============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 83 rings ring int. center anis. iso. PHE 3 1.000 -23.084 -28.967 54.971 -99.200 -91.000 TRP 8 1.040 -13.846 -44.131 55.417 -99.200 -91.000 TRP6 8 1.020 -13.488 -46.363 54.727 -99.200 -91.000 PHE 12 1.000 -12.533 -46.560 60.865 -99.200 -91.000 HIS 25 0.900 3.830 -59.761 71.109 -99.200 -91.000 PHE 49 1.000 14.335 -65.559 61.260 -99.200 -91.000 TYR 60 0.840 7.528 -52.672 66.299 -99.200 -91.000 HIS 61 0.900 8.293 -55.755 69.128 -99.200 -91.000 PHE 62 1.000 12.308 -59.280 67.064 -99.200 -91.000 TYR 74 0.840 29.690 -53.406 53.809 -99.200 -91.000 HIS 75 0.900 32.802 -54.926 58.083 -99.200 -91.000 TYR 85 0.840 16.882 -66.067 47.421 -99.200 -91.000 PHE 91 1.000 22.519 -53.585 45.286 -99.200 -91.000 HIS 97 0.900 18.728 -52.246 57.677 -99.200 -91.000 TYR 99 0.840 25.829 -52.099 56.766 -99.200 -91.000 PHE 106 1.000 22.940 -56.755 41.536 -99.200 -91.000 PHE 109 1.000 24.456 -63.066 39.006 -99.200 -91.000 PHE 116 1.000 20.706 -58.479 33.171 -99.200 -91.000 TYR 131 0.840 10.152 -55.923 40.173 -99.200 -91.000 TYR 135 0.840 11.251 -51.092 42.051 -99.200 -91.000 HIS 139 0.900 20.837 -39.987 40.115 -99.200 -91.000 PHE 150 1.000 16.682 -60.302 32.167 -99.200 -91.000 HIS 153 0.900 10.754 -60.376 28.345 -99.200 -91.000 HIS 154 0.900 13.474 -62.853 30.506 -99.200 -91.000 HIS 164 0.900 -1.190 -68.722 46.324 -99.200 -91.000 HIS 172 0.900 1.501 -57.047 46.564 -99.200 -91.000 HIS 189 0.900 0.718 -59.446 49.164 -99.200 -91.000 TYR 190 0.840 6.486 -61.964 53.523 -99.200 -91.000 TYR 194 0.840 6.840 -66.212 56.776 -99.200 -91.000 HIS 199 0.900 4.452 -71.054 57.477 -99.200 -91.000 PHE 206 1.000 6.766 -61.074 67.681 -99.200 -91.000 PHE 211 1.000 -2.124 -56.219 60.711 -99.200 -91.000 PHE 216 1.000 -7.226 -52.212 71.989 -99.200 -91.000 HIS 218 0.900 -1.421 -48.575 64.257 -99.200 -91.000 TRP 228 1.040 -9.120 -32.278 67.502 -99.200 -91.000 TRP6 228 1.020 -8.663 -32.433 65.189 -99.200 -91.000 TRP 229 1.040 -13.708 -33.844 61.493 -99.200 -91.000 TRP6 229 1.020 -12.298 -32.597 60.049 -99.200 -91.000 PHE 234 1.000 -13.407 -27.135 60.722 -99.200 -91.000 TYR 240 0.840 -14.360 -23.423 52.909 -99.200 -91.000 TYR 249 0.840 -4.584 -43.271 62.457 -99.200 -91.000 PHE 250 1.000 -3.574 -46.033 54.410 -99.200 -91.000 TRP 251 1.040 -3.058 -39.830 52.490 -99.200 -91.000 TRP6 251 1.020 -4.689 -38.078 52.358 -99.200 -91.000 TYR 256 0.840 5.604 -40.894 63.255 -99.200 -91.000 PHE 257 1.000 5.217 -50.229 61.874 -99.200 -91.000 TYR 261 0.840 8.253 -43.317 66.017 -99.200 -91.000 TYR 282 0.840 -4.525 -20.254 50.787 -99.200 -91.000 TYR 285 0.840 -17.995 -21.332 44.383 -99.200 -91.000 TYR 288 0.840 -4.293 -12.953 44.682 -99.200 -91.000 TYR 294 0.840 -7.099 -18.334 55.512 -99.200 -91.000 TRP 301 1.040 0.372 -19.259 64.520 -99.200 -91.000 TRP6 301 1.020 0.314 -21.089 63.022 -99.200 -91.000 TYR 312 0.840 -15.099 -17.674 53.404 -99.200 -91.000 TYR 317 0.840 -5.609 -16.966 62.202 -99.200 -91.000 TYR 324 0.840 0.717 -26.009 63.933 -99.200 -91.000 HIS 334 0.900 9.419 -35.894 78.523 -99.200 -91.000 TYR 338 0.840 13.748 -28.255 70.551 -99.200 -91.000 TYR 342 0.840 13.302 -24.982 64.480 -99.200 -91.000 TYR 354 0.840 -1.745 -24.878 50.457 -99.200 -91.000 TRP 360 1.040 0.902 -18.425 39.373 -99.200 -91.000 TRP6 360 1.020 2.452 -20.150 39.778 -99.200 -91.000 TYR 365 0.840 1.084 -15.008 35.740 -99.200 -91.000 PHE 369 1.000 9.273 -25.785 33.173 -99.200 -91.000 PHE 372 1.000 3.713 -25.527 37.493 -99.200 -91.000 TYR 382 0.840 4.786 -35.929 50.791 -99.200 -91.000 PHE 390 1.000 11.948 -34.690 61.413 -99.200 -91.000 PHE 402 1.000 12.306 -29.857 64.933 -99.200 -91.000 TRP 404 1.040 19.430 -32.340 57.580 -99.200 -91.000 TRP6 404 1.020 17.554 -33.755 57.452 -99.200 -91.000 PHE 421 1.000 8.088 -33.280 38.801 -99.200 -91.000 HIS 428 0.900 -3.503 -34.314 31.722 -99.200 -91.000 PHE 430 1.000 -5.080 -43.170 36.194 -99.200 -91.000 TYR 438 0.840 7.856 -30.942 30.021 -99.200 -91.000 TYR 442 0.840 11.081 -28.310 27.943 -99.200 -91.000 TYR 450 0.840 0.056 -38.541 31.247 -99.200 -91.000 PHE 453 1.000 5.307 -33.182 34.843 -99.200 -91.000 HIS 456 0.900 12.630 -33.740 35.988 -99.200 -91.000 TRP 461 1.040 10.772 -43.244 44.308 -99.200 -91.000 TRP6 461 1.020 10.499 -44.159 46.451 -99.200 -91.000 PHE 468 1.000 16.976 -44.020 54.083 -99.200 -91.000 TYR 493 0.840 -1.837 -38.986 46.184 -99.200 -91.000 TYR 496 0.840 -9.930 -37.804 46.008 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3g4fB1 ALA 25 HA 0.01 -0.08 0.20 -0.75 4.34 3.72 3g4fB1 ALA 25 HB3 0.09 -0.02 0.01 -0.04 1.41 1.45 3g4fB1 ASP 26 H -0.02 0.35 0.05 -0.55 8.40 8.24 3g4fB1 ASP 26 HA -0.41 0.01 0.57 -0.75 4.63 4.05 3g4fB1 ASP 26 HB2 -0.10 0.03 0.18 -0.04 2.71 2.79 3g4fB1 ASP 26 HB3 -0.10 0.03 0.01 -0.04 2.70 2.60 3g4fB1 PHE 27 H -0.46 -0.02 0.17 -0.55 8.34 7.48 3g4fB1 PHE 27 HA 0.03 0.22 0.39 -0.75 4.62 4.51 3g4fB1 PHE 27 HB2 0.04 -0.06 0.10 -0.04 3.15 3.18 3g4fB1 PHE 27 HB3 0.01 -0.12 0.24 -0.04 3.06 3.16 3g4fB1 PHE 27 HD2 0.04 -0.09 -0.11 -0.04 7.28 7.07 3g4fB1 PHE 27 HE2 0.02 -0.08 -0.06 -0.04 7.38 7.22 3g4fB1 PHE 27 HZ 0.02 -0.08 -0.05 -0.04 7.32 7.17 3g4fB1 GLN 28 H 0.21 0.27 0.06 -0.55 8.47 8.46 3g4fB1 GLN 28 HA 0.16 -0.12 0.10 -0.75 4.36 3.75 3g4fB1 GLN 28 HB2 0.37 0.05 -0.46 -0.04 2.15 2.07 3g4fB1 GLN 28 HB3 0.21 -0.09 0.10 -0.04 2.02 2.19 3g4fB1 GLN 28 HG2 0.24 -0.10 -0.03 -0.04 2.40 2.47 3g4fB1 GLN 28 HG3 0.27 -0.09 -0.05 -0.04 2.39 2.48 3g4fB1 GLN 28 HE21 0.31 0.06 -0.29 -0.04 6.97 7.01 3g4fB1 GLN 28 HE22 0.64 -0.12 -0.08 -0.04 7.69 8.09 3g4fB1 PRO 29 HA 0.14 -0.03 0.32 -0.51 4.44 4.36 3g4fB1 PRO 29 HB2 0.06 0.06 -0.04 -0.04 2.28 2.31 3g4fB1 PRO 29 HB3 0.11 -0.02 0.09 -0.04 2.02 2.16 3g4fB1 PRO 29 HG2 0.05 0.01 -0.01 -0.04 2.03 2.04 3g4fB1 PRO 29 HG3 0.12 0.07 -0.08 -0.04 2.03 2.10 3g4fB1 PRO 29 HD2 0.02 0.01 0.29 -0.04 3.68 3.96 3g4fB1 PRO 29 HD3 0.04 0.35 -0.21 -0.04 3.65 3.79 3g4fB1 SER 30 H 0.10 0.12 0.14 -0.55 8.46 8.27 3g4fB1 SER 30 HA 0.05 0.18 0.66 -0.75 4.49 4.63 3g4fB1 SER 30 HB2 0.05 -0.00 0.13 -0.04 3.95 4.09 3g4fB1 SER 30 HB3 0.12 0.09 0.24 -0.04 3.93 4.33 3g4fB1 ILE 31 H -0.09 0.26 0.21 -0.55 8.25 8.08 3g4fB1 ILE 31 HA -0.15 0.14 0.34 -0.75 4.18 3.76 3g4fB1 ILE 31 HB -0.32 0.04 0.15 -0.04 1.89 1.73 3g4fB1 ILE 31 HG12 -0.68 -0.05 -0.01 -0.04 1.49 0.71 3g4fB1 ILE 31 HG13 -1.39 0.01 -0.34 -0.04 1.21 -0.55 3g4fB1 ILE 31 HG23 -0.15 0.04 0.09 -0.04 0.93 0.86 3g4fB1 ILE 31 HD13 -0.56 0.01 -0.00 -0.04 0.88 0.29 3g4fB1 TRP 32 H 0.14 -0.10 -1.05 -0.55 7.97 6.41 3g4fB1 TRP 32 HA 0.01 0.24 0.77 -0.75 4.62 4.90 3g4fB1 TRP 32 HB2 0.12 -0.02 -0.10 -0.04 3.23 3.19 3g4fB1 TRP 32 HB3 0.19 -0.00 0.01 -0.04 3.23 3.39 3g4fB1 TRP 32 HD1 -0.03 -0.10 -0.07 -0.04 7.22 6.98 3g4fB1 TRP 32 HE1 -0.09 -0.00 -0.08 -0.04 10.20 9.98 3g4fB1 TRP 32 HE3 0.07 -0.00 -0.01 -0.04 7.59 7.61 3g4fB1 TRP 32 HZ2 -0.08 -0.03 -0.10 -0.04 7.44 7.19 3g4fB1 TRP 32 HZ3 0.05 0.03 -0.03 -0.04 7.13 7.14 3g4fB1 TRP 32 HH2 -0.01 0.11 0.03 -0.04 7.19 7.28 3g4fB1 GLY 33 H 0.12 0.49 0.00 -0.55 8.43 8.50 3g4fB1 GLY 33 HA2 0.08 0.09 0.35 -0.51 4.01 4.02 3g4fB1 GLY 33 HA3 0.06 0.04 0.44 -0.51 4.01 4.05 3g4fB1 ASP 34 H 0.05 0.21 0.15 -0.55 8.40 8.26 3g4fB1 ASP 34 HA 0.09 0.17 0.83 -0.75 4.63 4.96 3g4fB1 ASP 34 HB2 0.03 0.05 0.09 -0.04 2.71 2.85 3g4fB1 ASP 34 HB3 0.05 -0.00 0.15 -0.04 2.70 2.86 3g4fB1 LEU 35 H 0.02 0.44 -0.20 -0.55 8.37 8.08 3g4fB1 LEU 35 HA -0.13 0.06 0.36 -0.75 4.35 3.89 3g4fB1 LEU 35 HB2 -0.12 0.21 0.18 -0.04 1.64 1.87 3g4fB1 LEU 35 HB3 -0.86 -0.05 0.03 -0.04 1.64 0.72 3g4fB1 LEU 35 HG -0.20 -0.00 0.02 -0.04 1.64 1.42 3g4fB1 LEU 35 HD13 -0.79 0.01 -0.13 -0.04 0.93 -0.02 3g4fB1 LEU 35 HD23 -0.13 -0.00 0.07 -0.04 0.89 0.79 3g4fB1 PHE 36 H 0.05 0.02 -0.30 -0.55 8.34 7.55 3g4fB1 PHE 36 HA -0.02 0.28 0.47 -0.75 4.62 4.60 3g4fB1 PHE 36 HB2 -0.08 -0.05 -0.14 -0.04 3.15 2.83 3g4fB1 PHE 36 HB3 -0.10 0.08 -0.04 -0.04 3.06 2.96 3g4fB1 PHE 36 HD2 -0.09 0.03 -0.11 -0.04 7.28 7.07 3g4fB1 PHE 36 HE2 -0.33 -0.01 -0.14 -0.04 7.38 6.86 3g4fB1 PHE 36 HZ -0.48 0.01 -0.10 -0.04 7.32 6.71 3g4fB1 LEU 37 H 0.08 0.15 -0.44 -0.55 8.37 7.60 3g4fB1 LEU 37 HA 0.09 0.02 0.30 -0.75 4.35 4.00 3g4fB1 LEU 37 HB2 0.07 -0.08 0.09 -0.04 1.64 1.68 3g4fB1 LEU 37 HB3 0.05 0.05 -0.03 -0.04 1.64 1.67 3g4fB1 LEU 37 HG 0.10 -0.05 -0.11 -0.04 1.64 1.54 3g4fB1 LEU 37 HD13 0.06 -0.01 -0.03 -0.04 0.93 0.92 3g4fB1 LEU 37 HD23 0.07 0.01 -0.02 -0.04 0.89 0.91 3g4fB1 ASN 38 H 0.03 0.17 -0.33 -0.55 8.53 7.86 3g4fB1 ASN 38 HA 0.03 0.01 0.64 -0.75 4.76 4.69 3g4fB1 ASN 38 HB2 0.02 0.06 0.05 -0.04 2.88 2.96 3g4fB1 ASN 38 HB3 0.03 0.05 -0.01 -0.04 2.79 2.82 3g4fB1 ASN 38 HD21 0.01 -0.06 -0.02 -0.04 7.03 6.93 3g4fB1 ASN 38 HD22 0.01 0.07 0.00 -0.04 7.74 7.78 3g4fB1 CYS 39 H 0.03 0.02 0.15 -0.55 8.50 8.16 3g4fB1 CYS 39 HA 0.02 0.05 0.42 -0.75 4.58 4.31 3g4fB1 CYS 39 HB2 0.04 -0.09 0.14 -0.04 2.97 3.01 3g4fB1 CYS 39 HB3 0.06 0.14 -0.01 -0.04 2.97 3.11 3g4fB1 PRO 40 HA 0.11 0.14 0.48 -0.51 4.44 4.66 3g4fB1 PRO 40 HB2 0.69 -0.04 -0.05 -0.04 2.28 2.84 3g4fB1 PRO 40 HB3 0.30 0.07 0.14 -0.04 2.02 2.49 3g4fB1 PRO 40 HG2 -0.24 0.01 0.09 -0.04 2.03 1.85 3g4fB1 PRO 40 HG3 0.03 0.05 0.05 -0.04 2.03 2.11 3g4fB1 PRO 40 HD2 0.01 0.01 0.18 -0.04 3.68 3.85 3g4fB1 PRO 40 HD3 -0.02 0.16 0.06 -0.04 3.65 3.81 3g4fB1 ASP 41 H 0.08 0.16 0.08 -0.55 8.40 8.17 3g4fB1 ASP 41 HA 0.02 0.02 0.22 -0.75 4.63 4.14 3g4fB1 ASP 41 HB2 0.04 0.13 0.12 -0.04 2.71 2.95 3g4fB1 ASP 41 HB3 -0.03 -0.04 0.18 -0.04 2.70 2.78 3g4fB1 ASP 45 HA -0.03 -0.08 0.29 -0.75 4.63 4.05 3g4fB1 ASP 45 HB2 -0.04 0.11 0.10 -0.04 2.71 2.85 3g4fB1 ASP 45 HB3 -0.03 -0.01 0.12 -0.04 2.70 2.75 3g4fB1 ALA 46 H -0.01 0.17 0.15 -0.55 8.40 8.16 3g4fB1 ALA 46 HA -0.01 0.19 0.73 -0.75 4.34 4.50 3g4fB1 ALA 46 HB3 -0.00 0.04 0.08 -0.04 1.41 1.49 3g4fB1 GLU 47 H -0.00 0.11 -0.01 -0.55 8.60 8.15 3g4fB1 GLU 47 HA 0.01 0.16 0.60 -0.75 4.29 4.31 3g4fB1 GLU 47 HB2 0.01 0.05 0.10 -0.04 2.09 2.21 3g4fB1 GLU 47 HB3 0.01 -0.02 0.10 -0.04 1.99 2.04 3g4fB1 GLU 47 HG2 0.01 0.05 -0.02 -0.04 2.34 2.33 3g4fB1 GLU 47 HG3 0.02 0.01 -0.28 -0.04 2.34 2.05 3g4fB1 THR 48 H 0.01 0.14 -0.15 -0.55 8.28 7.73 3g4fB1 THR 48 HA 0.03 0.11 0.56 -0.75 4.39 4.34 3g4fB1 THR 48 HB 0.02 0.02 0.07 -0.04 4.32 4.38 3g4fB1 THR 48 HG23 -0.00 0.00 -0.03 -0.04 1.22 1.15 3g4fB1 GLU 49 H 0.01 0.10 -0.47 -0.55 8.60 7.69 3g4fB1 GLU 49 HA 0.03 0.05 0.42 -0.75 4.29 4.04 3g4fB1 GLU 49 HB2 0.01 -0.02 0.22 -0.04 2.09 2.26 3g4fB1 GLU 49 HB3 0.01 -0.00 0.02 -0.04 1.99 1.98 3g4fB1 GLU 49 HG2 -0.04 -0.04 0.07 -0.04 2.34 2.29 3g4fB1 GLU 49 HG3 -0.03 0.36 0.15 -0.04 2.34 2.78 3g4fB1 LYS 50 H 0.03 0.35 -0.35 -0.55 8.42 7.89 3g4fB1 LYS 50 HA 0.05 0.08 0.68 -0.75 4.32 4.37 3g4fB1 LYS 50 HB2 0.03 0.15 0.12 -0.04 1.87 2.13 3g4fB1 LYS 50 HB3 0.03 -0.03 0.03 -0.04 1.79 1.78 3g4fB1 LYS 50 HG2 0.03 -0.02 0.04 -0.04 1.46 1.47 3g4fB1 LYS 50 HG3 0.02 0.10 0.07 -0.04 1.46 1.61 3g4fB1 LYS 50 HD2 0.02 0.00 0.07 -0.04 1.69 1.74 3g4fB1 LYS 50 HD3 0.02 -0.02 0.02 -0.04 1.68 1.66 3g4fB1 LYS 50 HE2 0.02 -0.01 0.00 -0.04 2.99 2.96 3g4fB1 LYS 50 HE3 0.01 0.02 -0.01 -0.04 2.99 2.98 3g4fB1 ARG 51 H 0.05 0.20 -0.36 -0.55 8.46 7.80 3g4fB1 ARG 51 HA 0.06 0.02 0.44 -0.75 4.34 4.11 3g4fB1 ARG 51 HB2 0.05 0.01 0.16 -0.04 1.90 2.08 3g4fB1 ARG 51 HB3 0.06 0.23 0.29 -0.04 1.80 2.34 3g4fB1 ARG 51 HG2 0.06 0.01 0.00 -0.04 1.67 1.69 3g4fB1 ARG 51 HG3 0.08 -0.04 -0.11 -0.04 1.67 1.55 3g4fB1 ARG 51 HD2 0.04 0.01 0.03 -0.04 3.22 3.26 3g4fB1 ARG 51 HD3 0.05 0.01 0.01 -0.04 3.22 3.25 3g4fB1 HIS 52 H 0.15 0.40 -0.20 -0.55 8.41 8.21 3g4fB1 HIS 52 HA 0.09 0.05 0.55 -0.75 4.63 4.56 3g4fB1 HIS 52 HB2 -0.03 0.03 0.05 -0.04 3.26 3.27 3g4fB1 HIS 52 HB3 -0.00 0.07 0.15 -0.04 3.20 3.38 3g4fB1 HIS 52 HD2 -0.36 0.00 0.02 -0.04 6.97 6.59 3g4fB1 HIS 52 HE1 -0.13 -0.00 -0.05 -0.04 7.75 7.52 3g4fB1 GLN 53 H 0.20 0.51 0.01 -0.55 8.47 8.64 3g4fB1 GLN 53 HA 0.17 -0.00 0.38 -0.75 4.36 4.15 3g4fB1 GLN 53 HB2 0.11 0.05 0.19 -0.04 2.15 2.46 3g4fB1 GLN 53 HB3 0.08 0.06 0.16 -0.04 2.02 2.28 3g4fB1 GLN 53 HG2 0.05 -0.01 -0.08 -0.04 2.40 2.33 3g4fB1 GLN 53 HG3 0.06 -0.03 0.09 -0.04 2.39 2.48 3g4fB1 GLN 53 HE21 0.03 -0.01 0.01 -0.04 6.97 6.96 3g4fB1 GLN 53 HE22 0.03 -0.02 0.02 -0.04 7.69 7.68 3g4fB1 GLN 54 H 0.08 0.21 -0.91 -0.55 8.47 7.31 3g4fB1 GLN 54 HA 0.03 0.05 0.44 -0.75 4.36 4.13 3g4fB1 GLN 54 HB2 0.04 0.02 0.04 -0.04 2.15 2.21 3g4fB1 GLN 54 HB3 0.05 0.14 0.12 -0.04 2.02 2.29 3g4fB1 GLN 54 HG2 0.03 -0.02 -0.27 -0.04 2.40 2.11 3g4fB1 GLN 54 HG3 0.02 -0.05 -0.07 -0.04 2.39 2.25 3g4fB1 GLN 54 HE21 0.02 -0.03 -0.04 -0.04 6.97 6.88 3g4fB1 GLN 54 HE22 0.03 0.03 -0.03 -0.04 7.69 7.68 3g4fB1 LEU 55 H 0.07 0.53 0.11 -0.55 8.37 8.53 3g4fB1 LEU 55 HA 0.03 -0.02 0.49 -0.75 4.35 4.10 3g4fB1 LEU 55 HB2 0.23 0.10 0.21 -0.04 1.64 2.13 3g4fB1 LEU 55 HB3 0.18 -0.10 0.04 -0.04 1.64 1.71 3g4fB1 LEU 55 HG 0.08 0.10 0.16 -0.04 1.64 1.94 3g4fB1 LEU 55 HD13 0.12 0.00 -0.06 -0.04 0.93 0.95 3g4fB1 LEU 55 HD23 0.08 -0.03 0.07 -0.04 0.89 0.96 3g4fB1 LYS 56 H 0.07 0.71 -0.23 -0.55 8.42 8.42 3g4fB1 LYS 56 HA -0.59 -0.03 0.32 -0.75 4.32 3.27 3g4fB1 LYS 56 HB2 0.14 -0.01 0.04 -0.04 1.87 1.99 3g4fB1 LYS 56 HB3 0.02 0.22 0.05 -0.04 1.79 2.03 3g4fB1 LYS 56 HG2 -0.01 0.03 -0.09 -0.04 1.46 1.35 3g4fB1 LYS 56 HG3 -0.01 -0.09 -0.16 -0.04 1.46 1.16 3g4fB1 LYS 56 HD2 -0.20 0.00 -0.01 -0.04 1.69 1.44 3g4fB1 LYS 56 HD3 -0.71 -0.04 -0.01 -0.04 1.68 0.88 3g4fB1 LYS 56 HE2 0.04 0.01 -0.03 -0.04 2.99 2.96 3g4fB1 LYS 56 HE3 0.00 0.04 0.04 -0.04 2.99 3.03 3g4fB1 GLU 57 H -0.00 0.38 -0.20 -0.55 8.60 8.24 3g4fB1 GLU 57 HA 0.03 -0.01 0.32 -0.75 4.29 3.87 3g4fB1 GLU 57 HB2 0.01 0.12 0.09 -0.04 2.09 2.27 3g4fB1 GLU 57 HB3 0.01 -0.05 0.13 -0.04 1.99 2.04 3g4fB1 GLU 57 HG2 0.02 0.11 0.13 -0.04 2.34 2.55 3g4fB1 GLU 57 HG3 0.02 0.01 0.08 -0.04 2.34 2.40 3g4fB1 GLU 58 H -0.05 0.41 -0.51 -0.55 8.60 7.90 3g4fB1 GLU 58 HA -0.04 0.06 0.58 -0.75 4.29 4.13 3g4fB1 GLU 58 HB2 -0.04 0.05 0.23 -0.04 2.09 2.29 3g4fB1 GLU 58 HB3 -0.03 -0.07 0.04 -0.04 1.99 1.89 3g4fB1 GLU 58 HG2 -0.01 -0.02 -0.00 -0.04 2.34 2.27 3g4fB1 GLU 58 HG3 -0.00 0.28 0.10 -0.04 2.34 2.68 3g4fB1 VAL 59 H -0.19 0.52 0.09 -0.55 8.24 8.11 3g4fB1 VAL 59 HA -0.08 -0.03 0.37 -0.75 4.13 3.64 3g4fB1 VAL 59 HB -0.66 0.18 0.12 -0.04 2.12 1.71 3g4fB1 VAL 59 HG13 -0.69 -0.01 -0.17 -0.04 0.97 0.07 3g4fB1 VAL 59 HG23 -0.24 -0.00 -0.02 -0.04 0.95 0.65 3g4fB1 ARG 60 H -0.29 0.50 -0.26 -0.55 8.46 7.87 3g4fB1 ARG 60 HA -0.37 -0.03 0.36 -0.75 4.34 3.55 3g4fB1 ARG 60 HB2 0.17 0.02 0.05 -0.04 1.90 2.10 3g4fB1 ARG 60 HB3 -0.01 0.15 0.13 -0.04 1.80 2.03 3g4fB1 ARG 60 HG2 0.02 0.01 -0.18 -0.04 1.67 1.48 3g4fB1 ARG 60 HG3 0.12 -0.08 0.03 -0.04 1.67 1.70 3g4fB1 ARG 60 HD2 0.05 0.03 0.00 -0.04 3.22 3.25 3g4fB1 ARG 60 HD3 0.08 -0.04 -0.00 -0.04 3.22 3.22 3g4fB1 LYS 61 H -0.08 0.52 -0.17 -0.55 8.42 8.13 3g4fB1 LYS 61 HA -0.03 -0.06 0.31 -0.75 4.32 3.79 3g4fB1 LYS 61 HB2 -0.05 0.14 0.29 -0.04 1.87 2.21 3g4fB1 LYS 61 HB3 -0.04 -0.08 0.08 -0.04 1.79 1.71 3g4fB1 LYS 61 HG2 -0.02 -0.09 0.09 -0.04 1.46 1.40 3g4fB1 LYS 61 HG3 -0.02 0.24 0.21 -0.04 1.46 1.85 3g4fB1 LYS 61 HD2 -0.02 -0.02 -0.02 -0.04 1.69 1.60 3g4fB1 LYS 61 HD3 -0.02 -0.05 0.03 -0.04 1.68 1.60 3g4fB1 LYS 61 HE2 -0.01 -0.04 -0.01 -0.04 2.99 2.89 3g4fB1 LYS 61 HE3 -0.01 -0.03 0.02 -0.04 2.99 2.93 3g4fB1 MET 62 H -0.09 0.38 -0.53 -0.55 8.47 7.69 3g4fB1 MET 62 HA -0.12 0.06 0.54 -0.75 4.52 4.25 3g4fB1 MET 62 HB2 -0.10 -0.02 0.02 -0.04 2.15 2.01 3g4fB1 MET 62 HB3 -0.05 0.04 0.08 -0.04 2.03 2.05 3g4fB1 MET 62 HG2 -0.76 0.01 -0.05 -0.04 2.63 1.78 3g4fB1 MET 62 HG3 -0.26 0.02 0.04 -0.04 2.56 2.32 3g4fB1 MET 62 HE3 -0.36 -0.00 0.01 -0.04 2.10 1.71 3g4fB1 ILE 63 H -0.01 0.59 0.11 -0.55 8.25 8.39 3g4fB1 ILE 63 HA 0.22 -0.03 0.51 -0.75 4.18 4.13 3g4fB1 ILE 63 HB -0.06 0.08 0.17 -0.04 1.89 2.04 3g4fB1 ILE 63 HG12 0.10 -0.08 -0.02 -0.04 1.49 1.44 3g4fB1 ILE 63 HG13 -0.11 0.32 0.05 -0.04 1.21 1.43 3g4fB1 ILE 63 HG23 0.03 -0.03 -0.18 -0.04 0.93 0.71 3g4fB1 ILE 63 HD13 -0.37 -0.05 -0.10 -0.04 0.88 0.33 3g4fB1 VAL 64 H -0.02 0.47 -0.10 -0.55 8.24 8.04 3g4fB1 VAL 64 HA 0.01 0.02 0.37 -0.75 4.13 3.77 3g4fB1 VAL 64 HB -0.01 0.05 -0.00 -0.04 2.12 2.12 3g4fB1 VAL 64 HG13 0.01 -0.03 0.00 -0.04 0.97 0.91 3g4fB1 VAL 64 HG23 -0.00 0.12 0.01 -0.04 0.95 1.04 3g4fB1 ALA 65 H -0.04 0.33 -0.19 -0.55 8.40 7.96 3g4fB1 ALA 65 HA -0.02 0.02 0.65 -0.75 4.34 4.23 3g4fB1 ALA 65 HB3 -0.05 -0.02 0.13 -0.04 1.41 1.43 3g4fB1 PRO 66 HA -0.01 0.03 0.34 -0.51 4.44 4.29 3g4fB1 PRO 66 HB2 -0.02 0.01 -0.03 -0.04 2.28 2.20 3g4fB1 PRO 66 HB3 -0.01 -0.01 0.09 -0.04 2.02 2.05 3g4fB1 PRO 66 HG2 -0.01 -0.02 0.09 -0.04 2.03 2.05 3g4fB1 PRO 66 HG3 -0.01 0.07 0.12 -0.04 2.03 2.17 3g4fB1 PRO 66 HD2 -0.02 0.03 0.20 -0.04 3.68 3.85 3g4fB1 PRO 66 HD3 -0.02 0.18 0.34 -0.04 3.65 4.11 3g4fB1 MET 67 H -0.01 0.07 0.11 -0.55 8.47 8.09 3g4fB1 MET 67 HA -0.05 0.23 0.83 -0.75 4.52 4.77 3g4fB1 MET 67 HB2 -0.02 -0.06 -0.04 -0.04 2.15 1.99 3g4fB1 MET 67 HB3 -0.04 -0.18 0.09 -0.04 2.03 1.86 3g4fB1 MET 67 HG2 -0.14 0.04 -0.06 -0.04 2.63 2.43 3g4fB1 MET 67 HG3 -0.11 0.24 -0.14 -0.04 2.56 2.51 3g4fB1 MET 67 HE3 -0.10 -0.03 0.02 -0.04 2.10 1.95 3g4fB1 ALA 68 H -0.03 0.12 0.11 -0.55 8.40 8.07 3g4fB1 ALA 68 HA -0.01 0.08 0.40 -0.75 4.34 4.06 3g4fB1 ALA 68 HB3 -0.00 -0.03 0.14 -0.04 1.41 1.48 3g4fB1 ASN 69 H 0.02 -0.05 0.01 -0.55 8.53 7.96 3g4fB1 ASN 69 HA 0.01 0.38 0.75 -0.75 4.76 5.15 3g4fB1 ASN 69 HB2 0.02 -0.00 0.24 -0.04 2.88 3.10 3g4fB1 ASN 69 HB3 0.02 0.13 -0.06 -0.04 2.79 2.84 3g4fB1 ASN 69 HD21 0.05 -0.01 0.04 -0.04 7.03 7.07 3g4fB1 ASN 69 HD22 0.04 0.14 0.07 -0.04 7.74 7.95 3g4fB1 SER 70 H 0.03 0.24 0.18 -0.55 8.46 8.37 3g4fB1 SER 70 HA 0.04 0.17 0.42 -0.75 4.49 4.36 3g4fB1 SER 70 HB2 0.04 -0.04 0.13 -0.04 3.95 4.05 3g4fB1 SER 70 HB3 0.04 0.07 0.09 -0.04 3.93 4.08 3g4fB1 THR 71 H 0.07 0.07 -0.21 -0.55 8.28 7.66 3g4fB1 THR 71 HA 0.13 0.17 0.41 -0.75 4.39 4.35 3g4fB1 THR 71 HB 0.10 0.02 0.03 -0.04 4.32 4.43 3g4fB1 THR 71 HG23 0.30 0.02 -0.05 -0.04 1.22 1.44 3g4fB1 GLN 72 H 0.07 0.14 -0.27 -0.55 8.47 7.86 3g4fB1 GLN 72 HA 0.11 0.19 0.65 -0.75 4.36 4.55 3g4fB1 GLN 72 HB2 0.03 -0.08 0.08 -0.04 2.15 2.14 3g4fB1 GLN 72 HB3 0.03 0.09 0.06 -0.04 2.02 2.17 3g4fB1 GLN 72 HG2 0.05 0.07 -0.03 -0.04 2.40 2.45 3g4fB1 GLN 72 HG3 0.03 -0.10 -0.01 -0.04 2.39 2.28 3g4fB1 GLN 72 HE21 -0.00 0.06 0.03 -0.04 6.97 7.01 3g4fB1 GLN 72 HE22 0.01 -0.03 0.01 -0.04 7.69 7.64 3g4fB1 LYS 73 H 0.08 0.20 -0.28 -0.55 8.42 7.86 3g4fB1 LYS 73 HA 0.13 0.18 0.63 -0.75 4.32 4.50 3g4fB1 LYS 73 HB2 0.04 0.02 0.08 -0.04 1.87 1.97 3g4fB1 LYS 73 HB3 0.06 0.02 0.18 -0.04 1.79 2.00 3g4fB1 LYS 73 HG2 0.04 0.06 -0.00 -0.04 1.46 1.52 3g4fB1 LYS 73 HG3 0.07 -0.04 -0.26 -0.04 1.46 1.19 3g4fB1 LYS 73 HD2 0.11 0.01 0.02 -0.04 1.69 1.79 3g4fB1 LYS 73 HD3 0.17 -0.14 0.12 -0.04 1.68 1.80 3g4fB1 LYS 73 HE2 0.04 0.34 0.07 -0.04 2.99 3.40 3g4fB1 LYS 73 HE3 0.01 -0.17 0.03 -0.04 2.99 2.82 3g4fB1 LEU 74 H 0.08 0.51 0.10 -0.55 8.37 8.52 3g4fB1 LEU 74 HA 0.06 0.06 0.47 -0.75 4.35 4.18 3g4fB1 LEU 74 HB2 0.08 -0.02 0.05 -0.04 1.64 1.71 3g4fB1 LEU 74 HB3 0.04 0.02 -0.08 -0.04 1.64 1.57 3g4fB1 LEU 74 HG 0.05 0.07 0.17 -0.04 1.64 1.89 3g4fB1 LEU 74 HD13 0.04 -0.03 -0.10 -0.04 0.93 0.80 3g4fB1 LEU 74 HD23 0.02 0.01 0.02 -0.04 0.89 0.91 3g4fB1 ALA 75 H 0.16 0.18 -0.70 -0.55 8.40 7.50 3g4fB1 ALA 75 HA 0.14 0.06 0.32 -0.75 4.34 4.11 3g4fB1 ALA 75 HB3 0.25 0.02 0.02 -0.04 1.41 1.65 3g4fB1 PHE 76 H 0.26 0.23 -0.40 -0.55 8.34 7.88 3g4fB1 PHE 76 HA 0.09 0.06 0.56 -0.75 4.62 4.58 3g4fB1 PHE 76 HB2 0.05 0.11 0.19 -0.04 3.15 3.46 3g4fB1 PHE 76 HB3 0.03 0.10 0.27 -0.04 3.06 3.41 3g4fB1 PHE 76 HD2 0.03 0.03 -0.00 -0.04 7.28 7.29 3g4fB1 PHE 76 HE2 -0.05 -0.03 -0.10 -0.04 7.38 7.16 3g4fB1 PHE 76 HZ -0.12 -0.06 -0.03 -0.04 7.32 7.07 3g4fB1 ILE 77 H 0.11 0.65 0.03 -0.55 8.25 8.48 3g4fB1 ILE 77 HA -0.22 0.01 0.33 -0.75 4.18 3.55 3g4fB1 ILE 77 HB 0.02 0.09 0.12 -0.04 1.89 2.07 3g4fB1 ILE 77 HG12 -0.00 -0.04 0.01 -0.04 1.49 1.41 3g4fB1 ILE 77 HG13 0.09 0.09 0.05 -0.04 1.21 1.40 3g4fB1 ILE 77 HG23 -0.00 -0.01 -0.25 -0.04 0.93 0.63 3g4fB1 ILE 77 HD13 0.02 -0.00 -0.08 -0.04 0.88 0.77 3g4fB1 ASP 78 H 0.01 0.51 -0.26 -0.55 8.40 8.11 3g4fB1 ASP 78 HA -0.03 -0.01 0.36 -0.75 4.63 4.19 3g4fB1 ASP 78 HB2 0.00 0.03 0.10 -0.04 2.71 2.80 3g4fB1 ASP 78 HB3 0.03 0.08 0.07 -0.04 2.70 2.84 3g4fB1 SER 79 H -0.04 0.41 -0.44 -0.55 8.46 7.84 3g4fB1 SER 79 HA -0.12 0.06 