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 1riw_1_A DATA FIRST_RESID 7 DATA SEQUENCE ADCGLRPLFE KKSLEDKTER ELLESYI 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 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.590 177.584 0.009 0.000 1.274 7 A CA 0.000 52.041 52.037 0.007 0.000 0.836 7 A CB 0.000 19.004 19.000 0.006 0.000 0.831 8 D N 1.105 121.512 120.400 0.011 0.000 2.424 8 D HA 0.194 4.836 4.640 0.004 0.000 0.220 8 D C 0.861 177.171 176.300 0.017 0.000 1.150 8 D CA 0.467 54.476 54.000 0.014 0.000 0.831 8 D CB 0.162 40.971 40.800 0.014 0.000 0.981 8 D HN 0.667 nan 8.370 nan 0.000 0.500 9 C N -1.242 118.067 119.300 0.014 0.000 2.702 9 C HA 0.510 4.973 4.460 0.004 0.000 0.411 9 C C 1.995 176.996 174.990 0.019 0.000 1.286 9 C CA 0.254 59.281 59.018 0.015 0.000 1.979 9 C CB 0.147 27.894 27.740 0.011 0.000 2.728 9 C HN 0.543 nan 8.230 nan 0.000 0.652 10 G N 2.149 110.962 108.800 0.021 0.000 2.220 10 G HA2 -0.239 3.723 3.960 0.004 0.000 0.269 10 G HA3 -0.239 3.723 3.960 0.004 0.000 0.269 10 G C -0.158 174.762 174.900 0.034 0.000 0.977 10 G CA 0.608 45.722 45.100 0.024 0.000 0.634 10 G HN 1.014 nan 8.290 nan 0.000 0.539 11 L N 1.210 122.456 121.223 0.038 0.000 2.277 11 L HA 0.477 4.819 4.340 0.004 0.000 0.284 11 L C 0.840 177.749 176.870 0.064 0.000 1.028 11 L CA -0.900 53.969 54.840 0.050 0.000 0.835 11 L CB 1.142 43.225 42.059 0.040 0.000 1.215 11 L HN 0.079 nan 8.230 nan 0.000 0.425 12 R N 3.824 124.383 120.500 0.098 0.000 2.401 12 R HA 0.120 4.462 4.340 0.004 0.000 0.299 12 R C -1.563 174.804 176.300 0.111 0.000 1.064 12 R CA -1.505 54.675 56.100 0.134 0.000 1.000 12 R CB 0.559 31.003 30.300 0.241 0.000 0.973 12 R HN 0.316 nan 8.270 nan 0.000 0.438 13 P HA -0.197 nan 4.420 nan 0.000 0.215 13 P C 0.673 177.958 177.300 -0.026 0.000 1.157 13 P CA 1.392 64.504 63.100 0.020 0.000 0.874 13 P CB 0.196 31.903 31.700 0.011 0.000 0.790 14 L N -3.999 117.187 121.223 -0.061 0.000 2.599 14 L HA 0.067 4.409 4.340 0.004 0.000 0.230 14 L C 1.241 177.747 176.870 -0.606 0.000 1.141 14 L CA 0.538 55.194 54.840 -0.306 0.000 0.877 14 L CB -0.280 41.550 42.059 -0.382 0.000 1.009 14 L HN -0.007 nan 8.230 nan 0.000 0.447 15 F N -0.846 119.106 119.950 0.004 0.000 1.997 15 F HA 0.114 4.641 4.527 0.000 0.000 0.217 15 F C 2.107 177.909 175.800 0.005 0.000 1.228 15 F CA -0.355 57.648 58.000 0.004 0.000 1.297 15 F CB -0.192 38.810 39.000 0.004 0.000 1.821 15 F HN -0.312 nan 8.300 nan 0.000 0.270 16 E N 