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 3f50_1_A DATA FIRST_RESID 1 DATA SEQUENCE SGIVQQQNNL LRAIEAQQHL LQLTVWGIKQ LQAR 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 0.000 174.599 174.600 -0.001 0.000 1.055 1 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 1 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 2 G N 0.136 108.936 108.800 -0.001 0.000 2.850 2 G HA2 0.515 4.467 3.960 -0.013 0.000 0.211 2 G HA3 0.515 4.467 3.960 -0.013 0.000 0.211 2 G C 1.541 176.440 174.900 -0.002 0.000 1.124 2 G CA 1.638 46.737 45.100 -0.001 0.000 0.769 2 G HN 1.692 nan 8.290 nan 0.000 0.535 3 I N 0.717 121.286 120.570 -0.002 0.000 2.179 3 I HA -0.007 4.155 4.170 -0.013 0.000 0.242 3 I C 2.713 178.829 176.117 -0.003 0.000 1.088 3 I CA 1.791 63.090 61.300 -0.002 0.000 1.357 3 I CB -1.132 36.866 38.000 -0.002 0.000 1.051 3 I HN 0.088 nan 8.210 nan 0.000 0.409 4 V N 0.378 120.290 119.914 -0.002 0.000 2.828 4 V HA -0.307 3.806 4.120 -0.013 0.000 0.260 4 V C 2.573 178.665 176.094 -0.002 0.000 1.101 4 V CA 2.326 64.625 62.300 -0.002 0.000 1.123 4 V CB -0.426 31.396 31.823 -0.002 0.000 0.704 4 V HN 0.886 nan 8.190 nan 0.000 0.493 5 Q N -0.080 119.719 119.800 -0.002 0.000 2.187 5 Q HA -0.148 4.184 4.340 -0.013 0.000 0.199 5 Q C 2.176 178.174 176.000 -0.003 0.000 0.957 5 Q CA 1.560 57.361 55.803 -0.002 0.000 0.857 5 Q CB -0.321 28.416 28.738 -0.002 0.000 0.929 5 Q HN 0.683 nan 8.270 nan 0.000 0.453 6 Q N -0.693 119.105 119.800 -0.003 0.000 2.187 6 Q HA -0.144 4.188 4.340 -0.013 0.000 0.199 6 Q C 1.720 177.717 176.000 -0.006 0.000 0.957 6 Q CA 0.924 56.724 55.803 -0.004 0.000 0.857 6 Q CB 0.123 28.858 28.738 -0.004 0.000 0.929 6 Q HN 0.479 nan 8.270 nan 0.000 0.453 7 Q N 0.617 120.414 119.800 -0.005 0.000 2.133 7 Q HA -0.213 4.119 4.340 -0.013 0.000 0.208 7 Q C 1.689 177.685 176.000 -0.007 0.000 0.991 7 Q CA 1.754 57.553 55.803 -0.006 0.000 0.867 7 Q CB -0.438 28.297 28.738 -0.005 0.000 0.911 7 Q HN 0.379 nan 8.270 nan 0.000 0.417 8 N N 0.626 119.322 118.700 -0.006 0.000 2.396 8 N HA -0.087 4.646 4.740 -0.013 0.000 0.180 8 N C 1.319 176.824 175.510 -0.009 0.000 1.028 8 N CA 0.598 53.644 53.050 -0.007 0.000 0.893 8 N CB 0.030 38.514 38.487 -0.004 0.000 0.967 8 N HN 0.166 nan 8.380 nan 0.000 0.440 9 N N -0.088 118.607 118.700 -0.008 0.000 2.300 9 N HA 0.017 4.749 4.740 -0.013 0.000 0.179 9 N C 1.491 176.993 175.510 -0.013 0.000 1.016 9 N CA 0.459 53.503 53.050 -0.010 0.000 0.876 9 N CB 0.015 38.498 38.487 -0.007 0.000 0.979 9 N HN 0.314 nan 8.380 nan 0.000 0.432 10 L N 0.414 121.629 121.223 -0.013 0.000 2.027 10 L HA -0.107 4.225 4.340 -0.013 0.000 0.206 10 L C 2.357 179.214 176.870 -0.021 0.000 1.074 10 L CA 0.622 55.453 54.840 -0.016 0.000 0.745 10 L CB -0.488 41.563 42.059 -0.012 0.000 0.898 10 L HN 0.113 nan 8.230 nan 0.000 0.433 11 L N 0.224 121.435 121.223 -0.019 0.000 2.012 11 L HA -0.238 4.094 4.340 -0.013 0.000 0.210 11 L C 2.706 179.556 176.870 -0.033 0.000 1.073 11 L CA 1.677 56.504 54.840 -0.023 0.000 0.748 11 L CB -0.351 41.698 42.059 -0.016 0.000 0.891 11 L HN 0.050 nan 8.230 nan 0.000 0.431 12 R N -0.513 119.970 120.500 -0.028 0.000 