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 1ab1_1_A DATA FIRST_RESID 1 DATA SEQUENCE TTccPSIVAR SNFNVcRLPG TSEAIcATYT GcIIIPGATc PGDYAN 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 T HA 0.000 4.338 4.350 -0.020 0.000 0.228 1 T C 0.000 174.661 174.700 -0.065 0.000 1.109 1 T CA 0.000 62.081 62.100 -0.032 0.000 1.349 1 T CB 0.000 68.848 68.868 -0.034 0.000 0.612 2 T N 6.549 121.044 114.554 -0.099 0.000 2.761 2 T HA 0.467 4.901 4.350 -0.197 -0.202 0.296 2 T C -0.099 174.480 174.700 -0.202 0.000 0.934 2 T CA 0.995 62.962 62.100 -0.221 0.000 1.091 2 T CB 0.249 68.872 68.868 -0.408 0.000 0.896 2 T HN 0.217 8.408 8.240 -0.082 0.000 0.515 3 c N 6.253 124.730 118.600 -0.205 0.000 2.547 3 c HA 0.437 4.962 4.570 -0.075 0.000 0.313 3 c C -1.316 172.754 174.090 -0.034 0.000 1.191 3 c CA -0.928 55.346 56.329 -0.091 0.000 1.474 3 c CB 2.493 44.976 42.510 -0.045 0.000 2.081 3 c HN 0.467 8.548 8.230 -0.248 0.000 0.476 4 c N 2.483 121.106 118.600 0.037 0.000 2.561 4 c HA 0.470 5.111 4.570 0.118 0.000 0.319 4 c C -1.447 172.694 174.090 0.086 0.000 1.198 4 c CA -1.661 54.709 56.329 0.069 0.000 1.665 4 c CB 2.644 45.130 42.510 -0.040 0.000 2.258 4 c HN 0.622 8.771 8.230 0.007 0.085 0.493 5 P HA 0.005 4.318 4.420 -0.426 -0.149 0.225 5 P C -0.791 176.418 177.300 -0.152 0.000 1.156 5 P CA 0.988 63.938 63.100 -0.250 0.000 0.787 5 P CB 0.641 32.149 31.700 -0.321 0.000 0.802 6 S N -4.996 110.660 115.700 -0.073 0.000 2.656 6 S HA 0.278 4.863 4.470 -0.060 -0.151 0.273 6 S C -0.327 174.258 174.600 -0.025 0.000 1.168 6 S CA -1.549 56.619 58.200 -0.054 0.000 0.817 6 S CB 2.819 65.987 63.200 -0.053 0.000 1.146 6 S HN -0.657 7.602 8.310 -0.045 0.024 0.475 7 I N 0.892 121.451 120.570 -0.019 0.000 2.142 7 I HA -0.344 3.825 4.170 -0.002 0.000 0.240 7 I C 0.574 176.695 176.117 0.007 0.000 1.078 7 I CA 3.666 64.964 61.300 -0.004 0.000 1.343 7 I CB 0.034 38.031 38.000 -0.005 0.000 1.046 7 I HN 0.559 8.754 8.210 -0.024 0.000 0.405 8 V N -0.904 119.010 119.914 0.000 0.000 2.626 8 V HA -0.364 3.764 4.120 0.014 0.000 0.252 8 V C 1.232 177.337 176.094 0.018 0.000 1.067 8 V CA 2.611 64.914 62.300 0.006 0.000 1.081 8 V CB -1.396 30.424 31.823 -0.005 0.000 0.686 8 V HN -0.283 7.903 8.190 -0.007 0.000 0.468 9 A N 0.665 123.493 122.820 0.013 0.000 1.902 9 A HA -0.348 3.990 4.320 0.029 0.000 0.217 9 A C 1.708 179.345 177.584 0.088 0.000 1.181 9 A CA 3.395 55.454 52.037 0.036 0.000 0.623 9 A CB -0.646 18.367 19.000 0.023 0.000 0.818 9 A HN -0.451 7.667 8.150 0.002 0.033 0.443 10 R N -1.043 