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 1hod_1_A DATA FIRST_RESID 1 DATA SEQUENCE TSSIVHLCAI SLIRYWSITQ AIEYNLKRTP RR 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 T HA 0.000 4.357 4.350 0.011 0.000 0.228 1 T C 0.000 174.707 174.700 0.012 0.000 1.109 1 T CA 0.000 62.106 62.100 0.010 0.000 1.349 1 T CB 0.000 68.872 68.868 0.007 0.000 0.612 2 S N 1.959 117.665 115.700 0.009 0.000 2.561 2 S HA 0.073 4.548 4.470 0.008 0.000 0.225 2 S C 1.212 175.825 174.600 0.022 0.000 0.977 2 S CA 0.967 59.172 58.200 0.007 0.000 0.926 2 S CB -0.411 62.785 63.200 -0.006 0.000 0.769 2 S HN 0.128 8.442 8.310 0.006 0.000 0.533 3 S N 0.497 116.215 115.700 0.030 0.000 2.528 3 S HA -0.097 4.417 4.470 0.072 0.000 0.219 3 S C 1.213 175.846 174.600 0.056 0.000 0.985 3 S CA 1.389 59.620 58.200 0.051 0.000 0.914 3 S CB -0.347 62.875 63.200 0.036 0.000 0.776 3 S HN 0.070 8.394 8.310 0.022 -0.001 0.526 4 I N 1.716 122.311 120.570 0.041 0.000 2.296 4 I HA -0.299 3.888 4.170 0.028 0.000 0.242 4 I C 1.093 177.236 176.117 0.043 0.000 1.087 4 I CA 3.589 64.909 61.300 0.033 0.000 1.393 4 I CB 0.179 38.192 38.000 0.022 0.000 1.093 4 I HN -0.475 7.565 8.210 0.033 0.190 0.421 5 V N 0.240 120.181 119.914 0.044 0.000 2.278 5 V HA -0.616 3.525 4.120 0.036 0.000 0.251 5 V C 1.511 177.654 176.094 0.082 0.000 1.062 5 V CA 5.024 67.352 62.300 0.046 0.000 1.038 5 V CB -0.668 31.174 31.823 0.030 0.000 0.646 5 V HN -0.553 7.658 8.190 0.035 0.000 0.447 6 H N -0.413 118.658 119.070 0.000 0.000 2.265 6 H HA -0.318 4.237 4.556 -0.002 0.000 0.293 6 H C 2.255 177.583 175.328 0.000 0.000 1.089 6 H CA 3.190 59.237 56.048 -0.001 0.000 1.244 6 H CB -0.193 29.569 29.762 -0.001 0.000 1.355 6 H HN -0.803 7.570 8.280 0.143 -0.007 0.485 7 L N -3.194 118.032 121.223 0.005 0.000 2.131 7 L HA -0.378 3.902 4.340 -0.100 0.000 0.210 7 L C 2.050 178.914 176.870 -0.010 0.000 1.092 7 L CA 3.000 57.815 54.840 -0.042 0.000 0.759 7 L CB -0.625 41.420 42.059 -0.024 0.000 0.903 7 L HN -0.796 7.399 8.230 0.048 0.064 0.435 8 C N -0.553 118.753 119.300 0.011 0.000 2.442 8 C HA -0.601 3.868 4.460 0.015 0.000 0.279 8 C C 1.490 176.492 174.990 0.019 0.000 1.237 8 C CA 5.077 64.106 59.018 0.018 0.000 1.722 8 C CB 0.022 27.777 27.740 0.025 0.000 2.056 8 C HN -0.249 7.851 8.230 0.020 0.142 0.469 9 A N -0.883 121.953 122.820 0.027 0.000 1.869 9 A HA -0.416 3.917 4.320 0.022 0.000 0.218 9 A C 1.925 179.516 177.584 0.012 0.000 1.203 9 A CA 3.116 55.168 52.037 0.025 0.000 0.638 9 A CB -0.757 18.267 19.000 0.041 0.000 0.831 9 A HN -0.197 7.977 8.150 0.040 0.000 0.450 10 I N -2.915 117.654 120.570 -0.002 0.000 2.113 10 I HA -0.568 3.594 4.170 -0.013 0.000 0.242 10 I C 1.935 178.044 176.117 -0.014 0.000 1.064 10 I CA 4.161 65.449 61.300 -0.020 0.000 1.320 10 I CB -0.160 37.805 38.000 -0.059 0.000 1.028 10 I HN -0.456 7.752 8.210 -0.004 0.000 0.406 11 S N -3.148 112.543 115.700 -0.015 0.000 2.720 11 S HA -0.124 4.318 4.470 -0.047 0.000 0.222 11 S C 0.358 174.960 174.600 0.005 