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 3njp_1_C DATA FIRST_RESID 5 DATA SEQUENCE EcPLSHDGYc LHDGVcMYIE ALDKYAcNcV VGYIGERcQY RDLKWWE 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.642 176.600 0.069 0.000 1.382 5 E CA 0.000 56.437 56.400 0.062 0.000 0.976 5 E CB 0.000 29.735 29.700 0.058 0.000 0.812 6 c N 1.230 119.860 118.600 0.050 0.000 2.335 6 c HA 0.605 5.175 4.570 -0.000 0.000 0.363 6 c C -1.452 172.586 174.090 -0.086 0.000 1.198 6 c CA -1.112 55.199 56.329 -0.030 0.000 2.279 6 c CB 0.139 42.587 42.510 -0.105 0.000 2.334 6 c HN 0.460 nan 8.230 nan 0.000 0.559 7 P HA 0.073 nan 4.420 nan 0.000 0.272 7 P C 0.915 178.177 177.300 -0.063 0.000 1.248 7 P CA -0.285 62.751 63.100 -0.107 0.000 0.799 7 P CB 0.301 31.922 31.700 -0.132 0.000 0.997 8 L N 0.165 121.363 121.223 -0.041 0.000 2.131 8 L HA -0.149 4.191 4.340 -0.000 0.000 0.210 8 L C 2.281 179.130 176.870 -0.035 0.000 1.092 8 L CA 2.391 57.214 54.840 -0.029 0.000 0.759 8 L CB -1.801 40.243 42.059 -0.025 0.000 0.903 8 L HN 0.486 nan 8.230 nan 0.000 0.435 9 S N -0.746 114.929 115.700 -0.041 0.000 2.353 9 S HA -0.236 4.234 4.470 -0.000 0.000 0.222 9 S C 1.630 176.149 174.600 -0.136 0.000 1.035 9 S CA 1.134 59.290 58.200 -0.074 0.000 1.025 9 S CB -0.782 62.387 63.200 -0.051 0.000 0.902 9 S HN 0.494 nan 8.310 nan 0.000 0.440 10 H N 1.599 120.533 119.070 -0.226 0.000 2.566 10 H HA 0.419 4.975 4.556 -0.000 0.000 0.280 10 H C -0.483 174.819 175.328 -0.043 0.000 1.042 10 H CA 0.034 55.960 56.048 -0.203 0.000 1.168 10 H CB -0.546 28.951 29.762 -0.442 0.000 1.340 10 H HN 0.419 nan 8.280 nan 0.000 0.597 11 D N 0.114 120.533 120.400 0.031 0.000 2.339 11 D HA 0.207 4.847 4.640 -0.000 0.000 0.256 11 D C 1.204 177.523 176.300 0.033 0.000 1.214 11 D CA 0.820 54.838 54.000 0.031 0.000 0.877 11 D CB 0.181 40.982 40.800 0.002 0.000 1.111 11 D HN 0.508 nan 8.370 nan 0.000 0.478 12 G N 3.625 112.452 108.800 0.044 0.000 2.136 12 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.242 12 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.242 12 G C 0.697 175.626 174.900 0.048 0.000 0.989 12 G CA 0.547 45.658 45.100 0.018 0.000 0.682 12 G HN 0.647 nan 8.290 nan 0.000 0.522 13 Y N 0.020 120.300 120.300 -0.032 0.000 2.314 13 Y HA 0.244 4.794 4.550 -0.000 0.000 0.293 13 Y C 1.793 177.688 175.900 -0.007 0.000 1.129 13 Y CA 1.164 59.247 58.100 -0.027 0.000 1.201 13 Y CB 0.217 38.689 38.460 0.021 0.000 0.999 13 Y HN 0.367 nan 8.280 nan 0.000 0.541 14 c N 3.101 121.598 118.600 -0.171 0.000 2.330 14 c HA 0.484 5.054 4.570 -0.000 0.000 0.344 14 c C 0.154 174.149 174.090 -0.159 0.000 1.273 14 