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 1qiz_1_L DATA FIRST_RESID 1 DATA SEQUENCE FVNQYLCGSH LVEALYLVCG ERGFFYTPKT 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.851 175.800 0.084 0.000 0.967 1 F CA 0.000 58.030 58.000 0.050 0.000 1.383 1 F CB 0.000 39.011 39.000 0.019 0.000 1.145 2 V N 2.356 122.430 119.914 0.267 0.000 2.427 2 V HA -0.206 3.898 4.120 -0.027 0.000 0.248 2 V C 2.048 178.274 176.094 0.221 0.000 1.051 2 V CA 2.790 65.220 62.300 0.217 0.000 1.048 2 V CB -0.425 31.485 31.823 0.146 0.000 0.666 2 V HN 0.529 nan 8.190 nan 0.000 0.456 3 N N -0.482 118.308 118.700 0.150 0.000 2.457 3 N HA -0.139 4.585 4.740 -0.027 0.000 0.180 3 N C 1.595 177.168 175.510 0.104 0.000 1.050 3 N CA 1.348 54.465 53.050 0.113 0.000 0.906 3 N CB -0.466 38.063 38.487 0.070 0.000 0.968 3 N HN 0.628 nan 8.380 nan 0.000 0.445 4 Q N -0.926 118.939 119.800 0.107 0.000 2.123 4 Q HA -0.134 4.190 4.340 -0.027 0.000 0.199 4 Q C 1.308 177.392 176.000 0.141 0.000 0.966 4 Q CA 1.059 56.917 55.803 0.092 0.000 0.845 4 Q CB -0.383 28.392 28.738 0.063 0.000 0.907 4 Q HN 0.461 nan 8.270 nan 0.000 0.439 5 Y N 1.811 122.161 120.300 0.082 0.000 2.145 5 Y HA -0.217 4.320 4.550 -0.023 0.000 0.286 5 Y C 1.914 177.868 175.900 0.090 0.000 1.145 5 Y CA 1.383 59.540 58.100 0.095 0.000 1.148 5 Y CB -0.197 38.323 38.460 0.100 0.000 0.981 5 Y HN -0.012 nan 8.280 nan 0.000 0.507 6 L N -1.363 119.925 121.223 0.108 0.000 2.056 6 L HA -0.246 4.078 4.340 -0.027 0.000 0.207 6 L C 2.853 179.789 176.870 0.110 0.000 1.078 6 L CA 1.301 56.192 54.840 0.084 0.000 0.749 6 L CB -1.099 41.052 42.059 0.153 0.000 0.901 6 L HN 0.420 nan 8.230 nan 0.000 0.433 7 C N 0.781 120.127 119.300 0.077 0.000 2.413 7 C HA -0.129 4.315 4.460 -0.027 0.000 0.276 7 C C 2.912 177.929 174.990 0.044 0.000 1.248 7 C CA 1.057 60.114 59.018 0.064 0.000 1.742 7 C CB -1.280 26.482 27.740 0.036 0.000 2.017 7 C HN 0.644 nan 8.230 nan 0.000 0.481 8 G N -0.729 108.064 108.800 -0.011 0.000 2.422 8 G HA2 -0.228 3.716 3.960 -0.027 0.000 0.218 8 G HA3 -0.228 3.716 3.960 -0.027 0.000 0.218 8 G C 1.931 176.701 174.900 -0.216 0.000 1.146 8 G CA 1.203 46.270 45.100 -0.056 0.000 0.769 8 G HN 0.603 nan 8.290 nan 0.000 0.547 9 S N -0.413 115.142 115.700 -0.243 0.000 2.370 9 S HA -0.163 4.291 4.470 -0.027 0.000 0.226 9 S C 2.138 176.562 174.600 -0.294 0.000 1.033 9 S CA 1.435 59.452 58.200 -0.305 0.000 1.011 9 S CB -0.427 62.588 63.200 -0.309 0.000 0.852 9 S HN 0.605 nan 8.310 nan 0.000 0.457 10 H N 0.322 119.308 119.070 -0.141 0.000 2.436 10 H HA 0.113 4.664 4.556 -0.009 0.000 0.294 10 H C 2.209 177.464 175.328 -0.122 0.000 1.048 10 H CA 1.185 57.169 56.048 -0.107 0.000 1.353 10 H CB -0.240 29.479 29.762 -0.072 0.000 1.414 10 H HN 0.350 