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 2oly_1_C DATA FIRST_RESID 1 DATA SEQUENCE GIVEQcCTSI cSLYQLENYC N 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 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 174.935 174.900 0.059 0.000 0.946 1 G CA 0.000 45.141 45.100 0.068 0.000 0.502 2 I N 0.210 120.779 120.570 -0.001 0.000 2.264 2 I HA -0.131 4.040 4.170 0.002 0.000 0.248 2 I C 2.475 178.531 176.117 -0.102 0.000 1.111 2 I CA 1.473 62.677 61.300 -0.161 0.000 1.382 2 I CB -0.064 37.579 38.000 -0.595 0.000 1.060 2 I HN 0.238 nan 8.210 nan 0.000 0.418 3 V N 0.891 120.762 119.914 -0.071 0.000 2.295 3 V HA -0.247 3.874 4.120 0.002 0.000 0.246 3 V C 2.497 178.580 176.094 -0.020 0.000 1.049 3 V CA 1.864 64.136 62.300 -0.047 0.000 1.024 3 V CB -0.738 31.063 31.823 -0.037 0.000 0.648 3 V HN 0.420 nan 8.190 nan 0.000 0.447 4 E N -0.242 119.956 120.200 -0.003 0.000 2.110 4 E HA -0.261 4.090 4.350 0.002 0.000 0.193 4 E C 2.192 178.804 176.600 0.019 0.000 0.988 4 E CA 1.457 57.862 56.400 0.010 0.000 0.804 4 E CB -0.147 29.563 29.700 0.016 0.000 0.745 4 E HN 0.724 nan 8.360 nan 0.000 0.458 5 Q N -0.559 119.260 119.800 0.032 0.000 2.083 5 Q HA -0.086 4.255 4.340 0.002 0.000 0.198 5 Q C 1.567 177.589 176.000 0.036 0.000 0.969 5 Q CA 1.457 57.291 55.803 0.051 0.000 0.838 5 Q CB 0.191 28.992 28.738 0.105 0.000 0.900 5 Q HN 0.250 nan 8.270 nan 0.000 0.436 6 c N -1.025 117.582 118.600 0.012 0.000 3.228 6 c HA 0.297 4.868 4.570 0.002 0.000 0.290 6 c C 1.956 176.041 174.090 -0.008 0.000 1.301 6 c CA -0.679 55.652 56.329 0.003 0.000 1.703 6 c CB -0.385 42.112 42.510 -0.021 0.000 2.141 6 c HN 0.625 nan 8.230 nan 0.000 0.656 7 C N 0.380 119.673 119.300 -0.012 0.000 2.735 7 C HA 0.037 4.498 4.460 0.002 0.000 0.271 7 C C 2.597 177.585 174.990 -0.003 0.000 1.281 7 C CA 0.792 59.803 59.018 -0.011 0.000 1.719 7 C CB -1.225 26.505 27.740 -0.017 0.000 2.024 7 C HN 0.663 nan 8.230 nan 0.000 0.566 8 T N 0.205 114.761 114.554 0.003 0.000 2.852 8 T HA 0.037 4.388 4.350 0.002 0.000 0.256 8 T C 0.724 175.429 174.700 0.008 0.000 1.038 8 T CA 1.154 63.258 62.100 0.006 0.000 1.141 8 T CB 0.084 68.957 68.868 0.009 0.000 0.869 8 T HN 0.407 nan 8.240 nan 0.000 0.439 9 S N -0.288 115.419 115.700 0.013 0.000 2.569 9 S HA 0.536 5.007 4.470 0.002 0.000 0.280 9 S C -0.756 173.855 174.600 0.018 0.000 1.111 9 S CA -0.798 57.411 58.200 0.015 0.000 0.887 9 S CB 2.129 65.340 63.200 0.018 0.000 1.095 9 S HN 0.394 nan 8.310 nan 0.000 0.476 10 I N 1.817 122.398 120.570 0.018 0.000 2.752 10 I HA 0.050 4.221 4.170 0.002 0.000 0.289 10 I C -0.522 175.615 176.117 0.033 0.000 1.197 10 I CA 0.116 61.429 61.300 0.021 0.000 1.432 10 I CB 0.045 38.056 38.000 0.018 0.000 1.359 10 I HN 0.582 nan 8.210 nan 0.000 0.571 11 c N 6.945 125.568 118.600 0.038 0.000 2.369 11 c HA 0.341 4.912 4.570 0.002 0.000 0.358 11 c C 0.733 174.861 174.090 