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 1mt1_1_K DATA FIRST_RESID 8 DATA SEQUENCE LHAYFKLPNT VSLVAGSSEG ETPLNAFDGA LLNAGIGNVN LIRIS 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 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.791 176.870 -0.132 0.000 1.165 8 L CA 0.000 54.674 54.840 -0.277 0.000 0.813 8 L CB 0.000 41.995 42.059 -0.106 0.000 0.961 9 H N 1.699 120.797 119.070 0.046 0.000 2.489 9 H HA 0.016 4.572 4.556 0.000 0.000 0.293 9 H C 1.668 177.164 175.328 0.280 0.000 1.066 9 H CA 1.585 57.812 56.048 0.300 0.000 1.305 9 H CB 0.533 30.445 29.762 0.251 0.000 1.386 9 H HN 0.432 nan 8.280 nan 0.000 0.551 10 A N 0.120 123.100 122.820 0.267 0.000 1.969 10 A HA -0.151 4.169 4.320 0.000 0.000 0.218 10 A C 1.888 179.613 177.584 0.235 0.000 1.169 10 A CA 0.757 52.952 52.037 0.262 0.000 0.635 10 A CB -1.084 18.074 19.000 0.264 0.000 0.810 10 A HN 0.574 nan 8.150 nan 0.000 0.445 11 Y N -2.131 118.077 120.300 -0.153 0.000 2.680 11 Y HA -0.087 4.464 4.550 0.000 0.000 0.303 11 Y C 1.283 177.016 175.900 -0.278 0.000 1.166 11 Y CA -0.157 57.805 58.100 -0.231 0.000 1.344 11 Y CB -0.130 38.148 38.460 -0.303 0.000 1.002 11 Y HN 0.350 nan 8.280 nan 0.000 0.537 12 F N 0.001 119.958 119.950 0.010 0.000 2.789 12 F HA 0.053 4.580 4.527 0.000 0.000 0.300 12 F C 1.153 176.914 175.800 -0.064 0.000 1.132 12 F CA 0.183 58.131 58.000 -0.088 0.000 1.404 12 F CB -0.131 38.702 39.000 -0.277 0.000 1.114 12 F HN -0.150 nan 8.300 nan 0.000 0.584 13 K N -0.419 120.049 120.400 0.113 0.000 2.720 13 K HA 0.420 4.740 4.320 0.000 0.000 0.281 13 K C -0.732 175.880 176.600 0.021 0.000 1.019 13 K CA -1.123 55.205 56.287 0.068 0.000 1.088 13 K CB 0.215 32.758 32.500 0.071 0.000 1.449 13 K HN -0.287 nan 8.250 nan 0.000 0.542 14 L N 2.149 123.377 121.223 0.009 0.000 2.397 14 L HA 0.223 4.563 4.340 0.000 0.000 0.271 14 L C -2.109 174.733 176.870 -0.046 0.000 1.148 14 L CA -1.410 53.422 54.840 -0.014 0.000 0.825 14 L CB -0.321 41.735 42.059 -0.005 0.000 1.117 14 L HN 0.392 nan 8.230 nan 0.000 0.456 15 P HA 0.148 nan 4.420 nan 0.000 0.266 15 P C -0.467 176.790 177.300 -0.071 0.000 1.195 15 P CA 0.072 63.115 63.100 -0.095 0.000 0.768 15 P CB 0.400 32.052 31.700 -0.081 0.000 0.838 16 N N -0.885 117.764 118.700 -0.084 0.000 2.170 16 N HA 0.070 4.810 4.740 0.000 0.000 0.222 16 N C -0.515 174.965 175.510 -0.051 0.000 1.218 16 N CA -0.274 52.743 53.050 -0.055 0.000 0.889 16 N CB 0.037 38.498 38.487 -0.044 0.000 1.083 16 N