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 2a45_1_G DATA FIRST_RESID 26 DATA SEQUENCE SACKDSDWPF CSDEDWNYKC PSGCRMKGLI DEVNQDFTNR INKLKNSL 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 26 S HA 0.000 nan 4.470 nan 0.000 0.327 26 S C 0.000 174.582 174.600 -0.030 0.000 1.055 26 S CA 0.000 58.186 58.200 -0.023 0.000 1.107 26 S CB 0.000 63.188 63.200 -0.020 0.000 0.593 27 A N -0.595 122.203 122.820 -0.037 0.000 2.550 27 A HA 0.808 0.660 4.320 -7.447 0.000 0.295 27 A C -0.442 177.107 177.584 -0.057 0.000 1.001 27 A CA -0.207 51.801 52.037 -0.048 0.000 0.660 27 A CB 0.431 19.397 19.000 -0.057 0.000 1.308 27 A HN 1.223 nan 8.150 nan 0.000 0.426 28 C N -0.616 118.644 119.300 -0.065 0.000 3.341 28 C HA 0.549 0.540 4.460 -7.447 0.000 0.102 28 C C 0.742 175.679 174.990 -0.088 0.000 2.627 28 C CA 0.449 59.426 59.018 -0.070 0.000 0.946 28 C CB -0.147 27.563 27.740 -0.050 0.000 1.731 28 C HN 1.274 nan 8.230 nan 0.000 0.603 29 K N 2.172 122.529 120.400 -0.072 0.000 4.295 29 K HA -0.180 -0.328 4.320 -7.447 0.000 0.270 29 K C -0.311 176.227 176.600 -0.104 0.000 0.724 29 K CA 0.942 57.186 56.287 -0.073 0.000 0.546 29 K CB -1.918 30.547 32.500 -0.059 0.000 2.062 29 K HN 0.576 nan 8.250 nan 0.000 0.406 30 D N 0.666 121.001 120.400 -0.109 0.000 2.733 30 D HA -0.288 -0.116 4.640 -7.447 0.000 0.228 30 D C 0.278 176.435 176.300 -0.238 0.000 1.182 30 D CA 1.221 55.139 54.000 -0.138 0.000 0.620 30 D CB -1.012 39.735 40.800 -0.089 0.000 1.027 30 D HN 0.694 nan 8.370 nan 0.000 0.415 31 S N -0.600 114.925 115.700 -0.292 0.000 3.949 31 S HA -0.269 -0.267 4.470 -7.447 0.000 0.626 31 S C 0.334 174.706 174.600 -0.380 0.000 2.168 31 S CA 1.008 58.931 58.200 -0.462 0.000 4.124 31 S CB -0.534 62.117 63.200 -0.914 0.000 0.220 31 S HN 0.578 nan 8.310 nan 0.000 0.750 32 D N -0.023 120.048 120.400 -0.548 0.000 2.992 32 D HA 0.280 0.452 4.640 -7.447 0.000 0.372 32 D C -0.939 175.511 176.300 0.251 0.000 1.374 32 D CA -0.142 53.767 54.000 -0.153 0.000 0.769 32 D CB -0.503 40.255 40.800 -0.070 0.000 1.215 32 D HN 0.586 nan 8.370 nan 0.000 0.473 33 W N 2.012 123.315 121.300 0.006 0.000 2.359 33 W HA 0.440 0.641 4.660 -7.430 0.000 0.344 33 W C -1.517 175.015 176.519 0.021 0.000 1.170 33 W CA -1.355 55.995 57.345 0.008 0.000 1.296 33 W CB 0.919 30.375 29.460 -0.008 0.000 1.197 33 W HN -0.087 nan 8.180 nan 0.000 0.618 34 P HA 0.384 nan 4.420 nan 0.000 0.285 34 P C -1.162 176.250 177.300 0.188 0.000 1.285 34 P CA -0.471 62.749 63.100 0.199 0.000 0.854 34 P CB 1.285 33.062 31.700 0.129 0.000 1.180 35 F N -0.204 119.788 119.950 0.070 0.000 2.456 35 F HA 0.120 0.175 4.527 -7.454 0.000 0.306 35 F C 0.696 