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 1qg9_1_A DATA FIRST_RESID 1 DATA SEQUENCE NVEYTFTGIY TFESLIKILA R 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 N HA 0.000 4.694 4.740 -0.077 0.000 0.220 1 N C 0.000 175.491 175.510 -0.032 0.000 1.280 1 N CA 0.000 53.008 53.050 -0.071 0.000 0.885 1 N CB 0.000 38.453 38.487 -0.056 0.000 1.341 2 V N 2.973 122.878 119.914 -0.015 0.000 2.695 2 V HA 0.246 4.364 4.120 -0.004 0.000 0.230 2 V C 0.820 176.937 176.094 0.039 0.000 1.110 2 V CA 0.974 63.277 62.300 0.005 0.000 1.159 2 V CB 0.313 32.136 31.823 -0.001 0.000 0.875 2 V HN 0.056 8.235 8.190 -0.020 0.000 0.502 3 E N -2.099 118.158 120.200 0.095 0.000 2.288 3 E HA 0.079 4.471 4.350 0.070 0.000 0.200 3 E C -0.045 176.654 176.600 0.166 0.000 0.880 3 E CA -0.040 56.440 56.400 0.133 0.000 0.971 3 E CB 0.535 30.350 29.700 0.192 0.000 0.954 3 E HN -0.249 8.174 8.360 0.105 0.000 0.489 4 Y N 2.427 122.718 120.300 -0.014 0.000 2.680 4 Y HA 0.055 4.615 4.550 0.018 0.000 0.356 4 Y C 1.055 176.944 175.900 -0.018 0.000 1.122 4 Y CA -0.472 57.626 58.100 -0.004 0.000 1.509 4 Y CB -1.314 37.141 38.460 -0.007 0.000 1.245 4 Y HN -0.002 8.555 8.280 0.461 0.000 0.513 5 T N 5.068 119.663 114.554 0.069 0.000 3.207 5 T HA -0.018 4.596 4.350 0.028 -0.248 0.229 5 T C 1.373 176.102 174.700 0.049 0.000 0.999 5 T CA 0.278 62.407 62.100 0.048 0.000 1.386 5 T CB 0.362 69.254 68.868 0.040 0.000 1.130 5 T HN -0.396 7.856 8.240 0.019 0.000 0.435 6 F N 2.455 122.327 119.950 -0.130 0.000 2.015 6 F HA -0.318 4.024 4.527 -0.307 0.000 0.297 6 F C 1.553 177.160 175.800 -0.322 0.000 1.141 6 F CA 3.862 61.726 58.000 -0.227 0.000 1.192 6 F CB -0.339 38.606 39.000 -0.092 0.000 0.957 6 F HN 0.335 8.753 8.300 0.197 0.000 0.491 7 T N -1.269 113.306 114.554 0.035 0.000 2.737 7 T HA -0.381 4.093 4.350 0.207 0.000 0.269 7 T C 2.200 176.943 174.700 0.072 0.000 1.040 7 T CA 3.967 66.128 62.100 0.102 0.000 1.142 7 T CB -1.448 67.527 68.868 0.179 0.000 0.861 7 T HN 0.204 8.550 8.240 0.176 0.000 0.456 8 G N 1.817 110.671 108.800 0.090 0.000 2.469 8 G HA2 -0.300 3.744 3.960 0.140 0.000 0.220 8 G HA3 -0.300 3.888 3.960 0.057 -0.195 0.220 8 G C 1.064 175.964 174.900 0.000 0.000 1.136 8 G CA 1.743 46.889 45.100 0.076 0.000 0.759 8 G HN 0.355 8.616 8.290 0.100 0.088 0.562 9 I N 2.301 122.771 120.570 -0.167 0.000 2.179 9 I HA -0.513 3.642 4.170 -0.025 0.000 0.242 9 I C 1.810 177.865 176.117 -0.102 0.000 1.088 9 I CA 3.759 64.937 61.300 -0.203 0.000 1.357 9 I CB 0.045 37.755 38.000 -0.485 0.000 1.051 9 I HN -0.520 7.421 8.210 -0.252 0.118 0.409 10 Y N -2.243 118.029 120.300 -0.048 0.000 2.200 10 Y HA -0.324 4.187 4.550 -0.065 0.000 0.290 10 Y C 2.545 178.460 175.900 0.025 0.000 1.137 10 Y CA 1.454 59.523 58.100 -0.051 0.000 1.163 10 Y CB -1.204 37.186 38.460 -0.116 0.000 0.988 10 Y HN -0.676 7.170 8.280 -0.600 0.075 0.518 11 T N 1.323 116.006 114.554 0.214 0.000 2.674 11 T HA -0.376 4.065 4.350 0.153 0.000 0.265 11 T C 1.755 176.577 