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 2dez_1_A DATA FIRST_RESID 1 DATA SEQUENCE YPIKPEAPGE DASPEELNRY YASLRHYLNL VTRQRY 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 Y HA 0.000 4.559 4.550 0.015 0.000 0.201 1 Y C 0.000 175.912 175.900 0.020 0.000 1.272 1 Y CA 0.000 58.105 58.100 0.007 0.000 1.940 1 Y CB 0.000 38.466 38.460 0.010 0.000 1.050 2 P HA 0.207 4.611 4.420 -0.027 0.000 0.282 2 P C -1.181 176.032 177.300 -0.144 0.000 1.274 2 P CA -0.526 62.532 63.100 -0.069 0.000 0.770 2 P CB 1.021 32.759 31.700 0.063 0.000 0.867 3 I N 3.032 123.633 120.570 0.051 0.000 2.286 3 I HA -0.189 3.903 4.170 -0.130 0.000 0.245 3 I C -0.373 175.753 176.117 0.015 0.000 1.104 3 I CA 1.604 62.913 61.300 0.015 0.000 1.397 3 I CB 0.865 38.929 38.000 0.108 0.000 1.072 3 I HN 0.283 8.588 8.210 0.159 0.000 0.417 4 K N -2.154 118.285 120.400 0.065 0.000 2.895 4 K HA 0.345 4.589 4.320 -0.126 0.000 0.191 4 K C -2.148 174.104 176.600 -0.580 0.000 1.117 4 K CA -2.878 53.290 56.287 -0.198 0.000 0.988 4 K CB 0.490 32.868 32.500 -0.204 0.000 1.181 4 K HN -0.409 8.070 8.250 0.382 0.000 0.598 5 P HA -0.062 4.175 4.420 -0.304 0.000 0.199 5 P C -0.740 176.462 177.300 -0.164 0.000 1.169 5 P CA 1.493 64.483 63.100 -0.184 0.000 0.900 5 P CB 0.801 32.550 31.700 0.082 0.000 0.733 6 E N -2.428 117.798 120.200 0.042 0.000 3.823 6 E HA -0.033 4.297 4.350 -0.032 0.000 0.225 6 E C -1.389 175.247 176.600 0.061 0.000 1.257 6 E CA 0.091 56.531 56.400 0.067 0.000 1.684 6 E CB 1.632 31.432 29.700 0.165 0.000 1.550 6 E HN -0.180 8.278 8.360 0.163 0.000 0.709 7 A N 1.186 124.084 122.820 0.129 0.000 2.348 7 A HA -0.096 3.918 4.320 -0.511 0.000 0.653 7 A C -1.702 175.757 177.584 -0.210 0.000 0.215 7 A CA 0.287 52.212 52.037 -0.185 0.000 0.165 7 A CB -1.024 17.915 19.000 -0.103 0.000 3.786 7 A HN 0.108 8.589 8.150 0.552 0.000 0.522 8 P HA 0.188 4.539 4.420 -0.115 0.000 0.344 8 P C -0.502 176.709 177.300 -0.149 0.000 1.321 8 P CA -0.457 62.524 63.100 -0.199 0.000 0.773 8 P CB 1.205 32.771 31.700 -0.223 0.000 1.723 9 G N -1.037 107.699 108.800 -0.107 0.000 2.887 9 G HA2 0.045 3.957 3.960 -0.079 0.000 0.210 9 G HA3 0.045 3.971 3.960 -0.057 0.000 0.210 9 G C -0.248 174.609 174.900 -0.071 0.000 1.964 9 G CA 0.350 45.404 45.100 -0.077 0.000 0.738 9 G HN 0.115 8.347 8.290 -0.095 0.000 0.790 10 E N -0.675 119.496 120.200 -0.049 0.000 2.639 10 E HA 0.057 4.380 4.350 -0.044 0.000 0.225 10 E C 0.215 176.798 176.600 -0.027 