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 2jrd_1_A DATA FIRST_RESID 1 DATA SEQUENCE GLFGAIAGAI ENGWEGMIDG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.988 3.960 0.047 0.000 0.244 1 G C 0.000 174.948 174.900 0.080 0.000 0.946 1 G CA 0.000 45.139 45.100 0.065 0.000 0.502 2 L N 1.060 122.337 121.223 0.091 0.000 2.023 2 L HA 0.119 4.486 4.340 0.046 0.000 0.205 2 L C 0.624 177.553 176.870 0.097 0.000 1.073 2 L CA 1.298 56.180 54.840 0.069 0.000 0.745 2 L CB 0.112 42.197 42.059 0.043 0.000 0.900 2 L HN -0.335 7.952 8.230 0.095 0.000 0.435 3 F N -0.702 119.253 119.950 0.009 0.000 2.271 3 F HA -0.291 4.242 4.527 0.011 0.000 0.302 3 F C 1.525 177.332 175.800 0.011 0.000 1.063 3 F CA 2.542 60.548 58.000 0.010 0.000 1.362 3 F CB -0.736 38.269 39.000 0.009 0.000 1.060 3 F HN 0.019 8.496 8.300 0.295 0.000 0.521 4 G N -3.659 105.283 108.800 0.237 0.000 2.494 4 G HA2 -0.181 3.884 3.960 0.175 0.000 0.216 4 G HA3 -0.181 3.846 3.960 0.111 0.000 0.216 4 G C -0.404 174.552 174.900 0.093 0.000 1.140 4 G CA 0.807 45.997 45.100 0.151 0.000 0.801 4 G HN 0.023 8.284 8.290 0.198 0.148 0.536 5 A N 1.521 124.382 122.820 0.068 0.000 1.935 5 A HA 0.031 4.373 4.320 0.037 0.000 0.214 5 A C 2.212 179.807 177.584 0.018 0.000 1.178 5 A CA 1.751 53.810 52.037 0.036 0.000 0.640 5 A CB 0.046 19.060 19.000 0.024 0.000 0.825 5 A HN 0.025 8.054 8.150 0.074 0.165 0.447 6 I N -0.867 119.698 120.570 -0.007 0.000 2.236 6 I HA -0.634 3.507 4.170 -0.050 0.000 0.249 6 I C 1.371 177.484 176.117 -0.007 0.000 1.102 6 I CA 3.943 65.213 61.300 -0.051 0.000 1.365 6 I CB -0.800 37.096 38.000 -0.173 0.000 1.051 6 I HN 0.379 8.584 8.210 -0.007 0.000 0.420 7 A N -1.280 121.561 122.820 0.034 0.000 1.948 7 A HA -0.341 4.015 4.320 0.061 0.000 0.220 7 A C 2.070 179.684 177.584 0.050 0.000 1.177 7 A CA 3.101 55.172 52.037 0.058 0.000 0.636 7 A CB -1.121 17.927 19.000 0.079 0.000 0.815 7 A HN -0.193 7.986 8.150 0.057 0.004 0.449 8 G N -2.879 105.944 108.800 0.038 0.000 2.442 8 G HA2 -0.265 3.719 3.960 0.040 0.000 0.219 8 G HA3 -0.265 3.735 3.960 0.027 -0.024 0.219 8 G C 0.432 175.353 174.900 0.035 0.000 1.141 8 G CA 1.439 46.560 45.100 0.035 0.000 0.763 8 G HN 0.348 8.514 8.290 0.035 0.144 0.554 9 A N 1.188 124.022 122.820 0.024 0.000 1.943 9 A HA 0.143 4.473 4.320 0.016 0.000 0.213 9 A C 1.806 179.416 177.584 0.043 0.000 1.181 9 A CA 1.460 53.508 52.037 0.018 0.000 0.653 9 A CB 0.349 19.346 19.000 -0.005 0.000 0.833 9 A HN -0.285 7.752 8.150 0.015 0.123 0.451 10 I N -0.188 120.416 120.570 0.056 0.000 2.367 10 I HA -0.617 3.610 4.170 0.095 0.000 0.256 10 I C 1.760 177.990 176.117 0.189 0.000 1.132 10 I CA 3.970 65.332 61.300 0.103 0.000 1.397 10 I CB -0.742 37.312 38.000 0.089 0.000 1.074 10 I HN 0.562 8.606 8.210 0.038 0.189 0.435 