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 2j9u_1_D DATA FIRST_RESID 115 DATA SEQUENCE VSTWVCPICM VSNETQGEFT KDTLPTPICI NCGVPADYEL TKSSINC 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 115 V HA 0.000 nan 4.120 nan 0.000 0.244 115 V C 0.000 176.161 176.094 0.111 0.000 1.182 115 V CA 0.000 62.347 62.300 0.078 0.000 1.235 115 V CB 0.000 31.858 31.823 0.058 0.000 1.184 116 S N 2.487 118.285 115.700 0.162 0.000 2.498 116 S HA 0.713 5.183 4.470 0.001 0.000 0.317 116 S C 0.050 174.829 174.600 0.297 0.000 1.090 116 S CA -0.434 57.911 58.200 0.243 0.000 1.089 116 S CB 1.749 65.150 63.200 0.335 0.000 0.997 116 S HN 1.032 nan 8.310 nan 0.000 0.470 117 T N 1.541 116.234 114.554 0.232 0.000 2.922 117 T HA 0.758 5.109 4.350 0.001 0.000 0.285 117 T C -0.533 174.363 174.700 0.327 0.000 1.005 117 T CA -0.732 61.471 62.100 0.170 0.000 1.061 117 T CB 0.754 69.659 68.868 0.061 0.000 1.007 117 T HN 0.763 nan 8.240 nan 0.000 0.502 118 W N 0.468 121.826 121.300 0.096 0.000 3.059 118 W HA 0.606 5.267 4.660 0.001 0.000 0.329 118 W C -2.293 174.267 176.519 0.069 0.000 1.246 118 W CA -1.372 56.033 57.345 0.100 0.000 1.190 118 W CB 0.839 30.427 29.460 0.214 0.000 1.423 118 W HN 0.703 nan 8.180 nan 0.000 0.571 119 V N 2.603 122.679 119.914 0.271 0.000 2.448 119 V HA 0.457 4.577 4.120 0.001 0.000 0.295 119 V C -0.006 176.270 176.094 0.303 0.000 1.025 119 V CA -0.522 61.840 62.300 0.104 0.000 0.859 119 V CB 0.898 32.748 31.823 0.045 0.000 0.988 119 V HN 0.841 nan 8.190 nan 0.000 0.431 120 C N 10.348 129.763 119.300 0.192 0.000 2.638 120 C HA 0.354 4.814 4.460 0.001 0.000 0.410 120 C C -0.359 174.749 174.990 0.196 0.000 1.404 120 C CA -0.498 58.719 59.018 0.332 0.000 1.651 120 C CB 0.448 28.306 27.740 0.197 0.000 2.495 120 C HN 0.899 nan 8.230 nan 0.000 0.606 121 P HA -0.076 nan 4.420 nan 0.000 0.229 121 P C 1.424 178.771 177.300 0.078 0.000 1.160 121 P CA 1.238 64.400 63.100 0.104 0.000 0.777 121 P CB 0.009 31.756 31.700 0.078 0.000 0.814 122 I N 0.562 121.187 120.570 0.093 0.000 2.206 122 I HA -0.096 4.075 4.170 0.001 0.000 0.239 122 I C 2.550 178.697 176.117 0.050 0.000 1.078 122 I CA 1.475 62.815 61.300 0.066 0.000 1.367 122 I CB -1.736 36.307 38.000 0.072 0.000 1.078 122 I HN 0.164 nan 8.210 nan 0.000 0.413 123 C N -1.243 118.088 119.300 0.052 0.000 3.228 123 C HA 0.403 4.863 4.460 0.001 0.000 0.290 123 C C 1.326 176.326 174.990 0.018 0.000 1.301 123 C CA -0.282 58.754 59.018 0.030 0.000 1.703 123 C CB 0.597 28.351 27.740 0.023 0.000 2.141 123 C HN 0.555 nan 8.230 nan 0.000 0.656 124 M N -0.247 119.369 119.600 0.026 0.000 2.976 