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 2vn5_1_D DATA FIRST_RESID 3 DATA SEQUENCE IVYGDYNNDG NVDALDFAGL KKYIMAXXXA YVKNLDVNLD NEVNSTDLAI DATA SEQUENCE LKKYLLGM 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 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 175.981 176.117 -0.227 0.000 1.063 3 I CA 0.000 61.167 61.300 -0.222 0.000 1.566 3 I CB 0.000 37.923 38.000 -0.128 0.000 1.214 4 V N 2.593 122.391 119.914 -0.194 0.000 2.348 4 V HA 0.461 4.581 4.120 0.001 0.000 0.270 4 V C -0.414 175.586 176.094 -0.157 0.000 1.037 4 V CA -0.155 62.077 62.300 -0.114 0.000 0.872 4 V CB 0.581 32.373 31.823 -0.052 0.000 1.002 4 V HN 0.201 nan 8.190 nan 0.000 0.464 5 Y N 5.318 125.574 120.300 -0.073 0.000 2.511 5 Y HA 0.477 5.027 4.550 -0.000 0.000 0.332 5 Y C 1.598 177.436 175.900 -0.104 0.000 1.177 5 Y CA 1.580 59.625 58.100 -0.091 0.000 1.422 5 Y CB 1.247 39.646 38.460 -0.102 0.000 1.271 5 Y HN 0.948 nan 8.280 nan 0.000 0.550 6 G N 2.332 111.172 108.800 0.067 0.000 2.217 6 G HA2 -0.304 3.656 3.960 0.001 0.000 0.246 6 G HA3 -0.304 3.656 3.960 0.001 0.000 0.246 6 G C 0.172 175.105 174.900 0.055 0.000 0.990 6 G CA 0.099 45.224 45.100 0.041 0.000 0.627 6 G HN 0.650 nan 8.290 nan 0.000 0.522 7 D N 0.104 120.513 120.400 0.015 0.000 2.688 7 D HA 0.338 4.978 4.640 0.001 0.000 0.228 7 D C 1.272 177.580 176.300 0.013 0.000 1.116 7 D CA -0.718 53.295 54.000 0.022 0.000 1.023 7 D CB -0.596 40.195 40.800 -0.015 0.000 1.100 7 D HN 0.387 nan 8.370 nan 0.000 0.487 8 Y N 3.169 123.434 120.300 -0.058 0.000 2.102 8 Y HA -0.343 4.208 4.550 0.002 0.000 0.280 8 Y C 1.436 177.299 175.900 -0.062 0.000 1.178 8 Y CA 2.443 60.494 58.100 -0.083 0.000 1.146 8 Y CB -0.178 38.246 38.460 -0.059 0.000 0.968 8 Y HN 0.347 nan 8.280 nan 0.000 0.504 9 N N -1.137 117.521 118.700 -0.071 0.000 2.280 9 N HA -0.017 4.724 4.740 0.001 0.000 0.192 9 N C -0.360 175.083 175.510 -0.112 0.000 1.109 9 N CA 0.787 53.740 53.050 -0.162 0.000 0.855 9 N CB -0.547 37.980 38.487 0.067 0.000 0.974 9 N HN 0.415 nan 8.380 nan 0.000 0.482 10 N N 0.436 119.080 118.700 -0.092 0.000 2.782 10 N HA -0.165 4.576 4.740 0.001 0.000 0.251 10 N C -0.571 174.915 175.510 -0.040 0.000 1.101 10 N CA 1.337 54.341 53.050 -0.078 0.000 0.764 10 N CB -1.506 36.921 38.487 -0.101 0.000 1.122 10 N HN 0.730 nan 8.380 nan 0.000 0.561 11 D N -0.825 119.567 120.400 -0.013 0.000 2.340 11 D HA 0.250 4.891 4.640 0.001 0.000 0.220 11 D C 1.503 177.805 176.300 0.004 0.000 