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 4aiy_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 4.004 3.960 0.074 0.000 0.244 1 G C 0.000 174.946 174.900 0.077 0.000 0.946 1 G CA 0.000 45.144 45.100 0.074 0.000 0.502 2 I N 0.017 120.556 120.570 -0.052 0.000 3.971 2 I HA 0.357 4.330 4.170 -0.329 0.000 0.303 2 I C 0.174 176.147 176.117 -0.240 0.000 1.233 2 I CA 0.042 61.147 61.300 -0.324 0.000 1.346 2 I CB 1.119 38.717 38.000 -0.671 0.000 1.273 2 I HN -0.253 7.929 8.210 -0.047 0.000 0.448 3 V N 2.441 122.268 119.914 -0.146 0.000 2.255 3 V HA -0.238 3.807 4.120 -0.124 0.000 0.243 3 V C 1.702 177.757 176.094 -0.065 0.000 1.038 3 V CA 3.508 65.746 62.300 -0.103 0.000 1.008 3 V CB -0.570 31.210 31.823 -0.071 0.000 0.645 3 V HN -0.389 7.732 8.190 -0.114 0.000 0.449 4 E N -1.148 119.028 120.200 -0.040 0.000 2.267 4 E HA -0.313 4.026 4.350 -0.019 0.000 0.197 4 E C 2.130 178.721 176.600 -0.014 0.000 0.998 4 E CA 2.810 59.198 56.400 -0.020 0.000 0.830 4 E CB -0.290 29.406 29.700 -0.006 0.000 0.751 4 E HN 0.139 8.476 8.360 -0.038 0.000 0.491 5 Q N -2.701 117.089 119.800 -0.017 0.000 2.163 5 Q HA -0.150 4.201 4.340 0.018 0.000 0.198 5 Q C 1.842 177.836 176.000 -0.010 0.000 0.954 5 Q CA 3.015 58.822 55.803 0.005 0.000 0.851 5 Q CB 0.131 28.894 28.738 0.043 0.000 0.928 5 Q HN -0.044 8.074 8.270 -0.034 0.132 0.459 6 c N -2.748 115.823 118.600 -0.049 0.000 2.735 6 c HA 0.150 4.771 4.570 -0.021 -0.063 0.271 6 c C 0.897 174.964 174.090 -0.039 0.000 1.281 6 c CA 0.333 56.633 56.329 -0.048 0.000 1.719 6 c CB -0.824 41.629 42.510 -0.095 0.000 2.024 6 c HN -0.247 7.850 8.230 -0.080 0.084 0.566 7 C N 0.586 119.861 119.300 -0.040 0.000 2.480 7 C HA 0.112 4.554 4.460 -0.029 0.000 0.317 7 C C 0.047 175.027 174.990 -0.018 0.000 1.300 7 C CA 1.073 60.073 59.018 -0.030 0.000 1.706 7 C CB -2.320 25.400 27.740 -0.034 0.000 1.840 7 C HN 0.780 8.875 8.230 -0.046 0.107 0.596 8 T N -1.641 112.906 114.554 -0.012 0.000 3.058 8 T HA 0.091 4.438 4.350 -0.006 0.000 0.247 8 T C 0.437 175.137 174.700 -0.001 0.000 0.987 8 T CA 0.784 62.881 62.100 -0.005 0.000 1.062 8 T CB 1.182 70.050 68.868 -0.000 0.000 1.048 8 T HN -0.235 7.900 8.240 -0.013 0.098 0.468 9 S N 0.108 115.809 115.700 0.002 0.000 3.082 9 S HA 0.145 4.617 4.470 0.004 0.000 0.253 9 S C -0.591 174.013 174.600 0.007 0.000 0.961 9 S CA 0.052 58.256 58.200 0.006 0.000 1.129 9 S CB 1.318 64.525 63.200 0.012 0.000 1.083 9 S HN -0.297 8.014 8.310 0.001 0.000 0.605 10 I N -0.115 120.456 120.570 0.000 0.000 8.714 10 I HA -0.543 3.749 4.170 -0.010 -0.128 0.126 10 I C -0.718 175.406 176.117 0.012 0.000 1.854 10 I CA 0.908 62.208 61.300 -0.001 0.000 2.050 10 I CB -0.757 37.243 38.000 -0.000 0.000 3.870 10 I HN -0.647 7.560 8.210 -0.005 0.000 0.173 11 c N 6.718 125.325 118.600 0.011 0.000 2.595 11 c HA -0.005 4.597 4.570 0.054 0.000 0.384 11 c C 0.373 174.488 174.090 0.042 