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 3e21_1_A DATA FIRST_RESID 5 DATA SEQUENCE MDREMILADF QACTGIENID EAITLLEQNN WDLVAAINGV 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 5 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 176.267 176.300 -0.056 0.000 1.140 5 M CA 0.000 55.264 55.300 -0.061 0.000 0.988 5 M CB 0.000 32.538 32.600 -0.103 0.000 1.302 6 D N 2.544 122.894 120.400 -0.084 0.000 3.357 6 D HA -0.127 4.513 4.640 0.000 0.000 0.238 6 D C 0.384 176.645 176.300 -0.065 0.000 1.126 6 D CA 0.765 54.727 54.000 -0.065 0.000 0.984 6 D CB -0.117 40.668 40.800 -0.025 0.000 0.925 6 D HN 0.457 nan 8.370 nan 0.000 0.414 7 R N 1.254 121.660 120.500 -0.157 0.000 2.189 7 R HA -0.121 4.219 4.340 0.000 0.000 0.223 7 R C 1.749 178.055 176.300 0.010 0.000 1.092 7 R CA 1.417 57.411 56.100 -0.176 0.000 0.989 7 R CB 0.092 30.010 30.300 -0.637 0.000 0.876 7 R HN 0.392 nan 8.270 nan 0.000 0.457 8 E N 0.708 120.903 120.200 -0.008 0.000 2.051 8 E HA -0.189 4.162 4.350 0.000 0.000 0.192 8 E C 1.866 178.507 176.600 0.069 0.000 0.991 8 E CA 1.290 57.714 56.400 0.040 0.000 0.799 8 E CB -0.104 29.605 29.700 0.015 0.000 0.748 8 E HN 0.238 nan 8.360 nan 0.000 0.449 9 M N 0.216 119.847 119.600 0.053 0.000 2.132 9 M HA -0.142 4.338 4.480 0.000 0.000 0.263 9 M C 1.949 178.310 176.300 0.102 0.000 1.065 9 M CA 1.543 56.881 55.300 0.064 0.000 1.122 9 M CB -0.032 32.594 32.600 0.044 0.000 1.365 9 M HN 0.106 nan 8.290 nan 0.000 0.411 10 I N 0.522 121.169 120.570 0.128 0.000 2.208 10 I HA -0.307 3.863 4.170 0.000 0.000 0.245 10 I C 2.378 178.632 176.117 0.228 0.000 1.097 10 I CA 0.910 62.322 61.300 0.188 0.000 1.363 10 I CB -0.534 37.620 38.000 0.257 0.000 1.051 10 I HN 0.391 nan 8.210 nan 0.000 0.413 11 L N 1.208 122.576 121.223 0.242 0.000 2.017 11 L HA -0.127 4.213 4.340 0.000 0.000 0.208 11 L C 2.562 179.557 176.870 0.207 0.000 1.073 11 L CA 2.146 57.125 54.840 0.232 0.000 0.745 11 L CB -0.882 41.312 42.059 0.224 0.000 0.894 11 L HN 0.175 nan 8.230 nan 0.000 0.432 12 A N -0.595 122.314 122.820 0.149 0.000 1.883 12 A HA -0.237 4.083 4.320 0.000 0.000 0.217 12 A C 2.013 179.662 177.584 0.109 0.000 1.186 12 A CA 1.983 54.086 52.037 0.110 0.000 0.624 12 A CB -0.948 18.099 19.000 0.078 0.000 0.822 12 A HN 0.555 nan 8.150 nan 0.000 0.444 13 D N -1.100 119.373 120.400 0.122 0.000 2.104 13 D HA -0.151 4.489 4.640 0.000 0.000 0.194 13 D C 1.668 178.038 176.300 0.117 0.000 0.994 13 D CA 1.412 55.474 54.000 0.104 0.000 0.830 13 D CB -0.540 40.326 40.800 0.110 0.000 0.959 13 D HN 0.495 nan 8.370 nan 0.000 0.452 14 F N 1.607 121.574 119.950 0.029 0.000 2.095 14 F HA -0.217 4.305 4.527 -0.009 0.000 0.298 14 F C 2.421 178.223 175.800 0.004 0.000 1.104 14 F CA 1.563 59.569 58.000 0.011 0.000 1.232 14 F CB -0.053 38.948 