0.000 0.921 10 E CA -0.126 56.252 56.400 -0.037 0.000 1.184 10 E CB 0.915 30.599 29.700 -0.027 0.000 1.160 10 E HN -0.073 8.263 8.360 -0.041 0.000 0.547 11 D N 0.268 120.652 120.400 -0.026 0.000 2.137 11 D HA -0.182 4.451 4.640 -0.013 0.000 0.202 11 D C 0.983 177.275 176.300 -0.013 0.000 0.970 11 D CA 1.589 55.579 54.000 -0.017 0.000 0.837 11 D CB 0.542 41.334 40.800 -0.014 0.000 0.981 11 D HN -0.132 8.219 8.370 -0.032 0.000 0.475 12 A N 1.133 123.940 122.820 -0.021 0.000 5.023 12 A HA -0.400 3.907 4.320 -0.021 0.000 0.346 12 A C -0.388 177.202 177.584 0.011 0.000 1.724 12 A CA 1.507 53.538 52.037 -0.009 0.000 0.700 12 A CB -1.107 17.891 19.000 -0.004 0.000 1.464 12 A HN 0.012 8.142 8.150 -0.033 0.000 0.404 13 S N -1.848 113.860 115.700 0.012 0.000 3.349 13 S HA -0.209 4.265 4.470 0.007 0.000 0.854 13 S C -1.947 172.664 174.600 0.018 0.000 1.140 13 S CA -0.214 57.993 58.200 0.011 0.000 1.044 13 S CB -0.531 62.673 63.200 0.008 0.000 0.716 13 S HN -0.173 8.142 8.310 0.009 0.000 0.271 14 P HA -0.056 4.354 4.420 -0.018 0.000 0.236 14 P C -1.136 176.162 177.300 -0.003 0.000 1.172 14 P CA 2.150 65.245 63.100 -0.010 0.000 0.759 14 P CB 0.024 31.711 31.700 -0.022 0.000 0.843 15 E N -1.392 118.817 120.200 0.014 0.000 2.175 15 E HA -0.094 4.265 4.350 0.014 0.000 0.195 15 E C 1.893 178.523 176.600 0.051 0.000 0.934 15 E CA 1.992 58.405 56.400 0.022 0.000 0.870 15 E CB -0.434 29.276 29.700 0.017 0.000 0.838 15 E HN -0.044 8.245 8.360 0.015 0.081 0.474 16 E N 1.021 121.255 120.200 0.057 0.000 2.072 16 E HA -0.176 4.223 4.350 0.082 0.000 0.190 16 E C 2.436 179.132 176.600 0.160 0.000 0.982 16 E CA 2.262 58.711 56.400 0.081 0.000 0.803 16 E CB -0.594 29.133 29.700 0.045 0.000 0.755 16 E HN -0.497 7.888 8.360 0.040 0.000 0.453 17 L N -0.759 120.561 121.223 0.161 0.000 2.093 17 L HA -0.314 4.299 4.340 0.455 0.000 0.208 17 L C 1.752 178.840 176.870 0.364 0.000 1.085 17 L CA 3.373 58.405 54.840 0.320 0.000 0.755 17 L CB 0.014 42.195 42.059 0.204 0.000 0.904 17 L HN 0.283 8.572 8.230 0.097 0.000 0.435 18 N N -2.097 116.688 118.700 0.142 0.000 2.270 18 N HA -0.272 4.454 4.740 -0.024 0.000 0.181 18 N C 1.941 177.531 175.510 0.133 0.000 1.016 18 N CA 3.005 56.089 53.050 0.055 0.000 0.870 18 N CB 0.046 38.511 38.487 -0.037 0.000 0.979 18 N HN -0.181 8.168 8.380 0.093 0.086 0.431 19 R N 0.252 120.838 120.500 0.144 0.000 2.062 19 R HA -0.363 4.037 4.340 0.100 0.000 0.231 19 R C 2.059 178.457 176.300 0.164 