119.493 120.500 0.060 0.000 2.073 10 R HA -0.266 4.128 4.340 0.090 0.000 0.234 10 R C 2.126 178.510 176.300 0.140 0.000 1.134 10 R CA 2.417 58.568 56.100 0.085 0.000 0.952 10 R CB -0.478 29.840 30.300 0.031 0.000 0.850 10 R HN -0.407 7.780 8.270 0.033 0.104 0.433 11 S N 0.367 116.120 115.700 0.089 0.000 2.370 11 S HA -0.292 4.228 4.470 0.084 0.000 0.226 11 S C 2.470 177.130 174.600 0.100 0.000 1.033 11 S CA 3.798 62.048 58.200 0.082 0.000 1.011 11 S CB -0.801 62.428 63.200 0.049 0.000 0.852 11 S HN 0.067 8.413 8.310 0.061 0.000 0.457 12 N N 1.726 120.484 118.700 0.097 0.000 2.166 12 N HA -0.232 4.553 4.740 0.076 0.000 0.186 12 N C 1.589 177.191 175.510 0.153 0.000 1.019 12 N CA 2.603 55.710 53.050 0.095 0.000 0.856 12 N CB -0.478 38.031 38.487 0.036 0.000 0.993 12 N HN -0.045 8.382 8.380 0.079 0.000 0.426 13 F N 2.948 122.927 119.950 0.048 0.000 2.065 13 F HA -0.443 4.138 4.527 0.089 0.000 0.298 13 F C 1.200 177.036 175.800 0.059 0.000 1.112 13 F CA 4.033 62.072 58.000 0.065 0.000 1.212 13 F CB 0.203 39.234 39.000 0.052 0.000 0.975 13 F HN 0.308 8.729 8.300 0.314 0.068 0.476 14 N N -1.733 117.108 118.700 0.235 0.000 2.223 14 N HA -0.285 4.529 4.740 0.123 0.000 0.185 14 N C 2.363 177.885 175.510 0.019 0.000 1.016 14 N CA 3.091 56.211 53.050 0.116 0.000 0.863 14 N CB -0.610 37.960 38.487 0.138 0.000 0.983 14 N HN -0.114 8.477 8.380 0.352 0.000 0.429 15 V N 0.495 120.427 119.914 0.031 0.000 2.307 15 V HA -0.302 3.824 4.120 0.010 0.000 0.245 15 V C 2.278 178.358 176.094 -0.023 0.000 1.045 15 V CA 3.209 65.518 62.300 0.014 0.000 1.024 15 V CB -0.532 31.315 31.823 0.040 0.000 0.651 15 V HN -0.509 7.597 8.190 0.060 0.120 0.449 16 c N 0.988 119.567 118.600 -0.034 0.000 2.403 16 c HA -0.434 4.105 4.570 -0.051 0.000 0.277 16 c C 1.644 175.628 174.090 -0.177 0.000 1.248 16 c CA 2.575 58.850 56.329 -0.090 0.000 1.762 16 c CB -1.987 40.488 42.510 -0.059 0.000 2.014 16 c HN -0.085 8.138 8.230 -0.011 0.000 0.486 17 R N -2.367 117.990 120.500 -0.239 0.000 2.189 17 R HA -0.154 4.044 4.340 -0.236 0.000 0.218 17 R C 2.998 179.236 176.300 -0.104 0.000 1.074 17 R CA 1.259 57.232 56.100 -0.212 0.000 0.991 17 R CB -0.928 29.234 30.300 -0.231 0.000 0.883 17 R HN -0.167 7.933 8.270 -0.283 0.001 0.457 18 L N 0.526 121.707 121.223 -0.071 0.000 2.042 18 L HA -0.221 4.101 4.340 -0.030 0.000 0.210 18 L C -0.335 176.511 176.870 -0.040 0.000 1.076 18 L CA 3.358 58.174 54.840 -0.039 0.000 0.749 18 L CB -2.157 39.889 42.059 -0.023 0.000 0.893 18 L HN -0.564 7.500 8.230 -0.070 0.123 0.432 19 P HA -0.013 4.386 4.420 -0.035 0.000 0.241 19 P C -0.302 176.969 177.300 -0.047 0.000 1.191 19 P CA 0.114 63.187 63.100 -0.045 0.000 0.771 19 P CB 0.462 32.131 31.700 -0.051 0.000 0.929 20 G N -0.417 108.349 108.800 -0.057 0.000 2.163 20 G HA2 -0.310 3.655 3.960 -0.047 0.000 0.213 20 G HA3 -0.310 3.626 3.960 -0.040 0.000 0.213 20 G C -0.348 174.514 174.900 -0.064 0.000 0.991 20 G CA -0.274 44.795 45.100 -0.051 0.000 0.653 20 G HN 0.013 8.059 8.290 -0.063 0.206 0.518 21 T N 3.533 118.033 114.554 -0.090 0.000 2.923 21 T HA -0.166 4.132 4.350 -0.086 0.000 0.304 21 T C -0.123 174.519 174.700 -0.098 0.000 1.044 21 T CA 1.534 63.573 62.100 -0.102 0.000 1.141 21 T CB 0.459 69.242 68.868 -0.141 0.000 1.023 21 T HN -0.329 7.855 8.240 -0.094 0.000 0.533 22 S N 5.850 121.511 115.700 -0.065 0.000 2.573 22 S HA -0.054 4.402 4.470 -0.024 0.000 0.277 22 S C 1.557 176.134 174.600 -0.038 0.000 1.346 22 S CA 0.536 58.715 58.200 -0.036 0.000 1.034 22 S CB 1.263 64.455 63.200 -0.014 0.000 0.879 22 S HN 0.151 8.424 8.310 -0.062 0.000 0.528 23 E N 4.441 124.653 120.200 0.020 0.000 2.130 23 E HA -0.438 3.955 4.350 0.072 0.000 0.196 23 E C 1.835 178.534 176.600 0.165 0.000 0.998 23 E CA 3.562 60.044 56.400 0.136 0.000 0.806 23 E CB -0.268 29.581 29.700 0.248 0.000 0.738 23 E HN 0.656 9.037 8.360 0.034 0.000 0.459 24 A N -0.526 122.351 122.820 0.094 0.000 1.902 24 A HA -0.204 4.180 4.320 0.106 0.000 0.217 24 A C 2.121 179.754 177.584 0.083 0.000 1.181 24 A CA 3.034 55.123 52.037 0.086 0.000 0.623 24 A CB -0.871 18.158 19.000 0.048 0.000 0.818 24 A HN -0.490 7.703 8.150 0.072 0.000 0.443 25 I N -1.727 118.868 120.570 0.042 0.000 2.252 25 I HA -0.312 3.883 4.170 0.040 0.000 0.245 25 I C 2.048 178.207 176.117 0.069 0.000 1.102 25 I CA 2.310 63.627 61.300 0.027 0.000 1.385 25 I CB -1.201 36.779 38.000 -0.033 0.000 1.064 25 I HN -0.619 7.604 8.210 0.021 0.000 0.414 26 c N -1.152 117.463 118.600 0.025 0.000 2.435 26 c HA -0.239 4.378 4.570 0.079 0.000 0.279 26 c C 2.365 176.642 174.090 0.312 0.000 1.321 26 c CA 3.088 59.432 56.329 0.025 0.000 1.752 26 c CB -2.356 39.833 42.510 -0.535 0.000 1.959 26 c HN -0.230 7.983 8.230 -0.029 0.000 0.500 27 A N 0.636 123.684 122.820 0.378 0.000 1.858 27 A HA -0.270 4.290 4.320 0.400 0.000 0.216 27 A C 1.695 179.408 177.584 0.215 0.000 1.190 27 A CA 3.414 55.648 52.037 0.328 0.000 0.617 27 A CB -0.470 18.659 19.000 0.215 0.000 0.827 27 A HN 0.490 8.846 8.150 0.343 0.000 0.443 28 T N -1.536 113.122 114.554 0.173 0.000 2.962 28 T HA -0.281 4.141 4.350 0.121 0.000 