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 1eq8_1_A DATA FIRST_RESID 1 DATA SEQUENCE EKMSTAISVL LAQAVFLLLT SQR 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 E HA 0.000 4.350 4.350 0.000 0.000 0.291 1 E C 0.000 176.600 176.600 -0.001 0.000 1.382 1 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 1 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 2 K N 0.736 121.135 120.400 -0.001 0.000 1.985 2 K HA -0.166 4.153 4.320 -0.002 0.000 0.210 2 K C 2.375 178.974 176.600 -0.002 0.000 1.047 2 K CA 2.693 58.979 56.287 -0.002 0.000 0.932 2 K CB -0.428 32.071 32.500 -0.002 0.000 0.716 2 K HN -0.024 8.225 8.250 -0.001 0.000 0.439 3 M N -1.233 118.366 119.600 -0.001 0.000 2.358 3 M HA -0.087 4.393 4.480 -0.001 0.000 0.264 3 M C 1.710 178.010 176.300 -0.000 0.000 1.064 3 M CA 1.761 57.061 55.300 -0.001 0.000 1.093 3 M CB -0.596 32.003 32.600 -0.001 0.000 1.401 3 M HN -0.239 8.051 8.290 -0.001 0.000 0.440 4 S N -1.579 114.121 115.700 0.000 0.000 2.387 4 S HA -0.184 4.287 4.470 0.001 0.000 0.226 4 S C 1.653 176.254 174.600 0.001 0.000 1.026 4 S CA 3.676 61.877 58.200 0.001 0.000 0.972 4 S CB -0.617 62.584 63.200 0.001 0.000 0.814 4 S HN 0.020 8.180 8.310 -0.000 0.150 0.477 5 T N -0.198 114.356 114.554 0.000 0.000 3.067 5 T HA -0.154 4.197 4.350 0.001 0.000 0.261 5 T C 1.594 176.294 174.700 -0.001 0.000 1.110 5 T CA 2.554 64.654 62.100 -0.000 0.000 1.113 5 T CB -0.013 68.854 68.868 -0.001 0.000 0.917 5 T HN -0.111 8.034 8.240 -0.000 0.095 0.499 6 A N 1.477 124.296 122.820 -0.002 0.000 1.975 6 A HA -0.015 4.302 4.320 -0.004 0.000 0.215 6 A C 1.487 179.070 177.584 -0.001 0.000 1.170 6 A CA 2.519 54.554 52.037 -0.003 0.000 0.656 6 A CB -0.526 18.472 19.000 -0.003 0.000 0.821 6 A HN -0.241 7.753 8.150 -0.001 0.155 0.449 7 I N -4.314 116.257 120.570 0.001 0.000 2.406 7 I HA -0.416 3.755 4.170 0.002 0.000 0.249 7 I C 1.346 177.466 176.117 0.005 0.000 1.122 7 I CA 3.252 64.553 61.300 0.003 0.000 1.431 7 I CB -0.352 37.650 38.000 0.003 0.000 1.087 7 I HN -0.378 7.720 8.210 0.001 0.112 0.424 8 S N 0.421 116.123 115.700 0.005 0.000 2.383 8 S HA -0.298 4.178 4.470 0.009 0.000 0.227 8 S C 2.235 176.840 174.600 0.008 0.000 1.026 8 S CA 3.326 61.530 58.200 0.007 0.000 0.981 8 S CB -0.109 63.095 63.200 0.007 0.000 0.818 8 S HN -0.568 7.744 8.310 0.003 0.000 0.472 9 V N 2.482 122.399 119.914 0.004 0.000 2.287 9 V HA -0.522 3.600 4.120 0.004 0.000 0.248 9 V C 1.223 177.320 176.094 0.004 0.000 1.053 9 V CA 3.909 66.209 62.300 0.001 0.000 1.027 9 V CB -0.079 31.740 31.823 -0.007 0.000 0.646 9 V HN -0.627 7.551 8.190 0.002 0.013 0.447 10 L N -1.290 119.935 121.223 0.004 0.000 1.971 10 L HA -0.469 3.873 4.340 0.004 0.000 0.215 10 L C 2.391 179.270 176.870 0.016 0.000 1.072 10 L CA 3.167 58.012 54.840 0.007 0.000 0.758 10 L CB -0.615 41.447 42.059 0.006 0.000 0.889 10 L HN -0.754 7.477 8.230 0.002 0.000 0.433 11 L N -3.220 118.014 121.223 0.017 0.000 2.127 11 L HA -0.391 3.964 4.340 0.025 0.000 0.211 11 L C 2.290 179.182 176.870 0.036 0.000 1.089 11 L CA 2.194 57.048 54.840 0.024 0.000 0.757 11 L CB -2.217 39.854 42.059 0.019 0.000 0.899 11 L HN -0.635 7.603 8.230 0.013 0.000 0.434 12 A N -0.076 122.764 122.820 0.034 0.000 1.859 12 A HA -0.524 3.830 4.320 0.057 0.000 0.217 