2.152 12 R HA -0.057 4.275 4.340 -0.013 0.000 0.232 12 R C 2.092 178.362 176.300 -0.049 0.000 1.117 12 R CA 1.364 57.444 56.100 -0.034 0.000 0.981 12 R CB -0.502 29.786 30.300 -0.019 0.000 0.870 12 R HN 0.602 nan 8.270 nan 0.000 0.451 13 A N -0.187 122.607 122.820 -0.042 0.000 1.878 13 A HA 0.025 4.337 4.320 -0.013 0.000 0.213 13 A C 2.096 179.643 177.584 -0.062 0.000 1.192 13 A CA 0.797 52.807 52.037 -0.045 0.000 0.619 13 A CB -0.331 18.651 19.000 -0.030 0.000 0.837 13 A HN 0.244 nan 8.150 nan 0.000 0.446 14 I N -0.255 120.281 120.570 -0.057 0.000 2.163 14 I HA -0.264 3.898 4.170 -0.013 0.000 0.243 14 I C 2.732 178.787 176.117 -0.104 0.000 1.085 14 I CA 1.825 63.088 61.300 -0.062 0.000 1.347 14 I CB -0.342 37.631 38.000 -0.045 0.000 1.044 14 I HN 0.492 nan 8.210 nan 0.000 0.408 15 E N 0.806 120.930 120.200 -0.127 0.000 2.118 15 E HA -0.243 4.099 4.350 -0.013 0.000 0.195 15 E C 2.109 178.447 176.600 -0.438 0.000 0.992 15 E CA 1.360 57.626 56.400 -0.223 0.000 0.804 15 E CB -0.248 29.360 29.700 -0.152 0.000 0.741 15 E HN 0.622 nan 8.360 nan 0.000 0.458 16 A N -0.255 122.394 122.820 -0.286 0.000 1.935 16 A HA 0.002 4.314 4.320 -0.013 0.000 0.214 16 A C 2.276 179.762 177.584 -0.163 0.000 1.178 16 A CA 1.296 53.176 52.037 -0.261 0.000 0.640 16 A CB -0.464 18.476 19.000 -0.099 0.000 0.825 16 A HN 0.519 nan 8.150 nan 0.000 0.447 17 Q N -0.898 118.834 119.800 -0.112 0.000 2.135 17 Q HA -0.282 4.051 4.340 -0.013 0.000 0.204 17 Q C 2.265 178.232 176.000 -0.056 0.000 0.981 17 Q CA 1.779 57.545 55.803 -0.060 0.000 0.856 17 Q CB -0.153 28.556 28.738 -0.047 0.000 0.902 17 Q HN 0.709 nan 8.270 nan 0.000 0.425 18 Q N 0.345 120.081 119.800 -0.106 0.000 2.061 18 Q HA -0.198 4.135 4.340 -0.013 0.000 0.204 18 Q C 1.357 177.379 176.000 0.036 0.000 0.984 18 Q CA 1.938 57.706 55.803 -0.060 0.000 0.846 18 Q CB -0.225 28.453 28.738 -0.100 0.000 0.902 18 Q HN 0.633 nan 8.270 nan 0.000 0.421 19 H N -0.920 118.150 119.070 -0.000 0.000 2.457 19 H HA -0.017 4.539 4.556 -0.000 0.000 0.294 19 H C 1.856 177.184 175.328 -0.000 0.000 1.064 19 H CA 0.761 56.809 56.048 -0.000 0.000 1.330 19 H CB 0.160 29.922 29.762 -0.000 0.000 1.395 19 H HN 0.196 nan 8.280 nan 0.000 0.541 20 L N 0.323 121.603 121.223 0.095 0.000 2.156 20 L HA -0.137 4.196 4.340 -0.013 0.000 0.208 20 L C 2.099 178.993 176.870 0.040 0.000 1.095 20 L CA 0.534 55.406 54.840 0.054 0.000 0.770 20 L CB -0.144 41.931 42.059 0.027 0.000 0.914 20 L HN 0.310 nan 8.230 nan 0.000 0.439 21 L N -0.630 120.615 121.223 0.036 0.000 1.961 21 L HA -0.295 4.037 4.340 -0.013 0.000 0.210 21 L C 2.635 179.525 176.870 0.034 0.000 1.072 21 L CA 1.543 56.400 54.840 0.028 0.000 0.749 21 L CB -0.417 41.654 42.059 0.021 0.000 0.889 21 L HN 0.233 nan 8.230 nan 0.000 0.432 22 Q N -0.357 119.473 119.800 0.049 0.000 2.096 22 Q HA -0.271 4.062 4.340 -0.013 0.000 0.208 22 Q C 2.242 178.259 176.000 0.028 0.000 0.993 22 Q CA 1.852 57.679 55.803 0.040 0.000 0.862 22 Q CB -0.334 28.433 28.738 0.048 0.000 0.915 22 Q HN 0.427 nan 8.270 nan 0.000 0.416 23 L N -0.614 120.630 121.223 0.034 0.000 2.127 23 L HA -0.230 4.103 4.340 -0.013 0.000 0.211 23 L C 2.279 