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 2op7_1_A DATA FIRST_RESID 1 DATA SEQUENCE NEEPLPEGWE IRYTREGVRY FVDHNTRTTT FKDPRNGKS 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 N HA 0.000 4.665 4.740 -0.126 0.000 0.220 1 N C 0.000 175.432 175.510 -0.131 0.000 1.280 1 N CA 0.000 53.011 53.050 -0.065 0.000 0.885 1 N CB 0.000 38.521 38.487 0.057 0.000 1.341 2 E N 0.749 120.828 120.200 -0.201 0.000 2.062 2 E HA 0.103 4.345 4.350 -0.182 0.000 0.196 2 E C -0.931 175.570 176.600 -0.166 0.000 0.949 2 E CA 1.059 57.320 56.400 -0.232 0.000 0.889 2 E CB 0.377 29.846 29.700 -0.384 0.000 0.928 2 E HN -0.164 8.042 8.360 -0.258 0.000 0.476 3 E N 0.496 120.581 120.200 -0.192 0.000 2.373 3 E HA 0.129 4.454 4.350 -0.042 0.000 0.267 3 E C -1.922 174.689 176.600 0.017 0.000 1.032 3 E CA -2.332 54.030 56.400 -0.063 0.000 0.889 3 E CB 0.157 29.841 29.700 -0.027 0.000 0.984 3 E HN 0.183 8.358 8.360 -0.310 0.000 0.425 4 P HA 0.047 4.503 4.420 0.059 0.000 0.225 4 P C -1.536 175.827 177.300 0.104 0.000 1.768 4 P CA -0.562 62.578 63.100 0.065 0.000 0.943 4 P CB -1.546 30.183 31.700 0.048 0.000 1.936 5 L N -3.665 117.638 121.223 0.132 0.000 3.954 5 L HA -0.347 4.102 4.340 0.181 0.000 0.462 5 L C -1.733 175.220 176.870 0.138 0.000 1.195 5 L CA 0.468 55.401 54.840 0.155 0.000 0.739 5 L CB -2.001 40.149 42.059 0.151 0.000 1.599 5 L HN 0.109 8.332 8.230 0.124 0.081 0.838 6 P HA 0.202 4.674 4.420 0.088 0.000 0.312 6 P C -0.604 176.752 177.300 0.094 0.000 1.307 6 P CA -0.786 62.386 63.100 0.119 0.000 0.738 6 P CB 0.848 32.632 31.700 0.140 0.000 1.422 7 E N -2.106 118.106 120.200 0.021 0.000 2.075 7 E HA -0.237 4.120 4.350 0.012 0.000 0.190 7 E C 2.280 178.816 176.600 -0.107 0.000 0.969 7 E CA 2.000 58.377 56.400 -0.038 0.000 0.815 7 E CB -0.715 28.927 29.700 -0.097 0.000 0.776 7 E HN 0.119 8.480 8.360 0.002 0.000 0.457 8 G N -0.430 108.238 108.800 -0.220 0.000 2.586 8 G HA2 -0.225 3.443 3.960 -0.486 0.000 0.218 8 G HA3 -0.225 3.242 3.960 -0.822 0.000 0.218 8 G C -0.982 173.728 174.900 -0.317 0.000 1.216 8 G CA 1.484 46.285 45.100 -0.499 0.000 0.786 8 G HN 0.157 8.337 8.290 -0.183 0.000 0.583 9 W N -4.618 116.714 121.300 0.054 0.000 2.962 9 W HA 0.606 5.426 4.660 0.120 -0.088 0.341 9 W C -1.761 174.814 176.519 0.093 0.000 1.155 9 W CA -3.729 53.669 57.345 0.087 0.000 1.165 9 W CB 2.557 32.058 29.460 0.068 0.000 1.435 9 W HN -0.657 7.619 8.180 0.159 0.000 0.546 10 E N 0.259 120.686 120.200 0.378 0.000 2.224 10 E HA 0.394 4.898 4.350 0.257 0.000 0.265 10 E C -1.962 174.817 176.600 0.299 0.000 0.878 10 E CA -1.552 55.017 56.400 0.280 0.000 0.759 10 E CB 4.090 33.924 29.700 0.224 0.000 1.164 10 E HN 0.878 9.335 8.360 0.390 