============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 43 rings ring int. center anis. iso. TYR 6 0.840 18.256 61.072 52.005 -99.200 -91.000 TYR 11 0.840 7.972 67.431 33.360 -99.200 -91.000 PHE 12 1.000 2.506 62.954 36.414 -99.200 -91.000 TYR 18 0.840 6.512 65.563 44.604 -99.200 -91.000 TYR 22 0.840 13.385 51.525 48.973 -99.200 -91.000 TRP 29 1.040 9.438 54.674 48.912 -99.200 -91.000 TRP6 29 1.020 11.019 55.904 47.637 -99.200 -91.000 TYR 52 0.840 26.713 69.476 49.118 -99.200 -91.000 TYR 73 0.840 17.526 66.812 53.866 -99.200 -91.000 TRP 80 1.040 16.133 70.701 50.847 -99.200 -91.000 TRP6 80 1.020 17.670 69.695 49.368 -99.200 -91.000 HIS 101 0.900 38.173 68.452 46.265 -99.200 -91.000 TYR 103 0.840 35.839 67.635 39.535 -99.200 -91.000 HIS 109 0.900 21.643 80.107 30.182 -99.200 -91.000 HIS 113 0.900 22.399 72.054 22.921 -99.200 -91.000 HIS 114 0.900 26.218 75.388 29.589 -99.200 -91.000 TYR 120 0.840 30.466 73.889 46.717 -99.200 -91.000 TRP 127 1.040 29.800 76.028 42.577 -99.200 -91.000 TRP6 127 1.020 29.680 73.832 41.708 -99.200 -91.000 HIS 128 0.900 37.641 78.689 42.332 -99.200 -91.000 TYR 150 0.840 35.830 56.911 33.647 -99.200 -91.000 PHE 155 1.000 20.329 66.895 21.225 -99.200 -91.000 TYR 167 0.840 39.098 66.924 35.075 -99.200 -91.000 TYR 168 0.840 42.409 60.424 32.177 -99.200 -91.000 TRP 174 1.040 37.269 67.061 30.510 -99.200 -91.000 TRP6 174 1.020 35.634 65.585 31.396 -99.200 -91.000 HIS 193 0.900 31.358 44.764 42.185 -99.200 -91.000 TYR 197 0.840 27.469 48.039 35.792 -99.200 -91.000 TYR 202 0.840 14.560 59.343 22.461 -99.200 -91.000 TYR 214 0.840 35.612 52.317 29.595 -99.200 -91.000 TRP 221 1.040 31.736 51.602 26.537 -99.200 -91.000 TRP6 221 1.020 30.459 52.414 28.351 -99.200 -91.000 PHE 223 1.000 24.691 46.191 24.625 -99.200 -91.000 HIS 229 0.900 8.941 48.455 34.156 -99.200 -91.000 HIS 230 0.900 12.423 49.165 26.172 -99.200 -91.000 HIS 239 0.900 22.028 50.728 50.297 -99.200 -91.000 TYR 244 0.840 18.840 49.508 45.367 -99.200 -91.000 TYR 249 0.840 7.831 59.596 28.390 -99.200 -91.000 HIS 252 0.900 1.240 54.214 27.851 -99.200 -91.000 PHE 254 1.000 6.384 61.885 32.338 -99.200 -91.000 TYR 261 0.840 23.091 44.078 37.082 -99.200 -91.000 TRP 268 1.040 18.684 45.032 35.409 -99.200 -91.000 TRP6 268 1.020 19.153 47.128 36.422 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x2jA1 VAL 324 HA 0.28 -0.06 0.25 -0.75 4.13 3.84 1x2jA1 VAL 324 HB 0.05 0.07 -0.01 -0.04 2.12 2.18 1x2jA1 VAL 324 HG13 0.15 0.03 -0.06 -0.04 0.97 1.05 1x2jA1 VAL 324 HG23 -0.02 0.04 0.17 -0.04 0.95 1.10 1x2jA1 GLY 325 H 0.18 -0.05 0.01 -0.55 8.43 8.03 1x2jA1 GLY 325 HA2 0.06 0.13 0.48 -0.51 4.01 4.17 1x2jA1 GLY 325 HA3 0.06 0.02 0.11 -0.51 4.01 3.69 1x2jA1 ARG 326 H -0.00 0.07 -0.06 -0.55 8.46 7.92 1x2jA1 ARG 326 HA 0.01 0.00 0.36 -0.75 4.34 3.97 1x2jA1 ARG 326 HB2 0.02 0.16 -0.33 -0.04 1.90 1.71 1x2jA1 ARG 326 HB3 -0.01 0.01 0.07 -0.04 1.80 1.83 1x2jA1 ARG 326 HG2 -0.00 0.00 0.14 -0.04 1.67 1.77 1x2jA1 ARG 326 HG3 -0.03 -0.03 0.05 -0.04 1.67 1.61 1x2jA1 ARG 326 HD2 -0.01 -0.07 0.09 -0.04 3.22 3.19 1x2jA1 ARG 326 HD3 0.03 0.07 0.05 -0.04 3.22 3.34 1x2jA1 LEU 327 H -0.00 0.72 0.21 -0.55 8.37 8.76 1x2jA1 LEU 327 HA -0.34 0.26 1.10 -0.75 4.35 4.61 1x2jA1 LEU 327 HB2 -0.32 0.03 -0.09 -0.04 1.64 1.22 1x2jA1 LEU 327 HB3 -0.45 0.03 -0.13 -0.04 1.64 1.04 1x2jA1 LEU 327 HG -0.10 -0.06 -0.17 -0.04 1.64 1.26 1x2jA1 LEU 327 HD13 -0.28 0.01 -0.15 -0.04 0.93 0.47 1x2jA1 LEU 327 HD23 -0.23 0.02 -0.27 -0.04 0.89 0.37 1x2jA1 ILE 328 H -0.35 0.69 0.34 -0.55 8.25 8.38 1x2jA1 ILE 328 HA -0.03 0.15 0.79 -0.75 4.18 4.32 1x2jA1 ILE 328 HB -0.16 -0.04 0.15 -0.04 1.89 1.80 1x2jA1 ILE 328 HG12 -0.23 0.01 -0.14 -0.04 1.49 1.09 1x2jA1 ILE 328 HG13 -0.47 -0.02 -0.10 -0.04 1.21 0.58 1x2jA1 ILE 328 HG23 0.02 0.00 -0.26 -0.04 0.93 0.65 1x2jA1 ILE 328 HD13 -0.67 -0.00 -0.14 -0.04 0.88 0.03 1x2jA1 TYR 329 H 0.30 0.75 0.35 -0.55 8.29 9.14 1x2jA1 TYR 329 HA 0.07 0.20 0.90 -0.75 4.56 4.97 1x2jA1 TYR 329 HB2 0.04 0.02 0.06 -0.04 3.06 3.14 1x2jA1 TYR 329 HB3 0.04 0.01 -0.13 -0.04 2.98 2.86 1x2jA1 TYR 329 HD2 -0.07 0.05 -0.16 -0.04 7.15 6.93 1x2jA1 TYR 329 HE2 -0.03 0.06 -0.19 -0.04 6.85 6.65 1x2jA1 THR 330 H 0.26 0.74 0.39 -0.55 8.28 9.12 1x2jA1 THR 330 HA 0.21 0.30 1.02 -0.75 4.39 5.17 1x2jA1 THR 330 HB 0.26 -0.04 -0.09 -0.04 4.32 4.40 1x2jA1 THR 330 HG23 0.31 -0.00 0.00 -0.04 1.22 1.49 1x2jA1 ALA 331 H 0.18 0.71 0.28 -0.55 8.40 9.02 1x2jA1 ALA 331 HA 0.19 0.29 1.06 -0.75 4.34 5.12 1x2jA1 ALA 331 HB3 0.22 -0.03 -0.07 -0.04 1.41 1.49 1x2jA1 GLY 332 H 0.06 0.74 0.19 -0.55 8.43 8.88 1x2jA1 GLY 332 HA2 -0.07 0.10 0.35 -0.51 4.01 3.88 1x2jA1 GLY 332 HA3 -0.01 0.09 0.54 -0.51 4.01 4.12 1x2jA1 GLY 333 H 0.00 0.57 0.62 -0.55 8.43 9.07 1x2jA1 GLY 333 HA2 0.08 0.11 0.19 -0.51 4.01 3.88 1x2jA1 GLY 333 HA3 0.05 0.15 0.87 -0.51 4.01 4.57 1x2jA1 TYR 334 H 0.16 0.40 0.34 -0.55 8.29 8.64 1x2jA1 TYR 334 HA -0.09 0.30 0.88 -0.75 4.56 4.89 1x2jA1 TYR 334 HB2 -0.03 -0.02 -0.19 -0.04 3.06 2.78 1x2jA1 TYR 334 HB3 0.03 -0.06 0.02 -0.04 2.98 2.92 1x2jA1 TYR 334 HD2 -0.11 -0.03 -0.32 -0.04 7.15 6.64 1x2jA1 TYR 334 HE2 -0.21 0.03 -0.19 -0.04 6.85 6.44 1x2jA1 PHE 335 H -0.65 0.64 0.00 -0.55 8.34 7.78 1x2jA1 PHE 335 HA -0.96 -0.00 0.41 -0.75 4.62 3.31 1x2jA1 PHE 335 HB2 -0.24 0.21 0.17 -0.04 3.15 3.25 1x2jA1 PHE 335 HB3 -0.27 -0.01 0.16 -0.04 3.06 2.89 1x2jA1 PHE 335 HD2 -0.46 -0.03 0.04 -0.04 7.28 6.79 1x2jA1 PHE 335 HE2 -0.04 -0.04 0.01 -0.04 7.38 7.27 1x2jA1 PHE 335 HZ -0.05 -0.01 0.01 -0.04 7.32 7.22 1x2jA1 ARG 336 H -1.27 0.13 -0.00 -0.55 8.46 6.77 1x2jA1 ARG 336 HA -0.59 0.01 0.34 -0.75 4.34 3.35 1x2jA1 ARG 336 HB2 -0.52 0.23 0.28 -0.04 1.90 1.85 1x2jA1 ARG 336 HB3 -0.40 -0.01 0.04 -0.04 1.80 1.38 1x2jA1 ARG 336 HG2 -0.79 -0.02 -0.05 -0.04 1.67 0.77 1x2jA1 ARG 336 HG3 -1.73 -0.07 -0.45 -0.04 1.67 -0.62 1x2jA1 ARG 336 HD2 -0.34 0.04 -0.05 -0.04 3.22 2.84 1x2jA1 ARG 336 HD3 -0.30 -0.00 -0.02 -0.04 3.22 2.85 1x2jA1 GLN 337 H -0.67 0.61 -0.46 -0.55 8.47 7.40 1x2jA1 GLN 337 HA -0.11 0.09 0.49 -0.75 4.36 4.08 1x2jA1 GLN 337 HB2 -0.10 0.14 0.24 -0.04 2.15 2.38 1x2jA1 GLN 337 HB3 -0.17 -0.02 -0.16 -0.04 2.02 1.64 1x2jA1 GLN 337 HG2 -0.24 -0.03 -0.01 -0.04 2.40 2.09 1x2jA1 GLN 337 HG3 -0.16 0.31 -0.15 -0.04 2.39 2.34 1x2jA1 GLN 337 HE21 -0.07 -0.05 0.01 -0.04 6.97 6.82 1x2jA1 GLN 337 HE22 -0.10 0.03 -0.01 -0.04 7.69 7.57 1x2jA1 SER 338 H 0.00 0.65 0.30 -0.55 8.46 8.87 1x2jA1 SER 338 HA 0.04 0.19 0.73 -0.75 4.49 4.69 1x2jA1 SER 338 HB2 -0.03 0.02 -0.02 -0.04 3.95 3.88 1x2jA1 SER 338 HB3 -0.02 -0.01 -0.17 -0.04 3.93 3.69 1x2jA1 LEU 339 H -0.12 0.62 0.22 -0.55 8.37 8.54 1x2jA1 LEU 339 HA -0.33 0.17 0.77 -0.75 4.35 4.20 1x2jA1 LEU 339 HB2 -0.34 0.04 -0.34 -0.04 1.64 0.96 1x2jA1 LEU 339 HB3 -1.13 -0.11 -0.05 -0.04 1.64 0.31 1x2jA1 LEU 339 HG -0.21 0.06 -0.35 -0.04 1.64 1.10 1x2jA1 LEU 339 HD13 -0.11 0.00 -0.32 -0.04 0.93 0.46 1x2jA1 LEU 339 HD23 -0.31 0.04 -0.17 -0.04 0.89 0.41 1x2jA1 SER 340 H -0.34 0.17 0.14 -0.55 8.46 7.88 1x2jA1 SER 340 HA -0.14 0.24 0.99 -0.75 4.49 4.83 1x2jA1 SER 340 HB2 -0.08 0.16 0.03 -0.04 3.95 4.02 1x2jA1 SER 340 HB3 -0.10 0.01 -0.18 -0.04 3.93 3.62 1x2jA1 TYR 341 H -0.37 0.05 -0.11 -0.55 8.29 7.31 1x2jA1 TYR 341 HA 0.03 0.07 0.28 -0.75 4.56 4.18 1x2jA1 TYR 341 HB2 0.01 0.08 -0.05 -0.04 3.06 3.06 1x2jA1 TYR 341 HB3 0.01 0.03 -0.06 -0.04 2.98 2.91 1x2jA1 TYR 341 HD2 -0.03 0.03 -0.08 -0.04 7.15 7.03 1x2jA1 TYR 341 HE2 -0.04 0.04 -0.07 -0.04 6.85 6.74 1x2jA1 LEU 342 H 0.20 0.26 0.10 -0.55 8.37 8.38 1x2jA1 LEU 342 HA 0.22 0.29 0.89 -0.75 4.35 4.99 1x2jA1 LEU 342 HB2 0.39 0.01 -0.04 -0.04 1.64 1.96 1x2jA1 LEU 342 HB3 0.20 0.07 -0.12 -0.04 1.64 1.75 1x2jA1 LEU 342 HG 0.07 -0.06 -0.37 -0.04 1.64 1.24 1x2jA1 LEU 342 HD13 0.28 0.04 -0.19 -0.04 0.93 1.03 1x2jA1 LEU 342 HD23 -0.74 -0.03 -0.18 -0.04 0.89 -0.10 1x2jA1 GLU 343 H 0.21 0.66 0.30 -0.55 8.60 9.22 1x2jA1 GLU 343 HA 0.14 0.29 1.12 -0.75 4.29 5.08 1x2jA1 GLU 343 HB2 0.18 -0.02 0.04 -0.04 2.09 2.24 1x2jA1 GLU 343 HB3 0.31 0.00 0.05 -0.04 1.99 2.31 1x2jA1 GLU 343 HG2 0.02 0.03 0.01 -0.04 2.34 2.35 1x2jA1 GLU 343 HG3 0.07 -0.13 -0.50 -0.04 2.34 1.73 1x2jA1 ALA 344 H 0.18 0.48 0.36 -0.55 8.40 8.87 1x2jA1 ALA 344 HA -0.18 0.33 1.10 -0.75 4.34 4.84 1x2jA1 ALA 344 HB3 -0.70 -0.02 -0.13 -0.04 1.41 0.52 1x2jA1 TYR 345 H -0.40 0.79 0.35 -0.55 8.29 8.48 1x2jA1 TYR 345 HA -1.06 0.31 0.99 -0.75 4.56 4.05 1x2jA1 TYR 345 HB2 -3.35 -0.01 -0.06 -0.04 3.06 -0.40 1x2jA1 TYR 345 HB3 -0.94 0.00 0.13 -0.04 2.98 2.13 1x2jA1 TYR 345 HD2 -1.13 0.01 -0.22 -0.04 7.15 5.77 1x2jA1 TYR 345 HE2 -0.16 0.06 -0.18 -0.04 6.85 6.53 1x2jA1 ASN 346 H -0.93 0.69 0.20 -0.55 8.53 7.94 1x2jA1 ASN 346 HA -0.54 0.23 0.89 -0.75 4.76 4.59 1x2jA1 ASN 346 HB2 -0.33 0.08 -0.01 -0.04 2.88 2.58 1x2jA1 ASN 346 HB3 -0.37 -0.13 0.19 -0.04 2.79 2.44 1x2jA1 ASN 346 HD21 -0.12 0.03 -0.03 -0.04 7.03 6.87 1x2jA1 ASN 346 HD22 -0.16 0.04 -0.04 -0.04 7.74 7.55 1x2jA1 PRO 347 HA -0.41 0.11 0.36 -0.51 4.44 3.99 1x2jA1 PRO 347 HB2 0.05 0.04 -0.04 -0.04 2.28 2.29 1x2jA1 PRO 347 HB3 0.15 0.06 0.02 -0.04 2.02 2.20 1x2jA1 PRO 347 HG2 -0.35 0.03 -0.01 -0.04 2.03 1.65 1x2jA1 PRO 347 HG3 -0.32 0.03 -0.07 -0.04 2.03 1.62 1x2jA1 PRO 347 HD2 -0.39 0.20 0.26 -0.04 3.68 3.72 1x2jA1 PRO 347 HD3 -0.61 0.30 0.21 -0.04 3.65 3.51 1x2jA1 SER 348 H -0.20 0.07 -0.33 -0.55 8.46 7.46 1x2jA1 SER 348 HA -0.04 0.11 0.35 -0.75 4.49 4.16 1x2jA1 SER 348 HB2 -0.09 -0.04 -0.00 -0.04 3.95 3.77 1x2jA1 SER 348 HB3 -0.05 0.03 0.01 -0.04 3.93 3.88 1x2jA1 ASN 349 H -0.21 0.10 -0.19 -0.55 8.53 7.68 1x2jA1 ASN 349 HA -0.05 0.32 0.95 -0.75 4.76 5.23 1x2jA1 ASN 349 HB2 -0.04 0.02 0.16 -0.04 2.88 2.98 1x2jA1 ASN 349 HB3 -0.06 0.03 -0.12 -0.04 2.79 2.60 1x2jA1 ASN 349 HD21 -0.09 0.00 -0.04 -0.04 7.03 6.87 1x2jA1 ASN 349 HD22 -0.06 0.03 -0.04 -0.04 7.74 7.64 1x2jA1 GLY 350 H -0.24 0.41 0.07 -0.55 8.43 8.12 1x2jA1 GLY 350 HA2 0.10 0.04 0.30 -0.51 4.01 3.94 1x2jA1 GLY 350 HA3 0.06 0.10 0.43 -0.51 4.01 4.10 1x2jA1 SER 351 H -0.19 -0.03 -0.25 -0.55 8.46 7.45 1x2jA1 SER 351 HA 0.09 0.20 0.57 -0.75 4.49 4.60 1x2jA1 SER 351 HB2 0.02 0.07 0.05 -0.04 3.95 4.04 1x2jA1 SER 351 HB3 -0.02 0.06 -0.01 -0.04 3.93 3.91 1x2jA1 TRP 352 H 0.27 0.21 0.24 -0.55 7.97 8.14 1x2jA1 TRP 352 HA 0.03 0.33 1.01 -0.75 4.62 5.23 1x2jA1 TRP 352 HB2 0.02 -0.01 0.12 -0.04 3.23 3.31 1x2jA1 TRP 352 HB3 0.00 -0.02 -0.04 -0.04 3.23 3.13 1x2jA1 TRP 352 HD1 0.09 0.05 -0.03 -0.04 7.22 7.28 1x2jA1 TRP 352 HE1 -0.08 -0.00 -0.08 -0.04 10.20 9.99 1x2jA1 TRP 352 HE3 0.01 0.00 -0.26 -0.04 7.59 7.30 1x2jA1 TRP 352 HZ2 -0.25 -0.02 -0.30 -0.04 7.44 6.83 1x2jA1 TRP 352 HZ3 0.02 0.07 -0.27 -0.04 7.13 6.91 1x2jA1 TRP 352 HH2 -0.03 0.01 -0.15 -0.04 7.19 6.97 1x2jA1 LEU 353 H 0.17 0.53 0.35 -0.55 8.37 8.88 1x2jA1 LEU 353 HA 0.08 0.20 0.96 -0.75 4.35 4.83 1x2jA1 LEU 353 HB2 -0.02 -0.05 0.09 -0.04 1.64 1.62 1x2jA1 LEU 353 HB3 0.03 0.08 -0.04 -0.04 1.64 1.67 1x2jA1 LEU 353 HG -0.02 -0.05 -0.31 -0.04 1.64 1.22 1x2jA1 LEU 353 HD13 -0.05 -0.00 -0.07 -0.04 0.93 0.77 1x2jA1 LEU 353 HD23 0.01 0.03 0.00 -0.04 0.89 0.90 1x2jA1 ARG 354 H 0.05 0.20 0.16 -0.55 8.46 8.33 1x2jA1 ARG 354 HA 0.06 0.13 0.93 -0.75 4.34 4.71 1x2jA1 ARG 354 HB2 -0.02 -0.04 0.06 -0.04 1.90 1.86 1x2jA1 ARG 354 HB3 0.01 -0.01 0.14 -0.04 1.80 1.90 1x2jA1 ARG 354 HG2 0.03 0.08 -0.11 -0.04 1.67 1.62 1x2jA1 ARG 354 HG3 0.03 0.07 0.11 -0.04 1.67 1.84 1x2jA1 ARG 354 HD2 -0.17 -0.04 -0.02 -0.04 3.22 2.95 1x2jA1 ARG 354 HD3 -0.07 -0.01 -0.01 -0.04 3.22 3.08 1x2jA1 LEU 355 H 0.08 0.75 0.31 -0.55 8.37 8.97 1x2jA1 LEU 355 HA 0.09 0.18 0.84 -0.75 4.35 4.71 1x2jA1 LEU 355 HB2 0.02 0.07 -0.11 -0.04 1.64 1.58 1x2jA1 LEU 355 HB3 0.07 -0.12 0.07 -0.04 1.64 1.62 1x2jA1 LEU 355 HG 0.05 -0.07 -0.53 -0.04 1.64 1.04 1x2jA1 LEU 355 HD13 0.09 -0.01 -0.18 -0.04 0.93 0.79 1x2jA1 LEU 355 HD23 0.12 0.02 -0.08 -0.04 0.89 0.91 1x2jA1 ALA 356 H 0.19 0.08 0.07 -0.55 8.40 8.19 1x2jA1 ALA 356 HA 0.19 0.00 0.36 -0.75 4.34 4.13 1x2jA1 ALA 356 HB3 0.33 0.04 0.05 -0.04 1.41 1.79 1x2jA1 ASP 357 H 0.17 0.05 0.17 -0.55 8.40 8.25 1x2jA1 ASP 357 HA 0.17 0.05 0.47 -0.75 4.63 4.56 1x2jA1 ASP 357 HB2 0.08 -0.07 0.07 -0.04 2.71 2.75 1x2jA1 ASP 357 HB3 0.02 0.20 -0.02 -0.04 2.70 2.86 1x2jA1 LEU 358 H -0.10 0.48 0.18 -0.55 8.37 8.37 1x2jA1 LEU 358 HA -1.38 -0.02 0.40 -0.75 4.35 2.61 1x2jA1 LEU 358 HB2 -0.27 -0.04 -0.01 -0.04 1.64 1.28 1x2jA1 LEU 358 HB3 -0.46 -0.02 -0.05 -0.04 1.64 1.06 1x2jA1 LEU 358 HG -0.36 0.04 -0.04 -0.04 1.64 1.24 1x2jA1 LEU 358 HD13 -0.16 -0.01 -0.01 -0.04 0.93 0.71 1x2jA1 LEU 358 HD23 -1.27 -0.01 -0.07 -0.04 0.89 -0.50 1x2jA1 GLN 359 H -0.46 0.07 0.06 -0.55 8.47 7.59 1x2jA1 GLN 359 HA -0.07 0.10 0.34 -0.75 4.36 3.97 1x2jA1 GLN 359 HB2 -0.09 -0.00 0.06 -0.04 2.15 2.08 1x2jA1 GLN 359 HB3 -0.12 -0.03 0.01 -0.04 2.02 1.84 1x2jA1 GLN 359 HG2 -0.04 -0.01 -0.09 -0.04 2.40 2.23 1x2jA1 GLN 359 HG3 -0.01 0.02 0.04 -0.04 2.39 2.39 1x2jA1 GLN 359 HE21 0.02 0.01 -0.01 -0.04 6.97 6.95 1x2jA1 GLN 359 HE22 0.00 -0.01 -0.03 -0.04 7.69 7.61 1x2jA1 VAL 360 H -0.21 0.10 -0.21 -0.55 8.24 7.37 1x2jA1 VAL 360 HA -0.09 0.23 0.79 -0.75 4.13 4.31 1x2jA1 VAL 360 HB -0.11 -0.06 -0.09 -0.04 2.12 1.83 1x2jA1 VAL 360 HG13 -0.07 0.06 -0.13 -0.04 0.97 0.80 1x2jA1 VAL 360 HG23 -0.07 -0.02 -0.26 -0.04 0.95 0.57 1x2jA1 PRO 361 HA -0.13 0.12 0.05 -0.51 4.44 3.97 1x2jA1 PRO 361 HB2 -0.08 -0.06 -0.23 -0.04 2.28 1.87 1x2jA1 PRO 361 HB3 -0.12 0.04 -0.46 -0.04 2.02 1.44 1x2jA1 PRO 361 HG2 -0.07 0.02 -0.03 -0.04 2.03 1.91 1x2jA1 PRO 361 HG3 -0.08 0.02 -0.07 -0.04 2.03 1.86 1x2jA1 PRO 361 HD2 -0.07 0.05 0.10 -0.04 3.68 3.72 1x2jA1 PRO 361 HD3 -0.07 0.22 0.08 -0.04 3.65 3.84 1x2jA1 ARG 362 H -0.10 0.54 0.32 -0.55 8.46 8.68 1x2jA1 ARG 362 HA -0.04 0.20 0.61 -0.75 4.34 4.35 1x2jA1 ARG 362 HB2 -0.04 -0.03 0.04 -0.04 1.90 1.83 1x2jA1 ARG 362 HB3 -0.07 0.06 -0.19 -0.04 1.80 1.56 1x2jA1 ARG 362 HG2 -0.10 -0.03 0.08 -0.04 1.67 1.57 1x2jA1 ARG 362 HG3 -0.05 -0.04 -0.10 -0.04 1.67 1.44 1x2jA1 ARG 362 HD2 -0.11 0.04 -0.28 -0.04 3.22 2.82 1x2jA1 ARG 362 HD3 -0.19 -0.08 -0.12 -0.04 3.22 2.79 1x2jA1 SER 363 H -0.01 0.59 0.45 -0.55 8.46 8.95 1x2jA1 SER 363 HA 0.03 0.19 0.99 -0.75 4.49 4.95 1x2jA1 SER 363 HB2 0.05 -0.05 0.08 -0.04 3.95 3.99 1x2jA1 SER 363 HB3 0.12 0.21 -0.17 -0.04 3.93 4.05 1x2jA1 GLY 364 H 0.04 0.46 0.38 -0.55 8.43 8.77 1x2jA1 GLY 364 HA2 0.03 0.06 0.47 -0.51 4.01 4.06 1x2jA1 GLY 364 HA3 -0.00 -0.10 0.58 -0.51 4.01 3.97 1x2jA1 LEU 365 H 0.04 0.10 -0.33 -0.55 8.37 7.63 1x2jA1 LEU 365 HA 0.04 0.14 0.48 -0.75 4.35 4.26 1x2jA1 LEU 365 HB2 0.05 0.11 -0.12 -0.04 1.64 1.63 1x2jA1 LEU 365 HB3 0.01 0.00 -0.22 -0.04 1.64 1.39 1x2jA1 LEU 365 HG 0.08 -0.06 -0.49 -0.04 1.64 1.13 1x2jA1 LEU 365 HD13 0.03 -0.02 -0.17 -0.04 0.93 0.73 1x2jA1 LEU 365 HD23 0.04 0.05 -0.06 -0.04 0.89 0.87 1x2jA1 ALA 366 H 0.09 0.50 0.28 -0.55 8.40 8.72 1x2jA1 ALA 366 HA 0.11 0.21 0.97 -0.75 4.34 4.88 1x2jA1 ALA 366 HB3 0.12 0.05 0.00 -0.04 1.41 1.54 1x2jA1 GLY 367 H 0.14 0.14 0.33 -0.55 8.43 8.49 1x2jA1 GLY 367 HA2 0.18 0.43 1.11 -0.51 4.01 5.22 1x2jA1 GLY 367 HA3 0.16 -0.06 0.23 -0.51 4.01 3.83 1x2jA1 CYS 368 H 0.20 0.51 0.33 -0.55 8.50 8.99 1x2jA1 CYS 368 HA 0.13 0.13 0.51 -0.75 4.58 4.59 1x2jA1 CYS 368 HB2 0.12 -0.07 0.09 -0.04 2.97 3.07 1x2jA1 CYS 368 HB3 0.14 0.16 -0.14 -0.04 2.97 3.09 1x2jA1 VAL 369 H 0.11 0.22 0.20 -0.55 8.24 8.22 1x2jA1 VAL 369 HA 0.19 0.40 1.08 -0.75 4.13 5.04 1x2jA1 VAL 369 HB 0.07 -0.03 0.12 -0.04 2.12 2.24 1x2jA1 VAL 369 HG13 0.03 -0.00 -0.27 -0.04 0.97 0.69 1x2jA1 VAL 369 HG23 0.01 0.02 -0.40 -0.04 0.95 0.54 1x2jA1 VAL 370 H 0.27 0.66 0.19 -0.55 8.24 8.81 1x2jA1 VAL 370 HA 0.06 0.12 0.81 -0.75 4.13 4.37 1x2jA1 VAL 370 HB 0.15 0.03 0.02 -0.04 2.12 2.29 1x2jA1 VAL 370 HG13 -0.02 0.03 -0.02 -0.04 0.97 0.93 1x2jA1 VAL 370 HG23 -0.04 -0.01 -0.29 -0.04 0.95 0.57 1x2jA1 GLY 371 H 0.03 0.16 0.13 -0.55 8.43 8.20 1x2jA1 GLY 371 HA2 0.01 0.05 0.37 -0.51 4.01 3.93 1x2jA1 GLY 371 HA3 0.03 0.10 0.36 -0.51 4.01 3.99 1x2jA1 GLY 372 H 0.02 0.06 -0.26 -0.55 8.43 7.70 1x2jA1 GLY 372 HA2 -0.01 -0.04 0.32 -0.51 4.01 3.76 1x2jA1 GLY 372 HA3 -0.02 0.12 0.46 -0.51 4.01 4.06 1x2jA1 LEU 373 H 0.01 0.46 -0.48 -0.55 8.37 7.81 1x2jA1 LEU 373 HA -0.19 0.15 0.84 -0.75 4.35 4.39 1x2jA1 LEU 373 HB2 -0.09 0.03 0.03 -0.04 1.64 1.58 1x2jA1 LEU 373 HB3 -0.37 0.02 -0.08 -0.04 1.64 1.17 1x2jA1 LEU 373 HG -0.05 0.13 -0.04 -0.04 1.64 1.64 1x2jA1 LEU 373 HD13 -0.03 -0.01 -0.06 -0.04 0.93 0.79 1x2jA1 LEU 373 HD23 -0.16 -0.01 -0.08 -0.04 0.89 0.60 1x2jA1 LEU 374 H -0.28 0.62 0.34 -0.55 8.37 8.50 1x2jA1 LEU 374 HA -0.04 0.18 0.69 -0.75 4.35 4.43 1x2jA1 LEU 374 HB2 -0.33 -0.01 -0.05 -0.04 1.64 1.20 1x2jA1 LEU 374 HB3 -0.26 -0.02 0.12 -0.04 1.64 1.45 1x2jA1 LEU 374 HG 0.04 0.01 -0.42 -0.04 1.64 1.23 1x2jA1 LEU 374 HD13 0.02 0.03 -0.16 -0.04 0.93 0.79 1x2jA1 LEU 374 HD23 -0.28 -0.01 -0.21 -0.04 0.89 0.35 1x2jA1 TYR 375 H 0.24 0.77 0.41 -0.55 8.29 9.16 1x2jA1 TYR 375 HA 0.20 0.34 1.18 -0.75 4.56 5.53 1x2jA1 TYR 375 HB2 0.09 -0.07 -0.01 -0.04 3.06 3.03 1x2jA1 TYR 375 HB3 0.09 0.03 -0.12 -0.04 2.98 2.93 1x2jA1 TYR 375 HD2 0.02 0.03 -0.21 -0.04 7.15 6.95 1x2jA1 TYR 375 HE2 0.04 0.03 -0.11 -0.04 6.85 6.77 1x2jA1 ALA 376 H 0.39 0.67 0.32 -0.55 8.40 9.23 1x2jA1 ALA 376 HA 0.21 0.24 0.94 -0.75 4.34 4.98 1x2jA1 ALA 376 HB3 0.12 -0.02 -0.02 -0.04 1.41 1.45 1x2jA1 VAL 377 H 0.13 0.60 0.26 -0.55 8.24 8.68 1x2jA1 VAL 377 HA 0.11 0.29 1.07 -0.75 4.13 4.85 1x2jA1 VAL 377 HB 0.13 -0.05 0.03 -0.04 2.12 2.19 1x2jA1 VAL 377 HG13 0.18 0.00 -0.13 -0.04 0.97 0.99 1x2jA1 VAL 377 HG23 0.20 0.02 -0.32 -0.04 0.95 0.81 1x2jA1 GLY 378 H -0.00 0.58 0.14 -0.55 8.43 8.60 1x2jA1 GLY 378 HA2 -0.05 0.06 0.27 -0.51 4.01 3.78 1x2jA1 GLY 378 HA3 -0.01 0.13 0.49 -0.51 4.01 4.10 1x2jA1 GLY 379 H -0.01 0.68 0.49 -0.55 8.43 9.05 1x2jA1 GLY 379 HA2 -0.00 0.00 0.19 -0.51 4.01 3.69 1x2jA1 GLY 379 HA3 -0.01 0.11 0.66 -0.51 4.01 4.25 1x2jA1 ARG 380 H -0.02 0.40 0.37 -0.55 8.46 8.65 1x2jA1 ARG 380 HA -0.03 0.18 0.81 -0.75 4.34 4.54 1x2jA1 ARG 380 HB2 -0.03 0.01 -0.16 -0.04 1.90 1.68 1x2jA1 ARG 380 HB3 -0.03 -0.03 -0.05 -0.04 1.80 1.65 1x2jA1 ARG 380 HG2 -0.03 -0.08 -0.66 -0.04 1.67 0.85 1x2jA1 ARG 380 HG3 -0.03 -0.00 -0.48 -0.04 1.67 1.13 1x2jA1 ARG 380 HD2 -0.06 -0.01 -0.15 -0.04 3.22 2.96 1x2jA1 ARG 380 HD3 -0.05 0.01 -0.16 -0.04 3.22 2.97 1x2jA1 ASN 381 H -0.03 0.69 0.20 -0.55 8.53 8.85 1x2jA1 ASN 381 HA -0.03 0.16 0.90 -0.75 4.76 5.04 1x2jA1 ASN 381 HB2 -0.05 0.20 0.08 -0.04 2.88 3.07 1x2jA1 ASN 381 HB3 -0.04 -0.10 0.20 -0.04 2.79 2.81 1x2jA1 ASN 381 HD21 -0.04 -0.03 -0.07 -0.04 7.03 6.85 1x2jA1 ASN 381 HD22 -0.04 -0.02 -0.03 -0.04 7.74 7.61 1x2jA1 ASN 382 H 0.01 0.17 0.00 -0.55 8.53 8.17 1x2jA1 ASN 382 HA -0.01 0.14 0.77 -0.75 4.76 4.91 1x2jA1 ASN 382 HB2 0.13 -0.12 0.18 -0.04 2.88 3.03 1x2jA1 ASN 382 HB3 0.09 0.10 0.04 -0.04 2.79 2.98 1x2jA1 ASN 382 HD21 -0.14 0.00 -0.09 -0.04 7.03 6.77 1x2jA1 ASN 382 HD22 -0.04 -0.03 -0.04 -0.04 7.74 7.59 1x2jA1 SER 383 H -0.02 0.85 0.33 -0.55 8.46 9.07 1x2jA1 SER 383 HA -0.05 0.18 0.87 -0.75 4.49 4.73 1x2jA1 SER 383 HB2 -0.04 0.02 0.12 -0.04 3.95 4.00 1x2jA1 SER 383 HB3 -0.04 0.02 -0.14 -0.04 3.93 3.73 1x2jA1 PRO 384 HA -0.04 0.10 0.47 -0.51 4.44 4.46 1x2jA1 PRO 384 HB2 -0.04 0.04 -0.00 -0.04 2.28 2.24 1x2jA1 PRO 384 HB3 -0.05 0.04 0.12 -0.04 2.02 2.09 1x2jA1 PRO 384 HG2 -0.04 -0.00 0.08 -0.04 2.03 2.03 1x2jA1 PRO 384 HG3 -0.04 0.06 0.07 -0.04 2.03 2.08 1x2jA1 PRO 384 HD2 -0.05 0.10 0.23 -0.04 3.68 3.92 1x2jA1 PRO 384 HD3 -0.06 0.15 0.15 -0.04 3.65 3.85 1x2jA1 ASP 385 H -0.03 0.05 -0.35 -0.55 8.40 7.53 1x2jA1 ASP 385 HA -0.02 0.24 0.89 -0.75 4.63 4.98 1x2jA1 ASP 385 HB2 -0.02 -0.01 0.04 -0.04 2.71 2.68 1x2jA1 ASP 385 HB3 -0.02 0.01 0.18 -0.04 2.70 2.83 1x2jA1 GLY 386 H -0.02 0.49 -0.20 -0.55 8.43 8.15 1x2jA1 GLY 386 HA2 -0.02 0.02 0.27 -0.51 4.01 3.77 1x2jA1 GLY 386 HA3 -0.02 0.15 0.56 -0.51 4.01 4.19 1x2jA1 ASN 387 H -0.02 0.25 0.11 -0.55 8.53 8.32 1x2jA1 ASN 387 HA -0.02 0.26 0.85 -0.75 4.76 5.10 1x2jA1 ASN 387 HB2 -0.02 -0.02 0.20 -0.04 2.88 2.99 1x2jA1 ASN 387 HB3 -0.03 -0.04 -0.00 -0.04 2.79 2.68 1x2jA1 ASN 387 HD21 -0.03 0.03 -0.04 -0.04 7.03 6.95 1x2jA1 ASN 387 HD22 -0.03 -0.02 -0.01 -0.04 7.74 7.64 1x2jA1 THR 388 H -0.02 0.57 0.07 -0.55 8.28 8.35 1x2jA1 THR 388 HA -0.00 0.17 1.01 -0.75 4.39 4.81 1x2jA1 THR 388 HB -0.03 -0.03 0.13 -0.04 4.32 4.35 1x2jA1 THR 388 HG23 -0.02 0.05 -0.08 -0.04 1.22 1.12 1x2jA1 ASP 389 H 0.02 0.13 0.10 -0.55 8.40 8.10 1x2jA1 ASP 389 HA -0.02 0.10 0.69 -0.75 4.63 4.64 1x2jA1 ASP 389 HB2 0.03 -0.02 0.09 -0.04 2.71 2.77 1x2jA1 ASP 389 HB3 -0.02 0.11 -0.01 -0.04 2.70 2.74 1x2jA1 SER 390 H -0.05 0.78 0.21 -0.55 8.46 8.86 1x2jA1 SER 390 HA -0.07 0.17 0.78 -0.75 4.49 4.61 1x2jA1 SER 390 HB2 -0.05 0.03 -0.29 -0.04 3.95 3.60 1x2jA1 SER 390 HB3 -0.05 0.06 -0.48 -0.04 3.93 3.42 1x2jA1 SER 391 H -0.10 0.20 0.10 -0.55 8.46 8.12 1x2jA1 SER 391 HA -0.17 0.27 0.82 -0.75 4.49 4.65 1x2jA1 SER 391 HB2 -0.21 0.10 -0.15 -0.04 3.95 3.64 1x2jA1 SER 391 HB3 -0.18 -0.03 -0.42 -0.04 3.93 3.26 1x2jA1 ALA 392 H -0.07 0.02 -0.18 -0.55 8.40 7.62 1x2jA1 ALA 392 HA -0.02 0.11 0.33 -0.75 4.34 4.00 1x2jA1 ALA 392 HB3 -0.03 0.02 -0.06 -0.04 1.41 1.30 1x2jA1 LEU 393 H 0.08 0.31 0.10 -0.55 8.37 8.31 1x2jA1 LEU 393 HA 0.15 0.27 0.88 -0.75 4.35 4.90 1x2jA1 LEU 393 HB2 0.39 -0.02 -0.03 -0.04 1.64 1.94 1x2jA1 LEU 393 HB3 0.18 0.17 0.00 -0.04 1.64 1.96 1x2jA1 LEU 393 HG 0.16 -0.02 -0.34 -0.04 1.64 1.39 1x2jA1 LEU 393 HD13 0.19 0.02 -0.13 -0.04 0.93 0.97 1x2jA1 LEU 393 HD23 -1.05 -0.02 -0.15 -0.04 0.89 -0.37 1x2jA1 ASP 394 H 0.19 0.62 0.27 -0.55 8.40 8.94 1x2jA1 ASP 394 HA 0.19 0.19 0.91 -0.75 4.63 5.17 1x2jA1 ASP 394 HB2 0.02 -0.01 -0.01 -0.04 2.71 2.67 1x2jA1 ASP 394 HB3 0.23 -0.02 -0.09 -0.04 2.70 2.78 1x2jA1 CYS 395 H 0.25 0.64 0.28 -0.55 8.50 9.12 1x2jA1 CYS 395 HA -0.18 0.34 1.11 -0.75 4.58 5.09 1x2jA1 CYS 395 HB2 -0.19 -0.04 -0.19 -0.04 2.97 2.52 1x2jA1 CYS 395 HB3 -0.03 0.08 0.10 -0.04 2.97 3.07 1x2jA1 TYR 396 H -0.38 0.89 0.37 -0.55 8.29 8.62 1x2jA1 TYR 396 HA -0.74 0.29 0.93 -0.75 4.56 4.28 1x2jA1 TYR 396 HB2 -3.25 -0.00 -0.14 -0.04 3.06 -0.37 1x2jA1 TYR 396 HB3 -1.03 -0.03 0.06 -0.04 2.98 1.93 1x2jA1 TYR 396 HD2 -1.08 -0.01 -0.35 -0.04 7.15 5.67 1x2jA1 TYR 396 HE2 -0.15 0.03 -0.26 -0.04 6.85 6.43 1x2jA1 ASN 397 H -0.82 0.59 0.24 -0.55 8.53 7.99 1x2jA1 ASN 397 HA -0.41 0.23 0.82 -0.75 4.76 4.65 1x2jA1 ASN 397 HB2 -0.27 0.11 0.01 -0.04 2.88 2.69 1x2jA1 ASN 397 HB3 -0.35 -0.06 0.23 -0.04 2.79 2.57 1x2jA1 ASN 397 HD21 -0.11 0.04 -0.04 -0.04 7.03 6.88 1x2jA1 ASN 397 HD22 -0.13 0.06 -0.03 -0.04 7.74 7.60 1x2jA1 PRO 398 HA -0.25 0.03 0.40 -0.51 4.44 4.12 1x2jA1 PRO 398 HB2 -0.03 0.10 -0.17 -0.04 2.28 2.14 1x2jA1 PRO 398 HB3 0.15 0.06 -0.11 -0.04 2.02 2.07 1x2jA1 PRO 398 HG2 -0.09 0.13 0.04 -0.04 2.03 2.07 1x2jA1 PRO 398 HG3 -0.09 -0.00 -0.02 -0.04 2.03 1.88 1x2jA1 PRO 398 HD2 -0.19 0.12 0.22 -0.04 3.68 3.79 1x2jA1 PRO 398 HD3 -0.30 0.28 0.40 -0.04 3.65 3.99 1x2jA1 MET 399 H -0.19 0.12 -0.32 -0.55 8.47 7.54 1x2jA1 MET 399 HA -0.07 0.21 0.46 -0.75 4.52 4.37 1x2jA1 MET 399 HB2 -0.11 -0.03 -0.01 -0.04 2.15 1.96 1x2jA1 MET 399 HB3 -0.07 0.06 0.05 -0.04 2.03 2.03 1x2jA1 MET 399 HG2 -0.09 -0.06 -0.00 -0.04 2.63 2.44 1x2jA1 MET 399 HG3 -0.06 0.01 -0.00 -0.04 2.56 2.47 1x2jA1 MET 399 HE3 -0.03 -0.00 0.00 -0.04 2.10 2.03 1x2jA1 THR 400 H -0.25 0.29 -0.23 -0.55 8.28 7.54 1x2jA1 THR 400 HA -0.08 0.31 1.07 -0.75 4.39 4.93 1x2jA1 THR 400 HB -0.08 0.03 0.09 -0.04 4.32 4.31 1x2jA1 THR 400 HG23 -0.09 -0.01 -0.13 -0.04 1.22 0.96 1x2jA1 ASN 401 H -0.29 0.21 0.01 -0.55 8.53 7.91 1x2jA1 ASN 401 HA -0.14 -0.03 0.27 -0.75 4.76 4.11 1x2jA1 ASN 401 HB2 0.05 -0.01 -0.04 -0.04 2.88 2.84 1x2jA1 ASN 401 HB3 0.03 0.18 0.09 -0.04 2.79 3.04 1x2jA1 ASN 401 HD21 0.12 -0.04 0.06 -0.04 7.03 7.13 1x2jA1 ASN 401 HD22 0.08 0.07 0.07 -0.04 7.74 7.92 1x2jA1 GLN 402 H -0.41 0.12 -0.13 -0.55 8.47 7.50 1x2jA1 GLN 402 HA 0.09 0.18 0.88 -0.75 4.36 4.75 1x2jA1 GLN 402 HB2 -0.09 -0.09 -0.05 -0.04 2.15 1.88 1x2jA1 GLN 402 HB3 0.03 0.11 -0.03 -0.04 2.02 2.09 1x2jA1 GLN 402 HG2 0.04 0.02 -0.05 -0.04 2.40 2.37 1x2jA1 GLN 402 HG3 -0.03 0.27 -0.46 -0.04 2.39 2.13 1x2jA1 GLN 402 HE21 0.01 -0.05 -0.01 -0.04 6.97 6.88 1x2jA1 GLN 402 HE22 0.02 0.02 -0.01 -0.04 7.69 7.68 1x2jA1 TRP 403 H 0.37 0.20 0.13 -0.55 7.97 8.12 1x2jA1 TRP 403 HA 0.07 0.27 0.82 -0.75 4.62 5.03 1x2jA1 TRP 403 HB2 0.07 0.02 0.06 -0.04 3.23 3.34 1x2jA1 TRP 403 HB3 0.06 -0.05 -0.12 -0.04 3.23 3.08 1x2jA1 TRP 403 HD1 0.13 0.06 -0.24 -0.04 7.22 7.13 1x2jA1 TRP 403 HE1 -0.01 0.47 -0.35 -0.04 10.20 10.27 1x2jA1 TRP 403 HE3 0.05 -0.03 -0.48 -0.04 7.59 7.09 1x2jA1 TRP 403 HZ2 -0.09 0.02 -0.17 -0.04 7.44 7.15 1x2jA1 TRP 403 HZ3 0.03 0.08 -0.30 -0.04 7.13 6.91 1x2jA1 TRP 403 HH2 0.00 -0.01 -0.24 -0.04 7.19 6.91 1x2jA1 SER 404 H 0.23 0.61 0.34 -0.55 8.46 9.09 1x2jA1 SER 404 HA 0.12 0.18 0.88 -0.75 4.49 4.92 1x2jA1 SER 404 HB2 0.05 -0.04 0.08 -0.04 3.95 4.01 1x2jA1 SER 404 HB3 0.06 0.10 0.01 -0.04 3.93 4.06 1x2jA1 PRO 405 HA 0.11 0.03 0.56 -0.51 4.44 4.63 1x2jA1 PRO 405 HB2 0.07 0.02 0.01 -0.04 2.28 2.34 1x2jA1 PRO 405 HB3 0.06 0.04 0.11 -0.04 2.02 2.18 1x2jA1 PRO 405 HG2 0.05 0.03 0.06 -0.04 2.03 2.14 1x2jA1 PRO 405 HG3 0.06 -0.01 0.04 -0.04 2.03 2.08 1x2jA1 PRO 405 HD2 0.07 0.11 0.20 -0.04 3.68 4.03 1x2jA1 PRO 405 HD3 0.09 0.15 0.19 -0.04 3.65 4.04 1x2jA1 CYS 406 H 0.12 0.65 0.40 -0.55 8.50 9.13 1x2jA1 CYS 406 HA 0.14 0.18 0.83 -0.75 4.58 4.97 1x2jA1 CYS 406 HB2 0.08 0.07 -0.09 -0.04 2.97 2.99 1x2jA1 CYS 406 HB3 0.12 -0.11 0.08 -0.04 2.97 3.02 1x2jA1 ALA 407 H 0.22 0.10 0.08 -0.55 8.40 8.25 1x2jA1 ALA 407 HA 0.16 0.00 0.38 -0.75 4.34 4.13 1x2jA1 ALA 407 HB3 0.30 0.03 0.01 -0.04 1.41 1.71 1x2jA1 SER 408 H 0.11 0.07 0.17 -0.55 8.46 8.26 1x2jA1 SER 408 HA 0.04 0.07 0.63 -0.75 4.49 4.48 1x2jA1 SER 408 HB2 -0.03 -0.01 0.02 -0.04 3.95 3.89 1x2jA1 SER 408 HB3 -0.10 0.07 -0.03 -0.04 3.93 3.83 1x2jA1 MET 409 H -0.40 0.65 0.22 -0.55 8.47 8.39 1x2jA1 MET 409 HA -1.28 0.01 0.38 -0.75 4.52 2.88 1x2jA1 MET 409 HB2 -0.48 0.10 0.10 -0.04 2.15 1.82 1x2jA1 MET 409 HB3 -0.68 -0.10 0.06 -0.04 2.03 1.27 1x2jA1 MET 409 HG2 -2.85 -0.05 -0.09 -0.04 2.63 -0.40 1x2jA1 MET 409 HG3 -0.85 0.08 -0.06 -0.04 2.56 1.70 1x2jA1 MET 409 HE3 -0.20 0.04 -0.06 -0.04 2.10 1.84 1x2jA1 SER 410 H -0.39 0.08 0.06 -0.55 8.46 7.67 1x2jA1 SER 410 HA -0.14 0.12 0.36 -0.75 4.49 4.07 1x2jA1 SER 410 HB2 -0.09 0.01 0.04 -0.04 3.95 3.87 1x2jA1 SER 410 HB3 -0.11 -0.03 0.05 -0.04 3.93 3.80 1x2jA1 VAL 411 H -0.29 0.16 -0.37 -0.55 8.24 7.20 1x2jA1 VAL 411 HA -0.18 0.16 0.63 -0.75 4.13 3.98 1x2jA1 VAL 411 HB -0.19 -0.01 -0.41 -0.04 2.12 1.48 1x2jA1 VAL 411 HG13 -0.41 -0.01 -0.28 -0.04 0.97 0.23 1x2jA1 VAL 411 HG23 -0.08 0.04 -0.06 -0.04 0.95 0.81 1x2jA1 PRO 412 HA -0.16 0.09 0.08 -0.51 4.44 3.94 1x2jA1 PRO 412 HB2 -0.30 -0.04 -0.14 -0.04 2.28 1.76 1x2jA1 PRO 412 HB3 -0.17 -0.00 -0.63 -0.04 2.02 1.17 1x2jA1 PRO 412 HG2 -0.68 0.00 -0.02 -0.04 2.03 1.29 1x2jA1 PRO 412 HG3 -0.27 0.03 -0.11 -0.04 2.03 1.64 1x2jA1 PRO 412 HD2 -0.69 0.08 0.11 -0.04 3.68 3.13 1x2jA1 PRO 412 HD3 -0.31 0.15 0.09 -0.04 3.65 3.55 1x2jA1 ARG 413 H -0.07 0.64 0.16 -0.55 8.46 8.64 1x2jA1 ARG 413 HA 0.10 0.26 0.84 -0.75 4.34 4.78 1x2jA1 ARG 413 HB2 -0.04 -0.12 0.15 -0.04 1.90 1.85 1x2jA1 ARG 413 HB3 0.04 0.10 0.02 -0.04 1.80 1.92 1x2jA1 ARG 413 HG2 0.02 0.11 -0.26 -0.04 1.67 1.51 1x2jA1 ARG 413 HG3 -0.13 0.05 -0.60 -0.04 1.67 0.94 1x2jA1 ARG 413 HD2 -0.16 -0.12 -0.15 -0.04 3.22 2.76 1x2jA1 ARG 413 HD3 -0.04 0.14 -0.26 -0.04 3.22 3.02 1x2jA1 ASN 414 H -0.00 0.76 0.30 -0.55 8.53 9.04 1x2jA1 ASN 414 HA -0.01 0.04 1.01 -0.75 4.76 5.05 1x2jA1 ASN 414 HB2 -0.02 0.03 0.04 -0.04 2.88 2.89 1x2jA1 ASN 414 HB3 -0.03 -0.02 0.10 -0.04 2.79 2.81 1x2jA1 ASN 414 HD21 -0.06 -0.02 -0.09 -0.04 7.03 6.82 1x2jA1 ASN 414 HD22 -0.04 0.00 -0.09 -0.04 7.74 7.57 1x2jA1 ARG 415 H 0.01 0.32 0.40 -0.55 8.46 8.64 1x2jA1 ARG 415 HA 0.03 0.11 0.49 -0.75 4.34 4.22 1x2jA1 ARG 415 HB2 0.02 0.09 0.11 -0.04 1.90 2.09 1x2jA1 ARG 415 HB3 0.04 -0.14 0.34 -0.04 1.80 2.00 1x2jA1 ARG 415 HG2 -0.01 0.03 0.12 -0.04 1.67 1.77 1x2jA1 ARG 415 HG3 -0.02 -0.05 -0.07 -0.04 1.67 1.49 1x2jA1 ARG 415 HD2 -0.04 0.01 -0.04 -0.04 3.22 3.10 1x2jA1 ARG 415 HD3 0.01 0.02 -0.06 -0.04 3.22 3.14 1x2jA1 ILE 416 H 0.04 0.30 0.07 -0.55 8.25 8.11 1x2jA1 ILE 416 HA 0.06 0.16 0.35 -0.75 4.18 3.99 1x2jA1 ILE 416 HB 0.03 0.10 -0.04 -0.04 1.89 1.95 1x2jA1 ILE 416 HG12 0.08 0.09 -0.09 -0.04 1.49 1.52 1x2jA1 ILE 416 HG13 0.04 0.14 -0.13 -0.04 1.21 1.22 1x2jA1 ILE 416 HG23 0.06 0.05 -0.09 -0.04 0.93 0.91 1x2jA1 ILE 416 HD13 0.02 -0.03 -0.15 -0.04 0.88 0.68 1x2jA1 GLY 417 H 0.09 0.57 0.28 -0.55 8.43 8.81 1x2jA1 GLY 417 HA2 0.11 0.17 0.85 -0.51 4.01 4.64 1x2jA1 GLY 417 HA3 0.11 0.04 0.27 -0.51 4.01 3.93 1x2jA1 VAL 418 H 0.14 0.28 0.23 -0.55 8.24 8.33 1x2jA1 VAL 418 HA 0.19 0.39 1.03 -0.75 4.13 4.99 1x2jA1 VAL 418 HB 0.14 -0.02 0.01 -0.04 2.12 2.22 1x2jA1 VAL 418 HG13 0.16 -0.02 -0.26 -0.04 0.97 0.82 1x2jA1 VAL 418 HG23 0.16 -0.00 -0.25 -0.04 0.95 0.81 1x2jA1 GLY 419 H 0.22 0.53 0.32 -0.55 8.43 8.95 1x2jA1 GLY 419 HA2 0.14 0.16 0.57 -0.51 4.01 4.37 1x2jA1 GLY 419 HA3 0.13 0.00 0.23 -0.51 4.01 3.86 1x2jA1 VAL 420 H 0.11 0.19 0.18 -0.55 8.24 8.17 1x2jA1 VAL 420 HA 0.19 0.39 1.09 -0.75 4.13 5.04 1x2jA1 VAL 420 HB 0.08 -0.02 0.16 -0.04 2.12 2.30 1x2jA1 VAL 420 HG13 0.03 -0.02 -0.24 -0.04 0.97 0.71 1x2jA1 VAL 420 HG23 0.08 0.03 -0.18 -0.04 0.95 0.84 1x2jA1 ILE 421 H 0.27 0.70 0.24 -0.55 8.25 8.91 1x2jA1 ILE 421 HA 0.07 0.11 0.92 -0.75 4.18 4.52 1x2jA1 ILE 421 HB 0.33 0.05 0.08 -0.04 1.89 2.31 1x2jA1 ILE 421 HG12 -0.04 -0.00 -0.27 -0.04 1.49 1.13 1x2jA1 ILE 421 HG13 -0.08 -0.02 -0.35 -0.04 1.21 0.72 1x2jA1 ILE 421 HG23 0.07 -0.00 -0.08 -0.04 0.93 0.88 1x2jA1 ILE 421 HD13 -0.34 0.03 -0.18 -0.04 0.88 0.35 1x2jA1 ASP 422 H 0.04 0.16 0.09 -0.55 8.40 8.14 1x2jA1 ASP 422 HA -0.02 0.03 0.36 -0.75 4.63 4.24 1x2jA1 ASP 422 HB2 0.05 -0.01 0.04 -0.04 2.71 2.74 1x2jA1 ASP 422 HB3 0.12 0.11 -0.08 -0.04 2.70 2.81 1x2jA1 GLY 423 H -0.07 0.03 -0.26 -0.55 8.43 7.58 1x2jA1 GLY 423 HA2 -0.12 -0.05 0.28 -0.51 4.01 3.61 1x2jA1 GLY 423 HA3 -0.27 0.08 0.40 -0.51 4.01 3.72 1x2jA1 HIS 424 H -0.08 0.42 -0.24 -0.55 8.41 7.97 1x2jA1 HIS 424 HA -0.13 0.28 1.01 -0.75 4.63 5.03 1x2jA1 HIS 424 HB2 0.09 -0.04 0.08 -0.04 3.26 3.35 1x2jA1 HIS 424 HB3 -0.17 0.03 -0.02 -0.04 3.20 3.00 1x2jA1 HIS 424 HD2 -0.14 -0.04 0.04 -0.04 6.97 6.79 1x2jA1 HIS 424 HE1 0.01 -0.07 0.02 -0.04 7.75 7.66 1x2jA1 ILE 425 H -0.10 0.39 0.25 -0.55 8.25 8.24 1x2jA1 ILE 425 HA 0.11 0.14 0.69 -0.75 4.18 4.36 1x2jA1 ILE 425 HB -0.24 -0.06 0.10 -0.04 1.89 1.65 1x2jA1 ILE 425 HG12 -0.10 -0.01 -0.22 -0.04 1.49 1.12 1x2jA1 ILE 425 HG13 -0.17 -0.01 -0.15 -0.04 1.21 0.84 1x2jA1 ILE 425 HG23 0.12 0.01 -0.29 -0.04 0.93 0.73 1x2jA1 ILE 425 HD13 -0.68 0.00 -0.17 -0.04 0.88 -0.01 1x2jA1 TYR 426 H 0.35 0.81 0.43 -0.55 8.29 9.34 1x2jA1 TYR 426 HA 0.21 0.29 1.04 -0.75 4.56 5.35 1x2jA1 TYR 426 HB2 0.10 -0.02 0.13 -0.04 3.06 3.23 1x2jA1 TYR 426 HB3 0.09 0.02 -0.11 -0.04 2.98 2.94 1x2jA1 TYR 426 HD2 -0.01 0.06 -0.13 -0.04 7.15 7.03 1x2jA1 TYR 426 HE2 -0.02 0.00 -0.11 -0.04 6.85 6.68 1x2jA1 ALA 427 H 0.34 0.70 0.36 -0.55 8.40 9.26 1x2jA1 ALA 427 HA 0.19 0.19 0.89 -0.75 4.34 4.86 1x2jA1 ALA 427 HB3 0.04 -0.02 -0.01 -0.04 1.41 1.38 1x2jA1 VAL 428 H 0.12 0.64 0.30 -0.55 8.24 8.75 1x2jA1 VAL 428 HA 0.09 0.16 1.05 -0.75 4.13 4.68 1x2jA1 