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_C 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 0.000 176.409 176.300 0.181 0.000 0.893 0 R CA 0.000 56.156 56.100 0.093 0.000 0.921 0 R CB 0.000 30.343 30.300 0.072 0.000 0.687 1 G N 1.023 109.907 108.800 0.139 0.000 2.388 1 G HA2 0.437 4.397 3.960 -0.001 0.000 0.330 1 G HA3 0.437 4.397 3.960 -0.001 0.000 0.330 1 G C 0.765 175.697 174.900 0.054 0.000 1.142 1 G CA -0.647 44.508 45.100 0.091 0.000 0.908 1 G HN 0.475 nan 8.290 nan 0.000 0.473 2 I N 2.252 122.746 120.570 -0.126 0.000 2.353 2 I HA -0.110 4.060 4.170 -0.001 0.000 0.248 2 I C 2.287 178.284 176.117 -0.199 0.000 1.119 2 I CA 0.758 61.819 61.300 -0.397 0.000 1.417 2 I CB 0.236 37.652 38.000 -0.973 0.000 1.078 2 I HN 0.300 nan 8.210 nan 0.000 0.421 3 V N 0.824 120.660 119.914 -0.130 0.000 2.343 3 V HA -0.299 3.821 4.120 -0.001 0.000 0.247 3 V C 2.408 178.479 176.094 -0.038 0.000 1.051 3 V CA 2.247 64.503 62.300 -0.075 0.000 1.036 3 V CB -0.769 31.021 31.823 -0.055 0.000 0.654 3 V HN 0.490 nan 8.190 nan 0.000 0.451 4 E N -0.556 119.632 120.200 -0.019 0.000 2.107 4 E HA -0.214 4.136 4.350 -0.001 0.000 0.191 4 E C 2.351 178.958 176.600 0.012 0.000 0.982 4 E CA 0.993 57.394 56.400 0.002 0.000 0.809 4 E CB 0.023 29.731 29.700 0.013 0.000 0.756 4 E HN 0.642 nan 8.360 nan 0.000 0.459 5 Q N -0.867 118.947 119.800 0.022 0.000 2.083 5 Q HA -0.105 4.234 4.340 -0.001 0.000 0.198 5 Q C 1.973 177.994 176.000 0.035 0.000 0.969 5 Q CA 1.509 57.342 55.803 0.051 0.000 0.838 5 Q CB 0.270 29.083 28.738 0.125 0.000 0.900 5 Q HN 0.412 nan 8.270 nan 0.000 0.436 6 c N -2.238 116.364 118.600 0.003 0.000 3.364 6 c HA 0.193 4.763 4.570 -0.001 0.000 0.340 6 c C 2.339 176.422 174.090 -0.011 0.000 1.336 6 c CA -0.813 55.517 56.329 0.001 0.000 1.778 6 c CB -0.427 42.072 42.510 -0.018 0.000 2.398 6 c HN 0.645 nan 8.230 nan 0.000 0.667 7 C N 0.754 120.040 119.300 -0.022 0.000 2.469 7 C HA 0.067 4.527 4.460 -0.001 0.000 0.309 7 C C 2.765 177.749 174.990 -0.010 0.000 1.385 7 C CA 1.400 60.406 59.018 -0.020 0.000 1.890 7 C CB -0.970 26.751 27.740 -0.031 0.000 2.245 7 C HN 0.571 nan 8.230 nan 0.000 0.530 8 T N 0.744 115.293 114.554 -0.008 0.000 2.809 8 T HA 0.086 4.435 4.350 -0.001 0.000 0.260 8 T C 1.123 175.825 174.700 0.003 0.000 1.039 8 T CA 1.244 63.343 62.100 -0.002 0.000 1.141 8 T CB -0.118 68.749 68.868 -0.001 0.000 0.869 8 T HN 0.513 nan 8.240 nan 0.000 0.437 9 S N -0.112 115.593 115.700 0.008 0.000 2.647 9 S HA 0.645 5.115 4.470 -0.001 0.000 0.284 9 S C -0.186 174.423 174.600 0.015 0.000 1.134 9 S CA -0.687 57.521 58.200 0.013 0.000 1.027 9 S CB 0.643 63.855 63.200 0.020 0.000 1.180 9 S HN 0.193 nan 8.310 nan 0.000 0.521 10 I N 0.428 121.011 120.570 0.020 0.000 2.465 10 I HA 0.350 4.520 4.170 -0.001 0.000 0.291 10 I C -0.925 175.214 176.117 0.036 0.000 1.014 10 I CA -0.371 60.943 61.300 0.024 0.000 1.093 10 I CB 1.590 39.602 38.000 0.020 0.000 1.267 10 I HN 0.444 nan 8.210 nan 0.000 0.431 11 c N 4.103 122.731 