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 3e1d_1_V DATA FIRST_RESID 1 DATA SEQUENCE MKRTFQPSVL KRNRSHGFRA RMATKNGRQV LARRRAKGRA RLTVSK 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 0.000 176.307 176.300 0.012 0.000 1.140 1 M CA 0.000 55.306 55.300 0.010 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 K N 2.180 122.588 120.400 0.015 0.000 2.546 2 K HA 0.141 4.461 4.320 -0.000 0.000 0.198 2 K C 0.145 176.760 176.600 0.025 0.000 1.028 2 K CA -0.070 56.227 56.287 0.018 0.000 1.150 2 K CB -0.104 32.406 32.500 0.016 0.000 0.876 2 K HN 0.271 nan 8.250 nan 0.000 0.508 3 R N 0.902 121.418 120.500 0.027 0.000 4.048 3 R HA -0.252 4.088 4.340 -0.000 0.000 0.110 3 R C -0.558 175.770 176.300 0.047 0.000 0.432 3 R CA 1.407 57.527 56.100 0.033 0.000 0.770 3 R CB -0.282 30.029 30.300 0.018 0.000 1.125 3 R HN 0.468 nan 8.270 nan 0.000 0.220 4 T N 1.034 115.636 114.554 0.079 0.000 3.607 4 T HA -0.058 4.292 4.350 -0.000 0.000 0.295 4 T C 0.888 175.679 174.700 0.151 0.000 0.884 4 T CA 0.019 62.181 62.100 0.104 0.000 1.041 4 T CB -0.537 68.398 68.868 0.112 0.000 1.172 4 T HN 0.449 nan 8.240 nan 0.000 0.536 5 F N 2.445 122.388 119.950 -0.012 0.000 2.699 5 F HA 0.279 4.806 4.527 -0.000 0.000 0.298 5 F C 1.092 176.873 175.800 -0.031 0.000 1.154 5 F CA 0.030 58.017 58.000 -0.022 0.000 1.457 5 F CB -0.099 38.891 39.000 -0.018 0.000 1.106 5 F HN 0.149 nan 8.300 nan 0.000 0.585 6 Q N 1.918 121.722 119.800 0.008 0.000 2.432 6 Q HA 0.082 4.422 4.340 -0.000 0.000 0.264 6 Q C -1.733 174.196 176.000 -0.117 0.000 1.035 6 Q CA -1.608 54.176 55.803 -0.032 0.000 0.908 6 Q CB -0.281 28.459 28.738 0.002 0.000 1.280 6 Q HN 0.121 nan 8.270 nan 0.000 0.455 7 P HA 0.203 nan 4.420 nan 0.000 0.278 7 P C -1.068 176.198 177.300 -0.056 0.000 1.238 7 P CA -0.286 62.756 63.100 -0.096 0.000 0.794 7 P CB 1.586 33.242 31.700 -0.074 0.000 0.955 8 S N 0.537 116.207 115.700 -0.051 0.000 2.622 8 S HA 0.168 4.638 4.470 -0.000 0.000 0.275 8 S C -0.128 174.466 174.600 -0.011 0.000 1.112 8 S CA -0.330 57.858 58.200 -0.020 0.000 0.837 8 S CB 1.096 64.290 63.200 -0.009 0.000 1.082 8 S HN 0.213 nan 8.310 nan 0.000 0.456 9 V N 4.349 124.265 119.914 0.004 0.000 2.492 9 V HA 0.183 4.303 4.120 -0.000 0.000 0.241 9 V C 2.044 178.150 176.094 0.020 0.000 1.041 9 V CA 1.632 63.942 62.300 0.016 0.000 1.057 9 V CB -0.436 31.399 31.823 0.021 0.000 0.711 9 V HN 0.823 nan 8.190 nan 0.000 0.468 10 L N -1.239 119.993 121.223 0.015 0.000 2.362 10 L HA 0.045 4.385 4.340 -0.000 0.000 0.219 10 L C 1.953 178.829 176.870 0.011 