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 2y0s_1_X DATA FIRST_RESID 4 DATA SEQUENCE YRCGKcWKTF TDEQLKVLPG VRcPYcGYKI IFMVRKPTIK IVKAI 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 4 Y HA 0.000 nan 4.550 nan 0.000 0.201 4 Y C 0.000 175.910 175.900 0.016 0.000 1.272 4 Y CA 0.000 58.108 58.100 0.014 0.000 1.940 4 Y CB 0.000 38.467 38.460 0.011 0.000 1.050 5 R N 0.483 121.042 120.500 0.099 0.000 0.731 5 R HA 0.664 5.004 4.340 0.000 0.000 0.058 5 R C 0.349 176.673 176.300 0.040 0.000 0.705 5 R CA 0.876 56.981 56.100 0.009 0.000 2.145 5 R CB -0.326 29.982 30.300 0.012 0.000 0.622 5 R HN 0.151 nan 8.270 nan 0.000 0.779 6 C N -3.599 115.729 119.300 0.047 0.000 3.020 6 C HA 0.454 4.914 4.460 0.000 0.000 0.234 6 C C -0.081 174.948 174.990 0.065 0.000 1.223 6 C CA -0.290 58.763 59.018 0.059 0.000 1.014 6 C CB -0.375 27.398 27.740 0.055 0.000 1.474 6 C HN 1.330 nan 8.230 nan 0.000 0.372 7 G N 0.439 109.285 108.800 0.077 0.000 2.334 7 G HA2 0.434 4.394 3.960 0.000 0.000 0.315 7 G HA3 0.434 4.394 3.960 0.000 0.000 0.315 7 G C -2.039 172.944 174.900 0.139 0.000 1.284 7 G CA 0.034 45.202 45.100 0.112 0.000 0.985 7 G HN 0.863 nan 8.290 nan 0.000 0.504 8 K N -1.813 118.716 120.400 0.215 0.000 2.367 8 K HA 0.716 5.036 4.320 0.000 0.000 0.272 8 K C -0.675 176.118 176.600 0.323 0.000 1.046 8 K CA -0.533 55.920 56.287 0.277 0.000 0.895 8 K CB 2.051 34.737 32.500 0.310 0.000 1.512 8 K HN 0.749 nan 8.250 nan 0.000 0.433 9 c N -0.173 118.642 118.600 0.358 0.000 2.711 9 c HA 0.580 5.150 4.570 0.000 0.000 0.410 9 c C -0.907 173.406 174.090 0.371 0.000 1.553 9 c CA -0.538 55.975 56.329 0.307 0.000 1.759 9 c CB 0.670 43.291 42.510 0.185 0.000 2.077 9 c HN 0.829 nan 8.230 nan 0.000 0.483 10 W N 2.087 123.356 121.300 -0.052 0.000 2.417 10 W HA 0.462 5.122 4.660 0.000 0.000 0.317 10 W C 0.956 177.264 176.519 -0.352 0.000 1.121 10 W CA 0.095 57.291 57.345 -0.249 0.000 1.208 10 W CB 0.528 29.484 29.460 -0.840 0.000 1.253 10 W HN 0.825 nan 8.180 nan 0.000 0.533 11 K N 0.290 120.056 120.400 -1.057 0.000 10.883 11 K HA -0.260 4.060 4.320 0.000 0.000 0.526 11 K C 0.639 176.802 176.600 -0.728 0.000 0.382 11 K CA 2.507 58.189 56.287 -1.009 0.000 1.943 11 K CB -2.191 29.816 32.500 -0.822 0.000 0.766 11 K HN 0.728 nan 8.250 nan 0.000 1.214 12 T N 0.976 115.304 114.554 -0.376 0.000 3.474 12 T HA 0.388 4.738 4.350 0.000 0.000 0.270 12 T C 0.372 175.059 174.700 -0.021 0.000 1.079 12 T CA -0.407 