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 2ech_1_A DATA FIRST_RESID 1 DATA SEQUENCE EcESGPccRN cKFLKEGTIc KRARGDDMDD YcNGKTcDcP RNPHKGPAT 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 E HA 0.000 4.368 4.350 0.030 0.000 0.291 1 E C 0.000 176.606 176.600 0.010 0.000 1.382 1 E CA 0.000 56.427 56.400 0.046 0.000 0.976 1 E CB 0.000 29.750 29.700 0.082 0.000 0.812 2 c N 5.457 124.049 118.600 -0.013 0.000 2.317 2 c HA 0.258 4.759 4.570 -0.115 0.000 0.306 2 c C -0.415 173.647 174.090 -0.047 0.000 1.087 2 c CA -0.724 55.569 56.329 -0.060 0.000 1.529 2 c CB -0.121 42.359 42.510 -0.050 0.000 1.880 2 c HN 0.480 8.711 8.230 0.002 0.000 0.417 3 E N 8.499 128.656 120.200 -0.070 0.000 1.892 3 E HA -0.056 4.306 4.350 0.021 0.000 0.271 3 E C -1.319 175.246 176.600 -0.058 0.000 1.146 3 E CA -0.650 55.743 56.400 -0.012 0.000 1.096 3 E CB -0.039 29.730 29.700 0.116 0.000 1.155 3 E HN 0.338 8.607 8.360 -0.153 0.000 0.458 4 S N 5.143 120.818 115.700 -0.042 0.000 3.065 4 S HA -0.042 4.529 4.470 -0.073 -0.145 0.311 4 S C -0.359 174.226 174.600 -0.024 0.000 1.204 4 S CA -0.080 58.092 58.200 -0.046 0.000 1.040 4 S CB -0.451 62.728 63.200 -0.036 0.000 1.436 4 S HN -0.203 8.055 8.310 -0.026 0.036 0.532 5 G N 5.469 114.254 108.800 -0.025 0.000 3.329 5 G HA2 0.325 4.282 3.960 -0.005 0.000 0.313 5 G HA3 0.325 4.447 3.960 0.011 -0.155 0.313 5 G C -2.398 172.494 174.900 -0.013 0.000 1.611 5 G CA -1.260 43.837 45.100 -0.006 0.000 0.991 5 G HN -0.517 7.744 8.290 -0.047 0.000 0.508 6 P HA -0.064 4.422 4.420 -0.038 -0.088 0.249 6 P C -0.992 176.300 177.300 -0.014 0.000 1.227 6 P CA -0.043 63.043 63.100 -0.024 0.000 0.753 6 P CB -0.614 31.073 31.700 -0.023 0.000 0.966 7 c N -3.284 115.314 118.600 -0.002 0.000 2.421 7 c HA -0.245 4.334 4.570 0.014 0.000 0.296 7 c C 0.085 174.191 174.090 0.025 0.000 1.470 7 c CA 0.653 56.991 56.329 0.016 0.000 1.779 7 c CB -1.998 40.527 42.510 0.025 0.000 1.715 7 c HN -0.329 7.775 8.230 -0.001 0.125 0.564 8 c N -2.393 116.197 118.600 -0.017 0.000 2.555 8 c HA -0.003 4.592 4.570 -0.065 -0.065 0.364 8 c C 1.411 175.463 174.090 -0.064 0.000 2.249 8 c CA 0.313 56.594 56.329 -0.080 0.000 1.843 8 c CB 1.036 43.436 42.510 -0.182 0.000 1.954 8 c HN -0.115 7.986 8.230 -0.024 0.115 0.458 9 R N 0.006 120.450 120.500 -0.092 0.000 2.060 9 R HA -0.094 4.220 4.340 -0.042 0.000 0.218 9 R C 1.418 177.680 176.300 -0.064 0.000 1.200 9 R CA 2.658 58.719 56.100 -0.065 0.000 0.935 9 R CB -0.119 30.141 30.300 -0.067 0.000 0.814 9 R HN 0.195 8.358 8.270 -0.147 0.019 0.460 10 N N -4.781 113.871 118.700 -0.081 0.000 2.360 10 N HA 0.016 4.721 4.740 -0.059 0.000 0.211 10 N C -0.631 174.818 175.510 -0.102 0.000 1.147 10 N CA 1.832 54.838 