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_C 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 4.341 4.350 -0.015 0.000 0.291 1 E C 0.000 176.590 176.600 -0.016 0.000 1.382 1 E CA 0.000 56.391 56.400 -0.015 0.000 0.976 1 E CB 0.000 29.690 29.700 -0.017 0.000 0.812 2 N N 2.291 120.979 118.700 -0.021 0.000 3.127 2 N HA -0.047 4.683 4.740 -0.017 0.000 0.317 2 N C 0.142 175.637 175.510 -0.025 0.000 1.242 2 N CA 0.298 53.334 53.050 -0.023 0.000 1.203 2 N CB -0.953 37.516 38.487 -0.029 0.000 1.462 2 N HN 0.237 8.603 8.380 -0.024 0.000 0.546 3 R N -0.336 120.154 120.500 -0.017 0.000 2.080 3 R HA -0.312 4.017 4.340 -0.018 0.000 0.236 3 R C 0.641 176.934 176.300 -0.012 0.000 1.137 3 R CA 1.785 57.877 56.100 -0.014 0.000 0.943 3 R CB -0.352 29.944 30.300 -0.008 0.000 0.846 3 R HN -0.127 8.067 8.270 -0.014 0.068 0.431 4 E N 1.609 121.806 120.200 -0.006 0.000 1.802 4 E HA 0.042 4.397 4.350 0.008 0.000 0.265 4 E C -0.904 175.700 176.600 0.006 0.000 1.168 4 E CA -0.942 55.460 56.400 0.004 0.000 1.033 4 E CB -0.781 28.923 29.700 0.007 0.000 1.095 4 E HN -0.189 8.168 8.360 -0.006 0.000 0.436 5 V N 7.340 127.257 119.914 0.006 0.000 2.557 5 V HA -0.131 3.984 4.120 -0.009 0.000 0.301 5 V C -1.319 174.816 176.094 0.068 0.000 1.026 5 V CA -0.862 61.450 62.300 0.019 0.000 1.137 5 V CB -0.150 31.683 31.823 0.016 0.000 0.917 5 V HN -0.375 7.770 8.190 0.001 0.045 0.484 6 P HA 0.374 4.829 4.420 0.058 0.000 0.278 6 P C -1.192 176.178 177.300 0.115 0.000 1.238 6 P CA -1.995 61.155 63.100 0.083 0.000 0.794 6 P CB 0.062 31.804 31.700 0.071 0.000 0.955 7 P HA -0.239 4.212 4.420 0.051 0.000 0.217 7 P C 1.528 178.849 177.300 0.036 0.000 1.148 7 P CA 2.224 65.353 63.100 0.049 0.000 0.834 7 P CB -0.087 31.628 31.700 0.025 0.000 0.783 8 G N -2.873 105.958 108.800 0.051 0.000 2.545 8 G HA2 -0.250 3.721 3.960 0.019 0.000 0.222 8 G HA3 -0.250 3.746 3.960 0.061 0.000 0.222 8 G C 1.345 176.283 174.900 0.063 0.000 1.126 8 G CA 1.930 47.059 45.100 0.048 0.000 0.754 8 G HN 0.326 8.629 8.290 0.055 0.021 0.583 9 F N 2.215 122.165 119.950 -0.000 0.000 2.102 9 F HA -0.245 4.282 4.527 -0.000 0.000 0.298 9 F C 0.564 176.364 175.800 -0.000 0.000 1.105 9 F CA 2.995 60.995 58.000 -0.000 0.000 1.239 9 F CB -0.080 38.920 39.000 -0.000 0.000 0.991 9 F HN 0.298 8.601 8.300 0.235 0.139 0.474 10 T N 2.464 116.802 114.554 -0.359 0.000 2.684 10 T HA -0.528 3.476 4.350 -0.576 0.000 0.267 10 T C 1.840 176.375 174.700 -0.275 0.000 1.036 10 T CA 5.551 67.431 62.100 -0.365 0.000 1.148 10 T CB -0.733 68.056 68.868 -0.132 0.000 0.863 10 T HN -0.761 7.372 8.240 -0.050 0.078 0.436 11 A N 1.054 123.780 122.820 -0.158 0.000 1.883 11 A HA -0.224 4.038 4.320 -0.096 0.000 0.217 11 A C 2.048 179.559 177.584 -0.121 0.000 1.186 11 A CA 2.938 54.911 52.037 -0.107 0.000 0.624 11 A CB -0.909 18.058 19.000 -0.054 0.000 0.822 11 A HN 0.190 8.274 8.150 -0.111 0.000 0.444 12 L N 0.081 121.225 121.223 -0.131 0.000 1.956 12 L HA -0.336 3.969 4.340 -0.058 0.000 0.216 12 L C 