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 2av1_1_F DATA FIRST_RESID 1 DATA SEQUENCE LLFGYPVYV 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.892 176.870 0.037 0.000 1.165 1 L CA 0.000 54.852 54.840 0.019 0.000 0.813 1 L CB 0.000 42.069 42.059 0.017 0.000 0.961 2 L N 3.582 124.823 121.223 0.030 0.000 2.467 2 L HA 0.209 4.549 4.340 0.000 0.000 0.270 2 L C 0.096 177.025 176.870 0.098 0.000 1.205 2 L CA -0.007 54.866 54.840 0.055 0.000 0.828 2 L CB 0.300 42.369 42.059 0.016 0.000 1.101 2 L HN 0.569 nan 8.230 nan 0.000 0.479 3 F N 0.951 120.894 119.950 -0.012 0.000 2.518 3 F HA 0.233 4.760 4.527 -0.000 0.000 0.359 3 F C 1.066 176.845 175.800 -0.035 0.000 1.118 3 F CA -0.541 57.462 58.000 0.006 0.000 1.287 3 F CB 1.066 40.084 39.000 0.030 0.000 1.132 3 F HN 0.407 nan 8.300 nan 0.000 0.587 4 G N 4.245 112.597 108.800 -0.748 0.000 3.233 4 G HA2 0.086 4.046 3.960 0.000 0.000 0.234 4 G HA3 0.086 4.046 3.960 0.000 0.000 0.234 4 G C -0.955 173.354 174.900 -0.985 0.000 1.137 4 G CA 0.041 44.704 45.100 -0.727 0.000 0.763 4 G HN 0.501 nan 8.290 nan 0.000 0.549 5 Y N 0.781 120.470 120.300 -1.019 0.000 2.446 5 Y HA 0.461 5.011 4.550 -0.000 0.000 0.345 5 Y C -1.988 173.721 175.900 -0.318 0.000 0.984 5 Y CA -2.693 55.062 58.100 -0.574 0.000 1.058 5 Y CB 2.018 40.184 38.460 -0.489 0.000 1.220 5 Y HN -0.093 nan 8.280 nan 0.000 0.455 6 P HA 0.212 nan 4.420 nan 0.000 0.271 6 P C -1.020 176.254 177.300 -0.043 0.000 1.216 6 P CA -0.111 62.926 63.100 -0.105 0.000 0.776 6 P CB 1.429 33.054 31.700 -0.126 0.000 0.881 7 V N 3.943 123.772 119.914 -0.142 0.000 2.531 7 V HA 0.326 4.446 4.120 0.000 0.000 0.301 7 V C -0.815 175.147 176.094 -0.219 0.000 1.034 7 V CA -0.500 61.777 62.300 -0.039 0.000 0.865 7 V CB 1.261 33.127 31.823 0.072 0.000 0.995 7 V HN 0.419 nan 8.190 nan 0.000 0.424 8 Y N 3.067 123.404 120.300 0.062 0.000 2.364 8 Y HA 0.599 5.149 4.550 0.000 0.000 0.340 8 Y C 0.496 176.417 175.900 0.034 0.000 0.975 8 Y CA -0.982 57.144 58.100 0.043 0.000 1.089 8 Y CB 2.009 40.490 38.460 0.034 0.000 1.192 8 Y HN 0.618 nan 8.280 nan 0.000 0.454 9 V N 0.000 120.020 119.914 0.176 0.000 2.409 9 V HA 0.000 4.120 4.120 0.000 0.000 0.244 9 V CA 0.000 62.366 62.300 0.109 0.000 1.235 9 V CB 0.000 31.867 31.823 0.073 0.000 1.184 9 V HN 0.000 nan 8.190 nan 0.000 0.556