0.000 1.289 11 c CA -0.646 55.708 56.329 0.041 0.000 2.372 11 c CB 0.764 43.306 42.510 0.053 0.000 2.593 11 c HN 0.262 8.489 8.230 -0.005 0.000 0.639 12 S N 1.313 117.054 115.700 0.067 0.000 2.652 12 S HA 0.216 4.704 4.470 0.030 0.000 0.270 12 S C 1.079 175.690 174.600 0.019 0.000 1.243 12 S CA -1.317 56.917 58.200 0.056 0.000 0.999 12 S CB 1.741 65.011 63.200 0.117 0.000 0.973 12 S HN 0.048 8.689 8.310 0.091 -0.277 0.544 13 L N 2.088 123.260 121.223 -0.086 0.000 2.043 13 L HA -0.318 3.950 4.340 -0.120 0.000 0.212 13 L C 1.305 178.051 176.870 -0.206 0.000 1.075 13 L CA 3.613 58.328 54.840 -0.209 0.000 0.752 13 L CB -0.047 41.769 42.059 -0.405 0.000 0.891 13 L HN 0.489 8.666 8.230 -0.089 0.000 0.432 14 Y N -5.353 114.967 120.300 0.033 0.000 2.352 14 Y HA -0.356 4.206 4.550 0.021 0.000 0.292 14 Y C 2.468 178.390 175.900 0.036 0.000 1.136 14 Y CA 2.522 60.638 58.100 0.026 0.000 1.227 14 Y CB -1.039 37.430 38.460 0.015 0.000 0.991 14 Y HN -0.020 8.126 8.280 -0.219 0.003 0.545 15 Q N -1.013 118.904 119.800 0.195 0.000 2.187 15 Q HA -0.220 4.208 4.340 0.145 0.000 0.199 15 Q C 2.135 178.288 176.000 0.254 0.000 0.957 15 Q CA 2.604 58.518 55.803 0.185 0.000 0.857 15 Q CB 0.044 28.893 28.738 0.185 0.000 0.929 15 Q HN -0.458 7.767 8.270 0.173 0.150 0.453 16 L N -2.012 119.339 121.223 0.213 0.000 2.217 16 L HA -0.264 4.367 4.340 0.486 0.000 0.211 16 L C 2.437 179.454 176.870 0.246 0.000 1.107 16 L CA 2.535 57.544 54.840 0.282 0.000 0.783 16 L CB -0.307 41.816 42.059 0.107 0.000 0.919 16 L HN -0.117 8.100 8.230 0.129 0.090 0.442 17 E N -0.106 120.166 120.200 0.120 0.000 2.118 17 E HA -0.365 4.023 4.350 0.064 0.000 0.195 17 E C 2.455 179.065 176.600 0.016 0.000 0.992 17 E CA 3.382 59.823 56.400 0.069 0.000 0.804 17 E CB -0.496 29.244 29.700 0.067 0.000 0.741 17 E HN -0.375 8.023 8.360 0.101 0.022 0.458 18 N N -1.747 116.907 118.700 -0.078 0.000 2.258 18 N HA -0.279 4.349 4.740 -0.187 0.000 0.187 18 N C 1.294 176.564 175.510 -0.400 0.000 1.012 18 N CA 2.354 55.222 53.050 -0.303 0.000 0.870 18 N CB -0.326 37.847 38.487 -0.524 0.000 0.977 18 N HN -0.413 7.943 8.380 -0.023 0.010 0.434 19 Y N -5.112 115.196 120.300 0.014 0.000 2.500 19 Y HA -0.026 4.529 4.550 0.009 0.000 0.270 19 Y C 0.173 176.077 175.900 0.006 0.000 1.134 19 Y CA -0.088 58.017 58.100 0.009 0.000 1.293 19 Y CB -0.194 38.270 38.460 0.006 0.000 1.063 19 Y HN -0.752 7.417 8.280 0.049 0.140 0.534 20 C N 0.878 120.253 119.300 0.125 0.000 2.775 20 C HA -0.142 4.369 4.460 0.085 0.000 0.391 20 C C 0.402 175.422 174.990 0.050 0.000 1.295 20 C CA 0.922 59.986 59.018 0.077 0.000 2.119 20 C CB 0.401 28.171 27.740 0.049 0.000 2.705 20 C HN -0.217 7.882 8.230 0.103 0.193 0.710 21 N N 0.000 118.723 118.700 0.039 0.000 1.763 21 N HA 0.000 4.756 4.740 0.027 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 0.026 0.000 1.341 21 N HN 0.000 8.403 8.380 0.038 0.000 0.667