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 2v3b_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRKWQCVVCG FIYDEALGLP EEGIPAGTRW EDIPADWVCP DCGVGKIDFE DATA SEQUENCE MIE 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 0.000 176.334 176.300 0.056 0.000 1.140 1 M CA 0.000 55.338 55.300 0.064 0.000 0.988 1 M CB 0.000 32.618 32.600 0.029 0.000 1.302 2 R N 0.634 121.200 120.500 0.110 0.000 2.837 2 R HA 0.777 5.118 4.340 0.000 0.000 0.271 2 R C -0.739 175.597 176.300 0.061 0.000 0.993 2 R CA -1.041 55.082 56.100 0.038 0.000 0.931 2 R CB 2.990 33.299 30.300 0.015 0.000 1.206 2 R HN 0.488 nan 8.270 nan 0.000 0.474 3 K N 1.107 121.454 120.400 -0.087 0.000 2.206 3 K HA 0.330 4.650 4.320 0.000 0.000 0.264 3 K C -1.328 175.177 176.600 -0.159 0.000 0.967 3 K CA -0.393 55.876 56.287 -0.031 0.000 0.844 3 K CB 1.212 33.672 32.500 -0.066 0.000 1.099 3 K HN 0.323 nan 8.250 nan 0.000 0.441 4 W N 1.966 123.277 121.300 0.019 0.000 2.587 4 W HA 0.328 4.988 4.660 -0.001 0.000 0.324 4 W C -0.205 176.402 176.519 0.146 0.000 1.040 4 W CA -0.490 56.825 57.345 -0.050 0.000 1.222 4 W CB 1.532 30.741 29.460 -0.419 0.000 1.381 4 W HN 0.418 nan 8.180 nan 0.000 0.483 5 Q N 2.508 122.454 119.800 0.243 0.000 2.316 5 Q HA 0.442 4.782 4.340 0.000 0.000 0.264 5 Q C -0.476 175.452 176.000 -0.120 0.000 0.987 5 Q CA -0.697 55.187 55.803 0.135 0.000 0.852 5 Q CB 1.756 30.497 28.738 0.005 0.000 1.287 5 Q HN 0.668 nan 8.270 nan 0.000 0.448 6 C N 4.503 123.521 119.300 -0.470 0.000 2.638 6 C HA 0.107 4.567 4.460 0.000 0.000 0.410 6 C C 1.561 176.328 174.990 -0.372 0.000 1.404 6 C CA -0.322 58.103 59.018 -0.988 0.000 1.651 6 C CB -0.733 26.567 27.740 -0.733 0.000 2.495 6 C HN 0.844 nan 8.230 nan 0.000 0.606 7 V N 6.511 126.249 119.914 -0.293 0.000 3.141 7 V HA -0.090 4.030 4.120 0.000 0.000 0.265 7 V C 1.813 177.849 176.094 -0.096 0.000 1.126 7 V CA 1.375 63.598 62.300 -0.129 0.000 1.141 7 V CB -0.420 31.363 31.823 -0.066 0.000 0.743 7 V HN 0.922 nan 8.190 nan 0.000 0.492 8 V N 0.013 119.855 119.914 -0.120 0.000 2.374 8 V HA -0.132 3.988 4.120 0.000 0.000 0.241 8 V C 2.215 178.284 176.094 -0.041 0.000 1.034 8 V CA 2.017 64.278 62.300 -0.065 0.000 1.037 8 V CB 0.328 32.120 31.823 -0.051 0.000 0.682 8 V HN 0.814 nan 8.190 nan 0.000 0.463 9 C N -1.321 117.957 119.300 -0.037 0.000 3.364 9 C HA 0.682 5.142 4.460 0.000 0.000 0.340 9 C C 1.792 176.803 174.990 0.034 0.000 1.336 9 C CA 0.191 59.216 59.018 0.011 0.000 1.778 9 C CB 0.382 28.145 27.740 0.037 0.000 2.398 9 C HN 0.915 nan 8.230 nan 0.000 0.667 10 G N 0.587 109.398 108.800 0.018 0.000 2.159 10 G HA2 -0.203 3.757 3.960 0.000 0.000 0.227 10 G HA3 -0.203 3.757 3.960 0.000 0.000 0.227 10 G C -0.202 174.759 174.900 0.101 0.000 0.986 10 G CA 0.109 45.227 45.100 0.030 0.000 0.651 10 G HN 0.830 nan 8.290 nan 0.000 0.523 11 F N 1.760 121.738 119.950 0.046 0.000 