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 1rbe_1_S DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHFDS 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.607 176.600 0.012 0.000 0.988 1 K CA 0.000 56.292 56.287 0.009 0.000 0.838 1 K CB 0.000 32.505 32.500 0.009 0.000 1.064 2 E N 1.361 121.569 120.200 0.014 0.000 2.413 2 E HA 0.144 4.501 4.350 0.011 0.000 0.263 2 E C -0.223 176.390 176.600 0.022 0.000 1.015 2 E CA 0.286 56.697 56.400 0.020 0.000 0.916 2 E CB 0.346 30.060 29.700 0.023 0.000 0.947 2 E HN 0.631 nan 8.360 nan 0.000 0.440 3 T N -0.811 113.758 114.554 0.025 0.000 2.849 3 T HA 0.323 4.679 4.350 0.011 0.000 0.284 3 T C 1.179 175.903 174.700 0.041 0.000 1.004 3 T CA -0.325 61.791 62.100 0.027 0.000 1.021 3 T CB 1.479 70.359 68.868 0.021 0.000 1.013 3 T HN 0.484 nan 8.240 nan 0.000 0.527 4 A N 1.146 123.991 122.820 0.041 0.000 1.933 4 A HA 0.167 4.493 4.320 0.011 0.000 0.218 4 A C 2.627 180.266 177.584 0.091 0.000 1.175 4 A CA 1.760 53.835 52.037 0.063 0.000 0.628 4 A CB -1.524 17.503 19.000 0.044 0.000 0.814 4 A HN 1.224 nan 8.150 nan 0.000 0.444 5 A N -0.195 122.660 122.820 0.057 0.000 1.902 5 A HA 0.179 4.505 4.320 0.011 0.000 0.217 5 A C 2.489 180.146 177.584 0.121 0.000 1.181 5 A CA 2.015 54.092 52.037 0.066 0.000 0.623 5 A CB -0.939 18.069 19.000 0.014 0.000 0.818 5 A HN 1.021 nan 8.150 nan 0.000 0.443 6 A N -0.189 122.681 122.820 0.084 0.000 1.898 6 A HA -0.141 4.185 4.320 0.011 0.000 0.216 6 A C 2.130 179.770 177.584 0.092 0.000 1.181 6 A CA 1.926 54.010 52.037 0.078 0.000 0.620 6 A CB -0.451 18.578 19.000 0.047 0.000 0.819 6 A HN 0.552 nan 8.150 nan 0.000 0.442 7 K N -1.387 119.068 120.400 0.091 0.000 2.057 7 K HA -0.182 4.145 4.320 0.011 0.000 0.207 7 K C 1.807 178.469 176.600 0.104 0.000 1.049 7 K CA 1.722 58.053 56.287 0.073 0.000 0.931 7 K CB -0.354 32.189 32.500 0.071 0.000 0.714 7 K HN 0.407 nan 8.250 nan 0.000 0.440 8 F N 2.158 122.143 119.950 0.058 0.000 2.126 8 F HA -0.180 4.350 4.527 0.005 0.000 0.299 8 F C 1.782 177.662 175.800 0.133 0.000 1.096 8 F CA 1.849 59.934 58.000 0.142 0.000 1.255 8 F CB -0.003 39.078 39.000 0.136 0.000 0.997 8 F HN 0.145 nan 8.300 nan 0.000 0.479 9 E N -0.083 120.256 120.200 0.231 0.000 2.047 9 E HA -0.247 4.110 4.350 0.011 0.000 0.191 9 E C 2.310 178.958 176.600 0.079 0.000 0.987 9 E CA 1.214 57.716 56.400 0.171 0.000 0.799 9 E CB -0.325 29.473 29.700 0.163 0.000 0.752 9 E HN 0.393 nan 8.360 nan 0.000 0.449 10 R N 1.058 121.573 120.500 0.025 0.000 2.081 10 R HA -0.184 4.163 4.340 0.011 0.000 0.235 10 R C 2.093 178.319 176.300 -0.124 0.000 1.131 10 R CA 1.685 57.771 56.100 -0.024 0.000 0.960 10 R CB 0.048 30.335 30.300 -0.021 0.000 0.856 10 R HN 0.208 nan 8.270 nan 0.000 0.436 11 Q N -1.563 118.082 119.800 -0.257 0.000 2.269 11 Q HA -0.058 4.289 4.340 0.011 0.000 0.201 11 Q C 0.820 176.437 176.000 -0.640 0.000 0.946 11 Q CA 0.762 56.273 55.803 -0.486 0.000 0.877 11 Q CB 0.476 28.768 28.738 -0.745 0.000 0.963 11 Q HN 0.565 nan 8.270 nan 0.000 0.472 12 H N -2.245 116.657 119.070 -0.281 0.000 3.233 12 H HA 0.180 4.741 4.556 0.008 0.000 0.263 12 H C -0.841 174.373 175.328 -0.190 0.000 1.168 12 H CA -0.178 55.664 56.048 -0.343 0.000 1.159 12 H CB 0.655 29.978 29.762 -0.732 0.000 1.593 12 H HN 0.037 nan 8.280 nan 0.000 0.580 13 F N 2.236 122.096 119.950 -0.150 0.000 2.482 13 F HA 0.428 4.960 4.527 0.009 0.000 0.331 13 F C -1.152 174.627 175.800 -0.034 0.000 1.115 13 F CA -1.032 56.933 58.000 -0.059 0.000 0.955 13 F CB 1.673 40.669 39.000 -0.007 0.000 1.136 13 F HN -0.166 nan 8.300 nan 0.000 0.452 14 D N 4.134 123.847 120.400 -1.145 0.000 2.319 14 D HA 0.219 4.865 4.640 0.011 0.000 0.237 14 D C -0.679 175.115 176.300 -0.843 0.000 1.353 14 D CA -0.193 53.328 54.000 -0.798 0.000 0.992 14 D CB 1.130 41.718 40.800 -0.353 0.000 1.368 14 D HN 0.543 nan 8.370 nan 0.000 0.564 15 S N 0.000 115.126 115.700 -0.956 0.000 0.000 15 S HA 0.000 4.477 4.470 0.011 0.000 0.000 15 S CA 0.000 57.983 58.200 -0.362 0.000 0.000 15 S CB 0.000 63.218 63.200 0.030 0.000 0.000 15 S HN 0.000 nan 8.310 nan 0.000 0.000