176.524 175.800 0.047 0.000 1.278 35 F CA 0.376 58.411 58.000 0.058 0.000 1.264 35 F CB 0.456 39.481 39.000 0.041 0.000 1.253 35 F HN 0.265 nan 8.300 nan 0.000 0.554 36 C N 1.675 121.162 119.300 0.311 0.000 2.376 36 C HA 0.522 0.514 4.460 -7.447 0.000 0.335 36 C C 0.157 175.301 174.990 0.258 0.000 1.229 36 C CA -0.809 58.335 59.018 0.209 0.000 1.867 36 C CB 0.742 28.557 27.740 0.125 0.000 2.319 36 C HN 0.703 nan 8.230 nan 0.000 0.515 37 S N 1.359 117.160 115.700 0.170 0.000 2.654 37 S HA 0.179 0.180 4.470 -7.447 0.000 0.283 37 S C 0.932 175.611 174.600 0.131 0.000 1.180 37 S CA -0.225 58.055 58.200 0.132 0.000 1.021 37 S CB 0.720 63.982 63.200 0.103 0.000 1.018 37 S HN 0.754 nan 8.310 nan 0.000 0.532 38 D N 1.701 122.161 120.400 0.100 0.000 2.149 38 D HA -0.111 0.061 4.640 -7.447 0.000 0.198 38 D C 1.764 178.149 176.300 0.143 0.000 0.990 38 D CA 1.442 55.498 54.000 0.093 0.000 0.839 38 D CB -0.028 40.806 40.800 0.057 0.000 0.948 38 D HN 0.722 nan 8.370 nan 0.000 0.460 39 E N 0.828 121.113 120.200 0.142 0.000 2.023 39 E HA -0.196 -0.314 4.350 -7.447 0.000 0.196 39 E C 1.656 178.395 176.600 0.233 0.000 1.003 39 E CA 1.044 57.556 56.400 0.187 0.000 0.809 39 E CB -0.229 29.572 29.700 0.168 0.000 0.755 39 E HN 0.259 nan 8.360 nan 0.000 0.449 40 D N 0.571 121.097 120.400 0.210 0.000 2.242 40 D HA -0.218 -0.047 4.640 -7.447 0.000 0.190 40 D C 0.495 176.917 176.300 0.204 0.000 1.012 40 D CA 0.737 54.863 54.000 0.210 0.000 0.875 40 D CB -0.670 40.233 40.800 0.170 0.000 0.922 40 D HN 0.309 nan 8.370 nan 0.000 0.448 41 W N 1.303 122.579 121.300 -0.041 0.000 2.480 41 W HA -0.223 -0.025 4.660 -7.438 0.000 0.337 41 W C 0.561 176.901 176.519 -0.297 0.000 1.201 41 W CA 0.339 57.616 57.345 -0.114 0.000 1.309 41 W CB 0.282 29.686 29.460 -0.093 0.000 1.168 41 W HN 0.141 nan 8.180 nan 0.000 0.566 42 N N 2.487 120.585 118.700 -1.002 0.000 2.972 42 N HA -0.282 -0.011 4.740 -7.447 0.000 0.225 42 N C -0.606 174.393 175.510 -0.851 0.000 0.883 42 N CA 2.102 54.522 53.050 -1.050 0.000 1.010 42 N CB -1.671 36.146 38.487 -1.117 0.000 1.052 42 N HN 0.566 nan 8.380 nan 0.000 0.598 43 Y N -0.475 119.729 120.300 -0.159 0.000 2.738 43 Y HA 0.472 5.011 4.550 -0.019 0.000 0.249 43 Y C -0.177 175.680 175.900 -0.072 0.000 1.157 43 Y CA -0.426 57.617 58.100 -0.094 0.000 1.189 43 Y CB 0.676 39.108 38.460 -0.048 0.000 1.262 43 Y HN -0.118 nan 8.280 nan 0.000 0.554 44 K N 0.305 120.690 120.400 -0.024 0.000 2.535 44 K HA 0.420 0.272 4.320 -7.447 0.000 0.310 44 K C -1.743 174.840 176.600 -0.028 0.000 1.178 44 K CA -0.121 56.167 56.287 0.001 0.000 1.052 44 K CB 0.494 33.025 32.500 0.051 0.000 1.364 44 K HN 0.023 nan 