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 1n13_1_C DATA FIRST_RESID 5 DATA SEQUENCE INPLHAYFKL PNTVSLVAGS SEGETPLNAF DGALLNAGIG NVNLIRIS 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 5 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 176.118 176.117 0.001 0.000 1.063 5 I CA 0.000 61.301 61.300 0.001 0.000 1.566 5 I CB 0.000 38.001 38.000 0.002 0.000 1.214 6 N N 6.907 125.607 118.700 0.000 0.000 2.440 6 N HA 0.220 4.971 4.740 0.018 0.000 0.265 6 N C -2.326 173.185 175.510 0.002 0.000 1.239 6 N CA -0.885 52.165 53.050 0.001 0.000 0.909 6 N CB 0.908 39.396 38.487 0.001 0.000 1.066 6 N HN 0.261 nan 8.380 nan 0.000 0.474 7 P HA 0.138 nan 4.420 nan 0.000 0.267 7 P C -0.601 176.709 177.300 0.017 0.000 1.205 7 P CA 0.167 63.275 63.100 0.013 0.000 0.765 7 P CB 0.785 32.492 31.700 0.011 0.000 0.828 8 L N 2.355 123.588 121.223 0.016 0.000 2.313 8 L HA 0.417 4.768 4.340 0.018 0.000 0.268 8 L C 0.643 177.574 176.870 0.101 0.000 1.010 8 L CA -0.972 53.861 54.840 -0.013 0.000 0.814 8 L CB 0.707 42.684 42.059 -0.137 0.000 1.304 8 L HN 0.612 nan 8.230 nan 0.000 0.441 9 H N -0.090 119.087 119.070 0.179 0.000 2.820 9 H HA -0.233 4.333 4.556 0.018 0.000 0.295 9 H C 1.322 176.784 175.328 0.225 0.000 1.187 9 H CA 0.175 56.408 56.048 0.309 0.000 1.144 9 H CB -0.611 29.351 29.762 0.334 0.000 1.354 9 H HN 0.795 nan 8.280 nan 0.000 0.395 10 A N -0.185 122.763 122.820 0.213 0.000 1.933 10 A HA -0.201 4.130 4.320 0.018 0.000 0.218 10 A C 1.651 179.197 177.584 -0.064 0.000 1.175 10 A CA 1.683 53.743 52.037 0.039 0.000 0.628 10 A CB -0.500 18.456 19.000 -0.074 0.000 0.814 10 A HN 0.583 nan 8.150 nan 0.000 0.444 11 Y N -1.979 118.269 120.300 -0.088 0.000 2.574 11 Y HA -0.065 4.495 4.550 0.016 0.000 0.294 11 Y C 1.427 177.156 175.900 -0.285 0.000 1.142 11 Y CA 0.772 58.737 58.100 -0.225 0.000 1.314 11 Y CB -0.207 38.045 38.460 -0.346 0.000 0.991 11 Y HN 0.354 nan 8.280 nan 0.000 0.555 12 F N -0.361 119.674 119.950 0.142 0.000 2.776 12 F HA 0.111 4.648 4.527 0.017 0.000 0.300 12 F C 1.105 176.923 175.800 0.030 0.000 1.116 12 F CA -0.013 58.023 58.000 0.061 0.000 1.375 12 F CB -0.178 38.820 39.000 -0.004 0.000 1.109 12 F HN -0.188 nan 8.300 nan 0.000 0.585 13 K N -0.319 120.173 120.400 0.154 0.000 2.632 13 K HA 0.432 4.763 4.320 0.018 0.000 0.267 13 K C -0.707 175.912 176.600 0.033 0.000 1.028 13 K CA -1.160 55.178 56.287 0.085 0.000 1.045 13 K CB 0.417 32.954 32.500 0.061 0.000 1.400 13 K HN -0.281 nan 8.250 nan 0.000 0.522 14 L N 2.115 123.346 121.223 0.014 0.000 2.426 14 L HA 0.206 4.556 4.340 0.018 0.000 0.271 14 L C -2.088 174.762 176.870 -0.032 