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 3cgl_1_F DATA FIRST_RESID 20 DATA SEQUENCE GTFNXHYFXX XXXXXXXXXX XXXXXXXXXT KGXPLPFGWH ILCPXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXWXXSMHF EDXGLCCITX XXXXXXXXXX DATA SEQUENCE XXXXFTGLNF PPNGPVVQKK XXXXXXXXXX XXXXXXXXXX DIHHAXXXXX DATA SEQUENCE XXXXACDIK 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 20 G HA2 0.000 nan 3.960 nan 0.000 0.244 20 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 20 G C 0.000 174.563 174.900 -0.561 0.000 0.946 20 G CA 0.000 44.815 45.100 -0.474 0.000 0.502 21 T N -1.521 112.938 114.554 -0.159 0.000 2.916 21 T HA 0.763 5.112 4.350 -0.000 0.000 0.292 21 T C -1.414 173.455 174.700 0.282 0.000 1.055 21 T CA -0.661 61.500 62.100 0.101 0.000 1.009 21 T CB 1.760 nan 68.868 nan 0.000 1.118 21 T HN 1.382 nan 8.240 nan 0.000 0.497 22 F N 3.241 123.299 119.950 0.180 0.000 2.745 22 F HA 0.455 4.982 4.527 0.001 0.000 0.343 22 F C -0.127 175.687 175.800 0.024 0.000 1.196 22 F CA -0.307 57.667 58.000 -0.043 0.000 1.021 22 F CB 0.657 39.329 39.000 -0.548 0.000 1.297 22 F HN 0.807 nan 8.300 nan 0.000 0.486 26 Y N 7.146 127.289 120.300 -0.262 0.000 2.304 26 Y HA 0.476 5.026 4.550 -0.001 0.000 0.328 26 Y C -0.994 174.860 175.900 -0.077 0.000 1.123 26 Y CA -0.159 57.860 58.100 -0.136 0.000 1.218 26 Y CB 0.424 38.810 38.460 -0.123 0.000 1.207 26 Y HN 0.514 nan 8.280 nan 0.000 0.495 50 K N -0.553 119.873 120.400 0.043 0.000 2.098 50 K HA 0.998 5.318 4.320 -0.000 0.000 0.258 50 K C 0.700 177.340 176.600 0.066 0.000 0.973 50 K CA 0.300 56.623 56.287 0.060 0.000 0.898 50 K CB 0.909 nan 32.500 nan 0.000 1.057 50 K HN 2.718 nan 8.250 nan 0.000 0.447 54 L N -0.542 120.548 121.223 -0.221 0.000 0.000 54 L HA 0.279 4.618 4.340 -0.000 0.000 0.000 54 L C -2.469 174.204 176.870 -0.329 0.000 0.000 54 L CA -1.089 53.541 54.840 -0.351 0.000 0.000 54 L CB 2.384 43.973 42.059 -0.783 0.000 0.000 54 L HN 0.357 nan 8.230 nan 0.000 0.000 55 P HA 0.233 nan 4.420 nan 0.000 0.254 55 P C -0.887 176.394 177.300 -0.033 0.000 1.494 55 P CA 0.180 63.215 63.100 -0.108 0.000 0.961 55 P CB -0.343 31.320 31.700 -0.063 0.000 1.493 56 F N -3.268 116.446 119.950 -0.394 0.000 2.662 56 F HA 0.773 5.300 4.527 0.000 0.000 0.312 56 F C -0.089 175.464 175.800 -0.411 0.000 1.113 56 F CA -1.659 56.035 58.000 -0.509 0.000 0.951 56 F CB 0.639 38.932 39.000 -1.179 0.000 1.344 56 F HN -0.165 nan 8.300 nan 0.000 0.462 57 G N -0.331 108.348 108.800 -0.203 0.000 2.380 57 G HA2 0.304 4.263 3.960 -0.000 0.000 0.262 57 G HA3 0.304 4.263 3.960 -0.000 0.000 0.262 57 G C 0.164 174.958 174.900 -0.177 0.000 1.243 57 G CA -0.109 44.899 45.100 -0.153 0.000 0.865 57 G HN 1.477 nan 8.290 nan 0.000 0.513 58 W N 1.613 122.745 121.300 -0.281 0.000 2.961 58 W HA 0.090 4.749 4.660 -0.000 0.000 0.240 58 W C 1.668 178.072 176.519 -0.192 0.000 1.305 58 W CA 0.780 57.936 57.345 -0.316 0.000 1.465 58 W CB -0.941 nan 29.460 nan 0.000 1.135 58 W HN 0.954 nan 8.180 nan 0.000 