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 6ins_1_F DATA FIRST_RESID 1 DATA SEQUENCE GIVEQcCTSI cSLYQLENYC NRGFFYTPK 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.947 3.960 -0.022 0.000 0.244 1 G C 0.000 174.913 174.900 0.022 0.000 0.946 1 G CA 0.000 45.122 45.100 0.037 0.000 0.502 2 I N 1.278 121.762 120.570 -0.144 0.000 2.500 2 I HA 0.075 4.232 4.170 -0.022 0.000 0.252 2 I C 2.354 178.395 176.117 -0.126 0.000 1.142 2 I CA 1.017 62.140 61.300 -0.295 0.000 1.451 2 I CB 0.138 37.660 38.000 -0.798 0.000 1.093 2 I HN 0.042 nan 8.210 nan 0.000 0.430 3 V N 0.807 120.655 119.914 -0.109 0.000 2.221 3 V HA -0.277 3.830 4.120 -0.022 0.000 0.240 3 V C 2.283 178.369 176.094 -0.014 0.000 1.041 3 V CA 2.153 64.428 62.300 -0.043 0.000 0.991 3 V CB -0.880 30.919 31.823 -0.040 0.000 0.634 3 V HN 0.428 nan 8.190 nan 0.000 0.450 4 E N -0.230 119.964 120.200 -0.010 0.000 2.483 4 E HA -0.305 4.032 4.350 -0.022 0.000 0.205 4 E C 1.934 178.544 176.600 0.017 0.000 1.075 4 E CA 1.513 57.917 56.400 0.006 0.000 0.889 4 E CB 0.080 29.785 29.700 0.008 0.000 0.816 4 E HN 0.824 nan 8.360 nan 0.000 0.567 5 Q N -2.659 117.154 119.800 0.021 0.000 2.215 5 Q HA 0.078 4.405 4.340 -0.022 0.000 0.257 5 Q C 1.640 177.661 176.000 0.036 0.000 0.792 5 Q CA 0.151 55.976 55.803 0.036 0.000 0.958 5 Q CB -0.015 28.758 28.738 0.058 0.000 1.158 5 Q HN 0.157 nan 8.270 nan 0.000 0.490 6 c N -0.277 118.339 118.600 0.026 0.000 2.735 6 c HA 0.315 4.872 4.570 -0.022 0.000 0.271 6 c C 2.327 176.424 174.090 0.012 0.000 1.281 6 c CA 0.066 56.410 56.329 0.024 0.000 1.719 6 c CB -0.423 42.100 42.510 0.023 0.000 2.024 6 c HN 0.817 nan 8.230 nan 0.000 0.566 7 C N 0.263 119.569 119.300 0.009 0.000 2.598 7 C HA 0.049 4.496 4.460 -0.022 0.000 0.291 7 C C 2.791 177.787 174.990 0.010 0.000 1.437 7 C CA 1.183 60.206 59.018 0.009 0.000 1.864 7 C CB -0.965 26.782 27.740 0.012 0.000 2.068 7 C HN 0.504 nan 8.230 nan 0.000 0.618 8 T N 1.054 115.614 114.554 0.010 0.000 3.051 8 T HA 0.085 4.422 4.350 -0.022 0.000 0.269 8 T C 0.756 175.463 174.700 0.012 0.000 1.127 8 T CA 1.012 63.118 62.100 0.010 0.000 1.107 8 T CB -0.116 68.758 68.868 0.010 0.000 0.898 8 T HN 0.561 nan 8.240 nan 0.000 0.517 9 S N -0.919 114.790 115.700 0.015 0.000 2.998 9 S HA 0.702 5.159 4.470 -0.022 0.000 0.323 9 S C -0.958 173.654 174.600 0.019 0.000 1.141 9 S CA -0.832 57.378 58.200 0.017 0.000 0.873 9 S CB 1.462 64.675 63.200 0.022 0.000 1.315 9 S HN 0.128 nan 8.310 nan 0.000 0.637 10 I N 0.637 121.220 120.570 0.022 0.000 2.608 10 I HA 0.503 4.659 4.170 -0.022 0.000 0.295 10 I C -1.050 175.088 176.117 0.034 0.000 1.049 10 I CA -0.441 