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 2qme_1_I DATA FIRST_RESID 10 DATA SEQUENCE EISLPSDFEH TIHVGFDAVT GEFT 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 10 E HA 0.000 nan 4.350 nan 0.000 0.291 10 E C 0.000 176.602 176.600 0.003 0.000 1.382 10 E CA 0.000 56.402 56.400 0.003 0.000 0.976 10 E CB 0.000 29.701 29.700 0.002 0.000 0.812 11 I N 2.009 122.582 120.570 0.004 0.000 2.404 11 I HA 0.297 4.449 4.170 -0.030 0.000 0.293 11 I C 0.389 176.509 176.117 0.005 0.000 0.992 11 I CA -0.712 60.591 61.300 0.005 0.000 1.149 11 I CB 1.829 39.832 38.000 0.005 0.000 1.315 11 I HN 0.657 nan 8.210 nan 0.000 0.446 12 S N 6.482 122.186 115.700 0.007 0.000 2.655 12 S HA 0.548 5.000 4.470 -0.030 0.000 0.265 12 S C -0.071 174.534 174.600 0.008 0.000 1.240 12 S CA -0.828 57.376 58.200 0.007 0.000 0.986 12 S CB 0.854 64.059 63.200 0.008 0.000 0.985 12 S HN 0.453 nan 8.310 nan 0.000 0.562 13 L N 1.975 123.203 121.223 0.008 0.000 2.467 13 L HA 0.331 4.653 4.340 -0.030 0.000 0.270 13 L C -1.538 175.341 176.870 0.016 0.000 1.205 13 L CA -1.627 53.219 54.840 0.010 0.000 0.828 13 L CB -0.169 41.894 42.059 0.007 0.000 1.101 13 L HN 0.629 nan 8.230 nan 0.000 0.479 14 P HA 0.205 nan 4.420 nan 0.000 0.274 14 P C -1.066 176.258 177.300 0.039 0.000 1.237 14 P CA -0.368 62.752 63.100 0.033 0.000 0.793 14 P CB 1.474 33.200 31.700 0.042 0.000 0.977 15 S N -1.541 114.189 115.700 0.050 0.000 2.720 15 S HA 0.444 4.896 4.470 -0.030 0.000 0.287 15 S C -0.753 173.894 174.600 0.078 0.000 1.168 15 S CA -0.674 57.560 58.200 0.057 0.000 0.832 15 S CB 0.864 64.087 63.200 0.039 0.000 1.166 15 S HN 0.494 nan 8.310 nan 0.000 0.493 16 D N -0.238 120.211 120.400 0.083 0.000 2.746 16 D HA -0.166 4.456 4.640 -0.030 0.000 0.236 16 D C -0.419 175.938 176.300 0.095 0.000 1.129 16 D CA 0.758 54.802 54.000 0.073 0.000 0.691 16 D CB -1.632 39.189 40.800 0.035 0.000 1.077 16 D HN 0.566 nan 8.370 nan 0.000 0.432 17 F N 1.564 121.520 119.950 0.009 0.000 2.608 17 F HA 0.129 4.643 4.527 -0.022 0.000 0.380 17 F C 0.656 176.471 175.800 0.024 0.000 1.083 17 F CA 0.438 58.445 58.000 0.011 0.000 1.266 17 F CB 0.502 39.506 39.000 0.006 0.000 1.076 17 F HN -0.071 nan 8.300 nan 0.000 0.574 18 E N 4.303 123.974 120.200 -0.883 0.000 2.292 18 E HA 0.104 4.436 4.350 -0.030 0.000 0.272 18 E C -1.547 174.490 176.600 -0.939 0.000 0.881 18 E CA -0.870 55.081 56.400 -0.748 0.000 0.754 18 E CB 1.562 31.087 29.700 -0.292 0.000 1.201 18 E HN 0.698 nan 8.360 nan 0.000 0.425 19 H N 2.502 121.141 119.070 -0.719 0.000 2.787 19 H HA 0.092 4.628 4.556 -0.033 0.000 0.275 19 H C 0.979 176.210 175.328 -0.162 0.000 1.183 19 H CA -0.208 55.641 56.048 -0.332 0.000 1.290 19 H CB 0.633 30.368 29.762 -0.045 0.000 1.438 19 H HN 0.674 nan 8.280 nan 0.000 0.487 20 T N 2.101 116.693 114.554 0.064 0.000 2.937 20 T HA 0.097 4.429 4.350 -0.030 0.000 0.260 20 T C 0.752 175.468 174.700 0.026 0.000 1.051 20 T CA 0.419 62.521 62.100 0.003 0.000 1.141 20 T CB 0.388 69.243 68.868 -0.023 0.000 0.879 20 T HN 0.356 nan 8.240 nan 0.000 0.459 21 I N 1.034 121.669 120.570 0.108 0.000 2.533 21 I HA 0.464 4.616 4.170 -0.030 0.000 0.290 21 I C -1.295 174.919 176.117 0.161 0.000 1.056 21 I CA -1.189 60.153 61.300 0.070 0.000 1.057 21 I CB 2.235 40.256 38.000 0.035 0.000 1.240 21 I HN 0.230 nan 8.210 nan 