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 2e75_1_G DATA FIRST_RESID 1 DATA SEQUENCE MVEPLLDGLV LGLVFATLGG LFYAAYQQYK RPNELGG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.302 176.300 0.004 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 V N 2.410 122.327 119.914 0.004 0.000 2.823 2 V HA 0.652 4.772 4.120 0.000 0.000 0.312 2 V C -0.462 175.635 176.094 0.006 0.000 1.072 2 V CA -0.517 61.787 62.300 0.005 0.000 0.937 2 V CB 1.956 33.783 31.823 0.006 0.000 1.013 2 V HN 0.852 nan 8.190 nan 0.000 0.430 3 E N 2.868 123.072 120.200 0.007 0.000 4.230 3 E HA 0.271 4.622 4.350 0.000 0.000 0.216 3 E C -2.126 174.480 176.600 0.009 0.000 1.132 3 E CA -1.636 54.768 56.400 0.007 0.000 1.404 3 E CB 1.413 31.116 29.700 0.006 0.000 1.183 3 E HN 0.405 nan 8.360 nan 0.000 0.431 4 P HA -0.289 nan 4.420 nan 0.000 0.216 4 P C 1.643 178.950 177.300 0.013 0.000 1.062 4 P CA 1.275 64.382 63.100 0.012 0.000 0.995 4 P CB 0.019 31.725 31.700 0.010 0.000 0.762 5 L N -1.651 119.578 121.223 0.011 0.000 2.151 5 L HA -0.205 4.135 4.340 0.000 0.000 0.215 5 L C 2.299 179.176 176.870 0.013 0.000 1.084 5 L CA 1.765 56.611 54.840 0.011 0.000 0.764 5 L CB -1.137 40.927 42.059 0.008 0.000 0.891 5 L HN -0.029 nan 8.230 nan 0.000 0.435 6 L N -0.674 120.556 121.223 0.011 0.000 1.961 6 L HA -0.225 4.115 4.340 0.000 0.000 0.209 6 L C 2.221 179.100 176.870 0.016 0.000 1.075 6 L CA 2.294 57.141 54.840 0.011 0.000 0.749 6 L CB -0.745 41.319 42.059 0.008 0.000 0.890 6 L HN 0.349 nan 8.230 nan 0.000 0.433 7 D N 0.067 120.477 120.400 0.017 0.000 2.133 7 D HA -0.209 4.431 4.640 0.000 0.000 0.192 7 D C 1.974 178.296 176.300 0.035 0.000 1.001 7 D CA 1.453 55.467 54.000 0.024 0.000 0.844 7 D CB -0.801 40.014 40.800 0.024 0.000 0.944 7 D HN 0.524 nan 8.370 nan 0.000 0.447 8 G N 0.770 109.590 108.800 0.033 0.000 2.514 8 G HA2 -0.305 3.655 3.960 0.000 0.000 0.217 8 G HA3 -0.305 3.655 3.960 0.000 0.000 0.217 8 G C 1.637 176.565 174.900 0.046 0.000 1.198 8 G CA 0.884 46.008 45.100 0.041 0.000 0.780 8 G HN 0.294 nan 8.290 nan 0.000 0.565 9 L N 0.038 121.280 121.223 0.032 0.000 2.064 9 L HA -0.209 4.131 4.340 0.000 0.000 0.216 9 L C 3.053 179.940 176.870 0.029 0.000 1.077 9 L CA 1.301 56.157 54.840 0.028 0.000 0.766 9 L CB -0.270 41.800 42.059 0.018 0.000 0.890 9 L HN 0.177 nan 8.230 nan 0.000 0.435 10 V N -0.311 119.618 119.914 0.025 0.000 2.216 10 V HA -0.337 3.783 4.120 0.000 0.000 0.243 10 V C 2.264 178.371 176.094 0.022 0.000 1.044 10 V CA 2.227 64.534 