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 3ag1_1_M DATA FIRST_RESID 1 DATA SEQUENCE ITAKPAKTPT SPKEQAIGLS VTFLSFLLPA GWVLYHLDNY KKS 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 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.118 176.117 0.002 0.000 1.063 1 I CA 0.000 61.302 61.300 0.003 0.000 1.566 1 I CB 0.000 38.002 38.000 0.003 0.000 1.214 2 T N 3.469 118.024 114.554 0.002 0.000 2.932 2 T HA 0.984 5.334 4.350 -0.000 0.000 0.289 2 T C -0.536 174.165 174.700 0.002 0.000 1.039 2 T CA -0.285 61.816 62.100 0.002 0.000 1.024 2 T CB 1.998 70.867 68.868 0.002 0.000 1.090 2 T HN 1.124 nan 8.240 nan 0.000 0.496 3 A N 1.406 124.227 122.820 0.002 0.000 2.587 3 A HA 0.726 5.046 4.320 -0.000 0.000 0.293 3 A C -0.605 176.980 177.584 0.002 0.000 1.087 3 A CA -1.204 50.834 52.037 0.002 0.000 0.692 3 A CB 1.243 20.244 19.000 0.003 0.000 1.291 3 A HN 0.870 nan 8.150 nan 0.000 0.407 4 K N 0.910 121.311 120.400 0.002 0.000 2.219 4 K HA 0.401 4.721 4.320 -0.000 0.000 0.258 4 K C -2.222 174.378 176.600 0.001 0.000 1.008 4 K CA -1.095 55.193 56.287 0.001 0.000 0.928 4 K CB -0.230 32.271 32.500 0.001 0.000 0.983 4 K HN 0.445 nan 8.250 nan 0.000 0.484 5 P HA -0.050 nan 4.420 nan 0.000 0.267 5 P C -0.898 176.403 177.300 0.001 0.000 1.201 5 P CA -0.063 63.038 63.100 0.001 0.000 0.775 5 P CB 0.308 32.008 31.700 0.000 0.000 0.854 6 A N 2.614 125.434 122.820 0.001 0.000 2.584 6 A HA -0.088 4.232 4.320 -0.000 0.000 0.239 6 A C 1.352 178.937 177.584 0.001 0.000 1.043 6 A CA 0.441 52.478 52.037 0.001 0.000 0.756 6 A CB -0.238 18.763 19.000 0.001 0.000 0.963 6 A HN 0.568 nan 8.150 nan 0.000 0.511 7 K N 0.599 121.000 120.400 0.001 0.000 2.103 7 K HA -0.042 4.278 4.320 -0.000 0.000 0.204 7 K C 0.451 177.051 176.600 0.001 0.000 1.052 7 K CA 1.632 57.920 56.287 0.001 0.000 0.945 7 K CB 0.089 32.590 32.500 0.002 0.000 0.722 7 K HN 0.880 nan 8.250 nan 0.000 0.443 8 T N 0.693 115.248 114.554 0.001 0.000 3.327 8 T HA 0.331 4.681 4.350 -0.000 0.000 0.373 8 T C -2.717 171.983 174.700 0.001 0.000 1.589 8 T CA -1.977 60.123 62.100 0.001 0.000 1.497 8 T CB 0.823 69.692 68.868 0.001 0.000 1.032 8 T HN -0.176 nan 8.240 nan 0.000 0.640 9 P HA 0.183 nan 4.420 nan 0.000 0.264 9 P C -0.251 177.048 177.300 -0.002 0.000 1.179 9 P CA 0.094 63.193 63.100 -0.001 0.000 0.763 9 P CB 0.321 32.020 31.700 -0.002 0.000 0.806 10 T N 1.536 116.088 114.554 -0.002 0.000 2.788 10 T HA 0.355 4.705 4.350 -0.000 0.000 0.296 10 T C 0.380 175.077 174.700 -0.006 0.000 1.009 10 T CA -0.596 61.502 62.100 -0.003 0.000 0.949 10 T CB 0.277 69.144 68.868 -0.002 0.000 0.946 10 T HN 0.462 nan 8.240 nan 0.000 0.453 11 S N 3.848 119.544 115.700 -0.007 0.000 2.624 11 S HA 0.291 4.761 4.470 -0.000 0.000 0.263 11 S C -1.688 172.904 174.600 -0.012 0.000 1.287 11 S CA -1.169 57.026 58.200 -0.008 0.000 0.990 11 S CB 0.635 63.831 63.200 -0.008 0.000 0.950 11 S HN 0.234 nan 8.310 nan 0.000 0.561 