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 1ro3_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 4.341 4.350 -0.015 0.000 0.291 1 E C 0.000 176.596 176.600 -0.006 0.000 1.382 1 E CA 0.000 56.395 56.400 -0.009 0.000 0.976 1 E CB 0.000 29.691 29.700 -0.015 0.000 0.812 2 c N 1.691 120.291 118.600 -0.001 0.000 2.382 2 c HA -0.348 4.224 4.570 0.004 0.000 0.274 2 c C 0.316 174.402 174.090 -0.006 0.000 1.180 2 c CA 2.964 59.293 56.329 0.000 0.000 1.799 2 c CB -0.303 42.209 42.510 0.004 0.000 2.094 2 c HN 0.656 8.888 8.230 0.003 0.000 0.468 3 E N -2.774 117.419 120.200 -0.013 0.000 2.502 3 E HA -0.057 4.286 4.350 -0.012 0.000 0.206 3 E C 0.027 176.615 176.600 -0.020 0.000 0.821 3 E CA 0.176 56.566 56.400 -0.015 0.000 1.354 3 E CB 1.725 31.415 29.700 -0.017 0.000 1.336 3 E HN 0.058 8.410 8.360 -0.017 -0.001 0.675 4 S N -1.874 113.810 115.700 -0.027 0.000 4.596 4 S HA -0.131 4.321 4.470 -0.030 0.000 0.057 4 S C -1.217 173.355 174.600 -0.047 0.000 0.865 4 S CA 1.366 59.547 58.200 -0.032 0.000 0.941 4 S CB -0.228 62.955 63.200 -0.028 0.000 0.424 4 S HN 0.103 8.396 8.310 -0.029 0.000 0.794 5 G N 1.875 110.644 108.800 -0.051 0.000 2.432 5 G HA2 0.243 4.159 3.960 -0.074 0.000 0.257 5 G HA3 0.243 4.160 3.960 -0.072 0.000 0.257 5 G C -2.264 172.580 174.900 -0.093 0.000 1.238 5 G CA -2.143 42.913 45.100 -0.072 0.000 0.838 5 G HN -0.145 8.119 8.290 -0.043 0.000 0.547 6 P HA -0.165 4.274 4.420 -0.150 -0.109 0.274 6 P C -0.895 176.276 177.300 -0.216 0.000 1.246 6 P CA -0.758 62.237 63.100 -0.175 0.000 0.795 6 P CB 0.768 32.333 31.700 -0.225 0.000 1.006 7 c N -1.847 116.625 118.600 -0.212 0.000 4.664 7 c HA -0.387 4.120 4.570 -0.105 0.000 0.309 7 c C -1.619 172.387 174.090 -0.140 0.000 1.219 7 c CA 1.012 57.119 56.329 -0.369 0.000 2.220 7 c CB -2.090 39.906 42.510 -0.856 0.000 1.206 7 c HN 0.691 8.887 8.230 -0.163 -0.064 0.743 8 c N -3.756 114.911 118.600 0.112 0.000 3.198 8 c HA 0.147 5.003 4.570 0.248 -0.137 0.349 8 c C 0.926 175.082 174.090 0.110 0.000 2.161 8 c CA -1.999 54.411 56.329 0.135 0.000 1.196 8 c CB -0.992 41.539 42.510 0.035 0.000 2.136 8 c HN -0.146 8.157 8.230 0.120 0.000 0.616 9 R N 2.681 123.269 120.500 0.146 0.000 2.316 9 R HA -0.569 3.900 4.340 0.082 -0.080 0.218 9 R C -0.759 175.576 176.300 0.058 0.000 1.089 9 R CA 3.214 59.370 56.100 0.094 0.000 0.737 9 R CB -1.303 29.052 30.300 0.093 0.000 0.950 9 R HN 0.237 8.649 8.270 0.236 0.000 0.354 10 N N -3.744 114.990 118.700 0.057 0.000 2.553 10 N HA 0.018 4.776 4.740 0.030 0.000 0.298 10 N C -0.981 174.552 175.510 0.038 0.000 1.596 10 N CA -1.066 52.007 53.050 0.038 0.000 0.910 10 N CB -0.144 38.361 38.487 0.030 0.000 1.336 10 N HN -0.347 8.074 