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 1aiy_1_I 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 3.873 3.960 -0.145 0.000 0.244 1 G C 0.000 174.807 174.900 -0.155 0.000 0.946 1 G CA 0.000 45.040 45.100 -0.099 0.000 0.502 2 I N 0.023 120.420 120.570 -0.288 0.000 3.059 2 I HA -0.085 3.973 4.170 -0.186 0.000 0.270 2 I C -0.485 175.560 176.117 -0.121 0.000 1.238 2 I CA 1.356 62.505 61.300 -0.252 0.000 1.478 2 I CB 0.306 38.079 38.000 -0.378 0.000 1.097 2 I HN -0.179 7.833 8.210 -0.331 0.000 0.455 3 V N -0.803 119.049 119.914 -0.103 0.000 3.416 3 V HA -0.114 3.973 4.120 -0.055 0.000 0.334 3 V C -0.503 175.567 176.094 -0.039 0.000 1.271 3 V CA 0.476 62.740 62.300 -0.061 0.000 1.274 3 V CB -2.033 29.756 31.823 -0.056 0.000 1.153 3 V HN -0.309 7.764 8.190 -0.121 0.044 0.433 4 E N -0.746 119.434 120.200 -0.033 0.000 2.321 4 E HA -0.031 4.311 4.350 -0.012 0.000 0.256 4 E C 0.201 176.800 176.600 -0.001 0.000 1.101 4 E CA 0.962 57.353 56.400 -0.015 0.000 1.790 4 E CB 0.836 30.529 29.700 -0.013 0.000 3.331 4 E HN -0.421 7.799 8.360 -0.042 0.115 1.027 5 Q N -0.067 119.737 119.800 0.006 0.000 2.226 5 Q HA -0.237 4.120 4.340 0.030 0.000 0.204 5 Q C -0.193 175.828 176.000 0.036 0.000 0.975 5 Q CA 2.850 58.673 55.803 0.033 0.000 0.866 5 Q CB 0.201 28.980 28.738 0.068 0.000 0.915 5 Q HN -0.232 8.035 8.270 -0.005 0.000 0.440 6 c N -5.141 113.473 118.600 0.023 0.000 3.364 6 c HA 0.359 5.161 4.570 0.030 -0.214 0.340 6 c C 0.811 174.904 174.090 0.005 0.000 1.336 6 c CA -0.736 55.607 56.329 0.024 0.000 1.778 6 c CB -0.066 42.467 42.510 0.038 0.000 2.398 6 c HN -0.412 7.791 8.230 0.004 0.030 0.667 7 C N 0.089 119.386 119.300 -0.005 0.000 2.539 7 C HA -0.043 4.411 4.460 -0.009 0.000 0.268 7 C C 1.020 176.007 174.990 -0.004 0.000 1.395 7 C CA 2.127 61.140 59.018 -0.009 0.000 1.757 7 C CB -1.133 26.597 27.740 -0.017 0.000 1.851 7 C HN 0.382 8.580 8.230 -0.009 0.027 0.545 8 T N -1.943 112.611 114.554 -0.000 0.000 3.044 8 T HA 0.100 4.450 4.350 -0.001 0.000 0.260 8 T C -1.103 173.600 174.700 0.004 0.000 1.019 8 T CA -0.135 61.966 62.100 0.001 0.000 0.921 8 T CB 0.289 69.158 68.868 0.002 0.000 1.053 8 T HN -0.315 7.876 8.240 0.002 0.050 0.533 9 S N -0.184 115.520 115.700 0.006 0.000 2.586 9 S HA 0.017 4.490 4.470 0.004 0.000 0.296 9 S C -1.156 173.448 174.600 0.008 0.000 1.120 9 S CA -0.672 57.532 58.200 0.007 0.000 0.927 9 S CB 1.782 64.988 63.200 0.010 0.000 1.114 9 S HN -0.905 7.232 8.310 0.006 0.178 0.453 10 I N 2.735 123.306 120.570 0.003 0.000 3.058 10 I HA -0.257 3.913 4.170 0.000 0.000 0.299 10 I C 0.396 176.515 176.117 0.002 0.000 1.238 10 I CA 2.191 63.490 61.300 -0.000 0.000 1.423 10 I CB 0.330 38.326 38.000 -0.007 0.000 1.330 10 I HN 0.150 8.360 8.210 0.001 0.000 0.589 11 c N 4.975 123.575 118.600 -0.001 0.000 3.017 11 c HA 0.227 4.801 4.570 0.005 0.000 0.380 11 c C -0.634 173.431 174.090 -0.042 0.000 1.583 11 c CA -1.494 