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_D 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 0.716 5.136 4.420 -0.000 0.000 0.276 151 P C -2.289 175.011 177.300 -0.000 0.000 1.261 151 P CA -1.068 62.032 63.100 -0.000 0.000 0.800 151 P CB -0.405 31.295 31.700 -0.000 0.000 1.066 152 P HA 0.019 4.439 4.420 -0.000 0.000 0.269 152 P C 0.387 177.687 177.300 -0.000 0.000 1.211 152 P CA -0.019 63.081 63.100 -0.000 0.000 0.781 152 P CB 0.126 31.826 31.700 -0.000 0.000 0.877 153 S N -0.687 115.013 115.700 -0.000 0.000 2.634 153 S HA 0.121 4.591 4.470 -0.000 0.000 0.221 153 S C 0.389 174.989 174.600 -0.000 0.000 0.952 153 S CA -0.299 57.901 58.200 -0.000 0.000 0.930 153 S CB -0.618 62.582 63.200 -0.000 0.000 0.780 153 S HN 0.356 8.666 8.310 -0.000 0.000 0.498 154 N N 2.161 120.861 118.700 -0.000 0.000 2.265 154 N HA 0.464 5.204 4.740 -0.000 0.000 0.300 154 N C -3.169 172.341 175.510 -0.000 0.000 1.148 154 N CA -1.356 51.694 53.050 -0.000 0.000 0.772 154 N CB 1.577 40.064 38.487 -0.000 0.000 1.434 154 N HN 0.068 8.448 8.380 -0.000 0.000 0.481 155 P HA 0.176 4.596 4.420 -0.000 0.000 0.269 155 P C -2.193 175.107 177.300 -0.000 0.000 1.215 155 P CA -0.577 62.523 63.100 -0.000 0.000 0.780 155 P CB -0.337 31.363 31.700 -0.000 0.000 0.898 156 P HA 0.148 4.568 4.420 -0.000 0.000 0.271 156 P C -2.273 175.027 177.300 -0.000 0.000 1.233 156 P CA -0.870 62.230 63.100 -0.000 0.000 0.789 156 P CB -0.922 30.778 31.700 -0.000 0.000 0.951 157 P HA 0.148 4.568 4.420 -0.000 0.000 0.272 157 P C 0.192 177.492 177.300 -0.000 0.000 1.230 157 P CA -0.189 62.911 63.100 -0.000 0.000 0.788 157 P CB 0.567 32.267 31.700 -0.000 0.000 0.949 158 R N 0.992 121.492 120.500 -0.000 0.000 2.827 158 R HA 0.223 4.563 4.340 -0.000 0.000 0.269 158 R C -1.833 174.467 176.300 -0.000 0.000 1.048 158 R CA -1.251 54.849 56.100 -0.000 0.000 1.173 158 R CB -1.542 28.758 30.300 -0.000 0.000 1.070 158 R HN 0.441 8.711 8.270 -0.000 0.000 0.498 159 P HA 0.102 4.522 4.420 -0.000 0.000 0.267 159 P C -1.906 175.394 177.300 -0.000 0.000 1.200 159 P CA -0.598 62.502 63.100 -0.000 0.000 0.772 159 P CB -0.236 31.465 31.700 -0.000 0.000 0.855 160 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