53.050 -0.073 0.000 0.866 10 N CB 1.044 39.497 38.487 -0.056 0.000 1.206 10 N HN 0.302 8.624 8.380 -0.096 0.000 0.478 11 c N -4.810 113.697 118.600 -0.155 0.000 4.673 11 c HA 0.184 4.638 4.570 -0.192 0.000 0.528 11 c C -1.761 172.084 174.090 -0.408 0.000 1.406 11 c CA -0.028 56.174 56.329 -0.212 0.000 2.438 11 c CB 1.543 43.968 42.510 -0.141 0.000 3.494 11 c HN 0.103 8.240 8.230 -0.156 0.000 0.537 12 K N 0.080 120.257 120.400 -0.371 0.000 2.182 12 K HA 0.254 4.219 4.320 -0.591 0.000 0.262 12 K C -1.284 175.052 176.600 -0.440 0.000 0.957 12 K CA -1.632 54.400 56.287 -0.425 0.000 0.842 12 K CB 0.913 33.310 32.500 -0.171 0.000 1.099 12 K HN -0.420 7.684 8.250 -0.243 0.000 0.438 13 F N 1.054 121.011 119.950 0.012 0.000 2.538 13 F HA 0.001 4.538 4.527 0.017 0.000 0.371 13 F C 1.276 177.087 175.800 0.018 0.000 1.087 13 F CA 1.097 59.107 58.000 0.016 0.000 1.250 13 F CB 0.134 39.145 39.000 0.017 0.000 1.110 13 F HN 0.163 8.024 8.300 -0.731 0.000 0.570 14 L N 2.387 123.697 121.223 0.145 0.000 2.456 14 L HA -0.070 4.311 4.340 0.069 0.000 0.246 14 L C 0.963 177.904 176.870 0.119 0.000 1.238 14 L CA -0.106 54.795 54.840 0.103 0.000 0.826 14 L CB 0.367 42.477 42.059 0.084 0.000 1.150 14 L HN -0.101 8.225 8.230 0.160 0.000 0.514 15 K N -0.146 120.306 120.400 0.086 0.000 2.083 15 K HA -0.133 4.227 4.320 0.066 0.000 0.246 15 K C -0.356 176.283 176.600 0.066 0.000 1.160 15 K CA -0.017 56.310 56.287 0.068 0.000 1.060 15 K CB -1.679 30.851 32.500 0.049 0.000 1.417 15 K HN 0.366 8.661 8.250 0.074 0.000 0.329 16 E N 5.536 125.776 120.200 0.067 0.000 0.980 16 E HA -0.646 3.813 4.350 0.066 -0.069 0.327 16 E C 0.274 176.883 176.600 0.016 0.000 0.537 16 E CA 1.304 57.731 56.400 0.045 0.000 1.202 16 E CB -1.328 28.382 29.700 0.016 0.000 0.593 16 E HN 0.136 8.511 8.360 0.081 0.033 0.345 17 G N 5.368 114.201 108.800 0.054 0.000 2.455 17 G HA2 -0.324 3.570 3.960 -0.111 0.000 0.169 17 G HA3 -0.324 3.558 3.960 -0.131 0.000 0.169 17 G C -1.286 173.763 174.900 0.249 0.000 1.074 17 G CA -0.438 44.666 45.100 0.006 0.000 0.796 17 G HN 0.261 8.623 8.290 0.122 0.000 0.489 18 T N 3.002 117.746 114.554 0.317 0.000 2.892 18 T HA 0.396 4.884 4.350 0.229 0.000 0.311 18 T C -0.892 173.893 174.700 0.141 0.000 1.033 18 T CA -0.834 61.403 62.100 0.229 0.000 0.991 18 T CB 1.246 70.189 68.868 0.125 0.000 0.981 18 T HN -0.600 7.809 8.240 0.282 0.000 0.457 19 I N 6.516 127.087 120.570 0.001 0.000 2.752 19 I HA -0.378 3.479 4.170 -0.523 0.000 0.289 19 I C -0.311 175.733 176.117 -0.122 0.000 1.197 19 I CA 1.852 62.990 61.300 -0.270 0.000 1.432 19 I CB -0.400 37.393 38.000 -0.345 0.000 1.359 19 I HN 0.554 8.819 8.210 0.092 0.000 0.571 20 c N 8.440 126.965 118.600 -0.125 