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 1lph_1_B DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFFYTKPT 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 0.000 175.788 175.800 -0.020 0.000 0.967 1 F CA 0.000 57.989 58.000 -0.019 0.000 1.383 1 F CB 0.000 38.986 39.000 -0.022 0.000 1.145 2 V N 2.062 121.909 119.914 -0.112 0.000 2.740 2 V HA 0.213 4.310 4.120 -0.039 0.000 0.303 2 V C -0.040 176.134 176.094 0.133 0.000 1.054 2 V CA -0.390 61.887 62.300 -0.039 0.000 1.106 2 V CB 0.968 32.685 31.823 -0.177 0.000 0.957 2 V HN 0.754 nan 8.190 nan 0.000 0.486 3 N N 3.719 122.453 118.700 0.058 0.000 2.816 3 N HA 0.283 4.999 4.740 -0.039 0.000 0.236 3 N C -0.572 174.941 175.510 0.006 0.000 1.076 3 N CA -0.194 52.880 53.050 0.040 0.000 0.902 3 N CB 0.778 39.278 38.487 0.022 0.000 1.149 3 N HN 0.945 nan 8.380 nan 0.000 0.506 4 Q N 1.458 121.263 119.800 0.008 0.000 2.626 4 Q HA 0.209 4.526 4.340 -0.039 0.000 0.300 4 Q C -1.535 174.467 176.000 0.003 0.000 0.988 4 Q CA -0.601 55.208 55.803 0.010 0.000 0.761 4 Q CB 1.822 30.562 28.738 0.002 0.000 1.494 4 Q HN 0.522 nan 8.270 nan 0.000 0.439 5 H N 1.917 120.993 119.070 0.010 0.000 2.640 5 H HA 0.373 4.904 4.556 -0.042 0.000 0.297 5 H C -0.737 174.601 175.328 0.016 0.000 1.073 5 H CA -0.045 56.015 56.048 0.019 0.000 1.305 5 H CB 0.544 30.312 29.762 0.010 0.000 1.404 5 H HN 0.344 nan 8.280 nan 0.000 0.459 6 L N 4.561 125.876 121.223 0.152 0.000 2.276 6 L HA 0.328 4.644 4.340 -0.039 0.000 0.286 6 L C -0.298 176.667 176.870 0.158 0.000 1.024 6 L CA -0.367 54.554 54.840 0.135 0.000 0.826 6 L CB 0.936 43.075 42.059 0.133 0.000 1.211 6 L HN 0.520 nan 8.230 nan 0.000 0.422 7 C N 1.917 121.323 119.300 0.177 0.000 2.889 7 C HA 0.853 5.290 4.460 -0.039 0.000 0.307 7 C C 1.143 176.237 174.990 0.175 0.000 1.251 7 C CA 0.114 59.233 59.018 0.168 0.000 1.593 7 C CB 1.287 29.108 27.740 0.135 0.000 2.104 7 C HN 1.083 nan 8.230 nan 0.000 0.476 8 G N 1.903 110.785 108.800 0.137 0.000 2.634 8 G HA2 -0.361 3.576 3.960 -0.039 0.000 0.309 8 G HA3 -0.361 3.576 3.960 -0.039 0.000 0.309 8 G C 1.386 176.277 174.900 -0.016 0.000 1.265 8 G CA 1.156 46.298 45.100 0.070 0.000 0.998 8 G HN 1.544 nan 8.290 nan 0.000 0.551 9 S N -0.516 115.105 115.700 -0.131 0.000 2.419 9 S HA -0.177 4.269 4.470 -0.039 0.000 0.235 9 S C 1.954 176.409 174.600 -0.242 0.000 1.019 9 S CA 2.044 60.103 58.200 -0.235 0.000 0.982 9 S CB -0.553 62.476 63.200 -0.286 0.000 0.789 9 S HN 0.677 nan 8.310 nan 0.000 0.490 10 H N 0.372 119.433 119.070 -0.014 0.000 2.428 10 H HA 0.021 4.561 4.556 -0.026 0.000 0.296 10 H C 2.152 177.481 175.328 0.001 0.000 1.062 10 H CA 1.355 57.398 56.048 -0.009 0.000 1.350 10 H CB -0.503 29.259 29.762 0.001 0.000 1.403 10 H HN 