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 1b2a_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 0.000 175.780 175.800 -0.034 0.000 0.967 1 F CA 0.000 57.981 58.000 -0.031 0.000 1.383 1 F CB 0.000 38.980 39.000 -0.033 0.000 1.145 2 V N 2.134 121.763 119.914 -0.475 0.000 2.949 2 V HA 0.154 4.274 4.120 0.001 0.000 0.245 2 V C 0.323 176.271 176.094 -0.244 0.000 1.086 2 V CA 1.145 63.129 62.300 -0.527 0.000 1.097 2 V CB -0.396 31.029 31.823 -0.664 0.000 0.762 2 V HN 0.378 nan 8.190 nan 0.000 0.470 3 N N 3.359 121.967 118.700 -0.152 0.000 3.298 3 N HA 0.218 4.959 4.740 0.001 0.000 0.292 3 N C -0.092 175.365 175.510 -0.089 0.000 1.271 3 N CA 0.044 53.027 53.050 -0.111 0.000 1.184 3 N CB 0.356 38.796 38.487 -0.079 0.000 1.452 3 N HN 0.749 nan 8.380 nan 0.000 0.534 4 Q N -1.005 118.729 119.800 -0.110 0.000 2.832 4 Q HA 0.278 4.619 4.340 0.001 0.000 0.322 4 Q C -1.261 174.655 176.000 -0.140 0.000 0.842 4 Q CA -0.872 54.877 55.803 -0.091 0.000 0.780 4 Q CB 1.292 30.038 28.738 0.015 0.000 1.411 4 Q HN 0.227 nan 8.270 nan 0.000 0.490 5 H N 0.671 119.746 119.070 0.007 0.000 2.742 5 H HA 0.379 4.935 4.556 0.001 0.000 0.302 5 H C -0.736 174.606 175.328 0.023 0.000 1.069 5 H CA 0.203 56.256 56.048 0.007 0.000 1.446 5 H CB 0.544 30.311 29.762 0.009 0.000 1.462 5 H HN 0.289 nan 8.280 nan 0.000 0.499 6 L N 4.592 125.872 121.223 0.095 0.000 2.319 6 L HA 0.324 4.664 4.340 0.001 0.000 0.281 6 L C -0.465 176.443 176.870 0.063 0.000 1.005 6 L CA -0.448 54.441 54.840 0.082 0.000 0.828 6 L CB 1.217 43.289 42.059 0.022 0.000 1.227 6 L HN 0.566 nan 8.230 nan 0.000 0.415 7 C N 1.849 121.170 119.300 0.035 0.000 2.707 7 C HA 0.882 5.342 4.460 0.001 0.000 0.313 7 C C 1.156 176.110 174.990 -0.060 0.000 1.209 7 C CA -0.081 58.935 59.018 -0.003 0.000 1.635 7 C CB 1.060 28.782 27.740 -0.030 0.000 2.206 7 C HN 1.092 nan 8.230 nan 0.000 0.485 8 G N 2.490 111.286 108.800 -0.008 0.000 2.611 8 G HA2 -0.337 3.623 3.960 0.001 0.000 0.301 8 G HA3 -0.337 3.623 3.960 0.001 0.000 0.301 8 G C 1.315 176.175 174.900 -0.067 0.000 1.233 8 G CA 1.350 46.434 45.100 -0.026 0.000 0.993 8 G HN 1.689 nan 8.290 nan 0.000 0.553 9 S N -0.650 115.043 115.700 -0.013 0.000 2.419 9 S HA -0.152 4.318 4.470 0.001 0.000 0.235 9 S C 1.752 176.425 174.600 0.122 0.000 1.019 9 S CA 2.131 60.355 58.200 0.039 0.000 0.982 9 S CB -0.726 62.531 63.200 0.095 0.000 0.789 9 S HN 0.806 nan 8.310 nan 0.000 0.490 10 H N 0.218 119.260 119.070 -0.046 0.000 2.389 10 H HA 0.043 4.600 4.556 0.001 0.000 0.299 10 H C 2.200 177.495 175.328 -0.055 0.000 1.081 10 H CA 1.176 57.209 56.048 -0.025 0.000 1.345 10 H CB -0.118 29.645 29.762 0.002 0.000 1.393 10 H HN 0.330 nan 8.280 nan 0.000 0.520 11 L N 