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 2jum_1_B DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSD LVEALYLVCG ERGFFYTKPT 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 4.496 4.527 -0.052 0.000 0.279 1 F C 0.000 175.779 175.800 -0.035 0.000 0.967 1 F CA 0.000 57.977 58.000 -0.038 0.000 1.383 1 F CB 0.000 38.981 39.000 -0.031 0.000 1.145 2 V N -0.578 119.338 119.914 0.005 0.000 2.925 2 V HA 0.262 4.408 4.120 0.044 0.000 0.361 2 V C -1.060 175.012 176.094 -0.037 0.000 1.361 2 V CA -0.497 61.809 62.300 0.011 0.000 1.184 2 V CB 0.529 32.362 31.823 0.016 0.000 1.245 2 V HN -0.162 7.975 8.190 -0.088 0.000 0.575 3 N N -0.321 118.316 118.700 -0.106 0.000 7.226 3 N HA -0.035 4.646 4.740 -0.098 0.000 0.102 3 N C -2.122 173.147 175.510 -0.403 0.000 0.939 3 N CA 0.297 53.252 53.050 -0.157 0.000 1.217 3 N CB 0.685 39.133 38.487 -0.065 0.000 1.327 3 N HN -0.425 7.812 8.380 -0.131 0.064 1.313 4 Q N 4.225 123.783 119.800 -0.403 0.000 2.330 4 Q HA 0.278 4.158 4.340 -0.767 0.000 0.269 4 Q C -0.978 174.735 176.000 -0.479 0.000 1.022 4 Q CA -0.729 54.743 55.803 -0.551 0.000 0.796 4 Q CB 1.438 29.976 28.738 -0.334 0.000 1.271 4 Q HN 0.063 8.195 8.270 -0.230 0.000 0.450 5 H N 3.755 122.780 119.070 -0.074 0.000 2.519 5 H HA 0.233 4.769 4.556 -0.033 0.000 0.316 5 H C -0.897 174.402 175.328 -0.048 0.000 1.065 5 H CA -0.847 55.172 56.048 -0.048 0.000 1.264 5 H CB 0.992 30.728 29.762 -0.044 0.000 1.413 5 H HN 0.178 7.835 8.280 -1.039 0.000 0.465 6 L N 2.758 124.010 121.223 0.048 0.000 2.329 6 L HA 0.225 4.556 4.340 -0.016 0.000 0.279 6 L C -1.231 175.654 176.870 0.025 0.000 1.014 6 L CA -0.782 54.063 54.840 0.008 0.000 0.814 6 L CB 1.865 43.919 42.059 -0.008 0.000 1.257 6 L HN 0.359 8.625 8.230 0.059 0.000 0.424 7 C N 3.310 122.612 119.300 0.003 0.000 3.252 7 C HA -0.002 4.491 4.460 0.055 0.000 0.447 7 C C 0.471 175.463 174.990 0.003 0.000 0.926 7 C CA -0.229 58.805 59.018 0.027 0.000 1.211 7 C CB 1.379 29.141 27.740 0.036 0.000 1.616 7 C HN 0.512 8.723 8.230 -0.032 0.000 0.626 8 G N 8.279 117.101 108.800 0.036 0.000 2.614 8 G HA2 -0.285 3.760 3.960 0.141 0.000 0.303 8 G HA3 -0.285 3.709 3.960 0.055 0.000 0.303 8 G C 0.488 175.298 174.900 -0.150 0.000 1.270 8 G CA 1.075 46.186 45.100 0.019 0.000 0.988 8 G HN 0.346 8.706 8.290 0.117 0.000 0.551 9 S N 3.453 119.107 115.700 -0.077 0.000 2.390 9 S HA -0.376 4.032 4.470 -0.103 0.000 0.234 9 S C 1.802 176.331 174.600 -0.118 0.000 1.063 9 S CA 3.326 61.473 58.200 -0.089 0.000 1.108 9 S CB -0.478 62.704 63.200 -0.030 0.000 0.975 9 S HN 0.375 8.677 8.310 -0.013 0.000 0.442 10 D N 0.653 121.002 120.400 -0.084 0.000 2.178 10 D HA -0.206 4.393 4.640 -0.069 0.000 0.201 10 D C 2.100 178.325 176.300 -0.126 0.000 0.980 10 D CA 2.994 56.947 54.000 -0.077 0.000 0.842 10 D CB -0.336 40.444 