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 3ofz_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 0.000 174.905 174.900 0.008 0.000 0.946 3 G CA 0.000 45.105 45.100 0.008 0.000 0.502 4 I N -1.092 119.482 120.570 0.008 0.000 3.948 4 I HA -0.231 3.939 4.170 0.000 0.000 0.138 4 I C 0.562 176.684 176.117 0.009 0.000 0.375 4 I CA 1.962 63.266 61.300 0.008 0.000 1.240 4 I CB -0.536 37.468 38.000 0.007 0.000 1.093 4 I HN 0.610 nan 8.210 nan 0.000 0.205 5 R N 3.412 123.918 120.500 0.010 0.000 2.248 5 R HA 0.335 4.675 4.340 0.000 0.000 0.337 5 R C 0.080 176.389 176.300 0.015 0.000 1.106 5 R CA -0.288 55.819 56.100 0.012 0.000 0.959 5 R CB 0.476 30.783 30.300 0.012 0.000 1.075 5 R HN 0.485 nan 8.270 nan 0.000 0.480 6 E N 3.359 123.568 120.200 0.015 0.000 2.392 6 E HA 0.012 4.362 4.350 0.000 0.000 0.259 6 E C -0.600 176.014 176.600 0.023 0.000 1.108 6 E CA -0.060 56.350 56.400 0.017 0.000 0.916 6 E CB 0.868 30.577 29.700 0.015 0.000 0.989 6 E HN 0.382 nan 8.360 nan 0.000 0.432 7 K N 2.171 122.587 120.400 0.026 0.000 2.273 7 K HA 0.188 4.508 4.320 0.000 0.000 0.287 7 K C -0.180 176.447 176.600 0.044 0.000 1.089 7 K CA -0.387 55.922 56.287 0.037 0.000 0.909 7 K CB 0.390 32.913 32.500 0.039 0.000 1.123 7 K HN 0.232 nan 8.250 nan 0.000 0.473 8 I N 3.237 123.838 120.570 0.052 0.000 3.211 8 I HA 0.159 4.329 4.170 0.000 0.000 0.297 8 I C 0.365 176.538 176.117 0.093 0.000 1.095 8 I CA -0.293 61.043 61.300 0.061 0.000 1.239 8 I CB 0.575 38.611 38.000 0.060 0.000 1.455 8 I HN 0.559 nan 8.210 nan 0.000 0.630 9 K N 3.780 124.244 120.400 0.106 0.000 2.656 9 K HA 0.407 4.727 4.320 0.000 0.000 0.253 9 K C -1.548 175.169 176.600 0.196 0.000 1.002 9 K CA -0.464 55.927 56.287 0.174 0.000 0.880 9 K CB 0.650 33.201 32.500 0.086 0.000 1.232 9 K HN 0.423 nan 8.250 nan 0.000 0.456 10 L N 2.299 123.694 121.223 0.286 0.000 2.349 10 L HA 0.493 4.833 4.340 0.000 0.000 0.275 10 L C -0.016 177.169 176.870 0.526 0.000 1.115 10 L CA -1.157 53.890 54.840 0.344 0.000 0.820 10 L CB 1.143 43.395 42.059 0.322 0.000 1.135 10 L HN 0.294 nan 8.230 nan 0.000 0.445 11 V N 0.990 121.128 119.914 0.373 0.000 2.769 11 V HA 0.280 4.400 4.120 0.000 0.000 0.312 11 V C 0.210 176.171 176.094 -0.221 0.000 1.061 11 V CA -0.768 61.668 62.300 0.227 0.000 0.931 11 V CB 1.806 33.667 31.823 0.063 0.000 1.010 11 V HN 0.813 nan 8.190 nan 0.000 0.433 12 S N 1.677 117.082 115.700 -0.492 0.000 2.537 12 S HA 0.060 4.530 4.470 0.000 0.000 0.286 12 S C 1.568 175.925 174.600 -0.405 0.000 1.299 12 S CA 0.241 57.905 58.200 -0.893 0.000 1.067 12 S CB 0.773 63.703 63.200 -0.449 0.000 0.864 12 S HN 1.207 nan 8.310 nan 0.000 0.494 13 S N 4.987 120.469 115.700 -0.362 0.000 2.383 