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 1ezx_1_B DATA FIRST_RESID 359 DATA SEQUENCE SIPPEVKFNK PFVFLMIEQN TKSPLFMGKV VNPTQK 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 359 S HA 0.000 nan 4.470 nan 0.000 0.327 359 S C 0.000 174.596 174.600 -0.006 0.000 1.055 359 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 359 S CB 0.000 63.196 63.200 -0.006 0.000 0.593 360 I N 1.883 122.450 120.570 -0.005 0.000 2.439 360 I HA 0.455 4.625 4.170 0.000 0.000 0.285 360 I C -2.388 173.727 176.117 -0.003 0.000 1.021 360 I CA -1.686 59.612 61.300 -0.004 0.000 1.091 360 I CB 1.567 39.565 38.000 -0.003 0.000 1.242 360 I HN 0.580 nan 8.210 nan 0.000 0.439 361 P HA 0.289 nan 4.420 nan 0.000 0.274 361 P C -2.523 174.775 177.300 -0.004 0.000 1.246 361 P CA -1.012 62.087 63.100 -0.002 0.000 0.795 361 P CB -0.164 31.536 31.700 -0.001 0.000 1.006 362 P HA 0.037 nan 4.420 nan 0.000 0.268 362 P C -0.632 176.663 177.300 -0.009 0.000 1.205 362 P CA 0.183 63.278 63.100 -0.009 0.000 0.771 362 P CB 0.718 32.413 31.700 -0.010 0.000 0.858 363 E N 2.058 122.250 120.200 -0.014 0.000 2.081 363 E HA 0.323 4.673 4.350 0.000 0.000 0.276 363 E C -1.045 175.539 176.600 -0.027 0.000 0.950 363 E CA -0.759 55.633 56.400 -0.013 0.000 0.776 363 E CB 0.703 30.396 29.700 -0.012 0.000 1.094 363 E HN 0.141 nan 8.360 nan 0.000 0.402 364 V N 5.913 125.813 119.914 -0.022 0.000 2.328 364 V HA 0.292 4.412 4.120 0.000 0.000 0.278 364 V C -0.314 175.756 176.094 -0.040 0.000 1.021 364 V CA -0.657 61.606 62.300 -0.061 0.000 0.838 364 V CB 1.152 32.952 31.823 -0.039 0.000 0.999 364 V HN 0.587 nan 8.190 nan 0.000 0.447 365 K N 4.716 125.056 120.400 -0.100 0.000 2.274 365 K HA 0.530 4.850 4.320 0.000 0.000 0.262 365 K C -1.077 175.441 176.600 -0.135 0.000 0.961 365 K CA -0.487 55.777 56.287 -0.038 0.000 0.833 365 K CB 1.753 34.241 32.500 -0.020 0.000 1.102 365 K HN 0.437 nan 8.250 nan 0.000 0.436 366 F N 3.519 123.391 119.950 -0.129 0.000 2.541 366 F HA 0.096 4.623 4.527 0.000 0.000 0.351 366 F C 0.756 176.547 175.800 -0.016 0.000 1.209 366 F CA -0.635 57.256 58.000 -0.183 0.000 1.277 366 F CB -0.186 38.487 39.000 -0.545 0.000 1.632 366 F HN 0.508 nan 8.300 nan 0.000 0.619 367 N N 0.909 119.674 118.700 0.108 0.000 2.282 367 N HA 0.112 4.852 4.740 0.000 0.000 0.240 367 N C -0.585 174.995 175.510 0.117 0.000 1.182 367 N CA -0.447 52.672 53.050 0.116 0.000 0.874 367 N CB 0.184 38.706 38.487 0.058 0.000 1.126 367 N HN 0.477 nan 8.380 nan 0.000 0.516 368 K N -1.676 118.823 120.400 0.164 0.000 2.533 368 K HA 0.604 4.924 4.320 0.000 0.000 0.272 368 K C -3.236 173.502 176.600 0.229 0.000 0.985 368 K CA -1.944 54.425 56.287 0.136 0.000 0.876 368 K CB 0.582 33.125 32.500 0.071 0.000 1.452 368 K HN -0.306 nan 8.250 nan 0.000 0.439 369 P HA -0.065 nan 4.420 nan 0.000 0.261 369 P C -1.279 176.147 177.300 0.210 0.000 1.165 369 P CA 0.438 63.592 63.100 0.090 0.000 0.759 369 P CB -0.054 31.669 31.700 0.038 0.000 0.772 370 F N 0.879 120.910 119.950 0.136 0.000 2.645 370 F HA 0.696 5.223 4.527 0.000 0.000 0.310 370 F C -1.489 174.447 175.800 0.227 0.000 1.102 370 F CA -1.463 56.649 58.000 0.186 0.000 0.952 370 F CB 0.745 39.929 39.000 0.308 0.000 1.326 370 F HN -0.030 nan 8.300 nan 0.000 0.456 371 V N 2.758 122.934 119.914 