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 1xmq_1_V DATA FIRST_RESID 2 DATA SEQUENCE GKGDRRTRRG KIWRGTYGKY RPRK 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.782 174.900 -0.196 0.000 0.946 2 G CA 0.000 45.014 45.100 -0.143 0.000 0.502 3 K N -0.367 119.861 120.400 -0.287 0.000 2.304 3 K HA -0.145 4.175 4.320 0.000 0.000 0.204 3 K C 2.242 178.544 176.600 -0.497 0.000 1.044 3 K CA 1.730 57.761 56.287 -0.426 0.000 0.932 3 K CB -0.157 31.782 32.500 -0.935 0.000 0.735 3 K HN 0.498 nan 8.250 nan 0.000 0.468 4 G N 0.881 109.410 108.800 -0.452 0.000 2.511 4 G HA2 -0.160 3.800 3.960 0.000 0.000 0.217 4 G HA3 -0.160 3.800 3.960 0.000 0.000 0.217 4 G C 0.234 175.045 174.900 -0.148 0.000 1.133 4 G CA -0.123 44.775 45.100 -0.337 0.000 0.792 4 G HN 0.163 nan 8.290 nan 0.000 0.539 5 D N 0.601 120.925 120.400 -0.127 0.000 2.348 5 D HA 0.080 4.720 4.640 0.000 0.000 0.259 5 D C 1.612 177.865 176.300 -0.078 0.000 1.296 5 D CA -0.221 53.720 54.000 -0.098 0.000 0.931 5 D CB 0.534 41.271 40.800 -0.106 0.000 1.067 5 D HN 0.153 nan 8.370 nan 0.000 0.503 6 R N 3.684 124.145 120.500 -0.066 0.000 2.143 6 R HA -0.208 4.132 4.340 0.000 0.000 0.239 6 R C 0.876 177.100 176.300 -0.126 0.000 1.126 6 R CA 1.429 57.499 56.100 -0.051 0.000 0.927 6 R CB 0.052 30.326 30.300 -0.044 0.000 0.860 6 R HN 0.424 nan 8.270 nan 0.000 0.433 7 R N 1.266 121.598 120.500 -0.282 0.000 4.390 7 R HA 0.113 4.453 4.340 0.000 0.000 0.229 7 R C -0.995 174.876 176.300 -0.715 0.000 1.674 7 R CA 0.155 55.837 56.100 -0.697 0.000 1.526 7 R CB 0.230 29.935 30.300 -0.993 0.000 1.418 7 R HN 0.212 nan 8.270 nan 0.000 0.790 8 T N -2.796 111.597 114.554 -0.268 0.000 2.792 8 T HA 0.273 4.623 4.350 0.000 0.000 0.303 8 T C 0.498 175.225 174.700 0.045 0.000 1.310 8 T CA -1.134 60.918 62.100 -0.079 0.000 1.007 8 T CB 2.056 70.880 68.868 -0.073 0.000 1.335 8 T HN 0.221 nan 8.240 nan 0.000 0.504 9 R N 0.714 121.259 120.500 0.076 0.000 2.113 9 R HA 0.048 4.388 4.340 0.000 0.000 0.231 9 R C 2.485 178.816 176.300 0.052 0.000 1.129 9 R CA 1.983 58.129 56.100 0.077 0.000 0.915 9 R CB -0.710 29.630 30.300 0.066 0.000 0.837 9 R HN 0.737 nan 8.270 nan 0.000 0.430 10 R N -0.808 119.715 120.500 0.038 0.000 2.159 10 R HA -0.079 4.261 4.340 0.000 0.000 0.237 10 R C 2.221 178.567 176.300 0.076 0.000 1.131 10 R CA 1.238 57.365 56.100 0.046 0.000 0.982 10 R CB -0.543 29.766 30.300 0.015 0.000 0.868 10 R HN 0.524 nan 8.270 nan 0.000 0.453 11 G N 0.881 109.709 108.800 0.046 0.000 2.408 11 G HA2 -0.251 3.709 3.960 0.000 0.000 0.217 11 G HA3 -0.251 3.709 3.960 0.000 0.000 0.217 11 G C 1.351 176.324 174.900 0.122 0.000 1.150 11 G CA 0.506 45.652 45.100 0.076 0.000 0.776 11 G HN 0.136 nan 8.290 nan 0.000 0.542 12 K N 0.270 120.708 120.400 0.063 0.000 2.031 12 K HA 0.187 4.507 4.320 0.000 0.000 0.205 12 K C 2.393 178.971 176.600 -0.037 0.000 1.049 12 K CA 0.424 56.718 56.287 0.012 0.000 0.939 12 K CB -0.409 32.092 32.500 0.002 0.000 0.717 12 K HN 0.335 nan 8.250 nan 0.000 0.438 13 I N -0.865 119.701 120.570 -0.008 0.000 2.052 13 I HA -0.331 3.839 4.170 0.000 0.000 0.235 13 I C 2.066 178.196 176.117 0.022 0.000 1.046 13 I CA 1.731 63.017 61.300 -0.023 0.000 1.308 13 I CB -0.470 37.550 38.000 0.034 0.000 1.031 13 