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 4aiy_1_B DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFFYTPKT 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 4.544 4.527 0.028 0.000 0.279 1 F C 0.000 175.821 175.800 0.035 0.000 0.967 1 F CA 0.000 58.014 58.000 0.024 0.000 1.383 1 F CB 0.000 39.010 39.000 0.017 0.000 1.145 2 V N 0.322 120.369 119.914 0.221 0.000 2.719 2 V HA -0.219 4.016 4.120 0.193 0.000 0.252 2 V C 0.606 176.721 176.094 0.035 0.000 1.065 2 V CA 1.544 63.930 62.300 0.142 0.000 1.086 2 V CB -0.116 31.784 31.823 0.127 0.000 0.700 2 V HN -0.070 8.263 8.190 0.237 0.000 0.467 3 N N 0.084 118.788 118.700 0.007 0.000 2.094 3 N HA -0.327 4.408 4.740 -0.008 0.000 0.191 3 N C 2.061 177.542 175.510 -0.049 0.000 1.023 3 N CA 3.093 56.133 53.050 -0.018 0.000 0.857 3 N CB -0.545 37.934 38.487 -0.014 0.000 1.013 3 N HN 0.157 8.533 8.380 0.030 0.022 0.426 4 Q N 0.086 119.822 119.800 -0.107 0.000 2.002 4 Q HA -0.362 3.931 4.340 -0.078 0.000 0.204 4 Q C 2.402 178.369 176.000 -0.056 0.000 0.988 4 Q CA 3.731 59.464 55.803 -0.117 0.000 0.843 4 Q CB -0.091 28.496 28.738 -0.251 0.000 0.908 4 Q HN -0.141 8.031 8.270 -0.156 0.004 0.420 5 H N -1.780 117.210 119.070 -0.133 0.000 2.543 5 H HA -0.216 4.324 4.556 -0.026 0.000 0.286 5 H C 0.406 175.693 175.328 -0.069 0.000 1.037 5 H CA 2.305 58.316 56.048 -0.061 0.000 1.250 5 H CB -0.027 29.718 29.762 -0.028 0.000 1.373 5 H HN -0.141 8.120 8.280 -0.031 0.000 0.580 6 L N -4.270 116.976 121.223 0.038 0.000 2.347 6 L HA 0.071 4.391 4.340 -0.033 0.000 0.196 6 L C 2.003 178.751 176.870 -0.204 0.000 1.072 6 L CA 1.317 56.123 54.840 -0.057 0.000 0.817 6 L CB 0.903 42.940 42.059 -0.037 0.000 1.029 6 L HN -0.815 7.238 8.230 0.023 0.191 0.478 7 C N -1.068 118.145 119.300 -0.145 0.000 2.422 7 C HA -0.165 4.141 4.460 -0.257 0.000 0.279 7 C C 2.621 177.537 174.990 -0.124 0.000 1.305 7 C CA 1.869 60.795 59.018 -0.152 0.000 1.757 7 C CB -1.850 25.862 27.740 -0.046 0.000 1.962 7 C HN 0.879 8.938 8.230 -0.084 0.121 0.499 8 G N 0.560 109.316 108.800 -0.073 0.000 2.485 8 G HA2 -0.417 3.617 3.960 0.124 0.000 0.221 8 G HA3 -0.417 3.597 3.960 0.090 0.000 0.221 8 G C 0.663 175.420 174.900 -0.237 0.000 1.115 8 G CA 2.053 47.148 45.100 -0.008 0.000 0.751 8 G HN 0.214 8.451 8.290 -0.065 0.014 0.567 9 S N 0.647 116.187 115.700 -0.267 0.000 2.423 9 S HA -0.242 4.048 4.470 -0.301 0.000 0.231 9 S C 1.932 176.472 174.600 -0.100 0.000 1.014 9 S CA 2.858 60.903 58.200 -0.260 0.000 0.965 9 S CB 0.149 63.197 63.200 -0.255 0.000 0.785 9 S HN -0.527 7.473 8.310 -0.259 0.154 0.495 10 H N 0.899 119.896 119.070 -0.122 0.000 2.497 10 H HA 0.042 4.538 4.556 -0.100 0.000 0.282 10 H C 1.979 177.240 175.328 -0.111 0.000 1.003 10 H CA 0.706 56.695 56.048 -0.097 0.000 1.307 10 H CB -0.042 29.689 29.762 -0.052 0.000 1.437 10 H HN -0.121 7.876 8.280 -0.227 0.147 0.544 11 L N -1.329 119.901 121.223 0.013 0.000 2.046 11 L HA -0.307 4.040 4.340 0.011 0.000 0.208 11 L C 1.948 178.738 176.870 -0.133 0.000 1.077 11 L CA 3.299 58.134 54.840 -0.009 0.000 0.747 11 L CB -0.643 41.479 42.059 0.105 0.000 0.896 11 L HN -0.280 7.846 8.230 -0.010 0.098 0.432 12 V N -4.410 115.342 