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 1sh1_1_A DATA FIRST_RESID 1 DATA SEQUENCE AAcKcDDEGP DIRTAPLTGT VDLGScNAGW EKcASYYTII ADccRKKK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.607 177.584 0.038 0.000 1.274 1 A CA 0.000 52.063 52.037 0.043 0.000 0.836 1 A CB 0.000 19.035 19.000 0.059 0.000 0.831 2 A N 2.842 125.683 122.820 0.035 0.000 2.404 2 A HA 0.474 nan 4.320 nan 0.000 0.273 2 A C -0.770 176.811 177.584 -0.005 0.000 1.144 2 A CA -0.072 51.975 52.037 0.017 0.000 0.806 2 A CB -0.291 18.720 19.000 0.019 0.000 1.080 2 A HN 0.141 8.313 8.150 0.037 0.000 0.509 3 c N 5.108 123.669 118.600 -0.066 0.000 2.493 3 c HA 0.319 nan 4.570 nan 0.000 0.326 3 c C -1.780 172.234 174.090 -0.127 0.000 1.200 3 c CA -1.229 54.991 56.329 -0.181 0.000 1.739 3 c CB 2.949 45.207 42.510 -0.420 0.000 2.300 3 c HN 0.875 8.954 8.230 -0.052 0.119 0.500 4 K N 3.032 123.363 120.400 -0.116 0.000 2.174 4 K HA 0.283 nan 4.320 nan 0.000 0.275 4 K C -0.908 175.645 176.600 -0.078 0.000 1.015 4 K CA -0.265 55.985 56.287 -0.062 0.000 0.933 4 K CB 1.445 33.936 32.500 -0.015 0.000 1.025 4 K HN 0.116 8.291 8.250 -0.124 0.000 0.463 5 c N 7.344 125.915 118.600 -0.049 0.000 2.295 5 c HA 0.188 nan 4.570 nan 0.000 0.331 5 c C 0.042 174.120 174.090 -0.020 0.000 1.280 5 c CA -0.324 55.980 56.329 -0.041 0.000 1.746 5 c CB 0.124 42.614 42.510 -0.033 0.000 2.328 5 c HN 0.218 8.426 8.230 -0.036 0.000 0.521 6 D N 3.798 124.190 120.400 -0.013 0.000 2.120 6 D HA -0.079 nan 4.640 nan 0.000 0.202 6 D C 0.692 176.992 176.300 0.001 0.000 0.972 6 D CA 2.410 56.410 54.000 0.001 0.000 0.837 6 D CB 0.625 41.432 40.800 0.013 0.000 0.989 6 D HN 0.401 8.759 8.370 -0.021 0.000 0.469 7 D N 1.340 121.740 120.400 -0.001 0.000 2.608 7 D HA 0.043 nan 4.640 nan 0.000 0.224 7 D C -0.671 175.623 176.300 -0.010 0.000 1.123 7 D CA 0.399 54.398 54.000 -0.002 0.000 1.030 7 D CB -1.160 39.642 40.800 0.003 0.000 1.093 7 D HN -0.178 8.080 8.370 -0.002 0.110 0.497 8 E N 3.550 123.744 120.200 -0.010 0.000 1.999 8 E HA -0.056 nan 4.350 nan 0.000 0.296 8 E C 0.183 176.774 176.600 -0.015 0.000 1.187 8 E CA -0.980 55.411 56.400 -0.014 0.000 1.229 8 E CB -1.094 28.600 29.700 -0.011 0.000 1.131 8 E HN -0.423 7.874 8.360 -0.006 0.060 0.478 9 G N 2.198 110.986 108.800 -0.020 0.000 2.630 9 G HA2 -0.063 nan 3.960 nan 0.000 0.236 9 G HA3 -0.063 nan 3.960 nan 0.000 0.236 9 G C -1.092 173.793 174.900 -0.025 0.000 1.248 9 G CA -1.348 43.739 45.100 -0.023 0.000 0.844 9 G HN -0.462 7.750 8.290 -0.021 0.066 0.588 10 P HA -0.049 nan 4.420 nan 0.000 0.226 10 P C -0.666 176.617 177.300 -0.028 0.000 1.146 10 P CA 1.239 64.325 63.100 -0.023 0.000 0.773 10 P CB 0.403 32.090 31.700 -0.021 0.000 0.772 11 D N -1.189 119.189 120.400 -0.037 0.000 3.085 11 D HA 0.109 nan 4.640 nan 0.000 0.243 11 D C -1.090 175.183 176.300 -0.044 0.000 1.232 11 D CA 0.110 54.084 54.000 -0.044 0.000 0.913 11 D CB -1.408 39.356 40.800 -0.059 0.000 1.108 11 D HN 0.207 8.465 8.370 -0.038 0.089 0.468 12 I N 1.622 122.171 120.570 -0.034 0.000 2.349 12 I HA -0.223 nan 4.170 nan 0.000 0.302 12 I C 0.355 176.454 176.117 -0.029 0.000 1.180 12 I CA 0.894 62.176 61.300 -0.030 0.000 1.405 12 I CB -1.107 36.880 38.000 -0.023 0.000 1.474 12 I HN -0.310 7.808 8.210 -0.029 0.074 0.632 13 R N 7.252 127.732 120.500 -0.035 0.000 2.115 13 R HA -0.146 nan 4.340 nan 0.000 0.226 13 R C 0.710 176.995 176.300 -0.024 0.000 1.100 13 R CA 1.638 57.719 56.100 -0.032 0.000 0.980 13 R CB -0.606 29.669 30.300 -0.041 0.000 0.875 13 R HN 0.353 8.550 8.270 -0.043 0.048 0.445 14 T N -7.423 107.117 114.554 -0.022 0.000 3.426 14 T HA 0.289 nan 4.350 nan 0.000 0.195 14 T C -1.020 173.672 174.700 -0.013 0.000 0.963 14 T CA -0.444 61.647 62.100 -0.016 0.000 1.154 14 T CB 1.224 70.083 68.868 -0.014 0.000 1.377 14 T HN -0.187 8.037 8.240 -0.026 0.000 0.342 15 A N 0.710 123.522 122.820 -0.013 0.000 2.534 15 A HA 0.541 nan 4.320 nan 0.000 0.300 15 A C -2.870 174.706 177.584 -0.013 0.000 1.223 15 A CA -0.589 51.441 52.037 -0.011 0.000 0.666 15 A CB -0.501 18.495 19.000 -0.007 0.000 1.316 15 A HN -0.512 7.628 8.150 -0.016 0.000 0.468 16 P HA -0.129 nan 4.420 nan 0.000 0.217 16 P C -0.616 176.673 177.300 -0.018 0.000 1.148 16 P CA 1.380 64.472 63.100 -0.013 0.000 0.828 16 P CB 0.312 32.007 31.700 -0.008 0.000 0.783 17 L N -1.613 119.602 121.223 -0.013 0.000 2.505 17 L HA -0.111 nan 4.340 nan 0.000 0.279 17 L C -0.265 176.595 176.870 -0.016 0.000 1.211 17 L CA 0.454 55.285 54.840 -0.014 0.000 1.059 17 L CB -1.610 40.446 42.059 -0.004 0.000 1.340 17 L HN -0.180 8.046 8.230 -0.008 -0.001 0.447 18 T N -1.377 113.163 114.554 -0.023 0.000 3.057 18 T HA 0.217 nan 4.350 nan 0.000 0.254 18 T C 0.931 175.621 174.700 -0.016 0.000 0.965 18 T CA -0.094 61.991 62.100 -0.025 0.000 0.978 18 T CB 1.385 70.231 68.868 -0.037 0.000 1.169 18 T HN -0.128 8.054 8.240 -0.030 0.040 0.489 19 G N 3.949 112.737 108.800 -0.020 0.000 2.544 19 G HA2 -0.023 nan 3.960 nan 0.000 0.242 19 G HA3 -0.023 nan 3.960 nan 0.000 0.242 19 G C -1.303 173.620 174.900 0.038 0.000 1.247 19 G CA 0.251 45.355 45.100 0.007 0.000 0.840 19 G HN -0.489 7.777 8.290 -0.039 0.000 0.578 20 T N 3.446 118.086 114.554 0.143 0.000 2.855 20 T HA 0.464 nan 4.350 nan 0.000 0.281 20 T C -0.541 174.174 174.700 0.025 