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 1d9m_1_A DATA FIRST_RESID 1 DATA SEQUENCE KWKLFKKIPK FLHSAKKF 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 K HA 0.000 4.332 4.320 0.020 0.000 0.191 1 K C 0.000 176.636 176.600 0.059 0.000 0.988 1 K CA 0.000 56.259 56.287 -0.046 0.000 0.838 1 K CB 0.000 32.471 32.500 -0.049 0.000 1.064 2 W N 2.233 123.647 121.300 0.189 0.000 2.619 2 W HA 0.255 4.971 4.660 0.092 0.000 0.327 2 W C 0.133 176.741 176.519 0.149 0.000 1.027 2 W CA -2.233 55.203 57.345 0.151 0.000 1.233 2 W CB 1.798 31.349 29.460 0.152 0.000 1.370 2 W HN 0.354 8.796 8.180 0.438 0.000 0.453 3 K N 4.088 124.678 120.400 0.316 0.000 2.360 3 K HA -0.305 4.123 4.320 0.179 0.000 0.201 3 K C 1.686 178.378 176.600 0.153 0.000 1.046 3 K CA 2.555 58.954 56.287 0.187 0.000 0.940 3 K CB -0.170 32.402 32.500 0.121 0.000 0.748 3 K HN 0.466 8.910 8.250 0.323 0.000 0.465 4 L N -1.192 120.106 121.223 0.126 0.000 2.240 4 L HA -0.201 4.145 4.340 0.009 0.000 0.211 4 L C 1.185 178.118 176.870 0.106 0.000 1.106 4 L CA 2.155 57.008 54.840 0.022 0.000 0.793 4 L CB -0.057 41.903 42.059 -0.165 0.000 0.927 4 L HN -0.329 7.929 8.230 0.153 0.064 0.446 5 F N -0.106 119.919 119.950 0.125 0.000 2.346 5 F HA -0.314 4.285 4.527 0.120 0.000 0.301 5 F C 0.426 176.276 175.800 0.083 0.000 1.070 5 F CA 2.271 60.348 58.000 0.129 0.000 1.407 5 F CB 0.107 39.216 39.000 0.181 0.000 1.072 5 F HN -0.364 8.042 8.300 0.413 0.143 0.543 6 K N -3.722 116.851 120.400 0.289 0.000 2.792 6 K HA 0.078 4.510 4.320 0.186 0.000 0.207 6 K C -0.870 175.801 176.600 0.118 0.000 1.103 6 K CA -0.244 56.151 56.287 0.180 0.000 1.048 6 K CB 0.810 33.394 32.500 0.140 0.000 0.777 6 K HN -0.738 7.605 8.250 0.260 0.064 0.468 7 K N -0.450 120.009 120.400 0.098 0.000 2.585 7 K HA 0.106 4.457 4.320 0.051 0.000 0.210 7 K C 0.514 177.135 176.600 0.036 0.000 1.504 7 K CA 0.675 56.993 56.287 0.052 0.000 1.029 7 K CB 1.523 34.041 32.500 0.030 0.000 1.332 7 K HN -0.082 8.098 8.250 0.111 0.137 0.569 8 I N 1.702 122.291 120.570 0.031 0.000 2.113 8 I HA -0.231 3.936 4.170 -0.005 0.000 0.238 8 I C -0.890 175.259 176.117 0.053 0.000 1.070 8 I CA 4.505 65.814 61.300 0.015 0.000 1.332 8 I CB -1.534 36.459 38.000 -0.012 0.000 1.044 8 I HN -0.581 7.653 8.210 0.039 0.000 0.402 9 P HA -0.006 4.486 4.420 0.121 0.000 0.237 9 P C -0.920 176.460 177.300 0.133 0.000 1.701 9 P CA 0.012 63.180 63.100 0.114 0.000 0.955 9 P CB -2.079 29.690 31.700 0.116 0.000 1.937 10 K N -0.217 120.261 