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 1os4_1_F 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 0.000 175.801 175.800 0.002 0.000 0.967 1 F CA 0.000 58.000 58.000 0.000 0.000 1.383 1 F CB 0.000 39.000 39.000 -0.001 0.000 1.145 2 V N -0.697 119.332 119.914 0.193 0.000 2.975 2 V HA 0.558 4.657 4.120 -0.035 0.000 0.318 2 V C -0.485 175.659 176.094 0.083 0.000 1.077 2 V CA -1.008 61.355 62.300 0.104 0.000 1.000 2 V CB 1.739 33.599 31.823 0.062 0.000 1.066 2 V HN 0.673 nan 8.190 nan 0.000 0.452 3 N N 2.989 121.726 118.700 0.062 0.000 2.431 3 N HA 0.167 4.886 4.740 -0.035 0.000 0.265 3 N C -0.351 175.190 175.510 0.052 0.000 1.184 3 N CA -0.032 53.050 53.050 0.054 0.000 0.943 3 N CB 0.697 39.209 38.487 0.041 0.000 1.080 3 N HN 0.698 nan 8.380 nan 0.000 0.477 4 Q N 0.923 120.754 119.800 0.053 0.000 2.205 4 Q HA 0.190 4.509 4.340 -0.035 0.000 0.249 4 Q C -0.239 175.829 176.000 0.114 0.000 0.948 4 Q CA -0.221 55.615 55.803 0.056 0.000 0.895 4 Q CB 1.804 30.554 28.738 0.020 0.000 1.249 4 Q HN 0.613 nan 8.270 nan 0.000 0.458 5 H N 1.940 121.004 119.070 -0.010 0.000 2.887 5 H HA 0.500 5.035 4.556 -0.035 0.000 0.300 5 H C -1.462 173.862 175.328 -0.008 0.000 1.038 5 H CA -0.368 55.677 56.048 -0.004 0.000 1.352 5 H CB 0.092 29.848 29.762 -0.011 0.000 1.473 5 H HN 0.360 nan 8.280 nan 0.000 0.503 6 L N 5.310 126.484 121.223 -0.082 0.000 2.410 6 L HA 0.469 4.788 4.340 -0.035 0.000 0.270 6 L C -0.830 176.011 176.870 -0.048 0.000 0.983 6 L CA -0.713 54.056 54.840 -0.117 0.000 0.822 6 L CB 2.062 44.111 42.059 -0.016 0.000 1.285 6 L HN 0.557 nan 8.230 nan 0.000 0.409 7 C N 1.423 120.701 119.300 -0.036 0.000 2.707 7 C HA 0.905 5.344 4.460 -0.035 0.000 0.313 7 C C 1.171 176.197 174.990 0.060 0.000 1.209 7 C CA 0.095 59.133 59.018 0.033 0.000 1.635 7 C CB 1.041 28.791 27.740 0.016 0.000 2.206 7 C HN 1.131 nan 8.230 nan 0.000 0.485 8 G N 2.497 111.324 108.800 0.045 0.000 2.634 8 G HA2 -0.334 3.605 3.960 -0.035 0.000 0.309 8 G HA3 -0.334 3.605 3.960 -0.035 0.000 0.309 8 G C 1.269 176.101 174.900 -0.114 0.000 1.265 8 G CA 1.198 46.288 45.100 -0.016 0.000 0.998 8 G HN 1.603 nan 8.290 nan 0.000 0.551 9 S N -0.651 114.928 115.700 -0.202 0.000 2.442 9 S HA -0.144 4.305 4.470 -0.035 0.000 0.236 9 S C 1.776 176.214 174.600 -0.271 0.000 1.007 9 S CA 2.011 60.049 58.200 -0.269 0.000 0.965 9 S CB -0.511 62.508 63.200 -0.301 0.000 0.773 9 S HN 0.721 nan 8.310 nan 0.000 0.504 10 H N 0.932 119.949 119.070 -0.087 0.000 2.353 10 H HA 0.054 4.590 4.556 -0.034 0.000 0.300 10 H C 