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 3a0h_1_T DATA FIRST_RESID 1 DATA SEQUENCE METITYVFIF ACIIALFFFA IFFREPPRIT 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.240 176.300 -0.100 0.000 1.140 1 M CA 0.000 55.267 55.300 -0.055 0.000 0.988 1 M CB 0.000 32.568 32.600 -0.054 0.000 1.302 2 E N 1.421 121.550 120.200 -0.119 0.000 2.209 2 E HA -0.115 4.235 4.350 -0.000 0.000 0.196 2 E C 1.450 177.789 176.600 -0.434 0.000 0.993 2 E CA 2.309 58.536 56.400 -0.288 0.000 0.819 2 E CB -1.082 28.494 29.700 -0.207 0.000 0.745 2 E HN 0.804 nan 8.360 nan 0.000 0.477 3 T N -0.856 113.672 114.554 -0.043 0.000 3.113 3 T HA 0.002 4.352 4.350 -0.000 0.000 0.263 3 T C 1.702 176.455 174.700 0.088 0.000 1.143 3 T CA 0.703 62.930 62.100 0.211 0.000 1.090 3 T CB -0.310 68.683 68.868 0.208 0.000 0.922 3 T HN 0.350 nan 8.240 nan 0.000 0.521 4 I N 0.758 121.313 120.570 -0.026 0.000 2.494 4 I HA 0.010 4.179 4.170 -0.000 0.000 0.250 4 I C 1.796 177.917 176.117 0.006 0.000 1.112 4 I CA 1.199 62.498 61.300 -0.001 0.000 1.438 4 I CB -1.605 36.373 38.000 -0.036 0.000 1.111 4 I HN 0.097 nan 8.210 nan 0.000 0.431 5 T N 1.844 116.321 114.554 -0.128 0.000 2.737 5 T HA -0.203 4.147 4.350 -0.000 0.000 0.269 5 T C 1.750 176.434 174.700 -0.026 0.000 1.040 5 T CA 2.258 64.281 62.100 -0.128 0.000 1.142 5 T CB -0.493 68.183 68.868 -0.320 0.000 0.861 5 T HN 0.430 nan 8.240 nan 0.000 0.456 6 Y N 0.537 120.897 120.300 0.101 0.000 2.153 6 Y HA 0.036 4.587 4.550 0.000 0.000 0.289 6 Y C 2.594 178.580 175.900 0.142 0.000 1.127 6 Y CA -0.259 57.906 58.100 0.108 0.000 1.131 6 Y CB -1.106 37.403 38.460 0.081 0.000 0.995 6 Y HN -0.016 nan 8.280 nan 0.000 0.505 7 V N -0.093 119.971 119.914 0.251 0.000 2.626 7 V HA -0.266 3.853 4.120 -0.000 0.000 0.252 7 V C 2.087 178.286 176.094 0.175 0.000 1.067 7 V CA 1.566 63.954 62.300 0.147 0.000 1.081 7 V CB -0.837 31.010 31.823 0.041 0.000 0.686 7 V HN 0.408 nan 8.190 nan 0.000 0.468 8 F N 0.406 120.375 119.950 0.033 0.000 2.128 8 F HA -0.101 4.426 4.527 0.000 0.000 0.295 8 F C 2.000 177.812 175.800 0.020 0.000 1.100 8 F CA 1.459 59.461 58.000 0.002 0.000 1.260 8 F CB -0.218 38.763 39.000 -0.030 0.000 1.009 8 F HN 0.058 nan 8.300 nan 0.000 0.476 9 I N -0.583 119.969 120.570 -0.032 0.000 2.058 9 I HA -0.324 3.846 4.170 -0.000 0.000 0.235 9 I C 2.367 178.399 176.117 -0.141 0.000 1.053 9 I CA 1.779 62.970 61.300 -0.183 0.000 1.313 9 I CB -0.826 37.179 38.000 0.008 0.000 1.039 9 I HN 0.172 nan 8.210 nan 0.000 0.396 10 F N 1.563 121.437 119.950 -0.126 0.000 2.101 10 F HA -0.413 4.114 4.527 -0.000 0.000 0.298 10 F C 2.280 177.964 175.800 -0.194 0.000 1.076 10 F CA 1.860 59.788 58.000 -0.120 0.000 1.248 10 F CB -0.601 38.374 39.000 -0.041 0.000 0.999 10 F HN 0.121 nan 8.300 nan 0.000 0.488 11 A N -1.256 121.653 122.820 0.147 0.000 1.835 11 A HA -0.140 4.180 4.320 -0.000 0.000 0.213 11 A C 2.357 179.797 177.584 -0.240 0.000 1.210 11 A CA 1.153 53.185 52.037 -0.009 0.000 0.605 11 A CB -1.614 17.364 19.000 -0.036 0.000 0.860 11 A HN 0.511 nan 8.150 nan 0.000 0.447 12 C N -0.267 118.776 119.300 -0.429 0.000 2.397 12 C HA -0.179 4.281 4.460 -0.000 0.000 0.282 12 C C 2.549 177.270 174.990 -0.448 0.000 1.252 12 C CA 1.290 60.015 59.018 -0.488 0.000 1.811 12 C CB -1.567 25.746 27.740 -0.712 0.000 2.027 12 C HN 0.576 nan 8.230 nan 0.000 0.503 13 I N -0.409 119.886 120.570 -0.459 0.000 2.353 13 I HA -0.164 4.005 4.170 -0.000 0.000 0.248 13 I C 2.347 177.910 176.117 -0.922 0.000 1.119 13 I CA 1.308 62.239 61.300 -0.615 0.000 1.417 13 I CB -0.396 37.239 38.000 -0.608 0.000 1.078 13 I HN 0.339 nan 8.210 nan 0.000 0.421 14 I N 0.762 120.959 120.570 -0.622 0.000 2.361 14 I HA -0.269 3.901 4.170 -0.000 0.000 0.251 14 I C 2.456 178.415 176.117 -0.262 0.000 1.133 14 I CA 1.305 62.355 61.300 -0.418 0.000 1.413 14 I CB 0.034 37.989 38.000 -0.075 0.000 1.073 14 I HN 0.173 nan 8.210 nan 0.000 0.424 15 A N -0.251 122.376 122.820 -0.321 0.000 2.123 15 A HA -0.043 4.277 4.320 -0.000 0.000 0.214 15 A C 1.901 179.290 177.584 -0.324 0.000 1.152 15 A CA 0.453 52.315 52.037 -0.292 0.000 0.728 15 A CB -0.325 18.439 19.000 -0.393 0.000 0.814 15 A HN 0.418 nan 8.150 nan 0.000 0.464 16 L N -1.543 119.462 121.223 -0.364 0.000 2.554 16 L HA 0.224 4.563 4.340 -0.000 0.000 0.226 16 L C 1.651 178.536 176.870 0.025 0.000 1.137 16 L CA 1.094 55.788 54.840 -0.242 0.000 0.863 16 L CB -0.499 41.394 42.059 -0.277 0.000 0.985 16 L HN 0.519 nan 8.230 nan 0.000 0.451 17 F N -3.049 116.855 119.950 -0.078 0.000 2.262 17 F HA -0.148 4.379 4.527 0.000 0.000 0.292 17 F C 2.121 177.895 175.800 -0.044 0.000 1.081 17 F CA -0.045 57.922 58.000 -0.055 0.000 1.355 17 F CB -0.151 38.809 39.000 -0.066 0.000 1.069 17 F HN 0.069 nan 8.300 nan 0.000 0.506 18 F N 1.412 121.349 119.950 -0.022 0.000 2.000 18 F HA -0.290 4.237 4.527 -0.000 0.000 0.296 18 F C 2.195 177.999 175.800 0.006 0.000 1.159 18 F CA 1.456 59.366 58.000 -0.150 0.000 1.183 18 F CB -1.194 37.763 39.000 -0.073 0.000 0.959 18 F HN -0.132 nan 8.300 nan 0.000 0.490 19 F N 0.288 120.136 119.950 -0.171 0.000 2.063 19 F HA -0.300 4.227 4.527 -0.000 0.000 0.298 19 F C 2.596 178.361 175.800 -0.058 0.000 1.109 19 F CA 0.693 58.548 58.000 -0.241 0.000 1.212 19 F CB -1.159 37.778 39.000 -0.105 0.000 0.973 19 F HN 0.130 nan 8.300 nan 0.000 0.480 20 A N 0.103 123.052 122.820 0.216 0.000 2.131 20 A HA -0.124 4.196 4.320 -0.000 0.000 0.220 20 A C 1.938 179.606 177.584 0.140 