HN 0.385 nan 8.380 nan 0.000 0.520 17 T N -2.637 111.879 114.554 -0.063 0.000 2.903 17 T HA 0.754 5.105 4.350 0.000 0.000 0.299 17 T C -1.066 173.607 174.700 -0.046 0.000 1.093 17 T CA -0.745 61.325 62.100 -0.050 0.000 1.002 17 T CB 2.019 70.854 68.868 -0.055 0.000 1.127 17 T HN -0.155 nan 8.240 nan 0.000 0.488 18 V N 1.638 121.531 119.914 -0.034 0.000 2.686 18 V HA 0.694 4.814 4.120 0.000 0.000 0.306 18 V C -0.534 175.545 176.094 -0.024 0.000 1.065 18 V CA -0.768 61.514 62.300 -0.029 0.000 0.894 18 V CB 2.255 34.065 31.823 -0.022 0.000 1.004 18 V HN 1.126 nan 8.190 nan 0.000 0.424 19 S N 5.143 120.829 115.700 -0.024 0.000 2.561 19 S HA 0.691 5.161 4.470 0.000 0.000 0.303 19 S C -0.655 173.934 174.600 -0.019 0.000 1.110 19 S CA -0.566 57.622 58.200 -0.021 0.000 1.034 19 S CB 1.365 64.551 63.200 -0.022 0.000 1.010 19 S HN 0.536 nan 8.310 nan 0.000 0.482 20 L N 3.900 125.114 121.223 -0.016 0.000 2.276 20 L HA 0.704 5.044 4.340 0.000 0.000 0.286 20 L C -0.135 176.725 176.870 -0.018 0.000 1.061 20 L CA -0.722 54.109 54.840 -0.015 0.000 0.807 20 L CB 0.878 42.930 42.059 -0.012 0.000 1.177 20 L HN 0.474 nan 8.230 nan 0.000 0.429 21 V N 0.469 120.370 119.914 -0.020 0.000 3.130 21 V HA 1.048 5.168 4.120 0.000 0.000 0.310 21 V C -0.590 175.487 176.094 -0.028 0.000 1.158 21 V CA -0.674 61.610 62.300 -0.026 0.000 1.029 21 V CB 1.875 33.679 31.823 -0.033 0.000 1.057 21 V HN 0.868 nan 8.190 nan 0.000 0.436 22 A N 0.441 123.242 122.820 -0.033 0.000 2.589 22 A HA 1.042 5.362 4.320 0.000 0.000 0.296 22 A C -0.300 177.260 177.584 -0.041 0.000 1.062 22 A CA -0.033 51.983 52.037 -0.034 0.000 0.686 22 A CB 1.531 20.518 19.000 -0.022 0.000 1.282 22 A HN 2.467 nan 8.150 nan 0.000 0.404 23 G N -0.323 108.447 108.800 -0.049 0.000 2.646 23 G HA2 0.802 4.762 3.960 0.000 0.000 0.291 23 G HA3 0.802 4.762 3.960 0.000 0.000 0.291 23 G C -0.782 174.089 174.900 -0.048 0.000 1.445 23 G CA 0.285 45.354 45.100 -0.052 0.000 0.814 23 G HN 2.012 nan 8.290 nan 0.000 0.495 24 S N -1.421 114.256 115.700 -0.038 0.000 2.588 24 S HA 0.907 5.377 4.470 0.000 0.000 0.275 24 S C -0.713 173.873 174.600 -0.025 0.000 1.130 24 S CA -0.234 57.950 58.200 -0.026 0.000 0.855 24 S CB 2.026 65.219 63.200 -0.012 0.000 1.116 24 S HN 1.986 nan 8.310 nan 0.000 0.472 25 S N 0.095 115.787 115.700 -0.014 0.000 2.565 25 S HA 0.517 4.987 4.470 0.000 0.000 0.274 25 S C -1.723 172.880 174.600 0.006 0.000 1.144 25 S CA -0.523 57.672 58.200 -0.009 0.000 0.849 25 S CB 