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_L 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 0.000 175.782 175.800 -0.031 0.000 0.967 1 F CA 0.000 57.983 58.000 -0.028 0.000 1.383 1 F CB 0.000 38.982 39.000 -0.029 0.000 1.145 2 V N -0.581 119.421 119.914 0.147 0.000 3.166 2 V HA 0.733 4.853 4.120 -0.000 0.000 0.317 2 V C -0.701 175.412 176.094 0.033 0.000 1.136 2 V CA -0.941 61.394 62.300 0.059 0.000 1.035 2 V CB 2.251 34.087 31.823 0.021 0.000 1.110 2 V HN 0.647 nan 8.190 nan 0.000 0.450 3 N N 1.881 120.576 118.700 -0.008 0.000 2.444 3 N HA 0.488 5.228 4.740 -0.000 0.000 0.262 3 N C -0.835 174.628 175.510 -0.077 0.000 0.974 3 N CA -0.346 52.677 53.050 -0.045 0.000 0.933 3 N CB 1.726 40.177 38.487 -0.059 0.000 1.137 3 N HN 0.816 nan 8.380 nan 0.000 0.498 4 Q N 0.371 120.123 119.800 -0.079 0.000 2.445 4 Q HA 0.399 4.738 4.340 -0.000 0.000 0.281 4 Q C -0.743 175.197 176.000 -0.100 0.000 1.101 4 Q CA -0.836 54.918 55.803 -0.083 0.000 0.833 4 Q CB 1.963 30.681 28.738 -0.034 0.000 1.416 4 Q HN 0.448 nan 8.270 nan 0.000 0.451 5 H N 1.159 120.213 119.070 -0.027 0.000 2.782 5 H HA 0.339 4.895 4.556 0.000 0.000 0.285 5 H C -0.998 174.313 175.328 -0.028 0.000 1.093 5 H CA 0.042 56.077 56.048 -0.021 0.000 1.410 5 H CB 0.144 29.894 29.762 -0.020 0.000 1.439 5 H HN 0.329 nan 8.280 nan 0.000 0.469 6 L N 4.643 125.937 121.223 0.118 0.000 2.343 6 L HA 0.370 4.710 4.340 -0.000 0.000 0.278 6 L C -0.469 176.451 176.870 0.084 0.000 0.996 6 L CA -0.420 54.463 54.840 0.071 0.000 0.831 6 L CB 1.301 43.375 42.059 0.025 0.000 1.232 6 L HN 0.523 nan 8.230 nan 0.000 0.413 7 C N 1.565 120.924 119.300 0.098 0.000 2.889 7 C HA 0.879 5.339 4.460 -0.000 0.000 0.307 7 C C 1.231 176.264 174.990 0.073 0.000 1.251 7 C CA -0.099 58.971 59.018 0.088 0.000 1.593 7 C CB 1.100 28.887 27.740 0.079 0.000 2.104 7 C HN 1.092 nan 8.230 nan 0.000 0.476 8 G N 2.417 111.243 108.800 0.043 0.000 2.652 8 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.318 8 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.318 8 G C 1.377 176.208 174.900 -0.115 0.000 1.295 8 G CA 1.626 46.720 45.100 -0.011 0.000 0.999 8 G HN 1.717 nan 8.290 nan 0.000 0.548 9 S N -0.870 114.743 115.700 -0.144 0.000 2.400 9 S HA -0.180 4.290 4.470 -0.000 0.000 0.232 9 S C 1.850 176.316 174.600 -0.223 0.000 1.025 9 S CA 2.144 60.218 58.200 -0.210 0.000 0.993 9 S CB -0.530 62.516 63.200 -0.256 0.000 0.808 9 S HN 0.721 nan 8.310 nan 0.000 0.478 10 H N 0.833 119.863 119.070 -0.066 0.000 2.357 10 H HA 0.085 4.641 4.556 0.000 0.000 0.301 10 H C 2.202 