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 2occ_1_K DATA FIRST_RESID 6 DATA SEQUENCE APDFHDKYGN AVLASGATFC VAVWVYMATQ IGIEWNPSPV GRVTPKEWR 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.572 177.584 -0.020 0.000 1.274 6 A CA 0.000 52.029 52.037 -0.014 0.000 0.836 6 A CB 0.000 18.994 19.000 -0.009 0.000 0.831 7 P HA 0.593 nan 4.420 nan 0.000 0.293 7 P C -1.411 175.851 177.300 -0.063 0.000 1.300 7 P CA -0.026 63.042 63.100 -0.054 0.000 0.792 7 P CB 1.280 32.933 31.700 -0.078 0.000 0.925 8 D N 0.925 121.289 120.400 -0.059 0.000 2.387 8 D HA 0.042 4.682 4.640 -0.000 0.000 0.255 8 D C 0.884 177.119 176.300 -0.109 0.000 1.081 8 D CA -0.915 53.046 54.000 -0.065 0.000 0.994 8 D CB 0.375 41.139 40.800 -0.059 0.000 1.127 8 D HN 0.216 nan 8.370 nan 0.000 0.513 9 F N 0.624 120.425 119.950 -0.249 0.000 2.111 9 F HA -0.329 4.198 4.527 -0.000 0.000 0.300 9 F C 1.996 177.728 175.800 -0.114 0.000 1.088 9 F CA 2.052 59.964 58.000 -0.146 0.000 1.243 9 F CB -0.173 38.726 39.000 -0.167 0.000 0.996 9 F HN 0.383 nan 8.300 nan 0.000 0.483 10 H N -0.527 118.746 119.070 0.339 0.000 2.395 10 H HA -0.089 4.467 4.556 0.000 0.000 0.299 10 H C 2.007 177.353 175.328 0.031 0.000 1.070 10 H CA 1.391 57.571 56.048 0.219 0.000 1.356 10 H CB -0.883 28.991 29.762 0.186 0.000 1.401 10 H HN 0.334 nan 8.280 nan 0.000 0.524 11 D N 1.225 121.649 120.400 0.041 0.000 2.117 11 D HA -0.094 4.546 4.640 -0.000 0.000 0.197 11 D C 1.978 178.190 176.300 -0.146 0.000 0.987 11 D CA 0.966 54.945 54.000 -0.035 0.000 0.829 11 D CB 0.188 40.958 40.800 -0.050 0.000 0.961 11 D HN 0.427 nan 8.370 nan 0.000 0.460 12 K N -0.061 120.141 120.400 -0.330 0.000 1.980 12 K HA -0.087 4.233 4.320 -0.000 0.000 0.208 12 K C 2.080 178.363 176.600 -0.530 0.000 1.043 12 K CA 0.988 56.923 56.287 -0.586 0.000 0.938 12 K CB -0.264 31.532 32.500 -1.172 0.000 0.724 12 K HN 0.197 nan 8.250 nan 0.000 0.438 13 Y N 0.539 120.667 120.300 -0.285 0.000 2.500 13 Y HA 0.187 4.737 4.550 -0.000 0.000 0.270 13 Y C 2.293 178.151 175.900 -0.070 0.000 1.134 13 Y CA 0.069 58.014 58.100 -0.259 0.000 1.293 13 Y CB -0.880 37.238 38.460 -0.569 0.000 1.063 13 Y HN 0.154 nan 8.280 nan 0.000 0.534 14 G N 1.361 110.244 108.800 0.138 0.000 2.574 14 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.220 14 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.220 14 G C 1.710 176.678 174.900 0.113 0.000 1.173 14 G CA 1.600 46.809 45.100 0.181 0.000 0.772 14 G HN 0.339 nan 8.290 nan 0.000 0.585 15 N N 1.158 119.899 118.700 0.068 0.000 2.166 15 N HA -0.094 4.646 4.740 -0.000 0.000 0.186 15 N C 2.555 178.099 175.510 0.057 0.000 1.019 15 N CA 1.328 54.407 53.050 0.050 