8.250 nan 0.000 0.475 45 C N 1.721 120.985 119.300 -0.060 0.000 2.595 45 C HA 0.589 0.581 4.460 -7.447 0.000 0.338 45 C C -1.445 173.569 174.990 0.041 0.000 1.219 45 C CA -1.495 57.490 59.018 -0.055 0.000 1.811 45 C CB 0.415 28.046 27.740 -0.182 0.000 2.313 45 C HN 0.683 nan 8.230 nan 0.000 0.499 46 P HA 0.064 nan 4.420 nan 0.000 0.274 46 P C -0.671 176.661 177.300 0.053 0.000 1.248 46 P CA 0.145 63.300 63.100 0.092 0.000 0.827 46 P CB 0.196 31.964 31.700 0.113 0.000 0.972 47 S N -0.336 115.393 115.700 0.048 0.000 2.410 47 S HA 0.386 0.388 4.470 -7.447 0.000 0.304 47 S C 1.526 176.142 174.600 0.027 0.000 1.095 47 S CA -0.259 57.962 58.200 0.035 0.000 1.089 47 S CB 0.897 64.117 63.200 0.033 0.000 0.968 47 S HN 0.708 nan 8.310 nan 0.000 0.480 48 G N 2.255 111.067 108.800 0.020 0.000 2.783 48 G HA2 -0.371 -0.879 3.960 -7.447 0.000 0.225 48 G HA3 -0.371 -0.879 3.960 -7.447 0.000 0.225 48 G C 1.432 176.341 174.900 0.015 0.000 1.191 48 G CA 1.550 46.660 45.100 0.015 0.000 0.774 48 G HN 0.776 nan 8.290 nan 0.000 0.632 49 C N 0.214 119.522 119.300 0.013 0.000 2.318 49 C HA -0.196 -0.204 4.460 -7.447 0.000 0.272 49 C C 2.838 177.834 174.990 0.009 0.000 1.156 49 C CA 1.633 60.657 59.018 0.009 0.000 1.783 49 C CB -1.233 26.512 27.740 0.008 0.000 2.023 49 C HN 0.689 nan 8.230 nan 0.000 0.437 50 R N 0.791 121.299 120.500 0.012 0.000 2.115 50 R HA -0.172 -0.300 4.340 -7.447 0.000 0.239 50 R C 2.148 178.456 176.300 0.013 0.000 1.133 50 R CA 2.240 58.347 56.100 0.011 0.000 0.935 50 R CB -0.938 29.372 30.300 0.016 0.000 0.853 50 R HN 0.411 nan 8.270 nan 0.000 0.433 51 M N 0.833 120.447 119.600 0.023 0.000 2.308 51 M HA -0.275 -0.264 4.480 -7.447 0.000 0.257 51 M C 2.084 178.395 176.300 0.017 0.000 1.070 51 M CA 2.454 57.770 55.300 0.027 0.000 1.080 51 M CB -1.382 31.239 32.600 0.035 0.000 1.274 51 M HN 0.186 nan 8.290 nan 0.000 0.434 52 K N -0.004 120.405 120.400 0.014 0.000 2.001 52 K HA -0.175 -0.323 4.320 -7.447 0.000 0.223 52 K C 1.924 178.525 176.600 0.002 0.000 1.055 52 K CA 2.624 58.916 56.287 0.009 0.000 0.965 52 K CB -1.452 31.052 32.500 0.007 0.000 0.730 52 K HN 0.408 nan 8.250 nan 0.000 0.449 53 G N 0.600 109.399 108.800 -0.002 0.000 2.656 53 G HA2 -0.316 -0.825 3.960 -7.447 0.000 0.223 53 G HA3 -0.316 -0.825 3.960 -7.447 0.000 0.223 53 G C 1.543 176.431 174.900 -0.019 0.000 1.130 53 G CA 1.883 46.977 45.100 -0.010 0.000 0.758 53 G HN 0.377 nan 8.290 nan 0.000 0.608 54 L N -0.133 121.081 121.223 -0.015 0.000 2.049 54 L HA 0.118 -0.010 4.340 -7.447 0.000 0.203 54 L C 2.840 179.692 176.870 -0.029 0.000 1.074 54 L CA 0.592 55.416 54.840 -0.026 0.000 0.749 54 L CB -0.625 41.429 42.059 -0.009 0.000 0.907 54 L HN 0.119 nan 8.230 nan 0.000 0.439 55 I N 0.565 121.131 120.570 -0.005 0.000 2.145 55 I HA -0.352 -0.651 4.170 -7.447 0.000 0.244 55 I C 2.183 178.296 176.117 -0.007 0.000 1.075 55 I CA 1.459 62.763 61.300 0.007 0.000 1.332 55 I CB -0.558 37.453 38.000 0.019 0.000 1.033 55 I HN 0.336 nan 8.210 nan 0.000 0.410 56 D N 0.502 120.893 120.400 -0.015 0.000 2.075 56 D HA -0.217 -0.046 4.640 -7.447 0.000 0.196 56 D C 1.999 178.267 176.300 -0.053 0.000 0.985 56 D CA 1.330 55.317 54.000 -0.021 0.000 0.834 56 D CB -0.570 40.219 40.800 -0.017 0.000 0.987 56 D HN 0.386 nan 8.370 nan 0.000 0.452 57 E N 0.842 121.001 120.200 -0.069 0.000 2.108 57 E HA -0.234 -0.352 4.350 -7.447 0.000 0.203 57 E C 2.132 178.608 176.600 -0.206 0.000 1.022 57 E CA 1.334 57.669 56.400 -0.109 0.000 0.823 57 E CB -0.204 29.439 29.700 -0.096 0.000 0.744 57 E HN 0.014 nan 8.360 nan 0.000 0.456 58 V N 2.380 122.146 119.914 -0.247 0.000 2.219 58 V HA -0.354 -0.703 4.120 -7.447 0.000 0.248 58 V C 2.632 178.329 176.094 -0.662 0.000 1.053 58 V CA 2.341 64.325 62.300 -0.526 0.000 1.009 58 V CB -0.852 30.809 31.823 -0.271 0.000 0.636 58 V HN 0.492 nan 8.190 nan 0.000 0.445 59 N N -0.430 118.168 118.700 -0.170 0.000 2.037 59 N HA -0.289 -0.017 4.740 -7.447 0.000 0.196 59 N C 2.014 177.540 175.510 0.026 0.000 1.034 59 N CA 2.456 55.546 53.050 0.066 0.000 0.861 59 N CB -0.412 38.120 38.487 0.075 0.000 1.039 59 N HN 0.559 nan 8.380 nan 0.000 0.427 60 Q N 0.934 120.705 119.800 -0.048 0.000 2.029 60 Q HA -0.200 -0.328 4.340 -7.447 0.000 0.209 60 Q C 1.204 177.187 176.000 -0.029 0.000 0.999 60 Q CA 2.212 57.997 55.803 -0.030 0.000 0.857 60 Q CB -0.618 28.090 28.738 -0.049 0.000 0.926 60 Q HN 0.378 nan 8.270 nan 0.000 0.415 61 D N -0.348 119.977 120.400 -0.124 0.000 2.133 61 D HA -0.159 0.013 4.640 -7.447 0.000 0.195 61 D C 1.843 178.184 176.300 0.069 0.000 0.997 61 D CA 1.169 55.113 54.000 -0.093 0.000 0.840 61 D CB -0.627 40.037 40.800 -0.227 0.000 0.947 61 D HN 0.373 nan 8.370 nan 0.000 0.452 62 F N 0.693 120.644 119.950 0.002 0.000 2.269 62 F HA -0.165 -0.107 4.527 -7.449 0.000 0.301 62 F C 2.505 178.306 175.800 0.002 0.000 1.082 62 F CA 1.003 59.005 58.000 0.002 0.000 1.360 62 F CB -0.210 38.792 39.000 0.003 0.000 1.041 62 F HN 0.069 nan 8.300 nan 0.000 0.512 63 T N -1.465 113.197 114.554 0.179 0.000 2.818 63 T HA -0.142 -0.261 4.350 -7.447 0.000 0.246 63 T C 1.598 176.340 174.700 0.070 0.000 1.036 63 T CA 0.915 63.076 62.100 0.101 0.000 1.160 63 T CB -1.039 67.871 68.868 0.070 0.000 0.869 63 T HN 0.254 nan 8.240 nan 0.000 0.419 64 N N 2.266 120.998 118.700 0.052 0.000 2.069 64 N HA -0.256 0.016 