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 1ty4_1_D DATA FIRST_RESID 48 DATA SEQUENCE SSIGYEIGSK LAAXCDDFDA QXXSYSA 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 48 S HA 0.000 nan 4.470 nan 0.000 0.327 48 S C 0.000 174.619 174.600 0.032 0.000 1.055 48 S CA 0.000 58.215 58.200 0.024 0.000 1.107 48 S CB 0.000 63.221 63.200 0.034 0.000 0.593 49 S N -0.120 115.608 115.700 0.047 0.000 2.580 49 S HA -0.244 4.226 4.470 -0.000 0.000 0.251 49 S C 0.898 175.555 174.600 0.095 0.000 1.281 49 S CA 1.829 60.073 58.200 0.072 0.000 1.558 49 S CB -1.786 61.436 63.200 0.037 0.000 1.996 49 S HN 0.929 nan 8.310 nan 0.000 0.656 50 I N 1.893 122.502 120.570 0.065 0.000 2.406 50 I HA 0.218 4.388 4.170 -0.000 0.000 0.249 50 I C 2.259 178.408 176.117 0.053 0.000 1.122 50 I CA 2.079 63.410 61.300 0.052 0.000 1.431 50 I CB -1.052 36.966 38.000 0.030 0.000 1.087 50 I HN 0.414 nan 8.210 nan 0.000 0.424 51 G N -0.808 108.029 108.800 0.062 0.000 2.422 51 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.218 51 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.218 51 G C 1.724 176.666 174.900 0.071 0.000 1.146 51 G CA 0.995 46.127 45.100 0.053 0.000 0.769 51 G HN 0.468 nan 8.290 nan 0.000 0.547 52 Y N 1.168 121.468 120.300 -0.001 0.000 2.163 52 Y HA -0.083 4.467 4.550 0.000 0.000 0.288 52 Y C 2.679 178.579 175.900 0.001 0.000 1.136 52 Y CA 2.070 60.170 58.100 -0.000 0.000 1.147 52 Y CB -0.281 38.179 38.460 0.000 0.000 0.987 52 Y HN 0.366 nan 8.280 nan 0.000 0.509 53 E N 0.208 120.420 120.200 0.020 0.000 2.038 53 E HA -0.246 4.104 4.350 -0.000 0.000 0.195 53 E C 2.178 178.712 176.600 -0.110 0.000 1.000 53 E CA 2.174 58.542 56.400 -0.054 0.000 0.803 53 E CB -0.420 29.300 29.700 0.034 0.000 0.750 53 E HN 0.614 nan 8.360 nan 0.000 0.448 54 I N 0.665 121.197 120.570 -0.062 0.000 2.226 54 I HA -0.190 3.980 4.170 -0.000 0.000 0.245 54 I C 2.589 178.649 176.117 -0.094 0.000 1.100 54 I CA 1.158 62.422 61.300 -0.059 0.000 1.374 54 I CB -0.600 37.381 38.000 -0.031 0.000 1.057 54 I HN 0.279 nan 8.210 nan 0.000 0.413 55 G N -0.077 108.650 108.800 -0.121 0.000 2.422 55 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.218 55 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.218 55 G C 1.767 176.547 174.900 -0.200 0.000 1.146 55 G CA 0.977 45.994 45.100 -0.138 0.000 0.769 55 G HN 0.352 nan 8.290 nan 0.000 0.547 56 S N 0.280 115.783 115.700 -0.328 0.000 2.383 56 S HA -0.036 4.434 4.470 -0.000 0.000 0.227 56 S C 2.259 176.763 174.600 -0.159 0.000 1.026 56 S CA 1.262 59.275 58.200 -0.311 0.000 0.981 56 S CB -0.111 62.820 63.200 -0.447 0.000 0.818 56 S HN 0.449 nan 8.310 nan 0.000 0.472 57 K N 0.626 120.952 120.400 -0.124 0.000 2.103 57 K HA 0.047 4.367 4.320 -0.000 0.000 0.204 57 K C 1.989 178.557 176.600 -0.053 0.000 1.052 57 K CA 0.684 56.929 56.287 -0.070 0.000 0.945 