0.000 0.856 15 N CB -0.398 38.104 38.487 0.025 0.000 0.993 15 N HN 0.369 nan 8.380 nan 0.000 0.426 16 A N 1.131 123.990 122.820 0.066 0.000 1.855 16 A HA -0.062 4.258 4.320 -0.000 0.000 0.215 16 A C 2.586 180.214 177.584 0.074 0.000 1.191 16 A CA 1.246 53.322 52.037 0.065 0.000 0.613 16 A CB -0.946 18.099 19.000 0.075 0.000 0.829 16 A HN 0.067 nan 8.150 nan 0.000 0.442 17 V N -0.044 119.931 119.914 0.102 0.000 2.250 17 V HA -0.295 3.825 4.120 -0.000 0.000 0.250 17 V C 2.542 178.691 176.094 0.092 0.000 1.060 17 V CA 2.273 64.639 62.300 0.111 0.000 1.030 17 V CB -0.912 31.019 31.823 0.180 0.000 0.643 17 V HN 0.603 nan 8.190 nan 0.000 0.445 18 L N 0.517 121.793 121.223 0.088 0.000 1.989 18 L HA -0.137 4.203 4.340 -0.000 0.000 0.211 18 L C 2.410 179.319 176.870 0.065 0.000 1.071 18 L CA 2.592 57.474 54.840 0.069 0.000 0.749 18 L CB -1.058 41.035 42.059 0.057 0.000 0.890 18 L HN 0.241 nan 8.230 nan 0.000 0.431 19 A N -0.943 121.913 122.820 0.060 0.000 1.841 19 A HA -0.185 4.135 4.320 -0.000 0.000 0.214 19 A C 2.410 180.037 177.584 0.072 0.000 1.195 19 A CA 2.190 54.261 52.037 0.057 0.000 0.611 19 A CB -1.235 17.793 19.000 0.047 0.000 0.835 19 A HN 0.644 nan 8.150 nan 0.000 0.443 20 S N -0.304 115.438 115.700 0.070 0.000 2.399 20 S HA 0.000 4.470 4.470 -0.000 0.000 0.231 20 S C 1.965 176.638 174.600 0.120 0.000 1.022 20 S CA 1.259 59.507 58.200 0.080 0.000 0.983 20 S CB -1.033 62.195 63.200 0.047 0.000 0.803 20 S HN 0.699 nan 8.310 nan 0.000 0.480 21 G N 1.542 110.409 108.800 0.110 0.000 2.394 21 G HA2 0.144 4.104 3.960 -0.000 0.000 0.215 21 G HA3 0.144 4.104 3.960 -0.000 0.000 0.215 21 G C 1.651 176.663 174.900 0.186 0.000 1.165 21 G CA 0.660 45.852 45.100 0.153 0.000 0.784 21 G HN 0.723 nan 8.290 nan 0.000 0.535 22 A N 0.361 123.254 122.820 0.122 0.000 1.877 22 A HA -0.016 4.304 4.320 -0.000 0.000 0.216 22 A C 2.523 180.170 177.584 0.105 0.000 1.186 22 A CA 2.470 54.563 52.037 0.093 0.000 0.620 22 A CB -1.009 18.027 19.000 0.060 0.000 0.822 22 A HN 0.283 nan 8.150 nan 0.000 0.443 23 T N -0.750 113.875 114.554 0.119 0.000 2.708 23 T HA -0.138 4.212 4.350 -0.000 0.000 0.266 23 T C 1.624 176.420 174.700 0.160 0.000 1.037 23 T CA 1.648 63.819 62.100 0.117 0.000 1.146 23 T CB -0.415 68.519 68.868 0.109 0.000 0.865 23 T HN 0.505 nan 8.240 nan 0.000 0.435 24 F N 1.112 121.096 119.950 0.058 0.000 2.134 24 F HA -0.146 4.381 4.527 0.000 0.000 0.299 24 F C 2.614 178.481 175.800 0.112 0.000 1.097 24 F CA 0.754 58.795 58.000 0.069 0.000 1.264 24 F CB -0.955 38.080 39.000 0.059 0.000 1.001 24 F HN 0.234 nan 8.300 nan 0.000 0.479 25 C N 0.029 119.367 119.300 0.063 0.000 2.413 25 C HA -0.168 4.292 