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 1erc_1_A DATA FIRST_RESID 1 DATA SEQUENCE DAcEQAAIQc VESAcESLcT EGEDRTGcYM YIYSNcPPYV 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 D HA 0.000 4.631 4.640 -0.014 0.000 0.175 1 D C 0.000 176.288 176.300 -0.020 0.000 2.045 1 D CA 0.000 53.990 54.000 -0.016 0.000 0.868 1 D CB 0.000 40.789 40.800 -0.019 0.000 0.688 2 A N -0.708 122.099 122.820 -0.022 0.000 2.249 2 A HA 0.010 4.439 4.320 -0.029 -0.127 0.157 2 A C 0.640 178.206 177.584 -0.030 0.000 1.879 2 A CA 0.634 52.656 52.037 -0.025 0.000 1.424 2 A CB 0.117 19.106 19.000 -0.019 0.000 1.616 2 A HN 0.128 8.265 8.150 -0.021 0.000 0.377 3 c N 1.341 119.926 118.600 -0.025 0.000 2.359 3 c HA -0.359 4.199 4.570 -0.019 0.000 0.277 3 c C 1.421 175.486 174.090 -0.041 0.000 1.192 3 c CA 2.758 59.072 56.329 -0.023 0.000 1.759 3 c CB -0.607 41.896 42.510 -0.012 0.000 2.038 3 c HN 0.085 8.303 8.230 -0.020 0.000 0.448 4 E N -0.588 119.580 120.200 -0.053 0.000 2.085 4 E HA -0.568 3.724 4.350 -0.096 0.000 0.194 4 E C 1.959 178.491 176.600 -0.114 0.000 0.994 4 E CA 3.139 59.484 56.400 -0.092 0.000 0.801 4 E CB -1.532 28.111 29.700 -0.095 0.000 0.743 4 E HN 0.272 8.607 8.360 -0.042 0.000 0.453 5 Q N -0.673 119.078 119.800 -0.082 0.000 2.197 5 Q HA -0.332 3.956 4.340 -0.086 0.000 0.207 5 Q C 2.154 178.117 176.000 -0.062 0.000 0.984 5 Q CA 2.726 58.486 55.803 -0.072 0.000 0.869 5 Q CB -0.602 28.108 28.738 -0.048 0.000 0.906 5 Q HN 0.183 8.356 8.270 -0.065 0.058 0.426 6 A N -1.533 121.254 122.820 -0.056 0.000 1.883 6 A HA -0.262 4.034 4.320 -0.040 0.000 0.217 6 A C 2.176 179.732 177.584 -0.048 0.000 1.186 6 A CA 2.828 54.835 52.037 -0.050 0.000 0.624 6 A CB -1.202 17.765 19.000 -0.055 0.000 0.822 6 A HN 0.355 8.338 8.150 -0.054 0.134 0.444 7 A N -0.970 121.815 122.820 -0.059 0.000 1.972 7 A HA -0.278 4.066 4.320 0.040 0.000 0.219 7 A C 2.365 179.951 177.584 0.003 0.000 1.169 7 A CA 2.458 54.490 52.037 -0.007 0.000 0.635 7 A CB -0.741 18.252 19.000 -0.012 0.000 0.810 7 A HN -0.214 7.810 8.150 -0.076 0.081 0.446 8 I N -1.811 118.689 120.570 -0.117 0.000 2.248 8 I HA -0.414 3.706 4.170 -0.083 0.000 0.248 8 I C 1.396 177.529 176.117 0.026 0.000 1.107 8 I CA 3.014 64.271 61.300 -0.072 0.000 1.373 8 I CB -0.084 37.858 38.000 -0.098 0.000 1.055 8 I HN -0.203 7.823 8.210 -0.146 0.097 0.418 9 Q N -1.986 117.821 119.800 0.012 0.000 2.436 9 Q HA -0.098 4.254 4.340 0.021 0.000 0.209 9 Q C -0.145 175.881 176.000 0.043 0.000 0.965 9 Q CA 0.140 55.955 55.803 0.020 0.000 0.910 9 Q CB 0.294 29.032 28.738 -0.000 0.000 0.980 9 Q HN -0.370 7.749 8.270 -0.012 0.143 0.491 10 c N -1.049 117.597 118.600 0.078 0.000 4.484 10 c HA -0.316 4.395 4.570 0.150 -0.051 0.308 10 c C -1.634 172.490 174.090 0.056 0.000 1.291 10 c CA 0.396 56.784 56.329 