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 1dwb_1_L DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLED 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 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 174.995 174.990 0.008 0.000 1.270 1 C CA 0.000 59.023 59.018 0.008 0.000 1.963 1 C CB 0.000 27.743 27.740 0.005 0.000 2.134 2 G N 0.617 109.421 108.800 0.007 0.000 2.199 2 G HA2 -0.166 3.794 3.960 0.000 0.000 0.254 2 G HA3 -0.166 3.794 3.960 0.000 0.000 0.254 2 G C -0.343 174.565 174.900 0.013 0.000 0.982 2 G CA 0.479 45.582 45.100 0.005 0.000 0.632 2 G HN 1.393 nan 8.290 nan 0.000 0.529 3 L N 1.588 122.824 121.223 0.021 0.000 2.277 3 L HA 0.507 4.847 4.340 0.000 0.000 0.284 3 L C 0.834 177.734 176.870 0.050 0.000 1.028 3 L CA -0.921 53.940 54.840 0.034 0.000 0.835 3 L CB 1.168 43.246 42.059 0.031 0.000 1.215 3 L HN 0.078 nan 8.230 nan 0.000 0.425 4 R N 3.963 124.507 120.500 0.073 0.000 2.449 4 R HA 0.068 4.408 4.340 0.000 0.000 0.296 4 R C -1.421 174.958 176.300 0.131 0.000 1.047 4 R CA -1.340 54.828 56.100 0.115 0.000 1.018 4 R CB 0.424 30.818 30.300 0.157 0.000 0.962 4 R HN 0.318 nan 8.270 nan 0.000 0.428 5 P HA -0.153 nan 4.420 nan 0.000 0.218 5 P C 0.508 177.837 177.300 0.049 0.000 1.148 5 P CA 1.413 64.552 63.100 0.064 0.000 0.822 5 P CB 0.211 31.939 31.700 0.047 0.000 0.784 6 L N -4.279 116.999 121.223 0.092 0.000 2.628 6 L HA 0.210 4.550 4.340 0.000 0.000 0.229 6 L C 1.257 177.932 176.870 -0.325 0.000 1.137 6 L CA 0.131 54.915 54.840 -0.093 0.000 0.909 6 L CB -0.242 41.738 42.059 -0.131 0.000 1.137 6 L HN -0.107 nan 8.230 nan 0.000 0.470 7 F N -0.484 119.466 119.950 -0.000 0.000 1.996 7 F HA 0.165 4.692 4.527 -0.000 0.000 0.222 7 F C 2.131 177.931 175.800 -0.000 0.000 1.203 7 F CA -0.221 57.779 58.000 -0.000 0.000 1.296 7 F CB -0.251 38.749 39.000 -0.000 0.000 1.782 7 F HN -0.281 nan 8.300 nan 0.000 0.334 8 E N 1.220 121.555 120.200 0.225 0.000 2.048 8 E HA -0.226 4.124 4.350 0.000 0.000 0.202 8 E C 1.741 178.382 176.600 0.068 0.000 1.021 8 E CA 1.980 58.450 56.400 0.115 0.000 0.825 8 E CB -0.353 29.398 29.700 0.084 0.000 0.756 8 E HN 0.264 nan 8.360 nan 0.000 0.454 9 K N 0.044 120.481 120.400 0.060 0.000 2.360 9 K HA -0.087 4.233 4.320 0.000 0.000 0.201 9 K C 1.296 177.900 176.600 0.007 0.000 1.046 9 K CA 0.896 57.201 56.287 0.029 0.000 0.945 9 K CB 0.014 32.529 32.500 0.026 0.000 0.750 9 K HN -0.025 nan 8.250 nan 0.000 0.464 10 K N -0.005 120.390 120.400 -0.008 0.000 2.399 10 K HA 0.150 4.470 4.320 0.000 0.000 0.204 10 K C -0.135 176.445 176.600 -0.032 0.000 1.023 10 K CA -0.020 56.242 56.287 -0.040 0.000 1.127 10 K CB 0.804 33.246 32.500 -0.096 0.000 0.856 10 K HN -0.106 nan 8.250 nan 0.000 0.514 11 S N 0.378 116.077 115.700 -0.002 0.000 3.476 11 S HA -0.158 4.312 4.470 0.000 0.000 0.309 11 S C -0.250 174.356 174.600 0.010 0.000 1.222 11 S CA 0.623 58.828 58.200 0.009 0.000 0.922 11 S CB -1.136 62.066 63.200 0.003 0.000 1.023 11 S HN 0.186 nan 8.310 nan 0.000 0.591 12 L N 0.982 122.207 121.223 0.004 0.000 2.334 12 L HA 0.708 5.048 4.340 0.000 0.000 0.270 12 L C 0.667 177.637 176.870 0.166 0.000 1.018 12 L CA -0.512 54.336 54.840 0.012 0.000 0.811 12 L CB 0.985 42.966 42.059 -0.130 0.000 1.271 12 L HN 0.391 nan 8.230 nan 0.000 0.443 13 E N -0.784 119.535 120.200 0.199 0.000 2.762 13 E HA 0.736 5.086 4.350 0.000 0.000 0.193 13 E C -1.245 175.569 176.600 0.356 0.000 0.700 13 E CA -0.777 55.786 56.400 0.271 0.000 1.196 13 E CB 1.216 30.991 29.700 0.125 0.000 1.804 13 E HN 0.423 nan 8.360 nan 0.000 0.381 14 D N 0.000 120.400 120.400 -0.001 0.000 6.856 14 D HA 0.000 4.640 4.640 0.000 0.000 0.175 14 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 14 D CB 0.000 40.799 40.800 -0.001 0.000 0.688 14 D HN 0.000 nan 8.370 nan 0.000 0.683