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 2adv_1_B DATA FIRST_RESID 1 DATA SEQUENCE SNSWAVAPGK TANGNALLLQ NPHLSWTT 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.345 174.600 -0.425 0.000 1.055 1 S CA 0.000 57.843 58.200 -0.596 0.000 1.107 1 S CB 0.000 63.022 63.200 -0.296 0.000 0.593 2 N N 1.277 119.676 118.700 -0.502 0.000 2.362 2 N HA 0.810 5.550 4.740 -0.000 0.000 0.299 2 N C -1.216 174.104 175.510 -0.316 0.000 1.170 2 N CA -0.693 52.142 53.050 -0.359 0.000 0.825 2 N CB 1.989 40.207 38.487 -0.448 0.000 1.299 2 N HN 0.794 nan 8.380 nan 0.000 0.502 3 S N -0.346 115.192 115.700 -0.271 0.000 2.592 3 S HA 0.595 5.065 4.470 -0.000 0.000 0.275 3 S C -1.920 172.690 174.600 0.018 0.000 1.169 3 S CA -0.941 57.177 58.200 -0.136 0.000 0.958 3 S CB 1.084 64.254 63.200 -0.050 0.000 1.095 3 S HN 0.457 nan 8.310 nan 0.000 0.471 4 W N 1.334 122.627 121.300 -0.013 0.000 2.883 4 W HA 0.813 5.473 4.660 0.000 0.000 0.335 4 W C -0.392 176.124 176.519 -0.005 0.000 1.083 4 W CA -1.145 56.196 57.345 -0.006 0.000 1.233 4 W CB 2.155 31.614 29.460 -0.001 0.000 1.412 4 W HN 1.098 nan 8.180 nan 0.000 0.490 5 A N 2.297 125.243 122.820 0.210 0.000 2.393 5 A HA 0.855 5.175 4.320 -0.000 0.000 0.306 5 A C -1.670 175.945 177.584 0.052 0.000 1.050 5 A CA -0.607 51.496 52.037 0.111 0.000 0.724 5 A CB 1.575 20.619 19.000 0.073 0.000 1.248 5 A HN 0.280 nan 8.150 nan 0.000 0.424 6 V N 1.752 121.682 119.914 0.027 0.000 2.487 6 V HA 0.675 4.795 4.120 -0.000 0.000 0.298 6 V C 0.718 176.808 176.094 -0.008 0.000 1.028 6 V CA -0.405 61.885 62.300 -0.016 0.000 0.860 6 V CB 1.403 33.202 31.823 -0.040 0.000 0.991 6 V HN 1.317 nan 8.190 nan 0.000 0.427 7 A N 6.082 128.893 122.820 -0.015 0.000 2.366 7 A HA 0.553 4.873 4.320 -0.000 0.000 0.249 7 A C -1.341 176.236 177.584 -0.012 0.000 1.084 7 A CA -0.986 51.045 52.037 -0.010 0.000 0.794 7 A CB -0.008 18.985 19.000 -0.012 0.000 1.034 7 A HN 0.703 nan 8.150 nan 0.000 0.491 8 P HA -0.172 nan 4.420 nan 0.000 0.216 8 P C 1.606 178.899 177.300 -0.012 0.000 1.154 8 P CA 2.113 65.208 63.100 -0.007 0.000 0.865 8 P CB 0.046 31.743 31.700 -0.004 0.000 0.789 9 G N -0.472 108.320 108.800 -0.013 0.000 2.470 9 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.220 9 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.220 9 G C 1.471 176.358 174.900 -0.021 0.000 1.121 9 G CA 0.553 45.644 45.100 -0.015 0.000 0.766 9 G HN 0.310 nan 8.290 nan 0.000 0.553 10 K N 0.559 120.943 120.400 -0.027 0.000 2.404 10 K HA 0.100 4.420 4.320 -0.000 0.000 0.194 10 K C 