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 1w5j_1_C DATA FIRST_RESID 1 DATA SEQUENCE RMRQIEDRLE EILSKLYHIC NELARIRRLL GER 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.300 176.300 0.001 0.000 0.893 1 R CA 0.000 56.100 56.100 0.000 0.000 0.921 1 R CB 0.000 30.300 30.300 0.000 0.000 0.687 2 M N 1.204 120.804 119.600 0.001 0.000 2.202 2 M HA -0.027 4.453 4.480 0.000 0.000 0.262 2 M C 2.023 178.324 176.300 0.002 0.000 1.063 2 M CA 2.275 57.576 55.300 0.001 0.000 1.097 2 M CB -0.348 32.253 32.600 0.001 0.000 1.382 2 M HN 0.070 nan 8.290 nan 0.000 0.413 3 R N -0.509 119.993 120.500 0.002 0.000 2.148 3 R HA -0.030 4.310 4.340 0.000 0.000 0.223 3 R C 2.052 178.353 176.300 0.003 0.000 1.088 3 R CA 1.956 58.058 56.100 0.003 0.000 0.985 3 R CB -0.774 29.527 30.300 0.003 0.000 0.880 3 R HN 0.794 nan 8.270 nan 0.000 0.451 4 Q N -0.533 119.268 119.800 0.002 0.000 2.137 4 Q HA 0.084 4.425 4.340 0.000 0.000 0.198 4 Q C 2.292 178.292 176.000 0.000 0.000 0.960 4 Q CA 1.771 57.575 55.803 0.001 0.000 0.847 4 Q CB -0.176 28.562 28.738 0.001 0.000 0.915 4 Q HN 0.428 nan 8.270 nan 0.000 0.448 5 I N 1.206 121.776 120.570 -0.000 0.000 2.163 5 I HA -0.313 3.857 4.170 0.000 0.000 0.243 5 I C 1.989 178.105 176.117 -0.001 0.000 1.085 5 I CA 1.486 62.785 61.300 -0.001 0.000 1.347 5 I CB -0.175 37.824 38.000 -0.002 0.000 1.044 5 I HN 0.206 nan 8.210 nan 0.000 0.408 6 E N 0.531 120.731 120.200 0.001 0.000 2.077 6 E HA -0.233 4.117 4.350 0.000 0.000 0.193 6 E C 1.769 178.371 176.600 0.004 0.000 0.989 6 E CA 1.414 57.815 56.400 0.003 0.000 0.800 6 E CB -0.128 29.575 29.700 0.005 0.000 0.746 6 E HN 0.476 nan 8.360 nan 0.000 0.452 7 D N 0.304 120.706 120.400 0.005 0.000 2.084 7 D HA -0.160 4.480 4.640 0.000 0.000 0.194 7 D C 2.028 178.331 176.300 0.005 0.000 0.990 7 D CA 1.030 55.034 54.000 0.006 0.000 0.826 7 D CB -0.183 40.620 40.800 0.006 0.000 0.971 7 D HN -0.052 nan 8.370 nan 0.000 0.453 8 R N 0.434 120.934 120.500 0.001 0.000 2.096 8 R HA -0.069 4.271 4.340 0.000 0.000 0.235 8 R C 2.059 178.354 176.300 -0.008 0.000 1.127 8 R CA 0.584 56.683 56.100 -0.003 0.000 0.968 8 R CB -0.760 29.538 30.300 -0.005 0.000 0.861 8 R HN 0.063 nan 8.270 nan 0.000 0.440 9 L N 1.190 122.408 121.223 -0.009 0.000 2.079 9 L HA -0.123 4.217 4.340 0.000 0.000 0.210 9 L C 1.828 178.688 176.870 -0.016 0.000 1.081 9 L CA 1.856 56.686 54.840 -0.016 0.000 0.752 9 L CB -0.819 41.233 42.059 -0.012 0.000 0.896 9 L HN 0.322 nan 8.230 nan 0.000 0.433 10 E N -0.738 119.461 120.200 -0.001 0.000 2.077 10 E HA -0.224 4.126 4.350 0.000 0.000 0.193 10 E C 2.145 178.753 176.600 0.013 0.000 0.989 10 E CA 1.320 57.727 56.400 0.012 0.000 0.800 10 E CB -0.138 29.578 29.700 0.025 0.000 0.746 10 E HN 0.683 nan 8.360 nan 0.000 0.452 11 E N 1.310 121.516 120.200 0.009 0.000 2.110 11 E HA -0.165 4.185 4.350 0.000 0.000 0.193 11 E C 1.819 178.418 176.600 -0.003 0.000 0.988 11 E CA 1.272 57.680 56.400 0.013 0.000 0.804 11 E CB -0.824 28.882 29.700 0.010 0.000 0.745 11 E HN 0.255 nan 8.360 nan 