40.800 -0.033 0.000 0.948 10 D HN -0.528 7.812 8.370 -0.056 -0.004 0.472 11 L N 0.228 121.345 121.223 -0.177 0.000 2.012 11 L HA -0.244 4.017 4.340 -0.133 0.000 0.210 11 L C 1.510 178.163 176.870 -0.363 0.000 1.073 11 L CA 3.169 57.870 54.840 -0.230 0.000 0.748 11 L CB -0.489 41.409 42.059 -0.269 0.000 0.891 11 L HN 0.038 7.923 8.230 -0.163 0.248 0.431 12 V N -3.872 115.734 119.914 -0.513 0.000 2.515 12 V HA -0.407 3.068 4.120 -1.075 0.000 0.250 12 V C 1.951 177.877 176.094 -0.281 0.000 1.058 12 V CA 3.186 65.068 62.300 -0.697 0.000 1.064 12 V CB -1.311 30.173 31.823 -0.565 0.000 0.675 12 V HN -0.640 7.237 8.190 -0.521 0.000 0.461 13 E N 1.087 121.244 120.200 -0.071 0.000 2.023 13 E HA -0.473 3.953 4.350 0.126 0.000 0.196 13 E C 1.829 178.433 176.600 0.006 0.000 1.003 13 E CA 3.727 60.143 56.400 0.026 0.000 0.809 13 E CB -0.056 29.618 29.700 -0.044 0.000 0.755 13 E HN -0.542 7.634 8.360 -0.130 0.105 0.449 14 A N -1.104 121.680 122.820 -0.061 0.000 1.877 14 A HA -0.216 4.122 4.320 0.029 0.000 0.216 14 A C 2.447 180.013 177.584 -0.030 0.000 1.186 14 A CA 3.147 55.171 52.037 -0.021 0.000 0.620 14 A CB -0.640 18.335 19.000 -0.042 0.000 0.822 14 A HN -0.356 7.737 8.150 -0.095 0.000 0.443 15 L N -3.313 117.812 121.223 -0.163 0.000 2.353 15 L HA -0.401 3.891 4.340 -0.079 0.000 0.220 15 L C 2.276 178.988 176.870 -0.264 0.000 1.133 15 L CA 2.516 57.221 54.840 -0.226 0.000 0.798 15 L CB -0.732 41.079 42.059 -0.414 0.000 0.922 15 L HN -0.378 7.722 8.230 -0.217 0.000 0.445 16 Y N 0.352 120.471 120.300 -0.302 0.000 2.109 16 Y HA -0.381 4.140 4.550 -0.049 0.000 0.285 16 Y C 2.261 178.167 175.900 0.010 0.000 1.131 16 Y CA 4.341 62.362 58.100 -0.132 0.000 1.121 16 Y CB -0.186 38.194 38.460 -0.133 0.000 0.987 16 Y HN 0.159 8.088 8.280 -0.143 0.264 0.495 17 L N -4.163 117.184 121.223 0.206 0.000 2.079 17 L HA -0.301 4.128 4.340 0.149 0.000 0.210 17 L C 1.697 178.629 176.870 0.103 0.000 1.081 17 L CA 3.156 58.085 54.840 0.148 0.000 0.752 17 L CB -0.743 41.408 42.059 0.153 0.000 0.896 17 L HN -0.648 7.695 8.230 0.188 0.000 0.433 18 V N -6.645 113.320 119.914 0.085 0.000 2.323 18 V HA -0.294 3.843 4.120 0.027 0.000 0.244 18 V C 1.163 177.293 176.094 0.060 0.000 1.041 18 V CA 2.386 64.716 62.300 0.050 0.000 1.025 18 V CB 0.028 31.877 31.823 0.042 0.000 0.656 18 V HN -0.629 7.599 8.190 0.086 0.013 0.451 19 C N -0.398 118.955 119.300 0.089 0.000 2.541 19 C HA -0.164 4.332 4.460 0.060 0.000 0.282 19 C C 0.244 175.301 174.990 0.112 0.000 1.263 19 C CA 2.193 61.276 59.018 0.107 0.000 1.709 19 C CB -0.300 27.578 27.740 0.231 0.000 2.097 19 C HN 0.058 8.223 8.230 0.082 0.114 0.480 20 G N -1.718 107.195 108.800 0.188 0.000 2.542 20 G HA2 -0.289 3.854 3.960 0.257 0.000 0.235 20 G HA3 -0.289 3.744 3.960 0.122 0.000 0.235 20 G C -0.423 174.576 174.900 0.165 