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 1fsd_1_A DATA FIRST_RESID 1 DATA SEQUENCE QQYTAKIKGR TFRNEKELRD FIEKFKGR 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 Q HA 0.000 4.342 4.340 0.003 0.000 0.214 1 Q C 0.000 176.018 176.000 0.030 0.000 1.003 1 Q CA 0.000 55.815 55.803 0.020 0.000 1.022 1 Q CB 0.000 28.750 28.738 0.021 0.000 1.108 2 Q N 0.220 120.074 119.800 0.091 0.000 1.890 2 Q HA -0.185 4.226 4.340 0.119 0.000 0.208 2 Q C 0.546 176.636 176.000 0.150 0.000 0.982 2 Q CA 1.471 57.384 55.803 0.184 0.000 0.856 2 Q CB 0.541 29.452 28.738 0.289 0.000 0.915 2 Q HN -0.126 8.199 8.270 0.093 0.000 0.427 3 Y N -2.208 118.129 120.300 0.061 0.000 2.328 3 Y HA 0.112 4.675 4.550 0.021 0.000 0.333 3 Y C -0.085 175.846 175.900 0.052 0.000 0.958 3 Y CA -0.747 57.385 58.100 0.054 0.000 1.167 3 Y CB 1.208 39.723 38.460 0.091 0.000 1.151 3 Y HN -0.082 8.469 8.280 0.453 0.000 0.470 4 T N 5.994 120.580 114.554 0.054 0.000 3.163 4 T HA -0.198 4.184 4.350 0.053 0.000 0.260 4 T C -0.150 174.573 174.700 0.039 0.000 1.156 4 T CA 1.289 63.411 62.100 0.038 0.000 1.072 4 T CB -0.303 68.555 68.868 -0.016 0.000 0.937 4 T HN 0.515 8.724 8.240 -0.052 0.000 0.528 5 A N 3.146 125.993 122.820 0.046 0.000 2.898 5 A HA -0.088 4.195 4.320 -0.060 0.000 0.288 5 A C -0.289 177.269 177.584 -0.044 0.000 1.771 5 A CA 0.252 52.259 52.037 -0.051 0.000 1.383 5 A CB -1.483 17.427 19.000 -0.149 0.000 1.028 5 A HN -0.066 8.067 8.150 0.096 0.075 0.595 6 K N 5.264 125.655 120.400 -0.015 0.000 2.715 6 K HA -0.031 4.531 4.320 0.065 -0.202 0.248 6 K C -0.176 176.370 176.600 -0.090 0.000 1.276 6 K CA -0.673 55.611 56.287 -0.005 0.000 1.209 6 K CB -2.288 30.208 32.500 -0.006 0.000 1.509 6 K HN 0.138 8.357 8.250 -0.017 0.020 0.261 7 I N 1.559 122.007 120.570 -0.204 0.000 2.071 7 I HA -0.387 3.643 4.170 -0.233 0.000 0.214 7 I C 0.257 176.205 176.117 -0.280 0.000 1.020 7 I CA 2.560 63.661 61.300 -0.333 0.000 1.334 7 I CB 0.089 37.698 38.000 -0.652 0.000 1.073 7 I HN 0.197 8.206 8.210 -0.223 0.067 0.388 8 K N 0.351 120.513 120.400 -0.396 0.000 2.211 8 K HA -0.149 4.115 4.320 -0.093 0.000 0.203 8 K C -0.288 176.273 176.600 -0.065 0.000 1.050 8 K CA 1.159 57.359 56.287 -0.146 0.000 0.945 8 K CB 0.023 32.545 32.500 0.036 0.000 0.732 8 K HN 0.096 7.915 8.250 -0.717 0.000 0.451 9 G N -1.985 106.761 108.800 -0.090 0.000 2.596 9 G HA2 -0.146 3.793 3.960 -0.036 0.000 0.233 9 G HA3 -0.146 3.800 3.960 -0.025 0.000 0.233 9 G C -1.924 172.941 174.900 -0.058 0.000 2.234 9 G CA -0.316 44.757 45.100 -0.044 0.000 0.878 9 G HN -0.053 8.122 8.290 -0.145 0.027 0.491 10 R N -2.102 118.363 120.500 -0.058 0.000 2.604 10 R HA 