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 3ofc_1_1 DATA FIRST_RESID 3 DATA SEQUENCE GIREKIKLVS SAGTGHFYTT TKNKRTKPEK LELKKFDPVV RQHVIYKEAK 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 3 G C 0.000 174.904 174.900 0.007 0.000 0.946 3 G CA 0.000 45.104 45.100 0.006 0.000 0.502 4 I N -1.243 119.330 120.570 0.006 0.000 3.969 4 I HA -0.253 3.917 4.170 -0.000 0.000 0.133 4 I C 0.629 176.750 176.117 0.007 0.000 0.412 4 I CA 2.022 63.325 61.300 0.006 0.000 1.227 4 I CB -0.586 37.417 38.000 0.005 0.000 1.082 4 I HN 0.624 nan 8.210 nan 0.000 0.204 5 R N 3.447 123.952 120.500 0.008 0.000 2.248 5 R HA 0.328 4.668 4.340 -0.000 0.000 0.328 5 R C -0.159 176.148 176.300 0.012 0.000 1.067 5 R CA -0.207 55.899 56.100 0.010 0.000 0.924 5 R CB 0.529 30.835 30.300 0.011 0.000 1.013 5 R HN 0.497 nan 8.270 nan 0.000 0.454 6 E N 3.602 123.809 120.200 0.012 0.000 2.319 6 E HA 0.092 4.442 4.350 -0.000 0.000 0.268 6 E C -0.696 175.915 176.600 0.018 0.000 1.050 6 E CA -0.554 55.854 56.400 0.013 0.000 0.878 6 E CB 1.206 30.912 29.700 0.010 0.000 1.066 6 E HN 0.364 nan 8.360 nan 0.000 0.406 7 K N 2.361 122.773 120.400 0.019 0.000 2.262 7 K HA 0.143 4.463 4.320 -0.000 0.000 0.288 7 K C -0.181 176.437 176.600 0.029 0.000 1.090 7 K CA -0.352 55.951 56.287 0.028 0.000 0.918 7 K CB 0.157 32.674 32.500 0.029 0.000 1.139 7 K HN 0.225 nan 8.250 nan 0.000 0.462 8 I N 3.231 123.823 120.570 0.037 0.000 3.327 8 I HA 0.036 4.206 4.170 -0.000 0.000 0.280 8 I C 0.567 176.723 176.117 0.064 0.000 1.207 8 I CA -0.242 61.083 61.300 0.043 0.000 1.280 8 I CB 0.208 38.237 38.000 0.049 0.000 1.417 8 I HN 0.531 nan 8.210 nan 0.000 0.639 9 K N 4.200 124.640 120.400 0.066 0.000 2.601 9 K HA 0.467 4.787 4.320 -0.000 0.000 0.249 9 K C -1.428 175.266 176.600 0.158 0.000 0.966 9 K CA -0.519 55.834 56.287 0.110 0.000 0.827 9 K CB 1.237 33.723 32.500 -0.023 0.000 1.178 9 K HN 0.416 nan 8.250 nan 0.000 0.437 10 L N 2.174 123.555 121.223 0.264 0.000 2.349 10 L HA 0.470 4.810 4.340 -0.000 0.000 0.275 10 L C -0.213 176.973 176.870 0.526 0.000 1.115 10 L CA -1.229 53.810 54.840 0.332 0.000 0.820 10 L CB 1.263 43.491 42.059 0.283 0.000 1.135 10 L HN 0.295 nan 8.230 nan 0.000 0.445 11 V N 1.483 121.663 119.914 0.443 0.000 2.483 11 V HA 0.166 4.286 4.120 -0.000 0.000 0.297 11 V C 0.281 176.329 176.094 -0.076 0.000 1.027 11 V CA -0.638 61.836 62.300 0.291 0.000 0.855 11 V CB 1.648 33.529 31.823 0.096 0.000 0.995 11 V HN 0.863 nan 8.190 nan 0.000 0.424 12 S N 2.996 118.483 115.700 -0.355 0.000 2.563 12 S HA -0.013 4.457 4.470 -0.000 0.000 0.294 12 S C 1.653 176.011 174.600 -0.404 0.000 1.279 12 S CA 0.424 58.083 58.200 -0.902 0.000 1.069 12 S CB 0.707 63.682 63.200 -0.374 0.000 0.828 12 S HN 1.263 