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 1xkm_20_A DATA FIRST_RESID 1 DATA SEQUENCE ENREVPPGFT ALIKTLRKCK II 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 E HA 0.000 4.348 4.350 -0.004 0.000 0.291 1 E C 0.000 176.596 176.600 -0.006 0.000 1.382 1 E CA 0.000 56.397 56.400 -0.004 0.000 0.976 1 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 2 N N 0.891 119.586 118.700 -0.007 0.000 2.321 2 N HA 0.166 4.900 4.740 -0.011 0.000 0.299 2 N C -0.048 175.454 175.510 -0.012 0.000 1.048 2 N CA -0.121 52.923 53.050 -0.010 0.000 0.836 2 N CB 1.103 39.585 38.487 -0.009 0.000 1.269 2 N HN 0.084 8.461 8.380 -0.006 0.000 0.486 3 R N 1.337 121.826 120.500 -0.017 0.000 2.590 3 R HA 0.066 4.394 4.340 -0.020 0.000 0.274 3 R C -1.090 175.194 176.300 -0.027 0.000 1.061 3 R CA 0.417 56.503 56.100 -0.023 0.000 1.081 3 R CB 0.336 30.619 30.300 -0.029 0.000 0.984 3 R HN 0.310 8.570 8.270 -0.017 0.000 0.448 4 E N -0.153 120.029 120.200 -0.030 0.000 2.390 4 E HA 0.136 4.461 4.350 -0.040 0.000 0.280 4 E C -1.385 175.190 176.600 -0.041 0.000 0.992 4 E CA -0.908 55.472 56.400 -0.032 0.000 0.790 4 E CB 1.806 31.498 29.700 -0.015 0.000 1.248 4 E HN 0.060 8.403 8.360 -0.029 0.000 0.447 5 V N 3.241 123.122 119.914 -0.056 0.000 2.415 5 V HA 0.107 4.160 4.120 -0.112 0.000 0.267 5 V C -1.277 174.836 176.094 0.033 0.000 1.042 5 V CA -1.145 61.114 62.300 -0.069 0.000 1.000 5 V CB -0.780 30.956 31.823 -0.146 0.000 1.015 5 V HN 0.284 8.442 8.190 -0.052 0.000 0.478 6 P HA 0.399 4.851 4.420 0.053 0.000 0.278 6 P C -1.081 176.291 177.300 0.120 0.000 1.258 6 P CA -2.003 61.144 63.100 0.078 0.000 0.811 6 P CB -0.131 31.607 31.700 0.064 0.000 1.063 7 P HA -0.244 4.218 4.420 0.071 0.000 0.217 7 P C 1.539 178.877 177.300 0.062 0.000 1.151 7 P CA 2.383 65.523 63.100 0.065 0.000 0.849 7 P CB -0.218 31.504 31.700 0.037 0.000 0.787 8 G N -3.405 105.435 108.800 0.067 0.000 2.503 8 G HA2 -0.237 3.740 3.960 0.028 0.000 0.221 8 G HA3 -0.237 3.764 3.960 0.067 0.000 0.221 8 G C 1.377 176.323 174.900 0.078 0.000 1.131 8 G CA 1.896 47.032 45.100 0.060 0.000 0.756 8 G HN 0.357 8.677 8.290 0.064 0.009 0.572 9 F N 2.645 122.595 119.950 -0.000 0.000 2.084 9 F HA -0.263 4.263 4.527 -0.000 0.000 0.296 9 F C 0.974 176.774 175.800 -0.000 0.000 1.111 9 F CA 3.278 61.278 58.000 -0.000 0.000 1.224 9 F CB 0.232 39.232 39.000 -0.000 0.000 0.991 9 F HN 0.013 8.320 8.300 0.258 0.148 0.471 10 T N 2.630 117.088 114.554 -0.161 0.000 2.665 10 T HA -0.604 3.514 4.350 -0.386 0.000 0.268 10 T C 1.842 176.416 174.700 -0.210 0.000 1.035 10 T CA 5.604 67.572 62.100 -0.221 0.000 1.151 10 T CB -0.681 68.172 68.868 -0.025 0.000 0.862 10 T HN -0.580 7.739 8.240 0.132 0.000 0.438 11 A N 0.894 123.644 122.820 -0.116 0.000 1.883 11 A HA -0.223 4.050 4.320 -0.078 0.000 0.217 11 A C 2.153 179.666 177.584 -0.118 0.000 1.186 11 A CA 2.955 54.938 52.037 -0.089 0.000 0.624 11 A CB -0.917 18.058 19.000 -0.041 0.000 0.822 11 A HN 0.271 8.383 8.150 -0.064 0.000 0.444 12 L N 0.297 121.433 121.223 -0.145 0.000 1.971 12 L HA -0.356 3.930 4.340 -0.090 0.000 0.215 12 L C 2.223 178.968 176.870 -0.209 0.000 1.072 12 L CA 3.096 57.846 54.840 -0.149 0.000 0.758 12 L CB 0.240 42.230 42.059 -0.115 0.000 0.889 12 L HN 0.093 8.064 8.230 -0.132 0.180 0.433 13 I N -1.347 118.999 120.570 -0.373 0.000 2.118 13 I HA -0.606 3.409 4.170 -0.259 0.000 0.241 13 I C 2.230 178.239 176.117 -0.180 0.000 1.070 13 I CA 3.402 64.507 61.300 -0.325 0.000 1.327 13 I CB -1.551 36.157 38.000 -0.486 0.000 1.034 13 I HN 0.415 8.288 8.210 -0.562 0.000 0.405 14 K N -0.805 119.500 120.400 -0.158 0.000 2.032 14 K HA -0.303 3.967 4.320 -0.084 0.000 0.209 14 K C 2.826 179.382 176.600 -0.074 0.000 1.048 14 K CA 3.018 59.247 56.287 -0.096 0.000 0.927 14 K CB -0.661 31.791 32.500 -0.079 0.000 0.712 14 K HN 0.436 8.570 8.250 -0.193 0.000 0.441 15 T N -0.518 113.991 114.554 -0.075 0.000 2.915 15 T HA -0.275 4.050 4.350 -0.043 0.000 0.269 15 T C 1.994 176.664 174.700 -0.049 0.000 1.071 15 T CA 3.486 65.554 62.100 -0.053 0.000 1.132 15 T CB -0.380 68.461 68.868 -0.045 0.000 0.878 15 T HN 0.101 8.287 8.240 -0.091 0.000 0.479 16 L N 2.951 124.137 121.223 -0.063 0.000 1.976 16 L HA -0.381 3.937 4.340 -0.037 0.000 0.209 16 L C 1.256 178.102 176.870 -0.041 0.000 1.071 16 L CA 3.374 58.184 54.840 -0.050 0.000 0.746 16 L CB -0.224 41.798 42.059 -0.061 0.000 0.890 16 L HN 0.580 8.554 8.230 -0.086 0.204 0.432 17 R N -0.510 119.960 120.500 -0.049 0.000 2.113 17 R HA -0.367 3.954 4.340 -0.031 0.000 0.244 17 R C 1.733 178.015 176.300 -0.030 0.000 1.142 17 R CA 3.039 59.116 56.100 -0.038 0.000 0.953 17 R CB -0.520 29.753 30.300 -0.044 0.000 0.860 17 R HN 0.038 8.268 8.270 -0.067 0.000 0.438 18 K N -1.675 118.706 120.400 -0.032 0.000 1.978 18 K HA -0.288 4.019 4.320 -0.022 0.000 0.214 18 K C 2.386 178.974 176.600 -0.020 0.000 1.049 18 K CA 3.560 59.832 56.287 -0.025 0.000 0.939 18 K CB 0.166 32.650 32.500 -0.026 0.000 0.721 18 K HN 0.038 8.158 8.250 -0.039 0.106 0.441 19 C N -0.673 118.614 119.300 -0.021 0.000 2.413 19 C HA -0.183 4.269 4.460 -0.014 0.000 0.276 19 C C 1.771 176.752 174.990 -0.014 0.000 1.248 19 C CA 2.375 61.383 59.018 -0.016 0.000 1.742 19 C CB -1.142 26.588 27.740 -0.017 0.000 2.017 19 C HN 0.140 8.242 8.230 -0.026 0.113 0.481 20 K N -1.241 119.150 120.400 -0.015 0.000 2.525 20 K HA -0.059 4.255 4.320 -0.010 0.000 0.192 20 K C 0.856 177.449 176.600 -0.011 0.000 1.029 20 K CA 1.149 57.429 56.287 -0.012 0.000 1.029 20 K CB 0.337 32.829 32.500 -0.013 0.000 0.814 20 K HN -0.015 8.224 8.250 -0.019 0.000 0.503 21 I N -5.964 114.599 120.570 -0.012 0.000 4.407 21 I HA -0.513 3.718 4.170 -0.012 -0.068 0.066 21 I C -0.453 175.657 176.117 -0.012 0.000 0.591 21 I CA 2.986 64.279 61.300 -0.011 0.000 1.050 21 I CB -1.770 36.225 38.000 -0.008 0.000 0.939 21 I HN 0.532 8.518 8.210 -0.014 0.216 0.169 22 I N 0.000 120.563 120.570 -0.011 0.000 2.984 22 I HA 0.000 4.162 4.170 -0.013 0.000 0.288 22 I CA 0.000 61.293 61.300 -0.012 0.000 1.566 22 I CB 0.000 37.995 38.000 -0.009 0.000 1.214 22 I HN 0.000 8.112 8.210 -0.011 0.092 0.494