2.602 11 F HA 0.508 5.035 4.527 -0.001 0.000 0.385 11 F C 0.711 176.678 175.800 0.279 0.000 1.063 11 F CA -0.130 57.976 58.000 0.178 0.000 1.233 11 F CB 0.282 39.445 39.000 0.272 0.000 1.067 11 F HN 0.101 nan 8.300 nan 0.000 0.564 12 I N 8.303 128.590 120.570 -0.473 0.000 2.312 12 I HA 0.096 4.266 4.170 0.000 0.000 0.290 12 I C -1.000 174.903 176.117 -0.357 0.000 1.008 12 I CA -0.804 60.358 61.300 -0.230 0.000 1.226 12 I CB 0.728 38.637 38.000 -0.152 0.000 1.371 12 I HN 0.544 nan 8.210 nan 0.000 0.468 13 Y N 6.766 127.123 120.300 0.096 0.000 2.365 13 Y HA 0.246 4.796 4.550 -0.000 0.000 0.340 13 Y C -0.225 175.783 175.900 0.180 0.000 1.016 13 Y CA -0.369 57.865 58.100 0.223 0.000 1.196 13 Y CB 0.675 39.410 38.460 0.457 0.000 1.167 13 Y HN 0.455 nan 8.280 nan 0.000 0.509 14 D N 5.535 125.596 120.400 -0.566 0.000 2.392 14 D HA 0.126 4.766 4.640 0.000 0.000 0.228 14 D C 0.480 176.403 176.300 -0.629 0.000 1.074 14 D CA -0.098 53.663 54.000 -0.400 0.000 0.838 14 D CB 1.161 41.819 40.800 -0.236 0.000 1.067 14 D HN 0.854 nan 8.370 nan 0.000 0.511 15 E N 2.140 122.182 120.200 -0.264 0.000 2.160 15 E HA -0.218 4.132 4.350 0.000 0.000 0.195 15 E C 1.700 178.260 176.600 -0.068 0.000 0.991 15 E CA 1.170 57.539 56.400 -0.052 0.000 0.810 15 E CB 0.189 30.021 29.700 0.220 0.000 0.742 15 E HN 0.596 nan 8.360 nan 0.000 0.466 16 A N 0.729 123.505 122.820 -0.073 0.000 1.933 16 A HA -0.150 4.170 4.320 0.000 0.000 0.218 16 A C 2.096 179.641 177.584 -0.065 0.000 1.175 16 A CA 1.133 53.141 52.037 -0.049 0.000 0.628 16 A CB -0.360 18.615 19.000 -0.041 0.000 0.814 16 A HN 0.140 nan 8.150 nan 0.000 0.444 17 L N -1.736 119.416 121.223 -0.119 0.000 2.298 17 L HA 0.283 4.623 4.340 0.000 0.000 0.209 17 L C 1.606 178.429 176.870 -0.078 0.000 1.084 17 L CA 0.366 55.151 54.840 -0.091 0.000 0.816 17 L CB -0.997 41.004 42.059 -0.097 0.000 0.967 17 L HN 0.614 nan 8.230 nan 0.000 0.460 18 G N 0.920 109.622 108.800 -0.164 0.000 2.749 18 G HA2 -0.295 3.665 3.960 0.000 0.000 0.242 18 G HA3 -0.295 3.665 3.960 0.000 0.000 0.242 18 G C -0.426 174.523 174.900 0.081 0.000 1.364 18 G CA -0.383 44.704 45.100 -0.020 0.000 0.888 18 G HN 0.146 nan 8.290 nan 0.000 0.566 19 L N 0.875 122.231 121.223 0.222 0.000 2.556 19 L HA 0.291 4.631 4.340 0.000 0.000 0.243 19 L C -1.685 175.277 176.870 0.152 0.000 1.331 19 L CA -1.548 53.431 54.840 0.232 0.000 0.927 19 L CB 2.053 44.336 42.059 0.374 0.000 1.219 19 L HN 0.306 nan 8.230 nan 0.000 0.490 20 P HA -0.163 nan 4.420 nan 0.000 0.219 20 P C 0.731 178.072 177.300 0.070 0.000 1.146 20 P CA 1.180 64.322 63.100 0.070 0.000 0.808 20 P CB 0.280 32.012 31.700 0.053 0.000 0.779 21 E N -0.814 119.438 120.200 0.087 0.000 2.370 21 E HA 0.078 4.428 4.350 0.000 0.000 0.194 21 E C 0.688 177.337 176.600 0.081 0.000 1.057 21 E CA 0.235 56.680 56.400 0.075 0.000 1.011 21 E CB 0.163 29.907 29.700 0.073 