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 1m5a_1_B DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFFYTPKA 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 0.000 175.801 175.800 0.002 0.000 0.967 1 F CA 0.000 58.000 58.000 0.000 0.000 1.383 1 F CB 0.000 39.000 39.000 -0.001 0.000 1.145 2 V N 2.314 122.353 119.914 0.208 0.000 2.850 2 V HA 0.550 4.652 4.120 -0.029 0.000 0.315 2 V C -0.269 175.881 176.094 0.094 0.000 1.064 2 V CA -0.654 61.711 62.300 0.108 0.000 0.979 2 V CB 1.837 33.709 31.823 0.080 0.000 1.039 2 V HN 0.739 nan 8.190 nan 0.000 0.452 3 N N 2.833 121.571 118.700 0.064 0.000 2.371 3 N HA 0.249 4.971 4.740 -0.029 0.000 0.243 3 N C -0.795 174.748 175.510 0.055 0.000 1.287 3 N CA -0.151 52.930 53.050 0.052 0.000 0.911 3 N CB 0.494 39.003 38.487 0.036 0.000 1.142 3 N HN 0.584 nan 8.380 nan 0.000 0.451 4 Q N 0.546 120.382 119.800 0.059 0.000 2.356 4 Q HA 0.220 4.543 4.340 -0.029 0.000 0.270 4 Q C -0.830 175.251 176.000 0.136 0.000 1.058 4 Q CA -0.338 55.510 55.803 0.075 0.000 0.802 4 Q CB 1.715 30.483 28.738 0.050 0.000 1.303 4 Q HN 0.597 nan 8.270 nan 0.000 0.444 5 H N 3.188 122.258 119.070 -0.001 0.000 2.638 5 H HA 0.574 5.117 4.556 -0.020 0.000 0.303 5 H C -1.133 174.196 175.328 0.001 0.000 1.034 5 H CA -0.439 55.610 56.048 0.000 0.000 1.225 5 H CB 0.441 30.198 29.762 -0.009 0.000 1.394 5 H HN 0.402 nan 8.280 nan 0.000 0.477 6 L N 6.122 127.362 121.223 0.029 0.000 2.406 6 L HA 0.373 4.696 4.340 -0.029 0.000 0.272 6 L C -0.892 175.976 176.870 -0.004 0.000 0.980 6 L CA -0.664 54.163 54.840 -0.022 0.000 0.831 6 L CB 1.741 43.830 42.059 0.050 0.000 1.253 6 L HN 0.625 nan 8.230 nan 0.000 0.406 7 C N 1.604 120.893 119.300 -0.018 0.000 2.667 7 C HA 0.909 5.351 4.460 -0.029 0.000 0.323 7 C C 1.228 176.276 174.990 0.096 0.000 1.214 7 C CA 0.174 59.215 59.018 0.039 0.000 1.721 7 C CB 1.146 28.885 27.740 -0.002 0.000 2.275 7 C HN 1.103 nan 8.230 nan 0.000 0.491 8 G N 2.305 111.150 108.800 0.076 0.000 2.596 8 G HA2 -0.322 3.621 3.960 -0.029 0.000 0.295 8 G HA3 -0.322 3.621 3.960 -0.029 0.000 0.295 8 G C 1.187 176.042 174.900 -0.075 0.000 1.240 8 G CA 1.089 46.199 45.100 0.016 0.000 0.985 8 G HN 1.538 nan 8.290 nan 0.000 0.555 9 S N -0.695 114.877 115.700 -0.213 0.000 2.428 9 S HA -0.086 4.367 4.470 -0.029 0.000 0.230 9 S C 1.772 176.211 174.600 -0.268 0.000 1.014 9 S CA 1.767 59.800 58.200 -0.278 0.000 0.957 9 S CB -0.499 62.515 63.200 -0.311 0.000 0.784 9 S HN 0.729 nan 8.310 nan 0.000 0.499 10 H N 1.023 120.054 119.070 -0.064 0.000 2.422 10 H HA -0.002 4.532 4.556 -0.038 0.000 0.298 10 H C 2.120 177.417 175.328 -0.052 0.000 1.098 10 H CA 1.509 57.523 56.048 -0.057 0.000 1.315 10 H CB -0.435 29.291 29.762 -0.061 0.000 1.382 10 H HN 0.368 