0.000 2.610 20 c HA -0.138 4.408 4.570 -0.040 0.000 0.285 20 c C -0.486 173.557 174.090 -0.079 0.000 1.267 20 c CA 1.298 57.585 56.329 -0.070 0.000 1.716 20 c CB -0.214 42.267 42.510 -0.047 0.000 2.117 20 c HN 0.385 8.366 8.230 -0.186 0.138 0.481 21 K N 0.088 120.427 120.400 -0.102 0.000 2.376 21 K HA 0.128 4.410 4.320 -0.062 0.000 0.257 21 K C -0.636 175.899 176.600 -0.109 0.000 0.939 21 K CA -1.301 54.938 56.287 -0.082 0.000 0.809 21 K CB 0.915 33.380 32.500 -0.057 0.000 1.121 21 K HN -0.161 8.011 8.250 -0.130 0.000 0.425 22 R N 7.486 127.937 120.500 -0.082 0.000 4.556 22 R HA -0.008 4.418 4.340 -0.109 -0.152 0.197 22 R C -0.828 175.440 176.300 -0.053 0.000 1.791 22 R CA -0.948 55.107 56.100 -0.076 0.000 1.526 22 R CB -2.595 27.675 30.300 -0.050 0.000 1.410 22 R HN 0.429 8.662 8.270 -0.062 0.000 0.826 23 A N 1.356 124.140 122.820 -0.059 0.000 2.371 23 A HA 0.029 4.335 4.320 -0.023 0.000 0.257 23 A C -1.240 176.335 177.584 -0.015 0.000 1.089 23 A CA 0.035 52.054 52.037 -0.031 0.000 0.794 23 A CB 1.235 20.218 19.000 -0.028 0.000 1.029 23 A HN -0.022 8.002 8.150 -0.089 0.072 0.488 24 R N 0.787 121.287 120.500 -0.000 0.000 2.643 24 R HA 0.012 4.364 4.340 0.020 0.000 0.269 24 R C 0.974 177.283 176.300 0.015 0.000 1.037 24 R CA -0.193 55.913 56.100 0.011 0.000 0.894 24 R CB 2.705 33.010 30.300 0.008 0.000 1.238 24 R HN -0.118 8.151 8.270 -0.002 0.000 0.459 25 G N 7.719 116.532 108.800 0.022 0.000 3.047 25 G HA2 -0.252 3.720 3.960 0.020 0.000 0.203 25 G HA3 -0.252 3.717 3.960 0.016 0.000 0.203 25 G C -1.040 173.877 174.900 0.027 0.000 1.444 25 G CA 0.444 45.557 45.100 0.021 0.000 1.020 25 G HN 0.434 8.740 8.290 0.028 0.000 0.563 26 D N 1.779 122.196 120.400 0.028 0.000 3.234 26 D HA 0.155 4.814 4.640 0.033 0.000 0.281 26 D C -0.993 175.335 176.300 0.046 0.000 1.405 26 D CA 0.684 54.703 54.000 0.031 0.000 1.115 26 D CB 2.331 43.142 40.800 0.019 0.000 1.198 26 D HN -0.081 8.303 8.370 0.023 0.000 0.388 27 D N 1.205 121.629 120.400 0.039 0.000 2.338 27 D HA 0.013 4.996 4.640 0.072 -0.299 0.255 27 D C 0.161 176.493 176.300 0.054 0.000 1.237 27 D CA 0.342 54.372 54.000 0.051 0.000 0.883 27 D CB 0.012 40.829 40.800 0.029 0.000 1.087 27 D HN -0.047 8.339 8.370 0.027 0.000 0.485 28 M N 8.684 128.343 119.600 0.098 0.000 3.176 28 M HA 0.145 4.663 4.480 0.063 0.000 0.284 28 M C -1.305 175.045 176.300 0.083 0.000 1.392 28 M CA -2.141 53.218 55.300 0.099 0.000 1.520 28 M CB -2.677 30.004 32.600 0.136 0.000 1.100 28 M HN -0.296 8.078 8.290 0.141 0.000 0.555 29 D N 0.466 120.843 120.400 -0.039 0.000 4.160 29 D HA -0.407 4.366 4.640 -0.179 -0.241 0.291 29 D C -1.508 174.622 176.300 -0.285 0.000 2.226 29 D CA 1.995 55.855 54.000 -0.232 0.000 1.157 