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 3mon_1_C DATA FIRST_RESID 2 DATA SEQUENCE REIKGYEYQL YVYASDKLFR ADISEDYKTR GRKLLRFNGP VPPP 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.291 176.300 -0.015 0.000 0.893 2 R CA 0.000 56.106 56.100 0.010 0.000 0.921 2 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 3 E N 1.445 121.614 120.200 -0.051 0.000 2.314 3 E HA 0.565 4.915 4.350 0.001 0.000 0.262 3 E C -0.542 175.934 176.600 -0.206 0.000 1.093 3 E CA -0.125 56.210 56.400 -0.107 0.000 0.908 3 E CB 1.323 30.971 29.700 -0.087 0.000 1.091 3 E HN 0.190 nan 8.360 nan 0.000 0.425 4 I N 0.638 121.001 120.570 -0.344 0.000 2.800 4 I HA 0.066 4.236 4.170 0.001 0.000 0.294 4 I C 0.252 176.083 176.117 -0.478 0.000 1.538 4 I CA -0.420 60.580 61.300 -0.500 0.000 1.010 4 I CB 2.067 39.534 38.000 -0.888 0.000 1.381 4 I HN 0.375 nan 8.210 nan 0.000 0.462 5 K N 1.790 121.973 120.400 -0.362 0.000 2.399 5 K HA 0.438 4.759 4.320 0.001 0.000 0.196 5 K C 0.452 176.905 176.600 -0.245 0.000 1.103 5 K CA 0.209 56.353 56.287 -0.238 0.000 0.986 5 K CB 1.831 34.245 32.500 -0.144 0.000 0.952 5 K HN 0.842 nan 8.250 nan 0.000 0.541 6 G N -0.430 108.123 108.800 -0.412 0.000 2.427 6 G HA2 0.380 4.341 3.960 0.001 0.000 0.306 6 G HA3 0.380 4.341 3.960 0.001 0.000 0.306 6 G C -2.001 172.441 174.900 -0.763 0.000 1.280 6 G CA -0.714 44.105 45.100 -0.469 0.000 0.837 6 G HN -0.039 nan 8.290 nan 0.000 0.482 7 Y N -0.678 119.571 120.300 -0.084 0.000 2.638 7 Y HA 0.813 5.364 4.550 0.001 0.000 0.339 7 Y C 0.065 175.798 175.900 -0.278 0.000 1.084 7 Y CA -0.925 57.041 58.100 -0.224 0.000 1.068 7 Y CB 2.419 40.660 38.460 -0.365 0.000 1.294 7 Y HN 0.622 nan 8.280 nan 0.000 0.480 8 E N -0.069 119.997 120.200 -0.223 0.000 2.356 8 E HA 0.525 4.876 4.350 0.001 0.000 0.275 8 E C -2.183 174.214 176.600 -0.338 0.000 0.904 8 E CA -0.873 55.407 56.400 -0.201 0.000 0.757 8 E CB 2.166 31.818 29.700 -0.081 0.000 1.232 8 E HN 0.519 nan 8.360 nan 0.000 0.442 9 Y N 1.090 121.423 120.300 0.056 0.000 2.329 9 Y HA 0.281 4.831 4.550 0.001 0.000 0.328 9 Y C -0.540 175.362 175.900 0.002 0.000 0.992 9 Y CA -0.732 57.387 58.100 0.032 0.000 1.151 9 Y CB 1.981 40.461 38.460 0.034 0.000 1.150 9 Y HN 0.301 nan 8.280 nan 0.000 0.450 10 Q N 3.820 123.697 119.800 0.128 0.000 2.290 10 Q HA 0.691 5.031 4.340 0.001 0.000 0.259 10 Q C -1.496 174.493 176.000 -0.018 0.000 0.941 10 Q CA -0.870 54.939 55.803 0.009 0.000 0.912 10 Q CB 1.726 30.444 28.738 -0.034 0.000 1.244 10 Q HN 0.443 nan 8.270 nan 0.000 0.441 11 L N 2.067 123.237 121.223 -0.088 0.000 2.409 11 L HA 0.433 4.773 4.340 0.001 0.000 0.262 11 L C -1.329 175.436 176.870 -0.175 0.000 0.992 11 L CA -0.632 54.172 54.840 -0.061 0.000 0.817 11 L CB 1.194 43.259 42.059 0.009 0.000 1.350 11 L HN 0.513 nan 8.230 nan 0.000 0.411 12 Y N 1.565 121.845 120.300 -0.034 0.000 2.417 12 Y HA 0.570 5.121 4.550 0.001 0.000 0.336 12 Y C -0.207 175.646 175.900 -0.078 0.000 0.961 12 