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 2jfa_1_P DATA FIRST_RESID 1 DATA SEQUENCE DAFQLRQLIL RGLQD 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.346 176.300 0.076 0.000 2.045 1 D CA 0.000 54.050 54.000 0.083 0.000 0.868 1 D CB 0.000 40.830 40.800 0.049 0.000 0.688 2 A N -0.651 122.228 122.820 0.098 0.000 1.997 2 A HA 0.455 4.774 4.320 -0.000 0.000 0.212 2 A C 1.757 179.411 177.584 0.117 0.000 1.178 2 A CA 1.545 53.632 52.037 0.084 0.000 0.698 2 A CB -0.432 18.612 19.000 0.074 0.000 0.842 2 A HN 0.895 nan 8.150 nan 0.000 0.458 3 F N 0.548 120.498 119.950 -0.000 0.000 2.317 3 F HA 0.117 4.644 4.527 -0.000 0.000 0.293 3 F C 2.508 178.308 175.800 -0.000 0.000 1.085 3 F CA 1.762 59.762 58.000 -0.000 0.000 1.390 3 F CB -0.432 38.568 39.000 -0.000 0.000 1.077 3 F HN 0.287 nan 8.300 nan 0.000 0.517 4 Q N 1.067 120.960 119.800 0.153 0.000 2.364 4 Q HA -0.034 4.306 4.340 -0.000 0.000 0.207 4 Q C 1.880 177.835 176.000 -0.075 0.000 0.970 4 Q CA 1.556 57.374 55.803 0.025 0.000 0.888 4 Q CB -1.138 27.689 28.738 0.149 0.000 0.951 4 Q HN 0.644 nan 8.270 nan 0.000 0.469 5 L N 0.009 121.197 121.223 -0.058 0.000 2.023 5 L HA 0.069 4.408 4.340 -0.000 0.000 0.205 5 L C 2.498 179.307 176.870 -0.102 0.000 1.073 5 L CA 2.359 57.164 54.840 -0.057 0.000 0.745 5 L CB -0.455 41.589 42.059 -0.025 0.000 0.900 5 L HN 0.423 nan 8.230 nan 0.000 0.435 6 R N -1.172 119.241 120.500 -0.145 0.000 2.096 6 R HA -0.138 4.202 4.340 -0.000 0.000 0.235 6 R C 2.217 178.395 176.300 -0.203 0.000 1.127 6 R CA 1.364 57.369 56.100 -0.157 0.000 0.968 6 R CB -0.090 30.116 30.300 -0.156 0.000 0.861 6 R HN 0.512 nan 8.270 nan 0.000 0.440 7 Q N 0.313 119.919 119.800 -0.323 0.000 2.046 7 Q HA -0.159 4.181 4.340 -0.000 0.000 0.200 7 Q C 2.190 178.097 176.000 -0.155 0.000 0.975 7 Q CA 0.973 56.604 55.803 -0.287 0.000 0.836 7 Q CB -0.235 28.246 28.738 -0.429 0.000 0.896 7 Q HN 0.267 nan 8.270 nan 0.000 0.428 8 L N 0.832 121.979 121.223 -0.128 0.000 2.042 8 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 8 L C 2.222 179.056 176.870 -0.061 0.000 1.076 8 L CA 1.413 56.210 54.840 -0.072 0.000 0.749 8 L CB -0.472 41.557 42.059 -0.050 0.000 0.893 8 L HN 0.152 nan 8.230 nan 0.000 0.432 9 I N -1.768 118.762 120.570 -0.067 0.000 2.226 9 I HA -0.316 3.854 4.170 -0.000 0.000 0.245 9 I C 2.316 178.401 176.117 -0.052 0.000 1.100 9 I CA 0.968 62.236 61.300 -0.052 0.000 1.374 9 I CB -0.255 37.715 38.000 -0.050 0.000 1.057 9 I HN 0.227 nan 8.210 nan 0.000 0.413 10 L N 0.936 122.118 121.223 -0.069 0.000 1.989 10 L HA -0.272 4.068 4.340 -0.000 0.000 0.211 10 L C 3.117 179.959 176.870 -0.046 0.000 1.071 10 L CA 2.514 57.318 54.840 -0.060 0.000 0.749 10 L CB -0.738 41.275 42.059 -0.077 0.000 0.890 10 L HN 0.190 nan 8.230 nan 0.000 0.431 11 R N -0.303 120.168 120.500 -0.049 0.000 2.081 11 R HA -0.057 4.283 4.340 -0.000 0.000 0.235 11 R C 2.218 178.502 176.300 -0.026 0.000 1.131 11 R CA 1.564 57.644 56.100 -0.034 0.000 0.960 11 R CB -2.383 27.898 30.300 -0.032 0.000 0.856 11 R HN 0.581 nan 8.270 nan 0.000 0.436 12 G N 0.558 109.342 108.800 -0.027 0.000 2.450 12 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.220 12 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.220 12 G C 1.706 176.595 174.900 -0.018 0.000 1.130 12 G CA 0.958 46.045 45.100 -0.021 0.000 0.760 12 G HN 0.448 nan 8.290 nan 0.000 0.557 13 L N -0.636 120.575 121.223 -0.021 0.000 2.095 13 L HA 0.017 4.357 4.340 -0.000 0.000 0.204 13 L C 2.878 179.739 176.870 -0.015 0.000 1.080 13 L CA 0.837 55.666 54.840 -0.018 0.000 0.759 13 L CB -0.225 41.822 42.059 -0.020 0.000 0.914 13 L HN 0.220 nan 8.230 nan 0.000 0.439 14 Q N -0.897 118.893 119.800 -0.017 0.000 2.444 14 Q HA 0.009 4.349 4.340 -0.000 0.000 0.206 14 Q C -0.427 175.566 176.000 -0.011 0.000 0.948 14 Q CA 0.263 56.058 55.803 -0.013 0.000 0.946 14 Q CB 0.402 29.132 28.738 -0.014 0.000 1.027 14 Q HN 0.374 nan 8.270 nan 0.000 0.513 15 D N 0.000 120.393 120.400 -0.011 0.000 0.000 15 D HA 0.000 4.640 4.640 -0.000 0.000 0.000 15 D CA 0.000 53.995 54.000 -0.009 0.000 0.000 15 D CB 0.000 40.795 40.800 -0.009 0.000 0.000 15 D HN 0.000 nan 8.370 nan 0.000 0.000