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 3e8y_1_X DATA FIRST_RESID 2 DATA SEQUENCE AcYSSDcRVK cVAMGFSSGK cINSKcKcYK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.483 177.584 -0.168 0.000 1.274 2 A CA 0.000 51.972 52.037 -0.108 0.000 0.836 2 A CB 0.000 18.858 19.000 -0.236 0.000 0.831 3 c N 0.287 118.704 118.600 -0.304 0.000 2.350 3 c HA 0.842 5.412 4.570 -0.000 0.000 0.348 3 c C -1.216 172.566 174.090 -0.514 0.000 1.260 3 c CA -0.381 55.803 56.329 -0.241 0.000 1.966 3 c CB -0.762 41.659 42.510 -0.149 0.000 2.380 3 c HN 0.571 nan 8.230 nan 0.000 0.535 4 Y N 3.948 124.247 120.300 -0.001 0.000 2.376 4 Y HA 0.299 4.849 4.550 0.000 0.000 0.340 4 Y C 1.471 177.375 175.900 0.006 0.000 0.965 4 Y CA -0.055 58.046 58.100 0.003 0.000 1.078 4 Y CB 1.969 40.432 38.460 0.005 0.000 1.193 4 Y HN 0.830 nan 8.280 nan 0.000 0.452 5 S N 0.162 115.934 115.700 0.119 0.000 2.359 5 S HA -0.219 4.251 4.470 -0.000 0.000 0.223 5 S C 1.758 176.410 174.600 0.088 0.000 1.039 5 S CA 2.106 60.352 58.200 0.078 0.000 1.042 5 S CB -0.603 62.635 63.200 0.063 0.000 0.915 5 S HN 0.630 nan 8.310 nan 0.000 0.439 6 S N 2.038 117.798 115.700 0.099 0.000 2.368 6 S HA -0.062 4.408 4.470 -0.000 0.000 0.224 6 S C 1.645 176.290 174.600 0.074 0.000 1.029 6 S CA 1.188 59.432 58.200 0.075 0.000 0.988 6 S CB -0.630 62.604 63.200 0.057 0.000 0.838 6 S HN 0.562 nan 8.310 nan 0.000 0.462 7 D N 0.808 121.263 120.400 0.091 0.000 2.144 7 D HA -0.087 4.553 4.640 -0.000 0.000 0.199 7 D C 2.134 178.480 176.300 0.077 0.000 0.984 7 D CA 0.763 54.811 54.000 0.080 0.000 0.834 7 D CB -0.567 40.290 40.800 0.095 0.000 0.955 7 D HN 0.400 nan 8.370 nan 0.000 0.465 8 c N 1.376 120.024 118.600 0.079 0.000 2.432 8 c HA -0.083 4.487 4.570 -0.000 0.000 0.277 8 c C 2.687 176.815 174.090 0.062 0.000 1.249 8 c CA 0.669 57.032 56.329 0.056 0.000 1.725 8 c CB -0.831 41.698 42.510 0.031 0.000 2.028 8 c HN 0.257 nan 8.230 nan 0.000 0.477 9 R N 0.094 120.637 120.500 0.070 0.000 2.083 9 R HA -0.127 4.213 4.340 -0.000 0.000 0.237 9 R C 2.107 178.458 176.300 0.085 0.000 1.137 9 R CA 1.963 58.115 56.100 0.086 0.000 0.951 9 R CB -0.683 29.667 30.300 0.084 0.000 0.851 9 R HN 0.506 nan 8.270 nan 0.000 0.434 10 V N 1.548 121.504 119.914 0.070 0.000 2.358 10 V HA -0.234 3.886 4.120 -0.000 0.000 0.246 10 V C 2.113 178.247 176.094 0.067 0.000 1.047 10 V CA 1.712 64.049 62.300 0.061 0.000 1.035 10 V CB -0.379 31.472 31.823 0.047 0.000 0.658 10 V HN 0.326 nan 8.190 nan 0.000 0.452 11 K N -0.726 119.717 120.400 0.071 0.000 2.057 11 K HA -0.173 4.146 4.320 -0.000 0.000 0.207 11 K C 2.252 178.923 176.600 0.119 0.000 1.049 11 K CA 1.732 58.066 56.287 0.079 0.000 0.931 11 K CB -0.523 32.020 32.500 0.072 0.000 0.714 11 K HN 0.439 nan 8.250 nan 0.000 0.440 12 c N 0.569 119.256 