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 3i40_1_B DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFFYTPKA 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 0.000 175.779 175.800 -0.036 0.000 0.967 1 F CA 0.000 57.980 58.000 -0.034 0.000 1.383 1 F CB 0.000 38.976 39.000 -0.040 0.000 1.145 2 V N -1.298 118.274 119.914 -0.570 0.000 3.590 2 V HA 0.337 4.458 4.120 0.002 0.000 0.265 2 V C 0.238 176.201 176.094 -0.218 0.000 1.239 2 V CA 0.826 62.869 62.300 -0.429 0.000 1.117 2 V CB -0.711 30.762 31.823 -0.583 0.000 0.818 2 V HN 0.335 nan 8.190 nan 0.000 0.451 3 N N 2.921 121.517 118.700 -0.173 0.000 3.322 3 N HA 0.431 5.172 4.740 0.002 0.000 0.290 3 N C -0.141 175.316 175.510 -0.088 0.000 1.297 3 N CA -0.258 52.718 53.050 -0.123 0.000 1.167 3 N CB 0.187 38.609 38.487 -0.108 0.000 1.434 3 N HN 0.881 nan 8.380 nan 0.000 0.526 4 Q N -1.383 118.363 119.800 -0.090 0.000 2.782 4 Q HA 0.263 4.604 4.340 0.002 0.000 0.308 4 Q C -1.346 174.600 176.000 -0.091 0.000 0.883 4 Q CA -0.955 54.810 55.803 -0.064 0.000 0.755 4 Q CB 1.056 29.813 28.738 0.031 0.000 1.454 4 Q HN 0.219 nan 8.270 nan 0.000 0.452 5 H N 0.744 119.830 119.070 0.027 0.000 2.899 5 H HA 0.328 4.885 4.556 0.002 0.000 0.303 5 H C -0.686 174.678 175.328 0.060 0.000 1.042 5 H CA 0.404 56.471 56.048 0.033 0.000 1.479 5 H CB 0.427 30.207 29.762 0.029 0.000 1.493 5 H HN 0.291 nan 8.280 nan 0.000 0.534 6 L N 4.598 125.906 121.223 0.142 0.000 2.342 6 L HA 0.318 4.659 4.340 0.002 0.000 0.276 6 L C -0.518 176.416 176.870 0.107 0.000 0.997 6 L CA -0.448 54.477 54.840 0.140 0.000 0.838 6 L CB 1.357 43.475 42.059 0.097 0.000 1.224 6 L HN 0.555 nan 8.230 nan 0.000 0.416 7 C N 1.956 121.294 119.300 0.063 0.000 2.634 7 C HA 0.881 5.342 4.460 0.002 0.000 0.313 7 C C 1.219 176.181 174.990 -0.047 0.000 1.198 7 C CA 0.038 59.063 59.018 0.013 0.000 1.605 7 C CB 1.023 28.747 27.740 -0.026 0.000 2.196 7 C HN 1.104 nan 8.230 nan 0.000 0.486 8 G N 2.711 111.519 108.800 0.014 0.000 2.622 8 G HA2 -0.347 3.615 3.960 0.002 0.000 0.307 8 G HA3 -0.347 3.615 3.960 0.002 0.000 0.307 8 G C 1.335 176.202 174.900 -0.056 0.000 1.226 8 G CA 1.311 46.405 45.100 -0.011 0.000 0.997 8 G HN 1.611 nan 8.290 nan 0.000 0.551 9 S N -0.565 115.121 115.700 -0.024 0.000 2.419 9 S HA -0.112 4.359 4.470 0.002 0.000 0.233 9 S C 1.746 176.416 174.600 0.117 0.000 1.016 9 S CA 2.004 60.218 58.200 0.023 0.000 0.974 9 S CB -0.686 62.557 63.200 0.072 0.000 0.786 9 S HN 0.800 nan 8.310 nan 0.000 0.492 10 H N 0.234 119.282 119.070 -0.037 0.000 2.353 10 H HA 0.020 4.578 4.556 0.002 0.000 0.300 10 H C 2.183 177.495 175.328 -0.027 0.000 1.090 10 H CA 1.216 57.256 56.048 -0.014 0.000 1.327 10 H CB -0.128 29.643 29.762 0.015 0.000 1.383 10 H