39.000 0.001 0.000 0.987 14 F HN -0.083 nan 8.300 nan 0.000 0.475 15 Q N 0.002 119.865 119.800 0.106 0.000 2.119 15 Q HA -0.156 4.184 4.340 0.000 0.000 0.201 15 Q C 2.483 178.437 176.000 -0.076 0.000 0.972 15 Q CA 1.268 57.068 55.803 -0.004 0.000 0.847 15 Q CB -0.492 28.302 28.738 0.093 0.000 0.903 15 Q HN 0.559 nan 8.270 nan 0.000 0.433 16 A N 0.266 123.065 122.820 -0.035 0.000 1.933 16 A HA -0.199 4.121 4.320 0.000 0.000 0.218 16 A C 2.228 179.765 177.584 -0.078 0.000 1.175 16 A CA 1.434 53.447 52.037 -0.039 0.000 0.628 16 A CB -0.904 18.091 19.000 -0.008 0.000 0.814 16 A HN 0.548 nan 8.150 nan 0.000 0.444 17 C N -0.695 118.533 119.300 -0.120 0.000 2.533 17 C HA 0.093 4.553 4.460 0.000 0.000 0.272 17 C C 2.834 177.700 174.990 -0.208 0.000 1.371 17 C CA 1.733 60.668 59.018 -0.138 0.000 1.758 17 C CB -1.061 26.612 27.740 -0.113 0.000 1.972 17 C HN 0.726 nan 8.230 nan 0.000 0.522 18 T N -3.732 110.617 114.554 -0.342 0.000 3.015 18 T HA 0.312 4.662 4.350 0.000 0.000 0.250 18 T C 1.596 176.158 174.700 -0.230 0.000 1.057 18 T CA 1.368 63.245 62.100 -0.372 0.000 1.066 18 T CB -0.022 68.400 68.868 -0.744 0.000 0.959 18 T HN 1.211 nan 8.240 nan 0.000 0.488 19 G N 1.703 110.394 108.800 -0.181 0.000 2.159 19 G HA2 -0.207 3.754 3.960 0.000 0.000 0.256 19 G HA3 -0.207 3.754 3.960 0.000 0.000 0.256 19 G C 0.077 174.931 174.900 -0.076 0.000 0.977 19 G CA 0.103 45.142 45.100 -0.101 0.000 0.652 19 G HN 0.656 nan 8.290 nan 0.000 0.531 20 I N 1.595 122.106 120.570 -0.100 0.000 2.278 20 I HA 0.179 4.350 4.170 0.000 0.000 0.296 20 I C 1.237 177.372 176.117 0.030 0.000 1.121 20 I CA -0.521 60.771 61.300 -0.014 0.000 1.267 20 I CB 0.766 38.794 38.000 0.047 0.000 1.447 20 I HN 0.008 nan 8.210 nan 0.000 0.509 21 E N 3.240 123.452 120.200 0.021 0.000 2.358 21 E HA -0.081 4.269 4.350 0.000 0.000 0.195 21 E C 0.539 177.165 176.600 0.043 0.000 1.010 21 E CA 0.266 56.684 56.400 0.030 0.000 0.856 21 E CB -0.187 29.522 29.700 0.016 0.000 0.795 21 E HN 0.556 nan 8.360 nan 0.000 0.504 22 N N 1.172 119.898 118.700 0.044 0.000 2.416 22 N HA 0.024 4.764 4.740 0.000 0.000 0.265 22 N C 1.064 176.606 175.510 0.055 0.000 1.195 22 N CA -0.071 53.004 53.050 0.042 0.000 0.943 22 N CB 0.398 38.905 38.487 0.033 0.000 1.115 22 N HN -0.084 nan 8.380 nan 0.000 0.481 23 I N 2.121 122.721 120.570 0.050 0.000 2.226 23 I HA -0.257 3.913 4.170 0.000 0.000 0.245 23 I C 1.687 177.826 176.117 0.036 0.000 1.100 23 I CA 1.224 62.557 61.300 0.055 0.000 1.374 23 I CB -0.233 37.799 38.000 0.053 0.000 1.057 23 I HN 0.677 nan 8.210 nan 0.000 0.413 24 D N 0.717 121.132 120.400 0.025 0.000 2.117 24 D HA -0.215 4.425 4.640 0.000 0.000 0.197 24 D C 2.125 178.419 176.300 -0.011 0.000 0.987 24 D CA 1.244 55.249 54.000 0.009 0.000 0.829 24 D CB 0.137 40.944 40.800 