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 1ter_1_A DATA FIRST_RESID 1 DATA SEQUENCE ALcNcNRIII PHMcWKKcGK K 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 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 1 A C 0.000 177.585 177.584 0.002 0.000 1.274 1 A CA 0.000 52.037 52.037 0.001 0.000 0.836 1 A CB 0.000 19.003 19.000 0.005 0.000 0.831 2 L N -1.048 120.178 121.223 0.006 0.000 2.235 2 L HA 0.327 4.670 4.340 0.006 0.000 0.260 2 L C 0.222 177.103 176.870 0.018 0.000 1.025 2 L CA -1.073 53.772 54.840 0.009 0.000 0.836 2 L CB 1.549 43.611 42.059 0.006 0.000 1.395 2 L HN -0.006 8.228 8.230 0.007 0.000 0.443 3 c N 1.388 120.001 118.600 0.023 0.000 2.665 3 c HA -0.115 4.481 4.570 0.044 0.000 0.397 3 c C 0.114 174.227 174.090 0.038 0.000 1.395 3 c CA 0.128 56.480 56.329 0.037 0.000 1.462 3 c CB -1.874 40.660 42.510 0.040 0.000 2.323 3 c HN 0.306 8.547 8.230 0.019 0.000 0.617 4 N N 5.755 124.482 118.700 0.045 0.000 2.466 4 N HA -0.031 4.730 4.740 0.036 0.000 0.263 4 N C 0.582 176.127 175.510 0.060 0.000 1.178 4 N CA -0.266 52.812 53.050 0.046 0.000 0.983 4 N CB 0.019 38.533 38.487 0.044 0.000 1.331 4 N HN 0.189 8.599 8.380 0.051 0.000 0.500 5 c N 5.195 123.826 118.600 0.051 0.000 2.526 5 c HA 0.001 4.609 4.570 0.064 0.000 0.286 5 c C -0.272 173.838 174.090 0.034 0.000 1.416 5 c CA 0.600 56.958 56.329 0.048 0.000 1.671 5 c CB -1.947 40.589 42.510 0.043 0.000 1.650 5 c HN 0.432 8.686 8.230 0.041 0.000 0.590 6 N N -2.052 116.668 118.700 0.034 0.000 2.159 6 N HA 0.079 4.831 4.740 0.020 0.000 0.217 6 N C -1.238 174.288 175.510 0.027 0.000 1.223 6 N CA -0.122 52.942 53.050 0.025 0.000 0.896 6 N CB 1.488 39.986 38.487 0.019 0.000 1.064 6 N HN -0.134 8.330 8.380 0.034 -0.064 0.518 7 R N 0.696 121.219 120.500 0.039 0.000 2.514 7 R HA 0.155 4.515 4.340 0.033 0.000 0.301 7 R C -1.538 174.797 176.300 0.058 0.000 0.962 7 R CA -1.052 55.074 56.100 0.044 0.000 0.882 7 R CB 1.461 31.790 30.300 0.048 0.000 1.143 7 R HN -0.228 7.908 8.270 0.047 0.162 0.452 8 I N 2.503 123.100 120.570 0.045 0.000 3.707 8 I HA 0.165 4.358 4.170 0.037 0.000 0.330 8 I C -1.354 174.784 176.117 0.034 0.000 1.572 8 I CA -1.066 60.251 61.300 0.027 0.000 1.104 8 I CB -0.116 37.880 38.000 -0.005 0.000 1.240 8 I HN 0.265 8.502 8.210 0.045 0.000 0.475 9 I N -1.335 119.287 120.570 0.087 0.000 2.517 9 I HA 0.149 4.406 4.170 0.146 0.000 0.289 9 I C -0.468 175.822 176.117 0.287 0.000 1.149 9 I CA -1.880 59.517 61.300 0.163 0.000 1.189 9 I CB -1.323 36.754 38.000 0.128 0.000 1.641 9 I HN -0.511 7.686 8.210 0.089 0.067 0.560 10 I N 0.213 121.014 120.570 0.385 0.000 2.815 10 I HA 0.162 4.488 4.170 0.260 0.000 0.291 10 I C -1.920 174.466 176.117 0.449 0.000 1.209 10 I CA -1.953 59.644 61.300 0.494 0.000 1.431 10 I CB 0.118 38.363 38.000 0.408 0.000 1.351 10 I HN -0.513 7.859 8.210 0.269 0.000 0.585 11 P HA -0.018 4.286 4.420 -0.194 0.000 0.269 11 P C -0.974 