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 1roo_1_A DATA FIRST_RESID 1 DATA SEQUENCE RScIDTIPKS RcTAFQcKHS MKYRLSFcRK TcGTc 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 1 R HA 0.000 4.343 4.340 0.005 0.000 0.208 1 R C 0.000 176.303 176.300 0.006 0.000 0.893 1 R CA 0.000 56.103 56.100 0.006 0.000 0.921 1 R CB 0.000 30.305 30.300 0.008 0.000 0.687 2 S N 0.583 116.287 115.700 0.006 0.000 2.536 2 S HA 0.326 4.799 4.470 0.005 0.000 0.298 2 S C -0.983 173.622 174.600 0.008 0.000 1.083 2 S CA -0.506 57.698 58.200 0.006 0.000 0.995 2 S CB 2.126 65.329 63.200 0.003 0.000 1.058 2 S HN 0.014 8.327 8.310 0.006 0.000 0.488 3 c N 3.571 122.176 118.600 0.008 0.000 2.281 3 c HA 0.184 4.833 4.570 0.014 -0.071 0.336 3 c C -0.833 173.263 174.090 0.010 0.000 1.217 3 c CA -0.771 55.565 56.329 0.012 0.000 1.730 3 c CB -1.701 40.816 42.510 0.012 0.000 2.338 3 c HN 0.407 8.641 8.230 0.007 0.000 0.521 4 I N 0.533 121.109 120.570 0.011 0.000 3.264 4 I HA 0.386 4.559 4.170 0.005 0.000 0.315 4 I C -2.699 173.424 176.117 0.010 0.000 1.154 4 I CA -2.851 58.452 61.300 0.006 0.000 0.962 4 I CB 3.938 41.937 38.000 -0.001 0.000 1.265 4 I HN -0.131 8.088 8.210 0.014 0.000 0.463 5 D N -2.698 117.702 120.400 -0.000 0.000 2.753 5 D HA 0.131 4.892 4.640 0.010 -0.115 0.224 5 D C -1.428 174.849 176.300 -0.038 0.000 1.213 5 D CA -1.250 52.748 54.000 -0.003 0.000 0.833 5 D CB 3.111 43.917 40.800 0.010 0.000 1.607 5 D HN -0.317 8.049 8.370 -0.006 0.000 0.463 6 T N -0.049 114.457 114.554 -0.079 0.000 3.067 6 T HA 0.024 4.318 4.350 -0.094 0.000 0.257 6 T C -0.423 174.208 174.700 -0.115 0.000 1.105 6 T CA 0.421 62.445 62.100 -0.126 0.000 1.104 6 T CB 0.781 69.512 68.868 -0.228 0.000 0.925 6 T HN 0.443 8.537 8.240 -0.075 0.100 0.498 7 I N -4.471 116.046 120.570 -0.089 0.000 2.775 7 I HA 0.508 4.653 4.170 -0.043 0.000 0.295 7 I C -3.606 172.509 176.117 -0.004 0.000 1.287 7 I CA -3.350 57.920 61.300 -0.050 0.000 1.029 7 I CB 2.168 40.128 38.000 -0.067 0.000 1.282 7 I HN -0.701 7.425 8.210 -0.071 0.042 0.426 8 P HA 0.410 4.851 4.420 0.036 0.000 0.329 8 P C 0.335 177.662 177.300 0.044 0.000 1.293 8 P CA -0.875 62.242 63.100 0.028 0.000 0.813 8 P CB 1.669 33.380 31.700 0.018 0.000 1.960 9 K N -0.064 120.361 120.400 0.041 0.000 2.207 9 K HA -0.342 4.201 4.320 0.056 -0.190 0.208 9 K C 2.651 179.285 176.600 0.056 0.000 1.046 9 K CA 3.044 59.360 56.287 0.047 0.000 0.929 9 K CB -0.853 31.666 32.500 0.033 0.000 