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 1ai0_1_G 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 3.996 3.960 0.059 0.000 0.244 1 G C 0.000 174.864 174.900 -0.060 0.000 0.946 1 G CA 0.000 45.104 45.100 0.006 0.000 0.502 2 I N -0.482 119.967 120.570 -0.201 0.000 2.584 2 I HA -0.069 3.992 4.170 -0.182 0.000 0.255 2 I C 0.680 176.735 176.117 -0.102 0.000 1.145 2 I CA 0.879 62.046 61.300 -0.221 0.000 1.462 2 I CB 0.414 38.199 38.000 -0.358 0.000 1.102 2 I HN -0.242 7.832 8.210 -0.227 0.000 0.433 3 V N -0.116 119.749 119.914 -0.082 0.000 2.515 3 V HA -0.202 3.889 4.120 -0.048 0.000 0.250 3 V C 1.113 177.192 176.094 -0.025 0.000 1.058 3 V CA 2.201 64.472 62.300 -0.047 0.000 1.064 3 V CB -0.679 31.119 31.823 -0.040 0.000 0.675 3 V HN -0.271 7.863 8.190 -0.093 0.000 0.461 4 E N -1.159 119.031 120.200 -0.017 0.000 2.663 4 E HA 0.175 4.525 4.350 -0.001 0.000 0.240 4 E C -1.007 175.601 176.600 0.013 0.000 1.227 4 E CA -0.172 56.228 56.400 0.000 0.000 1.528 4 E CB -0.867 28.836 29.700 0.006 0.000 1.472 4 E HN -0.168 8.158 8.360 -0.023 0.020 0.433 5 Q N -2.197 117.609 119.800 0.011 0.000 1.654 5 Q HA 0.029 4.387 4.340 0.031 0.000 0.164 5 Q C -1.024 174.991 176.000 0.025 0.000 0.649 5 Q CA 1.168 56.989 55.803 0.030 0.000 0.708 5 Q CB 1.002 29.776 28.738 0.060 0.000 1.177 5 Q HN -0.491 7.713 8.270 -0.001 0.066 0.367 6 c N -1.529 117.075 118.600 0.008 0.000 2.535 6 c HA 0.373 5.271 4.570 0.017 -0.318 0.310 6 c C 1.456 175.544 174.090 -0.003 0.000 1.344 6 c CA 0.702 57.033 56.329 0.005 0.000 1.831 6 c CB 0.477 42.981 42.510 -0.010 0.000 2.284 6 c HN -0.175 8.051 8.230 -0.007 0.000 0.523 7 C N -0.386 118.909 119.300 -0.009 0.000 2.435 7 C HA -0.266 4.188 4.460 -0.010 0.000 0.279 7 C C 1.231 176.219 174.990 -0.002 0.000 1.321 7 C CA 3.762 62.775 59.018 -0.009 0.000 1.752 7 C CB -0.901 26.831 27.740 -0.013 0.000 1.959 7 C HN 0.048 8.269 8.230 -0.014 0.000 0.500 8 T N -4.106 110.449 114.554 0.002 0.000 3.067 8 T HA -0.136 4.216 4.350 0.003 0.000 0.257 8 T C -1.059 173.645 174.700 0.008 0.000 1.105 8 T CA 0.874 62.977 62.100 0.005 0.000 1.104 8 T CB 0.221 69.094 68.868 0.007 0.000 0.925 8 T HN 0.086 8.308 8.240 0.002 0.019 0.498 9 S N -0.822 114.884 115.700 0.010 0.000 2.584 9 S HA 0.045 4.522 4.470 0.011 0.000 0.282 9 S C -1.140 173.470 174.600 0.017 0.000 1.138 9 S CA -1.060 57.148 58.200 0.014 0.000 0.987 9 S CB 2.313 65.524 63.200 0.018 0.000 1.137 9 S HN -0.914 7.239 8.310 0.009 0.162 0.457 10 I N 3.193 123.771 120.570 0.014 0.000 3.136 10 I HA -0.325 3.851 4.170 0.011 0.000 0.298 10 I C 0.161 176.294 176.117 0.026 0.000 1.232 10 I CA 1.441 62.749 61.300 0.015 0.000 1.379 10 I CB -0.481 37.526 38.000 0.011 0.000 1.411 10 I HN 0.078 8.294 8.210 0.011 0.000 0.532 11 c N 7.699 126.319 118.600 0.034 0.000 2.703 11 c HA -0.110 4.494 4.570 0.058 0.000 0.411 11 c C 0.753 174.875 174.090 0.053 0.000 1.290 11 c CA -0.382 