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 1mhm_1_B DATA FIRST_RESID 15 DATA SEQUENCE FEKRLEISFV EPGLFXXXXG KGLRSLSKAQ LDEILGPAEC TIVDNLSNDY DATA SEQUENCE VDSYVLSE 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 15 F HA 0.000 nan 4.527 nan 0.000 0.279 15 F C 0.000 175.803 175.800 0.004 0.000 0.967 15 F CA 0.000 58.002 58.000 0.003 0.000 1.383 15 F CB 0.000 39.002 39.000 0.003 0.000 1.145 16 E N 0.915 121.118 120.200 0.004 0.000 2.312 16 E HA 0.586 4.936 4.350 0.000 0.000 0.267 16 E C -1.372 175.231 176.600 0.005 0.000 0.894 16 E CA -1.002 55.402 56.400 0.006 0.000 0.773 16 E CB 2.910 32.614 29.700 0.007 0.000 1.241 16 E HN 0.455 nan 8.360 nan 0.000 0.432 17 K N 1.527 121.931 120.400 0.007 0.000 2.207 17 K HA 0.516 4.836 4.320 0.000 0.000 0.255 17 K C -0.544 176.061 176.600 0.008 0.000 0.941 17 K CA -0.729 55.562 56.287 0.006 0.000 0.825 17 K CB 2.262 34.766 32.500 0.006 0.000 1.119 17 K HN 0.270 nan 8.250 nan 0.000 0.430 18 R N 2.877 123.382 120.500 0.007 0.000 2.538 18 R HA 0.343 4.683 4.340 0.000 0.000 0.292 18 R C -1.923 174.381 176.300 0.007 0.000 1.008 18 R CA -0.807 55.298 56.100 0.009 0.000 0.896 18 R CB 1.015 31.319 30.300 0.008 0.000 1.187 18 R HN 0.464 nan 8.270 nan 0.000 0.440 19 L N 3.455 124.685 121.223 0.011 0.000 2.325 19 L HA 0.493 4.833 4.340 0.000 0.000 0.281 19 L C -1.107 175.769 176.870 0.011 0.000 1.004 19 L CA -0.094 54.751 54.840 0.008 0.000 0.823 19 L CB 1.703 43.769 42.059 0.013 0.000 1.236 19 L HN 0.739 nan 8.230 nan 0.000 0.415 20 E N 5.759 125.958 120.200 -0.002 0.000 2.199 20 E HA 0.584 4.934 4.350 0.000 0.000 0.265 20 E C -1.624 174.954 176.600 -0.036 0.000 0.882 20 E CA -0.548 55.850 56.400 -0.003 0.000 0.759 20 E CB 1.315 31.011 29.700 -0.005 0.000 1.148 20 E HN 0.703 nan 8.360 nan 0.000 0.412 21 I N 3.021 123.567 120.570 -0.039 0.000 2.499 21 I HA 0.267 4.437 4.170 0.000 0.000 0.288 21 I C -0.466 175.528 176.117 -0.205 0.000 1.048 21 I CA -0.718 60.485 61.300 -0.162 0.000 1.062 21 I CB 2.215 40.098 38.000 -0.195 0.000 1.238 21 I HN 0.392 nan 8.210 nan 0.000 0.426 22 S N 4.891 120.414 115.700 -0.295 0.000 2.549 22 S HA 0.723 5.193 4.470 0.000 0.000 0.297 22 S C -0.811 173.526 174.600 -0.437 0.000 1.115 22 S CA -0.384 57.702 58.200 -0.191 0.000 1.059 22 S CB 1.124 64.275 63.200 -0.081 0.000 1.046 22 S HN 0.268 nan 8.310 nan 0.000 0.506 23 F N 0.739 120.700 119.950 0.019 0.000 2.538 23 F HA 0.458 4.985 4.527 0.000 0.000 0.325 23 F C 0.063 175.875 175.800 0.020 0.000 1.066 23 F CA -1.039 56.971 58.000 0.018 0.000 0.946 23 F CB 0.952 39.964 39.000 0.019 0.000 1.199 23 F HN 0.153 nan 8.300 nan 0.000 0.473 24 V N 1.680 121.708 119.914 0.189 0.000 2.599 24 V HA -0.018 4.103 4.120 0.000 0.000 0.300 24 V C 0.000 176.167 176.094 0.120 0.000 1.034 24 V CA -0.283 62.087 62.300 0.117 0.000 1.115 24 V CB 0.165 32.044 31.823 0.095 0.000 0.934 24 V