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 1m2s_1_A DATA FIRST_RESID 1 DATA SEQUENCE FGLIDVKcFA SSEcWTAcKK VTGSGQGKcQ NNQcRcY 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 F HA 0.000 4.511 4.527 -0.027 0.000 0.279 1 F C 0.000 175.806 175.800 0.010 0.000 0.967 1 F CA 0.000 57.998 58.000 -0.003 0.000 1.383 1 F CB 0.000 38.980 39.000 -0.032 0.000 1.145 2 G N 1.225 110.178 108.800 0.255 0.000 2.364 2 G HA2 0.105 4.134 3.960 0.115 0.000 0.267 2 G HA3 0.105 4.203 3.960 0.147 -0.049 0.267 2 G C -1.895 173.076 174.900 0.119 0.000 1.233 2 G CA 0.178 45.368 45.100 0.149 0.000 0.885 2 G HN 0.191 8.584 8.290 0.346 0.105 0.490 3 L N 0.512 121.782 121.223 0.078 0.000 2.464 3 L HA 0.792 5.334 4.340 0.077 -0.156 0.266 3 L C -1.434 175.466 176.870 0.050 0.000 0.965 3 L CA -1.234 53.645 54.840 0.064 0.000 0.833 3 L CB 2.291 44.378 42.059 0.048 0.000 1.296 3 L HN -0.149 8.120 8.230 0.065 0.000 0.405 4 I N -1.797 118.803 120.570 0.051 0.000 3.174 4 I HA 0.522 4.714 4.170 0.038 0.000 0.313 4 I C -1.862 174.277 176.117 0.036 0.000 1.155 4 I CA -1.527 59.799 61.300 0.044 0.000 0.977 4 I CB 4.452 42.484 38.000 0.054 0.000 1.248 4 I HN 0.746 8.991 8.210 0.058 0.000 0.453 5 D N 1.974 122.392 120.400 0.030 0.000 2.404 5 D HA 0.360 5.016 4.640 0.026 0.000 0.267 5 D C -1.733 174.582 176.300 0.026 0.000 1.194 5 D CA -0.726 53.289 54.000 0.025 0.000 0.910 5 D CB -0.352 40.459 40.800 0.018 0.000 1.090 5 D HN 0.074 8.462 8.370 0.030 0.000 0.511 6 V N 0.224 120.157 119.914 0.032 0.000 2.709 6 V HA 0.097 4.234 4.120 0.029 0.000 0.308 6 V C -0.735 175.379 176.094 0.034 0.000 1.062 6 V CA -1.776 60.544 62.300 0.034 0.000 0.901 6 V CB 3.460 35.307 31.823 0.040 0.000 1.003 6 V HN -0.338 7.873 8.190 0.035 0.000 0.425 7 K N 3.806 124.224 120.400 0.030 0.000 2.365 7 K HA -0.231 4.364 4.320 -0.001 -0.275 0.268 7 K C -0.314 176.309 176.600 0.039 0.000 1.173 7 K CA 1.076 57.376 56.287 0.021 0.000 1.204 7 K CB -1.005 31.510 32.500 0.025 0.000 0.832 7 K HN 0.202 8.469 8.250 0.029 0.000 0.481 8 c N 4.596 123.205 118.600 0.015 0.000 2.648 8 c HA -0.094 4.511 4.570 0.057 0.000 0.419 8 c C 0.515 174.612 174.090 0.012 0.000 1.352 8 c CA -0.041 56.304 56.329 0.027 0.000 1.816 8 c CB -0.358 42.154 42.510 0.004 0.000 2.598 8 c HN 0.313 8.395 8.230 -0.004 0.146 0.598 9 F N 8.060 127.988 119.950 -0.036 0.000 2.698 9 F HA -0.015 4.491 4.527 -0.034 0.000 0.295 9 F C -0.598 175.165 175.800 -0.063 0.000 1.124 9 F CA 0.877 58.851 58.000 -0.043 0.000 1.426 9 F CB 0.821 39.795 39.000 -0.043 0.000 1.120 9 F HN 0.408 8.830 8.300 0.204 0.000 0.583 10 A N -4.133 118.735 122.820 