nan 8.310 nan 0.000 0.497 13 S N 5.033 120.499 115.700 -0.390 0.000 2.406 13 S HA 0.126 4.596 4.470 -0.000 0.000 0.228 13 S C 1.040 175.565 174.600 -0.125 0.000 1.020 13 S CA 0.415 58.508 58.200 -0.179 0.000 0.965 13 S CB -0.693 62.432 63.200 -0.126 0.000 0.798 13 S HN 1.090 nan 8.310 nan 0.000 0.488 14 A N 1.020 123.756 122.820 -0.141 0.000 2.455 14 A HA 0.541 4.861 4.320 -0.000 0.000 0.244 14 A C 1.731 179.278 177.584 -0.062 0.000 1.099 14 A CA 0.144 52.130 52.037 -0.084 0.000 0.786 14 A CB -0.872 18.079 19.000 -0.082 0.000 1.051 14 A HN 0.518 nan 8.150 nan 0.000 0.508 15 G N -0.435 108.342 108.800 -0.038 0.000 2.440 15 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.218 15 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.218 15 G C 1.096 175.990 174.900 -0.010 0.000 1.154 15 G CA 1.525 46.612 45.100 -0.022 0.000 0.767 15 G HN 1.627 nan 8.290 nan 0.000 0.552 16 T N -0.923 113.626 114.554 -0.009 0.000 2.897 16 T HA 0.260 4.610 4.350 -0.000 0.000 0.304 16 T C 1.287 176.021 174.700 0.057 0.000 1.051 16 T CA 0.471 62.585 62.100 0.023 0.000 1.132 16 T CB 1.192 70.075 68.868 0.024 0.000 1.066 16 T HN 0.359 nan 8.240 nan 0.000 0.518 17 G N 1.856 110.708 108.800 0.086 0.000 3.440 17 G HA2 0.105 4.065 3.960 -0.000 0.000 0.263 17 G HA3 0.105 4.065 3.960 -0.000 0.000 0.263 17 G C 0.475 175.509 174.900 0.224 0.000 1.236 17 G CA -0.358 44.814 45.100 0.119 0.000 0.927 17 G HN 1.015 nan 8.290 nan 0.000 0.530 18 H N 0.621 119.768 119.070 0.129 0.000 2.562 18 H HA 0.493 5.049 4.556 0.000 0.000 0.352 18 H C -1.042 174.504 175.328 0.362 0.000 1.125 18 H CA -0.285 55.851 56.048 0.147 0.000 1.379 18 H CB 0.968 30.756 29.762 0.043 0.000 1.464 18 H HN 0.143 nan 8.280 nan 0.000 0.563 19 F N 2.748 122.411 119.950 -0.478 0.000 2.622 19 F HA 0.325 4.852 4.527 -0.000 0.000 0.318 19 F C -2.062 173.587 175.800 -0.251 0.000 1.135 19 F CA -1.168 56.831 58.000 -0.002 0.000 1.015 19 F CB 0.080 39.091 39.000 0.019 0.000 1.275 19 F HN 0.317 nan 8.300 nan 0.000 0.457 20 Y N 1.012 121.285 120.300 -0.045 0.000 2.260 20 Y HA 0.572 5.122 4.550 -0.000 0.000 0.339 20 Y C 0.825 176.783 175.900 0.097 0.000 1.317 20 Y CA 0.174 58.203 58.100 -0.119 0.000 1.514 20 Y CB 1.262 39.610 38.460 -0.187 0.000 1.382 20 Y HN 0.840 nan 8.280 nan 0.000 0.581 21 T N 0.220 114.894 114.554 0.200 0.000 3.172 21 T HA 0.493 4.843 4.350 -0.000 0.000 0.320 21 T C -0.870 173.902 174.700 0.120 0.000 1.085 21 T CA -0.268 61.944 62.100 0.186 0.000 1.052 21 T CB 1.132 70.095 68.868 0.160 0.000 1.107 21 T HN 0.828 nan 8.240 nan 0.000 0.458 22 T N 1.877 116.493 114.554 0.104 0.000 2.661 22 T HA 0.727 5.077 4.350 -0.000 0.000 0.305 22 T C -1.210 173.523 174.700 0.056 0.000 1.535 22 T CA 0.218 62.360 62.100 0.070 