0.44 -0.75 4.49 4.11 3g4fB1 SER 79 HB2 -0.05 0.08 0.13 -0.04 3.95 4.08 3g4fB1 SER 79 HB3 -0.26 -0.04 0.04 -0.04 3.93 3.63 3g4fB1 VAL 80 H -0.24 0.46 -0.25 -0.55 8.24 7.66 3g4fB1 VAL 80 HA -0.10 0.06 0.53 -0.75 4.13 3.86 3g4fB1 VAL 80 HB -0.23 0.17 0.16 -0.04 2.12 2.18 3g4fB1 VAL 80 HG13 0.10 -0.04 -0.34 -0.04 0.97 0.65 3g4fB1 VAL 80 HG23 -0.53 0.01 -0.08 -0.04 0.95 0.31 3g4fB1 GLN 81 H -0.05 0.65 0.00 -0.55 8.47 8.52 3g4fB1 GLN 81 HA 0.07 -0.16 0.51 -0.75 4.36 4.03 3g4fB1 GLN 81 HB2 -0.02 0.10 0.08 -0.04 2.15 2.27 3g4fB1 GLN 81 HB3 0.03 0.02 -0.02 -0.04 2.02 2.01 3g4fB1 GLN 81 HG2 0.10 -0.11 -0.03 -0.04 2.40 2.33 3g4fB1 GLN 81 HG3 0.04 0.11 -0.07 -0.04 2.39 2.43 3g4fB1 GLN 81 HE21 0.71 0.05 -0.08 -0.04 6.97 7.61 3g4fB1 GLN 81 HE22 0.21 -0.06 -0.09 -0.04 7.69 7.72 3g4fB1 ARG 82 H -0.14 0.56 -0.25 -0.55 8.46 8.07 3g4fB1 ARG 82 HA -0.12 0.08 0.30 -0.75 4.34 3.85 3g4fB1 ARG 82 HB2 -0.58 0.16 0.10 -0.04 1.90 1.54 3g4fB1 ARG 82 HB3 -0.96 0.01 -0.05 -0.04 1.80 0.75 3g4fB1 ARG 82 HG2 -0.20 0.01 -0.08 -0.04 1.67 1.37 3g4fB1 ARG 82 HG3 -0.23 -0.03 -0.05 -0.04 1.67 1.31 3g4fB1 ARG 82 HD2 -0.62 0.03 -0.07 -0.04 3.22 2.52 3g4fB1 ARG 82 HD3 -0.18 -0.02 -0.08 -0.04 3.22 2.90 3g4fB1 LEU 83 H -0.01 0.17 -0.57 -0.55 8.37 7.42 3g4fB1 LEU 83 HA 0.16 0.18 0.56 -0.75 4.35 4.50 3g4fB1 LEU 83 HB2 0.07 -0.03 0.08 -0.04 1.64 1.72 3g4fB1 LEU 83 HB3 0.12 -0.08 -0.03 -0.04 1.64 1.61 3g4fB1 LEU 83 HG -0.01 0.20 0.00 -0.04 1.64 1.79 3g4fB1 LEU 83 HD13 -0.19 -0.05 -0.15 -0.04 0.93 0.50 3g4fB1 LEU 83 HD23 0.00 0.00 -0.11 -0.04 0.89 0.74 3g4fB1 GLY 84 H 0.10 0.16 -0.25 -0.55 8.43 7.89 3g4fB1 GLY 84 HA2 0.05 0.06 0.20 -0.51 4.01 3.80 3g4fB1 GLY 84 HA3 0.06 0.22 0.66 -0.51 4.01 4.43 3g4fB1 VAL 85 H 0.22 0.26 0.15 -0.55 8.24 8.32 3g4fB1 VAL 85 HA 0.36 0.17 0.86 -0.75 4.13 4.77 3g4fB1 VAL 85 HB 0.54 -0.07 0.06 -0.04 2.12 2.61 3g4fB1 VAL 85 HG13 0.34 0.05 -0.44 -0.04 0.97 0.88 3g4fB1 VAL 85 HG23 0.43 0.02 -0.15 -0.04 0.95 1.20 3g4fB1 SER 86 H 0.24 0.19 0.08 -0.55 8.46 8.42 3g4fB1 SER 86 HA 0.23 0.08 0.36 -0.75 4.49 4.41 3g4fB1 SER 86 HB2 0.16 0.01 -0.06 -0.04 3.95 4.02 3g4fB1 SER 86 HB3 0.14 0.03 -0.03 -0.04 3.93 4.03 3g4fB1 TYR 87 H 0.38 0.13 -0.40 -0.55 8.29 7.85 3g4fB1 TYR 87 HA -0.02 0.06 0.26 -0.75 4.56 4.11 3g4fB1 TYR 87 HB2 -0.15 0.00 0.05 -0.04 3.06 2.92 3g4fB1 TYR 87 HB3 -0.05 0.03 0.04 -0.04 2.98 2.96 3g4fB1 TYR 87 HD2 -0.07 -0.04 -0.09 -0.04 7.15 6.91 3g4fB1 TYR 87 HE2 -0.05 0.14 0.07 -0.04 6.85 6.98 3g4fB1 HIS 88 H -0.91 0.28 -0.26 -0.55 8.41 6.98 3g4fB1 HIS 88 HA -0.44 0.06 0.48 -0.75 4.63 3.99 3g4fB1 HIS 88 HB2 -1.75 0.12 0.06 -0.04 3.26 1.66 3g4fB1 HIS 88 HB3 -1.04 -0.01 0.01 -0.04 3.20 2.12 3g4fB1 HIS 88 HD2 -0.02 0.06 0.03 -0.04 6.97 6.99 3g4fB1 HIS 88 HE1 0.04 0.01 0.00 -0.04 7.75 7.75 3g4fB1 PHE 89 H -0.25 0.40 -0.36 -0.55 8.34 7.58 3g4fB1 PHE 89 HA 0.01 0.16 0.76 -0.75 4.62 4.80 3g4fB1 PHE 89 HB2 -0.01 0.05 0.01 -0.04 3.15 3.16 3g4fB1 PHE 89 HB3 -0.01 -0.04 0.08 -0.04 3.06 3.05 3g4fB1 PHE 89 HD2 -0.04 0.02 -0.11 -0.04 7.28 7.11 3g4fB1 PHE 89 HE2 -0.17 0.07 -0.08 -0.04 7.38 7.15 3g4fB1 PHE 89 HZ -0.86 -0.01 -0.01 -0.04 7.32 6.40 3g4fB1 THR 90 H 0.03 0.35 -0.26 -0.55 8.28 7.85 3g4fB1 THR 90 HA 0.10 0.06 0.30 -0.75 4.39 4.10 3g4fB1 THR 90 HB 0.05 -0.02 0.07 -0.04 4.32 4.37 3g4fB1 THR 90 HG23 0.07 -0.00 -0.10 -0.04 1.22 1.15 3g4fB1 LYS 91 H 0.06 0.14 -0.25 -0.55 8.42 7.81 3g4fB1 LYS 91 HA 0.04 0.10 0.52 -0.75 4.32 4.22 3g4fB1 LYS 91 HB2 0.03 0.02 0.05 -0.04 1.87 1.94 3g4fB1 LYS 91 HB3 0.05 -0.00 0.06 -0.04 1.79 1.85 3g4fB1 LYS 91 HG2 0.03 0.02 -0.06 -0.04 1.46 1.42 3g4fB1 LYS 91 HG3 0.04 0.03 -0.41 -0.04 1.46 1.08 3g4fB1 LYS 91 HD2 0.03 -0.07 0.12 -0.04 1.69 1.74 3g4fB1 LYS 91 HD3 0.03 0.01 0.01 -0.04 1.68 1.69 3g4fB1 LYS 91 HE2 0.02 0.02 -0.03 -0.04 2.99 2.96 3g4fB1 LYS 91 HE3 0.03 0.00 -0.05 -0.04 2.99 2.93 3g4fB1 GLU 92 H 0.10 0.13 -0.09 -0.55 8.60 8.19 3g4fB1 GLU 92 HA 0.05 0.06 0.42 -0.75 4.29 4.07 3g4fB1 GLU 92 HB2 0.14 0.07 0.14 -0.04 2.09 2.41 3g4fB1 GLU 92 HB3 0.05 0.03 0.02 -0.04 1.99 2.04 3g4fB1 GLU 92 HG2 0.07 0.02 0.04 -0.04 2.34 2.43 3g4fB1 GLU 92 HG3 0.05 0.02 0.03 -0.04 2.34 2.41 3g4fB1 ILE 93 H 0.06 0.36 -0.49 -0.55 8.25 7.63 3g4fB1 ILE 93 HA 0.01 0.10 0.55 -0.75 4.18 4.09 3g4fB1 ILE 93 HB 0.04 0.11 0.03 -0.04 1.89 2.02 3g4fB1 ILE 93 HG12 0.01 -0.02 -0.06 -0.04 1.49 1.38 3g4fB1 ILE 93 HG13 0.08 0.00 -0.14 -0.04 1.21 1.11 3g4fB1 ILE 93 HG23 -0.09 -0.01 -0.18 -0.04 0.93 0.61 3g4fB1 ILE 93 HD13 0.10 0.00 -0.11 -0.04 0.88 0.84 3g4fB1 GLU 94 H -0.01 0.50 0.09 -0.55 8.60 8.64 3g4fB1 GLU 94 HA -0.09 0.04 0.33 -0.75 4.29 3.82 3g4fB1 GLU 94 HB2 0.01 0.06 0.17 -0.04 2.09 2.29 3g4fB1 GLU 94 HB3 0.03 0.01 0.07 -0.04 1.99 2.06 3g4fB1 GLU 94 HG2 0.05 -0.03 0.02 -0.04 2.34 2.33 3g4fB1 GLU 94 HG3 0.10 -0.01 0.05 -0.04 2.34 2.44 3g4fB1 ASP 95 H 0.02 0.33 -0.59 -0.55 8.40 7.62 3g4fB1 ASP 95 HA 0.05 0.04 0.59 -0.75 4.63 4.55 3g4fB1 ASP 95 HB2 0.03 0.17 0.04 -0.04 2.71 2.90 3g4fB1 ASP 95 HB3 0.03 -0.01 -0.01 -0.04 2.70 2.67 3g4fB1 GLU 96 H 0.01 0.39 -0.01 -0.55 8.60 8.44 3g4fB1 GLU 96 HA 0.01 -0.01 0.18 -0.75 4.29 3.72 3g4fB1 GLU 96 HB2 0.02 0.21 0.23 -0.04 2.09 2.51 3g4fB1 GLU 96 HB3 0.01 -0.06 0.06 -0.04 1.99 1.97 3g4fB1 GLU 96 HG2 0.04 0.09 0.05 -0.04 2.34 2.48 3g4fB1 GLU 96 HG3 0.02 -0.15 0.07 -0.04 2.34 2.24 3g4fB1 LEU 97 H -0.03 0.50 -0.38 -0.55 8.37 7.91 3g4fB1 LEU 97 HA -0.06 0.01 0.52 -0.75 4.35 4.07 3g4fB1 LEU 97 HB2 -0.07 0.10 -0.05 -0.04 1.64 1.58 3g4fB1 LEU 97 HB3 -0.11 -0.01 -0.07 -0.04 1.64 1.41 3g4fB1 LEU 97 HG -0.08 0.02 -0.09 -0.04 1.64 1.46 3g4fB1 LEU 97 HD13 -0.22 0.00 -0.16 -0.04 0.93 0.51 3g4fB1 LEU 97 HD23 -0.01 -0.02 -0.07 -0.04 0.89 0.74 3g4fB1 GLU 98 H -0.02 0.56 -0.16 -0.55 8.60 8.43 3g4fB1 GLU 98 HA -0.34 0.05 0.59 -0.75 4.29 3.83 3g4fB1 GLU 98 HB2 0.16 0.16 0.21 -0.04 2.09 2.58 3g4fB1 GLU 98 HB3 0.09 0.04 0.18 -0.04 1.99 2.26 3g4fB1 GLU 98 HG2 0.27 -0.06 -0.09 -0.04 2.34 2.43 3g4fB1 GLU 98 HG3 0.21 -0.02 0.08 -0.04 2.34 2.57 3g4fB1 ASN 99 H 0.01 0.44 -0.12 -0.55 8.53 8.32 3g4fB1 ASN 99 HA 0.07 0.01 0.47 -0.75 4.76 4.55 3g4fB1 ASN 99 HB2 0.01 0.24 0.15 -0.04 2.88 3.24 3g4fB1 ASN 99 HB3 0.02 -0.03 0.01 -0.04 2.79 2.74 3g4fB1 ASN 99 HD21 0.02 -0.01 -0.01 -0.04 7.03 6.99 3g4fB1 ASN 99 HD22 0.01 0.02 0.02 -0.04 7.74 7.76 3g4fB1 ILE 100 H -0.02 0.34 -0.20 -0.55 8.25 7.82 3g4fB1 ILE 100 HA -0.01 0.07 0.25 -0.75 4.18 3.73 3g4fB1 ILE 100 HB -0.04 0.13 0.09 -0.04 1.89 2.03 3g4fB1 ILE 100 HG12 0.01 -0.10 0.08 -0.04 1.49 1.43 3g4fB1 ILE 100 HG13 -0.00 0.21 0.20 -0.04 1.21 1.58 3g4fB1 ILE 100 HG23 0.00 -0.03 0.00 -0.04 0.93 0.87 3g4fB1 ILE 100 HD13 0.01 -0.05 -0.00 -0.04 0.88 0.80 3g4fB1 TYR 101 H -0.07 0.28 -0.67 -0.55 8.29 7.27 3g4fB1 TYR 101 HA -0.17 0.08 0.54 -0.75 4.56 4.26 3g4fB1 TYR 101 HB2 -0.54 -0.01 0.02 -0.04 3.06 2.50 3g4fB1 TYR 101 HB3 -0.63 0.08 0.13 -0.04 2.98 2.52 3g4fB1 TYR 101 HD2 -0.36 0.01 -0.07 -0.04 7.15 6.69 3g4fB1 TYR 101 HE2 -0.04 -0.01 -0.18 -0.04 6.85 6.58 3g4fB1 HIS 102 H -0.06 0.41 -0.03 -0.55 8.41 8.18 3g4fB1 HIS 102 HA -0.28 0.10 0.78 -0.75 4.63 4.47 3g4fB1 HIS 102 HB2 -0.04 0.10 0.20 -0.04 3.26 3.48 3g4fB1 HIS 102 HB3 -0.06 -0.08 0.01 -0.04 3.20 3.03 3g4fB1 HIS 102 HD2 -0.09 -0.02 0.03 -0.04 6.97 6.85 3g4fB1 HIS 102 HE1 0.15 -0.03 -0.01 -0.04 7.75 7.82 3g4fB1 ASN 103 H 0.02 0.69 0.06 -0.55 8.53 8.76 3g4fB1 ASN 103 HA -0.00 0.08 0.57 -0.75 4.76 4.65 3g4fB1 ASN 103 HB2 0.01 -0.01 0.11 -0.04 2.88 2.95 3g4fB1 ASN 103 HB3 0.00 -0.07 0.05 -0.04 2.79 2.73 3g4fB1 ASN 103 HD21 0.02 -0.03 0.04 -0.04 7.03 7.01 3g4fB1 ASN 103 HD22 0.02 -0.06 -0.01 -0.04 7.74 7.64 3g4fB1 ASN 104 H -0.04 0.39 -0.02 -0.55 8.53 8.32 3g4fB1 ASN 104 HA -0.01 0.10 0.80 -0.75 4.76 4.89 3g4fB1 ASN 104 HB2 -0.04 0.30 -0.30 -0.04 2.88 2.80 3g4fB1 ASN 104 HB3 -0.05 -0.02 -0.10 -0.04 2.79 2.59 3g4fB1 ASN 104 HD21 0.00 -0.03 -0.25 -0.04 7.03 6.72 3g4fB1 ASN 104 HD22 -0.01 -0.01 -0.18 -0.04 7.74 7.49 3g4fB1 ASN 105 H -0.00 0.19 -0.01 -0.55 8.53 8.15 3g4fB1 ASN 105 HA -0.01 0.16 0.83 -0.75 4.76 4.98 3g4fB1 ASN 105 HB2 -0.00 0.01 0.05 -0.04 2.88 2.90 3g4fB1 ASN 105 HB3 -0.00 -0.00 0.08 -0.04 2.79 2.82 3g4fB1 ASN 105 HD21 -0.01 0.03 0.07 -0.04 7.03 7.08 3g4fB1 ASN 105 HD22 -0.00 -0.06 0.02 -0.04 7.74 7.65 3g4fB1 ASP 106 H -0.01 0.31 -0.12 -0.55 8.40 8.03 3g4fB1 ASP 106 HA -0.01 0.06 0.30 -0.75 4.63 4.23 3g4fB1 ASP 106 HB2 -0.01 -0.01 0.07 -0.04 2.71 2.71 3g4fB1 ASP 106 HB3 -0.01 0.06 0.04 -0.04 2.70 2.75 3g4fB1 ALA 107 H -0.01 0.06 -0.58 -0.55 8.40 7.31 3g4fB1 ALA 107 HA -0.03 0.11 0.91 -0.75 4.34 4.57 3g4fB1 ALA 107 HB3 -0.03 0.00 0.03 -0.04 1.41 1.37 3g4fB1 GLU 108 H -0.01 0.17 0.12 -0.55 8.60 8.34 3g4fB1 GLU 108 HA -0.02 0.32 0.03 -0.75 4.29 3.87 3g4fB1 GLU 108 HB2 -0.07 0.10 0.15 -0.04 2.09 2.23 3g4fB1 GLU 108 HB3 -0.05 -0.04 0.05 -0.04 1.99 1.91 3g4fB1 GLU 108 HG2 -0.02 -0.01 -0.08 -0.04 2.34 2.18 3g4fB1 GLU 108 HG3 0.00 -0.02 -0.49 -0.04 2.34 1.79 3g4fB1 ASN 109 H 0.03 0.36 0.15 -0.55 8.53 8.53 3g4fB1 ASN 109 HA 0.06 0.09 0.75 -0.75 4.76 4.91 3g4fB1 ASN 109 HB2 0.07 0.09 -0.07 -0.04 2.88 2.92 3g4fB1 ASN 109 HB3 0.08 -0.19 -0.00 -0.04 2.79 2.64 3g4fB1 ASN 109 HD21 0.02 0.04 -0.21 -0.04 7.03 6.84 3g4fB1 ASN 109 HD22 0.03 0.01 -0.18 -0.04 7.74 7.55 3g4fB1 ASP 110 H 0.12 0.08 0.14 -0.55 8.40 8.20 3g4fB1 ASP 110 HA 0.17 0.16 0.37 -0.75 4.63 4.58 3g4fB1 ASP 110 HB2 0.23 -0.46 0.12 -0.04 2.71 2.56 3g4fB1 ASP 110 HB3 0.17 0.04 0.22 -0.04 2.70 3.09 3g4fB1 LEU 111 H 0.27 0.19 0.19 -0.55 8.37 8.47 3g4fB1 LEU 111 HA -0.26 0.21 0.59 -0.75 4.35 4.13 3g4fB1 LEU 111 HB2 0.04 0.07 0.13 -0.04 1.64 1.84 3g4fB1 LEU 111 HB3 0.08 -0.13 0.11 -0.04 1.64 1.66 3g4fB1 LEU 111 HG -0.09 0.08 -0.15 -0.04 1.64 1.44 3g4fB1 LEU 111 HD13 -0.69 0.01 0.05 -0.04 0.93 0.25 3g4fB1 LEU 111 HD23 -0.04 -0.03 -0.25 -0.04 0.89 0.53 3g4fB1 TYR 112 H 0.23 -0.02 -0.18 -0.55 8.29 7.77 3g4fB1 TYR 112 HA 0.04 0.15 0.38 -0.75 4.56 4.38 3g4fB1 TYR 112 HB2 0.05 -0.04 0.06 -0.04 3.06 3.09 3g4fB1 TYR 112 HB3 0.06 -0.15 0.13 -0.04 2.98 2.98 3g4fB1 TYR 112 HD2 0.06 -0.08 -0.21 -0.04 7.15 6.87 3g4fB1 TYR 112 HE2 0.07 0.08 -0.08 -0.04 6.85 6.88 3g4fB1 THR 113 H 0.31 -0.02 -0.05 -0.55 8.28 7.98 3g4fB1 THR 113 HA 0.09 0.06 0.31 -0.75 4.39 4.11 3g4fB1 THR 113 HB 0.12 -0.03 0.05 -0.04 4.32 4.42 3g4fB1 THR 113 HG23 0.08 0.04 -0.10 -0.04 1.22 1.19 3g4fB1 THR 114 H 0.08 0.60 -0.56 -0.55 8.28 7.86 3g4fB1 THR 114 HA -0.01 0.03 0.24 -0.75 4.39 3.90 3g4fB1 THR 114 HB -0.05 -0.00 0.07 -0.04 4.32 4.30 3g4fB1 THR 114 HG23 -0.31 0.01 -0.20 -0.04 1.22 0.69 3g4fB1 SER 115 H -0.05 0.52 -0.20 -0.55 8.46 8.19 3g4fB1 SER 115 HA 0.17 0.04 0.25 -0.75 4.49 4.19 3g4fB1 SER 115 HB2 -0.03 0.07 0.08 -0.04 3.95 4.03 3g4fB1 SER 115 HB3 0.05 0.06 -0.46 -0.04 3.93 3.53 3g4fB1 ILE 116 H -0.15 0.62 -0.14 -0.55 8.25 8.04 3g4fB1 ILE 116 HA -0.03 0.07 0.41 -0.75 4.18 3.87 3g4fB1 ILE 116 HB -0.44 -0.02 0.00 -0.04 1.89 1.39 3g4fB1 ILE 116 HG12 -0.03 -0.01 -0.07 -0.04 1.49 1.33 3g4fB1 ILE 116 HG13 -0.06 -0.00 0.05 -0.04 1.21 1.15 3g4fB1 ILE 116 HG23 -0.14 0.03 -0.18 -0.04 0.93 0.60 3g4fB1 ILE 116 HD13 -0.05 -0.00 -0.14 -0.04 0.88 0.64 3g4fB1 ARG 117 H 0.01 0.51 -0.23 -0.55 8.46 8.19 3g4fB1 ARG 117 HA 0.03 0.04 0.71 -0.75 4.34 4.37 3g4fB1 ARG 117 HB2 0.03 -0.10 0.05 -0.04 1.90 1.85 3g4fB1 ARG 117 HB3 0.04 0.18 0.08 -0.04 1.80 2.05 3g4fB1 ARG 117 HG2 0.06 0.01 -0.22 -0.04 1.67 1.48 3g4fB1 ARG 117 HG3 0.03 -0.03 0.01 -0.04 1.67 1.64 3g4fB1 ARG 117 HD2 0.02 -0.09 -0.05 -0.04 3.22 3.06 3g4fB1 ARG 117 HD3 0.03 -0.02 -0.10 -0.04 3.22 3.09 3g4fB1 PHE 118 H 0.20 0.34 -0.32 -0.55 8.34 8.00 3g4fB1 PHE 118 HA 0.06 0.07 0.53 -0.75 4.62 4.53 3g4fB1 PHE 118 HB2 -0.00 -0.02 -0.00 -0.04 3.15 3.09 3g4fB1 PHE 118 HB3 0.18 0.12 0.11 -0.04 3.06 3.42 3g4fB1 PHE 118 HD2 0.15 -0.03 -0.20 -0.04 7.28 7.16 3g4fB1 PHE 118 HE2 0.12 0.08 -0.27 -0.04 7.38 7.27 3g4fB1 PHE 118 HZ 0.10 -0.02 -0.16 -0.04 7.32 7.20 3g4fB1 ARG 119 H 0.18 0.33 -0.13 -0.55 8.46 8.30 3g4fB1 ARG 119 HA 0.04 0.13 0.35 -0.75 4.34 4.11 3g4fB1 ARG 119 HB2 0.12 0.04 0.07 -0.04 1.90 2.09 3g4fB1 ARG 119 HB3 0.05 -0.01 0.13 -0.04 1.80 1.92 3g4fB1 ARG 119 HG2 -0.00 0.00 -0.25 -0.04 1.67 1.38 3g4fB1 ARG 119 HG3 0.02 0.04 -0.09 -0.04 1.67 1.59 3g4fB1 ARG 119 HD2 -0.02 -0.01 -0.14 -0.04 3.22 3.01 3g4fB1 ARG 119 HD3 0.03 -0.04 -0.37 -0.04 3.22 2.80 3g4fB1 LEU 120 H 0.03 0.36 -0.07 -0.55 8.37 8.15 3g4fB1 LEU 120 HA 0.07 0.05 0.39 -0.75 4.35 4.11 3g4fB1 LEU 120 HB2 0.04 0.05 0.09 -0.04 1.64 1.79 3g4fB1 LEU 120 HB3 0.10 -0.03 -0.01 -0.04 1.64 1.66 3g4fB1 LEU 120 HG 0.03 0.13 0.13 -0.04 1.64 1.88 3g4fB1 LEU 120 HD13 0.03 -0.02 0.04 -0.04 0.93 0.93 3g4fB1 LEU 120 HD23 0.05 -0.01 -0.05 -0.04 0.89 0.83 3g4fB1 LEU 121 H 0.01 0.33 -0.38 -0.55 8.37 7.79 3g4fB1 LEU 121 HA 0.18 0.02 0.30 -0.75 4.35 4.10 3g4fB1 LEU 121 HB2 -0.03 0.11 0.06 -0.04 1.64 1.75 3g4fB1 LEU 121 HB3 -0.03 -0.05 0.02 -0.04 1.64 1.53 3g4fB1 LEU 121 HG -0.00 0.00 0.07 -0.04 1.64 1.67 3g4fB1 LEU 121 HD13 0.08 -0.00 -0.08 -0.04 0.93 0.88 3g4fB1 LEU 121 HD23 -0.23 -0.03 -0.06 -0.04 0.89 0.52 3g4fB1 ARG 122 H -0.17 0.40 -0.31 -0.55 8.46 7.82 3g4fB1 ARG 122 HA -0.15 0.15 0.50 -0.75 4.34 4.08 3g4fB1 ARG 122 HB2 -0.38 0.08 0.15 -0.04 1.90 1.71 3g4fB1 ARG 122 HB3 -0.25 0.02 -0.00 -0.04 1.80 1.52 3g4fB1 ARG 122 HG2 -0.85 -0.02 0.09 -0.04 1.67 0.85 3g4fB1 ARG 122 HG3 -1.71 -0.08 -0.03 -0.04 1.67 -0.20 3g4fB1 ARG 122 HD2 -0.19 0.08 0.03 -0.04 3.22 3.10 3g4fB1 ARG 122 HD3 -0.25 0.06 0.07 -0.04 3.22 3.06 3g4fB1 GLU 123 H -0.09 0.45 -0.18 -0.55 8.60 8.24 3g4fB1 GLU 123 HA -0.24 0.07 0.44 -0.75 4.29 3.80 3g4fB1 GLU 123 HB2 -0.14 -0.01 0.06 -0.04 2.09 1.96 3g4fB1 GLU 123 HB3 -0.12 0.07 0.14 -0.04 1.99 2.05 3g4fB1 GLU 123 HG2 -0.54 -0.02 -0.26 -0.04 2.34 1.47 3g4fB1 GLU 123 HG3 -0.33 0.01 0.01 -0.04 2.34 1.99 3g4fB1 HIS 124 H 0.07 0.38 -0.29 -0.55 8.41 8.03 3g4fB1 HIS 124 HA -0.03 0.09 0.57 -0.75 4.63 4.51 3g4fB1 HIS 124 HB2 0.16 0.05 0.09 -0.04 3.26 3.53 3g4fB1 HIS 124 HB3 0.04 -0.07 0.19 -0.04 3.20 3.32 3g4fB1 HIS 124 HD2 0.02 0.20 0.02 -0.04 6.97 7.16 3g4fB1 HIS 124 HE1 0.04 -0.06 -0.06 -0.04 7.75 7.62 3g4fB1 GLY 125 H -0.07 0.38 -0.85 -0.55 8.43 7.35 3g4fB1 GLY 125 HA2 -0.05 0.20 0.25 -0.51 4.01 3.90 3g4fB1 GLY 125 HA3 -0.17 -0.01 0.34 -0.51 4.01 3.66 3g4fB1 TYR 126 H -0.07 0.55 -0.22 -0.55 8.29 7.99 3g4fB1 TYR 126 HA -0.34 0.02 0.59 -0.75 4.56 4.08 3g4fB1 TYR 126 HB2 -0.36 0.00 0.08 -0.04 3.06 2.74 3g4fB1 TYR 126 HB3 -1.28 -0.05 -0.08 -0.04 2.98 1.53 3g4fB1 TYR 126 HD2 -0.46 -0.01 -0.00 -0.04 7.15 6.65 3g4fB1 TYR 126 HE2 -0.06 -0.07 -0.02 -0.04 6.85 6.67 3g4fB1 ASN 127 H -0.08 0.14 0.16 -0.55 8.53 8.21 3g4fB1 ASN 127 HA 0.01 0.15 0.27 -0.75 4.76 4.43 3g4fB1 ASN 127 HB2 0.11 -0.07 0.22 -0.04 2.88 3.09 3g4fB1 ASN 127 HB3 0.07 -0.03 0.09 -0.04 2.79 2.88 3g4fB1 ASN 127 HD21 0.01 0.30 -0.01 -0.04 7.03 7.29 3g4fB1 ASN 127 HD22 0.04 -0.09 0.00 -0.04 7.74 7.64 3g4fB1 VAL 128 H 0.01 0.70 0.20 -0.55 8.24 8.59 3g4fB1 VAL 128 HA 0.23 0.02 0.65 -0.75 4.13 4.27 3g4fB1 VAL 128 HB -0.04 0.06 0.07 -0.04 2.12 2.17 3g4fB1 VAL 128 HG13 0.27 -0.01 -0.09 -0.04 0.97 1.11 3g4fB1 VAL 128 HG23 0.15 0.05 -0.06 -0.04 0.95 1.05 3g4fB1 SER 129 H 0.18 0.08 0.15 -0.55 8.46 8.33 3g4fB1 SER 129 HA 0.19 0.21 0.43 -0.75 4.49 4.57 3g4fB1 SER 129 HB2 0.11 0.16 0.09 -0.04 3.95 4.27 3g4fB1 SER 129 HB3 0.11 -0.08 0.11 -0.04 3.93 4.03 3g4fB1 CYS 130 H 0.19 0.25 0.16 -0.55 8.50 8.55 3g4fB1 CYS 130 HA 0.25 0.14 0.34 -0.75 4.58 4.56 3g4fB1 CYS 130 HB2 0.08 -0.08 0.14 -0.04 2.97 3.07 3g4fB1 CYS 130 HB3 0.15 0.13 0.15 -0.04 2.97 3.36 3g4fB1 ASP 131 H 0.12 0.07 -0.79 -0.55 8.40 7.26 3g4fB1 ASP 131 HA 0.09 0.14 0.53 -0.75 4.63 4.63 3g4fB1 ASP 131 HB2 0.05 0.01 0.09 -0.04 2.71 2.82 3g4fB1 ASP 131 HB3 0.06 0.01 -0.00 -0.04 2.70 2.73 3g4fB1 VAL 132 H 0.05 0.51 -0.15 -0.55 8.24 8.10 3g4fB1 VAL 132 HA -0.02 0.08 0.51 -0.75 4.13 3.94 3g4fB1 VAL 132 HB -0.20 -0.00 0.03 -0.04 2.12 1.90 3g4fB1 VAL 132 HG13 0.02 0.00 0.04 -0.04 0.97 0.99 3g4fB1 VAL 132 HG23 -0.39 0.11 -0.09 -0.04 0.95 0.55 3g4fB1 PHE 133 H 0.13 0.23 -0.52 -0.55 8.34 7.63 3g4fB1 PHE 133 HA 0.25 0.14 0.55 -0.75 4.62 4.81 3g4fB1 PHE 133 HB2 -0.05 0.16 -0.01 -0.04 3.15 3.21 3g4fB1 PHE 133 HB3 0.01 -0.01 0.05 -0.04 3.06 3.07 3g4fB1 PHE 133 HD2 -0.26 0.02 -0.07 -0.04 7.28 6.92 3g4fB1 PHE 133 HE2 -1.16 0.01 -0.13 -0.04 7.38 6.07 3g4fB1 PHE 133 HZ -0.51 0.03 -0.13 -0.04 7.32 6.67 3g4fB1 ASN 134 H 0.11 0.45 -0.44 -0.55 8.53 8.10 3g4fB1 ASN 134 HA 0.05 0.10 0.57 -0.75 4.76 4.73 3g4fB1 ASN 134 HB2 0.02 0.18 0.14 -0.04 2.88 3.18 3g4fB1 ASN 134 HB3 0.00 -0.01 0.02 -0.04 2.79 2.76 3g4fB1 ASN 134 HD21 0.03 -0.04 0.00 -0.04 7.03 6.98 3g4fB1 ASN 134 HD22 0.02 0.03 0.04 -0.04 7.74 7.78 3g4fB1 LYS 135 H -0.00 0.24 -0.18 -0.55 8.42 7.92 3g4fB1 LYS 135 HA -0.13 0.08 0.33 -0.75 4.32 3.85 3g4fB1 LYS 135 HB2 -0.40 -0.04 0.19 -0.04 1.87 1.58 3g4fB1 LYS 135 HB3 -0.16 -0.00 0.10 -0.04 1.79 1.69 3g4fB1 LYS 135 HG2 -0.07 0.03 0.06 -0.04 1.46 1.43 3g4fB1 LYS 135 HG3 -0.36 0.02 -0.09 -0.04 1.46 0.99 3g4fB1 LYS 135 HD2 -0.14 -0.03 0.11 -0.04 1.69 1.59 3g4fB1 LYS 135 HD3 -0.06 0.12 0.14 -0.04 1.68 1.83 3g4fB1 LYS 135 HE2 -1.07 -0.02 -0.02 -0.04 2.99 1.84 3g4fB1 LYS 135 HE3 -0.38 -0.07 0.06 -0.04 2.99 2.56 3g4fB1 PHE 136 H 0.10 0.36 -1.25 -0.55 8.34 6.99 3g4fB1 PHE 136 HA 0.03 0.09 0.79 -0.75 4.62 4.78 3g4fB1 PHE 136 HB2 0.14 0.23 -0.07 -0.04 3.15 3.41 3g4fB1 PHE 136 HB3 0.16 -0.10 0.14 -0.04 3.06 3.23 3g4fB1 PHE 136 HD2 0.06 -0.05 -0.11 -0.04 7.28 7.15 3g4fB1 PHE 136 HE2 -0.02 -0.03 -0.02 -0.04 7.38 7.27 3g4fB1 PHE 136 HZ 0.01 0.13 -0.26 -0.04 7.32 7.16 3g4fB1 LYS 137 H -0.01 0.49 0.11 -0.55 8.42 8.45 3g4fB1 LYS 137 HA -0.13 0.15 0.93 -0.75 4.32 4.52 3g4fB1 LYS 137 HB2 -0.10 0.06 0.13 -0.04 1.87 1.92 3g4fB1 LYS 137 HB3 -0.13 0.05 -0.10 -0.04 1.79 1.57 3g4fB1 LYS 137 HG2 -0.54 -0.04 -0.39 -0.04 1.46 0.45 3g4fB1 LYS 137 HG3 -0.49 0.01 -0.22 -0.04 1.46 0.71 3g4fB1 LYS 137 HD2 -0.20 -0.05 -0.06 -0.04 1.69 1.34 3g4fB1 LYS 137 HD3 -0.19 -0.02 -0.12 -0.04 1.68 1.31 3g4fB1 LYS 137 HE2 -0.45 0.16 -0.07 -0.04 2.99 2.58 3g4fB1 LYS 137 HE3 -0.57 -0.05 -0.05 -0.04 2.99 2.27 3g4fB1 ASP 138 H -0.03 0.40 0.17 -0.55 8.40 8.39 3g4fB1 ASP 138 HA -0.02 0.11 0.51 -0.75 4.63 4.48 3g4fB1 ASP 138 HB2 0.00 -0.03 0.15 -0.04 2.71 2.79 3g4fB1 ASP 138 HB3 0.01 -0.01 0.10 -0.04 2.70 2.77 3g4fB1 GLU 139 H -0.01 0.14 0.16 -0.55 8.60 8.34 3g4fB1 GLU 139 HA -0.02 0.14 0.32 -0.75 4.29 3.97 3g4fB1 GLU 139 HB2 -0.01 0.01 0.14 -0.04 2.09 2.19 3g4fB1 GLU 139 HB3 -0.01 -0.04 0.07 -0.04 1.99 1.97 3g4fB1 GLU 139 HG2 -0.01 0.04 -0.02 -0.04 2.34 2.32 3g4fB1 GLU 139 HG3 -0.01 0.02 0.07 -0.04 2.34 2.38 3g4fB1 GLN 140 H -0.01 -0.11 -0.71 -0.55 8.47 7.09 3g4fB1 GLN 140 HA -0.01 0.13 0.27 -0.75 4.36 3.99 3g4fB1 GLN 140 HB2 0.00 -0.11 -0.01 -0.04 2.15 1.99 3g4fB1 GLN 140 HB3 0.00 0.06 -0.02 -0.04 2.02 2.02 3g4fB1 GLN 140 HG2 0.01 0.02 -0.02 -0.04 2.40 2.37 3g4fB1 GLN 140 HG3 0.00 0.07 -0.02 -0.04 2.39 2.40 3g4fB1 GLN 140 HE21 0.00 -0.00 -0.03 -0.04 6.97 6.89 3g4fB1 GLN 140 HE22 0.00 0.07 -0.05 -0.04 7.69 7.67 3g4fB1 GLY 141 H -0.04 0.39 -0.20 -0.55 8.43 8.03 3g4fB1 GLY 141 HA2 -0.08 0.05 0.21 -0.51 4.01 3.69 3g4fB1 GLY 141 HA3 -0.04 0.19 0.79 -0.51 4.01 4.43 3g4fB1 ASN 142 H -0.04 -0.07 -0.03 -0.55 8.53 7.84 3g4fB1 ASN 142 HA -0.07 0.24 0.81 -0.75 4.76 4.99 3g4fB1 ASN 142 HB2 0.05 -0.05 -0.11 -0.04 2.88 2.73 3g4fB1 ASN 142 HB3 0.11 0.05 0.03 -0.04 2.79 2.94 3g4fB1 ASN 142 HD21 0.02 0.07 -0.12 -0.04 7.03 6.96 3g4fB1 ASN 142 HD22 0.04 -0.04 -0.09 -0.04 7.74 7.60 3g4fB1 PHE 143 H 0.17 0.15 0.14 -0.55 8.34 8.25 3g4fB1 PHE 143 HA -0.06 0.27 0.71 -0.75 4.62 4.78 3g4fB1 PHE 143 HB2 -0.27 -0.05 0.16 -0.04 3.15 2.95 3g4fB1 PHE 143 HB3 -0.35 0.04 0.07 -0.04 3.06 2.78 3g4fB1 PHE 143 HD2 -0.22 0.01 0.08 -0.04 7.28 7.12 3g4fB1 PHE 143 HE2 -0.15 0.00 -0.05 -0.04 7.38 7.14 3g4fB1 PHE 143 HZ -0.19 0.09 0.06 -0.04 7.32 7.23 3g4fB1 LYS 144 H 0.12 0.36 0.19 -0.55 8.42 8.54 3g4fB1 LYS 144 HA 0.08 0.02 0.39 -0.75 4.32 4.06 3g4fB1 LYS 144 HB2 0.14 0.02 0.04 -0.04 1.87 2.03 3g4fB1 LYS 144 HB3 0.07 -0.12 0.10 -0.04 1.79 1.80 3g4fB1 LYS 144 HG2 0.03 -0.06 -0.04 -0.04 1.46 1.36 3g4fB1 LYS 144 HG3 0.06 0.09 -0.30 -0.04 1.46 1.26 3g4fB1 LYS 144 HD2 0.02 0.04 -0.05 -0.04 1.69 1.66 3g4fB1 LYS 144 HD3 0.02 -0.05 -0.03 -0.04 1.68 1.58 3g4fB1 LYS 144 HE2 -0.02 -0.05 -0.21 -0.04 2.99 2.67 3g4fB1 LYS 144 HE3 -0.05 0.08 -0.33 -0.04 2.99 2.65 3g4fB1 SER 145 H 0.08 0.14 0.20 -0.55 8.46 8.33 3g4fB1 SER 145 HA 0.10 0.21 0.61 -0.75 