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 2k58_1_B DATA FIRST_RESID 1 DATA SEQUENCE RRKPLFYTIN LIIPCVLITS LAILVFYLPS DCGEK 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 R HA 0.000 4.364 4.340 0.040 0.000 0.208 1 R C 0.000 176.332 176.300 0.053 0.000 0.893 1 R CA 0.000 56.123 56.100 0.039 0.000 0.921 1 R CB 0.000 30.330 30.300 0.050 0.000 0.687 2 R N 1.574 122.123 120.500 0.082 0.000 2.568 2 R HA 0.257 4.628 4.340 0.052 0.000 0.206 2 R C -0.632 175.709 176.300 0.067 0.000 1.178 2 R CA -0.644 55.499 56.100 0.071 0.000 1.040 2 R CB 0.547 30.898 30.300 0.085 0.000 1.562 2 R HN 0.271 8.611 8.270 0.117 0.000 0.512 3 K N 0.247 120.683 120.400 0.060 0.000 2.258 3 K HA 0.109 4.454 4.320 0.042 0.000 0.264 3 K C -1.520 175.117 176.600 0.061 0.000 1.007 3 K CA -1.606 54.710 56.287 0.049 0.000 0.941 3 K CB -0.902 31.619 32.500 0.035 0.000 0.966 3 K HN 0.078 8.363 8.250 0.059 0.000 0.480 4 P HA -0.136 4.320 4.420 0.059 0.000 0.267 4 P C -1.279 176.060 177.300 0.065 0.000 1.201 4 P CA 0.277 63.409 63.100 0.053 0.000 0.775 4 P CB 0.054 31.776 31.700 0.037 0.000 0.854 5 L N -1.222 120.051 121.223 0.083 0.000 2.827 5 L HA -0.315 4.128 4.340 0.171 0.000 0.637 5 L C -1.453 175.588 176.870 0.285 0.000 1.007 5 L CA 0.479 55.415 54.840 0.161 0.000 1.336 5 L CB -1.389 40.730 42.059 0.100 0.000 1.826 5 L HN 0.351 8.620 8.230 0.065 0.000 0.871 6 F N -3.586 116.251 119.950 -0.188 0.000 2.144 6 F HA -0.327 3.887 4.527 -0.523 0.000 0.487 6 F C -1.150 174.545 175.800 -0.176 0.000 1.250 6 F CA 0.285 58.113 58.000 -0.287 0.000 1.572 6 F CB -0.751 38.143 39.000 -0.176 0.000 2.498 6 F HN -0.095 8.231 8.300 0.042 0.000 0.729 7 Y N 0.968 121.308 120.300 0.066 0.000 3.041 7 Y HA 0.181 4.764 4.550 0.055 0.000 0.506 7 Y C 0.500 176.430 175.900 0.050 0.000 1.418 7 Y CA -1.769 56.356 58.100 0.042 0.000 2.086 7 Y CB 0.186 38.645 38.460 -0.002 0.000 1.717 7 Y HN -0.160 7.439 8.280 -1.134 0.000 0.695 8 T N 1.077 115.904 114.554 0.455 0.000 2.888 8 T HA -0.036 4.418 4.350 0.173 0.000 0.301 8 T C 0.515 175.375 174.700 0.267 0.000 1.001 8 T CA -0.171 62.072 62.100 0.238 0.000 1.147 8 T CB 0.170 69.091 68.868 0.088 0.000 0.931 8 T HN -0.213 8.273 8.240 0.411 0.000 0.541 9 I N 8.667 129.337 120.570 0.167 0.000 2.546 9 I HA -0.055 4.214 4.170 0.166 0.000 0.275 9 I C -0.477 175.701 176.117 0.102 0.000 1.032 9 I CA -1.767 59.616 61.300 0.139 0.000 2.040 9 I CB -3.078 34.985 38.000 0.105 0.000 1.464 9 I HN 0.395 8.685 8.210 0.134 0.000 0.865 10 N N 5.569 124.334 118.700 0.109 0.000 3.193 10 N HA -0.051 4.717 4.740 0.046 0.000 0.312 10 N C -0.663 174.880 175.510 0.055 0.000 1.261 10 N CA 0.324 53.411 53.050 0.062 0.000 1.208 10 N CB -1.554 36.954 38.487 0.036 0.000 1.471 10 N HN 0.025 8.425 8.380 0.160 0.076 0.548 11 L N -4.349 116.906 121.223 0.052 0.000 3.717 11 L HA -0.403 3.960 4.340 0.039 0.000 0.414 11 L C -0.081 176.813 176.870 0.040 0.000 1.228 11 L CA 0.186 55.050 54.840 0.039 0.000 0.918 11 L CB -2.009 40.064 42.059 0.024 0.000 1.865 11 L HN 0.123 8.307 8.230 0.057 0.080 0.922 12 I N 0.332 120.936 120.570 0.058 0.000 2.252 12 I HA -0.328 3.859 4.170 0.028 0.000 0.245 12 I C 1.131 177.262 176.117 0.025 0.000 1.102 12 I CA 2.483 