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 1iyj_1_C DATA FIRST_RESID 6 DATA SEQUENCE QPVDLGLLEE DDEFEEFPXX XXXXXXXXXX XHVWEDNWDD DNVEDDFSNQ DATA SEQUENCE LRAELEKH 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 6 Q HA 0.000 nan 4.340 nan 0.000 0.214 6 Q C 0.000 175.997 176.000 -0.005 0.000 1.003 6 Q CA 0.000 55.800 55.803 -0.004 0.000 1.022 6 Q CB 0.000 28.735 28.738 -0.004 0.000 1.108 7 P HA 0.891 nan 4.420 nan 0.000 0.288 7 P C -0.527 176.769 177.300 -0.007 0.000 1.300 7 P CA -0.235 62.861 63.100 -0.006 0.000 0.910 7 P CB 1.755 33.451 31.700 -0.006 0.000 1.256 8 V N 2.813 122.722 119.914 -0.008 0.000 2.442 8 V HA -0.017 4.103 4.120 -0.000 0.000 0.272 8 V C 0.874 176.962 176.094 -0.011 0.000 0.989 8 V CA 0.159 62.453 62.300 -0.010 0.000 1.123 8 V CB -0.020 31.797 31.823 -0.011 0.000 1.008 8 V HN 0.805 nan 8.190 nan 0.000 0.469 9 D N 5.513 125.907 120.400 -0.011 0.000 2.449 9 D HA -0.063 4.577 4.640 -0.000 0.000 0.278 9 D C 1.255 177.547 176.300 -0.014 0.000 1.417 9 D CA 0.078 54.071 54.000 -0.012 0.000 1.192 9 D CB 0.424 41.218 40.800 -0.011 0.000 1.129 9 D HN 0.571 nan 8.370 nan 0.000 0.539 10 L N 2.758 123.972 121.223 -0.015 0.000 2.456 10 L HA -0.176 4.164 4.340 -0.000 0.000 0.225 10 L C 2.237 179.094 176.870 -0.021 0.000 1.142 10 L CA 1.191 56.020 54.840 -0.018 0.000 0.796 10 L CB -0.420 41.629 42.059 -0.017 0.000 0.920 10 L HN 0.419 nan 8.230 nan 0.000 0.446 11 G N -0.142 108.646 108.800 -0.020 0.000 2.408 11 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.213 11 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.213 11 G C 1.352 176.238 174.900 -0.024 0.000 1.177 11 G CA -0.113 44.973 45.100 -0.022 0.000 0.802 11 G HN 0.276 nan 8.290 nan 0.000 0.533 12 L N 0.825 122.036 121.223 -0.020 0.000 2.645 12 L HA 0.317 4.657 4.340 -0.000 0.000 0.234 12 L C 0.266 177.124 176.870 -0.020 0.000 1.165 12 L CA -0.542 54.286 54.840 -0.019 0.000 0.944 12 L CB 0.033 42.083 42.059 -0.015 0.000 1.149 12 L HN 0.112 nan 8.230 nan 0.000 0.446 13 L N 0.532 121.742 121.223 -0.022 0.000 2.290 13 L HA 0.202 4.542 4.340 -0.000 0.000 0.284 13 L C 0.505 177.358 176.870 -0.027 0.000 1.078 13 L CA 0.194 55.021 54.840 -0.023 0.000 0.815 13 L CB 0.558 42.604 42.059 -0.022 0.000 1.162 13 L HN -0.031 nan 8.230 nan 0.000 0.435 14 E N 4.808 124.993 120.200 -0.026 0.000 2.104 14 E HA 0.067 4.417 4.350 -0.000 0.000 0.278 14 E C -0.497 176.085 176.600 -0.031 0.000 1.127 14 E CA 0.058 56.441 56.400 -0.029 0.000 0.897 14 E CB 0.367 30.054 29.700 -0.022 0.000 1.043 14 E HN 0.664 nan 8.360 nan 0.000 0.410 15 E N 1.887 122.064 120.200 -0.039 0.000 2.374 15 E HA -0.054 4.296 4.350 -0.000 0.000 0.260 15 E C 0.558 177.138 176.600 -0.032 0.000 1.101 15 E CA -0.160 56.217 56.400 -0.038 0.000 0.907 15 E CB 0.659 30.331 29.700 -0.047 0.000 1.014 15 E HN 0.453 nan 8.360 nan 0.000 0.427 16 D N 0.821 121.205 120.400 -0.027 0.000 2.311 16 D HA -0.173 4.467 4.640 -0.000 0.000 0.212 16 D C 0.862 177.156 176.300 -0.010 0.000 0.972 16 D CA 1.385 