0.010 0.000 0.961 24 D HN 0.150 nan 8.370 nan 0.000 0.460 25 E N 0.115 120.318 120.200 0.005 0.000 2.077 25 E HA -0.136 4.214 4.350 0.000 0.000 0.193 25 E C 2.145 178.735 176.600 -0.016 0.000 0.989 25 E CA 1.037 57.438 56.400 0.002 0.000 0.800 25 E CB -0.556 29.163 29.700 0.031 0.000 0.746 25 E HN 0.409 nan 8.360 nan 0.000 0.452 26 A N 1.223 124.058 122.820 0.025 0.000 1.902 26 A HA -0.141 4.179 4.320 0.000 0.000 0.217 26 A C 2.341 179.737 177.584 -0.313 0.000 1.181 26 A CA 1.125 53.155 52.037 -0.012 0.000 0.623 26 A CB -0.636 18.470 19.000 0.177 0.000 0.818 26 A HN 0.176 nan 8.150 nan 0.000 0.443 27 I N -0.578 119.871 120.570 -0.202 0.000 2.315 27 I HA -0.203 3.967 4.170 0.000 0.000 0.248 27 I C 2.529 178.414 176.117 -0.386 0.000 1.117 27 I CA 1.649 62.769 61.300 -0.299 0.000 1.404 27 I CB -0.614 37.355 38.000 -0.052 0.000 1.071 27 I HN 0.255 nan 8.210 nan 0.000 0.419 28 T N 1.433 115.846 114.554 -0.235 0.000 2.708 28 T HA -0.135 4.215 4.350 0.000 0.000 0.266 28 T C 1.962 176.489 174.700 -0.288 0.000 1.037 28 T CA 1.279 63.255 62.100 -0.206 0.000 1.146 28 T CB -0.288 68.513 68.868 -0.112 0.000 0.865 28 T HN 0.240 nan 8.240 nan 0.000 0.435 29 L N 0.250 121.280 121.223 -0.321 0.000 2.046 29 L HA -0.026 4.314 4.340 0.000 0.000 0.208 29 L C 2.467 179.010 176.870 -0.545 0.000 1.077 29 L CA 1.037 55.667 54.840 -0.349 0.000 0.747 29 L CB -0.528 41.365 42.059 -0.276 0.000 0.896 29 L HN 0.248 nan 8.230 nan 0.000 0.432 30 L N -0.550 120.174 121.223 -0.832 0.000 2.093 30 L HA -0.201 4.140 4.340 0.000 0.000 0.208 30 L C 2.508 178.747 176.870 -1.051 0.000 1.085 30 L CA 1.244 55.471 54.840 -1.021 0.000 0.755 30 L CB -0.378 40.850 42.059 -1.386 0.000 0.904 30 L HN 0.275 nan 8.230 nan 0.000 0.435 31 E N -0.340 119.283 120.200 -0.961 0.000 2.110 31 E HA -0.252 4.098 4.350 0.000 0.000 0.193 31 E C 2.134 178.548 176.600 -0.309 0.000 0.988 31 E CA 0.940 56.977 56.400 -0.605 0.000 0.804 31 E CB -0.041 29.483 29.700 -0.292 0.000 0.745 31 E HN 0.551 nan 8.360 nan 0.000 0.458 32 Q N 0.153 119.787 119.800 -0.277 0.000 2.364 32 Q HA -0.068 4.272 4.340 0.000 0.000 0.207 32 Q C 0.607 176.523 176.000 -0.140 0.000 0.970 32 Q CA 0.762 56.467 55.803 -0.163 0.000 0.888 32 Q CB 0.055 28.710 28.738 -0.138 0.000 0.951 32 Q HN 0.179 nan 8.270 nan 0.000 0.469 33 N N 0.316 118.897 118.700 -0.198 0.000 2.234 33 N HA 0.038 4.778 4.740 0.000 0.000 0.227 33 N C -0.704 174.754 175.510 -0.085 0.000 1.151 33 N CA -0.131 52.842 53.050 -0.127 0.000 0.865 33 N CB 0.551 38.958 38.487 -0.133 0.000 1.066 33 N HN 0.074 nan 8.380 nan 0.000 0.515 34 N N 0.168 118.820 118.700 -0.079 0.000 2.721 34 N HA -0.245 4.495 4.740 0.000 0.000 0.249 34 N C -1.041 174.582 175.510 0.188 0.000 1.072 34 N CA 0.614 53.702 53.050 0.063 0.000 0.710 34 N CB -1.401 