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 2e75_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 0.000 176.337 176.300 0.062 0.000 1.140 1 M CA 0.000 55.334 55.300 0.057 0.000 0.988 1 M CB 0.000 32.623 32.600 0.038 0.000 1.302 2 I N 2.355 122.949 120.570 0.040 0.000 2.194 2 I HA -0.249 3.921 4.170 -0.000 0.000 0.246 2 I C 2.248 178.375 176.117 0.017 0.000 1.093 2 I CA 1.743 63.057 61.300 0.024 0.000 1.355 2 I CB -0.809 37.193 38.000 0.003 0.000 1.046 2 I HN 0.526 nan 8.210 nan 0.000 0.413 3 L N 0.522 121.756 121.223 0.018 0.000 2.109 3 L HA 0.141 4.481 4.340 -0.000 0.000 0.207 3 L C 2.357 179.325 176.870 0.163 0.000 1.086 3 L CA 1.684 56.502 54.840 -0.037 0.000 0.760 3 L CB -1.208 40.829 42.059 -0.036 0.000 0.910 3 L HN 0.198 nan 8.230 nan 0.000 0.437 4 G N 0.125 109.065 108.800 0.233 0.000 2.812 4 G HA2 -0.454 3.506 3.960 -0.000 0.000 0.218 4 G HA3 -0.454 3.506 3.960 -0.000 0.000 0.218 4 G C 1.584 176.656 174.900 0.286 0.000 1.287 4 G CA 1.947 47.202 45.100 0.257 0.000 0.796 4 G HN 0.724 nan 8.290 nan 0.000 0.649 5 A N -0.252 122.686 122.820 0.197 0.000 1.879 5 A HA -0.203 4.117 4.320 -0.000 0.000 0.222 5 A C 2.655 180.362 177.584 0.206 0.000 1.368 5 A CA 3.741 55.905 52.037 0.212 0.000 0.707 5 A CB -1.300 17.773 19.000 0.122 0.000 0.846 5 A HN 0.823 nan 8.150 nan 0.000 0.468 6 V N -1.011 118.948 119.914 0.076 0.000 2.220 6 V HA -0.379 3.741 4.120 -0.000 0.000 0.250 6 V C 2.249 178.416 176.094 0.121 0.000 1.053 6 V CA 2.604 64.905 62.300 0.002 0.000 1.019 6 V CB -1.467 30.247 31.823 -0.182 0.000 0.646 6 V HN 0.601 nan 8.190 nan 0.000 0.455 7 F N -1.226 118.807 119.950 0.139 0.000 2.053 7 F HA -0.379 4.148 4.527 -0.000 0.000 0.295 7 F C 2.407 178.394 175.800 0.311 0.000 1.102 7 F CA 2.505 60.614 58.000 0.182 0.000 1.225 7 F CB -0.631 38.474 39.000 0.176 0.000 0.961 7 F HN 0.221 nan 8.300 nan 0.000 0.495 8 Y N 1.500 122.038 120.300 0.397 0.000 1.925 8 Y HA -0.365 4.185 4.550 -0.000 0.000 0.228 8 Y C 2.337 178.391 175.900 0.257 0.000 1.066 8 Y CA 1.622 59.890 58.100 0.279 0.000 1.030 8 Y CB -1.148 37.414 38.460 0.169 0.000 0.921 8 Y HN -0.006 nan 8.280 nan 0.000 0.510 9 I N -0.347 120.155 120.570 -0.113 0.000 3.586 9 I HA -0.495 3.675 4.170 -0.000 0.000 0.172 9 I C 2.267 178.401 176.117 0.029 0.000 0.781 9 I CA 2.786 64.011 61.300 -0.125 0.000 1.025 9 I CB -2.029 35.953 38.000 -0.031 0.000 0.795 9 I HN 0.286 nan 8.210 nan 0.000 0.304 10 V N 0.308 120.286 119.914 0.107 0.000 2.363 10 V HA -0.341 3.779 4.120 -0.000 0.000 0.254 10 V C 2.281 178.509 176.094 0.223 0.000 1.074 10 V CA 2.592 64.971 62.300 0.130 0.000 1.069 10 V CB -1.098 30.806 31.823 0.134 0.000 0.659 10 V HN 0.411 nan 8.190 nan 0.000 0.455 11 F N -0.060 119.984 119.950 0.157 0.000 2.074 11 F HA -0.078 4.449 4.527 -0.000 0.000 0.293 11 F C 2.309 178.249 175.800 0.234 0.000 1.116 11 F CA 1.554 59.687 58.000 0.220 0.000 1.212 11 F CB 0.059 39.222 39.000 0.272 0.000 0.998 11 