118.600 0.145 0.000 2.432 12 c HA -0.086 4.484 4.570 -0.000 0.000 0.277 12 c C 2.714 176.950 174.090 0.244 0.000 1.249 12 c CA 0.449 56.931 56.329 0.254 0.000 1.725 12 c CB -0.591 42.034 42.510 0.192 0.000 2.028 12 c HN 0.252 nan 8.230 nan 0.000 0.477 13 V N 1.444 121.448 119.914 0.150 0.000 2.343 13 V HA -0.216 3.904 4.120 -0.000 0.000 0.247 13 V C 2.716 178.839 176.094 0.047 0.000 1.051 13 V CA 2.158 64.518 62.300 0.099 0.000 1.036 13 V CB -1.274 30.594 31.823 0.075 0.000 0.654 13 V HN 0.605 nan 8.190 nan 0.000 0.451 14 A N -0.704 122.144 122.820 0.046 0.000 1.978 14 A HA -0.214 4.105 4.320 -0.000 0.000 0.220 14 A C 2.143 179.715 177.584 -0.020 0.000 1.170 14 A CA 2.066 54.113 52.037 0.016 0.000 0.636 14 A CB -0.477 18.538 19.000 0.025 0.000 0.810 14 A HN 0.523 nan 8.150 nan 0.000 0.448 15 M N -1.531 118.054 119.600 -0.025 0.000 2.561 15 M HA 0.158 4.638 4.480 -0.000 0.000 0.238 15 M C 1.302 177.385 176.300 -0.361 0.000 1.131 15 M CA 0.790 56.005 55.300 -0.142 0.000 1.046 15 M CB 0.243 32.808 32.600 -0.059 0.000 1.532 15 M HN 0.663 nan 8.290 nan 0.000 0.497 16 G N 0.485 109.133 108.800 -0.253 0.000 2.159 16 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.227 16 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.227 16 G C -0.005 174.736 174.900 -0.264 0.000 0.986 16 G CA -0.548 44.393 45.100 -0.265 0.000 0.651 16 G HN 0.400 nan 8.290 nan 0.000 0.523 17 F N 0.799 120.768 119.950 0.032 0.000 2.368 17 F HA 0.548 5.075 4.527 0.000 0.000 0.315 17 F C 1.947 177.780 175.800 0.056 0.000 1.145 17 F CA 0.015 58.043 58.000 0.046 0.000 1.095 17 F CB 1.019 40.049 39.000 0.050 0.000 1.286 17 F HN -0.027 nan 8.300 nan 0.000 0.530 18 S N -0.549 115.332 115.700 0.301 0.000 2.377 18 S HA -0.014 4.456 4.470 -0.000 0.000 0.223 18 S C 0.459 175.160 174.600 0.168 0.000 1.030 18 S CA 0.956 59.261 58.200 0.176 0.000 0.970 18 S CB 0.087 63.366 63.200 0.131 0.000 0.830 18 S HN 0.590 nan 8.310 nan 0.000 0.473 19 S N -2.183 113.665 115.700 0.246 0.000 2.680 19 S HA 0.596 5.066 4.470 -0.000 0.000 0.276 19 S C -1.346 173.425 174.600 0.285 0.000 1.189 19 S CA -0.099 58.249 58.200 0.246 0.000 0.909 19 S CB 0.878 64.208 63.200 0.217 0.000 1.227 19 S HN 0.584 nan 8.310 nan 0.000 0.501 20 G N 0.461 109.403 108.800 0.237 0.000 2.576 20 G HA2 0.610 4.570 3.960 -0.000 0.000 0.290 20 G HA3 0.610 4.570 3.960 -0.000 0.000 0.290 20 G C -2.171 172.742 174.900 0.022 0.000 1.442 20 G CA -0.497 44.617 45.100 0.024 0.000 0.792 20 G HN 0.633 nan 8.290 nan 0.000 0.491 21 K N -0.691 119.632 120.400 -0.129 0.000 2.464 21 K HA 0.592 4.912 4.320 -0.000 0.000 0.253 21 K C -0.848 175.694 176.600 -0.097 0.000 0.933 21 K CA -0.583 55.660 56.287 -0.072 0.000 0.801 21 K CB 1.984 34.426 32.500 -0.097 0.000 1.271 21 K HN 0.614 nan 8.250 nan 