11 E N -0.907 119.387 120.200 0.157 0.000 2.273 11 E HA -0.307 4.201 4.350 0.263 0.000 0.198 11 E C 1.155 177.923 176.600 0.280 0.000 1.002 11 E CA 2.718 59.251 56.400 0.221 0.000 0.828 11 E CB -0.112 29.669 29.700 0.134 0.000 0.747 11 E HN -0.443 7.945 8.360 0.104 0.034 0.491 12 N N -4.379 114.387 118.700 0.111 0.000 2.113 12 N HA 0.153 4.757 4.740 -0.226 0.000 0.223 12 N C 1.365 176.795 175.510 -0.134 0.000 1.310 12 N CA 0.471 53.467 53.050 -0.089 0.000 0.896 12 N CB 2.229 40.658 38.487 -0.096 0.000 1.097 12 N HN 0.434 8.692 8.380 0.085 0.172 0.507 13 G N 1.234 110.037 108.800 0.005 0.000 2.443 13 G HA2 -0.171 3.761 3.960 -0.047 0.000 0.219 13 G HA3 -0.171 3.807 3.960 0.031 0.000 0.219 13 G C 0.891 175.808 174.900 0.028 0.000 1.131 13 G CA 1.965 47.065 45.100 -0.000 0.000 0.775 13 G HN 0.587 8.681 8.290 0.072 0.239 0.547 14 W N 1.695 122.991 121.300 -0.007 0.000 2.350 14 W HA -0.277 4.380 4.660 -0.004 0.000 0.289 14 W C 1.177 177.693 176.519 -0.004 0.000 1.215 14 W CA 1.536 58.879 57.345 -0.004 0.000 1.236 14 W CB -0.474 28.986 29.460 0.000 0.000 1.130 14 W HN -0.404 7.965 8.180 0.341 0.016 0.541 15 E N 0.651 120.378 120.200 -0.790 0.000 2.284 15 E HA -0.485 3.227 4.350 -1.065 0.000 0.200 15 E C 2.142 178.563 176.600 -0.298 0.000 1.008 15 E CA 2.680 58.627 56.400 -0.755 0.000 0.829 15 E CB -0.624 28.695 29.700 -0.636 0.000 0.744 15 E HN -0.416 7.367 8.360 -0.746 0.129 0.491 16 G N -2.360 106.342 108.800 -0.164 0.000 2.403 16 G HA2 -0.189 3.722 3.960 -0.083 0.000 0.216 16 G HA3 -0.189 3.742 3.960 -0.049 0.000 0.216 16 G C 0.830 175.720 174.900 -0.017 0.000 1.154 16 G CA 1.288 46.345 45.100 -0.072 0.000 0.784 16 G HN 0.027 8.057 8.290 -0.145 0.172 0.538 17 M N -0.765 118.858 119.600 0.039 0.000 2.595 17 M HA -0.048 4.465 4.480 0.055 0.000 0.248 17 M C 1.070 177.434 176.300 0.106 0.000 1.119 17 M CA 1.611 56.964 55.300 0.088 0.000 1.079 17 M CB 0.336 33.023 32.600 0.145 0.000 1.472 17 M HN -0.170 8.033 8.290 0.060 0.123 0.501 18 I N -1.913 118.706 120.570 0.082 0.000 2.113 18 I HA -0.349 3.932 4.170 0.184 0.000 0.238 18 I C 0.633 176.778 176.117 0.048 0.000 1.070 18 I CA 2.100 63.456 61.300 0.093 0.000 1.332 18 I CB 0.211 38.215 38.000 0.007 0.000 1.044 18 I HN -0.825 7.203 8.210 0.001 0.183 0.402 19 D N 0.438 120.842 120.400 0.006 0.000 2.450 19 D HA -0.104 4.540 4.640 0.007 0.000 0.247 19 D C -0.520 175.789 176.300 0.015 0.000 1.162 19 D CA 1.665 55.667 54.000 0.004 0.000 0.879 19 D CB 0.450 41.242 40.800 -0.014 0.000 1.163 19 D HN -0.416 7.941 8.370 -0.022 0.000 0.472 20 G N 0.000 108.810 108.800 0.017 0.000 0.000 20 G HA2 0.000 nan 3.960 nan 0.000 0.000 20 G HA3 0.000 3.974 3.960 0.023 0.000 0.000 20 G CA 0.000 45.111 45.100 0.019 0.000 0.000 20 G HN 0.000 8.300 8.290 0.016 0.000 0.000