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 2ra2_1_C DATA FIRST_RESID 3 DATA SEQUENCE GPNYVXHTND GRSIVTDGKP QTDNDTGXIS YKDANGNKQQ INRTDVKEXV DATA SEQUENCE ALENL 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 3 G C 0.000 174.948 174.900 0.079 0.000 0.946 3 G CA 0.000 45.145 45.100 0.074 0.000 0.502 4 P HA 0.214 nan 4.420 nan 0.000 0.273 4 P C -0.511 176.813 177.300 0.040 0.000 1.250 4 P CA -0.294 62.808 63.100 0.002 0.000 0.793 4 P CB 0.872 32.515 31.700 -0.096 0.000 1.011 5 N N -0.293 118.375 118.700 -0.053 0.000 2.509 5 N HA 0.344 5.084 4.740 -0.000 0.000 0.287 5 N C -0.792 174.643 175.510 -0.125 0.000 1.121 5 N CA -0.353 52.705 53.050 0.013 0.000 0.977 5 N CB 0.638 39.124 38.487 -0.002 0.000 1.167 5 N HN 0.433 nan 8.380 nan 0.000 0.476 6 Y N -0.164 120.119 120.300 -0.028 0.000 2.570 6 Y HA 0.582 5.132 4.550 -0.000 0.000 0.345 6 Y C 0.012 175.854 175.900 -0.097 0.000 1.014 6 Y CA -0.910 57.157 58.100 -0.056 0.000 1.063 6 Y CB 1.580 40.006 38.460 -0.057 0.000 1.272 6 Y HN 0.158 nan 8.280 nan 0.000 0.477 10 T N -0.725 113.873 114.554 0.073 0.000 2.847 10 T HA 0.213 4.563 4.350 -0.000 0.000 0.279 10 T C 1.171 175.894 174.700 0.038 0.000 0.984 10 T CA -0.510 61.609 62.100 0.032 0.000 0.988 10 T CB 1.461 70.335 68.868 0.011 0.000 1.040 10 T HN 0.543 nan 8.240 nan 0.000 0.528 11 N N 0.346 119.059 118.700 0.021 0.000 2.270 11 N HA -0.042 4.698 4.740 -0.000 0.000 0.181 11 N C 0.525 176.043 175.510 0.014 0.000 1.016 11 N CA 0.950 54.009 53.050 0.016 0.000 0.870 11 N CB -0.097 38.396 38.487 0.011 0.000 0.979 11 N HN 0.827 nan 8.380 nan 0.000 0.431 12 D N -0.227 120.183 120.400 0.016 0.000 2.504 12 D HA 0.143 4.783 4.640 -0.000 0.000 0.243 12 D C 0.690 177.001 176.300 0.018 0.000 1.203 12 D CA -0.270 53.739 54.000 0.015 0.000 0.847 12 D CB -0.412 40.397 40.800 0.015 0.000 0.973 12 D HN 0.118 nan 8.370 nan 0.000 0.490 13 G N 0.513 109.326 108.800 0.021 0.000 2.323 13 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.292 13 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.292 13 G C -0.017 174.906 174.900 0.038 0.000 1.040 13 G CA -0.112 45.003 45.100 0.024 0.000 0.942 13 G HN 0.486 nan 8.290 nan 0.000 0.506 14 R N -0.769 119.761 120.500 0.050 0.000 2.832 14 R HA 0.678 5.018 4.340 -0.000 0.000 0.271 14 R C -0.611 175.736 176.300 0.078 0.000 0.996 14 R CA -0.679 55.451 56.100 0.050 0.000 0.977 14 R CB 1.810 32.127 30.300 0.027 0.000 1.168 14 R HN 0.126 nan 8.270 nan 0.000 0.482 15 S N 2.108 117.844 115.700 0.060 0.000 2.667 15 S HA 0.426 4.896 4.470 -0.000 0.000 0.304 15 S C -0.411 174.169 174.600 -0.034 0.000 1.135 15 S CA -0.591 57.628 58.200 0.031 0.000 1.125 15 S CB 0.362 63.617 63.200 0.093 0.000 0.996 15 S HN 0.345 nan 8.310 nan 0.000 0.474 16 I N 3.023 123.534 120.570 -0.098 0.000 2.321 16 I HA 0.389 4.559 4.170 -0.000 0.000 0.291 16 I C 0.103 176.154 176.117 -0.111 0.000 0.998 16 I CA -0.810 60.434 61.300 -0.093 0.000 1.227 16 I CB 1.485 39.386 38.000 -0.165 0.000 1.368 16 I HN 0.253 nan 8.210 nan 0.000 0.466 17 V N 6.472 126.366 119.914 -0.033 0.000 2.567 17 V HA 0.550 4.670 4.120 -0.000 0.000 0.289 17 V C 0.248 176.373 176.094 0.051 0.000 1.049 17 V CA 0.086 62.382 62.300 -0.007 0.000 0.969 17 V CB 1.902 33.733 31.823 0.012 0.000 0.995 17 V HN 0.908 nan 8.190 nan 0.000 0.471 18 T N 1.783 116.385 114.554 0.079 0.000 2.887 18 T HA 0.435 4.785 4.350 -0.000 0.000 0.288 18 T C -0.663 174.127 174.700 0.149 0.000 1.021 18 T CA -0.681 61.515 62.100 0.160 0.000 1.000 18 T CB 1.506 70.463 68.868 0.149 0.000 1.034 18 T HN 0.678 nan 8.240 nan 0.000 0.467 19 D N 1.186 121.670 120.400 0.141 0.000 2.494 19 D HA 0.514 5.154 4.640 -0.000 0.000 0.217 19 D C 0.716 177.082 176.300 0.110 0.000 1.153 19 D CA 0.997 55.058 54.000 0.101 0.000 0.954 19 D CB -0.558 40.283 40.800 0.069 0.000 1.034 19 D HN 1.220 nan 8.370 nan 0.000 0.518 20 G N 2.625 111.514 108.800 0.149 0.000 2.612 20 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.686 20 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.686 20 G C -0.628 174.367 174.900 0.159 0.000 1.274 20 G CA -0.846 44.346 45.100 0.152 0.000 0.849 20 G HN 0.540 nan 8.290 nan 0.000 0.595 21 K N 0.999 121.438 120.400 0.066 0.000 2.368 21 K HA 0.442 4.762 4.320 -0.000 0.000 0.282 21 K C -1.750 174.729 176.600 -0.201 0.000 1.035 21 K CA -0.995 55.107 56.287 -0.308 0.000 0.973 21 K CB 0.325 32.624 32.500 -0.335 0.000 0.957 21 K HN 0.287 nan 8.250 nan 0.000 0.474 22 P HA 0.013 nan 4.420 nan 0.000 0.272 22 P C -1.525 175.719 177.300 -0.094 0.000 1.240 22 P CA -0.173 62.874 63.100 -0.089 0.000 0.791 22 P CB 0.612 32.252 31.700 -0.100 0.000 0.978 23 Q N -1.630 118.152 119.800 -0.030 0.000 2.435 23 Q HA 0.435 4.775 4.340 -0.000 0.000 0.282 23 Q C -1.380 174.616 176.000 -0.008 0.000 1.020 23 Q CA -0.919 54.865 55.803 -0.032 0.000 0.820 23 Q CB 0.627 29.348 28.738 -0.029 0.000 1.436 23 Q HN 0.173 nan 8.270 nan 0.000 0.395 24 T N 2.216 116.763 114.554 -0.012 0.000 2.902 24 T HA -0.018 4.332 4.350 -0.000 0.000 0.301 24 T C -0.226 174.474 174.700 -0.000 0.000 1.012 24 T CA 0.235 62.333 62.100 -0.003 0.000 1.151 24 T CB 0.258 69.122 68.868 -0.007 0.000 0.946 24 T HN 0.517 nan 8.240 nan 0.000 0.542 25 D N 2.565 122.968 120.400 0.005 0.000 2.425 25 D HA -0.004 4.636 4.640 -0.000 0.000 0.247 25 D C 0.821 177.120 176.300 -0.002 0.000 1.147 25 D CA -0.385 53.615 54.000 0.001 0.000 0.879 25 D CB 0.611 41.413 40.800 0.002 0.000 1.179 25 D HN 0.339 nan 8.370 nan 0.000 0.456 26 N N 3.209 121.907 118.700 -0.004 0.000 2.381 26 N HA -0.114 4.626 4.740 -0.000 0.000 0.182 26 N C 0.711 176.219 175.510 -0.004 0.000 1.025 26 N CA 0.740 53.787 53.050 -0.004 0.000 0.888 26 N CB 0.218 38.702 38.487 -0.005 0.000 0.965 26 N HN 0.564 nan 8.380 nan 0.000 0.438 27 D N -0.646 119.752 120.400 -0.004 0.000 2.259 27 D HA -0.017 4.623 4.640 -0.000 0.000 0.216 27 D C 1.829 178.127 176.300 -0.003 0.000 0.961 27 D CA 1.307 55.305 54.000 -0.004 0.000 0.878 27 D CB 0.048 40.844 40.800 -0.006 0.000 1.009 27 D HN 0.376 nan 8.370 nan 0.000 0.490 28 T N -2.297 112.257 114.554 -0.001 0.000 3.015 28 T HA 0.419 4.769 4.350 -0.000 0.000 0.250 28 T C 1.153 175.854 174.700 0.003 0.000 1.057 28 T CA 0.627 62.727 62.100 0.001 0.000 1.066 28 T CB 1.133 70.002 68.868 0.002 0.000 0.959 28 T HN 0.299 nan 8.240 nan 0.000 0.488 32 S N 6.908 122.668 115.700 0.100 0.000 2.480 32 S HA 0.861 5.331 4.470 -0.000 0.000 0.286 32 S C -1.074 173.626 174.600 0.167 0.000 1.180 32 S CA -0.168 58.085 58.200 0.089 0.000 1.075 32 S CB 0.666 63.876 63.200 0.017 0.000 0.996 32 S HN 0.495 nan 8.310 nan 0.000 0.487 33 Y N 1.251 121.535 120.300 -0.027 0.000 2.638 33 Y HA 0.666 5.216 4.550 -0.000 0.000 0.335 33 Y C -1.323 174.570 175.900 -0.013 0.000 1.155 33 Y CA -1.350 56.735 58.100 -0.026 0.000 1.046 33 Y CB 0.722 39.164 38.460 -0.029 0.000 1.303 33 Y HN 0.468 nan 8.280 nan 0.000 0.460 34 K N 2.238 122.662 120.400 0.040 0.000 2.159 34 K HA 0.315 4.635 4.320 -0.000 0.000 0.266 34 K C -1.081 175.556 176.600 0.061 0.000 0.975 34 K CA -0.813 55.450 56.287 -0.041 0.000 0.865 34 K CB 1.303 33.809 32.500 0.009 0.000 1.087 34 K HN 0.839 nan 8.250 nan 0.000 0.446 35 D N 1.175 121.565 120.400 -0.017 0.000 2.447 35 D HA 0.148 4.788 4.640 -0.000 0.000 0.265 35 D C 1.084 177.420 176.300 0.060 0.000 1.250 35 D CA -0.505 53.541 54.000 0.077 0.000 1.046 35 D CB 0.403 41.221 40.800 0.030 0.000 1.095 35 D HN 0.380 nan 8.370 nan 0.000 0.555 36 A N 0.130 122.987 122.820 0.061 0.000 1.903 36 A HA -0.288 4.031 4.320 -0.000 0.000 0.219 36 A C 1.878 179.478 177.584 0.025 0.000 1.191 36 A CA 1.691 53.753 52.037 0.042 0.000 0.638 36 A CB -1.016 