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 1w8p_1_I 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 -0.001 0.000 0.244 1 G C 0.000 174.904 174.900 0.007 0.000 0.946 1 G CA 0.000 45.129 45.100 0.048 0.000 0.502 2 I N 0.997 121.490 120.570 -0.128 0.000 2.315 2 I HA -0.108 4.062 4.170 -0.001 0.000 0.248 2 I C 2.279 178.277 176.117 -0.199 0.000 1.117 2 I CA 1.176 62.248 61.300 -0.379 0.000 1.404 2 I CB 0.091 37.580 38.000 -0.851 0.000 1.071 2 I HN 0.306 nan 8.210 nan 0.000 0.419 3 V N 0.893 120.731 119.914 -0.128 0.000 2.427 3 V HA -0.255 3.864 4.120 -0.001 0.000 0.248 3 V C 2.242 178.308 176.094 -0.048 0.000 1.051 3 V CA 1.939 64.190 62.300 -0.081 0.000 1.048 3 V CB -0.561 31.226 31.823 -0.060 0.000 0.666 3 V HN 0.418 nan 8.190 nan 0.000 0.456 4 E N -0.479 119.702 120.200 -0.031 0.000 2.107 4 E HA -0.221 4.128 4.350 -0.001 0.000 0.191 4 E C 2.224 178.825 176.600 0.001 0.000 0.982 4 E CA 0.974 57.369 56.400 -0.009 0.000 0.809 4 E CB -0.121 29.581 29.700 0.003 0.000 0.756 4 E HN 0.491 nan 8.360 nan 0.000 0.459 5 Q N -1.286 118.517 119.800 0.005 0.000 2.245 5 Q HA 0.023 4.363 4.340 -0.001 0.000 0.201 5 Q C 0.863 176.872 176.000 0.016 0.000 0.955 5 Q CA 0.928 56.749 55.803 0.031 0.000 0.870 5 Q CB 0.386 29.174 28.738 0.084 0.000 0.945 5 Q HN 0.277 nan 8.270 nan 0.000 0.461 6 c N -2.005 116.584 118.600 -0.018 0.000 3.491 6 c HA 0.343 4.912 4.570 -0.001 0.000 0.298 6 c C 1.225 175.302 174.090 -0.023 0.000 1.424 6 c CA -0.713 55.604 56.329 -0.020 0.000 1.772 6 c CB -0.405 42.074 42.510 -0.052 0.000 2.447 6 c HN 0.498 nan 8.230 nan 0.000 0.670 7 C N 0.358 119.644 119.300 -0.023 0.000 2.906 7 C HA 0.152 4.611 4.460 -0.001 0.000 0.274 7 C C 2.233 177.217 174.990 -0.010 0.000 1.257 7 C CA 0.676 59.682 59.018 -0.020 0.000 1.695 7 C CB -1.234 26.490 27.740 -0.026 0.000 1.958 7 C HN 0.705 nan 8.230 nan 0.000 0.619 8 T N -0.148 114.403 114.554 -0.004 0.000 3.075 8 T HA 0.087 4.437 4.350 -0.001 0.000 0.251 8 T C 0.746 175.449 174.700 0.004 0.000 0.979 8 T CA 0.517 62.617 62.100 0.000 0.000 1.033 8 T CB 0.242 69.111 68.868 0.002 0.000 1.104 8 T HN 0.503 nan 8.240 nan 0.000 0.473 9 S N 0.992 116.697 115.700 0.008 0.000 2.578 9 S HA 0.709 5.178 4.470 -0.001 0.000 0.301 9 S C -0.413 174.196 174.600 0.015 0.000 1.091 9 S CA -0.870 57.338 58.200 0.013 0.000 1.032 9 S CB 1.154 64.365 63.200 0.018 0.000 1.064 9 S HN 0.285 nan 8.310 nan 0.000 0.508 10 I N 1.359 121.940 120.570 0.018 0.000 2.496 10 I HA 0.158 4.328 4.170 -0.001 0.000 0.285 10 I C -0.135 176.002 176.117 0.033 0.000 1.080 10 I CA -0.428 60.884 61.300 0.020 0.000 1.404 10 I CB 0.292 38.303 38.000 0.019 0.000 1.403 10 I HN 0.599 nan 8.210 nan 0.000 0.539 11 c N 5.550 124.171 118.600 0.036 0.000 2.347 11 c HA 0.300 4.870 4.570 -0.001 0.000 0.353 11 c C 0.998 175.126 174.090 0.064 0.000 1.273 11 c CA -0.711 55.654 56.329 