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 1xu2_1_R DATA FIRST_RESID 8 DATA SEQUENCE cSQNEYFDSL LHAcIPcQLR cSSNTPPLTc QRYcNA 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 8 c HA 0.000 nan 4.570 nan 0.000 0.325 8 c C 0.000 174.098 174.090 0.013 0.000 1.270 8 c CA 0.000 56.348 56.329 0.032 0.000 1.963 8 c CB 0.000 42.544 42.510 0.056 0.000 2.134 9 S N 0.890 116.591 115.700 0.003 0.000 2.671 9 S HA 0.477 4.947 4.470 0.000 0.000 0.272 9 S C -0.274 174.321 174.600 -0.007 0.000 1.174 9 S CA -0.212 57.987 58.200 -0.002 0.000 1.004 9 S CB 0.509 63.705 63.200 -0.005 0.000 1.077 9 S HN 0.850 nan 8.310 nan 0.000 0.553 10 Q N 0.525 120.321 119.800 -0.007 0.000 2.330 10 Q HA 0.073 4.413 4.340 0.000 0.000 0.279 10 Q C -0.471 175.502 176.000 -0.046 0.000 1.024 10 Q CA 0.327 56.124 55.803 -0.010 0.000 0.900 10 Q CB -0.004 28.739 28.738 0.008 0.000 1.221 10 Q HN 0.743 nan 8.270 nan 0.000 0.396 11 N N 2.120 120.770 118.700 -0.083 0.000 2.735 11 N HA -0.187 4.553 4.740 0.000 0.000 0.248 11 N C -1.411 173.967 175.510 -0.221 0.000 1.083 11 N CA 1.367 54.266 53.050 -0.252 0.000 0.703 11 N CB -0.867 37.409 38.487 -0.353 0.000 1.005 11 N HN 0.625 nan 8.380 nan 0.000 0.550 12 E N -0.775 119.372 120.200 -0.088 0.000 2.359 12 E HA 0.581 4.931 4.350 0.000 0.000 0.266 12 E C -0.738 175.909 176.600 0.077 0.000 0.920 12 E CA -0.986 55.392 56.400 -0.036 0.000 0.788 12 E CB 1.727 31.391 29.700 -0.059 0.000 1.279 12 E HN 0.259 nan 8.360 nan 0.000 0.438 13 Y N -1.125 119.148 120.300 -0.045 0.000 2.545 13 Y HA 0.575 5.125 4.550 0.000 0.000 0.348 13 Y C -1.375 174.545 175.900 0.034 0.000 1.002 13 Y CA -1.573 56.528 58.100 0.002 0.000 1.039 13 Y CB 0.753 39.202 38.460 -0.018 0.000 1.271 13 Y HN 0.455 nan 8.280 nan 0.000 0.467 14 F N 4.048 123.958 119.950 -0.068 0.000 2.438 14 F HA 0.258 4.785 4.527 -0.000 0.000 0.360 14 F C 0.046 175.779 175.800 -0.111 0.000 1.118 14 F CA -0.346 57.563 58.000 -0.152 0.000 1.164 14 F CB 0.236 39.195 39.000 -0.069 0.000 1.131 14 F HN 0.677 nan 8.300 nan 0.000 0.527 15 D N 4.091 124.017 120.400 -0.790 0.000 2.316 15 D HA 0.063 4.703 4.640 0.000 0.000 0.245 15 D C 0.549 176.518 176.300 -0.553 0.000 1.171 15 D CA 0.205 53.950 54.000 -0.424 0.000 0.856 15 D CB 1.636 42.172 40.800 -0.440 0.000 1.090 15 D HN 0.577 nan 8.370 nan 0.000 0.476 16 S N 2.907 118.464 115.700 -0.239 0.000 2.522 16 S HA -0.092 4.378 4.470 0.000 0.000 0.227 16 S C 1.593 176.043 174.600 -0.249 