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 2epz_1_A DATA FIRST_RESID 493 DATA SEQUENCE GSSGSSGTGE KPFDCIDCGK AFSDHIGLNQ HRRIHTGEKP SGPSSG 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 493 G HA2 0.000 nan 3.960 nan 0.000 0.244 493 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 493 G C 0.000 174.895 174.900 -0.009 0.000 0.946 493 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 494 S N 1.678 117.371 115.700 -0.013 0.000 2.565 494 S HA 0.401 4.858 4.470 -0.021 0.000 0.290 494 S C -0.769 173.822 174.600 -0.016 0.000 1.150 494 S CA -0.220 57.968 58.200 -0.019 0.000 1.058 494 S CB 1.891 65.075 63.200 -0.026 0.000 1.032 494 S HN 0.087 8.391 8.310 -0.011 0.000 0.510 495 S N 1.750 117.440 115.700 -0.017 0.000 2.638 495 S HA 0.185 4.648 4.470 -0.012 0.000 0.302 495 S C -0.668 173.923 174.600 -0.015 0.000 1.096 495 S CA -0.368 57.824 58.200 -0.014 0.000 0.953 495 S CB 0.712 63.905 63.200 -0.012 0.000 1.107 495 S HN 0.147 8.445 8.310 -0.020 0.000 0.503 496 G N 3.549 112.342 108.800 -0.013 0.000 3.445 496 G HA2 0.022 3.975 3.960 -0.011 0.000 0.680 496 G HA3 0.022 3.973 3.960 -0.014 0.000 0.680 496 G C 0.089 174.981 174.900 -0.014 0.000 0.972 496 G CA -0.535 44.557 45.100 -0.013 0.000 0.798 496 G HN 0.149 8.433 8.290 -0.011 0.000 0.461 497 S N 2.155 117.849 115.700 -0.011 0.000 2.356 497 S HA -0.087 4.376 4.470 -0.012 0.000 0.219 497 S C 0.480 175.073 174.600 -0.012 0.000 1.036 497 S CA 0.405 58.598 58.200 -0.011 0.000 0.965 497 S CB 0.321 63.516 63.200 -0.009 0.000 0.864 497 S HN 0.101 8.405 8.310 -0.010 0.000 0.471 498 S N 1.438 117.132 115.700 -0.010 0.000 2.580 498 S HA -0.003 4.461 4.470 -0.010 0.000 0.274 498 S C 0.281 174.874 174.600 -0.011 0.000 1.329 498 S CA 0.650 58.844 58.200 -0.010 0.000 1.036 498 S CB 0.242 63.437 63.200 -0.008 0.000 0.919 498 S HN -0.466 7.838 8.310 -0.009 0.000 0.515 499 G N 4.683 113.477 108.800 -0.011 0.000 2.325 499 G HA2 -0.119 3.835 3.960 -0.009 0.000 0.248 499 G HA3 -0.119 3.834 3.960 -0.011 0.000 0.248 499 G C 0.734 175.625 174.900 -0.014 0.000 1.108 499 G CA 0.178 45.272 45.100 -0.011 0.000 0.881 499 G HN 0.402 8.686 8.290 -0.010 0.000 0.494 500 T N -0.256 114.289 114.554 -0.015 0.000 2.770 500 T HA -0.130 4.206 4.350 -0.022 0.000 0.263 500 T C 0.915 175.604 174.700 -0.018 0.000 1.039 500 T CA 0.841 62.930 62.100 -0.019 0.000 1.142 500 T CB 0.514 69.371 68.868 -0.019 0.000 0.868 500 T HN -0.216 8.016 8.240 -0.013 0.000 0.435 501 G N 0.465 109.257 108.800 -0.013 0.000 2.698 501 G HA2 -0.245 3.712 3.960 -0.005 0.000 0.225 501 G HA3 -0.245 3.711 3.960 -0.007 0.000 0.225 501 G C -1.602 