29 D CB -0.327 40.218 40.800 -0.426 0.000 1.020 29 D HN -0.209 8.000 8.370 -0.018 0.150 1.219 30 D N -2.140 117.954 120.400 -0.510 0.000 2.752 30 D HA 0.227 4.883 4.640 -0.089 -0.070 0.242 30 D C -1.182 174.979 176.300 -0.232 0.000 1.295 30 D CA -0.295 53.559 54.000 -0.244 0.000 0.846 30 D CB 1.504 42.235 40.800 -0.114 0.000 1.454 30 D HN -0.074 7.869 8.370 -0.712 0.000 0.535 31 Y N -0.916 119.402 120.300 0.029 0.000 2.359 31 Y HA -0.156 4.561 4.550 0.027 -0.151 0.330 31 Y C 0.911 176.835 175.900 0.041 0.000 1.143 31 Y CA 0.396 58.513 58.100 0.029 0.000 1.318 31 Y CB 0.219 38.690 38.460 0.017 0.000 1.234 31 Y HN -0.435 7.841 8.280 -0.007 0.000 0.522 32 c N 3.487 122.194 118.600 0.178 0.000 2.585 32 c HA -0.079 4.585 4.570 0.156 0.000 0.406 32 c C 0.463 174.652 174.090 0.165 0.000 1.312 32 c CA 0.467 56.897 56.329 0.168 0.000 1.924 32 c CB -0.213 42.397 42.510 0.167 0.000 2.578 32 c HN 0.447 8.666 8.230 0.156 0.104 0.580 33 N N 5.746 124.520 118.700 0.123 0.000 2.238 33 N HA 0.045 4.824 4.740 0.064 0.000 0.222 33 N C 0.591 176.106 175.510 0.008 0.000 1.133 33 N CA 0.074 53.157 53.050 0.055 0.000 0.854 33 N CB -0.150 38.350 38.487 0.021 0.000 1.041 33 N HN 0.201 8.656 8.380 0.124 0.000 0.510 34 G N -0.131 108.711 108.800 0.069 0.000 2.328 34 G HA2 -0.428 3.755 3.960 0.208 0.000 0.256 34 G HA3 -0.428 3.538 3.960 0.011 0.000 0.256 34 G C -0.371 174.344 174.900 -0.308 0.000 1.014 34 G CA 1.433 46.560 45.100 0.045 0.000 0.620 34 G HN 0.027 8.354 8.290 0.165 0.061 0.530 35 K N -2.421 117.668 120.400 -0.518 0.000 2.306 35 K HA 0.056 3.809 4.320 -0.945 0.000 0.200 35 K C -0.958 174.924 176.600 -1.196 0.000 1.083 35 K CA 0.244 56.034 56.287 -0.829 0.000 0.959 35 K CB 1.217 33.502 32.500 -0.359 0.000 0.994 35 K HN -0.168 7.799 8.250 -0.256 0.129 0.492 36 T N -2.234 112.047 114.554 -0.455 0.000 2.906 36 T HA 0.148 4.717 4.350 0.106 -0.156 0.295 36 T C -1.886 173.009 174.700 0.325 0.000 1.061 36 T CA -1.358 60.745 62.100 0.006 0.000 1.000 36 T CB 1.784 70.649 68.868 -0.005 0.000 1.103 36 T HN -0.580 7.517 8.240 -0.239 0.000 0.486 37 c N 5.477 124.295 118.600 0.364 0.000 3.114 37 c HA 0.526 5.203 4.570 0.179 0.000 0.215 37 c C -1.212 172.953 174.090 0.125 0.000 1.759 37 c CA -1.270 55.188 56.329 0.216 0.000 1.455 37 c CB -0.361 42.238 42.510 0.149 0.000 2.528 37 c HN 0.374 9.278 8.230 0.358 -0.459 0.511 38 D N 1.516 121.978 120.400 0.103 0.000 2.889 38 D HA 0.090 4.763 4.640 0.055 0.000 0.243 38 D C -0.430 175.899 176.300 0.048 0.000 1.270 38 D CA -0.760 53.278 54.000 0.064 0.000 0.838 38 D CB 0.023 40.856 40.800 0.055 0.000 1.040 38 D HN -0.402 8.035 8.370 0.111 0.000 0.480 39 c N -0.487 118.142 118.600 0.048 0.000 3.349 39 c HA -0.305 