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 2flk_1_B DATA FIRST_RESID 202 DATA SEQUENCE QDQVDDLLDS LGF 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 202 Q HA 0.000 nan 4.340 nan 0.000 0.214 202 Q C 0.000 176.007 176.000 0.011 0.000 1.003 202 Q CA 0.000 55.809 55.803 0.010 0.000 1.022 202 Q CB 0.000 28.743 28.738 0.008 0.000 1.108 203 D N 0.757 121.163 120.400 0.009 0.000 2.117 203 D HA -0.154 4.486 4.640 0.000 0.000 0.197 203 D C 1.398 177.705 176.300 0.011 0.000 0.987 203 D CA 1.558 55.563 54.000 0.009 0.000 0.829 203 D CB 0.227 41.031 40.800 0.007 0.000 0.961 203 D HN 0.465 nan 8.370 nan 0.000 0.460 204 Q N 0.418 120.224 119.800 0.011 0.000 2.046 204 Q HA -0.070 4.270 4.340 0.000 0.000 0.200 204 Q C 2.550 178.561 176.000 0.017 0.000 0.975 204 Q CA 0.682 56.492 55.803 0.012 0.000 0.836 204 Q CB -0.026 28.718 28.738 0.010 0.000 0.896 204 Q HN 0.100 nan 8.270 nan 0.000 0.428 205 V N 1.799 121.724 119.914 0.019 0.000 2.287 205 V HA -0.286 3.834 4.120 0.000 0.000 0.248 205 V C 1.398 177.512 176.094 0.033 0.000 1.053 205 V CA 2.223 64.539 62.300 0.027 0.000 1.027 205 V CB -0.544 31.293 31.823 0.024 0.000 0.646 205 V HN 0.326 nan 8.190 nan 0.000 0.447 206 D N -0.155 120.261 120.400 0.026 0.000 2.144 206 D HA -0.140 4.500 4.640 0.000 0.000 0.199 206 D C 1.915 178.230 176.300 0.027 0.000 0.984 206 D CA 1.257 55.274 54.000 0.028 0.000 0.834 206 D CB -0.291 40.521 40.800 0.020 0.000 0.955 206 D HN 0.449 nan 8.370 nan 0.000 0.465 207 D N -0.186 120.225 120.400 0.019 0.000 2.149 207 D HA -0.089 4.551 4.640 0.000 0.000 0.201 207 D C 2.104 178.410 176.300 0.011 0.000 0.972 207 D CA 0.225 54.232 54.000 0.012 0.000 0.835 207 D CB -0.241 40.563 40.800 0.007 0.000 0.966 207 D HN 0.146 nan 8.370 nan 0.000 0.476 208 L N 0.885 122.119 121.223 0.019 0.000 2.017 208 L HA -0.107 4.233 4.340 0.000 0.000 0.208 208 L C 2.187 179.073 176.870 0.028 0.000 1.073 208 L CA 1.410 56.261 54.840 0.019 0.000 0.745 208 L CB -0.714 41.366 42.059 0.034 0.000 0.894 208 L HN -0.032 nan 8.230 nan 0.000 0.432 209 L N -0.491 120.773 121.223 0.068 0.000 2.012 209 L HA -0.249 4.091 4.340 0.000 0.000 0.210 209 L C 2.336 179.239 176.870 0.055 0.000 1.073 209 L CA 1.547 56.461 54.840 0.122 0.000 0.748 209 L CB -0.912 41.231 42.059 0.139 0.000 0.891 209 L HN 0.329 nan 8.230 nan 0.000 0.431 210 D N -0.511 119.906 120.400 0.029 0.000 2.117 210 D HA -0.141 4.499 4.640 0.000 0.000 0.197 210 D C 2.389 178.670 176.300 -0.030 0.000 0.987 210 D CA 1.464 55.467 54.000 0.006 0.000 0.829 210 D CB -0.082 40.722 40.800 0.008 0.000 0.961 210 D HN 0.182 nan 8.370 nan 0.000 0.460 211 S N 0.399 116.076 115.700 -0.039 0.000 2.382 211 S HA -0.046 4.424 4.470 0.000 0.000 0.228 211 S C 2.094 176.625 174.600 -0.116 0.000 1.027 211 S CA 0.499 58.662 58.200 -0.061 0.000 0.991 211 S CB -0.104 63.067 63.200 -0.047 0.000 0.823 211 S HN 0.260 nan 8.310 nan 0.000 0.469 212 L N 0.488 121.602 121.223 -0.181 0.000 2.492 212 L HA 0.168 4.508 4.340 0.000 0.000 0.223 212 L C 1.672 178.262 176.870 -0.467 0.000 1.132 212 L CA 0.475 55.093 54.840 -0.370 0.000 0.850 212 L CB -0.543 41.179 42.059 -0.561 0.000 0.966 212 L HN 0.518 nan 8.230 nan 0.000 0.454 213 G N -0.730 107.916 108.800 -0.257 0.000 2.132 213 G HA2 -0.263 3.697 3.960 0.000 0.000 0.234 213 G HA3 -0.263 3.697 3.960 0.000 0.000 0.234 213 G C 0.055 174.941 174.900 -0.023 0.000 0.989 213 G CA -0.361 44.650 45.100 -0.148 0.000 0.676 213 G HN 0.082 nan 8.290 nan 0.000 0.522 214 F N 0.000 119.950 119.950 -0.000 0.000 0.000 214 F HA 0.000 4.527 4.527 -0.000 0.000 0.000 214 F CA 0.000 58.000 58.000 -0.000 0.000 0.000 214 F CB 0.000 39.000 39.000 -0.000 0.000 0.000 214 F HN 0.000 nan 8.300 nan 0.000 0.000