0.688 59 H N 0.081 119.114 119.070 -0.062 0.000 2.495 59 H HA 0.065 4.621 4.556 -0.001 0.000 0.287 59 H C 2.594 177.938 175.328 0.027 0.000 1.033 59 H CA 2.685 58.725 56.048 -0.013 0.000 1.307 59 H CB -0.681 29.078 29.762 -0.006 0.000 1.401 59 H HN 0.412 nan 8.280 nan 0.000 0.555 60 I N 0.533 121.194 120.570 0.151 0.000 2.394 60 I HA -0.012 4.158 4.170 -0.000 0.000 0.251 60 I C 2.658 178.858 176.117 0.137 0.000 1.136 60 I CA 1.797 63.179 61.300 0.136 0.000 1.425 60 I CB -1.844 nan 38.000 nan 0.000 1.079 60 I HN 0.430 nan 8.210 nan 0.000 0.425 61 L N -1.000 120.303 121.223 0.132 0.000 2.418 61 L HA 0.178 4.517 4.340 -0.000 0.000 0.218 61 L C 2.915 179.835 176.870 0.084 0.000 1.125 61 L CA 1.936 56.867 54.840 0.151 0.000 0.835 61 L CB -2.319 39.846 42.059 0.176 0.000 0.953 61 L HN 0.906 nan 8.230 nan 0.000 0.454 62 C N 0.542 119.865 119.300 0.037 0.000 2.318 62 C HA -0.026 4.433 4.460 -0.000 0.000 0.272 62 C C 0.816 175.819 174.990 0.020 0.000 1.156 62 C CA 1.821 60.842 59.018 0.006 0.000 1.783 62 C CB -1.952 nan 27.740 nan 0.000 2.023 62 C HN 0.749 nan 8.230 nan 0.000 0.437 97 M N 2.175 121.655 119.600 -0.201 0.000 2.850 97 M HA 0.630 5.109 4.480 -0.000 0.000 0.288 97 M C -0.707 175.522 176.300 -0.118 0.000 1.450 97 M CA -0.528 54.723 55.300 -0.082 0.000 0.555 97 M CB -0.760 nan 32.600 nan 0.000 1.507 97 M HN 0.730 nan 8.290 nan 0.000 0.415 98 H N 0.033 119.111 119.070 0.013 0.000 2.767 98 H HA 0.689 5.245 4.556 -0.001 0.000 0.316 98 H C -0.455 174.872 175.328 -0.002 0.000 1.059 98 H CA 0.637 56.677 56.048 -0.012 0.000 1.461 98 H CB 0.497 30.251 29.762 -0.014 0.000 1.475 98 H HN 0.585 nan 8.280 nan 0.000 0.531 99 F N 0.020 120.004 119.950 0.056 0.000 2.497 99 F HA 0.373 4.900 4.527 -0.000 0.000 0.331 99 F C 1.644 177.454 175.800 0.016 0.000 1.060 99 F CA -0.669 57.355 58.000 0.040 0.000 0.989 99 F CB 1.006 40.020 39.000 0.023 0.000 1.245 99 F HN 0.900 nan 8.300 nan 0.000 0.486 100 E N -0.648 119.570 120.200 0.031 0.000 2.110 100 E HA -0.030 4.320 4.350 -0.000 0.000 0.193 100 E C 0.703 177.299 176.600 -0.007 0.000 0.988 100 E CA 1.308 57.718 56.400 0.017 0.000 0.804 100 E CB -1.383 nan 29.700 nan 0.000 0.745 100 E HN 0.897 nan 8.360 nan 0.000 0.458 104 L N 2.058 123.024 121.223 -0.428 0.000 2.334 104 L HA 0.915 5.255 4.340 -0.000 0.000 0.273 104 L C -0.355 176.497 176.870 -0.031 0.000 1.013 104 L CA -0.520 54.195 54.840 -0.208 0.000 0.816 104 L CB 1.325 43.290 42.059 -0.156 0.000 1.278 104 L HN 0.958 nan 8.230 nan 0.000 0.431 105 C N 2.989 122.263 119.300 -0.044 0.000 2.481 105 C HA 0.800 5.260 4.460 -0.000 0.000 0.324 105 C C 0.447 175.447 174.990 0.017 0.000 1.170 105 C CA -1.121 57.939 59.018 0.070 0.000 1.361 105 C CB 0.306 28.142 27.740 0.160 0.000 1.977 105 C HN 1.270 nan 8.230 nan 0.000 0.459 106 C N 3.057 122.391 119.300 0.057 0.000 2.322 106 C HA 0.909 5.369 4.460 -0.000 0.000 0.324 106 C C 0.708 175.780 174.990 0.138 0.000 1.284 106 C CA -0.324 58.741 59.018 0.077 0.000 1.606 106 