Y CA -0.739 57.304 58.100 -0.094 0.000 1.215 12 Y CB 1.499 39.880 38.460 -0.132 0.000 1.120 12 Y HN 0.200 nan 8.280 nan 0.000 0.499 13 V N 4.561 124.519 119.914 0.074 0.000 2.347 13 V HA 0.198 4.319 4.120 0.001 0.000 0.280 13 V C -0.572 175.626 176.094 0.174 0.000 1.021 13 V CA -1.288 61.096 62.300 0.140 0.000 0.847 13 V CB 0.191 32.134 31.823 0.200 0.000 0.990 13 V HN 0.465 nan 8.190 nan 0.000 0.444 14 Y N 3.213 123.625 120.300 0.186 0.000 2.436 14 Y HA 0.526 5.076 4.550 0.000 0.000 0.336 14 Y C 0.633 176.671 175.900 0.231 0.000 1.049 14 Y CA 0.160 58.368 58.100 0.179 0.000 1.294 14 Y CB 1.022 39.541 38.460 0.100 0.000 1.179 14 Y HN 0.781 nan 8.280 nan 0.000 0.520 15 A N 2.040 125.161 122.820 0.503 0.000 2.408 15 A HA 0.555 4.875 4.320 0.001 0.000 0.295 15 A C 0.271 178.092 177.584 0.395 0.000 1.040 15 A CA -0.584 51.695 52.037 0.404 0.000 0.707 15 A CB 0.792 20.025 19.000 0.388 0.000 1.235 15 A HN 0.740 nan 8.150 nan 0.000 0.418 16 S N 2.416 118.263 115.700 0.245 0.000 3.549 16 S HA -0.170 4.300 4.470 0.001 0.000 0.366 16 S C 0.341 175.054 174.600 0.188 0.000 1.012 16 S CA 1.376 59.689 58.200 0.189 0.000 1.141 16 S CB -1.401 61.913 63.200 0.190 0.000 0.910 16 S HN 1.057 nan 8.310 nan 0.000 0.471 17 D N -1.603 118.912 120.400 0.192 0.000 3.059 17 D HA -0.168 4.473 4.640 0.001 0.000 0.220 17 D C 0.217 176.659 176.300 0.236 0.000 1.169 17 D CA 1.754 55.851 54.000 0.162 0.000 0.902 17 D CB -0.559 40.283 40.800 0.070 0.000 1.116 17 D HN 0.607 nan 8.370 nan 0.000 0.417 18 K N -0.287 120.268 120.400 0.259 0.000 2.280 18 K HA 0.621 4.942 4.320 0.001 0.000 0.234 18 K C -0.222 176.340 176.600 -0.064 0.000 1.028 18 K CA -0.891 55.423 56.287 0.045 0.000 0.882 18 K CB 1.801 34.202 32.500 -0.165 0.000 1.194 18 K HN -0.123 nan 8.250 nan 0.000 0.458 19 L N 2.233 123.197 121.223 -0.431 0.000 2.322 19 L HA 0.518 4.858 4.340 0.001 0.000 0.281 19 L C -1.493 174.952 176.870 -0.709 0.000 1.014 19 L CA -0.223 54.289 54.840 -0.547 0.000 0.815 19 L CB 0.568 42.342 42.059 -0.475 0.000 1.247 19 L HN 0.527 nan 8.230 nan 0.000 0.421 20 F N 3.767 123.592 119.950 -0.209 0.000 2.577 20 F HA 0.579 5.106 4.527 0.001 0.000 0.318 20 F C 0.389 175.957 175.800 -0.386 0.000 1.065 20 F CA -0.847 56.931 58.000 -0.369 0.000 0.929 20 F CB 1.626 40.242 39.000 -0.640 0.000 1.237 20 F HN 0.251 nan 8.300 nan 0.000 0.468 21 R N 1.637 121.971 120.500 -0.277 0.000 2.393 21 R HA 0.809 5.149 4.340 0.001 0.000 0.310 21 R C -1.080 175.022 176.300 -0.329 0.000 0.968 21 R CA -0.756 55.140 56.100 -0.341 0.000 0.867 21 R CB 1.632 31.741 30.300 -0.318 0.000 1.124 21 R HN 0.746 nan 8.270 nan 0.000 0.450 22 A N 2.912 125.604 122.820 -0.214 0.000 2.356 22 A HA 0.517 4.837 4.320 0.001 0.000 0.310 22 A C -1.184 176.400 177.584 0.001 0.000 1.075 22 A CA -0.763 51.241 52.037 -0.054 0.000 0.746 22 A CB 1.306 20.358 19.000 0.087 0.000 1.221 22 A HN 0.506 nan 8.150 nan 0.000 0.443 23 D N 1.684 122.114 120.400 0.051 0.000 