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 2jpp_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLILTRKVGE SINIGDDITI TILGVSGQQV RIGINAPKDV AVHREEIYQR DATA SEQUENCE IQA 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 4.477 4.480 -0.005 0.000 0.227 1 M C 0.000 176.298 176.300 -0.003 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 L N 5.886 127.106 121.223 -0.004 0.000 2.287 2 L HA 0.396 4.734 4.340 -0.003 0.000 0.280 2 L C -1.214 175.654 176.870 -0.004 0.000 1.055 2 L CA -0.443 54.395 54.840 -0.004 0.000 0.863 2 L CB 0.164 42.220 42.059 -0.004 0.000 1.245 2 L HN 0.270 8.497 8.230 -0.005 0.000 0.432 3 I N 4.444 125.012 120.570 -0.003 0.000 2.519 3 I HA 0.073 4.241 4.170 -0.003 0.000 0.287 3 I C -0.576 175.539 176.117 -0.003 0.000 1.047 3 I CA 0.337 61.636 61.300 -0.003 0.000 1.381 3 I CB 0.657 38.656 38.000 -0.002 0.000 1.417 3 I HN 0.111 8.320 8.210 -0.003 0.000 0.540 4 L N 5.426 126.648 121.223 -0.003 0.000 2.409 4 L HA 0.333 4.672 4.340 -0.002 0.000 0.255 4 L C -0.473 176.396 176.870 -0.002 0.000 1.027 4 L CA -0.716 54.122 54.840 -0.003 0.000 0.834 4 L CB 2.521 44.578 42.059 -0.003 0.000 1.426 4 L HN 0.075 8.303 8.230 -0.003 0.000 0.411 5 T N 3.267 117.819 114.554 -0.002 0.000 3.250 5 T HA 0.160 4.509 4.350 -0.002 0.000 0.391 5 T C -1.292 173.407 174.700 -0.002 0.000 1.502 5 T CA -0.530 61.569 62.100 -0.002 0.000 1.320 5 T CB -0.202 68.665 68.868 -0.001 0.000 1.102 5 T HN 0.125 8.364 8.240 -0.002 0.000 0.610 6 R N 5.389 125.887 120.500 -0.002 0.000 2.389 6 R HA -0.000 4.338 4.340 -0.003 0.000 0.295 6 R C -0.216 176.083 176.300 -0.002 0.000 1.075 6 R CA -0.221 55.878 56.100 -0.003 0.000 1.005 6 R CB 0.256 30.554 30.300 -0.003 0.000 0.987 6 R HN 0.094 8.363 8.270 -0.003 0.000 0.452 7 K N 5.237 125.635 120.400 -0.002 0.000 2.295 7 K HA -0.002 4.317 4.320 -0.002 0.000 0.270 7 K C -0.229 176.370 176.600 -0.002 0.000 1.011 7 K CA -0.325 55.961 56.287 -0.002 0.000 0.953 7 K CB 0.548 33.046 32.500 -0.002 0.000 0.956 7 K HN 0.265 8.514 8.250 -0.002 0.000 0.477 8 V N 1.494 121.407 119.914 -0.002 0.000 2.788 8 V HA -0.545 3.573 4.120 -0.003 0.000 0.307 8 V C 1.709 177.802 176.094 -0.003 0.000 1.069 8 V CA 1.743 64.041 62.300 -0.002 0.000 1.173 8 V CB -0.134 31.688 31.823 -0.002 0.000 0.925 8 V HN 0.027 8.216 8.190 -0.002 0.000 0.492 9 G N 6.163 114.962 108.800 -0.003 0.000 2.199 9 G HA2 -0.389 3.569 3.960 -0.003 0.000 0.254 9 G HA3 -0.389 3.569 3.960 -0.003 0.000 0.254 9 G C -0.572 174.326 174.900 -0.003 