c CA -1.284 54.898 56.329 -0.245 0.000 1.879 14 c CB -0.143 42.297 42.510 -0.117 0.000 2.376 14 c HN 0.317 nan 8.230 nan 0.000 0.534 15 L N 3.177 124.299 121.223 -0.169 0.000 2.376 15 L HA 0.500 4.840 4.340 -0.000 0.000 0.267 15 L C 0.722 177.506 176.870 -0.144 0.000 1.035 15 L CA -0.594 54.144 54.840 -0.170 0.000 0.800 15 L CB 0.205 42.168 42.059 -0.159 0.000 1.290 15 L HN 0.723 nan 8.230 nan 0.000 0.462 16 H N 1.151 120.047 119.070 -0.290 0.000 2.692 16 H HA -0.179 4.377 4.556 -0.000 0.000 0.316 16 H C -0.390 174.762 175.328 -0.294 0.000 1.176 16 H CA 0.673 56.457 56.048 -0.439 0.000 1.142 16 H CB -1.257 27.900 29.762 -1.008 0.000 1.475 16 H HN 0.735 nan 8.280 nan 0.000 0.423 17 D N -2.100 118.231 120.400 -0.115 0.000 2.911 17 D HA -0.135 4.505 4.640 -0.000 0.000 0.227 17 D C 1.154 177.437 176.300 -0.029 0.000 1.164 17 D CA 1.595 55.561 54.000 -0.056 0.000 0.782 17 D CB -1.137 39.646 40.800 -0.029 0.000 1.094 17 D HN 0.799 nan 8.370 nan 0.000 0.425 18 G N -0.439 108.337 108.800 -0.040 0.000 2.537 18 G HA2 0.521 4.481 3.960 -0.000 0.000 0.273 18 G HA3 0.521 4.481 3.960 -0.000 0.000 0.273 18 G C 0.265 175.165 174.900 0.000 0.000 1.189 18 G CA -0.113 44.978 45.100 -0.014 0.000 0.881 18 G HN 0.477 nan 8.290 nan 0.000 0.535 19 V N -1.294 118.635 119.914 0.025 0.000 2.448 19 V HA 0.525 4.645 4.120 -0.000 0.000 0.295 19 V C 0.457 176.600 176.094 0.081 0.000 1.025 19 V CA -1.643 60.685 62.300 0.047 0.000 0.859 19 V CB 0.403 32.254 31.823 0.047 0.000 0.988 19 V HN 0.891 nan 8.190 nan 0.000 0.431 20 c N 7.917 126.587 118.600 0.116 0.000 2.652 20 c HA 0.749 5.319 4.570 -0.000 0.000 0.412 20 c C 0.263 174.459 174.090 0.177 0.000 1.294 20 c CA -0.249 56.197 56.329 0.195 0.000 2.127 20 c CB -0.537 42.119 42.510 0.242 0.000 2.691 20 c HN 1.103 nan 8.230 nan 0.000 0.615 21 M N 5.575 125.306 119.600 0.218 0.000 2.371 21 M HA 0.363 4.843 4.480 -0.000 0.000 0.287 21 M C -1.494 174.959 176.300 0.255 0.000 1.149 21 M CA -0.747 54.671 55.300 0.196 0.000 0.929 21 M CB 1.618 34.289 32.600 0.117 0.000 1.683 21 M HN 0.682 nan 8.290 nan 0.000 0.470 22 Y N 3.816 124.182 120.300 0.111 0.000 2.425 22 Y HA 0.588 5.138 4.550 -0.000 0.000 0.347 22 Y C -0.960 174.893 175.900 -0.078 0.000 0.976 22 Y CA -0.831 57.258 58.100 -0.017 0.000 1.190 22 Y CB 0.670 39.126 38.460 -0.007 0.000 1.136 22 Y HN 0.717 nan 8.280 nan 0.000 0.517 23 I N 7.904 128.090 120.570 -0.640 0.000 2.278 23 I HA 0.053 4.223 4.170 -0.000 0.000 0.296 23 I C 1.082 176.649 176.117 -0.916 0.000 1.121 23 I CA 0.074 61.035 61.300 -0.564 0.000 1.267 23 I CB 0.593 38.404 38.000 -0.316 0.000 1.447 23 I HN 