4.49 4.66 3g4fB1 SER 145 HB2 0.05 -0.02 0.11 -0.04 3.95 4.05 3g4fB1 SER 145 HB3 0.05 0.06 0.07 -0.04 3.93 4.06 3g4fB1 SER 146 H 0.07 0.07 -0.05 -0.55 8.46 8.00 3g4fB1 SER 146 HA 0.05 0.12 0.40 -0.75 4.49 4.30 3g4fB1 SER 146 HB2 0.05 0.05 0.09 -0.04 3.95 4.10 3g4fB1 SER 146 HB3 0.05 -0.01 0.09 -0.04 3.93 4.03 3g4fB1 VAL 147 H 0.11 0.13 -0.92 -0.55 8.24 7.01 3g4fB1 VAL 147 HA 0.11 0.03 0.61 -0.75 4.13 4.12 3g4fB1 VAL 147 HB 0.15 0.43 0.02 -0.04 2.12 2.67 3g4fB1 VAL 147 HG13 -0.02 0.01 -0.22 -0.04 0.97 0.69 3g4fB1 VAL 147 HG23 0.23 -0.03 -0.01 -0.04 0.95 1.10 3g4fB1 THR 148 H 0.08 0.18 -0.04 -0.55 8.28 7.94 3g4fB1 THR 148 HA -0.17 0.05 0.22 -0.75 4.39 3.74 3g4fB1 THR 148 HB -0.65 0.01 0.08 -0.04 4.32 3.71 3g4fB1 THR 148 HG23 -0.11 0.00 0.05 -0.04 1.22 1.13 3g4fB1 SER 149 H 0.02 0.03 -0.86 -0.55 8.46 7.11 3g4fB1 SER 149 HA -0.00 0.19 0.62 -0.75 4.49 4.54 3g4fB1 SER 149 HB2 0.03 -0.00 0.02 -0.04 3.95 3.96 3g4fB1 SER 149 HB3 0.02 -0.03 -0.03 -0.04 3.93 3.84 3g4fB1 ASP 150 H 0.05 0.25 -0.06 -0.55 8.40 8.08 3g4fB1 ASP 150 HA 0.04 -0.02 0.49 -0.75 4.63 4.38 3g4fB1 ASP 150 HB2 0.07 0.13 0.22 -0.04 2.71 3.08 3g4fB1 ASP 150 HB3 0.07 0.09 0.23 -0.04 2.70 3.05 3g4fB1 VAL 151 H 0.04 0.22 0.32 -0.55 8.24 8.26 3g4fB1 VAL 151 HA 0.05 0.20 0.18 -0.75 4.13 3.80 3g4fB1 VAL 151 HB 0.03 -0.10 0.08 -0.04 2.12 2.09 3g4fB1 VAL 151 HG13 0.04 0.02 -0.07 -0.04 0.97 0.92 3g4fB1 VAL 151 HG23 0.02 0.08 0.11 -0.04 0.95 1.12 3g4fB1 ARG 152 H 0.05 0.05 -0.08 -0.55 8.46 7.93 3g4fB1 ARG 152 HA 0.11 0.20 0.58 -0.75 4.34 4.48 3g4fB1 ARG 152 HB2 0.03 -0.06 0.14 -0.04 1.90 1.97 3g4fB1 ARG 152 HB3 0.09 -0.02 -0.02 -0.04 1.80 1.81 3g4fB1 ARG 152 HG2 0.07 0.07 0.04 -0.04 1.67 1.80 3g4fB1 ARG 152 HG3 0.02 0.04 0.04 -0.04 1.67 1.72 3g4fB1 ARG 152 HD2 -0.12 0.03 -0.01 -0.04 3.22 3.08 3g4fB1 ARG 152 HD3 -0.06 0.08 0.01 -0.04 3.22 3.21 3g4fB1 GLY 153 H 0.13 0.08 -0.09 -0.55 8.43 8.01 3g4fB1 GLY 153 HA2 0.23 -0.03 0.19 -0.51 4.01 3.89 3g4fB1 GLY 153 HA3 0.13 -0.03 0.19 -0.51 4.01 3.79 3g4fB1 LEU 154 H 0.09 0.22 -0.93 -0.55 8.37 7.20 3g4fB1 LEU 154 HA 0.05 0.02 0.36 -0.75 4.35 4.03 3g4fB1 LEU 154 HB2 0.07 0.10 -0.02 -0.04 1.64 1.74 3g4fB1 LEU 154 HB3 0.08 0.02 -0.16 -0.04 1.64 1.54 3g4fB1 LEU 154 HG 0.07 0.25 -0.14 -0.04 1.64 1.78 3g4fB1 LEU 154 HD13 0.05 -0.03 -0.22 -0.04 0.93 0.69 3g4fB1 LEU 154 HD23 0.19 -0.06 -0.16 -0.04 0.89 0.81 3g4fB1 LEU 155 H 0.11 0.48 -0.12 -0.55 8.37 8.29 3g4fB1 LEU 155 HA 0.14 0.16 0.62 -0.75 4.35 4.51 3g4fB1 LEU 155 HB2 0.09 0.12 0.12 -0.04 1.64 1.93 3g4fB1 LEU 155 HB3 0.14 0.01 0.14 -0.04 1.64 1.88 3g4fB1 LEU 155 HG 0.14 -0.05 -0.16 -0.04 1.64 1.53 3g4fB1 LEU 155 HD13 0.15 0.00 -0.01 -0.04 0.93 1.04 3g4fB1 LEU 155 HD23 0.11 0.00 -0.11 -0.04 0.89 0.85 3g4fB1 GLU 156 H 0.11 0.35 -0.09 -0.55 8.60 8.43 3g4fB1 GLU 156 HA 0.03 0.05 0.40 -0.75 4.29 4.01 3g4fB1 GLU 156 HB2 -0.00 0.04 0.07 -0.04 2.09 2.16 3g4fB1 GLU 156 HB3 -0.10 -0.04 -0.04 -0.04 1.99 1.77 3g4fB1 GLU 156 HG2 0.05 0.01 -0.07 -0.04 2.34 2.29 3g4fB1 GLU 156 HG3 -0.80 -0.04 -0.04 -0.04 2.34 1.42 3g4fB1 LEU 157 H 0.05 0.37 -0.43 -0.55 8.37 7.81 3g4fB1 LEU 157 HA -0.00 -0.01 0.27 -0.75 4.35 3.86 3g4fB1 LEU 157 HB2 -0.07 0.01 0.08 -0.04 1.64 1.61 3g4fB1 LEU 157 HB3 -0.02 0.12 0.04 -0.04 1.64 1.74 3g4fB1 LEU 157 HG -0.17 0.08 -0.12 -0.04 1.64 1.38 3g4fB1 LEU 157 HD13 -0.24 -0.02 0.02 -0.04 0.93 0.65 3g4fB1 LEU 157 HD23 -0.37 -0.02 0.00 -0.04 0.89 0.46 3g4fB1 TYR 158 H 0.17 0.13 -0.79 -0.55 8.29 7.25 3g4fB1 TYR 158 HA -0.02 0.09 0.42 -0.75 4.56 4.30 3g4fB1 TYR 158 HB2 0.03 0.09 0.06 -0.04 3.06 3.20 3g4fB1 TYR 158 HB3 0.05 0.08 0.18 -0.04 2.98 3.24 3g4fB1 TYR 158 HD2 0.04 -0.04 -0.09 -0.04 7.15 7.01 3g4fB1 TYR 158 HE2 0.04 0.21 -0.09 -0.04 6.85 6.97 3g4fB1 GLN 159 H 0.12 0.52 0.00 -0.55 8.47 8.57 3g4fB1 GLN 159 HA -0.07 0.00 0.44 -0.75 4.36 3.97 3g4fB1 GLN 159 HB2 0.04 0.03 0.14 -0.04 2.15 2.32 3g4fB1 GLN 159 HB3 -0.01 -0.06 0.01 -0.04 2.02 1.92 3g4fB1 GLN 159 HG2 0.13 0.17 0.04 -0.04 2.40 2.70 3g4fB1 GLN 159 HG3 0.04 -0.02 -0.01 -0.04 2.39 2.35 3g4fB1 GLN 159 HE21 0.07 0.12 0.01 -0.04 6.97 7.13 3g4fB1 GLN 159 HE22 0.12 0.01 -0.04 -0.04 7.69 7.74 3g4fB1 ALA 160 H 0.04 0.65 -0.10 -0.55 8.40 8.45 3g4fB1 ALA 160 HA 0.18 -0.04 0.24 -0.75 4.34 3.98 3g4fB1 ALA 160 HB3 0.16 0.01 0.02 -0.04 1.41 1.56 3g4fB1 SER 161 H -0.11 0.36 -0.89 -0.55 8.46 7.28 3g4fB1 SER 161 HA -0.20 -0.03 0.33 -0.75 4.49 3.83 3g4fB1 SER 161 HB2 -0.25 -0.12 0.04 -0.04 3.95 3.57 3g4fB1 SER 161 HB3 -0.22 0.26 0.05 -0.04 3.93 3.97 3g4fB1 TYR 162 H 0.02 0.77 -0.17 -0.55 8.29 8.37 3g4fB1 TYR 162 HA -0.15 0.11 0.62 -0.75 4.56 4.38 3g4fB1 TYR 162 HB2 -0.20 0.09 0.14 -0.04 3.06 3.05 3g4fB1 TYR 162 HB3 -0.22 -0.04 0.07 -0.04 2.98 2.74 3g4fB1 TYR 162 HD2 -0.44 0.08 0.06 -0.04 7.15 6.81 3g4fB1 TYR 162 HE2 -0.79 0.03 -0.06 -0.04 6.85 5.99 3g4fB1 LEU 163 H 0.11 0.35 -0.42 -0.55 8.37 7.86 3g4fB1 LEU 163 HA 0.06 0.21 0.73 -0.75 4.35 4.59 3g4fB1 LEU 163 HB2 0.15 0.09 0.03 -0.04 1.64 1.87 3g4fB1 LEU 163 HB3 -0.03 -0.01 0.05 -0.04 1.64 1.61 3g4fB1 LEU 163 HG -0.00 0.09 -0.11 -0.04 1.64 1.57 3g4fB1 LEU 163 HD13 0.02 -0.06 -0.15 -0.04 0.93 0.70 3g4fB1 LEU 163 HD23 -0.11 0.03 -0.12 -0.04 0.89 0.64 3g4fB1 ARG 164 H 0.03 0.21 -0.61 -0.55 8.46 7.54 3g4fB1 ARG 164 HA 0.14 -0.04 0.33 -0.75 4.34 4.02 3g4fB1 ARG 164 HB2 -0.00 -0.16 0.09 -0.04 1.90 1.79 3g4fB1 ARG 164 HB3 -0.05 0.20 0.08 -0.04 1.80 1.99 3g4fB1 ARG 164 HG2 -0.04 0.03 -0.16 -0.04 1.67 1.46 3g4fB1 ARG 164 HG3 -0.03 0.19 -0.23 -0.04 1.67 1.56 3g4fB1 ARG 164 HD2 -0.06 -0.07 -0.09 -0.04 3.22 2.96 3g4fB1 ARG 164 HD3 -0.07 -0.23 -0.15 -0.04 3.22 2.74 3g4fB1 VAL 165 H 0.07 0.02 0.10 -0.55 8.24 7.89 3g4fB1 VAL 165 HA -0.05 0.22 0.79 -0.75 4.13 4.34 3g4fB1 VAL 165 HB 0.04 -0.20 0.16 -0.04 2.12 2.08 3g4fB1 VAL 165 HG13 0.05 0.07 -0.13 -0.04 0.97 0.92 3g4fB1 VAL 165 HG23 0.08 0.07 -0.04 -0.04 0.95 1.02 3g4fB1 HIS 166 H 0.01 0.13 0.05 -0.55 8.41 8.05 3g4fB1 HIS 166 HA 0.04 0.09 0.58 -0.75 4.63 4.60 3g4fB1 HIS 166 HB2 0.04 0.05 0.07 -0.04 3.26 3.38 3g4fB1 HIS 166 HB3 0.04 -0.07 0.11 -0.04 3.20 3.24 3g4fB1 HIS 166 HD2 0.04 -0.03 0.02 -0.04 6.97 6.95 3g4fB1 HIS 166 HE1 0.03 0.05 0.01 -0.04 7.75 7.80 3g4fB1 GLY 167 H 0.17 0.12 0.12 -0.55 8.43 8.29 3g4fB1 GLY 167 HA2 0.07 -0.02 0.33 -0.51 4.01 3.89 3g4fB1 GLY 167 HA3 0.08 0.08 0.34 -0.51 4.01 4.00 3g4fB1 GLU 168 H 0.06 0.17 -0.37 -0.55 8.60 7.91 3g4fB1 GLU 168 HA 0.04 0.17 0.76 -0.75 4.29 4.51 3g4fB1 GLU 168 HB2 0.03 0.09 0.12 -0.04 2.09 2.29 3g4fB1 GLU 168 HB3 0.03 -0.10 0.17 -0.04 1.99 2.05 3g4fB1 GLU 168 HG2 0.09 0.04 -0.06 -0.04 2.34 2.36 3g4fB1 GLU 168 HG3 0.08 0.40 -0.49 -0.04 2.34 2.29 3g4fB1 ASP 169 H 0.03 0.23 -0.10 -0.55 8.40 8.01 3g4fB1 ASP 169 HA 0.01 0.07 0.28 -0.75 4.63 4.23 3g4fB1 ASP 169 HB2 0.01 0.07 -0.03 -0.04 2.71 2.71 3g4fB1 ASP 169 HB3 0.02 0.05 0.07 -0.04 2.70 2.80 3g4fB1 ILE 170 H -0.00 0.08 -0.36 -0.55 8.25 7.42 3g4fB1 ILE 170 HA -0.02 0.10 0.32 -0.75 4.18 3.82 3g4fB1 ILE 170 HB -0.02 0.01 0.02 -0.04 1.89 1.85 3g4fB1 ILE 170 HG12 -0.05 0.01 -0.21 -0.04 1.49 1.20 3g4fB1 ILE 170 HG13 -0.04 -0.02 0.07 -0.04 1.21 1.18 3g4fB1 ILE 170 HG23 0.01 0.01 -0.05 -0.04 0.93 0.86 3g4fB1 ILE 170 HD13 0.08 0.06 -0.18 -0.04 0.88 0.80 3g4fB1 LEU 171 H -0.07 0.44 -0.22 -0.55 8.37 7.97 3g4fB1 LEU 171 HA -0.21 0.09 0.86 -0.75 4.35 4.34 3g4fB1 LEU 171 HB2 -0.11 0.09 0.15 -0.04 1.64 1.72 3g4fB1 LEU 171 HB3 -0.20 0.12 0.06 -0.04 1.64 1.58 3g4fB1 LEU 171 HG -0.34 -0.10 -0.06 -0.04 1.64 1.09 3g4fB1 LEU 171 HD13 -0.27 0.02 -0.05 -0.04 0.93 0.58 3g4fB1 LEU 171 HD23 -0.90 0.01 -0.06 -0.04 0.89 -0.10 3g4fB1 ASP 172 H -0.04 0.34 0.06 -0.55 8.40 8.21 3g4fB1 ASP 172 HA -0.05 0.09 0.42 -0.75 4.63 4.34 3g4fB1 ASP 172 HB2 0.00 -0.03 0.14 -0.04 2.71 2.78 3g4fB1 ASP 172 HB3 0.00 0.00 0.06 -0.04 2.70 2.72 3g4fB1 GLU 173 H 0.00 0.12 -0.91 -0.55 8.60 7.27 3g4fB1 GLU 173 HA 0.06 0.11 0.79 -0.75 4.29 4.50 3g4fB1 GLU 173 HB2 0.11 0.14 0.08 -0.04 2.09 2.38 3g4fB1 GLU 173 HB3 0.25 -0.07 -0.07 -0.04 1.99 2.06 3g4fB1 GLU 173 HG2 0.07 -0.03 -0.01 -0.04 2.34 2.32 3g4fB1 GLU 173 HG3 0.04 0.02 -0.11 -0.04 2.34 2.25 3g4fB1 ALA 174 H 0.03 0.38 0.15 -0.55 8.40 8.41 3g4fB1 ALA 174 HA -0.26 -0.08 0.38 -0.75 4.34 3.63 3g4fB1 ALA 174 HB3 -0.20 0.03 0.17 -0.04 1.41 1.37 3g4fB1 ILE 175 H -0.07 0.36 -0.58 -0.55 8.25 7.42 3g4fB1 ILE 175 HA -0.02 0.10 0.44 -0.75 4.18 3.94 3g4fB1 ILE 175 HB -0.25 0.06 -0.02 -0.04 1.89 1.64 3g4fB1 ILE 175 HG12 -0.28 0.02 -0.09 -0.04 1.49 1.11 3g4fB1 ILE 175 HG13 -0.05 -0.02 -0.30 -0.04 1.21 0.80 3g4fB1 ILE 175 HG23 -0.07 -0.01 -0.05 -0.04 0.93 0.75 3g4fB1 ILE 175 HD13 -0.12 0.00 -0.04 -0.04 0.88 0.68 3g4fB1 SER 176 H 0.02 0.22 -0.05 -0.55 8.46 8.10 3g4fB1 SER 176 HA 0.03 0.05 0.42 -0.75 4.49 4.24 3g4fB1 SER 176 HB2 0.07 0.03 0.16 -0.04 3.95 4.17 3g4fB1 SER 176 HB3 0.04 -0.04 0.03 -0.04 3.93 3.91 3g4fB1 PHE 177 H 0.16 0.54 -0.14 -0.55 8.34 8.35 3g4fB1 PHE 177 HA -0.08 -0.02 0.40 -0.75 4.62 4.17 3g4fB1 PHE 177 HB2 -0.06 0.01 0.05 -0.04 3.15 3.10 3g4fB1 PHE 177 HB3 -0.29 0.05 0.13 -0.04 3.06 2.91 3g4fB1 PHE 177 HD2 -0.04 0.03 -0.04 -0.04 7.28 7.20 3g4fB1 PHE 177 HE2 0.06 0.02 -0.08 -0.04 7.38 7.34 3g4fB1 PHE 177 HZ -0.07 -0.04 -0.08 -0.04 7.32 7.09 3g4fB1 THR 178 H 0.27 0.50 -0.02 -0.55 8.28 8.49 3g4fB1 THR 178 HA 0.18 -0.10 0.17 -0.75 4.39 3.89 3g4fB1 THR 178 HB 0.14 0.02 -0.01 -0.04 4.32 4.43 3g4fB1 THR 178 HG23 0.09 -0.07 -0.01 -0.04 1.22 1.19 3g4fB1 THR 179 H 0.05 0.39 -0.72 -0.55 8.28 7.45 3g4fB1 THR 179 HA -0.16 0.03 0.50 -0.75 4.39 4.01 3g4fB1 THR 179 HB 0.02 0.10 0.12 -0.04 4.32 4.52 3g4fB1 THR 179 HG23 -0.02 -0.03 -0.05 -0.04 1.22 1.08 3g4fB1 HIS 180 H -0.02 0.67 0.14 -0.55 8.41 8.66 3g4fB1 HIS 180 HA -0.16 -0.01 0.57 -0.75 4.63 4.27 3g4fB1 HIS 180 HB2 -0.23 0.02 0.20 -0.04 3.26 3.21 3g4fB1 HIS 180 HB3 -0.48 0.20 0.32 -0.04 3.20 3.21 3g4fB1 HIS 180 HD2 -0.18 0.01 0.01 -0.04 6.97 6.76 3g4fB1 HIS 180 HE1 -0.32 -0.02 -0.08 -0.04 7.75 7.29 3g4fB1 HIS 181 H -0.17 0.34 -0.09 -0.55 8.41 7.95 3g4fB1 HIS 181 HA 0.02 -0.01 0.07 -0.75 4.63 3.97 3g4fB1 HIS 181 HB2 -0.19 0.03 -0.05 -0.04 3.26 3.02 3g4fB1 HIS 181 HB3 -0.04 0.08 0.04 -0.04 3.20 3.23 3g4fB1 HIS 181 HD2 0.05 0.02 -0.03 -0.04 6.97 6.97 3g4fB1 HIS 181 HE1 -0.56 -0.03 -0.02 -0.04 7.75 7.09 3g4fB1 LEU 182 H -0.05 0.18 -1.13 -0.55 8.37 6.82 3g4fB1 LEU 182 HA -0.02 0.08 0.63 -0.75 4.35 4.28 3g4fB1 LEU 182 HB2 -0.15 0.15 0.10 -0.04 1.64 1.70 3g4fB1 LEU 182 HB3 -0.12 -0.06 -0.11 -0.04 1.64 1.31 3g4fB1 LEU 182 HG -0.01 0.05 -0.12 -0.04 1.64 1.53 3g4fB1 LEU 182 HD13 -0.16 0.00 -0.16 -0.04 0.93 0.58 3g4fB1 LEU 182 HD23 0.01 -0.04 -0.18 -0.04 0.89 0.64 3g4fB1 SER 183 H -0.11 0.60 0.11 -0.55 8.46 8.52 3g4fB1 SER 183 HA -0.07 0.02 0.55 -0.75 4.49 4.24 3g4fB1 SER 183 HB2 -0.14 0.15 0.32 -0.04 3.95 4.24 3g4fB1 SER 183 HB3 -0.10 -0.08 0.02 -0.04 3.93 3.73 3g4fB1 LEU 184 H -0.15 0.52 -0.11 -0.55 8.37 8.08 3g4fB1 LEU 184 HA -0.08 0.03 0.32 -0.75 4.35 3.87 3g4fB1 LEU 184 HB2 -0.08 0.04 -0.15 -0.04 1.64 1.41 3g4fB1 LEU 184 HB3 -0.11 -0.05 0.04 -0.04 1.64 1.47 3g4fB1 LEU 184 HG -0.39 0.50 0.03 -0.04 1.64 1.74 3g4fB1 LEU 184 HD13 -0.71 -0.03 -0.12 -0.04 0.93 0.03 3g4fB1 LEU 184 HD23 -0.31 -0.03 -0.01 -0.04 0.89 0.49 3g4fB1 ALA 185 H -0.03 0.25 -0.58 -0.55 8.40 7.50 3g4fB1 ALA 185 HA 0.00 0.06 0.70 -0.75 4.34 4.35 3g4fB1 ALA 185 HB3 0.02 0.00 0.12 -0.04 1.41 1.52 3g4fB1 VAL 186 H -0.02 0.38 -0.45 -0.55 8.24 7.60 3g4fB1 VAL 186 HA 0.00 0.01 0.39 -0.75 4.13 3.77 3g4fB1 VAL 186 HB -0.02 0.16 0.18 -0.04 2.12 2.40 3g4fB1 VAL 186 HG13 0.01 -0.03 -0.18 -0.04 0.97 0.73 3g4fB1 VAL 186 HG23 -0.02 0.11 0.03 -0.04 0.95 1.03 3g4fB1 ALA 187 H -0.01 0.20 -0.10 -0.55 8.40 7.95 3g4fB1 ALA 187 HA 0.01 0.03 0.32 -0.75 4.34 3.94 3g4fB1 ALA 187 HB3 -0.00 0.01 0.06 -0.04 1.41 1.44 3g4fB1 SER 188 H 0.01 0.15 -0.34 -0.55 8.46 7.73 3g4fB1 SER 188 HA 0.01 0.07 0.48 -0.75 4.49 4.30 3g4fB1 SER 188 HB2 0.01 -0.05 0.18 -0.04 3.95 4.06 3g4fB1 SER 188 HB3 0.01 -0.04 0.07 -0.04 3.93 3.92 3g4fB1 LEU 189 H 0.02 0.49 -0.69 -0.55 8.37 7.64 3g4fB1 LEU 189 HA 0.02 0.10 0.98 -0.75 4.35 4.69 3g4fB1 LEU 189 HB2 0.02 0.56 0.16 -0.04 1.64 2.34 3g4fB1 LEU 189 HB3 0.02 -0.26 -0.15 -0.04 1.64 1.22 3g4fB1 LEU 189 HG 0.02 0.38 -0.12 -0.04 1.64 1.88 3g4fB1 LEU 189 HD13 0.02 -0.07 -0.11 -0.04 0.93 0.72 3g4fB1 LEU 189 HD23 0.02 -0.05 -0.02 -0.04 0.89 0.80 3g4fB1 ASP 190 H 0.03 0.15 0.14 -0.55 8.40 8.17 3g4fB1 ASP 190 HA 0.05 0.17 0.97 -0.75 4.63 5.07 3g4fB1 ASP 190 HB2 0.03 -0.04 0.17 -0.04 2.71 2.82 3g4fB1 ASP 190 HB3 0.04 0.12 0.05 -0.04 2.70 2.87 3g4fB1 HIS 191 H 0.14 0.21 0.15 -0.55 8.41 8.37 3g4fB1 HIS 191 HA 0.01 -0.21 0.36 -0.75 4.63 4.04 3g4fB1 HIS 191 HB2 0.00 0.04 0.16 -0.04 3.26 3.43 3g4fB1 HIS 191 HB3 -0.00 0.05 0.05 -0.04 3.20 3.26 3g4fB1 HIS 191 HD2 -0.02 0.04 -0.08 -0.04 6.97 6.87 3g4fB1 HIS 191 HE1 -0.03 0.04 0.01 -0.04 7.75 7.72 3g4fB1 PRO 192 HA -1.37 0.01 0.40 -0.51 4.44 2.96 3g4fB1 PRO 192 HB2 -0.17 0.06 0.03 -0.04 2.28 2.16 3g4fB1 PRO 192 HB3 -0.36 0.06 0.17 -0.04 2.02 1.85 3g4fB1 PRO 192 HG2 -0.05 0.14 0.15 -0.04 2.03 2.24 3g4fB1 PRO 192 HG3 0.01 0.02 0.10 -0.04 2.03 2.12 3g4fB1 PRO 192 HD2 -0.03 0.03 0.31 -0.04 3.68 3.95 3g4fB1 PRO 192 HD3 0.02 0.25 0.61 -0.04 3.65 4.49 3g4fB1 LEU 193 H -0.05 0.40 0.05 -0.55 8.37 8.22 3g4fB1 LEU 193 HA 0.01 0.03 0.42 -0.75 4.35 4.05 3g4fB1 LEU 193 HB2 0.01 0.03 0.11 -0.04 1.64 1.75 3g4fB1 LEU 193 HB3 0.01 0.17 0.06 -0.04 1.64 1.84 3g4fB1 LEU 193 HG 0.03 0.05 -0.27 -0.04 1.64 1.41 3g4fB1 LEU 193 HD13 0.05 -0.02 0.04 -0.04 0.93 0.96 3g4fB1 LEU 193 HD23 0.03 -0.00 -0.04 -0.04 0.89 0.83 3g4fB1 SER 194 H -0.01 0.13 -0.55 -0.55 8.46 7.48 3g4fB1 SER 194 HA 0.02 0.13 0.33 -0.75 4.49 4.22 3g4fB1 SER 194 HB2 0.05 0.05 -0.05 -0.04 3.95 3.95 3g4fB1 SER 194 HB3 0.04 0.14 -0.14 -0.04 3.93 3.92 3g4fB1 GLU 195 H -0.08 0.18 -0.34 -0.55 8.60 7.82 3g4fB1 GLU 195 HA 0.09 0.08 0.52 -0.75 4.29 4.23 3g4fB1 GLU 195 HB2 0.04 -0.05 0.06 -0.04 2.09 2.10 3g4fB1 GLU 195 HB3 -0.16 0.14 0.13 -0.04 1.99 2.06 3g4fB1 GLU 195 HG2 -0.03 0.01 -0.04 -0.04 2.34 2.25 3g4fB1 GLU 195 HG3 0.12 0.02 -0.19 -0.04 2.34 2.25 3g4fB1 GLU 196 H 0.01 0.38 -0.04 -0.55 8.60 8.41 3g4fB1 GLU 196 HA 0.21 0.07 0.41 -0.75 4.29 4.22 3g4fB1 GLU 196 HB2 0.09 0.02 0.06 -0.04 2.09 2.21 3g4fB1 GLU 196 HB3 0.10 0.02 0.08 -0.04 1.99 2.15 3g4fB1 GLU 196 HG2 0.16 -0.01 -0.08 -0.04 2.34 2.37 3g4fB1 GLU 196 HG3 0.23 0.03 -0.02 -0.04 2.34 2.54 3g4fB1 VAL 197 H 0.06 0.61 -0.10 -0.55 8.24 8.25 3g4fB1 VAL 197 HA 0.03 -0.00 0.25 -0.75 4.13 3.66 3g4fB1 VAL 197 HB 0.02 0.06 0.05 -0.04 2.12 2.20 3g4fB1 VAL 197 HG13 -0.04 0.01 -0.20 -0.04 0.97 0.70 3g4fB1 VAL 197 HG23 0.03 0.04 -0.01 -0.04 0.95 0.98 3g4fB1 SER 198 H 0.05 0.58 -0.16 -0.55 8.46 8.39 3g4fB1 SER 198 HA 0.00 0.03 0.32 -0.75 4.49 4.08 3g4fB1 SER 198 HB2 0.03 -0.05 0.08 -0.04 3.95 3.97 3g4fB1 SER 198 HB3 0.04 0.21 0.17 -0.04 3.93 4.32 3g4fB1 HIS 199 H 0.18 0.59 -0.28 -0.55 8.41 8.35 3g4fB1 HIS 199 HA 0.00 -0.00 0.53 -0.75 4.63 4.41 3g4fB1 HIS 199 HB2 0.15 -0.06 0.09 -0.04 3.26 3.40 3g4fB1 HIS 199 HB3 0.04 0.10 0.14 -0.04 3.20 3.43 3g4fB1 HIS 199 HD2 -0.23 0.01 -0.21 -0.04 6.97 6.49 3g4fB1 HIS 199 HE1 -0.16 -0.01 -0.07 -0.04 7.75 7.45 3g4fB1 ALA 200 H 0.11 0.91 0.02 -0.55 8.40 8.89 3g4fB1 ALA 200 HA 0.04 0.14 0.30 -0.75 4.34 4.07 3g4fB1 ALA 200 HB3 0.15 -0.03 0.02 -0.04 1.41 1.51 3g4fB1 LEU 201 H -0.04 0.30 -0.75 -0.55 8.37 7.33 3g4fB1 LEU 201 HA -0.07 0.03 0.41 -0.75 4.35 3.96 3g4fB1 LEU 201 HB2 -0.06 0.17 0.10 -0.04 1.64 1.81 3g4fB1 LEU 201 HB3 -0.06 -0.07 -0.05 -0.04 1.64 1.42 3g4fB1 LEU 201 HG -0.26 0.01 -0.13 -0.04 1.64 1.22 3g4fB1 LEU 201 HD13 -0.08 -0.04 -0.24 -0.04 0.93 0.53 3g4fB1 LEU 201 HD23 -0.22 -0.02 0.00 -0.04 0.89 0.61 3g4fB1 LYS 202 H -0.09 0.33 -0.03 -0.55 8.42 8.09 3g4fB1 LYS 202 HA -0.04 0.01 0.57 -0.75 4.32 4.11 3g4fB1 LYS 202 HB2 -0.21 0.09 0.12 -0.04 1.87 1.83 3g4fB1 LYS 202 HB3 -0.07 -0.07 0.07 -0.04 1.79 1.67 3g4fB1 LYS 202 HG2 -0.02 -0.06 0.03 -0.04 1.46 1.37 3g4fB1 LYS 202 HG3 -0.03 0.32 0.14 -0.04 1.46 1.85 3g4fB1 LYS 202 HD2 0.00 -0.04 0.00 -0.04 1.69 1.62 3g4fB1 LYS 202 HD3 0.02 -0.06 -0.02 -0.04 1.68 1.58 3g4fB1 LYS 202 HE2 -0.00 0.07 -0.00 -0.04 2.99 3.01 3g4fB1 LYS 202 HE3 0.07 -0.06 -0.03 -0.04 2.99 2.93 3g4fB1 GLN 203 H -0.18 0.36 -0.51 -0.55 8.47 7.59 3g4fB1 GLN 203 HA -0.16 0.07 0.73 -0.75 4.36 4.24 3g4fB1 GLN 203 HB2 -0.22 0.03 -0.39 -0.04 2.15 1.53 3g4fB1 GLN 203 HB3 -0.61 -0.00 -0.08 -0.04 2.02 1.28 3g4fB1 GLN 203 HG2 -0.10 -0.11 -0.17 -0.04 2.40 1.98 3g4fB1 GLN 203 HG3 -0.16 0.18 -0.48 -0.04 2.39 1.89 3g4fB1 GLN 203 HE21 -0.10 0.07 -0.44 -0.04 6.97 6.46 3g4fB1 GLN 203 HE22 -0.18 0.23 -0.38 -0.04 7.69 7.33 3g4fB1 SER 204 H -0.34 0.10 -0.01 -0.55 8.46 7.68 3g4fB1 SER 204 HA -0.24 0.15 0.35 -0.75 4.49 4.00 3g4fB1 SER 204 HB2 -1.12 -0.15 0.09 -0.04 3.95 2.73 3g4fB1 SER 204 HB3 -1.59 0.14 0.05 -0.04 3.93 2.49 3g4fB1 ILE 205 H -0.22 0.09 0.14 -0.55 8.25 7.70 3g4fB1 ILE 205 HA -0.11 0.20 0.49 -0.75 4.18 4.01 3g4fB1 ILE 205 HB -0.10 -0.09 0.10 -0.04 1.89 1.76 3g4fB1 ILE 205 HG12 -0.05 0.08 -0.05 -0.04 1.49 1.44 3g4fB1 ILE 205 HG13 -0.04 -0.00 0.03 -0.04 1.21 1.16 3g4fB1 ILE 205 HG23 -0.08 0.02 -0.23 -0.04 0.93 0.60 3g4fB1 ILE 205 HD13 -0.03 -0.01 -0.05 -0.04 0.88 0.74 3g4fB1 ARG 206 H -0.24 0.07 -0.01 -0.55 8.46 7.73 3g4fB1 ARG 206 HA -0.11 0.06 0.22 -0.75 4.34 3.76 3g4fB1 ARG 206 HB2 -0.07 -0.00 -0.04 -0.04 1.90 1.74 3g4fB1 ARG 206 HB3 -0.18 -0.07 0.02 -0.04 1.80 1.53 3g4fB1 ARG 206 HG2 -0.12 0.08 -0.15 -0.04 1.67 1.43 3g4fB1 ARG 206 HG3 -0.10 0.04 -0.52 -0.04 1.67 1.05 3g4fB1 ARG 206 HD2 0.04 0.10 -0.11 -0.04 3.22 3.21 3g4fB1 ARG 206 HD3 0.21 -0.02 -0.07 -0.04 3.22 3.30 3g4fB1 ARG 207 H -0.37 -0.05 -0.90 -0.55 8.46 6.59 3g4fB1 ARG 207 HA -0.18 0.18 0.47 -0.75 4.34 4.05 3g4fB1 ARG 207 HB2 -0.54 -0.04 -0.12 -0.04 1.90 1.16 3g4fB1 ARG 207 HB3 -0.45 0.00 0.01 -0.04 1.80 1.32 3g4fB1 ARG 207 HG2 -2.08 0.06 -0.18 -0.04 1.67 -0.57 3g4fB1 ARG 207 HG3 -0.86 -0.09 -0.18 -0.04 1.67 0.51 3g4fB1 ARG 207 HD2 -0.68 0.00 -0.06 -0.04 3.22 2.44 3g4fB1 ARG 207 HD3 -1.48 0.00 -0.06 -0.04 3.22 1.64 3g4fB1 GLY 208 H -0.13 0.32 -0.35 -0.55 8.43 7.73 3g4fB1 GLY 208 HA2 -0.01 0.07 0.60 -0.51 4.01 4.16 3g4fB1 GLY 208 HA3 -0.04 0.04 0.18 -0.51 4.01 3.68 3g4fB1 LEU 209 H 0.05 0.12 0.07 -0.55 8.37 8.07 3g4fB1 LEU 209 HA 0.02 0.21 0.55 -0.75 4.35 4.37 3g4fB1 LEU 209 HB2 0.06 -0.05 0.14 -0.04 1.64 1.75 3g4fB1 LEU 209 HB3 -0.03 -0.14 -0.01 -0.04 1.64 1.42 3g4fB1 LEU 209 HG 0.07 0.12 -0.17 -0.04 1.64 1.63 3g4fB1 LEU 209 HD13 -0.05 -0.01 -0.02 -0.04 0.93 0.81 3g4fB1 LEU 209 HD23 -0.01 0.04 -0.04 -0.04 0.89 0.83 3g4fB1 PRO 210 HA -0.02 0.10 0.14 -0.51 4.44 4.15 3g4fB1 PRO 210 HB2 -0.05 -0.03 -0.02 -0.04 2.28 2.13 3g4fB1 PRO 210 HB3 0.02 0.02 0.05 -0.04 2.02 2.07 3g4fB1 PRO 210 HG2 0.11 0.01 0.06 -0.04 2.03 2.17 3g4fB1 PRO 210 HG3 0.03 0.12 0.07 -0.04 2.03 2.21 3g4fB1 PRO 210 HD2 0.02 0.13 0.16 -0.04 3.68 3.94 3g4fB1 PRO 210 HD3 0.02 0.26 0.28 -0.04 3.65 4.17 3g4fB1 ARG 211 H -0.10 0.14 -0.32 -0.55 8.46 7.62 3g4fB1 ARG 211 HA -0.14 0.19 0.75 -0.75 4.34 4.38 3g4fB1 ARG 211 HB2 -0.19 0.03 0.02 -0.04 1.90 1.72 3g4fB1 ARG 211 HB3 -0.06 0.06 -0.11 -0.04 1.80 1.65 3g4fB1 ARG 211 HG2 -0.37 0.02 0.04 -0.04 1.67 1.32 3g4fB1 ARG 211 HG3 -0.87 -0.05 -0.04 -0.04 1.67 0.66 3g4fB1 ARG 211 HD2 -0.01 0.03 -0.05 -0.04 3.22 3.15 3g4fB1 ARG 211 HD3 -0.08 0.03 -0.04 -0.04 3.22 3.09 3g4fB1 VAL 212 H 0.03 0.15 -0.08 -0.55 8.24 7.79 3g4fB1 VAL 212 HA 0.16 0.10 0.53 -0.75 4.13 4.16 3g4fB1 VAL 212 HB 0.12 0.07 0.06 -0.04 2.12 2.33 3g4fB1 VAL 212 HG13 0.15 0.01 -0.07 -0.04 0.97 1.02 3g4fB1 VAL 212 HG23 0.26 -0.00 0.02 -0.04 0.95 1.19 3g4fB1 GLU 213 H 0.05 0.37 -0.39 -0.55 8.60 8.09 3g4fB1 GLU 213 HA 0.09 0.05 0.36 -0.75 4.29 4.03 3g4fB1 GLU 213 HB2 0.02 0.09 -0.13 -0.04 2.09 2.02 3g4fB1 GLU 213 HB3 0.03 -0.03 -0.12 -0.04 1.99 1.83 3g4fB1 GLU 213 HG2 0.05 0.01 -0.17 -0.04 2.34 2.19 3g4fB1 GLU 213 HG3 0.01 0.04 -0.19 -0.04 2.34 2.15 3g4fB1 ALA 214 H 0.05 0.27 -0.26 -0.55 8.40 7.91 3g4fB1 ALA 214 HA 0.11 0.37 0.49 -0.75 4.34 4.56 3g4fB1 ALA 214 HB3 0.09 0.10 -0.03 -0.04 1.41 1.52 3g4fB1 ARG 215 H 0.13 0.43 -0.27 -0.55 8.46 8.20 3g4fB1 ARG 215 HA -0.24 0.02 0.36 -0.75 4.34 3.72 3g4fB1 ARG 215 HB2 0.11 0.09 0.10 -0.04 1.90 2.16 3g4fB1 ARG 215 HB3 0.09 0.08 0.11 -0.04 1.80 2.04 3g4fB1 ARG 215 HG2 0.04 -0.00 -0.02 -0.04 1.67 1.64 3g4fB1 ARG 215 HG3 -0.05 -0.09 -0.22 -0.04 1.67 1.27 3g4fB1 ARG 215 HD2 -0.54 -0.09 0.06 -0.04 3.22 2.61 3g4fB1 ARG 