0.000 1.000 22 T CB 1.039 69.945 68.868 0.063 0.000 1.811 22 T HN 1.075 nan 8.240 nan 0.000 0.471 23 T N 0.001 114.580 114.554 0.041 0.000 2.916 23 T HA 0.851 5.201 4.350 -0.000 0.000 0.292 23 T C -0.940 173.777 174.700 0.028 0.000 1.064 23 T CA -0.731 61.389 62.100 0.032 0.000 1.011 23 T CB 1.867 70.751 68.868 0.025 0.000 1.152 23 T HN 0.969 nan 8.240 nan 0.000 0.510 24 K N 0.495 120.909 120.400 0.024 0.000 2.495 24 K HA 0.508 4.828 4.320 -0.000 0.000 0.268 24 K C -1.173 175.436 176.600 0.016 0.000 1.008 24 K CA -1.039 55.260 56.287 0.020 0.000 0.882 24 K CB 1.500 34.013 32.500 0.021 0.000 1.443 24 K HN 0.436 nan 8.250 nan 0.000 0.447 25 N N 1.752 120.460 118.700 0.013 0.000 2.448 25 N HA 0.012 4.752 4.740 -0.000 0.000 0.250 25 N C 0.389 175.905 175.510 0.010 0.000 1.136 25 N CA 0.060 53.117 53.050 0.011 0.000 0.953 25 N CB 1.254 39.747 38.487 0.010 0.000 1.251 25 N HN 0.758 nan 8.380 nan 0.000 0.502 26 K N 3.991 124.397 120.400 0.010 0.000 2.127 26 K HA -0.146 4.174 4.320 -0.000 0.000 0.208 26 K C 1.420 178.025 176.600 0.007 0.000 1.047 26 K CA 1.638 57.931 56.287 0.009 0.000 0.927 26 K CB 0.117 32.622 32.500 0.007 0.000 0.716 26 K HN 0.499 nan 8.250 nan 0.000 0.450 27 R N -0.843 119.661 120.500 0.007 0.000 2.056 27 R HA -0.026 4.314 4.340 -0.000 0.000 0.220 27 R C 2.238 178.542 176.300 0.006 0.000 1.187 27 R CA 1.800 57.904 56.100 0.006 0.000 0.932 27 R CB -1.062 29.241 30.300 0.005 0.000 0.821 27 R HN 0.488 nan 8.270 nan 0.000 0.449 28 T N -0.356 114.201 114.554 0.006 0.000 3.139 28 T HA -0.016 4.334 4.350 -0.000 0.000 0.267 28 T C 0.838 175.543 174.700 0.008 0.000 1.164 28 T CA 0.970 63.074 62.100 0.007 0.000 1.075 28 T CB 0.080 68.952 68.868 0.006 0.000 0.904 28 T HN -0.064 nan 8.240 nan 0.000 0.540 29 K N 1.283 121.688 120.400 0.009 0.000 3.262 29 K HA 0.239 4.559 4.320 -0.000 0.000 0.166 29 K C -2.427 174.180 176.600 0.011 0.000 1.091 29 K CA -1.402 54.891 56.287 0.010 0.000 0.798 29 K CB 1.878 34.386 32.500 0.012 0.000 0.953 29 K HN 0.140 nan 8.250 nan 0.000 0.588 30 P HA -0.132 nan 4.420 nan 0.000 0.221 30 P C 0.228 177.534 177.300 0.010 0.000 1.150 30 P CA 0.707 63.812 63.100 0.008 0.000 0.800 30 P CB 0.206 31.910 31.700 0.007 0.000 0.787 31 E N 2.080 122.286 120.200 0.011 0.000 2.376 31 E HA 0.016 4.366 4.350 -0.000 0.000 0.266 31 E C -0.475 176.135 176.600 0.016 0.000 1.009 31 E CA -0.187 56.221 56.400 0.012 0.000 0.902 31 E CB 0.625 30.332 29.700 0.012 0.000 0.972 31 E HN 0.166 nan 8.360 nan 0.000 0.439 32 K N 3.294 123.704 120.400 0.016 0.000 2.361 32 K HA 0.024 4.344 4.320 -0.000 0.000 0.283 32 K C 0.217 176.833 176.600 0.027 0.000 1.078 32 K CA -0.208 56.092 56.287 0.022 0.000 1.041 32 K CB -0.250 32.262 32.500 0.020 0.000 0.932 