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 2emf_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGTGG KHFECTECGK AFTRKSTLSM HQKIHTGEKP SGPSSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.899 174.900 -0.002 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 2 S N 0.121 115.820 115.700 -0.002 0.000 2.475 2 S HA 0.285 4.753 4.470 -0.003 0.000 0.281 2 S C 0.149 174.748 174.600 -0.003 0.000 1.198 2 S CA -0.136 58.062 58.200 -0.003 0.000 1.063 2 S CB 0.459 63.657 63.200 -0.003 0.000 0.972 2 S HN 0.086 8.395 8.310 -0.002 0.000 0.486 3 S N 3.765 119.463 115.700 -0.003 0.000 2.891 3 S HA 0.099 4.567 4.470 -0.003 0.000 0.247 3 S C -0.343 174.255 174.600 -0.004 0.000 1.063 3 S CA 0.103 58.301 58.200 -0.003 0.000 0.857 3 S CB 0.717 63.915 63.200 -0.003 0.000 0.800 3 S HN 0.538 8.846 8.310 -0.003 0.000 0.540 4 G N -0.011 108.786 108.800 -0.004 0.000 2.601 4 G HA2 0.311 4.267 3.960 -0.006 0.000 0.317 4 G HA3 0.311 4.268 3.960 -0.004 0.000 0.317 4 G C -1.305 173.590 174.900 -0.008 0.000 1.246 4 G CA -0.604 44.493 45.100 -0.005 0.000 1.012 4 G HN -0.434 7.854 8.290 -0.003 0.000 0.494 5 S N -1.158 114.535 115.700 -0.012 0.000 3.249 5 S HA 0.124 4.586 4.470 -0.013 0.000 0.237 5 S C 0.280 174.865 174.600 -0.024 0.000 1.007 5 S CA 0.060 58.250 58.200 -0.017 0.000 0.811 5 S CB 1.130 64.319 63.200 -0.019 0.000 0.832 5 S HN 0.330 8.633 8.310 -0.013 0.000 0.573 6 S N 2.522 118.202 115.700 -0.034 0.000 2.252 6 S HA 0.196 4.635 4.470 -0.052 0.000 0.187 6 S C -0.878 173.696 174.600 -0.044 0.000 1.587 6 S CA -0.405 57.761 58.200 -0.056 0.000 1.215 6 S CB 0.072 63.216 63.200 -0.093 0.000 1.085 6 S HN -0.245 8.046 8.310 -0.031 0.000 0.466 7 G N 4.881 113.679 108.800 -0.003 0.000 2.601 7 G HA2 -0.297 3.695 3.960 0.054 0.000 0.252 7 G HA3 -0.297 3.702 3.960 0.064 0.000 0.252 7 G C 0.696 175.606 174.900 0.016 0.000 1.294 7 G CA 0.262 45.384 45.100 0.036 0.000 0.912 7 G HN 0.169 8.460 8.290 0.001 0.000 0.574 8 T N -1.505 113.064 114.554 0.025 0.000 2.953 8 T HA 0.186 4.539 4.350 0.006 0.000 0.247 8 T C 0.890 175.594 174.700 0.007 0.000 1.029 8 T CA 0.814 62.921 62.100 0.012 0.000 1.144 8 T CB 0.375 69.250 68.868 0.012 0.000 0.870 8 T HN 0.328 8.596 8.240 0.047 0.000 0.446 9 G N 0.149 108.956 108.800 0.012 0.000 4.167 9 G HA2 0.003 3.959 3.960 -0.007 0.000 0.201 9 G HA3 0.003 3.967 3.960 0.007 0.000 0.201 9 G C -0.500 174.404 174.900 0.006 0.000 1.186 9 G CA -0.110 44.992 45.100 0.004 0.000 0.979 9 G HN -0.434 7.872 8.290 0.026 0.000 0.460 10 G N 1.293 110.111 108.800 0.029 0.000 2.368 10 G HA2 -0.195 3.788 3.960 0.040 0.000 0.233 10 G HA3 -0.195 3.804 3.960 0.066 0.000 0.233 10 G C 0.026 174.938 174.900 0.020 0.000 1.267 10 G CA 0.150 45.277 45.100 0.044 0.000 0.873 10 G HN -0.080 8.230 8.290 0.033 0.000 0.539 11 K N 3.356 123.763 120.400 0.011 0.000 2.142 11 K HA -0.018 4.149 4.320 -0.254 0.000 0.250 11 K C -0.842 175.712 176.600 -0.078 0.000 1.148 11 K CA -0.684 55.540 56.287 -0.106 0.000 1.040 11 K CB -1.404 31.106 32.500 0.017 0.000 1.569 11 K HN 0.148 8.429 8.250 0.052 0.000 0.361 12 H N 1.306 120.277 119.070 -0.165 0.000 2.517 12 H HA 0.244 5.021 4.556 0.150 -0.132 0.317 12 H C -0.937 174.299 175.328 -0.154 0.000 1.080 12 H CA -1.734 54.293 56.048 -0.034 0.000 1.301 12 H CB 0.569 30.325 29.762 -0.012 0.000 1.425 12 H HN -0.497 7.606 8.280 -0.245 0.030 0.471 13 F N 4.823 124.858 119.950 0.142 0.000 2.404 13 F HA 0.193 4.710 4.527 -0.016 0.000 0.354 13 F C -0.962 175.012 175.800 0.290 0.000 1.122 13 F CA -1.371 56.702 58.000 0.122 0.000 1.080 13 F CB 1.248 40.313 39.000 0.109 0.000 1.131 13 F HN 0.460 9.166 8.300 0.677 0.000 0.471 14 E N 3.768 124.182 120.200 0.357 0.000 2.248 14 E HA 0.342 5.127 4.350 0.370 -0.213 0.272 14 E C -1.119 175.679 176.600 0.330 0.000 1.008 14 E CA -1.989 54.613 56.400 0.336 0.000 0.856 14 E CB 2.869 32.709 29.700 0.235 0.000 1.120 14 E HN 0.292 8.771 8.360 0.199 0.000 0.397 15 C N 5.216 124.732 119.300 0.361 0.000 2.373 15 C HA 0.206 4.852 4.460 0.310 0.000 0.354 15 C C 1.313 176.406 174.990 0.171 0.000 1.249 15 C CA -0.819 58.402 59.018 0.339 0.000 1.784 15 C CB -0.155 27.925 27.740 0.566 0.000 2.408 15 C HN 0.307 8.714 8.230 0.346 0.031 0.542 16 T N 6.860 121.476 114.554 0.103 0.000 2.977 16 T HA -0.238 4.140 4.350 0.047 0.000 0.271 16 T C 0.365 175.041 174.700 -0.040 0.000 1.105 16 T CA 2.380 64.501 62.100 0.035 0.000 1.116 16 T CB -0.289 68.594 68.868 0.026 0.000 0.878 16 T HN 0.527 8.839 8.240 0.120 0.000 0.509 17 E N 1.396 121.518 120.200 -0.130 0.000 2.011 17 E HA -0.059 4.117 4.350 -0.292 0.000 0.191 17 E C 0.972 177.410 176.600 -0.270 0.000 0.980 17 E CA 1.724 57.881 56.400 -0.405 0.000 0.814 17 E CB -0.061 28.906 29.700 -1.221 0.000 0.775 17 E HN 0.086 8.348 8.360 -0.059 0.062 0.454 18 C N -4.888 114.349 119.300 -0.105 0.000 2.520 18 C HA 0.352 4.850 4.460 0.063 0.000 0.291 18 C C 0.621 175.675 174.990 0.105 0.000 1.364 18 C CA -0.212 58.872 59.018 0.110 0.000 1.781 18 C CB 1.919 29.870 27.740 0.351 0.000 2.171 18 C HN 0.178 8.389 8.230 -0.032 0.000 0.516 19 G N 0.028 108.915 108.800 0.145 0.000 2.151 19 G HA2 -0.302 3.849 3.960 