0.081 0.000 2.550 10 A HA 0.085 4.390 4.320 -0.026 0.000 0.295 10 A C -1.066 176.464 177.584 -0.089 0.000 1.001 10 A CA -0.294 51.733 52.037 -0.017 0.000 0.660 10 A CB 1.117 20.096 19.000 -0.034 0.000 1.308 10 A HN -0.642 7.499 8.150 0.066 0.049 0.426 11 S N 0.549 116.170 115.700 -0.131 0.000 2.387 11 S HA -0.371 4.157 4.470 -0.050 -0.088 0.230 11 S C 1.265 175.559 174.600 -0.511 0.000 1.035 11 S CA 3.431 61.531 58.200 -0.168 0.000 1.014 11 S CB 0.122 63.267 63.200 -0.092 0.000 0.836 11 S HN 0.497 8.741 8.310 -0.109 0.000 0.466 12 S N -1.618 113.624 115.700 -0.764 0.000 2.442 12 S HA -0.310 2.605 4.470 -2.591 0.000 0.236 12 S C 1.342 175.622 174.600 -0.534 0.000 1.007 12 S CA 2.541 60.021 58.200 -1.201 0.000 0.965 12 S CB -0.652 62.031 63.200 -0.861 0.000 0.773 12 S HN -0.014 7.968 8.310 -0.525 0.012 0.504 13 E N 2.937 122.989 120.200 -0.247 0.000 2.046 13 E HA -0.084 4.236 4.350 -0.050 0.000 0.190 13 E C 1.866 178.483 176.600 0.027 0.000 0.982 13 E CA 2.271 58.634 56.400 -0.063 0.000 0.800 13 E CB -0.538 29.165 29.700 0.005 0.000 0.756 13 E HN -0.192 7.857 8.360 -0.228 0.174 0.449 14 c N -0.106 118.521 118.600 0.046 0.000 2.398 14 c HA -0.264 4.381 4.570 0.125 0.000 0.282 14 c C 2.407 176.675 174.090 0.296 0.000 1.275 14 c CA 3.603 60.027 56.329 0.158 0.000 1.797 14 c CB -2.450 40.176 42.510 0.194 0.000 1.991 14 c HN 0.396 8.615 8.230 -0.018 0.000 0.505 15 W N -0.237 121.085 121.300 0.036 0.000 2.348 15 W HA -0.154 4.661 4.660 0.033 -0.136 0.324 15 W C 2.096 178.630 176.519 0.025 0.000 1.209 15 W CA 0.822 58.185 57.345 0.030 0.000 1.275 15 W CB -1.921 27.553 29.460 0.024 0.000 1.175 15 W HN -0.440 7.662 8.180 0.184 0.189 0.461 16 T N -0.754 113.955 114.554 0.259 0.000 2.737 16 T HA -0.493 3.939 4.350 0.138 0.000 0.269 16 T C 1.930 176.696 174.700 0.109 0.000 1.040 16 T CA 3.857 66.043 62.100 0.144 0.000 1.142 16 T CB -0.960 67.963 68.868 0.092 0.000 0.861 16 T HN -0.623 7.758 8.240 0.236 0.000 0.456 17 A N 2.033 124.920 122.820 0.112 0.000 1.845 17 A HA -0.337 4.025 4.320 0.070 0.000 0.215 17 A C 1.336 178.972 177.584 0.087 0.000 1.195 17 A CA 3.595 55.685 52.037 0.088 0.000 0.616 17 A CB -0.682 18.369 19.000 0.086 0.000 0.832 17 A HN 0.493 8.529 8.150 0.126 0.190 0.443 18 c N -1.481 117.184 118.600 0.108 0.000 2.411 18 c HA -0.312 4.303 4.570 0.076 0.000 0.279 18 c C 2.444 176.573 174.090 0.066 0.000 1.288 18 c CA 3.415 59.797 56.329 0.089 0.000 1.764 18 c CB -2.415 40.157 42.510 0.105 0.000 1.974 18 c HN 0.100 8.302 8.230 0.142 0.113 0.498 19 K N -0.731 119.714 120.400 0.076 0.000 2.057 19 K HA -0.264 4.046 4.320 0.037 0.032 0.206 