nan 8.280 nan 0.000 0.523 11 L N 0.760 122.017 121.223 0.056 0.000 2.109 11 L HA -0.067 4.256 4.340 -0.029 0.000 0.207 11 L C 2.349 179.194 176.870 -0.042 0.000 1.086 11 L CA 0.961 55.825 54.840 0.040 0.000 0.760 11 L CB -0.698 41.434 42.059 0.121 0.000 0.910 11 L HN -0.062 nan 8.230 nan 0.000 0.437 12 V N -0.022 119.822 119.914 -0.116 0.000 2.407 12 V HA -0.214 3.888 4.120 -0.029 0.000 0.248 12 V C 2.630 178.657 176.094 -0.112 0.000 1.055 12 V CA 1.628 63.828 62.300 -0.167 0.000 1.049 12 V CB -0.587 31.100 31.823 -0.226 0.000 0.662 12 V HN 0.457 nan 8.190 nan 0.000 0.455 13 E N 0.446 120.607 120.200 -0.066 0.000 2.077 13 E HA -0.212 4.120 4.350 -0.029 0.000 0.193 13 E C 2.371 178.980 176.600 0.014 0.000 0.989 13 E CA 1.593 57.998 56.400 0.009 0.000 0.800 13 E CB -0.454 29.259 29.700 0.022 0.000 0.746 13 E HN 0.588 nan 8.360 nan 0.000 0.452 14 A N 1.239 124.036 122.820 -0.038 0.000 1.898 14 A HA -0.108 4.194 4.320 -0.029 0.000 0.216 14 A C 2.393 179.872 177.584 -0.176 0.000 1.181 14 A CA 0.881 52.876 52.037 -0.070 0.000 0.620 14 A CB -0.670 18.301 19.000 -0.048 0.000 0.819 14 A HN 0.145 nan 8.150 nan 0.000 0.442 15 L N -2.009 119.028 121.223 -0.311 0.000 2.012 15 L HA -0.221 4.102 4.340 -0.029 0.000 0.210 15 L C 2.607 179.107 176.870 -0.617 0.000 1.073 15 L CA 1.979 56.457 54.840 -0.603 0.000 0.748 15 L CB -0.617 40.752 42.059 -1.151 0.000 0.891 15 L HN 0.622 nan 8.230 nan 0.000 0.431 16 Y N -0.036 119.917 120.300 -0.579 0.000 2.224 16 Y HA -0.260 4.282 4.550 -0.014 0.000 0.289 16 Y C 2.289 178.153 175.900 -0.060 0.000 1.146 16 Y CA 1.354 59.388 58.100 -0.110 0.000 1.182 16 Y CB 0.015 38.494 38.460 0.032 0.000 0.983 16 Y HN -0.012 nan 8.280 nan 0.000 0.524 17 L N -0.957 120.174 121.223 -0.154 0.000 2.056 17 L HA -0.151 4.171 4.340 -0.029 0.000 0.207 17 L C 2.493 179.231 176.870 -0.221 0.000 1.078 17 L CA 1.228 55.958 54.840 -0.183 0.000 0.749 17 L CB -1.499 40.523 42.059 -0.061 0.000 0.901 17 L HN 0.207 nan 8.230 nan 0.000 0.433 18 V N -1.154 118.633 119.914 -0.212 0.000 2.358 18 V HA -0.266 3.836 4.120 -0.029 0.000 0.246 18 V C 2.424 178.423 176.094 -0.159 0.000 1.047 18 V CA 1.556 63.738 62.300 -0.196 0.000 1.035 18 V CB -0.223 31.485 31.823 -0.191 0.000 0.658 18 V HN 0.488 nan 8.190 nan 0.000 0.452 19 C N -0.701 118.513 119.300 -0.145 0.000 2.634 19 C HA 0.513 4.955 4.460 -0.029 0.000 0.268 19 C C 1.867 176.811 174.990 -0.076 0.000 1.322 19 C CA -0.167 58.823 59.018 -0.046 0.000 1.737 19 C CB -1.052 26.748 27.740 0.100 0.000 1.976 19 C HN 0.802 nan 8.230 nan 0.000 0.547 20 G N 2.230 110.900 108.800 -0.216 0.000 2.614 20 G HA2 -0.414 3.528 3.960 -0.029 0.000 0.303 20 G HA3 -0.414 3.528 3.960 -0.029 0.000 0.303 20 G C 1.080 175.910 174.900 -0.116 0.000 1.270 20 