0.110 0.000 0.140 19 G HA3 -0.302 3.698 3.960 0.066 0.000 0.140 19 G C -1.314 173.629 174.900 0.072 0.000 1.020 19 G CA -0.480 44.681 45.100 0.102 0.000 0.688 19 G HN -0.198 8.226 8.290 0.223 0.000 0.500 20 K N 1.099 121.556 120.400 0.094 0.000 2.339 20 K HA -0.017 4.178 4.320 -0.208 0.000 0.286 20 K C -1.188 175.255 176.600 -0.262 0.000 1.050 20 K CA -0.281 55.898 56.287 -0.180 0.000 0.956 20 K CB 0.917 33.190 32.500 -0.379 0.000 0.990 20 K HN -0.737 7.656 8.250 0.239 0.000 0.475 21 A N 6.384 128.998 122.820 -0.343 0.000 2.276 21 A HA 0.099 4.640 4.320 0.132 -0.141 0.300 21 A C -1.114 176.259 177.584 -0.353 0.000 1.235 21 A CA -0.581 51.364 52.037 -0.153 0.000 0.867 21 A CB 0.486 19.399 19.000 -0.144 0.000 1.137 21 A HN 0.296 8.242 8.150 -0.341 0.000 0.527 22 F N 3.452 123.486 119.950 0.140 0.000 2.480 22 F HA 0.215 4.775 4.527 0.055 0.000 0.329 22 F C 0.728 176.643 175.800 0.191 0.000 1.091 22 F CA -1.086 56.983 58.000 0.115 0.000 0.972 22 F CB 2.666 41.719 39.000 0.088 0.000 1.150 22 F HN 0.718 9.202 8.300 0.499 0.115 0.467 23 T N 1.115 115.842 114.554 0.288 0.000 3.148 23 T HA -0.112 4.401 4.350 0.272 0.000 0.253 23 T C -1.034 173.814 174.700 0.246 0.000 1.134 23 T CA 0.144 62.389 62.100 0.241 0.000 1.051 23 T CB -0.126 68.826 68.868 0.140 0.000 0.959 23 T HN 0.343 8.723 8.240 0.234 0.000 0.525 24 R N 0.326 120.975 120.500 0.248 0.000 2.575 24 R HA 0.281 4.688 4.340 0.112 0.000 0.293 24 R C -0.191 176.092 176.300 -0.029 0.000 0.983 24 R CA -1.078 55.090 56.100 0.114 0.000 0.887 24 R CB 2.291 32.632 30.300 0.067 0.000 1.184 24 R HN -0.400 7.973 8.270 0.325 0.091 0.445 25 K N 5.167 125.409 120.400 -0.263 0.000 2.097 25 K HA -0.291 3.457 4.320 -0.954 0.000 0.205 25 K C 1.105 177.486 176.600 -0.364 0.000 1.050 25 K CA 3.835 59.721 56.287 -0.669 0.000 0.938 25 K CB -0.157 31.800 32.500 -0.904 0.000 0.718 25 K HN 0.731 8.881 8.250 -0.166 0.000 0.442 26 S N -1.950 113.620 115.700 -0.216 0.000 2.371 26 S HA -0.122 4.249 4.470 -0.164 0.000 0.224 26 S C 1.966 176.478 174.600 -0.147 0.000 1.029 26 S CA 3.065 61.173 58.200 -0.154 0.000 0.978 26 S CB -1.525 61.616 63.200 -0.097 0.000 0.833 26 S HN 0.005 8.210 8.310 -0.175 0.000 0.466 27 T N 5.126 119.605 114.554 -0.125 0.000 2.684 27 T HA -0.280 4.015 4.350 -0.093 0.000 0.267 27 T C 1.726 176.232 174.700 -0.323 0.000 1.036 27 T CA 4.537 66.558 62.100 -0.131 0.000 1.148 27 T CB -0.206 68.652 68.868 -0.016 0.000 0.863 27 T HN -0.344 7.839 8.240 -0.095 0.000 0.436 28 L N 1.537 122.472 121.223 -0.479 0.000 1.970 28 L HA -0.341 2.980 4.340 -1.699 0.000 