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 2fp7_1_A DATA FIRST_RESID 49 DATA SEQUENCE ETDMWIERTA DITWESDAEI TGSSERVDVR LDDDGNFQLM 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 49 E HA 0.000 nan 4.350 nan 0.000 0.291 49 E C 0.000 176.620 176.600 0.034 0.000 1.382 49 E CA 0.000 56.414 56.400 0.023 0.000 0.976 49 E CB 0.000 29.711 29.700 0.019 0.000 0.812 50 T N 0.116 114.697 114.554 0.044 0.000 2.904 50 T HA 0.207 4.557 4.350 0.000 0.000 0.290 50 T C 0.063 174.818 174.700 0.093 0.000 1.018 50 T CA -0.017 62.121 62.100 0.064 0.000 1.075 50 T CB 0.361 69.272 68.868 0.071 0.000 0.986 50 T HN 0.562 nan 8.240 nan 0.000 0.523 51 D N 2.407 122.877 120.400 0.116 0.000 2.501 51 D HA 0.228 4.868 4.640 0.000 0.000 0.226 51 D C 0.141 176.620 176.300 0.298 0.000 1.198 51 D CA -0.108 54.003 54.000 0.186 0.000 0.830 51 D CB -0.086 40.800 40.800 0.144 0.000 1.014 51 D HN 0.379 nan 8.370 nan 0.000 0.496 52 M N 0.534 120.280 119.600 0.243 0.000 2.508 52 M HA 0.645 5.125 4.480 0.000 0.000 0.327 52 M C -1.332 175.176 176.300 0.346 0.000 1.160 52 M CA -0.943 54.464 55.300 0.177 0.000 0.980 52 M CB 1.908 34.523 32.600 0.025 0.000 1.693 52 M HN 0.254 nan 8.290 nan 0.000 0.452 53 W N 2.227 123.528 121.300 0.002 0.000 3.018 53 W HA 0.824 5.484 4.660 -0.000 0.000 0.352 53 W C -2.036 174.484 176.519 0.002 0.000 1.230 53 W CA -1.103 56.243 57.345 0.002 0.000 1.162 53 W CB 0.549 30.010 29.460 0.002 0.000 1.483 53 W HN 0.665 nan 8.180 nan 0.000 0.584 54 I N -0.539 120.127 120.570 0.159 0.000 2.603 54 I HA 0.724 4.894 4.170 0.000 0.000 0.300 54 I C -0.919 175.285 176.117 0.145 0.000 1.017 54 I CA -1.134 60.188 61.300 0.038 0.000 1.098 54 I CB 2.313 40.333 38.000 0.032 0.000 1.279 54 I HN 0.613 nan 8.210 nan 0.000 0.437 55 E N 4.090 124.331 120.200 0.068 0.000 2.263 55 E HA 0.367 4.717 4.350 0.000 0.000 0.268 55 E C -1.231 175.399 176.600 0.050 0.000 0.884 55 E CA -0.899 55.563 56.400 0.103 0.000 0.766 55 E CB 2.876 32.650 29.700 0.123 0.000 1.196 55 E HN 0.529 nan 8.360 nan 0.000 0.416 56 R N 1.225 121.756 120.500 0.051 0.000 2.491 56 R HA 0.130 4.470 4.340 0.000 0.000 0.283 56 R C 0.473 176.789 176.300 0.027 0.000 1.072 56 R CA 0.626 56.745 56.100 0.033 0.000 1.048 56 R CB 0.815 31.134 30.300 0.032 0.000 0.983 56 R HN 0.546 nan 8.270 nan 0.000 0.450 57 T N 0.960 115.524 114.554 0.017 0.000 2.980 57 T HA 0.400 4.750 4.350 0.000 0.000 0.252 57 T C -0.844 173.862 174.700 0.010 0.000 0.962 57 T CA 0.546 62.654 62.100 0.013 0.000 0.932 57 T CB 0.470 69.341 68.868 0.005 0.000 1.188 57 T HN 0.709 nan 8.240 nan 0.000 0.500 58 A N 0.601 123.427 122.820 0.010 0.000 2.601 58 A HA 0.628 4.948 4.320 0.000 0.000 0.291 58 A C -1.868 175.724 177.584 0.014 0.000 1.075 58 A CA -0.781 51.263 52.037 0.010 0.000 0.671 58 A CB 0.799 