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 1ov9_1_B DATA FIRST_RESID 2 DATA SEQUENCE EITKTLLNIR SLRAYARELT IEQLEEALDK LTTVVQERKE AEAEEIAA 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.567 176.600 -0.056 0.000 1.382 2 E CA 0.000 56.377 56.400 -0.038 0.000 0.976 2 E CB 0.000 29.678 29.700 -0.036 0.000 0.812 3 I N 1.286 121.818 120.570 -0.063 0.000 2.617 3 I HA -0.014 4.156 4.170 0.000 0.000 0.256 3 I C 1.968 178.045 176.117 -0.068 0.000 1.167 3 I CA 1.625 62.872 61.300 -0.089 0.000 1.469 3 I CB -0.460 37.487 38.000 -0.088 0.000 1.098 3 I HN 0.132 nan 8.210 nan 0.000 0.436 4 T N 0.550 115.076 114.554 -0.046 0.000 2.788 4 T HA -0.180 4.170 4.350 0.000 0.000 0.268 4 T C 1.851 176.534 174.700 -0.029 0.000 1.044 4 T CA 1.380 63.460 62.100 -0.033 0.000 1.139 4 T CB -0.166 68.688 68.868 -0.024 0.000 0.867 4 T HN 0.338 nan 8.240 nan 0.000 0.454 5 K N 0.393 120.775 120.400 -0.030 0.000 2.296 5 K HA 0.048 4.368 4.320 0.000 0.000 0.200 5 K C 2.349 178.935 176.600 -0.024 0.000 1.048 5 K CA 0.913 57.186 56.287 -0.022 0.000 0.966 5 K CB 0.037 32.526 32.500 -0.019 0.000 0.754 5 K HN 0.233 nan 8.250 nan 0.000 0.466 6 T N 1.366 115.894 114.554 -0.043 0.000 2.894 6 T HA 0.050 4.400 4.350 0.000 0.000 0.258 6 T C 1.780 176.460 174.700 -0.034 0.000 1.043 6 T CA 0.686 62.757 62.100 -0.049 0.000 1.141 6 T CB 0.013 68.811 68.868 -0.118 0.000 0.873 6 T HN 0.062 nan 8.240 nan 0.000 0.449 7 L N 0.532 121.729 121.223 -0.043 0.000 2.131 7 L HA 0.166 4.506 4.340 0.000 0.000 0.206 7 L C 2.054 178.920 176.870 -0.008 0.000 1.087 7 L CA 0.898 55.724 54.840 -0.023 0.000 0.767 7 L CB -0.429 41.611 42.059 -0.030 0.000 0.917 7 L HN 0.209 nan 8.230 nan 0.000 0.441 8 L N -0.597 120.620 121.223 -0.011 0.000 2.591 8 L HA 0.086 4.426 4.340 0.000 0.000 0.228 8 L C -0.002 176.867 176.870 -0.000 0.000 1.133 8 L CA 0.141 54.978 54.840 -0.005 0.000 0.880 8 L CB -0.213 41.842 42.059 -0.007 0.000 1.033 8 L HN 0.243 nan 8.230 nan 0.000 0.450 9 N N 0.147 118.848 118.700 0.002 0.000 2.531 9 N HA 0.139 4.879 4.740 0.000 0.000 0.268 9 N C 0.713 176.231 175.510 0.014 0.000 1.023 9 N CA -0.292 52.761 53.050 0.006 0.000 0.896 9 N CB 2.117 40.607 38.487 0.005 0.000 1.233 9 N HN -0.101 nan 8.380 nan 0.000 0.512 10 I N 3.691 124.270 120.570 0.015 0.000 2.236 10 I HA -0.302 3.868 4.170 0.000 0.000 0.249 10 I C 2.304 178.436 176.117 0.025 0.000 1.102 10 I CA 1.811 63.123 61.300 0.020 0.000 1.365 10 I CB 0.152 38.161 38.000 0.015 0.000 1.051 10 I HN 0.533 nan 8.210 nan 0.000 0.420 11 R N -0.519 119.993 120.500 0.020 0.000 2.070 11 R HA -0.059 4.281 4.340 0.000 0.000 0.233 11 R C 2.095 178.414 176.300 0.031 0.000 1.137 11 R