177.475 175.328 -0.091 0.000 1.082 10 H CA 1.525 57.538 56.048 -0.058 0.000 1.342 10 H CB -0.557 29.186 29.762 -0.031 0.000 1.389 10 H HN 0.409 nan 8.280 nan 0.000 0.511 11 L N 1.564 122.784 121.223 -0.005 0.000 2.093 11 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 11 L C 2.510 179.244 176.870 -0.226 0.000 1.085 11 L CA 1.178 55.957 54.840 -0.102 0.000 0.755 11 L CB -0.727 41.268 42.059 -0.106 0.000 0.904 11 L HN 0.142 nan 8.230 nan 0.000 0.435 12 V N -3.470 116.274 119.914 -0.283 0.000 2.626 12 V HA -0.092 4.027 4.120 -0.000 0.000 0.252 12 V C 2.276 178.253 176.094 -0.195 0.000 1.067 12 V CA 1.436 63.560 62.300 -0.293 0.000 1.081 12 V CB -0.875 30.823 31.823 -0.208 0.000 0.686 12 V HN 0.414 nan 8.190 nan 0.000 0.468 13 E N 1.446 121.581 120.200 -0.109 0.000 2.107 13 E HA 0.028 4.377 4.350 -0.000 0.000 0.191 13 E C 2.421 179.003 176.600 -0.030 0.000 0.982 13 E CA 1.565 57.953 56.400 -0.019 0.000 0.809 13 E CB -0.565 29.140 29.700 0.009 0.000 0.756 13 E HN 0.686 nan 8.360 nan 0.000 0.459 14 A N 1.450 124.220 122.820 -0.085 0.000 1.902 14 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 14 A C 2.387 179.843 177.584 -0.213 0.000 1.181 14 A CA 0.969 52.941 52.037 -0.108 0.000 0.623 14 A CB -0.769 18.173 19.000 -0.096 0.000 0.818 14 A HN 0.173 nan 8.150 nan 0.000 0.443 15 L N -2.004 119.007 121.223 -0.353 0.000 2.079 15 L HA -0.228 4.111 4.340 -0.000 0.000 0.210 15 L C 2.598 179.067 176.870 -0.670 0.000 1.081 15 L CA 1.851 56.319 54.840 -0.619 0.000 0.752 15 L CB -0.530 40.910 42.059 -1.031 0.000 0.896 15 L HN 0.632 nan 8.230 nan 0.000 0.433 16 Y N 0.050 119.999 120.300 -0.584 0.000 2.263 16 Y HA -0.237 4.314 4.550 0.001 0.000 0.292 16 Y C 2.265 178.097 175.900 -0.113 0.000 1.130 16 Y CA 1.292 59.248 58.100 -0.240 0.000 1.179 16 Y CB -0.047 38.389 38.460 -0.041 0.000 0.998 16 Y HN 0.030 nan 8.280 nan 0.000 0.532 17 L N -0.851 120.253 121.223 -0.199 0.000 2.056 17 L HA -0.112 4.227 4.340 -0.000 0.000 0.207 17 L C 2.182 178.917 176.870 -0.224 0.000 1.078 17 L CA 1.476 56.196 54.840 -0.200 0.000 0.749 17 L CB -0.716 41.301 42.059 -0.070 0.000 0.901 17 L HN 0.119 nan 8.230 nan 0.000 0.433 18 V N -1.691 118.091 119.914 -0.220 0.000 2.407 18 V HA -0.252 3.867 4.120 -0.000 0.000 0.245 18 V C 2.322 178.307 176.094 -0.181 0.000 1.041 18 V CA 1.718 63.898 62.300 -0.200 0.000 1.040 18 V CB -0.215 31.484 31.823 -0.208 0.000 0.671 18 V HN 0.599 nan 8.190 nan 0.000 0.455 19 C N -0.795 118.390 119.300 -0.191 0.000 2.551 19 C HA 0.501 4.961 4.460 -0.000 0.000 0.277 19 C C 1.875 176.804 174.990 -0.101 