0.626 177.203 176.600 -0.037 0.000 1.023 10 K CA 0.383 56.647 56.287 -0.038 0.000 1.094 10 K CB 0.118 32.587 32.500 -0.052 0.000 0.841 10 K HN 0.394 nan 8.250 nan 0.000 0.523 11 T N -4.461 110.077 114.554 -0.026 0.000 2.942 11 T HA 0.549 4.899 4.350 -0.000 0.000 0.289 11 T C 0.974 175.664 174.700 -0.015 0.000 1.044 11 T CA -0.583 61.505 62.100 -0.021 0.000 1.023 11 T CB 1.871 70.731 68.868 -0.014 0.000 1.123 11 T HN -0.038 nan 8.240 nan 0.000 0.512 12 A N 1.324 124.136 122.820 -0.012 0.000 1.930 12 A HA 0.062 4.382 4.320 -0.000 0.000 0.215 12 A C 2.029 179.610 177.584 -0.006 0.000 1.176 12 A CA 0.802 52.834 52.037 -0.009 0.000 0.632 12 A CB -0.795 18.201 19.000 -0.007 0.000 0.819 12 A HN 0.766 nan 8.150 nan 0.000 0.445 13 N N -1.039 117.659 118.700 -0.004 0.000 2.424 13 N HA 0.162 4.902 4.740 -0.000 0.000 0.178 13 N C 1.087 176.595 175.510 -0.002 0.000 1.060 13 N CA 1.101 54.151 53.050 -0.001 0.000 0.901 13 N CB 0.315 38.803 38.487 0.001 0.000 0.979 13 N HN 0.636 nan 8.380 nan 0.000 0.451 14 G N 0.479 109.277 108.800 -0.003 0.000 2.132 14 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.228 14 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.228 14 G C -0.594 174.306 174.900 -0.001 0.000 1.000 14 G CA -0.231 44.867 45.100 -0.003 0.000 0.693 14 G HN 0.458 nan 8.290 nan 0.000 0.515 15 N N 0.051 118.752 118.700 0.001 0.000 2.284 15 N HA 0.709 5.449 4.740 -0.000 0.000 0.300 15 N C 0.263 175.777 175.510 0.005 0.000 1.047 15 N CA -0.232 52.820 53.050 0.004 0.000 0.821 15 N CB 1.781 40.272 38.487 0.006 0.000 1.337 15 N HN 0.567 nan 8.380 nan 0.000 0.482 16 A N 1.813 124.638 122.820 0.008 0.000 2.406 16 A HA 0.444 4.764 4.320 -0.000 0.000 0.243 16 A C -0.392 177.203 177.584 0.020 0.000 1.082 16 A CA 0.024 52.068 52.037 0.011 0.000 0.786 16 A CB 0.021 19.029 19.000 0.013 0.000 1.029 16 A HN 0.633 nan 8.150 nan 0.000 0.495 17 L N 0.812 122.052 121.223 0.028 0.000 2.354 17 L HA 0.700 5.040 4.340 -0.000 0.000 0.269 17 L C -0.858 176.054 176.870 0.070 0.000 1.005 17 L CA -0.816 54.053 54.840 0.047 0.000 0.819 17 L CB 1.762 43.851 42.059 0.050 0.000 1.311 17 L HN 0.647 nan 8.230 nan 0.000 0.423 18 L N 2.924 124.194 121.223 0.079 0.000 2.436 18 L HA 0.624 4.964 4.340 -0.000 0.000 0.268 18 L C -1.516 175.412 176.870 0.097 0.000 0.974 18 L CA -0.448 54.445 54.840 0.088 0.000 0.826 18 L CB 2.018 44.108 42.059 0.053 0.000 1.291 18 L HN 0.494 nan 8.230 nan 0.000 0.406 19 L N 4.258 125.551 121.223 0.116 0.000 2.287 19 L HA 0.577 4.917 4.340 -0.000 0.000 0.287 19 L C -0.833 