0.270 28 T C 1.212 176.027 174.700 0.192 0.000 1.088 28 T CA 2.788 64.976 62.100 0.146 0.000 1.127 28 T CB -0.271 68.663 68.868 0.110 0.000 0.883 28 T HN -0.514 7.824 8.240 0.163 0.000 0.493 29 Y N 2.983 123.325 120.300 0.070 0.000 2.263 29 Y HA -0.154 4.421 4.550 0.041 0.000 0.292 29 Y C 0.823 176.768 175.900 0.074 0.000 1.130 29 Y CA 2.070 60.203 58.100 0.054 0.000 1.179 29 Y CB 0.727 39.203 38.460 0.028 0.000 0.998 29 Y HN -0.311 8.006 8.280 0.311 0.150 0.532 30 T N -5.979 108.625 114.554 0.083 0.000 2.990 30 T HA 0.130 4.394 4.350 -0.143 0.000 0.250 30 T C 1.145 175.875 174.700 0.049 0.000 1.041 30 T CA -0.260 61.846 62.100 0.011 0.000 1.010 30 T CB 2.042 71.013 68.868 0.171 0.000 1.003 30 T HN -0.468 7.904 8.240 0.220 0.000 0.499 31 G N 0.852 109.712 108.800 0.099 0.000 2.195 31 G HA2 -0.345 3.687 3.960 0.120 0.000 0.246 31 G HA3 -0.345 3.670 3.960 0.092 0.000 0.246 31 G C 0.371 175.378 174.900 0.177 0.000 0.984 31 G CA 0.037 45.209 45.100 0.120 0.000 0.633 31 G HN -0.137 8.233 8.290 0.133 0.000 0.525 32 c N 0.326 119.011 118.600 0.141 0.000 2.705 32 c HA 0.088 4.815 4.570 0.107 -0.093 0.365 32 c C -0.258 173.830 174.090 -0.002 0.000 1.353 32 c CA 1.712 58.073 56.329 0.053 0.000 2.339 32 c CB 0.563 42.971 42.510 -0.170 0.000 2.576 32 c HN -0.640 7.630 8.230 0.167 0.060 0.716 33 I N -5.234 115.251 120.570 -0.142 0.000 2.934 33 I HA 0.595 4.698 4.170 -0.113 0.000 0.306 33 I C -1.990 174.025 176.117 -0.169 0.000 1.110 33 I CA -2.137 59.049 61.300 -0.190 0.000 1.019 33 I CB 3.468 41.217 38.000 -0.420 0.000 1.227 33 I HN 0.641 8.743 8.210 -0.180 0.000 0.434 34 I N 1.968 122.473 120.570 -0.107 0.000 2.378 34 I HA 0.732 5.031 4.170 -0.082 -0.177 0.291 34 I C -0.019 176.049 176.117 -0.083 0.000 0.992 34 I CA -2.165 59.092 61.300 -0.071 0.000 1.154 34 I CB 0.821 38.816 38.000 -0.009 0.000 1.315 34 I HN 0.109 8.268 8.210 -0.084 0.000 0.448 35 I N 4.134 124.657 120.570 -0.079 0.000 2.846 35 I HA 0.582 4.711 4.170 -0.068 0.000 0.307 35 I C -1.375 174.717 176.117 -0.041 0.000 1.053 35 I CA -3.814 57.445 61.300 -0.068 0.000 1.050 35 I CB 1.363 39.314 38.000 -0.081 0.000 1.239 35 I HN 0.477 8.645 8.210 -0.071 0.000 0.439 36 P HA -0.020 4.390 4.420 -0.017 0.000 0.224 36 P C -0.269 177.020 177.300 -0.018 0.000 1.157 36 P CA 0.991 64.079 63.100 -0.020 0.000 0.799 36 P CB 0.311 32.001 31.700 -0.017 0.000 0.809 37 G N -0.386 108.400 108.800 -0.023 0.000 2.510 37 G HA2 0.062 4.014 3.960 -0.014 0.000 0.280 37 G HA3 0.062 4.011 3.960 -0.018 0.000 0.280 37 G C -1.437 173.451 