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 1y7j_1_A DATA FIRST_RESID 93 DATA SEQUENCE cVATRNScKP PAPAccDPcA ScYcRFFRSA cYcRVLSLNc 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 93 c HA 0.000 4.575 4.570 0.008 0.000 0.325 93 c C 0.000 174.096 174.090 0.010 0.000 1.270 93 c CA 0.000 56.334 56.329 0.009 0.000 1.963 93 c CB 0.000 42.517 42.510 0.011 0.000 2.134 94 V N 1.822 121.745 119.914 0.015 0.000 3.012 94 V HA 0.249 4.375 4.120 0.011 0.000 0.307 94 V C -0.822 175.285 176.094 0.021 0.000 1.166 94 V CA -0.123 62.187 62.300 0.017 0.000 0.974 94 V CB 2.710 34.548 31.823 0.025 0.000 1.040 94 V HN 0.054 8.253 8.190 0.016 0.000 0.428 95 A N 4.763 127.593 122.820 0.017 0.000 3.129 95 A HA 0.126 4.458 4.320 0.020 0.000 0.200 95 A C -1.007 176.603 177.584 0.043 0.000 1.924 95 A CA 1.090 53.139 52.037 0.019 0.000 0.781 95 A CB 0.722 19.723 19.000 0.001 0.000 1.283 95 A HN 0.120 8.276 8.150 0.010 0.000 0.467 96 T N -3.184 111.394 114.554 0.041 0.000 4.469 96 T HA 0.034 4.551 4.350 0.154 -0.074 0.289 96 T C -1.779 172.946 174.700 0.043 0.000 0.921 96 T CA 0.301 62.467 62.100 0.110 0.000 1.040 96 T CB 0.332 69.275 68.868 0.126 0.000 0.995 96 T HN -0.100 8.143 8.240 0.005 0.000 0.461 97 R N -0.122 120.338 120.500 -0.067 0.000 2.579 97 R HA 0.119 4.020 4.340 -0.731 0.000 0.386 97 R C -2.245 173.964 176.300 -0.152 0.000 1.065 97 R CA -0.361 55.555 56.100 -0.307 0.000 1.143 97 R CB 0.436 30.565 30.300 -0.285 0.000 1.357 97 R HN -0.312 7.950 8.270 -0.015 0.000 0.644 98 N N -1.041 117.668 118.700 0.015 0.000 2.295 98 N HA 0.109 4.850 4.740 0.003 0.000 0.293 98 N C -1.326 174.261 175.510 0.128 0.000 1.040 98 N CA -1.119 51.958 53.050 0.045 0.000 0.840 98 N CB 2.560 41.067 38.487 0.033 0.000 1.468 98 N HN -0.490 7.957 8.380 0.111 0.000 0.478 99 S N 4.297 120.056 115.700 0.099 0.000 2.548 99 S HA 0.519 5.276 4.470 0.146 -0.199 0.277 99 S C -0.263 174.376 174.600 0.065 0.000 1.315 99 S CA -0.133 58.129 58.200 0.103 0.000 1.050 99 S CB 0.440 63.685 63.200 0.076 0.000 0.918 99 S HN 0.118 8.462 8.310 0.058 0.000 0.497 100 c N 0.858 119.494 118.600 0.059 0.000 3.253 100 c HA 0.386 4.976 4.570 0.034 0.000 0.362 100 c C -2.308 171.803 174.090 0.035 0.000 1.487 100 c CA -1.155 55.199 56.329 0.042 0.000 1.179 100 c CB 2.926 45.461 42.510 0.042 0.000 1.660 100 c HN 0.414 8.682 8.230 0.064 0.000 0.438 101 K N 0.123 120.540 120.400 0.028 0.000 2.498 101 K HA 0.355 4.691 4.320 0.027 0.000 0.254 101 K C -2.361 174.251 176.600 0.021 0.000 0.933 101 K CA -2.930 53.372 56.287 0.024 0.000 0.806 101 K CB 2.757 35.269 32.500 0.020 0.000 1.301 101 K HN -0.182 8.084 8.250 0.026 0.000 0.432 102 P HA 0.349 4.778 4.420 0.015 0.000 0.276 102 P C -1.922 175.385 177.300 0.010 0.000 1.261 102 P CA -1.153 61.955 63.100 0.014 0.000 0.800 102 