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 1zeh_1_A 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 3.956 3.960 -0.007 0.000 0.244 1 G C 0.000 174.918 174.900 0.030 0.000 0.946 1 G CA 0.000 45.134 45.100 0.057 0.000 0.502 2 I N 0.241 120.768 120.570 -0.073 0.000 2.286 2 I HA -0.112 4.054 4.170 -0.007 0.000 0.248 2 I C 2.502 178.531 176.117 -0.148 0.000 1.115 2 I CA 1.416 62.556 61.300 -0.265 0.000 1.392 2 I CB -0.061 37.541 38.000 -0.662 0.000 1.065 2 I HN 0.218 nan 8.210 nan 0.000 0.418 3 V N 0.920 120.775 119.914 -0.097 0.000 2.307 3 V HA -0.269 3.847 4.120 -0.007 0.000 0.245 3 V C 2.280 178.355 176.094 -0.031 0.000 1.045 3 V CA 2.075 64.338 62.300 -0.062 0.000 1.024 3 V CB -0.662 31.133 31.823 -0.047 0.000 0.651 3 V HN 0.451 nan 8.190 nan 0.000 0.449 4 E N -0.475 119.716 120.200 -0.015 0.000 2.150 4 E HA -0.266 4.080 4.350 -0.007 0.000 0.193 4 E C 2.225 178.833 176.600 0.013 0.000 0.985 4 E CA 1.110 57.511 56.400 0.002 0.000 0.814 4 E CB -0.046 29.660 29.700 0.010 0.000 0.752 4 E HN 0.513 nan 8.360 nan 0.000 0.466 5 Q N -0.385 119.430 119.800 0.024 0.000 2.123 5 Q HA -0.062 4.274 4.340 -0.007 0.000 0.199 5 Q C 1.385 177.406 176.000 0.035 0.000 0.966 5 Q CA 1.317 57.149 55.803 0.049 0.000 0.845 5 Q CB 0.218 29.023 28.738 0.112 0.000 0.907 5 Q HN 0.228 nan 8.270 nan 0.000 0.439 6 c N -1.956 116.646 118.600 0.004 0.000 3.392 6 c HA 0.343 4.909 4.570 -0.007 0.000 0.301 6 c C 1.636 175.720 174.090 -0.011 0.000 1.354 6 c CA -0.617 55.712 56.329 -0.000 0.000 1.732 6 c CB -0.386 42.110 42.510 -0.024 0.000 2.269 6 c HN 0.578 nan 8.230 nan 0.000 0.673 7 C N 1.260 120.550 119.300 -0.016 0.000 2.780 7 C HA 0.048 4.504 4.460 -0.007 0.000 0.267 7 C C 2.657 177.644 174.990 -0.005 0.000 1.266 7 C CA 1.219 60.229 59.018 -0.014 0.000 1.709 7 C CB -1.370 26.357 27.740 -0.021 0.000 1.975 7 C HN 0.790 nan 8.230 nan 0.000 0.582 8 T N -1.587 112.967 114.554 0.000 0.000 3.051 8 T HA 0.137 4.483 4.350 -0.007 0.000 0.255 8 T C 0.544 175.249 174.700 0.008 0.000 1.085 8 T CA 0.847 62.949 62.100 0.004 0.000 1.109 8 T CB -0.031 68.841 68.868 0.007 0.000 0.921 8 T HN 0.514 nan 8.240 nan 0.000 0.488 9 S N -0.033 115.674 115.700 0.012 0.000 2.565 9 S HA 0.604 5.070 4.470 -0.007 0.000 0.269 9 S C -0.914 173.698 174.600 0.020 0.000 1.153 9 S CA -1.223 56.987 58.200 0.015 0.000 0.835 9 S CB 0.735 63.946 63.200 0.018 0.000 1.122 9 S HN 0.299 nan 8.310 nan 0.000 0.462 10 I N 1.339 121.922 120.570 0.022 0.000 2.618 10 I HA 0.147 4.313 4.170 -0.007 0.000 0.284 10 I C -0.066 176.074 176.117 0.039 0.000 1.146 10 I CA -0.211 61.105 61.300 0.026 0.000 1.425 10 I CB 0.071 38.086 38.000 0.025 0.000 1.383 10 I HN 0.614 nan 8.210 nan 0.000 0.562 11 c N 5.872 124.499 118.600 0.044 0.000 2.295 11 c HA 0.365 4.931 4.570 -0.007 0.000 0.331 11 c C 0.894 175.026 174.090 0.070 0.000 1.280 11 c CA -0.675 