 0.50 -0.75 4.63 4.48 2gagB1 ASP 133 HB2 -0.01 0.04 0.05 -0.04 2.71 2.75 2gagB1 ASP 133 HB3 0.01 0.05 0.08 -0.04 2.70 2.81 2gagB1 ALA 134 H 0.05 0.29 0.30 -0.55 8.40 8.49 2gagB1 ALA 134 HA 0.04 0.26 0.85 -0.75 4.34 4.73 2gagB1 ALA 134 HB3 0.07 -0.00 -0.06 -0.04 1.41 1.38 2gagB1 GLU 135 H 0.17 0.33 0.34 -0.55 8.60 8.89 2gagB1 GLU 135 HA 0.17 0.10 0.82 -0.75 4.29 4.62 2gagB1 GLU 135 HB2 0.24 -0.01 -0.24 -0.04 2.09 2.04 2gagB1 GLU 135 HB3 0.31 -0.02 -0.02 -0.04 1.99 2.21 2gagB1 GLU 135 HG2 0.12 0.08 0.00 -0.04 2.34 2.50 2gagB1 GLU 135 HG3 0.13 0.02 0.06 -0.04 2.34 2.52 2gagB1 TRP 136 H 0.29 0.16 0.18 -0.55 7.97 8.05 2gagB1 TRP 136 HA 0.06 0.17 0.86 -0.75 4.62 4.96 2gagB1 TRP 136 HB2 0.03 -0.03 0.03 -0.04 3.23 3.21 2gagB1 TRP 136 HB3 0.02 -0.01 0.13 -0.04 3.23 3.33 2gagB1 TRP 136 HD1 0.00 -0.03 -0.18 -0.04 7.22 6.97 2gagB1 TRP 136 HE1 -0.01 -0.02 -0.13 -0.04 10.20 10.00 2gagB1 TRP 136 HE3 0.02 -0.00 -0.22 -0.04 7.59 7.35 2gagB1 TRP 136 HZ2 -0.03 0.19 -0.05 -0.04 7.44 7.51 2gagB1 TRP 136 HZ3 0.00 -0.02 -0.22 -0.04 7.13 6.85 2gagB1 TRP 136 HH2 -0.03 -0.09 -0.31 -0.04 7.19 6.72 2gagB1 LEU 137 H -1.04 0.65 0.37 -0.55 8.37 7.81 2gagB1 LEU 137 HA -0.39 0.16 0.98 -0.75 4.35 4.34 2gagB1 LEU 137 HB2 -0.48 -0.03 -0.00 -0.04 1.64 1.08 2gagB1 LEU 137 HB3 -0.37 -0.07 -0.09 -0.04 1.64 1.07 2gagB1 LEU 137 HG -0.13 0.09 -0.30 -0.04 1.64 1.26 2gagB1 LEU 137 HD13 -0.52 0.01 -0.24 -0.04 0.93 0.15 2gagB1 LEU 137 HD23 -0.19 0.03 -0.25 -0.04 0.89 0.44 2gagB1 ASP 138 H -0.28 0.10 0.15 -0.55 8.40 7.82 2gagB1 ASP 138 HA -0.25 0.30 0.75 -0.75 4.63 4.68 2gagB1 ASP 138 HB2 -0.01 0.11 0.19 -0.04 2.71 2.96 2gagB1 ASP 138 HB3 0.01 0.05 0.10 -0.04 2.70 2.82 2gagB1 PRO 139 HA -0.16 0.05 0.34 -0.51 4.44 4.16 2gagB1 PRO 139 HB2 -0.06 -0.03 0.06 -0.04 2.28 2.21 2gagB1 PRO 139 HB3 -0.08 0.19 0.06 -0.04 2.02 2.14 2gagB1 PRO 139 HG2 -0.02 0.09 0.05 -0.04 2.03 2.12 2gagB1 PRO 139 HG3 -0.06 -0.02 -0.37 -0.04 2.03 1.54 2gagB1 PRO 139 HD2 -0.02 0.05 0.17 -0.04 3.68 3.83 2gagB1 PRO 139 HD3 -0.01 0.37 0.10 -0.04 3.65 4.07 2gagB1 SER 140 H -0.09 0.13 -0.15 -0.55 8.46 7.81 2gagB1 SER 140 HA -0.09 0.14 0.41 -0.75 4.49 4.19 2gagB1 SER 140 HB2 -0.07 0.06 0.02 -0.04 3.95 3.93 2gagB1 SER 140 HB3 -0.06 0.03 0.07 -0.04 3.93 3.93 2gagB1 GLN 141 H -0.16 0.10 -0.36 -0.55 8.47 7.51 2gagB1 GLN 141 HA -0.17 0.13 0.49 -0.75 4.36 4.05 2gagB1 GLN 141 HB2 -0.25 0.00 0.08 -0.04 2.15 1.94 2gagB1 GLN 141 HB3 -0.25 0.07 -0.01 -0.04 2.02 1.78 2gagB1 GLN 141 HG2 -0.13 0.08 -0.00 -0.04 2.40 2.31 2gagB1 GLN 141 HG3 -0.12 -0.09 -0.01 -0.04 2.39 2.13 2gagB1 GLN 141 HE21 -0.06 0.05 0.04 -0.04 6.97 6.96 2gagB1 GLN 141 HE22 -0.09 0.04 0.01 -0.04 7.69 7.60 2gagB1 VAL 142 H -0.22 0.38 -0.26 -0.55 8.24 7.59 2gagB1 VAL 142 HA -0.27 0.05 0.35 -0.75 4.13 3.51 2gagB1 VAL 142 HB -0.18 0.15 0.05 -0.04 2.12 2.10 2gagB1 VAL 142 HG13 -0.13 0.01 -0.22 -0.04 0.97 0.59 2gagB1 VAL 142 HG23 -0.28 0.03 -0.26 -0.04 0.95 0.40 2gagB1 LYS 143 H -0.15 0.46 -0.19 -0.55 8.42 7.98 2gagB1 LYS 143 HA -0.11 0.16 0.21 -0.75 4.32 3.83 2gagB1 LYS 143 HB2 -0.10 -0.03 0.08 -0.04 1.87 1.79 2gagB1 LYS 143 HB3 -0.10 0.09 0.08 -0.04 1.79 1.83 2gagB1 LYS 143 HG2 -0.07 -0.10 -0.01 -0.04 1.46 1.24 2gagB1 LYS 143 HG3 -0.07 0.00 -0.12 -0.04 1.46 1.23 2gagB1 LYS 143 HD2 -0.08 0.11 0.10 -0.04 1.69 1.78 2gagB1 LYS 143 HD3 -0.09 -0.15 0.07 -0.04 1.68 1.48 2gagB1 LYS 143 HE2 -0.06 -0.17 0.05 -0.04 2.99 2.76 2gagB1 LYS 143 HE3 -0.06 0.00 0.11 -0.04 2.99 3.00 2gagB1 GLU 144 H -0.15 0.19 -0.52 -0.55 8.60 7.57 2gagB1 GLU 144 HA -0.10 0.03 0.38 -0.75 4.29 3.85 2gagB1 GLU 144 HB2 -0.19 0.12 0.09 -0.04 2.09 2.07 2gagB1 GLU 144 HB3 -0.13 -0.04 -0.01 -0.04 1.99 1.77 2gagB1 GLU 144 HG2 -0.09 -0.05 0.01 -0.04 2.34 2.17 2gagB1 GLU 144 HG3 -0.12 0.43 0.17 -0.04 2.34 2.78 2gagB1 ALA 145 H -0.26 0.37 -0.25 -0.55 8.40 7.71 2gagB1 ALA 145 HA -0.28 0.04 0.45 -0.75 4.34 3.80 2gagB1 ALA 145 HB3 -0.68 -0.02 0.04 -0.04 1.41 0.70 2gagB1 CYS 146 H -0.11 0.43 -0.47 -0.55 8.50 7.81 2gagB1 CYS 146 HA 0.06 0.14 0.70 -0.75 4.58 4.72 2gagB1 CYS 146 HB2 0.12 0.03 -0.24 -0.04 2.97 2.84 2gagB1 CYS 146 HB3 0.03 -0.03 0.06 -0.04 2.97 3.00 2gagB1 PRO 147 HA -0.05 0.18 0.49 -0.51 4.44 4.54 2gagB1 PRO 147 HB2 -0.01 -0.02 0.07 -0.04 2.28 2.28 2gagB1 PRO 147 HB3 -0.03 -0.04 0.09 -0.04 2.02 2.00 2gagB1 PRO 147 HG2 -0.01 -0.02 0.06 -0.04 2.03 2.02 2gagB1 PRO 147 HG3 -0.04 0.11 0.11 -0.04 2.03 2.17 2gagB1 PRO 147 HD2 0.03 0.05 0.10 -0.04 3.68 3.81 2gagB1 PRO 147 HD3 -0.03 0.27 -0.33 -0.04 3.65 3.52 2gagB1 ILE 148 H 0.02 0.10 -0.24 -0.55 8.25 7.58 2gagB1 ILE 148 HA -0.06 0.07 0.46 -0.75 4.18 3.90 2gagB1 ILE 148 HB -0.11 -0.13 0.04 -0.04 1.89 1.66 2gagB1 ILE 148 HG12 0.07 0.03 0.04 -0.04 1.49 1.58 2gagB1 ILE 148 HG13 0.13 0.02 -0.15 -0.04 1.21 1.18 2gagB1 ILE 148 HG23 -0.03 0.00 0.02 -0.04 0.93 0.88 2gagB1 ILE 148 HD13 -0.28 -0.01 -0.14 -0.04 0.88 0.41 2gagB1 ILE 149 H -0.07 0.45 -0.22 -0.55 8.25 7.86 2gagB1 ILE 149 HA -0.53 0.20 0.54 -0.75 4.18 3.64 2gagB1 ILE 149 HB -0.16 0.05 -0.03 -0.04 1.89 1.70 2gagB1 ILE 149 HG12 -0.60 -0.01 -0.06 -0.04 1.49 0.78 2gagB1 ILE 149 HG13 -0.00 0.05 0.01 -0.04 1.21 1.23 2gagB1 ILE 149 HG23 -0.31 -0.03 -0.23 -0.04 0.93 0.31 2gagB1 ILE 149 HD13 -0.04 -0.03 -0.09 -0.04 0.88 0.68 2gagB1 ASN 150 H -0.32 0.70 0.36 -0.55 8.53 8.72 2gagB1 ASN 150 HA -0.12 0.04 0.69 -0.75 4.76 4.61 2gagB1 ASN 150 HB2 -0.14 0.09 0.14 -0.04 2.88 2.94 2gagB1 ASN 150 HB3 -0.14 0.07 0.33 -0.04 2.79 3.01 2gagB1 ASN 150 HD21 -0.05 -0.14 -0.04 -0.04 7.03 6.76 2gagB1 ASN 150 HD22 -0.07 0.24 0.06 -0.04 7.74 7.93 2gagB1 THR 151 H -0.09 0.28 0.17 -0.55 8.28 8.10 2gagB1 THR 151 HA -0.08 0.16 0.88 -0.75 4.39 4.59 2gagB1 THR 151 HB -0.09 -0.08 0.15 -0.04 4.32 4.26 2gagB1 THR 151 HG23 -0.12 0.04 -0.15 -0.04 1.22 0.95 2gagB1 SER 152 H -0.06 0.04 -0.22 -0.55 8.46 7.67 2gagB1 SER 152 HA -0.04 0.16 0.53 -0.75 4.49 4.39 2gagB1 SER 152 HB2 -0.03 -0.02 0.16 -0.04 3.95 4.01 2gagB1 SER 152 HB3 -0.04 0.07 0.10 -0.04 3.93 4.01 2gagB1 ASP 153 H -0.02 0.13 0.14 -0.55 8.40 8.10 2gagB1 ASP 153 HA -0.00 0.23 0.74 -0.75 4.63 4.85 2gagB1 ASP 153 HB2 -0.00 0.05 0.19 -0.04 2.71 2.90 2gagB1 ASP 153 HB3 -0.00 0.01 0.09 -0.04 2.70 2.76 2gagB1 ASP 154 H -0.02 0.00 -0.41 -0.55 8.40 7.42 2gagB1 ASP 154 HA -0.02 0.18 0.55 -0.75 4.63 4.58 2gagB1 ASP 154 HB2 -0.03 0.02 0.10 -0.04 2.71 2.76 2gagB1 ASP 154 HB3 -0.02 -0.06 0.03 -0.04 2.70 2.61 2gagB1 ILE 155 H -0.01 0.11 -0.37 -0.55 8.25 7.43 2gagB1 ILE 155 HA -0.04 0.17 0.72 -0.75 4.18 4.28 2gagB1 ILE 155 HB -0.01 -0.11 -0.01 -0.04 1.89 1.72 2gagB1 ILE 155 HG12 0.02 0.08 -0.09 -0.04 1.49 1.46 2gagB1 ILE 155 HG13 0.06 -0.12 -0.68 -0.04 1.21 0.42 2gagB1 ILE 155 HG23 -0.03 0.01 -0.09 -0.04 0.93 0.78 2gagB1 ILE 155 HD13 0.09 0.00 -0.08 -0.04 0.88 0.86 2gagB1 ARG 156 H -0.08 0.11 0.08 -0.55 8.46 8.01 2gagB1 ARG 156 HA -0.18 0.10 0.32 -0.75 4.34 3.81 2gagB1 ARG 156 HB2 -0.21 0.01 0.10 -0.04 1.90 1.77 2gagB1 ARG 156 HB3 -0.26 -0.04 0.07 -0.04 1.80 1.53 2gagB1 ARG 156 HG2 -0.66 -0.03 -0.05 -0.04 1.67 0.89 2gagB1 ARG 156 HG3 -1.44 0.03 -0.29 -0.04 1.67 -0.07 2gagB1 ARG 156 HD2 -0.28 0.05 0.09 -0.04 3.22 3.03 2gagB1 ARG 156 HD3 -0.22 -0.01 0.03 -0.04 3.22 2.97 2gagB1 TYR 157 H 0.04 0.05 -0.39 -0.55 8.29 7.45 2gagB1 TYR 157 HA 0.07 0.21 0.79 -0.75 4.56 4.88 2gagB1 TYR 157 HB2 0.06 -0.08 0.06 -0.04 3.06 3.05 2gagB1 TYR 157 HB3 0.18 0.05 0.05 -0.04 2.98 3.21 2gagB1 TYR 157 HD2 0.04 0.03 -0.02 -0.04 7.15 7.16 2gagB1 TYR 157 HE2 0.01 -0.01 -0.02 -0.04 6.85 6.79 2gagB1 PRO 158 HA 0.10 0.01 0.38 -0.51 4.44 4.42 2gagB1 PRO 158 HB2 0.05 -0.04 -0.06 -0.04 2.28 2.19 2gagB1 PRO 158 HB3 0.02 0.12 -0.02 -0.04 2.02 2.10 2gagB1 PRO 158 HG2 0.03 -0.02 0.06 -0.04 2.03 2.06 2gagB1 PRO 158 HG3 0.02 0.08 0.01 -0.04 2.03 2.10 2gagB1 PRO 158 HD2 0.10 0.02 0.10 -0.04 3.68 3.85 2gagB1 PRO 158 HD3 0.05 0.32 -0.30 -0.04 3.65 3.67 2gagB1 VAL 159 H 0.02 0.17 0.17 -0.55 8.24 8.05 2gagB1 VAL 159 HA -0.32 0.09 0.57 -0.75 4.13 3.71 2gagB1 VAL 159 HB -0.09 0.03 0.22 -0.04 2.12 2.24 2gagB1 VAL 159 HG13 -0.18 -0.02 -0.02 -0.04 0.97 0.71 2gagB1 VAL 159 HG23 -0.13 0.01 0.09 -0.04 0.95 0.88 2gagB1 MET 160 H -0.09 0.67 0.42 -0.55 8.47 8.92 2gagB1 MET 160 HA 0.03 0.20 0.87 -0.75 4.52 4.87 2gagB1 MET 160 HB2 0.12 -0.10 -0.17 -0.04 2.15 1.97 2gagB1 MET 160 HB3 0.16 -0.06 0.02 -0.04 2.03 2.10 2gagB1 MET 160 HG2 0.05 0.05 -0.14 -0.04 2.63 2.55 2gagB1 MET 160 HG3 0.05 0.24 -0.29 -0.04 2.56 2.52 2gagB1 MET 160 HE3 0.03 0.03 -0.08 -0.04 2.10 2.04 2gagB1 GLY 161 H -0.11 0.21 0.18 -0.55 8.43 8.15 2gagB1 GLY 161 HA2 -0.39 -0.02 0.03 -0.51 4.01 3.13 2gagB1 GLY 161 HA3 -0.65 0.21 0.77 -0.51 4.01 3.84 2gagB1 ALA 162 H -1.36 0.52 0.33 -0.55 8.40 7.33 2gagB1 ALA 162 HA -0.06 0.09 0.57 -0.75 4.34 4.19 2gagB1 ALA 162 HB3 -0.11 0.01 -0.14 -0.04 1.41 1.13 2gagB1 THR 163 H 0.15 0.44 0.34 -0.55 8.28 8.66 2gagB1 THR 163 HA 0.26 0.15 0.84 -0.75 4.39 4.89 2gagB1 THR 163 HB 0.17 0.00 0.10 -0.04 4.32 4.56 2gagB1 THR 163 HG23 0.29 0.01 0.04 -0.04 1.22 1.51 2gagB1 TRP 164 H 0.24 0.30 0.34 -0.55 7.97 8.31 2gagB1 TRP 164 HA -0.01 0.37 0.93 -0.75 4.62 5.16 2gagB1 TRP 164 HB2 -0.06 0.02 -0.20 -0.04 3.23 2.95 2gagB1 TRP 164 HB3 -0.03 0.01 0.04 -0.04 3.23 3.21 2gagB1 TRP 164 HD1 -0.01 -0.06 -0.14 -0.04 7.22 6.97 2gagB1 TRP 164 HE1 -0.01 -0.00 -0.09 -0.04 10.20 10.05 2gagB1 TRP 164 HE3 -0.02 0.05 -0.26 -0.04 7.59 7.32 2gagB1 TRP 164 HZ2 -0.02 0.03 -0.07 -0.04 7.44 7.34 2gagB1 TRP 164 HZ3 0.00 0.03 -0.23 -0.04 7.13 6.89 2gagB1 TRP 164 HH2 -0.02 0.27 -0.01 -0.04 7.19 7.39 2gagB1 GLN 165 H -0.43 0.48 0.23 -0.55 8.47 8.20 2gagB1 GLN 165 HA -0.29 0.33 0.95 -0.75 4.36 4.59 2gagB1 GLN 165 HB2 -0.11 0.04 0.08 -0.04 2.15 2.12 2gagB1 GLN 165 HB3 -0.21 -0.06 0.23 -0.04 2.02 1.94 2gagB1 GLN 165 HG2 -0.20 -0.24 -0.16 -0.04 2.40 1.76 2gagB1 GLN 165 HG3 -0.12 0.35 0.12 -0.04 2.39 2.69 