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 2k10_1_A DATA FIRST_RESID 1 DATA SEQUENCE GILSSFKGVA KGVAKDLAGK LLETLKcKIT Gc 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.978 3.960 0.029 0.000 0.244 1 G C 0.000 174.935 174.900 0.058 0.000 0.946 1 G CA 0.000 45.120 45.100 0.034 0.000 0.502 2 I N 1.326 121.927 120.570 0.051 0.000 2.270 2 I HA -0.222 4.044 4.170 0.160 0.000 0.239 2 I C 1.648 177.842 176.117 0.127 0.000 1.080 2 I CA 2.376 63.731 61.300 0.093 0.000 1.383 2 I CB 0.144 38.145 38.000 0.001 0.000 1.097 2 I HN 0.148 8.371 8.210 0.022 0.000 0.420 3 L N -2.089 119.155 121.223 0.034 0.000 2.089 3 L HA -0.276 4.092 4.340 0.048 0.000 0.213 3 L C 1.280 178.215 176.870 0.108 0.000 1.079 3 L CA 3.142 58.014 54.840 0.052 0.000 0.758 3 L CB -1.732 40.331 42.059 0.007 0.000 0.891 3 L HN -0.121 8.103 8.230 -0.010 0.000 0.433 4 S N -0.940 114.811 115.700 0.084 0.000 2.356 4 S HA -0.303 4.203 4.470 0.060 0.000 0.223 4 S C 2.196 176.852 174.600 0.092 0.000 1.032 4 S CA 2.821 61.064 58.200 0.072 0.000 1.005 4 S CB -0.936 62.292 63.200 0.048 0.000 0.867 4 S HN 0.067 8.406 8.310 0.067 0.011 0.449 5 S N 4.319 120.092 115.700 0.121 0.000 2.370 5 S HA -0.297 4.198 4.470 0.043 0.000 0.226 5 S C 2.210 176.865 174.600 0.092 0.000 1.033 5 S CA 3.046 61.305 58.200 0.097 0.000 1.011 5 S CB -0.290 62.980 63.200 0.116 0.000 0.852 5 S HN -0.776 7.610 8.310 0.128 0.000 0.457 6 F N 1.591 121.541 119.950 -0.000 0.000 2.039 6 F HA -0.367 4.160 4.527 -0.000 0.000 0.294 6 F C 1.796 177.596 175.800 -0.000 0.000 1.130 6 F CA 3.514 61.514 58.000 -0.000 0.000 1.189 6 F CB -0.061 38.939 39.000 -0.000 0.000 0.983 6 F HN 0.172 8.762 8.300 0.483 0.000 0.471 7 K N -1.123 119.391 120.400 0.190 0.000 2.160 7 K HA -0.331 4.050 4.320 0.101 0.000 0.206 7 K C 2.994 179.625 176.600 0.051 0.000 1.047 7 K CA 2.745 59.091 56.287 0.099 0.000 0.930 7 K CB -1.108 31.436 32.500 0.073 0.000 0.720 7 K HN 0.147 8.527 8.250 0.217 0.000 0.450 8 G N -1.094 107.730 108.800 0.040 0.000 2.421 8 G HA2 -0.163 3.804 3.960 0.012 0.000 0.216 8 G HA3 -0.163 3.801 3.960 0.008 0.000 0.216 8 G C 0.421 175.312 174.900 -0.015 0.000 1.171 8 G CA 1.667 46.773 45.100 0.011 0.000 0.775 8 G HN -0.159 8.160 8.290 0.061 0.007 0.543 9 V N 0.740 120.625 119.914 -0.048 0.000 2.490 9 V HA -0.149 3.934 4.120 -0.061 0.000 0.238 9 V C 1.368 177.408 176.094 -0.090 0.000 1.056 9 V CA 2.352 64.600 62.300 -0.086 0.000 1.075 9 V CB 0.583 32.319 31.823 -0.144 0.000 0.746 9 V HN -0.237 7.850 8.190 -0.051 0.072 0.479 10 A N -0.367 122.374 122.820 -0.131 0.000 1.986 10 A HA -0.314 3.934 4.320 -0.120 0.000 0.220 10 A C 1.618 179.198 177.584 -0.007 0.000 1.171 10 A CA 3.148 55.135 52.037 -0.084 0.000 0.640 10 A CB -0.976 18.012 19.000 -0.020 0.000 0.811 10 A HN 0.212 8.171 8.150 -0.193 0.076 0.451 11 K N -2.071 118.337 120.400 0.014 0.000 2.089 11 K HA -0.321 4.021 4.320 0.037 0.000 0.210 11 K C 2.000 178.605 176.600 0.009 0.000 1.048 11 K CA 2.518 58.818 56.287 0.022 0.000 0.926 11 K CB -0.436 32.077 32.500 