G CA 0.881 45.825 45.100 -0.259 0.000 0.988 20 G HN 0.575 nan 8.290 nan 0.000 0.551 21 E N 0.712 120.875 120.200 -0.061 0.000 2.197 21 E HA -0.321 4.012 4.350 -0.029 0.000 0.205 21 E C 2.324 178.936 176.600 0.020 0.000 1.029 21 E CA 1.947 58.342 56.400 -0.009 0.000 0.828 21 E CB -0.298 29.401 29.700 -0.001 0.000 0.737 21 E HN 0.686 nan 8.360 nan 0.000 0.464 22 R N 0.855 121.370 120.500 0.025 0.000 2.115 22 R HA 0.065 4.388 4.340 -0.029 0.000 0.230 22 R C 1.370 177.722 176.300 0.086 0.000 1.111 22 R CA 0.716 56.847 56.100 0.053 0.000 0.976 22 R CB -0.518 29.820 30.300 0.063 0.000 0.870 22 R HN 0.403 nan 8.270 nan 0.000 0.445 23 G N 0.236 109.109 108.800 0.122 0.000 2.828 23 G HA2 -0.194 3.749 3.960 -0.029 0.000 0.463 23 G HA3 -0.194 3.749 3.960 -0.029 0.000 0.463 23 G C -0.352 174.730 174.900 0.303 0.000 1.394 23 G CA -0.179 45.006 45.100 0.142 0.000 0.862 23 G HN 0.346 nan 8.290 nan 0.000 0.540 24 F N -3.516 116.500 119.950 0.110 0.000 2.779 24 F HA 0.851 5.357 4.527 -0.035 0.000 0.316 24 F C -1.311 174.609 175.800 0.200 0.000 1.164 24 F CA -2.052 56.057 58.000 0.182 0.000 0.924 24 F CB 0.955 40.034 39.000 0.131 0.000 1.348 24 F HN 0.596 nan 8.300 nan 0.000 0.467 25 F N 1.352 121.484 119.950 0.303 0.000 2.520 25 F HA 0.481 4.992 4.527 -0.027 0.000 0.322 25 F C -1.138 174.898 175.800 0.393 0.000 1.103 25 F CA -1.149 56.965 58.000 0.189 0.000 0.926 25 F CB 1.892 40.956 39.000 0.106 0.000 1.154 25 F HN 0.577 nan 8.300 nan 0.000 0.453 26 Y N 2.692 123.147 120.300 0.259 0.000 2.342 26 Y HA 0.539 5.082 4.550 -0.012 0.000 0.338 26 Y C -0.584 175.424 175.900 0.180 0.000 0.965 26 Y CA -0.848 57.413 58.100 0.269 0.000 1.159 26 Y CB 1.096 39.716 38.460 0.267 0.000 1.157 26 Y HN 0.559 nan 8.280 nan 0.000 0.486 27 T N 5.770 120.171 114.554 -0.254 0.000 3.209 27 T HA 0.364 4.697 4.350 -0.029 0.000 0.366 27 T C -2.748 171.768 174.700 -0.305 0.000 1.293 27 T CA -1.418 60.571 62.100 -0.186 0.000 1.417 27 T CB 0.291 69.192 68.868 0.056 0.000 1.013 27 T HN 0.451 nan 8.240 nan 0.000 0.572 28 P HA 0.237 nan 4.420 nan 0.000 0.271 28 P C 0.985 178.205 177.300 -0.133 0.000 1.218 28 P CA -0.653 62.257 63.100 -0.316 0.000 0.780 28 P CB 1.427 32.969 31.700 -0.264 0.000 0.901 29 K N 2.234 122.586 120.400 -0.080 0.000 2.026 29 K HA -0.001 4.301 4.320 -0.029 0.000 0.208 29 K C 0.664 177.248 176.600 -0.028 0.000 1.048 29 K CA 1.263 57.525 56.287 -0.041 0.000 0.929 29 K CB -0.493 31.993 32.500 -0.023 0.000 0.713 29 K HN 0.695 nan 8.250 nan 0.000 0.439 30 A N 0.000 122.811 122.820 -0.016 0.000 2.254 30 A HA 0.000 4.303 4.320 -0.029 0.000 0.244 30 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 30 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 30 A HN 0.000 nan 8.150 nan 0.000 0.486