2gagB1 GLN 165 HE21 0.04 -0.04 -0.09 -0.04 6.97 6.84 2gagB1 GLN 165 HE22 -0.01 0.04 -0.00 -0.04 7.69 7.68 2gagB1 PRO 166 HA -0.89 0.13 0.40 -0.51 4.44 3.56 2gagB1 PRO 166 HB2 -0.11 0.00 0.02 -0.04 2.28 2.15 2gagB1 PRO 166 HB3 -0.00 0.09 0.03 -0.04 2.02 2.10 2gagB1 PRO 166 HG2 0.04 0.04 -0.02 -0.04 2.03 2.05 2gagB1 PRO 166 HG3 0.07 0.06 -0.06 -0.04 2.03 2.06 2gagB1 PRO 166 HD2 -0.20 0.07 0.04 -0.04 3.68 3.55 2gagB1 PRO 166 HD3 -0.39 0.25 -0.17 -0.04 3.65 3.30 2gagB1 ARG 167 H -0.20 0.05 -0.18 -0.55 8.46 7.59 2gagB1 ARG 167 HA -0.12 0.21 0.52 -0.75 4.34 4.20 2gagB1 ARG 167 HB2 -0.05 -0.07 0.04 -0.04 1.90 1.78 2gagB1 ARG 167 HB3 0.00 0.02 0.07 -0.04 1.80 1.86 2gagB1 ARG 167 HG2 -0.00 0.07 0.03 -0.04 1.67 1.72 2gagB1 ARG 167 HG3 -0.04 -0.05 -0.02 -0.04 1.67 1.52 2gagB1 ARG 167 HD2 0.02 0.02 0.00 -0.04 3.22 3.22 2gagB1 ARG 167 HD3 0.00 -0.07 0.02 -0.04 3.22 3.14 2gagB1 ALA 168 H -0.27 0.24 -0.45 -0.55 8.40 7.37 2gagB1 ALA 168 HA -0.09 0.06 0.50 -0.75 4.34 4.06 2gagB1 ALA 168 HB3 -0.16 -0.01 0.14 -0.04 1.41 1.33 2gagB1 GLY 169 H -0.11 0.67 0.37 -0.55 8.43 8.81 2gagB1 GLY 169 HA2 -0.12 0.06 0.43 -0.51 4.01 3.88 2gagB1 GLY 169 HA3 -0.20 0.31 0.84 -0.51 4.01 4.45 2gagB1 ILE 170 H -0.13 0.54 0.43 -0.55 8.25 8.54 2gagB1 ILE 170 HA -0.03 0.37 0.95 -0.75 4.18 4.72 2gagB1 ILE 170 HB -0.04 -0.03 0.13 -0.04 1.89 1.91 2gagB1 ILE 170 HG12 -0.06 0.02 0.05 -0.04 1.49 1.45 2gagB1 ILE 170 HG13 -0.03 0.03 -0.19 -0.04 1.21 0.98 2gagB1 ILE 170 HG23 -0.04 -0.02 -0.27 -0.04 0.93 0.56 2gagB1 ILE 170 HD13 -0.03 -0.01 -0.12 -0.04 0.88 0.68 2gagB1 ALA 171 H 0.04 0.46 0.32 -0.55 8.40 8.67 2gagB1 ALA 171 HA 0.18 0.33 0.32 -0.75 4.34 4.42 2gagB1 ALA 171 HB3 0.23 0.01 -0.13 -0.04 1.41 1.48 2gagB1 LYS 172 H 0.14 0.70 0.17 -0.55 8.42 8.87 2gagB1 LYS 172 HA -0.28 0.11 0.78 -0.75 4.32 4.17 2gagB1 LYS 172 HB2 -0.17 0.06 0.06 -0.04 1.87 1.77 2gagB1 LYS 172 HB3 -0.28 0.03 0.13 -0.04 1.79 1.63 2gagB1 LYS 172 HG2 -0.90 0.08 -0.01 -0.04 1.46 0.59 2gagB1 LYS 172 HG3 -0.68 -0.26 -0.16 -0.04 1.46 0.33 2gagB1 LYS 172 HD2 -0.55 -0.01 0.11 -0.04 1.69 1.20 2gagB1 LYS 172 HD3 -0.27 0.03 0.02 -0.04 1.68 1.42 2gagB1 LYS 172 HE2 -0.31 -0.13 0.01 -0.04 2.99 2.52 2gagB1 LYS 172 HE3 -0.28 0.08 0.00 -0.04 2.99 2.75 2gagB1 HIS 173 H -0.52 0.25 0.13 -0.55 8.41 7.72 2gagB1 HIS 173 HA 0.21 0.02 0.28 -0.75 4.63 4.38 2gagB1 HIS 173 HB2 -0.17 0.28 0.16 -0.04 3.26 3.49 2gagB1 HIS 173 HB3 -0.80 -0.07 0.11 -0.04 3.20 2.40 2gagB1 HIS 173 HD2 -0.27 -0.00 -0.06 -0.04 6.97 6.59 2gagB1 HIS 173 HE1 -0.19 0.05 0.01 -0.04 7.75 7.57 2gagB1 ASP 174 H 0.45 0.16 -0.04 -0.55 8.40 8.42 2gagB1 ASP 174 HA -0.39 0.06 0.32 -0.75 4.63 3.87 2gagB1 ASP 174 HB2 -0.50 -0.03 0.03 -0.04 2.71 2.17 2gagB1 ASP 174 HB3 -1.37 0.05 -0.04 -0.04 2.70 1.30 2gagB1 HIS 175 H -0.33 0.14 -0.23 -0.55 8.41 7.44 2gagB1 HIS 175 HA -0.37 0.06 0.39 -0.75 4.63 3.95 2gagB1 HIS 175 HB2 0.08 0.14 0.09 -0.04 3.26 3.53 2gagB1 HIS 175 HB3 0.18 0.04 -0.00 -0.04 3.20 3.38 2gagB1 HIS 175 HD2 -0.67 -0.13 -0.12 -0.04 6.97 6.01 2gagB1 HIS 175 HE1 0.25 0.05 -0.02 -0.04 7.75 7.99 2gagB1 VAL 176 H -0.08 0.43 -0.20 -0.55 8.24 7.85 2gagB1 VAL 176 HA -0.57 0.07 0.39 -0.75 4.13 3.26 2gagB1 VAL 176 HB 0.10 0.11 0.11 -0.04 2.12 2.40 2gagB1 VAL 176 HG13 -0.17 -0.02 -0.16 -0.04 0.97 0.59 2gagB1 VAL 176 HG23 -0.30 0.05 -0.09 -0.04 0.95 0.57 2gagB1 ALA 177 H -0.12 0.53 -0.09 -0.55 8.40 8.17 2gagB1 ALA 177 HA 0.09 -0.04 0.37 -0.75 4.34 4.01 2gagB1 ALA 177 HB3 -0.06 0.02 0.05 -0.04 1.41 1.38 2gagB1 TRP 178 H -0.18 0.59 -0.10 -0.55 7.97 7.73 2gagB1 TRP 178 HA 0.30 -0.01 0.37 -0.75 4.62 4.52 2gagB1 TRP 178 HB2 0.00 0.10 0.06 -0.04 3.23 3.35 2gagB1 TRP 178 HB3 0.20 -0.00 0.02 -0.04 3.23 3.41 2gagB1 TRP 178 HD1 0.34 -0.09 -0.17 -0.04 7.22 7.26 2gagB1 TRP 178 HE1 0.30 0.02 -0.07 -0.04 10.20 10.41 2gagB1 TRP 178 HE3 -0.19 0.05 -0.07 -0.04 7.59 7.34 2gagB1 TRP 178 HZ2 0.14 0.00 -0.05 -0.04 7.44 7.49 2gagB1 TRP 178 HZ3 -0.85 0.03 -0.07 -0.04 7.13 6.20 2gagB1 TRP 178 HH2 0.03 0.01 -0.05 -0.04 7.19 7.13 2gagB1 ALA 179 H -0.18 0.42 -0.38 -0.55 8.40 7.72 2gagB1 ALA 179 HA 0.07 0.10 0.45 -0.75 4.34 4.20 2gagB1 ALA 179 HB3 -0.41 0.03 0.06 -0.04 1.41 1.05 2gagB1 PHE 180 H -0.02 0.47 -0.13 -0.55 8.34 8.11 2gagB1 PHE 180 HA -0.30 0.07 0.46 -0.75 4.62 4.10 2gagB1 PHE 180 HB2 -0.15 0.06 0.12 -0.04 3.15 3.14 2gagB1 PHE 180 HB3 -0.14 -0.06 -0.25 -0.04 3.06 2.57 2gagB1 PHE 180 HD2 -0.46 0.03 -0.07 -0.04 7.28 6.74 2gagB1 PHE 180 HE2 -0.67 -0.01 -0.07 -0.04 7.38 6.58 2gagB1 PHE 180 HZ -0.46 -0.03 -0.09 -0.04 7.32 6.70 2gagB1 ALA 181 H 0.19 0.59 -0.13 -0.55 8.40 8.51 2gagB1 ALA 181 HA 0.09 -0.05 0.31 -0.75 4.34 3.94 2gagB1 ALA 181 HB3 0.16 -0.01 0.03 -0.04 1.41 1.55 2gagB1 ARG 182 H 0.27 0.66 -0.10 -0.55 8.46 8.74 2gagB1 ARG 182 HA 0.20 0.32 0.51 -0.75 4.34 4.62 2gagB1 ARG 182 HB2 0.24 -0.03 0.23 -0.04 1.90 2.30 2gagB1 ARG 182 HB3 0.23 0.05 0.21 -0.04 1.80 2.24 2gagB1 ARG 182 HG2 0.16 -0.06 -0.11 -0.04 1.67 1.61 2gagB1 ARG 182 HG3 0.10 0.09 0.16 -0.04 1.67 1.98 2gagB1 ARG 182 HD2 0.26 -0.07 0.08 -0.04 3.22 3.46 2gagB1 ARG 182 HD3 0.19 0.09 0.03 -0.04 3.22 3.50 2gagB1 LYS 183 H 0.11 0.40 -0.16 -0.55 8.42 8.22 2gagB1 LYS 183 HA 0.14 0.06 0.48 -0.75 4.32 4.24 2gagB1 LYS 183 HB2 0.01 0.06 0.18 -0.04 1.87 2.08 2gagB1 LYS 183 HB3 0.28 -0.05 -0.00 -0.04 1.79 1.98 2gagB1 LYS 183 HG2 0.05 0.11 0.12 -0.04 1.46 1.71 2gagB1 LYS 183 HG3 0.01 -0.01 0.08 -0.04 1.46 1.50 2gagB1 LYS 183 HD2 0.13 -0.04 0.05 -0.04 1.69 1.78 2gagB1 LYS 183 HD3 0.12 -0.05 0.01 -0.04 1.68 1.72 2gagB1 LYS 183 HE2 0.08 0.14 -0.08 -0.04 2.99 3.09 2gagB1 LYS 183 HE3 0.07 0.16 0.01 -0.04 2.99 3.18 2gagB1 ALA 184 H 0.17 0.59 -0.09 -0.55 8.40 8.52 2gagB1 ALA 184 HA 0.14 0.03 0.38 -0.75 4.34 4.14 2gagB1 ALA 184 HB3 0.11 -0.02 0.00 -0.04 1.41 1.46 2gagB1 ASN 185 H 0.14 0.76 -0.01 -0.55 8.53 8.87 2gagB1 ASN 185 HA 0.11 0.25 0.47 -0.75 4.76 4.84 2gagB1 ASN 185 HB2 0.17 -0.09 0.19 -0.04 2.88 3.11 2gagB1 ASN 185 HB3 0.20 0.24 0.25 -0.04 2.79 3.44 2gagB1 ASN 185 HD21 0.39 -0.12 -0.06 -0.04 7.03 7.20 2gagB1 ASN 185 HD22 0.31 0.18 -0.21 -0.04 7.74 7.98 2gagB1 GLU 186 H 0.16 0.50 -0.30 -0.55 8.60 8.41 2gagB1 GLU 186 HA 0.16 -0.05 0.41 -0.75 4.29 4.06 2gagB1 GLU 186 HB2 0.16 0.14 0.17 -0.04 2.09 2.52 2gagB1 GLU 186 HB3 0.13 0.16 0.18 -0.04 1.99 2.42 2gagB1 GLU 186 HG2 0.09 -0.02 -0.07 -0.04 2.34 2.29 2gagB1 GLU 186 HG3 0.11 -0.08 0.07 -0.04 2.34 2.40 2gagB1 MET 187 H 0.10 0.44 -0.25 -0.55 8.47 8.21 2gagB1 MET 187 HA 0.06 0.05 0.59 -0.75 4.52 4.46 2gagB1 MET 187 HB2 0.05 0.06 0.15 -0.04 2.15 2.37 2gagB1 MET 187 HB3 0.02 -0.09 0.14 -0.04 2.03 2.06 2gagB1 MET 187 HG2 0.04 -0.06 -0.01 -0.04 2.63 2.56 2gagB1 MET 187 HG3 0.09 0.29 0.09 -0.04 2.56 2.99 2gagB1 MET 187 HE3 -0.07 -0.02 -0.18 -0.04 2.10 1.78 2gagB1 GLY 188 H 0.09 0.43 -0.51 -0.55 8.43 7.89 2gagB1 GLY 188 HA2 0.08 -0.03 0.27 -0.51 4.01 3.82 2gagB1 GLY 188 HA3 0.06 0.10 0.82 -0.51 4.01 4.48 2gagB1 VAL 189 H 0.07 0.39 -0.02 -0.55 8.24 8.13 2gagB1 VAL 189 HA 0.05 0.17 0.59 -0.75 4.13 4.19 2gagB1 VAL 189 HB 0.04 -0.09 -0.35 -0.04 2.12 1.68 2gagB1 VAL 189 HG13 -0.03 -0.05 -0.41 -0.04 0.97 0.44 2gagB1 VAL 189 HG23 0.03 -0.00 -0.08 -0.04 0.95 0.85 2gagB1 ASP 190 H 0.01 0.69 0.44 -0.55 8.40 9.00 2gagB1 ASP 190 HA 0.06 0.13 0.75 -0.75 4.63 4.81 2gagB1 ASP 190 HB2 0.01 0.01 0.22 -0.04 2.71 2.90 2gagB1 ASP 190 HB3 0.05 -0.03 -0.11 -0.04 2.70 2.57 2gagB1 ILE 191 H -0.01 0.30 0.15 -0.55 8.25 8.14 2gagB1 ILE 191 HA -0.14 0.06 0.82 -0.75 4.18 4.16 2gagB1 ILE 191 HB -0.23 0.11 0.21 -0.04 1.89 1.95 2gagB1 ILE 191 HG12 -0.16 -0.07 -0.11 -0.04 1.49 1.11 2gagB1 ILE 191 HG13 -0.07 0.08 -0.24 -0.04 1.21 0.94 2gagB1 ILE 191 HG23 -0.47 -0.04 -0.16 -0.04 0.93 0.22 2gagB1 ILE 191 HD13 -0.19 -0.00 -0.01 -0.04 0.88 0.64 2gagB1 ILE 192 H -0.12 0.71 0.25 -0.55 8.25 8.54 2gagB1 ILE 192 HA -0.03 0.22 0.85 -0.75 4.18 4.47 2gagB1 ILE 192 HB -0.07 -0.13 0.14 -0.04 1.89 1.78 2gagB1 ILE 192 HG12 -0.08 -0.04 -0.34 -0.04 1.49 0.99 2gagB1 ILE 192 HG13 -0.05 -0.04 -0.16 -0.04 1.21 0.92 2gagB1 ILE 192 HG23 -0.01 0.05 -0.13 -0.04 0.93 0.79 2gagB1 ILE 192 HD13 0.04 0.04 -0.33 -0.04 0.88 0.59 2gagB1 GLN 193 H -0.03 0.22 0.12 -0.55 8.47 8.23 2gagB1 GLN 193 HA -0.06 0.06 0.80 -0.75 4.36 4.41 2gagB1 GLN 193 HB2 0.03 0.05 0.04 -0.04 2.15 2.23 2gagB1 GLN 193 HB3 0.03 0.14 0.19 -0.04 2.02 2.34 2gagB1 GLN 193 HG2 -0.13 -0.11 -0.09 -0.04 2.40 2.03 2gagB1 GLN 193 HG3 -0.14 0.09 -0.14 -0.04 2.39 2.15 2gagB1 GLN 193 HE21 0.32 0.01 -0.02 -0.04 6.97 7.24 2gagB1 GLN 193 HE22 -0.16 0.14 -0.04 -0.04 7.69 7.59 2gagB1 ASN 194 H 0.01 0.35 0.02 -0.55 8.53 8.35 2gagB1 ASN 194 HA 0.01 0.17 0.29 -0.75 4.76 4.48 2gagB1 ASN 194 HB2 0.02 0.19 -0.01 -0.04 2.88 3.04 2gagB1 ASN 194 HB3 0.02 -0.04 0.19 -0.04 2.79 2.92 2gagB1 ASN 194 HD21 0.10 -0.07 -0.09 -0.04 7.03 6.93 2gagB1 ASN 194 HD22 0.06 0.06 0.05 -0.04 7.74 7.87 2gagB1 CYS 195 H -0.04 0.73 -0.27 -0.55 8.50 8.37 2gagB1 CYS 195 HA -0.03 0.11 0.79 -0.75 4.58 4.69 2gagB1 CYS 195 HB2 -0.03 0.21 -0.36 -0.04 2.97 2.75 2gagB1 CYS 195 HB3 -0.05 -0.03 -0.08 -0.04 2.97 2.77 2gagB1 GLU 196 H -0.04 0.20 0.01 -0.55 8.60 8.22 2gagB1 GLU 196 HA -0.08 0.06 0.83 -0.75 4.29 4.35 2gagB1 GLU 196 HB2 -0.06 -0.00 -0.01 -0.04 2.09 1.98 2gagB1 GLU 196 HB3 -0.05 0.01 0.09 -0.04 1.99 2.00 2gagB1 GLU 196 HG2 -0.07 0.09 -0.57 -0.04 2.34 1.75 2gagB1 GLU 196 HG3 -0.08 -0.05 -0.05 -0.04 2.34 2.12 2gagB1 VAL 197 H -0.10 0.09 0.09 -0.55 8.24 7.78 2gagB1 VAL 197 HA -0.16 0.27 0.66 -0.75 4.13 4.15 2gagB1 VAL 197 HB -0.13 -0.10 0.13 -0.04 2.12 1.98 2gagB1 VAL 197 HG13 -0.51 0.02 -0.05 -0.04 0.97 0.39 2gagB1 VAL 197 HG23 -0.12 0.01 -0.07 -0.04 0.95 0.73 2gagB1 THR 198 H -0.16 0.73 0.29 -0.55 8.28 8.59 2gagB1 THR 198 HA -0.08 0.16 0.84 -0.75 4.39 4.55 2gagB1 THR 198 HB -0.05 -0.00 0.06 -0.04 4.32 4.28 2gagB1 THR 198 HG23 -0.05 0.04 -0.23 -0.04 