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 1paj_1_A DATA FIRST_RESID 128 DATA SEQUENCE KcTSDQDEQF IPKGcSK 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 128 K HA 0.000 4.308 4.320 -0.020 0.000 0.191 128 K C 0.000 176.578 176.600 -0.037 0.000 0.988 128 K CA 0.000 56.276 56.287 -0.018 0.000 0.838 128 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 129 c N -0.295 118.280 118.600 -0.042 0.000 4.666 129 c HA -0.057 4.454 4.570 -0.097 0.000 0.295 129 c C 0.274 174.336 174.090 -0.047 0.000 1.271 129 c CA 0.936 57.228 56.329 -0.062 0.000 1.825 129 c CB 0.428 42.908 42.510 -0.051 0.000 2.116 129 c HN 0.551 8.763 8.230 -0.031 0.000 0.453 130 T N -5.002 109.538 114.554 -0.025 0.000 3.250 130 T HA 0.397 4.945 4.350 0.001 -0.198 0.391 130 T C -1.064 173.638 174.700 0.002 0.000 1.502 130 T CA -1.219 60.876 62.100 -0.007 0.000 1.320 130 T CB -0.440 68.424 68.868 -0.008 0.000 1.102 130 T HN -0.136 8.089 8.240 -0.025 0.000 0.610 131 S N 4.516 120.222 115.700 0.010 0.000 6.091 131 S HA -0.072 4.405 4.470 0.013 0.000 0.111 131 S C 0.442 175.055 174.600 0.021 0.000 1.151 131 S CA 0.873 59.080 58.200 0.012 0.000 1.412 131 S CB 0.884 64.087 63.200 0.006 0.000 2.012 131 S HN -0.146 8.173 8.310 0.015 0.000 0.574 132 D N 3.107 123.522 120.400 0.024 0.000 2.197 132 D HA 0.044 4.701 4.640 0.028 0.000 0.212 132 D C 0.860 177.192 176.300 0.054 0.000 0.963 132 D CA 2.113 56.132 54.000 0.032 0.000 0.864 132 D CB 0.215 41.030 40.800 0.025 0.000 1.009 132 D HN 0.202 8.582 8.370 0.017 0.000 0.479 133 Q N -0.082 119.761 119.800 0.072 0.000 2.620 133 Q HA 0.072 4.499 4.340 0.145 0.000 0.333 133 Q C -1.135 174.977 176.000 0.187 0.000 1.017 133 Q CA -1.015 54.875 55.803 0.145 0.000 0.962 133 Q CB -1.229 27.603 28.738 0.157 0.000 1.297 133 Q HN 0.066 8.365 8.270 0.048 0.000 0.419 134 D N -1.975 118.496 120.400 0.119 0.000 10.847 134 D HA -0.369 4.315 4.640 0.072 0.000 0.350 134 D C 0.529 176.881 176.300 0.087 0.000 3.129 134 D CA 1.097 55.163 54.000 0.108 0.000 2.659 134 D CB 1.099 41.983 40.800 0.140 0.000 1.194 134 D HN -0.762 7.563 8.370 0.085 0.096 0.939 135 E N 1.146 121.382 120.200 0.061 0.000 2.122 135 E HA -0.228 4.138 4.350 0.027 0.000 0.190 135 E C 0.165 176.797 176.600 0.052 0.000 0.977 135 E CA 1.922 58.347 56.400 0.041 0.000 0.820 135 E CB -0.183 29.533 29.700 0.027 0.000 0.770 135 E HN 0.380 8.775 8.360 0.057 0.000 0.462 136 Q N -1.171 118.674 119.800 0.074 0.000 2.431 136 Q HA -0.069 4.309 4.340 0.065 0.000 0.210 136 Q C -1.316 174.788 176.000 0.173 0.000 0.958 136 Q CA 0.217 56.073 55.803 0.089 0.000 0.957 136 Q CB -0.170 28.609 28.738 0.068 0.000 1.007 136 Q HN 0.128 8.538 8.270 0.075 -0.095 0.511 137 F N -1.355 118.595 119.950 -0.000 0.000 2.581 137 F HA 0.144 4.671 4.527 -0.000 0.000 0.311 137 F C -2.445 173.355 175.800 -0.000 0.000 1.113 137 F CA -1.845 56.155 58.000 -0.000 0.000 0.935 137 F CB 2.797 41.797 39.000 -0.000 0.000 1.232 137 F HN -0.933 7.347 8.300 0.164 0.119 0.445 138 I N 0.627 120.821 120.570 -0.627 0.000 2.530 138 I HA 0.741 4.649 4.170 -0.435 0.000 0.297 138 I C -2.207 173.208 176.117 -1.170 0.000 1.011 138 I CA -3.840 57.081 61.300 -0.632 0.000 1.107 138 I CB 1.379 39.202 38.000 -0.295 0.000 1.285 138 I HN -0.041 7.801 8.210 -0.613 0.000 0.436 139 P HA 0.245 4.242 4.420 -0.705 0.000 0.293 139 P C -1.599 175.564 177.300 -0.228 0.000 1.304 139 P CA -1.161 61.650 63.100 -0.482 0.000 0.767 139 P CB 0.918 32.548 31.700 -0.117 0.000 1.247 140 K N -1.953 118.413 120.400 -0.057 0.000 2.480 140 K HA 0.004 4.297 4.320 -0.045 0.000 0.241 140 K C -0.552 176.036 176.600 -0.020 0.000 1.261 140 K CA 0.402 56.675 56.287 -0.023 0.000 1.193 140 K CB -1.817 30.699 32.500 0.025 0.000 1.598 140 K HN 0.237 8.500 8.250 0.022 0.000 0.278 141 G N 0.603 109.376 108.800 -0.044 0.000 4.109 141 G HA2 -0.130 3.818 3.960 -0.020 0.000 0.191 141 G HA3 -0.130 3.816 3.960 -0.024 0.000 0.191 141 G C -0.373 174.501 174.900 -0.043 0.000 1.163 141 G CA 0.523 45.604 45.100 -0.032 0.000 0.953 141 G HN -0.007 8.134 8.290 -0.077 0.103 0.502 142 c N 2.115 120.674 118.600 -0.068 0.000 2.786 142 c HA -0.131 4.409 4.570 -0.050 0.000 0.290 142 c C 0.794 174.850 174.090 -0.057 0.000 1.244 142 c CA 1.023 57.313 56.329 -0.066 0.000 1.764 142 c CB -0.249 42.203 42.510 -0.096 0.000 2.097 142 c HN -0.071 8.104 8.230 -0.091 0.000 0.456 143 S N 2.180 117.839 115.700 -0.069 0.000 2.448 143 S HA -0.021 4.420 4.470 -0.047 0.000 0.279 143 S C -0.710 173.866 174.600 -0.039 0.000 1.195 143 S CA 1.447 59.614 58.200 -0.054 0.000 1.051 143 S CB 0.056 63.218 63.200 -0.063 0.000 0.948 143 S HN 0.154 8.407 8.310 -0.095 0.000 0.493 144 K N 0.000 120.382 120.400 -0.029 0.000 0.000 144 K HA 0.000 4.309 4.320 -0.019 0.000 0.000 144 K CA 0.000 56.274 56.287 -0.021 0.000 0.000 144 K CB 0.000 32.489 32.500 -0.019 0.000 0.000 144 K HN 0.000 8.232 8.250 -0.030 0.000 0.000