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 3cc4_1_G DATA FIRST_RESID 12 DATA SEQUENCE IPEWKQEEVD AIVEMIESXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XRNTLLERAL DD 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 12 I HA 0.000 nan 4.170 nan 0.000 0.288 12 I C 0.000 176.065 176.117 -0.087 0.000 1.063 12 I CA 0.000 61.252 61.300 -0.080 0.000 1.566 12 I CB 0.000 37.957 38.000 -0.072 0.000 1.214 13 P HA 0.230 nan 4.420 nan 0.000 0.271 13 P C 0.627 177.838 177.300 -0.149 0.000 1.216 13 P CA -0.239 62.798 63.100 -0.105 0.000 0.776 13 P CB 0.904 32.511 31.700 -0.155 0.000 0.881 14 E N 1.300 121.497 120.200 -0.005 0.000 2.204 14 E HA -0.139 4.211 4.350 0.000 0.000 0.195 14 E C 1.450 178.082 176.600 0.052 0.000 0.990 14 E CA 0.854 57.266 56.400 0.020 0.000 0.821 14 E CB -0.145 29.594 29.700 0.066 0.000 0.750 14 E HN 0.708 nan 8.360 nan 0.000 0.477 15 W N 1.379 122.679 121.300 -0.000 0.000 2.518 15 W HA 0.025 4.685 4.660 -0.000 0.000 0.273 15 W C 1.209 177.728 176.519 -0.000 0.000 1.247 15 W CA 0.318 57.663 57.345 -0.000 0.000 1.288 15 W CB -0.385 29.075 29.460 -0.000 0.000 1.107 15 W HN -0.122 nan 8.180 nan 0.000 0.586 16 K N 0.877 120.836 120.400 -0.736 0.000 2.155 16 K HA -0.106 4.214 4.320 0.000 0.000 0.203 16 K C 2.301 178.724 176.600 -0.296 0.000 1.052 16 K CA 1.509 57.368 56.287 -0.714 0.000 0.948 16 K CB -0.198 31.791 32.500 -0.851 0.000 0.728 16 K HN 0.209 nan 8.250 nan 0.000 0.448 17 Q N 0.600 120.278 119.800 -0.204 0.000 2.123 17 Q HA -0.132 4.208 4.340 0.000 0.000 0.199 17 Q C 1.621 177.590 176.000 -0.052 0.000 0.966 17 Q CA 1.176 56.915 55.803 -0.106 0.000 0.845 17 Q CB 0.139 28.831 28.738 -0.077 0.000 0.907 17 Q HN 0.345 nan 8.270 nan 0.000 0.439 18 E N 0.233 120.422 120.200 -0.018 0.000 2.285 18 E HA -0.168 4.182 4.350 0.000 0.000 0.194 18 E C 1.612 178.232 176.600 0.034 0.000 0.997 18 E CA 0.594 57.008 56.400 0.024 0.000 0.845 18 E CB 0.225 29.963 29.700 0.063 0.000 0.782 18 E HN 0.192 nan 8.360 nan 0.000 0.491 19 E N 0.384 120.600 120.200 0.028 0.000 2.122 19 E HA -0.079 4.271 4.350 0.000 0.000 0.190 19 E C 1.858 178.462 176.600 0.005 0.000 0.977 19 E CA 0.506 56.932 56.400 0.044 0.000 0.820 19 E CB 0.125 29.874 29.700 0.082 0.000 0.770 19 E HN -0.022 nan 8.360 nan 0.000 0.462 20 V N 1.513 121.409 119.914 -0.030 0.000 2.427 20 V HA -0.195 3.925 4.120 0.000 0.000 0.248 20 V C 1.409 177.494 176.094 -0.015 0.000 1.051 20 V CA 2.036 64.317 62.300 -0.032 0.000 1.048 20 V CB -0.454 31.337 31.823 -0.053 