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 2stb_1_I DATA FIRST_RESID 501 DATA SEQUENCE RVcPKILMEc KKDSDcLAEc IcLEHGYcG 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 501 R HA 0.000 nan 4.340 nan 0.000 0.208 501 R C 0.000 176.306 176.300 0.010 0.000 0.893 501 R CA 0.000 56.106 56.100 0.010 0.000 0.921 501 R CB 0.000 30.306 30.300 0.010 0.000 0.687 502 V N 2.648 122.568 119.914 0.009 0.000 2.425 502 V HA 0.106 4.226 4.120 -0.000 0.000 0.276 502 V C 0.271 176.372 176.094 0.012 0.000 1.017 502 V CA 0.033 62.338 62.300 0.009 0.000 1.062 502 V CB 0.783 32.611 31.823 0.008 0.000 0.997 502 V HN 0.731 nan 8.190 nan 0.000 0.476 503 c N 9.545 128.153 118.600 0.014 0.000 2.344 503 c HA 0.625 5.195 4.570 -0.000 0.000 0.326 503 c C -1.935 172.165 174.090 0.017 0.000 1.201 503 c CA -1.834 54.506 56.329 0.018 0.000 1.410 503 c CB 0.903 43.427 42.510 0.023 0.000 2.070 503 c HN 0.840 nan 8.230 nan 0.000 0.445 504 P HA 0.143 nan 4.420 nan 0.000 0.269 504 P C -0.468 176.842 177.300 0.017 0.000 1.209 504 P CA 0.214 63.322 63.100 0.014 0.000 0.776 504 P CB 0.639 32.347 31.700 0.014 0.000 0.876 505 K N 1.685 122.092 120.400 0.012 0.000 3.100 505 K HA 0.239 4.559 4.320 -0.000 0.000 0.256 505 K C 0.649 177.254 176.600 0.008 0.000 1.146 505 K CA -0.255 56.038 56.287 0.010 0.000 1.233 505 K CB -0.511 31.992 32.500 0.004 0.000 1.226 505 K HN 0.481 nan 8.250 nan 0.000 0.442 506 I N 0.875 121.454 120.570 0.015 0.000 2.532 506 I HA 0.127 4.297 4.170 -0.000 0.000 0.292 506 I C -0.614 175.515 176.117 0.020 0.000 1.014 506 I CA -1.002 60.307 61.300 0.015 0.000 1.340 506 I CB 0.766 38.778 38.000 0.019 0.000 1.422 506 I HN 0.038 nan 8.210 nan 0.000 0.528 507 L N 8.458 129.687 121.223 0.009 0.000 2.281 507 L HA 0.438 4.778 4.340 -0.000 0.000 0.285 507 L C -0.600 176.325 176.870 0.093 0.000 1.074 507 L CA 0.475 55.320 54.840 0.008 0.000 0.817 507 L CB 0.692 42.711 42.059 -0.066 0.000 1.168 507 L HN 0.708 nan 8.230 nan 0.000 0.434 508 M N 4.236 123.946 119.600 0.184 0.000 2.271 508 M HA 0.403 4.882 4.480 -0.000 0.000 0.285 508 M C -1.063 175.349 176.300 0.187 0.000 1.059 508 M CA -0.468 54.924 55.300 0.153 0.000 0.940 508 M CB 1.760 34.408 32.600 0.081 0.000 1.636 508 M HN 0.582 nan 8.290 nan 0.000 0.460 509 E N 2.962 123.182 120.200 0.034 0.000 2.383 509 E HA 0.437 4.787 4.350 -0.000 0.000 0.264 509 E C -0.874 175.624 176.600 -0.170 0.000 1.050 509 E CA -0.283 55.958 56.400 -0.266 0.000 0.896 509 E CB 0.973 30.516 29.700 -0.260 0.000 0.982 509 E HN 0.774 nan 8.360 nan 0.000 0.424 510 c N 0.103 118.572 118.600 -0.219 0.000 3.173 510 c HA 0.476 5.046 4.570 -0.000 0.000 0.310 510 c C 0.430 174.448 174.090 -0.120 0.000 1.306 510 c CA -0.763 55.497 56.329 -0.115 0.000 1.426 