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 1fle_1_I DATA FIRST_RESID 11 DATA SEQUENCE TKPGScPIIL IRcAMLNPPN RcLKDTDcPG IKKccEGScG MAcFVPQ 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 11 T HA 0.000 nan 4.350 nan 0.000 0.228 11 T C 0.000 174.707 174.700 0.012 0.000 1.109 11 T CA 0.000 62.106 62.100 0.010 0.000 1.349 11 T CB 0.000 68.875 68.868 0.012 0.000 0.612 12 K N 1.965 122.373 120.400 0.013 0.000 2.427 12 K HA 0.789 5.109 4.320 -0.000 0.000 0.252 12 K C -2.720 173.888 176.600 0.013 0.000 0.931 12 K CA -1.882 54.415 56.287 0.016 0.000 0.793 12 K CB 1.378 33.891 32.500 0.022 0.000 1.211 12 K HN -0.154 nan 8.250 nan 0.000 0.426 13 P HA -0.026 nan 4.420 nan 0.000 0.216 13 P C 0.157 177.464 177.300 0.011 0.000 1.153 13 P CA 0.799 63.905 63.100 0.010 0.000 0.844 13 P CB 0.125 31.831 31.700 0.010 0.000 0.787 14 G N -1.219 107.589 108.800 0.014 0.000 2.753 14 G HA2 0.477 4.437 3.960 -0.000 0.000 0.285 14 G HA3 0.477 4.437 3.960 -0.000 0.000 0.285 14 G C -0.685 174.222 174.900 0.013 0.000 1.344 14 G CA -0.316 44.792 45.100 0.013 0.000 1.050 14 G HN -0.036 nan 8.290 nan 0.000 0.532 15 S N -1.810 113.895 115.700 0.007 0.000 2.654 15 S HA 0.423 4.893 4.470 -0.000 0.000 0.283 15 S C -0.097 174.502 174.600 -0.003 0.000 1.180 15 S CA -0.412 57.788 58.200 -0.001 0.000 1.021 15 S CB 1.255 64.448 63.200 -0.011 0.000 1.018 15 S HN 0.648 nan 8.310 nan 0.000 0.532 16 c N 4.008 122.595 118.600 -0.021 0.000 2.466 16 c HA 0.502 5.072 4.570 -0.000 0.000 0.379 16 c C -1.768 172.255 174.090 -0.112 0.000 1.251 16 c CA -1.227 55.067 56.329 -0.058 0.000 2.263 16 c CB 0.013 42.479 42.510 -0.074 0.000 2.511 16 c HN 0.627 nan 8.230 nan 0.000 0.573 17 P HA 0.323 nan 4.420 nan 0.000 0.277 17 P C -0.791 176.368 177.300 -0.235 0.000 1.240 17 P CA -0.059 62.922 63.100 -0.198 0.000 0.798 17 P CB 0.463 32.020 31.700 -0.239 0.000 0.979 18 I N -0.736 119.741 120.570 -0.154 0.000 2.519 18 I HA 0.456 4.626 4.170 -0.000 0.000 0.287 18 I C -0.232 175.796 176.117 -0.149 0.000 1.047 18 I CA -0.574 60.646 61.300 -0.134 0.000 1.381 18 I CB 0.259 38.210 38.000 -0.081 0.000 1.417 18 I HN 0.050 nan 8.210 nan 0.000 0.540 19 I N 5.899 126.382 120.570 -0.144 0.000 2.410 19 I HA 0.244 4.414 4.170 -0.000 0.000 0.286 19 I C 0.200 176.279 176.117 -0.063 0.000 1.009 19 I CA 0.019 61.251 61.300 -0.113 0.000 1.111 19 I CB 1.824 39.732 38.000 -0.153 0.000 1.262 19 I HN 0.652 nan 8.210 nan 0.000 0.443 20 L N 7.696 128.894 121.223 -0.041 0.000 2.685 20 L HA 0.434 4.774 4.340 -0.000 