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 2oly_1_K 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 3.962 3.960 0.003 0.000 0.244 1 G C 0.000 174.908 174.900 0.013 0.000 0.946 1 G CA 0.000 45.126 45.100 0.044 0.000 0.502 2 I N 0.351 120.855 120.570 -0.109 0.000 2.335 2 I HA -0.142 4.030 4.170 0.003 0.000 0.251 2 I C 2.389 178.406 176.117 -0.167 0.000 1.129 2 I CA 1.444 62.551 61.300 -0.321 0.000 1.402 2 I CB -0.047 37.455 38.000 -0.829 0.000 1.069 2 I HN 0.214 nan 8.210 nan 0.000 0.424 3 V N 0.768 120.616 119.914 -0.111 0.000 2.379 3 V HA -0.246 3.876 4.120 0.003 0.000 0.245 3 V C 2.236 178.309 176.094 -0.035 0.000 1.044 3 V CA 1.936 64.195 62.300 -0.069 0.000 1.036 3 V CB -0.623 31.167 31.823 -0.054 0.000 0.664 3 V HN 0.399 nan 8.190 nan 0.000 0.453 4 E N -0.256 119.934 120.200 -0.018 0.000 2.106 4 E HA -0.220 4.132 4.350 0.003 0.000 0.192 4 E C 2.256 178.864 176.600 0.012 0.000 0.984 4 E CA 1.094 57.494 56.400 0.000 0.000 0.806 4 E CB -0.155 29.550 29.700 0.008 0.000 0.750 4 E HN 0.617 nan 8.360 nan 0.000 0.458 5 Q N -0.691 119.124 119.800 0.025 0.000 2.083 5 Q HA -0.108 4.234 4.340 0.003 0.000 0.198 5 Q C 1.187 177.208 176.000 0.035 0.000 0.969 5 Q CA 1.491 57.323 55.803 0.049 0.000 0.838 5 Q CB 0.137 28.940 28.738 0.110 0.000 0.900 5 Q HN 0.363 nan 8.270 nan 0.000 0.436 6 c N -1.284 117.321 118.600 0.008 0.000 3.228 6 c HA 0.272 4.844 4.570 0.003 0.000 0.290 6 c C 2.034 176.119 174.090 -0.009 0.000 1.301 6 c CA -0.676 55.654 56.329 0.002 0.000 1.703 6 c CB -0.395 42.106 42.510 -0.016 0.000 2.141 6 c HN 0.615 nan 8.230 nan 0.000 0.656 7 C N 1.402 120.693 119.300 -0.015 0.000 2.735 7 C HA 0.012 4.474 4.460 0.003 0.000 0.271 7 C C 2.797 177.785 174.990 -0.004 0.000 1.281 7 C CA 1.330 60.341 59.018 -0.013 0.000 1.719 7 C CB -1.376 26.352 27.740 -0.020 0.000 2.024 7 C HN 0.792 nan 8.230 nan 0.000 0.566 8 T N -1.994 112.560 114.554 0.001 0.000 2.937 8 T HA 0.061 4.413 4.350 0.003 0.000 0.260 8 T C 0.689 175.394 174.700 0.009 0.000 1.051 8 T CA 0.863 62.966 62.100 0.005 0.000 1.141 8 T CB 0.027 68.900 68.868 0.008 0.000 0.879 8 T HN 0.320 nan 8.240 nan 0.000 0.459 9 S N -0.073 115.635 115.700 0.013 0.000 2.564 9 S HA 0.587 5.059 4.470 0.003 0.000 0.274 9 S C -0.638 173.974 174.600 0.020 0.000 1.124 9 S CA -0.945 57.265 58.200 0.017 0.000 0.869 9 S CB 1.672 64.884 63.200 0.020 0.000 1.105 9 S HN 0.388 nan 8.310 nan 0.000 0.472 10 I N 1.733 122.315 120.570 0.020 0.000 2.668 10 I HA 0.043 4.215 4.170 0.003 0.000 0.285 10 I C -0.012 176.126 176.117 0.036 0.000 1.168 10 I CA 0.064 61.378 61.300 0.024 0.000 1.424 10 I CB -0.119 37.894 38.000 0.021 0.000 1.377 10 I HN 0.450 nan 8.210 nan 0.000 0.560 11 c N 5.843 124.468 118.600 0.042 0.000 2.388 11 c HA 0.325 4.897 4.570 0.003 0.000 0.362 11 c C 1.012 175.142 174.090 0.066 0.000 1.266 11 c CA -0.634 