62.300 0.012 0.000 0.995 10 V CB -0.533 31.293 31.823 0.004 0.000 0.633 10 V HN 0.355 nan 8.190 nan 0.000 0.446 11 L N 0.487 121.749 121.223 0.066 0.000 1.990 11 L HA -0.139 4.201 4.340 0.000 0.000 0.213 11 L C 2.726 179.745 176.870 0.249 0.000 1.072 11 L CA 2.044 56.977 54.840 0.154 0.000 0.755 11 L CB -1.686 40.587 42.059 0.358 0.000 0.889 11 L HN 0.497 nan 8.230 nan 0.000 0.432 12 G N 0.717 109.636 108.800 0.199 0.000 2.759 12 G HA2 -0.339 3.621 3.960 0.000 0.000 0.224 12 G HA3 -0.339 3.621 3.960 0.000 0.000 0.224 12 G C 1.526 176.503 174.900 0.129 0.000 1.173 12 G CA 1.885 47.077 45.100 0.154 0.000 0.770 12 G HN 0.344 nan 8.290 nan 0.000 0.626 13 L N -0.225 121.037 121.223 0.064 0.000 2.162 13 L HA 0.038 4.379 4.340 0.000 0.000 0.205 13 L C 3.000 179.869 176.870 -0.002 0.000 1.086 13 L CA 0.117 54.978 54.840 0.034 0.000 0.778 13 L CB -0.626 41.441 42.059 0.014 0.000 0.928 13 L HN 0.128 nan 8.230 nan 0.000 0.446 14 V N 0.681 120.552 119.914 -0.071 0.000 2.222 14 V HA -0.362 3.759 4.120 0.000 0.000 0.252 14 V C 2.305 178.244 176.094 -0.258 0.000 1.060 14 V CA 2.402 64.573 62.300 -0.215 0.000 1.027 14 V CB -0.753 30.850 31.823 -0.365 0.000 0.644 14 V HN 0.177 nan 8.190 nan 0.000 0.448 15 F N 0.733 120.701 119.950 0.030 0.000 1.990 15 F HA -0.167 4.360 4.527 0.000 0.000 0.297 15 F C 2.602 178.423 175.800 0.036 0.000 1.199 15 F CA 1.653 59.675 58.000 0.036 0.000 1.184 15 F CB -1.722 37.292 39.000 0.024 0.000 0.956 15 F HN 0.135 nan 8.300 nan 0.000 0.503 16 A N -0.371 122.569 122.820 0.199 0.000 2.000 16 A HA -0.379 3.941 4.320 0.000 0.000 0.235 16 A C 2.028 179.659 177.584 0.078 0.000 1.669 16 A CA 3.203 55.301 52.037 0.102 0.000 0.728 16 A CB -1.835 17.203 19.000 0.063 0.000 0.836 16 A HN 0.570 nan 8.150 nan 0.000 0.534 17 T N -0.822 113.766 114.554 0.056 0.000 2.815 17 T HA 0.151 4.501 4.350 0.000 0.000 0.244 17 T C 1.772 176.504 174.700 0.053 0.000 1.040 17 T CA 0.686 62.807 62.100 0.034 0.000 1.176 17 T CB -0.462 68.404 68.868 -0.004 0.000 0.880 17 T HN 0.361 nan 8.240 nan 0.000 0.414 18 L N 0.851 122.099 121.223 0.042 0.000 2.184 18 L HA -0.336 4.004 4.340 0.000 0.000 0.236 18 L C 2.545 179.590 176.870 0.292 0.000 1.120 18 L CA 1.973 56.900 54.840 0.145 0.000 0.844 18 L CB -1.540 40.597 42.059 0.131 0.000 0.932 18 L HN 0.479 nan 8.230 nan 0.000 0.450 19 G N -0.973 107.966 108.800 0.232 0.000 2.942 19 G HA2 -0.218 3.742 3.960 0.000 0.000 0.199 19 G HA3 -0.218 3.742 3.960 0.000 0.000 0.199 19 G C 1.374 176.412 174.900 