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 1os3_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 0.000 175.783 175.800 -0.028 0.000 0.967 1 F CA 0.000 57.985 58.000 -0.025 0.000 1.383 1 F CB 0.000 38.984 39.000 -0.026 0.000 1.145 2 V N -1.046 118.909 119.914 0.069 0.000 3.393 2 V HA 0.015 4.120 4.120 -0.026 0.000 0.296 2 V C 0.585 176.697 176.094 0.030 0.000 1.204 2 V CA -0.115 62.202 62.300 0.029 0.000 1.323 2 V CB 0.394 32.216 31.823 -0.001 0.000 1.017 2 V HN 0.537 nan 8.190 nan 0.000 0.511 3 N N 2.001 120.699 118.700 -0.003 0.000 2.518 3 N HA 0.524 5.248 4.740 -0.026 0.000 0.283 3 N C -0.554 174.923 175.510 -0.054 0.000 1.119 3 N CA -0.570 52.461 53.050 -0.031 0.000 0.983 3 N CB 0.907 39.363 38.487 -0.052 0.000 1.139 3 N HN 0.794 nan 8.380 nan 0.000 0.465 4 Q N 0.204 119.961 119.800 -0.071 0.000 2.511 4 Q HA 0.291 4.615 4.340 -0.026 0.000 0.289 4 Q C -1.392 174.547 176.000 -0.100 0.000 1.021 4 Q CA -0.811 54.951 55.803 -0.069 0.000 0.785 4 Q CB 2.035 30.764 28.738 -0.015 0.000 1.472 4 Q HN 0.531 nan 8.270 nan 0.000 0.411 5 H N 1.481 120.543 119.070 -0.013 0.000 2.761 5 H HA 0.337 4.876 4.556 -0.028 0.000 0.284 5 H C -0.947 174.374 175.328 -0.011 0.000 1.105 5 H CA 0.145 56.187 56.048 -0.009 0.000 1.352 5 H CB 0.138 29.892 29.762 -0.013 0.000 1.423 5 H HN 0.298 nan 8.280 nan 0.000 0.464 6 L N 4.527 125.819 121.223 0.114 0.000 2.319 6 L HA 0.349 4.674 4.340 -0.026 0.000 0.281 6 L C -0.372 176.562 176.870 0.107 0.000 1.005 6 L CA -0.433 54.458 54.840 0.086 0.000 0.828 6 L CB 1.211 43.296 42.059 0.044 0.000 1.227 6 L HN 0.522 nan 8.230 nan 0.000 0.415 7 C N 1.818 121.193 119.300 0.125 0.000 2.889 7 C HA 0.871 5.315 4.460 -0.026 0.000 0.307 7 C C 1.187 176.244 174.990 0.111 0.000 1.251 7 C CA -0.053 59.039 59.018 0.122 0.000 1.593 7 C CB 1.109 28.914 27.740 0.107 0.000 2.104 7 C HN 1.089 nan 8.230 nan 0.000 0.476 8 G N 2.445 111.294 108.800 0.082 0.000 2.634 8 G HA2 -0.346 3.598 3.960 -0.026 0.000 0.309 8 G HA3 -0.346 3.598 3.960 -0.026 0.000 0.309 8 G C 1.314 176.130 174.900 -0.139 0.000 1.265 8 G CA 1.393 46.497 45.100 0.006 0.000 0.998 8 G HN 1.667 nan 8.290 nan 0.000 0.551 9 S N -0.776 114.810 115.700 -0.190 0.000 2.419 9 S HA -0.128 4.326 4.470 -0.026 0.000 0.233 9 S C 1.804 176.234 174.600 -0.284 0.000 1.016 9 S CA 1.986 60.023 58.200 -0.271 0.000 0.974 9 S CB -0.484 62.541 63.200 -0.291 0.000 0.786 9 S HN 0.720 nan 8.310 nan 0.000 0.492 10 H N 0.721 119.746 119.070 -0.074 0.000 2.389 10 H HA 0.096 4.638 4.556 -0.022 0.000 0.299 10 H C 