55.373 54.000 -0.020 0.000 0.887 16 D CB 0.218 41.005 40.800 -0.020 0.000 0.915 16 D HN 0.445 nan 8.370 nan 0.000 0.497 17 D N -0.753 119.634 120.400 -0.022 0.000 2.433 17 D HA -0.050 4.590 4.640 -0.000 0.000 0.211 17 D C -0.153 176.110 176.300 -0.062 0.000 1.114 17 D CA -0.102 53.888 54.000 -0.017 0.000 0.837 17 D CB -0.693 40.092 40.800 -0.024 0.000 0.984 17 D HN 0.270 nan 8.370 nan 0.000 0.505 18 E N 1.889 122.037 120.200 -0.086 0.000 2.053 18 E HA 0.080 4.430 4.350 -0.000 0.000 0.297 18 E C 0.165 176.718 176.600 -0.079 0.000 1.173 18 E CA -0.435 55.867 56.400 -0.164 0.000 1.219 18 E CB -0.639 28.990 29.700 -0.118 0.000 1.103 18 E HN 0.305 nan 8.360 nan 0.000 0.476 19 F N 0.200 120.125 119.950 -0.042 0.000 2.633 19 F HA 0.007 4.534 4.527 -0.000 0.000 0.338 19 F C 0.450 176.213 175.800 -0.061 0.000 1.206 19 F CA -0.664 57.307 58.000 -0.048 0.000 1.378 19 F CB 0.425 39.393 39.000 -0.054 0.000 1.116 19 F HN 0.009 nan 8.300 nan 0.000 0.615 20 E N 1.930 122.330 120.200 0.334 0.000 2.073 20 E HA 0.067 4.417 4.350 -0.000 0.000 0.269 20 E C 0.790 177.405 176.600 0.026 0.000 0.917 20 E CA -0.300 56.204 56.400 0.173 0.000 0.757 20 E CB 1.389 31.141 29.700 0.086 0.000 1.111 20 E HN 0.795 nan 8.360 nan 0.000 0.410 21 E N 3.300 123.469 120.200 -0.052 0.000 2.045 21 E HA -0.212 4.138 4.350 -0.000 0.000 0.212 21 E C -0.239 176.066 176.600 -0.493 0.000 1.039 21 E CA 1.803 57.886 56.400 -0.528 0.000 0.860 21 E CB 0.011 29.165 29.700 -0.909 0.000 0.776 21 E HN 0.386 nan 8.360 nan 0.000 0.467 22 F N -0.480 119.467 119.950 -0.006 0.000 2.745 22 F HA 0.545 5.072 4.527 -0.000 0.000 0.343 22 F C -2.025 173.773 175.800 -0.003 0.000 1.196 22 F CA -3.155 54.834 58.000 -0.019 0.000 1.021 22 F CB -0.551 38.436 39.000 -0.022 0.000 1.297 22 F HN -0.168 nan 8.300 nan 0.000 0.486 38 V N 5.798 125.746 119.914 0.055 0.000 4.766 38 V HA -0.274 3.846 4.120 -0.000 0.000 0.260 38 V C 0.257 176.576 176.094 0.375 0.000 0.542 38 V CA 2.809 65.183 62.300 0.124 0.000 0.766 38 V CB -1.438 30.338 31.823 -0.079 0.000 0.697 38 V HN 0.908 nan 8.190 nan 0.000 1.171 39 W N -0.414 120.960 121.300 0.123 0.000 4.585 39 W HA 0.154 4.814 4.660 -0.000 0.000 0.152 39 W C 0.386 176.877 176.519 -0.046 0.000 0.886 39 W CA 0.444 57.821 57.345 0.053 0.000 1.632 39 W CB 0.132 29.618 29.460 0.043 0.000 0.505 39 W HN 0.435 nan 8.180 nan 0.000 1.038 40 E N 2.633 122.765 120.200 -0.113 0.000 7.068 40 E HA -0.165 4.185 4.350 -0.000 0.000 0.216 40 E C 0.400 176.690 176.600 -0.517 0.000 1.080 40 E CA 0.696 56.816 56.400 -0.465 0.000 1.549 40 E CB -0.419 28.776 29.700 -0.842 0.000 0.929 40 E HN 0.284 nan 8.360 nan 0.000 0.281 41 D N 2.243 122.461 120.400 -0.304 0.000 1.861 41 D HA -0.231 4.409 4.640 -0.000 0.000 0.502 41 D C 0.799 176.943 176.300 -0.259 0.000 1.425 41 D CA 2.061 55.928 54.000 -0.222 0.000 1.413 41 D CB -0.334 40.386 40.800 -0.133 0.000 2.158 41 D HN 0.743 nan 8.370 nan 0.000 0.664 42 N N 0.708 119.308 118.700 -0.167 0.000 2.518 42 N HA -0.103 4.637 4.740 -0.000 0.000 