174.900 -0.020 0.000 1.386 37 G CA -1.188 43.901 45.100 -0.018 0.000 1.047 37 G HN -0.495 7.740 8.290 -0.029 0.038 0.527 38 A N -3.340 119.471 122.820 -0.015 0.000 2.508 38 A HA 0.288 4.598 4.320 -0.017 0.000 0.257 38 A C -0.544 177.032 177.584 -0.014 0.000 1.226 38 A CA 0.178 52.206 52.037 -0.015 0.000 0.947 38 A CB 1.216 20.211 19.000 -0.009 0.000 1.079 38 A HN 0.105 8.247 8.150 -0.012 0.000 0.531 39 T N 1.809 116.355 114.554 -0.014 0.000 2.947 39 T HA 0.159 4.505 4.350 -0.006 0.000 0.337 39 T C -0.517 174.178 174.700 -0.008 0.000 1.139 39 T CA -0.663 61.432 62.100 -0.008 0.000 0.992 39 T CB -0.360 68.505 68.868 -0.005 0.000 1.043 39 T HN -0.429 7.802 8.240 -0.015 0.000 0.498 40 c N 7.389 125.987 118.600 -0.004 0.000 2.644 40 c HA 0.051 4.618 4.570 -0.005 0.000 0.417 40 c C -0.928 173.181 174.090 0.032 0.000 1.304 40 c CA -1.822 54.512 56.329 0.008 0.000 2.035 40 c CB -1.494 41.026 42.510 0.016 0.000 2.673 40 c HN 0.299 8.526 8.230 -0.005 0.000 0.602 41 P HA 0.104 4.552 4.420 0.046 0.000 0.276 41 P C 0.413 177.761 177.300 0.080 0.000 1.261 41 P CA -0.659 62.485 63.100 0.073 0.000 0.800 41 P CB 1.005 32.763 31.700 0.096 0.000 1.066 42 G N -1.217 107.613 108.800 0.049 0.000 2.470 42 G HA2 -0.278 3.691 3.960 0.015 0.000 0.220 42 G HA3 -0.278 3.689 3.960 0.011 0.000 0.220 42 G C 0.031 174.929 174.900 -0.004 0.000 1.121 42 G CA 1.471 46.583 45.100 0.019 0.000 0.766 42 G HN 0.322 8.636 8.290 0.040 0.000 0.553 43 D N -3.702 116.702 120.400 0.007 0.000 2.339 43 D HA -0.127 4.427 4.640 -0.144 0.000 0.217 43 D C -1.074 175.012 176.300 -0.357 0.000 1.050 43 D CA -0.172 53.752 54.000 -0.126 0.000 0.856 43 D CB -0.883 39.844 40.800 -0.121 0.000 0.922 43 D HN -0.017 8.337 8.370 0.069 0.058 0.518 44 Y N -1.269 119.013 120.300 -0.029 0.000 2.470 44 Y HA 0.181 4.806 4.550 -0.041 -0.100 0.352 44 Y C -1.100 174.774 175.900 -0.044 0.000 0.967 44 Y CA -0.843 57.232 58.100 -0.040 0.000 1.121 44 Y CB -0.066 38.366 38.460 -0.047 0.000 1.149 44 Y HN -0.484 7.713 8.280 0.146 0.171 0.641 45 A N -0.484 122.348 122.820 0.021 0.000 2.218 45 A HA 0.023 4.358 4.320 0.025 0.000 0.209 45 A C -0.393 177.192 177.584 0.001 0.000 1.168 45 A CA 0.387 52.430 52.037 0.011 0.000 0.804 45 A CB 0.598 19.590 19.000 -0.013 0.000 0.834 45 A HN 0.190 8.316 8.150 -0.039 0.000 0.482 46 N N 0.000 118.699 118.700 -0.002 0.000 1.763 46 N HA 0.000 4.734 4.740 -0.010 0.000 0.220 46 N CA 0.000 53.044 53.050 -0.011 0.000 0.885 46 N CB 0.000 38.476 38.487 -0.018 0.000 1.341 46 N HN 0.000 8.325 8.380 0.001 0.056 0.667