173.293 174.900 -0.008 0.000 1.345 501 G CA -0.658 44.437 45.100 -0.008 0.000 0.871 501 G HN -0.427 7.856 8.290 -0.012 0.000 0.540 502 E N 2.433 122.633 120.200 0.001 0.000 2.109 502 E HA 0.180 4.522 4.350 -0.012 0.000 0.278 502 E C -0.930 175.678 176.600 0.014 0.000 0.954 502 E CA -0.426 55.975 56.400 0.000 0.000 0.779 502 E CB 0.000 29.704 29.700 0.006 0.000 1.093 502 E HN 0.176 8.540 8.360 0.006 0.000 0.401 503 K N 4.522 124.921 120.400 -0.002 0.000 2.950 503 K HA 0.455 4.826 4.320 0.084 0.000 0.199 503 K C -1.508 175.076 176.600 -0.027 0.000 1.144 503 K CA -1.710 54.593 56.287 0.027 0.000 0.983 503 K CB 0.587 33.099 32.500 0.021 0.000 1.187 503 K HN 0.153 8.390 8.250 -0.022 0.000 0.595 504 P HA 0.013 4.304 4.420 -0.214 0.000 0.226 504 P C -0.620 176.435 177.300 -0.407 0.000 1.153 504 P CA 0.983 63.874 63.100 -0.349 0.000 0.777 504 P CB 0.568 31.922 31.700 -0.576 0.000 0.794 505 F N 1.200 121.214 119.950 0.108 0.000 2.395 505 F HA 0.119 4.725 4.527 0.131 0.000 0.347 505 F C -2.168 173.771 175.800 0.231 0.000 1.157 505 F CA -2.106 55.987 58.000 0.156 0.000 1.272 505 F CB -1.103 38.000 39.000 0.172 0.000 1.607 505 F HN -0.749 7.522 8.300 0.046 0.056 0.571 506 D N -0.952 119.611 120.400 0.273 0.000 2.303 506 D HA -0.009 4.874 4.640 0.316 -0.054 0.236 506 D C -1.183 175.269 176.300 0.253 0.000 1.068 506 D CA -1.463 52.682 54.000 0.242 0.000 0.830 506 D CB 1.195 42.052 40.800 0.095 0.000 1.109 506 D HN -0.543 7.929 8.370 0.170 0.000 0.496 507 C N 3.387 122.900 119.300 0.356 0.000 2.519 507 C HA -0.064 4.560 4.460 0.274 0.000 0.402 507 C C 1.313 176.402 174.990 0.165 0.000 1.475 507 C CA 0.684 59.886 59.018 0.307 0.000 1.504 507 C CB -0.073 27.958 27.740 0.485 0.000 2.454 507 C HN 0.029 8.489 8.230 0.499 0.070 0.615 508 I N 2.345 122.979 120.570 0.106 0.000 3.251 508 I HA -0.086 4.111 4.170 0.045 0.000 0.277 508 I C -0.397 175.711 176.117 -0.014 0.000 1.268 508 I CA 1.420 62.747 61.300 0.044 0.000 1.449 508 I CB -0.248 37.775 38.000 0.037 0.000 1.083 508 I HN 0.165 8.447 8.210 0.120 0.000 0.464 509 D N 2.435 122.791 120.400 -0.073 0.000 2.103 509 D HA -0.126 4.396 4.640 -0.197 0.000 0.199 509 D C 0.913 177.063 176.300 -0.250 0.000 0.978 509 D CA 2.187 56.019 54.000 -0.280 0.000 0.829 509 D CB -0.044 40.323 40.800 -0.722 0.000 0.981 509 D HN 0.288 8.600 8.370 -0.009 0.053 0.464 510 C N -5.568 113.662 119.300 -0.116 0.000 2.563 510 C HA 0.515 4.974 4.460 -0.002 0.000 0.346 510 C C 1.124 176.152 174.990 0.064 0.000 1.334 510 C CA -0.191 58.850 59.018 0.038 0.000 1.938 510 C CB 3.118 31.005 27.740 0.245 0.000 2.445 510 C HN -0.368 7.847 8.230 -0.025 0.000 