0.000 0.986 16 S CA -0.104 57.933 58.200 -0.271 0.000 0.929 16 S CB 0.116 63.287 63.200 -0.048 0.000 0.769 16 S HN 0.537 nan 8.310 nan 0.000 0.529 17 L N 1.045 122.189 121.223 -0.130 0.000 2.095 17 L HA 0.228 4.568 4.340 0.000 0.000 0.204 17 L C 1.487 178.348 176.870 -0.014 0.000 1.080 17 L CA 1.738 56.557 54.840 -0.035 0.000 0.759 17 L CB -0.263 41.790 42.059 -0.010 0.000 0.914 17 L HN 0.255 nan 8.230 nan 0.000 0.439 18 L N -1.888 119.266 121.223 -0.115 0.000 2.585 18 L HA 0.132 4.472 4.340 0.000 0.000 0.226 18 L C 0.235 177.060 176.870 -0.075 0.000 1.113 18 L CA -0.108 54.679 54.840 -0.088 0.000 0.876 18 L CB -0.461 41.514 42.059 -0.141 0.000 1.072 18 L HN 0.293 nan 8.230 nan 0.000 0.468 19 H N -0.071 118.808 119.070 -0.318 0.000 2.655 19 H HA -0.112 4.444 4.556 0.000 0.000 0.313 19 H C 0.066 175.159 175.328 -0.391 0.000 1.141 19 H CA 0.486 56.326 56.048 -0.346 0.000 1.138 19 H CB -0.958 28.793 29.762 -0.019 0.000 1.446 19 H HN 0.536 nan 8.280 nan 0.000 0.415 20 A N -0.812 121.648 122.820 -0.600 0.000 2.566 20 A HA 0.647 4.967 4.320 0.000 0.000 0.292 20 A C -0.367 176.930 177.584 -0.477 0.000 1.112 20 A CA -0.211 51.612 52.037 -0.356 0.000 0.707 20 A CB 1.301 20.178 19.000 -0.206 0.000 1.302 20 A HN 0.313 nan 8.150 nan 0.000 0.409 21 c N 0.879 119.349 118.600 -0.216 0.000 2.415 21 c HA 0.641 5.211 4.570 0.000 0.000 0.369 21 c C -0.042 173.880 174.090 -0.281 0.000 1.279 21 c CA 0.139 56.342 56.329 -0.210 0.000 1.886 21 c CB -1.411 41.068 42.510 -0.052 0.000 2.468 21 c HN 0.527 nan 8.230 nan 0.000 0.553 22 I N 5.803 126.103 120.570 -0.451 0.000 2.545 22 I HA 0.407 4.577 4.170 0.000 0.000 0.292 22 I C -2.239 173.750 176.117 -0.213 0.000 1.040 22 I CA -1.965 59.111 61.300 -0.372 0.000 1.068 22 I CB 1.729 39.407 38.000 -0.537 0.000 1.251 22 I HN 0.377 nan 8.210 nan 0.000 0.424 23 P HA 0.028 nan 4.420 nan 0.000 0.266 23 P C 0.396 177.716 177.300 0.034 0.000 1.195 23 P CA -0.062 63.010 63.100 -0.047 0.000 0.768 23 P CB 0.499 32.183 31.700 -0.028 0.000 0.838 24 c N 1.748 120.300 118.600 -0.080 0.000 2.432 24 c HA -0.123 4.447 4.570 0.000 0.000 0.280 24 c C 2.558 176.685 174.090 0.062 0.000 1.353 24 c CA 0.960 57.258 56.329 -0.052 0.000 1.766 24 c CB -1.494 40.783 42.510 -0.389 0.000 1.924 24 c HN 0.679 nan 8.230 nan 0.000 0.509 25 Q N 0.313 120.178 119.800 0.109 0.000 2.291 25 Q HA -0.115 4.225 4.340 0.000 0.000 0.206 25 Q C 1.890 177.967 176.000 0.128 0.000 0.976 25 Q CA 