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 2khb_1_A DATA FIRST_RESID 1 DATA SEQUENCE GLPVcGETcV GGTcNTPGcT cSWPVcTRN 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.898 174.900 -0.003 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 2 L N 2.895 124.116 121.223 -0.003 0.000 2.361 2 L HA 0.255 4.592 4.340 -0.005 0.000 0.278 2 L C -1.861 175.007 176.870 -0.004 0.000 1.113 2 L CA -1.427 53.410 54.840 -0.004 0.000 0.849 2 L CB 0.547 42.604 42.059 -0.004 0.000 1.155 2 L HN -0.149 8.079 8.230 -0.003 0.000 0.452 3 P HA 0.123 4.541 4.420 -0.004 0.000 0.271 3 P C -0.171 177.126 177.300 -0.005 0.000 1.220 3 P CA -0.444 62.653 63.100 -0.005 0.000 0.768 3 P CB 0.772 32.467 31.700 -0.008 0.000 0.848 4 V N 1.488 121.400 119.914 -0.004 0.000 2.379 4 V HA -0.233 3.884 4.120 -0.004 0.000 0.245 4 V C 0.367 176.458 176.094 -0.005 0.000 1.044 4 V CA 1.543 63.841 62.300 -0.003 0.000 1.036 4 V CB 0.491 32.313 31.823 -0.002 0.000 0.664 4 V HN 0.135 8.323 8.190 -0.003 0.000 0.453 5 c N -1.187 117.410 118.600 -0.005 0.000 2.351 5 c HA 0.102 4.668 4.570 -0.006 0.000 0.359 5 c C 0.101 174.184 174.090 -0.011 0.000 1.193 5 c CA 0.230 56.555 56.329 -0.006 0.000 2.270 5 c CB 1.084 43.592 42.510 -0.003 0.000 2.369 5 c HN -0.416 7.812 8.230 -0.004 0.000 0.553 6 G N 0.353 109.144 108.800 -0.015 0.000 4.802 6 G HA2 0.033 3.978 3.960 -0.025 0.000 0.238 6 G HA3 0.033 3.980 3.960 -0.021 0.000 0.238 6 G C -1.163 173.719 174.900 -0.029 0.000 0.974 6 G CA 0.249 45.335 45.100 -0.023 0.000 0.798 6 G HN 0.329 8.611 8.290 -0.013 0.000 0.301 7 E N 1.229 121.414 120.200 -0.025 0.000 2.338 7 E HA 0.112 4.444 4.350 -0.030 0.000 0.272 7 E C -0.237 176.337 176.600 -0.044 0.000 1.029 7 E CA -0.754 55.629 56.400 -0.028 0.000 0.872 7 E CB 0.308 29.998 29.700 -0.016 0.000 1.015 7 E HN -0.410 7.939 8.360 -0.018 0.000 0.417 8 T N 1.427 115.945 114.554 -0.060 0.000 2.799 8 T HA -0.058 4.358 4.350 -0.123 -0.140 0.296 8 T C 0.106 174.757 174.700 -0.081 0.000 0.947 8 T CA -0.261 61.780 62.100 -0.100 0.000 1.141 8 T CB -0.143 68.655 68.868 -0.118 0.000 0.891 8 T HN 0.235 8.444 8.240 -0.052 0.000 0.533 9 c N 8.692 127.234 118.600 -0.097 0.000 2.271 9 c HA 0.353 5.114 4.570 0.019 -0.180 0.364 9 c C 1.413 175.506 174.090 0.004 0.000 1.337 9 c CA -1.613 54.710 56.329 -0.010 0.000 1.753 9 c CB -2.286 40.255 42.510 0.053 0.000 2.123 9 c HN 0.140 8.245 8.230 -0.140 0.041 0.577 10 V N 3.394 123.248 119.914 -0.101 0.000 2.343 10 V HA -0.367 3.581 4.120 -0.287 0.000 0.247 10 V C 1.054 177.309 176.094 0.268 0.000 1.051 10 V CA 3.573 65.852 62.300 -0.034 0.000 1.036 10 V CB 