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 1w5h_1_B DATA FIRST_RESID 2 DATA SEQUENCE MKQIEDKLEE ILSKLHHICN ELARIKKLLG E 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 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.300 176.300 -0.001 0.000 1.140 2 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 2 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 3 K N 0.560 120.960 120.400 -0.001 0.000 2.288 3 K HA 0.329 4.648 4.320 -0.001 0.000 0.201 3 K C 1.661 178.260 176.600 -0.001 0.000 1.048 3 K CA 2.064 58.351 56.287 -0.000 0.000 0.956 3 K CB -1.504 30.996 32.500 -0.000 0.000 0.746 3 K HN 0.722 nan 8.250 nan 0.000 0.461 4 Q N 0.304 120.103 119.800 -0.001 0.000 2.212 4 Q HA 0.275 4.614 4.340 -0.001 0.000 0.199 4 Q C 2.261 178.260 176.000 -0.003 0.000 0.950 4 Q CA 1.118 56.920 55.803 -0.002 0.000 0.863 4 Q CB -0.417 28.320 28.738 -0.002 0.000 0.944 4 Q HN 0.692 nan 8.270 nan 0.000 0.465 5 I N 0.872 121.440 120.570 -0.003 0.000 2.179 5 I HA -0.275 3.894 4.170 -0.001 0.000 0.242 5 I C 2.667 178.782 176.117 -0.004 0.000 1.088 5 I CA 1.671 62.969 61.300 -0.003 0.000 1.357 5 I CB -0.202 37.797 38.000 -0.003 0.000 1.051 5 I HN 0.431 nan 8.210 nan 0.000 0.409 6 E N 0.032 120.230 120.200 -0.002 0.000 2.130 6 E HA -0.277 4.073 4.350 -0.001 0.000 0.196 6 E C 1.681 178.280 176.600 -0.003 0.000 0.998 6 E CA 1.561 57.960 56.400 -0.002 0.000 0.806 6 E CB -0.737 28.963 29.700 0.000 0.000 0.738 6 E HN 0.590 nan 8.360 nan 0.000 0.459 7 D N -0.301 120.097 120.400 -0.003 0.000 2.149 7 D HA -0.034 4.606 4.640 -0.001 0.000 0.201 7 D C 1.919 178.216 176.300 -0.006 0.000 0.972 7 D CA 1.213 55.211 54.000 -0.004 0.000 0.835 7 D CB -0.266 40.532 40.800 -0.003 0.000 0.966 7 D HN 0.121 nan 8.370 nan 0.000 0.476 8 K N 0.558 120.953 120.400 -0.007 0.000 2.001 8 K HA 0.015 4.335 4.320 -0.001 0.000 0.208 8 K C 2.130 178.722 176.600 -0.014 0.000 1.048 8 K CA 0.648 56.929 56.287 -0.010 0.000 0.932 8 K CB -0.532 31.963 32.500 -0.008 0.000 0.715 8 K HN 0.054 nan 8.250 nan 0.000 0.437 9 L N 0.891 122.106 121.223 -0.013 0.000 2.021 9 L HA -0.306 4.033 4.340 -0.001 0.000 0.215 9 L C 2.643 179.499 176.870 -0.024 0.000 1.074 9 L CA 2.216 57.046 54.840 -0.018 0.000 0.760 9 L CB -0.845 41.207 42.059 -0.012 0.000 0.889 9 L HN 0.449 nan 8.230 nan 0.000 0.433 10 E N -0.102 120.089 120.200 -0.015 0.000 2.110 10 E HA -0.268 4.082 4.350 -0.001 0.000 0.193 10 E C 2.029 178.615 176.600 -0.022 0.000 0.988 10 E CA 1.458 57.850 56.400 -0.013 0.000 0.804 10 E CB -0.515 29.184 29.700 -0.001 0.000 0.745 10 E HN 0.644 nan 8.360 nan 0.000 0.458 11 E N -0.012 120.175 120.200 -0.020 0.000 2.152 11 E HA -0.012 4.337 4.350 -0.001 0.000 0.192 11 E C 2.219 178.796 176.600 -0.037 0.000 0.983 11 E CA 1.000 57.386 56.400 -0.023 0.000 0.818 11 E CB -0.743 28.948 29.700 -0.015 0.000 0.758 11 E HN 0.771 nan 8.360 nan 0.000 0.467 12 I N 0.241 120.786 120.570 -0.042 0.000 