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 1cw5_6_A DATA FIRST_RESID 1 DATA SEQUENCE VNYGNGVScS KTKcSVNWGQ AFQERYTAGI NSFVSGVASG AGSIGRRP 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 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 1 V C 0.000 176.059 176.094 -0.058 0.000 1.182 1 V CA 0.000 62.274 62.300 -0.043 0.000 1.235 1 V CB 0.000 31.840 31.823 0.028 0.000 1.184 2 N N 2.473 121.049 118.700 -0.208 0.000 2.805 2 N HA -0.018 4.727 4.740 0.009 0.000 0.216 2 N C -1.880 173.538 175.510 -0.153 0.000 1.447 2 N CA -0.251 52.738 53.050 -0.102 0.000 0.785 2 N CB -0.499 37.944 38.487 -0.074 0.000 1.458 2 N HN -0.315 7.773 8.380 -0.486 0.000 0.547 3 Y N -0.267 120.039 120.300 0.011 0.000 2.309 3 Y HA 0.053 4.608 4.550 0.008 0.000 0.327 3 Y C 0.403 176.309 175.900 0.010 0.000 1.172 3 Y CA 0.484 58.589 58.100 0.009 0.000 1.280 3 Y CB 0.695 39.159 38.460 0.007 0.000 1.234 3 Y HN -0.246 8.218 8.280 0.306 0.000 0.512 4 G N 2.467 111.353 108.800 0.144 0.000 2.163 4 G HA2 -0.269 3.745 3.960 0.091 0.000 0.191 4 G HA3 -0.269 3.739 3.960 0.080 0.000 0.191 4 G C -1.509 173.425 174.900 0.056 0.000 1.517 4 G CA -0.619 44.535 45.100 0.089 0.000 1.024 4 G HN -0.054 8.318 8.290 0.137 0.000 0.664 5 N N 2.075 120.804 118.700 0.048 0.000 2.744 5 N HA -0.212 4.544 4.740 0.026 0.000 0.263 5 N C -0.381 175.143 175.510 0.023 0.000 1.150 5 N CA 0.283 53.351 53.050 0.030 0.000 0.668 5 N CB -0.121 38.383 38.487 0.027 0.000 0.908 5 N HN 0.348 8.760 8.380 0.053 0.000 0.562 6 G N -0.286 108.530 108.800 0.027 0.000 2.828 6 G HA2 -0.170 3.801 3.960 0.019 0.000 0.262 6 G HA3 -0.170 3.793 3.960 0.005 0.000 0.262 6 G C -0.969 173.950 174.900 0.032 0.000 1.033 6 G CA -0.284 44.828 45.100 0.020 0.000 1.248 6 G HN -0.218 8.092 8.290 0.033 0.000 0.551 7 V N -0.639 119.313 119.914 0.064 0.000 2.372 7 V HA 0.253 4.422 4.120 0.082 0.000 0.261 7 V C -0.936 175.203 176.094 0.074 0.000 1.055 7 V CA -0.191 62.174 62.300 0.108 0.000 0.930 7 V CB -1.236 30.721 31.823 0.223 0.000 1.031 7 V HN -0.097 8.130 8.190 0.062 0.000 0.479 8 S N 6.024 121.743 115.700 0.032 0.000 2.856 8 S HA -0.005 4.488 4.470 0.038 0.000 0.140 8 S C -0.814 173.778 174.600 -0.013 0.000 0.931 8 S CA -0.142 58.069 58.200 0.018 0.000 0.993 8 S CB -0.020 63.187 63.200 0.012 0.000 1.688 8 S HN 0.472 8.783 8.310 0.002 0.000 0.529 9 c N 2.775 121.355 118.600 -0.033 0.000 3.452 9 c HA 0.195 4.743 4.570 -0.036 0.000 0.251 9 c C -1.095 172.962 174.090 -0.055 0.000 1.160 9 c CA 0.234 56.532 56.329 -0.053 0.000 1.328 9 c CB -0.497 41.963 42.510 -0.082 0.000 1.819 9 c HN -0.227 7.986 8.230 -0.029 0.000 0.543 10 S N 2.979 118.666 115.700 -0.022 0.000 2.578 10 S HA 0.102 4.562 4.470 -0.016 0.000 0.283 