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_H 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 0.000 175.787 175.800 -0.022 0.000 0.967 1 F CA 0.000 57.988 58.000 -0.020 0.000 1.383 1 F CB 0.000 38.986 39.000 -0.023 0.000 1.145 2 V N -0.887 119.162 119.914 0.226 0.000 3.182 2 V HA 0.765 5.610 4.120 1.208 0.000 0.308 2 V C -1.704 174.422 176.094 0.054 0.000 1.240 2 V CA -0.919 61.436 62.300 0.092 0.000 1.063 2 V CB 2.153 34.011 31.823 0.058 0.000 1.076 2 V HN 0.654 nan 8.190 nan 0.000 0.446 3 N N 1.423 120.128 118.700 0.008 0.000 2.314 3 N HA 0.644 6.108 4.740 1.208 0.000 0.294 3 N C -1.135 174.337 175.510 -0.063 0.000 1.029 3 N CA -0.457 52.575 53.050 -0.029 0.000 0.845 3 N CB 2.371 40.833 38.487 -0.043 0.000 1.321 3 N HN 0.871 nan 8.380 nan 0.000 0.481 4 Q N 0.076 119.830 119.800 -0.078 0.000 2.605 4 Q HA 0.411 5.476 4.340 1.208 0.000 0.296 4 Q C -0.963 174.966 176.000 -0.118 0.000 1.056 4 Q CA -0.819 54.934 55.803 -0.084 0.000 0.778 4 Q CB 2.108 30.827 28.738 -0.030 0.000 1.497 4 Q HN 0.456 nan 8.270 nan 0.000 0.443 5 H N 0.924 119.982 119.070 -0.020 0.000 2.668 5 H HA 0.349 5.629 4.556 1.207 0.000 0.303 5 H C -0.910 174.405 175.328 -0.022 0.000 1.074 5 H CA 0.169 56.207 56.048 -0.016 0.000 1.406 5 H CB 0.449 30.200 29.762 -0.019 0.000 1.442 5 H HN 0.311 nan 8.280 nan 0.000 0.482 6 L N 4.628 125.915 121.223 0.106 0.000 2.372 6 L HA 0.314 5.379 4.340 1.208 0.000 0.273 6 L C -0.564 176.365 176.870 0.098 0.000 0.989 6 L CA -0.404 54.481 54.840 0.074 0.000 0.841 6 L CB 1.115 43.197 42.059 0.038 0.000 1.225 6 L HN 0.547 nan 8.230 nan 0.000 0.414 7 C N 1.597 120.964 119.300 0.112 0.000 2.779 7 C HA 0.906 6.091 4.460 1.208 0.000 0.314 7 C C 1.175 176.252 174.990 0.144 0.000 1.231 7 C CA -0.074 59.016 59.018 0.121 0.000 1.652 7 C CB 1.106 28.903 27.740 0.095 0.000 2.198 7 C HN 1.076 nan 8.230 nan 0.000 0.483 8 G N 2.196 111.062 108.800 0.110 0.000 2.596 8 G HA2 -0.323 4.362 3.960 1.208 0.000 0.295 8 G HA3 -0.323 4.362 3.960 1.208 0.000 0.295 8 G C 1.246 176.112 174.900 -0.057 0.000 1.240 8 G CA 1.253 46.386 45.100 0.055 0.000 0.985 8 G HN 1.743 nan 8.290 nan 0.000 0.555 9 S N -0.702 114.919 115.700 -0.131 0.000 2.442 9 S HA -0.153 5.042 4.470 1.208 0.000 0.236 9 S C 1.785 176.217 174.600 -0.280 0.000 1.007 9 S CA 2.054 60.111 58.200 -0.239 0.000 0.965 9 S CB -0.524 62.508 63.200 -0.280 0.000 0.773 9 S HN 0.733 nan 8.310 nan 0.000 0.504 10 H N 0.699 119.731 119.070 -0.064 0.000 2.357 10 H HA 0.068 5.347 4.556 1.206 0.000 0.301 10 H C 