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 2d2c_1_E DATA FIRST_RESID 1 DATA SEQUENCE MILGAVFYIV FIALFFGIAV GIIFAIKSIK LI 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.255 176.300 -0.074 0.000 1.140 1 M CA 0.000 55.275 55.300 -0.042 0.000 0.988 1 M CB 0.000 32.580 32.600 -0.033 0.000 1.302 2 I N 2.721 123.261 120.570 -0.049 0.000 2.052 2 I HA -0.250 3.920 4.170 0.000 0.000 0.235 2 I C 2.117 178.181 176.117 -0.088 0.000 1.046 2 I CA 2.085 63.351 61.300 -0.057 0.000 1.308 2 I CB -0.804 37.181 38.000 -0.025 0.000 1.031 2 I HN 0.341 nan 8.210 nan 0.000 0.395 3 L N 1.500 122.711 121.223 -0.020 0.000 2.223 3 L HA -0.312 4.028 4.340 0.000 0.000 0.230 3 L C 2.287 179.094 176.870 -0.105 0.000 1.110 3 L CA 2.469 57.351 54.840 0.070 0.000 0.834 3 L CB -1.993 40.162 42.059 0.161 0.000 0.915 3 L HN 0.565 nan 8.230 nan 0.000 0.450 4 G N -1.283 107.285 108.800 -0.387 0.000 2.802 4 G HA2 -0.395 3.565 3.960 0.000 0.000 0.222 4 G HA3 -0.395 3.565 3.960 0.000 0.000 0.222 4 G C 1.527 175.635 174.900 -1.321 0.000 1.248 4 G CA 2.050 46.410 45.100 -1.233 0.000 0.787 4 G HN 0.851 nan 8.290 nan 0.000 0.643 5 A N -0.573 121.905 122.820 -0.570 0.000 2.131 5 A HA 0.146 4.466 4.320 0.000 0.000 0.220 5 A C 2.256 179.746 177.584 -0.157 0.000 1.158 5 A CA 1.659 53.541 52.037 -0.257 0.000 0.665 5 A CB -0.354 18.584 19.000 -0.104 0.000 0.795 5 A HN 0.471 nan 8.150 nan 0.000 0.460 6 V N -0.810 119.023 119.914 -0.136 0.000 3.590 6 V HA -0.040 4.080 4.120 0.000 0.000 0.272 6 V C 1.159 177.384 176.094 0.219 0.000 1.233 6 V CA 1.725 64.058 62.300 0.056 0.000 1.182 6 V CB -1.710 30.176 31.823 0.104 0.000 0.901 6 V HN 0.847 nan 8.190 nan 0.000 0.485 7 F N -5.339 114.653 119.950 0.070 0.000 2.817 7 F HA 0.240 4.768 4.527 0.000 0.000 0.419 7 F C 1.244 177.250 175.800 0.345 0.000 0.901 7 F CA -0.531 57.562 58.000 0.154 0.000 0.920 7 F CB -0.255 38.770 39.000 0.042 0.000 1.287 7 F HN -0.026 nan 8.300 nan 0.000 0.562 8 Y N 0.660 120.724 120.300 -0.393 0.000 2.639 8 Y HA 0.008 4.558 4.550 0.000 0.000 0.297 8 Y C 1.806 177.887 175.900 0.303 0.000 1.151 8 Y CA 0.868 58.908 58.100 -0.100 0.000 1.335 8 Y CB 0.319 38.609 38.460 -0.283 0.000 0.994 8 Y HN 0.335 nan 8.280 nan 0.000 0.548 9 I N -1.846 118.954 120.570 0.384 0.000 3.570 9 I HA 0.027 4.197 4.170 0.000 0.000 0.270 9 I C 0.405 176.674 176.117 0.254 0.000 1.162 9 I CA 0.329 61.779 61.300 0.249 0.000 1.413 9 I CB 0.550 38.620 38.000 0.117 0.000 1.437 9 I HN -0.301 nan 8.210 nan 0.000 0.457 10 V N 3.526 123.611 119.914 0.285 0.000 2.364 10 V HA 0.238 4.358 4.120 0.000 0.000 0.252 10 V C 0.304 176.655 176.094 0.428 0.000 1.075 10 V CA 1.160 63.604 62.300 0.240 0.000 1.033 10 V CB -0.633 31.301 31.823 0.185 0.000 1.116 10 V HN 0.553 nan 8.190 nan 0.000 0.488 11 F N 4.311 124.325 119.950 0.106 0.000 1.508 11 F HA -0.060 4.467 4.527 0.000 0.000 0.450 11 F C 0.645 176.498 175.800 0.088 0.000 0.965 11 F CA 0.626 58.682 58.000 0.094 0.000 