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 1m93_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDIFREIASS MKGENVFISP PSISSVLTIL YYGANGSTAE QLSKYV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.393 176.300 0.154 0.000 1.140 1 M CA 0.000 55.371 55.300 0.119 0.000 0.988 1 M CB 0.000 32.663 32.600 0.104 0.000 1.302 2 D N 1.431 121.902 120.400 0.119 0.000 2.117 2 D HA -0.093 4.547 4.640 0.000 0.000 0.197 2 D C 1.737 178.095 176.300 0.097 0.000 0.987 2 D CA 1.445 55.509 54.000 0.106 0.000 0.829 2 D CB -0.596 40.273 40.800 0.115 0.000 0.961 2 D HN 0.471 nan 8.370 nan 0.000 0.460 3 I N -0.469 120.166 120.570 0.108 0.000 2.179 3 I HA -0.194 3.976 4.170 0.000 0.000 0.242 3 I C 2.351 178.503 176.117 0.058 0.000 1.088 3 I CA 0.877 62.207 61.300 0.049 0.000 1.357 3 I CB -0.364 37.643 38.000 0.011 0.000 1.051 3 I HN -0.118 nan 8.210 nan 0.000 0.409 4 F N 2.308 122.244 119.950 -0.022 0.000 2.065 4 F HA -0.266 4.261 4.527 -0.000 0.000 0.298 4 F C 2.721 178.515 175.800 -0.011 0.000 1.112 4 F CA 1.763 59.748 58.000 -0.025 0.000 1.212 4 F CB -0.415 38.571 39.000 -0.024 0.000 0.975 4 F HN -0.124 nan 8.300 nan 0.000 0.476 5 R N -0.273 120.157 120.500 -0.118 0.000 2.105 5 R HA -0.213 4.127 4.340 0.000 0.000 0.239 5 R C 2.154 178.330 176.300 -0.207 0.000 1.135 5 R CA 1.677 57.650 56.100 -0.212 0.000 0.967 5 R CB -0.592 29.696 30.300 -0.020 0.000 0.861 5 R HN 0.329 nan 8.270 nan 0.000 0.442 6 E N 1.230 121.359 120.200 -0.119 0.000 2.047 6 E HA -0.106 4.244 4.350 0.000 0.000 0.191 6 E C 1.806 178.330 176.600 -0.125 0.000 0.987 6 E CA 1.153 57.497 56.400 -0.094 0.000 0.799 6 E CB -0.133 29.539 29.700 -0.046 0.000 0.752 6 E HN 0.260 nan 8.360 nan 0.000 0.449 7 I N 0.479 120.959 120.570 -0.149 0.000 2.179 7 I HA -0.270 3.900 4.170 0.000 0.000 0.242 7 I C 2.414 178.414 176.117 -0.194 0.000 1.088 7 I CA 1.090 62.306 61.300 -0.141 0.000 1.357 7 I CB -0.512 37.425 38.000 -0.106 0.000 1.051 7 I HN 0.200 nan 8.210 nan 0.000 0.409 8 A N 0.922 123.525 122.820 -0.363 0.000 1.908 8 A HA -0.246 4.074 4.320 0.000 0.000 0.218 8 A C 2.467 179.928 177.584 -0.205 0.000 1.181 8 A CA 2.402 54.222 52.037 -0.361 0.000 0.627 8 A CB -0.891 17.703 19.000 -0.676 0.000 0.818 8 A HN 0.545 nan 8.150 nan 0.000 0.445 9 S N -1.122 114.469 115.700 -0.183 0.000 2.481 9 S HA -0.008 4.462 4.470 0.000 0.000 0.231 9 S C 1.687 176.239 174.600 -0.079 0.000 0.996 9 S CA 1.255 59.389 58.200 -0.110 0.000 0.942 9 S CB -0.319 62.827 63.200 -0.090 0.000 0.768 9 S HN 0.364 nan 8.310 nan 