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 2dyo_1_B DATA FIRST_RESID 22 DATA SEQUENCE DSMDDLLIRR LTDRNDKEAH LNELFQDNSG AIGGNI 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 22 D HA 0.000 nan 4.640 nan 0.000 0.175 22 D C 0.000 176.299 176.300 -0.002 0.000 2.045 22 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 22 D CB 0.000 40.799 40.800 -0.001 0.000 0.688 23 S N -0.893 114.806 115.700 -0.002 0.000 2.428 23 S HA 0.007 4.477 4.470 0.000 0.000 0.230 23 S C 2.095 176.694 174.600 -0.002 0.000 1.014 23 S CA 2.065 60.264 58.200 -0.002 0.000 0.957 23 S CB -0.180 63.019 63.200 -0.002 0.000 0.784 23 S HN 0.460 nan 8.310 nan 0.000 0.499 24 M N 1.528 121.127 119.600 -0.002 0.000 2.193 24 M HA 0.071 4.551 4.480 0.000 0.000 0.265 24 M C 1.204 177.502 176.300 -0.002 0.000 1.071 24 M CA 1.691 56.990 55.300 -0.002 0.000 1.140 24 M CB -0.610 31.989 32.600 -0.002 0.000 1.369 24 M HN 0.052 nan 8.290 nan 0.000 0.423 25 D N 0.496 120.894 120.400 -0.002 0.000 2.178 25 D HA -0.143 4.497 4.640 0.000 0.000 0.202 25 D C 1.529 177.827 176.300 -0.002 0.000 0.974 25 D CA 1.210 55.209 54.000 -0.002 0.000 0.841 25 D CB -0.230 40.569 40.800 -0.002 0.000 0.953 25 D HN 0.424 nan 8.370 nan 0.000 0.478 26 D N -0.057 120.342 120.400 -0.002 0.000 2.178 26 D HA -0.087 4.553 4.640 0.000 0.000 0.202 26 D C 2.185 178.484 176.300 -0.003 0.000 0.974 26 D CA 0.193 54.192 54.000 -0.002 0.000 0.841 26 D CB -0.060 40.739 40.800 -0.002 0.000 0.953 26 D HN 0.246 nan 8.370 nan 0.000 0.478 27 L N 0.206 121.427 121.223 -0.003 0.000 2.056 27 L HA -0.159 4.181 4.340 0.000 0.000 0.207 27 L C 2.060 178.928 176.870 -0.003 0.000 1.078 27 L CA 0.794 55.632 54.840 -0.003 0.000 0.749 27 L CB -0.055 42.002 42.059 -0.003 0.000 0.901 27 L HN -0.065 nan 8.230 nan 0.000 0.433 28 L N 0.298 121.520 121.223 -0.003 0.000 1.994 28 L HA -0.240 4.100 4.340 0.000 0.000 0.208 28 L C 2.427 179.295 176.870 -0.003 0.000 1.071 28 L CA 1.962 56.800 54.840 -0.003 0.000 0.745 28 L CB -0.868 41.190 42.059 -0.003 0.000 0.892 28 L HN 0.244 nan 8.230 nan 0.000 0.431 29 I N -0.943 119.625 120.570 -0.003 0.000 2.151 29 I HA -0.379 3.791 4.170 0.000 0.000 0.243 29 I C 2.745 178.860 176.117 -0.003 0.000 1.080 29 I CA 1.487 62.785 61.300 -0.003 0.000 1.339 29 I CB -0.318 37.680 38.000 -0.002 0.000 1.039 29 I HN 0.297 nan 8.210 nan 0.000 0.409 30 R N 1.265 121.763 120.500 -0.003 0.000 2.080 30 R HA -0.174 4.166 4.340 0.000 0.000 0.236 30 R C 2.465 178.762 176.300 -0.005 0.000 1.137 30 R CA 1.655 57.753 