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 1izl_1_F DATA FIRST_RESID 13 DATA SEQUENCE PIFTVRWVAV HTLAVPTIFF LGAIAAMQFI 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 13 P HA 0.000 nan 4.420 nan 0.000 0.216 13 P C 0.000 177.317 177.300 0.028 0.000 1.155 13 P CA 0.000 63.120 63.100 0.033 0.000 0.800 13 P CB 0.000 31.730 31.700 0.051 0.000 0.726 14 I N -2.544 118.045 120.570 0.032 0.000 5.221 14 I HA 0.424 4.594 4.170 -0.000 0.000 0.332 14 I C 1.819 177.952 176.117 0.026 0.000 1.170 14 I CA 1.158 62.474 61.300 0.027 0.000 1.501 14 I CB -0.511 37.507 38.000 0.029 0.000 1.706 14 I HN 0.473 nan 8.210 nan 0.000 0.564 15 F N 0.827 120.797 119.950 0.033 0.000 2.935 15 F HA -0.121 4.406 4.527 -0.000 0.000 0.317 15 F C 1.644 177.459 175.800 0.025 0.000 0.699 15 F CA 2.858 60.875 58.000 0.028 0.000 1.127 15 F CB -2.401 36.611 39.000 0.020 0.000 1.491 15 F HN 2.160 nan 8.300 nan 0.000 0.337 16 T N -3.944 110.627 114.554 0.028 0.000 2.964 16 T HA 0.752 5.102 4.350 -0.000 0.000 0.249 16 T C 2.353 177.073 174.700 0.033 0.000 1.000 16 T CA 2.330 64.445 62.100 0.025 0.000 0.992 16 T CB 0.027 68.907 68.868 0.019 0.000 1.087 16 T HN 2.410 nan 8.240 nan 0.000 0.489 17 V N -1.197 118.744 119.914 0.045 0.000 4.905 17 V HA 0.554 4.674 4.120 -0.000 0.000 0.134 17 V C 2.051 178.201 176.094 0.094 0.000 1.269 17 V CA 2.072 64.408 62.300 0.061 0.000 1.048 17 V CB -0.647 31.203 31.823 0.045 0.000 1.229 17 V HN 0.969 nan 8.190 nan 0.000 0.644 18 R N -1.156 119.389 120.500 0.076 0.000 2.921 18 R HA -0.396 3.944 4.340 -0.000 0.000 0.193 18 R C 2.165 178.537 176.300 0.121 0.000 0.860 18 R CA 3.173 59.328 56.100 0.092 0.000 1.474 18 R CB -2.762 27.610 30.300 0.120 0.000 0.643 18 R HN 1.934 nan 8.270 nan 0.000 0.634 19 W N 1.773 123.073 121.300 -0.001 0.000 2.381 19 W HA 0.312 4.972 4.660 0.000 0.000 0.301 19 W C 1.771 178.289 176.519 -0.001 0.000 1.205 19 W CA 2.435 59.779 57.345 -0.000 0.000 1.285 19 W CB -0.585 28.875 29.460 0.000 0.000 1.133 19 W HN 1.085 nan 8.180 nan 0.000 0.521 20 V N 1.781 121.857 119.914 0.271 0.000 2.324 20 V HA 0.419 4.539 4.120 -0.000 0.000 0.244 20 V C 0.681 176.817 176.094 0.070 0.000 1.144 20 V CA 1.388 63.788 62.300 0.166 0.000 1.158 20 V CB -0.472 31.427 31.823 0.127 0.000 1.254 20 V HN 0.164 nan 8.190 nan 0.000 0.492 21 A N 2.931 125.766 122.820 0.024 0.000 1.519 21 A HA 0.445 4.765 4.320 -0.000 0.000 0.210 21 A C 1.699 179.263 177.584 -0.033 0.000 1.889 21 A CA 1.279 53.309 52.037 -0.012 0.000 1.478 21 A CB -0.353 18.630 19.000 -0.030 0.000 1.432 21 A HN 1.650 nan 8.150 nan 0.000 0.340 22 V N -0.240 119.631 119.914 -0.071 0.000 2.667 22 V HA 0.065 4.185 4.120 -0.000 0.000 0.252 22 V C 2.308 178.382 176.094 -0.032 0.000 1.065 22 V CA 3.140 65.394 62.300 -0.077 0.000 