32 K HN 0.420 nan 8.250 nan 0.000 0.462 33 L N 1.615 122.857 121.223 0.031 0.000 2.462 33 L HA 0.136 4.476 4.340 -0.000 0.000 0.272 33 L C -0.457 176.441 176.870 0.047 0.000 1.166 33 L CA 0.537 55.397 54.840 0.034 0.000 0.880 33 L CB 0.416 42.493 42.059 0.031 0.000 1.142 33 L HN 0.468 nan 8.230 nan 0.000 0.473 34 E N 6.020 126.248 120.200 0.047 0.000 2.244 34 E HA 0.857 5.207 4.350 -0.000 0.000 0.266 34 E C -0.906 175.730 176.600 0.059 0.000 0.914 34 E CA -0.929 55.509 56.400 0.063 0.000 0.794 34 E CB 2.470 32.202 29.700 0.055 0.000 1.210 34 E HN 0.781 nan 8.360 nan 0.000 0.414 35 L N -2.050 119.222 121.223 0.081 0.000 2.921 35 L HA 0.486 4.826 4.340 -0.000 0.000 0.261 35 L C -1.734 175.195 176.870 0.099 0.000 0.984 35 L CA -1.215 53.664 54.840 0.065 0.000 0.951 35 L CB 1.386 43.462 42.059 0.027 0.000 1.495 35 L HN 0.412 nan 8.230 nan 0.000 0.414 36 K N 2.072 122.530 120.400 0.098 0.000 2.249 36 K HA 0.598 4.918 4.320 -0.000 0.000 0.280 36 K C -0.854 175.788 176.600 0.069 0.000 1.033 36 K CA -0.505 55.877 56.287 0.159 0.000 0.946 36 K CB 1.276 33.890 32.500 0.191 0.000 1.005 36 K HN 0.504 nan 8.250 nan 0.000 0.469 37 K N 1.303 121.706 120.400 0.005 0.000 2.499 37 K HA 0.301 4.621 4.320 -0.000 0.000 0.277 37 K C -1.256 175.126 176.600 -0.364 0.000 1.025 37 K CA -1.003 55.046 56.287 -0.397 0.000 0.900 37 K CB 1.010 32.832 32.500 -1.129 0.000 1.494 37 K HN 0.276 nan 8.250 nan 0.000 0.442 38 F N 2.648 122.225 119.950 -0.620 0.000 2.424 38 F HA 0.126 4.653 4.527 -0.000 0.000 0.356 38 F C 0.029 175.803 175.800 -0.043 0.000 1.110 38 F CA -0.693 57.036 58.000 -0.451 0.000 1.161 38 F CB 0.520 39.310 39.000 -0.351 0.000 1.115 38 F HN 0.315 nan 8.300 nan 0.000 0.507 39 D N 9.162 129.240 120.400 -0.537 0.000 2.380 39 D HA 0.189 4.829 4.640 -0.000 0.000 0.230 39 D C -1.854 173.774 176.300 -1.121 0.000 1.154 39 D CA -2.035 51.610 54.000 -0.592 0.000 0.859 39 D CB 1.832 42.505 40.800 -0.211 0.000 1.045 39 D HN 0.306 nan 8.370 nan 0.000 0.495 40 P HA -0.124 nan 4.420 nan 0.000 0.221 40 P C 1.493 178.575 177.300 -0.364 0.000 1.150 40 P CA 0.520 63.199 63.100 -0.702 0.000 0.800 40 P CB 0.241 31.715 31.700 -0.378 0.000 0.787 41 V N -2.273 117.459 119.914 -0.303 0.000 2.871 41 V HA 0.018 4.138 4.120 -0.000 0.000 0.256 41 V C 1.833 177.854 176.094 -0.122 0.000 1.082 41 V CA 1.247 63.463 62.300 -0.140 0.000 1.105 41 V CB -0.807 30.975 31.823 -0.069 0.000 0.713 41 V HN -0.097 nan 8.190 nan 0.000 0.473 42 V N 0.549 120.353 119.914 -0.184 0.000 3.578 42 V HA 0.334 4.454 4.120 -0.000 0.000 0.290 42 V C 1.321 177.353 176.094 -0.102 0.000 1.376 42 V CA 0.282 62.511 62.300 -0.118 0.000 1.083 42 V CB -0.727 31.034 31.823 -0.104 0.000 0.911 42 V HN 0.778 nan 8.190 nan 0.000 0.433 