2.204 177.484 175.328 -0.079 0.000 1.082 10 H CA 1.515 57.529 56.048 -0.057 0.000 1.342 10 H CB -0.471 29.273 29.762 -0.030 0.000 1.389 10 H HN 0.415 nan 8.280 nan 0.000 0.511 11 L N 1.780 123.015 121.223 0.019 0.000 2.093 11 L HA -0.120 4.945 4.340 1.208 0.000 0.208 11 L C 2.490 179.262 176.870 -0.164 0.000 1.085 11 L CA 1.184 55.998 54.840 -0.044 0.000 0.755 11 L CB -0.872 41.194 42.059 0.011 0.000 0.904 11 L HN 0.120 nan 8.230 nan 0.000 0.435 12 V N -3.152 116.611 119.914 -0.253 0.000 2.515 12 V HA -0.128 4.717 4.120 1.208 0.000 0.250 12 V C 2.386 178.363 176.094 -0.196 0.000 1.058 12 V CA 1.469 63.593 62.300 -0.294 0.000 1.064 12 V CB -1.040 30.605 31.823 -0.297 0.000 0.675 12 V HN 0.402 nan 8.190 nan 0.000 0.461 13 E N 1.542 121.664 120.200 -0.130 0.000 2.072 13 E HA -0.089 4.985 4.350 1.208 0.000 0.191 13 E C 2.443 179.008 176.600 -0.059 0.000 0.985 13 E CA 1.730 58.095 56.400 -0.058 0.000 0.801 13 E CB -0.682 28.990 29.700 -0.048 0.000 0.750 13 E HN 0.680 nan 8.360 nan 0.000 0.452 14 A N 1.284 124.044 122.820 -0.100 0.000 1.933 14 A HA -0.124 4.921 4.320 1.208 0.000 0.218 14 A C 2.403 179.855 177.584 -0.220 0.000 1.175 14 A CA 1.004 52.966 52.037 -0.125 0.000 0.628 14 A CB -0.704 18.232 19.000 -0.106 0.000 0.814 14 A HN 0.171 nan 8.150 nan 0.000 0.444 15 L N -2.170 118.841 121.223 -0.353 0.000 2.046 15 L HA -0.204 4.861 4.340 1.208 0.000 0.208 15 L C 2.588 179.040 176.870 -0.696 0.000 1.077 15 L CA 1.771 56.220 54.840 -0.653 0.000 0.747 15 L CB -0.563 40.841 42.059 -1.092 0.000 0.896 15 L HN 0.601 nan 8.230 nan 0.000 0.432 16 Y N 0.210 120.165 120.300 -0.575 0.000 2.274 16 Y HA -0.266 5.007 4.550 1.204 0.000 0.290 16 Y C 2.258 178.094 175.900 -0.108 0.000 1.145 16 Y CA 1.392 59.386 58.100 -0.177 0.000 1.203 16 Y CB -0.024 38.439 38.460 0.004 0.000 0.984 16 Y HN 0.059 nan 8.280 nan 0.000 0.533 17 L N -0.874 120.258 121.223 -0.151 0.000 2.044 17 L HA -0.101 4.964 4.340 1.208 0.000 0.205 17 L C 2.218 178.958 176.870 -0.216 0.000 1.075 17 L CA 1.624 56.355 54.840 -0.181 0.000 0.747 17 L CB -0.940 41.056 42.059 -0.105 0.000 0.903 17 L HN 0.086 nan 8.230 nan 0.000 0.435 18 V N -1.186 118.601 119.914 -0.212 0.000 2.307 18 V HA -0.298 4.547 4.120 1.208 0.000 0.245 18 V C 2.441 178.441 176.094 -0.156 0.000 1.045 18 V CA 1.919 64.109 62.300 -0.182 0.000 1.024 18 V CB -0.748 30.968 31.823 -0.178 0.000 0.651 18 V HN 0.626 nan 8.190 nan 0.000 0.449 19 C N -0.646 118.554 119.300 -0.167 0.000 2.504 19 C HA 0.471 5.655 4.460 1.208 0.000 0.279 19 C C 2.131 