61.584 62.100 -0.181 0.000 1.110 12 T CB -1.003 67.834 68.868 -0.050 0.000 1.087 12 T HN 0.078 nan 8.240 nan 0.000 0.784 13 F N 2.878 122.808 119.950 -0.033 0.000 2.495 13 F HA 0.190 4.717 4.527 0.000 0.000 0.339 13 F C 1.050 176.865 175.800 0.026 0.000 1.226 13 F CA -0.372 57.632 58.000 0.007 0.000 0.998 13 F CB -1.111 37.881 39.000 -0.015 0.000 1.180 13 F HN 0.418 nan 8.300 nan 0.000 0.611 14 T N 2.610 117.308 114.554 0.241 0.000 2.833 14 T HA 0.197 4.547 4.350 0.000 0.000 0.297 14 T C -0.554 174.227 174.700 0.134 0.000 1.015 14 T CA -0.879 61.313 62.100 0.154 0.000 0.963 14 T CB 0.681 69.626 68.868 0.128 0.000 0.955 14 T HN 0.116 nan 8.240 nan 0.000 0.449 15 D N 3.691 124.152 120.400 0.102 0.000 2.417 15 D HA 0.241 4.881 4.640 0.000 0.000 0.250 15 D C 0.512 176.859 176.300 0.079 0.000 1.166 15 D CA 0.140 54.189 54.000 0.082 0.000 0.881 15 D CB 0.703 41.539 40.800 0.060 0.000 1.164 15 D HN 0.680 nan 8.370 nan 0.000 0.467 16 E N 0.816 121.064 120.200 0.080 0.000 2.317 16 E HA 0.422 4.772 4.350 0.000 0.000 0.270 16 E C -0.570 176.070 176.600 0.067 0.000 0.885 16 E CA -1.234 55.210 56.400 0.074 0.000 0.760 16 E CB 1.410 31.159 29.700 0.081 0.000 1.227 16 E HN 0.015 nan 8.360 nan 0.000 0.434 17 Q N 1.060 120.896 119.800 0.060 0.000 2.535 17 Q HA 0.015 4.355 4.340 0.000 0.000 0.228 17 Q C 0.419 176.454 176.000 0.057 0.000 1.062 17 Q CA -0.259 55.579 55.803 0.059 0.000 0.967 17 Q CB 0.689 29.457 28.738 0.049 0.000 1.273 17 Q HN 0.738 nan 8.270 nan 0.000 0.554 18 L N 1.251 122.510 121.223 0.059 0.000 2.450 18 L HA -0.002 4.338 4.340 0.000 0.000 0.224 18 L C -0.152 176.743 176.870 0.042 0.000 1.149 18 L CA 1.386 56.256 54.840 0.050 0.000 0.816 18 L CB -0.603 41.489 42.059 0.055 0.000 0.932 18 L HN 0.432 nan 8.230 nan 0.000 0.449 19 K N 1.607 122.032 120.400 0.041 0.000 2.237 19 K HA 0.255 4.575 4.320 0.000 0.000 0.283 19 K C -0.273 176.349 176.600 0.036 0.000 1.080 19 K CA -0.015 56.293 56.287 0.035 0.000 0.965 19 K CB -0.189 32.331 32.500 0.033 0.000 1.098 19 K HN 0.157 nan 8.250 nan 0.000 0.434 20 V N 0.508 120.441 119.914 0.032 0.000 2.919 20 V HA 0.689 4.809 4.120 0.000 0.000 0.316 20 V C -0.492 175.617 176.094 0.026 0.000 1.077 20 V CA -1.180 61.140 62.300 0.032 0.000 0.977 20 V CB 2.519 34.360 31.823 0.030 0.000 1.039 20 V HN 0.466 nan 8.190 nan 0.000 0.441 21 L N 4.002 125.241 121.223 0.026 0.000 2.751 21 L HA 0.572 4.912 4.340 0.000 0.000 0.261 21 L C -2.256 