P CB -0.998 30.709 31.700 0.011 0.000 1.066 103 P HA -0.008 4.416 4.420 0.006 0.000 0.212 103 P C -0.739 176.567 177.300 0.010 0.000 1.179 103 P CA 0.683 63.788 63.100 0.007 0.000 0.898 103 P CB 0.538 32.240 31.700 0.004 0.000 0.775 104 A N -0.740 122.086 122.820 0.009 0.000 2.313 104 A HA 0.035 4.430 4.320 0.011 -0.068 0.261 104 A C -1.243 176.349 177.584 0.013 0.000 1.090 104 A CA -1.351 50.692 52.037 0.010 0.000 0.807 104 A CB -0.418 18.587 19.000 0.008 0.000 1.055 104 A HN -0.299 7.856 8.150 0.008 0.000 0.492 105 P HA -0.031 4.396 4.420 0.011 0.000 0.245 105 P C -1.137 176.171 177.300 0.014 0.000 1.212 105 P CA 0.250 63.358 63.100 0.013 0.000 0.774 105 P CB 0.025 31.732 31.700 0.013 0.000 0.999 106 A N -4.166 118.665 122.820 0.017 0.000 6.171 106 A HA -0.355 4.069 4.320 0.019 -0.092 0.224 106 A C -1.419 176.180 177.584 0.024 0.000 2.376 106 A CA 0.495 52.543 52.037 0.018 0.000 0.695 106 A CB -1.027 17.981 19.000 0.013 0.000 0.858 106 A HN -0.645 7.428 8.150 0.018 0.087 0.344 107 c N -0.349 118.265 118.600 0.025 0.000 3.471 107 c HA 0.411 5.000 4.570 0.032 0.000 0.191 107 c C 0.631 174.736 174.090 0.025 0.000 1.480 107 c CA -0.355 55.992 56.329 0.031 0.000 1.281 107 c CB -2.033 40.502 42.510 0.043 0.000 1.898 107 c HN 0.552 8.795 8.230 0.020 0.000 0.533 108 c N 0.158 118.769 118.600 0.019 0.000 5.885 108 c HA -0.404 4.174 4.570 0.013 0.000 0.328 108 c C 0.140 174.238 174.090 0.013 0.000 2.433 108 c CA 2.306 58.644 56.329 0.015 0.000 2.197 108 c CB -1.585 40.935 42.510 0.016 0.000 3.236 108 c HN 0.774 9.015 8.230 0.018 0.000 0.260 109 D N 2.071 122.479 120.400 0.014 0.000 2.264 109 D HA 0.266 4.912 4.640 0.008 0.000 0.249 109 D C -1.133 175.172 176.300 0.009 0.000 1.070 109 D CA -1.220 52.786 54.000 0.011 0.000 0.912 109 D CB 0.494 41.301 40.800 0.011 0.000 1.193 109 D HN -0.060 8.280 8.370 0.018 0.041 0.427 110 P HA -0.042 4.380 4.420 0.004 0.000 0.245 110 P C -0.946 176.353 177.300 -0.002 0.000 1.212 110 P CA 0.733 63.834 63.100 0.002 0.000 0.774 110 P CB -0.004 31.696 31.700 -0.000 0.000 0.999 111 c N -3.015 115.585 118.600 -0.001 0.000 3.070 111 c HA 0.134 4.696 4.570 -0.013 0.000 0.280 111 c C -1.042 173.047 174.090 -0.002 0.000 1.264 111 c CA -1.752 54.573 56.329 -0.006 0.000 1.690 111 c CB -1.705 40.801 42.510 -0.007 0.000 2.049 111 c HN 0.039 8.180 8.230 0.003 0.091 0.636 112 A N 1.454 124.280 122.820 0.009 0.000 2.260 112 A HA 0.302 4.823 4.320 0.023 -0.187 0.312 112 A C -2.247 175.351 177.584 0.024 0.000 1.321 112 A CA -0.496 51.554 52.037 0.022 0.000 0.928 112 A CB 0.060 19.079 19.000 0.031 0.000 1.158 112 A HN -0.476 7.498 8.150 0.010 0.182 0.542 113 S N 1.579 117.294 115.700 0.025 0.000 2.648 113 S HA 0.218 4.704 4.470 0.027 0.000 0.305 113 S C -1.166 173.466 174.600 0.054 0.000 1.094 113 S