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 1gzy_1_B DATA FIRST_RESID 3 DATA SEQUENCE ETLcGAELVD ALQFVcGDRG FYFNKPTGYX XXXXXXPQTG IVDEccFRSc DATA SEQUENCE DLRRLEMYcA PLKP 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.592 176.600 -0.014 0.000 1.382 3 E CA 0.000 56.392 56.400 -0.014 0.000 0.976 3 E CB 0.000 29.697 29.700 -0.006 0.000 0.812 4 T N 1.994 116.541 114.554 -0.012 0.000 2.767 4 T HA 0.645 4.997 4.350 0.004 0.000 0.288 4 T C -0.889 173.795 174.700 -0.027 0.000 0.963 4 T CA -0.307 61.787 62.100 -0.011 0.000 1.019 4 T CB 0.636 69.509 68.868 0.009 0.000 0.923 4 T HN 0.115 nan 8.240 nan 0.000 0.468 5 L N 3.762 124.958 121.223 -0.046 0.000 2.446 5 L HA 0.527 4.870 4.340 0.004 0.000 0.268 5 L C -0.761 176.066 176.870 -0.072 0.000 0.975 5 L CA -0.728 54.077 54.840 -0.059 0.000 0.848 5 L CB 1.518 43.532 42.059 -0.075 0.000 1.225 5 L HN 0.666 nan 8.230 nan 0.000 0.410 6 c N 1.625 120.193 118.600 -0.053 0.000 2.779 6 c HA 0.859 5.432 4.570 0.004 0.000 0.314 6 c C 1.285 175.354 174.090 -0.035 0.000 1.231 6 c CA 0.283 56.581 56.329 -0.052 0.000 1.652 6 c CB 1.352 43.849 42.510 -0.022 0.000 2.198 6 c HN 1.082 nan 8.230 nan 0.000 0.483 7 G N 1.822 110.603 108.800 -0.031 0.000 2.672 7 G HA2 -0.187 3.776 3.960 0.004 0.000 0.324 7 G HA3 -0.187 3.776 3.960 0.004 0.000 0.324 7 G C 1.297 176.192 174.900 -0.008 0.000 1.286 7 G CA 0.992 46.081 45.100 -0.018 0.000 1.004 7 G HN 1.688 nan 8.290 nan 0.000 0.548 8 A N -0.903 121.913 122.820 -0.006 0.000 1.940 8 A HA 0.013 4.335 4.320 0.004 0.000 0.219 8 A C 2.236 179.809 177.584 -0.019 0.000 1.176 8 A CA 2.446 54.483 52.037 -0.001 0.000 0.631 8 A CB -0.491 18.510 19.000 0.001 0.000 0.814 8 A HN 0.749 nan 8.150 nan 0.000 0.446 9 E N -0.981 119.201 120.200 -0.029 0.000 2.107 9 E HA -0.136 4.216 4.350 0.004 0.000 0.191 9 E C 1.941 178.501 176.600 -0.067 0.000 0.982 9 E CA 0.944 57.317 56.400 -0.044 0.000 0.809 9 E CB -0.191 29.485 29.700 -0.041 0.000 0.756 9 E HN 0.502 nan 8.360 nan 0.000 0.459 10 L N 0.772 121.954 121.223 -0.068 0.000 1.989 10 L HA -0.196 4.147 4.340 0.004 0.000 0.211 10 L C 2.232 179.006 176.870 -0.159 0.000 1.071 10 L CA 1.549 56.328 54.840 -0.102 0.000 0.749 10 L CB -0.557 41.457 42.059 -0.074 0.000 0.890 10 L HN -0.056 nan 8.230 nan 0.000 0.431 11 V N -0.214 119.635 119.914 -0.108 0.000 2.295 11 V HA -0.305 3.817 4.120 0.004 0.000 0.246 11 V C 2.378 178.345 176.094 -0.211 0.000 1.049 11 V CA 1.895 64.080 62.300 -0.191 0.000 1.024 11 V CB -0.814 31.022 31.823 