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 2k0f_1_B DATA FIRST_RESID 1 DATA SEQUENCE RRKWQKTGHA VRAIGRLSS 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 4.437 4.340 0.162 0.000 0.208 1 R C 0.000 176.376 176.300 0.126 0.000 0.893 1 R CA 0.000 56.182 56.100 0.137 0.000 0.921 1 R CB 0.000 30.341 30.300 0.069 0.000 0.687 2 R N 0.686 121.226 120.500 0.068 0.000 2.120 2 R HA -0.172 4.183 4.340 0.025 0.000 0.234 2 R C 1.773 178.084 176.300 0.018 0.000 1.123 2 R CA 2.998 59.118 56.100 0.034 0.000 0.975 2 R CB -0.241 30.075 30.300 0.026 0.000 0.866 2 R HN 0.366 8.670 8.270 0.057 0.000 0.446 3 K N -2.040 118.358 120.400 -0.002 0.000 2.243 3 K HA -0.069 4.226 4.320 -0.042 0.000 0.201 3 K C 1.943 178.533 176.600 -0.016 0.000 1.051 3 K CA 1.815 58.068 56.287 -0.056 0.000 0.970 3 K CB -0.754 31.652 32.500 -0.156 0.000 0.755 3 K HN 0.180 8.423 8.250 -0.012 0.000 0.465 4 W N 0.571 121.835 121.300 -0.060 0.000 2.379 4 W HA -0.348 4.278 4.660 -0.057 0.000 0.307 4 W C 2.559 179.004 176.519 -0.123 0.000 1.200 4 W CA 2.317 59.619 57.345 -0.072 0.000 1.297 4 W CB -0.115 29.309 29.460 -0.060 0.000 1.140 4 W HN -0.607 7.736 8.180 0.273 0.000 0.507 5 Q N -2.633 117.211 119.800 0.074 0.000 2.124 5 Q HA -0.391 3.784 4.340 -0.275 0.000 0.202 5 Q C 2.245 178.021 176.000 -0.374 0.000 0.977 5 Q CA 3.084 58.748 55.803 -0.233 0.000 0.850 5 Q CB -0.834 27.717 28.738 -0.311 0.000 0.901 5 Q HN 0.422 8.755 8.270 0.104 0.000 0.429 6 K N -2.323 117.996 120.400 -0.135 0.000 2.097 6 K HA -0.196 4.129 4.320 0.008 0.000 0.206 6 K C 2.512 179.118 176.600 0.011 0.000 1.049 6 K CA 3.079 59.345 56.287 -0.035 0.000 0.933 6 K CB -0.777 31.729 32.500 0.010 0.000 0.717 6 K HN -0.726 7.489 8.250 -0.059 0.000 0.442 7 T N 2.240 116.801 114.554 0.011 0.000 2.857 7 T HA -0.240 4.135 4.350 0.041 0.000 0.266 7 T C 2.001 176.732 174.700 0.052 0.000 1.048 7 T CA 4.026 66.151 62.100 0.043 0.000 1.139 7 T CB -0.082 68.824 68.868 0.063 0.000 0.874 7 T HN -0.638 7.605 8.240 0.004 0.000 0.455 8 G N 0.377 109.184 108.800 0.010 0.000 2.396 8 G HA2 -0.129 3.866 3.960 0.058 0.000 0.214 8 G HA3 -0.129 3.814 3.960 -0.029 0.000 0.214 8 G C 1.028 175.979 174.900 0.086 0.000 1.166 8 G CA 1.457 46.570 45.100 0.021 0.000 0.793 8 G HN 0.231 8.330 8.290 -0.011 0.184 0.533 9 H N 1.744 120.839 119.070 0.042 0.000 2.457 9 H HA -0.308 4.261 4.556 0.023 0.000 0.297 9 H C 1.362 176.706 175.328 0.027 0.000 1.092 9 H CA 1.785 57.851 56.048 0.029 0.000 1.309 9 H CB -0.139 29.639 29.762 0.027 0.000 1.382 9 H HN 0.198 8.406 8.280 -0.121 0.000 0.535 10 A N -1.422 121.490 122.820 0.154 0.000 1.840 10 A HA -0.138 4.235 4.320 0.089 0.000 0.214 10 A