55.733 56.329 0.063 0.000 2.028 11 c CB 0.364 42.920 42.510 0.076 0.000 2.440 11 c HN 0.908 nan 8.230 nan 0.000 0.547 12 S N 3.592 119.343 115.700 0.085 0.000 2.608 12 S HA 0.276 4.748 4.470 0.003 0.000 0.261 12 S C 1.060 175.722 174.600 0.102 0.000 1.314 12 S CA -0.557 57.698 58.200 0.093 0.000 0.992 12 S CB 0.351 63.621 63.200 0.117 0.000 0.935 12 S HN 0.641 nan 8.310 nan 0.000 0.564 13 L N -0.025 121.257 121.223 0.097 0.000 2.083 13 L HA -0.104 4.238 4.340 0.003 0.000 0.209 13 L C 2.442 179.379 176.870 0.113 0.000 1.083 13 L CA 1.846 56.740 54.840 0.090 0.000 0.752 13 L CB -0.798 41.306 42.059 0.074 0.000 0.899 13 L HN 0.860 nan 8.230 nan 0.000 0.433 14 Y N 1.154 121.467 120.300 0.022 0.000 2.128 14 Y HA -0.317 4.238 4.550 0.008 0.000 0.284 14 Y C 2.741 178.652 175.900 0.017 0.000 1.154 14 Y CA 1.783 59.891 58.100 0.015 0.000 1.149 14 Y CB -0.255 38.209 38.460 0.007 0.000 0.976 14 Y HN 0.178 nan 8.280 nan 0.000 0.505 15 Q N -0.130 119.708 119.800 0.065 0.000 2.084 15 Q HA -0.186 4.156 4.340 0.003 0.000 0.202 15 Q C 2.324 178.328 176.000 0.008 0.000 0.978 15 Q CA 1.924 57.722 55.803 -0.008 0.000 0.844 15 Q CB -0.259 28.539 28.738 0.100 0.000 0.898 15 Q HN 0.528 nan 8.270 nan 0.000 0.426 16 L N 0.483 121.756 121.223 0.084 0.000 2.141 16 L HA -0.173 4.169 4.340 0.003 0.000 0.209 16 L C 2.329 179.269 176.870 0.117 0.000 1.094 16 L CA 0.917 55.862 54.840 0.177 0.000 0.763 16 L CB -0.324 41.801 42.059 0.109 0.000 0.908 16 L HN 0.295 nan 8.230 nan 0.000 0.437 17 E N 0.587 120.773 120.200 -0.024 0.000 2.204 17 E HA -0.233 4.119 4.350 0.003 0.000 0.195 17 E C 1.646 178.163 176.600 -0.137 0.000 0.990 17 E CA 1.017 57.375 56.400 -0.070 0.000 0.821 17 E CB 0.065 29.700 29.700 -0.109 0.000 0.750 17 E HN 0.502 nan 8.360 nan 0.000 0.477 18 N N -0.773 117.774 118.700 -0.255 0.000 2.348 18 N HA -0.167 4.575 4.740 0.003 0.000 0.185 18 N C 0.628 175.901 175.510 -0.395 0.000 1.019 18 N CA 0.976 53.804 53.050 -0.371 0.000 0.880 18 N CB -0.032 38.152 38.487 -0.504 0.000 0.965 18 N HN 0.264 nan 8.380 nan 0.000 0.437 19 Y N -0.346 119.912 120.300 -0.069 0.000 2.466 19 Y HA 0.235 4.782 4.550 -0.005 0.000 0.272 19 Y C 0.799 176.676 175.900 -0.037 0.000 1.169 19 Y CA -0.751 57.321 58.100 -0.045 0.000 1.285 19 Y CB -0.272 38.167 38.460 -0.036 0.000 1.078 19 Y HN -0.020 nan 8.280 nan 0.000 0.523 20 C N 1.073 120.409 119.300 0.059 0.000 2.656 20 C HA 0.040 4.502 4.460 0.003 0.000 0.391 20 C C 1.186 176.184 174.990 0.013 0.000 1.300 20 C CA -0.825 58.213 59.018 0.033 0.000 2.302 20 C CB -0.253 27.492 27.740 0.008 0.000 2.655 20 C HN 0.501 nan 8.230 nan 0.000 0.656 21 N N 0.000 118.708 118.700 0.013 0.000 1.763 21 N HA 0.000 4.742 4.740 0.003 0.000 0.220 21 N CA 0.000 53.053 53.050 0.004 0.000 0.885 21 N CB 0.000 38.492 38.487 0.008 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667