0.230 0.000 1.440 19 G CA 0.952 46.185 45.100 0.223 0.000 0.815 19 G HN 0.539 nan 8.290 nan 0.000 0.675 20 G N 0.049 108.937 108.800 0.146 0.000 2.626 20 G HA2 -0.245 3.715 3.960 0.000 0.000 0.224 20 G HA3 -0.245 3.715 3.960 0.000 0.000 0.224 20 G C 1.746 176.775 174.900 0.215 0.000 1.095 20 G CA 1.380 46.580 45.100 0.166 0.000 0.738 20 G HN 0.315 nan 8.290 nan 0.000 0.600 21 L N -0.130 121.169 121.223 0.128 0.000 1.955 21 L HA 0.058 4.398 4.340 0.000 0.000 0.213 21 L C 2.743 179.638 176.870 0.042 0.000 1.072 21 L CA 1.628 56.481 54.840 0.021 0.000 0.755 21 L CB -1.113 40.877 42.059 -0.115 0.000 0.888 21 L HN 0.302 nan 8.230 nan 0.000 0.432 22 F N -2.007 117.998 119.950 0.091 0.000 2.202 22 F HA -0.316 4.211 4.527 0.000 0.000 0.301 22 F C 2.478 178.360 175.800 0.137 0.000 1.082 22 F CA 1.686 59.742 58.000 0.094 0.000 1.313 22 F CB -1.012 38.030 39.000 0.070 0.000 1.024 22 F HN 0.173 nan 8.300 nan 0.000 0.495 23 Y N 0.958 121.388 120.300 0.216 0.000 2.193 23 Y HA -0.246 4.305 4.550 0.000 0.000 0.285 23 Y C 2.138 178.140 175.900 0.170 0.000 1.166 23 Y CA 1.263 59.440 58.100 0.128 0.000 1.181 23 Y CB -0.430 38.072 38.460 0.071 0.000 0.976 23 Y HN -0.017 nan 8.280 nan 0.000 0.520 24 A N -0.305 122.598 122.820 0.138 0.000 2.220 24 A HA 0.382 4.702 4.320 0.000 0.000 0.211 24 A C 2.212 179.816 177.584 0.033 0.000 1.176 24 A CA 0.621 52.642 52.037 -0.027 0.000 0.834 24 A CB -0.959 18.064 19.000 0.038 0.000 0.868 24 A HN 0.545 nan 8.150 nan 0.000 0.488 25 A N -0.777 122.102 122.820 0.099 0.000 1.902 25 A HA -0.121 4.199 4.320 0.000 0.000 0.217 25 A C 1.993 179.665 177.584 0.146 0.000 1.181 25 A CA 1.632 53.733 52.037 0.107 0.000 0.623 25 A CB -0.765 18.307 19.000 0.121 0.000 0.818 25 A HN 0.604 nan 8.150 nan 0.000 0.443 26 Y N -0.060 120.254 120.300 0.023 0.000 2.070 26 Y HA -0.264 4.286 4.550 0.000 0.000 0.279 26 Y C 2.589 178.479 175.900 -0.017 0.000 1.134 26 Y CA 2.422 60.527 58.100 0.010 0.000 1.113 26 Y CB -0.409 38.026 38.460 -0.041 0.000 0.981 26 Y HN 0.440 nan 8.280 nan 0.000 0.487 27 Q N -0.206 119.664 119.800 0.116 0.000 2.592 27 Q HA -0.267 4.073 4.340 0.000 0.000 0.219 27 Q C 1.534 177.523 176.000 -0.019 0.000 0.984 27 Q CA 1.607 57.388 55.803 -0.037 0.000 0.911 27 Q CB -0.008 28.482 28.738 -0.412 0.000 0.962 27 Q HN 0.651 nan 8.270 nan 0.000 0.532 28 Q N -1.824 117.978 119.800 0.003 0.000 2.237 28 Q HA -0.038 4.303 4.340 0.000 0.000 0.254 28 Q C 0.672 176.675 176.000 0.004 0.000 0.771 28 Q CA -0.181 55.619 55.803 -0.005 