VAL 428 HB 0.13 0.01 0.03 -0.04 2.12 2.26 1x2jA1 VAL 428 HG13 0.05 -0.01 -0.24 -0.04 0.97 0.74 1x2jA1 VAL 428 HG23 0.26 -0.01 -0.38 -0.04 0.95 0.78 1x2jA1 GLY 429 H 0.02 0.52 0.17 -0.55 8.43 8.59 1x2jA1 GLY 429 HA2 0.07 0.03 0.29 -0.51 4.01 3.88 1x2jA1 GLY 429 HA3 0.04 0.09 0.49 -0.51 4.01 4.12 1x2jA1 GLY 430 H 0.06 0.46 0.52 -0.55 8.43 8.92 1x2jA1 GLY 430 HA2 0.04 0.09 0.45 -0.51 4.01 4.08 1x2jA1 GLY 430 HA3 0.08 0.08 0.65 -0.51 4.01 4.31 1x2jA1 SER 431 H -0.04 0.59 0.36 -0.55 8.46 8.83 1x2jA1 SER 431 HA -0.41 0.31 1.04 -0.75 4.49 4.67 1x2jA1 SER 431 HB2 -0.26 0.19 -0.00 -0.04 3.95 3.83 1x2jA1 SER 431 HB3 -0.17 -0.07 -0.01 -0.04 3.93 3.64 1x2jA1 HIS 432 H -0.28 0.60 0.05 -0.55 8.41 8.24 1x2jA1 HIS 432 HA -0.08 0.01 0.56 -0.75 4.63 4.36 1x2jA1 HIS 432 HB2 0.08 0.32 -0.09 -0.04 3.26 3.52 1x2jA1 HIS 432 HB3 -0.09 -0.05 0.10 -0.04 3.20 3.12 1x2jA1 HIS 432 HD2 -0.04 -0.09 -0.03 -0.04 6.97 6.76 1x2jA1 HIS 432 HE1 -0.01 0.01 -0.01 -0.04 7.75 7.70 1x2jA1 GLY 433 H -0.00 0.09 0.03 -0.55 8.43 8.00 1x2jA1 GLY 433 HA2 -0.09 0.05 0.33 -0.51 4.01 3.78 1x2jA1 GLY 433 HA3 -0.20 0.04 0.57 -0.51 4.01 3.91 1x2jA1 CYS 434 H -0.15 0.12 0.19 -0.55 8.50 8.12 1x2jA1 CYS 434 HA -0.14 0.15 0.48 -0.75 4.58 4.31 1x2jA1 CYS 434 HB2 -0.00 0.03 0.14 -0.04 2.97 3.10 1x2jA1 CYS 434 HB3 -0.05 -0.03 0.08 -0.04 2.97 2.93 1x2jA1 ILE 435 H -0.24 0.46 -0.38 -0.55 8.25 7.54 1x2jA1 ILE 435 HA -0.10 0.06 0.47 -0.75 4.18 3.86 1x2jA1 ILE 435 HB -0.20 0.04 0.13 -0.04 1.89 1.82 1x2jA1 ILE 435 HG12 -0.18 -0.07 0.06 -0.04 1.49 1.26 1x2jA1 ILE 435 HG13 -0.09 0.00 0.01 -0.04 1.21 1.09 1x2jA1 ILE 435 HG23 -0.01 -0.00 -0.18 -0.04 0.93 0.70 1x2jA1 ILE 435 HD13 -0.04 0.01 -0.07 -0.04 0.88 0.74 1x2jA1 HIS 436 H 0.04 0.20 0.13 -0.55 8.41 8.24 1x2jA1 HIS 436 HA -0.18 0.17 0.74 -0.75 4.63 4.61 1x2jA1 HIS 436 HB2 -0.12 0.03 0.03 -0.04 3.26 3.16 1x2jA1 HIS 436 HB3 -0.12 0.01 -0.22 -0.04 3.20 2.83 1x2jA1 HIS 436 HD2 0.01 -0.00 -0.21 -0.04 6.97 6.72 1x2jA1 HIS 436 HE1 -0.02 0.04 0.00 -0.04 7.75 7.73 1x2jA1 HIS 437 H -0.17 0.76 0.14 -0.55 8.41 8.60 1x2jA1 HIS 437 HA -0.01 0.02 0.36 -0.75 4.63 4.24 1x2jA1 HIS 437 HB2 -0.02 0.06 -0.10 -0.04 3.26 3.15 1x2jA1 HIS 437 HB3 -0.03 -0.21 -0.01 -0.04 3.20 2.91 1x2jA1 HIS 437 HD2 -0.03 0.16 -0.35 -0.04 6.97 6.70 1x2jA1 HIS 437 HE1 0.06 -0.07 -0.13 -0.04 7.75 7.57 1x2jA1 SER 438 H 0.05 0.13 0.21 -0.55 8.46 8.30 1x2jA1 SER 438 HA -0.08 0.26 0.92 -0.75 4.49 4.84 1x2jA1 SER 438 HB2 -0.13 0.11 -0.10 -0.04 3.95 3.79 1x2jA1 SER 438 HB3 -0.06 -0.05 -0.27 -0.04 3.93 3.50 1x2jA1 SER 439 H 0.01 -0.03 0.07 -0.55 8.46 7.97 1x2jA1 SER 439 HA -0.02 0.09 0.44 -0.75 4.49 4.25 1x2jA1 SER 439 HB2 -0.07 0.05 0.03 -0.04 3.95 3.92 1x2jA1 SER 439 HB3 -0.06 -0.02 0.08 -0.04 3.93 3.89 1x2jA1 VAL 440 H 0.04 0.29 0.15 -0.55 8.24 8.17 1x2jA1 VAL 440 HA 0.07 0.34 0.94 -0.75 4.13 4.73 1x2jA1 VAL 440 HB 0.22 0.15 -0.06 -0.04 2.12 2.39 1x2jA1 VAL 440 HG13 0.27 -0.01 -0.18 -0.04 0.97 1.01 1x2jA1 VAL 440 HG23 0.11 -0.01 -0.19 -0.04 0.95 0.82 1x2jA1 GLU 441 H 0.11 0.60 0.36 -0.55 8.60 9.13 1x2jA1 GLU 441 HA 0.12 0.14 0.89 -0.75 4.29 4.68 1x2jA1 GLU 441 HB2 0.23 -0.02 -0.13 -0.04 2.09 2.13 1x2jA1 GLU 441 HB3 0.02 -0.00 -0.13 -0.04 1.99 1.83 1x2jA1 GLU 441 HG2 -0.15 0.08 -0.07 -0.04 2.34 2.16 1x2jA1 GLU 441 HG3 -0.37 0.01 -0.12 -0.04 2.34 1.82 1x2jA1 ARG 442 H 0.20 0.65 0.32 -0.55 8.46 9.07 1x2jA1 ARG 442 HA -0.20 0.35 1.00 -0.75 4.34 4.74 1x2jA1 ARG 442 HB2 -0.59 -0.04 -0.17 -0.04 1.90 1.05 1x2jA1 ARG 442 HB3 -0.13 0.04 0.06 -0.04 1.80 1.73 1x2jA1 ARG 442 HG2 -0.31 0.02 -0.39 -0.04 1.67 0.95 1x2jA1 ARG 442 HG3 -0.86 -0.02 -0.22 -0.04 1.67 0.53 1x2jA1 ARG 442 HD2 -0.28 -0.03 -0.12 -0.04 3.22 2.75 1x2jA1 ARG 442 HD3 -0.17 0.01 -0.12 -0.04 3.22 2.90 1x2jA1 TYR 443 H -0.32 0.66 0.35 -0.55 8.29 8.43 1x2jA1 TYR 443 HA -0.85 0.29 0.81 -0.75 4.56 4.05 1x2jA1 TYR 443 HB2 -3.52 0.01 -0.06 -0.04 3.06 -0.55 1x2jA1 TYR 443 HB3 -1.00 -0.12 0.15 -0.04 2.98 1.97 1x2jA1 TYR 443 HD2 -1.29 -0.03 -0.32 -0.04 7.15 5.46 1x2jA1 TYR 443 HE2 -0.26 -0.01 -0.23 -0.04 6.85 6.31 1x2jA1 GLU 444 H -0.86 0.73 0.31 -0.55 8.60 8.23 1x2jA1 GLU 444 HA -0.22 0.20 0.81 -0.75 4.29 4.33 1x2jA1 GLU 444 HB2 -0.31 -0.05 0.21 -0.04 2.09 1.91 1x2jA1 GLU 444 HB3 -0.17 -0.07 0.07 -0.04 1.99 1.77 1x2jA1 GLU 444 HG2 -0.17 0.03 -0.07 -0.04 2.34 2.09 1x2jA1 GLU 444 HG3 -0.20 0.04 -0.22 -0.04 2.34 1.92 1x2jA1 PRO 445 HA -0.41 0.08 0.35 -0.51 4.44 3.94 1x2jA1 PRO 445 HB2 -0.04 0.01 0.08 -0.04 2.28 2.28 1x2jA1 PRO 445 HB3 0.11 0.05 0.03 -0.04 2.02 2.16 1x2jA1 PRO 445 HG2 -0.12 0.15 0.12 -0.04 2.03 2.14 1x2jA1 PRO 445 HG3 -0.12 -0.02 -0.02 -0.04 2.03 1.83 1x2jA1 PRO 445 HD2 -0.16 0.18 0.32 -0.04 3.68 3.98 1x2jA1 PRO 445 HD3 -0.30 0.31 0.17 -0.04 3.65 3.79 1x2jA1 GLU 446 H -0.12 0.14 -0.02 -0.55 8.60 8.05 1x2jA1 GLU 446 HA -0.04 0.14 0.43 -0.75 4.29 4.07 1x2jA1 GLU 446 HB2 -0.05 -0.03 0.08 -0.04 2.09 2.05 1x2jA1 GLU 446 HB3 -0.03 0.04 0.02 -0.04 1.99 1.98 1x2jA1 GLU 446 HG2 -0.04 -0.05 0.05 -0.04 2.34 2.26 1x2jA1 GLU 446 HG3 -0.03 0.01 0.03 -0.04 2.34 2.32 1x2jA1 ARG 447 H -0.16 0.02 -0.30 -0.55 8.46 7.47 1x2jA1 ARG 447 HA -0.05 0.13 0.53 -0.75 4.34 4.19 1x2jA1 ARG 447 HB2 -0.13 -0.03 0.04 -0.04 1.90 1.74 1x2jA1 ARG 447 HB3 -0.05 0.03 0.03 -0.04 1.80 1.77 1x2jA1 ARG 447 HG2 -0.03 0.04 -0.02 -0.04 1.67 1.61 1x2jA1 ARG 447 HG3 -0.05 -0.09 -0.10 -0.04 1.67 1.39 1x2jA1 ARG 447 HD2 -0.03 0.03 -0.02 -0.04 3.22 3.16 1x2jA1 ARG 447 HD3 -0.03 0.00 -0.03 -0.04 3.22 3.13 1x2jA1 ASP 448 H -0.25 0.21 -0.36 -0.55 8.40 7.45 1x2jA1 ASP 448 HA -0.20 -0.02 0.30 -0.75 4.63 3.96 1x2jA1 ASP 448 HB2 0.05 0.08 -0.00 -0.04 2.71 2.79 1x2jA1 ASP 448 HB3 0.02 0.11 0.08 -0.04 2.70 2.88 1x2jA1 GLU 449 H -0.53 0.24 0.05 -0.55 8.60 7.82 1x2jA1 GLU 449 HA -0.01 0.22 0.99 -0.75 4.29 4.74 1x2jA1 GLU 449 HB2 -0.11 -0.11 -0.07 -0.04 2.09 1.76 1x2jA1 GLU 449 HB3 -0.22 0.09 -0.04 -0.04 1.99 1.78 1x2jA1 GLU 449 HG2 -0.00 0.09 -0.13 -0.04 2.34 2.26 1x2jA1 GLU 449 HG3 -0.05 0.14 -0.52 -0.04 2.34 1.87 1x2jA1 TRP 450 H 0.16 0.22 0.12 -0.55 7.97 7.92 1x2jA1 TRP 450 HA -0.05 0.30 0.97 -0.75 4.62 5.08 1x2jA1 TRP 450 HB2 -0.06 0.06 -0.00 -0.04 3.23 3.19 1x2jA1 TRP 450 HB3 -0.05 -0.07 -0.12 -0.04 3.23 2.94 1x2jA1 TRP 450 HD1 0.06 0.04 -0.47 -0.04 7.22 6.80 1x2jA1 TRP 450 HE1 -0.21 0.38 -0.20 -0.04 10.20 10.12 1x2jA1 TRP 450 HE3 -0.01 -0.04 -0.48 -0.04 7.59 7.02 1x2jA1 TRP 450 HZ2 -0.25 0.01 -0.15 -0.04 7.44 7.01 1x2jA1 TRP 450 HZ3 -0.02 0.12 -0.21 -0.04 7.13 6.99 1x2jA1 TRP 450 HH2 -0.06 -0.01 -0.21 -0.04 7.19 6.87 1x2jA1 HIS 451 H 0.20 0.55 0.29 -0.55 8.41 8.90 1x2jA1 HIS 451 HA 0.11 0.12 0.64 -0.75 4.63 4.74 1x2jA1 HIS 451 HB2 0.02 -0.01 0.00 -0.04 3.26 3.24 1x2jA1 HIS 451 HB3 0.04 0.07 0.05 -0.04 3.20 3.32 1x2jA1 HIS 451 HD2 -0.05 -0.00 -0.21 -0.04 6.97 6.66 1x2jA1 HIS 451 HE1 0.02 -0.03 -0.02 -0.04 7.75 7.68 1x2jA1 LEU 452 H 0.13 0.11 0.14 -0.55 8.37 8.20 1x2jA1 LEU 452 HA 0.09 0.06 0.78 -0.75 4.35 4.52 1x2jA1 LEU 452 HB2 0.07 -0.05 0.15 -0.04 1.64 1.77 1x2jA1 LEU 452 HB3 0.06 0.18 0.10 -0.04 1.64 1.94 1x2jA1 LEU 452 HG 0.02 -0.13 0.02 -0.04 1.64 1.50 1x2jA1 LEU 452 HD13 0.00 0.00 0.02 -0.04 0.93 0.91 1x2jA1 LEU 452 HD23 -0.03 0.04 -0.06 -0.04 0.89 0.79 1x2jA1 VAL 453 H 0.11 0.55 0.31 -0.55 8.24 8.66 1x2jA1 VAL 453 HA 0.13 0.16 0.69 -0.75 4.13 4.36 1x2jA1 VAL 453 HB 0.22 -0.12 0.14 -0.04 2.12 2.32 1x2jA1 VAL 453 HG13 0.11 0.01 -0.15 -0.04 0.97 0.90 1x2jA1 VAL 453 HG23 0.08 0.03 -0.22 -0.04 0.95 0.80 1x2jA1 ALA 454 H 0.28 0.07 0.06 -0.55 8.40 8.26 1x2jA1 ALA 454 HA 0.19 0.09 0.57 -0.75 4.34 4.44 1x2jA1 ALA 454 HB3 0.38 0.02 0.01 -0.04 1.41 1.78 1x2jA1 PRO 455 HA 0.03 0.05 0.55 -0.51 4.44 4.57 1x2jA1 PRO 455 HB2 -0.05 0.11 -0.13 -0.04 2.28 2.17 1x2jA1 PRO 455 HB3 0.01 -0.13 -0.03 -0.04 2.02 1.83 1x2jA1 PRO 455 HG2 0.05 0.07 0.01 -0.04 2.03 2.12 1x2jA1 PRO 455 HG3 0.04 -0.02 0.04 -0.04 2.03 2.04 1x2jA1 PRO 455 HD2 0.14 0.06 0.24 -0.04 3.68 4.07 1x2jA1 PRO 455 HD3 0.10 0.18 0.21 -0.04 3.65 4.09 1x2jA1 MET 456 H -0.41 0.57 0.20 -0.55 8.47 8.28 1x2jA1 MET 456 HA -1.69 0.01 0.43 -0.75 4.52 2.52 1x2jA1 MET 456 HB2 -0.44 0.17 0.15 -0.04 2.15 1.99 1x2jA1 MET 456 HB3 -0.60 -0.19 0.08 -0.04 2.03 1.28 1x2jA1 MET 456 HG2 -2.67 -0.06 -0.06 -0.04 2.63 -0.19 1x2jA1 MET 456 HG3 -0.95 0.06 0.01 -0.04 2.56 1.63 1x2jA1 MET 456 HE3 -0.15 0.06 0.05 -0.04 2.10 2.01 1x2jA1 LEU 457 H -0.27 0.08 0.05 -0.55 8.37 7.69 1x2jA1 LEU 457 HA -0.04 0.16 0.55 -0.75 4.35 4.26 1x2jA1 LEU 457 HB2 -0.01 -0.03 -0.08 -0.04 1.64 1.48 1x2jA1 LEU 457 HB3 0.01 0.00 0.06 -0.04 1.64 1.67 1x2jA1 LEU 457 HG 0.13 -0.07 -0.07 -0.04 1.64 1.59 1x2jA1 LEU 457 HD13 0.13 0.04 -0.12 -0.04 0.93 0.95 1x2jA1 LEU 457 HD23 0.10 0.05 -0.03 -0.04 0.89 0.97 1x2jA1 THR 458 H -0.21 0.12 -0.32 -0.55 8.28 7.31 1x2jA1 THR 458 HA -0.08 0.16 0.76 -0.75 4.39 4.47 1x2jA1 THR 458 HB -0.11 0.01 -0.21 -0.04 4.32 3.97 1x2jA1 THR 458 HG23 -0.07 0.07 -0.16 -0.04 1.22 1.02 1x2jA1 ARG 459 H -0.08 0.11 0.06 -0.55 8.46 8.00 1x2jA1 ARG 459 HA -0.05 0.11 0.34 -0.75 4.34 3.98 1x2jA1 ARG 459 HB2 -0.09 -0.04 0.11 -0.04 1.90 1.83 1x2jA1 ARG 459 HB3 -0.01 0.07 -0.26 -0.04 1.80 1.55 1x2jA1 ARG 459 HG2 -0.01 -0.06 -0.09 -0.04 1.67 1.48 1x2jA1 ARG 459 HG3 -0.04 -0.08 -0.04 -0.04 1.67 1.46 1x2jA1 ARG 459 HD2 -0.06 -0.04 0.06 -0.04 3.22 3.15 1x2jA1 ARG 459 HD3 -0.01 0.08 0.09 -0.04 3.22 3.35 1x2jA1 ARG 460 H -0.02 0.64 0.19 -0.55 8.46 8.72 1x2jA1 ARG 460 HA -0.02 0.15 0.81 -0.75 4.34 4.52 1x2jA1 ARG 460 HB2 -0.03 -0.05 0.00 -0.04 1.90 1.79 1x2jA1 ARG 460 HB3 0.01 0.06 -0.10 -0.04 1.80 1.73 1x2jA1 ARG 460 HG2 -0.05 0.02 -0.40 -0.04 1.67 1.20 1x2jA1 ARG 460 HG3 -0.10 0.03 -0.71 -0.04 1.67 0.86 1x2jA1 ARG 460 HD2 -0.09 -0.07 -0.20 -0.04 3.22 2.81 1x2jA1 ARG 460 HD3 -0.02 0.26 -0.25 -0.04 3.22 3.17 1x2jA1 ILE 461 H 0.10 0.55 0.33 -0.55 8.25 8.68 1x2jA1 ILE 461 HA 0.07 0.17 0.98 -0.75 4.18 4.64 1x2jA1 ILE 461 HB 0.07 0.03 0.14 -0.04 1.89 2.09 1x2jA1 ILE 461 HG12 0.39 0.13 0.04 -0.04 1.49 2.01 1x2jA1 ILE 461 HG13 0.22 -0.05 -0.24 -0.04 1.21 1.10 1x2jA1 ILE 461 HG23 0.08 0.07 -0.29 -0.04 0.93 0.75 1x2jA1 ILE 461 HD13 0.24 -0.00 -0.10 -0.04 0.88 0.97 1x2jA1 GLY 462 H 0.07 0.69 0.40 -0.55 8.43 9.04 1x2jA1 GLY 462 HA2 0.06 0.08 0.38 -0.51 4.01 4.01 1x2jA1 GLY 462 HA3 0.08 -0.11 0.54 -0.51 4.01 4.01 1x2jA1 VAL 463 H 0.07 0.20 -0.19 -0.55 8.24 7.77 1x2jA1 VAL 463 HA 0.07 0.18 0.26 -0.75 4.13 3.89 1x2jA1 VAL 463 HB 0.04 -0.04 -0.27 -0.04 2.12 1.82 1x2jA1 VAL 463 HG13 0.06 -0.01 -0.11 -0.04 0.97 0.87 1x2jA1 