REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2epq_1_A DATA FIRST_RESID 373 DATA SEQUENCE GSSGSSGEKP YSCPVCGLRF KRKDRMSYHV RSHDGSVGKS GPSSG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 373 G HA2 0.000 nan 3.960 nan 0.000 0.244 373 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 373 G C 0.000 174.901 174.900 0.001 0.000 0.946 373 G CA 0.000 45.100 45.100 0.000 0.000 0.502 374 S N 2.824 118.524 115.700 0.001 0.000 2.659 374 S HA 0.308 4.779 4.470 0.001 0.000 0.312 374 S C 0.521 175.121 174.600 0.000 0.000 1.114 374 S CA -0.502 57.698 58.200 0.000 0.000 1.063 374 S CB 2.302 65.502 63.200 -0.000 0.000 0.996 374 S HN -0.055 8.256 8.310 0.000 0.000 0.478 375 S N 5.914 121.615 115.700 0.001 0.000 2.361 375 S HA -0.145 4.326 4.470 0.002 0.000 0.214 375 S C 0.879 175.478 174.600 -0.001 0.000 1.034 375 S CA 0.634 58.835 58.200 0.001 0.000 1.025 375 S CB 0.465 63.666 63.200 0.001 0.000 0.996 375 S HN 0.493 8.804 8.310 0.001 0.000 0.422 376 G N 1.497 110.295 108.800 -0.003 0.000 2.580 376 G HA2 -0.142 3.816 3.960 -0.004 0.000 0.204 376 G HA3 -0.142 3.816 3.960 -0.003 0.000 0.204 376 G C -1.549 173.348 174.900 -0.005 0.000 1.107 376 G CA -0.457 44.641 45.100 -0.004 0.000 0.881 376 G HN -0.127 8.161 8.290 -0.003 0.000 0.497 377 S N -1.110 114.586 115.700 -0.007 0.000 2.572 377 S HA 0.183 4.648 4.470 -0.008 0.000 0.274 377 S C 0.467 175.060 174.600 -0.011 0.000 1.150 377 S CA -0.559 57.635 58.200 -0.009 0.000 0.944 377 S CB 2.465 65.659 63.200 -0.011 0.000 1.071 377 S HN -0.556 7.750 8.310 -0.006 0.000 0.479 378 S N 2.515 118.209 115.700 -0.011 0.000 2.400 378 S HA -0.097 4.367 4.470 -0.010 0.000 0.232 378 S C 0.246 174.836 174.600 -0.017 0.000 1.025 378 S CA 1.333 59.526 58.200 -0.012 0.000 0.993 378 S CB 0.440 63.634 63.200 -0.010 0.000 0.808 378 S HN 0.473 8.777 8.310 -0.010 0.000 0.478 379 G N 0.259 109.046 108.800 -0.021 0.000 3.163 379 G HA2 -0.007 3.933 3.960 -0.034 0.000 0.266 379 G HA3 -0.007 3.935 3.960 -0.031 0.000 0.266 379 G C -2.043 172.835 174.900 -0.037 0.000 3.692 379 G CA 0.046 45.127 45.100 -0.031 0.000 0.490 379 G HN -0.546 7.710 8.290 -0.018 0.023 0.318 380 E N 3.414 123.590 120.200 -0.039 0.000 2.331 380 E HA 0.148 4.471 4.350 -0.045 0.000 0.275 380 E C -0.434 176.137 176.600 -0.048 0.000 0.895 380 E CA -0.765 55.612 56.400 -0.039 0.000 0.753 380 E CB 2.157 31.843 29.700 -0.022 0.000 1.216 380 E HN -0.163 8.175 8.360 -0.037 0.000 0.434 381 K N 2.932 123.298 120.400 -0.057 0.000 4.361 381 K HA -0.154 4.140 4.320 -0.043 0.000 0.294 381 K C -1.630 174.902 176.600 -0.114 