1.22 0.93 2gagB1 GLY 199 H -0.31 0.27 0.17 -0.55 8.43 8.02 2gagB1 GLY 199 HA2 -0.07 0.11 0.32 -0.51 4.01 3.86 2gagB1 GLY 199 HA3 -0.08 0.11 0.40 -0.51 4.01 3.92 2gagB1 PHE 200 H 0.13 0.33 0.13 -0.55 8.34 8.37 2gagB1 PHE 200 HA -0.02 0.16 1.11 -0.75 4.62 5.12 2gagB1 PHE 200 HB2 0.02 0.09 -0.03 -0.04 3.15 3.19 2gagB1 PHE 200 HB3 0.01 0.10 -0.02 -0.04 3.06 3.10 2gagB1 PHE 200 HD2 0.01 0.10 -0.27 -0.04 7.28 7.08 2gagB1 PHE 200 HE2 0.03 0.02 -0.09 -0.04 7.38 7.29 2gagB1 PHE 200 HZ 0.04 -0.12 -0.11 -0.04 7.32 7.10 2gagB1 ILE 201 H 0.10 0.71 0.06 -0.55 8.25 8.57 2gagB1 ILE 201 HA 0.05 0.15 0.76 -0.75 4.18 4.39 2gagB1 ILE 201 HB 0.00 -0.10 -0.07 -0.04 1.89 1.68 2gagB1 ILE 201 HG12 -0.03 0.04 -0.24 -0.04 1.49 1.22 2gagB1 ILE 201 HG13 -0.08 -0.11 -0.53 -0.04 1.21 0.46 2gagB1 ILE 201 HG23 0.09 0.02 -0.18 -0.04 0.93 0.82 2gagB1 ILE 201 HD13 -0.31 0.01 -0.20 -0.04 0.88 0.34 2gagB1 LYS 202 H 0.06 0.24 0.16 -0.55 8.42 8.32 2gagB1 LYS 202 HA 0.04 0.24 1.06 -0.75 4.32 4.91 2gagB1 LYS 202 HB2 0.04 -0.07 0.02 -0.04 1.87 1.82 2gagB1 LYS 202 HB3 0.01 0.23 -0.08 -0.04 1.79 1.91 2gagB1 LYS 202 HG2 0.01 -0.01 -0.28 -0.04 1.46 1.13 2gagB1 LYS 202 HG3 0.09 -0.17 -0.69 -0.04 1.46 0.65 2gagB1 LYS 202 HD2 0.04 0.05 -0.09 -0.04 1.69 1.65 2gagB1 LYS 202 HD3 0.05 -0.05 -0.08 -0.04 1.68 1.55 2gagB1 LYS 202 HE2 -0.00 0.10 -0.03 -0.04 2.99 3.02 2gagB1 LYS 202 HE3 -0.04 -0.06 -0.10 -0.04 2.99 2.75 2gagB1 ASP 203 H 0.02 0.78 0.14 -0.55 8.40 8.79 2gagB1 ASP 203 HA 0.02 0.08 0.78 -0.75 4.63 4.76 2gagB1 ASP 203 HB2 0.03 0.00 -0.00 -0.04 2.71 2.70 2gagB1 ASP 203 HB3 0.01 0.04 0.17 -0.04 2.70 2.88 2gagB1 GLY 204 H 0.01 0.17 -0.00 -0.55 8.43 8.06 2gagB1 GLY 204 HA2 0.00 0.03 0.32 -0.51 4.01 3.85 2gagB1 GLY 204 HA3 -0.00 0.06 0.52 -0.51 4.01 4.08 2gagB1 GLU 205 H -0.02 0.12 0.15 -0.55 8.60 8.31 2gagB1 GLU 205 HA -0.03 0.21 0.68 -0.75 4.29 4.40 2gagB1 GLU 205 HB2 -0.03 -0.02 0.23 -0.04 2.09 2.23 2gagB1 GLU 205 HB3 -0.05 0.09 0.29 -0.04 1.99 2.28 2gagB1 GLU 205 HG2 -0.01 -0.09 0.00 -0.04 2.34 2.20 2gagB1 GLU 205 HG3 -0.02 0.01 0.05 -0.04 2.34 2.34 2gagB1 LYS 206 H -0.02 0.35 -0.77 -0.55 8.42 7.42 2gagB1 LYS 206 HA -0.07 0.15 0.92 -0.75 4.32 4.56 2gagB1 LYS 206 HB2 -0.03 -0.08 -0.06 -0.04 1.87 1.66 2gagB1 LYS 206 HB3 -0.01 0.13 0.10 -0.04 1.79 1.97 2gagB1 LYS 206 HG2 -0.01 0.21 -0.26 -0.04 1.46 1.35 2gagB1 LYS 206 HG3 -0.03 -0.03 -0.03 -0.04 1.46 1.33 2gagB1 LYS 206 HD2 -0.01 -0.07 -0.01 -0.04 1.69 1.56 2gagB1 LYS 206 HD3 0.00 -0.06 -0.03 -0.04 1.68 1.55 2gagB1 LYS 206 HE2 0.01 0.15 -0.01 -0.04 2.99 3.10 2gagB1 LYS 206 HE3 -0.00 -0.01 0.00 -0.04 2.99 2.93 2gagB1 VAL 207 H -0.08 0.54 0.13 -0.55 8.24 8.28 2gagB1 VAL 207 HA 0.02 0.11 0.72 -0.75 4.13 4.23 2gagB1 VAL 207 HB -0.10 -0.06 -0.01 -0.04 2.12 1.92 2gagB1 VAL 207 HG13 -0.05 0.04 -0.18 -0.04 0.97 0.74 2gagB1 VAL 207 HG23 0.12 -0.05 0.01 -0.04 0.95 0.99 2gagB1 THR 208 H 0.07 0.65 0.43 -0.55 8.28 8.88 2gagB1 THR 208 HA 0.07 0.38 0.96 -0.75 4.39 5.05 2gagB1 THR 208 HB 0.14 -0.05 0.08 -0.04 4.32 4.44 2gagB1 THR 208 HG23 0.05 0.01 -0.23 -0.04 1.22 1.01 2gagB1 GLY 209 H 0.09 0.25 0.33 -0.55 8.43 8.56 2gagB1 GLY 209 HA2 0.02 0.09 0.41 -0.51 4.01 4.02 2gagB1 GLY 209 HA3 -0.14 0.07 0.58 -0.51 4.01 4.01 2gagB1 VAL 210 H -0.13 0.69 0.33 -0.55 8.24 8.59 2gagB1 VAL 210 HA -0.17 0.08 0.96 -0.75 4.13 4.25 2gagB1 VAL 210 HB -0.33 0.06 0.11 -0.04 2.12 1.91 2gagB1 VAL 210 HG13 -0.14 -0.02 -0.19 -0.04 0.97 0.57 2gagB1 VAL 210 HG23 -0.09 0.01 -0.15 -0.04 0.95 0.67 2gagB1 LYS 211 H -0.24 0.65 0.18 -0.55 8.42 8.45 2gagB1 LYS 211 HA -0.10 0.12 0.70 -0.75 4.32 4.28 2gagB1 LYS 211 HB2 -0.12 -0.10 -0.08 -0.04 1.87 1.53 2gagB1 LYS 211 HB3 -0.07 0.05 -0.09 -0.04 1.79 1.64 2gagB1 LYS 211 HG2 -0.08 -0.04 -0.39 -0.04 1.46 0.91 2gagB1 LYS 211 HG3 -0.05 0.05 -0.18 -0.04 1.46 1.24 2gagB1 LYS 211 HD2 -0.04 0.01 -0.07 -0.04 1.69 1.54 2gagB1 LYS 211 HD3 -0.06 0.02 -0.12 -0.04 1.68 1.47 2gagB1 LYS 211 HE2 -0.02 0.00 -0.17 -0.04 2.99 2.76 2gagB1 LYS 211 HE3 -0.01 0.02 -0.10 -0.04 2.99 2.85 2gagB1 THR 212 H -0.07 0.31 -0.04 -0.55 8.28 7.93 2gagB1 THR 212 HA -0.09 0.26 0.89 -0.75 4.39 4.70 2gagB1 THR 212 HB -0.07 -0.09 -0.31 -0.04 4.32 3.82 2gagB1 THR 212 HG23 -0.09 0.03 -0.45 -0.04 1.22 0.67 2gagB1 THR 213 H -0.05 0.37 0.20 -0.55 8.28 8.24 2gagB1 THR 213 HA -0.03 0.07 0.41 -0.75 4.39 4.10 2gagB1 THR 213 HB -0.02 0.06 0.18 -0.04 4.32 4.50 2gagB1 THR 213 HG23 -0.03 0.03 0.06 -0.04 1.22 1.23 2gagB1 ARG 214 H -0.03 -0.01 -0.70 -0.55 8.46 7.17 2gagB1 ARG 214 HA -0.00 0.22 0.91 -0.75 4.34 4.72 2gagB1 ARG 214 HB2 -0.01 -0.05 -0.02 -0.04 1.90 1.78 2gagB1 ARG 214 HB3 0.01 0.03 0.17 -0.04 1.80 1.97 2gagB1 ARG 214 HG2 0.00 0.03 -0.01 -0.04 1.67 1.65 2gagB1 ARG 214 HG3 -0.01 -0.08 -0.14 -0.04 1.67 1.39 2gagB1 ARG 214 HD2 0.00 0.17 -0.11 -0.04 3.22 3.25 2gagB1 ARG 214 HD3 -0.00 -0.09 -0.17 -0.04 3.22 2.92 2gagB1 GLY 215 H -0.02 0.33 -0.18 -0.55 8.43 8.02 2gagB1 GLY 215 HA2 -0.01 -0.06 0.34 -0.51 4.01 3.77 2gagB1 GLY 215 HA3 0.00 0.27 0.76 -0.51 4.01 4.53 2gagB1 THR 216 H -0.01 0.07 0.15 -0.55 8.28 7.95 2gagB1 THR 216 HA -0.07 0.08 0.67 -0.75 4.39 4.31 2gagB1 THR 216 HB -0.00 -0.02 0.11 -0.04 4.32 4.37 2gagB1 THR 216 HG23 -0.20 0.03 -0.16 -0.04 1.22 0.85 2gagB1 ILE 217 H -0.12 0.48 0.26 -0.55 8.25 8.32 2gagB1 ILE 217 HA 0.05 0.31 0.83 -0.75 4.18 4.62 2gagB1 ILE 217 HB 0.01 -0.16 -0.03 -0.04 1.89 1.66 2gagB1 ILE 217 HG12 0.07 0.26 -0.33 -0.04 1.49 1.45 2gagB1 ILE 217 HG13 0.00 0.02 -0.64 -0.04 1.21 0.55 2gagB1 ILE 217 HG23 0.22 0.04 -0.31 -0.04 0.93 0.84 2gagB1 ILE 217 HD13 0.04 -0.04 -0.21 -0.04 0.88 0.62 2gagB1 HIS 218 H 0.17 0.68 0.33 -0.55 8.41 9.04 2gagB1 HIS 218 HA 0.05 0.07 0.97 -0.75 4.63 4.97 2gagB1 HIS 218 HB2 0.02 0.01 0.16 -0.04 3.26 3.42 2gagB1 HIS 218 HB3 0.03 0.08 0.11 -0.04 3.20 3.37 2gagB1 HIS 218 HD2 0.01 0.09 -0.03 -0.04 6.97 7.00 2gagB1 HIS 218 HE1 0.02 -0.04 -0.11 -0.04 7.75 7.57 2gagB1 ALA 219 H 0.14 0.88 0.27 -0.55 8.40 9.14 2gagB1 ALA 219 HA 0.12 0.23 0.52 -0.75 4.34 4.46 2gagB1 ALA 219 HB3 0.11 -0.01 -0.32 -0.04 1.41 1.16 2gagB1 GLY 220 H 0.08 0.33 0.23 -0.55 8.43 8.53 2gagB1 GLY 220 HA2 0.05 0.07 0.62 -0.51 4.01 4.24 2gagB1 GLY 220 HA3 0.05 -0.01 0.42 -0.51 4.01 3.96 2gagB1 LYS 221 H 0.08 0.29 0.14 -0.55 8.42 8.37 2gagB1 LYS 221 HA 0.11 0.33 0.92 -0.75 4.32 4.91 2gagB1 LYS 221 HB2 0.08 -0.04 0.07 -0.04 1.87 1.93 2gagB1 LYS 221 HB3 0.22 -0.04 -0.01 -0.04 1.79 1.92 2gagB1 LYS 221 HG2 0.21 0.01 0.08 -0.04 1.46 1.72 2gagB1 LYS 221 HG3 0.08 -0.05 -0.37 -0.04 1.46 1.08 2gagB1 LYS 221 HD2 -0.00 -0.09 -0.11 -0.04 1.69 1.44 2gagB1 LYS 221 HD3 -0.00 0.02 -0.04 -0.04 1.68 1.62 2gagB1 LYS 221 HE2 0.02 -0.09 -0.03 -0.04 2.99 2.85 2gagB1 LYS 221 HE3 -0.04 0.19 0.02 -0.04 2.99 3.12 2gagB1 VAL 222 H 0.10 0.73 0.35 -0.55 8.24 8.86 2gagB1 VAL 222 HA 0.09 0.18 0.99 -0.75 4.13 4.65 2gagB1 VAL 222 HB 0.07 -0.00 0.05 -0.04 2.12 2.19 2gagB1 VAL 222 HG13 0.22 -0.03 -0.17 -0.04 0.97 0.95 2gagB1 VAL 222 HG23 0.11 0.01 -0.36 -0.04 0.95 0.67 2gagB1 ALA 223 H 0.09 0.71 0.40 -0.55 8.40 9.06 2gagB1 ALA 223 HA 0.16 0.22 1.00 -0.75 4.34 4.97 2gagB1 ALA 223 HB3 0.08 -0.00 -0.10 -0.04 1.41 1.35 2gagB1 LEU 224 H 0.11 0.70 0.33 -0.55 8.37 8.97 2gagB1 LEU 224 HA 0.11 0.11 0.98 -0.75 4.35 4.80 2gagB1 LEU 224 HB2 0.14 -0.06 0.24 -0.04 1.64 1.93 2gagB1 LEU 224 HB3 0.14 -0.12 0.07 -0.04 1.64 1.69 2gagB1 LEU 224 HG 0.09 0.18 -0.05 -0.04 1.64 1.82 2gagB1 LEU 224 HD13 0.16 -0.01 -0.15 -0.04 0.93 0.89 2gagB1 LEU 224 HD23 0.26 0.01 -0.15 -0.04 0.89 0.97 2gagB1 ALA 225 H 0.06 0.70 0.21 -0.55 8.40 8.83 2gagB1 ALA 225 HA 0.09 0.26 0.84 -0.75 4.34 4.78 2gagB1 ALA 225 HB3 0.03 0.01 -0.05 -0.04 1.41 1.36 2gagB1 GLY 226 H 0.08 0.23 -0.02 -0.55 8.43 8.17 2gagB1 GLY 226 HA2 0.01 0.11 0.70 -0.51 4.01 4.32 2gagB1 GLY 226 HA3 0.06 0.09 0.25 -0.51 4.01 3.90 2gagB1 ALA 227 H 0.06 0.21 -0.21 -0.55 8.40 7.91 2gagB1 ALA 227 HA 0.07 0.03 0.40 -0.75 4.34 4.08 2gagB1 ALA 227 HB3 -0.03 0.04 0.08 -0.04 1.41 1.46 2gagB1 GLY 228 H 0.04 0.13 0.31 -0.55 8.43 8.36 2gagB1 GLY 228 HA2 -0.06 -0.03 0.26 -0.51 4.01 3.68 2gagB1 GLY 228 HA3 -0.05 0.17 0.38 -0.51 4.01 4.00 2gagB1 HIS 229 H 0.23 0.60 -0.30 -0.55 8.41 8.40 2gagB1 HIS 229 HA 0.20 0.19 0.84 -0.75 4.63 5.12 2gagB1 HIS 229 HB2 0.04 0.08 0.09 -0.04 3.26 3.43 2gagB1 HIS 229 HB3 0.05 -0.03 0.18 -0.04 3.20 3.35 2gagB1 HIS 229 HD2 -0.00 0.03 0.01 -0.04 6.97 6.97 2gagB1 HIS 229 HE1 0.06 0.02 -0.02 -0.04 7.75 7.76 2gagB1 SER 230 H 0.08 0.65 -0.32 -0.55 8.46 8.32 2gagB1 SER 230 HA 0.08 0.01 0.26 -0.75 4.49 4.08 2gagB1 SER 230 HB2 0.03 0.02 0.03 -0.04 3.95 3.99 2gagB1 SER 230 HB3 0.04 0.05 -0.05 -0.04 3.93 3.93 2gagB1 SER 231 H 0.03 0.15 -0.30 -0.55 8.46 7.79 2gagB1 SER 231 HA -0.09 0.10 0.35 -0.75 4.49 4.10 2gagB1 SER 231 HB2 0.04 -0.01 0.02 -0.04 3.95 3.95 2gagB1 SER 231 HB3 -0.03 0.08 -0.02 -0.04 3.93 3.93 2gagB1 VAL 232 H 0.06 0.11 -0.22 -0.55 8.24 7.64 2gagB1 VAL 232 HA 0.00 0.09 0.36 -0.75 4.13 3.83 2gagB1 VAL 232 HB 0.11 0.10 0.11 -0.04 2.12 2.40 2gagB1 VAL 232 HG13 0.02 0.02 -0.07 -0.04 0.97 0.89 2gagB1 VAL 232 HG23 0.00 -0.02 0.05 -0.04 0.95 0.94 2gagB1 LEU 233 H 0.08 0.34 -0.20 -0.55 8.37 8.04 2gagB1 LEU 233 HA 0.20 0.09 0.38 -0.75 4.35 4.26 2gagB1 LEU 233 HB2 0.11 0.05 0.08 -0.04 1.64 1.83 2gagB1 LEU 233 HB3 0.25 0.02 -0.05 -0.04 1.64 1.82 2gagB1 LEU 233 HG 0.11 0.09 -0.01 -0.04 1.64 1.78 2gagB1 LEU 233 HD13 0.11 -0.04 -0.05 -0.04 0.93 0.90 2gagB1 LEU 233 HD23 0.10 0.01 -0.04 -0.04 0.89 0.92 2gagB1 ALA 234 H -0.08 0.58 -0.10 -0.55 8.40 8.25 2gagB1 ALA 234 HA -0.38 0.01 0.32 -0.75 4.34 3.53 2gagB1 ALA 234 HB3 -0.75 0.02 -0.03 -0.04 1.41 0.61 2gagB1 GLU 235 H -0.10 0.56 -0.19 -0.55 8.60 8.32 2gagB1 GLU 235 HA -0.08 0.05 0.40 -0.75 4.29 3.90 2gagB1 GLU 235 HB2 -0.05 0.08 0.14 -0.04 2.09 2.21 2gagB1 GLU 235 HB3 -0.01 0.06 0.04 -0.04 1.99 2.03 2gagB1 GLU 235 HG2 -0.02 0.02 