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 1nim_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 4.321 4.320 0.001 0.000 0.191 128 K C 0.000 176.602 176.600 0.003 0.000 0.988 128 K CA 0.000 56.291 56.287 0.006 0.000 0.838 128 K CB 0.000 32.508 32.500 0.013 0.000 1.064 129 c N -0.200 118.398 118.600 -0.003 0.000 2.823 129 c HA 0.041 4.590 4.570 -0.035 0.000 0.284 129 c C -0.847 173.251 174.090 0.013 0.000 1.358 129 c CA 0.738 57.057 56.329 -0.016 0.000 1.697 129 c CB -0.474 42.018 42.510 -0.029 0.000 2.137 129 c HN 0.490 8.720 8.230 -0.001 0.000 0.564 130 T N -2.060 112.508 114.554 0.022 0.000 2.729 130 T HA 0.011 4.402 4.350 0.069 0.000 0.296 130 T C -0.438 174.289 174.700 0.045 0.000 0.928 130 T CA -0.115 62.011 62.100 0.044 0.000 1.045 130 T CB -0.150 68.737 68.868 0.032 0.000 0.902 130 T HN -0.748 7.498 8.240 0.011 0.000 0.500 131 S N 6.317 122.055 115.700 0.063 0.000 2.317 131 S HA -0.195 4.298 4.470 0.040 0.000 0.212 131 S C 0.528 175.149 174.600 0.035 0.000 1.030 131 S CA 1.902 60.132 58.200 0.049 0.000 0.970 131 S CB 0.535 63.770 63.200 0.059 0.000 0.928 131 S HN 0.286 8.842 8.310 0.091 -0.192 0.451 132 D N -0.109 120.312 120.400 0.035 0.000 2.844 132 D HA 0.074 4.726 4.640 0.020 0.000 0.271 132 D C -0.479 175.837 176.300 0.028 0.000 1.386 132 D CA 0.824 54.839 54.000 0.025 0.000 1.053 132 D CB 1.167 41.978 40.800 0.017 0.000 1.107 132 D HN -0.365 8.199 8.370 0.045 -0.167 0.395 133 Q N 0.680 120.500 119.800 0.033 0.000 2.878 133 Q HA 0.241 4.602 4.340 0.034 0.000 0.232 133 Q C -1.917 174.115 176.000 0.053 0.000 0.893 133 Q CA -0.111 55.714 55.803 0.036 0.000 0.742 133 Q CB 1.132 29.884 28.738 0.024 0.000 1.354 133 Q HN -0.191 8.100 8.270 0.034 0.000 0.466 134 D N 6.731 127.177 120.400 0.076 0.000 2.514 134 D HA 0.187 4.903 4.640 0.127 0.000 0.267 134 D C -0.383 175.973 176.300 0.094 0.000 1.165 134 D CA -0.136 53.940 54.000 0.127 0.000 0.958 134 D CB 0.299 41.237 40.800 0.229 0.000 0.992 134 D HN 0.212 8.621 8.370 0.065 0.000 0.506 135 E N 0.775 121.016 120.200 0.069 0.000 2.033 135 E HA -0.246 4.122 4.350 0.030 0.000 0.189 135 E C 1.288 177.917 176.600 0.047 0.000 0.979 135 E CA 2.204 58.630 56.400 0.044 0.000 0.802 135 E CB 0.206 29.925 29.700 0.032 0.000 0.763 135 E HN 0.189 8.589 8.360 0.067 0.000 0.449 136 Q N -1.784 118.057 119.800 0.070 0.000 2.369 136 Q HA -0.148 4.220 4.340 0.046 0.000 0.206 136 Q C -0.328 175.745 176.000 0.122 0.000 0.963 136 Q CA 0.608 56.457 55.803 0.077 0.000 0.894 136 Q CB 0.578 29.361 28.738 0.075 0.000 0.965 136 Q HN 0.196 8.510 8.270 0.074 0.000 0.475 137 F N 0.534 120.484 119.950 -0.000 0.000 2.458 137 F HA 0.074 4.601 4.527 -0.000 0.000 0.336 137 F C -1.929 173.871 175.800 -0.000 0.000 1.114 137 F CA -1.157 56.843 58.000 -0.000 0.000 0.987 137 F CB 1.517 40.517 39.000 -0.000 0.000 1.130 137 F HN -0.796 7.570 8.300 0.202 0.056 0.458 138 I N 2.156 122.280 120.570 -0.743 0.000 2.465 138 I HA 0.609 4.533 4.170 -0.410 0.000 0.291 138 I C -1.916 173.648 176.117 -0.922 0.000 1.014 138 I CA -4.040 56.903 61.300 -0.595 0.000 1.093 138 I CB 1.139 38.971 38.000 -0.281 0.000 1.267 138 I HN -0.027 7.714 8.210 -0.782 0.000 0.431 139 P HA 0.205 4.367 4.420 -0.429 0.000 0.279 139 P C -1.813 175.384 177.300 -0.171 0.000 1.282 139 P CA -1.069 61.831 63.100 -0.334 0.000 0.788 139 P CB 1.132 32.812 31.700 -0.034 0.000 1.139 140 K N -0.020 120.344 120.400 -0.060 0.000 2.228 140 K HA -0.160 4.129 4.320 -0.052 0.000 0.284 140 K C 0.119 176.706 176.600 -0.021 0.000 1.088 140 K CA 0.392 56.659 56.287 -0.033 0.000 0.941 140 K CB -0.723 31.777 32.500 0.000 0.000 1.158 140 K HN 0.194 8.445 8.250 0.001 0.000 0.438 141 G N 4.228 113.008 108.800 -0.034 0.000 2.245 141 G HA2 -0.174 3.773 3.960 -0.021 0.000 0.130 141 G HA3 -0.174 3.779 3.960 -0.012 0.000 0.130 141 G C -0.672 174.209 174.900 -0.032 0.000 1.040 141 G CA -0.479 44.607 45.100 -0.024 0.000 0.713 141 G HN -0.144 8.116 8.290 -0.051 0.000 0.488 142 c N -0.242 118.325 118.600 -0.054 0.000 2.581 142 c HA -0.109 4.427 4.570 -0.057 0.000 0.287 142 c C -0.187 173.881 174.090 -0.037 0.000 1.241 142 c CA 0.827 57.120 56.329 -0.060 0.000 1.747 142 c CB -0.050 42.405 42.510 -0.093 0.000 2.090 142 c HN -0.343 7.848 8.230 -0.066 0.000 0.460 143 S N 0.028 115.707 115.700 -0.034 0.000 2.567 143 S HA 0.119 4.577 4.470 -0.020 0.000 0.262 143 S C -1.758 172.830 174.600 -0.019 0.000 1.237 143 S CA -0.439 57.747 58.200 -0.024 0.000 1.093 143 S CB -1.141 62.044 63.200 -0.024 0.000 1.095 143 S HN 0.047 8.331 8.310 -0.042 0.000 0.489 144 K N 0.000 120.391 120.400 -0.015 0.000 0.000 144 K HA 0.000 4.314 4.320 -0.010 0.000 0.000 144 K CA 0.000 56.281 56.287 -0.011 0.000 0.000 144 K CB 0.000 32.493 32.500 -0.011 0.000 0.000 144 K HN 0.000 8.242 8.250 -0.014 0.000 0.000