2.067 11 F CB -1.126 38.022 39.000 0.246 0.000 2.864 11 F HN 0.278 nan 8.300 nan 0.000 0.230 12 I N 2.150 122.141 120.570 -0.964 0.000 3.001 12 I HA 0.086 4.256 4.170 0.000 0.000 0.268 12 I C 2.200 178.166 176.117 -0.251 0.000 1.267 12 I CA 1.243 62.106 61.300 -0.729 0.000 1.472 12 I CB -0.037 37.742 38.000 -0.367 0.000 1.089 12 I HN 0.522 nan 8.210 nan 0.000 0.468 13 A N 0.282 122.961 122.820 -0.234 0.000 2.067 13 A HA -0.067 4.253 4.320 0.000 0.000 0.217 13 A C 2.036 179.478 177.584 -0.237 0.000 1.156 13 A CA 0.638 52.589 52.037 -0.143 0.000 0.683 13 A CB -0.261 18.693 19.000 -0.076 0.000 0.808 13 A HN 0.332 nan 8.150 nan 0.000 0.455 14 L N -1.081 119.830 121.223 -0.520 0.000 2.017 14 L HA -0.150 4.190 4.340 0.000 0.000 0.208 14 L C 2.454 178.878 176.870 -0.743 0.000 1.073 14 L CA 1.964 56.384 54.840 -0.699 0.000 0.745 14 L CB -1.830 39.664 42.059 -0.942 0.000 0.894 14 L HN 0.521 nan 8.230 nan 0.000 0.432 15 F N -1.310 118.579 119.950 -0.102 0.000 2.113 15 F HA -0.192 4.335 4.527 0.000 0.000 0.297 15 F C 2.377 178.122 175.800 -0.090 0.000 1.103 15 F CA 0.758 58.701 58.000 -0.094 0.000 1.248 15 F CB -1.107 37.835 39.000 -0.097 0.000 0.999 15 F HN -0.143 nan 8.300 nan 0.000 0.475 16 F N 0.858 120.781 119.950 -0.044 0.000 2.722 16 F HA 0.096 4.623 4.527 0.000 0.000 0.298 16 F C 2.052 177.771 175.800 -0.136 0.000 1.175 16 F CA 0.702 58.655 58.000 -0.078 0.000 1.462 16 F CB -0.283 38.684 39.000 -0.055 0.000 1.111 16 F HN -0.037 nan 8.300 nan 0.000 0.592 17 G N -0.481 108.290 108.800 -0.047 0.000 3.126 17 G HA2 0.222 4.182 3.960 0.000 0.000 0.224 17 G HA3 0.222 4.182 3.960 0.000 0.000 0.224 17 G C 0.897 175.702 174.900 -0.160 0.000 1.142 17 G CA 0.667 45.705 45.100 -0.104 0.000 0.759 17 G HN 0.468 nan 8.290 nan 0.000 0.550 18 I N -4.127 116.328 120.570 -0.193 0.000 2.958 18 I HA 0.381 4.551 4.170 0.000 0.000 0.275 18 I C 2.139 178.100 176.117 -0.259 0.000 0.976 18 I CA 0.059 61.241 61.300 -0.196 0.000 1.808 18 I CB -0.466 37.458 38.000 -0.126 0.000 1.943 18 I HN -0.090 nan 8.210 nan 0.000 0.363 19 A N 2.608 125.371 122.820 -0.094 0.000 2.976 19 A HA -0.190 4.130 4.320 0.000 0.000 0.193 19 A C 1.719 179.110 177.584 -0.321 0.000 0.951 19 A CA 3.321 55.323 52.037 -0.059 0.000 1.086 19 A CB -1.444 17.647 19.000 0.151 0.000 0.750 19 A HN 1.078 nan 8.150 nan 0.000 0.557 20 V N -2.979 116.794 119.914 -0.236 0.000 3.416 20 V HA 0.575 4.695 4.120 0.000 0.000 0.334 20 V C 0.869 176.559 176.094 -0.674 0.000 1.271 20 V CA 0.932 63.045 62.300 -0.313 0.000 1.274 20 V CB -0.656 31.102 31.823 -0.109 0.000 1.153 20 V HN 1.211 nan 8.190 nan 0.000 0.433 21 G N -1.233 107.086 108.800 -0.801 0.000 4.162 21 G HA2 0.453 4.413 3.960 0.000 0.000 0.252 21 G HA3 0.453 4.413 3.960 0.000 0.000 0.252 21 G C -0.023 174.555 174.900 -0.536 0.000 1.064 21 G CA 0.728 45.309 45.100 -0.864 0.000 0.850 21 G HN 0.388 nan 8.290 nan 0.000 0.454 22 I N -0.471 119.731 120.570 -0.614 0.000 3.031 22 I HA 