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 1oqe_1_N DATA FIRST_RESID 1 DATA SEQUENCE PTPcVPAEcF DLLVRHcVAc GLLR 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 176.793 177.300 -0.845 0.000 1.155 1 P CA 0.000 62.855 63.100 -0.408 0.000 0.800 1 P CB 0.000 31.552 31.700 -0.246 0.000 0.726 2 T N -0.379 113.861 114.554 -0.523 0.000 4.242 2 T HA 0.204 4.554 4.350 -0.000 0.000 0.288 2 T C -2.251 172.342 174.700 -0.179 0.000 0.931 2 T CA -0.327 61.486 62.100 -0.478 0.000 1.071 2 T CB 0.193 68.842 68.868 -0.366 0.000 1.054 2 T HN 0.237 nan 8.240 nan 0.000 0.481 3 P HA 0.134 nan 4.420 nan 0.000 0.250 3 P C 0.165 177.459 177.300 -0.010 0.000 1.239 3 P CA -0.116 62.951 63.100 -0.054 0.000 0.756 3 P CB -0.686 30.989 31.700 -0.042 0.000 1.013 4 c N -0.222 118.385 118.600 0.011 0.000 2.468 4 c HA -0.091 4.479 4.570 -0.000 0.000 0.389 4 c C 1.163 175.277 174.090 0.041 0.000 1.384 4 c CA -0.162 56.204 56.329 0.062 0.000 1.617 4 c CB -0.567 42.002 42.510 0.099 0.000 2.572 4 c HN 0.089 nan 8.230 nan 0.000 0.592 5 V N 6.456 126.399 119.914 0.047 0.000 2.356 5 V HA 0.159 4.279 4.120 -0.000 0.000 0.258 5 V C -1.765 174.349 176.094 0.033 0.000 1.065 5 V CA -1.002 61.318 62.300 0.033 0.000 0.935 5 V CB 0.263 32.104 31.823 0.030 0.000 1.061 5 V HN 0.784 nan 8.190 nan 0.000 0.484 6 P HA -0.068 nan 4.420 nan 0.000 0.255 6 P C 0.617 177.932 177.300 0.025 0.000 1.132 6 P CA 1.640 64.754 63.100 0.024 0.000 0.766 6 P CB 0.186 31.896 31.700 0.016 0.000 0.715 7 A N 3.332 126.169 122.820 0.028 0.000 4.066 7 A HA -0.106 4.214 4.320 -0.000 0.000 0.179 7 A C 0.103 177.707 177.584 0.034 0.000 1.062 7 A CA -0.088 51.965 52.037 0.026 0.000 1.866 7 A CB -1.372 17.641 19.000 0.022 0.000 0.633 7 A HN 0.507 nan 8.150 nan 0.000 0.649 8 E N 0.417 120.645 120.200 0.046 0.000 2.460 8 E HA 0.421 4.771 4.350 -0.000 0.000 0.249 8 E C -0.596 176.053 176.600 0.082 0.000 0.962 8 E CA -0.454 55.983 56.400 0.062 0.000 0.787 8 E CB 1.216 30.960 29.700 0.074 0.000 1.341 8 E HN 0.424 nan 8.360 nan 0.000 0.407 9 c N 1.671 120.314 118.600 0.071 0.000 2.649 9 c HA 0.225 4.795 4.570 -0.000 0.000 0.377 9 c C 0.480 174.652 174.090 0.137 0.000 1.321 9 c CA -0.420 55.965 56.329 0.093 0.000 2.368 9 c CB -0.371 42.172 42.510 0.055 0.000 2.597 9 c HN 0.664 nan 8.230 nan 0.000 0.678 10 F N 2.853 122.799 119.950 -0.006 0.000 2.405 10 F HA 0.189 4.716 4.527 0.000 0.000 0.358 10 F C 0.624 176.398 175.800 -0.043 0.000 1.151 10 F CA -0.384 57.607 58.000 -0.015 0.000 1.161 10 F CB -0.181 38.817 39.000 -0.002 0.000 1.245 10 F HN 0.561 nan 8.300 nan 0.000 0.545 11 D N 6.290 126.375 120.400 -0.526 0.000 2.358 11 D HA 0.019 4.659 4.640 -0.000 0.000 0.258 11 D C 1.113 176.976 176.300 -0.728 0.000 1.223 11 D CA 0.174 53.874 54.000 -0.500 0.000 0.886 11 D CB 0.910 41.434 40.800 -0.460 0.000 1.120 11 D HN 0.701 nan 8.370 nan 0.000 0.482 12 L N 3.949 124.915 121.223 -0.427 0.000 2.465 12 L HA -0.126 4.214 4.340 -0.000 0.000 0.224 12 L C 2.000 178.729 176.870 -0.234 0.000 1.145 12 L CA 0.034 54.688 54.840 -0.311 0.000 0.834 12 L CB -0.122 41.875 42.059 -0.104 0.000 0.944 12 L HN 0.425 nan 8.230 nan 0.000 0.451 13 L N -0.467 120.615 121.223 -0.235 0.000 2.071 13 L HA -0.036 4.304 4.340 -0.000 0.000 0.201 13 