215 HD3 -0.39 0.22 0.05 -0.04 3.22 3.06 3g4fB1 HIS 216 H 0.13 0.42 -0.16 -0.55 8.41 8.26 3g4fB1 HIS 216 HA -0.06 -0.03 0.42 -0.75 4.63 4.20 3g4fB1 HIS 216 HB2 -0.09 -0.00 0.09 -0.04 3.26 3.21 3g4fB1 HIS 216 HB3 -0.10 0.12 0.11 -0.04 3.20 3.29 3g4fB1 HIS 216 HD2 -0.23 -0.00 -0.02 -0.04 6.97 6.67 3g4fB1 HIS 216 HE1 -0.11 -0.05 -0.17 -0.04 7.75 7.37 3g4fB1 TYR 217 H 0.25 0.81 -0.17 -0.55 8.29 8.64 3g4fB1 TYR 217 HA 0.07 -0.10 0.47 -0.75 4.56 4.25 3g4fB1 TYR 217 HB2 0.09 0.00 0.04 -0.04 3.06 3.15 3g4fB1 TYR 217 HB3 0.02 0.27 0.01 -0.04 2.98 3.24 3g4fB1 TYR 217 HD2 0.01 0.05 -0.20 -0.04 7.15 6.96 3g4fB1 TYR 217 HE2 -0.16 -0.02 -0.05 -0.04 6.85 6.59 3g4fB1 LEU 218 H -0.01 0.56 -0.44 -0.55 8.37 7.93 3g4fB1 LEU 218 HA -0.07 0.04 0.75 -0.75 4.35 4.32 3g4fB1 LEU 218 HB2 -0.14 0.29 0.21 -0.04 1.64 1.97 3g4fB1 LEU 218 HB3 -0.11 -0.10 -0.01 -0.04 1.64 1.39 3g4fB1 LEU 218 HG 0.01 0.09 -0.03 -0.04 1.64 1.66 3g4fB1 LEU 218 HD13 -0.17 -0.00 -0.11 -0.04 0.93 0.61 3g4fB1 LEU 218 HD23 0.02 -0.06 -0.04 -0.04 0.89 0.77 3g4fB1 SER 219 H -0.14 0.39 0.04 -0.55 8.46 8.20 3g4fB1 SER 219 HA -0.11 0.02 0.50 -0.75 4.49 4.14 3g4fB1 SER 219 HB2 -0.28 0.23 0.22 -0.04 3.95 4.08 3g4fB1 SER 219 HB3 -0.14 -0.08 0.00 -0.04 3.93 3.68 3g4fB1 VAL 220 H -0.24 0.41 -0.13 -0.55 8.24 7.72 3g4fB1 VAL 220 HA -0.13 0.03 0.49 -0.75 4.13 3.77 3g4fB1 VAL 220 HB -0.15 -0.09 0.05 -0.04 2.12 1.89 3g4fB1 VAL 220 HG13 -0.21 0.01 0.01 -0.04 0.97 0.74 3g4fB1 VAL 220 HG23 -0.10 0.00 -0.22 -0.04 0.95 0.59 3g4fB1 TYR 221 H -0.26 0.33 -0.45 -0.55 8.29 7.37 3g4fB1 TYR 221 HA -0.37 -0.00 0.37 -0.75 4.56 3.81 3g4fB1 TYR 221 HB2 -0.95 0.24 0.14 -0.04 3.06 2.44 3g4fB1 TYR 221 HB3 -0.33 0.01 0.01 -0.04 2.98 2.64 3g4fB1 TYR 221 HD2 -0.15 0.01 -0.09 -0.04 7.15 6.87 3g4fB1 TYR 221 HE2 0.16 -0.04 -0.06 -0.04 6.85 6.86 3g4fB1 GLN 222 H -0.18 0.46 -0.17 -0.55 8.47 8.03 3g4fB1 GLN 222 HA -0.75 -0.02 0.58 -0.75 4.36 3.42 3g4fB1 GLN 222 HB2 -0.15 0.02 0.11 -0.04 2.15 2.09 3g4fB1 GLN 222 HB3 -0.13 0.07 0.07 -0.04 2.02 1.99 3g4fB1 GLN 222 HG2 -0.07 -0.04 -0.16 -0.04 2.40 2.10 3g4fB1 GLN 222 HG3 -0.14 -0.03 0.07 -0.04 2.39 2.25 3g4fB1 GLN 222 HE21 -0.01 -0.01 -0.00 -0.04 6.97 6.91 3g4fB1 GLN 222 HE22 -0.00 -0.04 -0.00 -0.04 7.69 7.61 3g4fB1 ASP 223 H -0.12 0.17 -0.34 -0.55 8.40 7.57 3g4fB1 ASP 223 HA 0.01 0.04 0.44 -0.75 4.63 4.36 3g4fB1 ASP 223 HB2 -0.04 0.14 0.14 -0.04 2.71 2.91 3g4fB1 ASP 223 HB3 0.05 -0.06 0.10 -0.04 2.70 2.76 3g4fB1 GLU 225 HA -0.08 -0.03 0.27 -0.75 4.29 3.69 3g4fB1 GLU 225 HB2 -0.01 0.01 0.04 -0.04 2.09 2.10 3g4fB1 GLU 225 HB3 -0.01 -0.04 0.14 -0.04 1.99 2.03 3g4fB1 GLU 225 HG2 -0.07 -0.09 0.02 -0.04 2.34 2.15 3g4fB1 GLU 225 HG3 -0.03 -0.00 0.01 -0.04 2.34 2.27 3g4fB1 SER 226 H -0.19 0.13 0.12 -0.55 8.46 7.98 3g4fB1 SER 226 HA -0.10 -0.06 0.33 -0.75 4.49 3.91 3g4fB1 SER 226 HB2 -0.04 -0.08 -0.03 -0.04 3.95 3.76 3g4fB1 SER 226 HB3 -0.02 0.38 0.53 -0.04 3.93 4.77 3g4fB1 HIS 227 H -0.17 0.26 -0.46 -0.55 8.41 7.49 3g4fB1 HIS 227 HA -0.18 -0.05 0.37 -0.75 4.63 4.02 3g4fB1 HIS 227 HB2 -1.45 -0.09 -0.00 -0.04 3.26 1.68 3g4fB1 HIS 227 HB3 -0.69 0.23 0.04 -0.04 3.20 2.74 3g4fB1 HIS 227 HD2 -0.08 0.06 -0.70 -0.04 6.97 6.20 3g4fB1 HIS 227 HE1 -0.08 -0.01 0.10 -0.04 7.75 7.72 3g4fB1 ASN 228 H 0.24 0.09 0.18 -0.55 8.53 8.50 3g4fB1 ASN 228 HA 0.04 0.04 0.44 -0.75 4.76 4.53 3g4fB1 ASN 228 HB2 0.16 0.10 0.15 -0.04 2.88 3.25 3g4fB1 ASN 228 HB3 0.38 0.03 0.16 -0.04 2.79 3.31 3g4fB1 ASN 228 HD21 0.07 -0.02 0.00 -0.04 7.03 7.04 3g4fB1 ASN 228 HD22 0.04 0.13 0.03 -0.04 7.74 7.89 3g4fB1 LYS 229 H 0.04 0.12 0.20 -0.55 8.42 8.23 3g4fB1 LYS 229 HA 0.23 0.23 0.41 -0.75 4.32 4.44 3g4fB1 LYS 229 HB2 0.03 -0.03 0.17 -0.04 1.87 2.00 3g4fB1 LYS 229 HB3 0.07 -0.01 -0.06 -0.04 1.79 1.75 3g4fB1 LYS 229 HG2 0.04 -0.01 0.03 -0.04 1.46 1.47 3g4fB1 LYS 229 HG3 0.13 0.03 0.05 -0.04 1.46 1.63 3g4fB1 LYS 229 HD2 -0.12 0.16 -0.05 -0.04 1.69 1.63 3g4fB1 LYS 229 HD3 -0.11 -0.05 0.05 -0.04 1.68 1.53 3g4fB1 LYS 229 HE2 -0.01 -0.06 0.02 -0.04 2.99 2.89 3g4fB1 LYS 229 HE3 0.04 0.08 0.01 -0.04 2.99 3.07 3g4fB1 ALA 230 H 0.10 0.09 -0.02 -0.55 8.40 8.03 3g4fB1 ALA 230 HA 0.11 0.10 0.46 -0.75 4.34 4.26 3g4fB1 ALA 230 HB3 0.07 0.01 0.08 -0.04 1.41 1.53 3g4fB1 LEU 231 H 0.19 0.10 -0.19 -0.55 8.37 7.93 3g4fB1 LEU 231 HA 0.18 0.00 0.28 -0.75 4.35 4.06 3g4fB1 LEU 231 HB2 0.31 -0.07 0.04 -0.04 1.64 1.87 3g4fB1 LEU 231 HB3 0.31 0.18 -0.10 -0.04 1.64 1.99 3g4fB1 LEU 231 HG 0.07 -0.04 -0.02 -0.04 1.64 1.61 3g4fB1 LEU 231 HD13 -0.10 0.02 -0.15 -0.04 0.93 0.66 3g4fB1 LEU 231 HD23 0.09 -0.01 -0.03 -0.04 0.89 0.91 3g4fB1 LEU 232 H 0.28 0.29 -0.49 -0.55 8.37 7.90 3g4fB1 LEU 232 HA 0.23 0.07 0.31 -0.75 4.35 4.19 3g4fB1 LEU 232 HB2 0.24 0.06 -0.01 -0.04 1.64 1.89 3g4fB1 LEU 232 HB3 0.20 0.06 0.08 -0.04 1.64 1.95 3g4fB1 LEU 232 HG 0.05 -0.04 -0.28 -0.04 1.64 1.34 3g4fB1 LEU 232 HD13 0.04 -0.01 0.05 -0.04 0.93 0.97 3g4fB1 LEU 232 HD23 -0.31 0.02 0.00 -0.04 0.89 0.56 3g4fB1 GLU 233 H 0.17 0.47 -0.12 -0.55 8.60 8.57 3g4fB1 GLU 233 HA 0.09 0.12 0.73 -0.75 4.29 4.47 3g4fB1 GLU 233 HB2 0.10 0.07 0.13 -0.04 2.09 2.35 3g4fB1 GLU 233 HB3 0.12 -0.02 0.11 -0.04 1.99 2.17 3g4fB1 GLU 233 HG2 0.07 -0.07 0.02 -0.04 2.34 2.32 3g4fB1 GLU 233 HG3 0.06 0.06 0.04 -0.04 2.34 2.46 3g4fB1 PHE 234 H 0.27 0.75 0.06 -0.55 8.34 8.87 3g4fB1 PHE 234 HA 0.05 -0.03 0.39 -0.75 4.62 4.27 3g4fB1 PHE 234 HB2 0.02 -0.06 -0.01 -0.04 3.15 3.06 3g4fB1 PHE 234 HB3 0.08 0.10 0.08 -0.04 3.06 3.28 3g4fB1 PHE 234 HD2 -0.05 0.02 -0.17 -0.04 7.28 7.05 3g4fB1 PHE 234 HE2 -0.21 0.01 -0.04 -0.04 7.38 7.10 3g4fB1 PHE 234 HZ -0.38 -0.01 -0.01 -0.04 7.32 6.88 3g4fB1 ALA 235 H 0.27 0.67 -0.23 -0.55 8.40 8.57 3g4fB1 ALA 235 HA 0.16 -0.03 0.31 -0.75 4.34 4.02 3g4fB1 ALA 235 HB3 0.17 0.04 0.00 -0.04 1.41 1.59 3g4fB1 LYS 236 H 0.10 0.38 -0.27 -0.55 8.42 8.07 3g4fB1 LYS 236 HA 0.06 0.06 0.35 -0.75 4.32 4.03 3g4fB1 LYS 236 HB2 0.06 0.10 0.23 -0.04 1.87 2.21 3g4fB1 LYS 236 HB3 0.05 -0.09 -0.09 -0.04 1.79 1.61 3g4fB1 LYS 236 HG2 -0.01 -0.05 0.02 -0.04 1.46 1.38 3g4fB1 LYS 236 HG3 0.02 0.11 0.08 -0.04 1.46 1.63 3g4fB1 LYS 236 HD2 0.03 -0.05 -0.00 -0.04 1.69 1.63 3g4fB1 LYS 236 HD3 0.00 0.01 -0.08 -0.04 1.68 1.57 3g4fB1 LYS 236 HE2 -0.00 0.05 -0.01 -0.04 2.99 2.99 3g4fB1 LYS 236 HE3 0.00 -0.04 -0.00 -0.04 2.99 2.92 3g4fB1 ILE 237 H 0.05 0.52 -0.33 -0.55 8.25 7.93 3g4fB1 ILE 237 HA 0.05 0.04 0.45 -0.75 4.18 3.97 3g4fB1 ILE 237 HB 0.07 0.14 0.17 -0.04 1.89 2.22 3g4fB1 ILE 237 HG12 0.05 -0.06 -0.02 -0.04 1.49 1.42 3g4fB1 ILE 237 HG13 0.06 0.13 0.00 -0.04 1.21 1.36 3g4fB1 ILE 237 HG23 0.03 -0.03 -0.16 -0.04 0.93 0.72 3g4fB1 ILE 237 HD13 0.09 -0.02 -0.10 -0.04 0.88 0.80 3g4fB1 ASP 238 H -0.05 0.61 0.06 -0.55 8.40 8.47 3g4fB1 ASP 238 HA -0.05 -0.07 0.31 -0.75 4.63 4.06 3g4fB1 ASP 238 HB2 -0.24 0.07 0.13 -0.04 2.71 2.62 3g4fB1 ASP 238 HB3 0.11 0.14 0.02 -0.04 2.70 2.93 3g4fB1 PHE 239 H 0.21 0.48 -0.50 -0.55 8.34 7.98 3g4fB1 PHE 239 HA 0.06 0.03 0.38 -0.75 4.62 4.33 3g4fB1 PHE 239 HB2 0.05 0.14 0.08 -0.04 3.15 3.38 3g4fB1 PHE 239 HB3 0.04 0.08 0.08 -0.04 3.06 3.22 3g4fB1 PHE 239 HD2 0.04 -0.03 -0.11 -0.04 7.28 7.13 3g4fB1 PHE 239 HE2 0.04 0.07 -0.01 -0.04 7.38 7.44 3g4fB1 PHE 239 HZ 0.07 0.15 0.11 -0.04 7.32 7.60 3g4fB1 ASN 240 H 0.17 0.41 -0.06 -0.55 8.53 8.51 3g4fB1 ASN 240 HA 0.10 0.07 0.61 -0.75 4.76 4.78 3g4fB1 ASN 240 HB2 0.05 0.07 0.22 -0.04 2.88 3.19 3g4fB1 ASN 240 HB3 0.04 -0.05 0.08 -0.04 2.79 2.82 3g4fB1 ASN 240 HD21 0.09 -0.03 0.03 -0.04 7.03 7.08 3g4fB1 ASN 240 HD22 0.08 0.02 0.12 -0.04 7.74 7.91 3g4fB1 MET 241 H -0.01 0.61 0.00 -0.55 8.47 8.53 3g4fB1 MET 241 HA 0.02 -0.01 0.42 -0.75 4.52 4.19 3g4fB1 MET 241 HB2 -0.09 0.10 0.12 -0.04 2.15 2.25 3g4fB1 MET 241 HB3 -0.07 -0.05 0.03 -0.04 2.03 1.90 3g4fB1 MET 241 HG2 -0.10 -0.01 0.04 -0.04 2.63 2.51 3g4fB1 MET 241 HG3 -0.15 0.07 -0.08 -0.04 2.56 2.35 3g4fB1 MET 241 HE3 -0.11 0.00 0.02 -0.04 2.10 1.97 3g4fB1 LEU 242 H -0.08 0.51 -0.44 -0.55 8.37 7.81 3g4fB1 LEU 242 HA -0.22 -0.03 0.50 -0.75 4.35 3.84 3g4fB1 LEU 242 HB2 -0.16 0.21 0.16 -0.04 1.64 1.81 3g4fB1 LEU 242 HB3 -0.27 -0.01 -0.04 -0.04 1.64 1.29 3g4fB1 LEU 242 HG 0.08 0.04 0.02 -0.04 1.64 1.74 3g4fB1 LEU 242 HD13 0.23 -0.01 -0.06 -0.04 0.93 1.05 3g4fB1 LEU 242 HD23 -0.08 -0.02 -0.03 -0.04 0.89 0.72 3g4fB1 GLN 243 H -0.20 0.56 0.09 -0.55 8.47 8.38 3g4fB1 GLN 243 HA -0.09 0.07 0.58 -0.75 4.36 4.16 3g4fB1 GLN 243 HB2 -0.25 0.09 0.14 -0.04 2.15 2.09 3g4fB1 GLN 243 HB3 -0.02 -0.08 0.22 -0.04 2.02 2.09 3g4fB1 GLN 243 HG2 0.09 -0.10 -0.33 -0.04 2.40 2.02 3g4fB1 GLN 243 HG3 0.07 0.15 0.09 -0.04 2.39 2.65 3g4fB1 GLN 243 HE21 0.34 0.09 -0.36 -0.04 6.97 7.00 3g4fB1 GLN 243 HE22 0.21 0.09 -0.19 -0.04 7.69 7.76 3g4fB1 PHE 244 H 0.10 0.67 -0.12 -0.55 8.34 8.44 3g4fB1 PHE 244 HA -0.02 0.04 0.56 -0.75 4.62 4.43 3g4fB1 PHE 244 HB2 -0.03 0.02 0.11 -0.04 3.15 3.21 3g4fB1 PHE 244 HB3 -0.07 0.12 0.16 -0.04 3.06 3.23 3g4fB1 PHE 244 HD2 -0.03 0.02 0.04 -0.04 7.28 7.28 3g4fB1 PHE 244 HE2 -0.01 -0.01 -0.05 -0.04 7.38 7.27 3g4fB1 PHE 244 HZ -0.01 -0.01 -0.03 -0.04 7.32 7.24 3g4fB1 LEU 245 H -0.09 0.44 -0.06 -0.55 8.37 8.11 3g4fB1 LEU 245 HA -0.33 -0.07 0.43 -0.75 4.35 3.62 3g4fB1 LEU 245 HB2 -0.16 0.03 0.22 -0.04 1.64 1.70 3g4fB1 LEU 245 HB3 -0.36 0.23 0.24 -0.04 1.64 1.71 3g4fB1 LEU 245 HG -0.07 0.06 -0.11 -0.04 1.64 1.49 3g4fB1 LEU 245 HD13 -0.13 -0.04 0.11 -0.04 0.93 0.84 3g4fB1 LEU 245 HD23 -0.09 -0.01 0.08 -0.04 0.89 0.83 3g4fB1 HIS 246 H -0.33 0.67 -0.13 -0.55 8.41 8.08 3g4fB1 HIS 246 HA 0.03 -0.06 0.40 -0.75 4.63 4.24 3g4fB1 HIS 246 HB2 0.02 0.15 0.11 -0.04 3.26 3.50 3g4fB1 HIS 246 HB3 0.22 -0.09 0.03 -0.04 3.20 3.31 3g4fB1 HIS 246 HD2 0.04 -0.11 -0.04 -0.04 6.97 6.82 3g4fB1 HIS 246 HE1 0.04 -0.11 -0.08 -0.04 7.75 7.56 3g4fB1 ARG 247 H -0.03 0.57 -0.22 -0.55 8.46 8.24 3g4fB1 ARG 247 HA -0.06 -0.03 0.50 -0.75 4.34 3.99 3g4fB1 ARG 247 HB2 0.05 0.11 0.31 -0.04 1.90 2.32 3g4fB1 ARG 247 HB3 0.05 -0.07 0.07 -0.04 1.80 1.82 3g4fB1 ARG 247 HG2 0.09 0.13 0.11 -0.04 1.67 1.96 3g4fB1 ARG 247 HG3 0.13 -0.02 0.06 -0.04 1.67 1.81 3g4fB1 ARG 247 HD2 0.13 -0.09 0.04 -0.04 3.22 3.25 3g4fB1 ARG 247 HD3 0.28 -0.03 -0.10 -0.04 3.22 3.32 3g4fB1 LYS 248 H -0.26 0.53 0.01 -0.55 8.42 8.15 3g4fB1 LYS 248 HA -0.12 -0.01 0.53 -0.75 4.32 3.96 3g4fB1 LYS 248 HB2 -0.27 0.20 0.25 -0.04 1.87 2.01 3g4fB1 LYS 248 HB3 -0.16 -0.07 0.05 -0.04 1.79 1.57 3g4fB1 LYS 248 HG2 -0.23 -0.04 0.11 -0.04 1.46 1.25 3g4fB1 LYS 248 HG3 -0.75 0.10 0.07 -0.04 1.46 0.83 3g4fB1 LYS 248 HD2 -0.18 -0.03 0.04 -0.04 1.69 1.47 3g4fB1 LYS 248 HD3 -0.23 -0.03 0.02 -0.04 1.68 1.41 3g4fB1 LYS 248 HE2 -1.00 0.02 -0.06 -0.04 2.99 1.91 3g4fB1 LYS 248 HE3 -0.33 0.03 0.06 -0.04 2.99 2.70 3g4fB1 GLU 249 H -0.11 0.49 0.03 -0.55 8.60 8.45 3g4fB1 GLU 249 HA -0.07 -0.06 0.35 -0.75 4.29 3.76 3g4fB1 GLU 249 HB2 -0.03 0.15 0.10 -0.04 2.09 2.28 3g4fB1 GLU 249 HB3 0.02 -0.06 -0.02 -0.04 1.99 1.90 3g4fB1 GLU 249 HG2 -0.02 -0.07 0.05 -0.04 2.34 2.27 3g4fB1 GLU 249 HG3 -0.04 0.10 0.13 -0.04 2.34 2.49 3g4fB1 LEU 250 H -0.31 0.59 -0.33 -0.55 8.37 7.77 3g4fB1 LEU 250 HA -0.40 -0.06 0.43 -0.75 4.35 3.57 3g4fB1 LEU 250 HB2 -1.17 0.00 0.06 -0.04 1.64 0.49 3g4fB1 LEU 250 HB3 -0.39 0.22 0.13 -0.04 1.64 1.57 3g4fB1 LEU 250 HG -0.27 0.01 -0.20 -0.04 1.64 1.14 3g4fB1 LEU 250 HD13 -0.35 -0.07 -0.00 -0.04 0.93 0.47 3g4fB1 LEU 250 HD23 -0.88 -0.01 -0.07 -0.04 0.89 -0.11 3g4fB1 SER 251 H -0.10 0.73 -0.01 -0.55 8.46 8.54 3g4fB1 SER 251 HA 0.03 0.12 0.53 -0.75 4.49 4.41 3g4fB1 SER 251 HB2 0.01 0.16 -0.13 -0.04 3.95 3.95 3g4fB1 SER 251 HB3 -0.03 0.08 0.30 -0.04 3.93 4.24 3g4fB1 GLU 252 H -0.03 0.70 0.04 -0.55 8.60 8.76 3g4fB1 GLU 252 HA 0.05 -0.04 0.35 -0.75 4.29 3.89 3g4fB1 GLU 252 HB2 -0.02 0.13 0.05 -0.04 2.09 2.21 3g4fB1 GLU 252 HB3 0.01 -0.07 0.09 -0.04 1.99 1.98 3g4fB1 GLU 252 HG2 -0.01 -0.06 0.03 -0.04 2.34 2.25 3g4fB1 GLU 252 HG3 -0.04 0.23 -0.00 -0.04 2.34 2.49 3g4fB1 ILE 253 H 0.01 0.24 -0.94 -0.55 8.25 7.01 3g4fB1 ILE 253 HA 0.20 0.06 0.67 -0.75 4.18 4.36 3g4fB1 ILE 253 HB -0.04 0.09 0.17 -0.04 1.89 2.07 3g4fB1 ILE 253 HG12 -0.07 -0.05 0.02 -0.04 1.49 1.35 3g4fB1 ILE 253 HG13 -0.03 0.11 -0.04 -0.04 1.21 1.20 3g4fB1 ILE 253 HG23 0.19 -0.04 -0.17 -0.04 0.93 0.87 3g4fB1 ILE 253 HD13 0.02 -0.04 -0.13 -0.04 0.88 0.69 3g4fB1 CYS 254 H 0.07 0.95 0.19 -0.55 8.50 9.16 3g4fB1 CYS 254 HA 0.18 -0.07 0.49 -0.75 4.58 4.43 3g4fB1 CYS 254 HB2 0.08 0.26 0.12 -0.04 2.97 3.39 3g4fB1 CYS 254 HB3 0.12 -0.10 -0.01 -0.04 2.97 2.94 3g4fB1 ARG 255 H 0.14 0.71 -0.16 -0.55 8.46 8.59 3g4fB1 ARG 255 HA 0.10 -0.01 0.48 -0.75 4.34 4.16 3g4fB1 ARG 255 HB2 0.08 0.07 0.08 -0.04 1.90 2.08 3g4fB1 ARG 255 HB3 0.11 0.12 0.06 -0.04 1.80 2.04 3g4fB1 ARG 255 HG2 0.06 -0.01 -0.03 -0.04 1.67 1.66 3g4fB1 ARG 255 HG3 0.10 0.01 -0.28 -0.04 1.67 1.46 3g4fB1 ARG 255 HD2 0.04 -0.02 -0.02 -0.04 3.22 3.17 3g4fB1 ARG 255 HD3 0.05 -0.09 0.09 -0.04 3.22 3.22 3g4fB1 TRP 256 H 0.35 0.39 -0.20 -0.55 7.97 7.96 3g4fB1 TRP 256 HA 0.03 0.00 0.47 -0.75 4.62 4.37 3g4fB1 TRP 256 HB2 0.04 0.02 0.17 -0.04 3.23 3.43 3g4fB1 TRP 256 HB3 0.09 0.14 0.26 -0.04 3.23 3.67 3g4fB1 TRP 256 HD1 0.02 -0.02 0.04 -0.04 7.22 7.22 3g4fB1 TRP 256 HE1 0.02 -0.02 -0.02 -0.04 10.20 10.15 3g4fB1 TRP 256 HE3 0.24 0.23 0.02 -0.04 7.59 8.04 3g4fB1 TRP 256 HZ2 0.12 0.01 0.00 -0.04 7.44 7.53 3g4fB1 TRP 256 HZ3 0.45 -0.05 -0.03 -0.04 7.13 7.46 3g4fB1 TRP 256 HH2 0.34 -0.00 0.05 -0.04 7.19 7.53 3g4fB1 TRP 257 H 0.41 0.49 -0.29 -0.55 7.97 8.02 3g4fB1 TRP 257 HA -0.97 0.05 0.50 -0.75 4.62 3.45 3g4fB1 TRP 257 HB2 0.06 0.01 0.08 -0.04 3.23 3.33 3g4fB1 TRP 257 HB3 0.06 0.12 0.12 -0.04 3.23 3.49 3g4fB1 TRP 257 HD1 -0.01 0.09 -0.31 -0.04 7.22 6.95 3g4fB1 TRP 257 HE1 0.05 -0.02 0.00 -0.04 10.20 10.20 3g4fB1 TRP 257 HE3 0.13 0.07 0.01 -0.04 7.59 7.76 3g4fB1 TRP 257 HZ2 0.11 0.13 0.05 -0.04 7.44 7.69 3g4fB1 TRP 257 HZ3 0.23 0.03 -0.07 -0.04 7.13 7.27 3g4fB1 TRP 257 HH2 0.06 0.07 -0.01 -0.04 7.19 7.27 3g4fB1 LYS 258 H 0.10 0.42 -0.26 -0.55 8.42 8.12 3g4fB1 LYS 258 HA 0.05 -0.04 0.55 -0.75 4.32 4.12 3g4fB1 LYS 258 HB2 0.09 0.19 0.24 -0.04 1.87 2.35 3g4fB1 LYS 258 HB3 0.00 0.05 0.12 -0.04 1.79 1.93 3g4fB1 LYS 258 HG2 0.07 -0.07 0.07 -0.04 1.46 1.50 3g4fB1 LYS 258 HG3 0.06 -0.01 0.02 -0.04 1.46 1.49 3g4fB1 LYS 258 HD2 -0.04 0.01 -0.17 -0.04 1.69 1.45 3g4fB1 LYS 258 HD3 0.00 -0.05 -0.01 -0.04 1.68 1.58 3g4fB1 LYS 258 HE2 -0.01 0.06 -0.05 -0.04 2.99 2.95 3g4fB1 LYS 258 HE3 -0.02 -0.02 -0.06 -0.04 2.99 2.85 3g4fB1 ASP 259 H -0.16 0.40 -0.10 -0.55 8.40 7.99 3g4fB1 ASP 259 HA -0.16 0.02 0.27 -0.75 4.63 4.00 3g4fB1 ASP 259 HB2 -0.23 0.11 0.06 -0.04 2.71 2.61 3g4fB1 ASP 259 HB3 -0.15 -0.03 0.02 -0.04 2.70 2.49 3g4fB1 LEU 260 H -0.61 0.20 -0.41 -0.55 8.37 7.00 3g4fB1 LEU 260 HA -0.64 0.02 0.37 -0.75 4.35 3.35 3g4fB1 LEU 260 HB2 -1.16 0.16 0.12 -0.04 1.64 0.72 3g4fB1 LEU 260 HB3 -1.63 -0.10 -0.11 -0.04 1.64 -0.24 3g4fB1 LEU 260 HG -0.96 -0.04 0.03 -0.04 1.64 0.62 3g4fB1 LEU 260 HD13 -0.67 -0.00 0.04 -0.04 0.93 0.26 3g4fB1 LEU 260 HD23 -1.12 -0.01 0.04 -0.04 0.89 -0.24 3g4fB1 ASP 261 H -0.56 0.32 -0.21 -0.55 8.40 7.41 3g4fB1 ASP 261 HA -0.26 -0.01 0.37 -0.75 4.63 3.98 3g4fB1 ASP 261 HB2 -0.24 0.18 -0.27 -0.04 2.71 2.34 3g4fB1 ASP 261 HB3 -0.29 0.23 0.22 -0.04 2.70 2.82 3g4fB1 PHE 262 H -0.52 0.20 -0.00 -0.55 8.34 7.46 3g4fB1 PHE 262 HA -0.27 0.12 0.59 -0.75 4.62 4.31 3g4fB1 PHE 262 HB2 -0.61 -0.00 0.08 -0.04 3.15 2.58 3g4fB1 PHE 262 HB3 -0.20 0.07 0.16 -0.04 3.06 3.05 3g4fB1 PHE 262 HD2 -0.89 -0.04 -0.02 -0.04 7.28 6.30 3g4fB1 PHE 262 HE2 -0.28 -0.02 -0.14 -0.04 7.38 6.90 3g4fB1 PHE 262 HZ -0.14 0.05 0.01 -0.04 7.32 7.20 3g4fB1 GLN 263 H -0.12 0.00 -0.50 -0.55 8.47 7.30 3g4fB1 GLN 263 HA -0.07 0.19 0.49 -0.75 4.36 4.21 3g4fB1 GLN 263 HB2 -0.01 -0.06 0.05 -0.04 2.15 2.09 3g4fB1 GLN 263 HB3 -0.16 0.01 -0.00 -0.04 2.02 1.83 3g4fB1 GLN 263 HG2 -0.07 0.08 -0.13 -0.04 2.40 2.23 3g4fB1 GLN 263 HG3 0.15 0.00 -0.08 -0.04 2.39 2.43 3g4fB1 GLN 263 HE21 0.11 -0.02 -0.01 -0.04 6.97 7.01 3g4fB1 GLN 263 HE22 0.18 0.01 -0.03 -0.04 7.69 7.80 3g4fB1 ARG 264 H -0.24 0.12 -0.10 -0.55 8.46 7.70 3g4fB1 ARG 264 HA -0.56 0.24 0.69 -0.75 4.34 3.95 3g4fB1 ARG 264 HB2 -0.15 0.01 0.11 -0.04 1.90 1.83 3g4fB1 ARG 264 HB3 -0.23 -0.02 -0.01 -0.04 1.80 1.51 3g4fB1 ARG 264 HG2 -0.15 -0.06 0.02 -0.04 1.67 1.44 3g4fB1 ARG 264 HG3 -0.17 0.13 -0.00 -0.04 1.67 1.59 3g4fB1 ARG 264 HD2 -0.09 -0.03 -0.01 -0.04 3.22 3.06 3g4fB1 ARG 264 HD3 -0.10 0.00 -0.01 -0.04 3.22 3.07 3g4fB1 LYS 265 H -0.14 -0.00 -0.33 -0.55 8.42 7.39 3g4fB1 LYS 265 HA -0.04 0.18 0.92 -0.75 4.32 4.62 3g4fB1 LYS 265 HB2 -0.04 0.02 0.09 -0.04 1.87 1.90 3g4fB1 LYS 265 HB3 -0.00 -0.06 0.03 -0.04 1.79 1.72 3g4fB1 LYS 265 HG2 -0.09 -0.05 -0.04 -0.04 1.46 1.24 3g4fB1 LYS 265 HG3 -0.16 0.07 0.04 -0.04 1.46 1.37 3g4fB1 LYS 265 HD2 -0.17 -0.05 0.05 -0.04 1.69 1.48 3g4fB1 LYS 265 HD3 -0.30 0.24 0.05 -0.04 1.68 1.63 3g4fB1 LYS 265 HE2 -0.05 -0.05 0.00 -0.04 2.99 2.85 3g4fB1 LYS 265 HE3 -0.06 -0.05 0.02 -0.04 2.99 2.86 3g4fB1 LEU 266 H 0.00 0.15 -0.17 -0.55 8.37 7.80 3g4fB1 LEU 266 HA -0.04 0.24 1.00 -0.75 4.35 4.80 3g4fB1 LEU 266 HB2 -0.12 0.04 0.25 -0.04 1.64 1.77 3g4fB1 LEU 266 HB3 -0.55 -0.15 0.16 -0.04 1.64 1.06 3g4fB1 LEU 266 HG 0.16 -0.03 -0.18 -0.04 1.64 1.55 3g4fB1 LEU 266 HD13 -0.83 -0.02 0.01 -0.04 0.93 0.05 3g4fB1 LEU 266 HD23 -0.01 0.05 0.09 -0.04 0.89 0.97 3g4fB1 PRO 267 HA 0.53 0.10 0.45 -0.51 4.44 5.01 3g4fB1 PRO 267 HB2 0.22 0.18 -0.03 -0.04 2.28 2.61 3g4fB1 PRO 267 HB3 0.34 0.02 0.05 -0.04 2.02 2.40 3g4fB1 PRO 267 HG2 0.24 -0.03 0.07 -0.04 2.03 2.27 3g4fB1 PRO 267 HG3 0.14 0.03 0.01 -0.04 2.03 2.17 3g4fB1 PRO 267 HD2 0.11 0.24 0.12 -0.04 3.68 4.11 3g4fB1 PRO 267 HD3 0.08 0.15 -0.37 -0.04 3.65 3.47 3g4fB1 TYR 268 H -0.14 0.01 -0.23 -0.55 8.29 7.37 3g4fB1 TYR 268 HA 0.06 0.18 0.55 -0.75 4.56 4.60 3g4fB1 TYR 268 HB2 0.02 0.02 -0.00 -0.04 3.06 3.06 3g4fB1 TYR 268 HB3 0.04 -0.02 0.02 -0.04 2.98 2.97 3g4fB1 TYR 268 HD2 0.04 0.00 -0.16 -0.04 7.15 6.99 3g4fB1 TYR 268 HE2 0.15 0.04 0.03 -0.04 6.85 7.03 3g4fB1 ALA 269 H -0.38 0.08 -0.18 -0.55 8.40 7.37 3g4fB1 ALA 269 HA -0.02 -0.03 0.33 -0.75 4.34 3.87 3g4fB1 ALA 269 HB3 -0.18 0.03 0.14 -0.04 1.41 1.36 3g4fB1 ARG 270 H 0.09 0.01 0.11 -0.55 8.46 8.12 3g4fB1 ARG 270 HA 0.08 0.31 0.76 -0.75 4.34 4.74 3g4fB1 ARG 270 HB2 0.07 -0.11 -0.03 -0.04 1.90 1.79 3g4fB1 ARG 270 HB3 0.02 -0.01 0.11 -0.04 1.80 1.87 3g4fB1 ARG 270 HG2 0.05 0.14 -0.02 -0.04 1.67 1.79 3g4fB1 ARG 270 HG3 0.09 -0.03 0.00 -0.04 1.67 1.68 3g4fB1 ARG 270 HD2 -0.01 0.02 -0.02 -0.04 3.22 3.17 3g4fB1 ARG 270 HD3 0.08 0.06 -0.03 -0.04 3.22 3.30 3g4fB1 ASP 271 H 0.04 0.34 0.01 -0.55 8.40 8.24 3g4fB1 ASP 271 HA 0.02 0.10 0.47 -0.75 4.63 4.46 3g4fB1 ASP 271 HB2 0.16 0.09 -0.11 -0.04 2.71 2.81 3g4fB1 ASP 271 HB3 0.04 0.07 -0.18 -0.04 2.70 2.59 3g4fB1 ARG 272 H -0.17 0.21 0.00 -0.55 8.46 7.95 3g4fB1 ARG 272 HA -0.09 0.19 0.84 -0.75 4.34 4.53 3g4fB1 ARG 272 HB2 0.10 0.07 0.00 -0.04 1.90 2.03 3g4fB1 ARG 272 HB3 -0.04 -0.04 0.17 -0.04 1.80 1.85 3g4fB1 ARG 272 HG2 -0.02 -0.06 -0.51 -0.04 1.67 1.04 3g4fB1 ARG 272 HG3 0.10 0.09 -0.08 -0.04 1.67 1.73 3g4fB1 ARG 272 HD2 -0.08 -0.04 0.05 -0.04 3.22 3.10 3g4fB1 ARG 272 HD3 -0.10 -0.00 0.12 -0.04 3.22 3.19 3g4fB1 VAL 273 H -0.46 0.16 0.02 -0.55 8.24 7.41 3g4fB1 VAL 273 HA -0.18 0.13 0.32 -0.75 4.13 3.65 3g4fB1 VAL 273 HB -0.45 -0.00 0.02 -0.04 2.12 1.64 3g4fB1 VAL 273 HG13 0.00 0.04 -0.10 -0.04 0.97 0.87 3g4fB1 VAL 273 HG23 -1.72 0.01 0.06 -0.04 0.95 -0.75 3g4fB1 VAL 274 H -0.18 0.04 -0.28 -0.55 8.24 7.27 3g4fB1 VAL 274 HA -0.24 0.17 0.41 -0.75 4.13 3.71 3g4fB1 VAL 274 HB -0.22 -0.06 0.01 -0.04 2.12 1.81 3g4fB1 VAL 274 HG13 -0.90 0.04 -0.22 -0.04 0.97 -0.15 3g4fB1 VAL 274 HG23 -0.23 0.01 -0.07 -0.04 0.95 0.62 3g4fB1 GLU 275 H -0.22 0.03 -0.17 -0.55 8.60 7.68 3g4fB1 GLU 275 HA -0.48 0.07 0.48 -0.75 4.29 3.60 3g4fB1 GLU 275 HB2 -0.52 0.03 0.14 -0.04 2.09 1.69 3g4fB1 GLU 275 HB3 -1.52 0.06 -0.01 -0.04 1.99 0.47 3g4fB1 GLU 275 HG2 -0.26 0.10 0.05 -0.04 2.34 2.19 3g4fB1 GLU 275 HG3 -0.29 -0.00 0.02 -0.04 2.34 2.03 3g4fB1 GLY 276 H -0.21 0.78 -0.18 -0.55 8.43 8.27 3g4fB1 GLY 276 HA2 0.48 0.00 0.32 -0.51 4.01 4.31 3g4fB1 GLY 276 HA3 0.14 0.04 0.25 -0.51 4.01 3.93 3g4fB1 TYR 277 H 0.04 0.62 -0.07 -0.55 8.29 8.34 3g4fB1 TYR 277 HA -0.04 -0.02 0.38 -0.75 4.56 4.13 3g4fB1 TYR 277 HB2 -0.12 -0.02 0.09 -0.04 3.06 2.98 3g4fB1 TYR 277 HB3 -0.20 0.09 0.10 -0.04 2.98 2.92 3g4fB1 TYR 277 HD2 -0.13 0.00 -0.15 -0.04 7.15 6.83 3g4fB1 TYR 