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 7ins_1_F DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFFYTPKA 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 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.841 175.800 0.069 0.000 0.967 1 F CA 0.000 58.031 58.000 0.051 0.000 1.383 1 F CB 0.000 39.026 39.000 0.043 0.000 1.145 2 V N 2.805 122.880 119.914 0.268 0.000 2.453 2 V HA -0.171 3.951 4.120 0.003 0.000 0.247 2 V C 2.007 178.206 176.094 0.174 0.000 1.048 2 V CA 2.379 64.780 62.300 0.168 0.000 1.049 2 V CB -0.749 31.143 31.823 0.115 0.000 0.672 2 V HN 0.543 nan 8.190 nan 0.000 0.457 3 N N 0.988 119.778 118.700 0.150 0.000 2.409 3 N HA -0.178 4.563 4.740 0.003 0.000 0.179 3 N C 1.667 177.258 175.510 0.135 0.000 1.032 3 N CA 0.960 54.085 53.050 0.125 0.000 0.898 3 N CB -0.108 38.431 38.487 0.086 0.000 0.971 3 N HN 0.645 nan 8.380 nan 0.000 0.441 4 Q N 0.340 120.230 119.800 0.151 0.000 2.311 4 Q HA -0.058 4.283 4.340 0.003 0.000 0.203 4 Q C 1.659 177.734 176.000 0.126 0.000 0.954 4 Q CA 0.980 56.859 55.803 0.127 0.000 0.885 4 Q CB -0.464 28.347 28.738 0.122 0.000 0.963 4 Q HN 0.497 nan 8.270 nan 0.000 0.471 5 H N 1.129 120.226 119.070 0.044 0.000 2.299 5 H HA 0.026 4.583 4.556 0.002 0.000 0.302 5 H C 1.636 176.984 175.328 0.032 0.000 1.078 5 H CA 1.758 57.810 56.048 0.007 0.000 1.323 5 H CB -0.060 29.681 29.762 -0.035 0.000 1.381 5 H HN 0.190 nan 8.280 nan 0.000 0.498 6 L N -0.740 120.575 121.223 0.154 0.000 2.042 6 L HA -0.242 4.099 4.340 0.003 0.000 0.210 6 L C 2.940 179.915 176.870 0.176 0.000 1.076 6 L CA 1.370 56.297 54.840 0.144 0.000 0.749 6 L CB -0.810 41.355 42.059 0.176 0.000 0.893 6 L HN 0.495 nan 8.230 nan 0.000 0.432 7 C N 0.485 119.862 119.300 0.128 0.000 2.476 7 C HA -0.031 4.431 4.460 0.003 0.000 0.278 7 C C 2.931 177.969 174.990 0.080 0.000 1.274 7 C CA 0.837 59.928 59.018 0.121 0.000 1.713 7 C CB -1.175 26.610 27.740 0.076 0.000 2.039 7 C HN 0.643 nan 8.230 nan 0.000 0.484 8 G N -0.580 108.234 108.800 0.023 0.000 2.450 8 G HA2 -0.238 3.723 3.960 0.003 0.000 0.220 8 G HA3 -0.238 3.723 3.960 0.003 0.000 0.220 8 G C 1.918 176.708 174.900 -0.183 0.000 1.130 8 G CA 1.276 46.375 45.100 -0.001 0.000 0.760 8 G HN 0.594 nan 8.290 nan 0.000 0.557 9 S N -0.137 115.416 115.700 -0.245 0.000 2.359 9 S HA -0.181 4.291 4.470 0.003 0.000 0.224 9 S C 2.155 176.552 174.600 -0.338 0.000 1.035 9 S CA 1.547 59.549 58.200 -0.331 0.000 1.018 9 S CB -0.481 62.519 63.200 -0.333 0.000 0.876 9 S HN 0.626 nan 8.310 nan 0.000 0.448 10 H N 0.375 119.375 119.070 -0.116 0.000 2.428 10 H HA 0.085 4.643 4.556 0.003 0.000 0.296 10 H C 2.208 177.480 175.328 -0.094 0.000 1.062 10 H CA 1.269 57.266 56.048 -0.085 0.000 1.350 10 H CB -0.208 29.523 29.762 -0.052 0.000 1.403 10 H HN 0.368 nan 8.280 nan 0.000 0.533 11 L N 0.835 122.079 121.223 0.034 0.000 2.027 11 L HA -0.145 4.196 4.340 0.003 0.000 0.206 11 L C 2.847 179.632 176.870 -0.142 0.000 1.074 11 L CA 1.044 55.877 54.840 -0.011 0.000 0.745 11 L CB -0.302 41.802 42.059 0.074 0.000 0.898 11 L HN 0.158 nan 8.230 nan 0.000 0.433 12 V N -3.256 116.500 119.914 -0.264 0.000 2.515 12 V HA -0.175 3.947 4.120 0.003 0.000 0.250 12 V C 2.193 178.140 176.094 -0.246 0.000 1.058 12 V CA 1.427 63.514 62.300 -0.355 0.000 1.064 12 V CB -0.569 31.017 31.823 -0.395 0.000 0.675 12 V HN 0.289 nan 8.190 nan 0.000 0.461 13 E N 1.454 121.555 120.200 -0.164 0.000 2.106 13 E HA 0.017 4.369 4.350 0.003 0.000 0.192 13 E C 2.326 178.910 176.600 -0.026 0.000 0.984 13 E CA 1.780 58.132 56.400 -0.080 0.000 0.806 13 E CB -0.831 28.811 29.700 -0.096 0.000 0.750 13 E HN 0.728 nan 8.360 nan 0.000 0.458 14 A N 0.419 123.201 122.820 -0.063 0.000 1.877 14 A HA -0.143 4.179 4.320 0.003 0.000 0.216 14 A C 2.228 179.735 177.584 -0.128 0.000 1.186 14 A CA 1.225 53.228 52.037 -0.057 0.000 0.620 14 A CB -0.738 18.237 19.000 -0.042 0.000 0.822 14 A HN 0.223 nan 8.150 nan 0.000 0.443 15 L N -2.152 118.894 121.223 -0.294 0.000 2.017 15 L HA -0.218 4.124 4.340 0.003 0.000 0.208 15 L C 2.572 179.165 176.870 -0.461 0.000 1.073 15 L CA 1.902 56.413 54.840 -0.548 0.000 0.745 15 L CB -0.814 40.557 42.059 -1.147 0.000 0.894 15 L HN 0.553 nan 8.230 nan 0.000 0.432 16 Y N 0.897 120.918 120.300 -0.464 0.000 2.040 16 Y HA -0.335 4.217 4.550 0.003 0.000 0.275 16 Y C 2.385 178.300 175.900 0.026 0.000 1.171 16 Y CA 1.823 59.929 58.100 0.010 0.000 1.123 16 Y CB -0.382 38.102 38.460 0.040 0.000 0.963 16 Y HN -0.019 nan 8.280 nan 0.000 0.493 17 L N -1.404 119.768 121.223 -0.085 0.000 1.994 17 L HA -0.237 4.104 4.340 0.003 0.000 0.208 17 L C 2.375 179.177 176.870 -0.114 0.000 1.071 17 L CA 1.509 56.295 54.840 -0.089 0.000 0.745 17 L CB -0.986 41.087 42.059 0.023 0.000 0.892 17 L HN 0.125 nan 8.230 nan 0.000 0.431 18 V N -0.901 118.960 119.914 -0.089 0.000 2.427 18 V HA -0.281 3.840 4.120 0.003 0.000 0.248 18 V C 2.453 178.515 176.094 -0.054 0.000 1.051 18 V CA 1.714 63.974 62.300 -0.065 0.000 1.048 18 V CB -0.401 31.389 31.823 -0.055 0.000 0.666 18 V HN 0.568 nan 8.190 nan 0.000 0.456 19 C N -0.467 118.806 119.300 -0.046 0.000 2.485 19 C HA 0.386 4.847 4.460 0.003 0.000 0.277 19 C C 1.996 176.966 174.990 -0.034 0.000 1.376 19 C CA -0.062 58.970 59.018 0.024 0.000 1.759 19 C CB -1.397 26.457 27.740 0.191 0.000 1.970 19 C HN 0.790 nan 8.230 nan 0.000 0.509 20 G N 2.084 110.799 108.800 -0.142 0.000 2.602 20 G HA2 -0.379 3.583 3.960 0.003 0.000 0.306 20 G HA3 -0.379 3.583 3.960 0.003 0.000 0.306 20 G C 0.984 175.807 174.900 -0.128 0.000 1.301 20 G CA 0.840 45.830 45.100 -0.185 0.000 0.974 20 G HN 0.601 nan 8.290 nan 0.000 0.547 21 E N 0.319 120.468 120.200 -0.086 0.000 2.233 21 E HA -0.257 4.095 4.350 0.003 0.000 0.199 21 E C 2.309 178.890 176.600 -0.033 0.000 1.004 21 E CA 1.704 58.073 56.400 -0.052 0.000 0.819 21 E CB -0.219 29.462 29.700 -0.033 0.000 0.738 21 E HN 0.643 nan 8.360 nan 0.000 0.478 22 R N 0.859 121.349 120.500 -0.016 0.000 2.236 22 R HA 0.121 4.463 4.340 0.003 0.000 0.208 22 R C 1.003 177.300 176.300 -0.006 0.000 1.036 22 R CA 0.564 56.665 56.100 0.001 0.000 1.001 22 R CB 0.119 30.433 30.300 0.024 0.000 0.896 22 R HN 0.344 nan 8.270 nan 0.000 0.464 23 G N 0.459 109.257 108.800 -0.002 0.000 2.756 23 G HA2 -0.171 3.791 3.960 0.003 0.000 0.678 23 G HA3 -0.171 3.791 3.960 0.003 0.000 0.678 23 G C -0.557 174.345 174.900 0.005 0.000 1.349 23 G CA -0.331 44.698 45.100 -0.118 0.000 0.847 23 G HN 0.270 nan 8.290 nan 0.000 0.548 24 F N -2.797 117.110 119.950 -0.071 0.000 2.711 24 F HA 0.860 5.388 4.527 0.003 0.000 0.313 24 F C -1.295 174.408 175.800 -0.163 0.000 1.141 24 F CA -2.320 55.671 58.000 -0.016 0.000 0.941 24 F CB 1.028 40.056 39.000 0.047 0.000 1.349 24 F HN 0.585 nan 8.300 nan 0.000 0.464 25 F N 1.623 121.709 119.950 0.226 0.000 2.495 25 F HA 0.542 5.070 4.527 0.002 0.000 0.327 25 F C -1.324 174.697 175.800 0.369 0.000 1.103 25 F CA -0.859 57.234 58.000 0.156 0.000 0.949 25 F CB 1.897 40.948 39.000 0.084 0.000 1.142 25 F HN 0.574 nan 8.300 nan 0.000 0.457 26 Y N 2.935 123.455 120.300 0.368 0.000 2.338 26 Y HA 0.464 5.016 4.550 0.002 0.000 0.328 26 Y C -0.605 175.433 175.900 0.230 0.000 0.965 26 Y CA -0.999 57.282 58.100 0.301 0.000 1.208 26 Y CB 1.236 39.849 38.460 0.254 0.000 1.132 26 Y HN 0.562 nan 8.280 nan 0.000 0.469 27 T N 4.370 118.760 114.554 -0.273 0.000 2.864 27 T HA 0.391 4.742 4.350 0.003 0.000 0.299 27 T C -2.735 171.691 174.700 -0.456 0.000 1.011 27 T CA -2.215 59.762 62.100 -0.206 0.000 0.975 27 T CB 1.559 70.390 68.868 -0.061 0.000 0.962 27 T HN 0.427 nan 8.240 nan 0.000 0.448 28 P HA 0.303 nan 4.420 nan 0.000 0.228 28 P C 0.216 177.459 177.300 -0.094 0.000 1.748 28 P CA -0.027 62.940 63.100 -0.221 0.000 0.909 28 P CB 0.084 31.797 31.700 0.021 0.000 1.882 29 K N -0.592 119.739 120.400 -0.114 0.000 2.706 29 K HA 0.564 4.886 4.320 0.003 0.000 0.298 29 K C -0.448 176.117 176.600 -0.058 0.000 1.742 29 K CA -0.154 56.100 56.287 -0.055 0.000 1.045 29 K CB 0.310 32.788 32.500 -0.035 0.000 3.091 29 K HN 0.022 nan 8.250 nan 0.000 0.917 30 A N 0.000 122.787 122.820 -0.055 0.000 2.254 30 A HA 0.000 4.322 4.320 0.003 0.000 0.244 30 A CA 0.000 52.009 52.037 -0.047 0.000 0.836 30 A CB 0.000 18.979 19.000 -0.036 0.000 0.831 30 A HN 0.000 nan 8.150 nan 0.000 0.486