============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 48 rings ring int. center anis. iso. HIS 1 0.900 3.555 18.192 -14.732 -99.200 -91.000 PHE 7 1.000 13.019 8.842 -32.126 -99.200 -91.000 TRP 27 1.040 34.122 3.952 -30.676 -99.200 -91.000 TRP6 27 1.020 33.833 4.129 -28.330 -99.200 -91.000 PHE 32 1.000 30.398 16.465 -33.572 -99.200 -91.000 TYR 36 0.840 19.535 14.933 -38.536 -99.200 -91.000 TYR 47 0.840 12.755 8.991 -23.512 -99.200 -91.000 PHE 50 1.000 19.223 6.419 -17.308 -99.200 -91.000 PHE 59 1.000 18.323 0.709 -10.576 -99.200 -91.000 TYR 69 0.840 19.263 15.131 -12.998 -99.200 -91.000 HIS 76 0.900 21.602 24.222 -14.031 -99.200 -91.000 TYR 77 0.840 27.020 19.398 -19.292 -99.200 -91.000 HIS 78 0.900 28.382 27.792 -18.282 -99.200 -91.000 TYR 83 0.840 35.921 18.770 -25.845 -99.200 -91.000 HIS 84 0.900 35.650 20.754 -21.304 -99.200 -91.000 HIS 88 0.900 33.264 16.184 -23.258 -99.200 -91.000 HIS 97 0.900 24.089 2.286 -24.362 -99.200 -91.000 PHE 109 1.000 31.314 -3.289 -14.707 -99.200 -91.000 PHE 119 1.000 23.412 11.322 -11.679 -99.200 -91.000 HIS 124 0.900 32.237 14.096 -18.365 -99.200 -91.000 HIS 128 0.900 35.017 22.928 -18.128 -99.200 -91.000 PHE 135 1.000 40.986 32.067 -15.911 -99.200 -91.000 TYR 147 0.840 34.641 21.847 -4.044 -99.200 -91.000 HIS 156 0.900 30.582 24.195 -9.834 -99.200 -91.000 HIS 157 0.900 32.573 19.814 -13.928 -99.200 -91.000 PHE 162 1.000 26.060 13.165 -6.607 -99.200 -91.000 PHE 173 1.000 20.094 8.749 -9.043 -99.200 -91.000 HIS 200 0.900 46.438 9.157 -18.583 -99.200 -91.000 TYR 227 0.840 33.147 -0.691 -4.846 -99.200 -91.000 HIS 239 0.900 41.314 9.042 -17.915 -99.200 -91.000 TYR 253 0.840 41.326 12.999 -33.334 -99.200 -91.000 TRP 256 1.040 34.323 14.768 -30.851 -99.200 -91.000 TRP6 256 1.020 32.607 15.897 -29.661 -99.200 -91.000 PHE 264 1.000 42.912 23.111 -24.001 -99.200 -91.000 PHE 265 1.000 44.129 28.172 -30.323 -99.200 -91.000 HIS 285 0.900 48.501 35.854 -31.334 -99.200 -91.000 PHE 296 1.000 44.368 14.109 -25.786 -99.200 -91.000 TYR 299 0.840 54.913 12.156 -25.010 -99.200 -91.000 HIS 302 0.900 48.961 3.338 -28.932 -99.200 -91.000 TRP 305 1.040 41.041 4.957 -25.861 -99.200 -91.000 TRP6 305 1.020 39.034 3.721 -25.771 -99.200 -91.000 TRP 308 1.040 38.640 -0.465 -22.716 -99.200 -91.000 TRP6 308 1.020 37.602 -0.430 -20.588 -99.200 -91.000 HIS 313 0.900 43.136 -9.908 -27.625 -99.200 -91.000 TRP 329 1.040 44.102 13.110 -41.995 -99.200 -91.000 TRP6 329 1.020 43.771 15.265 -41.075 -99.200 -91.000 TYR 330 0.840 44.528 15.800 -36.071 -99.200 -91.000 TYR 331 0.840 54.711 11.909 -37.930 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i8vA1 HIS 288 HA 0.01 -0.03 0.20 -0.75 4.63 4.05 3i8vA1 HIS 288 HB2 0.01 -0.01 0.03 -0.04 3.26 3.25 3i8vA1 HIS 288 HB3 0.01 -0.10 0.04 -0.04 3.20 3.11 3i8vA1 HIS 288 HD2 0.01 0.02 -0.09 -0.04 6.97 6.86 3i8vA1 HIS 288 HE1 0.00 -0.00 -0.04 -0.04 7.75 7.67 3i8vA1 MET 289 H -0.02 0.08 0.10 -0.55 8.47 8.08 3i8vA1 MET 289 HA -0.16 0.20 0.80 -0.75 4.52 4.60 3i8vA1 MET 289 HB2 -0.14 -0.01 0.11 -0.04 2.15 2.06 3i8vA1 MET 289 HB3 -0.25 0.00 -0.03 -0.04 2.03 1.71 3i8vA1 MET 289 HG2 -0.06 -0.01 -0.46 -0.04 2.63 2.06 3i8vA1 MET 289 HG3 -0.07 0.03 -0.10 -0.04 2.56 2.37 3i8vA1 MET 289 HE3 0.01 0.01 -0.04 -0.04 2.10 2.04 3i8vA1 ASN 290 H -0.07 0.14 0.06 -0.55 8.53 8.12 3i8vA1 ASN 290 HA -0.03 0.12 0.74 -0.75 4.76 4.84 3i8vA1 ASN 290 HB2 -0.04 -0.03 0.12 -0.04 2.88 2.88 3i8vA1 ASN 290 HB3 -0.04 0.03 -0.08 -0.04 2.79 2.66 3i8vA1 ASN 290 HD21 -0.02 0.02 -0.04 -0.04 7.03 6.94 3i8vA1 ASN 290 HD22 -0.03 -0.02 -0.01 -0.04 7.74 7.64 3i8vA1 ILE 291 H -0.02 0.18 0.09 -0.55 8.25 7.94 3i8vA1 ILE 291 HA -0.09 0.12 0.37 -0.75 4.18 3.82 3i8vA1 ILE 291 HB -0.00 -0.04 0.10 -0.04 1.89 1.92 3i8vA1 ILE 291 HG12 0.01 0.08 0.06 -0.04 1.49 1.60 3i8vA1 ILE 291 HG13 0.05 -0.07 -0.04 -0.04 1.21 1.11 3i8vA1 ILE 291 HG23 -0.12 0.06 -0.12 -0.04 0.93 0.71 3i8vA1 ILE 291 HD13 -0.02 -0.02 -0.18 -0.04 0.88 0.63 3i8vA1 PRO 292 HA -0.09 0.08 0.43 -0.51 4.44 4.35 3i8vA1 PRO 292 HB2 -0.11 -0.10 -0.34 -0.04 2.28 1.70 3i8vA1 PRO 292 HB3 -0.07 0.01 -0.09 -0.04 2.02 1.83 3i8vA1 PRO 292 HG2 -0.08 -0.07 -0.40 -0.04 2.03 1.43 3i8vA1 PRO 292 HG3 -0.07 0.06 -0.10 -0.04 2.03 1.88 3i8vA1 PRO 292 HD2 -0.15 0.17 -0.07 -0.04 3.68 3.58 3i8vA1 PRO 292 HD3 -0.09 0.44 0.25 -0.04 3.65 4.21 3i8vA1 ARG 293 H -0.16 0.11 0.11 -0.55 8.46 7.97 3i8vA1 ARG 293 HA -0.13 0.12 0.32 -0.75 4.34 3.90 3i8vA1 ARG 293 HB2 -0.28 0.01 0.14 -0.04 1.90 1.73 3i8vA1 ARG 293 HB3 -0.63 -0.07 0.11 -0.04 1.80 1.17 3i8vA1 ARG 293 HG2 -0.79 0.05 -0.17 -0.04 1.67 0.72 3i8vA1 ARG 293 HG3 -0.28 0.02 0.02 -0.04 1.67 1.39 3i8vA1 ARG 293 HD2 -0.33 -0.02 -0.00 -0.04 3.22 2.84 3i8vA1 ARG 293 HD3 -1.06 -0.03 -0.03 -0.04 3.22 2.05 3i8vA1 PHE 294 H -0.15 0.06 -0.19 -0.55 8.34 7.51 3i8vA1 PHE 294 HA 0.18 0.27 0.82 -0.75 4.62 5.14 3i8vA1 PHE 294 HB2 0.02 -0.01 0.03 -0.04 3.15 3.15 3i8vA1 PHE 294 HB3 0.07 0.04 0.12 -0.04 3.06 3.25 3i8vA1 PHE 294 HD2 0.06 0.05 -0.07 -0.04 7.28 7.28 3i8vA1 PHE 294 HE2 0.03 0.10 -0.01 -0.04 7.38 7.46 3i8vA1 PHE 294 HZ 0.03 -0.01 -0.01 -0.04 7.32 7.29 3i8vA1 GLY 295 H -0.29 0.60 -0.57 -0.55 8.43 7.62 3i8vA1 GLY 295 HA2 -0.96 0.03 0.24 -0.51 4.01 2.82 3i8vA1 GLY 295 HA3 -0.62 0.13 0.44 -0.51 4.01 3.45 3i8vA1 VAL 296 H -0.03 0.13 -0.57 -0.55 8.24 7.22 3i8vA1 VAL 296 HA -0.06 0.18 0.87 -0.75 4.13 4.36 3i8vA1 VAL 296 HB -0.01 0.07 0.03 -0.04 2.12 2.17 3i8vA1 VAL 296 HG13 -0.03 0.02 -0.25 -0.04 0.97 0.67 3i8vA1 VAL 296 HG23 0.04 0.03 -0.16 -0.04 0.95 0.82 3i8vA1 LYS 297 H -0.03 0.16 0.11 -0.55 8.42 8.10 3i8vA1 LYS 297 HA -0.02 0.01 0.53 -0.75 4.32 4.09 3i8vA1 LYS 297 HB2 -0.02 0.04 0.11 -0.04 1.87 1.95 3i8vA1 LYS 297 HB3 -0.01 0.03 0.06 -0.04 1.79 1.83 3i8vA1 LYS 297 HG2 -0.00 -0.03 -0.15 -0.04 1.46 1.23 3i8vA1 LYS 297 HG3 -0.02 0.01 0.02 -0.04 1.46 1.43 3i8vA1 LYS 297 HD2 -0.02 0.02 -0.01 -0.04 1.69 1.64 3i8vA1 LYS 297 HD3 -0.01 0.02 -0.04 -0.04 1.68 1.60 3i8vA1 LYS 297 HE2 -0.00 -0.05 -0.12 -0.04 2.99 2.78 3i8vA1 LYS 297 HE3 -0.01 0.01 -0.04 -0.04 2.99 2.91 3i8vA1 THR 298 H 0.01 0.20 0.18 -0.55 8.28 8.12 3i8vA1 THR 298 HA 0.04 0.14 0.64 -0.75 4.39 4.45 3i8vA1 THR 298 HB 0.09 0.19 -0.15 -0.04 4.32 4.41 3i8vA1 THR 298 HG23 0.12 -0.01 -0.01 -0.04 1.22 1.28 3i8vA1 ASP 299 H 0.03 0.25 0.09 -0.55 8.40 8.23 3i8vA1 ASP 299 HA 0.01 0.20 0.90 -0.75 4.63 4.98 3i8vA1 ASP 299 HB2 0.02 0.04 0.09 -0.04 2.71 2.82 3i8vA1 ASP 299 HB3 0.01 0.02 0.21 -0.04 2.70 2.90 3i8vA1 GLN 300 H 0.04 0.15 -0.26 -0.55 8.47 7.85 3i8vA1 GLN 300 HA -0.05 0.18 0.77 -0.75 4.36 4.51 3i8vA1 GLN 300 HB2 0.03 0.11 0.18 -0.04 2.15 2.43 3i8vA1 GLN 300 HB3 -0.19 -0.05 0.17 -0.04 2.02 1.91 3i8vA1 GLN 300 HG2 -0.00 0.18 -0.23 -0.04 2.40 2.31 3i8vA1 GLN 300 HG3 0.05 -0.09 -0.24 -0.04 2.39 2.07 3i8vA1 GLN 300 HE21 0.18 0.02 -0.07 -0.04 6.97 7.07 3i8vA1 GLN 300 HE22 0.13 0.02 0.01 -0.04 7.69 7.80 3i8vA1 GLU 301 H 0.02 0.26 -0.15 -0.55 8.60 8.18 3i8vA1 GLU 301 HA 0.17 0.11 0.25 -0.75 4.29 4.07 3i8vA1 GLU 301 HB2 0.04 0.11 0.08 -0.04 2.09 2.28 3i8vA1 GLU 301 HB3 0.04 0.01 0.06 -0.04 1.99 2.05 3i8vA1 GLU 301 HG2 0.14 0.01 -0.18 -0.04 2.34 2.27 3i8vA1 GLU 301 HG3 0.11 -0.01 0.04 -0.04 2.34 2.44 3i8vA1 GLU 302 H -0.00 0.11 -0.16 -0.55 8.60 8.00 3i8vA1 GLU 302 HA 0.06 0.15 0.53 -0.75 4.29 4.27 3i8vA1 GLU 302 HB2 -0.03 -0.02 0.07 -0.04 2.09 2.07 3i8vA1 GLU 302 HB3 -0.02 0.07 -0.01 -0.04 1.99 1.99 3i8vA1 GLU 302 HG2 0.01 -0.04 -0.00 -0.04 2.34 2.27 3i8vA1 GLU 302 HG3 0.00 0.06 0.00 -0.04 2.34 2.36 3i8vA1 LEU 303 H -0.16 0.09 -0.15 -0.55 8.37 7.60 3i8vA1 LEU 303 HA -0.21 0.08 0.47 -0.75 4.35 3.95 3i8vA1 LEU 303 HB2 -0.70 0.08 0.13 -0.04 1.64 1.10 3i8vA1 LEU 303 HB3 -1.48 0.03 0.01 -0.04 1.64 0.16 3i8vA1 LEU 303 HG -0.23 -0.08 0.02 -0.04 1.64 1.32 3i8vA1 LEU 303 HD13 -0.31 0.01 0.01 -0.04 0.93 0.60 3i8vA1 LEU 303 HD23 -0.15 0.01 0.00 -0.04 0.89 0.71 3i8vA1 LEU 304 H -0.09 0.42 -0.22 -0.55 8.37 7.93 3i8vA1 LEU 304 HA 0.11 0.05 0.44 -0.75 4.35 4.21 3i8vA1 LEU 304 HB2 0.11 0.07 -0.02 -0.04 1.64 1.75 3i8vA1 LEU 304 HB3 0.09 0.04 0.05 -0.04 1.64 1.78 3i8vA1 LEU 304 HG -0.42 0.00 -0.22 -0.04 1.64 0.96 3i8vA1 LEU 304 HD13 -0.01 -0.01 -0.06 -0.04 0.93 0.80 3i8vA1 LEU 304 HD23 0.19 0.03 -0.15 -0.04 0.89 0.91 3i8vA1 ALA 305 H 0.01 0.46 -0.14 -0.55 8.40 8.18 3i8vA1 ALA 305 HA -0.44 0.03 0.37 -0.75 4.34 3.55 3i8vA1 ALA 305 HB3 0.23 0.03 0.10 -0.04 1.41 1.73 3i8vA1 GLN 306 H -0.04 0.36 -0.34 -0.55 8.47 7.91 3i8vA1 GLN 306 HA -0.00 0.05 0.44 -0.75 4.36 4.09 3i8vA1 GLN 306 HB2 -0.01 0.02 0.10 -0.04 2.15 2.22 3i8vA1 GLN 306 HB3 -0.01 0.10 0.16 -0.04 2.02 2.22 3i8vA1 GLN 306 HG2 0.01 0.01 -0.16 -0.04 2.40 2.22 3i8vA1 GLN 306 HG3 0.01 -0.02 0.02 -0.04 2.39 2.36 3i8vA1 GLN 306 HE21 -0.01 -0.03 -0.01 -0.04 6.97 6.88 3i8vA1 GLN 306 HE22 0.01 0.05 0.01 -0.04 7.69 7.72 3i8vA1 GLU 307 H 0.02 0.42 -0.05 -0.55 8.60 8.44 3i8vA1 GLU 307 HA 0.02 0.00 0.46 -0.75 4.29 4.02 3i8vA1 GLU 307 HB2 0.09 0.09 0.19 -0.04 2.09 2.42 3i8vA1 GLU 307 HB3 0.01 0.01 -0.01 -0.04 1.99 1.95 3i8vA1 GLU 307 HG2 0.17 -0.01 0.07 -0.04 2.34 2.52 3i8vA1 GLU 307 HG3 0.06 0.09 0.05 -0.04 2.34 2.50 3i8vA1 LEU 308 H -0.12 0.46 -0.34 -0.55 8.37 7.83 3i8vA1 LEU 308 HA -0.07 0.02 0.30 -0.75 4.35 3.85 3i8vA1 LEU 308 HB2 -0.35 0.07 0.08 -0.04 1.64 1.40 3i8vA1 LEU 308 HB3 -0.16 -0.04 0.06 -0.04 1.64 1.46 3i8vA1 LEU 308 HG -0.25 0.12 -0.01 -0.04 1.64 1.46 3i8vA1 LEU 308 HD13 -0.71 -0.02 -0.10 -0.04 0.93 0.06 3i8vA1 LEU 308 HD23 -0.08 -0.01 -0.08 -0.04 0.89 0.68 3i8vA1 GLU 309 H -0.03 0.41 -0.44 -0.55 8.60 8.01 3i8vA1 GLU 309 HA 0.02 0.02 0.50 -0.75 4.29 4.07 3i8vA1 GLU 309 HB2 0.01 0.19 0.12 -0.04 2.09 2.37 3i8vA1 GLU 309 HB3 0.02 -0.08 0.06 -0.04 1.99 1.95 3i8vA1 GLU 309 HG2 0.03 -0.07 0.06 -0.04 2.34 2.31 3i8vA1 GLU 309 HG3 0.01 0.28 0.15 -0.04 2.34 2.74 3i8vA1 ASN 310 H 0.01 0.46 -0.30 -0.55 8.53 8.16 3i8vA1 ASN 310 HA 0.04 0.10 0.66 -0.75 4.76 4.81 3i8vA1 ASN 310 HB2 0.02 0.16 0.08 -0.04 2.88 3.10 3i8vA1 ASN 310 HB3 0.03 -0.13 0.04 -0.04 2.79 2.69 3i8vA1 ASN 310 HD21 0.02 -0.04 -0.04 -0.04 7.03 6.93 3i8vA1 ASN 310 HD22 0.02 0.01 0.06 -0.04 7.74 7.79 3i8vA1 LEU 311 H 0.03 0.55 -0.47 -0.55 8.37 7.94 3i8vA1 LEU 311 HA 0.05 -0.02 0.27 -0.75 4.35 3.90 3i8vA1 LEU 311 HB2 0.02 0.13 0.14 -0.04 1.64 1.89 3i8vA1 LEU 311 HB3 0.08 -0.02 0.05 -0.04 1.64 1.71 3i8vA1 LEU 311 HG 0.11 0.02 -0.26 -0.04 1.64 1.47 3i8vA1 LEU 311 HD13 -0.02 -0.02 -0.00 -0.04 0.93 0.85 3i8vA1 LEU 311 HD23 -0.00 -0.01 -0.16 -0.04 0.89 0.68 3i8vA1 ASN 312 H 0.10 0.12 -0.38 -0.55 8.53 7.82 3i8vA1 ASN 312 HA 0.14 0.17 0.47 -0.75 4.76 4.78 3i8vA1 ASN 312 HB2 0.07 -0.01 0.02 -0.04 2.88 2.93 3i8vA1 ASN 312 HB3 0.04 0.02 0.14 -0.04 2.79 2.95 3i8vA1 ASN 312 HD21 0.10 0.00 -0.01 -0.04 7.03 7.08 3i8vA1 ASN 312 HD22 0.07 -0.01 0.00 -0.04 7.74 7.77 3i8vA1 LYS 313 H 0.10 0.63 -0.37 -0.55 8.42 8.23 3i8vA1 LYS 313 HA 0.13 0.18 0.92 -0.75 4.32 4.80 3i8vA1 LYS 313 HB2 0.08 0.12 0.05 -0.04 1.87 2.07 3i8vA1 LYS 313 HB3 0.11 -0.21 0.01 -0.04 1.79 1.65 3i8vA1 LYS 313 HG2 0.07 0.06 -0.10 -0.04 1.46 1.45 3i8vA1 LYS 313 HG3 0.06 -0.01 -0.22 -0.04 1.46 1.25 3i8vA1 LYS 313 HD2 0.05 -0.03 -0.05 -0.04 1.69 1.62 3i8vA1 LYS 313 HD3 0.06 -0.03 -0.03 -0.04 1.68 1.63 3i8vA1 LYS 313 HE2 0.04 -0.01 -0.04 -0.04 2.99 2.94 3i8vA1 LYS 313 HE3 0.04 0.07 -0.04 -0.04 2.99 3.02 3i8vA1 TRP 314 H 0.33 0.16 0.15 -0.55 7.97 8.06 3i8vA1 TRP 314 HA 0.00 0.15 0.48 -0.75 4.62 4.50 3i8vA1 TRP 314 HB2 -0.01 0.01 0.15 -0.04 3.23 3.34 3i8vA1 TRP 314 HB3 -0.02 -0.03 0.03 -0.04 3.23 3.18 3i8vA1 TRP 314 HD1 -0.08 -0.01 -0.03 -0.04 7.22 7.06 3i8vA1 TRP 314 HE1 -0.28 0.11 -0.20 -0.04 10.20 9.79 3i8vA1 TRP 314 HE3 0.01 -0.01 -0.04 -0.04 7.59 7.51 3i8vA1 TRP 314 HZ2 -0.32 0.02 -0.05 -0.04 7.44 7.05 3i8vA1 TRP 314 HZ3 0.03 0.18 0.06 -0.04 7.13 7.36 3i8vA1 TRP 314 HH2 0.16 0.01 -0.09 -0.04 7.19 7.23 3i8vA1 GLY 315 H 0.15 0.01 -0.23 -0.55 8.43 7.82 3i8vA1 GLY 315 HA2 0.03 0.09 0.41 -0.51 4.01 4.03 3i8vA1 GLY 315 HA3 0.06 -0.05 0.25 -0.51 4.01 3.77 3i8vA1 LEU 316 H 0.02 0.34 -0.47 -0.55 8.37 7.72 3i8vA1 LEU 316 HA 0.00 -0.04 0.45 -0.75 4.35 4.02 3i8vA1 LEU 316 HB2 0.02 0.29 -0.02 -0.04 1.64 1.88 3i8vA1 LEU 316 HB3 -0.04 0.05 -0.02 -0.04 1.64 1.59 3i8vA1 LEU 316 HG -0.00 0.06 -0.20 -0.04 1.64 1.46 3i8vA1 LEU 316 HD13 -0.05 -0.05 -0.36 -0.04 0.93 0.42 3i8vA1 LEU 316 HD23 -0.02 -0.03 -0.17 -0.04 0.89 0.64 3i8vA1 ASN 317 H -0.00 0.16 0.13 -0.55 8.53 8.26 3i8vA1 ASN 317 HA 0.03 0.13 0.88 -0.75 4.76 5.05 3i8vA1 ASN 317 HB2 0.01 0.10 0.08 -0.04 2.88 3.03 3i8vA1 ASN 317 HB3 -0.00 0.01 0.20 -0.04 2.79 2.96 3i8vA1 ASN 317 HD21 -0.06 -0.02 -0.02 -0.04 7.03 6.88 3i8vA1 ASN 317 HD22 -0.02 0.05 0.00 -0.04 7.74 7.73 3i8vA1 ILE 318 H -0.05 0.28 -0.02 -0.55 8.25 7.91 3i8vA1 ILE 318 HA -0.10 0.11 0.33 -0.75 4.18 3.77 3i8vA1 ILE 318 HB -0.10 0.12 -0.01 -0.04 1.89 1.86 3i8vA1 ILE 318 HG12 -0.12 0.04 -0.11 -0.04 1.49 1.26 3i8vA1 ILE 318 HG13 -0.16 -0.12 -0.04 -0.04 1.21 0.85 3i8vA1 ILE 318 HG23 -0.31 0.00 -0.10 -0.04 0.93 0.49 3i8vA1 ILE 318 HD13 -0.09 0.03 -0.13 -0.04 0.88 0.64 3i8vA1 PHE 319 H -0.02 0.08 -0.28 -0.55 8.34 7.57 3i8vA1 PHE 319 HA -0.20 0.06 0.28 -0.75 4.62 4.01 3i8vA1 PHE 