0.394 nan 8.280 nan 0.000 0.533 11 L N 1.831 123.123 121.223 0.116 0.000 1.994 11 L HA -0.139 4.178 4.340 -0.039 0.000 0.208 11 L C 2.597 179.472 176.870 0.007 0.000 1.071 11 L CA 1.558 56.457 54.840 0.099 0.000 0.745 11 L CB -1.042 41.117 42.059 0.167 0.000 0.892 11 L HN 0.161 nan 8.230 nan 0.000 0.431 12 V N -2.690 117.186 119.914 -0.063 0.000 2.515 12 V HA -0.145 3.951 4.120 -0.039 0.000 0.250 12 V C 2.421 178.420 176.094 -0.157 0.000 1.058 12 V CA 1.683 63.882 62.300 -0.169 0.000 1.064 12 V CB -0.953 30.767 31.823 -0.172 0.000 0.675 12 V HN 0.511 nan 8.190 nan 0.000 0.461 13 E N 1.379 121.539 120.200 -0.067 0.000 2.106 13 E HA -0.032 4.294 4.350 -0.039 0.000 0.192 13 E C 2.165 178.791 176.600 0.043 0.000 0.984 13 E CA 1.688 58.090 56.400 0.003 0.000 0.806 13 E CB -0.614 29.082 29.700 -0.006 0.000 0.750 13 E HN 0.694 nan 8.360 nan 0.000 0.458 14 A N 0.321 123.158 122.820 0.030 0.000 1.877 14 A HA -0.164 4.133 4.320 -0.039 0.000 0.216 14 A C 2.116 179.715 177.584 0.025 0.000 1.186 14 A CA 1.455 53.549 52.037 0.094 0.000 0.620 14 A CB -0.804 18.298 19.000 0.170 0.000 0.822 14 A HN 0.352 nan 8.150 nan 0.000 0.443 15 L N -1.693 119.424 121.223 -0.175 0.000 2.083 15 L HA -0.127 4.190 4.340 -0.039 0.000 0.209 15 L C 2.302 178.864 176.870 -0.513 0.000 1.083 15 L CA 1.998 56.572 54.840 -0.443 0.000 0.752 15 L CB -1.067 40.515 42.059 -0.794 0.000 0.899 15 L HN 0.600 nan 8.230 nan 0.000 0.433 16 Y N -0.879 119.095 120.300 -0.543 0.000 2.114 16 Y HA -0.240 4.292 4.550 -0.030 0.000 0.284 16 Y C 2.425 178.318 175.900 -0.011 0.000 1.143 16 Y CA 1.775 59.805 58.100 -0.117 0.000 1.135 16 Y CB -0.391 38.088 38.460 0.033 0.000 0.980 16 Y HN 0.135 nan 8.280 nan 0.000 0.499 17 L N -0.223 120.982 121.223 -0.029 0.000 1.943 17 L HA -0.204 4.113 4.340 -0.039 0.000 0.215 17 L C 2.261 179.107 176.870 -0.040 0.000 1.074 17 L CA 2.362 57.181 54.840 -0.036 0.000 0.759 17 L CB -1.181 40.922 42.059 0.073 0.000 0.888 17 L HN 0.264 nan 8.230 nan 0.000 0.433 18 V N -0.130 119.787 119.914 0.006 0.000 2.469 18 V HA -0.331 3.766 4.120 -0.039 0.000 0.251 18 V C 2.677 178.735 176.094 -0.061 0.000 1.064 18 V CA 1.808 64.089 62.300 -0.031 0.000 1.066 18 V CB -0.634 31.136 31.823 -0.089 0.000 0.667 18 V HN 0.627 nan 8.190 nan 0.000 0.461 19 C N -1.148 118.118 119.300 -0.057 0.000 2.507 19 C HA 0.500 4.937 4.460 -0.039 0.000 0.280 19 C C 1.852 176.839 174.990 -0.006 0.000 1.345 19 C CA 0.041 59.065 59.018 0.010 0.000 1.736 19 C CB -0.974 26.845 27.740 0.132 0.000 2.060 19 C HN 0.791 nan 8.230 nan 0.000 0.498 20 G N 1.033 109.790 108.800 -0.071 0.000 2.564 20 G HA2 -0.405 3.531 3.960 -0.039 0.000 0.273 20 G HA3 -0.405 3.531 3.960 -0.039 0.000 0.273 20 G C 0.697 175.571 174.900 -0.045 0.000 