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_E 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 4.002 3.960 0.071 0.000 0.244 1 G C 0.000 174.875 174.900 -0.042 0.000 0.946 1 G CA 0.000 45.113 45.100 0.021 0.000 0.502 2 I N -0.356 120.099 120.570 -0.192 0.000 2.852 2 I HA -0.043 4.031 4.170 -0.160 0.000 0.264 2 I C 0.621 176.680 176.117 -0.097 0.000 1.179 2 I CA 0.753 61.925 61.300 -0.213 0.000 1.480 2 I CB 0.483 38.263 38.000 -0.367 0.000 1.111 2 I HN -0.223 7.854 8.210 -0.221 0.000 0.441 3 V N 0.323 120.191 119.914 -0.078 0.000 2.667 3 V HA -0.193 3.900 4.120 -0.046 0.000 0.252 3 V C 0.849 176.929 176.094 -0.022 0.000 1.065 3 V CA 2.500 64.773 62.300 -0.045 0.000 1.083 3 V CB -0.653 31.147 31.823 -0.039 0.000 0.692 3 V HN -0.341 7.795 8.190 -0.089 0.000 0.468 4 E N -1.069 119.124 120.200 -0.013 0.000 2.663 4 E HA 0.181 4.532 4.350 0.002 0.000 0.240 4 E C -0.928 175.683 176.600 0.018 0.000 1.227 4 E CA -0.085 56.318 56.400 0.004 0.000 1.528 4 E CB -0.678 29.027 29.700 0.009 0.000 1.472 4 E HN -0.175 8.151 8.360 -0.018 0.023 0.433 5 Q N -2.118 117.692 119.800 0.016 0.000 1.654 5 Q HA 0.032 4.393 4.340 0.035 0.000 0.164 5 Q C -1.006 175.011 176.000 0.030 0.000 0.649 5 Q CA 1.370 57.194 55.803 0.035 0.000 0.708 5 Q CB 0.790 29.569 28.738 0.068 0.000 1.177 5 Q HN -0.367 7.842 8.270 0.004 0.063 0.367 6 c N -1.376 117.232 118.600 0.013 0.000 2.609 6 c HA 0.377 5.265 4.570 0.021 -0.305 0.305 6 c C 1.488 175.578 174.090 -0.000 0.000 1.319 6 c CA 0.816 57.150 56.329 0.009 0.000 1.793 6 c CB 0.298 42.805 42.510 -0.006 0.000 2.260 6 c HN -0.199 8.031 8.230 -0.001 0.000 0.535 7 C N 0.459 119.755 119.300 -0.007 0.000 2.450 7 C HA -0.270 4.185 4.460 -0.009 0.000 0.279 7 C C 0.676 175.665 174.990 -0.001 0.000 1.335 7 C CA 3.542 62.555 59.018 -0.007 0.000 1.749 7 C CB -0.815 26.918 27.740 -0.011 0.000 1.963 7 C HN 0.003 8.227 8.230 -0.010 0.000 0.501 8 T N -2.623 111.933 114.554 0.003 0.000 3.067 8 T HA -0.119 4.233 4.350 0.004 0.000 0.257 8 T C -1.045 173.661 174.700 0.009 0.000 1.105 8 T CA 1.039 63.142 62.100 0.006 0.000 1.104 8 T CB 0.211 69.084 68.868 0.008 0.000 0.925 8 T HN -0.016 8.212 8.240 0.004 0.015 0.498 9 S N -0.379 115.328 115.700 0.012 0.000 2.584 9 S HA -0.007 4.470 4.470 0.012 0.000 0.282 9 S C -1.021 173.589 174.600 0.018 0.000 1.138 9 S CA -0.607 57.602 58.200 0.015 0.000 0.987 9 S CB 1.948 65.159 63.200 0.019 0.000 1.137 9 S HN -0.808 7.348 8.310 0.011 0.161 0.457 10 I N 3.470 124.049 120.570 0.015 0.000 3.136 10 I HA -0.363 3.814 4.170 0.012 0.000 0.298 10 I C 0.241 176.374 176.117 0.027 0.000 1.232 10 I CA 1.550 62.859 61.300 0.015 0.000 1.379 10 I CB -0.548 37.458 38.000 0.011 0.000 1.411 10 I HN 0.222 8.439 8.210 0.012 0.000 0.532 11 c N 7.600 126.222 118.600 0.035 0.000 2.741 11 c HA -0.117 4.488 4.570 0.059 0.000 0.403 11 c C 0.777 174.899 174.090 0.053 0.000 1.282 11 c CA -0.162 