0.000 1.132 21 E HN 0.430 nan 8.360 nan 0.000 0.450 22 E N -0.878 119.377 120.200 0.091 0.000 2.555 22 E HA 0.182 4.532 4.350 0.000 0.000 0.209 22 E C 0.472 177.120 176.600 0.081 0.000 0.847 22 E CA 0.006 56.466 56.400 0.099 0.000 1.438 22 E CB 1.432 31.227 29.700 0.158 0.000 1.420 22 E HN 0.073 nan 8.360 nan 0.000 0.755 23 G N 1.342 110.178 108.800 0.061 0.000 2.733 23 G HA2 0.590 4.550 3.960 0.000 0.000 0.289 23 G HA3 0.590 4.550 3.960 0.000 0.000 0.289 23 G C -1.201 173.717 174.900 0.029 0.000 1.473 23 G CA -0.453 44.681 45.100 0.056 0.000 1.123 23 G HN -0.036 nan 8.290 nan 0.000 0.544 24 I N 3.604 124.199 120.570 0.041 0.000 2.382 24 I HA 0.296 4.466 4.170 0.000 0.000 0.285 24 I C -2.218 173.925 176.117 0.043 0.000 1.007 24 I CA -2.289 59.016 61.300 0.008 0.000 1.142 24 I CB 2.943 40.919 38.000 -0.041 0.000 1.289 24 I HN 0.213 nan 8.210 nan 0.000 0.453 25 P HA 0.054 nan 4.420 nan 0.000 0.270 25 P C -0.481 176.838 177.300 0.032 0.000 1.223 25 P CA -0.361 62.753 63.100 0.023 0.000 0.785 25 P CB 0.542 32.247 31.700 0.008 0.000 0.923 26 A N 1.684 124.516 122.820 0.020 0.000 2.492 26 A HA 0.448 4.768 4.320 0.000 0.000 0.254 26 A C 1.375 178.968 177.584 0.014 0.000 1.091 26 A CA 0.725 52.767 52.037 0.009 0.000 0.768 26 A CB -1.459 17.541 19.000 0.001 0.000 1.028 26 A HN 0.861 nan 8.150 nan 0.000 0.498 27 G N 2.158 110.968 108.800 0.018 0.000 2.159 27 G HA2 -0.182 3.778 3.960 0.000 0.000 0.227 27 G HA3 -0.182 3.778 3.960 0.000 0.000 0.227 27 G C 0.307 175.239 174.900 0.054 0.000 0.986 27 G CA 0.203 45.322 45.100 0.032 0.000 0.651 27 G HN 1.162 nan 8.290 nan 0.000 0.523 28 T N 1.957 116.556 114.554 0.075 0.000 2.779 28 T HA 0.462 4.812 4.350 0.000 0.000 0.296 28 T C 0.889 175.669 174.700 0.132 0.000 0.938 28 T CA -0.094 62.048 62.100 0.069 0.000 1.119 28 T CB 1.016 69.907 68.868 0.038 0.000 0.891 28 T HN 0.430 nan 8.240 nan 0.000 0.526 29 R N 1.769 122.312 120.500 0.072 0.000 2.641 29 R HA 0.069 4.409 4.340 0.000 0.000 0.269 29 R C 1.347 177.645 176.300 -0.003 0.000 1.074 29 R CA -0.559 55.610 56.100 0.115 0.000 1.133 29 R CB 0.532 30.884 30.300 0.086 0.000 1.029 29 R HN 0.770 nan 8.270 nan 0.000 0.488 30 W N 2.563 123.736 121.300 -0.210 0.000 2.338 30 W HA -0.248 4.412 4.660 0.000 0.000 0.304 30 W C 0.589 176.787 176.519 -0.535 0.000 1.212 30 W CA 1.754 58.708 57.345 -0.651 0.000 1.264 30 W CB 0.232 28.856 29.460 -1.393 0.000 1.142 30 W HN 0.670 nan 8.180 nan 0.000 0.512 31 E N 0.086 120.126 120.200 -0.266 0.000 2.204 31 E HA -0.171 4.179 4.350 0.000 0.000 0.194 31 E C 1.212 177.632 176.600 -0.301 0.000 0.989 31 E CA 1.370 57.614 56.400 -0.261 0.000 0.824 31 E CB -0.427 29.235 29.700 -0.063 0.000 0.756 31 E HN 0.145 nan 8.360 nan 0.000 0.477 32 D N -0.258 119.974 120.400 -0.280 0.000 2.342 32 D HA 0.100 4.740 4.640 0.000 0.000 0.221 32 D C -0.054 176.040 176.300 -0.343 0.000 1.101 32 