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 1jo6_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFIWTSGRTS SSYRHDEKRN IYQKIRDHDL LDKRKTVTAL KAGED 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 4.615 4.480 0.225 0.000 0.227 1 M C 0.000 176.446 176.300 0.244 0.000 1.140 1 M CA 0.000 55.414 55.300 0.190 0.000 0.988 1 M CB 0.000 32.689 32.600 0.149 0.000 1.302 2 F N 3.071 123.032 119.950 0.017 0.000 2.290 2 F HA 0.723 5.246 4.527 -0.007 0.000 0.282 2 F C -1.609 174.204 175.800 0.022 0.000 1.251 2 F CA -0.456 57.552 58.000 0.013 0.000 1.269 2 F CB 0.273 39.289 39.000 0.026 0.000 1.455 2 F HN 0.473 9.173 8.300 0.666 0.000 0.501 3 I N 0.881 121.068 120.570 -0.638 0.000 2.646 3 I HA 0.083 3.839 4.170 -0.690 0.000 0.299 3 I C -1.049 174.519 176.117 -0.915 0.000 1.036 3 I CA -1.311 59.550 61.300 -0.733 0.000 1.074 3 I CB 2.963 40.729 38.000 -0.390 0.000 1.258 3 I HN 0.585 8.638 8.210 -0.262 0.000 0.430 4 W N 4.837 125.718 121.300 -0.698 0.000 2.842 4 W HA 0.070 4.524 4.660 -0.343 0.000 0.267 4 W C -0.563 175.843 176.519 -0.187 0.000 1.219 4 W CA 0.717 57.824 57.345 -0.397 0.000 1.458 4 W CB 0.481 29.779 29.460 -0.270 0.000 1.006 4 W HN 0.361 8.112 8.180 -0.716 0.000 0.603 5 T N -0.572 113.328 114.554 -1.091 0.000 4.893 5 T HA -0.006 3.736 4.350 -1.014 0.000 0.358 5 T C -0.374 174.065 174.700 -0.436 0.000 1.100 5 T CA 0.161 61.658 62.100 -1.006 0.000 0.912 5 T CB 1.014 69.173 68.868 -1.181 0.000 1.794 5 T HN -0.348 7.116 8.240 -1.293 0.000 0.457 6 S N -0.420 115.064 115.700 -0.361 0.000 2.484 6 S HA 0.017 4.371 4.470 -0.194 0.000 0.330 6 S C -1.636 172.860 174.600 -0.173 0.000 0.882 6 S CA 0.550 58.625 58.200 -0.208 0.000 0.851 6 S CB 0.454 63.574 63.200 -0.132 0.000 1.146 6 S HN 0.172 8.236 8.310 -0.411 0.000 0.466 7 G N 4.333 113.043 108.800 -0.150 0.000 4.300 7 G HA2 -0.030 3.875 3.960 -0.091 0.000 0.230 7 G HA3 -0.030 3.854 3.960 -0.126 0.000 0.230 7 G C -1.322 173.516 174.900 -0.103 0.000 3.208 7 G CA 0.496 45.526 45.100 -0.117 0.000 0.792 7 G HN 0.207 8.407 8.290 -0.150 0.000 0.307 8 R N 0.556 121.001 120.500 -0.092 0.000 2.566 8 R HA -0.071 4.211 4.340 -0.096 0.000 0.273 8 R C -1.146 175.118 176.300 -0.060 0.000 0.981 8 R CA 0.560 56.613 56.100 -0.078 0.000 1.091 8 R CB 0.118 30.382 30.300 -0.060 0.000 0.924 8 R HN -0.161 8.057 8.270 -0.088 0.000 0.411 9 T N 1.514 116.034 114.554 -0.057 0.000 2.768 9 T HA 0.077 4.409 4.350 -0.031 0.000 0.268 9 T C -0.203 174.486 174.700 -0.018 0.000 0.969 9 T CA -1.152 60.926 62.100 -0.037 0.000 1.008 9 T CB 0.977 69.821 