0.541 511 G N 1.655 110.504 108.800 0.082 0.000 2.145 511 G HA2 -0.286 3.773 3.960 0.047 0.000 0.145 511 G HA3 -0.286 3.694 3.960 0.032 0.000 0.145 511 G C -0.791 174.127 174.900 0.031 0.000 1.017 511 G CA -0.276 44.854 45.100 0.050 0.000 0.682 511 G HN -0.081 8.282 8.290 0.120 0.000 0.504 512 K N 0.524 120.958 120.400 0.058 0.000 2.118 512 K HA -0.034 4.195 4.320 -0.152 0.000 0.240 512 K C -1.087 175.401 176.600 -0.186 0.000 1.035 512 K CA -0.573 55.645 56.287 -0.115 0.000 0.899 512 K CB 1.314 33.691 32.500 -0.205 0.000 1.085 512 K HN -0.655 7.689 8.250 0.157 0.000 0.498 513 A N -1.080 121.410 122.820 -0.551 0.000 2.435 513 A HA 0.147 4.407 4.320 -0.100 0.000 0.304 513 A C -1.742 175.332 177.584 -0.850 0.000 1.064 513 A CA -0.821 50.971 52.037 -0.408 0.000 0.727 513 A CB 2.221 21.085 19.000 -0.228 0.000 1.284 513 A HN 0.002 7.694 8.150 -0.763 0.000 0.415 514 F N -0.490 119.493 119.950 0.055 0.000 2.641 514 F HA 0.147 4.692 4.527 0.030 0.000 0.308 514 F C -1.463 174.444 175.800 0.179 0.000 1.105 514 F CA -0.680 57.365 58.000 0.075 0.000 0.964 514 F CB 3.850 42.880 39.000 0.050 0.000 1.294 514 F HN -0.297 8.120 8.300 0.194 0.000 0.442 515 S N 0.713 116.598 115.700 0.308 0.000 2.552 515 S HA 0.087 4.779 4.470 0.370 0.000 0.246 515 S C -1.690 173.075 174.600 0.274 0.000 1.019 515 S CA -0.233 58.143 58.200 0.294 0.000 1.045 515 S CB -0.621 62.675 63.200 0.160 0.000 0.784 515 S HN 0.285 8.748 8.310 0.255 0.000 0.453 516 D N 0.549 121.050 120.400 0.168 0.000 2.812 516 D HA 0.064 4.555 4.640 -0.249 0.000 0.210 516 D C -0.909 174.997 176.300 -0.656 0.000 1.260 516 D CA 0.262 54.131 54.000 -0.219 0.000 0.817 516 D CB 1.919 42.667 40.800 -0.086 0.000 1.694 516 D HN -0.727 7.718 8.370 0.278 0.092 0.530 517 H N 4.607 122.887 119.070 -1.317 0.000 2.265 517 H HA -0.285 3.523 4.556 -1.246 0.000 0.295 517 H C 1.234 176.287 175.328 -0.459 0.000 1.084 517 H CA 4.404 59.822 56.048 -1.050 0.000 1.261 517 H CB 0.553 29.878 29.762 -0.729 0.000 1.360 517 H HN 0.513 8.110 8.280 -1.139 0.000 0.487 518 I N -1.570 118.603 120.570 -0.661 0.000 2.151 518 I HA -0.382 3.328 4.170 -0.766 0.000 0.243 518 I C 2.349 178.210 176.117 -0.426 0.000 1.080 518 I CA 2.914 63.881 61.300 -0.554 0.000 1.339 518 I CB -1.501 36.342 38.000 -0.262 0.000 1.039 518 I HN 0.262 8.246 8.210 -0.376 0.000 0.409 519 G N -0.581 108.021 108.800 -0.332 0.000 2.442 519 G HA2 -0.314 3.520 3.960 -0.209 0.000 0.219 519 G HA3 -0.314 3.562 3.960 -0.138 0.000 0.219 519 G C 1.464 175.976 174.900 -0.645 0.000 1.141 519 G CA 1.652 46.579 45.100 -0.289 0.000 0.763 519 G HN -0.148 7.962 8.290 -0.295 0.003 0.554 