HN 0.310 nan 8.280 nan 0.000 0.508 11 L N 0.767 122.037 121.223 0.080 0.000 2.044 11 L HA -0.105 4.237 4.340 0.002 0.000 0.205 11 L C 2.292 179.075 176.870 -0.145 0.000 1.075 11 L CA 1.117 55.951 54.840 -0.009 0.000 0.747 11 L CB -0.550 41.525 42.059 0.026 0.000 0.903 11 L HN 0.007 nan 8.230 nan 0.000 0.435 12 V N 0.049 119.814 119.914 -0.249 0.000 2.407 12 V HA -0.288 3.834 4.120 0.002 0.000 0.248 12 V C 2.600 178.588 176.094 -0.177 0.000 1.055 12 V CA 1.873 63.981 62.300 -0.320 0.000 1.049 12 V CB -0.605 31.025 31.823 -0.321 0.000 0.662 12 V HN 0.639 nan 8.190 nan 0.000 0.455 13 E N 0.484 120.644 120.200 -0.066 0.000 2.077 13 E HA -0.219 4.133 4.350 0.002 0.000 0.193 13 E C 2.211 178.841 176.600 0.050 0.000 0.989 13 E CA 1.416 57.826 56.400 0.016 0.000 0.800 13 E CB -0.248 29.452 29.700 0.001 0.000 0.746 13 E HN 0.546 nan 8.360 nan 0.000 0.452 14 A N 1.238 124.079 122.820 0.035 0.000 1.877 14 A HA -0.147 4.175 4.320 0.002 0.000 0.216 14 A C 2.252 179.823 177.584 -0.021 0.000 1.186 14 A CA 1.267 53.383 52.037 0.132 0.000 0.620 14 A CB -0.755 18.313 19.000 0.114 0.000 0.822 14 A HN 0.342 nan 8.150 nan 0.000 0.443 15 L N -1.949 119.109 121.223 -0.276 0.000 2.042 15 L HA -0.236 4.105 4.340 0.002 0.000 0.210 15 L C 2.616 179.166 176.870 -0.533 0.000 1.076 15 L CA 2.006 56.485 54.840 -0.601 0.000 0.749 15 L CB -0.660 40.648 42.059 -1.252 0.000 0.893 15 L HN 0.635 nan 8.230 nan 0.000 0.432 16 Y N 0.519 120.524 120.300 -0.492 0.000 2.128 16 Y HA -0.258 4.300 4.550 0.015 0.000 0.284 16 Y C 2.281 178.195 175.900 0.022 0.000 1.154 16 Y CA 1.568 59.663 58.100 -0.009 0.000 1.149 16 Y CB -0.285 38.230 38.460 0.092 0.000 0.976 16 Y HN -0.000 nan 8.280 nan 0.000 0.505 17 L N -1.191 119.953 121.223 -0.132 0.000 2.056 17 L HA -0.194 4.148 4.340 0.002 0.000 0.207 17 L C 2.367 179.198 176.870 -0.066 0.000 1.078 17 L CA 1.119 55.842 54.840 -0.196 0.000 0.749 17 L CB -0.683 41.309 42.059 -0.111 0.000 0.901 17 L HN 0.134 nan 8.230 nan 0.000 0.433 18 V N -1.201 118.729 119.914 0.026 0.000 2.379 18 V HA -0.258 3.864 4.120 0.002 0.000 0.245 18 V C 2.321 178.402 176.094 -0.021 0.000 1.044 18 V CA 1.609 63.922 62.300 0.022 0.000 1.036 18 V CB -0.181 31.630 31.823 -0.019 0.000 0.664 18 V HN 0.549 nan 8.190 nan 0.000 0.453 19 C N -0.394 118.891 119.300 -0.025 0.000 2.514 19 C HA 0.432 4.893 4.460 0.002 0.000 0.271 19 C C 1.948 176.954 174.990 0.026 0.000 1.399 19 C CA -0.048 58.992 59.018 0.037 0.000 1.765 19 C CB -1.307 26.524 27.740 0.151 0.000 1.893 19 C HN 0.801 nan 8.230 nan 0.000 0.531 20 G N 2.102 110.867 108.800 -0.058 0.000 2.614 20 G HA2 -0.377 3.585 3.960 0.002 0.000 0.303 20 G HA3 -0.377 3.585 3.960 0.002 0.000 0.303 20 G C 0.800 175.697 174.900 -0.006 0.000 