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 2k9r_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 3.914 3.960 -0.076 0.000 0.244 1 G C 0.000 174.827 174.900 -0.122 0.000 0.946 1 G CA 0.000 45.046 45.100 -0.089 0.000 0.502 2 I N 0.885 121.354 120.570 -0.168 0.000 2.270 2 I HA -0.013 4.002 4.170 -0.258 0.000 0.239 2 I C 1.951 178.046 176.117 -0.036 0.000 1.080 2 I CA 1.149 62.331 61.300 -0.196 0.000 1.383 2 I CB 0.421 38.246 38.000 -0.292 0.000 1.097 2 I HN -0.111 8.006 8.210 -0.155 0.000 0.420 3 V N -2.432 117.464 119.914 -0.030 0.000 2.428 3 V HA -0.454 3.675 4.120 0.015 0.000 0.255 3 V C 1.192 177.290 176.094 0.007 0.000 1.080 3 V CA 3.177 65.476 62.300 -0.001 0.000 1.083 3 V CB -1.090 30.727 31.823 -0.010 0.000 0.665 3 V HN -0.190 7.969 8.190 -0.053 0.000 0.461 4 E N -0.437 119.761 120.200 -0.003 0.000 2.113 4 E HA -0.353 3.999 4.350 0.003 0.000 0.210 4 E C 2.111 178.724 176.600 0.022 0.000 1.040 4 E CA 3.463 59.867 56.400 0.006 0.000 0.847 4 E CB -0.476 29.224 29.700 0.001 0.000 0.755 4 E HN 0.405 8.729 8.360 -0.019 0.024 0.459 5 Q N -3.959 115.866 119.800 0.040 0.000 2.378 5 Q HA 0.039 4.458 4.340 0.035 -0.058 0.229 5 Q C 1.244 177.273 176.000 0.047 0.000 0.882 5 Q CA 1.309 57.141 55.803 0.048 0.000 0.936 5 Q CB 1.801 30.581 28.738 0.070 0.000 1.092 5 Q HN -0.266 8.039 8.270 0.047 -0.006 0.535 6 c N -0.696 117.944 118.600 0.067 0.000 2.396 6 c HA 0.173 4.762 4.570 0.031 0.000 0.334 6 c C -0.072 174.036 174.090 0.031 0.000 1.313 6 c CA 1.604 57.967 56.329 0.057 0.000 1.719 6 c CB -0.898 41.686 42.510 0.123 0.000 1.893 6 c HN 0.250 8.361 8.230 0.075 0.164 0.589 7 C N -1.294 118.019 119.300 0.022 0.000 4.905 7 C HA -0.030 4.436 4.460 0.010 0.000 0.494 7 C C 0.175 175.171 174.990 0.010 0.000 1.056 7 C CA 1.397 60.423 59.018 0.012 0.000 2.487 7 C CB 0.261 28.006 27.740 0.009 0.000 3.224 7 C HN 0.334 8.461 8.230 0.024 0.118 0.410 8 T N 1.114 115.675 114.554 0.012 0.000 3.037 8 T HA 0.074 4.429 4.350 0.008 0.000 0.252 8 T C -0.216 174.492 174.700 0.013 0.000 1.073 8 T CA 2.554 64.660 62.100 0.010 0.000 1.091 8 T CB 0.600 69.474 68.868 0.010 0.000 0.935 8 T HN -0.105 8.048 8.240 0.015 0.096 0.488 9 S N -0.692 115.018 115.700 0.016 0.000 3.831 9 S HA 0.171 4.651 4.470 0.016 0.000 0.222 9 S C -1.662 172.945 174.600 0.013 0.000 1.036 9 S CA -1.214 56.997 58.200 0.018 0.000 1.519 9 S CB 1.372 64.587 63.200 0.025 0.000 1.039 9 S HN -0.727 7.498 8.310 0.019 0.097 0.690 10 I N 0.890 121.466 120.570 0.011 0.000 2.436 10 I HA 0.074 4.242 4.170 -0.003 0.000 0.289 10 I C -1.405 174.693 176.117 -0.031 0.000 1.010 10 I CA -2.418 58.881 61.300 -0.003 0.000 1.098 10 I CB 0.906 38.909 38.000 0.006 0.000 1.266 10 I HN 0.122 8.342 8.210 0.017 0.000 0.434 11 c N 8.516 127.087 118.600 -0.048 0.000 2.285 11 c HA 0.120 4.610 4.570 -0.133 0.000 0.335 11 c C -0.332 173.650 174.090 -0.180 0.000 1.267 11 c CA -0.539 55.725 56.329 -0.108 