2.179 12 I HA -0.207 3.962 4.170 -0.001 0.000 0.242 12 I C 2.763 178.821 176.117 -0.097 0.000 1.088 12 I CA 1.538 62.806 61.300 -0.053 0.000 1.357 12 I CB -0.270 37.704 38.000 -0.042 0.000 1.051 12 I HN 0.254 nan 8.210 nan 0.000 0.409 13 L N -0.237 120.908 121.223 -0.130 0.000 2.079 13 L HA -0.247 4.092 4.340 -0.001 0.000 0.210 13 L C 2.685 179.316 176.870 -0.398 0.000 1.081 13 L CA 1.548 56.222 54.840 -0.278 0.000 0.752 13 L CB -0.526 41.398 42.059 -0.224 0.000 0.896 13 L HN 0.245 nan 8.230 nan 0.000 0.433 14 S N -0.301 115.296 115.700 -0.173 0.000 2.406 14 S HA -0.149 4.321 4.470 -0.001 0.000 0.228 14 S C 1.940 176.531 174.600 -0.015 0.000 1.020 14 S CA 1.067 59.227 58.200 -0.066 0.000 0.965 14 S CB -0.002 63.198 63.200 0.001 0.000 0.798 14 S HN 0.369 nan 8.310 nan 0.000 0.488 15 K N 0.736 121.122 120.400 -0.024 0.000 2.155 15 K HA 0.095 4.415 4.320 -0.001 0.000 0.203 15 K C 2.011 178.628 176.600 0.029 0.000 1.052 15 K CA 1.076 57.383 56.287 0.033 0.000 0.948 15 K CB -0.319 32.193 32.500 0.020 0.000 0.728 15 K HN 0.335 nan 8.250 nan 0.000 0.448 16 L N 0.625 121.811 121.223 -0.062 0.000 1.989 16 L HA -0.245 4.095 4.340 -0.001 0.000 0.211 16 L C 2.473 179.344 176.870 0.002 0.000 1.071 16 L CA 1.324 56.124 54.840 -0.068 0.000 0.749 16 L CB -0.667 41.309 42.059 -0.138 0.000 0.890 16 L HN 0.296 nan 8.230 nan 0.000 0.431 17 H N -1.785 117.315 119.070 0.050 0.000 2.353 17 H HA -0.196 4.360 4.556 -0.001 0.000 0.300 17 H C 2.230 177.605 175.328 0.079 0.000 1.090 17 H CA 1.767 57.845 56.048 0.050 0.000 1.327 17 H CB -0.513 29.280 29.762 0.052 0.000 1.383 17 H HN 0.409 nan 8.280 nan 0.000 0.508 18 H N 0.451 119.581 119.070 0.099 0.000 2.387 18 H HA -0.037 4.519 4.556 0.000 0.000 0.299 18 H C 2.253 177.605 175.328 0.040 0.000 1.090 18 H CA 1.262 57.348 56.048 0.063 0.000 1.332 18 H CB -0.444 29.340 29.762 0.038 0.000 1.386 18 H HN 0.229 nan 8.280 nan 0.000 0.516 19 I N -0.725 119.754 120.570 -0.151 0.000 2.226 19 I HA -0.356 3.814 4.170 -0.001 0.000 0.245 19 I C 2.420 178.475 176.117 -0.104 0.000 1.100 19 I CA 1.053 62.259 61.300 -0.157 0.000 1.374 19 I CB -0.351 37.617 38.000 -0.054 0.000 1.057 19 I HN 0.404 nan 8.210 nan 0.000 0.413 20 C N 0.573 119.857 119.300 -0.027 0.000 2.413 20 C HA -0.161 4.299 4.460 -0.001 0.000 0.276 20 C C 2.642 177.617 174.990 -0.026 0.000 1.248 20 C CA 0.910 59.927 59.018 -0.001 0.000 1.742 20 C CB -1.438 26.340 27.740 0.063 0.000 2.017 20 C HN 0.554 nan 8.230 nan 0.000 0.481 21 N N 0.748 119.426 118.700 -0.037 0.000 2.062 21 N HA -0.105 4.635 4.740 -0.001 0.000 0.191 21 N C 1.644 177.103 175.510 -0.084 0.000 1.042 21 N CA 1.153 54.179 53.050 -0.040 0.000 0.845 21 N CB -0.646 37.842 38.487 0.002 0.000 1.024 21 N HN 0.600 nan 8.380 nan 0.000 0.424 22 E N 0.825 120.916 120.200 -0.181 0.000 2.113 22 E HA -0.222 4.128 4.350 -0.001 0.000 0.210 22 E C 2.045 178.594 176.600 -0.085 0.000 1.040 22 E CA 1.104 