0.000 1.169 14 L CA -1.392 53.447 54.840 -0.002 0.000 0.836 14 L CB -0.485 41.575 42.059 0.001 0.000 1.112 14 L HN 0.406 nan 8.230 nan 0.000 0.465 15 P HA 0.128 nan 4.420 nan 0.000 0.267 15 P C -0.474 176.794 177.300 -0.052 0.000 1.200 15 P CA 0.099 63.165 63.100 -0.057 0.000 0.772 15 P CB 0.395 32.076 31.700 -0.033 0.000 0.855 16 N N -1.056 117.602 118.700 -0.070 0.000 2.197 16 N HA 0.090 4.841 4.740 0.018 0.000 0.228 16 N C -0.612 174.872 175.510 -0.045 0.000 1.212 16 N CA -0.312 52.706 53.050 -0.053 0.000 0.883 16 N CB 0.001 38.451 38.487 -0.061 0.000 1.107 16 N HN 0.379 nan 8.380 nan 0.000 0.519 17 T N -2.858 111.670 114.554 -0.043 0.000 2.900 17 T HA 0.733 5.094 4.350 0.018 0.000 0.303 17 T C -1.151 173.536 174.700 -0.022 0.000 1.142 17 T CA -0.724 61.357 62.100 -0.031 0.000 1.007 17 T CB 1.916 70.764 68.868 -0.033 0.000 1.156 17 T HN -0.159 nan 8.240 nan 0.000 0.490 18 V N 1.651 121.556 119.914 -0.015 0.000 2.709 18 V HA 0.740 4.870 4.120 0.018 0.000 0.308 18 V C -0.508 175.581 176.094 -0.008 0.000 1.062 18 V CA -0.747 61.547 62.300 -0.010 0.000 0.901 18 V CB 2.307 34.126 31.823 -0.007 0.000 1.003 18 V HN 1.139 nan 8.190 nan 0.000 0.425 19 S N 4.889 120.585 115.700 -0.007 0.000 2.532 19 S HA 0.687 5.168 4.470 0.018 0.000 0.299 19 S C -0.745 173.851 174.600 -0.006 0.000 1.105 19 S CA -0.572 57.624 58.200 -0.007 0.000 1.018 19 S CB 1.454 64.650 63.200 -0.007 0.000 1.021 19 S HN 0.532 nan 8.310 nan 0.000 0.483 20 L N 3.778 124.997 121.223 -0.007 0.000 2.264 20 L HA 0.688 5.039 4.340 0.018 0.000 0.289 20 L C -0.146 176.718 176.870 -0.010 0.000 1.044 20 L CA -0.735 54.101 54.840 -0.007 0.000 0.807 20 L CB 0.917 42.973 42.059 -0.005 0.000 1.192 20 L HN 0.491 nan 8.230 nan 0.000 0.425 21 V N 0.642 120.548 119.914 -0.013 0.000 3.040 21 V HA 1.054 5.185 4.120 0.018 0.000 0.312 21 V C -0.525 175.554 176.094 -0.024 0.000 1.115 21 V CA -0.614 61.674 62.300 -0.020 0.000 0.998 21 V CB 1.893 33.701 31.823 -0.026 0.000 1.042 21 V HN 0.858 nan 8.190 nan 0.000 0.433 22 A N 0.618 123.421 122.820 -0.028 0.000 2.605 22 A HA 1.048 5.378 4.320 0.018 0.000 0.294 22 A C -0.269 177.292 177.584 -0.038 0.000 1.062 22 A CA -0.042 51.977 52.037 -0.031 0.000 0.682 22 A CB 1.468 20.457 19.000 -0.019 0.000 1.278 22 A HN 2.508 nan 8.150 nan 0.000 0.410 23 G N -0.501 108.272 108.800 -0.046 0.000 2.559 23 G HA2 0.821 4.792 3.960 0.018 0.000 0.291 23 G HA3 0.821 4.792 3.960 0.018 0.000 0.291 23 G C -0.778 174.094 174.900 -0.046 0.000 1.424 23 G CA 0.367 45.439 45.100 -0.047 0.000 0.786 23 G HN 2.130 nan 8.290 nan 0.000 0.485 24 S N -1.611 114.066 115.700 -0.038 0.000 