124 M HA -0.121 4.360 4.480 0.001 0.000 0.206 124 M C -0.161 176.128 176.300 -0.018 0.000 0.591 124 M CA 0.400 55.708 55.300 0.012 0.000 0.777 124 M CB -2.367 30.238 32.600 0.008 0.000 2.782 124 M HN 0.367 nan 8.290 nan 0.000 0.331 125 V N 1.118 121.008 119.914 -0.039 0.000 2.583 125 V HA 0.223 4.344 4.120 0.001 0.000 0.287 125 V C 1.160 177.154 176.094 -0.166 0.000 1.051 125 V CA -0.015 62.233 62.300 -0.087 0.000 1.010 125 V CB 1.850 33.623 31.823 -0.082 0.000 0.988 125 V HN 0.404 nan 8.190 nan 0.000 0.478 126 S N 5.269 120.865 115.700 -0.173 0.000 2.510 126 S HA 0.255 4.725 4.470 0.001 0.000 0.279 126 S C 0.058 174.426 174.600 -0.386 0.000 1.284 126 S CA -0.292 57.760 58.200 -0.246 0.000 1.059 126 S CB -0.154 62.953 63.200 -0.155 0.000 0.901 126 S HN 0.780 nan 8.310 nan 0.000 0.491 127 N N 2.143 120.431 118.700 -0.687 0.000 2.381 127 N HA 0.392 5.133 4.740 0.001 0.000 0.294 127 N C -1.037 174.100 175.510 -0.622 0.000 1.216 127 N CA -0.606 51.948 53.050 -0.826 0.000 0.803 127 N CB 1.813 39.312 38.487 -1.647 0.000 1.372 127 N HN 0.570 nan 8.380 nan 0.000 0.500 128 E N 0.619 120.633 120.200 -0.311 0.000 2.263 128 E HA 0.331 4.681 4.350 0.001 0.000 0.268 128 E C -1.124 175.517 176.600 0.069 0.000 0.884 128 E CA -0.585 55.772 56.400 -0.071 0.000 0.766 128 E CB 2.180 31.852 29.700 -0.047 0.000 1.196 128 E HN 0.631 nan 8.360 nan 0.000 0.416 129 T N 0.157 114.828 114.554 0.194 0.000 2.906 129 T HA 0.366 4.717 4.350 0.001 0.000 0.295 129 T C -0.350 174.417 174.700 0.111 0.000 1.061 129 T CA -0.992 61.209 62.100 0.170 0.000 1.000 129 T CB 1.889 70.885 68.868 0.214 0.000 1.103 129 T HN 0.242 nan 8.240 nan 0.000 0.486 130 Q N 0.970 120.808 119.800 0.064 0.000 2.297 130 Q HA 0.529 4.869 4.340 0.001 0.000 0.267 130 Q C 0.821 176.848 176.000 0.045 0.000 1.006 130 Q CA 1.868 57.700 55.803 0.047 0.000 0.896 130 Q CB -0.133 28.622 28.738 0.028 0.000 1.186 130 Q HN 1.466 nan 8.270 nan 0.000 0.392 131 G N 3.122 111.954 108.800 0.054 0.000 2.698 131 G HA2 -0.203 3.758 3.960 0.001 0.000 0.225 131 G HA3 -0.203 3.758 3.960 0.001 0.000 0.225 131 G C -1.152 173.800 174.900 0.086 0.000 1.345 131 G CA -0.472 44.661 45.100 0.054 0.000 0.871 131 G HN 0.627 nan 8.290 nan 0.000 0.540 132 E N -0.739 119.512 120.200 0.086 0.000 2.390 132 E HA 0.576 4.926 4.350 0.001 0.000 0.261 132 E C -0.221 176.499 176.600 0.200 0.000 1.076 132 E CA -0.256 56.221 56.400 0.128 0.000 0.905 132 E CB 0.687 30.443 29.700 0.093 0.000 0.984 132 E HN 0.531 nan 8.360 nan 0.000 0.427 133 F N 2.701 122.675 119.950 0.040 0.000 2.430 133 F HA 0.368 4.896 4.527 0.000 0.000 0.362 