13 S HA 0.077 4.547 4.470 0.000 0.000 0.227 13 S C 1.057 175.580 174.600 -0.129 0.000 1.026 13 S CA 0.474 58.572 58.200 -0.171 0.000 0.981 13 S CB -0.707 62.425 63.200 -0.114 0.000 0.818 13 S HN 1.005 nan 8.310 nan 0.000 0.472 14 A N 1.100 123.833 122.820 -0.146 0.000 2.387 14 A HA 0.561 4.881 4.320 0.000 0.000 0.251 14 A C 1.727 179.266 177.584 -0.076 0.000 1.113 14 A CA 0.107 52.087 52.037 -0.096 0.000 0.794 14 A CB -0.828 18.115 19.000 -0.095 0.000 1.069 14 A HN 0.493 nan 8.150 nan 0.000 0.506 15 G N -0.604 108.166 108.800 -0.049 0.000 2.422 15 G HA2 0.012 3.972 3.960 0.000 0.000 0.218 15 G HA3 0.012 3.972 3.960 0.000 0.000 0.218 15 G C 1.049 175.937 174.900 -0.019 0.000 1.146 15 G CA 1.373 46.454 45.100 -0.032 0.000 0.769 15 G HN 1.576 nan 8.290 nan 0.000 0.547 16 T N -0.692 113.852 114.554 -0.017 0.000 2.830 16 T HA 0.258 4.608 4.350 0.000 0.000 0.282 16 T C 1.274 176.005 174.700 0.052 0.000 1.024 16 T CA 0.365 62.477 62.100 0.018 0.000 1.144 16 T CB 1.217 70.094 68.868 0.015 0.000 1.035 16 T HN 0.298 nan 8.240 nan 0.000 0.507 17 G N 2.252 111.101 108.800 0.082 0.000 3.379 17 G HA2 0.084 4.044 3.960 0.000 0.000 0.253 17 G HA3 0.084 4.044 3.960 0.000 0.000 0.253 17 G C 0.489 175.523 174.900 0.224 0.000 1.262 17 G CA -0.378 44.786 45.100 0.107 0.000 0.959 17 G HN 1.014 nan 8.290 nan 0.000 0.524 18 H N 0.605 119.757 119.070 0.137 0.000 2.562 18 H HA 0.487 5.043 4.556 0.000 0.000 0.352 18 H C -0.991 174.570 175.328 0.388 0.000 1.125 18 H CA -0.244 55.911 56.048 0.179 0.000 1.379 18 H CB 0.960 30.774 29.762 0.087 0.000 1.464 18 H HN 0.147 nan 8.280 nan 0.000 0.563 19 F N 2.503 122.233 119.950 -0.366 0.000 2.639 19 F HA 0.311 4.838 4.527 -0.000 0.000 0.320 19 F C -2.130 173.562 175.800 -0.181 0.000 1.128 19 F CA -1.231 56.811 58.000 0.070 0.000 1.037 19 F CB -0.132 38.906 39.000 0.063 0.000 1.288 19 F HN 0.299 nan 8.300 nan 0.000 0.463 20 Y N 1.080 121.392 120.300 0.021 0.000 2.258 20 Y HA 0.563 5.113 4.550 -0.000 0.000 0.345 20 Y C 0.918 176.855 175.900 0.062 0.000 1.303 20 Y CA 0.285 58.325 58.100 -0.099 0.000 1.537 20 Y CB 1.166 39.547 38.460 -0.132 0.000 1.383 20 Y HN 0.861 nan 8.280 nan 0.000 0.606 21 T N -0.225 114.438 114.554 0.182 0.000 2.993 21 T HA 0.535 4.885 4.350 0.000 0.000 0.312 21 T C -0.608 174.163 174.700 0.119 0.000 1.115 21 T CA -0.083 62.122 62.100 0.175 0.000 1.027 21 T CB 1.449 70.398 68.868 0.134 0.000 1.116 21 T HN 0.852 nan 8.240 nan 0.000 0.464 22 T N 1.823 116.441 114.554 0.106 0.000 2.640 22 T HA 0.732 5.082 4.350 0.000 0.000 0.268 22 T C -1.180 173.555 174.700 0.059 0.000 1.406 22 T CA 0.477 62.619 62.100 0.070 0.000 1.078 22 T CB 0.763 69.665 68.868 0.057 0.000 1.923 22 T HN 1.183 