0.000 0.458 12 I N 0.054 120.607 120.570 -0.027 0.000 2.142 12 I HA -0.220 3.950 4.170 0.000 0.000 0.240 12 I C 2.777 178.826 176.117 -0.114 0.000 1.078 12 I CA 1.265 62.532 61.300 -0.056 0.000 1.343 12 I CB -0.234 37.733 38.000 -0.056 0.000 1.046 12 I HN 0.236 nan 8.210 nan 0.000 0.405 13 L N 0.101 121.235 121.223 -0.149 0.000 2.021 13 L HA -0.309 4.031 4.340 0.000 0.000 0.215 13 L C 2.768 179.437 176.870 -0.335 0.000 1.074 13 L CA 1.961 56.603 54.840 -0.330 0.000 0.760 13 L CB -0.720 41.208 42.059 -0.219 0.000 0.889 13 L HN 0.351 nan 8.230 nan 0.000 0.433 14 S N -0.267 115.411 115.700 -0.036 0.000 2.368 14 S HA -0.172 4.298 4.470 0.000 0.000 0.224 14 S C 1.995 176.712 174.600 0.195 0.000 1.029 14 S CA 1.109 59.395 58.200 0.144 0.000 0.988 14 S CB -0.049 63.261 63.200 0.183 0.000 0.838 14 S HN 0.350 nan 8.310 nan 0.000 0.462 15 K N 0.787 121.252 120.400 0.107 0.000 2.026 15 K HA 0.019 4.339 4.320 0.000 0.000 0.208 15 K C 2.206 178.838 176.600 0.054 0.000 1.048 15 K CA 1.451 57.810 56.287 0.120 0.000 0.929 15 K CB -0.534 31.992 32.500 0.043 0.000 0.713 15 K HN 0.363 nan 8.250 nan 0.000 0.439 16 L N 0.170 121.339 121.223 -0.090 0.000 2.013 16 L HA -0.252 4.088 4.340 0.000 0.000 0.212 16 L C 2.476 179.278 176.870 -0.114 0.000 1.073 16 L CA 1.448 56.198 54.840 -0.151 0.000 0.753 16 L CB -0.642 41.246 42.059 -0.286 0.000 0.890 16 L HN 0.173 nan 8.230 nan 0.000 0.432 17 Y N -0.595 119.667 120.300 -0.063 0.000 2.193 17 Y HA -0.267 4.283 4.550 0.000 0.000 0.285 17 Y C 2.794 178.582 175.900 -0.186 0.000 1.166 17 Y CA 1.069 59.075 58.100 -0.155 0.000 1.181 17 Y CB -0.831 37.475 38.460 -0.256 0.000 0.976 17 Y HN 0.289 nan 8.280 nan 0.000 0.520 18 H N -1.424 117.735 119.070 0.149 0.000 2.482 18 H HA 0.018 4.574 4.556 0.000 0.000 0.286 18 H C 2.419 177.781 175.328 0.057 0.000 1.017 18 H CA 1.156 57.258 56.048 0.089 0.000 1.322 18 H CB -0.172 29.628 29.762 0.063 0.000 1.426 18 H HN 0.340 nan 8.280 nan 0.000 0.546 19 I N 0.328 120.982 120.570 0.139 0.000 2.226 19 I HA -0.301 3.869 4.170 0.000 0.000 0.245 19 I C 2.517 178.670 176.117 0.060 0.000 1.100 19 I CA 0.864 62.210 61.300 0.076 0.000 1.374 19 I CB -0.156 37.867 38.000 0.039 0.000 1.057 19 I HN 0.216 nan 8.210 nan 0.000 0.413 20 C N 0.621 119.957 119.300 0.061 0.000 2.413 20 C HA -0.158 4.302 4.460 0.000 0.000 0.276 20 C C 2.629 177.650 174.990 0.053 0.000 1.236 20 C CA 0.883 59.936 59.018 0.058 0.000 1.735 20 C CB -1.467 26.323 27.740 0.084 0.000 2.031 20 C HN 0.554 nan 8.230 nan 0.000 0.474 21 N N 0.839 119.574 118.700 0.058 0.000 2.104 21 N HA -0.162 4.578 4.740 0.000 0.000 0.190 21 N C 1.651 177.191 175.510 0.050 0.000 1.024 21 N CA 1.665 54.743 53.050 0.047 0.000 0.853 21 N CB -0.628 37.893 38.487 0.057 0.000 1.008 21 N HN 0.645 nan 8.380 nan 0.000 0.424 22 E N 1.086 121.324 120.200 0.063 0.000 2.051 22 E HA -0.041 4.310 4.350 0.000 0.000 0.192 22 E C 2.069 178.690 176.600 0.034 0.000 0.991 22 E CA 0.823 57.253 56.400 0.050 0.000 0.799 22 E CB -0.353 29.380 29.700 0.054 0.000 0.748 