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 3ir0_1_J DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFFYTPKT 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 0.001 0.000 0.967 1 F CA 0.000 58.000 58.000 0.001 0.000 1.383 1 F CB 0.000 39.000 39.000 0.000 0.000 1.145 2 V N -0.770 119.290 119.914 0.243 0.000 2.960 2 V HA 0.642 4.762 4.120 -0.000 0.000 0.315 2 V C -0.578 175.570 176.094 0.092 0.000 1.087 2 V CA -1.012 61.361 62.300 0.121 0.000 0.982 2 V CB 1.917 33.790 31.823 0.083 0.000 1.039 2 V HN 0.667 nan 8.190 nan 0.000 0.437 3 N N 2.515 121.252 118.700 0.063 0.000 2.513 3 N HA 0.254 4.994 4.740 -0.000 0.000 0.268 3 N C -0.563 174.973 175.510 0.043 0.000 1.180 3 N CA -0.170 52.908 53.050 0.047 0.000 0.948 3 N CB 0.998 39.507 38.487 0.037 0.000 1.083 3 N HN 0.701 nan 8.380 nan 0.000 0.455 4 Q N 0.638 120.464 119.800 0.043 0.000 2.306 4 Q HA 0.245 4.585 4.340 -0.000 0.000 0.269 4 Q C -0.574 175.494 176.000 0.113 0.000 1.053 4 Q CA -0.412 55.423 55.803 0.053 0.000 0.879 4 Q CB 1.818 30.567 28.738 0.018 0.000 1.344 4 Q HN 0.591 nan 8.270 nan 0.000 0.464 5 H N 1.230 120.292 119.070 -0.015 0.000 2.638 5 H HA 0.476 5.031 4.556 -0.000 0.000 0.317 5 H C -1.171 174.153 175.328 -0.006 0.000 1.006 5 H CA -0.380 55.663 56.048 -0.008 0.000 1.222 5 H CB 0.240 29.993 29.762 -0.014 0.000 1.419 5 H HN 0.311 nan 8.280 nan 0.000 0.489 6 L N 6.598 127.797 121.223 -0.040 0.000 2.401 6 L HA 0.318 4.658 4.340 -0.000 0.000 0.263 6 L C -0.811 176.042 176.870 -0.029 0.000 1.004 6 L CA -0.564 54.252 54.840 -0.041 0.000 0.881 6 L CB 1.132 43.205 42.059 0.022 0.000 1.219 6 L HN 0.593 nan 8.230 nan 0.000 0.441 7 C N 1.990 121.256 119.300 -0.056 0.000 2.391 7 C HA 0.916 5.376 4.460 -0.000 0.000 0.339 7 C C 1.233 176.263 174.990 0.068 0.000 1.205 7 C CA 0.073 59.094 59.018 0.006 0.000 1.937 7 C CB 0.736 28.445 27.740 -0.051 0.000 2.341 7 C HN 1.080 nan 8.230 nan 0.000 0.516 8 G N 2.656 111.490 108.800 0.056 0.000 2.539 8 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.256 8 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.256 8 G C 1.147 175.995 174.900 -0.086 0.000 1.233 8 G CA 0.779 45.880 45.100 0.002 0.000 0.936 8 G HN 1.528 nan 8.290 nan 0.000 0.571 9 S N -0.667 114.913 115.700 -0.199 0.000 2.402 9 S HA -0.241 4.229 4.470 -0.000 0.000 0.233 9 S C 1.770 176.210 174.600 -0.266 0.000 1.030 9 S CA 2.292 60.331 58.200 -0.270 0.000 1.003 9 S CB -0.674 62.349 63.200 -0.296 0.000 0.813 9 S HN 0.801 nan 8.310 nan 0.000 0.477 10 H N 0.627 119.654 119.070 -0.072 0.000 2.518 10 H HA 0.062 4.618 4.556 -0.000 0.000 0.292 10 H C 2.023 177.309 175.328 -0.069 0.000 1.068 10 H CA 1.303 57.310 56.048 -0.069 0.000 1.275 10 H CB -0.352 29.369 29.762 -0.069 0.000 1.375 10 H HN 0.390 nan 8.280 nan 0.000 