60.873 61.300 0.023 0.000 1.063 10 I CB 1.839 39.850 38.000 0.018 0.000 1.248 10 I HN 0.462 nan 8.210 nan 0.000 0.424 11 c N 2.846 121.469 118.600 0.038 0.000 2.614 11 c HA 0.687 5.244 4.570 -0.022 0.000 0.320 11 c C 0.174 174.295 174.090 0.052 0.000 1.200 11 c CA -0.448 55.914 56.329 0.055 0.000 1.700 11 c CB 1.895 44.445 42.510 0.067 0.000 2.275 11 c HN 0.838 nan 8.230 nan 0.000 0.492 12 S N 2.214 117.958 115.700 0.074 0.000 2.501 12 S HA 0.472 4.928 4.470 -0.022 0.000 0.301 12 S C 0.807 175.450 174.600 0.072 0.000 1.096 12 S CA -0.654 57.595 58.200 0.082 0.000 1.063 12 S CB 0.898 64.180 63.200 0.138 0.000 1.042 12 S HN 0.834 nan 8.310 nan 0.000 0.494 13 L N 1.550 122.771 121.223 -0.004 0.000 2.201 13 L HA -0.330 3.997 4.340 -0.022 0.000 0.233 13 L C 1.881 178.682 176.870 -0.115 0.000 1.115 13 L CA 2.288 57.066 54.840 -0.105 0.000 0.840 13 L CB -0.684 41.261 42.059 -0.190 0.000 0.924 13 L HN 0.912 nan 8.230 nan 0.000 0.450 14 Y N -0.083 120.213 120.300 -0.008 0.000 2.002 14 Y HA -0.425 4.112 4.550 -0.021 0.000 0.268 14 Y C 2.817 178.704 175.900 -0.022 0.000 1.177 14 Y CA 2.478 60.570 58.100 -0.014 0.000 1.111 14 Y CB -0.818 37.636 38.460 -0.010 0.000 0.952 14 Y HN 0.350 nan 8.280 nan 0.000 0.491 15 Q N -0.491 119.417 119.800 0.180 0.000 2.096 15 Q HA -0.200 4.126 4.340 -0.022 0.000 0.204 15 Q C 2.338 178.386 176.000 0.080 0.000 0.982 15 Q CA 1.663 57.527 55.803 0.102 0.000 0.850 15 Q CB -0.381 28.424 28.738 0.111 0.000 0.901 15 Q HN 0.506 nan 8.270 nan 0.000 0.422 16 L N 0.229 121.510 121.223 0.095 0.000 2.131 16 L HA -0.187 4.139 4.340 -0.022 0.000 0.210 16 L C 2.036 178.937 176.870 0.052 0.000 1.092 16 L CA 1.050 55.962 54.840 0.120 0.000 0.759 16 L CB -0.221 41.859 42.059 0.036 0.000 0.903 16 L HN 0.242 nan 8.230 nan 0.000 0.435 17 E N 0.069 120.256 120.200 -0.021 0.000 2.347 17 E HA -0.153 4.184 4.350 -0.022 0.000 0.196 17 E C 1.543 178.084 176.600 -0.099 0.000 1.008 17 E CA 0.387 56.758 56.400 -0.048 0.000 0.852 17 E CB -0.006 29.661 29.700 -0.055 0.000 0.783 17 E HN 0.523 nan 8.360 nan 0.000 0.505 18 N N -0.583 117.987 118.700 -0.218 0.000 2.519 18 N HA -0.150 4.576 4.740 -0.022 0.000 0.186 18 N C 0.345 175.539 175.510 -0.527 0.000 1.062 18 N CA 0.693 53.516 53.050 -0.377 0.000 0.910 18 N CB 0.107 38.283 38.487 -0.518 0.000 0.958 18 N HN 0.241 nan 8.380 nan 0.000 0.445 19 Y N -0.598 119.629 120.300 -0.122 0.000 2.485 19 Y HA 0.294 4.832 4.550 -0.021 0.000 0.260 19 Y C 0.508 176.177 175.900 -0.386 0.000 1.173 19 Y CA -0.976 56.830 58.100 -0.489 0.000 1.252 19 Y CB -0.320 37.772 38.460 -0.614 0.000 1.123 19 Y HN -0.004 nan 8.280 nan 0.000 0.524 