0.028 31.799 31.823 -0.087 0.000 0.654 10 V HN 0.197 8.201 8.190 -0.119 0.114 0.451 11 G N -4.152 104.736 108.800 0.147 0.000 3.383 11 G HA2 0.082 4.138 3.960 0.160 0.000 0.251 11 G HA3 0.082 4.095 3.960 0.089 0.000 0.251 11 G C -0.197 174.781 174.900 0.131 0.000 1.203 11 G CA -0.869 44.313 45.100 0.136 0.000 0.852 11 G HN -0.080 8.248 8.290 0.078 0.008 0.531 12 G N -0.432 108.482 108.800 0.190 0.000 2.338 12 G HA2 -0.356 3.721 3.960 0.194 0.000 0.296 12 G HA3 -0.356 3.671 3.960 0.112 0.000 0.296 12 G C -0.745 174.208 174.900 0.088 0.000 1.040 12 G CA 0.902 46.090 45.100 0.146 0.000 1.004 12 G HN -0.460 7.804 8.290 0.281 0.194 0.509 13 T N -2.280 112.320 114.554 0.077 0.000 2.889 13 T HA 0.129 4.505 4.350 0.044 0.000 0.315 13 T C -2.099 172.622 174.700 0.035 0.000 1.291 13 T CA -1.020 61.108 62.100 0.047 0.000 1.028 13 T CB 1.648 70.537 68.868 0.037 0.000 1.235 13 T HN -0.641 7.651 8.240 0.088 0.000 0.491 14 c N 4.296 122.911 118.600 0.026 0.000 2.547 14 c HA 0.448 5.026 4.570 0.013 0.000 0.313 14 c C -0.154 173.942 174.090 0.011 0.000 1.191 14 c CA -0.728 55.611 56.329 0.017 0.000 1.474 14 c CB 2.239 44.761 42.510 0.018 0.000 2.081 14 c HN 0.071 8.316 8.230 0.025 0.000 0.476 15 N N 3.178 121.882 118.700 0.006 0.000 2.148 15 N HA -0.030 4.714 4.740 0.006 0.000 0.186 15 N C 0.601 176.114 175.510 0.004 0.000 1.031 15 N CA 1.561 54.614 53.050 0.004 0.000 0.848 15 N CB 0.630 39.117 38.487 0.001 0.000 1.005 15 N HN 0.282 8.752 8.380 0.003 -0.087 0.427 16 T N 5.038 119.594 114.554 0.003 0.000 2.769 16 T HA 0.221 4.573 4.350 0.002 0.000 0.293 16 T C -2.109 172.594 174.700 0.005 0.000 0.931 16 T CA 0.102 62.204 62.100 0.003 0.000 1.139 16 T CB -0.337 68.531 68.868 0.001 0.000 0.881 16 T HN 0.151 8.845 8.240 0.002 -0.454 0.532 17 P HA -0.125 4.300 4.420 0.007 0.000 0.266 17 P C 0.227 177.531 177.300 0.006 0.000 1.215 17 P CA 0.803 63.906 63.100 0.006 0.000 0.763 17 P CB -0.238 31.465 31.700 0.005 0.000 0.806 18 G N 2.738 111.542 108.800 0.007 0.000 2.284 18 G HA2 -0.287 3.677 3.960 0.007 0.000 0.201 18 G HA3 -0.287 3.676 3.960 0.005 0.000 0.201 18 G C -0.552 174.353 174.900 0.008 0.000 0.998 18 G CA -0.318 44.786 45.100 0.007 0.000 0.651 18 G HN 0.210 8.505 8.290 0.008 0.000 0.489 19 c N 1.966 120.571 118.600 0.008 0.000 2.435 19 c HA 0.084 4.660 4.570 0.009 0.000 0.375 19 c C 0.240 174.338 174.090 0.014 0.000 1.281 19 c CA 0.178 56.513 56.329 0.010 0.000 1.963 19 c CB -1.285 41.229 42.510 0.007 0.000 2.490 19 c HN -0.159 8.008 8.230 0.008 0.067 0.557 20 T N 5.481 120.045 114.554 0.017 0.000 2.889 20 T HA 0.125 4.489 4.350 0.023 