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 3ccv_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 61.255 61.300 -0.075 0.000 1.566 12 I CB 0.000 37.966 38.000 -0.057 0.000 1.214 13 P HA 0.094 nan 4.420 nan 0.000 0.264 13 P C 0.912 178.108 177.300 -0.174 0.000 1.183 13 P CA 0.237 63.286 63.100 -0.086 0.000 0.763 13 P CB 0.871 32.521 31.700 -0.084 0.000 0.807 14 E N 2.135 122.324 120.200 -0.018 0.000 2.085 14 E HA -0.185 4.165 4.350 0.000 0.000 0.194 14 E C 1.685 178.280 176.600 -0.008 0.000 0.994 14 E CA 1.159 57.555 56.400 -0.007 0.000 0.801 14 E CB -0.262 29.472 29.700 0.057 0.000 0.743 14 E HN 0.723 nan 8.360 nan 0.000 0.453 15 W N 1.721 123.021 121.300 -0.000 0.000 2.350 15 W HA -0.138 4.522 4.660 -0.000 0.000 0.289 15 W C 1.230 177.749 176.519 -0.000 0.000 1.215 15 W CA 0.652 57.997 57.345 -0.000 0.000 1.236 15 W CB -0.505 28.955 29.460 -0.000 0.000 1.130 15 W HN -0.072 nan 8.180 nan 0.000 0.541 16 K N 0.741 120.534 120.400 -1.012 0.000 2.062 16 K HA -0.132 4.188 4.320 0.000 0.000 0.205 16 K C 2.376 178.745 176.600 -0.384 0.000 1.051 16 K CA 1.731 57.453 56.287 -0.941 0.000 0.941 16 K CB -0.304 31.596 32.500 -0.999 0.000 0.719 16 K HN 0.226 nan 8.250 nan 0.000 0.440 17 Q N 0.712 120.352 119.800 -0.267 0.000 2.079 17 Q HA -0.158 4.182 4.340 0.000 0.000 0.200 17 Q C 1.828 177.782 176.000 -0.078 0.000 0.974 17 Q CA 1.302 57.021 55.803 -0.140 0.000 0.840 17 Q CB 0.044 28.722 28.738 -0.100 0.000 0.898 17 Q HN 0.362 nan 8.270 nan 0.000 0.430 18 E N 0.465 120.639 120.200 -0.044 0.000 2.150 18 E HA -0.214 4.136 4.350 0.000 0.000 0.193 18 E C 1.810 178.420 176.600 0.016 0.000 0.985 18 E CA 0.958 57.363 56.400 0.008 0.000 0.814 18 E CB 0.104 29.837 29.700 0.054 0.000 0.752 18 E HN 0.231 nan 8.360 nan 0.000 0.466 19 E N 0.669 120.875 120.200 0.010 0.000 2.046 19 E HA -0.121 4.229 4.350 0.000 0.000 0.190 19 E C 1.989 178.585 176.600 -0.007 0.000 0.982 19 E CA 0.801 57.218 56.400 0.029 0.000 0.800 19 E CB -0.063 29.672 29.700 0.058 0.000 0.756 19 E HN -0.006 nan 8.360 nan 0.000 0.449 20 V N 1.764 121.650 119.914 -0.047 0.000 2.469 20 V HA -0.263 3.857 4.120 0.000 0.000 0.251 20 V C 1.637 177.717 176.094 -0.024 0.000 1.064 20 V CA 2.149 64.423 62.300 -0.043 0.000 1.066 20 V CB -0.587 31.196 31.823 -0.067 0.000 0.667 20 V HN 0.314 nan 8.190 nan 0.000 0.461 21 D N 0.429 120.818 120.400 -0.019 0.000 2.103 21 D HA -0.053 4.587 4.640 0.000 0.000 0.199 21 