0.000 0.982 9 G CA -0.041 45.057 45.100 -0.003 0.000 0.632 9 G HN 0.799 9.087 8.290 -0.003 0.000 0.529 10 E N 0.476 120.674 120.200 -0.003 0.000 2.601 10 E HA 0.458 4.806 4.350 -0.004 0.000 0.250 10 E C -1.243 175.354 176.600 -0.004 0.000 1.099 10 E CA -1.987 54.411 56.400 -0.004 0.000 0.968 10 E CB 2.182 31.880 29.700 -0.003 0.000 1.290 10 E HN -0.499 7.777 8.360 -0.003 0.082 0.505 11 S N -2.751 112.947 115.700 -0.005 0.000 2.651 11 S HA 0.378 4.961 4.470 -0.006 -0.117 0.279 11 S C -1.648 172.949 174.600 -0.005 0.000 1.148 11 S CA -1.261 56.936 58.200 -0.005 0.000 0.837 11 S CB 2.828 66.025 63.200 -0.006 0.000 1.138 11 S HN 0.025 8.332 8.310 -0.004 0.000 0.478 12 I N -0.333 120.233 120.570 -0.006 0.000 3.108 12 I HA 0.358 4.525 4.170 -0.005 0.000 0.312 12 I C -1.373 174.739 176.117 -0.007 0.000 1.095 12 I CA -2.511 58.786 61.300 -0.006 0.000 1.000 12 I CB 3.762 41.758 38.000 -0.006 0.000 1.229 12 I HN 0.165 8.254 8.210 -0.007 0.117 0.454 13 N N 1.330 120.026 118.700 -0.007 0.000 2.357 13 N HA 0.511 5.381 4.740 -0.008 -0.135 0.284 13 N C -1.342 174.163 175.510 -0.008 0.000 1.236 13 N CA -0.635 52.411 53.050 -0.007 0.000 0.774 13 N CB 3.743 42.226 38.487 -0.006 0.000 1.534 13 N HN 0.121 8.498 8.380 -0.006 0.000 0.478 14 I N -0.307 120.258 120.570 -0.008 0.000 2.894 14 I HA 0.309 4.474 4.170 -0.008 0.000 0.302 14 I C 0.045 176.158 176.117 -0.008 0.000 1.188 14 I CA -0.764 60.531 61.300 -0.009 0.000 1.014 14 I CB 3.591 41.585 38.000 -0.011 0.000 1.242 14 I HN 0.233 8.338 8.210 -0.008 0.100 0.430 15 G N 5.752 114.548 108.800 -0.007 0.000 2.634 15 G HA2 -0.391 3.565 3.960 -0.007 0.000 0.318 15 G HA3 -0.391 3.565 3.960 -0.006 0.000 0.318 15 G C -0.896 174.001 174.900 -0.005 0.000 1.207 15 G CA 1.863 46.959 45.100 -0.006 0.000 0.987 15 G HN 0.260 8.546 8.290 -0.007 0.000 0.547 16 D N 1.756 122.153 120.400 -0.005 0.000 2.497 16 D HA 0.105 4.742 4.640 -0.004 0.000 0.256 16 D C -0.763 175.534 176.300 -0.005 0.000 1.273 16 D CA 0.326 54.324 54.000 -0.004 0.000 0.812 16 D CB 0.574 41.372 40.800 -0.004 0.000 1.190 16 D HN -0.176 8.191 8.370 -0.005 0.000 0.524 17 D N -1.175 119.222 120.400 -0.005 0.000 2.516 17 D HA 0.162 4.799 4.640 -0.005 0.000 0.241 17 D C -1.435 174.861 176.300 -0.007 0.000 1.246 17 D CA 0.131 54.128 54.000 -0.006 0.000 0.808 17 D CB 2.915 43.713 40.800 -0.005 0.000 1.147 17 D HN -0.471 7.895 8.370 -0.006 0.000 0.527 18 I N 0.284 120.849 120.570 -0.008 0.000 2.562 18 I HA 0.642 4.975 4.170 -0.010 -0.169 0.301 18 