56.201 56.329 0.057 0.000 2.053 11 c CB -0.967 41.593 42.510 0.085 0.000 2.731 11 c HN 0.116 8.364 8.230 0.029 0.000 0.680 12 S N 0.747 116.489 115.700 0.070 0.000 2.608 12 S HA -0.035 4.464 4.470 0.048 0.000 0.261 12 S C 1.754 176.373 174.600 0.032 0.000 1.314 12 S CA -0.527 57.714 58.200 0.069 0.000 0.992 12 S CB 1.051 64.333 63.200 0.137 0.000 0.935 12 S HN 0.004 8.539 8.310 0.082 -0.176 0.564 13 L N 0.918 122.106 121.223 -0.058 0.000 2.093 13 L HA -0.179 4.109 4.340 -0.087 0.000 0.208 13 L C 1.382 178.147 176.870 -0.176 0.000 1.085 13 L CA 2.413 57.153 54.840 -0.167 0.000 0.755 13 L CB -0.546 41.319 42.059 -0.323 0.000 0.904 13 L HN 0.520 8.712 8.230 -0.063 0.000 0.435 14 Y N -1.942 118.366 120.300 0.015 0.000 2.145 14 Y HA -0.259 4.291 4.550 0.000 0.000 0.286 14 Y C 2.985 178.883 175.900 -0.003 0.000 1.145 14 Y CA 3.627 61.728 58.100 0.002 0.000 1.148 14 Y CB -1.431 37.026 38.460 -0.004 0.000 0.981 14 Y HN -0.817 7.388 8.280 -0.126 0.000 0.507 15 Q N -1.862 118.040 119.800 0.170 0.000 2.124 15 Q HA -0.269 4.094 4.340 0.039 0.000 0.202 15 Q C 2.726 178.790 176.000 0.107 0.000 0.977 15 Q CA 3.245 59.104 55.803 0.093 0.000 0.850 15 Q CB -0.603 28.201 28.738 0.111 0.000 0.901 15 Q HN 0.155 8.545 8.270 0.200 0.000 0.429 16 L N -2.605 118.705 121.223 0.145 0.000 2.395 16 L HA -0.170 4.446 4.340 0.459 0.000 0.218 16 L C 2.209 179.171 176.870 0.155 0.000 1.130 16 L CA 1.925 56.900 54.840 0.224 0.000 0.826 16 L CB -0.160 41.971 42.059 0.119 0.000 0.941 16 L HN -0.354 7.932 8.230 0.104 0.007 0.451 17 E N -0.685 119.556 120.200 0.068 0.000 2.358 17 E HA -0.198 4.176 4.350 0.041 0.000 0.195 17 E C 1.077 177.689 176.600 0.020 0.000 1.010 17 E CA 2.388 58.812 56.400 0.039 0.000 0.856 17 E CB -0.078 29.635 29.700 0.022 0.000 0.795 17 E HN -0.119 8.102 8.360 0.059 0.174 0.504 18 N N -1.632 117.041 118.700 -0.045 0.000 2.370 18 N HA -0.102 4.591 4.740 -0.078 0.000 0.198 18 N C 0.030 175.388 175.510 -0.254 0.000 1.156 18 N CA 0.028 52.987 53.050 -0.152 0.000 0.839 18 N CB -0.721 37.631 38.487 -0.226 0.000 0.989 18 N HN -0.611 7.597 8.380 -0.040 0.148 0.468 19 Y N -2.262 118.048 120.300 0.016 0.000 2.442 19 Y HA 0.048 4.605 4.550 0.011 0.000 0.250 19 Y C -0.034 175.870 175.900 0.007 0.000 1.113 19 Y CA 0.679 58.785 58.100 0.010 0.000 1.273 19 Y CB 0.594 39.059 38.460 0.008 0.000 1.138 19 Y HN -0.834 7.407 8.280 0.097 0.098 0.522 20 C N 1.169 120.551 119.300 0.138 0.000 2.534 20 C HA 0.064 4.577 4.460 0.088 0.000 0.385 20 C C 0.151 175.174 174.990 0.056 0.000 1.264 20 C CA -0.242 58.826 59.018 0.083 0.000 2.342 20 C CB -0.048 27.726 27.740 0.056 0.000 2.564 20 C HN -0.383 7.914 8.230 0.110 0.000 0.603 21 N N 0.000 118.726 118.700 0.044 0.000 1.763 21 N HA 0.000 4.760 4.740 0.033 0.000 0.220 21 N CA 0.000 53.069 53.050 0.031 0.000 0.885 21 N CB 0.000 38.502 38.487 0.025 0.000 1.341 21 N HN 0.000 8.406 8.380 0.043 0.000 0.667