19.802 19.000 0.005 0.000 1.277 58 A HN 0.191 nan 8.150 nan 0.000 0.417 59 D N 0.322 120.732 120.400 0.017 0.000 2.357 59 D HA 0.405 5.045 4.640 0.000 0.000 0.242 59 D C -0.070 176.246 176.300 0.026 0.000 1.153 59 D CA 0.414 54.427 54.000 0.022 0.000 0.918 59 D CB 0.550 41.365 40.800 0.025 0.000 1.181 59 D HN 0.405 nan 8.370 nan 0.000 0.435 60 I N 1.166 121.755 120.570 0.031 0.000 2.308 60 I HA 0.161 4.331 4.170 0.000 0.000 0.293 60 I C 0.683 176.836 176.117 0.059 0.000 1.078 60 I CA 0.252 61.577 61.300 0.041 0.000 1.292 60 I CB 0.511 38.535 38.000 0.040 0.000 1.423 60 I HN 0.057 nan 8.210 nan 0.000 0.493 61 T N 5.623 120.221 114.554 0.072 0.000 2.843 61 T HA 0.257 4.608 4.350 0.000 0.000 0.302 61 T C -1.676 173.123 174.700 0.164 0.000 1.232 61 T CA -0.537 61.630 62.100 0.112 0.000 1.009 61 T CB 1.594 70.514 68.868 0.086 0.000 1.254 61 T HN 0.499 nan 8.240 nan 0.000 0.504 62 W N 3.419 124.719 121.300 0.000 0.000 2.316 62 W HA 0.463 5.123 4.660 0.000 0.000 0.311 62 W C -0.697 175.821 176.519 -0.000 0.000 1.217 62 W CA -0.457 56.888 57.345 -0.000 0.000 1.199 62 W CB 0.717 30.177 29.460 -0.001 0.000 1.202 62 W HN 0.757 nan 8.180 nan 0.000 0.528 63 E N 2.692 122.746 120.200 -0.242 0.000 2.115 63 E HA 0.023 4.373 4.350 0.000 0.000 0.282 63 E C 1.215 177.715 176.600 -0.167 0.000 0.987 63 E CA -0.127 56.187 56.400 -0.143 0.000 0.797 63 E CB 1.493 31.094 29.700 -0.165 0.000 1.086 63 E HN 0.465 nan 8.360 nan 0.000 0.397 64 S N 2.418 118.155 115.700 0.062 0.000 2.447 64 S HA -0.164 4.306 4.470 0.000 0.000 0.233 64 S C 1.128 175.745 174.600 0.028 0.000 1.006 64 S CA 1.101 59.377 58.200 0.126 0.000 0.957 64 S CB -0.066 63.228 63.200 0.156 0.000 0.773 64 S HN 0.607 nan 8.310 nan 0.000 0.507 65 D N 1.791 122.178 120.400 -0.022 0.000 2.339 65 D HA 0.331 4.971 4.640 0.000 0.000 0.217 65 D C 0.616 176.874 176.300 -0.070 0.000 1.050 65 D CA 0.155 54.136 54.000 -0.031 0.000 0.856 65 D CB -0.483 40.306 40.800 -0.019 0.000 0.922 65 D HN 0.488 nan 8.370 nan 0.000 0.518 66 A N 0.918 123.658 122.820 -0.134 0.000 2.561 66 A HA 0.006 4.327 4.320 0.000 0.000 0.234 66 A C 0.485 178.001 177.584 -0.114 0.000 1.055 66 A CA -0.112 51.827 52.037 -0.164 0.000 0.756 66 A CB -0.189 18.633 19.000 -0.296 0.000 0.986 66 A HN 0.351 nan 8.150 nan 0.000 0.505 67 E N 1.356 121.500 120.200 -0.093 0.000 2.414 67 E HA 0.250 4.600 4.350 0.000 0.000 0.263 67 E C -0.765 175.790 176.600 -0.075 0.000 1.000 67 E CA -0.020 56.340 56.400 -0.068 0.000 0.914 67 E CB 0.254 29.920 29.700 -0.056 0.000 0.948 67 E HN 0.500 nan 8.360 nan 0.000 0.444 68 I N 3.836 124.376 120.570 -0.051 0.000 2.331 68 I HA 0.252 4.422 4.170 0.000 0.000 0.292 68 I C 0.389 176.486 176.117 -0.033 0.000 0.998 68 I CA -0.093 61.181 61.300 -0.042 0.000 1.267 68 I CB 1.782 39.770 38.000 -0.020 0.000 1.386 68 I HN 0.473 nan 8.210 nan 0.000 0.476 69 T N 3.416 117.950 114.554 -0.035 0.000 2.762 69 T HA 0.752 5.102 4.350 0.000 0.000 0.301 69 T C -0.424 174.261 174.700 -0.025 0.000 1.299 69 T CA 0.351 62.434 62.100 -0.029 0.000 1.005 69 T CB 1.533 70.381 68.868 -0.034 0.000 1.377 69 T HN 1.142 nan 8.240 nan 0.000 0.504 70 G N 1.424 110.212 108.800 -0.021 0.000 2.757 70 G HA2 0.233 4.193 3.960 0.000 0.000 0.638 70 G HA3 0.233 4.193 3.960 0.000 0.000 0.638 70 G C -0.343 174.548 174.900 -0.016 0.000 1.344 70 G CA 0.085 45.173 45.100 -0.020 0.000 0.855 70 G HN 1.865 nan 8.290 nan 0.000 0.537 71 S N -1.692 113.998 115.700 -0.016 0.000 2.632 71 S HA 0.829 5.299 4.470 0.000 0.000 0.289 71 S C -0.308 174.283 174.600 -0.015 0.000 1.115 71 S CA 0.157 58.349 58.200 -0.013 0.000 0.889 71 S CB 2.168 65.360 63.200 -0.014 0.000 1.116 71 S HN 1.649 nan 8.310 nan 0.000 0.486 72 S N 2.016 117.709 115.700 -0.012 0.000 2.543 72 S HA 0.361 4.831 4.470 0.000 0.000 0.299 72 S C -0.428 174.161 174.600 -0.017 0.000 1.125 72 S CA -0.720 57.471 58.200 -0.014 0.000 1.098 72 S CB -0.078 63.117 63.200 -0.008 0.000 1.063 72 S HN 0.580 nan 8.310 nan 0.000 0.493 73 E N 2.400 122.586 120.200 -0.024 0.000 2.283 73 E HA 0.395 4.745 4.350 0.000 0.000 0.267 73 E C 0.031 176.613 176.600 -0.031 0.000 1.045 73 E CA -0.471 55.913 56.400 -0.027 0.000 0.884 73 E CB 0.975 30.656 29.700 -0.032 0.000 1.106 73 E HN 0.430 nan 8.360 nan 0.000 0.408 74 R N 0.545 121.028 120.500 -0.027 0.000 2.473 74 R HA 0.402 4.742 4.340 0.000 0.000 0.303 74 R C -0.814 175.468 176.300 -0.029 0.000 1.002 74 R CA -0.608 55.476 56.100 -0.028 0.000 0.884 74 R CB 1.400 31.689 30.300 -0.019 0.000 1.173 74 R HN 0.310 nan 8.270 nan 0.000 0.464 75 V N -1.121 118.770 119.914 -0.039 0.000 2.709 75 V HA 0.462 4.583 4.120 0.000 0.000 0.308 75 V C -0.643 175.433 176.094 -0.031 0.000 1.062 75 V CA -1.187 61.091 62.300 -0.036 0.000 0.901 75 V CB 2.418 34.212 31.823 -0.047 0.000 1.003 75 V HN 0.491 nan 8.190 nan 0.000 0.425 76 D N 3.738 124.130 120.400 -0.013 0.000 2.348 76 D HA 0.522 5.162 4.640 0.000 0.000 0.253 76 D C 0.183 176.490 176.300 0.011 0.000 1.161 76 D CA 0.358 54.358 54.000 0.001 0.000 0.876 76 D CB 1.866 42.670 40.800 0.007 0.000 1.160 76 D HN 1.003 nan 8.370 nan 0.000 0.459 77 V N 0.080 120.012 119.914 0.030 0.000 3.078 77 V HA 0.753 4.873 4.120 0.000 0.000 0.311 77 V C -0.680 175.493 176.094 0.130 0.000 1.138 77 V CA -1.282 61.066 62.300 0.080 0.000 1.007 77 V CB 2.540 34.407 31.823 0.072 0.000 1.045 77 V HN 0.591 nan 8.190 nan 0.000 0.432 78 R N 2.468 123.059 120.500 0.151 0.000 2.711 78 R HA 0.852 5.192 4.340 0.000 0.000 0.284 78 R C -1.549 174.837 176.300 0.142 0.000 0.968 78 R CA -0.868 55.309 56.100 0.129 0.000 0.924 78 R CB 2.042 32.380 30.300 