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 2eij_1_Y DATA FIRST_RESID 2 DATA SEQUENCE HYEEGPGKNI PFSVENKWRL LAMMTLFFGS GFAAPFFIVR HQLLKK 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 2 H HA 0.000 nan 4.556 nan 0.000 0.296 2 H C 0.000 175.192 175.328 -0.227 0.000 0.993 2 H CA 0.000 55.853 56.048 -0.325 0.000 1.023 2 H CB 0.000 29.654 29.762 -0.181 0.000 1.292 3 Y N 0.417 120.965 120.300 0.414 0.000 2.392 3 Y HA 0.324 4.874 4.550 0.000 0.000 0.323 3 Y C 1.200 177.047 175.900 -0.089 0.000 1.291 3 Y CA -0.591 57.566 58.100 0.096 0.000 1.345 3 Y CB 0.429 38.957 38.460 0.114 0.000 1.320 3 Y HN 0.285 nan 8.280 nan 0.000 0.518 4 E N 1.510 121.785 120.200 0.126 0.000 2.373 4 E HA 0.143 4.493 4.350 0.000 0.000 0.267 4 E C -0.839 175.748 176.600 -0.022 0.000 1.032 4 E CA -0.020 56.383 56.400 0.006 0.000 0.889 4 E CB 0.731 30.428 29.700 -0.006 0.000 0.984 4 E HN 0.648 nan 8.360 nan 0.000 0.425 5 E N -0.105 120.059 120.200 -0.060 0.000 2.369 5 E HA 0.662 5.012 4.350 0.000 0.000 0.270 5 E C -0.252 176.314 176.600 -0.056 0.000 0.909 5 E CA -0.943 55.422 56.400 -0.059 0.000 0.775 5 E CB 2.130 31.780 29.700 -0.082 0.000 1.270 5 E HN 0.642 nan 8.360 nan 0.000 0.445 6 G N 1.295 110.065 108.800 -0.050 0.000 2.541 6 G HA2 -0.109 3.851 3.960 0.000 0.000 0.686 6 G HA3 -0.109 3.851 3.960 0.000 0.000 0.686 6 G C -2.941 171.924 174.900 -0.057 0.000 1.286 6 G CA -1.356 43.715 45.100 -0.048 0.000 0.894 6 G HN 0.351 nan 8.290 nan 0.000 0.575 7 P HA 0.337 nan 4.420 nan 0.000 0.261 7 P C 1.182 178.434 177.300 -0.080 0.000 1.173 7 P CA 2.291 65.355 63.100 -0.059 0.000 0.760 7 P CB 0.557 32.230 31.700 -0.045 0.000 0.783 8 G N 2.609 111.343 108.800 -0.110 0.000 2.189 8 G HA2 -0.279 3.681 3.960 0.000 0.000 0.267 8 G HA3 -0.279 3.681 3.960 0.000 0.000 0.267 8 G C 0.981 175.775 174.900 -0.177 0.000 0.975 8 G CA 0.166 45.174 45.100 -0.153 0.000 0.644 8 G HN 0.516 nan 8.290 nan 0.000 0.537 9 K N 0.241 120.554 120.400 -0.144 0.000 2.412 9 K HA 0.117 4.437 4.320 0.000 0.000 0.202 9 K C 1.211 177.729 176.600 -0.137 0.000 1.102 9 K CA 0.641 56.849 56.287 -0.131 0.000 1.027 9 K CB 0.238 32.687 32.500 -0.085 0.000 0.931 9 K HN 0.612 nan 8.250 nan 0.000 0.557 10 N N 1.723 120.337 118.700 -0.143 0.000 2.451 10 N HA 0.079 4.819 4.740 0.000 0.000 0.264 10 N C 0.124 175.532 175.510 -0.170 0.000 1.167 10 N CA -0.287 52.690 53.050 -0.122 0.000 0.898 10 N CB -0.461 37.982 38.487 -0.074 0.000 1.176 10 N HN 0.198 nan 8.380 nan 0.000 0.507 11 I N -4.399 116.011 