133 F C -0.655 175.192 175.800 0.079 0.000 1.103 133 F CA -0.940 57.075 58.000 0.025 0.000 1.045 133 F CB 0.194 39.190 39.000 -0.005 0.000 1.276 133 F HN 0.470 nan 8.300 nan 0.000 0.444 134 T N 2.238 116.928 114.554 0.226 0.000 2.883 134 T HA 0.363 4.713 4.350 0.001 0.000 0.284 134 T C 0.944 175.317 174.700 -0.545 0.000 1.041 134 T CA -0.797 61.251 62.100 -0.086 0.000 1.007 134 T CB 1.722 70.550 68.868 -0.067 0.000 1.220 134 T HN 0.387 nan 8.240 nan 0.000 0.552 135 K N 0.334 120.129 120.400 -1.008 0.000 2.360 135 K HA -0.066 4.254 4.320 0.001 0.000 0.201 135 K C 0.349 176.690 176.600 -0.431 0.000 1.046 135 K CA 1.122 56.752 56.287 -1.094 0.000 0.945 135 K CB -0.473 31.554 32.500 -0.787 0.000 0.750 135 K HN 0.565 nan 8.250 nan 0.000 0.464 136 D N 1.412 121.655 120.400 -0.262 0.000 2.350 136 D HA -0.046 4.594 4.640 0.001 0.000 0.213 136 D C 0.376 176.629 176.300 -0.078 0.000 1.031 136 D CA 0.462 54.382 54.000 -0.133 0.000 0.861 136 D CB 0.142 40.887 40.800 -0.092 0.000 0.926 136 D HN 0.290 nan 8.370 nan 0.000 0.520 137 T N 0.559 115.083 114.554 -0.050 0.000 2.834 137 T HA 0.352 4.702 4.350 0.001 0.000 0.298 137 T C -0.415 174.268 174.700 -0.027 0.000 0.966 137 T CA -0.406 61.687 62.100 -0.011 0.000 1.141 137 T CB 0.398 69.287 68.868 0.036 0.000 0.905 137 T HN -0.082 nan 8.240 nan 0.000 0.535 138 L N 7.011 128.210 121.223 -0.040 0.000 2.493 138 L HA 0.649 4.989 4.340 0.001 0.000 0.265 138 L C -2.209 174.635 176.870 -0.043 0.000 0.954 138 L CA -1.254 53.562 54.840 -0.040 0.000 0.844 138 L CB 1.748 43.788 42.059 -0.032 0.000 1.302 138 L HN 0.689 nan 8.230 nan 0.000 0.405 139 P HA 0.380 nan 4.420 nan 0.000 0.274 139 P C -0.812 176.430 177.300 -0.097 0.000 1.246 139 P CA -0.402 62.666 63.100 -0.054 0.000 0.795 139 P CB 0.423 32.096 31.700 -0.044 0.000 1.006 140 T N -1.588 112.904 114.554 -0.104 0.000 2.899 140 T HA 0.325 4.675 4.350 0.001 0.000 0.295 140 T C -2.059 172.472 174.700 -0.282 0.000 1.033 140 T CA -1.378 60.590 62.100 -0.220 0.000 1.084 140 T CB -0.179 68.617 68.868 -0.120 0.000 0.979 140 T HN 0.332 nan 8.240 nan 0.000 0.532 141 P HA 0.288 nan 4.420 nan 0.000 0.269 141 P C -0.645 176.591 177.300 -0.107 0.000 1.215 141 P CA -0.331 62.598 63.100 -0.285 0.000 0.780 141 P CB 0.504 31.980 31.700 -0.373 0.000 0.898 142 I N 1.211 121.833 120.570 0.086 0.000 2.377 142 I HA 0.182 4.353 4.170 0.001 0.000 0.293 142 I C 0.897 177.192 176.117 0.296 0.000 0.987 142 I CA -0.954 60.437 61.300 0.150 0.000 1.185 142 I CB 1.548 39.594 38.000 0.075 0.000 1.341 142 I HN 0.390 nan 8.210 nan 0.000 0.455 143 C N 6.436 125.947 119.300 0.352 