0.021 0.000 0.648 11 V HN 0.477 nan 8.190 nan 0.000 0.447 12 D N 0.329 120.676 120.400 -0.089 0.000 2.137 12 D HA -0.237 4.405 4.640 0.004 0.000 0.189 12 D C 2.244 178.515 176.300 -0.047 0.000 0.998 12 D CA 2.064 56.038 54.000 -0.043 0.000 0.839 12 D CB -0.488 40.292 40.800 -0.034 0.000 0.962 12 D HN 0.387 nan 8.370 nan 0.000 0.446 13 A N 0.450 123.218 122.820 -0.086 0.000 1.896 13 A HA -0.237 4.086 4.320 0.004 0.000 0.220 13 A C 2.584 180.113 177.584 -0.092 0.000 1.206 13 A CA 1.861 53.855 52.037 -0.072 0.000 0.647 13 A CB -1.079 17.859 19.000 -0.104 0.000 0.828 13 A HN 0.338 nan 8.150 nan 0.000 0.455 14 L N -1.111 119.935 121.223 -0.296 0.000 2.056 14 L HA -0.244 4.099 4.340 0.004 0.000 0.207 14 L C 2.976 179.684 176.870 -0.271 0.000 1.078 14 L CA 1.609 56.181 54.840 -0.447 0.000 0.749 14 L CB -0.582 40.820 42.059 -1.096 0.000 0.901 14 L HN 0.504 nan 8.230 nan 0.000 0.433 15 Q N -0.857 118.804 119.800 -0.232 0.000 2.077 15 Q HA -0.272 4.071 4.340 0.004 0.000 0.206 15 Q C 2.168 178.201 176.000 0.056 0.000 0.989 15 Q CA 2.143 57.972 55.803 0.045 0.000 0.853 15 Q CB -0.295 28.498 28.738 0.092 0.000 0.907 15 Q HN 0.426 nan 8.270 nan 0.000 0.418 16 F N 0.427 120.343 119.950 -0.056 0.000 2.128 16 F HA -0.172 4.357 4.527 0.004 0.000 0.295 16 F C 2.092 177.873 175.800 -0.031 0.000 1.100 16 F CA 0.978 58.958 58.000 -0.034 0.000 1.260 16 F CB -0.115 38.860 39.000 -0.042 0.000 1.009 16 F HN -0.211 nan 8.300 nan 0.000 0.476 17 V N -0.738 119.252 119.914 0.127 0.000 2.427 17 V HA -0.316 3.806 4.120 0.004 0.000 0.248 17 V C 2.268 178.335 176.094 -0.045 0.000 1.051 17 V CA 1.888 64.215 62.300 0.046 0.000 1.048 17 V CB -0.707 31.150 31.823 0.057 0.000 0.666 17 V HN 0.575 nan 8.190 nan 0.000 0.456 18 c N -0.446 118.139 118.600 -0.024 0.000 2.594 18 c HA 0.447 5.020 4.570 0.004 0.000 0.265 18 c C 2.068 176.148 174.090 -0.017 0.000 1.351 18 c CA -0.211 56.118 56.329 -0.000 0.000 1.744 18 c CB -1.214 41.344 42.510 0.080 0.000 1.890 18 c HN 0.773 nan 8.230 nan 0.000 0.551 19 G N 2.897 111.661 108.800 -0.060 0.000 2.685 19 G HA2 -0.453 3.509 3.960 0.004 0.000 0.329 19 G HA3 -0.453 3.509 3.960 0.004 0.000 0.329 19 G C 0.619 175.508 174.900 -0.018 0.000 1.271 19 G CA 1.502 46.553 45.100 -0.080 0.000 1.003 19 G HN 0.549 nan 8.290 nan 0.000 0.549 20 D N 0.447 120.830 120.400 -0.029 0.000 2.317 20 D HA 0.028 4.670 4.640 0.004 0.000 0.211 20 D C 2.248 178.543 176.300 -0.008 0.000 0.966 20 D CA 1.361 55.352 54.000 -0.015 0.000 0.876 20 D CB -0.314 