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 3ir0_1_E 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 3.960 3.960 0.001 0.000 0.244 1 G C 0.000 174.868 174.900 -0.054 0.000 0.946 1 G CA 0.000 45.123 45.100 0.039 0.000 0.502 2 I N 0.254 120.693 120.570 -0.219 0.000 2.226 2 I HA -0.068 4.102 4.170 0.001 0.000 0.245 2 I C 2.681 178.656 176.117 -0.236 0.000 1.100 2 I CA 1.694 62.765 61.300 -0.382 0.000 1.374 2 I CB -0.028 37.339 38.000 -1.055 0.000 1.057 2 I HN 0.296 nan 8.210 nan 0.000 0.413 3 V N 0.489 120.282 119.914 -0.202 0.000 2.295 3 V HA -0.258 3.863 4.120 0.001 0.000 0.246 3 V C 2.414 178.460 176.094 -0.079 0.000 1.049 3 V CA 1.933 64.159 62.300 -0.124 0.000 1.024 3 V CB -0.956 30.811 31.823 -0.093 0.000 0.648 3 V HN 0.380 nan 8.190 nan 0.000 0.447 4 E N 0.189 120.352 120.200 -0.063 0.000 1.998 4 E HA -0.232 4.118 4.350 0.001 0.000 0.196 4 E C 2.267 178.848 176.600 -0.033 0.000 1.003 4 E CA 1.411 57.789 56.400 -0.036 0.000 0.829 4 E CB -0.600 29.088 29.700 -0.020 0.000 0.777 4 E HN 0.518 nan 8.360 nan 0.000 0.460 5 Q N -0.337 119.445 119.800 -0.030 0.000 2.268 5 Q HA -0.205 4.136 4.340 0.001 0.000 0.210 5 Q C 1.823 177.808 176.000 -0.026 0.000 0.988 5 Q CA 1.454 57.244 55.803 -0.022 0.000 0.883 5 Q CB -0.168 28.563 28.738 -0.012 0.000 0.911 5 Q HN 0.352 nan 8.270 nan 0.000 0.430 6 c N -1.583 116.988 118.600 -0.048 0.000 2.495 6 c HA 0.009 4.579 4.570 0.001 0.000 0.275 6 c C 2.696 176.763 174.090 -0.037 0.000 1.392 6 c CA 0.074 56.377 56.329 -0.044 0.000 1.766 6 c CB -0.794 41.676 42.510 -0.068 0.000 1.933 6 c HN 0.702 nan 8.230 nan 0.000 0.519 7 C N 0.961 120.237 119.300 -0.039 0.000 2.535 7 C HA 0.028 4.489 4.460 0.001 0.000 0.310 7 C C 2.952 177.929 174.990 -0.022 0.000 1.344 7 C CA 1.585 60.584 59.018 -0.031 0.000 1.831 7 C CB -1.267 26.452 27.740 -0.035 0.000 2.284 7 C HN 0.718 nan 8.230 nan 0.000 0.523 8 T N -1.030 113.511 114.554 -0.021 0.000 2.814 8 T HA 0.112 4.462 4.350 0.001 0.000 0.254 8 T C 1.244 175.938 174.700 -0.010 0.000 1.037 8 T CA 1.368 63.459 62.100 -0.013 0.000 1.143 8 T CB -0.406 68.455 68.868 -0.012 0.000 0.866 8 T HN 0.414 nan 8.240 nan 0.000 0.431 9 S N 1.090 116.785 115.700 -0.009 0.000 2.521 9 S HA 0.675 5.146 4.470 0.001 0.000 0.278 9 S C 0.191 174.788 174.600 -0.005 0.000 1.140 9 S CA -0.751 57.446 58.200 -0.004 0.000 1.028 9 S CB 0.384 63.585 63.200 0.001 0.000 1.203 9 S HN 0.638 nan 8.310 nan 0.000 0.491 10 I N 0.209 120.780 120.570 0.001 0.000 2.441 10 I HA 0.725 4.895 4.170 0.001 0.000 0.295 10 I C -0.732 175.390 176.117 0.008 0.000 0.994 10 I CA -0.926 60.375 61.300 0.002 0.000 1.144 10 I CB 0.931 38.935 38.000 0.006 0.000 1.314 10 I HN 0.674 nan 8.210 nan 0.000 0.445 11 c N 3.187 121.790 118.600 0.005 0.000 2.561 11 c HA 0.842 5.412 4.570 0.001 0.000 0.319 11 c C 0.662 174.763 174.090 0.019 0.000 1.198 11 