37.125 38.487 0.066 0.000 0.993 34 N HN 0.490 nan 8.380 nan 0.000 0.547 35 W N -2.599 118.666 121.300 -0.059 0.000 4.233 35 W HA -0.273 4.393 4.660 0.010 0.000 0.328 35 W C 0.237 176.734 176.519 -0.037 0.000 1.212 35 W CA 0.686 57.994 57.345 -0.062 0.000 0.752 35 W CB -1.830 27.601 29.460 -0.048 0.000 2.277 35 W HN 0.419 nan 8.180 nan 0.000 1.465 36 D N 1.008 121.466 120.400 0.096 0.000 2.393 36 D HA 0.156 4.796 4.640 0.000 0.000 0.232 36 D C 0.991 177.328 176.300 0.062 0.000 1.192 36 D CA -0.088 53.960 54.000 0.080 0.000 0.882 36 D CB 0.765 41.596 40.800 0.051 0.000 1.038 36 D HN 0.014 nan 8.370 nan 0.000 0.499 37 L N 4.977 126.257 121.223 0.095 0.000 2.013 37 L HA -0.175 4.165 4.340 0.000 0.000 0.212 37 L C 2.109 179.046 176.870 0.112 0.000 1.073 37 L CA 1.642 56.553 54.840 0.117 0.000 0.753 37 L CB -0.655 41.483 42.059 0.132 0.000 0.890 37 L HN 0.402 nan 8.230 nan 0.000 0.432 38 V N -0.352 119.610 119.914 0.080 0.000 2.287 38 V HA -0.352 3.768 4.120 0.000 0.000 0.248 38 V C 2.691 178.821 176.094 0.061 0.000 1.053 38 V CA 1.949 64.287 62.300 0.064 0.000 1.027 38 V CB -0.731 31.120 31.823 0.046 0.000 0.646 38 V HN 0.665 nan 8.190 nan 0.000 0.447 39 A N -0.688 122.162 122.820 0.050 0.000 1.898 39 A HA -0.060 4.260 4.320 0.000 0.000 0.216 39 A C 2.396 180.010 177.584 0.051 0.000 1.181 39 A CA 2.004 54.063 52.037 0.037 0.000 0.620 39 A CB -0.880 18.131 19.000 0.018 0.000 0.819 39 A HN 0.668 nan 8.150 nan 0.000 0.442 40 A N 0.039 122.896 122.820 0.062 0.000 1.902 40 A HA -0.102 4.218 4.320 0.000 0.000 0.217 40 A C 2.138 179.898 177.584 0.293 0.000 1.181 40 A CA 1.579 53.684 52.037 0.114 0.000 0.623 40 A CB -0.621 18.360 19.000 -0.031 0.000 0.818 40 A HN 0.505 nan 8.150 nan 0.000 0.443 41 I N 0.078 120.800 120.570 0.252 0.000 2.142 41 I HA -0.228 3.942 4.170 0.000 0.000 0.240 41 I C 1.146 177.299 176.117 0.060 0.000 1.078 41 I CA 1.151 62.529 61.300 0.129 0.000 1.343 41 I CB -0.490 37.550 38.000 0.066 0.000 1.046 41 I HN 0.288 nan 8.210 nan 0.000 0.405 42 N N 1.268 120.000 118.700 0.053 0.000 2.551 42 N HA -0.027 4.713 4.740 0.000 0.000 0.199 42 N C 1.260 176.789 175.510 0.032 0.000 1.277 42 N CA 0.693 53.761 53.050 0.029 0.000 0.870 42 N CB 0.172 38.674 38.487 0.024 0.000 1.028 42 N HN 0.438 nan 8.380 nan 0.000 0.452 43 G N -0.846 107.985 108.800 0.052 0.000 3.062 43 G HA2 0.159 4.120 3.960 0.000 0.000 0.228 43 G HA3 0.159 4.120 3.960 0.000 0.000 0.228 43 G C 0.631 175.558 174.900 0.045 0.000 1.094 43 G CA -0.017 45.111 45.100 0.045 0.000 0.782 43 G HN 0.039 nan 8.290 nan 0.000 0.541 44 V N 0.000 119.940 119.914 0.043 0.000 2.409 44 V HA 0.000 4.120 4.120 0.000 0.000 0.244 44 V CA 0.000 62.311 62.300 0.019 0.000 1.235 44 V CB 0.000 31.809 31.823 -0.024 0.000 1.184 44 V HN 0.000 nan 8.190 nan 0.000 0.556