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 3e1c_1_K DATA FIRST_RESID 19 DATA SEQUENCE EIDYKDIATL KNYITESGKI VPSRITGTRA KYQRQLARAI KRARYLSLLP DATA SEQUENCE YTDRH 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 19 E HA 0.000 nan 4.350 nan 0.000 0.291 19 E C 0.000 176.545 176.600 -0.091 0.000 1.382 19 E CA 0.000 56.362 56.400 -0.063 0.000 0.976 19 E CB 0.000 29.617 29.700 -0.139 0.000 0.812 20 I N 1.922 122.461 120.570 -0.050 0.000 2.361 20 I HA -0.136 4.034 4.170 0.000 0.000 0.251 20 I C 0.394 176.463 176.117 -0.080 0.000 1.133 20 I CA 1.561 62.828 61.300 -0.056 0.000 1.413 20 I CB -0.225 37.762 38.000 -0.022 0.000 1.073 20 I HN 0.218 nan 8.210 nan 0.000 0.424 21 D N -3.455 116.908 120.400 -0.061 0.000 2.579 21 D HA 0.159 4.799 4.640 0.000 0.000 0.257 21 D C 0.314 176.623 176.300 0.015 0.000 1.176 21 D CA -0.704 53.260 54.000 -0.061 0.000 0.914 21 D CB 0.327 41.144 40.800 0.028 0.000 1.431 21 D HN -0.072 nan 8.370 nan 0.000 0.454 22 Y N -0.098 120.209 120.300 0.012 0.000 2.315 22 Y HA -0.087 4.463 4.550 0.000 0.000 0.288 22 Y C 2.129 178.041 175.900 0.019 0.000 1.154 22 Y CA 0.933 59.042 58.100 0.016 0.000 1.229 22 Y CB -0.235 38.237 38.460 0.020 0.000 0.980 22 Y HN 0.268 nan 8.280 nan 0.000 0.540 23 K N 0.087 120.597 120.400 0.183 0.000 2.025 23 K HA -0.181 4.139 4.320 0.000 0.000 0.207 23 K C 1.288 177.942 176.600 0.090 0.000 1.049 23 K CA 1.948 58.303 56.287 0.112 0.000 0.933 23 K CB -0.241 32.311 32.500 0.086 0.000 0.714 23 K HN 0.277 nan 8.250 nan 0.000 0.438 24 D N 0.766 121.216 120.400 0.084 0.000 2.234 24 D HA -0.094 4.546 4.640 0.000 0.000 0.205 24 D C 1.612 177.960 176.300 0.081 0.000 0.962 24 D CA 0.382 54.430 54.000 0.080 0.000 0.855 24 D CB 0.074 40.922 40.800 0.081 0.000 0.951 24 D HN 0.157 nan 8.370 nan 0.000 0.500 25 I N 0.027 120.642 120.570 0.075 0.000 2.614 25 I HA -0.066 4.104 4.170 0.000 0.000 0.258 25 I C 1.737 177.907 176.117 0.089 0.000 1.189 25 I CA 1.121 62.463 61.300 0.071 0.000 1.462 25 I CB -0.825 37.202 38.000 0.046 0.000 1.092 25 I HN -0.096 nan 8.210 nan 0.000 0.442 26 A N 1.393 124.268 122.820 0.092 0.000 2.015 26 A HA -0.158 4.162 4.320 0.000 0.000 0.219 26 A C 2.256 179.881 177.584 0.068 0.000 1.163 26 A CA 2.015 54.097 52.037 0.075 0.000 0.646 26 A CB -1.290 17.749 19.000 0.065 0.000 0.806 26 A HN 0.673 nan 8.150 nan 0.000 0.448 27 T N -3.102 111.497 114.554 0.076 0.000 3.118 27 T HA 0.226 4.576 4.350 0.000 0.000 0.260 27 T C 1.020 175.784 174.700 0.107 0.000 1.139 27 T CA 0.736 62.884 62.100 0.080 