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 2ds6_1_A DATA FIRST_RESID 10 DATA SEQUENCE KLLYCSFCGK SQHEVRKLIA GPSVYICDEC VDLCNDIIRE EI 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 10 K HA 0.000 nan 4.320 nan 0.000 0.191 10 K C 0.000 176.596 176.600 -0.006 0.000 0.988 10 K CA 0.000 56.298 56.287 0.019 0.000 0.838 10 K CB 0.000 32.522 32.500 0.036 0.000 1.064 11 L N 2.644 123.865 121.223 -0.003 0.000 2.360 11 L HA 0.559 4.875 4.340 -0.039 0.000 0.276 11 L C -0.165 176.569 176.870 -0.228 0.000 1.121 11 L CA -0.596 54.166 54.840 -0.130 0.000 0.845 11 L CB 1.018 43.028 42.059 -0.083 0.000 1.143 11 L HN 0.323 nan 8.230 nan 0.000 0.452 12 L N 4.240 125.197 121.223 -0.444 0.000 2.346 12 L HA 0.515 4.832 4.340 -0.039 0.000 0.276 12 L C -1.107 175.412 176.870 -0.585 0.000 1.006 12 L CA -0.718 53.860 54.840 -0.436 0.000 0.817 12 L CB 1.667 43.361 42.059 -0.610 0.000 1.272 12 L HN 0.353 nan 8.230 nan 0.000 0.421 13 Y N 0.627 120.842 120.300 -0.141 0.000 2.446 13 Y HA 0.336 4.871 4.550 -0.024 0.000 0.345 13 Y C 0.241 176.173 175.900 0.053 0.000 0.984 13 Y CA -0.730 57.349 58.100 -0.034 0.000 1.058 13 Y CB 1.708 40.182 38.460 0.023 0.000 1.220 13 Y HN 0.545 nan 8.280 nan 0.000 0.455 14 C N 1.925 121.358 119.300 0.221 0.000 2.648 14 C HA 0.125 4.561 4.460 -0.039 0.000 0.419 14 C C 1.459 176.612 174.990 0.271 0.000 1.352 14 C CA 0.235 59.412 59.018 0.265 0.000 1.816 14 C CB -0.561 27.310 27.740 0.218 0.000 2.598 14 C HN 1.002 nan 8.230 nan 0.000 0.598 15 S N 3.669 119.529 115.700 0.268 0.000 2.481 15 S HA -0.014 4.432 4.470 -0.039 0.000 0.231 15 S C 0.969 175.490 174.600 -0.132 0.000 0.996 15 S CA 1.260 59.481 58.200 0.034 0.000 0.942 15 S CB -0.183 62.952 63.200 -0.108 0.000 0.768 15 S HN 0.875 nan 8.310 nan 0.000 0.520 16 F N 0.532 120.526 119.950 0.074 0.000 2.383 16 F HA 0.101 4.602 4.527 -0.042 0.000 0.287 16 F C 2.486 178.314 175.800 0.047 0.000 1.069 16 F CA 0.315 58.345 58.000 0.051 0.000 1.402 16 F CB -0.505 38.522 39.000 0.044 0.000 1.116 16 F HN 0.377 nan 8.300 nan 0.000 0.549 17 C N -1.533 117.915 119.300 0.247 0.000 3.019 17 C HA 0.704 5.141 4.460 -0.039 0.000 0.295 17 C C 1.959 177.023 174.990 0.124 0.000 1.256 17 C CA 0.069 59.179 59.018 0.153 0.000 1.706 17 C CB 0.105 27.922 27.740 0.130 0.000 2.153 17 C HN 0.743 nan 8.230 nan 0.000 0.618 18 G N 1.202 110.091 108.800 0.148 0.000 2.176 18 G HA2 -0.208 3.728 3.960 -0.039 0.000 0.253 18 G HA3 -0.208 3.728 3.960 -0.039 0.000 0.253 18 G C -0.006 175.046 174.900 0.253 0.000 0.979 18 G CA 0.366 45.560 45.100 0.157 0.000 0.641 18 G HN 0.710 nan 8.290 nan 0.000 0.530 19 K N 1.044 121.560 120.400 0.193 0.000 2.202 19 K HA 0.510 4.807 4.320 -0.039 0.000 0.264 19 K C 1.108 177.770 176.600 0.105 0.000 1.010 19 K CA 0.369 56.749 56.287 0.154 0.000 0.940 19 K CB 0.823 33.374 32.500 0.086 0.000 0.983 19 K HN 0.447 nan 8.250 nan 0.000 0.475 20 S N 0.461 116.152 115.700 -0.016 0.000 