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 2jxi_1_A DATA FIRST_RESID 1 DATA SEQUENCE MATTTLGVKL DDPTRERLKA AAQSIDRTPH WLIKQAIFNY LEKLE 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 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.223 176.300 -0.128 0.000 1.140 1 M CA 0.000 55.208 55.300 -0.153 0.000 0.988 1 M CB 0.000 32.438 32.600 -0.269 0.000 1.302 2 A N 7.190 129.948 122.820 -0.104 0.000 3.173 2 A HA 0.337 nan 4.320 nan 0.000 0.304 2 A C -0.794 176.731 177.584 -0.099 0.000 1.318 2 A CA -0.658 51.330 52.037 -0.083 0.000 1.069 2 A CB -0.577 18.394 19.000 -0.049 0.000 1.147 2 A HN 0.354 8.447 8.150 -0.095 0.000 0.547 3 T N 0.916 115.381 114.554 -0.148 0.000 2.743 3 T HA 0.053 nan 4.350 nan 0.000 0.290 3 T C 0.248 174.879 174.700 -0.116 0.000 0.908 3 T CA -0.221 61.785 62.100 -0.156 0.000 1.092 3 T CB -0.443 68.273 68.868 -0.253 0.000 0.882 3 T HN -0.123 7.963 8.240 -0.178 0.047 0.531 4 T N 5.697 120.204 114.554 -0.078 0.000 2.928 4 T HA 0.172 nan 4.350 nan 0.000 0.284 4 T C 0.050 174.722 174.700 -0.047 0.000 1.008 4 T CA -0.687 61.381 62.100 -0.053 0.000 1.057 4 T CB 1.134 69.981 68.868 -0.035 0.000 1.018 4 T HN 0.137 8.335 8.240 -0.069 0.000 0.493 5 T N 4.680 119.215 114.554 -0.032 0.000 2.751 5 T HA 0.097 nan 4.350 nan 0.000 0.290 5 T C -0.610 174.080 174.700 -0.016 0.000 0.919 5 T CA 0.861 62.949 62.100 -0.021 0.000 1.136 5 T CB -0.539 68.327 68.868 -0.004 0.000 0.875 5 T HN 0.179 8.403 8.240 -0.027 0.000 0.532 6 L N 4.563 125.775 121.223 -0.017 0.000 2.298 6 L HA 0.446 nan 4.340 nan 0.000 0.268 6 L C 0.941 177.805 176.870 -0.009 0.000 1.010 6 L CA -1.232 53.600 54.840 -0.012 0.000 0.812 6 L CB 1.840 43.891 42.059 -0.013 0.000 1.331 6 L HN 0.267 8.483 8.230 -0.022 0.000 0.450 7 G N 1.250 110.046 108.800 -0.007 0.000 2.807 7 G HA2 0.169 nan 3.960 nan 0.000 0.316 7 G HA3 0.169 nan 3.960 nan 0.000 0.316 7 G C -0.898 173.997 174.900 -0.008 0.000 0.900 7 G CA -0.432 44.665 45.100 -0.006 0.000 1.499 7 G HN 0.120 8.406 8.290 -0.007 0.000 0.484 8 V N 3.275 123.184 119.914 -0.009 0.000 2.435 8 V HA 0.053 nan 4.120 nan 0.000 0.290 8 V C 0.240 176.326 176.094 -0.013 0.000 1.030 8 V CA -0.624 61.669 62.300 -0.013 0.000 0.881 8 V CB 1.148 32.961 31.823 -0.016 0.000 0.983 8 V HN -0.225 7.960 8.190 -0.008 0.000 0.445 9 K N 5.934 126.325 120.400 -0.015 0.000 2.276 9 K HA 0.211 nan 4.320 nan 0.000 0.285 9 K C -0.805 175.783 176.600 -0.020 0.000 1.062 9 K CA -0.374 55.904 56.287 -0.015 