0.000 1.007 20 T CA -0.676 61.499 62.100 0.125 0.000 1.009 20 T CB 2.122 71.152 68.868 0.270 0.000 0.983 20 T HN 0.458 8.749 8.240 0.255 0.102 0.455 21 V N 4.883 124.787 119.914 -0.018 0.000 2.390 21 V HA -0.092 nan 4.120 nan 0.000 0.260 21 V C -0.669 175.400 176.094 -0.042 0.000 1.043 21 V CA 0.681 62.971 62.300 -0.016 0.000 1.047 21 V CB -1.541 30.320 31.823 0.063 0.000 1.066 21 V HN 0.224 8.414 8.190 0.000 0.000 0.481 22 D N 8.341 128.700 120.400 -0.067 0.000 2.168 22 D HA 0.278 nan 4.640 nan 0.000 0.246 22 D C -1.280 174.984 176.300 -0.059 0.000 1.050 22 D CA -0.534 53.390 54.000 -0.127 0.000 0.857 22 D CB 3.067 43.754 40.800 -0.188 0.000 1.169 22 D HN 0.639 8.984 8.370 -0.041 0.000 0.453 23 L N 3.119 124.301 121.223 -0.069 0.000 2.360 23 L HA -0.011 nan 4.340 nan 0.000 0.276 23 L C 1.707 178.564 176.870 -0.021 0.000 1.121 23 L CA 0.809 55.631 54.840 -0.030 0.000 0.845 23 L CB 0.037 42.075 42.059 -0.034 0.000 1.143 23 L HN 0.449 8.615 8.230 -0.107 0.000 0.452 24 G N 6.572 115.379 108.800 0.013 0.000 5.359 24 G HA2 -0.558 nan 3.960 nan 0.000 0.333 24 G HA3 -0.558 nan 3.960 nan 0.000 0.333 24 G C -0.992 173.926 174.900 0.031 0.000 1.365 24 G CA 1.212 46.327 45.100 0.024 0.000 1.008 24 G HN 0.898 9.096 8.290 0.028 0.109 0.816 25 S N 0.943 116.645 115.700 0.003 0.000 2.837 25 S HA 0.298 nan 4.470 nan 0.000 0.314 25 S C -1.257 173.329 174.600 -0.024 0.000 1.098 25 S CA -1.774 56.428 58.200 0.004 0.000 0.903 25 S CB 2.541 65.743 63.200 0.002 0.000 1.310 25 S HN -0.161 8.077 8.310 -0.018 0.062 0.581 26 c N -0.066 118.527 118.600 -0.011 0.000 2.529 26 c HA 0.376 nan 4.570 nan 0.000 0.329 26 c C -1.277 172.798 174.090 -0.026 0.000 1.194 26 c CA -1.332 54.985 56.329 -0.020 0.000 1.779 26 c CB 2.197 44.748 42.510 0.068 0.000 2.322 26 c HN 0.243 8.478 8.230 0.007 0.000 0.500 27 N N 1.897 120.549 118.700 -0.079 0.000 2.476 27 N HA 0.079 nan 4.740 nan 0.000 0.276 27 N C -0.665 174.942 175.510 0.162 0.000 1.204 27 N CA -1.145 51.873 53.050 -0.054 0.000 0.974 27 N CB 1.330 39.619 38.487 -0.330 0.000 1.204 27 N HN 0.147 8.447 8.380 -0.133 0.000 0.543 28 A N 0.870 123.781 122.820 0.150 0.000 2.545 28 A HA -0.072 nan 4.320 nan 0.000 0.253 28 A C 0.512 178.252 177.584 0.260 0.000 1.074 28 A CA 1.767 53.903 52.037 0.165 0.000 0.760 28 A CB -0.755 18.308 19.000 0.105 0.000 1.005 28 A HN 0.457 8.661 8.150 0.090 0.000 0.506 29 G N 2.331 111.236 108.800 0.176 0.000 2.157 29 G HA2 -0.255 nan 3.960 nan 0.000 0.248 29 G HA3 -0.255 nan 3.960 nan 0.000 0.248 29 G C -0.849 174.059 174.900 0.013 0.000 0.979 29 G CA 0.044 45.189 45.100 0.075 0.000 0.650 29 G HN 0.240 8.608 8.290 