0.437 0.000 2.612 371 V HA 0.693 4.813 4.120 0.000 0.000 0.301 371 V C -0.643 175.773 176.094 0.538 0.000 1.046 371 V CA -0.618 61.881 62.300 0.332 0.000 0.946 371 V CB 1.389 33.324 31.823 0.187 0.000 1.003 371 V HN 0.840 nan 8.190 nan 0.000 0.459 372 F N 3.567 123.631 119.950 0.189 0.000 2.631 372 F HA 0.900 5.427 4.527 0.000 0.000 0.308 372 F C -1.723 174.149 175.800 0.121 0.000 1.097 372 F CA -1.506 56.605 58.000 0.184 0.000 0.952 372 F CB 1.633 40.771 39.000 0.231 0.000 1.307 372 F HN 0.349 nan 8.300 nan 0.000 0.450 373 L N 3.229 124.527 121.223 0.125 0.000 2.410 373 L HA 0.624 4.964 4.340 0.000 0.000 0.270 373 L C -1.215 175.737 176.870 0.137 0.000 0.983 373 L CA -0.764 54.085 54.840 0.015 0.000 0.822 373 L CB 2.189 44.267 42.059 0.031 0.000 1.285 373 L HN 0.917 nan 8.230 nan 0.000 0.409 374 M N 5.173 124.856 119.600 0.137 0.000 2.061 374 M HA 0.547 5.027 4.480 0.000 0.000 0.346 374 M C -1.247 175.131 176.300 0.129 0.000 1.112 374 M CA 0.025 55.446 55.300 0.201 0.000 1.021 374 M CB 0.613 33.419 32.600 0.342 0.000 1.530 374 M HN 0.413 nan 8.290 nan 0.000 0.437 375 I N 2.898 123.526 120.570 0.097 0.000 2.474 375 I HA 0.336 4.506 4.170 0.000 0.000 0.294 375 I C -0.024 176.123 176.117 0.050 0.000 1.005 375 I CA -0.789 60.545 61.300 0.057 0.000 1.113 375 I CB 1.785 39.811 38.000 0.043 0.000 1.289 375 I HN 0.509 nan 8.210 nan 0.000 0.436 376 E N 5.641 125.860 120.200 0.032 0.000 2.229 376 E HA 0.138 4.488 4.350 0.000 0.000 0.283 376 E C 0.271 176.883 176.600 0.019 0.000 1.030 376 E CA -0.047 56.369 56.400 0.027 0.000 0.836 376 E CB 1.380 31.089 29.700 0.014 0.000 1.068 376 E HN 0.606 nan 8.360 nan 0.000 0.401 377 Q N 3.096 122.909 119.800 0.021 0.000 2.084 377 Q HA -0.189 4.151 4.340 0.000 0.000 0.202 377 Q C 1.482 177.488 176.000 0.011 0.000 0.978 377 Q CA 1.895 57.708 55.803 0.016 0.000 0.844 377 Q CB -0.031 28.717 28.738 0.017 0.000 0.898 377 Q HN 0.589 nan 8.270 nan 0.000 0.426 378 N N 0.009 118.715 118.700 0.009 0.000 2.039 378 N HA -0.156 4.584 4.740 0.000 0.000 0.193 378 N C 1.931 177.443 175.510 0.003 0.000 1.044 378 N CA 1.977 55.031 53.050 0.006 0.000 0.847 378 N CB -0.177 38.312 38.487 0.005 0.000 1.030 378 N HN 0.319 nan 8.380 nan 0.000 0.422 379 T N -1.817 112.737 114.554 0.000 0.000 3.023 379 T HA 0.079 4.430 4.350 0.000 0.000 0.266 379 T C 0.636 175.334 174.700 -0.004 0.000 1.093 379 T CA 0.498 62.596 62.100 -0.004 0.000 1.129 379 T CB 0.077 68.939 68.868 -0.009 0.000 0.899 379 T HN 0.035 nan 8.240 nan 0.000 0.491 380 K N 1.100 121.500 120.400 0.000 0.000 3.341 380 K HA -0.138 4.182 4.320 0.000 0.000 0.305 380 K C 0.309 176.906 176.600 -0.004 0.000 1.270 380 K CA 1.000 57.288 56.287 0.002 0.000 0.897 380 K CB -2.782 29.719 32.500 0.002 0.000 1.264 380 K HN 0.839 nan 8.250 nan 0.000 0.468 381 S N 1.009 116.702 115.700 -0.012 0.000 2.610 381 S HA 0.560 5.030 4.470 0.000 0.000 0.273 381 S C -2.186 172.395 174.600 -0.031 0.000 1.274 381 S CA -1.156 57.028 58.200 -0.026 0.000 1.023 381 S CB 1.795 64.973 63.200 -0.037 0.000 0.962 381 S HN -0.001 nan 8.310 nan 0.000 0.523 382 P HA 0.247 nan 4.420 nan 0.000 0.283 382 P C 0.243 177.471 177.300 -0.121 0.000 1.412 382 P CA -0.549 62.518 63.100 -0.055 0.000 0.912 382 P CB 0.801 32.471 31.700 -0.051 0.000 1.132 383 L N 