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 3pcq_1_X DATA FIRST_RESID 7 DATA SEQUENCE PTYAFRTFWA VLLLAINFLV AAYYFGILK 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 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.092 177.300 -0.347 0.000 1.155 7 P CA 0.000 63.017 63.100 -0.139 0.000 0.800 7 P CB 0.000 31.669 31.700 -0.052 0.000 0.726 8 T N -0.123 114.259 114.554 -0.287 0.000 2.815 8 T HA 0.625 4.975 4.350 0.000 0.000 0.289 8 T C -0.586 173.997 174.700 -0.195 0.000 1.000 8 T CA -0.489 61.410 62.100 -0.335 0.000 0.958 8 T CB -0.393 68.392 68.868 -0.138 0.000 0.944 8 T HN 0.231 nan 8.240 nan 0.000 0.442 9 Y N 3.178 123.523 120.300 0.076 0.000 2.357 9 Y HA 0.464 5.014 4.550 0.000 0.000 0.340 9 Y C 1.557 177.526 175.900 0.114 0.000 1.260 9 Y CA 0.045 58.209 58.100 0.107 0.000 1.425 9 Y CB 0.833 39.349 38.460 0.093 0.000 1.326 9 Y HN 0.908 nan 8.280 nan 0.000 0.580 10 A N 0.843 123.859 122.820 0.326 0.000 2.836 10 A HA -0.130 4.190 4.320 0.000 0.000 0.206 10 A C 0.774 178.517 177.584 0.264 0.000 2.193 10 A CA -0.068 52.107 52.037 0.230 0.000 1.435 10 A CB -1.343 17.754 19.000 0.162 0.000 0.911 10 A HN 0.670 nan 8.150 nan 0.000 0.430 11 F N 3.135 123.198 119.950 0.188 0.000 2.084 11 F HA -0.045 4.482 4.527 0.000 0.000 0.296 11 F C 2.596 178.646 175.800 0.417 0.000 1.111 11 F CA 2.423 60.568 58.000 0.241 0.000 1.224 11 F CB -0.190 38.948 39.000 0.230 0.000 0.991 11 F HN 0.383 nan 8.300 nan 0.000 0.471 12 R N -0.056 120.698 120.500 0.423 0.000 2.066 12 R HA -0.130 4.210 4.340 0.000 0.000 0.232 12 R C 2.107 178.542 176.300 0.224 0.000 1.131 12 R CA 2.062 58.352 56.100 0.318 0.000 0.955 12 R CB -2.071 28.371 30.300 0.236 0.000 0.851 12 R HN 0.400 nan 8.270 nan 0.000 0.432 13 T N -0.699 113.965 114.554 0.184 0.000 2.737 13 T HA -0.251 4.099 4.350 0.000 0.000 0.269 13 T C 1.712 176.451 174.700 0.064 0.000 1.040 13 T CA 1.336 63.505 62.100 0.116 0.000 1.142 13 T CB -0.656 68.289 68.868 0.128 0.000 0.861 13 T HN 0.336 nan 8.240 nan 0.000 0.456 14 F N 1.163 121.041 119.950 -0.120 0.000 2.025 14 F HA -0.063 4.464 4.527 0.000 0.000 0.297 14 F C 2.089 177.677 175.800 -0.352 0.000 1.132 14 F CA 1.282 59.094 58.000 -0.314 0.000 1.191 14 F CB -0.828 37.836 39.000 -0.561 0.000 0.963 14 F HN 0.171 nan 8.300 nan 0.000 0.481 15 W N 0.497 121.759 121.300 -0.063 0.000 2.338 15 W HA -0.175 4.485 4.660 -0.000 0.000 0.304 15 W C 2.682 179.104 176.519 -0.162 0.000 1.212 15 W CA 1.787 59.035 57.345 -0.163 0.000 1.264 15 W CB -1.257 28.146 29.460 -0.095 0.000 1.142 15 W HN 0.201 nan 8.180 nan 0.000 0.512 16 A N 0.288 123.174 122.820 0.110 0.000 1.859 16 A HA -0.245 4.075 4.320 0.000 0.000 0.217 16 A C 2.055 179.625 177.584 -0.023 0.000 1.198 16 A CA 2.667 54.735 52.037 0.052 0.000 0.629 16 A CB -1.363 17.666 19.000 0.047 0.000 0.830 16 A HN 0.086 nan 8.150 nan 0.000 0.446 17 V N -0.127 119.731 119.914 -0.093 0.000 2.282 17 V HA -0.283 3.837 4.120 0.000 0.000 0.249 17 V C 2.553 178.526 176.094 -0.202 0.000 1.057 17 V CA 2.274 64.488 62.300 -0.144 0.000 1.032 17 V CB -0.909 30.801 31.823 -0.189 0.000 0.645 17 V HN 0.650 nan 8.190 nan 0.000 0.447 18 L N -0.365 120.633 121.223 -0.376 0.000 1.989 18 L HA -0.167 4.173 4.340 0.000 0.000 0.211 18 L C 2.226 179.026 176.870 -0.117 0.000 1.071 18 L CA 1.921 56.547 54.840 -0.357 0.000 0.749 18 L CB -0.755 40.939 42.059 -0.607 0.000 0.890 18 L HN 0.205 nan 8.230 nan 0.000 0.431 19 L N -1.059 120.144 121.223 -0.034 0.000 1.990 19 L HA -0.259 4.081 4.340 0.000 0.000 0.213 19 L C 2.594 179.493 176.870 0.049 0.000 1.072 19 L CA 1.536 56.398 54.840 0.036 0.000 0.755 19 L CB -0.887 41.209 42.059 0.061 0.000 0.889 19 L HN 0.405 nan 8.230 nan 0.000 0.432 20 L N 0.228 121.484 121.223 0.056 0.000 2.079 20 L HA -0.185 4.155 4.340 0.000 0.000 0.210 20 L C 2.615 179.633 176.870 0.247 0.000 1.081 20 L CA 2.032 56.959 54.840 0.145 0.000 0.752 20 L CB -0.918 41.221 42.059 0.133 0.000 0.896 20 L HN 0.184 nan 8.230 nan 0.000 0.433 21 A N -0.071 122.808 122.820 0.097 0.000 1.865 21 A HA -0.228 4.092 4.320 0.000 0.000 0.217 21 A C 2.286 179.974 177.584 0.173 0.000 1.191 21 A CA 2.247 54.334 52.037 0.083 0.000 0.623 21 A CB -0.901 18.076 19.000 -0.038 0.000 0.826 21 A HN 0.509 nan 8.150 nan 0.000 0.444 22 I N -0.234 120.400 120.570 0.107 0.000 2.264 22 I HA -0.306 3.864 4.170 0.000 0.000 0.248 22 I C 2.444 178.630 176.117 0.114 0.000 1.111 22 I CA 1.773 63.133 61.300 0.100 0.000 1.382 22 I CB -0.629 37.405 38.000 0.057 0.000 1.060 22 I HN 0.574 nan 8.210 nan 0.000 0.418 23 N N 0.751 119.514 118.700 0.106 0.000 2.149 23 N HA -0.218 4.522 4.740 0.000 0.000 0.188 23 N C 1.926 177.419 175.510 -0.028 0.000 1.019 23 N CA 1.260 54.314 53.050 0.007 0.000 0.857 23 N CB -0.020 38.439 38.487 -0.046 0.000 0.997 23 N HN 0.118 nan 8.380 nan 0.000 0.426 24 F N 0.643 120.627 119.950 0.055 0.000 2.206 24 F HA -0.033 4.494 4.527 0.000 0.000 0.298 24 F C 2.075 177.949 175.800 0.124 0.000 1.090 24 F CA 0.375 58.425 58.000 0.084 0.000 1.323 24 F CB -0.506 38.526 39.000 0.053 0.000 1.028 24 F HN 0.069 nan 8.300 nan 0.000 0.492 25 L N -0.226 121.174 121.223 0.295 0.000 2.043 25 L HA -0.203 4.137 4.340 0.000 0.000 0.212 25 L C 2.092 179.186 176.870 0.374 0.000 1.075 25 L CA 1.505 56.518 54.840 0.289 0.000 0.752 25 L CB -0.564 41.633 42.059 0.231 0.000 0.891 25 L HN -0.026 nan 8.230 nan 0.000 0.432 26 V N -0.445 119.610 119.914 0.234 