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 1b18_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 0.000 175.779 175.800 -0.035 0.000 0.967 1 F CA 0.000 57.980 58.000 -0.033 0.000 1.383 1 F CB 0.000 38.980 39.000 -0.034 0.000 1.145 2 V N 1.997 121.654 119.914 -0.429 0.000 2.795 2 V HA 0.169 4.289 4.120 0.001 0.000 0.243 2 V C 0.309 176.263 176.094 -0.234 0.000 1.069 2 V CA 1.092 63.090 62.300 -0.503 0.000 1.089 2 V CB -0.364 31.082 31.823 -0.628 0.000 0.756 2 V HN 0.378 nan 8.190 nan 0.000 0.471 3 N N 3.418 122.032 118.700 -0.143 0.000 3.245 3 N HA 0.218 4.958 4.740 0.001 0.000 0.296 3 N C -0.087 175.370 175.510 -0.088 0.000 1.254 3 N CA 0.048 53.034 53.050 -0.107 0.000 1.190 3 N CB 0.345 38.787 38.487 -0.075 0.000 1.460 3 N HN 0.757 nan 8.380 nan 0.000 0.538 4 Q N -1.026 118.707 119.800 -0.112 0.000 2.832 4 Q HA 0.278 4.619 4.340 0.001 0.000 0.322 4 Q C -1.269 174.645 176.000 -0.145 0.000 0.842 4 Q CA -0.872 54.873 55.803 -0.096 0.000 0.780 4 Q CB 1.281 30.024 28.738 0.008 0.000 1.411 4 Q HN 0.221 nan 8.270 nan 0.000 0.490 5 H N 0.740 119.813 119.070 0.006 0.000 2.800 5 H HA 0.371 4.927 4.556 0.001 0.000 0.291 5 H C -0.751 174.590 175.328 0.021 0.000 1.076 5 H CA 0.197 56.249 56.048 0.006 0.000 1.452 5 H CB 0.461 30.228 29.762 0.008 0.000 1.461 5 H HN 0.290 nan 8.280 nan 0.000 0.488 6 L N 4.668 125.946 121.223 0.093 0.000 2.319 6 L HA 0.322 4.663 4.340 0.001 0.000 0.281 6 L C -0.409 176.499 176.870 0.063 0.000 1.005 6 L CA -0.443 54.445 54.840 0.079 0.000 0.828 6 L CB 1.144 43.213 42.059 0.017 0.000 1.227 6 L HN 0.555 nan 8.230 nan 0.000 0.415 7 C N 1.905 121.227 119.300 0.036 0.000 2.707 7 C HA 0.878 5.338 4.460 0.001 0.000 0.313 7 C C 1.167 176.121 174.990 -0.060 0.000 1.209 7 C CA -0.078 58.938 59.018 -0.004 0.000 1.635 7 C CB 1.044 28.765 27.740 -0.031 0.000 2.206 7 C HN 1.093 nan 8.230 nan 0.000 0.485 8 G N 2.529 111.324 108.800 -0.009 0.000 2.611 8 G HA2 -0.341 3.619 3.960 0.001 0.000 0.301 8 G HA3 -0.341 3.619 3.960 0.001 0.000 0.301 8 G C 1.322 176.179 174.900 -0.072 0.000 1.233 8 G CA 1.357 46.440 45.100 -0.028 0.000 0.993 8 G HN 1.684 nan 8.290 nan 0.000 0.553 9 S N -0.606 115.084 115.700 -0.017 0.000 2.419 9 S HA -0.134 4.336 4.470 0.001 0.000 0.233 9 S C 1.751 176.422 174.600 0.119 0.000 1.016 9 S CA 2.089 60.309 58.200 0.034 0.000 0.974 9 S CB -0.697 62.558 63.200 0.090 0.000 0.786 9 S HN 0.804 nan 8.310 nan 0.000 0.492 10 H N 0.206 119.246 119.070 -0.050 0.000 2.389 10 H HA 0.053 4.610 4.556 0.001 0.000 0.299 10 H C 2.201 177.492 175.328 -0.062 0.000 1.081 10 H CA 1.189 57.219 56.048 -0.030 0.000 1.345 10 H CB -0.118 29.643 29.762 -0.003 0.000 1.393 10 H HN 0.336 nan 8.280 nan 0.000 0.520 11 L N 