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 2b5t_1_A DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLEGR 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 0.000 174.998 174.990 0.013 0.000 1.270 1 C CA 0.000 59.025 59.018 0.011 0.000 1.963 1 C CB 0.000 27.745 27.740 0.008 0.000 2.134 2 G N 1.029 109.838 108.800 0.014 0.000 2.189 2 G HA2 -0.199 3.761 3.960 0.000 0.000 0.267 2 G HA3 -0.199 3.761 3.960 0.000 0.000 0.267 2 G C -0.330 174.584 174.900 0.023 0.000 0.975 2 G CA 0.749 45.858 45.100 0.015 0.000 0.644 2 G HN 1.391 nan 8.290 nan 0.000 0.537 3 L N 0.892 122.133 121.223 0.029 0.000 2.294 3 L HA 0.504 4.844 4.340 0.000 0.000 0.283 3 L C 0.730 177.633 176.870 0.056 0.000 1.015 3 L CA -0.938 53.927 54.840 0.040 0.000 0.831 3 L CB 1.354 43.432 42.059 0.031 0.000 1.217 3 L HN 0.074 nan 8.230 nan 0.000 0.420 4 R N 3.817 124.370 120.500 0.089 0.000 2.347 4 R HA 0.171 4.511 4.340 0.000 0.000 0.304 4 R C -1.659 174.703 176.300 0.103 0.000 1.072 4 R CA -1.591 54.585 56.100 0.127 0.000 0.980 4 R CB 0.662 31.104 30.300 0.236 0.000 0.986 4 R HN 0.310 nan 8.270 nan 0.000 0.448 5 P HA -0.198 nan 4.420 nan 0.000 0.216 5 P C 0.633 177.905 177.300 -0.047 0.000 1.157 5 P CA 1.410 64.515 63.100 0.008 0.000 0.880 5 P CB 0.199 31.900 31.700 0.003 0.000 0.791 6 L N -3.888 117.280 121.223 -0.092 0.000 2.612 6 L HA 0.106 4.446 4.340 0.000 0.000 0.230 6 L C 1.095 177.514 176.870 -0.752 0.000 1.140 6 L CA 0.445 55.064 54.840 -0.368 0.000 0.896 6 L CB -0.298 41.501 42.059 -0.432 0.000 1.065 6 L HN -0.015 nan 8.230 nan 0.000 0.447 7 F N -1.050 118.900 119.950 -0.000 0.000 1.885 7 F HA 0.119 4.646 4.527 -0.000 0.000 0.228 7 F C 2.131 177.931 175.800 -0.000 0.000 1.217 7 F CA -0.233 57.767 58.000 -0.000 0.000 1.307 7 F CB -0.128 38.872 39.000 -0.000 0.000 1.822 7 F HN -0.284 nan 8.300 nan 0.000 0.336 8 E N 1.104 121.430 120.200 0.211 0.000 2.038 8 E HA -0.150 4.200 4.350 0.000 0.000 0.195 8 E C 1.794 178.430 176.600 0.060 0.000 1.000 8 E CA 1.388 57.853 56.400 0.109 0.000 0.803 8 E CB -0.193 29.557 29.700 0.083 0.000 0.750 8 E HN 0.033 nan 8.360 nan 0.000 0.448 9 K N 0.455 120.882 120.400 0.044 0.000 2.360 9 K HA -0.077 4.243 4.320 0.000 0.000 0.201 9 K C 0.884 177.483 176.600 -0.002 0.000 1.046 9 K CA 0.860 57.157 56.287 0.016 0.000 0.945 9 K CB 0.066 32.571 32.500 0.009 0.000 0.750 9 K HN 0.114 nan 8.250 nan 0.000 0.464 10 K N 0.106 120.499 120.400 -0.011 0.000 2.478 10 K HA 0.129 4.449 4.320 0.000 0.000 0.205 10 K C -0.314 176.280 176.600 -0.009 0.000 1.033 10 K CA -0.057 56.212 56.287 -0.030 0.000 1.091 10 K CB 0.635 33.087 32.500 -0.080 0.000 0.844 10 K HN -0.130 nan 8.250 nan 0.000 0.507 11 S N 1.118 116.828 115.700 0.017 0.000 3.521 11 S HA -0.170 4.300 4.470 0.000 0.000 0.362 11 S C -0.130 174.496 174.600 0.043 0.000 1.044 11 S CA 0.635 58.853 58.200 0.030 0.000 1.091 11 S CB -1.313 61.897 63.200 0.017 0.000 0.908 11 S HN 0.337 nan 8.310 nan 0.000 0.473 12 L N 0.246 121.511 121.223 0.070 0.000 2.342 12 L HA 0.588 4.928 4.340 0.000 0.000 0.271 12 L C 0.800 177.819 176.870 0.248 0.000 1.008 12 L CA -0.772 54.136 54.840 0.113 0.000 0.818 12 L CB 1.501 43.579 42.059 0.033 0.000 1.296 12 L HN 0.197 nan 8.230 nan 0.000 0.427 13 E N 0.239 120.575 120.200 0.226 0.000 2.754 13 E HA 0.775 5.125 4.350 0.000 0.000 0.224 13 E C -0.552 176.158 176.600 0.184 0.000 0.851 13 E CA -0.986 55.519 56.400 0.174 0.000 1.047 13 E CB 1.802 31.545 29.700 0.071 0.000 1.584 13 E HN 0.674 nan 8.360 nan 0.000 0.429 14 G N -0.138 108.661 108.800 -0.002 0.000 2.732 14 G HA2 0.444 4.404 3.960 0.000 0.000 0.296 14 G HA3 0.444 4.404 3.960 0.000 0.000 0.296 14 G C -1.213 173.687 174.900 -0.001 0.000 1.448 14 G CA -0.672 44.427 45.100 -0.002 0.000 0.911 14 G HN 0.172 nan 8.290 nan 0.000 0.528 15 R N 0.000 120.499 120.500 -0.001 0.000 2.786 15 R HA 0.000 4.340 4.340 0.000 0.000 0.208 15 R CA 0.000 56.099 56.100 -0.001 0.000 0.921 15 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 15 R HN 0.000 nan 8.270 nan 0.000 0.535