0.137 0.414 11 I N 4.450 125.179 120.570 0.265 0.000 2.418 11 I HA 0.426 5.056 4.170 0.463 -0.182 0.287 11 I C -0.822 175.457 176.117 0.269 0.000 1.008 11 I CA -1.106 60.395 61.300 0.335 0.000 1.104 11 I CB 2.142 40.291 38.000 0.250 0.000 1.264 11 I HN 0.360 8.704 8.210 0.223 0.000 0.438 12 R N 6.676 127.291 120.500 0.192 0.000 2.514 12 R HA 0.510 4.811 4.340 -0.065 0.000 0.301 12 R C -1.859 174.188 176.300 -0.422 0.000 0.962 12 R CA -2.857 53.206 56.100 -0.063 0.000 0.882 12 R CB 2.777 33.148 30.300 0.118 0.000 1.143 12 R HN 0.733 9.066 8.270 0.264 0.095 0.452 13 Y N -0.885 119.237 120.300 -0.296 0.000 2.487 13 Y HA 0.386 4.612 4.550 -0.540 0.000 0.337 13 Y C -1.315 174.444 175.900 -0.236 0.000 1.076 13 Y CA -1.637 56.261 58.100 -0.336 0.000 1.115 13 Y CB 1.518 39.890 38.460 -0.146 0.000 1.235 13 Y HN 0.150 7.779 8.280 -1.084 0.000 0.468 14 T N 0.611 115.109 114.554 -0.093 0.000 3.451 14 T HA 0.046 4.390 4.350 -0.011 0.000 0.201 14 T C -0.725 174.000 174.700 0.042 0.000 0.965 14 T CA -0.305 61.788 62.100 -0.011 0.000 1.088 14 T CB 1.283 70.176 68.868 0.042 0.000 1.251 14 T HN 0.108 8.288 8.240 -0.100 0.000 0.325 15 R N 0.982 121.500 120.500 0.029 0.000 2.517 15 R HA 0.163 4.524 4.340 0.035 0.000 0.250 15 R C 1.026 177.337 176.300 0.020 0.000 1.213 15 R CA -0.240 55.877 56.100 0.029 0.000 1.146 15 R CB 1.146 31.463 30.300 0.029 0.000 1.279 15 R HN -0.100 8.182 8.270 0.020 0.000 0.597 16 E N -0.353 119.855 120.200 0.013 0.000 2.132 16 E HA -0.298 4.054 4.350 0.004 0.000 0.218 16 E C 0.510 177.108 176.600 -0.004 0.000 1.058 16 E CA 2.421 58.822 56.400 0.003 0.000 0.882 16 E CB -0.355 29.344 29.700 -0.001 0.000 0.774 16 E HN 0.342 8.711 8.360 0.014 0.000 0.467 17 G N -5.374 103.421 108.800 -0.009 0.000 4.867 17 G HA2 0.063 4.014 3.960 -0.016 0.000 0.258 17 G HA3 0.063 4.014 3.960 -0.016 0.000 0.258 17 G C -0.962 173.915 174.900 -0.038 0.000 0.999 17 G CA -0.199 44.889 45.100 -0.019 0.000 0.797 17 G HN -0.146 8.139 8.290 -0.007 0.000 0.505 18 V N 0.795 120.687 119.914 -0.036 0.000 3.541 18 V HA -0.016 4.093 4.120 -0.018 0.000 0.267 18 V C -0.437 175.586 176.094 -0.118 0.000 1.213 18 V CA 0.032 62.320 62.300 -0.020 0.000 1.149 18 V CB 0.334 32.185 31.823 0.046 0.000 0.822 18 V HN -0.800 7.257 8.190 -0.023 0.119 0.462 19 R N -0.862 119.484 120.500 -0.257 0.000 2.829 19 R HA -0.320 3.442 4.340 -1.093 -0.078 0.267 19 R C -1.039 174.903 176.300 -0.597 0.000 0.985 19 R CA 0.509 56.262 56.100 -0.578 0.000 1.128 19 R CB -0.110 30.104 30.300 -0.144 0.000 1.010 19 R HN -0.621 7.515 8.270 -0.135 0.053 0.449 20 Y N -5.603 114.602 120.300 -0.158 0.000 2.655 20 Y HA 0.185 4.157 4.550 -0.963 0.000 0.336 20 Y C -2.324 173.504 