120.570 -0.268 0.000 2.865 11 I HA 0.517 4.687 4.170 0.000 0.000 0.302 11 I C -1.961 173.946 176.117 -0.350 0.000 1.140 11 I CA -2.112 58.961 61.300 -0.378 0.000 1.021 11 I CB 2.295 39.805 38.000 -0.818 0.000 1.233 11 I HN -0.344 nan 8.210 nan 0.000 0.427 12 P HA 0.086 nan 4.420 nan 0.000 0.241 12 P C -0.204 177.087 177.300 -0.016 0.000 1.191 12 P CA 0.724 63.774 63.100 -0.083 0.000 0.771 12 P CB -0.167 31.535 31.700 0.003 0.000 0.929 13 F N -1.670 118.211 119.950 -0.116 0.000 2.556 13 F HA 0.743 5.270 4.527 0.000 0.000 0.327 13 F C 0.103 175.853 175.800 -0.082 0.000 1.059 13 F CA -1.714 56.221 58.000 -0.109 0.000 0.953 13 F CB 0.786 39.696 39.000 -0.150 0.000 1.227 13 F HN -0.365 nan 8.300 nan 0.000 0.478 14 S N 0.337 116.070 115.700 0.054 0.000 2.554 14 S HA 0.523 4.993 4.470 0.000 0.000 0.278 14 S C 0.091 174.715 174.600 0.041 0.000 1.242 14 S CA -0.316 57.867 58.200 -0.028 0.000 1.051 14 S CB 1.218 64.417 63.200 -0.001 0.000 0.986 14 S HN 1.086 nan 8.310 nan 0.000 0.502 15 V N 2.490 122.381 119.914 -0.040 0.000 2.988 15 V HA 0.474 4.594 4.120 0.000 0.000 0.356 15 V C 1.168 177.241 176.094 -0.036 0.000 1.380 15 V CA -0.117 62.179 62.300 -0.006 0.000 1.184 15 V CB -0.040 31.770 31.823 -0.022 0.000 1.204 15 V HN 0.740 nan 8.190 nan 0.000 0.530 16 E N 1.917 122.100 120.200 -0.029 0.000 2.072 16 E HA -0.073 4.277 4.350 0.000 0.000 0.191 16 E C 1.053 177.638 176.600 -0.025 0.000 0.985 16 E CA 1.168 57.552 56.400 -0.027 0.000 0.801 16 E CB 0.098 29.789 29.700 -0.015 0.000 0.750 16 E HN 0.760 nan 8.360 nan 0.000 0.452 17 N N -0.321 118.369 118.700 -0.018 0.000 2.442 17 N HA 0.029 4.769 4.740 0.000 0.000 0.274 17 N C 0.260 175.709 175.510 -0.102 0.000 1.002 17 N CA -0.119 52.916 53.050 -0.025 0.000 0.910 17 N CB 1.048 39.562 38.487 0.046 0.000 1.244 17 N HN 0.094 nan 8.380 nan 0.000 0.492 18 K N 2.477 122.709 120.400 -0.280 0.000 2.280 18 K HA -0.055 4.265 4.320 0.000 0.000 0.202 18 K C 0.733 176.999 176.600 -0.556 0.000 1.047 18 K CA 0.913 56.913 56.287 -0.477 0.000 0.942 18 K CB 0.031 32.113 32.500 -0.697 0.000 0.739 18 K HN 0.523 nan 8.250 nan 0.000 0.457 19 W N 1.102 122.417 121.300 0.026 0.000 2.539 19 W HA 0.225 4.885 4.660 0.000 0.000 0.281 19 W C 2.563 179.098 176.519 0.027 0.000 1.220 19 W CA -0.341 57.018 57.345 0.023 0.000 1.332 19 W CB 0.077 29.547 29.460 0.017 0.000 1.095 19 W HN -0.062 nan 8.180 nan 0.000 0.571 20 R N 0.837 121.444 120.500 0.178 0.000 2.092 20 R HA -0.153 4.187 4.340 0.000 0.000 0.231 20 R C 2.116 178.466 