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 3a0h_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 0.000 176.240 176.300 -0.100 0.000 1.140 5001 M CA 0.000 55.267 55.300 -0.055 0.000 0.988 5001 M CB 0.000 32.568 32.600 -0.054 0.000 1.302 5002 E N 1.421 121.550 120.200 -0.119 0.000 2.209 5002 E HA -0.115 4.236 4.350 0.002 0.000 0.196 5002 E C 1.450 177.789 176.600 -0.434 0.000 0.993 5002 E CA 2.307 58.534 56.400 -0.288 0.000 0.819 5002 E CB -1.081 28.495 29.700 -0.207 0.000 0.745 5002 E HN 0.804 nan 8.360 nan 0.000 0.477 5003 T N -0.855 113.673 114.554 -0.043 0.000 3.113 5003 T HA 0.003 4.353 4.350 0.002 0.000 0.263 5003 T C 1.702 176.455 174.700 0.088 0.000 1.143 5003 T CA 0.703 62.929 62.100 0.211 0.000 1.090 5003 T CB -0.310 68.683 68.868 0.208 0.000 0.922 5003 T HN 0.350 nan 8.240 nan 0.000 0.521 5004 I N 0.759 121.314 120.570 -0.026 0.000 2.494 5004 I HA 0.009 4.180 4.170 0.002 0.000 0.250 5004 I C 1.796 177.916 176.117 0.006 0.000 1.112 5004 I CA 1.199 62.498 61.300 -0.001 0.000 1.438 5004 I CB -1.605 36.373 38.000 -0.036 0.000 1.111 5004 I HN 0.097 nan 8.210 nan 0.000 0.431 5005 T N 1.844 116.321 114.554 -0.128 0.000 2.737 5005 T HA -0.202 4.148 4.350 0.002 0.000 0.269 5005 T C 1.750 176.435 174.700 -0.026 0.000 1.040 5005 T CA 2.257 64.281 62.100 -0.128 0.000 1.142 5005 T CB -0.493 68.183 68.868 -0.320 0.000 0.861 5005 T HN 0.430 nan 8.240 nan 0.000 0.456 5006 Y N 0.539 120.900 120.300 0.101 0.000 2.153 5006 Y HA 0.036 4.588 4.550 0.003 0.000 0.289 5006 Y C 2.595 178.580 175.900 0.142 0.000 1.127 5006 Y CA -0.258 57.907 58.100 0.108 0.000 1.131 5006 Y CB -1.107 37.401 38.460 0.081 0.000 0.995 5006 Y HN -0.015 nan 8.280 nan 0.000 0.505 5007 V N -0.094 119.971 119.914 0.251 0.000 2.626 5007 V HA -0.266 3.855 4.120 0.002 0.000 0.252 5007 V C 2.087 178.286 176.094 0.175 0.000 1.067 5007 V CA 1.565 63.953 62.300 0.147 0.000 1.081 5007 V CB -0.838 31.010 31.823 0.041 0.000 0.686 5007 V HN 0.408 nan 8.190 nan 0.000 0.468 5008 F N 0.407 120.377 119.950 0.033 0.000 2.128 5008 F HA -0.101 4.428 4.527 0.004 0.000 0.295 5008 F C 2.001 177.813 175.800 0.020 0.000 1.100 5008 F CA 1.460 59.462 58.000 0.002 0.000 1.260 5008 F CB -0.219 38.763 39.000 -0.030 0.000 1.009 5008 F HN 0.058 nan 8.300 nan 0.000 0.476 5009 I N -0.580 119.971 120.570 -0.031 0.000 2.058 5009 I HA -0.324 3.847 4.170 0.002 0.000 0.235 5009 I C 2.367 178.400 176.117 -0.141 0.000 1.053 5009 I CA 1.782 62.972 61.300 -0.182 0.000 1.313 5009 I CB -0.826 37.178 38.000 0.008 0.000 1.039 5009 I HN 0.172 nan 8.210 nan 0.000 0.396 5010 F N 1.571 121.445 119.950 -0.126 0.000 2.101 5010 F HA -0.413 4.113 4.527 -0.002 0.000 0.298 5010 F C 2.285 177.969 175.800 -0.194 0.000 1.076 5010 F CA 1.866 59.794 58.000 -0.120 0.000 1.248 5010 F CB -0.597 38.378 39.000 -0.041 