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 2r34_1_A DATA FIRST_RESID 0 DATA SEQUENCE RGIVEQcCTS IcSLYQLENY CN 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 0 R HA 0.000 nan 4.340 nan 0.000 0.208 0 R C 0.000 176.346 176.300 0.077 0.000 0.893 0 R CA 0.000 56.140 56.100 0.066 0.000 0.921 0 R CB 0.000 30.324 30.300 0.041 0.000 0.687 1 G N -0.333 108.539 108.800 0.120 0.000 2.352 1 G HA2 0.022 3.982 3.960 -0.001 0.000 0.283 1 G HA3 0.022 3.982 3.960 -0.001 0.000 0.283 1 G C -0.370 174.585 174.900 0.091 0.000 1.308 1 G CA -0.420 44.789 45.100 0.182 0.000 0.892 1 G HN 0.044 nan 8.290 nan 0.000 0.504 2 I N 0.272 120.761 120.570 -0.134 0.000 2.385 2 I HA 0.010 4.180 4.170 -0.001 0.000 0.244 2 I C 2.753 178.728 176.117 -0.238 0.000 1.089 2 I CA 1.319 62.329 61.300 -0.484 0.000 1.410 2 I CB -0.208 37.138 38.000 -1.090 0.000 1.117 2 I HN 0.342 nan 8.210 nan 0.000 0.429 3 V N 1.398 121.213 119.914 -0.165 0.000 2.278 3 V HA -0.330 3.789 4.120 -0.001 0.000 0.251 3 V C 2.358 178.419 176.094 -0.055 0.000 1.062 3 V CA 2.289 64.532 62.300 -0.094 0.000 1.038 3 V CB -1.199 30.584 31.823 -0.066 0.000 0.646 3 V HN 0.437 nan 8.190 nan 0.000 0.447 4 E N 0.708 120.888 120.200 -0.033 0.000 2.051 4 E HA -0.243 4.106 4.350 -0.001 0.000 0.192 4 E C 2.314 178.913 176.600 -0.001 0.000 0.991 4 E CA 1.709 58.104 56.400 -0.008 0.000 0.799 4 E CB -0.415 29.290 29.700 0.009 0.000 0.748 4 E HN 0.909 nan 8.360 nan 0.000 0.449 5 Q N -0.587 119.218 119.800 0.007 0.000 2.137 5 Q HA -0.018 4.321 4.340 -0.001 0.000 0.198 5 Q C 1.561 177.570 176.000 0.015 0.000 0.960 5 Q CA 1.560 57.383 55.803 0.032 0.000 0.847 5 Q CB -0.198 28.593 28.738 0.088 0.000 0.915 5 Q HN 0.252 nan 8.270 nan 0.000 0.448 6 c N -0.401 118.186 118.600 -0.023 0.000 2.799 6 c HA 0.297 4.867 4.570 -0.001 0.000 0.267 6 c C 2.051 176.123 174.090 -0.030 0.000 1.257 6 c CA -0.568 55.745 56.329 -0.028 0.000 1.702 6 c CB -0.669 41.801 42.510 -0.067 0.000 1.934 6 c HN 0.695 nan 8.230 nan 0.000 0.594 7 C N 0.567 119.848 119.300 -0.031 0.000 2.563 7 C HA 0.040 4.500 4.460 -0.001 0.000 0.268 7 C C 2.477 177.460 174.990 -0.012 0.000 1.365 7 C CA 0.912 59.915 59.018 -0.024 0.000 1.754 7 C CB -1.251 26.471 27.740 -0.029 0.000 1.932 7 C HN 0.703 nan 8.230 nan 0.000 0.536 8 T N 0.623 115.174 114.554 -0.005 0.000 3.115 8 T HA 0.044 4.393 4.350 -0.001 0.000 0.235 8 T C 0.917 175.619 174.700 0.004 0.000 0.999 8 T CA 0.761 62.861 62.100 0.000 0.000 1.276 8 T CB -0.293 68.578 68.868 0.003 0.000 0.967 8 T HN 0.531 nan 8.240 nan 0.000 0.420 9 S N 3.666 119.372 115.700 0.009 0.000 2.610 9 S HA 0.542 5.011 4.470 -0.001 0.000 0.273 9 S C 0.374 174.983 174.600 0.015 0.000 1.274 9 S CA -1.109 57.099 58.200 0.014 0.000 1.023 9 S CB 0.345 63.557 63.200 0.019 0.000 0.962 9 S HN 0.504 nan 8.310 nan 0.000 0.523 10 I N -0.451 120.129 120.570 0.017 0.000 2.754 10 I HA 0.295 4.465 4.170 -0.001 0.000 0.285 10 I C -0.613 175.522 176.117 0.031 0.000 1.166 10 I CA -0.428 60.883 61.300 0.018 0.000 1.417 10 I CB -0.264 37.746 38.000 0.017 0.000 1.382 10 I