0.720 9 K HN 0.281 8.551 8.250 0.033 0.000 0.463 10 S N -1.523 114.205 115.700 0.045 0.000 2.372 10 S HA -0.227 4.268 4.470 0.041 0.000 0.227 10 S C 1.077 175.723 174.600 0.077 0.000 1.044 10 S CA 2.679 60.907 58.200 0.047 0.000 1.050 10 S CB -0.099 63.118 63.200 0.029 0.000 0.901 10 S HN 0.104 8.371 8.310 0.035 0.064 0.447 11 R N -3.412 117.148 120.500 0.100 0.000 2.690 11 R HA 0.230 4.680 4.340 0.184 0.000 0.419 11 R C -1.896 174.559 176.300 0.259 0.000 1.090 11 R CA -0.658 55.551 56.100 0.181 0.000 1.064 11 R CB 0.377 30.778 30.300 0.170 0.000 1.391 11 R HN -0.444 7.874 8.270 0.080 0.000 0.586 12 c N 0.936 119.642 118.600 0.177 0.000 2.505 12 c HA 0.265 4.984 4.570 0.249 0.000 0.342 12 c C -1.931 172.225 174.090 0.110 0.000 1.121 12 c CA -0.490 55.943 56.329 0.173 0.000 1.306 12 c CB 1.963 44.550 42.510 0.129 0.000 1.897 12 c HN -0.026 8.063 8.230 0.126 0.216 0.446 13 T N 3.924 118.541 114.554 0.105 0.000 2.900 13 T HA 0.213 4.596 4.350 0.055 0.000 0.303 13 T C 0.164 174.892 174.700 0.047 0.000 1.142 13 T CA -1.439 60.704 62.100 0.072 0.000 1.007 13 T CB 2.752 71.668 68.868 0.078 0.000 1.156 13 T HN -0.316 7.998 8.240 0.123 0.000 0.490 14 A N 2.762 125.596 122.820 0.024 0.000 2.023 14 A HA -0.329 3.976 4.320 -0.026 0.000 0.223 14 A C 1.623 179.132 177.584 -0.126 0.000 1.180 14 A CA 3.277 55.301 52.037 -0.022 0.000 0.659 14 A CB -0.646 18.353 19.000 -0.002 0.000 0.817 14 A HN 0.598 8.765 8.150 0.029 0.000 0.466 15 F N -1.407 118.388 119.950 -0.258 0.000 2.084 15 F HA -0.356 3.625 4.527 -0.910 0.000 0.296 15 F C 1.299 176.793 175.800 -0.510 0.000 1.111 15 F CA 3.572 61.255 58.000 -0.528 0.000 1.224 15 F CB 0.282 39.113 39.000 -0.282 0.000 0.991 15 F HN -0.660 7.647 8.300 0.095 0.050 0.471 16 Q N -1.451 118.308 119.800 -0.068 0.000 2.245 16 Q HA -0.279 3.881 4.340 -0.299 0.000 0.201 16 Q C 2.568 178.494 176.000 -0.123 0.000 0.955 16 Q CA 3.062 58.786 55.803 -0.132 0.000 0.870 16 Q CB -0.102 28.694 28.738 0.097 0.000 0.945 16 Q HN -0.440 7.835 8.270 0.127 0.071 0.461 17 c N -2.027 116.540 118.600 -0.055 0.000 2.475 17 c HA -0.154 4.443 4.570 0.045 0.000 0.279 17 c C 0.639 174.693 174.090 -0.060 0.000 1.322 17 c CA 2.642 58.964 56.329 -0.012 0.000 1.734 17 c CB -1.286 41.232 42.510 0.013 0.000 2.005 17 c HN 0.627 8.690 8.230 -0.046 0.140 0.495 18 K N -3.095 117.227 120.400 -0.131 0.000 2.211 18 K HA -0.123 4.190 4.320 -0.013 0.000 0.201 18 K C 1.229 177.875 176.600 0.077 0.000 1.052 