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 1ov3_1_C DATA FIRST_RESID 150 DATA SEQUENCE QPPSNPPPRP P 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 150 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 150 Q C 0.000 176.000 176.000 -0.000 0.000 1.003 150 Q CA 0.000 55.803 55.803 -0.000 0.000 1.022 150 Q CB 0.000 28.738 28.738 -0.000 0.000 1.108 151 P HA 0.658 5.078 4.420 -0.000 0.000 0.273 151 P C -2.320 174.980 177.300 -0.000 0.000 1.250 151 P CA -0.907 62.193 63.100 -0.000 0.000 0.793 151 P CB -0.348 31.352 31.700 -0.000 0.000 1.011 152 P HA 0.072 4.492 4.420 -0.000 0.000 0.267 152 P C 0.368 177.668 177.300 -0.000 0.000 1.201 152 P CA 0.043 63.143 63.100 -0.000 0.000 0.775 152 P CB 0.165 31.865 31.700 -0.000 0.000 0.854 153 S N 0.666 116.366 115.700 -0.000 0.000 2.710 153 S HA 0.109 4.579 4.470 -0.000 0.000 0.224 153 S C 0.251 174.851 174.600 -0.000 0.000 0.948 153 S CA 0.014 58.214 58.200 -0.000 0.000 0.949 153 S CB -0.815 62.385 63.200 -0.000 0.000 0.778 153 S HN 0.416 8.726 8.310 -0.000 0.000 0.498 154 N N 1.576 120.276 118.700 -0.000 0.000 2.357 154 N HA 0.404 5.144 4.740 -0.000 0.000 0.284 154 N C -3.127 172.383 175.510 -0.000 0.000 1.236 154 N CA -1.247 51.803 53.050 -0.000 0.000 0.774 154 N CB 1.347 39.834 38.487 -0.000 0.000 1.534 154 N HN -0.081 8.299 8.380 -0.000 0.000 0.478 155 P HA 0.227 4.647 4.420 -0.000 0.000 0.269 155 P C -2.239 175.061 177.300 -0.000 0.000 1.215 155 P CA -0.586 62.514 63.100 -0.000 0.000 0.780 155 P CB -0.293 31.407 31.700 -0.000 0.000 0.898 156 P HA 0.167 4.587 4.420 -0.000 0.000 0.272 156 P C -2.278 175.022 177.300 -0.000 0.000 1.230 156 P CA -0.986 62.114 63.100 -0.000 0.000 0.788 156 P CB -0.786 30.914 31.700 -0.000 0.000 0.949 157 P HA 0.114 4.534 4.420 -0.000 0.000 0.271 157 P C 0.193 177.493 177.300 -0.000 0.000 1.233 157 P CA -0.126 62.974 63.100 -0.000 0.000 0.789 157 P CB 0.556 32.256 31.700 -0.000 0.000 0.951 158 R N 1.056 121.556 120.500 -0.000 0.000 2.784 158 R HA 0.221 4.561 4.340 -0.000 0.000 0.266 158 R C -1.828 174.472 176.300 -0.000 0.000 1.044 158 R CA -1.292 54.808 56.100 -0.000 0.000 1.151 158 R CB -1.402 28.898 30.300 -0.000 0.000 1.037 158 R HN 0.436 8.706 8.270 -0.000 0.000 0.478 159 P HA 0.078 4.498 4.420 -0.000 0.000 0.266 159 P C -1.933 175.367 177.300 -0.000 0.000 1.193 159 P CA -0.563 62.537 63.100 -0.000 0.000 0.770 159 P CB -0.289 31.411 31.700 -0.000 0.000 0.836 160 P HA 0.000 4.420 4.420 -0.000 0.000 0.000 160 P CA 0.000 63.100 63.100 -0.000 0.000 0.000 160 P CB 0.000 31.700 31.700 -0.000 0.000 0.000