4.460 -0.000 0.000 0.278 25 C C 2.771 177.787 174.990 0.044 0.000 1.224 25 C CA 1.724 60.749 59.018 0.012 0.000 1.732 25 C CB -1.305 26.483 27.740 0.079 0.000 2.050 25 C HN 0.407 nan 8.230 nan 0.000 0.463 26 V N 1.798 121.737 119.914 0.042 0.000 2.392 26 V HA -0.183 3.937 4.120 -0.000 0.000 0.249 26 V C 2.821 178.959 176.094 0.073 0.000 1.059 26 V CA 2.319 64.657 62.300 0.062 0.000 1.051 26 V CB -1.503 30.345 31.823 0.041 0.000 0.658 26 V HN 0.727 nan 8.190 nan 0.000 0.455 27 A N 0.193 123.023 122.820 0.017 0.000 1.855 27 A HA -0.129 4.191 4.320 -0.000 0.000 0.215 27 A C 2.367 179.946 177.584 -0.007 0.000 1.191 27 A CA 2.026 54.070 52.037 0.011 0.000 0.613 27 A CB -0.751 18.246 19.000 -0.005 0.000 0.829 27 A HN 0.352 nan 8.150 nan 0.000 0.442 28 V N -2.271 117.547 119.914 -0.160 0.000 2.407 28 V HA -0.289 3.831 4.120 -0.000 0.000 0.248 28 V C 2.267 178.312 176.094 -0.082 0.000 1.055 28 V CA 1.785 63.971 62.300 -0.191 0.000 1.049 28 V CB -1.245 30.312 31.823 -0.444 0.000 0.662 28 V HN 0.734 nan 8.190 nan 0.000 0.455 29 W N -0.038 121.223 121.300 -0.065 0.000 2.379 29 W HA -0.093 4.567 4.660 -0.000 0.000 0.307 29 W C 2.546 179.096 176.519 0.051 0.000 1.200 29 W CA 1.595 58.943 57.345 0.006 0.000 1.297 29 W CB -0.927 28.523 29.460 -0.016 0.000 1.140 29 W HN -0.039 nan 8.180 nan 0.000 0.507 30 V N -0.284 119.761 119.914 0.218 0.000 2.332 30 V HA -0.357 3.763 4.120 -0.000 0.000 0.248 30 V C 1.867 178.040 176.094 0.131 0.000 1.055 30 V CA 2.164 64.552 62.300 0.145 0.000 1.038 30 V CB -1.205 30.683 31.823 0.109 0.000 0.651 30 V HN 0.284 nan 8.190 nan 0.000 0.450 31 Y N 0.009 120.313 120.300 0.007 0.000 2.114 31 Y HA -0.297 4.253 4.550 -0.000 0.000 0.284 31 Y C 2.602 178.493 175.900 -0.014 0.000 1.143 31 Y CA 2.476 60.570 58.100 -0.010 0.000 1.135 31 Y CB -0.249 38.189 38.460 -0.038 0.000 0.980 31 Y HN 0.161 nan 8.280 nan 0.000 0.499 32 M N 0.122 119.754 119.600 0.054 0.000 2.149 32 M HA -0.193 4.287 4.480 -0.000 0.000 0.261 32 M C 2.026 178.304 176.300 -0.038 0.000 1.064 32 M CA 2.172 57.419 55.300 -0.089 0.000 1.102 32 M CB -0.464 32.028 32.600 -0.180 0.000 1.369 32 M HN 0.466 nan 8.290 nan 0.000 0.408 33 A N -0.643 122.242 122.820 0.108 0.000 2.168 33 A HA -0.061 4.259 4.320 -0.000 0.000 0.215 33 A C 1.781 179.552 177.584 0.311 0.000 1.152 33 A CA 1.740 53.992 52.037 0.358 0.000 0.716 33 A CB -0.632 18.544 19.000 0.293 0.000 0.794 33 A HN 0.730 nan 8.150 nan 0.000 0.465 34 T N -6.287 108.309 114.554 0.070 0.000 3.028 34 T HA 0.109 4.459 4.350 -0.000 0.000 0.262 34 T C 1.348 175.991 174.700 -0.095 0.000 0.916 34 T CA 0.102 62.221 62.100 0.032 0.000 0.873 34 T CB 0.039 68.916 68.868 0.015 