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 1nkz_1_B DATA FIRST_RESID 1 DATA SEQUENCE ATLTAEQSEE LHKYVIDGTR VFLGLALVAH FLAFSATPWL H 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.581 177.584 -0.004 0.000 1.274 1 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 1 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 2 T N 1.639 116.191 114.554 -0.004 0.000 2.923 2 T HA 0.295 4.645 4.350 0.000 0.000 0.320 2 T C 0.266 174.963 174.700 -0.004 0.000 1.074 2 T CA 0.972 63.069 62.100 -0.005 0.000 1.131 2 T CB -0.473 68.391 68.868 -0.006 0.000 1.058 2 T HN 0.440 nan 8.240 nan 0.000 0.535 3 L N 2.038 123.258 121.223 -0.004 0.000 2.303 3 L HA 0.497 4.838 4.340 0.000 0.000 0.266 3 L C 1.225 178.093 176.870 -0.003 0.000 1.011 3 L CA -1.275 53.563 54.840 -0.002 0.000 0.818 3 L CB 1.720 43.780 42.059 0.001 0.000 1.326 3 L HN 0.724 nan 8.230 nan 0.000 0.435 4 T N -1.863 112.690 114.554 -0.001 0.000 2.734 4 T HA 0.167 4.517 4.350 0.000 0.000 0.314 4 T C 1.186 175.885 174.700 -0.001 0.000 1.057 4 T CA 0.043 62.142 62.100 -0.001 0.000 1.047 4 T CB 1.015 69.883 68.868 0.001 0.000 0.991 4 T HN 0.676 nan 8.240 nan 0.000 0.540 5 A N 0.193 123.011 122.820 -0.002 0.000 1.883 5 A HA -0.119 4.201 4.320 0.000 0.000 0.217 5 A C 2.350 179.937 177.584 0.005 0.000 1.186 5 A CA 2.047 54.082 52.037 -0.003 0.000 0.624 5 A CB -1.232 17.765 19.000 -0.005 0.000 0.822 5 A HN 1.051 nan 8.150 nan 0.000 0.444 6 E N -0.446 119.759 120.200 0.009 0.000 2.058 6 E HA -0.273 4.077 4.350 0.000 0.000 0.194 6 E C 2.208 178.822 176.600 0.024 0.000 0.997 6 E CA 1.624 58.034 56.400 0.016 0.000 0.801 6 E CB -0.167 29.542 29.700 0.015 0.000 0.746 6 E HN 0.772 nan 8.360 nan 0.000 0.450 7 Q N -0.238 119.573 119.800 0.019 0.000 2.167 7 Q HA -0.115 4.225 4.340 0.000 0.000 0.202 7 Q C 2.291 178.310 176.000 0.031 0.000 0.970 7 Q CA 1.302 57.117 55.803 0.021 0.000 0.855 7 Q CB -0.072 28.672 28.738 0.010 0.000 0.911 7 Q HN 0.143 nan 8.270 nan 0.000 0.438 8 S N 0.472 116.187 115.700 0.024 0.000 2.356 8 S HA -0.172 4.298 4.470 0.000 0.000 0.223 8 S C 1.790 176.425 174.600 0.058 0.000 1.032 8 S CA 0.998 59.214 58.200 0.027 0.000 1.005 8 S CB -0.022 63.175 63.200 -0.005 0.000 0.867 8 S HN 0.274 nan 8.310 nan 0.000 0.449 9 E N 0.994 121.224 120.200 0.050 0.000 2.110 9 E HA -0.131 4.219 4.350 0.000 0.000 0.193 9 E C 2.086 178.757 176.600 0.117 0.000 0.988 9 E CA 1.077 57.524 56.400 0.079 0.000 0.804 9 E CB -0.360 29.369 29.700 0.049 0.000 0.745 9 E HN 0.701 nan 8.360 nan 0.000 0.458 10 E N 0.542 120.802 120.200 0.100 0.000 2.077 10 E HA -0.172 4.178 4.350 0.000 0.000 0.193 10 E C 2.163 178.879 176.600 0.194 0.000 0.989 10 E CA 0.644 57.122 56.400 0.131 0.000 0.800 10 E CB -0.125 29.634 29.700 0.098 0.000 0.746 10 E HN 0.050 nan 8.360 nan 0.000 0.452 11 L N 0.489 121.798 