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 1q90_1_R DATA FIRST_RESID 33 DATA SEQUENCE SSEVPDMNKR NIMNLILAGG AGLPITTLAL GYGAFFVPP 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 33 S HA 0.000 nan 4.470 nan 0.000 0.327 33 S C 0.000 174.600 174.600 -0.001 0.000 1.055 33 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 33 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 34 S N 0.179 115.878 115.700 -0.001 0.000 3.132 34 S HA 0.806 5.276 4.470 -0.000 0.000 0.322 34 S C -1.047 173.552 174.600 -0.001 0.000 1.124 34 S CA -0.656 57.544 58.200 -0.001 0.000 0.906 34 S CB 1.039 64.239 63.200 -0.001 0.000 1.349 34 S HN 0.707 nan 8.310 nan 0.000 0.686 35 E N 0.250 120.450 120.200 -0.001 0.000 2.277 35 E HA 0.537 4.887 4.350 -0.000 0.000 0.274 35 E C -1.320 175.279 176.600 -0.001 0.000 1.022 35 E CA -0.649 55.751 56.400 -0.001 0.000 0.853 35 E CB 1.364 31.064 29.700 -0.000 0.000 1.086 35 E HN 0.493 nan 8.360 nan 0.000 0.397 36 V N 6.666 126.580 119.914 -0.001 0.000 2.385 36 V HA 0.273 4.393 4.120 -0.000 0.000 0.269 36 V C -2.002 174.091 176.094 -0.001 0.000 1.043 36 V CA -1.769 60.531 62.300 -0.001 0.000 0.906 36 V CB 0.874 32.696 31.823 -0.001 0.000 0.995 36 V HN 0.807 nan 8.190 nan 0.000 0.467 37 P HA -0.043 nan 4.420 nan 0.000 0.255 37 P C -0.174 177.125 177.300 -0.001 0.000 1.161 37 P CA 0.333 63.432 63.100 -0.001 0.000 0.768 37 P CB 0.142 31.841 31.700 -0.001 0.000 0.746 38 D N 3.817 124.217 120.400 -0.001 0.000 2.362 38 D HA -0.020 4.620 4.640 -0.000 0.000 0.242 38 D C 1.215 177.515 176.300 -0.001 0.000 1.132 38 D CA -0.411 53.589 54.000 -0.001 0.000 0.907 38 D CB 0.681 41.480 40.800 -0.001 0.000 1.195 38 D HN 0.125 nan 8.370 nan 0.000 0.429 39 M N 3.194 122.794 119.600 -0.001 0.000 2.270 39 M HA -0.357 4.123 4.480 -0.000 0.000 0.254 39 M C 1.651 177.950 176.300 -0.001 0.000 1.072 39 M CA 2.493 57.793 55.300 -0.001 0.000 1.077 39 M CB -1.264 31.336 32.600 -0.001 0.000 1.288 39 M HN 0.699 nan 8.290 nan 0.000 0.424 40 N N -0.286 118.414 118.700 -0.001 0.000 2.036 40 N HA -0.195 4.545 4.740 -0.000 0.000 0.195 40 N C 1.391 176.901 175.510 -0.001 0.000 1.037 40 N CA 2.194 55.244 53.050 -0.001 0.000 0.855 40 N CB -0.229 38.257 38.487 -0.000 0.000 1.033 40 N HN 0.507 nan 8.380 nan 0.000 0.423 41 K N -0.236 120.164 120.400 -0.001 0.000 2.360 41 K HA -0.077 4.243 4.320 -0.000 0.000 0.201 41 K C 1.915 178.515 176.600 -0.001 0.000 1.046 41 K CA 0.782 57.068 56.287 -0.001 0.000 0.940 41 K CB -0.009 32.491 32.500 -0.001 0.000 0.748 41 K HN 0.339 nan 8.250 nan 0.000 0.465 42 R N 0.182 120.682 120.500 -0.001 0.000 2.112 42 R HA 0.052 4.392 4.340 -0.000 0.000 0.216 42 R C 1.787 178.087 176.300 -0.001 0.000 1.080 42 R CA 0.560 56.659 56.100 -0.001 0.000 0.996 42 R CB -0.093 30.206 30.300 -0.001 0.000 0.902 42 R HN 0.201 nan 8.270 nan 0.000 0.449 43 N N 1.075 119.775 118.700 -0.001 0.000 2.244 43 N HA -0.098 4.642 4.740 -0.000 0.000 0.183 43 N C 1.804 177.314 175.510 -0.001 0.000 1.016 43 N CA 0.955 54.005 53.050 -0.001 0.000 0.866 43 N CB 0.005 38.492 38.487 -0.001 0.000 0.980 43 N HN 0.112 nan 8.380 nan 0.000 0.430 44 I N 1.463 122.032 120.570 -0.001 0.000 2.127 44 I HA -0.211 3.959 4.170 -0.000 0.000 0.241 44 I C 2.411 178.527 176.117 -0.000 0.000 1.075 44 I CA 1.035 62.335 61.300 -0.000 0.000 1.334 44 I CB -0.993 37.007 38.000 -0.000 0.000 1.040 44 I HN 0.125 nan 8.210 nan 0.000 0.405 45 M N 0.704 120.304 119.600 -0.001 0.000 2.073 45 M HA -0.241 4.239 4.480 -0.000 0.000 0.258 45 M C 2.074 178.374 176.300 -0.001 0.000 1.070 45 M CA 1.713 57.013 55.300 -0.001 0.000 1.103 45 M CB -1.298 31.301 32.600 -0.001 0.000 1.321 45 M HN 0.332 nan 8.290 nan 0.000 0.405 46 N N 0.597 119.296 118.700 -0.001 0.000 2.091 46 N HA -0.184 4.556 4.740 -0.000 0.000 0.193 46 N C 1.848 177.357 175.510 -0.001 0.000 1.021 46 N CA 1.353 54.402 53.050 -0.002 0.000 0.862 46 N CB -0.588 37.898 38.487 -0.002 0.000 1.018 46 N HN 0.419 nan 8.380 nan 0.000 0.429 47 L N 0.750 121.972 121.223 -0.001 0.000 2.027 47 L HA -0.096 4.244 4.340 -0.000 0.000 0.206 47 L C 2.331 179.201 176.870 -0.000 0.000 1.074 47 L CA 0.864 55.703 54.840 -0.000 0.000 0.745 47 L CB -0.429 41.630 42.059 -0.000 0.000 0.898 47 L HN 0.095 nan 8.230 nan 0.000 0.433 48 I N -0.352 120.218 120.570 -0.000 0.000 2.127 48 I HA -0.345 3.825 4.170 -0.000 0.000 0.241 48 I C 2.548 178.665 176.117 -0.000 0.000 1.075 48 I CA 1.160 62.460 61.300 0.000 0.000 1.334 48 I CB -0.327 37.673 38.000 0.000 0.000 1.040 48 I HN 0.222 nan 8.210 nan 0.000 0.405 49 L N 1.226 122.449 121.223 -0.001 0.000 2.043 49 L HA -0.220 4.120 4.340 -0.000 0.000 0.212 49 L C 2.520 179.389 176.870 -0.001 0.000 1.075 49 L CA 2.202 57.041 54.840 -0.001 0.000 0.752 49 L CB -0.965 41.093 42.059 -0.002 0.000 0.891 49 L HN 0.235 nan 8.230 nan 0.000 0.432 50 A N -0.460 122.360 122.820 -0.001 0.000 1.841 50 A HA -0.101 4.219 4.320 -0.000 0.000 0.216 50 A C 2.406 179.990 177.584 -0.000 0.000 1.199 50 A CA 1.867 53.903 52.037 -0.001 0.000 0.621 50 A CB -1.734 17.265 19.000 -0.001 0.000 0.835 50 A HN 0.521 nan 8.150 nan 0.000 0.445 51 G N -0.830 107.970 108.800 0.000 0.000 2.505 51 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.220 51 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.220 51 G C 1.538 176.439 174.900 0.002 0.000 1.145 51 G CA 1.557 46.658 45.100 0.001 0.000 0.761 51 G