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 2rod_1_B DATA FIRST_RESID 17 DATA SEQUENCE AELPPEFAAQ LRKIGDKVYC TWSAPDM 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 17 A HA 0.000 4.334 4.320 0.023 0.000 0.244 17 A C 0.000 177.604 177.584 0.034 0.000 1.274 17 A CA 0.000 52.053 52.037 0.027 0.000 0.836 17 A CB 0.000 19.012 19.000 0.019 0.000 0.831 18 E N -0.382 119.848 120.200 0.051 0.000 2.392 18 E HA 0.367 4.748 4.350 0.051 0.000 0.281 18 E C -2.624 174.042 176.600 0.109 0.000 1.088 18 E CA -0.496 55.941 56.400 0.062 0.000 0.850 18 E CB 1.557 31.287 29.700 0.049 0.000 1.267 18 E HN 0.163 8.558 8.360 0.059 0.000 0.438 19 L N 4.101 125.398 121.223 0.124 0.000 2.321 19 L HA 0.410 4.953 4.340 0.338 0.000 0.272 19 L C -2.125 174.870 176.870 0.209 0.000 1.050 19 L CA -1.741 53.240 54.840 0.234 0.000 0.893 19 L CB 1.055 43.225 42.059 0.185 0.000 1.272 19 L HN 0.350 8.633 8.230 0.089 0.000 0.435 20 P HA 0.275 4.669 4.420 -0.043 0.000 0.281 20 P C -1.675 175.440 177.300 -0.309 0.000 1.286 20 P CA -1.819 61.228 63.100 -0.088 0.000 0.772 20 P CB -0.119 31.491 31.700 -0.150 0.000 0.862 21 P HA -0.033 4.390 4.420 0.005 0.000 0.271 21 P C -0.296 176.850 177.300 -0.257 0.000 1.601 21 P CA 0.277 63.302 63.100 -0.124 0.000 0.856 21 P CB -1.748 29.938 31.700 -0.024 0.000 1.820 22 E N 0.204 120.054 120.200 -0.584 0.000 2.250 22 E HA -0.190 4.014 4.350 -0.242 0.000 0.192 22 E C 1.598 177.993 176.600 -0.342 0.000 0.986 22 E CA 2.017 58.155 56.400 -0.437 0.000 0.849 22 E CB -0.492 28.940 29.700 -0.445 0.000 0.797 22 E HN 0.460 8.116 8.360 -0.976 0.119 0.482 23 F N -0.109 119.846 119.950 0.008 0.000 2.134 23 F HA -0.384 4.149 4.527 0.011 0.000 0.299 23 F C 1.970 177.776 175.800 0.010 0.000 1.097 23 F CA 3.691 61.697 58.000 0.009 0.000 1.264 23 F CB -1.608 37.397 39.000 0.008 0.000 1.001 23 F HN -0.773 6.579 8.300 -1.581 0.000 0.479 24 A N -1.135 121.788 122.820 0.173 0.000 1.908 24 A HA -0.354 4.037 4.320 0.118 0.000 0.218 24 A C 1.608 179.223 177.584 0.052 0.000 1.181 24 A CA 2.957 55.056 52.037 0.104 0.000 0.627 24 A CB -1.088 17.960 19.000 0.080 0.000 0.818 24 A HN 0.127 8.377 8.150 0.166 0.000 0.445 25 A N -2.276 120.552 122.820 0.014 0.000 1.872 25 A HA -0.267 4.059 4.320 0.010 0.000 0.214 25 A C 2.302 179.896 177.584 0.016 0.000 1.187 25 A CA 2.615 54.654 52.037 0.003 0.000 0.614 25 A CB -0.774 18.211 19.000 -0.025 0.000 0.826 25 A HN -0.332 7.731 8.150 -0.015 0.079 0.442 26 Q N -0.571 119.239 