121.223 0.143 0.000 2.046 11 L HA -0.174 4.166 4.340 0.000 0.000 0.208 11 L C 2.178 179.176 176.870 0.213 0.000 1.077 11 L CA 1.976 56.901 54.840 0.142 0.000 0.747 11 L CB -0.523 41.583 42.059 0.078 0.000 0.896 11 L HN 0.092 nan 8.230 nan 0.000 0.432 12 H N -0.066 119.057 119.070 0.088 0.000 2.421 12 H HA -0.110 4.446 4.556 0.000 0.000 0.298 12 H C 2.139 177.513 175.328 0.077 0.000 1.087 12 H CA 1.794 57.884 56.048 0.070 0.000 1.330 12 H CB 0.068 29.854 29.762 0.039 0.000 1.388 12 H HN 0.348 nan 8.280 nan 0.000 0.526 13 K N -0.812 119.659 120.400 0.118 0.000 2.113 13 K HA -0.209 4.111 4.320 0.000 0.000 0.208 13 K C 1.709 178.274 176.600 -0.059 0.000 1.047 13 K CA 1.660 57.953 56.287 0.011 0.000 0.928 13 K CB -0.181 32.327 32.500 0.014 0.000 0.716 13 K HN 0.371 nan 8.250 nan 0.000 0.446 14 Y N -0.026 120.251 120.300 -0.038 0.000 2.263 14 Y HA -0.162 4.388 4.550 0.000 0.000 0.292 14 Y C 2.181 178.036 175.900 -0.074 0.000 1.130 14 Y CA 0.635 58.711 58.100 -0.039 0.000 1.179 14 Y CB -0.100 38.350 38.460 -0.015 0.000 0.998 14 Y HN -0.194 nan 8.280 nan 0.000 0.532 15 V N -0.298 119.624 119.914 0.014 0.000 2.358 15 V HA -0.280 3.840 4.120 0.000 0.000 0.246 15 V C 2.173 178.163 176.094 -0.173 0.000 1.047 15 V CA 1.261 63.496 62.300 -0.107 0.000 1.035 15 V CB -0.522 31.173 31.823 -0.212 0.000 0.658 15 V HN 0.318 nan 8.190 nan 0.000 0.452 16 I N 0.338 120.756 120.570 -0.255 0.000 2.179 16 I HA -0.192 3.978 4.170 0.000 0.000 0.242 16 I C 2.314 178.375 176.117 -0.092 0.000 1.088 16 I CA 1.676 62.872 61.300 -0.173 0.000 1.357 16 I CB -1.299 36.606 38.000 -0.159 0.000 1.051 16 I HN 0.336 nan 8.210 nan 0.000 0.409 17 D N 0.842 121.184 120.400 -0.097 0.000 2.144 17 D HA -0.120 4.520 4.640 0.000 0.000 0.199 17 D C 2.246 178.528 176.300 -0.030 0.000 0.984 17 D CA 1.508 55.458 54.000 -0.083 0.000 0.834 17 D CB -0.391 40.315 40.800 -0.157 0.000 0.955 17 D HN 0.387 nan 8.370 nan 0.000 0.465 18 G N -0.133 108.663 108.800 -0.007 0.000 2.403 18 G HA2 -0.197 3.763 3.960 0.000 0.000 0.216 18 G HA3 -0.197 3.763 3.960 0.000 0.000 0.216 18 G C 1.701 176.639 174.900 0.064 0.000 1.154 18 G CA 1.193 46.317 45.100 0.041 0.000 0.784 18 G HN 0.216 nan 8.290 nan 0.000 0.538 19 T N 0.698 115.264 114.554 0.020 0.000 2.746 19 T HA -0.087 4.263 4.350 0.000 0.000 0.267 19 T C 2.485 177.236 174.700 0.085 0.000 1.039 19 T CA 1.134 63.254 62.100 0.033 0.000 1.142 19 T CB -0.124 68.727 68.868 -0.029 0.000 0.866 19 T HN 0.244 nan 8.240 nan 0.000 0.444 20 R N 0.292 120.817 120.500 0.041 0.000 2.092 20 R HA -0.006 4.334 4.340 0.000 0.000 0.231 20 R C 2.504 178.838 176.300 0.057 0.000 1.119 20 R CA 0.775 56.898 56.100 0.038 0.000 0.970 20 R CB -0.595 29.707 30.300 0.003 0.000 0.864 20 R HN 0.228 nan 8.270 nan 0.000 0.440 21 V N 0.609 120.561 119.914 0.062 0.000 2.295 21 V HA -0.264 3.856 4.120 0.000 0.000 0.246 21 V C 1.891 178.036 176.094 0.086 0.000 1.049 21 V CA 1.806 64.141 62.300 0.059 0.000 1.024 21 V CB -0.534 31.321 31.823 0.053 0.000 0.648 21 V HN 0.219 nan 8.190 nan 0.000 0.447 22 F N 0.217 120.170 119.950 0.006 0.000 2.091 22 F HA -0.262 4.265 4.527 -0.000 0.000 0.299 22 F C 2.173 177.986 175.800 0.020 0.000 1.103 22 F CA 2.120 60.129 58.000 0.015 0.000 1.228 22 F CB -0.240 38.767 39.000 0.012 0.000 0.984 22 F HN 0.136 nan 8.300 nan 0.000 0.477 23 L N 0.618 121.987 121.223 0.244 0.000 2.012 23 L HA -0.045 4.295 4.340 0.000 0.000 0.210 23 L C 2.443 179.343 176.870 0.049 0.000 1.073 23 L CA 2.321 57.247 54.840 0.143 0.000 0.748 23 L CB -1.601 40.518 42.059 0.099 0.000 0.891 23 L HN 0.190 nan 8.230 nan 0.000 0.431 24 G N -0.331 108.486 108.800 0.028 0.000 2.446 24 G HA2 -0.257 3.703 3.960 0.000 0.000 0.217 24 G HA3 -0.257 3.703 3.960 0.000 0.000 0.217 24 G C 1.594 176.488 174.900 -0.011 0.000 1.168 24 G CA 1.223 46.326 45.100 0.005 0.000 0.771 24 G HN 0.462 nan 8.290 nan 0.000 0.551 25 L N 0.632 121.822 121.223 -0.055 0.000 2.093 25 L HA -0.004 4.336 4.340 0.000 0.000 0.208 25 L C 3.393 180.221 176.870 -0.071 0.000 1.085 25 L CA 0.929 55.716 54.840 -0.088 0.000 0.755 25 L CB -0.412 41.545 42.059 -0.171 0.000 0.904 25 L HN 0.299 nan 8.230 nan 0.000 0.435 26 A N 0.093 122.856 122.820 -0.095 0.000 1.933 26 A HA -0.141 4.179 4.320 0.000 0.000 0.218 26 A C 2.276 179.990 177.584 0.216 0.000 1.175 26 A CA 1.316 53.384 52.037 0.051 0.000 0.628 26 A CB -0.596 18.448 19.000 0.072 0.000 0.814 26 A HN 0.348 nan 8.150 nan 0.000 0.444 27 L N -0.724 120.563 121.223 0.106 0.000 2.056 27 L HA -0.149 4.191 4.340 0.000 0.000 0.207 27 L C 2.541 179.527 176.870 0.192 0.000 1.078 27 L CA 1.013 55.925 54.840 0.121 0.000 0.749 27 L CB -0.512 41.576 42.059 0.048 0.000 0.901 27 L HN 0.244 nan 8.230 nan 0.000 0.433 28 V N 0.110 120.105 119.914 0.135 0.000 2.287 28 V HA -0.326 3.794 4.120 0.000 0.000 0.248 28 V C 2.751 178.972 176.094 0.211 0.000 1.053 28 V CA 1.898 64.296 62.300 0.163 0.000 1.027 28 V CB -0.917 30.956 31.823 0.083 0.000 0.646 28 V HN 0.498 nan 8.190 nan 0.000 0.447 29 A N -0.800 122.108 122.820 0.147 0.000 1.902 29 A HA -0.273 4.047 4.320 0.000 0.000 0.217 29 A C 2.000 179.639 177.584 0.092 0.000 1.181 29 A CA 2.256 54.340 52.037 0.080 0.000 0.623 29 A CB -0.810 18.185 19.000 -0.008 0.000 0.818 29 A HN 0.688 nan 8.150 nan 0.000 0.443 30 H N -2.254 116.904 119.070 0.145 0.000 2.389 30 H HA -0.047 4.509 4.556 0.000 0.000 0.299 30 H C 1.683 177.221 175.328 0.350 0.000 1.081 30 H CA 1.809 57.997 56.048 0.233 0.000 1.345 30 H CB -0.318 29.581 29.762 0.228 0.000 1.393 30 H HN 0.580 nan 8.280 nan 0.000 0.520 31 F N 0.903 121.030 119.950 0.294 0.000 2.134 31 F HA -0.167 4.360 4.527 0.001 0.000 0.299 31 F C 