============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 32 rings ring int. center anis. iso. TRP 7 1.040 45.374 31.613 70.491 -99.200 -91.000 TRP6 7 1.020 43.394 32.729 69.828 -99.200 -91.000 TYR 8 0.840 39.622 35.762 75.951 -99.200 -91.000 TRP 9 1.040 47.157 33.678 78.369 -99.200 -91.000 TRP6 9 1.020 48.068 32.712 80.330 -99.200 -91.000 PHE 29 1.000 48.973 33.682 68.599 -99.200 -91.000 HIS 39 0.900 27.620 45.384 77.507 -99.200 -91.000 TYR 42 0.840 37.468 40.481 72.922 -99.200 -91.000 PHE 58 1.000 40.043 49.255 66.164 -99.200 -91.000 HIS 59 0.900 31.513 43.895 68.531 -99.200 -91.000 TYR 64 0.840 34.869 40.399 66.665 -99.200 -91.000 PHE 66 1.000 44.824 42.632 63.237 -99.200 -91.000 PHE 72 1.000 40.017 38.228 57.800 -99.200 -91.000 HIS 81 0.900 44.702 35.795 56.130 -99.200 -91.000 TYR 82 0.840 46.296 37.782 60.095 -99.200 -91.000 TYR 86 0.840 47.500 45.923 60.313 -99.200 -91.000 TYR 96 0.840 58.113 30.079 69.637 -99.200 -91.000 TYR 101 0.840 51.744 23.829 78.828 -99.200 -91.000 HIS 105 0.900 52.293 24.379 103.350 -99.200 -91.000 TYR 107 0.840 55.222 19.241 95.648 -99.200 -91.000 PHE 111 1.000 60.276 31.959 94.719 -99.200 -91.000 TYR 118 0.840 69.542 35.939 94.411 -99.200 -91.000 TYR 122 0.840 73.019 41.524 95.272 -99.200 -91.000 TYR 125 0.840 78.166 39.690 94.510 -99.200 -91.000 PHE 142 1.000 99.688 49.205 105.808 -99.200 -91.000 PHE 149 1.000 107.913 56.126 108.753 -99.200 -91.000 TYR 159 0.840 119.928 67.588 105.331 -99.200 -91.000 TYR 163 0.840 126.378 67.887 109.402 -99.200 -91.000 PHE 167 1.000 128.513 66.247 115.318 -99.200 -91.000 HIS 181 0.900 118.619 53.825 120.286 -99.200 -91.000 TYR 183 0.840 120.617 53.382 109.071 -99.200 -91.000 TYR 211 0.840 83.132 39.585 94.705 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hizB1 SER 327 HA -0.13 -0.05 0.18 -0.75 4.49 3.73 3hizB1 SER 327 HB2 -0.06 0.02 0.06 -0.04 3.95 3.93 3hizB1 SER 327 HB3 -0.03 -0.01 0.07 -0.04 3.93 3.92 3hizB1 LEU 328 H -0.16 0.05 -0.09 -0.55 8.37 7.61 3hizB1 LEU 328 HA -0.09 0.15 0.61 -0.75 4.35 4.27 3hizB1 LEU 328 HB2 -0.08 0.10 -0.19 -0.04 1.64 1.44 3hizB1 LEU 328 HB3 -0.11 -0.30 0.21 -0.04 1.64 1.41 3hizB1 LEU 328 HG -0.07 -0.03 0.06 -0.04 1.64 1.56 3hizB1 LEU 328 HD13 -0.04 0.01 0.17 -0.04 0.93 1.03 3hizB1 LEU 328 HD23 -0.03 0.00 0.02 -0.04 0.89 0.84 3hizB1 GLN 329 H -0.18 0.21 0.09 -0.55 8.47 8.05 3hizB1 GLN 329 HA -0.42 0.09 0.39 -0.75 4.36 3.66 3hizB1 GLN 329 HB2 -0.21 0.04 0.08 -0.04 2.15 2.01 3hizB1 GLN 329 HB3 -0.33 0.03 0.17 -0.04 2.02 1.85 3hizB1 GLN 329 HG2 -0.12 -0.07 0.04 -0.04 2.40 2.20 3hizB1 GLN 329 HG3 -0.07 0.04 0.03 -0.04 2.39 2.35 3hizB1 GLN 329 HE21 0.18 0.01 -0.05 -0.04 6.97 7.07 3hizB1 GLN 329 HE22 0.05 0.02 -0.01 -0.04 7.69 7.72 3hizB1 ASN 330 H -0.34 0.13 -0.97 -0.55 8.53 6.80 3hizB1 ASN 330 HA -0.37 0.16 0.71 -0.75 4.76 4.51 3hizB1 ASN 330 HB2 -0.20 0.07 0.06 -0.04 2.88 2.77 3hizB1 ASN 330 HB3 -0.23 0.12 -0.22 -0.04 2.79 2.42 3hizB1 ASN 330 HD21 -0.12 0.01 -0.01 -0.04 7.03 6.87 3hizB1 ASN 330 HD22 -0.13 0.06 -0.00 -0.04 7.74 7.62 3hizB1 ALA 331 H -0.45 0.07 0.04 -0.55 8.40 7.51 3hizB1 ALA 331 HA -0.39 0.30 0.91 -0.75 4.34 4.40 3hizB1 ALA 331 HB3 -1.05 -0.03 0.08 -0.04 1.41 0.38 3hizB1 GLU 332 H -0.62 0.17 0.17 -0.55 8.60 7.78 3hizB1 GLU 332 HA -0.28 0.14 0.56 -0.75 4.29 3.95 3hizB1 GLU 332 HB2 -0.22 -0.04 0.22 -0.04 2.09 2.01 3hizB1 GLU 332 HB3 0.03 -0.03 0.03 -0.04 1.99 1.97 3hizB1 GLU 332 HG2 -0.12 0.03 0.09 -0.04 2.34 2.30 3hizB1 GLU 332 HG3 -0.10 0.01 0.10 -0.04 2.34 2.30 3hizB1 TRP 333 H -1.36 0.07 -0.02 -0.55 7.97 6.11 3hizB1 TRP 333 HA 0.20 0.11 0.43 -0.75 4.62 4.61 3hizB1 TRP 333 HB2 -0.04 -0.13 0.08 -0.04 3.23 3.10 3hizB1 TRP 333 HB3 -0.39 0.13 0.13 -0.04 3.23 3.05 3hizB1 TRP 333 HD1 -0.05 0.02 0.07 -0.04 7.22 7.23 3hizB1 TRP 333 HE1 0.20 0.10 0.03 -0.04 10.20 10.48 3hizB1 TRP 333 HE3 0.20 -0.06 -0.28 -0.04 7.59 7.42 3hizB1 TRP 333 HZ2 0.10 0.07 -0.03 -0.04 7.44 7.54 3hizB1 TRP 333 HZ3 0.12 -0.00 -0.13 -0.04 7.13 7.07 3hizB1 TRP 333 HH2 0.04 -0.02 -0.05 -0.04 7.19 7.12 3hizB1 TYR 334 H -0.25 0.03 -0.42 -0.55 8.29 7.10 3hizB1 TYR 334 HA 0.22 0.08 0.69 -0.75 4.56 4.79 3hizB1 TYR 334 HB2 -0.24 -0.08 -0.02 -0.04 3.06 2.68 3hizB1 TYR 334 HB3 -0.25 0.04 0.07 -0.04 2.98 2.80 3hizB1 TYR 334 HD2 -0.04 -0.01 -0.19 -0.04 7.15 6.87 3hizB1 TYR 334 HE2 -0.08 -0.01 -0.10 -0.04 6.85 6.62 3hizB1 TRP 335 H 0.11 0.40 0.33 -0.55 7.97 8.25 3hizB1 TRP 335 HA -0.02 0.26 0.90 -0.75 4.62 5.00 3hizB1 TRP 335 HB2 -0.05 0.06 0.10 -0.04 3.23 3.29 3hizB1 TRP 335 HB3 -0.03 -0.08 -0.03 -0.04 3.23 3.04 3hizB1 TRP 335 HD1 0.03 0.21 -0.21 -0.04 7.22 7.21 3hizB1 TRP 335 HE1 0.02 -0.17 -0.02 -0.04 10.20 9.99 3hizB1 TRP 335 HE3 -0.00 -0.08 -0.04 -0.04 7.59 7.43 3hizB1 TRP 335 HZ2 0.04 0.27 -0.26 -0.04 7.44 7.45 3hizB1 TRP 335 HZ3 0.01 -0.00 -0.05 -0.04 7.13 7.05 3hizB1 TRP 335 HH2 0.04 0.03 -0.06 -0.04 7.19 7.15 3hizB1 GLY 336 H -0.22 0.13 0.20 -0.55 8.43 7.98 3hizB1 GLY 336 HA2 -0.14 -0.09 0.35 -0.51 4.01 3.63 3hizB1 GLY 336 HA3 -0.15 0.11 0.24 -0.51 4.01 3.70 3hizB1 ASP 337 H 0.08 0.46 0.54 -0.55 8.40 8.93 3hizB1 ASP 337 HA 0.06 0.01 0.35 -0.75 4.63 4.29 3hizB1 ASP 337 HB2 0.08 0.02 0.22 -0.04 2.71 2.99 3hizB1 ASP 337 HB3 0.10 0.02 0.06 -0.04 2.70 2.84 3hizB1 ILE 338 H 0.10 -0.02 -0.87 -0.55 8.25 6.92 3hizB1 ILE 338 HA 0.05 0.16 0.78 -0.75 4.18 4.41 3hizB1 ILE 338 HB -0.02 -0.09 0.02 -0.04 1.89 1.76 3hizB1 ILE 338 HG12 0.14 -0.06 -0.22 -0.04 1.49 1.31 3hizB1 ILE 338 HG13 0.00 -0.03 -0.28 -0.04 1.21 0.87 3hizB1 ILE 338 HG23 0.13 0.03 -0.11 -0.04 0.93 0.95 3hizB1 ILE 338 HD13 -0.25 -0.00 -0.15 -0.04 0.88 0.43 3hizB1 SER 339 H -0.00 0.12 0.20 -0.55 8.46 8.23 3hizB1 SER 339 HA -0.00 0.32 0.91 -0.75 4.49 4.96 3hizB1 SER 339 HB2 -0.00 -0.09 0.09 -0.04 3.95 3.90 3hizB1 SER 339 HB3 0.00 0.17 0.02 -0.04 3.93 4.08 3hizB1 ARG 340 H -0.01 0.23 0.13 -0.55 8.46 8.25 3hizB1 ARG 340 HA -0.03 0.06 0.18 -0.75 4.34 3.80 3hizB1 ARG 340 HB2 -0.01 0.01 0.14 -0.04 1.90 2.00 3hizB1 ARG 340 HB3 -0.02 0.04 0.01 -0.04 1.80 1.79 3hizB1 ARG 340 HG2 -0.02 -0.00 0.02 -0.04 1.67 1.63 3hizB1 ARG 340 HG3 -0.01 0.03 -0.00 -0.04 1.67 1.64 3hizB1 ARG 340 HD2 -0.02 0.02 -0.09 -0.04 3.22 3.10 3hizB1 ARG 340 HD3 -0.02 -0.03 -0.18 -0.04 3.22 2.95 3hizB1 GLU 341 H -0.02 0.08 -0.29 -0.55 8.60 7.82 3hizB1 GLU 341 HA -0.03 0.10 0.43 -0.75 4.29 4.04 3hizB1 GLU 341 HB2 -0.02 -0.04 0.08 -0.04 2.09 2.07 3hizB1 GLU 341 HB3 -0.02 0.04 0.02 -0.04 1.99 1.99 3hizB1 GLU 341 HG2 -0.02 0.03 0.04 -0.04 2.34 2.34 3hizB1 GLU 341 HG3 -0.02 0.00 0.04 -0.04 2.34 2.32 3hizB1 GLU 342 H -0.05 0.69 0.09 -0.55 8.60 8.79 3hizB1 GLU 342 HA -0.07 0.14 0.43 -0.75 4.29 4.04 3hizB1 GLU 342 HB2 -0.04 -0.05 0.16 -0.04 2.09 2.12 3hizB1 GLU 342 HB3 -0.10 -0.01 0.01 -0.04 1.99 1.85 3hizB1 GLU 342 HG2 -0.12 0.04 -0.05 -0.04 2.34 2.17 3hizB1 GLU 342 HG3 -0.05 0.02 0.03 -0.04 2.34 2.30 3hizB1 VAL 343 H -0.10 0.17 -0.18 -0.55 8.24 7.59 3hizB1 VAL 343 HA -0.23 0.11 0.39 -0.75 4.13 3.65 3hizB1 VAL 343 HB -0.08 0.05 -0.14 -0.04 2.12 1.91 3hizB1 VAL 343 HG13 -0.10 0.02 -0.18 -0.04 0.97 0.67 3hizB1 VAL 343 HG23 -0.12 -0.00 -0.18 -0.04 0.95 0.60 3hizB1 ASN 344 H -0.07 0.24 -0.46 -0.55 8.53 7.70 3hizB1 ASN 344 HA -0.05 0.02 0.30 -0.75 4.76 4.28 3hizB1 ASN 344 HB2 -0.04 0.25 0.16 -0.04 2.88 3.21 3hizB1 ASN 344 HB3 -0.04 0.17 0.07 -0.04 2.79 2.96 3hizB1 ASN 344 HD21 -0.02 -0.03 -0.04 -0.04 7.03 6.90 3hizB1 ASN 344 HD22 -0.03 0.03 -0.07 -0.04 7.74 7.64 3hizB1 GLU 345 H -0.07 0.25 -0.33 -0.55 8.60 7.90 3hizB1 GLU 345 HA -0.05 0.08 0.52 -0.75 4.29 4.08 3hizB1 GLU 345 HB2 -0.04 -0.00 0.08 -0.04 2.09 2.08 3hizB1 GLU 345 HB3 -0.06 0.08 0.08 -0.04 1.99 2.05 3hizB1 GLU 345 HG2 -0.03 -0.01 0.08 -0.04 2.34 2.34 3hizB1 GLU 345 HG3 -0.03 -0.04 0.01 -0.04 2.34 2.24 3hizB1 LYS 346 H -0.12 0.24 -0.21 -0.55 8.42 7.78 3hizB1 LYS 346 HA -0.10 0.10 0.53 -0.75 4.32 4.10 3hizB1 LYS 346 HB2 -0.25 -0.04 0.12 -0.04 1.87 1.66 3hizB1 LYS 346 HB3 -0.23 0.01 -0.06 -0.04 1.79 1.48 3hizB1 LYS 346 HG2 -0.18 0.03 0.01 -0.04 1.46 1.27 3hizB1 LYS 346 HG3 -0.21 0.04 -0.00 -0.04 1.46 1.25 3hizB1 LYS 346 HD2 -0.64 -0.10 -0.13 -0.04 1.69 0.78 3hizB1 LYS 346 HD3 -0.76 0.00 -0.08 -0.04 1.68 0.80 3hizB1 LYS 346 HE2 -0.23 -0.02 -0.05 -0.04 2.99 2.65 3hizB1 LYS 346 HE3 -0.98 -0.04 -0.07 -0.04 2.99 1.86 3hizB1 LEU 347 H -0.09 0.41 -0.29 -0.55 8.37 7.85 3hizB1 LEU 347 HA -0.06 0.11 0.42 -0.75 4.35 4.07 3hizB1 LEU 347 HB2 -0.06 0.14 -0.02 -0.04 1.64 1.66 3hizB1 LEU 347 HB3 -0.05 -0.09 -0.13 -0.04 1.64 1.33 3hizB1 LEU 347 HG -0.06 -0.02 -0.19 -0.04 1.64 1.32 3hizB1 LEU 347 HD13 -0.04 0.01 -0.20 -0.04 0.93 0.66 3hizB1 LEU 347 HD23 -0.03 0.04 -0.16 -0.04 0.89 0.69 3hizB1 ARG 348 H -0.05 0.16 -0.70 -0.55 8.46 7.32 3hizB1 ARG 348 HA -0.04 -0.12 0.24 -0.75 4.34 3.68 3hizB1 ARG 348 HB2 -0.03 0.24 0.10 -0.04 1.90 2.16 3hizB1 ARG 348 HB3 -0.03 -0.06 -0.04 -0.04 1.80 1.64 3hizB1 ARG 348 HG2 -0.03 -0.07 0.04 -0.04 1.67 1.57 3hizB1 ARG 348 HG3 -0.04 0.08 0.17 -0.04 1.67 1.84 3hizB1 ARG 348 HD2 -0.02 -0.08 0.01 -0.04 3.22 3.09 3hizB1 ARG 348 HD3 -0.03 0.07 0.08 -0.04 3.22 3.30 3hizB1 ASP 349 H -0.04 0.03 0.13 -0.55 8.40 7.98 3hizB1 ASP 349 HA -0.04 -0.06 0.38 -0.75 4.63 4.15 3hizB1 ASP 349 HB2 -0.02 0.15 -0.02 -0.04 2.71 2.77 3hizB1 ASP 349 HB3 -0.02 -0.05 0.09 -0.04 2.70 2.68 3hizB1 THR 350 H -0.07 0.16 0.11 -0.55 8.28 7.93 3hizB1 THR 350 HA -0.12 0.12 0.79 -0.75 4.39 4.43 3hizB1 THR 350 HB -0.30 -0.11 0.05 -0.04 4.32 3.92 3hizB1 THR 350 HG23 -0.04 0.06 -0.27 -0.04 1.22 0.93 3hizB1 ALA 351 H -0.49 0.14 0.12 -0.55 8.40 7.62 3hizB1 ALA 351 HA -0.12 0.03 0.26 -0.75 4.34 3.75 3hizB1 ALA 351 HB3 -0.23 0.02 0.06 -0.04 1.41 1.22 3hizB1 ASP 352 H -0.06 0.09 0.15 -0.55 8.40 8.03 3hizB1 ASP 352 HA -0.05 0.10 0.41 -0.75 4.63 4.34 3hizB1 ASP 352 HB2 -0.01 -0.02 0.26 -0.04 2.71 2.90 3hizB1 ASP 352 HB3 -0.02 0.08 0.19 -0.04 2.70 2.90 3hizB1 GLY 353 H -0.04 0.15 0.56 -0.55 8.43 8.56 3hizB1 