0.000 1.134 10 L CA 1.529 56.376 54.840 0.011 0.000 0.807 10 L CB -0.679 41.384 42.059 0.008 0.000 0.927 10 L HN 0.110 nan 8.230 nan 0.000 0.447 11 K N 1.003 121.417 120.400 0.023 0.000 2.476 11 K HA 0.085 4.405 4.320 -0.000 0.000 0.196 11 K C 1.429 178.050 176.600 0.036 0.000 1.025 11 K CA 0.263 56.568 56.287 0.029 0.000 1.138 11 K CB 0.210 32.739 32.500 0.048 0.000 0.860 11 K HN 0.527 nan 8.250 nan 0.000 0.515 12 R N -0.258 120.260 120.500 0.030 0.000 2.265 12 R HA 0.047 4.387 4.340 -0.000 0.000 0.194 12 R C 1.608 177.856 176.300 -0.086 0.000 0.931 12 R CA 0.156 56.263 56.100 0.012 0.000 1.032 12 R CB -0.018 30.300 30.300 0.030 0.000 0.980 12 R HN 0.029 nan 8.270 nan 0.000 0.497 13 N N 0.789 119.451 118.700 -0.063 0.000 2.453 13 N HA -0.097 4.643 4.740 -0.000 0.000 0.183 13 N C 0.921 176.381 175.510 -0.083 0.000 1.041 13 N CA 0.948 53.963 53.050 -0.058 0.000 0.900 13 N CB 0.329 38.796 38.487 -0.033 0.000 0.961 13 N HN -0.024 nan 8.380 nan 0.000 0.443 14 R N -1.663 118.763 120.500 -0.123 0.000 2.509 14 R HA 0.327 4.667 4.340 -0.000 0.000 0.297 14 R C 0.689 176.874 176.300 -0.192 0.000 0.951 14 R CA 0.054 56.077 56.100 -0.129 0.000 1.103 14 R CB 0.215 30.457 30.300 -0.097 0.000 1.283 14 R HN 0.064 nan 8.270 nan 0.000 0.534 15 S N -1.053 114.460 115.700 -0.311 0.000 3.770 15 S HA 0.101 4.571 4.470 -0.000 0.000 0.238 15 S C 0.592 174.899 174.600 -0.489 0.000 1.143 15 S CA -0.231 57.669 58.200 -0.500 0.000 0.869 15 S CB 0.136 62.830 63.200 -0.843 0.000 1.057 15 S HN 0.300 nan 8.310 nan 0.000 0.507 16 H N 1.025 120.010 119.070 -0.142 0.000 2.542 16 H HA 0.383 4.939 4.556 -0.000 0.000 0.283 16 H C 0.755 175.864 175.328 -0.366 0.000 1.059 16 H CA 0.281 56.192 56.048 -0.229 0.000 1.162 16 H CB -0.259 29.378 29.762 -0.209 0.000 1.539 16 H HN 0.354 nan 8.280 nan 0.000 0.543 17 G N -0.088 108.580 108.800 -0.220 0.000 2.325 17 G HA2 0.278 4.238 3.960 -0.000 0.000 0.298 17 G HA3 0.278 4.238 3.960 -0.000 0.000 0.298 17 G C 0.137 174.927 174.900 -0.184 0.000 1.134 17 G CA -0.433 44.546 45.100 -0.202 0.000 0.876 17 G HN -0.009 nan 8.290 nan 0.000 0.452 18 F N 1.289 121.248 119.950 0.014 0.000 2.113 18 F HA -0.002 4.525 4.527 0.000 0.000 0.297 18 F C 2.855 178.657 175.800 0.004 0.000 1.103 18 F CA 1.176 59.182 58.000 0.009 0.000 1.248 18 F CB -0.148 38.857 39.000 0.008 0.000 0.999 18 F HN 0.396 nan 8.300 nan 0.000 0.475 19 R N -0.072 120.528 120.500 0.168 0.000 2.096 19 R HA -0.126 4.214 4.340 -0.000 0.000 0.235 19 R C 2.334 178.663 176.300 0.048 0.000 1.127 19 R CA 1.186 57.340 