0.000 0.999 5010 F HN 0.121 nan 8.300 nan 0.000 0.488 5011 A N -1.254 121.654 122.820 0.147 0.000 1.844 5011 A HA -0.140 4.181 4.320 0.002 0.000 0.212 5011 A C 2.357 179.796 177.584 -0.240 0.000 1.221 5011 A CA 1.135 53.167 52.037 -0.009 0.000 0.607 5011 A CB -1.628 17.351 19.000 -0.037 0.000 0.878 5011 A HN 0.525 nan 8.150 nan 0.000 0.451 5012 C N -0.347 118.696 119.300 -0.428 0.000 2.397 5012 C HA -0.212 4.249 4.460 0.002 0.000 0.279 5012 C C 2.533 177.252 174.990 -0.452 0.000 1.206 5012 C CA 1.453 60.163 59.018 -0.514 0.000 1.818 5012 C CB -1.509 25.750 27.740 -0.801 0.000 2.087 5012 C HN 0.579 nan 8.230 nan 0.000 0.488 5013 I N -0.689 119.606 120.570 -0.459 0.000 2.406 5013 I HA -0.119 4.051 4.170 0.002 0.000 0.249 5013 I C 2.313 177.877 176.117 -0.922 0.000 1.122 5013 I CA 1.149 62.080 61.300 -0.615 0.000 1.431 5013 I CB -0.396 37.240 38.000 -0.607 0.000 1.087 5013 I HN 0.327 nan 8.210 nan 0.000 0.424 5014 I N 0.857 121.054 120.570 -0.622 0.000 2.361 5014 I HA -0.267 3.904 4.170 0.002 0.000 0.251 5014 I C 2.451 178.411 176.117 -0.262 0.000 1.133 5014 I CA 1.294 62.343 61.300 -0.418 0.000 1.413 5014 I CB 0.053 38.009 38.000 -0.075 0.000 1.073 5014 I HN 0.170 nan 8.210 nan 0.000 0.424 5015 A N -0.251 122.376 122.820 -0.322 0.000 2.123 5015 A HA -0.043 4.278 4.320 0.002 0.000 0.214 5015 A C 1.900 179.290 177.584 -0.324 0.000 1.152 5015 A CA 0.452 52.314 52.037 -0.292 0.000 0.728 5015 A CB -0.325 18.440 19.000 -0.393 0.000 0.814 5015 A HN 0.418 nan 8.150 nan 0.000 0.464 5016 L N -1.543 119.461 121.223 -0.364 0.000 2.554 5016 L HA 0.224 4.565 4.340 0.002 0.000 0.226 5016 L C 1.651 178.536 176.870 0.025 0.000 1.137 5016 L CA 1.093 55.788 54.840 -0.243 0.000 0.863 5016 L CB -0.500 41.393 42.059 -0.277 0.000 0.985 5016 L HN 0.519 nan 8.230 nan 0.000 0.451 5017 F N -3.046 116.857 119.950 -0.078 0.000 2.262 5017 F HA -0.148 4.382 4.527 0.005 0.000 0.292 5017 F C 2.121 177.895 175.800 -0.043 0.000 1.081 5017 F CA -0.043 57.924 58.000 -0.055 0.000 1.355 5017 F CB -0.152 38.809 39.000 -0.066 0.000 1.069 5017 F HN 0.070 nan 8.300 nan 0.000 0.506 5018 F N 1.411 121.348 119.950 -0.022 0.000 2.000 5018 F HA -0.290 4.236 4.527 -0.001 0.000 0.296 5018 F C 2.195 177.999 175.800 0.006 0.000 1.159 5018 F CA 1.456 59.365 58.000 -0.150 0.000 1.183 5018 F CB -1.194 37.763 39.000 -0.073 0.000 0.959 5018 F HN -0.132 nan 8.300 nan 0.000 0.490 5019 F N 0.289 120.137 119.950 -0.171 0.000 2.063 5019 F HA -0.300 4.227 4.527 0.001 0.000 0.298 5019 F C 2.596 178.361 175.800 -0.058 0.000 1.109 5019 F CA 0.693 58.549 58.000 -0.241 0.000 1.212 5019 F CB -1.160 37.777 39.000 -0.105 0.000 0.973 5019 F HN 0.130 nan 8.300 nan 0.000 0.480 5020 A N 0.104 123.053 122.820 0.216 0.000 2.131 5020 A HA -0.124 4.196 4.320 0.002 0.000 0.220 5020 A C 1.938 179.606 177.584 