54.835 56.329 -0.000 0.000 1.616 11 c CB 2.908 45.439 42.510 0.034 0.000 2.145 11 c HN 0.121 8.349 8.230 -0.004 0.000 0.466 12 S N -0.717 114.942 115.700 -0.068 0.000 2.718 12 S HA 0.331 4.682 4.470 -0.199 0.000 0.300 12 S C -0.031 174.417 174.600 -0.254 0.000 1.117 12 S CA -0.923 57.160 58.200 -0.195 0.000 1.002 12 S CB 0.996 64.065 63.200 -0.217 0.000 1.092 12 S HN 0.174 8.667 8.310 -0.033 -0.203 0.542 13 L N 2.118 123.072 121.223 -0.449 0.000 2.141 13 L HA -0.234 4.009 4.340 -0.163 0.000 0.209 13 L C 0.617 177.358 176.870 -0.215 0.000 1.094 13 L CA 2.706 57.355 54.840 -0.319 0.000 0.763 13 L CB -0.022 41.835 42.059 -0.337 0.000 0.908 13 L HN 0.432 8.302 8.230 -0.600 0.000 0.437 14 Y N -2.861 117.425 120.300 -0.024 0.000 2.163 14 Y HA -0.203 4.322 4.550 -0.043 0.000 0.288 14 Y C 3.003 178.855 175.900 -0.080 0.000 1.136 14 Y CA 1.570 59.643 58.100 -0.044 0.000 1.147 14 Y CB -1.585 36.852 38.460 -0.038 0.000 0.987 14 Y HN -0.153 7.425 8.280 -1.134 0.021 0.509 15 Q N -1.688 118.135 119.800 0.039 0.000 2.119 15 Q HA -0.237 4.036 4.340 -0.111 0.000 0.201 15 Q C 2.810 178.703 176.000 -0.179 0.000 0.972 15 Q CA 3.053 58.812 55.803 -0.074 0.000 0.847 15 Q CB -0.554 28.174 28.738 -0.017 0.000 0.903 15 Q HN 0.073 8.358 8.270 0.025 0.000 0.433 16 L N -1.935 119.262 121.223 -0.045 0.000 2.291 16 L HA -0.233 4.255 4.340 0.245 0.000 0.214 16 L C 2.123 178.996 176.870 0.005 0.000 1.120 16 L CA 2.394 57.272 54.840 0.062 0.000 0.799 16 L CB -0.264 41.839 42.059 0.074 0.000 0.925 16 L HN -0.286 7.923 8.230 -0.036 0.000 0.446 17 E N -0.171 120.006 120.200 -0.038 0.000 2.285 17 E HA -0.224 4.136 4.350 0.016 0.000 0.194 17 E C 2.000 178.552 176.600 -0.080 0.000 0.997 17 E CA 2.473 58.864 56.400 -0.015 0.000 0.845 17 E CB -0.266 29.452 29.700 0.030 0.000 0.782 17 E HN -0.182 7.997 8.360 -0.033 0.160 0.491 18 N N 0.139 118.701 118.700 -0.230 0.000 2.459 18 N HA -0.181 4.466 4.740 -0.155 0.000 0.181 18 N C 0.842 176.186 175.510 -0.277 0.000 1.046 18 N CA 2.174 55.046 53.050 -0.296 0.000 0.904 18 N CB -0.142 38.080 38.487 -0.443 0.000 0.964 18 N HN -0.431 7.629 8.380 -0.280 0.152 0.444 19 Y N -3.760 116.550 120.300 0.018 0.000 2.466 19 Y HA 0.022 4.578 4.550 0.011 0.000 0.272 19 Y C 0.240 176.147 175.900 0.010 0.000 1.169 19 Y CA -0.972 57.135 58.100 0.012 0.000 1.285 19 Y CB -1.030 37.435 38.460 0.008 0.000 1.078 19 Y HN -0.740 7.215 8.280 -0.285 0.154 0.523 20 C N 0.928 120.293 119.300 0.108 0.000 2.700 20 C HA -0.062 4.447 4.460 0.083 0.000 0.397 20 C C 0.805 175.832 174.990 0.061 0.000 1.301 20 C CA 0.451 59.513 59.018 0.073 0.000 2.219 20 C CB 0.424 28.189 27.740 0.042 0.000 2.699 20 C HN -0.393 7.670 8.230 0.047 0.195 0.669 21 N N 0.000 118.729 118.700 0.048 0.000 1.763 21 N HA 0.000 4.766 4.740 0.043 0.000 0.220 21 N CA 0.000 53.072 53.050 0.037 0.000 0.885 21 N CB 0.000 38.504 38.487 0.029 0.000 1.341 21 N HN 0.000 8.407 8.380 0.045 0.000 0.667