0.000 1.136 19 R CA 3.873 60.052 56.100 0.132 0.000 0.948 19 R CB 0.156 30.523 30.300 0.111 0.000 0.845 19 R HN -0.027 8.115 8.270 0.139 0.211 0.430 20 Y N -0.301 120.055 120.300 0.093 0.000 2.274 20 Y HA -0.413 4.165 4.550 0.047 0.000 0.290 20 Y C 1.600 177.565 175.900 0.108 0.000 1.145 20 Y CA 2.890 61.036 58.100 0.076 0.000 1.203 20 Y CB -0.577 37.915 38.460 0.054 0.000 0.984 20 Y HN 0.097 8.594 8.280 0.362 0.000 0.533 21 Y N 0.633 120.647 120.300 -0.477 0.000 2.049 21 Y HA -0.637 3.390 4.550 -0.872 0.000 0.277 21 Y C 1.662 177.398 175.900 -0.273 0.000 1.143 21 Y CA 4.212 62.008 58.100 -0.506 0.000 1.115 21 Y CB -0.086 38.257 38.460 -0.195 0.000 0.975 21 Y HN -0.271 7.915 8.280 0.175 0.199 0.487 22 A N -4.195 118.673 122.820 0.079 0.000 2.066 22 A HA -0.254 4.087 4.320 0.036 0.000 0.218 22 A C 2.459 180.072 177.584 0.050 0.000 1.157 22 A CA 2.545 54.612 52.037 0.051 0.000 0.670 22 A CB -1.009 18.029 19.000 0.064 0.000 0.804 22 A HN -0.108 8.129 8.150 0.145 0.000 0.453 23 S N 0.272 116.000 115.700 0.047 0.000 2.428 23 S HA -0.218 4.370 4.470 0.196 0.000 0.230 23 S C 1.797 176.438 174.600 0.069 0.000 1.014 23 S CA 4.206 62.462 58.200 0.093 0.000 0.957 23 S CB 0.229 63.468 63.200 0.065 0.000 0.784 23 S HN -0.067 8.153 8.310 0.026 0.106 0.499 24 L N 2.526 123.704 121.223 -0.075 0.000 2.131 24 L HA -0.169 4.212 4.340 0.067 0.000 0.206 24 L C 1.304 178.157 176.870 -0.029 0.000 1.087 24 L CA 3.240 58.034 54.840 -0.077 0.000 0.767 24 L CB -0.109 41.748 42.059 -0.337 0.000 0.917 24 L HN -0.088 7.887 8.230 -0.190 0.142 0.441 25 R N -1.247 119.212 120.500 -0.069 0.000 2.092 25 R HA -0.292 4.011 4.340 -0.063 0.000 0.231 25 R C 2.515 178.842 176.300 0.044 0.000 1.119 25 R CA 2.035 58.111 56.100 -0.039 0.000 0.970 25 R CB -1.048 29.220 30.300 -0.055 0.000 0.864 25 R HN -0.158 7.967 8.270 -0.117 0.075 0.440 26 H N 0.760 119.835 119.070 0.009 0.000 2.299 26 H HA -0.319 4.251 4.556 0.023 0.000 0.302 26 H C 1.898 177.277 175.328 0.085 0.000 1.078 26 H CA 3.408 59.480 56.048 0.039 0.000 1.323 26 H CB 0.591 30.380 29.762 0.044 0.000 1.381 26 H HN 0.161 8.343 8.280 0.155 0.190 0.498 27 Y N 0.233 120.587 120.300 0.091 0.000 2.145 27 Y HA -0.383 4.166 4.550 -0.002 0.000 0.286 27 Y C 1.655 177.559 175.900 0.007 0.000 1.145 27 Y CA 2.278 60.386 58.100 0.013 0.000 1.148 27 Y CB -0.326 38.122 38.460 -0.021 0.000 0.981 27 Y HN 0.267 8.614 8.280 0.319 0.124 0.507 28 L N -2.728 118.465 121.223 -0.050 0.000 