1.372 57.311 55.803 0.227 0.000 0.875 25 Q CB -0.467 28.413 28.738 0.237 0.000 0.927 25 Q HN 0.590 nan 8.270 nan 0.000 0.450 26 L N -0.005 121.280 121.223 0.103 0.000 2.191 26 L HA -0.065 4.275 4.340 0.000 0.000 0.212 26 L C 2.047 178.963 176.870 0.076 0.000 1.103 26 L CA 0.911 55.803 54.840 0.087 0.000 0.769 26 L CB -0.180 41.935 42.059 0.094 0.000 0.908 26 L HN 0.255 nan 8.230 nan 0.000 0.438 27 R N -1.785 118.757 120.500 0.070 0.000 2.397 27 R HA 0.123 4.463 4.340 0.000 0.000 0.241 27 R C 1.832 178.133 176.300 0.001 0.000 0.914 27 R CA 0.103 56.204 56.100 0.001 0.000 1.071 27 R CB -0.436 29.788 30.300 -0.127 0.000 1.116 27 R HN 0.323 nan 8.270 nan 0.000 0.524 28 c N -0.034 118.595 118.600 0.049 0.000 2.489 28 c HA 0.035 4.605 4.570 0.000 0.000 0.279 28 c C 2.010 176.114 174.090 0.023 0.000 1.266 28 c CA 0.785 57.146 56.329 0.053 0.000 1.707 28 c CB -0.374 42.198 42.510 0.103 0.000 2.059 28 c HN 0.339 nan 8.230 nan 0.000 0.481 29 S N 0.983 116.697 115.700 0.023 0.000 3.324 29 S HA 0.270 4.740 4.470 0.000 0.000 0.229 29 S C -0.209 174.395 174.600 0.006 0.000 1.417 29 S CA -0.002 58.204 58.200 0.011 0.000 1.211 29 S CB -0.652 62.556 63.200 0.013 0.000 1.157 29 S HN 0.512 nan 8.310 nan 0.000 0.491 30 S N 2.921 118.621 115.700 0.000 0.000 2.446 30 S HA 0.328 4.798 4.470 0.000 0.000 0.230 30 S C 0.126 174.718 174.600 -0.013 0.000 1.051 30 S CA -1.042 57.156 58.200 -0.004 0.000 1.113 30 S CB 0.662 63.861 63.200 -0.001 0.000 1.184 30 S HN 0.647 nan 8.310 nan 0.000 0.435 31 N N 1.460 120.154 118.700 -0.011 0.000 1.194 31 N HA -0.201 4.539 4.740 0.000 0.000 0.131 31 N C -0.023 175.475 175.510 -0.021 0.000 0.688 31 N CA 1.826 54.867 53.050 -0.015 0.000 0.927 31 N CB -1.019 37.459 38.487 -0.015 0.000 1.224 31 N HN 0.609 nan 8.380 nan 0.000 0.529 32 T N 4.124 118.660 114.554 -0.029 0.000 2.770 32 T HA 0.529 4.879 4.350 0.000 0.000 0.297 32 T C -2.260 172.403 174.700 -0.063 0.000 0.997 32 T CA -0.894 61.184 62.100 -0.037 0.000 0.949 32 T CB 1.769 70.617 68.868 -0.033 0.000 0.941 32 T HN 0.223 nan 8.240 nan 0.000 0.457 33 P HA 0.359 nan 4.420 nan 0.000 0.274 33 P C -2.609 174.594 177.300 -0.160 0.000 1.256 33 P CA -1.727 61.297 63.100 -0.126 0.000 0.795 33 P CB -0.491 31.158 31.700 -0.085 0.000 1.038 34 P HA 0.010 nan 4.420 nan 0.000 0.270 34 P C 0.852 178.077 177.300 -0.126 0.000 1.223 34 P CA -0.286 62.671 63.100 -0.238 0.000 0.785 34 P CB 0.272 31.705 31.700 -0.444 0.000 0.923 35 