18.006 19.000 0.036 0.000 0.823 36 A HN 0.629 nan 8.150 nan 0.000 0.451 37 N N -0.772 117.938 118.700 0.016 0.000 2.520 37 N HA -0.012 4.728 4.740 -0.000 0.000 0.185 37 N C 1.209 176.719 175.510 0.000 0.000 1.068 37 N CA 1.281 54.335 53.050 0.005 0.000 0.911 37 N CB -0.082 38.404 38.487 -0.001 0.000 0.961 37 N HN 0.794 nan 8.380 nan 0.000 0.446 38 G N 0.569 109.370 108.800 0.001 0.000 2.141 38 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.242 38 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.242 38 G C -0.328 174.556 174.900 -0.027 0.000 0.982 38 G CA -0.250 44.847 45.100 -0.005 0.000 0.662 38 G HN 0.397 nan 8.290 nan 0.000 0.527 39 N N 0.603 119.278 118.700 -0.043 0.000 2.479 39 N HA 0.479 5.219 4.740 -0.000 0.000 0.285 39 N C 0.168 175.602 175.510 -0.126 0.000 1.075 39 N CA -0.480 52.529 53.050 -0.068 0.000 0.967 39 N CB 0.871 39.322 38.487 -0.060 0.000 1.137 39 N HN 0.241 nan 8.380 nan 0.000 0.472 40 K N 2.183 122.506 120.400 -0.129 0.000 2.401 40 K HA 0.125 4.445 4.320 -0.000 0.000 0.278 40 K C -0.195 176.240 176.600 -0.275 0.000 1.018 40 K CA -0.052 56.120 56.287 -0.191 0.000 0.981 40 K CB 0.461 32.889 32.500 -0.121 0.000 0.933 40 K HN 0.414 nan 8.250 nan 0.000 0.477 41 Q N 1.804 121.307 119.800 -0.494 0.000 2.484 41 Q HA 0.346 4.686 4.340 -0.000 0.000 0.285 41 Q C -1.014 174.749 176.000 -0.395 0.000 1.097 41 Q CA -0.803 54.679 55.803 -0.535 0.000 0.802 41 Q CB 2.467 30.648 28.738 -0.928 0.000 1.444 41 Q HN 0.519 nan 8.270 nan 0.000 0.429 42 Q N 0.778 120.504 119.800 -0.124 0.000 2.331 42 Q HA 0.710 5.050 4.340 -0.000 0.000 0.272 42 Q C -1.074 175.015 176.000 0.149 0.000 1.062 42 Q CA -0.471 55.360 55.803 0.046 0.000 0.806 42 Q CB 3.141 31.885 28.738 0.010 0.000 1.312 42 Q HN 0.576 nan 8.270 nan 0.000 0.431 43 I N 1.555 122.242 120.570 0.196 0.000 2.686 43 I HA 0.339 4.509 4.170 -0.000 0.000 0.295 43 I C -1.041 175.118 176.117 0.070 0.000 1.114 43 I CA -0.805 60.576 61.300 0.135 0.000 1.038 43 I CB 1.911 39.993 38.000 0.138 0.000 1.238 43 I HN 0.606 nan 8.210 nan 0.000 0.420 44 N N 5.773 124.499 118.700 0.043 0.000 2.454 44 N HA 0.029 4.769 4.740 -0.000 0.000 0.260 44 N C 0.913 176.431 175.510 0.014 0.000 1.218 44 N CA 0.494 53.559 53.050 0.025 0.000 0.904 44 N CB 1.130 39.628 38.487 0.019 0.000 1.065 44 N HN 0.696 nan 8.380 nan 0.000 0.462 45 R N 2.241 122.746 120.500 0.008 0.000 2.127 45 R HA -0.114 4.226 4.340 -0.000 0.000 0.238 45 R C 1.189 177.487 176.300 -0.002 0.000 1.134 45 R CA 1.782 57.880 56.100 -0.002 0.000 0.975 45 R CB -0.121 