319 HB2 -0.23 0.04 0.04 -0.04 3.15 2.97 3i8vA1 PHE 319 HB3 -0.24 0.02 0.08 -0.04 3.06 2.88 3i8vA1 PHE 319 HD2 -0.32 -0.01 0.01 -0.04 7.28 6.93 3i8vA1 PHE 319 HE2 -0.80 0.03 -0.02 -0.04 7.38 6.55 3i8vA1 PHE 319 HZ -2.71 0.02 -0.08 -0.04 7.32 4.51 3i8vA1 VAL 321 HA -0.03 -0.05 0.23 -0.75 4.13 3.53 3i8vA1 VAL 321 HB -0.09 0.05 0.07 -0.04 2.12 2.11 3i8vA1 VAL 321 HG13 -0.05 -0.02 -0.19 -0.04 0.97 0.68 3i8vA1 VAL 321 HG23 -0.05 0.05 -0.07 -0.04 0.95 0.84 3i8vA1 SER 322 H -0.13 0.79 -0.56 -0.55 8.46 8.02 3i8vA1 SER 322 HA -0.07 -0.12 0.28 -0.75 4.49 3.83 3i8vA1 SER 322 HB2 -0.13 0.03 0.07 -0.04 3.95 3.89 3i8vA1 SER 322 HB3 -0.11 0.20 0.15 -0.04 3.93 4.13 3i8vA1 ASP 323 H -0.20 0.62 0.21 -0.55 8.40 8.48 3i8vA1 ASP 323 HA -0.07 0.03 0.42 -0.75 4.63 4.26 3i8vA1 ASP 323 HB2 -0.57 0.02 -0.01 -0.04 2.71 2.10 3i8vA1 ASP 323 HB3 -0.17 -0.03 -0.03 -0.04 2.70 2.43 3i8vA1 TYR 324 H -0.17 0.27 -0.39 -0.55 8.29 7.45 3i8vA1 TYR 324 HA -0.00 0.06 0.40 -0.75 4.56 4.26 3i8vA1 TYR 324 HB2 -0.03 0.13 -0.03 -0.04 3.06 3.10 3i8vA1 TYR 324 HB3 -0.00 -0.05 0.04 -0.04 2.98 2.93 3i8vA1 TYR 324 HD2 -0.02 0.06 -0.25 -0.04 7.15 6.90 3i8vA1 TYR 324 HE2 -0.02 0.03 -0.08 -0.04 6.85 6.75 3i8vA1 ALA 325 H 0.03 0.37 -0.33 -0.55 8.40 7.92 3i8vA1 ALA 325 HA 0.07 0.18 0.78 -0.75 4.34 4.61 3i8vA1 ALA 325 HB3 0.02 -0.01 -0.08 -0.04 1.41 1.30 3i8vA1 GLY 326 H 0.04 0.22 -0.31 -0.55 8.43 7.84 3i8vA1 GLY 326 HA2 0.01 0.05 0.30 -0.51 4.01 3.86 3i8vA1 GLY 326 HA3 0.01 0.06 0.37 -0.51 4.01 3.94 3i8vA1 GLY 327 H -0.02 0.59 -0.15 -0.55 8.43 8.31 3i8vA1 GLY 327 HA2 -0.04 -0.05 0.28 -0.51 4.01 3.69 3i8vA1 GLY 327 HA3 -0.02 0.14 0.58 -0.51 4.01 4.20 3i8vA1 ARG 328 H -0.02 0.54 -0.45 -0.55 8.46 7.98 3i8vA1 ARG 328 HA -0.03 0.14 0.72 -0.75 4.34 4.41 3i8vA1 ARG 328 HB2 -0.01 0.21 0.15 -0.04 1.90 2.21 3i8vA1 ARG 328 HB3 -0.02 -0.16 0.15 -0.04 1.80 1.73 3i8vA1 ARG 328 HG2 -0.01 0.12 -0.14 -0.04 1.67 1.60 3i8vA1 ARG 328 HG3 -0.01 -0.02 0.02 -0.04 1.67 1.62 3i8vA1 ARG 328 HD2 -0.02 -0.10 0.02 -0.04 3.22 3.08 3i8vA1 ARG 328 HD3 -0.02 0.04 -0.09 -0.04 3.22 3.12 3i8vA1 SER 329 H -0.06 0.30 -0.52 -0.55 8.46 7.63 3i8vA1 SER 329 HA -0.05 0.10 0.28 -0.75 4.49 4.06 3i8vA1 SER 329 HB2 -0.10 0.05 -0.05 -0.04 3.95 3.81 3i8vA1 SER 329 HB3 -0.10 -0.00 -0.02 -0.04 3.93 3.77 3i8vA1 LEU 330 H -0.09 0.12 -0.18 -0.55 8.37 7.67 3i8vA1 LEU 330 HA -0.09 0.08 0.31 -0.75 4.35 3.90 3i8vA1 LEU 330 HB2 -0.20 0.07 0.09 -0.04 1.64 1.56 3i8vA1 LEU 330 HB3 -0.10 -0.03 0.07 -0.04 1.64 1.54 3i8vA1 LEU 330 HG -0.05 0.01 -0.25 -0.04 1.64 1.31 3i8vA1 LEU 330 HD13 -0.10 -0.02 -0.12 -0.04 0.93 0.65 3i8vA1 LEU 330 HD23 -0.13 0.02 -0.05 -0.04 0.89 0.69 3i8vA1 THR 331 H -0.03 0.05 -0.22 -0.55 8.28 7.53 3i8vA1 THR 331 HA -0.00 0.06 0.38 -0.75 4.39 4.07 3i8vA1 THR 331 HB -0.02 0.04 0.02 -0.04 4.32 4.32 3i8vA1 THR 331 HG23 -0.02 0.01 -0.09 -0.04 1.22 1.08 3i8vA1 CYS 332 H -0.00 0.52 -0.20 -0.55 8.50 8.27 3i8vA1 CYS 332 HA 0.08 0.15 0.38 -0.75 4.58 4.44 3i8vA1 CYS 332 HB2 0.03 0.01 0.06 -0.04 2.97 3.02 3i8vA1 CYS 332 HB3 0.00 -0.02 0.10 -0.04 2.97 3.02 3i8vA1 ILE 333 H -0.00 0.62 -0.04 -0.55 8.25 8.28 3i8vA1 ILE 333 HA 0.01 0.01 0.28 -0.75 4.18 3.73 3i8vA1 ILE 333 HB -0.03 0.10 0.12 -0.04 1.89 2.03 3i8vA1 ILE 333 HG12 -0.03 0.03 -0.04 -0.04 1.49 1.41 3i8vA1 ILE 333 HG13 -0.02 -0.01 0.02 -0.04 1.21 1.16 3i8vA1 ILE 333 HG23 -0.03 0.02 -0.09 -0.04 0.93 0.79 3i8vA1 ILE 333 HD13 -0.03 -0.01 -0.06 -0.04 0.88 0.74 3i8vA1 MET 334 H 0.02 0.54 -0.21 -0.55 8.47 8.28 3i8vA1 MET 334 HA 0.08 0.02 0.37 -0.75 4.52 4.24 3i8vA1 MET 334 HB2 -0.00 0.09 0.09 -0.04 2.15 2.29 3i8vA1 MET 334 HB3 -0.02 0.03 0.05 -0.04 2.03 2.05 3i8vA1 MET 334 HG2 -0.38 -0.05 -0.15 -0.04 2.63 2.01 3i8vA1 MET 334 HG3 0.06 -0.02 -0.02 -0.04 2.56 2.53 3i8vA1 MET 334 HE3 0.03 -0.01 -0.12 -0.04 2.10 1.96 3i8vA1 TYR 335 H 0.16 0.63 -0.12 -0.55 8.29 8.41 3i8vA1 TYR 335 HA 0.01 -0.06 0.43 -0.75 4.56 4.19 3i8vA1 TYR 335 HB2 0.01 0.02 0.10 -0.04 3.06 3.16 3i8vA1 TYR 335 HB3 0.04 0.26 0.14 -0.04 2.98 3.38 3i8vA1 TYR 335 HD2 0.07 0.03 -0.20 -0.04 7.15 7.01 3i8vA1 TYR 335 HE2 0.06 0.08 -0.06 -0.04 6.85 6.89 3i8vA1 MET 336 H 0.16 0.66 -0.13 -0.55 8.47 8.61 3i8vA1 MET 336 HA -0.02 -0.03 0.30 -0.75 4.52 4.02 3i8vA1 MET 336 HB2 0.04 0.09 0.13 -0.04 2.15 2.37 3i8vA1 MET 336 HB3 0.03 -0.04 0.03 -0.04 2.03 2.01 3i8vA1 MET 336 HG2 0.23 0.27 0.04 -0.04 2.63 3.13 3i8vA1 MET 336 HG3 0.06 -0.06 -0.02 -0.04 2.56 2.50 3i8vA1 MET 336 HE3 0.16 -0.01 -0.00 -0.04 2.10 2.21 3i8vA1 ILE 337 H 0.02 0.66 -0.13 -0.55 8.25 8.25 3i8vA1 ILE 337 HA -0.23 0.03 0.42 -0.75 4.18 3.65 3i8vA1 ILE 337 HB 0.09 0.09 0.11 -0.04 1.89 2.13 3i8vA1 ILE 337 HG12 -0.78 -0.01 -0.02 -0.04 1.49 0.64 3i8vA1 ILE 337 HG13 -0.15 0.10 0.04 -0.04 1.21 1.16 3i8vA1 ILE 337 HG23 -0.16 -0.02 -0.17 -0.04 0.93 0.54 3i8vA1 ILE 337 HD13 -0.02 -0.02 -0.17 -0.04 0.88 0.63 3i8vA1 PHE 338 H 0.27 0.63 -0.17 -0.55 8.34 8.52 3i8vA1 PHE 338 HA -0.00 0.00 0.44 -0.75 4.62 4.31 3i8vA1 PHE 338 HB2 -0.04 0.22 0.15 -0.04 3.15 3.44 3i8vA1 PHE 338 HB3 -0.02 -0.16 -0.03 -0.04 3.06 2.81 3i8vA1 PHE 338 HD2 0.03 0.02 -0.09 -0.04 7.28 7.20 3i8vA1 PHE 338 HE2 0.07 0.00 -0.12 -0.04 7.38 7.29 3i8vA1 PHE 338 HZ 0.14 0.01 -0.10 -0.04 7.32 7.33 3i8vA1 GLN 339 H -0.09 0.64 -0.10 -0.55 8.47 8.37 3i8vA1 GLN 339 HA -0.05 -0.07 0.56 -0.75 4.36 4.05 3i8vA1 GLN 339 HB2 -0.14 0.14 0.14 -0.04 2.15 2.25 3i8vA1 GLN 339 HB3 -0.08 -0.03 0.01 -0.04 2.02 1.88 3i8vA1 GLN 339 HG2 -0.63 0.09 0.04 -0.04 2.40 1.86 3i8vA1 GLN 339 HG3 -0.62 0.03 -0.03 -0.04 2.39 1.72 3i8vA1 GLN 339 HE21 0.03 -0.05 -0.01 -0.04 6.97 6.90 3i8vA1 GLN 339 HE22 -0.23 0.05 -0.03 -0.04 7.69 7.44 3i8vA1 GLU 340 H -0.03 0.69 -0.04 -0.55 8.60 8.68 3i8vA1 GLU 340 HA 0.02 -0.01 0.36 -0.75 4.29 3.90 3i8vA1 GLU 340 HB2 0.00 0.07 0.14 -0.04 2.09 2.26 3i8vA1 GLU 340 HB3 -0.04 0.09 0.17 -0.04 1.99 2.17 3i8vA1 GLU 340 HG2 0.15 -0.01 -0.05 -0.04 2.34 2.38 3i8vA1 GLU 340 HG3 0.12 0.01 -0.14 -0.04 2.34 2.29 3i8vA1 ARG 341 H -0.02 0.43 -0.33 -0.55 8.46 7.98 3i8vA1 ARG 341 HA 0.03 0.18 0.74 -0.75 4.34 4.54 3i8vA1 ARG 341 HB2 -0.09 -0.02 0.04 -0.04 1.90 1.80 3i8vA1 ARG 341 HB3 -0.01 -0.07 0.12 -0.04 1.80 1.80 3i8vA1 ARG 341 HG2 0.11 0.02 -0.07 -0.04 1.67 1.68 3i8vA1 ARG 341 HG3 0.07 0.08 -0.05 -0.04 1.67 1.72 3i8vA1 ARG 341 HD2 -0.01 -0.02 -0.08 -0.04 3.22 3.07 3i8vA1 ARG 341 HD3 0.04 -0.07 -0.05 -0.04 3.22 3.10 3i8vA1 ASP 342 H -0.01 0.47 -0.52 -0.55 8.40 7.80 3i8vA1 ASP 342 HA 0.01 -0.00 0.39 -0.75 4.63 4.27 3i8vA1 ASP 342 HB2 0.00 0.09 -0.20 -0.04 2.71 2.56 3i8vA1 ASP 342 HB3 -0.01 0.08 0.10 -0.04 2.70 2.83 3i8vA1 LEU 343 H -0.03 0.55 -0.12 -0.55 8.37 8.22 3i8vA1 LEU 343 HA 0.07 0.07 0.35 -0.75 4.35 4.08 3i8vA1 LEU 343 HB2 -0.34 0.01 0.05 -0.04 1.64 1.32 3i8vA1 LEU 343 HB3 -0.05 -0.04 -0.01 -0.04 1.64 1.50 3i8vA1 LEU 343 HG -0.14 0.07 -0.14 -0.04 1.64 1.39 3i8vA1 LEU 343 HD13 -0.70 0.00 -0.10 -0.04 0.93 0.09 3i8vA1 LEU 343 HD23 0.09 -0.01 -0.05 -0.04 0.89 0.89 3i8vA1 LEU 344 H 0.12 0.20 -0.20 -0.55 8.37 7.94 3i8vA1 LEU 344 HA 0.19 0.09 0.49 -0.75 4.35 4.36 3i8vA1 LEU 344 HB2 0.07 -0.03 0.02 -0.04 1.64 1.66 3i8vA1 LEU 344 HB3 0.10 0.21 0.04 -0.04 1.64 1.95 3i8vA1 LEU 344 HG 0.15 -0.03 -0.10 -0.04 1.64 1.62 3i8vA1 LEU 344 HD13 0.04 0.00 -0.04 -0.04 0.93 0.90 3i8vA1 LEU 344 HD23 0.20 0.02 -0.11 -0.04 0.89 0.95 3i8vA1 LYS 345 H 0.05 0.17 -0.19 -0.55 8.42 7.89 3i8vA1 LYS 345 HA 0.03 0.06 0.51 -0.75 4.32 4.17 3i8vA1 LYS 345 HB2 0.01 0.10 0.14 -0.04 1.87 2.07 3i8vA1 LYS 345 HB3 -0.01 0.03 0.01 -0.04 1.79 1.78 3i8vA1 LYS 345 HG2 0.02 0.01 0.02 -0.04 1.46 1.46 3i8vA1 LYS 345 HG3 0.03 -0.07 -0.02 -0.04 1.46 1.35 3i8vA1 LYS 345 HD2 0.01 0.03 0.03 -0.04 1.69 1.72 3i8vA1 LYS 345 HD3 0.01 0.02 0.02 -0.04 1.68 1.68 3i8vA1 LYS 345 HE2 0.02 -0.00 -0.00 -0.04 2.99 2.96 3i8vA1 LYS 345 HE3 0.02 -0.03 -0.01 -0.04 2.99 2.93 3i8vA1 LYS 346 H -0.01 0.45 -0.06 -0.55 8.42 8.24 3i8vA1 LYS 346 HA -0.18 0.03 0.32 -0.75 4.32 3.73 3i8vA1 LYS 346 HB2 -0.13 0.02 0.09 -0.04 1.87 1.81 3i8vA1 LYS 346 HB3 -0.57 -0.10 0.01 -0.04 1.79 1.09 3i8vA1 LYS 346 HG2 -0.13 -0.07 0.05 -0.04 1.46 1.27 3i8vA1 LYS 346 HG3 -0.07 0.24 0.11 -0.04 1.46 1.70 3i8vA1 LYS 346 HD2 -0.03 0.05 -0.08 -0.04 1.69 1.59 3i8vA1 LYS 346 HD3 -0.11 -0.15 0.01 -0.04 1.68 1.39 3i8vA1 LYS 346 HE2 -0.04 -0.10 0.01 -0.04 2.99 2.83 3i8vA1 LYS 346 HE3 -0.03 0.01 0.02 -0.04 2.99 2.94 3i8vA1 PHE 347 H 0.13 0.30 -0.47 -0.55 8.34 7.74 3i8vA1 PHE 347 HA 0.04 0.17 0.85 -0.75 4.62 4.93 3i8vA1 PHE 347 HB2 0.09 0.13 -0.00 -0.04 3.15 3.32 3i8vA1 PHE 347 HB3 0.09 -0.06 0.06 -0.04 3.06 3.11 3i8vA1 PHE 347 HD2 0.03 0.06 -0.04 -0.04 7.28 7.29 3i8vA1 PHE 347 HE2 -0.01 -0.02 -0.10 -0.04 7.38 7.21 3i8vA1 PHE 347 HZ 0.01 -0.24 -0.40 -0.04 7.32 6.64 3i8vA1 ARG 348 H 0.07 0.23 -0.27 -0.55 8.46 7.95 3i8vA1 ARG 348 HA 0.06 0.00 0.32 -0.75 4.34 3.97 3i8vA1 ARG 348 HB2 0.08 0.11 -0.22 -0.04 1.90 1.82 3i8vA1 ARG 348 HB3 0.05 -0.08 0.13 -0.04 1.80 1.87 3i8vA1 ARG 348 HG2 0.02 -0.00 0.02 -0.04 1.67 1.67 3i8vA1 ARG 348 HG3 0.02 0.06 -0.19 -0.04 1.67 1.52 3i8vA1 ARG 348 HD2 0.02 -0.05 -0.01 -0.04 3.22 3.15 3i8vA1 ARG 348 HD3 0.01 -0.03 -0.02 -0.04 3.22 3.14 3i8vA1 ILE 349 H 0.12 0.53 0.05 -0.55 8.25 8.40 3i8vA1 ILE 349 HA 0.06 0.19 0.70 -0.75 4.18 4.38 3i8vA1 ILE 349 HB 0.14 -0.16 0.10 -0.04 1.89 1.93 3i8vA1 ILE 349 HG12 0.11 0.31 -0.03 -0.04 1.49 1.84 3i8vA1 ILE 349 HG13 0.22 -0.06 -0.31 -0.04 1.21 1.02 3i8vA1 ILE 349 HG23 0.01 0.01 -0.13 -0.04 0.93 0.77 3i8vA1 ILE 349 HD13 0.26 -0.04 -0.15 -0.04 0.88 0.90 3i8vA1 PRO 350 HA 0.05 0.06 0.40 -0.51 4.44 4.44 3i8vA1 PRO 350 HB2 0.04 -0.20 0.06 -0.04 2.28 2.14 3i8vA1 PRO 350 HB3 0.04 0.06 0.10 -0.04 2.02 2.18 3i8vA1 PRO 350 HG2 0.02 0.04 0.07 -0.04 2.03 2.12 3i8vA1 PRO 350 HG3 0.03 0.10 0.06 -0.04 2.03 2.18 3i8vA1 PRO 350 HD2 0.02 0.05 0.17 -0.04 3.68 3.87 3i8vA1 PRO 350 HD3 0.04 0.44 0.34 -0.04 3.65 4.42 3i8vA1 VAL 351 H 0.07 0.18 0.20 -0.55 8.24 8.13 3i8vA1 VAL 351 HA 0.11 0.12 0.34 -0.75 4.13 3.94 3i8vA1 VAL 351 HB 0.13 0.03 -0.08 -0.04 2.12 2.16 3i8vA1 VAL 351 HG13 0.16 0.02 0.05 -0.04 0.97 1.16 3i8vA1 VAL 351 HG23 0.07 -0.01 0.10 -0.04 0.95 1.08 3i8vA1 ASP 352 H 0.07 0.12 -0.08 -0.55 8.40 7.95 3i8vA1 ASP 352 HA 0.05 0.08 0.44 -0.75 4.63 4.45 3i8vA1 ASP 352 HB2 0.11 0.02 0.06 -0.04 2.71 2.86 3i8vA1 ASP 352 HB3 0.07 0.08 0.13 -0.04 2.70 2.94 3i8vA1 THR 353 H 0.05 0.05 -0.37 -0.55 8.28 7.46 3i8vA1 THR 353 HA 0.05 0.31 0.43 -0.75 4.39 4.43 3i8vA1 THR 353 HB 0.01 0.15 -0.06 -0.04 4.32 4.39 3i8vA1 THR 353 HG23 -0.01 0.02 -0.59 -0.04 1.22 0.61 3i8vA1 MET 354 H 0.04 0.45 -0.20 -0.55 8.47 8.21 3i8vA1 MET 354 HA -0.02 0.03 0.38 -0.75 4.52 4.15 3i8vA1 MET 354 HB2 0.02 0.04 -0.01 -0.04 2.15 2.17 3i8vA1 MET 354 HB3 0.08 0.07 0.12 -0.04 2.03 2.26 3i8vA1 MET 354 HG2 -0.06 -0.02 -0.08 -0.04 2.63 2.43 3i8vA1 MET 354 HG3 -0.07 -0.03 -0.19 -0.04 2.56 2.23 3i8vA1 MET 354 HE3 -0.88 -0.00 -0.10 -0.04 2.10 1.08 3i8vA1 VAL 355 H 0.06 0.63 -0.04 -0.55 8.24 8.34 3i8vA1 VAL 355 HA 0.03 -0.01 0.39 -0.75 4.13 3.79 3i8vA1 VAL 355 HB 0.02 0.06 0.15 -0.04 2.12 2.31 3i8vA1 VAL 355 HG13 -0.05 -0.01 -0.07 -0.04 0.97 0.81 3i8vA1 VAL 355 HG23 -0.01 0.03 0.05 -0.04 0.95 0.97 3i8vA1 THR 356 H 0.05 0.60 -0.13 -0.55 8.28 8.25 3i8vA1 THR 356 HA 0.02 -0.05 0.37 -0.75 4.39 3.97 3i8vA1 THR 356 HB 0.07 0.30 0.18 -0.04 4.32 4.83 3i8vA1 THR 356 HG23 0.05 -0.02 -0.08 -0.04 1.22 1.13 3i8vA1 TYR 357 H 0.14 0.63 -0.08 -0.55 8.29 8.43 3i8vA1 TYR 357 HA -0.00 0.03 0.46 -0.75 4.56 4.29 3i8vA1 TYR 357 HB2 -0.05 0.15 0.24 -0.04 3.06 3.36 3i8vA1 TYR 357 HB3 -0.06 0.07 0.17 -0.04 2.98 3.12 3i8vA1 TYR 357 HD2 -0.02 0.07 -0.17 -0.04 7.15 6.99 3i8vA1 TYR 357 HE2 0.08 -0.03 -0.16 -0.04 6.85 6.70 3i8vA1 MET 358 H 0.08 0.58 -0.18 -0.55 8.47 8.40 3i8vA1 MET 358 HA -0.01 0.01 0.29 -0.75 4.52 4.05 3i8vA1 MET 358 HB2 0.02 0.09 0.16 -0.04 2.15 2.37 3i8vA1 MET 358 HB3 0.00 -0.13 -0.01 -0.04 2.03 1.85 3i8vA1 MET 358 HG2 0.03 -0.05 -0.04 -0.04 2.63 2.53 3i8vA1 MET 358 HG3 0.05 0.25 0.01 -0.04 2.56 2.83 3i8vA1 MET 358 HE3 0.12 0.00 -0.18 -0.04 2.10 2.01 3i8vA1 LEU 359 H -0.02 0.68 -0.03 -0.55 8.37 8.45 3i8vA1 LEU 359 HA -0.02 -0.08 0.45 -0.75 4.35 3.94 3i8vA1 LEU 359 HB2 -0.01 0.17 0.13 -0.04 1.64 1.88 3i8vA1 LEU 359 HB3 -0.01 -0.06 0.01 -0.04 1.64 1.54 3i8vA1 LEU 359 HG -0.02 0.08 0.10 -0.04 1.64 1.75 3i8vA1 LEU 359 HD13 -0.02 -0.01 -0.06 -0.04 0.93 0.81 3i8vA1 LEU 359 HD23 -0.02 -0.03 0.04 -0.04 0.89 0.83 3i8vA1 THR 360 H -0.08 0.58 -0.22 -0.55 8.28 8.01 3i8vA1 THR 360 HA 0.02 -0.01 0.47 -0.75 4.39 4.12 3i8vA1 THR 360 HB -0.24 0.14 0.15 -0.04 4.32 4.32 3i8vA1 THR 360 HG23 -0.05 -0.03 -0.07 -0.04 1.22 1.04 3i8vA1 LEU 361 H -0.33 0.73 -0.06 -0.55 8.37 8.16 3i8vA1 LEU 361 HA -0.18 0.02 0.42 -0.75 4.35 3.86 3i8vA1 LEU 361 HB2 -0.66 0.05 0.07 -0.04 1.64 1.05 3i8vA1 LEU 361 HB3 -0.20 0.09 0.16 -0.04 1.64 1.65 3i8vA1 LEU 361 HG 0.12 -0.05 -0.25 -0.04 1.64 1.42 3i8vA1 LEU 361 HD13 -0.10 -0.01 -0.01 -0.04 0.93 0.77 3i8vA1 LEU 361 HD23 0.05 0.01 -0.20 -0.04 0.89 0.71 3i8vA1 GLU 362 H -0.02 0.67 -0.06 -0.55 8.60 8.65 3i8vA1 GLU 362 HA 0.17 -0.04 0.35 -0.75 4.29 4.01 3i8vA1 GLU 362 HB2 -0.02 -0.06 0.09 -0.04 2.09 2.06 3i8vA1 GLU 362 HB3 -0.00 0.14 0.16 -0.04 1.99 2.25 3i8vA1 GLU 362 HG2 -0.00 0.12 -0.09 -0.04 2.34 2.32 3i8vA1 GLU 362 HG3 -0.02 -0.07 0.10 -0.04 2.34 2.31 3i8vA1 ASP 363 H 0.04 0.52 -0.24 -0.55 8.40 8.17 3i8vA1 ASP 363 HA 0.02 0.01 0.58 -0.75 4.63 4.48 3i8vA1 ASP 363 HB2 0.03 0.14 0.16 -0.04 2.71 3.00 3i8vA1 ASP 363 HB3 -0.06 -0.08 0.10 -0.04 2.70 2.62 3i8vA1 HIS 364 H 0.18 0.43 -0.46 -0.55 8.41 8.01 3i8vA1 HIS 364 HA 0.02 0.10 0.78 -0.75 4.63 4.79 3i8vA1 HIS 364 HB2 -0.08 0.17 0.14 -0.04 3.26 3.46 3i8vA1 HIS 364 HB3 -0.08 -0.14 0.11 -0.04 3.20 3.05 3i8vA1 HIS 364 HD2 0.00 -0.06 0.01 -0.04 6.97 6.88 3i8vA1 HIS 364 HE1 -0.02 -0.05 -0.04 -0.04 7.75 7.59 3i8vA1 TYR 365 H 0.26 0.39 -0.23 -0.55 8.29 8.17 3i8vA1 TYR 365 HA 0.11 -0.04 0.90 -0.75 4.56 4.77 3i8vA1 TYR 365 HB2 0.02 0.20 0.21 -0.04 3.06 3.45 3i8vA1 TYR 365 HB3 0.04 -0.16 0.00 -0.04 2.98 2.82 3i8vA1 TYR 365 HD2 -0.01 0.14 -0.16 -0.04 7.15 7.08 3i8vA1 TYR 365 HE2 -0.12 0.06 -0.22 -0.04 6.85 6.52 3i8vA1 HIS 366 H 0.27 0.20 0.16 -0.55 8.41 8.50 3i8vA1 HIS 366 HA 0.04 0.14 0.51 -0.75 4.63 4.57 3i8vA1 HIS 366 HB2 0.09 0.05 0.10 -0.04 3.26 3.47 3i8vA1 HIS 366 HB3 0.05 -0.12 -0.04 -0.04 3.20 3.05 3i8vA1 HIS 366 HD2 0.02 0.01 -0.27 -0.04 6.97 6.69 3i8vA1 HIS 366 HE1 0.03 -0.03 -0.08 -0.04 7.75 7.63 3i8vA1 ALA 367 H 0.06 0.20 0.20 -0.55 8.40 8.32 3i8vA1 ALA 367 HA 0.06 0.09 0.57 -0.75 4.34 4.31 3i8vA1 ALA 367 HB3 0.02 0.02 0.10 -0.04 1.41 1.51 3i8vA1 ASP 368 H 0.08 0.07 -0.13 -0.55 8.40 7.86 3i8vA1 ASP 368 HA 0.04 0.17 0.56 -0.75 4.63 4.65 3i8vA1 ASP 368 HB2 0.04 0.02 0.14 -0.04 2.71 2.87 3i8vA1 ASP 368 HB3 0.03 -0.01 0.05 -0.04 2.70 2.73 3i8vA1 VAL 369 H 0.11 0.26 -0.69 -0.55 8.24 7.37 3i8vA1 VAL 369 HA 0.09 0.11 0.70 -0.75 4.13 4.27 3i8vA1 VAL 369 HB 0.14 0.18 -0.06 -0.04 2.12 2.33 3i8vA1 VAL 369 HG13 0.11 -0.03 -0.22 -0.04 0.97 0.78 3i8vA1 VAL 369 HG23 0.11 0.04 -0.22 -0.04 0.95 0.84 3i8vA1 ALA 370 H 0.07 0.14 0.05 -0.55 8.40 8.12 3i8vA1 ALA 370 HA 0.05 0.14 0.12 -0.75 4.34 3.89 3i8vA1 ALA 370 HB3 0.04 0.01 0.06 -0.04 1.41 1.48 3i8vA1 TYR 371 H 0.09 -0.07 -0.16 -0.55 8.29 7.60 3i8vA1 TYR 371 HA 0.00 0.25 0.94 -0.75 4.56 4.99 3i8vA1 TYR 371 HB2 -0.16 0.02 -0.51 -0.04 3.06 2.37 3i8vA1 TYR 371 HB3 -0.33 -0.06 0.02 -0.04 2.98 2.57 3i8vA1 TYR 371 HD2 -0.81 0.00 -0.11 -0.04 7.15 6.19 3i8vA1 TYR 371 HE2 -0.67 0.01 -0.01 -0.04 6.85 6.14 3i8vA1 HIS 372 H 0.04 0.01 -0.04 -0.55 8.41 7.87 3i8vA1 HIS 372 HA -0.09 0.15 0.52 -0.75 4.63 4.45 3i8vA1 HIS 372 HB2 -0.33 -0.07 0.16 -0.04 3.26 2.99 3i8vA1 HIS 372 HB3 -0.17 0.11 0.19 -0.04 3.20 3.27 3i8vA1 HIS 372 HD2 -0.06 0.08 -0.04 -0.04 6.97 6.90 3i8vA1 HIS 372 HE1 -0.08 -0.02 -0.04 -0.04 7.75 7.56 3i8vA1 ASN 373 H -0.01 0.42 -0.24 -0.55 8.53 8.16 3i8vA1 ASN 373 HA 0.20 0.23 0.77 -0.75 4.76 5.21 3i8vA1 ASN 373 HB2 0.04 -0.16 0.12 -0.04 2.88 2.84 3i8vA1 ASN 373 HB3 0.08 0.35 0.04 -0.04 2.79 3.22 3i8vA1 ASN 373 HD21 0.02 0.12 -0.13 -0.04 7.03 6.99 3i8vA1 ASN 373 HD22 0.04 0.63 -0.07 -0.04 7.74 8.30 3i8vA1 SER 374 H -0.03 0.29 0.08 -0.55 8.46 8.25 3i8vA1 SER 374 HA -0.97 0.12 0.33 -0.75 4.49 3.21 3i8vA1 SER 374 HB2 -0.28 -0.07 0.16 -0.04 3.95 3.72 3i8vA1 SER 374 HB3 -0.12 0.24 0.20 -0.04 3.93 4.22 3i8vA1 LEU 375 H -0.11 0.14 -0.29 -0.55 8.37 7.56 3i8vA1 LEU 375 HA -0.13 0.00 0.42 -0.75 4.35 3.89 3i8vA1 LEU 375 HB2 -0.10 0.02 0.07 -0.04 1.64 1.59 3i8vA1 LEU 375 HB3 -0.03 0.08 0.02 -0.04 1.64 1.67 3i8vA1 LEU 375 HG -0.13 0.02 -0.18 -0.04 1.64 1.30 3i8vA1 LEU 375 HD13 -0.25 -0.03 -0.11 -0.04 0.93 0.51 3i8vA1 LEU 375 HD23 -0.39 0.01 -0.05 -0.04 0.89 0.42 3i8vA1 HIS 376 H -0.06 0.25 -0.14 -0.55 8.41 7.91 3i8vA1 HIS 376 HA -0.45 0.03 0.49 -0.75 4.63 3.95 3i8vA1 HIS 376 HB2 -0.71 0.10 0.16 -0.04 3.26 2.77 3i8vA1 HIS 376 HB3 -0.29 0.11 0.21 -0.04 3.20 3.18 3i8vA1 HIS 376 HD2 0.05 -0.01 -0.13 -0.04 6.97 6.83 3i8vA1 HIS 376 HE1 0.00 0.14 0.06 -0.04 7.75 7.91 3i8vA1 ALA 377 H -0.37 0.26 -0.20 -0.55 8.40 7.55 3i8vA1 ALA 377 HA -0.24 0.10 0.46 -0.75 4.34 3.91 3i8vA1 ALA 377 HB3 -0.50 0.04 0.07 -0.04 1.41 0.98 3i8vA1 ALA 378 H -0.25 0.66 -0.08 -0.55 8.40 8.19 3i8vA1 ALA 378 HA -0.12 0.02 0.33 -0.75 4.34 3.82 3i8vA1 ALA 378 HB3 -0.13 -0.00 -0.10 -0.04 1.41 1.14 3i8vA1 ASP 379 H -0.19 0.58 -0.21 -0.55 8.40 8.03 3i8vA1 ASP 379 HA -0.15 -0.03 0.36 -0.75 4.63 4.06 3i8vA1 ASP 379 HB2 -0.07 -0.02 0.11 -0.04 2.71 2.68 3i8vA1 ASP 379 HB3 -0.44 0.18 0.17 -0.04 2.70 2.57 3i8vA1 VAL 380 H -0.34 0.54 -0.18 -0.55 8.24 7.71 3i8vA1 VAL 380 HA -0.24 0.05 0.25 -0.75 4.13 3.43 3i8vA1 VAL 380 HB -0.30 0.11 0.12 -0.04 2.12 2.02 3i8vA1 VAL 380 HG13 -0.43 -0.04 -0.14 -0.04 0.97 0.31 3i8vA1 VAL 380 HG23 -0.47 0.06 -0.03 -0.04 0.95 0.46 3i8vA1 LEU 381 H -0.13 0.67 -0.15 -0.55 8.37 8.21 3i8vA1 LEU 381 HA -0.02 -0.02 0.41 -0.75 4.35 3.96 3i8vA1 LEU 381 HB2 -0.05 0.17 -0.02 -0.04 1.64 1.70 3i8vA1 LEU 381 HB3 -0.04 0.08 0.05 -0.04 1.64 1.69 3i8vA1 LEU 381 HG 0.04 0.03 -0.04 -0.04 1.64 1.62 3i8vA1 LEU 381 HD13 0.02 -0.02 -0.12 -0.04 0.93 0.77 3i8vA1 LEU 381 HD23 0.12 -0.02 -0.06 -0.04 0.89 0.88 3i8vA1 GLN 382 H -0.07 0.65 -0.12 -0.55 8.47 8.38 3i8vA1 GLN 382 HA 0.09 0.01 0.42 -0.75 4.36 4.13 3i8vA1 GLN 382 HB2 -0.03 -0.02 0.06 -0.04 2.15 2.12 3i8vA1 GLN 382 HB3 -0.08 0.05 0.08 -0.04 2.02 2.03 3i8vA1 GLN 382 HG2 0.11 0.04 0.09 -0.04 2.40 2.60 3i8vA1 GLN 382 HG3 0.00 -0.10 -0.02 -0.04 2.39 2.24 3i8vA1 GLN 382 HE21 0.04 0.30 -0.05 -0.04 6.97 7.22 3i8vA1 GLN 382 HE22 0.12 0.47 0.07 -0.04 7.69 8.31 3i8vA1 SER 383 H -0.12 0.60 -0.12 -0.55 8.46 8.27 3i8vA1 SER 383 HA -0.06 0.02 0.43 -0.75 4.49 4.12 3i8vA1 SER 383 HB2 -0.10 0.08 0.11 -0.04 3.95 4.00 3i8vA1 SER 383 HB3 -0.04 -0.07 0.01 -0.04 3.93 3.79 3i8vA1 THR 384 H 0.00 0.62 -0.15 -0.55 8.28 8.20 3i8vA1 THR 384 HA 0.04 -0.01 0.41 -0.75 4.39 4.08 3i8vA1 THR 384 HB 0.02 0.11 0.12 -0.04 4.32 4.53 3i8vA1 THR 384 HG23 -0.01 -0.01 -0.21 -0.04 1.22 0.94 3i8vA1 HIS 385 H 0.16 0.69 -0.12 -0.55 8.41 8.60 3i8vA1 HIS 385 HA 0.05 -0.05 0.39 -0.75 4.63 4.26 3i8vA1 HIS 385 HB2 0.05 -0.07 0.07 -0.04 3.26 3.27 3i8vA1 HIS 385 HB3 0.05 0.19 0.18 -0.04 3.20 3.57 3i8vA1 HIS 385 HD2 0.05 0.23 -0.04 -0.04 6.97 7.17 3i8vA1 HIS 385 HE1 0.04 -0.02 -0.09 -0.04 7.75 7.63 3i8vA1 VAL 386 H 0.13 0.50 -0.28 -0.55 8.24 8.04 3i8vA1 VAL 386 HA -0.12 0.05 0.44 -0.75 4.13 3.75 3i8vA1 VAL 386 HB 0.47 0.07 0.06 -0.04 2.12 2.69 3i8vA1 VAL 386 HG13 0.24 -0.03 -0.14 -0.04 0.97 1.00 3i8vA1 VAL 386 HG23 0.15 0.06 -0.28 -0.04 0.95 0.84 3i8vA1 LEU 387 H 0.22 0.73 0.01 -0.55 8.37 8.79 3i8vA1 LEU 387 HA 0.16 -0.04 0.40 -0.75 4.35 4.12 3i8vA1 LEU 387 HB2 0.05 0.08 0.12 -0.04 1.64 1.85 3i8vA1 LEU 387 HB3 0.05 -0.07 0.01 -0.04 1.64 1.59 3i8vA1 LEU 387 HG 0.33 0.10 0.02 -0.04 1.64 2.04 3i8vA1 LEU 387 HD13 -0.10 -0.02 -0.12 -0.04 0.93 0.65 3i8vA1 LEU 387 HD23 -0.08 -0.03 -0.04 -0.04 0.89 0.70 3i8vA1 LEU 388 H 0.08 0.69 -0.26 -0.55 8.37 8.33 3i8vA1 LEU 388 HA 0.19 -0.01 0.48 -0.75 4.35 4.25 3i8vA1 LEU 388 HB2 0.07 0.20 0.07 -0.04 1.64 1.94 3i8vA1 LEU 388 HB3 0.10 -0.09 -0.02 -0.04 1.64 1.59 3i8vA1 LEU 388 HG 0.03 0.05 -0.06 -0.04 1.64 1.62 3i8vA1 LEU 388 HD13 0.05 -0.03 -0.13 -0.04 0.93 0.77 3i8vA1 LEU 388 HD23 -0.08 -0.03 -0.04 -0.04 0.89 0.69 3i8vA1 ALA 389 H 0.03 0.46 -0.41 -0.55 8.40 7.93 3i8vA1 ALA 389 HA 0.04 0.03 0.43 -0.75 4.34 4.09 3i8vA1 ALA 389 HB3 -0.04 0.01 0.10 -0.04 1.41 1.44 3i8vA1 THR 390 H 0.11 0.32 -0.58 -0.55 8.28 7.59 3i8vA1 THR 390 HA 0.04 0.07 0.36 -0.75 4.39 4.11 3i8vA1 THR 390 HB 0.17 0.21 0.14 -0.04 4.32 4.80 3i8vA1 THR 390 HG23 0.10 -0.05 -0.05 -0.04 1.22 1.18 3i8vA1 PRO 391 HA -0.00 0.07 0.37 -0.51 4.44 4.37 3i8vA1 PRO 391 HB2 -0.03 0.03 0.11 -0.04 2.28 2.35 3i8vA1 PRO 391 HB3 -0.02 0.02 0.12 -0.04 2.02 2.10 3i8vA1 PRO 391 HG2 -0.02 0.00 0.14 -0.04 2.03 2.11 3i8vA1 PRO 391 HG3 -0.00 0.07 0.16 -0.04 2.03 2.21 3i8vA1 PRO 391 HD2 -0.01 0.03 0.24 -0.04 3.68 3.91 3i8vA1 PRO 391 HD3 0.01 0.22 0.27 -0.04 3.65 4.10 3i8vA1 ALA 392 H -0.03 0.10 -0.20 -0.55 8.40 7.72 3i8vA1 ALA 392 HA -0.06 0.09 0.47 -0.75 4.34 4.09 3i8vA1 ALA 392 HB3 -0.10 0.03 0.12 -0.04 1.41 1.42 3i8vA1 LEU 393 H -0.01 0.72 -0.34 -0.55 8.37 8.20 3i8vA1 LEU 393 HA -0.11 0.13 0.86 -0.75 4.35 4.47 3i8vA1 LEU 393 HB2 0.11 0.21 0.03 -0.04 1.64 1.96 3i8vA1 LEU 393 HB3 0.06 -0.13 0.14 -0.04 1.64 1.68 3i8vA1 LEU 393 HG -0.01 -0.07 -0.17 -0.04 1.64 1.35 3i8vA1 LEU 393 HD13 0.38 0.03 -0.04 -0.04 0.93 1.26 3i8vA1 LEU 393 HD23 -0.12 0.01 -0.11 -0.04 0.89 0.64 3i8vA1 ASP 394 H -0.03 0.42 -0.21 -0.55 8.40 8.03 3i8vA1 ASP 394 HA 0.01 0.01 0.31 -0.75 4.63 4.20 3i8vA1 ASP 394 HB2 -0.01 0.11 0.16 -0.04 2.71 2.93 3i8vA1 ASP 394 HB3 -0.02 -0.02 0.11 -0.04 2.70 2.73 3i8vA1 ALA 395 H 0.00 0.13 0.18 -0.55 8.40 8.16 3i8vA1 ALA 395 HA -0.00 -0.00 0.30 -0.75 4.34 3.89 3i8vA1 ALA 395 HB3 -0.02 0.02 0.02 -0.04 1.41 1.38 3i8vA1 VAL 396 H -0.13 0.51 -0.48 -0.55 8.24 7.59 3i8vA1 VAL 396 HA -0.19 0.08 0.57 -0.75 4.13 3.83 3i8vA1 VAL 396 HB -0.59 0.16 0.11 -0.04 2.12 1.76 3i8vA1 VAL 396 HG13 -0.80 -0.05 -0.14 -0.04 0.97 -0.06 3i8vA1 VAL 396 HG23 -0.20 0.03 -0.13 -0.04 0.95 0.60 3i8vA1 PHE 397 H -0.05 0.17 -0.01 -0.55 8.34 7.90 3i8vA1 PHE 397 HA 0.04 0.10 0.70 -0.75 4.62 4.71 3i8vA1 PHE 397 HB2 0.05 0.06 0.02 -0.04 3.15 3.24 3i8vA1 PHE 397 HB3 0.05 -0.11 -0.04 -0.04 3.06 2.92 3i8vA1 PHE 397 HD2 0.05 0.01 -0.03 -0.04 7.28 7.27 3i8vA1 PHE 397 HE2 0.05 0.03 -0.02 -0.04 7.38 7.39 3i8vA1 PHE 397 HZ 0.06 -0.01 -0.09 -0.04 7.32 7.24 3i8vA1 THR 398 H 0.20 0.06 0.14 -0.55 8.28 8.14 3i8vA1 THR 398 HA 0.10 0.23 0.53 -0.75 4.39 4.49 3i8vA1 THR 398 HB 0.10 -0.05 0.20 -0.04 4.32 4.53 3i8vA1 THR 398 HG23 0.08 0.06 0.07 -0.04 1.22 1.39 3i8vA1 ASP 399 H 0.10 0.20 0.17 -0.55 8.40 8.32 3i8vA1 ASP 399 HA 0.14 0.19 0.52 -0.75 4.63 4.72 3i8vA1 ASP 399 HB2 0.09 -0.04 0.11 -0.04 2.71 2.83 3i8vA1 ASP 399 HB3 0.22 0.05 0.00 -0.04 2.70 2.93 3i8vA1 LEU 400 H 0.23 0.07 -0.14 -0.55 8.37 7.98 3i8vA1 LEU 400 HA -0.00 0.14 0.42 -0.75 4.35 4.15 3i8vA1 LEU 400 HB2 0.21 0.03 0.08 -0.04 1.64 1.92 3i8vA1 LEU 400 HB3 0.09 -0.03 0.03 -0.04 1.64 1.68 3i8vA1 LEU 400 HG -0.07 -0.01 -0.13 -0.04 1.64 1.39 3i8vA1 LEU 400 HD13 -0.22 0.03 0.01 -0.04 0.93 0.71 3i8vA1 LEU 400 HD23 -0.01 0.03 0.00 -0.04 0.89 0.87 3i8vA1 GLU 401 H 0.11 0.03 -0.25 -0.55 8.60 7.95 3i8vA1 GLU 401 HA 0.03 0.06 0.42 -0.75 4.29 4.04 3i8vA1 GLU 401 HB2 0.17 0.06 0.05 -0.04 2.09 2.33 3i8vA1 GLU 401 HB3 -0.01 0.09 -0.04 -0.04 1.99 1.99 3i8vA1 GLU 401 HG2 0.15 0.04 -0.01 -0.04 2.34 2.48 3i8vA1 GLU 401 HG3 0.13 -0.11 0.01 -0.04 2.34 2.33 3i8vA1 ILE 402 H 0.08 0.42 -0.35 -0.55 8.25 7.85 3i8vA1 ILE 402 HA -0.03 0.06 0.41 -0.75 4.18 3.87 3i8vA1 ILE 402 HB 0.08 0.06 0.11 -0.04 1.89 2.10 3i8vA1 ILE 402 HG12 0.09 0.01 -0.04 -0.04 1.49 1.51 3i8vA1 ILE 402 HG13 0.14 0.04 -0.08 -0.04 1.21 1.26 3i8vA1 ILE 402 HG23 0.02 0.00 -0.15 -0.04 0.93 0.76 3i8vA1 ILE 402 HD13 0.11 -0.01 -0.09 -0.04 0.88 0.85 3i8vA1 LEU 403 H 0.01 0.58 -0.13 -0.55 8.37 8.28 3i8vA1 LEU 403 HA -0.05 0.02 0.37 -0.75 4.35 3.93 3i8vA1 LEU 403 HB2 -0.20 0.07 0.10 -0.04 1.64 1.57 3i8vA1 LEU 403 HB3 -0.24 0.06 0.16 -0.04 1.64 1.59 3i8vA1 LEU 403 HG -0.00 -0.03 -0.22 -0.04 1.64 1.35 3i8vA1 LEU 403 HD13 0.14 -0.00 -0.05 -0.04 0.93 0.97 3i8vA1 LEU 403 HD23 -0.90 -0.01 -0.07 -0.04 0.89 -0.12 3i8vA1 ALA 404 H -0.03 0.63 -0.15 -0.55 8.40 8.29 3i8vA1 ALA 404 HA 0.09 -0.01 0.37 -0.75 4.34 4.03 3i8vA1 ALA 404 HB3 0.01 0.01 0.06 -0.04 1.41 1.45 3i8vA1 ALA 405 H 0.00 0.52 -0.26 -0.55 8.40 8.12 3i8vA1 ALA 405 HA 0.00 -0.01 0.27 -0.75 4.34 3.84 3i8vA1 ALA 405 HB3 -0.07 0.03 0.05 -0.04 1.41 1.38 3i8vA1 LEU 406 H 0.08 0.54 -0.20 -0.55 8.37 8.24 3i8vA1 LEU 406 HA 0.10 0.04 0.36 -0.75 4.35 4.09 3i8vA1 LEU 406 HB2 0.19 0.08 0.06 -0.04 1.64 1.93 3i8vA1 LEU 406 HB3 0.28 -0.05 -0.03 -0.04 1.64 1.80 3i8vA1 LEU 406 HG 0.05 0.14 0.00 -0.04 1.64 1.79 3i8vA1 LEU 406 HD13 -0.09 -0.02 -0.13 -0.04 0.93 0.65 3i8vA1 LEU 406 HD23 0.13 -0.01 -0.09 -0.04 0.89 0.88 3i8vA1 PHE 407 H 0.33 0.60 -0.14 -0.55 8.34 8.58 3i8vA1 PHE 407 HA 0.16 0.01 0.41 -0.75 4.62 4.45 3i8vA1 PHE 407 HB2 0.29 0.03 0.04 -0.04 3.15 3.47 3i8vA1 PHE 407 HB3 0.15 0.06 0.09 -0.04 3.06 3.32 3i8vA1 PHE 407 HD2 0.10 -0.00 -0.11 -0.04 7.28 7.22 3i8vA1 PHE 407 HE2 -0.27 0.00 -0.12 -0.04 7.38 6.95 3i8vA1 PHE 407 HZ 0.08 0.17 -0.14 -0.04 7.32 7.39 3i8vA1 ALA 408 H 0.17 0.76 -0.13 -0.55 8.40 8.66 3i8vA1 ALA 408 HA -0.06 -0.02 0.28 -0.75 4.34 3.77 3i8vA1 ALA 408 HB3 0.05 0.00 0.05 -0.04 1.41 1.48 3i8vA1 ALA 409 H 0.01 0.60 -0.20 -0.55 8.40 8.27 3i8vA1 ALA 409 HA -0.10 -0.00 0.29 -0.75 4.34 3.77 3i8vA1 ALA 409 HB3 -0.05 0.01 -0.04 -0.04 1.41 1.28 3i8vA1 ALA 410 H -0.01 0.51 -0.29 -0.55 8.40 8.06 3i8vA1 ALA 410 HA -0.02 -0.00 0.35 -0.75 4.34 3.91 3i8vA1 ALA 410 HB3 -0.01 0.00 0.05 -0.04 1.41 1.41 3i8vA1 ILE 411 H -0.18 0.51 -0.22 -0.55 8.25 7.81 3i8vA1 ILE 411 HA -0.05 0.10 0.70 -0.75 4.18 4.17 3i8vA1 ILE 411 HB -0.27 -0.04 0.10 -0.04 1.89 1.64 3i8vA1 ILE 411 HG12 -0.51 0.17 -0.08 -0.04 1.49 1.02 3i8vA1 ILE 411 HG13 -0.21 0.07 -0.37 -0.04 1.21 0.67 3i8vA1 ILE 411 HG23 -0.62 0.02 -0.06 -0.04 0.93 0.23 3i8vA1 ILE 411 HD13 -0.47 -0.02 -0.13 -0.04 0.88 0.22 3i8vA1 HIS 412 H 0.12 0.35 -0.34 -0.55 8.41 8.00 3i8vA1 HIS 412 HA -0.07 0.00 0.04 -0.75 4.63 3.85 3i8vA1 HIS 