HN 0.812 nan 8.290 nan 0.000 0.571 52 G N 1.174 109.975 108.800 0.001 0.000 2.511 52 G HA2 0.009 3.969 3.960 -0.000 0.000 0.216 52 G HA3 0.009 3.969 3.960 -0.000 0.000 0.216 52 G C 2.105 177.005 174.900 0.001 0.000 1.218 52 G CA 1.750 46.851 45.100 0.001 0.000 0.788 52 G HN 0.754 nan 8.290 nan 0.000 0.560 53 A N 0.735 123.554 122.820 -0.001 0.000 2.084 53 A HA 0.088 4.408 4.320 -0.000 0.000 0.221 53 A C 2.614 180.197 177.584 -0.001 0.000 1.161 53 A CA 2.125 54.161 52.037 -0.002 0.000 0.653 53 A CB -0.953 18.045 19.000 -0.004 0.000 0.802 53 A HN 0.634 nan 8.150 nan 0.000 0.457 54 G N -0.201 108.600 108.800 0.001 0.000 2.432 54 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.219 54 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.219 54 G C 1.479 176.382 174.900 0.005 0.000 1.135 54 G CA 0.974 46.076 45.100 0.003 0.000 0.767 54 G HN 0.465 nan 8.290 nan 0.000 0.550 55 L N 1.243 122.469 121.223 0.005 0.000 1.943 55 L HA -0.070 4.270 4.340 -0.000 0.000 0.215 55 L C 0.595 177.470 176.870 0.009 0.000 1.074 55 L CA 1.770 56.614 54.840 0.008 0.000 0.759 55 L CB -1.365 40.698 42.059 0.006 0.000 0.888 55 L HN 0.172 nan 8.230 nan 0.000 0.433 56 P HA -0.193 nan 4.420 nan 0.000 0.216 56 P C 1.865 179.167 177.300 0.005 0.000 1.150 56 P CA 1.792 64.895 63.100 0.005 0.000 0.837 56 P CB -0.006 31.694 31.700 0.001 0.000 0.786 57 I N -0.282 120.289 120.570 0.001 0.000 2.286 57 I HA -0.178 3.992 4.170 -0.000 0.000 0.248 57 I C 2.291 178.413 176.117 0.008 0.000 1.115 57 I CA 1.651 62.950 61.300 -0.002 0.000 1.392 57 I CB -0.923 37.074 38.000 -0.006 0.000 1.065 57 I HN 0.003 nan 8.210 nan 0.000 0.418 58 T N -0.171 114.391 114.554 0.013 0.000 2.857 58 T HA -0.125 4.225 4.350 -0.000 0.000 0.266 58 T C 1.879 176.599 174.700 0.033 0.000 1.048 58 T CA 1.749 63.862 62.100 0.022 0.000 1.139 58 T CB -0.247 68.632 68.868 0.020 0.000 0.874 58 T HN 0.350 nan 8.240 nan 0.000 0.455 59 T N 2.725 117.296 114.554 0.029 0.000 2.622 59 T HA -0.013 4.337 4.350 -0.000 0.000 0.266 59 T C 1.999 176.729 174.700 0.051 0.000 1.047 59 T CA 1.039 63.161 62.100 0.037 0.000 1.159 59 T CB -0.625 68.260 68.868 0.028 0.000 0.863 59 T HN 0.212 nan 8.240 nan 0.000 0.422 60 L N 0.863 122.110 121.223 0.039 0.000 1.990 60 L HA -0.224 4.116 4.340 -0.000 0.000 0.213 60 L C 3.073 179.994 176.870 0.086 0.000 1.072 60 L CA 1.587 56.455 54.840 0.046 0.000 0.755 60 L CB -0.889 41.172 42.059 0.003 0.000 0.889 60 L HN 0.276 nan 8.230 nan 0.000 0.432 61 A N 0.215 123.073 122.820 0.065 0.000 1.869 61 A HA -0.261 4.059 4.320 -0.000 0.000 0.218 61 A C 2.246 179.921 177.584 0.153 0.000 1.203 61 A CA 2.176 54.272 52.037 0.098 0.000 0.638 61 A CB -1.057 