0.000 0.291 20 T C -0.832 173.887 174.700 0.032 0.000 0.995 20 T CA -0.088 62.026 62.100 0.023 0.000 1.092 20 T CB 1.648 70.530 68.868 0.022 0.000 0.954 20 T HN 0.661 8.821 8.240 0.014 0.088 0.506 21 c N 6.380 125.007 118.600 0.044 0.000 2.576 21 c HA 0.097 4.700 4.570 0.055 0.000 0.401 21 c C 0.232 174.371 174.090 0.082 0.000 1.314 21 c CA -0.298 56.070 56.329 0.066 0.000 1.855 21 c CB -1.131 41.431 42.510 0.086 0.000 2.537 21 c HN 0.575 8.830 8.230 0.041 0.000 0.578 22 S N 8.742 124.493 115.700 0.085 0.000 2.128 22 S HA 0.245 4.785 4.470 0.116 0.000 0.157 22 S C -1.170 173.511 174.600 0.135 0.000 1.650 22 S CA -1.039 57.221 58.200 0.099 0.000 1.269 22 S CB -0.117 63.116 63.200 0.055 0.000 1.227 22 S HN 0.388 8.637 8.310 0.064 0.099 0.405 23 W N 6.798 128.098 121.300 -0.000 0.000 2.635 23 W HA -0.251 4.438 4.660 -0.000 -0.029 0.329 23 W C -1.499 175.020 176.519 -0.000 0.000 1.004 23 W CA 1.257 58.602 57.345 -0.000 0.000 1.150 23 W CB 0.431 29.891 29.460 -0.000 0.000 1.098 23 W HN 0.105 8.478 8.180 0.322 0.000 0.553 24 P HA 0.213 3.841 4.420 -1.319 0.000 0.248 24 P C -2.327 174.748 177.300 -0.376 0.000 1.708 24 P CA -0.340 62.226 63.100 -0.891 0.000 1.062 24 P CB -0.270 30.702 31.700 -1.214 0.000 1.562 25 V N -5.507 114.307 119.914 -0.166 0.000 2.808 25 V HA 0.449 4.692 4.120 -0.109 -0.188 0.308 25 V C -1.285 174.791 176.094 -0.030 0.000 1.099 25 V CA -2.229 60.015 62.300 -0.094 0.000 0.920 25 V CB 3.286 35.059 31.823 -0.083 0.000 1.014 25 V HN -0.184 7.801 8.190 -0.098 0.146 0.425 26 c N 4.872 123.459 118.600 -0.021 0.000 2.527 26 c HA 0.551 5.274 4.570 0.016 -0.143 0.396 26 c C -0.704 173.385 174.090 -0.001 0.000 1.289 26 c CA 0.108 56.438 56.329 0.001 0.000 2.047 26 c CB -0.964 41.548 42.510 0.003 0.000 2.568 26 c HN 0.820 8.922 8.230 -0.034 0.107 0.573 27 T N 1.496 116.055 114.554 0.007 0.000 2.932 27 T HA 0.298 4.648 4.350 0.001 0.000 0.318 27 T C -1.915 172.790 174.700 0.008 0.000 1.265 27 T CA -1.189 60.914 62.100 0.005 0.000 1.036 27 T CB 2.961 71.832 68.868 0.004 0.000 1.209 27 T HN 1.003 9.145 8.240 0.014 0.106 0.484 28 R N 6.728 127.232 120.500 0.006 0.000 2.294 28 R HA 0.207 4.552 4.340 0.009 0.000 0.319 28 R C -0.759 175.545 176.300 0.006 0.000 0.984 28 R CA -0.605 55.499 56.100 0.007 0.000 0.861 28 R CB 1.470 31.773 30.300 0.005 0.000 1.104 28 R HN -0.002 8.270 8.270 0.003 0.000 0.451 29 N N 0.000 118.705 118.700 0.008 0.000 0.000 29 N HA 0.000 4.745 4.740 0.008 0.000 0.000 29 N CA 0.000 53.055 53.050 0.008 0.000 0.000 29 N CB 0.000 38.492 38.487 0.009 0.000 0.000 29 N HN 0.000 8.386 8.380 0.009 0.000 0.000