30.177 30.300 -0.004 0.000 0.865 45 R HN 0.585 nan 8.270 nan 0.000 0.447 46 T N 0.157 114.712 114.554 0.002 0.000 2.849 46 T HA -0.148 4.202 4.350 -0.000 0.000 0.270 46 T C 1.020 175.723 174.700 0.003 0.000 1.066 46 T CA 1.664 63.766 62.100 0.003 0.000 1.130 46 T CB -0.222 68.648 68.868 0.005 0.000 0.864 46 T HN 0.343 nan 8.240 nan 0.000 0.481 47 D N 0.618 121.020 120.400 0.003 0.000 2.340 47 D HA 0.031 4.671 4.640 -0.000 0.000 0.220 47 D C -0.135 176.164 176.300 -0.002 0.000 1.039 47 D CA 0.032 54.034 54.000 0.004 0.000 0.866 47 D CB 0.183 40.988 40.800 0.008 0.000 0.913 47 D HN 0.120 nan 8.370 nan 0.000 0.523 48 V N 1.659 121.567 119.914 -0.009 0.000 2.350 48 V HA 0.196 4.316 4.120 -0.000 0.000 0.276 48 V C 1.314 177.409 176.094 0.001 0.000 1.028 48 V CA -0.497 61.793 62.300 -0.017 0.000 0.860 48 V CB 1.592 33.390 31.823 -0.041 0.000 0.990 48 V HN -0.029 nan 8.190 nan 0.000 0.453 49 K N 3.978 124.390 120.400 0.020 0.000 2.099 49 K HA 0.089 4.409 4.320 -0.000 0.000 0.203 49 K C 0.624 177.247 176.600 0.039 0.000 1.047 49 K CA 0.986 57.291 56.287 0.030 0.000 0.963 49 K CB 0.488 33.011 32.500 0.039 0.000 0.759 49 K HN 0.926 nan 8.250 nan 0.000 0.451 53 A N 3.911 126.615 122.820 -0.193 0.000 2.520 53 A HA 0.401 4.721 4.320 -0.000 0.000 0.245 53 A C 0.910 178.332 177.584 -0.269 0.000 1.072 53 A CA 0.725 52.416 52.037 -0.576 0.000 0.761 53 A CB 0.325 18.991 19.000 -0.557 0.000 1.004 53 A HN 1.710 nan 8.150 nan 0.000 0.499 54 L N 1.818 122.893 121.223 -0.247 0.000 2.129 54 L HA -0.155 4.185 4.340 -0.000 0.000 0.212 54 L C 2.041 178.852 176.870 -0.098 0.000 1.087 54 L CA 2.545 57.311 54.840 -0.123 0.000 0.757 54 L CB -0.399 41.604 42.059 -0.092 0.000 0.896 54 L HN 0.885 nan 8.230 nan 0.000 0.434 55 E N -0.559 119.564 120.200 -0.128 0.000 2.333 55 E HA -0.177 4.173 4.350 -0.000 0.000 0.198 55 E C 1.650 178.211 176.600 -0.064 0.000 1.007 55 E CA 1.268 57.615 56.400 -0.088 0.000 0.845 55 E CB -0.065 29.575 29.700 -0.100 0.000 0.766 55 E HN 0.629 nan 8.360 nan 0.000 0.507 56 N N -0.888 117.771 118.700 -0.068 0.000 2.439 56 N HA 0.094 4.834 4.740 -0.000 0.000 0.176 56 N C 0.182 175.683 175.510 -0.016 0.000 1.029 56 N CA -0.046 52.981 53.050 -0.038 0.000 0.886 56 N CB -0.051 38.414 38.487 -0.037 0.000 1.057 56 N HN 0.118 nan 8.380 nan 0.000 0.437 57 L N 0.000 121.218 121.223 -0.008 0.000 2.949 57 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 57 L CA 0.000 54.853 54.840 0.022 0.000 0.813 57 L CB 0.000 42.089 42.059 0.049 0.000 0.961 57 L HN 0.000 nan 8.230 nan 0.000 0.502