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 3a0b_1_t DATA FIRST_RESID 5001 DATA SEQUENCE METITYVFIF ACIIALFFFA IFFREPPRIT 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 5001 M HA 0.000 nan 4.480 nan 0.000 0.227 5001 M C 0.000 176.204 176.300 -0.160 0.000 1.140 5001 M CA 0.000 55.227 55.300 -0.121 0.000 0.988 5001 M CB 0.000 32.547 32.600 -0.088 0.000 1.302 5002 E N 0.169 120.210 120.200 -0.266 0.000 5.150 5002 E HA -0.346 4.005 4.350 0.002 0.000 0.167 5002 E C 0.185 176.426 176.600 -0.598 0.000 1.196 5002 E CA 2.866 59.023 56.400 -0.405 0.000 2.189 5002 E CB -1.279 28.333 29.700 -0.148 0.000 1.820 5002 E HN 1.082 nan 8.360 nan 0.000 0.420 5003 T N -2.105 112.326 114.554 -0.204 0.000 3.046 5003 T HA 0.137 4.488 4.350 0.002 0.000 0.242 5003 T C 1.732 176.411 174.700 -0.035 0.000 1.018 5003 T CA 0.741 62.837 62.100 -0.006 0.000 1.131 5003 T CB -0.123 68.781 68.868 0.060 0.000 0.904 5003 T HN 0.159 nan 8.240 nan 0.000 0.459 5004 I N 2.945 123.468 120.570 -0.078 0.000 2.264 5004 I HA -0.099 4.072 4.170 0.002 0.000 0.248 5004 I C 2.700 178.795 176.117 -0.038 0.000 1.111 5004 I CA 1.280 62.545 61.300 -0.059 0.000 1.382 5004 I CB -1.316 36.628 38.000 -0.093 0.000 1.060 5004 I HN 0.322 nan 8.210 nan 0.000 0.418 5005 T N -0.554 113.926 114.554 -0.124 0.000 2.777 5005 T HA -0.159 4.192 4.350 0.002 0.000 0.266 5005 T C 1.832 176.587 174.700 0.092 0.000 1.040 5005 T CA 1.275 63.340 62.100 -0.057 0.000 1.141 5005 T CB -0.348 68.392 68.868 -0.212 0.000 0.868 5005 T HN 0.147 nan 8.240 nan 0.000 0.444 5006 Y N 0.904 121.268 120.300 0.107 0.000 2.181 5006 Y HA -0.008 4.544 4.550 0.004 0.000 0.288 5006 Y C 2.539 178.530 175.900 0.151 0.000 1.146 5006 Y CA -0.413 57.757 58.100 0.116 0.000 1.164 5006 Y CB -1.169 37.340 38.460 0.082 0.000 0.982 5006 Y HN 0.022 nan 8.280 nan 0.000 0.515 5007 V N -0.742 119.328 119.914 0.261 0.000 2.809 5007 V HA -0.221 3.900 4.120 0.002 0.000 0.256 5007 V C 1.971 178.205 176.094 0.234 0.000 1.080 5007 V CA 1.168 63.565 62.300 0.161 0.000 1.102 5007 V CB -0.682 31.182 31.823 0.069 0.000 0.705 5007 V HN 0.297 nan 8.190 nan 0.000 0.475 5008 F N 0.596 120.590 119.950 0.074 0.000 2.104 5008 F HA 0.025 4.554 4.527 0.003 0.000 0.288 5008 F C 2.091 177.931 175.800 0.068 0.000 1.107 5008 F CA 1.359 59.385 58.000 0.044 0.000 1.208 5008 F CB -0.363 38.640 39.000 0.005 0.000 1.033 5008 F HN 0.007 nan 8.300 nan 0.000 0.478 5009 I N -0.304 120.301 120.570 0.058 0.000 2.381 5009 I HA -0.344 3.827 4.170 0.002 0.000 0.255 5009 I C 2.257 178.332 176.117 -0.070 0.000 1.140 5009 I CA 1.336 62.586 61.300 -0.083 0.000 1.404 5009 I CB -0.590 37.447 38.000 0.060 0.000 1.075 5009 I HN 0.210 nan 8.210 nan 0.000 0.433 5010 F N 1.640 121.534 119.950 -0.093 0.000 2.094 5010 F HA 0.024 4.550 4.527 -0.003 0.000 0.291 5010 F C 2.509 178.213 175.800 -0.159 0.000 1.109 5010 F