0.739 nan 8.210 nan 0.000 0.509 24 E N 5.007 124.713 120.200 -0.824 0.000 2.204 24 E HA -0.214 4.136 4.350 -0.000 0.000 0.195 24 E C 2.001 178.421 176.600 -0.299 0.000 0.990 24 E CA 1.152 57.198 56.400 -0.589 0.000 0.821 24 E CB 0.023 29.653 29.700 -0.117 0.000 0.750 24 E HN 0.713 nan 8.360 nan 0.000 0.477 25 A N 1.590 124.265 122.820 -0.242 0.000 1.940 25 A HA -0.084 4.236 4.320 -0.000 0.000 0.219 25 A C 2.153 179.651 177.584 -0.143 0.000 1.176 25 A CA 1.259 53.208 52.037 -0.147 0.000 0.631 25 A CB -0.378 18.553 19.000 -0.115 0.000 0.814 25 A HN 0.309 nan 8.150 nan 0.000 0.446 26 L N -1.851 119.254 121.223 -0.196 0.000 2.766 26 L HA 0.153 4.493 4.340 -0.000 0.000 0.242 26 L C 0.332 177.097 176.870 -0.175 0.000 1.136 26 L CA 0.343 55.092 54.840 -0.152 0.000 0.933 26 L CB 0.196 42.179 42.059 -0.128 0.000 1.241 26 L HN 0.373 nan 8.230 nan 0.000 0.522 27 D N 1.330 121.562 120.400 -0.279 0.000 2.699 27 D HA -0.182 4.458 4.640 -0.000 0.000 0.239 27 D C -0.050 176.110 176.300 -0.234 0.000 1.136 27 D CA 0.889 54.757 54.000 -0.219 0.000 0.668 27 D CB -0.384 40.387 40.800 -0.048 0.000 1.060 27 D HN 0.130 nan 8.370 nan 0.000 0.429 28 K N -0.447 119.715 120.400 -0.396 0.000 2.433 28 K HA 0.663 4.983 4.320 -0.000 0.000 0.252 28 K C -0.986 175.349 176.600 -0.442 0.000 1.015 28 K CA -0.538 55.564 56.287 -0.308 0.000 0.860 28 K CB 1.077 33.495 32.500 -0.137 0.000 1.359 28 K HN 0.056 nan 8.250 nan 0.000 0.452 29 Y N 0.141 120.415 120.300 -0.043 0.000 2.352 29 Y HA 0.711 5.261 4.550 -0.000 0.000 0.339 29 Y C -0.028 175.916 175.900 0.073 0.000 0.992 29 Y CA -0.856 57.214 58.100 -0.049 0.000 1.100 29 Y CB 2.133 40.388 38.460 -0.342 0.000 1.192 29 Y HN 0.583 nan 8.280 nan 0.000 0.458 30 A N 1.385 124.375 122.820 0.282 0.000 2.486 30 A HA 0.831 5.151 4.320 -0.000 0.000 0.289 30 A C -1.493 176.264 177.584 0.289 0.000 1.176 30 A CA -0.687 51.520 52.037 0.284 0.000 0.757 30 A CB 0.846 19.930 19.000 0.139 0.000 1.337 30 A HN 0.776 nan 8.150 nan 0.000 0.423 31 c N 0.687 119.403 118.600 0.194 0.000 2.411 31 c HA 0.622 5.192 4.570 -0.000 0.000 0.330 31 c C 0.261 174.390 174.090 0.065 0.000 1.224 31 c CA -0.537 55.850 56.329 0.097 0.000 1.770 31 c CB 0.869 43.356 42.510 -0.039 0.000 2.297 31 c HN 0.800 nan 8.230 nan 0.000 0.507 32 N N 1.619 120.352 118.700 0.056 0.000 2.955 32 N HA 0.297 5.037 4.740 -0.000 0.000 0.242 32 N C -0.346 175.187 175.510 0.038 0.000 1.123 32 N CA -0.246 52.831 53.050 0.045 0.000 0.949 32 N CB 0.038 38.552 38.487 0.046 0.000 1.214 32 N HN 0.718 nan 8.380 nan 0.000 0.504 33 c N 1.279 119.902 118.600 0.038 0.000 2.703 33 c HA 0.225 4.795 