D C 2.271 178.571 176.300 -0.000 0.000 0.978 21 D CA 1.573 55.568 54.000 -0.010 0.000 0.829 21 D CB -0.303 40.493 40.800 -0.007 0.000 0.981 21 D HN 0.440 nan 8.370 nan 0.000 0.464 22 A N 0.751 123.576 122.820 0.008 0.000 2.019 22 A HA -0.116 4.204 4.320 0.000 0.000 0.219 22 A C 2.323 179.914 177.584 0.012 0.000 1.164 22 A CA 0.818 52.863 52.037 0.014 0.000 0.644 22 A CB -0.598 18.417 19.000 0.026 0.000 0.805 22 A HN 0.194 nan 8.150 nan 0.000 0.449 23 I N -0.752 119.823 120.570 0.008 0.000 2.277 23 I HA -0.144 4.026 4.170 0.000 0.000 0.243 23 I C 2.179 178.298 176.117 0.002 0.000 1.094 23 I CA 0.824 62.128 61.300 0.007 0.000 1.393 23 I CB -0.321 37.682 38.000 0.004 0.000 1.078 23 I HN 0.110 nan 8.210 nan 0.000 0.417 24 V N 0.971 120.884 119.914 -0.002 0.000 2.594 24 V HA -0.270 3.850 4.120 0.000 0.000 0.253 24 V C 2.421 178.515 176.094 -0.001 0.000 1.069 24 V CA 1.875 64.173 62.300 -0.004 0.000 1.082 24 V CB -0.704 31.115 31.823 -0.008 0.000 0.680 24 V HN 0.484 nan 8.190 nan 0.000 0.469 25 E N 0.132 120.333 120.200 0.001 0.000 2.046 25 E HA -0.149 4.201 4.350 0.000 0.000 0.190 25 E C 1.939 178.541 176.600 0.004 0.000 0.982 25 E CA 1.057 57.458 56.400 0.003 0.000 0.800 25 E CB -0.076 29.627 29.700 0.005 0.000 0.756 25 E HN 0.524 nan 8.360 nan 0.000 0.449 26 M N 0.506 120.110 119.600 0.005 0.000 2.639 26 M HA 0.130 4.610 4.480 0.000 0.000 0.220 26 M C 1.107 177.409 176.300 0.004 0.000 1.155 26 M CA 0.265 55.568 55.300 0.006 0.000 1.003 26 M CB 0.423 33.028 32.600 0.008 0.000 1.725 26 M HN 0.213 nan 8.290 nan 0.000 0.489 27 I N -1.040 119.531 120.570 0.003 0.000 3.718 27 I HA -0.043 4.127 4.170 0.000 0.000 0.297 27 I C 1.777 177.895 176.117 0.001 0.000 1.220 27 I CA 0.441 61.742 61.300 0.002 0.000 1.381 27 I CB 0.302 38.302 38.000 0.000 0.000 1.238 27 I HN 0.254 nan 8.210 nan 0.000 0.448 28 E N 0.904 121.104 120.200 0.001 0.000 2.107 28 E HA -0.074 4.276 4.350 0.000 0.000 0.191 28 E C 1.065 177.665 176.600 0.001 0.000 0.982 28 E CA 0.951 57.351 56.400 0.000 0.000 0.809 28 E CB 0.133 29.833 29.700 -0.000 0.000 0.756 28 E HN 0.425 nan 8.360 nan 0.000 0.459 64 N N -0.081 118.634 118.700 0.025 0.000 2.289 64 N HA -0.175 4.565 4.740 0.000 0.000 0.184 64 N C 1.254 176.769 175.510 0.007 0.000 1.016 64 N CA 1.811 54.870 53.050 0.015 0.000 0.872 64 N CB 0.086 38.581 38.487 0.013 0.000 0.973 64 N HN 0.614 nan 8.380 nan 0.000 0.433 65 T N -0.112 114.445 114.554 0.006 