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 2ddl_1_A DATA FIRST_RESID 1 DATA SEQUENCE AFcNLRMcQL ScRKSLGcLL GKcIGDKcKc YGc 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 A HA 0.000 4.335 4.320 0.024 0.000 0.244 1 A C 0.000 177.680 177.584 0.161 0.000 1.274 1 A CA 0.000 52.066 52.037 0.049 0.000 0.836 1 A CB 0.000 18.991 19.000 -0.015 0.000 0.831 2 F N -3.000 116.948 119.950 -0.003 0.000 2.106 2 F HA -0.248 4.277 4.527 -0.003 0.000 0.455 2 F C -0.797 174.998 175.800 -0.007 0.000 1.234 2 F CA -0.595 57.402 58.000 -0.005 0.000 1.451 2 F CB 0.331 39.326 39.000 -0.009 0.000 2.694 2 F HN -0.345 7.923 8.300 -0.054 0.000 0.680 3 c N 2.471 121.276 118.600 0.342 0.000 2.681 3 c HA -0.252 4.386 4.570 0.114 0.000 0.396 3 c C -0.420 173.718 174.090 0.079 0.000 1.363 3 c CA -0.434 55.984 56.329 0.148 0.000 1.366 3 c CB -2.568 40.009 42.510 0.112 0.000 2.251 3 c HN 0.054 8.616 8.230 0.553 0.000 0.619 4 N N 3.019 121.759 118.700 0.067 0.000 2.556 4 N HA -0.322 4.439 4.740 0.036 0.000 0.288 4 N C -0.378 175.143 175.510 0.018 0.000 1.226 4 N CA 0.503 53.574 53.050 0.034 0.000 0.719 4 N CB -0.484 38.011 38.487 0.013 0.000 0.923 4 N HN 0.145 8.570 8.380 0.076 0.000 0.544 5 L N 3.237 124.485 121.223 0.040 0.000 1.973 5 L HA -0.281 4.045 4.340 -0.023 0.000 0.208 5 L C 0.840 177.703 176.870 -0.012 0.000 1.073 5 L CA 3.385 58.234 54.840 0.016 0.000 0.746 5 L CB -0.513 41.583 42.059 0.062 0.000 0.891 5 L HN 0.104 8.372 8.230 0.063 0.000 0.433 6 R N -1.137 119.364 120.500 0.001 0.000 2.143 6 R HA -0.463 3.871 4.340 -0.009 0.000 0.239 6 R C 2.201 178.490 176.300 -0.018 0.000 1.126 6 R CA 3.281 59.376 56.100 -0.007 0.000 0.927 6 R CB -0.711 29.589 30.300 0.000 0.000 0.860 6 R HN -0.191 8.088 8.270 0.014 0.000 0.433 7 M N -1.411 118.180 119.600 -0.014 0.000 2.108 7 M HA -0.344 4.125 4.480 -0.018 0.000 0.257 7 M C 2.121 178.400 176.300 -0.035 0.000 1.071 7 M CA 3.149 58.437 55.300 -0.020 0.000 1.093 7 M CB -0.277 32.315 32.600 -0.014 0.000 1.345 7 M HN -0.613 7.840 8.290 -0.007 -0.168 0.403 8 c N -0.196 118.375 118.600 -0.047 0.000 2.398 8 c HA -0.518 4.005 4.570 -0.077 0.000 0.276 8 c C 2.099 176.141 174.090 -0.080 0.000 1.222 8 c CA 4.057 60.338 56.329 -0.079 0.000 1.746 8 c CB -1.949 40.490 42.510 -0.119 0.000 2.039 8 c HN -0.229 7.877 8.230 -0.038 0.101 0.470 9 Q N -1.410 118.350 119.800 -0.067 0.000 2.156 9 Q HA -0.424 3.872 4.340 -0.073 0.000 0.211 9 Q C 2.442 178.412 176.000 -0.050 0.000 0.995 9 Q CA 3.499 59.267 55.803 -0.059 0.000 0.877 9 Q CB -0.631 28.083 28.738 -0.040 0.000 0.920 9 Q HN 0.273 8.425 8.270 -0.057 0.083 0.416 10 L N -0.547 120.651 121.223 -0.041 0.000 1.971 10 L HA -0.355 3.968 4.340 -0.029 0.000 0.215 10 L C 1.935 178.782 176.870 -0.039 0.000 1.072 10 L CA 3.799 58.619 54.840 -0.034 0.000 0.758 10 L CB -0.479 41.563 42.059 -0.028 0.000 0.889 10 L HN -0.383 7.707 8.230 -0.039 0.117 0.433 11 S N -1.394 114.277 115.700 -0.047 0.000 2.402 11 S HA -0.333 4.112 4.470 -0.041 0.000 0.233 11 S C 2.576 177.142 174.600 -0.057 0.000 1.030 11 S CA 3.535 61.704 58.200 -0.051 0.000 1.003 11 S CB -0.959 62.203 63.200 -0.063 0.000 0.813 11 S