F HN 0.011 nan 8.300 nan 0.000 0.471 12 I N 0.353 121.146 120.570 0.372 0.000 2.113 12 I HA -0.309 3.861 4.170 -0.000 0.000 0.238 12 I C 2.370 178.673 176.117 0.310 0.000 1.070 12 I CA 0.900 62.352 61.300 0.253 0.000 1.332 12 I CB -1.280 36.725 38.000 0.008 0.000 1.044 12 I HN 0.359 nan 8.210 nan 0.000 0.402 13 A N 1.291 124.210 122.820 0.164 0.000 5.101 13 A HA -0.407 3.913 4.320 -0.000 0.000 0.391 13 A C 1.774 179.453 177.584 0.159 0.000 1.488 13 A CA 2.577 54.683 52.037 0.115 0.000 0.878 13 A CB -1.645 17.429 19.000 0.123 0.000 1.518 13 A HN 0.409 nan 8.150 nan 0.000 0.455 14 L N -2.359 118.930 121.223 0.109 0.000 2.125 14 L HA -0.331 4.009 4.340 -0.000 0.000 0.234 14 L C 2.508 179.361 176.870 -0.028 0.000 1.110 14 L CA 3.011 57.853 54.840 0.004 0.000 0.832 14 L CB -0.638 41.377 42.059 -0.072 0.000 0.922 14 L HN 0.640 nan 8.230 nan 0.000 0.449 15 F N -2.167 117.914 119.950 0.217 0.000 2.102 15 F HA -0.261 4.266 4.527 -0.000 0.000 0.298 15 F C 2.269 178.172 175.800 0.171 0.000 1.105 15 F CA 1.626 59.732 58.000 0.177 0.000 1.239 15 F CB -0.562 38.538 39.000 0.166 0.000 0.991 15 F HN 0.023 nan 8.300 nan 0.000 0.474 16 F N 1.058 121.123 119.950 0.191 0.000 2.065 16 F HA -0.119 4.408 4.527 -0.000 0.000 0.298 16 F C 2.369 178.208 175.800 0.064 0.000 1.112 16 F CA 1.476 59.541 58.000 0.107 0.000 1.212 16 F CB -1.219 37.825 39.000 0.073 0.000 0.975 16 F HN -0.040 nan 8.300 nan 0.000 0.476 17 G N 1.456 110.499 108.800 0.404 0.000 2.628 17 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.217 17 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.217 17 G C 1.792 176.783 174.900 0.151 0.000 1.240 17 G CA 1.649 46.888 45.100 0.231 0.000 0.792 17 G HN 0.486 nan 8.290 nan 0.000 0.593 18 I N 1.696 122.299 120.570 0.056 0.000 2.479 18 I HA -0.256 3.914 4.170 -0.000 0.000 0.258 18 I C 3.051 179.197 176.117 0.049 0.000 1.165 18 I CA 1.063 62.374 61.300 0.018 0.000 1.422 18 I CB -0.887 37.065 38.000 -0.079 0.000 1.087 18 I HN 0.291 nan 8.210 nan 0.000 0.441 19 A N 1.670 124.527 122.820 0.062 0.000 1.822 19 A HA -0.097 4.223 4.320 -0.000 0.000 0.214 19 A C 2.434 179.985 177.584 -0.055 0.000 1.245 19 A CA 1.716 53.742 52.037 -0.019 0.000 0.608 19 A CB -1.138 17.790 19.000 -0.120 0.000 0.896 19 A HN 0.141 nan 8.150 nan 0.000 0.457 20 V N 0.452 120.347 119.914 -0.031 0.000 2.223 20 V HA -0.363 3.757 4.120 -0.000 0.000 0.253 20 V C 2.810 178.946 176.094 0.070 0.000 1.061 20 V CA 2.594 64.894 62.300 -0.001 0.000 1.035 20 V CB -2.099 29.876 31.823 0.253 0.000 0.653 20 V HN 0.812 nan 8.190 nan 0.000 0.454 21 G N 0.227 109.127 108.800 0.168 0.000 2.853 21 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.234 21 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.234 21 G C 1.325 176.279 174.900 0.090 0.000 1.198 21 G CA 1.842 47.028 45.100 0.142 0.000 0.767 21 G HN 0.546 nan 8.290 nan 0.000 0.657 22 I N 1.538 122.123 120.570 0.024 0.000 3.111 22 I HA 0.018 