0.266 42 N C 0.715 176.168 175.510 -0.095 0.000 1.196 42 N CA -0.321 52.674 53.050 -0.090 0.000 0.947 42 N CB 1.151 39.615 38.487 -0.038 0.000 1.098 42 N HN 0.462 nan 8.380 nan 0.000 0.450 43 W N 2.083 123.290 121.300 -0.155 0.000 2.443 43 W HA -0.045 4.615 4.660 -0.000 0.000 0.296 43 W C 0.444 176.904 176.519 -0.099 0.000 1.202 43 W CA 1.120 58.380 57.345 -0.143 0.000 1.312 43 W CB -0.330 29.059 29.460 -0.119 0.000 1.120 43 W HN 0.670 nan 8.180 nan 0.000 0.536 44 D N 1.728 122.269 120.400 0.235 0.000 2.636 44 D HA -0.098 4.542 4.640 -0.000 0.000 0.256 44 D C -0.302 176.038 176.300 0.067 0.000 1.280 44 D CA 0.213 54.286 54.000 0.122 0.000 0.910 44 D CB -1.183 39.651 40.800 0.057 0.000 1.045 44 D HN 0.124 nan 8.370 nan 0.000 0.472 45 D N -0.100 120.333 120.400 0.055 0.000 2.210 45 D HA 0.226 4.866 4.640 -0.000 0.000 0.249 45 D C -0.407 175.895 176.300 0.003 0.000 1.078 45 D CA -0.632 53.361 54.000 -0.011 0.000 0.875 45 D CB 1.386 42.133 40.800 -0.088 0.000 1.175 45 D HN -0.200 nan 8.370 nan 0.000 0.440 46 D N 1.483 121.879 120.400 -0.005 0.000 2.895 46 D HA 0.130 4.770 4.640 -0.000 0.000 0.350 46 D C 0.307 176.603 176.300 -0.007 0.000 1.389 46 D CA -0.528 53.474 54.000 0.004 0.000 0.812 46 D CB 0.033 40.839 40.800 0.011 0.000 1.164 46 D HN 0.236 nan 8.370 nan 0.000 0.455 47 N N 0.289 118.976 118.700 -0.023 0.000 2.247 47 N HA 0.064 4.804 4.740 -0.000 0.000 0.252 47 N C 1.043 176.550 175.510 -0.006 0.000 1.259 47 N CA 0.449 53.486 53.050 -0.023 0.000 0.877 47 N CB 0.575 39.035 38.487 -0.045 0.000 0.959 47 N HN 0.056 nan 8.380 nan 0.000 0.432 48 V N -3.543 116.370 119.914 -0.001 0.000 3.808 48 V HA 0.419 4.539 4.120 -0.000 0.000 0.561 48 V C -1.236 174.870 176.094 0.019 0.000 1.783 48 V CA -0.484 61.822 62.300 0.011 0.000 2.262 48 V CB -0.101 31.727 31.823 0.009 0.000 1.153 48 V HN 0.665 nan 8.190 nan 0.000 0.614 49 E N -1.775 118.441 120.200 0.027 0.000 2.432 49 E HA 0.631 4.981 4.350 -0.000 0.000 0.279 49 E C -0.619 176.026 176.600 0.075 0.000 1.099 49 E CA -0.269 56.156 56.400 0.041 0.000 0.859 49 E CB 0.052 29.770 29.700 0.030 0.000 1.402 49 E HN 0.145 nan 8.360 nan 0.000 0.451 50 D N -0.568 119.877 120.400 0.075 0.000 4.488 50 D HA -0.156 4.484 4.640 -0.000 0.000 0.303 50 D C -0.105 176.272 176.300 0.128 0.000 2.374 50 D CA 1.148 55.209 54.000 0.101 0.000 1.117 50 D CB -0.161 40.717 40.800 0.131 0.000 1.102 50 D HN 0.615 nan 8.370 nan 0.000 1.284 51 D N -0.717 119.741 120.400 0.097 0.000 2.426 51 D HA -0.176 4.464 4.640 -0.000 0.000 0.218 51 D C 1.302 177.439 176.300 -0.272 0.000 0.978 51 D CA 1.053 55.000 54.000 -0.090 0.000 0.983 51 D CB -0.305 40.370 40.800 -0.208 0.000 0.862 51 D HN 0.302 nan 8.370 nan 0.000 0.498 52 F N -1.012 118.918 119.950 -0.034 0.000 2.784 52 F HA 0.158 4.685 4.527 -0.000 0.000 0.323 52 F C 2.120 177.900 175.800 -0.035 0.000 1.085 52 F CA -0.318 57.654 58.000 -0.047 0.000 1.196 52 F CB -0.154 38.800 39.000 -0.075 0.000 1.053 52 F HN -0.239 nan 8.300 nan 0.000 0.578 53 S N 1.392 117.184 