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 1psb_1_C DATA FIRST_RESID 62 DATA SEQUENCE KRLRRSAHAR KETEFLRLKR TRLGLE 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 62 K HA 0.000 4.323 4.320 0.005 0.000 0.191 62 K C 0.000 176.603 176.600 0.005 0.000 0.988 62 K CA 0.000 56.289 56.287 0.004 0.000 0.838 62 K CB 0.000 32.503 32.500 0.004 0.000 1.064 63 R N 3.331 123.833 120.500 0.004 0.000 3.688 63 R HA 0.009 4.354 4.340 0.007 0.000 0.194 63 R C -1.180 175.119 176.300 -0.001 0.000 1.677 63 R CA -0.459 55.644 56.100 0.004 0.000 1.351 63 R CB -2.239 28.063 30.300 0.004 0.000 1.338 63 R HN 0.051 8.323 8.270 0.003 0.000 0.731 64 L N 2.844 124.066 121.223 -0.001 0.000 2.472 64 L HA 0.026 4.363 4.340 -0.006 0.000 0.260 64 L C 1.005 177.867 176.870 -0.013 0.000 1.209 64 L CA -0.210 54.627 54.840 -0.005 0.000 0.817 64 L CB 0.285 42.343 42.059 -0.002 0.000 1.106 64 L HN -0.182 8.001 8.230 0.003 0.049 0.479 65 R N 1.303 121.791 120.500 -0.020 0.000 4.902 65 R HA -0.069 4.246 4.340 -0.042 0.000 0.201 65 R C -0.403 175.871 176.300 -0.044 0.000 2.020 65 R CA 0.147 56.226 56.100 -0.035 0.000 1.674 65 R CB -2.461 27.819 30.300 -0.033 0.000 1.349 65 R HN 0.485 8.746 8.270 -0.016 0.000 0.813 66 R N -2.538 117.941 120.500 -0.036 0.000 2.193 66 R HA -0.067 4.261 4.340 -0.020 0.000 0.213 66 R C 1.109 177.365 176.300 -0.074 0.000 1.055 66 R CA 1.493 57.578 56.100 -0.026 0.000 0.995 66 R CB -0.250 30.055 30.300 0.009 0.000 0.893 66 R HN -0.300 7.856 8.270 -0.025 0.100 0.459 67 S N 1.662 117.259 115.700 -0.172 0.000 4.175 67 S HA -0.026 4.036 4.470 -0.679 0.000 0.193 67 S C 0.107 174.398 174.600 -0.514 0.000 1.373 67 S CA 0.135 58.014 58.200 -0.535 0.000 0.908 67 S CB -1.405 61.504 63.200 -0.485 0.000 1.547 67 S HN 0.040 8.238 8.310 -0.122 0.038 0.440 68 A N 1.573 124.228 122.820 -0.275 0.000 1.986 68 A HA -0.238 4.017 4.320 -0.109 0.000 0.220 68 A C 1.205 178.716 177.584 -0.123 0.000 1.171 68 A CA 2.317 54.273 52.037 -0.134 0.000 0.640 68 A CB 0.249 19.232 19.000 -0.028 0.000 0.811 68 A HN -0.148 7.830 8.150 -0.166 0.073 0.451 69 H N -2.803 116.275 119.070 0.013 0.000 3.663 69 H HA -0.094 4.474 4.556 0.020 0.000 0.250 69 H C -1.693 173.645 175.328 0.016 0.000 1.363 69 H CA -2.423 53.635 56.048 0.016 0.000 1.259 69 H CB -2.859 26.911 29.762 0.013 0.000 1.435 69 H HN 0.206 8.222 8.280 -0.395 0.027 0.692 70 A N 1.216 123.989 122.820 -0.080 0.000 2.280 70 A HA 0.056 4.347 4.320 -0.049 0.000 0.268 70 A