179.158 176.870 0.016 0.000 1.089 23 L CA 1.237 56.090 54.840 0.022 0.000 0.757 23 L CB -0.331 41.745 42.059 0.028 0.000 0.899 23 L HN 0.254 nan 8.230 nan 0.000 0.434 24 T N -1.576 112.989 114.554 0.018 0.000 2.939 24 T HA -0.044 4.299 4.350 -0.013 0.000 0.254 24 T C 1.935 176.642 174.700 0.011 0.000 1.041 24 T CA 0.593 62.701 62.100 0.013 0.000 1.142 24 T CB 0.170 69.046 68.868 0.013 0.000 0.874 24 T HN -0.012 nan 8.240 nan 0.000 0.452 25 V N 0.515 120.437 119.914 0.013 0.000 2.469 25 V HA -0.199 3.914 4.120 -0.013 0.000 0.251 25 V C 2.234 178.333 176.094 0.008 0.000 1.064 25 V CA 1.867 64.173 62.300 0.010 0.000 1.066 25 V CB -0.679 31.151 31.823 0.012 0.000 0.667 25 V HN 0.764 nan 8.190 nan 0.000 0.461 26 W N 0.494 121.799 121.300 0.008 0.000 2.380 26 W HA -0.101 4.551 4.660 -0.013 0.000 0.317 26 W C 2.330 178.852 176.519 0.004 0.000 1.196 26 W CA 1.025 58.373 57.345 0.005 0.000 1.307 26 W CB -1.042 28.421 29.460 0.004 0.000 1.157 26 W HN 0.511 nan 8.180 nan 0.000 0.483 27 G N 0.593 109.396 108.800 0.005 0.000 2.513 27 G HA2 -0.308 3.644 3.960 -0.013 0.000 0.219 27 G HA3 -0.308 3.644 3.960 -0.013 0.000 0.219 27 G C 1.530 176.432 174.900 0.004 0.000 1.160 27 G CA 1.770 46.872 45.100 0.004 0.000 0.767 27 G HN 0.542 nan 8.290 nan 0.000 0.571 28 I N 1.252 121.825 120.570 0.004 0.000 2.110 28 I HA -0.030 4.132 4.170 -0.013 0.000 0.236 28 I C 3.331 179.450 176.117 0.003 0.000 1.068 28 I CA 1.721 63.023 61.300 0.004 0.000 1.333 28 I CB -0.550 37.452 38.000 0.004 0.000 1.054 28 I HN 0.273 nan 8.210 nan 0.000 0.402 29 K N 0.688 121.090 120.400 0.003 0.000 2.442 29 K HA -0.232 4.080 4.320 -0.013 0.000 0.200 29 K C 1.878 178.479 176.600 0.002 0.000 1.045 29 K CA 1.953 58.242 56.287 0.003 0.000 0.937 29 K CB -0.971 31.530 32.500 0.003 0.000 0.757 29 K HN 0.649 nan 8.250 nan 0.000 0.474 30 Q N -1.071 118.731 119.800 0.002 0.000 2.200 30 Q HA 0.084 4.416 4.340 -0.013 0.000 0.197 30 Q C 1.870 177.871 176.000 0.001 0.000 0.953 30 Q CA 0.503 56.307 55.803 0.001 0.000 0.851 30 Q CB 0.035 28.774 28.738 0.001 0.000 0.938 30 Q HN 0.391 nan 8.270 nan 0.000 0.488 31 L N 1.842 123.066 121.223 0.002 0.000 2.740 31 L HA -0.089 4.244 4.340 -0.013 0.000 0.242 31 L C 0.340 177.211 176.870 0.001 0.000 1.175 31 L CA 1.256 56.097 54.840 0.002 0.000 0.859 31 L CB -0.176 41.884 42.059 0.002 0.000 0.992 31 L HN 0.237 nan 8.230 nan 0.000 0.454 32 Q N -1.028 118.773 119.800 0.001 0.000 3.041 32 Q HA 0.312 4.645 4.340 -0.013 0.000 0.372 32 Q C 0.980 176.981 176.000 0.001 0.000 1.241 32 Q CA 0.365 56.168 55.803 0.001 0.000 1.010 32 Q CB 0.504 29.243 28.738 0.001 0.000 1.467 32 Q HN 0.464 nan 8.270 nan 0.000 0.462 33 A N 0.133 122.954 122.820 0.001 0.000 2.138 33 A HA 0.565 4.877 4.320 -0.013 0.000 0.203 33 A C 0.962 178.547 177.584 0.001 0.000 1.286 33 A CA 0.833 52.870 52.037 0.001 0.000 0.929 33 A CB 0.528 19.529 19.000 0.000 0.000 0.975 33 A HN 0.436 nan 8.150 nan 0.000 0.480 34 R N 0.000 120.500 120.500 0.001 0.000 2.786 34 R HA 0.000 4.332 4.340 -0.013 0.000 0.208 34 R CA 0.000 nan 56.100 nan 0.000 0.921 34 R CB 0.000 nan 30.300 nan 0.000 0.687 34 R HN 0.000 nan 8.270 nan 0.000 0.535