CA 1.922 58.035 56.100 0.022 0.000 0.945 11 R CB -1.435 28.874 30.300 0.016 0.000 0.845 11 R HN 0.220 nan 8.270 nan 0.000 0.430 12 S N 1.027 116.746 115.700 0.031 0.000 2.387 12 S HA -0.026 4.444 4.470 0.000 0.000 0.226 12 S C 1.766 176.409 174.600 0.072 0.000 1.026 12 S CA 0.923 59.148 58.200 0.041 0.000 0.972 12 S CB -0.351 62.863 63.200 0.024 0.000 0.814 12 S HN 0.238 nan 8.310 nan 0.000 0.477 13 L N 2.300 123.563 121.223 0.066 0.000 2.046 13 L HA 0.007 4.347 4.340 0.000 0.000 0.208 13 L C 2.318 179.271 176.870 0.139 0.000 1.077 13 L CA 1.713 56.617 54.840 0.107 0.000 0.747 13 L CB -0.517 41.585 42.059 0.071 0.000 0.896 13 L HN 0.135 nan 8.230 nan 0.000 0.432 14 R N -0.850 119.697 120.500 0.079 0.000 2.096 14 R HA -0.148 4.192 4.340 0.000 0.000 0.235 14 R C 2.137 178.464 176.300 0.046 0.000 1.127 14 R CA 1.279 57.410 56.100 0.053 0.000 0.968 14 R CB -0.295 30.024 30.300 0.032 0.000 0.861 14 R HN 0.537 nan 8.270 nan 0.000 0.440 15 A N 0.101 122.958 122.820 0.062 0.000 1.855 15 A HA -0.221 4.099 4.320 0.000 0.000 0.215 15 A C 1.988 179.608 177.584 0.061 0.000 1.191 15 A CA 1.350 53.418 52.037 0.051 0.000 0.613 15 A CB -0.994 18.040 19.000 0.057 0.000 0.829 15 A HN 0.605 nan 8.150 nan 0.000 0.442 16 Y N 0.987 121.287 120.300 -0.000 0.000 2.114 16 Y HA -0.189 4.361 4.550 -0.000 0.000 0.282 16 Y C 2.510 178.410 175.900 -0.000 0.000 1.165 16 Y CA 1.496 59.596 58.100 -0.000 0.000 1.148 16 Y CB -0.688 37.772 38.460 -0.000 0.000 0.972 16 Y HN 0.291 nan 8.280 nan 0.000 0.504 17 A N 0.922 123.611 122.820 -0.219 0.000 2.024 17 A HA -0.228 4.092 4.320 0.000 0.000 0.220 17 A C 2.241 179.671 177.584 -0.256 0.000 1.164 17 A CA 1.763 53.618 52.037 -0.304 0.000 0.643 17 A CB -0.711 18.251 19.000 -0.062 0.000 0.806 17 A HN 0.617 nan 8.150 nan 0.000 0.451 18 R N -0.251 120.151 120.500 -0.162 0.000 2.241 18 R HA -0.112 4.228 4.340 0.000 0.000 0.224 18 R C 1.443 177.660 176.300 -0.138 0.000 1.101 18 R CA 1.351 57.383 56.100 -0.114 0.000 0.995 18 R CB -0.187 30.075 30.300 -0.062 0.000 0.870 18 R HN 0.690 nan 8.270 nan 0.000 0.463 19 E N 0.093 120.161 120.200 -0.219 0.000 2.442 19 E HA 0.055 4.405 4.350 0.000 0.000 0.195 19 E C 0.209 176.685 176.600 -0.207 0.000 1.030 19 E CA 0.199 56.484 56.400 -0.192 0.000 0.869 19 E CB 0.297 29.879 29.700 -0.197 0.000 0.857 19 E HN 0.229 nan 8.360 nan 0.000 0.505 20 L N 0.547 121.608 121.223 -0.269 0.000 2.358 20 L HA 0.301 4.641 4.340 0.000 0.000 0.268 20 L C 0.479 177.281 176.870 -0.113 0.000 1.032 20 L CA -0.679 54.045 54.840 -0.193 0.000 0.805 20 L CB 1.571 43.487 42.059 -0.238 0.000 1.253 20 L HN -0.146 nan 8.230 nan 0.000 0.452 21 T N 0.645 115.155 114.554 -0.073 0.000 2.899 21 T HA 0.194 4.544 4.350 0.000 0.000 0.284 21 T C 1.251 175.927 174.700 -0.040 0.000 1.004 21 T CA -0.362 61.709 62.100 -0.048 0.000 1.043 21 T CB 1.515 70.364 68.868 -0.032 0.000 1.013 21 T HN 0.522 nan 8.240 nan 0.000 0.518 22 I N 1.006 121.558 120.570 -0.030 0.000 2.264 22 I HA -0.179 3.991 4.170 0.000 0.000 0.248 22 I C 2.404 178.512 176.117 -0.014 0.000 1.111 22 I CA 1.773 63.060 61.300 -0.021 0.000 1.382 22 I CB 0.015 38.006 38.000 -0.016 0.000 1.060 22 I HN 0.720 nan 8.210 nan 0.000 0.418 23 E N 0.861 121.053 120.200 -0.012 0.000 2.072 23 E HA -0.283 4.067 4.350 0.000 0.000 0.191 23 E C 2.127 178.725 176.600 -0.003 0.000 0.985 23 E CA 1.666 58.062 56.400 -0.006 0.000 0.801 23 E CB -0.202 29.494 29.700 -0.006 0.000 0.750 23 E HN 0.589 nan 8.360 nan 0.000 0.452 24 Q N -0.194 119.601 119.800 -0.008 0.000 2.119 24 Q HA -0.059 4.281 4.340 0.000 0.000 0.201 24 Q C 2.354 178.358 176.000 0.006 0.000 0.972 24 Q CA 1.328 57.130 55.803 -0.002 0.000 0.847 24 Q CB -0.094 28.636 28.738 -0.013 0.000 0.903 24 Q HN 0.331 nan 8.270 nan 0.000 0.433 25 L N 0.575 121.795 121.223 -0.005 0.000 2.056 25 L HA -0.192 4.148 4.340 0.000 0.000 0.207 25 L C 2.192 179.071 176.870 0.016 0.000 1.078 25 L CA 1.194 56.038 54.840 0.006 0.000 0.749 25 L CB -0.250 41.803 42.059 -0.010 0.000 0.901 25 L HN 0.267 nan 8.230 nan 0.000 0.433 26 E N -0.369 119.837 120.200 0.009 0.000 2.106 26 E HA -0.260 4.090 4.350 0.000 0.000 0.192 26 E C 1.977 178.585 176.600 0.013 0.000 0.984 26 E CA 0.942 57.348 56.400 0.010 0.000 0.806 26 E CB 0.027 29.730 29.700 0.005 0.000 0.750 26 E HN 0.469 nan 8.360 nan 0.000 0.458 27 E N 0.837 121.046 120.200 0.014 0.000 2.077 27 E HA -0.197 4.153 4.350 0.000 0.000 0.193 27 E C 2.044 178.658 176.600 0.023 0.000 0.989 27 E CA 1.005 57.415 56.400 0.016 0.000 0.800 27 E CB -0.026 29.684 29.700 0.016 0.000 0.746 27 E HN 0.192 nan 8.360 nan 0.000 0.452 28 A N 0.977 123.816 122.820 0.033 0.000 1.902 28 A HA -0.163 4.157 4.320 0.000 0.000 0.217 28 A C 2.129 179.733 177.584 0.034 0.000 1.181 28 A CA 1.240 53.304 52.037 0.044 0.000 0.623 28 A CB -0.652 18.393 19.000 0.075 0.000 0.818 28 A HN 0.379 nan 8.150 nan 0.000 0.443 29 L N 0.003 121.244 121.223 0.030 0.000 2.083 29 L HA -0.153 4.187 4.340 0.000 0.000 0.209 29 L C 1.541 178.421 176.870 0.017 0.000 1.083 29 L CA 2.372 57.227 54.840 0.023 0.000 0.752 29 L CB -0.597 41.474 42.059 0.020 0.000 0.899 29 L HN 0.319 nan 8.230 nan 0.000 0.433 30 D N -0.553 119.856 120.400 0.015 0.000 2.117 30 D HA -0.145 4.495 4.640 0.000 0.000 0.198 30 D C 2.113 178.419 176.300 0.011 0.000 0.982 30 D CA 0.992 54.999 54.000 0.011 0.000 0.828 30 D