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 2r36_1_B DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH 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 0.000 175.791 175.800 -0.015 0.000 0.967 1 F CA 0.000 57.993 58.000 -0.012 0.000 1.383 1 F CB 0.000 38.992 39.000 -0.013 0.000 1.145 2 V N 1.697 121.653 119.914 0.069 0.000 2.221 2 V HA -0.110 3.981 4.120 -0.049 0.000 0.244 2 V C 0.573 176.669 176.094 0.002 0.000 1.043 2 V CA 2.118 64.416 62.300 -0.004 0.000 0.996 2 V CB -0.798 31.039 31.823 0.023 0.000 0.636 2 V HN 0.922 nan 8.190 nan 0.000 0.454 3 N N -2.226 116.539 118.700 0.109 0.000 3.339 3 N HA 0.550 5.261 4.740 -0.049 0.000 0.275 3 N C -1.748 173.836 175.510 0.124 0.000 1.514 3 N CA -0.669 52.469 53.050 0.146 0.000 0.879 3 N CB 1.395 39.894 38.487 0.019 0.000 1.557 3 N HN 0.610 nan 8.380 nan 0.000 0.524 4 Q N -0.777 119.054 119.800 0.052 0.000 2.994 4 Q HA 0.228 4.539 4.340 -0.049 0.000 0.287 4 Q C -2.052 173.917 176.000 -0.052 0.000 0.916 4 Q CA -0.876 54.920 55.803 -0.013 0.000 0.806 4 Q CB 0.718 29.461 28.738 0.009 0.000 1.711 4 Q HN 0.491 nan 8.270 nan 0.000 0.477 5 H N 0.992 120.071 119.070 0.014 0.000 2.668 5 H HA 0.480 5.005 4.556 -0.052 0.000 0.303 5 H C -0.841 174.484 175.328 -0.004 0.000 1.074 5 H CA -0.058 55.997 56.048 0.012 0.000 1.406 5 H CB 0.732 30.497 29.762 0.005 0.000 1.442 5 H HN 0.361 nan 8.280 nan 0.000 0.482 6 L N 4.620 125.934 121.223 0.152 0.000 2.316 6 L HA 0.332 4.643 4.340 -0.049 0.000 0.280 6 L C -0.538 176.405 176.870 0.122 0.000 1.006 6 L CA -0.376 54.523 54.840 0.098 0.000 0.836 6 L CB 1.056 43.154 42.059 0.065 0.000 1.221 6 L HN 0.522 nan 8.230 nan 0.000 0.418 7 C N 2.183 121.558 119.300 0.125 0.000 2.712 7 C HA 0.910 5.340 4.460 -0.049 0.000 0.308 7 C C 1.041 176.110 174.990 0.131 0.000 1.201 7 C CA 0.005 59.096 59.018 0.120 0.000 1.554 7 C CB 0.965 28.755 27.740 0.084 0.000 2.117 7 C HN 1.106 nan 8.230 nan 0.000 0.480 8 G N 2.672 111.523 108.800 0.086 0.000 2.536 8 G HA2 -0.293 3.637 3.960 -0.049 0.000 0.280 8 G HA3 -0.293 3.637 3.960 -0.049 0.000 0.280 8 G C 1.119 175.966 174.900 -0.089 0.000 1.152 8 G CA 0.910 46.021 45.100 0.018 0.000 0.970 8 G HN 1.594 nan 8.290 nan 0.000 0.549 9 S N -0.236 115.351 115.700 -0.188 0.000 2.522 9 S HA 0.017 4.458 4.470 -0.049 0.000 0.227 9 S C 1.640 176.050 174.600 -0.318 0.000 0.986 9 S CA 1.632 59.659 58.200 -0.287 0.000 0.929 9 S CB -0.359 62.645 63.200 -0.325 0.000 0.769 9 S HN 0.727 nan 8.310 nan 0.000 0.529 10 H N 0.280 119.303 119.070 -0.077 0.000 2.502 10 H HA 0.216 4.746 4.556 -0.042 0.000 0.283 10 H C 1.883 177.159 175.328 -0.086 0.000 1.015 10 H CA 0.901 56.905 56.048 -0.073 0.000 1.298 10 H CB -0.072 29.660 29.762 -0.051 0.000 1.411 10 H HN 0.359 