0.099 0.000 2.078 10 c CB -2.396 40.171 42.510 0.094 0.000 1.257 10 c HN -0.311 7.780 8.230 0.093 0.195 0.736 11 V N -1.798 118.128 119.914 0.020 0.000 2.532 11 V HA 0.384 4.512 4.120 0.014 0.000 0.294 11 V C 0.008 176.041 176.094 -0.102 0.000 1.036 11 V CA -2.075 60.216 62.300 -0.014 0.000 0.876 11 V CB 0.825 32.637 31.823 -0.019 0.000 1.012 11 V HN -0.641 7.555 8.190 0.011 0.000 0.432 12 E N 7.410 127.543 120.200 -0.113 0.000 2.070 12 E HA -0.416 3.509 4.350 -0.709 0.000 0.197 12 E C 1.363 177.706 176.600 -0.429 0.000 1.004 12 E CA 4.299 60.465 56.400 -0.389 0.000 0.805 12 E CB -0.656 29.003 29.700 -0.068 0.000 0.744 12 E HN 0.671 9.032 8.360 0.001 0.000 0.451 13 S N -1.809 113.810 115.700 -0.135 0.000 2.419 13 S HA -0.270 4.189 4.470 -0.019 0.000 0.233 13 S C 1.291 175.845 174.600 -0.077 0.000 1.016 13 S CA 3.645 61.810 58.200 -0.058 0.000 0.974 13 S CB -0.806 62.394 63.200 -0.000 0.000 0.786 13 S HN 0.213 8.480 8.310 -0.063 0.005 0.492 14 A N 2.674 125.433 122.820 -0.102 0.000 1.873 14 A HA -0.119 4.175 4.320 -0.044 0.000 0.215 14 A C 1.684 179.212 177.584 -0.092 0.000 1.186 14 A CA 3.161 55.153 52.037 -0.075 0.000 0.616 14 A CB -1.119 17.846 19.000 -0.059 0.000 0.823 14 A HN -0.023 7.871 8.150 -0.124 0.182 0.442 15 c N -0.494 117.997 118.600 -0.181 0.000 2.413 15 c HA -0.262 4.270 4.570 -0.063 0.000 0.276 15 c C 2.377 176.453 174.090 -0.022 0.000 1.248 15 c CA 3.055 59.303 56.329 -0.135 0.000 1.742 15 c CB -2.460 39.882 42.510 -0.280 0.000 2.017 15 c HN -0.248 7.811 8.230 -0.286 0.000 0.481 16 E N 0.341 120.528 120.200 -0.021 0.000 2.038 16 E HA -0.455 4.055 4.350 0.266 0.000 0.195 16 E C 2.266 178.909 176.600 0.071 0.000 1.000 16 E CA 3.269 59.756 56.400 0.146 0.000 0.803 16 E CB 0.091 29.906 29.700 0.191 0.000 0.750 16 E HN -0.031 8.143 8.360 -0.210 0.060 0.448 17 S N -0.497 115.220 115.700 0.029 0.000 2.368 17 S HA -0.216 4.271 4.470 0.027 0.000 0.224 17 S C 2.145 176.754 174.600 0.015 0.000 1.029 17 S CA 3.100 61.312 58.200 0.020 0.000 0.988 17 S CB -0.016 63.189 63.200 0.008 0.000 0.838 17 S HN 0.092 8.299 8.310 0.007 0.107 0.462 18 L N 0.739 121.966 121.223 0.006 0.000 1.982 18 L HA -0.013 4.327 4.340 0.001 0.000 0.206 18 L C 0.558 177.436 176.870 0.013 0.000 1.078 18 L CA 1.333 56.175 54.840 0.003 0.000 0.749 18 L CB 0.235 42.288 42.059 -0.009 0.000 0.894 18 L HN -0.139 8.089 8.230 -0.004 0.000 0.436 19 c N -3.218 115.397 118.600 0.024 0.000 2.536 19 c HA 0.058 4.748 4.570 0.016 -0.111 0.396 19 c C 1.426 175.538 174.090 0.037 0.000 1.279 19 c CA -0.045 56.301 56.329 0.029 0.000 2.148 19 c CB -0.116 42.422 42.510 0.046 0.000 2.584 19 c HN 0.022 8.157 8.230 0.025 0.110 0.579 20 T N 3.808 118.376 114.554 0.024 0.000 2.523 20 T HA -0.229 4.133 4.350 0.020 0.000 0.253 20 T C -0.244 174.470 174.700 0.022 