8.380 0.068 0.000 0.497 11 c N -0.384 118.245 118.600 0.047 0.000 3.962 11 c HA -0.202 4.393 4.570 0.042 0.000 0.313 11 c C -1.084 173.041 174.090 0.060 0.000 1.112 11 c CA 1.300 57.655 56.329 0.044 0.000 2.329 11 c CB -2.001 40.525 42.510 0.026 0.000 1.372 11 c HN 0.828 8.892 8.230 0.054 0.199 0.601 12 K N 0.420 120.880 120.400 0.099 0.000 1.429 12 K HA -0.049 4.331 4.320 0.099 0.000 0.089 12 K C -1.639 175.088 176.600 0.212 0.000 2.304 12 K CA 0.077 56.431 56.287 0.112 0.000 1.024 12 K CB 0.703 33.241 32.500 0.063 0.000 2.538 12 K HN -0.137 8.189 8.250 0.127 0.000 0.354 13 F N -3.106 116.851 119.950 0.011 0.000 2.092 13 F HA -0.278 4.310 4.527 0.020 -0.049 0.464 13 F C -1.521 174.296 175.800 0.029 0.000 1.227 13 F CA 0.328 58.339 58.000 0.019 0.000 1.492 13 F CB 0.056 39.066 39.000 0.016 0.000 2.390 13 F HN -0.582 7.754 8.300 0.218 0.095 0.725 14 L N 7.021 127.983 121.223 -0.436 0.000 2.292 14 L HA 0.023 4.178 4.340 -0.309 0.000 0.196 14 L C -0.709 175.632 176.870 -0.882 0.000 1.246 14 L CA 1.210 55.770 54.840 -0.466 0.000 0.864 14 L CB 0.917 42.873 42.059 -0.173 0.000 1.044 14 L HN 0.561 8.709 8.230 -0.137 0.000 0.504 15 K N -3.114 116.835 120.400 -0.752 0.000 2.675 15 K HA 0.046 3.840 4.320 -0.878 0.000 0.274 15 K C -1.867 174.689 176.600 -0.074 0.000 1.444 15 K CA -0.227 55.742 56.287 -0.531 0.000 0.925 15 K CB 0.171 32.502 32.500 -0.282 0.000 1.401 15 K HN -0.473 7.534 8.250 -0.406 0.000 0.504 16 E N 3.428 123.797 120.200 0.281 0.000 0.669 16 E HA -0.375 4.472 4.350 0.828 0.000 0.361 16 E C -0.084 176.577 176.600 0.100 0.000 0.875 16 E CA 1.686 58.355 56.400 0.447 0.000 1.363 16 E CB -0.542 29.394 29.700 0.394 0.000 0.339 16 E HN 0.407 9.105 8.360 0.564 0.000 0.363 17 G N 1.052 109.829 108.800 -0.038 0.000 2.902 17 G HA2 -0.211 3.474 3.960 -0.460 0.000 0.215 17 G HA3 -0.211 3.674 3.960 -0.126 0.000 0.215 17 G C -0.629 174.221 174.900 -0.083 0.000 0.976 17 G CA -0.075 44.892 45.100 -0.222 0.000 0.794 17 G HN 0.283 8.682 8.290 0.181 0.000 0.557 18 T N 2.871 117.500 114.554 0.125 0.000 3.826 18 T HA -0.210 4.188 4.350 0.080 0.000 0.239 18 T C -0.350 174.483 174.700 0.223 0.000 1.007 18 T CA -0.096 62.101 62.100 0.161 0.000 1.171 18 T CB -2.179 66.799 68.868 0.183 0.000 1.153 18 T HN -0.464 7.932 8.240 0.260 0.000 0.854 19 I N 2.874 123.522 120.570 0.131 0.000 2.752 19 I HA -0.153 4.093 4.170 0.233 0.064 0.289 19 I C -0.164 176.060 176.117 0.180 0.000 1.197 19 I CA 0.430 61.842 61.300 0.187 0.000 1.432 19 I CB 1.519 39.649 38.000 0.217 0.000 1.359 19 I HN 0.028 8.252 8.210 0.061 0.022 0.571 20 c N 8.797 127.484 118.600 0.145 0.000 3.731 20 c HA -0.204 4.694 4.570 0.088 -0.275 0.291 20 c C -0.164 173.974 