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 3ggz_1_F DATA FIRST_RESID 188 DATA SEQUENCE DDEKEDKLAQ RLRALRG 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 188 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 188 D C 0.000 176.300 176.300 -0.000 0.000 2.045 188 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 188 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 189 D N -2.268 118.132 120.400 -0.000 0.000 1.698 189 D HA -0.012 4.628 4.640 -0.000 0.000 0.570 189 D C 0.958 177.258 176.300 -0.000 0.000 0.983 189 D CA 0.846 54.846 54.000 -0.000 0.000 1.141 189 D CB -0.066 40.734 40.800 -0.000 0.000 1.773 189 D HN 0.327 8.697 8.370 -0.000 0.000 0.504 190 E N 0.574 120.774 120.200 -0.000 0.000 2.482 190 E HA 0.056 4.406 4.350 -0.000 0.000 0.196 190 E C 1.374 177.974 176.600 -0.000 0.000 1.047 190 E CA 0.450 56.850 56.400 -0.000 0.000 0.869 190 E CB 0.297 29.997 29.700 -0.000 0.000 0.836 190 E HN 0.248 8.608 8.360 -0.000 0.000 0.520 191 K N 0.737 121.137 120.400 -0.000 0.000 2.243 191 K HA -0.027 4.293 4.320 -0.000 0.000 0.201 191 K C 1.178 177.778 176.600 -0.000 0.000 1.051 191 K CA 0.584 56.871 56.287 -0.000 0.000 0.970 191 K CB 0.262 32.762 32.500 -0.000 0.000 0.755 191 K HN 0.102 8.352 8.250 -0.000 0.000 0.465 192 E N 0.809 121.009 120.200 -0.000 0.000 2.485 192 E HA -0.072 4.278 4.350 -0.000 0.000 0.194 192 E C 0.203 176.803 176.600 -0.000 0.000 1.098 192 E CA 0.223 56.623 56.400 -0.000 0.000 0.878 192 E CB 0.197 29.898 29.700 -0.000 0.000 0.939 192 E HN 0.276 8.636 8.360 -0.000 0.000 0.503 193 D N 1.753 122.153 120.400 -0.000 0.000 2.096 193 D HA -0.130 4.510 4.640 -0.000 0.000 0.207 193 D C 1.734 178.034 176.300 -0.000 0.000 0.976 193 D CA 1.021 55.021 54.000 -0.000 0.000 0.875 193 D CB 0.211 41.011 40.800 -0.000 0.000 1.009 193 D HN -0.004 8.366 8.370 -0.000 0.000 0.449 194 K N 1.226 121.626 120.400 -0.000 0.000 2.519 194 K HA -0.101 4.219 4.320 -0.000 0.000 0.196 194 K C 2.027 178.627 176.600 -0.000 0.000 1.041 194 K CA 0.322 56.609 56.287 -0.000 0.000 0.954 194 K CB -0.627 31.873 32.500 -0.000 0.000 0.774 194 K HN 0.229 8.479 8.250 -0.000 0.000 0.480 195 L N 1.362 122.585 121.223 -0.000 0.000 1.997 195 L HA -0.203 4.137 4.340 -0.000 0.000 0.216 195 L C 2.205 179.075 176.870 -0.000 0.000 1.074 195 L CA 2.600 57.440 54.840 -0.000 0.000 0.763 195 L CB -0.787 41.272 42.059 -0.000 0.000 0.890 195 L HN 0.233 8.463 8.230 -0.000 0.000 0.434 196 A N -2.294 120.526 122.820 -0.000 0.000 2.115 196 A HA 0.065 4.385 4.320 -0.000 0.000 0.211 196 A C 2.089 179.673 177.584 -0.000 0.000 1.169 196 A CA 0.252 52.289 52.037 -0.000 0.000 0.787 196 A CB -0.284 18.716 19.000 -0.000 0.000 0.858 196 A HN 0.542 8.692 8.150 -0.000 0.000 0.474 197 Q N 0.312 120.112 119.800 -0.000 0.000 2.002 197 Q HA -0.192 4.148 4.340 -0.000 0.000 0.204 197 Q C 2.149 178.149 176.000 -0.000 0.000 0.988 197 Q CA 1.855 57.658 55.803 -0.000 0.000 0.843 197 Q CB -0.366 28.372 28.738 -0.000 0.000 0.908 197 Q HN 0.669 8.939 8.270 -0.000 0.000 0.420 198 R N 0.188 120.688 120.500 -0.000 0.000 2.159 198 R HA -0.084 4.256 4.340 -0.000 0.000 0.237 198 R C 2.425 178.725 176.300 -0.000 0.000 1.131 198 R CA 0.609 56.709 56.100 -0.000 0.000 0.982 198 R CB -0.147 30.153 30.300 -0.000 0.000 0.868 198 R HN 0.206 8.476 8.270 -0.000 0.000 0.453 199 L N 0.229 121.452 121.223 -0.000 0.000 2.027 199 L HA -0.197 4.143 4.340 -0.000 0.000 0.206 199 L C 2.559 179.429 176.870 -0.000 0.000 1.074 199 L CA 1.713 56.553 54.840 -0.000 0.000 0.745 199 L CB -0.536 41.523 42.059 -0.000 0.000 0.898 199 L HN 0.255 8.485 8.230 -0.000 0.000 0.433 200 R N 0.852 121.352 120.500 -0.000 0.000 2.170 200 R HA -0.164 4.176 4.340 -0.000 0.000 0.242 200 R C 2.042 178.342 176.300 -0.000 0.000 1.145 200 R CA 1.469 57.569 56.100 -0.000 0.000 0.984 200 R CB -0.564 29.736 30.300 -0.000 0.000 0.869 200 R HN 0.282 8.552 8.270 -0.000 0.000 0.455 201 A N 1.120 123.940 122.820 -0.000 0.000 1.935 201 A HA 0.070 4.390 4.320 -0.000 0.000 0.214 201 A C 2.034 179.618 177.584 -0.000 0.000 1.178 201 A CA 0.495 52.532 52.037 -0.000 0.000 0.640 201 A CB -0.201 18.799 19.000 -0.000 0.000 0.825 201 A HN 0.235 8.385 8.150 -0.000 0.000 0.447 202 L N 0.564 121.787 121.223 -0.000 0.000 2.189 202 L HA -0.235 4.105 4.340 -0.000 0.000 0.214 202 L C 2.693 179.563 176.870 -0.000 0.000 1.097 202 L CA 2.373 57.213 54.840 -0.000 0.000 0.764 202 L CB -0.542 41.517 42.059 -0.000 0.000 0.900 202 L HN 0.642 8.872 8.230 -0.000 0.000 0.436 203 R N -1.747 118.753 120.500 -0.000 0.000 2.123 203 R HA 0.455 4.795 4.340 -0.000 0.000 0.209 203 R C 0.883 177.183 176.300 -0.000 0.000 1.078 203 R CA 0.778 56.878 56.100 -0.000 0.000 1.028 203 R CB -0.028 30.272 30.300 -0.000 0.000 0.939 203 R HN 0.192 8.462 8.270 -0.000 0.000 0.463 204 G N 0.000 108.800 108.800 -0.000 0.000 0.000 204 G HA2 0.000 3.960 3.960 -0.000 0.000 0.000 204 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 204 G CA 0.000 45.100 45.100 -0.000 0.000 0.000 204 G HN 0.000 8.290 8.290 -0.000 0.000 0.000