nan 8.240 nan 0.000 0.431 23 T N -0.164 114.417 114.554 0.045 0.000 2.762 23 T HA 0.799 5.149 4.350 0.000 0.000 0.301 23 T C -1.554 173.163 174.700 0.030 0.000 1.299 23 T CA -0.720 61.401 62.100 0.036 0.000 1.005 23 T CB 1.996 70.881 68.868 0.028 0.000 1.377 23 T HN 1.062 nan 8.240 nan 0.000 0.504 24 K N 0.065 120.480 120.400 0.025 0.000 2.607 24 K HA 0.492 4.812 4.320 0.000 0.000 0.287 24 K C -1.657 174.953 176.600 0.017 0.000 0.996 24 K CA -1.000 55.300 56.287 0.020 0.000 0.876 24 K CB 1.339 33.852 32.500 0.022 0.000 1.496 24 K HN 0.493 nan 8.250 nan 0.000 0.415 25 N N 1.766 120.474 118.700 0.014 0.000 2.402 25 N HA 0.022 4.762 4.740 0.000 0.000 0.252 25 N C 0.380 175.897 175.510 0.011 0.000 1.118 25 N CA 0.044 53.101 53.050 0.011 0.000 0.945 25 N CB 1.468 39.961 38.487 0.010 0.000 1.147 25 N HN 0.746 nan 8.380 nan 0.000 0.495 26 K N 4.406 124.813 120.400 0.011 0.000 2.113 26 K HA -0.117 4.203 4.320 0.000 0.000 0.208 26 K C 1.382 177.987 176.600 0.009 0.000 1.047 26 K CA 1.656 57.950 56.287 0.010 0.000 0.928 26 K CB 0.129 32.635 32.500 0.009 0.000 0.716 26 K HN 0.545 nan 8.250 nan 0.000 0.446 27 R N -0.852 119.653 120.500 0.008 0.000 2.054 27 R HA -0.024 4.316 4.340 0.000 0.000 0.223 27 R C 2.222 178.526 176.300 0.007 0.000 1.176 27 R CA 1.728 57.832 56.100 0.007 0.000 0.934 27 R CB -1.117 29.186 30.300 0.006 0.000 0.828 27 R HN 0.454 nan 8.270 nan 0.000 0.441 28 T N -0.348 114.210 114.554 0.007 0.000 3.202 28 T HA -0.054 4.296 4.350 0.000 0.000 0.267 28 T C 0.727 175.431 174.700 0.008 0.000 1.183 28 T CA 0.996 63.100 62.100 0.007 0.000 1.055 28 T CB 0.038 68.910 68.868 0.006 0.000 0.898 28 T HN -0.052 nan 8.240 nan 0.000 0.555 29 K N 0.969 121.375 120.400 0.009 0.000 3.204 29 K HA 0.205 4.525 4.320 0.000 0.000 0.196 29 K C -2.613 173.994 176.600 0.011 0.000 1.229 29 K CA -0.993 55.300 56.287 0.010 0.000 0.820 29 K CB 1.797 34.304 32.500 0.012 0.000 1.130 29 K HN 0.097 nan 8.250 nan 0.000 0.569 30 P HA -0.130 nan 4.420 nan 0.000 0.220 30 P C 0.227 177.533 177.300 0.010 0.000 1.152 30 P CA 0.715 63.820 63.100 0.009 0.000 0.812 30 P CB 0.159 31.863 31.700 0.007 0.000 0.792 31 E N 2.435 122.641 120.200 0.011 0.000 2.415 31 E HA -0.015 4.335 4.350 0.000 0.000 0.263 31 E C -0.348 176.262 176.600 0.016 0.000 0.995 31 E CA 0.055 56.462 56.400 0.012 0.000 0.915 31 E CB 0.493 30.200 29.700 0.012 0.000 0.951 31 E HN 0.212 nan 8.360 nan 0.000 0.449 32 K N 2.674 123.084 120.400 0.016 0.000 2.511 32 K HA 0.013 4.333 4.320 0.000 0.000 0.280 32 K C 0.289 176.905 176.600 0.027 0.000 1.008 32 K CA -0.093 56.207 56.287 0.021 0.000 1.050 32 K CB 0.099 32.611 32.500 0.020 0.000 0.889 32 K HN 0.486 nan 8.250 nan 0.000 0.484 33 L N 