56.100 -0.004 0.000 0.943 30 R CB -0.184 30.113 30.300 -0.004 0.000 0.846 30 R HN 0.235 nan 8.270 nan 0.000 0.431 31 R N 0.080 120.577 120.500 -0.005 0.000 2.092 31 R HA -0.041 4.299 4.340 0.000 0.000 0.231 31 R C 2.384 178.681 176.300 -0.006 0.000 1.119 31 R CA 1.356 57.453 56.100 -0.006 0.000 0.970 31 R CB -0.253 30.043 30.300 -0.006 0.000 0.864 31 R HN 0.297 nan 8.270 nan 0.000 0.440 32 L N -0.226 120.994 121.223 -0.005 0.000 2.109 32 L HA -0.106 4.234 4.340 0.000 0.000 0.207 32 L C 2.177 179.044 176.870 -0.004 0.000 1.086 32 L CA 1.161 55.998 54.840 -0.005 0.000 0.760 32 L CB -0.428 41.628 42.059 -0.004 0.000 0.910 32 L HN 0.191 nan 8.230 nan 0.000 0.437 33 T N -1.004 113.548 114.554 -0.003 0.000 2.777 33 T HA -0.183 4.167 4.350 0.000 0.000 0.266 33 T C 1.342 176.041 174.700 -0.003 0.000 1.040 33 T CA 1.623 63.721 62.100 -0.002 0.000 1.141 33 T CB -0.241 68.626 68.868 -0.002 0.000 0.868 33 T HN 0.319 nan 8.240 nan 0.000 0.444 34 D N 0.386 120.783 120.400 -0.005 0.000 2.117 34 D HA -0.045 4.595 4.640 0.000 0.000 0.197 34 D C 2.281 178.577 176.300 -0.007 0.000 0.987 34 D CA 0.695 54.691 54.000 -0.007 0.000 0.829 34 D CB -0.048 40.746 40.800 -0.010 0.000 0.961 34 D HN 0.185 nan 8.370 nan 0.000 0.460 35 R N 0.584 121.080 120.500 -0.007 0.000 2.080 35 R HA -0.169 4.171 4.340 0.000 0.000 0.236 35 R C 1.635 177.932 176.300 -0.006 0.000 1.137 35 R CA 1.468 57.563 56.100 -0.008 0.000 0.943 35 R CB -0.118 30.177 30.300 -0.009 0.000 0.846 35 R HN 0.131 nan 8.270 nan 0.000 0.431 36 N N 0.986 119.683 118.700 -0.004 0.000 2.104 36 N HA -0.153 4.587 4.740 0.000 0.000 0.190 36 N C 1.257 176.771 175.510 0.007 0.000 1.024 36 N CA 1.587 54.636 53.050 -0.001 0.000 0.853 36 N CB -0.516 37.971 38.487 -0.001 0.000 1.008 36 N HN 0.290 nan 8.380 nan 0.000 0.424 37 D N 0.491 120.896 120.400 0.009 0.000 2.084 37 D HA -0.114 4.526 4.640 0.000 0.000 0.194 37 D C 2.201 178.520 176.300 0.030 0.000 0.990 37 D CA 2.019 56.030 54.000 0.018 0.000 0.826 37 D CB -0.436 40.369 40.800 0.008 0.000 0.971 37 D HN 0.435 nan 8.370 nan 0.000 0.453 38 K N 1.284 121.691 120.400 0.012 0.000 2.063 38 K HA -0.165 4.155 4.320 0.000 0.000 0.208 38 K C 2.047 178.672 176.600 0.041 0.000 1.048 38 K CA 1.697 57.992 56.287 0.012 0.000 0.928 38 K CB -1.053 31.440 32.500 -0.011 0.000 0.713 38 K HN 0.327 nan 8.250 nan 0.000 0.442 39 E N -0.544 119.666 120.200 0.016 0.000 2.347 39 E HA 0.089 4.439 4.350 0.000 0.000 0.196 39 E C 2.091 178.689 176.600 -0.003 0.000 1.008 39 E CA 0.574 56.971 56.400 -0.005 0.000 0.852 39 E CB 0.059 29.744 29.700 -0.025 0.000 0.783 39 E HN 0.605 nan 8.360 nan 0.000 0.505 40 A N 0.554 123.391 122.820 0.029 0.000 2.178 40 A HA -0.046 4.274 4.320 0.000 0.000 0.211 40 A C 0.826 178.450 177.584 0.068 0.000 1.157 40 A CA -0.141 51.914 52.037 0.031 0.000 0.780 40 A CB -0.289 18.730 19.000 0.031 0.000 0.828 40 A HN 0.275 nan 8.150 nan 0.000 0.476 41 H N 0.417 119.487 119.070 0.000 0.000 3.034 41 H HA 0.127 4.683 4.556 0.000 0.000 0.324 41 H C 0.185 175.538 175.328 0.042 0.000 1.015 41 H CA 0.894 56.952 56.048 0.017 0.000 1.429 41 H CB 0.095 29.864 29.762 0.012 0.000 1.429 41 H HN 0.363 nan 8.280 nan 0.000 0.585 42 L N 3.386 124.353 121.223 -0.426 0.000 4.089 42 L HA -0.387 3.953 4.340 0.000 0.000 0.408 42 L C 1.366 178.253 176.870 0.028 0.000 1.184 42 L CA 0.833 55.519 54.840 -0.256 0.000 0.947 42 L CB -1.784 40.110 42.059 -0.276 0.000 2.066 42 L HN 0.738 nan 8.230 nan 0.000 0.851 43 N N -0.557 118.165 118.700 0.035 0.000 2.453 43 N HA -0.180 4.560 4.740 0.000 0.000 0.183 43 N C 1.184 176.775 175.510 0.136 0.000 1.041 43 N CA 1.462 54.582 53.050 0.117 0.000 0.900 43 N CB 0.001 38.520 38.487 0.054 0.000 0.961 43 N HN 0.517 nan 8.380 nan 0.000 0.443 44 E N 0.411 120.645 120.200 0.057 0.000 2.265 44 E HA -0.053 4.297 4.350 0.000 0.000 0.196 44 E C 1.329 177.928 176.600 -0.002 0.000 0.996 44 E CA 0.754 57.167 56.400 0.022 0.000 0.832 44 E CB -0.187 29.507 29.700 -0.009 0.000 0.756 44 E HN 0.501 nan 8.360 nan 0.000 0.491 45 L N -0.576 120.650 121.223 0.005 0.000 2.591 45 L HA 0.117 4.457 4.340 0.000 0.000 0.228 45 L C 0.094 176.674 176.870 -0.483 0.000 1.133 45 L CA 0.106 54.822 54.840 -0.207 0.000 0.880 45 L CB 0.152 42.057 42.059 -0.256 0.000 1.033 45 L HN 0.069 nan 8.230 nan 0.000 0.450 46 F N -0.283 119.651 119.950 -0.026 0.000 2.523 46 F HA 0.282 4.809 4.527 -0.000 0.000 0.322 46 F C 0.936 176.728 175.800 -0.014 0.000 1.361 46 F CA -0.360 57.629 58.000 -0.018 0.000 1.151 46 F CB 0.603 39.593 39.000 -0.016 0.000 1.391 46 F HN -0.093 nan 8.300 nan 0.000 0.566 47 Q N -0.087 119.747 119.800 0.056 0.000 2.179 47 Q HA 0.088 4.428 4.340 0.000 0.000 0.213 47 Q C 0.668 176.683 176.000 0.024 0.000 0.833 47 Q CA 0.216 56.044 55.803 0.043 0.000 0.990 47 Q CB 0.338 29.086 28.738 0.016 0.000 1.132 47 Q HN 0.433 nan 8.270 nan 0.000 0.493 48 D N 1.622 122.036 120.400 0.023 0.000 2.263 48 D HA -0.122 4.518 4.640 0.000 0.000 0.208 48 D C 0.953 177.266 176.300 0.021 0.000 0.971 48 D CA 0.991 54.999 54.000 0.013 0.000 0.867 48 