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 1mvk_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQYKVILNXX XXXXXXXXEA VDAATFEKVV KQFFNDNGVD GEWTYDDATK DATA SEQUENCE TFTVTE 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 0.000 176.238 176.300 -0.103 0.000 1.140 1 M CA 0.000 55.252 55.300 -0.079 0.000 0.988 1 M CB 0.000 32.567 32.600 -0.055 0.000 1.302 2 Q N 2.559 122.214 119.800 -0.241 0.000 2.345 2 Q HA 0.692 5.036 4.340 0.006 0.000 0.268 2 Q C -1.796 173.980 176.000 -0.375 0.000 1.054 2 Q CA -0.727 54.987 55.803 -0.149 0.000 0.835 2 Q CB 2.634 31.336 28.738 -0.061 0.000 1.339 2 Q HN 0.717 nan 8.270 nan 0.000 0.447 3 Y N 0.346 120.693 120.300 0.079 0.000 2.425 3 Y HA 0.458 5.012 4.550 0.007 0.000 0.344 3 Y C -0.325 175.643 175.900 0.112 0.000 0.969 3 Y CA -0.773 57.380 58.100 0.087 0.000 1.052 3 Y CB 2.084 40.601 38.460 0.094 0.000 1.215 3 Y HN 0.365 nan 8.280 nan 0.000 0.451 4 K N 1.954 122.480 120.400 0.210 0.000 2.378 4 K HA 0.845 5.169 4.320 0.006 0.000 0.252 4 K C -1.997 174.672 176.600 0.115 0.000 0.931 4 K CA -0.708 55.667 56.287 0.148 0.000 0.794 4 K CB 1.759 34.305 32.500 0.077 0.000 1.181 4 K HN 0.508 nan 8.250 nan 0.000 0.425 5 V N 5.438 125.387 119.914 0.057 0.000 2.623 5 V HA 0.450 4.574 4.120 0.006 0.000 0.304 5 V C -0.762 175.237 176.094 -0.160 0.000 1.054 5 V CA -0.776 61.478 62.300 -0.077 0.000 0.882 5 V CB 1.768 33.470 31.823 -0.202 0.000 1.002 5 V HN 0.678 nan 8.190 nan 0.000 0.424 6 I N 5.821 126.304 120.570 -0.145 0.000 2.404 6 I HA 0.600 4.774 4.170 0.006 0.000 0.293 6 I C -0.919 175.096 176.117 -0.170 0.000 0.992 6 I CA -0.575 60.644 61.300 -0.135 0.000 1.149 6 I CB 1.694 39.651 38.000 -0.071 0.000 1.315 6 I HN 0.329 nan 8.210 nan 0.000 0.446 7 L N 5.761 126.877 121.223 -0.179 0.000 2.438 7 L HA 0.501 4.845 4.340 0.006 0.000 0.270 7 L C -0.120 176.684 176.870 -0.109 0.000 0.972 7 L CA -0.662 54.078 54.840 -0.166 0.000 0.831 7 L CB 1.730 43.645 42.059 -0.241 0.000 1.273 7 L HN 0.730 nan 8.230 nan 0.000 0.405 20 A N 1.403 124.213 122.820 -0.016 0.000 2.067 20 A HA 0.128 4.452 4.320 0.006 0.000 0.219 20 A C 0.955 178.535 177.584 -0.007 0.000 1.158 20 A CA 0.700 52.731 52.037 -0.009 0.000 0.661 20 A CB -0.201 18.796 19.000 -0.005 0.000 0.801 20 A HN 0.058 nan 8.150 nan 0.000 0.452 21 V N 2.206 122.113 119.914 -0.012 0.000 2.450 21 V HA 0.043 4.167 4.120 0.006 0.000 0.281 21 V C 0.052 176.140 176.094 -0.011 0.000 1.019 21 V CA -0.096 