1.039 11 D CA 0.991 54.991 54.000 0.000 0.000 0.866 11 D CB -0.269 40.542 40.800 0.018 0.000 0.913 11 D HN 0.492 nan 8.370 nan 0.000 0.523 12 G N -0.304 108.496 108.800 0.000 0.000 2.217 12 G HA2 -0.266 3.695 3.960 0.001 0.000 0.246 12 G HA3 -0.266 3.695 3.960 0.001 0.000 0.246 12 G C 0.107 175.020 174.900 0.022 0.000 0.990 12 G CA 0.005 45.107 45.100 0.004 0.000 0.627 12 G HN 0.438 nan 8.290 nan 0.000 0.522 13 N N -0.368 118.353 118.700 0.035 0.000 2.443 13 N HA 0.628 5.368 4.740 0.001 0.000 0.293 13 N C -0.485 175.070 175.510 0.075 0.000 1.159 13 N CA -0.285 52.798 53.050 0.055 0.000 0.904 13 N CB 2.154 40.672 38.487 0.052 0.000 1.214 13 N HN 0.117 nan 8.380 nan 0.000 0.513 14 V N 1.636 121.616 119.914 0.109 0.000 2.350 14 V HA 0.356 4.476 4.120 0.001 0.000 0.285 14 V C -0.558 175.632 176.094 0.160 0.000 1.014 14 V CA -0.557 61.830 62.300 0.145 0.000 0.831 14 V CB 0.793 32.721 31.823 0.175 0.000 1.000 14 V HN 0.855 nan 8.190 nan 0.000 0.433 15 D N 3.770 124.251 120.400 0.135 0.000 2.825 15 D HA 0.546 5.187 4.640 0.001 0.000 0.327 15 D C 0.991 177.361 176.300 0.116 0.000 1.277 15 D CA -0.013 54.047 54.000 0.100 0.000 0.950 15 D CB 1.277 42.118 40.800 0.069 0.000 1.438 15 D HN 0.374 nan 8.370 nan 0.000 0.526 16 A N -0.408 122.463 122.820 0.084 0.000 1.986 16 A HA -0.134 4.186 4.320 0.001 0.000 0.220 16 A C 2.155 179.832 177.584 0.154 0.000 1.171 16 A CA 1.712 53.823 52.037 0.124 0.000 0.640 16 A CB -1.184 17.859 19.000 0.072 0.000 0.811 16 A HN 0.539 nan 8.150 nan 0.000 0.451 17 L N -0.587 120.703 121.223 0.112 0.000 2.083 17 L HA -0.204 4.137 4.340 0.001 0.000 0.209 17 L C 1.993 178.918 176.870 0.092 0.000 1.083 17 L CA 1.570 56.470 54.840 0.100 0.000 0.752 17 L CB -0.718 41.403 42.059 0.104 0.000 0.899 17 L HN 0.385 nan 8.230 nan 0.000 0.433 18 D N -0.380 120.098 120.400 0.130 0.000 2.149 18 D HA -0.169 4.471 4.640 0.001 0.000 0.201 18 D C 1.986 178.295 176.300 0.016 0.000 0.972 18 D CA 1.022 55.090 54.000 0.113 0.000 0.835 18 D CB -0.092 40.810 40.800 0.171 0.000 0.966 18 D HN 0.208 nan 8.370 nan 0.000 0.476 19 F N 2.345 122.268 119.950 -0.045 0.000 2.102 19 F HA -0.163 4.366 4.527 0.003 0.000 0.298 19 F C 2.328 178.065 175.800 -0.106 0.000 1.105 19 F CA 1.425 59.394 58.000 -0.052 0.000 1.239 19 F CB -0.301 38.694 39.000 -0.009 0.000 0.991 19 F HN -0.092 nan 8.300 nan 0.000 0.474 20 A N 0.183 122.959 122.820 -0.073 0.000 1.883 20 A HA -0.088 4.233 4.320 0.001 0.000 0.217 20 A C 2.509 