0.237 4.513 4.340 -0.107 0.000 0.261 10 R C -1.870 174.406 176.300 -0.040 0.000 1.080 10 R CA -1.999 54.021 56.100 -0.133 0.000 0.917 10 R CB 1.414 31.505 30.300 -0.349 0.000 1.252 10 R HN -0.444 7.820 8.270 -0.011 0.000 0.456 11 T N 4.438 118.966 114.554 -0.043 0.000 2.794 11 T HA 0.330 4.944 4.350 0.224 -0.130 0.296 11 T C -0.695 174.028 174.700 0.039 0.000 0.949 11 T CA 0.321 62.479 62.100 0.097 0.000 1.101 11 T CB 0.061 68.959 68.868 0.049 0.000 0.905 11 T HN 0.197 8.388 8.240 -0.082 0.000 0.516 12 F N 5.688 125.640 119.950 0.003 0.000 2.370 12 F HA 0.130 4.614 4.527 -0.072 0.000 0.324 12 F C 0.977 176.770 175.800 -0.012 0.000 1.116 12 F CA -0.774 57.191 58.000 -0.058 0.000 1.123 12 F CB 1.440 40.342 39.000 -0.163 0.000 1.238 12 F HN -0.310 8.410 8.300 0.700 0.000 0.536 13 R N 0.607 121.136 120.500 0.048 0.000 2.080 13 R HA -0.276 4.302 4.340 0.134 -0.158 0.222 13 R C -1.609 174.682 176.300 -0.015 0.000 1.107 13 R CA 2.128 58.263 56.100 0.059 0.000 0.980 13 R CB 0.974 31.277 30.300 0.005 0.000 0.879 13 R HN 0.473 8.737 8.270 -0.010 0.000 0.439 14 N N -7.817 110.696 118.700 -0.311 0.000 2.455 14 N HA 0.115 4.631 4.740 -0.373 0.000 0.278 14 N C -0.744 174.120 175.510 -1.078 0.000 1.291 14 N CA -1.299 51.419 53.050 -0.554 0.000 0.780 14 N CB 1.740 40.138 38.487 -0.148 0.000 1.520 14 N HN -0.795 7.458 8.380 -0.213 0.000 0.486 15 E N 0.554 120.203 120.200 -0.919 0.000 2.110 15 E HA -0.417 3.567 4.350 -0.611 0.000 0.193 15 E C 1.275 177.747 176.600 -0.214 0.000 0.988 15 E CA 3.434 59.569 56.400 -0.441 0.000 0.804 15 E CB 0.112 29.874 29.700 0.103 0.000 0.745 15 E HN 0.165 8.303 8.360 -0.370 0.000 0.458 16 K N -0.911 119.410 120.400 -0.131 0.000 2.020 16 K HA -0.439 3.867 4.320 -0.024 0.000 0.212 16 K C 2.387 178.975 176.600 -0.020 0.000 1.050 16 K CA 3.663 59.921 56.287 -0.048 0.000 0.929 16 K CB -0.350 32.134 32.500 -0.027 0.000 0.714 16 K HN 0.063 8.233 8.250 -0.130 0.002 0.443 17 E N -0.818 119.378 120.200 -0.007 0.000 2.047 17 E HA -0.271 4.157 4.350 0.130 0.000 0.191 17 E C 2.263 178.988 176.600 0.207 0.000 0.987 17 E CA 2.875 59.358 56.400 0.139 0.000 0.799 17 E CB -0.209 29.597 29.700 0.177 0.000 0.752 17 E HN 0.098 8.908 8.360 -0.063 -0.488 0.449 18 L N -1.505 119.718 121.223 -0.000 0.000 2.187 18 L HA -0.318 3.221 4.340 -1.334 0.000 0.213 18 L C 1.737 178.466 176.870 -0.234 0.000 1.100 18 L CA 2.859 57.345 54.840 -0.590 0.000 0.765 18 L CB -0.285 41.332 42.059 -0.736 0.000 0.904 18 L HN -0.581 7.605 8.230 -0.073 0.000 0.437 19 R N -1.948 118.502 120.500 -0.084 0.000 2.140 19 R HA -0.208 4.121 4.340 -0.018 0.000 0.213 19 R C 1.865 178.199 176.300 0.056 0.000 