nan 8.280 nan 0.000 0.536 11 L N 0.244 121.454 121.223 -0.022 0.000 2.042 11 L HA -0.185 4.139 4.340 -0.027 0.000 0.210 11 L C 2.629 179.378 176.870 -0.201 0.000 1.076 11 L CA 0.833 55.622 54.840 -0.084 0.000 0.749 11 L CB -0.363 41.667 42.059 -0.050 0.000 0.893 11 L HN 0.061 nan 8.230 nan 0.000 0.432 12 V N -0.068 119.666 119.914 -0.301 0.000 2.407 12 V HA -0.272 3.832 4.120 -0.027 0.000 0.248 12 V C 2.311 178.296 176.094 -0.180 0.000 1.055 12 V CA 1.900 64.014 62.300 -0.310 0.000 1.049 12 V CB -0.511 31.109 31.823 -0.338 0.000 0.662 12 V HN 0.520 nan 8.190 nan 0.000 0.455 13 E N 0.658 120.776 120.200 -0.136 0.000 2.072 13 E HA -0.149 4.185 4.350 -0.027 0.000 0.191 13 E C 2.305 178.893 176.600 -0.019 0.000 0.985 13 E CA 1.271 57.635 56.400 -0.060 0.000 0.801 13 E CB -0.384 29.264 29.700 -0.085 0.000 0.750 13 E HN 0.600 nan 8.360 nan 0.000 0.452 14 A N 1.416 124.198 122.820 -0.064 0.000 1.930 14 A HA -0.111 4.193 4.320 -0.027 0.000 0.217 14 A C 2.218 179.726 177.584 -0.127 0.000 1.175 14 A CA 0.883 52.883 52.037 -0.061 0.000 0.627 14 A CB -0.571 18.395 19.000 -0.056 0.000 0.815 14 A HN 0.125 nan 8.150 nan 0.000 0.443 15 L N -2.069 118.989 121.223 -0.274 0.000 2.046 15 L HA -0.208 4.116 4.340 -0.027 0.000 0.208 15 L C 2.582 179.201 176.870 -0.418 0.000 1.077 15 L CA 1.861 56.388 54.840 -0.522 0.000 0.747 15 L CB -0.661 40.718 42.059 -1.134 0.000 0.896 15 L HN 0.605 nan 8.230 nan 0.000 0.432 16 Y N 0.608 120.712 120.300 -0.326 0.000 2.128 16 Y HA -0.329 4.202 4.550 -0.032 0.000 0.284 16 Y C 2.407 178.313 175.900 0.009 0.000 1.154 16 Y CA 1.939 60.063 58.100 0.039 0.000 1.149 16 Y CB -0.171 38.348 38.460 0.098 0.000 0.976 16 Y HN 0.063 nan 8.280 nan 0.000 0.505 17 L N -0.533 120.700 121.223 0.017 0.000 2.027 17 L HA -0.117 4.207 4.340 -0.027 0.000 0.206 17 L C 2.161 178.978 176.870 -0.089 0.000 1.074 17 L CA 1.937 56.749 54.840 -0.047 0.000 0.745 17 L CB -0.833 41.239 42.059 0.022 0.000 0.898 17 L HN 0.163 nan 8.230 nan 0.000 0.433 18 V N -1.944 117.922 119.914 -0.080 0.000 2.453 18 V HA -0.232 3.872 4.120 -0.027 0.000 0.247 18 V C 2.475 178.532 176.094 -0.062 0.000 1.048 18 V CA 1.588 63.849 62.300 -0.065 0.000 1.049 18 V CB -1.413 30.375 31.823 -0.059 0.000 0.672 18 V HN 0.581 nan 8.190 nan 0.000 0.457 19 C N 0.439 119.698 119.300 -0.068 0.000 2.468 19 C HA 0.383 4.827 4.460 -0.027 0.000 0.277 19 C C 2.254 177.223 174.990 -0.035 0.000 1.400 19 C CA 0.117 59.128 59.018 -0.011 0.000 1.770 19 C CB -1.417 26.375 27.740 0.086 0.000 1.905 19 C HN 0.834 nan 8.230 nan 0.000 0.519 20 G N 1.058 109.783 108.800 -0.125 0.000 2.672 20 G HA2 -0.389 3.555 3.960 -0.027 0.000 0.324 20 G HA3 -0.389 3.555 3.960 -0.027 0.000 0.324 20 G C 0.891 175.722 174.900 -0.116 0.000 