56.100 0.090 0.000 0.968 19 R CB -0.741 29.600 30.300 0.067 0.000 0.861 19 R HN 0.287 nan 8.270 nan 0.000 0.440 20 A N 0.889 123.721 122.820 0.020 0.000 2.015 20 A HA -0.115 4.205 4.320 -0.000 0.000 0.219 20 A C 1.913 179.492 177.584 -0.007 0.000 1.163 20 A CA 0.906 52.939 52.037 -0.007 0.000 0.646 20 A CB -0.244 18.733 19.000 -0.038 0.000 0.806 20 A HN 0.203 nan 8.150 nan 0.000 0.448 21 R N -1.179 119.322 120.500 0.001 0.000 2.285 21 R HA 0.095 4.435 4.340 -0.000 0.000 0.213 21 R C 1.681 178.004 176.300 0.038 0.000 1.068 21 R CA 1.058 57.168 56.100 0.016 0.000 1.004 21 R CB -0.172 30.143 30.300 0.024 0.000 0.873 21 R HN 0.555 nan 8.270 nan 0.000 0.467 22 M N -1.485 118.142 119.600 0.045 0.000 2.657 22 M HA 0.126 4.606 4.480 -0.000 0.000 0.262 22 M C 2.301 178.615 176.300 0.022 0.000 1.213 22 M CA 0.525 55.847 55.300 0.037 0.000 1.182 22 M CB 0.086 32.714 32.600 0.046 0.000 1.303 22 M HN 0.140 nan 8.290 nan 0.000 0.501 23 A N 0.768 123.599 122.820 0.018 0.000 1.851 23 A HA -0.104 4.216 4.320 -0.000 0.000 0.216 23 A C 1.418 179.004 177.584 0.003 0.000 1.195 23 A CA 1.962 54.005 52.037 0.009 0.000 0.622 23 A CB -1.418 17.585 19.000 0.005 0.000 0.831 23 A HN 0.537 nan 8.150 nan 0.000 0.444 24 T N -2.246 112.307 114.554 -0.001 0.000 2.870 24 T HA 0.317 4.667 4.350 -0.000 0.000 0.300 24 T C 0.572 175.272 174.700 0.001 0.000 0.989 24 T CA -0.005 62.093 62.100 -0.004 0.000 1.139 24 T CB 1.415 70.276 68.868 -0.012 0.000 0.920 24 T HN 0.356 nan 8.240 nan 0.000 0.537 25 K N 2.176 122.576 120.400 0.001 0.000 2.148 25 K HA -0.125 4.195 4.320 -0.000 0.000 0.204 25 K C 2.279 178.882 176.600 0.004 0.000 1.050 25 K CA 0.822 57.111 56.287 0.004 0.000 0.942 25 K CB -0.089 32.413 32.500 0.003 0.000 0.724 25 K HN 0.611 nan 8.250 nan 0.000 0.446 26 N N 0.235 118.935 118.700 0.000 0.000 2.060 26 N HA -0.173 4.567 4.740 -0.000 0.000 0.195 26 N C 1.850 177.361 175.510 0.001 0.000 1.028 26 N CA 1.739 54.788 53.050 -0.001 0.000 0.861 26 N CB -0.307 38.177 38.487 -0.006 0.000 1.029 26 N HN 0.316 nan 8.380 nan 0.000 0.428 27 G N 0.979 109.778 108.800 -0.000 0.000 2.422 27 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.218 27 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.218 27 G C 1.636 176.548 174.900 0.018 0.000 1.146 27 G CA 0.428 45.532 45.100 0.007 0.000 0.769 27 G HN 0.320 nan 8.290 nan 0.000 0.547 28 R N -0.268 120.242 120.500 0.017 0.000 2.096 28 R HA -0.086 4.254 4.340 -0.000 0.000 0.235 28 R C 2.629 178.942 176.300 0.021 0.000 1.127 28 R CA 1.554 57.667 56.100 0.021 0.000 