1.654 64.842 63.200 -0.020 0.000 1.103 25 S HN 0.928 nan 8.310 nan 0.000 0.455 26 E N 0.633 120.837 120.200 0.006 0.000 2.280 26 E HA 0.796 5.146 4.350 0.000 0.000 0.264 26 E C 0.069 176.679 176.600 0.016 0.000 1.064 26 E CA 0.381 56.788 56.400 0.012 0.000 0.900 26 E CB 1.488 31.193 29.700 0.007 0.000 1.123 26 E HN 0.993 nan 8.360 nan 0.000 0.418 27 G N 1.049 109.861 108.800 0.020 0.000 2.632 27 G HA2 0.150 4.111 3.960 0.000 0.000 0.292 27 G HA3 0.150 4.111 3.960 0.000 0.000 0.292 27 G C -0.381 174.531 174.900 0.022 0.000 1.465 27 G CA -0.545 44.569 45.100 0.024 0.000 0.824 27 G HN 0.526 nan 8.290 nan 0.000 0.509 28 E N -0.852 119.359 120.200 0.020 0.000 2.274 28 E HA 0.038 4.389 4.350 0.000 0.000 0.194 28 E C 1.186 177.796 176.600 0.017 0.000 0.996 28 E CA 1.371 57.780 56.400 0.016 0.000 0.840 28 E CB 0.227 29.935 29.700 0.013 0.000 0.772 28 E HN 0.618 nan 8.360 nan 0.000 0.491 29 T N -3.839 110.729 114.554 0.023 0.000 2.864 29 T HA 0.247 4.598 4.350 0.000 0.000 0.299 29 T C -2.545 172.175 174.700 0.033 0.000 1.166 29 T CA -1.992 60.121 62.100 0.022 0.000 1.007 29 T CB 1.999 70.879 68.868 0.019 0.000 1.219 29 T HN -0.376 nan 8.240 nan 0.000 0.506 30 P HA -0.071 nan 4.420 nan 0.000 0.215 30 P C 1.642 178.984 177.300 0.069 0.000 1.157 30 P CA 0.489 63.611 63.100 0.037 0.000 0.874 30 P CB 0.021 31.724 31.700 0.006 0.000 0.790 31 L N -0.598 120.654 121.223 0.048 0.000 2.093 31 L HA -0.136 4.204 4.340 0.000 0.000 0.208 31 L C 1.665 178.618 176.870 0.138 0.000 1.085 31 L CA 1.954 56.843 54.840 0.082 0.000 0.755 31 L CB -1.449 40.630 42.059 0.034 0.000 0.904 31 L HN -0.098 nan 8.230 nan 0.000 0.435 32 N N -0.805 117.947 118.700 0.086 0.000 2.188 32 N HA -0.103 4.637 4.740 0.000 0.000 0.184 32 N C 1.835 177.391 175.510 0.077 0.000 1.018 32 N CA 1.154 54.247 53.050 0.072 0.000 0.858 32 N CB -0.242 38.271 38.487 0.043 0.000 0.989 32 N HN 0.473 nan 8.380 nan 0.000 0.426 33 A N 0.454 123.326 122.820 0.088 0.000 1.873 33 A HA -0.126 4.194 4.320 0.000 0.000 0.215 33 A C 1.971 179.621 177.584 0.109 0.000 1.186 33 A CA 0.927 53.011 52.037 0.079 0.000 0.616 33 A CB -0.913 18.132 19.000 0.075 0.000 0.823 33 A HN 0.374 nan 8.150 nan 0.000 0.442 34 F N 1.233 121.183 119.950 -0.001 0.000 2.095 34 F HA -0.207 4.320 4.527 0.000 0.000 0.298 34 F C 1.899 177.698 175.800 -0.001 0.000 1.104 34 F CA 2.225 60.224 58.000 -0.001 0.000 1.232 34 F CB -0.362 38.637 39.000 -0.001 0.000 0.987 34 F HN 0.360 nan 8.300 nan 0.000 0.475 35 