0.129 0.000 0.529 30 W N -0.735 120.562 121.300 -0.004 0.000 2.299 30 W HA 0.290 nan 4.660 nan 0.000 0.319 30 W C -1.263 175.252 176.519 -0.006 0.000 1.008 30 W CA -1.244 56.097 57.345 -0.007 0.000 1.384 30 W CB 0.271 29.727 29.460 -0.007 0.000 1.220 30 W HN -0.207 8.072 8.180 0.450 0.171 0.402 31 E N 3.984 124.269 120.200 0.142 0.000 2.242 31 E HA 0.301 nan 4.350 nan 0.000 0.275 31 E C -0.344 176.306 176.600 0.083 0.000 1.002 31 E CA -2.235 54.217 56.400 0.087 0.000 0.841 31 E CB 3.266 32.985 29.700 0.033 0.000 1.109 31 E HN 0.494 8.893 8.360 0.065 0.000 0.394 32 K N 3.863 124.304 120.400 0.069 0.000 2.430 32 K HA -0.278 nan 4.320 nan 0.000 0.280 32 K C -0.611 176.009 176.600 0.034 0.000 1.063 32 K CA 1.621 57.942 56.287 0.057 0.000 1.071 32 K CB -0.356 32.176 32.500 0.054 0.000 0.899 32 K HN 0.442 8.730 8.250 0.064 0.000 0.473 33 c N 4.623 123.237 118.600 0.023 0.000 2.568 33 c HA 0.044 nan 4.570 nan 0.000 0.284 33 c C -1.103 172.979 174.090 -0.013 0.000 1.338 33 c CA 0.662 56.989 56.329 -0.004 0.000 1.724 33 c CB 1.326 43.824 42.510 -0.021 0.000 2.131 33 c HN 0.803 8.949 8.230 0.032 0.103 0.513 34 A N -0.529 122.275 122.820 -0.027 0.000 2.545 34 A HA 0.455 nan 4.320 nan 0.000 0.300 34 A C -0.435 177.169 177.584 0.034 0.000 1.252 34 A CA -0.837 51.194 52.037 -0.010 0.000 0.753 34 A CB 0.397 19.354 19.000 -0.073 0.000 1.144 34 A HN -0.442 7.684 8.150 -0.039 0.000 0.457 35 S N 5.616 121.361 115.700 0.075 0.000 2.389 35 S HA -0.390 nan 4.470 nan 0.000 0.231 35 S C -0.203 174.513 174.600 0.193 0.000 1.052 35 S CA 3.307 61.573 58.200 0.109 0.000 1.053 35 S CB 0.289 63.549 63.200 0.101 0.000 0.886 35 S HN 0.580 8.931 8.310 0.068 0.000 0.456 36 Y N -1.566 118.772 120.300 0.063 0.000 2.425 36 Y HA 0.269 nan 4.550 nan 0.000 0.344 36 Y C -1.958 174.045 175.900 0.172 0.000 0.969 36 Y CA -1.742 56.413 58.100 0.092 0.000 1.052 36 Y CB 3.056 41.555 38.460 0.065 0.000 1.215 36 Y HN -0.919 7.507 8.280 0.244 0.000 0.451 37 Y N 7.136 127.088 120.300 -0.579 0.000 3.127 37 Y HA 0.336 nan 4.550 nan 0.000 0.196 37 Y C -1.155 174.301 175.900 -0.739 0.000 0.920 37 Y CA -0.015 57.787 58.100 -0.497 0.000 1.664 37 Y CB 2.083 40.408 38.460 -0.223 0.000 1.399 37 Y HN -0.073 8.033 8.280 -0.290 0.000 0.435 38 T N -2.596 111.640 114.554 -0.530 0.000 2.916 38 T HA 0.491 nan 4.350 nan 0.000 0.292 38 T C 1.353 175.958 174.700 -0.159 0.000 1.055 38 T CA -1.896 59.943 62.100 -0.435 0.000 1.009 38 T CB 2.780 71.454 68.868 -0.323 0.000 1.118 38 T HN -0.243 7.874 8.240 -0.205 0.000 0.497 39 I N -0.276 120.317 120.570 0.038 0.000 3.940 39 I HA -0.526 nan 4.170 nan 0.000 0.148 39 I C -0.011 