57.410 56.400 -0.157 0.000 0.847 22 E CB -0.304 29.242 29.700 -0.257 0.000 0.755 22 E HN 0.321 nan 8.360 nan 0.000 0.459 23 L N -0.024 121.155 121.223 -0.074 0.000 2.093 23 L HA -0.131 4.208 4.340 -0.001 0.000 0.208 23 L C 2.480 179.332 176.870 -0.030 0.000 1.085 23 L CA 0.815 55.628 54.840 -0.044 0.000 0.755 23 L CB -0.353 41.685 42.059 -0.034 0.000 0.904 23 L HN 0.143 nan 8.230 nan 0.000 0.435 24 A N 0.013 122.816 122.820 -0.027 0.000 2.119 24 A HA -0.141 4.179 4.320 -0.001 0.000 0.217 24 A C 2.509 180.085 177.584 -0.014 0.000 1.153 24 A CA 1.367 53.394 52.037 -0.016 0.000 0.692 24 A CB -0.458 18.535 19.000 -0.012 0.000 0.799 24 A HN 0.379 nan 8.150 nan 0.000 0.458 25 R N -0.226 120.264 120.500 -0.017 0.000 2.112 25 R HA 0.201 4.541 4.340 -0.001 0.000 0.216 25 R C 1.839 178.131 176.300 -0.013 0.000 1.080 25 R CA 1.081 57.172 56.100 -0.014 0.000 0.996 25 R CB -1.413 28.878 30.300 -0.016 0.000 0.902 25 R HN 0.556 nan 8.270 nan 0.000 0.449 26 I N 1.150 121.710 120.570 -0.017 0.000 2.142 26 I HA -0.145 4.025 4.170 -0.001 0.000 0.240 26 I C 2.886 178.997 176.117 -0.011 0.000 1.078 26 I CA 1.976 63.267 61.300 -0.014 0.000 1.343 26 I CB -0.400 37.589 38.000 -0.017 0.000 1.046 26 I HN 0.299 nan 8.210 nan 0.000 0.405 27 K N 0.399 120.792 120.400 -0.011 0.000 2.228 27 K HA -0.251 4.069 4.320 -0.001 0.000 0.205 27 K C 2.378 178.974 176.600 -0.007 0.000 1.045 27 K CA 1.444 57.726 56.287 -0.008 0.000 0.931 27 K CB -0.003 32.493 32.500 -0.008 0.000 0.727 27 K HN 0.072 nan 8.250 nan 0.000 0.458 28 K N 0.330 120.726 120.400 -0.007 0.000 1.991 28 K HA -0.060 4.260 4.320 -0.001 0.000 0.207 28 K C 2.028 178.626 176.600 -0.004 0.000 1.045 28 K CA 0.917 57.201 56.287 -0.005 0.000 0.937 28 K CB -0.565 31.933 32.500 -0.004 0.000 0.720 28 K HN 0.071 nan 8.250 nan 0.000 0.438 29 L N 1.098 122.319 121.223 -0.004 0.000 2.030 29 L HA -0.217 4.123 4.340 -0.001 0.000 0.222 29 L C 2.302 179.170 176.870 -0.003 0.000 1.082 29 L CA 1.893 56.731 54.840 -0.003 0.000 0.785 29 L CB -0.863 41.193 42.059 -0.004 0.000 0.895 29 L HN 0.225 nan 8.230 nan 0.000 0.439 30 L N -1.775 119.445 121.223 -0.004 0.000 2.313 30 L HA -0.030 4.309 4.340 -0.001 0.000 0.214 30 L C 2.322 179.190 176.870 -0.003 0.000 1.119 30 L CA 0.846 55.684 54.840 -0.003 0.000 0.809 30 L CB -0.887 41.170 42.059 -0.004 0.000 0.933 30 L HN 0.412 nan 8.230 nan 0.000 0.449 31 G N -0.157 108.642 108.800 -0.003 0.000 2.572 31 G HA2 -0.033 3.927 3.960 -0.001 0.000 0.216 31 G HA3 -0.033 3.927 3.960 -0.001 0.000 0.216 31 G C 0.816 175.715 174.900 -0.002 0.000 1.133 31 G CA 0.642 45.741 45.100 -0.002 0.000 0.791 31 G HN 0.449 nan 8.290 nan 0.000 0.538 32 E N 0.000 120.199 120.200 -0.002 0.000 2.725 32 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 32 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 32 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 32 E HN 0.000 nan 8.360 nan 0.000 0.440