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 2xpp_1_B DATA FIRST_RESID 44 DATA SEQUENCE IDYGDRDSLF FEIFGTGEEY RYVL 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 44 I HA 0.000 nan 4.170 nan 0.000 0.288 44 I C 0.000 175.849 176.117 -0.447 0.000 1.063 44 I CA 0.000 61.057 61.300 -0.404 0.000 1.566 44 I CB 0.000 37.562 38.000 -0.731 0.000 1.214 45 D N 4.915 125.122 120.400 -0.322 0.000 2.411 45 D HA 0.220 4.860 4.640 -0.000 0.000 0.225 45 D C 0.323 176.489 176.300 -0.223 0.000 1.156 45 D CA 0.009 53.894 54.000 -0.192 0.000 0.874 45 D CB 0.651 41.399 40.800 -0.087 0.000 1.034 45 D HN 0.417 nan 8.370 nan 0.000 0.502 46 Y N 1.981 122.268 120.300 -0.022 0.000 2.352 46 Y HA -0.029 4.521 4.550 -0.000 0.000 0.292 46 Y C 2.501 178.376 175.900 -0.041 0.000 1.136 46 Y CA 0.950 59.026 58.100 -0.040 0.000 1.227 46 Y CB 0.025 38.456 38.460 -0.049 0.000 0.991 46 Y HN 0.515 nan 8.280 nan 0.000 0.545 47 G N 0.039 108.899 108.800 0.101 0.000 2.440 47 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.218 47 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.218 47 G C 1.274 176.198 174.900 0.040 0.000 1.154 47 G CA 1.407 46.549 45.100 0.071 0.000 0.767 47 G HN 0.286 nan 8.290 nan 0.000 0.552 48 D N 0.193 120.601 120.400 0.012 0.000 2.149 48 D HA -0.032 4.608 4.640 -0.000 0.000 0.201 48 D C 2.694 178.988 176.300 -0.011 0.000 0.972 48 D CA 0.369 54.370 54.000 0.002 0.000 0.835 48 D CB -0.121 40.670 40.800 -0.014 0.000 0.966 48 D HN 0.020 nan 8.370 nan 0.000 0.476 49 R N 1.078 121.559 120.500 -0.033 0.000 2.091 49 R HA -0.096 4.244 4.340 -0.000 0.000 0.238 49 R C 1.606 177.887 176.300 -0.031 0.000 1.136 49 R CA 0.871 56.959 56.100 -0.021 0.000 0.959 49 R CB -0.851 29.433 30.300 -0.025 0.000 0.856 49 R HN 0.240 nan 8.270 nan 0.000 0.437 50 D N 0.077 120.421 120.400 -0.094 0.000 2.144 50 D HA -0.064 4.576 4.640 -0.000 0.000 0.199 50 D C 1.831 177.898 176.300 -0.389 0.000 0.984 50 D CA 1.194 54.996 54.000 -0.329 0.000 0.834 50 D CB -0.151 40.471 40.800 -0.297 0.000 0.955 50 D HN 0.049 nan 8.370 nan 0.000 0.465 51 S N 0.215 115.873 115.700 -0.069 0.000 2.382 51 S HA -0.108 4.362 4.470 -0.000 0.000 0.228 51 S C 1.776 176.424 174.600 0.080 0.000 1.027 51 S CA 0.329 58.589 58.200 0.100 0.000 0.991 51 S CB -0.124 63.150 63.200 0.123 0.000 0.823 51 S HN 0.192 nan 8.310 nan 0.000 0.469 52 L N 0.771 122.016 121.223 0.036 0.000 2.109 52 L HA 0.139 4.479 4.340 -0.000 0.000 0.207 52 L C 1.832 178.736 176.870 0.056 0.000 1.086 52 L CA 1.482 56.347 54.840 0.041 0.000 0.760 52 L CB -0.806 41.270 42.059 0.028 0.000 0.910 52 L HN 0.276 nan 8.230 nan 0.000 0.437 53 F N -0.289 119.598 119.950 -0.106 0.000 2.095 53 F HA -0.296 4.232 4.527 0.001 0.000 0.298 53 F C 1.955 177.791 175.800 0.061 0.000 1.104 53 F CA 1.832 59.813 58.000 -0.033 0.000 1.232 53 F CB -0.347 38.550 39.000 -0.172 0.000 0.987 53 F HN 0.131 nan 8.300 nan 0.000 0.475 54 F N 0.813 120.941 119.950 0.297 0.000 2.234 54 F HA -0.117 4.410 4.527 -0.001 0.000 0.299 54 F C 2.382 178.197 175.800 0.024 0.000 1.087 54 F CA 1.210 59.302 58.000 0.153 0.000 1.340 54 F CB -1.350 37.748 39.000 0.163 0.000 1.031 54 F HN 0.088 nan 8.300 nan 0.000 0.500 55 E N 0.289 120.579 120.200 0.149 0.000 2.110 55 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 55 E C 2.307 178.865 176.600 -0.070 0.000 0.988 55 E CA 1.267 57.691 56.400 0.041 0.000 0.804 55 E CB -0.244 29.463 29.700 0.013 