2.607 24 S HA 0.910 5.391 4.470 0.018 0.000 0.273 24 S C -0.768 173.817 174.600 -0.025 0.000 1.148 24 S CA -0.057 58.127 58.200 -0.027 0.000 0.833 24 S CB 1.880 65.073 63.200 -0.012 0.000 1.130 24 S HN 2.077 nan 8.310 nan 0.000 0.470 25 S N -0.013 115.678 115.700 -0.014 0.000 2.578 25 S HA 0.465 4.946 4.470 0.018 0.000 0.272 25 S C -1.883 172.720 174.600 0.005 0.000 1.145 25 S CA -0.609 57.586 58.200 -0.009 0.000 0.835 25 S CB 1.467 64.657 63.200 -0.018 0.000 1.104 25 S HN 0.750 nan 8.310 nan 0.000 0.458 26 E N 0.471 120.675 120.200 0.006 0.000 2.280 26 E HA 0.695 5.056 4.350 0.018 0.000 0.261 26 E C 0.211 176.821 176.600 0.017 0.000 1.088 26 E CA -0.341 56.066 56.400 0.012 0.000 0.915 26 E CB 1.501 31.206 29.700 0.009 0.000 1.141 26 E HN 0.888 nan 8.360 nan 0.000 0.433 27 G N 0.098 108.911 108.800 0.021 0.000 2.667 27 G HA2 0.164 4.135 3.960 0.018 0.000 0.294 27 G HA3 0.164 4.135 3.960 0.018 0.000 0.294 27 G C -0.124 174.790 174.900 0.022 0.000 1.467 27 G CA -0.525 44.590 45.100 0.025 0.000 0.852 27 G HN 0.376 nan 8.290 nan 0.000 0.521 28 E N -0.759 119.454 120.200 0.020 0.000 2.274 28 E HA 0.043 4.404 4.350 0.018 0.000 0.194 28 E C 1.240 177.851 176.600 0.018 0.000 0.996 28 E CA 1.368 57.778 56.400 0.016 0.000 0.840 28 E CB 0.217 29.925 29.700 0.014 0.000 0.772 28 E HN 0.629 nan 8.360 nan 0.000 0.491 29 T N -4.181 110.388 114.554 0.024 0.000 2.864 29 T HA 0.248 4.608 4.350 0.018 0.000 0.299 29 T C -2.541 172.180 174.700 0.035 0.000 1.166 29 T CA -1.969 60.145 62.100 0.023 0.000 1.007 29 T CB 1.935 70.815 68.868 0.020 0.000 1.219 29 T HN -0.375 nan 8.240 nan 0.000 0.506 30 P HA -0.050 nan 4.420 nan 0.000 0.215 30 P C 1.635 178.979 177.300 0.072 0.000 1.157 30 P CA 0.414 63.537 63.100 0.040 0.000 0.874 30 P CB 0.026 31.732 31.700 0.009 0.000 0.790 31 L N -0.547 120.706 121.223 0.050 0.000 2.093 31 L HA -0.122 4.229 4.340 0.018 0.000 0.208 31 L C 1.625 178.579 176.870 0.139 0.000 1.085 31 L CA 1.926 56.817 54.840 0.085 0.000 0.755 31 L CB -1.489 40.592 42.059 0.036 0.000 0.904 31 L HN -0.085 nan 8.230 nan 0.000 0.435 32 N N -0.938 117.815 118.700 0.087 0.000 2.270 32 N HA -0.086 4.665 4.740 0.018 0.000 0.181 32 N C 1.815 177.370 175.510 0.076 0.000 1.016 32 N CA 1.019 54.112 53.050 0.072 0.000 0.870 32 N CB -0.188 38.325 38.487 0.043 0.000 0.979 32 N HN 0.458 nan 8.380 nan 0.000 0.431 33 A N 0.375 123.248 122.820 0.088 0.000 1.929 33 A HA -0.098 4.232 4.320 0.018 0.000 0.216 33 A C 1.917 179.564 177.584 0.104 0.000 1.176 33 A CA 0.785 52.869 52.037 0.077 0.000 0.628 33 A CB -0.775 18.270 19.000 0.074 0.000 0.816 33 A HN 0.361 nan 8.150 nan 