4.187 4.170 -0.000 0.000 0.272 22 I C 2.551 178.634 176.117 -0.056 0.000 1.268 22 I CA 0.172 61.474 61.300 0.003 0.000 1.467 22 I CB -0.380 37.620 38.000 -0.001 0.000 1.087 22 I HN 0.294 nan 8.210 nan 0.000 0.467 23 I N 0.922 121.381 120.570 -0.186 0.000 2.058 23 I HA -0.309 3.861 4.170 -0.000 0.000 0.235 23 I C 2.494 178.516 176.117 -0.158 0.000 1.053 23 I CA 1.950 63.080 61.300 -0.284 0.000 1.313 23 I CB -0.940 36.689 38.000 -0.618 0.000 1.039 23 I HN 0.050 nan 8.210 nan 0.000 0.396 24 F N 1.197 121.158 119.950 0.019 0.000 1.993 24 F HA -0.276 4.251 4.527 -0.000 0.000 0.297 24 F C 2.796 178.605 175.800 0.014 0.000 1.177 24 F CA 1.594 59.605 58.000 0.017 0.000 1.182 24 F CB -1.022 37.990 39.000 0.021 0.000 0.958 24 F HN 0.149 nan 8.300 nan 0.000 0.496 25 A N 0.915 123.885 122.820 0.250 0.000 1.698 25 A HA -0.361 3.959 4.320 -0.000 0.000 0.315 25 A C 1.998 179.630 177.584 0.079 0.000 3.574 25 A CA 2.834 54.946 52.037 0.125 0.000 0.952 25 A CB -1.519 17.538 19.000 0.095 0.000 0.759 25 A HN 0.422 nan 8.150 nan 0.000 0.516 26 I N -0.928 119.671 120.570 0.048 0.000 2.162 26 I HA -0.140 4.030 4.170 -0.000 0.000 0.238 26 I C 2.379 178.520 176.117 0.040 0.000 1.076 26 I CA 1.960 63.277 61.300 0.027 0.000 1.353 26 I CB -1.379 36.622 38.000 0.001 0.000 1.063 26 I HN 0.535 nan 8.210 nan 0.000 0.408 27 K N 1.237 121.663 120.400 0.043 0.000 1.980 27 K HA -0.207 4.113 4.320 -0.000 0.000 0.223 27 K C 1.346 178.001 176.600 0.092 0.000 1.052 27 K CA 2.318 58.644 56.287 0.065 0.000 0.974 27 K CB -0.230 32.328 32.500 0.096 0.000 0.734 27 K HN 0.361 nan 8.250 nan 0.000 0.447 28 S N 0.878 116.661 115.700 0.140 0.000 3.544 28 S HA 0.141 4.611 4.470 -0.000 0.000 0.227 28 S C 0.516 175.156 174.600 0.067 0.000 1.387 28 S CA -0.139 58.121 58.200 0.100 0.000 1.182 28 S CB -0.739 62.521 63.200 0.099 0.000 1.243 28 S HN 0.331 nan 8.310 nan 0.000 0.467 29 I N -0.683 119.920 120.570 0.054 0.000 3.297 29 I HA 0.268 4.438 4.170 -0.000 0.000 0.321 29 I C -0.342 175.793 176.117 0.030 0.000 1.503 29 I CA -0.701 60.621 61.300 0.037 0.000 0.929 29 I CB -0.251 37.768 38.000 0.032 0.000 1.531 29 I HN 0.243 nan 8.210 nan 0.000 0.599 30 K N 1.689 122.110 120.400 0.034 0.000 3.974 30 K HA -0.130 4.190 4.320 -0.000 0.000 0.280 30 K C 0.334 176.946 176.600 0.020 0.000 0.949 30 K CA 0.363 56.666 56.287 0.027 0.000 0.817 30 K CB -0.792 31.721 32.500 0.022 0.000 1.535 30 K HN 0.483 nan 8.250 nan 0.000 0.444 31 L N -0.358 120.876 121.223 0.019 0.000 2.806 31 L HA 0.271 4.611 4.340 -0.000 0.000 0.242 31 L C 0.461 177.333 176.870 0.003 0.000 1.068 31 L CA -0.066 54.781 54.840 0.011 0.000 0.923 31 L CB 0.494 42.559 42.059 0.011 0.000 1.364 31 L HN 0.205 nan 8.230 nan 0.000 0.511 32 I N 0.000 120.572 120.570 0.003 0.000 0.000 32 I HA 0.000 4.170 4.170 -0.000 0.000 0.000 32 I CA 0.000 61.299 61.300 -0.002 0.000 0.000 32 I CB 0.000 37.986 38.000 -0.023 0.000 0.000 32 I HN 0.000 nan 8.210 nan 0.000 0.000