0.000 1.232 34 T HN 0.194 nan 8.240 nan 0.000 0.529 35 Q N 1.312 120.934 119.800 -0.297 0.000 2.392 35 Q HA 0.411 4.751 4.340 -0.000 0.000 0.219 35 Q C 1.281 177.060 176.000 -0.369 0.000 0.895 35 Q CA 0.215 55.771 55.803 -0.411 0.000 0.929 35 Q CB 0.671 28.944 28.738 -0.775 0.000 1.077 35 Q HN 0.778 nan 8.270 nan 0.000 0.532 36 I N -3.161 117.193 120.570 -0.360 0.000 3.078 36 I HA 0.565 4.735 4.170 -0.000 0.000 0.318 36 I C 1.009 177.037 176.117 -0.147 0.000 1.016 36 I CA -0.747 60.424 61.300 -0.216 0.000 1.130 36 I CB 0.764 38.655 38.000 -0.182 0.000 1.397 36 I HN -0.110 nan 8.210 nan 0.000 0.570 37 G N 3.032 111.760 108.800 -0.119 0.000 3.340 37 G HA2 0.260 4.220 3.960 -0.000 0.000 0.240 37 G HA3 0.260 4.220 3.960 -0.000 0.000 0.240 37 G C 0.413 175.222 174.900 -0.151 0.000 1.327 37 G CA -0.332 44.703 45.100 -0.109 0.000 1.170 37 G HN 0.473 nan 8.290 nan 0.000 0.520 38 I N 0.794 121.233 120.570 -0.218 0.000 2.668 38 I HA 0.009 4.179 4.170 -0.000 0.000 0.285 38 I C 0.241 176.102 176.117 -0.426 0.000 1.168 38 I CA 0.153 61.212 61.300 -0.402 0.000 1.424 38 I CB 0.833 38.445 38.000 -0.646 0.000 1.377 38 I HN 0.000 nan 8.210 nan 0.000 0.560 39 E N 6.318 126.296 120.200 -0.370 0.000 2.046 39 E HA 0.058 4.408 4.350 -0.000 0.000 0.279 39 E C -0.133 176.314 176.600 -0.256 0.000 0.989 39 E CA -0.121 56.148 56.400 -0.219 0.000 0.798 39 E CB 0.778 30.407 29.700 -0.118 0.000 1.086 39 E HN 0.508 nan 8.360 nan 0.000 0.399 40 W N 1.974 123.266 121.300 -0.014 0.000 2.658 40 W HA -0.021 4.639 4.660 0.000 0.000 0.263 40 W C 0.956 177.472 176.519 -0.005 0.000 1.274 40 W CA -0.219 57.123 57.345 -0.006 0.000 1.343 40 W CB 0.076 29.534 29.460 -0.003 0.000 1.106 40 W HN 0.553 nan 8.180 nan 0.000 0.615 41 N N 0.804 119.609 118.700 0.175 0.000 2.669 41 N HA -0.147 4.593 4.740 -0.000 0.000 0.266 41 N C -2.210 173.366 175.510 0.109 0.000 1.024 41 N CA 0.472 53.584 53.050 0.104 0.000 0.766 41 N CB -0.587 37.931 38.487 0.052 0.000 0.898 41 N HN 0.022 nan 8.380 nan 0.000 0.548 42 P HA 0.142 nan 4.420 nan 0.000 0.274 42 P C -0.275 177.052 177.300 0.044 0.000 1.256 42 P CA -0.486 62.658 63.100 0.074 0.000 0.795 42 P CB 0.505 32.239 31.700 0.057 0.000 1.038 43 S N 0.768 116.485 115.700 0.028 0.000 2.549 43 S HA 0.096 4.566 4.470 -0.000 0.000 0.286 43 S C -1.133 173.476 174.600 0.015 0.000 1.314 43 S CA -0.680 57.531 58.200 0.018 0.000 1.062 43 S CB -0.038 63.169 63.200 0.011 0.000 0.865 43 S HN 0.357 nan 8.310 nan 0.000 0.498 44 P HA -0.011 nan 4.420 nan 0.000 0.225 44 P C 0.934 178.239 177.300 0.009 0.000 1.156 44 P CA 0.240 63.347 63.100 0.012 0.000 0.787 44 P CB -0.294 31.411 31.700 0.008 0.000 0.802 45 V