62.201 62.300 -0.004 0.000 1.062 21 V CB 0.173 31.987 31.823 -0.015 0.000 0.979 21 V HN 0.509 nan 8.190 nan 0.000 0.477 22 D N 4.505 124.910 120.400 0.009 0.000 2.304 22 D HA 0.411 5.054 4.640 0.006 0.000 0.250 22 D C 0.968 177.278 176.300 0.017 0.000 1.107 22 D CA 0.314 54.317 54.000 0.005 0.000 0.885 22 D CB 1.878 42.684 40.800 0.012 0.000 1.192 22 D HN 0.503 nan 8.370 nan 0.000 0.436 23 A N 3.885 126.695 122.820 -0.015 0.000 1.933 23 A HA -0.001 4.323 4.320 0.006 0.000 0.218 23 A C 2.107 179.693 177.584 0.002 0.000 1.175 23 A CA 1.824 53.845 52.037 -0.026 0.000 0.628 23 A CB -0.953 17.999 19.000 -0.080 0.000 0.814 23 A HN 0.684 nan 8.150 nan 0.000 0.444 24 A N -0.113 122.701 122.820 -0.010 0.000 1.902 24 A HA -0.124 4.200 4.320 0.006 0.000 0.217 24 A C 2.456 180.045 177.584 0.008 0.000 1.181 24 A CA 2.604 54.632 52.037 -0.015 0.000 0.623 24 A CB -1.428 17.570 19.000 -0.004 0.000 0.818 24 A HN 0.764 nan 8.150 nan 0.000 0.443 25 T N -3.073 111.502 114.554 0.035 0.000 2.821 25 T HA -0.148 4.206 4.350 0.006 0.000 0.267 25 T C 1.716 176.449 174.700 0.055 0.000 1.046 25 T CA 1.409 63.535 62.100 0.043 0.000 1.139 25 T CB -0.558 68.337 68.868 0.045 0.000 0.871 25 T HN 0.396 nan 8.240 nan 0.000 0.454 26 F N 2.450 122.371 119.950 -0.048 0.000 2.102 26 F HA -0.001 4.522 4.527 -0.007 0.000 0.298 26 F C 2.322 178.108 175.800 -0.023 0.000 1.105 26 F CA 1.584 59.557 58.000 -0.045 0.000 1.239 26 F CB -0.367 38.575 39.000 -0.096 0.000 0.991 26 F HN 0.155 nan 8.300 nan 0.000 0.474 27 E N 0.356 120.448 120.200 -0.180 0.000 2.058 27 E HA -0.294 4.060 4.350 0.006 0.000 0.194 27 E C 2.240 178.901 176.600 0.101 0.000 0.997 27 E CA 1.615 57.838 56.400 -0.294 0.000 0.801 27 E CB -0.317 29.097 29.700 -0.476 0.000 0.746 27 E HN 0.432 nan 8.360 nan 0.000 0.450 28 K N 0.919 121.345 120.400 0.043 0.000 2.026 28 K HA -0.152 4.172 4.320 0.006 0.000 0.208 28 K C 2.161 178.801 176.600 0.066 0.000 1.048 28 K CA 1.154 57.492 56.287 0.084 0.000 0.929 28 K CB -0.043 32.487 32.500 0.050 0.000 0.713 28 K HN -0.050 nan 8.250 nan 0.000 0.439 29 V N 0.855 120.767 119.914 -0.004 0.000 2.287 29 V HA -0.262 3.862 4.120 0.006 0.000 0.248 29 V C 2.345 178.442 176.094 0.005 0.000 1.053 29 V CA 1.740 64.031 62.300 -0.016 0.000 1.027 29 V CB -0.216 31.569 31.823 -0.063 0.000 0.646 29 V HN 0.197 nan 8.190 nan 0.000 0.447 30 V N -0.221 119.658 119.914 -0.058 0.000 2.295 30 V HA -0.290 3.834 4.120 0.006 0.000 0.246 30 V