0.063 0.000 1.162 78 R HN 0.720 nan 8.270 nan 0.000 0.465 79 L N 3.221 124.466 121.223 0.036 0.000 2.265 79 L HA 0.281 4.621 4.340 0.000 0.000 0.289 79 L C -0.862 175.926 176.870 -0.135 0.000 1.033 79 L CA -0.280 54.441 54.840 -0.199 0.000 0.814 79 L CB 0.940 42.783 42.059 -0.361 0.000 1.203 79 L HN 0.859 nan 8.230 nan 0.000 0.423 80 D N 1.888 122.210 120.400 -0.131 0.000 2.377 80 D HA 0.062 4.702 4.640 0.000 0.000 0.245 80 D C 0.342 176.585 176.300 -0.096 0.000 1.196 80 D CA -0.243 53.708 54.000 -0.083 0.000 0.962 80 D CB 0.666 41.435 40.800 -0.052 0.000 1.127 80 D HN 0.485 nan 8.370 nan 0.000 0.471 81 D N -1.005 119.357 120.400 -0.064 0.000 2.309 81 D HA -0.113 4.528 4.640 0.000 0.000 0.212 81 D C 0.817 177.080 176.300 -0.061 0.000 0.968 81 D CA 0.956 54.921 54.000 -0.058 0.000 0.882 81 D CB -0.156 40.621 40.800 -0.038 0.000 0.918 81 D HN 0.650 nan 8.370 nan 0.000 0.503 82 D N -1.194 119.167 120.400 -0.064 0.000 2.368 82 D HA 0.123 4.763 4.640 0.000 0.000 0.218 82 D C 1.209 177.460 176.300 -0.083 0.000 1.112 82 D CA 0.360 54.324 54.000 -0.060 0.000 0.834 82 D CB 0.125 40.900 40.800 -0.042 0.000 0.953 82 D HN 0.141 nan 8.370 nan 0.000 0.505 83 G N 0.971 109.695 108.800 -0.128 0.000 2.132 83 G HA2 -0.249 3.711 3.960 0.000 0.000 0.234 83 G HA3 -0.249 3.711 3.960 0.000 0.000 0.234 83 G C -0.289 174.471 174.900 -0.235 0.000 0.989 83 G CA -0.360 44.625 45.100 -0.192 0.000 0.676 83 G HN 0.369 nan 8.290 nan 0.000 0.522 84 N N 0.301 118.895 118.700 -0.177 0.000 2.422 84 N HA 0.519 5.259 4.740 0.000 0.000 0.266 84 N C 0.021 175.447 175.510 -0.139 0.000 1.007 84 N CA -0.283 52.698 53.050 -0.114 0.000 0.941 84 N CB 0.538 39.003 38.487 -0.037 0.000 1.115 84 N HN 0.155 nan 8.380 nan 0.000 0.492 85 F N 1.267 121.215 119.950 -0.002 0.000 2.529 85 F HA 0.073 4.601 4.527 0.000 0.000 0.365 85 F C 1.108 176.907 175.800 -0.002 0.000 1.102 85 F CA 0.078 58.077 58.000 -0.002 0.000 1.271 85 F CB 0.694 39.693 39.000 -0.002 0.000 1.120 85 F HN 0.085 nan 8.300 nan 0.000 0.579 86 Q N 4.455 124.376 119.800 0.202 0.000 2.330 86 Q HA 0.394 4.734 4.340 0.000 0.000 0.269 86 Q C -0.524 175.534 176.000 0.096 0.000 1.022 86 Q CA -0.792 55.077 55.803 0.110 0.000 0.796 86 Q CB 2.603 31.379 28.738 0.063 0.000 1.271 86 Q HN 0.624 nan 8.270 nan 0.000 0.450 87 L N 2.257 123.518 121.223 0.064 0.000 2.485 87 L HA 0.175 4.516 4.340 0.000 0.000 0.275 87 L C 0.424 177.313 176.870 0.033 0.000 1.207 87 L CA 0.380 55.243 54.840 0.038 0.000 0.855 87 L CB 0.271 42.343 42.059 0.023 0.000 1.114 87 L HN 0.505 nan 8.230 nan 0.000 0.485 88 M N 0.000 119.615 119.600 0.026 0.000 2.572 88 M HA 0.000 4.480 4.480 0.000 0.000 0.227 88 M CA 0.000 55.313 55.300 0.021 0.000 0.988 88 M CB 0.000 32.614 32.600 0.024 0.000 1.302 88 M HN 0.000 nan 8.290 nan 0.000 0.411