1.242 20 G CA 0.908 45.936 45.100 -0.120 0.000 0.951 20 G HN 0.432 nan 8.290 nan 0.000 0.564 21 E N 0.058 120.238 120.200 -0.034 0.000 2.277 21 E HA -0.312 4.014 4.350 -0.039 0.000 0.216 21 E C 2.422 179.035 176.600 0.022 0.000 1.068 21 E CA 2.740 59.138 56.400 -0.003 0.000 0.866 21 E CB -0.170 29.529 29.700 -0.001 0.000 0.749 21 E HN 0.621 nan 8.360 nan 0.000 0.465 22 R N -0.573 119.948 120.500 0.034 0.000 2.119 22 R HA 0.206 4.523 4.340 -0.039 0.000 0.222 22 R C 1.294 177.643 176.300 0.082 0.000 1.088 22 R CA 0.477 56.609 56.100 0.054 0.000 0.984 22 R CB -0.199 30.136 30.300 0.058 0.000 0.884 22 R HN 0.284 nan 8.270 nan 0.000 0.447 23 G N 0.586 109.457 108.800 0.118 0.000 2.855 23 G HA2 -0.241 3.696 3.960 -0.039 0.000 0.352 23 G HA3 -0.241 3.696 3.960 -0.039 0.000 0.352 23 G C -0.319 174.731 174.900 0.250 0.000 1.415 23 G CA -0.092 45.105 45.100 0.162 0.000 0.871 23 G HN 0.316 nan 8.290 nan 0.000 0.543 24 F N -2.238 117.753 119.950 0.069 0.000 2.726 24 F HA 0.897 5.399 4.527 -0.042 0.000 0.324 24 F C -0.459 175.407 175.800 0.110 0.000 1.140 24 F CA -2.001 56.009 58.000 0.017 0.000 0.964 24 F CB 1.192 40.164 39.000 -0.046 0.000 1.399 24 F HN 1.093 nan 8.300 nan 0.000 0.491 25 F N 0.406 120.545 119.950 0.315 0.000 2.529 25 F HA 0.696 5.203 4.527 -0.035 0.000 0.320 25 F C -1.992 174.023 175.800 0.359 0.000 1.118 25 F CA -1.743 56.375 58.000 0.197 0.000 0.915 25 F CB 1.162 40.222 39.000 0.101 0.000 1.161 25 F HN 0.666 nan 8.300 nan 0.000 0.445 26 Y N 3.176 123.669 120.300 0.321 0.000 2.328 26 Y HA 0.580 5.114 4.550 -0.026 0.000 0.336 26 Y C -0.044 176.004 175.900 0.246 0.000 0.960 26 Y CA -0.582 57.670 58.100 0.254 0.000 1.134 26 Y CB 1.583 40.187 38.460 0.240 0.000 1.166 26 Y HN 0.982 nan 8.280 nan 0.000 0.464 27 T N 2.496 117.000 114.554 -0.085 0.000 2.944 27 T HA 0.335 4.661 4.350 -0.039 0.000 0.284 27 T C -0.450 174.180 174.700 -0.116 0.000 1.010 27 T CA -1.180 60.907 62.100 -0.023 0.000 1.025 27 T CB 1.373 70.265 68.868 0.040 0.000 1.079 27 T HN 0.723 nan 8.240 nan 0.000 0.516 28 K N 1.576 121.973 120.400 -0.005 0.000 2.401 28 K HA 0.239 4.536 4.320 -0.039 0.000 0.278 28 K C -2.219 174.370 176.600 -0.019 0.000 1.018 28 K CA -1.173 55.120 56.287 0.011 0.000 0.981 28 K CB -0.432 32.086 32.500 0.030 0.000 0.933 28 K HN 0.369 nan 8.250 nan 0.000 0.477 29 P HA 0.028 nan 4.420 nan 0.000 0.263 29 P C -0.125 177.177 177.300 0.003 0.000 1.195 29 P CA 0.322 63.420 63.100 -0.003 0.000 0.762 29 P CB 0.397 32.113 31.700 0.027 0.000 0.799 30 T N 0.000 114.553 114.554 -0.002 0.000 3.816 30 T HA 0.000 4.327 4.350 -0.039 0.000 0.228 30 T CA 0.000 62.102 62.100 0.003 0.000 1.349 30 T CB 0.000 68.870 68.868 0.004 0.000 0.612 30 T HN 0.000 nan 8.240 nan 0.000 0.658