12 P HA -0.149 nan 4.420 nan 0.000 0.216 12 P C 1.600 178.887 177.300 -0.021 0.000 1.154 12 P CA 1.200 64.289 63.100 -0.018 0.000 0.865 12 P CB 0.064 31.755 31.700 -0.016 0.000 0.789 13 K N 0.186 120.576 120.400 -0.017 0.000 2.057 13 K HA -0.165 4.155 4.320 -0.000 0.000 0.206 13 K C 1.924 178.513 176.600 -0.019 0.000 1.050 13 K CA 1.605 57.881 56.287 -0.018 0.000 0.935 13 K CB -0.403 32.089 32.500 -0.013 0.000 0.715 13 K HN 0.211 nan 8.250 nan 0.000 0.439 14 E N 0.342 120.533 120.200 -0.015 0.000 2.106 14 E HA -0.186 4.164 4.350 -0.000 0.000 0.192 14 E C 2.194 178.783 176.600 -0.018 0.000 0.984 14 E CA 0.914 57.306 56.400 -0.013 0.000 0.806 14 E CB 0.025 29.720 29.700 -0.008 0.000 0.750 14 E HN 0.390 nan 8.360 nan 0.000 0.458 15 Q N 0.343 120.130 119.800 -0.022 0.000 2.096 15 Q HA -0.171 4.169 4.340 -0.000 0.000 0.204 15 Q C 2.270 178.239 176.000 -0.051 0.000 0.982 15 Q CA 1.362 57.146 55.803 -0.031 0.000 0.850 15 Q CB -0.210 28.510 28.738 -0.031 0.000 0.901 15 Q HN 0.233 nan 8.270 nan 0.000 0.422 16 A N 0.812 123.602 122.820 -0.051 0.000 1.908 16 A HA -0.204 4.117 4.320 -0.000 0.000 0.218 16 A C 2.021 179.567 177.584 -0.063 0.000 1.181 16 A CA 1.356 53.353 52.037 -0.067 0.000 0.627 16 A CB -0.597 18.372 19.000 -0.052 0.000 0.818 16 A HN 0.314 nan 8.150 nan 0.000 0.445 17 I N -0.708 119.839 120.570 -0.038 0.000 2.233 17 I HA -0.122 4.048 4.170 -0.000 0.000 0.243 17 I C 2.720 178.825 176.117 -0.019 0.000 1.093 17 I CA 1.053 62.338 61.300 -0.025 0.000 1.380 17 I CB -0.552 37.440 38.000 -0.013 0.000 1.067 17 I HN 0.382 nan 8.210 nan 0.000 0.413 18 G N 0.884 109.674 108.800 -0.016 0.000 2.418 18 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.217 18 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.217 18 G C 1.626 176.524 174.900 -0.004 0.000 1.158 18 G CA 0.473 45.574 45.100 0.002 0.000 0.771 18 G HN 0.203 nan 8.290 nan 0.000 0.545 19 L N 1.311 122.496 121.223 -0.064 0.000 2.042 19 L HA -0.029 4.311 4.340 -0.000 0.000 0.210 19 L C 2.934 179.685 176.870 -0.199 0.000 1.076 19 L CA 2.273 57.010 54.840 -0.171 0.000 0.749 19 L CB -0.802 41.080 42.059 -0.294 0.000 0.893 19 L HN 0.190 nan 8.230 nan 0.000 0.432 20 S N -1.368 114.253 115.700 -0.131 0.000 2.355 20 S HA -0.130 4.340 4.470 -0.000 0.000 0.222 20 S C 1.953 176.589 174.600 0.061 0.000 1.031 20 S CA 1.367 59.531 58.200 -0.060 0.000 0.993 20 S CB -0.339 62.840 63.200 -0.036 0.000 0.859 20 S HN 0.328 nan 8.310 nan 0.000 0.453 21 V N 1.702 121.651 119.914 0.058 0.000 2.453 21 V HA -0.136 3.984 4.120 -0.000 0.000 0.247 21 V C 2.464 178.651 176.094 0.156 0.000 1.048 21 V CA 1.839 64.191 62.300 0.086 0.000 1.049 21 V CB -1.218 30.638 31.823 0.055 0.000 0.672 21 V HN 0.496 nan 8.190 nan 0.000 0.457 22 T N 0.032 114.704 114.554 0.197 0.000 2.674 22 T HA -0.189 4.161 4.350 -0.000 0.000 0.265 22 T C 1.717 176.710 174.700 0.488 0.000 1.039 22 T CA 1.841 64.136 62.100 0.325 0.000 