510 c CB 1.426 43.902 42.510 -0.056 0.000 1.800 510 c HN 0.845 nan 8.230 nan 0.000 0.470 511 K N 0.606 120.962 120.400 -0.074 0.000 2.387 511 K HA 0.227 4.547 4.320 -0.000 0.000 0.197 511 K C 0.338 176.919 176.600 -0.033 0.000 1.127 511 K CA 0.320 56.573 56.287 -0.057 0.000 0.950 511 K CB 0.309 32.780 32.500 -0.049 0.000 1.017 511 K HN 0.783 nan 8.250 nan 0.000 0.519 512 K N 0.463 120.848 120.400 -0.025 0.000 2.482 512 K HA 0.255 4.574 4.320 -0.000 0.000 0.257 512 K C -0.605 175.992 176.600 -0.005 0.000 0.969 512 K CA -0.497 55.783 56.287 -0.012 0.000 0.842 512 K CB 1.424 33.918 32.500 -0.010 0.000 1.359 512 K HN -0.313 nan 8.250 nan 0.000 0.441 513 D N 1.049 121.451 120.400 0.003 0.000 2.133 513 D HA -0.144 4.496 4.640 -0.000 0.000 0.195 513 D C 1.295 177.598 176.300 0.006 0.000 0.997 513 D CA 1.964 55.969 54.000 0.009 0.000 0.840 513 D CB -0.246 40.560 40.800 0.010 0.000 0.947 513 D HN 0.605 nan 8.370 nan 0.000 0.452 514 S N 0.709 116.410 115.700 0.002 0.000 2.488 514 S HA -0.148 4.321 4.470 -0.000 0.000 0.246 514 S C 1.134 175.734 174.600 -0.000 0.000 0.992 514 S CA 0.899 59.100 58.200 0.001 0.000 0.963 514 S CB -0.133 63.066 63.200 -0.001 0.000 0.754 514 S HN 0.278 nan 8.310 nan 0.000 0.519 515 D N 0.638 121.037 120.400 -0.002 0.000 2.289 515 D HA 0.084 4.724 4.640 -0.000 0.000 0.207 515 D C 0.733 177.035 176.300 0.004 0.000 0.966 515 D CA 0.259 54.256 54.000 -0.005 0.000 0.868 515 D CB -0.241 40.550 40.800 -0.015 0.000 0.943 515 D HN 0.359 nan 8.370 nan 0.000 0.514 516 c N 0.957 119.563 118.600 0.010 0.000 2.500 516 c HA 0.386 4.956 4.570 -0.000 0.000 0.367 516 c C 0.989 175.089 174.090 0.017 0.000 1.283 516 c CA -0.954 55.387 56.329 0.019 0.000 2.456 516 c CB 0.483 43.009 42.510 0.027 0.000 2.457 516 c HN 0.139 nan 8.230 nan 0.000 0.632 517 L N 1.785 123.020 121.223 0.020 0.000 2.439 517 L HA 0.514 4.854 4.340 -0.000 0.000 0.259 517 L C 1.217 178.096 176.870 0.016 0.000 1.129 517 L CA 0.272 55.122 54.840 0.016 0.000 0.803 517 L CB -0.039 42.030 42.059 0.017 0.000 1.161 517 L HN 1.039 nan 8.230 nan 0.000 0.462 518 A N 1.960 124.787 122.820 0.013 0.000 5.264 518 A HA -0.330 3.990 4.320 -0.000 0.000 0.342 518 A C 0.900 178.491 177.584 0.012 0.000 1.706 518 A CA 1.959 54.003 52.037 0.011 0.000 0.706 518 A CB -1.103 17.904 19.000 0.012 0.000 1.455 518 A HN 0.859 nan 8.150 nan 0.000 0.402 519 E N -0.841 119.367 120.200 0.013 0.000 2.609 519 E HA 0.351 4.701 4.350 -0.000 0.000 0.208 519 E C -0.527 176.084 176.600 0.018 0.000 1.013 519 E CA -0.338 56.070 56.400 0.014 0.000 1.093 519 E CB 0.107 29.814 29.700 0.011 0.000 1.129 519 E HN 0.572 nan 8.360 nan 0.000 0.450 520 c N 1.423 120.036 118.600 0.022 0.000 2.604 520 c HA 0.427 4.997 4.570 -0.000 0.000 