0.823 122.066 121.223 0.034 0.000 2.072 11 L HA -0.093 4.248 4.340 0.001 0.000 0.205 11 L C 2.243 178.993 176.870 -0.200 0.000 1.079 11 L CA 1.038 55.835 54.840 -0.072 0.000 0.752 11 L CB -0.481 41.548 42.059 -0.049 0.000 0.906 11 L HN -0.012 nan 8.230 nan 0.000 0.436 12 V N -0.017 119.733 119.914 -0.273 0.000 2.407 12 V HA -0.275 3.846 4.120 0.001 0.000 0.248 12 V C 2.519 178.485 176.094 -0.213 0.000 1.055 12 V CA 2.015 64.113 62.300 -0.337 0.000 1.049 12 V CB -0.574 31.064 31.823 -0.308 0.000 0.662 12 V HN 0.516 nan 8.190 nan 0.000 0.455 13 E N 0.002 120.154 120.200 -0.081 0.000 2.106 13 E HA -0.142 4.208 4.350 0.001 0.000 0.192 13 E C 2.332 178.967 176.600 0.058 0.000 0.984 13 E CA 1.142 57.561 56.400 0.031 0.000 0.806 13 E CB -0.259 29.465 29.700 0.041 0.000 0.750 13 E HN 0.612 nan 8.360 nan 0.000 0.458 14 A N 1.383 124.188 122.820 -0.026 0.000 1.902 14 A HA -0.150 4.170 4.320 0.001 0.000 0.217 14 A C 2.197 179.675 177.584 -0.177 0.000 1.181 14 A CA 0.964 52.967 52.037 -0.056 0.000 0.623 14 A CB -0.623 18.282 19.000 -0.159 0.000 0.818 14 A HN 0.129 nan 8.150 nan 0.000 0.443 15 L N -1.958 119.048 121.223 -0.360 0.000 2.046 15 L HA -0.207 4.134 4.340 0.001 0.000 0.208 15 L C 2.600 179.136 176.870 -0.557 0.000 1.077 15 L CA 1.831 56.301 54.840 -0.617 0.000 0.747 15 L CB -0.586 40.774 42.059 -1.165 0.000 0.896 15 L HN 0.633 nan 8.230 nan 0.000 0.432 16 Y N 0.606 120.583 120.300 -0.538 0.000 2.128 16 Y HA -0.265 4.285 4.550 0.001 0.000 0.284 16 Y C 2.273 178.184 175.900 0.019 0.000 1.154 16 Y CA 1.614 59.671 58.100 -0.071 0.000 1.149 16 Y CB -0.290 38.201 38.460 0.051 0.000 0.976 16 Y HN 0.001 nan 8.280 nan 0.000 0.505 17 L N -1.260 119.884 121.223 -0.131 0.000 2.056 17 L HA -0.179 4.162 4.340 0.001 0.000 0.207 17 L C 2.345 179.179 176.870 -0.060 0.000 1.078 17 L CA 1.006 55.770 54.840 -0.126 0.000 0.749 17 L CB -0.631 41.515 42.059 0.146 0.000 0.901 17 L HN 0.129 nan 8.230 nan 0.000 0.433 18 V N -1.161 118.730 119.914 -0.038 0.000 2.323 18 V HA -0.253 3.868 4.120 0.001 0.000 0.244 18 V C 2.409 178.472 176.094 -0.052 0.000 1.041 18 V CA 1.626 63.899 62.300 -0.045 0.000 1.025 18 V CB -0.216 31.538 31.823 -0.113 0.000 0.656 18 V HN 0.541 nan 8.190 nan 0.000 0.451 19 C N -0.234 119.034 119.300 -0.052 0.000 2.464 19 C HA 0.359 4.820 4.460 0.001 0.000 0.278 19 C C 1.992 176.992 174.990 0.016 0.000 1.375 19 C CA 0.076 59.106 59.018 0.021 0.000 1.761 19 C CB -1.437 26.383 27.740 0.133 0.000 1.944 19 C HN 0.819 nan 8.230 nan 0.000 0.509 20 G N 1.320 110.083 108.800 -0.061 0.000 2.596 20 G HA2 -0.303 3.658 3.960 0.001 0.000 0.295 20 G HA3 -0.303 3.658 3.960 0.001 0.000 0.295 20 G C 0.593 175.487 174.900 -0.010 0.000 1.240 20 G CA 0.715 