0.000 0.745 55 E HN 0.408 nan 8.360 nan 0.000 0.458 56 I N -0.573 119.877 120.570 -0.201 0.000 2.235 56 I HA -0.186 3.984 4.170 -0.000 0.000 0.241 56 I C 1.608 177.403 176.117 -0.538 0.000 1.085 56 I CA 1.172 62.180 61.300 -0.486 0.000 1.378 56 I CB -0.000 37.502 38.000 -0.829 0.000 1.076 56 I HN 0.022 nan 8.210 nan 0.000 0.415 57 F N 0.166 119.987 119.950 -0.214 0.000 2.720 57 F HA 0.358 4.885 4.527 -0.001 0.000 0.301 57 F C 1.597 177.374 175.800 -0.039 0.000 1.103 57 F CA 0.291 58.167 58.000 -0.207 0.000 1.291 57 F CB 0.074 38.763 39.000 -0.519 0.000 1.086 57 F HN 0.151 nan 8.300 nan 0.000 0.592 58 G N 1.186 110.092 108.800 0.177 0.000 2.575 58 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.267 58 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.267 58 G C 0.662 175.706 174.900 0.239 0.000 1.264 58 G CA 0.383 45.584 45.100 0.168 0.000 0.935 58 G HN 0.382 nan 8.290 nan 0.000 0.568 59 T N -2.920 111.691 114.554 0.097 0.000 3.182 59 T HA 0.546 4.896 4.350 -0.000 0.000 0.277 59 T C 1.982 176.730 174.700 0.080 0.000 1.013 59 T CA 1.289 63.423 62.100 0.057 0.000 0.900 59 T CB 0.370 69.158 68.868 -0.134 0.000 1.098 59 T HN 2.774 nan 8.240 nan 0.000 0.543 60 G N 1.697 110.561 108.800 0.106 0.000 2.162 60 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.260 60 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.260 60 G C 0.758 175.696 174.900 0.063 0.000 0.976 60 G CA 0.370 45.528 45.100 0.096 0.000 0.655 60 G HN 0.512 nan 8.290 nan 0.000 0.533 61 E N -0.059 120.158 120.200 0.028 0.000 2.307 61 E HA 0.093 4.443 4.350 -0.000 0.000 0.195 61 E C 2.111 178.702 176.600 -0.016 0.000 0.975 61 E CA 0.823 57.228 56.400 0.008 0.000 0.878 61 E CB -0.037 29.655 29.700 -0.013 0.000 0.845 61 E HN 0.568 nan 8.360 nan 0.000 0.488 62 E N 0.346 120.494 120.200 -0.088 0.000 2.086 62 E HA -0.193 4.157 4.350 -0.000 0.000 0.200 62 E C 0.819 177.171 176.600 -0.414 0.000 1.012 62 E CA 1.466 57.671 56.400 -0.324 0.000 0.812 62 E CB -0.292 29.111 29.700 -0.495 0.000 0.743 62 E HN 0.364 nan 8.360 nan 0.000 0.453 63 Y N -1.274 119.075 120.300 0.081 0.000 2.584 63 Y HA 0.338 4.889 4.550 0.002 0.000 0.254 63 Y C 1.613 177.393 175.900 -0.201 0.000 1.177 63 Y CA -0.462 57.601 58.100 -0.062 0.000 1.216 63 Y CB 0.212 38.610 38.460 -0.104 0.000 1.172 63 Y HN -0.132 nan 8.280 nan 0.000 0.529 64 R N 0.565 121.092 120.500 0.046 0.000 2.159 64 R HA -0.236 4.104 4.340 -0.000 0.000 0.237 64 R C 1.775 178.067 176.300 -0.012 0.000 1.131 64 R CA 2.009 58.120 56.100 0.018 0.000 0.982 64 R CB -0.438 29.890 30.300 0.047 0.000 0.868 64 R HN 0.617 nan 8.270 nan 0.000 0.453 65 Y N -1.984 118.344 120.300 0.046 0.000 2.384 65 Y HA -0.104 4.446 4.550 -0.001 0.000 0.289 65 Y C 1.640 177.568 175.900 0.047 0.000 1.152 65 Y CA 0.659 58.780 58.100 0.035 0.000 1.258 65 Y CB -0.684 37.790 38.460 0.024 0.000 0.979 65 Y HN -0.194 nan 8.280 nan 0.000 0.549 66 V N 1.441 121.022 119.914 -0.554 0.000 2.515 66 V HA -0.184 3.936 4.120 -0.000 0.000 0.250 66 V C 1.449 177.468 176.094 -0.124 0.000 1.058 66 V CA 1.118 63.196 62.300 -0.369 0.000 1.064 66 V CB -0.592 30.997 31.823 -0.391 0.000 0.675 66 V HN 0.339 nan 8.190 nan 0.000 0.461 67 L N 0.000 121.172 121.223 -0.085 0.000 2.949 67 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 67 L CA 0.000 54.821 54.840 -0.032 0.000 0.813 67 L CB 0.000 42.045 42.059 -0.024 0.000 0.961 67 L HN 0.000 nan 8.230 nan 0.000 0.502