0.000 0.233 20 L C 0.102 176.963 176.870 -0.015 0.000 1.173 20 L CA 0.175 54.999 54.840 -0.027 0.000 0.961 20 L CB -0.098 41.947 42.059 -0.024 0.000 1.217 20 L HN 0.510 nan 8.230 nan 0.000 0.478 21 I N -3.207 117.356 120.570 -0.010 0.000 2.646 21 I HA 0.527 4.697 4.170 -0.000 0.000 0.299 21 I C -0.832 175.287 176.117 0.003 0.000 1.036 21 I CA -0.808 60.491 61.300 -0.001 0.000 1.074 21 I CB 1.764 39.767 38.000 0.005 0.000 1.258 21 I HN -0.125 nan 8.210 nan 0.000 0.430 22 R N 4.309 124.813 120.500 0.005 0.000 2.575 22 R HA 0.448 4.788 4.340 -0.000 0.000 0.293 22 R C -0.738 175.569 176.300 0.011 0.000 0.983 22 R CA -0.582 55.523 56.100 0.009 0.000 0.887 22 R CB 2.058 32.361 30.300 0.005 0.000 1.184 22 R HN 1.056 nan 8.270 nan 0.000 0.445 23 c N 0.744 119.354 118.600 0.016 0.000 2.679 23 c HA 0.362 4.932 4.570 -0.000 0.000 0.417 23 c C 1.445 175.542 174.090 0.010 0.000 1.302 23 c CA -0.693 55.645 56.329 0.014 0.000 1.973 23 c CB -0.162 42.358 42.510 0.017 0.000 2.715 23 c HN 0.837 nan 8.230 nan 0.000 0.628 24 A N 4.108 126.933 122.820 0.008 0.000 2.840 24 A HA 0.443 4.763 4.320 -0.000 0.000 0.269 24 A C 0.245 177.833 177.584 0.006 0.000 1.439 24 A CA -0.027 52.014 52.037 0.007 0.000 1.083 24 A CB -0.614 18.389 19.000 0.005 0.000 1.019 24 A HN 0.993 nan 8.150 nan 0.000 0.607 25 M N 0.303 119.908 119.600 0.008 0.000 2.464 25 M HA 0.490 4.970 4.480 -0.000 0.000 0.308 25 M C -1.599 174.706 176.300 0.008 0.000 1.127 25 M CA -0.973 54.331 55.300 0.007 0.000 0.913 25 M CB 1.603 34.208 32.600 0.008 0.000 1.689 25 M HN 0.182 nan 8.290 nan 0.000 0.445 26 L N 4.207 125.434 121.223 0.007 0.000 2.349 26 L HA 0.319 4.659 4.340 -0.000 0.000 0.275 26 L C 0.011 176.885 176.870 0.007 0.000 1.115 26 L CA 0.889 55.733 54.840 0.006 0.000 0.820 26 L CB 0.332 42.394 42.059 0.005 0.000 1.135 26 L HN 0.892 nan 8.230 nan 0.000 0.445 27 N N 1.776 120.481 118.700 0.008 0.000 2.708 27 N HA -0.150 4.590 4.740 -0.000 0.000 0.255 27 N C -2.395 173.121 175.510 0.010 0.000 1.046 27 N CA -0.096 52.959 53.050 0.009 0.000 0.715 27 N CB -1.174 37.317 38.487 0.007 0.000 0.895 27 N HN 0.475 nan 8.380 nan 0.000 0.545 28 P HA 0.165 nan 4.420 nan 0.000 0.272 28 P C -2.393 174.916 177.300 0.015 0.000 1.223 28 P CA -0.831 62.278 63.100 0.015 0.000 0.784 28 P CB 0.163 31.875 31.700 0.019 0.000 0.923 29 P HA 0.070 nan 4.420 nan 0.000 0.267 29 P C -0.432 176.876 177.300 0.014 0.000 1.205 29 P CA 0.216 63.323 63.100 0.010 0.000 0.765 29 P CB 0.566 32.270 31.700 0.006 0.000 0.828 30 N N 3.099 