68.868 -0.041 0.000 1.371 9 T HN -0.021 8.177 8.240 -0.070 0.000 0.587 10 S N -0.276 115.423 115.700 -0.001 0.000 2.634 10 S HA 0.153 4.627 4.470 0.007 0.000 0.261 10 S C -0.279 174.343 174.600 0.036 0.000 1.271 10 S CA -0.416 57.791 58.200 0.013 0.000 0.985 10 S CB 1.372 64.587 63.200 0.027 0.000 0.968 10 S HN 0.015 8.324 8.310 -0.001 0.000 0.568 11 S N 1.777 117.477 115.700 -0.001 0.000 2.407 11 S HA -0.164 4.557 4.470 0.418 0.000 0.192 11 S C 0.304 175.014 174.600 0.183 0.000 1.169 11 S CA 2.122 60.379 58.200 0.096 0.000 1.496 11 S CB 0.007 62.872 63.200 -0.558 0.000 0.918 11 S HN 0.216 8.474 8.310 -0.087 0.000 0.388 12 S N -3.952 111.763 115.700 0.025 0.000 3.084 12 S HA -0.322 4.359 4.470 0.065 -0.172 0.277 12 S C -0.598 174.066 174.600 0.107 0.000 1.295 12 S CA 1.643 59.887 58.200 0.072 0.000 1.170 12 S CB -0.568 62.678 63.200 0.075 0.000 1.412 12 S HN 0.456 8.711 8.310 -0.091 0.000 0.669 13 Y N -5.175 115.112 120.300 -0.021 0.000 2.673 13 Y HA 0.344 4.896 4.550 0.004 0.000 0.278 13 Y C -0.956 174.962 175.900 0.031 0.000 1.127 13 Y CA 1.114 59.213 58.100 -0.003 0.000 1.261 13 Y CB -0.158 38.287 38.460 -0.025 0.000 1.412 13 Y HN -0.295 7.889 8.280 -0.048 0.068 0.496 14 R N -2.667 117.058 120.500 -1.292 0.000 2.206 14 R HA 0.003 4.259 4.340 -0.352 -0.127 0.198 14 R C 0.445 176.553 176.300 -0.320 0.000 0.986 14 R CA 0.499 56.114 56.100 -0.808 0.000 1.029 14 R CB 0.463 30.094 30.300 -1.115 0.000 0.966 14 R HN -0.300 6.527 8.270 -2.405 0.000 0.487 15 H N -0.520 118.305 119.070 -0.409 0.000 2.312 15 H HA -0.211 4.236 4.556 -0.181 0.000 0.299 15 H C -0.528 174.728 175.328 -0.121 0.000 1.051 15 H CA 1.160 57.087 56.048 -0.201 0.000 1.227 15 H CB 0.101 29.777 29.762 -0.144 0.000 1.389 15 H HN -0.241 7.750 8.280 -0.482 0.000 0.524 16 D N -0.352 120.086 120.400 0.064 0.000 2.730 16 D HA -0.173 4.478 4.640 0.017 0.000 0.225 16 D C 0.648 176.958 176.300 0.015 0.000 1.107 16 D CA 1.369 55.386 54.000 0.027 0.000 0.837 16 D CB 0.222 41.042 40.800 0.033 0.000 1.171 16 D HN -0.098 8.326 8.370 0.090 0.000 0.498 17 E N 1.681 121.885 120.200 0.007 0.000 2.250 17 E HA -0.210 4.142 4.350 0.004 0.000 0.192 17 E C 1.407 178.021 176.600 0.025 0.000 0.986 17 E CA 2.181 58.584 56.400 0.006 0.000 0.849 17 E CB 0.266 29.961 29.700 -0.009 0.000 0.797 17 E HN 0.373 8.733 8.360 0.000 0.000 0.482 18 K N -1.632 118.786 120.400 0.030 0.000 2.487 18 K HA -0.099 4.246 4.320 0.041 0.000 0.192 18 K C 0.948 177.596 176.600 0.080 0.000 1.027 18 K CA 1.308 57.622 56.287 0.044 0.000 1.054 18 K CB -0.379 32.138 