0.000 0.666 20 V HN 0.281 nan 8.190 nan 0.000 0.456 21 D N 0.232 120.626 120.400 -0.010 0.000 2.269 21 D HA -0.014 4.626 4.640 0.000 0.000 0.208 21 D C 2.069 178.373 176.300 0.006 0.000 0.963 21 D CA 1.326 55.325 54.000 -0.003 0.000 0.864 21 D CB 0.090 40.889 40.800 -0.001 0.000 0.936 21 D HN 0.479 nan 8.370 nan 0.000 0.505 22 A N 0.189 123.016 122.820 0.013 0.000 1.984 22 A HA 0.056 4.376 4.320 0.000 0.000 0.214 22 A C 2.192 179.785 177.584 0.015 0.000 1.173 22 A CA 0.234 52.282 52.037 0.018 0.000 0.673 22 A CB -0.195 18.823 19.000 0.031 0.000 0.830 22 A HN 0.128 nan 8.150 nan 0.000 0.453 23 I N -0.607 119.970 120.570 0.012 0.000 2.584 23 I HA -0.103 4.067 4.170 0.000 0.000 0.255 23 I C 2.044 178.164 176.117 0.004 0.000 1.145 23 I CA 0.546 61.851 61.300 0.009 0.000 1.462 23 I CB -0.056 37.949 38.000 0.007 0.000 1.102 23 I HN 0.084 nan 8.210 nan 0.000 0.433 24 V N 0.780 120.695 119.914 0.001 0.000 2.626 24 V HA -0.243 3.877 4.120 0.000 0.000 0.252 24 V C 2.410 178.505 176.094 0.001 0.000 1.067 24 V CA 1.735 64.035 62.300 -0.001 0.000 1.081 24 V CB -0.543 31.277 31.823 -0.005 0.000 0.686 24 V HN 0.449 nan 8.190 nan 0.000 0.468 25 E N -0.258 119.944 120.200 0.003 0.000 2.107 25 E HA -0.131 4.219 4.350 0.000 0.000 0.191 25 E C 2.098 178.701 176.600 0.005 0.000 0.982 25 E CA 0.992 57.395 56.400 0.005 0.000 0.809 25 E CB -0.029 29.675 29.700 0.007 0.000 0.756 25 E HN 0.507 nan 8.360 nan 0.000 0.459 26 M N 0.050 119.654 119.600 0.006 0.000 2.561 26 M HA 0.094 4.574 4.480 0.000 0.000 0.238 26 M C 1.417 177.720 176.300 0.005 0.000 1.131 26 M CA 0.322 55.626 55.300 0.007 0.000 1.046 26 M CB 0.461 33.067 32.600 0.009 0.000 1.532 26 M HN 0.163 nan 8.290 nan 0.000 0.497 27 I N -0.750 119.822 120.570 0.004 0.000 3.081 27 I HA -0.090 4.080 4.170 0.000 0.000 0.274 27 I C 1.873 177.991 176.117 0.002 0.000 1.178 27 I CA 0.628 61.929 61.300 0.002 0.000 1.460 27 I CB 0.130 38.130 38.000 0.001 0.000 1.137 27 I HN 0.235 nan 8.210 nan 0.000 0.443 28 E N 0.701 120.902 120.200 0.002 0.000 2.072 28 E HA -0.077 4.273 4.350 0.000 0.000 0.190 28 E C 1.140 177.741 176.600 0.002 0.000 0.982 28 E CA 0.969 57.370 56.400 0.001 0.000 0.803 28 E CB 0.140 29.840 29.700 0.001 0.000 0.755 28 E HN 0.438 nan 8.360 nan 0.000 0.453 64 N N -0.223 118.490 118.700 0.022 0.000 2.309 64 N HA -0.148 4.592 4.740 0.000 0.000 0.182 64 N C 1.124 176.636 175.510 0.004 0.000 1.018 64 N CA 1.650 54.707 53.050 0.012 0.000 0.876 64 N CB 0.117 38.610 38.487 0.011 0.000 0.972 64 