C 2.404 178.686 176.094 0.314 0.000 1.049 30 V CA 2.407 64.747 62.300 0.067 0.000 1.024 30 V CB -0.678 31.215 31.823 0.116 0.000 0.648 30 V HN 0.562 nan 8.190 nan 0.000 0.447 31 K N -0.310 120.275 120.400 0.308 0.000 2.097 31 K HA -0.280 4.044 4.320 0.006 0.000 0.206 31 K C 2.278 179.006 176.600 0.214 0.000 1.049 31 K CA 1.778 58.219 56.287 0.256 0.000 0.933 31 K CB -0.089 32.530 32.500 0.198 0.000 0.717 31 K HN 0.350 nan 8.250 nan 0.000 0.442 32 Q N 0.281 120.172 119.800 0.152 0.000 2.084 32 Q HA -0.168 4.175 4.340 0.006 0.000 0.202 32 Q C 1.749 177.785 176.000 0.060 0.000 0.978 32 Q CA 1.747 57.602 55.803 0.087 0.000 0.844 32 Q CB -0.496 28.280 28.738 0.063 0.000 0.898 32 Q HN 0.406 nan 8.270 nan 0.000 0.426 33 F N -0.433 119.468 119.950 -0.082 0.000 2.091 33 F HA -0.241 4.288 4.527 0.004 0.000 0.299 33 F C 1.456 177.091 175.800 -0.276 0.000 1.103 33 F CA 1.581 59.449 58.000 -0.221 0.000 1.228 33 F CB -0.365 38.419 39.000 -0.361 0.000 0.984 33 F HN 0.132 nan 8.300 nan 0.000 0.477 34 F N 0.783 120.734 119.950 0.001 0.000 2.146 34 F HA -0.186 4.343 4.527 0.003 0.000 0.298 34 F C 2.363 178.076 175.800 -0.145 0.000 1.096 34 F CA 1.501 59.444 58.000 -0.096 0.000 1.275 34 F CB -1.132 37.852 39.000 -0.027 0.000 1.008 34 F HN -0.030 nan 8.300 nan 0.000 0.480 35 N N 0.397 119.143 118.700 0.077 0.000 2.104 35 N HA -0.176 4.567 4.740 0.006 0.000 0.190 35 N C 1.299 176.770 175.510 -0.065 0.000 1.024 35 N CA 1.607 54.663 53.050 0.010 0.000 0.853 35 N CB -0.628 37.870 38.487 0.018 0.000 1.008 35 N HN 0.237 nan 8.380 nan 0.000 0.424 36 D N 0.346 120.666 120.400 -0.133 0.000 2.310 36 D HA -0.034 4.609 4.640 0.006 0.000 0.212 36 D C 0.815 176.971 176.300 -0.239 0.000 0.965 36 D CA 0.622 54.511 54.000 -0.185 0.000 0.879 36 D CB -0.233 40.433 40.800 -0.224 0.000 0.921 36 D HN 0.291 nan 8.370 nan 0.000 0.510 37 N N -0.558 117.971 118.700 -0.286 0.000 2.230 37 N HA 0.106 4.850 4.740 0.006 0.000 0.202 37 N C 0.975 176.415 175.510 -0.117 0.000 1.119 37 N CA 0.490 53.387 53.050 -0.255 0.000 0.851 37 N CB 1.448 39.707 38.487 -0.381 0.000 0.990 37 N HN 0.158 nan 8.380 nan 0.000 0.497 38 G N 0.862 109.614 108.800 -0.079 0.000 2.157 38 G HA2 -0.264 3.700 3.960 0.006 0.000 0.248 38 G HA3 -0.264 3.700 3.960 0.006 0.000 0.248 38 G C 0.066 174.960 174.900 -0.011 0.000 0.979 38 G CA 0.481 45.557 45.100 -0.040 0.000 0.650 38 G HN 0.260 nan 8.290 nan 0.000 0.529 39 V N -1.452 118.473 119.914 0.019 0.000 