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 6rlx_1_B DATA FIRST_RESID -2 DATA SEQUENCE SWMEEVIKLC GRELVRAQIA ICGMSTW 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 -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.513 174.600 -0.145 0.000 1.055 -2 S CA 0.000 58.129 58.200 -0.119 0.000 1.107 -2 S CB 0.000 62.997 63.200 -0.339 0.000 0.593 -1 W N 1.969 123.263 121.300 -0.010 0.000 2.424 -1 W HA 0.002 4.662 4.660 -0.000 0.000 0.264 -1 W C 1.173 177.687 176.519 -0.009 0.000 1.229 -1 W CA 0.772 58.110 57.345 -0.012 0.000 1.208 -1 W CB -1.068 28.382 29.460 -0.017 0.000 1.127 -1 W HN 0.658 nan 8.180 nan 0.000 0.588 0 M N 0.808 119.839 119.600 -0.949 0.000 2.476 0 M HA -0.102 4.378 4.480 0.001 0.000 0.262 0 M C 1.471 177.590 176.300 -0.302 0.000 1.079 0 M CA 1.357 56.195 55.300 -0.771 0.000 1.104 0 M CB -0.251 31.799 32.600 -0.918 0.000 1.409 0 M HN -0.177 nan 8.290 nan 0.000 0.467 1 E N 0.404 120.475 120.200 -0.214 0.000 2.442 1 E HA 0.019 4.369 4.350 0.001 0.000 0.195 1 E C 0.329 176.902 176.600 -0.046 0.000 1.030 1 E CA 0.168 56.503 56.400 -0.109 0.000 0.869 1 E CB -0.215 29.432 29.700 -0.088 0.000 0.857 1 E HN 0.529 nan 8.360 nan 0.000 0.505 2 E N 1.017 121.210 120.200 -0.010 0.000 2.413 2 E HA 0.070 4.420 4.350 0.001 0.000 0.263 2 E C -0.666 175.949 176.600 0.025 0.000 1.015 2 E CA -0.067 56.351 56.400 0.031 0.000 0.916 2 E CB 0.750 30.499 29.700 0.083 0.000 0.947 2 E HN -0.253 nan 8.360 nan 0.000 0.440 3 V N 6.548 126.474 119.914 0.021 0.000 2.435 3 V HA 0.374 4.494 4.120 0.001 0.000 0.290 3 V C 0.288 176.397 176.094 0.024 0.000 1.030 3 V CA -0.536 61.774 62.300 0.017 0.000 0.881 3 V CB 0.875 32.703 31.823 0.008 0.000 0.983 3 V HN 0.572 nan 8.190 nan 0.000 0.445 4 I N 1.333 121.918 120.570 0.025 0.000 2.846 4 I HA 0.752 4.923 4.170 0.001 0.000 0.307 4 I C -0.644 175.484 176.117 0.018 0.000 1.053 4 I CA -0.871 60.444 61.300 0.025 0.000 1.050 4 I CB 2.193 40.214 38.000 0.035 0.000 1.239 4 I HN 0.579 nan 8.210 nan 0.000 0.439 5 K N 5.953 126.363 120.400 0.016 0.000 2.705 5 K HA 0.650 4.970 4.320 0.001 0.000 0.238 5 K C -2.245 174.362 176.600 0.012 0.000 0.996 5 K CA -0.436 55.859 56.287 0.012 0.000 1.007 5 K CB 1.181 33.687 32.500 0.009 0.000 1.206 5 K HN 0.833 nan 8.250 nan 0.000 0.488 6 L N 2.860 124.091 121.223 0.012 0.000 2.424 6 L HA 0.651 4.991 4.340 0.001 0.000 0.258 6 L C -0.997 175.878 176.870 0.010 0.000 0.995 6 L CA -1.081 53.766 54.840 0.011 0.000 0.821 6 L CB 2.356 44.423 42.059 