GLY 353 HA2 0.02 0.15 0.38 -0.51 4.01 4.05 3hizB1 GLY 353 HA3 0.06 -0.01 0.88 -0.51 4.01 4.43 3hizB1 THR 354 H -0.07 0.34 0.29 -0.55 8.28 8.30 3hizB1 THR 354 HA 0.21 0.24 0.61 -0.75 4.39 4.71 3hizB1 THR 354 HB -0.07 -0.04 0.11 -0.04 4.32 4.27 3hizB1 THR 354 HG23 0.04 0.04 -0.14 -0.04 1.22 1.13 3hizB1 PHE 355 H 0.15 0.57 0.26 -0.55 8.34 8.78 3hizB1 PHE 355 HA 0.00 0.39 1.00 -0.75 4.62 5.26 3hizB1 PHE 355 HB2 -0.04 -0.08 -0.06 -0.04 3.15 2.94 3hizB1 PHE 355 HB3 -0.02 0.05 -0.32 -0.04 3.06 2.73 3hizB1 PHE 355 HD2 -0.08 0.17 -0.19 -0.04 7.28 7.13 3hizB1 PHE 355 HE2 -0.80 0.02 -0.19 -0.04 7.38 6.36 3hizB1 PHE 355 HZ -0.72 -0.06 -0.04 -0.04 7.32 6.47 3hizB1 LEU 356 H 0.12 0.35 0.28 -0.55 8.37 8.57 3hizB1 LEU 356 HA -0.02 -0.02 0.27 -0.75 4.35 3.83 3hizB1 LEU 356 HB2 0.26 0.19 0.33 -0.04 1.64 2.38 3hizB1 LEU 356 HB3 0.03 0.09 0.23 -0.04 1.64 1.95 3hizB1 LEU 356 HG -0.05 -0.01 -0.09 -0.04 1.64 1.45 3hizB1 LEU 356 HD13 -0.03 -0.03 -0.21 -0.04 0.93 0.61 3hizB1 LEU 356 HD23 -0.42 0.01 -0.11 -0.04 0.89 0.33 3hizB1 VAL 357 H 0.41 0.68 0.31 -0.55 8.24 9.09 3hizB1 VAL 357 HA 0.19 0.32 1.03 -0.75 4.13 4.92 3hizB1 VAL 357 HB 0.52 -0.07 -0.04 -0.04 2.12 2.50 3hizB1 VAL 357 HG13 0.25 0.02 -0.08 -0.04 0.97 1.12 3hizB1 VAL 357 HG23 0.27 -0.01 -0.21 -0.04 0.95 0.96 3hizB1 ARG 358 H 0.14 0.23 0.35 -0.55 8.46 8.63 3hizB1 ARG 358 HA 0.00 -0.03 0.83 -0.75 4.34 4.39 3hizB1 ARG 358 HB2 0.05 0.04 -0.14 -0.04 1.90 1.81 3hizB1 ARG 358 HB3 0.05 -0.06 -0.06 -0.04 1.80 1.68 3hizB1 ARG 358 HG2 0.01 0.25 0.08 -0.04 1.67 1.97 3hizB1 ARG 358 HG3 0.01 -0.04 -0.07 -0.04 1.67 1.53 3hizB1 ARG 358 HD2 -0.02 -0.11 -0.26 -0.04 3.22 2.79 3hizB1 ARG 358 HD3 -0.00 0.01 -0.18 -0.04 3.22 3.01 3hizB1 ASP 359 H 0.01 0.43 0.33 -0.55 8.40 8.62 3hizB1 ASP 359 HA 0.09 0.17 1.11 -0.75 4.63 5.25 3hizB1 ASP 359 HB2 0.03 0.27 0.21 -0.04 2.71 3.18 3hizB1 ASP 359 HB3 0.03 0.10 0.02 -0.04 2.70 2.81 3hizB1 ALA 360 H -0.03 0.31 0.01 -0.55 8.40 8.15 3hizB1 ALA 360 HA -0.01 0.05 0.38 -0.75 4.34 4.00 3hizB1 ALA 360 HB3 -0.05 -0.03 -0.17 -0.04 1.41 1.12 3hizB1 SER 361 H -0.02 0.04 0.07 -0.55 8.46 8.01 3hizB1 SER 361 HA -0.01 0.13 0.30 -0.75 4.49 4.16 3hizB1 SER 361 HB2 -0.01 -0.12 0.20 -0.04 3.95 3.97 3hizB1 SER 361 HB3 -0.01 0.04 0.05 -0.04 3.93 3.97 3hizB1 THR 362 H -0.01 0.04 0.06 -0.55 8.28 7.82 3hizB1 THR 362 HA -0.01 0.11 0.62 -0.75 4.39 4.35 3hizB1 THR 362 HB -0.00 0.03 -0.09 -0.04 4.32 4.22 3hizB1 THR 362 HG23 -0.00 0.01 0.02 -0.04 1.22 1.21 3hizB1 LYS 363 H -0.02 0.20 0.17 -0.55 8.42 8.22 3hizB1 LYS 363 HA -0.04 0.13 0.74 -0.75 4.32 4.40 3hizB1 LYS 363 HB2 -0.05 0.02 0.06 -0.04 1.87 1.86 3hizB1 LYS 363 HB3 -0.05 -0.14 -0.07 -0.04 1.79 1.48 3hizB1 LYS 363 HG2 -0.06 -0.07 -0.16 -0.04 1.46 1.13 3hizB1 LYS 363 HG3 -0.04 0.24 -0.34 -0.04 1.46 1.28 3hizB1 LYS 363 HD2 -0.04 -0.06 -0.00 -0.04 1.69 1.55 3hizB1 LYS 363 HD3 -0.03 -0.04 -0.06 -0.04 1.68 1.50 3hizB1 LYS 363 HE2 -0.01 0.06 -0.02 -0.04 2.99 2.97 3hizB1 LYS 363 HE3 -0.02 0.23 0.08 -0.04 2.99 3.24 3hizB1 MET 364 H -0.03 0.21 -0.03 -0.55 8.47 8.07 3hizB1 MET 364 HA 0.03 0.21 0.76 -0.75 4.52 4.77 3hizB1 MET 364 HB2 -0.03 0.04 0.22 -0.04 2.15 2.35 3hizB1 MET 364 HB3 0.01 0.04 0.15 -0.04 2.03 2.19 3hizB1 MET 364 HG2 0.00 -0.06 -0.08 -0.04 2.63 2.46 3hizB1 MET 364 HG3 0.03 -0.01 0.04 -0.04 2.56 2.57 3hizB1 MET 364 HE3 0.04 0.01 -0.10 -0.04 2.10 2.00 3hizB1 HIS 365 H -0.00 0.23 -0.40 -0.55 8.41 7.70 3hizB1 HIS 365 HA -0.02 0.04 0.26 -0.75 4.63 4.15 3hizB1 HIS 365 HB2 -0.07 0.35 0.52 -0.04 3.26 4.03 3hizB1 HIS 365 HB3 -0.04 -0.00 0.16 -0.04 3.20 3.28 3hizB1 HIS 365 HD2 -0.02 -0.02 -0.12 -0.04 6.97 6.76 3hizB1 HIS 365 HE1 0.00 -0.00 0.01 -0.04 7.75 7.72 3hizB1 GLY 366 H -0.03 -0.19 -0.35 -0.55 8.43 7.30 3hizB1 GLY 366 HA2 -0.13 0.02 0.33 -0.51 4.01 3.73 3hizB1 GLY 366 HA3 -0.06 0.21 0.56 -0.51 4.01 4.20 3hizB1 ASP 367 H -0.31 0.30 0.20 -0.55 8.40 8.04 3hizB1 ASP 367 HA -0.23 0.18 0.52 -0.75 4.63 4.34 3hizB1 ASP 367 HB2 -0.11 0.03 0.01 -0.04 2.71 2.60 3hizB1 ASP 367 HB3 -0.11 0.04 0.05 -0.04 2.70 2.64 3hizB1 TYR 368 H 0.03 0.46 0.27 -0.55 8.29 8.50 3hizB1 TYR 368 HA 0.08 0.20 1.04 -0.75 4.56 5.12 3hizB1 TYR 368 HB2 0.18 -0.02 0.03 -0.04 3.06 3.21 3hizB1 TYR 368 HB3 0.17 0.02 0.13 -0.04 2.98 3.26 3hizB1 TYR 368 HD2 0.24 0.08 -0.03 -0.04 7.15 7.41 3hizB1 TYR 368 HE2 0.36 0.02 -0.11 -0.04 6.85 7.07 3hizB1 THR 369 H 0.18 0.32 0.21 -0.55 8.28 8.43 3hizB1 THR 369 HA 0.08 0.26 1.13 -0.75 4.39 5.10 3hizB1 THR 369 HB 0.04 -0.04 -0.05 -0.04 4.32 4.23 3hizB1 THR 369 HG23 0.01 0.02 -0.23 -0.04 1.22 0.98 3hizB1 LEU 370 H 0.09 0.67 0.35 -0.55 8.37 8.93 3hizB1 LEU 370 HA 0.14 0.25 1.08 -0.75 4.35 5.06 3hizB1 LEU 370 HB2 0.17 -0.06 0.04 -0.04 1.64 1.75 3hizB1 LEU 370 HB3 0.12 0.03 0.16 -0.04 1.64 1.91 3hizB1 LEU 370 HG 0.04 -0.02 -0.45 -0.04 1.64 1.17 3hizB1 LEU 370 HD13 0.16 0.06 -0.10 -0.04 0.93 1.01 3hizB1 LEU 370 HD23 0.03 -0.00 -0.09 -0.04 0.89 0.78 3hizB1 THR 371 H 0.09 0.51 0.26 -0.55 8.28 8.60 3hizB1 THR 371 HA 0.01 0.38 1.13 -0.75 4.39 5.16 3hizB1 THR 371 HB 0.00 -0.02 0.07 -0.04 4.32 4.33 3hizB1 THR 371 HG23 -0.02 -0.00 -0.26 -0.04 1.22 0.90 3hizB1 LEU 372 H -0.01 0.40 0.21 -0.55 8.37 8.43 3hizB1 LEU 372 HA 0.07 0.22 0.65 -0.75 4.35 4.53 3hizB1 LEU 372 HB2 -0.03 0.00 -0.09 -0.04 1.64 1.48 3hizB1 LEU 372 HB3 -0.04 -0.02 0.03 -0.04 1.64 1.57 3hizB1 LEU 372 HG -0.03 -0.05 -0.81 -0.04 1.64 0.71 3hizB1 LEU 372 HD13 -0.04 0.00 -0.20 -0.04 0.93 0.65 3hizB1 LEU 372 HD23 -0.07 -0.01 -0.18 -0.04 0.89 0.59 3hizB1 ARG 373 H 0.02 0.32 0.11 -0.55 8.46 8.36 3hizB1 ARG 373 HA -0.03 0.26 0.98 -0.75 4.34 4.80 3hizB1 ARG 373 HB2 -0.03 0.20 0.15 -0.04 1.90 2.18 3hizB1 ARG 373 HB3 -0.05 -0.45 0.40 -0.04 1.80 1.66 3hizB1 ARG 373 HG2 -0.10 0.17 -0.16 -0.04 1.67 1.54 3hizB1 ARG 373 HG3 -0.06 -0.20 -0.20 -0.04 1.67 1.16 3hizB1 ARG 373 HD2 -0.04 0.18 -0.12 -0.04 3.22 3.21 3hizB1 ARG 373 HD3 -0.05 0.05 -0.12 -0.04 3.22 3.06 3hizB1 LYS 374 H -0.03 0.49 0.21 -0.55 8.42 8.53 3hizB1 LYS 374 HA -0.03 -0.03 0.52 -0.75 4.32 4.02 3hizB1 LYS 374 HB2 -0.04 0.10 -0.19 -0.04 1.87 1.70 3hizB1 LYS 374 HB3 -0.04 0.02 0.02 -0.04 1.79 1.76 3hizB1 LYS 374 HG2 -0.03 -0.02 -0.04 -0.04 1.46 1.32 3hizB1 LYS 374 HG3 -0.03 -0.01 0.10 -0.04 1.46 1.48 3hizB1 LYS 374 HD2 -0.05 0.03 0.02 -0.04 1.69 1.64 3hizB1 LYS 374 HD3 -0.04 0.11 0.06 -0.04 1.68 1.77 3hizB1 LYS 374 HE2 -0.04 -0.06 0.05 -0.04 2.99 2.91 3hizB1 LYS 374 HE3 -0.04 -0.11 0.09 -0.04 2.99 2.89 3hizB1 GLY 375 H -0.03 0.15 0.14 -0.55 8.43 8.14 3hizB1 GLY 375 HA2 -0.02 0.04 0.35 -0.51 4.01 3.87 3hizB1 GLY 375 HA3 -0.03 0.18 0.49 -0.51 4.01 4.15 3hizB1 GLY 376 H -0.03 0.04 -0.18 -0.55 8.43 7.71 3hizB1 GLY 376 HA2 -0.03 0.01 0.28 -0.51 4.01 3.76 3hizB1 GLY 376 HA3 -0.02 0.18 0.80 -0.51 4.01 4.45 3hizB1 ASN 377 H -0.03 0.11 -0.17 -0.55 8.53 7.90 3hizB1 ASN 377 HA -0.03 0.18 0.86 -0.75 4.76 5.02 3hizB1 ASN 377 HB2 -0.02 0.00 -0.19 -0.04 2.88 2.63 3hizB1 ASN 377 HB3 -0.02 0.07 -0.19 -0.04 2.79 2.60 3hizB1 ASN 377 HD21 -0.02 -0.03 -0.03 -0.04 7.03 6.91 3hizB1 ASN 377 HD22 -0.02 0.00 -0.08 -0.04 7.74 7.60 3hizB1 ASN 378 H -0.03 0.14 0.11 -0.55 8.53 8.20 3hizB1 ASN 378 HA -0.03 0.26 0.82 -0.75 4.76 5.05 3hizB1 ASN 378 HB2 -0.03 -0.06 0.09 -0.04 2.88 2.85 3hizB1 ASN 378 HB3 -0.03 0.00 -0.12 -0.04 2.79 2.61 3hizB1 ASN 378 HD21 -0.04 0.20 -0.02 -0.04 7.03 7.13 3hizB1 ASN 378 HD22 -0.04 -0.09 -0.03 -0.04 7.74 7.54 3hizB1 LYS 379 H -0.02 0.66 0.23 -0.55 8.42 8.73 3hizB1 LYS 379 HA -0.02 0.11 0.91 -0.75 4.32 4.56 3hizB1 LYS 379 HB2 -0.04 -0.03 0.09 -0.04 1.87 1.85 3hizB1 LYS 379 HB3 -0.04 0.02 -0.02 -0.04 1.79 1.71 3hizB1 LYS 379 HG2 -0.03 0.01 -0.18 -0.04 1.46 1.22 3hizB1 LYS 379 HG3 -0.04 -0.00 -0.05 -0.04 1.46 1.32 3hizB1 LYS 379 HD2 -0.04 -0.02 -0.05 -0.04 1.69 1.55 3hizB1 LYS 379 HD3 -0.03 0.00 -0.11 -0.04 1.68 1.50 3hizB1 LYS 379 HE2 -0.03 0.07 -0.06 -0.04 2.99 2.92 3hizB1 LYS 379 HE3 -0.04 0.01 -0.04 -0.04 2.99 2.88 3hizB1 LEU 380 H -0.02 0.16 0.12 -0.55 8.37 8.09 3hizB1 LEU 380 HA -0.02 0.18 0.83 -0.75 4.35 4.59 3hizB1 LEU 380 HB2 -0.01 -0.01 0.11 -0.04 1.64 1.69 3hizB1 LEU 380 HB3 -0.01 -0.03 -0.06 -0.04 1.64 1.50 3hizB1 LEU 380 HG -0.01 0.03 -0.16 -0.04 1.64 1.45 3hizB1 LEU 380 HD13 -0.01 0.01 -0.03 -0.04 0.93 0.85 3hizB1 LEU 380 HD23 -0.01 -0.02 -0.06 -0.04 0.89 0.76 3hizB1 ILE 381 H -0.03 0.64 0.29 -0.55 8.25 8.61 3hizB1 ILE 381 HA -0.07 0.11 0.88 -0.75 4.18 4.35 3hizB1 ILE 381 HB -0.19 0.04 0.12 -0.04 1.89 1.82 3hizB1 ILE 381 HG12 -0.10 0.05 -0.05 -0.04 1.49 1.36 3hizB1 ILE 381 HG13 -0.11 -0.03 -0.46 -0.04 1.21 0.57 3hizB1 ILE 381 HG23 -0.74 -0.01 -0.15 -0.04 0.93 -0.01 3hizB1 ILE 381 HD13 -0.23 0.00 -0.08 -0.04 0.88 0.54 3hizB1 LYS 382 H -0.04 0.18 0.13 -0.55 8.42 8.15 3hizB1 LYS 382 HA -0.08 0.07 0.75 -0.75 4.32 4.30 3hizB1 LYS 382 HB2 -0.11 -0.01 0.17 -0.04 1.87 1.88 3hizB1 LYS 382 HB3 -0.78 0.04 -0.00 -0.04 1.79 1.01 3hizB1 LYS 382 HG2 -0.14 -0.04 -0.00 -0.04 1.46 1.24 3hizB1 LYS 382 HG3 -0.15 -0.02 0.00 -0.04 1.46 1.26 3hizB1 LYS 382 HD2 -0.45 -0.04 -0.04 -0.04 1.69 1.12 3hizB1 LYS 382 HD3 -0.70 0.12 -0.14 -0.04 1.68 0.93 3hizB1 LYS 382 HE2 -0.17 -0.02 -0.00 -0.04 2.99 2.76 3hizB1 LYS 382 HE3 -0.12 0.04 -0.06 -0.04 2.99 2.81 3hizB1 ILE 383 H 0.05 0.52 0.45 -0.55 8.25 8.72 3hizB1 ILE 383 HA 0.30 0.24 0.91 -0.75 4.18 4.88 3hizB1 ILE 383 HB 0.29 -0.02 0.15 -0.04 1.89 2.27 3hizB1 ILE 383 HG12 0.35 0.01 -0.04 -0.04 1.49 1.77 3hizB1 ILE 383 HG13 0.37 0.01 -0.12 -0.04 1.21 1.43 3hizB1 ILE 383 HG23 0.35 -0.02 -0.06 -0.04 0.93 1.16 3hizB1 ILE 383 HD13 0.24 -0.03 -0.12 -0.04 0.88 0.93 3hizB1 PHE 384 H 0.37 0.49 0.30 -0.55 8.34 8.96 3hizB1 PHE 384 HA 0.12 0.06 0.68 -0.75 4.62 4.72 3hizB1 PHE 384 HB2 0.04 0.07 -0.01 -0.04 3.15 3.21 3hizB1 PHE 384 HB3 0.03 -0.05 -0.04 -0.04 3.06 2.97 3hizB1 PHE 384 HD2 0.07 0.03 -0.03 -0.04 7.28 7.31 3hizB1 PHE 384 HE2 0.05 0.05 0.03 -0.04 7.38 7.47 3hizB1 PHE 384 HZ 0.04 -0.04 -0.00 -0.04 7.32 7.28 3hizB1 