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 1s5l_1_T DATA FIRST_RESID 1 DATA SEQUENCE METITYVFIF ACIIALFFFA IFFREPPRIT K 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 0.000 176.231 176.300 -0.116 0.000 1.140 1 M CA 0.000 55.257 55.300 -0.071 0.000 0.988 1 M CB 0.000 32.558 32.600 -0.070 0.000 1.302 2 E N 1.574 121.722 120.200 -0.087 0.000 2.160 2 E HA -0.107 4.243 4.350 -0.000 0.000 0.195 2 E C 0.924 177.365 176.600 -0.266 0.000 0.991 2 E CA 2.222 58.531 56.400 -0.153 0.000 0.810 2 E CB 0.159 29.886 29.700 0.045 0.000 0.742 2 E HN 0.695 nan 8.360 nan 0.000 0.466 3 T N 1.685 116.214 114.554 -0.041 0.000 2.559 3 T HA -0.161 4.189 4.350 -0.000 0.000 0.251 3 T C 2.031 176.717 174.700 -0.022 0.000 1.122 3 T CA 1.568 63.702 62.100 0.058 0.000 1.231 3 T CB -0.646 68.262 68.868 0.066 0.000 0.881 3 T HN 0.457 nan 8.240 nan 0.000 0.397 4 I N 1.070 121.623 120.570 -0.027 0.000 2.292 4 I HA -0.294 3.875 4.170 -0.000 0.000 0.255 4 I C 2.032 178.152 176.117 0.005 0.000 1.078 4 I CA 1.999 63.291 61.300 -0.014 0.000 1.365 4 I CB -1.370 36.599 38.000 -0.050 0.000 1.049 4 I HN 0.172 nan 8.210 nan 0.000 0.439 5 T N -0.246 114.241 114.554 -0.112 0.000 2.951 5 T HA -0.031 4.319 4.350 -0.000 0.000 0.268 5 T C 1.416 176.088 174.700 -0.047 0.000 1.073 5 T CA 1.599 63.641 62.100 -0.097 0.000 1.134 5 T CB -0.401 68.313 68.868 -0.256 0.000 0.884 5 T HN 0.571 nan 8.240 nan 0.000 0.479 6 Y N 0.034 120.391 120.300 0.096 0.000 2.475 6 Y HA 0.097 4.647 4.550 -0.000 0.000 0.289 6 Y C 2.350 178.320 175.900 0.116 0.000 1.121 6 Y CA -0.183 57.971 58.100 0.090 0.000 1.257 6 Y CB 0.021 38.511 38.460 0.048 0.000 1.026 6 Y HN 0.016 nan 8.280 nan 0.000 0.555 7 V N -0.723 119.321 119.914 0.217 0.000 2.379 7 V HA -0.224 3.896 4.120 -0.000 0.000 0.243 7 V C 2.008 178.246 176.094 0.240 0.000 1.035 7 V CA 1.234 63.636 62.300 0.171 0.000 1.035 7 V CB -0.621 31.255 31.823 0.088 0.000 0.673 7 V HN 0.360 nan 8.190 nan 0.000 0.457 8 F N 1.433 121.412 119.950 0.048 0.000 2.043 8 F HA -0.226 4.301 4.527 -0.000 0.000 0.297 8 F C 2.046 177.865 175.800 0.033 0.000 1.121 8 F CA 1.889 59.901 58.000 0.020 0.000 1.199 8 F CB -0.460 38.527 39.000 -0.022 0.000 0.968 8 F HN 0.071 nan 8.300 nan 0.000 0.478 9 I N -0.570 119.940 120.570 -0.101 0.000 3.010 9 I HA -0.253 3.917 4.170 -0.000 0.000 0.271 9 I C 2.011 178.048 176.117 -0.134 0.000 1.293 9 I CA 0.829 61.986 61.300 -0.238 0.000 1.452 9 I CB -0.676 37.302 38.000 -0.037 0.000 1.082 9 I HN 0.239 nan 8.210 nan 0.000 0.484 10 F N 1.468 121.333 119.950 -0.142 0.000 2.188 10 F HA 0.054 4.581 4.527 -0.001 0.000 0.289 10 F C 2.572 178.260 175.800 -0.186 0.000 1.082 10 F CA 1.169 59.093 58.000 -0.127 0.000 1.282 10 F CB -0.192 38.779 39.000 -0.048 0.000 1.060 10 F HN -0.040 nan 8.300 nan 0.000 0.493 11 A N -0.457 122.426 122.820 