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 3bxq_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 3.965 3.960 0.008 0.000 0.244 1 G C 0.000 174.899 174.900 -0.002 0.000 0.946 1 G CA 0.000 45.121 45.100 0.035 0.000 0.502 2 I N -0.789 119.709 120.570 -0.120 0.000 2.236 2 I HA -0.389 3.678 4.170 -0.171 0.000 0.249 2 I C 0.975 177.002 176.117 -0.151 0.000 1.102 2 I CA 2.767 63.889 61.300 -0.296 0.000 1.365 2 I CB 0.375 37.889 38.000 -0.810 0.000 1.051 2 I HN 0.214 8.339 8.210 -0.143 0.000 0.420 3 V N 0.385 120.231 119.914 -0.113 0.000 2.323 3 V HA -0.344 3.730 4.120 -0.076 0.000 0.244 3 V C 1.368 177.442 176.094 -0.035 0.000 1.041 3 V CA 3.259 65.517 62.300 -0.069 0.000 1.025 3 V CB -0.650 31.139 31.823 -0.057 0.000 0.656 3 V HN -0.388 7.715 8.190 -0.116 0.018 0.451 4 E N -3.089 117.099 120.200 -0.020 0.000 2.393 4 E HA -0.250 4.097 4.350 -0.005 0.000 0.201 4 E C 0.439 177.043 176.600 0.006 0.000 1.025 4 E CA 2.707 59.105 56.400 -0.003 0.000 0.856 4 E CB -1.040 28.664 29.700 0.007 0.000 0.771 4 E HN 0.190 8.536 8.360 -0.023 0.000 0.526 5 Q N -5.965 113.840 119.800 0.008 0.000 2.139 5 Q HA 0.088 4.441 4.340 0.021 0.000 0.219 5 Q C -0.464 175.545 176.000 0.015 0.000 0.805 5 Q CA 0.355 56.172 55.803 0.022 0.000 1.024 5 Q CB -0.021 28.746 28.738 0.049 0.000 1.163 5 Q HN -0.625 7.573 8.270 -0.003 0.071 0.485 6 c N -2.337 116.261 118.600 -0.004 0.000 2.709 6 c HA 0.161 4.732 4.570 0.002 0.000 0.504 6 c C 0.838 174.921 174.090 -0.012 0.000 1.338 6 c CA 2.666 58.989 56.329 -0.009 0.000 2.606 6 c CB 2.470 44.964 42.510 -0.027 0.000 3.196 6 c HN 0.251 8.360 8.230 -0.013 0.114 0.538 7 C N 1.167 120.456 119.300 -0.018 0.000 2.538 7 C HA -0.111 4.341 4.460 -0.014 0.000 0.281 7 C C 1.712 176.696 174.990 -0.009 0.000 1.320 7 C CA 2.533 61.541 59.018 -0.015 0.000 1.714 7 C CB -0.686 27.042 27.740 -0.020 0.000 2.095 7 C HN 0.021 8.237 8.230 -0.023 0.000 0.497 8 T N -0.310 114.239 114.554 -0.008 0.000 2.942 8 T HA -0.175 4.173 4.350 -0.004 0.000 0.265 8 T C 0.513 175.213 174.700 0.000 0.000 1.062 8 T CA 2.147 64.245 62.100 -0.003 0.000 1.139 8 T CB 0.217 69.084 68.868 -0.003 0.000 0.883 8 T HN -0.210 8.024 8.240 -0.010 0.000 0.468 9 S N 0.229 115.930 115.700 0.003 0.000 3.831 9 S HA 0.112 4.586 4.470 0.006 0.000 0.222 9 S C -2.153 172.451 174.600 0.008 0.000 1.036 9 S CA -1.061 57.144 58.200 0.007 0.000 1.519 9 S CB 0.942 64.149 63.200 0.012 0.000 1.039 9 S HN -0.206 8.105 8.310 0.001 0.000 0.690 10 I N -4.636 115.942 120.570 0.013 0.000 2.769 10 I HA 0.372 4.548 4.170 0.009 0.000 0.298 10 I C -1.735 174.396 176.117 0.025 0.000 1.128 10 I CA -1.855 59.454 61.300 0.015 0.000 1.031 10 I CB 3.141 41.150 38.000 0.014 0.000 1.235 10 I HN -0.399 7.822 8.210 0.017 0.000 0.423 11 c N 1.308 119.923 118.600 0.025 0.000 2.994 11 c HA 0.770 5.516 4.570 0.053 -0.144 0.304 11 c C -0.776 173.336 174.090 0.037 0.000 1.273 11 c CA -2.330 