0.000 0.430 22 c N 4.367 122.930 118.600 -0.062 0.000 2.482 22 c HA 0.477 5.047 4.570 -0.000 0.000 0.378 22 c C -0.310 173.732 174.090 -0.080 0.000 1.284 22 c CA -0.657 55.625 56.329 -0.079 0.000 1.826 22 c CB -1.121 41.337 42.510 -0.086 0.000 2.473 22 c HN 0.454 nan 8.230 nan 0.000 0.562 23 I N 4.428 124.945 120.570 -0.089 0.000 2.500 23 I HA 0.253 4.423 4.170 -0.000 0.000 0.286 23 I C 0.313 176.386 176.117 -0.073 0.000 1.063 23 I CA -0.114 61.139 61.300 -0.078 0.000 1.062 23 I CB 1.084 39.031 38.000 -0.088 0.000 1.223 23 I HN 0.776 nan 8.210 nan 0.000 0.435 24 N N 4.819 123.481 118.700 -0.064 0.000 2.727 24 N HA -0.270 4.470 4.740 -0.000 0.000 0.249 24 N C 0.746 176.218 175.510 -0.063 0.000 1.048 24 N CA 1.407 54.422 53.050 -0.058 0.000 0.714 24 N CB -0.512 37.946 38.487 -0.049 0.000 0.959 24 N HN 0.962 nan 8.380 nan 0.000 0.544 25 S N -3.691 111.962 115.700 -0.079 0.000 3.261 25 S HA -0.301 4.169 4.470 -0.000 0.000 0.287 25 S C -0.121 174.433 174.600 -0.077 0.000 1.281 25 S CA 1.722 59.870 58.200 -0.088 0.000 1.053 25 S CB -1.856 61.300 63.200 -0.074 0.000 1.251 25 S HN 0.719 nan 8.310 nan 0.000 0.659 26 K N 0.290 120.645 120.400 -0.075 0.000 2.221 26 K HA 0.606 4.925 4.320 -0.000 0.000 0.258 26 K C -0.159 176.393 176.600 -0.081 0.000 0.944 26 K CA -0.301 55.944 56.287 -0.070 0.000 0.823 26 K CB 1.876 34.334 32.500 -0.071 0.000 1.113 26 K HN 0.374 nan 8.250 nan 0.000 0.431 27 c N 4.273 122.832 118.600 -0.069 0.000 2.322 27 c HA 0.227 4.797 4.570 -0.000 0.000 0.343 27 c C -0.392 173.631 174.090 -0.112 0.000 1.190 27 c CA -0.489 55.796 56.329 -0.073 0.000 1.704 27 c CB -1.319 41.171 42.510 -0.033 0.000 2.293 27 c HN 0.630 nan 8.230 nan 0.000 0.523 28 K N 6.068 126.369 120.400 -0.164 0.000 2.316 28 K HA 0.393 4.713 4.320 -0.000 0.000 0.267 28 K C -0.313 176.086 176.600 -0.335 0.000 1.025 28 K CA -0.382 55.761 56.287 -0.239 0.000 0.896 28 K CB 0.908 33.261 32.500 -0.246 0.000 1.124 28 K HN 0.685 nan 8.250 nan 0.000 0.451 29 c N 2.464 120.851 118.600 -0.355 0.000 2.539 29 c HA 0.246 4.816 4.570 -0.000 0.000 0.392 29 c C 0.303 174.148 174.090 -0.408 0.000 1.269 29 c CA -0.847 55.258 56.329 -0.373 0.000 2.250 29 c CB -0.777 41.400 42.510 -0.555 0.000 2.584 29 c HN 0.632 nan 8.230 nan 0.000 0.589 30 Y N 1.389 121.612 120.300 -0.128 0.000 2.316 30 Y HA 0.324 4.874 4.550 -0.001 0.000 0.331 30 Y C 0.788 176.667 175.900 -0.035 0.000 1.083 30 Y CA -0.151 57.905 58.100 -0.074 0.000 1.206 30 Y CB 0.512 38.965 38.460 -0.013 0.000 1.195 30 Y HN 0.613 nan 8.280 nan 0.000 0.497 31 K N 0.000 120.484 120.400 0.140 0.000 2.780 31 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 31 K CA 0.000 56.425 56.287 0.230 0.000 0.838 31 K CB 0.000 32.596 32.500 0.160 0.000 1.064 31 K HN 0.000 nan 8.250 nan 0.000 0.543