0.022 0.000 0.714 11 K HN -0.557 7.686 8.250 0.016 0.016 0.448 12 G N -1.613 107.185 108.800 -0.004 0.000 3.820 12 G HA2 0.281 4.240 3.960 -0.001 0.000 0.293 12 G HA3 0.281 4.236 3.960 -0.008 0.000 0.293 12 G C -0.513 174.380 174.900 -0.012 0.000 1.152 12 G CA -0.701 44.395 45.100 -0.006 0.000 0.921 12 G HN -0.685 7.589 8.290 -0.012 0.008 0.544 13 V N 2.249 122.156 119.914 -0.013 0.000 2.453 13 V HA -0.341 3.763 4.120 -0.027 0.000 0.247 13 V C 0.810 176.899 176.094 -0.009 0.000 1.048 13 V CA 2.241 64.530 62.300 -0.019 0.000 1.049 13 V CB 0.344 32.152 31.823 -0.025 0.000 0.672 13 V HN 0.071 8.105 8.190 -0.007 0.152 0.457 14 A N -0.827 121.992 122.820 -0.001 0.000 1.896 14 A HA -0.396 3.926 4.320 0.003 0.000 0.220 14 A C 1.975 179.558 177.584 -0.002 0.000 1.206 14 A CA 3.342 55.380 52.037 0.001 0.000 0.647 14 A CB -0.773 18.229 19.000 0.005 0.000 0.828 14 A HN 0.492 8.643 8.150 0.003 0.000 0.455 15 K N -3.135 117.262 120.400 -0.003 0.000 2.099 15 K HA -0.091 4.227 4.320 -0.003 0.000 0.203 15 K C 2.134 178.730 176.600 -0.008 0.000 1.047 15 K CA 2.345 58.630 56.287 -0.005 0.000 0.963 15 K CB -0.050 32.447 32.500 -0.004 0.000 0.759 15 K HN -0.339 7.909 8.250 -0.003 0.000 0.451 16 D N 0.577 120.971 120.400 -0.011 0.000 2.219 16 D HA -0.189 4.444 4.640 -0.013 0.000 0.205 16 D C 1.609 177.899 176.300 -0.017 0.000 0.970 16 D CA 2.243 56.234 54.000 -0.015 0.000 0.851 16 D CB -0.092 40.696 40.800 -0.019 0.000 0.943 16 D HN -0.605 7.759 8.370 -0.011 0.000 0.488 17 L N -0.750 120.463 121.223 -0.017 0.000 1.990 17 L HA -0.422 3.904 4.340 -0.023 0.000 0.213 17 L C 1.268 178.130 176.870 -0.013 0.000 1.072 17 L CA 3.236 58.066 54.840 -0.017 0.000 0.755 17 L CB -0.377 41.674 42.059 -0.014 0.000 0.889 17 L HN 0.385 8.479 8.230 -0.016 0.127 0.432 18 A N -2.451 120.363 122.820 -0.009 0.000 1.908 18 A HA -0.331 3.985 4.320 -0.007 0.000 0.218 18 A C 2.186 179.765 177.584 -0.008 0.000 1.181 18 A CA 3.006 55.038 52.037 -0.007 0.000 0.627 18 A CB -1.200 17.797 19.000 -0.005 0.000 0.818 18 A HN -0.391 7.754 8.150 -0.008 0.000 0.445 19 G N -1.949 106.845 108.800 -0.009 0.000 2.505 19 G HA2 -0.451 3.504 3.960 -0.008 0.000 0.220 19 G HA3 -0.451 3.512 3.960 -0.011 -0.009 0.220 19 G C 1.166 176.060 174.900 -0.011 0.000 1.145 19 G CA 2.206 47.300 45.100 -0.010 0.000 0.761 19 G HN -0.279 7.932 8.290 -0.010 0.073 0.571 20 K N 1.319 121.711 120.400 -0.014 0.000 1.980 20 K HA -0.182 4.130 4.320 -0.014 0.000 0.208 20 K C 2.975 179.569 176.600 -0.011 0.000 1.043 20 K CA 2.395 58.673 56.287 -0.014 0.000 0.938 20 K CB -0.394 32.095 32.500 -0.019 0.000 0.724 20 K HN -0.398 7.733 8.250 -0.015 0.110 0.438 21 L N -1.656 119.560 121.223 -0.011 0.000 2.046 21 L HA -0.246 4.089 4.340 -0.009 0.000 0.208 21 L C 1.556 178.422 176.870 -0.007 0.000 1.077 21 L CA 2.783 57.618 54.840 -0.008 0.000 0.747 21 L CB 0.304 42.358 42.059 -0.007 0.000 0.896 21 L HN -0.377 7.846 8.230 -0.012 0.000 0.432 22 L N -5.363 115.856 121.223 -0.007 0.000 3.036 22 L HA 0.159 4.496 4.340 -0.005 