1.475 122.719 121.223 0.034 0.000 2.275 33 L HA 0.309 4.649 4.340 0.000 0.000 0.288 33 L C -0.740 176.160 176.870 0.050 0.000 1.046 33 L CA 0.136 54.998 54.840 0.037 0.000 0.805 33 L CB 1.051 43.130 42.059 0.034 0.000 1.193 33 L HN 0.507 nan 8.230 nan 0.000 0.426 34 E N 6.525 126.753 120.200 0.047 0.000 2.222 34 E HA 0.764 5.114 4.350 0.000 0.000 0.267 34 E C -1.190 175.442 176.600 0.054 0.000 0.884 34 E CA -0.822 55.615 56.400 0.061 0.000 0.764 34 E CB 2.466 32.197 29.700 0.051 0.000 1.169 34 E HN 0.768 nan 8.360 nan 0.000 0.413 35 L N -1.407 119.859 121.223 0.070 0.000 2.724 35 L HA 0.534 4.874 4.340 0.000 0.000 0.258 35 L C -1.412 175.500 176.870 0.069 0.000 0.967 35 L CA -1.294 53.576 54.840 0.049 0.000 0.891 35 L CB 1.620 43.686 42.059 0.011 0.000 1.456 35 L HN 0.355 nan 8.230 nan 0.000 0.416 36 K N 2.383 122.827 120.400 0.073 0.000 2.368 36 K HA 0.499 4.819 4.320 0.000 0.000 0.282 36 K C -0.875 175.728 176.600 0.005 0.000 1.035 36 K CA -0.316 56.040 56.287 0.115 0.000 0.973 36 K CB 1.048 33.643 32.500 0.158 0.000 0.957 36 K HN 0.515 nan 8.250 nan 0.000 0.474 37 K N 1.689 122.031 120.400 -0.097 0.000 2.512 37 K HA 0.277 4.597 4.320 0.000 0.000 0.263 37 K C -1.027 175.296 176.600 -0.463 0.000 0.966 37 K CA -0.979 55.016 56.287 -0.487 0.000 0.851 37 K CB 1.384 33.208 32.500 -1.127 0.000 1.395 37 K HN 0.307 nan 8.250 nan 0.000 0.440 38 F N 2.152 121.663 119.950 -0.732 0.000 2.484 38 F HA 0.071 4.598 4.527 -0.000 0.000 0.360 38 F C 0.151 175.902 175.800 -0.082 0.000 1.101 38 F CA 0.209 57.906 58.000 -0.505 0.000 1.251 38 F CB 0.600 39.404 39.000 -0.327 0.000 1.132 38 F HN 0.338 nan 8.300 nan 0.000 0.570 39 D N 8.299 128.212 120.400 -0.812 0.000 2.441 39 D HA 0.251 4.891 4.640 0.000 0.000 0.231 39 D C -2.020 173.666 176.300 -1.024 0.000 1.073 39 D CA -2.135 51.462 54.000 -0.673 0.000 0.850 39 D CB 2.024 42.679 40.800 -0.242 0.000 1.062 39 D HN 0.267 nan 8.370 nan 0.000 0.524 40 P HA -0.099 nan 4.420 nan 0.000 0.225 40 P C 1.474 178.681 177.300 -0.155 0.000 1.156 40 P CA 0.532 63.471 63.100 -0.268 0.000 0.787 40 P CB 0.317 32.000 31.700 -0.028 0.000 0.802 41 V N -3.081 116.727 119.914 -0.176 0.000 2.649 41 V HA -0.002 4.118 4.120 0.000 0.000 0.248 41 V C 2.106 178.147 176.094 -0.088 0.000 1.054 41 V CA 1.125 63.382 62.300 -0.072 0.000 1.073 41 V CB -1.226 30.585 31.823 -0.021 0.000 0.699 41 V HN -0.108 nan 8.190 nan 0.000 0.463 42 V N 0.243 120.059 119.914 -0.164 0.000 3.650 42 V HA 0.264 4.384 4.120 0.000 0.000 0.271 42 V C 1.459 177.458 176.094 -0.158 0.000 1.281 42 V CA 0.694 62.910 62.300 -0.140 0.000 1.120 42 V CB -0.857 30.880 31.823 -0.143 0.000 0.856 42 V HN 0.792 nan 8.190 nan 0.000 0.443 43 R N 0.441 