121.806 118.700 0.013 0.000 2.479 30 N HA 0.167 4.907 4.740 -0.000 0.000 0.285 30 N C 0.960 176.473 175.510 0.006 0.000 1.075 30 N CA -0.468 52.592 53.050 0.016 0.000 0.967 30 N CB 1.527 40.026 38.487 0.019 0.000 1.137 30 N HN 0.332 nan 8.380 nan 0.000 0.472 31 R N 0.188 120.690 120.500 0.002 0.000 2.397 31 R HA 0.210 4.550 4.340 -0.000 0.000 0.241 31 R C -0.013 176.279 176.300 -0.014 0.000 0.914 31 R CA 0.087 56.179 56.100 -0.014 0.000 1.071 31 R CB -0.124 30.158 30.300 -0.031 0.000 1.116 31 R HN 0.704 nan 8.270 nan 0.000 0.524 32 c N -3.555 115.045 118.600 -0.000 0.000 3.253 32 c HA 0.386 4.956 4.570 -0.000 0.000 0.342 32 c C -0.062 174.038 174.090 0.016 0.000 1.306 32 c CA -1.023 55.309 56.329 0.004 0.000 1.207 32 c CB 0.845 43.355 42.510 0.000 0.000 1.479 32 c HN 0.026 nan 8.230 nan 0.000 0.469 33 L N 0.370 121.602 121.223 0.016 0.000 2.806 33 L HA 0.454 4.794 4.340 -0.000 0.000 0.242 33 L C 0.672 177.554 176.870 0.021 0.000 1.068 33 L CA 1.269 56.120 54.840 0.019 0.000 0.923 33 L CB -0.509 41.558 42.059 0.013 0.000 1.364 33 L HN 0.858 nan 8.230 nan 0.000 0.511 34 K N -0.406 120.005 120.400 0.018 0.000 2.328 34 K HA 0.273 4.593 4.320 -0.000 0.000 0.246 34 K C 0.250 176.862 176.600 0.020 0.000 0.955 34 K CA -0.607 55.691 56.287 0.018 0.000 0.817 34 K CB 1.652 34.159 32.500 0.012 0.000 1.208 34 K HN -0.281 nan 8.250 nan 0.000 0.432 35 D N 0.126 120.540 120.400 0.024 0.000 2.221 35 D HA -0.140 4.500 4.640 -0.000 0.000 0.204 35 D C 1.250 177.559 176.300 0.015 0.000 0.982 35 D CA 1.443 55.459 54.000 0.026 0.000 0.857 35 D CB 0.028 40.844 40.800 0.027 0.000 0.934 35 D HN 0.479 nan 8.370 nan 0.000 0.475 36 T N -0.216 114.345 114.554 0.012 0.000 3.113 36 T HA -0.074 4.276 4.350 -0.000 0.000 0.263 36 T C 0.910 175.611 174.700 0.002 0.000 1.143 36 T CA 0.531 62.635 62.100 0.006 0.000 1.090 36 T CB -0.001 68.871 68.868 0.006 0.000 0.922 36 T HN 0.100 nan 8.240 nan 0.000 0.521 37 D N 0.199 120.601 120.400 0.002 0.000 2.340 37 D HA 0.113 4.753 4.640 -0.000 0.000 0.220 37 D C -0.016 176.278 176.300 -0.011 0.000 1.039 37 D CA 0.166 54.164 54.000 -0.003 0.000 0.866 37 D CB 0.252 41.051 40.800 -0.001 0.000 0.913 37 D HN 0.376 nan 8.370 nan 0.000 0.523 38 c N 2.310 120.905 118.600 -0.008 0.000 2.417 38 c HA 0.416 4.986 4.570 -0.000 0.000 0.324 38 c C -2.092 171.991 174.090 -0.011 0.000 1.240 38 c CA -1.634 54.685 56.329 -0.016 0.000 1.632 38 c CB 2.187 44.690 42.510 -0.012 0.000 2.241 38 c HN 0.144 nan 8.230 nan 0.000 0.499 39 P HA 0.320 nan 4.420 nan 