277 HE2 -0.11 -0.00 -0.12 -0.04 6.85 6.57 3g4fB1 PHE 278 H -0.02 0.44 -0.32 -0.55 8.34 7.88 3g4fB1 PHE 278 HA -0.25 0.02 0.31 -0.75 4.62 3.95 3g4fB1 PHE 278 HB2 -0.24 -0.03 0.04 -0.04 3.15 2.88 3g4fB1 PHE 278 HB3 -0.38 0.07 0.15 -0.04 3.06 2.86 3g4fB1 PHE 278 HD2 -0.17 0.03 -0.18 -0.04 7.28 6.92 3g4fB1 PHE 278 HE2 0.03 0.03 -0.15 -0.04 7.38 7.26 3g4fB1 PHE 278 HZ 0.03 -0.01 -0.05 -0.04 7.32 7.25 3g4fB1 TRP 279 H 0.04 0.61 -0.08 -0.55 7.97 7.98 3g4fB1 TRP 279 HA -0.07 0.01 0.41 -0.75 4.62 4.23 3g4fB1 TRP 279 HB2 0.04 0.14 0.17 -0.04 3.23 3.54 3g4fB1 TRP 279 HB3 0.03 -0.03 -0.01 -0.04 3.23 3.17 3g4fB1 TRP 279 HD1 0.26 -0.00 -0.04 -0.04 7.22 7.40 3g4fB1 TRP 279 HE1 0.27 -0.00 -0.06 -0.04 10.20 10.37 3g4fB1 TRP 279 HE3 0.10 -0.01 -0.09 -0.04 7.59 7.56 3g4fB1 TRP 279 HZ2 0.23 0.02 -0.05 -0.04 7.44 7.60 3g4fB1 TRP 279 HZ3 0.11 -0.04 -0.08 -0.04 7.13 7.09 3g4fB1 TRP 279 HH2 0.16 0.00 -0.04 -0.04 7.19 7.27 3g4fB1 ILE 280 H 0.09 0.52 -0.02 -0.55 8.25 8.29 3g4fB1 ILE 280 HA -0.10 -0.03 0.41 -0.75 4.18 3.71 3g4fB1 ILE 280 HB -0.16 0.14 0.10 -0.04 1.89 1.93 3g4fB1 ILE 280 HG12 0.07 0.09 -0.09 -0.04 1.49 1.52 3g4fB1 ILE 280 HG13 0.00 -0.10 -0.43 -0.04 1.21 0.63 3g4fB1 ILE 280 HG23 -0.05 0.01 -0.13 -0.04 0.93 0.71 3g4fB1 ILE 280 HD13 0.00 -0.04 -0.07 -0.04 0.88 0.74 3g4fB1 SER 281 H -0.45 0.61 -0.25 -0.55 8.46 7.81 3g4fB1 SER 281 HA -0.31 0.12 0.37 -0.75 4.49 3.91 3g4fB1 SER 281 HB2 -0.61 -0.05 0.05 -0.04 3.95 3.29 3g4fB1 SER 281 HB3 -0.90 0.14 0.06 -0.04 3.93 3.19 3g4fB1 GLY 282 H -0.27 0.36 -0.67 -0.55 8.43 7.30 3g4fB1 GLY 282 HA2 -0.16 -0.08 0.47 -0.51 4.01 3.73 3g4fB1 GLY 282 HA3 -0.20 0.07 0.23 -0.51 4.01 3.60 3g4fB1 VAL 283 H -0.18 0.25 -0.09 -0.55 8.24 7.68 3g4fB1 VAL 283 HA -0.25 -0.02 0.42 -0.75 4.13 3.52 3g4fB1 VAL 283 HB -0.34 0.32 0.19 -0.04 2.12 2.26 3g4fB1 VAL 283 HG13 -0.89 -0.03 -0.14 -0.04 0.97 -0.13 3g4fB1 VAL 283 HG23 -0.27 -0.00 -0.03 -0.04 0.95 0.61 3g4fB1 TYR 284 H 0.03 0.47 -0.14 -0.55 8.29 8.10 3g4fB1 TYR 284 HA -0.11 0.09 0.13 -0.75 4.56 3.91 3g4fB1 TYR 284 HB2 -0.23 -0.12 -0.16 -0.04 3.06 2.51 3g4fB1 TYR 284 HB3 -0.45 0.05 0.09 -0.04 2.98 2.63 3g4fB1 TYR 284 HD2 -0.79 0.05 -0.01 -0.04 7.15 6.36 3g4fB1 TYR 284 HE2 -0.23 0.04 -0.14 -0.04 6.85 6.47 3g4fB1 PHE 285 H -0.08 -0.06 0.09 -0.55 8.34 7.73 3g4fB1 PHE 285 HA -0.16 0.26 0.80 -0.75 4.62 4.77 3g4fB1 PHE 285 HB2 -0.04 0.02 0.02 -0.04 3.15 3.11 3g4fB1 PHE 285 HB3 -0.10 0.13 0.02 -0.04 3.06 3.07 3g4fB1 PHE 285 HD2 -0.04 0.07 -0.13 -0.04 7.28 7.14 3g4fB1 PHE 285 HE2 -0.11 0.03 -0.02 -0.04 7.38 7.24 3g4fB1 PHE 285 HZ 0.05 -0.13 -0.10 -0.04 7.32 7.10 3g4fB1 GLU 286 H -1.36 -0.06 0.08 -0.55 8.60 6.71 3g4fB1 GLU 286 HA -0.88 0.09 0.32 -0.75 4.29 3.07 3g4fB1 GLU 286 HB2 -0.27 -0.02 -0.05 -0.04 2.09 1.71 3g4fB1 GLU 286 HB3 -0.62 -0.06 0.06 -0.04 1.99 1.33 3g4fB1 GLU 286 HG2 -0.65 -0.03 0.03 -0.04 2.34 1.66 3g4fB1 GLU 286 HG3 -1.75 0.05 0.08 -0.04 2.34 0.68 3g4fB1 PRO 287 HA -0.10 0.22 0.43 -0.51 4.44 4.48 3g4fB1 PRO 287 HB2 -0.07 -0.00 0.04 -0.04 2.28 2.20 3g4fB1 PRO 287 HB3 -0.06 0.09 0.11 -0.04 2.02 2.12 3g4fB1 PRO 287 HG2 0.09 0.03 0.09 -0.04 2.03 2.20 3g4fB1 PRO 287 HG3 -0.04 0.13 0.08 -0.04 2.03 2.16 3g4fB1 PRO 287 HD2 -0.29 -0.00 0.20 -0.04 3.68 3.54 3g4fB1 PRO 287 HD3 -0.73 0.12 0.23 -0.04 3.65 3.22 3g4fB1 GLN 288 H -0.31 0.12 -0.05 -0.55 8.47 7.68 3g4fB1 GLN 288 HA -0.22 0.10 0.39 -0.75 4.36 3.88 3g4fB1 GLN 288 HB2 -0.27 0.03 0.13 -0.04 2.15 2.00 3g4fB1 GLN 288 HB3 -0.33 -0.03 0.11 -0.04 2.02 1.73 3g4fB1 GLN 288 HG2 -1.48 0.07 -0.43 -0.04 2.40 0.52 3g4fB1 GLN 288 HG3 -0.59 -0.00 -0.06 -0.04 2.39 1.70 3g4fB1 GLN 288 HE21 -0.17 -0.00 -0.01 -0.04 6.97 6.74 3g4fB1 GLN 288 HE22 -0.29 -0.04 -0.01 -0.04 7.69 7.32 3g4fB1 TYR 289 H -0.33 0.33 -0.84 -0.55 8.29 6.89 3g4fB1 TYR 289 HA -0.34 0.20 0.77 -0.75 4.56 4.44 3g4fB1 TYR 289 HB2 -0.64 0.21 -0.20 -0.04 3.06 2.39 3g4fB1 TYR 289 HB3 -1.44 -0.04 0.03 -0.04 2.98 1.49 3g4fB1 TYR 289 HD2 -0.30 0.04 -0.17 -0.04 7.15 6.68 3g4fB1 TYR 289 HE2 -0.08 -0.07 -0.05 -0.04 6.85 6.61 3g4fB1 SER 290 H -0.15 0.52 -0.33 -0.55 8.46 7.95 3g4fB1 SER 290 HA -0.04 0.08 0.42 -0.75 4.49 4.20 3g4fB1 SER 290 HB2 -0.08 0.35 0.24 -0.04 3.95 4.42 3g4fB1 SER 290 HB3 -0.07 -0.08 0.09 -0.04 3.93 3.82 3g4fB1 LEU 291 H -0.08 0.19 -0.18 -0.55 8.37 7.76 3g4fB1 LEU 291 HA -0.05 0.04 0.32 -0.75 4.35 3.91 3g4fB1 LEU 291 HB2 -0.04 -0.02 0.12 -0.04 1.64 1.65 3g4fB1 LEU 291 HB3 -0.03 0.13 0.03 -0.04 1.64 1.73 3g4fB1 LEU 291 HG -0.02 -0.03 0.06 -0.04 1.64 1.60 3g4fB1 LEU 291 HD13 0.00 0.05 0.03 -0.04 0.93 0.97 3g4fB1 LEU 291 HD23 -0.03 -0.01 0.03 -0.04 0.89 0.84 3g4fB1 GLY 292 H -0.11 0.11 -0.55 -0.55 8.43 7.33 3g4fB1 GLY 292 HA2 0.01 -0.03 0.34 -0.51 4.01 3.82 3g4fB1 GLY 292 HA3 -0.18 0.08 0.24 -0.51 4.01 3.65 3g4fB1 ARG 293 H -0.13 0.63 0.03 -0.55 8.46 8.44 3g4fB1 ARG 293 HA 0.07 0.01 0.38 -0.75 4.34 4.05 3g4fB1 ARG 293 HB2 0.04 0.06 0.03 -0.04 1.90 1.98 3g4fB1 ARG 293 HB3 -0.04 -0.05 -0.04 -0.04 1.80 1.63 3g4fB1 ARG 293 HG2 0.03 0.05 -0.03 -0.04 1.67 1.67 3g4fB1 ARG 293 HG3 -0.15 0.08 0.00 -0.04 1.67 1.56 3g4fB1 ARG 293 HD2 -0.23 -0.10 -0.01 -0.04 3.22 2.84 3g4fB1 ARG 293 HD3 -0.16 0.26 0.14 -0.04 3.22 3.41 3g4fB1 LYS 294 H -0.02 0.42 -0.38 -0.55 8.42 7.88 3g4fB1 LYS 294 HA -0.02 0.02 0.34 -0.75 4.32 3.91 3g4fB1 LYS 294 HB2 -0.03 0.11 0.10 -0.04 1.87 2.01 3g4fB1 LYS 294 HB3 -0.06 0.18 0.12 -0.04 1.79 2.00 3g4fB1 LYS 294 HG2 -0.08 -0.02 -0.03 -0.04 1.46 1.29 3g4fB1 LYS 294 HG3 -0.12 -0.04 -0.03 -0.04 1.46 1.22 3g4fB1 LYS 294 HD2 -0.04 0.01 0.02 -0.04 1.69 1.64 3g4fB1 LYS 294 HD3 -0.04 -0.03 -0.01 -0.04 1.68 1.55 3g4fB1 LYS 294 HE2 -0.06 0.03 -0.11 -0.04 2.99 2.80 3g4fB1 LYS 294 HE3 -0.03 -0.05 -0.03 -0.04 2.99 2.84 3g4fB1 MET 295 H -0.05 0.45 -0.14 -0.55 8.47 8.17 3g4fB1 MET 295 HA -0.17 0.06 0.53 -0.75 4.52 4.18 3g4fB1 MET 295 HB2 -0.05 0.10 0.10 -0.04 2.15 2.26 3g4fB1 MET 295 HB3 -0.11 -0.06 -0.01 -0.04 2.03 1.81 3g4fB1 MET 295 HG2 -0.11 -0.04 -0.03 -0.04 2.63 2.42 3g4fB1 MET 295 HG3 -0.07 0.16 0.05 -0.04 2.56 2.66 3g4fB1 MET 295 HE3 -0.01 0.05 -0.17 -0.04 2.10 1.92 3g4fB1 LEU 296 H -0.02 0.60 -0.09 -0.55 8.37 8.31 3g4fB1 LEU 296 HA -0.04 0.01 0.32 -0.75 4.35 3.89 3g4fB1 LEU 296 HB2 0.03 0.08 0.04 -0.04 1.64 1.76 3g4fB1 LEU 296 HB3 0.03 0.02 0.09 -0.04 1.64 1.75 3g4fB1 LEU 296 HG -0.05 -0.04 -0.11 -0.04 1.64 1.40 3g4fB1 LEU 296 HD13 -0.07 -0.04 -0.01 -0.04 0.93 0.77 3g4fB1 LEU 296 HD23 -0.14 0.00 -0.05 -0.04 0.89 0.65 3g4fB1 THR 297 H -0.01 0.72 -0.17 -0.55 8.28 8.27 3g4fB1 THR 297 HA 0.07 -0.00 0.35 -0.75 4.39 4.05 3g4fB1 THR 297 HB 0.01 0.09 0.08 -0.04 4.32 4.45 3g4fB1 THR 297 HG23 0.14 -0.04 -0.17 -0.04 1.22 1.10 3g4fB1 LYS 298 H -0.18 0.40 -0.23 -0.55 8.42 7.85 3g4fB1 LYS 298 HA -0.39 -0.04 0.39 -0.75 4.32 3.53 3g4fB1 LYS 298 HB2 -0.32 0.20 0.19 -0.04 1.87 1.90 3g4fB1 LYS 298 HB3 -0.43 -0.06 0.03 -0.04 1.79 1.29 3g4fB1 LYS 298 HG2 -1.96 -0.09 0.07 -0.04 1.46 -0.55 3g4fB1 LYS 298 HG3 -0.61 0.29 0.17 -0.04 1.46 1.28 3g4fB1 LYS 298 HD2 -0.43 0.02 0.02 -0.04 1.69 1.25 3g4fB1 LYS 298 HD3 -0.71 -0.05 0.03 -0.04 1.68 0.91 3g4fB1 LYS 298 HE2 -1.47 -0.05 0.02 -0.04 2.99 1.45 3g4fB1 LYS 298 HE3 -0.65 0.05 0.01 -0.04 2.99 2.36 3g4fB1 VAL 299 H -0.08 0.55 -0.23 -0.55 8.24 7.94 3g4fB1 VAL 299 HA 0.07 -0.03 0.32 -0.75 4.13 3.74 3g4fB1 VAL 299 HB -0.01 0.13 0.10 -0.04 2.12 2.29 3g4fB1 VAL 299 HG13 0.13 -0.02 -0.17 -0.04 0.97 0.88 3g4fB1 VAL 299 HG23 -0.26 0.03 -0.01 -0.04 0.95 0.67 3g4fB1 ILE 300 H 0.08 0.71 -0.04 -0.55 8.25 8.45 3g4fB1 ILE 300 HA 0.14 0.01 0.43 -0.75 4.18 4.01 3g4fB1 ILE 300 HB 0.12 0.10 0.12 -0.04 1.89 2.19 3g4fB1 ILE 300 HG12 0.23 -0.08 0.05 -0.04 1.49 1.64 3g4fB1 ILE 300 HG13 0.10 0.01 0.06 -0.04 1.21 1.34 3g4fB1 ILE 300 HG23 0.24 0.06 -0.11 -0.04 0.93 1.08 3g4fB1 ILE 300 HD13 0.28 -0.00 -0.00 -0.04 0.88 1.11 3g4fB1 ALA 301 H 0.24 0.66 -0.27 -0.55 8.40 8.49 3g4fB1 ALA 301 HA 0.31 -0.07 0.37 -0.75 4.34 4.20 3g4fB1 ALA 301 HB3 0.64 0.03 0.10 -0.04 1.41 2.14 3g4fB1 MET 302 H 0.40 0.54 0.06 -0.55 8.47 8.93 3g4fB1 MET 302 HA 0.29 -0.04 0.50 -0.75 4.52 4.51 3g4fB1 MET 302 HB2 0.27 0.09 0.10 -0.04 2.15 2.56 3g4fB1 MET 302 HB3 0.25 -0.04 -0.02 -0.04 2.03 2.19 3g4fB1 MET 302 HG2 0.44 0.11 0.03 -0.04 2.63 3.16 3g4fB1 MET 302 HG3 0.30 0.06 -0.09 -0.04 2.56 2.78 3g4fB1 MET 302 HE3 0.19 -0.01 -0.04 -0.04 2.10 2.20 3g4fB1 ALA 303 H 0.23 0.75 -0.27 -0.55 8.40 8.56 3g4fB1 ALA 303 HA 0.23 -0.02 0.45 -0.75 4.34 4.25 3g4fB1 ALA 303 HB3 0.17 0.04 0.11 -0.04 1.41 1.70 3g4fB1 SER 304 H 0.23 0.73 0.02 -0.55 8.46 8.89 3g4fB1 SER 304 HA 0.18 0.01 0.35 -0.75 4.49 4.27 3g4fB1 SER 304 HB2 0.25 0.12 0.19 -0.04 3.95 4.47 3g4fB1 SER 304 HB3 0.21 -0.10 0.00 -0.04 3.93 4.00 3g4fB1 ILE 305 H 0.22 0.66 -0.09 -0.55 8.25 8.49 3g4fB1 ILE 305 HA 0.07 -0.06 0.31 -0.75 4.18 3.74 3g4fB1 ILE 305 HB 0.10 0.11 0.15 -0.04 1.89 2.21 3g4fB1 ILE 305 HG12 0.24 0.10 -0.06 -0.04 1.49 1.73 3g4fB1 ILE 305 HG13 -0.56 -0.03 0.01 -0.04 1.21 0.58 3g4fB1 ILE 305 HG23 -0.17 -0.02 -0.11 -0.04 0.93 0.58 3g4fB1 ILE 305 HD13 0.09 -0.03 0.01 -0.04 0.88 0.91 3g4fB1 VAL 306 H 0.21 0.64 -0.29 -0.55 8.24 8.26 3g4fB1 VAL 306 HA 0.30 -0.04 0.53 -0.75 4.13 4.17 3g4fB1 VAL 306 HB 0.33 0.12 0.12 -0.04 2.12 2.65 3g4fB1 VAL 306 HG13 0.53 -0.04 -0.05 -0.04 0.97 1.37 3g4fB1 VAL 306 HG23 0.23 0.07 0.01 -0.04 0.95 1.22 3g4fB1 ASP 307 H 0.16 0.63 0.01 -0.55 8.40 8.65 3g4fB1 ASP 307 HA -0.66 0.00 0.43 -0.75 4.63 3.66 3g4fB1 ASP 307 HB2 -0.04 -0.02 0.04 -0.04 2.71 2.66 3g4fB1 ASP 307 HB3 0.04 0.05 0.08 -0.04 2.70 2.83 3g4fB1 ASP 308 H 0.12 0.46 -0.37 -0.55 8.40 8.06 3g4fB1 ASP 308 HA 0.09 0.09 0.46 -0.75 4.63 4.53 3g4fB1 ASP 308 HB2 0.18 0.13 0.13 -0.04 2.71 3.11 3g4fB1 ASP 308 HB3 0.25 -0.02 -0.09 -0.04 2.70 2.80 3g4fB1 THR 309 H 0.24 0.49 0.02 -0.55 8.28 8.49 3g4fB1 THR 309 HA -0.18 -0.06 0.33 -0.75 4.39 3.73 3g4fB1 THR 309 HB 0.04 0.12 0.12 -0.04 4.32 4.55 3g4fB1 THR 309 HG23 -0.56 -0.03 -0.08 -0.04 1.22 0.51 3g4fB1 TYR 310 H 0.25 0.38 -0.38 -0.55 8.29 7.99 3g4fB1 TYR 310 HA -0.03 -0.04 0.34 -0.75 4.56 4.08 3g4fB1 TYR 310 HB2 -0.20 0.16 0.02 -0.04 3.06 2.99 3g4fB1 TYR 310 HB3 -0.06 -0.02 0.08 -0.04 2.98 2.95 3g4fB1 TYR 310 HD2 0.07 0.27 -0.04 -0.04 7.15 7.42 3g4fB1 TYR 310 HE2 0.21 -0.05 -0.06 -0.04 6.85 6.90 3g4fB1 ASP 311 H 0.02 0.79 -0.54 -0.55 8.40 8.13 3g4fB1 ASP 311 HA 0.02 0.15 1.01 -0.75 4.63 5.05 3g4fB1 ASP 311 HB2 0.03 0.01 0.11 -0.04 2.71 2.82 3g4fB1 ASP 311 HB3 0.02 -0.09 0.11 -0.04 2.70 2.70 3g4fB1 SER 312 H -0.11 0.28 0.10 -0.55 8.46 8.18 3g4fB1 SER 312 HA -0.25 0.16 0.65 -0.75 4.49 4.30 3g4fB1 SER 312 HB2 -0.18 -0.05 0.14 -0.04 3.95 3.82 3g4fB1 SER 312 HB3 -0.19 0.06 0.04 -0.04 3.93 3.80 3g4fB1 TYR 313 H -0.30 0.13 0.08 -0.55 8.29 7.65 3g4fB1 TYR 313 HA -0.03 0.15 0.31 -0.75 4.56 4.24 3g4fB1 TYR 313 HB2 -0.12 -0.03 0.09 -0.04 3.06 2.96 3g4fB1 TYR 313 HB3 -0.06 -0.03 0.17 -0.04 2.98 3.02 3g4fB1 TYR 313 HD2 -0.04 -0.00 0.03 -0.04 7.15 7.10 3g4fB1 TYR 313 HE2 -0.00 0.03 0.01 -0.04 6.85 6.85 3g4fB1 ALA 314 H -0.09 0.30 -1.42 -0.55 8.40 6.64 3g4fB1 ALA 314 HA 0.04 -0.09 0.62 -0.75 4.34 4.15 3g4fB1 ALA 314 HB3 -0.12 0.01 0.03 -0.04 1.41 1.29 3g4fB1 THR 315 H 0.03 0.06 0.19 -0.55 8.28 8.01 3g4fB1 THR 315 HA 0.07 0.23 0.53 -0.75 4.39 4.47 3g4fB1 THR 315 HB 0.07 -0.00 0.16 -0.04 4.32 4.50 3g4fB1 THR 315 HG23 0.04 0.06 0.09 -0.04 1.22 1.37 3g4fB1 TYR 316 H 0.18 0.22 0.15 -0.55 8.29 8.29 3g4fB1 TYR 316 HA 0.01 0.17 0.37 -0.75 4.56 4.36 3g4fB1 TYR 316 HB2 0.03 0.11 0.06 -0.04 3.06 3.22 3g4fB1 TYR 316 HB3 0.03 -0.01 0.07 -0.04 2.98 3.03 3g4fB1 TYR 316 HD2 0.02 0.01 -0.09 -0.04 7.15 7.05 3g4fB1 TYR 316 HE2 -0.01 0.07 0.04 -0.04 6.85 6.90 3g4fB1 GLU 317 H 0.07 0.04 -0.24 -0.55 8.60 7.92 3g4fB1 GLU 317 HA -0.09 0.18 0.75 -0.75 4.29 4.37 3g4fB1 GLU 317 HB2 0.03 -0.02 0.04 -0.04 2.09 2.10 3g4fB1 GLU 317 HB3 0.01 0.05 0.06 -0.04 1.99 2.07 3g4fB1 GLU 317 HG2 0.06 0.04 0.01 -0.04 2.34 2.40 3g4fB1 GLU 317 HG3 0.08 0.05 -0.02 -0.04 2.34 2.42 3g4fB1 GLU 318 H -0.02 0.05 -0.23 -0.55 8.60 7.85 3g4fB1 GLU 318 HA -0.07 0.12 0.71 -0.75 4.29 4.30 3g4fB1 GLU 318 HB2 -0.04 0.14 0.14 -0.04 2.09 2.28 3g4fB1 GLU 318 HB3 -0.10 0.00 0.06 -0.04 1.99 1.91 3g4fB1 GLU 318 HG2 0.01 0.02 0.06 -0.04 2.34 2.39 3g4fB1 GLU 318 HG3 0.01 -0.09 0.03 -0.04 2.34 2.25 3g4fB1 LEU 319 H -0.13 0.43 -0.16 -0.55 8.37 7.97 3g4fB1 LEU 319 HA -0.18 0.01 0.35 -0.75 4.35 3.77 3g4fB1 LEU 319 HB2 -0.21 0.07 0.09 -0.04 1.64 1.56 3g4fB1 LEU 319 HB3 -0.13 -0.04 0.01 -0.04 1.64 1.44 3g4fB1 LEU 319 HG -0.16 0.08 -0.10 -0.04 1.64 1.42 3g4fB1 LEU 319 HD13 0.07 0.02 -0.11 -0.04 0.93 0.87 3g4fB1 LEU 319 HD23 -0.70 0.01 -0.14 -0.04 0.89 0.02 3g4fB1 ILE 320 H -0.24 0.27 -0.26 -0.55 8.25 7.46 3g4fB1 ILE 320 HA -0.13 0.02 0.33 -0.75 4.18 3.63 3g4fB1 ILE 320 HB -0.13 -0.04 0.09 -0.04 1.89 1.77 3g4fB1 ILE 320 HG12 -0.08 -0.03 0.04 -0.04 1.49 1.37 3g4fB1 ILE 320 HG13 -0.09 0.16 0.02 -0.04 1.21 1.26 3g4fB1 ILE 320 HG23 -0.45 0.05 0.14 -0.04 0.93 0.62 3g4fB1 ILE 320 HD13 -0.05 -0.03 -0.25 -0.04 0.88 0.51 3g4fB1 PRO 321 HA -0.05 0.04 0.56 -0.51 4.44 4.48 3g4fB1 PRO 321 HB2 -0.06 0.04 -0.04 -0.04 2.28 2.19 3g4fB1 PRO 321 HB3 -0.05 0.07 0.13 -0.04 2.02 2.12 3g4fB1 PRO 321 HG2 -0.06 0.05 0.15 -0.04 2.03 2.13 3g4fB1 PRO 321 HG3 -0.05 -0.04 0.07 -0.04 2.03 1.97 3g4fB1 PRO 321 HD2 -0.08 0.53 -0.36 -0.04 3.68 3.73 3g4fB1 PRO 321 HD3 -0.09 0.04 -0.02 -0.04 3.65 3.53 3g4fB1 TYR 322 H 0.02 0.35 -0.42 -0.55 8.29 7.69 3g4fB1 TYR 322 HA -0.15 0.04 0.49 -0.75 4.56 4.19 3g4fB1 TYR 322 HB2 -0.21 0.10 0.07 -0.04 3.06 2.97 3g4fB1 TYR 322 HB3 -0.22 0.09 0.19 -0.04 2.98 3.00 3g4fB1 TYR 322 HD2 -0.35 0.01 -0.05 -0.04 7.15 6.72 3g4fB1 TYR 322 HE2 0.03 0.01 -0.06 -0.04 6.85 6.79 3g4fB1 THR 323 H 0.06 0.74 0.09 -0.55 8.28 8.61 3g4fB1 THR 323 HA 0.03 0.01 0.35 -0.75 4.39 4.02 3g4fB1 THR 323 HB 0.02 0.09 0.13 -0.04 4.32 4.51 3g4fB1 THR 323 HG23 0.03 -0.01 -0.16 -0.04 1.22 1.03 3g4fB1 ASN 324 H -0.03 0.56 -0.28 -0.55 8.53 8.23 3g4fB1 ASN 324 HA -0.01 -0.02 0.37 -0.75 4.76 4.35 3g4fB1 ASN 324 HB2 -0.03 0.13 0.16 -0.04 2.88 3.10 3g4fB1 ASN 324 HB3 -0.04 0.06 0.11 -0.04 2.79 2.88 3g4fB1 ASN 324 HD21 -0.01 -0.02 0.00 -0.04 7.03 6.97 3g4fB1 ASN 324 HD22 -0.01 -0.02 0.10 -0.04 7.74 7.78 3g4fB1 ALA 325 H -0.09 0.53 -0.35 -0.55 8.40 7.95 3g4fB1 ALA 325 HA -0.07 -0.07 0.45 -0.75 4.34 3.89 3g4fB1 ALA 325 HB3 -0.38 0.03 0.11 -0.04 1.41 1.12 3g4fB1 ILE 326 H -0.07 0.53 -0.25 -0.55 8.25 7.90 3g4fB1 ILE 326 HA 0.10 0.01 0.58 -0.75 4.18 4.12 3g4fB1 ILE 326 HB -0.02 0.09 0.11 -0.04 1.89 2.02 3g4fB1 ILE 326 HG12 -0.19 -0.05 -0.04 -0.04 1.49 1.17 3g4fB1 ILE 326 HG13 -0.28 0.07 -0.07 -0.04 1.21 0.89 3g4fB1 ILE 326 HG23 0.13 -0.02 -0.08 -0.04 0.93 0.92 3g4fB1 ILE 326 HD13 -0.22 -0.02 -0.08 -0.04 0.88 0.52 3g4fB1 GLU 327 H 0.04 0.48 -0.05 -0.55 8.60 8.52 3g4fB1 GLU 327 HA 0.07 0.02 0.51 -0.75 4.29 4.14 3g4fB1 GLU 327 HB2 0.02 0.06 0.18 -0.04 2.09 2.31 3g4fB1 GLU 327 HB3 0.02 -0.05 -0.02 -0.04 1.99 1.89 3g4fB1 GLU 327 HG2 -0.00 -0.04 -0.00 -0.04 2.34 2.26 3g4fB1 GLU 327 HG3 0.01 0.02 -0.00 -0.04 2.34 2.33 3g4fB1 ARG 328 H 0.07 0.54 -0.06 -0.55 8.46 8.46 3g4fB1 ARG 328 HA 0.07 0.02 0.46 -0.75 4.34 4.14 3g4fB1 ARG 328 HB2 0.05 0.07 0.09 -0.04 1.90 2.07 3g4fB1 ARG 328 HB3 0.06 -0.10 -0.05 -0.04 1.80 1.67 3g4fB1 ARG 328 HG2 0.02 -0.05 -0.01 -0.04 1.67 1.59 3g4fB1 ARG 328 HG3 0.02 -0.00 -0.01 -0.04 1.67 1.63 3g4fB1 ARG 328 HD2 -0.00 -0.05 -0.04 -0.04 3.22 3.09 3g4fB1 ARG 328 HD3 -0.01 0.07 -0.09 -0.04 3.22 3.15 3g4fB1 TRP 329 H 0.23 0.47 -0.25 -0.55 7.97 7.87 3g4fB1 TRP 329 HA 0.10 0.02 0.37 -0.75 4.62 4.35 3g4fB1 TRP 329 HB2 -0.06 0.34 -0.13 -0.04 3.23 3.34 3g4fB1 TRP 329 HB3 -0.05 0.04 -0.10 -0.04 3.23 3.07 3g4fB1 TRP 329 HD1 -0.06 -0.05 -0.10 -0.04 7.22 6.97 3g4fB1 TRP 329 HE1 -0.09 -0.06 -0.04 -0.04 10.20 9.97 3g4fB1 TRP 329 HE3 -0.15 0.29 0.04 -0.04 7.59 7.74 3g4fB1 TRP 329 HZ2 -0.31 -0.06 -0.07 -0.04 7.44 6.96 3g4fB1 TRP 329 HZ3 -0.26 -0.01 -0.05 -0.04 7.13 6.76 3g4fB1 TRP 329 HH2 -0.97 -0.01 -0.05 -0.04 7.19 6.12 3g4fB1 ASP 330 H 0.22 0.29 0.11 -0.55 8.40 8.48 3g4fB1 ASP 330 HA 0.17 0.14 0.63 -0.75 4.63 4.82 3g4fB1 ASP 330 HB2 0.12 0.30 -0.18 -0.04 2.71 2.91 3g4fB1 ASP 330 HB3 0.09 -0.09 -0.07 -0.04 2.70 2.59 3g4fB1 ILE 331 H 0.08 0.23 0.15 -0.55 8.25 8.16 3g4fB1 ILE 331 HA 0.13 0.14 0.48 -0.75 4.18 4.18 3g4fB1 ILE 331 HB 0.04 0.04 0.12 -0.04 1.89 2.05 3g4fB1 ILE 331 HG12 0.04 0.00 0.03 -0.04 1.49 1.52 3g4fB1 ILE 331 HG13 0.06 0.02 0.10 -0.04 1.21 1.34 3g4fB1 ILE 331 HG23 0.04 0.01 -0.04 -0.04 0.93 0.89 3g4fB1 ILE 331 HD13 0.02 0.01 0.00 -0.04 0.88 0.88 3g4fB1 LYS 332 H 0.06 0.06 -0.24 -0.55 8.42 7.74 3g4fB1 LYS 332 HA 0.02 0.11 0.42 -0.75 4.32 4.11 3g4fB1 LYS 332 HB2 0.03 -0.00 -0.01 -0.04 1.87 1.85 3g4fB1 LYS 332 HB3 0.01 0.06 -0.04 -0.04 1.79 1.77 3g4fB1 LYS 332 HG2 0.02 0.02 0.02 -0.04 1.46 1.48 3g4fB1 LYS 332 HG3 0.03 -0.04 0.02 -0.04 1.46 1.43 3g4fB1 LYS 332 HD2 0.02 0.03 -0.02 -0.04 1.69 1.68 3g4fB1 LYS 332 HD3 0.01 0.02 -0.01 -0.04 1.68 1.66 3g4fB1 LYS 332 HE2 0.01 0.00 -0.01 -0.04 2.99 2.96 3g4fB1 LYS 332 HE3 0.02 -0.01 -0.00 -0.04 2.99 2.95 3g4fB1 CYS 333 H 0.05 0.39 -0.49 -0.55 8.50 7.90 3g4fB1 CYS 333 HA -0.07 0.13 0.45 -0.75 4.58 4.33 3g4fB1 CYS 333 HB2 -0.05 0.17 0.10 -0.04 2.97 3.14 3g4fB1 CYS 333 HB3 -0.22 -0.00 0.14 -0.04 2.97 2.84 3g4fB1 ILE 334 H -0.02 0.40 -0.48 -0.55 8.25 7.59 3g4fB1 ILE 334 HA -0.27 0.07 0.35 -0.75 4.18 3.57 3g4fB1 ILE 334 HB 0.12 0.00 0.11 -0.04 1.89 2.08 3g4fB1 ILE 334 HG12 0.01 0.00 0.08 -0.04 1.49 1.55 3g4fB1 ILE 334 HG13 0.03 -0.04 0.14 -0.04 1.21 1.30 3g4fB1 ILE 334 HG23 0.01 0.05 -0.06 -0.04 0.93 0.89 3g4fB1 ILE 334 HD13 0.11 0.02 0.03 -0.04 0.88 1.00 3g4fB1 ASP 335 H -0.06 0.21 -0.50 -0.55 8.40 7.50 3g4fB1 ASP 335 HA -0.05 0.19 0.75 -0.75 4.63 4.77 3g4fB1 ASP 335 HB2 -0.03 0.08 0.04 -0.04 2.71 2.76 3g4fB1 ASP 335 HB3 -0.03 -0.02 0.15 -0.04 2.70 2.77 3g4fB1 GLU 336 H -0.12 0.43 -0.33 -0.55 8.60 8.03 3g4fB1 GLU 336 HA -0.06 0.17 0.86 -0.75 4.29 4.51 3g4fB1 GLU 336 HB2 -0.12 0.14 0.09 -0.04 2.09 2.16 3g4fB1 GLU 336 HB3 -0.07 -0.04 0.14 -0.04 1.99 1.98 3g4fB1 GLU 336 HG2 -0.07 -0.06 -0.07 -0.04 2.34 2.10 3g4fB1 GLU 336 HG3 -0.05 -0.03 -0.02 -0.04 2.34 2.19 3g4fB1 ILE 337 H -0.11 0.18 -0.19 -0.55 8.25 7.59 3g4fB1 ILE 337 HA -0.09 0.21 0.85 -0.75 4.18 4.40 3g4fB1 ILE 337 HB -0.09 -0.00 -0.05 -0.04 1.89 1.71 3g4fB1 ILE 337 HG12 -0.18 -0.02 0.02 -0.04 1.49 1.28 3g4fB1 ILE 337 HG13 -0.12 0.05 -0.12 -0.04 1.21 0.97 3g4fB1 ILE 337 HG23 -0.15 -0.01 -0.27 -0.04 0.93 0.45 3g4fB1 ILE 337 HD13 -0.32 -0.01 -0.08 -0.04 0.88 0.42 3g4fB1 PRO 338 HA -0.05 0.01 0.47 -0.51 4.44 4.36 3g4fB1 PRO 338 HB2 -0.44 -0.02 -0.01 -0.04 2.28 1.77 3g4fB1 PRO 338 HB3 -0.06 0.01 0.09 -0.04 2.02 2.02 3g4fB1 PRO 338 HG2 -0.17 0.05 0.11 -0.04 2.03 1.98 3g4fB1 PRO 338 HG3 -0.06 0.04 0.13 -0.04 2.03 2.10 3g4fB1 PRO 338 HD2 -0.12 0.15 0.21 -0.04 3.68 3.88 3g4fB1 PRO 338 HD3 -0.07 0.19 0.17 -0.04 3.65 3.90 3g4fB1 GLU 339 H 0.01 0.13 0.21 -0.55 8.60 8.41 3g4fB1 GLU 339 HA -0.02 0.17 0.40 -0.75 4.29 4.08 3g4fB1 GLU 339 HB2 0.02 0.03 0.18 -0.04 2.09 2.28 3g4fB1 GLU 339 HB3 0.07 -0.04 0.18 -0.04 1.99 2.16 3g4fB1 GLU 339 HG2 0.04 0.01 0.02 -0.04 2.34 2.36 3g4fB1 GLU 339 HG3 0.04 0.02 -0.13 -0.04 2.34 2.24 3g4fB1 TYR 340 H 0.17 0.06 -0.11 -0.55 8.29 7.86 3g4fB1 TYR 340 HA 0.04 0.15 0.33 -0.75 4.56 4.33 3g4fB1 TYR 340 HB2 0.09 0.10 0.17 -0.04 3.06 3.37 3g4fB1 TYR 340 HB3 0.02 -0.04 0.11 -0.04 2.98 3.04 3g4fB1 TYR 340 HD2 0.08 -0.03 -0.02 -0.04 7.15 7.14 3g4fB1 TYR 340 HE2 -0.32 -0.01 -0.04 -0.04 6.85 6.44 3g4fB1 MET 341 H -0.31 0.36 -0.72 -0.55 8.47 7.25 3g4fB1 MET 341 HA -0.21 0.16 0.88 -0.75 4.52 4.59 3g4fB1 MET 341 HB2 -0.35 0.23 -0.01 -0.04 2.15 1.98 3g4fB1 MET 341 HB3 -0.19 -0.06 -0.04 -0.04 2.03 1.70 3g4fB1 MET 341 HG2 -1.11 0.00 -0.03 -0.04 2.63 1.45 3g4fB1 MET 341 HG3 -1.17 -0.04 -0.20 -0.04 2.56 1.11 3g4fB1 MET 341 HE3 -0.55 -0.00 -0.20 -0.04 2.10 1.31 3g4fB1 LYS 342 H -0.05 0.38 0.06 -0.55 8.42 8.26 3g4fB1 LYS 342 HA 0.07 -0.05 0.39 -0.75 4.32 3.98 3g4fB1 LYS 342 HB2 0.02 0.11 0.15 -0.04 1.87 2.11 3g4fB1 LYS 342 HB3 0.02 -0.08 0.10 -0.04 1.79 1.79 3g4fB1 LYS 342 HG2 -0.04 0.06 0.17 -0.04 1.46 1.61 3g4fB1 LYS 342 HG3 -0.04 0.09 0.24 -0.04 1.46 1.71 3g4fB1 LYS 342 HD2 -0.00 -0.05 0.12 -0.04 1.69 1.71 3g4fB1 LYS 342 HD3 -0.01 -0.07 0.08 -0.04 1.68 1.64 3g4fB1 LYS 342 HE2 -0.05 0.23 0.13 -0.04 2.99 3.26 3g4fB1 LYS 342 HE3 -0.03 -0.15 0.04 -0.04 2.99 2.81 3g4fB1 PRO 343 HA 0.05 0.06 0.55 -0.51 4.44 