412 HB2 -0.01 -0.07 0.05 -0.04 3.26 3.19 3i8vA1 HIS 412 HB3 -0.06 0.27 0.08 -0.04 3.20 3.46 3i8vA1 HIS 412 HD2 0.08 -0.04 -0.12 -0.04 6.97 6.84 3i8vA1 HIS 412 HE1 -0.47 -0.03 -0.12 -0.04 7.75 7.08 3i8vA1 ASP 413 H -0.38 0.09 -0.47 -0.55 8.40 7.10 3i8vA1 ASP 413 HA -1.49 0.20 0.86 -0.75 4.63 3.45 3i8vA1 ASP 413 HB2 -0.22 -0.00 -0.09 -0.04 2.71 2.36 3i8vA1 ASP 413 HB3 -0.06 -0.07 0.11 -0.04 2.70 2.64 3i8vA1 VAL 414 H -0.41 0.53 -0.10 -0.55 8.24 7.71 3i8vA1 VAL 414 HA -1.73 -0.05 0.27 -0.75 4.13 1.87 3i8vA1 VAL 414 HB -0.40 -0.00 0.10 -0.04 2.12 1.78 3i8vA1 VAL 414 HG13 -0.20 0.03 0.04 -0.04 0.97 0.81 3i8vA1 VAL 414 HG23 -0.37 0.02 -0.12 -0.04 0.95 0.44 3i8vA1 ASP 415 H -0.43 0.23 0.26 -0.55 8.40 7.92 3i8vA1 ASP 415 HA 0.00 0.13 0.43 -0.75 4.63 4.44 3i8vA1 ASP 415 HB2 0.03 -0.02 -0.14 -0.04 2.71 2.54 3i8vA1 ASP 415 HB3 0.08 0.09 0.09 -0.04 2.70 2.92 3i8vA1 HIS 416 H -0.08 0.19 -0.02 -0.55 8.41 7.96 3i8vA1 HIS 416 HA 0.06 0.07 0.53 -0.75 4.63 4.54 3i8vA1 HIS 416 HB2 -0.11 0.39 0.19 -0.04 3.26 3.69 3i8vA1 HIS 416 HB3 -0.02 0.02 0.21 -0.04 3.20 3.37 3i8vA1 HIS 416 HD2 -0.26 0.08 0.03 -0.04 6.97 6.78 3i8vA1 HIS 416 HE1 -0.09 -0.03 -0.16 -0.04 7.75 7.43 3i8vA1 PRO 417 HA -0.12 0.15 0.43 -0.51 4.44 4.40 3i8vA1 PRO 417 HB2 -0.05 -0.00 0.06 -0.04 2.28 2.25 3i8vA1 PRO 417 HB3 -0.04 0.08 0.10 -0.04 2.02 2.12 3i8vA1 PRO 417 HG2 -0.14 -0.10 0.08 -0.04 2.03 1.83 3i8vA1 PRO 417 HG3 -0.15 0.01 0.08 -0.04 2.03 1.93 3i8vA1 PRO 417 HD2 -0.65 0.02 0.27 -0.04 3.68 3.27 3i8vA1 PRO 417 HD3 -0.20 0.33 0.32 -0.04 3.65 4.05 3i8vA1 GLY 418 H 0.65 0.09 -0.27 -0.55 8.43 8.35 3i8vA1 GLY 418 HA2 0.19 -0.07 0.25 -0.51 4.01 3.87 3i8vA1 GLY 418 HA3 0.09 0.16 0.61 -0.51 4.01 4.36 3i8vA1 VAL 419 H 0.04 0.16 -0.06 -0.55 8.24 7.83 3i8vA1 VAL 419 HA -0.09 0.15 0.73 -0.75 4.13 4.17 3i8vA1 VAL 419 HB -0.45 -0.09 0.07 -0.04 2.12 1.61 3i8vA1 VAL 419 HG13 -0.62 0.04 -0.18 -0.04 0.97 0.17 3i8vA1 VAL 419 HG23 -0.20 0.01 -0.13 -0.04 0.95 0.59 3i8vA1 SER 420 H -0.04 0.14 0.13 -0.55 8.46 8.14 3i8vA1 SER 420 HA 0.03 0.16 0.46 -0.75 4.49 4.38 3i8vA1 SER 420 HB2 -0.01 -0.06 0.19 -0.04 3.95 4.03 3i8vA1 SER 420 HB3 -0.09 0.16 0.14 -0.04 3.93 4.10 3i8vA1 ASN 421 H 0.01 0.19 0.20 -0.55 8.53 8.39 3i8vA1 ASN 421 HA -0.01 0.10 0.52 -0.75 4.76 4.61 3i8vA1 ASN 421 HB2 0.01 0.03 0.21 -0.04 2.88 3.09 3i8vA1 ASN 421 HB3 0.00 0.11 0.04 -0.04 2.79 2.90 3i8vA1 ASN 421 HD21 -0.01 -0.01 0.06 -0.04 7.03 7.03 3i8vA1 ASN 421 HD22 0.01 0.08 0.12 -0.04 7.74 7.91 3i8vA1 GLN 422 H 0.02 0.09 -0.10 -0.55 8.47 7.93 3i8vA1 GLN 422 HA 0.01 0.12 0.37 -0.75 4.36 4.10 3i8vA1 GLN 422 HB2 0.01 -0.01 0.13 -0.04 2.15 2.23 3i8vA1 GLN 422 HB3 0.02 0.02 0.04 -0.04 2.02 2.06 3i8vA1 GLN 422 HG2 -0.00 0.05 0.03 -0.04 2.40 2.43 3i8vA1 GLN 422 HG3 -0.01 0.05 -0.01 -0.04 2.39 2.38 3i8vA1 GLN 422 HE21 -0.01 0.06 0.01 -0.04 6.97 6.99 3i8vA1 GLN 422 HE22 -0.02 0.01 0.04 -0.04 7.69 7.68 3i8vA1 PHE 423 H 0.15 0.07 -0.35 -0.55 8.34 7.66 3i8vA1 PHE 423 HA -0.03 0.12 0.41 -0.75 4.62 4.37 3i8vA1 PHE 423 HB2 -0.04 -0.07 0.08 -0.04 3.15 3.08 3i8vA1 PHE 423 HB3 -0.03 0.10 0.01 -0.04 3.06 3.09 3i8vA1 PHE 423 HD2 -0.02 -0.02 -0.22 -0.04 7.28 6.98 3i8vA1 PHE 423 HE2 -0.00 0.03 -0.11 -0.04 7.38 7.25 3i8vA1 PHE 423 HZ 0.00 0.06 -0.06 -0.04 7.32 7.28 3i8vA1 LEU 424 H 0.15 0.31 -0.20 -0.55 8.37 8.07 3i8vA1 LEU 424 HA 0.10 0.08 0.44 -0.75 4.35 4.21 3i8vA1 LEU 424 HB2 0.02 0.09 0.13 -0.04 1.64 1.83 3i8vA1 LEU 424 HB3 0.01 -0.13 0.02 -0.04 1.64 1.50 3i8vA1 LEU 424 HG 0.04 0.14 -0.03 -0.04 1.64 1.76 3i8vA1 LEU 424 HD13 -0.09 -0.03 -0.06 -0.04 0.93 0.71 3i8vA1 LEU 424 HD23 0.07 0.00 -0.03 -0.04 0.89 0.88 3i8vA1 ILE 425 H 0.01 0.48 -0.13 -0.55 8.25 8.05 3i8vA1 ILE 425 HA -0.02 -0.00 0.49 -0.75 4.18 3.90 3i8vA1 ILE 425 HB -0.01 0.03 0.17 -0.04 1.89 2.03 3i8vA1 ILE 425 HG12 0.00 -0.02 0.04 -0.04 1.49 1.47 3i8vA1 ILE 425 HG13 0.00 -0.04 0.01 -0.04 1.21 1.15 3i8vA1 ILE 425 HG23 -0.01 0.01 -0.10 -0.04 0.93 0.79 3i8vA1 ILE 425 HD13 0.01 -0.01 -0.08 -0.04 0.88 0.75 3i8vA1 ASN 426 H -0.08 0.65 0.01 -0.55 8.53 8.57 3i8vA1 ASN 426 HA -0.08 0.05 0.41 -0.75 4.76 4.38 3i8vA1 ASN 426 HB2 -0.20 0.03 0.15 -0.04 2.88 2.82 3i8vA1 ASN 426 HB3 -0.14 -0.00 0.05 -0.04 2.79 2.66 3i8vA1 ASN 426 HD21 -0.03 -0.07 -0.02 -0.04 7.03 6.87 3i8vA1 ASN 426 HD22 -0.07 0.00 -0.04 -0.04 7.74 7.60 3i8vA1 THR 427 H -0.20 0.34 -0.33 -0.55 8.28 7.54 3i8vA1 THR 427 HA -0.16 0.17 0.66 -0.75 4.39 4.31 3i8vA1 THR 427 HB -0.12 -0.03 0.11 -0.04 4.32 4.24 3i8vA1 THR 427 HG23 -0.59 0.01 -0.00 -0.04 1.22 0.59 3i8vA1 ASN 428 H -0.07 0.38 -0.53 -0.55 8.53 7.76 3i8vA1 ASN 428 HA -0.04 0.04 0.29 -0.75 4.76 4.31 3i8vA1 ASN 428 HB2 -0.04 0.12 0.11 -0.04 2.88 3.03 3i8vA1 ASN 428 HB3 -0.03 -0.08 0.17 -0.04 2.79 2.82 3i8vA1 ASN 428 HD21 -0.03 -0.02 -0.03 -0.04 7.03 6.91 3i8vA1 ASN 428 HD22 -0.03 -0.02 -0.03 -0.04 7.74 7.62 3i8vA1 SER 429 H -0.03 0.43 -0.03 -0.55 8.46 8.28 3i8vA1 SER 429 HA -0.02 0.19 0.45 -0.75 4.49 4.36 3i8vA1 SER 429 HB2 -0.00 0.01 0.13 -0.04 3.95 4.04 3i8vA1 SER 429 HB3 0.01 0.12 0.10 -0.04 3.93 4.11 3i8vA1 GLU 430 H -0.02 0.21 0.18 -0.55 8.60 8.42 3i8vA1 GLU 430 HA -0.04 0.12 0.45 -0.75 4.29 4.07 3i8vA1 GLU 430 HB2 -0.02 0.08 0.17 -0.04 2.09 2.27 3i8vA1 GLU 430 HB3 -0.03 -0.04 0.12 -0.04 1.99 2.00 3i8vA1 GLU 430 HG2 -0.05 -0.02 -0.13 -0.04 2.34 2.10 3i8vA1 GLU 430 HG3 -0.03 0.04 0.05 -0.04 2.34 2.35 3i8vA1 LEU 431 H -0.04 0.08 -0.27 -0.55 8.37 7.60 3i8vA1 LEU 431 HA -0.05 0.13 0.35 -0.75 4.35 4.02 3i8vA1 LEU 431 HB2 -0.05 -0.06 -0.00 -0.04 1.64 1.49 3i8vA1 LEU 431 HB3 0.05 0.03 -0.11 -0.04 1.64 1.57 3i8vA1 LEU 431 HG -0.12 -0.03 -0.01 -0.04 1.64 1.44 3i8vA1 LEU 431 HD13 -0.43 0.02 -0.03 -0.04 0.93 0.45 3i8vA1 LEU 431 HD23 0.06 0.03 -0.02 -0.04 0.89 0.91 3i8vA1 ALA 432 H -0.01 0.19 -0.26 -0.55 8.40 7.77 3i8vA1 ALA 432 HA 0.05 -0.04 0.33 -0.75 4.34 3.92 3i8vA1 ALA 432 HB3 -0.00 0.02 -0.08 -0.04 1.41 1.31 3i8vA1 LEU 433 H -0.03 0.46 -0.32 -0.55 8.37 7.94 3i8vA1 LEU 433 HA -0.02 0.04 0.46 -0.75 4.35 4.06 3i8vA1 LEU 433 HB2 -0.04 0.08 0.11 -0.04 1.64 1.74 3i8vA1 LEU 433 HB3 -0.04 -0.01 -0.03 -0.04 1.64 1.52 3i8vA1 LEU 433 HG -0.02 -0.02 -0.13 -0.04 1.64 1.43 3i8vA1 LEU 433 HD13 -0.03 -0.00 -0.09 -0.04 0.93 0.77 3i8vA1 LEU 433 HD23 -0.02 -0.01 -0.02 -0.04 0.89 0.80 3i8vA1 MET 434 H -0.12 0.54 -0.03 -0.55 8.47 8.32 3i8vA1 MET 434 HA -0.18 0.03 0.43 -0.75 4.52 4.04 3i8vA1 MET 434 HB2 -0.50 0.07 0.15 -0.04 2.15 1.83 3i8vA1 MET 434 HB3 -0.67 -0.02 -0.00 -0.04 2.03 1.29 3i8vA1 MET 434 HG2 -0.17 -0.03 0.03 -0.04 2.63 2.42 3i8vA1 MET 434 HG3 -0.14 0.17 0.08 -0.04 2.56 2.63 3i8vA1 MET 434 HE3 -0.21 0.01 -0.04 -0.04 2.10 1.81 3i8vA1 TYR 435 H -0.04 0.33 -0.34 -0.55 8.29 7.69 3i8vA1 TYR 435 HA 0.00 0.19 0.60 -0.75 4.56 4.60 3i8vA1 TYR 435 HB2 -0.01 -0.05 0.01 -0.04 3.06 2.96 3i8vA1 TYR 435 HB3 -0.00 0.10 0.08 -0.04 2.98 3.12 3i8vA1 TYR 435 HD2 0.00 0.03 -0.03 -0.04 7.15 7.10 3i8vA1 TYR 435 HE2 0.05 -0.02 -0.08 -0.04 6.85 6.76 3i8vA1 ASN 436 H 0.02 0.32 -0.41 -0.55 8.53 7.92 3i8vA1 ASN 436 HA 0.02 0.06 0.34 -0.75 4.76 4.43 3i8vA1 ASN 436 HB2 0.05 0.10 -0.14 -0.04 2.88 2.84 3i8vA1 ASN 436 HB3 0.02 -0.05 0.17 -0.04 2.79 2.89 3i8vA1 ASN 436 HD21 0.01 0.00 -0.04 -0.04 7.03 6.97 3i8vA1 ASN 436 HD22 0.04 -0.02 -0.12 -0.04 7.74 7.59 3i8vA1 ASP 437 H 0.04 0.49 -0.07 -0.55 8.40 8.32 3i8vA1 ASP 437 HA 0.03 -0.12 0.22 -0.75 4.63 4.01 3i8vA1 ASP 437 HB2 0.01 0.17 -0.13 -0.04 2.71 2.72 3i8vA1 ASP 437 HB3 0.01 -0.10 0.15 -0.04 2.70 2.72 3i8vA1 GLU 438 H 0.07 0.52 -0.58 -0.55 8.60 8.07 3i8vA1 GLU 438 HA 0.02 0.03 0.83 -0.75 4.29 4.41 3i8vA1 GLU 438 HB2 0.03 0.04 -0.03 -0.04 2.09 2.08 3i8vA1 GLU 438 HB3 0.04 0.24 0.09 -0.04 1.99 2.32 3i8vA1 GLU 438 HG2 0.02 0.02 -0.03 -0.04 2.34 2.31 3i8vA1 GLU 438 HG3 0.01 -0.03 -0.28 -0.04 2.34 2.01 3i8vA1 SER 439 H 0.00 0.15 0.15 -0.55 8.46 8.22 3i8vA1 SER 439 HA -0.02 -0.08 0.36 -0.75 4.49 4.00 3i8vA1 SER 439 HB2 -0.05 0.20 -0.06 -0.04 3.95 4.00 3i8vA1 SER 439 HB3 -0.04 -0.06 0.17 -0.04 3.93 3.97 3i8vA1 VAL 440 H -0.02 0.06 -0.25 -0.55 8.24 7.48 3i8vA1 VAL 440 HA -0.02 0.25 0.11 -0.75 4.13 3.71 3i8vA1 VAL 440 HB -0.02 -0.11 0.02 -0.04 2.12 1.97 3i8vA1 VAL 440 HG13 0.04 0.04 -0.36 -0.04 0.97 0.65 3i8vA1 VAL 440 HG23 0.05 0.03 -0.27 -0.04 0.95 0.73 3i8vA1 LEU 441 H -0.11 -0.00 -0.05 -0.55 8.37 7.67 3i8vA1 LEU 441 HA -0.31 0.13 0.40 -0.75 4.35 3.82 3i8vA1 LEU 441 HB2 -0.11 -0.12 0.09 -0.04 1.64 1.46 3i8vA1 LEU 441 HB3 -0.26 0.15 -0.04 -0.04 1.64 1.45 3i8vA1 LEU 441 HG -0.17 -0.13 -0.00 -0.04 1.64 1.30 3i8vA1 LEU 441 HD13 -0.27 0.06 0.03 -0.04 0.93 0.70 3i8vA1 LEU 441 HD23 -0.38 0.04 0.04 -0.04 0.89 0.55 3i8vA1 GLU 442 H -0.11 -0.03 -0.32 -0.55 8.60 7.58 3i8vA1 GLU 442 HA 0.09 0.18 0.26 -0.75 4.29 4.07 3i8vA1 GLU 442 HB2 -0.03 -0.02 0.07 -0.04 2.09 2.07 3i8vA1 GLU 442 HB3 0.03 0.08 -0.13 -0.04 1.99 1.93 3i8vA1 GLU 442 HG2 0.08 0.07 -0.03 -0.04 2.34 2.42 3i8vA1 GLU 442 HG3 0.17 0.16 -0.06 -0.04 2.34 2.57 3i8vA1 ASN 443 H -0.25 0.60 -0.12 -0.55 8.53 8.21 3i8vA1 ASN 443 HA -0.22 0.03 0.56 -0.75 4.76 4.37 3i8vA1 ASN 443 HB2 -0.89 0.16 0.16 -0.04 2.88 2.27 3i8vA1 ASN 443 HB3 -1.65 -0.05 -0.03 -0.04 2.79 1.01 3i8vA1 ASN 443 HD21 -0.11 -0.09 -0.01 -0.04 7.03 6.79 3i8vA1 ASN 443 HD22 -0.25 0.31 0.07 -0.04 7.74 7.82 3i8vA1 HIS 444 H -0.23 0.43 -0.18 -0.55 8.41 7.88 3i8vA1 HIS 444 HA -0.02 -0.03 0.45 -0.75 4.63 4.28 3i8vA1 HIS 444 HB2 -0.05 -0.05 0.10 -0.04 3.26 3.23 3i8vA1 HIS 444 HB3 -0.34 0.13 0.17 -0.04 3.20 3.12 3i8vA1 HIS 444 HD2 -0.14 0.13 -0.09 -0.04 6.97 6.83 3i8vA1 HIS 444 HE1 0.04 -0.02 -0.01 -0.04 7.75 7.70 3i8vA1 HIS 445 H -0.39 0.55 -0.10 -0.55 8.41 7.93 3i8vA1 HIS 445 HA -0.24 0.13 0.36 -0.75 4.63 4.13 3i8vA1 HIS 445 HB2 -0.09 0.04 0.04 -0.04 3.26 3.21 3i8vA1 HIS 445 HB3 -0.15 0.08 -0.14 -0.04 3.20 2.95 3i8vA1 HIS 445 HD2 -0.03 -0.05 -0.10 -0.04 6.97 6.74 3i8vA1 HIS 445 HE1 -0.16 -0.10 -0.23 -0.04 7.75 7.21 3i8vA1 LEU 446 H -0.05 0.47 -0.24 -0.55 8.37 8.01 3i8vA1 LEU 446 HA -0.22 0.01 0.43 -0.75 4.35 3.81 3i8vA1 LEU 446 HB2 -0.01 0.20 0.18 -0.04 1.64 1.98 3i8vA1 LEU 446 HB3 0.15 -0.08 -0.07 -0.04 1.64 1.60 3i8vA1 LEU 446 HG -0.00 0.08 0.01 -0.04 1.64 1.69 3i8vA1 LEU 446 HD13 0.05 -0.01 -0.01 -0.04 0.93 0.92 3i8vA1 LEU 446 HD23 0.04 -0.00 -0.13 -0.04 0.89 0.77 3i8vA1 ALA 447 H -0.02 0.60 -0.06 -0.55 8.40 8.38 3i8vA1 ALA 447 HA 0.17 -0.02 0.46 -0.75 4.34 4.19 3i8vA1 ALA 447 HB3 0.10 0.01 0.08 -0.04 1.41 1.56 3i8vA1 VAL 448 H -0.21 0.69 -0.14 -0.55 8.24 8.04 3i8vA1 VAL 448 HA -0.09 -0.02 0.44 -0.75 4.13 3.70 3i8vA1 VAL 448 HB -0.26 0.16 0.07 -0.04 2.12 2.05 3i8vA1 VAL 448 HG13 -0.19 -0.02 -0.16 -0.04 0.97 0.57 3i8vA1 VAL 448 HG23 -0.40 0.00 -0.01 -0.04 0.95 0.50 3i8vA1 GLY 449 H -0.15 0.68 -0.09 -0.55 8.43 8.33 3i8vA1 GLY 449 HA2 -0.05 -0.01 0.30 -0.51 4.01 3.74 3i8vA1 GLY 449 HA3 -0.22 0.07 0.29 -0.51 4.01 3.64 3i8vA1 PHE 450 H -0.03 0.55 -0.22 -0.55 8.34 8.09 3i8vA1 PHE 450 HA 0.25 0.03 0.58 -0.75 4.62 4.73 3i8vA1 PHE 450 HB2 0.09 0.14 0.12 -0.04 3.15 3.46 3i8vA1 PHE 450 HB3 0.10 -0.08 -0.02 -0.04 3.06 3.02 3i8vA1 PHE 450 HD2 0.17 0.01 -0.07 -0.04 7.28 7.35 3i8vA1 PHE 450 HE2 0.14 -0.04 -0.08 -0.04 7.38 7.37 3i8vA1 PHE 450 HZ 0.13 -0.02 -0.02 -0.04 7.32 7.37 3i8vA1 LYS 451 H 0.16 0.64 -0.07 -0.55 8.42 8.60 3i8vA1 LYS 451 HA 0.12 -0.03 0.32 -0.75 4.32 3.97 3i8vA1 LYS 451 HB2 0.06 -0.10 0.07 -0.04 1.87 1.86 3i8vA1 LYS 451 HB3 0.08 0.22 0.16 -0.04 1.79 2.20 3i8vA1 LYS 451 HG2 -0.03 0.22 0.11 -0.04 1.46 1.72 3i8vA1 LYS 451 HG3 -0.01 -0.08 -0.26 -0.04 1.46 1.07 3i8vA1 LYS 451 HD2 0.03 -0.06 -0.06 -0.04 1.69 1.56 3i8vA1 LYS 451 HD3 0.02 0.01 -0.11 -0.04 1.68 1.55 3i8vA1 LYS 451 HE2 0.03 -0.04 -0.05 -0.04 2.99 2.89 3i8vA1 LYS 451 HE3 -0.08 0.03 -0.01 -0.04 2.99 2.89 3i8vA1 LEU 452 H 0.09 0.51 -0.39 -0.55 8.37 8.03 3i8vA1 LEU 452 HA -0.00 -0.01 0.30 -0.75 4.35 3.88 3i8vA1 LEU 452 HB2 0.02 0.15 0.00 -0.04 1.64 1.77 3i8vA1 LEU 452 HB3 -0.17 -0.06 -0.01 -0.04 1.64 1.36 3i8vA1 LEU 452 HG -0.23 0.24 0.02 -0.04 1.64 1.63 3i8vA1 LEU 452 HD13 -0.46 -0.02 -0.16 -0.04 0.93 0.25 3i8vA1 LEU 452 HD23 -0.45 -0.03 -0.07 -0.04 0.89 0.31 3i8vA1 LEU 453 H 0.26 0.45 -0.41 -0.55 8.37 8.12 3i8vA1 LEU 453 HA 0.19 0.12 0.33 -0.75 4.35 4.25 3i8vA1 LEU 453 HB2 0.15 0.19 0.05 -0.04 1.64 1.99 3i8vA1 LEU 453 HB3 0.03 -0.19 0.02 -0.04 1.64 1.46 3i8vA1 LEU 453 HG 0.26 0.21 0.12 -0.04 1.64 2.18 3i8vA1 LEU 453 HD13 0.33 -0.02 0.03 -0.04 0.93 1.22 3i8vA1 LEU 453 HD23 -0.61 -0.04 0.08 -0.04 0.89 0.27 3i8vA1 GLN 454 H 0.10 0.52 -0.39 -0.55 8.47 8.15 3i8vA1 GLN 454 HA 0.05 0.05 0.49 -0.75 4.36 4.19 3i8vA1 GLN 454 HB2 0.05 0.19 0.07 -0.04 2.15 2.42 3i8vA1 GLN 454 HB3 0.04 -0.08 0.09 -0.04 2.02 2.03 3i8vA1 GLN 454 HG2 0.05 -0.05 -0.06 -0.04 2.40 2.30 3i8vA1 GLN 454 HG3 0.08 0.02 -0.07 -0.04 2.39 2.37 3i8vA1 GLN 454 HE21 0.05 -0.04 -0.04 -0.04 6.97 6.90 3i8vA1 GLN 454 HE22 0.07 0.04 -0.07 -0.04 7.69 7.68 3i8vA1 GLU 455 H 0.07 0.31 -0.36 -0.55 8.60 8.07 3i8vA1 GLU 455 HA 0.04 0.05 0.55 -0.75 4.29 4.17 3i8vA1 GLU 455 HB2 0.04 0.17 0.02 -0.04 2.09 2.27 3i8vA1 GLU 455 HB3 0.03 -0.09 0.08 -0.04 1.99 1.97 3i8vA1 GLU 455 HG2 0.03 -0.03 -0.04 -0.04 2.34 2.26 3i8vA1 GLU 455 HG3 0.01 0.04 0.03 -0.04 2.34 2.37 3i8vA1 