VAL 463 HG23 0.06 0.04 -0.30 -0.04 0.95 0.71 1x2jA1 GLY 464 H 0.09 0.58 0.24 -0.55 8.43 8.79 1x2jA1 GLY 464 HA2 0.11 0.16 0.82 -0.51 4.01 4.60 1x2jA1 GLY 464 HA3 0.12 0.01 0.28 -0.51 4.01 3.91 1x2jA1 VAL 465 H 0.14 0.26 0.27 -0.55 8.24 8.37 1x2jA1 VAL 465 HA 0.19 0.44 1.07 -0.75 4.13 5.07 1x2jA1 VAL 465 HB 0.15 -0.07 -0.03 -0.04 2.12 2.14 1x2jA1 VAL 465 HG13 0.17 -0.00 -0.38 -0.04 0.97 0.72 1x2jA1 VAL 465 HG23 0.16 0.01 -0.35 -0.04 0.95 0.73 1x2jA1 ALA 466 H 0.22 0.48 0.30 -0.55 8.40 8.86 1x2jA1 ALA 466 HA 0.15 0.15 0.60 -0.75 4.34 4.49 1x2jA1 ALA 466 HB3 0.15 0.03 -0.20 -0.04 1.41 1.35 1x2jA1 VAL 467 H 0.13 0.22 0.23 -0.55 8.24 8.27 1x2jA1 VAL 467 HA 0.15 0.34 1.09 -0.75 4.13 4.95 1x2jA1 VAL 467 HB 0.08 -0.01 0.22 -0.04 2.12 2.37 1x2jA1 VAL 467 HG13 0.03 0.00 -0.14 -0.04 0.97 0.82 1x2jA1 VAL 467 HG23 0.04 -0.00 -0.27 -0.04 0.95 0.67 1x2jA1 LEU 468 H 0.21 0.68 0.25 -0.55 8.37 8.98 1x2jA1 LEU 468 HA 0.09 0.11 0.74 -0.75 4.35 4.53 1x2jA1 LEU 468 HB2 0.06 0.03 -0.15 -0.04 1.64 1.54 1x2jA1 LEU 468 HB3 0.15 0.03 0.01 -0.04 1.64 1.79 1x2jA1 LEU 468 HG 0.06 0.00 -0.23 -0.04 1.64 1.43 1x2jA1 LEU 468 HD13 0.06 -0.02 0.06 -0.04 0.93 0.99 1x2jA1 LEU 468 HD23 -0.01 -0.02 -0.22 -0.04 0.89 0.60 1x2jA1 ASN 469 H 0.06 0.17 0.12 -0.55 8.53 8.33 1x2jA1 ASN 469 HA 0.04 0.03 0.35 -0.75 4.76 4.42 1x2jA1 ASN 469 HB2 0.05 -0.03 -0.10 -0.04 2.88 2.75 1x2jA1 ASN 469 HB3 0.07 0.20 -0.08 -0.04 2.79 2.93 1x2jA1 ASN 469 HD21 0.03 -0.00 0.02 -0.04 7.03 7.04 1x2jA1 ASN 469 HD22 0.05 0.03 0.01 -0.04 7.74 7.79 1x2jA1 ARG 470 H 0.03 0.01 -0.22 -0.55 8.46 7.73 1x2jA1 ARG 470 HA -0.00 -0.04 0.25 -0.75 4.34 3.79 1x2jA1 ARG 470 HB2 0.00 0.16 -0.23 -0.04 1.90 1.80 1x2jA1 ARG 470 HB3 -0.01 0.00 0.22 -0.04 1.80 1.97 1x2jA1 ARG 470 HG2 0.03 -0.08 0.07 -0.04 1.67 1.65 1x2jA1 ARG 470 HG3 0.02 -0.07 -0.03 -0.04 1.67 1.56 1x2jA1 ARG 470 HD2 0.02 -0.02 0.01 -0.04 3.22 3.19 1x2jA1 ARG 470 HD3 0.02 0.04 -0.04 -0.04 3.22 3.20 1x2jA1 LEU 471 H -0.01 0.29 -0.35 -0.55 8.37 7.75 1x2jA1 LEU 471 HA -0.32 0.22 0.82 -0.75 4.35 4.31 1x2jA1 LEU 471 HB2 -0.03 0.07 0.08 -0.04 1.64 1.71 1x2jA1 LEU 471 HB3 -0.58 -0.01 0.01 -0.04 1.64 1.02 1x2jA1 LEU 471 HG -0.05 0.17 -0.21 -0.04 1.64 1.51 1x2jA1 LEU 471 HD13 0.03 -0.02 -0.03 -0.04 0.93 0.87 1x2jA1 LEU 471 HD23 -0.24 0.02 0.11 -0.04 0.89 0.73 1x2jA1 LEU 472 H -0.47 0.46 0.25 -0.55 8.37 8.06 1x2jA1 LEU 472 HA -0.07 0.17 0.88 -0.75 4.35 4.58 1x2jA1 LEU 472 HB2 -0.32 -0.03 -0.10 -0.04 1.64 1.15 1x2jA1 LEU 472 HB3 -0.37 -0.04 0.08 -0.04 1.64 1.27 1x2jA1 LEU 472 HG 0.03 0.09 -0.12 -0.04 1.64 1.60 1x2jA1 LEU 472 HD13 -0.14 -0.02 -0.20 -0.04 0.93 0.53 1x2jA1 LEU 472 HD23 0.15 -0.00 -0.47 -0.04 0.89 0.53 1x2jA1 TYR 473 H 0.22 0.72 0.38 -0.55 8.29 9.06 1x2jA1 TYR 473 HA 0.15 0.27 1.11 -0.75 4.56 5.33 1x2jA1 TYR 473 HB2 0.09 -0.04 0.10 -0.04 3.06 3.18 1x2jA1 TYR 473 HB3 0.10 0.03 -0.05 -0.04 2.98 3.02 1x2jA1 TYR 473 HD2 -0.01 0.08 -0.13 -0.04 7.15 7.05 1x2jA1 TYR 473 HE2 0.02 0.04 -0.10 -0.04 6.85 6.77 1x2jA1 ALA 474 H 0.37 0.64 0.33 -0.55 8.40 9.20 1x2jA1 ALA 474 HA 0.20 0.30 0.83 -0.75 4.34 4.92 1x2jA1 ALA 474 HB3 0.11 -0.02 -0.04 -0.04 1.41 1.43 1x2jA1 VAL 475 H 0.14 0.71 0.22 -0.55 8.24 8.76 1x2jA1 VAL 475 HA 0.11 0.10 0.96 -0.75 4.13 4.55 1x2jA1 VAL 475 HB 0.15 -0.01 0.04 -0.04 2.12 2.27 1x2jA1 VAL 475 HG13 0.07 0.00 -0.20 -0.04 0.97 0.79 1x2jA1 VAL 475 HG23 0.30 -0.01 -0.34 -0.04 0.95 0.85 1x2jA1 GLY 476 H 0.00 0.57 0.24 -0.55 8.43 8.70 1x2jA1 GLY 476 HA2 -0.02 0.01 0.31 -0.51 4.01 3.80 1x2jA1 GLY 476 HA3 -0.00 0.13 0.55 -0.51 4.01 4.18 1x2jA1 GLY 477 H 0.05 0.64 0.63 -0.55 8.43 9.21 1x2jA1 GLY 477 HA2 0.10 0.06 0.42 -0.51 4.01 4.08 1x2jA1 GLY 477 HA3 0.07 0.14 0.81 -0.51 4.01 4.52 1x2jA1 PHE 478 H 0.16 0.43 0.36 -0.55 8.34 8.73 1x2jA1 PHE 478 HA -0.02 0.21 0.86 -0.75 4.62 4.91 1x2jA1 PHE 478 HB2 0.03 -0.00 -0.14 -0.04 3.15 2.99 1x2jA1 PHE 478 HB3 0.03 0.01 0.03 -0.04 3.06 3.10 1x2jA1 PHE 478 HD2 0.04 0.03 -0.37 -0.04 7.28 6.94 1x2jA1 PHE 478 HE2 0.02 0.12 -0.39 -0.04 7.38 7.09 1x2jA1 PHE 478 HZ -0.04 0.26 -0.31 -0.04 7.32 7.18 1x2jA1 ASP 479 H -0.58 0.46 0.18 -0.55 8.40 7.92 1x2jA1 ASP 479 HA -0.31 0.29 0.64 -0.75 4.63 4.50 1x2jA1 ASP 479 HB2 -0.23 -0.01 0.20 -0.04 2.71 2.63 1x2jA1 ASP 479 HB3 -0.19 0.12 0.06 -0.04 2.70 2.65 1x2jA1 GLY 480 H -2.19 0.09 -0.31 -0.55 8.43 5.47 1x2jA1 GLY 480 HA2 -1.39 0.06 0.24 -0.51 4.01 2.41 1x2jA1 GLY 480 HA3 -0.95 0.25 0.79 -0.51 4.01 3.58 1x2jA1 THR 481 H -0.63 -0.04 -0.23 -0.55 8.28 6.83 1x2jA1 THR 481 HA -0.05 0.26 0.95 -0.75 4.39 4.80 1x2jA1 THR 481 HB -0.16 -0.04 0.03 -0.04 4.32 4.12 1x2jA1 THR 481 HG23 -0.03 0.01 -0.11 -0.04 1.22 1.04 1x2jA1 ASN 482 H -0.27 0.02 0.14 -0.55 8.53 7.87 1x2jA1 ASN 482 HA 0.14 0.27 1.09 -0.75 4.76 5.50 1x2jA1 ASN 482 HB2 -0.06 -0.06 0.04 -0.04 2.88 2.75 1x2jA1 ASN 482 HB3 0.01 0.21 0.02 -0.04 2.79 2.98 1x2jA1 ASN 482 HD21 -0.03 0.03 -0.07 -0.04 7.03 6.92 1x2jA1 ASN 482 HD22 -0.05 -0.01 -0.04 -0.04 7.74 7.59 1x2jA1 ARG 483 H 0.17 0.17 0.13 -0.55 8.46 8.37 1x2jA1 ARG 483 HA 0.28 0.19 0.80 -0.75 4.34 4.86 1x2jA1 ARG 483 HB2 0.08 0.00 -0.01 -0.04 1.90 1.93 1x2jA1 ARG 483 HB3 0.07 0.04 -0.14 -0.04 1.80 1.73 1x2jA1 ARG 483 HG2 0.14 0.02 -0.04 -0.04 1.67 1.75 1x2jA1 ARG 483 HG3 0.32 -0.06 -0.05 -0.04 1.67 1.84 1x2jA1 ARG 483 HD2 0.06 0.02 -0.09 -0.04 3.22 3.18 1x2jA1 ARG 483 HD3 0.11 -0.08 -0.23 -0.04 3.22 2.98 1x2jA1 LEU 484 H 0.06 0.65 0.20 -0.55 8.37 8.74 1x2jA1 LEU 484 HA -0.01 0.17 0.91 -0.75 4.35 4.66 1x2jA1 LEU 484 HB2 -0.00 0.02 -0.15 -0.04 1.64 1.47 1x2jA1 LEU 484 HB3 -0.02 -0.17 -0.02 -0.04 1.64 1.39 1x2jA1 LEU 484 HG -0.00 0.03 -0.33 -0.04 1.64 1.29 1x2jA1 LEU 484 HD13 -0.04 0.05 -0.30 -0.04 0.93 0.59 1x2jA1 LEU 484 HD23 -0.05 -0.00 -0.24 -0.04 0.89 0.56 1x2jA1 ASN 485 H -0.04 0.18 0.17 -0.55 8.53 8.29 1x2jA1 ASN 485 HA -0.13 0.26 0.98 -0.75 4.76 5.12 1x2jA1 ASN 485 HB2 -0.18 0.09 -0.15 -0.04 2.88 2.61 1x2jA1 ASN 485 HB3 -0.09 -0.09 -0.31 -0.04 2.79 2.26 1x2jA1 ASN 485 HD21 -0.04 -0.04 -0.08 -0.04 7.03 6.83 1x2jA1 ASN 485 HD22 -0.07 0.11 -0.20 -0.04 7.74 7.54 1x2jA1 SER 486 H -0.04 -0.03 0.01 -0.55 8.46 7.85 1x2jA1 SER 486 HA -0.02 0.12 0.34 -0.75 4.49 4.18 1x2jA1 SER 486 HB2 0.01 0.07 0.09 -0.04 3.95 4.09 1x2jA1 SER 486 HB3 -0.01 -0.03 0.08 -0.04 3.93 3.93 1x2jA1 ALA 487 H 0.06 0.35 0.23 -0.55 8.40 8.50 1x2jA1 ALA 487 HA 0.09 0.23 0.74 -0.75 4.34 4.64 1x2jA1 ALA 487 HB3 0.19 0.02 -0.03 -0.04 1.41 1.56 1x2jA1 GLU 488 H 0.20 0.67 0.38 -0.55 8.60 9.30 1x2jA1 GLU 488 HA 0.20 0.09 0.84 -0.75 4.29 4.68 1x2jA1 GLU 488 HB2 0.38 0.03 -0.09 -0.04 2.09 2.36 1x2jA1 GLU 488 HB3 0.14 -0.01 -0.17 -0.04 1.99 1.92 1x2jA1 GLU 488 HG2 0.02 0.07 -0.07 -0.04 2.34 2.31 1x2jA1 GLU 488 HG3 0.07 0.00 -0.16 -0.04 2.34 2.21 1x2jA1 CYS 489 H 0.29 0.69 0.35 -0.55 8.50 9.28 1x2jA1 CYS 489 HA -0.29 0.31 1.01 -0.75 4.58 4.86 1x2jA1 CYS 489 HB2 -0.16 -0.03 -0.18 -0.04 2.97 2.55 1x2jA1 CYS 489 HB3 -0.04 0.02 0.04 -0.04 2.97 2.95 1x2jA1 TYR 490 H -0.72 0.70 0.36 -0.55 8.29 8.08 1x2jA1 TYR 490 HA -1.01 0.28 0.90 -0.75 4.56 3.98 1x2jA1 TYR 490 HB2 -3.31 0.02 -0.08 -0.04 3.06 -0.35 1x2jA1 TYR 490 HB3 -1.11 -0.08 0.13 -0.04 2.98 1.88 1x2jA1 TYR 490 HD2 -1.27 -0.01 -0.27 -0.04 7.15 5.56 1x2jA1 TYR 490 HE2 -0.09 0.00 -0.20 -0.04 6.85 6.52 1x2jA1 TYR 491 H -0.64 0.67 0.24 -0.55 8.29 8.01 1x2jA1 TYR 491 HA -0.38 0.17 0.68 -0.75 4.56 4.28 1x2jA1 TYR 491 HB2 -0.31 0.03 0.18 -0.04 3.06 2.91 1x2jA1 TYR 491 HB3 -0.23 -0.03 0.06 -0.04 2.98 2.74 1x2jA1 TYR 491 HD2 -0.17 0.09 -0.04 -0.04 7.15 6.99 1x2jA1 TYR 491 HE2 -0.04 0.03 -0.06 -0.04 6.85 6.74 1x2jA1 PRO 492 HA -0.57 0.03 0.30 -0.51 4.44 3.69 1x2jA1 PRO 492 HB2 -0.05 0.03 0.06 -0.04 2.28 2.29 1x2jA1 PRO 492 HB3 0.09 0.04 0.05 -0.04 2.02 2.16 1x2jA1 PRO 492 HG2 -0.09 0.14 0.12 -0.04 2.03 2.16 1x2jA1 PRO 492 HG3 -0.12 -0.01 0.01 -0.04 2.03 1.87 1x2jA1 PRO 492 HD2 -0.21 0.16 0.32 -0.04 3.68 3.91 1x2jA1 PRO 492 HD3 -0.44 0.35 0.34 -0.04 3.65 3.86 1x2jA1 GLU 493 H -0.11 0.15 -0.13 -0.55 8.60 7.96 1x2jA1 GLU 493 HA -0.04 0.11 0.33 -0.75 4.29 3.93 1x2jA1 GLU 493 HB2 -0.03 0.03 0.08 -0.04 2.09 2.13 1x2jA1 GLU 493 HB3 -0.03 -0.00 0.08 -0.04 1.99 2.00 1x2jA1 GLU 493 HG2 -0.05 0.02 -0.15 -0.04 2.34 2.12 1x2jA1 GLU 493 HG3 -0.03 0.02 -0.05 -0.04 2.34 2.24 1x2jA1 ARG 494 H -0.15 0.29 -0.34 -0.55 8.46 7.71 1x2jA1 ARG 494 HA -0.05 0.27 1.07 -0.75 4.34 4.89 1x2jA1 ARG 494 HB2 -0.09 -0.01 0.02 -0.04 1.90 1.78 1x2jA1 ARG 494 HB3 -0.06 0.01 0.08 -0.04 1.80 1.79 1x2jA1 ARG 494 HG2 -0.05 0.11 -0.08 -0.04 1.67 1.61 1x2jA1 ARG 494 HG3 -0.07 -0.10 -0.21 -0.04 1.67 1.26 1x2jA1 ARG 494 HD2 -0.10 -0.01 -0.03 -0.04 3.22 3.04 1x2jA1 ARG 494 HD3 -0.05 0.01 -0.01 -0.04 3.22 3.13 1x2jA1 ASN 495 H -0.19 0.32 -0.17 -0.55 8.53 7.94 1x2jA1 ASN 495 HA -0.07 -0.06 0.26 -0.75 4.76 4.14 1x2jA1 ASN 495 HB2 0.07 0.06 -0.01 -0.04 2.88 2.95 1x2jA1 ASN 495 HB3 0.06 0.13 -0.03 -0.04 2.79 2.91 1x2jA1 ASN 495 HD21 0.15 -0.05 0.02 -0.04 7.03 7.11 1x2jA1 ASN 495 HD22 0.10 0.06 0.05 -0.04 7.74 7.90 1x2jA1 GLU 496 H -0.43 0.20 -0.05 -0.55 8.60 7.77 1x2jA1 GLU 496 HA 0.14 0.21 0.92 -0.75 4.29 4.81 1x2jA1 GLU 496 HB2 0.01 0.20 -0.24 -0.04 2.09 2.02 1x2jA1 GLU 496 HB3 -0.05 -0.14 -0.10 -0.04 1.99 1.66 1x2jA1 GLU 496 HG2 0.08 -0.01 -0.44 -0.04 2.34 1.92 1x2jA1 GLU 496 HG3 0.09 0.03 0.01 -0.04 2.34 2.43 1x2jA1 TRP 497 H 0.41 0.24 0.15 -0.55 7.97 8.22 1x2jA1 TRP 497 HA 0.18 0.32 1.13 -0.75 4.62 5.50 1x2jA1 TRP 497 HB2 0.11 0.04 0.04 -0.04 3.23 3.38 1x2jA1 TRP 497 HB3 0.10 -0.07 -0.09 -0.04 3.23 3.14 1x2jA1 TRP 497 HD1 0.18 0.09 -0.40 -0.04 7.22 7.05 1x2jA1 TRP 497 HE1 -0.03 0.40 -0.32 -0.04 10.20 10.22 1x2jA1 TRP 497 HE3 0.05 -0.02 -0.45 -0.04 7.59 7.14 1x2jA1 TRP 497 HZ2 -0.17 0.02 -0.19 -0.04 7.44 7.06 1x2jA1 TRP 497 HZ3 -0.00 0.04 -0.26 -0.04 7.13 6.87 1x2jA1 TRP 497 HH2 -0.04 0.00 -0.26 -0.04 7.19 6.85 1x2jA1 ARG 498 H 0.40 0.66 0.36 -0.55 8.46 9.32 1x2jA1 ARG 498 HA 0.19 0.15 0.88 -0.75 4.34 4.80 1x2jA1 ARG 498 HB2 0.29 -0.02 0.05 -0.04 1.90 2.18 1x2jA1 ARG 498 HB3 0.12 0.08 0.08 -0.04 1.80 2.04 1x2jA1 ARG 498 HG2 0.04 0.06 -0.07 -0.04 1.67 1.65 1x2jA1 ARG 498 HG3 0.06 -0.06 -0.38 -0.04 1.67 1.25 1x2jA1 ARG 498 HD2 -0.33 -0.01 -0.06 -0.04 3.22 2.78 1x2jA1 ARG 498 HD3 -0.07 0.02 -0.02 -0.04 3.22 3.11 1x2jA1 MET 499 H 0.13 0.11 0.16 -0.55 8.47 8.33 1x2jA1 MET 499 HA 0.15 0.07 0.71 -0.75 4.52 4.69 1x2jA1 MET 499 HB2 0.09 -0.04 0.11 -0.04 2.15 2.27 1x2jA1 MET 499 HB3 0.09 0.17 0.15 -0.04 2.03 2.40 1x2jA1 MET 499 HG2 0.08 -0.05 0.09 -0.04 