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 7ins_1_D 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 0.000 175.846 175.800 0.077 0.000 0.967 1 F CA 0.000 58.021 58.000 0.035 0.000 1.383 1 F CB 0.000 39.018 39.000 0.030 0.000 1.145 2 V N 3.167 123.100 119.914 0.032 0.000 2.343 2 V HA -0.306 3.815 4.120 0.001 0.000 0.247 2 V C 2.465 178.629 176.094 0.118 0.000 1.051 2 V CA 2.609 64.973 62.300 0.105 0.000 1.036 2 V CB -0.842 31.067 31.823 0.142 0.000 0.654 2 V HN 0.964 nan 8.190 nan 0.000 0.451 3 N N 0.297 119.175 118.700 0.296 0.000 2.049 3 N HA -0.342 4.399 4.740 0.001 0.000 0.198 3 N C 1.770 177.362 175.510 0.138 0.000 1.030 3 N CA 2.160 55.371 53.050 0.267 0.000 0.870 3 N CB -0.323 38.373 38.487 0.349 0.000 1.045 3 N HN 0.619 nan 8.380 nan 0.000 0.434 4 Q N -0.730 119.061 119.800 -0.015 0.000 2.172 4 Q HA -0.153 4.188 4.340 0.001 0.000 0.200 4 Q C 2.158 178.125 176.000 -0.056 0.000 0.964 4 Q CA 0.886 56.646 55.803 -0.073 0.000 0.855 4 Q CB -0.407 28.202 28.738 -0.215 0.000 0.918 4 Q HN 0.645 nan 8.270 nan 0.000 0.444 5 H N 1.386 120.336 119.070 -0.200 0.000 2.353 5 H HA -0.067 4.490 4.556 0.001 0.000 0.300 5 H C 1.985 177.296 175.328 -0.029 0.000 1.090 5 H CA 1.072 57.055 56.048 -0.109 0.000 1.327 5 H CB 0.126 29.804 29.762 -0.141 0.000 1.383 5 H HN 0.186 nan 8.280 nan 0.000 0.508 6 L N -0.116 121.011 121.223 -0.159 0.000 2.027 6 L HA -0.190 4.151 4.340 0.001 0.000 0.206 6 L C 3.296 180.198 176.870 0.054 0.000 1.074 6 L CA 1.063 55.856 54.840 -0.077 0.000 0.745 6 L CB -0.713 41.359 42.059 0.021 0.000 0.898 6 L HN 0.400 nan 8.230 nan 0.000 0.433 7 C N 0.730 120.050 119.300 0.034 0.000 2.393 7 C HA -0.172 4.289 4.460 0.001 0.000 0.276 7 C C 2.929 177.950 174.990 0.051 0.000 1.215 7 C CA 1.246 60.293 59.018 0.049 0.000 1.743 7 C CB -1.276 26.488 27.740 0.040 0.000 2.044 7 C HN 0.666 nan 8.230 nan 0.000 0.464 8 G N -0.834 107.971 108.800 0.008 0.000 2.475 8 G HA2 -0.265 3.696 3.960 0.001 0.000 0.220 8 G HA3 -0.265 3.696 3.960 0.001 0.000 0.220 8 G C 1.921 176.714 174.900 -0.178 0.000 1.125 8 G CA 1.315 46.403 45.100 -0.020 0.000 0.755 8 G HN 0.621 nan 8.290 nan 0.000 0.565 9 S N -0.236 115.351 115.700 -0.187 0.000 2.359 9 S HA -0.158 4.313 4.470 0.001 0.000 0.224 9 S C 2.138 176.566 174.600 -0.286 0.000 1.035 9 S CA 1.420 59.451 58.200 -0.282 0.000 1.018 9 S CB -0.447 62.556 63.200 -0.328 0.000 0.876 9 S HN 0.639 nan 8.310 nan 0.000 0.448 10 H N 0.334 119.312 119.070 -0.152 0.000 2.462 10 H HA 0.097 4.653 4.556 0.001 0.000 0.292 10 H C 2.072 177.325 175.328 -0.125 0.000 1.049 10 H CA 1.186 57.165 56.048 -0.115 0.000 1.334 10 H CB -0.091 29.623 29.762 -0.080 0.000 1.404 10 H HN 0.384 nan 8.280 nan 0.000 0.544 11 L N 