HN 0.650 nan 8.190 nan 0.000 0.485 25 E N 5.796 126.050 120.200 0.089 0.000 2.180 25 E HA 0.281 4.631 4.350 0.000 0.000 0.283 25 E C -2.169 174.467 176.600 0.061 0.000 1.061 25 E CA -1.507 54.937 56.400 0.074 0.000 0.861 25 E CB 0.389 30.126 29.700 0.061 0.000 1.056 25 E HN 0.589 nan 8.360 nan 0.000 0.407 26 P HA -0.052 nan 4.420 nan 0.000 0.261 26 P C 0.173 177.494 177.300 0.036 0.000 1.173 26 P CA 0.164 63.294 63.100 0.049 0.000 0.760 26 P CB 0.675 32.396 31.700 0.036 0.000 0.783 27 G N 1.380 110.211 108.800 0.052 0.000 2.504 27 G HA2 0.155 4.115 3.960 0.000 0.000 0.257 27 G HA3 0.155 4.115 3.960 0.000 0.000 0.257 27 G C 0.869 175.725 174.900 -0.074 0.000 1.451 27 G CA -0.704 44.408 45.100 0.019 0.000 1.059 27 G HN 0.455 nan 8.290 nan 0.000 0.550 28 L N -0.922 120.154 121.223 -0.246 0.000 2.275 28 L HA 0.108 4.448 4.340 0.000 0.000 0.215 28 L C 0.623 177.195 176.870 -0.497 0.000 1.119 28 L CA 0.402 54.971 54.840 -0.452 0.000 0.790 28 L CB -0.456 41.178 42.059 -0.708 0.000 0.919 28 L HN 0.154 nan 8.230 nan 0.000 0.443 35 K N 0.464 120.852 120.400 -0.019 0.000 2.318 35 K HA 0.866 5.186 4.320 0.000 0.000 0.249 35 K C 0.620 177.198 176.600 -0.036 0.000 0.942 35 K CA -0.044 56.228 56.287 -0.025 0.000 0.808 35 K CB 2.228 34.711 32.500 -0.028 0.000 1.189 35 K HN 0.765 nan 8.250 nan 0.000 0.428 36 G N 0.911 109.690 108.800 -0.035 0.000 2.820 36 G HA2 0.318 4.279 3.960 0.000 0.000 0.291 36 G HA3 0.318 4.279 3.960 0.000 0.000 0.291 36 G C 0.464 175.326 174.900 -0.063 0.000 1.323 36 G CA -0.720 44.352 45.100 -0.046 0.000 1.055 36 G HN 0.523 nan 8.290 nan 0.000 0.520 37 L N -0.296 120.880 121.223 -0.079 0.000 2.131 37 L HA -0.050 4.290 4.340 0.000 0.000 0.210 37 L C 2.946 179.806 176.870 -0.016 0.000 1.092 37 L CA 0.759 55.553 54.840 -0.078 0.000 0.759 37 L CB -0.189 41.829 42.059 -0.069 0.000 0.903 37 L HN 0.434 nan 8.230 nan 0.000 0.435 38 R N -0.072 120.433 120.500 0.009 0.000 2.328 38 R HA -0.077 4.263 4.340 0.000 0.000 0.207 38 R C 2.281 178.594 176.300 0.021 0.000 1.056 38 R CA 1.226 57.346 56.100 0.033 0.000 1.016 38 R CB -0.207 30.113 30.300 0.035 0.000 0.872 38 R HN 0.460 nan 8.270 nan 0.000 0.471 39 S N -0.185 115.514 115.700 -0.002 0.000 2.562 39 S HA 0.084 4.555 4.470 0.000 0.000 0.221 39 S C 1.050 175.645 174.600 -0.007 0.000 0.975 39 S CA -0.176 58.020 58.200 -0.006 0.000 0.918 39 S CB -0.025 63.165 63.200 -0.018 0.000 0.772 39 S HN 0.088 nan 8.310 nan 0.000 0.531 40 L N 3.074 124.292 121.223 -0.010 0.000 2.467 40 L HA 0.289 4.629 4.340 0.000 0.000 0.270 40 L C 1.026 177.893 176.870 -0.004 0.000 1.205 40 L CA -0.460 54.370 54.840 -0.016 0.000 0.828 40 L CB 0.572 42.613 42.059 -0.029 0.000 1.101 40 L HN 0.386 nan 8.230 nan 0.000 0.479 41 S N 1.353 117.046 115.700 -0.013 0.000 2.681 41 S HA 0.174 4.644 4.470 0.000 0.000 0.270 41 S C 0.830 175.414 174.600 -0.026 0.000 1.209 41 S CA -0.731 57.464 58.200 -0.008 0.000 0.988 41 S CB 1.528 64.722 63.200 -0.009 0.000 1.006 41 S HN 0.597 nan 8.310 nan 0.000 0.558 42 K N 0.395 120.782 120.400 -0.020 0.000 2.147 42 K HA -0.044 4.276 4.320 0.000 0.000 0.205 42 K C 1.979 178.542 176.600 -0.063 0.000 1.049 42 K CA 1.522 57.779 56.287 -0.050 0.000 0.936 42 K CB -1.118 31.373 32.500 -0.015 0.000 0.722 42 K HN 0.771 nan 8.250 nan 0.000 0.446 43 A N 0.635 123.431 122.820 -0.040 0.000 1.970 43 A HA -0.084 4.236 4.320 0.000 0.000 0.216 43 A C 2.046 179.605 177.584 -0.042 0.000 1.170 43 A CA 0.824 52.839 52.037 -0.037 0.000 0.645 43 A CB -0.222 18.764 19.000 -0.024 0.000 0.816 43 A HN 0.422 nan 8.150 nan 0.000 0.447 44 Q N -0.367 119.407 119.800 -0.043 0.000 2.123 44 Q HA -0.001 4.339 4.340 0.000 0.000 0.199 44 Q C 1.906 177.873 176.000 -0.055 0.000 0.966 44 Q CA 1.088 56.866 55.803 -0.042 0.000 0.845 44 Q CB -0.246 28.470 28.738 -0.037 0.000 0.907 44 Q HN 0.661 nan 8.270 nan 0.000 0.439 45 L N 0.655 121.829 121.223 -0.082 0.000 2.141 45 L HA -0.173 4.167 4.340 0.000 0.000 0.209 45 L C 1.521 178.330 176.870 -0.101 0.000 1.094 45 L CA 0.686 55.458 54.840 -0.114 0.000 0.763 45 L CB -0.272 41.658 42.059 -0.214 0.000 0.908 45 L HN 0.161 nan 8.230 nan 0.000 0.437 46 D N 0.106 120.453 120.400 -0.088 0.000 2.310 46 D HA -0.139 4.501 4.640 0.000 0.000 0.212 46 D C 1.906 178.179 176.300 -0.044 0.000 0.965 46 D CA 0.799 54.760 54.000 -0.066 0.000 0.879 46 D CB 0.104 40.871 40.800 -0.054 0.000 0.921 46 D HN 0.445 nan 8.370 nan 0.000 0.510 47 E N -0.199 119.977 120.200 -0.040 0.000 2.285 47 E HA -0.012 4.338 4.350 0.000 0.000 0.194 47 E C 1.981 178.569 176.600 -0.021 0.000 0.997 47 E CA 0.301 56.685 56.400 -0.026 0.000 0.845 47 E CB 0.365 30.051 29.700 -0.023 0.000 0.782 47 E HN 0.342 nan 8.360 nan 0.000 0.491 48 I N 0.306 120.859 120.570 -0.028 0.000 2.556 48 I HA -0.146 4.025 4.170 0.000 0.000 0.251 48 I C 2.060 178.166 176.117 -0.019 0.000 1.105 48 I CA 0.594 61.883 61.300 -0.018 0.000 1.436 48 I CB 0.030 38.019 38.000 -0.018 0.000 1.139 48 I HN 0.060 nan 8.210 nan 0.000 0.438 49 L N 0.588 121.790 121.223 -0.034 0.000 2.240 49 L HA 0.014 4.354 4.340 0.000 0.000 0.211 49 L C 2.627 179.483 176.870 -0.022 0.000 1.106 49 L CA 0.969 55.791 54.840 -0.031 0.000 0.793 49 L CB -1.005 41.024 42.059 -0.050 0.000 0.927 49 L HN 0.286 nan 8.230 nan 0.000 0.446 50 G N 1.362 110.149 108.800 -0.023 0.000 2.491 50 G HA2 -0.213 3.747 3.960 0.000 0.000 0.218 50 G HA3 -0.213 3.747 3.960 0.000 0.000 0.218 50 G C -0.578 174.316 174.900 -0.010 0.000 1.180 50 G CA 0.782 45.872 45.100 -0.016 0.000 0.774 50 G HN 0.311 nan 8.290 nan 0.000 0.562 51 P HA 0.002 nan 4.420 nan 0.000 0.216 51 P C 1.930 179.229 177.300 -0.002 0.000 1.150 51 P CA 1.829 64.927 63.100 -0.003 0.000 0.837 51 P CB -0.089 31.611 31.700 -0.001 0.000 0.786 52 A N -0.732 122.087 122.820 -0.002 