0.000 1.085 27 T CB -0.188 68.728 68.868 0.079 0.000 0.934 27 T HN 0.258 nan 8.240 nan 0.000 0.518 28 L N -0.141 121.159 121.223 0.129 0.000 3.014 28 L HA 0.399 4.739 4.340 0.000 0.000 0.263 28 L C 1.559 178.550 176.870 0.201 0.000 1.207 28 L CA -0.243 54.722 54.840 0.210 0.000 1.017 28 L CB 0.207 42.382 42.059 0.195 0.000 1.360 28 L HN 0.128 nan 8.230 nan 0.000 0.560 29 K N 0.735 121.204 120.400 0.114 0.000 2.585 29 K HA -0.103 4.217 4.320 0.000 0.000 0.194 29 K C 1.514 178.136 176.600 0.036 0.000 1.037 29 K CA 0.880 57.212 56.287 0.076 0.000 0.964 29 K CB -0.102 32.429 32.500 0.052 0.000 0.787 29 K HN 0.474 nan 8.250 nan 0.000 0.488 30 N N -0.091 118.605 118.700 -0.007 0.000 2.409 30 N HA -0.166 4.574 4.740 0.000 0.000 0.179 30 N C 0.742 176.085 175.510 -0.279 0.000 1.032 30 N CA 0.917 53.877 53.050 -0.149 0.000 0.898 30 N CB -0.343 38.019 38.487 -0.209 0.000 0.971 30 N HN 0.281 nan 8.380 nan 0.000 0.441 31 Y N 1.156 121.471 120.300 0.025 0.000 2.473 31 Y HA 0.312 4.863 4.550 0.000 0.000 0.329 31 Y C 0.422 176.333 175.900 0.017 0.000 1.207 31 Y CA -0.036 58.078 58.100 0.023 0.000 1.266 31 Y CB -0.234 38.241 38.460 0.025 0.000 1.091 31 Y HN -0.038 nan 8.280 nan 0.000 0.501 32 I N -0.420 120.181 120.570 0.051 0.000 2.406 32 I HA 0.155 4.325 4.170 0.000 0.000 0.290 32 I C 0.491 176.614 176.117 0.011 0.000 0.999 32 I CA -0.787 60.539 61.300 0.044 0.000 1.124 32 I CB 1.687 39.712 38.000 0.042 0.000 1.289 32 I HN -0.130 nan 8.210 nan 0.000 0.441 33 T N 2.817 117.384 114.554 0.021 0.000 2.898 33 T HA 0.043 4.393 4.350 0.000 0.000 0.301 33 T C 1.294 175.997 174.700 0.005 0.000 1.049 33 T CA -0.240 61.865 62.100 0.010 0.000 1.095 33 T CB 0.832 69.710 68.868 0.018 0.000 0.976 33 T HN 0.801 nan 8.240 nan 0.000 0.539 34 E N 1.850 122.049 120.200 -0.002 0.000 2.273 34 E HA -0.089 4.261 4.350 0.000 0.000 0.198 34 E C 1.743 178.345 176.600 0.003 0.000 1.002 34 E CA 1.541 57.939 56.400 -0.002 0.000 0.828 34 E CB -0.393 29.303 29.700 -0.006 0.000 0.747 34 E HN 0.382 nan 8.360 nan 0.000 0.491 35 S N -0.545 115.160 115.700 0.009 0.000 2.720 35 S HA 0.223 4.693 4.470 0.000 0.000 0.222 35 S C 1.382 175.997 174.600 0.026 0.000 0.958 35 S CA 0.572 58.782 58.200 0.015 0.000 0.943 35 S CB -0.891 62.318 63.200 0.016 0.000 0.779 35 S HN 0.709 nan 8.310 nan 0.000 0.526 36 G N 0.725 109.541 108.800 0.027 0.000 2.162 36 G HA2 -0.255 3.705 3.960 0.000 0.000 0.260 36 G HA3 -0.255 3.705 3.960 0.000 0.000 0.260 36 G C 0.118 175.052 174.900 0.057 0.000 0.976 36 G CA 0.734 45.860 