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 1myl_1_C DATA FIRST_RESID 7 DATA SEQUENCE MPQFNLRWPR EVLDLVRKVA EENGMSVNSY IYQLVMESFK KEGRI 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 7 M HA 0.000 nan 4.480 nan 0.000 0.227 7 M C 0.000 176.313 176.300 0.021 0.000 1.140 7 M CA 0.000 55.307 55.300 0.012 0.000 0.988 7 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 8 P HA 0.313 nan 4.420 nan 0.000 0.268 8 P C -1.226 176.111 177.300 0.061 0.000 1.205 8 P CA -0.133 62.993 63.100 0.044 0.000 0.771 8 P CB 0.691 32.423 31.700 0.053 0.000 0.858 9 Q N 1.011 120.847 119.800 0.060 0.000 2.333 9 Q HA 0.746 5.086 4.340 0.001 0.000 0.266 9 Q C -1.491 174.592 176.000 0.138 0.000 1.053 9 Q CA -0.881 54.968 55.803 0.075 0.000 0.890 9 Q CB 1.567 30.317 28.738 0.020 0.000 1.337 9 Q HN 0.423 nan 8.270 nan 0.000 0.474 10 F N 0.394 120.329 119.950 -0.025 0.000 2.588 10 F HA 0.433 4.961 4.527 0.001 0.000 0.314 10 F C -1.509 174.251 175.800 -0.067 0.000 1.134 10 F CA -0.688 57.292 58.000 -0.033 0.000 0.961 10 F CB 2.206 41.193 39.000 -0.022 0.000 1.239 10 F HN 0.698 nan 8.300 nan 0.000 0.448 11 N N 6.837 125.016 118.700 -0.868 0.000 2.439 11 N HA 0.389 5.130 4.740 0.001 0.000 0.249 11 N C -1.130 174.088 175.510 -0.488 0.000 1.003 11 N CA -0.353 52.378 53.050 -0.532 0.000 0.942 11 N CB 1.227 39.460 38.487 -0.423 0.000 1.115 11 N HN 0.471 nan 8.380 nan 0.000 0.505 12 L N 2.849 123.914 121.223 -0.263 0.000 2.350 12 L HA 0.404 4.744 4.340 0.001 0.000 0.275 12 L C 0.412 177.092 176.870 -0.316 0.000 1.099 12 L CA -0.311 54.333 54.840 -0.326 0.000 0.808 12 L CB 0.878 42.471 42.059 -0.776 0.000 1.149 12 L HN 0.308 nan 8.230 nan 0.000 0.442 13 R N 2.506 122.904 120.500 -0.169 0.000 2.472 13 R HA 0.346 4.687 4.340 0.001 0.000 0.294 13 R C -1.457 175.010 176.300 0.277 0.000 1.243 13 R CA -0.429 55.674 56.100 0.005 0.000 1.023 13 R CB 1.058 31.375 30.300 0.029 0.000 1.157 13 R HN 0.386 nan 8.270 nan 0.000 0.530 14 W N 1.725 123.049 121.300 0.040 0.000 2.820 14 W HA 0.483 5.144 4.660 0.001 0.000 0.350 14 W C -1.989 174.546 176.519 0.027 0.000 1.116 14 W CA -2.848 54.519 57.345 0.038 0.000 1.146 14 W CB -0.267 29.219 29.460 0.045 0.000 1.433 14 W HN 0.248 nan 8.180 nan 0.000 0.561 15 P HA 0.128 nan 4.420 nan 0.000 0.268 15 P C 1.240 178.619 177.300 0.131 0.000 1.205 15 P CA -0.066 63.112 63.100 0.130 0.000 0.771 15 P CB 0.889 32.629 31.700 0.066 0.000 0.858 16 R N 1.818 122.372 120.500 0.090 0.000 2.094 16 R HA -0.245 4.095 4.340 0.001 0.000 0.239 16 R C 1.464 177.807 176.300 0.072 0.000 1.137 16 R CA 2.016 58.161 56.100 0.075 0.000 0.943 16 R CB -0.270 30.059 30.300 0.049 0.000 0.850 16 R HN 0.504 nan 8.270 nan 0.000 0.433 17 E N -0.264 119.969 120.200 0.054 0.000 2.114 17 E HA -0.190 4.161 4.350 0.001 0.000 0.199 17 E C 1.940 178.571 176.600 0.050 0.000 1.008 17 E CA 1.610 58.034 56.400 0.040 0.000 0.810 17 E CB -0.270 29.445 29.700 0.024 0.000 0.739 17 E HN 0.184 nan 8.360 nan 0.000 0.456 18 V N 0.389 120.343 119.914 0.067 0.000 2.379 18 V HA -0.178 3.943 4.120 0.001 0.000 0.245 18 V C 2.280 178.469 176.094 0.159 0.000 1.044 18 V CA 1.301 63.648 62.300 0.078 0.000 1.036 18 V CB -0.420 31.423 31.823 0.034 0.000 0.664 18 V HN 0.210 nan 8.190 nan 0.000 0.453 19 L N -0.100 121.243 121.223 0.200 0.000 2.083 19 L HA -0.197 4.144 4.340 0.001 0.000 0.209 19 L C 2.252 179.192 176.870 0.118 0.000 1.083 19 L CA 1.689 56.650 54.840 0.203 0.000 0.752 19 L CB -0.388 41.770 42.059 0.164 0.000 0.899 19 L HN 0.354 nan 8.230 nan 0.000 0.433 20 D N -0.735 119.713 120.400 0.080 0.000 2.149 20 D HA -0.169 4.472 4.640 0.001 0.000 0.201 20 D C 1.912 178.233 176.300 0.034 0.000 0.972 20 D CA 0.769 54.796 54.000 0.046 0.000 0.835 20 D CB -0.087 40.733 40.800 0.033 0.000 0.966 20 D HN 0.121 nan 8.370 nan 0.000 0.476 21 L N 0.367 121.615 121.223 0.043 0.000 2.141 21 L HA -0.086 4.255 4.340 0.001 0.000 0.209 21 L C 1.911 178.794 176.870 0.022 0.000 1.094 21 L CA 1.216 56.070 54.840 0.025 0.000 0.763 21 L CB -0.232 41.843 42.059 0.026 0.000 0.908 21 L HN -0.101 nan 8.230 nan 0.000 0.437 22 V N -0.513 119.443 119.914 0.071 0.000 2.548 22 V HA -0.168 3.953 4.120 0.001 0.000 0.249 22 V C 2.632 178.722 176.094 -0.007 0.000 1.055 22 V CA 1.481 63.832 62.300 0.085 0.000 1.065 22 V CB -0.626 31.341 31.823 0.240 0.000 0.681 22 V HN 0.419 nan 8.190 nan 0.000 0.462 23 R N 0.527 121.033 120.500 0.010 0.000 2.062 23 R HA -0.181 4.160 4.340 0.001 0.000 0.231 23 R C 2.422 178.684 176.300 -0.063 0.000 1.136 23 R CA 1.820 57.909 56.100 -0.018 0.000 0.948 23 R CB -0.454 29.848 30.300 0.003 0.000 0.845 23 R HN 0.472 nan 8.270 nan 0.000 0.430 24 K N 1.027 121.396 120.400 -0.052 0.000 2.034 24 K HA -0.188 4.133 4.320 0.001 0.000 0.214 24 K C 1.955 178.485 176.600 -0.116 0.000 1.051 24 K CA 2.051 58.300 56.287 -0.064 0.000 0.931 24 K CB -0.183 32.292 32.500 -0.042 0.000 0.715 24 K HN -0.001 nan 8.250 nan 0.000 0.446 25 V N 1.231 121.043 119.914 -0.171 