0.000 0.918 9 K CB 0.441 32.933 32.500 -0.014 0.000 1.055 9 K HN 0.183 8.423 8.250 -0.017 0.000 0.477 10 L N 2.871 124.084 121.223 -0.016 0.000 2.370 10 L HA 0.257 nan 4.340 nan 0.000 0.266 10 L C -0.694 176.169 176.870 -0.013 0.000 1.002 10 L CA -0.603 54.227 54.840 -0.017 0.000 0.818 10 L CB 2.144 44.195 42.059 -0.014 0.000 1.325 10 L HN 0.176 8.399 8.230 -0.011 0.000 0.418 11 D N 2.145 122.536 120.400 -0.014 0.000 2.329 11 D HA 0.029 nan 4.640 nan 0.000 0.246 11 D C 0.064 176.359 176.300 -0.007 0.000 1.111 11 D CA -0.734 53.259 54.000 -0.011 0.000 0.941 11 D CB 2.398 43.191 40.800 -0.012 0.000 1.169 11 D HN 0.017 8.376 8.370 -0.019 0.000 0.441 12 D N 1.696 122.093 120.400 -0.005 0.000 2.087 12 D HA -0.174 nan 4.640 nan 0.000 0.192 12 D C 0.181 176.481 176.300 -0.001 0.000 0.993 12 D CA 5.196 59.195 54.000 -0.002 0.000 0.828 12 D CB -1.166 39.633 40.800 -0.002 0.000 0.968 12 D HN 0.292 8.659 8.370 -0.005 0.000 0.448 13 P HA -0.073 nan 4.420 nan 0.000 0.218 13 P C 1.317 178.616 177.300 -0.001 0.000 1.149 13 P CA 2.739 65.839 63.100 -0.001 0.000 0.817 13 P CB -0.359 31.340 31.700 -0.001 0.000 0.785 14 T N 1.499 116.050 114.554 -0.005 0.000 2.788 14 T HA -0.194 nan 4.350 nan 0.000 0.268 14 T C 2.114 176.812 174.700 -0.003 0.000 1.044 14 T CA 4.742 66.838 62.100 -0.008 0.000 1.139 14 T CB -0.600 68.258 68.868 -0.016 0.000 0.867 14 T HN -0.049 8.165 8.240 -0.006 0.022 0.454 15 R N 1.447 121.947 120.500 -0.000 0.000 2.081 15 R HA -0.336 nan 4.340 nan 0.000 0.235 15 R C 1.845 178.152 176.300 0.011 0.000 1.131 15 R CA 3.313 59.417 56.100 0.006 0.000 0.960 15 R CB -0.680 29.624 30.300 0.006 0.000 0.856 15 R HN -0.018 8.154 8.270 -0.002 0.097 0.436 16 E N -0.526 119.680 120.200 0.009 0.000 2.072 16 E HA -0.314 nan 4.350 nan 0.000 0.191 16 E C 2.655 179.263 176.600 0.014 0.000 0.985 16 E CA 2.957 59.363 56.400 0.011 0.000 0.801 16 E CB -0.438 29.267 29.700 0.008 0.000 0.750 16 E HN -0.506 7.774 8.360 0.005 0.084 0.452 17 R N -0.828 119.679 120.500 0.011 0.000 2.096 17 R HA -0.275 nan 4.340 nan 0.000 0.235 17 R C 2.553 178.864 176.300 0.019 0.000 1.127 17 R CA 3.161 59.269 56.100 0.013 0.000 0.968 17 R CB -0.180 30.125 30.300 0.009 0.000 0.861 17 R HN -0.112 8.163 8.270 0.007 0.000 0.440 18 L N -0.143 121.091 121.223 0.018 0.000 2.046 18 L HA -0.312 nan 4.340 nan 0.000 0.208 18 L C 1.197 178.090 176.870 0.038 0.000 1.077 18 L CA 3.415 58.271 54.840 0.026 0.000 0.747 18 L CB -0.255 41.818 42.059 0.023 0.000 0.896 