0.140 0.000 1.158 5020 A CA 1.474 53.610 52.037 0.164 0.000 0.665 5020 A CB -0.900 18.194 19.000 0.155 0.000 0.795 5020 A HN 0.525 nan 8.150 nan 0.000 0.460 5021 I N -3.227 117.417 120.570 0.123 0.000 2.947 5021 I HA 0.083 4.253 4.170 0.002 0.000 0.263 5021 I C 1.537 177.939 176.117 0.474 0.000 1.130 5021 I CA 0.424 61.852 61.300 0.212 0.000 1.448 5021 I CB -0.070 38.014 38.000 0.140 0.000 1.222 5021 I HN 0.171 nan 8.210 nan 0.000 0.453 5022 F N -0.043 119.883 119.950 -0.040 0.000 2.656 5022 F HA 0.235 4.761 4.527 -0.000 0.000 0.291 5022 F C 1.475 177.466 175.800 0.318 0.000 1.122 5022 F CA 0.184 58.194 58.000 0.017 0.000 1.427 5022 F CB -0.437 38.440 39.000 -0.205 0.000 1.125 5022 F HN -0.067 nan 8.300 nan 0.000 0.583 5023 F N 0.837 120.772 119.950 -0.026 0.000 2.805 5023 F HA 0.232 4.760 4.527 0.002 0.000 0.317 5023 F C 0.516 176.300 175.800 -0.027 0.000 1.146 5023 F CA -1.156 56.784 58.000 -0.100 0.000 1.265 5023 F CB 0.137 38.972 39.000 -0.274 0.000 0.992 5023 F HN -0.246 nan 8.300 nan 0.000 0.511 5024 R N 0.444 121.060 120.500 0.192 0.000 2.582 5024 R HA 0.117 4.458 4.340 0.002 0.000 0.271 5024 R C -0.199 176.147 176.300 0.076 0.000 1.078 5024 R CA -0.369 55.808 56.100 0.127 0.000 1.127 5024 R CB 0.213 30.584 30.300 0.118 0.000 1.038 5024 R HN 0.179 nan 8.270 nan 0.000 0.500 5025 E N 3.722 123.958 120.200 0.059 0.000 2.265 5025 E HA 0.090 4.441 4.350 0.002 0.000 0.272 5025 E C -1.601 175.012 176.600 0.023 0.000 1.067 5025 E CA -1.859 54.559 56.400 0.032 0.000 0.900 5025 E CB 0.461 30.179 29.700 0.029 0.000 1.017 5025 E HN 0.550 nan 8.360 nan 0.000 0.431 5026 P HA 0.098 nan 4.420 nan 0.000 0.270 5026 P C -2.514 174.786 177.300 -0.000 0.000 1.223 5026 P CA -1.149 61.951 63.100 -0.000 0.000 0.785 5026 P CB 0.104 31.794 31.700 -0.016 0.000 0.923 5027 P HA 0.228 nan 4.420 nan 0.000 0.286 5027 P C -0.360 176.936 177.300 -0.006 0.000 1.321 5027 P CA -0.210 62.889 63.100 -0.001 0.000 0.790 5027 P CB 0.560 32.260 31.700 -0.001 0.000 0.897 5028 R N 4.097 124.593 120.500 -0.005 0.000 2.230 5028 R HA 0.343 4.684 4.340 0.002 0.000 0.337 5028 R C 0.366 176.662 176.300 -0.007 0.000 1.063 5028 R CA -0.811 55.284 56.100 -0.008 0.000 0.935 5028 R CB 0.276 30.572 30.300 -0.008 0.000 1.121 5028 R HN 0.556 nan 8.270 nan 0.000 0.486 5029 I N 3.293 123.858 120.570 -0.008 0.000 2.577 5029 I HA -0.005 4.165 4.170 0.002 0.000 0.299 5029 I C 0.364 176.477 176.117 -0.007 0.000 1.157 5029 I CA 0.644 61.940 61.300 -0.007 0.000 1.418 5029 I CB -0.434 37.561 38.000 -0.008 0.000 1.467 5029 I HN 0.287 nan 8.210 nan 0.000 0.624 5030 T N 0.000 114.551 114.554 -0.006 0.000 3.816 5030 T HA 0.000 4.351 4.350 0.002 0.000 0.228 5030 T CA 0.000 62.097 62.100 -0.005 0.000 1.349 5030 T CB 0.000 68.865 68.868 -0.005 0.000 0.612 5030 T HN 0.000 nan 8.240 nan 0.000 0.658