CA 1.177 59.118 58.000 -0.098 0.000 1.221 5010 F CB -0.562 38.428 39.000 -0.017 0.000 1.014 5010 F HN -0.049 nan 8.300 nan 0.000 0.473 5011 A N -1.198 121.769 122.820 0.245 0.000 2.272 5011 A HA -0.169 4.153 4.320 0.002 0.000 0.213 5011 A C 1.980 179.495 177.584 -0.116 0.000 1.183 5011 A CA 1.576 53.665 52.037 0.087 0.000 0.719 5011 A CB -1.672 17.359 19.000 0.051 0.000 0.771 5011 A HN 0.555 nan 8.150 nan 0.000 0.484 5012 C N -1.279 117.869 119.300 -0.253 0.000 2.791 5012 C HA 0.242 4.704 4.460 0.002 0.000 0.288 5012 C C 2.162 176.919 174.990 -0.388 0.000 1.271 5012 C CA -0.198 58.603 59.018 -0.362 0.000 1.726 5012 C CB -0.536 26.907 27.740 -0.494 0.000 2.145 5012 C HN 0.602 nan 8.230 nan 0.000 0.572 5013 I N 0.924 121.233 120.570 -0.435 0.000 2.676 5013 I HA -0.085 4.086 4.170 0.002 0.000 0.259 5013 I C 2.275 177.838 176.117 -0.924 0.000 1.194 5013 I CA 1.465 62.318 61.300 -0.744 0.000 1.473 5013 I CB -0.659 36.859 38.000 -0.803 0.000 1.096 5013 I HN 0.263 nan 8.210 nan 0.000 0.443 5014 I N 0.897 121.243 120.570 -0.373 0.000 2.480 5014 I HA -0.107 4.064 4.170 0.002 0.000 0.251 5014 I C 2.659 178.757 176.117 -0.031 0.000 1.124 5014 I CA 1.049 62.315 61.300 -0.057 0.000 1.444 5014 I CB -0.795 37.264 38.000 0.098 0.000 1.098 5014 I HN 0.058 nan 8.210 nan 0.000 0.428 5015 A N 0.677 123.382 122.820 -0.192 0.000 1.855 5015 A HA -0.153 4.168 4.320 0.002 0.000 0.215 5015 A C 2.157 179.580 177.584 -0.268 0.000 1.191 5015 A CA 0.887 52.744 52.037 -0.299 0.000 0.613 5015 A CB -0.995 17.719 19.000 -0.476 0.000 0.829 5015 A HN 0.324 nan 8.150 nan 0.000 0.442 5016 L N -0.862 120.183 121.223 -0.296 0.000 2.351 5016 L HA -0.156 4.185 4.340 0.002 0.000 0.220 5016 L C 1.994 178.919 176.870 0.091 0.000 1.127 5016 L CA 1.669 56.414 54.840 -0.159 0.000 0.786 5016 L CB -1.053 40.844 42.059 -0.269 0.000 0.914 5016 L HN 0.573 nan 8.230 nan 0.000 0.443 5017 F N -1.974 117.982 119.950 0.010 0.000 2.188 5017 F HA -0.232 4.298 4.527 0.005 0.000 0.289 5017 F C 2.405 178.255 175.800 0.083 0.000 1.082 5017 F CA 0.336 58.353 58.000 0.028 0.000 1.282 5017 F CB -0.423 38.594 39.000 0.029 0.000 1.060 5017 F HN -0.016 nan 8.300 nan 0.000 0.493 5018 F N 0.946 121.059 119.950 0.271 0.000 2.087 5018 F HA -0.325 4.202 4.527 -0.000 0.000 0.299 5018 F C 2.007 178.050 175.800 0.406 0.000 1.100 5018 F CA 1.601 59.810 58.000 0.348 0.000 1.226 5018 F CB -0.790 38.418 39.000 0.347 0.000 0.983 5018 F HN -0.130 nan 8.300 nan 0.000 0.479 5019 F N 0.605 120.635 119.950 0.133 0.000 2.202 5019 F HA -0.058 4.470 4.527 0.001 0.000 0.301 5019 F C 2.480 178.273 175.800 -0.012 0.000 1.082 5019 F CA 0.875 58.845 58.000 -0.051 0.000 1.313 5019 F CB -1.548 37.421 39.000 -0.051 0.000 1.024 5019 F HN 0.119 nan 8.300 nan 0.000 0.495 5020 A N -1.122 121.789 122.820 0.152 0.000 2.345 5020 A HA 0.304 4.625 4.320 0.002 0.000 0.225 5020 