0.105 0.000 2.032 11 A HA -0.246 4.074 4.320 -0.000 0.000 0.221 11 A C 2.184 179.634 177.584 -0.223 0.000 1.165 11 A CA 1.936 53.963 52.037 -0.017 0.000 0.645 11 A CB -1.762 17.253 19.000 0.026 0.000 0.807 11 A HN 0.600 nan 8.150 nan 0.000 0.453 12 C N -0.871 118.230 119.300 -0.331 0.000 2.466 12 C HA 0.025 4.485 4.460 -0.000 0.000 0.278 12 C C 2.369 177.111 174.990 -0.413 0.000 1.288 12 C CA 0.703 59.492 59.018 -0.381 0.000 1.722 12 C CB -1.228 26.237 27.740 -0.460 0.000 2.017 12 C HN 0.644 nan 8.230 nan 0.000 0.488 13 I N 0.690 120.956 120.570 -0.507 0.000 2.916 13 I HA -0.111 4.059 4.170 -0.000 0.000 0.267 13 I C 1.919 177.405 176.117 -1.051 0.000 1.263 13 I CA 1.399 62.287 61.300 -0.686 0.000 1.471 13 I CB -0.291 37.294 38.000 -0.692 0.000 1.089 13 I HN 0.380 nan 8.210 nan 0.000 0.468 14 I N 0.010 120.134 120.570 -0.743 0.000 3.526 14 I HA 0.041 4.211 4.170 -0.000 0.000 0.294 14 I C 2.614 178.584 176.117 -0.244 0.000 1.229 14 I CA 0.429 61.374 61.300 -0.591 0.000 1.408 14 I CB -0.115 37.710 38.000 -0.292 0.000 1.127 14 I HN 0.079 nan 8.210 nan 0.000 0.439 15 A N 1.046 123.718 122.820 -0.246 0.000 1.929 15 A HA -0.161 4.159 4.320 -0.000 0.000 0.216 15 A C 2.194 179.736 177.584 -0.071 0.000 1.176 15 A CA 1.174 53.114 52.037 -0.161 0.000 0.628 15 A CB -0.522 18.309 19.000 -0.280 0.000 0.816 15 A HN 0.354 nan 8.150 nan 0.000 0.444 16 L N -1.122 120.008 121.223 -0.155 0.000 2.141 16 L HA -0.001 4.339 4.340 -0.000 0.000 0.209 16 L C 2.102 179.081 176.870 0.182 0.000 1.094 16 L CA 1.414 56.231 54.840 -0.038 0.000 0.763 16 L CB -0.561 41.419 42.059 -0.132 0.000 0.908 16 L HN 0.482 nan 8.230 nan 0.000 0.437 17 F N -1.493 118.460 119.950 0.005 0.000 1.990 17 F HA -0.306 4.221 4.527 -0.000 0.000 0.294 17 F C 2.383 178.203 175.800 0.033 0.000 1.177 17 F CA 1.241 59.242 58.000 0.002 0.000 1.167 17 F CB -0.735 38.247 39.000 -0.031 0.000 0.971 17 F HN 0.150 nan 8.300 nan 0.000 0.483 18 F N 0.892 120.902 119.950 0.100 0.000 2.053 18 F HA -0.375 4.151 4.527 -0.001 0.000 0.295 18 F C 2.033 177.811 175.800 -0.036 0.000 1.102 18 F CA 1.845 59.750 58.000 -0.159 0.000 1.225 18 F CB -1.127 37.859 39.000 -0.023 0.000 0.961 18 F HN -0.106 nan 8.300 nan 0.000 0.495 19 F N 0.196 120.112 119.950 -0.056 0.000 2.269 19 F HA -0.075 4.451 4.527 -0.000 0.000 0.301 19 F C 2.444 178.229 175.800 -0.025 0.000 1.082 19 F CA 1.064 58.946 58.000 -0.196 0.000 1.360 19 F CB -1.384 37.523 39.000 -0.154 0.000 1.041 19 F HN 0.137 nan 8.300 nan 0.000 0.512 20 A N -0.164 122.759 122.820 0.172 0.000 1.903 20 A HA 0.012 4.332 4.320 -0.000 0.000 0.213 20 A C 2.180 179.826 177.584 0.102 0.000 1.185 20 A CA 1.051 53.170 52.037 0.136 0.000 0.628 20 A CB -0.735 18.353 19.000 0.146 0.000 0.830 20 A HN 0.320 nan 8.150 nan 0.000 0.446 21 I N -2.005 118.610 120.570 0.075 0.000 