32.500 0.029 0.000 0.824 18 K HN 0.027 8.290 8.250 0.022 0.000 0.510 19 R N -3.434 117.120 120.500 0.090 0.000 2.308 19 R HA 0.092 4.498 4.340 0.109 0.000 0.202 19 R C 0.234 176.701 176.300 0.278 0.000 0.898 19 R CA 0.780 56.958 56.100 0.129 0.000 1.046 19 R CB 0.834 31.183 30.300 0.081 0.000 1.026 19 R HN -0.706 7.408 8.270 0.067 0.196 0.512 20 N N -1.027 117.794 118.700 0.201 0.000 2.480 20 N HA 0.193 5.131 4.740 0.330 0.000 0.281 20 N C -0.695 174.816 175.510 0.002 0.000 1.381 20 N CA 0.267 53.408 53.050 0.153 0.000 0.903 20 N CB 1.089 39.612 38.487 0.060 0.000 1.274 20 N HN -0.624 7.675 8.380 0.116 0.151 0.505 21 I N -5.892 114.729 120.570 0.084 0.000 3.616 21 I HA 0.002 4.133 4.170 -0.065 0.000 0.296 21 I C 0.789 176.888 176.117 -0.030 0.000 1.226 21 I CA -0.068 61.231 61.300 -0.002 0.000 1.394 21 I CB 0.217 38.236 38.000 0.032 0.000 1.171 21 I HN -0.556 7.745 8.210 0.249 0.059 0.442 22 Y N 0.150 120.452 120.300 0.004 0.000 2.151 22 Y HA -0.495 4.060 4.550 0.008 0.000 0.284 22 Y C 1.558 177.465 175.900 0.012 0.000 1.166 22 Y CA 3.203 61.308 58.100 0.009 0.000 1.163 22 Y CB -1.642 36.826 38.460 0.014 0.000 0.974 22 Y HN -0.222 8.357 8.280 0.498 0.000 0.511 23 Q N -1.673 117.386 119.800 -1.235 0.000 2.500 23 Q HA -0.224 3.815 4.340 -0.503 0.000 0.213 23 Q C 0.829 176.624 176.000 -0.342 0.000 0.974 23 Q CA 1.762 57.076 55.803 -0.814 0.000 0.918 23 Q CB -0.585 27.558 28.738 -0.991 0.000 0.980 23 Q HN 0.236 7.182 8.270 -2.206 0.000 0.505 24 K N -0.996 119.245 120.400 -0.264 0.000 2.056 24 K HA -0.122 4.115 4.320 -0.139 0.000 0.205 24 K C 2.509 179.057 176.600 -0.086 0.000 1.035 24 K CA 2.368 58.565 56.287 -0.150 0.000 0.955 24 K CB 0.604 33.022 32.500 -0.138 0.000 0.769 24 K HN -0.276 7.570 8.250 -0.286 0.233 0.447 25 I N 0.786 121.320 120.570 -0.060 0.000 2.145 25 I HA -0.553 3.609 4.170 -0.013 0.000 0.244 25 I C 2.344 178.490 176.117 0.049 0.000 1.075 25 I CA 4.306 65.607 61.300 0.002 0.000 1.332 25 I CB -0.318 37.695 38.000 0.022 0.000 1.033 25 I HN -0.220 7.953 8.210 -0.062 0.000 0.410 26 R N -1.776 118.738 120.500 0.024 0.000 2.170 26 R HA -0.392 3.979 4.340 0.052 0.000 0.242 26 R C 2.149 178.470 176.300 0.036 0.000 1.145 26 R CA 3.443 59.564 56.100 0.036 0.000 0.984 26 R CB -0.504 29.816 30.300 0.032 0.000 0.869 26 R HN -0.368 7.903 8.270 0.003 0.000 0.455 27 D N -3.118 117.296 120.400 0.023 0.000 2.277 27 D HA -0.118 4.536 4.640 0.024 0.000 0.208 27 D C 0.601 176.972 176.300 0.118 0.000 0.962 27 D CA 2.284 56.307 54.000 0.039 0.000 0.865 27 D CB 0.302 41.106 40.800 