2.391 23 D HA 0.623 5.263 4.640 0.001 0.000 0.245 23 D C -0.657 175.705 176.300 0.104 0.000 1.069 23 D CA 0.247 54.282 54.000 0.059 0.000 0.831 23 D CB 1.579 42.397 40.800 0.029 0.000 1.204 23 D HN 0.445 nan 8.370 nan 0.000 0.503 24 I N 0.983 121.641 120.570 0.147 0.000 2.608 24 I HA 0.318 4.488 4.170 0.001 0.000 0.295 24 I C 0.463 176.689 176.117 0.181 0.000 1.049 24 I CA -0.790 60.621 61.300 0.186 0.000 1.063 24 I CB 2.036 40.189 38.000 0.255 0.000 1.248 24 I HN 0.252 nan 8.210 nan 0.000 0.424 25 S N 3.532 119.317 115.700 0.142 0.000 2.745 25 S HA 0.674 5.145 4.470 0.001 0.000 0.292 25 S C -0.685 174.013 174.600 0.163 0.000 1.133 25 S CA -0.666 57.594 58.200 0.101 0.000 0.998 25 S CB 2.453 65.687 63.200 0.058 0.000 1.087 25 S HN 0.715 nan 8.310 nan 0.000 0.551 26 E N -0.049 120.234 120.200 0.138 0.000 2.343 26 E HA 0.144 4.494 4.350 0.001 0.000 0.286 26 E C -1.967 174.714 176.600 0.136 0.000 0.915 26 E CA -0.458 56.066 56.400 0.207 0.000 0.784 26 E CB 1.758 31.694 29.700 0.394 0.000 1.251 26 E HN 0.745 nan 8.360 nan 0.000 0.407 27 D N 2.516 122.982 120.400 0.110 0.000 2.382 27 D HA -0.020 4.620 4.640 0.001 0.000 0.245 27 D C 0.423 176.793 176.300 0.117 0.000 1.120 27 D CA 0.256 54.300 54.000 0.074 0.000 0.890 27 D CB 0.754 41.589 40.800 0.057 0.000 1.201 27 D HN 0.521 nan 8.370 nan 0.000 0.433 28 Y N 3.884 124.132 120.300 -0.087 0.000 2.220 28 Y HA -0.111 4.439 4.550 0.001 0.000 0.291 28 Y C 1.932 177.840 175.900 0.014 0.000 1.129 28 Y CA 1.594 59.653 58.100 -0.069 0.000 1.161 28 Y CB 0.320 38.679 38.460 -0.169 0.000 0.997 28 Y HN 0.376 nan 8.280 nan 0.000 0.522 29 K N -1.441 118.970 120.400 0.018 0.000 2.166 29 K HA 0.002 4.322 4.320 0.001 0.000 0.201 29 K C 1.880 178.456 176.600 -0.041 0.000 1.052 29 K CA 1.432 57.681 56.287 -0.064 0.000 0.969 29 K CB -0.122 32.384 32.500 0.009 0.000 0.761 29 K HN 0.370 nan 8.250 nan 0.000 0.459 30 T N -1.951 112.603 114.554 0.000 0.000 3.044 30 T HA 0.131 4.482 4.350 0.001 0.000 0.250 30 T C 0.800 175.511 174.700 0.018 0.000 1.081 30 T CA -0.345 61.759 62.100 0.006 0.000 1.040 30 T CB 0.068 68.945 68.868 0.015 0.000 0.962 30 T HN 0.077 nan 8.240 nan 0.000 0.506 31 R N 0.426 120.949 120.500 0.037 0.000 3.953 31 R HA -0.107 4.234 4.340 0.001 0.000 0.340 31 R C 0.617 176.966 176.300 0.081 0.000 1.195 31 R CA 0.619 56.763 56.100 0.074 0.000 0.929 31 R CB -2.288 28.040 30.300 0.047 0.000 1.402 31 R HN 0.653 nan 8.270 nan 0.000 0.540 32 G N 1.279 110.119 108.800 0.066 0.000 2.354 32 G HA2 0.304 4.264 3.960 0.001 0.000 0.266 32 G HA3 0.304 4.264 3.960 0.001 0.000 0.266 32 G C 0.195 175.143 174.900 0.080 0.000 1.242 32 G CA -0.370 44.765 45.100 0.059 0.000 0.923 32 G HN 0.112 nan 8.290 nan 0.000 0.476 33 R N 1.718 122.267 120.500 0.082 0.000 2.540 33 R HA 0.552 4.892 4.340 0.001 0.000 0.287 33 R C -0.244 176.100 176.300 0.073 0.000 0.980 33 R CA -0.747 55.414 56.100 0.102 0.000 0.966 33 R CB 2.019 32.383 30.300 0.106 0.000 1.106 