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 1dei_1_D DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERG 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.805 175.800 0.008 0.000 0.967 1 F CA 0.000 58.005 58.000 0.008 0.000 1.383 1 F CB 0.000 39.006 39.000 0.010 0.000 1.145 2 V N 2.805 122.538 119.914 -0.301 0.000 2.275 2 V HA 0.290 4.420 4.120 0.016 0.000 0.272 2 V C 0.092 175.809 176.094 -0.629 0.000 1.028 2 V CA -0.696 61.414 62.300 -0.317 0.000 0.810 2 V CB 0.363 32.067 31.823 -0.199 0.000 1.043 2 V HN 0.714 nan 8.190 nan 0.000 0.453 3 N N 3.760 122.228 118.700 -0.387 0.000 2.447 3 N HA 0.038 4.788 4.740 0.016 0.000 0.263 3 N C 0.717 176.124 175.510 -0.172 0.000 1.226 3 N CA 0.024 52.928 53.050 -0.243 0.000 0.906 3 N CB 0.862 39.392 38.487 0.070 0.000 1.060 3 N HN 0.693 nan 8.380 nan 0.000 0.468 4 Q N 1.424 121.079 119.800 -0.242 0.000 2.378 4 Q HA 0.060 4.410 4.340 0.016 0.000 0.216 4 Q C -0.148 175.722 176.000 -0.216 0.000 0.892 4 Q CA 0.083 55.739 55.803 -0.245 0.000 0.931 4 Q CB 0.410 28.946 28.738 -0.337 0.000 1.086 4 Q HN 0.644 nan 8.270 nan 0.000 0.528 5 H N 0.349 119.424 119.070 0.008 0.000 2.629 5 H HA 0.202 4.768 4.556 0.016 0.000 0.357 5 H C -0.354 175.003 175.328 0.048 0.000 1.121 5 H CA 0.411 56.476 56.048 0.027 0.000 1.406 5 H CB 0.766 30.555 29.762 0.046 0.000 1.456 5 H HN 0.064 nan 8.280 nan 0.000 0.579 6 L N 3.271 124.576 121.223 0.136 0.000 2.353 6 L HA 0.279 4.629 4.340 0.016 0.000 0.270 6 L C -0.599 176.309 176.870 0.063 0.000 1.003 6 L CA -0.294 54.560 54.840 0.023 0.000 0.862 6 L CB 0.805 42.799 42.059 -0.107 0.000 1.221 6 L HN 0.481 nan 8.230 nan 0.000 0.430 7 C N 1.611 120.979 119.300 0.114 0.000 2.779 7 C HA 0.893 5.363 4.460 0.016 0.000 0.314 7 C C 1.231 176.278 174.990 0.096 0.000 1.231 7 C CA -0.004 59.066 59.018 0.087 0.000 1.652 7 C CB 1.155 28.941 27.740 0.077 0.000 2.198 7 C HN 1.063 nan 8.230 nan 0.000 0.483 8 G N 2.386 111.224 108.800 0.064 0.000 2.611 8 G HA2 -0.329 3.641 3.960 0.016 0.000 0.301 8 G HA3 -0.329 3.641 3.960 0.016 0.000 0.301 8 G C 1.242 176.183 174.900 0.068 0.000 1.233 8 G CA 1.177 46.312 45.100 0.058 0.000 0.993 8 G HN 1.584 nan 8.290 nan 0.000 0.553 9 S N -0.913 114.828 115.700 0.068 0.000 2.419 9 S HA -0.159 4.321 4.470 0.016 0.000 0.233 9 S C 1.869 176.534 174.600 0.109 0.000 1.016 9 S CA 2.074 60.310 58.200 0.060 0.000 0.974 9 S CB -0.332 62.888 63.200 0.034 0.000 0.786 9 S HN 1.026 nan 8.310 nan 0.000 0.492 10 H N 1.551 120.630 119.070 0.014 0.000 2.389 10 H HA 0.217 4.782 4.556 0.015 0.000 0.299 10 H C 1.864 177.212 175.328 0.035 0.000 1.081 10 H CA 1.392 57.452 56.048 0.020 0.000 1.345 10 H CB -0.580 29.197 29.762 0.025 0.000 1.393 10 H HN 0.374 nan 8.280 nan 0.000 0.520 11 L N -0.550 120.674 121.223 0.002 0.000 2.046 11 L HA -0.161 4.189 4.340 0.016 0.000 0.208 11 L C 2.219 179.099 176.870 0.017 0.000 1.077 11 L CA 1.198 56.013 54.840 -0.042 0.000 0.747 11 L CB -0.226 41.837 42.059 0.006 0.000 0.896 11 L HN 0.182 nan 8.230 nan 0.000 0.432 12 V N -0.189 119.765 119.914 0.068 0.000 2.358 12 V HA -0.281 3.849 4.120 0.016 0.000 0.246 12 V C 2.265 178.473 176.094 0.189 