I C -1.320 174.791 176.117 -0.010 0.000 1.003 18 I CA -0.942 60.353 61.300 -0.010 0.000 1.127 18 I CB 3.340 41.333 38.000 -0.011 0.000 1.304 18 I HN -0.494 7.711 8.210 -0.007 0.000 0.446 19 T N 7.803 122.350 114.554 -0.011 0.000 2.916 19 T HA 0.562 5.070 4.350 -0.009 -0.164 0.298 19 T C -1.553 173.141 174.700 -0.011 0.000 1.031 19 T CA -0.631 61.463 62.100 -0.010 0.000 0.993 19 T CB 2.902 71.765 68.868 -0.009 0.000 1.045 19 T HN 0.956 9.083 8.240 -0.012 0.106 0.454 20 I N 6.415 126.979 120.570 -0.011 0.000 2.555 20 I HA 0.583 4.903 4.170 -0.013 -0.157 0.275 20 I C 0.085 176.196 176.117 -0.009 0.000 1.082 20 I CA -2.562 58.731 61.300 -0.011 0.000 1.167 20 I CB -1.408 36.585 38.000 -0.011 0.000 1.312 20 I HN 1.008 9.087 8.210 -0.009 0.126 0.493 21 T N 8.823 123.371 114.554 -0.009 0.000 2.828 21 T HA -0.029 4.438 4.350 -0.007 -0.121 0.290 21 T C -1.359 173.336 174.700 -0.007 0.000 1.019 21 T CA 1.130 63.225 62.100 -0.008 0.000 1.031 21 T CB 0.936 69.799 68.868 -0.008 0.000 1.001 21 T HN 0.703 8.936 8.240 -0.011 0.000 0.531 22 I N 2.957 123.523 120.570 -0.006 0.000 2.448 22 I HA 0.322 4.488 4.170 -0.006 0.000 0.281 22 I C -1.758 174.356 176.117 -0.005 0.000 1.027 22 I CA -2.204 59.093 61.300 -0.005 0.000 1.111 22 I CB 1.249 39.247 38.000 -0.004 0.000 1.236 22 I HN -0.005 8.202 8.210 -0.006 0.000 0.452 23 L N 8.378 129.599 121.223 -0.005 0.000 2.240 23 L HA 0.211 4.548 4.340 -0.004 0.000 0.211 23 L C 0.302 177.170 176.870 -0.003 0.000 1.106 23 L CA 0.979 55.816 54.840 -0.004 0.000 0.793 23 L CB 0.147 42.203 42.059 -0.005 0.000 0.927 23 L HN 0.634 8.861 8.230 -0.005 0.000 0.446 24 G N -4.544 104.254 108.800 -0.003 0.000 2.369 24 G HA2 -0.170 3.789 3.960 -0.002 0.000 0.307 24 G HA3 -0.170 3.789 3.960 -0.002 0.000 0.307 24 G C -2.452 172.447 174.900 -0.002 0.000 1.327 24 G CA -0.714 44.385 45.100 -0.002 0.000 0.963 24 G HN -0.628 7.661 8.290 -0.003 0.000 0.590 25 V N -2.753 117.160 119.914 -0.001 0.000 3.185 25 V HA 0.274 4.394 4.120 -0.000 0.000 0.305 25 V C -1.000 175.094 176.094 -0.000 0.000 1.090 25 V CA -0.526 61.774 62.300 -0.001 0.000 1.107 25 V CB 0.431 32.254 31.823 -0.000 0.000 1.061 25 V HN 0.152 8.342 8.190 -0.001 0.000 0.480 26 S N 1.952 117.652 115.700 0.000 0.000 2.801 26 S HA 0.187 4.657 4.470 0.000 0.000 0.236 26 S C -0.549 174.052 174.600 0.001 0.000 0.852 26 S CA -0.282 57.918 58.200 0.001 0.000 1.089 26 S CB 0.511 63.711 63.200 0.001 0.000 1.376 26 S HN 0.053 8.364 8.310 0.000 0.000 0.470 27 G N 2.896 111.697 