3.234 124.380 121.223 -0.128 0.000 2.093 383 L HA 0.111 4.452 4.340 0.000 0.000 0.208 383 L C 0.877 177.307 176.870 -0.733 0.000 1.085 383 L CA 1.738 56.366 54.840 -0.353 0.000 0.755 383 L CB -1.156 40.807 42.059 -0.159 0.000 0.904 383 L HN 0.280 nan 8.230 nan 0.000 0.435 384 F N -2.340 117.585 119.950 -0.042 0.000 2.631 384 F HA 0.577 5.104 4.527 0.000 0.000 0.308 384 F C -0.141 175.546 175.800 -0.188 0.000 1.097 384 F CA -0.816 57.133 58.000 -0.084 0.000 0.952 384 F CB 1.679 40.657 39.000 -0.037 0.000 1.307 384 F HN -0.311 nan 8.300 nan 0.000 0.450 385 M N 1.143 120.698 119.600 -0.076 0.000 2.470 385 M HA 0.825 5.305 4.480 0.000 0.000 0.285 385 M C -1.183 174.849 176.300 -0.447 0.000 1.213 385 M CA -0.142 54.971 55.300 -0.311 0.000 0.901 385 M CB 2.686 35.185 32.600 -0.169 0.000 1.718 385 M HN 0.807 nan 8.290 nan 0.000 0.469 386 G N 2.191 110.557 108.800 -0.722 0.000 2.559 386 G HA2 0.484 4.444 3.960 0.000 0.000 0.291 386 G HA3 0.484 4.444 3.960 0.000 0.000 0.291 386 G C -2.482 172.323 174.900 -0.158 0.000 1.424 386 G CA -0.643 44.198 45.100 -0.431 0.000 0.786 386 G HN 0.683 nan 8.290 nan 0.000 0.485 387 K N 0.396 120.800 120.400 0.006 0.000 2.541 387 K HA 0.555 4.875 4.320 0.000 0.000 0.250 387 K C -1.414 175.137 176.600 -0.081 0.000 0.950 387 K CA -0.552 55.727 56.287 -0.013 0.000 0.805 387 K CB 2.407 34.890 32.500 -0.028 0.000 1.166 387 K HN 0.304 nan 8.250 nan 0.000 0.430 388 V N 5.145 124.865 119.914 -0.324 0.000 2.364 388 V HA 0.149 4.269 4.120 0.000 0.000 0.272 388 V C 0.775 176.704 176.094 -0.274 0.000 1.036 388 V CA -0.350 61.718 62.300 -0.387 0.000 0.880 388 V CB 1.305 32.648 31.823 -0.800 0.000 0.991 388 V HN 0.695 nan 8.190 nan 0.000 0.460 389 V N 3.818 123.658 119.914 -0.125 0.000 3.212 389 V HA 0.228 4.348 4.120 0.000 0.000 0.244 389 V C 0.681 176.757 176.094 -0.030 0.000 1.151 389 V CA 0.521 62.784 62.300 -0.061 0.000 1.119 389 V CB 0.051 31.853 31.823 -0.034 0.000 0.838 389 V HN 0.950 nan 8.190 nan 0.000 0.470 390 N N -0.060 118.621 118.700 -0.032 0.000 2.699 390 N HA 0.221 4.961 4.740 0.000 0.000 0.271 390 N C -2.526 172.977 175.510 -0.011 0.000 1.216 390 N CA -0.896 52.149 53.050 -0.009 0.000 0.844 390 N CB 2.296 40.781 38.487 -0.003 0.000 1.462 390 N HN -0.131 nan 8.380 nan 0.000 0.555 391 P HA -0.155 nan 4.420 nan 0.000 0.220 391 P C 1.083 178.381 177.300 -0.002 0.000 1.144 391 P CA 1.423 64.523 63.100 -0.001 0.000 0.800 391 P CB 0.162 31.876 31.700 0.024 0.000 0.772 392 T N -5.480 109.075 114.554 0.002 0.000 3.069 392 T HA 0.034 4.384 4.350 0.000 0.000 0.252 392 T C 0.824 175.523 174.700 -0.001 0.000 1.053 392 T CA -0.384 61.717 62.100 0.001 0.000 0.964 392 T CB -0.621 68.249 68.868 0.004 0.000 1.005 392 T HN 0.086 nan 8.240 nan 0.000 0.532 393 Q N 1.748 121.547 119.800 -0.003 0.000 2.308 393 Q HA 0.384 4.724 4.340 0.000 0.000 0.313 393 Q C -0.230 175.769 176.000 -0.002 0.000 1.075 393 Q CA 0.973 56.774 55.803 -0.003 0.000 0.995 393 Q CB -0.013 28.722 28.738 -0.005 0.000 1.107 393 Q HN 0.729 nan 8.270 nan 0.000 0.380 394 K N 0.000 120.399 120.400 -0.001 0.000 2.780 394 K HA 0.000 4.320 4.320 0.000 0.000 0.191 394 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 394 K CB 0.000 nan 32.500 nan 0.000 1.064 394 K HN 0.000 nan 8.250 nan 0.000 0.543