1.150 22 T CB -0.455 68.613 68.868 0.333 0.000 0.864 22 T HN 0.401 nan 8.240 nan 0.000 0.427 23 F N 0.828 120.851 119.950 0.122 0.000 2.126 23 F HA -0.069 4.458 4.527 -0.000 0.000 0.299 23 F C 2.159 178.051 175.800 0.152 0.000 1.096 23 F CA 0.674 58.735 58.000 0.102 0.000 1.255 23 F CB -0.304 38.718 39.000 0.037 0.000 0.997 23 F HN 0.085 nan 8.300 nan 0.000 0.479 24 L N -0.454 120.950 121.223 0.302 0.000 2.217 24 L HA -0.164 4.176 4.340 -0.000 0.000 0.211 24 L C 2.524 179.491 176.870 0.162 0.000 1.107 24 L CA 1.156 56.112 54.840 0.193 0.000 0.783 24 L CB -0.709 41.428 42.059 0.129 0.000 0.919 24 L HN 0.156 nan 8.230 nan 0.000 0.442 25 S N -0.649 115.154 115.700 0.172 0.000 2.423 25 S HA -0.106 4.364 4.470 -0.000 0.000 0.231 25 S C 1.740 176.353 174.600 0.021 0.000 1.014 25 S CA 0.843 59.082 58.200 0.065 0.000 0.965 25 S CB -0.517 62.689 63.200 0.011 0.000 0.785 25 S HN 0.288 nan 8.310 nan 0.000 0.495 26 F N 1.317 121.279 119.950 0.020 0.000 2.262 26 F HA 0.380 4.907 4.527 -0.000 0.000 0.292 26 F C 2.086 177.889 175.800 0.005 0.000 1.081 26 F CA 0.521 58.516 58.000 -0.007 0.000 1.355 26 F CB -0.197 38.764 39.000 -0.064 0.000 1.069 26 F HN 0.124 nan 8.300 nan 0.000 0.506 27 L N -0.814 120.538 121.223 0.215 0.000 2.162 27 L HA -0.104 4.236 4.340 -0.000 0.000 0.205 27 L C 2.191 179.139 176.870 0.130 0.000 1.086 27 L CA 0.735 55.660 54.840 0.141 0.000 0.778 27 L CB -0.638 41.489 42.059 0.113 0.000 0.928 27 L HN 0.130 nan 8.230 nan 0.000 0.446 28 L N -0.075 121.218 121.223 0.117 0.000 2.027 28 L HA -0.119 4.221 4.340 -0.000 0.000 0.206 28 L C -0.063 176.894 176.870 0.145 0.000 1.074 28 L CA 1.395 56.302 54.840 0.111 0.000 0.745 28 L CB -1.710 40.390 42.059 0.070 0.000 0.898 28 L HN 0.239 nan 8.230 nan 0.000 0.433 29 P HA -0.098 nan 4.420 nan 0.000 0.216 29 P C 1.492 178.927 177.300 0.226 0.000 1.153 29 P CA 1.551 64.729 63.100 0.130 0.000 0.844 29 P CB 0.005 31.729 31.700 0.039 0.000 0.787 30 A N 0.178 123.101 122.820 0.172 0.000 1.877 30 A HA -0.096 4.224 4.320 -0.000 0.000 0.216 30 A C 2.528 180.239 177.584 0.211 0.000 1.186 30 A CA 2.173 54.315 52.037 0.176 0.000 0.620 30 A CB -1.974 17.106 19.000 0.133 0.000 0.822 30 A HN 0.265 nan 8.150 nan 0.000 0.443 31 G N -1.722 107.200 108.800 0.202 0.000 2.440 31 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.218 31 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.218 31 G C 1.400 176.473 174.900 0.288 0.000 1.154 31 G CA 1.150 46.370 45.100 0.200 0.000 0.767 31 G HN 0.684 nan 8.290 nan 0.000 0.552 32 W N 0.881 122.272 121.300 0.152 0.000 2.355 32 W HA -0.102 4.558 4.660 -0.000 0.000 0.309 32 W C 2.592 179.350 176.519 0.399 0.000 1.206 32 W CA 1.918 59.413 57.345 0.250 0.000 1.284 32 W CB -0.446 29.121 29.460 0.179 0.000 1.145 32 W HN 0.041 nan 8.180 nan 0.000 0.502 33 V N 0.545 120.752 119.914 0.488 0.000 2.295 33 V HA -0.317 3.803 4.120 -0.000 0.000 0.246 33 V C 2.275 178.506 176.094 