10 S C -0.882 173.711 174.600 -0.011 0.000 1.195 10 S CA 0.195 58.390 58.200 -0.009 0.000 1.050 10 S CB 1.023 64.231 63.200 0.013 0.000 1.012 10 S HN -0.276 8.026 8.310 -0.012 0.000 0.511 11 K N 1.169 121.563 120.400 -0.009 0.000 6.462 11 K HA -0.217 4.101 4.320 -0.003 0.000 0.732 11 K C -1.358 175.234 176.600 -0.013 0.000 2.476 11 K CA 0.144 56.427 56.287 -0.007 0.000 1.838 11 K CB 0.097 32.595 32.500 -0.004 0.000 2.513 11 K HN 0.235 8.482 8.250 -0.005 0.000 0.198 12 T N 0.544 115.092 114.554 -0.010 0.000 0.541 12 T HA -0.352 3.994 4.350 -0.008 0.000 0.774 12 T C -1.405 173.283 174.700 -0.020 0.000 0.992 12 T CA 0.379 62.472 62.100 -0.012 0.000 4.077 12 T CB 0.348 69.210 68.868 -0.009 0.000 2.303 12 T HN -0.023 8.213 8.240 -0.007 0.000 0.398 13 K N 0.517 120.906 120.400 -0.017 0.000 2.107 13 K HA 0.104 4.404 4.320 -0.034 0.000 0.251 13 K C 0.040 176.625 176.600 -0.027 0.000 1.012 13 K CA 0.155 56.428 56.287 -0.024 0.000 0.920 13 K CB 0.937 33.429 32.500 -0.013 0.000 1.033 13 K HN -0.071 8.172 8.250 -0.011 0.000 0.478 14 c N 4.389 122.967 118.600 -0.035 0.000 2.264 14 c HA 0.327 4.879 4.570 -0.029 0.000 0.324 14 c C 0.021 174.105 174.090 -0.011 0.000 1.267 14 c CA -0.779 55.530 56.329 -0.033 0.000 1.618 14 c CB -2.112 40.362 42.510 -0.060 0.000 2.278 14 c HN 0.616 8.821 8.230 -0.042 0.000 0.499 15 S N 6.372 122.073 115.700 0.002 0.000 2.607 15 S HA 0.249 4.739 4.470 0.034 0.000 0.272 15 S C -1.591 173.034 174.600 0.043 0.000 1.166 15 S CA 0.162 58.379 58.200 0.029 0.000 1.021 15 S CB 0.545 63.767 63.200 0.036 0.000 1.113 15 S HN 0.363 8.670 8.310 -0.004 0.000 0.531 16 V N -0.296 119.674 119.914 0.093 0.000 3.444 16 V HA -0.242 4.015 4.120 0.229 0.000 0.446 16 V C -1.374 174.824 176.094 0.175 0.000 0.680 16 V CA 0.211 62.593 62.300 0.135 0.000 1.936 16 V CB -0.456 31.380 31.823 0.022 0.000 2.391 16 V HN 0.134 8.392 8.190 0.113 0.000 0.491 17 N N 4.276 123.132 118.700 0.260 0.000 2.416 17 N HA 0.231 5.067 4.740 0.160 0.000 0.267 17 N C 0.552 176.220 175.510 0.264 0.000 1.294 17 N CA -0.721 52.449 53.050 0.199 0.000 0.891 17 N CB 0.293 38.849 38.487 0.116 0.000 1.238 17 N HN 0.229 8.812 8.380 0.339 0.000 0.508 18 W N 0.472 121.804 121.300 0.054 0.000 2.303 18 W HA -0.370 4.360 4.660 0.117 0.000 0.287 18 W C 1.436 178.042 176.519 0.145 0.000 1.213 18 W CA 2.704 60.108 57.345 0.098 0.000 1.203 18 W CB 0.038 29.533 29.460 0.059 0.000 1.136 18 W HN 0.121 8.601 8.180 0.620 0.072 0.547 19 G N -2.849 106.121 108.800 0.284 0.000 2.631 19 G HA2 -0.531 3.578 3.960 0.248 0.000 0.219 19 G HA3 -0.531 3.525 3.960 0.160 0.000 0.219 19 G C 1.538 176.533 174.900 0.158 0.000 1.214 19 G CA 2.116 47.342 45.100 0.210 0.000 0.785 19 G HN 0.130 8.545 8.290 