174.090 0.080 0.000 1.186 20 c CA 1.781 58.155 56.329 0.076 0.000 1.830 20 c CB -0.235 42.281 42.510 0.009 0.000 1.914 20 c HN 0.282 8.599 8.230 0.155 0.005 0.398 21 K N -0.535 119.885 120.400 0.034 0.000 2.545 21 K HA 0.059 4.440 4.320 0.135 0.020 0.252 21 K C -1.314 175.444 176.600 0.263 0.000 0.948 21 K CA -1.251 55.097 56.287 0.101 0.000 0.827 21 K CB 1.433 33.958 32.500 0.043 0.000 1.128 21 K HN 0.042 8.237 8.250 -0.091 0.000 0.429 22 R N 7.843 128.631 120.500 0.480 0.000 4.432 22 R HA 0.047 4.301 4.340 -0.144 0.000 0.165 22 R C 0.987 177.607 176.300 0.533 0.000 1.929 22 R CA -1.806 54.614 56.100 0.534 0.000 1.469 22 R CB -2.193 28.062 30.300 -0.074 0.000 1.368 22 R HN 0.762 9.179 8.270 0.275 0.018 0.811 23 A N 4.348 127.541 122.820 0.622 0.000 1.896 23 A HA -0.304 4.138 4.320 0.137 -0.039 0.220 23 A C 1.060 178.747 177.584 0.172 0.000 1.206 23 A CA 3.025 55.193 52.037 0.218 0.000 0.647 23 A CB -0.470 18.586 19.000 0.094 0.000 0.828 23 A HN 0.807 9.229 8.150 0.541 0.052 0.455 24 R N -3.164 117.470 120.500 0.223 0.000 2.228 24 R HA -0.352 4.039 4.340 0.086 0.000 0.259 24 R C 0.784 177.101 176.300 0.028 0.000 1.183 24 R CA 2.273 58.425 56.100 0.087 0.000 1.002 24 R CB -0.076 30.239 30.300 0.025 0.000 0.879 24 R HN 0.372 8.950 8.270 0.469 -0.027 0.467 25 G N -6.677 102.137 108.800 0.023 0.000 2.448 25 G HA2 0.128 4.092 3.960 0.008 0.000 0.205 25 G HA3 0.128 4.075 3.960 -0.021 0.000 0.205 25 G C -1.329 173.586 174.900 0.025 0.000 1.409 25 G CA -0.020 45.084 45.100 0.005 0.000 0.562 25 G HN -0.158 7.974 8.290 0.050 0.189 1.078 26 D N -1.305 119.124 120.400 0.049 0.000 4.832 26 D HA 0.130 4.803 4.640 0.055 0.000 0.248 26 D C -2.890 173.477 176.300 0.111 0.000 1.833 26 D CA 0.485 54.521 54.000 0.060 0.000 1.062 26 D CB 2.084 42.903 40.800 0.031 0.000 2.066 26 D HN 0.549 8.819 8.370 0.056 0.133 0.581 27 D N -3.624 116.831 120.400 0.090 0.000 2.717 27 D HA 0.046 5.039 4.640 0.214 -0.225 0.223 27 D C -1.544 174.808 176.300 0.088 0.000 1.240 27 D CA -0.647 53.426 54.000 0.123 0.000 0.801 27 D CB 2.891 43.741 40.800 0.084 0.000 1.556 27 D HN -0.221 8.183 8.370 0.056 0.000 0.462 28 M N 0.183 119.851 119.600 0.114 0.000 2.562 28 M HA 0.428 4.934 4.480 0.043 0.000 0.194 28 M C -0.443 175.895 176.300 0.064 0.000 1.354 28 M CA 0.485 55.827 55.300 0.071 0.000 1.305 28 M CB 1.338 33.980 32.600 0.071 0.000 0.985 28 M HN 0.237 8.664 8.290 0.177 -0.031 0.488 29 D N -3.942 116.507 120.400 0.082 0.000 3.816 29 D HA 0.282 4.957 4.640 0.059 0.000 0.272 29 D C -2.311 174.051 176.300 0.102 0.000 1.509 29 D CA -0.266 53.780 54.000 0.075 0.000 1.003 29 D CB 3.164 44.001 40.800 0.062 0.000 1.333 29 D HN 0.604 8.927 8.370 0.104 