0.228 0.000 1.049 33 V CA 1.710 64.230 62.300 0.367 0.000 1.024 33 V CB -1.195 30.835 31.823 0.345 0.000 0.648 33 V HN 0.126 nan 8.190 nan 0.000 0.447 34 L N -1.013 120.317 121.223 0.179 0.000 2.046 34 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 34 L C 2.279 179.146 176.870 -0.005 0.000 1.077 34 L CA 1.938 56.833 54.840 0.091 0.000 0.747 34 L CB -1.423 40.691 42.059 0.092 0.000 0.896 34 L HN 0.487 nan 8.230 nan 0.000 0.432 35 Y N 0.161 120.374 120.300 -0.145 0.000 2.165 35 Y HA -0.289 4.261 4.550 -0.000 0.000 0.286 35 Y C 2.276 177.852 175.900 -0.541 0.000 1.155 35 Y CA 2.031 59.936 58.100 -0.325 0.000 1.164 35 Y CB -0.247 37.971 38.460 -0.403 0.000 0.978 35 Y HN 0.392 nan 8.280 nan 0.000 0.513 36 H N -0.637 118.221 119.070 -0.353 0.000 2.526 36 H HA 0.115 4.671 4.556 -0.000 0.000 0.274 36 H C 1.979 176.716 175.328 -0.986 0.000 0.999 36 H CA 0.250 55.865 56.048 -0.720 0.000 1.157 36 H CB -0.053 29.121 29.762 -0.979 0.000 1.407 36 H HN 0.343 nan 8.280 nan 0.000 0.568 37 L N 0.125 121.080 121.223 -0.447 0.000 2.081 37 L HA -0.256 4.084 4.340 -0.000 0.000 0.212 37 L C 1.685 178.391 176.870 -0.272 0.000 1.080 37 L CA 1.620 56.324 54.840 -0.226 0.000 0.754 37 L CB -0.055 41.965 42.059 -0.064 0.000 0.893 37 L HN 0.349 nan 8.230 nan 0.000 0.433 38 D N -0.508 119.705 120.400 -0.311 0.000 2.117 38 D HA -0.163 4.477 4.640 -0.000 0.000 0.198 38 D C 1.793 177.970 176.300 -0.206 0.000 0.982 38 D CA 0.835 54.702 54.000 -0.222 0.000 0.828 38 D CB 0.051 40.719 40.800 -0.220 0.000 0.967 38 D HN 0.241 nan 8.370 nan 0.000 0.464 39 N N -0.573 117.944 118.700 -0.306 0.000 2.348 39 N HA -0.175 4.565 4.740 -0.000 0.000 0.185 39 N C 1.210 176.663 175.510 -0.095 0.000 1.019 39 N CA 0.836 53.751 53.050 -0.224 0.000 0.880 39 N CB -0.321 37.998 38.487 -0.279 0.000 0.965 39 N HN 0.537 nan 8.380 nan 0.000 0.437 40 Y N 0.635 120.915 120.300 -0.034 0.000 2.397 40 Y HA 0.139 4.689 4.550 -0.000 0.000 0.292 40 Y C 2.152 178.040 175.900 -0.020 0.000 1.115 40 Y CA 0.003 58.088 58.100 -0.024 0.000 1.208 40 Y CB 0.196 38.642 38.460 -0.023 0.000 1.046 40 Y HN -0.068 nan 8.280 nan 0.000 0.552 41 K N 0.836 121.299 120.400 0.104 0.000 1.963 41 K HA -0.139 4.181 4.320 -0.000 0.000 0.216 41 K C 0.736 177.354 176.600 0.030 0.000 1.045 41 K CA 1.118 57.436 56.287 0.051 0.000 0.954 41 K CB -0.127 32.379 32.500 0.010 0.000 0.732 41 K HN -0.205 nan 8.250 nan 0.000 0.442 42 K N 1.277 121.681 120.400 0.006 0.000 2.257 42 K HA 0.241 4.561 4.320 -0.000 0.000 0.270 42 K C -1.409 175.199 176.600 0.013 0.000 1.098 42 K CA 0.021 56.312 56.287 0.006 0.000 0.943 42 K CB 0.802 33.298 32.500 -0.007 0.000 1.316 42 K HN 0.174 nan 8.250 nan 0.000 0.447 43 S N 0.000 115.719 115.700 0.031 0.000 2.498 43 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 43 S CA 0.000 58.227 58.200 0.044 0.000 1.107 43 S CB 0.000 63.239 63.200 0.066 0.000 0.593 43 S HN 0.000 nan 8.310 nan 0.000 0.517