0.000 2.208 52 A HA -0.019 4.301 4.320 0.000 0.000 0.209 52 A C 0.482 178.065 177.584 -0.001 0.000 1.161 52 A CA 0.315 52.352 52.037 -0.000 0.000 0.782 52 A CB -0.873 18.127 19.000 0.001 0.000 0.816 52 A HN 0.181 nan 8.150 nan 0.000 0.477 53 E N -1.559 118.639 120.200 -0.004 0.000 2.264 53 E HA -0.165 4.185 4.350 0.000 0.000 0.223 53 E C -0.778 175.820 176.600 -0.004 0.000 1.220 53 E CA 0.284 56.681 56.400 -0.004 0.000 0.692 53 E CB -2.321 27.378 29.700 -0.002 0.000 1.203 53 E HN 0.581 nan 8.360 nan 0.000 0.384 54 C N 0.147 119.442 119.300 -0.008 0.000 2.779 54 C HA 0.846 5.306 4.460 0.000 0.000 0.314 54 C C 0.462 175.444 174.990 -0.015 0.000 1.231 54 C CA 0.020 59.034 59.018 -0.007 0.000 1.652 54 C CB 1.786 29.522 27.740 -0.006 0.000 2.198 54 C HN 0.566 nan 8.230 nan 0.000 0.483 55 T N -1.036 113.512 114.554 -0.011 0.000 2.900 55 T HA 0.685 5.035 4.350 0.000 0.000 0.303 55 T C -0.941 173.754 174.700 -0.009 0.000 1.142 55 T CA -0.492 61.598 62.100 -0.017 0.000 1.007 55 T CB 0.753 69.616 68.868 -0.008 0.000 1.156 55 T HN 0.487 nan 8.240 nan 0.000 0.490 56 I N 3.005 123.563 120.570 -0.019 0.000 2.416 56 I HA 0.281 4.451 4.170 0.000 0.000 0.288 56 I C 1.349 177.490 176.117 0.040 0.000 1.051 56 I CA -0.550 60.759 61.300 0.014 0.000 1.375 56 I CB 1.634 39.621 38.000 -0.021 0.000 1.407 56 I HN 0.721 nan 8.210 nan 0.000 0.516 57 V N 0.421 120.371 119.914 0.059 0.000 3.556 57 V HA 0.454 4.574 4.120 0.000 0.000 0.287 57 V C 0.021 176.150 176.094 0.058 0.000 1.422 57 V CA 0.278 62.606 62.300 0.048 0.000 1.038 57 V CB 0.331 32.175 31.823 0.035 0.000 0.850 57 V HN 0.762 nan 8.190 nan 0.000 0.437 58 D N 0.365 120.818 120.400 0.088 0.000 2.710 58 D HA 0.437 5.077 4.640 0.000 0.000 0.276 58 D C -1.647 174.717 176.300 0.106 0.000 1.267 58 D CA 0.141 54.187 54.000 0.077 0.000 0.772 58 D CB 2.383 43.209 40.800 0.044 0.000 1.299 58 D HN 0.634 nan 8.370 nan 0.000 0.421 59 N N -0.187 118.534 118.700 0.034 0.000 3.043 59 N HA 0.585 5.326 4.740 0.000 0.000 0.243 59 N C -2.203 173.239 175.510 -0.113 0.000 1.347 59 N CA -0.861 52.139 53.050 -0.082 0.000 0.896 59 N CB 1.628 40.073 38.487 -0.071 0.000 1.501 59 N HN 0.314 nan 8.380 nan 0.000 0.504 60 L N 0.271 121.378 121.223 -0.193 0.000 2.526 60 L HA 0.753 5.094 4.340 0.000 0.000 0.263 60 L C -1.565 175.209 176.870 -0.159 0.000 0.943 60 L CA 0.080 54.844 54.840 -0.127 0.000 0.859 60 L CB 2.238 44.249 42.059 -0.079 0.000 1.313 60 L HN 0.825 nan 8.230 nan 0.000 0.406 61 S N 2.994 118.630 115.700 -0.107 0.000 2.638 61 S HA 0.690 5.160 4.470 0.000 0.000 0.302 61 S C -0.685 173.896 174.600 -0.030 0.000 1.096 61 S CA -0.740 57.409 58.200 -0.086 0.000 0.953 61 S CB 1.888 65.039 63.200 -0.082 0.000 1.107 61 S HN 0.789 nan 8.310 nan 0.000 0.503 62 N N -0.330 118.370 118.700 0.001 0.000 3.002 62 N HA 0.332 5.072 4.740 0.000 0.000 0.331 62 N C -1.046 174.475 175.510 0.017 