1.096 121.435 120.200 0.231 0.000 2.114 16 E HA -0.255 4.097 4.350 0.004 0.000 0.199 16 E C 1.798 178.441 176.600 0.072 0.000 1.008 16 E CA 1.694 58.167 56.400 0.121 0.000 0.810 16 E CB -0.262 29.494 29.700 0.094 0.000 0.739 16 E HN 0.193 nan 8.360 nan 0.000 0.456 17 K N 0.476 120.912 120.400 0.059 0.000 2.209 17 K HA -0.145 4.177 4.320 0.004 0.000 0.204 17 K C 1.170 177.777 176.600 0.011 0.000 1.048 17 K CA 1.222 57.526 56.287 0.028 0.000 0.940 17 K CB 0.102 32.614 32.500 0.020 0.000 0.729 17 K HN -0.011 nan 8.250 nan 0.000 0.451 18 K N -0.504 119.897 120.400 0.001 0.000 2.358 18 K HA 0.061 4.384 4.320 0.004 0.000 0.197 18 K C 0.197 176.797 176.600 -0.001 0.000 1.025 18 K CA 0.222 56.497 56.287 -0.019 0.000 1.104 18 K CB 0.817 33.277 32.500 -0.066 0.000 0.855 18 K HN 0.023 nan 8.250 nan 0.000 0.531 19 S N 1.009 116.726 115.700 0.028 0.000 3.749 19 S HA -0.131 4.341 4.470 0.004 0.000 0.348 19 S C -0.324 174.308 174.600 0.053 0.000 1.045 19 S CA 0.186 58.412 58.200 0.042 0.000 1.051 19 S CB -1.369 61.846 63.200 0.026 0.000 0.898 19 S HN 0.251 nan 8.310 nan 0.000 0.472 20 L N 1.386 122.659 121.223 0.084 0.000 2.334 20 L HA 0.634 4.976 4.340 0.004 0.000 0.273 20 L C 0.408 177.454 176.870 0.293 0.000 1.013 20 L CA -0.792 54.120 54.840 0.120 0.000 0.816 20 L CB 1.613 43.674 42.059 0.004 0.000 1.278 20 L HN 0.316 nan 8.230 nan 0.000 0.431 21 E N 0.782 121.131 120.200 0.249 0.000 2.202 21 E HA 0.278 4.631 4.350 0.004 0.000 0.272 21 E C -1.371 175.352 176.600 0.205 0.000 0.951 21 E CA -0.861 55.654 56.400 0.192 0.000 0.813 21 E CB 1.981 31.725 29.700 0.072 0.000 1.151 21 E HN 0.572 nan 8.360 nan 0.000 0.398 22 D N 0.368 120.705 120.400 -0.104 0.000 2.383 22 D HA 0.051 4.694 4.640 0.004 0.000 0.248 22 D C 0.421 176.681 176.300 -0.065 0.000 1.170 22 D CA -0.496 53.386 54.000 -0.197 0.000 0.977 22 D CB 0.776 41.182 40.800 -0.656 0.000 1.120 22 D HN 0.182 nan 8.370 nan 0.000 0.481 23 K N -1.358 119.021 120.400 -0.035 0.000 2.360 23 K HA -0.061 4.261 4.320 0.004 0.000 0.201 23 K C 1.053 177.628 176.600 -0.043 0.000 1.046 23 K CA 1.555 57.831 56.287 -0.019 0.000 0.945 23 K CB -0.235 32.263 32.500 -0.003 0.000 0.750 23 K HN 0.708 nan 8.250 nan 0.000 0.464 24 T N -3.200 111.310 114.554 -0.073 0.000 3.087 24 T HA 0.047 4.399 4.350 0.004 0.000 0.283 24 T C 1.286 175.930 174.700 -0.093 0.000 0.956 24 T CA -0.330 61.726 62.100 -0.073 0.000 0.894 24 T CB 0.145 68.973 68.868 -0.067 0.000 1.160 24 T HN 0.285 nan 8.240 nan 