2.409 39 V HA 0.769 4.893 4.120 0.006 0.000 0.291 39 V C -0.309 175.803 176.094 0.031 0.000 1.020 39 V CA -0.984 61.337 62.300 0.035 0.000 0.848 39 V CB 1.867 33.735 31.823 0.075 0.000 0.990 39 V HN 0.204 nan 8.190 nan 0.000 0.430 40 D N 3.056 123.447 120.400 -0.015 0.000 2.253 40 D HA 0.821 5.465 4.640 0.006 0.000 0.249 40 D C 0.273 176.513 176.300 -0.099 0.000 1.049 40 D CA 0.878 54.857 54.000 -0.035 0.000 0.929 40 D CB 1.888 42.672 40.800 -0.027 0.000 1.176 40 D HN 1.180 nan 8.370 nan 0.000 0.437 41 G N 1.228 109.950 108.800 -0.130 0.000 2.451 41 G HA2 0.461 4.425 3.960 0.006 0.000 0.292 41 G HA3 0.461 4.425 3.960 0.006 0.000 0.292 41 G C -1.598 173.184 174.900 -0.196 0.000 1.427 41 G CA -0.704 44.272 45.100 -0.206 0.000 0.792 41 G HN 0.370 nan 8.290 nan 0.000 0.498 42 E N -0.917 119.159 120.200 -0.205 0.000 2.369 42 E HA 0.391 4.745 4.350 0.006 0.000 0.270 42 E C -1.342 175.152 176.600 -0.176 0.000 0.909 42 E CA -0.651 55.673 56.400 -0.127 0.000 0.775 42 E CB 2.191 31.877 29.700 -0.023 0.000 1.270 42 E HN 0.501 nan 8.360 nan 0.000 0.445 43 W N 1.755 123.020 121.300 -0.059 0.000 2.358 43 W HA 0.256 4.929 4.660 0.021 0.000 0.307 43 W C 0.538 177.005 176.519 -0.086 0.000 1.203 43 W CA -0.084 57.216 57.345 -0.076 0.000 1.279 43 W CB 0.853 30.267 29.460 -0.076 0.000 1.264 43 W HN 0.243 nan 8.180 nan 0.000 0.474 44 T N 0.076 114.712 114.554 0.136 0.000 2.912 44 T HA 0.472 4.826 4.350 0.006 0.000 0.288 44 T C -0.863 173.882 174.700 0.075 0.000 1.030 44 T CA -0.847 61.309 62.100 0.093 0.000 1.020 44 T CB 1.099 70.011 68.868 0.073 0.000 1.056 44 T HN 0.202 nan 8.240 nan 0.000 0.480 45 Y N 1.247 121.609 120.300 0.103 0.000 2.319 45 Y HA 0.285 4.837 4.550 0.004 0.000 0.328 45 Y C 0.917 176.858 175.900 0.068 0.000 1.133 45 Y CA -0.258 57.893 58.100 0.085 0.000 1.265 45 Y CB 0.673 39.169 38.460 0.059 0.000 1.218 45 Y HN 0.651 nan 8.280 nan 0.000 0.508 46 D N 2.179 122.722 120.400 0.239 0.000 2.344 46 D HA 0.041 4.685 4.640 0.006 0.000 0.244 46 D C -0.639 175.738 176.300 0.128 0.000 1.134 46 D CA -0.236 53.853 54.000 0.149 0.000 0.930 46 D CB 0.628 41.501 40.800 0.122 0.000 1.175 46 D HN 0.445 nan 8.370 nan 0.000 0.437 47 D N -0.070 120.381 120.400 0.085 0.000 2.399 47 D HA 0.271 4.915 4.640 0.006 0.000 0.241 47 D C 0.213 176.547 176.300 0.055 0.000 1.133 47 D CA -0.136 53.900 54.000 0.060 0.000 0.890 47 D CB 0.629 41.456 40.800 0.044 0.000 1.201 47 D HN 0.337 nan 8.370 nan 0.000 