2.63 2.72 1x2jA1 MET 499 HG3 0.06 0.01 0.05 -0.04 2.56 2.63 1x2jA1 MET 499 HE3 0.04 0.07 -0.01 -0.04 2.10 2.16 1x2jA1 ILE 500 H 0.14 0.56 0.28 -0.55 8.25 8.67 1x2jA1 ILE 500 HA 0.15 0.19 0.73 -0.75 4.18 4.50 1x2jA1 ILE 500 HB -0.03 -0.08 0.08 -0.04 1.89 1.81 1x2jA1 ILE 500 HG12 0.12 -0.10 -0.51 -0.04 1.49 0.96 1x2jA1 ILE 500 HG13 0.09 0.21 -0.37 -0.04 1.21 1.10 1x2jA1 ILE 500 HG23 0.21 -0.00 -0.16 -0.04 0.93 0.93 1x2jA1 ILE 500 HD13 -0.60 -0.02 -0.18 -0.04 0.88 0.04 1x2jA1 THR 501 H 0.22 0.09 0.05 -0.55 8.28 8.09 1x2jA1 THR 501 HA 0.18 0.05 0.42 -0.75 4.39 4.29 1x2jA1 THR 501 HB 0.48 -0.10 -0.04 -0.04 4.32 4.61 1x2jA1 THR 501 HG23 0.31 0.06 0.00 -0.04 1.22 1.55 1x2jA1 PRO 502 HA 0.01 0.05 0.62 -0.51 4.44 4.62 1x2jA1 PRO 502 HB2 -0.07 0.11 -0.13 -0.04 2.28 2.15 1x2jA1 PRO 502 HB3 0.00 -0.11 0.01 -0.04 2.02 1.88 1x2jA1 PRO 502 HG2 0.03 0.05 -0.01 -0.04 2.03 2.07 1x2jA1 PRO 502 HG3 0.03 -0.02 0.03 -0.04 2.03 2.03 1x2jA1 PRO 502 HD2 0.12 0.04 0.22 -0.04 3.68 4.02 1x2jA1 PRO 502 HD3 0.09 0.14 0.20 -0.04 3.65 4.03 1x2jA1 MET 503 H -0.46 0.60 0.21 -0.55 8.47 8.28 1x2jA1 MET 503 HA -1.82 -0.00 0.32 -0.75 4.52 2.26 1x2jA1 MET 503 HB2 -0.51 0.15 0.13 -0.04 2.15 1.88 1x2jA1 MET 503 HB3 -0.71 -0.24 0.10 -0.04 2.03 1.14 1x2jA1 MET 503 HG2 -2.99 -0.06 -0.05 -0.04 2.63 -0.51 1x2jA1 MET 503 HG3 -1.04 0.07 0.00 -0.04 2.56 1.56 1x2jA1 MET 503 HE3 -0.20 0.06 0.03 -0.04 2.10 1.95 1x2jA1 ASN 504 H -0.44 0.07 0.08 -0.55 8.53 7.71 1x2jA1 ASN 504 HA -0.05 0.15 0.52 -0.75 4.76 4.62 1x2jA1 ASN 504 HB2 -0.24 -0.05 0.01 -0.04 2.88 2.56 1x2jA1 ASN 504 HB3 0.19 -0.00 0.03 -0.04 2.79 2.97 1x2jA1 ASN 504 HD21 -0.04 0.33 -0.11 -0.04 7.03 7.17 1x2jA1 ASN 504 HD22 -0.65 -0.09 -0.14 -0.04 7.74 6.81 1x2jA1 THR 505 H -0.24 0.08 -0.21 -0.55 8.28 7.37 1x2jA1 THR 505 HA -0.01 0.20 0.89 -0.75 4.39 4.71 1x2jA1 THR 505 HB -0.03 -0.00 -0.12 -0.04 4.32 4.12 1x2jA1 THR 505 HG23 0.01 0.07 -0.14 -0.04 1.22 1.12 1x2jA1 ILE 506 H -0.05 0.12 0.08 -0.55 8.25 7.85 1x2jA1 ILE 506 HA -0.07 0.09 0.32 -0.75 4.18 3.77 1x2jA1 ILE 506 HB -0.05 0.01 0.11 -0.04 1.89 1.91 1x2jA1 ILE 506 HG12 -0.04 -0.09 -0.15 -0.04 1.49 1.18 1x2jA1 ILE 506 HG13 -0.04 -0.02 -0.03 -0.04 1.21 1.08 1x2jA1 ILE 506 HG23 -0.02 -0.01 -0.43 -0.04 0.93 0.43 1x2jA1 ILE 506 HD13 -0.02 0.02 0.00 -0.04 0.88 0.83 1x2jA1 ARG 507 H -0.04 0.62 0.26 -0.55 8.46 8.74 1x2jA1 ARG 507 HA 0.00 0.19 0.76 -0.75 4.34 4.54 1x2jA1 ARG 507 HB2 -0.03 -0.05 0.07 -0.04 1.90 1.85 1x2jA1 ARG 507 HB3 0.01 0.02 -0.02 -0.04 1.80 1.77 1x2jA1 ARG 507 HG2 -0.02 0.03 -0.33 -0.04 1.67 1.31 1x2jA1 ARG 507 HG3 -0.09 0.07 -0.62 -0.04 1.67 0.99 1x2jA1 ARG 507 HD2 -0.09 -0.08 -0.15 -0.04 3.22 2.87 1x2jA1 ARG 507 HD3 -0.00 0.27 -0.21 -0.04 3.22 3.24 1x2jA1 SER 508 H 0.09 0.51 0.38 -0.55 8.46 8.89 1x2jA1 SER 508 HA 0.08 0.18 1.13 -0.75 4.49 5.12 1x2jA1 SER 508 HB2 0.11 0.03 0.08 -0.04 3.95 4.13 1x2jA1 SER 508 HB3 0.14 0.13 -0.07 -0.04 3.93 4.09 1x2jA1 GLY 509 H 0.07 0.78 0.39 -0.55 8.43 9.12 1x2jA1 GLY 509 HA2 0.06 0.12 0.41 -0.51 4.01 4.09 1x2jA1 GLY 509 HA3 0.06 -0.11 0.52 -0.51 4.01 3.96 1x2jA1 ALA 510 H 0.07 0.11 -0.28 -0.55 8.40 7.75 1x2jA1 ALA 510 HA 0.07 0.09 0.41 -0.75 4.34 4.15 1x2jA1 ALA 510 HB3 0.06 0.02 -0.19 -0.04 1.41 1.26 1x2jA1 GLY 511 H 0.09 0.61 0.22 -0.55 8.43 8.80 1x2jA1 GLY 511 HA2 0.12 0.18 0.75 -0.51 4.01 4.55 1x2jA1 GLY 511 HA3 0.12 -0.00 0.22 -0.51 4.01 3.84 1x2jA1 VAL 512 H 0.14 0.28 0.16 -0.55 8.24 8.27 1x2jA1 VAL 512 HA 0.19 0.43 0.99 -0.75 4.13 4.98 1x2jA1 VAL 512 HB 0.15 -0.12 -0.01 -0.04 2.12 2.10 1x2jA1 VAL 512 HG13 0.19 0.03 -0.39 -0.04 0.97 0.76 1x2jA1 VAL 512 HG23 0.15 0.01 -0.26 -0.04 0.95 0.81 1x2jA1 CYS 513 H 0.20 0.49 0.25 -0.55 8.50 8.90 1x2jA1 CYS 513 HA 0.14 0.19 0.69 -0.75 4.58 4.84 1x2jA1 CYS 513 HB2 0.10 -0.05 0.08 -0.04 2.97 3.06 1x2jA1 CYS 513 HB3 0.13 0.09 -0.31 -0.04 2.97 2.84 1x2jA1 VAL 514 H 0.10 0.22 0.23 -0.55 8.24 8.23 1x2jA1 VAL 514 HA 0.14 0.32 1.13 -0.75 4.13 4.97 1x2jA1 VAL 514 HB 0.09 -0.02 0.17 -0.04 2.12 2.31 1x2jA1 VAL 514 HG13 0.07 -0.00 -0.18 -0.04 0.97 0.82 1x2jA1 VAL 514 HG23 0.09 0.02 -0.34 -0.04 0.95 0.68 1x2jA1 LEU 515 H 0.17 0.69 0.14 -0.55 8.37 8.83 1x2jA1 LEU 515 HA -0.06 0.06 0.70 -0.75 4.35 4.30 1x2jA1 LEU 515 HB2 -0.30 -0.02 -0.37 -0.04 1.64 0.92 1x2jA1 LEU 515 HB3 -0.21 -0.02 -0.04 -0.04 1.64 1.34 1x2jA1 LEU 515 HG -0.24 -0.00 -0.21 -0.04 1.64 1.14 1x2jA1 LEU 515 HD13 -0.39 0.03 -0.12 -0.04 0.93 0.41 1x2jA1 LEU 515 HD23 -0.51 0.01 -0.02 -0.04 0.89 0.32 1x2jA1 HIS 516 H 0.08 0.15 0.12 -0.55 8.41 8.21 1x2jA1 HIS 516 HA 0.02 0.06 0.37 -0.75 4.63 4.33 1x2jA1 HIS 516 HB2 0.08 0.19 -0.01 -0.04 3.26 3.48 1x2jA1 HIS 516 HB3 0.02 -0.01 0.20 -0.04 3.20 3.37 1x2jA1 HIS 516 HD2 0.04 0.03 -0.06 -0.04 6.97 6.94 1x2jA1 HIS 516 HE1 -0.02 0.03 0.04 -0.04 7.75 7.75 1x2jA1 ASN 517 H 0.14 0.16 0.21 -0.55 8.53 8.49 1x2jA1 ASN 517 HA 0.03 0.23 0.82 -0.75 4.76 5.09 1x2jA1 ASN 517 HB2 0.01 -0.00 0.05 -0.04 2.88 2.90 1x2jA1 ASN 517 HB3 -0.03 -0.03 0.15 -0.04 2.79 2.84 1x2jA1 ASN 517 HD21 -0.04 0.05 0.02 -0.04 7.03 7.02 1x2jA1 ASN 517 HD22 -0.06 -0.05 0.08 -0.04 7.74 7.67 1x2jA1 CYS 518 H 0.09 0.48 -0.30 -0.55 8.50 8.22 1x2jA1 CYS 518 HA -0.18 0.31 1.23 -0.75 4.58 5.19 1x2jA1 CYS 518 HB2 0.00 0.05 -0.07 -0.04 2.97 2.91 1x2jA1 CYS 518 HB3 -0.34 -0.00 -0.27 -0.04 2.97 2.32 1x2jA1 ILE 519 H -0.24 0.55 0.30 -0.55 8.25 8.30 1x2jA1 ILE 519 HA 0.05 0.23 0.86 -0.75 4.18 4.57 1x2jA1 ILE 519 HB -0.26 -0.07 0.13 -0.04 1.89 1.65 1x2jA1 ILE 519 HG12 -0.36 -0.02 -0.06 -0.04 1.49 1.01 1x2jA1 ILE 519 HG13 -0.96 0.02 -0.10 -0.04 1.21 0.14 1x2jA1 ILE 519 HG23 0.10 0.02 -0.21 -0.04 0.93 0.79 1x2jA1 ILE 519 HD13 -0.18 0.01 -0.26 -0.04 0.88 0.41 1x2jA1 TYR 520 H 0.35 0.63 0.28 -0.55 8.29 8.99 1x2jA1 TYR 520 HA 0.15 0.21 0.89 -0.75 4.56 5.05 1x2jA1 TYR 520 HB2 0.08 -0.06 -0.04 -0.04 3.06 3.00 1x2jA1 TYR 520 HB3 0.10 0.03 -0.18 -0.04 2.98 2.88 1x2jA1 TYR 520 HD2 -0.02 0.03 -0.25 -0.04 7.15 6.88 1x2jA1 TYR 520 HE2 -0.11 0.07 -0.12 -0.04 6.85 6.64 1x2jA1 ALA 521 H 0.28 0.72 0.28 -0.55 8.40 9.13 1x2jA1 ALA 521 HA 0.19 0.27 0.81 -0.75 4.34 4.86 1x2jA1 ALA 521 HB3 0.08 -0.02 0.01 -0.04 1.41 1.44 1x2jA1 ALA 522 H 0.15 0.79 0.21 -0.55 8.40 9.00 1x2jA1 ALA 522 HA 0.10 0.16 1.05 -0.75 4.34 4.91 1x2jA1 ALA 522 HB3 0.14 -0.02 -0.02 -0.04 1.41 1.46 1x2jA1 GLY 523 H 0.00 0.62 0.13 -0.55 8.43 8.63 1x2jA1 GLY 523 HA2 -0.03 0.03 0.28 -0.51 4.01 3.78 1x2jA1 GLY 523 HA3 -0.00 0.11 0.55 -0.51 4.01 4.16 1x2jA1 GLY 524 H 0.05 0.65 0.60 -0.55 8.43 9.19 1x2jA1 GLY 524 HA2 0.08 0.05 0.23 -0.51 4.01 3.86 1x2jA1 GLY 524 HA3 0.06 0.12 0.70 -0.51 4.01 4.39 1x2jA1 TYR 525 H 0.15 0.43 0.38 -0.55 8.29 8.70 1x2jA1 TYR 525 HA 0.01 0.26 0.94 -0.75 4.56 5.01 1x2jA1 TYR 525 HB2 0.01 -0.01 -0.10 -0.04 3.06 2.93 1x2jA1 TYR 525 HB3 -0.02 0.01 0.11 -0.04 2.98 3.04 1x2jA1 TYR 525 HD2 -0.03 0.03 -0.31 -0.04 7.15 6.81 1x2jA1 TYR 525 HE2 -0.03 0.11 -0.31 -0.04 6.85 6.57 1x2jA1 ASP 526 H -0.42 0.40 0.21 -0.55 8.40 8.04 1x2jA1 ASP 526 HA -0.11 0.28 0.68 -0.75 4.63 4.72 1x2jA1 ASP 526 HB2 -0.10 -0.01 0.19 -0.04 2.71 2.75 1x2jA1 ASP 526 HB3 -0.09 0.09 0.03 -0.04 2.70 2.68 1x2jA1 GLY 527 H -1.26 0.08 -0.27 -0.55 8.43 6.43 1x2jA1 GLY 527 HA2 -0.13 0.03 0.26 -0.51 4.01 3.67 1x2jA1 GLY 527 HA3 -0.16 0.25 0.82 -0.51 4.01 4.42 1x2jA1 GLN 528 H -0.52 -0.11 -0.16 -0.55 8.47 7.14 1x2jA1 GLN 528 HA -0.07 0.26 0.91 -0.75 4.36 4.70 1x2jA1 GLN 528 HB2 -0.09 0.02 -0.11 -0.04 2.15 1.93 1x2jA1 GLN 528 HB3 -0.06 0.05 0.02 -0.04 2.02 1.99 1x2jA1 GLN 528 HG2 -0.08 0.06 -0.16 -0.04 2.40 2.18 1x2jA1 GLN 528 HG3 -0.17 -0.10 -0.24 -0.04 2.39 1.84 1x2jA1 GLN 528 HE21 -0.05 0.01 -0.04 -0.04 6.97 6.85 1x2jA1 GLN 528 HE22 -0.05 0.01 -0.05 -0.04 7.69 7.55 1x2jA1 ASP 529 H -0.36 -0.04 0.15 -0.55 8.40 7.61 1x2jA1 ASP 529 HA 0.08 0.21 0.88 -0.75 4.63 5.05 1x2jA1 ASP 529 HB2 -0.03 -0.05 -0.03 -0.04 2.71 2.56 1x2jA1 ASP 529 HB3 0.01 0.16 0.06 -0.04 2.70 2.88 1x2jA1 GLN 530 H 0.14 0.17 0.09 -0.55 8.47 8.32 1x2jA1 GLN 530 HA 0.25 0.20 0.66 -0.75 4.36 4.71 1x2jA1 GLN 530 HB2 0.06 0.03 -0.08 -0.04 2.15 2.12 1x2jA1 GLN 530 HB3 0.09 0.02 -0.16 -0.04 2.02 1.93 1x2jA1 GLN 530 HG2 -0.01 0.19 -0.08 -0.04 2.40 2.46 1x2jA1 GLN 530 HG3 0.16 -0.01 -0.04 -0.04 2.39 2.46 1x2jA1 GLN 530 HE21 0.13 0.07 -0.10 -0.04 6.97 7.03 1x2jA1 GLN 530 HE22 0.05 0.00 -0.13 -0.04 7.69 7.57 1x2jA1 LEU 531 H 0.08 0.60 0.20 -0.55 8.37 8.71 1x2jA1 LEU 531 HA 0.04 0.15 0.80 -0.75 4.35 4.59 1x2jA1 LEU 531 HB2 0.00 -0.00 -0.17 -0.04 1.64 1.42 1x2jA1 LEU 531 HB3 -0.03 -0.13 -0.01 -0.04 1.64 1.43 1x2jA1 LEU 531 HG 0.02 0.03 -0.29 -0.04 1.64 1.36 1x2jA1 LEU 531 HD13 -0.00 0.06 -0.31 -0.04 0.93 0.64 1x2jA1 LEU 531 HD23 -0.01 -0.01 -0.14 -0.04 0.89 0.69 1x2jA1 ASN 532 H -0.48 0.15 0.18 -0.55 8.53 7.83 1x2jA1 ASN 532 HA -0.28 0.32 1.03 -0.75 4.76 5.07 1x2jA1 ASN 532 HB2 -0.36 0.19 -0.14 -0.04 2.88 2.53 1x2jA1 ASN 532 HB3 -0.81 -0.08 -0.29 -0.04 2.79 1.56 1x2jA1 ASN 532 HD21 -0.12 -0.05 -0.06 -0.04 7.03 6.75 1x2jA1 ASN 532 HD22 -0.20 0.20 -0.14 -0.04 7.74 7.56 1x2jA1 SER 533 H -0.12 -0.03 0.05 -0.55 8.46 7.82 1x2jA1 SER 533 HA -0.00 0.12 0.31 -0.75 4.49 4.16 1x2jA1 SER 533 HB2 0.21 0.05 0.02 -0.04 3.95 4.19 1x2jA1 SER 533 HB3 -0.05 -0.01 0.07 -0.04 3.93 3.90 1x2jA1 VAL 534 H 0.25 0.29 0.15 -0.55 8.24 8.38 1x2jA1 VAL 534 HA 0.14 0.32 1.01 -0.75 4.13 4.85 1x2jA1 VAL 534 HB 0.26 0.07 -0.05 -0.04 2.12 2.36 1x2jA1 VAL 534 HG13 0.31 -0.02 -0.25 -0.04 0.97 0.97 1x2jA1 VAL 534 HG23 0.11 -0.01 -0.18 -0.04 0.95 0.83 1x2jA1 GLU 535 H 0.10 0.64 0.32 -0.55 8.60 9.11 1x2jA1 GLU 535 HA -0.03 0.24 0.95 -0.75 4.29 4.69 1x2jA1 GLU 535 HB2 -0.13 -0.03 -0.19 -0.04 2.09 1.70 1x2jA1 GLU 535 HB3 -0.79 -0.02 -0.23 -0.04 1.99 0.91 1x2jA1 GLU 535 HG2 -0.14 0.09 -0.01 -0.04 2.34 2.24 1x2jA1 GLU 535 HG3 -0.09 0.02 -0.13 -0.04 2.34 2.10 1x2jA1 ARG 536 H -0.03 0.61 0.30 -0.55 8.46 8.79 1x2jA1 ARG 536 HA -0.14 0.37 1.10 -0.75 4.34 4.92 1x2jA1 ARG 536 HB2 -0.95 -0.01 -0.22 -0.04 1.90 0.67 1x2jA1 ARG 536 HB3 -1.06 -0.03 -0.27 -0.04 1.80 0.40 1x2jA1 ARG 536 HG2 -0.22 0.14 0.03 -0.04 1.67 1.58 1x2jA1 ARG 536 HG3 -0.30 -0.05 -0.25 -0.04 1.67 1.03 1x2jA1 ARG 536 HD2 -0.37 -0.02 -0.17 -0.04 3.22 2.62 1x2jA1 ARG 536 HD3 -0.41 -0.00 -0.15 -0.04 3.22 2.62 1x2jA1 TYR 537 H -0.55 0.74 0.30 -0.55 8.29 8.23 1x2jA1 TYR 537 HA -1.05 0.40 0.82 -0.75 4.56 3.97 1x2jA1 TYR 537 HB2 -3.86 0.03 -0.09 -0.04 3.06 -0.90 1x2jA1 TYR 537 HB3 -1.18 -0.06 0.15 -0.04 2.98 1.85 1x2jA1 TYR 537 HD2 -1.08 -0.04 -0.32 -0.04 7.15 5.67 1x2jA1 