0.818 122.062 121.223 0.036 0.000 2.072 11 L HA -0.093 4.248 4.340 0.001 0.000 0.205 11 L C 2.264 179.015 176.870 -0.198 0.000 1.079 11 L CA 1.061 55.858 54.840 -0.071 0.000 0.752 11 L CB -0.545 41.482 42.059 -0.053 0.000 0.906 11 L HN -0.013 nan 8.230 nan 0.000 0.436 12 V N 0.238 119.986 119.914 -0.277 0.000 2.392 12 V HA -0.315 3.805 4.120 0.001 0.000 0.249 12 V C 2.630 178.606 176.094 -0.197 0.000 1.059 12 V CA 2.024 64.126 62.300 -0.329 0.000 1.051 12 V CB -0.688 30.961 31.823 -0.291 0.000 0.658 12 V HN 0.659 nan 8.190 nan 0.000 0.455 13 E N 0.334 120.490 120.200 -0.073 0.000 2.072 13 E HA -0.205 4.146 4.350 0.001 0.000 0.191 13 E C 2.203 178.843 176.600 0.067 0.000 0.985 13 E CA 1.321 57.742 56.400 0.034 0.000 0.801 13 E CB -0.231 29.491 29.700 0.037 0.000 0.750 13 E HN 0.556 nan 8.360 nan 0.000 0.452 14 A N 1.212 124.026 122.820 -0.009 0.000 1.877 14 A HA -0.135 4.185 4.320 0.001 0.000 0.216 14 A C 2.233 179.721 177.584 -0.160 0.000 1.186 14 A CA 1.176 53.196 52.037 -0.027 0.000 0.620 14 A CB -0.705 18.218 19.000 -0.128 0.000 0.822 14 A HN 0.336 nan 8.150 nan 0.000 0.443 15 L N -1.976 119.032 121.223 -0.358 0.000 2.046 15 L HA -0.212 4.129 4.340 0.001 0.000 0.208 15 L C 2.602 179.140 176.870 -0.552 0.000 1.077 15 L CA 1.859 56.322 54.840 -0.627 0.000 0.747 15 L CB -0.625 40.702 42.059 -1.219 0.000 0.896 15 L HN 0.625 nan 8.230 nan 0.000 0.432 16 Y N 0.628 120.612 120.300 -0.527 0.000 2.128 16 Y HA -0.268 4.282 4.550 0.001 0.000 0.284 16 Y C 2.271 178.184 175.900 0.022 0.000 1.154 16 Y CA 1.619 59.687 58.100 -0.053 0.000 1.149 16 Y CB -0.287 38.213 38.460 0.067 0.000 0.976 16 Y HN 0.003 nan 8.280 nan 0.000 0.505 17 L N -1.288 119.867 121.223 -0.113 0.000 2.056 17 L HA -0.178 4.163 4.340 0.001 0.000 0.207 17 L C 2.337 179.172 176.870 -0.058 0.000 1.078 17 L CA 1.023 55.793 54.840 -0.117 0.000 0.749 17 L CB -0.648 41.498 42.059 0.145 0.000 0.901 17 L HN 0.129 nan 8.230 nan 0.000 0.433 18 V N -1.155 118.737 119.914 -0.036 0.000 2.323 18 V HA -0.246 3.874 4.120 0.001 0.000 0.244 18 V C 2.429 178.491 176.094 -0.054 0.000 1.041 18 V CA 1.607 63.880 62.300 -0.046 0.000 1.025 18 V CB -0.221 31.536 31.823 -0.110 0.000 0.656 18 V HN 0.535 nan 8.190 nan 0.000 0.451 19 C N -0.205 119.062 119.300 -0.054 0.000 2.446 19 C HA 0.339 4.799 4.460 0.001 0.000 0.279 19 C C 2.062 177.061 174.990 0.015 0.000 1.366 19 C CA 0.112 59.141 59.018 0.019 0.000 1.763 19 C CB -1.406 26.412 27.740 0.130 0.000 1.929 19 C HN 0.818 nan 8.230 nan 0.000 0.509 20 G N 1.172 109.935 108.800 -0.062 0.000 2.634 20 G HA2 -0.322 3.638 3.960 0.001 0.000 0.309 20 G HA3 -0.322 3.638 3.960 0.001 0.000 0.309 20 G C 0.722 175.615 174.900 -0.013 0.000 1.265 20 G CA 0.756 