C CB -0.665 nan 27.740 nan 0.000 2.251 106 C HN 1.073 nan 8.230 nan 0.000 0.502 107 I N 2.264 122.981 120.570 0.246 0.000 3.079 107 I HA 0.837 5.006 4.170 -0.000 0.000 0.295 107 I C 1.086 177.316 176.117 0.190 0.000 1.094 107 I CA 0.390 61.916 61.300 0.377 0.000 1.295 107 I CB -0.347 nan 38.000 nan 0.000 1.443 107 I HN 1.510 nan 8.210 nan 0.000 0.607 125 T N 2.331 116.932 114.554 0.078 0.000 2.786 125 T HA 0.668 5.017 4.350 -0.000 0.000 0.283 125 T C 0.301 175.070 174.700 0.115 0.000 0.992 125 T CA -0.180 61.965 62.100 0.075 0.000 0.954 125 T CB 1.470 70.366 68.868 0.046 0.000 0.934 125 T HN 1.668 nan 8.240 nan 0.000 0.440 126 G N 3.307 112.182 108.800 0.125 0.000 2.574 126 G HA2 0.643 4.603 3.960 -0.000 0.000 0.306 126 G HA3 0.643 4.603 3.960 -0.000 0.000 0.306 126 G C -0.787 174.138 174.900 0.041 0.000 1.334 126 G CA -0.767 44.439 45.100 0.177 0.000 0.954 126 G HN 0.729 nan 8.290 nan 0.000 0.500 127 L N -0.662 120.623 121.223 0.103 0.000 2.333 127 L HA 0.909 5.249 4.340 -0.000 0.000 0.263 127 L C 0.761 177.579 176.870 -0.088 0.000 1.014 127 L CA -0.329 54.502 54.840 -0.016 0.000 0.820 127 L CB 1.377 43.419 42.059 -0.028 0.000 1.352 127 L HN 0.850 nan 8.230 nan 0.000 0.421 128 N N -0.200 118.443 118.700 -0.096 0.000 2.740 128 N HA -0.233 4.506 4.740 -0.000 0.000 0.248 128 N C -0.536 174.844 175.510 -0.217 0.000 1.062 128 N CA 1.574 54.544 53.050 -0.133 0.000 0.704 128 N CB -2.632 35.775 38.487 -0.134 0.000 0.968 128 N HN 0.579 nan 8.380 nan 0.000 0.547 129 F N 0.455 120.297 119.950 -0.181 0.000 2.411 129 F HA 0.493 5.019 4.527 -0.000 0.000 0.350 129 F C -1.142 174.633 175.800 -0.041 0.000 1.114 129 F CA -1.760 56.176 58.000 -0.105 0.000 1.135 129 F CB 1.504 40.408 39.000 -0.160 0.000 1.120 129 F HN 0.206 nan 8.300 nan 0.000 0.495 130 P HA 0.159 nan 4.420 nan 0.000 0.274 130 P C -2.338 175.038 177.300 0.126 0.000 1.231 130 P CA -1.290 61.867 63.100 0.095 0.000 0.790 130 P CB 0.768 32.506 31.700 0.063 0.000 0.951 131 P HA -0.114 nan 4.420 nan 0.000 0.215 131 P C 1.477 178.825 177.300 0.081 0.000 1.157 131 P CA 1.836 64.988 63.100 0.088 0.000 0.859 131 P CB -0.710 31.026 31.700 0.061 0.000 0.786 132 N N -0.044 118.695 118.700 0.065 0.000 2.515 132 N HA 0.075 4.815 4.740 -0.000 0.000 0.185 132 N C 1.217 176.766 175.510 0.066 0.000 1.109 132 N CA 0.700 53.783 53.050 0.055 0.000 0.903 132 N CB -0.977 nan 38.487 nan 0.000 0.969 132 N HN 0.263 nan 8.380 nan 0.000 0.450 133 G N 0.422 109.276 108.800 0.091 0.000 2.634 133 G HA2 0.367 4.327 3.960 -0.000 0.000 0.255 133 G HA3 0.367 4.327 3.960 -0.000 0.000 0.255 133 G C -0.887 174.084 174.900 0.118 0.000 1.205 133 G CA -0.151 45.015 45.100 0.110 0.000 0.884 133 G HN 0.242 nan 8.290 nan 0.000 0.549 134 P HA -0.084 nan 4.420 nan 0.000 0.215 134 P C 2.025 179.392 177.300 0.113 0.000 1.157 134 P CA 0.781 63.938 63.100 0.094 0.000 0.859 134 P CB 0.006 31.754 31.700 0.079 0.000 0.786 135 V N 0.974 120.998 119.914 0.184 0.000 2.261 135 V HA -0.222 3.898 