176.245 176.117 0.233 0.000 0.729 39 I CA 2.986 64.402 61.300 0.195 0.000 0.920 39 I CB -0.427 37.626 38.000 0.088 0.000 0.732 39 I HN 0.371 8.578 8.210 -0.006 0.000 0.270 40 I N -5.304 115.340 120.570 0.124 0.000 3.531 40 I HA 0.406 nan 4.170 nan 0.000 0.341 40 I C -1.794 174.376 176.117 0.088 0.000 1.550 40 I CA -1.975 59.389 61.300 0.106 0.000 1.087 40 I CB -1.059 36.977 38.000 0.059 0.000 1.408 40 I HN -0.640 7.613 8.210 0.072 0.000 0.484 41 A N 1.155 124.039 122.820 0.108 0.000 2.459 41 A HA 0.676 nan 4.320 nan 0.000 0.296 41 A C -2.692 174.963 177.584 0.118 0.000 1.039 41 A CA -0.209 51.883 52.037 0.091 0.000 0.698 41 A CB 2.954 22.003 19.000 0.082 0.000 1.261 41 A HN 0.464 8.535 8.150 0.134 0.160 0.405 42 D N 0.614 121.073 120.400 0.099 0.000 2.419 42 D HA 0.751 nan 4.640 nan 0.000 0.234 42 D C -1.393 174.911 176.300 0.006 0.000 1.014 42 D CA -2.804 51.248 54.000 0.086 0.000 0.919 42 D CB 2.723 43.590 40.800 0.111 0.000 1.366 42 D HN 0.500 8.908 8.370 0.064 0.000 0.490 43 c N 0.330 118.898 118.600 -0.054 0.000 2.255 43 c HA 0.649 nan 4.570 nan 0.000 0.326 43 c C -0.297 173.795 174.090 0.004 0.000 1.258 43 c CA -0.643 55.620 56.329 -0.110 0.000 1.676 43 c CB -0.774 41.565 42.510 -0.285 0.000 2.314 43 c HN 0.292 8.503 8.230 -0.031 0.000 0.509 44 c N 5.979 124.634 118.600 0.091 0.000 2.507 44 c HA 0.766 nan 4.570 nan 0.000 0.319 44 c C -1.973 172.333 174.090 0.359 0.000 1.208 44 c CA -1.021 55.445 56.329 0.228 0.000 1.619 44 c CB 3.882 46.569 42.510 0.294 0.000 2.230 44 c HN 1.051 9.443 8.230 0.085 -0.111 0.492 45 R N 2.668 123.277 120.500 0.181 0.000 2.265 45 R HA 0.382 nan 4.340 nan 0.000 0.328 45 R C -1.798 174.335 176.300 -0.279 0.000 0.969 45 R CA -1.555 54.526 56.100 -0.033 0.000 0.832 45 R CB 2.135 32.410 30.300 -0.043 0.000 1.139 45 R HN 1.001 9.247 8.270 0.139 0.107 0.457 46 K N 7.626 127.537 120.400 -0.815 0.000 2.237 46 K HA -0.073 nan 4.320 nan 0.000 0.283 46 K C -1.252 175.039 176.600 -0.516 0.000 1.080 46 K CA 0.365 55.976 56.287 -1.126 0.000 0.965 46 K CB -0.110 31.378 32.500 -1.687 0.000 1.098 46 K HN 0.700 8.435 8.250 -0.859 0.000 0.434 47 K N 5.101 125.299 120.400 -0.336 0.000 2.221 47 K HA 0.305 nan 4.320 nan 0.000 0.258 47 K C -1.462 175.047 176.600 -0.152 0.000 0.944 47 K CA -1.522 54.649 56.287 -0.193 0.000 0.823 47 K CB 1.549 33.975 32.500 -0.124 0.000 1.113 47 K HN -0.104 7.950 8.250 -0.326 0.000 0.431 48 K N 0.000 120.328 120.400 -0.120 0.000 2.780 48 K HA 0.000 nan 4.320 nan 0.000 0.191 48 K CA 0.000 56.237 56.287 -0.083 0.000 0.838 48 K CB 0.000 32.455 32.500 -0.074 0.000 1.064 48 K HN 0.000 8.176 8.250 -0.124 0.000 0.543