0.000 0.444 34 F N 1.241 121.191 119.950 0.001 0.000 2.102 34 F HA -0.181 4.348 4.527 0.003 0.000 0.298 34 F C 1.902 177.703 175.800 0.001 0.000 1.105 34 F CA 2.139 60.140 58.000 0.001 0.000 1.239 34 F CB -0.344 38.656 39.000 0.001 0.000 0.991 34 F HN 0.341 nan 8.300 nan 0.000 0.474 35 D N -0.198 120.257 120.400 0.092 0.000 2.123 35 D HA -0.146 4.504 4.640 0.018 0.000 0.196 35 D C 2.465 178.719 176.300 -0.076 0.000 0.992 35 D CA 1.710 55.704 54.000 -0.009 0.000 0.833 35 D CB -0.902 39.937 40.800 0.064 0.000 0.954 35 D HN 0.357 nan 8.370 nan 0.000 0.455 36 G N -0.046 108.732 108.800 -0.037 0.000 2.422 36 G HA2 -0.169 3.801 3.960 0.018 0.000 0.218 36 G HA3 -0.169 3.801 3.960 0.018 0.000 0.218 36 G C 1.705 176.557 174.900 -0.080 0.000 1.146 36 G CA 1.198 46.272 45.100 -0.043 0.000 0.769 36 G HN 0.443 nan 8.290 nan 0.000 0.547 37 A N 0.294 123.042 122.820 -0.119 0.000 1.898 37 A HA 0.127 4.457 4.320 0.018 0.000 0.216 37 A C 2.345 179.812 177.584 -0.193 0.000 1.181 37 A CA 1.316 53.266 52.037 -0.145 0.000 0.620 37 A CB -0.360 18.544 19.000 -0.160 0.000 0.819 37 A HN 0.285 nan 8.150 nan 0.000 0.442 38 L N -0.395 120.651 121.223 -0.295 0.000 2.046 38 L HA -0.129 4.221 4.340 0.018 0.000 0.208 38 L C 2.489 179.275 176.870 -0.141 0.000 1.077 38 L CA 1.395 56.079 54.840 -0.261 0.000 0.747 38 L CB -0.712 41.151 42.059 -0.326 0.000 0.896 38 L HN 0.359 nan 8.230 nan 0.000 0.432 39 L N -0.710 120.447 121.223 -0.111 0.000 2.046 39 L HA -0.253 4.098 4.340 0.018 0.000 0.208 39 L C 2.406 179.242 176.870 -0.058 0.000 1.077 39 L CA 1.496 56.296 54.840 -0.067 0.000 0.747 39 L CB -0.625 41.404 42.059 -0.049 0.000 0.896 39 L HN 0.476 nan 8.230 nan 0.000 0.432 40 N N 0.171 118.833 118.700 -0.063 0.000 2.309 40 N HA -0.155 4.596 4.740 0.018 0.000 0.182 40 N C 1.664 177.144 175.510 -0.049 0.000 1.018 40 N CA 1.173 54.193 53.050 -0.049 0.000 0.876 40 N CB 0.213 38.672 38.487 -0.047 0.000 0.972 40 N HN 0.330 nan 8.380 nan 0.000 0.434 41 A N -0.204 122.577 122.820 -0.065 0.000 2.123 41 A HA 0.291 4.622 4.320 0.018 0.000 0.214 41 A C 1.514 179.071 177.584 -0.046 0.000 1.152 41 A CA 1.132 53.134 52.037 -0.058 0.000 0.728 41 A CB -0.188 18.767 19.000 -0.076 0.000 0.814 41 A HN 0.439 nan 8.150 nan 0.000 0.464 42 G N -1.220 107.552 108.800 -0.047 0.000 2.179 42 G HA2 -0.178 3.793 3.960 0.018 0.000 0.220 42 G HA3 -0.178 3.793 3.960 0.018 0.000 0.220 42 G C 0.338 175.217 174.900 -0.035 0.000 0.990 42 G CA 0.193 45.272 45.100 -0.035 0.000 0.646 42 G HN 0.546 nan 8.290 nan 0.000 0.517 43 I N 1.567 122.108 120.570 -0.049 0.000 3.424 43 I HA 0.311 4.492 4.170 0.018 0.000 0.339 