D N -0.245 120.220 120.400 0.107 0.000 2.123 35 D HA -0.142 4.498 4.640 0.000 0.000 0.196 35 D C 2.456 178.710 176.300 -0.076 0.000 0.992 35 D CA 1.701 55.699 54.000 -0.003 0.000 0.833 35 D CB -0.863 39.978 40.800 0.069 0.000 0.954 35 D HN 0.353 nan 8.370 nan 0.000 0.455 36 G N -0.143 108.635 108.800 -0.037 0.000 2.422 36 G HA2 -0.149 3.811 3.960 0.000 0.000 0.218 36 G HA3 -0.149 3.811 3.960 0.000 0.000 0.218 36 G C 1.682 176.533 174.900 -0.082 0.000 1.146 36 G CA 1.035 46.108 45.100 -0.044 0.000 0.769 36 G HN 0.430 nan 8.290 nan 0.000 0.547 37 A N 0.445 123.192 122.820 -0.121 0.000 1.930 37 A HA 0.185 4.505 4.320 0.000 0.000 0.217 37 A C 2.399 179.864 177.584 -0.200 0.000 1.175 37 A CA 0.952 52.902 52.037 -0.146 0.000 0.627 37 A CB -0.290 18.620 19.000 -0.149 0.000 0.815 37 A HN 0.350 nan 8.150 nan 0.000 0.443 38 L N -0.762 120.281 121.223 -0.299 0.000 2.056 38 L HA -0.151 4.189 4.340 0.000 0.000 0.207 38 L C 2.548 179.329 176.870 -0.147 0.000 1.078 38 L CA 0.995 55.673 54.840 -0.270 0.000 0.749 38 L CB -0.563 41.297 42.059 -0.332 0.000 0.901 38 L HN 0.365 nan 8.230 nan 0.000 0.433 39 L N -0.202 120.951 121.223 -0.116 0.000 2.046 39 L HA -0.245 4.095 4.340 0.000 0.000 0.208 39 L C 2.482 179.315 176.870 -0.061 0.000 1.077 39 L CA 1.381 56.179 54.840 -0.071 0.000 0.747 39 L CB -0.647 41.382 42.059 -0.051 0.000 0.896 39 L HN 0.441 nan 8.230 nan 0.000 0.432 40 N N 0.284 118.945 118.700 -0.066 0.000 2.223 40 N HA -0.167 4.573 4.740 0.000 0.000 0.185 40 N C 1.704 177.183 175.510 -0.052 0.000 1.016 40 N CA 1.223 54.242 53.050 -0.051 0.000 0.863 40 N CB 0.192 38.649 38.487 -0.049 0.000 0.983 40 N HN 0.321 nan 8.380 nan 0.000 0.429 41 A N -0.120 122.658 122.820 -0.069 0.000 2.119 41 A HA 0.253 4.573 4.320 0.000 0.000 0.216 41 A C 1.528 179.081 177.584 -0.052 0.000 1.152 41 A CA 1.216 53.215 52.037 -0.063 0.000 0.708 41 A CB -0.313 18.637 19.000 -0.083 0.000 0.805 41 A HN 0.478 nan 8.150 nan 0.000 0.460 42 G N -0.684 108.084 108.800 -0.052 0.000 2.159 42 G HA2 -0.209 3.751 3.960 0.000 0.000 0.227 42 G HA3 -0.209 3.751 3.960 0.000 0.000 0.227 42 G C 0.436 175.312 174.900 -0.041 0.000 0.986 42 G CA 0.232 45.308 45.100 -0.040 0.000 0.651 42 G HN 1.280 nan 8.290 nan 0.000 0.523 43 I N -2.613 117.924 120.570 -0.055 0.000 3.326 43 I HA 0.611 4.781 4.170 0.000 0.000 0.336 43 I C 1.326 177.408 176.117 -0.058 0.000 1.543 43 I CA 0.083 61.353 61.300 -0.049 0.000 1.013 43 I CB 0.363 38.334 38.000 -0.048 0.000 1.468 43 