2.156 177.433 175.328 -0.085 0.000 1.081 10 H CA 1.440 57.452 56.048 -0.059 0.000 1.345 10 H CB -0.416 29.329 29.762 -0.028 0.000 1.393 10 H HN 0.398 nan 8.280 nan 0.000 0.520 11 L N 1.546 122.766 121.223 -0.005 0.000 2.056 11 L HA -0.115 4.209 4.340 -0.026 0.000 0.207 11 L C 2.592 179.338 176.870 -0.207 0.000 1.078 11 L CA 1.193 55.990 54.840 -0.072 0.000 0.749 11 L CB -0.816 41.227 42.059 -0.027 0.000 0.901 11 L HN 0.130 nan 8.230 nan 0.000 0.433 12 V N -2.431 117.297 119.914 -0.309 0.000 2.407 12 V HA -0.229 3.876 4.120 -0.026 0.000 0.248 12 V C 2.417 178.377 176.094 -0.223 0.000 1.055 12 V CA 1.876 63.971 62.300 -0.342 0.000 1.049 12 V CB -1.132 30.513 31.823 -0.297 0.000 0.662 12 V HN 0.554 nan 8.190 nan 0.000 0.455 13 E N 1.315 121.437 120.200 -0.129 0.000 2.077 13 E HA -0.082 4.252 4.350 -0.026 0.000 0.193 13 E C 2.162 178.744 176.600 -0.030 0.000 0.989 13 E CA 1.708 58.088 56.400 -0.034 0.000 0.800 13 E CB -0.611 29.078 29.700 -0.019 0.000 0.746 13 E HN 0.706 nan 8.360 nan 0.000 0.452 14 A N 0.359 123.126 122.820 -0.087 0.000 1.902 14 A HA -0.129 4.176 4.320 -0.026 0.000 0.217 14 A C 2.233 179.689 177.584 -0.213 0.000 1.181 14 A CA 1.267 53.240 52.037 -0.105 0.000 0.623 14 A CB -0.716 18.232 19.000 -0.087 0.000 0.818 14 A HN 0.332 nan 8.150 nan 0.000 0.443 15 L N -2.084 118.912 121.223 -0.378 0.000 2.083 15 L HA -0.209 4.116 4.340 -0.026 0.000 0.209 15 L C 2.584 179.075 176.870 -0.632 0.000 1.083 15 L CA 1.789 56.233 54.840 -0.660 0.000 0.752 15 L CB -0.577 40.750 42.059 -1.219 0.000 0.899 15 L HN 0.610 nan 8.230 nan 0.000 0.433 16 Y N 0.243 120.217 120.300 -0.543 0.000 2.181 16 Y HA -0.288 4.254 4.550 -0.014 0.000 0.288 16 Y C 2.329 178.186 175.900 -0.071 0.000 1.146 16 Y CA 1.554 59.583 58.100 -0.118 0.000 1.164 16 Y CB -0.162 38.318 38.460 0.032 0.000 0.982 16 Y HN 0.030 nan 8.280 nan 0.000 0.515 17 L N -0.699 120.437 121.223 -0.144 0.000 2.017 17 L HA -0.168 4.156 4.340 -0.026 0.000 0.208 17 L C 2.271 179.006 176.870 -0.224 0.000 1.073 17 L CA 1.761 56.501 54.840 -0.167 0.000 0.745 17 L CB -0.838 41.186 42.059 -0.058 0.000 0.894 17 L HN 0.148 nan 8.230 nan 0.000 0.432 18 V N -1.607 118.176 119.914 -0.219 0.000 2.379 18 V HA -0.281 3.824 4.120 -0.026 0.000 0.245 18 V C 2.378 178.360 176.094 -0.187 0.000 1.044 18 V CA 1.800 63.972 62.300 -0.213 0.000 1.036 18 V CB -0.460 31.234 31.823 -0.215 0.000 0.664 18 V HN 0.619 nan 8.190 nan 0.000 0.453 19 C N -0.797 118.394 119.300 -0.182 0.000 2.527 19 C HA 0.480 4.924 4.460 -0.026 0.000 0.280 19 C C 1.984 