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 2btx_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRYYESSLKS YPD 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 M HA 0.000 4.164 4.480 -0.526 0.000 0.227 1 M C 0.000 175.999 176.300 -0.502 0.000 1.140 1 M CA 0.000 55.087 55.300 -0.355 0.000 0.988 1 M CB 0.000 32.474 32.600 -0.209 0.000 1.302 2 R N 0.711 120.740 120.500 -0.785 0.000 2.781 2 R HA 0.295 4.093 4.340 -0.902 0.000 0.268 2 R C -2.061 173.834 176.300 -0.674 0.000 1.047 2 R CA -1.161 54.555 56.100 -0.640 0.000 0.925 2 R CB 4.265 34.579 30.300 0.023 0.000 1.246 2 R HN -0.134 7.302 8.270 -1.390 0.000 0.456 3 Y N -2.480 117.876 120.300 0.095 0.000 2.883 3 Y HA 0.199 4.835 4.550 0.144 0.000 0.385 3 Y C -0.887 175.170 175.900 0.262 0.000 1.067 3 Y CA -0.959 57.226 58.100 0.142 0.000 1.682 3 Y CB -1.588 36.905 38.460 0.056 0.000 1.606 3 Y HN 0.341 8.428 8.280 -0.321 0.000 0.508 4 Y N 2.659 123.133 120.300 0.290 0.000 2.153 4 Y HA -0.276 4.378 4.550 0.174 0.000 0.383 4 Y C 1.536 177.534 175.900 0.162 0.000 1.281 4 Y CA 0.203 58.430 58.100 0.211 0.000 1.804 4 Y CB 1.537 40.119 38.460 0.203 0.000 1.546 4 Y HN -0.441 8.174 8.280 0.701 0.085 0.694 5 E N -0.160 120.115 120.200 0.125 0.000 2.296 5 E HA -0.036 4.353 4.350 0.066 0.000 0.196 5 E C -0.439 176.226 176.600 0.109 0.000 1.143 5 E CA 1.328 57.772 56.400 0.073 0.000 1.145 5 E CB -0.954 28.736 29.700 -0.018 0.000 1.215 5 E HN 0.395 8.738 8.360 -0.029 0.000 0.447 6 S N -2.434 113.352 115.700 0.144 0.000 2.976 6 S HA 0.080 4.575 4.470 0.042 0.000 0.252 6 S C -0.656 173.946 174.600 0.002 0.000 0.940 6 S CA 0.214 58.444 58.200 0.051 0.000 1.283 6 S CB 0.470 63.685 63.200 0.024 0.000 1.194 6 S HN 0.078 8.419 8.310 0.224 0.103 0.662 7 S N -0.272 115.489 115.700 0.100 0.000 2.701 7 S HA 0.020 4.555 4.470 0.109 0.000 0.267 7 S C -2.242 172.588 174.600 0.384 0.000 1.034 7 S CA 0.716 59.008 58.200 0.153 0.000 0.867 7 S CB 0.611 63.724 63.200 -0.145 0.000 1.123 7 S HN -0.615 7.805 8.310 0.183 0.000 0.470 8 L N -0.458 121.000 121.223 0.393 0.000 2.966 8 L HA 0.228 4.755 4.340 0.310 0.000 0.262 8 L C -1.060 175.903 176.870 0.155 0.000 1.068 8 L CA 0.559 55.569 54.840 0.282 0.000 1.004 8 L CB 1.970 44.144 42.059 0.192 0.000 1.629 8 L HN 0.239 8.676 8.230 0.345 0.000 0.542 9 K N 1.244 121.750 120.400 0.176 0.000 2.378 9 K HA -0.113 4.219 4.320 0.019 0.000 0.288 9 K C -0.202 176.291 176.600 -0.179 0.000 1.057 9 K CA 0.202 56.516 56.287 0.045 0.000 0.971 9 K CB -0.437 32.127 32.500 0.106 0.000 0.975 9 K HN -0.263 8.139 8.250 0.253 0.000 0.475 10 S N 4.423 119.926 115.700 -0.328 0.000 3.225 10 S HA -0.306 3.623 4.470 -0.902 0.000 0.378 10 S C -0.117 174.238 174.600 -0.407 0.000 1.190 10 S CA 1.316 59.186 58.200 -0.551 0.000 1.104 10 S CB -0.298 62.724 63.200 -0.295 0.000 0.795 10 S HN 0.311 8.504 8.310 -0.196 0.000 0.517 11 Y N 4.309 124.551 120.300 -0.096 0.000 2.334 11 Y HA 0.287 4.804 4.550 -0.056 0.000 0.328 11 Y C -1.194 174.657 175.900 -0.082 0.000 1.130 11 Y CA -4.150 53.904 58.100 -0.076 0.000 1.163 11 Y CB -0.376 38.037 38.460 -0.078 0.000 1.207 11 Y HN -0.219 7.016 8.280 -1.742 0.000 0.471 12 P HA -0.114 4.296 4.420 -0.017 0.000 0.213 12 P C -0.867 176.446 177.300 0.023 0.000 1.169 12 P CA 0.955 64.064 63.100 0.015 0.000 0.885 12 P CB 0.744 32.450 31.700 0.010 0.000 0.779 13 D N 0.000 120.419 120.400 0.032 0.000 0.000 13 D HA 0.000 4.642 4.640 0.003 0.000 0.000 13 D CA 0.000 54.002 54.000 0.004 0.000 0.000 13 D CB 0.000 40.794 40.800 -0.009 0.000 0.000 13 D HN 0.000 8.395 8.370 0.042 0.000 0.000