4.59 3g4fB1 PRO 343 HB2 0.23 0.04 -0.13 -0.04 2.28 2.38 3g4fB1 PRO 343 HB3 0.02 0.05 0.07 -0.04 2.02 2.11 3g4fB1 PRO 343 HG2 0.10 0.16 -0.03 -0.04 2.03 2.22 3g4fB1 PRO 343 HG3 0.04 0.02 0.01 -0.04 2.03 2.06 3g4fB1 PRO 343 HD2 0.08 0.18 -0.50 -0.04 3.68 3.41 3g4fB1 PRO 343 HD3 0.05 0.25 -0.01 -0.04 3.65 3.90 3g4fB1 SER 344 H 0.14 0.55 -0.19 -0.55 8.46 8.41 3g4fB1 SER 344 HA 0.24 0.12 0.80 -0.75 4.49 4.89 3g4fB1 SER 344 HB2 0.11 -0.03 0.02 -0.04 3.95 4.01 3g4fB1 SER 344 HB3 0.03 0.01 0.06 -0.04 3.93 3.99 3g4fB1 TYR 345 H 0.24 0.48 0.01 -0.55 8.29 8.47 3g4fB1 TYR 345 HA -0.07 0.06 0.39 -0.75 4.56 4.19 3g4fB1 TYR 345 HB2 0.07 0.04 -0.02 -0.04 3.06 3.11 3g4fB1 TYR 345 HB3 -0.02 0.05 0.03 -0.04 2.98 3.01 3g4fB1 TYR 345 HD2 -0.18 0.01 -0.15 -0.04 7.15 6.79 3g4fB1 TYR 345 HE2 -0.22 0.07 -0.27 -0.04 6.85 6.39 3g4fB1 LYS 346 H 0.11 0.59 -0.19 -0.55 8.42 8.38 3g4fB1 LYS 346 HA -0.03 -0.00 0.47 -0.75 4.32 4.01 3g4fB1 LYS 346 HB2 0.04 0.03 0.12 -0.04 1.87 2.02 3g4fB1 LYS 346 HB3 0.03 0.07 0.16 -0.04 1.79 2.00 3g4fB1 LYS 346 HG2 -0.01 0.02 -0.02 -0.04 1.46 1.41 3g4fB1 LYS 346 HG3 -0.01 0.00 -0.26 -0.04 1.46 1.15 3g4fB1 LYS 346 HD2 -0.01 -0.07 0.05 -0.04 1.69 1.63 3g4fB1 LYS 346 HD3 0.01 0.01 0.01 -0.04 1.68 1.67 3g4fB1 LYS 346 HE2 -0.01 0.03 -0.04 -0.04 2.99 2.94 3g4fB1 LYS 346 HE3 0.00 -0.02 -0.07 -0.04 2.99 2.86 3g4fB1 ALA 347 H 0.06 0.38 -0.26 -0.55 8.40 8.03 3g4fB1 ALA 347 HA 0.06 -0.02 0.37 -0.75 4.34 3.99 3g4fB1 ALA 347 HB3 0.15 0.04 0.13 -0.04 1.41 1.70 3g4fB1 LEU 348 H -0.04 0.44 -0.51 -0.55 8.37 7.71 3g4fB1 LEU 348 HA 0.11 0.02 0.50 -0.75 4.35 4.22 3g4fB1 LEU 348 HB2 -0.12 0.14 0.10 -0.04 1.64 1.71 3g4fB1 LEU 348 HB3 -0.60 0.07 0.14 -0.04 1.64 1.21 3g4fB1 LEU 348 HG -0.57 -0.04 -0.14 -0.04 1.64 0.85 3g4fB1 LEU 348 HD13 0.26 -0.01 -0.00 -0.04 0.93 1.14 3g4fB1 LEU 348 HD23 -0.26 0.00 -0.06 -0.04 0.89 0.53 3g4fB1 LEU 349 H -0.42 0.54 -0.01 -0.55 8.37 7.94 3g4fB1 LEU 349 HA -0.07 0.01 0.26 -0.75 4.35 3.80 3g4fB1 LEU 349 HB2 -0.13 0.05 0.03 -0.04 1.64 1.54 3g4fB1 LEU 349 HB3 -0.07 -0.08 0.02 -0.04 1.64 1.47 3g4fB1 LEU 349 HG -0.67 0.27 0.07 -0.04 1.64 1.26 3g4fB1 LEU 349 HD13 -0.17 -0.00 -0.29 -0.04 0.93 0.43 3g4fB1 LEU 349 HD23 -1.65 -0.02 -0.08 -0.04 0.89 -0.90 3g4fB1 ASP 350 H 0.02 0.52 -0.36 -0.55 8.40 8.04 3g4fB1 ASP 350 HA 0.08 -0.01 0.38 -0.75 4.63 4.33 3g4fB1 ASP 350 HB2 0.09 0.10 0.08 -0.04 2.71 2.94 3g4fB1 ASP 350 HB3 0.11 -0.03 -0.05 -0.04 2.70 2.68 3g4fB1 VAL 351 H 0.17 0.55 -0.12 -0.55 8.24 8.28 3g4fB1 VAL 351 HA 0.08 0.00 0.37 -0.75 4.13 3.83 3g4fB1 VAL 351 HB 0.17 0.14 0.15 -0.04 2.12 2.55 3g4fB1 VAL 351 HG13 -0.19 -0.03 -0.21 -0.04 0.97 0.50 3g4fB1 VAL 351 HG23 0.30 0.15 0.11 -0.04 0.95 1.47 3g4fB1 TYR 352 H 0.43 0.43 -0.17 -0.55 8.29 8.42 3g4fB1 TYR 352 HA 0.08 0.06 0.50 -0.75 4.56 4.44 3g4fB1 TYR 352 HB2 0.44 0.09 0.09 -0.04 3.06 3.64 3g4fB1 TYR 352 HB3 0.11 -0.05 0.02 -0.04 2.98 3.01 3g4fB1 TYR 352 HD2 0.17 0.11 0.01 -0.04 7.15 7.39 3g4fB1 TYR 352 HE2 0.14 -0.02 -0.15 -0.04 6.85 6.78 3g4fB1 GLU 353 H 0.22 0.58 -0.17 -0.55 8.60 8.68 3g4fB1 GLU 353 HA 0.11 -0.05 0.40 -0.75 4.29 3.99 3g4fB1 GLU 353 HB2 0.13 0.14 0.16 -0.04 2.09 2.48 3g4fB1 GLU 353 HB3 0.09 0.09 0.15 -0.04 1.99 2.28 3g4fB1 GLU 353 HG2 0.07 -0.02 0.01 -0.04 2.34 2.35 3g4fB1 GLU 353 HG3 0.05 -0.02 -0.06 -0.04 2.34 2.27 3g4fB1 GLU 354 H 0.07 0.73 -0.15 -0.55 8.60 8.70 3g4fB1 GLU 354 HA 0.02 -0.03 0.45 -0.75 4.29 3.99 3g4fB1 GLU 354 HB2 0.04 0.00 0.09 -0.04 2.09 2.18 3g4fB1 GLU 354 HB3 -0.02 0.17 0.10 -0.04 1.99 2.20 3g4fB1 GLU 354 HG2 -0.04 -0.04 -0.06 -0.04 2.34 2.17 3g4fB1 GLU 354 HG3 0.00 -0.05 0.07 -0.04 2.34 2.31 3g4fB1 MET 355 H 0.01 0.34 -0.58 -0.55 8.47 7.70 3g4fB1 MET 355 HA -0.04 0.04 0.42 -0.75 4.52 4.18 3g4fB1 MET 355 HB2 -0.03 0.15 0.26 -0.04 2.15 2.48 3g4fB1 MET 355 HB3 -0.03 -0.08 -0.04 -0.04 2.03 1.83 3g4fB1 MET 355 HG2 -0.08 -0.04 -0.02 -0.04 2.63 2.45 3g4fB1 MET 355 HG3 -0.12 0.02 -0.01 -0.04 2.56 2.41 3g4fB1 MET 355 HE3 -0.05 -0.01 -0.03 -0.04 2.10 1.96 3g4fB1 VAL 356 H 0.03 0.54 0.07 -0.55 8.24 8.34 3g4fB1 VAL 356 HA -0.02 -0.05 0.44 -0.75 4.13 3.74 3g4fB1 VAL 356 HB 0.02 0.12 0.17 -0.04 2.12 2.39 3g4fB1 VAL 356 HG13 -0.00 -0.03 -0.05 -0.04 0.97 0.84 3g4fB1 VAL 356 HG23 0.02 0.05 0.06 -0.04 0.95 1.04 3g4fB1 GLN 357 H 0.01 0.51 -0.21 -0.55 8.47 8.24 3g4fB1 GLN 357 HA -0.00 -0.05 0.44 -0.75 4.36 3.99 3g4fB1 GLN 357 HB2 0.01 0.14 0.17 -0.04 2.15 2.43 3g4fB1 GLN 357 HB3 -0.00 0.03 -0.01 -0.04 2.02 2.00 3g4fB1 GLN 357 HG2 0.01 -0.01 0.01 -0.04 2.40 2.37 3g4fB1 GLN 357 HG3 0.00 -0.05 0.04 -0.04 2.39 2.34 3g4fB1 GLN 357 HE21 0.01 -0.02 -0.02 -0.04 6.97 6.90 3g4fB1 GLN 357 HE22 0.00 -0.03 -0.02 -0.04 7.69 7.60 3g4fB1 LEU 358 H -0.01 0.69 -0.05 -0.55 8.37 8.45 3g4fB1 LEU 358 HA -0.02 -0.05 0.24 -0.75 4.35 3.76 3g4fB1 LEU 358 HB2 -0.03 0.06 0.21 -0.04 1.64 1.84 3g4fB1 LEU 358 HB3 -0.03 -0.07 0.07 -0.04 1.64 1.58 3g4fB1 LEU 358 HG -0.03 0.09 0.08 -0.04 1.64 1.73 3g4fB1 LEU 358 HD13 -0.07 -0.02 -0.07 -0.04 0.93 0.73 3g4fB1 LEU 358 HD23 -0.03 -0.03 0.05 -0.04 0.89 0.84 3g4fB1 VAL 359 H -0.01 0.26 -0.89 -0.55 8.24 7.05 3g4fB1 VAL 359 HA 0.02 0.18 0.83 -0.75 4.13 4.40 3g4fB1 VAL 359 HB -0.03 0.16 -0.02 -0.04 2.12 2.19 3g4fB1 VAL 359 HG13 -0.05 -0.04 -0.27 -0.04 0.97 0.58 3g4fB1 VAL 359 HG23 -0.01 -0.00 -0.26 -0.04 0.95 0.63 3g4fB1 ALA 360 H -0.02 0.73 0.22 -0.55 8.40 8.79 3g4fB1 ALA 360 HA -0.01 -0.18 0.51 -0.75 4.34 3.91 3g4fB1 ALA 360 HB3 -0.01 0.06 0.12 -0.04 1.41 1.54 3g4fB1 GLU 361 H -0.03 0.19 -0.78 -0.55 8.60 7.43 3g4fB1 GLU 361 HA -0.11 0.04 0.39 -0.75 4.29 3.86 3g4fB1 GLU 361 HB2 -0.20 -0.04 0.11 -0.04 2.09 1.93 3g4fB1 GLU 361 HB3 -0.08 0.02 0.02 -0.04 1.99 1.91 3g4fB1 GLU 361 HG2 -0.01 0.13 -0.01 -0.04 2.34 2.41 3g4fB1 GLU 361 HG3 -0.30 0.01 -0.20 -0.04 2.34 1.80 3g4fB1 HIS 362 H 0.03 0.43 -0.19 -0.55 8.41 8.14 3g4fB1 HIS 362 HA 0.01 0.18 0.83 -0.75 4.63 4.90 3g4fB1 HIS 362 HB2 0.00 0.07 0.03 -0.04 3.26 3.32 3g4fB1 HIS 362 HB3 0.02 -0.03 0.13 -0.04 3.20 3.27 3g4fB1 HIS 362 HD2 0.01 -0.03 0.08 -0.04 6.97 6.98 3g4fB1 HIS 362 HE1 -0.01 -0.02 -0.02 -0.04 7.75 7.65 3g4fB1 GLY 363 H 0.03 0.15 -0.04 -0.55 8.43 8.03 3g4fB1 GLY 363 HA2 0.04 0.00 0.36 -0.51 4.01 3.90 3g4fB1 GLY 363 HA3 0.07 0.12 0.36 -0.51 4.01 4.05 3g4fB1 ARG 364 H 0.02 0.20 -0.28 -0.55 8.46 7.84 3g4fB1 ARG 364 HA -0.15 0.17 0.68 -0.75 4.34 4.28 3g4fB1 ARG 364 HB2 -0.07 0.05 0.03 -0.04 1.90 1.88 3g4fB1 ARG 364 HB3 -0.15 0.03 0.08 -0.04 1.80 1.72 3g4fB1 ARG 364 HG2 0.09 0.11 -0.46 -0.04 1.67 1.36 3g4fB1 ARG 364 HG3 0.09 0.00 -0.13 -0.04 1.67 1.59 3g4fB1 ARG 364 HD2 0.04 0.03 -0.05 -0.04 3.22 3.19 3g4fB1 ARG 364 HD3 0.05 -0.02 -0.08 -0.04 3.22 3.13 3g4fB1 GLN 365 H -0.04 0.19 -0.57 -0.55 8.47 7.51 3g4fB1 GLN 365 HA -0.11 0.15 0.37 -0.75 4.36 4.01 3g4fB1 GLN 365 HB2 -0.00 0.03 -0.01 -0.04 2.15 2.13 3g4fB1 GLN 365 HB3 -0.03 0.02 0.00 -0.04 2.02 1.97 3g4fB1 GLN 365 HG2 -0.01 0.05 0.03 -0.04 2.40 2.43 3g4fB1 GLN 365 HG3 -0.03 0.04 0.03 -0.04 2.39 2.39 3g4fB1 GLN 365 HE21 0.01 0.11 0.13 -0.04 6.97 7.18 3g4fB1 GLN 365 HE22 -0.00 0.04 0.10 -0.04 7.69 7.79 3g4fB1 TYR 366 H -0.02 0.19 -0.16 -0.55 8.29 7.75 3g4fB1 TYR 366 HA -0.06 0.06 0.39 -0.75 4.56 4.20 3g4fB1 TYR 366 HB2 0.06 0.02 0.05 -0.04 3.06 3.14 3g4fB1 TYR 366 HB3 0.01 0.04 0.10 -0.04 2.98 3.09 3g4fB1 TYR 366 HD2 0.01 0.03 -0.13 -0.04 7.15 7.02 3g4fB1 TYR 366 HE2 0.13 0.06 -0.09 -0.04 6.85 6.91 3g4fB1 ARG 367 H -1.01 0.22 -0.53 -0.55 8.46 6.58 3g4fB1 ARG 367 HA -0.86 -0.02 0.23 -0.75 4.34 2.94 3g4fB1 ARG 367 HB2 -0.29 0.20 0.03 -0.04 1.90 1.80 3g4fB1 ARG 367 HB3 -0.17 -0.02 -0.03 -0.04 1.80 1.53 3g4fB1 ARG 367 HG2 -0.21 -0.11 -0.11 -0.04 1.67 1.19 3g4fB1 ARG 367 HG3 -1.26 -0.09 -0.04 -0.04 1.67 0.24 3g4fB1 ARG 367 HD2 -0.10 0.15 0.05 -0.04 3.22 3.28 3g4fB1 ARG 367 HD3 0.21 0.00 -0.12 -0.04 3.22 3.27 3g4fB1 VAL 368 H -0.17 0.45 -0.31 -0.55 8.24 7.66 3g4fB1 VAL 368 HA -0.02 0.07 0.36 -0.75 4.13 3.79 3g4fB1 VAL 368 HB -0.06 0.08 0.08 -0.04 2.12 2.19 3g4fB1 VAL 368 HG13 0.09 0.01 -0.05 -0.04 0.97 0.97 3g4fB1 VAL 368 HG23 -0.03 0.00 -0.13 -0.04 0.95 0.75 3g4fB1 GLU 369 H -0.15 0.33 -0.10 -0.55 8.60 8.13 3g4fB1 GLU 369 HA -0.29 0.07 0.50 -0.75 4.29 3.82 3g4fB1 GLU 369 HB2 -0.20 0.00 0.14 -0.04 2.09 1.98 3g4fB1 GLU 369 HB3 -0.37 0.08 0.11 -0.04 1.99 1.76 3g4fB1 GLU 369 HG2 -0.30 -0.01 -0.01 -0.04 2.34 1.99 3g4fB1 GLU 369 HG3 -0.34 -0.02 -0.08 -0.04 2.34 1.86 3g4fB1 TYR 370 H -0.11 0.31 -0.20 -0.55 8.29 7.74 3g4fB1 TYR 370 HA -0.08 0.06 0.41 -0.75 4.56 4.20 3g4fB1 TYR 370 HB2 -0.26 0.14 0.06 -0.04 3.06 2.96 3g4fB1 TYR 370 HB3 0.15 0.00 -0.05 -0.04 2.98 3.05 3g4fB1 TYR 370 HD2 -0.19 0.09 -0.06 -0.04 7.15 6.94 3g4fB1 TYR 370 HE2 0.06 -0.02 -0.12 -0.04 6.85 6.74 3g4fB1 ALA 371 H 0.04 0.40 -0.15 -0.55 8.40 8.14 3g4fB1 ALA 371 HA 0.09 0.01 0.42 -0.75 4.34 4.11 3g4fB1 ALA 371 HB3 0.17 0.04 0.05 -0.04 1.41 1.62 3g4fB1 LYS 372 H -0.20 0.54 -0.26 -0.55 8.42 7.95 3g4fB1 LYS 372 HA -0.91 0.01 0.46 -0.75 4.32 3.13 3g4fB1 LYS 372 HB2 -0.77 0.01 0.12 -0.04 1.87 1.19 3g4fB1 LYS 372 HB3 -0.60 0.09 0.23 -0.04 1.79 1.47 3g4fB1 LYS 372 HG2 -1.60 -0.03 -0.14 -0.04 1.46 -0.34 3g4fB1 LYS 372 HG3 -3.32 -0.04 0.01 -0.04 1.46 -1.93 3g4fB1 LYS 372 HD2 -0.70 -0.00 -0.02 -0.04 1.69 0.93 3g4fB1 LYS 372 HD3 -1.26 0.10 -0.04 -0.04 1.68 0.44 3g4fB1 LYS 372 HE2 -1.23 -0.01 -0.01 -0.04 2.99 1.70 3g4fB1 LYS 372 HE3 -0.65 -0.05 -0.01 -0.04 2.99 2.24 3g4fB1 ASN 373 H -0.28 0.69 0.00 -0.55 8.53 8.40 3g4fB1 ASN 373 HA -0.20 0.03 0.44 -0.75 4.76 4.27 3g4fB1 ASN 373 HB2 -0.11 0.08 0.18 -0.04 2.88 2.99 3g4fB1 ASN 373 HB3 -0.10 -0.04 -0.00 -0.04 2.79 2.61 3g4fB1 ASN 373 HD21 -0.23 -0.05 -0.03 -0.04 7.03 6.68 3g4fB1 ASN 373 HD22 -0.22 -0.04 -0.05 -0.04 7.74 7.39 3g4fB1 ALA 374 H -0.05 0.64 -0.20 -0.55 8.40 8.25 3g4fB1 ALA 374 HA -0.04 0.00 0.42 -0.75 4.34 3.96 3g4fB1 ALA 374 HB3 0.00 0.02 0.04 -0.04 1.41 1.43 3g4fB1 MET 375 H -0.05 0.57 -0.19 -0.55 8.47 8.25 3g4fB1 MET 375 HA 0.01 -0.03 0.50 -0.75 4.52 4.25 3g4fB1 MET 375 HB2 0.17 -0.02 0.10 -0.04 2.15 2.36 3g4fB1 MET 375 HB3 -0.04 0.21 0.21 -0.04 2.03 2.37 3g4fB1 MET 375 HG2 0.31 -0.01 -0.05 -0.04 2.63 2.84 3g4fB1 MET 375 HG3 0.22 0.01 -0.35 -0.04 2.56 2.40 3g4fB1 MET 375 HE3 0.23 -0.00 -0.03 -0.04 2.10 2.26 3g4fB1 ILE 376 H -0.07 0.58 -0.07 -0.55 8.25 8.13 3g4fB1 ILE 376 HA 0.07 -0.00 0.35 -0.75 4.18 3.85 3g4fB1 ILE 376 HB -0.07 0.11 0.12 -0.04 1.89 2.02 3g4fB1 ILE 376 HG12 0.25 0.12 -0.02 -0.04 1.49 1.80 3g4fB1 ILE 376 HG13 -0.13 0.20 0.02 -0.04 1.21 1.26 3g4fB1 ILE 376 HG23 0.01 -0.03 -0.13 -0.04 0.93 0.74 3g4fB1 ILE 376 HD13 -0.12 -0.02 -0.00 -0.04 0.88 0.69 3g4fB1 ARG 377 H -0.07 0.45 -0.43 -0.55 8.46 7.86 3g4fB1 ARG 377 HA -0.08 -0.01 0.31 -0.75 4.34 3.80 3g4fB1 ARG 377 HB2 -0.07 0.03 0.08 -0.04 1.90 1.90 3g4fB1 ARG 377 HB3 -0.08 0.17 0.15 -0.04 1.80 1.99 3g4fB1 ARG 377 HG2 -0.08 -0.02 -0.02 -0.04 1.67 1.50 3g4fB1 ARG 377 HG3 -0.11 -0.04 -0.19 -0.04 1.67 1.29 3g4fB1 ARG 377 HD2 -0.09 -0.04 0.06 -0.04 3.22 3.12 3g4fB1 ARG 377 HD3 -0.07 0.02 0.00 -0.04 3.22 3.13 3g4fB1 LEU 378 H -0.13 0.39 -0.20 -0.55 8.37 7.88 3g4fB1 LEU 378 HA -0.34 0.01 0.40 -0.75 4.35 3.66 3g4fB1 LEU 378 HB2 -0.15 0.08 0.20 -0.04 1.64 1.72 3g4fB1 LEU 378 HB3 -0.29 0.06 0.05 -0.04 1.64 1.42 3g4fB1 LEU 378 HG -0.21 -0.11 0.01 -0.04 1.64 1.29 3g4fB1 LEU 378 HD13 -0.05 0.01 -0.02 -0.04 0.93 0.82 3g4fB1 LEU 378 HD23 -0.96 0.02 -0.10 -0.04 0.89 -0.18 3g4fB1 ALA 379 H -0.14 0.57 -0.09 -0.55 8.40 8.19 3g4fB1 ALA 379 HA -0.17 0.01 0.37 -0.75 4.34 3.79 3g4fB1 ALA 379 HB3 0.05 0.04 0.09 -0.04 1.41 1.54 3g4fB1 GLN 380 H -0.10 0.58 -0.18 -0.55 8.47 8.23 3g4fB1 GLN 380 HA -0.05 -0.06 0.29 -0.75 4.36 3.79 3g4fB1 GLN 380 HB2 -0.10 0.17 0.12 -0.04 2.15 2.30 3g4fB1 GLN 380 HB3 -0.08 -0.06 -0.03 -0.04 2.02 1.81 3g4fB1 GLN 380 HG2 -0.03 -0.08 0.01 -0.04 2.40 2.26 3g4fB1 GLN 380 HG3 -0.03 0.10 0.04 -0.04 2.39 2.45 3g4fB1 GLN 380 HE21 -0.03 -0.02 -0.04 -0.04 6.97 6.84 3g4fB1 GLN 380 HE22 -0.03 -0.04 -0.03 -0.04 7.69 7.55 3g4fB1 SER 381 H -0.22 0.48 -0.26 -0.55 8.46 7.91 3g4fB1 SER 381 HA -0.19 -0.00 0.65 -0.75 4.49 4.19 3g4fB1 SER 381 HB2 -0.19 0.03 0.10 -0.04 3.95 3.85 3g4fB1 SER 381 HB3 -0.19 -0.01 0.10 -0.04 3.93 3.80 3g4fB1 TYR 382 H -0.34 0.67 -0.01 -0.55 8.29 8.05 3g4fB1 TYR 382 HA -0.28 -0.01 0.41 -0.75 4.56 3.93 3g4fB1 TYR 382 HB2 -0.91 0.19 0.25 -0.04 3.06 2.55 3g4fB1 TYR 382 HB3 -1.34 -0.05 -0.02 -0.04 2.98 1.53 3g4fB1 TYR 382 HD2 -0.31 -0.06 -0.05 -0.04 7.15 6.69 3g4fB1 TYR 382 HE2 -0.03 0.05 -0.07 -0.04 6.85 6.76 3g4fB1 LEU 383 H -0.10 0.61 -0.06 -0.55 8.37 8.27 3g4fB1 LEU 383 HA 0.30 -0.02 0.39 -0.75 4.35 4.26 3g4fB1 LEU 383 HB2 0.07 0.03 0.08 -0.04 1.64 1.79 3g4fB1 LEU 383 HB3 -0.01 0.10 0.04 -0.04 1.64 1.73 3g4fB1 LEU 383 HG 0.08 -0.03 -0.04 -0.04 1.64 1.61 3g4fB1 LEU 383 HD13 -0.02 -0.01 -0.02 -0.04 0.93 0.83 3g4fB1 LEU 383 HD23 -0.06 -0.01 -0.03 -0.04 0.89 0.74 3g4fB1 VAL 384 H -0.17 0.41 -0.35 -0.55 8.24 7.58 3g4fB1 VAL 384 HA -0.30 -0.04 0.35 -0.75 4.13 3.39 3g4fB1 VAL 384 HB -0.47 0.17 0.20 -0.04 2.12 1.98 3g4fB1 VAL 384 HG13 -0.92 -0.03 -0.08 -0.04 0.97 -0.11 3g4fB1 VAL 384 HG23 -0.17 0.05 0.08 -0.04 0.95 0.86 3g4fB1 GLU 385 H -0.34 0.58 0.07 -0.55 8.60 8.36 3g4fB1 GLU 385 HA -0.52 -0.05 0.36 -0.75 4.29 3.33 3g4fB1 GLU 385 HB2 -0.17 0.01 0.11 -0.04 2.09 2.00 3g4fB1 GLU 385 HB3 -0.05 0.11 0.14 -0.04 1.99 2.14 3g4fB1 GLU 385 HG2 0.09 0.01 -0.09 -0.04 2.34 2.31 3g4fB1 GLU 385 HG3 0.12 -0.09 0.06 -0.04 2.34 2.40 3g4fB1 ALA 386 H -0.01 0.62 -0.23 -0.55 8.40 8.23 3g4fB1 ALA 386 HA 0.12 0.05 0.58 -0.75 4.34 4.33 3g4fB1 ALA 386 HB3 0.23 0.05 0.13 -0.04 1.41 1.78 3g4fB1 LYS 387 H 0.11 0.60 0.08 -0.55 8.42 8.66 3g4fB1 LYS 387 HA -0.37 -0.10 0.38 -0.75 4.32 3.48 3g4fB1 LYS 387 HB2 0.10 0.00 0.15 -0.04 1.87 2.09 3g4fB1 LYS 387 HB3 -0.24 0.19 0.13 -0.04 1.79 1.82 3g4fB1 LYS 387 HG2 -0.13 0.01 -0.19 -0.04 1.46 1.11 3g4fB1 LYS 387 HG3 -0.58 -0.07 0.08 -0.04 1.46 0.84 3g4fB1 LYS 387 HD2 -0.14 -0.05 -0.01 -0.04 1.69 1.45 3g4fB1 LYS 387 HD3 -0.02 0.01 0.00 -0.04 1.68 1.63 3g4fB1 LYS 387 HE2 -0.07 0.08 -0.09 -0.04 2.99 2.87 3g4fB1 LYS 387 HE3 -0.22 -0.04 -0.05 -0.04 2.99 2.64 3g4fB1 TRP 388 H 0.02 0.38 -0.72 -0.55 7.97 7.10 3g4fB1 TRP 388 HA 0.10 -0.01 0.48 -0.75 4.62 4.44 3g4fB1 TRP 388 HB2 0.09 0.24 0.20 -0.04 3.23 3.73 3g4fB1 TRP 388 HB3 0.18 -0.01 0.03 -0.04 3.23 3.38 3g4fB1 TRP 388 HD1 -0.21 -0.04 -0.22 -0.04 7.22 6.71 3g4fB1 TRP 388 HE1 -0.21 -0.08 -0.10 -0.04 10.20 9.77 3g4fB1 TRP 388 HE3 0.04 0.06 -0.00 -0.04 7.59 7.64 3g4fB1 TRP 388 HZ2 0.00 -0.06 -0.18 -0.04 7.44 7.16 3g4fB1 TRP 388 HZ3 -0.46 0.00 -0.06 -0.04 7.13 6.57 3g4fB1 TRP 388 HH2 -0.13 0.01 -0.20 -0.04 7.19 6.83 3g4fB1 THR 389 H 0.27 0.47 0.18 -0.55 8.28 8.66 3g4fB1 THR 389 HA 0.19 -0.03 0.41 -0.75 4.39 4.20 3g4fB1 THR 389 HB 0.12 -0.04 0.06 -0.04 4.32 4.42 3g4fB1 THR 389 HG23 0.19 0.01 -0.03 -0.04 1.22 1.35 3g4fB1 LEU 390 H 0.12 0.74 -0.06 -0.55 8.37 8.62 3g4fB1 LEU 390 HA 0.08 0.08 0.45 -0.75 4.35 4.21 3g4fB1 LEU 390 HB2 0.07 0.05 -0.02 -0.04 1.64 1.70 3g4fB1 LEU 390 HB3 0.08 -0.14 -0.03 -0.04 1.64 1.51 3g4fB1 LEU 390 HG 0.12 0.10 0.01 -0.04 1.64 1.83 3g4fB1 LEU 390 HD13 0.17 -0.01 -0.05 -0.04 0.93 1.00 3g4fB1 LEU 390 HD23 0.07 0.02 -0.02 -0.04 0.89 0.92 3g4fB1 GLN 391 H 0.05 0.47 -0.17 -0.55 8.47 8.27 3g4fB1 GLN 391 HA 0.03 0.09 0.76 -0.75 4.36 4.49 3g4fB1 GLN 391 HB2 0.02 0.24 0.20 -0.04 2.15 2.57 3g4fB1 GLN 391 HB3 0.03 -0.09 0.20 -0.04 2.02 2.12 3g4fB1 GLN 391 HG2 -0.08 -0.04 -0.05 -0.04 2.40 2.19 3g4fB1 GLN 391 HG3 -0.29 0.02 0.07 -0.04 2.39 2.15 3g4fB1 GLN 391 HE21 -0.12 -0.03 0.01 -0.04 6.97 6.79 3g4fB1 GLN 391 HE22 -0.14 -0.06 -0.01 -0.04 7.69 7.45 3g4fB1 ASN 392 H 0.10 0.22 -0.96 -0.55 8.53 7.35 3g4fB1 ASN 392 HA 0.11 0.06 0.29 -0.75 4.76 4.47 3g4fB1 ASN 392 HB2 0.06 0.05 -0.08 -0.04 2.88 2.87 3g4fB1 ASN 392 HB3 0.05 -0.04 -0.00 -0.04 2.79 2.76 3g4fB1 ASN 392 HD21 0.04 -0.06 0.04 -0.04 7.03 7.00 3g4fB1 ASN 392 HD22 0.04 0.00 0.03 -0.04 7.74 7.78 3g4fB1 TYR 393 H 0.26 0.35 -0.47 -0.55 8.29 7.88 3g4fB1 TYR 393 HA 0.01 -0.00 0.57 -0.75 4.56 4.38 3g4fB1 TYR 393 HB2 0.06 0.02 0.05 -0.04 3.06 3.15 3g4fB1 TYR 393 HB3 0.17 0.04 0.10 -0.04 2.98 3.25 3g4fB1 TYR 393 HD2 -0.19 -0.02 -0.18 -0.04 7.15 6.72 3g4fB1 TYR 393 HE2 -0.20 -0.13 -0.06 -0.04 6.85 6.42 3g4fB1 LYS 394 H -0.26 0.14 0.22 -0.55 8.42 7.96 3g4fB1 LYS 394 HA -0.16 0.12 0.61 -0.75 4.32 4.13 3g4fB1 LYS 394 HB2 -0.14 0.06 0.13 -0.04 1.87 1.88 3g4fB1 LYS 394 HB3 -0.24 -0.07 0.07 -0.04 1.79 1.51 3g4fB1 LYS 394 HG2 -0.10 -0.03 -0.01 -0.04 1.46 1.27 3g4fB1 LYS 394 HG3 -0.14 -0.02 -0.11 -0.04 1.46 1.14 3g4fB1 LYS 394 HD2 -0.07 -0.08 -0.00 -0.04 1.69 1.50 3g4fB1 LYS 394 HD3 -0.08 0.10 0.08 -0.04 1.68 1.73 3g4fB1 LYS 394 HE2 -0.04 0.08 -0.04 -0.04 2.99 2.95 3g4fB1 LYS 394 HE3 -0.04 -0.03 -0.01 -0.04 2.99 2.87 3g4fB1 PRO 395 HA -0.17 0.08 0.60 -0.51 4.44 4.44 3g4fB1 PRO 395 HB2 -0.67 -0.06 -0.05 -0.04 2.28 1.46 3g4fB1 PRO 395 HB3 -1.51 0.09 -0.04 -0.04 2.02 0.52 3g4fB1 PRO 395 HG2 -0.17 -0.04 0.08 -0.04 2.03 1.86 3g4fB1 PRO 395 HG3 -0.57 0.14 0.06 -0.04 2.03 1.62 3g4fB1 PRO 395 HD2 -0.16 0.01 0.14 -0.04 3.68 3.63 3g4fB1 PRO 395 HD3 -0.16 0.19 0.29 -0.04 3.65 3.93 3g4fB1 SER 396 H -0.07 0.17 0.13 -0.55 8.46 8.14 3g4fB1 SER 396 HA -0.03 0.10 0.39 -0.75 4.49 4.19 3g4fB1 SER 396 HB2 0.03 -0.07 0.12 -0.04 3.95 3.99 3g4fB1 SER 396 HB3 -0.00 0.13 0.16 -0.04 3.93 4.18 3g4fB1 PHE 397 H 0.14 0.17 0.20 -0.55 8.34 8.29 3g4fB1 PHE 397 HA -0.01 0.18 0.34 -0.75 4.62 4.38 3g4fB1 PHE 397 HB2 -0.03 0.05 0.14 -0.04 3.15 3.27 3g4fB1 PHE 397 HB3 -0.00 -0.03 0.12 -0.04 3.06 3.10 3g4fB1 PHE 397 HD2 0.05 -0.00 -0.07 -0.04 7.28 7.21 3g4fB1 PHE 397 HE2 0.20 0.03 -0.05 -0.04 7.38 7.51 3g4fB1 PHE 397 HZ 0.23 0.03 -0.03 -0.04 7.32 7.51 3g4fB1 GLU 398 H 0.05 0.00 -0.39 -0.55 8.60 7.72 3g4fB1 GLU 398 HA -0.32 0.17 0.45 -0.75 4.29 3.83 3g4fB1 GLU 398 HB2 -0.00 0.08 -0.00 -0.04 2.09 2.12 3g4fB1 GLU 398 HB3 0.07 0.02 -0.00 -0.04 1.99 2.04 3g4fB1 GLU 398 HG2 0.06 -0.06 0.00 -0.04 2.34 2.30 3g4fB1 GLU 398 HG3 0.03 0.00 -0.13 -0.04 2.34 2.21 3g4fB1 GLU 399 H 0.03 0.01 -0.17 -0.55 8.60 7.92 3g4fB1 GLU 399 HA 0.11 0.08 0.48 -0.75 4.29 4.22 3g4fB1 GLU 399 HB2 0.07 -0.12 0.09 -0.04 2.09 2.09 3g4fB1 GLU 399 HB3 0.04 0.09 -0.05 -0.04 1.99 2.03 3g4fB1 GLU 399 HG2 0.31 0.05 -0.01 -0.04 2.34 2.65 3g4fB1 GLU 399 HG3 0.14 -0.01 0.04 -0.04 2.34 2.47 3g4fB1 PHE 400 H 0.01 0.64 -0.26 -0.55 8.34 8.18 3g4fB1 PHE 400 HA 0.11 0.02 0.32 -0.75 4.62 4.31 3g4fB1 PHE 400 HB2 -0.29 0.08 0.04 -0.04 3.15 2.94 3g4fB1 PHE 400 HB3 -0.14 0.17 0.07 -0.04 3.06 3.11 3g4fB1 PHE 400 HD2 -0.06 0.06 -0.32 -0.04 7.28 6.91 3g4fB1 PHE 400 HE2 0.15 0.01 -0.12 -0.04 7.38 7.38 3g4fB1 PHE 400 HZ 0.19 -0.04 -0.03 -0.04 7.32 7.39 3g4fB1 LYS 401 H -0.11 0.12 -0.44 -0.55 8.42 7.44 3g4fB1 LYS 401 HA 0.02 -0.01 0.34 -0.75 4.32 3.91 3g4fB1 LYS 401 HB2 -0.90 0.17 0.19 -0.04 1.87 1.28 3g4fB1 LYS 401 HB3 -0.21 0.07 0.15 -0.04 1.79 1.76 3g4fB1 LYS 401 HG2 -0.07 0.00 0.09 -0.04 1.46 1.44 3g4fB1 LYS 401 HG3 -0.27 -0.02 0.04 -0.04 1.46 1.17 3g4fB1 LYS 401 HD2 0.06 -0.05 -0.04 -0.04 1.69 1.62 3g4fB1 LYS 401 HD3 -0.04 -0.01 -0.02 -0.04 1.68 1.57 3g4fB1 LYS 401 HE2 0.04 0.02 -0.01 -0.04 2.99 3.00 3g4fB1 LYS 401 HE3 0.18 -0.01 -0.01 -0.04 2.99 3.11 3g4fB1 ALA 402 H 0.04 0.46 -0.42 -0.55 8.40 7.94 3g4fB1 ALA 402 HA -0.02 0.17 0.93 -0.75 4.34 4.67 3g4fB1 ALA 402 HB3 0.01 -0.01 0.06 -0.04 1.41 1.44 3g4fB1 ASN 403 H 0.08 0.37 0.06 -0.55 8.53 8.49 3g4fB1 ASN 403 HA -0.07 0.15 0.68 -0.75 4.76 4.76 3g4fB1 ASN 403 HB2 0.06 0.05 0.04 -0.04 2.88 2.99 3g4fB1 ASN 403 HB3 -0.27 0.01 0.12 -0.04 2.79 2.60 3g4fB1 ASN 403 HD21 -0.05 -0.02 -0.03 -0.04 7.03 6.89 3g4fB1 ASN 403 HD22 -0.13 0.02 0.04 -0.04 7.74 7.63 3g4fB1 ALA 404 H -0.08 0.22 -0.19 -0.55 8.40 7.80 3g4fB1 ALA 404 HA -0.17 0.10 0.38 -0.75 4.34 3.89 3g4fB1 ALA 404 HB3 -0.33 0.02 0.04 -0.04 1.41 1.10 3g4fB1 LEU 405 H -0.05 0.14 -0.19 -0.55 8.37 7.73 3g4fB1 LEU 405 HA -0.05 0.09 0.48 -0.75 4.35 4.11 3g4fB1 LEU 405 HB2 -0.07 0.10 0.06 -0.04 1.64 1.69 3g4fB1 LEU 405 HB3 -0.10 -0.04 -0.06 -0.04 1.64 1.40 3g4fB1 LEU 405 HG 0.01 -0.03 -0.02 -0.04 1.64 1.56 3g4fB1 LEU 405 HD13 -0.08 0.02 0.02 -0.04 0.93 0.85 3g4fB1 LEU 405 HD23 -0.14 -0.01 -0.07 -0.04 0.89 0.63 3g4fB1 PRO 406 HA -0.11 -0.03 0.41 -0.51 4.44 4.20 3g4fB1 PRO 406 HB2 -0.14 0.11 0.04 -0.04 2.28 2.24 3g4fB1 PRO 406 HB3 -0.13 0.01 0.04 -0.04 2.02 1.91 3g4fB1 PRO 406 HG2 -0.10 0.08 0.10 -0.04 2.03 2.07 3g4fB1 PRO 406 HG3 -0.09 0.01 0.07 -0.04 2.03 1.98 3g4fB1 PRO 406 HD2 -0.09 -0.04 -0.52 -0.04 3.68 3.00 3g4fB1 PRO 406 HD3 -0.08 0.12 0.04 -0.04 3.65 3.69 3g4fB1 THR 407 H -0.11 0.31 -0.46 -0.55 8.28 7.47 3g4fB1 THR 407 HA -0.21 -0.00 0.11 -0.75 4.39 3.53 3g4fB1 THR 407 HB 0.09 -0.01 0.08 -0.04 4.32 4.44 3g4fB1 THR 407 HG23 -0.11 0.02 -0.02 -0.04 1.22 1.07 3g4fB1 CYS 408 H -0.10 0.42 -0.77 -0.55 8.50 7.50 3g4fB1 CYS 408 HA -0.12 0.09 0.51 -0.75 4.58 4.30 3g4fB1 CYS 408 HB2 -0.16 0.21 0.21 -0.04 2.97 3.19 3g4fB1 CYS 408 HB3 -0.15 -0.29 0.18 -0.04 2.97 2.67 3g4fB1 GLY 409 H -0.08 0.38 0.11 -0.55 8.43 8.29 3g4fB1 GLY 409 HA2 -0.06 -0.01 0.31 -0.51 4.01 3.74 3g4fB1 GLY 409 HA3 0.00 0.25 0.62 -0.51 4.01 4.38 3g4fB1 TYR 410 H 0.05 0.16 -0.10 -0.55 8.29 7.85 3g4fB1 TYR 410 HA -0.14 0.16 0.57 -0.75 4.56 4.39 3g4fB1 TYR 410 HB2 -0.14 0.02 0.03 -0.04 3.06 2.93 3g4fB1 TYR 410 HB3 -0.15 0.02 -0.11 -0.04 2.98 2.70 3g4fB1 TYR 410 HD2 -0.16 -0.02 -0.34 -0.04 7.15 6.58 3g4fB1 TYR 410 HE2 -0.19 0.05 -0.25 -0.04 6.85 6.42 3g4fB1 ALA 411 H -0.03 0.14 -0.02 -0.55 8.40 7.94 3g4fB1 ALA 411 HA -0.11 0.10 0.60 -0.75 4.34 4.18 3g4fB1 ALA 411 HB3 -0.10 0.05 0.05 -0.04 1.41 1.37 3g4fB1 MET 412 H -0.06 0.03 -0.43 -0.55 8.47 7.47 3g4fB1 MET 412 HA -0.05 0.04 0.28 -0.75 4.52 4.04 3g4fB1 MET 412 HB2 -0.05 0.03 -0.06 -0.04 2.15 2.03 3g4fB1 MET 412 HB3 -0.03 0.19 0.03 -0.04 2.03 2.18 3g4fB1 MET 412 HG2 0.03 -0.04 -0.08 -0.04 2.63 2.50 3g4fB1 MET 412 HG3 0.02 0.01 -0.12 -0.04 2.56 2.43 3g4fB1 MET 412 HE3 0.07 0.02 -0.06 -0.04 2.10 2.09 3g4fB1 LEU 413 H -0.11 0.23 -0.31 -0.55 8.37 7.64 3g4fB1 LEU 413 HA -0.13 0.10 0.59 -0.75 4.35 4.15 3g4fB1 LEU 413 HB2 -0.30 0.02 0.09 -0.04 1.64 1.41 3g4fB1 LEU 413 HB3 -0.26 -0.01 -0.04 -0.04 1.64 1.30 3g4fB1 LEU 413 HG -0.06 0.17 0.00 -0.04 1.64 1.72 3g4fB1 LEU 413 HD13 -0.16 -0.01 -0.07 -0.04 0.93 0.65 3g4fB1 LEU 413 HD23 -0.04 -0.01 -0.07 -0.04 0.89 0.73 3g4fB1 ALA 414 H -0.26 0.49 -0.10 -0.55 8.40 7.99 3g4fB1 ALA 414 HA -0.45 0.07 0.38 -0.75 4.34 3.58 3g4fB1 ALA 414 HB3 -0.24 0.02 0.07 -0.04 1.41 1.22 3g4fB1 ILE 415 H -0.29 0.53 -0.18 -0.55 8.25 7.76 3g4fB1 ILE 415 HA -0.63 -0.01 0.20 -0.75 4.18 2.99 3g4fB1 ILE 415 HB -0.04 0.10 0.01 -0.04 1.89 1.92 3g4fB1 ILE 415 HG12 0.03 -0.10 -0.05 -0.04 1.49 1.33 3g4fB1 ILE 415 HG13 -0.11 0.15 0.08 -0.04 1.21 1.29 3g4fB1 ILE 415 HG23 0.32 -0.02 -0.29 -0.04 0.93 0.90 3g4fB1 ILE 415 HD13 0.04 0.02 -0.16 -0.04 0.88 0.74 3g4fB1 THR 416 H -0.16 0.38 -0.40 -0.55 8.28 7.56 3g4fB1 THR 416 HA 0.04 -0.02 0.38 -0.75 4.39 4.03 3g4fB1 THR 416 HB -0.07 0.08 0.12 -0.04 4.32 4.40 3g4fB1 THR 416 HG23 -0.02 -0.03 -0.05 -0.04 1.22 1.07 3g4fB1 SER 417 H -0.34 0.51 -0.45 -0.55 8.46 7.63 3g4fB1 SER 417 HA -0.04 0.01 0.42 -0.75 4.49 4.13 3g4fB1 SER 417 HB2 -0.51 -0.09 0.03 -0.04 3.95 3.33 3g4fB1 SER 417 HB3 -0.36 0.19 0.11 -0.04 3.93 3.83 3g4fB1 PHE 418 H -0.36 0.41 -0.33 -0.55 8.34 7.51 3g4fB1 PHE 418 HA -0.00 0.04 0.51 -0.75 4.62 4.41 3g4fB1 PHE 418 HB2 -0.11 0.10 -0.01 -0.04 3.15 3.08 3g4fB1 PHE 418 HB3 -0.15 -0.12 0.00 -0.04 3.06 2.75 3g4fB1 PHE 418 HD2 -0.42 -0.02 -0.11 -0.04 7.28 6.69 3g4fB1 PHE 418 HE2 -0.09 0.01 -0.07 -0.04 7.38 7.19 3g4fB1 PHE 418 HZ 0.07 -0.05 -0.13 -0.04 7.32 7.17 3g4fB1 VAL 419 H 0.17 0.30 -0.42 -0.55 8.24 7.74 3g4fB1 VAL 419 HA 0.21 -0.04 0.19 -0.75 4.13 3.74 3g4fB1 VAL 419 HB 0.06 0.15 0.09 -0.04 2.12 2.38 3g4fB1 VAL 419 HG13 0.00 -0.03 -0.18 -0.04 0.97 0.72 3g4fB1 VAL 419 HG23 0.12 -0.01 0.01 -0.04 0.95 1.02 3g4fB1 GLY 420 H 0.10 0.17 -0.26 -0.55 8.43 7.89 3g4fB1 GLY 420 HA2 0.04 0.11 0.47 -0.51 4.01 4.12 3g4fB1 GLY 420 HA3 0.04 -0.09 0.16 -0.51 4.01 3.61 3g4fB1 MET 421 H 0.16 0.51 -0.47 -0.55 8.47 8.12 3g4fB1 MET 421 HA 0.21 0.03 0.54 -0.75 4.52 4.55 3g4fB1 MET 421 HB2 0.16 0.17 0.10 -0.04 2.15 2.54 3g4fB1 MET 421 HB3 0.17 -0.24 0.08 -0.04 2.03 2.00 3g4fB1 MET 421 HG2 0.27 -0.08 -0.03 -0.04 2.63 2.74 3g4fB1 MET 421 HG3 0.28 0.30 0.07 -0.04 2.56 3.16 3g4fB1 MET 421 HE3 0.10 -0.04 -0.12 -0.04 2.10 2.00 3g4fB1 GLY 422 H 0.09 -0.01 0.12 -0.55 8.43 8.07 3g4fB1 GLY 422 HA2 -0.03 0.20 0.31 -0.51 4.01 3.97 3g4fB1 GLY 422 HA3 -0.03 -0.08 0.42 -0.51 4.01 3.81 3g4fB1 ASP 423 H -0.04 0.12 0.16 -0.55 8.40 8.09 3g4fB1 ASP 423 HA 0.00 0.25 0.50 -0.75 4.63 4.63 3g4fB1 ASP 423 HB2 -0.03 -0.06 0.09 -0.04 2.71 2.66 3g4fB1 ASP 423 HB3 -0.02 0.02 0.14 -0.04 2.70 2.81 3g4fB1 ILE 424 H -0.02 -0.07 -0.51 -0.55 8.25 7.10 3g4fB1 ILE 424 HA -0.06 0.07 0.44 -0.75 4.18 3.87 3g4fB1 ILE 424 HB -0.03 -0.04 0.04 -0.04 1.89 1.81 3g4fB1 ILE 424 HG12 -0.08 -0.11 -0.04 -0.04 1.49 1.23 3g4fB1 ILE 424 HG13 -0.13 0.03 -0.00 -0.04 1.21 1.07 3g4fB1 ILE 424 HG23 -0.03 -0.01 -0.22 -0.04 0.93 0.62 3g4fB1 ILE 424 HD13 -0.08 0.01 0.04 -0.04 0.88 0.82 3g4fB1 VAL 425 H -0.02 0.35 -0.33 -0.55 8.24 7.68 3g4fB1 VAL 425 HA -0.21 0.01 0.63 -0.75 4.13 3.81 3g4fB1 VAL 425 HB 0.04 0.29 -0.03 -0.04 2.12 2.39 3g4fB1 VAL 425 HG13 0.12 -0.03 -0.27 -0.04 0.97 0.75 3g4fB1 VAL 425 HG23 -0.17 -0.02 -0.04 -0.04 0.95 0.67 3g4fB1 THR 426 H -0.06 0.18 0.17 -0.55 8.28 8.02 3g4fB1 THR 426 HA 0.10 0.26 0.75 -0.75 4.39 4.75 3g4fB1 THR 426 HB -0.08 0.11 -0.27 -0.04 4.32 4.03 3g4fB1 THR 426 HG23 -0.08 -0.14 -0.11 -0.04 1.22 0.86 3g4fB1 PRO 427 HA 0.06 0.06 0.40 -0.51 4.44 4.45 3g4fB1 PRO 427 HB2 -0.14 0.03 0.04 -0.04 2.28 2.18 3g4fB1 PRO 427 HB3 -0.29 0.05 0.09 -0.04 2.02 1.83 3g4fB1 PRO 427 HG2 -0.27 0.08 0.11 -0.04 2.03 1.91 3g4fB1 PRO 427 HG3 -0.98 0.05 0.10 -0.04 2.03 1.16 3g4fB1 PRO 427 HD2 -0.08 0.14 0.23 -0.04 3.68 3.93 3g4fB1 PRO 427 HD3 -0.06 0.21 0.17 -0.04 3.65 3.92 3g4fB1 GLU 428 H -0.05 0.15 -0.28 -0.55 8.60 7.87 3g4fB1 GLU 428 HA -0.01 0.06 0.43 -0.75 4.29 4.02 3g4fB1 GLU 428 HB2 -0.08 0.02 0.01 -0.04 2.09 2.00 3g4fB1 GLU 428 HB3 -0.05 0.06 0.02 -0.04 1.99 1.97 3g4fB1 GLU 428 HG2 -0.05 0.06 0.01 -0.04 2.34 2.32 3g4fB1 GLU 428 HG3 -0.03 0.02 0.02 -0.04 2.34 2.31 3g4fB1 THR 429 H -0.10 0.31 -0.18 -0.55 8.28 7.76 3g4fB1 THR 429 HA -0.21 0.06 0.52 -0.75 4.39 4.01 3g4fB1 THR 429 HB -0.51 0.05 0.11 -0.04 4.32 3.92 3g4fB1 THR 429 HG23 -0.79 0.00 -0.02 -0.04 1.22 0.37 3g4fB1 PHE 430 H 0.01 0.33 -0.18 -0.55 8.34 7.95 3g4fB1 PHE 430 HA -0.06 0.04 0.31 -0.75 4.62 4.16 3g4fB1 PHE 430 HB2 -0.89 0.10 0.10 -0.04 3.15 2.42 3g4fB1 PHE 430 HB3 -1.66 -0.01 -0.02 -0.04 3.06 1.33 3g4fB1 PHE 430 HD2 0.02 0.00 -0.07 -0.04 7.28 7.19 3g4fB1 PHE 430 HE2 0.14 0.10 -0.11 -0.04 7.38 7.48 3g4fB1 PHE 430 HZ 0.14 0.04 -0.19 -0.04 7.32 7.28 3g4fB1 LYS 431 H -0.01 0.35 -0.10 -0.55 8.42 8.11 3g4fB1 LYS 431 HA 0.10 0.04 0.36 -0.75 4.32 4.06 3g4fB1 LYS 431 HB2 0.04 0.01 0.15 -0.04 1.87 2.02 3g4fB1 LYS 431 HB3 0.07 0.05 -0.02 -0.04 1.79 1.85 3g4fB1 LYS 431 HG2 0.06 0.00 -0.02 -0.04 1.46 1.46 3g4fB1 LYS 431 HG3 0.10 0.01 0.03 -0.04 1.46 1.57 3g4fB1 LYS 431 HD2 0.08 -0.00 -0.02 -0.04 1.69 1.71 3g4fB1 LYS 431 HD3 0.14 -0.00 -0.03 -0.04 1.68 1.75 3g4fB1 LYS 431 HE2 0.03 -0.03 -0.08 -0.04 2.99 2.87 3g4fB1 LYS 431 HE3 0.02 -0.01 -0.14 -0.04 2.99 2.82 3g4fB1 TRP 432 H 0.20 0.53 -0.28 -0.55 7.97 7.86 3g4fB1 TRP 432 HA -0.05 0.02 0.40 -0.75 4.62 4.24 3g4fB1 TRP 432 HB2 -0.10 0.00 0.11 -0.04 3.23 3.20 3g4fB1 TRP 432 HB3 -0.14 0.19 0.22 -0.04 3.23 3.47 3g4fB1 TRP 432 HD1 -0.08 0.02 0.01 -0.04 7.22 7.13 3g4fB1 TRP 432 HE1 -0.09 -0.06 -0.00 -0.04 10.20 10.00 3g4fB1 TRP 432 HE3 -0.17 0.19 0.01 -0.04 7.59 7.58 3g4fB1 TRP 432 HZ2 -0.13 -0.08 -0.03 -0.04 7.44 7.16 3g4fB1 TRP 432 HZ3 -0.04 0.03 -0.10 -0.04 7.13 6.97 3g4fB1 TRP 432 HH2 -0.11 0.00 -0.11 -0.04 7.19 6.93 3g4fB1 ALA 433 H 0.15 0.50 -0.10 -0.55 8.40 8.41 3g4fB1 ALA 433 HA -0.68 -0.03 0.34 -0.75 4.34 3.23 3g4fB1 ALA 433 HB3 0.13 0.00 0.07 -0.04 1.41 1.57 3g4fB1 ALA 434 H -0.02 0.45 -0.43 -0.55 8.40 7.85 3g4fB1 ALA 434 HA -0.02 0.07 0.56 -0.75 4.34 4.19 3g4fB1 ALA 434 HB3 0.12 0.00 0.07 -0.04 1.41 1.56 3g4fB1 SER 435 H -0.19 0.28 -0.47 -0.55 8.46 7.54 3g4fB1 SER 435 HA -0.07 0.12 0.68 -0.75 4.49 4.47 3g4fB1 SER 435 HB2 -0.07 -0.08 0.08 -0.04 3.95 3.85 3g4fB1 SER 435 HB3 -0.06 0.14 0.05 -0.04 3.93 4.02 3g4fB1 ASP 436 H -0.27 0.12 -0.20 -0.55 8.40 7.50 3g4fB1 ASP 436 HA -0.25 0.02 0.27 -0.75 4.63 3.91 3g4fB1 ASP 436 HB2 -0.13 -0.00 -0.39 -0.04 2.71 2.15 3g4fB1 ASP 436 HB3 -0.13 0.15 0.21 -0.04 2.70 2.89 3g4fB1 PRO 437 HA -0.30 0.12 0.30 -0.51 4.44 4.06 3g4fB1 PRO 437 HB2 -0.67 -0.21 -0.04 -0.04 2.28 1.32 3g4fB1 PRO 437 HB3 -0.88 0.07 0.07 -0.04 2.02 1.24 3g4fB1 PRO 437 HG2 -2.07 0.00 -0.03 -0.04 2.03 -0.11 3g4fB1 PRO 437 HG3 -1.78 0.36 -0.06 -0.04 2.03 0.51 3g4fB1 PRO 437 HD2 -0.53 0.05 0.15 -0.04 3.68 3.31 3g4fB1 PRO 437 HD3 -0.53 -0.03 0.25 -0.04 3.65 3.30 3g4fB1 LYS 438 H -0.06 0.19 0.19 -0.55 8.42 8.18 3g4fB1 LYS 438 HA -0.09 0.12 0.35 -0.75 4.32 3.95 3g4fB1 LYS 438 HB2 0.00 0.01 0.15 -0.04 1.87 1.99 3g4fB1 LYS 438 HB3 -0.02 0.04 0.06 -0.04 1.79 1.83 3g4fB1 LYS 438 HG2 -0.01 0.04 0.06 -0.04 1.46 1.51 3g4fB1 LYS 438 HG3 -0.04 0.04 0.08 -0.04 1.46 1.50 3g4fB1 LYS 438 HD2 0.03 0.01 0.11 -0.04 1.69 1.79 3g4fB1 LYS 438 HD3 0.01 0.05 0.06 -0.04 1.68 1.75 3g4fB1 LYS 438 HE2 -0.01 0.08 0.05 -0.04 2.99 3.06 3g4fB1 LYS 438 HE3 -0.06 -0.03 0.13 -0.04 2.99 2.99 3g4fB1 ILE 439 H -0.00 0.09 -0.12 -0.55 8.25 7.67 3g4fB1 ILE 439 HA -0.05 0.14 0.36 -0.75 4.18 3.87 3g4fB1 ILE 439 HB 0.00 0.05 0.10 -0.04 1.89 2.00 3g4fB1 ILE 439 HG12 -0.03 -0.06 -0.02 -0.04 1.49 1.34 3g4fB1 ILE 439 HG13 -0.03 0.04 0.08 -0.04 1.21 1.27 3g4fB1 ILE 439 HG23 0.15 -0.01 -0.12 -0.04 0.93 0.91 3g4fB1 ILE 439 HD13 -0.11 0.02 -0.02 -0.04 0.88 0.73 3g4fB1 ILE 440 H -0.19 0.15 -0.40 -0.55 8.25 7.25 3g4fB1 ILE 440 HA -0.12 0.12 0.67 -0.75 4.18 4.11 3g4fB1 ILE 440 HB -0.30 0.10 0.03 -0.04 1.89 1.69 3g4fB1 ILE 440 HG12 -0.12 0.02 -0.01 -0.04 1.49 1.34 3g4fB1 ILE 440 HG13 -0.20 -0.08 -0.08 -0.04 1.21 0.81 3g4fB1 ILE 440 HG23 -0.15 0.01 -0.14 -0.04 0.93 0.61 3g4fB1 ILE 440 HD13 -0.26 0.01 0.05 -0.04 0.88 0.64 3g4fB1 GLN 441 H -0.15 0.46 -0.13 -0.55 8.47 8.10 3g4fB1 GLN 441 HA -0.14 0.05 0.48 -0.75 4.36 4.00 3g4fB1 GLN 441 HB2 -0.12 0.04 0.09 -0.04 2.15 2.12 3g4fB1 GLN 441 HB3 -0.13 -0.04 -0.02 -0.04 2.02 1.80 3g4fB1 GLN 441 HG2 -0.13 -0.05 -0.03 -0.04 2.40 2.15 3g4fB1 GLN 441 HG3 -0.15 0.17 -0.14 -0.04 2.39 2.23 3g4fB1 GLN 441 HE21 -0.08 -0.08 0.02 -0.04 6.97 6.78 3g4fB1 GLN 441 HE22 -0.11 0.20 0.07 -0.04 7.69 7.80 3g4fB1 ALA 442 H -0.12 0.70 -0.03 -0.55 8.40 8.40 3g4fB1 ALA 442 HA -0.17 -0.01 0.47 -0.75 4.34 3.89 3g4fB1 ALA 442 HB3 -0.14 0.06 0.09 -0.04 1.41 1.38 3g4fB1 SER 443 H -0.15 0.49 -0.14 -0.55 8.46 8.11 3g4fB1 SER 443 HA -0.26 0.01 0.20 -0.75 4.49 3.69 3g4fB1 SER 443 HB2 -0.02 -0.03 0.08 -0.04 3.95 3.93 3g4fB1 SER 443 HB3 -0.13 0.09 0.11 -0.04 3.93 3.96 3g4fB1 THR 444 H -0.13 0.27 -0.79 -0.55 8.28 7.08 3g4fB1 THR 444 HA -0.18 -0.06 0.45 -0.75 4.39 3.85 3g4fB1 THR 444 HB -0.14 0.16 0.21 -0.04 4.32 4.51 3g4fB1 THR 444 HG23 -0.15 -0.02 -0.12 -0.04 1.22 0.89 3g4fB1 ILE 445 H -0.24 0.66 0.05 -0.55 8.25 8.18 3g4fB1 ILE 445 HA -0.44 -0.02 0.51 -0.75 4.18 3.48 3g4fB1 ILE 445 HB -0.32 0.07 0.19 -0.04 1.89 1.79 3g4fB1 ILE 445 HG12 -0.24 0.38 0.11 -0.04 1.49 1.70 3g4fB1 ILE 445 HG13 -0.27 -0.07 0.01 -0.04 1.21 0.84 3g4fB1 ILE 445 HG23 -0.84 -0.02 -0.13 -0.04 0.93 -0.11 3g4fB1 ILE 445 HD13 -0.34 -0.03 -0.01 -0.04 0.88 0.46 3g4fB1 ILE 446 H -0.26 0.50 -0.06 -0.55 8.25 7.88 3g4fB1 ILE 446 HA -0.08 -0.05 0.33 -0.75 4.18 3.63 3g4fB1 ILE 446 HB -0.24 0.11 0.12 -0.04 1.89 1.85 3g4fB1 ILE 446 HG12 -0.25 0.00 0.04 -0.04 1.49 1.24 3g4fB1 ILE 446 HG13 -0.36 0.11 -0.02 -0.04 1.21 0.90 3g4fB1 ILE 446 HG23 0.10 0.00 -0.10 -0.04 0.93 0.89 3g4fB1 ILE 446 HD13 -1.44 -0.01 -0.20 -0.04 0.88 -0.81 3g4fB1 CYS 447 H -0.27 0.50 -0.20 -0.55 8.50 7.98 3g4fB1 CYS 447 HA -0.28 0.01 0.47 -0.75 4.58 4.03 3g4fB1 CYS 447 HB2 -1.12 0.00 0.08 -0.04 2.97 1.89 3g4fB1 CYS 447 HB3 -0.73 0.08 0.19 -0.04 2.97 2.47 3g4fB1 ARG 448 H -0.20 0.52 0.01 -0.55 8.46 8.23 3g4fB1 ARG 448 HA -0.03 0.02 0.39 -0.75 4.34 3.97 3g4fB1 ARG 448 HB2 -0.05 0.08 0.18 -0.04 1.90 2.06 3g4fB1 ARG 448 HB3 0.09 -0.01 0.14 -0.04 1.80 1.98 3g4fB1 ARG 448 HG2 0.13 0.01 -0.17 -0.04 1.67 1.59 3g4fB1 ARG 448 HG3 0.29 -0.10 -0.19 -0.04 1.67 1.64 3g4fB1 ARG 448 HD2 0.11 -0.10 0.13 -0.04 3.22 3.31 3g4fB1 ARG 448 HD3 0.02 0.05 0.03 -0.04 3.22 3.27 3g4fB1 PHE 449 H 0.17 0.65 -0.07 -0.55 8.34 8.53 3g4fB1 PHE 449 HA 0.14 -0.04 0.42 -0.75 4.62 4.38 3g4fB1 PHE 449 HB2 0.02 0.10 0.07 -0.04 3.15 3.30 3g4fB1 PHE 449 HB3 0.12 -0.03 -0.05 -0.04 3.06 3.06 3g4fB1 PHE 449 HD2 -0.06 0.07 -0.05 -0.04 7.28 7.20 3g4fB1 PHE 449 HE2 -0.05 -0.03 -0.04 -0.04 7.38 7.22 3g4fB1 PHE 449 HZ -0.26 -0.01 -0.02 -0.04 7.32 6.99 3g4fB1 MET 450 H 0.16 0.50 -0.02 -0.55 8.47 8.57 3g4fB1 MET 450 HA 0.19 -0.02 0.44 -0.75 4.52 4.37 3g4fB1 MET 450 HB2 0.06 0.13 0.19 -0.04 2.15 2.49 3g4fB1 MET 450 HB3 0.16 0.14 0.04 -0.04 2.03 2.33 3g4fB1 MET 450 HG2 0.19 -0.07 0.04 -0.04 2.63 2.75 3g4fB1 MET 450 HG3 0.17 0.03 0.12 -0.04 2.56 2.85 3g4fB1 MET 450 HE3 0.17 0.03 -0.10 -0.04 2.10 2.15 3g4fB1 ASP 451 H 0.02 0.60 -0.15 -0.55 8.40 8.33 3g4fB1 ASP 451 HA 0.19 0.01 0.43 -0.75 4.63 4.50 3g4fB1 ASP 451 HB2 -0.17 0.13 0.16 -0.04 2.71 2.80 3g4fB1 ASP 451 HB3 0.04 0.06 0.21 -0.04 2.70 2.97 3g4fB1 ASP 452 H 0.18 0.62 0.03 -0.55 8.40 8.68 3g4fB1 ASP 452 HA 0.18 0.02 0.36 -0.75 4.63 4.43 3g4fB1 ASP 452 HB2 0.31 0.15 0.16 -0.04 2.71 3.30 3g4fB1 ASP 452 HB3 0.25 -0.28 0.06 -0.04 2.70 2.69 3g4fB1 VAL 453 H 0.19 0.66 -0.29 -0.55 8.24 8.24 3g4fB1 VAL 453 HA -0.01 -0.07 0.50 -0.75 4.13 3.80 3g4fB1 VAL 453 HB 0.11 0.23 0.13 -0.04 2.12 2.55 3g4fB1 VAL 453 HG13 -0.26 -0.02 -0.08 -0.04 0.97 0.57 3g4fB1 VAL 453 HG23 0.14 -0.03 -0.00 -0.04 0.95 1.02 3g4fB1 ALA 454 H 0.15 0.58 -0.13 -0.55 8.40 8.44 3g4fB1 ALA 454 HA 0.22 0.02 0.53 -0.75 4.34 4.35 3g4fB1 ALA 454 HB3 0.22 0.04 0.01 -0.04 1.41 1.64 3g4fB1 GLU 455 H 0.16 0.72 0.13 -0.55 8.60 9.06 3g4fB1 GLU 455 HA 0.09 0.02 0.53 -0.75 4.29 4.18 3g4fB1 GLU 455 HB2 0.15 0.00 0.11 -0.04 2.09 2.31 3g4fB1 GLU 455 HB3 0.11 0.01 0.02 -0.04 1.99 2.09 3g4fB1 GLU 455 HG2 0.10 -0.02 0.06 -0.04 2.34 2.44 3g4fB1 GLU 455 HG3 0.15 0.04 -0.01 -0.04 2.34 2.48 3g4fB1 HIS 456 H 0.16 0.24 -0.52 -0.55 8.41 7.74 3g4fB1 HIS 456 HA 0.05 0.15 0.59 -0.75 4.63 4.67 3g4fB1 HIS 456 HB2 0.06 -0.00 0.06 -0.04 3.26 3.35 3g4fB1 HIS 456 HB3 0.12 0.02 0.09 -0.04 3.20 3.39 3g4fB1 HIS 456 HD2 0.03 -0.09 -0.09 -0.04 6.97 6.77 3g4fB1 HIS 456 HE1 -0.02 -0.07 -0.05 -0.04 7.75 7.56 3g4fB1 LYS 457 H -0.10 0.62 0.06 -0.55 8.42 8.45 3g4fB1 LYS 457 HA -0.14 -0.06 0.38 -0.75 4.32 3.76 3g4fB1 LYS 457 HB2 -0.89 0.01 0.18 -0.04 1.87 1.13 3g4fB1 LYS 457 HB3 -0.69 0.06 0.07 -0.04 1.79 1.18 3g4fB1 LYS 457 HG2 -1.34 -0.01 0.03 -0.04 1.46 0.10 3g4fB1 LYS 457 HG3 -0.50 -0.10 0.09 -0.04 1.46 0.90 3g4fB1 LYS 457 HD2 -0.37 0.07 -0.04 -0.04 1.69 1.31 3g4fB1 LYS 457 HD3 -0.32 -0.05 -0.00 -0.04 1.68 1.27 3g4fB1 LYS 457 HE2 -0.43 -0.09 0.01 -0.04 2.99 2.43 3g4fB1 LYS 457 HE3 -0.93 0.05 0.01 -0.04 2.99 2.09 3g4fB1 PHE 458 H 0.02 0.24 -0.79 -0.55 8.34 7.26 3g4fB1 PHE 458 HA -0.01 0.13 0.68 -0.75 4.62 4.66 3g4fB1 PHE 458 HB2 -0.03 0.17 -0.02 -0.04 3.15 3.23 3g4fB1 PHE 458 HB3 -0.03 -0.09 0.02 -0.04 3.06 2.92 3g4fB1 PHE 458 HD2 -0.02 0.04 -0.05 -0.04 7.28 7.21 3g4fB1 PHE 458 HE2 -0.02 -0.01 -0.12 -0.04 7.38 7.19 3g4fB1 PHE 458 HZ -0.02 0.03 -0.05 -0.04 7.32 7.24 3g4fB1 ASP 465 HA 0.09 -0.13 0.20 -0.75 4.63 4.03 3g4fB1 ASP 465 HB2 0.09 0.05 0.03 -0.04 2.71 2.84 3g4fB1 ASP 465 HB3 0.12 -0.04 -0.01 -0.04 2.70 2.72 3g4fB1 CYS 466 H 0.14 0.07 0.05 -0.55 8.50 8.21 3g4fB1 CYS 466 HA 0.19 -0.09 0.34 -0.75 4.58 4.26 3g4fB1 CYS 466 HB2 0.25 0.08 -0.04 -0.04 2.97 3.22 3g4fB1 CYS 466 HB3 0.36 -0.03 0.09 -0.04 2.97 3.35 3g4fB1 SER 467 H 0.14 0.06 -0.01 -0.55 8.46 8.11 3g4fB1 SER 467 HA 0.21 0.34 0.97 -0.75 4.49 5.25 3g4fB1 SER 467 HB2 0.18 0.26 -0.03 -0.04 3.95 4.31 3g4fB1 SER 467 HB3 0.17 -0.10 0.08 -0.04 3.93 4.04 3g4fB1 ALA 468 H 0.28 0.32 0.10 -0.55 8.40 8.56 3g4fB1 ALA 468 HA -0.24 0.06 0.44 -0.75 4.34 3.85 3g4fB1 ALA 468 HB3 0.47 0.05 0.04 -0.04 1.41 1.93 3g4fB1 ILE 469 H 0.02 0.16 -0.23 -0.55 8.25 7.65 3g4fB1 ILE 469 HA -0.68 0.10 0.45 -0.75 4.18 3.30 3g4fB1 ILE 469 HB -0.22 0.03 -0.02 -0.04 1.89 1.64 3g4fB1 ILE 469 HG12 -0.20 -0.01 -0.24 -0.04 1.49 1.00 3g4fB1 ILE 469 HG13 -0.08 0.07 -0.07 -0.04 1.21 1.09 3g4fB1 ILE 469 HG23 -0.67 0.00 -0.19 -0.04 0.93 0.03 3g4fB1 ILE 469 HD13 -1.25 -0.01 -0.19 -0.04 0.88 -0.62 3g4fB1 GLU 470 H -0.01 0.14 -0.41 -0.55 8.60 7.77 3g4fB1 GLU 470 HA -0.07 0.09 0.47 -0.75 4.29 4.03 3g4fB1 GLU 470 HB2 0.04 0.17 0.20 -0.04 2.09 2.46 3g4fB1 GLU 470 HB3 0.01 0.00 -0.02 -0.04 1.99 1.95 3g4fB1 GLU 470 HG2 0.11 -0.02 -0.07 -0.04 2.34 2.31 3g4fB1 GLU 470 HG3 0.16 -0.00 0.01 -0.04 2.34 2.46 3g4fB1 CYS 471 H -0.07 0.48 0.08 -0.55 8.50 8.45 3g4fB1 CYS 471 HA -0.08 0.02 0.52 -0.75 4.58 4.29 3g4fB1 CYS 471 HB2 -0.39 0.06 0.14 -0.04 2.97 2.74 3g4fB1 CYS 471 HB3 -0.15 -0.01 -0.07 -0.04 2.97 2.71 3g4fB1 TYR 472 H 0.04 0.42 -0.64 -0.55 8.29 7.56 3g4fB1 TYR 472 HA -0.08 -0.03 0.44 -0.75 4.56 4.13 3g4fB1 TYR 472 HB2 0.16 0.07 0.06 -0.04 3.06 3.32 3g4fB1 TYR 472 HB3 -0.16 0.10 0.04 -0.04 2.98 2.92 3g4fB1 TYR 472 HD2 -0.16 0.02 0.00 -0.04 7.15 6.98 3g4fB1 TYR 472 HE2 -0.43 0.01 -0.03 -0.04 6.85 6.37 3g4fB1 MET 473 H -0.08 0.81 -0.55 -0.55 8.47 8.11 3g4fB1 MET 473 HA -0.12 0.05 0.81 -0.75 4.52 4.51 3g4fB1 MET 473 HB2 -0.09 0.09 0.20 -0.04 2.15 2.31 3g4fB1 MET 473 HB3 -0.09 -0.03 0.01 -0.04 2.03 1.89 3g4fB1 MET 473 HG2 -0.14 0.09 -0.23 -0.04 2.63 2.31 3g4fB1 MET 473 HG3 -0.17 0.07 -0.27 -0.04 2.56 2.15 3g4fB1 MET 473 HE3 -0.07 -0.01 0.05 -0.04 2.10 2.03 3g4fB1 GLU 474 H -0.10 0.32 0.07 -0.55 8.60 8.35 3g4fB1 GLU 474 HA -0.09 0.16 0.73 -0.75 4.29 4.33 3g4fB1 GLU 474 HB2 -0.08 0.01 0.10 -0.04 2.09 2.07 3g4fB1 GLU 474 HB3 -0.08 -0.00 0.06 -0.04 1.99 1.93 3g4fB1 GLU 474 HG2 -0.06 0.02 -0.05 -0.04 2.34 2.20 3g4fB1 GLU 474 HG3 -0.06 0.08 0.01 -0.04 2.34 2.33 3g4fB1 GLU 475 H -0.15 0.59 0.16 -0.55 8.60 8.65 3g4fB1 GLU 475 HA -0.20 0.01 0.43 -0.75 4.29 3.78 3g4fB1 GLU 475 HB2 -0.19 0.05 0.16 -0.04 2.09 2.07 3g4fB1 GLU 475 HB3 -0.36 -0.08 0.17 -0.04 1.99 1.68 3g4fB1 GLU 475 HG2 -0.81 -0.00 -0.01 -0.04 2.34 1.48 3g4fB1 GLU 475 HG3 -0.76 0.05 -0.15 -0.04 2.34 1.44 3g4fB1 TYR 476 H -0.29 0.16 -0.12 -0.55 8.29 7.48 3g4fB1 TYR 476 HA -0.25 0.13 0.47 -0.75 4.56 4.15 3g4fB1 TYR 476 HB2 -0.62 0.05 0.02 -0.04 3.06 2.47 3g4fB1 TYR 476 HB3 -0.24 0.01 0.11 -0.04 2.98 2.82 3g4fB1 TYR 476 HD2 -0.59 -0.02 0.01 -0.04 7.15 6.51 3g4fB1 TYR 476 HE2 -0.42 -0.01 -0.02 -0.04 6.85 6.35 3g4fB1 GLY 477 H -0.16 0.04 -1.53 -0.55 8.43 6.23 3g4fB1 GLY 477 HA2 -0.10 0.29 0.31 -0.51 4.01 4.00 3g4fB1 GLY 477 HA3 -0.09 -0.06 0.26 -0.51 4.01 3.62 3g4fB1 VAL 478 H -0.12 0.12 -0.09 -0.55 8.24 7.60 3g4fB1 VAL 478 HA -0.06 0.20 0.91 -0.75 4.13 4.42 3g4fB1 VAL 478 HB -0.05 -0.24 0.14 -0.04 2.12 1.92 3g4fB1 VAL 478 HG13 -0.04 0.08 -0.19 -0.04 0.97 0.78 3g4fB1 VAL 478 HG23 -0.05 -0.00 -0.16 -0.04 0.95 0.69 3g4fB1 THR 479 H -0.08 0.07 0.16 -0.55 8.28 7.87 3g4fB1 THR 479 HA -0.11 0.25 0.68 -0.75 4.39 4.46 3g4fB1 THR 479 HB -0.11 -0.01 0.09 -0.04 4.32 4.25 3g4fB1 THR 479 HG23 -0.06 0.04 0.02 -0.04 1.22 1.18 3g4fB1 ALA 480 H -0.17 0.22 0.14 -0.55 8.40 8.04 3g4fB1 ALA 480 HA -0.49 0.11 0.37 -0.75 4.34 3.58 3g4fB1 ALA 480 HB3 -0.28 0.03 0.08 -0.04 1.41 1.20 3g4fB1 GLN 481 H -0.29 0.08 -0.20 -0.55 8.47 7.52 3g4fB1 GLN 481 HA -0.53 0.10 0.30 -0.75 4.36 3.47 3g4fB1 GLN 481 HB2 -0.10 0.06 0.07 -0.04 2.15 2.14 3g4fB1 GLN 481 HB3 -0.12 -0.05 0.07 -0.04 2.02 1.88 3g4fB1 GLN 481 HG2 -0.02 0.02 -0.04 -0.04 2.40 2.32 3g4fB1 GLN 481 HG3 -0.04 -0.01 -0.29 -0.04 2.39 2.01 3g4fB1 GLN 481 HE21 0.11 0.07 -0.03 -0.04 6.97 7.07 3g4fB1 GLN 481 HE22 0.04 -0.03 -0.05 -0.04 7.69 7.61 3g4fB1 GLU 482 H -0.16 0.06 -0.12 -0.55 8.60 7.83 3g4fB1 GLU 482 HA -0.06 0.04 0.46 -0.75 4.29 3.97 3g4fB1 GLU 482 HB2 -0.08 0.03 0.16 -0.04 2.09 2.16 3g4fB1 GLU 482 HB3 -0.03 0.04 0.01 -0.04 1.99 1.97 3g4fB1 GLU 482 HG2 -0.04 0.04 0.07 -0.04 2.34 2.37 3g4fB1 GLU 482 HG3 -0.06 -0.06 0.09 -0.04 2.34 2.27 3g4fB1 ALA 483 H -0.25 0.54 -0.30 -0.55 8.40 7.85 3g4fB1 ALA 483 HA -0.16 -0.01 0.53 -0.75 4.34 3.94 3g4fB1 ALA 483 HB3 -0.34 0.04 -0.01 -0.04 1.41 1.06 3g4fB1 TYR 484 H -0.44 0.50 0.04 -0.55 8.29 7.84 3g4fB1 TYR 484 HA -0.20 0.01 0.46 -0.75 4.56 4.07 3g4fB1 TYR 484 HB2 -0.08 0.09 0.12 -0.04 3.06 3.15 3g4fB1 TYR 484 HB3 -0.05 -0.00 0.02 -0.04 2.98 2.91 3g4fB1 TYR 484 HD2 -0.18 -0.05 -0.02 -0.04 7.15 6.86 3g4fB1 