0.000 1.158 20 A CA 1.473 53.609 52.037 0.164 0.000 0.665 20 A CB -0.899 18.194 19.000 0.155 0.000 0.795 20 A HN 0.525 nan 8.150 nan 0.000 0.460 21 I N -3.230 117.414 120.570 0.123 0.000 2.947 21 I HA 0.083 4.253 4.170 -0.000 0.000 0.263 21 I C 1.535 177.937 176.117 0.474 0.000 1.130 21 I CA 0.424 61.851 61.300 0.212 0.000 1.448 21 I CB -0.069 38.015 38.000 0.140 0.000 1.222 21 I HN 0.171 nan 8.210 nan 0.000 0.453 22 F N -0.045 119.881 119.950 -0.040 0.000 2.656 22 F HA 0.235 4.762 4.527 -0.000 0.000 0.291 22 F C 1.474 177.465 175.800 0.319 0.000 1.122 22 F CA 0.184 58.194 58.000 0.017 0.000 1.427 22 F CB -0.435 38.442 39.000 -0.205 0.000 1.125 22 F HN -0.067 nan 8.300 nan 0.000 0.583 23 F N 0.836 120.770 119.950 -0.026 0.000 2.805 23 F HA 0.232 4.759 4.527 -0.000 0.000 0.317 23 F C 0.515 176.299 175.800 -0.027 0.000 1.146 23 F CA -1.156 56.784 58.000 -0.100 0.000 1.265 23 F CB 0.137 38.973 39.000 -0.274 0.000 0.992 23 F HN -0.246 nan 8.300 nan 0.000 0.511 24 R N 0.445 121.060 120.500 0.192 0.000 2.582 24 R HA 0.117 4.457 4.340 -0.000 0.000 0.271 24 R C -0.199 176.147 176.300 0.076 0.000 1.078 24 R CA -0.368 55.808 56.100 0.127 0.000 1.127 24 R CB 0.213 30.584 30.300 0.118 0.000 1.038 24 R HN 0.179 nan 8.270 nan 0.000 0.500 25 E N 3.726 123.961 120.200 0.059 0.000 2.265 25 E HA 0.090 4.440 4.350 -0.000 0.000 0.272 25 E C -1.601 175.012 176.600 0.023 0.000 1.067 25 E CA -1.859 54.560 56.400 0.032 0.000 0.900 25 E CB 0.460 30.178 29.700 0.029 0.000 1.017 25 E HN 0.550 nan 8.360 nan 0.000 0.431 26 P HA 0.098 nan 4.420 nan 0.000 0.270 26 P C -2.514 174.786 177.300 -0.000 0.000 1.223 26 P CA -1.149 61.951 63.100 -0.000 0.000 0.785 26 P CB 0.103 31.794 31.700 -0.016 0.000 0.923 27 P HA 0.229 nan 4.420 nan 0.000 0.286 27 P C -0.361 176.936 177.300 -0.006 0.000 1.321 27 P CA -0.212 62.888 63.100 -0.001 0.000 0.790 27 P CB 0.561 32.261 31.700 -0.001 0.000 0.897 28 R N 4.096 124.593 120.500 -0.005 0.000 2.230 28 R HA 0.343 4.683 4.340 -0.000 0.000 0.337 28 R C 0.366 176.662 176.300 -0.007 0.000 1.063 28 R CA -0.811 55.285 56.100 -0.008 0.000 0.935 28 R CB 0.276 30.571 30.300 -0.008 0.000 1.121 28 R HN 0.556 nan 8.270 nan 0.000 0.486 29 I N 3.293 123.858 120.570 -0.008 0.000 2.577 29 I HA -0.005 4.165 4.170 -0.000 0.000 0.299 29 I C 0.364 176.477 176.117 -0.007 0.000 1.157 29 I CA 0.644 61.940 61.300 -0.007 0.000 1.418 29 I CB -0.433 37.562 38.000 -0.008 0.000 1.467 29 I HN 0.287 nan 8.210 nan 0.000 0.624 30 T N 0.000 114.551 114.554 -0.006 0.000 3.816 30 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 30 T CA 0.000 62.097 62.100 -0.005 0.000 1.349 30 T CB 0.000 68.865 68.868 -0.005 0.000 0.612 30 T HN 0.000 nan 8.240 nan 0.000 0.658