0.02 -0.04 2.34 2.32 2gagB1 GLU 235 HG3 -0.04 -0.03 0.03 -0.04 2.34 2.25 2gagB1 MET 236 H 0.07 0.33 -0.28 -0.55 8.47 8.05 2gagB1 MET 236 HA 0.10 0.05 0.47 -0.75 4.52 4.38 2gagB1 MET 236 HB2 0.38 0.10 0.07 -0.04 2.15 2.66 2gagB1 MET 236 HB3 0.24 -0.12 -0.08 -0.04 2.03 2.03 2gagB1 MET 236 HG2 0.05 -0.01 -0.03 -0.04 2.63 2.60 2gagB1 MET 236 HG3 0.07 0.22 0.04 -0.04 2.56 2.85 2gagB1 MET 236 HE3 -0.02 0.04 -0.02 -0.04 2.10 2.06 2gagB1 ALA 237 H 0.07 0.45 -0.19 -0.55 8.40 8.18 2gagB1 ALA 237 HA -0.08 0.01 0.37 -0.75 4.34 3.88 2gagB1 ALA 237 HB3 -0.47 -0.02 -0.00 -0.04 1.41 0.87 2gagB1 GLY 238 H 0.03 0.25 -0.47 -0.55 8.43 7.70 2gagB1 GLY 238 HA2 0.04 0.03 0.23 -0.51 4.01 3.80 2gagB1 GLY 238 HA3 0.06 0.09 0.56 -0.51 4.01 4.21 2gagB1 PHE 239 H -0.04 0.57 0.10 -0.55 8.34 8.42 2gagB1 PHE 239 HA -0.03 0.11 0.54 -0.75 4.62 4.48 2gagB1 PHE 239 HB2 -0.05 -0.06 0.12 -0.04 3.15 3.12 2gagB1 PHE 239 HB3 -0.07 0.11 -0.27 -0.04 3.06 2.79 2gagB1 PHE 239 HD2 -0.09 0.08 -0.18 -0.04 7.28 7.05 2gagB1 PHE 239 HE2 -0.11 -0.01 -0.15 -0.04 7.38 7.07 2gagB1 PHE 239 HZ -0.05 -0.07 -0.18 -0.04 7.32 6.98 2gagB1 GLU 240 H 0.13 0.15 0.10 -0.55 8.60 8.44 2gagB1 GLU 240 HA -0.18 0.16 0.75 -0.75 4.29 4.27 2gagB1 GLU 240 HB2 0.01 -0.00 -0.04 -0.04 2.09 2.02 2gagB1 GLU 240 HB3 -0.05 0.01 -0.04 -0.04 1.99 1.87 2gagB1 GLU 240 HG2 -0.03 0.04 -0.12 -0.04 2.34 2.20 2gagB1 GLU 240 HG3 0.01 -0.08 -0.11 -0.04 2.34 2.12 2gagB1 LEU 241 H -0.14 0.26 0.13 -0.55 8.37 8.07 2gagB1 LEU 241 HA -0.03 0.22 0.71 -0.75 4.35 4.50 2gagB1 LEU 241 HB2 -0.15 -0.05 -0.01 -0.04 1.64 1.39 2gagB1 LEU 241 HB3 -0.06 -0.04 -0.15 -0.04 1.64 1.34 2gagB1 LEU 241 HG -0.47 0.05 -0.44 -0.04 1.64 0.74 2gagB1 LEU 241 HD13 -0.06 -0.02 -0.25 -0.04 0.93 0.56 2gagB1 LEU 241 HD23 0.20 0.04 -0.09 -0.04 0.89 0.99 2gagB1 PRO 242 HA -0.16 0.17 0.62 -0.51 4.44 4.56 2gagB1 PRO 242 HB2 -0.57 -0.04 0.21 -0.04 2.28 1.83 2gagB1 PRO 242 HB3 -0.29 0.07 0.07 -0.04 2.02 1.82 2gagB1 PRO 242 HG2 -0.52 -0.03 0.07 -0.04 2.03 1.51 2gagB1 PRO 242 HG3 -0.56 0.09 0.07 -0.04 2.03 1.59 2gagB1 PRO 242 HD2 -0.05 0.08 0.08 -0.04 3.68 3.74 2gagB1 PRO 242 HD3 -0.06 0.19 0.03 -0.04 3.65 3.77 2gagB1 ILE 243 H -0.10 0.50 -0.11 -0.55 8.25 7.99 2gagB1 ILE 243 HA -0.08 0.37 0.93 -0.75 4.18 4.65 2gagB1 ILE 243 HB -0.04 -0.07 -0.11 -0.04 1.89 1.63 2gagB1 ILE 243 HG12 -0.07 0.02 -0.22 -0.04 1.49 1.18 2gagB1 ILE 243 HG13 -0.06 0.05 -0.31 -0.04 1.21 0.86 2gagB1 ILE 243 HG23 -0.04 -0.04 -0.43 -0.04 0.93 0.38 2gagB1 ILE 243 HD13 -0.02 -0.05 -0.18 -0.04 0.88 0.59 2gagB1 GLN 244 H -0.03 0.47 0.32 -0.55 8.47 8.68 2gagB1 GLN 244 HA -0.11 0.14 0.80 -0.75 4.36 4.43 2gagB1 GLN 244 HB2 0.03 -0.00 0.03 -0.04 2.15 2.17 2gagB1 GLN 244 HB3 -0.24 0.04 -0.00 -0.04 2.02 1.78 2gagB1 GLN 244 HG2 -0.03 -0.04 -0.45 -0.04 2.40 1.84 2gagB1 GLN 244 HG3 0.04 0.02 -0.10 -0.04 2.39 2.31 2gagB1 GLN 244 HE21 -0.04 -0.05 0.08 -0.04 6.97 6.92 2gagB1 GLN 244 HE22 -0.05 0.40 0.12 -0.04 7.69 8.12 2gagB1 SER 245 H -0.28 0.17 0.17 -0.55 8.46 7.97 2gagB1 SER 245 HA -0.24 0.32 1.09 -0.75 4.49 4.91 2gagB1 SER 245 HB2 -0.65 -0.05 0.13 -0.04 3.95 3.34 2gagB1 SER 245 HB3 -0.76 0.05 -0.04 -0.04 3.93 3.14 2gagB1 HIS 246 H -0.10 0.56 0.38 -0.55 8.41 8.71 2gagB1 HIS 246 HA -0.17 0.15 1.14 -0.75 4.63 4.99 2gagB1 HIS 246 HB2 -0.09 -0.16 0.08 -0.04 3.26 3.06 2gagB1 HIS 246 HB3 -0.15 0.37 0.20 -0.04 3.20 3.57 2gagB1 HIS 246 HD2 -0.04 -0.07 -0.12 -0.04 6.97 6.70 2gagB1 HIS 246 HE1 -0.02 0.11 -0.11 -0.04 7.75 7.70 2gagB1 PRO 247 HA -0.03 0.28 0.72 -0.51 4.44 4.90 2gagB1 PRO 247 HB2 -0.09 -0.09 -0.03 -0.04 2.28 2.03 2gagB1 PRO 247 HB3 -0.00 0.01 0.04 -0.04 2.02 2.03 2gagB1 PRO 247 HG2 -0.22 -0.00 0.09 -0.04 2.03 1.86 2gagB1 PRO 247 HG3 -0.01 -0.11 0.04 -0.04 2.03 1.90 2gagB1 PRO 247 HD2 -0.30 0.18 0.30 -0.04 3.68 3.82 2gagB1 PRO 247 HD3 -0.15 0.18 0.28 -0.04 3.65 3.92 2gagB1 LEU 248 H -0.01 0.26 0.16 -0.55 8.37 8.24 2gagB1 LEU 248 HA -0.03 0.13 0.62 -0.75 4.35 4.32 2gagB1 LEU 248 HB2 0.01 0.02 -0.06 -0.04 1.64 1.57 2gagB1 LEU 248 HB3 0.02 -0.14 0.01 -0.04 1.64 1.49 2gagB1 LEU 248 HG 0.02 0.08 -0.25 -0.04 1.64 1.45 2gagB1 LEU 248 HD13 0.05 0.01 -0.11 -0.04 0.93 0.84 2gagB1 LEU 248 HD23 0.06 -0.02 -0.05 -0.04 0.89 0.84 2gagB1 GLN 249 H -0.09 0.22 0.07 -0.55 8.47 8.13 2gagB1 GLN 249 HA -0.18 0.26 1.10 -0.75 4.36 4.78 2gagB1 GLN 249 HB2 -0.17 -0.03 0.00 -0.04 2.15 1.91 2gagB1 GLN 249 HB3 -0.21 0.11 0.11 -0.04 2.02 1.99 2gagB1 GLN 249 HG2 -0.06 0.03 -0.15 -0.04 2.40 2.18 2gagB1 GLN 249 HG3 -0.08 -0.10 -0.21 -0.04 2.39 1.96 2gagB1 GLN 249 HE21 -0.13 0.42 -0.12 -0.04 6.97 7.09 2gagB1 GLN 249 HE22 -0.09 -0.05 -0.09 -0.04 7.69 7.42 2gagB1 ALA 250 H -0.70 0.51 0.37 -0.55 8.40 8.04 2gagB1 ALA 250 HA -0.43 0.14 0.84 -0.75 4.34 4.13 2gagB1 ALA 250 HB3 -0.72 0.01 -0.04 -0.04 1.41 0.61 2gagB1 LEU 251 H -0.53 0.60 0.46 -0.55 8.37 8.35 2gagB1 LEU 251 HA -0.49 0.18 0.99 -0.75 4.35 4.28 2gagB1 LEU 251 HB2 -0.08 0.06 0.15 -0.04 1.64 1.72 2gagB1 LEU 251 HB3 -0.25 -0.05 -0.25 -0.04 1.64 1.05 2gagB1 LEU 251 HG -0.23 0.04 -0.04 -0.04 1.64 1.38 2gagB1 LEU 251 HD13 -0.08 0.01 -0.43 -0.04 0.93 0.39 2gagB1 LEU 251 HD23 -0.17 -0.02 -0.15 -0.04 0.89 0.51 2gagB1 VAL 252 H 0.18 0.50 0.48 -0.55 8.24 8.84 2gagB1 VAL 252 HA 0.09 0.38 1.15 -0.75 4.13 5.00 2gagB1 VAL 252 HB 0.13 0.15 0.19 -0.04 2.12 2.55 2gagB1 VAL 252 HG13 0.38 -0.02 -0.03 -0.04 0.97 1.26 2gagB1 VAL 252 HG23 0.27 -0.04 0.03 -0.04 0.95 1.17 2gagB1 SER 253 H 0.05 0.32 0.33 -0.55 8.46 8.61 2gagB1 SER 253 HA 0.10 0.31 0.96 -0.75 4.49 5.11 2gagB1 SER 253 HB2 0.22 -0.09 0.26 -0.04 3.95 4.30 2gagB1 SER 253 HB3 -0.01 -0.04 0.10 -0.04 3.93 3.94 2gagB1 GLU 254 H 0.15 0.09 0.19 -0.55 8.60 8.49 2gagB1 GLU 254 HA -0.02 0.13 0.67 -0.75 4.29 4.31 2gagB1 GLU 254 HB2 -0.13 -0.04 0.17 -0.04 2.09 2.05 2gagB1 GLU 254 HB3 -0.02 0.00 0.08 -0.04 1.99 2.01 2gagB1 GLU 254 HG2 -0.81 0.12 -0.28 -0.04 2.34 1.33 2gagB1 GLU 254 HG3 -0.27 0.03 0.01 -0.04 2.34 2.07 2gagB1 LEU 255 H -0.19 0.08 0.10 -0.55 8.37 7.82 2gagB1 LEU 255 HA -0.08 0.08 0.18 -0.75 4.35 3.77 2gagB1 LEU 255 HB2 -0.15 -0.05 0.06 -0.04 1.64 1.46 2gagB1 LEU 255 HB3 -0.08 0.18 -0.02 -0.04 1.64 1.67 2gagB1 LEU 255 HG -0.07 -0.09 0.03 -0.04 1.64 1.48 2gagB1 LEU 255 HD13 -0.04 0.05 0.01 -0.04 0.93 0.91 2gagB1 LEU 255 HD23 -0.03 0.01 -0.27 -0.04 0.89 0.56 2gagB1 PHE 256 H 0.07 0.56 0.18 -0.55 8.34 8.60 2gagB1 PHE 256 HA 0.01 0.07 0.78 -0.75 4.62 4.73 2gagB1 PHE 256 HB2 0.00 0.06 0.07 -0.04 3.15 3.24 2gagB1 PHE 256 HB3 0.02 0.04 0.08 -0.04 3.06 3.16 2gagB1 PHE 256 HD2 -0.01 0.01 0.01 -0.04 7.28 7.26 2gagB1 PHE 256 HE2 0.02 -0.10 0.03 -0.04 7.38 7.29 2gagB1 PHE 256 HZ 0.08 -0.01 0.08 -0.04 7.32 7.43 2gagB1 GLU 257 H 0.18 0.04 0.12 -0.55 8.60 8.40 2gagB1 GLU 257 HA 0.05 0.11 0.48 -0.75 4.29 4.18 2gagB1 GLU 257 HB2 0.09 -0.03 0.01 -0.04 2.09 2.11 2gagB1 GLU 257 HB3 0.05 0.07 0.08 -0.04 1.99 2.15 2gagB1 GLU 257 HG2 0.04 0.04 0.04 -0.04 2.34 2.42 2gagB1 GLU 257 HG3 0.08 -0.06 0.09 -0.04 2.34 2.41 2gagB1 PRO 258 HA 0.08 0.00 0.41 -0.51 4.44 4.42 2gagB1 PRO 258 HB2 0.05 -0.01 0.08 -0.04 2.28 2.35 2gagB1 PRO 258 HB3 0.05 0.07 0.03 -0.04 2.02 2.12 2gagB1 PRO 258 HG2 0.03 0.01 0.09 -0.04 2.03 2.12 2gagB1 PRO 258 HG3 0.02 0.13 0.10 -0.04 2.03 2.24 2gagB1 PRO 258 HD2 0.04 0.06 0.16 -0.04 3.68 3.90 2gagB1 PRO 258 HD3 0.03 0.11 0.26 -0.04 3.65 4.01 2gagB1 VAL 259 H 0.12 -0.03 0.22 -0.55 8.24 8.00 2gagB1 VAL 259 HA 0.07 0.20 0.81 -0.75 4.13 4.46 2gagB1 VAL 259 HB 0.06 -0.06 0.06 -0.04 2.12 2.13 2gagB1 VAL 259 HG13 0.05 0.03 -0.21 -0.04 0.97 0.80 2gagB1 VAL 259 HG23 0.14 0.02 -0.09 -0.04 0.95 0.98 2gagB1 HIS 260 H 0.18 -0.01 0.12 -0.55 8.41 8.16 2gagB1 HIS 260 HA 0.07 0.20 0.91 -0.75 4.63 5.06 2gagB1 HIS 260 HB2 0.18 -0.02 -0.07 -0.04 3.26 3.31 2gagB1 HIS 260 HB3 0.07 -0.03 0.15 -0.04 3.20 3.35 2gagB1 HIS 260 HD2 0.00 -0.11 -0.30 -0.04 6.97 6.52 2gagB1 HIS 260 HE1 0.20 -0.08 -0.19 -0.04 7.75 7.63 2gagB1 PRO 261 HA 0.01 0.10 0.51 -0.51 4.44 4.55 2gagB1 PRO 261 HB2 0.06 0.07 0.07 -0.04 2.28 2.43 2gagB1 PRO 261 HB3 0.05 -0.03 0.04 -0.04 2.02 2.04 2gagB1 PRO 261 HG2 0.11 0.15 0.12 -0.04 2.03 2.37 2gagB1 PRO 261 HG3 0.07 0.05 0.08 -0.04 2.03 2.18 2gagB1 PRO 261 HD2 0.33 0.02 0.24 -0.04 3.68 4.22 2gagB1 PRO 261 HD3 0.14 0.25 0.06 -0.04 3.65 4.05 2gagB1 THR 262 H -0.14 0.06 -0.10 -0.55 8.28 7.55 2gagB1 THR 262 HA -0.01 0.23 0.86 -0.75 4.39 4.71 2gagB1 THR 262 HB 0.22 0.09 -0.19 -0.04 4.32 4.40 2gagB1 THR 262 HG23 0.24 -0.04 -0.23 -0.04 1.22 1.15 2gagB1 VAL 263 H 0.08 0.47 0.15 -0.55 8.24 8.39 2gagB1 VAL 263 HA 0.02 0.25 1.03 -0.75 4.13 4.68 2gagB1 VAL 263 HB 0.03 -0.02 0.25 -0.04 2.12 2.34 2gagB1 VAL 263 HG13 0.08 -0.02 -0.15 -0.04 0.97 0.84 2gagB1 VAL 263 HG23 -0.03 0.02 -0.08 -0.04 0.95 0.81 2gagB1 VAL 264 H 0.28 0.56 0.37 -0.55 8.24 8.90 2gagB1 VAL 264 HA 0.24 0.21 1.12 -0.75 4.13 4.95 2gagB1 VAL 264 HB 0.53 0.02 0.12 -0.04 2.12 2.74 2gagB1 VAL 264 HG13 0.28 -0.01 -0.16 -0.04 0.97 1.04 2gagB1 VAL 264 HG23 0.44 -0.00 -0.21 -0.04 0.95 1.14 2gagB1 MET 265 H 0.19 0.62 0.43 -0.55 8.47 9.17 2gagB1 MET 265 HA 0.28 0.23 1.07 -0.75 4.52 5.34 2gagB1 MET 265 HB2 0.15 -0.08 0.12 -0.04 2.15 2.30 2gagB1 MET 265 HB3 0.22 0.06 0.10 -0.04 2.03 2.37 2gagB1 MET 265 HG2 0.18 0.03 -0.07 -0.04 2.63 2.73 2gagB1 MET 265 HG3 0.13 -0.03 -0.35 -0.04 2.56 2.27 2gagB1 MET 265 HE3 -0.16 0.03 -0.06 -0.04 2.10 1.87 2gagB1 SER 266 H 0.26 0.63 0.33 -0.55 8.46 9.13 2gagB1 SER 266 HA 0.23 0.07 0.87 -0.75 4.49 4.91 2gagB1 SER 266 HB2 0.27 0.05 -0.06 -0.04 3.95 4.17 2gagB1 SER 266 HB3 0.19 0.29 0.09 -0.04 3.93 4.46 2gagB1 ASN 267 H 0.20 0.19 0.10 -0.55 8.53 8.48 2gagB1 ASN 267 HA 0.09 0.17 0.61 -0.75 4.76 4.88 2gagB1 ASN 267 HB2 0.11 -0.04 0.11 -0.04 2.88 3.02 2gagB1 ASN 267 HB3 0.01 -0.02 -0.05 -0.04 2.79 2.70 2gagB1 ASN 267 HD21 0.06 0.30 0.06 -0.04 7.03 7.41 2gagB1 ASN 267 HD22 0.06 -0.09 -0.01 -0.04 7.74 7.66 2gagB1 HIS 268 H 0.22 0.04 -0.03 -0.55 8.41 8.09 2gagB1 HIS 268 HA -0.10 0.14 0.42 -0.75 4.63 4.33 2gagB1 HIS 268 HB2 0.02 -0.12 0.06 -0.04 3.26 3.18 2gagB1 HIS 268 HB3 -0.27 0.09 -0.07 -0.04 3.20 2.92 2gagB1 HIS 268 HD2 -0.70 0.10 -0.13 -0.04 6.97 6.20 2gagB1 HIS 268 HE1 -0.26 -0.00 -0.02 -0.04 7.75 7.42 2gagB1 ILE 269 H -0.09 0.10 -0.34 -0.55 8.25 7.37 2gagB1 ILE 269 HA -0.06 0.12 0.59 -0.75 4.18 4.08 2gagB1 ILE 269 HB -0.19 -0.01 0.10 -0.04 1.89 1.75 2gagB1 ILE 269 HG12 0.03 0.05 -0.06 -0.04 1.49 1.46 2gagB1 ILE 269 HG13 -0.48 -0.12 -0.24 -0.04 1.21 0.32 2gagB1 ILE 269 HG23 -0.01 0.01 -0.00 -0.04 0.93 0.89 2gagB1 ILE 269 HD13 0.00 0.00 -0.04 -0.04 0.88 0.80 2gagB1 HIS 270 H 0.07 0.17 -0.34 -0.55 8.41 7.77 2gagB1 HIS 270 HA 0.02 0.27 0.22 -0.75 4.63 4.39 2gagB1 HIS 270 HB2 -0.03 0.13 0.03 -0.04 3.26 3.35 2gagB1 HIS 270 HB3 -0.04 -0.08 0.11 -0.04 3.20 3.14 2gagB1 HIS 270 HD2 -0.00 -0.08 0.05 -0.04 6.97 6.89 2gagB1 HIS 270 HE1 0.25 0.35 -0.12 -0.04 7.75 8.18 2gagB1 VAL 271 H 0.03 0.44 0.40 -0.55 8.24 8.56 2gagB1 VAL 271 HA -0.54 0.13 0.63 -0.75 4.13 3.60 2gagB1 VAL 271 HB -0.11 0.11 0.00 -0.04 2.12 2.08 2gagB1 VAL 271 HG13 0.11 0.03 -0.26 -0.04 0.97 0.80 2gagB1 VAL 271 HG23 -0.15 0.00 0.06 -0.04 0.95 0.82 2gagB1 TYR 272 H -0.62 0.50 0.47 -0.55 8.29 8.09 2gagB1 TYR 272 HA 0.11 0.32 0.95 -0.75 4.56 5.18 2gagB1 TYR 272 HB2 0.05 0.02 0.13 -0.04 3.06 3.22 2gagB1 TYR 272 HB3 0.07 -0.06 0.28 -0.04 2.98 3.23 2gagB1 TYR 272 HD2 0.01 0.05 -0.04 -0.04 7.15 7.13 2gagB1 TYR 272 HE2 -0.02 -0.02 -0.01 -0.04 6.85 6.75 2gagB1 VAL 273 H 0.24 0.62 0.45 -0.55 8.24 9.00 2gagB1 VAL 273 HA 0.10 0.33 1.05 -0.75 4.13 4.85 2gagB1 VAL 273 HB -0.02 -0.01 -0.23 -0.04 2.12 1.82 2gagB1 VAL 273 HG13 0.01 -0.00 -0.09 -0.04 0.97 0.85 2gagB1 VAL 273 HG23 -0.09 0.00 -0.10 -0.04 0.95 0.72 2gagB1 SER 274 H 0.06 0.45 0.45 -0.55 8.46 8.88 2gagB1 SER 274 HA -0.12 0.31 0.76 -0.75 4.49 4.69 2gagB1 SER 274 HB2 -0.07 0.07 0.00 -0.04 3.95 3.91 2gagB1 SER 274 HB3 0.01 -0.03 -0.07 -0.04 3.93 3.80 2gagB1 GLN 275 H -0.11 0.37 0.09 -0.55 8.47 8.28 2gagB1 GLN 275 HA 0.02 0.16 0.92 -0.75 4.36 4.70 2gagB1 GLN 275 HB2 0.12 -0.10 -0.01 -0.04 2.15 2.13 2gagB1 GLN 275 HB3 0.05 0.16 0.22 -0.04 2.02 2.40 2gagB1 GLN 275 HG2 0.05 0.14 -0.29 -0.04 2.40 2.26 2gagB1 GLN 275 HG3 0.06 0.02 -0.42 -0.04 2.39 2.01 2gagB1 GLN 275 HE21 0.15 0.25 -0.30 -0.04 6.97 7.02 2gagB1 GLN 275 HE22 0.14 0.52 0.03 -0.04 7.69 8.33 2gagB1 ALA 276 H 0.01 0.51 0.12 -0.55 8.40 8.50 2gagB1 ALA 276 HA 0.01 0.06 0.29 -0.75 4.34 3.94 2gagB1 ALA 276 HB3 -0.00 -0.04 0.07 -0.04 1.41 1.39 2gagB1 HIS 277 H 0.11 0.10 0.13 -0.55 8.41 8.21 2gagB1 HIS 277 HA 0.01 0.18 0.38 -0.75 4.63 4.44 2gagB1 HIS 277 HB2 0.01 0.05 0.12 -0.04 3.26 3.40 2gagB1 HIS 277 HB3 0.02 -0.11 0.12 -0.04 3.20 3.18 2gagB1 HIS 277 HD2 0.05 -0.06 -0.08 -0.04 6.97 6.83 2gagB1 HIS 277 HE1 0.01 0.01 -0.01 -0.04 7.75 7.72 2gagB1 LYS 278 H 0.04 -0.04 -0.17 -0.55 8.42 7.70 2gagB1 LYS 278 HA -0.13 0.15 0.34 -0.75 4.32 3.93 2gagB1 LYS 278 HB2 0.03 -0.02 0.07 -0.04 1.87 1.91 2gagB1 LYS 278 HB3 0.00 -0.10 -0.01 -0.04 1.79 1.64 2gagB1 LYS 278 HG2 -0.01 -0.03 -0.09 -0.04 1.46 1.29 2gagB1 LYS 278 HG3 -0.01 0.09 0.09 -0.04 1.46 1.58 2gagB1 LYS 278 HD2 0.03 0.00 -0.01 -0.04 1.69 1.67 2gagB1 LYS 278 HD3 0.06 0.02 0.01 -0.04 1.68 1.72 2gagB1 LYS 278 HE2 0.05 -0.00 -0.01 -0.04 2.99 2.99 2gagB1 LYS 278 HE3 0.03 -0.04 -0.01 -0.04 2.99 2.92 2gagB1 GLY 279 H -0.01 0.22 -0.64 -0.55 8.43 7.45 2gagB1 GLY 279 HA2 0.01 0.17 0.22 -0.51 4.01 3.89 2gagB1 GLY 279 HA3 -0.01 0.15 0.87 -0.51 4.01 4.51 2gagB1 GLU 280 H 0.01 -0.03 -0.11 -0.55 8.60 7.92 2gagB1 GLU 280 HA 0.09 0.34 0.76 -0.75 4.29 4.71 2gagB1 GLU 280 HB2 0.05 0.21 -0.08 -0.04 2.09 2.22 2gagB1 GLU 280 HB3 0.02 -0.07 -0.17 -0.04 1.99 1.72 2gagB1 GLU 280 HG2 0.05 0.01 -0.50 -0.04 2.34 1.86 2gagB1 GLU 280 HG3 0.06 0.04 -0.06 -0.04 2.34 2.35 2gagB1 LEU 281 H 0.03 0.14 0.23 -0.55 8.37 8.22 2gagB1 LEU 281 HA -0.05 0.29 0.84 -0.75 4.35 4.68 2gagB1 LEU 281 HB2 -0.17 -0.12 0.16 -0.04 1.64 1.46 2gagB1 LEU 281 HB3 -0.28 0.04 0.01 -0.04 1.64 1.37 2gagB1 LEU 281 HG -0.19 0.03 0.08 -0.04 1.64 1.51 2gagB1 LEU 281 HD13 -1.15 -0.00 -0.03 -0.04 0.93 -0.30 2gagB1 LEU 281 HD23 -0.25 0.01 -0.09 -0.04 0.89 0.53 2gagB1 VAL 282 H -0.00 0.64 0.43 -0.55 8.24 8.77 2gagB1 VAL 282 HA 0.09 0.21 0.99 -0.75 4.13 4.67 2gagB1 VAL 282 HB 0.04 -0.02 0.21 -0.04 2.12 2.32 2gagB1 VAL 282 HG13 0.16 -0.01 -0.04 -0.04 0.97 1.04 2gagB1 VAL 282 HG23 0.05 0.00 -0.11 -0.04 0.95 0.85 2gagB1 MET 283 H -0.06 0.65 0.41 -0.55 8.47 8.92 2gagB1 MET 283 HA -0.03 0.37 1.28 -0.75 4.52 5.39 2gagB1 MET 283 HB2 -0.12 -0.05 -0.18 -0.04 2.15 1.76 2gagB1 MET 283 HB3 -0.15 -0.05 -0.01 -0.04 2.03 1.79 2gagB1 MET 283 HG2 -0.25 -0.01 -0.03 -0.04 2.63 2.30 2gagB1 MET 283 HG3 -0.15 0.10 0.07 -0.04 2.56 2.54 2gagB1 MET 283 HE3 -0.11 -0.00 -0.11 -0.04 2.10 1.84 2gagB1 GLY 284 H -0.47 0.55 0.50 -0.55 8.43 8.46 2gagB1 GLY 284 HA2 -0.33 0.06 0.63 -0.51 4.01 3.87 2gagB1 GLY 284 HA3 -0.12 0.05 0.48 -0.51 4.01 3.91 2gagB1 ALA 285 H -0.27 0.25 0.09 -0.55 8.40 7.93 2gagB1 ALA 285 HA -0.95 0.12 0.60 -0.75 4.34 3.35 2gagB1 ALA 285 HB3 -0.39 0.03 0.07 -0.04 1.41 1.08 2gagB1 GLY 286 H 0.00 0.11 0.15 -0.55 8.43 8.15 2gagB1 GLY 286 HA2 0.28 0.06 0.55 -0.51 4.01 4.39 2gagB1 GLY 286 HA3 0.18 0.00 0.38 -0.51 4.01 4.07 2gagB1 ILE 287 H 0.07 0.52 0.22 -0.55 8.25 8.50 2gagB1 ILE 287 HA -0.02 0.01 0.63 -0.75 4.18 4.04 2gagB1 ILE 287 HB -0.08 0.18 0.14 -0.04 1.89 2.08 2gagB1 ILE 287 HG12 -0.01 0.19 0.15 -0.04 1.49 1.78 2gagB1 ILE 287 HG13 -0.13 -0.11 -0.65 -0.04 1.21 0.28 2gagB1 ILE 287 HG23 0.02 -0.02 -0.00 -0.04 0.93 0.88 2gagB1 ILE 287 HD13 -0.33 0.01 -0.07 -0.04 0.88 0.45 2gagB1 ASP 288 H -0.13 0.65 0.26 -0.55 8.40 8.63 2gagB1 ASP 288 HA -0.12 0.02 0.75 -0.75 4.63 4.52 2gagB1 ASP 288 HB2 -0.33 0.09 0.22 -0.04 2.71 2.66 2gagB1 ASP 288 HB3 -0.71 -0.06 0.13 -0.04 2.70 2.02 2gagB1 SER 289 H -0.08 0.09 0.12 -0.55 8.46 8.04 2gagB1 SER 289 HA -0.25 0.13 0.37 -0.75 4.49 3.99 2gagB1 SER 289 HB2 -0.00 0.03 0.04 -0.04 3.95 3.97 2gagB1 SER 289 HB3 -0.03 0.01 0.06 -0.04 3.93 3.93 2gagB1 TYR 290 H -0.27 -0.05 -0.13 -0.55 8.29 7.29 2gagB1 TYR 290 HA 0.12 0.11 0.62 -0.75 4.56 4.65 2gagB1 TYR 290 HB2 0.06 0.05 0.12 -0.04 3.06 3.25 2gagB1 TYR 290 HB3 0.06 -0.03 0.08 -0.04 2.98 3.05 2gagB1 TYR 290 HD2 0.06 0.19 -0.13 -0.04 7.15 7.22 2gagB1 TYR 290 HE2 0.06 -0.04 0.01 -0.04 6.85 6.84 2gagB1 ASN 291 H 0.17 0.06 0.19 -0.55 8.53 8.40 2gagB1 ASN 291 HA -0.27 0.30 0.69 -0.75 4.76 4.72 2gagB1 ASN 291 HB2 0.04 -0.05 0.18 -0.04 2.88 3.00 2gagB1 ASN 291 HB3 -0.05 -0.02 0.13 -0.04 2.79 2.81 2gagB1 ASN 291 HD21 -0.07 0.02 0.06 -0.04 7.03 7.00 2gagB1 ASN 291 HD22 -0.03 -0.01 0.08 -0.04 7.74 7.74 2gagB1 GLY 292 H -0.21 0.61 0.33 -0.55 8.43 8.61 2gagB1 GLY 292 HA2 0.15 0.02 0.52 -0.51 4.01 4.19 2gagB1 GLY 292 HA3 0.12 0.06 0.36 -0.51 4.01 4.03 2gagB1 TYR 293 H 0.26 0.21 0.10 -0.55 8.29 8.31 2gagB1 TYR 293 HA -0.05 0.15 0.73 -0.75 4.56 4.64 2gagB1 TYR 293 HB2 -0.02 0.04 0.02 -0.04 3.06 3.06 2gagB1 TYR 293 HB3 -0.07 0.02 0.13 -0.04 2.98 3.02 2gagB1 TYR 293 HD2 -0.27 -0.03 -0.07 -0.04 7.15 6.74 2gagB1 TYR 293 HE2 -0.22 0.02 -0.00 -0.04 6.85 6.60 2gagB1 GLY 294 H 0.12 0.09 -0.09 -0.55 8.43 8.01 2gagB1 GLY 294 HA2 0.11 0.17 0.45 -0.51 4.01 4.23 2gagB1 GLY 294 HA3 0.11 0.04 0.28 -0.51 4.01 3.93 2gagB1 GLN 295 H 0.07 0.04 -0.49 -0.55 8.47 7.54 2gagB1 GLN 295 HA 0.08 0.09 -0.04 -0.75 4.36 3.73 2gagB1 GLN 295 HB2 0.12 0.19 0.11 -0.04 2.15 2.53 2gagB1 GLN 295 HB3 0.13 0.18 0.07 -0.04 2.02 2.36 2gagB1 GLN 295 HG2 0.09 -0.07 -0.34 -0.04 2.40 2.04 2gagB1 GLN 295 HG3 0.11 0.08 -0.28 -0.04 2.39 2.26 2gagB1 GLN 295 HE21 0.03 -0.01 0.02 -0.04 6.97 6.97 2gagB1 GLN 295 HE22 0.09 0.04 -0.04 -0.04 7.69 7.74 2gagB1 ARG 296 H 0.08 0.15 -0.15 -0.55 8.46 7.99 2gagB1 ARG 296 HA 0.08 0.10 0.44 -0.75 4.34 4.20 2gagB1 ARG 296 HB2 0.09 0.00 0.00 -0.04 1.90 1.95 2gagB1 ARG 296 HB3 0.10 0.24 -0.36 -0.04 1.80 1.73 2gagB1 ARG 296 HG2 0.10 -0.19 -0.31 -0.04 1.67 1.23 2gagB1 ARG 296 HG3 0.10 -0.05 -0.38 -0.04 1.67 1.31 2gagB1 ARG 296 HD2 0.08 0.01 -0.09 -0.04 3.22 3.17 2gagB1 ARG 296 HD3 0.09 0.15 -0.09 -0.04 3.22 3.32 2gagB1 GLY 297 H 0.06 0.34 0.11 -0.55 8.43 8.39 2gagB1 GLY 297 HA2 0.15 0.13 0.61 -0.51 4.01 4.40 2gagB1 GLY 297 HA3 0.03 0.03 0.25 -0.51 4.01 3.81 2gagB1 ALA 298 H 0.05 0.11 0.15 -0.55 8.40 8.16 2gagB1 ALA 298 HA 0.08 0.17 0.55 -0.75 4.34 4.38 2gagB1 ALA 298 HB3 0.03 0.01 0.12 -0.04 1.41 1.54 2gagB1 PHE 299 H 0.20 0.21 0.19 -0.55 8.34 8.39 2gagB1 PHE 299 HA -0.06 0.12 0.41 -0.75 4.62 4.33 2gagB1 PHE 299 HB2 0.00 0.08 0.15 -0.04 3.15 3.34 2gagB1 PHE 299 HB3 0.02 0.02 0.07 -0.04 3.06 3.13 2gagB1 PHE 299 HD2 0.00 0.01 -0.04 -0.04 7.28 7.22 2gagB1 PHE 299 HE2 0.00 0.05 -0.03 -0.04 7.38 7.36 2gagB1 PHE 299 HZ 0.00 0.08 -0.05 -0.04 7.32 7.31 2gagB1 HIS 300 H 0.03 0.10 -0.20 -0.55 8.41 7.80 2gagB1 HIS 300 HA -0.03 0.09 0.42 -0.75 4.63 4.35 2gagB1 HIS 300 HB2 0.01 0.07 0.07 -0.04 3.26 3.36 2gagB1 HIS 300 HB3 0.05 0.03 0.09 -0.04 3.20 3.33 2gagB1 HIS 300 HD2 0.06 -0.01 0.02 -0.04 6.97 6.99 2gagB1 HIS 300 HE1 0.04 0.03 -0.02 -0.04 7.75 7.76 2gagB1 VAL 301 H -0.51 0.27 -0.35 -0.55 8.24 7.10 2gagB1 VAL 301 HA -0.09 0.07 0.41 -0.75 4.13 3.76 2gagB1 VAL 301 HB -0.24 0.09 0.04 -0.04 2.12 1.97 2gagB1 VAL 301 HG13 -0.14 0.01 -0.12 -0.04 0.97 0.68 2gagB1 VAL 301 HG23 -0.26 -0.02 -0.01 -0.04 0.95 0.62 2gagB1 ILE 302 H -0.40 0.19 -0.19 -0.55 8.25 7.29 2gagB1 ILE 302 HA -0.31 0.07 0.37 -0.75 4.18 3.55 2gagB1 ILE 302 HB -1.50 0.11 0.12 -0.04 1.89 0.58 2gagB1 ILE 302 HG12 -0.33 -0.06 0.03 -0.04 1.49 1.08 2gagB1 ILE 302 HG13 -0.24 0.01 0.00 -0.04 1.21 0.94 2gagB1 ILE 302 HG23 -0.33 0.01 -0.12 -0.04 0.93 0.44 2gagB1 ILE 302 HD13 -0.22 0.01 -0.10 -0.04 0.88 0.52 2gagB1 GLN 303 H -0.47 0.48 -0.05 -0.55 8.47 7.88 2gagB1 GLN 303 HA -0.17 0.06 0.39 -0.75 4.36 3.89 2gagB1 GLN 303 HB2 -0.04 0.04 0.18 -0.04 2.15 2.29 2gagB1 GLN 303 HB3 -0.01 0.01 -0.02 -0.04 2.02 1.96 2gagB1 GLN 303 HG2 0.11 0.03 0.01 -0.04 2.40 2.52 2gagB1 GLN 303 HG3 -0.12 0.04 -0.04 -0.04 2.39 2.22 2gagB1 GLN 303 HE21 0.10 -0.01 -0.01 -0.04 6.97 7.00 2gagB1 GLN 303 HE22 0.08 0.03 -0.01 -0.04 7.69 7.75 2gagB1 GLU 304 H -0.09 0.54 -0.19 -0.55 8.60 8.31 2gagB1 GLU 304 HA -0.03 0.02 0.46 -0.75 4.29 3.99 2gagB1 GLU 304 HB2 -0.03 0.10 0.17 -0.04 2.09 2.29 2gagB1 GLU 304 HB3 -0.01 -0.02 0.03 -0.04 1.99 1.95 2gagB1 GLU 304 HG2 0.01 -0.03 0.05 -0.04 2.34 2.32 2gagB1 GLU 304 HG3 0.04 0.11 0.08 -0.04 2.34 2.53 2gagB1 GLN 305 H -0.14 0.40 -0.15 -0.55 8.47 8.03 2gagB1 GLN 305 HA -0.10 0.19 0.55 -0.75 4.36 4.25 2gagB1 GLN 305 HB2 -0.21 0.01 0.13 -0.04 2.15 2.03 2gagB1 GLN 305 HB3 -0.21 -0.03 0.11 -0.04 2.02 1.85 2gagB1 GLN 305 HG2 -0.21 0.12 0.14 -0.04 2.40 2.41 2gagB1 GLN 305 HG3 -0.19 -0.01 -0.20 -0.04 2.39 1.95 2gagB1 GLN 305 HE21 -0.25 -0.07 -0.19 -0.04 6.97 6.42 2gagB1 GLN 305 HE22 -0.23 0.24 -0.28 -0.04 7.69 7.38 2gagB1 MET 306 H -0.11 0.41 -0.39 -0.55 8.47 7.83 2gagB1 MET 306 HA -0.04 0.05 0.47 -0.75 4.52 4.24 2gagB1 MET 306 HB2 -0.06 0.16 0.19 -0.04 2.15 2.39 2gagB1 MET 306 HB3 -0.02 -0.02 -0.02 -0.04 2.03 1.93 2gagB1 MET 306 HG2 -0.13 0.12 -0.02 -0.04 2.63 2.56 2gagB1 MET 306 HG3 -0.06 -0.08 -0.07 -0.04 2.56 2.30 2gagB1 MET 306 HE3 -0.09 -0.01 -0.15 -0.04 2.10 1.81 2gagB1 ALA 307 H -0.03 0.41 -0.14 -0.55 8.40 8.10 2gagB1 ALA 307 HA 0.00 0.05 0.40 -0.75 4.34 4.03 2gagB1 ALA 307 HB3 -0.01 0.02 0.09 -0.04 1.41 1.47 2gagB1 ALA 308 H -0.02 0.44 -0.19 -0.55 8.40 8.09 2gagB1 ALA 308 HA 0.00 -0.03 0.34 -0.75 4.34 3.89 2gagB1 ALA 308 HB3 -0.01 0.05 -0.15 -0.04 1.41 1.26 2gagB1 ALA 309 H 0.03 0.60 -0.30 -0.55 8.40 8.18 2gagB1 ALA 309 HA 0.26 -0.01 0.29 -0.75 4.34 4.14 2gagB1 ALA 309 HB3 0.11 0.01 0.05 -0.04 1.41 1.54 2gagB1 VAL 310 H 0.06 0.57 -0.20 -0.55 8.24 8.12 2gagB1 VAL 310 HA 0.10 0.14 0.26 -0.75 4.13 3.87 2gagB1 VAL 310 HB 0.02 0.03 0.05 -0.04 2.12 2.18 2gagB1 VAL 310 HG13 0.01 -0.02 -0.09 -0.04 0.97 0.83 2gagB1 VAL 310 HG23 0.05 0.02 -0.11 -0.04 0.95 0.87 2gagB1 GLU 311 H 0.02 0.44 -0.29 -0.55 8.60 8.22 2gagB1 GLU 311 HA -0.03 0.04 0.45 -0.75 4.29 3.99 2gagB1 GLU 311 HB2 -0.01 0.12 0.14 -0.04 2.09 2.30 2gagB1 GLU 311 HB3 -0.03 -0.11 -0.00 -0.04 1.99 1.81 2gagB1 GLU 311 HG2 -0.01 0.09 0.03 -0.04 2.34 2.41 2gagB1 GLU 311 HG3 -0.02 -0.10 0.01 -0.04 2.34 2.18 2gagB1 LEU 312 H -0.03 0.51 -0.16 -0.55 8.37 8.15 2gagB1 LEU 312 HA -0.21 0.04 0.54 -0.75 4.35 3.97 2gagB1 LEU 312 HB2 -0.15 0.11 0.06 -0.04 1.64 1.62 2gagB1 LEU 312 HB3 -0.71 -0.09 -0.01 -0.04 1.64 0.80 2gagB1 LEU 312 HG -0.02 0.06 0.04 -0.04 1.64 1.68 2gagB1 LEU 312 HD13 0.06 -0.02 -0.08 -0.04 0.93 0.85 2gagB1 LEU 312 HD23 0.04 -0.03 -0.00 -0.04 0.89 0.86 2gagB1 PHE 313 H 0.01 0.53 -0.31 -0.55 8.34 8.02 2gagB1 PHE 313 HA -0.32 0.30 0.87 -0.75 4.62 4.71 2gagB1 PHE 313 HB2 -0.52 0.11 0.13 -0.04 3.15 2.84 2gagB1 PHE 313 HB3 -1.44 -0.12 0.01 -0.04 3.06 1.47 2gagB1 PHE 313 HD2 -0.32 0.08 -0.13 -0.04 7.28 6.86 2gagB1 PHE 313 HE2 -0.14 -0.02 -0.14 -0.04 7.38 7.04 2gagB1 PHE 313 HZ -0.01 -0.03 -0.10 -0.04 7.32 7.14 2gagB1 PRO 314 HA -0.03 0.16 0.44 -0.51 4.44 4.49 2gagB1 PRO 314 HB2 -0.07 -0.01 0.06 -0.04 2.28 2.23 2gagB1 PRO 314 HB3 -0.04 -0.03 0.09 -0.04 2.02 2.00 2gagB1 PRO 314 HG2 -0.08 -0.04 0.05 -0.04 2.03 1.93 2gagB1 PRO 314 HG3 -0.06 0.11 0.06 -0.04 2.03 2.10 2gagB1 PRO 314 HD2 -0.14 0.25 0.15 -0.04 3.68 3.89 2gagB1 PRO 314 HD3 -0.15 0.20 -0.40 -0.04 3.65 3.25 2gagB1 ILE 315 H -0.14 0.19 -0.34 -0.55 8.25 7.41 2gagB1 ILE 315 HA -0.04 0.04 0.35 -0.75 4.18 3.77 2gagB1 ILE 315 HB -0.09 0.02 0.06 -0.04 1.89 1.85 2gagB1 ILE 315 HG12 -0.02 -0.01 -0.01 -0.04 1.49 1.41 2gagB1 ILE 315 HG13 -0.04 -0.03 0.08 -0.04 1.21 1.18 2gagB1 ILE 315 HG23 -0.25 0.01 -0.16 -0.04 0.93 0.49 2gagB1 ILE 315 HD13 -0.02 0.01 -0.02 -0.04 0.88 0.81 2gagB1 PHE 316 H -0.06 0.72 -0.36 -0.55 8.34 8.09 2gagB1 PHE 316 HA -0.19 0.06 0.53 -0.75 4.62 4.27 2gagB1 PHE 316 HB2 -0.02 0.22 -0.06 -0.04 3.15 3.25 2gagB1 PHE 316 HB3 -0.11 -0.09 0.03 -0.04 3.06 2.85 2gagB1 PHE 316 HD2 -0.21 0.03 -0.21 -0.04 7.28 6.85 2gagB1 PHE 316 HE2 -0.78 -0.01 -0.13 -0.04 7.38 6.42 2gagB1 PHE 316 HZ -0.75 -0.00 -0.13 -0.04 7.32 6.39 2gagB1 ALA 317 H 0.02 0.51 -0.32 -0.55 8.40 8.07 2gagB1 ALA 317 HA 0.02 0.00 0.35 -0.75 4.34 3.96 2gagB1 ALA 317 HB3 -0.01 -0.01 0.09 -0.04 1.41 1.44 2gagB1 ARG 318 H -0.07 0.15 -0.25 -0.55 8.46 7.73 2gagB1 ARG 318 HA -0.19 0.41 1.29 -0.75 4.34 5.09 2gagB1 ARG 318 HB2 -0.05 -0.02 0.06 -0.04 1.90 1.85 2gagB1 ARG 318 HB3 -0.10 -0.04 0.16 -0.04 1.80 1.78 2gagB1 ARG 318 HG2 -0.03 0.11 -0.10 -0.04 1.67 1.61 2gagB1 ARG 318 HG3 -0.02 -0.07 -0.25 -0.04 1.67 1.29 2gagB1 ARG 318 HD2 0.03 -0.01 -0.01 -0.04 3.22 3.18 2gagB1 ARG 318 HD3 0.05 -0.02 -0.01 -0.04 3.22 3.21 2gagB1 ALA 319 H -0.17 0.37 -0.34 -0.55 8.40 7.71 2gagB1 ALA 319 HA -0.26 0.05 0.58 -0.75 4.34 3.96 2gagB1 ALA 319 HB3 -0.26 0.00 0.05 -0.04 1.41 1.16 2gagB1 HIS 320 H 0.26 0.07 0.14 -0.55 8.41 8.34 2gagB1 HIS 320 HA 0.06 0.25 0.93 -0.75 4.63 5.12 2gagB1 HIS 320 HB2 0.09 -0.08 -0.04 -0.04 3.26 3.19 2gagB1 HIS 320 HB3 0.07 0.06 -0.01 -0.04 3.20 3.27 2gagB1 HIS 320 HD2 0.06 -0.02 -0.04 -0.04 6.97 6.91 2gagB1 HIS 320 HE1 0.12 -0.03 -0.00 -0.04 7.75 7.79 2gagB1 VAL 321 H 0.13 0.15 0.09 -0.55 8.24 8.05 2gagB1 VAL 321 HA 0.07 0.11 0.59 -0.75 4.13 4.14 2gagB1 VAL 321 HB 0.13 -0.02 0.09 -0.04 2.12 2.27 2gagB1 VAL 321 HG13 0.09 -0.01 -0.18 -0.04 0.97 0.83 2gagB1 VAL 321 HG23 0.04 0.01 -0.04 -0.04 0.95 0.92 2gagB1 LEU 322 H 0.10 0.67 0.49 -0.55 8.37 9.08 2gagB1 LEU 322 HA 0.08 0.14 0.79 -0.75 4.35 4.60 2gagB1 LEU 322 HB2 0.07 -0.08 -0.23 -0.04 1.64 1.37 2gagB1 LEU 322 HB3 0.10 0.13 -0.12 -0.04 1.64 1.70 2gagB1 LEU 322 HG 0.07 -0.02 -0.25 -0.04 1.64 1.40 2gagB1 LEU 322 HD13 0.03 -0.01 0.04 -0.04 0.93 0.94 2gagB1 LEU 322 HD23 0.03 -0.01 -0.08 -0.04 0.89 0.78 2gagB1 ARG 323 H 0.14 0.31 0.28 -0.55 8.46 8.63 2gagB1 ARG 323 HA 0.15 0.08 0.60 -0.75 4.34 4.41 2gagB1 ARG 323 HB2 0.13 0.11 -0.19 -0.04 1.90 1.91 2gagB1 ARG 323 HB3 0.25 -0.05 0.01 -0.04 1.80 1.97 2gagB1 ARG 323 HG2 0.36 0.09 -0.13 -0.04 1.67 1.95 2gagB1 ARG 323 HG3 0.17 -0.00 0.13 -0.04 1.67 1.93 2gagB1 ARG 323 HD2 0.08 0.00 -0.01 -0.04 3.22 3.25 2gagB1 ARG 323 HD3 0.09 -0.03 -0.05 -0.04 3.22 3.18 2gagB1 THR 324 H 0.19 0.22 0.25 -0.55 8.28 8.39 2gagB1 THR 324 HA -0.06 0.27 1.18 -0.75 4.39 5.02 2gagB1 THR 324 HB -0.04 0.04 0.18 -0.04 4.32 4.46 2gagB1 THR 324 HG23 0.10 -0.02 -0.11 -0.04 1.22 1.15 2gagB1 TRP 325 H -0.36 0.55 0.44 -0.55 7.97 8.05 2gagB1 TRP 325 HA 0.05 0.10 0.54 -0.75 4.62 4.56 2gagB1 TRP 325 HB2 0.06 -0.00 0.24 -0.04 3.23 3.49 2gagB1 TRP 325 HB3 0.06 0.09 -0.13 -0.04 3.23 3.20 2gagB1 TRP 325 HD1 0.03 0.04 -0.18 -0.04 7.22 7.06 2gagB1 TRP 325 HE1 0.02 0.38 0.03 -0.04 10.20 10.59 2gagB1 TRP 325 HE3 0.05 -0.04 -0.46 -0.04 7.59 7.10 2gagB1 TRP 325 HZ2 0.06 0.09 -0.22 -0.04 7.44 7.32 2gagB1 TRP 325 HZ3 0.03 -0.01 -0.18 -0.04 7.13 6.93 2gagB1 TRP 325 HH2 0.03 0.02 -0.18 -0.04 7.19 7.02 2gagB1 GLY 326 H 0.39 0.38 0.29 -0.55 8.43 8.94 2gagB1 GLY 326 HA2 -0.00 0.21 0.74 -0.51 4.01 4.45 2gagB1 GLY 326 HA3 0.07 -0.10 0.08 -0.51 4.01 3.55 2gagB1 GLY 327 H 0.07 0.34 0.26 -0.55 8.43 8.56 2gagB1 GLY 327 HA2 0.10 0.24 0.80 -0.51 4.01 4.64 2gagB1 GLY 327 HA3 0.09 -0.03 0.31 -0.51 4.01 3.86 2gagB1 ILE 328 H 0.01 0.10 0.09 -0.55 8.25 7.90 2gagB1 ILE 328 HA -0.08 0.40 0.95 -0.75 4.18 4.70 2gagB1 ILE 328 HB -0.05 -0.18 0.21 -0.04 1.89 1.83 2gagB1 ILE 328 HG12 -0.03 0.01 -0.16 -0.04 1.49 1.27 2gagB1 ILE 328 HG13 0.03 -0.12 -0.41 -0.04 1.21 0.66 2gagB1 ILE 328 HG23 -0.39 0.06 -0.06 -0.04 0.93 0.50 2gagB1 ILE 328 HD13 0.10 0.03 -0.03 -0.04 0.88 0.94 2gagB1 VAL 329 H -0.04 0.76 0.22 -0.55 8.24 8.64 2gagB1 VAL 329 HA -0.00 0.04 0.90 -0.75 4.13 4.31 2gagB1 VAL 329 HB 0.04 -0.14 -0.36 -0.04 2.12 1.61 2gagB1 VAL 329 HG13 0.03 0.01 -0.20 -0.04 0.97 0.76 2gagB1 VAL 329 HG23 0.04 0.07 -0.08 -0.04 0.95 0.94 2gagB1 ASP 330 H 0.01 0.06 0.13 -0.55 8.40 8.05 2gagB1 ASP 330 HA -0.05 0.38 0.80 -0.75 4.63 5.00 2gagB1 ASP 330 HB2 -0.00 0.03 -0.03 -0.04 2.71 2.66 2gagB1 ASP 330 HB3 -0.03 0.10 -0.08 -0.04 2.70 2.65 2gagB1 THR 331 H 0.03 0.72 0.34 -0.55 8.28 8.81 2gagB1 THR 331 HA 0.03 0.11 0.92 -0.75 4.39 4.70 2gagB1 THR 331 HB 0.04 0.09 0.04 -0.04 4.32 4.45 2gagB1 THR 331 HG23 0.05 -0.01 -0.18 -0.04 1.22 1.04 2gagB1 THR 332 H 0.02 0.15 0.17 -0.55 8.28 8.07 2gagB1 THR 332 HA -0.06 0.38 0.95 -0.75 4.39 4.91 2gagB1 THR 332 HB 0.07 -0.05 0.17 -0.04 4.32 4.47 2gagB1 THR 332 HG23 -0.00 0.05 -0.06 -0.04 1.22 1.17 2gagB1 MET 333 H -0.08 0.28 0.18 -0.55 8.47 8.30 2gagB1 MET 333 HA 0.15 0.16 0.44 -0.75 4.52 4.51 2gagB1 MET 333 HB2 0.10 0.01 0.10 -0.04 2.15 2.32 2gagB1 MET 333 HB3 0.12 0.03 0.08 -0.04 2.03 2.22 2gagB1 MET 333 HG2 -0.08 0.01 0.03 -0.04 2.63 2.56 2gagB1 MET 333 HG3 -0.02 0.04 0.02 -0.04 2.56 2.56 2gagB1 MET 333 HE3 0.03 0.00 0.00 -0.04 2.10 2.09 2gagB1 ASP 334 H 0.24 0.09 -0.16 -0.55 8.40 8.02 2gagB1 ASP 334 HA 0.10 0.28 0.97 -0.75 4.63 5.22 2gagB1 ASP 334 HB2 -0.18 -0.05 -0.22 -0.04 2.71 2.22 2gagB1 ASP 334 HB3 0.03 0.06 -0.09 -0.04 2.70 2.67 2gagB1 ALA 335 H 0.05 0.20 -0.38 -0.55 8.40 7.72 2gagB1 ALA 335 HA -0.03 0.01 0.24 -0.75 4.34 3.80 2gagB1 ALA 335 HB3 -0.18 0.01 -0.08 -0.04 1.41 1.12 2gagB1 SER 336 H -0.02 -0.07 -0.29 -0.55 8.46 7.54 2gagB1 SER 336 HA -0.11 0.19 0.83 -0.75 4.49 4.66 2gagB1 SER 336 HB2 -0.06 -0.16 -0.01 -0.04 3.95 3.68 2gagB1 SER 336 HB3 0.17 0.11 -0.01 -0.04 3.93 4.16 2gagB1 PRO 337 HA -0.41 0.07 0.26 -0.51 4.44 3.86 2gagB1 PRO 337 HB2 -1.69 0.04 -0.12 -0.04 2.28 0.46 2gagB1 PRO 337 HB3 -2.16 -0.10 -0.16 -0.04 2.02 -0.45 2gagB1 PRO 