40.473 40.800 -0.021 0.000 0.927 20 D HN 0.662 nan 8.370 nan 0.000 0.519 21 R N 0.402 120.900 120.500 -0.004 0.000 2.115 21 R HA 0.246 4.588 4.340 0.004 0.000 0.226 21 R C 1.344 177.638 176.300 -0.011 0.000 1.100 21 R CA 0.739 56.837 56.100 -0.004 0.000 0.980 21 R CB -0.557 29.742 30.300 -0.002 0.000 0.875 21 R HN 0.286 nan 8.270 nan 0.000 0.445 22 G N 0.901 109.701 108.800 0.001 0.000 2.795 22 G HA2 -0.205 3.757 3.960 0.004 0.000 0.664 22 G HA3 -0.205 3.757 3.960 0.004 0.000 0.664 22 G C -0.421 174.452 174.900 -0.044 0.000 1.381 22 G CA -0.270 44.776 45.100 -0.090 0.000 0.853 22 G HN 0.301 nan 8.290 nan 0.000 0.545 23 F N -1.805 118.070 119.950 -0.123 0.000 2.675 23 F HA 0.951 5.480 4.527 0.004 0.000 0.324 23 F C -0.254 175.406 175.800 -0.232 0.000 1.106 23 F CA -1.656 56.152 58.000 -0.319 0.000 0.970 23 F CB 1.045 39.805 39.000 -0.399 0.000 1.385 23 F HN 1.184 nan 8.300 nan 0.000 0.489 24 Y N -2.274 118.044 120.300 0.029 0.000 2.689 24 Y HA 0.712 5.264 4.550 0.004 0.000 0.333 24 Y C -1.001 174.868 175.900 -0.052 0.000 1.190 24 Y CA -1.934 56.177 58.100 0.018 0.000 1.063 24 Y CB 0.775 39.298 38.460 0.105 0.000 1.294 24 Y HN 0.472 nan 8.280 nan 0.000 0.466 25 F N -0.282 119.917 119.950 0.414 0.000 2.653 25 F HA 0.304 4.833 4.527 0.004 0.000 0.288 25 F C 0.038 175.952 175.800 0.191 0.000 1.121 25 F CA -0.151 57.942 58.000 0.154 0.000 1.384 25 F CB 0.453 39.503 39.000 0.083 0.000 1.115 25 F HN 0.376 nan 8.300 nan 0.000 0.599 26 N N 1.601 120.598 118.700 0.494 0.000 2.372 26 N HA 0.193 4.936 4.740 0.004 0.000 0.291 26 N C -0.787 174.980 175.510 0.427 0.000 1.024 26 N CA -0.580 52.704 53.050 0.391 0.000 0.873 26 N CB 1.598 40.223 38.487 0.230 0.000 1.206 26 N HN 0.177 nan 8.380 nan 0.000 0.486 27 K N 1.284 121.941 120.400 0.428 0.000 2.326 27 K HA 0.346 4.668 4.320 0.004 0.000 0.275 27 K C -2.181 174.449 176.600 0.050 0.000 1.018 27 K CA -1.024 55.395 56.287 0.221 0.000 0.962 27 K CB 0.056 32.634 32.500 0.130 0.000 0.953 27 K HN 0.276 nan 8.250 nan 0.000 0.475 28 P HA 0.040 nan 4.420 nan 0.000 0.275 28 P C -0.517 176.779 177.300 -0.007 0.000 1.266 28 P CA -0.287 62.773 63.100 -0.066 0.000 0.793 28 P CB 0.950 32.572 31.700 -0.129 0.000 1.074 29 T N -5.111 109.449 114.554 0.010 0.000 2.754 29 T HA 0.654 5.006 4.350 0.004 0.000 0.296 29 T C 0.257 174.991 174.700 0.056 0.000 1.205 29 T CA 0.216 62.335 62.100 0.033 0.000 1.009 29 T CB 1.264 70.155 68.868 0.040 0.000 1.368 29 T HN 0.796 nan 8.240 nan 0.000 0.509 30 G N 0.545 109.390 108.800 