45.760 45.100 -0.092 0.000 0.985 20 G HN 0.380 nan 8.290 nan 0.000 0.555 21 E N 0.961 121.162 120.200 0.003 0.000 2.472 21 E HA -0.017 4.334 4.350 0.001 0.000 0.200 21 E C 2.579 179.208 176.600 0.049 0.000 1.046 21 E CA 0.744 57.163 56.400 0.031 0.000 0.871 21 E CB -0.159 29.553 29.700 0.021 0.000 0.806 21 E HN 0.601 nan 8.360 nan 0.000 0.533 22 R N 0.145 120.680 120.500 0.058 0.000 2.115 22 R HA 0.071 4.411 4.340 0.001 0.000 0.226 22 R C 1.166 177.527 176.300 0.102 0.000 1.100 22 R CA 0.752 56.896 56.100 0.074 0.000 0.980 22 R CB -0.088 30.258 30.300 0.077 0.000 0.875 22 R HN 0.194 nan 8.270 nan 0.000 0.445 23 G N 0.350 109.235 108.800 0.142 0.000 2.760 23 G HA2 -0.220 3.741 3.960 0.001 0.000 0.246 23 G HA3 -0.220 3.741 3.960 0.001 0.000 0.246 23 G C -0.399 174.663 174.900 0.270 0.000 1.359 23 G CA -0.184 45.005 45.100 0.148 0.000 0.861 23 G HN 0.335 nan 8.290 nan 0.000 0.541 24 F N -2.823 117.203 119.950 0.127 0.000 2.877 24 F HA 0.824 5.351 4.527 0.001 0.000 0.319 24 F C -0.789 175.146 175.800 0.226 0.000 1.174 24 F CA -1.727 56.338 58.000 0.108 0.000 0.903 24 F CB 0.835 39.834 39.000 -0.002 0.000 1.357 24 F HN 1.247 nan 8.300 nan 0.000 0.472 25 F N 0.520 120.654 119.950 0.307 0.000 2.540 25 F HA 0.727 5.255 4.527 0.001 0.000 0.317 25 F C -1.901 174.146 175.800 0.413 0.000 1.104 25 F CA -1.655 56.469 58.000 0.206 0.000 0.913 25 F CB 1.395 40.455 39.000 0.100 0.000 1.170 25 F HN 0.690 nan 8.300 nan 0.000 0.450 26 Y N 2.073 122.574 120.300 0.335 0.000 2.328 26 Y HA 0.637 5.188 4.550 0.001 0.000 0.333 26 Y C -1.067 174.953 175.900 0.201 0.000 0.958 26 Y CA -1.127 57.116 58.100 0.239 0.000 1.167 26 Y CB 1.830 40.456 38.460 0.276 0.000 1.151 26 Y HN 0.787 nan 8.280 nan 0.000 0.470 27 T N 8.942 123.371 114.554 -0.208 0.000 3.064 27 T HA 0.235 4.586 4.350 0.001 0.000 0.367 27 T C -1.972 172.509 174.700 -0.365 0.000 1.202 27 T CA -1.005 60.963 62.100 -0.220 0.000 1.133 27 T CB 1.198 70.086 68.868 0.033 0.000 1.074 27 T HN 0.459 nan 8.240 nan 0.000 0.519 28 P HA -0.028 nan 4.420 nan 0.000 0.214 28 P C 0.369 177.577 177.300 -0.152 0.000 1.163 28 P CA 0.836 63.718 63.100 -0.364 0.000 0.883 28 P CB 0.204 31.726 31.700 -0.296 0.000 0.788 29 K N 0.063 120.393 120.400 -0.117 0.000 2.222 29 K HA 0.435 4.755 4.320 0.001 0.000 0.243 29 K C 0.074 176.649 176.600 -0.043 0.000 1.160 29 K CA -0.302 55.950 56.287 -0.058 0.000 1.090 29 K CB -0.514 31.961 32.500 -0.041 0.000 1.694 29 K HN 0.072 nan 8.250 nan 0.000 0.361 30 A N 0.000 122.800 122.820 -0.033 0.000 2.254 30 A HA 0.000 4.320 4.320 0.001 0.000 0.244 30 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 30 A CB 0.000 19.006 19.000 0.009 0.000 0.831 30 A HN 0.000 nan 8.150 nan 0.000 0.486