2.215 177.491 175.328 -0.086 0.000 1.090 10 H CA 1.488 57.486 56.048 -0.084 0.000 1.327 10 H CB -0.551 29.157 29.762 -0.090 0.000 1.383 10 H HN 0.370 nan 8.280 nan 0.000 0.508 11 L N 1.170 122.406 121.223 0.021 0.000 2.046 11 L HA -0.116 4.203 4.340 -0.035 0.000 0.208 11 L C 2.371 179.189 176.870 -0.087 0.000 1.077 11 L CA 1.152 55.987 54.840 -0.009 0.000 0.747 11 L CB -0.944 41.140 42.059 0.043 0.000 0.896 11 L HN -0.026 nan 8.230 nan 0.000 0.432 12 V N -0.393 119.424 119.914 -0.161 0.000 2.332 12 V HA -0.278 3.821 4.120 -0.035 0.000 0.248 12 V C 2.620 178.644 176.094 -0.116 0.000 1.055 12 V CA 1.859 64.044 62.300 -0.192 0.000 1.038 12 V CB -1.248 30.435 31.823 -0.232 0.000 0.651 12 V HN 0.488 nan 8.190 nan 0.000 0.450 13 E N -0.102 120.049 120.200 -0.082 0.000 2.072 13 E HA -0.131 4.198 4.350 -0.035 0.000 0.191 13 E C 2.388 178.986 176.600 -0.003 0.000 0.985 13 E CA 1.173 57.560 56.400 -0.021 0.000 0.801 13 E CB -0.816 28.870 29.700 -0.024 0.000 0.750 13 E HN 0.807 nan 8.360 nan 0.000 0.452 14 A N 0.338 123.127 122.820 -0.051 0.000 1.930 14 A HA 0.020 4.319 4.320 -0.035 0.000 0.217 14 A C 2.277 179.767 177.584 -0.156 0.000 1.175 14 A CA 1.085 53.078 52.037 -0.073 0.000 0.627 14 A CB -0.517 18.448 19.000 -0.058 0.000 0.815 14 A HN 0.380 nan 8.150 nan 0.000 0.443 15 L N -2.007 119.049 121.223 -0.278 0.000 2.083 15 L HA -0.200 4.119 4.340 -0.035 0.000 0.209 15 L C 2.541 178.993 176.870 -0.697 0.000 1.083 15 L CA 1.770 56.255 54.840 -0.591 0.000 0.752 15 L CB -0.436 41.017 42.059 -1.011 0.000 0.899 15 L HN 0.658 nan 8.230 nan 0.000 0.433 16 Y N 0.146 120.127 120.300 -0.532 0.000 2.200 16 Y HA -0.219 4.306 4.550 -0.041 0.000 0.290 16 Y C 2.306 178.158 175.900 -0.079 0.000 1.137 16 Y CA 1.413 59.418 58.100 -0.158 0.000 1.163 16 Y CB 0.021 38.498 38.460 0.028 0.000 0.988 16 Y HN 0.014 nan 8.280 nan 0.000 0.518 17 L N -1.211 119.962 121.223 -0.082 0.000 2.093 17 L HA -0.189 4.130 4.340 -0.035 0.000 0.208 17 L C 2.245 179.021 176.870 -0.156 0.000 1.085 17 L CA 0.869 55.637 54.840 -0.120 0.000 0.755 17 L CB -0.497 41.535 42.059 -0.046 0.000 0.904 17 L HN 0.132 nan 8.230 nan 0.000 0.435 18 V N -1.366 118.459 119.914 -0.148 0.000 2.379 18 V HA -0.249 3.850 4.120 -0.035 0.000 0.245 18 V C 2.370 178.411 176.094 -0.089 0.000 1.044 18 V CA 1.608 63.847 62.300 -0.101 0.000 1.036 18 V CB -0.091 31.683 31.823 -0.081 0.000 0.664 18 V HN 0.532 nan 8.190 nan 0.000 0.453 19 C N -0.798 118.431 119.300 -0.118 0.000 2.522 19 C HA 0.476 4.915 4.460 -0.035 0.000 0.280 19 C C 1.906 