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 2jsi_1_A DATA FIRST_RESID 11 DATA SEQUENCE LSGAQYQQHG RAL 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 11 L HA 0.000 4.335 4.340 -0.008 0.000 0.249 11 L C 0.000 176.868 176.870 -0.004 0.000 1.165 11 L CA 0.000 54.836 54.840 -0.007 0.000 0.813 11 L CB 0.000 42.052 42.059 -0.012 0.000 0.961 12 S N 1.204 116.901 115.700 -0.005 0.000 2.789 12 S HA 0.252 4.725 4.470 0.005 0.000 0.286 12 S C -0.148 174.452 174.600 0.001 0.000 1.153 12 S CA 0.562 58.764 58.200 0.002 0.000 1.084 12 S CB 1.026 64.230 63.200 0.006 0.000 1.036 12 S HN 0.199 8.504 8.310 -0.009 0.000 0.484 13 G N 3.960 112.762 108.800 0.004 0.000 3.628 13 G HA2 0.256 4.207 3.960 -0.015 0.000 0.328 13 G HA3 0.256 4.208 3.960 -0.014 0.000 0.328 13 G C -1.147 173.783 174.900 0.051 0.000 1.200 13 G CA -0.311 44.791 45.100 0.003 0.000 1.364 13 G HN 0.327 8.622 8.290 0.008 0.000 0.503 14 A N 2.326 125.182 122.820 0.060 0.000 2.346 14 A HA 0.428 4.807 4.320 0.099 0.000 0.313 14 A C -0.810 176.850 177.584 0.125 0.000 1.140 14 A CA -0.641 51.447 52.037 0.086 0.000 0.826 14 A CB 1.547 20.580 19.000 0.055 0.000 1.332 14 A HN -0.284 7.892 8.150 0.043 0.000 0.457 15 Q N -3.409 116.474 119.800 0.139 0.000 2.360 15 Q HA -0.356 4.081 4.340 0.163 0.000 0.192 15 Q C -1.658 174.515 176.000 0.289 0.000 0.615 15 Q CA 1.082 56.999 55.803 0.191 0.000 1.355 15 Q CB -1.108 27.728 28.738 0.163 0.000 1.324 15 Q HN 0.522 8.857 8.270 0.108 0.000 0.885 16 Y N -1.820 118.534 120.300 0.090 0.000 2.442 16 Y HA 0.003 4.605 4.550 0.086 0.000 0.250 16 Y C -0.300 175.644 175.900 0.075 0.000 1.113 16 Y CA 1.395 59.540 58.100 0.076 0.000 1.273 16 Y CB 0.582 39.064 38.460 0.037 0.000 1.138 16 Y HN -0.117 8.253 8.280 0.291 0.085 0.522 17 Q N -0.401 119.467 119.800 0.113 0.000 2.141 17 Q HA 0.220 4.542 4.340 -0.031 0.000 0.248 17 Q C 0.058 176.064 176.000 0.011 0.000 0.834 17 Q CA -0.085 55.739 55.803 0.035 0.000 1.096 17 Q CB 0.458 29.237 28.738 0.067 0.000 1.189 17 Q HN -0.284 8.077 8.270 0.152 0.000 0.471 18 Q N -2.093 117.713 119.800 0.010 0.000 2.127 18 Q HA 0.090 4.391 4.340 -0.066 0.000 0.222 18 Q C -0.849 175.028 176.000 -0.205 0.000 0.794 18 Q CA 0.095 55.849 55.803 -0.082 0.000 1.010 18 Q CB 1.160 29.840 28.738 -0.096 0.000 1.170 18 Q HN 0.267 8.522 8.270 0.071 0.057 0.479 19 H N -1.764 117.272 119.070 -0.057 0.000 2.874 19 H HA 0.139 4.671 4.556 -0.040 0.000 0.264 19 H C -0.046 175.237 175.328 -0.074 0.000 1.007 19 H CA 0.348 56.359 56.048 -0.062 0.000 1.207 19 H CB 1.324 31.043 29.762 -0.070 0.000 1.487 19 H HN -0.250 8.073 8.280 0.072 0.000 0.505 20 G N 1.226 110.028 108.800 0.002 0.000 2.386 20 G HA2 -0.297 3.635 3.960 -0.047 0.000 0.295 20 G HA3 -0.297 3.649 3.960 -0.024 0.000 0.295 20 G C 0.090 174.971 174.900 -0.032 0.000 0.979 20 G CA 0.856 45.939 45.100 -0.029 0.000 1.193 20 G HN 0.118 8.400 8.290 -0.014 0.000 0.508 21 R N -0.969 119.490 120.500 -0.069 0.000 2.310 21 R HA -0.082 4.233 4.340 -0.041 0.000 0.202 21 R C 0.084 176.337 176.300 -0.079 0.000 0.933 21 R CA 0.684 56.738 56.100 -0.077 0.000 1.054 21 R CB 0.383 30.610 30.300 -0.123 0.000 0.985 21 R HN 0.318 8.520 8.270 -0.113 0.000 0.489 22 A N -1.963 120.810 122.820 -0.077 0.000 3.512 22 A HA -0.137 4.161 4.320 -0.037 0.000 0.183 22 A C -1.161 176.395 177.584 -0.046 0.000 1.313 22 A CA -0.213 51.791 52.037 -0.055 0.000 1.279 22 A CB -0.272 18.695 19.000 -0.055 0.000 0.987 22 A HN -0.357 7.670 8.150 -0.080 0.075 0.455 23 L N 0.000 121.185 121.223 -0.064 0.000 0.000 23 L HA 0.000 4.319 4.340 -0.035 0.000 0.000 23 L CA 0.000 54.819 54.840 -0.035 0.000 0.000 23 L CB 0.000 42.041 42.059 -0.031 0.000 0.000 23 L HN 0.000 8.164 8.230 -0.109 0.000 0.000