C 1.205 178.830 177.584 0.069 0.000 1.198 10 A CA 2.413 54.505 52.037 0.091 0.000 0.608 10 A CB 0.028 19.068 19.000 0.066 0.000 0.839 10 A HN -0.575 7.539 8.150 0.132 0.115 0.443 11 V N -1.837 118.117 119.914 0.066 0.000 2.719 11 V HA -0.407 3.740 4.120 0.045 0.000 0.252 11 V C 1.975 178.098 176.094 0.048 0.000 1.065 11 V CA 2.652 64.984 62.300 0.053 0.000 1.086 11 V CB 0.015 31.870 31.823 0.053 0.000 0.700 11 V HN 0.087 8.220 8.190 0.074 0.102 0.467 12 R N -0.891 119.643 120.500 0.057 0.000 2.096 12 R HA -0.318 4.045 4.340 0.038 0.000 0.235 12 R C 1.690 178.013 176.300 0.039 0.000 1.127 12 R CA 3.657 59.786 56.100 0.048 0.000 0.968 12 R CB -0.488 29.848 30.300 0.060 0.000 0.861 12 R HN -0.439 7.832 8.270 0.072 0.043 0.440 13 A N -0.396 122.450 122.820 0.043 0.000 1.968 13 A HA -0.131 4.204 4.320 0.025 0.000 0.217 13 A C 2.212 179.811 177.584 0.026 0.000 1.169 13 A CA 2.617 54.673 52.037 0.032 0.000 0.638 13 A CB -0.914 18.108 19.000 0.036 0.000 0.812 13 A HN -0.514 7.655 8.150 0.056 0.014 0.446 14 I N -1.816 118.771 120.570 0.028 0.000 2.179 14 I HA -0.491 3.690 4.170 0.019 0.000 0.242 14 I C 2.105 178.234 176.117 0.020 0.000 1.088 14 I CA 3.817 65.131 61.300 0.023 0.000 1.357 14 I CB -0.241 37.773 38.000 0.024 0.000 1.051 14 I HN -0.520 7.592 8.210 0.035 0.120 0.409 15 G N -0.918 107.895 108.800 0.022 0.000 2.433 15 G HA2 -0.312 3.658 3.960 0.017 0.000 0.216 15 G HA3 -0.312 3.659 3.960 0.019 0.000 0.216 15 G C 0.739 175.647 174.900 0.015 0.000 1.186 15 G CA 2.076 47.187 45.100 0.018 0.000 0.779 15 G HN -0.251 7.960 8.290 0.026 0.094 0.543 16 R N 0.046 120.555 120.500 0.015 0.000 2.092 16 R HA -0.201 4.145 4.340 0.010 0.000 0.231 16 R C 1.867 178.173 176.300 0.009 0.000 1.119 16 R CA 2.490 58.597 56.100 0.012 0.000 0.970 16 R CB -0.500 29.808 30.300 0.012 0.000 0.864 16 R HN 0.116 8.397 8.270 0.019 0.000 0.440 17 L N -1.395 119.834 121.223 0.010 0.000 2.395 17 L HA -0.028 4.317 4.340 0.007 0.000 0.218 17 L C 1.097 177.971 176.870 0.008 0.000 1.130 17 L CA 1.192 56.038 54.840 0.008 0.000 0.826 17 L CB -0.029 42.035 42.059 0.009 0.000 0.941 17 L HN -0.383 7.854 8.230 0.012 0.000 0.451 18 S N -1.173 114.532 115.700 0.009 0.000 2.355 18 S HA -0.063 4.411 4.470 0.007 0.000 0.216 18 S C 0.504 175.108 174.600 0.007 0.000 1.037 18 S CA 1.723 59.928 58.200 0.008 0.000 0.955 18 S CB 0.749 63.955 63.200 0.010 0.000 0.877 18 S HN -0.536 7.637 8.310 0.011 0.144 0.488 19 S N 0.000 115.705 115.700 0.008 0.000 2.498 19 S HA 0.000 4.474 4.470 0.006 0.000 0.327 19 S CA 0.000 58.204 58.200 0.007 0.000 1.107 19 S CB 0.000 63.204 63.200 0.007 0.000 0.593 19 S HN 0.000 8.315 8.310 0.009 0.000 0.517