174.700 0.203 0.000 1.039 11 T CA 4.515 66.724 62.100 0.183 0.000 1.150 11 T CB -0.051 68.921 68.868 0.173 0.000 0.864 11 T HN 0.600 8.837 8.240 0.190 0.117 0.427 12 F N 1.016 120.979 119.950 0.020 0.000 2.269 12 F HA -0.229 4.299 4.527 0.003 0.000 0.301 12 F C 1.349 177.156 175.800 0.011 0.000 1.082 12 F CA 2.332 60.335 58.000 0.005 0.000 1.360 12 F CB -0.020 38.974 39.000 -0.011 0.000 1.041 12 F HN 0.011 8.501 8.300 0.317 0.000 0.512 13 E N -1.404 118.862 120.200 0.110 0.000 2.110 13 E HA -0.442 3.898 4.350 -0.017 0.000 0.193 13 E C 2.420 179.008 176.600 -0.020 0.000 0.988 13 E CA 3.433 59.852 56.400 0.032 0.000 0.804 13 E CB -0.650 29.115 29.700 0.108 0.000 0.745 13 E HN -0.019 8.217 8.360 0.182 0.233 0.458 14 S N -0.287 115.419 115.700 0.010 0.000 2.368 14 S HA -0.240 4.221 4.470 -0.014 0.000 0.224 14 S C 1.791 176.355 174.600 -0.060 0.000 1.029 14 S CA 2.989 61.182 58.200 -0.012 0.000 0.988 14 S CB -0.156 63.054 63.200 0.018 0.000 0.838 14 S HN -0.569 7.663 8.310 0.059 0.114 0.462 15 L N 1.651 122.813 121.223 -0.101 0.000 1.955 15 L HA -0.357 3.919 4.340 -0.106 0.000 0.213 15 L C 2.283 179.016 176.870 -0.228 0.000 1.072 15 L CA 3.350 58.081 54.840 -0.180 0.000 0.755 15 L CB -0.044 41.827 42.059 -0.313 0.000 0.888 15 L HN -0.691 7.415 8.230 -0.065 0.085 0.432 16 I N -2.080 118.294 120.570 -0.326 0.000 2.300 16 I HA -0.571 3.437 4.170 -0.271 0.000 0.252 16 I C 2.258 178.294 176.117 -0.135 0.000 1.119 16 I CA 2.137 63.286 61.300 -0.250 0.000 1.384 16 I CB -1.968 35.894 38.000 -0.229 0.000 1.062 16 I HN 0.238 8.192 8.210 -0.426 0.000 0.426 17 K N -1.259 119.080 120.400 -0.103 0.000 2.147 17 K HA -0.268 4.144 4.320 -0.055 -0.125 0.205 17 K C 2.414 178.979 176.600 -0.058 0.000 1.049 17 K CA 3.035 59.284 56.287 -0.063 0.000 0.936 17 K CB -0.185 32.289 32.500 -0.044 0.000 0.722 17 K HN -0.584 7.473 8.250 -0.111 0.127 0.446 18 I N -1.224 119.305 120.570 -0.068 0.000 2.133 18 I HA -0.468 3.677 4.170 -0.041 0.000 0.238 18 I C 1.698 177.783 176.117 -0.054 0.000 1.074 18 I CA 3.673 64.940 61.300 -0.055 0.000 1.342 18 I CB 0.111 38.078 38.000 -0.055 0.000 1.053 18 I HN 0.010 8.013 8.210 -0.086 0.154 0.404 19 L N -5.061 116.119 121.223 -0.071 0.000 2.362 19 L HA -0.070 4.242 4.340 -0.047 0.000 0.219 19 L C 0.566 177.405 176.870 -0.051 0.000 1.134 19 L CA 2.358 57.161 54.840 -0.061 0.000 0.807 19 L CB -0.085 41.929 42.059 -0.076 0.000 0.927 19 L HN -0.602 7.571 8.230 -0.095 0.000 0.447 20 A N -1.605 121.182 122.820 -0.055 0.000 3.216 20 A HA 0.326 4.624 4.320 -0.035 0.000 0.321 20 A C -1.089 176.473 177.584 -0.037 0.000 1.042 20 A CA -0.697 51.315 52.037 -0.043 0.000 0.838 20 A CB 0.739 19.712 19.000 -0.046 0.000 1.136 20 A HN -0.296 7.661 8.150 -0.066 0.153 0.483 21 R N 0.000 120.481 120.500 -0.031 0.000 2.786 21 R HA 0.000 4.413 4.340 -0.028 -0.090 0.208 21 R CA 0.000 56.085 56.100 -0.026 0.000 0.921 21 R CB 0.000 30.287 30.300 -0.022 0.000 0.687 21 R HN 0.000 8.252 8.270 -0.030 0.000 0.535