1.083 22 V CB -2.050 29.687 31.823 -0.144 0.000 0.692 22 V HN 0.997 nan 8.190 nan 0.000 0.468 23 H N -0.845 118.226 119.070 0.002 0.000 2.524 23 H HA 0.110 4.666 4.556 -0.000 0.000 0.282 23 H C 2.276 177.616 175.328 0.020 0.000 1.016 23 H CA 2.411 58.479 56.048 0.032 0.000 1.270 23 H CB -0.935 28.872 29.762 0.075 0.000 1.394 23 H HN 0.704 nan 8.280 nan 0.000 0.568 24 T N -0.326 114.232 114.554 0.008 0.000 2.857 24 T HA 0.197 4.547 4.350 -0.000 0.000 0.266 24 T C 2.555 177.248 174.700 -0.012 0.000 1.048 24 T CA 2.898 64.998 62.100 -0.001 0.000 1.139 24 T CB -0.688 68.177 68.868 -0.006 0.000 0.874 24 T HN 0.884 nan 8.240 nan 0.000 0.455 25 L N 0.311 121.524 121.223 -0.016 0.000 2.307 25 L HA 0.781 5.121 4.340 -0.000 0.000 0.211 25 L C 2.929 179.793 176.870 -0.009 0.000 1.099 25 L CA 1.531 56.359 54.840 -0.020 0.000 0.816 25 L CB -1.505 40.540 42.059 -0.025 0.000 0.952 25 L HN 0.654 nan 8.230 nan 0.000 0.455 26 A N -0.474 122.346 122.820 -0.000 0.000 2.209 26 A HA 0.340 4.660 4.320 -0.000 0.000 0.212 26 A C 2.359 179.958 177.584 0.025 0.000 1.158 26 A CA 1.364 53.409 52.037 0.013 0.000 0.742 26 A CB -0.989 18.021 19.000 0.017 0.000 0.790 26 A HN 1.279 nan 8.150 nan 0.000 0.472 27 V N -0.696 119.229 119.914 0.020 0.000 2.759 27 V HA 0.009 4.129 4.120 -0.000 0.000 0.256 27 V C 0.715 176.839 176.094 0.050 0.000 1.080 27 V CA 2.292 64.610 62.300 0.030 0.000 1.101 27 V CB -1.732 30.098 31.823 0.012 0.000 0.698 27 V HN 0.404 nan 8.190 nan 0.000 0.477 28 P HA 0.095 nan 4.420 nan 0.000 0.242 28 P C 1.521 178.892 177.300 0.119 0.000 1.197 28 P CA 2.215 65.356 63.100 0.068 0.000 0.765 28 P CB -0.681 31.027 31.700 0.013 0.000 0.936 29 T N -1.621 112.983 114.554 0.084 0.000 2.942 29 T HA 0.178 4.528 4.350 -0.000 0.000 0.265 29 T C 1.912 176.659 174.700 0.079 0.000 1.062 29 T CA 1.897 64.040 62.100 0.071 0.000 1.139 29 T CB -0.728 68.168 68.868 0.048 0.000 0.883 29 T HN 0.199 nan 8.240 nan 0.000 0.468 30 I N -0.754 119.874 120.570 0.096 0.000 2.852 30 I HA 0.437 4.607 4.170 -0.000 0.000 0.264 30 I C 2.400 178.582 176.117 0.109 0.000 1.179 30 I CA 0.699 62.049 61.300 0.084 0.000 1.480 30 I CB -1.209 36.838 38.000 0.078 0.000 1.111 30 I HN 0.478 nan 8.210 nan 0.000 0.441 31 F N 1.347 121.300 119.950 0.005 0.000 2.234 31 F HA 0.019 4.546 4.527 -0.000 0.000 0.299 31 F C 2.383 178.185 175.800 0.003 0.000 1.087 31 F CA 2.261 60.263 58.000 0.004 0.000 1.340 31 F CB -0.333 38.669 39.000 0.003 0.000 1.031 31 F HN 0.327 nan 8.300 nan 0.000 0.500 32 F N -0.615 119.393 119.950 0.097 0.000 2.743 32 F HA 0.324 4.851 4.527 -0.000 0.000 0.297 32 F C 2.177 177.958 175.800 -0.032 0.000 1.131 32 F CA 0.904 58.913 58.000 0.015 0.000 1.426 32 F CB -1.427 37.619 39.000 0.076 0.000 1.116 32 F HN 0.132 nan 8.300 nan 0.000 