118.600 0.046 0.000 2.365 11 c HA 0.547 5.117 4.570 -0.001 0.000 0.351 11 c C 0.874 175.009 174.090 0.075 0.000 1.240 11 c CA -0.428 55.943 56.329 0.069 0.000 2.062 11 c CB 0.955 43.514 42.510 0.082 0.000 2.387 11 c HN 0.888 nan 8.230 nan 0.000 0.537 12 S N 2.621 118.377 115.700 0.093 0.000 2.686 12 S HA 0.327 4.796 4.470 -0.001 0.000 0.270 12 S C 0.860 175.551 174.600 0.152 0.000 1.194 12 S CA -0.570 57.699 58.200 0.116 0.000 0.990 12 S CB 0.368 63.639 63.200 0.118 0.000 1.029 12 S HN 0.644 nan 8.310 nan 0.000 0.560 13 L N 0.218 121.552 121.223 0.184 0.000 2.131 13 L HA 0.037 4.377 4.340 -0.001 0.000 0.210 13 L C 1.998 178.923 176.870 0.091 0.000 1.092 13 L CA 1.646 56.556 54.840 0.116 0.000 0.759 13 L CB -1.232 40.869 42.059 0.071 0.000 0.903 13 L HN 0.809 nan 8.230 nan 0.000 0.435 14 Y N -0.597 119.715 120.300 0.019 0.000 2.293 14 Y HA -0.173 4.377 4.550 0.000 0.000 0.291 14 Y C 2.563 178.468 175.900 0.009 0.000 1.137 14 Y CA 1.310 59.416 58.100 0.010 0.000 1.202 14 Y CB -0.119 38.342 38.460 0.002 0.000 0.990 14 Y HN 0.336 nan 8.280 nan 0.000 0.537 15 Q N -0.818 119.101 119.800 0.199 0.000 2.331 15 Q HA -0.076 4.264 4.340 -0.001 0.000 0.203 15 Q C 1.834 177.937 176.000 0.172 0.000 0.944 15 Q CA 0.587 56.473 55.803 0.138 0.000 0.892 15 Q CB 0.067 28.889 28.738 0.141 0.000 0.983 15 Q HN 0.418 nan 8.270 nan 0.000 0.482 16 L N 0.606 121.934 121.223 0.175 0.000 2.375 16 L HA -0.000 4.339 4.340 -0.001 0.000 0.215 16 L C 1.522 178.490 176.870 0.164 0.000 1.108 16 L CA 1.200 56.176 54.840 0.227 0.000 0.830 16 L CB 0.218 42.354 42.059 0.129 0.000 0.959 16 L HN 0.053 nan 8.230 nan 0.000 0.457 17 E N -0.626 119.608 120.200 0.057 0.000 2.347 17 E HA -0.141 4.208 4.350 -0.001 0.000 0.196 17 E C 1.393 177.971 176.600 -0.037 0.000 1.008 17 E CA 0.769 57.168 56.400 -0.002 0.000 0.852 17 E CB -0.169 29.488 29.700 -0.071 0.000 0.783 17 E HN 0.652 nan 8.360 nan 0.000 0.505 18 N N -0.116 118.522 118.700 -0.103 0.000 2.364 18 N HA -0.138 4.602 4.740 -0.001 0.000 0.183 18 N C 0.532 175.843 175.510 -0.332 0.000 1.022 18 N CA 0.727 53.617 53.050 -0.265 0.000 0.883 18 N CB 0.068 38.276 38.487 -0.465 0.000 0.965 18 N HN 0.189 nan 8.380 nan 0.000 0.438 19 Y N -0.302 119.999 120.300 0.003 0.000 2.524 19 Y HA 0.291 4.840 4.550 -0.001 0.000 0.266 19 Y C 0.388 176.286 175.900 -0.003 0.000 1.180 19 Y CA -0.871 57.230 58.100 0.001 0.000 1.244 19 Y CB -0.081 38.380 38.460 0.003 0.000 1.125 19 Y HN 0.004 nan 8.280 nan 0.000 0.524 20 C N 1.232 120.577 119.300 0.075 0.000 2.443 20 C HA 0.260 4.720 4.460 -0.001 0.000 0.369 20 C C 0.835 175.839 174.990 0.022 0.000 1.241 20 C CA -0.909 58.134 59.018 0.043 0.000 2.413 20 C CB 0.208 27.956 27.740 0.013 0.000 2.451 20 C HN 0.382 nan 8.230 nan 0.000 0.595 21 N N 0.000 118.711 118.700 0.019 0.000 1.763 21 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 21 N CA 0.000 53.056 53.050 0.011 0.000 0.885 21 N CB 0.000 38.494 38.487 0.011 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667