176.854 174.990 -0.071 0.000 1.303 19 C CA 0.277 59.277 59.018 -0.030 0.000 1.709 19 C CB -0.975 26.828 27.740 0.105 0.000 2.071 19 C HN 0.815 nan 8.230 nan 0.000 0.492 20 G N 0.614 109.274 108.800 -0.233 0.000 2.528 20 G HA2 -0.285 3.654 3.960 -0.035 0.000 0.262 20 G HA3 -0.285 3.654 3.960 -0.035 0.000 0.262 20 G C 0.904 175.698 174.900 -0.176 0.000 1.200 20 G CA 1.215 46.101 45.100 -0.358 0.000 0.951 20 G HN 0.614 nan 8.290 nan 0.000 0.566 21 E N -0.532 119.613 120.200 -0.092 0.000 2.118 21 E HA -0.029 4.300 4.350 -0.035 0.000 0.195 21 E C 2.996 179.613 176.600 0.028 0.000 0.992 21 E CA 3.542 59.939 56.400 -0.005 0.000 0.804 21 E CB -1.124 28.577 29.700 0.002 0.000 0.741 21 E HN 2.051 nan 8.360 nan 0.000 0.458 22 R N 0.059 120.578 120.500 0.032 0.000 2.211 22 R HA 0.231 4.550 4.340 -0.035 0.000 0.240 22 R C 2.187 178.546 176.300 0.098 0.000 1.144 22 R CA 1.821 57.958 56.100 0.062 0.000 0.992 22 R CB -1.656 28.683 30.300 0.065 0.000 0.869 22 R HN 1.947 nan 8.270 nan 0.000 0.462 23 G N -1.860 107.019 108.800 0.132 0.000 2.782 23 G HA2 0.229 4.168 3.960 -0.035 0.000 0.228 23 G HA3 0.229 4.168 3.960 -0.035 0.000 0.228 23 G C -0.060 175.015 174.900 0.292 0.000 1.372 23 G CA 0.253 45.429 45.100 0.126 0.000 0.862 23 G HN 2.004 nan 8.290 nan 0.000 0.547 24 F N -3.903 116.111 119.950 0.107 0.000 2.858 24 F HA 0.787 5.312 4.527 -0.005 0.000 0.319 24 F C -1.429 174.484 175.800 0.189 0.000 1.166 24 F CA -2.193 55.924 58.000 0.195 0.000 0.899 24 F CB 0.605 39.697 39.000 0.152 0.000 1.332 24 F HN 0.633 nan 8.300 nan 0.000 0.461 25 F N 1.542 121.636 119.950 0.240 0.000 2.482 25 F HA 0.492 5.010 4.527 -0.016 0.000 0.331 25 F C -1.029 174.980 175.800 0.347 0.000 1.115 25 F CA -1.029 57.068 58.000 0.161 0.000 0.955 25 F CB 1.746 40.802 39.000 0.094 0.000 1.136 25 F HN 0.560 nan 8.300 nan 0.000 0.452 26 Y N 2.926 123.385 120.300 0.265 0.000 2.417 26 Y HA 0.440 4.963 4.550 -0.045 0.000 0.336 26 Y C -0.123 175.883 175.900 0.176 0.000 0.961 26 Y CA -1.182 57.069 58.100 0.250 0.000 1.215 26 Y CB 0.875 39.469 38.460 0.225 0.000 1.120 26 Y HN 0.565 nan 8.280 nan 0.000 0.499 27 T N 6.316 120.722 114.554 -0.248 0.000 3.155 27 T HA 0.495 4.824 4.350 -0.035 0.000 0.384 27 T C -2.067 172.439 174.700 -0.324 0.000 1.351 27 T CA -1.203 60.757 62.100 -0.234 0.000 1.198 27 T CB 0.284 69.135 68.868 -0.029 0.000 1.106 27 T HN 0.567 nan 8.240 nan 0.000 0.564 28 P HA 0.000 nan 4.420 nan 0.000 0.216 28 P CA 0.000 62.931 63.100 -0.281 0.000 0.800 28 P CB 0.000 31.527 31.700 -0.289 0.000 0.726