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 1ev3_1_B DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFFYTP 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 0.000 175.847 175.800 0.079 0.000 0.967 1 F CA 0.000 58.032 58.000 0.054 0.000 1.383 1 F CB 0.000 39.032 39.000 0.053 0.000 1.145 2 V N 0.476 120.512 119.914 0.204 0.000 2.307 2 V HA -0.232 3.839 4.120 -0.081 0.000 0.245 2 V C 2.403 178.597 176.094 0.166 0.000 1.045 2 V CA 2.341 64.743 62.300 0.170 0.000 1.024 2 V CB -0.340 31.546 31.823 0.105 0.000 0.651 2 V HN 0.449 nan 8.190 nan 0.000 0.449 3 N N -0.157 118.605 118.700 0.103 0.000 2.244 3 N HA -0.205 4.487 4.740 -0.081 0.000 0.183 3 N C 1.979 177.545 175.510 0.094 0.000 1.016 3 N CA 1.606 54.704 53.050 0.080 0.000 0.866 3 N CB 0.020 38.528 38.487 0.034 0.000 0.980 3 N HN 0.631 nan 8.380 nan 0.000 0.430 4 Q N -0.581 119.285 119.800 0.109 0.000 2.079 4 Q HA -0.200 4.092 4.340 -0.081 0.000 0.200 4 Q C 1.967 178.065 176.000 0.164 0.000 0.974 4 Q CA 1.533 57.411 55.803 0.125 0.000 0.840 4 Q CB -0.149 28.673 28.738 0.139 0.000 0.898 4 Q HN 0.489 nan 8.270 nan 0.000 0.430 5 H N 0.011 119.157 119.070 0.126 0.000 2.321 5 H HA -0.118 4.390 4.556 -0.079 0.000 0.300 5 H C 1.778 177.154 175.328 0.079 0.000 1.087 5 H CA 2.060 58.172 56.048 0.106 0.000 1.319 5 H CB -0.189 29.628 29.762 0.093 0.000 1.379 5 H HN 0.240 nan 8.280 nan 0.000 0.501 6 L N -0.792 120.481 121.223 0.084 0.000 2.017 6 L HA -0.226 4.066 4.340 -0.081 0.000 0.208 6 L C 3.020 179.939 176.870 0.082 0.000 1.073 6 L CA 1.255 56.133 54.840 0.064 0.000 0.745 6 L CB -0.885 41.256 42.059 0.136 0.000 0.894 6 L HN 0.495 nan 8.230 nan 0.000 0.432 7 C N 0.771 120.114 119.300 0.072 0.000 2.413 7 C HA -0.118 4.293 4.460 -0.081 0.000 0.276 7 C C 2.934 177.952 174.990 0.046 0.000 1.236 7 C CA 1.028 60.089 59.018 0.072 0.000 1.735 7 C CB -1.317 26.455 27.740 0.054 0.000 2.031 7 C HN 0.647 nan 8.230 nan 0.000 0.474 8 G N -0.661 108.144 108.800 0.007 0.000 2.442 8 G HA2 -0.242 3.669 3.960 -0.081 0.000 0.219 8 G HA3 -0.242 3.669 3.960 -0.081 0.000 0.219 8 G C 1.939 176.677 174.900 -0.269 0.000 1.141 8 G CA 1.277 46.352 45.100 -0.042 0.000 0.763 8 G HN 0.630 nan 8.290 nan 0.000 0.554 9 S N -0.359 115.160 115.700 -0.303 0.000 2.382 9 S HA -0.144 4.278 4.470 -0.081 0.000 0.228 9 S C 2.131 176.525 174.600 -0.344 0.000 1.027 9 S CA 1.345 59.319 58.200 -0.376 0.000 0.991 9 S CB -0.452 62.501 63.200 -0.411 0.000 0.823 9 S HN 0.587 nan 8.310 nan 0.000 0.469 10 H N 0.405 119.379 119.070 -0.160 0.000 2.470 10 H HA 0.147 4.682 