nan 8.280 nan 0.000 0.556 11 L N 1.335 122.560 121.223 0.004 0.000 2.095 11 L HA -0.090 4.221 4.340 -0.049 0.000 0.204 11 L C 2.480 179.260 176.870 -0.150 0.000 1.080 11 L CA 0.799 55.623 54.840 -0.027 0.000 0.759 11 L CB -0.371 41.711 42.059 0.039 0.000 0.914 11 L HN 0.086 nan 8.230 nan 0.000 0.439 12 V N -3.859 115.895 119.914 -0.266 0.000 2.548 12 V HA -0.108 3.982 4.120 -0.049 0.000 0.249 12 V C 2.108 178.012 176.094 -0.315 0.000 1.055 12 V CA 1.431 63.483 62.300 -0.413 0.000 1.065 12 V CB -0.943 30.620 31.823 -0.432 0.000 0.681 12 V HN 0.466 nan 8.190 nan 0.000 0.462 13 E N 1.222 121.316 120.200 -0.178 0.000 2.107 13 E HA -0.028 4.293 4.350 -0.049 0.000 0.191 13 E C 2.379 178.967 176.600 -0.021 0.000 0.982 13 E CA 1.205 57.562 56.400 -0.072 0.000 0.809 13 E CB -0.272 29.391 29.700 -0.061 0.000 0.756 13 E HN 0.705 nan 8.360 nan 0.000 0.459 14 A N 1.023 123.802 122.820 -0.069 0.000 1.930 14 A HA -0.120 4.171 4.320 -0.049 0.000 0.217 14 A C 2.138 179.677 177.584 -0.076 0.000 1.175 14 A CA 0.877 52.876 52.037 -0.064 0.000 0.627 14 A CB -0.467 18.492 19.000 -0.069 0.000 0.815 14 A HN 0.119 nan 8.150 nan 0.000 0.443 15 L N -2.045 119.072 121.223 -0.176 0.000 2.093 15 L HA -0.160 4.151 4.340 -0.049 0.000 0.208 15 L C 2.550 179.299 176.870 -0.201 0.000 1.085 15 L CA 1.643 56.325 54.840 -0.263 0.000 0.755 15 L CB -0.608 41.093 42.059 -0.598 0.000 0.904 15 L HN 0.641 nan 8.230 nan 0.000 0.435 16 Y N 0.193 120.309 120.300 -0.308 0.000 2.165 16 Y HA -0.310 4.216 4.550 -0.040 0.000 0.286 16 Y C 2.347 178.265 175.900 0.029 0.000 1.155 16 Y CA 1.644 59.727 58.100 -0.029 0.000 1.164 16 Y CB -0.004 38.451 38.460 -0.008 0.000 0.978 16 Y HN 0.033 nan 8.280 nan 0.000 0.513 17 L N -0.734 120.387 121.223 -0.170 0.000 2.044 17 L HA -0.108 4.202 4.340 -0.049 0.000 0.205 17 L C 2.351 179.139 176.870 -0.137 0.000 1.075 17 L CA 1.305 56.008 54.840 -0.227 0.000 0.747 17 L CB -0.693 41.332 42.059 -0.056 0.000 0.903 17 L HN 0.170 nan 8.230 nan 0.000 0.435 18 V N -1.357 118.525 119.914 -0.054 0.000 2.407 18 V HA -0.331 3.759 4.120 -0.049 0.000 0.248 18 V C 2.413 178.510 176.094 0.005 0.000 1.055 18 V CA 1.847 64.147 62.300 0.000 0.000 1.049 18 V CB -0.481 31.368 31.823 0.043 0.000 0.662 18 V HN 0.605 nan 8.190 nan 0.000 0.455 19 C N -1.165 118.146 119.300 0.018 0.000 2.544 19 C HA 0.492 4.923 4.460 -0.049 0.000 0.280 19 C C 1.924 176.922 174.990 0.012 0.000 1.295 19 C CA 0.345 59.401 59.018 0.065 0.000 1.702 19 C CB -0.864 26.989 27.740 0.189 0.000 2.090 19 C HN 0.818 nan 8.230 nan 0.000 0.493 20 G N 0.291 109.056 108.800 -0.058 0.000 2.514 20 G HA2 -0.303 3.627 3.960 -0.049 0.000 0.265 20 G HA3 -0.303 3.627 3.960 -0.049 0.000 0.265 20 G C 0.801 175.677 174.900 -0.041 0.000 1.150 20 