I HN 0.016 nan 8.210 nan 0.000 0.515 44 G N 1.373 110.138 108.800 -0.058 0.000 2.650 44 G HA2 -0.045 3.915 3.960 0.000 0.000 0.214 44 G HA3 -0.045 3.915 3.960 0.000 0.000 0.214 44 G C 0.664 175.548 174.900 -0.027 0.000 1.136 44 G CA 0.155 45.221 45.100 -0.056 0.000 0.789 44 G HN 0.581 nan 8.290 nan 0.000 0.536 45 N N -0.417 118.272 118.700 -0.018 0.000 2.328 45 N HA 0.324 5.064 4.740 0.000 0.000 0.247 45 N C -0.491 175.019 175.510 -0.001 0.000 1.165 45 N CA -0.364 52.683 53.050 -0.006 0.000 0.873 45 N CB 1.614 40.098 38.487 -0.006 0.000 1.125 45 N HN 0.233 nan 8.380 nan 0.000 0.513 46 V N -3.056 116.858 119.914 -0.000 0.000 3.102 46 V HA 0.545 4.665 4.120 0.000 0.000 0.312 46 V C -0.876 175.227 176.094 0.016 0.000 1.135 46 V CA -1.163 61.141 62.300 0.006 0.000 1.022 46 V CB 2.081 33.904 31.823 0.001 0.000 1.056 46 V HN -0.011 nan 8.190 nan 0.000 0.436 47 N N 2.354 121.066 118.700 0.020 0.000 2.426 47 N HA 0.483 5.223 4.740 0.000 0.000 0.257 47 N C -0.808 174.721 175.510 0.032 0.000 1.002 47 N CA -0.156 52.913 53.050 0.030 0.000 0.942 47 N CB 1.509 40.012 38.487 0.027 0.000 1.112 47 N HN 0.663 nan 8.380 nan 0.000 0.499 48 L N 3.383 124.635 121.223 0.049 0.000 2.290 48 L HA 0.364 4.704 4.340 0.000 0.000 0.284 48 L C 0.178 177.076 176.870 0.046 0.000 1.078 48 L CA -0.402 54.468 54.840 0.050 0.000 0.815 48 L CB 0.795 42.902 42.059 0.079 0.000 1.162 48 L HN 0.254 nan 8.230 nan 0.000 0.435 49 I N 4.493 125.081 120.570 0.030 0.000 2.337 49 I HA 0.257 4.427 4.170 0.000 0.000 0.285 49 I C 0.497 176.629 176.117 0.024 0.000 1.041 49 I CA -0.315 60.999 61.300 0.024 0.000 1.199 49 I CB 1.033 39.043 38.000 0.016 0.000 1.370 49 I HN 0.652 nan 8.210 nan 0.000 0.470 50 R N 7.031 127.548 120.500 0.028 0.000 2.522 50 R HA 0.315 4.655 4.340 0.000 0.000 0.284 50 R C -0.277 176.032 176.300 0.016 0.000 1.032 50 R CA 0.028 56.144 56.100 0.026 0.000 1.049 50 R CB 0.529 30.845 30.300 0.027 0.000 0.956 50 R HN 0.671 nan 8.270 nan 0.000 0.422 51 I N 0.738 121.317 120.570 0.014 0.000 2.648 51 I HA 0.603 4.773 4.170 0.000 0.000 0.304 51 I C -0.480 175.642 176.117 0.008 0.000 1.009 51 I CA -0.769 60.536 61.300 0.008 0.000 1.114 51 I CB 2.307 40.309 38.000 0.004 0.000 1.293 51 I HN 0.662 nan 8.210 nan 0.000 0.449 52 S N 0.000 115.703 115.700 0.005 0.000 2.498 52 S HA 0.000 4.470 4.470 0.000 0.000 0.327 52 S CA 0.000 58.203 58.200 0.005 0.000 1.107 52 S CB 0.000 63.202 63.200 0.004 0.000 0.593 52 S HN 0.000 nan 8.310 nan 0.000 0.517