0.000 0.970 381 K CA 0.040 56.296 56.287 -0.051 0.000 0.913 381 K CB -1.572 30.930 32.500 0.003 0.000 1.583 381 K HN 0.313 8.531 8.250 -0.055 0.000 0.438 382 P HA -0.094 4.179 4.420 -0.246 0.000 0.230 382 P C -1.188 175.852 177.300 -0.435 0.000 1.158 382 P CA 0.880 63.710 63.100 -0.450 0.000 0.769 382 P CB 0.381 31.636 31.700 -0.741 0.000 0.807 383 Y N -2.319 118.023 120.300 0.071 0.000 2.376 383 Y HA 0.249 4.841 4.550 0.070 0.000 0.326 383 Y C -2.056 173.934 175.900 0.151 0.000 0.970 383 Y CA -1.717 56.438 58.100 0.091 0.000 1.248 383 Y CB -0.412 38.100 38.460 0.087 0.000 1.117 383 Y HN -0.284 7.818 8.280 -0.194 0.062 0.476 384 S N 1.176 117.044 115.700 0.281 0.000 2.651 384 S HA 0.215 4.943 4.470 0.430 0.000 0.279 384 S C -1.395 173.377 174.600 0.288 0.000 1.148 384 S CA -1.652 56.728 58.200 0.300 0.000 0.837 384 S CB 1.985 65.294 63.200 0.182 0.000 1.138 384 S HN 0.189 8.642 8.310 0.239 0.000 0.478 385 C N 4.381 123.900 119.300 0.364 0.000 2.503 385 C HA 0.469 5.062 4.460 0.222 0.000 0.356 385 C C -1.431 173.665 174.990 0.177 0.000 1.168 385 C CA -2.911 56.293 59.018 0.310 0.000 1.655 385 C CB -1.065 27.020 27.740 0.575 0.000 1.660 385 C HN 0.365 8.742 8.230 0.412 0.100 0.484 386 P HA -0.059 4.391 4.420 0.049 0.000 0.230 386 P C -0.330 176.964 177.300 -0.009 0.000 1.158 386 P CA 1.720 64.847 63.100 0.046 0.000 0.769 386 P CB -0.006 31.718 31.700 0.039 0.000 0.807 387 V N -1.268 118.617 119.914 -0.047 0.000 2.343 387 V HA -0.314 3.744 4.120 -0.104 0.000 0.247 387 V C 1.015 176.957 176.094 -0.255 0.000 1.051 387 V CA 2.532 64.736 62.300 -0.160 0.000 1.036 387 V CB 0.173 31.858 31.823 -0.230 0.000 0.654 387 V HN -0.119 8.003 8.190 -0.001 0.067 0.451 388 C N -5.563 113.571 119.300 -0.277 0.000 3.123 388 C HA 0.439 4.785 4.460 -0.190 0.000 0.399 388 C C 0.502 175.479 174.990 -0.023 0.000 1.320 388 C CA -1.102 57.796 59.018 -0.199 0.000 1.949 388 C CB 2.734 30.317 27.740 -0.262 0.000 2.692 388 C HN -0.283 7.830 8.230 -0.195 0.000 0.623 389 G N 3.061 111.882 108.800 0.036 0.000 2.859 389 G HA2 -0.273 3.719 3.960 0.053 0.000 0.251 389 G HA3 -0.273 3.707 3.960 0.033 0.000 0.251 389 G C -2.192 172.762 174.900 0.091 0.000 0.978 389 G CA 0.151 45.285 45.100 0.057 0.000 1.270 389 G HN 0.159 8.477 8.290 0.046 0.000 0.601 390 L N 0.612 121.919 121.223 0.139 0.000 2.849 390 L HA 0.169 4.498 4.340 -0.019 0.000 0.256 390 L C -1.415 175.508 176.870 0.089 0.000 0.951 390 L CA -0.111 54.774 54.840 0.075 0.000 1.003 390 L CB 2.724 44.856 42.059 0.122 0.000 1.408 390 L HN -0.364 7.871 8.230 0.170 0.097 0.463 391 R N 