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 1o9a_1_B DATA FIRST_RESID 13 DATA SEQUENCE STTEVEDSKP KLSIHFDNEW PKED 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 S HA 0.000 4.470 4.470 0.000 0.000 0.327 13 S C 0.000 174.600 174.600 0.000 0.000 1.055 13 S CA 0.000 58.200 58.200 0.000 0.000 1.107 13 S CB 0.000 63.200 63.200 0.000 0.000 0.593 14 T N 4.396 118.950 114.554 0.000 0.000 2.985 14 T HA 0.275 4.625 4.350 0.000 0.000 0.315 14 T C 0.116 174.816 174.700 0.000 0.000 1.001 14 T CA -0.092 62.008 62.100 0.000 0.000 1.016 14 T CB 1.010 69.878 68.868 0.000 0.000 0.993 14 T HN -0.004 8.236 8.240 0.000 0.000 0.454 15 T N 5.683 120.237 114.554 0.000 0.000 2.903 15 T HA -0.006 4.344 4.350 0.000 0.000 0.314 15 T C -0.281 174.419 174.700 0.000 0.000 1.078 15 T CA 0.292 62.392 62.100 0.000 0.000 1.114 15 T CB 1.043 69.911 68.868 0.000 0.000 0.987 15 T HN 0.021 8.262 8.240 0.000 0.000 0.548 16 E N 2.062 122.263 120.200 0.000 0.000 3.823 16 E HA 0.063 4.413 4.350 0.000 0.000 0.225 16 E C -1.086 175.514 176.600 0.000 0.000 1.257 16 E CA 0.020 56.420 56.400 0.000 0.000 1.684 16 E CB 0.918 30.618 29.700 0.000 0.000 1.550 16 E HN 0.317 8.677 8.360 0.000 0.000 0.709 17 V N 0.261 120.175 119.914 0.001 0.000 3.585 17 V HA -0.176 3.944 4.120 0.001 0.000 0.489 17 V C -0.062 176.033 176.094 0.001 0.000 0.682 17 V CA 0.770 63.070 62.300 0.001 0.000 2.013 17 V CB -0.001 31.823 31.823 0.001 0.000 2.442 17 V HN -0.166 8.025 8.190 0.001 0.000 0.504 18 E N 3.593 123.793 120.200 0.001 0.000 2.501 18 E HA -0.012 4.338 4.350 0.001 0.000 0.201 18 E C -0.622 175.979 176.600 0.001 0.000 1.016 18 E CA -0.551 55.849 56.400 0.001 0.000 0.920 18 E CB 0.626 30.326 29.700 0.001 0.000 1.023 18 E HN 0.261 8.622 8.360 0.001 0.000 0.474 19 D N -0.210 120.191 120.400 0.001 0.000 3.831 19 D HA -0.185 4.456 4.640 0.001 0.000 0.276 19 D C -0.431 175.870 176.300 0.002 0.000 2.100 19 D CA 1.008 55.009 54.000 0.001 0.000 1.140 19 D CB -0.232 40.568 40.800 0.001 0.000 0.949 19 D HN -0.256 8.045 8.370 0.001 0.070 1.144 20 S N -0.113 115.589 115.700 0.002 0.000 4.736 20 S HA 0.035 4.507 4.470 0.003 0.000 0.170 20 S C -1.165 173.437 174.600 0.004 0.000 1.074 20 S CA 0.648 58.850 58.200 0.003 0.000 1.250 20 S CB 1.286 64.488 63.200 0.004 0.000 1.772 20 S HN -0.142 8.169 8.310 0.002 0.000 0.633 21 K N 1.132 121.535 120.400 0.004 0.000 3.088 21 K HA 0.378 4.700 4.320 0.004 0.000 0.193 21 K C -2.771 173.831 176.600 0.004 0.000 1.176 21 K CA -1.842 54.447 56.287 0.005 0.000 0.907 21 K CB -1.210 31.294 32.500 0.007 0.000 1.139 21 K HN -0.282 7.970 8.250 0.004 0.000 0.597 22 P HA -0.056 4.364 4.420 0.001 0.000 0.257 22 P C -0.561 176.739 177.300 0.000 0.000 1.269 22 P CA 0.367 63.468 63.100 0.001 0.000 1.122 22 P CB -0.882 30.818 31.700 -0.000 0.000 1.285 23 K N 0.690 121.091 120.400 0.001 0.000 1.394 23 K HA -0.359 3.962 4.320 0.002 0.000 0.710 23 K C -2.059 174.541 176.600 0.001 0.000 1.860 23 K CA 0.930 57.217 56.287 0.001 0.000 1.178 23 K CB 0.226 32.724 32.500 -0.002 0.000 2.111 23 K HN 0.001 8.253 8.250 0.002 0.000 0.526 24 L N -0.626 120.596 121.223 -0.001 0.000 2.847 24 L HA 0.295 4.630 4.340 -0.007 0.000 0.261 24 L C -1.442 175.422 176.870 -0.010 0.000 0.926 24 L CA 0.525 55.364 54.840 -0.002 0.000 1.010 24 L CB 1.373 43.438 42.059 0.010 0.000 