0.212 28 L C 1.226 177.873 176.870 -0.371 0.000 1.071 28 L CA 3.565 57.928 54.840 -0.796 0.000 0.751 28 L CB -0.634 41.160 42.059 -0.442 0.000 0.889 28 L HN -0.504 7.545 8.230 -0.303 0.000 0.432 29 S N -1.626 113.931 115.700 -0.238 0.000 2.413 29 S HA -0.406 3.994 4.470 -0.117 0.000 0.237 29 S C 2.098 176.620 174.600 -0.130 0.000 1.044 29 S CA 3.600 61.709 58.200 -0.151 0.000 1.024 29 S CB -0.650 62.468 63.200 -0.137 0.000 0.829 29 S HN -0.442 7.716 8.310 -0.254 0.000 0.475 30 M N -1.829 117.686 119.600 -0.142 0.000 2.288 30 M HA -0.199 4.230 4.480 -0.085 0.000 0.266 30 M C 1.018 177.263 176.300 -0.093 0.000 1.072 30 M CA 2.600 57.840 55.300 -0.101 0.000 1.132 30 M CB 0.217 32.769 32.600 -0.080 0.000 1.386 30 M HN -0.785 7.266 8.290 -0.176 0.133 0.432 31 H N -0.318 118.607 119.070 -0.241 0.000 2.333 31 H HA -0.131 4.354 4.556 -0.117 0.000 0.302 31 H C 2.317 177.585 175.328 -0.099 0.000 1.075 31 H CA 3.431 59.364 56.048 -0.192 0.000 1.348 31 H CB 0.476 30.024 29.762 -0.357 0.000 1.393 31 H HN -0.112 7.932 8.280 -0.178 0.129 0.509 32 Q N -0.984 118.651 119.800 -0.275 0.000 2.308 32 Q HA -0.344 3.939 4.340 -0.094 0.000 0.209 32 Q C 2.464 178.380 176.000 -0.141 0.000 0.985 32 Q CA 3.047 58.761 55.803 -0.149 0.000 0.881 32 Q CB -0.476 28.258 28.738 -0.007 0.000 0.917 32 Q HN 0.325 8.516 8.270 -0.133 0.000 0.443 33 K N -0.993 119.314 120.400 -0.154 0.000 2.211 33 K HA -0.291 3.987 4.320 -0.070 0.000 0.204 33 K C 1.791 178.307 176.600 -0.140 0.000 1.047 33 K CA 2.685 58.906 56.287 -0.110 0.000 0.935 33 K CB -0.334 32.113 32.500 -0.088 0.000 0.728 33 K HN -0.322 7.682 8.250 -0.157 0.151 0.452 34 I N -6.663 113.750 120.570 -0.261 0.000 2.493 34 I HA -0.289 3.774 4.170 -0.178 0.000 0.254 34 I C 1.496 177.433 176.117 -0.299 0.000 1.160 34 I CA 2.828 63.952 61.300 -0.293 0.000 1.445 34 I CB -0.093 37.672 38.000 -0.391 0.000 1.086 34 I HN 0.120 7.966 8.210 -0.343 0.159 0.433 35 H N -0.918 118.066 119.070 -0.144 0.000 2.415 35 H HA 0.067 4.586 4.556 -0.062 0.000 0.297 35 H C 1.352 176.646 175.328 -0.056 0.000 1.048 35 H CA 2.428 58.424 56.048 -0.086 0.000 1.365 35 H CB 1.076 30.787 29.762 -0.085 0.000 1.421 35 H HN -0.228 7.738 8.280 -0.260 0.158 0.533 36 T N 0.131 114.714 114.554 0.048 0.000 3.235 36 T HA 0.056 4.424 4.350 0.030 0.000 0.251 36 T C -0.286 174.411 174.700 -0.006 0.000 1.060 36 T CA -0.010 62.101 62.100 0.019 0.000 0.949 36 T CB -0.373 68.498 68.868 0.006 0.000 1.020 36 T HN -0.549 7.621 8.240 0.021 0.084 0.564 37 G N 1.892 110.680 108.800 -0.020 0.000 4.464 37 G HA2 0.153 4.100 