119.800 0.017 0.000 2.030 26 Q HA -0.307 4.047 4.340 0.022 0.000 0.204 26 Q C 2.528 178.561 176.000 0.056 0.000 0.986 26 Q CA 3.258 59.081 55.803 0.034 0.000 0.843 26 Q CB -0.319 28.445 28.738 0.044 0.000 0.904 26 Q HN 0.157 8.316 8.270 -0.002 0.110 0.420 27 L N -1.497 119.773 121.223 0.077 0.000 2.079 27 L HA -0.410 3.975 4.340 0.075 0.000 0.210 27 L C 2.132 179.039 176.870 0.061 0.000 1.081 27 L CA 3.045 57.930 54.840 0.075 0.000 0.752 27 L CB -0.678 41.432 42.059 0.085 0.000 0.896 27 L HN 0.584 8.758 8.230 0.096 0.113 0.433 28 R N -0.698 119.833 120.500 0.052 0.000 2.070 28 R HA -0.424 3.940 4.340 0.040 0.000 0.233 28 R C 2.227 178.555 176.300 0.046 0.000 1.137 28 R CA 3.756 59.881 56.100 0.042 0.000 0.945 28 R CB -0.216 30.102 30.300 0.030 0.000 0.845 28 R HN -0.357 7.860 8.270 0.052 0.085 0.430 29 K N -0.924 119.501 120.400 0.042 0.000 2.063 29 K HA -0.255 4.231 4.320 0.044 -0.139 0.208 29 K C 2.634 179.268 176.600 0.057 0.000 1.048 29 K CA 3.285 59.598 56.287 0.044 0.000 0.928 29 K CB -0.141 32.378 32.500 0.031 0.000 0.713 29 K HN -0.024 8.248 8.250 0.037 0.000 0.442 30 I N -0.613 119.992 120.570 0.059 0.000 2.163 30 I HA -0.547 3.660 4.170 0.061 0.000 0.243 30 I C 1.863 178.037 176.117 0.095 0.000 1.085 30 I CA 3.907 65.249 61.300 0.070 0.000 1.347 30 I CB -0.349 37.694 38.000 0.070 0.000 1.044 30 I HN 0.432 8.674 8.210 0.055 0.000 0.408 31 G N -0.791 108.066 108.800 0.096 0.000 2.446 31 G HA2 -0.461 3.583 3.960 0.138 0.000 0.217 31 G HA3 -0.461 3.554 3.960 0.090 0.000 0.217 31 G C 0.941 175.941 174.900 0.166 0.000 1.168 31 G CA 2.526 47.698 45.100 0.119 0.000 0.771 31 G HN 0.477 8.703 8.290 0.079 0.111 0.551 32 D N 2.052 122.536 120.400 0.140 0.000 2.104 32 D HA -0.319 4.479 4.640 0.263 0.000 0.194 32 D C 2.424 178.849 176.300 0.209 0.000 0.994 32 D CA 3.372 57.489 54.000 0.196 0.000 0.830 32 D CB -0.570 40.305 40.800 0.124 0.000 0.959 32 D HN -0.287 8.143 8.370 0.100 0.000 0.452 33 K N 0.477 120.949 120.400 0.120 0.000 2.026 33 K HA -0.262 4.084 4.320 0.042 0.000 0.208 33 K C 2.574 179.209 176.600 0.058 0.000 1.048 33 K CA 3.107 59.432 56.287 0.063 0.000 0.929 33 K CB 0.043 32.564 32.500 0.035 0.000 0.713 33 K HN -0.434 7.877 8.250 0.102 0.000 0.439 34 V N 0.549 120.535 119.914 0.120 0.000 2.287 34 V HA -0.480 3.680 4.120 0.067 0.000 0.248 34 V C 1.654 177.915 176.094 0.279 0.000 1.053 34 V CA 4.449 66.858 62.300 0.182 0.000 1.027 34 V CB -0.682 31.302 31.823 0.270 0.000 0.646 34 V HN 