43 I C 1.853 177.937 176.117 -0.055 0.000 1.549 43 I CA 0.411 61.685 61.300 -0.044 0.000 1.049 43 I CB 0.394 38.369 38.000 -0.042 0.000 1.439 43 I HN 0.136 nan 8.210 nan 0.000 0.500 44 G N 0.986 109.754 108.800 -0.054 0.000 2.623 44 G HA2 -0.076 3.894 3.960 0.018 0.000 0.214 44 G HA3 -0.076 3.894 3.960 0.018 0.000 0.214 44 G C 0.920 175.805 174.900 -0.025 0.000 1.138 44 G CA 0.226 45.294 45.100 -0.053 0.000 0.794 44 G HN 0.288 nan 8.290 nan 0.000 0.535 45 N N 0.314 119.004 118.700 -0.017 0.000 2.273 45 N HA 0.175 4.926 4.740 0.018 0.000 0.231 45 N C -0.059 175.450 175.510 -0.002 0.000 1.134 45 N CA 0.051 53.097 53.050 -0.007 0.000 0.856 45 N CB 1.548 40.030 38.487 -0.008 0.000 1.068 45 N HN 0.301 nan 8.380 nan 0.000 0.510 46 V N -2.597 117.317 119.914 0.000 0.000 3.074 46 V HA 0.570 4.700 4.120 0.018 0.000 0.314 46 V C -0.293 175.811 176.094 0.017 0.000 1.117 46 V CA -1.191 61.113 62.300 0.007 0.000 1.014 46 V CB 2.195 34.022 31.823 0.006 0.000 1.057 46 V HN -0.112 nan 8.190 nan 0.000 0.438 47 N N 2.151 120.864 118.700 0.022 0.000 2.444 47 N HA 0.475 5.226 4.740 0.018 0.000 0.271 47 N C -0.827 174.706 175.510 0.038 0.000 1.069 47 N CA -0.174 52.896 53.050 0.033 0.000 0.965 47 N CB 1.575 40.079 38.487 0.028 0.000 1.092 47 N HN 0.652 nan 8.380 nan 0.000 0.476 48 L N 3.451 124.707 121.223 0.056 0.000 2.265 48 L HA 0.393 4.744 4.340 0.018 0.000 0.288 48 L C 0.106 177.010 176.870 0.056 0.000 1.058 48 L CA -0.520 54.355 54.840 0.060 0.000 0.809 48 L CB 0.915 43.028 42.059 0.090 0.000 1.179 48 L HN 0.263 nan 8.230 nan 0.000 0.429 49 I N 4.364 124.960 120.570 0.043 0.000 2.337 49 I HA 0.242 4.423 4.170 0.018 0.000 0.285 49 I C 0.499 176.637 176.117 0.036 0.000 1.041 49 I CA -0.346 60.976 61.300 0.036 0.000 1.199 49 I CB 1.026 39.044 38.000 0.030 0.000 1.370 49 I HN 0.650 nan 8.210 nan 0.000 0.470 50 R N 7.187 127.710 120.500 0.038 0.000 2.458 50 R HA 0.238 4.589 4.340 0.018 0.000 0.303 50 R C -0.153 176.162 176.300 0.026 0.000 1.013 50 R CA -0.044 56.077 56.100 0.036 0.000 1.026 50 R CB 0.324 30.645 30.300 0.035 0.000 0.948 50 R HN 0.640 nan 8.270 nan 0.000 0.417 51 I N 1.643 122.228 120.570 0.025 0.000 2.437 51 I HA 0.472 4.653 4.170 0.018 0.000 0.298 51 I C -0.227 175.900 176.117 0.017 0.000 0.984 51 I CA -0.659 60.652 61.300 0.019 0.000 1.214 51 I CB 2.014 40.024 38.000 0.017 0.000 1.365 51 I HN 0.587 nan 8.210 nan 0.000 0.469 52 S N 0.000 115.708 115.700 0.013 0.000 2.498 52 S HA 0.000 4.481 4.470 0.018 0.000 0.327 52 S CA 0.000 58.207 58.200 0.012 0.000 1.107 52 S CB 0.000 63.206 63.200 0.010 0.000 0.593 52 S HN 0.000 nan 8.310 nan 0.000 0.517