0.000 2.343 25 V HA -0.241 3.880 4.120 0.001 0.000 0.247 25 V C 2.551 178.356 176.094 -0.482 0.000 1.051 25 V CA 1.981 64.105 62.300 -0.293 0.000 1.036 25 V CB -0.874 30.748 31.823 -0.335 0.000 0.654 25 V HN 0.575 nan 8.190 nan 0.000 0.451 26 A N -0.129 122.366 122.820 -0.541 0.000 1.902 26 A HA -0.247 4.074 4.320 0.001 0.000 0.217 26 A C 2.204 179.683 177.584 -0.176 0.000 1.181 26 A CA 2.053 53.822 52.037 -0.447 0.000 0.623 26 A CB -0.477 18.411 19.000 -0.186 0.000 0.818 26 A HN 0.534 nan 8.150 nan 0.000 0.443 27 E N 0.318 120.441 120.200 -0.127 0.000 2.047 27 E HA -0.156 4.195 4.350 0.001 0.000 0.191 27 E C 1.886 178.448 176.600 -0.063 0.000 0.987 27 E CA 1.663 58.023 56.400 -0.067 0.000 0.799 27 E CB -0.338 29.331 29.700 -0.051 0.000 0.752 27 E HN 0.689 nan 8.360 nan 0.000 0.449 28 E N -0.007 120.142 120.200 -0.086 0.000 2.130 28 E HA -0.166 4.184 4.350 0.001 0.000 0.196 28 E C 1.323 177.895 176.600 -0.046 0.000 0.998 28 E CA 0.951 57.314 56.400 -0.063 0.000 0.806 28 E CB -0.174 29.482 29.700 -0.074 0.000 0.738 28 E HN 0.286 nan 8.360 nan 0.000 0.459 29 N N -0.144 118.517 118.700 -0.065 0.000 2.434 29 N HA -0.022 4.718 4.740 0.001 0.000 0.196 29 N C 0.590 176.114 175.510 0.022 0.000 1.183 29 N CA 0.694 53.743 53.050 -0.001 0.000 0.849 29 N CB 0.850 39.367 38.487 0.049 0.000 0.992 29 N HN 0.229 nan 8.380 nan 0.000 0.460 30 G N 1.795 110.596 108.800 0.002 0.000 2.198 30 G HA2 -0.273 3.688 3.960 0.001 0.000 0.260 30 G HA3 -0.273 3.688 3.960 0.001 0.000 0.260 30 G C 0.120 175.033 174.900 0.022 0.000 1.025 30 G CA 1.015 46.121 45.100 0.010 0.000 0.769 30 G HN 0.443 nan 8.290 nan 0.000 0.507 31 M N -1.762 117.853 119.600 0.026 0.000 2.716 31 M HA 0.775 5.256 4.480 0.001 0.000 0.278 31 M C 0.269 176.593 176.300 0.041 0.000 1.281 31 M CA -0.433 54.896 55.300 0.048 0.000 0.814 31 M CB 1.421 34.080 32.600 0.099 0.000 1.719 31 M HN 0.572 nan 8.290 nan 0.000 0.457 32 S N 0.148 115.880 115.700 0.052 0.000 2.632 32 S HA 0.415 4.886 4.470 0.001 0.000 0.267 32 S C 0.844 175.499 174.600 0.093 0.000 1.276 32 S CA -0.823 57.405 58.200 0.047 0.000 0.998 32 S CB 1.471 64.689 63.200 0.029 0.000 0.953 32 S HN 0.550 nan 8.310 nan 0.000 0.547 33 V N 1.519 121.480 119.914 0.077 0.000 2.515 33 V HA -0.146 3.975 4.120 0.001 0.000 0.250 33 V C 2.609 178.780 176.094 0.129 0.000 1.058 33 V CA 2.190 64.563 62.300 0.122 0.000 1.064 33 V CB -1.393 30.475 31.823 0.076 0.000 0.675 33 V HN 0.940 nan 8.190 nan 0.000 0.461 34 N N 