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 1med_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSDRFVKGTC PKCKSPDQYG DNCEVCGA 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 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.899 174.900 -0.002 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 2 S N 2.522 118.222 115.700 0.001 0.000 2.557 2 S HA 0.298 4.765 4.470 -0.005 0.000 0.291 2 S C -1.291 173.311 174.600 0.003 0.000 1.116 2 S CA 0.294 58.494 58.200 0.000 0.000 0.992 2 S CB 0.979 64.182 63.200 0.006 0.000 1.028 2 S HN -0.164 8.148 8.310 0.003 0.000 0.484 3 D N 5.196 125.593 120.400 -0.004 0.000 2.861 3 D HA 0.132 4.779 4.640 0.013 0.000 0.357 3 D C 0.152 176.450 176.300 -0.004 0.000 1.250 3 D CA -0.456 53.543 54.000 -0.003 0.000 0.802 3 D CB 0.518 41.306 40.800 -0.019 0.000 1.141 3 D HN 0.206 8.569 8.370 -0.012 0.000 0.489 4 R N -1.177 119.338 120.500 0.024 0.000 2.259 4 R HA -0.449 3.907 4.340 0.028 0.000 0.247 4 R C 0.471 176.805 176.300 0.056 0.000 1.114 4 R CA 2.663 58.794 56.100 0.052 0.000 0.926 4 R CB -0.047 30.312 30.300 0.098 0.000 0.937 4 R HN 0.258 8.544 8.270 0.028 0.000 0.434 5 F N -3.080 116.854 119.950 -0.028 0.000 2.611 5 F HA 0.064 4.565 4.527 -0.043 0.000 0.324 5 F C -1.920 173.846 175.800 -0.058 0.000 1.061 5 F CA -1.171 56.800 58.000 -0.047 0.000 0.954 5 F CB 2.938 41.896 39.000 -0.070 0.000 1.301 5 F HN -0.811 7.594 8.300 0.174 0.000 0.482 6 V N 0.588 120.531 119.914 0.048 0.000 2.713 6 V HA 0.214 4.342 4.120 0.014 0.000 0.307 6 V C -0.232 175.910 176.094 0.081 0.000 1.052 6 V CA -2.237 60.078 62.300 0.026 0.000 0.967 6 V CB 2.001 33.780 31.823 -0.073 0.000 1.019 6 V HN 0.500 8.581 8.190 -0.181 0.000 0.459 7 K N 6.255 126.662 120.400 0.012 0.000 4.444 7 K HA -0.358 3.949 4.320 -0.021 0.000 0.268 7 K C 0.765 177.257 176.600 -0.180 0.000 0.708 7 K CA 0.875 57.140 56.287 -0.037 0.000 0.558 7 K CB -2.469 30.021 32.500 -0.017 0.000 2.122 7 K HN 0.707 8.962 8.250 0.009 0.000 0.395 8 G N -3.642 104.961 108.800 -0.329 0.000 2.420 8 G HA2 -0.389 3.064 3.960 -0.845 0.000 0.305 8 G HA3 -0.389 2.328 3.960 -2.072 0.000 0.305 8 G C -0.846 173.481 174.900 -0.956 0.000 0.971 8 G CA 0.948 45.397 45.100 -1.085 0.000 0.843 8 G HN 0.519 8.714 8.290 -0.155 0.003 0.512 9 T N -2.157 112.245 114.554 -0.253 0.000 2.802 9 T HA 0.270 4.627 4.350 -0.153 -0.099 0.311 9 T C -2.426 172.485 174.700 0.352 0.000 1.405 9 T CA -0.914 61.158 62.100 -0.046 0.000 1.016 9 T CB 3.697 72.530 68.868 -0.058 0.000 1.352 9 T HN -0.278 7.918 8.240 0.003 0.046 0.498 10 C N 3.855 