1.059 19 R CA 2.913 59.007 56.100 -0.011 0.000 1.000 19 R CB -0.034 30.260 30.300 -0.011 0.000 0.910 19 R HN 0.287 8.263 8.270 -0.083 0.244 0.455 20 D N -1.457 118.993 120.400 0.083 0.000 2.340 20 D HA -0.087 4.772 4.640 0.066 -0.179 0.220 20 D C 1.321 177.706 176.300 0.143 0.000 1.039 20 D CA 2.003 56.060 54.000 0.094 0.000 0.866 20 D CB 0.054 40.900 40.800 0.076 0.000 0.913 20 D HN 0.171 8.364 8.370 0.075 0.222 0.523 21 F N 0.320 120.306 119.950 0.061 0.000 2.188 21 F HA -0.099 4.513 4.527 0.141 0.000 0.289 21 F C 0.824 176.699 175.800 0.124 0.000 1.082 21 F CA 3.382 61.446 58.000 0.107 0.000 1.282 21 F CB 0.784 39.850 39.000 0.109 0.000 1.060 21 F HN -0.483 7.794 8.300 0.279 0.190 0.493 22 I N -1.663 119.148 120.570 0.401 0.000 2.335 22 I HA -0.584 4.039 4.170 0.756 0.000 0.251 22 I C 1.534 177.795 176.117 0.239 0.000 1.129 22 I CA 3.927 65.485 61.300 0.431 0.000 1.402 22 I CB -0.112 38.066 38.000 0.298 0.000 1.069 22 I HN -0.447 7.968 8.210 0.342 0.000 0.424 23 E N -1.047 119.231 120.200 0.129 0.000 2.077 23 E HA -0.293 4.090 4.350 0.053 0.000 0.193 23 E C 2.077 178.690 176.600 0.022 0.000 0.989 23 E CA 3.127 59.562 56.400 0.059 0.000 0.800 23 E CB -0.401 29.323 29.700 0.040 0.000 0.746 23 E HN -0.391 8.026 8.360 0.132 0.023 0.452 24 K N -2.115 118.273 120.400 -0.021 0.000 2.446 24 K HA -0.007 4.283 4.320 -0.051 0.000 0.203 24 K C -0.565 175.987 176.600 -0.080 0.000 1.027 24 K CA -0.001 56.236 56.287 -0.082 0.000 1.166 24 K CB -0.261 32.149 32.500 -0.150 0.000 0.869 24 K HN -0.742 7.402 8.250 -0.027 0.090 0.504 25 F N 0.111 119.942 119.950 -0.200 0.000 2.695 25 F HA 0.044 4.436 4.527 -0.224 0.000 0.303 25 F C -0.683 175.095 175.800 -0.038 0.000 1.091 25 F CA -1.634 56.283 58.000 -0.139 0.000 1.300 25 F CB 0.429 39.437 39.000 0.014 0.000 1.071 25 F HN -0.658 7.508 8.300 0.147 0.222 0.578 26 K N -1.532 118.796 120.400 -0.121 0.000 3.129 26 K HA -0.333 3.914 4.320 -0.122 0.000 0.273 26 K C -0.589 175.812 176.600 -0.332 0.000 1.123 26 K CA 0.618 56.783 56.287 -0.203 0.000 0.800 26 K CB -1.846 30.538 32.500 -0.192 0.000 1.238 26 K HN -0.166 8.003 8.250 -0.032 0.061 0.492 27 G N -3.719 104.894 108.800 -0.311 0.000 2.687 27 G HA2 0.093 3.895 3.960 -0.263 0.000 0.201 27 G HA3 0.093 3.811 3.960 -0.404 0.000 0.201 27 G C -0.698 174.165 174.900 -0.062 0.000 1.211 27 G CA 0.077 45.014 45.100 -0.272 0.000 0.637 27 G HN -0.621 7.543 8.290 -0.170 0.025 0.900 28 R N 0.000 120.514 120.500 0.023 0.000 2.786 28 R HA 0.000 4.436 4.340 0.071 -0.053 0.208 28 R CA 0.000 56.128 56.100 0.046 0.000 0.921 28 R CB 0.000 30.305 30.300 0.008 0.000 0.687 28 R HN 0.000 8.305 8.270 0.059 0.000 0.535