3.960 -0.022 0.000 0.297 37 G HA3 0.153 4.089 3.960 -0.040 0.000 0.297 37 G C -1.016 173.874 174.900 -0.016 0.000 1.342 37 G CA -0.377 44.708 45.100 -0.026 0.000 1.335 37 G HN -0.412 7.761 8.290 -0.025 0.102 0.609 38 E N 0.269 120.466 120.200 -0.005 0.000 2.334 38 E HA 0.200 4.548 4.350 -0.003 0.000 0.256 38 E C -0.276 176.324 176.600 -0.001 0.000 0.958 38 E CA -1.721 54.678 56.400 -0.000 0.000 0.821 38 E CB 2.303 32.008 29.700 0.009 0.000 1.269 38 E HN -0.394 7.906 8.360 -0.002 0.059 0.413 39 K N 1.019 121.420 120.400 0.000 0.000 2.606 39 K HA -0.127 4.192 4.320 -0.002 0.000 0.279 39 K C -1.386 175.213 176.600 -0.001 0.000 0.961 39 K CA -0.092 56.195 56.287 -0.000 0.000 1.002 39 K CB -0.356 32.145 32.500 0.001 0.000 0.871 39 K HN 0.029 8.280 8.250 0.002 0.000 0.508 40 P HA 0.028 4.447 4.420 -0.003 0.000 0.268 40 P C -0.774 176.525 177.300 -0.001 0.000 1.282 40 P CA -0.107 62.992 63.100 -0.002 0.000 0.880 40 P CB -0.056 31.643 31.700 -0.002 0.000 0.971 41 S N 5.553 121.253 115.700 -0.000 0.000 2.345 41 S HA -0.136 4.334 4.470 0.001 0.000 0.219 41 S C -0.088 174.512 174.600 -0.000 0.000 1.031 41 S CA 1.771 59.971 58.200 0.000 0.000 0.984 41 S CB 0.530 63.731 63.200 0.001 0.000 0.874 41 S HN 0.330 8.640 8.310 -0.001 0.000 0.451 42 G N 2.355 111.154 108.800 -0.001 0.000 3.747 42 G HA2 0.066 4.025 3.960 -0.001 0.000 0.289 42 G HA3 0.066 4.025 3.960 -0.001 0.000 0.289 42 G C -2.658 172.241 174.900 -0.002 0.000 3.650 42 G CA -0.262 44.837 45.100 -0.001 0.000 0.560 42 G HN 0.045 8.334 8.290 -0.001 0.000 0.267 43 P HA 0.640 5.057 4.420 -0.004 0.000 0.275 43 P C -1.064 176.234 177.300 -0.003 0.000 1.270 43 P CA -0.261 62.837 63.100 -0.003 0.000 0.791 43 P CB 1.956 33.654 31.700 -0.004 0.000 1.089 44 S N -2.749 112.949 115.700 -0.004 0.000 2.720 44 S HA 0.145 4.614 4.470 -0.003 0.000 0.287 44 S C -0.453 174.145 174.600 -0.004 0.000 1.168 44 S CA -0.706 57.492 58.200 -0.003 0.000 0.832 44 S CB 1.024 64.222 63.200 -0.003 0.000 1.166 44 S HN -0.124 8.183 8.310 -0.004 0.000 0.493 45 S N 1.775 117.473 115.700 -0.004 0.000 3.456 45 S HA 0.126 4.594 4.470 -0.004 0.000 0.229 45 S C -0.493 174.104 174.600 -0.004 0.000 1.416 45 S CA -0.550 57.648 58.200 -0.004 0.000 1.197 45 S CB -0.983 62.215 63.200 -0.003 0.000 1.201 45 S HN 0.181 8.489 8.310 -0.003 0.000 0.479 46 G N 0.000 108.797 108.800 -0.005 0.000 5.446 46 G HA2 0.000 nan 3.960 nan 0.000 0.244 46 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 46 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 46 G HN 0.000 8.188 8.290 -0.005 0.099 0.925