179.891 177.584 -0.336 0.000 1.186 20 A CA 1.816 53.745 52.037 -0.179 0.000 0.624 20 A CB -1.810 17.157 19.000 -0.055 0.000 0.822 20 A HN 0.505 nan 8.150 nan 0.000 0.444 21 G N -0.498 107.979 108.800 -0.538 0.000 2.408 21 G HA2 -0.103 3.857 3.960 0.001 0.000 0.217 21 G HA3 -0.103 3.857 3.960 0.001 0.000 0.217 21 G C 1.483 175.838 174.900 -0.908 0.000 1.150 21 G CA 1.166 45.566 45.100 -1.167 0.000 0.776 21 G HN 0.473 nan 8.290 nan 0.000 0.542 22 L N 0.759 121.606 121.223 -0.627 0.000 2.056 22 L HA 0.103 4.444 4.340 0.001 0.000 0.207 22 L C 2.648 179.387 176.870 -0.217 0.000 1.078 22 L CA 2.303 56.955 54.840 -0.313 0.000 0.749 22 L CB -0.541 41.388 42.059 -0.216 0.000 0.901 22 L HN 0.192 nan 8.230 nan 0.000 0.433 23 K N 0.246 120.445 120.400 -0.336 0.000 2.020 23 K HA -0.226 4.095 4.320 0.001 0.000 0.212 23 K C 2.043 178.555 176.600 -0.147 0.000 1.050 23 K CA 2.032 58.157 56.287 -0.271 0.000 0.929 23 K CB -0.242 32.038 32.500 -0.366 0.000 0.714 23 K HN 0.340 nan 8.250 nan 0.000 0.443 24 K N -1.075 119.237 120.400 -0.146 0.000 2.063 24 K HA -0.183 4.138 4.320 0.001 0.000 0.208 24 K C 2.251 178.840 176.600 -0.017 0.000 1.048 24 K CA 1.775 58.016 56.287 -0.077 0.000 0.928 24 K CB -0.468 31.990 32.500 -0.071 0.000 0.713 24 K HN 0.181 nan 8.250 nan 0.000 0.442 25 Y N 1.432 121.665 120.300 -0.111 0.000 2.128 25 Y HA -0.226 4.325 4.550 0.001 0.000 0.284 25 Y C 1.873 177.752 175.900 -0.035 0.000 1.154 25 Y CA 1.620 59.700 58.100 -0.033 0.000 1.149 25 Y CB -0.075 38.387 38.460 0.004 0.000 0.976 25 Y HN -0.051 nan 8.280 nan 0.000 0.505 26 I N -0.487 120.151 120.570 0.114 0.000 2.614 26 I HA -0.313 3.858 4.170 0.001 0.000 0.258 26 I C 2.158 178.262 176.117 -0.022 0.000 1.189 26 I CA 1.130 62.458 61.300 0.046 0.000 1.462 26 I CB -0.317 37.702 38.000 0.032 0.000 1.092 26 I HN 0.301 nan 8.210 nan 0.000 0.442 27 M N 0.308 119.882 119.600 -0.043 0.000 2.476 27 M HA 0.030 4.510 4.480 0.001 0.000 0.262 27 M C 1.229 177.492 176.300 -0.062 0.000 1.079 27 M CA 0.380 55.650 55.300 -0.050 0.000 1.104 27 M CB -0.072 32.497 32.600 -0.051 0.000 1.409 27 M HN 0.271 nan 8.290 nan 0.000 0.467 33 Y N 2.482 122.864 120.300 0.137 0.000 2.377 33 Y HA 0.508 5.057 4.550 -0.002 0.000 0.330 33 Y C -0.375 175.585 175.900 0.100 0.000 1.108 33 Y CA 0.462 58.633 58.100 0.118 0.000 1.308 33 Y CB 0.937 39.440 38.460 0.071 0.000 1.216 33 Y HN 0.574 nan 8.280 nan 0.000 0.518 34 V N 8.476 128.013 119.914 -0.628 0.000 2.525 34 V HA 