0.000 2.634 143 C HA 0.102 4.562 4.460 0.001 0.000 0.418 143 C C 1.887 176.930 174.990 0.087 0.000 1.373 143 C CA -0.102 59.059 59.018 0.239 0.000 1.756 143 C CB -0.470 27.399 27.740 0.216 0.000 2.589 143 C HN 0.864 nan 8.230 nan 0.000 0.602 144 I N 4.439 125.014 120.570 0.007 0.000 2.614 144 I HA -0.051 4.119 4.170 0.001 0.000 0.258 144 I C 1.857 177.970 176.117 -0.006 0.000 1.189 144 I CA 1.757 63.053 61.300 -0.006 0.000 1.462 144 I CB -0.285 37.692 38.000 -0.039 0.000 1.092 144 I HN 0.919 nan 8.210 nan 0.000 0.442 145 N N -0.273 118.421 118.700 -0.011 0.000 2.322 145 N HA -0.126 4.615 4.740 0.001 0.000 0.186 145 N C 1.944 177.461 175.510 0.012 0.000 1.037 145 N CA 1.751 54.797 53.050 -0.006 0.000 0.869 145 N CB -0.275 38.201 38.487 -0.019 0.000 1.036 145 N HN 0.525 nan 8.380 nan 0.000 0.439 146 C N -1.545 117.771 119.300 0.028 0.000 2.673 146 C HA 0.601 5.061 4.460 0.001 0.000 0.264 146 C C 1.629 176.645 174.990 0.043 0.000 1.304 146 C CA 0.100 59.139 59.018 0.035 0.000 1.727 146 C CB -0.707 27.059 27.740 0.043 0.000 1.932 146 C HN 0.538 nan 8.230 nan 0.000 0.563 147 G N 1.136 109.967 108.800 0.053 0.000 2.168 147 G HA2 -0.207 3.753 3.960 0.001 0.000 0.257 147 G HA3 -0.207 3.753 3.960 0.001 0.000 0.257 147 G C -0.064 174.875 174.900 0.065 0.000 0.997 147 G CA 0.414 45.548 45.100 0.056 0.000 0.708 147 G HN 0.851 nan 8.290 nan 0.000 0.520 148 V N 1.883 121.847 119.914 0.083 0.000 2.461 148 V HA 0.368 4.488 4.120 0.001 0.000 0.275 148 V C -1.369 174.783 176.094 0.096 0.000 1.047 148 V CA -1.509 60.839 62.300 0.079 0.000 0.955 148 V CB 1.295 33.165 31.823 0.079 0.000 0.988 148 V HN 0.127 nan 8.190 nan 0.000 0.471 149 P HA 0.101 nan 4.420 nan 0.000 0.264 149 P C -0.206 177.106 177.300 0.019 0.000 1.193 149 P CA 0.086 63.202 63.100 0.026 0.000 0.763 149 P CB 0.404 32.108 31.700 0.007 0.000 0.810 150 A N 3.005 125.788 122.820 -0.061 0.000 2.522 150 A HA 0.048 4.368 4.320 0.001 0.000 0.256 150 A C 0.335 177.937 177.584 0.030 0.000 1.086 150 A CA -0.001 51.985 52.037 -0.084 0.000 0.763 150 A CB -0.730 17.970 19.000 -0.500 0.000 1.024 150 A HN 0.563 nan 8.150 nan 0.000 0.502 151 D N 2.023 122.450 120.400 0.046 0.000 2.371 151 D HA 0.141 4.781 4.640 0.001 0.000 0.256 151 D C 0.777 177.106 176.300 0.049 0.000 1.193 151 D CA 0.020 54.054 54.000 0.057 0.000 0.881 151 D CB 0.216 41.038 40.800 0.036 0.000 1.143 151 D HN 0.553 nan 8.370 nan 0.000 0.473 152 Y N 3.963 124.244 120.300 -0.032 0.000 2.145 152 Y HA -0.180 4.370 4.550 0.000 0.000 0.286 152 Y C 1.783 177.592 175.900 -0.152 0.000 1.145 152 Y CA 1.477 59.491 58.100 -0.145 0.000 