45.100 0.043 0.000 0.655 36 G HN 0.560 nan 8.290 nan 0.000 0.533 37 K N -0.789 119.639 120.400 0.046 0.000 2.279 37 K HA 0.696 5.016 4.320 0.000 0.000 0.238 37 K C 0.334 176.963 176.600 0.048 0.000 1.084 37 K CA -1.237 55.078 56.287 0.047 0.000 0.885 37 K CB 0.926 33.447 32.500 0.036 0.000 1.319 37 K HN -0.003 nan 8.250 nan 0.000 0.494 38 I N 2.416 123.012 120.570 0.044 0.000 2.347 38 I HA 0.072 4.242 4.170 0.000 0.000 0.294 38 I C 0.544 176.698 176.117 0.061 0.000 1.090 38 I CA -0.233 61.100 61.300 0.056 0.000 1.314 38 I CB 0.035 38.057 38.000 0.036 0.000 1.423 38 I HN 0.285 nan 8.210 nan 0.000 0.503 39 V N 9.756 129.724 119.914 0.091 0.000 2.928 39 V HA 0.038 4.158 4.120 0.000 0.000 0.307 39 V C -1.598 174.545 176.094 0.081 0.000 1.105 39 V CA -0.661 61.693 62.300 0.089 0.000 1.223 39 V CB 0.386 32.278 31.823 0.115 0.000 0.930 39 V HN 0.653 nan 8.190 nan 0.000 0.499 40 P HA 0.163 nan 4.420 nan 0.000 0.271 40 P C 0.395 177.739 177.300 0.072 0.000 1.226 40 P CA 0.181 63.312 63.100 0.051 0.000 0.765 40 P CB 0.970 32.692 31.700 0.036 0.000 0.835 41 S N 2.713 118.452 115.700 0.064 0.000 2.537 41 S HA -0.120 4.350 4.470 0.000 0.000 0.240 41 S C 1.561 176.208 174.600 0.078 0.000 0.981 41 S CA 0.544 58.792 58.200 0.080 0.000 0.948 41 S CB -0.446 62.782 63.200 0.046 0.000 0.759 41 S HN 0.345 nan 8.310 nan 0.000 0.531 42 R N 1.126 121.661 120.500 0.058 0.000 2.198 42 R HA -0.214 4.126 4.340 0.000 0.000 0.258 42 R C 2.148 178.481 176.300 0.054 0.000 1.173 42 R CA 2.031 58.159 56.100 0.047 0.000 0.991 42 R CB -1.217 29.104 30.300 0.036 0.000 0.879 42 R HN 0.690 nan 8.270 nan 0.000 0.460 43 I N -1.080 119.532 120.570 0.071 0.000 2.315 43 I HA -0.236 3.934 4.170 0.000 0.000 0.251 43 I C 1.723 177.892 176.117 0.087 0.000 1.125 43 I CA 2.183 63.529 61.300 0.077 0.000 1.392 43 I CB -0.524 37.531 38.000 0.092 0.000 1.065 43 I HN 0.205 nan 8.210 nan 0.000 0.424 44 T N -3.571 111.045 114.554 0.104 0.000 3.191 44 T HA 0.356 4.706 4.350 0.000 0.000 0.285 44 T C 1.118 175.859 174.700 0.068 0.000 0.887 44 T CA 0.171 62.331 62.100 0.100 0.000 0.881 44 T CB -0.190 68.779 68.868 0.169 0.000 1.217 44 T HN 0.798 nan 8.240 nan 0.000 0.591 45 G N 3.632 112.468 108.800 0.060 0.000 2.220 45 G HA2 -0.130 3.830 3.960 0.000 0.000 0.248 45 G HA3 -0.130 3.830 3.960 0.000 0.000 0.248 45 G C 0.093 175.017 174.900 0.039 0.000 0.791 45 G CA 0.341 45.466 45.100 0.042 0.000 1.197 45 G HN 1.251 nan 8.290 nan 0.000 0.336 46 T N -0.327 114.255 114.554 0.046 0.000 2.919 46 T HA 0.415 4.766 