HN -0.317 7.892 8.310 -0.050 0.071 0.477 12 c N 1.675 120.235 118.600 -0.066 0.000 2.486 12 c HA 0.034 4.588 4.570 -0.071 -0.027 0.279 12 c C 2.830 176.893 174.090 -0.046 0.000 1.302 12 c CA 1.939 58.228 56.329 -0.067 0.000 1.720 12 c CB -1.148 41.312 42.510 -0.084 0.000 2.030 12 c HN -0.655 7.388 8.230 -0.069 0.145 0.490 13 R N -0.284 120.192 120.500 -0.040 0.000 2.091 13 R HA -0.357 3.967 4.340 -0.027 0.000 0.238 13 R C 2.008 178.293 176.300 -0.024 0.000 1.136 13 R CA 3.076 59.159 56.100 -0.029 0.000 0.959 13 R CB -0.064 30.221 30.300 -0.025 0.000 0.856 13 R HN 0.395 8.430 8.270 -0.043 0.209 0.437 14 K N -3.359 117.026 120.400 -0.026 0.000 2.044 14 K HA -0.106 4.204 4.320 -0.018 0.000 0.204 14 K C 1.762 178.348 176.600 -0.022 0.000 1.045 14 K CA 2.295 58.569 56.287 -0.022 0.000 0.951 14 K CB 0.189 32.676 32.500 -0.021 0.000 0.738 14 K HN 0.133 8.251 8.250 -0.030 0.115 0.443 15 S N -1.084 114.599 115.700 -0.028 0.000 2.349 15 S HA -0.167 4.290 4.470 -0.022 0.000 0.216 15 S C -0.171 174.415 174.600 -0.024 0.000 1.033 15 S CA 2.696 60.880 58.200 -0.027 0.000 1.021 15 S CB 0.757 63.935 63.200 -0.036 0.000 0.968 15 S HN -0.140 8.032 8.310 -0.033 0.118 0.426 16 L N -3.031 118.174 121.223 -0.030 0.000 2.592 16 L HA 0.145 4.474 4.340 -0.018 0.000 0.258 16 L C -0.949 175.903 176.870 -0.030 0.000 0.926 16 L CA 0.001 54.826 54.840 -0.024 0.000 0.885 16 L CB 3.126 45.175 42.059 -0.017 0.000 1.380 16 L HN -0.615 7.506 8.230 -0.039 0.086 0.415 17 G N 2.203 110.990 108.800 -0.021 0.000 3.090 17 G HA2 -0.076 3.866 3.960 -0.029 0.000 0.259 17 G HA3 -0.076 3.874 3.960 -0.016 0.000 0.259 17 G C -0.351 174.537 174.900 -0.021 0.000 0.797 17 G CA 0.350 45.437 45.100 -0.022 0.000 2.032 17 G HN 0.346 8.626 8.290 -0.016 0.000 0.614 18 c N 2.799 121.378 118.600 -0.034 0.000 2.242 18 c HA 0.158 4.722 4.570 -0.010 0.000 0.317 18 c C 0.552 174.605 174.090 -0.062 0.000 1.087 18 c CA -1.381 54.930 56.329 -0.030 0.000 1.535 18 c CB -2.037 40.465 42.510 -0.014 0.000 1.893 18 c HN 0.388 8.515 8.230 -0.047 0.074 0.426 19 L N 3.173 124.373 121.223 -0.039 0.000 2.171 19 L HA -0.304 4.005 4.340 -0.053 0.000 0.216 19 L C -0.132 176.695 176.870 -0.071 0.000 1.084 19 L CA 2.096 56.910 54.840 -0.044 0.000 0.771 19 L CB 0.353 42.404 42.059 -0.014 0.000 0.890 19 L HN 0.331 8.548 8.230 -0.021 0.000 0.437 20 L N -9.188 111.997 121.223 -0.062 0.000 2.344 20 L HA 0.351 4.635 4.340 -0.093 0.000 0.272 20 L C -1.125 175.444 176.870 -0.503 0.000 1.035 20 L CA -0.750 54.034 54.840 -0.094 0.000 0.807 20 L CB 1.017 43.173 42.059 0.161 0.000 1.237 20 L HN -0.816 7.362 8.230 -0.023 0.038 0.442 21 G N -2.169 106.040 108.800 -0.985 0.000 2.360 21 G HA2 0.071 1.349 3.960 -4.470 0.000 0.276 21 G HA3 0.071 3.476 3.960 -1.103 -0.107 0.276 21 G C -1.929 172.372 174.900 -0.997 0.000 1.256 21 G CA 0.002 43.968 45.100 -1.890 0.000 0.890 21 G HN -0.310 7.680 8.290 -0.501 0.000 0.486 22 K N -0.484 119.558 120.400 -0.597 0.000 2.426 22 K HA 0.510 4.672 4.320 -0.263 0.000 0.251 22 K C -1.978 174.419 176.600 -0.339 0.000 0.941 22 K CA -1.290 54.832 56.287 -0.275 0.000 0.808 22 K CB 4.304 36.807 32.500 0.005 