0.151 4.272 4.120 0.001 0.000 0.299 34 V C 0.695 176.342 176.094 -0.744 0.000 1.034 34 V CA -1.024 60.972 62.300 -0.507 0.000 0.863 34 V CB 1.619 33.226 31.823 -0.359 0.000 0.999 34 V HN 0.914 nan 8.190 nan 0.000 0.423 35 K N 5.058 125.181 120.400 -0.462 0.000 2.020 35 K HA -0.231 4.089 4.320 0.001 0.000 0.212 35 K C 1.578 178.096 176.600 -0.138 0.000 1.050 35 K CA 2.666 58.824 56.287 -0.214 0.000 0.929 35 K CB -0.058 32.441 32.500 -0.002 0.000 0.714 35 K HN 0.810 nan 8.250 nan 0.000 0.443 36 N N 1.097 119.667 118.700 -0.216 0.000 2.515 36 N HA -0.122 4.619 4.740 0.001 0.000 0.185 36 N C 1.318 176.794 175.510 -0.056 0.000 1.109 36 N CA 0.889 53.816 53.050 -0.205 0.000 0.903 36 N CB -0.131 38.184 38.487 -0.287 0.000 0.969 36 N HN 0.412 nan 8.380 nan 0.000 0.450 37 L N -0.520 120.622 121.223 -0.135 0.000 2.567 37 L HA 0.155 4.496 4.340 0.001 0.000 0.225 37 L C 0.294 177.135 176.870 -0.048 0.000 1.119 37 L CA 0.011 54.786 54.840 -0.108 0.000 0.871 37 L CB -0.167 41.745 42.059 -0.245 0.000 1.036 37 L HN -0.031 nan 8.230 nan 0.000 0.459 38 D N 0.891 121.282 120.400 -0.014 0.000 2.522 38 D HA 0.072 4.713 4.640 0.001 0.000 0.218 38 D C 1.206 177.534 176.300 0.047 0.000 1.149 38 D CA -0.120 53.909 54.000 0.048 0.000 0.981 38 D CB 0.856 41.740 40.800 0.139 0.000 1.041 38 D HN 0.050 nan 8.370 nan 0.000 0.518 39 V N 1.119 121.037 119.914 0.005 0.000 3.510 39 V HA 0.046 4.166 4.120 0.001 0.000 0.270 39 V C 0.951 176.971 176.094 -0.125 0.000 1.201 39 V CA 0.801 63.056 62.300 -0.076 0.000 1.166 39 V CB -0.866 30.933 31.823 -0.039 0.000 0.825 39 V HN 0.452 nan 8.190 nan 0.000 0.484 40 N N -0.252 118.406 118.700 -0.069 0.000 2.177 40 N HA 0.140 4.881 4.740 0.001 0.000 0.218 40 N C 0.314 175.790 175.510 -0.056 0.000 1.182 40 N CA -0.363 52.647 53.050 -0.067 0.000 0.882 40 N CB 0.011 38.484 38.487 -0.023 0.000 1.052 40 N HN 0.276 nan 8.380 nan 0.000 0.519 41 L N 1.752 122.950 121.223 -0.042 0.000 3.854 41 L HA -0.210 4.130 4.340 0.001 0.000 0.460 41 L C -0.065 176.826 176.870 0.034 0.000 1.228 41 L CA 1.106 55.956 54.840 0.018 0.000 0.760 41 L CB -2.154 39.881 42.059 -0.039 0.000 1.597 41 L HN 0.463 nan 8.230 nan 0.000 0.852 42 D N -1.195 119.239 120.400 0.057 0.000 2.388 42 D HA 0.077 4.718 4.640 0.001 0.000 0.221 42 D C 0.624 176.948 176.300 0.040 0.000 1.133 42 D CA 0.153 54.176 54.000 0.039 0.000 0.831 42 D CB -0.430 40.389 40.800 0.032 0.000 0.962 42 D HN 0.658 nan 8.370 nan 0.000 0.502 43 N N 0.052 