C 0.397 177.996 177.584 0.026 0.000 1.111 70 A CA -0.654 51.357 52.037 -0.044 0.000 0.814 70 A CB 0.879 19.839 19.000 -0.068 0.000 1.093 70 A HN 0.218 8.220 8.150 -0.081 0.099 0.498 71 R N 0.300 120.812 120.500 0.020 0.000 4.576 71 R HA -0.053 4.479 4.340 0.057 -0.158 0.185 71 R C 1.038 177.349 176.300 0.018 0.000 1.837 71 R CA -0.739 55.380 56.100 0.032 0.000 1.520 71 R CB -2.822 27.491 30.300 0.021 0.000 1.403 71 R HN 0.321 8.593 8.270 0.004 0.000 0.831 72 K N 0.686 121.111 120.400 0.041 0.000 2.160 72 K HA -0.366 4.037 4.320 -0.020 -0.095 0.206 72 K C 1.952 178.593 176.600 0.068 0.000 1.047 72 K CA 3.800 60.117 56.287 0.048 0.000 0.930 72 K CB -0.292 32.281 32.500 0.122 0.000 0.720 72 K HN 0.178 8.381 8.250 0.057 0.082 0.450 73 E N -1.165 119.128 120.200 0.156 0.000 2.136 73 E HA -0.367 4.274 4.350 0.486 0.000 0.202 73 E C 2.280 178.902 176.600 0.038 0.000 1.019 73 E CA 3.304 59.838 56.400 0.222 0.000 0.819 73 E CB -1.039 28.749 29.700 0.147 0.000 0.739 73 E HN 0.295 8.715 8.360 0.135 0.021 0.458 74 T N 1.327 115.845 114.554 -0.060 0.000 2.721 74 T HA -0.435 3.878 4.350 -0.062 0.000 0.268 74 T C 2.105 176.638 174.700 -0.279 0.000 1.038 74 T CA 4.240 66.269 62.100 -0.118 0.000 1.145 74 T CB -0.628 68.187 68.868 -0.090 0.000 0.858 74 T HN -0.012 8.086 8.240 -0.027 0.126 0.459 75 E N 0.845 120.715 120.200 -0.549 0.000 2.147 75 E HA -0.377 3.684 4.350 -0.482 0.000 0.199 75 E C 2.519 178.571 176.600 -0.913 0.000 1.005 75 E CA 3.052 58.947 56.400 -0.842 0.000 0.810 75 E CB -0.226 28.717 29.700 -1.262 0.000 0.736 75 E HN -0.013 7.911 8.360 -0.494 0.140 0.460 76 F N -2.980 116.972 119.950 0.003 0.000 2.490 76 F HA 0.095 4.623 4.527 0.002 0.000 0.280 76 F C 1.891 177.692 175.800 0.003 0.000 1.030 76 F CA 1.539 59.541 58.000 0.003 0.000 1.367 76 F CB 0.124 39.126 39.000 0.003 0.000 1.131 76 F HN -0.264 7.266 8.300 -1.073 0.126 0.632 77 L N -0.703 120.580 121.223 0.100 0.000 2.265 77 L HA -0.437 3.960 4.340 0.095 0.000 0.215 77 L C 1.688 178.569 176.870 0.018 0.000 1.117 77 L CA 2.652 57.536 54.840 0.072 0.000 0.782 77 L CB -0.934 41.168 42.059 0.071 0.000 0.914 77 L HN 0.549 8.839 8.230 0.099 0.000 0.441 78 R N 0.200 120.684 120.500 -0.027 0.000 2.134 78 R HA -0.442 3.881 4.340 -0.028 0.000 0.248 78 R C 2.434 178.730 176.300 -0.007 0.000 1.143 78 R CA 3.742 59.824 56.100 -0.031 0.000 0.957 78 R CB -0.268 29.995 30.300 -0.061 0.000 0.867 78 R HN 0.074 8.177 8.270 -0.072 0.123 0.441 79 L N -2.897 