176.225 177.300 -0.168 0.000 1.215 11 P CA 0.261 63.320 63.100 -0.069 0.000 0.780 11 P CB 0.697 32.385 31.700 -0.021 0.000 0.898 12 H N 3.752 122.462 119.070 -0.600 0.000 2.827 12 H HA 0.161 3.858 4.556 -1.517 -0.051 0.269 12 H C 0.711 175.776 175.328 -0.438 0.000 1.031 12 H CA 2.456 57.756 56.048 -1.245 0.000 1.202 12 H CB 0.206 28.600 29.762 -2.280 0.000 1.511 12 H HN 0.411 8.410 8.280 -0.468 0.000 0.517 13 M N -0.133 119.461 119.600 -0.010 0.000 2.156 13 M HA -0.111 4.401 4.480 0.054 0.000 0.264 13 M C 2.068 178.407 176.300 0.066 0.000 1.067 13 M CA 2.969 58.289 55.300 0.033 0.000 1.131 13 M CB -1.354 31.252 32.600 0.010 0.000 1.368 13 M HN -0.096 8.143 8.290 -0.085 0.000 0.416 14 c N -1.940 116.698 118.600 0.064 0.000 2.409 14 c HA -0.193 4.430 4.570 0.090 0.000 0.284 14 c C 2.310 176.535 174.090 0.224 0.000 1.354 14 c CA 2.988 59.388 56.329 0.118 0.000 1.787 14 c CB -2.462 40.107 42.510 0.097 0.000 1.900 14 c HN 0.151 8.358 8.230 0.011 0.030 0.520 15 W N 0.289 121.611 121.300 0.037 0.000 2.463 15 W HA -0.324 4.374 4.660 0.008 -0.034 0.316 15 W C 2.097 178.604 176.519 -0.020 0.000 1.170 15 W CA 1.315 58.664 57.345 0.007 0.000 1.355 15 W CB -1.019 28.431 29.460 -0.017 0.000 1.159 15 W HN 0.753 9.001 8.180 0.338 0.134 0.487 16 K N -2.448 118.116 120.400 0.272 0.000 2.519 16 K HA -0.391 3.998 4.320 0.115 0.000 0.196 16 K C 1.558 178.211 176.600 0.088 0.000 1.041 16 K CA 3.138 59.508 56.287 0.137 0.000 0.954 16 K CB -0.310 32.241 32.500 0.085 0.000 0.774 16 K HN -0.132 8.293 8.250 0.292 0.000 0.480 17 K N -3.427 117.034 120.400 0.101 0.000 2.517 17 K HA 0.110 4.478 4.320 0.051 -0.017 0.210 17 K C 0.551 177.186 176.600 0.058 0.000 1.166 17 K CA 0.204 56.529 56.287 0.064 0.000 1.030 17 K CB 0.623 33.155 32.500 0.054 0.000 0.974 17 K HN -0.114 8.227 8.250 0.116 -0.022 0.585 18 c N 0.430 119.075 118.600 0.075 0.000 2.403 18 c HA -0.261 4.337 4.570 0.046 0.000 0.279 18 c C 1.181 175.293 174.090 0.037 0.000 1.269 18 c CA 1.987 58.350 56.329 0.057 0.000 1.774 18 c CB -0.238 42.317 42.510 0.074 0.000 1.993 18 c HN 0.575 8.753 8.230 0.106 0.115 0.496 19 G N -0.927 107.898 108.800 0.043 0.000 2.288 19 G HA2 -0.302 3.837 3.960 0.028 0.000 0.205 19 G HA3 -0.302 3.667 3.960 0.014 0.000 0.205 19 G C -1.492 173.411 174.900 0.004 0.000 1.071 19 G CA -0.112 45.001 45.100 0.023 0.000 0.788 19 G HN -0.046 8.303 8.290 0.068 -0.018 0.491 20 K N -2.103 118.305 120.400 0.014 0.000 1.618 20 K HA 0.182 4.460 4.320 -0.070 0.000 0.282 20 K C -1.262 175.283 176.600 -0.092 0.000 0.754 20 K CA -0.781 55.489 56.287 -0.028 0.000 0.374 20 K CB 2.441 34.941 32.500 0.000 0.000 2.724 20 K HN -0.213 8.008 8.250 0.053 0.060 0.958 21 K N 0.000 120.316 120.400 -0.141 0.000 2.780 21 K HA 0.000 3.873 4.320 -0.745 0.000 0.191 21 K CA 0.000 55.872 56.287 -0.692 0.000 0.838 21 K CB 0.000 31.522 32.500 -1.631 0.000 1.064 21 K HN 0.000 8.250 8.250 0.074 0.044 0.543