0.000 1.286 20 G CA -0.031 45.183 45.100 0.189 0.000 0.904 20 G HN -0.123 8.223 8.290 0.246 0.092 0.577 21 E N 3.464 123.729 120.200 0.108 0.000 2.888 21 E HA -0.060 4.342 4.350 0.086 0.000 0.271 21 E C -0.247 176.354 176.600 0.002 0.000 1.527 21 E CA 0.369 56.807 56.400 0.063 0.000 1.700 21 E CB -1.236 28.493 29.700 0.049 0.000 1.410 21 E HN 0.481 8.897 8.360 0.094 0.000 0.445 22 R N -1.857 118.630 120.500 -0.023 0.000 2.521 22 R HA 0.139 4.437 4.340 -0.070 0.000 0.289 22 R C -0.251 175.948 176.300 -0.169 0.000 0.936 22 R CA -0.343 55.713 56.100 -0.075 0.000 1.089 22 R CB 1.388 31.659 30.300 -0.050 0.000 1.348 22 R HN 0.096 8.254 8.270 0.007 0.116 0.536 23 G N 0.323 108.971 108.800 -0.255 0.000 2.862 23 G HA2 -0.319 3.087 3.960 -0.924 0.000 0.686 23 G HA3 -0.319 3.364 3.960 -0.463 0.000 0.686 23 G C -1.527 173.063 174.900 -0.515 0.000 1.134 23 G CA -0.273 44.489 45.100 -0.564 0.000 0.791 23 G HN -0.693 7.493 8.290 -0.173 0.000 0.592 24 F N -2.166 117.643 119.950 -0.235 0.000 2.656 24 F HA 0.492 4.856 4.527 -0.271 0.000 0.394 24 F C -0.158 175.532 175.800 -0.183 0.000 1.168 24 F CA -1.835 56.031 58.000 -0.223 0.000 1.135 24 F CB 0.500 39.399 39.000 -0.167 0.000 1.480 24 F HN -0.446 6.511 8.300 -2.238 0.000 0.500 25 F N -0.981 119.145 119.950 0.293 0.000 2.387 25 F HA 0.092 4.676 4.527 0.095 0.000 0.278 25 F C -0.616 175.361 175.800 0.295 0.000 1.010 25 F CA 0.519 58.630 58.000 0.184 0.000 1.236 25 F CB 0.522 39.594 39.000 0.119 0.000 1.137 25 F HN -0.236 8.331 8.300 0.446 0.000 0.604 26 Y N -0.005 120.520 120.300 0.375 0.000 3.108 26 Y HA -0.314 4.324 4.550 0.146 0.000 0.208 26 Y C -1.768 174.231 175.900 0.165 0.000 1.245 26 Y CA 0.028 58.261 58.100 0.221 0.000 1.171 26 Y CB -1.648 36.966 38.460 0.256 0.000 1.331 26 Y HN -0.312 8.305 8.280 0.561 0.000 0.534 27 T N -0.551 114.026 114.554 0.037 0.000 2.913 27 T HA 0.038 4.283 4.350 -0.176 0.000 0.287 27 T C -0.242 174.355 174.700 -0.171 0.000 1.008 27 T CA -0.522 61.502 62.100 -0.126 0.000 1.067 27 T CB 0.771 69.564 68.868 -0.124 0.000 0.996 27 T HN -0.450 7.879 8.240 0.148 0.000 0.513 28 K N 5.334 125.622 120.400 -0.187 0.000 2.185 28 K HA 0.226 4.468 4.320 -0.129 0.000 0.271 28 K C -1.886 174.667 176.600 -0.079 0.000 1.013 28 K CA -1.438 54.769 56.287 -0.133 0.000 0.943 28 K CB -0.198 32.228 32.500 -0.124 0.000 0.998 28 K HN 0.382 8.520 8.250 -0.185 0.000 0.468 29 P HA 0.033 4.428 4.420 -0.040 0.000 0.216 29 P C -0.416 176.863 177.300 -0.035 0.000 1.156 29 P CA 1.380 64.459 63.100 -0.035 0.000 0.855 29 P CB 0.351 32.042 31.700 -0.014 0.000 0.786 30 T N 0.000 114.536 114.554 -0.030 0.000 3.816 30 T HA 0.000 4.333 4.350 -0.029 0.000 0.228 30 T CA 0.000 62.084 62.100 -0.026 0.000 1.349 30 T CB 0.000 68.858 68.868 -0.017 0.000 0.612 30 T HN 0.000 8.223 8.240 -0.028 0.000 0.658