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 1f47_1_A DATA FIRST_RESID 1 DATA SEQUENCE KEPDYLDIPA FLRKQAD 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 0.000 176.580 176.600 -0.033 0.000 0.988 1 K CA 0.000 56.276 56.287 -0.019 0.000 0.838 1 K CB 0.000 32.486 32.500 -0.023 0.000 1.064 2 E N 1.711 121.895 120.200 -0.026 0.000 2.404 2 E HA 0.546 4.895 4.350 -0.002 0.000 0.261 2 E C -1.766 174.741 176.600 -0.154 0.000 1.074 2 E CA -0.818 55.556 56.400 -0.044 0.000 0.917 2 E CB -0.693 29.026 29.700 0.031 0.000 0.965 2 E HN 0.644 nan 8.360 nan 0.000 0.433 3 P HA 0.128 nan 4.420 nan 0.000 0.268 3 P C -0.630 176.338 177.300 -0.553 0.000 1.208 3 P CA -0.121 62.678 63.100 -0.502 0.000 0.777 3 P CB 0.526 31.767 31.700 -0.766 0.000 0.875 4 D N 1.451 121.643 120.400 -0.347 0.000 2.558 4 D HA 0.075 4.714 4.640 -0.002 0.000 0.221 4 D C -0.480 175.718 176.300 -0.171 0.000 1.143 4 D CA -0.187 53.698 54.000 -0.192 0.000 1.010 4 D CB -1.038 39.704 40.800 -0.097 0.000 1.068 4 D HN 0.212 nan 8.370 nan 0.000 0.511 5 Y N 1.431 121.727 120.300 -0.005 0.000 2.610 5 Y HA 0.001 4.550 4.550 -0.003 0.000 0.332 5 Y C 0.962 176.855 175.900 -0.012 0.000 1.201 5 Y CA -0.847 57.246 58.100 -0.012 0.000 1.465 5 Y CB 0.482 38.934 38.460 -0.013 0.000 1.283 5 Y HN 0.228 nan 8.280 nan 0.000 0.563 6 L N 3.941 125.256 121.223 0.154 0.000 2.483 6 L HA 0.014 4.353 4.340 -0.002 0.000 0.276 6 L C -0.199 176.711 176.870 0.067 0.000 1.213 6 L CA 0.057 54.935 54.840 0.064 0.000 0.843 6 L CB 0.356 42.399 42.059 -0.027 0.000 1.107 6 L HN 0.736 nan 8.230 nan 0.000 0.487 7 D N 3.908 124.351 120.400 0.071 0.000 2.453 7 D HA 0.219 4.858 4.640 -0.002 0.000 0.238 7 D C 0.967 177.321 176.300 0.090 0.000 1.088 7 D CA -0.560 53.482 54.000 0.070 0.000 0.854 7 D CB 0.626 41.471 40.800 0.075 0.000 1.076 7 D HN 0.386 nan 8.370 nan 0.000 0.533 8 I N 3.761 124.365 120.570 0.056 0.000 2.163 8 I HA -0.120 4.049 4.170 -0.002 0.000 0.243 8 I C -0.674 175.524 176.117 0.136 0.000 1.085 8 I CA 0.682 62.032 61.300 0.083 0.000 1.347 8 I CB -2.196 35.821 38.000 0.029 0.000 1.044 8 I HN 0.458 nan 8.210 nan 0.000 0.408 9 P HA -0.168 nan 4.420 nan 0.000 0.215 9 P C 1.753 179.104 177.300 0.085 0.000 1.157 9 P CA 2.311 65.456 63.100 0.075 0.000 0.874 9 P CB 0.002 31.732 31.700 0.049 0.000 0.790 10 A N -1.576 121.301 122.820 0.095 0.000 1.898 10 A HA -0.188 4.131 4.320 -0.002 0.000 0.216 10 A C 2.109 179.748 177.584 0.090 0.000 1.181 10 A CA 1.211 53.295 52.037 0.078 0.000 0.620 10 A CB -1.843 17.203 19.000 0.077 0.000 0.819 10 A HN 0.109 nan 8.150 nan 0.000 0.442 11 F N 0.893 120.850 119.950 0.011 0.000 2.120 11 F HA -0.218 4.310 4.527 0.001 0.000 0.300 11 F C 1.927 177.732 175.800 0.008 0.000 1.095 11 F CA 1.935 59.941 58.000 0.010 0.000 1.249 11 F CB -0.187 38.820 39.000 0.012 0.000 0.995 11 F HN 0.156 nan 8.300 nan 0.000 0.480 12 L N -0.618 120.682 121.223 0.128 0.000 2.156 12 L HA -0.148 4.191 4.340 -0.002 0.000 0.208 12 L C 2.497 179.349 176.870 -0.030 0.000 1.095 12 L CA 1.075 55.942 54.840 0.045 0.000 0.770 12 L CB -0.704 41.406 42.059 0.086 0.000 0.914 12 L HN 0.057 nan 8.230 nan 0.000 0.439 13 R N 0.665 121.153 120.500 -0.020 0.000 2.073 13 R HA -0.144 4.195 4.340 -0.002 0.000 0.234 13 R C 2.326 178.583 176.300 -0.071 0.000 1.134 13 R CA 1.325 57.406 56.100 -0.031 0.000 0.952 13 R CB -0.274 30.018 30.300 -0.012 0.000 0.850 13 R HN 0.298 nan 8.270 nan 0.000 0.433 14 K N 0.651 120.981 120.400 -0.116 0.000 2.103 14 K HA -0.224 4.095 4.320 -0.002 0.000 0.207 14 K C 2.286 178.773 176.600 -0.189 0.000 1.048 14 K CA 1.360 57.552 56.287 -0.159 0.000 0.930 14 K CB -0.111 32.252 32.500 -0.228 0.000 0.716 14 K HN 0.260 nan 8.250 nan 0.000 0.444 15 Q N 0.848 120.502 119.800 -0.244 0.000 1.993 15 Q HA -0.155 4.184 4.340 -0.002 0.000 0.202 15 Q C 1.928 177.866 176.000 -0.102 0.000 0.984 15 Q CA 1.801 57.483 55.803 -0.202 0.000 0.837 15 Q CB -0.170 28.463 28.738 -0.175 0.000 0.902 15 Q HN 0.319 nan 8.270 nan 0.000 0.423 16 A N 1.160 123.938 122.820 -0.071 0.000 2.216 16 A HA -0.085 4.234 4.320 -0.002 0.000 0.214 16 A C 0.366 177.927 177.584 -0.038 0.000 1.160 16 A CA 1.030 53.042 52.037 -0.041 0.000 0.725 16 A CB -0.506 18.480 19.000 -0.025 0.000 0.784 16 A HN 0.713 nan 8.150 nan 0.000 0.472 17 D N 0.000 120.371 120.400 -0.049 0.000 0.000 17 D HA 0.000 4.639 4.640 -0.002 0.000 0.000 17 D CA 0.000 53.977 54.000 -0.038 0.000 0.000 17 D CB 0.000 40.779 40.800 -0.036 0.000 0.000 17 D HN 0.000 nan 8.370 nan 0.000 0.000