19 K C 2.484 179.111 176.600 0.044 0.000 1.050 19 K CA 2.942 59.262 56.287 0.055 0.000 0.935 19 K CB -0.319 32.223 32.500 0.071 0.000 0.715 19 K HN 0.219 8.523 8.250 0.107 0.010 0.439 20 K N -1.047 119.382 120.400 0.050 0.000 2.020 20 K HA -0.269 4.071 4.320 0.033 0.000 0.212 20 K C 2.151 178.770 176.600 0.032 0.000 1.050 20 K CA 2.639 58.949 56.287 0.038 0.000 0.929 20 K CB 0.126 32.650 32.500 0.039 0.000 0.714 20 K HN -0.225 7.874 8.250 0.063 0.189 0.443 21 V N -3.230 116.705 119.914 0.035 0.000 2.237 21 V HA -0.346 3.790 4.120 0.026 0.000 0.245 21 V C 1.800 177.908 176.094 0.023 0.000 1.046 21 V CA 2.863 65.180 62.300 0.030 0.000 1.007 21 V CB 0.225 32.069 31.823 0.035 0.000 0.638 21 V HN -0.239 7.977 8.190 0.043 0.000 0.445 22 T N -5.141 109.427 114.554 0.023 0.000 3.182 22 T HA 0.165 4.522 4.350 0.011 0.000 0.244 22 T C 0.859 175.564 174.700 0.008 0.000 0.981 22 T CA -0.016 62.092 62.100 0.013 0.000 1.182 22 T CB 2.091 70.966 68.868 0.011 0.000 1.043 22 T HN 0.066 8.324 8.240 0.030 0.000 0.424 23 G N 1.173 109.979 108.800 0.011 0.000 2.551 23 G HA2 -0.201 3.764 3.960 0.009 0.000 0.186 23 G HA3 -0.201 3.755 3.960 -0.006 0.000 0.186 23 G C -0.101 174.792 174.900 -0.012 0.000 1.002 23 G CA -0.024 45.077 45.100 0.001 0.000 0.723 23 G HN -0.200 8.101 8.290 0.019 0.000 0.481 24 S N 3.154 118.846 115.700 -0.013 0.000 4.085 24 S HA 0.075 4.511 4.470 -0.058 0.000 0.189 24 S C 0.908 175.491 174.600 -0.030 0.000 1.392 24 S CA -0.336 57.842 58.200 -0.036 0.000 0.972 24 S CB -1.374 61.799 63.200 -0.045 0.000 1.482 24 S HN 0.045 8.354 8.310 -0.001 0.000 0.446 25 G N -0.212 108.558 108.800 -0.050 0.000 2.708 25 G HA2 -0.170 3.991 3.960 0.055 0.000 0.210 25 G HA3 -0.170 3.760 3.960 -0.050 0.000 0.210 25 G C -1.011 173.739 174.900 -0.251 0.000 1.141 25 G CA 0.187 45.258 45.100 -0.049 0.000 0.788 25 G HN 0.079 8.269 8.290 -0.049 0.070 0.531 26 Q N 0.767 120.420 119.800 -0.246 0.000 2.361 26 Q HA 0.041 3.937 4.340 -0.741 0.000 0.250 26 Q C -1.128 174.811 176.000 -0.101 0.000 1.023 26 Q CA -0.371 55.225 55.803 -0.345 0.000 0.915 26 Q CB -0.215 28.413 28.738 -0.183 0.000 1.238 26 Q HN -0.234 7.855 8.270 -0.131 0.102 0.451 27 G N 1.350 110.135 108.800 -0.025 0.000 2.682 27 G HA2 0.659 4.753 3.960 0.192 0.000 0.303 27 G HA3 0.659 4.842 3.960 0.301 -0.042 0.303 27 G C -3.000 172.165 174.900 0.443 0.000 1.341 27 G CA -0.203 45.051 45.100 0.256 0.000 0.784 27 G HN -0.369 7.719 8.290 -0.337 0.000 0.497 28 K N -1.920 118.663 120.400 0.304 0.000 2.557 28 K HA 0.386 4.848 4.320 0.237 0.000 0.261 28 K C -2.494 174.186 176.600 0.133 0.000 0.932 28 K CA -0.497 