0.414 8.571 8.190 0.131 0.111 0.447 35 Y N 1.535 121.941 120.300 0.177 0.000 2.165 35 Y HA -0.419 4.276 4.550 0.242 0.000 0.286 35 Y C 2.056 178.033 175.900 0.129 0.000 1.155 35 Y CA 3.954 62.156 58.100 0.171 0.000 1.164 35 Y CB -0.535 37.986 38.460 0.102 0.000 0.978 35 Y HN 0.442 8.831 8.280 0.368 0.112 0.513 36 C N -1.645 117.453 119.300 -0.336 0.000 2.432 36 C HA -0.127 3.877 4.460 -0.760 0.000 0.280 36 C C 1.869 176.709 174.990 -0.251 0.000 1.353 36 C CA 3.531 62.292 59.018 -0.428 0.000 1.766 36 C CB -0.475 27.152 27.740 -0.189 0.000 1.924 36 C HN 0.019 8.246 8.230 -0.006 0.000 0.509 37 T N 2.102 116.546 114.554 -0.183 0.000 2.937 37 T HA -0.145 4.067 4.350 -0.230 0.000 0.260 37 T C 0.209 174.727 174.700 -0.304 0.000 1.051 37 T CA 4.390 66.330 62.100 -0.267 0.000 1.141 37 T CB -0.138 68.515 68.868 -0.358 0.000 0.879 37 T HN -0.155 7.866 8.240 -0.117 0.149 0.459 38 W N -2.011 119.242 121.300 -0.077 0.000 2.523 38 W HA -0.063 4.577 4.660 -0.033 0.000 0.278 38 W C 1.095 177.573 176.519 -0.069 0.000 1.236 38 W CA 0.919 58.236 57.345 -0.046 0.000 1.306 38 W CB 0.606 30.064 29.460 -0.002 0.000 1.101 38 W HN -0.261 7.954 8.180 0.059 0.000 0.577 39 S N -3.041 112.691 115.700 0.054 0.000 2.387 39 S HA -0.205 4.301 4.470 0.060 0.000 0.226 39 S C 0.496 175.074 174.600 -0.036 0.000 1.026 39 S CA 1.582 59.765 58.200 -0.028 0.000 0.972 39 S CB 0.503 63.563 63.200 -0.233 0.000 0.814 39 S HN -0.258 8.025 8.310 -0.044 0.000 0.477 40 A N 3.665 126.438 122.820 -0.080 0.000 2.269 40 A HA 0.333 4.623 4.320 -0.049 0.000 0.302 40 A C -2.198 175.357 177.584 -0.048 0.000 1.266 40 A CA -2.393 49.603 52.037 -0.067 0.000 0.894 40 A CB -0.184 18.758 19.000 -0.095 0.000 1.147 40 A HN -0.699 7.379 8.150 -0.121 0.000 0.537 41 P HA 0.164 4.583 4.420 -0.001 0.000 0.279 41 P C -0.910 176.373 177.300 -0.028 0.000 1.276 41 P CA -1.212 61.882 63.100 -0.009 0.000 0.801 41 P CB 0.934 32.641 31.700 0.012 0.000 1.127 42 D N -0.045 120.341 120.400 -0.024 0.000 2.745 42 D HA -0.004 4.610 4.640 -0.043 0.000 0.229 42 D C -0.620 175.669 176.300 -0.020 0.000 1.088 42 D CA 1.007 54.989 54.000 -0.030 0.000 1.054 42 D CB -1.834 38.950 40.800 -0.027 0.000 1.132 42 D HN 0.146 8.508 8.370 -0.013 0.000 0.464 43 M N 0.000 119.588 119.600 -0.020 0.000 2.572 43 M HA 0.000 4.473 4.480 -0.012 0.000 0.227 43 M CA 0.000 55.291 55.300 -0.015 0.000 0.988 43 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 43 M HN 0.000 8.206 8.290 -0.026 0.068 0.411