43 R N 0.837 121.225 120.500 -0.187 0.000 3.358 43 R HA -0.207 4.133 4.340 -0.000 0.000 0.248 43 R C 0.110 176.598 176.300 0.313 0.000 0.981 43 R CA 0.688 56.808 56.100 0.034 0.000 0.662 43 R CB -1.422 28.987 30.300 0.182 0.000 1.037 43 R HN 0.450 nan 8.270 nan 0.000 0.460 44 Q N -1.041 118.825 119.800 0.110 0.000 2.590 44 Q HA 0.284 4.624 4.340 -0.000 0.000 0.295 44 Q C -1.060 175.137 176.000 0.328 0.000 0.973 44 Q CA -0.983 55.027 55.803 0.345 0.000 0.768 44 Q CB 1.470 30.307 28.738 0.165 0.000 1.479 44 Q HN 0.304 nan 8.270 nan 0.000 0.419 45 H N -0.215 119.031 119.070 0.293 0.000 2.604 45 H HA 0.537 5.093 4.556 -0.000 0.000 0.306 45 H C -0.426 174.994 175.328 0.154 0.000 1.075 45 H CA 0.067 56.266 56.048 0.251 0.000 1.357 45 H CB 0.760 30.634 29.762 0.188 0.000 1.426 45 H HN 0.136 nan 8.280 nan 0.000 0.470 46 V N 3.621 123.667 119.914 0.222 0.000 3.141 46 V HA 0.307 4.427 4.120 -0.000 0.000 0.312 46 V C -0.126 176.064 176.094 0.161 0.000 1.157 46 V CA -1.198 61.178 62.300 0.126 0.000 1.041 46 V CB 2.036 33.852 31.823 -0.013 0.000 1.071 46 V HN 0.481 nan 8.190 nan 0.000 0.441 47 I N 1.610 122.221 120.570 0.069 0.000 2.517 47 I HA 0.230 4.400 4.170 -0.000 0.000 0.285 47 I C -0.592 175.544 176.117 0.032 0.000 1.106 47 I CA 0.551 61.904 61.300 0.088 0.000 1.402 47 I CB -0.428 37.597 38.000 0.043 0.000 1.399 47 I HN 0.419 nan 8.210 nan 0.000 0.535 48 Y N 6.337 126.656 120.300 0.031 0.000 2.330 48 Y HA 0.535 5.085 4.550 -0.000 0.000 0.336 48 Y C 0.506 176.432 175.900 0.043 0.000 1.036 48 Y CA -0.271 57.860 58.100 0.052 0.000 1.125 48 Y CB 1.456 39.950 38.460 0.057 0.000 1.194 48 Y HN 0.541 nan 8.280 nan 0.000 0.469 49 K N 1.157 121.640 120.400 0.138 0.000 2.149 49 K HA 0.502 4.822 4.320 -0.000 0.000 0.241 49 K C -1.204 175.451 176.600 0.092 0.000 1.083 49 K CA -0.749 55.592 56.287 0.089 0.000 0.885 49 K CB 1.570 34.092 32.500 0.038 0.000 1.374 49 K HN 0.652 nan 8.250 nan 0.000 0.511 50 E N -0.870 119.363 120.200 0.055 0.000 7.677 50 E HA -0.158 4.192 4.350 -0.000 0.000 0.462 50 E C -1.961 174.671 176.600 0.054 0.000 0.444 50 E CA 1.223 57.648 56.400 0.042 0.000 0.787 50 E CB -1.079 28.640 29.700 0.032 0.000 0.972 50 E HN 0.801 nan 8.360 nan 0.000 0.265 51 A N 4.227 127.069 122.820 0.036 0.000 2.051 51 A HA 0.403 4.723 4.320 -0.000 0.000 0.234 51 A C 0.040 177.638 177.584 0.023 0.000 2.211 51 A CA 0.097 52.156 52.037 0.037 0.000 1.967 51 A CB -0.173 18.853 19.000 0.044 0.000 0.646 51 A HN 0.701 nan 8.150 nan 0.000 0.933 52 K N 0.000 120.409 120.400 0.015 0.000 0.000 52 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 52 K CA 0.000 56.292 56.287 0.009 0.000 0.000 52 K CB 0.000 32.506 32.500 0.010 0.000 0.000 52 K HN 0.000 nan 8.250 nan 0.000 0.000