0.000 0.274 39 P C 0.761 178.057 177.300 -0.008 0.000 1.231 39 P CA 1.183 64.276 63.100 -0.012 0.000 0.790 39 P CB 0.563 32.253 31.700 -0.017 0.000 0.951 40 G N 3.391 112.189 108.800 -0.004 0.000 2.665 40 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.326 40 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.326 40 G C 0.509 175.412 174.900 0.005 0.000 1.231 40 G CA 0.639 45.739 45.100 0.000 0.000 0.992 40 G HN 0.772 nan 8.290 nan 0.000 0.549 41 I N 0.604 121.179 120.570 0.009 0.000 2.212 41 I HA 0.443 4.613 4.170 -0.000 0.000 0.285 41 I C -0.018 176.112 176.117 0.023 0.000 1.116 41 I CA -0.624 60.686 61.300 0.017 0.000 1.644 41 I CB -0.007 38.004 38.000 0.019 0.000 1.485 41 I HN 0.240 nan 8.210 nan 0.000 0.728 42 K N 3.835 124.245 120.400 0.017 0.000 2.315 42 K HA 0.219 4.539 4.320 -0.000 0.000 0.281 42 K C -0.491 176.130 176.600 0.035 0.000 1.086 42 K CA 0.198 56.495 56.287 0.017 0.000 1.042 42 K CB -0.047 32.459 32.500 0.011 0.000 0.949 42 K HN 0.358 nan 8.250 nan 0.000 0.450 43 K N 2.902 123.334 120.400 0.055 0.000 2.535 43 K HA 0.190 4.510 4.320 -0.000 0.000 0.253 43 K C -1.064 175.609 176.600 0.121 0.000 0.953 43 K CA -0.637 55.704 56.287 0.090 0.000 0.863 43 K CB 1.893 34.462 32.500 0.115 0.000 1.111 43 K HN 0.700 nan 8.250 nan 0.000 0.431 44 c N 3.990 122.645 118.600 0.092 0.000 2.482 44 c HA 0.531 5.101 4.570 -0.000 0.000 0.378 44 c C 0.315 174.497 174.090 0.154 0.000 1.284 44 c CA -0.044 56.347 56.329 0.103 0.000 1.826 44 c CB -1.409 41.137 42.510 0.060 0.000 2.473 44 c HN 0.834 nan 8.230 nan 0.000 0.562 45 c N 4.221 122.984 118.600 0.271 0.000 3.154 45 c HA 0.591 5.161 4.570 -0.000 0.000 0.312 45 c C -0.938 173.294 174.090 0.237 0.000 1.349 45 c CA -0.737 55.721 56.329 0.215 0.000 1.518 45 c CB 1.753 44.332 42.510 0.116 0.000 1.934 45 c HN 0.764 nan 8.230 nan 0.000 0.462 46 E N 1.029 121.270 120.200 0.067 0.000 2.129 46 E HA 0.484 4.834 4.350 -0.000 0.000 0.283 46 E C 0.493 177.100 176.600 0.012 0.000 1.080 46 E CA 0.163 56.591 56.400 0.047 0.000 0.867 46 E CB 0.013 29.703 29.700 -0.016 0.000 1.056 46 E HN 0.810 nan 8.360 nan 0.000 0.404 47 G N 0.992 109.901 108.800 0.183 0.000 2.543 47 G HA2 0.216 4.176 3.960 -0.000 0.000 0.267 47 G HA3 0.216 4.176 3.960 -0.000 0.000 0.267 47 G C 0.868 175.834 174.900 0.110 0.000 1.406 47 G CA -0.141 45.121 45.100 0.271 0.000 1.048 47 G HN 0.493 nan 8.290 nan 0.000 0.548 48 S N -2.821 112.955 115.700 0.126 0.000 2.461 48 S HA -0.031 4.439 4.470 -0.000 0.000 0.228 48 S C 0.979 175.612 