177.063 174.990 -0.097 0.000 1.358 19 C CA -0.100 58.872 59.018 -0.078 0.000 1.747 19 C CB -0.921 26.838 27.740 0.032 0.000 2.037 19 C HN 0.792 nan 8.230 nan 0.000 0.503 20 G N 2.421 111.071 108.800 -0.250 0.000 2.660 20 G HA2 -0.421 4.264 3.960 1.208 0.000 0.321 20 G HA3 -0.421 4.264 3.960 1.208 0.000 0.321 20 G C 0.845 175.637 174.900 -0.179 0.000 1.246 20 G CA 1.048 45.908 45.100 -0.400 0.000 1.000 20 G HN 0.661 nan 8.290 nan 0.000 0.550 21 E N 0.735 120.874 120.200 -0.101 0.000 2.338 21 E HA 0.015 5.090 4.350 1.208 0.000 0.197 21 E C 2.330 178.944 176.600 0.023 0.000 1.007 21 E CA 1.113 57.507 56.400 -0.010 0.000 0.849 21 E CB -0.145 29.549 29.700 -0.009 0.000 0.774 21 E HN 0.602 nan 8.360 nan 0.000 0.506 22 R N 0.931 121.447 120.500 0.025 0.000 2.189 22 R HA 0.088 5.153 4.340 1.208 0.000 0.218 22 R C 0.951 177.302 176.300 0.085 0.000 1.074 22 R CA 0.608 56.738 56.100 0.050 0.000 0.991 22 R CB -0.199 30.129 30.300 0.047 0.000 0.883 22 R HN 0.290 nan 8.270 nan 0.000 0.457 23 G N 0.225 109.102 108.800 0.128 0.000 2.796 23 G HA2 -0.167 4.518 3.960 1.208 0.000 0.571 23 G HA3 -0.167 4.518 3.960 1.208 0.000 0.571 23 G C -0.457 174.602 174.900 0.266 0.000 1.370 23 G CA -0.293 44.879 45.100 0.120 0.000 0.856 23 G HN 0.305 nan 8.290 nan 0.000 0.538 24 F N -2.818 117.185 119.950 0.089 0.000 2.858 24 F HA 0.777 6.011 4.527 1.179 0.000 0.319 24 F C -0.746 175.152 175.800 0.162 0.000 1.166 24 F CA -1.701 56.344 58.000 0.076 0.000 0.899 24 F CB 0.782 39.776 39.000 -0.009 0.000 1.332 24 F HN 1.319 nan 8.300 nan 0.000 0.461 25 F N 1.019 121.151 119.950 0.303 0.000 2.495 25 F HA 0.716 5.266 4.527 0.038 0.000 0.327 25 F C -1.840 174.182 175.800 0.371 0.000 1.103 25 F CA -1.759 56.356 58.000 0.192 0.000 0.949 25 F CB 1.466 40.527 39.000 0.102 0.000 1.142 25 F HN 0.702 nan 8.300 nan 0.000 0.457 26 Y N 3.054 123.540 120.300 0.311 0.000 2.388 26 Y HA 0.619 5.893 4.550 1.207 0.000 0.328 26 Y C -1.260 174.790 175.900 0.251 0.000 0.963 26 Y CA -0.408 57.827 58.100 0.225 0.000 1.240 26 Y CB 1.415 40.022 38.460 0.245 0.000 1.118 26 Y HN 0.832 nan 8.280 nan 0.000 0.484 27 T N 7.017 121.470 114.554 -0.169 0.000 3.050 27 T HA 0.364 5.439 4.350 1.208 0.000 0.310 27 T C -2.236 172.323 174.700 -0.235 0.000 0.978 27 T CA -0.958 61.050 62.100 -0.154 0.000 1.013 27 T CB 1.177 70.119 68.868 0.123 0.000 1.000 27 T HN 0.487 nan 8.240 nan 0.000 0.447 28 P HA 0.000 nan 4.420 nan 0.000 0.216 28 P CA 0.000 62.986 63.100 -0.190 0.000 0.800 28 P CB 0.000 31.599 31.700 -0.168 0.000 0.726