0.968 28 R CB -0.135 30.175 30.300 0.016 0.000 0.861 28 R HN 0.293 nan 8.270 nan 0.000 0.440 29 Q N -0.266 119.544 119.800 0.016 0.000 2.079 29 Q HA -0.083 4.257 4.340 -0.000 0.000 0.200 29 Q C 2.075 178.086 176.000 0.019 0.000 0.974 29 Q CA 1.527 57.340 55.803 0.015 0.000 0.840 29 Q CB -0.111 28.634 28.738 0.011 0.000 0.898 29 Q HN 0.131 nan 8.270 nan 0.000 0.430 30 V N 0.458 120.385 119.914 0.021 0.000 2.287 30 V HA -0.257 3.863 4.120 -0.000 0.000 0.248 30 V C 2.097 178.212 176.094 0.035 0.000 1.053 30 V CA 1.414 63.729 62.300 0.026 0.000 1.027 30 V CB -0.561 31.277 31.823 0.025 0.000 0.646 30 V HN 0.394 nan 8.190 nan 0.000 0.447 31 L N 0.030 121.278 121.223 0.043 0.000 1.989 31 L HA -0.184 4.156 4.340 -0.000 0.000 0.211 31 L C 2.660 179.554 176.870 0.041 0.000 1.071 31 L CA 2.716 57.589 54.840 0.056 0.000 0.749 31 L CB -1.479 40.621 42.059 0.068 0.000 0.890 31 L HN 0.380 nan 8.230 nan 0.000 0.431 32 A N -0.403 122.435 122.820 0.030 0.000 1.851 32 A HA -0.278 4.042 4.320 -0.000 0.000 0.216 32 A C 2.438 180.034 177.584 0.020 0.000 1.195 32 A CA 1.929 53.979 52.037 0.022 0.000 0.622 32 A CB -0.725 18.285 19.000 0.017 0.000 0.831 32 A HN 0.412 nan 8.150 nan 0.000 0.444 33 R N -1.263 119.249 120.500 0.020 0.000 2.193 33 R HA -0.137 4.203 4.340 -0.000 0.000 0.229 33 R C 2.228 178.540 176.300 0.021 0.000 1.110 33 R CA 1.523 57.634 56.100 0.018 0.000 0.988 33 R CB -0.085 30.225 30.300 0.017 0.000 0.871 33 R HN 0.398 nan 8.270 nan 0.000 0.458 34 R N 0.339 120.856 120.500 0.027 0.000 2.173 34 R HA -0.018 4.322 4.340 -0.000 0.000 0.208 34 R C 1.808 178.124 176.300 0.028 0.000 1.035 34 R CA 1.507 57.627 56.100 0.032 0.000 1.004 34 R CB 0.126 30.453 30.300 0.045 0.000 0.917 34 R HN 0.363 nan 8.270 nan 0.000 0.462 35 R N -3.094 117.420 120.500 0.024 0.000 3.718 35 R HA 0.381 4.721 4.340 -0.000 0.000 0.136 35 R C 1.869 178.175 176.300 0.009 0.000 0.698 35 R CA 0.425 56.534 56.100 0.015 0.000 1.110 35 R CB -0.718 29.589 30.300 0.012 0.000 1.594 35 R HN -0.011 nan 8.270 nan 0.000 0.490 36 A N 1.422 124.247 122.820 0.009 0.000 1.902 36 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 36 A C 2.089 179.677 177.584 0.006 0.000 1.181 36 A CA 1.989 54.029 52.037 0.006 0.000 0.623 36 A CB -0.321 18.684 19.000 0.008 0.000 0.818 36 A HN 0.324 nan 8.150 nan 0.000 0.443 37 K N -0.812 119.593 120.400 0.009 0.000 2.244 37 K HA 0.138 4.458 4.320 -0.000 0.000 0.200 37 K C 1.555 178.160 176.600 0.008 0.000 1.052 37 K CA 0.937 57.229 56.287 0.008 0.000 0.980 37 K CB -0.476 32.029 32.500 0.008 