18 L HN -0.003 8.139 8.230 0.013 0.096 0.432 19 K N -1.081 119.340 120.400 0.034 0.000 2.097 19 K HA -0.372 nan 4.320 nan 0.000 0.205 19 K C 2.115 178.737 176.600 0.036 0.000 1.050 19 K CA 3.209 59.520 56.287 0.039 0.000 0.938 19 K CB -0.066 32.453 32.500 0.032 0.000 0.718 19 K HN -0.572 7.610 8.250 0.028 0.085 0.442 20 A N -1.670 121.167 122.820 0.029 0.000 1.902 20 A HA -0.183 nan 4.320 nan 0.000 0.217 20 A C 2.143 179.746 177.584 0.030 0.000 1.181 20 A CA 2.778 54.831 52.037 0.026 0.000 0.623 20 A CB -0.846 18.166 19.000 0.020 0.000 0.818 20 A HN -0.052 8.034 8.150 0.025 0.078 0.443 21 A N -2.252 120.588 122.820 0.034 0.000 1.933 21 A HA -0.283 nan 4.320 nan 0.000 0.218 21 A C 1.728 179.341 177.584 0.049 0.000 1.175 21 A CA 2.709 54.770 52.037 0.040 0.000 0.628 21 A CB -0.691 18.334 19.000 0.042 0.000 0.814 21 A HN 0.347 8.410 8.150 0.032 0.106 0.444 22 A N -2.135 120.718 122.820 0.055 0.000 1.908 22 A HA -0.349 nan 4.320 nan 0.000 0.218 22 A C 2.361 179.977 177.584 0.054 0.000 1.181 22 A CA 3.012 55.090 52.037 0.067 0.000 0.627 22 A CB -0.941 18.106 19.000 0.078 0.000 0.818 22 A HN -0.322 7.752 8.150 0.052 0.107 0.445 23 Q N -2.098 117.727 119.800 0.042 0.000 2.167 23 Q HA -0.242 nan 4.340 nan 0.000 0.202 23 Q C 3.085 179.102 176.000 0.029 0.000 0.970 23 Q CA 2.334 58.156 55.803 0.032 0.000 0.855 23 Q CB -0.671 28.082 28.738 0.026 0.000 0.911 23 Q HN -0.250 7.940 8.270 0.040 0.105 0.438 24 S N 0.250 115.968 115.700 0.031 0.000 2.406 24 S HA -0.180 nan 4.470 nan 0.000 0.228 24 S C 1.074 175.693 174.600 0.032 0.000 1.020 24 S CA 3.153 61.371 58.200 0.029 0.000 0.965 24 S CB 0.096 63.314 63.200 0.029 0.000 0.798 24 S HN -0.518 7.694 8.310 0.034 0.118 0.488 25 I N -0.168 120.427 120.570 0.041 0.000 3.883 25 I HA 0.076 nan 4.170 nan 0.000 0.326 25 I C -1.791 174.349 176.117 0.039 0.000 1.283 25 I CA -0.739 60.588 61.300 0.046 0.000 1.161 25 I CB 0.527 38.566 38.000 0.065 0.000 1.012 25 I HN -0.675 7.442 8.210 0.046 0.120 0.421 26 D N -1.709 118.710 120.400 0.031 0.000 2.699 26 D HA -0.393 nan 4.640 nan 0.000 0.239 26 D C -1.274 175.035 176.300 0.016 0.000 1.136 26 D CA 1.337 55.348 54.000 0.019 0.000 0.668 26 D CB -0.766 40.039 40.800 0.008 0.000 1.060 26 D HN -0.441 7.751 8.370 0.032 0.198 0.429 27 R N -2.116 118.408 120.500 0.039 0.000 2.795 27 R HA 0.358 nan 4.340 nan 0.000 0.275 27 R C -1.003 175.342 176.300 0.075 0.000 0.981 27 R CA -1.510 54.620 56.100 0.051 0.000 0.917 27 R CB 3.184 33.552 