118.792 118.700 0.067 0.000 2.747 43 N HA -0.151 4.589 4.740 0.001 0.000 0.249 43 N C -1.016 174.507 175.510 0.022 0.000 1.107 43 N CA 0.627 53.616 53.050 -0.101 0.000 0.707 43 N CB -0.388 37.974 38.487 -0.209 0.000 1.054 43 N HN 0.264 nan 8.380 nan 0.000 0.555 44 E N 0.004 120.383 120.200 0.298 0.000 2.366 44 E HA 0.419 4.769 4.350 0.001 0.000 0.278 44 E C -0.996 175.770 176.600 0.276 0.000 0.923 44 E CA -0.600 55.968 56.400 0.281 0.000 0.761 44 E CB 2.453 32.234 29.700 0.135 0.000 1.231 44 E HN -0.027 nan 8.360 nan 0.000 0.443 45 V N 4.078 124.123 119.914 0.220 0.000 2.350 45 V HA 0.483 4.603 4.120 0.001 0.000 0.285 45 V C -0.189 175.974 176.094 0.115 0.000 1.014 45 V CA -0.627 61.742 62.300 0.115 0.000 0.831 45 V CB 0.884 32.740 31.823 0.054 0.000 1.000 45 V HN 0.742 nan 8.190 nan 0.000 0.433 46 N N 2.302 121.048 118.700 0.078 0.000 3.364 46 N HA 0.181 4.921 4.740 0.001 0.000 0.294 46 N C 0.847 176.379 175.510 0.036 0.000 1.562 46 N CA -0.165 52.921 53.050 0.060 0.000 0.862 46 N CB 0.704 39.226 38.487 0.058 0.000 1.691 46 N HN 0.245 nan 8.380 nan 0.000 0.572 47 S N -1.767 113.948 115.700 0.025 0.000 2.440 47 S HA -0.146 4.324 4.470 0.001 0.000 0.238 47 S C 1.270 175.888 174.600 0.030 0.000 1.010 47 S CA 1.687 59.896 58.200 0.016 0.000 0.972 47 S CB -1.082 62.125 63.200 0.012 0.000 0.774 47 S HN 0.643 nan 8.310 nan 0.000 0.501 48 T N 2.499 117.074 114.554 0.035 0.000 2.777 48 T HA -0.074 4.277 4.350 0.001 0.000 0.266 48 T C 1.443 176.170 174.700 0.045 0.000 1.040 48 T CA 1.396 63.519 62.100 0.039 0.000 1.141 48 T CB -0.512 68.377 68.868 0.034 0.000 0.868 48 T HN 0.494 nan 8.240 nan 0.000 0.444 49 D N 1.088 121.512 120.400 0.041 0.000 2.123 49 D HA -0.085 4.556 4.640 0.001 0.000 0.196 49 D C 2.110 178.446 176.300 0.061 0.000 0.992 49 D CA 0.850 54.874 54.000 0.040 0.000 0.833 49 D CB -0.289 40.529 40.800 0.028 0.000 0.954 49 D HN 0.200 nan 8.370 nan 0.000 0.455 50 L N 1.250 122.500 121.223 0.046 0.000 2.017 50 L HA -0.140 4.201 4.340 0.001 0.000 0.208 50 L C 2.363 179.355 176.870 0.204 0.000 1.073 50 L CA 1.788 56.666 54.840 0.064 0.000 0.745 50 L CB -0.635 41.387 42.059 -0.062 0.000 0.894 50 L HN -0.048 nan 8.230 nan 0.000 0.432 51 A N -0.363 122.538 122.820 0.136 0.000 1.908 51 A HA -0.235 4.085 4.320 0.001 0.000 0.218 51 A C 2.257 179.917 177.584 0.126 0.000 1.181 51 A CA 2.335 54.453 52.037 0.135 0.000 0.627 51 A CB -0.950 18.099 19.000 0.081 0.000 0.818 51 A HN 0.525 nan 8.150 nan 0.000 