4.570 -0.000 0.000 0.411 33 c C 1.358 175.493 174.090 0.075 0.000 1.290 33 c CA -1.292 55.068 56.329 0.052 0.000 2.054 33 c CB -0.575 41.980 42.510 0.075 0.000 2.732 33 c HN 0.503 nan 8.230 nan 0.000 0.650 34 V N 2.009 121.985 119.914 0.102 0.000 2.924 34 V HA 0.377 4.497 4.120 -0.000 0.000 0.305 34 V C 0.282 176.479 176.094 0.172 0.000 1.073 34 V CA -0.498 61.880 62.300 0.130 0.000 1.098 34 V CB 0.374 32.284 31.823 0.146 0.000 1.000 34 V HN 0.636 nan 8.190 nan 0.000 0.484 35 V N 4.942 124.926 119.914 0.117 0.000 2.539 35 V HA 0.438 4.558 4.120 -0.000 0.000 0.300 35 V C 1.615 177.748 176.094 0.066 0.000 1.019 35 V CA 1.544 63.883 62.300 0.064 0.000 1.160 35 V CB -0.524 31.322 31.823 0.038 0.000 0.901 35 V HN 1.772 nan 8.190 nan 0.000 0.481 36 G N 4.192 112.975 108.800 -0.028 0.000 2.192 36 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.193 36 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.193 36 G C -0.351 174.315 174.900 -0.389 0.000 0.999 36 G CA -0.356 44.638 45.100 -0.178 0.000 0.659 36 G HN 0.638 nan 8.290 nan 0.000 0.503 37 Y N 0.883 121.170 120.300 -0.023 0.000 2.338 37 Y HA 0.672 5.222 4.550 -0.000 0.000 0.333 37 Y C 0.747 176.640 175.900 -0.011 0.000 0.968 37 Y CA -0.895 57.171 58.100 -0.057 0.000 1.123 37 Y CB 1.269 39.651 38.460 -0.130 0.000 1.165 37 Y HN 0.415 nan 8.280 nan 0.000 0.452 38 I N 0.006 120.665 120.570 0.149 0.000 3.100 38 I HA 1.082 5.252 4.170 -0.000 0.000 0.312 38 I C 0.329 176.542 176.117 0.160 0.000 1.063 38 I CA -1.033 60.347 61.300 0.133 0.000 1.031 38 I CB 2.126 40.197 38.000 0.119 0.000 1.243 38 I HN 0.687 nan 8.210 nan 0.000 0.483 39 G N 1.621 110.507 108.800 0.144 0.000 2.617 39 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.686 39 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.686 39 G C -0.104 174.827 174.900 0.053 0.000 1.214 39 G CA 0.084 45.266 45.100 0.137 0.000 0.796 39 G HN 1.088 nan 8.290 nan 0.000 0.654 40 E N -0.199 120.033 120.200 0.052 0.000 2.209 40 E HA -0.114 4.236 4.350 -0.000 0.000 0.196 40 E C 1.963 178.523 176.600 -0.067 0.000 0.993 40 E CA 1.318 57.743 56.400 0.041 0.000 0.819 40 E CB -0.014 29.742 29.700 0.092 0.000 0.745 40 E HN 0.481 nan 8.360 nan 0.000 0.477 41 R N -1.212 119.200 120.500 -0.146 0.000 2.577 41 R HA 0.197 4.537 4.340 -0.000 0.000 0.344 41 R C -0.058 176.126 176.300 -0.194 0.000 1.037 41 R CA 0.299 56.211 56.100 -0.315 0.000 1.102 41 R CB 0.252 30.343 30.300 -0.349 0.000 1.313 41 R HN 0.183 nan 8.270 nan 0.000 0.561 42 c N 2.207 120.754 118.600 -0.088 0.000 4.365 42 c HA -0.132 4.438 4.570 -0.000 0.000 0.299 42 c C 2.154 176.245 174.090 