I HN 0.333 nan 8.210 nan 0.000 0.395 14 W N 1.968 123.230 121.300 -0.064 0.000 2.304 14 W HA -0.278 4.383 4.660 -0.000 0.000 0.315 14 W C 2.589 179.075 176.519 -0.055 0.000 1.233 14 W CA 1.814 59.129 57.345 -0.050 0.000 1.261 14 W CB -0.281 29.156 29.460 -0.040 0.000 1.150 14 W HN -0.039 nan 8.180 nan 0.000 0.494 15 R N 0.109 120.624 120.500 0.024 0.000 2.328 15 R HA 0.122 4.462 4.340 0.000 0.000 0.200 15 R C 1.276 177.464 176.300 -0.187 0.000 0.983 15 R CA 0.655 56.664 56.100 -0.151 0.000 1.062 15 R CB -0.869 29.467 30.300 0.059 0.000 0.956 15 R HN 0.205 nan 8.270 nan 0.000 0.479 16 G N 1.649 110.332 108.800 -0.195 0.000 2.395 16 G HA2 -0.330 3.630 3.960 0.000 0.000 0.300 16 G HA3 -0.330 3.630 3.960 0.000 0.000 0.300 16 G C 0.007 174.766 174.900 -0.235 0.000 0.998 16 G CA 0.949 45.922 45.100 -0.211 0.000 1.046 16 G HN 0.518 nan 8.290 nan 0.000 0.513 17 T N -3.048 111.329 114.554 -0.295 0.000 2.742 17 T HA 0.811 5.161 4.350 0.000 0.000 0.282 17 T C -0.583 173.802 174.700 -0.525 0.000 1.025 17 T CA -1.096 60.840 62.100 -0.274 0.000 1.020 17 T CB 2.156 70.983 68.868 -0.070 0.000 1.317 17 T HN 0.493 nan 8.240 nan 0.000 0.538 18 Y N -1.490 118.834 120.300 0.040 0.000 2.615 18 Y HA 0.755 5.305 4.550 0.000 0.000 0.341 18 Y C 0.646 176.578 175.900 0.054 0.000 1.089 18 Y CA -0.288 57.839 58.100 0.045 0.000 1.049 18 Y CB 2.554 41.030 38.460 0.027 0.000 1.296 18 Y HN 1.324 nan 8.280 nan 0.000 0.470 19 G N 0.502 109.445 108.800 0.238 0.000 2.323 19 G HA2 0.062 4.022 3.960 0.000 0.000 0.291 19 G HA3 0.062 4.022 3.960 0.000 0.000 0.291 19 G C -0.372 174.573 174.900 0.074 0.000 1.278 19 G CA -0.510 44.678 45.100 0.145 0.000 0.860 19 G HN 0.578 nan 8.290 nan 0.000 0.504 20 K N -1.038 119.350 120.400 -0.022 0.000 2.160 20 K HA -0.087 4.233 4.320 0.000 0.000 0.206 20 K C 1.448 177.850 176.600 -0.329 0.000 1.047 20 K CA 2.103 58.255 56.287 -0.225 0.000 0.930 20 K CB -0.291 31.966 32.500 -0.405 0.000 0.720 20 K HN 0.474 nan 8.250 nan 0.000 0.450 21 Y N -0.322 120.005 120.300 0.046 0.000 2.461 21 Y HA 0.205 4.755 4.550 0.000 0.000 0.277 21 Y C 0.393 176.322 175.900 0.049 0.000 1.182 21 Y CA -0.053 58.071 58.100 0.040 0.000 1.276 21 Y CB 0.649 39.127 38.460 0.030 0.000 1.087 21 Y HN -0.060 nan 8.280 nan 0.000 0.519 22 R N 0.296 120.889 120.500 0.154 0.000 2.884 22 R HA 0.170 4.510 4.340 0.000 0.000 0.185 22 R C -3.536 172.901 176.300 0.228 0.000 1.467 22 R CA -0.961 55.234 56.100 0.158 0.000 0.984 22 R CB 0.507 30.883 30.300 0.127 0.000 1.503 22 R HN 0.030 nan 8.270 nan 0.000 0.553 23 P HA 0.272 nan 4.420 nan 0.000 0.289 23 P C -0.916 176.454 177.300 0.117 0.000 1.299 23 P CA -0.503 62.669 63.100 0.121 0.000 0.766 23 P CB 0.542 32.263 31.700 0.035 0.000 1.226 24 R N 0.101 120.592 120.500 -0.016 0.000 2.664 24 R HA 0.403 4.743 4.340 0.000 0.000 0.281 24 R C -0.323 175.955 176.300 -0.035 0.000 1.383 24 R CA -0.591 55.482 56.100 -0.045 0.000 1.563 24 R CB -0.568 29.593 30.300 -0.232 0.000 1.131 24 R HN 0.468 nan 8.270 nan 0.000 0.599 25 K N 0.000 120.400 120.400 -0.001 0.000 2.780 25 K HA 0.000 4.320 4.320 0.000 0.000 0.191 25 K CA 0.000 56.284 56.287 -0.004 0.000 0.838 25 K CB 0.000 32.498 32.500 -0.004 0.000 1.064 25 K HN 0.000 nan 8.250 nan 0.000 0.543