0.000 1.047 12 V CA 1.878 64.266 62.300 0.146 0.000 1.035 12 V CB -0.503 31.384 31.823 0.107 0.000 0.658 12 V HN 0.481 nan 8.190 nan 0.000 0.452 13 E N 0.356 120.603 120.200 0.079 0.000 2.110 13 E HA -0.183 4.177 4.350 0.016 0.000 0.193 13 E C 2.305 178.967 176.600 0.104 0.000 0.988 13 E CA 1.306 57.749 56.400 0.072 0.000 0.804 13 E CB -0.339 29.418 29.700 0.095 0.000 0.745 13 E HN 0.614 nan 8.360 nan 0.000 0.458 14 A N 0.841 123.670 122.820 0.015 0.000 1.898 14 A HA -0.130 4.200 4.320 0.016 0.000 0.216 14 A C 2.145 179.747 177.584 0.030 0.000 1.181 14 A CA 0.952 52.971 52.037 -0.030 0.000 0.620 14 A CB -0.506 18.408 19.000 -0.143 0.000 0.819 14 A HN 0.132 nan 8.150 nan 0.000 0.442 15 L N -2.084 119.178 121.223 0.066 0.000 2.093 15 L HA -0.175 4.175 4.340 0.016 0.000 0.208 15 L C 2.492 179.384 176.870 0.037 0.000 1.085 15 L CA 1.140 56.002 54.840 0.037 0.000 0.755 15 L CB -0.549 41.522 42.059 0.021 0.000 0.904 15 L HN 0.440 nan 8.230 nan 0.000 0.435 16 Y N -0.663 119.631 120.300 -0.010 0.000 2.224 16 Y HA -0.265 4.286 4.550 0.002 0.000 0.289 16 Y C 2.247 178.145 175.900 -0.004 0.000 1.146 16 Y CA 1.232 59.330 58.100 -0.003 0.000 1.182 16 Y CB -0.444 38.018 38.460 0.004 0.000 0.983 16 Y HN 0.089 nan 8.280 nan 0.000 0.524 17 L N -0.803 120.502 121.223 0.137 0.000 1.994 17 L HA -0.154 4.196 4.340 0.016 0.000 0.208 17 L C 2.160 179.048 176.870 0.029 0.000 1.071 17 L CA 1.607 56.489 54.840 0.071 0.000 0.745 17 L CB -0.945 41.146 42.059 0.052 0.000 0.892 17 L HN 0.016 nan 8.230 nan 0.000 0.431 18 V N -1.174 118.748 119.914 0.013 0.000 2.358 18 V HA -0.268 3.862 4.120 0.016 0.000 0.246 18 V C 2.195 178.274 176.094 -0.024 0.000 1.047 18 V CA 1.816 64.111 62.300 -0.009 0.000 1.035 18 V CB -0.410 31.404 31.823 -0.016 0.000 0.658 18 V HN 0.659 nan 8.190 nan 0.000 0.452 19 C N 0.171 119.443 119.300 -0.047 0.000 2.754 19 C HA 0.648 5.118 4.460 0.016 0.000 0.276 19 C C 1.168 176.106 174.990 -0.086 0.000 1.264 19 C CA -0.047 58.924 59.018 -0.078 0.000 1.700 19 C CB -1.545 26.122 27.740 -0.122 0.000 1.885 19 C HN 0.820 nan 8.230 nan 0.000 0.607 20 G N 0.247 109.016 108.800 -0.052 0.000 2.373 20 G HA2 0.102 4.072 3.960 0.016 0.000 0.634 20 G HA3 0.102 4.072 3.960 0.016 0.000 0.634 20 G C -0.498 174.395 174.900 -0.011 0.000 1.267 20 G CA -0.330 44.751 45.100 -0.032 0.000 1.008 20 G HN 0.272 nan 8.290 nan 0.000 0.497 21 E N -1.063 119.135 120.200 -0.003 0.000 2.271 21 E HA -0.212 4.147 4.350 0.016 0.000 0.223 21 E C 0.869 177.488 176.600 0.033 0.000 1.223 21 E CA 1.066 57.475 56.400 0.014 0.000 0.704 21 E CB -0.610 29.101 29.700 0.018 0.000 1.194 21 E HN 0.590 nan 8.360 nan 0.000 0.375 22 R N -0.194 120.322 120.500 0.027 0.000 2.572 22 R HA 0.280 4.630 4.340 0.016 0.000 0.370 22 R C 0.740 177.053 176.300 0.021 0.000 1.005 22 R CA 0.184 56.303 56.100 0.032 0.000 1.146 22 R CB 1.401 31.724 30.300 0.038 0.000 1.390 22 R HN 0.354 nan 8.270 nan 0.000 0.553 23 G N 0.000 108.809 108.800 0.015 0.000 5.446 23 G HA2 0.000 3.970 3.960 0.016 0.000 0.244 23 G HA3 0.000 3.970 3.960 0.016 0.000 0.244 23 G CA 0.000 45.106 45.100 0.011 0.000 0.502 23 G HN 0.000 nan 8.290 nan 0.000 0.925