2.707 20 S HA 0.001 4.447 4.470 -0.039 0.000 0.276 20 S C 1.176 175.665 174.600 -0.184 0.000 1.179 20 S CA -0.695 57.343 58.200 -0.269 0.000 0.992 20 S CB 1.363 64.367 63.200 -0.328 0.000 1.030 20 S HN 0.713 nan 8.310 nan 0.000 0.554 21 Q N 0.790 120.409 119.800 -0.301 0.000 2.234 21 Q HA -0.240 4.076 4.340 -0.039 0.000 0.206 21 Q C 1.114 176.938 176.000 -0.292 0.000 0.980 21 Q CA 2.123 57.735 55.803 -0.319 0.000 0.869 21 Q CB -1.104 27.372 28.738 -0.436 0.000 0.912 21 Q HN 0.951 nan 8.270 nan 0.000 0.436 22 H N 0.654 119.646 119.070 -0.131 0.000 2.529 22 H HA 0.099 4.642 4.556 -0.021 0.000 0.277 22 H C 1.291 176.584 175.328 -0.059 0.000 0.999 22 H CA 1.195 57.192 56.048 -0.085 0.000 1.256 22 H CB 0.288 30.001 29.762 -0.082 0.000 1.402 22 H HN 0.486 nan 8.280 nan 0.000 0.566 23 E N 0.369 120.593 120.200 0.040 0.000 2.340 23 E HA 0.046 4.373 4.350 -0.039 0.000 0.194 23 E C 0.280 176.884 176.600 0.007 0.000 0.996 23 E CA 0.340 56.757 56.400 0.028 0.000 0.869 23 E CB 0.808 30.529 29.700 0.035 0.000 0.835 23 E HN 0.261 nan 8.360 nan 0.000 0.493 24 V N -2.040 117.864 119.914 -0.017 0.000 3.103 24 V HA 0.350 4.447 4.120 -0.039 0.000 0.318 24 V C 0.768 176.843 176.094 -0.031 0.000 1.114 24 V CA -0.908 61.381 62.300 -0.017 0.000 1.020 24 V CB 1.929 33.744 31.823 -0.013 0.000 1.085 24 V HN -0.103 nan 8.190 nan 0.000 0.446 25 R N 0.235 120.722 120.500 -0.022 0.000 2.093 25 R HA 0.261 4.578 4.340 -0.039 0.000 0.224 25 R C 0.618 176.898 176.300 -0.033 0.000 1.101 25 R CA 0.921 57.005 56.100 -0.025 0.000 0.979 25 R CB 0.102 30.393 30.300 -0.016 0.000 0.877 25 R HN 0.727 nan 8.270 nan 0.000 0.441 26 K N 0.584 120.968 120.400 -0.027 0.000 2.535 26 K HA 0.255 4.552 4.320 -0.039 0.000 0.251 26 K C -2.014 174.579 176.600 -0.012 0.000 0.942 26 K CA -0.685 55.588 56.287 -0.024 0.000 0.798 26 K CB 1.707 34.200 32.500 -0.011 0.000 1.267 26 K HN -0.152 nan 8.250 nan 0.000 0.434 27 L N 6.118 127.332 121.223 -0.015 0.000 2.319 27 L HA 0.507 4.824 4.340 -0.039 0.000 0.281 27 L C -1.040 175.894 176.870 0.107 0.000 1.005 27 L CA -0.393 54.460 54.840 0.021 0.000 0.828 27 L CB 1.194 43.198 42.059 -0.092 0.000 1.227 27 L HN 0.578 nan 8.230 nan 0.000 0.415 28 I N 4.730 125.390 120.570 0.149 0.000 2.342 28 I HA 0.463 4.609 4.170 -0.039 0.000 0.291 28 I C 0.566 176.817 176.117 0.223 0.000 1.010 28 I CA -0.411 60.977 61.300 0.147 0.000 1.308 28 I CB 1.466 39.513 38.000 0.078 0.000 1.400 28 I HN 0.725 nan 8.210 nan 0.000 0.488 29 A N 5.031 127.958 122.820 0.177 0.000 2.354 29 A HA 0.750 5.046 4.320 -0.039 0.000 0.269 29 A C 0.328 177.851 177.584 -0.101 0.000 1.109 29 A CA -0.123 51.908 52.037 -0.010 0.000 0.800 29 A CB 0.609 19.643 19.000 0.056 0.000 1.045 29 A HN 0.856 nan 8.150 nan 0.000 0.489 30 G N 0.751 109.409 108.800 -0.238 0.000 2.788 30 G HA2 0.562 4.498 3.960 -0.039 0.000 0.293 30 G HA3 0.562 4.498 3.960 -0.039 0.000 0.293 30 G C -1.898 172.896 174.900 -0.177 0.000 1.305 30 G CA -1.226 43.791 45.100 -0.139 0.000 1.005 30 G HN 0.404 nan 8.290 nan 0.000 0.496 31 P HA -0.100 nan 4.420 nan 0.000 0.214 31 P C 1.180 178.405 177.300 -0.126 0.000 1.172 31 P CA 1.823 64.868 63.100 -0.092 0.000 0.925 31 P CB 0.248 31.913 31.700 -0.058 0.000 0.793 32 S N -2.013 113.604 115.700 -0.138 0.000 2.952 32 S HA 0.291 4.738 4.470 -0.039 0.000 0.251 32 S C 0.034 174.525 174.600 -0.181 0.000 1.021 32 S CA -0.451 57.668 58.200 -0.135 0.000 1.067 32 S CB 0.211 63.372 63.200 -0.065 0.000 1.002 32 S HN 0.020 nan 8.310 nan 0.000 0.574 33 V N -1.799 117.938 119.914 -0.295 0.000 3.167 33 V HA 0.845 4.941 4.120 -0.039 0.000 0.310 33 V C -1.730 174.078 176.094 -0.478 0.000 1.207 33 V CA -0.961 61.192 62.300 -0.245 0.000 1.059 33 V CB 1.468 33.239 31.823 -0.086 0.000 1.079 33 V HN 0.177 nan 8.190 nan 0.000 0.446 34 Y N 0.317 120.681 120.300 0.107 0.000 2.597 34 Y HA 0.819 5.351 4.550 -0.030 0.000 0.340 34 Y C -0.555 175.480 175.900 0.224 0.000 1.097 34 Y CA -0.789 57.388 58.100 0.128 0.000 1.037 34 Y CB 2.286 40.805 38.460 0.098 0.000 1.305 34 Y HN 0.911 nan 8.280 nan 0.000 0.463 35 I N 2.528 123.309 120.570 0.352 0.000 2.644 35 I HA 0.541 4.687 4.170 -0.039 0.000 0.291 35 I C -0.801 175.398 176.117 0.136 0.000 1.180 35 I CA -0.582 60.873 61.300 0.258 0.000 1.040 35 I CB 0.732 38.785 38.000 0.088 0.000 1.255 35 I HN 0.911 nan 8.210 nan 0.000 0.422 36 C N 4.449 123.808 119.300 0.098 0.000 2.347 36 C HA 0.480 4.916 4.460 -0.039 0.000 0.366 36 C C 1.723 176.716 174.990 0.006 0.000 1.241 36 C CA 0.127 59.173 59.018 0.047 0.000 2.360 36 C CB 1.147 28.914 27.740 0.045 0.000 2.290 36 C HN 0.892 nan 8.230 nan 0.000 0.587 37 D N 0.312 120.711 120.400 -0.001 0.000 2.218 37 D HA -0.206 4.411 4.640 -0.039 0.000 0.204 37 D C 1.462 177.751 176.300 -0.019 0.000 0.976 37 D CA 1.592 55.584 54.000 -0.013 0.000 0.853 37 D CB -0.367 40.427 40.800 -0.010 0.000 0.939 37 D HN 0.865 nan 8.370 nan 0.000 0.481 38 E N -0.124 120.071 120.200 -0.009 0.000 2.072 38 E HA -0.082 4.244 4.350 -0.039 0.000 0.191 38 E C 2.259 178.845 176.600 -0.024 0.000 0.985 38 E CA 1.025 57.420 56.400 -0.008 0.000 0.801 38 E CB -0.056 29.649 29.700 0.009 0.000 0.750 38 E HN 0.308 nan 8.360 nan 0.000 0.452 39 C N 0.242 119.520 119.300 -0.037 0.000 2.446 39 C HA -0.026 4.411 4.460 -0.039 0.000 0.279 39 C C 2.645 177.546 174.990 -0.148 0.000 1.366 39 C CA 0.036 58.996 59.018 -0.096 0.000 1.763 39 C CB -0.508 27.149 27.740 -0.138 0.000 1.929 39 C HN 0.251 nan 8.230 nan 0.000 0.509 40 V N 1.312 121.155 119.914 -0.117 0.000 2.343 40 V HA -0.215 3.881 4.120 -0.039 0.000 0.247 40 V C 2.165 178.212 176.094 -0.078 0.000 1.051 40 V CA 2.168 64.403 62.300 -0.109 0.000 1.036 40 V CB -0.633 31.148 31.823 -0.070 0.000 0.654 40 V HN 0.507 nan 8.190 nan 0.000 0.451 41 D N -0.118 120.249 120.400 -0.054 0.000 2.123 41 D HA -0.158 4.458 4.640 -0.039 0.000 0.196 41 D C 2.026 178.301 