0.000 0.520 10 S N 1.695 117.344 115.700 -0.084 0.000 2.527 10 S HA 0.292 4.762 4.470 0.000 0.000 0.222 10 S C 0.897 175.467 174.600 -0.050 0.000 0.985 10 S CA 0.455 58.619 58.200 -0.059 0.000 0.921 10 S CB -0.280 62.886 63.200 -0.058 0.000 0.772 10 S HN 0.834 nan 8.310 nan 0.000 0.529 11 M N 0.313 119.878 119.600 -0.057 0.000 3.287 11 M HA 0.445 4.925 4.480 0.000 0.000 0.336 11 M C -0.973 175.306 176.300 -0.036 0.000 1.573 11 M CA -0.423 54.854 55.300 -0.039 0.000 0.609 11 M CB 0.423 33.004 32.600 -0.031 0.000 1.421 11 M HN -0.287 nan 8.290 nan 0.000 0.476 12 K N 1.350 121.729 120.400 -0.035 0.000 2.524 12 K HA 0.228 4.548 4.320 0.000 0.000 0.279 12 K C 1.237 177.828 176.600 -0.016 0.000 0.993 12 K CA 1.509 57.779 56.287 -0.028 0.000 1.030 12 K CB 0.413 32.899 32.500 -0.024 0.000 0.891 12 K HN 0.857 nan 8.250 nan 0.000 0.488 13 G N 2.116 110.910 108.800 -0.010 0.000 2.184 13 G HA2 -0.296 3.664 3.960 0.000 0.000 0.264 13 G HA3 -0.296 3.664 3.960 0.000 0.000 0.264 13 G C -0.180 174.723 174.900 0.004 0.000 0.975 13 G CA 0.331 45.431 45.100 -0.001 0.000 0.642 13 G HN 0.653 nan 8.290 nan 0.000 0.536 14 E N 0.581 120.782 120.200 0.003 0.000 2.212 14 E HA 0.393 4.743 4.350 0.000 0.000 0.270 14 E C -0.074 176.542 176.600 0.027 0.000 0.956 14 E CA -1.053 55.354 56.400 0.012 0.000 0.825 14 E CB 0.689 30.393 29.700 0.007 0.000 1.167 14 E HN 0.223 nan 8.360 nan 0.000 0.400 15 N N 0.719 119.443 118.700 0.040 0.000 2.441 15 N HA 0.119 4.859 4.740 0.000 0.000 0.251 15 N C -0.823 174.744 175.510 0.094 0.000 1.242 15 N CA 0.246 53.338 53.050 0.070 0.000 0.898 15 N CB 0.918 39.442 38.487 0.062 0.000 1.100 15 N HN 0.098 nan 8.380 nan 0.000 0.443 16 V N 2.061 122.069 119.914 0.157 0.000 2.760 16 V HA 0.496 4.616 4.120 0.000 0.000 0.309 16 V C -1.155 175.144 176.094 0.341 0.000 1.077 16 V CA -0.808 61.610 62.300 0.198 0.000 0.910 16 V CB 1.726 33.637 31.823 0.147 0.000 1.008 16 V HN 0.572 nan 8.190 nan 0.000 0.424 17 F N 6.847 126.870 119.950 0.121 0.000 2.653 17 F HA 0.802 5.329 4.527 0.000 0.000 0.327 17 F C -0.792 175.057 175.800 0.083 0.000 1.195 17 F CA -0.694 57.364 58.000 0.097 0.000 0.993 17 F CB 1.248 40.279 39.000 0.050 0.000 1.259 17 F HN 0.553 nan 8.300 nan 0.000 0.478 18 I N 1.452 121.691 120.570 -0.552 0.000 3.145 18 I HA 0.716 4.887 4.170 0.000 0.000 0.313 18 I C -1.358 174.428 176.117 -0.553 0.000 1.122 18 I CA -0.948 60.104 61.300 -0.412 0.000 0.987 18 I CB 2.270 40.204 38.000 -0.109 0.000 1.236 18 I HN 0.448 nan 8.210 nan 0.000 0.453 19 S N 3.077 