0.278 0.042 0.596 20 Q N 1.409 121.261 119.800 0.087 0.000 2.123 20 Q HA -0.276 4.079 4.340 0.026 0.000 0.199 20 Q C 2.540 178.522 176.000 -0.030 0.000 0.966 20 Q CA 2.785 58.602 55.803 0.024 0.000 0.845 20 Q CB 0.090 28.831 28.738 0.006 0.000 0.907 20 Q HN -0.551 7.774 8.270 0.091 0.000 0.439 21 A N 0.547 123.323 122.820 -0.073 0.000 1.825 21 A HA -0.237 3.968 4.320 -0.191 0.000 0.214 21 A C 1.637 179.108 177.584 -0.189 0.000 1.206 21 A CA 2.941 54.849 52.037 -0.214 0.000 0.609 21 A CB -0.923 17.806 19.000 -0.451 0.000 0.851 21 A HN -0.636 7.435 8.150 -0.035 0.059 0.445 22 F N -0.513 119.259 119.950 -0.298 0.000 2.192 22 F HA -0.420 4.023 4.527 -0.140 0.000 0.301 22 F C 1.784 177.695 175.800 0.185 0.000 1.079 22 F CA 3.483 61.442 58.000 -0.068 0.000 1.303 22 F CB 0.301 39.371 39.000 0.115 0.000 1.024 22 F HN 0.285 8.394 8.300 -0.132 0.112 0.494 23 Q N -0.262 119.617 119.800 0.133 0.000 2.163 23 Q HA -0.289 3.944 4.340 -0.178 0.000 0.198 23 Q C 2.036 177.796 176.000 -0.400 0.000 0.954 23 Q CA 2.900 58.640 55.803 -0.104 0.000 0.851 23 Q CB 0.214 28.979 28.738 0.044 0.000 0.928 23 Q HN -0.448 7.892 8.270 0.163 0.029 0.459 24 E N -0.443 119.616 120.200 -0.234 0.000 2.216 24 E HA -0.214 3.995 4.350 -0.234 0.000 0.192 24 E C 1.940 178.392 176.600 -0.246 0.000 0.988 24 E CA 2.250 58.516 56.400 -0.223 0.000 0.834 24 E CB 0.002 29.613 29.700 -0.148 0.000 0.772 24 E HN -0.239 7.840 8.360 -0.152 0.189 0.479 25 R N -2.018 118.320 120.500 -0.270 0.000 2.052 25 R HA -0.156 4.070 4.340 -0.189 0.000 0.226 25 R C 2.342 178.487 176.300 -0.259 0.000 1.145 25 R CA 3.163 59.115 56.100 -0.247 0.000 0.952 25 R CB 0.796 30.940 30.300 -0.260 0.000 0.847 25 R HN -0.143 7.932 8.270 -0.272 0.032 0.431 26 Y N -1.989 118.038 120.300 -0.456 0.000 2.109 26 Y HA -0.233 4.119 4.550 -0.331 0.000 0.285 26 Y C 1.520 177.291 175.900 -0.215 0.000 1.131 26 Y CA 2.549 60.403 58.100 -0.410 0.000 1.121 26 Y CB -0.704 37.338 38.460 -0.697 0.000 0.987 26 Y HN -0.128 7.895 8.280 -0.428 0.000 0.495 27 T N 2.391 116.255 114.554 -1.150 0.000 2.737 27 T HA -0.527 3.545 4.350 -0.464 0.000 0.269 27 T C 1.951 176.476 174.700 -0.292 0.000 1.040 27 T CA 4.570 66.241 62.100 -0.714 0.000 1.142 27 T CB -0.841 67.559 68.868 -0.780 0.000 0.861 27 T HN -0.258 6.820 8.240 -1.938 0.000 0.456 28 A N 1.465 124.124 122.820 -0.268 0.000 1.865 28 A HA -0.221 4.023 4.320 -0.127 0.000 0.217 28 A C 2.257 179.793 177.584 -0.079 0.000 1.191 28 A CA 2.862 54.811 52.037 -0.147 0.000 0.623 28 A CB -0.909 18.007 19.000 -0.139 0.000 0.826 28 A HN -0.358 7.567 8.150 -0.351 0.014 0.444 29 G N -2.256 106.503 108.800 -0.070 0.000 2.403 29 G HA2 -0.182 3.776 3.960 -0.003 0.000 0.216 29 G HA3 -0.182 3.769 3.960 -0.015 0.000 0.216 29 G C 1.537 176.460 174.900 0.039 0.000 1.154 29 G CA 1.581 46.674 45.100 -0.012 0.000 0.784 29 G HN -0.678 7.549 8.290 -0.106 0.000 0.538 30 I N 1.870 122.459 120.570 0.031 0.000 2.286 30 I HA -0.387 3.814 4.170 0.052 0.000 0.245 30 I C 1.470 177.682 176.117 0.158 0.000 1.104 30 I CA 2.059 63.402 61.300 0.072 0.000 1.397 30 I CB -1.128 36.929 38.000 0.095 0.000 1.072 30 I HN 0.560 8.652 8.210 -0.010 0.112 0.417 31 N N -0.276 118.470 118.700 0.076 0.000 2.166 31 N HA -0.351 4.466 4.740 0.129 0.000 0.186 31 N C 2.242 177.811 175.510 0.099 0.000 1.019 31 N CA 3.504 56.603 53.050 0.083 0.000 0.856 31 N CB 0.171 38.655 38.487 -0.004 0.000 0.993 31 N HN 0.510 8.753 8.380 -0.002 0.136 0.426 32 S N 0.174 115.919 115.700 0.074 0.000 2.359 32 S HA -0.283 4.195 4.470 0.013 0.000 0.224 32 S C 1.599 176.242 174.600 0.071 0.000 1.035 32 S CA 3.684 61.913 58.200 0.050 0.000 1.018 32 S CB -0.290 62.932 63.200 0.037 0.000 0.876 32 S HN -0.598 7.734 8.310 0.052 0.008 0.448 33 F N 1.384 121.328 119.950 -0.010 0.000 2.141 33 F HA -0.349 4.176 4.527 -0.003 0.000 0.300 33 F C 0.982 176.781 175.800 -0.002 0.000 1.079 33 F CA 3.025 61.023 58.000 -0.003 0.000 1.264 33 F CB -0.347 38.656 39.000 0.005 0.000 1.011 33 F HN -0.534 7.939 8.300 0.288 0.000 0.487 34 V N -0.666 119.112 119.914 -0.227 0.000 2.229 34 V HA -0.574 3.052 4.120 -0.825 0.000 0.243 34 V C 1.852 177.791 176.094 -0.258 0.000 1.042 34 V CA 3.628 65.711 62.300 -0.362 0.000 1.000 34 V CB -0.941 30.892 31.823 0.017 0.000 0.637 34 V HN -0.527 7.685 8.190 0.247 0.126 0.446 35 S N 0.839 116.468 115.700 -0.117 0.000 2.369 35 S HA -0.493 3.929 4.470 -0.080 0.000 0.225 35 S C 2.509 177.040 174.600 -0.115 0.000 1.043 35 S CA 3.883 62.028 58.200 -0.090 0.000 1.074 35 S CB -0.472 62.697 63.200 -0.050 0.000 0.962 35 S HN -0.356 7.919 8.310 -0.058 0.000 0.433 36 G N -0.004 108.724 108.800 -0.120 0.000 2.491 36 G HA2 -0.286 3.627 3.960 -0.079 0.000 0.218 36 G HA3 -0.286 3.617 3.960 -0.096 0.000 0.218 36 G C 1.558 176.366 174.900 -0.154 0.000 1.180 36 G CA 1.786 46.819 45.100 -0.111 0.000 0.774 36 G HN -0.072 8.156 8.290 -0.104 0.000 0.562 37 V N 3.220 122.971 119.914 -0.270 0.000 2.867 37 V HA -0.439 3.560 4.120 -0.201 0.000 0.260 37 V C 1.099 177.064 176.094 -0.214 0.000 1.099 37 V CA 2.962 65.084 62.300 -0.296 0.000 1.122 37 V CB -0.172 31.305 31.823 -0.576 0.000 0.708 37 V HN -0.307 7.669 8.190 -0.358 0.000 0.490 38 A N -1.065 121.641 122.820 -0.190 0.000 2.016 38 A HA -0.090 4.160 4.320 -0.117 0.000 0.217 38 A C 1.069 178.603 177.584 -0.083 0.000 1.162 38 A CA 2.358 54.321 52.037 -0.122 0.000 0.662 38 A CB -0.843 18.095 19.000 -0.103 0.000 0.812 38 A HN 0.417 8.176 8.150 -0.210 