0.000 1.349 19 C CA -0.049 58.912 59.018 -0.095 0.000 1.750 19 C CB -0.935 26.817 27.740 0.021 0.000 2.058 19 C HN 0.776 nan 8.230 nan 0.000 0.518 20 G N 1.155 109.800 108.800 -0.259 0.000 2.582 20 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.288 20 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.288 20 G C 0.876 175.724 174.900 -0.086 0.000 1.247 20 G CA 1.155 46.066 45.100 -0.315 0.000 0.972 20 G HN 0.637 nan 8.290 nan 0.000 0.557 21 E N 0.121 120.304 120.200 -0.028 0.000 2.510 21 E HA -0.038 4.312 4.350 -0.000 0.000 0.202 21 E C 2.361 178.994 176.600 0.056 0.000 1.072 21 E CA 1.919 58.347 56.400 0.047 0.000 0.883 21 E CB -0.437 29.284 29.700 0.036 0.000 0.818 21 E HN 0.750 nan 8.360 nan 0.000 0.548 22 R N -1.132 119.398 120.500 0.050 0.000 2.189 22 R HA 0.294 4.634 4.340 -0.000 0.000 0.218 22 R C 1.490 177.851 176.300 0.101 0.000 1.074 22 R CA 0.433 56.571 56.100 0.063 0.000 0.991 22 R CB -0.119 30.212 30.300 0.052 0.000 0.883 22 R HN 0.559 nan 8.270 nan 0.000 0.457 23 G N 0.521 109.414 108.800 0.155 0.000 2.828 23 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.463 23 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.463 23 G C -0.392 174.685 174.900 0.295 0.000 1.394 23 G CA -0.215 44.977 45.100 0.154 0.000 0.862 23 G HN 0.305 nan 8.290 nan 0.000 0.540 24 F N -2.981 117.029 119.950 0.100 0.000 2.877 24 F HA 0.821 5.347 4.527 -0.001 0.000 0.319 24 F C -0.731 175.178 175.800 0.182 0.000 1.174 24 F CA -1.758 56.293 58.000 0.086 0.000 0.903 24 F CB 0.937 39.932 39.000 -0.009 0.000 1.357 24 F HN 1.288 nan 8.300 nan 0.000 0.472 25 F N 0.691 120.821 119.950 0.300 0.000 2.518 25 F HA 0.637 5.164 4.527 -0.001 0.000 0.323 25 F C -1.947 174.064 175.800 0.352 0.000 1.129 25 F CA -1.634 56.478 58.000 0.187 0.000 0.920 25 F CB 1.354 40.412 39.000 0.097 0.000 1.160 25 F HN 0.711 nan 8.300 nan 0.000 0.440 26 Y N 4.269 124.736 120.300 0.278 0.000 2.478 26 Y HA 0.512 5.062 4.550 -0.001 0.000 0.329 26 Y C -0.544 175.486 175.900 0.216 0.000 0.967 26 Y CA -0.582 57.636 58.100 0.197 0.000 1.255 26 Y CB 1.142 39.735 38.460 0.221 0.000 1.103 26 Y HN 0.882 nan 8.280 nan 0.000 0.497 27 T N 4.786 119.305 114.554 -0.059 0.000 2.991 27 T HA 0.545 4.895 4.350 -0.000 0.000 0.347 27 T C -2.243 172.320 174.700 -0.229 0.000 1.122 27 T CA -1.502 60.524 62.100 -0.123 0.000 1.062 27 T CB 0.721 69.660 68.868 0.119 0.000 1.043 27 T HN 0.448 nan 8.240 nan 0.000 0.491 28 P HA 0.000 nan 4.420 nan 0.000 0.216 28 P CA 0.000 62.948 63.100 -0.253 0.000 0.800 28 P CB 0.000 31.534 31.700 -0.276 0.000 0.726