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 3ag4_1_L DATA FIRST_RESID 2 DATA SEQUENCE HYEEGPGKNI PFSVENKWRL LAMMTLFFGS GFAAPFFIVR HQLLKK 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 H HA 0.000 nan 4.556 nan 0.000 0.296 2 H C 0.000 175.245 175.328 -0.137 0.000 0.993 2 H CA 0.000 55.830 56.048 -0.363 0.000 1.023 2 H CB 0.000 29.605 29.762 -0.262 0.000 1.292 3 Y N 0.816 120.732 120.300 -0.640 0.000 2.403 3 Y HA 0.190 4.740 4.550 0.000 0.000 0.323 3 Y C 0.936 176.737 175.900 -0.164 0.000 1.226 3 Y CA -0.710 57.165 58.100 -0.375 0.000 1.235 3 Y CB 0.536 38.702 38.460 -0.491 0.000 1.248 3 Y HN 0.359 nan 8.280 nan 0.000 0.489 4 E N 1.591 121.834 120.200 0.072 0.000 2.413 4 E HA 0.036 4.386 4.350 0.000 0.000 0.263 4 E C -0.712 175.904 176.600 0.026 0.000 1.015 4 E CA 0.220 56.638 56.400 0.030 0.000 0.916 4 E CB 0.548 30.242 29.700 -0.010 0.000 0.947 4 E HN 0.618 nan 8.360 nan 0.000 0.440 5 E N -0.367 119.851 120.200 0.029 0.000 2.312 5 E HA 0.615 4.965 4.350 0.000 0.000 0.267 5 E C -0.265 176.336 176.600 0.002 0.000 0.894 5 E CA -0.695 55.724 56.400 0.031 0.000 0.773 5 E CB 2.109 31.852 29.700 0.070 0.000 1.241 5 E HN 0.620 nan 8.360 nan 0.000 0.432 6 G N 1.796 110.591 108.800 -0.008 0.000 2.541 6 G HA2 -0.120 3.840 3.960 0.000 0.000 0.686 6 G HA3 -0.120 3.840 3.960 0.000 0.000 0.686 6 G C -2.907 171.969 174.900 -0.039 0.000 1.286 6 G CA -1.353 43.737 45.100 -0.017 0.000 0.894 6 G HN 0.364 nan 8.290 nan 0.000 0.575 7 P HA 0.336 nan 4.420 nan 0.000 0.260 7 P C 1.156 178.413 177.300 -0.072 0.000 1.172 7 P CA 2.270 65.341 63.100 -0.049 0.000 0.760 7 P CB 0.461 32.140 31.700 -0.035 0.000 0.773 8 G N 2.782 111.517 108.800 -0.109 0.000 2.179 8 G HA2 -0.252 3.708 3.960 0.000 0.000 0.260 8 G HA3 -0.252 3.708 3.960 0.000 0.000 0.260 8 G C 0.968 175.760 174.900 -0.180 0.000 0.977 8 G CA 0.068 45.077 45.100 -0.152 0.000 0.641 8 G HN 0.497 nan 8.290 nan 0.000 0.533 9 K N 0.224 120.535 120.400 -0.149 0.000 2.450 9 K HA 0.131 4.451 4.320 0.000 0.000 0.206 9 K C 1.259 177.767 176.600 -0.153 0.000 1.148 9 K CA 0.634 56.838 56.287 -0.138 0.000 1.014 9 K CB 0.099 32.552 32.500 -0.079 0.000 0.966 9 K HN 0.581 nan 8.250 nan 0.000 0.566 10 N N 1.942 120.552 118.700 -0.150 0.000 2.389 10 N HA 0.058 4.798 4.740 0.000 0.000 0.237 10 N C 0.135 175.533 175.510 -0.186 0.000 1.148 10 N CA -0.178 52.789 53.050 -0.140 0.000 0.854 10 N CB -0.537 37.901 38.487 -0.083 0.000 1.115 10 N HN 0.226 nan 8.380 nan 0.000 0.492 11 I N -4.598 115.802 120.570 -0.284 0.000 2.865 11 I HA 0.479 4.649 4.170 0.000 0.000 0.302 11 I C -2.097 173.806 176.117 -0.356 0.000 1.140 11 I CA -2.181 58.886 61.300 -0.388 0.000 1.021 11 I CB 2.210 39.726 38.000 -0.806 0.000 1.233 11 I HN -0.356 nan 8.210 nan 0.000 0.427 12 P HA 0.110 nan 4.420 nan 0.000 0.245 12 P C -0.402 176.892 177.300 -0.010 0.000 1.212 12 P CA 0.655 63.707 63.100 -0.081 0.000 0.774 12 P CB -0.362 31.337 31.700 -0.001 0.000 0.999 13 F N -2.159 117.713 119.950 -0.130 0.000 2.579 13 F HA 0.737 5.264 4.527 0.000 0.000 0.324 13 F C 0.119 175.862 175.800 -0.095 0.000 1.058 13 F CA -1.761 56.165 58.000 -0.124 0.000 0.944 13 F CB 0.815 39.716 39.000 -0.166 0.000 1.245 13 F HN -0.365 nan 8.300 nan 0.000 0.477 14 S N 0.477 116.196 115.700 0.032 0.000 2.562 14 S HA 0.485 4.955 4.470 0.000 0.000 0.275 14 S C 0.141 174.751 174.600 0.018 0.000 1.281 14 S CA -0.247 57.928 58.200 -0.043 0.000 1.045 14 S CB 1.184 64.380 63.200 -0.007 0.000 0.962 14 S HN 1.154 nan 8.310 nan 0.000 0.503 15 V N 2.496 122.377 119.914 -0.056 0.000 3.006 15 V HA 0.475 4.595 4.120 0.000 0.000 0.357 15 V C 1.223 177.295 176.094 -0.036 0.000 1.377 15 V CA -0.053 62.240 62.300 -0.011 0.000 1.198 15 V CB -0.080 31.729 31.823 -0.024 0.000 1.216 15 V HN 0.759 nan 8.190 nan 0.000 0.520 16 E N 1.923 122.105 120.200 -0.030 0.000 2.106 16 E HA -0.063 4.287 4.350 0.000 0.000 0.192 16 E C 0.977 177.563 176.600 -0.023 0.000 0.984 16 E CA 1.089 57.472 56.400 -0.027 0.000 0.806 16 E CB 0.084 29.774 29.700 -0.017 0.000 0.750 16 E HN 0.780 nan 8.360 nan 0.000 0.458 17 N N -0.292 118.398 118.700 -0.016 0.000 2.399 17 N HA 0.032 4.772 4.740 0.000 0.000 0.280 17 N C 0.358 175.814 175.510 -0.089 0.000 1.008 17 N CA -0.130 52.908 53.050 -0.020 0.000 0.894 17 N CB 1.086 39.602 38.487 0.049 0.000 1.273 17 N HN 0.077 nan 8.380 nan 0.000 0.486 18 K N 2.447 122.688 120.400 -0.264 0.000 2.280 18 K HA -0.070 4.250 4.320 0.000 0.000 0.202 18 K C 0.718 177.021 176.600 -0.496 0.000 1.047 18 K CA 1.003 57.012 56.287 -0.463 0.000 0.942 18 K CB -0.004 32.081 32.500 -0.692 0.000 0.739 18 K HN 0.527 nan 8.250 nan 0.000 0.457 19 W N 1.238 122.553 121.300 0.025 0.000 2.539 19 W HA 0.224 4.884 4.660 -0.000 0.000 0.281 19 W C 2.580 179.113 176.519 0.024 0.000 1.220 19 W CA -0.179 57.179 57.345 0.022 0.000 1.332 19 W CB -0.020 29.450 29.460 0.017 0.000 1.095 19 W HN -0.048 nan 8.180 nan 0.000 0.571 20 R N 0.836 121.455 120.500 0.199 0.000 2.081 20 R HA -0.189 4.151 4.340 0.000 0.000 0.235 20 R C 2.150 178.500 