176.300 -0.041 0.000 0.992 41 D CA 1.164 55.141 54.000 -0.038 0.000 0.833 41 D CB -0.137 40.648 40.800 -0.025 0.000 0.954 41 D HN 0.256 nan 8.370 nan 0.000 0.455 42 L N 0.662 121.855 121.223 -0.049 0.000 2.046 42 L HA -0.141 4.176 4.340 -0.039 0.000 0.208 42 L C 2.625 179.461 176.870 -0.056 0.000 1.077 42 L CA 1.071 55.884 54.840 -0.044 0.000 0.747 42 L CB -0.709 41.325 42.059 -0.042 0.000 0.896 42 L HN 0.121 nan 8.230 nan 0.000 0.432 43 C N -0.596 118.650 119.300 -0.090 0.000 2.425 43 C HA -0.118 4.318 4.460 -0.039 0.000 0.277 43 C C 2.579 177.535 174.990 -0.056 0.000 1.280 43 C CA 0.481 59.445 59.018 -0.090 0.000 1.744 43 C CB -1.148 26.510 27.740 -0.137 0.000 1.989 43 C HN 0.583 nan 8.230 nan 0.000 0.491 44 N N 1.363 120.033 118.700 -0.049 0.000 2.120 44 N HA -0.112 4.604 4.740 -0.039 0.000 0.188 44 N C 1.164 176.660 175.510 -0.024 0.000 1.024 44 N CA 1.521 54.551 53.050 -0.033 0.000 0.852 44 N CB -0.571 37.899 38.487 -0.030 0.000 1.003 44 N HN 0.515 nan 8.380 nan 0.000 0.424 45 D N 0.772 121.158 120.400 -0.023 0.000 2.117 45 D HA -0.024 4.592 4.640 -0.039 0.000 0.197 45 D C 2.067 178.360 176.300 -0.013 0.000 0.987 45 D CA 0.492 54.483 54.000 -0.015 0.000 0.829 45 D CB -0.182 40.610 40.800 -0.013 0.000 0.961 45 D HN 0.280 nan 8.370 nan 0.000 0.460 46 I N 0.232 120.792 120.570 -0.016 0.000 2.252 46 I HA -0.208 3.938 4.170 -0.039 0.000 0.245 46 I C 2.169 178.280 176.117 -0.010 0.000 1.102 46 I CA 0.842 62.136 61.300 -0.011 0.000 1.385 46 I CB -0.154 37.838 38.000 -0.013 0.000 1.064 46 I HN 0.007 nan 8.210 nan 0.000 0.414 47 I N 0.351 120.912 120.570 -0.015 0.000 2.286 47 I HA -0.198 3.949 4.170 -0.039 0.000 0.245 47 I C 2.433 178.545 176.117 -0.009 0.000 1.104 47 I CA 1.234 62.527 61.300 -0.012 0.000 1.397 47 I CB -0.286 37.704 38.000 -0.016 0.000 1.072 47 I HN 0.096 nan 8.210 nan 0.000 0.417 48 R N 0.887 121.381 120.500 -0.010 0.000 2.276 48 R HA 0.016 4.332 4.340 -0.039 0.000 0.203 48 R C -0.189 176.108 176.300 -0.006 0.000 1.017 48 R CA 0.173 56.269 56.100 -0.008 0.000 1.010 48 R CB -0.096 30.198 30.300 -0.009 0.000 0.900 48 R HN 0.289 nan 8.270 nan 0.000 0.469 49 E N 1.114 121.310 120.200 -0.006 0.000 2.230 49 E HA -0.246 4.081 4.350 -0.039 0.000 0.206 49 E C -0.558 176.040 176.600 -0.003 0.000 1.309 49 E CA 0.643 57.041 56.400 -0.003 0.000 0.697 49 E CB -1.056 28.643 29.700 -0.002 0.000 1.146 49 E HN 0.450 nan 8.360 nan 0.000 0.363 50 E N -0.043 120.155 120.200 -0.004 0.000 2.423 50 E HA 0.566 4.892 4.350 -0.039 0.000 0.280 50 E C -0.791 175.806 176.600 -0.004 0.000 1.030 50 E CA -0.764 55.634 56.400 -0.004 0.000 0.812 50 E CB 1.659 31.356 29.700 -0.004 0.000 1.313 50 E HN 0.118 nan 8.360 nan 0.000 0.456 51 I N 0.000 120.568 120.570 -0.003 0.000 2.984 51 I HA 0.000 4.146 4.170 -0.039 0.000 0.288 51 I CA 0.000 61.298 61.300 -0.003 0.000 1.566 51 I CB 0.000 37.999 38.000 -0.002 0.000 1.214 51 I HN 0.000 nan 8.210 nan 0.000 0.494