0.000 1.762 11 c CB -1.452 41.025 42.510 -0.056 0.000 2.365 11 c HN 0.378 8.589 8.230 -0.031 0.000 0.527 12 S N 7.300 122.785 115.700 -0.358 0.000 2.690 12 S HA 0.234 4.588 4.470 -0.192 0.000 0.291 12 S C 0.633 174.957 174.600 -0.460 0.000 1.138 12 S CA -1.331 56.628 58.200 -0.402 0.000 1.013 12 S CB 1.709 64.542 63.200 -0.611 0.000 1.053 12 S HN 0.272 8.300 8.310 -0.470 0.000 0.539 13 L N 2.387 123.463 121.223 -0.245 0.000 2.083 13 L HA -0.184 4.051 4.340 -0.174 0.000 0.209 13 L C 1.378 178.126 176.870 -0.203 0.000 1.083 13 L CA 2.954 57.693 54.840 -0.169 0.000 0.752 13 L CB -0.720 41.311 42.059 -0.046 0.000 0.899 13 L HN 0.706 8.861 8.230 -0.125 0.000 0.433 14 Y N -2.678 117.559 120.300 -0.104 0.000 2.314 14 Y HA -0.224 4.271 4.550 -0.091 0.000 0.293 14 Y C 1.761 177.552 175.900 -0.181 0.000 1.129 14 Y CA 2.231 60.265 58.100 -0.109 0.000 1.201 14 Y CB -1.735 36.680 38.460 -0.076 0.000 0.999 14 Y HN -0.274 7.950 8.280 -0.073 0.012 0.541 15 Q N 0.428 119.473 119.800 -1.258 0.000 2.084 15 Q HA -0.255 3.767 4.340 -0.531 0.000 0.202 15 Q C 2.100 177.460 176.000 -1.067 0.000 0.978 15 Q CA 3.275 58.504 55.803 -0.957 0.000 0.844 15 Q CB -0.870 27.272 28.738 -0.993 0.000 0.898 15 Q HN 0.135 7.143 8.270 -1.932 0.103 0.426 16 L N -2.747 117.941 121.223 -0.892 0.000 2.179 16 L HA -0.160 3.299 4.340 -1.470 0.000 0.208 16 L C 1.651 178.352 176.870 -0.283 0.000 1.096 16 L CA 3.173 57.574 54.840 -0.732 0.000 0.779 16 L CB -0.604 41.276 42.059 -0.298 0.000 0.922 16 L HN -0.622 7.191 8.230 -0.695 0.000 0.443 17 E N -0.571 119.506 120.200 -0.205 0.000 2.160 17 E HA -0.453 3.880 4.350 -0.028 0.000 0.195 17 E C 2.418 179.009 176.600 -0.016 0.000 0.991 17 E CA 3.329 59.694 56.400 -0.057 0.000 0.810 17 E CB -0.642 29.051 29.700 -0.011 0.000 0.742 17 E HN -0.318 7.773 8.360 -0.259 0.114 0.466 18 N N -3.018 115.650 118.700 -0.053 0.000 2.354 18 N HA -0.191 4.718 4.740 0.066 -0.129 0.179 18 N C 1.717 177.341 175.510 0.190 0.000 1.021 18 N CA 2.246 55.328 53.050 0.053 0.000 0.887 18 N CB 0.231 38.751 38.487 0.055 0.000 0.974 18 N HN -0.640 7.509 8.380 -0.173 0.128 0.437 19 Y N -2.915 117.382 120.300 -0.005 0.000 2.483 19 Y HA -0.152 4.394 4.550 -0.007 0.000 0.291 19 Y C 0.909 176.806 175.900 -0.004 0.000 1.143 19 Y CA 1.277 59.371 58.100 -0.010 0.000 1.289 19 Y CB -0.400 38.045 38.460 -0.024 0.000 0.983 19 Y HN -0.525 7.536 8.280 -0.071 0.176 0.556 20 C N -3.453 115.942 119.300 0.159 0.000 3.785 20 C HA 0.252 4.760 4.460 0.080 0.000 0.312 20 C C -0.889 174.138 174.990 0.062 0.000 1.566 20 C CA 0.042 59.113 59.018 0.088 0.000 1.837 20 C CB 0.962 28.742 27.740 0.068 0.000 2.826 20 C HN -0.264 7.875 8.230 0.132 0.170 0.667 21 N N 0.000 118.739 118.700 0.066 0.000 1.763 21 N HA 0.000 4.765 4.740 0.041 0.000 0.220 21 N CA 0.000 53.078 53.050 0.047 0.000 0.885 21 N CB 0.000 38.508 38.487 0.035 0.000 1.341 21 N HN 0.000 8.289 8.380 0.085 0.143 0.667