174.627 176.870 0.021 0.000 0.927 21 L CA -0.550 54.303 54.840 0.021 0.000 0.968 21 L CB 2.427 44.499 42.059 0.022 0.000 1.432 21 L HN 0.865 nan 8.230 nan 0.000 0.439 22 P HA 0.293 nan 4.420 nan 0.000 0.252 22 P C 0.455 177.759 177.300 0.006 0.000 1.211 22 P CA 0.336 63.442 63.100 0.010 0.000 0.824 22 P CB 1.245 32.950 31.700 0.008 0.000 1.077 23 G N 0.013 108.816 108.800 0.004 0.000 2.990 23 G HA2 0.390 4.350 3.960 0.000 0.000 0.208 23 G HA3 0.390 4.350 3.960 0.000 0.000 0.208 23 G C -0.977 173.921 174.900 -0.004 0.000 1.334 23 G CA -0.282 44.816 45.100 -0.003 0.000 1.024 23 G HN -0.006 nan 8.290 nan 0.000 0.574 24 V N 1.214 121.118 119.914 -0.016 0.000 2.180 24 V HA 0.569 4.689 4.120 0.000 0.000 0.265 24 V C -0.114 175.964 176.094 -0.025 0.000 1.214 24 V CA -0.478 61.810 62.300 -0.020 0.000 1.130 24 V CB -1.174 30.627 31.823 -0.036 0.000 1.266 24 V HN 0.528 nan 8.190 nan 0.000 0.473 25 R N 3.045 123.545 120.500 -0.001 0.000 2.808 25 R HA 0.463 4.803 4.340 0.000 0.000 0.272 25 R C -0.935 175.396 176.300 0.051 0.000 0.995 25 R CA -0.635 55.473 56.100 0.013 0.000 0.917 25 R CB 1.861 32.168 30.300 0.012 0.000 1.217 25 R HN 0.525 nan 8.270 nan 0.000 0.471 26 c N 2.956 121.608 118.600 0.086 0.000 2.632 26 c HA 0.292 4.862 4.570 0.000 0.000 0.415 26 c C -2.033 172.120 174.090 0.105 0.000 1.332 26 c CA -1.387 55.011 56.329 0.115 0.000 1.874 26 c CB -0.379 42.231 42.510 0.166 0.000 2.596 26 c HN 0.437 nan 8.230 nan 0.000 0.590 27 P HA 0.120 nan 4.420 nan 0.000 0.271 27 P C -0.572 176.852 177.300 0.208 0.000 1.233 27 P CA 0.661 63.841 63.100 0.132 0.000 0.764 27 P CB -0.131 31.637 31.700 0.114 0.000 0.825 28 Y N 2.319 122.648 120.300 0.048 0.000 3.018 28 Y HA -0.318 4.232 4.550 0.000 0.000 0.181 28 Y C -0.020 175.915 175.900 0.058 0.000 1.542 28 Y CA 0.260 58.388 58.100 0.046 0.000 0.975 28 Y CB -1.736 36.745 38.460 0.035 0.000 1.379 28 Y HN 0.513 nan 8.280 nan 0.000 0.423 29 c N -0.769 117.764 118.600 -0.111 0.000 3.623 29 c HA 0.487 5.057 4.570 0.000 0.000 0.534 29 c C 1.805 175.877 174.090 -0.030 0.000 1.188 29 c CA 0.298 56.574 56.329 -0.087 0.000 2.519 29 c CB 0.540 43.096 42.510 0.076 0.000 3.439 29 c HN 1.664 nan 8.230 nan 0.000 0.447 30 G N 0.574 109.385 108.800 0.018 0.000 2.273 30 G HA2 -0.267 3.693 3.960 0.000 0.000 0.280 30 G HA3 -0.267 3.693 3.960 0.000 0.000 0.280 30 G C -0.477 174.491 174.900 0.114 0.000 1.047 30 G CA 0.893 46.014 45.100 0.035 0.000 0.869 30 G HN 