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_D 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 0.000 175.780 175.800 -0.033 0.000 0.967 1 F CA 0.000 57.983 58.000 -0.029 0.000 1.383 1 F CB 0.000 38.982 39.000 -0.030 0.000 1.145 2 V N 0.458 120.425 119.914 0.089 0.000 3.083 2 V HA 0.141 4.261 4.120 -0.001 0.000 0.303 2 V C 0.967 177.075 176.094 0.023 0.000 1.151 2 V CA 0.617 62.935 62.300 0.029 0.000 1.275 2 V CB -0.204 31.622 31.823 0.004 0.000 0.950 2 V HN 0.699 nan 8.190 nan 0.000 0.506 3 N N 2.776 121.469 118.700 -0.013 0.000 2.514 3 N HA 0.467 5.206 4.740 -0.001 0.000 0.277 3 N C -0.317 175.143 175.510 -0.083 0.000 1.126 3 N CA -0.492 52.532 53.050 -0.044 0.000 0.978 3 N CB 0.509 38.959 38.487 -0.063 0.000 1.106 3 N HN 0.816 nan 8.380 nan 0.000 0.461 4 Q N -0.496 119.249 119.800 -0.092 0.000 2.587 4 Q HA 0.394 4.733 4.340 -0.001 0.000 0.293 4 Q C -1.222 174.701 176.000 -0.128 0.000 1.083 4 Q CA -0.899 54.841 55.803 -0.105 0.000 0.792 4 Q CB 1.910 30.627 28.738 -0.036 0.000 1.484 4 Q HN 0.729 nan 8.270 nan 0.000 0.446 5 H N 1.270 120.333 119.070 -0.013 0.000 2.690 5 H HA 0.348 4.903 4.556 -0.002 0.000 0.289 5 H C -0.971 174.352 175.328 -0.009 0.000 1.089 5 H CA -0.023 56.021 56.048 -0.008 0.000 1.299 5 H CB 0.112 29.867 29.762 -0.011 0.000 1.405 5 H HN 0.298 nan 8.280 nan 0.000 0.463 6 L N 4.547 125.844 121.223 0.123 0.000 2.294 6 L HA 0.344 4.684 4.340 -0.001 0.000 0.283 6 L C -0.339 176.589 176.870 0.096 0.000 1.015 6 L CA -0.383 54.509 54.840 0.087 0.000 0.831 6 L CB 0.927 43.009 42.059 0.038 0.000 1.217 6 L HN 0.502 nan 8.230 nan 0.000 0.420 7 C N 1.802 121.174 119.300 0.119 0.000 2.779 7 C HA 0.890 5.349 4.460 -0.001 0.000 0.314 7 C C 1.191 176.243 174.990 0.103 0.000 1.231 7 C CA -0.034 59.048 59.018 0.107 0.000 1.652 7 C CB 1.122 28.917 27.740 0.092 0.000 2.198 7 C HN 1.080 nan 8.230 nan 0.000 0.483 8 G N 2.391 111.233 108.800 0.070 0.000 2.611 8 G HA2 -0.325 3.635 3.960 -0.001 0.000 0.301 8 G HA3 -0.325 3.635 3.960 -0.001 0.000 0.301 8 G C 1.218 176.057 174.900 -0.101 0.000 1.233 8 G CA 1.129 46.240 45.100 0.018 0.000 0.993 8 G HN 1.590 nan 8.290 nan 0.000 0.553 9 S N -0.631 114.963 115.700 -0.177 0.000 2.442 9 S HA -0.122 4.348 4.470 -0.001 0.000 0.236 9 S C 1.759 176.165 174.600 -0.322 0.000 1.007 9 S CA 1.963 60.004 58.200 -0.266 0.000 0.965 9 S CB -0.481 62.546 63.200 -0.288 0.000 0.773 9 S HN 0.719 nan 8.310 nan 0.000 0.504 10 H N 1.009 120.041 119.070 -0.064 0.000 2.357 10 H HA 0.069 4.626 4.556 0.000 0.000 0.301 10 H C 2.232 177.504 