108.800 0.001 0.000 2.523 27 G HA2 -0.349 3.612 3.960 0.001 0.000 0.271 27 G HA3 -0.349 3.612 3.960 0.001 0.000 0.271 27 G C -0.419 174.482 174.900 0.002 0.000 1.146 27 G CA 0.839 45.940 45.100 0.001 0.000 0.961 27 G HN -0.200 8.091 8.290 0.001 0.000 0.549 28 Q N 5.369 125.170 119.800 0.002 0.000 2.488 28 Q HA -0.043 4.299 4.340 0.002 0.000 0.211 28 Q C 0.339 176.340 176.000 0.003 0.000 0.967 28 Q CA 0.721 56.526 55.803 0.003 0.000 0.926 28 Q CB 0.130 28.870 28.738 0.003 0.000 0.992 28 Q HN 0.332 8.603 8.270 0.002 0.000 0.506 29 Q N -1.768 118.034 119.800 0.003 0.000 2.194 29 Q HA 0.222 4.564 4.340 0.004 0.000 0.245 29 Q C -1.799 174.202 176.000 0.002 0.000 0.993 29 Q CA -1.053 54.752 55.803 0.003 0.000 0.930 29 Q CB 3.019 31.759 28.738 0.003 0.000 1.238 29 Q HN -0.590 7.522 8.270 0.002 0.158 0.486 30 V N -1.169 118.746 119.914 0.002 0.000 2.668 30 V HA 0.207 4.430 4.120 -0.000 -0.103 0.304 30 V C -1.217 174.876 176.094 -0.001 0.000 1.071 30 V CA -0.818 61.482 62.300 0.000 0.000 0.894 30 V CB 2.633 34.456 31.823 0.000 0.000 1.008 30 V HN 0.067 8.259 8.190 0.002 0.000 0.425 31 R N 7.833 128.332 120.500 -0.002 0.000 2.205 31 R HA 0.323 4.661 4.340 -0.003 0.000 0.342 31 R C -1.625 174.672 176.300 -0.004 0.000 1.058 31 R CA -0.915 55.183 56.100 -0.003 0.000 0.904 31 R CB 0.456 30.754 30.300 -0.003 0.000 1.089 31 R HN 0.634 8.903 8.270 -0.002 0.000 0.471 32 I N 4.918 125.485 120.570 -0.006 0.000 2.676 32 I HA 0.226 4.482 4.170 -0.007 -0.090 0.309 32 I C -0.182 175.929 176.117 -0.010 0.000 0.990 32 I CA -1.471 59.825 61.300 -0.007 0.000 1.168 32 I CB 2.833 40.829 38.000 -0.007 0.000 1.343 32 I HN -0.040 8.167 8.210 -0.005 0.000 0.482 33 G N 3.980 112.773 108.800 -0.012 0.000 2.990 33 G HA2 0.390 4.342 3.960 -0.013 0.000 0.300 33 G HA3 0.390 4.340 3.960 -0.016 0.000 0.300 33 G C -2.126 172.764 174.900 -0.017 0.000 1.498 33 G CA -0.656 44.435 45.100 -0.014 0.000 1.074 33 G HN 0.539 8.731 8.290 -0.010 0.092 0.542 34 I N 4.890 125.447 120.570 -0.022 0.000 2.337 34 I HA 0.015 4.173 4.170 -0.020 0.000 0.291 34 I C -0.941 175.161 176.117 -0.025 0.000 1.046 34 I CA -0.232 61.053 61.300 -0.024 0.000 1.324 34 I CB -0.064 37.917 38.000 -0.031 0.000 1.409 34 I HN 0.270 8.465 8.210 -0.024 0.000 0.494 35 N N 8.360 127.048 118.700 -0.020 0.000 2.479 35 N HA 0.290 5.017 4.740 -0.021 0.000 0.261 35 N C -2.398 173.101 175.510 -0.017 0.000 0.979 35 N CA -0.901 52.138 53.050 -0.019 0.000 0.930 35 N CB 2.594 41.073 38.487 -0.015 0.000 1.172 35 N