54.024 56.329 0.042 0.000 1.537 11 c CB 2.963 45.502 42.510 0.048 0.000 2.001 11 c HN 0.106 8.346 8.230 0.016 0.000 0.471 12 S N 0.394 116.129 115.700 0.057 0.000 2.651 12 S HA 0.387 4.857 4.470 -0.000 0.000 0.291 12 S C 1.155 175.756 174.600 0.002 0.000 1.141 12 S CA -1.514 56.707 58.200 0.034 0.000 1.027 12 S CB 2.381 65.649 63.200 0.114 0.000 1.043 12 S HN 0.076 8.723 8.310 0.081 -0.289 0.530 13 L N 1.211 122.363 121.223 -0.119 0.000 2.265 13 L HA -0.236 4.072 4.340 -0.054 0.000 0.215 13 L C 1.357 178.169 176.870 -0.095 0.000 1.117 13 L CA 2.668 57.424 54.840 -0.140 0.000 0.782 13 L CB -0.392 41.522 42.059 -0.242 0.000 0.914 13 L HN 0.524 8.646 8.230 -0.180 0.000 0.441 14 Y N -2.219 118.096 120.300 0.026 0.000 2.200 14 Y HA -0.412 4.146 4.550 0.012 0.000 0.290 14 Y C 2.833 178.744 175.900 0.019 0.000 1.137 14 Y CA 2.613 60.723 58.100 0.016 0.000 1.163 14 Y CB -0.877 37.589 38.460 0.009 0.000 0.988 14 Y HN -0.277 7.859 8.280 -0.191 0.030 0.518 15 Q N -0.663 119.252 119.800 0.191 0.000 2.167 15 Q HA -0.282 4.114 4.340 0.093 0.000 0.202 15 Q C 2.569 178.662 176.000 0.156 0.000 0.970 15 Q CA 2.625 58.511 55.803 0.137 0.000 0.855 15 Q CB 0.056 28.880 28.738 0.144 0.000 0.911 15 Q HN -0.471 7.824 8.270 0.192 0.090 0.438 16 L N -2.062 119.265 121.223 0.173 0.000 2.191 16 L HA -0.344 4.261 4.340 0.443 0.000 0.212 16 L C 1.921 178.903 176.870 0.187 0.000 1.103 16 L CA 2.726 57.710 54.840 0.241 0.000 0.769 16 L CB -0.749 41.385 42.059 0.124 0.000 0.908 16 L HN -0.230 7.970 8.230 0.126 0.105 0.438 17 E N -0.712 119.544 120.200 0.095 0.000 2.265 17 E HA -0.248 4.137 4.350 0.059 0.000 0.196 17 E C 2.459 179.041 176.600 -0.030 0.000 0.996 17 E CA 2.537 58.967 56.400 0.050 0.000 0.832 17 E CB -0.873 28.865 29.700 0.063 0.000 0.756 17 E HN -0.406 7.877 8.360 0.101 0.138 0.491 18 N N -1.036 117.578 118.700 -0.143 0.000 2.364 18 N HA -0.236 4.357 4.740 -0.245 0.000 0.183 18 N C 0.605 175.787 175.510 -0.547 0.000 1.022 18 N CA 1.972 54.787 53.050 -0.391 0.000 0.883 18 N CB 0.258 38.379 38.487 -0.610 0.000 0.965 18 N HN -0.215 7.953 8.380 -0.083 0.162 0.438 19 Y N -3.927 116.382 120.300 0.016 0.000 2.485 19 Y HA 0.044 4.600 4.550 0.010 0.000 0.260 19 Y C -0.242 175.663 175.900 0.009 0.000 1.173 19 Y CA -0.148 57.958 58.100 0.011 0.000 1.252 19 Y CB -0.422 38.043 38.460 0.009 0.000 1.123 19 Y HN -0.593 7.506 8.280 -0.030 0.163 0.524 20 C N 1.185 120.531 119.300 0.077 0.000 2.520 20 C HA -0.008 4.495 4.460 0.071 0.000 0.376 20 C C -0.500 174.509 174.990 0.033 0.000 1.268 20 C CA -0.132 58.920 59.018 0.056 0.000 2.414 20 C CB -0.130 27.632 27.740 0.036 0.000 2.521 20 C HN -0.455 7.622 8.230 0.026 0.169 0.618 21 N N 0.000 118.718 118.700 0.031 0.000 1.763 21 N HA 0.000 4.750 4.740 0.017 0.000 0.220 21 N CA 0.000 53.062 53.050 0.020 0.000 0.885 21 N CB 0.000 38.501 38.487 0.023 0.000 1.341 21 N HN 0.000 8.400 8.380 0.034 0.000 0.667