HIS 385 H 0.26 0.02 0.12 -0.55 8.41 8.27 3hizB1 HIS 385 HA -0.32 0.23 0.85 -0.75 4.63 4.63 3hizB1 HIS 385 HB2 0.03 0.07 0.08 -0.04 3.26 3.41 3hizB1 HIS 385 HB3 0.00 -0.21 0.23 -0.04 3.20 3.18 3hizB1 HIS 385 HD2 0.20 -0.01 -0.11 -0.04 6.97 7.01 3hizB1 HIS 385 HE1 -0.03 0.07 -0.28 -0.04 7.75 7.46 3hizB1 ARG 386 H 0.21 0.06 0.12 -0.55 8.46 8.30 3hizB1 ARG 386 HA 0.09 -0.05 0.45 -0.75 4.34 4.07 3hizB1 ARG 386 HB2 0.02 0.10 -0.25 -0.04 1.90 1.73 3hizB1 ARG 386 HB3 -0.01 0.05 0.09 -0.04 1.80 1.88 3hizB1 ARG 386 HG2 -0.01 0.04 -0.01 -0.04 1.67 1.66 3hizB1 ARG 386 HG3 0.03 -0.01 0.07 -0.04 1.67 1.72 3hizB1 ARG 386 HD2 0.09 0.03 -0.09 -0.04 3.22 3.21 3hizB1 ARG 386 HD3 0.06 0.03 -0.01 -0.04 3.22 3.26 3hizB1 ASP 387 H 0.09 0.10 0.07 -0.55 8.40 8.11 3hizB1 ASP 387 HA 0.04 0.00 0.38 -0.75 4.63 4.30 3hizB1 ASP 387 HB2 -0.01 -0.04 -0.33 -0.04 2.71 2.29 3hizB1 ASP 387 HB3 -0.02 0.10 0.01 -0.04 2.70 2.75 3hizB1 GLY 388 H -0.15 0.52 -0.31 -0.55 8.43 7.94 3hizB1 GLY 388 HA2 -0.32 -0.06 0.09 -0.51 4.01 3.21 3hizB1 GLY 388 HA3 -0.05 0.16 0.85 -0.51 4.01 4.46 3hizB1 LYS 389 H -0.32 0.39 0.17 -0.55 8.42 8.11 3hizB1 LYS 389 HA -0.11 0.01 0.47 -0.75 4.32 3.94 3hizB1 LYS 389 HB2 -0.11 -0.02 0.03 -0.04 1.87 1.73 3hizB1 LYS 389 HB3 -0.08 0.14 -0.13 -0.04 1.79 1.68 3hizB1 LYS 389 HG2 -0.02 -0.01 0.19 -0.04 1.46 1.57 3hizB1 LYS 389 HG3 -0.05 -0.05 -0.22 -0.04 1.46 1.10 3hizB1 LYS 389 HD2 -0.05 -0.06 0.03 -0.04 1.69 1.57 3hizB1 LYS 389 HD3 -0.05 0.16 0.14 -0.04 1.68 1.89 3hizB1 LYS 389 HE2 -0.02 -0.06 0.05 -0.04 2.99 2.92 3hizB1 LYS 389 HE3 -0.00 -0.01 0.08 -0.04 2.99 3.01 3hizB1 TYR 390 H 0.12 0.16 -0.26 -0.55 8.29 7.77 3hizB1 TYR 390 HA 0.00 0.43 0.96 -0.75 4.56 5.20 3hizB1 TYR 390 HB2 0.02 0.31 0.31 -0.04 3.06 3.66 3hizB1 TYR 390 HB3 0.04 -0.05 0.16 -0.04 2.98 3.09 3hizB1 TYR 390 HD2 0.07 0.01 0.04 -0.04 7.15 7.24 3hizB1 TYR 390 HE2 0.21 0.04 -0.17 -0.04 6.85 6.88 3hizB1 GLY 391 H 0.17 0.31 0.29 -0.55 8.43 8.66 3hizB1 GLY 391 HA2 -0.19 0.01 0.32 -0.51 4.01 3.64 3hizB1 GLY 391 HA3 -0.11 0.07 0.54 -0.51 4.01 4.00 3hizB1 PHE 392 H -0.16 0.07 0.17 -0.55 8.34 7.87 3hizB1 PHE 392 HA 0.10 0.33 1.05 -0.75 4.62 5.35 3hizB1 PHE 392 HB2 -0.65 -0.04 0.10 -0.04 3.15 2.51 3hizB1 PHE 392 HB3 -0.68 0.03 0.06 -0.04 3.06 2.43 3hizB1 PHE 392 HD2 -0.24 0.13 -0.03 -0.04 7.28 7.09 3hizB1 PHE 392 HE2 -0.09 0.02 -0.10 -0.04 7.38 7.17 3hizB1 PHE 392 HZ 0.02 0.01 -0.10 -0.04 7.32 7.22 3hizB1 SER 393 H -0.01 -0.00 0.01 -0.55 8.46 7.91 3hizB1 SER 393 HA -0.07 0.25 0.76 -0.75 4.49 4.67 3hizB1 SER 393 HB2 0.04 -0.05 0.17 -0.04 3.95 4.07 3hizB1 SER 393 HB3 0.11 0.07 -0.14 -0.04 3.93 3.92 3hizB1 ASP 394 H -0.03 0.10 0.08 -0.55 8.40 8.01 3hizB1 ASP 394 HA -0.10 0.05 0.17 -0.75 4.63 4.00 3hizB1 ASP 394 HB2 -0.03 0.03 0.13 -0.04 2.71 2.79 3hizB1 ASP 394 HB3 -0.04 0.01 0.01 -0.04 2.70 2.64 3hizB1 PRO 395 HA -0.08 0.17 0.77 -0.51 4.44 4.80 3hizB1 PRO 395 HB2 -0.09 0.02 0.07 -0.04 2.28 2.24 3hizB1 PRO 395 HB3 -0.05 0.04 0.04 -0.04 2.02 2.00 3hizB1 PRO 395 HG2 -0.04 0.02 0.07 -0.04 2.03 2.04 3hizB1 PRO 395 HG3 -0.03 0.04 0.04 -0.04 2.03 2.04 3hizB1 PRO 395 HD2 -0.04 0.02 -0.13 -0.04 3.68 3.50 3hizB1 PRO 395 HD3 -0.02 0.02 0.11 -0.04 3.65 3.71 3hizB1 LEU 396 H -0.10 0.30 0.03 -0.55 8.37 8.05 3hizB1 LEU 396 HA -0.16 -0.06 0.42 -0.75 4.35 3.79 3hizB1 LEU 396 HB2 -0.10 -0.01 -0.03 -0.04 1.64 1.46 3hizB1 LEU 396 HB3 -0.08 0.01 -0.62 -0.04 1.64 0.91 3hizB1 LEU 396 HG -0.10 0.15 -0.13 -0.04 1.64 1.52 3hizB1 LEU 396 HD13 -0.08 0.04 -0.05 -0.04 0.93 0.80 3hizB1 LEU 396 HD23 -0.01 -0.07 -0.29 -0.04 0.89 0.48 3hizB1 THR 397 H -0.42 0.05 0.22 -0.55 8.28 7.58 3hizB1 THR 397 HA -0.16 0.23 0.98 -0.75 4.39 4.68 3hizB1 THR 397 HB -0.43 -0.03 0.06 -0.04 4.32 3.87 3hizB1 THR 397 HG23 -0.12 0.00 -0.05 -0.04 1.22 1.02 3hizB1 PHE 398 H -0.97 0.06 0.15 -0.55 8.34 7.03 3hizB1 PHE 398 HA -0.01 0.03 0.19 -0.75 4.62 4.08 3hizB1 PHE 398 HB2 -0.08 -0.08 0.01 -0.04 3.15 2.97 3hizB1 PHE 398 HB3 -0.06 -0.03 -0.29 -0.04 3.06 2.65 3hizB1 PHE 398 HD2 -0.12 -0.02 0.01 -0.04 7.28 7.11 3hizB1 PHE 398 HE2 -0.13 0.02 0.03 -0.04 7.38 7.26 3hizB1 PHE 398 HZ -0.23 0.03 0.02 -0.04 7.32 7.10 3hizB1 SER 399 H 0.14 0.24 0.17 -0.55 8.46 8.46 3hizB1 SER 399 HA 0.43 0.02 1.06 -0.75 4.49 5.25 3hizB1 SER 399 HB2 0.17 0.09 0.07 -0.04 3.95 4.24 3hizB1 SER 399 HB3 0.08 0.09 0.13 -0.04 3.93 4.19 3hizB1 SER 400 H -0.06 -0.28 0.16 -0.55 8.46 7.74 3hizB1 SER 400 HA 0.01 0.16 0.15 -0.75 4.49 4.06 3hizB1 SER 400 HB2 -0.00 0.06 0.26 -0.04 3.95 4.23 3hizB1 SER 400 HB3 0.03 0.39 0.41 -0.04 3.93 4.72 3hizB1 VAL 401 H -0.54 -0.05 0.13 -0.55 8.24 7.23 3hizB1 VAL 401 HA -0.46 0.09 0.36 -0.75 4.13 3.37 3hizB1 VAL 401 HB -0.20 0.16 0.16 -0.04 2.12 2.21 3hizB1 VAL 401 HG13 -0.19 0.01 -0.10 -0.04 0.97 0.65 3hizB1 VAL 401 HG23 -0.61 0.01 -0.27 -0.04 0.95 0.03 3hizB1 VAL 402 H -0.04 0.87 -0.09 -0.55 8.24 8.44 3hizB1 VAL 402 HA 0.34 0.06 0.40 -0.75 4.13 4.17 3hizB1 VAL 402 HB 0.04 0.04 0.02 -0.04 2.12 2.19 3hizB1 VAL 402 HG13 0.24 0.01 -0.08 -0.04 0.97 1.10 3hizB1 VAL 402 HG23 0.02 0.07 -0.01 -0.04 0.95 0.99 3hizB1 GLU 403 H -0.01 0.08 -0.36 -0.55 8.60 7.77 3hizB1 GLU 403 HA -0.06 0.15 0.26 -0.75 4.29 3.89 3hizB1 GLU 403 HB2 0.01 0.08 -0.09 -0.04 2.09 2.04 3hizB1 GLU 403 HB3 0.05 -0.11 -0.28 -0.04 1.99 1.60 3hizB1 GLU 403 HG2 -0.13 0.01 -0.08 -0.04 2.34 2.10 3hizB1 GLU 403 HG3 -0.04 0.07 -0.03 -0.04 2.34 2.30 3hizB1 LEU 404 H -0.03 0.05 -0.61 -0.55 8.37 7.23 3hizB1 LEU 404 HA -0.17 0.06 0.43 -0.75 4.35 3.92 3hizB1 LEU 404 HB2 0.08 0.03 -0.00 -0.04 1.64 1.71 3hizB1 LEU 404 HB3 -0.02 0.21 0.04 -0.04 1.64 1.83 3hizB1 LEU 404 HG -0.06 0.05 -0.25 -0.04 1.64 1.34 3hizB1 LEU 404 HD13 -0.31 -0.00 -0.02 -0.04 0.93 0.56 3hizB1 LEU 404 HD23 -0.07 0.00 -0.06 -0.04 0.89 0.72 3hizB1 ILE 405 H -0.07 0.29 -0.15 -0.55 8.25 7.76 3hizB1 ILE 405 HA -0.08 0.07 0.53 -0.75 4.18 3.95 3hizB1 ILE 405 HB -0.24 0.09 0.07 -0.04 1.89 1.77 3hizB1 ILE 405 HG12 -0.12 0.03 0.01 -0.04 1.49 1.37 3hizB1 ILE 405 HG13 -0.80 -0.06 -0.05 -0.04 1.21 0.26 3hizB1 ILE 405 HG23 -0.75 0.00 -0.04 -0.04 0.93 0.10 3hizB1 ILE 405 HD13 -0.16 0.01 -0.09 -0.04 0.88 0.60 3hizB1 ASN 406 H -0.14 0.25 -0.41 -0.55 8.53 7.69 3hizB1 ASN 406 HA -0.08 0.08 0.36 -0.75 4.76 4.37 3hizB1 ASN 406 HB2 -0.14 0.09 0.10 -0.04 2.88 2.88 3hizB1 ASN 406 HB3 -0.11 -0.01 -0.01 -0.04 2.79 2.62 3hizB1 ASN 406 HD21 0.03 -0.01 -0.16 -0.04 7.03 6.84 3hizB1 ASN 406 HD22 -0.03 -0.02 -0.10 -0.04 7.74 7.55 3hizB1 HIS 407 H -0.46 0.25 -0.32 -0.55 8.41 7.34 3hizB1 HIS 407 HA -0.39 0.05 0.53 -0.75 4.63 4.06 3hizB1 HIS 407 HB2 -1.06 -0.04 0.09 -0.04 3.26 2.21 3hizB1 HIS 407 HB3 -1.57 0.08 0.01 -0.04 3.20 1.67 3hizB1 HIS 407 HD2 -0.47 -0.03 0.01 -0.04 6.97 6.43 3hizB1 HIS 407 HE1 0.07 -0.03 -0.02 -0.04 7.75 7.72 3hizB1 TYR 408 H -0.30 0.17 -0.56 -0.55 8.29 7.04 3hizB1 TYR 408 HA -0.03 0.20 0.40 -0.75 4.56 4.37 3hizB1 TYR 408 HB2 -0.17 0.02 0.22 -0.04 3.06 3.09 3hizB1 TYR 408 HB3 -0.06 0.04 1.15 -0.04 2.98 4.07 3hizB1 TYR 408 HD2 0.08 0.03 -0.19 -0.04 7.15 7.03 3hizB1 TYR 408 HE2 -0.07 -0.10 -0.07 -0.04 6.85 6.57 3hizB1 LEU 413 HA -0.70 -0.18 0.12 -0.75 4.35 2.83 3hizB1 LEU 413 HB2 -0.14 0.25 -0.05 -0.04 1.64 1.66 3hizB1 LEU 413 HB3 -0.14 0.11 -0.00 -0.04 1.64 1.57 3hizB1 LEU 413 HG -0.50 -0.09 0.00 -0.04 1.64 1.01 3hizB1 LEU 413 HD13 -0.15 -0.01 -0.13 -0.04 0.93 0.60 3hizB1 LEU 413 HD23 -0.17 -0.03 -0.00 -0.04 0.89 0.65 3hizB1 ALA 414 H 0.08 0.15 -0.01 -0.55 8.40 8.07 3hizB1 ALA 414 HA 0.01 0.15 0.34 -0.75 4.34 4.09 3hizB1 ALA 414 HB3 0.08 -0.03 0.09 -0.04 1.41 1.50 3hizB1 GLN 415 H 0.18 0.00 -0.24 -0.55 8.47 7.86 3hizB1 GLN 415 HA 0.09 0.01 0.13 -0.75 4.36 3.83 3hizB1 GLN 415 HB2 0.13 -0.04 -0.06 -0.04 2.15 2.14 3hizB1 GLN 415 HB3 0.14 -0.01 0.03 -0.04 2.02 2.13 3hizB1 GLN 415 HG2 0.27 0.04 -0.02 -0.04 2.40 2.65 3hizB1 GLN 415 HG3 0.25 -0.09 0.00 -0.04 2.39 2.51 3hizB1 GLN 415 HE21 -0.24 -0.02 -0.01 -0.04 6.97 6.66 3hizB1 GLN 415 HE22 -0.05 -0.02 -0.01 -0.04 7.69 7.57 3hizB1 TYR 416 H 0.26 0.05 -0.08 -0.55 8.29 7.97 3hizB1 TYR 416 HA 0.07 -0.11 0.54 -0.75 4.56 4.30 3hizB1 TYR 416 HB2 0.20 -0.12 0.10 -0.04 3.06 3.20 3hizB1 TYR 416 HB3 0.16 0.07 0.15 -0.04 2.98 3.31 3hizB1 TYR 416 HD2 0.00 0.02 0.01 -0.04 7.15 7.14 3hizB1 TYR 416 HE2 -0.14 -0.02 -0.05 -0.04 6.85 6.60 3hizB1 ASN 417 H -0.07 0.01 0.26 -0.55 8.53 8.19 3hizB1 ASN 417 HA -0.13 -0.02 0.45 -0.75 4.76 4.31 3hizB1 ASN 417 HB2 -0.69 0.12 -0.17 -0.04 2.88 2.09 3hizB1 ASN 417 HB3 -0.26 -0.17 0.02 -0.04 2.79 2.34 3hizB1 ASN 417 HD21 -0.08 -0.02 0.02 -0.04 7.03 6.91 3hizB1 ASN 417 HD22 -0.27 -0.07 -0.02 -0.04 7.74 7.34 3hizB1 PRO 418 HA -0.04 0.38 0.40 -0.51 4.44 4.68 3hizB1 PRO 418 HB2 -0.03 -0.02 -0.04 -0.04 2.28 2.15 3hizB1 PRO 418 HB3 -0.02 0.05 0.06 -0.04 2.02 2.07 3hizB1 PRO 418 HG2 -0.03 -0.00 0.05 -0.04 2.03 2.01 3hizB1 PRO 418 HG3 -0.02 0.05 0.07 -0.04 2.03 2.09 3hizB1 PRO 418 HD2 -0.07 0.01 0.18 -0.04 3.68 3.76 3hizB1 PRO 418 HD3 -0.06 0.06 0.24 -0.04 3.65 3.85 3hizB1 LYS 419 H -0.09 0.06 -0.21 -0.55 8.42 7.63 3hizB1 LYS 419 HA -0.05 0.07 0.46 -0.75 4.32 4.05 3hizB1 LYS 419 HB2 -0.09 0.02 -0.04 -0.04 1.87 1.72 3hizB1 LYS 419 HB3 -0.06 -0.00 0.08 -0.04 1.79 1.77 3hizB1 LYS 419 HG2 -0.07 -0.04 0.03 -0.04 1.46 1.35 3hizB1 LYS 419 HG3 -0.05 -0.00 0.01 -0.04 1.46 1.37 3hizB1 LYS 419 HD2 -0.03 0.00 0.00 -0.04 1.69 1.62 3hizB1 LYS 419 HD3 -0.04 0.04 -0.08 -0.04 1.68 1.57 3hizB1 LYS 419 HE2 -0.04 -0.01 -0.02 -0.04 2.99 2.88 3hizB1 LYS 419 HE3 -0.03 -0.01 -0.01 -0.04 2.99 2.90 3hizB1 LEU 420 H -0.12 0.29 -0.54 -0.55 8.37 7.46 3hizB1 LEU 420 HA -0.07 0.01 0.67 -0.75 4.35 4.20 3hizB1 LEU 420 HB2 -0.14 0.34 0.13 -0.04 1.64 1.92 3hizB1 LEU 420 HB3 -0.10 -0.01 -0.02 -0.04 1.64 1.48 3hizB1 LEU 420 HG -0.15 -0.14 -0.20 -0.04 1.64 1.11 3hizB1 LEU 420 HD13 -0.16 0.02 -0.05 -0.04 0.93 0.70 3hizB1 LEU 420 HD23 -0.08 0.01 -0.09 -0.04 0.89 0.69 3hizB1 ASP 421 H -0.04 0.05 -0.15 -0.55 8.40 7.71 3hizB1 