55.980 56.329 0.056 0.000 2.054 11 c CB -1.137 41.423 42.510 0.082 0.000 2.732 11 c HN 0.105 8.351 8.230 0.027 0.000 0.650 12 S N 0.961 116.703 115.700 0.070 0.000 2.606 12 S HA -0.041 4.458 4.470 0.048 0.000 0.257 12 S C 1.720 176.339 174.600 0.031 0.000 1.327 12 S CA -0.563 57.678 58.200 0.069 0.000 0.984 12 S CB 0.989 64.270 63.200 0.135 0.000 0.941 12 S HN 0.042 8.568 8.310 0.081 -0.167 0.576 13 L N 0.591 121.779 121.223 -0.058 0.000 2.109 13 L HA -0.164 4.121 4.340 -0.091 0.000 0.207 13 L C 1.340 178.098 176.870 -0.186 0.000 1.086 13 L CA 2.378 57.115 54.840 -0.172 0.000 0.760 13 L CB -0.496 41.363 42.059 -0.333 0.000 0.910 13 L HN 0.546 8.741 8.230 -0.060 0.000 0.437 14 Y N -2.079 118.230 120.300 0.015 0.000 2.181 14 Y HA -0.268 4.282 4.550 -0.001 0.000 0.288 14 Y C 2.976 178.873 175.900 -0.004 0.000 1.146 14 Y CA 3.688 61.789 58.100 0.002 0.000 1.164 14 Y CB -1.439 37.018 38.460 -0.005 0.000 0.982 14 Y HN -0.547 7.654 8.280 -0.132 0.000 0.515 15 Q N -1.829 118.070 119.800 0.165 0.000 2.124 15 Q HA -0.261 4.102 4.340 0.038 0.000 0.202 15 Q C 2.685 178.750 176.000 0.109 0.000 0.977 15 Q CA 3.225 59.085 55.803 0.094 0.000 0.850 15 Q CB -0.592 28.215 28.738 0.115 0.000 0.901 15 Q HN 0.166 8.551 8.270 0.192 0.000 0.429 16 L N -3.533 117.778 121.223 0.147 0.000 2.395 16 L HA -0.155 4.474 4.340 0.483 0.000 0.218 16 L C 1.996 178.958 176.870 0.153 0.000 1.130 16 L CA 1.810 56.788 54.840 0.230 0.000 0.826 16 L CB -0.094 42.038 42.059 0.121 0.000 0.941 16 L HN -0.483 7.802 8.230 0.103 0.007 0.451 17 E N -0.905 119.332 120.200 0.062 0.000 2.358 17 E HA -0.176 4.196 4.350 0.037 0.000 0.195 17 E C 0.985 177.591 176.600 0.010 0.000 1.010 17 E CA 2.346 58.766 56.400 0.033 0.000 0.856 17 E CB -0.148 29.561 29.700 0.016 0.000 0.795 17 E HN -0.426 7.782 8.360 0.054 0.184 0.504 18 N N -1.557 117.105 118.700 -0.064 0.000 2.370 18 N HA -0.116 4.568 4.740 -0.094 0.000 0.198 18 N C 0.035 175.372 175.510 -0.287 0.000 1.156 18 N CA 0.127 53.071 53.050 -0.177 0.000 0.839 18 N CB -0.721 37.611 38.487 -0.258 0.000 0.989 18 N HN -0.597 7.604 8.380 -0.059 0.143 0.468 19 Y N -2.385 117.924 120.300 0.015 0.000 2.442 19 Y HA 0.048 4.604 4.550 0.010 0.000 0.250 19 Y C -0.069 175.834 175.900 0.006 0.000 1.113 19 Y CA 0.564 58.670 58.100 0.009 0.000 1.273 19 Y CB 0.552 39.016 38.460 0.007 0.000 1.138 19 Y HN -0.846 7.377 8.280 0.076 0.102 0.522 20 C N 1.081 120.460 119.300 0.131 0.000 2.534 20 C HA 0.073 4.585 4.460 0.087 0.000 0.385 20 C C 0.095 175.117 174.990 0.053 0.000 1.264 20 C CA -0.251 58.815 59.018 0.081 0.000 2.342 20 C CB 0.007 27.779 27.740 0.053 0.000 2.564 20 C HN -0.457 7.833 8.230 0.100 0.000 0.603 21 N N 0.000 118.726 118.700 0.043 0.000 1.763 21 N HA 0.000 4.759 4.740 0.032 0.000 0.220 21 N CA 0.000 53.068 53.050 0.030 0.000 0.885 21 N CB 0.000 38.502 38.487 0.025 0.000 1.341 21 N HN 0.000 8.405 8.380 0.042 0.000 0.667