D CA 0.086 53.941 54.000 -0.242 0.000 0.837 32 D CB 0.282 40.996 40.800 -0.143 0.000 0.938 32 D HN 0.193 nan 8.370 nan 0.000 0.508 33 I N 2.025 122.258 120.570 -0.562 0.000 2.365 33 I HA 0.154 4.324 4.170 0.000 0.000 0.291 33 I C -2.038 173.741 176.117 -0.565 0.000 1.004 33 I CA -2.030 58.842 61.300 -0.713 0.000 1.311 33 I CB 1.118 38.357 38.000 -1.268 0.000 1.401 33 I HN -0.366 nan 8.210 nan 0.000 0.491 34 P HA -0.082 nan 4.420 nan 0.000 0.264 34 P C 0.293 177.472 177.300 -0.203 0.000 1.179 34 P CA 0.136 63.103 63.100 -0.222 0.000 0.763 34 P CB 0.692 32.319 31.700 -0.122 0.000 0.806 35 A N 2.944 125.672 122.820 -0.153 0.000 1.972 35 A HA -0.187 4.133 4.320 0.000 0.000 0.219 35 A C 1.585 179.133 177.584 -0.061 0.000 1.169 35 A CA 1.704 53.667 52.037 -0.123 0.000 0.635 35 A CB -0.910 18.037 19.000 -0.089 0.000 0.810 35 A HN 0.468 nan 8.150 nan 0.000 0.446 36 D N -2.083 118.294 120.400 -0.037 0.000 2.363 36 D HA -0.023 4.617 4.640 0.000 0.000 0.220 36 D C 0.327 176.625 176.300 -0.004 0.000 0.994 36 D CA 0.007 53.994 54.000 -0.021 0.000 0.890 36 D CB -0.228 40.556 40.800 -0.026 0.000 0.906 36 D HN 0.648 nan 8.370 nan 0.000 0.530 37 W N 2.101 123.283 121.300 -0.197 0.000 2.223 37 W HA 0.175 4.835 4.660 -0.000 0.000 0.334 37 W C 0.137 176.550 176.519 -0.177 0.000 1.334 37 W CA -0.281 56.932 57.345 -0.219 0.000 1.246 37 W CB 0.561 29.815 29.460 -0.343 0.000 1.184 37 W HN -0.246 nan 8.180 nan 0.000 0.563 38 V N 4.928 124.276 119.914 -0.944 0.000 2.960 38 V HA 0.433 4.553 4.120 0.000 0.000 0.315 38 V C -0.137 175.103 176.094 -1.424 0.000 1.087 38 V CA -1.909 59.875 62.300 -0.859 0.000 0.982 38 V CB 0.645 32.219 31.823 -0.415 0.000 1.039 38 V HN 0.770 nan 8.190 nan 0.000 0.437 39 C N 5.145 124.003 119.300 -0.737 0.000 2.517 39 C HA 0.288 4.748 4.460 0.000 0.000 0.403 39 C C -0.567 174.093 174.990 -0.551 0.000 1.467 39 C CA -0.078 58.655 59.018 -0.475 0.000 1.542 39 C CB 0.041 27.831 27.740 0.084 0.000 2.482 39 C HN 0.916 nan 8.230 nan 0.000 0.610 40 P HA 0.009 nan 4.420 nan 0.000 0.226 40 P C 0.574 177.694 177.300 -0.299 0.000 1.153 40 P CA 1.276 64.100 63.100 -0.460 0.000 0.777 40 P CB 0.113 31.555 31.700 -0.429 0.000 0.794 41 D N -1.991 118.233 120.400 -0.292 0.000 2.380 41 D HA -0.001 4.639 4.640 0.000 0.000 0.212 41 D C 1.519 177.786 176.300 -0.055 0.000 1.021 41 D CA 0.723 54.668 54.000 -0.092 0.000 0.884 41 D CB -0.203 40.628 40.800 0.051 0.000 1.001 41 D HN 0.278 nan 8.370 nan 0.000 0.506 42 C N -2.748 116.507 119.300 -0.076 0.000 3.919 42 C HA 0.665 5.125 4.460 0.000 0.000 0.422 42 C C 1.703 176.652 174.990 -0.069 0.000 1.533 42 C CA 0.534 59.521 59.018 -0.051 0.000 2.014 42 C CB 0.571 28.298 27.740 -0.023 0.000 2.967 42 C HN 0.311 nan 8.230 nan 0.000 0.692 43 G N 1.736 110.469 108.800 -0.112 0.000 2.157 43 G HA2 -0.120 3.840 3.960 0.000 0.000 0.248 43 G HA3 -0.120 3.840 3.960 