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 2ws7_1_G DATA FIRST_RESID 1 DATA SEQUENCE GIVEQcCTSI cSLYQLENYC N 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 3.957 3.960 -0.005 0.000 0.244 1 G C 0.000 174.820 174.900 -0.133 0.000 0.946 1 G CA 0.000 45.093 45.100 -0.012 0.000 0.502 2 I N 0.995 121.285 120.570 -0.466 0.000 2.315 2 I HA -0.115 4.052 4.170 -0.005 0.000 0.248 2 I C 2.304 178.261 176.117 -0.267 0.000 1.117 2 I CA 1.330 62.217 61.300 -0.688 0.000 1.404 2 I CB 0.014 37.284 38.000 -1.217 0.000 1.071 2 I HN 0.323 nan 8.210 nan 0.000 0.419 3 V N 1.788 121.588 119.914 -0.189 0.000 2.237 3 V HA -0.258 3.858 4.120 -0.005 0.000 0.245 3 V C 2.500 178.558 176.094 -0.060 0.000 1.046 3 V CA 2.186 64.425 62.300 -0.103 0.000 1.007 3 V CB -0.948 30.827 31.823 -0.080 0.000 0.638 3 V HN 0.464 nan 8.190 nan 0.000 0.445 4 E N 0.110 120.283 120.200 -0.046 0.000 2.118 4 E HA -0.321 4.025 4.350 -0.005 0.000 0.195 4 E C 2.102 178.701 176.600 -0.002 0.000 0.992 4 E CA 1.698 58.088 56.400 -0.017 0.000 0.804 4 E CB -0.259 29.437 29.700 -0.006 0.000 0.741 4 E HN 0.730 nan 8.360 nan 0.000 0.458 5 Q N -0.297 119.506 119.800 0.005 0.000 2.250 5 Q HA -0.025 4.312 4.340 -0.005 0.000 0.200 5 Q C 1.610 177.629 176.000 0.031 0.000 0.941 5 Q CA 1.020 56.846 55.803 0.040 0.000 0.872 5 Q CB 0.300 29.099 28.738 0.102 0.000 0.965 5 Q HN 0.242 nan 8.270 nan 0.000 0.480 6 c N -1.159 117.443 118.600 0.003 0.000 3.065 6 c HA 0.245 4.812 4.570 -0.005 0.000 0.285 6 c C 2.090 176.176 174.090 -0.007 0.000 1.257 6 c CA -0.574 55.759 56.329 0.006 0.000 1.691 6 c CB -0.382 42.129 42.510 0.001 0.000 2.089 6 c HN 0.634 nan 8.230 nan 0.000 0.630 7 C N 1.160 120.450 119.300 -0.016 0.000 2.551 7 C HA -0.000 4.456 4.460 -0.005 0.000 0.277 7 C C 2.833 177.820 174.990 -0.006 0.000 1.349 7 C CA 1.429 60.438 59.018 -0.014 0.000 1.750 7 C CB -1.334 26.393 27.740 -0.023 0.000 2.058 7 C HN 0.775 nan 8.230 nan 0.000 0.518 8 T N -0.703 113.849 114.554 -0.002 0.000 2.985 8 T HA 0.061 4.408 4.350 -0.005 0.000 0.266 8 T C 0.643 175.347 174.700 0.007 0.000 1.076 8 T CA 1.172 63.273 62.100 0.002 0.000 1.135 8 T CB -0.163 68.708 68.868 0.005 0.000 0.890 8 T HN 0.581 nan 8.240 nan 0.000 0.480 9 S N -0.244 115.462 115.700 0.010 0.000 2.596 9 S HA 0.604 5.071 4.470 -0.005 0.000 0.270 9 S C -1.010 173.600 174.600 0.016 0.000 1.155 9 S CA -1.279 56.929 58.200 0.013 0.000 0.827 9 S CB 0.852 64.062 63.200 0.017 0.000 1.130 9 S HN 0.283 nan 8.310 nan 0.000 0.467 10 I N 1.497 122.077 120.570 0.016 0.000 2.517 10 I HA 0.184 4.350 4.170 -0.005 0.000 0.285 10 I C 0.012 176.145 176.117 0.026 0.000 1.106 10 I CA -0.427 60.882 61.300 0.016 0.000 1.402 10 I CB 0.138 38.145 38.000 0.011 0.000 1.399 10 I HN 0.590 nan 8.210 nan 0.000 0.535 11 c N 5.906 124.524 118.600 0.030 0.000 2.435 11 c HA 0.251 4.818 4.570 -0.005 0.000 0.375 11 c C 1.131 175.238 174.090 