CA -0.849 57.368 58.200 0.029 0.000 0.983 113 S CB 3.315 66.520 63.200 0.008 0.000 1.101 113 S HN 0.166 8.410 8.310 0.023 0.080 0.514 114 c N 3.507 122.138 118.600 0.052 0.000 2.345 114 c HA 0.178 4.952 4.570 0.048 -0.175 0.349 114 c C -0.544 173.578 174.090 0.054 0.000 1.130 114 c CA -0.889 55.468 56.329 0.047 0.000 1.574 114 c CB -2.895 39.643 42.510 0.046 0.000 2.108 114 c HN 0.561 8.817 8.230 0.043 0.000 0.516 115 Y N 6.468 126.666 120.300 -0.171 0.000 2.633 115 Y HA 0.277 4.738 4.550 -0.148 0.000 0.339 115 Y C -2.504 173.160 175.900 -0.393 0.000 1.045 115 Y CA -2.298 55.678 58.100 -0.208 0.000 1.098 115 Y CB 3.799 42.163 38.460 -0.160 0.000 1.296 115 Y HN 0.679 8.958 8.280 -0.001 0.000 0.494 116 c N 1.716 119.500 118.600 -1.361 0.000 2.355 116 c HA 0.690 4.837 4.570 -1.007 -0.181 0.332 116 c C -0.428 172.845 174.090 -1.363 0.000 1.255 116 c CA -2.350 53.310 56.329 -1.115 0.000 1.792 116 c CB 1.708 43.864 42.510 -0.590 0.000 2.300 116 c HN 0.497 7.738 8.230 -1.648 0.000 0.515 117 R N 0.537 120.650 120.500 -0.645 0.000 2.531 117 R HA 0.157 4.293 4.340 -0.340 0.000 0.316 117 R C -0.846 175.372 176.300 -0.137 0.000 0.955 117 R CA -0.113 55.805 56.100 -0.303 0.000 1.120 117 R CB 0.845 31.105 30.300 -0.067 0.000 1.361 117 R HN 0.592 8.559 8.270 -0.506 0.000 0.534 118 F N 0.183 119.995 119.950 -0.230 0.000 2.572 118 F HA 0.349 4.801 4.527 -0.126 0.000 0.342 118 F C -0.469 175.222 175.800 -0.182 0.000 1.064 118 F CA -2.012 55.911 58.000 -0.127 0.000 1.008 118 F CB 2.791 41.814 39.000 0.038 0.000 1.303 118 F HN -0.592 7.689 8.300 -0.032 0.000 0.492 119 F N 1.205 121.162 119.950 0.012 0.000 2.731 119 F HA -0.015 4.513 4.527 0.001 0.000 0.304 119 F C -0.411 175.517 175.800 0.214 0.000 1.133 119 F CA 0.051 58.083 58.000 0.054 0.000 1.380 119 F CB 0.052 39.006 39.000 -0.078 0.000 1.079 119 F HN 0.131 8.208 8.300 -0.372 0.000 0.550 120 R N -1.388 119.417 120.500 0.509 0.000 2.393 120 R HA 0.078 4.565 4.340 0.246 0.000 0.244 120 R C -0.256 176.133 176.300 0.149 0.000 0.920 120 R CA -0.647 55.627 56.100 0.290 0.000 1.076 120 R CB -0.383 30.029 30.300 0.186 0.000 1.119 120 R HN -0.206 8.351 8.270 0.656 0.107 0.524 121 S N -2.657 113.111 115.700 0.112 0.000 3.358 121 S HA -0.456 3.990 4.470 -0.040 0.000 0.309 121 S C -1.590 173.011 174.600 0.002 0.000 1.247 121 S CA 0.985 59.197 58.200 0.019 0.000 0.961 121 S CB -0.246 62.973 63.200 0.032 0.000 1.074 121 S HN -0.700 7.617 8.310 0.134 0.073 0.625 122 A N -1.251 121.603 122.820 0.056 0.000 2.655 122 A HA -0.100 4.279 4.320 0.100 0.000 0.297 122 A C -0.841 176.745 177.584 0.004 0.000 1.461 122 A CA -0.288 51.823 52.037 0.124 0.000 1.146 122 A CB -0.834 18.295 19.000 0.215 0.000 1.108 122 A HN -0.184 7.977 8.150 0.110 0.055 0.550 123 c N 4.314 122.870 118.600 -0.072 0.000 