A C 1.660 179.173 177.584 -0.117 0.000 1.243 5020 A CA 0.110 52.175 52.037 0.046 0.000 0.875 5020 A CB -0.634 18.412 19.000 0.077 0.000 0.929 5020 A HN 0.343 nan 8.150 nan 0.000 0.502 5021 I N -2.840 117.526 120.570 -0.340 0.000 4.288 5021 I HA 0.231 4.402 4.170 0.002 0.000 0.331 5021 I C 0.699 176.230 176.117 -0.976 0.000 1.322 5021 I CA 0.416 61.305 61.300 -0.685 0.000 1.149 5021 I CB 0.447 37.883 38.000 -0.939 0.000 1.112 5021 I HN 0.230 nan 8.210 nan 0.000 0.403 5022 F N -0.966 118.943 119.950 -0.067 0.000 2.856 5022 F HA 0.288 4.816 4.527 0.001 0.000 0.338 5022 F C 0.947 176.725 175.800 -0.037 0.000 1.005 5022 F CA -0.410 57.528 58.000 -0.102 0.000 1.155 5022 F CB 0.039 38.883 39.000 -0.261 0.000 1.010 5022 F HN -0.204 nan 8.300 nan 0.000 0.587 5023 F N 2.682 122.552 119.950 -0.134 0.000 2.925 5023 F HA 0.291 4.818 4.527 0.001 0.000 0.302 5023 F C 0.900 176.637 175.800 -0.105 0.000 1.189 5023 F CA -1.054 56.861 58.000 -0.142 0.000 1.346 5023 F CB -0.406 38.433 39.000 -0.268 0.000 0.954 5023 F HN -0.178 nan 8.300 nan 0.000 0.506 5024 R N 0.705 121.219 120.500 0.023 0.000 2.347 5024 R HA 0.227 4.568 4.340 0.002 0.000 0.304 5024 R C -0.102 176.184 176.300 -0.024 0.000 1.072 5024 R CA -0.418 55.678 56.100 -0.008 0.000 0.980 5024 R CB 0.030 30.304 30.300 -0.043 0.000 0.986 5024 R HN 0.434 nan 8.270 nan 0.000 0.448 5025 E N 4.077 124.270 120.200 -0.012 0.000 2.029 5025 E HA 0.193 4.544 4.350 0.002 0.000 0.276 5025 E C -1.891 174.693 176.600 -0.026 0.000 1.163 5025 E CA -2.038 54.348 56.400 -0.024 0.000 0.909 5025 E CB 0.129 29.823 29.700 -0.011 0.000 1.046 5025 E HN 0.421 nan 8.360 nan 0.000 0.406 5026 P HA -0.111 nan 4.420 nan 0.000 0.267 5026 P C -2.273 175.013 177.300 -0.023 0.000 1.158 5026 P CA -0.318 62.764 63.100 -0.030 0.000 0.756 5026 P CB -0.085 31.594 31.700 -0.034 0.000 0.766 5027 P HA 0.227 nan 4.420 nan 0.000 0.293 5027 P C -0.589 176.702 177.300 -0.015 0.000 1.313 5027 P CA -0.340 62.750 63.100 -0.016 0.000 0.787 5027 P CB 0.932 32.622 31.700 -0.016 0.000 0.910 5028 R N 4.141 124.633 120.500 -0.013 0.000 2.221 5028 R HA 0.301 4.642 4.340 0.002 0.000 0.327 5028 R C 0.418 176.712 176.300 -0.010 0.000 1.033 5028 R CA -0.818 55.275 56.100 -0.012 0.000 0.887 5028 R CB 0.597 30.890 30.300 -0.012 0.000 1.057 5028 R HN 0.514 nan 8.270 nan 0.000 0.455 5029 I N 1.296 121.860 120.570 -0.010 0.000 2.278 5029 I HA 0.234 4.406 4.170 0.002 0.000 0.296 5029 I C 0.103 176.215 176.117 -0.008 0.000 1.121 5029 I CA -0.271 61.023 61.300 -0.009 0.000 1.267 5029 I CB -0.544 37.451 38.000 -0.009 0.000 1.447 5029 I HN 0.354 nan 8.210 nan 0.000 0.509 5030 T N 0.000 114.550 114.554 -0.007 0.000 3.816 5030 T HA 0.000 4.351 4.350 0.002 0.000 0.228 5030 T CA 0.000 62.096 62.100 -0.006 0.000 1.349 5030 T CB 0.000 68.864 68.868 -0.006 0.000 0.612 5030 T HN 0.000 nan 8.240 nan 0.000 0.658