0.784 121.982 121.223 -0.042 0.000 2.131 11 L HA -0.105 4.235 4.340 0.001 0.000 0.206 11 L C 2.812 179.550 176.870 -0.220 0.000 1.087 11 L CA 0.572 55.361 54.840 -0.085 0.000 0.767 11 L CB -0.325 41.729 42.059 -0.009 0.000 0.917 11 L HN 0.117 nan 8.230 nan 0.000 0.441 12 V N -1.982 117.730 119.914 -0.336 0.000 2.392 12 V HA -0.278 3.842 4.120 0.001 0.000 0.249 12 V C 2.282 178.199 176.094 -0.294 0.000 1.059 12 V CA 2.071 64.131 62.300 -0.400 0.000 1.051 12 V CB -0.871 30.769 31.823 -0.304 0.000 0.658 12 V HN 0.607 nan 8.190 nan 0.000 0.455 13 E N 1.622 121.705 120.200 -0.196 0.000 2.077 13 E HA -0.199 4.152 4.350 0.001 0.000 0.193 13 E C 2.175 178.747 176.600 -0.047 0.000 0.989 13 E CA 1.593 57.934 56.400 -0.098 0.000 0.800 13 E CB -0.348 29.275 29.700 -0.128 0.000 0.746 13 E HN 0.657 nan 8.360 nan 0.000 0.452 14 A N 1.478 124.247 122.820 -0.085 0.000 1.902 14 A HA -0.115 4.205 4.320 0.001 0.000 0.217 14 A C 2.306 179.801 177.584 -0.148 0.000 1.181 14 A CA 1.152 53.144 52.037 -0.075 0.000 0.623 14 A CB -0.627 18.340 19.000 -0.055 0.000 0.818 14 A HN 0.334 nan 8.150 nan 0.000 0.443 15 L N -2.134 118.907 121.223 -0.304 0.000 2.093 15 L HA -0.167 4.173 4.340 0.001 0.000 0.208 15 L C 2.593 179.161 176.870 -0.504 0.000 1.085 15 L CA 1.656 56.185 54.840 -0.519 0.000 0.755 15 L CB -0.615 40.837 42.059 -1.011 0.000 0.904 15 L HN 0.624 nan 8.230 nan 0.000 0.435 16 Y N 0.430 120.412 120.300 -0.529 0.000 2.224 16 Y HA -0.259 4.292 4.550 0.003 0.000 0.289 16 Y C 2.312 178.199 175.900 -0.022 0.000 1.146 16 Y CA 1.490 59.528 58.100 -0.104 0.000 1.182 16 Y CB -0.035 38.428 38.460 0.005 0.000 0.983 16 Y HN 0.022 nan 8.280 nan 0.000 0.524 17 L N -1.360 119.776 121.223 -0.145 0.000 2.068 17 L HA -0.124 4.216 4.340 0.001 0.000 0.204 17 L C 2.272 179.062 176.870 -0.134 0.000 1.076 17 L CA 0.919 55.668 54.840 -0.151 0.000 0.753 17 L CB -0.375 41.669 42.059 -0.025 0.000 0.910 17 L HN 0.087 nan 8.230 nan 0.000 0.439 18 V N -1.003 118.849 119.914 -0.103 0.000 2.343 18 V HA -0.333 3.788 4.120 0.001 0.000 0.247 18 V C 2.323 178.382 176.094 -0.058 0.000 1.051 18 V CA 1.906 64.165 62.300 -0.070 0.000 1.036 18 V CB -0.535 31.254 31.823 -0.058 0.000 0.654 18 V HN 0.606 nan 8.190 nan 0.000 0.451 19 C N -0.484 118.782 119.300 -0.057 0.000 2.514 19 C HA 0.445 4.905 4.460 0.001 0.000 0.271 19 C C 1.980 176.961 174.990 -0.017 0.000 1.399 19 C CA -0.174 58.854 59.018 0.016 0.000 1.765 19 C CB -1.320 26.518 27.740 0.163 0.000 1.893 19 C HN 0.799 nan 8.230 nan 0.000 0.531 20 G N 2.226 110.960 108.800 -0.110 0.000 2.634 20 G HA2 -0.357 3.604 3.960 0.001 0.000 0.309 20 G HA3 -0.357 3.604 3.960 0.001 0.000 0.309 20 G C 0.734 175.588 174.900 -0.076 0.000 1.265 20 G CA 0.833 