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 1jyi_1_S DATA FIRST_RESID 1 DATA SEQUENCE DVFYPYPYAS GS 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.432 176.300 0.220 0.000 2.045 1 D CA 0.000 54.072 54.000 0.121 0.000 0.868 1 D CB 0.000 40.845 40.800 0.075 0.000 0.688 2 V N 2.173 122.155 119.914 0.113 0.000 2.432 2 V HA 0.604 4.724 4.120 -0.000 0.000 0.275 2 V C -0.524 175.579 176.094 0.015 0.000 1.043 2 V CA -0.590 61.702 62.300 -0.014 0.000 0.925 2 V CB 0.414 32.200 31.823 -0.062 0.000 0.985 2 V HN 0.182 nan 8.190 nan 0.000 0.466 3 F N 4.661 124.407 119.950 -0.339 0.000 2.443 3 F HA 0.642 5.169 4.527 -0.000 0.000 0.369 3 F C -0.247 174.950 175.800 -1.004 0.000 1.090 3 F CA -2.291 55.205 58.000 -0.840 0.000 1.129 3 F CB -0.248 38.182 39.000 -0.949 0.000 1.367 3 F HN 0.536 nan 8.300 nan 0.000 0.465 4 Y N 1.125 121.462 120.300 0.061 0.000 2.973 4 Y HA -0.217 4.333 4.550 0.000 0.000 0.210 4 Y C -1.811 174.058 175.900 -0.051 0.000 1.191 4 Y CA -0.976 57.133 58.100 0.014 0.000 0.991 4 Y CB -2.476 36.020 38.460 0.059 0.000 1.231 4 Y HN 0.417 nan 8.280 nan 0.000 0.504 5 P HA -0.250 nan 4.420 nan 0.000 0.217 5 P C 1.389 178.685 177.300 -0.007 0.000 1.162 5 P CA 2.583 65.613 63.100 -0.117 0.000 0.901 5 P CB -0.021 31.610 31.700 -0.115 0.000 0.793 6 Y N -3.217 117.020 120.300 -0.105 0.000 3.087 6 Y HA 0.311 4.861 4.550 -0.000 0.000 0.227 6 Y C -1.886 173.857 175.900 -0.261 0.000 1.015 6 Y CA -0.931 57.086 58.100 -0.139 0.000 1.399 6 Y CB -0.894 37.487 38.460 -0.133 0.000 1.483 6 Y HN -0.211 nan 8.280 nan 0.000 0.420 7 P HA 0.041 nan 4.420 nan 0.000 0.263 7 P C -1.464 175.645 177.300 -0.319 0.000 1.195 7 P CA 0.281 63.124 63.100 -0.429 0.000 0.762 7 P CB -0.270 31.298 31.700 -0.219 0.000 0.799 8 Y N 1.032 121.407 120.300 0.123 0.000 2.863 8 Y HA 0.194 4.744 4.550 0.000 0.000 0.359 8 Y C 0.971 176.890 175.900 0.032 0.000 1.312 8 Y CA -0.990 57.153 58.100 0.070 0.000 1.650 8 Y CB -1.059 37.429 38.460 0.046 0.000 1.201 8 Y HN 0.300 nan 8.280 nan 0.000 0.531 9 A N 3.304 126.166 122.820 0.071 0.000 2.253 9 A HA 0.507 4.827 4.320 -0.000 0.000 0.316 9 A C -0.015 177.485 177.584 -0.142 0.000 1.327 9 A CA -0.860 51.148 52.037 -0.048 0.000 0.917 9 A CB 0.141 19.036 19.000 -0.175 0.000 1.162 9 A HN 0.688 nan 8.150 nan 0.000 0.535 10 S N 2.171 117.841 115.700 -0.051 0.000 2.443 10 S HA 0.477 4.947 4.470 -0.000 0.000 0.284 10 S C 1.324 175.867 174.600 -0.095 0.000 1.206 10 S CA 0.687 58.853 58.200 -0.056 0.000 1.074 10 S CB 0.152 63.344 63.200 -0.013 0.000 0.963 10 S HN 2.033 nan 8.310 nan 0.000 0.501 11 G N 3.563 112.290 108.800 -0.122 0.000 3.226 11 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.270 11 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.270 11 G C 0.091 174.884 174.900 -0.178 0.000 1.592 11 G CA 0.056 45.091 45.100 -0.108 0.000 1.055 11 G HN 1.510 nan 8.290 nan 0.000 0.582 12 S N 0.000 115.618 115.700 -0.136 0.000 2.498 12 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 12 S CA 0.000 58.163 58.200 -0.062 0.000 1.107 12 S CB 0.000 63.239 63.200 0.066 0.000 0.593 12 S HN 0.000 nan 8.310 nan 0.000 0.517