18 K CA 1.861 58.127 56.287 -0.036 0.000 0.973 18 K CB 0.527 33.014 32.500 -0.021 0.000 0.766 18 K HN -0.211 7.790 8.250 -0.229 0.111 0.466 19 H N -3.055 115.823 119.070 -0.320 0.000 2.399 19 H HA 0.086 4.456 4.556 -0.309 0.000 0.300 19 H C 0.801 175.925 175.328 -0.340 0.000 1.048 19 H CA 0.514 56.328 56.048 -0.390 0.000 1.370 19 H CB 0.982 30.331 29.762 -0.689 0.000 1.428 19 H HN -0.138 7.791 8.280 -0.406 0.107 0.534 20 S N 2.885 118.422 115.700 -0.272 0.000 2.681 20 S HA 0.269 4.542 4.470 -0.328 0.000 0.313 20 S C 0.565 175.050 174.600 -0.191 0.000 1.137 20 S CA -0.228 57.743 58.200 -0.381 0.000 1.045 20 S CB -0.337 62.268 63.200 -0.992 0.000 1.208 20 S HN -0.212 7.781 8.310 -0.308 0.133 0.523 21 M N 4.202 123.727 119.600 -0.126 0.000 2.143 21 M HA -0.421 4.033 4.480 -0.043 0.000 0.258 21 M C 1.049 177.329 176.300 -0.033 0.000 1.071 21 M CA 4.714 59.978 55.300 -0.060 0.000 1.088 21 M CB -0.281 32.289 32.600 -0.050 0.000 1.360 21 M HN -0.386 7.822 8.290 -0.137 0.000 0.404 22 K N -1.219 119.150 120.400 -0.052 0.000 2.217 22 K HA -0.213 4.130 4.320 0.038 0.000 0.202 22 K C 2.434 178.955 176.600 -0.133 0.000 1.051 22 K CA 2.432 58.701 56.287 -0.029 0.000 0.952 22 K CB -1.174 31.320 32.500 -0.010 0.000 0.736 22 K HN -0.031 8.147 8.250 -0.089 0.019 0.453 23 Y N -0.062 119.913 120.300 -0.542 0.000 2.220 23 Y HA -0.267 3.780 4.550 -0.839 0.000 0.291 23 Y C 1.832 177.661 175.900 -0.119 0.000 1.129 23 Y CA 2.939 60.734 58.100 -0.508 0.000 1.161 23 Y CB -0.346 37.872 38.460 -0.403 0.000 0.997 23 Y HN 0.319 8.432 8.280 -0.008 0.162 0.522 24 R N -0.214 120.326 120.500 0.066 0.000 2.080 24 R HA -0.176 4.203 4.340 0.065 0.000 0.222 24 R C 2.277 178.609 176.300 0.053 0.000 1.107 24 R CA 1.764 57.895 56.100 0.053 0.000 0.980 24 R CB -0.079 30.235 30.300 0.024 0.000 0.879 24 R HN -0.322 7.974 8.270 0.042 0.000 0.439 25 L N -3.804 117.448 121.223 0.048 0.000 2.552 25 L HA -0.107 4.260 4.340 0.044 0.000 0.227 25 L C -0.118 176.803 176.870 0.085 0.000 1.146 25 L CA 2.113 56.985 54.840 0.054 0.000 0.858 25 L CB -0.051 42.031 42.059 0.039 0.000 0.969 25 L HN 0.688 8.820 8.230 0.034 0.118 0.451 26 S N -2.186 113.596 115.700 0.138 0.000 3.050 26 S HA 0.109 4.651 4.470 0.120 0.000 0.261 26 S C 1.770 176.526 174.600 0.259 0.000 1.057 26 S CA 1.941 60.256 58.200 0.192 0.000 1.012 26 S CB 1.529 64.876 63.200 0.245 0.000 0.919 26 S HN -0.344 7.989 8.310 0.133 0.058 0.429 27 F N 3.551 123.464 119.950 -0.062 0.000 2.113 27 F HA -0.094 4.353 4.527 -0.132 0.000 0.297 27 F C 0.903 176.646 175.800 -0.095 0.000 1.103 27 F CA 2.009 59.924 58.000 -0.141 0.000 1.248 27 F CB 0.301 39.091 39.000 -0.350 0.000 0.999 27 F HN 0.225 8.714 8.300 0.494 0.107 0.475 28 c N -3.712 114.986 118.600 0.162 0.000 2.470 28 c HA 0.416 5.025 4.570 0.065 0.000 0.311 28 c C 0.207 174.335 174.090 0.064 0.000 1.387 28 c CA -2.158 54.223 56.329 0.086 0.000 1.783 28 c CB -2.111 40.450 42.510 0.085 0.000 2.416 28 c HN 0.586 8.817 8.230 0.181 0.108 0.558 29 R N 0.586 121.124 120.500 0.063 0.000 2.397 29 R HA -0.246 4.191 4.340 0.044 -0.070 0.213 29 R C 1.278 177.596 176.300 0.030 0.000 1.102 29 R CA 2.597 58.723 56.100 0.044 0.000 1.040 29 R CB -0.956 29.368 30.300 0.040 0.000 0.844 29 R HN -0.276 7.976 8.270 0.077 0.064 0.478 30 K N -3.131 117.286 120.400 0.028 0.000 2.167 30 K HA -0.102 4.331 4.320 0.016 -0.104 0.203 30 K C 0.904 177.516 176.600 0.020 0.000 1.052 30 K CA 1.840 58.139 56.287 0.020 0.000 0.956 30 K CB -0.310 32.200 32.500 0.016 0.000 0.735 30 K HN -0.243 7.884 8.250 0.034 0.144 0.451 31 T N -2.284 112.285 114.554 0.025 0.000 3.904 31 T HA 0.043 4.494 4.350 0.019 -0.090 0.301 31 T C 0.949 175.664 174.700 0.026 0.000 0.910 31 T CA 1.697 63.810 62.100 0.022 0.000 1.207 31 T CB 0.516 69.396 68.868 0.020 0.000 1.036 31 T HN -0.198 8.061 8.240 0.032 0.000 0.462 32 c N 2.972 121.592 118.600 0.032 0.000 2.410 32 c HA -0.212 4.375 4.570 0.028 0.000 0.281 32 c C 1.228 175.339 174.090 0.036 0.000 1.318 32 c CA 2.893 59.243 56.329 0.036 0.000 1.776 32 c CB -0.976 41.563 42.510 0.050 0.000 1.942 32 c HN 0.449 8.699 8.230 0.034 0.000 0.508 33 G N -3.866 104.958 108.800 0.041 0.000 2.524 33 G HA2 0.168 4.090 3.960 0.041 0.000 0.210 33 G HA3 0.168 4.221 3.960 0.051 -0.062 0.210 33 G C -1.074 173.844 174.900 0.030 0.000 1.187 33 G CA 1.158 46.282 45.100 0.041 0.000 0.825 33 G HN 0.063 8.409 8.290 0.042 -0.031 0.558 34 T N -3.772 110.798 114.554 0.028 0.000 3.604 34 T HA 0.214 4.575 4.350 0.019 0.000 0.305 34 T C -1.534 173.176 174.700 0.017 0.000 0.978 34 T CA -1.321 60.792 62.100 0.021 0.000 0.999 34 T CB -1.038 67.843 68.868 0.022 0.000 1.204 34 T HN -0.681 7.502 8.240 0.030 0.075 0.476 35 c N 0.000 118.610 118.600 0.016 0.000 0.000 35 c HA 0.000 4.577 4.570 0.012 0.000 0.000 35 c CA 0.000 56.337 56.329 0.013 0.000 0.000 35 c CB 0.000 42.518 42.510 0.013 0.000 0.000 35 c HN 0.000 8.133 8.230 0.018 0.108 0.000