0.063 0.000 1.274 11 c CA -0.650 55.715 56.329 0.060 0.000 1.935 11 c CB 0.488 43.039 42.510 0.069 0.000 2.431 11 c HN 0.880 nan 8.230 nan 0.000 0.545 12 S N 3.623 119.374 115.700 0.084 0.000 2.589 12 S HA 0.205 4.676 4.470 0.002 0.000 0.265 12 S C 1.050 175.709 174.600 0.099 0.000 1.342 12 S CA -0.485 57.769 58.200 0.091 0.000 1.005 12 S CB 0.309 63.580 63.200 0.118 0.000 0.909 12 S HN 0.647 nan 8.310 nan 0.000 0.555 13 L N 0.290 121.565 121.223 0.087 0.000 2.127 13 L HA -0.130 4.211 4.340 0.002 0.000 0.211 13 L C 2.341 179.265 176.870 0.090 0.000 1.089 13 L CA 1.760 56.645 54.840 0.075 0.000 0.757 13 L CB -0.747 41.349 42.059 0.061 0.000 0.899 13 L HN 0.854 nan 8.230 nan 0.000 0.434 14 Y N 0.996 121.312 120.300 0.026 0.000 2.145 14 Y HA -0.301 4.249 4.550 0.001 0.000 0.286 14 Y C 2.745 178.663 175.900 0.029 0.000 1.145 14 Y CA 1.770 59.883 58.100 0.022 0.000 1.148 14 Y CB -0.171 38.297 38.460 0.013 0.000 0.981 14 Y HN 0.163 nan 8.280 nan 0.000 0.507 15 Q N -0.053 119.837 119.800 0.149 0.000 2.084 15 Q HA -0.191 4.150 4.340 0.002 0.000 0.202 15 Q C 2.314 178.356 176.000 0.070 0.000 0.978 15 Q CA 1.934 57.790 55.803 0.088 0.000 0.844 15 Q CB -0.273 28.557 28.738 0.153 0.000 0.898 15 Q HN 0.525 nan 8.270 nan 0.000 0.426 16 L N 0.524 121.807 121.223 0.101 0.000 2.083 16 L HA -0.210 4.131 4.340 0.002 0.000 0.209 16 L C 2.349 179.287 176.870 0.112 0.000 1.083 16 L CA 1.143 56.078 54.840 0.158 0.000 0.752 16 L CB -0.383 41.723 42.059 0.078 0.000 0.899 16 L HN 0.302 nan 8.230 nan 0.000 0.433 17 E N 0.420 120.592 120.200 -0.046 0.000 2.267 17 E HA -0.272 4.079 4.350 0.002 0.000 0.197 17 E C 1.844 178.352 176.600 -0.154 0.000 0.998 17 E CA 0.853 57.188 56.400 -0.109 0.000 0.830 17 E CB 0.026 29.607 29.700 -0.197 0.000 0.751 17 E HN 0.341 nan 8.360 nan 0.000 0.491 18 N N -0.354 118.210 118.700 -0.227 0.000 2.272 18 N HA -0.192 4.550 4.740 0.002 0.000 0.185 18 N C 0.655 175.963 175.510 -0.336 0.000 1.014 18 N CA 1.247 54.094 53.050 -0.338 0.000 0.870 18 N CB -0.122 38.081 38.487 -0.473 0.000 0.975 18 N HN 0.307 nan 8.380 nan 0.000 0.433 19 Y N -0.643 119.614 120.300 -0.072 0.000 2.466 19 Y HA 0.285 4.835 4.550 0.001 0.000 0.272 19 Y C 0.936 176.811 175.900 -0.042 0.000 1.169 19 Y CA -0.635 57.436 58.100 -0.047 0.000 1.285 19 Y CB -0.258 38.180 38.460 -0.036 0.000 1.078 19 Y HN -0.037 nan 8.280 nan 0.000 0.523 20 C N 2.025 121.358 119.300 0.054 0.000 2.689 20 C HA 0.048 4.509 4.460 0.002 0.000 0.409 20 C C 0.955 175.948 174.990 0.005 0.000 1.293 20 C CA -1.058 57.974 59.018 0.023 0.000 2.136 20 C CB -0.356 27.381 27.740 -0.006 0.000 2.719 20 C HN 0.413 nan 8.230 nan 0.000 0.644 21 N N 0.000 118.704 118.700 0.007 0.000 1.763 21 N HA 0.000 4.741 4.740 0.002 0.000 0.220 21 N CA 0.000 53.050 53.050 -0.001 0.000 0.885 21 N CB 0.000 38.489 38.487 0.003 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667