N 1.186 121.104 119.914 0.007 0.000 2.506 45 V HA 0.257 4.377 4.120 -0.000 0.000 0.296 45 V C 1.447 177.544 176.094 0.005 0.000 1.004 45 V CA 1.352 63.656 62.300 0.006 0.000 1.150 45 V CB -0.903 30.922 31.823 0.004 0.000 0.911 45 V HN 0.589 nan 8.190 nan 0.000 0.476 46 G N 4.845 113.649 108.800 0.006 0.000 2.234 46 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.260 46 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.260 46 G C 1.134 176.038 174.900 0.006 0.000 0.987 46 G CA 0.953 46.056 45.100 0.005 0.000 0.625 46 G HN 1.047 nan 8.290 nan 0.000 0.532 47 R N -0.053 120.452 120.500 0.008 0.000 2.084 47 R HA 0.447 4.787 4.340 -0.000 0.000 0.209 47 R C 0.755 177.062 176.300 0.012 0.000 1.173 47 R CA 0.897 57.003 56.100 0.009 0.000 1.053 47 R CB 0.087 30.394 30.300 0.011 0.000 0.948 47 R HN 0.286 nan 8.270 nan 0.000 0.460 48 V N 2.433 122.355 119.914 0.014 0.000 2.546 48 V HA 0.191 4.311 4.120 -0.000 0.000 0.284 48 V C -0.353 175.752 176.094 0.018 0.000 1.050 48 V CA -0.183 62.127 62.300 0.016 0.000 0.981 48 V CB 1.660 33.493 31.823 0.017 0.000 0.990 48 V HN 0.332 nan 8.190 nan 0.000 0.474 49 T N 6.912 121.478 114.554 0.020 0.000 2.727 49 T HA 0.314 4.664 4.350 -0.000 0.000 0.298 49 T C -2.231 172.487 174.700 0.030 0.000 0.942 49 T CA -0.779 61.334 62.100 0.023 0.000 0.997 49 T CB 0.664 69.544 68.868 0.020 0.000 0.917 49 T HN 0.512 nan 8.240 nan 0.000 0.487 50 P HA 0.154 nan 4.420 nan 0.000 0.261 50 P C -0.334 177.003 177.300 0.062 0.000 1.183 50 P CA -0.044 63.087 63.100 0.052 0.000 0.761 50 P CB 0.440 32.173 31.700 0.055 0.000 0.785 51 K N 2.517 122.964 120.400 0.078 0.000 2.292 51 K HA 0.226 4.546 4.320 -0.000 0.000 0.257 51 K C -0.251 176.424 176.600 0.125 0.000 0.940 51 K CA -0.851 55.483 56.287 0.079 0.000 0.811 51 K CB 0.919 33.456 32.500 0.063 0.000 1.120 51 K HN 0.224 nan 8.250 nan 0.000 0.428 52 E N 3.865 124.117 120.200 0.087 0.000 2.608 52 E HA -0.160 4.190 4.350 -0.000 0.000 0.259 52 E C 0.185 176.844 176.600 0.099 0.000 0.951 52 E CA 0.613 57.048 56.400 0.059 0.000 0.945 52 E CB 0.297 29.977 29.700 -0.033 0.000 0.916 52 E HN 0.646 nan 8.360 nan 0.000 0.477 53 W N 4.979 126.280 121.300 0.001 0.000 3.107 53 W HA 0.341 5.001 4.660 -0.000 0.000 0.293 53 W C 0.223 176.742 176.519 0.001 0.000 1.239 53 W CA -0.086 57.260 57.345 0.001 0.000 1.653 53 W CB -0.336 29.124 29.460 0.001 0.000 1.068 53 W HN 0.621 nan 8.180 nan 0.000 0.615 54 R N 0.000 120.117 120.500 -0.638 0.000 2.786 54 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 54 R CA 0.000 55.762 56.100 -0.564 0.000 0.921 54 R CB 0.000 30.166 30.300 -0.223 0.000 0.687 54 R HN 0.000 nan 8.270 nan 0.000 0.535