ASP 421 HA -0.02 0.20 0.53 -0.75 4.63 4.60 3hizB1 ASP 421 HB2 -0.00 -0.07 0.01 -0.04 2.71 2.60 3hizB1 ASP 421 HB3 -0.02 0.14 0.05 -0.04 2.70 2.84 3hizB1 VAL 422 H -0.03 -0.05 -0.04 -0.55 8.24 7.57 3hizB1 VAL 422 HA 0.00 0.01 0.50 -0.75 4.13 3.89 3hizB1 VAL 422 HB -0.01 -0.13 0.11 -0.04 2.12 2.05 3hizB1 VAL 422 HG13 -0.02 0.04 -0.15 -0.04 0.97 0.79 3hizB1 VAL 422 HG23 0.01 0.02 0.11 -0.04 0.95 1.05 3hizB1 LYS 423 H 0.01 0.00 0.15 -0.55 8.42 8.03 3hizB1 LYS 423 HA 0.00 0.37 0.61 -0.75 4.32 4.55 3hizB1 LYS 423 HB2 0.03 -0.07 0.08 -0.04 1.87 1.87 3hizB1 LYS 423 HB3 0.02 -0.02 0.10 -0.04 1.79 1.86 3hizB1 LYS 423 HG2 0.09 0.10 0.35 -0.04 1.46 1.96 3hizB1 LYS 423 HG3 0.04 -0.04 0.11 -0.04 1.46 1.53 3hizB1 LYS 423 HD2 0.03 -0.08 0.07 -0.04 1.69 1.67 3hizB1 LYS 423 HD3 0.03 0.10 0.15 -0.04 1.68 1.92 3hizB1 LYS 423 HE2 0.10 0.05 0.06 -0.04 2.99 3.16 3hizB1 LYS 423 HE3 0.04 -0.09 0.06 -0.04 2.99 2.96 3hizB1 LEU 424 H -0.05 0.12 -0.33 -0.55 8.37 7.57 3hizB1 LEU 424 HA -0.09 0.18 0.74 -0.75 4.35 4.43 3hizB1 LEU 424 HB2 -0.45 -0.06 0.17 -0.04 1.64 1.26 3hizB1 LEU 424 HB3 -1.09 0.07 -0.01 -0.04 1.64 0.57 3hizB1 LEU 424 HG -0.21 0.01 -0.08 -0.04 1.64 1.31 3hizB1 LEU 424 HD13 -0.69 -0.03 0.01 -0.04 0.93 0.18 3hizB1 LEU 424 HD23 -0.23 0.01 -0.16 -0.04 0.89 0.47 3hizB1 LEU 425 H 0.10 0.15 0.07 -0.55 8.37 8.14 3hizB1 LEU 425 HA 0.12 0.05 0.28 -0.75 4.35 4.05 3hizB1 LEU 425 HB2 0.32 -0.19 0.05 -0.04 1.64 1.77 3hizB1 LEU 425 HB3 0.22 -0.03 -0.01 -0.04 1.64 1.79 3hizB1 LEU 425 HG 0.09 0.20 0.12 -0.04 1.64 2.01 3hizB1 LEU 425 HD13 0.12 -0.04 -0.02 -0.04 0.93 0.95 3hizB1 LEU 425 HD23 0.06 -0.04 -0.11 -0.04 0.89 0.76 3hizB1 TYR 426 H 0.57 -0.02 -0.16 -0.55 8.29 8.12 3hizB1 TYR 426 HA 0.13 0.05 0.39 -0.75 4.56 4.38 3hizB1 TYR 426 HB2 0.10 -0.16 0.13 -0.04 3.06 3.09 3hizB1 TYR 426 HB3 0.08 0.28 0.07 -0.04 2.98 3.37 3hizB1 TYR 426 HD2 0.06 0.01 0.01 -0.04 7.15 7.19 3hizB1 TYR 426 HE2 0.03 0.01 0.00 -0.04 6.85 6.86 3hizB1 PRO 427 HA -0.43 0.18 0.72 -0.51 4.44 4.39 3hizB1 PRO 427 HB2 0.17 -0.01 -0.01 -0.04 2.28 2.39 3hizB1 PRO 427 HB3 0.30 -0.11 0.14 -0.04 2.02 2.32 3hizB1 PRO 427 HG2 0.19 -0.02 0.06 -0.04 2.03 2.21 3hizB1 PRO 427 HG3 0.34 0.12 0.08 -0.04 2.03 2.52 3hizB1 PRO 427 HD2 0.11 0.03 0.16 -0.04 3.68 3.95 3hizB1 PRO 427 HD3 0.18 0.33 0.28 -0.04 3.65 4.39 3hizB1 VAL 428 H 0.12 -0.09 0.07 -0.55 8.24 7.79 3hizB1 VAL 428 HA 0.16 0.26 0.92 -0.75 4.13 4.71 3hizB1 VAL 428 HB 0.27 -0.14 0.12 -0.04 2.12 2.32 3hizB1 VAL 428 HG13 0.11 0.02 -0.14 -0.04 0.97 0.93 3hizB1 VAL 428 HG23 -0.02 0.06 -0.24 -0.04 0.95 0.71 3hizB1 SER 429 H 0.40 0.02 -0.01 -0.55 8.46 8.33 3hizB1 SER 429 HA -0.01 0.27 0.44 -0.75 4.49 4.44 3hizB1 SER 429 HB2 0.04 -0.16 -0.17 -0.04 3.95 3.62 3hizB1 SER 429 HB3 0.04 0.19 -0.22 -0.04 3.93 3.90 3hizB1 LYS 430 H -0.22 0.12 0.21 -0.55 8.42 7.98 3hizB1 LYS 430 HA 0.20 0.24 0.97 -0.75 4.32 4.97 3hizB1 LYS 430 HB2 -0.14 0.01 0.04 -0.04 1.87 1.74 3hizB1 LYS 430 HB3 -0.43 0.05 -0.02 -0.04 1.79 1.35 3hizB1 LYS 430 HG2 -0.33 -0.08 0.17 -0.04 1.46 1.18 3hizB1 LYS 430 HG3 -0.29 -0.01 0.00 -0.04 1.46 1.12 3hizB1 LYS 430 HD2 -0.63 -0.01 0.01 -0.04 1.69 1.02 3hizB1 LYS 430 HD3 -1.35 -0.00 -0.06 -0.04 1.68 0.23 3hizB1 LYS 430 HE2 -0.57 0.11 0.16 -0.04 2.99 2.64 3hizB1 LYS 430 HE3 -0.40 -0.07 0.06 -0.04 2.99 2.54 3hizB1 TYR 431 H 0.23 0.25 0.08 -0.55 8.29 8.29 3hizB1 TYR 431 HA -0.02 0.22 0.70 -0.75 4.56 4.71 3hizB1 TYR 431 HB2 0.03 0.03 0.07 -0.04 3.06 3.14 3hizB1 TYR 431 HB3 0.01 0.01 0.05 -0.04 2.98 3.01 3hizB1 TYR 431 HD2 0.04 -0.02 -0.11 -0.04 7.15 7.01 3hizB1 TYR 431 HE2 0.04 0.10 -0.09 -0.04 6.85 6.86 3hizB1 LYS 447 HA 0.03 -0.04 0.10 -0.75 4.32 3.66 3hizB1 LYS 447 HB2 0.07 0.01 0.07 -0.04 1.87 1.98 3hizB1 LYS 447 HB3 0.17 -0.05 0.11 -0.04 1.79 1.99 3hizB1 LYS 447 HG2 0.02 0.01 -0.01 -0.04 1.46 1.43 3hizB1 LYS 447 HG3 0.03 0.02 0.02 -0.04 1.46 1.49 3hizB1 LYS 447 HD2 0.06 0.01 0.01 -0.04 1.69 1.72 3hizB1 LYS 447 HD3 0.16 -0.02 0.01 -0.04 1.68 1.79 3hizB1 LYS 447 HE2 0.01 0.02 -0.01 -0.04 2.99 2.97 3hizB1 LYS 447 HE3 0.03 0.00 -0.00 -0.04 2.99 2.98 3hizB1 LYS 448 H 0.02 0.17 0.11 -0.55 8.42 8.17 3hizB1 LYS 448 HA 0.01 0.14 0.72 -0.75 4.32 4.44 3hizB1 LYS 448 HB2 0.02 0.02 0.17 -0.04 1.87 2.05 3hizB1 LYS 448 HB3 0.02 0.01 -0.03 -0.04 1.79 1.75 3hizB1 LYS 448 HG2 0.01 -0.01 0.09 -0.04 1.46 1.50 3hizB1 LYS 448 HG3 0.01 0.03 0.03 -0.04 1.46 1.49 3hizB1 LYS 448 HD2 0.01 0.00 0.02 -0.04 1.69 1.68 3hizB1 LYS 448 HD3 0.01 0.02 0.04 -0.04 1.68 1.71 3hizB1 LYS 448 HE2 0.03 0.00 -0.01 -0.04 2.99 2.97 3hizB1 LYS 448 HE3 0.02 -0.02 0.02 -0.04 2.99 2.97 3hizB1 LEU 449 H 0.02 0.16 -0.07 -0.55 8.37 7.93 3hizB1 LEU 449 HA -0.08 0.12 0.64 -0.75 4.35 4.27 3hizB1 LEU 449 HB2 0.05 0.01 -0.00 -0.04 1.64 1.66 3hizB1 LEU 449 HB3 0.04 0.06 0.09 -0.04 1.64 1.79 3hizB1 LEU 449 HG 0.38 -0.13 0.04 -0.04 1.64 1.88 3hizB1 LEU 449 HD13 0.19 0.01 -0.03 -0.04 0.93 1.06 3hizB1 LEU 449 HD23 0.14 0.04 0.01 -0.04 0.89 1.04 3hizB1 HIS 450 H 0.01 0.43 -0.82 -0.55 8.41 7.50 3hizB1 HIS 450 HA -0.06 0.07 0.26 -0.75 4.63 4.15 3hizB1 HIS 450 HB2 -0.07 0.28 0.01 -0.04 3.26 3.44 3hizB1 HIS 450 HB3 -0.11 -0.04 0.05 -0.04 3.20 3.06 3hizB1 HIS 450 HD2 -0.05 -0.04 -0.19 -0.04 6.97 6.64 3hizB1 HIS 450 HE1 -0.01 0.00 0.00 -0.04 7.75 7.70 3hizB1 GLU 451 H -0.30 0.17 -0.17 -0.55 8.60 7.75 3hizB1 GLU 451 HA -0.04 0.07 0.26 -0.75 4.29 3.83 3hizB1 GLU 451 HB2 -0.93 0.05 0.02 -0.04 2.09 1.18 3hizB1 GLU 451 HB3 -0.12 0.02 0.04 -0.04 1.99 1.89 3hizB1 GLU 451 HG2 -0.05 0.02 0.02 -0.04 2.34 2.28 3hizB1 GLU 451 HG3 -0.14 -0.05 0.06 -0.04 2.34 2.17 3hizB1 TYR 452 H -0.36 0.25 -0.35 -0.55 8.29 7.28 3hizB1 TYR 452 HA 0.02 0.12 0.57 -0.75 4.56 4.52 3hizB1 TYR 452 HB2 0.01 0.13 0.10 -0.04 3.06 3.25 3hizB1 TYR 452 HB3 0.01 0.04 0.13 -0.04 2.98 3.12 3hizB1 TYR 452 HD2 0.02 0.07 -0.12 -0.04 7.15 7.08 3hizB1 TYR 452 HE2 0.02 0.03 -0.03 -0.04 6.85 6.83 3hizB1 ASN 453 H 0.01 -0.03 -0.49 -0.55 8.53 7.46 3hizB1 ASN 453 HA 0.06 0.14 0.72 -0.75 4.76 4.93 3hizB1 ASN 453 HB2 -0.03 0.08 -0.00 -0.04 2.88 2.88 3hizB1 ASN 453 HB3 -0.04 0.15 -0.13 -0.04 2.79 2.73 3hizB1 ASN 453 HD21 -0.15 -0.05 -0.11 -0.04 7.03 6.68 3hizB1 ASN 453 HD22 -0.19 0.28 0.02 -0.04 7.74 7.81 3hizB1 THR 454 H -0.02 0.19 0.07 -0.55 8.28 7.97 3hizB1 THR 454 HA 0.00 0.09 0.48 -0.75 4.39 4.21 3hizB1 THR 454 HB 0.02 0.05 0.06 -0.04 4.32 4.41 3hizB1 THR 454 HG23 0.00 -0.00 0.10 -0.04 1.22 1.28 3hizB1 GLN 455 H 0.08 0.11 -0.45 -0.55 8.47 7.66 3hizB1 GLN 455 HA 0.05 0.12 0.69 -0.75 4.36 4.46 3hizB1 GLN 455 HB2 0.10 0.05 -0.05 -0.04 2.15 2.21 3hizB1 GLN 455 HB3 0.06 0.03 0.02 -0.04 2.02 2.09 3hizB1 GLN 455 HG2 0.07 0.03 0.01 -0.04 2.40 2.46 3hizB1 GLN 455 HG3 0.07 -0.05 -0.03 -0.04 2.39 2.34 3hizB1 GLN 455 HE21 0.27 -0.05 -0.03 -0.04 6.97 7.12 3hizB1 GLN 455 HE22 0.13 -0.00 0.05 -0.04 7.69 7.83 3hizB1 PHE 456 H 0.21 0.20 -0.19 -0.55 8.34 8.00 3hizB1 PHE 456 HA 0.01 0.04 0.51 -0.75 4.62 4.42 3hizB1 PHE 456 HB2 0.01 -0.02 0.08 -0.04 3.15 3.18 3hizB1 PHE 456 HB3 -0.00 0.24 0.12 -0.04 3.06 3.38 3hizB1 PHE 456 HD2 0.00 0.00 -0.05 -0.04 7.28 7.19 3hizB1 PHE 456 HE2 0.00 0.05 0.01 -0.04 7.38 7.39 3hizB1 PHE 456 HZ 0.01 0.01 0.01 -0.04 7.32 7.31 3hizB1 GLN 457 H 0.11 0.22 -0.32 -0.55 8.47 7.93 3hizB1 GLN 457 HA 0.01 0.11 0.52 -0.75 4.36 4.25 3hizB1 GLN 457 HB2 0.05 0.02 0.10 -0.04 2.15 2.27 3hizB1 GLN 457 HB3 0.02 0.18 0.14 -0.04 2.02 2.33 3hizB1 GLN 457 HG2 0.01 0.01 -0.04 -0.04 2.40 2.33 3hizB1 GLN 457 HG3 0.00 -0.03 -0.06 -0.04 2.39 2.27 3hizB1 GLN 457 HE21 -0.00 0.01 -0.01 -0.04 6.97 6.93 3hizB1 GLN 457 HE22 -0.00 -0.01 0.01 -0.04 7.69 7.65 3hizB1 GLU 458 H 0.01 0.27 -0.22 -0.55 8.60 8.11 3hizB1 GLU 458 HA -0.01 0.12 0.48 -0.75 4.29 4.12 3hizB1 GLU 458 HB2 0.01 0.18 0.18 -0.04 2.09 2.42 3hizB1 GLU 458 HB3 0.01 0.00 0.03 -0.04 1.99 1.99 3hizB1 GLU 458 HG2 0.01 0.01 0.03 -0.04 2.34 2.35 3hizB1 GLU 458 HG3 0.00 -0.02 0.04 -0.04 2.34 2.32 3hizB1 LYS 459 H -0.02 0.72 0.08 -0.55 8.42 8.64 3hizB1 LYS 459 HA -0.01 0.11 0.80 -0.75 4.32 4.47 3hizB1 LYS 459 HB2 -0.00 0.02 0.12 -0.04 1.87 1.97 3hizB1 LYS 459 HB3 -0.04 0.04 0.06 -0.04 1.79 1.81 3hizB1 LYS 459 HG2 -0.05 -0.02 -0.11 -0.04 1.46 1.25 3hizB1 LYS 459 HG3 -0.02 -0.04 0.10 -0.04 1.46 1.46 3hizB1 LYS 459 HD2 -0.00 -0.01 0.00 -0.04 1.69 1.64 3hizB1 LYS 459 HD3 -0.01 0.03 -0.07 -0.04 1.68 1.58 3hizB1 LYS 459 HE2 -0.04 -0.01 0.05 -0.04 2.99 2.95 3hizB1 LYS 459 HE3 -0.02 -0.02 0.02 -0.04 2.99 2.93 3hizB1 SER 460 H -0.15 0.27 -0.25 -0.55 8.46 7.79 3hizB1 SER 460 HA -0.03 0.00 0.56 -0.75 4.49 4.27 3hizB1 SER 460 HB2 -0.55 0.01 0.13 -0.04 3.95 3.50 3hizB1 SER 460 HB3 -0.30 0.27 0.08 -0.04 3.93 3.94 3hizB1 ARG 461 H -0.05 0.12 -0.40 -0.55 8.46 7.58 3hizB1 ARG 461 HA -0.03 0.07 0.50 -0.75 4.34 4.13 3hizB1 ARG 461 HB2 -0.01 0.07 0.22 -0.04 1.90 2.14 3hizB1 ARG 461 HB3 -0.00 -0.02 -0.03 -0.04 1.80 1.71 3hizB1 ARG 461 HG2 -0.01 -0.02 0.06 -0.04 1.67 1.66 3hizB1 ARG 461 HG3 -0.01 0.08 -0.03 -0.04 1.67 1.66 3hizB1 ARG 461 HD2 0.00 -0.02 0.00 -0.04 3.22 3.16 3hizB1 ARG 461 HD3 -0.00 -0.01 -0.01 -0.04 3.22 3.16 3hizB1 GLU 462 H 0.00 0.34 -0.31 -0.55 8.60 8.09 3hizB1 GLU 462 HA 0.02 0.07 0.44 -0.75 4.29 4.06 3hizB1 GLU 462 HB2 0.02 0.14 0.16 -0.04 2.09 2.36 3hizB1 GLU 462 HB3 0.03 -0.00 0.01 -0.04 1.99 1.99 3hizB1 GLU 462 HG2 0.01 -0.01 -0.00 -0.04 2.34 2.30 3hizB1 GLU 462 HG3 0.01 0.04 0.04 -0.04 2.34 2.39 3hizB1 TYR 463 H 0.10 0.35 -0.22 -0.55 8.29 7.96 3hizB1 TYR 463 HA -0.02 0.04 0.69 -0.75 4.56 4.52 3hizB1 TYR 463 HB2 -0.05 0.04 0.11 -0.04 3.06 3.11 3hizB1 TYR 463 HB3 -0.09 0.07 0.15 -0.04 2.98 3.06 3hizB1 TYR 463 HD2 -0.06 -0.00 0.07 -0.04 7.15 7.11 3hizB1 TYR 463 HE2 -0.04 0.01 0.02 -0.04 6.85 6.80 3hizB1 ASP 464 H -0.03 0.55 -0.21 -0.55 8.40 8.17 3hizB1 ASP 464 HA -0.20 0.07 0.77 -0.75 4.63 4.52 3hizB1 ASP 464 HB2 -0.06 0.20 0.13 -0.04 2.71 2.94 3hizB1 ASP 464 HB3 -0.08 -0.06 0.15 -0.04 2.70 2.68 3hizB1 ARG 465 H -0.00 0.05 -0.61 -0.55 8.46 7.34 3hizB1 ARG 465 HA 0.01 0.16 0.88 -0.75 4.34 4.63 3hizB1 ARG 465 HB2 0.02 0.02 0.16 -0.04 1.90 2.05 3hizB1 ARG 465 HB3 0.01 -0.06 0.09 -0.04 1.80 1.81 3hizB1 ARG 465 HG2 -0.00 0.57 -0.01 -0.04 1.67 2.19 3hizB1 ARG 465 HG3 0.00 -0.08 -0.11 -0.04 1.67 1.44 3hizB1 ARG 465 HD2 0.00 -0.00 0.05 -0.04 3.22 3.23 3hizB1 ARG 465 HD3 -0.00 0.02 -0.06 -0.04 3.22 3.14 3hizB1 LEU 466 H 0.03 0.56 0.15 -0.55 8.37 8.56 3hizB1 LEU 466 HA 0.05 0.06 0.68 -0.75 4.35 4.38 3hizB1 LEU 466 HB2 0.11 0.04 0.28 -0.04 1.64 2.03 3hizB1 LEU 466 HB3 0.07 0.03 0.05 -0.04 1.64 1.74 3hizB1 LEU 466 HG 0.05 0.04 0.06 -0.04 1.64 1.74 3hizB1 LEU 466 HD13 0.06 -0.01 -0.08 -0.04 0.93 0.86 3hizB1 LEU 466 HD23 0.04 0.00 0.07 -0.04 0.89 0.95 3hizB1 TYR 467 H 0.02 0.45 -0.06 -0.55 8.29 8.15 3hizB1 TYR 467 HA -0.09 0.05 0.43 -0.75 4.56 4.19 3hizB1 TYR 467 HB2 -0.42 0.21 0.21 -0.04 3.06 3.02 3hizB1 TYR 467 HB3 -0.19 0.02 -0.01 -0.04 2.98 2.77 3hizB1 TYR 467 HD2 -0.15 0.01 -0.00 -0.04 7.15 6.97 3hizB1 TYR 467 HE2 -0.06 0.00 0.02 -0.04 6.85 6.77 3hizB1 GLU 468 H 0.06 0.10 -0.91 -0.55 8.60 7.31 3hizB1 GLU 468 HA 0.08 0.07 0.53 -0.75 4.29 4.22 3hizB1 GLU 468 HB2 0.03 0.14 0.01 -0.04 2.09 2.23 3hizB1 GLU 468 HB3 0.03 0.11 0.11 -0.04 1.99 2.20 3hizB1 GLU 468 HG2 0.02 0.05 0.03 -0.04 2.34 2.40 3hizB1 GLU 468 HG3 0.03 -0.02 -0.05 -0.04 2.34 2.26 3hizB1 GLU 469 H 0.04 0.48 0.05 -0.55 8.60 8.63 3hizB1 GLU 469 HA 0.03 -0.02 0.39 -0.75 4.29 3.94 3hizB1 GLU 469 HB2 0.04 0.12 0.27 -0.04 2.09 2.49 3hizB1 GLU 469 HB3 0.06 0.03 0.01 -0.04 1.99 2.04 3hizB1 GLU 469 HG2 0.03 -0.00 0.05 -0.04 2.34 2.38 3hizB1 GLU 469 HG3 0.03 -0.05 0.10 -0.04 2.34 2.38 3hizB1 TYR 470 H 0.12 0.45 -0.62 -0.55 8.29 7.69 3hizB1 TYR 470 HA 0.02 0.00 0.40 -0.75 4.56 4.23 3hizB1 TYR 470 HB2 -0.14 0.15 0.03 -0.04 3.06 3.07 3hizB1 TYR 470 HB3 -0.35 0.09 0.13 -0.04 2.98 2.81 3hizB1 TYR 470 HD2 -0.37 0.03 -0.17 -0.04 7.15 6.59 3hizB1 TYR 470 HE2 -0.20 -0.03 -0.03 -0.04 6.85 6.55 3hizB1 THR 471 H 0.03 0.60 0.03 -0.55 8.28 8.39 3hizB1 THR 471 HA -0.02 -0.02 0.47 -0.75 4.39 4.07 3hizB1 THR 471 HB 0.05 0.12 0.28 -0.04 4.32 4.74 3hizB1 THR 471 HG23 0.04 -0.02 -0.11 -0.04 1.22 1.08 3hizB1 ARG 472 H 0.02 0.68 -0.08 -0.55 8.46 8.52 3hizB1 ARG 472 HA -0.01 -0.00 0.35 -0.75 4.34 3.93 3hizB1 ARG 472 HB2 0.02 0.15 0.05 -0.04 1.90 2.07 3hizB1 ARG 472 HB3 0.01 0.03 -0.01 -0.04 1.80 1.79 3hizB1 ARG 472 HG2 -0.00 -0.04 0.03 -0.04 1.67 1.62 3hizB1 ARG 472 HG3 0.01 -0.00 0.01 -0.04 1.67 1.64 3hizB1 ARG 472 HD2 0.01 -0.01 -0.02 -0.04 3.22 3.16 3hizB1 ARG 472 HD3 0.01 0.01 -0.04 -0.04 3.22 3.16 3hizB1 THR 473 H -0.00 0.51 -0.19 -0.55 8.28 8.05 3hizB1 THR 473 HA -0.03 -0.02 0.37 -0.75 4.39 3.96 3hizB1 THR 473 HB 0.06 0.15 0.18 -0.04 4.32 4.66 3hizB1 THR 473 HG23 0.02 -0.04 -0.07 -0.04 1.22 1.10 3hizB1 SER 474 H -0.13 0.48 -0.25 -0.55 8.46 8.02 3hizB1 SER 474 HA -0.39 -0.00 0.39 -0.75 4.49 3.73 3hizB1 SER 474 HB2 -0.28 0.18 0.17 -0.04 3.95 3.98 3hizB1 SER 474 HB3 -0.15 0.03 0.15 -0.04 3.93 3.92 3hizB1 GLN 475 H -0.08 0.51 0.03 -0.55 8.47 8.39 3hizB1 GLN 475 HA -0.06 -0.01 0.48 -0.75 4.36 4.03 3hizB1 GLN 475 HB2 -0.03 0.16 0.19 -0.04 2.15 2.43 3hizB1 GLN 475 HB3 -0.03 -0.04 0.01 -0.04 2.02 1.92 3hizB1 GLN 475 HG2 -0.02 -0.04 0.06 -0.04 2.40 2.35 3hizB1 GLN 475 HG3 -0.03 0.03 0.10 -0.04 2.39 2.45 3hizB1 GLN 475 HE21 -0.00 -0.01 -0.01 -0.04 6.97 6.91 3hizB1 GLN 475 HE22 -0.01 -0.02 0.00 -0.04 7.69 7.62 3hizB1 GLU 476 H -0.05 0.64 -0.15 -0.55 8.60 8.49 3hizB1 GLU 476 HA -0.03 -0.03 0.34 -0.75 4.29 3.82 3hizB1 GLU 476 HB2 -0.03 0.28 0.13 -0.04 2.09 2.44 3hizB1 GLU 476 HB3 -0.03 0.04 0.05 -0.04 1.99 2.01 3hizB1 GLU 476 HG2 -0.02 -0.03 0.00 -0.04 2.34 2.26 3hizB1 GLU 476 HG3 -0.02 -0.04 0.05 -0.04 2.34 2.29 3hizB1 ILE 477 H -0.10 0.81 -0.07 -0.55 8.25 8.34 3hizB1 ILE 477 HA -0.06 -0.02 0.51 -0.75 4.18 3.86 3hizB1 ILE 477 HB -0.19 0.19 0.23 -0.04 1.89 2.08 3hizB1 ILE 477 HG12 -0.07 -0.11 -0.03 -0.04 1.49 1.24 3hizB1 ILE 477 HG13 -0.09 0.12 0.03 -0.04 1.21 1.22 3hizB1 ILE 477 HG23 -0.12 -0.04 -0.12 -0.04 0.93 0.62 3hizB1 ILE 477 HD13 -0.21 0.00 -0.08 -0.04 0.88 0.55 3hizB1 GLN 478 H -0.09 0.59 -0.08 -0.55 8.47 8.35 3hizB1 GLN 478 HA -0.06 -0.04 0.33 -0.75 4.36 3.83 3hizB1 GLN 478 HB2 -0.09 0.09 0.16 -0.04 2.15 2.28 3hizB1 GLN 478 HB3 -0.06 0.11 0.16 -0.04 2.02 2.20 3hizB1 GLN 478 HG2 -0.05 0.00 0.03 -0.04 2.40 2.34 3hizB1 GLN 478 HG3 -0.04 -0.02 -0.02 -0.04 2.39 2.28 3hizB1 GLN 478 HE21 -0.05 -0.02 0.02 -0.04 6.97 6.87 3hizB1 GLN 478 HE22 -0.07 0.05 0.03 -0.04 7.69 7.65 3hizB1 MET 479 H -0.04 0.56 -0.20 -0.55 8.47 8.25 3hizB1 MET 479 HA -0.02 0.00 0.52 -0.75 4.52 4.26 3hizB1 MET 479 HB2 -0.02 0.23 0.20 -0.04 2.15 2.51 3hizB1 MET 479 HB3 -0.02 -0.05 0.01 -0.04 2.03 1.93 3hizB1 MET 479 HG2 -0.02 -0.05 0.03 -0.04 2.63 2.55 3hizB1 MET 479 HG3 -0.03 0.06 0.03 -0.04 2.56 2.59 3hizB1 MET 479 HE3 -0.01 -0.01 -0.01 -0.04 2.10 2.03 3hizB1 LYS 480 H -0.02 0.52 -0.03 -0.55 8.42 8.34 3hizB1 LYS 480 HA 0.02 -0.03 0.43 -0.75 4.32 3.98 3hizB1 LYS 480 HB2 -0.02 0.19 0.27 -0.04 1.87 2.27 3hizB1 LYS 480 HB3 0.01 -0.07 0.08 -0.04 1.79 1.76 3hizB1 LYS 480 HG2 0.01 -0.06 0.08 -0.04 1.46 1.45 3hizB1 LYS 480 HG3 -0.01 0.15 0.13 -0.04 1.46 1.70 3hizB1 LYS 480 HD2 -0.01 -0.01 0.04 -0.04 1.69 1.67 3hizB1 LYS 480 HD3 0.00 -0.04 -0.03 -0.04 1.68 1.57 3hizB1 LYS 480 HE2 -0.00 0.04 -0.07 -0.04 2.99 2.92 3hizB1 LYS 480 HE3 0.01 -0.03 -0.02 -0.04 2.99 2.91 3hizB1 ARG 481 H -0.02 0.62 -0.12 -0.55 8.46 8.39 3hizB1 ARG 481 HA -0.00 -0.01 0.50 -0.75 4.34 4.08 3hizB1 ARG 481 HB2 -0.03 0.17 0.17 -0.04 1.90 2.18 3hizB1 ARG 481 HB3 -0.02 -0.06 0.07 -0.04 1.80 1.75 3hizB1 ARG 481 HG2 -0.03 -0.06 0.02 -0.04 1.67 1.55 3hizB1 ARG 481 HG3 -0.05 0.12 -0.19 -0.04 1.67 1.51 3hizB1 ARG 481 HD2 -0.06 -0.01 -0.05 -0.04 3.22 3.05 3hizB1 ARG 481 HD3 -0.04 0.01 0.01 -0.04 3.22 3.15 3hizB1 THR 482 H -0.01 0.58 -0.10 -0.55 8.28 8.19 3hizB1 THR 482 HA -0.01 -0.00 0.37 -0.75 4.39 4.00 3hizB1 THR 482 HB -0.02 -0.07 0.12 -0.04 4.32 4.31 3hizB1 THR 482 HG23 -0.02 0.02 0.06 -0.04 1.22 1.24 3hizB1 ALA 483 H 0.00 0.44 -0.22 -0.55 8.40 8.07 3hizB1 ALA 483 HA -0.06 0.05 0.66 -0.75 4.34 4.23 3hizB1 ALA 483 HB3 -0.01 0.03 0.09 -0.04 1.41 1.48 3hizB1 ILE 484 H 0.08 0.64 0.02 -0.55 8.25 8.44 3hizB1 ILE 484 HA 0.29 -0.02 0.57 -0.75 4.18 4.27 3hizB1 ILE 484 HB 0.05 0.24 0.27 -0.04 1.89 2.40 3hizB1 ILE 484 HG12 0.07 -0.05 0.08 -0.04 1.49 1.54 3hizB1 ILE 484 HG13 0.10 0.12 0.14 -0.04 1.21 1.52 3hizB1 ILE 484 HG23 0.04 -0.03 -0.07 -0.04 0.93 0.83 3hizB1 ILE 484 HD13 0.02 -0.01 0.00 -0.04 0.88 0.84 3hizB1 GLU 485 H 0.03 0.48 -0.17 -0.55 8.60 8.40 3hizB1 GLU 485 HA 0.03 -0.02 0.41 -0.75 4.29 3.96 3hizB1 GLU 485 HB2 0.00 0.17 0.15 -0.04 2.09 2.38 3hizB1 GLU 485 HB3 0.01 -0.03 -0.00 -0.04 1.99 1.93 3hizB1 GLU 485 HG2 0.01 -0.05 0.05 -0.04 2.34 2.31 3hizB1 GLU 485 HG3 0.01 0.03 0.07 -0.04 2.34 2.42 3hizB1 ALA 486 H -0.01 0.34 -0.33 -0.55 8.40 7.85 3hizB1 ALA 486 HA -0.02 0.01 0.43 -0.75 4.34 4.01 3hizB1 ALA 486 HB3 -0.11 0.04 0.14 -0.04 1.41 1.44 3hizB1 PHE 487 H 0.09 0.53 -0.14 -0.55 8.34 8.27 3hizB1 PHE 487 HA 0.02 0.00 0.50 -0.75 4.62 4.39 3hizB1 PHE 487 HB2 -0.00 0.16 0.31 -0.04 3.15 3.58 3hizB1 PHE 487 HB3 -0.00 -0.05 0.05 -0.04 3.06 3.01 3hizB1 PHE 487 HD2 -0.00 -0.04 -0.01 -0.04 7.28 7.18 3hizB1 PHE 487 HE2 -0.01 -0.02 -0.04 -0.04 7.38 7.27 3hizB1 PHE 487 HZ -0.01 -0.00 -0.09 -0.04 7.32 7.17 3hizB1 ASN 488 H 0.15 0.58 0.08 -0.55 8.53 8.79 3hizB1 ASN 488 HA 0.08 -0.01 0.41 -0.75 4.76 4.48 3hizB1 ASN 488 HB2 0.05 0.10 0.06 -0.04 2.88 3.05 3hizB1 ASN 488 HB3 0.04 -0.04 0.06 -0.04 2.79 2.81 3hizB1 ASN 488 HD21 0.04 -0.07 -0.13 -0.04 7.03 6.83 3hizB1 ASN 488 HD22 0.04 0.03 0.05 -0.04 7.74 7.83 3hizB1 GLU 489 H 0.06 0.39 -0.45 -0.55 8.60 8.06 3hizB1 GLU 489 HA 0.04 -0.01 0.30 -0.75 4.29 3.87 3hizB1 GLU 489 HB2 0.02 0.11 0.12 -0.04 2.09 2.31 3hizB1 GLU 489 HB3 0.02 0.17 0.10 -0.04 1.99 2.24 3hizB1 GLU 489 HG2 0.00 -0.01 -0.00 -0.04 2.34 2.29 3hizB1 GLU 489 HG3 0.01 -0.02 -0.08 -0.04 2.34 2.21 3hizB1 THR 490 H 0.08 0.46 -0.12 -0.55 8.28 8.15 3hizB1 THR 490 HA 0.09 0.02 0.58 -0.75 4.39 4.33 3hizB1 THR 490 HB 0.18 0.08 0.22 -0.04 4.32 4.76 3hizB1 THR 490 HG23 0.27 -0.03 0.01 -0.04 1.22 1.42 3hizB1 ILE 491 H 0.15 0.83 0.03 -0.55 8.25 8.71 3hizB1 ILE 491 HA 0.15 -0.07 0.38 -0.75 4.18 3.89 3hizB1 ILE 491 HB 0.09 0.11 0.21 -0.04 1.89 2.25 3hizB1 ILE 491 HG12 0.02 -0.04 0.00 -0.04 1.49 1.43 3hizB1 ILE 491 HG13 0.07 -0.05 -0.01 -0.04 1.21 1.18 3hizB1 ILE 491 HG23 0.04 -0.02 -0.08 -0.04 0.93 0.84 3hizB1 ILE 491 HD13 0.01 0.00 -0.24 -0.04 0.88 0.62 3hizB1 LYS 492 H 0.07 0.67 -0.18 -0.55 8.42 8.42 3hizB1 LYS 492 HA 0.05 -0.04 0.40 -0.75 4.32 3.98 3hizB1 LYS 492 HB2 0.03 0.13 0.10 -0.04 1.87 2.09 3hizB1 LYS 492 HB3 0.02 -0.06 0.09 -0.04 1.79 1.80 3hizB1 LYS 492 HG2 0.03 -0.07 0.02 -0.04 1.46 1.40 3hizB1 LYS 492 HG3 0.04 0.17 -0.00 -0.04 1.46 1.63 3hizB1 LYS 492 HD2 0.02 -0.01 0.00 -0.04 1.69 1.66 3hizB1 LYS 492 HD3 0.02 -0.04 -0.01 -0.04 1.68 1.61 3hizB1 LYS 492 HE2 0.03 -0.03 -0.12 -0.04 2.99 2.82 3hizB1 LYS 492 HE3 0.02 0.03 -0.09 -0.04 2.99 2.91 3hizB1 ILE 493 H 0.08 0.59 -0.44 -0.55 8.25 7.93 3hizB1 ILE 493 HA -0.03 0.09 0.66 -0.75 4.18 4.15 3hizB1 ILE 493 HB -0.08 0.11 0.22 -0.04 1.89 2.10 3hizB1 ILE 493 HG12 -0.03 -0.05 -0.01 -0.04 1.49 1.35 3hizB1 ILE 493 HG13 -0.01 0.33 0.15 -0.04 1.21 1.65 3hizB1 ILE 493 HG23 -0.22 -0.02 -0.12 -0.04 0.93 0.53 3hizB1 ILE 493 HD13 -0.06 -0.03 0.01 -0.04 0.88 0.76 3hizB1 PHE 494 H 0.22 0.42 0.11 -0.55 8.34 8.54 3hizB1 PHE 494 HA 0.00 0.05 0.45 -0.75 4.62 4.37 3hizB1 PHE 494 HB2 0.01 0.08 0.16 -0.04 3.15 3.36 3hizB1 PHE 494 HB3 0.01 -0.01 -0.00 -0.04 3.06 3.01 3hizB1 PHE 494 HD2 0.01 0.07 0.01 -0.04 7.28 7.32 3hizB1 PHE 494 HE2 0.01 -0.00 -0.01 -0.04 7.38 7.33 3hizB1 PHE 494 HZ 0.00 0.00 -0.02 -0.04 7.32 7.27 3hizB1 GLU 495 H 0.15 0.56 -0.07 -0.55 8.60 8.69 3hizB1 GLU 495 