174.600 0.055 0.000 1.005 48 S CA 0.889 59.130 58.200 0.068 0.000 0.942 48 S CB -0.188 63.054 63.200 0.070 0.000 0.776 48 S HN 0.681 nan 8.310 nan 0.000 0.514 49 c N 1.317 119.957 118.600 0.066 0.000 3.235 49 c HA 0.669 5.239 4.570 -0.000 0.000 0.198 49 c C 0.588 174.706 174.090 0.048 0.000 1.527 49 c CA 0.300 56.657 56.329 0.045 0.000 1.167 49 c CB -0.520 42.010 42.510 0.034 0.000 1.938 49 c HN 1.115 nan 8.230 nan 0.000 0.593 50 G N 2.522 111.356 108.800 0.056 0.000 2.462 50 G HA2 0.035 3.995 3.960 -0.000 0.000 0.685 50 G HA3 0.035 3.995 3.960 -0.000 0.000 0.685 50 G C -0.842 174.110 174.900 0.087 0.000 1.295 50 G CA -0.747 44.385 45.100 0.054 0.000 0.941 50 G HN 0.457 nan 8.290 nan 0.000 0.554 51 M N 0.750 120.395 119.600 0.076 0.000 2.216 51 M HA 0.591 5.071 4.480 -0.000 0.000 0.356 51 M C 0.578 176.925 176.300 0.078 0.000 1.205 51 M CA 0.324 55.689 55.300 0.109 0.000 1.122 51 M CB 1.286 33.934 32.600 0.080 0.000 1.571 51 M HN 1.427 nan 8.290 nan 0.000 0.464 52 A N 2.042 124.932 122.820 0.117 0.000 2.569 52 A HA 0.661 4.981 4.320 -0.000 0.000 0.290 52 A C -1.440 176.007 177.584 -0.229 0.000 1.136 52 A CA -0.738 51.229 52.037 -0.117 0.000 0.710 52 A CB 1.201 20.042 19.000 -0.265 0.000 1.303 52 A HN 0.864 nan 8.150 nan 0.000 0.413 53 c N 1.348 119.718 118.600 -0.384 0.000 2.322 53 c HA 0.620 5.190 4.570 -0.000 0.000 0.343 53 c C -0.431 173.360 174.090 -0.498 0.000 1.190 53 c CA -0.185 55.975 56.329 -0.282 0.000 1.704 53 c CB -2.519 39.892 42.510 -0.165 0.000 2.293 53 c HN 0.483 nan 8.230 nan 0.000 0.523 54 F N 1.578 121.528 119.950 -0.000 0.000 2.483 54 F HA 0.542 5.069 4.527 -0.000 0.000 0.329 54 F C 0.351 176.151 175.800 -0.000 0.000 1.064 54 F CA -0.922 57.078 58.000 -0.000 0.000 0.986 54 F CB 0.745 39.745 39.000 -0.000 0.000 1.218 54 F HN 0.140 nan 8.300 nan 0.000 0.484 55 V N 4.213 124.240 119.914 0.188 0.000 2.461 55 V HA 0.211 4.331 4.120 -0.000 0.000 0.275 55 V C -1.635 174.529 176.094 0.117 0.000 1.047 55 V CA -1.383 60.981 62.300 0.107 0.000 0.955 55 V CB 0.562 32.429 31.823 0.075 0.000 0.988 55 V HN 0.555 nan 8.190 nan 0.000 0.471 56 P HA 0.231 nan 4.420 nan 0.000 0.288 56 P C -0.746 176.575 177.300 0.035 0.000 1.291 56 P CA -0.289 62.845 63.100 0.056 0.000 0.766 56 P CB 1.013 32.739 31.700 0.043 0.000 1.242 57 Q N 0.000 119.811 119.800 0.019 0.000 0.000 57 Q HA 0.000 4.340 4.340 -0.000 0.000 0.000 57 Q CA 0.000 55.809 55.803 0.009 0.000 0.000 57 Q CB 0.000 28.737 28.738 -0.001 0.000 0.000 57 Q HN 0.000 nan 8.270 nan 0.000 0.000