0.013 0.000 1.383 6 L HN 0.634 nan 8.230 nan 0.000 0.410 7 C N 0.144 119.449 119.300 0.008 0.000 2.971 7 C HA 0.886 5.346 4.460 0.001 0.000 0.310 7 C C 1.073 176.066 174.990 0.006 0.000 1.285 7 C CA 0.040 59.062 59.018 0.007 0.000 1.593 7 C CB 0.962 28.705 27.740 0.005 0.000 2.076 7 C HN 1.131 nan 8.230 nan 0.000 0.472 8 G N 1.921 110.724 108.800 0.006 0.000 2.634 8 G HA2 -0.296 3.664 3.960 0.001 0.000 0.309 8 G HA3 -0.296 3.664 3.960 0.001 0.000 0.309 8 G C 0.991 175.894 174.900 0.004 0.000 1.265 8 G CA 1.001 46.104 45.100 0.005 0.000 0.998 8 G HN 0.882 nan 8.290 nan 0.000 0.551 9 R N 0.448 120.950 120.500 0.003 0.000 2.117 9 R HA -0.083 4.257 4.340 0.001 0.000 0.243 9 R C 2.553 178.855 176.300 0.002 0.000 1.143 9 R CA 1.977 58.079 56.100 0.002 0.000 0.968 9 R CB -0.329 29.972 30.300 0.001 0.000 0.863 9 R HN 0.663 nan 8.270 nan 0.000 0.444 10 E N 0.559 120.760 120.200 0.003 0.000 2.106 10 E HA -0.155 4.195 4.350 0.001 0.000 0.192 10 E C 1.765 178.369 176.600 0.007 0.000 0.984 10 E CA 0.652 57.054 56.400 0.004 0.000 0.806 10 E CB -0.045 29.658 29.700 0.004 0.000 0.750 10 E HN 0.096 nan 8.360 nan 0.000 0.458 11 L N -0.052 121.176 121.223 0.008 0.000 2.027 11 L HA -0.134 4.206 4.340 0.001 0.000 0.206 11 L C 2.036 178.913 176.870 0.012 0.000 1.074 11 L CA 1.374 56.221 54.840 0.012 0.000 0.745 11 L CB -0.414 41.652 42.059 0.012 0.000 0.898 11 L HN 0.004 nan 8.230 nan 0.000 0.433 12 V N 0.090 120.009 119.914 0.008 0.000 2.332 12 V HA -0.311 3.809 4.120 0.001 0.000 0.248 12 V C 2.728 178.826 176.094 0.005 0.000 1.055 12 V CA 2.219 64.523 62.300 0.007 0.000 1.038 12 V CB -0.688 31.138 31.823 0.005 0.000 0.651 12 V HN 0.472 nan 8.190 nan 0.000 0.450 13 R N 0.177 120.678 120.500 0.002 0.000 2.096 13 R HA -0.094 4.247 4.340 0.001 0.000 0.235 13 R C 2.422 178.720 176.300 -0.003 0.000 1.127 13 R CA 1.433 57.531 56.100 -0.003 0.000 0.968 13 R CB -0.609 29.687 30.300 -0.006 0.000 0.861 13 R HN 0.535 nan 8.270 nan 0.000 0.440 14 A N 0.949 123.773 122.820 0.005 0.000 1.930 14 A HA -0.245 4.076 4.320 0.001 0.000 0.217 14 A C 2.141 179.738 177.584 0.020 0.000 1.175 14 A CA 1.459 53.503 52.037 0.012 0.000 0.627 14 A CB -0.422 18.592 19.000 0.023 0.000 0.815 14 A HN 0.251 nan 8.150 nan 0.000 0.443 15 Q N 0.273 120.086 119.800 0.022 0.000 2.061 15 Q HA -0.144 4.196 4.340 0.001 0.000 0.204 15 Q C 1.733 177.745 176.000 0.020 0.000 0.984 15 Q CA 2.111 57.932 55.803 0.029 0.000 0.846 15 Q CB -0.507 28.245 28.738 0.024 0.000 0.902 15 Q