0.000 0.958 28 Q CB 0.291 29.030 28.738 0.003 0.000 1.202 28 Q HN 0.456 nan 8.270 nan 0.000 0.492 29 Y N 1.619 121.839 120.300 -0.133 0.000 2.821 29 Y HA -0.150 4.400 4.550 0.000 0.000 0.300 29 Y C 1.037 176.824 175.900 -0.189 0.000 1.162 29 Y CA 1.377 59.376 58.100 -0.167 0.000 1.424 29 Y CB 0.209 38.505 38.460 -0.275 0.000 0.972 29 Y HN -0.081 nan 8.280 nan 0.000 0.561 30 K N -0.231 120.069 120.400 -0.167 0.000 2.200 30 K HA 0.057 4.377 4.320 0.000 0.000 0.138 30 K C -0.439 176.108 176.600 -0.089 0.000 1.827 30 K CA 0.049 56.241 56.287 -0.159 0.000 1.007 30 K CB 0.122 32.530 32.500 -0.155 0.000 1.824 30 K HN 0.313 nan 8.250 nan 0.000 0.423 31 R N 1.552 122.009 120.500 -0.071 0.000 2.672 31 R HA 0.224 4.564 4.340 0.000 0.000 0.228 31 R C -2.794 173.476 176.300 -0.049 0.000 1.501 31 R CA -0.724 55.347 56.100 -0.048 0.000 1.514 31 R CB 0.552 30.841 30.300 -0.018 0.000 1.489 31 R HN -0.096 nan 8.270 nan 0.000 0.747 32 P HA 0.439 nan 4.420 nan 0.000 0.289 32 P C -0.194 177.079 177.300 -0.046 0.000 1.299 32 P CA -0.321 62.739 63.100 -0.066 0.000 0.766 32 P CB 0.710 32.347 31.700 -0.104 0.000 1.226 33 N N -2.003 116.673 118.700 -0.040 0.000 3.158 33 N HA -0.206 4.534 4.740 0.000 0.000 0.224 33 N C 0.706 176.202 175.510 -0.023 0.000 0.158 33 N CA 2.070 55.100 53.050 -0.033 0.000 3.883 33 N CB -1.613 36.850 38.487 -0.040 0.000 1.031 33 N HN 0.640 nan 8.380 nan 0.000 0.236 34 E N 0.403 120.590 120.200 -0.022 0.000 4.381 34 E HA -0.163 4.187 4.350 0.000 0.000 0.571 34 E C 1.348 177.940 176.600 -0.014 0.000 1.514 34 E CA 1.784 58.173 56.400 -0.018 0.000 3.796 34 E CB -0.199 29.492 29.700 -0.015 0.000 0.829 34 E HN 0.532 nan 8.360 nan 0.000 0.329 35 L N -3.552 117.665 121.223 -0.011 0.000 5.179 35 L HA -0.347 3.993 4.340 0.000 0.000 0.457 35 L C 1.070 177.934 176.870 -0.010 0.000 1.005 35 L CA 2.514 57.349 54.840 -0.009 0.000 0.835 35 L CB -2.072 39.983 42.059 -0.006 0.000 1.456 35 L HN 0.675 nan 8.230 nan 0.000 0.888 36 G N -3.413 105.380 108.800 -0.012 0.000 4.111 36 G HA2 0.542 4.503 3.960 0.000 0.000 0.216 36 G HA3 0.542 4.503 3.960 0.000 0.000 0.216 36 G C 1.196 176.087 174.900 -0.014 0.000 0.822 36 G CA 0.572 45.665 45.100 -0.012 0.000 0.845 36 G HN 1.942 nan 8.290 nan 0.000 0.533 37 G N 0.000 108.791 108.800 -0.015 0.000 5.446 37 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 37 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 37 G CA 0.000 45.091 45.100 -0.015 0.000 0.502 37 G HN 0.000 nan 8.290 nan 0.000 0.925