30.300 0.114 0.000 1.202 27 R HN -0.054 8.140 8.270 0.048 0.105 0.469 28 T N 3.110 117.716 114.554 0.087 0.000 2.901 28 T HA 0.359 nan 4.350 nan 0.000 0.301 28 T C 0.044 174.852 174.700 0.180 0.000 1.012 28 T CA -2.919 59.253 62.100 0.119 0.000 1.135 28 T CB 0.868 69.810 68.868 0.124 0.000 0.936 28 T HN 0.292 8.562 8.240 0.050 0.000 0.539 29 P HA -0.299 nan 4.420 nan 0.000 0.216 29 P C 0.755 178.177 177.300 0.204 0.000 1.150 29 P CA 2.724 65.908 63.100 0.140 0.000 0.843 29 P CB 0.035 31.792 31.700 0.095 0.000 0.787 30 H N -2.551 116.586 119.070 0.112 0.000 2.353 30 H HA -0.273 nan 4.556 nan 0.000 0.300 30 H C 2.071 177.486 175.328 0.145 0.000 1.090 30 H CA 2.284 58.399 56.048 0.113 0.000 1.327 30 H CB 0.467 30.306 29.762 0.128 0.000 1.383 30 H HN -0.686 7.749 8.280 0.294 0.021 0.508 31 W N -0.823 120.496 121.300 0.032 0.000 2.418 31 W HA -0.212 nan 4.660 nan 0.000 0.292 31 W C 1.628 178.136 176.519 -0.019 0.000 1.213 31 W CA 2.485 59.802 57.345 -0.046 0.000 1.283 31 W CB 0.798 30.245 29.460 -0.021 0.000 1.119 31 W HN -0.595 7.761 8.180 0.444 0.091 0.542 32 L N -0.447 120.898 121.223 0.203 0.000 2.191 32 L HA -0.335 nan 4.340 nan 0.000 0.212 32 L C 2.047 178.942 176.870 0.041 0.000 1.103 32 L CA 3.121 58.034 54.840 0.121 0.000 0.769 32 L CB -0.812 41.322 42.059 0.125 0.000 0.908 32 L HN 0.084 8.389 8.230 0.257 0.078 0.438 33 I N -2.190 118.391 120.570 0.018 0.000 2.163 33 I HA -0.591 nan 4.170 nan 0.000 0.243 33 I C 1.292 177.376 176.117 -0.055 0.000 1.085 33 I CA 4.254 65.550 61.300 -0.008 0.000 1.347 33 I CB -0.378 37.625 38.000 0.005 0.000 1.044 33 I HN -0.438 7.768 8.210 0.047 0.031 0.408 34 K N -2.416 117.895 120.400 -0.148 0.000 2.305 34 K HA -0.178 nan 4.320 nan 0.000 0.199 34 K C 2.471 179.001 176.600 -0.118 0.000 1.047 34 K CA 2.267 58.445 56.287 -0.183 0.000 0.976 34 K CB -0.440 31.850 32.500 -0.351 0.000 0.765 34 K HN -0.740 7.388 8.250 -0.204 0.000 0.474 35 Q N -0.490 119.246 119.800 -0.106 0.000 2.123 35 Q HA -0.178 nan 4.340 nan 0.000 0.199 35 Q C 2.353 178.427 176.000 0.124 0.000 0.966 35 Q CA 2.200 58.020 55.803 0.029 0.000 0.845 35 Q CB -0.464 28.319 28.738 0.075 0.000 0.907 35 Q HN -0.386 7.679 8.270 -0.138 0.122 0.439 36 A N 0.450 123.319 122.820 0.082 0.000 1.865 36 A HA -0.277 nan 4.320 nan 0.000 0.217 36 A C 2.087 179.740 177.584 0.116 0.000 1.191 36 A CA 3.150 55.240 52.037 0.089 0.000 0.623 36 A CB -0.833 18.196 19.000 0.049 0.000 0.826 36 A HN 0.361 8.436 8.150 0.046 0.102 