57 K CB -0.250 32.218 32.500 -0.052 0.000 0.722 57 K HN 0.163 nan 8.250 nan 0.000 0.443 58 L N 1.137 122.323 121.223 -0.063 0.000 2.141 58 L HA -0.023 4.317 4.340 -0.000 0.000 0.209 58 L C 2.128 178.972 176.870 -0.044 0.000 1.094 58 L CA 1.452 56.262 54.840 -0.049 0.000 0.763 58 L CB -0.588 41.439 42.059 -0.054 0.000 0.908 58 L HN 0.094 nan 8.230 nan 0.000 0.437 59 A N -0.007 122.779 122.820 -0.057 0.000 1.902 59 A HA 0.152 4.472 4.320 -0.000 0.000 0.217 59 A C 1.699 179.271 177.584 -0.020 0.000 1.181 59 A CA 1.016 53.028 52.037 -0.042 0.000 0.623 59 A CB -1.156 17.808 19.000 -0.059 0.000 0.818 59 A HN 0.530 nan 8.150 nan 0.000 0.443 63 D N 2.041 122.481 120.400 0.066 0.000 2.178 63 D HA -0.093 4.547 4.640 -0.000 0.000 0.202 63 D C 1.280 177.628 176.300 0.080 0.000 0.974 63 D CA 1.442 55.480 54.000 0.063 0.000 0.841 63 D CB -0.220 40.601 40.800 0.035 0.000 0.953 63 D HN 0.562 nan 8.370 nan 0.000 0.478 64 D N -0.204 120.248 120.400 0.087 0.000 2.149 64 D HA -0.108 4.532 4.640 -0.000 0.000 0.201 64 D C 1.858 178.220 176.300 0.103 0.000 0.972 64 D CA 0.291 54.335 54.000 0.074 0.000 0.835 64 D CB -0.380 40.459 40.800 0.065 0.000 0.966 64 D HN 0.184 nan 8.370 nan 0.000 0.476 65 F N 1.574 121.533 119.950 0.015 0.000 2.102 65 F HA -0.195 4.332 4.527 0.000 0.000 0.298 65 F C 2.089 177.911 175.800 0.036 0.000 1.105 65 F CA 1.598 59.613 58.000 0.026 0.000 1.239 65 F CB -0.014 38.997 39.000 0.018 0.000 0.991 65 F HN -0.162 nan 8.300 nan 0.000 0.474 66 D N -0.141 120.420 120.400 0.269 0.000 2.104 66 D HA -0.214 4.426 4.640 -0.000 0.000 0.194 66 D C 2.226 178.574 176.300 0.080 0.000 0.994 66 D CA 1.475 55.578 54.000 0.172 0.000 0.830 66 D CB -0.267 40.609 40.800 0.127 0.000 0.959 66 D HN 0.292 nan 8.370 nan 0.000 0.452 67 A N 0.016 122.866 122.820 0.049 0.000 1.908 67 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 67 A C 1.605 179.174 177.584 -0.025 0.000 1.181 67 A CA 1.054 53.096 52.037 0.009 0.000 0.627 67 A CB -0.673 18.327 19.000 0.001 0.000 0.818 67 A HN 0.421 nan 8.150 nan 0.000 0.445 72 Y N 2.573 122.856 120.300 -0.028 0.000 2.445 72 Y HA 0.352 4.902 4.550 -0.000 0.000 0.247 72 Y C 1.199 177.090 175.900 -0.015 0.000 1.129 72 Y CA 0.181 58.267 58.100 -0.024 0.000 1.251 72 Y CB 0.892 39.336 38.460 -0.027 0.000 1.176 72 Y HN 0.533 nan 8.280 nan 0.000 0.522 73 S N 0.980 116.729 115.700 0.081 0.000 3.455 73 S HA 0.615 5.085 4.470 -0.000 0.000 0.288 73 S C 0.137 174.752 174.600 0.025 0.000 1.231 73 S CA -0.167 58.065 58.200 0.053 0.000 1.031 73 S CB -0.304 62.914 63.200 0.030 0.000 1.570 73 S HN 0.267 nan 8.310 nan 0.000 0.519 74 A N 0.000 122.845 122.820 0.041 0.000 2.254 74 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 74 A CA 0.000 52.048 52.037 0.018 0.000 0.836 74 A CB 0.000 18.997 19.000 -0.006 0.000 0.831 74 A HN 0.000 nan 8.150 nan 0.000 0.486