0.000 0.958 11 S CA 1.835 60.021 58.200 -0.024 0.000 0.943 11 S CB -0.285 62.904 63.200 -0.018 0.000 0.779 11 S HN -0.695 7.547 8.310 -0.015 0.059 0.526 12 L N -0.184 121.056 121.223 0.028 0.000 2.265 12 L HA 0.093 4.482 4.340 0.082 0.000 0.195 12 L C 0.987 177.920 176.870 0.105 0.000 1.083 12 L CA 2.097 56.977 54.840 0.066 0.000 0.798 12 L CB 0.877 42.966 42.059 0.050 0.000 0.989 12 L HN -0.392 7.614 8.230 0.019 0.235 0.472 13 I N -1.175 119.436 120.570 0.068 0.000 2.076 13 I HA -0.563 3.651 4.170 0.073 0.000 0.237 13 I C 1.853 178.072 176.117 0.170 0.000 1.059 13 I CA 4.498 65.844 61.300 0.077 0.000 1.317 13 I CB -0.170 37.827 38.000 -0.006 0.000 1.037 13 I HN -0.724 7.507 8.210 0.034 0.000 0.398 14 R N -0.746 119.814 120.500 0.100 0.000 2.185 14 R HA -0.342 4.070 4.340 0.119 0.000 0.247 14 R C 0.881 177.268 176.300 0.144 0.000 1.159 14 R CA 3.182 59.343 56.100 0.102 0.000 0.988 14 R CB 0.106 30.428 30.300 0.036 0.000 0.871 14 R HN -0.462 7.840 8.270 0.053 0.000 0.458 15 Y N -3.606 116.767 120.300 0.121 0.000 2.683 15 Y HA 0.149 4.737 4.550 0.063 0.000 0.297 15 Y C -0.668 175.318 175.900 0.144 0.000 1.147 15 Y CA -2.679 55.479 58.100 0.097 0.000 1.274 15 Y CB -1.876 36.625 38.460 0.068 0.000 1.143 15 Y HN -0.789 7.413 8.280 0.130 0.156 0.527 16 W N 1.467 122.779 121.300 0.020 0.000 2.887 16 W HA -0.067 4.599 4.660 0.011 0.000 0.299 16 W C -0.650 175.872 176.519 0.006 0.000 1.038 16 W CA -0.205 57.146 57.345 0.010 0.000 1.687 16 W CB 0.248 29.712 29.460 0.007 0.000 1.253 16 W HN -0.046 8.184 8.180 0.371 0.172 0.497 17 S N 0.091 115.244 115.700 -0.911 0.000 3.265 17 S HA -0.350 3.360 4.470 -1.267 0.000 0.158 17 S C 0.493 174.860 174.600 -0.388 0.000 0.464 17 S CA 2.159 59.847 58.200 -0.852 0.000 1.600 17 S CB -1.032 61.866 63.200 -0.503 0.000 0.942 17 S HN 0.083 7.820 8.310 -0.955 0.000 0.399 18 I N -0.604 119.774 120.570 -0.319 0.000 4.578 18 I HA 0.005 4.078 4.170 -0.161 0.000 0.296 18 I C 0.795 176.829 176.117 -0.138 0.000 1.136 18 I CA 1.233 62.431 61.300 -0.171 0.000 1.344 18 I CB 1.234 39.174 38.000 -0.100 0.000 1.712 18 I HN 0.406 8.355 8.210 -0.375 0.036 0.460 19 T N 3.159 117.639 114.554 -0.124 0.000 2.699 19 T HA -0.417 3.908 4.350 -0.042 0.000 0.268 19 T C 1.752 176.402 174.700 -0.083 0.000 1.036 19 T CA 5.017 67.076 62.100 -0.068 0.000 1.147 19 T CB -0.338 68.519 68.868 -0.017 0.000 0.862 19 T HN -0.174 7.989 8.240 -0.128 0.000 0.446 20 Q N -0.618 119.091 119.800 -0.152 0.000 2.217 20 Q HA -0.299 3.986 4.340 -0.091 0.000 0.209 20 Q C 0.389 176.327 176.000 -0.104 0.000 0.988 20 Q CA 2.900 58.618 55.803 -0.141 0.000 0.878 20 Q CB -0.000 28.601 28.738 -0.229 0.000 0.909 20 Q HN 0.350 8.476 8.270 -0.240 0.001 0.424 21 A N -3.711 119.047 122.820 -0.103 0.000 3.159 21 A HA 0.152 4.442 4.320 -0.049 0.000 0.301 21 A C -0.797 176.764 177.584 -0.038 0.000 1.271 21 A CA -0.123 51.875 52.037 -0.066 0.000 0.998 21 A CB -0.750 18.202 19.000 -0.079 0.000 1.101 21 A HN -0.162 7.754 8.150 -0.128 0.157 0.610 22 