1.148 152 Y CB 0.169 38.553 38.460 -0.126 0.000 0.981 152 Y HN 0.496 nan 8.280 nan 0.000 0.507 153 E N 0.455 120.618 120.200 -0.061 0.000 2.085 153 E HA -0.201 4.149 4.350 0.001 0.000 0.194 153 E C 2.310 178.800 176.600 -0.183 0.000 0.994 153 E CA 1.526 57.846 56.400 -0.132 0.000 0.801 153 E CB -0.570 29.127 29.700 -0.005 0.000 0.743 153 E HN 0.558 nan 8.360 nan 0.000 0.453 154 L N 0.421 121.575 121.223 -0.116 0.000 2.141 154 L HA -0.111 4.229 4.340 0.001 0.000 0.209 154 L C 2.201 179.000 176.870 -0.118 0.000 1.094 154 L CA 1.268 56.057 54.840 -0.086 0.000 0.763 154 L CB -0.285 41.760 42.059 -0.024 0.000 0.908 154 L HN 0.077 nan 8.230 nan 0.000 0.437 155 T N -0.977 113.458 114.554 -0.199 0.000 3.051 155 T HA -0.031 4.319 4.350 0.001 0.000 0.255 155 T C 1.710 176.216 174.700 -0.325 0.000 1.085 155 T CA 0.448 62.445 62.100 -0.173 0.000 1.109 155 T CB 0.137 68.916 68.868 -0.148 0.000 0.921 155 T HN 0.396 nan 8.240 nan 0.000 0.488 156 K N 2.311 122.360 120.400 -0.585 0.000 2.103 156 K HA -0.117 4.204 4.320 0.001 0.000 0.207 156 K C 2.332 178.731 176.600 -0.336 0.000 1.048 156 K CA 1.874 57.737 56.287 -0.707 0.000 0.930 156 K CB -0.607 31.271 32.500 -1.038 0.000 0.716 156 K HN 0.356 nan 8.250 nan 0.000 0.444 157 S N 0.877 116.446 115.700 -0.220 0.000 2.469 157 S HA -0.125 4.345 4.470 0.001 0.000 0.238 157 S C 1.939 176.500 174.600 -0.066 0.000 0.998 157 S CA 1.091 59.221 58.200 -0.116 0.000 0.957 157 S CB -0.435 62.715 63.200 -0.082 0.000 0.764 157 S HN 0.531 nan 8.310 nan 0.000 0.514 158 S N 0.204 115.874 115.700 -0.050 0.000 2.556 158 S HA 0.378 4.849 4.470 0.001 0.000 0.216 158 S C 0.383 175.026 174.600 0.071 0.000 0.970 158 S CA -0.723 57.493 58.200 0.027 0.000 0.912 158 S CB -0.625 62.624 63.200 0.083 0.000 0.790 158 S HN 0.522 nan 8.310 nan 0.000 0.504 159 I N 2.767 123.347 120.570 0.016 0.000 2.496 159 I HA 0.327 4.497 4.170 0.001 0.000 0.285 159 I C -0.013 176.149 176.117 0.074 0.000 1.080 159 I CA -0.279 61.067 61.300 0.077 0.000 1.404 159 I CB 0.601 38.573 38.000 -0.047 0.000 1.403 159 I HN 0.174 nan 8.210 nan 0.000 0.539 160 N N 4.727 123.499 118.700 0.120 0.000 2.310 160 N HA 0.531 5.271 4.740 0.001 0.000 0.292 160 N C -1.229 174.345 175.510 0.107 0.000 1.049 160 N CA -0.404 52.698 53.050 0.088 0.000 0.849 160 N CB 1.322 39.848 38.487 0.065 0.000 1.532 160 N HN 0.567 nan 8.380 nan 0.000 0.479 161 C N 0.000 119.352 119.300 0.087 0.000 0.000 161 C HA 0.000 4.460 4.460 0.001 0.000 0.000 161 C CA 0.000 59.073 59.018 0.092 0.000 0.000 161 C CB 0.000 27.794 27.740 0.090 0.000 0.000 161 C HN 0.000 nan 8.230 nan 0.000 0.000