63.805 61.300 0.036 0.000 1.385 12 I CB -0.154 37.856 38.000 0.018 0.000 1.064 12 I HN -0.054 8.185 8.210 0.078 0.018 0.414 13 I N -0.281 120.324 120.570 0.058 0.000 2.076 13 I HA -0.262 3.956 4.170 0.080 0.000 0.237 13 I C -0.551 175.581 176.117 0.024 0.000 1.059 13 I CA 5.737 67.073 61.300 0.059 0.000 1.317 13 I CB -3.145 34.893 38.000 0.064 0.000 1.037 13 I HN -0.108 8.146 8.210 0.073 0.000 0.398 14 P HA -0.223 4.196 4.420 -0.001 0.000 0.215 14 P C 1.632 178.926 177.300 -0.011 0.000 1.153 14 P CA 2.858 65.959 63.100 0.002 0.000 0.853 14 P CB -0.902 30.801 31.700 0.005 0.000 0.788 15 C N -1.560 117.735 119.300 -0.008 0.000 2.413 15 C HA -0.344 4.101 4.460 -0.026 0.000 0.276 15 C C 2.015 176.982 174.990 -0.038 0.000 1.236 15 C CA 3.583 62.588 59.018 -0.022 0.000 1.735 15 C CB -1.528 26.205 27.740 -0.013 0.000 2.031 15 C HN -0.586 7.635 8.230 0.003 0.010 0.474 16 V N 1.200 121.094 119.914 -0.034 0.000 2.295 16 V HA -0.478 3.606 4.120 -0.061 0.000 0.246 16 V C 1.920 177.986 176.094 -0.047 0.000 1.049 16 V CA 5.279 67.552 62.300 -0.045 0.000 1.024 16 V CB -0.092 31.711 31.823 -0.033 0.000 0.648 16 V HN 0.216 8.394 8.190 -0.020 0.000 0.447 17 L N -0.482 120.723 121.223 -0.031 0.000 1.989 17 L HA -0.379 3.941 4.340 -0.034 0.000 0.211 17 L C 2.149 178.984 176.870 -0.057 0.000 1.071 17 L CA 3.985 58.804 54.840 -0.035 0.000 0.749 17 L CB -0.625 41.423 42.059 -0.019 0.000 0.890 17 L HN 0.076 8.296 8.230 -0.017 0.000 0.431 18 I N -1.670 118.864 120.570 -0.059 0.000 2.208 18 I HA -0.641 3.482 4.170 -0.079 0.000 0.245 18 I C 2.022 178.059 176.117 -0.134 0.000 1.097 18 I CA 4.514 65.764 61.300 -0.083 0.000 1.363 18 I CB -0.493 37.467 38.000 -0.066 0.000 1.051 18 I HN 0.577 8.650 8.210 -0.045 0.110 0.413 19 T N 2.142 116.621 114.554 -0.125 0.000 2.708 19 T HA -0.475 3.753 4.350 -0.204 0.000 0.266 19 T C 2.139 176.726 174.700 -0.189 0.000 1.037 19 T CA 5.380 67.381 62.100 -0.164 0.000 1.146 19 T CB -0.347 68.446 68.868 -0.125 0.000 0.865 19 T HN 0.137 8.321 8.240 -0.094 0.000 0.435 20 S N 2.117 117.734 115.700 -0.137 0.000 2.353 20 S HA -0.264 4.122 4.470 -0.141 0.000 0.222 20 S C 2.074 176.596 174.600 -0.130 0.000 1.035 20 S CA 3.222 61.348 58.200 -0.124 0.000 1.025 20 S CB -0.430 62.722 63.200 -0.079 0.000 0.902 20 S HN 0.175 8.310 8.310 -0.109 0.110 0.440 21 L N 0.037 121.189 121.223 -0.117 0.000 2.012 21 L HA -0.415 3.885 4.340 -0.067 0.000 0.210 21 L C 1.851 178.623 176.870 -0.163 0.000 1.073 21 L CA 3.069 57.848 54.840 -0.102 0.000 0.748 21 L CB -0.725 41.287 42.059 -0.078 0.000 0.891 21 L HN 0.177 8.343 8.230 -0.106 0.000 0.431 22 A N 0.155 122.791 122.820 -0.307 0.000 1.851 22 A HA -0.367 3.548 4.320 -0.675 0.000 0.216 22 A C 1.965 179.224 177.584 -0.541 0.000 1.195 22 A CA 3.292 54.922 52.037 -0.678 0.000 0.622 22 A CB -0.790 17.653 19.000 -0.929 0.000 0.831 22 A HN 0.375 8.362 8.150 -0.271 0.000 0.444 23 I N -1.697 118.649 120.570 -0.374 0.000 2.264 23 I HA -0.412 3.650 4.170 -0.180 0.000 0.248 23 I C 2.441 178.526 176.117 -0.054 0.000 1.111 23 I CA 2.229 63.364 61.300 -0.276 0.000 1.382 23 I CB -1.709 36.007 38.000 -0.474 0.000 1.060 23 I HN 0.236 8.222 8.210 -0.372 0.000 0.418 24 L N 0.404 121.591 121.223 -0.060 0.000 2.012 24 L HA -0.351 4.004 4.340 0.026 0.000 0.210 24 L C 1.668 178.599 176.870 0.101 0.000 1.073 24 L CA 3.638 58.489 54.840 0.018 0.000 0.748 24 L CB -0.289 41.765 42.059 -0.009 0.000 0.891 24 L HN 0.042 8.118 8.230 -0.120 0.081 0.431 25 V N -2.008 117.984 119.914 0.131 0.000 2.346 25 V HA -0.462 3.754 4.120 0.160 0.000 0.244 25 V C 2.012 178.331 176.094 0.375 0.000 1.037 25 V CA 4.452 66.889 62.300 0.227 0.000 1.029 25 V CB -0.013 31.961 31.823 0.252 0.000 0.663 25 V HN -0.207 7.940 8.190 0.057 0.077 0.454 26 F N -1.036 118.984 119.950 0.118 0.000 2.075 26 F HA -0.274 4.320 4.527 0.113 0.000 0.297 26 F C 1.589 177.536 175.800 0.246 0.000 1.113 26 F CA 3.470 61.578 58.000 0.181 0.000 1.218 26 F CB -0.689 38.459 39.000 0.247 0.000 0.984 26 F HN 0.594 9.110 8.300 0.563 0.123 0.472 27 Y N -5.755 114.672 120.300 0.211 0.000 2.314 27 Y HA -0.106 4.501 4.550 0.095 0.000 0.294 27 Y C 0.084 176.028 175.900 0.073 0.000 1.119 27 Y CA 1.055 59.220 58.100 0.109 0.000 1.179 27 Y CB 0.865 39.374 38.460 0.083 0.000 1.025 27 Y HN -0.176 8.369 8.280 0.655 0.127 0.541 28 L N -0.775 120.592 121.223 0.240 0.000 3.671 28 L HA -0.222 4.368 4.340 0.121 -0.177 0.609 28 L C -1.920 175.017 176.870 0.111 0.000 1.251 28 L CA -0.381 54.541 54.840 0.138 0.000 0.934 28 L CB -0.455 41.663 42.059 0.099 0.000 1.496 28 L HN -0.644 7.658 8.230 0.272 0.091 0.854 29 P HA 0.093 4.567 4.420 0.091 0.000 0.232 29 P C -1.314 176.019 177.300 0.054 0.000 1.738 29 P CA -0.278 62.872 63.100 0.084 0.000 0.948 29 P CB -1.774 29.971 31.700 0.074 0.000 1.943 30 S N 0.966 116.695 115.700 0.049 0.000 2.580 30 S HA -0.013 4.476 4.470 0.032 0.000 0.274 30 S C 0.872 175.489 174.600 0.028 0.000 1.329 30 S CA -0.594 57.627 58.200 0.035 0.000 1.036 30 S CB 1.337 64.556 63.200 0.032 0.000 0.919 30 S HN -0.099 8.157 8.310 0.055 0.087 0.515 31 D N 4.055 124.468 120.400 0.022 0.000 2.848 31 D HA 0.007 4.659 4.640 0.020 0.000 0.232 31 D C -0.887 175.422 176.300 0.016 0.000 1.107 31 D CA 0.834 54.845 54.000 0.018 0.000 1.020 31 D CB -1.710 39.099 40.800 0.015 0.000 1.148 31 D HN 0.404 8.787 8.370 0.021 0.000 0.453 32 C N -0.553 118.757 119.300 0.016 0.000 3.006 32 C HA 0.158 4.624 4.460 0.011 0.000 0.359 32 C C -1.136 173.861 174.990 0.012 0.000 1.103 32 C CA -1.032 57.993 59.018 0.013 0.000 1.286 32 C CB 3.371 31.118 27.740 0.012 0.000 1.694 32 C HN 0.305 8.467 8.230 0.020 0.080 0.511 33 G N 6.144 114.950 108.800 0.009 0.000 3.882 33 G HA2 -0.020 3.945 3.960 0.008 0.000 0.283 33 G HA3 -0.020 3.944 3.960 0.006 0.000 0.283 33 G C -0.162 174.740 174.900 0.003 0.000 1.283 33 G CA 0.042 45.146 45.100 0.006 0.000 1.402 33 G HN 0.326 8.621 8.290 0.008 0.000 0.618 34 E N 0.316 120.518 120.200 0.003 0.000 2.190 34 E HA -0.113 4.237 4.350 -0.001 0.000 0.191 34 E C 0.153 176.751 176.600 -0.004 0.000 0.978 34 E CA 0.273 56.673 56.400 0.000 0.000 0.839 34 E CB -0.132 29.569 29.700 0.001 0.000 0.787 34 E HN 0.010 8.302 8.360 0.006 0.071 0.473 35 K N 0.000 120.398 120.400 -0.003 0.000 0.000 35 K HA 0.000 4.312 4.320 -0.014 0.000 0.000 35 K CA 0.000 56.281 56.287 -0.011 0.000 0.000 35 K CB 0.000 32.495 32.500 -0.009 0.000 0.000 35 K HN 0.000 8.251 8.250 0.001 0.000 0.000