1.538 24 L HN -0.018 8.210 8.230 -0.002 0.000 0.465 25 S N 5.140 120.824 115.700 -0.026 0.000 2.605 25 S HA 0.402 4.848 4.470 -0.040 0.000 0.308 25 S C -0.765 173.785 174.600 -0.083 0.000 1.113 25 S CA -0.573 57.599 58.200 -0.047 0.000 1.049 25 S CB 0.952 64.123 63.200 -0.047 0.000 1.001 25 S HN -0.051 8.243 8.310 -0.027 0.000 0.480 26 I N 3.297 123.794 120.570 -0.123 0.000 3.830 26 I HA 0.347 4.371 4.170 -0.244 0.000 0.272 26 I C -0.017 175.961 176.117 -0.231 0.000 1.333 26 I CA -0.880 60.262 61.300 -0.263 0.000 1.006 26 I CB 0.693 38.385 38.000 -0.513 0.000 1.472 26 I HN 0.515 8.676 8.210 -0.083 0.000 0.604 27 H N -0.408 118.407 119.070 -0.426 0.000 3.385 27 H HA 0.211 4.702 4.556 -0.109 0.000 0.205 27 H C -1.789 173.414 175.328 -0.208 0.000 1.317 27 H CA -0.770 55.146 56.048 -0.221 0.000 1.289 27 H CB 0.461 30.134 29.762 -0.148 0.000 2.427 27 H HN -0.045 7.840 8.280 -0.658 0.000 0.522 28 F N 1.938 121.961 119.950 0.122 0.000 2.602 28 F HA -0.136 4.419 4.527 0.046 0.000 0.385 28 F C 0.519 176.355 175.800 0.061 0.000 1.063 28 F CA 0.643 58.682 58.000 0.065 0.000 1.233 28 F CB 0.546 39.567 39.000 0.035 0.000 1.067 28 F HN -0.274 7.912 8.300 -0.190 0.000 0.564 29 D N 3.621 124.121 120.400 0.167 0.000 2.780 29 D HA 0.113 4.784 4.640 0.051 0.000 0.242 29 D C -1.423 174.865 176.300 -0.020 0.000 1.135 29 D CA -0.483 53.543 54.000 0.043 0.000 0.859 29 D CB 1.065 41.850 40.800 -0.025 0.000 1.530 29 D HN 0.059 8.524 8.370 0.159 0.000 0.493 30 N N 1.204 119.835 118.700 -0.116 0.000 2.446 30 N HA 0.045 4.705 4.740 -0.133 0.000 0.272 30 N C -1.238 174.044 175.510 -0.380 0.000 1.127 30 N CA 0.878 53.829 53.050 -0.166 0.000 0.896 30 N CB 2.143 40.581 38.487 -0.080 0.000 1.658 30 N HN 0.052 8.338 8.380 -0.156 0.000 0.483 31 E N 1.958 121.940 120.200 -0.362 0.000 2.421 31 E HA 0.027 3.818 4.350 -0.931 0.000 0.253 31 E C -0.470 175.857 176.600 -0.454 0.000 1.277 31 E CA -0.176 55.886 56.400 -0.563 0.000 0.968 31 E CB 0.981 30.502 29.700 -0.298 0.000 1.040 31 E HN 0.133 8.356 8.360 -0.229 0.000 0.512 32 W N -0.484 120.824 121.300 0.013 0.000 2.315 32 W HA 0.266 4.932 4.660 0.011 0.000 0.316 32 W C -1.415 175.108 176.519 0.008 0.000 1.211 32 W CA -2.454 54.897 57.345 0.010 0.000 1.201 32 W CB 0.018 29.484 29.460 0.009 0.000 1.184 32 W HN 0.008 7.838 8.180 -0.583 0.000 0.544 33 P HA 0.115 4.589 4.420 0.090 0.000 0.263 33 P C -1.262 176.107 177.300 0.114 0.000 1.601 33 P CA -0.059 63.116 63.100 0.126 0.000 1.161 33 P CB -0.779 30.980 31.700 0.098 0.000 1.730 34 K N 2.082 122.547 120.400 0.109 0.000 2.454 34 K HA 0.171 4.529 4.320 0.063 0.000 0.279 34 K C -1.385 175.255 176.600 0.066 0.000 1.020 34 K CA -0.882 55.456 56.287 0.084 0.000 0.850 34 K CB 2.102 34.661 32.500 0.098 0.000 1.529 34 K HN -0.534 7.781 8.250 0.108 0.000 0.390 35 E N 0.494 120.726 120.200 0.053 0.000 2.937 35 E HA -0.266 4.105 4.350 0.035 0.000 0.152 35 E C -1.340 175.279 176.600 0.032 0.000 1.769 35 E CA 0.319 56.743 56.400 0.041 0.000 0.688 35 E CB -0.324 29.404 29.700 0.048 0.000 1.091 35 E HN -0.010 8.380 8.360 0.050 0.000 0.362 36 D N 0.000 120.415 120.400 0.025 0.000 6.856 36 D HA 0.000 4.652 4.640 0.020 0.000 0.175 36 D CA 0.000 54.012 54.000 0.020 0.000 0.868 36 D CB 0.000 40.811 40.800 0.018 0.000 0.688 36 D HN 0.000 8.385 8.370 0.025 0.000 0.683