HN 0.682 nan 8.270 nan 0.000 0.421 16 I N 0.165 120.739 120.570 0.007 0.000 2.163 16 I HA -0.312 3.858 4.170 0.001 0.000 0.243 16 I C 2.272 178.377 176.117 -0.019 0.000 1.085 16 I CA 1.183 62.480 61.300 -0.004 0.000 1.347 16 I CB -0.558 37.437 38.000 -0.007 0.000 1.044 16 I HN 0.349 nan 8.210 nan 0.000 0.408 17 A N 0.767 123.569 122.820 -0.030 0.000 1.930 17 A HA -0.149 4.171 4.320 0.001 0.000 0.217 17 A C 2.291 179.821 177.584 -0.089 0.000 1.175 17 A CA 1.384 53.381 52.037 -0.066 0.000 0.627 17 A CB -0.774 18.182 19.000 -0.073 0.000 0.815 17 A HN 0.381 nan 8.150 nan 0.000 0.443 18 I N -0.654 119.895 120.570 -0.035 0.000 2.179 18 I HA -0.331 3.840 4.170 0.001 0.000 0.242 18 I C 2.429 178.565 176.117 0.031 0.000 1.088 18 I CA 1.265 62.575 61.300 0.017 0.000 1.357 18 I CB -0.406 37.686 38.000 0.153 0.000 1.051 18 I HN 0.371 nan 8.210 nan 0.000 0.409 19 C N 0.756 120.074 119.300 0.030 0.000 2.435 19 C HA -0.041 4.419 4.460 0.001 0.000 0.279 19 C C 2.910 177.898 174.990 -0.003 0.000 1.321 19 C CA 0.857 59.895 59.018 0.034 0.000 1.752 19 C CB -1.696 26.062 27.740 0.030 0.000 1.959 19 C HN 0.675 nan 8.230 nan 0.000 0.500 20 G N -0.337 108.440 108.800 -0.038 0.000 2.448 20 G HA2 -0.220 3.740 3.960 0.001 0.000 0.219 20 G HA3 -0.220 3.740 3.960 0.001 0.000 0.219 20 G C 1.603 176.437 174.900 -0.110 0.000 1.127 20 G CA 0.563 45.625 45.100 -0.065 0.000 0.766 20 G HN 0.517 nan 8.290 nan 0.000 0.552 21 M N 0.756 120.258 119.600 -0.162 0.000 2.394 21 M HA 0.071 4.552 4.480 0.001 0.000 0.266 21 M C 1.244 177.437 176.300 -0.178 0.000 1.098 21 M CA 0.477 55.620 55.300 -0.263 0.000 1.149 21 M CB 0.481 32.767 32.600 -0.523 0.000 1.369 21 M HN 0.097 nan 8.290 nan 0.000 0.450 22 S N 1.322 116.994 115.700 -0.047 0.000 3.122 22 S HA 0.116 4.587 4.470 0.001 0.000 0.249 22 S C 0.098 174.710 174.600 0.020 0.000 1.334 22 S CA -0.190 58.047 58.200 0.062 0.000 1.251 22 S CB -1.271 62.026 63.200 0.162 0.000 1.034 22 S HN 0.503 nan 8.310 nan 0.000 0.478 23 T N -2.084 112.428 114.554 -0.071 0.000 2.894 23 T HA 0.705 5.055 4.350 0.001 0.000 0.309 23 T C -1.153 173.484 174.700 -0.106 0.000 1.208 23 T CA -0.952 61.141 62.100 -0.011 0.000 1.016 23 T CB 0.980 69.862 68.868 0.024 0.000 1.192 23 T HN 0.352 nan 8.240 nan 0.000 0.491 24 W N 0.000 121.309 121.300 0.015 0.000 2.388 24 W HA 0.000 4.661 4.660 0.001 0.000 0.303 24 W CA 0.000 57.352 57.345 0.011 0.000 1.226 24 W CB 0.000 29.469 29.460 0.014 0.000 1.126 24 W HN 0.000 nan 8.180 nan 0.000 0.535