45.796 45.100 -0.101 0.000 0.998 20 G HN 0.370 nan 8.290 nan 0.000 0.551 21 E N 0.995 121.194 120.200 -0.001 0.000 2.409 21 E HA -0.033 4.317 4.350 0.001 0.000 0.198 21 E C 2.672 179.301 176.600 0.049 0.000 1.024 21 E CA 0.785 57.202 56.400 0.029 0.000 0.861 21 E CB -0.165 29.546 29.700 0.019 0.000 0.788 21 E HN 0.589 nan 8.360 nan 0.000 0.521 22 R N 0.037 120.572 120.500 0.058 0.000 2.148 22 R HA 0.041 4.382 4.340 0.001 0.000 0.223 22 R C 1.199 177.561 176.300 0.105 0.000 1.088 22 R CA 0.710 56.855 56.100 0.075 0.000 0.985 22 R CB -0.095 30.250 30.300 0.076 0.000 0.880 22 R HN 0.169 nan 8.270 nan 0.000 0.451 23 G N 0.496 109.383 108.800 0.145 0.000 2.782 23 G HA2 -0.234 3.727 3.960 0.001 0.000 0.228 23 G HA3 -0.234 3.727 3.960 0.001 0.000 0.228 23 G C -0.371 174.699 174.900 0.283 0.000 1.372 23 G CA -0.149 45.044 45.100 0.155 0.000 0.862 23 G HN 0.344 nan 8.290 nan 0.000 0.547 24 F N -2.921 117.104 119.950 0.125 0.000 2.877 24 F HA 0.807 5.335 4.527 0.001 0.000 0.319 24 F C -0.799 175.134 175.800 0.221 0.000 1.174 24 F CA -1.677 56.389 58.000 0.111 0.000 0.903 24 F CB 0.824 39.825 39.000 0.003 0.000 1.357 24 F HN 1.272 nan 8.300 nan 0.000 0.472 25 F N 0.640 120.781 119.950 0.318 0.000 2.540 25 F HA 0.729 5.256 4.527 0.001 0.000 0.317 25 F C -1.911 174.141 175.800 0.420 0.000 1.104 25 F CA -1.619 56.509 58.000 0.214 0.000 0.913 25 F CB 1.418 40.482 39.000 0.106 0.000 1.170 25 F HN 0.693 nan 8.300 nan 0.000 0.450 26 Y N 2.276 122.775 120.300 0.332 0.000 2.345 26 Y HA 0.634 5.184 4.550 0.001 0.000 0.331 26 Y C -1.095 174.927 175.900 0.204 0.000 0.959 26 Y CA -1.116 57.126 58.100 0.238 0.000 1.204 26 Y CB 1.791 40.420 38.460 0.282 0.000 1.135 26 Y HN 0.791 nan 8.280 nan 0.000 0.477 27 T N 9.034 123.474 114.554 -0.190 0.000 3.064 27 T HA 0.235 4.585 4.350 0.001 0.000 0.367 27 T C -1.916 172.574 174.700 -0.349 0.000 1.202 27 T CA -0.979 60.995 62.100 -0.210 0.000 1.133 27 T CB 1.215 70.113 68.868 0.051 0.000 1.074 27 T HN 0.476 nan 8.240 nan 0.000 0.519 28 P HA -0.012 nan 4.420 nan 0.000 0.216 28 P C 0.291 177.503 177.300 -0.146 0.000 1.150 28 P CA 0.822 63.710 63.100 -0.354 0.000 0.837 28 P CB 0.247 31.765 31.700 -0.303 0.000 0.786 29 K N -0.191 120.141 120.400 -0.114 0.000 2.290 29 K HA 0.635 4.956 4.320 0.001 0.000 0.250 29 K C -0.539 176.040 176.600 -0.036 0.000 1.092 29 K CA -0.249 56.005 56.287 -0.055 0.000 1.006 29 K CB 0.312 32.788 32.500 -0.041 0.000 1.549 29 K HN 0.028 nan 8.250 nan 0.000 0.436 30 A N 0.000 122.807 122.820 -0.022 0.000 2.254 30 A HA 0.000 4.320 4.320 0.001 0.000 0.244 30 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 30 A CB 0.000 19.012 19.000 0.021 0.000 0.831 30 A HN 0.000 nan 8.150 nan 0.000 0.486