4.350 0.000 0.000 0.302 46 T C 0.864 175.608 174.700 0.073 0.000 1.031 46 T CA -0.368 61.779 62.100 0.079 0.000 1.127 46 T CB 1.434 70.365 68.868 0.104 0.000 0.952 46 T HN 0.835 nan 8.240 nan 0.000 0.540 47 R N 1.956 122.510 120.500 0.089 0.000 2.504 47 R HA 0.231 4.571 4.340 0.000 0.000 0.291 47 R C 1.505 177.852 176.300 0.077 0.000 0.974 47 R CA 0.310 56.452 56.100 0.071 0.000 1.077 47 R CB -0.125 30.209 30.300 0.056 0.000 0.926 47 R HN 0.891 nan 8.270 nan 0.000 0.407 48 A N 5.492 128.336 122.820 0.040 0.000 1.908 48 A HA -0.191 4.129 4.320 0.000 0.000 0.218 48 A C 1.740 179.335 177.584 0.018 0.000 1.181 48 A CA 1.243 53.292 52.037 0.020 0.000 0.627 48 A CB -0.299 18.708 19.000 0.011 0.000 0.818 48 A HN 0.784 nan 8.150 nan 0.000 0.445 49 K N -1.013 119.407 120.400 0.033 0.000 1.987 49 K HA -0.205 4.115 4.320 0.000 0.000 0.216 49 K C 1.904 178.539 176.600 0.058 0.000 1.051 49 K CA 2.031 58.340 56.287 0.037 0.000 0.942 49 K CB -1.055 31.469 32.500 0.041 0.000 0.722 49 K HN 0.664 nan 8.250 nan 0.000 0.444 50 Y N 2.009 122.287 120.300 -0.036 0.000 2.207 50 Y HA -0.245 4.305 4.550 0.000 0.000 0.287 50 Y C 2.569 178.434 175.900 -0.059 0.000 1.156 50 Y CA 1.945 60.017 58.100 -0.047 0.000 1.182 50 Y CB -0.302 38.127 38.460 -0.051 0.000 0.979 50 Y HN 0.238 nan 8.280 nan 0.000 0.521 51 Q N -0.160 119.578 119.800 -0.103 0.000 2.061 51 Q HA -0.213 4.127 4.340 0.000 0.000 0.204 51 Q C 2.303 178.196 176.000 -0.177 0.000 0.984 51 Q CA 1.668 57.363 55.803 -0.179 0.000 0.846 51 Q CB -0.068 28.634 28.738 -0.062 0.000 0.902 51 Q HN 0.373 nan 8.270 nan 0.000 0.421 52 R N 0.072 120.508 120.500 -0.107 0.000 2.148 52 R HA -0.082 4.258 4.340 0.000 0.000 0.223 52 R C 2.148 178.388 176.300 -0.101 0.000 1.088 52 R CA 1.017 57.067 56.100 -0.084 0.000 0.985 52 R CB -0.180 30.092 30.300 -0.047 0.000 0.880 52 R HN 0.472 nan 8.270 nan 0.000 0.451 53 Q N 0.417 120.144 119.800 -0.123 0.000 2.030 53 Q HA -0.162 4.178 4.340 0.000 0.000 0.204 53 Q C 2.106 178.007 176.000 -0.166 0.000 0.986 53 Q CA 1.339 57.066 55.803 -0.127 0.000 0.843 53 Q CB -0.250 28.424 28.738 -0.108 0.000 0.904 53 Q HN 0.098 nan 8.270 nan 0.000 0.420 54 L N 0.650 121.725 121.223 -0.247 0.000 2.131 54 L HA -0.128 4.212 4.340 0.000 0.000 0.210 54 L C 2.125 178.903 176.870 -0.153 0.000 1.092 54 L CA 1.808 56.508 54.840 -0.234 0.000 0.759 54 L CB -0.666 41.178 42.059 -0.359 0.000 0.903 54 L HN 0.166 nan 8.230 nan 0.000 0.435 55 A N 0.354 123.096 122.820 -0.131 0.000 1.986 55 A HA -0.261 4.059 4.320 0.000 0.000 