45.857 45.100 -0.128 0.000 0.998 20 G HN 0.596 nan 8.290 nan 0.000 0.551 21 E N 0.912 121.090 120.200 -0.036 0.000 2.338 21 E HA -0.026 4.324 4.350 0.001 0.000 0.197 21 E C 2.420 179.030 176.600 0.017 0.000 1.007 21 E CA 0.843 57.240 56.400 -0.006 0.000 0.849 21 E CB -0.125 29.573 29.700 -0.004 0.000 0.774 21 E HN 0.582 nan 8.360 nan 0.000 0.506 22 R N 1.231 121.748 120.500 0.028 0.000 2.103 22 R HA -0.067 4.274 4.340 0.001 0.000 0.242 22 R C 1.457 177.798 176.300 0.068 0.000 1.142 22 R CA 1.038 57.166 56.100 0.048 0.000 0.960 22 R CB -0.699 29.643 30.300 0.070 0.000 0.858 22 R HN 0.295 nan 8.270 nan 0.000 0.439 23 G N 0.635 109.500 108.800 0.109 0.000 2.584 23 G HA2 -0.226 3.735 3.960 0.001 0.000 0.229 23 G HA3 -0.226 3.735 3.960 0.001 0.000 0.229 23 G C -0.267 174.798 174.900 0.275 0.000 1.320 23 G CA -0.043 45.132 45.100 0.125 0.000 0.891 23 G HN 0.422 nan 8.290 nan 0.000 0.573 24 F N -3.407 116.623 119.950 0.134 0.000 2.978 24 F HA 0.770 5.297 4.527 0.001 0.000 0.324 24 F C -1.116 174.857 175.800 0.288 0.000 1.157 24 F CA -1.255 56.858 58.000 0.187 0.000 0.879 24 F CB 0.824 39.915 39.000 0.152 0.000 1.364 24 F HN 1.622 nan 8.300 nan 0.000 0.465 25 F N 1.541 121.640 119.950 0.248 0.000 2.581 25 F HA 0.754 5.281 4.527 -0.000 0.000 0.311 25 F C -2.459 173.563 175.800 0.370 0.000 1.113 25 F CA -1.813 56.271 58.000 0.141 0.000 0.935 25 F CB 1.715 40.734 39.000 0.031 0.000 1.232 25 F HN 0.700 nan 8.300 nan 0.000 0.445 26 Y N 3.729 123.703 120.300 -0.543 0.000 2.331 26 Y HA 0.593 5.144 4.550 0.000 0.000 0.334 26 Y C -0.938 174.570 175.900 -0.654 0.000 0.960 26 Y CA -0.494 57.342 58.100 -0.440 0.000 1.130 26 Y CB 1.651 40.116 38.460 0.008 0.000 1.164 26 Y HN 0.925 nan 8.280 nan 0.000 0.458 27 T N 8.433 122.258 114.554 -1.214 0.000 2.949 27 T HA 0.459 4.810 4.350 0.001 0.000 0.300 27 T C -2.367 171.817 174.700 -0.860 0.000 0.988 27 T CA -1.448 60.179 62.100 -0.788 0.000 0.993 27 T CB 1.301 69.923 68.868 -0.410 0.000 0.984 27 T HN 0.599 nan 8.240 nan 0.000 0.442 28 P HA 0.268 nan 4.420 nan 0.000 0.204 28 P C -0.694 176.489 177.300 -0.194 0.000 1.180 28 P CA 0.323 63.150 63.100 -0.455 0.000 0.897 28 P CB 0.034 31.627 31.700 -0.178 0.000 0.737 29 K N 0.367 120.701 120.400 -0.111 0.000 6.490 29 K HA 0.039 4.360 4.320 0.001 0.000 0.811 29 K C -0.088 176.495 176.600 -0.029 0.000 2.112 29 K CA 0.169 56.427 56.287 -0.047 0.000 1.664 29 K CB -1.811 30.674 32.500 -0.024 0.000 2.161 29 K HN 0.662 nan 8.250 nan 0.000 0.289 30 A N 0.000 122.810 122.820 -0.017 0.000 2.254 30 A HA 0.000 4.321 4.320 0.001 0.000 0.244 30 A CA 0.000 52.012 52.037 -0.042 0.000 0.836 30 A CB 0.000 18.971 19.000 -0.048 0.000 0.831 30 A HN 0.000 nan 8.150 nan 0.000 0.486