L C 2.150 178.912 176.870 -0.179 0.000 1.076 13 L CA 1.634 56.376 54.840 -0.164 0.000 0.755 13 L CB -0.253 41.724 42.059 -0.136 0.000 0.915 13 L HN -0.056 nan 8.230 nan 0.000 0.445 14 V N -0.780 118.975 119.914 -0.264 0.000 3.380 14 V HA 0.025 4.145 4.120 -0.000 0.000 0.268 14 V C 1.415 177.366 176.094 -0.238 0.000 1.168 14 V CA 0.729 62.878 62.300 -0.252 0.000 1.156 14 V CB -1.038 30.537 31.823 -0.412 0.000 0.785 14 V HN 0.616 nan 8.190 nan 0.000 0.487 15 R N 0.207 120.494 120.500 -0.355 0.000 3.770 15 R HA -0.197 4.143 4.340 -0.000 0.000 0.305 15 R C 0.513 176.725 176.300 -0.147 0.000 1.184 15 R CA 1.160 57.088 56.100 -0.287 0.000 0.823 15 R CB -1.497 28.812 30.300 0.017 0.000 1.285 15 R HN 0.974 nan 8.270 nan 0.000 0.499 16 H N -3.363 115.483 119.070 -0.373 0.000 3.393 16 H HA 0.397 4.953 4.556 -0.000 0.000 0.302 16 H C -0.767 174.559 175.328 -0.003 0.000 1.650 16 H CA -0.571 55.493 56.048 0.026 0.000 1.208 16 H CB 1.216 31.023 29.762 0.075 0.000 1.770 16 H HN 0.057 nan 8.280 nan 0.000 0.662 17 c N 2.306 121.149 118.600 0.405 0.000 2.246 17 c HA 0.560 5.130 4.570 -0.000 0.000 0.329 17 c C 0.473 174.683 174.090 0.200 0.000 1.221 17 c CA -0.574 55.909 56.329 0.257 0.000 1.697 17 c CB -0.316 42.343 42.510 0.248 0.000 2.312 17 c HN 0.358 nan 8.230 nan 0.000 0.509 18 V N 2.974 122.914 119.914 0.044 0.000 2.732 18 V HA 0.636 4.756 4.120 -0.000 0.000 0.310 18 V C 0.732 176.846 176.094 0.034 0.000 1.053 18 V CA -0.548 61.768 62.300 0.028 0.000 0.957 18 V CB 1.643 33.428 31.823 -0.063 0.000 1.018 18 V HN 1.000 nan 8.190 nan 0.000 0.452 19 A N 1.823 124.664 122.820 0.034 0.000 2.553 19 A HA 0.024 4.344 4.320 -0.000 0.000 0.258 19 A C 1.513 179.106 177.584 0.015 0.000 1.069 19 A CA 0.166 52.219 52.037 0.027 0.000 0.767 19 A CB -0.796 18.218 19.000 0.022 0.000 0.997 19 A HN 1.103 nan 8.150 nan 0.000 0.512 20 c N 2.733 121.344 118.600 0.019 0.000 2.400 20 c HA -0.266 4.304 4.570 -0.000 0.000 0.278 20 c C 2.796 176.888 174.090 0.004 0.000 1.183 20 c CA 1.348 57.685 56.329 0.013 0.000 1.837 20 c CB -1.779 40.741 42.510 0.018 0.000 2.129 20 c HN 1.040 nan 8.230 nan 0.000 0.485 21 G N 0.954 109.758 108.800 0.005 0.000 2.599 21 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.219 21 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.219 21 G C 1.265 176.162 174.900 -0.004 0.000 1.193 21 G CA 1.141 46.242 45.100 0.002 0.000 0.778 21 G HN 0.435 nan 8.290 nan 0.000 0.589 22 L N 0.064 121.283 121.223 -0.007 0.000 2.197 22 L HA 0.009 4.349 4.340 -0.000 0.000 0.215 22 L C 1.582 178.438 176.870 -0.024 0.000 1.095 22 L CA 1.014 55.844 54.840 -0.016 0.000 0.764 22 L CB -1.316 40.731 42.059 -0.020 0.000 0.897 22 L HN 0.205 nan 8.230 nan 0.000 0.436 23 L N 1.122 122.330 121.223 -0.025 0.000 2.417 23 L HA 0.236 4.576 4.340 -0.000 0.000 0.258 23 L C 1.041 177.901 176.870 -0.017 0.000 1.088 23 L CA -0.533 54.290 54.840 -0.029 0.000 0.975 23 L CB 0.312 42.347 42.059 -0.040 0.000 1.341 23 L HN 0.263 nan 8.230 nan 0.000 0.431 24 R N 0.000 120.491 120.500 -0.014 0.000 2.786 24 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 24 R CA 0.000 56.095 56.100 -0.009 0.000 0.921 24 R CB 0.000 30.295 30.300 -0.009 0.000 0.687 24 R HN 0.000 nan 8.270 nan 0.000 0.535