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_K 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 3.875 3.960 -0.141 0.000 0.244 1 G C 0.000 174.807 174.900 -0.155 0.000 0.946 1 G CA 0.000 45.043 45.100 -0.095 0.000 0.502 2 I N -0.026 120.367 120.570 -0.295 0.000 3.059 2 I HA -0.086 3.970 4.170 -0.190 0.000 0.270 2 I C -0.452 175.590 176.117 -0.124 0.000 1.238 2 I CA 1.426 62.570 61.300 -0.259 0.000 1.478 2 I CB 0.295 38.062 38.000 -0.390 0.000 1.097 2 I HN -0.152 7.853 8.210 -0.341 0.000 0.455 3 V N -0.077 119.773 119.914 -0.105 0.000 3.416 3 V HA -0.069 4.016 4.120 -0.057 0.000 0.334 3 V C -0.581 175.488 176.094 -0.040 0.000 1.271 3 V CA 0.769 63.032 62.300 -0.063 0.000 1.274 3 V CB -1.524 30.265 31.823 -0.058 0.000 1.153 3 V HN -0.268 7.805 8.190 -0.124 0.043 0.433 4 E N -0.817 119.363 120.200 -0.034 0.000 2.186 4 E HA -0.016 4.326 4.350 -0.013 0.000 0.244 4 E C 0.257 176.856 176.600 -0.002 0.000 1.089 4 E CA 0.980 57.371 56.400 -0.015 0.000 1.667 4 E CB 0.945 30.637 29.700 -0.013 0.000 3.574 4 E HN -0.460 7.758 8.360 -0.044 0.115 1.014 5 Q N 0.240 120.044 119.800 0.006 0.000 2.224 5 Q HA -0.191 4.167 4.340 0.030 0.000 0.203 5 Q C 0.374 176.395 176.000 0.036 0.000 0.970 5 Q CA 3.091 58.914 55.803 0.033 0.000 0.865 5 Q CB 0.294 29.074 28.738 0.070 0.000 0.922 5 Q HN -0.183 8.083 8.270 -0.006 0.000 0.445 6 c N -4.537 114.076 118.600 0.022 0.000 3.403 6 c HA 0.380 5.169 4.570 0.029 -0.201 0.317 6 c C 0.922 175.014 174.090 0.004 0.000 1.346 6 c CA -0.547 55.795 56.329 0.023 0.000 1.743 6 c CB -0.397 42.135 42.510 0.036 0.000 2.308 6 c HN -0.237 7.969 8.230 0.003 0.026 0.675 7 C N 0.154 119.450 119.300 -0.006 0.000 2.514 7 C HA -0.001 4.453 4.460 -0.010 0.000 0.271 7 C C 0.895 175.882 174.990 -0.005 0.000 1.399 7 C CA 1.669 60.681 59.018 -0.010 0.000 1.765 7 C CB -1.056 26.673 27.740 -0.018 0.000 1.893 7 C HN 0.245 8.435 8.230 -0.009 0.034 0.531 8 T N -1.172 113.381 114.554 -0.001 0.000 3.085 8 T HA 0.141 4.490 4.350 -0.001 0.000 0.264 8 T C -1.103 173.600 174.700 0.004 0.000 1.019 8 T CA -0.515 61.586 62.100 0.001 0.000 0.910 8 T CB 0.095 68.964 68.868 0.002 0.000 1.059 8 T HN -0.352 7.846 8.240 0.002 0.044 0.542 9 S N -0.238 115.465 115.700 0.005 0.000 2.639 9 S HA -0.017 4.455 4.470 0.003 0.000 0.319 9 S C -1.175 173.429 174.600 0.007 0.000 0.991 9 S CA -0.426 57.778 58.200 0.006 0.000 0.858 9 S CB 1.478 64.684 63.200 0.009 0.000 1.068 9 S HN -0.816 7.322 8.310 0.005 0.175 0.458 10 I N 2.711 123.283 120.570 0.002 0.000 3.003 10 I HA -0.247 3.922 4.170 -0.001 0.000 0.294 10 I C 0.464 176.581 176.117 0.001 0.000 1.237 10 I CA 2.169 63.468 61.300 -0.002 0.000 1.417 10 I CB 0.300 38.295 38.000 -0.009 0.000 1.340 10 I HN 0.147 8.357 8.210 0.000 0.000 0.594 11 c N 5.227 123.826 118.600 -0.001 0.000 3.017 11 c HA 0.240 4.812 4.570 0.004 0.000 0.380 