0.059 0.000 1.861 11 c CB 0.036 42.583 42.510 0.063 0.000 2.420 11 c HN 0.898 nan 8.230 nan 0.000 0.542 12 S N 3.822 119.574 115.700 0.086 0.000 2.580 12 S HA 0.176 4.646 4.470 -0.001 0.000 0.266 12 S C 1.049 175.714 174.600 0.108 0.000 1.354 12 S CA -0.421 57.837 58.200 0.096 0.000 1.008 12 S CB 0.331 63.602 63.200 0.119 0.000 0.898 12 S HN 0.660 nan 8.310 nan 0.000 0.555 13 L N 0.375 121.658 121.223 0.100 0.000 2.191 13 L HA -0.098 4.241 4.340 -0.001 0.000 0.212 13 L C 2.296 179.232 176.870 0.110 0.000 1.103 13 L CA 1.654 56.548 54.840 0.089 0.000 0.769 13 L CB -0.672 41.431 42.059 0.073 0.000 0.908 13 L HN 0.886 nan 8.230 nan 0.000 0.438 14 Y N 0.766 121.083 120.300 0.028 0.000 2.314 14 Y HA -0.230 4.320 4.550 -0.001 0.000 0.293 14 Y C 2.668 178.586 175.900 0.030 0.000 1.129 14 Y CA 1.444 59.558 58.100 0.023 0.000 1.201 14 Y CB -0.023 38.446 38.460 0.014 0.000 0.999 14 Y HN 0.167 nan 8.280 nan 0.000 0.541 15 Q N -0.056 119.812 119.800 0.112 0.000 2.119 15 Q HA -0.145 4.194 4.340 -0.001 0.000 0.201 15 Q C 2.211 178.251 176.000 0.067 0.000 0.972 15 Q CA 1.719 57.556 55.803 0.057 0.000 0.847 15 Q CB -0.147 28.680 28.738 0.147 0.000 0.903 15 Q HN 0.516 nan 8.270 nan 0.000 0.433 16 L N 0.462 121.749 121.223 0.107 0.000 2.131 16 L HA -0.206 4.134 4.340 -0.001 0.000 0.210 16 L C 2.324 179.270 176.870 0.127 0.000 1.092 16 L CA 1.118 56.066 54.840 0.179 0.000 0.759 16 L CB -0.349 41.765 42.059 0.092 0.000 0.903 16 L HN 0.294 nan 8.230 nan 0.000 0.435 17 E N 0.341 120.517 120.200 -0.040 0.000 2.204 17 E HA -0.222 4.127 4.350 -0.001 0.000 0.195 17 E C 1.796 178.297 176.600 -0.165 0.000 0.990 17 E CA 0.770 57.109 56.400 -0.102 0.000 0.821 17 E CB 0.123 29.718 29.700 -0.174 0.000 0.750 17 E HN 0.443 nan 8.360 nan 0.000 0.477 18 N N -0.130 118.405 118.700 -0.275 0.000 2.258 18 N HA -0.190 4.549 4.740 -0.001 0.000 0.187 18 N C 0.639 175.868 175.510 -0.468 0.000 1.012 18 N CA 1.083 53.883 53.050 -0.416 0.000 0.870 18 N CB -0.186 37.962 38.487 -0.565 0.000 0.977 18 N HN 0.391 nan 8.380 nan 0.000 0.434 19 Y N -0.228 120.031 120.300 -0.069 0.000 2.461 19 Y HA 0.214 4.763 4.550 -0.000 0.000 0.277 19 Y C 0.944 176.820 175.900 -0.040 0.000 1.182 19 Y CA -0.697 57.376 58.100 -0.045 0.000 1.276 19 Y CB -0.112 38.327 38.460 -0.036 0.000 1.087 19 Y HN -0.099 nan 8.280 nan 0.000 0.519 20 C N 1.094 120.418 119.300 0.039 0.000 2.534 20 C HA 0.119 4.578 4.460 -0.001 0.000 0.385 20 C C 1.103 176.095 174.990 0.003 0.000 1.264 20 C CA -0.941 58.090 59.018 0.022 0.000 2.342 20 C CB -0.284 27.454 27.740 -0.004 0.000 2.564 20 C HN 0.500 nan 8.230 nan 0.000 0.603 21 N N 0.000 118.705 118.700 0.008 0.000 1.763 21 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 21 N CA 0.000 53.050 53.050 0.000 0.000 0.885 21 N CB 0.000 38.490 38.487 0.005 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667