175.900 -0.120 0.000 1.154 20 Y CA -2.255 55.582 58.100 -0.438 0.000 1.055 20 Y CB 2.262 40.620 38.460 -0.169 0.000 1.295 20 Y HN 0.816 8.426 8.280 -0.915 0.121 0.465 21 F N -3.385 116.706 119.950 0.235 0.000 2.563 21 F HA 0.768 5.556 4.527 0.168 -0.161 0.316 21 F C -0.747 175.171 175.800 0.198 0.000 1.076 21 F CA -3.055 55.047 58.000 0.170 0.000 0.921 21 F CB 3.510 42.556 39.000 0.077 0.000 1.209 21 F HN 0.162 8.247 8.300 -0.266 0.056 0.462 22 V N 1.647 121.795 119.914 0.389 0.000 2.559 22 V HA 0.394 4.787 4.120 0.267 -0.113 0.289 22 V C -2.248 174.036 176.094 0.317 0.000 1.036 22 V CA -1.566 60.909 62.300 0.291 0.000 0.887 22 V CB 2.814 34.767 31.823 0.217 0.000 1.022 22 V HN 1.127 9.447 8.190 0.403 0.112 0.442 23 D N 9.101 129.696 120.400 0.324 0.000 2.344 23 D HA -0.004 4.917 4.640 0.468 0.000 0.244 23 D C -0.341 176.097 176.300 0.231 0.000 1.134 23 D CA -0.130 54.082 54.000 0.353 0.000 0.930 23 D CB 2.206 43.231 40.800 0.375 0.000 1.175 23 D HN 0.921 9.333 8.370 0.295 0.134 0.437 24 H N 2.360 121.470 119.070 0.068 0.000 2.472 24 H HA -0.314 4.261 4.556 0.032 0.000 0.296 24 H C 0.349 175.695 175.328 0.031 0.000 1.120 24 H CA 2.881 58.940 56.048 0.018 0.000 1.250 24 H CB 0.428 30.159 29.762 -0.052 0.000 1.366 24 H HN 0.030 8.440 8.280 0.216 0.000 0.524 25 N N -5.568 113.164 118.700 0.053 0.000 2.321 25 N HA 0.245 4.940 4.740 -0.075 0.000 0.290 25 N C -0.326 175.218 175.510 0.056 0.000 1.212 25 N CA -0.522 52.529 53.050 0.001 0.000 0.767 25 N CB 2.675 41.170 38.487 0.012 0.000 1.494 25 N HN 0.078 9.002 8.380 0.129 -0.466 0.479 26 T N 1.714 116.287 114.554 0.032 0.000 3.093 26 T HA -0.375 4.013 4.350 0.064 0.000 0.270 26 T C 0.901 175.649 174.700 0.079 0.000 1.170 26 T CA 3.111 65.241 62.100 0.050 0.000 1.072 26 T CB -0.123 68.757 68.868 0.019 0.000 0.863 26 T HN 0.526 8.767 8.240 0.002 0.000 0.562 27 R N 0.037 120.590 120.500 0.089 0.000 2.091 27 R HA -0.223 4.168 4.340 0.085 0.000 0.238 27 R C 0.726 177.115 176.300 0.149 0.000 1.136 27 R CA 2.451 58.616 56.100 0.108 0.000 0.959 27 R CB 0.203 30.569 30.300 0.110 0.000 0.856 27 R HN -0.101 8.079 8.270 0.078 0.137 0.437 28 T N -0.450 114.220 114.554 0.194 0.000 3.038 28 T HA 0.187 4.658 4.350 0.203 0.000 0.344 28 T C -2.382 172.470 174.700 0.253 0.000 1.054 28 T CA 0.026 62.268 62.100 0.237 0.000 1.092 28 T CB 0.918 69.974 68.868 0.313 0.000 1.031 28 T HN -0.462 7.892 8.240 0.194 0.002 0.482 29 T N 5.081 119.769 114.554 0.223 0.000 2.985 29 T HA 0.628 5.238 4.350 0.259 -0.106 0.315 29 T C -1.087 173.758 174.700 0.241 0.000 1.001 29 T CA -2.485 59.749 62.100 0.224 0.000 1.016 29 T CB 1.512 70.473 68.868 0.155 0.000 0.993 29 T HN 0.251 8.612 8.240 0.202 