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 1ik9_1_C DATA FIRST_RESID 755 DATA SEQUENCE AREYDCYGDS YFIDTDLNQL KEVFSGIK 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 755 A HA 0.000 nan 4.320 nan 0.000 0.244 755 A C 0.000 177.654 177.584 0.116 0.000 1.274 755 A CA 0.000 52.079 52.037 0.069 0.000 0.836 755 A CB 0.000 19.059 19.000 0.098 0.000 0.831 756 R N 0.743 121.324 120.500 0.136 0.000 2.500 756 R HA 0.397 4.737 4.340 0.001 0.000 0.275 756 R C 0.773 177.275 176.300 0.337 0.000 1.051 756 R CA -0.233 55.995 56.100 0.214 0.000 1.088 756 R CB 1.421 31.868 30.300 0.245 0.000 1.063 756 R HN 0.947 nan 8.270 nan 0.000 0.511 757 E N 1.169 121.527 120.200 0.263 0.000 2.166 757 E HA -0.009 4.342 4.350 0.001 0.000 0.192 757 E C -0.418 176.097 176.600 -0.141 0.000 0.967 757 E CA 0.621 57.096 56.400 0.125 0.000 0.840 757 E CB 0.330 29.953 29.700 -0.128 0.000 0.795 757 E HN 0.458 nan 8.360 nan 0.000 0.470 758 Y N 1.084 121.470 120.300 0.142 0.000 2.528 758 Y HA 0.246 4.796 4.550 0.000 0.000 0.335 758 Y C -0.080 175.691 175.900 -0.215 0.000 1.093 758 Y CA -1.311 56.737 58.100 -0.087 0.000 1.134 758 Y CB 1.015 39.450 38.460 -0.043 0.000 1.253 758 Y HN 0.022 nan 8.280 nan 0.000 0.478 759 D N -1.229 118.978 120.400 -0.321 0.000 2.388 759 D HA 0.114 4.755 4.640 0.001 0.000 0.254 759 D C 1.071 177.302 176.300 -0.115 0.000 1.111 759 D CA -0.826 52.987 54.000 -0.310 0.000 0.993 759 D CB 0.557 41.093 40.800 -0.440 0.000 1.118 759 D HN 0.707 nan 8.370 nan 0.000 0.502 760 C N -1.619 117.566 119.300 -0.191 0.000 2.393 760 C HA -0.152 4.308 4.460 0.001 0.000 0.292 760 C C 1.808 176.565 174.990 -0.389 0.000 1.347 760 C CA 0.208 59.031 59.018 -0.324 0.000 1.810 760 C CB -1.908 25.537 27.740 -0.492 0.000 1.899 760 C HN 0.583 nan 8.230 nan 0.000 0.532 761 Y N 1.251 121.547 120.300 -0.007 0.000 2.449 761 Y HA 0.414 4.965 4.550 0.002 0.000 0.254 761 Y C 2.159 178.051 175.900 -0.014 0.000 1.140 761 Y CA 0.476 58.577 58.100 0.002 0.000 1.272 761 Y CB -0.415 38.063 38.460 0.029 0.000 1.114 761 Y HN 0.416 nan 8.280 nan 0.000 0.525 762 G N 0.349 109.196 108.800 0.079 0.000 2.163 762 G HA2 -0.260 3.701 3.960 0.001 0.000 0.213 762 G HA3 -0.260 3.701 3.960 0.001 0.000 0.213 762 G C -0.473 174.501 174.900 0.123 0.000 0.991 762 G CA -0.037 45.072 45.100 0.015 0.000 0.653 762 G HN 0.358 nan 8.290 nan 0.000 0.518 763 D N 0.845 121.314 120.400 0.114 0.000 2.225 763 D HA 0.553 5.194 4.640 0.001 0.000 0.248 763 D C 0.775 177.073 176.300 -0.002 0.000 1.096 763 D CA 0.494 54.535 54.000 0.069 0.000 0.863 763 D CB 1.232 42.035 40.800 0.004 0.000 1.156 763 D HN 0.224 nan 8.370 nan 0.000 0.450 764 S N 3.051 118.763 