4.556 -0.036 0.000 0.289 10 H C 2.098 177.347 175.328 -0.132 0.000 1.033 10 H CA 1.141 57.117 56.048 -0.120 0.000 1.331 10 H CB -0.118 29.596 29.762 -0.080 0.000 1.414 10 H HN 0.377 nan 8.280 nan 0.000 0.545 11 L N -0.017 121.185 121.223 -0.035 0.000 2.056 11 L HA -0.129 4.163 4.340 -0.081 0.000 0.207 11 L C 2.604 179.353 176.870 -0.201 0.000 1.078 11 L CA 0.504 55.303 54.840 -0.068 0.000 0.749 11 L CB -0.244 41.830 42.059 0.025 0.000 0.901 11 L HN 0.033 nan 8.230 nan 0.000 0.433 12 V N -0.040 119.685 119.914 -0.316 0.000 2.343 12 V HA -0.275 3.797 4.120 -0.081 0.000 0.247 12 V C 2.351 178.242 176.094 -0.339 0.000 1.051 12 V CA 1.818 63.873 62.300 -0.407 0.000 1.036 12 V CB -0.443 31.138 31.823 -0.402 0.000 0.654 12 V HN 0.480 nan 8.190 nan 0.000 0.451 13 E N 0.303 120.371 120.200 -0.220 0.000 2.077 13 E HA -0.179 4.123 4.350 -0.081 0.000 0.193 13 E C 2.329 178.879 176.600 -0.083 0.000 0.989 13 E CA 1.270 57.598 56.400 -0.120 0.000 0.800 13 E CB -0.339 29.297 29.700 -0.106 0.000 0.746 13 E HN 0.607 nan 8.360 nan 0.000 0.452 14 A N 1.350 124.099 122.820 -0.118 0.000 1.902 14 A HA -0.144 4.128 4.320 -0.081 0.000 0.217 14 A C 2.210 179.684 177.584 -0.183 0.000 1.181 14 A CA 1.023 52.997 52.037 -0.105 0.000 0.623 14 A CB -0.600 18.351 19.000 -0.081 0.000 0.818 14 A HN 0.120 nan 8.150 nan 0.000 0.443 15 L N -2.154 118.853 121.223 -0.360 0.000 2.093 15 L HA -0.172 4.120 4.340 -0.081 0.000 0.208 15 L C 2.564 179.128 176.870 -0.510 0.000 1.085 15 L CA 1.544 56.060 54.840 -0.539 0.000 0.755 15 L CB -0.664 40.806 42.059 -0.983 0.000 0.904 15 L HN 0.577 nan 8.230 nan 0.000 0.435 16 Y N 0.973 120.917 120.300 -0.595 0.000 2.128 16 Y HA -0.275 4.235 4.550 -0.067 0.000 0.284 16 Y C 2.282 178.162 175.900 -0.033 0.000 1.154 16 Y CA 1.647 59.669 58.100 -0.129 0.000 1.149 16 Y CB -0.189 38.257 38.460 -0.024 0.000 0.976 16 Y HN 0.003 nan 8.280 nan 0.000 0.505 17 L N -1.579 119.586 121.223 -0.098 0.000 2.044 17 L HA -0.174 4.118 4.340 -0.081 0.000 0.205 17 L C 2.368 179.165 176.870 -0.122 0.000 1.075 17 L CA 1.054 55.821 54.840 -0.123 0.000 0.747 17 L CB -0.846 41.199 42.059 -0.024 0.000 0.903 17 L HN 0.050 nan 8.230 nan 0.000 0.435 18 V N -0.807 119.047 119.914 -0.100 0.000 2.407 18 V HA -0.288 3.784 4.120 -0.081 0.000 0.248 18 V C 2.455 178.515 176.094 -0.058 0.000 1.055 18 V CA 1.728 63.984 62.300 -0.073 0.000 1.049 18 V CB -0.385 31.396 31.823 -0.070 0.000 0.662 18 V HN 0.568 nan 8.190 nan 0.000 0.455 19 C N -0.591 118.677 119.300 -0.053 0.000 2.464 19 C HA 0.382 4.794 4.460 -0.081 0.000 