0.001 0.000 1.409 42 c CA 0.958 57.282 56.329 -0.008 0.000 2.007 42 c CB -2.137 40.365 42.510 -0.013 0.000 1.264 42 c HN 0.622 nan 8.230 nan 0.000 0.777 43 Q N -0.684 119.042 119.800 -0.124 0.000 2.331 43 Q HA 0.007 4.347 4.340 -0.000 0.000 0.203 43 Q C 0.247 176.107 176.000 -0.234 0.000 0.944 43 Q CA 1.297 56.963 55.803 -0.228 0.000 0.892 43 Q CB 0.073 28.509 28.738 -0.503 0.000 0.983 43 Q HN 0.826 nan 8.270 nan 0.000 0.482 44 Y N 1.266 121.626 120.300 0.100 0.000 2.341 44 Y HA 0.461 5.011 4.550 0.000 0.000 0.337 44 Y C 0.216 176.147 175.900 0.051 0.000 1.014 44 Y CA -1.446 56.697 58.100 0.072 0.000 1.111 44 Y CB 1.401 39.884 38.460 0.039 0.000 1.194 44 Y HN -0.087 nan 8.280 nan 0.000 0.462 45 R N 2.023 122.615 120.500 0.153 0.000 2.442 45 R HA 0.017 4.357 4.340 -0.000 0.000 0.291 45 R C -0.372 175.876 176.300 -0.088 0.000 1.069 45 R CA -0.133 55.883 56.100 -0.139 0.000 1.022 45 R CB 0.207 30.431 30.300 -0.126 0.000 0.976 45 R HN 0.557 nan 8.270 nan 0.000 0.443 46 D N 5.166 125.473 120.400 -0.155 0.000 2.597 46 D HA -0.022 4.618 4.640 -0.000 0.000 0.228 46 D C 0.818 177.080 176.300 -0.063 0.000 1.120 46 D CA 0.219 54.196 54.000 -0.039 0.000 1.083 46 D CB -0.026 40.805 40.800 0.052 0.000 1.116 46 D HN 0.612 nan 8.370 nan 0.000 0.487 47 L N 1.851 123.021 121.223 -0.090 0.000 2.189 47 L HA -0.216 4.124 4.340 -0.000 0.000 0.214 47 L C 2.301 179.065 176.870 -0.176 0.000 1.097 47 L CA 1.166 55.945 54.840 -0.101 0.000 0.764 47 L CB -0.361 41.644 42.059 -0.089 0.000 0.900 47 L HN 0.331 nan 8.230 nan 0.000 0.436 48 K N -1.285 118.914 120.400 -0.335 0.000 2.522 48 K HA -0.036 4.284 4.320 -0.000 0.000 0.194 48 K C -0.745 175.264 176.600 -0.986 0.000 1.026 48 K CA 0.042 55.933 56.287 -0.659 0.000 1.119 48 K CB -0.070 31.940 32.500 -0.816 0.000 0.856 48 K HN 0.210 nan 8.250 nan 0.000 0.513 49 W N 0.789 122.038 121.300 -0.084 0.000 2.934 49 W HA 0.245 4.905 4.660 -0.000 0.000 0.333 49 W C -1.285 175.249 176.519 0.023 0.000 1.035 49 W CA -0.672 56.587 57.345 -0.142 0.000 1.256 49 W CB 0.736 29.982 29.460 -0.356 0.000 1.306 49 W HN -0.017 nan 8.180 nan 0.000 0.430 50 W N 3.123 124.515 121.300 0.152 0.000 3.098 50 W HA -0.198 4.462 4.660 -0.000 0.000 0.452 50 W C 0.630 177.159 176.519 0.016 0.000 1.839 50 W CA 0.077 57.467 57.345 0.075 0.000 0.464 50 W CB -1.581 27.923 29.460 0.072 0.000 2.860 50 W HN 0.763 nan 8.180 nan 0.000 0.426 51 E N 0.000 120.313 120.200 0.189 0.000 0.000 51 E HA 0.000 4.350 4.350 -0.000 0.000 0.000 51 E CA 0.000 56.456 56.400 0.092 0.000 0.000 51 E CB 0.000 29.744 29.700 0.073 0.000 0.000 51 E HN 0.000 nan 8.360 nan 0.000 0.000