115.700 0.019 0.000 2.562 764 S HA 0.018 4.489 4.470 0.001 0.000 0.281 764 S C 0.511 174.962 174.600 -0.249 0.000 1.333 764 S CA -0.097 57.977 58.200 -0.210 0.000 1.052 764 S CB 0.300 63.411 63.200 -0.148 0.000 0.884 764 S HN 0.513 nan 8.310 nan 0.000 0.506 765 Y N 3.010 123.129 120.300 -0.301 0.000 2.517 765 Y HA 0.234 4.784 4.550 0.000 0.000 0.281 765 Y C 1.083 176.609 175.900 -0.623 0.000 1.125 765 Y CA 0.460 58.261 58.100 -0.499 0.000 1.283 765 Y CB -0.030 37.953 38.460 -0.796 0.000 1.042 765 Y HN 0.730 nan 8.280 nan 0.000 0.547 766 F N -1.661 118.318 119.950 0.049 0.000 2.592 766 F HA 0.206 4.733 4.527 0.000 0.000 0.280 766 F C 0.420 176.211 175.800 -0.015 0.000 1.083 766 F CA -0.219 57.786 58.000 0.009 0.000 1.365 766 F CB 0.426 39.414 39.000 -0.019 0.000 1.100 766 F HN -0.325 nan 8.300 nan 0.000 0.633 767 I N 1.307 121.962 120.570 0.141 0.000 2.353 767 I HA 0.156 4.327 4.170 0.001 0.000 0.293 767 I C -0.089 176.053 176.117 0.042 0.000 0.992 767 I CA -1.055 60.291 61.300 0.078 0.000 1.268 767 I CB 0.151 38.183 38.000 0.053 0.000 1.387 767 I HN -0.056 nan 8.210 nan 0.000 0.478 768 D N 3.159 123.581 120.400 0.036 0.000 2.383 768 D HA 0.069 4.709 4.640 0.001 0.000 0.233 768 D C 0.517 176.824 176.300 0.011 0.000 1.233 768 D CA 0.650 54.662 54.000 0.019 0.000 0.881 768 D CB 0.747 41.557 40.800 0.017 0.000 1.212 768 D HN 0.620 nan 8.370 nan 0.000 0.467 769 T N -1.106 113.446 114.554 -0.004 0.000 2.773 769 T HA 0.626 4.977 4.350 0.001 0.000 0.278 769 T C -1.582 173.101 174.700 -0.028 0.000 1.011 769 T CA -0.560 61.529 62.100 -0.017 0.000 1.014 769 T CB 1.233 70.078 68.868 -0.039 0.000 1.293 769 T HN 0.539 nan 8.240 nan 0.000 0.554 770 D N -0.768 119.605 120.400 -0.045 0.000 2.713 770 D HA 0.296 4.937 4.640 0.001 0.000 0.306 770 D C 1.261 177.519 176.300 -0.070 0.000 1.299 770 D CA -0.790 53.182 54.000 -0.046 0.000 0.823 770 D CB -0.120 40.664 40.800 -0.027 0.000 1.353 770 D HN 0.449 nan 8.370 nan 0.000 0.447 771 L N -0.208 120.979 121.223 -0.060 0.000 1.997 771 L HA -0.299 4.042 4.340 0.001 0.000 0.227 771 L C 1.887 178.710 176.870 -0.078 0.000 1.087 771 L CA 2.154 56.953 54.840 -0.068 0.000 0.797 771 L CB -0.871 41.164 42.059 -0.041 0.000 0.902 771 L HN 0.471 nan 8.230 nan 0.000 0.441 772 N N -0.348 118.320 118.700 -0.054 0.000 2.104 772 N HA -0.214 4.526 4.740 0.001 0.000 0.190 772 N C 1.863 177.335 175.510 -0.063 0.000 1.024 772 N CA 1.542 54.563 53.050 -0.048 0.000 0.853 772 N CB -0.334 38.135 38.487 -0.029 0.000 1.008 772 N HN 0.555 nan 8.380 nan 0.000 0.424 773 Q N -0.067 119.694 119.800 -0.066 0.000 2.123 773 Q HA -0.013 4.328 4.340 0.001 0.000 0.199 773 Q C 1.982 177.904 176.000 -0.130 0.000 0.966 773 Q CA 0.569 56.331 55.803 -0.069 0.000 0.845 773 Q CB -0.085 28.630 28.738 -0.037 0.000 0.907 773 Q HN 0.172 nan 8.270 nan 0.000 0.439 774 L N 1.341 122.439 121.223 -0.207 0.000 2.109 774 L HA -0.121 4.220 4.340 0.001 0.000 0.207 774 L C 1.931 178.501 176.870 -0.500 0.000 1.086 774 L CA 1.703 56.294 54.840 -0.416 0.000 0.760 774 L CB -0.198 41.554 42.059 -0.511 0.000 0.910 774 L HN -0.003 nan 8.230 nan 0.000 0.437 775 K N -0.733 119.494 120.400 -0.288 0.000 2.103 775 K HA -0.178 4.143 4.320 0.001 0.000 0.207 775 K C 1.987 178.545 176.600 -0.071 0.000 1.048 775 K CA 1.384 57.580 56.287 -0.153 0.000 0.930 775 K CB -0.088 32.369 32.500 -0.071 0.000 0.716 775 K HN 0.341 nan 8.250 nan 0.000 0.444 776 E N 0.440 120.594 120.200 -0.076 0.000 2.051 776 E HA -0.161 4.190 4.350 0.001 0.000 0.192 776 E C 2.150 178.748 176.600 -0.004 0.000 0.991 776 E CA 1.111 57.492 56.400 -0.031 0.000 0.799 776 E CB -0.122 29.555 29.700 -0.039 0.000 0.748 776 E HN 0.074 nan 8.360 nan 0.000 0.449 777 V N 1.356 121.249 119.914 -0.035 0.000 2.295 777 V HA -0.236 3.885 4.120 0.001 0.000 0.246 777 V C 2.256 178.461 176.094 0.185 0.000 1.049 777 V CA 1.505 63.831 62.300 0.044 0.000 1.024 777 V CB -0.590 31.233 31.823 0.000 0.000 0.648 777 V HN 0.109 nan 8.190 nan 0.000 0.447 778 F N 1.716 121.643 119.950 -0.039 0.000 2.075 778 F HA -0.183 4.345 4.527 0.001 0.000 0.297 778 F C 2.955 178.732 175.800 -0.040 0.000 1.113 778 F CA 1.579 59.542 58.000 -0.061 0.000 1.218 778 F CB -1.679 37.287 39.000 -0.056 0.000 0.984 778 F HN 0.347 nan 8.300 nan 0.000 0.472 779 S N -0.056 115.755 115.700 0.185 0.000 2.407 779 S HA -0.186 4.285 4.470 0.001 0.000 0.235 779 S C 2.325 176.968 174.600 0.071 0.000 1.036 779 S CA 1.329 59.585 58.200 0.093 0.000 1.013 779 S CB -1.513 61.723 63.200 0.061 0.000 0.820 779 S HN 0.365 nan 8.310 nan 0.000 0.476 780 G N 1.149 110.000 108.800 0.084 0.000 2.509 780 G HA2 0.178 4.138 3.960 0.001 0.000 0.218 780 G HA3 0.178 4.138 3.960 0.001 0.000 0.218 780 G C 0.568 175.523 174.900 0.092 0.000 1.124 780 G CA 0.146 45.293 45.100 0.078 0.000 0.776 780 G HN 0.595 nan 8.290 nan 0.000 0.547 781 I N 1.377 121.996 120.570 0.082 0.000 2.325 781 I HA 0.319 4.489 4.170 0.001 0.000 0.291 781 I C -0.116 176.005 176.117 0.007 0.000 1.019 781 I CA -0.865 60.461 61.300 0.043 0.000 1.302 781 I CB 1.573 39.524 38.000 -0.081 0.000 1.401 781 I HN 0.038 nan 8.210 nan 0.000 0.485 782 K N 0.000 120.412 120.400 0.019 0.000 2.780 782 K HA 0.000 4.321 4.320 0.001 0.000 0.191 782 K CA 0.000 56.289 56.287 0.003 0.000 0.838 782 K CB 0.000 32.508 32.500 0.014 0.000 1.064 782 K HN 0.000 nan 8.250 nan 0.000 0.543