337 HG2 -1.53 0.06 -0.09 -0.04 2.03 0.43 2gagB1 PRO 337 HG3 -2.42 0.02 -0.05 -0.04 2.03 -0.47 2gagB1 PRO 337 HD2 -0.67 0.07 0.14 -0.04 3.68 3.18 2gagB1 PRO 337 HD3 -0.64 0.15 0.09 -0.04 3.65 3.20 2gagB1 ILE 338 H -0.25 0.67 0.22 -0.55 8.25 8.34 2gagB1 ILE 338 HA 0.03 0.38 0.69 -0.75 4.18 4.53 2gagB1 ILE 338 HB 0.04 -0.17 -0.02 -0.04 1.89 1.70 2gagB1 ILE 338 HG12 0.22 0.15 -0.24 -0.04 1.49 1.57 2gagB1 ILE 338 HG13 0.08 -0.01 -0.44 -0.04 1.21 0.79 2gagB1 ILE 338 HG23 0.11 0.00 -0.24 -0.04 0.93 0.76 2gagB1 ILE 338 HD13 0.07 -0.04 -0.16 -0.04 0.88 0.71 2gagB1 ILE 339 H 0.03 0.66 0.09 -0.55 8.25 8.48 2gagB1 ILE 339 HA 0.10 0.19 1.04 -0.75 4.18 4.76 2gagB1 ILE 339 HB 0.05 0.03 0.20 -0.04 1.89 2.13 2gagB1 ILE 339 HG12 0.25 -0.03 -0.04 -0.04 1.49 1.64 2gagB1 ILE 339 HG13 0.10 -0.03 -0.28 -0.04 1.21 0.96 2gagB1 ILE 339 HG23 0.08 -0.02 -0.11 -0.04 0.93 0.84 2gagB1 ILE 339 HD13 -0.46 0.01 -0.15 -0.04 0.88 0.24 2gagB1 SER 340 H 0.10 0.59 0.25 -0.55 8.46 8.85 2gagB1 SER 340 HA 0.08 0.08 0.44 -0.75 4.49 4.34 2gagB1 SER 340 HB2 0.05 -0.09 0.24 -0.04 3.95 4.11 2gagB1 SER 340 HB3 0.07 0.24 -0.35 -0.04 3.93 3.84 2gagB1 LYS 341 H 0.07 0.09 0.17 -0.55 8.42 8.19 2gagB1 LYS 341 HA 0.06 0.14 0.58 -0.75 4.32 4.34 2gagB1 LYS 341 HB2 0.01 -0.07 0.07 -0.04 1.87 1.84 2gagB1 LYS 341 HB3 -0.05 0.13 0.15 -0.04 1.79 1.98 2gagB1 LYS 341 HG2 0.30 0.05 -0.09 -0.04 1.46 1.67 2gagB1 LYS 341 HG3 0.12 -0.13 -0.01 -0.04 1.46 1.40 2gagB1 LYS 341 HD2 0.09 0.13 -0.25 -0.04 1.69 1.62 2gagB1 LYS 341 HD3 0.04 -0.09 0.03 -0.04 1.68 1.63 2gagB1 LYS 341 HE2 -0.00 -0.04 0.04 -0.04 2.99 2.95 2gagB1 LYS 341 HE3 0.09 -0.02 0.04 -0.04 2.99 3.05 2gagB1 THR 342 H -0.27 0.40 0.28 -0.55 8.28 8.15 2gagB1 THR 342 HA -0.21 0.12 0.84 -0.75 4.39 4.39 2gagB1 THR 342 HB -1.10 -0.02 0.10 -0.04 4.32 3.26 2gagB1 THR 342 HG23 -0.43 -0.00 -0.28 -0.04 1.22 0.47 2gagB1 PRO 343 HA -0.10 0.08 0.48 -0.51 4.44 4.39 2gagB1 PRO 343 HB2 -0.07 0.09 0.01 -0.04 2.28 2.26 2gagB1 PRO 343 HB3 -0.04 0.02 0.13 -0.04 2.02 2.08 2gagB1 PRO 343 HG2 0.04 0.00 0.09 -0.04 2.03 2.11 2gagB1 PRO 343 HG3 -0.03 0.01 0.04 -0.04 2.03 2.02 2gagB1 PRO 343 HD2 -0.44 0.11 0.16 -0.04 3.68 3.47 2gagB1 PRO 343 HD3 -0.17 0.09 0.19 -0.04 3.65 3.72 2gagB1 ILE 344 H -0.37 -0.00 -0.40 -0.55 8.25 6.93 2gagB1 ILE 344 HA -0.14 0.29 0.80 -0.75 4.18 4.38 2gagB1 ILE 344 HB -0.33 -0.10 0.01 -0.04 1.89 1.43 2gagB1 ILE 344 HG12 -0.31 -0.16 -0.14 -0.04 1.49 0.84 2gagB1 ILE 344 HG13 -0.17 0.10 -0.15 -0.04 1.21 0.95 2gagB1 ILE 344 HG23 -0.14 0.01 -0.29 -0.04 0.93 0.47 2gagB1 ILE 344 HD13 -0.06 0.04 -0.18 -0.04 0.88 0.64 2gagB1 GLN 345 H -0.11 0.62 0.43 -0.55 8.47 8.87 2gagB1 GLN 345 HA -0.16 0.03 0.52 -0.75 4.36 4.00 2gagB1 GLN 345 HB2 -0.07 0.02 0.20 -0.04 2.15 2.26 2gagB1 GLN 345 HB3 -0.07 -0.03 0.25 -0.04 2.02 2.13 2gagB1 GLN 345 HG2 -0.03 -0.02 0.04 -0.04 2.40 2.34 2gagB1 GLN 345 HG3 -0.05 0.07 -0.12 -0.04 2.39 2.25 2gagB1 GLN 345 HE21 0.00 0.05 0.10 -0.04 6.97 7.08 2gagB1 GLN 345 HE22 -0.01 0.05 0.08 -0.04 7.69 7.77 2gagB1 ASN 346 H -0.22 0.13 0.26 -0.55 8.53 8.16 2gagB1 ASN 346 HA -0.19 0.02 0.42 -0.75 4.76 4.25 2gagB1 ASN 346 HB2 -0.06 0.17 0.17 -0.04 2.88 3.13 2gagB1 ASN 346 HB3 0.01 0.08 0.48 -0.04 2.79 3.31 2gagB1 ASN 346 HD21 0.01 -0.11 0.05 -0.04 7.03 6.94 2gagB1 ASN 346 HD22 0.00 0.13 0.08 -0.04 7.74 7.91 2gagB1 LEU 347 H -0.50 0.43 -0.31 -0.55 8.37 7.45 2gagB1 LEU 347 HA -0.26 0.28 1.02 -0.75 4.35 4.63 2gagB1 LEU 347 HB2 -0.26 -0.01 -0.08 -0.04 1.64 1.25 2gagB1 LEU 347 HB3 -0.40 0.03 0.05 -0.04 1.64 1.28 2gagB1 LEU 347 HG -0.31 -0.03 -0.28 -0.04 1.64 0.97 2gagB1 LEU 347 HD13 -0.15 0.04 -0.06 -0.04 0.93 0.71 2gagB1 LEU 347 HD23 -0.39 -0.03 -0.12 -0.04 0.89 0.31 2gagB1 TYR 348 H -0.04 0.60 0.41 -0.55 8.29 8.71 2gagB1 TYR 348 HA -0.08 0.19 0.94 -0.75 4.56 4.86 2gagB1 TYR 348 HB2 -0.02 -0.09 -0.01 -0.04 3.06 2.91 2gagB1 TYR 348 HB3 -0.02 0.00 -0.07 -0.04 2.98 2.85 2gagB1 TYR 348 HD2 -0.04 0.01 -0.23 -0.04 7.15 6.85 2gagB1 TYR 348 HE2 -0.04 0.04 -0.08 -0.04 6.85 6.73 2gagB1 VAL 349 H 0.12 0.73 0.29 -0.55 8.24 8.82 2gagB1 VAL 349 HA 0.13 0.07 1.10 -0.75 4.13 4.68 2gagB1 VAL 349 HB 0.19 0.03 -0.25 -0.04 2.12 2.05 2gagB1 VAL 349 HG13 0.15 0.05 -0.13 -0.04 0.97 1.00 2gagB1 VAL 349 HG23 0.20 -0.03 -0.14 -0.04 0.95 0.94 2gagB1 ASN 350 H 0.14 0.68 0.33 -0.55 8.53 9.13 2gagB1 ASN 350 HA 0.20 0.32 1.05 -0.75 4.76 5.58 2gagB1 ASN 350 HB2 0.15 0.05 0.00 -0.04 2.88 3.04 2gagB1 ASN 350 HB3 0.16 -0.01 0.26 -0.04 2.79 3.17 2gagB1 ASN 350 HD21 0.66 -0.06 -0.11 -0.04 7.03 7.48 2gagB1 ASN 350 HD22 0.26 -0.13 -0.04 -0.04 7.74 7.78 2gagB1 CYS 351 H 0.15 0.86 0.33 -0.55 8.50 9.29 2gagB1 CYS 351 HA 0.23 -0.07 0.56 -0.75 4.58 4.55 2gagB1 CYS 351 HB2 0.08 -0.12 0.12 -0.04 2.97 3.01 2gagB1 CYS 351 HB3 0.11 0.08 -0.21 -0.04 2.97 2.91 2gagB1 GLY 352 H 0.08 0.13 0.10 -0.55 8.43 8.19 2gagB1 GLY 352 HA2 0.01 0.12 0.18 -0.51 4.01 3.81 2gagB1 GLY 352 HA3 -0.04 0.19 0.36 -0.51 4.01 4.01 2gagB1 TRP 353 H 0.32 -0.01 -0.34 -0.55 7.97 7.39 2gagB1 TRP 353 HA 0.02 0.21 0.31 -0.75 4.62 4.40 2gagB1 TRP 353 HB2 0.02 -0.09 -0.04 -0.04 3.23 3.07 2gagB1 TRP 353 HB3 0.09 -0.07 -0.11 -0.04 3.23 3.10 2gagB1 TRP 353 HD1 0.10 -0.12 -0.21 -0.04 7.22 6.95 2gagB1 TRP 353 HE1 -0.02 0.05 -0.10 -0.04 10.20 10.10 2gagB1 TRP 353 HE3 0.06 0.02 -0.16 -0.04 7.59 7.47 2gagB1 TRP 353 HZ2 -0.30 0.03 -0.10 -0.04 7.44 7.04 2gagB1 TRP 353 HZ3 -0.60 0.05 -0.06 -0.04 7.13 6.49 2gagB1 TRP 353 HH2 -0.53 0.04 -0.12 -0.04 7.19 6.54 2gagB1 GLY 354 H 0.14 0.08 -0.29 -0.55 8.43 7.82 2gagB1 GLY 354 HA2 0.07 -0.08 -0.06 -0.51 4.01 3.43 2gagB1 GLY 354 HA3 0.06 0.05 0.12 -0.51 4.01 3.73 2gagB1 THR 355 H 0.04 0.21 0.11 -0.55 8.28 8.09 2gagB1 THR 355 HA 0.06 0.05 0.51 -0.75 4.39 4.25 2gagB1 THR 355 HB 0.03 0.06 0.08 -0.04 4.32 4.46 2gagB1 THR 355 HG23 0.01 -0.01 -0.05 -0.04 1.22 1.13 2gagB1 GLY 356 H 0.19 0.56 -0.16 -0.55 8.43 8.48 2gagB1 GLY 356 HA2 0.17 0.22 0.96 -0.51 4.01 4.85 2gagB1 GLY 356 HA3 0.25 0.11 0.30 -0.51 4.01 4.16 2gagB1 GLY 357 H 0.21 0.20 -0.27 -0.55 8.43 8.03 2gagB1 GLY 357 HA2 0.26 0.18 0.43 -0.51 4.01 4.36 2gagB1 GLY 357 HA3 0.05 -0.05 0.16 -0.51 4.01 3.66 2gagB1 PHE 358 H 0.26 0.17 -0.24 -0.55 8.34 7.99 2gagB1 PHE 358 HA 0.07 -0.00 0.28 -0.75 4.62 4.22 2gagB1 PHE 358 HB2 0.06 -0.06 0.02 -0.04 3.15 3.13 2gagB1 PHE 358 HB3 0.08 0.11 -0.00 -0.04 3.06 3.20 2gagB1 PHE 358 HD2 0.04 0.03 -0.23 -0.04 7.28 7.08 2gagB1 PHE 358 HE2 -0.03 0.11 -0.09 -0.04 7.38 7.33 2gagB1 PHE 358 HZ 0.04 0.03 -0.28 -0.04 7.32 7.06 2gagB1 LYS 359 H 0.27 0.18 -0.19 -0.55 8.42 8.13 2gagB1 LYS 359 HA 0.14 0.09 0.34 -0.75 4.32 4.14 2gagB1 LYS 359 HB2 0.19 -0.06 0.19 -0.04 1.87 2.15 2gagB1 LYS 359 HB3 0.16 0.24 0.23 -0.04 1.79 2.38 2gagB1 LYS 359 HG2 0.34 0.06 -0.00 -0.04 1.46 1.82 2gagB1 LYS 359 HG3 0.51 -0.01 -0.26 -0.04 1.46 1.66 2gagB1 LYS 359 HD2 -0.15 -0.03 -0.08 -0.04 1.69 1.38 2gagB1 LYS 359 HD3 0.14 0.20 0.00 -0.04 1.68 1.98 2gagB1 LYS 359 HE2 0.12 0.00 -0.14 -0.04 2.99 2.93 2gagB1 LYS 359 HE3 0.13 0.10 -0.06 -0.04 2.99 3.11 2gagB1 GLY 360 H 0.09 0.07 -0.67 -0.55 8.43 7.37 2gagB1 GLY 360 HA2 -0.07 0.13 0.54 -0.51 4.01 4.10 2gagB1 GLY 360 HA3 -0.50 -0.00 0.24 -0.51 4.01 3.24 2gagB1 THR 361 H -0.15 0.50 -0.48 -0.55 8.28 7.59 2gagB1 THR 361 HA -0.66 -0.11 0.22 -0.75 4.39 3.09 2gagB1 THR 361 HB -0.44 0.15 0.06 -0.04 4.32 4.04 2gagB1 THR 361 HG23 -0.44 -0.03 -0.24 -0.04 1.22 0.47 2gagB1 PRO 362 HA -0.14 0.07 0.44 -0.51 4.44 4.30 2gagB1 PRO 362 HB2 -0.43 0.06 0.09 -0.04 2.28 1.96 2gagB1 PRO 362 HB3 -0.27 0.05 0.00 -0.04 2.02 1.76 2gagB1 PRO 362 HG2 -2.36 0.15 0.03 -0.04 2.03 -0.20 2gagB1 PRO 362 HG3 -1.38 0.02 -0.03 -0.04 2.03 0.60 2gagB1 PRO 362 HD2 -0.47 0.24 -0.09 -0.04 3.68 3.32 2gagB1 PRO 362 HD3 -0.84 0.09 0.02 -0.04 3.65 2.88 2gagB1 GLY 363 H -0.31 0.21 -0.15 -0.55 8.43 7.62 2gagB1 GLY 363 HA2 -0.25 0.06 0.36 -0.51 4.01 3.66 2gagB1 GLY 363 HA3 -0.20 0.14 0.29 -0.51 4.01 3.72 2gagB1 ALA 364 H -0.53 0.73 -0.19 -0.55 8.40 7.86 2gagB1 ALA 364 HA -0.06 0.02 0.42 -0.75 4.34 3.96 2gagB1 ALA 364 HB3 -1.12 -0.00 0.01 -0.04 1.41 0.26 2gagB1 GLY 365 H -0.36 0.55 -0.14 -0.55 8.43 7.94 2gagB1 GLY 365 HA2 -0.10 -0.00 0.30 -0.51 4.01 3.70 2gagB1 GLY 365 HA3 0.00 0.06 -0.00 -0.51 4.01 3.56 2gagB1 PHE 366 H -0.31 0.60 -0.18 -0.55 8.34 7.90 2gagB1 PHE 366 HA -0.70 0.06 0.36 -0.75 4.62 3.59 2gagB1 PHE 366 HB2 -1.12 0.08 0.06 -0.04 3.15 2.12 2gagB1 PHE 366 HB3 -0.50 0.01 0.12 -0.04 3.06 2.65 2gagB1 PHE 366 HD2 -0.56 0.00 -0.11 -0.04 7.28 6.57 2gagB1 PHE 366 HE2 -0.54 -0.02 -0.04 -0.04 7.38 6.73 2gagB1 PHE 366 HZ -0.10 0.01 -0.03 -0.04 7.32 7.16 2gagB1 THR 367 H -0.07 0.60 -0.17 -0.55 8.28 8.09 2gagB1 THR 367 HA -0.21 0.04 0.51 -0.75 4.39 3.97 2gagB1 THR 367 HB 0.00 -0.11 0.00 -0.04 4.32 4.17 2gagB1 THR 367 HG23 -0.02 -0.00 -0.03 -0.04 1.22 1.13 2gagB1 LEU 368 H -0.08 0.68 -0.11 -0.55 8.37 8.32 2gagB1 LEU 368 HA -0.04 0.02 0.36 -0.75 4.35 3.94 2gagB1 LEU 368 HB2 -0.00 -0.00 0.05 -0.04 1.64 1.65 2gagB1 LEU 368 HB3 -0.06 0.06 0.05 -0.04 1.64 1.65 2gagB1 LEU 368 HG -0.05 0.03 -0.29 -0.04 1.64 1.29 2gagB1 LEU 368 HD13 0.04 -0.02 -0.16 -0.04 0.93 0.75 2gagB1 LEU 368 HD23 0.03 -0.03 -0.20 -0.04 0.89 0.65 2gagB1 ALA 369 H -0.10 0.58 -0.27 -0.55 8.40 8.07 2gagB1 ALA 369 HA -0.15 0.01 0.31 -0.75 4.34 3.75 2gagB1 ALA 369 HB3 0.00 0.05 -0.06 -0.04 1.41 1.36 2gagB1 HIS 370 H -0.15 0.39 -0.27 -0.55 8.41 7.84 2gagB1 HIS 370 HA -0.49 0.07 0.33 -0.75 4.63 3.79 2gagB1 HIS 370 HB2 -0.30 0.10 0.12 -0.04 3.26 3.14 2gagB1 HIS 370 HB3 -0.17 -0.03 0.13 -0.04 3.20 3.08 2gagB1 HIS 370 HD2 -0.03 0.13 -0.50 -0.04 6.97 6.52 2gagB1 HIS 370 HE1 0.02 0.00 -0.02 -0.04 7.75 7.70 2gagB1 THR 371 H -0.09 0.42 -0.39 -0.55 8.28 7.68 2gagB1 THR 371 HA -0.02 0.29 0.21 -0.75 4.39 4.11 2gagB1 THR 371 HB -0.15 0.09 0.00 -0.04 4.32 4.22 2gagB1 THR 371 HG23 -0.02 -0.04 -0.39 -0.04 1.22 