0.000 2.857 65 T HA 0.001 4.351 4.350 0.000 0.000 0.266 65 T C 1.894 176.583 174.700 -0.019 0.000 1.048 65 T CA 0.584 62.679 62.100 -0.007 0.000 1.139 65 T CB -0.428 68.434 68.868 -0.010 0.000 0.874 65 T HN 0.126 nan 8.240 nan 0.000 0.455 66 L N 0.185 121.397 121.223 -0.018 0.000 2.376 66 L HA 0.174 4.514 4.340 0.000 0.000 0.219 66 L C 2.498 179.358 176.870 -0.017 0.000 1.133 66 L CA 0.559 55.380 54.840 -0.032 0.000 0.816 66 L CB -0.539 41.501 42.059 -0.031 0.000 0.933 66 L HN 0.274 nan 8.230 nan 0.000 0.449 67 L N -0.714 120.506 121.223 -0.004 0.000 2.102 67 L HA -0.093 4.247 4.340 0.000 0.000 0.202 67 L C 2.400 179.267 176.870 -0.006 0.000 1.076 67 L CA 0.996 55.835 54.840 -0.001 0.000 0.761 67 L CB -0.427 41.635 42.059 0.005 0.000 0.921 67 L HN 0.210 nan 8.230 nan 0.000 0.444 68 E N 0.121 120.316 120.200 -0.007 0.000 2.118 68 E HA -0.270 4.080 4.350 0.000 0.000 0.195 68 E C 2.212 178.804 176.600 -0.014 0.000 0.992 68 E CA 1.063 57.458 56.400 -0.008 0.000 0.804 68 E CB -0.010 29.685 29.700 -0.008 0.000 0.741 68 E HN 0.194 nan 8.360 nan 0.000 0.458 69 R N 0.991 121.479 120.500 -0.020 0.000 2.070 69 R HA -0.100 4.240 4.340 0.000 0.000 0.233 69 R C 2.073 178.359 176.300 -0.023 0.000 1.137 69 R CA 1.667 57.751 56.100 -0.027 0.000 0.945 69 R CB -0.605 29.671 30.300 -0.041 0.000 0.845 69 R HN 0.144 nan 8.270 nan 0.000 0.430 70 A N -0.002 122.806 122.820 -0.021 0.000 2.070 70 A HA -0.055 4.265 4.320 0.000 0.000 0.220 70 A C 2.076 179.653 177.584 -0.011 0.000 1.159 70 A CA 1.160 53.187 52.037 -0.016 0.000 0.656 70 A CB -0.466 18.527 19.000 -0.012 0.000 0.800 70 A HN 0.340 nan 8.150 nan 0.000 0.453 71 L N -1.015 120.202 121.223 -0.010 0.000 2.071 71 L HA -0.090 4.250 4.340 0.000 0.000 0.201 71 L C 1.968 178.833 176.870 -0.009 0.000 1.076 71 L CA 1.026 55.862 54.840 -0.007 0.000 0.755 71 L CB -0.758 41.297 42.059 -0.006 0.000 0.915 71 L HN 0.211 nan 8.230 nan 0.000 0.445 72 D N 0.650 121.043 120.400 -0.010 0.000 2.244 72 D HA -0.158 4.482 4.640 0.000 0.000 0.197 72 D C 0.439 176.732 176.300 -0.011 0.000 1.006 72 D CA 1.304 55.297 54.000 -0.011 0.000 0.888 72 D CB -0.252 40.539 40.800 -0.013 0.000 0.912 72 D HN 0.568 nan 8.370 nan 0.000 0.452 73 D N 0.000 120.393 120.400 -0.012 0.000 0.000 73 D HA 0.000 4.640 4.640 0.000 0.000 0.000 73 D CA 0.000 53.993 54.000 -0.011 0.000 0.000 73 D CB 0.000 40.792 40.800 -0.014 0.000 0.000 73 D HN 0.000 nan 8.370 nan 0.000 0.000