HN 0.804 9.173 8.380 -0.018 0.000 0.499 36 A N 5.678 128.486 122.820 -0.019 0.000 2.587 36 A HA 0.597 4.909 4.320 -0.012 0.000 0.293 36 A C -2.516 175.060 177.584 -0.013 0.000 1.087 36 A CA -2.593 49.435 52.037 -0.015 0.000 0.692 36 A CB 2.041 21.031 19.000 -0.017 0.000 1.291 36 A HN 0.132 8.268 8.150 -0.022 0.000 0.407 37 P HA 0.190 4.606 4.420 -0.007 0.000 0.274 37 P C 0.171 177.468 177.300 -0.004 0.000 1.246 37 P CA -1.020 62.077 63.100 -0.006 0.000 0.795 37 P CB 0.882 32.580 31.700 -0.004 0.000 1.006 38 K N 0.172 120.571 120.400 -0.002 0.000 2.574 38 K HA -0.203 4.118 4.320 0.002 0.000 0.193 38 K C 0.368 176.973 176.600 0.009 0.000 1.035 38 K CA 1.450 57.738 56.287 0.003 0.000 0.982 38 K CB -0.750 31.753 32.500 0.004 0.000 0.795 38 K HN 0.218 8.467 8.250 -0.002 0.000 0.491 39 D N -1.697 118.707 120.400 0.006 0.000 2.310 39 D HA -0.148 4.498 4.640 0.010 0.000 0.212 39 D C -0.803 175.504 176.300 0.011 0.000 0.965 39 D CA 0.857 54.861 54.000 0.008 0.000 0.879 39 D CB 0.354 41.156 40.800 0.004 0.000 0.921 39 D HN -0.064 8.220 8.370 0.003 0.088 0.510 40 V N -5.123 114.797 119.914 0.011 0.000 3.158 40 V HA 0.359 4.490 4.120 0.018 0.000 0.311 40 V C -2.150 173.959 176.094 0.025 0.000 1.181 40 V CA -2.585 59.724 62.300 0.015 0.000 1.054 40 V CB 3.497 35.323 31.823 0.004 0.000 1.085 40 V HN -0.605 7.530 8.190 0.007 0.059 0.446 41 A N 0.993 123.838 122.820 0.042 0.000 2.330 41 A HA 0.632 4.990 4.320 0.064 0.000 0.329 41 A C -1.764 175.853 177.584 0.054 0.000 1.135 41 A CA -1.018 51.070 52.037 0.085 0.000 0.817 41 A CB 1.100 20.207 19.000 0.180 0.000 1.269 41 A HN 0.124 8.294 8.150 0.033 0.000 0.469 42 V N 0.045 119.959 119.914 -0.001 0.000 2.697 42 V HA 0.259 4.385 4.120 0.010 0.000 0.300 42 V C -1.812 174.120 176.094 -0.270 0.000 1.115 42 V CA -0.712 61.549 62.300 -0.065 0.000 0.912 42 V CB 1.211 32.980 31.823 -0.089 0.000 1.024 42 V HN 0.132 8.265 8.190 -0.095 0.000 0.431 43 H N 6.058 125.124 119.070 -0.007 0.000 2.985 43 H HA 0.470 5.044 4.556 0.030 0.000 0.360 43 H C -1.521 173.821 175.328 0.023 0.000 1.221 43 H CA -0.640 55.425 56.048 0.028 0.000 1.121 43 H CB 2.326 32.139 29.762 0.085 0.000 1.854 43 H HN 0.038 8.388 8.280 0.116 0.000 0.551 44 R N 0.719 121.319 120.500 0.167 0.000 2.546 44 R HA 0.219 4.603 4.340 0.072 0.000 0.266 44 R C 0.402 176.788 176.300 0.143 0.000 1.086 44 R CA -0.638 55.527 56.100 0.109 0.000 1.160 44 R CB 1.232 31.576 30.300 0.075 0.000 1.138 44 R HN 0.206 8.589 8.270 0.189 0.000 0.567 45 E N 0.913 