0.000 1.384 62 N CA -0.687 52.390 53.050 0.046 0.000 0.780 62 N CB 0.820 39.391 38.487 0.140 0.000 1.492 62 N HN 0.676 nan 8.380 nan 0.000 0.608 63 D N -1.037 119.355 120.400 -0.014 0.000 2.395 63 D HA 0.105 4.745 4.640 0.000 0.000 0.226 63 D C -0.092 176.051 176.300 -0.263 0.000 1.146 63 D CA 0.454 54.366 54.000 -0.147 0.000 0.830 63 D CB -0.006 40.663 40.800 -0.217 0.000 0.958 63 D HN 0.437 nan 8.370 nan 0.000 0.501 64 Y N -0.580 119.714 120.300 -0.011 0.000 2.784 64 Y HA 0.368 4.919 4.550 0.000 0.000 0.267 64 Y C 0.502 176.400 175.900 -0.003 0.000 1.117 64 Y CA -0.257 57.840 58.100 -0.005 0.000 1.231 64 Y CB 1.019 39.476 38.460 -0.005 0.000 1.441 64 Y HN 0.002 nan 8.280 nan 0.000 0.469 65 V N -0.024 119.990 119.914 0.166 0.000 3.159 65 V HA 0.481 4.601 4.120 0.000 0.000 0.308 65 V C -1.851 174.248 176.094 0.009 0.000 1.190 65 V CA -0.734 61.615 62.300 0.081 0.000 1.037 65 V CB 2.331 34.193 31.823 0.065 0.000 1.060 65 V HN 0.030 nan 8.190 nan 0.000 0.437 66 D N 3.134 123.522 120.400 -0.021 0.000 2.344 66 D HA 0.538 5.178 4.640 0.000 0.000 0.239 66 D C -0.638 175.486 176.300 -0.293 0.000 1.064 66 D CA 0.055 53.950 54.000 -0.175 0.000 0.829 66 D CB 1.952 42.712 40.800 -0.067 0.000 1.129 66 D HN 0.760 nan 8.370 nan 0.000 0.506 67 S N 1.702 117.129 115.700 -0.456 0.000 2.501 67 S HA 0.732 5.202 4.470 0.000 0.000 0.301 67 S C -1.011 173.249 174.600 -0.566 0.000 1.096 67 S CA -0.659 57.346 58.200 -0.326 0.000 1.063 67 S CB 1.230 64.344 63.200 -0.144 0.000 1.042 67 S HN 0.331 nan 8.310 nan 0.000 0.494 68 Y N 0.118 120.427 120.300 0.015 0.000 2.492 68 Y HA 0.519 5.069 4.550 0.000 0.000 0.346 68 Y C -0.546 175.361 175.900 0.011 0.000 0.997 68 Y CA -1.257 56.850 58.100 0.013 0.000 1.025 68 Y CB 1.858 40.326 38.460 0.012 0.000 1.263 68 Y HN 0.553 nan 8.280 nan 0.000 0.454 69 V N 4.896 124.906 119.914 0.160 0.000 2.406 69 V HA 0.326 4.446 4.120 0.000 0.000 0.272 69 V C -0.134 176.015 176.094 0.092 0.000 1.043 69 V CA -0.580 61.777 62.300 0.095 0.000 0.915 69 V CB 0.595 32.453 31.823 0.058 0.000 0.988 69 V HN 0.551 nan 8.190 nan 0.000 0.466 70 L N 4.825 126.090 121.223 0.070 0.000 2.322 70 L HA 0.621 4.961 4.340 0.000 0.000 0.279 70 L C 0.435 177.323 176.870 0.030 0.000 1.036 70 L CA -0.240 54.627 54.840 0.045 0.000 0.807 70 L CB 1.938 44.018 42.059 0.035 0.000 1.226 70 L HN 0.737 nan 8.230 nan 0.000 0.433 71 S N 0.976 116.689 115.700 0.021 0.000 2.509 71 S HA 0.654 5.124 4.470 0.000 0.000 0.297 71 S C -0.617 173.989 174.600 0.010 0.000 1.118 71 S CA -0.919 57.291 58.200 0.016 0.000 1.074 71 S CB 1.994 65.203 63.200 0.014 0.000 1.038 71 S HN 0.648 nan 8.310 nan 0.000 0.498 72 E N 0.000 120.206 120.200 0.009 0.000 2.725 72 E HA 0.000 4.350 4.350 0.000 0.000 0.291 72 E CA 0.000 56.404 56.400 0.007 0.000 0.976 72 E CB 0.000 29.704 29.700 0.008 0.000 0.812 72 E HN 0.000 nan 8.360 nan 0.000 0.440