0.000 1.265 22 K HN 0.739 8.500 8.250 -0.602 0.128 0.432 23 c N 2.016 120.357 118.600 -0.433 0.000 2.454 23 c HA 0.540 5.044 4.570 -0.277 -0.100 0.336 23 c C -1.229 172.816 174.090 -0.073 0.000 1.189 23 c CA -1.742 54.378 56.329 -0.348 0.000 1.877 23 c CB 0.486 42.604 42.510 -0.654 0.000 2.348 23 c HN 0.483 8.430 8.230 -0.472 0.000 0.508 24 I N 4.123 124.673 120.570 -0.033 0.000 3.174 24 I HA 0.285 4.492 4.170 0.060 0.000 0.313 24 I C 0.119 176.254 176.117 0.029 0.000 1.155 24 I CA -0.887 60.426 61.300 0.022 0.000 0.977 24 I CB 3.022 41.026 38.000 0.008 0.000 1.248 24 I HN 0.784 8.832 8.210 -0.065 0.123 0.453 25 G N 1.740 110.563 108.800 0.038 0.000 2.913 25 G HA2 -0.339 3.645 3.960 0.040 0.000 0.285 25 G HA3 -0.339 3.635 3.960 0.024 0.000 0.285 25 G C -0.655 174.261 174.900 0.026 0.000 1.081 25 G CA 2.465 47.584 45.100 0.033 0.000 0.784 25 G HN 0.383 8.697 8.290 0.041 0.000 0.705 26 D N -2.157 118.250 120.400 0.012 0.000 2.563 26 D HA 0.126 4.770 4.640 0.006 0.000 0.256 26 D C -1.391 174.902 176.300 -0.012 0.000 1.400 26 D CA -0.338 53.663 54.000 0.003 0.000 0.800 26 D CB 1.252 42.054 40.800 0.003 0.000 1.145 26 D HN -0.097 8.279 8.370 0.010 -0.000 0.501 27 K N -1.266 119.124 120.400 -0.017 0.000 2.245 27 K HA 0.184 4.484 4.320 -0.033 0.000 0.234 27 K C -2.016 174.545 176.600 -0.065 0.000 1.021 27 K CA -0.778 55.490 56.287 -0.033 0.000 0.898 27 K CB 2.763 35.249 32.500 -0.023 0.000 1.163 27 K HN -0.847 7.312 8.250 -0.007 0.087 0.459 28 c N -0.194 118.358 118.600 -0.080 0.000 3.171 28 c HA 0.733 5.367 4.570 -0.167 -0.164 0.336 28 c C -1.991 172.026 174.090 -0.121 0.000 1.198 28 c CA -1.125 55.126 56.329 -0.130 0.000 1.319 28 c CB 2.830 45.256 42.510 -0.140 0.000 1.682 28 c HN 0.427 8.620 8.230 -0.062 0.000 0.497 29 K N 3.149 123.448 120.400 -0.168 0.000 2.651 29 K HA 0.418 4.671 4.320 -0.113 0.000 0.259 29 K C -1.443 174.999 176.600 -0.264 0.000 1.017 29 K CA -0.578 55.621 56.287 -0.146 0.000 0.897 29 K CB 1.808 34.265 32.500 -0.072 0.000 1.262 29 K HN 0.916 8.938 8.250 -0.228 0.092 0.460 30 c N 3.284 121.744 118.600 -0.233 0.000 2.640 30 c HA 0.447 4.821 4.570 -0.521 -0.116 0.330 30 c C 0.411 174.363 174.090 -0.230 0.000 1.416 30 c CA 0.025 56.162 56.329 -0.320 0.000 2.396 30 c CB -0.202 42.206 42.510 -0.169 0.000 2.330 30 c HN 0.485 8.622 8.230 -0.154 0.000 0.704 31 Y N -0.108 120.176 120.300 -0.028 0.000 3.042 31 Y HA 0.240 4.779 4.550 -0.019 0.000 0.339 31 Y C 1.063 176.955 175.900 -0.014 0.000 1.299 31 Y CA -0.971 57.117 58.100 -0.019 0.000 1.059 31 Y CB 0.229 38.681 38.460 -0.014 0.000 1.361 31 Y HN 0.009 8.202 8.280 -0.145 0.000 0.755 32 G N -1.469 107.448 108.800 0.195 0.000 3.379 32 G HA2 -0.030 3.972 3.960 0.072 0.000 0.253 32 G HA3 -0.030 3.970 3.960 0.067 0.000 0.253 32 G C -1.305 173.641 174.900 0.076 0.000 1.262 32 G CA -0.315 44.840 45.100 0.093 0.000 0.959 32 G HN 0.403 8.829 8.290 0.228 0.000 0.524 33 c N 0.000 118.656 118.600 0.093 0.000 2.653 33 c HA 0.000 4.602 4.570 0.053 0.000 0.325 33 c CA 0.000 56.365 56.329 0.061 0.000 1.963 33 c CB 0.000 42.529 42.510 0.032 0.000 2.134 33 c HN 0.000 8.183 8.230 0.126 0.123 0.568