3.376 123.853 120.500 -0.039 0.000 2.774 391 R HA 0.148 4.596 4.340 0.181 0.000 0.269 391 R C -0.323 175.874 176.300 -0.173 0.000 1.068 391 R CA 0.984 57.097 56.100 0.022 0.000 1.180 391 R CB 0.845 31.138 30.300 -0.011 0.000 1.077 391 R HN 0.246 8.473 8.270 -0.071 0.000 0.513 392 F N -1.306 118.689 119.950 0.075 0.000 2.619 392 F HA 0.166 4.720 4.527 0.044 0.000 0.308 392 F C -1.493 174.372 175.800 0.108 0.000 1.097 392 F CA -0.537 57.510 58.000 0.079 0.000 0.953 392 F CB 3.530 42.589 39.000 0.098 0.000 1.287 392 F HN -0.382 8.087 8.300 0.281 0.000 0.446 393 K N -0.497 120.059 120.400 0.260 0.000 2.276 393 K HA -0.034 4.405 4.320 0.199 0.000 0.198 393 K C 0.095 176.835 176.600 0.233 0.000 1.052 393 K CA 0.368 56.776 56.287 0.202 0.000 0.984 393 K CB 0.955 33.523 32.500 0.112 0.000 0.836 393 K HN 0.189 8.582 8.250 0.239 0.000 0.490 394 R N -0.289 120.338 120.500 0.212 0.000 2.404 394 R HA 0.047 4.440 4.340 0.087 0.000 0.291 394 R C 0.937 177.235 176.300 -0.003 0.000 1.025 394 R CA -0.999 55.165 56.100 0.106 0.000 0.991 394 R CB 0.459 30.809 30.300 0.083 0.000 1.053 394 R HN -0.226 8.202 8.270 0.263 0.000 0.479 395 K N 2.638 122.912 120.400 -0.209 0.000 2.262 395 K HA -0.060 3.870 4.320 -0.650 0.000 0.200 395 K C 0.673 177.098 176.600 -0.292 0.000 1.049 395 K CA 2.539 58.501 56.287 -0.541 0.000 0.979 395 K CB 0.324 32.264 32.500 -0.933 0.000 0.773 395 K HN 0.568 8.730 8.250 -0.147 0.000 0.474 396 D N -0.949 119.352 120.400 -0.165 0.000 2.249 396 D HA -0.064 4.508 4.640 -0.113 0.000 0.205 396 D C 1.973 178.232 176.300 -0.067 0.000 0.962 396 D CA 2.560 56.496 54.000 -0.105 0.000 0.860 396 D CB -0.432 40.321 40.800 -0.078 0.000 0.955 396 D HN 0.210 8.499 8.370 -0.135 0.000 0.505 397 R N -1.788 118.682 120.500 -0.050 0.000 2.100 397 R HA -0.140 4.212 4.340 0.019 0.000 0.220 397 R C 1.965 178.181 176.300 -0.140 0.000 1.091 397 R CA 2.362 58.457 56.100 -0.009 0.000 0.986 397 R CB 0.053 30.402 30.300 0.082 0.000 0.888 397 R HN -0.034 8.209 8.270 -0.046 0.000 0.444 398 M N -2.657 116.770 119.600 -0.288 0.000 2.296 398 M HA -0.177 3.529 4.480 -1.291 0.000 0.265 398 M C 1.409 177.532 176.300 -0.295 0.000 1.064 398 M CA 2.996 57.935 55.300 -0.601 0.000 1.109 398 M CB -1.022 31.353 32.600 -0.375 0.000 1.396 398 M HN -0.613 7.577 8.290 -0.166 0.000 0.430 399 S N -0.476 115.131 115.700 -0.155 0.000 2.428 399 S HA -0.270 4.145 4.470 -0.091 0.000 0.230 399 S C 1.771 176.356 174.600 -0.025 0.000 1.014 399 S CA 2.403 60.554 58.200 -0.082 0.000 0.957 399 S CB -0.160 63.002 63.200 -0.064 0.000 0.784 399 S HN -0.378 7.816 