2.500 21 I HA -0.061 4.109 4.170 -0.000 0.000 0.252 21 I C 1.732 178.062 176.117 0.355 0.000 1.142 21 I CA 1.033 62.417 61.300 0.140 0.000 1.451 21 I CB -0.212 37.845 38.000 0.095 0.000 1.093 21 I HN 0.303 nan 8.210 nan 0.000 0.430 22 F N -1.000 118.872 119.950 -0.130 0.000 2.731 22 F HA 0.175 4.701 4.527 -0.000 0.000 0.298 22 F C 0.603 176.328 175.800 -0.125 0.000 1.106 22 F CA -0.203 57.684 58.000 -0.187 0.000 1.329 22 F CB 0.673 39.423 39.000 -0.416 0.000 1.100 22 F HN -0.072 nan 8.300 nan 0.000 0.592 23 F N 0.842 120.680 119.950 -0.187 0.000 2.688 23 F HA 0.309 4.836 4.527 -0.000 0.000 0.376 23 F C 0.616 176.369 175.800 -0.079 0.000 1.428 23 F CA -0.802 57.085 58.000 -0.189 0.000 1.156 23 F CB -0.119 38.680 39.000 -0.336 0.000 1.141 23 F HN -0.263 nan 8.300 nan 0.000 0.521 24 R N 0.941 121.492 120.500 0.085 0.000 2.549 24 R HA 0.312 4.652 4.340 -0.000 0.000 0.259 24 R C 0.080 176.397 176.300 0.027 0.000 1.095 24 R CA -0.489 55.650 56.100 0.064 0.000 1.148 24 R CB 0.912 31.243 30.300 0.051 0.000 1.181 24 R HN 0.335 nan 8.270 nan 0.000 0.571 25 E N 2.174 122.391 120.200 0.027 0.000 2.289 25 E HA 0.220 4.570 4.350 -0.000 0.000 0.278 25 E C -2.099 174.499 176.600 -0.002 0.000 1.032 25 E CA -1.911 54.496 56.400 0.011 0.000 0.854 25 E CB 0.867 30.578 29.700 0.017 0.000 1.046 25 E HN 0.332 nan 8.360 nan 0.000 0.409 26 P HA 0.055 nan 4.420 nan 0.000 0.265 26 P C -2.393 174.898 177.300 -0.015 0.000 1.187 26 P CA -0.824 62.263 63.100 -0.022 0.000 0.766 26 P CB 0.100 31.781 31.700 -0.031 0.000 0.820 27 P HA 0.344 nan 4.420 nan 0.000 0.220 27 P C -0.628 176.663 177.300 -0.015 0.000 1.828 27 P CA -0.358 62.735 63.100 -0.013 0.000 1.159 27 P CB 0.775 32.468 31.700 -0.012 0.000 1.758 28 R N 1.520 122.012 120.500 -0.014 0.000 2.604 28 R HA 0.509 4.849 4.340 -0.000 0.000 0.287 28 R C 1.207 177.499 176.300 -0.012 0.000 0.970 28 R CA -0.854 55.237 56.100 -0.015 0.000 0.946 28 R CB 1.650 31.939 30.300 -0.018 0.000 1.127 28 R HN 0.282 nan 8.270 nan 0.000 0.473 29 I N 1.249 121.812 120.570 -0.013 0.000 3.749 29 I HA -0.038 4.132 4.170 -0.000 0.000 0.314 29 I C 0.886 176.997 176.117 -0.010 0.000 1.267 29 I CA 0.281 61.574 61.300 -0.011 0.000 1.169 29 I CB -0.087 37.906 38.000 -0.012 0.000 1.009 29 I HN 0.671 nan 8.210 nan 0.000 0.444 30 T N 0.420 114.967 114.554 -0.011 0.000 2.996 30 T HA -0.102 4.248 4.350 -0.000 0.000 0.271 30 T C 1.110 175.805 174.700 -0.008 0.000 1.126 30 T CA 0.981 63.074 62.100 -0.010 0.000 1.103 30 T CB -0.262 68.599 68.868 -0.011 0.000 0.870 30 T HN 0.384 nan 8.240 nan 0.000 0.528 31 K N 0.000 120.396 120.400 -0.007 0.000 2.780 31 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 31 K CA 0.000 56.283 56.287 -0.006 0.000 0.838 31 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 31 K HN 0.000 nan 8.250 nan 0.000 0.543