HA 0.09 0.00 0.51 -0.75 4.29 4.13 3hizB1 GLU 495 HB2 0.06 0.09 0.11 -0.04 2.09 2.31 3hizB1 GLU 495 HB3 0.05 -0.04 0.01 -0.04 1.99 1.97 3hizB1 GLU 495 HG2 0.05 -0.07 0.06 -0.04 2.34 2.33 3hizB1 GLU 495 HG3 0.08 0.21 0.12 -0.04 2.34 2.70 3hizB1 GLU 496 H 0.03 0.43 -0.26 -0.55 8.60 8.25 3hizB1 GLU 496 HA 0.02 -0.07 0.45 -0.75 4.29 3.93 3hizB1 GLU 496 HB2 -0.00 0.28 0.27 -0.04 2.09 2.59 3hizB1 GLU 496 HB3 -0.02 -0.03 0.05 -0.04 1.99 1.95 3hizB1 GLU 496 HG2 0.00 -0.09 0.11 -0.04 2.34 2.32 3hizB1 GLU 496 HG3 0.01 -0.00 0.10 -0.04 2.34 2.41 3hizB1 GLN 497 H 0.02 0.27 -0.70 -0.55 8.47 7.51 3hizB1 GLN 497 HA -0.05 0.04 0.61 -0.75 4.36 4.20 3hizB1 GLN 497 HB2 -0.10 0.03 0.09 -0.04 2.15 2.13 3hizB1 GLN 497 HB3 0.04 0.22 0.19 -0.04 2.02 2.43 3hizB1 GLN 497 HG2 -0.00 -0.04 -0.01 -0.04 2.40 2.30 3hizB1 GLN 497 HG3 -0.00 -0.03 -0.07 -0.04 2.39 2.25 3hizB1 GLN 497 HE21 -0.08 -0.00 -0.01 -0.04 6.97 6.83 3hizB1 GLN 497 HE22 -0.04 -0.02 -0.02 -0.04 7.69 7.56 3hizB1 CYS 498 H 0.06 0.52 -0.01 -0.55 8.50 8.53 3hizB1 CYS 498 HA 0.08 0.02 0.56 -0.75 4.58 4.49 3hizB1 CYS 498 HB2 0.07 0.16 0.24 -0.04 2.97 3.40 3hizB1 CYS 498 HB3 0.11 -0.09 0.06 -0.04 2.97 3.01 3hizB1 GLN 499 H 0.03 0.35 -0.03 -0.55 8.47 8.27 3hizB1 GLN 499 HA 0.02 -0.05 0.51 -0.75 4.36 4.08 3hizB1 GLN 499 HB2 0.02 0.07 0.17 -0.04 2.15 2.37 3hizB1 GLN 499 HB3 0.02 0.05 -0.01 -0.04 2.02 2.04 3hizB1 GLN 499 HG2 0.02 0.02 0.04 -0.04 2.40 2.44 3hizB1 GLN 499 HG3 0.03 -0.03 0.06 -0.04 2.39 2.40 3hizB1 GLN 499 HE21 0.04 -0.02 -0.01 -0.04 6.97 6.94 3hizB1 GLN 499 HE22 0.03 0.11 0.02 -0.04 7.69 7.81 3hizB1 THR 500 H -0.02 0.38 -0.35 -0.55 8.28 7.74 3hizB1 THR 500 HA -0.05 -0.01 0.39 -0.75 4.39 3.96 3hizB1 THR 500 HB -0.14 0.08 0.06 -0.04 4.32 4.27 3hizB1 THR 500 HG23 -0.34 -0.03 0.09 -0.04 1.22 0.89 3hizB1 GLN 501 H -0.01 0.29 -0.74 -0.55 8.47 7.46 3hizB1 GLN 501 HA -0.03 0.20 1.07 -0.75 4.36 4.85 3hizB1 GLN 501 HB2 -0.03 -0.11 0.04 -0.04 2.15 2.02 3hizB1 GLN 501 HB3 -0.01 0.13 0.01 -0.04 2.02 2.10 3hizB1 GLN 501 HG2 0.05 -0.04 0.13 -0.04 2.40 2.50 3hizB1 GLN 501 HG3 -0.06 0.01 0.04 -0.04 2.39 2.34 3hizB1 GLN 501 HE21 0.13 -0.10 -0.10 -0.04 6.97 6.85 3hizB1 GLN 501 HE22 0.08 0.07 -0.08 -0.04 7.69 7.72 3hizB1 GLU 502 H -0.02 0.55 0.20 -0.55 8.60 8.78 3hizB1 GLU 502 HA -0.06 -0.02 0.51 -0.75 4.29 3.96 3hizB1 GLU 502 HB2 -0.01 0.09 0.20 -0.04 2.09 2.33 3hizB1 GLU 502 HB3 -0.01 -0.05 0.02 -0.04 1.99 1.92 3hizB1 GLU 502 HG2 -0.05 -0.01 0.03 -0.04 2.34 2.27 3hizB1 GLU 502 HG3 -0.13 -0.04 0.05 -0.04 2.34 2.19 3hizB1 ARG 503 H 0.05 0.27 0.07 -0.55 8.46 8.31 3hizB1 ARG 503 HA 0.08 -0.08 0.63 -0.75 4.34 4.21 3hizB1 ARG 503 HB2 0.09 0.01 0.16 -0.04 1.90 2.11 3hizB1 ARG 503 HB3 0.22 0.14 0.01 -0.04 1.80 2.13 3hizB1 ARG 503 HG2 0.04 -0.07 0.08 -0.04 1.67 1.68 3hizB1 ARG 503 HG3 0.07 0.02 0.02 -0.04 1.67 1.74 3hizB1 ARG 503 HD2 0.11 0.04 -0.06 -0.04 3.22 3.27 3hizB1 ARG 503 HD3 0.01 0.04 -0.16 -0.04 3.22 3.07 3hizB1 TYR 504 H 0.07 0.02 0.08 -0.55 8.29 7.91 3hizB1 TYR 504 HA -0.01 -0.03 0.34 -0.75 4.56 4.11 3hizB1 TYR 504 HB2 -0.06 0.65 0.54 -0.04 3.06 4.14 3hizB1 TYR 504 HB3 -0.15 -0.08 0.09 -0.04 2.98 2.80 3hizB1 TYR 504 HD2 -0.06 -0.03 -0.27 -0.04 7.15 6.75 3hizB1 TYR 504 HE2 -0.01 -0.03 -0.02 -0.04 6.85 6.75 3hizB1 SER 505 H 0.08 0.47 -0.51 -0.55 8.46 7.95 3hizB1 SER 505 HA 0.03 0.14 0.96 -0.75 4.49 4.87 3hizB1 SER 505 HB2 -0.04 -0.13 0.08 -0.04 3.95 3.83 3hizB1 SER 505 HB3 -0.04 0.09 -0.05 -0.04 3.93 3.89 3hizB1 LYS 506 H 0.07 0.76 0.31 -0.55 8.42 9.01 3hizB1 LYS 506 HA 0.04 0.09 0.73 -0.75 4.32 4.43 3hizB1 LYS 506 HB2 0.03 0.42 0.15 -0.04 1.87 2.43 3hizB1 LYS 506 HB3 0.04 -0.04 -0.02 -0.04 1.79 1.73 3hizB1 LYS 506 HG2 0.01 -0.01 0.05 -0.04 1.46 1.47 3hizB1 LYS 506 HG3 -0.00 -0.00 0.10 -0.04 1.46 1.51 3hizB1 LYS 506 HD2 -0.02 -0.02 0.00 -0.04 1.69 1.61 3hizB1 LYS 506 HD3 0.01 -0.01 -0.05 -0.04 1.68 1.58 3hizB1 LYS 506 HE2 -0.02 0.00 0.01 -0.04 2.99 2.95 3hizB1 LYS 506 HE3 -0.01 0.00 -0.00 -0.04 2.99 2.94 3hizB1 GLU 507 H 0.17 0.11 -0.14 -0.55 8.60 8.20 3hizB1 GLU 507 HA 0.04 0.20 0.75 -0.75 4.29 4.52 3hizB1 GLU 507 HB2 0.15 -0.04 0.07 -0.04 2.09 2.23 3hizB1 GLU 507 HB3 -0.03 0.06 0.19 -0.04 1.99 2.17 3hizB1 GLU 507 HG2 0.03 -0.04 -0.05 -0.04 2.34 2.24 3hizB1 GLU 507 HG3 0.00 0.04 0.03 -0.04 2.34 2.37 3hizB1 TYR 508 H 0.24 0.02 -0.75 -0.55 8.29 7.25 3hizB1 TYR 508 HA 0.16 0.06 0.68 -0.75 4.56 4.71 3hizB1 TYR 508 HB2 0.10 0.11 0.03 -0.04 3.06 3.26 3hizB1 TYR 508 HB3 0.36 -0.04 0.12 -0.04 2.98 3.38 3hizB1 TYR 508 HD2 0.26 -0.25 -0.36 -0.04 7.15 6.77 3hizB1 TYR 508 HE2 0.02 -0.06 0.00 -0.04 6.85 6.77 3hizB1 ILE 509 H 0.15 0.16 -0.02 -0.55 8.25 7.99 3hizB1 ILE 509 HA 0.09 0.06 0.62 -0.75 4.18 4.20 3hizB1 ILE 509 HB 0.04 0.28 0.27 -0.04 1.89 2.44 3hizB1 ILE 509 HG12 0.03 -0.02 0.15 -0.04 1.49 1.61 3hizB1 ILE 509 HG13 0.02 -0.04 0.15 -0.04 1.21 1.30 3hizB1 ILE 509 HG23 0.04 0.05 0.02 -0.04 0.93 1.00 3hizB1 ILE 509 HD13 -0.01 0.00 0.05 -0.04 0.88 0.88 3hizB1 GLU 510 H 0.10 -0.18 -0.58 -0.55 8.60 7.40 3hizB1 GLU 510 HA 0.04 0.23 0.79 -0.75 4.29 4.60 3hizB1 GLU 510 HB2 0.01 -0.01 -0.04 -0.04 2.09 2.01 3hizB1 GLU 510 HB3 0.01 0.04 -0.03 -0.04 1.99 1.97 3hizB1 GLU 510 HG2 0.02 0.03 -0.04 -0.04 2.34 2.30 3hizB1 GLU 510 HG3 0.03 -0.02 -0.40 -0.04 2.34 1.91 3hizB1 LYS 511 H 0.05 -0.05 -0.17 -0.55 8.42 7.69 3hizB1 LYS 511 HA -0.07 0.14 0.47 -0.75 4.32 4.10 3hizB1 LYS 511 HB2 -0.16 0.06 0.16 -0.04 1.87 1.88 3hizB1 LYS 511 HB3 -0.19 0.05 0.07 -0.04 1.79 1.68 3hizB1 LYS 511 HG2 -0.15 -0.01 0.08 -0.04 1.46 1.33 3hizB1 LYS 511 HG3 -0.23 0.05 0.06 -0.04 1.46 1.30 3hizB1 LYS 511 HD2 -0.24 0.02 0.04 -0.04 1.69 1.46 3hizB1 LYS 511 HD3 -0.35 0.02 0.04 -0.04 1.68 1.35 3hizB1 LYS 511 HE2 -0.31 -0.02 -0.07 -0.04 2.99 2.54 3hizB1 LYS 511 HE3 -0.17 -0.01 0.02 -0.04 2.99 2.78 3hizB1 PHE 512 H 0.34 0.44 0.02 -0.55 8.34 8.58 3hizB1 PHE 512 HA 0.02 0.11 0.55 -0.75 4.62 4.55 3hizB1 PHE 512 HB2 0.05 0.16 0.10 -0.04 3.15 3.43 3hizB1 PHE 512 HB3 0.04 -0.06 0.07 -0.04 3.06 3.06 3hizB1 PHE 512 HD2 0.10 0.12 0.16 -0.04 7.28 7.61 3hizB1 PHE 512 HE2 0.23 0.02 0.04 -0.04 7.38 7.63 3hizB1 PHE 512 HZ 0.10 0.02 0.02 -0.04 7.32 7.42 3hizB1 LYS 513 H 0.12 0.06 -0.87 -0.55 8.42 7.18 3hizB1 LYS 513 HA 0.08 -0.02 0.34 -0.75 4.32 3.96 3hizB1 LYS 513 HB2 0.06 -0.07 -0.02 -0.04 1.87 1.79 3hizB1 LYS 513 HB3 0.03 0.04 -0.08 -0.04 1.79 1.74 3hizB1 LYS 513 HG2 0.04 -0.08 0.08 -0.04 1.46 1.46 3hizB1 LYS 513 HG3 0.05 0.10 0.07 -0.04 1.46 1.64 3hizB1 LYS 513 HD2 0.03 0.07 0.13 -0.04 1.69 1.88 3hizB1 LYS 513 HD3 0.02 -0.01 0.04 -0.04 1.68 1.68 3hizB1 LYS 513 HE2 0.02 -0.04 0.04 -0.04 2.99 2.97 3hizB1 LYS 513 HE3 0.03 -0.00 0.05 -0.04 2.99 3.03 3hizB1 ARG 514 H 0.01 0.19 -0.52 -0.55 8.46 7.59 3hizB1 ARG 514 HA 0.01 0.19 0.82 -0.75 4.34 4.61 3hizB1 ARG 514 HB2 -0.03 0.07 0.01 -0.04 1.90 1.91 3hizB1 ARG 514 HB3 -0.01 -0.02 0.05 -0.04 1.80 1.78 3hizB1 ARG 514 HG2 -0.00 -0.01 -0.11 -0.04 1.67 1.51 3hizB1 ARG 514 HG3 0.01 -0.03 -0.22 -0.04 1.67 1.38 3hizB1 ARG 514 HD2 -0.03 0.01 0.00 -0.04 3.22 3.16 3hizB1 ARG 514 HD3 -0.02 -0.04 -0.03 -0.04 3.22 3.09 3hizB1 GLU 515 H -0.03 0.17 -0.07 -0.55 8.60 8.12 3hizB1 GLU 515 HA -0.05 0.08 0.25 -0.75 4.29 3.81 3hizB1 GLU 515 HB2 -0.08 0.07 0.15 -0.04 2.09 2.18 3hizB1 GLU 515 HB3 -0.08 -0.01 0.21 -0.04 1.99 2.07 3hizB1 GLU 515 HG2 -0.17 0.14 0.09 -0.04 2.34 2.36 3hizB1 GLU 515 HG3 -0.34 -0.04 0.02 -0.04 2.34 1.94 3hizB1 GLY 516 H -0.00 0.40 -1.01 -0.55 8.43 7.28 3hizB1 GLY 516 HA2 0.01 0.02 0.31 -0.51 4.01 3.84 3hizB1 GLY 516 HA3 0.00 0.11 0.60 -0.51 4.01 4.20 3hizB1 ASN 517 H 0.02 0.10 -1.04 -0.55 8.53 7.06 3hizB1 ASN 517 HA 0.04 0.10 0.80 -0.75 4.76 4.95 3hizB1 ASN 517 HB2 0.03 0.03 -0.14 -0.04 2.88 2.76 3hizB1 ASN 517 HB3 0.06 -0.01 0.14 -0.04 2.79 2.94 3hizB1 ASN 517 HD21 0.03 -0.04 -0.04 -0.04 7.03 6.94 3hizB1 ASN 517 HD22 0.03 0.10 0.02 -0.04 7.74 7.84 3hizB1 GLU 518 H 0.06 0.14 -0.10 -0.55 8.60 8.15 3hizB1 GLU 518 HA 0.14 0.29 0.60 -0.75 4.29 4.56 3hizB1 GLU 518 HB2 0.05 -0.03 0.19 -0.04 2.09 2.25 3hizB1 GLU 518 HB3 0.06 -0.07 0.12 -0.04 1.99 2.06 3hizB1 GLU 518 HG2 0.07 0.15 -0.03 -0.04 2.34 2.49 3hizB1 GLU 518 HG3 0.04 0.00 -0.05 -0.04 2.34 2.29 3hizB1 LYS 519 H 0.04 0.19 0.07 -0.55 8.42 8.17 3hizB1 LYS 519 HA 0.02 0.03 0.37 -0.75 4.32 3.99 3hizB1 LYS 519 HB2 0.04 0.16 -0.33 -0.04 1.87 1.70 3hizB1 LYS 519 HB3 0.02 0.04 -0.01 -0.04 1.79 1.79 3hizB1 LYS 519 HG2 0.02 0.02 0.02 -0.04 1.46 1.48 3hizB1 LYS 519 HG3 0.03 -0.09 -0.07 -0.04 1.46 1.28 3hizB1 LYS 519 HD2 0.03 0.04 -0.10 -0.04 1.69 1.61 3hizB1 LYS 519 HD3 0.02 0.02 -0.04 -0.04 1.68 1.64 3hizB1 LYS 519 HE2 0.02 -0.00 -0.01 -0.04 2.99 2.96 3hizB1 LYS 519 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.95 3hizB1 GLU 520 H 0.05 1.35 0.18 -0.55 8.60 9.64 3hizB1 GLU 520 HA -0.03 0.08 0.59 -0.75 4.29 4.19 3hizB1 GLU 520 HB2 0.06 0.08 0.14 -0.04 2.09 2.33 3hizB1 GLU 520 HB3 0.01 0.06 0.09 -0.04 1.99 2.12 3hizB1 GLU 520 HG2 -0.47 0.03 -0.04 -0.04 2.34 1.81 3hizB1 GLU 520 HG3 -0.24 -0.08 -0.13 -0.04 2.34 1.85 3hizB1 ILE 521 H -0.02 0.12 -0.36 -0.55 8.25 7.44 3hizB1 ILE 521 HA -0.13 0.13 0.28 -0.75 4.18 3.71 3hizB1 ILE 521 HB 0.01 0.02 -0.10 -0.04 1.89 1.78 3hizB1 ILE 521 HG12 0.05 0.07 -0.07 -0.04 1.49 1.51 3hizB1 ILE 521 HG13 0.04 -0.16 -0.13 -0.04 1.21 0.92 3hizB1 ILE 521 HG23 -0.01 0.04 0.08 -0.04 0.93 1.00 3hizB1 ILE 521 HD13 0.09 0.07 -0.22 -0.04 0.88 0.78 3hizB1 GLN 522 H -0.01 0.23 -0.75 -0.55 8.47 7.39 3hizB1 GLN 522 HA 0.02 0.14 0.68 -0.75 4.36 4.45 3hizB1 GLN 522 HB2 0.01 0.18 0.04 -0.04 2.15 2.34 3hizB1 GLN 522 HB3 0.02 0.04 0.05 -0.04 2.02 2.09 3hizB1 GLN 522 HG2 0.02 0.07 -0.01 -0.04 2.40 2.43 3hizB1 GLN 522 HG3 0.02 -0.07 -0.23 -0.04 2.39 2.06 3hizB1 GLN 522 HE21 0.03 -0.08 0.08 -0.04 6.97 6.95 3hizB1 GLN 522 HE22 0.03 0.05 -0.04 -0.04 7.69 7.68 3hizB1 ARG 523 H -0.01 0.28 -0.10 -0.55 8.46 8.08 3hizB1 ARG 523 HA 0.01 0.10 0.71 -0.75 4.34 4.41 3hizB1 