N HN 0.602 nan 8.380 nan 0.000 0.434 65 T N -0.484 114.070 114.554 0.000 0.000 2.942 65 T HA 0.039 4.389 4.350 0.000 0.000 0.265 65 T C 1.848 176.534 174.700 -0.023 0.000 1.062 65 T CA 0.505 62.598 62.100 -0.012 0.000 1.139 65 T CB -0.288 68.569 68.868 -0.017 0.000 0.883 65 T HN 0.119 nan 8.240 nan 0.000 0.468 66 L N 0.047 121.257 121.223 -0.022 0.000 2.395 66 L HA 0.238 4.578 4.340 0.000 0.000 0.218 66 L C 2.403 179.262 176.870 -0.017 0.000 1.130 66 L CA 0.464 55.284 54.840 -0.033 0.000 0.826 66 L CB -0.428 41.612 42.059 -0.032 0.000 0.941 66 L HN 0.249 nan 8.230 nan 0.000 0.451 67 L N -0.871 120.348 121.223 -0.006 0.000 2.127 67 L HA -0.075 4.265 4.340 0.000 0.000 0.203 67 L C 2.324 179.190 176.870 -0.007 0.000 1.080 67 L CA 0.908 55.746 54.840 -0.002 0.000 0.768 67 L CB -0.341 41.721 42.059 0.004 0.000 0.924 67 L HN 0.210 nan 8.230 nan 0.000 0.444 68 E N 0.131 120.326 120.200 -0.009 0.000 2.153 68 E HA -0.242 4.108 4.350 0.000 0.000 0.194 68 E C 2.203 178.795 176.600 -0.015 0.000 0.988 68 E CA 0.822 57.216 56.400 -0.010 0.000 0.811 68 E CB 0.067 29.761 29.700 -0.010 0.000 0.746 68 E HN 0.178 nan 8.360 nan 0.000 0.466 69 R N 0.728 121.216 120.500 -0.021 0.000 2.092 69 R HA -0.046 4.294 4.340 0.000 0.000 0.231 69 R C 1.920 178.207 176.300 -0.023 0.000 1.119 69 R CA 1.417 57.501 56.100 -0.027 0.000 0.970 69 R CB -0.300 29.975 30.300 -0.041 0.000 0.864 69 R HN 0.126 nan 8.270 nan 0.000 0.440 70 A N -0.192 122.617 122.820 -0.019 0.000 2.016 70 A HA 0.037 4.357 4.320 0.000 0.000 0.217 70 A C 2.041 179.619 177.584 -0.010 0.000 1.162 70 A CA 0.759 52.787 52.037 -0.014 0.000 0.662 70 A CB -0.317 18.676 19.000 -0.010 0.000 0.812 70 A HN 0.318 nan 8.150 nan 0.000 0.450 71 L N -0.586 120.632 121.223 -0.009 0.000 2.156 71 L HA -0.105 4.235 4.340 0.000 0.000 0.208 71 L C 1.459 178.325 176.870 -0.008 0.000 1.095 71 L CA 0.954 55.790 54.840 -0.007 0.000 0.770 71 L CB -0.404 41.652 42.059 -0.005 0.000 0.914 71 L HN 0.238 nan 8.230 nan 0.000 0.439 72 D N -0.308 120.086 120.400 -0.010 0.000 2.348 72 D HA -0.045 4.595 4.640 0.000 0.000 0.216 72 D C 0.413 176.706 176.300 -0.010 0.000 0.970 72 D CA 0.731 54.725 54.000 -0.010 0.000 0.889 72 D CB -0.056 40.737 40.800 -0.013 0.000 0.912 72 D HN 0.315 nan 8.370 nan 0.000 0.524 73 D N 0.000 120.394 120.400 -0.011 0.000 0.000 73 D HA 0.000 4.640 4.640 0.000 0.000 0.000 73 D CA 0.000 53.994 54.000 -0.010 0.000 0.000 73 D CB 0.000 40.793 40.800 -0.012 0.000 0.000 73 D HN 0.000 nan 8.370 nan 0.000 0.000