0.337 119.083 118.700 0.076 0.000 2.058 34 N HA -0.154 4.587 4.740 0.001 0.000 0.191 34 N C 1.975 177.540 175.510 0.092 0.000 1.037 34 N CA 2.094 55.181 53.050 0.061 0.000 0.848 34 N CB -0.216 38.282 38.487 0.019 0.000 1.021 34 N HN 0.342 nan 8.380 nan 0.000 0.422 35 S N -0.996 114.753 115.700 0.083 0.000 2.387 35 S HA -0.072 4.399 4.470 0.001 0.000 0.226 35 S C 1.580 176.284 174.600 0.173 0.000 1.026 35 S CA 0.522 58.777 58.200 0.092 0.000 0.972 35 S CB -0.519 62.706 63.200 0.042 0.000 0.814 35 S HN 0.479 nan 8.310 nan 0.000 0.477 36 Y N 2.472 122.816 120.300 0.073 0.000 2.097 36 Y HA -0.146 4.405 4.550 0.001 0.000 0.282 36 Y C 1.872 177.822 175.900 0.083 0.000 1.152 36 Y CA 1.361 59.504 58.100 0.071 0.000 1.136 36 Y CB -0.508 37.986 38.460 0.057 0.000 0.975 36 Y HN 0.183 nan 8.280 nan 0.000 0.498 37 I N -0.995 119.611 120.570 0.061 0.000 2.361 37 I HA -0.323 3.848 4.170 0.001 0.000 0.251 37 I C 2.156 178.234 176.117 -0.066 0.000 1.133 37 I CA 1.579 62.869 61.300 -0.016 0.000 1.413 37 I CB -0.615 37.454 38.000 0.114 0.000 1.073 37 I HN 0.303 nan 8.210 nan 0.000 0.424 38 Y N 2.089 122.325 120.300 -0.107 0.000 2.145 38 Y HA -0.294 4.257 4.550 0.001 0.000 0.286 38 Y C 2.679 178.477 175.900 -0.171 0.000 1.145 38 Y CA 1.605 59.632 58.100 -0.121 0.000 1.148 38 Y CB -0.123 38.296 38.460 -0.068 0.000 0.981 38 Y HN 0.136 nan 8.280 nan 0.000 0.507 39 Q N 0.370 120.158 119.800 -0.021 0.000 2.170 39 Q HA -0.149 4.192 4.340 0.001 0.000 0.203 39 Q C 2.452 178.290 176.000 -0.271 0.000 0.976 39 Q CA 1.468 57.197 55.803 -0.124 0.000 0.858 39 Q CB -0.613 28.089 28.738 -0.060 0.000 0.907 39 Q HN 0.567 nan 8.270 nan 0.000 0.433 40 L N -0.269 120.749 121.223 -0.341 0.000 2.056 40 L HA -0.147 4.194 4.340 0.001 0.000 0.207 40 L C 2.370 179.045 176.870 -0.324 0.000 1.078 40 L CA 0.870 55.517 54.840 -0.322 0.000 0.749 40 L CB -0.496 41.369 42.059 -0.323 0.000 0.901 40 L HN 0.057 nan 8.230 nan 0.000 0.433 41 V N -0.584 119.078 119.914 -0.419 0.000 2.270 41 V HA -0.302 3.819 4.120 0.001 0.000 0.245 41 V C 2.594 178.183 176.094 -0.841 0.000 1.043 41 V CA 1.501 63.409 62.300 -0.653 0.000 1.014 41 V CB -0.399 31.006 31.823 -0.696 0.000 0.645 41 V HN 0.359 nan 8.190 nan 0.000 0.447 42 M N -0.559 118.618 119.600 -0.704 0.000 2.149 42 M HA -0.175 4.306 4.480 0.001 0.000 0.261 42 M C 2.127 178.277 176.300 -0.249 0.000 1.064 42 M CA 1.569 56.569 55.300 -0.500 0.000 1.102 42 M CB -1.175 31.144 32.600 -0.468 0.000 1.369 42 M HN 0.455 