I N -1.076 119.479 120.570 -0.025 0.000 3.345 22 I HA -0.054 4.105 4.170 -0.019 0.000 0.258 22 I C 1.211 177.327 176.117 -0.001 0.000 1.134 22 I CA 1.846 63.137 61.300 -0.015 0.000 1.457 22 I CB 1.560 39.550 38.000 -0.017 0.000 1.425 22 I HN -0.322 7.784 8.210 -0.024 0.090 0.461 23 E N 0.290 120.496 120.200 0.011 0.000 2.042 23 E HA -0.259 4.093 4.350 0.003 0.000 0.189 23 E C 2.074 178.686 176.600 0.019 0.000 0.974 23 E CA 2.797 59.205 56.400 0.013 0.000 0.806 23 E CB 0.211 29.920 29.700 0.015 0.000 0.769 23 E HN -0.479 7.888 8.360 0.012 0.000 0.451 24 Y N -1.291 118.997 120.300 -0.020 0.000 2.139 24 Y HA -0.426 4.115 4.550 -0.015 0.000 0.282 24 Y C 1.301 177.190 175.900 -0.019 0.000 1.179 24 Y CA 4.541 62.629 58.100 -0.019 0.000 1.161 24 Y CB -0.113 38.332 38.460 -0.024 0.000 0.970 24 Y HN -0.277 8.075 8.280 0.121 0.000 0.511 25 N N -2.878 115.851 118.700 0.048 0.000 2.084 25 N HA -0.266 4.489 4.740 0.024 0.000 0.190 25 N C 1.433 176.945 175.510 0.004 0.000 1.030 25 N CA 2.538 55.599 53.050 0.018 0.000 0.849 25 N CB -0.274 38.214 38.487 0.002 0.000 1.012 25 N HN -0.235 8.182 8.380 0.045 -0.010 0.423 26 L N -2.558 118.664 121.223 -0.001 0.000 2.349 26 L HA -0.208 4.128 4.340 -0.007 0.000 0.220 26 L C -0.096 176.767 176.870 -0.012 0.000 1.130 26 L CA 1.757 56.593 54.840 -0.007 0.000 0.791 26 L CB 0.531 42.586 42.059 -0.007 0.000 0.918 26 L HN -0.837 7.289 8.230 0.002 0.105 0.444 27 K N -2.166 118.224 120.400 -0.016 0.000 2.716 27 K HA 0.096 4.403 4.320 -0.021 0.000 0.249 27 K C -2.553 174.029 176.600 -0.031 0.000 1.004 27 K CA -0.580 55.692 56.287 -0.025 0.000 0.968 27 K CB 1.270 33.750 32.500 -0.032 0.000 1.214 27 K HN -0.777 7.213 8.250 -0.015 0.251 0.476 28 R N 3.679 124.163 120.500 -0.027 0.000 2.562 28 R HA 0.210 4.574 4.340 -0.032 -0.043 0.298 28 R C -1.826 174.460 176.300 -0.023 0.000 0.961 28 R CA -0.758 55.328 56.100 -0.024 0.000 0.881 28 R CB 1.976 32.270 30.300 -0.010 0.000 1.159 28 R HN -0.443 7.813 8.270 -0.024 0.000 0.450 29 T N 5.256 119.795 114.554 -0.025 0.000 3.933 29 T HA 0.194 4.534 4.350 -0.017 0.000 0.357 29 T C -2.902 171.787 174.700 -0.017 0.000 1.077 29 T CA -2.867 59.221 62.100 -0.021 0.000 1.082 29 T CB 1.419 70.273 68.868 -0.023 0.000 1.158 29 T HN -0.231 7.992 8.240 -0.028 0.000 0.472 30 P HA 0.068 4.483 4.420 -0.009 0.000 0.271 30 P C -1.962 175.332 177.300 -0.009 0.000 1.220 30 P CA 0.087 63.181 63.100 -0.010 0.000 0.768 30 P CB 0.698 32.393 31.700 -0.007 0.000 0.848 31 R N 2.762 123.258 120.500 -0.008 0.000 2.387 31 R HA 0.211 4.546 4.340 -0.007 0.000 0.314 31 R C -1.540 174.758 176.300 -0.005 0.000 0.958 31 R CA -0.995 55.101 56.100 -0.007 0.000 0.846 31 R CB 1.999 32.295 30.300 -0.007 0.000 1.147 31 R HN -0.393 7.872 8.270 -0.007 0.000 0.447 32 R N 0.000 120.498 120.500 -0.004 0.000 0.000 32 R HA 0.000 4.320 4.340 -0.003 0.019 0.000 32 R CA 0.000 56.098 56.100 -0.003 0.000 0.000 32 R CB 0.000 30.298 30.300 -0.003 0.000 0.000 32 R HN 0.000 8.314 8.270 -0.004 -0.047 0.000