0.168 4.338 4.170 0.000 0.000 0.275 22 I C 1.957 177.882 176.117 -0.321 0.000 0.991 22 I CA 0.402 61.480 61.300 -0.369 0.000 1.799 22 I CB -0.310 37.567 38.000 -0.206 0.000 1.897 22 I HN 0.007 nan 8.210 nan 0.000 0.372 23 I N 1.297 121.704 120.570 -0.273 0.000 2.292 23 I HA -0.379 3.791 4.170 0.000 0.000 0.255 23 I C 1.993 178.169 176.117 0.098 0.000 1.078 23 I CA 2.100 63.354 61.300 -0.077 0.000 1.365 23 I CB -1.442 36.545 38.000 -0.021 0.000 1.049 23 I HN 0.334 nan 8.210 nan 0.000 0.439 24 F N 1.313 121.242 119.950 -0.035 0.000 2.440 24 F HA -0.203 4.324 4.527 0.000 0.000 0.297 24 F C 2.439 178.224 175.800 -0.025 0.000 1.077 24 F CA 0.050 58.031 58.000 -0.032 0.000 1.462 24 F CB -0.571 38.403 39.000 -0.044 0.000 1.101 24 F HN 0.344 nan 8.300 nan 0.000 0.584 25 A N 0.002 122.908 122.820 0.142 0.000 2.277 25 A HA -0.016 4.304 4.320 0.000 0.000 0.208 25 A C 1.478 179.101 177.584 0.065 0.000 1.202 25 A CA 1.193 53.275 52.037 0.076 0.000 0.762 25 A CB -0.724 18.297 19.000 0.035 0.000 0.770 25 A HN 0.440 nan 8.150 nan 0.000 0.487 26 I N -2.661 117.960 120.570 0.085 0.000 4.730 26 I HA 0.155 4.325 4.170 0.000 0.000 0.332 26 I C 1.544 177.685 176.117 0.040 0.000 1.299 26 I CA 0.383 61.716 61.300 0.055 0.000 1.294 26 I CB 0.499 38.530 38.000 0.052 0.000 1.317 26 I HN -0.074 nan 8.210 nan 0.000 0.457 27 K N -0.042 120.389 120.400 0.052 0.000 2.372 27 K HA 0.330 4.650 4.320 0.000 0.000 0.200 27 K C 1.360 177.936 176.600 -0.040 0.000 1.022 27 K CA 0.384 56.653 56.287 -0.031 0.000 1.125 27 K CB 0.528 32.942 32.500 -0.143 0.000 0.855 27 K HN 0.165 nan 8.250 nan 0.000 0.524 28 S N -0.637 115.071 115.700 0.013 0.000 2.769 28 S HA 0.269 4.739 4.470 0.000 0.000 0.258 28 S C 1.407 176.016 174.600 0.014 0.000 1.080 28 S CA -0.349 57.858 58.200 0.011 0.000 0.943 28 S CB 0.248 63.474 63.200 0.044 0.000 0.893 28 S HN 0.217 nan 8.310 nan 0.000 0.490 29 I N 2.270 122.853 120.570 0.022 0.000 2.850 29 I HA -0.028 4.142 4.170 0.000 0.000 0.266 29 I C -0.164 175.958 176.117 0.007 0.000 1.257 29 I CA 1.026 62.336 61.300 0.016 0.000 1.465 29 I CB -0.024 37.988 38.000 0.019 0.000 1.091 29 I HN 0.319 nan 8.210 nan 0.000 0.467 30 K N -0.524 119.877 120.400 0.002 0.000 2.767 30 K HA 0.173 4.493 4.320 0.000 0.000 0.286 30 K C -0.408 176.182 176.600 -0.017 0.000 1.177 30 K CA -0.434 55.850 56.287 -0.005 0.000 1.078 30 K CB 0.785 33.284 32.500 -0.002 0.000 1.358 30 K HN -0.210 nan 8.250 nan 0.000 0.531 31 L N 1.989 123.199 121.223 -0.021 0.000 2.221 31 L HA 0.361 4.701 4.340 0.000 0.000 0.202 31 L C 0.743 177.597 176.870 -0.027 0.000 1.074 31 L CA 0.747 55.568 54.840 -0.032 0.000 0.795 31 L CB 0.277 42.316 42.059 -0.035 0.000 0.960 31 L HN 0.686 nan 8.230 nan 0.000 0.458 32 I N 0.000 120.559 120.570 -0.019 0.000 0.000 32 I HA 0.000 4.170 4.170 0.000 0.000 0.000 32 I CA 0.000 61.291 61.300 -0.016 0.000 0.000 32 I CB 0.000 37.993 38.000 -0.012 0.000 0.000 32 I HN 0.000 nan 8.210 nan 0.000 0.000