0.278 19 C C 2.016 176.997 174.990 -0.015 0.000 1.375 19 C CA 0.033 59.056 59.018 0.010 0.000 1.761 19 C CB -1.309 26.506 27.740 0.125 0.000 1.944 19 C HN 0.802 nan 8.230 nan 0.000 0.509 20 G N 1.093 109.834 108.800 -0.098 0.000 2.614 20 G HA2 -0.392 3.520 3.960 -0.081 0.000 0.303 20 G HA3 -0.392 3.520 3.960 -0.081 0.000 0.303 20 G C 1.050 175.905 174.900 -0.075 0.000 1.270 20 G CA 1.569 46.590 45.100 -0.132 0.000 0.988 20 G HN 0.595 nan 8.290 nan 0.000 0.551 21 E N -0.413 119.760 120.200 -0.046 0.000 2.219 21 E HA -0.219 4.083 4.350 -0.081 0.000 0.198 21 E C 2.469 179.074 176.600 0.008 0.000 0.998 21 E CA 2.327 58.717 56.400 -0.016 0.000 0.818 21 E CB -0.473 29.221 29.700 -0.010 0.000 0.741 21 E HN 0.811 nan 8.360 nan 0.000 0.477 22 R N -1.144 119.368 120.500 0.020 0.000 2.092 22 R HA 0.274 4.566 4.340 -0.081 0.000 0.231 22 R C 1.662 178.002 176.300 0.067 0.000 1.119 22 R CA 0.714 56.841 56.100 0.046 0.000 0.970 22 R CB -0.353 29.983 30.300 0.059 0.000 0.864 22 R HN 0.689 nan 8.270 nan 0.000 0.440 23 G N -0.273 108.581 108.800 0.091 0.000 2.796 23 G HA2 -0.164 3.748 3.960 -0.081 0.000 0.571 23 G HA3 -0.164 3.748 3.960 -0.081 0.000 0.571 23 G C -0.399 174.627 174.900 0.209 0.000 1.370 23 G CA -0.249 44.910 45.100 0.098 0.000 0.856 23 G HN 0.318 nan 8.290 nan 0.000 0.538 24 F N -2.377 117.637 119.950 0.107 0.000 2.789 24 F HA 0.886 5.365 4.527 -0.080 0.000 0.319 24 F C -0.640 175.283 175.800 0.205 0.000 1.168 24 F CA -1.931 56.129 58.000 0.101 0.000 0.934 24 F CB 1.026 40.022 39.000 -0.006 0.000 1.375 24 F HN 1.154 nan 8.300 nan 0.000 0.480 25 F N 0.347 120.452 119.950 0.257 0.000 2.540 25 F HA 0.707 5.189 4.527 -0.076 0.000 0.317 25 F C -1.932 174.089 175.800 0.369 0.000 1.104 25 F CA -1.769 56.323 58.000 0.153 0.000 0.913 25 F CB 1.289 40.330 39.000 0.069 0.000 1.170 25 F HN 0.676 nan 8.300 nan 0.000 0.450 26 Y N 1.934 122.404 120.300 0.284 0.000 2.326 26 Y HA 0.629 5.141 4.550 -0.062 0.000 0.331 26 Y C -1.043 174.972 175.900 0.191 0.000 0.962 26 Y CA -0.650 57.575 58.100 0.208 0.000 1.167 26 Y CB 1.871 40.487 38.460 0.259 0.000 1.148 26 Y HN 0.813 nan 8.280 nan 0.000 0.463 27 T N 8.438 122.756 114.554 -0.394 0.000 2.912 27 T HA 0.326 4.627 4.350 -0.081 0.000 0.326 27 T C -2.135 172.313 174.700 -0.419 0.000 1.080 27 T CA -1.016 60.946 62.100 -0.230 0.000 1.000 27 T CB 0.657 69.529 68.868 0.007 0.000 1.008 27 T HN 0.567 nan 8.240 nan 0.000 0.473 28 P HA 0.000 nan 4.420 nan 0.000 0.216 28 P CA 0.000 63.007 63.100 -0.155 0.000 0.800 28 P CB 0.000 31.753 31.700 0.088 0.000 0.726