120.400 0.131 0.000 2.437 10 K HA 0.070 4.469 4.320 0.132 0.000 0.205 10 K C 0.458 177.175 176.600 0.195 0.000 1.026 10 K CA -0.425 55.941 56.287 0.132 0.000 1.153 10 K CB -0.041 32.491 32.500 0.053 0.000 0.863 10 K HN 0.363 8.594 8.250 0.113 0.086 0.502 11 F N 0.536 120.522 119.950 0.060 0.000 2.216 11 F HA -0.301 4.260 4.527 0.057 0.000 0.300 11 F C 0.759 176.609 175.800 0.084 0.000 1.085 11 F CA 1.966 60.003 58.000 0.062 0.000 1.326 11 F CB -0.078 38.948 39.000 0.043 0.000 1.027 11 F HN -0.040 8.376 8.300 0.331 0.083 0.497 12 L N -3.082 118.060 121.223 -0.135 0.000 2.191 12 L HA -0.367 3.696 4.340 -0.462 0.000 0.212 12 L C 1.576 178.366 176.870 -0.134 0.000 1.103 12 L CA 2.655 57.351 54.840 -0.240 0.000 0.769 12 L CB -0.245 41.774 42.059 -0.066 0.000 0.908 12 L HN -0.084 8.178 8.230 0.080 0.016 0.438 13 H N -1.547 117.461 119.070 -0.102 0.000 2.457 13 H HA -0.172 4.352 4.556 -0.052 0.000 0.294 13 H C 1.541 176.831 175.328 -0.063 0.000 1.064 13 H CA 2.806 58.820 56.048 -0.056 0.000 1.330 13 H CB 0.160 29.916 29.762 -0.010 0.000 1.395 13 H HN -0.415 7.797 8.280 0.138 0.151 0.541 14 S N -0.847 114.934 115.700 0.134 0.000 2.348 14 S HA -0.257 4.342 4.470 0.216 0.000 0.221 14 S C 2.067 176.669 174.600 0.003 0.000 1.033 14 S CA 3.105 61.368 58.200 0.106 0.000 1.010 14 S CB -0.070 63.180 63.200 0.083 0.000 0.891 14 S HN -0.595 7.630 8.310 0.070 0.127 0.442 15 A N 1.094 123.837 122.820 -0.127 0.000 2.070 15 A HA -0.145 4.193 4.320 0.031 0.000 0.220 15 A C 1.293 178.835 177.584 -0.070 0.000 1.159 15 A CA 2.256 54.246 52.037 -0.079 0.000 0.656 15 A CB -0.591 18.295 19.000 -0.191 0.000 0.800 15 A HN -0.402 7.583 8.150 -0.275 0.000 0.453 16 K N -1.305 119.016 120.400 -0.132 0.000 2.286 16 K HA -0.277 3.954 4.320 -0.149 0.000 0.203 16 K C 1.490 178.026 176.600 -0.107 0.000 1.045 16 K CA 1.964 58.151 56.287 -0.166 0.000 0.935 16 K CB 0.005 32.310 32.500 -0.325 0.000 0.737 16 K HN -0.422 7.587 8.250 -0.154 0.148 0.460 17 K N -3.659 116.720 120.400 -0.035 0.000 2.067 17 K HA -0.134 4.185 4.320 -0.002 0.000 0.203 17 K C -0.208 176.454 176.600 0.102 0.000 1.048 17 K CA 1.480 57.787 56.287 0.032 0.000 0.954 17 K CB 1.212 33.759 32.500 0.077 0.000 0.737 17 K HN -0.688 7.498 8.250 -0.018 0.053 0.444 18 F N 0.000 119.925 119.950 -0.041 0.000 0.000 18 F HA 0.000 4.511 4.527 -0.027 0.000 0.000 18 F CA 0.000 57.982 58.000 -0.030 0.000 0.000 18 F CB 0.000 38.991 39.000 -0.015 0.000 0.000 18 F HN 0.000 8.422 8.300 0.204 0.000 0.000