8.310 -0.151 0.026 0.499 400 Y N 0.851 121.070 120.300 -0.134 0.000 2.448 400 Y HA -0.171 4.324 4.550 -0.091 0.000 0.289 400 Y C 0.511 176.351 175.900 -0.100 0.000 1.114 400 Y CA 1.789 59.831 58.100 -0.098 0.000 1.235 400 Y CB 0.750 39.171 38.460 -0.065 0.000 1.045 400 Y HN -0.841 7.334 8.280 0.065 0.145 0.554 401 H N -0.374 118.546 119.070 -0.250 0.000 2.320 401 H HA -0.098 4.252 4.556 -0.345 0.000 0.309 401 H C 2.815 177.948 175.328 -0.324 0.000 1.057 401 H CA 2.478 58.337 56.048 -0.316 0.000 1.374 401 H CB 0.853 30.431 29.762 -0.305 0.000 1.421 401 H HN -0.639 7.495 8.280 -0.068 0.105 0.532 402 V N 0.070 119.815 119.914 -0.282 0.000 2.380 402 V HA -0.454 3.694 4.120 0.047 0.000 0.251 402 V C 1.787 177.788 176.094 -0.156 0.000 1.063 402 V CA 4.578 66.806 62.300 -0.120 0.000 1.055 402 V CB -0.579 31.228 31.823 -0.027 0.000 0.657 402 V HN 0.308 8.266 8.190 -0.213 0.104 0.455 403 R N -3.088 117.284 120.500 -0.214 0.000 2.115 403 R HA -0.289 3.984 4.340 -0.112 0.000 0.230 403 R C 1.894 178.029 176.300 -0.275 0.000 1.111 403 R CA 2.816 58.804 56.100 -0.186 0.000 0.976 403 R CB -0.366 29.841 30.300 -0.155 0.000 0.870 403 R HN -0.663 7.459 8.270 -0.215 0.019 0.445 404 S N -2.686 112.731 115.700 -0.471 0.000 2.402 404 S HA -0.249 3.984 4.470 -0.395 0.000 0.233 404 S C 1.060 175.398 174.600 -0.437 0.000 1.030 404 S CA 2.744 60.634 58.200 -0.518 0.000 1.003 404 S CB -0.290 62.505 63.200 -0.674 0.000 0.813 404 S HN -0.261 7.588 8.310 -0.532 0.143 0.477 405 H N -0.618 118.325 119.070 -0.212 0.000 2.276 405 H HA 0.042 4.521 4.556 -0.127 0.000 0.307 405 H C 0.850 176.118 175.328 -0.101 0.000 1.061 405 H CA 1.405 57.366 56.048 -0.144 0.000 1.336 405 H CB 0.480 30.159 29.762 -0.139 0.000 1.396 405 H HN -0.756 7.042 8.280 -0.580 0.134 0.503 406 D N 1.556 121.981 120.400 0.042 0.000 2.455 406 D HA -0.045 4.601 4.640 0.009 0.000 0.234 406 D C -0.082 176.199 176.300 -0.033 0.000 1.224 406 D CA -0.217 53.784 54.000 0.002 0.000 0.999 406 D CB -0.717 40.085 40.800 0.004 0.000 1.072 406 D HN -0.661 7.746 8.370 0.061 0.000 0.514 407 G N 1.238 110.016 108.800 -0.037 0.000 2.355 407 G HA2 0.115 4.037 3.960 -0.062 0.000 0.276 407 G HA3 0.115 4.046 3.960 -0.049 0.000 0.276 407 G C -0.944 173.938 174.900 -0.030 0.000 1.198 407 G CA 0.056 45.128 45.100 -0.047 0.000 0.876 407 G HN -0.342 7.933 8.290 -0.026 0.000 0.478 408 S N 2.107 117.789 115.700 -0.030 0.000 2.562 408 S HA 0.199 4.658 4.470 -0.018 0.000 0.274 408 S C -1.379 173.211 174.600 -0.018 0.000 1.160 408 S CA 0.139 58.327 58.200 -0.020 0.000 0.933 408 S CB 1.508 