118.583 115.700 -0.323 0.000 2.577 19 S HA 0.513 4.983 4.470 0.000 0.000 0.294 19 S C -1.905 172.615 174.600 -0.133 0.000 1.161 19 S CA -1.477 56.582 58.200 -0.235 0.000 1.143 19 S CB 0.707 63.812 63.200 -0.159 0.000 0.991 19 S HN 0.570 nan 8.310 nan 0.000 0.475 20 P HA -0.066 nan 4.420 nan 0.000 0.216 20 P C -1.670 175.604 177.300 -0.044 0.000 1.153 20 P CA 1.210 64.274 63.100 -0.059 0.000 0.858 20 P CB -0.630 31.042 31.700 -0.047 0.000 0.789 21 P HA -0.124 nan 4.420 nan 0.000 0.217 21 P C 1.868 179.151 177.300 -0.028 0.000 1.150 21 P CA 1.577 64.660 63.100 -0.028 0.000 0.832 21 P CB -0.445 31.240 31.700 -0.025 0.000 0.787 22 S N -0.978 114.700 115.700 -0.037 0.000 2.368 22 S HA -0.146 4.324 4.470 0.000 0.000 0.225 22 S C 1.849 176.428 174.600 -0.036 0.000 1.030 22 S CA 1.109 59.290 58.200 -0.032 0.000 0.999 22 S CB -0.988 62.190 63.200 -0.037 0.000 0.844 22 S HN -0.037 nan 8.310 nan 0.000 0.459 23 I N 0.894 121.435 120.570 -0.048 0.000 2.202 23 I HA -0.116 4.054 4.170 0.000 0.000 0.242 23 I C 2.574 178.657 176.117 -0.057 0.000 1.091 23 I CA 1.171 62.435 61.300 -0.060 0.000 1.368 23 I CB -0.433 37.522 38.000 -0.074 0.000 1.058 23 I HN 0.262 nan 8.210 nan 0.000 0.410 24 S N 0.493 116.172 115.700 -0.035 0.000 2.399 24 S HA -0.167 4.304 4.470 0.000 0.000 0.231 24 S C 2.185 176.767 174.600 -0.031 0.000 1.022 24 S CA 1.570 59.761 58.200 -0.016 0.000 0.983 24 S CB -0.329 62.876 63.200 0.009 0.000 0.803 24 S HN 0.635 nan 8.310 nan 0.000 0.480 25 S N 1.264 116.947 115.700 -0.027 0.000 2.383 25 S HA -0.037 4.433 4.470 0.000 0.000 0.227 25 S C 1.842 176.422 174.600 -0.033 0.000 1.026 25 S CA 1.043 59.229 58.200 -0.023 0.000 0.981 25 S CB -0.619 62.577 63.200 -0.005 0.000 0.818 25 S HN 0.294 nan 8.310 nan 0.000 0.472 26 V N 2.130 122.024 119.914 -0.034 0.000 2.379 26 V HA -0.008 4.112 4.120 0.000 0.000 0.245 26 V C 2.546 178.611 176.094 -0.048 0.000 1.044 26 V CA 1.458 63.737 62.300 -0.033 0.000 1.036 26 V CB -0.826 30.979 31.823 -0.031 0.000 0.664 26 V HN 0.462 nan 8.190 nan 0.000 0.453 27 L N -0.170 121.019 121.223 -0.058 0.000 2.131 27 L HA -0.180 4.160 4.340 0.000 0.000 0.210 27 L C 2.571 179.406 176.870 -0.058 0.000 1.092 27 L CA 1.806 56.616 54.840 -0.050 0.000 0.759 27 L CB -1.035 40.991 42.059 -0.054 0.000 0.903 27 L HN 0.356 nan 8.230 nan 0.000 0.435 28 T N 0.088 114.569 114.554 -0.122 0.000 2.821 28 T HA -0.106 4.244 4.350 0.000 0.000 0.267 28 T C 1.903 176.318 174.700 -0.475 0.000 1.046 28 T CA 1.185 63.111 62.100 -0.290 0.000 1.139 28 