176.300 0.083 0.000 1.131 20 R CA 1.592 57.766 56.100 0.124 0.000 0.960 20 R CB -0.648 29.706 30.300 0.090 0.000 0.856 20 R HN 0.187 nan 8.270 nan 0.000 0.436 21 L N 0.956 122.210 121.223 0.051 0.000 2.046 21 L HA -0.168 4.172 4.340 0.000 0.000 0.208 21 L C 2.067 178.956 176.870 0.033 0.000 1.077 21 L CA 1.535 56.398 54.840 0.038 0.000 0.747 21 L CB -0.684 41.386 42.059 0.019 0.000 0.896 21 L HN 0.228 nan 8.230 nan 0.000 0.432 22 L N 0.076 121.328 121.223 0.049 0.000 1.989 22 L HA -0.160 4.180 4.340 0.000 0.000 0.211 22 L C 2.587 179.520 176.870 0.106 0.000 1.071 22 L CA 2.261 57.155 54.840 0.091 0.000 0.749 22 L CB -1.310 40.854 42.059 0.176 0.000 0.890 22 L HN 0.330 nan 8.230 nan 0.000 0.431 23 A N -0.641 122.251 122.820 0.119 0.000 1.873 23 A HA -0.286 4.034 4.320 0.000 0.000 0.218 23 A C 2.246 179.869 177.584 0.065 0.000 1.193 23 A CA 2.555 54.648 52.037 0.094 0.000 0.629 23 A CB -0.617 18.437 19.000 0.090 0.000 0.826 23 A HN 0.547 nan 8.150 nan 0.000 0.447 24 M N -1.447 118.178 119.600 0.041 0.000 2.117 24 M HA -0.106 4.374 4.480 0.000 0.000 0.262 24 M C 2.416 178.706 176.300 -0.018 0.000 1.065 24 M CA 1.501 56.801 55.300 -0.001 0.000 1.114 24 M CB -0.939 31.634 32.600 -0.045 0.000 1.361 24 M HN 0.462 nan 8.290 nan 0.000 0.408 25 M N -0.685 118.907 119.600 -0.014 0.000 2.159 25 M HA -0.165 4.315 4.480 0.000 0.000 0.263 25 M C 2.164 178.600 176.300 0.227 0.000 1.063 25 M CA 1.511 56.846 55.300 0.058 0.000 1.110 25 M CB -0.599 32.070 32.600 0.114 0.000 1.374 25 M HN 0.273 nan 8.290 nan 0.000 0.411 26 T N 1.154 115.807 114.554 0.165 0.000 2.708 26 T HA -0.106 4.244 4.350 0.000 0.000 0.266 26 T C 1.739 176.521 174.700 0.137 0.000 1.037 26 T CA 1.208 63.402 62.100 0.156 0.000 1.146 26 T CB -0.245 68.689 68.868 0.109 0.000 0.865 26 T HN 0.305 nan 8.240 nan 0.000 0.435 27 L N -0.310 120.973 121.223 0.100 0.000 2.083 27 L HA -0.025 4.315 4.340 0.000 0.000 0.209 27 L C 2.231 179.144 176.870 0.073 0.000 1.083 27 L CA 1.283 56.168 54.840 0.074 0.000 0.752 27 L CB -0.519 41.572 42.059 0.053 0.000 0.899 27 L HN 0.243 nan 8.230 nan 0.000 0.433 28 F N 0.378 120.254 119.950 -0.124 0.000 2.074 28 F HA -0.160 4.367 4.527 0.000 0.000 0.293 28 F C 2.193 177.846 175.800 -0.246 0.000 1.116 28 F CA 1.357 59.200 58.000 -0.262 0.000 1.212 28 F CB -0.496 38.202 39.000 -0.505 0.000 0.998 28 F HN -0.165 nan 8.300 nan 0.000 0.471 29 F N 0.606 120.587 119.950 0.051 0.000 2.146 29 F HA -0.011 4.516 4.527 0.000 0.000 0.298 29 F C 2.724 178.531 175.800 0.011 