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 2jnw_1_B DATA FIRST_RESID 67 DATA SEQUENCE KIIDTGGGFI L 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 67 K HA 0.000 4.313 4.320 -0.012 0.000 0.191 67 K C 0.000 176.583 176.600 -0.029 0.000 0.988 67 K CA 0.000 56.279 56.287 -0.014 0.000 0.838 67 K CB 0.000 32.495 32.500 -0.009 0.000 1.064 68 I N 2.008 122.559 120.570 -0.032 0.000 2.976 68 I HA 0.281 4.543 4.170 -0.062 -0.130 0.328 68 I C -1.523 174.565 176.117 -0.048 0.000 1.396 68 I CA -0.185 61.087 61.300 -0.047 0.000 0.869 68 I CB 0.463 38.441 38.000 -0.037 0.000 2.156 68 I HN 0.048 8.244 8.210 -0.024 0.000 0.595 69 I N 2.174 122.714 120.570 -0.051 0.000 3.731 69 I HA 0.093 4.244 4.170 -0.032 0.000 0.341 69 I C -1.015 175.066 176.117 -0.060 0.000 1.532 69 I CA -0.987 60.289 61.300 -0.039 0.000 1.163 69 I CB -0.246 37.745 38.000 -0.016 0.000 1.339 69 I HN -0.403 7.775 8.210 -0.053 0.000 0.449 70 D N 1.788 122.125 120.400 -0.106 0.000 3.659 70 D HA -0.310 4.159 4.640 -0.286 0.000 0.218 70 D C 0.472 176.723 176.300 -0.081 0.000 1.220 70 D CA 1.632 55.533 54.000 -0.165 0.000 0.803 70 D CB 0.441 41.148 40.800 -0.154 0.000 1.180 70 D HN -0.526 7.704 8.370 -0.103 0.079 0.610 71 T N 6.307 120.837 114.554 -0.040 0.000 4.953 71 T HA -0.061 4.312 4.350 0.038 0.000 0.320 71 T C 0.027 174.783 174.700 0.092 0.000 1.042 71 T CA -0.662 61.476 62.100 0.063 0.000 1.089 71 T CB 0.878 69.839 68.868 0.154 0.000 1.879 71 T HN 0.036 8.220 8.240 -0.092 0.000 0.417 72 G N -2.730 106.170 108.800 0.166 0.000 2.590 72 G HA2 0.072 4.108 3.960 0.127 0.000 0.310 72 G HA3 0.072 4.092 3.960 0.100 0.000 0.310 72 G C -1.257 173.779 174.900 0.226 0.000 1.347 72 G CA -0.250 44.941 45.100 0.152 0.000 0.963 72 G HN -0.237 8.165 8.290 0.187 0.000 0.494 73 G N 1.083 110.029 108.800 0.244 0.000 3.584 73 G HA2 -0.153 3.854 3.960 0.079 0.000 0.223 73 G HA3 -0.153 3.876 3.960 0.115 0.000 0.223 73 G C -0.077 174.978 174.900 0.258 0.000 0.932 73 G CA 0.547 45.759 45.100 0.187 0.000 1.111 73 G HN 0.077 8.490 8.290 0.206 0.000 0.689 74 G N -0.512 108.429 108.800 0.235 0.000 2.372 74 G HA2 -0.354 3.683 3.960 0.128 0.000 0.297 74 G HA3 -0.354 3.684 3.960 0.129 0.000 0.297 74 G C -0.857 174.232 174.900 0.316 0.000 1.005 74 G CA 0.637 45.849 45.100 0.186 0.000 1.173 74 G HN 0.059 8.461 8.290 0.187 0.000 0.511 75 F N -1.588 118.362 119.950 -0.000 0.000 2.660 75 F HA 0.104 4.631 4.527 -0.000 0.000 0.320 75 F C -2.228 173.572 175.800 -0.000 0.000 1.099 75 F CA -2.854 55.146 58.000 -0.000 0.000 1.061 75 F CB 1.206 40.206 39.000 -0.000 0.000 1.300 75 F HN -0.614 7.830 8.300 0.241 0.000 0.479 76 I N 4.303 124.655 120.570 -0.363 0.000 2.556 76 I HA 0.100 4.339 4.170 -0.368 -0.290 0.284 76 I C -0.479 175.293 176.117 -0.575 0.000 1.114 76 I CA -0.034 61.024 61.300 -0.404 0.000 1.418 76 I CB -0.622 37.273 38.000 -0.176 0.000 1.394 76 I HN 0.155 8.294 8.210 -0.118 0.000 0.552 77 L N 0.000 120.904 121.223 -0.531 0.000 0.000 77 L HA 0.000 4.156 4.340 -0.307 0.000 0.000 77 L CA 0.000 54.611 54.840 -0.381 0.000 0.000 77 L CB 0.000 41.769 42.059 -0.483 0.000 0.000 77 L HN 0.000 8.227 8.230 -0.439 -0.260 0.000