0.007 0.000 0.939 27 D HN 0.125 8.304 8.370 -0.008 0.186 0.510 28 H N -2.797 116.263 119.070 -0.017 0.000 2.544 28 H HA -0.003 4.546 4.556 -0.011 0.000 0.269 28 H C 1.803 177.128 175.328 -0.005 0.000 0.970 28 H CA 1.613 57.655 56.048 -0.011 0.000 1.219 28 H CB 1.047 30.804 29.762 -0.009 0.000 1.421 28 H HN 0.065 8.253 8.280 0.175 0.197 0.555 29 D N 0.747 121.194 120.400 0.079 0.000 2.234 29 D HA -0.072 4.740 4.640 0.014 -0.164 0.205 29 D C 2.061 178.364 176.300 0.005 0.000 0.962 29 D CA 2.941 56.958 54.000 0.029 0.000 0.855 29 D CB 0.118 40.940 40.800 0.037 0.000 0.951 29 D HN -0.408 7.861 8.370 0.095 0.158 0.500 30 L N -2.172 119.058 121.223 0.013 0.000 2.349 30 L HA -0.230 4.113 4.340 0.005 0.000 0.220 30 L C 0.569 177.429 176.870 -0.016 0.000 1.130 30 L CA 2.490 57.331 54.840 0.003 0.000 0.791 30 L CB -0.006 42.060 42.059 0.011 0.000 0.918 30 L HN -0.620 7.513 8.230 0.031 0.115 0.444 31 L N -5.394 115.804 121.223 -0.042 0.000 2.818 31 L HA 0.137 4.449 4.340 -0.047 0.000 0.243 31 L C -0.031 176.795 176.870 -0.073 0.000 1.185 31 L CA -0.143 54.656 54.840 -0.069 0.000 0.988 31 L CB -0.212 41.778 42.059 -0.115 0.000 1.292 31 L HN -0.843 7.194 8.230 -0.047 0.164 0.519 32 D N -0.414 119.957 120.400 -0.048 0.000 2.423 32 D HA 0.090 4.700 4.640 -0.050 0.000 0.208 32 D C 0.777 177.064 176.300 -0.022 0.000 1.068 32 D CA 1.037 55.014 54.000 -0.038 0.000 0.860 32 D CB 0.883 41.669 40.800 -0.023 0.000 0.992 32 D HN 0.311 8.453 8.370 -0.033 0.208 0.504 33 K N -0.563 119.827 120.400 -0.017 0.000 2.189 33 K HA -0.366 3.951 4.320 -0.006 0.000 0.207 33 K C 1.213 177.807 176.600 -0.011 0.000 1.046 33 K CA 2.666 58.947 56.287 -0.010 0.000 0.928 33 K CB 0.083 32.578 32.500 -0.007 0.000 0.720 33 K HN -0.668 7.571 8.250 -0.018 0.000 0.458 34 R N -4.705 115.784 120.500 -0.017 0.000 2.140 34 R HA 0.041 4.374 4.340 -0.012 0.000 0.213 34 R C -0.160 176.130 176.300 -0.016 0.000 1.059 34 R CA 0.553 56.644 56.100 -0.016 0.000 1.000 34 R CB 0.405 30.693 30.300 -0.019 0.000 0.910 34 R HN -0.087 8.146 8.270 -0.023 0.022 0.455 35 K N -0.971 119.417 120.400 -0.021 0.000 2.159 35 K HA -0.084 4.225 4.320 -0.018 0.000 0.242 35 K C 0.006 176.599 176.600 -0.011 0.000 1.043 35 K CA 0.493 56.769 56.287 -0.019 0.000 0.856 35 K CB 0.385 32.869 32.500 -0.026 0.000 1.072 35 K HN -0.281 7.838 8.250 -0.026 0.116 0.514 36 T N 0.307 114.856 114.554 -0.008 0.000 2.788 36 T HA -0.247 4.101 4.350 -0.004 0.000 0.333 36 T C 0.094 174.793 174.700 -0.002 0.000 1.090 36 T CA 0.787 62.885 62.100 -0.004 0.000 1.094 36 T CB 0.177 