L N 2.342 123.525 121.223 -0.067 0.000 2.083 35 L HA -0.139 4.201 4.340 0.000 0.000 0.209 35 L C 1.863 178.726 176.870 -0.012 0.000 1.083 35 L CA 2.244 57.067 54.840 -0.029 0.000 0.752 35 L CB -1.722 40.329 42.059 -0.012 0.000 0.899 35 L HN 0.334 nan 8.230 nan 0.000 0.433 36 T N -1.854 112.697 114.554 -0.006 0.000 2.788 36 T HA -0.201 4.149 4.350 0.000 0.000 0.268 36 T C 1.918 176.629 174.700 0.019 0.000 1.044 36 T CA 1.626 63.737 62.100 0.019 0.000 1.139 36 T CB -0.721 68.175 68.868 0.048 0.000 0.867 36 T HN 0.444 nan 8.240 nan 0.000 0.454 37 c N 1.656 120.249 118.600 -0.011 0.000 2.481 37 c HA 0.065 4.635 4.570 0.000 0.000 0.275 37 c C 2.787 176.922 174.090 0.076 0.000 1.419 37 c CA -0.225 56.113 56.329 0.015 0.000 1.773 37 c CB -1.071 41.400 42.510 -0.064 0.000 1.862 37 c HN 0.575 nan 8.230 nan 0.000 0.530 38 Q N 0.573 120.394 119.800 0.034 0.000 2.170 38 Q HA -0.179 4.161 4.340 0.000 0.000 0.203 38 Q C 2.276 178.307 176.000 0.052 0.000 0.976 38 Q CA 1.207 57.029 55.803 0.032 0.000 0.858 38 Q CB -0.206 28.537 28.738 0.008 0.000 0.907 38 Q HN 0.670 nan 8.270 nan 0.000 0.433 39 R N -0.218 120.322 120.500 0.067 0.000 2.066 39 R HA -0.151 4.189 4.340 0.000 0.000 0.232 39 R C 2.186 178.539 176.300 0.089 0.000 1.131 39 R CA 1.275 57.413 56.100 0.064 0.000 0.955 39 R CB -0.280 30.057 30.300 0.061 0.000 0.851 39 R HN 0.262 nan 8.270 nan 0.000 0.432 40 Y N 0.187 120.488 120.300 0.002 0.000 2.207 40 Y HA -0.300 4.250 4.550 -0.000 0.000 0.287 40 Y C 1.987 177.888 175.900 0.001 0.000 1.156 40 Y CA 1.379 59.482 58.100 0.006 0.000 1.182 40 Y CB -0.192 38.276 38.460 0.014 0.000 0.979 40 Y HN 0.088 nan 8.280 nan 0.000 0.521 41 c N 0.975 119.634 118.600 0.099 0.000 2.500 41 c HA -0.032 4.538 4.570 0.000 0.000 0.273 41 c C 2.147 176.204 174.090 -0.054 0.000 1.428 41 c CA 0.599 56.937 56.329 0.016 0.000 1.766 41 c CB -1.291 41.264 42.510 0.076 0.000 1.817 41 c HN 0.612 nan 8.230 nan 0.000 0.543 42 N N 1.642 120.313 118.700 -0.048 0.000 2.324 42 N HA 0.142 4.882 4.740 0.000 0.000 0.192 42 N C 0.998 176.464 175.510 -0.074 0.000 1.046 42 N CA 1.000 54.021 53.050 -0.048 0.000 0.898 42 N CB -0.837 37.636 38.487 -0.023 0.000 1.079 42 N HN 0.408 nan 8.380 nan 0.000 0.456 43 A N 0.000 122.774 122.820 -0.076 0.000 2.254 43 A HA 0.000 4.320 4.320 0.000 0.000 0.244 43 A CA 0.000 51.991 52.037 -0.077 0.000 0.836 43 A CB 0.000 18.971 19.000 -0.048 0.000 0.831 43 A HN 0.000 nan 8.150 nan 0.000 0.486