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 2fyz_1_B DATA FIRST_RESID 448 DATA SEQUENCE DISTELSKVN ASLQNTVKYI KESNHQLQSV IV 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 448 D HA 0.000 nan 4.640 nan 0.000 0.175 448 D C 0.000 176.301 176.300 0.002 0.000 2.045 448 D CA 0.000 54.001 54.000 0.002 0.000 0.868 448 D CB 0.000 40.801 40.800 0.002 0.000 0.688 449 I N 0.864 121.435 120.570 0.002 0.000 2.333 449 I HA -0.076 4.094 4.170 0.000 0.000 0.246 449 I C 1.822 177.940 176.117 0.002 0.000 1.106 449 I CA 1.086 62.387 61.300 0.002 0.000 1.411 449 I CB -0.155 37.846 38.000 0.002 0.000 1.082 449 I HN 0.043 nan 8.210 nan 0.000 0.420 450 S N 0.293 115.994 115.700 0.002 0.000 2.382 450 S HA -0.154 4.316 4.470 0.000 0.000 0.228 450 S C 2.028 176.629 174.600 0.002 0.000 1.027 450 S CA 1.844 60.045 58.200 0.001 0.000 0.991 450 S CB -0.299 62.901 63.200 0.001 0.000 0.823 450 S HN 0.453 nan 8.310 nan 0.000 0.469 451 T N 1.459 116.014 114.554 0.002 0.000 2.777 451 T HA -0.082 4.268 4.350 0.000 0.000 0.266 451 T C 1.856 176.558 174.700 0.003 0.000 1.040 451 T CA 1.456 63.557 62.100 0.002 0.000 1.141 451 T CB -0.298 68.572 68.868 0.002 0.000 0.868 451 T HN 0.335 nan 8.240 nan 0.000 0.444 452 E N 1.008 121.210 120.200 0.003 0.000 2.106 452 E HA 0.009 4.359 4.350 0.000 0.000 0.192 452 E C 1.989 178.592 176.600 0.004 0.000 0.984 452 E CA 0.855 57.257 56.400 0.004 0.000 0.806 452 E CB -0.485 29.218 29.700 0.004 0.000 0.750 452 E HN 0.429 nan 8.360 nan 0.000 0.458 453 L N -0.239 120.986 121.223 0.003 0.000 2.156 453 L HA -0.089 4.251 4.340 0.000 0.000 0.208 453 L C 2.513 179.385 176.870 0.003 0.000 1.095 453 L CA 1.157 55.999 54.840 0.003 0.000 0.770 453 L CB -0.431 41.629 42.059 0.003 0.000 0.914 453 L HN 0.179 nan 8.230 nan 0.000 0.439 454 S N 0.117 115.819 115.700 0.003 0.000 2.368 454 S HA -0.191 4.279 4.470 0.000 0.000 0.224 454 S C 1.980 176.583 174.600 0.004 0.000 1.029 454 S CA 1.349 59.551 58.200 0.003 0.000 0.988 454 S CB 0.050 63.251 63.200 0.002 0.000 0.838 454 S HN 0.311 nan 8.310 nan 0.000 0.462 455 K N 0.400 120.803 120.400 0.005 0.000 2.057 455 K HA -0.021 4.299 4.320 0.000 0.000 0.207 455 K C 2.028 178.634 176.600 0.009 0.000 1.049 455 K CA 1.398 57.689 56.287 0.008 0.000 0.931 455 K CB -0.428 32.077 32.500 0.008 0.000 0.714 455 K HN 0.211 nan 8.250 nan 0.000 0.440 456 V N 2.409 122.328 119.914 0.008 0.000 2.282 456 V HA -0.314 3.806 4.120 0.000 0.000 0.249 456 V C 1.797 177.897 176.094 0.010 0.000 1.057 456 V CA 1.885 64.191 62.300 0.009 0.000 1.032 456 V CB -0.496 31.331 31.823 0.007 0.000 0.645 456 V HN 0.389 nan 8.190 nan 0.000 0.447 457 N N 0.043 118.747 118.700 0.007 0.000 2.331 457 N HA -0.056 4.684 4.740 0.000 0.000 0.180 457 N C 1.844 177.357 175.510 0.005 0.000 1.019 457 N CA 1.409 54.462 53.050 0.005 0.000 0.881 457 N CB -0.303 38.185 38.487 0.002 0.000 0.972 457 N HN 0.513 nan 8.380 nan 0.000 0.435 458 A N 0.716 123.540 122.820 0.006 0.000 1.902 458 A HA -0.075 4.245 4.320 0.000 0.000 0.217 458 A C 2.509 180.101 