0.000 0.237 22 L C -0.117 176.749 176.870 -0.006 0.000 1.319 22 L CA -1.182 53.655 54.840 -0.005 0.000 1.112 22 L CB -1.851 40.206 42.059 -0.004 0.000 1.480 22 L HN 0.154 8.269 8.230 -0.007 0.111 0.506 23 E N 2.179 122.375 120.200 -0.007 0.000 2.051 23 E HA -0.419 3.998 4.350 -0.007 -0.071 0.192 23 E C 1.651 178.248 176.600 -0.005 0.000 0.991 23 E CA 3.617 60.013 56.400 -0.007 0.000 0.799 23 E CB -0.034 29.662 29.700 -0.007 0.000 0.748 23 E HN -0.624 7.661 8.360 -0.007 0.071 0.449 24 T N -1.544 113.007 114.554 -0.005 0.000 2.760 24 T HA -0.243 4.105 4.350 -0.004 0.000 0.269 24 T C 1.022 175.720 174.700 -0.004 0.000 1.047 24 T CA 2.973 65.071 62.100 -0.004 0.000 1.139 24 T CB -0.115 68.751 68.868 -0.004 0.000 0.855 24 T HN 0.197 8.434 8.240 -0.005 0.000 0.471 25 L N -6.382 114.839 121.223 -0.004 0.000 2.678 25 L HA 0.321 4.659 4.340 -0.003 0.000 0.211 25 L C 1.213 178.081 176.870 -0.003 0.000 1.043 25 L CA 1.942 56.780 54.840 -0.003 0.000 0.881 25 L CB 0.204 42.261 42.059 -0.003 0.000 1.361 25 L HN -0.727 7.366 8.230 -0.004 0.135 0.484 26 K N 0.807 121.205 120.400 -0.004 0.000 1.985 26 K HA -0.296 4.022 4.320 -0.003 0.000 0.210 26 K C 2.234 178.832 176.600 -0.004 0.000 1.047 26 K CA 3.360 59.645 56.287 -0.004 0.000 0.932 26 K CB -0.782 31.715 32.500 -0.004 0.000 0.716 26 K HN 0.369 8.527 8.250 -0.004 0.090 0.439 27 c N -1.290 117.307 118.600 -0.005 0.000 2.403 27 c HA -0.247 4.321 4.570 -0.005 0.000 0.277 27 c C 2.807 176.894 174.090 -0.004 0.000 1.248 27 c CA 3.984 60.310 56.329 -0.005 0.000 1.762 27 c CB -1.822 40.684 42.510 -0.006 0.000 2.014 27 c HN -0.234 7.993 8.230 -0.005 0.000 0.486 28 K N -0.980 119.417 120.400 -0.004 0.000 2.057 28 K HA -0.258 4.060 4.320 -0.003 0.000 0.207 28 K C 1.242 177.841 176.600 -0.003 0.000 1.049 28 K CA 2.467 58.752 56.287 -0.003 0.000 0.931 28 K CB -0.494 32.004 32.500 -0.003 0.000 0.714 28 K HN -0.652 7.590 8.250 -0.004 0.006 0.440 29 I N -2.518 118.050 120.570 -0.003 0.000 2.130 29 I HA -0.355 3.814 4.170 -0.002 0.000 0.234 29 I C 1.852 177.967 176.117 -0.002 0.000 1.067 29 I CA 2.611 63.910 61.300 -0.002 0.000 1.339 29 I CB 0.253 38.252 38.000 -0.002 0.000 1.073 29 I HN -0.076 8.052 8.210 -0.003 0.081 0.405 30 T N -2.365 112.188 114.554 -0.003 0.000 2.867 30 T HA -0.185 4.164 4.350 -0.002 0.000 0.268 30 T C 0.889 175.588 174.700 -0.003 0.000 1.057 30 T CA 1.850 63.948 62.100 -0.003 0.000 1.136 30 T CB 0.628 69.495 68.868 -0.003 0.000 0.874 30 T HN 0.013 8.163 8.240 -0.003 0.089 0.466 31 G N 2.115 110.913 108.800 -0.003 0.000 2.799 31 G HA2 -0.267 3.760 3.960 -0.004 0.000 0.271 31 G HA3 -0.267 3.691 3.960 -0.003 0.000 0.271 31 G C -0.126 174.771 174.900 -0.004 0.000 1.067 31 G CA -0.138 44.960 45.100 -0.003 0.000 1.251 31 G HN -0.524 7.637 8.290 -0.003 0.128 0.560 32 c N 0.000 118.597 118.600 -0.005 0.000 0.000 32 c HA 0.000 4.567 4.570 -0.005 0.000 0.000 32 c CA 0.000 56.326 56.329 -0.006 0.000 0.000 32 c CB 0.000 42.506 42.510 -0.007 0.000 0.000 32 c HN 0.000 8.227 8.230 -0.005 0.000 0.000