115.700 0.153 0.000 2.531 53 S HA -0.216 4.254 4.470 -0.000 0.000 0.235 53 S C 1.752 176.386 174.600 0.055 0.000 1.061 53 S CA 2.001 60.251 58.200 0.084 0.000 1.250 53 S CB -0.463 62.772 63.200 0.059 0.000 1.183 53 S HN 0.374 nan 8.310 nan 0.000 0.413 54 N N 0.750 119.469 118.700 0.032 0.000 2.236 54 N HA 0.097 4.837 4.740 -0.000 0.000 0.195 54 N C -0.460 175.055 175.510 0.008 0.000 1.048 54 N CA 0.440 53.502 53.050 0.019 0.000 0.927 54 N CB -0.448 38.046 38.487 0.012 0.000 1.112 54 N HN 0.451 nan 8.380 nan 0.000 0.482 55 Q N 0.235 120.029 119.800 -0.010 0.000 1.944 55 Q HA -0.031 4.309 4.340 -0.000 0.000 0.265 55 Q C -1.019 174.971 176.000 -0.017 0.000 0.672 55 Q CA -0.162 55.628 55.803 -0.023 0.000 0.421 55 Q CB -0.911 27.816 28.738 -0.018 0.000 0.485 55 Q HN 0.513 nan 8.270 nan 0.000 0.319 56 L N 2.886 124.095 121.223 -0.023 0.000 2.640 56 L HA -0.015 4.325 4.340 -0.000 0.000 0.280 56 L C 1.158 178.017 176.870 -0.018 0.000 1.229 56 L CA 1.511 56.339 54.840 -0.020 0.000 0.919 56 L CB 0.175 42.220 42.059 -0.023 0.000 1.168 56 L HN 0.948 nan 8.230 nan 0.000 0.496 57 R N 2.007 122.497 120.500 -0.017 0.000 1.315 57 R HA -0.190 4.150 4.340 -0.000 0.000 0.068 57 R C 1.430 177.719 176.300 -0.018 0.000 0.938 57 R CA 1.026 57.115 56.100 -0.018 0.000 1.961 57 R CB -2.013 28.279 30.300 -0.015 0.000 0.371 57 R HN 0.827 nan 8.270 nan 0.000 0.715 58 A N 1.181 123.995 122.820 -0.010 0.000 1.972 58 A HA -0.117 4.203 4.320 -0.000 0.000 0.219 58 A C 1.708 179.289 177.584 -0.006 0.000 1.169 58 A CA 1.643 53.678 52.037 -0.003 0.000 0.635 58 A CB -0.386 18.619 19.000 0.008 0.000 0.810 58 A HN 0.511 nan 8.150 nan 0.000 0.446 59 E N -0.060 120.136 120.200 -0.006 0.000 2.005 59 E HA -0.206 4.144 4.350 -0.000 0.000 0.198 59 E C 2.067 178.658 176.600 -0.015 0.000 1.010 59 E CA 1.122 57.520 56.400 -0.002 0.000 0.825 59 E CB -0.732 28.968 29.700 -0.000 0.000 0.769 59 E HN 0.619 nan 8.360 nan 0.000 0.456 60 L N 1.442 122.647 121.223 -0.031 0.000 2.030 60 L HA -0.294 4.046 4.340 -0.000 0.000 0.222 60 L C 2.486 179.278 176.870 -0.130 0.000 1.082 60 L CA 1.623 56.423 54.840 -0.067 0.000 0.785 60 L CB -0.233 41.789 42.059 -0.061 0.000 0.895 60 L HN 0.148 nan 8.230 nan 0.000 0.439 61 E N 0.276 120.420 120.200 -0.093 0.000 2.070 61 E HA -0.242 4.108 4.350 -0.000 0.000 0.197 61 E C 1.568 178.115 176.600 -0.088 0.000 1.004 61 E CA 1.413 57.751 56.400 -0.102 0.000 0.805 61 E CB -0.253 29.419 29.700 -0.047 0.000 0.744 61 E HN 0.529 nan 8.360 nan 0.000 0.451 62 K N 1.023 121.407 120.400 -0.026 0.000 2.968 62 K HA 0.016 4.336 4.320 -0.000 0.000 0.249 62 K C -0.088 176.563 176.600 0.085 0.000 1.062 62 K CA -0.156 56.148 56.287 0.028 0.000 1.215 62 K CB -0.221 32.299 32.500 0.032 0.000 1.097 62 K HN 0.167 nan 8.250 nan 0.000 0.462 63 H N 0.000 119.074 119.070 0.007 0.000 2.539 63 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 63 H CA 0.000 56.051 56.048 0.005 0.000 1.023 63 H CB 0.000 29.765 29.762 0.005 0.000 1.292 63 H HN 0.000 nan 8.280 nan 0.000 0.496