0.000 2.407 26 V HA -0.153 3.967 4.120 0.000 0.000 0.245 26 V C 2.715 178.944 176.094 0.225 0.000 1.041 26 V CA 1.338 63.755 62.300 0.196 0.000 1.040 26 V CB -1.148 30.704 31.823 0.049 0.000 0.671 26 V HN 0.568 nan 8.190 nan 0.000 0.455 27 A N 0.126 123.035 122.820 0.147 0.000 2.019 27 A HA -0.072 4.248 4.320 0.000 0.000 0.219 27 A C 2.379 180.203 177.584 0.399 0.000 1.164 27 A CA 1.925 54.072 52.037 0.184 0.000 0.644 27 A CB -0.591 18.439 19.000 0.050 0.000 0.805 27 A HN 0.543 nan 8.150 nan 0.000 0.449 28 A N -0.843 122.176 122.820 0.331 0.000 1.835 28 A HA -0.074 4.246 4.320 0.000 0.000 0.215 28 A C 1.998 179.698 177.584 0.195 0.000 1.199 28 A CA 1.540 53.729 52.037 0.253 0.000 0.615 28 A CB -1.084 17.992 19.000 0.127 0.000 0.838 28 A HN 0.530 nan 8.150 nan 0.000 0.444 29 Y N -1.584 118.794 120.300 0.129 0.000 2.181 29 Y HA -0.325 4.225 4.550 0.000 0.000 0.284 29 Y C 2.326 178.251 175.900 0.042 0.000 1.179 29 Y CA 2.099 60.244 58.100 0.074 0.000 1.179 29 Y CB -0.848 37.645 38.460 0.056 0.000 0.973 29 Y HN 0.541 nan 8.280 nan 0.000 0.519 30 Y N -0.406 119.958 120.300 0.106 0.000 2.014 30 Y HA -0.314 4.236 4.550 0.000 0.000 0.270 30 Y C 1.824 177.635 175.900 -0.148 0.000 1.145 30 Y CA 1.730 59.765 58.100 -0.108 0.000 1.106 30 Y CB -1.086 37.186 38.460 -0.313 0.000 0.968 30 Y HN 0.049 nan 8.280 nan 0.000 0.484 31 F N 0.764 120.715 119.950 0.001 0.000 2.722 31 F HA 0.128 4.655 4.527 0.000 0.000 0.298 31 F C 1.933 177.678 175.800 -0.091 0.000 1.175 31 F CA 0.851 58.806 58.000 -0.076 0.000 1.462 31 F CB -0.664 38.380 39.000 0.072 0.000 1.111 31 F HN 0.342 nan 8.300 nan 0.000 0.592 32 G N 0.598 109.422 108.800 0.040 0.000 2.203 32 G HA2 -0.388 3.572 3.960 0.000 0.000 0.263 32 G HA3 -0.388 3.572 3.960 0.000 0.000 0.263 32 G C 1.076 175.967 174.900 -0.016 0.000 1.012 32 G CA 0.499 45.592 45.100 -0.011 0.000 0.749 32 G HN 0.529 nan 8.290 nan 0.000 0.512 33 I N -2.157 118.425 120.570 0.020 0.000 2.756 33 I HA 0.642 4.812 4.170 0.000 0.000 0.262 33 I C 1.697 177.753 176.117 -0.102 0.000 1.225 33 I CA 2.377 63.670 61.300 -0.013 0.000 1.472 33 I CB -0.944 37.072 38.000 0.027 0.000 1.094 33 I HN 1.754 nan 8.210 nan 0.000 0.454 34 L N -1.163 119.927 121.223 -0.221 0.000 2.393 34 L HA 1.089 5.430 4.340 0.000 0.000 0.260 34 L C -0.216 176.364 176.870 -0.483 0.000 1.002 34 L CA -0.284 54.303 54.840 -0.421 0.000 0.818 34 L CB 0.528 42.158 42.059 -0.716 0.000 1.369 34 L HN 1.052 nan 8.230 nan 0.000 0.412 35 K N 0.000 120.205 120.400 -0.325 0.000 0.000 35 K HA 0.000 4.320 4.320 0.000 0.000 0.000 35 K CA 0.000 56.243 56.287 -0.074 0.000 0.000 35 K CB 0.000 32.484 32.500 -0.026 0.000 0.000 35 K HN 0.000 nan 8.250 nan 0.000 0.000