0.220 55 A C 2.353 179.893 177.584 -0.074 0.000 1.171 55 A CA 2.037 54.021 52.037 -0.088 0.000 0.640 55 A CB -0.599 18.355 19.000 -0.076 0.000 0.811 55 A HN 0.697 nan 8.150 nan 0.000 0.451 56 R N -1.152 119.295 120.500 -0.088 0.000 2.090 56 R HA 0.355 4.695 4.340 0.000 0.000 0.219 56 R C 2.247 178.477 176.300 -0.117 0.000 1.100 56 R CA 1.042 57.092 56.100 -0.085 0.000 0.991 56 R CB -0.679 29.575 30.300 -0.077 0.000 0.893 56 R HN 0.223 nan 8.270 nan 0.000 0.443 57 A N 1.962 124.689 122.820 -0.154 0.000 1.940 57 A HA -0.089 4.231 4.320 0.000 0.000 0.219 57 A C 2.217 179.710 177.584 -0.151 0.000 1.176 57 A CA 1.294 53.202 52.037 -0.215 0.000 0.631 57 A CB -0.581 18.310 19.000 -0.182 0.000 0.814 57 A HN 0.317 nan 8.150 nan 0.000 0.446 58 I N -0.664 119.854 120.570 -0.087 0.000 2.127 58 I HA -0.312 3.858 4.170 0.000 0.000 0.241 58 I C 2.532 178.637 176.117 -0.020 0.000 1.075 58 I CA 2.035 63.312 61.300 -0.038 0.000 1.334 58 I CB -0.288 37.690 38.000 -0.036 0.000 1.040 58 I HN 0.402 nan 8.210 nan 0.000 0.405 59 K N 1.454 121.844 120.400 -0.017 0.000 2.000 59 K HA -0.276 4.044 4.320 0.000 0.000 0.218 59 K C 2.354 179.029 176.600 0.126 0.000 1.053 59 K CA 2.364 58.685 56.287 0.057 0.000 0.946 59 K CB -0.271 32.260 32.500 0.052 0.000 0.723 59 K HN 0.289 nan 8.250 nan 0.000 0.446 60 R N 0.141 120.661 120.500 0.034 0.000 2.117 60 R HA -0.134 4.206 4.340 0.000 0.000 0.243 60 R C 2.089 178.497 176.300 0.180 0.000 1.143 60 R CA 1.547 57.680 56.100 0.056 0.000 0.968 60 R CB -0.635 29.576 30.300 -0.149 0.000 0.863 60 R HN 0.247 nan 8.270 nan 0.000 0.444 61 A N 1.352 124.255 122.820 0.137 0.000 1.929 61 A HA -0.037 4.283 4.320 0.000 0.000 0.216 61 A C 2.251 179.943 177.584 0.180 0.000 1.176 61 A CA 0.956 53.149 52.037 0.260 0.000 0.628 61 A CB -0.392 18.741 19.000 0.222 0.000 0.816 61 A HN 0.340 nan 8.150 nan 0.000 0.444 62 R N -1.759 118.795 120.500 0.090 0.000 2.080 62 R HA -0.163 4.177 4.340 0.000 0.000 0.236 62 R C 1.965 178.230 176.300 -0.057 0.000 1.137 62 R CA 2.130 58.215 56.100 -0.025 0.000 0.943 62 R CB -0.435 29.711 30.300 -0.256 0.000 0.846 62 R HN 0.694 nan 8.270 nan 0.000 0.431 63 Y N -0.159 120.172 120.300 0.051 0.000 2.337 63 Y HA -0.108 4.442 4.550 0.000 0.000 0.293 63 Y C 2.011 177.961 175.900 0.085 0.000 1.123 63 Y CA 0.446 58.566 58.100 0.033 0.000 1.201 63 Y CB 0.048 38.509 38.460 0.001 0.000 1.011 63 Y HN -0.020 nan 8.280 nan 0.000 0.545 64 L N -0.217 121.156 121.223 0.249 0.000 2.141 64 L HA -0.172 4.168 4.340 0.000 0.000 0.209 64 L C 1.455 