ASP 456 H 0.03 0.09 0.08 -0.55 8.40 8.05 3i8vA1 ASP 456 HA 0.02 0.02 0.29 -0.75 4.63 4.20 3i8vA1 ASP 456 HB2 0.02 0.00 0.12 -0.04 2.71 2.81 3i8vA1 ASP 456 HB3 0.03 0.01 0.10 -0.04 2.70 2.80 3i8vA1 ASN 457 H 0.02 0.11 0.19 -0.55 8.53 8.29 3i8vA1 ASN 457 HA 0.02 -0.03 0.33 -0.75 4.76 4.33 3i8vA1 ASN 457 HB2 -0.00 -0.04 -0.09 -0.04 2.88 2.70 3i8vA1 ASN 457 HB3 0.05 0.15 0.05 -0.04 2.79 2.99 3i8vA1 ASN 457 HD21 0.06 -0.13 -0.16 -0.04 7.03 6.76 3i8vA1 ASN 457 HD22 0.10 0.05 -0.09 -0.04 7.74 7.76 3i8vA1 CYS 458 H 0.04 0.27 -0.07 -0.55 8.50 8.20 3i8vA1 CYS 458 HA 0.11 0.20 0.88 -0.75 4.58 5.02 3i8vA1 CYS 458 HB2 0.11 0.16 -0.21 -0.04 2.97 2.99 3i8vA1 CYS 458 HB3 0.31 -0.03 0.06 -0.04 2.97 3.27 3i8vA1 ASP 459 H 0.01 -0.01 0.05 -0.55 8.40 7.90 3i8vA1 ASP 459 HA -0.09 0.11 0.57 -0.75 4.63 4.46 3i8vA1 ASP 459 HB2 0.01 0.24 0.15 -0.04 2.71 3.07 3i8vA1 ASP 459 HB3 -0.01 -0.06 0.23 -0.04 2.70 2.82 3i8vA1 ILE 460 H -0.42 0.47 0.26 -0.55 8.25 8.02 3i8vA1 ILE 460 HA -0.16 0.06 0.27 -0.75 4.18 3.59 3i8vA1 ILE 460 HB -0.36 -0.03 0.02 -0.04 1.89 1.48 3i8vA1 ILE 460 HG12 -1.12 0.09 0.10 -0.04 1.49 0.52 3i8vA1 ILE 460 HG13 -1.95 -0.03 -0.20 -0.04 1.21 -1.01 3i8vA1 ILE 460 HG23 -0.22 0.05 -0.13 -0.04 0.93 0.58 3i8vA1 ILE 460 HD13 -0.75 0.00 -0.07 -0.04 0.88 0.03 3i8vA1 PHE 461 H -0.27 0.10 -0.39 -0.55 8.34 7.22 3i8vA1 PHE 461 HA -0.09 0.22 0.76 -0.75 4.62 4.75 3i8vA1 PHE 461 HB2 -0.13 0.04 -0.00 -0.04 3.15 3.01 3i8vA1 PHE 461 HB3 -0.13 -0.04 0.12 -0.04 3.06 2.97 3i8vA1 PHE 461 HD2 -0.23 0.05 -0.09 -0.04 7.28 6.97 3i8vA1 PHE 461 HE2 -0.65 0.03 -0.11 -0.04 7.38 6.61 3i8vA1 PHE 461 HZ -1.33 0.02 -0.11 -0.04 7.32 5.87 3i8vA1 GLN 462 H 0.01 0.39 -0.39 -0.55 8.47 7.93 3i8vA1 GLN 462 HA 0.04 0.02 0.25 -0.75 4.36 3.91 3i8vA1 GLN 462 HB2 0.02 -0.04 0.09 -0.04 2.15 2.18 3i8vA1 GLN 462 HB3 0.01 0.01 0.15 -0.04 2.02 2.15 3i8vA1 GLN 462 HG2 0.01 0.07 0.09 -0.04 2.40 2.52 3i8vA1 GLN 462 HG3 0.03 0.05 -0.07 -0.04 2.39 2.36 3i8vA1 GLN 462 HE21 0.01 -0.07 0.01 -0.04 6.97 6.89 3i8vA1 GLN 462 HE22 0.02 0.02 -0.02 -0.04 7.69 7.68 3i8vA1 ASN 463 H 0.08 0.12 -0.36 -0.55 8.53 7.83 3i8vA1 ASN 463 HA 0.05 0.17 0.84 -0.75 4.76 5.08 3i8vA1 ASN 463 HB2 0.09 0.28 0.10 -0.04 2.88 3.31 3i8vA1 ASN 463 HB3 0.07 -0.09 0.12 -0.04 2.79 2.84 3i8vA1 ASN 463 HD21 0.03 -0.15 0.03 -0.04 7.03 6.90 3i8vA1 ASN 463 HD22 0.05 0.75 0.24 -0.04 7.74 8.74 3i8vA1 LEU 464 H 0.10 0.27 -0.25 -0.55 8.37 7.94 3i8vA1 LEU 464 HA 0.13 0.03 0.68 -0.75 4.35 4.43 3i8vA1 LEU 464 HB2 0.03 0.24 0.11 -0.04 1.64 1.98 3i8vA1 LEU 464 HB3 -0.02 -0.07 -0.05 -0.04 1.64 1.46 3i8vA1 LEU 464 HG 0.02 -0.07 0.02 -0.04 1.64 1.56 3i8vA1 LEU 464 HD13 0.10 0.01 -0.03 -0.04 0.93 0.97 3i8vA1 LEU 464 HD23 -0.36 -0.02 -0.12 -0.04 0.89 0.35 3i8vA1 SER 465 H 0.05 0.04 0.16 -0.55 8.46 8.16 3i8vA1 SER 465 HA 0.01 0.24 0.56 -0.75 4.49 4.55 3i8vA1 SER 465 HB2 0.01 0.00 0.18 -0.04 3.95 4.10 3i8vA1 SER 465 HB3 0.02 0.15 0.15 -0.04 3.93 4.22 3i8vA1 LYS 466 H -0.01 0.19 0.17 -0.55 8.42 8.23 3i8vA1 LYS 466 HA -0.03 0.17 0.40 -0.75 4.32 4.11 3i8vA1 LYS 466 HB2 -0.01 0.09 0.14 -0.04 1.87 2.05 3i8vA1 LYS 466 HB3 -0.02 -0.05 0.14 -0.04 1.79 1.82 3i8vA1 LYS 466 HG2 -0.03 -0.04 -0.04 -0.04 1.46 1.31 3i8vA1 LYS 466 HG3 -0.02 0.07 0.02 -0.04 1.46 1.49 3i8vA1 LYS 466 HD2 -0.02 0.01 -0.00 -0.04 1.69 1.64 3i8vA1 LYS 466 HD3 -0.02 -0.03 -0.11 -0.04 1.68 1.47 3i8vA1 LYS 466 HE2 -0.02 0.01 -0.02 -0.04 2.99 2.92 3i8vA1 LYS 466 HE3 -0.02 0.01 -0.03 -0.04 2.99 2.90 3i8vA1 ARG 467 H -0.02 0.11 -0.04 -0.55 8.46 7.97 3i8vA1 ARG 467 HA -0.04 0.11 0.45 -0.75 4.34 4.11 3i8vA1 ARG 467 HB2 -0.02 -0.03 0.06 -0.04 1.90 1.87 3i8vA1 ARG 467 HB3 -0.03 0.05 -0.01 -0.04 1.80 1.77 3i8vA1 ARG 467 HG2 -0.02 -0.04 0.06 -0.04 1.67 1.62 3i8vA1 ARG 467 HG3 -0.02 0.05 0.04 -0.04 1.67 1.70 3i8vA1 ARG 467 HD2 -0.03 0.02 0.02 -0.04 3.22 3.18 3i8vA1 ARG 467 HD3 -0.03 -0.00 0.03 -0.04 3.22 3.17 3i8vA1 GLN 468 H -0.02 0.05 -0.40 -0.55 8.47 7.56 3i8vA1 GLN 468 HA -0.04 0.04 0.37 -0.75 4.36 3.98 3i8vA1 GLN 468 HB2 -0.00 0.08 0.12 -0.04 2.15 2.30 3i8vA1 GLN 468 HB3 -0.03 0.06 -0.01 -0.04 2.02 1.99 3i8vA1 GLN 468 HG2 0.06 0.00 0.04 -0.04 2.40 2.45 3i8vA1 GLN 468 HG3 0.03 -0.06 0.04 -0.04 2.39 2.35 3i8vA1 GLN 468 HE21 0.17 0.13 0.05 -0.04 6.97 7.27 3i8vA1 GLN 468 HE22 0.15 -0.05 0.03 -0.04 7.69 7.78 3i8vA1 ARG 469 H -0.08 0.60 -0.16 -0.55 8.46 8.27 3i8vA1 ARG 469 HA -0.26 0.03 0.47 -0.75 4.34 3.82 3i8vA1 ARG 469 HB2 -0.08 0.10 0.14 -0.04 1.90 2.02 3i8vA1 ARG 469 HB3 -0.12 -0.02 -0.06 -0.04 1.80 1.56 3i8vA1 ARG 469 HG2 -0.15 -0.08 0.00 -0.04 1.67 1.40 3i8vA1 ARG 469 HG3 -0.04 0.17 -0.10 -0.04 1.67 1.65 3i8vA1 ARG 469 HD2 -0.06 -0.02 -0.06 -0.04 3.22 3.03 3i8vA1 ARG 469 HD3 -0.06 -0.06 -0.04 -0.04 3.22 3.02 3i8vA1 GLN 470 H -0.09 0.52 -0.15 -0.55 8.47 8.20 3i8vA1 GLN 470 HA -0.11 0.04 0.37 -0.75 4.36 3.91 3i8vA1 GLN 470 HB2 -0.07 0.08 0.13 -0.04 2.15 2.25 3i8vA1 GLN 470 HB3 -0.07 -0.04 0.01 -0.04 2.02 1.89 3i8vA1 GLN 470 HG2 -0.07 -0.02 0.02 -0.04 2.40 2.29 3i8vA1 GLN 470 HG3 -0.06 0.25 0.10 -0.04 2.39 2.63 3i8vA1 GLN 470 HE21 -0.03 -0.02 -0.04 -0.04 6.97 6.84 3i8vA1 GLN 470 HE22 -0.04 0.02 -0.03 -0.04 7.69 7.60 3i8vA1 SER 471 H -0.09 0.41 -0.28 -0.55 8.46 7.95 3i8vA1 SER 471 HA -0.08 0.03 0.41 -0.75 4.49 4.10 3i8vA1 SER 471 HB2 -0.08 0.00 0.07 -0.04 3.95 3.90 3i8vA1 SER 471 HB3 -0.07 0.06 0.16 -0.04 3.93 4.04 3i8vA1 LEU 472 H -0.14 0.62 -0.08 -0.55 8.37 8.23 3i8vA1 LEU 472 HA -0.09 -0.02 0.42 -0.75 4.35 3.91 3i8vA1 LEU 472 HB2 -0.29 -0.02 0.10 -0.04 1.64 1.38 3i8vA1 LEU 472 HB3 -0.35 0.13 0.21 -0.04 1.64 1.59 3i8vA1 LEU 472 HG -1.05 0.01 -0.05 -0.04 1.64 0.52 3i8vA1 LEU 472 HD13 -0.45 -0.01 -0.25 -0.04 0.93 0.18 3i8vA1 LEU 472 HD23 -0.39 -0.02 -0.10 -0.04 0.89 0.34 3i8vA1 ARG 473 H -0.17 0.68 -0.09 -0.55 8.46 8.32 3i8vA1 ARG 473 HA 0.01 0.00 0.36 -0.75 4.34 3.96 3i8vA1 ARG 473 HB2 -0.36 -0.00 0.08 -0.04 1.90 1.57 3i8vA1 ARG 473 HB3 -0.17 0.11 0.16 -0.04 1.80 1.85 3i8vA1 ARG 473 HG2 -0.12 0.01 -0.20 -0.04 1.67 1.32 3i8vA1 ARG 473 HG3 -0.27 -0.06 -0.10 -0.04 1.67 1.21 3i8vA1 ARG 473 HD2 -0.36 0.01 -0.04 -0.04 3.22 2.79 3i8vA1 ARG 473 HD3 -0.17 -0.02 -0.04 -0.04 3.22 2.95 3i8vA1 LYS 474 H -0.04 0.50 -0.25 -0.55 8.42 8.08 3i8vA1 LYS 474 HA 0.03 0.00 0.33 -0.75 4.32 3.93 3i8vA1 LYS 474 HB2 -0.02 0.03 0.12 -0.04 1.87 1.96 3i8vA1 LYS 474 HB3 -0.01 0.11 0.16 -0.04 1.79 2.02 3i8vA1 LYS 474 HG2 0.10 -0.02 -0.25 -0.04 1.46 1.24 3i8vA1 LYS 474 HG3 0.04 -0.03 0.02 -0.04 1.46 1.45 3i8vA1 LYS 474 HD2 -0.04 0.01 -0.01 -0.04 1.69 1.61 3i8vA1 LYS 474 HD3 -0.03 -0.01 -0.04 -0.04 1.68 1.56 3i8vA1 LYS 474 HE2 0.15 -0.02 -0.06 -0.04 2.99 3.03 3i8vA1 LYS 474 HE3 0.04 0.01 -0.03 -0.04 2.99 2.97 3i8vA1 MET 475 H 0.05 0.52 -0.15 -0.55 8.47 8.35 3i8vA1 MET 475 HA 0.12 -0.02 0.41 -0.75 4.52 4.28 3i8vA1 MET 475 HB2 0.05 0.11 0.15 -0.04 2.15 2.42 3i8vA1 MET 475 HB3 0.07 -0.05 -0.02 -0.04 2.03 1.99 3i8vA1 MET 475 HG2 0.28 -0.07 0.00 -0.04 2.63 2.81 3i8vA1 MET 475 HG3 0.12 0.21 0.06 -0.04 2.56 2.91 3i8vA1 MET 475 HE3 0.02 -0.00 -0.29 -0.04 2.10 1.79 3i8vA1 VAL 476 H 0.13 0.72 -0.07 -0.55 8.24 8.47 3i8vA1 VAL 476 HA 0.12 0.01 0.38 -0.75 4.13 3.89 3i8vA1 VAL 476 HB 0.45 0.10 0.10 -0.04 2.12 2.73 3i8vA1 VAL 476 HG13 0.15 -0.02 -0.16 -0.04 0.97 0.89 3i8vA1 VAL 476 HG23 0.29 0.06 0.00 -0.04 0.95 1.26 3i8vA1 ILE 477 H 0.19 0.63 -0.13 -0.55 8.25 8.40 3i8vA1 ILE 477 HA 0.14 -0.01 0.41 -0.75 4.18 3.96 3i8vA1 ILE 477 HB 0.10 0.15 0.15 -0.04 1.89 2.25 3i8vA1 ILE 477 HG12 0.21 -0.05 -0.00 -0.04 1.49 1.61 3i8vA1 ILE 477 HG13 0.33 0.05 0.04 -0.04 1.21 1.60 3i8vA1 ILE 477 HG23 0.07 -0.02 -0.14 -0.04 0.93 0.80 3i8vA1 ILE 477 HD13 0.05 -0.02 -0.12 -0.04 0.88 0.74 3i8vA1 ASP 478 H 0.08 0.51 -0.14 -0.55 8.40 8.30 3i8vA1 ASP 478 HA 0.04 -0.02 0.35 -0.75 4.63 4.25 3i8vA1 ASP 478 HB2 0.06 0.13 0.15 -0.04 2.71 3.01 3i8vA1 ASP 478 HB3 0.02 -0.04 -0.05 -0.04 2.70 2.60 3i8vA1 MET 479 H 0.05 0.53 -0.18 -0.55 8.47 8.32 3i8vA1 MET 479 HA 0.00 0.01 0.39 -0.75 4.52 4.17 3i8vA1 MET 479 HB2 0.04 0.09 0.10 -0.04 2.15 2.34 3i8vA1 MET 479 HB3 0.00 -0.02 -0.09 -0.04 2.03 1.88 3i8vA1 MET 479 HG2 -0.02 -0.01 -0.25 -0.04 2.63 2.30 3i8vA1 MET 479 HG3 0.00 0.03 -0.06 -0.04 2.56 2.50 3i8vA1 MET 479 HE3 0.02 0.02 -0.31 -0.04 2.10 1.79 3i8vA1 VAL 480 H 0.05 0.66 -0.05 -0.55 8.24 8.35 3i8vA1 VAL 480 HA 0.07 0.06 0.40 -0.75 4.13 3.91 3i8vA1 VAL 480 HB 0.04 0.05 0.11 -0.04 2.12 2.28 3i8vA1 VAL 480 HG13 0.07 -0.02 -0.07 -0.04 0.97 0.91 3i8vA1 VAL 480 HG23 0.01 0.03 -0.03 -0.04 0.95 0.92 3i8vA1 LEU 481 H 0.04 0.68 -0.07 -0.55 8.37 8.47 3i8vA1 LEU 481 HA 0.02 -0.08 0.37 -0.75 4.35 3.92 3i8vA1 LEU 481 HB2 0.02 0.16 0.08 -0.04 1.64 1.86 3i8vA1 LEU 481 HB3 0.01 -0.10 0.01 -0.04 1.64 1.52 3i8vA1 LEU 481 HG 0.02 0.15 0.04 -0.04 1.64 1.81 3i8vA1 LEU 481 HD13 0.02 -0.02 -0.07 -0.04 0.93 0.81 3i8vA1 LEU 481 HD23 -0.03 -0.04 -0.08 -0.04 0.89 0.70 3i8vA1 ALA 482 H 0.01 0.40 -0.54 -0.55 8.40 7.72 3i8vA1 ALA 482 HA -0.05 -0.03 0.45 -0.75 4.34 3.96 3i8vA1 ALA 482 HB3 -0.04 0.04 0.09 -0.04 1.41 1.46 3i8vA1 THR 483 H 0.05 0.53 -0.50 -0.55 8.28 7.81 3i8vA1 THR 483 HA 0.15 0.12 0.62 -0.75 4.39 4.52 3i8vA1 THR 483 HB 0.23 -0.10 0.09 -0.04 4.32 4.50 3i8vA1 THR 483 HG23 0.06 0.06 -0.06 -0.04 1.22 1.23 3i8vA1 ASP 484 H 0.04 0.43 -0.29 -0.55 8.40 8.03 3i8vA1 ASP 484 HA 0.09 -0.04 0.67 -0.75 4.63 4.60 3i8vA1 ASP 484 HB2 0.04 -0.00 0.17 -0.04 2.71 2.88 3i8vA1 ASP 484 HB3 0.02 0.27 0.23 -0.04 2.70 3.18 3i8vA1 MET 485 H 0.11 0.14 0.21 -0.55 8.47 8.37 3i8vA1 MET 485 HA 0.16 0.18 0.26 -0.75 4.52 4.37 3i8vA1 MET 485 HB2 0.11 -0.09 0.16 -0.04 2.15 2.29 3i8vA1 MET 485 HB3 0.12 0.01 0.04 -0.04 2.03 2.17 3i8vA1 MET 485 HG2 0.18 0.11 0.08 -0.04 2.63 2.96 3i8vA1 MET 485 HG3 0.15 -0.02 0.05 -0.04 2.56 2.70 3i8vA1 MET 485 HE3 0.06 -0.02 0.05 -0.04 2.10 2.14 3i8vA1 SER 486 H 0.06 0.03 -0.25 -0.55 8.46 7.74 3i8vA1 SER 486 HA 0.07 0.12 0.53 -0.75 4.49 4.45 3i8vA1 SER 486 HB2 0.04 0.06 0.16 -0.04 3.95 4.16 3i8vA1 SER 486 HB3 0.04 -0.07 0.12 -0.04 3.93 3.98 3i8vA1 LYS 487 H 0.03 0.58 -0.44 -0.55 8.42 8.03 3i8vA1 LYS 487 HA -0.00 0.11 0.82 -0.75 4.32 4.49 3i8vA1 LYS 487 HB2 -0.06 0.27 0.03 -0.04 1.87 2.06 3i8vA1 LYS 487 HB3 -0.05 -0.08 0.11 -0.04 1.79 1.73 3i8vA1 LYS 487 HG2 0.00 -0.10 -0.02 -0.04 1.46 1.29 3i8vA1 LYS 487 HG3 -0.01 0.12 0.01 -0.04 1.46 1.53 3i8vA1 LYS 487 HD2 -0.01 -0.00 -0.01 -0.04 1.69 1.62 3i8vA1 LYS 487 HD3 0.01 0.02 -0.24 -0.04 1.68 1.42 3i8vA1 LYS 487 HE2 0.01 -0.08 -0.04 -0.04 2.99 2.83 3i8vA1 LYS 487 HE3 0.00 0.05 -0.04 -0.04 2.99 2.96 3i8vA1 HIS 488 H 0.12 0.49 -0.16 -0.55 8.41 8.31 3i8vA1 HIS 488 HA -0.17 0.09 0.22 -0.75 4.63 4.02 3i8vA1 HIS 488 HB2 0.16 0.02 0.14 -0.04 3.26 3.54 3i8vA1 HIS 488 HB3 0.09 0.07 0.19 -0.04 3.20 3.51 3i8vA1 HIS 488 HD2 0.10 -0.03 -0.09 -0.04 6.97 6.90 3i8vA1 HIS 488 HE1 0.07 0.07 0.02 -0.04 7.75 7.86 3i8vA1 MET 489 H 0.07 0.14 -0.23 -0.55 8.47 7.90 3i8vA1 MET 489 HA -0.12 0.09 0.33 -0.75 4.52 4.07 3i8vA1 MET 489 HB2 0.08 0.01 0.09 -0.04 2.15 2.28 3i8vA1 MET 489 HB3 0.01 0.01 -0.00 -0.04 2.03 2.01 3i8vA1 MET 489 HG2 0.04 0.01 -0.01 -0.04 2.63 2.62 3i8vA1 MET 489 HG3 0.03 0.01 0.05 -0.04 2.56 2.61 3i8vA1 MET 489 HE3 0.20 0.01 0.01 -0.04 2.10 2.28 3i8vA1 THR 490 H -0.04 0.16 -0.15 -0.55 8.28 7.70 3i8vA1 THR 490 HA -0.04 0.05 0.54 -0.75 4.39 4.19 3i8vA1 THR 490 HB -0.03 0.09 0.11 -0.04 4.32 4.44 3i8vA1 THR 490 HG23 -0.02 -0.00 -0.05 -0.04 1.22 1.10 3i8vA1 LEU 491 H -0.10 0.56 -0.04 -0.55 8.37 8.24 3i8vA1 LEU 491 HA -0.06 -0.00 0.44 -0.75 4.35 3.97 3i8vA1 LEU 491 HB2 -0.20 0.12 0.10 -0.04 1.64 1.62 3i8vA1 LEU 491 HB3 -0.11 0.02 -0.06 -0.04 1.64 1.45 3i8vA1 LEU 491 HG -0.07 -0.05 -0.04 -0.04 1.64 1.44 3i8vA1 LEU 491 HD13 -0.09 -0.01 -0.01 -0.04 0.93 0.77 3i8vA1 LEU 491 HD23 -0.31 0.01 -0.07 -0.04 0.89 0.48 3i8vA1 LEU 492 H -0.22 0.66 -0.13 -0.55 8.37 8.14 3i8vA1 LEU 492 HA -0.06 0.01 0.37 -0.75 4.35 3.91 3i8vA1 LEU 492 HB2 -0.33 0.03 0.08 -0.04 1.64 1.38 3i8vA1 LEU 492 HB3 -0.25 0.06 0.12 -0.04 1.64 1.53 3i8vA1 LEU 492 HG -0.04 -0.02 -0.18 -0.04 1.64 1.35 3i8vA1 LEU 492 HD13 -0.01 0.00 0.02 -0.04 0.93 0.90 3i8vA1 LEU 492 HD23 0.04 -0.00 -0.14 -0.04 0.89 0.74 3i8vA1 ALA 493 H -0.08 0.62 -0.02 -0.55 8.40 8.38 3i8vA1 ALA 493 HA -0.02 0.00 0.50 -0.75 4.34 4.06 3i8vA1 ALA 493 HB3 -0.02 0.00 0.13 -0.04 1.41 1.48 3i8vA1 ASP 494 H -0.04 0.62 -0.21 -0.55 8.40 8.22 3i8vA1 ASP 494 HA -0.02 -0.01 0.45 -0.75 4.63 4.29 3i8vA1 ASP 494 HB2 -0.03 0.15 0.17 -0.04 2.71 2.97 3i8vA1 ASP 494 HB3 -0.02 -0.08 0.00 -0.04 2.70 2.56 3i8vA1 LEU 495 H -0.02 0.68 0.02 -0.55 8.37 8.50 3i8vA1 LEU 495 HA -0.01 -0.01 0.43 -0.75 4.35 4.01 3i8vA1 LEU 495 HB2 0.02 0.04 0.10 -0.04 1.64 1.76 3i8vA1 LEU 495 HB3 -0.00 0.08 0.15 -0.04 1.64 1.83 3i8vA1 LEU 495 HG 0.00 0.01 -0.23 -0.04 1.64 1.38 3i8vA1 LEU 495 HD13 0.05 -0.01 -0.02 -0.04 0.93 0.91 3i8vA1 LEU 495 HD23 0.12 -0.01 -0.10 -0.04 0.89 0.86 3i8vA1 LYS 496 H -0.02 0.66 -0.12 -0.55 8.42 8.39 3i8vA1 LYS 496 HA -0.02 0.01 0.39 -0.75 4.32 3.94 3i8vA1 LYS 496 HB2 -0.01 0.04 0.12 -0.04 1.87 1.97 3i8vA1 LYS 496 HB3 -0.02 0.09 0.16 -0.04 1.79 1.98 3i8vA1 LYS 496 HG2 -0.01 -0.03 -0.02 -0.04 1.46 1.36 3i8vA1 LYS 496 HG3 -0.02 -0.01 -0.22 -0.04 