176.300 0.083 0.000 1.119 20 R CA 1.349 57.522 56.100 0.121 0.000 0.970 20 R CB -0.695 29.660 30.300 0.091 0.000 0.864 20 R HN 0.217 nan 8.270 nan 0.000 0.440 21 L N 1.206 122.456 121.223 0.045 0.000 2.046 21 L HA -0.171 4.169 4.340 0.000 0.000 0.208 21 L C 2.150 179.038 176.870 0.030 0.000 1.077 21 L CA 1.527 56.389 54.840 0.036 0.000 0.747 21 L CB -0.656 41.409 42.059 0.010 0.000 0.896 21 L HN 0.197 nan 8.230 nan 0.000 0.432 22 L N -0.124 121.120 121.223 0.035 0.000 2.083 22 L HA -0.086 4.254 4.340 0.000 0.000 0.209 22 L C 2.474 179.405 176.870 0.101 0.000 1.083 22 L CA 2.023 56.906 54.840 0.071 0.000 0.752 22 L CB -1.040 41.099 42.059 0.135 0.000 0.899 22 L HN 0.309 nan 8.230 nan 0.000 0.433 23 A N -0.934 121.954 122.820 0.112 0.000 1.898 23 A HA -0.183 4.137 4.320 0.000 0.000 0.216 23 A C 2.206 179.837 177.584 0.079 0.000 1.181 23 A CA 1.924 54.020 52.037 0.099 0.000 0.620 23 A CB -0.472 18.587 19.000 0.098 0.000 0.819 23 A HN 0.448 nan 8.150 nan 0.000 0.442 24 M N -0.792 118.843 119.600 0.058 0.000 2.067 24 M HA -0.134 4.346 4.480 0.000 0.000 0.260 24 M C 2.382 178.703 176.300 0.034 0.000 1.069 24 M CA 1.693 57.007 55.300 0.024 0.000 1.117 24 M CB -1.227 31.358 32.600 -0.026 0.000 1.334 24 M HN 0.454 nan 8.290 nan 0.000 0.407 25 M N -1.086 118.539 119.600 0.043 0.000 2.159 25 M HA -0.175 4.305 4.480 0.000 0.000 0.263 25 M C 2.123 178.617 176.300 0.325 0.000 1.063 25 M CA 1.538 56.948 55.300 0.183 0.000 1.110 25 M CB -0.822 31.881 32.600 0.172 0.000 1.374 25 M HN 0.276 nan 8.290 nan 0.000 0.411 26 T N 1.209 115.879 114.554 0.192 0.000 2.777 26 T HA -0.042 4.308 4.350 0.000 0.000 0.266 26 T C 1.805 176.601 174.700 0.159 0.000 1.040 26 T CA 1.059 63.260 62.100 0.168 0.000 1.141 26 T CB -0.165 68.770 68.868 0.112 0.000 0.868 26 T HN 0.292 nan 8.240 nan 0.000 0.444 27 L N -0.338 120.962 121.223 0.129 0.000 2.027 27 L HA -0.004 4.336 4.340 0.000 0.000 0.206 27 L C 2.201 179.132 176.870 0.102 0.000 1.074 27 L CA 1.244 56.141 54.840 0.095 0.000 0.745 27 L CB -0.588 41.515 42.059 0.074 0.000 0.898 27 L HN 0.217 nan 8.230 nan 0.000 0.433 28 F N 0.863 120.770 119.950 -0.071 0.000 2.010 28 F HA -0.283 4.245 4.527 0.000 0.000 0.296 28 F C 2.255 177.947 175.800 -0.179 0.000 1.146 28 F CA 1.773 59.646 58.000 -0.211 0.000 1.181 28 F CB -0.600 38.143 39.000 -0.428 0.000 0.965 28 F HN -0.152 nan 8.300 nan 0.000 0.480 29 F N 0.313 120.303 119.950 0.066 0.000 2.234 29 F HA -0.007 4.520 4.527 0.000 0.000 0.299 29 F C 2.633 178.441 175.800 0.014 