0.076 0.000 2.952 30 G HA2 0.277 4.240 3.960 0.004 0.000 0.226 30 G HA3 0.277 4.240 3.960 0.004 0.000 0.226 30 G C -0.734 174.294 174.900 0.214 0.000 1.462 30 G CA 0.434 45.615 45.100 0.135 0.000 1.157 30 G HN 2.235 nan 8.290 nan 0.000 0.544 40 Q N 0.889 120.723 119.800 0.057 0.000 2.841 40 Q HA 0.541 4.884 4.340 0.004 0.000 0.198 40 Q C 0.100 176.155 176.000 0.091 0.000 1.135 40 Q CA 0.837 56.684 55.803 0.073 0.000 1.167 40 Q CB 0.643 29.424 28.738 0.072 0.000 1.288 40 Q HN 0.603 nan 8.270 nan 0.000 0.670 41 T N -2.424 112.195 114.554 0.110 0.000 3.157 41 T HA 0.482 4.834 4.350 0.004 0.000 0.379 41 T C -0.908 173.888 174.700 0.159 0.000 1.810 41 T CA 0.074 62.248 62.100 0.124 0.000 1.071 41 T CB 0.233 69.173 68.868 0.120 0.000 1.760 41 T HN 0.833 nan 8.240 nan 0.000 0.500 42 G N 1.951 110.834 108.800 0.138 0.000 2.474 42 G HA2 0.459 4.422 3.960 0.004 0.000 0.234 42 G HA3 0.459 4.422 3.960 0.004 0.000 0.234 42 G C 0.696 175.513 174.900 -0.138 0.000 1.204 42 G CA 0.042 45.236 45.100 0.155 0.000 0.939 42 G HN 0.961 nan 8.290 nan 0.000 0.491 43 I N 0.440 120.598 120.570 -0.687 0.000 2.226 43 I HA -0.121 4.051 4.170 0.004 0.000 0.245 43 I C 2.764 178.653 176.117 -0.380 0.000 1.100 43 I CA 1.514 62.292 61.300 -0.870 0.000 1.374 43 I CB -0.101 37.210 38.000 -1.149 0.000 1.057 43 I HN 0.224 nan 8.210 nan 0.000 0.413 44 V N 1.230 120.974 119.914 -0.283 0.000 2.278 44 V HA -0.404 3.718 4.120 0.004 0.000 0.251 44 V C 1.946 177.680 176.094 -0.601 0.000 1.062 44 V CA 2.667 64.718 62.300 -0.415 0.000 1.038 44 V CB -0.937 30.639 31.823 -0.412 0.000 0.646 44 V HN 0.529 nan 8.190 nan 0.000 0.447 45 D N -0.482 119.702 120.400 -0.360 0.000 2.084 45 D HA -0.171 4.472 4.640 0.004 0.000 0.194 45 D C 2.203 178.482 176.300 -0.035 0.000 0.990 45 D CA 1.582 55.513 54.000 -0.116 0.000 0.826 45 D CB -0.165 40.698 40.800 0.104 0.000 0.971 45 D HN 0.572 nan 8.370 nan 0.000 0.453 46 E N -0.734 119.447 120.200 -0.030 0.000 2.285 46 E HA -0.009 4.344 4.350 0.004 0.000 0.194 46 E C 1.166 177.758 176.600 -0.013 0.000 0.997 46 E CA 0.522 56.938 56.400 0.026 0.000 0.845 46 E CB 0.227 29.986 29.700 0.097 0.000 0.782 46 E HN 0.344 nan 8.360 nan 0.000 0.491 47 c N -0.950 117.594 118.600 -0.093 0.000 3.392 47 c HA 0.244 4.817 4.570 0.004 0.000 0.301 47 c C 2.165 176.192 174.090 -0.106 0.000 1.354 47 c CA -0.715 55.562 56.329 -0.088 0.000 1.732 47 c CB -0.561 41.882 42.510 -0.112 0.000 2.269 47 c HN 0.607 nan 8.230 nan 0.000 0.673 48 c N -0.331 118.161 118.600 -0.180 0.000 2.341 48 c HA 0.306 4.879 4.570 0.004 0.000 0.372 48 c C 2.172 176.251 174.090 -0.019 0.000 1.430 48 c CA 0.449 56.673 56.329 -0.174 0.000 2.316 48 c CB -1.234 41.074 42.510 -0.337 0.000 2.416 48 c HN 0.436 nan 8.230 nan 0.000 0.583 49 F N 2.299 122.248 119.950 -0.001 0.000 2.407 49 F HA 0.288 4.817 4.527 0.003 0.000 0.299 49 F C 1.512 177.315 175.800 0.005 0.000 1.097 49 F CA 0.723 58.725 58.000 0.003 0.000 1.422 49 F CB -0.574 38.430 39.000 0.007 0.000 1.067 49 F HN 0.212 nan 8.300 nan 0.000 0.539 50 R N -0.380 120.211 120.500 0.151 0.000 2.750 50 R HA 0.431 4.773 4.340 0.004 0.000 0.281 50 R C -0.134 176.191 176.300 0.042 0.000 0.972 50 R CA -0.704 55.451 56.100 0.091 0.000 0.912 50 R CB 1.794 32.146 30.300 0.087 0.000 1.187 50 R HN -0.074 nan 8.270 nan 0.000 0.464 51 S N 0.779 116.500 115.700 0.035 0.000 2.560 51 S HA 0.209 4.682 4.470 0.004 0.000 0.284 51 S C 0.616 175.226 174.600 0.016 0.000 1.327 51 S CA -0.786 57.424 58.200 0.017 0.000 1.055 51 S CB 0.122 63.332 63.200 0.016 0.000 0.868 51 S HN 0.777 nan 8.310 nan 0.000 0.506 52 c N 1.306 119.909 118.600 0.005 0.000 2.971 52 c HA 0.869 5.441 4.570 0.004 0.000 0.310 52 c C -0.464 173.630 174.090 0.007 0.000 1.285 52 c CA -1.036 55.301 56.329 0.013 0.000 1.593 52 c CB 1.120 43.643 42.510 0.020 0.000 2.076 52 c HN 0.919 nan 8.230 nan 0.000 0.472 53 D N 0.950 121.358 120.400 0.014 0.000 2.478 53 D HA 0.317 4.959 4.640 0.004 0.000 0.263 53 D C 0.783 177.089 176.300 0.010 0.000 1.153 53 D CA -0.806 53.199 54.000 0.009 0.000 1.038 53 D CB 0.511 41.317 40.800 0.010 0.000 1.120 53 D HN 0.615 nan 8.370 nan 0.000 0.564 54 L N -0.380 120.848 121.223 0.007 0.000 2.141 54 L HA 0.060 4.403 4.340 0.004 0.000 0.209 54 L C 1.944 178.822 176.870 0.012 0.000 1.094 54 L CA 1.528 56.374 54.840 0.010 0.000 0.763 54 L CB -0.499 41.568 42.059 0.013 0.000 0.908 54 L HN 0.219 nan 8.230 nan 0.000 0.437 55 R N 0.268 120.774 120.500 0.010 0.000 2.092 55 R HA -0.092 4.251 4.340 0.004 0.000 0.231 55 R C 2.410 178.712 176.300 0.005 0.000 1.119 55 R CA 1.632 57.734 56.100 0.004 0.000 0.970 55 R CB -0.738 29.563 30.300 0.002 0.000 0.864 55 R HN 0.607 nan 8.270 nan 0.000 0.440 56 R N 0.132 120.645 120.500 0.022 0.000 2.070 56 R HA -0.097 4.246 4.340 0.004 0.000 0.232 56 R C 2.122 178.478 176.300 0.093 0.000 1.138 56 R CA 1.740 57.870 56.100 0.049 0.000 0.936 56 R CB -0.949 29.394 30.300 0.071 0.000 0.839 56 R HN 0.184 nan 8.270 nan 0.000 0.429 57 L N 1.447 122.717 121.223 0.078 0.000 2.034 