4.120 -0.000 0.000 0.246 135 V C 3.068 179.252 176.094 0.148 0.000 1.047 135 V CA 2.437 64.838 62.300 0.168 0.000 1.015 135 V CB -1.821 30.145 31.823 0.237 0.000 0.642 135 V HN -0.033 nan 8.190 nan 0.000 0.446 136 V N -1.156 118.902 119.914 0.240 0.000 2.568 136 V HA -0.271 3.848 4.120 -0.000 0.000 0.253 136 V C 2.259 178.426 176.094 0.121 0.000 1.072 136 V CA 2.902 65.340 62.300 0.230 0.000 1.084 136 V CB -0.526 nan 31.823 nan 0.000 0.676 136 V HN 0.500 nan 8.190 nan 0.000 0.469 137 Q N -1.684 118.170 119.800 0.089 0.000 2.373 137 Q HA 0.282 4.622 4.340 -0.000 0.000 0.210 137 Q C 2.134 178.143 176.000 0.015 0.000 0.913 137 Q CA 2.278 58.109 55.803 0.046 0.000 0.911 137 Q CB 0.659 29.423 28.738 0.044 0.000 1.040 137 Q HN 1.475 nan 8.270 nan 0.000 0.521 138 K N -1.141 119.269 120.400 0.016 0.000 9.671 138 K HA -0.262 4.058 4.320 -0.000 0.000 0.509 138 K C 0.997 177.591 176.600 -0.010 0.000 0.371 138 K CA 2.383 58.664 56.287 -0.010 0.000 1.956 138 K CB -2.643 nan 32.500 nan 0.000 0.711 138 K HN 0.806 nan 8.250 nan 0.000 1.081 161 I N 0.861 121.325 120.570 -0.177 0.000 2.693 161 I HA 0.342 4.512 4.170 -0.000 0.000 0.310 161 I C -1.248 174.748 176.117 -0.201 0.000 2.047 161 I CA -1.209 60.017 61.300 -0.124 0.000 1.194 161 I CB -0.438 nan 38.000 nan 0.000 1.932 161 I HN 0.879 nan 8.210 nan 0.000 0.546 162 H N 4.134 123.213 119.070 0.014 0.000 2.517 162 H HA 0.814 5.370 4.556 -0.001 0.000 0.317 162 H C 0.399 175.737 175.328 0.016 0.000 1.080 162 H CA 0.887 56.946 56.048 0.019 0.000 1.301 162 H CB 1.249 31.021 29.762 0.017 0.000 1.425 162 H HN 1.462 nan 8.280 nan 0.000 0.471 163 H N 0.326 119.469 119.070 0.121 0.000 2.670 163 H HA 0.765 5.321 4.556 -0.000 0.000 0.361 163 H C -0.160 175.214 175.328 0.077 0.000 1.169 163 H CA -0.508 55.587 56.048 0.078 0.000 1.198 163 H CB 1.306 31.099 29.762 0.051 0.000 1.700 163 H HN 0.875 nan 8.280 nan 0.000 0.542 175 C N 0.830 120.203 119.300 0.122 0.000 3.241 175 C HA 0.958 5.418 4.460 -0.000 0.000 0.312 175 C C -0.744 174.333 174.990 0.144 0.000 1.350 175 C CA -0.270 58.824 59.018 0.126 0.000 1.415 175 C CB 1.875 nan 27.740 nan 0.000 1.770 175 C HN 0.990 nan 8.230 nan 0.000 0.466 176 D N 0.464 120.920 120.400 0.093 0.000 2.696 176 D HA 0.683 5.323 4.640 -0.000 0.000 0.251 176 D C -0.260 176.027 176.300 -0.022 0.000 1.188 176 D CA 0.180 54.158 54.000 -0.037 0.000 0.876 176 D CB 1.500 42.281 40.800 -0.031 0.000 1.334 176 D HN 1.380 nan 8.370 nan 0.000 0.540 177 I N 0.235 120.756 120.570 -0.082 0.000 2.566 177 I HA 0.962 5.131 4.170 -0.000 0.000 0.303 177 I C 0.598 176.686 176.117 -0.048 0.000 0.983 177 I CA 0.102 61.372 61.300 -0.050 0.000 1.235 177 I CB 0.595 nan 38.000 nan 0.000 1.386 177 I HN 0.855 nan 8.210 nan 0.000 0.494 178 K N 0.000 120.390 120.400 -0.017 0.000 2.780 178 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 178 K CA 0.000 56.294 56.287 0.012 0.000 0.838 178 K CB 0.000 nan 32.500 nan 0.000 1.064 178 K HN 0.000 nan 8.250 nan 0.000 0.543