ARG 523 HB2 -0.03 0.08 0.06 -0.04 1.90 1.97 3hizB1 ARG 523 HB3 -0.05 -0.00 0.17 -0.04 1.80 1.88 3hizB1 ARG 523 HG2 -0.01 0.11 0.20 -0.04 1.67 1.92 3hizB1 ARG 523 HG3 -0.02 0.01 0.08 -0.04 1.67 1.69 3hizB1 ARG 523 HD2 -0.03 -0.01 0.03 -0.04 3.22 3.16 3hizB1 ARG 523 HD3 -0.01 -0.04 -0.06 -0.04 3.22 3.07 3hizB1 ILE 524 H -0.01 0.06 -0.60 -0.55 8.25 7.14 3hizB1 ILE 524 HA -0.01 0.16 0.72 -0.75 4.18 4.30 3hizB1 ILE 524 HB -0.06 0.08 0.05 -0.04 1.89 1.92 3hizB1 ILE 524 HG12 -0.09 0.01 0.01 -0.04 1.49 1.37 3hizB1 ILE 524 HG13 -0.12 0.11 -0.08 -0.04 1.21 1.07 3hizB1 ILE 524 HG23 -0.04 -0.00 -0.16 -0.04 0.93 0.69 3hizB1 ILE 524 HD13 -0.26 -0.02 -0.07 -0.04 0.88 0.49 3hizB1 MET 525 H 0.04 0.26 -0.07 -0.55 8.47 8.14 3hizB1 MET 525 HA 0.12 0.04 0.40 -0.75 4.52 4.33 3hizB1 MET 525 HB2 0.07 0.13 0.13 -0.04 2.15 2.43 3hizB1 MET 525 HB3 0.10 -0.01 0.04 -0.04 2.03 2.12 3hizB1 MET 525 HG2 0.03 0.20 0.19 -0.04 2.63 3.01 3hizB1 MET 525 HG3 0.05 0.01 0.07 -0.04 2.56 2.65 3hizB1 MET 525 HE3 -0.03 0.01 0.00 -0.04 2.10 2.05 3hizB1 HIS 526 H 0.15 0.20 -0.50 -0.55 8.41 7.71 3hizB1 HIS 526 HA 0.01 0.05 0.41 -0.75 4.63 4.34 3hizB1 HIS 526 HB2 0.01 0.05 0.07 -0.04 3.26 3.36 3hizB1 HIS 526 HB3 0.01 0.14 -0.05 -0.04 3.20 3.25 3hizB1 HIS 526 HD2 0.00 0.01 -0.25 -0.04 6.97 6.69 3hizB1 HIS 526 HE1 -0.00 0.01 -0.01 -0.04 7.75 7.71 3hizB1 ASN 527 H 0.14 0.36 -0.33 -0.55 8.53 8.14 3hizB1 ASN 527 HA 0.10 0.03 0.45 -0.75 4.76 4.59 3hizB1 ASN 527 HB2 0.07 0.02 0.13 -0.04 2.88 3.06 3hizB1 ASN 527 HB3 0.07 0.18 0.12 -0.04 2.79 3.13 3hizB1 ASN 527 HD21 0.04 0.01 0.01 -0.04 7.03 7.05 3hizB1 ASN 527 HD22 0.06 -0.00 0.04 -0.04 7.74 7.80 3hizB1 TYR 528 H 0.17 0.31 -0.17 -0.55 8.29 8.04 3hizB1 TYR 528 HA 0.00 0.04 0.54 -0.75 4.56 4.39 3hizB1 TYR 528 HB2 0.00 0.02 0.07 -0.04 3.06 3.10 3hizB1 TYR 528 HB3 -0.00 0.12 0.15 -0.04 2.98 3.21 3hizB1 TYR 528 HD2 0.00 0.01 0.02 -0.04 7.15 7.14 3hizB1 TYR 528 HE2 0.00 0.00 -0.00 -0.04 6.85 6.81 3hizB1 ASP 529 H -0.02 0.52 -0.20 -0.55 8.40 8.15 3hizB1 ASP 529 HA -0.26 0.02 0.45 -0.75 4.63 4.08 3hizB1 ASP 529 HB2 -0.20 0.16 0.20 -0.04 2.71 2.83 3hizB1 ASP 529 HB3 -0.17 -0.04 0.01 -0.04 2.70 2.46 3hizB1 LYS 530 H -0.13 0.47 -0.10 -0.55 8.42 8.11 3hizB1 LYS 530 HA -0.11 0.05 0.58 -0.75 4.32 4.09 3hizB1 LYS 530 HB2 -0.04 0.11 0.16 -0.04 1.87 2.06 3hizB1 LYS 530 HB3 -0.02 -0.01 -0.05 -0.04 1.79 1.68 3hizB1 LYS 530 HG2 -0.08 -0.03 0.04 -0.04 1.46 1.35 3hizB1 LYS 530 HG3 -0.15 0.03 0.02 -0.04 1.46 1.32 3hizB1 LYS 530 HD2 0.05 0.02 -0.01 -0.04 1.69 1.70 3hizB1 LYS 530 HD3 0.00 -0.01 -0.01 -0.04 1.68 1.62 3hizB1 LYS 530 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.93 3hizB1 LYS 530 HE3 0.08 0.00 -0.01 -0.04 2.99 3.02 3hizB1 LEU 531 H -0.03 0.49 -0.17 -0.55 8.37 8.12 3hizB1 LEU 531 HA 0.04 0.02 0.43 -0.75 4.35 4.08 3hizB1 LEU 531 HB2 0.08 0.24 0.21 -0.04 1.64 2.13 3hizB1 LEU 531 HB3 0.06 0.04 0.16 -0.04 1.64 1.85 3hizB1 LEU 531 HG 0.14 -0.02 -0.07 -0.04 1.64 1.65 3hizB1 LEU 531 HD13 0.23 -0.02 0.04 -0.04 0.93 1.14 3hizB1 LEU 531 HD23 0.11 0.01 -0.08 -0.04 0.89 0.88 3hizB1 LYS 532 H -0.22 0.62 -0.08 -0.55 8.42 8.20 3hizB1 LYS 532 HA -0.10 0.01 0.48 -0.75 4.32 3.96 3hizB1 LYS 532 HB2 -0.48 0.08 0.14 -0.04 1.87 1.56 3hizB1 LYS 532 HB3 -0.31 0.07 0.05 -0.04 1.79 1.56 3hizB1 LYS 532 HG2 -0.09 -0.05 0.09 -0.04 1.46 1.37 3hizB1 LYS 532 HG3 -0.17 0.00 0.03 -0.04 1.46 1.27 3hizB1 LYS 532 HD2 -0.11 -0.03 -0.11 -0.04 1.69 1.39 3hizB1 LYS 532 HD3 -0.08 -0.02 -0.00 -0.04 1.68 1.54 3hizB1 LYS 532 HE2 -0.15 -0.01 -0.02 -0.04 2.99 2.78 3hizB1 LYS 532 HE3 -0.20 0.06 -0.06 -0.04 2.99 2.75 3hizB1 SER 533 H -0.15 0.40 -0.30 -0.55 8.46 7.86 3hizB1 SER 533 HA -0.10 0.01 0.55 -0.75 4.49 4.20 3hizB1 SER 533 HB2 -0.11 0.06 0.18 -0.04 3.95 4.03 3hizB1 SER 533 HB3 -0.11 0.02 0.29 -0.04 3.93 4.09 3hizB1 ARG 534 H -0.11 0.52 -0.32 -0.55 8.46 7.99 3hizB1 ARG 534 HA -0.14 -0.00 0.41 -0.75 4.34 3.86 3hizB1 ARG 534 HB2 -0.10 0.11 0.12 -0.04 1.90 1.99 3hizB1 ARG 534 HB3 -0.16 0.13 0.23 -0.04 1.80 1.95 3hizB1 ARG 534 HG2 -0.21 -0.01 -0.01 -0.04 1.67 1.40 3hizB1 ARG 534 HG3 -0.53 -0.06 -0.12 -0.04 1.67 0.92 3hizB1 ARG 534 HD2 -0.12 -0.03 0.05 -0.04 3.22 3.08 3hizB1 ARG 534 HD3 -0.06 0.01 -0.00 -0.04 3.22 3.13 3hizB1 ILE 535 H -0.15 0.55 0.01 -0.55 8.25 8.10 3hizB1 ILE 535 HA -0.24 0.00 0.47 -0.75 4.18 3.66 3hizB1 ILE 535 HB -0.07 0.09 0.15 -0.04 1.89 2.02 3hizB1 ILE 535 HG12 0.04 -0.10 -0.01 -0.04 1.49 1.39 3hizB1 ILE 535 HG13 -0.09 0.13 0.11 -0.04 1.21 1.32 3hizB1 ILE 535 HG23 -0.02 -0.02 -0.08 -0.04 0.93 0.77 3hizB1 ILE 535 HD13 0.06 -0.00 -0.14 -0.04 0.88 0.75 3hizB1 SER 536 H -0.10 0.45 -0.26 -0.55 8.46 8.01 3hizB1 SER 536 HA -0.07 -0.01 0.42 -0.75 4.49 4.08 3hizB1 SER 536 HB2 -0.08 0.19 0.17 -0.04 3.95 4.19 3hizB1 SER 536 HB3 -0.07 -0.02 -0.02 -0.04 3.93 3.78 3hizB1 GLU 537 H -0.10 0.42 -0.19 -0.55 8.60 8.18 3hizB1 GLU 537 HA -0.07 0.00 0.47 -0.75 4.29 3.93 3hizB1 GLU 537 HB2 -0.10 0.17 0.15 -0.04 2.09 2.27 3hizB1 GLU 537 HB3 -0.06 -0.06 0.05 -0.04 1.99 1.87 3hizB1 GLU 537 HG2 -0.06 -0.07 0.07 -0.04 2.34 2.25 3hizB1 GLU 537 HG3 -0.08 0.34 0.20 -0.04 2.34 2.75 3hizB1 ILE 538 H -0.13 0.47 -0.13 -0.55 8.25 7.92 3hizB1 ILE 538 HA -0.02 0.00 0.39 -0.75 4.18 3.80 3hizB1 ILE 538 HB -0.08 0.11 0.12 -0.04 1.89 2.00 3hizB1 ILE 538 HG12 -0.13 -0.06 0.03 -0.04 1.49 1.29 3hizB1 ILE 538 HG13 -0.24 0.43 0.18 -0.04 1.21 1.54 3hizB1 ILE 538 HG23 0.15 -0.02 -0.01 -0.04 0.93 1.01 3hizB1 ILE 538 HD13 -0.64 -0.03 -0.06 -0.04 0.88 0.10 3hizB1 ILE 539 H -0.09 0.54 -0.15 -0.55 8.25 8.00 3hizB1 ILE 539 HA -0.12 0.00 0.51 -0.75 4.18 3.83 3hizB1 ILE 539 HB -0.07 0.14 0.19 -0.04 1.89 2.11 3hizB1 ILE 539 HG12 -0.04 -0.05 0.03 -0.04 1.49 1.39 3hizB1 ILE 539 HG13 -0.05 0.03 0.04 -0.04 1.21 1.19 3hizB1 ILE 539 HG23 -0.06 -0.02 -0.06 -0.04 0.93 0.74 3hizB1 ILE 539 HD13 -0.04 -0.02 -0.12 -0.04 0.88 0.67 3hizB1 ASP 540 H -0.10 0.65 0.00 -0.55 8.40 8.40 3hizB1 ASP 540 HA -0.10 -0.01 0.58 -0.75 4.63 4.34 3hizB1 ASP 540 HB2 -0.08 0.14 0.24 -0.04 2.71 2.97 3hizB1 ASP 540 HB3 -0.07 -0.05 0.04 -0.04 2.70 2.58 3hizB1 SER 541 H -0.15 0.76 -0.01 -0.55 8.46 8.52 3hizB1 SER 541 HA -0.13 -0.01 0.34 -0.75 4.49 3.93 3hizB1 SER 541 HB2 -0.13 0.09 0.18 -0.04 3.95 4.05 3hizB1 SER 541 HB3 -0.08 -0.03 -0.02 -0.04 3.93 3.76 3hizB1 ARG 542 H -0.55 0.41 -0.37 -0.55 8.46 7.40 3hizB1 ARG 542 HA -0.98 0.03 0.56 -0.75 4.34 3.20 3hizB1 ARG 542 HB2 -0.82 -0.01 0.12 -0.04 1.90 1.15 3hizB1 ARG 542 HB3 -0.35 0.16 0.21 -0.04 1.80 1.79 3hizB1 ARG 542 HG2 -0.14 0.00 -0.16 -0.04 1.67 1.33 3hizB1 ARG 542 HG3 -0.13 -0.06 0.07 -0.04 1.67 1.51 3hizB1 ARG 542 HD2 0.01 -0.01 0.03 -0.04 3.22 3.21 3hizB1 ARG 542 HD3 0.06 -0.08 -0.03 -0.04 3.22 3.12 3hizB1 ARG 543 H -0.21 0.64 0.05 -0.55 8.46 8.38 3hizB1 ARG 543 HA -0.09 -0.04 0.46 -0.75 4.34 3.91 3hizB1 ARG 543 HB2 -0.09 0.07 0.19 -0.04 1.90 2.03 3hizB1 ARG 543 HB3 -0.10 0.09 0.27 -0.04 1.80 2.02 3hizB1 ARG 543 HG2 -0.05 -0.01 -0.15 -0.04 1.67 1.41 3hizB1 ARG 543 HG3 -0.05 -0.06 0.07 -0.04 1.67 1.59 3hizB1 ARG 543 HD2 -0.05 0.01 0.01 -0.04 3.22 3.15 3hizB1 ARG 543 HD3 -0.05 0.01 0.01 -0.04 3.22 3.14 3hizB1 ARG 544 H -0.12 0.79 -0.04 -0.55 8.46 8.53 3hizB1 ARG 544 HA -0.05 -0.01 0.29 -0.75 4.34 3.83 3hizB1 ARG 544 HB2 -0.07 0.11 0.05 -0.04 1.90 1.95 3hizB1 ARG 544 HB3 -0.04 -0.02 -0.02 -0.04 1.80 1.68 3hizB1 ARG 544 HG2 -0.04 -0.03 0.01 -0.04 1.67 1.57 3hizB1 ARG 544 HG3 -0.06 0.03 0.03 -0.04 1.67 1.62 3hizB1 ARG 544 HD2 -0.03 0.00 -0.04 -0.04 3.22 3.12 3hizB1 ARG 544 HD3 -0.03 -0.03 -0.03 -0.04 3.22 3.09 3hizB1 LEU 545 H -0.11 0.33 -0.47 -0.55 8.37 7.58 3hizB1 LEU 545 HA -0.00 0.03 0.54 -0.75 4.35 4.17 3hizB1 LEU 545 HB2 0.05 0.06 0.15 -0.04 1.64 1.86 3hizB1 LEU 545 HB3 -0.05 0.20 0.23 -0.04 1.64 1.97 3hizB1 LEU 545 HG 0.05 -0.04 -0.09 -0.04 1.64 1.52 3hizB1 LEU 545 HD13 0.06 -0.03 0.08 -0.04 0.93 1.00 3hizB1 LEU 545 HD23 0.30 -0.01 -0.01 -0.04 0.89 1.13 3hizB1 GLU 546 H -0.07 0.57 -0.01 -0.55 8.60 8.55 3hizB1 GLU 546 HA -0.01 -0.00 0.59 -0.75 4.29 4.11 3hizB1 GLU 546 HB2 -0.05 0.13 0.30 -0.04 2.09 2.42 3hizB1 GLU 546 HB3 -0.02 -0.07 0.11 -0.04 1.99 1.97 3hizB1 GLU 546 HG2 -0.02 -0.06 0.08 -0.04 2.34 2.30 3hizB1 GLU 546 HG3 -0.06 0.28 0.02 -0.04 2.34 2.53 3hizB1 GLU 547 H -0.03 0.70 0.05 -0.55 8.60 8.77 3hizB1 GLU 547 HA -0.01 -0.01 0.56 -0.75 4.29 4.07 3hizB1 GLU 547 HB2 -0.02 -0.02 0.18 -0.04 2.09 2.19 3hizB1 GLU 547 HB3 -0.02 -0.03 0.09 -0.04 1.99 1.99 3hizB1 GLU 547 HG2 -0.03 0.21 0.02 -0.04 2.34 2.50 3hizB1 GLU 547 HG3 -0.02 0.02 -0.04 -0.04 2.34 2.26 3hizB1 ASP 548 H -0.01 0.18 -1.05 -0.55 8.40 6.97 3hizB1 ASP 548 HA -0.01 0.14 0.82 -0.75 4.63 4.83 3hizB1 ASP 548 HB2 -0.00 0.09 0.22 -0.04 2.71 2.97 3hizB1 ASP 548 HB3 0.00 -0.07 -0.00 -0.04 2.70 2.59 3hizB1 LEU 549 H -0.01 0.51 0.17 -0.55 8.37 8.50 3hizB1 LEU 549 HA -0.01 0.07 0.70 -0.75 4.35 4.35 3hizB1 LEU 549 HB2 -0.00 0.07 0.19 -0.04 1.64 1.85 3hizB1 LEU 549 HB3 -0.01 0.13 0.36 -0.04 1.64 2.08 3hizB1 LEU 549 HG -0.02 -0.10 -0.19 -0.04 1.64 1.29 3hizB1 LEU 549 HD13 -0.03 -0.02 0.04 -0.04 0.93 0.89 3hizB1 LEU 549 HD23 -0.01 0.01 0.01 -0.04 0.89 0.86 3hizB1 LYS 550 H -0.01 0.68 0.23 -0.55 8.42 8.77 3hizB1 LYS 550 HA -0.00 0.02 0.38 -0.75 4.32 3.97 3hizB1 LYS 550 HB2 -0.00 -0.00 0.12 -0.04 1.87 1.94 3hizB1 LYS 550 HB3 -0.01 0.12 0.16 -0.04 1.79 2.03 3hizB1 LYS 550 HG2 -0.01 0.01 -0.00 -0.04 1.46 1.42 3hizB1 LYS 550 HG3 -0.00 0.05 -0.29 -0.04 1.46 1.17 3hizB1 LYS 550 HD2 -0.00 -0.04 -0.07 -0.04 1.69 1.55 3hizB1 LYS 550 HD3 -0.00 0.00 -0.01 -0.04 1.68 1.63 3hizB1 LYS 550 HE2 -0.01 0.03 -0.04 -0.04 2.99 2.93 3hizB1 LYS 550 HE3 -0.00 -0.00 -0.07 -0.04 2.99 2.87 3hizB1 LYS 551 H -0.00 0.13 -0.78 -0.55 8.42 7.22 3hizB1 LYS 551 HA 0.01 0.08 0.68 -0.75 4.32 4.33 3hizB1 LYS 551 HB2 0.00 -0.03 0.08 -0.04 1.87 1.89 3hizB1 LYS 551 HB3 -0.00 0.02 -0.03 -0.04 1.79 1.74 3hizB1 LYS 551 HG2 -0.00 0.19 0.07 -0.04 1.46 1.67 3hizB1 LYS 551 HG3 -0.00 0.24 -0.22 -0.04 1.46 1.44 3hizB1 LYS 551 HD2 0.00 -0.05 -0.08 -0.04 1.69 1.52 3hizB1 LYS 551 HD3 0.00 -0.03 0.01 -0.04 1.68 1.62 3hizB1 LYS 551 HE2 -0.00 0.04 0.04 -0.04 2.99 3.03 3hizB1 LYS 551 HE3 0.00 -0.03 -0.02 -0.04 2.99 2.90 3hizB1 GLN 552 H -0.00 0.25 -0.30 -0.55 8.47 7.88 3hizB1 GLN 552 HA 0.01 0.08 0.76 -0.75 4.36 4.45 3hizB1 GLN 552 HB2 -0.01 0.37 0.42 -0.04 2.15 2.89 3hizB1 GLN 552 HB3 -0.02 -0.05 0.13 -0.04 2.02 2.04 3hizB1 GLN 552 HG2 0.00 -0.02 0.11 -0.04 2.40 2.44 3hizB1 GLN 552 HG3 -0.01 0.01 0.03 -0.04 2.39 2.38 3hizB1 GLN 552 HE21 -0.03 0.03 0.01 -0.04 6.97 6.94 3hizB1 GLN 552 HE22 0.00 -0.03 -0.04 -0.04 7.69 7.57 3hizB1 ALA 553 H -0.00 1.08 0.19 -0.55 8.40 9.12 3hizB1 ALA 553 HA 0.00 0.02 0.40 -0.75 4.34 4.00 3hizB1 ALA 553 HB3 0.00 0.01 0.08 -0.04 1.41 1.47 3hizB1 ALA 554 H 0.02 0.46 -0.14 -0.55 8.40 8.20 3hizB1 ALA 554 HA 0.04 -0.01 0.35 -0.75 4.34 3.96 3hizB1 ALA 554 HB3 0.02 0.04 0.10 -0.04 1.41 1.52 3hizB1 GLU 555 H 0.03 0.27 -0.55 -0.55 8.60 7.81 3hizB1 GLU 555 HA 0.02 -0.03 0.37 -0.75 4.29 3.90 3hizB1 GLU 555 HB2 0.03 0.20 0.18 -0.04 2.09 2.45 3hizB1 GLU 555 HB3 0.04 0.02 0.01 -0.04 1.99 2.02 3hizB1 GLU 555 HG2 0.01 -0.01 0.09 -0.04 2.34 2.39 3hizB1 GLU 555 HG3 0.02 0.01 0.08 -0.04 2.34 2.40 3hizB1 TYR 556 H 0.13 0.53 -0.30 -0.55 8.29 8.10 3hizB1 TYR 556 HA -0.05 -0.01 0.44 -0.75 4.56 4.19 3hizB1 TYR 556 HB2 -0.09 -0.00 0.09 -0.04 3.06 3.01 3hizB1 TYR 556 HB3 -0.06 0.30 0.24 -0.04 2.98 3.41 3hizB1 TYR 556 HD2 -0.18 0.02 -0.03 -0.04 7.15 6.92 3hizB1 TYR 556 HE2 -0.64 0.02 -0.03 -0.04 6.85 6.16 3hizB1 ARG 557 H 0.09 0.42 0.01 -0.55 8.46 8.42 3hizB1 ARG 557 HA -0.14 -0.00 0.51 -0.75 4.34 3.95 3hizB1 ARG 557 HB2 0.03 0.17 0.19 -0.04 1.90 2.25 3hizB1 ARG 557 HB3 -0.00 -0.01 -0.04 -0.04 1.80 1.70 3hizB1 ARG 557 HG2 0.01 -0.03 0.08 -0.04 1.67 1.69 3hizB1 ARG 557 HG3 0.07 0.00 0.03 -0.04 1.67 1.74 3hizB1 ARG 557 HD2 0.01 0.01 -0.00 -0.04 3.22 3.20 3hizB1 ARG 557 HD3 0.02 -0.01 0.01 -0.04 3.22 3.20 3hizB1 GLU 558 H -0.02 0.42 -0.34 -0.55 8.60 8.12 3hizB1 GLU 558 HA -0.02 0.02 0.54 -0.75 4.29 4.08 3hizB1 GLU 558 HB2 -0.00 0.04 0.10 -0.04 2.09 2.19 3hizB1 GLU 558 HB3 -0.00 0.16 0.13 -0.04 1.99 2.23 3hizB1 GLU 558 HG2 0.00 0.01 0.01 -0.04 2.34 2.32 3hizB1 GLU 558 HG3 -0.00 -0.02 -0.05 -0.04 2.34 2.22 3hizB1 ILE 559 H -0.04 0.46 0.01 -0.55 8.25 8.13 3hizB1 ILE 559 HA 0.01 -0.00 0.42 -0.75 4.18 3.85 3hizB1 ILE 559 HB -0.04 0.12 0.07 -0.04 1.89 2.00 3hizB1 ILE 559 HG12 0.00 0.10 0.18 -0.04 1.49 1.73 3hizB1 ILE 559 HG13 0.03 -0.02 0.01 -0.04 1.21 1.18 3hizB1 ILE 559 HG23 0.10 -0.04 -0.07 -0.04 0.93 0.88 3hizB1 ILE 559 HD13 0.03 -0.03 -0.04 -0.04 0.88 0.81 3hizB1 ASP 560 H -0.16 0.48 -0.27 -0.55 8.40 7.90 3hizB1 ASP 560 HA 0.02 0.03 0.62 -0.75 4.63 4.56 3hizB1 ASP 560 HB2 -0.31 0.09 0.11 -0.04 2.71 2.56 3hizB1 ASP 560 HB3 -0.10 0.11 0.12 -0.04 2.70 2.80 3hizB1 LYS 561 H -0.05 0.60 -0.02 -0.55 8.42 8.40 3hizB1 LYS 561 HA -0.02 -0.02 0.28 -0.75 4.32 3.80 3hizB1 LYS 561 HB2 -0.02 0.08 0.30 -0.04 1.87 2.19 3hizB1 LYS 561 HB3 -0.01 -0.03 0.02 -0.04 1.79 1.72 3hizB1 LYS 561 HG2 -0.01 -0.04 0.05 -0.04 1.46 1.41 3hizB1 LYS 561 HG3 -0.02 0.03 0.09 -0.04 1.46 1.52 3hizB1 LYS 561 HD2 -0.01 0.00 -0.08 -0.04 1.69 1.56 3hizB1 LYS 561 HD3 -0.01 -0.02 -0.00 -0.04 1.68 1.60 3hizB1 LYS 561 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.93 3hizB1 LYS 561 HE3 -0.00 -0.00 -0.01 -0.04 2.99 2.93 3hizB1 ARG 562 H -0.01 0.52 -0.18 -0.55 8.46 8.24 3hizB1 ARG 562 HA -0.01 0.03 0.36 -0.75 4.34 3.96 3hizB1 ARG 562 HB2 0.01 0.10 0.06 -0.04 1.90 2.03 3hizB1 ARG 562 HB3 0.00 -0.05 0.00 -0.04 1.80 1.72 3hizB1 ARG 562 HG2 -0.00 -0.03 0.02 -0.04 1.67 1.62 3hizB1 ARG 562 HG3 -0.00 0.04 0.05 -0.04 1.67 1.71 3hizB1 ARG 562 HD2 0.00 0.05 -0.07 -0.04 3.22 3.16 3hizB1 ARG 562 HD3 0.01 -0.02 -0.01 -0.04 3.22 3.16 3hizB1 MET 563 H -0.01 0.40 -0.35 -0.55 8.47 7.96 3hizB1 MET 563 HA 0.01 -0.02 0.49 -0.75 4.52 4.24 3hizB1 MET 563 HB2 -0.05 0.22 0.31 -0.04 2.15 2.60 3hizB1 MET 563 HB3 -0.02 -0.06 0.03 -0.04 2.03 1.94 3hizB1 MET 563 HG2 0.17 -0.11 0.09 -0.04 2.63 2.74 3hizB1 MET 563 HG3 0.03 0.18 0.11 -0.04 2.56 2.84 3hizB1 MET 563 HE3 0.06 -0.01 0.01 -0.04 2.10 2.12 3hizB1 ASN 564 H -0.03 0.59 -0.01 -0.55 8.53 8.54 3hizB1 ASN 564 HA -0.06 0.02 0.53 -0.75 4.76 4.50 3hizB1 ASN 564 HB2 -0.02 0.11 0.08 -0.04 2.88 3.00 3hizB1 ASN 564 HB3 -0.02 -0.01 0.08 -0.04 2.79 2.79 3hizB1 ASN 564 HD21 0.01 -0.03 -0.01 -0.04 7.03 6.97 3hizB1 ASN 564 HD22 -0.00 0.01 -0.02 -0.04 7.74 7.69 3hizB1 SER 565 H -0.04 0.20 -0.65 -0.55 8.46 7.43 3hizB1 SER 565 HA -0.04 0.14 0.82 -0.75 4.49 4.66 3hizB1 SER 565 HB2 -0.02 0.07 0.04 -0.04 3.95 4.00 3hizB1 SER 565 HB3 -0.02 0.05 0.06 -0.04 3.93 3.98 3hizB1 ILE 566 H -0.07 0.33 0.02 -0.55 8.25 7.98 3hizB1 ILE 566 HA -0.07 0.07 0.76 -0.75 4.18 4.18 3hizB1 ILE 566 HB -0.15 0.07 0.25 -0.04 1.89 2.02 3hizB1 ILE 566 HG12 -0.03 -0.04 0.05 -0.04 1.49 1.42 3hizB1 ILE 566 HG13 -0.03 0.25 0.07 -0.04 1.21 1.45 3hizB1 ILE 566 HG23 -0.18 -0.03 -0.15 -0.04 0.93 0.53 3hizB1 ILE 566 HD13 0.03 -0.01 -0.04 -0.04 0.88 0.82 3hizB1 LYS 567 H -0.20 0.62 0.08 -0.55 8.42 8.36 3hizB1 LYS 567 HA -0.37 -0.04 0.31 -0.75 4.32 3.46 3hizB1 LYS 567 HB2 -0.12 0.11 0.15 -0.04 1.87 1.96 3hizB1 LYS 567 HB3 -0.11 -0.01 -0.01 -0.04 1.79 1.61 3hizB1 LYS 567 HG2 -0.30 -0.07 0.06 -0.04 1.46 1.11 3hizB1 LYS 567 HG3 -0.22 0.12 0.06 -0.04 1.46 1.38 3hizB1 LYS 567 HD2 -0.05 0.02 0.03 -0.04 1.69 1.65 3hizB1 LYS 567 HD3 -0.05 -0.01 -0.00 -0.04 1.68 1.57 3hizB1 LYS 567 HE2 0.06 -0.02 -0.00 -0.04 2.99 2.98 3hizB1 LYS 567 HE3 0.02 -0.02 -0.04 -0.04 2.99 2.91 3hizB1 PRO 568 HA -0.04 0.05 0.46 -0.51 4.44 4.40 3hizB1 PRO 568 HB2 -0.03 0.02 -0.03 -0.04 2.28 2.20 3hizB1 PRO 568 HB3 -0.03 0.02 0.09 -0.04 2.02 2.06 3hizB1 PRO 568 HG2 -0.04 0.06 -0.02 -0.04 2.03 1.99 3hizB1 PRO 568 HG3 -0.03 0.08 0.07 -0.04 2.03 2.10 3hizB1 PRO 568 HD2 -0.08 -0.01 -0.64 -0.04 3.68 2.91 3hizB1 PRO 568 HD3 -0.06 0.19 0.07 -0.04 3.65 3.80 3hizB1 ASP 569 H -0.05 0.37 -0.22 -0.55 8.40 7.95 3hizB1 ASP 569 HA -0.01 0.02 0.51 -0.75 4.63 4.40 3hizB1 ASP 569 HB2 -0.04 0.20 0.18 -0.04 2.71 3.00 3hizB1 ASP 569 HB3 -0.01 -0.09 0.05 -0.04 2.70 2.61 3hizB1 LEU 570 H -0.07 0.53 -0.27 -0.55 8.37 8.00 3hizB1 LEU 570 HA 0.03 -0.03 0.51 -0.75 4.35 4.11 3hizB1 LEU 570 HB2 -0.18 0.02 -0.04 -0.04 1.64 1.41 3hizB1 LEU 570 HB3 -0.10 0.18 0.09 -0.04 1.64 1.78 3hizB1 LEU 570 HG -0.01 -0.05 0.00 -0.04 1.64 1.54 3hizB1 LEU 570 HD13 -0.21 -0.02 -0.06 -0.04 0.93 0.60 3hizB1 LEU 570 HD23 -0.09 0.00 -0.04 -0.04 0.89 0.72 3hizB1 ILE 571 H -0.01 0.39 -0.12 -0.55 8.25 7.96 3hizB1 ILE 571 HA 0.06 0.01 0.28 -0.75 4.18 3.78 3hizB1 ILE 571 HB 0.01 -0.01 0.08 -0.04 1.89 1.92 3hizB1 ILE 571 HG12 -0.01 0.12 0.15 -0.04 1.49 1.70 3hizB1 ILE 571 HG13 -0.00 0.03 -0.27 -0.04 1.21 0.92 3hizB1 ILE 571 HG23 -0.02 0.05 0.07 -0.04 0.93 0.98 3hizB1 ILE 571 HD13 -0.01 -0.01 -0.04 -0.04 0.88 0.78 3hizB1 GLN 572 H 0.02 0.25 -0.41 -0.55 8.47 7.79 3hizB1 GLN 572 HA -0.00 0.12 0.46 -0.75 4.36 4.19 3hizB1 GLN 572 HB2 0.01 0.07 0.12 -0.04 2.15 2.31 3hizB1 GLN 572 HB3 -0.00 -0.02 -0.01 -0.04 2.02 1.95 3hizB1 GLN 572 HG2 -0.01 0.11 0.01 -0.04 2.40 2.47 3hizB1 GLN 572 HG3 -0.01 -0.02 0.00 -0.04 2.39 2.32 3hizB1 GLN 572 HE21 -0.02 0.03 -0.05 -0.04 6.97 6.89 3hizB1 GLN 572 HE22 -0.01 -0.01 -0.12 -0.04 7.69 7.52 3hizB1 LEU 573 H 0.06 0.36 -0.01 -0.55 8.37 8.24 3hizB1 LEU 573 HA 0.02 0.09 0.58 -0.75 4.35 4.29 3hizB1 LEU 573 HB2 0.23 0.12 0.19 -0.04 1.64 2.15 3hizB1 LEU 573 HB3 0.16 -0.03 0.01 -0.04 1.64 1.73 3hizB1 LEU 573 HG 0.07 0.06 0.06 -0.04 1.64 1.79 3hizB1 LEU 573 HD13 0.13 -0.03 -0.13 -0.04 0.93 0.86 3hizB1 LEU 573 HD23 0.08 -0.00 -0.01 -0.04 0.89 0.92 3hizB1 ARG 574 H 0.09 0.47 -0.08 -0.55 8.46 8.40 3hizB1 ARG 574 HA -0.52 -0.02 0.39 -0.75 4.34 3.44 3hizB1 ARG 574 HB2 0.20 0.05 0.12 -0.04 1.90 2.23 3hizB1 ARG 574 HB3 0.02 0.21 0.05 -0.04 1.80 2.04 3hizB1 ARG 574 HG2 -0.06 0.01 -0.04 -0.04 1.67 1.53 3hizB1 ARG 574 HG3 -0.16 -0.06 0.08 -0.04 1.67 1.48 3hizB1 ARG 574 HD2 0.21 -0.03 -0.02 -0.04 3.22 3.34 3hizB1 ARG 574 HD3 0.07 0.04 -0.01 -0.04 3.22 3.27 3hizB1 LYS 575 H -0.03 0.19 -0.90 -0.55 8.42 7.12 3hizB1 LYS 575 HA -0.04 0.03 0.76 -0.75 4.32 4.32 3hizB1 LYS 575 HB2 -0.02 0.24 0.12 -0.04 1.87 2.16 3hizB1 LYS 575 HB3 -0.02 0.05 0.06 -0.04 1.79 1.84 3hizB1 LYS 575 HG2 -0.02 -0.03 0.09 -0.04 1.46 1.46 3hizB1 LYS 575 HG3 -0.02 -0.04 0.05 -0.04 1.46 1.42 3hizB1 LYS 575 HD2 -0.02 0.00 -0.00 -0.04 1.69 1.63 3hizB1 LYS 575 HD3 -0.02 -0.01 -0.00 -0.04 1.68 1.60 3hizB1 LYS 575 HE2 -0.03 -0.02 0.01 -0.04 2.99 2.91 3hizB1 LYS 575 HE3 -0.02 0.01 0.01 -0.04 2.99 2.96 3hizB1 THR 576 H -0.03 0.36 0.13 -0.55 8.28 8.19 3hizB1 THR 576 HA -0.02 0.14 0.75 -0.75 4.39 4.50 3hizB1 THR 576 HB -0.00 0.01 0.17 -0.04 4.32 4.45 3hizB1 THR 576 HG23 -0.02 -0.03 0.13 -0.04 1.22 1.26 3hizB1 ARG 577 H -0.06 0.01 -0.53 -0.55 8.46 7.32 3hizB1 ARG 577 HA -0.02 0.11 0.57 -0.75 4.34 4.24 3hizB1 ARG 577 HB2 -0.17 0.06 0.01 -0.04 1.90 1.76 3hizB1 ARG 577 HB3 -0.17 0.08 0.11 -0.04 1.80 1.78 3hizB1 ARG 577 HG2 -0.09 0.01 -0.25 -0.04 1.67 1.30 3hizB1 ARG 577 HG3 -0.10 -0.04 -0.04 -0.04 1.67 1.45 3hizB1 ARG 577 HD2 -0.48 -0.01 -0.00 -0.04 3.22 2.69 3hizB1 ARG 577 HD3 -0.22 -0.00 -0.01 -0.04 3.22 2.95 3hizB1 ASP 578 H -0.05 0.24 0.06 -0.55 8.40 8.10 3hizB1 ASP 578 HA -0.00 0.03 0.38 -0.75 4.63 4.28 3hizB1 ASP 578 HB2 0.01 0.04 0.05 -0.04 2.71 2.77 3hizB1 ASP 578 HB3 0.01 -0.05 0.08 -0.04 2.70 2.71 3hizB1 GLN 579 H 0.02 0.18 -0.30 -0.55 8.47 7.82 3hizB1 GLN 579 HA 0.09 0.17 0.61 -0.75 4.36 4.47 3hizB1 GLN 579 HB2 0.03 0.21 0.11 -0.04 2.15 2.46 3hizB1 GLN 579 HB3 0.07 -0.02 0.08 -0.04 2.02 2.11 3hizB1 GLN 579 HG2 0.16 0.02 0.04 -0.04 2.40 2.58 3hizB1 GLN 579 HG3 0.20 -0.00 -0.01 -0.04 2.39 2.54 3hizB1 GLN 579 HE21 0.04 -0.03 -0.04 -0.04 6.97 6.90 3hizB1 GLN 579 HE22 0.25 0.00 -0.05 -0.04 7.69 7.85