175.328 -0.093 0.000 1.082 10 H CA 1.491 57.504 56.048 -0.060 0.000 1.342 10 H CB -0.557 29.187 29.762 -0.030 0.000 1.389 10 H HN 0.398 nan 8.280 nan 0.000 0.511 11 L N 1.747 122.953 121.223 -0.027 0.000 2.046 11 L HA -0.121 4.219 4.340 -0.001 0.000 0.208 11 L C 2.480 179.203 176.870 -0.246 0.000 1.077 11 L CA 1.344 56.119 54.840 -0.108 0.000 0.747 11 L CB -0.888 41.120 42.059 -0.084 0.000 0.896 11 L HN 0.148 nan 8.230 nan 0.000 0.432 12 V N -3.557 116.158 119.914 -0.332 0.000 2.809 12 V HA -0.084 4.035 4.120 -0.001 0.000 0.256 12 V C 2.325 178.278 176.094 -0.235 0.000 1.080 12 V CA 1.401 63.478 62.300 -0.370 0.000 1.102 12 V CB -0.860 30.767 31.823 -0.327 0.000 0.705 12 V HN 0.369 nan 8.190 nan 0.000 0.475 13 E N 1.538 121.647 120.200 -0.152 0.000 2.107 13 E HA 0.079 4.428 4.350 -0.001 0.000 0.191 13 E C 2.289 178.855 176.600 -0.056 0.000 0.982 13 E CA 1.685 58.047 56.400 -0.063 0.000 0.809 13 E CB -0.636 29.039 29.700 -0.043 0.000 0.756 13 E HN 0.706 nan 8.360 nan 0.000 0.459 14 A N 0.043 122.794 122.820 -0.116 0.000 1.968 14 A HA -0.042 4.277 4.320 -0.001 0.000 0.217 14 A C 2.128 179.565 177.584 -0.245 0.000 1.169 14 A CA 0.645 52.600 52.037 -0.138 0.000 0.638 14 A CB -0.456 18.475 19.000 -0.116 0.000 0.812 14 A HN 0.217 nan 8.150 nan 0.000 0.446 15 L N -2.027 118.955 121.223 -0.401 0.000 2.083 15 L HA -0.188 4.152 4.340 -0.001 0.000 0.209 15 L C 2.539 179.008 176.870 -0.668 0.000 1.083 15 L CA 1.624 56.037 54.840 -0.712 0.000 0.752 15 L CB -0.484 40.788 42.059 -1.310 0.000 0.899 15 L HN 0.597 nan 8.230 nan 0.000 0.433 16 Y N 0.117 120.099 120.300 -0.531 0.000 2.163 16 Y HA -0.281 4.268 4.550 -0.002 0.000 0.288 16 Y C 2.325 178.159 175.900 -0.109 0.000 1.136 16 Y CA 1.482 59.486 58.100 -0.159 0.000 1.147 16 Y CB -0.173 38.280 38.460 -0.012 0.000 0.987 16 Y HN 0.023 nan 8.280 nan 0.000 0.509 17 L N -0.658 120.486 121.223 -0.132 0.000 2.012 17 L HA -0.188 4.152 4.340 -0.001 0.000 0.210 17 L C 2.323 179.050 176.870 -0.238 0.000 1.073 17 L CA 1.782 56.518 54.840 -0.173 0.000 0.748 17 L CB -1.018 40.983 42.059 -0.096 0.000 0.891 17 L HN 0.153 nan 8.230 nan 0.000 0.431 18 V N -1.450 118.320 119.914 -0.240 0.000 2.307 18 V HA -0.310 3.809 4.120 -0.001 0.000 0.245 18 V C 2.442 178.417 176.094 -0.198 0.000 1.045 18 V CA 1.909 64.070 62.300 -0.232 0.000 1.024 18 V CB -0.295 31.388 31.823 -0.234 0.000 0.651 18 V HN 0.649 nan 8.190 nan 0.000 0.449 19 C N -1.051 118.133 119.300 -0.194 0.000 2.519 19 C HA 0.461 4.921 4.460 -0.001 0.000 0.281 19 C C 1.954 176.876 174.990 -0.113 0.000 1.331 19 C CA 0.144 59.107 59.018 -0.092 0.000 1.725 19 C CB -0.921 26.850 27.740 0.051 0.000 2.079 19 C HN 0.822 nan 8.230 nan 0.000 0.496 20 G N 0.875 109.515 108.800 -0.266 0.000 2.583 20 G HA2 -0.353 3.606 3.960 -0.001 0.000 0.292 20 G HA3 -0.353 3.606 3.960 -0.001 0.000 0.292 20 G C 0.929 175.748 174.900 -0.135 0.000 1.203 20 G CA 1.327 46.202 45.100 -0.376 0.000 0.987 20 G HN 0.619 nan 8.290 nan 0.000 0.554 21 E N 0.037 120.193 120.200 -0.073 0.000 2.338 21 E HA 0.011 4.360 4.350 -0.001 0.000 0.197 21 E C 2.408 179.022 176.600 0.023 0.000 1.007 21 E CA 1.830 58.234 56.400 0.005 0.000 0.849 21 E CB -0.391 29.311 29.700 0.003 0.000 0.774 21 E HN 0.746 nan 8.360 nan 0.000 0.506 22 R N -1.019 119.492 120.500 0.019 0.000 2.193 22 R HA 0.215 4.554 4.340 -0.001 0.000 0.229 22 R C 1.445 177.786 176.300 0.068 0.000 1.110 22 R CA 0.573 56.696 56.100 0.038 0.000 0.988 22 R CB -0.324 29.997 30.300 0.035 0.000 0.871 22 R HN 0.595 nan 8.270 nan 0.000 0.458 23 G N 0.100 108.962 108.800 0.103 0.000 2.829 23 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.628 23 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.628 23 G C -0.435 174.587 174.900 0.204 0.000 1.412 23 G CA -0.217 44.934 45.100 0.085 0.000 0.864 23 G HN 0.330 nan 8.290 nan 0.000 0.544 24 F N -2.528 117.472 119.950 0.082 0.000 2.741 24 F HA 0.771 5.298 4.527 0.000 0.000 0.311 24 F C -0.651 175.240 175.800 0.153 0.000 1.149 24 F CA -1.707 56.339 58.000 0.076 0.000 0.930 24 F CB 0.782 39.773 39.000 -0.015 0.000 1.312 24 F HN 1.281 nan 8.300 nan 0.000 0.450 25 F N 1.245 121.347 119.950 0.254 0.000 2.492 25 F HA 0.752 5.279 4.527 0.000 0.000 0.327 25 F C -1.777 174.256 175.800 0.388 0.000 1.079 25 F CA -1.766 56.340 58.000 0.176 0.000 0.967 25 F CB 1.659 40.715 39.000 0.094 0.000 1.169 25 F HN 0.718 nan 8.300 nan 0.000 0.472 26 Y N 3.248 123.692 120.300 0.240 0.000 2.402 26 Y HA 0.534 5.084 4.550 0.000 0.000 0.325 26 Y C -1.168 174.856 175.900 0.207 0.000 1.009 26 Y CA -0.556 57.630 58.100 0.142 0.000 1.278 26 Y CB 1.284 39.871 38.460 0.212 0.000 1.105 26 Y HN 0.963 nan 8.280 nan 0.000 0.476 27 T N 4.335 118.839 114.554 -0.085 0.000 2.881 27 T HA 0.655 5.004 4.350 -0.001 0.000 0.291 27 T C -2.358 172.226 174.700 -0.193 0.000 0.990 27 T CA -1.383 60.639 62.100 -0.131 0.000 0.976 27 T CB 1.263 70.206 68.868 0.125 0.000 0.970 27 T HN 0.468 nan 8.240 nan 0.000 0.438 28 P HA 0.000 nan 4.420 nan 0.000 0.216 28 P CA 0.000 63.004 63.100 -0.161 0.000 0.800 28 P CB 0.000 31.602 31.700 -0.163 0.000 0.726