0.563 11 L N 0.226 121.467 121.223 0.030 0.000 2.095 11 L HA -0.043 4.296 4.340 -0.000 0.000 0.204 11 L C 2.408 179.233 176.870 -0.075 0.000 1.080 11 L CA 0.873 55.722 54.840 0.016 0.000 0.759 11 L CB -0.605 41.521 42.059 0.111 0.000 0.914 11 L HN -0.087 nan 8.230 nan 0.000 0.439 12 V N 0.151 119.971 119.914 -0.156 0.000 2.392 12 V HA -0.264 3.856 4.120 -0.000 0.000 0.249 12 V C 2.632 178.648 176.094 -0.129 0.000 1.059 12 V CA 1.838 64.023 62.300 -0.192 0.000 1.051 12 V CB -0.559 31.101 31.823 -0.272 0.000 0.658 12 V HN 0.490 nan 8.190 nan 0.000 0.455 13 E N 0.080 120.229 120.200 -0.085 0.000 2.077 13 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 13 E C 2.375 178.951 176.600 -0.040 0.000 0.989 13 E CA 1.450 57.832 56.400 -0.031 0.000 0.800 13 E CB -0.384 29.309 29.700 -0.010 0.000 0.746 13 E HN 0.595 nan 8.360 nan 0.000 0.452 14 A N 1.215 123.988 122.820 -0.079 0.000 1.933 14 A HA -0.149 4.170 4.320 -0.000 0.000 0.218 14 A C 2.333 179.790 177.584 -0.213 0.000 1.175 14 A CA 1.109 53.078 52.037 -0.113 0.000 0.628 14 A CB -0.634 18.312 19.000 -0.090 0.000 0.814 14 A HN 0.147 nan 8.150 nan 0.000 0.444 15 L N -2.557 118.445 121.223 -0.367 0.000 2.109 15 L HA -0.125 4.214 4.340 -0.000 0.000 0.207 15 L C 2.527 178.945 176.870 -0.753 0.000 1.086 15 L CA 1.436 55.868 54.840 -0.679 0.000 0.760 15 L CB -0.585 40.758 42.059 -1.194 0.000 0.910 15 L HN 0.559 nan 8.230 nan 0.000 0.437 16 Y N 0.274 120.191 120.300 -0.638 0.000 2.145 16 Y HA -0.249 4.300 4.550 -0.000 0.000 0.286 16 Y C 2.426 178.266 175.900 -0.100 0.000 1.145 16 Y CA 1.415 59.417 58.100 -0.164 0.000 1.148 16 Y CB 0.008 38.491 38.460 0.038 0.000 0.981 16 Y HN -0.033 nan 8.280 nan 0.000 0.507 17 L N -0.802 120.407 121.223 -0.024 0.000 2.042 17 L HA -0.248 4.092 4.340 -0.000 0.000 0.210 17 L C 2.243 179.011 176.870 -0.170 0.000 1.076 17 L CA 1.800 56.599 54.840 -0.069 0.000 0.749 17 L CB -0.836 41.195 42.059 -0.047 0.000 0.893 17 L HN 0.238 nan 8.230 nan 0.000 0.432 18 V N -1.449 118.345 119.914 -0.199 0.000 2.488 18 V HA -0.235 3.885 4.120 -0.000 0.000 0.246 18 V C 2.270 178.272 176.094 -0.153 0.000 1.046 18 V CA 1.503 63.697 62.300 -0.177 0.000 1.053 18 V CB 0.039 31.756 31.823 -0.178 0.000 0.679 18 V HN 0.534 nan 8.190 nan 0.000 0.458 19 C N -1.276 117.914 119.300 -0.184 0.000 2.563 19 C HA 0.593 5.053 4.460 -0.000 0.000 0.346 19 C C 1.893 176.775 174.990 -0.179 0.000 1.334 19 C CA -0.158 58.796 59.018 -0.107 0.000 1.938 19 C CB -0.491 27.262 27.740 0.022 0.000 2.445 19 C HN 0.727 nan 8.230 nan 0.000 0.541 20 G N 2.535 111.081 108.800 -0.425 0.000 2.596 20 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.295 20 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.295 20 G C 0.582 175.290 174.900 -0.320 0.000 1.240 20 G CA 