0.000 0.454 30 T N 8.065 122.739 114.554 0.201 0.000 2.743 30 T HA 0.240 4.637 4.350 0.079 0.000 0.293 30 T C -1.068 173.648 174.700 0.027 0.000 0.945 30 T CA -0.064 62.038 62.100 0.002 0.000 1.030 30 T CB 0.897 69.511 68.868 -0.422 0.000 0.912 30 T HN 0.935 9.170 8.240 0.260 0.161 0.483 31 F N 5.448 125.344 119.950 -0.091 0.000 2.449 31 F HA 0.235 4.697 4.527 -0.109 0.000 0.342 31 F C -1.794 173.972 175.800 -0.056 0.000 1.127 31 F CA -2.020 55.926 58.000 -0.090 0.000 0.975 31 F CB 1.496 40.439 39.000 -0.095 0.000 1.146 31 F HN 0.017 8.310 8.300 -0.012 0.000 0.444 32 K N 4.382 124.764 120.400 -0.030 0.000 2.185 32 K HA 0.146 4.308 4.320 -0.263 0.000 0.240 32 K C -0.731 175.892 176.600 0.039 0.000 0.983 32 K CA -1.570 54.680 56.287 -0.062 0.000 0.873 32 K CB 2.626 35.136 32.500 0.017 0.000 1.118 32 K HN 0.204 8.553 8.250 0.164 0.000 0.441 33 D N 0.983 121.390 120.400 0.011 0.000 2.548 33 D HA -0.066 4.605 4.640 0.052 0.000 0.231 33 D C -0.500 175.839 176.300 0.066 0.000 1.142 33 D CA 1.218 55.242 54.000 0.040 0.000 0.866 33 D CB 0.517 41.330 40.800 0.022 0.000 1.190 33 D HN 0.177 8.526 8.370 -0.035 0.000 0.469 34 P HA 0.080 4.522 4.420 0.038 0.000 0.232 34 P C -0.617 176.712 177.300 0.048 0.000 1.738 34 P CA -0.104 63.017 63.100 0.036 0.000 0.948 34 P CB -1.260 30.446 31.700 0.009 0.000 1.943 35 R N 1.436 121.977 120.500 0.068 0.000 2.189 35 R HA -0.326 4.037 4.340 0.039 0.000 0.223 35 R C 0.344 176.680 176.300 0.059 0.000 1.092 35 R CA 1.927 58.060 56.100 0.055 0.000 0.989 35 R CB -0.185 30.146 30.300 0.052 0.000 0.876 35 R HN 0.175 8.415 8.270 0.090 0.085 0.457 36 N N -3.138 115.613 118.700 0.086 0.000 2.443 36 N HA -0.145 4.637 4.740 0.070 0.000 0.184 36 N C 1.802 177.339 175.510 0.045 0.000 1.037 36 N CA 1.498 54.595 53.050 0.078 0.000 0.896 36 N CB -0.669 37.890 38.487 0.120 0.000 0.959 36 N HN -0.043 8.382 8.380 0.120 0.027 0.442 37 G N -0.221 108.601 108.800 0.035 0.000 3.414 37 G HA2 -0.007 3.963 3.960 0.017 0.000 0.258 37 G HA3 -0.007 3.962 3.960 0.016 0.000 0.258 37 G C -1.339 173.572 174.900 0.019 0.000 1.348 37 G CA -1.124 43.989 45.100 0.021 0.000 1.319 37 G HN -0.379 7.758 8.290 0.039 0.177 0.555 38 K N -0.299 120.115 120.400 0.022 0.000 2.472 38 K HA -0.336 3.995 4.320 0.019 0.000 0.269 38 K C -0.264 176.344 176.600 0.013 0.000 1.056 38 K CA 0.514 56.812 56.287 0.018 0.000 1.158 38 K CB -0.305 32.206 32.500 0.019 0.000 0.821 38 K HN -0.740 7.414 8.250 0.027 0.112 0.486 39 S N 0.000 115.707 115.700 0.012 0.000 2.498 39 S HA 0.000 4.475 4.470 0.008 0.000 0.327 39 S CA 0.000 58.205 58.200 0.009 0.000 1.107 39 S CB 0.000 63.205 63.200 0.008 0.000 0.593 39 S HN 0.000 8.317 8.310 0.012 0.000 0.517