D CB 0.099 40.905 40.800 0.010 0.000 0.929 48 D HN 0.363 nan 8.370 nan 0.000 0.492 49 N N -0.625 118.095 118.700 0.034 0.000 2.416 49 N HA -0.018 4.722 4.740 0.000 0.000 0.267 49 N C 0.748 176.273 175.510 0.025 0.000 1.294 49 N CA 0.075 53.142 53.050 0.028 0.000 0.891 49 N CB 0.134 38.640 38.487 0.032 0.000 1.238 49 N HN -0.096 nan 8.380 nan 0.000 0.508 50 S N -0.938 114.777 115.700 0.024 0.000 2.423 50 S HA -0.118 4.352 4.470 0.000 0.000 0.238 50 S C 1.715 176.324 174.600 0.015 0.000 1.028 50 S CA 1.329 59.541 58.200 0.021 0.000 1.000 50 S CB -0.823 62.387 63.200 0.017 0.000 0.797 50 S HN 0.432 nan 8.310 nan 0.000 0.487 51 G N -0.145 108.663 108.800 0.012 0.000 3.088 51 G HA2 0.553 4.513 3.960 0.000 0.000 0.217 51 G HA3 0.553 4.513 3.960 0.000 0.000 0.217 51 G C 0.341 175.246 174.900 0.009 0.000 1.159 51 G CA 0.154 45.259 45.100 0.009 0.000 0.760 51 G HN 0.881 nan 8.290 nan 0.000 0.550 52 A N 0.728 123.555 122.820 0.012 0.000 3.370 52 A HA 0.517 4.837 4.320 0.000 0.000 0.295 52 A C 1.101 178.693 177.584 0.012 0.000 1.030 52 A CA -0.387 51.657 52.037 0.011 0.000 0.883 52 A CB 0.072 19.077 19.000 0.010 0.000 1.191 52 A HN 0.006 nan 8.150 nan 0.000 0.507 53 I N 0.630 121.207 120.570 0.012 0.000 2.118 53 I HA -0.217 3.953 4.170 0.000 0.000 0.241 53 I C 2.376 178.499 176.117 0.009 0.000 1.070 53 I CA 2.548 63.856 61.300 0.012 0.000 1.327 53 I CB -1.199 36.806 38.000 0.010 0.000 1.034 53 I HN 0.558 nan 8.210 nan 0.000 0.405 54 G N -0.525 108.279 108.800 0.007 0.000 2.848 54 G HA2 0.317 4.277 3.960 0.000 0.000 0.208 54 G HA3 0.317 4.277 3.960 0.000 0.000 0.208 54 G C 1.033 175.936 174.900 0.005 0.000 1.152 54 G CA 0.684 45.787 45.100 0.005 0.000 0.789 54 G HN 0.734 nan 8.290 nan 0.000 0.531 55 G N -0.047 108.757 108.800 0.008 0.000 2.512 55 G HA2 -0.144 3.816 3.960 0.000 0.000 0.240 55 G HA3 -0.144 3.816 3.960 0.000 0.000 0.240 55 G C -0.600 174.304 174.900 0.006 0.000 1.246 55 G CA -0.129 44.976 45.100 0.008 0.000 0.919 55 G HN 0.797 nan 8.290 nan 0.000 0.577 56 N N -1.514 117.189 118.700 0.006 0.000 2.610 56 N HA 0.720 5.460 4.740 0.000 0.000 0.264 56 N C 0.715 176.227 175.510 0.004 0.000 1.348 56 N CA 0.036 53.089 53.050 0.005 0.000 0.819 56 N CB 1.094 39.584 38.487 0.005 0.000 1.521 56 N HN 1.628 nan 8.380 nan 0.000 0.497 57 I N 0.000 120.572 120.570 0.003 0.000 2.984 57 I HA 0.000 4.170 4.170 0.000 0.000 0.288 57 I CA 0.000 61.302 61.300 0.003 0.000 1.566 57 I CB 0.000 38.001 38.000 0.002 0.000 1.214 57 I HN 0.000 nan 8.210 nan 0.000 0.494