2.083 28 L HA -0.535 3.636 4.340 -0.282 0.000 0.209 28 L C 1.923 178.732 176.870 -0.101 0.000 1.083 28 L CA 3.449 58.199 54.840 -0.149 0.000 0.752 28 L CB -0.974 41.032 42.059 -0.088 0.000 0.899 28 L HN 0.675 8.821 8.230 0.066 0.123 0.433 29 N N -0.207 118.477 118.700 -0.026 0.000 2.080 29 N HA -0.262 4.463 4.740 -0.024 0.000 0.189 29 N C 2.969 178.477 175.510 -0.003 0.000 1.036 29 N CA 3.350 56.396 53.050 -0.006 0.000 0.846 29 N CB 0.302 38.803 38.487 0.023 0.000 1.015 29 N HN -0.325 8.051 8.380 0.014 0.013 0.423 30 L N -0.084 121.155 121.223 0.027 0.000 2.201 30 L HA -0.200 4.161 4.340 0.036 0.000 0.212 30 L C 2.847 179.688 176.870 -0.047 0.000 1.105 30 L CA 2.707 57.560 54.840 0.022 0.000 0.775 30 L CB 0.159 42.259 42.059 0.069 0.000 0.913 30 L HN 0.139 8.411 8.230 0.071 0.000 0.440 31 V N -1.621 118.202 119.914 -0.151 0.000 2.759 31 V HA -0.276 3.741 4.120 -0.172 0.000 0.256 31 V C 0.577 176.601 176.094 -0.116 0.000 1.080 31 V CA 3.086 65.259 62.300 -0.212 0.000 1.101 31 V CB 0.314 31.872 31.823 -0.441 0.000 0.698 31 V HN 0.038 8.016 8.190 -0.184 0.102 0.477 32 T N 0.438 114.942 114.554 -0.083 0.000 3.105 32 T HA 0.004 4.325 4.350 -0.048 0.000 0.253 32 T C -0.287 174.398 174.700 -0.024 0.000 1.047 32 T CA 0.469 62.540 62.100 -0.049 0.000 0.944 32 T CB 0.290 69.132 68.868 -0.044 0.000 1.016 32 T HN -0.665 7.373 8.240 -0.084 0.152 0.544 33 R N 1.886 122.376 120.500 -0.016 0.000 2.627 33 R HA 0.236 4.579 4.340 0.005 0.000 0.251 33 R C -1.223 175.088 176.300 0.018 0.000 1.524 33 R CA 0.048 56.151 56.100 0.005 0.000 1.606 33 R CB 0.906 31.215 30.300 0.014 0.000 1.396 33 R HN -0.627 7.406 8.270 -0.027 0.220 0.724 34 Q N 2.407 122.216 119.800 0.016 0.000 2.903 34 Q HA -0.122 4.238 4.340 0.033 0.000 0.295 34 Q C -0.476 175.560 176.000 0.059 0.000 1.157 34 Q CA 0.385 56.208 55.803 0.032 0.000 0.930 34 Q CB -0.901 27.851 28.738 0.023 0.000 1.571 34 Q HN 0.387 8.660 8.270 0.005 0.000 0.440 35 R N 1.340 121.881 120.500 0.069 0.000 2.391 35 R HA -0.020 4.373 4.340 0.087 0.000 0.310 35 R C -1.393 175.018 176.300 0.186 0.000 1.174 35 R CA -0.569 55.588 56.100 0.096 0.000 1.118 35 R CB -0.640 29.697 30.300 0.061 0.000 1.134 35 R HN -0.221 7.985 8.270 0.057 0.098 0.524 36 Y N 0.000 120.304 120.300 0.007 0.000 2.660 36 Y HA 0.000 4.554 4.550 0.007 0.000 0.201 36 Y CA 0.000 58.105 58.100 0.008 0.000 1.940 36 Y CB 0.000 38.464 38.460 0.007 0.000 1.050 36 Y HN 0.000 8.437 8.280 0.261 0.000 0.758