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 1wav_1_C 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 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.863 174.900 -0.062 0.000 0.946 1 G CA 0.000 45.104 45.100 0.007 0.000 0.502 2 I N 0.439 120.879 120.570 -0.217 0.000 2.248 2 I HA -0.190 3.979 4.170 -0.002 0.000 0.248 2 I C 2.812 178.783 176.117 -0.243 0.000 1.107 2 I CA 1.781 62.804 61.300 -0.461 0.000 1.373 2 I CB -0.580 37.071 38.000 -0.582 0.000 1.055 2 I HN 0.343 nan 8.210 nan 0.000 0.418 3 V N 0.919 120.742 119.914 -0.152 0.000 2.261 3 V HA -0.270 3.849 4.120 -0.002 0.000 0.246 3 V C 2.355 178.412 176.094 -0.062 0.000 1.047 3 V CA 2.217 64.462 62.300 -0.093 0.000 1.015 3 V CB -0.449 31.333 31.823 -0.068 0.000 0.642 3 V HN 0.462 nan 8.190 nan 0.000 0.446 4 E N -1.153 119.024 120.200 -0.039 0.000 2.268 4 E HA -0.224 4.125 4.350 -0.002 0.000 0.195 4 E C 2.208 178.801 176.600 -0.011 0.000 0.995 4 E CA 0.957 57.347 56.400 -0.017 0.000 0.836 4 E CB 0.033 29.732 29.700 -0.002 0.000 0.763 4 E HN 0.615 nan 8.360 nan 0.000 0.491 5 Q N -0.778 119.012 119.800 -0.016 0.000 2.212 5 Q HA -0.024 4.315 4.340 -0.002 0.000 0.199 5 Q C 1.648 177.648 176.000 -0.001 0.000 0.950 5 Q CA 0.864 56.676 55.803 0.015 0.000 0.863 5 Q CB 0.157 28.940 28.738 0.075 0.000 0.944 5 Q HN 0.349 nan 8.270 nan 0.000 0.465 6 c N -1.553 117.019 118.600 -0.047 0.000 3.392 6 c HA 0.284 4.853 4.570 -0.002 0.000 0.301 6 c C 1.380 175.449 174.090 -0.036 0.000 1.354 6 c CA -0.639 55.667 56.329 -0.038 0.000 1.732 6 c CB -0.211 42.261 42.510 -0.064 0.000 2.269 6 c HN 0.361 nan 8.230 nan 0.000 0.673 7 C N 2.340 121.615 119.300 -0.041 0.000 2.404 7 C HA 0.275 4.734 4.460 -0.002 0.000 0.325 7 C C 1.957 176.936 174.990 -0.017 0.000 1.363 7 C CA 0.455 59.455 59.018 -0.030 0.000 1.775 7 C CB -2.382 25.336 27.740 -0.036 0.000 2.254 7 C HN 0.833 nan 8.230 nan 0.000 0.568 8 T N -4.019 110.528 114.554 -0.010 0.000 3.425 8 T HA 0.170 4.519 4.350 -0.002 0.000 0.225 8 T C 0.403 175.104 174.700 0.001 0.000 0.992 8 T CA 0.165 62.263 62.100 -0.004 0.000 1.174 8 T CB 0.094 68.962 68.868 -0.000 0.000 1.240 8 T HN 0.153 nan 8.240 nan 0.000 0.350 9 S N 1.060 116.763 115.700 0.005 0.000 2.472 9 S HA 0.670 5.139 4.470 -0.002 0.000 0.303 9 S C -0.148 174.459 174.600 0.012 0.000 1.099 9 S CA -0.744 57.461 58.200 0.009 0.000 1.077 9 S CB 0.787 63.995 63.200 0.014 0.000 1.031 9 S HN 0.438 nan 8.310 nan 0.000 0.487 10 I N 2.196 122.774 120.570 0.013 0.000 2.826 10 I HA -0.048 4.121 4.170 -0.002 0.000 0.295 10 I C 0.181 176.315 176.117 0.029 0.000 1.213 10 I CA 0.193 61.503 61.300 0.016 0.000 1.436 10 I CB -0.158 37.852 38.000 0.017 0.000 1.348 10 I HN 0.465 nan 8.210 nan 0.000 0.570 11 c N 4.956 123.575 118.600 0.031 0.000 2.397 11 c HA 0.528 5.097 4.570 -0.002 0.000 0.343 11 c C 0.783 174.908 174.090 0.059 0.000 1.188 11 c CA -0.390 55.970 56.329 0.052 0.000 1.992 11 c CB 1.408 43.949 42.510 0.052 0.000 2.358 11 c HN 0.868 nan 8.230 nan 0.000 0.518 12 S N 0.439 116.193 115.700 0.092 0.000 2.707 12 S HA 0.452 4.921 4.470 -0.002 0.000 0.276 12 S C 1.035 175.689 174.600 0.090 0.000 1.179 12 S CA -0.589 57.687 58.200 0.126 0.000 0.992 12 S CB 0.449 63.767 63.200 0.196 0.000 1.030 12 S HN 0.610 nan 8.310 nan 0.000 0.554 13 L N 1.135 122.389 121.223 0.052 0.000 2.079 13 L HA -0.105 4.234 4.340 -0.002 0.000 0.210 13 L C 1.615 178.341 176.870 -0.240 0.000 1.081 13 L CA 1.512 56.253 54.840 -0.166 0.000 0.752 13 L CB -0.535 41.274 42.059 -0.417 0.000 0.896 13 L HN 0.749 nan 8.230 nan 0.000 0.433 14 Y N -1.924 118.392 120.300 0.025 0.000 2.448 14 Y HA -0.035 4.514 4.550 -0.001 0.000 0.289 14 Y C 2.681 178.600 175.900 0.033 0.000 1.114 14 Y CA 0.247 58.361 58.100 0.023 0.000 1.235 14 Y CB -0.109 38.360 38.460 0.015 0.000 1.045 14 Y HN 0.076 nan 8.280 nan 0.000 0.554 15 Q N -0.177 119.736 119.800 0.188 0.000 2.269 15 Q HA -0.038 4.301 4.340 -0.002 0.000 0.201 15 Q C 2.071 178.174 176.000 0.171 0.000 0.946 15 Q CA 0.566 56.461 55.803 0.153 0.000 0.877 15 Q CB -0.119 28.706 28.738 0.145 0.000 0.963 15 Q HN 0.435 nan 8.270 nan 0.000 0.472 16 L N 1.331 122.627 121.223 0.122 0.000 2.046 16 L HA -0.133 4.206 4.340 -0.002 0.000 0.208 16 L C 2.049 179.012 176.870 0.154 0.000 1.077 16 L CA 1.632 56.543 54.840 0.120 0.000 0.747 16 L CB -0.490 41.590 42.059 0.035 0.000 0.896 16 L HN 0.218 nan 8.230 nan 0.000 0.432 17 E N -0.733 119.516 120.200 0.082 0.000 2.455 17 E HA -0.230 4.119 4.350 -0.002 0.000 0.202 17 E C 1.476 178.100 176.600 0.040 0.000 1.045 17 E CA 0.545 56.974 56.400 0.049 0.000 0.872 17 E CB 0.093 29.802 29.700 0.015 0.000 0.792 17 E HN 0.550 nan 8.360 nan 0.000 0.542 18 N N -0.363 118.358 118.700 0.036 0.000 2.092 18 N HA -0.123 4.616 4.740 -0.002 0.000 0.189 18 N C -0.085 175.358 175.510 -0.113 0.000 1.040 18 N CA 1.056 54.021 53.050 -0.142 0.000 0.845 18 N CB -0.093 38.153 38.487 -0.402 0.000 1.017 18 N HN 0.128 nan 8.380 nan 0.000 0.426 19 Y N -0.092 120.210 120.300 0.004 0.000 2.821 19 Y HA 0.476 5.026 4.550 -0.001 0.000 0.331 19 Y C 0.386 176.284 175.900 -0.003 0.000 1.251 19 Y CA -1.190 56.911 58.100 0.001 0.000 1.494 19 Y CB -0.047 38.413 38.460 0.001 0.000 1.493 19 Y HN 0.024 nan 8.280 nan 0.000 0.496 20 C N 1.203 120.575 119.300 0.119 0.000 3.175 20 C HA 0.576 5.035 4.460 -0.002 0.000 0.375 20 C C -0.893 174.118 174.990 0.036 0.000 2.777 20 C CA -0.532 58.524 59.018 0.063 0.000 1.221 20 C CB 1.510 29.277 27.740 0.045 0.000 3.182 20 C HN 0.836 nan 8.230 nan 0.000 0.440 21 N N 0.000 118.711 118.700 0.018 0.000 1.763 21 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 21 N CA 0.000 53.056 53.050 0.009 0.000 0.885 21 N CB 0.000 38.493 38.487 0.011 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667