1.46 1.17 3i8vA1 LYS 496 HD2 -0.02 -0.02 0.07 -0.04 1.69 1.67 3i8vA1 LYS 496 HD3 -0.01 0.01 0.02 -0.04 1.68 1.66 3i8vA1 LYS 496 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.91 3i8vA1 LYS 496 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.90 3i8vA1 THR 497 H -0.02 0.53 -0.13 -0.55 8.28 8.12 3i8vA1 THR 497 HA -0.02 -0.01 0.46 -0.75 4.39 4.07 3i8vA1 THR 497 HB -0.02 0.10 0.15 -0.04 4.32 4.50 3i8vA1 THR 497 HG23 -0.02 -0.03 -0.05 -0.04 1.22 1.08 3i8vA1 MET 498 H -0.03 0.53 -0.16 -0.55 8.47 8.26 3i8vA1 MET 498 HA -0.03 -0.04 0.40 -0.75 4.52 4.10 3i8vA1 MET 498 HB2 -0.03 0.18 0.22 -0.04 2.15 2.47 3i8vA1 MET 498 HB3 -0.05 -0.01 -0.05 -0.04 2.03 1.88 3i8vA1 MET 498 HG2 -0.03 -0.06 0.04 -0.04 2.63 2.53 3i8vA1 MET 498 HG3 -0.02 0.02 0.02 -0.04 2.56 2.53 3i8vA1 MET 498 HE3 -0.06 0.01 -0.05 -0.04 2.10 1.96 3i8vA1 VAL 499 H -0.05 0.58 -0.07 -0.55 8.24 8.15 3i8vA1 VAL 499 HA -0.08 0.01 0.42 -0.75 4.13 3.73 3i8vA1 VAL 499 HB -0.05 0.10 0.17 -0.04 2.12 2.31 3i8vA1 VAL 499 HG13 -0.06 -0.01 -0.17 -0.04 0.97 0.69 3i8vA1 VAL 499 HG23 -0.09 0.04 0.02 -0.04 0.95 0.88 3i8vA1 GLU 500 H -0.04 0.45 -0.20 -0.55 8.60 8.27 3i8vA1 GLU 500 HA -0.04 0.02 0.38 -0.75 4.29 3.89 3i8vA1 GLU 500 HB2 -0.02 0.11 0.14 -0.04 2.09 2.27 3i8vA1 GLU 500 HB3 -0.02 -0.08 0.08 -0.04 1.99 1.93 3i8vA1 GLU 500 HG2 -0.03 0.18 0.05 -0.04 2.34 2.51 3i8vA1 GLU 500 HG3 -0.02 -0.09 0.01 -0.04 2.34 2.20 3i8vA1 THR 501 H -0.04 0.35 -0.34 -0.55 8.28 7.70 3i8vA1 THR 501 HA -0.03 0.18 0.94 -0.75 4.39 4.73 3i8vA1 THR 501 HB -0.02 -0.08 0.18 -0.04 4.32 4.35 3i8vA1 THR 501 HG23 -0.02 -0.00 -0.11 -0.04 1.22 1.05 3i8vA1 LYS 502 H -0.05 0.35 -0.18 -0.55 8.42 7.99 3i8vA1 LYS 502 HA -0.05 -0.02 0.47 -0.75 4.32 3.96 3i8vA1 LYS 502 HB2 -0.08 -0.07 0.06 -0.04 1.87 1.75 3i8vA1 LYS 502 HB3 -0.07 0.07 0.15 -0.04 1.79 1.90 3i8vA1 LYS 502 HG2 -0.06 0.21 0.13 -0.04 1.46 1.70 3i8vA1 LYS 502 HG3 -0.06 -0.11 -0.18 -0.04 1.46 1.06 3i8vA1 LYS 502 HD2 -0.08 -0.02 -0.03 -0.04 1.69 1.52 3i8vA1 LYS 502 HD3 -0.10 -0.04 0.09 -0.04 1.68 1.59 3i8vA1 LYS 502 HE2 -0.07 -0.01 0.03 -0.04 2.99 2.90 3i8vA1 LYS 502 HE3 -0.06 -0.12 -0.02 -0.04 2.99 2.76 3i8vA1 LYS 503 H -0.05 0.17 0.29 -0.55 8.42 8.27 3i8vA1 LYS 503 HA -0.04 0.16 0.94 -0.75 4.32 4.63 3i8vA1 LYS 503 HB2 -0.04 -0.06 0.08 -0.04 1.87 1.82 3i8vA1 LYS 503 HB3 -0.03 -0.01 0.10 -0.04 1.79 1.80 3i8vA1 LYS 503 HG2 -0.03 0.15 -0.11 -0.04 1.46 1.43 3i8vA1 LYS 503 HG3 -0.04 -0.01 0.15 -0.04 1.46 1.52 3i8vA1 LYS 503 HD2 -0.02 -0.09 0.02 -0.04 1.69 1.56 3i8vA1 LYS 503 HD3 -0.02 0.01 -0.00 -0.04 1.68 1.63 3i8vA1 LYS 503 HE2 -0.03 0.25 0.06 -0.04 2.99 3.23 3i8vA1 LYS 503 HE3 -0.02 -0.12 0.04 -0.04 2.99 2.85 3i8vA1 VAL 504 H -0.04 0.21 0.18 -0.55 8.24 8.04 3i8vA1 VAL 504 HA -0.05 0.24 0.83 -0.75 4.13 4.39 3i8vA1 VAL 504 HB -0.04 -0.03 -0.00 -0.04 2.12 2.02 3i8vA1 VAL 504 HG13 -0.03 -0.05 -0.15 -0.04 0.97 0.70 3i8vA1 VAL 504 HG23 -0.05 0.02 -0.31 -0.04 0.95 0.57 3i8vA1 THR 505 H -0.04 0.76 0.21 -0.55 8.28 8.66 3i8vA1 THR 505 HA -0.03 0.16 0.67 -0.75 4.39 4.43 3i8vA1 THR 505 HB -0.03 -0.16 0.19 -0.04 4.32 4.28 3i8vA1 THR 505 HG23 -0.04 0.04 -0.06 -0.04 1.22 1.12 3i8vA1 SER 506 H -0.02 0.14 0.14 -0.55 8.46 8.17 3i8vA1 SER 506 HA -0.02 0.08 0.41 -0.75 4.49 4.21 3i8vA1 SER 506 HB2 -0.02 -0.03 0.08 -0.04 3.95 3.94 3i8vA1 SER 506 HB3 -0.01 0.04 0.06 -0.04 3.93 3.97 3i8vA1 SER 507 H -0.02 0.01 -0.26 -0.55 8.46 7.64 3i8vA1 SER 507 HA -0.02 0.16 0.48 -0.75 4.49 4.36 3i8vA1 SER 507 HB2 -0.02 -0.02 0.01 -0.04 3.95 3.87 3i8vA1 SER 507 HB3 -0.02 0.05 0.08 -0.04 3.93 4.00 3i8vA1 GLY 508 H -0.03 0.54 -0.17 -0.55 8.43 8.23 3i8vA1 GLY 508 HA2 -0.03 0.05 0.26 -0.51 4.01 3.78 3i8vA1 GLY 508 HA3 -0.02 0.15 0.79 -0.51 4.01 4.42 3i8vA1 VAL 509 H -0.04 -0.13 -0.04 -0.55 8.24 7.48 3i8vA1 VAL 509 HA -0.06 0.18 0.77 -0.75 4.13 4.27 3i8vA1 VAL 509 HB -0.05 -0.18 0.05 -0.04 2.12 1.91 3i8vA1 VAL 509 HG13 -0.06 0.08 -0.05 -0.04 0.97 0.89 3i8vA1 VAL 509 HG23 -0.03 -0.01 -0.09 -0.04 0.95 0.78 3i8vA1 LEU 510 H -0.09 0.67 0.36 -0.55 8.37 8.76 3i8vA1 LEU 510 HA -0.08 0.11 0.57 -0.75 4.35 4.20 3i8vA1 LEU 510 HB2 -0.13 0.20 0.19 -0.04 1.64 1.86 3i8vA1 LEU 510 HB3 -0.13 -0.11 -0.07 -0.04 1.64 1.29 3i8vA1 LEU 510 HG -0.12 0.06 0.06 -0.04 1.64 1.60 3i8vA1 LEU 510 HD13 -0.20 0.01 -0.10 -0.04 0.93 0.60 3i8vA1 LEU 510 HD23 -0.11 0.02 0.03 -0.04 0.89 0.80 3i8vA1 LEU 511 H -0.08 0.51 0.28 -0.55 8.37 8.54 3i8vA1 LEU 511 HA -0.07 0.11 0.83 -0.75 4.35 4.46 3i8vA1 LEU 511 HB2 -0.05 -0.00 -0.23 -0.04 1.64 1.31 3i8vA1 LEU 511 HB3 -0.05 0.07 0.02 -0.04 1.64 1.64 3i8vA1 LEU 511 HG -0.04 -0.01 -0.08 -0.04 1.64 1.47 3i8vA1 LEU 511 HD13 -0.03 -0.00 -0.12 -0.04 0.93 0.73 3i8vA1 LEU 511 HD23 -0.03 -0.03 -0.09 -0.04 0.89 0.69 3i8vA1 LEU 512 H -0.09 0.31 -0.02 -0.55 8.37 8.02 3i8vA1 LEU 512 HA -0.05 0.11 0.87 -0.75 4.35 4.53 3i8vA1 LEU 512 HB2 -0.12 0.06 0.10 -0.04 1.64 1.64 3i8vA1 LEU 512 HB3 -0.05 -0.09 -0.03 -0.04 1.64 1.43 3i8vA1 LEU 512 HG -0.12 -0.01 -0.40 -0.04 1.64 1.07 3i8vA1 LEU 512 HD13 -0.12 0.00 -0.14 -0.04 0.93 0.63 3i8vA1 LEU 512 HD23 -0.06 0.04 -0.07 -0.04 0.89 0.75 3i8vA1 ASP 513 H -0.03 0.19 0.02 -0.55 8.40 8.04 3i8vA1 ASP 513 HA -0.01 0.12 0.34 -0.75 4.63 4.32 3i8vA1 ASP 513 HB2 -0.00 -0.04 0.05 -0.04 2.71 2.68 3i8vA1 ASP 513 HB3 -0.01 0.02 0.06 -0.04 2.70 2.73 3i8vA1 ASN 514 H 0.00 0.05 -0.07 -0.55 8.53 7.96 3i8vA1 ASN 514 HA 0.06 0.30 0.95 -0.75 4.76 5.31 3i8vA1 ASN 514 HB2 0.06 -0.12 0.06 -0.04 2.88 2.83 3i8vA1 ASN 514 HB3 0.03 0.11 -0.02 -0.04 2.79 2.88 3i8vA1 ASN 514 HD21 -0.00 0.10 0.03 -0.04 7.03 7.12 3i8vA1 ASN 514 HD22 0.01 0.04 -0.02 -0.04 7.74 7.73 3i8vA1 TYR 515 H 0.18 0.20 0.17 -0.55 8.29 8.29 3i8vA1 TYR 515 HA 0.05 0.12 0.33 -0.75 4.56 4.30 3i8vA1 TYR 515 HB2 0.03 0.07 0.13 -0.04 3.06 3.25 3i8vA1 TYR 515 HB3 0.02 -0.02 0.14 -0.04 2.98 3.09 3i8vA1 TYR 515 HD2 0.03 0.00 -0.05 -0.04 7.15 7.10 3i8vA1 TYR 515 HE2 0.02 0.03 -0.05 -0.04 6.85 6.81 3i8vA1 SER 516 H 0.09 0.08 -0.14 -0.55 8.46 7.95 3i8vA1 SER 516 HA -0.13 0.07 0.33 -0.75 4.49 4.01 3i8vA1 SER 516 HB2 0.05 0.00 0.08 -0.04 3.95 4.04 3i8vA1 SER 516 HB3 0.00 -0.02 0.03 -0.04 3.93 3.90 3i8vA1 ASP 517 H -0.03 0.09 -0.21 -0.55 8.40 7.71 3i8vA1 ASP 517 HA -0.03 0.09 0.49 -0.75 4.63 4.42 3i8vA1 ASP 517 HB2 -0.02 0.07 0.09 -0.04 2.71 2.80 3i8vA1 ASP 517 HB3 -0.03 0.08 0.00 -0.04 2.70 2.71 3i8vA1 ARG 518 H -0.04 0.33 -0.19 -0.55 8.46 8.01 3i8vA1 ARG 518 HA 0.16 0.08 0.38 -0.75 4.34 4.21 3i8vA1 ARG 518 HB2 0.05 -0.01 0.12 -0.04 1.90 2.01 3i8vA1 ARG 518 HB3 0.29 -0.06 -0.02 -0.04 1.80 1.98 3i8vA1 ARG 518 HG2 0.01 -0.01 -0.05 -0.04 1.67 1.58 3i8vA1 ARG 518 HG3 0.03 0.09 -0.11 -0.04 1.67 1.63 3i8vA1 ARG 518 HD2 0.09 -0.05 -0.08 -0.04 3.22 3.14 3i8vA1 ARG 518 HD3 -0.04 0.22 -0.00 -0.04 3.22 3.35 3i8vA1 ILE 519 H -0.36 0.62 -0.02 -0.55 8.25 7.94 3i8vA1 ILE 519 HA -0.12 0.03 0.41 -0.75 4.18 3.75 3i8vA1 ILE 519 HB -0.72 -0.03 0.06 -0.04 1.89 1.16 3i8vA1 ILE 519 HG12 -0.02 0.01 -0.02 -0.04 1.49 1.41 3i8vA1 ILE 519 HG13 -0.06 0.00 -0.08 -0.04 1.21 1.03 3i8vA1 ILE 519 HG23 -0.31 0.04 -0.03 -0.04 0.93 0.58 3i8vA1 ILE 519 HD13 0.00 0.00 0.05 -0.04 0.88 0.89 3i8vA1 GLN 520 H -0.10 0.40 -0.23 -0.55 8.47 8.00 3i8vA1 GLN 520 HA -0.03 -0.00 0.43 -0.75 4.36 4.00 3i8vA1 GLN 520 HB2 -0.04 0.08 0.15 -0.04 2.15 2.29 3i8vA1 GLN 520 HB3 -0.02 0.22 0.19 -0.04 2.02 2.37 3i8vA1 GLN 520 HG2 -0.02 0.01 -0.08 -0.04 2.40 2.28 3i8vA1 GLN 520 HG3 0.00 -0.00 -0.23 -0.04 2.39 2.12 3i8vA1 GLN 520 HE21 -0.02 -0.02 0.03 -0.04 6.97 6.92 3i8vA1 GLN 520 HE22 -0.00 0.00 -0.00 -0.04 7.69 7.64 3i8vA1 VAL 521 H 0.05 0.51 -0.17 -0.55 8.24 8.08 3i8vA1 VAL 521 HA 0.17 0.03 0.43 -0.75 4.13 4.01 3i8vA1 VAL 521 HB 0.28 0.09 0.11 -0.04 2.12 2.56 3i8vA1 VAL 521 HG13 0.30 -0.01 -0.11 -0.04 0.97 1.11 3i8vA1 VAL 521 HG23 0.03 0.06 0.01 -0.04 0.95 1.01 3i8vA1 LEU 522 H 0.03 0.47 -0.17 -0.55 8.37 8.15 3i8vA1 LEU 522 HA -0.07 0.05 0.43 -0.75 4.35 4.00 3i8vA1 LEU 522 HB2 -0.08 0.03 0.16 -0.04 1.64 1.71 3i8vA1 LEU 522 HB3 -0.12 -0.04 -0.01 -0.04 1.64 1.42 3i8vA1 LEU 522 HG -0.31 0.18 0.03 -0.04 1.64 1.49 3i8vA1 LEU 522 HD13 -0.19 -0.04 -0.09 -0.04 0.93 0.56 3i8vA1 LEU 522 HD23 -0.79 -0.01 -0.07 -0.04 0.89 -0.01 3i8vA1 ARG 523 H -0.02 0.81 -0.07 -0.55 8.46 8.64 3i8vA1 ARG 523 HA -0.02 0.00 0.39 -0.75 4.34 3.95 3i8vA1 ARG 523 HB2 -0.01 0.11 0.15 -0.04 1.90 2.10 3i8vA1 ARG 523 HB3 -0.03 -0.03 -0.02 -0.04 1.80 1.68 3i8vA1 ARG 523 HG2 -0.01 -0.07 -0.24 -0.04 1.67 1.31 3i8vA1 ARG 523 HG3 -0.03 0.27 -0.04 -0.04 1.67 1.84 3i8vA1 ARG 523 HD2 -0.02 0.08 -0.07 -0.04 3.22 3.18 3i8vA1 ARG 523 HD3 -0.01 -0.10 -0.11 -0.04 3.22 2.96 3i8vA1 ASN 524 H 0.04 0.52 -0.21 -0.55 8.53 8.34 3i8vA1 ASN 524 HA 0.04 0.01 0.44 -0.75 4.76 4.50 3i8vA1 ASN 524 HB2 0.17 0.13 0.14 -0.04 2.88 3.29 3i8vA1 ASN 524 HB3 0.15 -0.04 -0.01 -0.04 2.79 2.85 3i8vA1 ASN 524 HD21 0.01 -0.05 -0.32 -0.04 7.03 6.63 3i8vA1 ASN 524 HD22 0.08 -0.03 -0.05 -0.04 7.74 7.70 3i8vA1 MET 525 H -0.01 0.44 -0.35 -0.55 8.47 8.00 3i8vA1 MET 525 HA -0.86 -0.00 0.32 -0.75 4.52 3.23 3i8vA1 MET 525 HB2 0.07 0.10 0.07 -0.04 2.15 2.35 3i8vA1 MET 525 HB3 -0.08 0.08 0.17 -0.04 2.03 2.16 3i8vA1 MET 525 HG2 -0.18 -0.05 -0.21 -0.04 2.63 2.15 3i8vA1 MET 525 HG3 -0.32 -0.03 -0.04 -0.04 2.56 2.13 3i8vA1 MET 525 HE3 0.34 0.01 -0.16 -0.04 2.10 2.25 3i8vA1 VAL 526 H -0.10 0.56 -0.11 -0.55 8.24 8.04 3i8vA1 VAL 526 HA -0.13 0.02 0.43 -0.75 4.13 3.69 3i8vA1 VAL 526 HB -0.06 0.12 0.07 -0.04 2.12 2.22 3i8vA1 VAL 526 HG13 -0.13 -0.02 -0.18 -0.04 0.97 0.61 3i8vA1 VAL 526 HG23 -0.07 0.01 -0.01 -0.04 0.95 0.84 3i8vA1 HIS 527 H 0.00 0.48 -0.23 -0.55 8.41 8.12 3i8vA1 HIS 527 HA -0.06 -0.00 0.44 -0.75 4.63 4.26 3i8vA1 HIS 527 HB2 -0.04 0.14 0.04 -0.04 3.26 3.37 3i8vA1 HIS 527 HB3 -0.11 0.06 0.13 -0.04 3.20 3.23 3i8vA1 HIS 527 HD2 -0.02 -0.01 -0.07 -0.04 6.97 6.83 3i8vA1 HIS 527 HE1 0.14 -0.10 -0.05 -0.04 7.75 7.70 3i8vA1 CYS 528 H -0.34 0.78 -0.12 -0.55 8.50 8.28 3i8vA1 CYS 528 HA -0.60 0.00 0.41 -0.75 4.58 3.63 3i8vA1 CYS 528 HB2 -0.96 0.15 0.12 -0.04 2.97 2.24 3i8vA1 CYS 528 HB3 -1.54 -0.06 -0.12 -0.04 2.97 1.21 3i8vA1 ALA 529 H -0.21 0.57 -0.21 -0.55 8.40 8.01 3i8vA1 ALA 529 HA 0.16 -0.01 0.32 -0.75 4.34 4.06 3i8vA1 ALA 529 HB3 -0.08 0.03 0.06 -0.04 1.41 1.39 3i8vA1 ASP 530 H -0.11 0.61 -0.19 -0.55 8.40 8.16 3i8vA1 ASP 530 HA -0.03 -0.03 0.46 -0.75 4.63 4.26 3i8vA1 ASP 530 HB2 -0.11 0.15 0.14 -0.04 2.71 2.85 3i8vA1 ASP 530 HB3 0.03 0.14 0.10 -0.04 2.70 2.92 3i8vA1 LEU 531 H -0.05 0.43 -0.52 -0.55 8.37 7.68 3i8vA1 LEU 531 HA 0.10 0.05 0.83 -0.75 4.35 4.58 3i8vA1 LEU 531 HB2 -0.13 0.10 0.14 -0.04 1.64 1.71 3i8vA1 LEU 531 HB3 -0.04 -0.14 0.17 -0.04 1.64 1.59 3i8vA1 LEU 531 HG -0.34 0.26 -0.02 -0.04 1.64 1.50 3i8vA1 LEU 531 HD13 -0.20 -0.04 -0.06 -0.04 0.93 0.60 3i8vA1 LEU 531 HD23 0.20 -0.02 -0.17 -0.04 0.89 0.86 3i8vA1 SER 532 H 0.03 0.34 -0.48 -0.55 8.46 7.81 3i8vA1 SER 532 HA 0.24 0.16 0.64 -0.75 4.49 4.79 3i8vA1 SER 532 HB2 0.23 -0.10 0.05 -0.04 3.95 4.09 3i8vA1 SER 532 HB3 0.38 0.09 0.05 -0.04 3.93 4.41 3i8vA1 ASN 533 H -0.09 0.15 -0.15 -0.55 8.53 7.90 3i8vA1 ASN 533 HA -0.14 0.03 0.28 -0.75 4.76 4.18 3i8vA1 ASN 533 HB2 0.05 0.05 0.06 -0.04 2.88 3.00 3i8vA1 ASN 533 HB3 0.26 -0.05 0.01 -0.04 2.79 2.96 3i8vA1 ASN 533 HD21 -1.18 0.04 0.00 -0.04 7.03 5.85 3i8vA1 ASN 533 HD22 -0.69 -0.03 -0.05 -0.04 7.74 6.93 3i8vA1 PRO 534 HA -1.90 0.04 0.30 -0.51 4.44 2.37 3i8vA1 PRO 534 HB2 -0.31 0.06 -0.07 -0.04 2.28 1.92 3i8vA1 PRO 534 HB3 -0.51 -0.01 0.07 -0.04 2.02 1.53 3i8vA1 PRO 534 HG2 -0.23 0.03 -0.02 -0.04 2.03 1.77 3i8vA1 PRO 534 HG3 -0.10 -0.02 -0.01 -0.04 2.03 1.86 3i8vA1 PRO 534 HD2 -0.13 0.33 -0.25 -0.04 3.68 3.59 3i8vA1 PRO 534 HD3 -0.01 -0.01 -0.03 -0.04 3.65 3.56 3i8vA1 THR 535 H -0.23 0.47 -0.73 -0.55 8.28 7.24 3i8vA1 THR 535 HA -0.19 0.09 0.67 -0.75 4.39 4.20 3i8vA1 THR 535 HB -0.45 -0.07 0.12 -0.04 4.32 3.89 3i8vA1 THR 535 HG23 -1.18 -0.02 -0.09 -0.04 1.22 -0.12 3i8vA1 LYS 536 H -0.05 0.38 -0.06 -0.55 8.42 8.13 3i8vA1 LYS 536 HA 0.04 0.13 0.64 -0.75 4.32 4.38 3i8vA1 LYS 536 HB2 0.12 -0.04 0.07 -0.04 1.87 1.98 3i8vA1 LYS 536 HB3 0.01 -0.02 0.13 -0.04 1.79 1.86 3i8vA1 LYS 536 HG2 -0.18 0.17 -0.03 -0.04 1.46 1.39 3i8vA1 LYS 536 HG3 -0.05 -0.11 -0.02 -0.04 1.46 1.24 3i8vA1 LYS 536 HD2 -0.58 0.15 0.08 -0.04 1.69 1.30 3i8vA1 LYS 536 HD3 -0.87 -0.01 -0.06 -0.04 1.68 0.69 3i8vA1 LYS 536 HE2 -2.55 -0.00 0.01 -0.04 2.99 0.41 3i8vA1 LYS 536 HE3 -0.96 0.01 -0.08 -0.04 2.99 1.91 3i8vA1 PRO 537 HA 0.03 0.08 0.41 -0.51 4.44 4.45 3i8vA1 PRO 537 HB2 -0.00 -0.11 0.06 -0.04 2.28 2.18 3i8vA1 PRO 537 HB3 -0.00 0.03 0.11 -0.04 2.02 2.12 3i8vA1 PRO 537 HG2 0.02 0.09 0.08 -0.04 2.03 2.19 3i8vA1 PRO 537 HG3 0.05 0.06 0.08 -0.04 2.03 2.18 3i8vA1 PRO 537 HD2 0.01 0.10 0.18 -0.04 3.68 3.94 3i8vA1 PRO 537 HD3 0.05 0.21 0.17 -0.04 3.65 4.04 3i8vA1 LEU 538 H -0.03 0.17 0.17 -0.55 8.37 8.13 3i8vA1 LEU 538 HA 0.03 0.14 0.30 -0.75 4.35 4.07 3i8vA1 LEU 538 HB2 -0.17 0.09 0.13 -0.04 1.64 1.65 3i8vA1 LEU 538 HB3 -0.23 -0.04 0.12 -0.04 1.64 1.45 3i8vA1 LEU 538 HG -0.67 -0.04 -0.25 -0.04 1.64 0.64 3i8vA1 LEU 538 HD13 -0.75 0.01 0.04 -0.04 0.93 0.19 3i8vA1 LEU 538 HD23 -1.17 0.01 -0.03 -0.04 0.89 -0.33 3i8vA1 