4.740 -7.447 0.000 0.196 64 N C 1.897 177.433 175.510 0.044 0.000 1.024 64 N CA 1.706 54.778 53.050 0.036 0.000 0.869 64 N CB -0.639 37.861 38.487 0.022 0.000 1.035 64 N HN 0.422 nan 8.380 nan 0.000 0.434 65 R N -1.143 119.396 120.500 0.065 0.000 2.193 65 R HA 0.042 -0.086 4.340 -7.447 0.000 0.229 65 R C 1.394 177.729 176.300 0.059 0.000 1.110 65 R CA 0.744 56.886 56.100 0.069 0.000 0.988 65 R CB -0.157 30.208 30.300 0.108 0.000 0.871 65 R HN 0.278 nan 8.270 nan 0.000 0.458 66 I N 1.125 121.732 120.570 0.063 0.000 2.277 66 I HA -0.194 -0.492 4.170 -7.447 0.000 0.243 66 I C 1.734 177.868 176.117 0.029 0.000 1.094 66 I CA 1.094 62.419 61.300 0.041 0.000 1.393 66 I CB -1.051 36.975 38.000 0.043 0.000 1.078 66 I HN 0.124 nan 8.210 nan 0.000 0.417 67 N N 1.020 119.739 118.700 0.031 0.000 2.060 67 N HA -0.258 0.014 4.740 -7.447 0.000 0.195 67 N C 1.845 177.367 175.510 0.019 0.000 1.028 67 N CA 1.431 54.495 53.050 0.022 0.000 0.861 67 N CB -0.242 38.258 38.487 0.021 0.000 1.029 67 N HN 0.302 nan 8.380 nan 0.000 0.428 68 K N 1.039 121.452 120.400 0.023 0.000 2.001 68 K HA -0.038 -0.187 4.320 -7.447 0.000 0.214 68 K C 2.218 178.828 176.600 0.016 0.000 1.050 68 K CA 0.927 57.226 56.287 0.019 0.000 0.934 68 K CB -0.361 32.154 32.500 0.024 0.000 0.718 68 K HN 0.098 nan 8.250 nan 0.000 0.443 69 L N 0.688 121.921 121.223 0.017 0.000 1.994 69 L HA -0.240 -0.368 4.340 -7.447 0.000 0.208 69 L C 2.315 179.190 176.870 0.009 0.000 1.071 69 L CA 1.624 56.471 54.840 0.011 0.000 0.745 69 L CB -0.461 41.603 42.059 0.009 0.000 0.892 69 L HN 0.263 nan 8.230 nan 0.000 0.431 70 K N -0.190 120.215 120.400 0.009 0.000 2.044 70 K HA -0.200 -0.348 4.320 -7.447 0.000 0.210 70 K C 1.880 178.484 176.600 0.007 0.000 1.049 70 K CA 1.625 57.917 56.287 0.007 0.000 0.927 70 K CB -0.178 32.327 32.500 0.008 0.000 0.713 70 K HN 0.384 nan 8.250 nan 0.000 0.443 71 N N 0.488 119.193 118.700 0.008 0.000 2.109 71 N HA -0.115 0.157 4.740 -7.447 0.000 0.188 71 N C 1.872 177.386 175.510 0.007 0.000 1.034 71 N CA 1.631 54.685 53.050 0.007 0.000 0.846 71 N CB -0.339 38.153 38.487 0.008 0.000 1.010 71 N HN 0.195 nan 8.380 nan 0.000 0.425 72 S N 0.161 115.866 115.700 0.007 0.000 2.537 72 S HA 0.110 0.112 4.470 -7.447 0.000 0.240 72 S C 0.964 175.567 174.600 0.005 0.000 0.981 72 S CA 0.761 58.964 58.200 0.006 0.000 0.948 72 S CB -0.722 62.483 63.200 0.007 0.000 0.759 72 S HN 0.260 nan 8.310 nan 0.000 0.531 73 L N 0.000 121.226 121.223 0.005 0.000 2.949 73 L HA 0.000 -0.128 4.340 -7.447 0.000 0.249 73 L CA 0.000 54.842 54.840 0.003 0.000 0.813 73 L CB 0.000 42.061 42.059 0.003 0.000 0.961 73 L HN 0.000 nan 8.230 nan 0.000 0.502