TYR 484 HE2 -0.19 -0.02 -0.04 -0.04 6.85 6.55 3g4fB1 ASP 485 H -0.02 0.45 -0.37 -0.55 8.40 7.92 3g4fB1 ASP 485 HA 0.05 0.04 0.29 -0.75 4.63 4.26 3g4fB1 ASP 485 HB2 -0.02 0.15 0.15 -0.04 2.71 2.95 3g4fB1 ASP 485 HB3 -0.00 -0.06 -0.03 -0.04 2.70 2.57 3g4fB1 VAL 486 H -0.06 0.44 -0.08 -0.55 8.24 7.98 3g4fB1 VAL 486 HA -0.12 0.02 0.51 -0.75 4.13 3.79 3g4fB1 VAL 486 HB -0.29 0.07 0.26 -0.04 2.12 2.12 3g4fB1 VAL 486 HG13 -0.52 -0.02 -0.09 -0.04 0.97 0.30 3g4fB1 VAL 486 HG23 -0.12 0.05 0.06 -0.04 0.95 0.91 3g4fB1 PHE 487 H 0.28 0.55 0.03 -0.55 8.34 8.64 3g4fB1 PHE 487 HA 0.01 -0.06 0.30 -0.75 4.62 4.11 3g4fB1 PHE 487 HB2 -0.04 0.19 0.13 -0.04 3.15 3.38 3g4fB1 PHE 487 HB3 -0.00 -0.02 -0.04 -0.04 3.06 2.96 3g4fB1 PHE 487 HD2 -0.35 -0.01 0.05 -0.04 7.28 6.92 3g4fB1 PHE 487 HE2 -0.41 -0.07 -0.11 -0.04 7.38 6.75 3g4fB1 PHE 487 HZ -0.19 0.18 -0.21 -0.04 7.32 7.06 3g4fB1 ASN 488 H 0.17 0.50 -0.49 -0.55 8.53 8.17 3g4fB1 ASN 488 HA 0.21 0.01 0.50 -0.75 4.76 4.72 3g4fB1 ASN 488 HB2 0.10 0.10 0.07 -0.04 2.88 3.11 3g4fB1 ASN 488 HB3 0.11 -0.06 0.12 -0.04 2.79 2.92 3g4fB1 ASN 488 HD21 0.06 0.01 -0.02 -0.04 7.03 7.03 3g4fB1 ASN 488 HD22 0.08 -0.04 -0.03 -0.04 7.74 7.70 3g4fB1 LYS 489 H 0.07 0.87 -0.20 -0.55 8.42 8.61 3g4fB1 LYS 489 HA 0.06 0.09 0.75 -0.75 4.32 4.46 3g4fB1 LYS 489 HB2 -0.11 0.26 0.31 -0.04 1.87 2.28 3g4fB1 LYS 489 HB3 -0.06 -0.11 -0.00 -0.04 1.79 1.58 3g4fB1 LYS 489 HG2 0.00 -0.08 0.06 -0.04 1.46 1.40 3g4fB1 LYS 489 HG3 -0.00 0.18 0.08 -0.04 1.46 1.68 3g4fB1 LYS 489 HD2 -0.08 0.02 0.05 -0.04 1.69 1.64 3g4fB1 LYS 489 HD3 -0.07 -0.07 0.02 -0.04 1.68 1.52 3g4fB1 LYS 489 HE2 -0.03 -0.05 -0.01 -0.04 2.99 2.86 3g4fB1 LYS 489 HE3 -0.01 -0.04 -0.00 -0.04 2.99 2.90 3g4fB1 HIS 490 H 0.05 0.38 0.05 -0.55 8.41 8.34 3g4fB1 HIS 490 HA 0.05 -0.00 0.40 -0.75 4.63 4.33 3g4fB1 HIS 490 HB2 0.36 0.15 0.11 -0.04 3.26 3.84 3g4fB1 HIS 490 HB3 -0.08 -0.00 -0.03 -0.04 3.20 3.04 3g4fB1 HIS 490 HD2 0.05 -0.03 -0.00 -0.04 6.97 6.94 3g4fB1 HIS 490 HE1 0.09 -0.01 -0.03 -0.04 7.75 7.76 3g4fB1 VAL 491 H 0.25 0.43 -0.26 -0.55 8.24 8.11 3g4fB1 VAL 491 HA 0.05 0.03 0.45 -0.75 4.13 3.91 3g4fB1 VAL 491 HB 0.22 0.04 0.09 -0.04 2.12 2.42 3g4fB1 VAL 491 HG13 0.31 0.01 -0.14 -0.04 0.97 1.11 3g4fB1 VAL 491 HG23 0.23 0.05 -0.02 -0.04 0.95 1.17 3g4fB1 GLU 492 H 0.17 0.36 -0.33 -0.55 8.60 8.25 3g4fB1 GLU 492 HA 0.27 0.05 0.30 -0.75 4.29 4.15 3g4fB1 GLU 492 HB2 0.10 0.11 0.17 -0.04 2.09 2.42 3g4fB1 GLU 492 HB3 0.07 -0.06 0.05 -0.04 1.99 2.01 3g4fB1 GLU 492 HG2 0.12 0.08 0.13 -0.04 2.34 2.64 3g4fB1 GLU 492 HG3 0.06 -0.00 0.11 -0.04 2.34 2.47 3g4fB1 SER 493 H 0.14 0.40 -0.45 -0.55 8.46 8.01 3g4fB1 SER 493 HA 0.10 0.03 0.48 -0.75 4.49 4.34 3g4fB1 SER 493 HB2 0.17 0.15 0.03 -0.04 3.95 4.25 3g4fB1 SER 493 HB3 0.16 0.11 0.04 -0.04 3.93 4.21 3g4fB1 ALA 494 H 0.07 0.42 -0.27 -0.55 8.40 8.08 3g4fB1 ALA 494 HA -0.05 -0.04 0.47 -0.75 4.34 3.96 3g4fB1 ALA 494 HB3 -0.16 0.09 0.17 -0.04 1.41 1.46 3g4fB1 TRP 495 H 0.23 0.46 -0.18 -0.55 7.97 7.94 3g4fB1 TRP 495 HA 0.01 0.01 0.52 -0.75 4.62 4.41 3g4fB1 TRP 495 HB2 0.02 0.08 0.06 -0.04 3.23 3.34 3g4fB1 TRP 495 HB3 0.03 0.08 -0.04 -0.04 3.23 3.25 3g4fB1 TRP 495 HD1 0.03 0.08 -0.14 -0.04 7.22 7.16 3g4fB1 TRP 495 HE1 0.04 0.00 -0.06 -0.04 10.20 10.13 3g4fB1 TRP 495 HE3 0.01 0.00 -0.00 -0.04 7.59 7.56 3g4fB1 TRP 495 HZ2 0.02 0.09 -0.20 -0.04 7.44 7.32 3g4fB1 TRP 495 HZ3 -0.03 0.07 -0.10 -0.04 7.13 7.03 3g4fB1 TRP 495 HH2 -0.01 0.07 -0.16 -0.04 7.19 7.05 3g4fB1 LYS 496 H 0.08 0.26 -0.45 -0.55 8.42 7.75 3g4fB1 LYS 496 HA -0.00 0.33 0.62 -0.75 4.32 4.51 3g4fB1 LYS 496 HB2 -0.37 0.12 0.19 -0.04 1.87 1.77 3g4fB1 LYS 496 HB3 -0.63 -0.25 -0.09 -0.04 1.79 0.78 3g4fB1 LYS 496 HG2 -0.14 0.08 -0.36 -0.04 1.46 1.00 3g4fB1 LYS 496 HG3 -0.05 0.17 -0.05 -0.04 1.46 1.50 3g4fB1 LYS 496 HD2 -0.19 -0.03 -0.07 -0.04 1.69 1.37 3g4fB1 LYS 496 HD3 -0.40 -0.16 -0.28 -0.04 1.68 0.79 3g4fB1 LYS 496 HE2 -0.04 -0.03 -0.13 -0.04 2.99 2.75 3g4fB1 LYS 496 HE3 -0.03 0.10 -0.12 -0.04 2.99 2.91 3g4fB1 ASP 497 H 0.02 0.66 0.01 -0.55 8.40 8.54 3g4fB1 ASP 497 HA 0.08 -0.05 0.36 -0.75 4.63 4.27 3g4fB1 ASP 497 HB2 -0.03 0.18 0.17 -0.04 2.71 2.99 3g4fB1 ASP 497 HB3 0.00 -0.09 -0.00 -0.04 2.70 2.57 3g4fB1 LEU 498 H -0.02 0.45 -0.39 -0.55 8.37 7.86 3g4fB1 LEU 498 HA 0.00 -0.07 0.42 -0.75 4.35 3.95 3g4fB1 LEU 498 HB2 -0.26 0.16 0.13 -0.04 1.64 1.63 3g4fB1 LEU 498 HB3 -0.04 0.09 0.07 -0.04 1.64 1.72 3g4fB1 LEU 498 HG -0.11 -0.08 0.02 -0.04 1.64 1.42 3g4fB1 LEU 498 HD13 -0.54 0.01 -0.08 -0.04 0.93 0.28 3g4fB1 LEU 498 HD23 0.16 -0.01 -0.13 -0.04 0.89 0.87 3g4fB1 ASN 499 H 0.14 0.60 -0.01 -0.55 8.53 8.72 3g4fB1 ASN 499 HA 0.14 -0.01 0.40 -0.75 4.76 4.54 3g4fB1 ASN 499 HB2 0.09 0.13 0.09 -0.04 2.88 3.15 3g4fB1 ASN 499 HB3 0.06 0.00 -0.10 -0.04 2.79 2.71 3g4fB1 ASN 499 HD21 0.14 0.35 0.19 -0.04 7.03 7.67 3g4fB1 ASN 499 HD22 0.09 0.23 -0.31 -0.04 7.74 7.72 3g4fB1 GLN 500 H 0.08 0.39 -0.52 -0.55 8.47 7.87 3g4fB1 GLN 500 HA 0.06 0.03 0.36 -0.75 4.36 4.06 3g4fB1 GLN 500 HB2 0.07 0.02 0.08 -0.04 2.15 2.28 3g4fB1 GLN 500 HB3 0.06 0.13 0.12 -0.04 2.02 2.29 3g4fB1 GLN 500 HG2 0.08 -0.09 -0.02 -0.04 2.40 2.34 3g4fB1 GLN 500 HG3 0.05 0.02 -0.13 -0.04 2.39 2.29 3g4fB1 GLN 500 HE21 0.08 0.01 -0.01 -0.04 6.97 7.01 3g4fB1 GLN 500 HE22 0.10 -0.11 0.01 -0.04 7.69 7.65 3g4fB1 GLU 501 H 0.06 0.46 -0.07 -0.55 8.60 8.51 3g4fB1 GLU 501 HA -0.00 -0.00 0.43 -0.75 4.29 3.96 3g4fB1 GLU 501 HB2 0.00 0.27 0.18 -0.04 2.09 2.50 3g4fB1 GLU 501 HB3 -0.08 -0.16 0.14 -0.04 1.99 1.85 3g4fB1 GLU 501 HG2 0.02 0.30 0.10 -0.04 2.34 2.71 3g4fB1 GLU 501 HG3 0.00 -0.26 -0.00 -0.04 2.34 2.05 3g4fB1 PHE 502 H 0.19 0.40 -0.82 -0.55 8.34 7.56 3g4fB1 PHE 502 HA -0.06 -0.01 0.64 -0.75 4.62 4.43 3g4fB1 PHE 502 HB2 -0.04 0.29 0.08 -0.04 3.15 3.44 3g4fB1 PHE 502 HB3 -0.08 0.02 0.06 -0.04 3.06 3.03 3g4fB1 PHE 502 HD2 -0.05 0.11 -0.02 -0.04 7.28 7.28 3g4fB1 PHE 502 HE2 -0.05 -0.07 -0.07 -0.04 7.38 7.15 3g4fB1 PHE 502 HZ -0.04 -0.10 -0.25 -0.04 7.32 6.89 3g4fB1 LEU 503 H 0.05 0.52 -0.10 -0.55 8.37 8.29 3g4fB1 LEU 503 HA -0.02 0.05 0.57 -0.75 4.35 4.19 3g4fB1 LEU 503 HB2 0.02 0.07 0.17 -0.04 1.64 1.86 3g4fB1 LEU 503 HB3 -0.00 -0.03 -0.02 -0.04 1.64 1.54 3g4fB1 LEU 503 HG 0.05 0.15 0.09 -0.04 1.64 1.88 3g4fB1 LEU 503 HD13 0.03 -0.04 -0.03 -0.04 0.93 0.85 3g4fB1 LEU 503 HD23 -0.03 -0.02 -0.19 -0.04 0.89 0.61 3g4fB1 LYS 504 H -0.11 0.66 0.38 -0.55 8.42 8.81 3g4fB1 LYS 504 HA -0.08 -0.17 0.33 -0.75 4.32 3.64 3g4fB1 LYS 504 HB2 -0.15 0.09 0.21 -0.04 1.87 1.99 3g4fB1 LYS 504 HB3 -0.08 -0.06 0.02 -0.04 1.79 1.63 3g4fB1 LYS 504 HG2 -0.13 -0.11 0.08 -0.04 1.46 1.26 3g4fB1 LYS 504 HG3 -0.16 0.07 0.10 -0.04 1.46 1.42 3g4fB1 LYS 504 HD2 -0.46 0.06 -0.06 -0.04 1.69 1.19 3g4fB1 LYS 504 HD3 -0.23 -0.08 0.02 -0.04 1.68 1.34 3g4fB1 LYS 504 HE2 -0.21 -0.13 0.03 -0.04 2.99 2.65 3g4fB1 LYS 504 HE3 -0.27 0.08 0.04 -0.04 2.99 2.80 3g4fB1 PRO 505 HA -0.07 -0.07 0.41 -0.51 4.44 4.21 3g4fB1 PRO 505 HB2 -0.05 0.06 -0.07 -0.04 2.28 2.18 3g4fB1 PRO 505 HB3 -0.04 -0.03 0.07 -0.04 2.02 1.97 3g4fB1 PRO 505 HG2 -0.02 -0.01 0.10 -0.04 2.03 2.06 3g4fB1 PRO 505 HG3 -0.01 -0.01 0.07 -0.04 2.03 2.03 3g4fB1 PRO 505 HD2 -0.02 0.07 0.24 -0.04 3.68 3.93 3g4fB1 PRO 505 HD3 -0.01 0.14 0.60 -0.04 3.65 4.34 3g4fB1 THR 506 H -0.10 0.03 0.07 -0.55 8.28 7.74 3g4fB1 THR 506 HA -0.09 0.23 0.47 -0.75 4.39 4.24 3g4fB1 THR 506 HB -0.21 0.03 0.13 -0.04 4.32 4.24 3g4fB1 THR 506 HG23 -0.10 0.00 -0.35 -0.04 1.22 0.73 3g4fB1 GLU 507 H -0.12 0.17 0.19 -0.55 8.60 8.30 3g4fB1 GLU 507 HA -0.15 0.11 0.42 -0.75 4.29 3.92 3g4fB1 GLU 507 HB2 -0.02 -0.05 0.14 -0.04 2.09 2.13 3g4fB1 GLU 507 HB3 -0.15 -0.02 0.06 -0.04 1.99 1.85 3g4fB1 GLU 507 HG2 0.05 0.02 0.06 -0.04 2.34 2.42 3g4fB1 GLU 507 HG3 0.02 0.07 0.09 -0.04 2.34 2.47 3g4fB1 MET 508 H -0.39 0.19 -0.14 -0.55 8.47 7.58 3g4fB1 MET 508 HA -0.51 0.20 0.78 -0.75 4.52 4.24 3g4fB1 MET 508 HB2 -1.00 -0.07 -0.07 -0.04 2.15 0.98 3g4fB1 MET 508 HB3 -0.76 0.01 0.01 -0.04 2.03 1.25 3g4fB1 MET 508 HG2 -1.75 0.06 -0.42 -0.04 2.63 0.48 3g4fB1 MET 508 HG3 -2.91 -0.04 -0.09 -0.04 2.56 -0.52 3g4fB1 MET 508 HE3 -0.52 0.02 -0.02 -0.04 2.10 1.54 3g4fB1 PRO 509 HA -0.18 0.13 0.40 -0.51 4.44 4.27 3g4fB1 PRO 509 HB2 -0.18 -0.13 -0.02 -0.04 2.28 1.91 3g4fB1 PRO 509 HB3 -0.13 0.05 0.11 -0.04 2.02 2.01 3g4fB1 PRO 509 HG2 -0.21 0.16 0.09 -0.04 2.03 2.03 3g4fB1 PRO 509 HG3 -0.19 0.09 0.08 -0.04 2.03 1.98 3g4fB1 PRO 509 HD2 -0.41 0.07 0.17 -0.04 3.68 3.48 3g4fB1 PRO 509 HD3 -0.34 0.20 0.21 -0.04 3.65 3.67 3g4fB1 THR 510 H -0.09 0.19 0.17 -0.55 8.28 8.00 3g4fB1 THR 510 HA -0.07 0.15 0.43 -0.75 4.39 4.14 3g4fB1 THR 510 HB 0.01 -0.09 0.14 -0.04 4.32 4.34 3g4fB1 THR 510 HG23 0.12 0.03 -0.06 -0.04 1.22 1.26 3g4fB1 GLU 511 H -0.04 0.08 -0.18 -0.55 8.60 7.90 3g4fB1 GLU 511 HA 0.01 0.09 0.20 -0.75 4.29 3.84 3g4fB1 GLU 511 HB2 -0.02 -0.04 -0.01 -0.04 2.09 1.98 3g4fB1 GLU 511 HB3 0.05 0.06 -0.04 -0.04 1.99 2.01 3g4fB1 GLU 511 HG2 0.04 -0.04 0.01 -0.04 2.34 2.31 3g4fB1 GLU 511 HG3 0.10 -0.00 -0.01 -0.04 2.34 2.38 3g4fB1 VAL 512 H -0.18 0.24 -0.55 -0.55 8.24 7.20 3g4fB1 VAL 512 HA -0.18 0.11 0.57 -0.75 4.13 3.89 3g4fB1 VAL 512 HB -0.41 0.13 0.03 -0.04 2.12 1.84 3g4fB1 VAL 512 HG13 -0.62 -0.00 -0.15 -0.04 0.97 0.16 3g4fB1 VAL 512 HG23 -0.48 -0.02 -0.08 -0.04 0.95 0.33 3g4fB1 LEU 513 H -0.24 0.48 -0.02 -0.55 8.37 8.03 3g4fB1 LEU 513 HA -0.09 -0.04 0.38 -0.75 4.35 3.84 3g4fB1 LEU 513 HB2 -0.50 0.09 0.10 -0.04 1.64 1.30 3g4fB1 LEU 513 HB3 -0.91 0.00 -0.01 -0.04 1.64 0.68 3g4fB1 LEU 513 HG -0.38 0.02 -0.09 -0.04 1.64 1.15 3g4fB1 LEU 513 HD13 -0.51 -0.01 -0.03 -0.04 0.93 0.34 3g4fB1 LEU 513 HD23 -0.23 -0.04 -0.01 -0.04 0.89 0.57 3g4fB1 ASN 514 H 0.02 0.68 -0.19 -0.55 8.53 8.49 3g4fB1 ASN 514 HA 0.26 0.00 0.23 -0.75 4.76 4.50 3g4fB1 ASN 514 HB2 0.03 0.05 -0.03 -0.04 2.88 2.89 3g4fB1 ASN 514 HB3 0.04 0.03 -0.03 -0.04 2.79 2.79 3g4fB1 ASN 514 HD21 0.10 0.02 -0.03 -0.04 7.03 7.08 3g4fB1 ASN 514 HD22 0.18 -0.01 0.01 -0.04 7.74 7.88 3g4fB1 ARG 515 H 0.00 0.38 -0.64 -0.55 8.46 7.65 3g4fB1 ARG 515 HA -0.19 0.16 0.48 -0.75 4.34 4.03 3g4fB1 ARG 515 HB2 0.12 0.34 0.15 -0.04 1.90 2.46 3g4fB1 ARG 515 HB3 -0.10 -0.10 -0.09 -0.04 1.80 1.46 3g4fB1 ARG 515 HG2 -0.01 -0.02 -0.05 -0.04 1.67 1.55 3g4fB1 ARG 515 HG3 -0.40 -0.03 -0.02 -0.04 1.67 1.18 3g4fB1 ARG 515 HD2 -0.05 0.22 0.07 -0.04 3.22 3.43 3g4fB1 ARG 515 HD3 -0.12 -0.06 -0.06 -0.04 3.22 2.93 3g4fB1 SER 516 H 0.01 0.43 -0.03 -0.55 8.46 8.33 3g4fB1 SER 516 HA -0.13 0.03 0.51 -0.75 4.49 4.14 3g4fB1 SER 516 HB2 0.01 0.11 0.12 -0.04 3.95 4.15 3g4fB1 SER 516 HB3 -0.05 0.05 -0.04 -0.04 3.93 3.84 3g4fB1 LEU 517 H 0.08 0.41 -0.10 -0.55 8.37 8.20 3g4fB1 LEU 517 HA 0.00 0.01 0.43 -0.75 4.35 4.04 3g4fB1 LEU 517 HB2 0.36 -0.01 0.01 -0.04 1.64 1.95 3g4fB1 LEU 517 HB3 0.14 0.07 0.11 -0.04 1.64 1.92 3g4fB1 LEU 517 HG 0.08 0.04 -0.25 -0.04 1.64 1.47 3g4fB1 LEU 517 HD13 0.12 0.01 -0.02 -0.04 0.93 0.99 3g4fB1 LEU 517 HD23 -0.17 0.01 -0.03 -0.04 0.89 0.65 3g4fB1 ASN 518 H -0.02 0.62 -0.17 -0.55 8.53 8.41 3g4fB1 ASN 518 HA 0.02 0.01 0.35 -0.75 4.76 4.39 3g4fB1 ASN 518 HB2 -0.12 0.07 0.18 -0.04 2.88 2.96 3g4fB1 ASN 518 HB3 -0.07 0.08 -0.08 -0.04 2.79 2.68 3g4fB1 ASN 518 HD21 0.02 -0.28 0.04 -0.04 7.03 6.77 3g4fB1 ASN 518 HD22 -0.08 0.69 0.17 -0.04 7.74 8.48 3g4fB1 LEU 519 H -0.16 0.40 -0.27 -0.55 8.37 7.79 3g4fB1 LEU 519 HA -0.27 0.04 0.55 -0.75 4.35 3.92 3g4fB1 LEU 519 HB2 -0.36 0.07 0.17 -0.04 1.64 1.48 3g4fB1 LEU 519 HB3 -1.21 -0.07 -0.00 -0.04 1.64 0.32 3g4fB1 LEU 519 HG -0.37 0.16 0.03 -0.04 1.64 1.42 3g4fB1 LEU 519 HD13 -0.47 -0.03 -0.10 -0.04 0.93 0.29 3g4fB1 LEU 519 HD23 -0.63 -0.01 -0.03 -0.04 0.89 0.18 3g4fB1 ALA 520 H -0.08 0.51 -0.14 -0.55 8.40 8.15 3g4fB1 ALA 520 HA 0.09 -0.01 0.46 -0.75 4.34 4.13 3g4fB1 ALA 520 HB3 -0.41 0.03 0.12 -0.04 1.41 1.10 3g4fB1 ARG 521 H 0.13 0.54 -0.11 -0.55 8.46 8.46 3g4fB1 ARG 521 HA 0.38 0.06 0.48 -0.75 4.34 4.51 3g4fB1 ARG 521 HB2 0.11 0.02 -0.04 -0.04 1.90 1.95 3g4fB1 ARG 521 HB3 0.12 -0.07 -0.35 -0.04 1.80 1.47 3g4fB1 ARG 521 HG2 0.24 -0.04 -0.16 -0.04 1.67 1.66 3g4fB1 ARG 521 HG3 0.37 0.04 -0.05 -0.04 1.67 1.99 3g4fB1 ARG 521 HD2 0.09 -0.13 -0.29 -0.04 3.22 2.85 3g4fB1 ARG 521 HD3 0.07 -0.02 -0.21 -0.04 3.22 3.01 3g4fB1 VAL 522 H 0.11 0.46 -0.46 -0.55 8.24 7.80 3g4fB1 VAL 522 HA 0.19 -0.01 0.44 -0.75 4.13 3.99 3g4fB1 VAL 522 HB 0.12 0.23 0.13 -0.04 2.12 2.56 3g4fB1 VAL 522 HG13 0.35 -0.04 -0.15 -0.04 0.97 1.09 3g4fB1 VAL 522 HG23 0.05 0.06 0.03 -0.04 0.95 1.04 3g4fB1 MET 523 H 0.20 0.38 -0.29 -0.55 8.47 8.21 3g4fB1 MET 523 HA 0.23 -0.02 0.37 -0.75 4.52 4.35 3g4fB1 MET 523 HB2 0.17 0.17 0.12 -0.04 2.15 2.57 3g4fB1 MET 523 HB3 0.07 -0.00 -0.01 -0.04 2.03 2.04 3g4fB1 MET 523 HG2 0.14 0.17 0.08 -0.04 2.63 2.98 3g4fB1 MET 523 HG3 -0.13 -0.08 -0.05 -0.04 2.56 2.25 3g4fB1 MET 523 HE3 -0.77 0.03 0.09 -0.04 2.10 1.41 3g4fB1 ASP 524 H 0.27 0.36 -0.13 -0.55 8.40 8.36 3g4fB1 ASP 524 HA 0.17 0.02 0.23 -0.75 4.63 4.29 3g4fB1 ASP 524 HB2 0.26 -0.00 0.11 -0.04 2.71 3.04 3g4fB1 ASP 524 HB3 0.08 0.23 0.04 -0.04 2.70 3.01 3g4fB1 VAL 525 H 0.19 0.43 -0.38 -0.55 8.24 7.93 3g4fB1 VAL 525 HA 0.10 0.04 0.30 -0.75 4.13 3.81 3g4fB1 VAL 525 HB 0.22 0.10 0.10 -0.04 2.12 2.50 3g4fB1 VAL 525 HG13 0.20 -0.04 -0.08 -0.04 0.97 1.02 3g4fB1 VAL 525 HG23 0.10 0.04 0.08 -0.04 0.95 1.12 3g4fB1 LEU 526 H 0.30 0.41 -0.31 -0.55 8.37 8.22 3g4fB1 LEU 526 HA 0.11 0.06 0.88 -0.75 4.35 4.65 3g4fB1 LEU 526 HB2 0.50 0.26 0.09 -0.04 1.64 2.45 3g4fB1 LEU 526 HB3 0.08 -0.07 -0.06 -0.04 1.64 1.55 3g4fB1 LEU 526 HG 0.22 -0.12 -0.06 -0.04 1.64 1.64 3g4fB1 LEU 526 HD13 0.25 0.01 -0.41 -0.04 0.93 0.75 3g4fB1 LEU 526 HD23 0.79 0.01 -0.07 -0.04 0.89 1.58 3g4fB1 TYR 527 H 0.42 0.76 0.11 -0.55 8.29 9.02 3g4fB1 TYR 527 HA 0.07 0.12 0.73 -0.75 4.56 4.72 3g4fB1 TYR 527 HB2 0.10 0.05 0.15 -0.04 3.06 3.32 3g4fB1 TYR 527 HB3 0.09 0.00 0.03 -0.04 2.98 3.06 3g4fB1 TYR 527 HD2 0.11 0.04 0.03 -0.04 7.15 7.29 3g4fB1 TYR 527 HE2 0.11 0.00 -0.06 -0.04 6.85 6.86 3g4fB1 ARG 528 H 0.03 0.05 -0.10 -0.55 8.46 7.89 3g4fB1 ARG 528 HA 0.15 0.11 0.60 -0.75 4.34 4.44 3g4fB1 ARG 528 HB2 0.08 -0.05 0.07 -0.04 1.90 1.96 3g4fB1 ARG 528 HB3 0.12 0.07 -0.15 -0.04 1.80 1.80 3g4fB1 ARG 528 HG2 0.11 0.08 -0.43 -0.04 1.67 1.39 3g4fB1 ARG 528 HG3 0.04 -0.10 -0.27 -0.04 1.67 1.29 3g4fB1 ARG 528 HD2 0.04 0.25 -0.00 -0.04 3.22 3.47 3g4fB1 ARG 528 HD3 0.02 -0.11 -0.09 -0.04 3.22 3.00 3g4fB1 GLU 529 H -0.14 0.12 0.06 -0.55 8.60 8.10 3g4fB1 GLU 529 HA -0.43 0.24 0.61 -0.75 4.29 3.96 3g4fB1 GLU 529 HB2 -0.09 0.14 -0.24 -0.04 2.09 1.86 3g4fB1 GLU 529 HB3 -0.13 -0.04 0.05 -0.04 1.99 1.84 3g4fB1 GLU 529 HG2 -0.20 -0.06 0.08 -0.04 2.34 2.12 3g4fB1 GLU 529 HG3 -0.12 0.07 0.05 -0.04 2.34 2.29 3g4fB1 TYR 535 HA 0.00 0.03 0.26 -0.75 4.56 4.10 3g4fB1 TYR 535 HB2 -0.00 -0.21 0.54 -0.04 3.06 3.34 3g4fB1 TYR 535 HB3 0.01 0.02 -0.07 -0.04 2.98 2.90 3g4fB1 TYR 535 HD2 0.04 -0.00 -0.03 -0.04 7.15 7.12 3g4fB1 TYR 535 HE2 0.14 0.03 0.00 -0.04 6.85 6.98 3g4fB1 VAL 536 H -0.00 0.05 0.12 -0.55 8.24 7.85 3g4fB1 VAL 536 HA 0.19 0.25 0.38 -0.75 4.13 4.20 3g4fB1 VAL 536 HB 0.05 -0.05 0.18 -0.04 2.12 2.25 3g4fB1 VAL 536 HG13 -0.06 0.03 0.02 -0.04 0.97 0.92 3g4fB1 VAL 536 HG23 0.07 -0.00 -0.00 -0.04 0.95 0.97 3g4fB1 GLY 537 H 0.08 0.15 -0.05 -0.55 8.43 8.07 3g4fB1 GLY 537 HA2 -0.01 0.06 0.47 -0.51 4.01 4.02 3g4fB1 GLY 537 HA3 0.00 0.15 0.59 -0.51 4.01 4.25 3g4fB1 LYS 538 H -0.03 0.00 0.18 -0.55 8.42 8.02 3g4fB1 LYS 538 HA 0.00 0.11 0.52 -0.75 4.32 4.20 3g4fB1 LYS 538 HB2 -0.01 0.06 0.00 -0.04 1.87 1.88 3g4fB1 LYS 538 HB3 -0.00 0.05 0.08 -0.04 1.79 1.88 3g4fB1 LYS 538 HG2 -0.02 0.06 0.05 -0.04 1.46 1.51 3g4fB1 LYS 538 HG3 -0.02 0.00 0.04 -0.04 1.46 1.44 3g4fB1 LYS 538 HD2 -0.05 0.00 0.26 -0.04 1.69 1.86 3g4fB1 LYS 538 HD3 -0.06 0.07 0.09 -0.04 1.68 1.74 3g4fB1 LYS 538 HE2 -0.04 0.05 0.04 -0.04 2.99 3.00 3g4fB1 LYS 538 HE3 -0.04 -0.01 0.05 -0.04 2.99 2.95 3g4fB1 ALA 539 H -0.02 0.04 -0.04 -0.55 8.40 7.84 3g4fB1 ALA 539 HA 0.01 0.11 0.44 -0.75 4.34 4.15 3g4fB1 ALA 539 HB3 0.01 0.07 0.17 -0.04 1.41 1.62 3g4fB1 ALA 540 H -0.03 0.19 -0.10 -0.55 8.40 7.92 3g4fB1 ALA 540 HA -0.37 0.08 0.44 -0.75 4.34 3.75 3g4fB1 ALA 540 HB3 -0.12 0.08 0.09 -0.04 1.41 1.42 3g4fB1 LYS 541 H 0.02 0.44 -0.19 -0.55 8.42 8.14 3g4fB1 LYS 541 HA 0.37 -0.01 0.32 -0.75 4.32 4.24 3g4fB1 LYS 541 HB2 0.08 0.05 0.07 -0.04 1.87 2.03 3g4fB1 LYS 541 HB3 0.06 0.04 0.04 -0.04 1.79 1.89 3g4fB1 LYS 541 HG2 0.21 -0.01 0.05 -0.04 1.46 1.67 3g4fB1 LYS 541 HG3 0.03 -0.03 0.04 -0.04 1.46 1.46 3g4fB1 LYS 541 HD2 -0.09 -0.01 -0.01 -0.04 1.69 1.53 3g4fB1 LYS 541 HD3 -0.01 0.00 -0.04 -0.04 1.68 1.59 3g4fB1 LYS 541 HE2 -0.32 0.01 0.01 -0.04 2.99 2.65 3g4fB1 LYS 541 HE3 -0.13 0.00 -0.00 -0.04 2.99 2.82 3g4fB1 GLY 542 H -0.01 0.32 -0.66 -0.55 8.43 7.53 3g4fB1 GLY 542 HA2 0.06 0.08 0.69 -0.51 4.01 4.34 3g4fB1 GLY 542 HA3 0.04 0.13 0.29 -0.51 4.01 3.96 3g4fB1 GLY 543 H -0.11 0.45 0.06 -0.55 8.43 8.28 3g4fB1 GLY 543 HA2 0.09 0.08 0.56 -0.51 4.01 4.23 3g4fB1 GLY 543 HA3 -0.05 0.10 0.33 -0.51 4.01 3.87 3g4fB1 ILE 544 H -0.30 0.61 -0.08 -0.55 8.25 7.93 3g4fB1 ILE 544 HA -0.18 0.07 0.36 -0.75 4.18 3.68 3g4fB1 ILE 544 HB -0.26 0.04 0.00 -0.04 1.89 1.64 3g4fB1 ILE 544 HG12 -0.45 -0.00 -0.06 -0.04 1.49 0.94 3g4fB1 ILE 544 HG13 -0.79 0.16 0.00 -0.04 1.21 0.54 3g4fB1 ILE 544 HG23 -0.96 -0.02 -0.20 -0.04 0.93 -0.29 3g4fB1 ILE 544 HD13 -0.39 -0.04 -0.21 -0.04 0.88 0.20 3g4fB1 THR 545 H 0.02 0.24 -0.50 -0.55 8.28 7.49 3g4fB1 THR 545 HA 0.10 -0.00 0.48 -0.75 4.39 4.21 3g4fB1 THR 545 HB 0.09 0.17 0.17 -0.04 4.32 4.71 3g4fB1 THR 545 HG23 0.10 -0.02 -0.07 -0.04 1.22 1.19 3g4fB1 SER 546 H 0.08 0.34 -0.24 -0.55 8.46 8.10 3g4fB1 SER 546 HA 0.12 0.14 0.42 -0.75 4.49 4.41 3g4fB1 SER 546 HB2 0.08 -0.02 0.09 -0.04 3.95 4.06 3g4fB1 SER 546 HB3 0.08 0.02 0.08 -0.04 3.93 4.08 3g4fB1 LEU 547 H 0.14 0.18 -0.32 -0.55 8.37 7.82 3g4fB1 LEU 547 HA 0.31 0.18 0.84 -0.75 4.35 4.93 3g4fB1 LEU 547 HB2 0.20 0.12 0.07 -0.04 1.64 2.00 3g4fB1 LEU 547 HB3 0.14 -0.05 -0.08 -0.04 1.64 1.61 3g4fB1 LEU 547 HG 0.28 0.03 -0.04 -0.04 1.64 1.87 3g4fB1 LEU 547 HD13 0.10 -0.05 -0.16 -0.04 0.93 0.77 3g4fB1 LEU 547 HD23 0.29 0.01 -0.26 -0.04 0.89 0.90 3g4fB1 LEU 548 H 0.10 0.16 -0.14 -0.55 8.37 7.94 3g4fB1 LEU 548 HA 0.11 0.21 0.84 -0.75 4.35 4.74 3g4fB1 LEU 548 HB2 -0.01 0.12 0.13 -0.04 1.64 1.85 3g4fB1 LEU 548 HB3 0.00 -0.04 -0.05 -0.04 1.64 1.51 3g4fB1 LEU 548 HG 0.03 -0.05 -0.11 -0.04 1.64 1.47 3g4fB1 LEU 548 HD13 -0.27 -0.02 -0.09 -0.04 0.93 0.51 3g4fB1 LEU 548 HD23 0.11 0.07 -0.32 -0.04 0.89 0.71 3g4fB1 ILE 549 H 0.14 0.20 0.11 -0.55 8.25 8.15 3g4fB1 ILE 549 HA 0.15 0.04 0.30 -0.75 4.18 3.91 3g4fB1 ILE 549 HB 0.12 0.14 0.31 -0.04 1.89 2.42 3g4fB1 ILE 549 HG12 -0.01 -0.01 -0.03 -0.04 1.49 1.40 3g4fB1 ILE 549 HG13 0.29 0.03 0.02 -0.04 1.21 1.50 3g4fB1 ILE 549 HG23 0.06 -0.02 -0.16 -0.04 0.93 0.77 3g4fB1 ILE 549 HD13 0.18 -0.03 -0.02 -0.04 0.88 0.98 3g4fB1 GLU 550 H 0.11 0.49 0.12 -0.55 8.60 8.78 3g4fB1 GLU 550 HA 0.07 0.12 0.73 -0.75 4.29 4.46 3g4fB1 GLU 550 HB2 0.08 -0.00 0.13 -0.04 2.09 2.26 3g4fB1 GLU 550 HB3 0.06 0.06 -0.01 -0.04 1.99 2.06 3g4fB1 GLU 550 HG2 0.05 -0.02 -0.02 -0.04 2.34 2.31 3g4fB1 GLU 550 HG3 0.07 -0.07 -0.05 -0.04 2.34 2.25 3g4fB1 PRO 551 HA 0.18 0.10 0.34 -0.51 4.44 4.54 3g4fB1 PRO 551 HB2 0.07 0.10 -0.00 -0.04 2.28 2.41 3g4fB1 PRO 551 HB3 0.08 0.01 0.08 -0.04 2.02 2.15 3g4fB1 PRO 551 HG2 0.05 -0.05 -0.06 -0.04 2.03 1.93 3g4fB1 PRO 551 HG3 0.04 -0.01 0.04 -0.04 2.03 2.06 3g4fB1 PRO 551 HD2 0.06 0.01 0.29 -0.04 3.68 4.00 3g4fB1 PRO 551 HD3 0.08 0.29 0.17 -0.04 3.65 4.16 3g4fB1 ILE 552 H 0.15 0.09 0.13 -0.55 8.25 8.07 3g4fB1 ILE 552 HA 0.01 0.16 0.78 -0.75 4.18 4.38 3g4fB1 ILE 552 HB 0.10 -0.01 0.13 -0.04 1.89 2.07 3g4fB1 ILE 552 HG12 -0.15 0.01 0.04 -0.04 1.49 1.34 3g4fB1 ILE 552 HG13 -0.17 0.07 -0.05 -0.04 1.21 1.01 3g4fB1 ILE 552 HG23 -0.00 -0.04 -0.23 -0.04 0.93 0.61 3g4fB1 ILE 552 HD13 -0.30 0.00 0.02 -0.04 0.88 0.56 3g4fB1 ALA 553 H 0.00 0.20 0.08 -0.55 8.40 8.13 3g4fB1 ALA 553 HA 0.02 0.12 0.84 -0.75 4.34 4.56 3g4fB1 ALA 553 HB3 0.01 0.01 0.04 -0.04 1.41 1.42 3g4fB1 LEU 554 H 0.02 0.17 0.01 -0.55 8.37 8.01 3g4fB1 LEU 554 HA 0.02 0.22 0.32 -0.75 4.35 4.15 3g4fB1 LEU 554 HB2 0.02 -0.03 0.05 -0.04 1.64 1.65 3g4fB1 LEU 554 HB3 0.03 0.01 0.01 -0.04 1.64 1.65 3g4fB1 LEU 554 HG 0.03 0.06 -0.07 -0.04 1.64 1.62 3g4fB1 LEU 554 HD13 0.03 -0.01 -0.02 -0.04 0.93 0.88 3g4fB1 LEU 554 HD23 0.04 0.04 -0.30 -0.04 0.89 0.63