2.325 123 c HA 0.333 4.725 4.570 -0.587 -0.174 0.347 123 c C -0.723 173.322 174.090 -0.074 0.000 1.263 123 c CA -1.477 54.696 56.329 -0.261 0.000 1.806 123 c CB -1.868 40.546 42.510 -0.160 0.000 2.405 123 c HN 0.080 8.307 8.230 -0.005 0.000 0.537 124 Y N -0.223 120.063 120.300 -0.024 0.000 2.829 124 Y HA 0.518 5.178 4.550 0.003 -0.108 0.322 124 Y C -0.906 175.012 175.900 0.029 0.000 1.357 124 Y CA -3.458 54.642 58.100 0.000 0.000 1.081 124 Y CB 0.843 39.294 38.460 -0.015 0.000 1.339 124 Y HN 0.894 8.470 8.280 -1.032 0.084 0.469 125 c N 1.172 119.929 118.600 0.262 0.000 2.465 125 c HA -0.202 4.540 4.570 0.112 -0.104 0.402 125 c C 0.089 174.299 174.090 0.200 0.000 1.448 125 c CA 2.102 58.535 56.329 0.173 0.000 1.589 125 c CB -2.571 40.019 42.510 0.134 0.000 2.535 125 c HN 0.126 8.518 8.230 0.270 0.000 0.600 126 R N 5.341 125.910 120.500 0.116 0.000 3.070 126 R HA 0.097 4.513 4.340 0.127 0.000 0.249 126 R C -1.499 174.843 176.300 0.070 0.000 1.124 126 R CA -0.060 56.106 56.100 0.110 0.000 1.111 126 R CB 3.175 33.532 30.300 0.096 0.000 1.268 126 R HN 0.275 8.517 8.270 0.088 0.081 0.466 127 V N 5.696 125.643 119.914 0.055 0.000 2.795 127 V HA 0.203 4.502 4.120 0.009 -0.173 0.243 127 V C 0.471 176.569 176.094 0.007 0.000 1.069 127 V CA 1.345 63.658 62.300 0.022 0.000 1.089 127 V CB 0.835 32.670 31.823 0.021 0.000 0.756 127 V HN 0.606 8.836 8.190 0.067 0.000 0.471 128 L N 1.006 122.246 121.223 0.029 0.000 3.632 128 L HA -0.236 4.126 4.340 0.037 0.000 0.510 128 L C -1.466 175.403 176.870 -0.002 0.000 1.299 128 L CA 1.222 56.074 54.840 0.019 0.000 0.829 128 L CB -1.042 41.024 42.059 0.010 0.000 1.559 128 L HN -0.173 8.086 8.230 0.048 0.000 0.857 129 S N -2.430 113.274 115.700 0.006 0.000 2.602 129 S HA 0.005 4.473 4.470 -0.002 0.000 0.301 129 S C -1.383 173.220 174.600 0.005 0.000 1.091 129 S CA -0.902 57.297 58.200 -0.001 0.000 0.895 129 S CB 1.329 64.522 63.200 -0.012 0.000 1.090 129 S HN -0.455 7.865 8.310 0.016 0.000 0.449 130 L N 0.925 122.151 121.223 0.005 0.000 2.084 130 L HA -0.049 4.297 4.340 0.010 0.000 0.202 130 L C 0.642 177.514 176.870 0.003 0.000 1.074 130 L CA 1.053 55.897 54.840 0.006 0.000 0.757 130 L CB 0.268 42.331 42.059 0.007 0.000 0.918 130 L HN 0.390 8.621 8.230 0.002 0.000 0.444 131 N N -0.199 118.501 118.700 0.000 0.000 3.193 131 N HA -0.016 4.724 4.740 0.000 0.000 0.312 131 N C -1.269 174.239 175.510 -0.003 0.000 1.261 131 N CA 0.631 53.681 53.050 -0.001 0.000 1.208 131 N CB -1.364 37.121 38.487 -0.003 0.000 1.471 131 N HN 0.233 8.613 8.380 -0.001 0.000 0.548 132 c N 0.000 118.599 118.600 -0.001 0.000 2.653 132 c HA 0.000 4.567 4.570 -0.005 0.000 0.325 132 c CA 0.000 56.327 56.329 -0.003 0.000 1.963 132 c CB 0.000 42.506 42.510 -0.006 0.000 2.134 132 c HN 0.000 8.162 8.230 0.001 0.069 0.568