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 1k0p_1_A DATA FIRST_RESID 1 DATA SEQUENCE ICEEPTCRNR TRHLPLQFSR TGPLCPACMK A 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 I HA 0.000 4.173 4.170 0.005 0.000 0.288 1 I C 0.000 176.121 176.117 0.007 0.000 1.063 1 I CA 0.000 61.304 61.300 0.006 0.000 1.566 1 I CB 0.000 38.004 38.000 0.007 0.000 1.214 2 C N 2.671 121.975 119.300 0.007 0.000 2.252 2 C HA 0.010 4.474 4.460 0.007 0.000 0.342 2 C C -0.654 174.337 174.990 0.002 0.000 1.110 2 C CA 0.642 59.663 59.018 0.006 0.000 1.581 2 C CB -0.540 27.205 27.740 0.008 0.000 2.087 2 C HN -0.018 8.126 8.230 0.008 0.090 0.500 3 E N 5.591 125.791 120.200 -0.000 0.000 2.283 3 E HA 0.091 4.440 4.350 -0.002 0.000 0.267 3 E C 0.089 176.684 176.600 -0.007 0.000 1.045 3 E CA -0.926 55.472 56.400 -0.003 0.000 0.884 3 E CB 2.173 31.871 29.700 -0.003 0.000 1.106 3 E HN -0.062 8.299 8.360 0.001 0.000 0.408 4 E N 0.709 120.904 120.200 -0.008 0.000 2.478 4 E HA 0.092 4.434 4.350 -0.013 0.000 0.194 4 E C -0.910 175.680 176.600 -0.017 0.000 1.045 4 E CA 1.390 57.783 56.400 -0.012 0.000 0.868 4 E CB -1.201 28.494 29.700 -0.008 0.000 0.885 4 E HN 0.390 8.747 8.360 -0.006 0.000 0.505 5 P HA 0.122 4.525 4.420 -0.029 0.000 0.253 5 P C -0.752 176.527 177.300 -0.035 0.000 1.260 5 P CA 0.654 63.739 63.100 -0.025 0.000 0.800 5 P CB 0.084 31.773 31.700 -0.019 0.000 1.162 6 T N 1.405 115.940 114.554 -0.032 0.000 2.988 6 T HA 0.069 4.389 4.350 -0.050 0.000 0.240 6 T C 1.993 176.662 174.700 -0.052 0.000 1.014 6 T CA 2.217 64.294 62.100 -0.038 0.000 1.155 6 T CB 0.411 69.269 68.868 -0.016 0.000 0.872 6 T HN -0.215 7.871 8.240 -0.026 0.137 0.440 7 C N 1.169 120.450 119.300 -0.032 0.000 2.396 7 C HA -0.462 3.981 4.460 -0.029 0.000 0.277 7 C C 1.129 176.094 174.990 -0.042 0.000 1.231 7 C CA 4.051 63.052 59.018 -0.029 0.000 1.775 7 C CB -0.739 26.994 27.740 -0.011 0.000 2.036 7 C HN -0.382 7.837 8.230 -0.018 0.000 0.484 8 R N -0.158 120.315 120.500 -0.045 0.000 2.083 8 R HA -0.414 3.901 4.340 -0.042 0.000 0.237 8 R C 1.954 178.199 176.300 -0.090 0.000 1.137 8 R CA 3.502 59.571 56.100 -0.052 0.000 0.951 8 R CB -0.507 29.770 30.300 -0.038 0.000 0.851 8 R HN -0.373 7.778 8.270 -0.045 0.093 0.434 9 N N -0.970 117.653 118.700 -0.128 0.000 2.091 9 N HA -0.314 4.271 4.740 -0.258 0.000 0.193 9 N C 2.433 177.691 175.510 -0.419 0.000 1.021 9 N CA 3.358 56.256 53.050 -0.253 0.000 0.862 9 N CB -0.848 37.515 38.487 -0.207 0.000 1.018 9 N HN 0.404 8.657 8.380 -0.096 0.070 0.429 10 R N -3.506 116.861 120.500 -0.220 0.000 2.200 10 R HA -0.001 4.401 4.340 -0.026 -0.077 0.208 10 R C 1.471 177.778 176.300 0.012 0.000 1.033 10 R CA 1.941 58.009 56.100 -0.055 0.000 1.000 10 R CB 0.049 30.373 30.300 0.041 0.000 0.906 10 R HN -0.381 7.606 8.270 -0.136 0.201 0.462 