0.658 nan 8.290 nan 0.000 0.502 31 Y N -1.103 119.184 120.300 -0.022 0.000 2.512 31 Y HA 0.621 5.171 4.550 0.000 0.000 0.348 31 Y C 0.877 176.761 175.900 -0.026 0.000 0.990 31 Y CA -1.305 56.785 58.100 -0.017 0.000 1.033 31 Y CB 1.487 39.969 38.460 0.037 0.000 1.259 31 Y HN -0.058 nan 8.280 nan 0.000 0.461 32 K N 3.187 123.197 120.400 -0.650 0.000 2.399 32 K HA 0.225 4.545 4.320 0.000 0.000 0.196 32 K C -0.624 175.737 176.600 -0.398 0.000 1.103 32 K CA 0.051 56.093 56.287 -0.407 0.000 0.986 32 K CB 0.723 33.009 32.500 -0.356 0.000 0.952 32 K HN 0.353 nan 8.250 nan 0.000 0.541 33 I N 2.561 122.767 120.570 -0.606 0.000 2.421 33 I HA 0.101 4.271 4.170 0.000 0.000 0.291 33 I C -0.143 175.874 176.117 -0.167 0.000 1.089 33 I CA -0.154 60.956 61.300 -0.315 0.000 1.354 33 I CB 0.002 37.896 38.000 -0.176 0.000 1.413 33 I HN 0.069 nan 8.210 nan 0.000 0.513 34 I N 6.702 127.103 120.570 -0.283 0.000 2.478 34 I HA 0.419 4.589 4.170 0.000 0.000 0.287 34 I C -0.635 175.344 176.117 -0.230 0.000 1.042 34 I CA -0.406 60.807 61.300 -0.146 0.000 1.067 34 I CB 0.996 38.990 38.000 -0.010 0.000 1.233 34 I HN 0.265 nan 8.210 nan 0.000 0.431 35 F N 6.781 126.798 119.950 0.112 0.000 2.465 35 F HA 0.572 5.099 4.527 0.000 0.000 0.200 35 F C 0.335 176.156 175.800 0.035 0.000 0.882 35 F CA -0.366 57.674 58.000 0.068 0.000 1.036 35 F CB 0.270 39.308 39.000 0.064 0.000 2.209 35 F HN 0.340 nan 8.300 nan 0.000 0.669 36 M N 0.080 119.834 119.600 0.256 0.000 2.373 36 M HA 0.411 4.891 4.480 0.000 0.000 0.290 36 M C -2.031 174.303 176.300 0.057 0.000 1.143 36 M CA -0.419 54.948 55.300 0.112 0.000 0.949 36 M CB 1.685 34.325 32.600 0.066 0.000 1.756 36 M HN 0.242 nan 8.290 nan 0.000 0.494 37 V N 3.764 123.693 119.914 0.025 0.000 2.997 37 V HA 0.555 4.675 4.120 0.000 0.000 0.311 37 V C -0.022 176.059 176.094 -0.022 0.000 1.066 37 V CA -0.521 61.773 62.300 -0.009 0.000 1.039 37 V CB 1.736 33.557 31.823 -0.003 0.000 1.081 37 V HN 0.966 nan 8.190 nan 0.000 0.467 38 R N 3.310 123.792 120.500 -0.031 0.000 2.638 38 R HA 0.033 4.373 4.340 0.000 0.000 0.268 38 R C 0.136 176.430 176.300 -0.011 0.000 1.006 38 R CA -0.006 56.078 56.100 -0.027 0.000 1.088 38 R CB 0.227 30.511 30.300 -0.028 0.000 0.950 38 R HN 0.731 nan 8.270 nan 0.000 0.419 39 K N 5.633 126.023 120.400 -0.018 0.000 2.412 39 K HA 0.064 4.384 4.320 0.000 0.000 0.284 39 K C -1.618 175.010 176.600 0.047 0.000 1.046 39 K CA -1.288 55.004 56.287 0.009 0.000 