0.432 48 A N 2.089 124.933 122.820 0.040 0.000 2.561 48 A HA 0.279 4.603 4.320 0.006 0.000 0.234 48 A C 0.306 177.912 177.584 0.036 0.000 1.055 48 A CA 0.398 52.456 52.037 0.034 0.000 0.756 48 A CB 0.072 19.083 19.000 0.019 0.000 0.986 48 A HN 0.449 nan 8.150 nan 0.000 0.505 49 T N 2.861 117.437 114.554 0.037 0.000 2.861 49 T HA 0.488 4.842 4.350 0.006 0.000 0.287 49 T C -0.512 174.209 174.700 0.035 0.000 1.003 49 T CA -0.614 61.508 62.100 0.038 0.000 0.977 49 T CB 1.359 70.252 68.868 0.042 0.000 0.996 49 T HN 0.622 nan 8.240 nan 0.000 0.448 50 K N 1.829 122.253 120.400 0.040 0.000 2.244 50 K HA 0.626 4.950 4.320 0.006 0.000 0.260 50 K C -0.663 175.973 176.600 0.060 0.000 0.951 50 K CA -0.690 55.623 56.287 0.045 0.000 0.826 50 K CB 1.770 34.301 32.500 0.051 0.000 1.108 50 K HN 0.475 nan 8.250 nan 0.000 0.433 51 T N 2.404 116.992 114.554 0.056 0.000 2.797 51 T HA 0.254 4.608 4.350 0.006 0.000 0.279 51 T C -0.896 173.861 174.700 0.095 0.000 0.991 51 T CA -0.530 61.615 62.100 0.075 0.000 0.979 51 T CB 0.369 69.263 68.868 0.043 0.000 0.943 51 T HN 0.311 nan 8.240 nan 0.000 0.444 52 F N 3.887 123.839 119.950 0.004 0.000 2.462 52 F HA 0.284 4.814 4.527 0.006 0.000 0.360 52 F C 0.495 176.296 175.800 0.002 0.000 1.134 52 F CA -0.314 57.687 58.000 0.003 0.000 1.148 52 F CB 0.094 39.096 39.000 0.002 0.000 1.147 52 F HN 0.383 nan 8.300 nan 0.000 0.550 53 T N 6.337 120.644 114.554 -0.412 0.000 2.744 53 T HA 0.348 4.702 4.350 0.006 0.000 0.291 53 T C -0.037 174.427 174.700 -0.393 0.000 0.957 53 T CA -0.594 61.336 62.100 -0.284 0.000 1.002 53 T CB 0.863 69.620 68.868 -0.186 0.000 0.919 53 T HN 0.276 nan 8.240 nan 0.000 0.468 54 V N 3.983 123.782 119.914 -0.192 0.000 2.843 54 V HA 0.047 4.170 4.120 0.006 0.000 0.305 54 V C 1.434 177.461 176.094 -0.111 0.000 1.065 54 V CA 0.139 62.368 62.300 -0.119 0.000 1.116 54 V CB 0.787 32.607 31.823 -0.004 0.000 0.968 54 V HN 0.998 nan 8.190 nan 0.000 0.487 55 T N 4.097 118.598 114.554 -0.088 0.000 3.324 55 T HA 0.269 4.622 4.350 0.006 0.000 0.250 55 T C 0.198 174.877 174.700 -0.035 0.000 1.059 55 T CA 0.283 62.344 62.100 -0.066 0.000 0.951 55 T CB -0.439 68.393 68.868 -0.059 0.000 1.030 55 T HN 0.795 nan 8.240 nan 0.000 0.576 56 E N 0.000 120.185 120.200 -0.025 0.000 0.000 56 E HA 0.000 4.354 4.350 0.006 0.000 0.000 56 E CA 0.000 56.393 56.400 -0.012 0.000 0.000 56 E CB 0.000 29.698 29.700 -0.004 0.000 0.000 56 E HN 0.000 nan 8.360 nan 0.000 0.000