0.000 0.423 22 H N 5.235 124.282 119.070 -0.038 0.000 2.609 22 H HA 0.692 5.231 4.556 -0.028 0.000 0.344 22 H C -1.793 173.551 175.328 0.026 0.000 1.040 22 H CA -0.491 55.569 56.048 0.020 0.000 1.216 22 H CB 1.689 31.379 29.762 -0.120 0.000 1.529 22 H HN 0.252 nan 8.280 nan 0.000 0.519 23 V N 5.159 124.744 119.914 -0.548 0.000 2.495 23 V HA 0.663 4.765 4.120 -0.030 0.000 0.298 23 V C 0.725 176.519 176.094 -0.500 0.000 1.031 23 V CA -0.053 62.006 62.300 -0.401 0.000 0.871 23 V CB 1.479 33.155 31.823 -0.246 0.000 0.988 23 V HN 0.978 nan 8.190 nan 0.000 0.432 24 G N 2.473 111.189 108.800 -0.141 0.000 2.667 24 G HA2 0.772 4.714 3.960 -0.030 0.000 0.310 24 G HA3 0.772 4.714 3.960 -0.030 0.000 0.310 24 G C -1.815 173.311 174.900 0.377 0.000 1.259 24 G CA -0.540 44.629 45.100 0.114 0.000 1.019 24 G HN 0.496 nan 8.290 nan 0.000 0.496 25 F N 0.503 120.524 119.950 0.118 0.000 2.573 25 F HA 0.444 4.949 4.527 -0.036 0.000 0.316 25 F C -1.603 174.189 175.800 -0.013 0.000 1.148 25 F CA -1.314 56.696 58.000 0.017 0.000 0.940 25 F CB 2.490 41.471 39.000 -0.030 0.000 1.214 25 F HN 0.358 nan 8.300 nan 0.000 0.448 26 D N 4.825 124.801 120.400 -0.707 0.000 2.427 26 D HA 0.421 5.043 4.640 -0.030 0.000 0.226 26 D C 0.634 176.413 176.300 -0.869 0.000 1.076 26 D CA 0.125 53.800 54.000 -0.542 0.000 0.849 26 D CB 1.865 42.489 40.800 -0.294 0.000 1.052 26 D HN 0.712 nan 8.370 nan 0.000 0.515 27 A N 3.347 125.781 122.820 -0.644 0.000 2.067 27 A HA -0.062 4.240 4.320 -0.030 0.000 0.219 27 A C 2.064 179.476 177.584 -0.287 0.000 1.158 27 A CA 0.832 52.573 52.037 -0.494 0.000 0.661 27 A CB -0.056 18.864 19.000 -0.133 0.000 0.801 27 A HN 0.492 nan 8.150 nan 0.000 0.452 28 V N 0.244 120.020 119.914 -0.229 0.000 2.379 28 V HA -0.163 3.939 4.120 -0.030 0.000 0.245 28 V C 2.835 178.841 176.094 -0.146 0.000 1.044 28 V CA 2.282 64.496 62.300 -0.142 0.000 1.036 28 V CB -0.901 30.860 31.823 -0.104 0.000 0.664 28 V HN 0.811 nan 8.190 nan 0.000 0.453 29 T N -2.683 111.754 114.554 -0.195 0.000 3.081 29 T HA 0.215 4.547 4.350 -0.030 0.000 0.255 29 T C 1.613 176.204 174.700 -0.180 0.000 1.113 29 T CA 0.788 62.794 62.100 -0.157 0.000 1.082 29 T CB 0.337 69.121 68.868 -0.139 0.000 0.939 29 T HN 0.899 nan 8.240 nan 0.000 0.506 30 G N 1.155 109.774 108.800 -0.302 0.000 2.187 30 G HA2 -0.246 3.696 3.960 -0.030 0.000 0.261 30 G HA3 -0.246 3.696 3.960 -0.030 0.000 0.261 30 G C -0.269 174.528 174.900 -0.172 0.000 1.000 30 G CA 0.431 45.387 45.100 -0.241 0.000 0.718 30 G HN 0.677 nan 8.290 nan 0.000 0.519 31 E N -1.209 118.799 120.200 -0.320 0.000 2.244 31 E HA 0.624 4.956 4.350 -0.030 0.000 0.266 31 E C -0.326 176.201 176.600 -0.122 0.000 0.914 31 E CA -1.130 55.182 56.400 -0.147 0.000 0.794 31 E CB 0.979 30.645 29.700 -0.056 0.000 1.210 31 E HN 0.080 nan 8.360 nan 0.000 0.414 32 F N 1.427 121.505 119.950 0.214 0.000 2.484 32 F HA 0.311 4.837 4.527 -0.001 0.000 0.360 32 F C 1.336 177.177 175.800 0.069 0.000 1.101 32 F CA 0.281 58.387 58.000 0.176 0.000 1.251 32 F CB 0.326 39.400 39.000 0.123 0.000 1.132 32 F HN 0.489 nan 8.300 nan 0.000 0.570 33 T N 0.000 114.703 114.554 0.248 0.000 3.816 33 T HA 0.000 4.332 4.350 -0.030 0.000 0.228 33 T CA 0.000 62.188 62.100 0.147 0.000 1.349 33 T CB 0.000 68.942 68.868 0.123 0.000 0.612 33 T HN 0.000 nan 8.240 nan 0.000 0.658