0.265 0.450 39 S N -0.993 114.658 115.700 -0.081 0.000 2.368 39 S HA -0.228 4.213 4.470 -0.048 0.000 0.225 39 S C 2.004 176.574 174.600 -0.050 0.000 1.030 39 S CA 2.038 60.204 58.200 -0.057 0.000 0.999 39 S CB 0.293 63.461 63.200 -0.052 0.000 0.844 39 S HN -0.387 7.717 8.310 -0.098 0.147 0.459 40 G N -0.627 108.138 108.800 -0.058 0.000 2.417 40 G HA2 -0.070 3.869 3.960 -0.036 0.000 0.212 40 G HA3 -0.070 3.862 3.960 -0.046 0.000 0.212 40 G C -0.666 174.208 174.900 -0.042 0.000 1.187 40 G CA 0.092 45.164 45.100 -0.045 0.000 0.804 40 G HN -0.653 7.593 8.290 -0.073 0.000 0.534 41 A N -0.852 121.935 122.820 -0.054 0.000 2.861 41 A HA -0.373 3.914 4.320 -0.054 0.000 0.261 41 A C -1.640 175.926 177.584 -0.029 0.000 1.351 41 A CA 0.886 52.896 52.037 -0.045 0.000 0.904 41 A CB -1.668 17.309 19.000 -0.037 0.000 1.076 41 A HN -0.198 7.908 8.150 -0.073 0.000 0.729 42 G N -5.809 102.975 108.800 -0.027 0.000 5.432 42 G HA2 -0.026 3.926 3.960 -0.013 0.000 0.221 42 G HA3 -0.026 3.925 3.960 -0.015 0.000 0.221 42 G C -0.317 174.575 174.900 -0.014 0.000 0.809 42 G CA 0.150 45.240 45.100 -0.017 0.000 0.700 42 G HN -0.030 8.186 8.290 -0.034 0.053 0.367 43 S N 1.072 116.762 115.700 -0.017 0.000 2.618 43 S HA 0.065 4.530 4.470 -0.008 0.000 0.242 43 S C -0.194 174.407 174.600 0.001 0.000 0.972 43 S CA -0.034 58.160 58.200 -0.010 0.000 1.004 43 S CB 0.309 63.498 63.200 -0.017 0.000 0.778 43 S HN 0.086 8.381 8.310 -0.025 0.000 0.459 44 I N -0.897 119.675 120.570 0.003 0.000 6.847 44 I HA -0.333 3.843 4.170 0.010 0.000 0.126 44 I C -1.595 174.535 176.117 0.022 0.000 1.831 44 I CA 0.112 61.419 61.300 0.012 0.000 2.038 44 I CB -0.601 37.408 38.000 0.014 0.000 3.553 44 I HN -0.243 7.866 8.210 -0.001 0.101 0.169 45 G N 4.666 113.479 108.800 0.022 0.000 5.602 45 G HA2 0.073 4.061 3.960 0.048 0.000 0.197 45 G HA3 0.073 4.059 3.960 0.044 0.000 0.197 45 G C -1.397 173.524 174.900 0.035 0.000 0.705 45 G CA -0.149 44.974 45.100 0.038 0.000 0.662 45 G HN -0.106 8.192 8.290 0.014 0.000 0.365 46 R N -1.457 119.058 120.500 0.025 0.000 3.009 46 R HA 0.185 4.542 4.340 0.029 0.000 0.278 46 R C -1.556 174.755 176.300 0.018 0.000 1.515 46 R CA -0.486 55.627 56.100 0.022 0.000 1.055 46 R CB 1.047 31.356 30.300 0.015 0.000 1.345 46 R HN -0.358 7.925 8.270 0.022 0.000 0.421 47 R N 3.267 123.779 120.500 0.020 0.000 2.771 47 R HA 0.455 4.803 4.340 0.013 0.000 0.274 47 R C -1.310 174.999 176.300 0.015 0.000 0.987 47 R CA -1.077 55.032 56.100 0.016 0.000 0.908 47 R CB 0.158 30.468 30.300 0.015 0.000 1.213 47 R HN 0.260 8.544 8.270 0.024 0.000 0.468 48 P HA 0.000 4.427 4.420 0.012 0.000 0.216 48 P CA 0.000 63.107 63.100 0.011 0.000 0.800 48 P CB 0.000 31.706 31.700 0.009 0.000 0.726