0.444 37 I N -1.942 118.686 120.570 0.096 0.000 2.226 37 I HA -0.390 nan 4.170 nan 0.000 0.245 37 I C 1.015 177.253 176.117 0.201 0.000 1.100 37 I CA 2.191 63.562 61.300 0.117 0.000 1.374 37 I CB -0.048 37.991 38.000 0.064 0.000 1.057 37 I HN -0.774 7.473 8.210 0.062 0.000 0.413 38 F N -0.093 119.877 119.950 0.034 0.000 2.146 38 F HA -0.432 nan 4.527 nan 0.000 0.298 38 F C 1.557 177.384 175.800 0.046 0.000 1.096 38 F CA 3.579 61.594 58.000 0.025 0.000 1.275 38 F CB 0.180 39.168 39.000 -0.020 0.000 1.008 38 F HN -0.675 7.789 8.300 0.273 0.000 0.480 39 N N -0.836 117.957 118.700 0.154 0.000 2.309 39 N HA -0.374 nan 4.740 nan 0.000 0.182 39 N C 1.895 177.425 175.510 0.033 0.000 1.018 39 N CA 2.961 56.052 53.050 0.068 0.000 0.876 39 N CB 0.339 38.900 38.487 0.124 0.000 0.972 39 N HN 0.310 8.723 8.380 0.240 0.111 0.434 40 Y N 1.693 121.970 120.300 -0.038 0.000 2.128 40 Y HA -0.375 nan 4.550 nan 0.000 0.284 40 Y C 1.655 177.506 175.900 -0.081 0.000 1.154 40 Y CA 3.729 61.803 58.100 -0.043 0.000 1.149 40 Y CB -0.012 38.434 38.460 -0.024 0.000 0.976 40 Y HN -0.300 7.985 8.280 0.221 0.128 0.505 41 L N -3.732 117.375 121.223 -0.194 0.000 2.201 41 L HA -0.416 nan 4.340 nan 0.000 0.212 41 L C 2.164 178.848 176.870 -0.311 0.000 1.105 41 L CA 2.431 57.086 54.840 -0.309 0.000 0.775 41 L CB -0.504 41.416 42.059 -0.232 0.000 0.913 41 L HN -0.618 7.598 8.230 -0.022 0.000 0.440 42 E N 0.293 120.315 120.200 -0.297 0.000 2.107 42 E HA -0.259 nan 4.350 nan 0.000 0.191 42 E C 1.765 178.268 176.600 -0.162 0.000 0.982 42 E CA 2.645 58.903 56.400 -0.237 0.000 0.809 42 E CB -0.214 29.364 29.700 -0.204 0.000 0.756 42 E HN -0.492 7.566 8.360 -0.282 0.134 0.459 43 K N -2.104 118.202 120.400 -0.157 0.000 2.155 43 K HA -0.200 nan 4.320 nan 0.000 0.203 43 K C 1.763 178.270 176.600 -0.154 0.000 1.052 43 K CA 2.502 58.714 56.287 -0.125 0.000 0.948 43 K CB 0.500 32.948 32.500 -0.086 0.000 0.728 43 K HN -0.129 7.931 8.250 -0.167 0.091 0.448 44 L N -6.867 114.215 121.223 -0.235 0.000 2.408 44 L HA 0.113 nan 4.340 nan 0.000 0.215 44 L C 0.188 176.961 176.870 -0.162 0.000 1.081 44 L CA 0.452 55.166 54.840 -0.211 0.000 0.840 44 L CB 0.479 42.358 42.059 -0.300 0.000 1.002 44 L HN -0.636 7.410 8.230 -0.306 0.000 0.468 45 E N 0.000 120.096 120.200 -0.174 0.000 2.725 45 E HA 0.000 nan 4.350 nan 0.000 0.291 45 E CA 0.000 56.319 56.400 -0.135 0.000 0.976 45 E CB 0.000 29.640 29.700 -0.101 0.000 0.812 45 E HN 0.000 8.133 8.360 -0.212 0.099 0.440