178.411 176.870 0.143 0.000 1.094 64 L CA 1.705 56.652 54.840 0.177 0.000 0.763 64 L CB -0.758 41.403 42.059 0.169 0.000 0.908 64 L HN 0.375 nan 8.230 nan 0.000 0.437 65 S N -3.573 112.225 115.700 0.163 0.000 3.362 65 S HA -0.163 4.307 4.470 0.000 0.000 0.278 65 S C 0.797 175.444 174.600 0.078 0.000 1.288 65 S CA 0.670 58.952 58.200 0.137 0.000 0.850 65 S CB -2.399 60.857 63.200 0.094 0.000 1.062 65 S HN 0.283 nan 8.310 nan 0.000 0.671 66 L N -0.393 120.888 121.223 0.097 0.000 2.291 66 L HA 0.304 4.645 4.340 0.000 0.000 0.214 66 L C 1.303 178.220 176.870 0.079 0.000 1.120 66 L CA 1.075 55.955 54.840 0.067 0.000 0.799 66 L CB -0.082 42.004 42.059 0.044 0.000 0.925 66 L HN 0.586 nan 8.230 nan 0.000 0.446 67 L N 2.950 124.238 121.223 0.108 0.000 2.288 67 L HA 0.335 4.675 4.340 0.000 0.000 0.283 67 L C -2.190 174.726 176.870 0.077 0.000 1.072 67 L CA -1.764 53.131 54.840 0.092 0.000 0.862 67 L CB 0.390 42.515 42.059 0.109 0.000 1.245 67 L HN -0.213 nan 8.230 nan 0.000 0.432 68 P HA 0.037 nan 4.420 nan 0.000 0.268 68 P C -0.930 176.282 177.300 -0.146 0.000 1.485 68 P CA -0.259 62.758 63.100 -0.138 0.000 1.102 68 P CB -0.528 31.098 31.700 -0.124 0.000 1.501 69 Y N 1.565 121.879 120.300 0.024 0.000 2.863 69 Y HA 0.109 4.659 4.550 0.000 0.000 0.359 69 Y C 1.045 177.053 175.900 0.181 0.000 1.312 69 Y CA -0.262 57.863 58.100 0.042 0.000 1.650 69 Y CB -1.282 37.140 38.460 -0.063 0.000 1.201 69 Y HN 0.467 nan 8.280 nan 0.000 0.531 70 T N 2.000 116.660 114.554 0.176 0.000 0.541 70 T HA -0.310 4.040 4.350 0.000 0.000 0.774 70 T C 0.957 175.655 174.700 -0.004 0.000 0.992 70 T CA 1.039 63.202 62.100 0.105 0.000 4.077 70 T CB -0.246 68.709 68.868 0.144 0.000 2.303 70 T HN 1.124 nan 8.240 nan 0.000 0.398 71 D N 2.490 122.858 120.400 -0.052 0.000 2.286 71 D HA -0.287 4.353 4.640 0.000 0.000 0.197 71 D C 1.978 178.196 176.300 -0.138 0.000 1.015 71 D CA 2.428 56.378 54.000 -0.084 0.000 0.871 71 D CB -0.441 40.320 40.800 -0.066 0.000 1.044 71 D HN 0.774 nan 8.370 nan 0.000 0.459 72 R N 1.561 121.921 120.500 -0.233 0.000 2.211 72 R HA -0.136 4.204 4.340 0.000 0.000 0.240 72 R C 0.086 176.249 176.300 -0.228 0.000 1.144 72 R CA 1.719 57.660 56.100 -0.266 0.000 0.992 72 R CB -1.384 28.728 30.300 -0.313 0.000 0.869 72 R HN 0.717 nan 8.270 nan 0.000 0.462 73 H N 0.000 118.956 119.070 -0.190 0.000 2.539 73 H HA 0.000 4.556 4.556 0.000 0.000 0.296 73 H CA 0.000 55.815 56.048 -0.389 0.000 1.023 73 H CB 0.000 29.526 29.762 -0.394 0.000 1.292 73 H HN 0.000 nan 8.280 nan 0.000 0.496