CB -0.004 40.802 40.800 0.010 0.000 0.967 30 D HN 0.368 nan 8.370 nan 0.000 0.464 31 K N 0.334 120.742 120.400 0.013 0.000 2.026 31 K HA -0.112 4.208 4.320 0.000 0.000 0.208 31 K C 2.143 178.749 176.600 0.010 0.000 1.048 31 K CA 0.422 56.716 56.287 0.012 0.000 0.929 31 K CB -0.540 31.968 32.500 0.014 0.000 0.713 31 K HN 0.122 nan 8.250 nan 0.000 0.439 32 L N 1.941 123.171 121.223 0.012 0.000 2.083 32 L HA -0.144 4.197 4.340 0.000 0.000 0.209 32 L C 2.085 178.959 176.870 0.007 0.000 1.083 32 L CA 1.856 56.701 54.840 0.009 0.000 0.752 32 L CB -0.811 41.255 42.059 0.011 0.000 0.899 32 L HN 0.140 nan 8.230 nan 0.000 0.433 33 T N -1.287 113.272 114.554 0.008 0.000 2.708 33 T HA -0.170 4.180 4.350 0.000 0.000 0.266 33 T C 1.708 176.411 174.700 0.005 0.000 1.037 33 T CA 1.977 64.081 62.100 0.006 0.000 1.146 33 T CB -0.483 68.389 68.868 0.007 0.000 0.865 33 T HN 0.422 nan 8.240 nan 0.000 0.435 34 T N 1.776 116.333 114.554 0.005 0.000 2.788 34 T HA -0.051 4.299 4.350 0.000 0.000 0.268 34 T C 2.156 176.857 174.700 0.003 0.000 1.044 34 T CA 0.715 62.818 62.100 0.004 0.000 1.139 34 T CB -0.437 68.433 68.868 0.004 0.000 0.867 34 T HN 0.149 nan 8.240 nan 0.000 0.454 35 V N 1.220 121.135 119.914 0.003 0.000 2.358 35 V HA -0.117 4.003 4.120 0.000 0.000 0.246 35 V C 2.639 178.733 176.094 0.001 0.000 1.047 35 V CA 1.190 63.490 62.300 0.001 0.000 1.035 35 V CB -0.575 31.248 31.823 0.001 0.000 0.658 35 V HN 0.323 nan 8.190 nan 0.000 0.452 36 V N -0.535 119.380 119.914 0.001 0.000 2.490 36 V HA -0.228 3.892 4.120 0.000 0.000 0.250 36 V C 2.531 178.626 176.094 0.001 0.000 1.061 36 V CA 1.560 63.861 62.300 0.001 0.000 1.064 36 V CB -0.617 31.208 31.823 0.002 0.000 0.670 36 V HN 0.511 nan 8.190 nan 0.000 0.461 37 Q N -0.080 119.721 119.800 0.002 0.000 2.083 37 Q HA -0.146 4.194 4.340 0.000 0.000 0.198 37 Q C 2.270 178.271 176.000 0.001 0.000 0.969 37 Q CA 1.369 57.173 55.803 0.002 0.000 0.838 37 Q CB -0.178 28.561 28.738 0.002 0.000 0.900 37 Q HN 0.710 nan 8.270 nan 0.000 0.436 38 E N 0.051 120.252 120.200 0.001 0.000 2.077 38 E HA -0.142 4.208 4.350 0.000 0.000 0.193 38 E C 2.110 178.710 176.600 0.000 0.000 0.989 38 E CA 0.505 56.906 56.400 0.001 0.000 0.800 38 E CB 0.112 29.813 29.700 0.001 0.000 0.746 38 E HN 0.096 nan 8.360 nan 0.000 0.452 39 R N 1.101 121.601 120.500 -0.000 0.000 2.073 39 R HA -0.083 4.257 4.340 0.000 0.000 0.234 39 R C 2.108 178.408 176.300 -0.000 0.000 1.134 39 R CA 1.140 57.240 56.100 -0.001 0.000 0.952 39 R CB -0.351 29.948 30.300 -0.001 0.000 0.850 39 R HN 0.169 nan 8.270 nan 0.000 0.433 40 K N 0.579 120.979 120.400 -0.000 0.000 2.009 40 K HA -0.177 4.143 4.320 0.000 0.000 