TYR 537 HE2 -0.12 0.05 -0.17 -0.04 6.85 6.57 1x2jA1 ASP 538 H -0.68 0.55 0.26 -0.55 8.40 7.99 1x2jA1 ASP 538 HA -0.35 0.18 0.68 -0.75 4.63 4.40 1x2jA1 ASP 538 HB2 -0.26 0.11 0.09 -0.04 2.71 2.61 1x2jA1 ASP 538 HB3 -0.36 -0.11 0.25 -0.04 2.70 2.44 1x2jA1 VAL 539 H -0.30 0.52 0.29 -0.55 8.24 8.20 1x2jA1 VAL 539 HA -0.50 0.11 0.39 -0.75 4.13 3.38 1x2jA1 VAL 539 HB 0.09 0.03 0.07 -0.04 2.12 2.27 1x2jA1 VAL 539 HG13 -0.12 0.03 -0.02 -0.04 0.97 0.81 1x2jA1 VAL 539 HG23 -0.04 0.05 -0.02 -0.04 0.95 0.90 1x2jA1 GLU 540 H -0.19 -0.03 -0.34 -0.55 8.60 7.49 1x2jA1 GLU 540 HA -0.05 0.21 0.67 -0.75 4.29 4.36 1x2jA1 GLU 540 HB2 -0.05 0.02 0.05 -0.04 2.09 2.06 1x2jA1 GLU 540 HB3 -0.09 -0.08 0.11 -0.04 1.99 1.89 1x2jA1 GLU 540 HG2 -0.06 0.05 -0.28 -0.04 2.34 2.02 1x2jA1 GLU 540 HG3 -0.03 0.03 0.01 -0.04 2.34 2.31 1x2jA1 THR 541 H -0.20 -0.03 -0.01 -0.55 8.28 7.49 1x2jA1 THR 541 HA -0.08 0.18 0.41 -0.75 4.39 4.15 1x2jA1 THR 541 HB -0.08 0.05 0.08 -0.04 4.32 4.33 1x2jA1 THR 541 HG23 -0.08 -0.01 -0.01 -0.04 1.22 1.09 1x2jA1 GLU 542 H -0.39 0.39 -0.20 -0.55 8.60 7.85 1x2jA1 GLU 542 HA -0.59 0.06 0.21 -0.75 4.29 3.22 1x2jA1 GLU 542 HB2 0.01 0.19 0.03 -0.04 2.09 2.27 1x2jA1 GLU 542 HB3 0.14 -0.10 0.18 -0.04 1.99 2.17 1x2jA1 GLU 542 HG2 0.09 0.02 -0.10 -0.04 2.34 2.32 1x2jA1 GLU 542 HG3 -0.02 0.11 -0.40 -0.04 2.34 1.99 1x2jA1 THR 543 H -0.37 -0.00 -0.06 -0.55 8.28 7.29 1x2jA1 THR 543 HA 0.04 0.28 0.90 -0.75 4.39 4.86 1x2jA1 THR 543 HB -0.00 0.06 -0.03 -0.04 4.32 4.31 1x2jA1 THR 543 HG23 -0.03 0.05 -0.21 -0.04 1.22 0.98 1x2jA1 TRP 544 H 0.25 0.25 0.14 -0.55 7.97 8.07 1x2jA1 TRP 544 HA -0.04 0.30 0.82 -0.75 4.62 4.95 1x2jA1 TRP 544 HB2 -0.05 0.05 0.07 -0.04 3.23 3.26 1x2jA1 TRP 544 HB3 -0.17 -0.10 -0.13 -0.04 3.23 2.79 1x2jA1 TRP 544 HD1 0.09 0.11 -0.38 -0.04 7.22 6.99 1x2jA1 TRP 544 HE1 -0.12 0.55 -0.28 -0.04 10.20 10.30 1x2jA1 TRP 544 HE3 -0.12 -0.09 -0.48 -0.04 7.59 6.86 1x2jA1 TRP 544 HZ2 -0.20 0.02 -0.16 -0.04 7.44 7.06 1x2jA1 TRP 544 HZ3 -0.05 0.11 -0.18 -0.04 7.13 6.98 1x2jA1 TRP 544 HH2 -0.04 0.00 -0.20 -0.04 7.19 6.91 1x2jA1 THR 545 H 0.01 0.61 0.29 -0.55 8.28 8.64 1x2jA1 THR 545 HA 0.02 0.16 0.94 -0.75 4.39 4.76 1x2jA1 THR 545 HB -0.03 -0.03 0.03 -0.04 4.32 4.25 1x2jA1 THR 545 HG23 0.06 0.07 -0.07 -0.04 1.22 1.25 1x2jA1 PHE 546 H 0.17 0.13 0.17 -0.55 8.34 8.26 1x2jA1 PHE 546 HA 0.08 0.11 0.75 -0.75 4.62 4.80 1x2jA1 PHE 546 HB2 0.05 -0.05 0.13 -0.04 3.15 3.25 1x2jA1 PHE 546 HB3 0.06 0.18 0.07 -0.04 3.06 3.33 1x2jA1 PHE 546 HD2 0.04 0.03 -0.01 -0.04 7.28 7.30 1x2jA1 PHE 546 HE2 0.00 0.00 -0.09 -0.04 7.38 7.25 1x2jA1 PHE 546 HZ -0.03 0.01 -0.15 -0.04 7.32 7.11 1x2jA1 VAL 547 H 0.22 0.52 0.28 -0.55 8.24 8.71 1x2jA1 VAL 547 HA 0.18 0.15 0.73 -0.75 4.13 4.43 1x2jA1 VAL 547 HB 0.22 -0.10 0.12 -0.04 2.12 2.32 1x2jA1 VAL 547 HG13 0.11 0.01 -0.15 -0.04 0.97 0.89 1x2jA1 VAL 547 HG23 0.06 0.06 -0.18 -0.04 0.95 0.86 1x2jA1 ALA 548 H 0.29 0.07 0.06 -0.55 8.40 8.29 1x2jA1 ALA 548 HA 0.20 0.08 0.43 -0.75 4.34 4.29 1x2jA1 ALA 548 HB3 0.35 0.02 0.05 -0.04 1.41 1.79 1x2jA1 PRO 549 HA 0.02 0.06 0.58 -0.51 4.44 4.60 1x2jA1 PRO 549 HB2 -0.13 0.13 -0.10 -0.04 2.28 2.13 1x2jA1 PRO 549 HB3 -0.05 -0.12 -0.02 -0.04 2.02 1.79 1x2jA1 PRO 549 HG2 0.01 0.04 -0.01 -0.04 2.03 2.04 1x2jA1 PRO 549 HG3 -0.01 -0.01 0.03 -0.04 2.03 1.99 1x2jA1 PRO 549 HD2 0.12 0.06 0.22 -0.04 3.68 4.04 1x2jA1 PRO 549 HD3 0.07 0.14 0.19 -0.04 3.65 4.01 1x2jA1 MET 550 H -0.44 0.52 0.19 -0.55 8.47 8.20 1x2jA1 MET 550 HA -1.41 0.01 0.46 -0.75 4.52 2.82 1x2jA1 MET 550 HB2 -0.46 0.12 0.03 -0.04 2.15 1.79 1x2jA1 MET 550 HB3 -0.57 -0.17 0.03 -0.04 2.03 1.28 1x2jA1 MET 550 HG2 -2.56 -0.06 -0.06 -0.04 2.63 -0.09 1x2jA1 MET 550 HG3 -0.94 0.05 -0.00 -0.04 2.56 1.63 1x2jA1 MET 550 HE3 -0.21 0.07 -0.02 -0.04 2.10 1.90 1x2jA1 ARG 551 H -0.23 0.06 0.08 -0.55 8.46 7.82 1x2jA1 ARG 551 HA -0.14 0.12 0.33 -0.75 4.34 3.89 1x2jA1 ARG 551 HB2 -0.21 -0.04 -0.02 -0.04 1.90 1.59 1x2jA1 ARG 551 HB3 -0.22 0.02 0.03 -0.04 1.80 1.59 1x2jA1 ARG 551 HG2 0.06 -0.07 -0.02 -0.04 1.67 1.60 1x2jA1 ARG 551 HG3 0.05 -0.03 -0.06 -0.04 1.67 1.59 1x2jA1 ARG 551 HD2 0.00 -0.00 0.00 -0.04 3.22 3.19 1x2jA1 ARG 551 HD3 0.04 0.06 -0.07 -0.04 3.22 3.21 1x2jA1 HIS 552 H -0.11 0.05 -0.19 -0.55 8.41 7.61 1x2jA1 HIS 552 HA 0.01 0.22 1.04 -0.75 4.63 5.15 1x2jA1 HIS 552 HB2 -0.07 -0.03 -0.08 -0.04 3.26 3.05 1x2jA1 HIS 552 HB3 -0.02 0.14 -0.15 -0.04 3.20 3.12 1x2jA1 HIS 552 HD2 -0.03 -0.04 -0.12 -0.04 6.97 6.73 1x2jA1 HIS 552 HE1 0.01 0.01 -0.06 -0.04 7.75 7.67 1x2jA1 HIS 553 H 0.28 0.11 0.06 -0.55 8.41 8.31 1x2jA1 HIS 553 HA -0.05 0.12 0.05 -0.75 4.63 3.99 1x2jA1 HIS 553 HB2 -0.04 -0.03 0.04 -0.04 3.26 3.19 1x2jA1 HIS 553 HB3 -0.03 -0.00 -0.42 -0.04 3.20 2.70 1x2jA1 HIS 553 HD2 -0.06 0.03 -0.00 -0.04 6.97 6.89 1x2jA1 HIS 553 HE1 -0.05 -0.01 0.03 -0.04 7.75 7.67 1x2jA1 ARG 554 H 0.01 0.65 0.27 -0.55 8.46 8.84 1x2jA1 ARG 554 HA 0.01 0.17 0.72 -0.75 4.34 4.49 1x2jA1 ARG 554 HB2 0.00 -0.07 -0.00 -0.04 1.90 1.79 1x2jA1 ARG 554 HB3 0.02 0.02 0.01 -0.04 1.80 1.81 1x2jA1 ARG 554 HG2 -0.00 -0.03 -0.31 -0.04 1.67 1.29 1x2jA1 ARG 554 HG3 -0.01 0.10 -0.75 -0.04 1.67 0.97 1x2jA1 ARG 554 HD2 -0.05 -0.08 -0.11 -0.04 3.22 2.94 1x2jA1 ARG 554 HD3 0.01 0.26 -0.12 -0.04 3.22 3.33 1x2jA1 SER 555 H 0.06 0.42 0.41 -0.55 8.46 8.80 1x2jA1 SER 555 HA 0.07 0.16 1.01 -0.75 4.49 4.97 1x2jA1 SER 555 HB2 0.08 0.02 0.10 -0.04 3.95 4.11 1x2jA1 SER 555 HB3 0.14 0.12 -0.16 -0.04 3.93 3.99 1x2jA1 ALA 556 H 0.06 0.49 0.37 -0.55 8.40 8.78 1x2jA1 ALA 556 HA 0.06 0.15 0.43 -0.75 4.34 4.23 1x2jA1 ALA 556 HB3 0.05 -0.02 0.18 -0.04 1.41 1.58 1x2jA1 LEU 557 H 0.07 0.14 -0.22 -0.55 8.37 7.81 1x2jA1 LEU 557 HA 0.09 0.13 0.64 -0.75 4.35 4.46 1x2jA1 LEU 557 HB2 0.08 0.10 -0.05 -0.04 1.64 1.73 1x2jA1 LEU 557 HB3 0.05 0.02 -0.10 -0.04 1.64 1.57 1x2jA1 LEU 557 HG 0.09 -0.03 -0.16 -0.04 1.64 1.50 1x2jA1 LEU 557 HD13 0.07 0.03 -0.10 -0.04 0.93 0.89 1x2jA1 LEU 557 HD23 0.05 -0.01 0.02 -0.04 0.89 0.91 1x2jA1 GLY 558 H 0.11 0.61 0.27 -0.55 8.43 8.88 1x2jA1 GLY 558 HA2 0.12 0.23 0.81 -0.51 4.01 4.66 1x2jA1 GLY 558 HA3 0.13 -0.00 0.29 -0.51 4.01 3.92 1x2jA1 ILE 559 H 0.14 0.32 0.24 -0.55 8.25 8.40 1x2jA1 ILE 559 HA 0.19 0.33 0.81 -0.75 4.18 4.76 1x2jA1 ILE 559 HB 0.15 -0.01 -0.22 -0.04 1.89 1.77 1x2jA1 ILE 559 HG12 0.16 -0.04 -0.23 -0.04 1.49 1.34 1x2jA1 ILE 559 HG13 0.21 0.15 0.01 -0.04 1.21 1.54 1x2jA1 ILE 559 HG23 0.14 -0.02 -0.10 -0.04 0.93 0.91 1x2jA1 ILE 559 HD13 0.19 -0.03 -0.31 -0.04 0.88 0.69 1x2jA1 THR 560 H 0.21 0.58 0.37 -0.55 8.28 8.89 1x2jA1 THR 560 HA 0.14 0.13 0.45 -0.75 4.39 4.35 1x2jA1 THR 560 HB 0.14 0.12 -0.21 -0.04 4.32 4.32 1x2jA1 THR 560 HG23 0.12 -0.01 -0.28 -0.04 1.22 1.01 1x2jA1 VAL 561 H 0.13 0.23 0.24 -0.55 8.24 8.30 1x2jA1 VAL 561 HA 0.18 0.31 1.08 -0.75 4.13 4.94 1x2jA1 VAL 561 HB 0.08 -0.00 0.21 -0.04 2.12 2.37 1x2jA1 VAL 561 HG13 0.02 -0.00 -0.12 -0.04 0.97 0.83 1x2jA1 VAL 561 HG23 0.02 0.07 -0.12 -0.04 0.95 0.88 1x2jA1 HIS 562 H 0.28 0.71 0.21 -0.55 8.41 9.06 1x2jA1 HIS 562 HA 0.06 0.14 0.72 -0.75 4.63 4.79 1x2jA1 HIS 562 HB2 -0.04 0.04 -0.17 -0.04 3.26 3.05 1x2jA1 HIS 562 HB3 0.08 0.03 0.01 -0.04 3.20 3.28 1x2jA1 HIS 562 HD2 -0.00 -0.11 0.08 -0.04 6.97 6.89 1x2jA1 HIS 562 HE1 -0.06 -0.00 -0.05 -0.04 7.75 7.59 1x2jA1 GLN 563 H -0.16 0.22 0.12 -0.55 8.47 8.10 1x2jA1 GLN 563 HA -0.13 0.05 0.36 -0.75 4.36 3.89 1x2jA1 GLN 563 HB2 -0.36 0.10 -0.19 -0.04 2.15 1.66 1x2jA1 GLN 563 HB3 -0.16 0.03 0.16 -0.04 2.02 2.01 1x2jA1 GLN 563 HG2 -0.26 0.02 0.05 -0.04 2.40 2.18 1x2jA1 GLN 563 HG3 -1.15 -0.07 -0.09 -0.04 2.39 1.04 1x2jA1 GLN 563 HE21 -0.03 0.02 -0.03 -0.04 6.97 6.89 1x2jA1 GLN 563 HE22 -0.06 -0.01 -0.05 -0.04 7.69 7.53 1x2jA1 GLY 564 H -0.02 0.06 -0.16 -0.55 8.43 7.75 1x2jA1 GLY 564 HA2 -0.05 -0.03 0.29 -0.51 4.01 3.71 1x2jA1 GLY 564 HA3 -0.01 0.07 0.35 -0.51 4.01 3.91 1x2jA1 LYS 565 H 0.01 0.31 -0.26 -0.55 8.42 7.92 1x2jA1 LYS 565 HA -0.20 0.24 1.06 -0.75 4.32 4.67 1x2jA1 LYS 565 HB2 -0.06 0.03 -0.03 -0.04 1.87 1.77 1x2jA1 LYS 565 HB3 -0.33 0.04 0.01 -0.04 1.79 1.46 1x2jA1 LYS 565 HG2 -0.20 -0.02 0.07 -0.04 1.46 1.27 1x2jA1 LYS 565 HG3 -0.09 0.09 -0.29 -0.04 1.46 1.12 1x2jA1 LYS 565 HD2 -0.06 0.01 -0.08 -0.04 1.69 1.53 1x2jA1 LYS 565 HD3 -0.19 -0.03 -0.15 -0.04 1.68 1.26 1x2jA1 LYS 565 HE2 -0.07 -0.01 -0.05 -0.04 2.99 2.83 1x2jA1 LYS 565 HE3 -0.14 -0.11 -0.01 -0.04 2.99 2.69 1x2jA1 ILE 566 H -0.23 0.41 0.32 -0.55 8.25 8.20 1x2jA1 ILE 566 HA 0.06 0.22 0.89 -0.75 4.18 4.60 1x2jA1 ILE 566 HB -0.22 -0.10 0.10 -0.04 1.89 1.63 1x2jA1 ILE 566 HG12 -0.17 0.04 -0.17 -0.04 1.49 1.15 1x2jA1 ILE 566 HG13 -0.27 -0.04 -0.14 -0.04 1.21 0.73 1x2jA1 ILE 566 HG23 0.17 0.01 -0.21 -0.04 0.93 0.86 1x2jA1 ILE 566 HD13 -0.76 -0.00 -0.18 -0.04 0.88 -0.10 1x2jA1 TYR 567 H 0.33 0.75 0.38 -0.55 8.29 9.21 1x2jA1 TYR 567 HA 0.21 0.35 1.15 -0.75 4.56 5.51 1x2jA1 TYR 567 HB2 0.13 -0.07 -0.00 -0.04 3.06 3.08 1x2jA1 TYR 567 HB3 0.13 0.02 -0.11 -0.04 2.98 2.98 1x2jA1 TYR 567 HD2 0.11 0.01 -0.22 -0.04 7.15 7.00 1x2jA1 TYR 567 HE2 0.16 0.09 -0.11 -0.04 6.85 6.95 1x2jA1 VAL 568 H 0.33 0.60 0.31 -0.55 8.24 8.93 1x2jA1 VAL 568 HA 0.20 0.32 1.06 -0.75 4.13 4.96 1x2jA1 VAL 568 HB 0.09 0.09 -0.00 -0.04 2.12 2.26 1x2jA1 VAL 568 HG13 0.24 -0.01 -0.17 -0.04 0.97 0.99 1x2jA1 VAL 568 HG23 0.06 -0.01 -0.01 -0.04 0.95 0.95 1x2jA1 LEU 569 H 0.14 0.66 0.19 -0.55 8.37 8.82 1x2jA1 LEU 569 HA 0.12 0.21 1.08 -0.75 4.35 5.01 1x2jA1 LEU 569 HB2 0.15 -0.08 0.03 -0.04 1.64 1.70 1x2jA1 LEU 569 HB3 0.16 0.03 -0.10 -0.04 1.64 1.68 1x2jA1 LEU 569 HG 0.19 0.03 -0.26 -0.04 1.64 1.57 1x2jA1 LEU 569 HD13 0.19 -0.06 -0.52 -0.04 0.93 0.50 1x2jA1 LEU 569 HD23 0.25 -0.00 -0.21 -0.04 0.89 0.89 1x2jA1 GLY 570 H 0.05 0.50 0.09 -0.55 8.43 8.52 1x2jA1 GLY 570 HA2 0.02 0.06 0.29 -0.51 4.01 3.87 1x2jA1 GLY 570 HA3 0.07 0.09 0.45 -0.51 4.01 4.12 1x2jA1 GLY 571 H 0.12 0.58 0.59 -0.55 8.43 9.17 1x2jA1 GLY 571 HA2 0.11 0.11 0.43 -0.51 4.01 4.15 1x2jA1 GLY 571 HA3 0.06 0.13 0.79 -0.51 4.01 4.49 1x2jA1 TYR 572 H 0.08 0.43 0.39 -0.55 8.29 8.65 1x2jA1 TYR 572 HA -0.29 0.25 1.04 -0.75 4.56 4.81 1x2jA1 TYR 572 HB2 -0.40 0.03 -0.10 -0.04 3.06 2.55 1x2jA1 TYR 572 HB3 -0.18 0.01 0.11 -0.04 2.98 2.88 1x2jA1 TYR 572 HD2 -0.83 0.05 -0.22 -0.04 7.15 6.11 1x2jA1 TYR 572 HE2 -0.22 0.10 -0.26 -0.04 6.85 6.43 1x2jA1 ASP 573 H -0.56 0.35 0.30 -0.55 8.40 7.94 1x2jA1 ASP 573 HA -0.16 0.23 0.83 -0.75 4.63 4.79 1x2jA1 ASP 573 HB2 -0.06 0.03 0.18 -0.04 2.71 2.82 1x2jA1 ASP 573 HB3 -0.08 0.15 