0.999 39 K CB 0.719 33.214 32.500 -0.010 0.000 0.941 39 K HN 0.449 nan 8.250 nan 0.000 0.474 40 P HA -0.025 nan 4.420 nan 0.000 0.269 40 P C -0.754 176.579 177.300 0.055 0.000 1.376 40 P CA 0.185 63.325 63.100 0.067 0.000 0.775 40 P CB -0.094 31.655 31.700 0.083 0.000 1.345 41 T N 0.664 115.251 114.554 0.055 0.000 2.922 41 T HA 0.358 4.708 4.350 0.000 0.000 0.285 41 T C 0.456 175.170 174.700 0.024 0.000 1.005 41 T CA -0.633 61.492 62.100 0.043 0.000 1.061 41 T CB 1.528 70.427 68.868 0.051 0.000 1.007 41 T HN -0.013 nan 8.240 nan 0.000 0.502 42 I N 2.478 123.059 120.570 0.018 0.000 2.471 42 I HA 0.212 4.382 4.170 0.000 0.000 0.286 42 I C -0.310 175.812 176.117 0.009 0.000 1.079 42 I CA -0.313 60.994 61.300 0.011 0.000 1.398 42 I CB 0.177 38.182 38.000 0.008 0.000 1.403 42 I HN 0.248 nan 8.210 nan 0.000 0.530 43 K N 8.278 128.681 120.400 0.005 0.000 2.274 43 K HA 0.390 4.710 4.320 0.000 0.000 0.262 43 K C -0.826 175.775 176.600 0.001 0.000 0.961 43 K CA -0.607 55.681 56.287 0.003 0.000 0.833 43 K CB 1.877 34.377 32.500 0.000 0.000 1.102 43 K HN 0.496 nan 8.250 nan 0.000 0.436 44 I N 3.135 123.706 120.570 0.002 0.000 2.241 44 I HA 0.055 4.225 4.170 0.000 0.000 0.294 44 I C 0.157 176.274 176.117 -0.001 0.000 1.145 44 I CA -0.523 60.778 61.300 0.001 0.000 1.261 44 I CB 0.173 38.173 38.000 0.001 0.000 1.475 44 I HN 0.078 nan 8.210 nan 0.000 0.533 45 V N 5.725 125.638 119.914 -0.002 0.000 2.637 45 V HA 0.116 4.236 4.120 0.000 0.000 0.296 45 V C 0.819 176.912 176.094 -0.002 0.000 1.046 45 V CA -0.526 61.772 62.300 -0.003 0.000 1.066 45 V CB 0.556 32.376 31.823 -0.004 0.000 0.968 45 V HN 0.571 nan 8.190 nan 0.000 0.483 46 K N 2.621 123.019 120.400 -0.002 0.000 2.118 46 K HA 0.557 4.877 4.320 0.000 0.000 0.264 46 K C 0.888 177.487 176.600 -0.002 0.000 1.000 46 K CA 0.016 56.302 56.287 -0.002 0.000 0.929 46 K CB 1.328 33.827 32.500 -0.001 0.000 1.021 46 K HN 0.751 nan 8.250 nan 0.000 0.463 47 A N 3.322 126.141 122.820 -0.002 0.000 2.147 47 A HA 0.112 4.432 4.320 0.000 0.000 0.211 47 A C 0.992 178.575 177.584 -0.002 0.000 1.160 47 A CA 0.154 52.190 52.037 -0.002 0.000 0.781 47 A CB -0.255 18.744 19.000 -0.002 0.000 0.842 47 A HN 0.676 nan 8.150 nan 0.000 0.475 48 I N 0.000 120.569 120.570 -0.001 0.000 2.984 48 I HA 0.000 4.170 4.170 0.000 0.000 0.288 48 I CA 0.000 61.299 61.300 -0.001 0.000 1.566 48 I CB 0.000 37.999 38.000 -0.001 0.000 1.214 48 I HN 0.000 nan 8.210 nan 0.000 0.494