0.396 520 c C 0.715 174.824 174.090 0.031 0.000 1.282 520 c CA -0.729 55.618 56.329 0.030 0.000 2.292 520 c CB -0.525 42.007 42.510 0.037 0.000 2.633 520 c HN 0.448 nan 8.230 nan 0.000 0.620 521 I N -0.230 120.364 120.570 0.039 0.000 2.957 521 I HA 0.529 4.699 4.170 -0.000 0.000 0.310 521 I C -0.439 175.710 176.117 0.054 0.000 1.063 521 I CA -0.577 60.745 61.300 0.037 0.000 1.033 521 I CB 1.162 39.181 38.000 0.032 0.000 1.230 521 I HN 0.554 nan 8.210 nan 0.000 0.447 522 c N 5.699 124.326 118.600 0.045 0.000 2.442 522 c HA 0.498 5.068 4.570 -0.000 0.000 0.362 522 c C 0.468 174.605 174.090 0.079 0.000 1.242 522 c CA -0.496 55.864 56.329 0.052 0.000 1.741 522 c CB -1.687 40.834 42.510 0.018 0.000 2.378 522 c HN 0.618 nan 8.230 nan 0.000 0.549 523 L N 5.090 126.401 121.223 0.147 0.000 2.456 523 L HA 0.258 4.598 4.340 -0.000 0.000 0.257 523 L C 1.781 178.764 176.870 0.188 0.000 1.162 523 L CA -0.109 54.833 54.840 0.170 0.000 0.808 523 L CB 0.261 42.453 42.059 0.222 0.000 1.136 523 L HN 0.714 nan 8.230 nan 0.000 0.466 524 E N 0.537 120.816 120.200 0.131 0.000 2.114 524 E HA -0.299 4.051 4.350 -0.000 0.000 0.199 524 E C 1.674 178.369 176.600 0.159 0.000 1.008 524 E CA 2.052 58.515 56.400 0.104 0.000 0.810 524 E CB -0.100 29.637 29.700 0.063 0.000 0.739 524 E HN 0.812 nan 8.360 nan 0.000 0.456 525 H N -1.967 117.137 119.070 0.057 0.000 2.568 525 H HA 0.166 4.722 4.556 -0.000 0.000 0.275 525 H C 1.049 176.405 175.328 0.047 0.000 1.028 525 H CA 0.271 56.371 56.048 0.087 0.000 1.173 525 H CB -0.110 29.746 29.762 0.157 0.000 1.335 525 H HN 0.293 nan 8.280 nan 0.000 0.614 526 G N -0.261 108.511 108.800 -0.046 0.000 2.160 526 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.244 526 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.244 526 G C -0.768 173.752 174.900 -0.632 0.000 1.022 526 G CA 0.306 45.227 45.100 -0.298 0.000 0.741 526 G HN 0.535 nan 8.290 nan 0.000 0.508 527 Y N -1.442 118.698 120.300 -0.266 0.000 2.534 527 Y HA 0.554 5.104 4.550 -0.000 0.000 0.345 527 Y C 1.007 176.895 175.900 -0.019 0.000 1.031 527 Y CA -1.105 56.852 58.100 -0.238 0.000 1.022 527 Y CB 1.174 39.356 38.460 -0.463 0.000 1.292 527 Y HN 0.291 nan 8.280 nan 0.000 0.459 528 c N 1.929 120.640 118.600 0.185 0.000 2.676 528 c HA 0.721 5.291 4.570 -0.000 0.000 0.416 528 c C 0.968 175.155 174.090 0.162 0.000 1.299 528 c CA 0.284 56.696 56.329 0.138 0.000 2.048 528 c CB -0.663 41.902 42.510 0.092 0.000 2.713 528 c HN 0.977 nan 8.230 nan 0.000 0.624 529 G N 0.000 108.873 108.800 0.121 0.000 0.000 529 G HA2 0.000 3.960 3.960 -0.000 0.000 0.000 529 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 529 G CA 0.000 45.158 45.100 0.096 0.000 0.000 529 G HN 0.000 nan 8.290 nan 0.000 0.000