64.698 63.200 -0.016 0.000 1.100 408 S HN -0.002 8.286 8.310 -0.037 0.000 0.468 409 V N 4.193 124.098 119.914 -0.014 0.000 3.106 409 V HA 0.528 4.642 4.120 -0.010 0.000 0.280 409 V C -2.108 173.981 176.094 -0.008 0.000 1.525 409 V CA 0.189 62.483 62.300 -0.011 0.000 0.999 409 V CB 2.149 33.965 31.823 -0.012 0.000 1.186 409 V HN 0.487 8.669 8.190 -0.013 0.000 0.448 410 G N 5.344 114.140 108.800 -0.006 0.000 4.180 410 G HA2 -0.055 3.902 3.960 -0.005 0.000 0.234 410 G HA3 -0.055 3.902 3.960 -0.005 0.000 0.234 410 G C -1.729 173.168 174.900 -0.004 0.000 3.778 410 G CA -0.352 44.745 45.100 -0.005 0.000 0.598 410 G HN -0.073 8.213 8.290 -0.006 0.000 0.220 411 K N 0.330 120.728 120.400 -0.004 0.000 2.402 411 K HA -0.067 4.251 4.320 -0.003 0.000 0.265 411 K C -0.203 176.395 176.600 -0.002 0.000 0.978 411 K CA -0.055 56.230 56.287 -0.003 0.000 0.913 411 K CB 0.594 33.092 32.500 -0.002 0.000 0.954 411 K HN -0.149 8.099 8.250 -0.004 0.000 0.511 412 S N 0.658 116.357 115.700 -0.002 0.000 2.600 412 S HA -0.054 4.415 4.470 -0.002 0.000 0.265 412 S C 0.497 175.096 174.600 -0.002 0.000 1.325 412 S CA -0.305 57.894 58.200 -0.002 0.000 1.002 412 S CB 0.742 63.941 63.200 -0.002 0.000 0.921 412 S HN -0.101 8.207 8.310 -0.002 0.000 0.554 413 G N -1.099 107.700 108.800 -0.002 0.000 2.651 413 G HA2 0.140 4.099 3.960 -0.002 0.000 0.260 413 G HA3 0.140 4.099 3.960 -0.001 0.000 0.260 413 G C -1.532 173.367 174.900 -0.001 0.000 1.216 413 G CA -1.401 43.698 45.100 -0.002 0.000 0.913 413 G HN 0.124 8.413 8.290 -0.002 0.000 0.535 414 P HA 0.005 4.425 4.420 -0.001 0.000 0.269 414 P C -0.794 176.505 177.300 -0.001 0.000 1.263 414 P CA -0.221 62.878 63.100 -0.001 0.000 0.813 414 P CB -0.253 31.446 31.700 -0.001 0.000 0.868 415 S N 4.250 119.950 115.700 -0.001 0.000 2.585 415 S HA 0.024 4.493 4.470 -0.001 0.000 0.273 415 S C 0.500 175.100 174.600 -0.001 0.000 1.339 415 S CA 0.169 58.368 58.200 -0.001 0.000 1.028 415 S CB 0.607 63.806 63.200 -0.001 0.000 0.906 415 S HN 0.006 8.315 8.310 -0.001 0.000 0.528 416 S N 0.265 115.964 115.700 -0.001 0.000 2.569 416 S HA -0.173 4.297 4.470 -0.001 0.000 0.274 416 S C -0.098 174.501 174.600 -0.001 0.000 1.353 416 S CA 0.842 59.042 58.200 -0.001 0.000 1.023 416 S CB 0.301 63.501 63.200 -0.001 0.000 0.876 416 S HN 0.193 8.502 8.310 -0.001 0.000 0.540 417 G N 0.000 108.800 108.800 -0.001 0.000 5.446 417 G HA2 0.000 nan 3.960 nan 0.000 0.244 417 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 417 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 417 G HN 0.000 8.290 8.290 -0.001 0.000 0.925