0.028 0.000 1.281 11 c CA -0.592 55.764 56.329 0.046 0.000 1.963 11 c CB 0.269 42.821 42.510 0.069 0.000 2.490 11 c HN 0.912 nan 8.230 nan 0.000 0.557 12 S N 3.713 119.435 115.700 0.036 0.000 2.598 12 S HA 0.184 4.651 4.470 -0.005 0.000 0.256 12 S C 1.080 175.642 174.600 -0.064 0.000 1.350 12 S CA -0.401 57.800 58.200 0.001 0.000 0.984 12 S CB 0.260 63.502 63.200 0.070 0.000 0.930 12 S HN 0.622 nan 8.310 nan 0.000 0.577 13 L N -0.314 120.778 121.223 -0.218 0.000 2.083 13 L HA -0.123 4.214 4.340 -0.005 0.000 0.209 13 L C 2.352 179.050 176.870 -0.287 0.000 1.083 13 L CA 1.457 56.114 54.840 -0.305 0.000 0.752 13 L CB -0.814 40.963 42.059 -0.469 0.000 0.899 13 L HN 0.708 nan 8.230 nan 0.000 0.433 14 Y N -0.181 120.123 120.300 0.007 0.000 2.200 14 Y HA -0.209 4.338 4.550 -0.006 0.000 0.290 14 Y C 2.759 178.652 175.900 -0.012 0.000 1.137 14 Y CA 0.802 58.899 58.100 -0.006 0.000 1.163 14 Y CB -0.795 37.659 38.460 -0.010 0.000 0.988 14 Y HN 0.134 nan 8.280 nan 0.000 0.518 15 Q N 0.031 119.915 119.800 0.140 0.000 2.135 15 Q HA -0.177 4.159 4.340 -0.005 0.000 0.204 15 Q C 2.172 178.236 176.000 0.107 0.000 0.981 15 Q CA 1.622 57.482 55.803 0.096 0.000 0.856 15 Q CB -0.331 28.474 28.738 0.112 0.000 0.902 15 Q HN 0.507 nan 8.270 nan 0.000 0.425 16 L N 0.286 121.570 121.223 0.101 0.000 2.072 16 L HA -0.156 4.180 4.340 -0.005 0.000 0.205 16 L C 2.548 179.483 176.870 0.109 0.000 1.079 16 L CA 0.815 55.742 54.840 0.144 0.000 0.752 16 L CB -0.434 41.666 42.059 0.069 0.000 0.906 16 L HN 0.230 nan 8.230 nan 0.000 0.436 17 E N 0.836 121.060 120.200 0.041 0.000 2.147 17 E HA -0.271 4.076 4.350 -0.005 0.000 0.199 17 E C 1.679 178.259 176.600 -0.034 0.000 1.005 17 E CA 1.319 57.732 56.400 0.022 0.000 0.810 17 E CB -0.156 29.571 29.700 0.045 0.000 0.736 17 E HN 0.458 nan 8.360 nan 0.000 0.460 18 N N -0.181 118.437 118.700 -0.137 0.000 2.417 18 N HA -0.187 4.550 4.740 -0.005 0.000 0.187 18 N C 0.776 176.012 175.510 -0.456 0.000 1.027 18 N CA 0.934 53.779 53.050 -0.341 0.000 0.891 18 N CB -0.349 37.799 38.487 -0.565 0.000 0.956 18 N HN 0.354 nan 8.380 nan 0.000 0.442 19 Y N -0.726 119.584 120.300 0.016 0.000 2.507 19 Y HA 0.280 4.830 4.550 0.001 0.000 0.254 19 Y C 1.085 176.990 175.900 0.008 0.000 1.171 19 Y CA -0.957 57.149 58.100 0.011 0.000 1.238 19 Y CB -0.258 38.206 38.460 0.008 0.000 1.148 19 Y HN -0.106 nan 8.280 nan 0.000 0.525 20 C N 1.231 120.585 119.300 0.090 0.000 2.705 20 C HA 0.122 4.578 4.460 -0.005 0.000 0.348 20 C C 0.954 175.972 174.990 0.046 0.000 1.386 20 C CA -0.516 58.538 59.018 0.061 0.000 2.361 20 C CB -0.047 27.714 27.740 0.035 0.000 2.486 20 C HN 0.392 nan 8.230 nan 0.000 0.728 21 N N 0.000 118.721 118.700 0.035 0.000 1.763 21 N HA 0.000 4.737 4.740 -0.005 0.000 0.220 21 N CA 0.000 53.066 53.050 0.027 0.000 0.885 21 N CB 0.000 38.502 38.487 0.024 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667