1.270 20 G CA 0.758 45.805 45.100 -0.089 0.000 0.988 20 G HN 0.658 nan 8.290 nan 0.000 0.551 21 E N 0.696 120.899 120.200 0.006 0.000 2.511 21 E HA 0.086 4.438 4.350 0.002 0.000 0.196 21 E C 2.248 178.877 176.600 0.049 0.000 1.066 21 E CA 0.711 57.131 56.400 0.033 0.000 0.871 21 E CB -0.062 29.651 29.700 0.022 0.000 0.863 21 E HN 0.593 nan 8.360 nan 0.000 0.520 22 R N 0.928 121.463 120.500 0.058 0.000 2.115 22 R HA 0.040 4.381 4.340 0.002 0.000 0.230 22 R C 1.130 177.490 176.300 0.102 0.000 1.111 22 R CA 0.773 56.918 56.100 0.076 0.000 0.976 22 R CB -0.346 30.002 30.300 0.080 0.000 0.870 22 R HN 0.316 nan 8.270 nan 0.000 0.445 23 G N 0.202 109.084 108.800 0.137 0.000 2.741 23 G HA2 -0.251 3.710 3.960 0.002 0.000 0.222 23 G HA3 -0.251 3.710 3.960 0.002 0.000 0.222 23 G C -0.327 174.727 174.900 0.256 0.000 1.364 23 G CA -0.076 45.111 45.100 0.146 0.000 0.866 23 G HN 0.364 nan 8.290 nan 0.000 0.555 24 F N -2.793 117.223 119.950 0.111 0.000 2.779 24 F HA 0.806 5.329 4.527 -0.006 0.000 0.316 24 F C -0.702 175.207 175.800 0.182 0.000 1.164 24 F CA -1.792 56.250 58.000 0.070 0.000 0.924 24 F CB 0.866 39.853 39.000 -0.022 0.000 1.348 24 F HN 1.151 nan 8.300 nan 0.000 0.467 25 F N 0.667 120.814 119.950 0.328 0.000 2.520 25 F HA 0.677 5.204 4.527 0.000 0.000 0.322 25 F C -1.670 174.394 175.800 0.439 0.000 1.103 25 F CA -1.798 56.345 58.000 0.238 0.000 0.926 25 F CB 1.269 40.340 39.000 0.118 0.000 1.154 25 F HN 0.712 nan 8.300 nan 0.000 0.453 26 Y N 2.977 123.496 120.300 0.365 0.000 2.345 26 Y HA 0.548 5.099 4.550 0.002 0.000 0.331 26 Y C -0.611 175.420 175.900 0.219 0.000 0.959 26 Y CA -0.632 57.633 58.100 0.275 0.000 1.204 26 Y CB 1.519 40.176 38.460 0.328 0.000 1.135 26 Y HN 0.876 nan 8.280 nan 0.000 0.477 27 T N 4.500 118.924 114.554 -0.216 0.000 3.150 27 T HA 0.318 4.669 4.350 0.002 0.000 0.383 27 T C -2.497 172.006 174.700 -0.328 0.000 1.313 27 T CA -1.911 60.071 62.100 -0.197 0.000 1.235 27 T CB 1.154 70.055 68.868 0.055 0.000 1.088 27 T HN 0.459 nan 8.240 nan 0.000 0.556 28 P HA 0.148 nan 4.420 nan 0.000 0.225 28 P C 1.196 178.412 177.300 -0.140 0.000 1.156 28 P CA 0.502 63.392 63.100 -0.350 0.000 0.787 28 P CB 0.336 31.842 31.700 -0.324 0.000 0.802 29 K N -0.370 119.965 120.400 -0.109 0.000 2.168 29 K HA 0.259 4.580 4.320 0.002 0.000 0.201 29 K C 1.284 177.864 176.600 -0.034 0.000 1.049 29 K CA 0.438 56.694 56.287 -0.051 0.000 0.974 29 K CB -0.745 31.734 32.500 -0.036 0.000 0.792 29 K HN 0.019 nan 8.250 nan 0.000 0.463 30 A N 0.000 122.801 122.820 -0.031 0.000 2.254 30 A HA 0.000 4.321 4.320 0.002 0.000 0.244 30 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 30 A CB 0.000 19.005 19.000 0.009 0.000 0.831 30 A HN 0.000 nan 8.150 nan 0.000 0.486