T CB -0.139 68.564 68.868 -0.275 0.000 0.871 28 T HN 0.199 nan 8.240 nan 0.000 0.454 29 I N 0.705 121.140 120.570 -0.225 0.000 2.252 29 I HA -0.098 4.072 4.170 0.000 0.000 0.245 29 I C 2.171 178.266 176.117 -0.036 0.000 1.102 29 I CA 1.006 62.252 61.300 -0.091 0.000 1.385 29 I CB -0.354 37.660 38.000 0.024 0.000 1.064 29 I HN 0.194 nan 8.210 nan 0.000 0.414 30 L N -0.557 120.649 121.223 -0.029 0.000 2.046 30 L HA -0.267 4.073 4.340 0.000 0.000 0.208 30 L C 2.709 179.596 176.870 0.029 0.000 1.077 30 L CA 1.614 56.460 54.840 0.010 0.000 0.747 30 L CB -0.912 41.154 42.059 0.013 0.000 0.896 30 L HN 0.279 nan 8.230 nan 0.000 0.432 31 Y N 0.077 120.304 120.300 -0.122 0.000 2.165 31 Y HA -0.314 4.236 4.550 0.000 0.000 0.286 31 Y C 2.415 178.321 175.900 0.009 0.000 1.155 31 Y CA 1.459 59.507 58.100 -0.087 0.000 1.164 31 Y CB -0.612 37.755 38.460 -0.155 0.000 0.978 31 Y HN 0.086 nan 8.280 nan 0.000 0.513 32 Y N -1.036 119.256 120.300 -0.013 0.000 2.333 32 Y HA -0.127 4.423 4.550 0.000 0.000 0.290 32 Y C 2.417 178.235 175.900 -0.136 0.000 1.144 32 Y CA 0.251 58.282 58.100 -0.116 0.000 1.228 32 Y CB -0.340 38.126 38.460 0.010 0.000 0.985 32 Y HN 0.252 nan 8.280 nan 0.000 0.542 33 G N -0.646 108.183 108.800 0.050 0.000 3.126 33 G HA2 0.384 4.344 3.960 0.000 0.000 0.224 33 G HA3 0.384 4.344 3.960 0.000 0.000 0.224 33 G C 0.338 175.220 174.900 -0.030 0.000 1.142 33 G CA 0.254 45.362 45.100 0.013 0.000 0.759 33 G HN 0.274 nan 8.290 nan 0.000 0.550 34 A N 0.138 122.914 122.820 -0.073 0.000 2.271 34 A HA 0.701 5.021 4.320 0.000 0.000 0.288 34 A C -0.243 177.291 177.584 -0.084 0.000 1.094 34 A CA -0.447 51.552 52.037 -0.064 0.000 0.828 34 A CB 0.814 19.787 19.000 -0.045 0.000 1.091 34 A HN 0.324 nan 8.150 nan 0.000 0.493 35 N N -1.857 116.817 118.700 -0.043 0.000 2.525 35 N HA 0.562 5.302 4.740 0.000 0.000 0.270 35 N C 0.359 175.862 175.510 -0.011 0.000 1.321 35 N CA 0.767 53.795 53.050 -0.036 0.000 0.797 35 N CB 1.566 40.036 38.487 -0.027 0.000 1.529 35 N HN 1.556 nan 8.380 nan 0.000 0.491 36 G N 0.660 109.458 108.800 -0.004 0.000 2.596 36 G HA2 -0.373 3.587 3.960 0.000 0.000 0.295 36 G HA3 -0.373 3.587 3.960 0.000 0.000 0.295 36 G C 1.040 175.953 174.900 0.022 0.000 1.240 36 G CA 1.108 46.213 45.100 0.009 0.000 0.985 36 G HN 1.376 nan 8.290 nan 0.000 0.555 37 S N -1.253 114.461 115.700 0.023 0.000 2.419 37 S HA -0.095 4.375 4.470 0.000 0.000 0.233 37 S C 2.227 176.853 174.600 0.044 0.000 1.016 37 S CA 2.597 60.816 58.200 0.032 0.000 0.974 37 S CB -0.784 