0.04 -0.04 2.70 2.77 1x2jA1 GLY 574 H -1.83 0.10 -0.17 -0.55 8.43 5.98 1x2jA1 GLY 574 HA2 -0.28 0.04 0.25 -0.51 4.01 3.50 1x2jA1 GLY 574 HA3 -0.20 0.21 0.74 -0.51 4.01 4.25 1x2jA1 HIS 575 H -0.56 -0.21 -0.16 -0.55 8.41 6.93 1x2jA1 HIS 575 HA -0.06 0.23 0.84 -0.75 4.63 4.89 1x2jA1 HIS 575 HB2 -0.12 0.07 -0.29 -0.04 3.26 2.89 1x2jA1 HIS 575 HB3 -0.13 -0.05 -0.04 -0.04 3.20 2.93 1x2jA1 HIS 575 HD2 0.00 0.04 0.06 -0.04 6.97 7.03 1x2jA1 HIS 575 HE1 0.00 -0.00 -0.04 -0.04 7.75 7.67 1x2jA1 THR 576 H -0.26 -0.05 0.19 -0.55 8.28 7.61 1x2jA1 THR 576 HA 0.01 0.26 0.88 -0.75 4.39 4.79 1x2jA1 THR 576 HB -0.05 -0.07 -0.04 -0.04 4.32 4.12 1x2jA1 THR 576 HG23 -0.01 0.03 -0.26 -0.04 1.22 0.95 1x2jA1 PHE 577 H 0.41 0.23 0.11 -0.55 8.34 8.53 1x2jA1 PHE 577 HA 0.22 0.18 0.80 -0.75 4.62 5.06 1x2jA1 PHE 577 HB2 0.09 0.01 0.08 -0.04 3.15 3.28 1x2jA1 PHE 577 HB3 0.12 0.06 -0.18 -0.04 3.06 3.01 1x2jA1 PHE 577 HD2 0.30 0.01 -0.04 -0.04 7.28 7.50 1x2jA1 PHE 577 HE2 0.12 0.02 -0.10 -0.04 7.38 7.38 1x2jA1 PHE 577 HZ -0.14 0.03 -0.10 -0.04 7.32 7.06 1x2jA1 LEU 578 H 0.03 0.64 0.20 -0.55 8.37 8.69 1x2jA1 LEU 578 HA -0.05 -0.00 0.40 -0.75 4.35 3.95 1x2jA1 LEU 578 HB2 -0.03 0.07 -0.14 -0.04 1.64 1.50 1x2jA1 LEU 578 HB3 -0.13 -0.15 -0.01 -0.04 1.64 1.31 1x2jA1 LEU 578 HG -0.08 0.01 -0.10 -0.04 1.64 1.44 1x2jA1 LEU 578 HD13 -0.07 0.07 -0.25 -0.04 0.93 0.64 1x2jA1 LEU 578 HD23 -0.15 -0.02 -0.08 -0.04 0.89 0.60 1x2jA1 ASP 579 H -0.09 0.13 0.20 -0.55 8.40 8.10 1x2jA1 ASP 579 HA -0.07 0.29 0.98 -0.75 4.63 5.07 1x2jA1 ASP 579 HB2 -0.13 0.13 -0.01 -0.04 2.71 2.66 1x2jA1 ASP 579 HB3 -0.13 -0.05 -0.16 -0.04 2.70 2.32 1x2jA1 SER 580 H -0.13 -0.04 0.00 -0.55 8.46 7.75 1x2jA1 SER 580 HA -0.03 0.12 0.40 -0.75 4.49 4.22 1x2jA1 SER 580 HB2 -0.33 0.00 0.07 -0.04 3.95 3.65 1x2jA1 SER 580 HB3 -0.30 -0.02 0.06 -0.04 3.93 3.62 1x2jA1 VAL 581 H 0.06 0.50 0.36 -0.55 8.24 8.61 1x2jA1 VAL 581 HA 0.12 0.41 1.03 -0.75 4.13 4.93 1x2jA1 VAL 581 HB 0.07 -0.07 0.10 -0.04 2.12 2.17 1x2jA1 VAL 581 HG13 0.14 0.01 -0.16 -0.04 0.97 0.91 1x2jA1 VAL 581 HG23 0.18 -0.00 -0.18 -0.04 0.95 0.90 1x2jA1 GLU 582 H 0.18 0.46 0.26 -0.55 8.60 8.95 1x2jA1 GLU 582 HA 0.20 0.24 1.08 -0.75 4.29 5.06 1x2jA1 GLU 582 HB2 0.16 -0.00 0.04 -0.04 2.09 2.24 1x2jA1 GLU 582 HB3 0.45 -0.00 -0.02 -0.04 1.99 2.38 1x2jA1 GLU 582 HG2 0.18 0.03 -0.16 -0.04 2.34 2.35 1x2jA1 GLU 582 HG3 0.13 -0.01 -0.23 -0.04 2.34 2.20 1x2jA1 CYS 583 H 0.25 0.53 0.39 -0.55 8.50 9.13 1x2jA1 CYS 583 HA -0.18 0.40 1.16 -0.75 4.58 5.21 1x2jA1 CYS 583 HB2 -0.31 -0.02 -0.13 -0.04 2.97 2.46 1x2jA1 CYS 583 HB3 -0.09 -0.03 0.09 -0.04 2.97 2.90 1x2jA1 TYR 584 H -0.39 0.69 0.34 -0.55 8.29 8.38 1x2jA1 TYR 584 HA -0.91 0.31 1.02 -0.75 4.56 4.23 1x2jA1 TYR 584 HB2 -3.69 0.01 -0.07 -0.04 3.06 -0.73 1x2jA1 TYR 584 HB3 -1.02 -0.11 0.13 -0.04 2.98 1.94 1x2jA1 TYR 584 HD2 -1.29 -0.02 -0.29 -0.04 7.15 5.50 1x2jA1 TYR 584 HE2 -0.14 -0.01 -0.21 -0.04 6.85 6.45 1x2jA1 ASP 585 H -0.80 0.67 0.27 -0.55 8.40 8.00 1x2jA1 ASP 585 HA -0.41 0.24 0.87 -0.75 4.63 4.57 1x2jA1 ASP 585 HB2 -0.26 0.09 0.03 -0.04 2.71 2.53 1x2jA1 ASP 585 HB3 -0.34 -0.03 0.23 -0.04 2.70 2.52 1x2jA1 PRO 586 HA -0.35 0.07 0.46 -0.51 4.44 4.12 1x2jA1 PRO 586 HB2 0.06 0.03 -0.01 -0.04 2.28 2.32 1x2jA1 PRO 586 HB3 0.01 0.01 0.05 -0.04 2.02 2.05 1x2jA1 PRO 586 HG2 -0.04 -0.02 0.10 -0.04 2.03 2.03 1x2jA1 PRO 586 HG3 -0.23 0.11 0.12 -0.04 2.03 1.99 1x2jA1 PRO 586 HD2 -0.26 0.12 0.39 -0.04 3.68 3.89 1x2jA1 PRO 586 HD3 -0.34 0.23 0.27 -0.04 3.65 3.77 1x2jA1 ASP 587 H -0.16 0.12 -0.18 -0.55 8.40 7.63 1x2jA1 ASP 587 HA -0.03 0.12 0.48 -0.75 4.63 4.45 1x2jA1 ASP 587 HB2 -0.09 -0.04 0.04 -0.04 2.71 2.59 1x2jA1 ASP 587 HB3 -0.05 0.04 -0.01 -0.04 2.70 2.64 1x2jA1 SER 588 H -0.19 0.06 -0.19 -0.55 8.46 7.60 1x2jA1 SER 588 HA -0.05 0.22 0.80 -0.75 4.49 4.71 1x2jA1 SER 588 HB2 -0.06 0.03 0.05 -0.04 3.95 3.94 1x2jA1 SER 588 HB3 -0.08 -0.02 -0.01 -0.04 3.93 3.78 1x2jA1 ASP 589 H -0.25 0.15 -0.20 -0.55 8.40 7.55 1x2jA1 ASP 589 HA -0.14 -0.03 0.30 -0.75 4.63 4.01 1x2jA1 ASP 589 HB2 0.07 0.04 -0.08 -0.04 2.71 2.70 1x2jA1 ASP 589 HB3 0.05 0.16 0.02 -0.04 2.70 2.89 1x2jA1 THR 590 H -0.40 0.23 0.04 -0.55 8.28 7.61 1x2jA1 THR 590 HA 0.11 0.22 0.92 -0.75 4.39 4.87 1x2jA1 THR 590 HB 0.04 0.07 -0.01 -0.04 4.32 4.38 1x2jA1 THR 590 HG23 -0.00 0.06 -0.27 -0.04 1.22 0.96 1x2jA1 TRP 591 H 0.33 0.24 0.16 -0.55 7.97 8.16 1x2jA1 TRP 591 HA 0.08 0.33 0.99 -0.75 4.62 5.27 1x2jA1 TRP 591 HB2 0.07 0.05 0.10 -0.04 3.23 3.41 1x2jA1 TRP 591 HB3 0.07 -0.09 -0.02 -0.04 3.23 3.15 1x2jA1 TRP 591 HD1 0.15 0.09 -0.40 -0.04 7.22 7.02 1x2jA1 TRP 591 HE1 -0.05 0.47 -0.24 -0.04 10.20 10.33 1x2jA1 TRP 591 HE3 0.07 -0.04 -0.43 -0.04 7.59 7.15 1x2jA1 TRP 591 HZ2 -0.18 0.01 -0.17 -0.04 7.44 7.06 1x2jA1 TRP 591 HZ3 0.05 0.05 -0.32 -0.04 7.13 6.87 1x2jA1 TRP 591 HH2 -0.01 -0.00 -0.20 -0.04 7.19 6.93 1x2jA1 SER 592 H 0.19 0.58 0.38 -0.55 8.46 9.06 1x2jA1 SER 592 HA 0.14 0.17 0.69 -0.75 4.49 4.74 1x2jA1 SER 592 HB2 0.07 0.05 0.06 -0.04 3.95 4.10 1x2jA1 SER 592 HB3 0.05 0.03 -0.05 -0.04 3.93 3.92 1x2jA1 GLU 593 H 0.11 0.17 0.15 -0.55 8.60 8.49 1x2jA1 GLU 593 HA 0.14 0.13 0.69 -0.75 4.29 4.50 1x2jA1 GLU 593 HB2 0.12 -0.04 0.14 -0.04 2.09 2.27 1x2jA1 GLU 593 HB3 0.10 0.03 0.17 -0.04 1.99 2.24 1x2jA1 GLU 593 HG2 0.11 -0.01 -0.01 -0.04 2.34 2.39 1x2jA1 GLU 593 HG3 0.10 0.07 -0.02 -0.04 2.34 2.45 1x2jA1 VAL 594 H 0.12 0.55 0.39 -0.55 8.24 8.75 1x2jA1 VAL 594 HA 0.11 0.29 1.21 -0.75 4.13 4.99 1x2jA1 VAL 594 HB 0.21 0.00 0.00 -0.04 2.12 2.30 1x2jA1 VAL 594 HG13 0.10 0.01 -0.20 -0.04 0.97 0.84 1x2jA1 VAL 594 HG23 0.22 0.00 -0.19 -0.04 0.95 0.93 1x2jA1 THR 595 H 0.08 0.36 0.31 -0.55 8.28 8.48 1x2jA1 THR 595 HA 0.12 0.11 0.33 -0.75 4.39 4.20 1x2jA1 THR 595 HB -0.01 0.18 -0.10 -0.04 4.32 4.35 1x2jA1 THR 595 HG23 -0.44 -0.03 -0.31 -0.04 1.22 0.40 1x2jA1 ARG 596 H 0.19 0.32 0.16 -0.55 8.46 8.58 1x2jA1 ARG 596 HA 0.03 0.18 0.79 -0.75 4.34 4.59 1x2jA1 ARG 596 HB2 -0.05 -0.02 -0.02 -0.04 1.90 1.77 1x2jA1 ARG 596 HB3 0.01 -0.06 -0.11 -0.04 1.80 1.60 1x2jA1 ARG 596 HG2 0.03 -0.06 0.00 -0.04 1.67 1.59 1x2jA1 ARG 596 HG3 -0.08 0.19 -0.20 -0.04 1.67 1.53 1x2jA1 ARG 596 HD2 -0.02 -0.01 -0.05 -0.04 3.22 3.09 1x2jA1 ARG 596 HD3 -0.06 0.03 -0.07 -0.04 3.22 3.08 1x2jA1 MET 597 H -0.09 0.66 0.18 -0.55 8.47 8.67 1x2jA1 MET 597 HA -1.18 0.04 0.53 -0.75 4.52 3.16 1x2jA1 MET 597 HB2 -0.20 0.02 0.02 -0.04 2.15 1.95 1x2jA1 MET 597 HB3 -0.40 -0.05 0.04 -0.04 2.03 1.58 1x2jA1 MET 597 HG2 -0.15 -0.02 -0.05 -0.04 2.63 2.36 1x2jA1 MET 597 HG3 0.01 0.06 -0.05 -0.04 2.56 2.54 1x2jA1 MET 597 HE3 0.01 0.01 -0.04 -0.04 2.10 2.04 1x2jA1 THR 598 H -0.85 0.11 0.09 -0.55 8.28 7.09 1x2jA1 THR 598 HA -0.35 0.10 0.20 -0.75 4.39 3.59 1x2jA1 THR 598 HB -0.28 0.01 0.05 -0.04 4.32 4.06 1x2jA1 THR 598 HG23 -0.46 0.00 0.00 -0.04 1.22 0.72 1x2jA1 SER 599 H -0.27 0.20 -0.24 -0.55 8.46 7.60 1x2jA1 SER 599 HA -0.20 0.08 0.34 -0.75 4.49 3.95 1x2jA1 SER 599 HB2 -0.24 0.03 0.04 -0.04 3.95 3.74 1x2jA1 SER 599 HB3 -0.17 0.08 0.04 -0.04 3.93 3.84 1x2jA1 GLY 600 H -0.26 0.09 0.06 -0.55 8.43 7.77 1x2jA1 GLY 600 HA2 -0.08 0.17 0.05 -0.51 4.01 3.64 1x2jA1 GLY 600 HA3 -0.14 0.23 0.07 -0.51 4.01 3.66 1x2jA1 ARG 601 H 0.07 0.54 0.23 -0.55 8.46 8.75 1x2jA1 ARG 601 HA 0.19 0.18 0.64 -0.75 4.34 4.60 1x2jA1 ARG 601 HB2 0.09 -0.10 0.06 -0.04 1.90 1.92 1x2jA1 ARG 601 HB3 0.04 0.13 -0.38 -0.04 1.80 1.54 1x2jA1 ARG 601 HG2 0.04 -0.01 -0.03 -0.04 1.67 1.62 1x2jA1 ARG 601 HG3 0.10 -0.05 -0.24 -0.04 1.67 1.44 1x2jA1 ARG 601 HD2 0.08 -0.04 -0.13 -0.04 3.22 3.10 1x2jA1 ARG 601 HD3 0.10 0.11 -0.09 -0.04 3.22 3.29 1x2jA1 SER 602 H 0.34 0.48 0.42 -0.55 8.46 9.15 1x2jA1 SER 602 HA 0.18 0.16 1.04 -0.75 4.49 5.12 1x2jA1 SER 602 HB2 0.17 0.08 0.31 -0.04 3.95 4.48 1x2jA1 SER 602 HB3 0.32 -0.04 -0.06 -0.04 3.93 4.11 1x2jA1 GLY 603 H 0.12 0.78 0.40 -0.55 8.43 9.18 1x2jA1 GLY 603 HA2 0.07 0.12 0.43 -0.51 4.01 4.12 1x2jA1 GLY 603 HA3 0.08 -0.13 0.37 -0.51 4.01 3.82 1x2jA1 VAL 604 H 0.11 0.07 -0.16 -0.55 8.24 7.71 1x2jA1 VAL 604 HA 0.09 0.17 0.62 -0.75 4.13 4.26 1x2jA1 VAL 604 HB 0.12 0.11 -0.07 -0.04 2.12 2.24 1x2jA1 VAL 604 HG13 0.11 0.03 -0.22 -0.04 0.97 0.84 1x2jA1 VAL 604 HG23 0.13 -0.03 -0.17 -0.04 0.95 0.83 1x2jA1 GLY 605 H 0.11 0.64 0.24 -0.55 8.43 8.87 1x2jA1 GLY 605 HA2 0.12 0.20 0.86 -0.51 4.01 4.68 1x2jA1 GLY 605 HA3 0.13 -0.01 0.09 -0.51 4.01 3.71 1x2jA1 VAL 606 H 0.14 0.24 0.30 -0.55 8.24 8.36 1x2jA1 VAL 606 HA 0.17 0.40 1.07 -0.75 4.13 5.02 1x2jA1 VAL 606 HB 0.14 0.11 0.07 -0.04 2.12 2.41 1x2jA1 VAL 606 HG13 0.14 0.01 -0.20 -0.04 0.97 0.88 1x2jA1 VAL 606 HG23 0.15 -0.02 -0.29 -0.04 0.95 0.75 1x2jA1 ALA 607 H 0.17 0.58 0.34 -0.55 8.40 8.95 1x2jA1 ALA 607 HA 0.12 0.12 0.48 -0.75 4.34 4.31 1x2jA1 ALA 607 HB3 0.10 0.03 -0.21 -0.04 1.41 1.29 1x2jA1 VAL 608 H 0.09 0.20 0.17 -0.55 8.24 8.14 1x2jA1 VAL 608 HA 0.13 0.34 1.17 -0.75 4.13 5.02 1x2jA1 VAL 608 HB 0.09 0.05 0.14 -0.04 2.12 2.36 1x2jA1 VAL 608 HG13 0.04 0.02 -0.14 -0.04 0.97 0.84 1x2jA1 VAL 608 HG23 0.04 0.02 -0.12 -0.04 0.95 0.84 1x2jA1 THR 609 H 0.22 0.49 0.26 -0.55 8.28 8.70 1x2jA1 THR 609 HA 0.04 0.09 0.29 -0.75 4.39 4.06 1x2jA1 THR 609 HB -0.05 0.06 -0.22 -0.04 4.32 4.06 1x2jA1 THR 609 HG23 -0.30 0.05 -0.21 -0.04 1.22 0.72 1x2jA1 MET 610 H 0.03 0.13 0.10 -0.55 8.47 8.18 1x2jA1 MET 610 HA 0.04 0.05 0.24 -0.75 4.52 4.10 1x2jA1 MET 610 HB2 0.02 0.05 0.09 -0.04 2.15 2.26 1x2jA1 MET 610 HB3 0.01 -0.03 0.13 -0.04 2.03 2.11 1x2jA1 MET 610 HG2 0.03 -0.06 -0.19 -0.04 2.63 2.37 1x2jA1 MET 610 HG3 0.00 0.12 -0.15 -0.04 2.56 2.49 1x2jA1 MET 610 HE3 -0.04 -0.00 -0.02 -0.04 2.10 2.00 1x2jA1 GLU 611 H 0.02 0.07 0.13 -0.55 8.60 8.27 1x2jA1 GLU 611 HA 0.06 0.09 0.51 -0.75 4.29 4.19 1x2jA1 GLU 611 HB2 -0.01 0.13 0.01 -0.04 2.09 2.17 1x2jA1 GLU 611 HB3 -0.05 -0.05 0.05 -0.04 1.99 1.89 1x2jA1 GLU 611 HG2 -0.01 -0.08 0.11 -0.04 2.34 2.31 1x2jA1 GLU 611 HG3 -0.01 0.06 -0.02 -0.04 2.34 2.33 1x2jA1 PRO 612 HA 0.05 0.10 0.42 -0.51 4.44 4.50 1x2jA1 PRO 612 HB2 0.11 0.05 0.03 -0.04 2.28 2.43 1x2jA1 PRO 612 HB3 0.25 -0.05 0.11 -0.04 2.02 2.29 1x2jA1 PRO 612 HG2 0.05 0.03 -0.04 -0.04 2.03 2.04 1x2jA1 PRO 612 HG3 0.10 0.01 -0.01 -0.04 2.03 2.08 1x2jA1 PRO 612 HD2 0.00 0.05 0.13 -0.04 3.68 3.82 1x2jA1 PRO 612 HD3 0.09 0.13 0.15 -0.04 3.65 3.98 1x2jA1 CYS 613 H -0.01 1.00 0.25 -0.55 8.50 9.20 1x2jA1 CYS 613 HA -0.02 0.15 0.19 -0.75 4.58 4.14 1x2jA1 CYS 613 HB2 0.01 0.09 -0.24 -0.04 2.97 2.79 1x2jA1 CYS 613 HB3 0.00 -0.01 0.04 -0.04 2.97 2.96