11 T N 0.942 115.482 114.554 -0.024 0.000 2.746 11 T HA -0.288 4.036 4.350 0.011 0.033 0.267 11 T C 0.995 175.693 174.700 -0.003 0.000 1.039 11 T CA 3.428 65.523 62.100 -0.008 0.000 1.142 11 T CB -0.138 68.719 68.868 -0.018 0.000 0.866 11 T HN -0.627 7.437 8.240 -0.071 0.133 0.444 12 R N 0.354 120.828 120.500 -0.045 0.000 2.082 12 R HA -0.274 4.056 4.340 -0.016 0.000 0.234 12 R C 1.347 177.679 176.300 0.052 0.000 1.136 12 R CA 2.124 58.193 56.100 -0.051 0.000 0.935 12 R CB -0.682 29.528 30.300 -0.150 0.000 0.842 12 R HN -0.530 7.688 8.270 -0.080 0.004 0.430 13 H N -2.442 116.631 119.070 0.006 0.000 2.460 13 H HA -0.186 4.472 4.556 0.009 -0.097 0.297 13 H C 1.034 176.371 175.328 0.014 0.000 1.103 13 H CA 1.115 57.166 56.048 0.005 0.000 1.292 13 H CB -0.626 29.134 29.762 -0.003 0.000 1.376 13 H HN -0.128 7.845 8.280 -0.332 0.108 0.531 14 L N -1.106 120.183 121.223 0.109 0.000 1.971 14 L HA -0.181 4.211 4.340 0.086 0.000 0.215 14 L C -1.163 175.751 176.870 0.074 0.000 1.072 14 L CA 3.537 58.422 54.840 0.075 0.000 0.758 14 L CB -1.185 40.901 42.059 0.045 0.000 0.889 14 L HN -0.141 8.040 8.230 0.087 0.102 0.433 15 P HA -0.116 4.340 4.420 0.061 0.000 0.234 15 P C 0.763 178.113 177.300 0.083 0.000 1.162 15 P CA 0.961 64.102 63.100 0.068 0.000 0.759 15 P CB -0.502 31.232 31.700 0.056 0.000 0.813 16 L N -2.063 119.224 121.223 0.106 0.000 2.873 16 L HA -0.008 4.373 4.340 0.068 0.000 0.252 16 L C -1.080 175.848 176.870 0.097 0.000 1.266 16 L CA -1.022 53.866 54.840 0.081 0.000 1.111 16 L CB -1.432 40.654 42.059 0.044 0.000 1.440 16 L HN -0.246 7.848 8.230 0.113 0.204 0.427 17 Q N -0.325 119.541 119.800 0.111 0.000 2.664 17 Q HA -0.080 4.392 4.340 0.145 -0.045 0.223 17 Q C -0.041 176.071 176.000 0.186 0.000 1.298 17 Q CA -0.673 55.208 55.803 0.130 0.000 0.965 17 Q CB -1.479 27.308 28.738 0.081 0.000 1.510 17 Q HN -0.668 7.546 8.270 0.092 0.112 0.567 18 F N 5.075 125.029 119.950 0.006 0.000 2.307 18 F HA -0.210 4.319 4.527 0.003 0.000 0.301 18 F C -0.094 175.710 175.800 0.006 0.000 1.076 18 F CA 1.800 59.802 58.000 0.004 0.000 1.383 18 F CB 0.314 39.315 39.000 0.002 0.000 1.055 18 F HN -0.259 8.262 8.300 0.367 0.000 0.526 19 S N -1.634 114.165 115.700 0.165 0.000 2.552 19 S HA 0.099 4.614 4.470 0.075 0.000 0.314 19 S C -1.452 173.187 174.600 0.065 0.000 1.099 19 S CA -0.934 57.325 58.200 0.099 0.000 1.070 19 S CB 1.483 64.748 63.200 0.108 0.000 0.998 19 S HN -0.412 7.997 8.310 0.223 0.035 0.474 20 R N 6.292 126.816 120.500 0.039 0.000 3.956 20 R HA 0.096 4.457 4.340 0.034 0.000 0.237 20 R C -0.177 176.139 176.300 0.026 0.000 1.552 20 R CA -1.027 55.090 56.100 0.029 0.000 1.529 20 R CB -1.669 28.642 30.300 0.018 0.000 1.376 20 R HN 0.404 8.694 8.270 0.034 0.000 0.733 21 T N -3.824 110.750 114.554 0.032 0.000 4.308 21 T HA -0.257 4.195 4.350 0.031 -0.083 0.338 21 T C -0.708 174.012 174.700 0.033 0.000 0.756 21 T CA 0.285 62.403 62.100 0.029 0.000 1.963 21 T CB -0.773 68.107 68.868 0.020 0.000 1.887 21 T HN 0.182 8.443 8.240 0.035 0.000 0.916 22 G N -2.043 106.785 108.800 0.047 0.000 3.690 22 G HA2 0.144 4.130 3.960 0.044 0.000 0.283 22 G HA3 0.144 4.144 3.960 0.066 0.000 0.283 22 G C -1.918 173.022 174.900 0.066 0.000 1.057 22 G CA -0.620 44.513 45.100 0.056 0.000 0.821 22 G HN -0.108 8.120 8.290 0.051 0.093 0.526 23 P HA 0.286 4.745 4.420 0.039 -0.015 0.300 23 P C -2.349 174.976 177.300 0.042 0.000 1.495 23 P CA -1.167 61.958 63.100 0.042 0.000 1.139 23 P CB 2.401 34.121 31.700 0.032 0.000 1.029 24 L N 0.924 122.171 121.223 0.041 0.000 2.464 24 L HA 0.296 4.657 4.340 0.036 0.000 0.266 24 L C -0.733 176.154 176.870 0.028 0.000 0.965 24 L CA 0.034 54.898 54.840 0.041 0.000 0.833 24 L CB 3.193 45.288 42.059 0.060 0.000 1.296 24 L HN -0.302 7.955 8.230 0.045 0.000 0.405 25 C N 0.993 120.304 119.300 0.017 0.000 2.906 25 C HA 0.456 4.928 4.460 0.020 0.000 0.274 25 C C -0.728 174.267 174.990 0.008 0.000 1.257 25 C CA -2.240 56.787 59.018 0.014 0.000 1.695 25 C CB 0.340 28.086 27.740 0.010 0.000 1.958 25 C HN 0.830 9.061 8.230 0.017 0.009 0.619 26 P HA 0.052 4.476 4.420 0.007 0.000 0.255 26 P C -1.157 176.150 177.300 0.011 0.000 1.357 26 P CA 0.016 63.120 63.100 0.007 0.000 0.839 26 P CB -0.600 31.102 31.700 0.004 0.000 1.356 27 A N -2.074 120.755 122.820 0.015 0.000 2.238 27 A HA -0.082 4.247 4.320 0.016 0.000 0.208 27 A C -0.191 177.404 177.584 0.018 0.000 1.177 27 A CA 0.025 52.073 52.037 0.019 0.000 0.804 27 A CB -0.982 18.033 19.000 0.025 0.000 0.823 27 A HN 0.008 8.062 8.150 0.017 0.106 0.482 28 C N -0.377 118.933 119.300 0.016 0.000 2.566 28 C HA -0.136 4.336 4.460 0.020 0.000 0.393 28 C C 0.254 175.252 174.990 0.013 0.000 1.309 28 C CA 0.142 59.169 59.018 0.016 0.000 1.801 28 C CB 0.381 28.130 27.740 0.015 0.000 2.493 28 C HN -0.754 7.273 8.230 0.014 0.212 0.575 29 M N 8.188 127.796 119.600 0.014 0.000 3.590 29 M HA 0.066 4.551 4.480 0.010 0.000 0.214 29 M C -1.285 175.020 176.300 0.010 0.000 1.306 29 M CA -0.164 55.143 55.300 0.011 0.000 1.479 29 M CB -0.785 31.822 32.600 0.012 0.000 1.083 29 M HN 0.313 8.613 8.290 0.017 0.000 0.617 30 K N 1.632 122.038 120.400 0.009 0.000 2.578 30 K HA 0.236 4.561 4.320 0.007 0.000 0.250 30 K C -1.341 175.263 176.600 0.006 0.000 0.955 30 K CA -0.796 55.496 56.287 0.008 0.000 0.825 30 K CB 0.916 33.423 32.500 0.011 0.000 1.151 30 K HN -0.432 7.736 8.250 0.010 0.088 0.432 31 A N 0.000 122.823 122.820 0.005 0.000 2.254 31 A HA 0.000 4.322 4.320 0.003 0.000 0.244 31 A CA 0.000 52.039 52.037 0.004 0.000 0.836 31 A CB 0.000 19.002 19.000 0.004 0.000 0.831 31 A HN 0.000 8.173 8.150 0.005 -0.020 0.486