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 2wv5_1_H DATA FIRST_RESID 2 DATA SEQUENCE APAKELLNF 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.579 177.584 -0.009 0.000 1.274 2 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 2 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 3 P HA 0.547 nan 4.420 nan 0.000 0.266 3 P C -0.079 177.214 177.300 -0.011 0.000 1.195 3 P CA 0.186 63.280 63.100 -0.010 0.000 0.768 3 P CB 1.154 32.849 31.700 -0.008 0.000 0.838 4 A N 2.742 125.554 122.820 -0.014 0.000 2.325 4 A HA 0.390 4.710 4.320 -0.000 0.000 0.333 4 A C 0.060 177.634 177.584 -0.017 0.000 1.155 4 A CA -0.961 51.066 52.037 -0.017 0.000 0.814 4 A CB 0.737 19.724 19.000 -0.021 0.000 1.206 4 A HN 0.557 nan 8.150 nan 0.000 0.482 5 K N 1.531 121.921 120.400 -0.017 0.000 2.511 5 K HA 0.019 4.338 4.320 -0.000 0.000 0.280 5 K C -0.316 176.271 176.600 -0.022 0.000 1.008 5 K CA 0.605 56.883 56.287 -0.016 0.000 1.050 5 K CB 0.550 33.042 32.500 -0.014 0.000 0.889 5 K HN 0.662 nan 8.250 nan 0.000 0.484 6 E N 2.767 122.955 120.200 -0.020 0.000 2.434 6 E HA 0.027 4.377 4.350 -0.000 0.000 0.243 6 E C -0.461 176.124 176.600 -0.026 0.000 1.250 6 E CA -0.301 56.083 56.400 -0.026 0.000 1.568 6 E CB 0.138 29.825 29.700 -0.021 0.000 1.435 6 E HN 0.288 nan 8.360 nan 0.000 0.432 7 L N 0.741 121.947 121.223 -0.027 0.000 2.399 7 L HA 0.345 4.685 4.340 -0.000 0.000 0.265 7 L C -0.762 176.076 176.870 -0.052 0.000 1.089 7 L CA -0.766 54.060 54.840 -0.023 0.000 0.802 7 L CB 0.861 42.914 42.059 -0.011 0.000 1.180 7 L HN 0.038 nan 8.230 nan 0.000 0.454 8 L N 4.381 125.568 121.223 -0.059 0.000 2.259 8 L HA 0.491 4.831 4.340 -0.000 0.000 0.288 8 L C -0.704 176.031 176.870 -0.224 0.000 1.051 8 L CA 0.203 54.946 54.840 -0.163 0.000 0.824 8 L CB -0.187 41.774 42.059 -0.164 0.000 1.206 8 L HN 0.673 nan 8.230 nan 0.000 0.429 9 N N 4.252 122.794 118.700 -0.263 0.000 2.487 9 N HA 0.474 5.214 4.740 -0.000 0.000 0.292 9 N C -0.875 174.416 175.510 -0.365 0.000 1.108 9 N CA -0.083 52.855 53.050 -0.186 0.000 0.956 9 N CB 1.237 39.679 38.487 -0.075 0.000 1.176 9 N HN 0.371 nan 8.380 nan 0.000 0.484 10 F N 0.000 119.950 119.950 -0.000 0.000 2.286 10 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 10 F CA 0.000 58.000 58.000 -0.000 0.000 1.383 10 F CB 0.000 39.000 39.000 -0.000 0.000 1.145 10 F HN 0.000 nan 8.300 nan 0.000 0.574