0.000 1.139 20 T CA 3.810 65.921 62.100 0.019 0.000 1.230 20 T CB 0.274 69.147 68.868 0.009 0.000 0.871 20 T HN 0.660 9.289 8.240 0.017 -0.378 0.396 21 E N -3.332 116.875 120.200 0.012 0.000 2.418 21 E HA -0.050 4.302 4.350 0.004 0.000 0.283 21 E C -1.277 175.314 176.600 -0.015 0.000 1.178 21 E CA 0.141 56.540 56.400 -0.002 0.000 0.929 21 E CB 1.108 30.802 29.700 -0.009 0.000 1.177 21 E HN -0.481 7.883 8.360 0.007 0.000 0.429 22 G N 4.810 113.590 108.800 -0.033 0.000 2.341 22 G HA2 -0.305 3.625 3.960 -0.051 0.000 0.278 22 G HA3 -0.305 3.637 3.960 -0.031 0.000 0.278 22 G C -0.683 174.201 174.900 -0.027 0.000 1.111 22 G CA 0.951 46.029 45.100 -0.036 0.000 0.982 22 G HN 0.563 8.824 8.290 -0.048 0.000 0.502 23 E N -2.773 117.411 120.200 -0.026 0.000 3.322 23 E HA -0.192 4.144 4.350 -0.024 0.000 0.128 23 E C -0.615 175.982 176.600 -0.005 0.000 0.670 23 E CA 1.304 57.693 56.400 -0.018 0.000 3.045 23 E CB -0.418 29.274 29.700 -0.013 0.000 1.260 23 E HN -0.092 8.248 8.360 -0.034 0.000 0.766 24 D N 0.059 120.461 120.400 0.002 0.000 2.087 24 D HA -0.252 4.393 4.640 0.007 0.000 0.192 24 D C 2.028 178.348 176.300 0.033 0.000 0.993 24 D CA 3.493 57.500 54.000 0.012 0.000 0.828 24 D CB -0.028 40.779 40.800 0.012 0.000 0.968 24 D HN 0.416 8.785 8.370 -0.002 0.000 0.448 25 R N -2.389 118.140 120.500 0.050 0.000 2.082 25 R HA -0.310 4.123 4.340 0.156 0.000 0.234 25 R C 1.899 178.260 176.300 0.102 0.000 1.136 25 R CA 4.202 60.375 56.100 0.121 0.000 0.935 25 R CB -0.776 29.600 30.300 0.128 0.000 0.842 25 R HN 0.013 8.302 8.270 0.031 0.000 0.430 26 T N 0.979 115.538 114.554 0.010 0.000 2.620 26 T HA -0.386 3.907 4.350 -0.094 0.000 0.267 26 T C 2.029 176.733 174.700 0.007 0.000 1.044 26 T CA 4.483 66.560 62.100 -0.037 0.000 1.161 26 T CB -0.930 67.898 68.868 -0.066 0.000 0.862 26 T HN -0.112 8.081 8.240 -0.016 0.038 0.438 27 G N 0.126 108.938 108.800 0.020 0.000 2.440 27 G HA2 -0.323 3.656 3.960 0.030 0.000 0.218 27 G HA3 -0.323 3.651 3.960 0.023 0.000 0.218 27 G C 0.821 175.762 174.900 0.069 0.000 1.154 27 G CA 1.939 47.059 45.100 0.034 0.000 0.767 27 G HN 0.290 8.588 8.290 0.013 0.000 0.552 28 c N 3.283 121.924 118.600 0.069 0.000 2.436 28 c HA -0.351 4.240 4.570 0.035 0.000 0.277 28 c C 1.367 175.540 174.090 0.139 0.000 1.241 28 c CA 2.942 59.314 56.329 0.070 0.000 1.721 28 c CB -1.934 40.598 42.510 0.036 0.000 2.043 28 c HN -0.449 7.805 8.230 0.062 0.013 0.472 29 Y N 0.231 120.528 120.300 -0.006 0.000 2.163 29 Y HA -0.338 4.222 4.550 0.016 0.000 0.288 29 Y C 2.293 178.147 175.900 -0.077 0.000 1.136 29 Y CA 3.429 61.503 58.100 -0.043 0.000 1.147 29 Y CB 0.127 38.516 38.460 -0.118 0.000 0.987 29 Y HN 0.422 8.732 8.280 0.238 0.113 0.509 30 M N -2.737 116.896 119.600 0.054 0.000 2.144 30 M HA -0.574 3.779 4.480 -0.211 0.000 