17.978 19.000 0.059 0.000 0.831 61 A HN 0.395 nan 8.150 nan 0.000 0.450 62 L N -0.922 120.367 121.223 0.110 0.000 2.042 62 L HA -0.158 4.182 4.340 -0.000 0.000 0.210 62 L C 2.874 179.825 176.870 0.135 0.000 1.076 62 L CA 1.177 56.083 54.840 0.109 0.000 0.749 62 L CB -0.959 41.144 42.059 0.074 0.000 0.893 62 L HN 0.549 nan 8.230 nan 0.000 0.432 63 G N -1.087 107.796 108.800 0.138 0.000 2.433 63 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.216 63 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.216 63 G C 1.450 176.476 174.900 0.211 0.000 1.186 63 G CA 0.816 46.005 45.100 0.147 0.000 0.779 63 G HN 0.275 nan 8.290 nan 0.000 0.543 64 Y N 2.029 122.392 120.300 0.105 0.000 2.069 64 Y HA -0.176 4.374 4.550 -0.000 0.000 0.278 64 Y C 2.849 178.934 175.900 0.308 0.000 1.175 64 Y CA 1.874 60.061 58.100 0.145 0.000 1.134 64 Y CB -0.690 37.833 38.460 0.104 0.000 0.965 64 Y HN 0.137 nan 8.280 nan 0.000 0.498 65 G N -0.613 108.367 108.800 0.300 0.000 2.459 65 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.217 65 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.217 65 G C 1.901 176.953 174.900 0.252 0.000 1.183 65 G CA 1.404 46.654 45.100 0.250 0.000 0.776 65 G HN 0.652 nan 8.290 nan 0.000 0.552 66 A N 0.624 123.552 122.820 0.180 0.000 1.940 66 A HA -0.166 4.154 4.320 -0.000 0.000 0.221 66 A C 2.194 179.848 177.584 0.116 0.000 1.190 66 A CA 1.983 54.097 52.037 0.127 0.000 0.647 66 A CB -0.766 18.295 19.000 0.101 0.000 0.821 66 A HN 0.556 nan 8.150 nan 0.000 0.457 67 F N -0.530 119.381 119.950 -0.064 0.000 2.115 67 F HA -0.242 4.285 4.527 -0.000 0.000 0.300 67 F C 1.818 177.433 175.800 -0.309 0.000 1.092 67 F CA 2.109 59.972 58.000 -0.229 0.000 1.245 67 F CB -0.294 38.461 39.000 -0.409 0.000 0.995 67 F HN 0.224 nan 8.300 nan 0.000 0.481 68 F N 0.104 120.109 119.950 0.093 0.000 2.407 68 F HA 0.003 4.530 4.527 0.000 0.000 0.299 68 F C 0.902 176.663 175.800 -0.065 0.000 1.097 68 F CA 0.251 58.256 58.000 0.007 0.000 1.422 68 F CB -0.740 38.273 39.000 0.023 0.000 1.067 68 F HN -0.371 nan 8.300 nan 0.000 0.539 69 V N 3.983 123.955 119.914 0.096 0.000 2.421 69 V HA 0.045 4.165 4.120 -0.000 0.000 0.271 69 V C -1.656 174.410 176.094 -0.047 0.000 1.031 69 V CA -1.829 60.491 62.300 0.034 0.000 1.032 69 V CB -0.630 31.211 31.823 0.030 0.000 1.009 69 V HN -0.050 nan 8.190 nan 0.000 0.477 70 P HA 0.122 nan 4.420 nan 0.000 0.266 70 P C -2.192 175.058 177.300 -0.082 0.000 1.186 70 P CA -0.608 62.442 63.100 -0.084 0.000 0.767 70 P CB -0.124 31.546 31.700 -0.049 0.000 0.820 71 P HA 0.000 nan 4.420 nan 0.000 0.216 71 P CA 0.000 63.049 63.100 -0.085 0.000 0.800 71 P CB 0.000 31.642 31.700 -0.097 0.000 0.726