62.431 63.200 0.025 0.000 0.786 37 S HN 1.094 nan 8.310 nan 0.000 0.492 38 T N 2.759 117.335 114.554 0.037 0.000 2.684 38 T HA 0.025 4.375 4.350 0.000 0.000 0.267 38 T C 2.234 176.983 174.700 0.081 0.000 1.036 38 T CA 1.546 63.675 62.100 0.048 0.000 1.148 38 T CB -0.896 67.989 68.868 0.029 0.000 0.863 38 T HN 0.662 nan 8.240 nan 0.000 0.436 39 A N 1.163 124.023 122.820 0.067 0.000 1.902 39 A HA -0.114 4.206 4.320 0.000 0.000 0.217 39 A C 2.203 179.926 177.584 0.233 0.000 1.181 39 A CA 1.835 53.945 52.037 0.122 0.000 0.623 39 A CB -0.616 18.368 19.000 -0.027 0.000 0.818 39 A HN 0.584 nan 8.150 nan 0.000 0.443 40 E N -0.515 119.767 120.200 0.136 0.000 2.110 40 E HA -0.227 4.123 4.350 0.000 0.000 0.193 40 E C 2.182 178.840 176.600 0.096 0.000 0.988 40 E CA 1.306 57.774 56.400 0.114 0.000 0.804 40 E CB -0.095 29.645 29.700 0.067 0.000 0.745 40 E HN 0.759 nan 8.360 nan 0.000 0.458 41 Q N -0.283 119.577 119.800 0.100 0.000 2.172 41 Q HA -0.062 4.278 4.340 0.000 0.000 0.200 41 Q C 2.147 178.240 176.000 0.154 0.000 0.964 41 Q CA 0.733 56.597 55.803 0.102 0.000 0.855 41 Q CB 0.172 28.968 28.738 0.096 0.000 0.918 41 Q HN 0.328 nan 8.270 nan 0.000 0.444 42 L N 0.353 121.688 121.223 0.187 0.000 2.341 42 L HA -0.078 4.262 4.340 0.000 0.000 0.214 42 L C 2.488 179.409 176.870 0.085 0.000 1.115 42 L CA 0.699 55.679 54.840 0.233 0.000 0.820 42 L CB -0.285 41.924 42.059 0.250 0.000 0.944 42 L HN 0.242 nan 8.230 nan 0.000 0.452 43 S N 0.645 116.343 115.700 -0.003 0.000 2.400 43 S HA -0.233 4.237 4.470 0.000 0.000 0.232 43 S C 1.865 176.277 174.600 -0.314 0.000 1.025 43 S CA 1.147 59.154 58.200 -0.322 0.000 0.993 43 S CB -0.408 62.718 63.200 -0.123 0.000 0.808 43 S HN 0.494 nan 8.310 nan 0.000 0.478 44 K N 0.394 120.614 120.400 -0.299 0.000 2.211 44 K HA -0.145 4.175 4.320 0.000 0.000 0.204 44 K C 1.113 177.385 176.600 -0.547 0.000 1.047 44 K CA 1.466 57.474 56.287 -0.465 0.000 0.935 44 K CB -0.624 31.478 32.500 -0.663 0.000 0.728 44 K HN 0.609 nan 8.250 nan 0.000 0.452 45 Y N 1.383 121.602 120.300 -0.136 0.000 2.457 45 Y HA 0.117 4.667 4.550 0.000 0.000 0.263 45 Y C 1.247 177.052 175.900 -0.158 0.000 1.164 45 Y CA -0.704 57.325 58.100 -0.119 0.000 1.274 45 Y CB 0.415 38.822 38.460 -0.087 0.000 1.097 45 Y HN -0.228 nan 8.280 nan 0.000 0.523 46 V N 0.000 119.818 119.914 -0.160 0.000 2.409 46 V HA 0.000 4.120 4.120 0.000 0.000 0.244 46 V CA 0.000 62.165 62.300 -0.225 0.000 1.235 46 V CB 0.000 31.530 31.823 -0.488 0.000 1.184 46 V HN 0.000 nan 8.190 nan 0.000 0.556