0.445 52 I N -1.114 119.519 120.570 0.105 0.000 2.252 52 I HA -0.185 3.986 4.170 0.001 0.000 0.245 52 I C 2.380 178.575 176.117 0.130 0.000 1.102 52 I CA 0.939 62.292 61.300 0.089 0.000 1.385 52 I CB -0.221 37.809 38.000 0.050 0.000 1.064 52 I HN 0.378 nan 8.210 nan 0.000 0.414 53 L N 1.195 122.519 121.223 0.168 0.000 2.046 53 L HA -0.206 4.135 4.340 0.001 0.000 0.208 53 L C 2.408 179.390 176.870 0.186 0.000 1.077 53 L CA 1.875 56.849 54.840 0.224 0.000 0.747 53 L CB -0.741 41.486 42.059 0.281 0.000 0.896 53 L HN 0.079 nan 8.230 nan 0.000 0.432 54 K N -0.214 120.280 120.400 0.156 0.000 2.032 54 K HA -0.332 3.989 4.320 0.001 0.000 0.218 54 K C 2.338 178.898 176.600 -0.068 0.000 1.054 54 K CA 2.497 58.713 56.287 -0.120 0.000 0.941 54 K CB -0.266 32.251 32.500 0.029 0.000 0.720 54 K HN 0.327 nan 8.250 nan 0.000 0.449 55 K N -0.628 119.789 120.400 0.028 0.000 2.057 55 K HA -0.225 4.096 4.320 0.001 0.000 0.207 55 K C 2.218 178.839 176.600 0.034 0.000 1.049 55 K CA 1.629 57.930 56.287 0.023 0.000 0.931 55 K CB -0.345 32.186 32.500 0.052 0.000 0.714 55 K HN 0.267 nan 8.250 nan 0.000 0.440 56 Y N 1.307 121.591 120.300 -0.028 0.000 2.145 56 Y HA -0.177 4.373 4.550 0.000 0.000 0.286 56 Y C 1.586 177.459 175.900 -0.044 0.000 1.145 56 Y CA 1.666 59.752 58.100 -0.023 0.000 1.148 56 Y CB -0.150 38.310 38.460 -0.000 0.000 0.981 56 Y HN 0.011 nan 8.280 nan 0.000 0.507 57 L N -0.203 120.949 121.223 -0.118 0.000 2.275 57 L HA -0.167 4.174 4.340 0.001 0.000 0.215 57 L C 1.802 178.536 176.870 -0.227 0.000 1.119 57 L CA 0.786 55.492 54.840 -0.223 0.000 0.790 57 L CB -0.350 41.608 42.059 -0.168 0.000 0.919 57 L HN 0.305 nan 8.230 nan 0.000 0.443 58 L N -0.464 120.650 121.223 -0.182 0.000 2.592 58 L HA 0.203 4.543 4.340 0.001 0.000 0.227 58 L C 1.318 178.109 176.870 -0.131 0.000 1.127 58 L CA 0.267 55.022 54.840 -0.142 0.000 0.884 58 L CB -0.244 41.748 42.059 -0.111 0.000 1.065 58 L HN 0.415 nan 8.230 nan 0.000 0.457 59 G N 0.708 109.403 108.800 -0.175 0.000 2.198 59 G HA2 -0.305 3.655 3.960 0.001 0.000 0.260 59 G HA3 -0.305 3.655 3.960 0.001 0.000 0.260 59 G C 0.111 174.962 174.900 -0.083 0.000 1.025 59 G CA 0.476 45.485 45.100 -0.151 0.000 0.769 59 G HN 0.302 nan 8.290 nan 0.000 0.507 60 M N 0.000 119.566 119.600 -0.057 0.000 2.572 60 M HA 0.000 4.480 4.480 0.001 0.000 0.227 60 M CA 0.000 55.286 55.300 -0.024 0.000 0.988 60 M CB 0.000 32.588 32.600 -0.020 0.000 1.302 60 M HN 0.000 nan 8.290 nan 0.000 0.411