520 L N 1.696 122.504 121.223 -0.691 0.000 2.007 520 L HA -0.267 2.950 4.340 -1.871 0.000 0.205 520 L C 1.585 178.175 176.870 -0.467 0.000 1.073 520 L CA 2.554 56.889 54.840 -0.842 0.000 0.744 520 L CB -0.314 41.588 42.059 -0.262 0.000 0.898 520 L HN -0.287 7.535 8.230 -0.498 0.109 0.435 521 N N -1.620 116.853 118.700 -0.379 0.000 2.061 521 N HA -0.495 4.161 4.740 -0.139 0.000 0.193 521 N C 2.262 177.639 175.510 -0.221 0.000 1.030 521 N CA 3.710 56.605 53.050 -0.259 0.000 0.856 521 N CB 0.102 38.377 38.487 -0.354 0.000 1.023 521 N HN 0.013 8.102 8.380 -0.485 0.000 0.424 522 Q N -3.759 115.882 119.800 -0.265 0.000 2.234 522 Q HA -0.316 3.931 4.340 -0.156 0.000 0.206 522 Q C 1.255 177.165 176.000 -0.150 0.000 0.980 522 Q CA 2.545 58.237 55.803 -0.186 0.000 0.869 522 Q CB 0.240 28.875 28.738 -0.171 0.000 0.912 522 Q HN -0.054 8.010 8.270 -0.343 0.000 0.436 523 H N -1.604 117.283 119.070 -0.306 0.000 2.465 523 H HA 0.044 4.507 4.556 -0.154 0.000 0.289 523 H C 2.037 177.271 175.328 -0.155 0.000 1.022 523 H CA 2.398 58.306 56.048 -0.233 0.000 1.340 523 H CB 0.732 30.275 29.762 -0.365 0.000 1.437 523 H HN -0.348 7.610 8.280 -0.254 0.170 0.539 524 R N 0.494 120.907 120.500 -0.145 0.000 2.293 524 R HA -0.197 4.205 4.340 0.103 0.000 0.219 524 R C 1.731 177.941 176.300 -0.150 0.000 1.091 524 R CA 3.046 59.120 56.100 -0.043 0.000 1.004 524 R CB -0.710 29.628 30.300 0.064 0.000 0.865 524 R HN 0.011 8.119 8.270 -0.098 0.104 0.469 525 R N -1.778 118.607 120.500 -0.191 0.000 2.170 525 R HA -0.309 3.970 4.340 -0.102 0.000 0.242 525 R C 2.284 178.460 176.300 -0.207 0.000 1.145 525 R CA 2.645 58.651 56.100 -0.157 0.000 0.984 525 R CB -0.482 29.737 30.300 -0.136 0.000 0.869 525 R HN -0.586 7.506 8.270 -0.193 0.062 0.455 526 I N -6.133 114.209 120.570 -0.380 0.000 2.546 526 I HA -0.281 3.729 4.170 -0.265 0.000 0.255 526 I C 0.477 176.362 176.117 -0.386 0.000 1.163 526 I CA 2.313 63.356 61.300 -0.428 0.000 1.457 526 I CB 0.077 37.709 38.000 -0.613 0.000 1.092 526 I HN -0.704 7.175 8.210 -0.489 0.037 0.434 527 H N -1.679 117.322 119.070 -0.114 0.000 2.418 527 H HA 0.211 4.739 4.556 -0.048 0.000 0.300 527 H C 1.037 176.339 175.328 -0.042 0.000 1.041 527 H CA 0.775 56.786 56.048 -0.061 0.000 1.364 527 H CB 1.421 31.158 29.762 -0.043 0.000 1.439 527 H HN -0.352 7.503 8.280 -0.456 0.151 0.540 528 T N -1.446 113.144 114.554 0.061 0.000 2.793 528 T HA -0.292 4.084 4.350 0.043 0.000 0.289 528 T C 0.345 175.045 174.700 -0.000 0.000 0.956 528 T CA 2.157 64.273 62.100 0.027 0.000 1.177 528 T CB 0.006 68.879 68.868 0.008 0.000 0.897 528 T HN -0.170 8.093 8.240 0.038 0.000 