69.043 68.868 -0.002 0.000 0.999 36 T HN -0.056 8.179 8.240 -0.009 0.000 0.549 37 V N 1.064 120.978 119.914 0.000 0.000 3.766 37 V HA -0.094 4.027 4.120 0.002 0.000 0.286 37 V C 0.280 176.377 176.094 0.004 0.000 1.055 37 V CA 0.001 62.302 62.300 0.002 0.000 1.060 37 V CB 0.384 32.209 31.823 0.003 0.000 1.210 37 V HN 0.129 8.319 8.190 0.000 0.000 0.457 38 T N 4.014 118.572 114.554 0.007 0.000 2.906 38 T HA -0.149 4.208 4.350 0.011 0.000 0.329 38 T C -1.241 173.464 174.700 0.009 0.000 1.091 38 T CA 1.335 63.441 62.100 0.009 0.000 1.127 38 T CB 0.160 69.034 68.868 0.011 0.000 1.035 38 T HN 0.007 8.251 8.240 0.007 0.000 0.547 39 A N 2.298 125.124 122.820 0.010 0.000 2.583 39 A HA 0.002 4.327 4.320 0.009 0.000 0.292 39 A C -1.565 176.026 177.584 0.012 0.000 1.045 39 A CA -0.246 51.797 52.037 0.010 0.000 0.672 39 A CB 1.175 20.180 19.000 0.008 0.000 1.283 39 A HN 0.005 8.163 8.150 0.013 0.000 0.419 40 L N -0.889 120.340 121.223 0.011 0.000 3.386 40 L HA -0.308 4.038 4.340 0.010 0.000 0.594 40 L C -0.864 176.014 176.870 0.014 0.000 1.013 40 L CA 0.088 54.935 54.840 0.012 0.000 1.191 40 L CB -0.232 41.834 42.059 0.013 0.000 1.210 40 L HN 0.073 8.309 8.230 0.009 0.000 0.684 41 K N 1.995 122.402 120.400 0.013 0.000 2.143 41 K HA -0.092 4.237 4.320 0.016 0.000 0.239 41 K C 0.020 176.629 176.600 0.015 0.000 1.048 41 K CA -0.221 56.075 56.287 0.014 0.000 0.867 41 K CB 0.693 33.200 32.500 0.012 0.000 1.088 41 K HN -0.042 8.214 8.250 0.011 0.000 0.510 42 A N -1.409 121.421 122.820 0.016 0.000 2.573 42 A HA 0.507 4.836 4.320 0.014 0.000 0.299 42 A C -1.285 176.308 177.584 0.016 0.000 1.060 42 A CA 0.244 52.290 52.037 0.017 0.000 0.736 42 A CB 1.930 20.942 19.000 0.020 0.000 1.280 42 A HN 0.520 8.680 8.150 0.016 0.000 0.401 43 G N 0.945 109.753 108.800 0.013 0.000 3.311 43 G HA2 0.410 4.377 3.960 0.012 0.000 0.130 43 G HA3 0.410 4.375 3.960 0.009 0.000 0.130 43 G C -0.878 174.026 174.900 0.007 0.000 1.323 43 G CA 0.335 45.441 45.100 0.010 0.000 1.262 43 G HN 0.517 8.814 8.290 0.012 0.000 0.678 44 E N 0.328 120.531 120.200 0.006 0.000 2.304 44 E HA 0.414 4.767 4.350 0.005 0.000 0.277 44 E C -1.296 175.306 176.600 0.004 0.000 0.898 44 E CA -0.455 55.947 56.400 0.004 0.000 0.764 44 E CB 2.666 32.367 29.700 0.002 0.000 1.216 44 E HN 0.182 8.546 8.360 0.006 0.000 0.419 45 D N 0.000 120.402 120.400 0.004 0.000 6.856 45 D HA 0.000 4.642 4.640 0.004 0.000 0.175 45 D CA 0.000 54.002 54.000 0.004 0.000 0.868 45 D CB 0.000 40.802 40.800 0.003 0.000 0.688 45 D HN 0.000 8.372 8.370 0.004 0.000 0.683