1.832 177.788 175.800 0.260 0.000 1.097 31 F CA 1.187 59.346 58.000 0.265 0.000 1.264 31 F CB -0.476 38.622 39.000 0.164 0.000 1.001 31 F HN 0.044 nan 8.300 nan 0.000 0.479 32 L N -0.111 121.179 121.223 0.113 0.000 2.083 32 L HA -0.206 4.134 4.340 0.000 0.000 0.209 32 L C 2.784 179.632 176.870 -0.036 0.000 1.083 32 L CA 1.211 56.036 54.840 -0.024 0.000 0.752 32 L CB -1.250 40.845 42.059 0.060 0.000 0.899 32 L HN 0.261 nan 8.230 nan 0.000 0.433 33 A N -0.171 122.686 122.820 0.062 0.000 1.898 33 A HA -0.242 4.078 4.320 0.000 0.000 0.216 33 A C 2.164 179.885 177.584 0.229 0.000 1.181 33 A CA 1.266 53.362 52.037 0.097 0.000 0.620 33 A CB -0.778 18.244 19.000 0.037 0.000 0.819 33 A HN 0.413 nan 8.150 nan 0.000 0.442 34 F N 1.513 121.576 119.950 0.188 0.000 2.161 34 F HA -0.145 4.382 4.527 -0.000 0.000 0.300 34 F C 2.300 178.019 175.800 -0.136 0.000 1.089 34 F CA 1.859 59.890 58.000 0.051 0.000 1.282 34 F CB -0.311 38.643 39.000 -0.076 0.000 1.010 34 F HN 0.179 nan 8.300 nan 0.000 0.485 35 S N -0.159 115.271 115.700 -0.450 0.000 2.414 35 S HA 0.108 4.578 4.470 0.000 0.000 0.227 35 S C 1.890 176.284 174.600 -0.344 0.000 1.022 35 S CA 0.828 58.695 58.200 -0.555 0.000 0.958 35 S CB -0.318 62.556 63.200 -0.544 0.000 0.797 35 S HN 0.494 nan 8.310 nan 0.000 0.493 36 A N 0.149 122.844 122.820 -0.208 0.000 2.431 36 A HA 0.448 4.768 4.320 0.000 0.000 0.239 36 A C 0.774 178.313 177.584 -0.076 0.000 1.230 36 A CA -0.036 51.927 52.037 -0.123 0.000 0.928 36 A CB 0.437 19.388 19.000 -0.082 0.000 1.006 36 A HN 0.295 nan 8.150 nan 0.000 0.520 37 T N -0.425 114.097 114.554 -0.054 0.000 2.930 37 T HA 0.488 4.838 4.350 0.000 0.000 0.290 37 T C -2.217 172.507 174.700 0.040 0.000 1.052 37 T CA -0.995 61.118 62.100 0.021 0.000 1.017 37 T CB 1.718 70.639 68.868 0.088 0.000 1.137 37 T HN -0.065 nan 8.240 nan 0.000 0.511 38 P HA 0.076 nan 4.420 nan 0.000 0.233 38 P C -0.264 177.183 177.300 0.245 0.000 1.167 38 P CA -0.115 63.057 63.100 0.120 0.000 0.770 38 P CB 0.053 31.814 31.700 0.103 0.000 0.837 39 W N 1.917 123.253 121.300 0.060 0.000 2.385 39 W HA -0.015 4.645 4.660 0.001 0.000 0.336 39 W C 0.586 177.138 176.519 0.056 0.000 1.351 39 W CA 0.307 57.704 57.345 0.087 0.000 1.295 39 W CB -0.211 29.291 29.460 0.071 0.000 1.239 39 W HN -0.017 nan 8.180 nan 0.000 0.565 40 L N 5.048 126.016 121.223 -0.425 0.000 4.429 40 L HA -0.422 3.918 4.340 0.000 0.000 0.422 40 L C 0.920 177.394 176.870 -0.659 0.000 1.149 40 L CA 0.848 55.243 54.840 -0.741 0.000 0.972 40 L CB -3.001 38.636 42.059 -0.704 0.000 2.059 40 L HN 0.895 nan 8.230 nan 0.000 0.870 41 H N 0.000 119.031 119.070 -0.065 0.000 0.000 41 H HA 0.000 4.556 4.556 0.000 0.000 0.000 41 H CA 0.000 56.011 56.048 -0.061 0.000 0.000 41 H CB 0.000 29.745 29.762 -0.028 0.000 0.000 41 H HN 0.000 nan 8.280 nan 0.000 0.000