0.000 0.532 25 E N 2.041 122.175 120.200 -0.109 0.000 2.209 25 E HA -0.213 4.139 4.350 0.004 0.000 0.196 25 E C 2.211 178.745 176.600 -0.110 0.000 0.993 25 E CA 0.695 57.027 56.400 -0.113 0.000 0.819 25 E CB -0.330 29.298 29.700 -0.119 0.000 0.745 25 E HN 0.501 nan 8.360 nan 0.000 0.477 26 R N 1.247 121.694 120.500 -0.089 0.000 2.120 26 R HA -0.197 4.146 4.340 0.004 0.000 0.234 26 R C 2.319 178.547 176.300 -0.119 0.000 1.123 26 R CA 1.693 57.741 56.100 -0.087 0.000 0.975 26 R CB -0.148 30.118 30.300 -0.056 0.000 0.866 26 R HN 0.382 nan 8.270 nan 0.000 0.446 27 E N 0.473 120.604 120.200 -0.115 0.000 2.118 27 E HA -0.211 4.142 4.350 0.004 0.000 0.195 27 E C 1.934 178.411 176.600 -0.204 0.000 0.992 27 E CA 1.306 57.631 56.400 -0.125 0.000 0.804 27 E CB -0.040 29.603 29.700 -0.094 0.000 0.741 27 E HN 0.421 nan 8.360 nan 0.000 0.458 28 L N 0.366 121.437 121.223 -0.253 0.000 2.027 28 L HA -0.171 4.171 4.340 0.004 0.000 0.206 28 L C 2.732 179.089 176.870 -0.855 0.000 1.074 28 L CA 0.561 55.124 54.840 -0.461 0.000 0.745 28 L CB -0.546 41.326 42.059 -0.313 0.000 0.898 28 L HN 0.267 nan 8.230 nan 0.000 0.433 29 L N 0.333 121.246 121.223 -0.517 0.000 2.012 29 L HA -0.233 4.109 4.340 0.004 0.000 0.210 29 L C 2.368 179.056 176.870 -0.303 0.000 1.073 29 L CA 1.844 56.450 54.840 -0.389 0.000 0.748 29 L CB -0.508 41.467 42.059 -0.141 0.000 0.891 29 L HN 0.206 nan 8.230 nan 0.000 0.431 30 E N -0.686 119.379 120.200 -0.224 0.000 2.153 30 E HA -0.204 4.149 4.350 0.004 0.000 0.194 30 E C 2.199 178.724 176.600 -0.125 0.000 0.988 30 E CA 1.358 57.680 56.400 -0.131 0.000 0.811 30 E CB -0.208 29.433 29.700 -0.098 0.000 0.746 30 E HN 0.766 nan 8.360 nan 0.000 0.466 31 S N 0.210 115.781 115.700 -0.214 0.000 2.428 31 S HA -0.122 4.351 4.470 0.004 0.000 0.230 31 S C 0.778 175.402 174.600 0.041 0.000 1.014 31 S CA 0.279 58.416 58.200 -0.106 0.000 0.957 31 S CB -0.257 62.871 63.200 -0.119 0.000 0.784 31 S HN 0.135 nan 8.310 nan 0.000 0.499 32 Y N 2.287 122.582 120.300 -0.007 0.000 2.518 32 Y HA 0.489 5.041 4.550 0.004 0.000 0.337 32 Y C 0.528 176.425 175.900 -0.005 0.000 1.261 32 Y CA -2.321 55.775 58.100 -0.006 0.000 1.856 32 Y CB -1.686 36.770 38.460 -0.006 0.000 1.798 32 Y HN 0.211 nan 8.280 nan 0.000 0.440 33 I N 0.000 120.651 120.570 0.135 0.000 2.984 33 I HA 0.000 4.172 4.170 0.004 0.000 0.288 33 I CA 0.000 61.344 61.300 0.073 0.000 1.566 33 I CB 0.000 38.027 38.000 0.045 0.000 1.214 33 I HN 0.000 nan 8.210 nan 0.000 0.494