4.283 4.570 0.031 0.000 0.275 39 c C -2.725 171.384 174.090 0.032 0.000 1.322 39 c CA -1.556 54.791 56.329 0.030 0.000 2.261 39 c CB -2.862 39.655 42.510 0.012 0.000 1.446 39 c HN 0.353 8.522 8.230 0.058 0.096 0.533 40 P HA -0.085 4.367 4.420 0.052 0.000 0.268 40 P C -1.556 175.783 177.300 0.065 0.000 1.205 40 P CA 0.122 63.260 63.100 0.063 0.000 0.771 40 P CB 0.781 32.531 31.700 0.083 0.000 0.858 41 R N 2.241 122.778 120.500 0.061 0.000 2.490 41 R HA 0.017 4.573 4.340 0.051 -0.186 0.280 41 R C -0.145 176.224 176.300 0.115 0.000 1.077 41 R CA -0.754 55.385 56.100 0.064 0.000 1.065 41 R CB 0.720 31.045 30.300 0.042 0.000 1.003 41 R HN 0.164 8.465 8.270 0.052 0.000 0.470 42 N N 6.192 124.981 118.700 0.147 0.000 2.690 42 N HA 0.450 5.370 4.740 0.300 0.000 0.255 42 N C -1.957 173.693 175.510 0.233 0.000 1.195 42 N CA -2.573 50.641 53.050 0.272 0.000 0.790 42 N CB 0.935 39.646 38.487 0.374 0.000 1.216 42 N HN -0.264 8.337 8.380 0.106 -0.157 0.528 43 P HA -0.253 4.179 4.420 0.019 0.000 0.202 43 P C 0.023 177.343 177.300 0.033 0.000 1.149 43 P CA 1.901 64.994 63.100 -0.010 0.000 0.931 43 P CB 0.214 31.841 31.700 -0.122 0.000 0.762 44 H N -5.726 113.365 119.070 0.035 0.000 2.355 44 H HA -0.256 4.314 4.556 0.023 0.000 0.324 44 H C -0.857 174.487 175.328 0.027 0.000 1.015 44 H CA 0.033 56.100 56.048 0.031 0.000 1.101 44 H CB -2.045 27.742 29.762 0.042 0.000 1.555 44 H HN 0.111 7.962 8.280 -0.715 0.000 0.386 45 K N -0.760 119.662 120.400 0.038 0.000 2.166 45 K HA -0.293 4.197 4.320 0.047 -0.141 0.273 45 K C 0.650 177.272 176.600 0.037 0.000 1.095 45 K CA 0.486 56.793 56.287 0.034 0.000 0.985 45 K CB -1.531 30.974 32.500 0.008 0.000 1.172 45 K HN 0.042 8.265 8.250 -0.024 0.013 0.401 46 G N 4.431 113.263 108.800 0.052 0.000 2.340 46 G HA2 -0.168 3.812 3.960 0.034 0.000 0.106 46 G HA3 -0.168 3.816 3.960 0.040 0.000 0.106 46 G C -2.624 172.309 174.900 0.055 0.000 2.445 46 G CA -0.053 45.074 45.100 0.045 0.000 1.363 46 G HN -0.314 8.014 8.290 0.063 0.000 0.412 47 P HA 0.168 4.613 4.420 0.042 0.000 0.275 47 P C -1.365 175.974 177.300 0.065 0.000 1.227 47 P CA -0.328 62.808 63.100 0.061 0.000 0.781 47 P CB 0.696 32.435 31.700 0.065 0.000 0.906 48 A N 1.931 124.774 122.820 0.039 0.000 2.462 48 A HA 0.005 4.356 4.320 0.053 0.000 0.243 48 A C 0.370 177.962 177.584 0.013 0.000 1.076 48 A CA 0.277 52.336 52.037 0.036 0.000 0.773 48 A CB -0.070 18.946 19.000 0.027 0.000 1.010 48 A HN -0.073 8.094 8.150 0.029 0.000 0.493 49 T N 0.000 114.578 114.554 0.040 0.000 3.816 49 T HA 0.000 4.450 4.350 0.167 0.000 0.228 49 T CA 0.000 62.118 62.100 0.031 0.000 1.349 49 T CB 0.000 68.886 68.868 0.030 0.000 0.612 49 T HN 0.000 8.284 8.240 0.074 0.000 0.658