0.000 0.838 37 K HN 0.262 nan 8.250 nan 0.000 0.481 38 G N 0.634 109.440 108.800 0.011 0.000 3.229 38 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.214 38 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.214 38 G C 0.348 175.254 174.900 0.009 0.000 1.256 38 G CA 0.469 45.576 45.100 0.012 0.000 1.042 38 G HN 0.371 nan 8.290 nan 0.000 0.497 39 R N -2.474 118.030 120.500 0.007 0.000 4.024 39 R HA -0.259 4.081 4.340 -0.000 0.000 0.391 39 R C 0.763 177.065 176.300 0.004 0.000 1.157 39 R CA 1.755 57.857 56.100 0.005 0.000 1.215 39 R CB -1.806 28.497 30.300 0.005 0.000 1.738 39 R HN 0.807 nan 8.270 nan 0.000 0.566 40 A N -0.928 121.895 122.820 0.005 0.000 3.837 40 A HA 0.907 5.227 4.320 -0.000 0.000 0.159 40 A C -0.402 177.183 177.584 0.000 0.000 1.157 40 A CA 0.129 52.169 52.037 0.005 0.000 0.890 40 A CB 0.963 19.969 19.000 0.011 0.000 1.553 40 A HN 0.243 nan 8.150 nan 0.000 0.642 41 R N -2.063 118.438 120.500 0.001 0.000 2.716 41 R HA 0.575 4.915 4.340 -0.000 0.000 0.271 41 R C -0.568 175.732 176.300 0.000 0.000 1.028 41 R CA -0.528 55.567 56.100 -0.009 0.000 0.883 41 R CB 1.432 31.723 30.300 -0.014 0.000 1.250 41 R HN 0.555 nan 8.270 nan 0.000 0.465 42 L N -0.554 120.657 121.223 -0.021 0.000 2.691 42 L HA 0.134 4.473 4.340 -0.000 0.000 0.185 42 L C 1.051 177.897 176.870 -0.040 0.000 1.081 42 L CA 0.618 55.455 54.840 -0.005 0.000 0.865 42 L CB 0.171 42.243 42.059 0.022 0.000 1.370 42 L HN 1.034 nan 8.230 nan 0.000 0.488 43 T N -2.681 111.800 114.554 -0.121 0.000 8.413 43 T HA -0.271 4.079 4.350 -0.000 0.000 0.334 43 T C 0.756 175.391 174.700 -0.109 0.000 1.928 43 T CA 1.006 63.031 62.100 -0.126 0.000 2.815 43 T CB -2.264 66.562 68.868 -0.070 0.000 2.611 43 T HN 0.136 nan 8.240 nan 0.000 1.239 44 V N 1.535 121.406 119.914 -0.072 0.000 3.544 44 V HA 0.239 4.359 4.120 -0.000 0.000 0.304 44 V C 1.924 178.060 176.094 0.071 0.000 1.256 44 V CA 1.117 63.441 62.300 0.039 0.000 1.232 44 V CB -0.847 31.047 31.823 0.117 0.000 1.065 44 V HN 0.746 nan 8.190 nan 0.000 0.423 45 S N 0.193 115.839 115.700 -0.090 0.000 2.500 45 S HA -0.089 4.381 4.470 -0.000 0.000 0.239 45 S C 1.154 175.796 174.600 0.071 0.000 0.989 45 S CA 0.615 58.749 58.200 -0.110 0.000 0.951 45 S CB -0.159 62.911 63.200 -0.217 0.000 0.759 45 S HN 0.645 nan 8.310 nan 0.000 0.523 46 K N 0.000 120.436 120.400 0.060 0.000 2.780 46 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 46 K CA 0.000 56.315 56.287 0.047 0.000 0.838 46 K CB 0.000 32.516 32.500 0.027 0.000 1.064 46 K HN 0.000 nan 8.250 nan 0.000 0.543