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 1sn9_1_B DATA FIRST_RESID 201 DATA SEQUENCE YRIXSYDFXD ELAKLLRQAX G 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 201 Y HA 0.000 nan 4.550 nan 0.000 0.201 201 Y C 0.000 176.001 175.900 0.168 0.000 1.272 201 Y CA 0.000 58.174 58.100 0.124 0.000 1.940 201 Y CB 0.000 38.562 38.460 0.170 0.000 1.050 202 R N 2.508 123.114 120.500 0.177 0.000 2.832 202 R HA 0.869 5.209 4.340 0.000 0.000 0.271 202 R C -0.786 175.610 176.300 0.159 0.000 0.996 202 R CA -1.040 55.172 56.100 0.187 0.000 0.977 202 R CB 2.740 33.102 30.300 0.103 0.000 1.168 202 R HN 0.447 nan 8.270 nan 0.000 0.482 206 Y N 3.957 124.290 120.300 0.054 0.000 2.480 206 Y HA 0.452 5.002 4.550 -0.000 0.000 0.341 206 Y C 0.075 176.040 175.900 0.108 0.000 1.031 206 Y CA -0.097 58.050 58.100 0.079 0.000 1.295 206 Y CB 0.579 39.097 38.460 0.097 0.000 1.162 206 Y HN 0.189 nan 8.280 nan 0.000 0.523 207 D N 7.690 127.999 120.400 -0.152 0.000 2.508 207 D HA -0.016 4.624 4.640 0.000 0.000 0.224 207 D C -0.056 176.239 176.300 -0.009 0.000 1.171 207 D CA 0.074 54.053 54.000 -0.035 0.000 1.006 207 D CB -0.707 40.044 40.800 -0.081 0.000 1.073 207 D HN 0.479 nan 8.370 nan 0.000 0.513 211 E N 0.623 120.703 120.200 -0.199 0.000 2.110 211 E HA -0.106 4.244 4.350 0.000 0.000 0.193 211 E C 2.052 178.520 176.600 -0.220 0.000 0.988 211 E CA 0.772 57.046 56.400 -0.211 0.000 0.804 211 E CB 0.043 29.602 29.700 -0.236 0.000 0.745 211 E HN 0.365 nan 8.360 nan 0.000 0.458 212 L N 1.051 122.074 121.223 -0.334 0.000 2.056 212 L HA -0.017 4.323 4.340 0.000 0.000 0.207 212 L C 2.255 179.023 176.870 -0.170 0.000 1.078 212 L CA 1.894 56.545 54.840 -0.316 0.000 0.749 212 L CB -0.768 41.022 42.059 -0.449 0.000 0.901 212 L HN 0.018 nan 8.230 nan 0.000 0.433 213 A N -0.376 122.363 122.820 -0.135 0.000 1.908 213 A HA -0.281 4.039 4.320 0.000 0.000 0.218 213 A C 2.336 179.877 177.584 -0.071 0.000 1.181 213 A CA 2.214 54.201 52.037 -0.082 0.000 0.627 213 A CB -0.570 18.396 19.000 -0.056 0.000 0.818 213 A HN 0.505 nan 8.150 nan 0.000 0.445 214 K N -0.865 119.488 120.400 -0.079 0.000 2.097 214 K HA -0.045 4.275 4.320 0.000 0.000 0.206 214 K C 1.753 178.320 176.600 -0.056 0.000 1.049 214 K CA 1.256 57.505 56.287 -0.063 0.000 0.933 214 K CB -0.317 32.142 32.500 -0.068 0.000 0.717 214 K HN 0.357 nan 8.250 nan 0.000 0.442 215 L N 0.614 121.796 121.223 -0.068 0.000 2.056 215 L HA -0.156 4.184 4.340 0.000 0.000 0.207 215 L C 1.988 178.831 176.870 -0.044 0.000 1.078 215 L CA 1.378 56.187 54.840 -0.052 0.000 0.749 215 L CB -0.347 41.674 42.059 -0.064 0.000 0.901 215 L HN 0.129 nan 8.230 nan 0.000 0.433 216 L N -1.012 120.181 121.223 -0.051 0.000 2.079 216 L HA -0.223 4.117 4.340 0.000 0.000 0.210 216 L C 2.787 179.639 176.870 -0.030 0.000 1.081 216 L CA 1.168 55.985 54.840 -0.038 0.000 0.752 216 L CB -0.591 41.444 42.059 -0.041 0.000 0.896 216 L HN 0.265 nan 8.230 nan 0.000 0.433 217 R N 0.197 120.678 120.500 -0.032 0.000 2.090 217 R HA -0.163 4.178 4.340 0.000 0.000 0.228 217 R C 2.176 178.463 176.300 -0.022 0.000 1.110 217 R CA 1.479 57.564 56.100 -0.025 0.000 0.973 217 R CB -0.165 30.119 30.300 -0.026 0.000 0.869 217 R HN 0.453 nan 8.270 nan 0.000 0.440 218 Q N 0.109 119.895 119.800 -0.024 0.000 2.119 218 Q HA 0.001 4.341 4.340 0.000 0.000 0.201 218 Q C 0.594 176.585 176.000 -0.015 0.000 0.972 218 Q CA 1.061 56.853 55.803 -0.018 0.000 0.847 218 Q CB -0.000 28.727 28.738 -0.019 0.000 0.903 218 Q HN 0.357 nan 8.270 nan 0.000 0.433 221 G N 0.000 108.794 108.800 -0.010 0.000 5.446 221 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 221 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 221 G CA 0.000 45.095 45.100 -0.009 0.000 0.502 221 G HN 0.000 nan 8.290 nan 0.000 0.925