1.170 45.859 45.100 -0.686 0.000 0.985 20 G HN 0.618 nan 8.290 nan 0.000 0.555 21 E N 0.488 120.586 120.200 -0.171 0.000 2.478 21 E HA 0.075 4.425 4.350 -0.000 0.000 0.198 21 E C 2.181 178.751 176.600 -0.050 0.000 1.046 21 E CA 1.166 57.532 56.400 -0.056 0.000 0.870 21 E CB -0.153 29.538 29.700 -0.016 0.000 0.818 21 E HN 0.593 nan 8.360 nan 0.000 0.527 22 R N 1.015 121.481 120.500 -0.057 0.000 2.159 22 R HA -0.026 4.314 4.340 -0.000 0.000 0.237 22 R C 0.524 176.798 176.300 -0.044 0.000 1.131 22 R CA 1.064 57.144 56.100 -0.034 0.000 0.982 22 R CB -0.475 29.812 30.300 -0.021 0.000 0.868 22 R HN 0.335 nan 8.270 nan 0.000 0.453 23 G N -0.731 108.041 108.800 -0.047 0.000 2.730 23 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.686 23 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.686 23 G C -0.577 174.295 174.900 -0.047 0.000 1.343 23 G CA -0.206 44.820 45.100 -0.125 0.000 0.826 23 G HN 0.380 nan 8.290 nan 0.000 0.582 24 F N -2.161 117.621 119.950 -0.279 0.000 2.713 24 F HA 0.839 5.366 4.527 -0.000 0.000 0.311 24 F C -1.104 174.436 175.800 -0.433 0.000 1.141 24 F CA -2.401 55.450 58.000 -0.248 0.000 0.939 24 F CB 0.863 39.832 39.000 -0.052 0.000 1.325 24 F HN 0.527 nan 8.300 nan 0.000 0.453 25 F N 1.662 121.781 119.950 0.282 0.000 2.443 25 F HA 0.467 4.994 4.527 -0.000 0.000 0.335 25 F C -0.925 175.114 175.800 0.399 0.000 1.104 25 F CA -0.944 57.184 58.000 0.212 0.000 1.013 25 F CB 1.508 40.578 39.000 0.117 0.000 1.136 25 F HN 0.573 nan 8.300 nan 0.000 0.470 26 Y N 2.020 122.531 120.300 0.351 0.000 2.402 26 Y HA 0.442 4.991 4.550 -0.000 0.000 0.332 26 Y C -0.513 175.500 175.900 0.187 0.000 0.960 26 Y CA -0.845 57.424 58.100 0.281 0.000 1.228 26 Y CB 1.042 39.663 38.460 0.268 0.000 1.120 26 Y HN 0.559 nan 8.280 nan 0.000 0.491 27 T N 8.189 122.637 114.554 -0.176 0.000 3.250 27 T HA 0.333 4.683 4.350 -0.000 0.000 0.391 27 T C -2.272 172.258 174.700 -0.284 0.000 1.502 27 T CA -1.009 60.990 62.100 -0.168 0.000 1.320 27 T CB 0.072 68.920 68.868 -0.034 0.000 1.102 27 T HN 0.473 nan 8.240 nan 0.000 0.610 28 P HA 0.330 nan 4.420 nan 0.000 0.272 28 P C 0.136 177.360 177.300 -0.128 0.000 1.240 28 P CA -0.662 62.277 63.100 -0.269 0.000 0.791 28 P CB 0.812 32.361 31.700 -0.252 0.000 0.978 29 K N 0.062 120.412 120.400 -0.082 0.000 2.202 29 K HA 0.392 4.712 4.320 -0.000 0.000 0.264 29 K C 0.391 176.969 176.600 -0.035 0.000 1.010 29 K CA -0.213 56.045 56.287 -0.048 0.000 0.940 29 K CB 0.459 32.940 32.500 -0.031 0.000 0.983 29 K HN 0.606 nan 8.250 nan 0.000 0.475 30 T N 0.000 114.539 114.554 -0.025 0.000 3.816 30 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 30 T CA 0.000 62.090 62.100 -0.017 0.000 1.349 30 T CB 0.000 68.858 68.868 -0.016 0.000 0.612 30 T HN 0.000 nan 8.240 nan 0.000 0.658