0.000 1.096 29 F CA 1.159 59.135 58.000 -0.041 0.000 1.275 29 F CB -1.287 37.740 39.000 0.045 0.000 1.008 29 F HN 0.107 nan 8.300 nan 0.000 0.480 30 G N 0.003 108.943 108.800 0.234 0.000 2.469 30 G HA2 -0.338 3.622 3.960 0.000 0.000 0.219 30 G HA3 -0.338 3.622 3.960 0.000 0.000 0.219 30 G C 1.758 176.754 174.900 0.160 0.000 1.150 30 G CA 1.372 46.590 45.100 0.197 0.000 0.763 30 G HN 0.453 nan 8.290 nan 0.000 0.561 31 S N 0.743 116.477 115.700 0.056 0.000 2.368 31 S HA 0.030 4.500 4.470 0.000 0.000 0.225 31 S C 2.492 177.111 174.600 0.032 0.000 1.030 31 S CA 1.534 59.744 58.200 0.016 0.000 0.999 31 S CB -0.991 62.178 63.200 -0.053 0.000 0.844 31 S HN 0.496 nan 8.310 nan 0.000 0.459 32 G N 0.987 109.777 108.800 -0.017 0.000 2.459 32 G HA2 -0.185 3.775 3.960 0.000 0.000 0.217 32 G HA3 -0.185 3.775 3.960 0.000 0.000 0.217 32 G C 1.210 176.199 174.900 0.148 0.000 1.183 32 G CA 0.906 46.011 45.100 0.009 0.000 0.776 32 G HN 0.481 nan 8.290 nan 0.000 0.552 33 F N 2.375 122.384 119.950 0.098 0.000 2.126 33 F HA 0.016 4.543 4.527 -0.000 0.000 0.299 33 F C 2.799 178.793 175.800 0.323 0.000 1.096 33 F CA 1.424 59.539 58.000 0.191 0.000 1.255 33 F CB -0.232 38.876 39.000 0.179 0.000 0.997 33 F HN 0.224 nan 8.300 nan 0.000 0.479 34 A N -0.151 122.870 122.820 0.335 0.000 2.014 34 A HA 0.102 4.422 4.320 0.000 0.000 0.218 34 A C 2.361 180.198 177.584 0.421 0.000 1.163 34 A CA 1.178 53.460 52.037 0.409 0.000 0.652 34 A CB -1.360 17.865 19.000 0.375 0.000 0.808 34 A HN 0.451 nan 8.150 nan 0.000 0.449 35 A N 0.865 123.807 122.820 0.203 0.000 1.873 35 A HA -0.091 4.229 4.320 0.000 0.000 0.218 35 A C 0.246 177.877 177.584 0.078 0.000 1.193 35 A CA 1.985 54.107 52.037 0.141 0.000 0.629 35 A CB -1.720 17.302 19.000 0.036 0.000 0.826 35 A HN 0.456 nan 8.150 nan 0.000 0.447 36 P HA -0.116 nan 4.420 nan 0.000 0.217 36 P C 1.022 178.120 177.300 -0.336 0.000 1.150 36 P CA 0.988 63.928 63.100 -0.267 0.000 0.832 36 P CB -0.221 31.207 31.700 -0.452 0.000 0.787 37 F N -1.648 118.212 119.950 -0.149 0.000 2.095 37 F HA -0.152 4.375 4.527 -0.000 0.000 0.298 37 F C 2.090 177.707 175.800 -0.306 0.000 1.104 37 F CA 1.312 59.161 58.000 -0.252 0.000 1.232 37 F CB -1.593 37.203 39.000 -0.340 0.000 0.987 37 F HN -0.164 nan 8.300 nan 0.000 0.475 38 F N -0.015 120.018 119.950 0.137 0.000 2.216 38 F HA -0.142 4.385 4.527 0.000 0.000 0.300 38 F C 2.277 178.112 175.800 0.058 0.000 1.085 38 F CA 1.008 59.057 58.000 0.082 0.000 1.326 38 F CB -0.901 38.135 39.000 0.059 0.000 