0.533 529 G N 6.400 115.204 108.800 0.007 0.000 3.426 529 G HA2 -0.149 3.809 3.960 -0.003 0.000 0.196 529 G HA3 -0.149 3.804 3.960 -0.012 0.000 0.196 529 G C -0.960 173.942 174.900 0.003 0.000 1.763 529 G CA -0.282 44.816 45.100 -0.002 0.000 1.210 529 G HN 0.195 8.495 8.290 0.017 0.000 0.472 530 E N 3.518 123.723 120.200 0.007 0.000 2.174 530 E HA 0.160 4.514 4.350 0.007 0.000 0.282 530 E C -0.960 175.652 176.600 0.020 0.000 0.992 530 E CA -0.376 56.031 56.400 0.011 0.000 0.803 530 E CB 0.722 30.427 29.700 0.008 0.000 1.090 530 E HN 0.001 8.365 8.360 0.007 0.000 0.396 531 K N 3.378 123.787 120.400 0.016 0.000 2.295 531 K HA 0.352 4.684 4.320 0.021 0.000 0.239 531 K C -1.850 174.758 176.600 0.014 0.000 0.991 531 K CA -2.334 53.963 56.287 0.016 0.000 0.845 531 K CB 0.872 33.379 32.500 0.012 0.000 1.197 531 K HN 0.109 8.366 8.250 0.011 0.000 0.441 532 P HA 0.131 4.559 4.420 0.012 0.000 0.271 532 P C -0.967 176.338 177.300 0.008 0.000 1.226 532 P CA 0.016 63.122 63.100 0.011 0.000 0.765 532 P CB 0.371 32.077 31.700 0.010 0.000 0.835 533 S N 3.608 119.312 115.700 0.008 0.000 2.758 533 S HA 0.059 4.532 4.470 0.006 0.000 0.292 533 S C 0.340 174.943 174.600 0.005 0.000 1.131 533 S CA -0.357 57.846 58.200 0.006 0.000 0.997 533 S CB 1.438 64.641 63.200 0.005 0.000 1.111 533 S HN -0.036 8.279 8.310 0.008 0.000 0.552 534 G N 0.981 109.784 108.800 0.004 0.000 2.526 534 G HA2 -0.140 3.823 3.960 0.004 0.000 0.250 534 G HA3 -0.140 3.823 3.960 0.004 0.000 0.250 534 G C -1.877 173.025 174.900 0.004 0.000 1.289 534 G CA -0.804 44.299 45.100 0.004 0.000 0.947 534 G HN 0.004 8.296 8.290 0.004 0.000 0.517 535 P HA -0.009 4.412 4.420 0.003 0.000 0.217 535 P C -0.553 176.749 177.300 0.003 0.000 1.151 535 P CA 0.962 64.064 63.100 0.003 0.000 0.828 535 P CB 0.406 32.108 31.700 0.003 0.000 0.788 536 S N -3.265 112.437 115.700 0.003 0.000 2.599 536 S HA 0.200 4.672 4.470 0.003 0.000 0.294 536 S C -0.172 174.431 174.600 0.004 0.000 1.094 536 S CA -1.143 57.059 58.200 0.003 0.000 0.931 536 S CB 3.345 66.547 63.200 0.003 0.000 1.093 536 S HN -0.821 7.492 8.310 0.004 0.000 0.488 537 S N 0.794 116.496 115.700 0.004 0.000 2.341 537 S HA 0.051 4.524 4.470 0.005 0.000 0.216 537 S C 0.754 175.356 174.600 0.005 0.000 1.034 537 S CA 0.592 58.794 58.200 0.005 0.000 0.964 537 S CB 0.343 63.545 63.200 0.004 0.000 0.882 537 S HN 0.322 8.634 8.310 0.003 0.000 0.469 538 G N 0.000 108.802 108.800 0.004 0.000 5.446 538 G HA2 0.000 nan 3.960 nan 0.000 0.244 538 G HA3 0.000 3.963 3.960 0.004 0.000 0.244 538 G CA 0.000 45.102 45.100 0.004 0.000 0.502 538 G HN 0.000 8.292 8.290 0.003 0.000 0.925