0.210 40 K C 1.982 178.582 176.600 0.000 0.000 1.049 40 K CA 1.365 57.652 56.287 0.000 0.000 0.929 40 K CB -0.201 32.299 32.500 0.000 0.000 0.714 40 K HN 0.265 nan 8.250 nan 0.000 0.440 41 E N 0.642 120.842 120.200 0.000 0.000 2.333 41 E HA -0.144 4.206 4.350 0.000 0.000 0.198 41 E C 1.485 178.085 176.600 0.000 0.000 1.007 41 E CA 0.674 57.074 56.400 0.000 0.000 0.845 41 E CB 0.080 29.780 29.700 0.000 0.000 0.766 41 E HN 0.326 nan 8.360 nan 0.000 0.507 42 A N 0.521 123.340 122.820 -0.000 0.000 2.132 42 A HA -0.039 4.281 4.320 0.000 0.000 0.213 42 A C 1.797 179.381 177.584 -0.001 0.000 1.154 42 A CA 0.644 52.681 52.037 -0.000 0.000 0.753 42 A CB -0.035 18.965 19.000 -0.001 0.000 0.826 42 A HN 0.293 nan 8.150 nan 0.000 0.469 43 E N -0.644 119.556 120.200 -0.000 0.000 2.452 43 E HA 0.252 4.602 4.350 0.000 0.000 0.197 43 E C 1.688 178.288 176.600 -0.000 0.000 1.022 43 E CA 0.528 56.927 56.400 -0.001 0.000 0.890 43 E CB 0.050 29.749 29.700 -0.001 0.000 0.918 43 E HN 0.509 nan 8.360 nan 0.000 0.496 44 A N 0.820 123.640 122.820 -0.000 0.000 2.072 44 A HA -0.041 4.279 4.320 0.000 0.000 0.216 44 A C 1.598 179.182 177.584 -0.000 0.000 1.156 44 A CA 0.619 52.656 52.037 -0.000 0.000 0.701 44 A CB 0.034 19.034 19.000 0.000 0.000 0.816 44 A HN 0.099 nan 8.150 nan 0.000 0.458 45 E N 0.290 120.490 120.200 -0.000 0.000 2.474 45 E HA -0.062 4.288 4.350 0.000 0.000 0.194 45 E C 1.400 178.000 176.600 -0.000 0.000 1.041 45 E CA 0.933 57.333 56.400 -0.000 0.000 0.874 45 E CB -0.146 29.554 29.700 -0.000 0.000 0.914 45 E HN 0.983 nan 8.360 nan 0.000 0.498 46 E N 0.014 120.214 120.200 -0.000 0.000 2.447 46 E HA 0.102 4.452 4.350 0.000 0.000 0.195 46 E C 1.706 178.306 176.600 -0.000 0.000 1.028 46 E CA 0.107 56.507 56.400 -0.001 0.000 0.876 46 E CB 0.093 29.792 29.700 -0.001 0.000 0.885 46 E HN 0.148 nan 8.360 nan 0.000 0.500 47 I N 1.499 122.069 120.570 -0.000 0.000 2.594 47 I HA 0.026 4.196 4.170 0.000 0.000 0.237 47 I C 2.513 178.629 176.117 -0.000 0.000 1.071 47 I CA 0.769 62.069 61.300 -0.000 0.000 1.427 47 I CB -0.191 37.809 38.000 -0.000 0.000 1.218 47 I HN 0.142 nan 8.210 nan 0.000 0.444 48 A N 0.952 123.772 122.820 -0.000 0.000 2.070 48 A HA 0.133 4.453 4.320 0.000 0.000 0.220 48 A C 1.369 178.953 177.584 -0.000 0.000 1.159 48 A CA 1.371 53.408 52.037 -0.000 0.000 0.656 48 A CB -0.705 18.295 19.000 -0.000 0.000 0.800 48 A HN 0.403 nan 8.150 nan 0.000 0.453 49 A N 0.000 122.820 122.820 -0.000 0.000 2.254 49 A HA 0.000 4.320 4.320 0.000 0.000 0.244 49 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 49 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 49 A HN 0.000 nan 8.150 nan 0.000 0.486