12 A C 2.173 179.806 177.584 0.083 0.000 1.198 12 A CA 3.447 55.514 52.037 0.051 0.000 0.629 12 A CB -0.819 18.202 19.000 0.035 0.000 0.830 12 A HN 0.145 8.176 8.150 0.023 0.133 0.446 13 Q N -2.105 117.730 119.800 0.059 0.000 2.181 13 Q HA -0.359 4.059 4.340 0.130 0.000 0.205 13 Q C 2.426 178.498 176.000 0.120 0.000 0.980 13 Q CA 2.529 58.383 55.803 0.085 0.000 0.862 13 Q CB -0.525 28.225 28.738 0.019 0.000 0.905 13 Q HN -0.287 8.001 8.270 0.029 0.000 0.429 14 A N -0.434 122.431 122.820 0.076 0.000 1.940 14 A HA -0.228 4.129 4.320 0.062 0.000 0.219 14 A C 2.434 180.059 177.584 0.069 0.000 1.176 14 A CA 2.978 55.053 52.037 0.063 0.000 0.631 14 A CB -0.761 18.262 19.000 0.039 0.000 0.814 14 A HN -0.298 7.765 8.150 0.057 0.121 0.446 15 V N -1.965 117.997 119.914 0.079 0.000 2.591 15 V HA -0.431 3.707 4.120 0.031 0.000 0.249 15 V C 1.164 177.300 176.094 0.070 0.000 1.053 15 V CA 3.386 65.722 62.300 0.059 0.000 1.068 15 V CB -0.017 31.837 31.823 0.051 0.000 0.689 15 V HN -0.375 7.742 8.190 0.083 0.124 0.462 16 F N 1.852 121.802 119.950 -0.000 0.000 2.046 16 F HA -0.464 4.063 4.527 -0.000 0.000 0.297 16 F C 1.390 177.190 175.800 -0.000 0.000 1.123 16 F CA 4.781 62.782 58.000 -0.000 0.000 1.199 16 F CB 0.360 39.360 39.000 -0.000 0.000 0.972 16 F HN -0.364 7.966 8.300 0.240 0.114 0.474 17 L N -4.238 117.094 121.223 0.183 0.000 2.263 17 L HA -0.365 4.029 4.340 0.090 0.000 0.216 17 L C 2.143 179.003 176.870 -0.017 0.000 1.111 17 L CA 2.456 57.345 54.840 0.081 0.000 0.773 17 L CB -0.878 41.238 42.059 0.095 0.000 0.906 17 L HN -0.170 8.223 8.230 0.272 0.000 0.439 18 L N 0.495 121.702 121.223 -0.027 0.000 2.005 18 L HA -0.223 4.100 4.340 -0.029 0.000 0.207 18 L C 1.578 178.393 176.870 -0.093 0.000 1.072 18 L CA 2.943 57.756 54.840 -0.045 0.000 0.744 18 L CB 0.053 42.098 42.059 -0.023 0.000 0.895 18 L HN -0.747 7.377 8.230 0.007 0.110 0.433 19 L N -4.652 116.475 121.223 -0.160 0.000 2.191 19 L HA -0.272 3.990 4.340 -0.130 0.000 0.212 19 L C 1.981 178.728 176.870 -0.205 0.000 1.103 19 L CA 3.017 57.741 54.840 -0.194 0.000 0.769 19 L CB -0.883 41.015 42.059 -0.267 0.000 0.908 19 L HN -0.377 7.749 8.230 -0.172 0.000 0.438 20 T N 1.297 115.712 114.554 -0.231 0.000 2.708 20 T HA -0.395 3.849 4.350 -0.177 0.000 0.266 20 T C 1.960 176.612 174.700 -0.080 0.000 1.037 20 T CA 4.370 66.376 62.100 -0.156 0.000 1.146 20 T CB -0.180 68.629 68.868 -0.098 0.000 0.865 20 T HN -0.095 7.861 8.240 -0.257 0.130 0.435 21 S N 0.862 116.526 115.700 -0.059 0.000 2.355 21 S HA -0.219 4.235 4.470 -0.027 0.000 0.222 21 S C 1.816 176.392 174.600 -0.041 0.000 1.031 21 S CA 2.612 60.790 58.200 -0.036 0.000 0.993 21 S CB 0.236 63.422 63.200 -0.023 0.000 0.859 21 S HN -0.427 7.844 8.310 -0.064 0.000 0.453 22 Q N -0.907 118.863 119.800 -0.051 0.000 2.488 22 Q HA -0.041 4.278 4.340 -0.034 0.000 0.211 22 Q C -0.278 175.691 176.000 -0.052 0.000 0.967 22 Q CA 0.637 56.412 55.803 -0.046 0.000 0.926 22 Q CB 0.487 29.197 28.738 -0.048 0.000 0.992 22 Q HN -0.450 7.784 8.270 -0.060 0.000 0.506 23 R N 0.000 120.461 120.500 -0.064 0.000 2.786 23 R HA 0.000 4.312 4.340 -0.047 0.000 0.208 23 R CA 0.000 56.062 56.100 -0.063 0.000 0.921 23 R CB 0.000 30.252 30.300 -0.080 0.000 0.687 23 R HN 0.000 8.083 8.270 -0.072 0.144 0.535