c CA -0.446 55.893 56.329 0.017 0.000 1.665 11 c CB 0.909 43.426 42.510 0.012 0.000 2.258 11 c HN 0.966 nan 8.230 nan 0.000 0.493 12 S N 2.499 118.225 115.700 0.043 0.000 2.632 12 S HA 0.418 4.889 4.470 0.001 0.000 0.267 12 S C 0.970 175.573 174.600 0.006 0.000 1.276 12 S CA -0.773 57.453 58.200 0.044 0.000 0.998 12 S CB 0.492 63.766 63.200 0.122 0.000 0.953 12 S HN 0.826 nan 8.310 nan 0.000 0.547 13 L N -0.042 121.128 121.223 -0.088 0.000 2.081 13 L HA -0.182 4.158 4.340 0.001 0.000 0.212 13 L C 2.212 178.974 176.870 -0.179 0.000 1.080 13 L CA 1.721 56.451 54.840 -0.183 0.000 0.754 13 L CB -0.831 41.028 42.059 -0.333 0.000 0.893 13 L HN 0.728 nan 8.230 nan 0.000 0.433 14 Y N 0.161 120.475 120.300 0.023 0.000 2.181 14 Y HA -0.253 4.298 4.550 0.000 0.000 0.288 14 Y C 2.820 178.743 175.900 0.040 0.000 1.146 14 Y CA 1.156 59.272 58.100 0.026 0.000 1.164 14 Y CB -0.645 37.826 38.460 0.019 0.000 0.982 14 Y HN 0.203 nan 8.280 nan 0.000 0.515 15 Q N -0.337 119.573 119.800 0.183 0.000 2.124 15 Q HA -0.180 4.160 4.340 0.001 0.000 0.202 15 Q C 2.305 178.394 176.000 0.149 0.000 0.977 15 Q CA 1.194 57.084 55.803 0.144 0.000 0.850 15 Q CB -0.325 28.478 28.738 0.109 0.000 0.901 15 Q HN 0.488 nan 8.270 nan 0.000 0.429 16 L N 0.667 121.946 121.223 0.094 0.000 2.083 16 L HA -0.206 4.135 4.340 0.001 0.000 0.209 16 L C 2.177 179.128 176.870 0.135 0.000 1.083 16 L CA 1.271 56.163 54.840 0.087 0.000 0.752 16 L CB -0.308 41.762 42.059 0.018 0.000 0.899 16 L HN 0.358 nan 8.230 nan 0.000 0.433 17 E N -0.066 120.197 120.200 0.105 0.000 2.204 17 E HA -0.196 4.154 4.350 0.001 0.000 0.195 17 E C 1.530 178.188 176.600 0.097 0.000 0.990 17 E CA 0.711 57.166 56.400 0.092 0.000 0.821 17 E CB 0.060 29.821 29.700 0.101 0.000 0.750 17 E HN 0.544 nan 8.360 nan 0.000 0.477 18 N N -0.119 118.648 118.700 0.113 0.000 2.573 18 N HA -0.144 4.597 4.740 0.001 0.000 0.187 18 N C 0.660 176.126 175.510 -0.074 0.000 1.107 18 N CA 0.842 53.906 53.050 0.023 0.000 0.918 18 N CB -0.082 38.411 38.487 0.010 0.000 0.966 18 N HN 0.303 nan 8.380 nan 0.000 0.448 19 Y N -0.007 120.303 120.300 0.015 0.000 2.457 19 Y HA 0.193 4.743 4.550 0.001 0.000 0.263 19 Y C 0.758 176.662 175.900 0.007 0.000 1.164 19 Y CA -0.535 57.571 58.100 0.010 0.000 1.274 19 Y CB 0.305 38.769 38.460 0.007 0.000 1.097 19 Y HN -0.072 nan 8.280 nan 0.000 0.523 20 C N 1.070 120.422 119.300 0.087 0.000 2.534 20 C HA 0.233 4.693 4.460 0.001 0.000 0.385 20 C C 0.860 175.865 174.990 0.024 0.000 1.264 20 C CA -1.113 57.939 59.018 0.057 0.000 2.342 20 C CB 0.061 27.827 27.740 0.043 0.000 2.564 20 C HN 0.338 nan 8.230 nan 0.000 0.603 21 N N 0.000 118.714 118.700 0.023 0.000 1.763 21 N HA 0.000 4.740 4.740 0.001 0.000 0.220 21 N CA 0.000 53.056 53.050 0.010 0.000 0.885 21 N CB 0.000 38.495 38.487 0.013 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667