GLU 539 H -0.13 0.08 -0.23 -0.55 8.60 7.78 3i8vA1 GLU 539 HA -0.23 0.07 0.39 -0.75 4.29 3.77 3i8vA1 GLU 539 HB2 -0.13 -0.02 0.07 -0.04 2.09 1.97 3i8vA1 GLU 539 HB3 -0.14 0.04 -0.07 -0.04 1.99 1.78 3i8vA1 GLU 539 HG2 -0.20 0.00 0.06 -0.04 2.34 2.16 3i8vA1 GLU 539 HG3 -0.15 0.01 0.03 -0.04 2.34 2.18 3i8vA1 LEU 540 H -0.05 0.38 -0.22 -0.55 8.37 7.93 3i8vA1 LEU 540 HA -0.34 0.04 0.64 -0.75 4.35 3.93 3i8vA1 LEU 540 HB2 0.16 0.15 0.07 -0.04 1.64 1.97 3i8vA1 LEU 540 HB3 0.25 -0.04 0.03 -0.04 1.64 1.84 3i8vA1 LEU 540 HG 0.02 0.02 0.04 -0.04 1.64 1.68 3i8vA1 LEU 540 HD13 0.12 0.01 0.07 -0.04 0.93 1.09 3i8vA1 LEU 540 HD23 -0.05 -0.04 -0.08 -0.04 0.89 0.67 3i8vA1 TYR 541 H 0.22 0.51 -0.10 -0.55 8.29 8.37 3i8vA1 TYR 541 HA 0.40 -0.01 0.35 -0.75 4.56 4.54 3i8vA1 TYR 541 HB2 0.14 0.27 0.00 -0.04 3.06 3.43 3i8vA1 TYR 541 HB3 0.05 0.01 0.05 -0.04 2.98 3.06 3i8vA1 TYR 541 HD2 0.20 -0.04 -0.03 -0.04 7.15 7.24 3i8vA1 TYR 541 HE2 0.22 -0.00 -0.09 -0.04 6.85 6.94 3i8vA1 ARG 542 H -0.11 0.64 -0.24 -0.55 8.46 8.20 3i8vA1 ARG 542 HA -0.10 0.00 0.38 -0.75 4.34 3.87 3i8vA1 ARG 542 HB2 -0.27 0.10 0.07 -0.04 1.90 1.76 3i8vA1 ARG 542 HB3 -0.19 -0.04 -0.01 -0.04 1.80 1.51 3i8vA1 ARG 542 HG2 -0.45 -0.04 -0.00 -0.04 1.67 1.13 3i8vA1 ARG 542 HG3 -0.56 0.09 0.02 -0.04 1.67 1.18 3i8vA1 ARG 542 HD2 -1.69 -0.01 -0.06 -0.04 3.22 1.42 3i8vA1 ARG 542 HD3 -0.59 -0.01 -0.09 -0.04 3.22 2.48 3i8vA1 GLN 543 H -0.26 0.34 -0.25 -0.55 8.47 7.75 3i8vA1 GLN 543 HA -0.23 0.02 0.59 -0.75 4.36 3.98 3i8vA1 GLN 543 HB2 -0.96 0.15 0.22 -0.04 2.15 1.52 3i8vA1 GLN 543 HB3 -0.86 -0.06 0.05 -0.04 2.02 1.12 3i8vA1 GLN 543 HG2 -0.44 -0.05 0.07 -0.04 2.40 1.94 3i8vA1 GLN 543 HG3 -0.45 0.19 0.15 -0.04 2.39 2.24 3i8vA1 GLN 543 HE21 -0.61 -0.10 -0.03 -0.04 6.97 6.18 3i8vA1 GLN 543 HE22 -0.52 0.38 -0.03 -0.04 7.69 7.48 3i8vA1 TRP 544 H -0.04 0.65 -0.02 -0.55 7.97 8.01 3i8vA1 TRP 544 HA 0.20 0.01 0.51 -0.75 4.62 4.59 3i8vA1 TRP 544 HB2 0.27 0.16 0.14 -0.04 3.23 3.76 3i8vA1 TRP 544 HB3 0.29 -0.06 0.02 -0.04 3.23 3.44 3i8vA1 TRP 544 HD1 0.17 0.01 -0.24 -0.04 7.22 7.11 3i8vA1 TRP 544 HE1 0.04 0.01 -0.06 -0.04 10.20 10.15 3i8vA1 TRP 544 HE3 -0.03 -0.03 0.06 -0.04 7.59 7.54 3i8vA1 TRP 544 HZ2 -0.46 -0.02 -0.04 -0.04 7.44 6.88 3i8vA1 TRP 544 HZ3 -0.37 0.00 -0.04 -0.04 7.13 6.68 3i8vA1 TRP 544 HH2 -0.47 0.00 -0.28 -0.04 7.19 6.40 3i8vA1 THR 545 H 0.20 0.60 -0.15 -0.55 8.28 8.38 3i8vA1 THR 545 HA 0.01 -0.01 0.41 -0.75 4.39 4.04 3i8vA1 THR 545 HB 0.03 0.12 0.15 -0.04 4.32 4.58 3i8vA1 THR 545 HG23 -0.07 -0.02 -0.12 -0.04 1.22 0.97 3i8vA1 ASP 546 H -0.00 0.65 -0.03 -0.55 8.40 8.47 3i8vA1 ASP 546 HA -0.04 -0.04 0.46 -0.75 4.63 4.26 3i8vA1 ASP 546 HB2 -0.06 0.17 0.21 -0.04 2.71 2.99 3i8vA1 ASP 546 HB3 -0.04 -0.05 0.01 -0.04 2.70 2.58 3i8vA1 ARG 547 H 0.08 0.42 -0.48 -0.55 8.46 7.93 3i8vA1 ARG 547 HA 0.03 0.02 0.37 -0.75 4.34 4.00 3i8vA1 ARG 547 HB2 0.37 0.11 0.19 -0.04 1.90 2.53 3i8vA1 ARG 547 HB3 0.23 -0.04 -0.15 -0.04 1.80 1.80 3i8vA1 ARG 547 HG2 0.05 0.03 0.06 -0.04 1.67 1.77 3i8vA1 ARG 547 HG3 0.02 0.03 0.04 -0.04 1.67 1.72 3i8vA1 ARG 547 HD2 0.07 -0.03 -0.06 -0.04 3.22 3.16 3i8vA1 ARG 547 HD3 0.12 0.03 0.10 -0.04 3.22 3.44 3i8vA1 ILE 548 H -0.01 0.59 0.05 -0.55 8.25 8.33 3i8vA1 ILE 548 HA -0.38 -0.06 0.43 -0.75 4.18 3.42 3i8vA1 ILE 548 HB -0.86 0.06 0.12 -0.04 1.89 1.18 3i8vA1 ILE 548 HG12 -0.98 0.04 0.00 -0.04 1.49 0.51 3i8vA1 ILE 548 HG13 -1.49 -0.04 -0.02 -0.04 1.21 -0.38 3i8vA1 ILE 548 HG23 -0.44 0.03 0.06 -0.04 0.93 0.54 3i8vA1 ILE 548 HD13 -0.92 -0.02 0.03 -0.04 0.88 -0.06 3i8vA1 MET 549 H -0.29 0.58 -0.19 -0.55 8.47 8.03 3i8vA1 MET 549 HA -0.61 0.04 0.48 -0.75 4.52 3.67 3i8vA1 MET 549 HB2 -0.32 0.11 0.09 -0.04 2.15 1.99 3i8vA1 MET 549 HB3 -0.91 -0.05 -0.00 -0.04 2.03 1.02 3i8vA1 MET 549 HG2 -0.23 0.28 0.04 -0.04 2.63 2.68 3i8vA1 MET 549 HG3 -0.17 -0.08 -0.01 -0.04 2.56 2.26 3i8vA1 MET 549 HE3 -0.18 -0.01 -0.02 -0.04 2.10 1.84 3i8vA1 ALA 550 H -0.18 0.55 -0.06 -0.55 8.40 8.16 3i8vA1 ALA 550 HA -0.03 0.00 0.53 -0.75 4.34 4.09 3i8vA1 ALA 550 HB3 -0.01 0.04 0.14 -0.04 1.41 1.54 3i8vA1 GLU 551 H -0.07 0.47 -0.26 -0.55 8.60 8.20 3i8vA1 GLU 551 HA 0.06 0.04 0.50 -0.75 4.29 4.13 3i8vA1 GLU 551 HB2 0.05 -0.11 0.17 -0.04 2.09 2.16 3i8vA1 GLU 551 HB3 0.03 0.14 0.17 -0.04 1.99 2.29 3i8vA1 GLU 551 HG2 0.17 0.11 -0.10 -0.04 2.34 2.48 3i8vA1 GLU 551 HG3 0.10 0.02 0.16 -0.04 2.34 2.58 3i8vA1 PHE 552 H 0.07 0.72 0.08 -0.55 8.34 8.66 3i8vA1 PHE 552 HA -0.04 -0.05 0.57 -0.75 4.62 4.35 3i8vA1 PHE 552 HB2 -0.30 0.07 0.25 -0.04 3.15 3.13 3i8vA1 PHE 552 HB3 -0.07 0.08 -0.02 -0.04 3.06 3.01 3i8vA1 PHE 552 HD2 -0.10 0.01 -0.06 -0.04 7.28 7.09 3i8vA1 PHE 552 HE2 -0.11 -0.04 -0.04 -0.04 7.38 7.15 3i8vA1 PHE 552 HZ -0.14 -0.03 -0.02 -0.04 7.32 7.09 3i8vA1 PHE 553 H -0.07 0.82 -0.05 -0.55 8.34 8.49 3i8vA1 PHE 553 HA 0.02 0.11 0.43 -0.75 4.62 4.43 3i8vA1 PHE 553 HB2 0.01 0.11 0.15 -0.04 3.15 3.38 3i8vA1 PHE 553 HB3 -0.02 -0.10 0.05 -0.04 3.06 2.94 3i8vA1 PHE 553 HD2 0.02 -0.02 -0.19 -0.04 7.28 7.04 3i8vA1 PHE 553 HE2 0.02 0.02 -0.17 -0.04 7.38 7.21 3i8vA1 PHE 553 HZ 0.01 -0.06 -0.09 -0.04 7.32 7.14 3i8vA1 GLN 554 H 0.13 0.55 -0.11 -0.55 8.47 8.50 3i8vA1 GLN 554 HA 0.07 -0.01 0.56 -0.75 4.36 4.23 3i8vA1 GLN 554 HB2 0.06 0.10 0.22 -0.04 2.15 2.49 3i8vA1 GLN 554 HB3 0.04 0.13 0.19 -0.04 2.02 2.35 3i8vA1 GLN 554 HG2 0.03 -0.08 0.12 -0.04 2.40 2.42 3i8vA1 GLN 554 HG3 0.04 -0.02 0.09 -0.04 2.39 2.46 3i8vA1 GLN 554 HE21 0.03 0.03 0.04 -0.04 6.97 7.04 3i8vA1 GLN 554 HE22 0.03 -0.02 0.05 -0.04 7.69 7.72 3i8vA1 GLN 555 H 0.05 0.48 -0.11 -0.55 8.47 8.34 3i8vA1 GLN 555 HA -0.12 0.03 0.52 -0.75 4.36 4.03 3i8vA1 GLN 555 HB2 -0.09 0.16 0.28 -0.04 2.15 2.46 3i8vA1 GLN 555 HB3 -0.06 0.15 0.27 -0.04 2.02 2.33 3i8vA1 GLN 555 HG2 0.01 -0.02 -0.12 -0.04 2.40 2.23 3i8vA1 GLN 555 HG3 -0.28 -0.01 0.13 -0.04 2.39 2.19 3i8vA1 GLN 555 HE21 -0.02 -0.14 0.07 -0.04 6.97 6.84 3i8vA1 GLN 555 HE22 0.13 0.08 0.02 -0.04 7.69 7.88 3i8vA1 GLY 556 H 0.07 0.62 0.03 -0.55 8.43 8.60 3i8vA1 GLY 556 HA2 0.05 -0.14 0.42 -0.51 4.01 3.84 3i8vA1 GLY 556 HA3 0.06 0.49 0.44 -0.51 4.01 4.50 3i8vA1 ASP 557 H 0.05 0.67 -0.03 -0.55 8.40 8.54 3i8vA1 ASP 557 HA 0.03 -0.03 0.51 -0.75 4.63 4.37 3i8vA1 ASP 557 HB2 0.04 0.15 0.22 -0.04 2.71 3.08 3i8vA1 ASP 557 HB3 0.03 -0.04 0.05 -0.04 2.70 2.69 3i8vA1 ARG 558 H 0.05 0.51 -0.16 -0.55 8.46 8.30 3i8vA1 ARG 558 HA 0.08 0.03 0.57 -0.75 4.34 4.27 3i8vA1 ARG 558 HB2 0.03 0.10 0.20 -0.04 1.90 2.18 3i8vA1 ARG 558 HB3 0.16 -0.05 0.04 -0.04 1.80 1.91 3i8vA1 ARG 558 HG2 0.04 -0.05 0.04 -0.04 1.67 1.67 3i8vA1 ARG 558 HG3 0.02 0.10 0.09 -0.04 1.67 1.84 3i8vA1 ARG 558 HD2 -0.03 -0.02 -0.00 -0.04 3.22 3.13 3i8vA1 ARG 558 HD3 -0.12 0.01 -0.02 -0.04 3.22 3.05 3i8vA1 GLU 559 H 0.14 0.60 -0.01 -0.55 8.60 8.78 3i8vA1 GLU 559 HA 0.13 -0.00 0.49 -0.75 4.29 4.15 3i8vA1 GLU 559 HB2 0.09 0.08 0.13 -0.04 2.09 2.34 3i8vA1 GLU 559 HB3 0.07 0.03 -0.24 -0.04 1.99 1.81 3i8vA1 GLU 559 HG2 0.20 -0.02 -0.02 -0.04 2.34 2.46 3i8vA1 GLU 559 HG3 0.34 0.14 0.04 -0.04 2.34 2.83 3i8vA1 ARG 560 H 0.06 0.59 -0.13 -0.55 8.46 8.42 3i8vA1 ARG 560 HA 0.04 0.06 0.35 -0.75 4.34 4.03 3i8vA1 ARG 560 HB2 0.04 0.04 0.15 -0.04 1.90 2.09 3i8vA1 ARG 560 HB3 0.04 0.08 0.16 -0.04 1.80 2.05 3i8vA1 ARG 560 HG2 0.04 0.02 -0.04 -0.04 1.67 1.65 3i8vA1 ARG 560 HG3 0.04 -0.03 0.05 -0.04 1.67 1.69 3i8vA1 ARG 560 HD2 0.07 0.02 0.01 -0.04 3.22 3.27 3i8vA1 ARG 560 HD3 0.07 -0.02 0.00 -0.04 3.22 3.23 3i8vA1 GLU 561 H 0.05 0.50 -0.10 -0.55 8.60 8.51 3i8vA1 GLU 561 HA 0.03 -0.01 0.43 -0.75 4.29 3.98 3i8vA1 GLU 561 HB2 0.06 0.15 0.16 -0.04 2.09 2.41 3i8vA1 GLU 561 HB3 0.04 -0.06 0.03 -0.04 1.99 1.96 3i8vA1 GLU 561 HG2 0.03 -0.07 0.08 -0.04 2.34 2.34 3i8vA1 GLU 561 HG3 0.04 0.27 0.16 -0.04 2.34 2.77 3i8vA1 ARG 562 H 0.05 0.32 -0.50 -0.55 8.46 7.78 3i8vA1 ARG 562 HA 0.01 0.09 0.56 -0.75 4.34 4.25 3i8vA1 ARG 562 HB2 0.02 0.05 0.15 -0.04 1.90 2.07 3i8vA1 ARG 562 HB3 -0.02 -0.06 0.11 -0.04 1.80 1.79 3i8vA1 ARG 562 HG2 0.03 -0.04 0.00 -0.04 1.67 1.62 3i8vA1 ARG 562 HG3 0.07 0.03 -0.02 -0.04 1.67 1.71 3i8vA1 ARG 562 HD2 0.12 0.01 -0.08 -0.04 3.22 3.23 3i8vA1 ARG 562 HD3 -0.04 -0.04 -0.01 -0.04 3.22 3.09 3i8vA1 GLY 563 H 0.02 0.37 -0.28 -0.55 8.43 7.99 3i8vA1 GLY 563 HA2 0.01 0.02 0.31 -0.51 4.01 3.83 3i8vA1 GLY 563 HA3 -0.00 0.01 0.46 -0.51 4.01 3.97 3i8vA1 MET 564 H 0.00 0.30 -0.22 -0.55 8.47 8.00 3i8vA1 MET 564 HA -0.03 0.07 0.56 -0.75 4.52 4.37 3i8vA1 MET 564 HB2 -0.01 -0.05 0.01 -0.04 2.15 2.06 3i8vA1 MET 564 HB3 -0.04 -0.00 -0.01 -0.04 2.03 1.93 3i8vA1 MET 564 HG2 -0.11 0.00 -0.03 -0.04 2.63 2.46 3i8vA1 MET 564 HG3 -0.07 0.10 -0.12 -0.04 2.56 2.43 3i8vA1 MET 564 HE3 -0.37 -0.02 -0.03 -0.04 2.10 1.64 3i8vA1 GLU 565 H -0.02 0.10 0.09 -0.55 8.60 8.23 3i8vA1 GLU 565 HA 0.01 0.07 0.55 -0.75 4.29 4.16 3i8vA1 GLU 565 HB2 -0.01 0.03 0.11 -0.04 2.09 2.18 3i8vA1 GLU 565 HB3 -0.01 -0.04 0.02 -0.04 1.99 1.91 3i8vA1 GLU 565 HG2 -0.00 -0.03 -0.05 -0.04 2.34 2.22 3i8vA1 GLU 565 HG3 0.00 0.04 -0.05 -0.04 2.34 2.30 3i8vA1 ILE 566 H 0.02 0.12 0.09 -0.55 8.25 7.93 3i8vA1 ILE 566 HA 0.03 0.01 0.37 -0.75 4.18 3.84 3i8vA1 ILE 566 HB 0.02 -0.04 0.10 -0.04 1.89 1.93 3i8vA1 ILE 566 HG12 0.04 0.07 0.01 -0.04 1.49 1.57 3i8vA1 ILE 566 HG13 0.03 0.13 -0.04 -0.04 1.21 1.29 3i8vA1 ILE 566 HG23 0.03 0.01 -0.22 -0.04 0.93 0.72 3i8vA1 ILE 566 HD13 0.03 -0.02 -0.00 -0.04 0.88 0.85 3i8vA1 SER 567 H 0.02 0.08 0.12 -0.55 8.46 8.14 3i8vA1 SER 567 HA -0.01 0.10 0.37 -0.75 4.49 4.19 3i8vA1 SER 567 HB2 -0.07 -0.03 0.04 -0.04 3.95 3.86 3i8vA1 SER 567 HB3 -0.09 0.05 0.07 -0.04 3.93 3.91 3i8vA1 PRO 568 HA 0.01 0.02 0.42 -0.51 4.44 4.39 3i8vA1 PRO 568 HB2 -0.02 0.01 0.08 -0.04 2.28 2.30 3i8vA1 PRO 568 HB3 0.01 0.05 0.09 -0.04 2.02 2.13 3i8vA1 PRO 568 HG2 -0.01 0.03 0.09 -0.04 2.03 2.10 3i8vA1 PRO 568 HG3 -0.00 0.09 0.10 -0.04 2.03 2.17 3i8vA1 PRO 568 HD2 -0.05 0.03 0.19 -0.04 3.68 3.81 3i8vA1 PRO 568 HD3 -0.02 0.16 0.19 -0.04 3.65 3.94 3i8vA1 MET 569 H 0.05 0.15 0.18 -0.55 8.47 8.31 3i8vA1 MET 569 HA 0.13 0.02 0.31 -0.75 4.52 4.22 3i8vA1 MET 569 HB2 0.20 0.14 -0.22 -0.04 2.15 2.24 3i8vA1 MET 569 HB3 0.20 -0.01 0.14 -0.04 2.03 2.32 3i8vA1 MET 569 HG2 0.09 -0.02 0.04 -0.04 2.63 2.70 3i8vA1 MET 569 HG3 0.07 -0.05 -0.01 -0.04 2.56 2.53 3i8vA1 MET 569 HE3 0.12 -0.01 -0.17 -0.04 2.10 2.01 3i8vA1 CYS 570 H 0.06 0.42 -0.39 -0.55 8.50 8.04 3i8vA1 CYS 570 HA 0.27 0.15 0.54 -0.75 4.58 4.79 3i8vA1 CYS 570 HB2 0.00 0.13 -0.07 -0.04 2.97 2.99 3i8vA1 CYS 570 HB3 0.05 -0.09 0.18 -0.04 2.97 3.06 3i8vA1 ASP 571 H 0.11 0.07 -0.26 -0.55 8.40 7.77 3i8vA1 ASP 571 HA -0.05 0.16 0.82 -0.75 4.63 4.81 3i8vA1 ASP 571 HB2 0.02 0.07 0.00 -0.04 2.71 2.76 3i8vA1 ASP 571 HB3 0.01 0.01 0.06 -0.04 2.70 2.74 3i8vA1 LYS 572 H -0.41 0.27 0.11 -0.55 8.42 7.83 3i8vA1 LYS 572 HA -1.57 0.09 0.27 -0.75 4.32 2.36 3i8vA1 LYS 572 HB2 -0.81 0.03 0.05 -0.04 1.87 1.11 3i8vA1 LYS 572 HB3 -1.08 0.03 0.09 -0.04 1.79 0.79 3i8vA1 LYS 572 HG2 -0.60 -0.04 0.10 -0.04 1.46 0.88 3i8vA1 LYS 572 HG3 -0.94 0.03 -0.11 -0.04 1.46 0.40 3i8vA1 LYS 572 HD2 -0.26 0.01 -0.02 -0.04 1.69 1.38 3i8vA1 LYS 572 HD3 -0.21 0.02 0.01 -0.04 1.68 1.46 3i8vA1 LYS 572 HE2 -0.26 -0.00 0.02 -0.04 2.99 2.71 3i8vA1 LYS 572 HE3 -0.24 -0.00 -0.01 -0.04 2.99 2.70 3i8vA1 HIS 573 H -0.36 0.03 -0.25 -0.55 8.41 7.28 3i8vA1 HIS 573 HA -0.10 0.13 0.45 -0.75 4.63 4.35 3i8vA1 HIS 573 HB2 -0.06 -0.01 -0.01 -0.04 3.26 3.14 3i8vA1 HIS 573 HB3 -0.05 0.04 0.05 -0.04 3.20 3.20 3i8vA1 HIS 573 HD2 -0.04 0.02 0.01 -0.04 6.97 6.91 3i8vA1 HIS 573 HE1 -0.04 0.02 -0.01 -0.04 7.75 7.67 3i8vA1 THR 574 H -0.04 0.23 -0.47 -0.55 8.28 7.45 3i8vA1 THR 574 HA 0.02 0.24 0.89 -0.75 4.39 4.78 3i8vA1 THR 574 HB 0.02 0.01 0.11 -0.04 4.32 4.42 3i8vA1 THR 574 HG23 0.04 -0.00 -0.23 -0.04 1.22 0.99 3i8vA1 ALA 575 H 0.00 0.34 -0.07 -0.55 8.40 8.12 3i8vA1 ALA 575 HA 0.07 0.13 1.00 -0.75 4.34 4.80 3i8vA1 ALA 575 HB3 0.17 0.03 -0.13 -0.04 1.41 1.44 3i8vA1 SER 576 H 0.08 0.21 0.09 -0.55 8.46 8.30 3i8vA1 SER 576 HA 0.07 0.25 1.01 -0.75 4.49 5.06 3i8vA1 SER 576 HB2 0.04 0.14 0.03 -0.04 3.95 4.13 3i8vA1 SER 576 HB3 0.06 -0.02 0.21 -0.04 3.93 4.13 3i8vA1 VAL 577 H 0.10 0.33 0.03 -0.55 8.24 8.16 3i8vA1 VAL 577 HA 0.04 0.08 0.36 -0.75 4.13 3.86 3i8vA1 VAL 577 HB 0.11 0.01 0.11 -0.04 2.12 2.31 3i8vA1 VAL 577 HG13 0.07 0.02 -0.10 -0.04 0.97 0.91 3i8vA1 VAL 577 HG23 0.13 0.03 0.02 -0.04 0.95 1.09 3i8vA1 GLU 578 H 0.10 0.09 -0.19 -0.55 8.60 8.05 3i8vA1 GLU 578 HA 0.23 0.11 0.36 -0.75 4.29 4.24 3i8vA1 GLU 578 HB2 0.08 -0.08 0.06 -0.04 2.09 2.11 3i8vA1 GLU 578 HB3 0.17 0.31 -0.01 -0.04 1.99 2.42 3i8vA1 GLU 578 HG2 0.04 0.16 -0.15 -0.04 2.34 2.35 3i8vA1 GLU 578 HG3 0.41 -0.03 -0.06 -0.04 2.34 2.62 3i8vA1 LYS 579 H 0.07 0.05 -0.10 -0.55 8.42 7.88 3i8vA1 LYS 579 HA 0.11 0.12 0.45 -0.75 4.32 4.25 3i8vA1 LYS 579 HB2 0.06 0.01 0.13 -0.04 1.87 2.04 3i8vA1 LYS 579 HB3 0.08 0.02 -0.01 -0.04 1.79 1.84 3i8vA1 LYS 579 HG2 0.05 0.05 0.06 -0.04 1.46 1.58 3i8vA1 LYS 579 HG3 0.04 -0.04 0.08 -0.04 1.46 1.50 3i8vA1 LYS 579 HD2 0.07 0.02 0.03 -0.04 1.69 1.76 3i8vA1 LYS 579 HD3 0.03 0.04 0.03 -0.04 1.68 1.73 3i8vA1 LYS 579 HE2 0.06 -0.03 0.00 -0.04 2.99 2.98 3i8vA1 LYS 579 HE3 0.05 0.02 0.00 -0.04 2.99 3.03 3i8vA1 SER 580 H 0.05 0.51 -0.18 -0.55 8.46 8.29 3i8vA1 SER 580 HA 0.07 0.02 0.46 -0.75 4.49 4.28 3i8vA1 SER 580 HB2 -0.00 0.13 0.12 -0.04 3.95 4.16 3i8vA1 SER 580 HB3 -0.01 -0.02 -0.01 -0.04 3.93 3.85 3i8vA1 GLN 581 H -0.05 0.48 -0.13 -0.55 8.47 8.23 3i8vA1 GLN 581 HA 0.09 0.01 0.56 -0.75 4.36 4.27 3i8vA1 GLN 581 HB2 -0.52 0.13 0.18 -0.04 2.15 1.90 3i8vA1 GLN 581 HB3 -0.35 -0.01 0.01 -0.04 2.02 1.62 3i8vA1 GLN 581 HG2 -0.33 0.12 0.08 -0.04 2.40 2.24 3i8vA1 GLN 581 HG3 -0.95 -0.01 0.01 -0.04 2.39 1.40 3i8vA1 GLN 581 HE21 -0.22 -0.01 -0.04 -0.04 6.97 6.66 3i8vA1 GLN 581 HE22 -0.19 0.01 -0.03 -0.04 7.69 7.44 3i8vA1 VAL 582 H 0.11 0.45 -0.20 -0.55 8.24 8.05 3i8vA1 VAL 582 HA 0.18 0.03 0.47 -0.75 4.13 4.05 3i8vA1 VAL 582 HB 0.18 0.06 0.20 -0.04 2.12 2.52 3i8vA1 VAL 582 HG13 0.21 -0.01 -0.08 -0.04 0.97 1.05 3i8vA1 VAL 582 HG23 0.28 0.07 -0.07 -0.04 0.95 1.19 3i8vA1 GLY 583 H 0.17 0.79 0.03 -0.55 8.43 8.87 3i8vA1 GLY 583 HA2 0.36 0.00 0.45 -0.51 4.01 4.31 3i8vA1 GLY 583 HA3 0.21 0.05 0.32 -0.51 4.01 4.08 3i8vA1 PHE 584 H 0.28 0.53 -0.28 -0.55 8.34 8.32 3i8vA1 PHE 584 HA 0.08 -0.01 0.42 -0.75 4.62 4.35 3i8vA1 PHE 584 HB2 0.02 0.08 0.14 -0.04 3.15 3.36 3i8vA1 PHE 584 HB3 0.04 0.14 0.24 -0.04 3.06 3.44 3i8vA1 PHE 584 HD2 0.02 -0.00 0.04 -0.04 7.28 7.30 3i8vA1 PHE 584 HE2 -0.03 -0.01 -0.01 -0.04 7.38 7.30 3i8vA1 PHE 584 HZ -0.03 0.05 -0.00 -0.04 7.32 7.30 3i8vA1 ILE 585 H 0.16 0.63 -0.01 -0.55 8.25 8.49 3i8vA1 ILE 585 HA -0.12 -0.09 0.52 -0.75 4.18 3.74 3i8vA1 ILE 585 HB 0.10 0.12 0.20 -0.04 1.89 2.26 3i8vA1 ILE 585 HG12 -0.01 -0.04 0.04 -0.04 1.49 1.44 3i8vA1 ILE 585 HG13 0.12 0.08 0.13 -0.04 1.21 1.50 3i8vA1 ILE 585 HG23 0.07 -0.00 -0.12 -0.04 0.93 0.83 3i8vA1 ILE 585 HD13 0.24 0.00 -0.04 -0.04 0.88 1.05 3i8vA1 ASP 586 H 0.09 0.72 0.00 -0.55 8.40 8.67 3i8vA1 ASP 586 HA -0.06 -0.00 0.35 -0.75 4.63 4.17 3i8vA1 ASP 586 HB2 0.05 0.04 0.16 -0.04 2.71 2.92 3i8vA1 ASP 586 HB3 -0.32 -0.03 -0.00 -0.04 2.70 2.31 3i8vA1 TYR 587 H 0.23 0.49 -0.20 -0.55 8.29 8.25 3i8vA1 TYR 587 HA 0.07 0.12 0.53 -0.75 4.56 4.53 3i8vA1 TYR 587 HB2 0.08 0.15 0.12 -0.04 3.06 3.37 3i8vA1 TYR 587 HB3 0.08 -0.06 0.05 -0.04 2.98 3.00 3i8vA1 TYR 587 HD2 0.07 0.10 0.09 -0.04 7.15 7.37 3i8vA1 TYR 587 HE2 0.05 -0.02 -0.01 -0.04 6.85 6.83 3i8vA1 ILE 588 H 0.06 0.29 -0.05 -0.55 8.25 8.00 3i8vA1 ILE 588 HA 0.02 0.16 0.88 -0.75 4.18 4.49 3i8vA1 ILE 588 HB -0.24 0.12 0.22 -0.04 1.89 1.95 3i8vA1 ILE 588 HG12 0.15 -0.04 -0.10 -0.04 1.49 1.47 3i8vA1 ILE 588 HG13 0.20 -0.05 0.01 -0.04 1.21 1.33 3i8vA1 ILE 588 HG23 -0.51 -0.02 -0.09 -0.04 0.93 0.27 3i8vA1 ILE 588 HD13 -0.03 0.02 -0.09 -0.04 0.88 0.74 3i8vA1 VAL 589 H -0.21 0.44 0.33 -0.55 8.24 8.25 3i8vA1 VAL 589 HA -0.07 0.08 0.25 -0.75 4.13 3.64 3i8vA1 VAL 589 HB -0.22 -0.06 0.15 -0.04 2.12 1.94 3i8vA1 VAL 589 HG13 0.05 0.02 -0.05 -0.04 0.97 0.96 3i8vA1 VAL 589 HG23 -1.04 0.02 -0.02 -0.04 0.95 -0.13 3i8vA1 HIS 590 H 0.11 0.71 0.17 -0.55 8.41 8.85 3i8vA1 HIS 590 HA 0.12 -0.00 0.47 -0.75 4.63 4.47 3i8vA1 HIS 590 HB2 0.01 -0.06 0.01 -0.04 3.26 3.19 3i8vA1 HIS 590 HB3 0.01 0.18 0.05 -0.04 3.20 3.40 3i8vA1 HIS 590 HD2 0.03 -0.00 -0.04 -0.04 6.97 6.91 3i8vA1 HIS 590 HE1 0.02 0.00 -0.06 -0.04 7.75 7.67 3i8vA1 PRO 591 HA 0.05 0.02 0.47 -0.51 4.44 4.47 3i8vA1 PRO 591 HB2 0.13 0.07 -0.07 -0.04 2.28 2.37 3i8vA1 PRO 591 HB3 0.08 -0.02 0.03 -0.04 2.02 2.07 3i8vA1 PRO 591 HG2 0.11 0.20 -0.19 -0.04 2.03 2.11 3i8vA1 PRO 591 HG3 0.10 0.02 -0.01 -0.04 2.03 2.10 3i8vA1 PRO 591 HD2 0.10 -0.02 -0.68 -0.04 3.68 3.05 3i8vA1 PRO 591 HD3 0.15 0.22 -0.07 -0.04 3.65 3.92 3i8vA1 LEU 592 H 0.09 0.46 -0.32 -0.55 8.37 8.06 3i8vA1 LEU 592 HA 0.01 0.01 0.47 -0.75 4.35 4.08 3i8vA1 LEU 592 HB2 0.19 0.05 0.11 -0.04 1.64 1.94 3i8vA1 LEU 592 HB3 -0.05 0.12 0.17 -0.04 1.64 1.84 3i8vA1 LEU 592 HG -0.58 -0.02 -0.25 -0.04 1.64 0.75 3i8vA1 LEU 592 HD13 -0.02 -0.02 -0.01 -0.04 0.93 0.84 3i8vA1 LEU 592 HD23 -0.40 -0.00 -0.14 -0.04 0.89 0.30 3i8vA1 TRP 593 H 0.17 0.70 0.04 -0.55 7.97 8.34 3i8vA1 TRP 593 HA 0.05 0.02 0.44 -0.75 4.62 4.38 3i8vA1 TRP 593 HB2 -0.10 0.13 0.14 -0.04 3.23 3.36 3i8vA1 TRP 593 HB3 -0.05 -0.08 -0.03 -0.04 3.23 3.02 3i8vA1 TRP 593 HD1 -0.12 0.09 0.08 -0.04 7.22 7.23 3i8vA1 TRP 593 HE1 -0.11 0.37 -0.09 -0.04 10.20 10.33 3i8vA1 TRP 593 HE3 0.01 -0.09 -0.01 -0.04 7.59 7.46 3i8vA1 TRP 593 HZ2 0.03 0.16 -0.29 -0.04 7.44 7.30 3i8vA1 TRP 593 HZ3 -0.33 -0.04 -0.06 -0.04 7.13 6.66 3i8vA1 TRP 593 HH2 -0.26 0.01 -0.13 -0.04 7.19 6.77 3i8vA1 GLU 594 H -0.06 0.72 -0.08 -0.55 8.60 8.63 3i8vA1 GLU 594 HA -0.01 -0.03 0.44 -0.75 4.29 3.94 3i8vA1 GLU 594 HB2 -0.42 0.14 0.12 -0.04 2.09 1.88 3i8vA1 GLU 594 HB3 -0.07 0.07 0.07 -0.04 1.99 2.02 3i8vA1 GLU 594 HG2 -0.01 -0.02 -0.08 -0.04 2.34 2.18 3i8vA1 GLU 594 HG3 -0.04 -0.05 0.02 -0.04 2.34 2.22 3i8vA1 THR 595 H 0.01 0.49 -0.26 -0.55 8.28 7.98 3i8vA1 THR 595 HA -0.01 0.02 0.43 -0.75 4.39 4.08 3i8vA1 THR 595 HB 0.02 0.12 0.12 -0.04 4.32 4.54 3i8vA1 THR 595 HG23 -0.01 -0.02 -0.09 -0.04 1.22 1.06 3i8vA1 TRP 596 H 0.13 0.53 -0.13 -0.55 7.97 7.95 3i8vA1 TRP 596 HA -0.11 0.03 0.48 -0.75 4.62 4.27 3i8vA1 TRP 596 HB2 -0.39 0.04 0.05 -0.04 3.23 2.89 3i8vA1 TRP 596 HB3 -0.24 0.06 0.13 -0.04 3.23 3.14 3i8vA1 TRP 596 HD1 0.12 -0.02 -0.23 -0.04 7.22 7.05 3i8vA1 TRP 596 HE1 -0.00 -0.01 -0.09 -0.04 10.20 10.05 3i8vA1 TRP 596 HE3 -0.18 -0.00 -0.08 -0.04 7.59 7.29 3i8vA1 TRP 596 HZ2 -0.00 0.08 -0.04 -0.04 7.44 7.44 3i8vA1 TRP 596 HZ3 -0.06 0.06 -0.04 -0.04 7.13 7.05 3i8vA1 TRP 596 HH2 0.02 0.02 -0.08 -0.04 7.19 7.11 3i8vA1 ALA 597 H 0.24 0.86 -0.06 -0.55 8.40 8.89 3i8vA1 ALA 597 HA 0.07 -0.12 0.29 -0.75 4.34 3.83 3i8vA1 ALA 597 HB3 0.13 0.00 -0.00 -0.04 1.41 1.50 3i8vA1 ASP 598 H -0.01 0.53 -0.29 -0.55 8.40 8.08 3i8vA1 ASP 598 HA -0.02 -0.02 0.52 -0.75 4.63 4.36 3i8vA1 ASP 598 HB2 -0.05 0.10 0.15 -0.04 2.71 2.87 3i8vA1 ASP 598 HB3 -0.07 0.00 -0.01 -0.04 2.70 2.58 3i8vA1 LEU 599 H -0.19 0.47 -0.13 -0.55 8.37 7.97 3i8vA1 LEU 599 HA -0.19 0.03 0.50 -0.75 4.35 3.95 3i8vA1 LEU 599 HB2 -0.28 0.00 0.13 -0.04 1.64 1.45 3i8vA1 LEU 599 HB3 -0.70 0.12 0.19 -0.04 1.64 1.20 3i8vA1 LEU 599 HG -0.42 0.01 -0.23 -0.04 1.64 0.96 3i8vA1 LEU 599 HD13 -0.17 -0.01 -0.02 -0.04 0.93 0.69 3i8vA1 LEU 599 HD23 -0.64 -0.03 -0.05 -0.04 0.89 0.14 3i8vA1 VAL 600 H -0.42 0.45 -0.15 -0.55 8.24 7.57 3i8vA1 VAL 600 HA -0.23 0.22 0.63 -0.75 4.13 4.00 3i8vA1 VAL 600 HB -0.16 -0.15 0.12 -0.04 2.12 1.89 3i8vA1 VAL 600 HG13 -0.67 0.02 -0.11 -0.04 0.97 0.17 3i8vA1 VAL 600 HG23 -0.21 0.02 -0.13 -0.04 0.95 0.59 3i8vA1 HIS 601 H -0.01 0.34 -0.50 -0.55 8.41 7.69 3i8vA1 HIS 601 HA -0.06 -0.21 0.35 -0.75 4.63 3.95 3i8vA1 HIS 601 HB2 -0.07 0.15 0.19 -0.04 3.26 3.49 3i8vA1 HIS 601 HB3 -0.07 0.06 0.10 -0.04 3.20 3.24 3i8vA1 HIS 601 HD2 -0.03 -0.03 -0.02 -0.04 6.97 6.85 3i8vA1 HIS 601 HE1 -0.02 -0.03 -0.03 -0.04 7.75 7.63 3i8vA1 PRO 602 HA -0.57 0.05 0.35 -0.51 4.44 3.76 3i8vA1 PRO 602 HB2 -0.29 -0.06 0.18 -0.04 2.28 2.07 3i8vA1 PRO 602 HB3 -0.87 0.04 0.11 -0.04 2.02 1.27 3i8vA1 PRO 602 HG2 -0.17 -0.00 0.05 -0.04 2.03 1.87 3i8vA1 PRO 602 HG3 -0.21 0.04 0.08 -0.04 2.03 1.89 3i8vA1 PRO 602 HD2 -0.13 0.07 0.30 -0.04 3.68 3.87 3i8vA1 PRO 602 HD3 -0.14 0.21 0.37 -0.04 3.65 4.05 3i8vA1 ASP 603 H -0.11 0.73 0.13 -0.55 8.40 8.60 3i8vA1 ASP 603 HA -0.07 0.03 0.23 -0.75 4.63 4.06 3i8vA1 ASP 603 HB2 -0.03 0.05 0.07 -0.04 2.71 2.76 3i8vA1 ASP 603 HB3 -0.02 -0.03 0.13 -0.04 2.70 2.74 3i8vA1 ALA 604 H -0.03 0.16 -0.41 -0.55 8.40 7.57 3i8vA1 ALA 604 HA -0.06 0.19 0.87 -0.75 4.34 4.58 3i8vA1 ALA 604 HB3 0.21 0.02 0.00 -0.04 1.41 1.60 3i8vA1 GLN 605 H -0.06 0.58 -0.15 -0.55 8.47 8.29 3i8vA1 GLN 605 HA 0.00 0.05 0.38 -0.75 4.36 4.04 3i8vA1 GLN 605 HB2 -0.07 0.11 0.17 -0.04 2.15 2.32 3i8vA1 GLN 605 HB3 -0.05 0.01 0.14 -0.04 2.02 2.07 3i8vA1 GLN 605 HG2 -0.01 0.04 0.02 -0.04 2.40 2.40 3i8vA1 GLN 605 HG3 -0.01 -0.04 -0.12 -0.04 2.39 2.18 3i8vA1 GLN 605 HE21 0.04 0.03 -0.01 -0.04 6.97 6.99 3i8vA1 GLN 605 HE22 0.02 -0.06 -0.00 -0.04 7.69 7.60 3i8vA1 GLU 606 H -0.06 0.21 -0.13 -0.55 8.60 8.07 3i8vA1 GLU 606 HA -0.03 0.04 0.37 -0.75 4.29 3.91 3i8vA1 GLU 606 HB2 -0.04 0.03 0.09 -0.04 2.09 2.13 3i8vA1 GLU 606 HB3 -0.08 0.05 0.05 -0.04 1.99 1.97 3i8vA1 GLU 606 HG2 -0.02 0.03 -0.08 -0.04 2.34 2.23 3i8vA1 GLU 606 HG3 -0.02 -0.06 0.06 -0.04 2.34 2.28 3i8vA1 ILE 607 H -0.17 0.14 -0.33 -0.55 8.25 7.34 3i8vA1 ILE 607 HA -0.25 0.13 0.49 -0.75 4.18 3.79 3i8vA1 ILE 607 HB -0.29 0.11 0.15 -0.04 1.89 1.82 3i8vA1 ILE 607 HG12 -1.34 0.08 0.04 -0.04 1.49 0.22 3i8vA1 ILE 607 HG13 -0.69 -0.10 0.02 -0.04 1.21 0.40 3i8vA1 ILE 607 HG23 -0.91 0.01 -0.12 -0.04 0.93 -0.13 3i8vA1 ILE 607 HD13 -1.04 0.00 0.01 -0.04 0.88 -0.18 3i8vA1 LEU 608 H -0.07 0.49 -0.11 -0.55 8.37 8.14 3i8vA1 LEU 608 HA -0.04 0.02 0.45 -0.75 4.35 4.03 3i8vA1 LEU 608 HB2 0.03 0.10 0.11 -0.04 1.64 1.84 3i8vA1 LEU 608 HB3 0.03 0.06 0.07 -0.04 1.64 1.76 3i8vA1 LEU 608 HG 0.07 -0.04 -0.04 -0.04 1.64 1.59 3i8vA1 LEU 608 HD13 -0.03 0.00 -0.11 -0.04 0.93 0.75 3i8vA1 LEU 608 HD23 0.05 0.00 -0.03 -0.04 0.89 0.87 3i8vA1 ASP 609 H -0.02 0.49 -0.10 -0.55 8.40 8.23 3i8vA1 ASP 609 HA 0.03 0.00 0.41 -0.75 4.63 4.32 3i8vA1 ASP 609 HB2 -0.00 0.11 0.16 -0.04 2.71 2.94 3i8vA1 ASP 609 HB3 0.01 -0.05 -0.00 -0.04 2.70 2.62 3i8vA1 THR 610 H -0.02 0.57 -0.12 -0.55 8.28 8.16 3i8vA1 THR 610 HA 0.03 -0.07 0.38 -0.75 4.39 3.98 3i8vA1 THR 610 HB -0.03 0.24 0.13 -0.04 4.32 4.62 3i8vA1 THR 610 HG23 0.04 -0.03 -0.26 -0.04 1.22 0.93 3i8vA1 LEU 611 H -0.05 0.45 -0.22 -0.55 8.37 8.00 3i8vA1 LEU 611 HA -0.04 0.23 0.39 -0.75 4.35 4.17 3i8vA1 LEU 611 HB2 -0.17 0.10 0.09 -0.04 1.64 1.62 3i8vA1 LEU 611 HB3 0.02 0.13 0.18 -0.04 1.64 1.92 3i8vA1 LEU 611 HG 0.12 -0.06 -0.19 -0.04 1.64 1.46 3i8vA1 LEU 611 HD13 -0.11 -0.02 -0.13 -0.04 0.93 0.64 3i8vA1 LEU 611 HD23 0.02 -0.02 -0.13 -0.04 0.89 0.73 3i8vA1 GLU 612 H 0.06 0.57 -0.12 -0.55 8.60 8.56 3i8vA1 GLU 612 HA 0.05 -0.02 0.46 -0.75 4.29 4.04 3i8vA1 GLU 612 HB2 0.06 0.12 0.19 -0.04 2.09 2.42 3i8vA1 GLU 612 HB3 0.04 -0.06 0.06 -0.04 1.99 1.98 3i8vA1 GLU 612 HG2 0.02 -0.05 0.03 -0.04 2.34 2.29 3i8vA1 GLU 612 HG3 0.18 0.05 0.05 -0.04 2.34 2.57 3i8vA1 ASP 613 H 0.06 0.63 -0.05 -0.55 8.40 8.50 3i8vA1 ASP 613 HA 0.10 -0.02 0.46 -0.75 4.63 4.41 3i8vA1 ASP 613 HB2 0.07 0.15 0.17 -0.04 2.71 3.06 3i8vA1 ASP 613 HB3 0.09 -0.09 0.01 -0.04 2.70 2.67 3i8vA1 ASN 614 H 0.13 0.72 -0.11 -0.55 8.53 8.72 3i8vA1 ASN 614 HA 0.26 -0.05 0.56 -0.75 4.76 4.77 3i8vA1 ASN 614 HB2 0.18 0.24 0.20 -0.04 2.88 3.46 3i8vA1 ASN 614 HB3 0.58 -0.13 0.04 -0.04 2.79 3.24 3i8vA1 ASN 614 HD21 0.11 0.16 -0.13 -0.04 7.03 7.13 3i8vA1 ASN 614 HD22 0.04 0.41 -0.07 -0.04 7.74 8.07 3i8vA1 ARG 615 H 0.19 0.63 -0.10 -0.55 8.46 8.62 3i8vA1 ARG 615 HA 0.31 -0.02 0.50 -0.75 4.34 4.38 3i8vA1 ARG 615 HB2 0.12 0.12 0.15 -0.04 1.90 2.25 3i8vA1 ARG 615 HB3 0.08 0.16 0.20 -0.04 1.80 2.20 3i8vA1 ARG 615 HG2 0.14 -0.09 0.07 -0.04 1.67 1.76 3i8vA1 ARG 615 HG3 0.05 -0.03 0.02 -0.04 1.67 1.67 3i8vA1 ARG 615 HD2 -0.05 0.03 -0.03 -0.04 3.22 3.13 3i8vA1 ARG 615 HD3 0.01 -0.01 -0.27 -0.04 3.22 2.91 3i8vA1 ASP 616 H 0.16 0.55 -0.07 -0.55 8.40 8.49 3i8vA1 ASP 616 HA 0.16 -0.01 0.39 -0.75 4.63 4.42 3i8vA1 ASP 616 HB2 0.15 0.19 0.18 -0.04 2.71 3.19 3i8vA1 ASP 616 HB3 0.12 -0.05 -0.00 -0.04 2.70 2.73 3i8vA1 TRP 617 H 0.36 0.45 -0.27 -0.55 7.97 7.97 3i8vA1 TRP 617 HA 0.01 0.01 0.33 -0.75 4.62 4.22 3i8vA1 TRP 617 HB2 0.01 0.07 0.15 -0.04 3.23 3.42 3i8vA1 TRP 617 HB3 -0.04 0.12 0.14 -0.04 3.23 3.41 3i8vA1 TRP 617 HD1 -0.04 0.00 0.01 -0.04 7.22 7.15 3i8vA1 TRP 617 HE1 -0.08 -0.01 -0.02 -0.04 10.20 10.05 3i8vA1 TRP 617 HE3 -0.97 0.07 -0.30 -0.04 7.59 6.34 3i8vA1 TRP 617 HZ2 -0.13 -0.01 -0.03 -0.04 7.44 7.23 3i8vA1 TRP 617 HZ3 -1.01 -0.03 -0.07 -0.04 7.13 5.98 3i8vA1 TRP 617 HH2 -0.22 -0.01 -0.03 -0.04 7.19 6.88 3i8vA1 TYR 618 H 0.53 0.52 -0.11 -0.55 8.29 8.67 3i8vA1 TYR 618 HA 0.08 0.01 0.47 -0.75 4.56 4.36 3i8vA1 TYR 618 HB2 0.27 0.15 0.14 -0.04 3.06 3.58 3i8vA1 TYR 618 HB3 0.18 0.01 0.03 -0.04 2.98 3.16 3i8vA1 TYR 618 HD2 0.20 0.05 0.02 -0.04 7.15 7.38 3i8vA1 TYR 618 HE2 -0.50 -0.03 -0.09 -0.04 6.85 6.18 3i8vA1 TYR 619 H 0.31 0.56 -0.21 -0.55 8.29 8.40 3i8vA1 TYR 619 HA 0.06 -0.02 0.56 -0.75 4.56 4.41 3i8vA1 TYR 619 HB2 0.08 0.02 0.08 -0.04 3.06 3.19 3i8vA1 TYR 619 HB3 0.04 0.08 0.18 -0.04 2.98 3.25 3i8vA1 TYR 619 HD2 0.03 -0.00 -0.04 -0.04 7.15 7.09 3i8vA1 TYR 619 HE2 0.02 -0.02 -0.02 -0.04 6.85 6.78 3i8vA1 SER 620 H 0.03 0.84 0.08 -0.55 8.46 8.87 3i8vA1 SER 620 HA -0.19 0.07 0.51 -0.75 4.49 4.13 3i8vA1 SER 620 HB2 -0.17 -0.02 0.05 -0.04 3.95 3.76 3i8vA1 SER 620 HB3 -0.05 -0.06 0.11 -0.04 3.93 3.89 3i8vA1 ALA 621 H -0.31 0.16 -0.69 -0.55 8.40 7.01 3i8vA1 ALA 621 HA -0.41 0.14 0.83 -0.75 4.34 4.14 3i8vA1 ALA 621 HB3 -0.95 -0.04 0.08 -0.04 1.41 0.46 3i8vA1 ILE 622 H -0.20 0.35 -0.38 -0.55 8.25 7.47 3i8vA1 ILE 622 HA -0.06 -0.09 0.25 -0.75 4.18 3.53 3i8vA1 ILE 622 HB -0.24 0.16 0.11 -0.04 1.89 1.88 3i8vA1 ILE 622 HG12 0.00 -0.25 -0.07 -0.04 1.49 1.13 3i8vA1 ILE 622 HG13 -0.06 0.35 0.22 -0.04 1.21 1.68 3i8vA1 ILE 622 HG23 -0.07 -0.04 0.05 -0.04 0.93 0.83 3i8vA1 ILE 622 HD13 -0.11 -0.02 0.05 -0.04 0.88 0.75