20 C N 1.345 120.633 119.300 -0.020 0.000 2.534 20 C HA 0.131 4.577 4.460 -0.022 0.000 0.385 20 C C 1.616 176.719 174.990 0.188 0.000 1.264 20 C CA -0.703 58.374 59.018 0.100 0.000 2.342 20 C CB 0.717 28.508 27.740 0.083 0.000 2.564 20 C HN 0.483 nan 8.230 nan 0.000 0.603 21 N N 0.616 119.453 118.700 0.228 0.000 2.124 21 N HA 0.005 4.731 4.740 -0.022 0.000 0.188 21 N C 1.234 176.834 175.510 0.151 0.000 1.045 21 N CA 1.009 54.209 53.050 0.250 0.000 0.846 21 N CB -0.150 38.450 38.487 0.188 0.000 1.020 21 N HN 0.702 nan 8.380 nan 0.000 0.432 22 R N -2.380 118.158 120.500 0.063 0.000 2.133 22 R HA -0.079 4.248 4.340 -0.022 0.000 0.255 22 R C 0.741 177.091 176.300 0.084 0.000 0.609 22 R CA 0.496 56.639 56.100 0.071 0.000 1.629 22 R CB -1.481 28.868 30.300 0.080 0.000 1.336 22 R HN 0.505 nan 8.270 nan 0.000 0.467 23 G N 0.519 109.391 108.800 0.120 0.000 2.566 23 G HA2 0.156 4.103 3.960 -0.022 0.000 0.599 23 G HA3 0.156 4.103 3.960 -0.022 0.000 0.599 23 G C -0.661 174.374 174.900 0.226 0.000 1.292 23 G CA -0.220 44.942 45.100 0.102 0.000 0.922 23 G HN 0.766 nan 8.290 nan 0.000 0.514 24 F N -2.291 117.695 119.950 0.060 0.000 2.779 24 F HA 0.855 5.367 4.527 -0.025 0.000 0.316 24 F C -0.875 174.990 175.800 0.108 0.000 1.164 24 F CA -1.777 56.235 58.000 0.020 0.000 0.924 24 F CB 1.062 40.035 39.000 -0.044 0.000 1.348 24 F HN 1.256 nan 8.300 nan 0.000 0.467 25 F N 0.836 120.966 119.950 0.299 0.000 2.529 25 F HA 0.724 5.240 4.527 -0.018 0.000 0.320 25 F C -1.940 174.072 175.800 0.354 0.000 1.118 25 F CA -1.684 56.419 58.000 0.172 0.000 0.915 25 F CB 1.311 40.383 39.000 0.120 0.000 1.161 25 F HN 0.709 nan 8.300 nan 0.000 0.445 26 Y N 2.267 122.723 120.300 0.260 0.000 2.328 26 Y HA 0.676 5.223 4.550 -0.005 0.000 0.336 26 Y C -1.128 174.865 175.900 0.154 0.000 0.960 26 Y CA -0.746 57.456 58.100 0.169 0.000 1.134 26 Y CB 1.996 40.578 38.460 0.204 0.000 1.166 26 Y HN 0.806 nan 8.280 nan 0.000 0.464 27 T N 8.618 122.899 114.554 -0.455 0.000 3.038 27 T HA 0.240 4.577 4.350 -0.022 0.000 0.344 27 T C -2.911 171.477 174.700 -0.520 0.000 1.054 27 T CA -1.364 60.538 62.100 -0.330 0.000 1.092 27 T CB 0.912 69.781 68.868 0.002 0.000 1.031 27 T HN 0.403 nan 8.240 nan 0.000 0.482 28 P HA 0.251 nan 4.420 nan 0.000 0.257 28 P C -0.171 177.016 177.300 -0.188 0.000 1.359 28 P CA 0.354 63.224 63.100 -0.384 0.000 1.239 28 P CB 0.049 31.630 31.700 -0.199 0.000 1.549 29 K N 0.000 120.299 120.400 -0.168 0.000 0.000 29 K HA 0.000 4.307 4.320 -0.022 0.000 0.000 29 K CA 0.000 56.239 56.287 -0.080 0.000 0.000 29 K CB 0.000 32.467 32.500 -0.055 0.000 0.000 29 K HN 0.000 nan 8.250 nan 0.000 0.000