11 c C -0.575 173.488 174.090 -0.045 0.000 1.583 11 c CA -1.495 54.833 56.329 -0.001 0.000 1.616 11 c CB 2.787 45.318 42.510 0.034 0.000 2.145 11 c HN 0.164 8.392 8.230 -0.004 0.000 0.466 12 S N -0.763 114.893 115.700 -0.074 0.000 2.718 12 S HA 0.342 4.691 4.470 -0.202 0.000 0.300 12 S C -0.058 174.390 174.600 -0.254 0.000 1.117 12 S CA -0.958 57.120 58.200 -0.204 0.000 1.002 12 S CB 1.088 64.138 63.200 -0.250 0.000 1.092 12 S HN 0.171 8.655 8.310 -0.038 -0.197 0.542 13 L N 2.001 122.959 121.223 -0.440 0.000 2.141 13 L HA -0.240 4.009 4.340 -0.152 0.000 0.209 13 L C 0.639 177.397 176.870 -0.187 0.000 1.094 13 L CA 2.736 57.396 54.840 -0.300 0.000 0.763 13 L CB -0.049 41.823 42.059 -0.312 0.000 0.908 13 L HN 0.441 8.315 8.230 -0.593 0.000 0.437 14 Y N -2.787 117.500 120.300 -0.023 0.000 2.145 14 Y HA -0.202 4.323 4.550 -0.042 0.000 0.286 14 Y C 3.030 178.882 175.900 -0.079 0.000 1.145 14 Y CA 1.501 59.575 58.100 -0.043 0.000 1.148 14 Y CB -1.614 36.824 38.460 -0.037 0.000 0.981 14 Y HN -0.129 7.455 8.280 -1.128 0.019 0.507 15 Q N -1.796 118.028 119.800 0.041 0.000 2.119 15 Q HA -0.233 4.041 4.340 -0.110 0.000 0.201 15 Q C 2.816 178.711 176.000 -0.175 0.000 0.972 15 Q CA 2.994 58.754 55.803 -0.073 0.000 0.847 15 Q CB -0.561 28.166 28.738 -0.017 0.000 0.903 15 Q HN 0.085 8.370 8.270 0.025 0.000 0.433 16 L N -1.494 119.705 121.223 -0.040 0.000 2.291 16 L HA -0.246 4.246 4.340 0.253 0.000 0.214 16 L C 2.135 179.010 176.870 0.008 0.000 1.120 16 L CA 2.514 57.395 54.840 0.067 0.000 0.799 16 L CB -0.225 41.880 42.059 0.077 0.000 0.925 16 L HN -0.315 7.886 8.230 -0.030 0.010 0.446 17 E N -0.242 119.939 120.200 -0.031 0.000 2.274 17 E HA -0.250 4.112 4.350 0.020 0.000 0.194 17 E C 2.076 178.629 176.600 -0.078 0.000 0.996 17 E CA 2.612 59.005 56.400 -0.012 0.000 0.840 17 E CB -0.282 29.438 29.700 0.033 0.000 0.772 17 E HN -0.123 8.076 8.360 -0.023 0.147 0.491 18 N N 0.008 118.572 118.700 -0.227 0.000 2.459 18 N HA -0.184 4.463 4.740 -0.155 0.000 0.181 18 N C 0.886 176.227 175.510 -0.280 0.000 1.046 18 N CA 2.175 55.047 53.050 -0.296 0.000 0.904 18 N CB -0.128 38.096 38.487 -0.439 0.000 0.964 18 N HN -0.457 7.607 8.380 -0.274 0.151 0.444 19 Y N -3.794 116.517 120.300 0.018 0.000 2.466 19 Y HA 0.023 4.580 4.550 0.011 0.000 0.272 19 Y C 0.221 176.127 175.900 0.011 0.000 1.169 19 Y CA -0.926 57.182 58.100 0.012 0.000 1.285 19 Y CB -1.041 37.424 38.460 0.009 0.000 1.078 19 Y HN -0.725 7.228 8.280 -0.283 0.157 0.523 20 C N 0.945 120.309 119.300 0.106 0.000 2.700 20 C HA -0.061 4.449 4.460 0.083 0.000 0.397 20 C C 0.791 175.817 174.990 0.060 0.000 1.301 20 C CA 0.467 59.528 59.018 0.073 0.000 2.219 20 C CB 0.434 28.199 27.740 0.041 0.000 2.699 20 C HN -0.376 7.682 8.230 0.045 0.199 0.669 21 N N 0.000 118.728 118.700 0.047 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