177.584 0.012 0.000 1.181 458 A CA 1.558 53.598 52.037 0.005 0.000 0.623 458 A CB -0.614 18.390 19.000 0.007 0.000 0.818 458 A HN 0.231 nan 8.150 nan 0.000 0.443 459 S N 0.086 115.798 115.700 0.020 0.000 2.356 459 S HA -0.101 4.369 4.470 0.000 0.000 0.223 459 S C 1.834 176.455 174.600 0.036 0.000 1.032 459 S CA 1.478 59.698 58.200 0.034 0.000 1.005 459 S CB -0.491 62.728 63.200 0.031 0.000 0.867 459 S HN 0.510 nan 8.310 nan 0.000 0.449 460 L N 1.261 122.498 121.223 0.023 0.000 2.083 460 L HA -0.145 4.195 4.340 0.000 0.000 0.209 460 L C 2.769 179.648 176.870 0.015 0.000 1.083 460 L CA 1.012 55.865 54.840 0.022 0.000 0.752 460 L CB -0.612 41.455 42.059 0.014 0.000 0.899 460 L HN 0.286 nan 8.230 nan 0.000 0.433 461 Q N -0.097 119.705 119.800 0.004 0.000 2.119 461 Q HA -0.133 4.207 4.340 0.000 0.000 0.201 461 Q C 1.978 177.960 176.000 -0.030 0.000 0.972 461 Q CA 1.113 56.908 55.803 -0.013 0.000 0.847 461 Q CB -0.475 28.251 28.738 -0.020 0.000 0.903 461 Q HN 0.517 nan 8.270 nan 0.000 0.433 462 N N -0.103 118.587 118.700 -0.016 0.000 2.309 462 N HA -0.078 4.662 4.740 0.000 0.000 0.182 462 N C 1.593 177.113 175.510 0.017 0.000 1.018 462 N CA 1.054 54.078 53.050 -0.044 0.000 0.876 462 N CB -0.089 38.425 38.487 0.045 0.000 0.972 462 N HN 0.212 nan 8.380 nan 0.000 0.434 463 T N 0.808 115.407 114.554 0.075 0.000 2.746 463 T HA -0.048 4.302 4.350 0.000 0.000 0.267 463 T C 2.134 176.878 174.700 0.073 0.000 1.039 463 T CA 0.809 62.979 62.100 0.116 0.000 1.142 463 T CB -0.117 68.795 68.868 0.074 0.000 0.866 463 T HN -0.026 nan 8.240 nan 0.000 0.444 464 V N 1.772 121.696 119.914 0.016 0.000 2.358 464 V HA -0.151 3.969 4.120 0.000 0.000 0.246 464 V C 2.488 178.560 176.094 -0.037 0.000 1.047 464 V CA 1.596 63.895 62.300 -0.002 0.000 1.035 464 V CB -0.570 31.245 31.823 -0.013 0.000 0.658 464 V HN 0.472 nan 8.190 nan 0.000 0.452 465 K N -0.359 119.974 120.400 -0.113 0.000 2.044 465 K HA -0.241 4.079 4.320 0.000 0.000 0.210 465 K C 2.147 178.604 176.600 -0.238 0.000 1.049 465 K CA 2.225 58.376 56.287 -0.227 0.000 0.927 465 K CB -0.373 31.891 32.500 -0.394 0.000 0.713 465 K HN 0.550 nan 8.250 nan 0.000 0.443 466 Y N 0.535 120.838 120.300 0.006 0.000 2.373 466 Y HA -0.044 4.506 4.550 0.000 0.000 0.293 466 Y C 2.144 178.053 175.900 0.015 0.000 1.129 466 Y CA 0.557 58.664 58.100 0.010 0.000 1.226 466 Y CB 0.061 38.526 38.460 0.009 0.000 1.000 466 Y HN 0.021 nan 8.280 nan 0.000 0.549 467 I N 0.131 120.779 120.570 0.131 0.000 2.252 467 I HA -0.307 3.863 4.170 0.000 0.000 0.245 467 I C 2.162 178.320 176.117 0.068 0.000 1.102 467 I CA 1.453 62.806 61.300 0.089 0.000 1.385 467 I CB -0.310 37.724 38.000 0.058 0.000 1.064 467 I HN 0.169 nan 8.210 nan 0.000 0.414 468 K N 0.298 120.721 120.400 0.039 0.000 2.097 468 K HA -0.246 4.074 4.320 0.000 0.000 0.206 468 K C 2.040 178.682 176.600 0.070 0.000 1.049 468 K CA 1.490 57.797 56.287 0.034 0.000 0.933 468 K CB -0.160 32.335 32.500 -0.008 0.000 0.717 468 K HN 0.152 nan 8.250 nan 0.000 0.442 469 E N 1.223 121.467 120.200 0.073 