0.583 33 L N -0.069 121.140 121.223 -0.023 0.000 2.209 33 L HA 0.410 4.750 4.340 -0.000 0.000 0.207 33 L C 2.541 179.378 176.870 -0.056 0.000 1.094 33 L CA 1.922 56.747 54.840 -0.026 0.000 0.790 33 L CB -1.631 40.426 42.059 -0.003 0.000 0.932 33 L HN 0.423 nan 8.230 nan 0.000 0.447 34 G N -1.539 107.203 108.800 -0.096 0.000 2.492 34 G HA2 0.198 4.158 3.960 -0.000 0.000 0.214 34 G HA3 0.198 4.158 3.960 -0.000 0.000 0.214 34 G C 1.808 176.617 174.900 -0.151 0.000 1.147 34 G CA 1.092 46.123 45.100 -0.115 0.000 0.809 34 G HN 0.830 nan 8.290 nan 0.000 0.533 35 A N 0.486 123.173 122.820 -0.222 0.000 2.066 35 A HA 0.347 4.667 4.320 -0.000 0.000 0.218 35 A C 2.476 179.990 177.584 -0.117 0.000 1.157 35 A CA 1.562 53.471 52.037 -0.214 0.000 0.670 35 A CB -0.433 18.383 19.000 -0.307 0.000 0.804 35 A HN 0.803 nan 8.150 nan 0.000 0.453 36 I N -2.001 118.516 120.570 -0.088 0.000 3.226 36 I HA 0.498 4.668 4.170 -0.000 0.000 0.277 36 I C 2.333 178.424 176.117 -0.044 0.000 1.243 36 I CA 1.586 62.855 61.300 -0.052 0.000 1.459 36 I CB -1.345 36.633 38.000 -0.036 0.000 1.093 36 I HN 0.470 nan 8.210 nan 0.000 0.453 37 A N -0.296 122.493 122.820 -0.051 0.000 2.195 37 A HA 0.575 4.895 4.320 -0.000 0.000 0.210 37 A C 2.382 179.942 177.584 -0.040 0.000 1.165 37 A CA 1.159 53.173 52.037 -0.039 0.000 0.806 37 A CB -0.401 18.577 19.000 -0.036 0.000 0.847 37 A HN 1.108 nan 8.150 nan 0.000 0.482 38 A N -1.353 121.435 122.820 -0.052 0.000 2.044 38 A HA 0.378 4.698 4.320 -0.000 0.000 0.213 38 A C 2.132 179.693 177.584 -0.038 0.000 1.169 38 A CA 1.560 53.569 52.037 -0.048 0.000 0.724 38 A CB -0.387 18.575 19.000 -0.064 0.000 0.840 38 A HN 0.932 nan 8.150 nan 0.000 0.463 39 M N -1.752 117.824 119.600 -0.039 0.000 2.441 39 M HA 0.379 4.859 4.480 -0.000 0.000 0.244 39 M C 2.023 178.309 176.300 -0.022 0.000 1.122 39 M CA 1.635 56.917 55.300 -0.029 0.000 1.041 39 M CB -1.584 30.998 32.600 -0.030 0.000 1.438 39 M HN 0.746 nan 8.290 nan 0.000 0.484 40 Q N -1.550 118.237 119.800 -0.022 0.000 2.391 40 Q HA 0.430 4.769 4.340 -0.000 0.000 0.211 40 Q C 2.032 178.023 176.000 -0.015 0.000 0.908 40 Q CA 1.380 57.172 55.803 -0.017 0.000 0.920 40 Q CB -1.179 27.549 28.738 -0.017 0.000 1.056 40 Q HN 1.396 nan 8.270 nan 0.000 0.523 41 F N 0.071 120.011 119.950 -0.017 0.000 2.446 41 F HA 0.611 5.138 4.527 -0.000 0.000 0.292 41 F C 1.543 177.335 175.800 -0.013 0.000 1.096 41 F CA 0.488 58.479 58.000 -0.014 0.000 1.438 41 F CB -0.390 38.600 39.000 -0.016 0.000 1.107 41 F HN 0.559 nan 8.300 nan 0.000 0.546 42 I N 0.000 120.561 120.570 -0.015 0.000 2.984 42 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 42 I CA 0.000 61.292 61.300 -0.012 0.000 1.566 42 I CB 0.000 37.992 38.000 -0.014 0.000 1.214 42 I HN 0.000 nan 8.210 nan 0.000 0.494