G CA 0.451 45.475 45.100 -0.127 0.000 0.959 20 G HN 0.346 nan 8.290 nan 0.000 0.556 21 E N 0.559 120.741 120.200 -0.030 0.000 2.209 21 E HA -0.135 4.185 4.350 -0.049 0.000 0.196 21 E C 2.776 179.381 176.600 0.007 0.000 0.993 21 E CA 1.549 57.947 56.400 -0.004 0.000 0.819 21 E CB -0.049 29.647 29.700 -0.006 0.000 0.745 21 E HN 0.445 nan 8.360 nan 0.000 0.477 22 R N -0.481 120.029 120.500 0.017 0.000 2.073 22 R HA -0.039 4.272 4.340 -0.049 0.000 0.234 22 R C 1.121 177.440 176.300 0.032 0.000 1.134 22 R CA 1.042 57.159 56.100 0.030 0.000 0.952 22 R CB -0.358 29.969 30.300 0.044 0.000 0.850 22 R HN 0.257 nan 8.270 nan 0.000 0.433 23 G N -1.235 107.598 108.800 0.056 0.000 2.662 23 G HA2 -0.082 3.849 3.960 -0.049 0.000 0.686 23 G HA3 -0.082 3.849 3.960 -0.049 0.000 0.686 23 G C -0.432 174.541 174.900 0.123 0.000 1.271 23 G CA -0.416 44.696 45.100 0.020 0.000 0.816 23 G HN 0.262 nan 8.290 nan 0.000 0.608 24 F N -1.836 118.144 119.950 0.050 0.000 2.712 24 F HA 0.942 5.442 4.527 -0.045 0.000 0.367 24 F C -0.499 175.375 175.800 0.123 0.000 1.132 24 F CA -2.261 55.802 58.000 0.105 0.000 1.066 24 F CB 1.605 40.675 39.000 0.118 0.000 1.416 24 F HN 0.601 nan 8.300 nan 0.000 0.515 25 F N 1.184 121.355 119.950 0.369 0.000 2.730 25 F HA 0.324 4.822 4.527 -0.048 0.000 0.335 25 F C -1.802 174.211 175.800 0.354 0.000 1.212 25 F CA -0.822 57.324 58.000 0.242 0.000 1.016 25 F CB 1.277 40.344 39.000 0.112 0.000 1.290 25 F HN 0.592 nan 8.300 nan 0.000 0.495 26 Y N 4.905 125.536 120.300 0.551 0.000 2.353 26 Y HA 0.511 5.041 4.550 -0.034 0.000 0.340 26 Y C -0.429 175.658 175.900 0.313 0.000 0.972 26 Y CA -0.520 57.807 58.100 0.378 0.000 1.157 26 Y CB 1.174 39.830 38.460 0.327 0.000 1.157 26 Y HN 0.498 nan 8.280 nan 0.000 0.495 27 T N 6.431 120.848 114.554 -0.229 0.000 3.008 27 T HA 0.482 4.803 4.350 -0.049 0.000 0.328 27 T C -2.710 171.761 174.700 -0.382 0.000 1.020 27 T CA -1.475 60.487 62.100 -0.230 0.000 1.043 27 T CB 1.037 69.863 68.868 -0.071 0.000 1.010 27 T HN 0.479 nan 8.240 nan 0.000 0.466 28 P HA 0.443 nan 4.420 nan 0.000 0.278 28 P C -0.280 176.948 177.300 -0.121 0.000 1.258 28 P CA -0.757 62.175 63.100 -0.280 0.000 0.811 28 P CB 0.937 32.518 31.700 -0.198 0.000 1.063 29 K N 1.224 121.581 120.400 -0.072 0.000 2.715 29 K HA 0.086 4.376 4.320 -0.049 0.000 0.248 29 K C 0.839 177.424 176.600 -0.024 0.000 1.276 29 K CA 0.095 56.356 56.287 -0.042 0.000 1.209 29 K CB -1.272 31.212 32.500 -0.027 0.000 1.509 29 K HN 0.677 nan 8.250 nan 0.000 0.261 30 T N 0.000 114.540 114.554 -0.024 0.000 3.816 30 T HA 0.000 4.321 4.350 -0.049 0.000 0.228 30 T CA 0.000 62.096 62.100 -0.007 0.000 1.349 30 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 30 T HN 0.000 nan 8.240 nan 0.000 0.658