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 1alf_1_A DATA FIRST_RESID 1 DATA SEQUENCE SAKMREWFSE TFQKVKEKL 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 S HA 0.000 4.483 4.470 0.022 0.000 0.327 1 S C 0.000 174.618 174.600 0.029 0.000 1.055 1 S CA 0.000 58.212 58.200 0.021 0.000 1.107 1 S CB 0.000 63.210 63.200 0.016 0.000 0.593 2 A N 1.835 124.679 122.820 0.039 0.000 2.770 2 A HA 0.148 4.502 4.320 0.057 0.000 0.295 2 A C -1.016 176.613 177.584 0.075 0.000 1.256 2 A CA -0.087 51.985 52.037 0.059 0.000 0.870 2 A CB 1.127 20.164 19.000 0.062 0.000 1.451 2 A HN 0.082 8.253 8.150 0.036 0.000 0.505 3 K N 1.607 122.042 120.400 0.058 0.000 2.166 3 K HA -0.023 4.340 4.320 0.071 0.000 0.201 3 K C 1.005 177.654 176.600 0.080 0.000 1.052 3 K CA 2.037 58.355 56.287 0.052 0.000 0.969 3 K CB 0.288 32.786 32.500 -0.003 0.000 0.761 3 K HN 0.336 8.610 8.250 0.040 0.000 0.459 4 M N -2.442 117.203 119.600 0.075 0.000 2.516 4 M HA 0.037 4.554 4.480 0.061 0.000 0.259 4 M C 1.449 177.950 176.300 0.334 0.000 1.146 4 M CA 2.169 57.539 55.300 0.116 0.000 1.122 4 M CB 0.020 32.617 32.600 -0.007 0.000 1.341 4 M HN -0.210 8.113 8.290 0.056 0.000 0.478 5 R N 0.213 120.869 120.500 0.260 0.000 2.062 5 R HA -0.217 4.364 4.340 0.401 0.000 0.226 5 R C 2.064 178.529 176.300 0.275 0.000 1.125 5 R CA 3.833 60.100 56.100 0.279 0.000 0.966 5 R CB -0.364 30.024 30.300 0.147 0.000 0.861 5 R HN 0.127 8.499 8.270 0.169 0.000 0.433 6 E N -1.393 118.936 120.200 0.216 0.000 2.153 6 E HA -0.299 4.130 4.350 0.132 0.000 0.194 6 E C 2.036 178.786 176.600 0.250 0.000 0.988 6 E CA 2.511 59.021 56.400 0.183 0.000 0.811 6 E CB -0.515 29.268 29.700 0.139 0.000 0.746 6 E HN -0.499 7.972 8.360 0.185 0.000 0.466 7 W N -0.250 121.111 121.300 0.101 0.000 2.467 7 W HA -0.249 4.458 4.660 0.078 0.000 0.275 7 W C 0.506 177.113 176.519 0.147 0.000 1.239 7 W CA 1.985 59.386 57.345 0.093 0.000 1.266 7 W CB 0.077 29.568 29.460 0.052 0.000 1.112 7 W HN -0.834 7.591 8.180 0.429 0.012 0.576 8 F N -1.243 118.875 119.950 0.280 0.000 2.161 8 F HA -0.423 4.118 4.527 0.024 0.000 0.300 8 F C 1.535 177.273 175.800 -0.104 0.000 1.089 8 F CA 1.783 59.828 58.000 0.075 0.000 1.282 8 F CB 0.210 39.290 39.000 0.133 0.000 1.010 8 F HN -0.723 7.719 8.300 0.626 0.234 0.485 9 S N -2.224 113.612 115.700 0.227 0.000 2.406 9 S HA -0.311 4.245 4.470 0.144 0.000 0.228 9 S C 1.331 175.940 174.600 0.015 0.000 1.020 9 S CA 3.543 61.808 58.200 0.107 0.000 0.965 9 S CB -0.366 62.867 63.200 0.054 0.000 0.798 9 S HN -0.604 7.844 8.310 0.246 0.010 0.488 10 E N -3.192 116.941 120.200 -0.111 0.000 2.445 10 E HA -0.014 4.261 4.350 -0.123 0.000 0.189 10 E C -0.203 176.111 176.600 -0.476 