0.000 1.087 29 F CA 1.072 59.056 58.000 -0.027 0.000 1.340 29 F CB -1.316 37.717 39.000 0.055 0.000 1.031 29 F HN 0.116 nan 8.300 nan 0.000 0.500 30 G N -0.200 108.731 108.800 0.218 0.000 2.402 30 G HA2 -0.251 3.709 3.960 0.000 0.000 0.216 30 G HA3 -0.251 3.709 3.960 0.000 0.000 0.216 30 G C 1.776 176.768 174.900 0.154 0.000 1.162 30 G CA 1.029 46.242 45.100 0.188 0.000 0.777 30 G HN 0.434 nan 8.290 nan 0.000 0.539 31 S N 0.810 116.539 115.700 0.048 0.000 2.368 31 S HA 0.010 4.480 4.470 0.000 0.000 0.225 31 S C 2.486 177.084 174.600 -0.004 0.000 1.030 31 S CA 1.560 59.754 58.200 -0.011 0.000 0.999 31 S CB -0.956 62.200 63.200 -0.073 0.000 0.844 31 S HN 0.434 nan 8.310 nan 0.000 0.459 32 G N 0.698 109.468 108.800 -0.050 0.000 2.421 32 G HA2 -0.149 3.811 3.960 0.000 0.000 0.216 32 G HA3 -0.149 3.811 3.960 0.000 0.000 0.216 32 G C 1.216 176.187 174.900 0.119 0.000 1.171 32 G CA 0.797 45.878 45.100 -0.032 0.000 0.775 32 G HN 0.500 nan 8.290 nan 0.000 0.543 33 F N 2.285 122.280 119.950 0.074 0.000 2.186 33 F HA 0.145 4.672 4.527 0.000 0.000 0.299 33 F C 2.721 178.707 175.800 0.310 0.000 1.090 33 F CA 1.127 59.230 58.000 0.171 0.000 1.307 33 F CB -0.073 39.028 39.000 0.168 0.000 1.019 33 F HN 0.220 nan 8.300 nan 0.000 0.489 34 A N 0.079 123.084 122.820 0.309 0.000 1.929 34 A HA 0.082 4.402 4.320 0.000 0.000 0.216 34 A C 2.418 180.243 177.584 0.402 0.000 1.176 34 A CA 1.190 53.459 52.037 0.387 0.000 0.628 34 A CB -1.427 17.758 19.000 0.309 0.000 0.816 34 A HN 0.433 nan 8.150 nan 0.000 0.444 35 A N 0.809 123.737 122.820 0.180 0.000 1.896 35 A HA -0.177 4.143 4.320 0.000 0.000 0.220 35 A C 0.279 177.914 177.584 0.084 0.000 1.206 35 A CA 2.308 54.413 52.037 0.112 0.000 0.647 35 A CB -1.901 17.105 19.000 0.009 0.000 0.828 35 A HN 0.450 nan 8.150 nan 0.000 0.455 36 P HA -0.122 nan 4.420 nan 0.000 0.215 36 P C 1.093 178.247 177.300 -0.242 0.000 1.153 36 P CA 1.143 64.109 63.100 -0.224 0.000 0.853 36 P CB -0.206 31.224 31.700 -0.449 0.000 0.788 37 F N -2.263 117.643 119.950 -0.074 0.000 2.134 37 F HA -0.139 4.388 4.527 0.000 0.000 0.299 37 F C 2.017 177.706 175.800 -0.186 0.000 1.097 37 F CA 1.221 59.135 58.000 -0.145 0.000 1.264 37 F CB -1.192 37.694 39.000 -0.190 0.000 1.001 37 F HN -0.154 nan 8.300 nan 0.000 0.479 38 F N -0.249 119.775 119.950 0.123 0.000 2.325 38 F HA -0.054 4.473 4.527 0.000 0.000 0.299 38 F C 2.167 178.004 175.800 0.060 0.000 1.090 38 F CA 0.814 58.862 58.000 0.080 0.000 1.392 38 F CB -0.674 38.361 39.000 0.057 0.000 