120.785 120.500 -0.261 0.000 3.416 43 R HA -0.184 4.156 4.340 0.000 0.000 0.263 43 R C -0.035 176.224 176.300 -0.067 0.000 1.053 43 R CA 0.581 56.617 56.100 -0.106 0.000 0.705 43 R CB -1.528 28.852 30.300 0.132 0.000 1.124 43 R HN 0.435 nan 8.270 nan 0.000 0.444 44 Q N -0.749 118.783 119.800 -0.446 0.000 2.435 44 Q HA 0.226 4.566 4.340 0.000 0.000 0.282 44 Q C -1.164 174.783 176.000 -0.088 0.000 1.020 44 Q CA -0.935 54.836 55.803 -0.053 0.000 0.820 44 Q CB 1.541 30.280 28.738 0.002 0.000 1.436 44 Q HN 0.263 nan 8.270 nan 0.000 0.395 45 H N 0.216 119.340 119.070 0.089 0.000 2.864 45 H HA 0.415 4.971 4.556 0.000 0.000 0.281 45 H C -0.181 175.199 175.328 0.086 0.000 1.093 45 H CA 0.263 56.389 56.048 0.130 0.000 1.453 45 H CB 0.404 30.261 29.762 0.160 0.000 1.462 45 H HN 0.150 nan 8.280 nan 0.000 0.480 46 V N 3.453 123.462 119.914 0.158 0.000 3.155 46 V HA 0.337 4.457 4.120 0.000 0.000 0.313 46 V C 0.112 176.315 176.094 0.183 0.000 1.162 46 V CA -1.259 61.113 62.300 0.119 0.000 1.048 46 V CB 1.822 33.648 31.823 0.005 0.000 1.092 46 V HN 0.411 nan 8.190 nan 0.000 0.447 47 I N 1.150 121.777 120.570 0.095 0.000 2.496 47 I HA 0.237 4.407 4.170 0.000 0.000 0.285 47 I C -0.675 175.498 176.117 0.094 0.000 1.080 47 I CA 0.476 61.843 61.300 0.113 0.000 1.404 47 I CB -0.310 37.721 38.000 0.052 0.000 1.403 47 I HN 0.431 nan 8.210 nan 0.000 0.539 48 Y N 6.162 126.479 120.300 0.029 0.000 2.334 48 Y HA 0.462 5.012 4.550 -0.000 0.000 0.336 48 Y C 0.448 176.376 175.900 0.047 0.000 0.960 48 Y CA -0.450 57.685 58.100 0.058 0.000 1.164 48 Y CB 1.410 39.917 38.460 0.078 0.000 1.155 48 Y HN 0.544 nan 8.280 nan 0.000 0.478 49 K N 1.438 121.909 120.400 0.118 0.000 2.502 49 K HA 0.493 4.813 4.320 0.000 0.000 0.256 49 K C -0.940 175.714 176.600 0.088 0.000 1.053 49 K CA -0.632 55.704 56.287 0.081 0.000 1.002 49 K CB 1.160 33.679 32.500 0.031 0.000 1.384 49 K HN 0.657 nan 8.250 nan 0.000 0.537 50 E N -1.146 119.087 120.200 0.055 0.000 7.553 50 E HA -0.165 4.185 4.350 0.000 0.000 0.436 50 E C -2.003 174.632 176.600 0.059 0.000 0.418 50 E CA 1.135 57.561 56.400 0.045 0.000 0.779 50 E CB -1.164 28.557 29.700 0.036 0.000 0.959 50 E HN 0.733 nan 8.360 nan 0.000 0.263 51 A N 4.791 127.636 122.820 0.041 0.000 2.942 51 A HA 0.430 4.750 4.320 0.000 0.000 0.229 51 A C 0.039 177.641 177.584 0.029 0.000 1.326 51 A CA 0.154 52.217 52.037 0.043 0.000 1.355 51 A CB 0.025 19.054 19.000 0.048 0.000 1.231 51 A HN 0.641 nan 8.150 nan 0.000 0.851 52 K N 0.000 120.413 120.400 0.021 0.000 0.000 52 K HA 0.000 4.320 4.320 0.000 0.000 0.000 52 K CA 0.000 56.295 56.287 0.014 0.000 0.000 52 K CB 0.000 32.509 32.500 0.015 0.000 0.000 52 K HN 0.000 nan 8.250 nan 0.000 0.000