57 L HA -0.269 4.074 4.340 0.004 0.000 0.217 57 L C 2.519 179.427 176.870 0.063 0.000 1.077 57 L CA 2.444 57.330 54.840 0.077 0.000 0.769 57 L CB -0.455 41.607 42.059 0.005 0.000 0.890 57 L HN 0.472 nan 8.230 nan 0.000 0.435 58 E N -0.957 119.250 120.200 0.013 0.000 2.273 58 E HA -0.294 4.058 4.350 0.004 0.000 0.198 58 E C 2.124 178.683 176.600 -0.068 0.000 1.002 58 E CA 1.436 57.823 56.400 -0.021 0.000 0.828 58 E CB -0.133 29.557 29.700 -0.018 0.000 0.747 58 E HN 0.537 nan 8.360 nan 0.000 0.491 59 M N -0.756 118.779 119.600 -0.109 0.000 2.460 59 M HA -0.122 4.361 4.480 0.004 0.000 0.263 59 M C 0.469 176.495 176.300 -0.455 0.000 1.071 59 M CA 0.988 56.131 55.300 -0.262 0.000 1.096 59 M CB 0.266 32.665 32.600 -0.335 0.000 1.408 59 M HN 0.177 nan 8.290 nan 0.000 0.463 60 Y N -1.663 118.490 120.300 -0.245 0.000 2.532 60 Y HA 0.158 4.710 4.550 0.003 0.000 0.283 60 Y C 0.609 176.086 175.900 -0.705 0.000 1.181 60 Y CA -0.898 56.851 58.100 -0.585 0.000 1.256 60 Y CB -0.193 38.007 38.460 -0.434 0.000 1.112 60 Y HN 0.054 nan 8.280 nan 0.000 0.521 61 c N 1.661 120.088 118.600 -0.289 0.000 2.527 61 c HA 0.650 5.223 4.570 0.004 0.000 0.396 61 c C 1.229 175.231 174.090 -0.147 0.000 1.289 61 c CA -1.318 54.906 56.329 -0.174 0.000 2.047 61 c CB -0.518 41.952 42.510 -0.067 0.000 2.568 61 c HN 0.577 nan 8.230 nan 0.000 0.573 62 A N 5.146 127.943 122.820 -0.039 0.000 2.448 62 A HA 0.429 4.751 4.320 0.004 0.000 0.239 62 A C -2.079 175.563 177.584 0.097 0.000 1.080 62 A CA -0.555 51.576 52.037 0.157 0.000 0.779 62 A CB -0.588 18.485 19.000 0.122 0.000 1.026 62 A HN 0.747 nan 8.150 nan 0.000 0.499 63 P HA -0.005 nan 4.420 nan 0.000 0.266 63 P C 1.039 178.356 177.300 0.029 0.000 1.193 63 P CA -0.224 62.908 63.100 0.054 0.000 0.770 63 P CB 0.383 32.109 31.700 0.044 0.000 0.836 64 L N 2.518 123.749 121.223 0.014 0.000 1.863 64 L HA -0.235 4.108 4.340 0.004 0.000 0.225 64 L C 1.440 178.312 176.870 0.003 0.000 1.098 64 L CA 2.582 57.425 54.840 0.004 0.000 0.814 64 L CB -0.462 41.596 42.059 -0.002 0.000 0.888 64 L HN 0.611 nan 8.230 nan 0.000 0.431 65 K N -3.668 116.732 120.400 -0.000 0.000 2.765 65 K HA -0.068 4.255 4.320 0.004 0.000 0.392 65 K C -1.087 175.510 176.600 -0.004 0.000 0.531 65 K CA 0.564 56.850 56.287 -0.002 0.000 1.714 65 K CB -3.366 29.133 32.500 -0.001 0.000 0.899 65 K HN 0.334 nan 8.250 nan 0.000 0.453 66 P HA 0.000 nan 4.420 nan 0.000 0.216 66 P CA 0.000 63.096 63.100 -0.006 0.000 0.800 66 P CB 0.000 31.695 31.700 -0.008 0.000 0.726