176.024 176.870 -0.022 0.000 1.022 19 L CA 0.195 55.062 54.840 0.046 0.000 0.814 19 L CB 1.448 43.514 42.059 0.012 0.000 1.217 19 L HN 0.732 nan 8.230 nan 0.000 0.420 20 Q N 4.721 124.498 119.800 -0.037 0.000 2.271 20 Q HA 0.406 4.746 4.340 -0.000 0.000 0.258 20 Q C -0.539 175.407 176.000 -0.090 0.000 0.936 20 Q CA -0.174 55.593 55.803 -0.059 0.000 0.909 20 Q CB 1.319 30.036 28.738 -0.034 0.000 1.253 20 Q HN 0.723 nan 8.270 nan 0.000 0.440 21 N N 2.155 120.775 118.700 -0.134 0.000 2.609 21 N HA 0.127 4.867 4.740 -0.000 0.000 0.251 21 N C -2.745 172.607 175.510 -0.262 0.000 1.526 21 N CA -0.959 51.986 53.050 -0.176 0.000 0.931 21 N CB 0.910 39.245 38.487 -0.253 0.000 1.460 21 N HN 0.359 nan 8.380 nan 0.000 0.526 22 P HA 0.054 nan 4.420 nan 0.000 0.271 22 P C -1.053 176.224 177.300 -0.040 0.000 1.220 22 P CA 0.593 63.611 63.100 -0.138 0.000 0.768 22 P CB 0.533 32.203 31.700 -0.050 0.000 0.848 23 H N 2.474 121.552 119.070 0.013 0.000 2.556 23 H HA 0.528 5.084 4.556 -0.000 0.000 0.310 23 H C 0.202 175.564 175.328 0.057 0.000 1.057 23 H CA -0.722 55.352 56.048 0.044 0.000 1.264 23 H CB 0.804 30.577 29.762 0.019 0.000 1.404 23 H HN 0.275 nan 8.280 nan 0.000 0.462 24 L N 1.075 122.437 121.223 0.232 0.000 2.397 24 L HA 0.349 4.689 4.340 -0.000 0.000 0.251 24 L C -0.179 176.830 176.870 0.231 0.000 1.064 24 L CA -1.071 53.870 54.840 0.168 0.000 0.859 24 L CB 2.241 44.367 42.059 0.112 0.000 1.468 24 L HN 0.479 nan 8.230 nan 0.000 0.411 25 S N -0.559 115.247 115.700 0.176 0.000 2.564 25 S HA 0.056 4.526 4.470 -0.000 0.000 0.278 25 S C -0.126 174.670 174.600 0.327 0.000 1.333 25 S CA -0.260 58.062 58.200 0.205 0.000 1.048 25 S CB 0.715 63.984 63.200 0.115 0.000 0.900 25 S HN 0.461 nan 8.310 nan 0.000 0.505 26 W N 1.451 122.749 121.300 -0.004 0.000 2.539 26 W HA 0.120 4.780 4.660 -0.000 0.000 0.281 26 W C 1.645 178.161 176.519 -0.004 0.000 1.220 26 W CA 0.214 57.556 57.345 -0.004 0.000 1.332 26 W CB -1.160 28.295 29.460 -0.009 0.000 1.095 26 W HN 0.706 nan 8.180 nan 0.000 0.571 27 T N 1.361 116.050 114.554 0.225 0.000 3.803 27 T HA -0.197 4.153 4.350 -0.000 0.000 0.376 27 T C 0.555 175.318 174.700 0.105 0.000 0.761 27 T CA 0.925 63.097 62.100 0.121 0.000 1.962 27 T CB -1.303 67.612 68.868 0.079 0.000 1.780 27 T HN -0.002 nan 8.240 nan 0.000 0.771 28 T N 0.000 114.636 114.554 0.136 0.000 3.816 28 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 28 T CA 0.000 62.169 62.100 0.115 0.000 1.349 28 T CB 0.000 68.959 68.868 0.151 0.000 0.612 28 T HN 0.000 nan 8.240 nan 0.000 0.658