0.000 0.000 0.248 43 G C 0.045 174.893 174.900 -0.086 0.000 0.979 43 G CA 0.694 45.715 45.100 -0.131 0.000 0.650 43 G HN 1.833 nan 8.290 nan 0.000 0.529 44 V N -0.641 119.258 119.914 -0.025 0.000 3.185 44 V HA 0.813 4.933 4.120 0.000 0.000 0.305 44 V C 1.389 177.536 176.094 0.089 0.000 1.090 44 V CA 0.140 62.464 62.300 0.039 0.000 1.107 44 V CB 0.946 32.808 31.823 0.065 0.000 1.061 44 V HN 1.215 nan 8.190 nan 0.000 0.480 45 G N 1.101 109.972 108.800 0.118 0.000 2.588 45 G HA2 0.256 4.216 3.960 0.000 0.000 0.278 45 G HA3 0.256 4.216 3.960 0.000 0.000 0.278 45 G C 0.460 175.570 174.900 0.349 0.000 1.307 45 G CA -0.485 44.702 45.100 0.146 0.000 1.016 45 G HN 0.873 nan 8.290 nan 0.000 0.503 46 K N -0.817 119.766 120.400 0.305 0.000 2.283 46 K HA -0.000 4.320 4.320 0.000 0.000 0.202 46 K C 2.222 179.167 176.600 0.574 0.000 1.048 46 K CA 0.363 56.935 56.287 0.476 0.000 0.948 46 K CB -0.088 32.493 32.500 0.134 0.000 0.742 46 K HN 0.433 nan 8.250 nan 0.000 0.458 47 I N 1.467 122.255 120.570 0.364 0.000 2.454 47 I HA -0.224 3.946 4.170 0.000 0.000 0.254 47 I C 0.522 176.823 176.117 0.307 0.000 1.156 47 I CA 1.378 62.852 61.300 0.291 0.000 1.433 47 I CB 0.182 38.289 38.000 0.178 0.000 1.082 47 I HN 0.066 nan 8.210 nan 0.000 0.432 48 D N 0.171 120.783 120.400 0.354 0.000 2.370 48 D HA 0.125 4.765 4.640 0.000 0.000 0.230 48 D C -0.555 175.832 176.300 0.145 0.000 1.143 48 D CA 0.351 54.479 54.000 0.212 0.000 0.834 48 D CB -0.028 40.838 40.800 0.109 0.000 0.944 48 D HN 0.100 nan 8.370 nan 0.000 0.504 49 F N 1.054 121.137 119.950 0.221 0.000 2.480 49 F HA 0.312 4.840 4.527 0.002 0.000 0.329 49 F C 0.596 176.485 175.800 0.148 0.000 1.091 49 F CA -1.157 56.938 58.000 0.158 0.000 0.972 49 F CB 1.539 40.559 39.000 0.034 0.000 1.150 49 F HN -0.208 nan 8.300 nan 0.000 0.467 50 E N 2.847 123.186 120.200 0.231 0.000 2.293 50 E HA 0.405 4.755 4.350 0.000 0.000 0.270 50 E C -1.114 175.366 176.600 -0.199 0.000 0.879 50 E CA -1.113 55.338 56.400 0.086 0.000 0.756 50 E CB 2.293 31.994 29.700 0.001 0.000 1.208 50 E HN 0.525 nan 8.360 nan 0.000 0.428 51 M N 5.502 124.655 119.600 -0.746 0.000 2.184 51 M HA 0.178 4.658 4.480 0.000 0.000 0.351 51 M C -0.052 175.894 176.300 -0.590 0.000 1.395 51 M CA 0.014 54.553 55.300 -1.269 0.000 1.117 51 M CB 0.300 31.783 32.600 -1.863 0.000 1.708 51 M HN 0.967 nan 8.290 nan 0.000 0.468 52 I N 1.223 121.528 120.570 -0.441 0.000 2.947 52 I HA 0.327 4.497 4.170 0.000 0.000 0.263 52 I C 0.457 176.446 176.117 -0.214 0.000 1.130 52 I CA 0.172 61.322 61.300 -0.250 0.000 1.448 52 I CB 0.216 38.120 38.000 -0.159 0.000 1.222 52 I HN 0.482 nan 8.210 nan 0.000 0.453 53 E N 0.000 120.066 120.200 -0.223 0.000 0.000 53 E HA 0.000 4.350 4.350 0.000 0.000 0.000 53 E CA 0.000 56.301 56.400 -0.165 0.000 0.000 53 E CB 0.000 29.635 29.700 -0.109 0.000 0.000 53 E HN 0.000 nan 8.360 nan 0.000 0.000