22 E HN 0.296 nan 8.360 nan 0.000 0.449 23 L N 0.026 121.268 121.223 0.033 0.000 2.042 23 L HA -0.181 4.159 4.340 0.000 0.000 0.210 23 L C 2.554 179.436 176.870 0.021 0.000 1.076 23 L CA 1.228 56.082 54.840 0.024 0.000 0.749 23 L CB -0.606 41.466 42.059 0.022 0.000 0.893 23 L HN 0.250 nan 8.230 nan 0.000 0.432 24 A N 0.087 122.921 122.820 0.023 0.000 1.933 24 A HA -0.189 4.131 4.320 0.000 0.000 0.218 24 A C 2.387 179.981 177.584 0.016 0.000 1.175 24 A CA 1.407 53.455 52.037 0.018 0.000 0.628 24 A CB -0.419 18.590 19.000 0.016 0.000 0.814 24 A HN 0.332 nan 8.150 nan 0.000 0.444 25 R N -0.486 120.026 120.500 0.020 0.000 2.075 25 R HA -0.009 4.331 4.340 0.000 0.000 0.232 25 R C 2.003 178.312 176.300 0.015 0.000 1.126 25 R CA 1.455 57.566 56.100 0.018 0.000 0.963 25 R CB -0.507 29.806 30.300 0.021 0.000 0.858 25 R HN 0.542 nan 8.270 nan 0.000 0.435 26 I N 0.586 121.165 120.570 0.016 0.000 2.118 26 I HA -0.346 3.824 4.170 0.000 0.000 0.241 26 I C 2.771 178.894 176.117 0.011 0.000 1.070 26 I CA 1.423 62.731 61.300 0.013 0.000 1.327 26 I CB -0.335 37.673 38.000 0.014 0.000 1.034 26 I HN 0.188 nan 8.210 nan 0.000 0.405 27 R N 0.425 120.932 120.500 0.011 0.000 2.159 27 R HA -0.181 4.159 4.340 0.000 0.000 0.237 27 R C 2.576 178.881 176.300 0.008 0.000 1.131 27 R CA 1.255 57.361 56.100 0.009 0.000 0.982 27 R CB -0.097 30.209 30.300 0.009 0.000 0.868 27 R HN 0.079 nan 8.270 nan 0.000 0.453 28 R N -0.509 119.997 120.500 0.009 0.000 2.075 28 R HA -0.013 4.327 4.340 0.000 0.000 0.232 28 R C 2.383 178.687 176.300 0.007 0.000 1.126 28 R CA 1.435 57.540 56.100 0.007 0.000 0.963 28 R CB -1.082 29.223 30.300 0.008 0.000 0.858 28 R HN 0.202 nan 8.270 nan 0.000 0.435 29 L N 0.650 121.877 121.223 0.007 0.000 1.994 29 L HA 0.034 4.374 4.340 0.000 0.000 0.208 29 L C 2.691 179.564 176.870 0.006 0.000 1.071 29 L CA 1.935 56.779 54.840 0.007 0.000 0.745 29 L CB -1.350 40.713 42.059 0.007 0.000 0.892 29 L HN 0.410 nan 8.230 nan 0.000 0.431 30 L N 0.193 121.419 121.223 0.006 0.000 2.043 30 L HA -0.157 4.183 4.340 0.000 0.000 0.212 30 L C 2.802 179.675 176.870 0.004 0.000 1.075 30 L CA 1.685 56.528 54.840 0.005 0.000 0.752 30 L CB -1.450 40.612 42.059 0.005 0.000 0.891 30 L HN 0.509 nan 8.230 nan 0.000 0.432 31 G N -0.458 108.345 108.800 0.005 0.000 2.470 31 G HA2 -0.204 3.756 3.960 0.000 0.000 0.220 31 G HA3 -0.204 3.756 3.960 0.000 0.000 0.220 31 G C 1.277 176.179 174.900 0.003 0.000 1.121 31 G CA 0.380 45.482 45.100 0.004 0.000 0.766 31 G HN 0.463 nan 8.290 nan 0.000 0.553 32 E N -0.485 119.717 120.200 0.004 0.000 2.444 32 E HA 0.175 4.525 4.350 0.000 0.000 0.191 32 E C 1.106 177.708 176.600 0.003 0.000 1.041 32 E CA -0.350 56.052 56.400 0.003 0.000 0.883 32 E CB 0.441 30.143 29.700 0.004 0.000 1.024 32 E HN 0.306 nan 8.360 nan 0.000 0.470 33 R N 0.000 120.502 120.500 0.003 0.000 2.786 33 R HA 0.000 4.340 4.340 0.000 0.000 0.208 33 R CA 0.000 56.102 56.100 0.003 0.000 0.921 33 R CB 0.000 30.302 30.300 0.003 0.000 0.687 33 R HN 0.000 nan 8.270 nan 0.000 0.535