1.286 20 G CA 0.901 45.899 45.100 -0.170 0.000 1.004 20 G HN 0.442 nan 8.290 nan 0.000 0.548 21 E N -0.193 119.964 120.200 -0.071 0.000 2.136 21 E HA -0.305 4.029 4.350 -0.027 0.000 0.208 21 E C 2.680 179.273 176.600 -0.012 0.000 1.035 21 E CA 1.925 58.304 56.400 -0.036 0.000 0.838 21 E CB -0.148 29.538 29.700 -0.023 0.000 0.748 21 E HN 0.402 nan 8.360 nan 0.000 0.459 22 R N -0.347 120.157 120.500 0.007 0.000 2.081 22 R HA -0.077 4.247 4.340 -0.027 0.000 0.235 22 R C 0.952 177.287 176.300 0.058 0.000 1.131 22 R CA 1.164 57.287 56.100 0.038 0.000 0.960 22 R CB -0.455 29.879 30.300 0.056 0.000 0.856 22 R HN 0.334 nan 8.270 nan 0.000 0.436 23 G N -1.711 107.138 108.800 0.082 0.000 0.000 23 G HA2 -0.139 3.805 3.960 -0.027 0.000 0.000 23 G HA3 -0.139 3.805 3.960 -0.027 0.000 0.000 23 G C -0.470 174.572 174.900 0.237 0.000 0.000 23 G CA -0.215 44.929 45.100 0.072 0.000 0.000 23 G HN 0.493 nan 8.290 nan 0.000 0.000 24 F N -3.506 116.448 119.950 0.006 0.000 2.741 24 F HA 0.777 5.294 4.527 -0.016 0.000 0.311 24 F C -1.223 174.592 175.800 0.025 0.000 1.149 24 F CA -2.130 55.915 58.000 0.076 0.000 0.930 24 F CB 0.757 39.811 39.000 0.090 0.000 1.312 24 F HN 0.560 nan 8.300 nan 0.000 0.450 25 F N 2.045 122.146 119.950 0.253 0.000 2.420 25 F HA 0.483 4.993 4.527 -0.028 0.000 0.342 25 F C -0.871 175.143 175.800 0.356 0.000 1.113 25 F CA -0.770 57.331 58.000 0.167 0.000 1.059 25 F CB 1.537 40.591 39.000 0.090 0.000 1.128 25 F HN 0.574 nan 8.300 nan 0.000 0.475 26 Y N 3.102 123.592 120.300 0.316 0.000 2.356 26 Y HA 0.451 4.985 4.550 -0.026 0.000 0.334 26 Y C -0.269 175.752 175.900 0.201 0.000 0.958 26 Y CA -1.066 57.209 58.100 0.292 0.000 1.196 26 Y CB 1.107 39.737 38.460 0.283 0.000 1.137 26 Y HN 0.558 nan 8.280 nan 0.000 0.485 27 T N 6.595 120.890 114.554 -0.432 0.000 2.892 27 T HA 0.371 4.705 4.350 -0.027 0.000 0.311 27 T C -2.061 172.310 174.700 -0.549 0.000 1.033 27 T CA -1.921 59.959 62.100 -0.365 0.000 0.991 27 T CB 1.623 70.426 68.868 -0.109 0.000 0.981 27 T HN 0.500 nan 8.240 nan 0.000 0.457 28 P HA -0.007 nan 4.420 nan 0.000 0.216 28 P C 0.150 177.368 177.300 -0.137 0.000 1.153 28 P CA 1.020 63.931 63.100 -0.315 0.000 0.848 28 P CB 0.295 31.944 31.700 -0.086 0.000 0.787 29 K N 0.432 120.778 120.400 -0.090 0.000 2.449 29 K HA 0.434 4.738 4.320 -0.027 0.000 0.257 29 K C -0.757 175.814 176.600 -0.049 0.000 0.989 29 K CA -0.158 56.100 56.287 -0.047 0.000 0.916 29 K CB 0.602 33.093 32.500 -0.015 0.000 1.136 29 K HN 0.266 nan 8.250 nan 0.000 0.439 30 T N 0.000 114.525 114.554 -0.048 0.000 3.816 30 T HA 0.000 4.334 4.350 -0.027 0.000 0.228 30 T CA 0.000 62.077 62.100 -0.039 0.000 1.349 30 T CB 0.000 68.845 68.868 -0.038 0.000 0.612 30 T HN 0.000 nan 8.240 nan 0.000 0.658