1.027 38 F HN -0.070 nan 8.300 nan 0.000 0.497 39 I N -1.019 119.629 120.570 0.130 0.000 2.286 39 I HA -0.225 3.945 4.170 0.000 0.000 0.245 39 I C 2.263 178.431 176.117 0.084 0.000 1.104 39 I CA 0.714 62.073 61.300 0.098 0.000 1.397 39 I CB -0.527 37.488 38.000 0.025 0.000 1.072 39 I HN -0.108 nan 8.210 nan 0.000 0.417 40 V N 0.951 120.857 119.914 -0.014 0.000 2.343 40 V HA -0.302 3.818 4.120 0.000 0.000 0.247 40 V C 2.650 178.738 176.094 -0.009 0.000 1.051 40 V CA 1.983 64.261 62.300 -0.036 0.000 1.036 40 V CB -0.777 30.989 31.823 -0.096 0.000 0.654 40 V HN 0.420 nan 8.190 nan 0.000 0.451 41 R N -0.406 120.087 120.500 -0.012 0.000 2.083 41 R HA -0.267 4.073 4.340 0.000 0.000 0.237 41 R C 2.414 178.748 176.300 0.057 0.000 1.137 41 R CA 2.393 58.489 56.100 -0.007 0.000 0.951 41 R CB -0.512 29.754 30.300 -0.056 0.000 0.851 41 R HN 0.740 nan 8.270 nan 0.000 0.434 42 H N 0.226 119.311 119.070 0.024 0.000 2.319 42 H HA -0.125 4.431 4.556 0.000 0.000 0.297 42 H C 2.026 177.360 175.328 0.010 0.000 1.097 42 H CA 2.243 58.311 56.048 0.032 0.000 1.285 42 H CB 0.015 29.804 29.762 0.046 0.000 1.368 42 H HN 0.235 nan 8.280 nan 0.000 0.495 43 Q N 0.170 119.899 119.800 -0.118 0.000 2.079 43 Q HA -0.088 4.252 4.340 0.000 0.000 0.200 43 Q C 2.783 178.702 176.000 -0.135 0.000 0.974 43 Q CA 1.265 56.958 55.803 -0.184 0.000 0.840 43 Q CB -0.241 28.463 28.738 -0.057 0.000 0.898 43 Q HN 0.530 nan 8.270 nan 0.000 0.430 44 L N 0.328 121.504 121.223 -0.078 0.000 2.042 44 L HA -0.206 4.135 4.340 0.000 0.000 0.210 44 L C 2.337 179.167 176.870 -0.067 0.000 1.076 44 L CA 1.005 55.808 54.840 -0.062 0.000 0.749 44 L CB -0.465 41.570 42.059 -0.040 0.000 0.893 44 L HN 0.186 nan 8.230 nan 0.000 0.432 45 L N -0.740 120.440 121.223 -0.071 0.000 2.465 45 L HA -0.146 4.194 4.340 0.000 0.000 0.224 45 L C 2.395 179.213 176.870 -0.086 0.000 1.145 45 L CA 0.744 55.551 54.840 -0.056 0.000 0.834 45 L CB -0.264 41.783 42.059 -0.019 0.000 0.944 45 L HN 0.232 nan 8.230 nan 0.000 0.451 46 K N -0.294 120.016 120.400 -0.150 0.000 2.116 46 K HA -0.008 4.312 4.320 0.000 0.000 0.203 46 K C 0.746 177.294 176.600 -0.086 0.000 1.052 46 K CA 0.805 57.002 56.287 -0.150 0.000 0.952 46 K CB 0.400 32.766 32.500 -0.224 0.000 0.729 46 K HN 0.033 nan 8.250 nan 0.000 0.446 47 K N 0.000 120.353 120.400 -0.079 0.000 2.780 47 K HA 0.000 4.320 4.320 0.000 0.000 0.191 47 K CA 0.000 56.256 56.287 -0.052 0.000 0.838 47 K CB 0.000 32.475 32.500 -0.041 0.000 1.064 47 K HN 0.000 nan 8.250 nan 0.000 0.543