121.176 120.200 0.105 0.000 2.106 45 E HA -0.340 4.112 4.350 0.169 0.000 0.192 45 E C 1.617 178.287 176.600 0.116 0.000 0.984 45 E CA 2.948 59.421 56.400 0.122 0.000 0.806 45 E CB -0.058 29.689 29.700 0.078 0.000 0.750 45 E HN 0.601 9.005 8.360 0.073 0.000 0.458 46 E N -4.507 115.743 120.200 0.083 0.000 2.502 46 E HA -0.110 4.268 4.350 0.047 0.000 0.194 46 E C 0.506 177.141 176.600 0.059 0.000 1.062 46 E CA 1.521 57.956 56.400 0.058 0.000 0.867 46 E CB -0.637 29.088 29.700 0.042 0.000 0.888 46 E HN 0.495 8.900 8.360 0.076 0.000 0.510 47 I N -1.304 119.323 120.570 0.096 0.000 4.530 47 I HA 0.006 4.209 4.170 0.055 0.000 0.318 47 I C 0.745 176.917 176.117 0.091 0.000 1.257 47 I CA 0.464 61.822 61.300 0.096 0.000 1.301 47 I CB 1.337 39.423 38.000 0.144 0.000 1.297 47 I HN -0.608 7.488 8.210 0.132 0.194 0.451 48 Y N 0.952 121.256 120.300 0.007 0.000 2.181 48 Y HA -0.444 4.010 4.550 -0.159 0.000 0.288 48 Y C 2.090 177.957 175.900 -0.055 0.000 1.146 48 Y CA 3.323 61.387 58.100 -0.059 0.000 1.164 48 Y CB 0.286 38.735 38.460 -0.019 0.000 0.982 48 Y HN 0.044 8.486 8.280 0.270 0.000 0.515 49 Q N -3.665 116.004 119.800 -0.219 0.000 2.436 49 Q HA -0.150 4.056 4.340 -0.498 -0.165 0.209 49 Q C 0.596 176.480 176.000 -0.194 0.000 0.965 49 Q CA 1.594 57.228 55.803 -0.281 0.000 0.910 49 Q CB -0.053 28.626 28.738 -0.099 0.000 0.980 49 Q HN -0.645 7.639 8.270 0.024 0.000 0.491 50 R N -1.800 118.621 120.500 -0.130 0.000 2.275 50 R HA -0.091 4.205 4.340 -0.073 0.000 0.199 50 R C 1.467 177.704 176.300 -0.104 0.000 0.989 50 R CA 1.375 57.425 56.100 -0.084 0.000 1.016 50 R CB -0.002 30.278 30.300 -0.033 0.000 0.918 50 R HN -0.755 7.247 8.270 -0.101 0.207 0.473 51 I N -0.033 120.437 120.570 -0.166 0.000 2.406 51 I HA -0.323 3.786 4.170 -0.102 0.000 0.249 51 I C 1.115 177.148 176.117 -0.141 0.000 1.122 51 I CA 2.472 63.681 61.300 -0.152 0.000 1.431 51 I CB 0.018 37.897 38.000 -0.201 0.000 1.087 51 I HN -0.599 7.415 8.210 -0.236 0.054 0.424 52 Q N -0.795 118.897 119.800 -0.180 0.000 2.439 52 Q HA -0.151 4.116 4.340 -0.121 0.000 0.211 52 Q C -0.129 175.818 176.000 -0.090 0.000 0.978 52 Q CA 0.760 56.481 55.803 -0.137 0.000 0.897 52 Q CB -0.920 27.724 28.738 -0.157 0.000 0.956 52 Q HN 0.122 8.244 8.270 -0.246 0.000 0.483 53 A N 0.000 122.772 122.820 -0.081 0.000 0.000 53 A HA 0.000 4.290 4.320 -0.051 0.000 0.000 53 A CA 0.000 52.004 52.037 -0.055 0.000 0.000 53 A CB 0.000 18.971 19.000 -0.048 0.000 0.000 53 A HN 0.000 8.020 8.150 -0.095 0.073 0.000