0.73 2gagB1 ILE 372 H -0.37 0.57 -0.21 -0.55 8.25 7.68 2gagB1 ILE 372 HA -1.25 -0.01 0.31 -0.75 4.18 2.47 2gagB1 ILE 372 HB -0.31 0.14 0.10 -0.04 1.89 1.77 2gagB1 ILE 372 HG12 -0.39 -0.05 -0.16 -0.04 1.49 0.85 2gagB1 ILE 372 HG13 -0.37 0.09 -0.05 -0.04 1.21 0.84 2gagB1 ILE 372 HG23 -0.17 -0.01 -0.27 -0.04 0.93 0.44 2gagB1 ILE 372 HD13 -0.08 -0.04 -0.23 -0.04 0.88 0.48 2gagB1 ALA 373 H -0.45 0.62 -0.10 -0.55 8.40 7.92 2gagB1 ALA 373 HA -0.22 0.01 0.35 -0.75 4.34 3.73 2gagB1 ALA 373 HB3 -0.58 -0.00 0.06 -0.04 1.41 0.85 2gagB1 ASN 374 H -0.33 0.44 -0.27 -0.55 8.53 7.83 2gagB1 ASN 374 HA -0.12 0.16 0.78 -0.75 4.76 4.82 2gagB1 ASN 374 HB2 -0.21 0.18 0.08 -0.04 2.88 2.89 2gagB1 ASN 374 HB3 -0.09 -0.08 0.07 -0.04 2.79 2.65 2gagB1 ASN 374 HD21 -0.13 -0.03 -0.05 -0.04 7.03 6.77 2gagB1 ASN 374 HD22 -0.10 -0.00 -0.01 -0.04 7.74 7.59 2gagB1 ASP 375 H -0.18 0.40 -0.24 -0.55 8.40 7.83 2gagB1 ASP 375 HA 0.11 -0.01 0.32 -0.75 4.63 4.30 2gagB1 ASP 375 HB2 0.06 0.04 -0.08 -0.04 2.71 2.70 2gagB1 ASP 375 HB3 0.03 0.15 0.09 -0.04 2.70 2.92 2gagB1 GLU 376 H -0.03 0.27 -0.28 -0.55 8.60 8.02 2gagB1 GLU 376 HA 0.05 0.05 0.57 -0.75 4.29 4.19 2gagB1 GLU 376 HB2 0.03 -0.03 -0.01 -0.04 2.09 2.04 2gagB1 GLU 376 HB3 0.02 0.10 -0.11 -0.04 1.99 1.95 2gagB1 GLU 376 HG2 -0.01 0.14 -0.24 -0.04 2.34 2.18 2gagB1 GLU 376 HG3 0.08 -0.04 -0.15 -0.04 2.34 2.18 2gagB1 PRO 377 HA 0.07 -0.00 0.41 -0.51 4.44 4.41 2gagB1 PRO 377 HB2 0.05 0.08 -0.21 -0.04 2.28 2.15 2gagB1 PRO 377 HB3 0.05 0.02 0.02 -0.04 2.02 2.07 2gagB1 PRO 377 HG2 0.02 0.03 0.01 -0.04 2.03 2.05 2gagB1 PRO 377 HG3 0.02 0.02 0.07 -0.04 2.03 2.10 2gagB1 PRO 377 HD2 0.03 0.13 0.19 -0.04 3.68 3.99 2gagB1 PRO 377 HD3 0.05 0.05 0.12 -0.04 3.65 3.83 2gagB1 HIS 378 H 0.09 0.05 0.11 -0.55 8.41 8.11 2gagB1 HIS 378 HA -0.39 0.20 0.46 -0.75 4.63 4.15 2gagB1 HIS 378 HB2 -0.46 0.14 0.12 -0.04 3.26 3.02 2gagB1 HIS 378 HB3 -0.12 -0.18 0.08 -0.04 3.20 2.93 2gagB1 HIS 378 HD2 -0.91 0.12 0.02 -0.04 6.97 6.16 2gagB1 HIS 378 HE1 0.05 0.07 0.01 -0.04 7.75 7.84 2gagB1 GLU 379 H -0.74 0.20 0.13 -0.55 8.60 7.64 2gagB1 GLU 379 HA -0.06 0.14 0.39 -0.75 4.29 4.01 2gagB1 GLU 379 HB2 -0.18 0.06 0.12 -0.04 2.09 2.05 2gagB1 GLU 379 HB3 -0.08 -0.01 0.06 -0.04 1.99 1.92 2gagB1 GLU 379 HG2 -0.02 0.02 -0.02 -0.04 2.34 2.27 2gagB1 GLU 379 HG3 -0.01 -0.02 -0.03 -0.04 2.34 2.25 2gagB1 LEU 380 H 0.71 0.04 -0.23 -0.55 8.37 8.35 2gagB1 LEU 380 HA 0.14 0.13 0.40 -0.75 4.35 4.26 2gagB1 LEU 380 HB2 0.08 -0.04 0.01 -0.04 1.64 1.66 2gagB1 LEU 380 HB3 0.07 0.01 -0.05 -0.04 1.64 1.63 2gagB1 LEU 380 HG 0.29 -0.05 -0.01 -0.04 1.64 1.83 2gagB1 LEU 380 HD13 -0.10 0.02 -0.04 -0.04 0.93 0.76 2gagB1 LEU 380 HD23 0.08 0.00 -0.14 -0.04 0.89 0.79 2gagB1 ASN 381 H 0.14 0.11 -0.31 -0.55 8.53 7.92 2gagB1 ASN 381 HA 0.35 0.19 0.89 -0.75 4.76 5.44 2gagB1 ASN 381 HB2 0.10 0.12 0.16 -0.04 2.88 3.22 2gagB1 ASN 381 HB3 0.07 -0.07 -0.04 -0.04 2.79 2.72 2gagB1 ASN 381 HD21 0.06 -0.09 -0.08 -0.04 7.03 6.87 2gagB1 ASN 381 HD22 0.07 0.48 -0.07 -0.04 7.74 8.17 2gagB1 LYS 382 H 0.06 0.25 -0.40 -0.55 8.42 7.77 2gagB1 LYS 382 HA 0.01 0.02 0.39 -0.75 4.32 3.99 2gagB1 LYS 382 HB2 -0.01 0.13 0.01 -0.04 1.87 1.97 2gagB1 LYS 382 HB3 -0.03 0.10 0.08 -0.04 1.79 1.90 2gagB1 LYS 382 HG2 -0.05 -0.05 -0.20 -0.04 1.46 1.11 2gagB1 LYS 382 HG3 -0.02 -0.02 0.01 -0.04 1.46 1.39 2gagB1 LYS 382 HD2 -0.03 0.03 -0.05 -0.04 1.69 1.60 2gagB1 LYS 382 HD3 -0.04 0.01 -0.02 -0.04 1.68 1.59 2gagB1 LYS 382 HE2 -0.05 -0.03 -0.06 -0.04 2.99 2.80 2gagB1 LYS 382 HE3 -0.03 -0.01 -0.03 -0.04 2.99 2.88 2gagB1 PRO 383 HA -0.21 0.07 0.46 -0.51 4.44 4.26 2gagB1 PRO 383 HB2 -0.82 -0.01 -0.11 -0.04 2.28 1.30 2gagB1 PRO 383 HB3 -0.31 -0.00 0.06 -0.04 2.02 1.72 2gagB1 PRO 383 HG2 -0.18 0.01 0.02 -0.04 2.03 1.85 2gagB1 PRO 383 HG3 -0.13 0.03 0.01 -0.04 2.03 1.89 2gagB1 PRO 383 HD2 -0.05 0.18 -0.27 -0.04 3.68 3.50 2gagB1 PRO 383 HD3 -0.03 0.23 -0.01 -0.04 3.65 3.80 2gagB1 PHE 384 H -0.03 0.27 -0.63 -0.55 8.34 7.39 2gagB1 PHE 384 HA -0.16 0.15 0.73 -0.75 4.62 4.59 2gagB1 PHE 384 HB2 -0.13 0.05 0.14 -0.04 3.15 3.17 2gagB1 PHE 384 HB3 -0.21 0.10 0.04 -0.04 3.06 2.94 2gagB1 PHE 384 HD2 -0.19 0.10 0.01 -0.04 7.28 7.16 2gagB1 PHE 384 HE2 -0.16 0.07 -0.03 -0.04 7.38 7.22 2gagB1 PHE 384 HZ -0.11 -0.12 -0.42 -0.04 7.32 6.63 2gagB1 SER 385 H -0.07 0.24 -0.44 -0.55 8.46 7.64 2gagB1 SER 385 HA 0.05 0.20 0.59 -0.75 4.49 4.57 2gagB1 SER 385 HB2 0.02 -0.13 0.14 -0.04 3.95 3.93 2gagB1 SER 385 HB3 -0.00 0.28 0.07 -0.04 3.93 4.23 2gagB1 LEU 386 H 0.06 0.25 0.14 -0.55 8.37 8.27 2gagB1 LEU 386 HA 0.22 0.11 0.47 -0.75 4.35 4.39 2gagB1 LEU 386 HB2 0.07 0.04 0.14 -0.04 1.64 1.86 2gagB1 LEU 386 HB3 0.12 0.01 -0.04 -0.04 1.64 1.69 2gagB1 LEU 386 HG 0.12 0.02 -0.01 -0.04 1.64 1.73 2gagB1 LEU 386 HD13 0.17 0.04 0.04 -0.04 0.93 1.14 2gagB1 LEU 386 HD23 0.15 -0.01 0.02 -0.04 0.89 1.00 2gagB1 GLU 387 H 0.04 0.13 -0.06 -0.55 8.60 8.16 2gagB1 GLU 387 HA 0.05 0.09 0.33 -0.75 4.29 4.01 2gagB1 GLU 387 HB2 0.01 0.04 0.02 -0.04 2.09 2.12 2gagB1 GLU 387 HB3 0.02 0.01 -0.01 -0.04 1.99 1.96 2gagB1 GLU 387 HG2 0.01 0.08 0.01 -0.04 2.34 2.40 2gagB1 GLU 387 HG3 0.02 0.03 0.02 -0.04 2.34 2.37 2gagB1 ARG 388 H -0.06 0.24 -0.58 -0.55 8.46 7.51 2gagB1 ARG 388 HA -0.08 -0.03 0.29 -0.75 4.34 3.77 2gagB1 ARG 388 HB2 -0.26 0.16 -0.04 -0.04 1.90 1.72 2gagB1 ARG 388 HB3 -0.19 0.05 0.07 -0.04 1.80 1.69 2gagB1 ARG 388 HG2 -0.39 0.43 -0.01 -0.04 1.67 1.66 2gagB1 ARG 388 HG3 -1.19 -0.12 -0.34 -0.04 1.67 -0.01 2gagB1 ARG 388 HD2 -0.46 0.10 -0.02 -0.04 3.22 2.81 2gagB1 ARG 388 HD3 -0.32 0.20 0.12 -0.04 3.22 3.17 2gagB1 PHE 389 H 0.03 0.46 -0.45 -0.55 8.34 7.82 2gagB1 PHE 389 HA -0.03 0.05 0.44 -0.75 4.62 4.32 2gagB1 PHE 389 HB2 -0.01 0.16 0.07 -0.04 3.15 3.33 2gagB1 PHE 389 HB3 -0.01 -0.01 0.06 -0.04 3.06 3.06 2gagB1 PHE 389 HD2 -0.01 0.11 0.04 -0.04 7.28 7.38 2gagB1 PHE 389 HE2 -0.02 -0.03 -0.05 -0.04 7.38 7.24 2gagB1 PHE 389 HZ -0.04 -0.09 -0.01 -0.04 7.32 7.14 2gagB1 GLU 390 H 0.04 0.52 -0.18 -0.55 8.60 8.43 2gagB1 GLU 390 HA 0.03 0.16 0.75 -0.75 4.29 4.48 2gagB1 GLU 390 HB2 0.04 -0.04 0.03 -0.04 2.09 2.08 2gagB1 GLU 390 HB3 0.02 0.07 0.13 -0.04 1.99 2.16 2gagB1 GLU 390 HG2 -0.00 0.02 -0.18 -0.04 2.34 2.13 2gagB1 GLU 390 HG3 0.01 -0.00 0.05 -0.04 2.34 2.36 2gagB1 THR 391 H -0.06 0.30 0.04 -0.55 8.28 8.01 2gagB1 THR 391 HA -0.11 0.13 0.51 -0.75 4.39 4.16 2gagB1 THR 391 HB -0.35 0.02 0.04 -0.04 4.32 3.99 2gagB1 THR 391 HG23 0.02 0.02 -0.02 -0.04 1.22 1.19 2gagB1 GLY 392 H -0.15 0.29 -0.27 -0.55 8.43 7.76 2gagB1 GLY 392 HA2 -0.10 0.01 0.22 -0.51 4.01 3.63 2gagB1 GLY 392 HA3 -0.15 0.17 0.65 -0.51 4.01 4.18 2gagB1 HIS 393 H -0.27 0.06 -0.08 -0.55 8.41 7.57 2gagB1 HIS 393 HA -0.05 0.14 0.58 -0.75 4.63 4.55 2gagB1 HIS 393 HB2 -0.14 -0.06 0.19 -0.04 3.26 3.21 2gagB1 HIS 393 HB3 -0.09 0.02 0.13 -0.04 3.20 3.22 2gagB1 HIS 393 HD2 0.00 0.03 -0.08 -0.04 6.97 6.88 2gagB1 HIS 393 HE1 -0.02 0.00 -0.03 -0.04 7.75 7.66 2gagB1 LEU 394 H -0.12 0.42 -0.21 -0.55 8.37 7.92 2gagB1 LEU 394 HA -0.42 0.05 0.33 -0.75 4.35 3.55 2gagB1 LEU 394 HB2 -0.11 0.10 0.05 -0.04 1.64 1.65 2gagB1 LEU 394 HB3 -0.21 -0.10 -0.10 -0.04 1.64 1.20 2gagB1 LEU 394 HG -0.15 -0.09 -0.08 -0.04 1.64 1.27 2gagB1 LEU 394 HD13 -0.16 0.04 -0.19 -0.04 0.93 0.57 2gagB1 LEU 394 HD23 0.08 0.01 -0.06 -0.04 0.89 0.87 2gagB1 ILE 395 H -0.48 0.14 -0.02 -0.55 8.25 7.34 2gagB1 ILE 395 HA -2.20 0.14 0.74 -0.75 4.18 2.11 2gagB1 ILE 395 HB -0.39 0.00 0.11 -0.04 1.89 1.57 2gagB1 ILE 395 HG12 -0.51 0.00 -0.12 -0.04 1.49 0.83 2gagB1 ILE 395 HG13 -0.51 0.12 -0.37 -0.04 1.21 0.42 2gagB1 ILE 395 HG23 -0.38 -0.03 -0.08 -0.04 0.93 0.40 2gagB1 ILE 395 HD13 -0.73 -0.01 -0.13 -0.04 0.88 -0.03 2gagB1 ASP 396 H -0.97 0.22 -0.09 -0.55 8.40 7.01 2gagB1 ASP 396 HA -0.28 0.23 0.59 -0.75 4.63 4.41 2gagB1 ASP 396 HB2 0.29 -0.00 0.16 -0.04 2.71 3.11 2gagB1 ASP 396 HB3 0.14 -0.04 0.05 -0.04 2.70 2.81 2gagB1 GLU 397 H -0.27 0.71 0.29 -0.55 8.60 8.79 2gagB1 GLU 397 HA 0.15 0.09 0.91 -0.75 4.29 4.69 2gagB1 GLU 397 HB2 0.07 0.25 0.03 -0.04 2.09 2.40 2gagB1 GLU 397 HB3 0.27 -0.09 0.13 -0.04 1.99 2.26 2gagB1 GLU 397 HG2 -0.07 0.07 -0.51 -0.04 2.34 1.79 2gagB1 GLU 397 HG3 0.24 0.06 -0.09 -0.04 2.34 2.51 2gagB1 HIS 398 H -0.08 0.16 -0.12 -0.55 8.41 7.82 2gagB1 HIS 398 HA 0.25 0.12 0.30 -0.75 4.63 4.54 2gagB1 HIS 398 HB2 0.10 -0.02 0.04 -0.04 3.26 3.34 2gagB1 HIS 398 HB3 0.11 0.02 -0.01 -0.04 3.20 3.27 2gagB1 HIS 398 HD2 0.09 -0.02 0.00 -0.04 6.97 7.00 2gagB1 HIS 398 HE1 0.17 0.07 -0.21 -0.04 7.75 7.73 2gagB1 GLY 399 H 0.17 0.08 -0.22 -0.55 8.43 7.90 2gagB1 GLY 399 HA2 0.10 0.08 0.38 -0.51 4.01 4.06 2gagB1 GLY 399 HA3 0.09 0.04 0.25 -0.51 4.01 3.87 2gagB1 ALA 400 H 0.04 0.01 -0.12 -0.55 8.40 7.79 2gagB1 ALA 400 HA -0.13 0.12 0.34 -0.75 4.34 3.90 2gagB1 ALA 400 HB3 -0.34 0.03 0.10 -0.04 1.41 1.16 2gagB1 ALA 401 H 0.02 0.36 -0.48 -0.55 8.40 7.76 2gagB1 ALA 401 HA 0.02 0.02 0.31 -0.75 4.34 3.94 2gagB1 ALA 401 HB3 0.04 0.02 0.03 -0.04 1.41 1.45 2gagB1 ALA 402 H 0.05 0.37 -0.46 -0.55 8.40 7.81 2gagB1 ALA 402 HA 0.10 -0.03 0.18 -0.75 4.34 3.84 2gagB1 ALA 402 HB3 0.02 0.03 -0.17 -0.04 1.41 1.26 2gagB1 VAL 403 H 0.14 0.15 -0.57 -0.55 8.24 7.42 2gagB1 VAL 403 HA 0.47 0.18 0.73 -0.75 4.13 4.76 2gagB1 VAL 403 HB 0.07 -0.10 -0.02 -0.04 2.12 2.03 2gagB1 VAL 403 HG13 0.19 0.08 -0.08 -0.04 0.97 1.12 2gagB1 VAL 403 HG23 -0.02 0.06 -0.15 -0.04 0.95 0.80 2gagB1 ALA 404 H 0.47 0.16 -0.05 -0.55 8.40 8.43 2gagB1 ALA 404 HA 0.01 0.01 0.33 -0.75 4.34 3.94 2gagB1 ALA 404 HB3 -0.15 0.01 0.08 -0.04 1.41 1.31 2gagB1 HIS 405 H -0.17 0.09 0.08 -0.55 8.41 7.86 2gagB1 HIS 405 HA -0.07 0.14 0.39 -0.75 4.63 4.33 2gagB1 HIS 405 HB2 -0.06 0.00 0.01 -0.04 3.26 3.18 2gagB1 HIS 405 HB3 -0.01 0.10 -0.23 -0.04 3.20 3.02 2gagB1 HIS 405 HD2 0.10 0.02 -0.03 -0.04 6.97 7.01 2gagB1 HIS 405 HE1 0.15 0.20 0.07 -0.04 7.75 8.13