1.053 38 F HN -0.091 nan 8.300 nan 0.000 0.521 39 I N -1.218 119.444 120.570 0.154 0.000 2.353 39 I HA -0.206 3.964 4.170 0.000 0.000 0.248 39 I C 2.218 178.392 176.117 0.094 0.000 1.119 39 I CA 0.598 61.959 61.300 0.102 0.000 1.417 39 I CB -0.459 37.556 38.000 0.025 0.000 1.078 39 I HN -0.121 nan 8.210 nan 0.000 0.421 40 V N 1.101 121.022 119.914 0.012 0.000 2.343 40 V HA -0.295 3.825 4.120 0.000 0.000 0.247 40 V C 2.665 178.759 176.094 0.000 0.000 1.051 40 V CA 2.026 64.315 62.300 -0.019 0.000 1.036 40 V CB -0.763 31.015 31.823 -0.075 0.000 0.654 40 V HN 0.436 nan 8.190 nan 0.000 0.451 41 R N -0.404 120.092 120.500 -0.006 0.000 2.073 41 R HA -0.257 4.083 4.340 0.000 0.000 0.234 41 R C 2.402 178.728 176.300 0.043 0.000 1.134 41 R CA 2.349 58.438 56.100 -0.019 0.000 0.952 41 R CB -0.522 29.720 30.300 -0.096 0.000 0.850 41 R HN 0.723 nan 8.270 nan 0.000 0.433 42 H N 0.318 119.397 119.070 0.014 0.000 2.319 42 H HA -0.117 4.439 4.556 0.000 0.000 0.299 42 H C 2.016 177.348 175.328 0.007 0.000 1.092 42 H CA 2.240 58.304 56.048 0.027 0.000 1.302 42 H CB 0.024 29.811 29.762 0.043 0.000 1.373 42 H HN 0.228 nan 8.280 nan 0.000 0.497 43 Q N 0.124 119.904 119.800 -0.034 0.000 2.119 43 Q HA -0.081 4.259 4.340 0.000 0.000 0.201 43 Q C 2.684 178.622 176.000 -0.103 0.000 0.972 43 Q CA 1.236 56.982 55.803 -0.096 0.000 0.847 43 Q CB -0.129 28.610 28.738 0.001 0.000 0.903 43 Q HN 0.554 nan 8.270 nan 0.000 0.433 44 L N -0.080 121.102 121.223 -0.068 0.000 2.156 44 L HA -0.091 4.249 4.340 0.000 0.000 0.208 44 L C 2.030 178.858 176.870 -0.070 0.000 1.095 44 L CA 0.579 55.384 54.840 -0.058 0.000 0.770 44 L CB -0.258 41.777 42.059 -0.041 0.000 0.914 44 L HN 0.140 nan 8.230 nan 0.000 0.439 45 L N -0.596 120.573 121.223 -0.089 0.000 2.599 45 L HA -0.041 4.299 4.340 0.000 0.000 0.230 45 L C 1.997 178.798 176.870 -0.115 0.000 1.141 45 L CA 0.440 55.230 54.840 -0.083 0.000 0.877 45 L CB -0.171 41.855 42.059 -0.055 0.000 1.009 45 L HN 0.218 nan 8.230 nan 0.000 0.447 46 K N -0.025 120.278 120.400 -0.161 0.000 2.242 46 K HA 0.101 4.421 4.320 0.000 0.000 0.200 46 K C 0.510 177.058 176.600 -0.086 0.000 1.050 46 K CA 0.406 56.602 56.287 -0.152 0.000 0.981 46 K CB 0.597 32.969 32.500 -0.213 0.000 0.795 46 K HN 0.023 nan 8.250 nan 0.000 0.477 47 K N 0.000 120.355 120.400 -0.075 0.000 2.780 47 K HA 0.000 4.320 4.320 0.000 0.000 0.191 47 K CA 0.000 56.258 56.287 -0.049 0.000 0.838 47 K CB 0.000 32.476 32.500 -0.040 0.000 1.064 47 K HN 0.000 nan 8.250 nan 0.000 0.543