33 R HN 0.514 nan 8.270 nan 0.000 0.480 34 K N 2.640 123.088 120.400 0.081 0.000 2.535 34 K HA 0.180 4.501 4.320 0.001 0.000 0.250 34 K C -1.309 175.328 176.600 0.063 0.000 0.948 34 K CA -0.864 55.456 56.287 0.056 0.000 0.796 34 K CB 1.446 33.974 32.500 0.046 0.000 1.216 34 K HN 0.306 nan 8.250 nan 0.000 0.432 35 L N 6.194 127.443 121.223 0.044 0.000 2.530 35 L HA 0.110 4.450 4.340 0.001 0.000 0.273 35 L C 0.294 177.197 176.870 0.055 0.000 1.141 35 L CA 0.527 55.400 54.840 0.054 0.000 0.905 35 L CB 0.168 42.239 42.059 0.019 0.000 1.202 35 L HN 0.887 nan 8.230 nan 0.000 0.473 36 L N 4.437 125.703 121.223 0.072 0.000 2.130 36 L HA 0.189 4.529 4.340 0.001 0.000 0.200 36 L C 0.637 177.546 176.870 0.065 0.000 1.075 36 L CA 0.569 55.444 54.840 0.059 0.000 0.768 36 L CB 0.022 42.114 42.059 0.055 0.000 0.933 36 L HN 0.627 nan 8.230 nan 0.000 0.451 37 R N -1.545 119.010 120.500 0.092 0.000 2.643 37 R HA 0.417 4.757 4.340 0.001 0.000 0.269 37 R C -1.791 174.617 176.300 0.179 0.000 1.037 37 R CA -0.505 55.656 56.100 0.102 0.000 0.894 37 R CB 2.214 32.546 30.300 0.053 0.000 1.238 37 R HN -0.162 nan 8.270 nan 0.000 0.459 38 F N 1.845 121.798 119.950 0.005 0.000 3.240 38 F HA 0.428 4.956 4.527 0.000 0.000 0.370 38 F C -1.733 174.102 175.800 0.058 0.000 1.271 38 F CA -0.239 57.768 58.000 0.011 0.000 1.224 38 F CB 1.249 40.220 39.000 -0.049 0.000 1.624 38 F HN 0.572 nan 8.300 nan 0.000 0.658 39 N N 2.850 121.525 118.700 -0.041 0.000 2.262 39 N HA 0.934 5.674 4.740 0.001 0.000 0.295 39 N C -0.662 174.903 175.510 0.091 0.000 1.161 39 N CA -0.880 52.222 53.050 0.087 0.000 0.767 39 N CB 2.499 41.011 38.487 0.043 0.000 1.499 39 N HN 0.822 nan 8.380 nan 0.000 0.476 40 G N 0.311 109.205 108.800 0.157 0.000 2.313 40 G HA2 0.243 4.204 3.960 0.001 0.000 0.296 40 G HA3 0.243 4.204 3.960 0.001 0.000 0.296 40 G C -3.062 171.803 174.900 -0.057 0.000 1.356 40 G CA -0.775 44.280 45.100 -0.075 0.000 0.833 40 G HN 0.374 nan 8.290 nan 0.000 0.552 41 P HA 0.472 nan 4.420 nan 0.000 0.269 41 P C 0.109 177.279 177.300 -0.215 0.000 1.215 41 P CA -0.087 62.793 63.100 -0.368 0.000 0.780 41 P CB 1.318 32.861 31.700 -0.262 0.000 0.898 42 V N -1.024 118.753 119.914 -0.227 0.000 3.155 42 V HA 0.782 4.903 4.120 0.001 0.000 0.313 42 V C -2.805 173.227 176.094 -0.104 0.000 1.162 42 V CA -2.551 59.681 62.300 -0.113 0.000 1.048 42 V CB 1.047 32.835 31.823 -0.058 0.000 1.092 42 V HN 0.328 nan 8.190 nan 0.000 0.447 43 P HA 0.514 nan 4.420 nan 0.000 0.286 43 P C -2.830 174.398 177.300 -0.121 0.000 1.261 43 P CA -1.666 61.388 63.100 -0.077 0.000 0.821 43 P CB 0.272 31.942 31.700 -0.050 0.000 1.013 44 P HA 0.159 nan 4.420 nan 0.000 0.271 44 P C -2.345 174.826 177.300 -0.215 0.000 1.216 44 P CA -0.899 62.069 63.100 -0.220 0.000 0.771 44 P CB -0.218 31.411 31.700 -0.118 0.000 0.864 45 P HA 0.000 nan 4.420 nan 0.000 0.000 45 P CA 0.000 62.965 63.100 -0.226 0.000 0.000 45 P CB 0.000 31.503 31.700 -0.328 0.000 0.000