176.916 174.990 -0.097 0.000 1.353 19 C CA -0.054 58.915 59.018 -0.082 0.000 1.749 19 C CB -0.950 26.824 27.740 0.057 0.000 2.088 19 C HN 0.780 nan 8.230 nan 0.000 0.508 20 G N 0.948 109.594 108.800 -0.257 0.000 2.614 20 G HA2 -0.417 3.528 3.960 -0.026 0.000 0.303 20 G HA3 -0.417 3.528 3.960 -0.026 0.000 0.303 20 G C 0.789 175.624 174.900 -0.110 0.000 1.270 20 G CA 0.748 45.648 45.100 -0.333 0.000 0.988 20 G HN 0.482 nan 8.290 nan 0.000 0.551 21 E N 0.521 120.685 120.200 -0.060 0.000 2.401 21 E HA -0.087 4.248 4.350 -0.026 0.000 0.199 21 E C 2.620 179.232 176.600 0.021 0.000 1.023 21 E CA 1.016 57.421 56.400 0.007 0.000 0.859 21 E CB -0.101 29.603 29.700 0.006 0.000 0.780 21 E HN 0.526 nan 8.360 nan 0.000 0.523 22 R N -0.232 120.279 120.500 0.018 0.000 2.148 22 R HA 0.040 4.365 4.340 -0.026 0.000 0.227 22 R C 1.130 177.471 176.300 0.068 0.000 1.103 22 R CA 0.483 56.605 56.100 0.038 0.000 0.983 22 R CB -0.117 30.204 30.300 0.035 0.000 0.874 22 R HN 0.213 nan 8.270 nan 0.000 0.451 23 G N 0.571 109.429 108.800 0.098 0.000 2.795 23 G HA2 -0.177 3.768 3.960 -0.026 0.000 0.664 23 G HA3 -0.177 3.768 3.960 -0.026 0.000 0.664 23 G C -0.475 174.559 174.900 0.223 0.000 1.381 23 G CA -0.264 44.890 45.100 0.090 0.000 0.853 23 G HN 0.327 nan 8.290 nan 0.000 0.545 24 F N -2.484 117.527 119.950 0.103 0.000 2.773 24 F HA 0.798 5.306 4.527 -0.031 0.000 0.314 24 F C -0.848 175.069 175.800 0.195 0.000 1.160 24 F CA -1.902 56.159 58.000 0.102 0.000 0.920 24 F CB 0.786 39.779 39.000 -0.012 0.000 1.323 24 F HN 1.276 nan 8.300 nan 0.000 0.457 25 F N 0.931 121.079 119.950 0.330 0.000 2.507 25 F HA 0.703 5.218 4.527 -0.021 0.000 0.325 25 F C -1.796 174.251 175.800 0.411 0.000 1.116 25 F CA -1.707 56.425 58.000 0.221 0.000 0.930 25 F CB 1.288 40.352 39.000 0.106 0.000 1.146 25 F HN 0.674 nan 8.300 nan 0.000 0.447 26 Y N 3.533 124.005 120.300 0.288 0.000 2.478 26 Y HA 0.563 5.109 4.550 -0.007 0.000 0.329 26 Y C -0.626 175.388 175.900 0.190 0.000 0.967 26 Y CA -1.204 57.016 58.100 0.199 0.000 1.255 26 Y CB 1.174 39.786 38.460 0.252 0.000 1.103 26 Y HN 0.839 nan 8.280 nan 0.000 0.497 27 T N 5.131 119.565 114.554 -0.200 0.000 3.009 27 T HA 0.573 4.907 4.350 -0.026 0.000 0.346 27 T C -2.082 172.456 174.700 -0.270 0.000 1.092 27 T CA -1.411 60.587 62.100 -0.169 0.000 1.080 27 T CB 0.467 69.405 68.868 0.116 0.000 1.037 27 T HN 0.414 nan 8.240 nan 0.000 0.487 28 P HA 0.000 nan 4.420 nan 0.000 0.216 28 P CA 0.000 62.943 63.100 -0.261 0.000 0.800 28 P CB 0.000 31.557 31.700 -0.238 0.000 0.726