HN 0.603 nan 8.210 nan 0.000 0.588 11 c N 6.665 125.284 118.600 0.032 0.000 2.322 11 c HA 0.510 5.079 4.570 -0.001 0.000 0.324 11 c C 1.015 175.135 174.090 0.050 0.000 1.284 11 c CA -0.283 56.077 56.329 0.052 0.000 1.606 11 c CB 0.775 43.315 42.510 0.051 0.000 2.251 11 c HN 1.000 nan 8.230 nan 0.000 0.502 12 S N 3.302 119.047 115.700 0.075 0.000 2.634 12 S HA 0.251 4.720 4.470 -0.001 0.000 0.261 12 S C 1.050 175.662 174.600 0.020 0.000 1.271 12 S CA -0.541 57.702 58.200 0.072 0.000 0.985 12 S CB 0.333 63.630 63.200 0.161 0.000 0.968 12 S HN 0.771 nan 8.310 nan 0.000 0.568 13 L N 0.143 121.307 121.223 -0.097 0.000 2.187 13 L HA -0.068 4.271 4.340 -0.001 0.000 0.213 13 L C 1.788 178.514 176.870 -0.240 0.000 1.100 13 L CA 1.489 56.201 54.840 -0.214 0.000 0.765 13 L CB -0.450 41.369 42.059 -0.400 0.000 0.904 13 L HN 0.805 nan 8.230 nan 0.000 0.437 14 Y N -0.342 119.974 120.300 0.028 0.000 2.220 14 Y HA -0.174 4.375 4.550 -0.002 0.000 0.291 14 Y C 2.690 178.606 175.900 0.027 0.000 1.129 14 Y CA 1.315 59.427 58.100 0.021 0.000 1.161 14 Y CB -0.558 37.909 38.460 0.012 0.000 0.997 14 Y HN 0.214 nan 8.280 nan 0.000 0.522 15 Q N 0.070 119.974 119.800 0.175 0.000 2.124 15 Q HA -0.164 4.176 4.340 -0.001 0.000 0.202 15 Q C 2.148 178.248 176.000 0.168 0.000 0.977 15 Q CA 1.559 57.446 55.803 0.141 0.000 0.850 15 Q CB -0.324 28.501 28.738 0.145 0.000 0.901 15 Q HN 0.499 nan 8.270 nan 0.000 0.429 16 L N 0.584 121.894 121.223 0.146 0.000 2.201 16 L HA -0.150 4.189 4.340 -0.001 0.000 0.212 16 L C 1.835 178.805 176.870 0.166 0.000 1.105 16 L CA 0.888 55.841 54.840 0.189 0.000 0.775 16 L CB -0.236 41.871 42.059 0.080 0.000 0.913 16 L HN 0.221 nan 8.230 nan 0.000 0.440 17 E N 0.050 120.292 120.200 0.069 0.000 2.472 17 E HA -0.141 4.208 4.350 -0.001 0.000 0.200 17 E C 1.294 177.894 176.600 0.001 0.000 1.046 17 E CA 0.346 56.767 56.400 0.035 0.000 0.871 17 E CB -0.103 29.607 29.700 0.016 0.000 0.806 17 E HN 0.518 nan 8.360 nan 0.000 0.533 18 N N 0.081 118.745 118.700 -0.059 0.000 2.409 18 N HA -0.084 4.655 4.740 -0.001 0.000 0.179 18 N C 0.691 175.979 175.510 -0.370 0.000 1.032 18 N CA 0.796 53.700 53.050 -0.244 0.000 0.898 18 N CB -0.014 38.237 38.487 -0.394 0.000 0.971 18 N HN 0.302 nan 8.380 nan 0.000 0.441 19 Y N 0.005 120.309 120.300 0.005 0.000 2.462 19 Y HA 0.206 4.757 4.550 0.001 0.000 0.293 19 Y C 0.851 176.751 175.900 -0.001 0.000 1.195 19 Y CA -0.658 57.443 58.100 0.002 0.000 1.276 19 Y CB -0.239 38.221 38.460 0.000 0.000 1.082 19 Y HN -0.082 nan 8.280 nan 0.000 0.514 20 C N 0.421 119.772 119.300 0.084 0.000 2.347 20 C HA 0.243 4.703 4.460 -0.001 0.000 0.366 20 C C 0.876 175.885 174.990 0.031 0.000 1.241 20 C CA -1.061 57.990 59.018 0.055 0.000 2.360 20 C CB 0.314 28.074 27.740 0.034 0.000 2.290 20 C HN 0.476 nan 8.230 nan 0.000 0.587 21 N N 0.000 118.715 118.700 0.025 0.000 1.763 21 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 21 N CA 0.000 53.059 53.050 0.015 0.000 0.885 21 N CB 0.000 38.496 38.487 0.014 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667