55.694 56.329 0.068 0.000 1.746 11 c CB 0.387 42.946 42.510 0.082 0.000 2.328 11 c HN 0.906 nan 8.230 nan 0.000 0.521 12 S N 3.443 119.200 115.700 0.095 0.000 2.617 12 S HA 0.330 4.796 4.470 -0.007 0.000 0.259 12 S C 0.994 175.639 174.600 0.076 0.000 1.301 12 S CA -0.520 57.744 58.200 0.107 0.000 0.984 12 S CB 0.334 63.659 63.200 0.209 0.000 0.954 12 S HN 0.643 nan 8.310 nan 0.000 0.572 13 L N -0.400 120.820 121.223 -0.005 0.000 2.201 13 L HA -0.071 4.265 4.340 -0.007 0.000 0.212 13 L C 2.141 178.942 176.870 -0.114 0.000 1.105 13 L CA 1.186 55.967 54.840 -0.100 0.000 0.775 13 L CB -0.688 41.243 42.059 -0.213 0.000 0.913 13 L HN 0.714 nan 8.230 nan 0.000 0.440 14 Y N 0.065 120.380 120.300 0.026 0.000 2.200 14 Y HA -0.221 4.327 4.550 -0.003 0.000 0.290 14 Y C 2.767 178.680 175.900 0.021 0.000 1.137 14 Y CA 1.088 59.198 58.100 0.018 0.000 1.163 14 Y CB -0.396 38.071 38.460 0.010 0.000 0.988 14 Y HN 0.167 nan 8.280 nan 0.000 0.518 15 Q N -0.091 119.822 119.800 0.189 0.000 2.079 15 Q HA -0.129 4.207 4.340 -0.007 0.000 0.200 15 Q C 2.163 178.255 176.000 0.153 0.000 0.974 15 Q CA 1.315 57.199 55.803 0.135 0.000 0.840 15 Q CB -0.259 28.562 28.738 0.137 0.000 0.898 15 Q HN 0.495 nan 8.270 nan 0.000 0.430 16 L N 0.602 121.928 121.223 0.171 0.000 2.275 16 L HA -0.149 4.187 4.340 -0.007 0.000 0.215 16 L C 2.264 179.254 176.870 0.200 0.000 1.119 16 L CA 0.761 55.753 54.840 0.253 0.000 0.790 16 L CB -0.282 41.857 42.059 0.134 0.000 0.919 16 L HN 0.312 nan 8.230 nan 0.000 0.443 17 E N 0.689 120.937 120.200 0.080 0.000 2.265 17 E HA -0.271 4.075 4.350 -0.007 0.000 0.196 17 E C 1.803 178.398 176.600 -0.007 0.000 0.996 17 E CA 0.930 57.351 56.400 0.035 0.000 0.832 17 E CB 0.067 29.774 29.700 0.012 0.000 0.756 17 E HN 0.411 nan 8.360 nan 0.000 0.491 18 N N -0.385 118.264 118.700 -0.085 0.000 2.192 18 N HA -0.216 4.520 4.740 -0.007 0.000 0.188 18 N C 0.852 176.160 175.510 -0.337 0.000 1.013 18 N CA 1.411 54.297 53.050 -0.272 0.000 0.863 18 N CB -0.153 38.035 38.487 -0.498 0.000 0.990 18 N HN 0.255 nan 8.380 nan 0.000 0.430 19 Y N -0.565 119.739 120.300 0.007 0.000 2.466 19 Y HA 0.293 4.841 4.550 -0.004 0.000 0.272 19 Y C 0.957 176.857 175.900 0.001 0.000 1.169 19 Y CA -0.696 57.406 58.100 0.003 0.000 1.285 19 Y CB -0.507 37.954 38.460 0.002 0.000 1.078 19 Y HN 0.021 nan 8.280 nan 0.000 0.523 20 C N 1.300 120.655 119.300 0.091 0.000 2.700 20 C HA 0.066 4.522 4.460 -0.007 0.000 0.397 20 C C 0.991 176.003 174.990 0.036 0.000 1.301 20 C CA -0.714 58.338 59.018 0.057 0.000 2.219 20 C CB -0.420 27.339 27.740 0.031 0.000 2.699 20 C HN 0.491 nan 8.230 nan 0.000 0.669 21 N N 0.000 118.718 118.700 0.029 0.000 1.763 21 N HA 0.000 4.736 4.740 -0.007 0.000 0.220 21 N CA 0.000 53.062 53.050 0.020 0.000 0.885 21 N CB 0.000 38.499 38.487 0.020 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667