0.260 30 M C 1.816 178.197 176.300 0.134 0.000 1.067 30 M CA 4.242 59.529 55.300 -0.021 0.000 1.095 30 M CB -0.202 32.377 32.600 -0.035 0.000 1.365 30 M HN 0.371 8.586 8.290 0.055 0.109 0.406 31 Y N -0.425 119.907 120.300 0.054 0.000 2.049 31 Y HA -0.435 4.156 4.550 0.069 0.000 0.277 31 Y C 2.329 178.292 175.900 0.105 0.000 1.143 31 Y CA 3.745 61.885 58.100 0.067 0.000 1.115 31 Y CB -0.128 38.356 38.460 0.039 0.000 0.975 31 Y HN -0.770 7.538 8.280 0.266 0.132 0.487 32 I N -0.461 120.256 120.570 0.244 0.000 2.151 32 I HA -0.640 3.602 4.170 0.120 0.000 0.243 32 I C 2.040 178.271 176.117 0.190 0.000 1.080 32 I CA 4.352 65.755 61.300 0.171 0.000 1.339 32 I CB -0.216 37.882 38.000 0.162 0.000 1.039 32 I HN -0.586 7.833 8.210 0.349 0.000 0.409 33 Y N -0.997 119.297 120.300 -0.009 0.000 2.569 33 Y HA -0.321 3.910 4.550 -0.531 0.000 0.293 33 Y C 0.664 176.530 175.900 -0.057 0.000 1.144 33 Y CA 2.699 60.684 58.100 -0.191 0.000 1.321 33 Y CB 0.435 38.790 38.460 -0.174 0.000 0.982 33 Y HN 0.440 8.870 8.280 0.262 0.008 0.558 34 S N -3.191 112.597 115.700 0.147 0.000 2.733 34 S HA 0.184 4.845 4.470 0.073 -0.148 0.247 34 S C -0.645 173.909 174.600 -0.077 0.000 1.043 34 S CA 0.395 58.624 58.200 0.049 0.000 1.066 34 S CB 1.899 65.130 63.200 0.053 0.000 1.045 34 S HN -0.223 7.963 8.310 0.087 0.176 0.586 35 N N -0.242 118.357 118.700 -0.169 0.000 2.672 35 N HA 0.039 4.646 4.740 -0.222 0.000 0.229 35 N C -0.772 174.678 175.510 -0.101 0.000 1.043 35 N CA 1.062 53.943 53.050 -0.282 0.000 0.932 35 N CB 2.972 40.969 38.487 -0.817 0.000 1.500 35 N HN -0.423 7.749 8.380 -0.114 0.141 0.445 36 c N 3.601 122.197 118.600 -0.007 0.000 2.652 36 c HA 0.432 5.012 4.570 0.017 0.000 0.412 36 c C -1.649 172.454 174.090 0.023 0.000 1.294 36 c CA -1.304 55.056 56.329 0.050 0.000 2.127 36 c CB 0.185 42.773 42.510 0.129 0.000 2.691 36 c HN 0.268 8.381 8.230 0.018 0.128 0.615 37 P HA 0.106 4.468 4.420 -0.198 -0.061 0.272 37 P C -2.027 175.058 177.300 -0.357 0.000 1.230 37 P CA -1.411 61.581 63.100 -0.181 0.000 0.788 37 P CB -0.246 31.378 31.700 -0.126 0.000 0.949 38 P HA 0.152 4.377 4.420 -0.325 0.000 0.244 38 P C -1.570 175.334 177.300 -0.660 0.000 1.632 38 P CA 0.117 62.876 63.100 -0.568 0.000 0.944 38 P CB -0.142 31.274 31.700 -0.474 0.000 1.569 39 Y N -1.955 118.301 120.300 -0.074 0.000 2.488 39 Y HA 0.017 4.483 4.550 -0.140 0.000 0.262 39 Y C 0.406 176.252 175.900 -0.091 0.000 1.108 39 Y CA 0.550 58.580 58.100 -0.116 0.000 1.299 39 Y CB 0.588 38.953 38.460 -0.158 0.000 1.231 39 Y HN -0.128 7.688 8.280 -0.453 0.192 0.507 40 V N 0.000 119.959 119.914 0.075 0.000 2.409 40 V HA 0.000 4.224 4.120 -0.011 -0.110 0.244 40 V CA 0.000 62.304 62.300 0.007 0.000 1.235 40 V CB 0.000 31.808 31.823 -0.025 0.000 1.184 40 V HN 0.000 8.197 8.190 0.143 0.078 0.556