55.921 56.287 0.218 0.000 0.829 28 K CB 3.971 36.571 32.500 0.166 0.000 1.358 28 K HN 0.588 8.984 8.250 0.242 0.000 0.430 29 c N 4.143 122.788 118.600 0.076 0.000 2.459 29 c HA 0.472 5.173 4.570 0.060 -0.095 0.374 29 c C -0.892 173.220 174.090 0.037 0.000 1.241 29 c CA -1.929 54.428 56.329 0.047 0.000 2.352 29 c CB 1.229 43.747 42.510 0.014 0.000 2.490 29 c HN 0.494 8.757 8.230 0.055 0.000 0.583 30 Q N 5.949 125.767 119.800 0.030 0.000 2.309 30 Q HA 0.306 4.657 4.340 0.018 0.000 0.270 30 Q C -0.706 175.297 176.000 0.004 0.000 1.023 30 Q CA -0.484 55.331 55.803 0.020 0.000 0.758 30 Q CB 2.981 31.736 28.738 0.028 0.000 1.247 30 Q HN 0.631 8.796 8.270 0.031 0.123 0.455 31 N N 6.416 125.111 118.700 -0.009 0.000 3.921 31 N HA -0.328 4.395 4.740 -0.028 0.000 0.220 31 N C -1.195 174.293 175.510 -0.037 0.000 0.235 31 N CA 3.364 56.401 53.050 -0.022 0.000 2.805 31 N CB -1.305 37.174 38.487 -0.014 0.000 1.351 31 N HN 0.597 8.973 8.380 -0.007 0.000 0.341 32 N N 1.211 119.895 118.700 -0.027 0.000 2.550 32 N HA 0.089 4.852 4.740 -0.037 -0.045 0.277 32 N C -2.228 173.278 175.510 -0.006 0.000 1.595 32 N CA 0.145 53.176 53.050 -0.031 0.000 0.888 32 N CB 1.411 39.867 38.487 -0.051 0.000 1.424 32 N HN 0.108 8.443 8.380 -0.013 0.037 0.501 33 Q N -1.723 118.081 119.800 0.007 0.000 2.687 33 Q HA 0.572 5.101 4.340 0.025 -0.173 0.305 33 Q C -2.062 173.960 176.000 0.036 0.000 1.006 33 Q CA -1.088 54.729 55.803 0.022 0.000 0.763 33 Q CB 5.284 34.035 28.738 0.021 0.000 1.506 33 Q HN 0.295 8.460 8.270 0.005 0.109 0.459 34 c N -2.962 115.669 118.600 0.052 0.000 3.239 34 c HA 0.486 5.232 4.570 0.075 -0.131 0.329 34 c C -2.016 172.128 174.090 0.091 0.000 1.252 34 c CA -0.213 56.161 56.329 0.074 0.000 1.323 34 c CB 4.182 46.739 42.510 0.077 0.000 1.663 34 c HN 0.169 8.430 8.230 0.050 0.000 0.487 35 R N -0.092 120.480 120.500 0.119 0.000 2.548 35 R HA 0.574 5.094 4.340 0.121 -0.108 0.280 35 R C -1.839 174.563 176.300 0.170 0.000 1.061 35 R CA -0.852 55.329 56.100 0.135 0.000 0.915 35 R CB 4.694 35.071 30.300 0.129 0.000 1.210 35 R HN 0.583 8.932 8.270 0.133 0.000 0.442 36 c N 1.341 120.043 118.600 0.170 0.000 2.349 36 c HA 0.874 5.681 4.570 0.174 -0.133 0.361 36 c C -0.583 173.647 174.090 0.234 0.000 1.189 36 c CA -3.026 53.406 56.329 0.171 0.000 2.155 36 c CB 1.668 44.246 42.510 0.114 0.000 2.336 36 c HN 0.533 8.746 8.230 0.157 0.111 0.540 37 Y N 0.000 120.306 120.300 0.009 0.000 2.660 37 Y HA 0.000 4.589 4.550 0.065 0.000 0.201 37 Y CA 0.000 58.034 58.100 -0.109 0.000 1.940 37 Y CB 0.000 38.382 38.460 -0.130 0.000 1.050 37 Y HN 0.000 8.389 8.280 0.181 0.000 0.758