0.000 1.069 10 E CA 0.296 56.559 56.400 -0.229 0.000 0.871 10 E CB -0.476 29.114 29.700 -0.184 0.000 0.991 10 E HN -0.601 7.603 8.360 -0.065 0.117 0.481 11 T N -0.409 113.827 114.554 -0.531 0.000 3.026 11 T HA 0.087 4.038 4.350 -0.665 0.000 0.245 11 T C 0.245 174.824 174.700 -0.203 0.000 1.004 11 T CA 2.466 64.173 62.100 -0.654 0.000 1.069 11 T CB 1.198 69.297 68.868 -1.283 0.000 1.005 11 T HN -0.537 7.304 8.240 -0.299 0.220 0.472 12 F N 2.691 122.537 119.950 -0.173 0.000 2.163 12 F HA -0.193 4.303 4.527 -0.052 0.000 0.297 12 F C 0.635 176.396 175.800 -0.064 0.000 1.094 12 F CA 3.116 61.085 58.000 -0.051 0.000 1.290 12 F CB 0.602 39.640 39.000 0.063 0.000 1.017 12 F HN -0.558 7.814 8.300 0.120 0.000 0.483 13 Q N -2.740 117.064 119.800 0.007 0.000 2.378 13 Q HA -0.214 4.045 4.340 -0.136 0.000 0.205 13 Q C 2.275 178.206 176.000 -0.114 0.000 0.954 13 Q CA 2.637 58.394 55.803 -0.076 0.000 0.901 13 Q CB -0.595 28.135 28.738 -0.014 0.000 0.981 13 Q HN -0.662 7.662 8.270 0.090 0.000 0.483 14 K N -0.818 119.502 120.400 -0.133 0.000 2.288 14 K HA -0.154 4.105 4.320 -0.101 0.000 0.201 14 K C 1.433 177.959 176.600 -0.122 0.000 1.048 14 K CA 2.139 58.350 56.287 -0.127 0.000 0.956 14 K CB -0.651 31.753 32.500 -0.160 0.000 0.746 14 K HN 0.173 8.184 8.250 -0.141 0.154 0.461 15 V N -0.889 118.929 119.914 -0.159 0.000 2.535 15 V HA -0.307 3.745 4.120 -0.114 0.000 0.246 15 V C 1.437 177.425 176.094 -0.177 0.000 1.045 15 V CA 3.318 65.521 62.300 -0.162 0.000 1.058 15 V CB 0.254 31.961 31.823 -0.193 0.000 0.689 15 V HN -0.838 7.089 8.190 -0.184 0.153 0.461 16 K N -0.713 119.552 120.400 -0.225 0.000 2.217 16 K HA -0.229 3.980 4.320 -0.186 0.000 0.202 16 K C 1.547 178.076 176.600 -0.118 0.000 1.051 16 K CA 2.867 59.039 56.287 -0.192 0.000 0.952 16 K CB -0.434 31.928 32.500 -0.229 0.000 0.736 16 K HN -0.683 7.324 8.250 -0.260 0.087 0.453 17 E N -1.813 118.326 120.200 -0.102 0.000 2.208 17 E HA -0.193 4.120 4.350 -0.061 0.000 0.193 17 E C 1.137 177.702 176.600 -0.059 0.000 0.988 17 E CA 2.223 58.581 56.400 -0.069 0.000 0.828 17 E CB 0.135 29.798 29.700 -0.061 0.000 0.763 17 E HN -0.458 7.804 8.360 -0.120 0.026 0.478 18 K N -2.517 117.843 120.400 -0.066 0.000 2.103 18 K HA -0.159 4.137 4.320 -0.040 0.000 0.204 18 K C 0.710 177.282 176.600 -0.047 0.000 1.052 18 K CA 0.947 57.203 56.287 -0.051 0.000 0.945 18 K CB 0.269 32.739 32.500 -0.051 0.000 0.722 18 K HN -0.429 7.629 8.250 -0.084 0.142 0.443 19 L N 0.000 121.188 121.223 -0.059 0.000 2.949 19 L HA 0.000 4.314 4.340 -0.044 0.000 0.249 19 L CA 0.000 54.809 54.840 -0.051 0.000 0.813 19 L CB 0.000 42.021 42.059 -0.063 0.000 0.961 19 L HN 0.000 8.168 8.230 -0.075 0.017 0.502