0.109 0.648 30 D N -1.156 119.316 120.400 0.120 0.000 2.763 30 D HA 0.380 5.145 4.640 0.158 -0.030 0.235 30 D C -1.423 175.003 176.300 0.210 0.000 1.334 30 D CA -0.305 53.780 54.000 0.142 0.000 0.950 30 D CB 2.357 43.208 40.800 0.085 0.000 1.433 30 D HN 0.114 8.550 8.370 0.110 0.000 0.580 31 Y N 1.908 122.261 120.300 0.088 0.000 2.587 31 Y HA 0.457 5.129 4.550 0.203 0.000 0.337 31 Y C -1.968 174.001 175.900 0.116 0.000 1.065 31 Y CA -1.974 56.211 58.100 0.141 0.000 1.126 31 Y CB 3.688 42.221 38.460 0.123 0.000 1.279 31 Y HN 0.550 9.073 8.280 0.409 0.002 0.489 32 c N 2.646 120.964 118.600 -0.470 0.000 2.610 32 c HA 0.203 4.738 4.570 -0.463 -0.243 0.382 32 c C 0.634 173.944 174.090 -1.299 0.000 1.287 32 c CA -1.930 54.019 56.329 -0.633 0.000 1.640 32 c CB -1.304 41.007 42.510 -0.333 0.000 2.335 32 c HN 0.545 8.825 8.230 0.083 0.000 0.577 33 N N 6.363 124.430 118.700 -1.055 0.000 2.314 33 N HA -0.054 4.222 4.740 -0.774 0.000 0.200 33 N C 0.583 175.964 175.510 -0.214 0.000 1.135 33 N CA -0.358 52.311 53.050 -0.636 0.000 0.835 33 N CB 0.600 38.949 38.487 -0.230 0.000 0.989 33 N HN -0.193 7.778 8.380 -0.682 0.000 0.478 34 G N -4.134 104.527 108.800 -0.231 0.000 2.141 34 G HA2 -0.394 3.493 3.960 -0.122 0.000 0.242 34 G HA3 -0.394 3.524 3.960 -0.070 0.000 0.242 34 G C -0.936 173.903 174.900 -0.101 0.000 0.982 34 G CA 0.786 45.813 45.100 -0.121 0.000 0.662 34 G HN 0.353 8.359 8.290 -0.325 0.089 0.527 35 K N -2.721 117.604 120.400 -0.125 0.000 2.606 35 K HA 0.174 4.452 4.320 -0.071 0.000 0.199 35 K C -1.263 175.281 176.600 -0.094 0.000 1.403 35 K CA 0.357 56.591 56.287 -0.089 0.000 1.011 35 K CB 2.285 34.745 32.500 -0.068 0.000 1.623 35 K HN -0.157 7.949 8.250 -0.176 0.038 0.512 36 T N -4.870 109.612 114.554 -0.119 0.000 2.671 36 T HA 0.302 4.729 4.350 -0.092 -0.132 0.300 36 T C -2.107 172.518 174.700 -0.125 0.000 1.238 36 T CA -1.828 60.211 62.100 -0.101 0.000 1.020 36 T CB 1.329 70.157 68.868 -0.066 0.000 1.503 36 T HN -0.380 7.768 8.240 -0.153 0.000 0.497 37 c N -1.038 117.516 118.600 -0.078 0.000 3.401 37 c HA 0.565 5.087 4.570 -0.081 0.000 0.204 37 c C -1.939 172.145 174.090 -0.011 0.000 1.522 37 c CA -2.712 53.588 56.329 -0.049 0.000 1.409 37 c CB -0.220 42.277 42.510 -0.021 0.000 1.967 37 c HN 0.344 8.540 8.230 -0.056 0.000 0.496 38 D N 1.394 121.784 120.400 -0.016 0.000 2.945 38 D HA 0.121 4.769 4.640 0.013 0.000 0.369 38 D C 0.024 176.330 176.300 0.011 0.000 1.294 38 D CA -0.003 53.998 54.000 0.001 0.000 0.778 38 D CB 0.258 41.054 40.800 -0.007 0.000 1.188 38 D HN -0.081 8.267 8.370 -0.037 0.000 0.479 39 c N -5.259 113.360 118.600 0.033 0.000 4.627 39 c HA -0.092 4.824 4.570 0.087 -0.293 0.273 39 c C -1.937 172.187 174.090 0.056 0.000 1.191 39 c CA -1.659 54.703 56.329 0.055 0.000 2.027 39 c CB -3.698 38.831 42.510 0.032 0.000 1.399 39 c HN 0.252 8.507 8.230 0.043 0.000 0.710 40 P HA -0.002 4.422 4.420 0.008 0.000 0.226 40 P C -1.795 175.626 177.300 0.202 0.000 1.783 40 P CA 0.383 63.480 63.100 -0.005 0.000 0.980 40 P CB -2.331 29.271 31.700 -0.164 0.000 1.967 41 R N -0.996 119.675 120.500 0.285 0.000 2.502 41 R HA 0.115 4.716 4.340 0.434 0.000 0.178 41 R C -2.539 173.854 176.300 0.155 0.000 1.235 41 R CA 0.545 56.883 56.100 0.395 0.000 1.159 41 R CB 0.468 31.163 30.300 0.659 0.000 1.385 41 R HN 0.049 8.370 8.270 0.140 0.033 0.767 42 N N -1.838 116.827 118.700 -0.059 0.000 2.679 42 N HA 0.427 4.763 4.740 -0.674 0.000 0.302 42 N C -1.590 173.491 175.510 -0.714 0.000 1.941 42 N CA -2.713 49.949 53.050 -0.647 0.000 0.875 42 N CB 0.117 38.296 38.487 -0.513 0.000 1.278 42 N HN -0.038 8.323 8.380 -0.031 0.000 0.490 43 P HA 0.179 4.578 4.420 -0.035 0.000 0.249 43 P C -1.453 175.969 177.300 0.203 0.000 1.686 43 P CA -0.395 62.723 63.100 0.030 0.000 0.873 43 P CB -1.497 30.261 31.700 0.097 0.000 1.828 44 H N 1.061 120.142 119.070 0.018 0.000 3.507 44 H HA 0.180 4.741 4.556 0.008 0.000 0.166 44 H C 0.719 176.053 175.328 0.011 0.000 1.583 44 H CA -2.203 53.852 56.048 0.011 0.000 1.663 44 H CB 0.021 29.789 29.762 0.010 0.000 0.934 44 H HN -0.260 7.592 8.280 -0.535 0.107 0.872 45 K N 0.341 120.838 120.400 0.162 0.000 1.984 45 K HA -0.340 4.020 4.320 0.066 0.000 0.232 45 K C 1.123 177.746 176.600 0.037 0.000 1.016 45 K CA 3.409 59.740 56.287 0.074 0.000 1.010 45 K CB -0.307 32.230 32.500 0.062 0.000 0.739 45 K HN 0.268 8.714 8.250 0.230 -0.059 0.450 46 G N -5.337 103.469 108.800 0.010 0.000 4.956 46 G HA2 0.220 4.179 3.960 -0.001 0.000 0.263 46 G HA3 0.220 4.179 3.960 -0.001 0.000 0.263 46 G C -2.253 172.625 174.900 -0.036 0.000 0.958 46 G CA -0.154 44.942 45.100 -0.007 0.000 0.749 46 G HN 0.210 8.502 8.290 0.003 0.000 0.356 47 P HA -0.018 4.351 4.420 -0.086 0.000 0.337 47 P C -1.189 176.047 177.300 -0.107 0.000 1.340 47 P CA -0.894 62.128 63.100 -0.130 0.000 0.764 47 P CB 0.888 32.424 31.700 -0.274 0.000 1.718 48 A N -3.688 119.061 122.820 -0.118 0.000 2.430 48 A HA -0.119 4.176 4.320 -0.040 0.000 0.685 48 A C -1.477 176.090 177.584 -0.028 0.000 0.138 48 A CA 0.241 52.246 52.037 -0.052 0.000 0.035 48 A CB -0.635 18.349 19.000 -0.027 0.000 3.965 48 A HN 0.380 9.020 8.150 -0.153 -0.582 0.547 49 T N 0.000 114.549 114.554 -0.009 0.000 3.816 49 T HA 0.000 4.337 4.350 -0.022 0.000 0.228 49 T CA 0.000 62.089 62.100 -0.019 0.000 1.349 49 T CB 0.000 68.859 68.868 -0.016 0.000 0.612 49 T HN 0.000 8.251 8.240 0.018 0.000 0.658