2.236 179.009 176.870 -0.161 0.000 1.073 12 L CA 3.220 57.997 54.840 -0.106 0.000 0.762 12 L CB 0.204 42.242 42.059 -0.035 0.000 0.889 12 L HN 0.213 8.258 8.230 -0.120 0.113 0.433 13 I N -1.852 118.521 120.570 -0.329 0.000 2.286 13 I HA -0.551 3.522 4.170 -0.161 0.000 0.248 13 I C 1.259 177.268 176.117 -0.181 0.000 1.115 13 I CA 3.156 64.286 61.300 -0.285 0.000 1.392 13 I CB -0.252 37.452 38.000 -0.493 0.000 1.065 13 I HN 0.295 8.177 8.210 -0.547 0.000 0.418 14 K N 0.437 120.727 120.400 -0.183 0.000 2.009 14 K HA -0.489 3.772 4.320 -0.098 0.000 0.210 14 K C 1.995 178.549 176.600 -0.077 0.000 1.049 14 K CA 4.320 60.539 56.287 -0.112 0.000 0.929 14 K CB -0.147 32.291 32.500 -0.103 0.000 0.714 14 K HN 0.307 8.413 8.250 -0.240 0.000 0.440 15 T N -0.261 114.249 114.554 -0.073 0.000 2.833 15 T HA -0.364 3.962 4.350 -0.040 0.000 0.269 15 T C 2.044 176.721 174.700 -0.039 0.000 1.054 15 T CA 3.579 65.650 62.100 -0.047 0.000 1.135 15 T CB -0.176 68.669 68.868 -0.039 0.000 0.869 15 T HN 0.058 8.244 8.240 -0.089 0.000 0.466 16 L N 2.327 123.523 121.223 -0.045 0.000 1.970 16 L HA -0.471 3.858 4.340 -0.019 0.000 0.212 16 L C 1.701 178.555 176.870 -0.026 0.000 1.071 16 L CA 3.539 58.362 54.840 -0.030 0.000 0.751 16 L CB -0.173 41.870 42.059 -0.027 0.000 0.889 16 L HN 0.529 8.542 8.230 -0.065 0.179 0.432 17 R N -1.192 119.286 120.500 -0.036 0.000 2.094 17 R HA -0.412 3.916 4.340 -0.020 0.000 0.239 17 R C 2.212 178.498 176.300 -0.023 0.000 1.137 17 R CA 3.443 59.525 56.100 -0.029 0.000 0.943 17 R CB -0.155 30.123 30.300 -0.037 0.000 0.850 17 R HN 0.246 8.376 8.270 -0.053 0.108 0.433 18 K N -2.054 118.330 120.400 -0.027 0.000 2.057 18 K HA -0.187 4.122 4.320 -0.018 0.000 0.207 18 K C 2.383 178.974 176.600 -0.016 0.000 1.049 18 K CA 1.994 58.269 56.287 -0.021 0.000 0.931 18 K CB -0.344 32.142 32.500 -0.023 0.000 0.714 18 K HN 0.066 8.295 8.250 -0.035 0.000 0.440 19 C N 0.557 119.847 119.300 -0.016 0.000 2.401 19 C HA -0.189 4.265 4.460 -0.010 0.000 0.276 19 C C 1.609 176.594 174.990 -0.008 0.000 1.233 19 C CA 2.653 61.665 59.018 -0.011 0.000 1.753 19 C CB -0.988 26.746 27.740 -0.010 0.000 2.029 19 C HN 0.329 8.435 8.230 -0.020 0.112 0.478 20 K N -1.010 119.385 120.400 -0.009 0.000 2.522 20 K HA 0.073 4.390 4.320 -0.004 0.000 0.194 20 K C 0.437 177.033 176.600 -0.007 0.000 1.026 20 K CA -0.643 55.641 56.287 -0.006 0.000 1.119 20 K CB -0.435 32.062 32.500 -0.005 0.000 0.856 20 K HN -0.124 8.119 8.250 -0.011 0.000 0.513 21 I N -4.648 115.917 120.570 -0.009 0.000 4.608 21 I HA -0.543 3.697 4.170 -0.010 -0.076 0.051 21 I C -0.231 175.880 176.117 -0.010 0.000 0.619 21 I CA 3.109 64.403 61.300 -0.009 0.000 0.844 21 I CB -2.056 35.940 38.000 -0.006 0.000 0.772 21 I HN 0.417 8.397 8.210 -0.010 0.224 0.161 22 I N 0.000 120.565 120.570 -0.009 0.000 2.984 22 I HA 0.000 4.164 4.170 -0.010 0.000 0.288 22 I CA 0.000 61.295 61.300 -0.009 0.000 1.566 22 I CB 0.000 37.997 38.000 -0.005 0.000 1.214 22 I HN 0.000 8.126 8.210 -0.007 0.080 0.494