0.000 2.051 469 E HA -0.175 4.175 4.350 0.000 0.000 0.192 469 E C 1.997 178.687 176.600 0.150 0.000 0.991 469 E CA 1.782 58.254 56.400 0.121 0.000 0.799 469 E CB -0.409 29.376 29.700 0.141 0.000 0.748 469 E HN 0.099 nan 8.360 nan 0.000 0.449 470 S N -0.195 115.580 115.700 0.125 0.000 2.365 470 S HA -0.187 4.283 4.470 0.000 0.000 0.225 470 S C 1.796 176.440 174.600 0.074 0.000 1.039 470 S CA 1.647 59.902 58.200 0.091 0.000 1.033 470 S CB -0.497 62.750 63.200 0.078 0.000 0.887 470 S HN 0.339 nan 8.310 nan 0.000 0.447 471 N N 0.251 118.998 118.700 0.078 0.000 2.244 471 N HA -0.090 4.650 4.740 0.000 0.000 0.183 471 N C 1.559 177.115 175.510 0.076 0.000 1.016 471 N CA 1.356 54.443 53.050 0.062 0.000 0.866 471 N CB -0.890 37.631 38.487 0.056 0.000 0.980 471 N HN 0.675 nan 8.380 nan 0.000 0.430 472 H N 1.540 120.620 119.070 0.016 0.000 2.290 472 H HA -0.019 4.537 4.556 0.000 0.000 0.298 472 H C 1.754 177.090 175.328 0.014 0.000 1.087 472 H CA 1.769 57.825 56.048 0.013 0.000 1.291 472 H CB -0.024 29.745 29.762 0.012 0.000 1.369 472 H HN 0.075 nan 8.280 nan 0.000 0.492 473 Q N 0.171 119.937 119.800 -0.057 0.000 2.181 473 Q HA -0.122 4.218 4.340 0.000 0.000 0.205 473 Q C 2.631 178.571 176.000 -0.101 0.000 0.980 473 Q CA 1.311 57.050 55.803 -0.106 0.000 0.862 473 Q CB -0.268 28.468 28.738 -0.003 0.000 0.905 473 Q HN 0.557 nan 8.270 nan 0.000 0.429 474 L N 0.737 121.927 121.223 -0.055 0.000 2.291 474 L HA -0.144 4.196 4.340 0.000 0.000 0.214 474 L C 2.133 178.969 176.870 -0.057 0.000 1.120 474 L CA 0.504 55.319 54.840 -0.041 0.000 0.799 474 L CB -0.355 41.697 42.059 -0.012 0.000 0.925 474 L HN 0.159 nan 8.230 nan 0.000 0.446 475 Q N -0.314 119.432 119.800 -0.091 0.000 2.443 475 Q HA -0.140 4.200 4.340 0.000 0.000 0.213 475 Q C 2.211 178.161 176.000 -0.083 0.000 0.982 475 Q CA 1.178 56.931 55.803 -0.084 0.000 0.894 475 Q CB -0.212 28.460 28.738 -0.110 0.000 0.947 475 Q HN 0.478 nan 8.270 nan 0.000 0.480 476 S N 0.042 115.684 115.700 -0.097 0.000 2.404 476 S HA 0.085 4.555 4.470 0.000 0.000 0.223 476 S C 1.239 175.813 174.600 -0.044 0.000 1.040 476 S CA 0.461 58.618 58.200 -0.071 0.000 0.957 476 S CB -0.228 62.924 63.200 -0.079 0.000 0.826 476 S HN 0.433 nan 8.310 nan 0.000 0.491 477 V N 2.862 122.752 119.914 -0.039 0.000 2.475 477 V HA 0.266 4.386 4.120 0.000 0.000 0.292 477 V C 0.945 177.028 176.094 -0.019 0.000 1.003 477 V CA 0.742 63.027 62.300 -0.025 0.000 1.120 477 V CB -1.173 30.638 31.823 -0.021 0.000 0.937 477 V HN 0.512 nan 8.190 nan 0.000 0.476 478 I N 1.497 122.058 120.570 -0.015 0.000 5.196 478 I HA -0.283 3.887 4.170 0.000 0.000 0.164 478 I C 1.085 177.195 176.117 -0.012 0.000 1.758 478 I CA 0.817 62.109 61.300 -0.012 0.000 1.335 478 I CB -2.233 35.761 38.000 -0.009 0.000 3.036 478 I HN 2.184 nan 8.210 nan 0.000 0.230 479 V N 0.000 119.904 119.914 -0.017 0.000 0.000 479 V HA 0.000 4.120 4.120 0.000 0.000 0.000 479 V CA 0.000 62.290 62.300 -0.016 0.000 0.000 479 V CB 0.000 nan 31.823 nan 0.000 0.000 479 V HN 0.000 nan 8.190 nan 0.000 0.000