nan 8.290 nan 0.000 0.408 43 E N -0.265 119.802 120.200 -0.223 0.000 2.152 43 E HA -0.112 4.239 4.350 0.001 0.000 0.192 43 E C 2.070 178.631 176.600 -0.063 0.000 0.983 43 E CA 1.423 57.756 56.400 -0.112 0.000 0.818 43 E CB 0.103 29.742 29.700 -0.102 0.000 0.758 43 E HN 0.558 nan 8.360 nan 0.000 0.467 44 S N 0.231 115.875 115.700 -0.093 0.000 2.387 44 S HA -0.097 4.374 4.470 0.001 0.000 0.226 44 S C 1.848 176.548 174.600 0.168 0.000 1.026 44 S CA 0.467 58.671 58.200 0.007 0.000 0.972 44 S CB -0.322 62.870 63.200 -0.015 0.000 0.814 44 S HN 0.085 nan 8.310 nan 0.000 0.477 45 F N 3.031 122.933 119.950 -0.079 0.000 2.146 45 F HA 0.121 4.649 4.527 0.001 0.000 0.298 45 F C 3.026 178.792 175.800 -0.057 0.000 1.096 45 F CA 0.578 58.536 58.000 -0.071 0.000 1.275 45 F CB -1.394 37.552 39.000 -0.089 0.000 1.008 45 F HN 0.480 nan 8.300 nan 0.000 0.480 46 K N 1.185 121.674 120.400 0.149 0.000 1.985 46 K HA -0.212 4.109 4.320 0.001 0.000 0.210 46 K C 1.839 178.464 176.600 0.041 0.000 1.047 46 K CA 2.015 58.341 56.287 0.065 0.000 0.932 46 K CB -1.328 31.188 32.500 0.025 0.000 0.716 46 K HN 0.428 nan 8.250 nan 0.000 0.439 47 K N 1.422 121.842 120.400 0.034 0.000 2.525 47 K HA -0.038 4.283 4.320 0.001 0.000 0.192 47 K C 1.439 178.052 176.600 0.020 0.000 1.029 47 K CA 1.526 57.824 56.287 0.020 0.000 1.029 47 K CB 0.306 32.812 32.500 0.010 0.000 0.814 47 K HN 0.725 nan 8.250 nan 0.000 0.503 48 E N -0.436 119.784 120.200 0.032 0.000 2.498 48 E HA 0.162 4.513 4.350 0.001 0.000 0.203 48 E C 0.826 177.423 176.600 -0.005 0.000 1.013 48 E CA 0.156 56.566 56.400 0.015 0.000 0.927 48 E CB 0.217 29.933 29.700 0.025 0.000 1.012 48 E HN 0.282 nan 8.360 nan 0.000 0.482 49 G N 1.986 110.785 108.800 -0.001 0.000 2.199 49 G HA2 -0.332 3.629 3.960 0.001 0.000 0.254 49 G HA3 -0.332 3.629 3.960 0.001 0.000 0.254 49 G C 1.233 176.109 174.900 -0.040 0.000 0.982 49 G CA 0.278 45.368 45.100 -0.017 0.000 0.632 49 G HN 0.165 nan 8.290 nan 0.000 0.529 50 R N -0.268 120.191 120.500 -0.068 0.000 2.117 50 R HA 0.107 4.448 4.340 0.001 0.000 0.243 50 R C 1.570 177.808 176.300 -0.104 0.000 1.143 50 R CA 1.571 57.575 56.100 -0.159 0.000 0.968 50 R CB -0.232 29.843 30.300 -0.375 0.000 0.863 50 R HN 0.607 nan 8.270 nan 0.000 0.444 51 I N 0.000 120.557 120.570 -0.022 0.000 2.984 51 I HA 0.000 4.171 4.170 0.001 0.000 0.288 51 I CA 0.000 61.307 61.300 0.011 0.000 1.566 51 I CB 0.000 38.044 38.000 0.073 0.000 1.214 51 I HN 0.000 nan 8.210 nan 0.000 0.494