118.330 121.223 0.007 0.000 2.046 79 L HA -0.251 4.094 4.340 0.008 0.000 0.208 79 L C 1.633 178.515 176.870 0.020 0.000 1.077 79 L CA 3.632 58.482 54.840 0.017 0.000 0.747 79 L CB -0.508 41.570 42.059 0.031 0.000 0.896 79 L HN -0.222 8.005 8.230 0.012 0.010 0.432 80 K N -0.489 119.928 120.400 0.028 0.000 2.026 80 K HA -0.419 3.915 4.320 0.024 0.000 0.208 80 K C 2.307 178.916 176.600 0.016 0.000 1.048 80 K CA 3.349 59.651 56.287 0.025 0.000 0.929 80 K CB -0.366 32.154 32.500 0.034 0.000 0.713 80 K HN -0.387 7.783 8.250 0.036 0.102 0.439 81 R N -2.287 118.220 120.500 0.012 0.000 2.091 81 R HA -0.282 4.062 4.340 0.008 0.000 0.238 81 R C 2.749 179.052 176.300 0.004 0.000 1.136 81 R CA 2.238 58.342 56.100 0.006 0.000 0.959 81 R CB -1.097 29.204 30.300 0.001 0.000 0.856 81 R HN 0.308 8.586 8.270 0.014 0.000 0.437 82 T N 2.103 116.659 114.554 0.003 0.000 2.708 82 T HA -0.350 3.999 4.350 -0.000 0.000 0.266 82 T C 2.222 176.925 174.700 0.004 0.000 1.037 82 T CA 4.253 66.354 62.100 0.002 0.000 1.146 82 T CB -0.527 68.341 68.868 0.001 0.000 0.865 82 T HN 0.270 8.332 8.240 0.003 0.180 0.435 83 R N 0.327 120.831 120.500 0.007 0.000 2.092 83 R HA -0.235 4.109 4.340 0.007 0.000 0.231 83 R C 3.039 179.343 176.300 0.007 0.000 1.119 83 R CA 2.963 59.067 56.100 0.008 0.000 0.970 83 R CB -0.172 30.135 30.300 0.011 0.000 0.864 83 R HN -0.042 8.234 8.270 0.009 0.000 0.440 84 L N -0.950 120.278 121.223 0.007 0.000 2.083 84 L HA -0.268 4.075 4.340 0.007 0.000 0.209 84 L C 1.858 178.730 176.870 0.004 0.000 1.083 84 L CA 2.337 57.181 54.840 0.006 0.000 0.752 84 L CB -0.489 41.574 42.059 0.007 0.000 0.899 84 L HN 0.403 8.532 8.230 0.009 0.105 0.433 85 G N -0.644 108.158 108.800 0.003 0.000 2.547 85 G HA2 -0.361 3.600 3.960 0.002 0.000 0.221 85 G HA3 -0.361 3.657 3.960 0.001 -0.058 0.221 85 G C 0.885 175.786 174.900 0.002 0.000 1.140 85 G CA 2.272 47.373 45.100 0.002 0.000 0.760 85 G HN 0.331 8.431 8.290 0.004 0.193 0.583 86 L N -0.162 121.062 121.223 0.002 0.000 2.083 86 L HA -0.093 4.248 4.340 0.002 0.000 0.209 86 L C 1.169 178.040 176.870 0.002 0.000 1.083 86 L CA 0.489 55.331 54.840 0.002 0.000 0.752 86 L CB -0.790 41.271 42.059 0.003 0.000 0.899 86 L HN -0.435 7.777 8.230 0.003 0.020 0.433 87 E N 0.000 120.202 120.200 0.003 0.000 2.725 87 E HA 0.000 4.352 4.350 0.003 0.000 0.291 87 E CA 0.000 56.402 56.400 0.003 0.000 0.976 87 E CB 0.000 29.701 29.700 0.003 0.000 0.812 87 E HN 0.000 8.222 8.360 0.003 0.140 0.440