123.371 119.300 0.360 0.000 2.210 10 C HA 0.335 4.913 4.460 0.196 0.000 0.377 10 C C -0.107 174.921 174.990 0.064 0.000 1.037 10 C CA -3.210 55.970 59.018 0.269 0.000 1.405 10 C CB -1.535 26.359 27.740 0.257 0.000 1.802 10 C HN 0.568 8.930 8.230 0.220 0.000 0.495 11 P HA -0.193 4.241 4.420 0.023 0.000 0.218 11 P C 0.109 177.408 177.300 -0.002 0.000 1.146 11 P CA 2.153 65.255 63.100 0.003 0.000 0.813 11 P CB 0.241 31.927 31.700 -0.024 0.000 0.778 12 K N -3.260 117.134 120.400 -0.011 0.000 2.103 12 K HA -0.086 4.229 4.320 -0.009 0.000 0.204 12 K C 1.816 178.418 176.600 0.003 0.000 1.052 12 K CA 1.644 57.926 56.287 -0.009 0.000 0.945 12 K CB 0.096 32.585 32.500 -0.018 0.000 0.722 12 K HN -0.122 8.075 8.250 -0.023 0.039 0.443 13 C N -5.695 113.612 119.300 0.012 0.000 2.535 13 C HA 0.310 4.778 4.460 0.013 0.000 0.310 13 C C -0.586 174.418 174.990 0.024 0.000 1.344 13 C CA -1.256 57.773 59.018 0.018 0.000 1.831 13 C CB 1.597 29.351 27.740 0.023 0.000 2.284 13 C HN -0.208 8.031 8.230 0.015 0.000 0.523 14 K N 2.260 122.680 120.400 0.034 0.000 4.856 14 K HA -0.389 3.957 4.320 0.042 0.000 0.306 14 K C -1.478 175.141 176.600 0.032 0.000 0.895 14 K CA 0.686 56.993 56.287 0.034 0.000 0.963 14 K CB -0.883 31.630 32.500 0.023 0.000 1.737 14 K HN -0.016 8.153 8.250 0.040 0.105 0.424 15 S N 3.672 119.396 115.700 0.039 0.000 2.955 15 S HA 0.251 4.739 4.470 0.029 0.000 0.294 15 S C -0.300 174.321 174.600 0.035 0.000 1.198 15 S CA -3.266 54.954 58.200 0.034 0.000 1.008 15 S CB -0.485 62.736 63.200 0.036 0.000 1.279 15 S HN 0.293 8.633 8.310 0.050 0.000 0.508 16 P HA -0.248 4.196 4.420 0.039 0.000 0.229 16 P C -1.184 176.158 177.300 0.070 0.000 1.152 16 P CA 2.076 65.204 63.100 0.047 0.000 0.915 16 P CB 0.102 31.829 31.700 0.045 0.000 0.784 17 D N -4.428 116.029 120.400 0.095 0.000 2.400 17 D HA 0.089 4.835 4.640 0.176 0.000 0.272 17 D C -1.124 175.257 176.300 0.135 0.000 1.220 17 D CA -1.944 52.181 54.000 0.208 0.000 0.897 17 D CB -0.073 40.915 40.800 0.313 0.000 1.134 17 D HN -0.254 8.125 8.370 0.074 0.035 0.507 18 Q N 1.965 121.712 119.800 -0.088 0.000 2.901 18 Q HA 0.224 4.484 4.340 -0.134 0.000 0.265 18 Q C -1.539 174.118 176.000 -0.572 0.000 1.263 18 Q CA -1.222 54.438 55.803 -0.238 0.000 1.088 18 Q CB -1.919 26.717 28.738 -0.170 0.000 1.339 18 Q HN 0.320 8.505 8.270 -0.143 0.000 0.546 19 Y N 1.358 121.462 120.300 -0.327 0.000 2.284 19 Y HA -0.057 4.272 4.550 -0.367 0.000 0.293 19 Y C 1.071 176.787 175.900 -0.308 0.000 1.140 19 Y CA 1.252 59.170 58.100 -0.302 0.000 1.153 19 Y CB 0.932 39.303 38.460 -0.147 0.000 1.114 19 Y HN -0.653 7.663 8.280 0.144 0.050 0.521 20 G N -3.263 105.532 108.800 -0.008 0.000 4.238 20 G HA2 0.060 3.968 3.960 -0.086 0.000 0.292 20 G HA3 0.060 4.007 3.960 -0.021 0.000 0.292 20 G C -1.140 173.731 174.900 -0.047 0.000 1.036 20 G CA -0.209 44.862 45.100 -0.049 0.000 0.812 20 G HN 0.125 8.468 8.290 0.090 0.000 0.489 21 D N 0.587 120.946 120.400 -0.069 0.000 3.008 21 D HA 0.104 4.730 4.640 -0.023 0.000 0.312 21 D C -1.153 175.117 176.300 -0.051 0.000 1.361 21 D CA -1.557 52.420 54.000 -0.039 0.000 0.858 21 D CB -0.185 40.612 40.800 -0.005 0.000 1.098 21 D HN -0.451 7.859 8.370 -0.121 -0.013 0.482 22 N N -0.960 117.704 118.700 -0.059 0.000 1.874 22 N HA -0.392 4.338 4.740 -0.017 0.000 0.333 22 N C 0.024 175.554 175.510 0.034 0.000 1.214 22 N CA 1.055 54.100 53.050 -0.009 0.000 0.856 22 N CB -0.429 38.068 38.487 0.015 0.000 1.109 22 N HN -0.085 8.181 8.380 -0.068 0.074 0.525 23 C N 4.236 123.585 119.300 0.082 0.000 1.537 23 C HA -0.292 4.215 4.460 0.079 0.000 0.459 23 C C 0.561 175.589 174.990 0.063 0.000 1.461 23 C CA 1.530 60.608 59.018 0.099 0.000 1.623 23 C CB -0.590 27.251 27.740 0.168 0.000 3.004 23 C HN 0.369 8.664 8.230 0.109 0.000 0.599 24 E N 8.904 129.129 120.200 0.043 0.000 2.651 24 E HA 0.129 4.498 4.350 0.031 0.000 0.213 24 E C -1.607 175.009 176.600 0.027 0.000 1.028 24 E CA -0.188 56.231 56.400 0.031 0.000 1.183 24 E CB -1.353 28.360 29.700 0.022 0.000 1.188 24 E HN 0.610 8.993 8.360 0.039 0.000 0.444 25 V N 0.171 120.103 119.914 0.031 0.000 2.950 25 V HA 0.050 4.181 4.120 0.020 0.000 0.231 25 V C 1.125 177.232 176.094 0.020 0.000 1.205 25 V CA 1.826 64.140 62.300 0.024 0.000 1.239 25 V CB 1.239 33.078 31.823 0.026 0.000 1.050 25 V HN -0.313 7.820 8.190 0.040 0.080 0.498 26 C N -3.500 115.814 119.300 0.024 0.000 2.378 26 C HA 0.479 4.946 4.460 0.012 0.000 0.389 26 C C 0.688 175.689 174.990 0.017 0.000 1.394 26 C CA -0.483 58.544 59.018 0.015 0.000 2.275 26 C CB 3.099 30.845 27.740 0.009 0.000 2.567 26 C HN -0.027 8.223 8.230 0.032 0.000 0.556 27 G N 2.714 111.531 108.800 0.028 0.000 2.756 27 G HA2 -0.206 3.782 3.960 0.047 0.000 0.151 27 G HA3 -0.206 3.767 3.960 0.021 0.000 0.151 27 G C -0.481 174.432 174.900 0.021 0.000 1.071 27 G CA -0.364 44.755 45.100 0.031 0.000 0.881 27 G HN -0.274 8.038 8.290 0.037 0.000 0.517 28 A N 0.000 122.840 122.820 0.033 0.000 2.254 28 A HA 0.000 4.272 4.320 -0.080 0.000 0.244 28 A CA 0.000 52.013 52.037 -0.040 0.000 0.836 28 A CB 0.000 19.016 19.000 0.026 0.000 0.831 28 A HN 0.000 8.192 8.150 0.070 0.000 0.486