119.914 -0.270 0.000 2.407 12 V HA -0.428 3.360 4.120 -0.553 0.000 0.248 12 V C 1.593 177.413 176.094 -0.456 0.000 1.055 12 V CA 3.482 65.520 62.300 -0.435 0.000 1.049 12 V CB -1.501 30.088 31.823 -0.390 0.000 0.662 12 V HN -0.529 7.476 8.190 -0.302 0.004 0.455 13 E N 0.609 120.650 120.200 -0.265 0.000 2.085 13 E HA -0.408 3.808 4.350 -0.224 0.000 0.194 13 E C 2.195 178.885 176.600 0.150 0.000 0.994 13 E CA 3.301 59.666 56.400 -0.059 0.000 0.801 13 E CB -0.463 29.242 29.700 0.008 0.000 0.743 13 E HN -0.580 7.560 8.360 -0.187 0.108 0.453 14 A N -1.104 121.711 122.820 -0.010 0.000 1.929 14 A HA -0.157 4.161 4.320 -0.003 0.000 0.216 14 A C 2.023 179.552 177.584 -0.092 0.000 1.176 14 A CA 2.728 54.748 52.037 -0.028 0.000 0.628 14 A CB -0.577 18.394 19.000 -0.047 0.000 0.816 14 A HN -0.580 7.533 8.150 -0.057 0.002 0.444 15 L N -0.664 120.413 121.223 -0.244 0.000 1.943 15 L HA -0.440 3.710 4.340 -0.317 0.000 0.215 15 L C 1.786 178.411 176.870 -0.408 0.000 1.074 15 L CA 3.457 58.012 54.840 -0.476 0.000 0.759 15 L CB -0.160 41.287 42.059 -1.019 0.000 0.888 15 L HN 0.151 8.148 8.230 -0.264 0.076 0.433 16 Y N -3.848 115.975 120.300 -0.796 0.000 2.574 16 Y HA -0.151 4.243 4.550 -0.261 0.000 0.294 16 Y C 1.707 177.501 175.900 -0.176 0.000 1.142 16 Y CA -0.917 56.971 58.100 -0.353 0.000 1.314 16 Y CB -1.428 36.979 38.460 -0.088 0.000 0.991 16 Y HN -0.194 7.722 8.280 -0.607 0.000 0.555 17 L N 0.123 121.273 121.223 -0.121 0.000 2.127 17 L HA -0.229 3.812 4.340 -0.498 0.000 0.203 17 L C 1.473 178.243 176.870 -0.168 0.000 1.080 17 L CA 2.870 57.540 54.840 -0.283 0.000 0.768 17 L CB 0.051 42.022 42.059 -0.146 0.000 0.924 17 L HN -0.825 7.297 8.230 0.126 0.184 0.444 18 V N -0.839 119.005 119.914 -0.117 0.000 2.358 18 V HA -0.412 3.659 4.120 -0.081 0.000 0.246 18 V C 2.151 178.198 176.094 -0.078 0.000 1.047 18 V CA 3.809 66.055 62.300 -0.090 0.000 1.035 18 V CB -0.195 31.578 31.823 -0.082 0.000 0.658 18 V HN 0.088 8.106 8.190 -0.109 0.106 0.452 19 C N -2.744 116.510 119.300 -0.078 0.000 2.432 19 C HA -0.178 4.272 4.460 -0.018 0.000 0.280 19 C C 1.092 176.062 174.990 -0.032 0.000 1.353 19 C CA 2.480 61.481 59.018 -0.028 0.000 1.766 19 C CB -1.596 26.160 27.740 0.025 0.000 1.924 19 C HN 0.306 8.472 8.230 -0.105 0.000 0.509 20 G N 0.487 109.235 108.800 -0.087 0.000 2.846 20 G HA2 -0.480 3.377 3.960 -0.172 0.000 0.317 20 G HA3 -0.480 3.434 3.960 -0.077 0.000 0.317 20 G C 0.048 174.908 174.900 -0.066 0.000 1.210 20 G CA 1.922 46.958 45.100 -0.106 0.000 0.972 20 G HN -0.209 7.778 8.290 -0.126 0.228 0.567 21 E N 3.058 123.246 120.200 -0.020 0.000 2.364 21 E HA 0.059 4.417 4.350 0.012 0.000 0.196 21 E C 1.031 177.667 176.600 0.059 0.000 0.990 21 E CA 0.013 56.422 56.400 0.015 0.000 0.886 21 E CB 0.576 30.280 29.700 0.008 0.000 0.866 21 E HN -0.052 8.296 8.360 -0.019 0.000 0.493 22 R N 0.348 120.884 120.500 0.060 0.000 2.784 22 R HA -0.050 4.339 4.340 0.081 0.000 0.266 22 R C 0.615 177.014 176.300 0.164 0.000 1.044 22 R CA 0.293 56.449 56.100 0.092 0.000 1.151 22 R CB 0.204 30.549 30.300 0.076 0.000 1.037 22 R HN -0.547 7.745 8.270 0.036 0.000 0.478 23 G N -1.027 107.877 108.800 0.173 0.000 2.557 23 G HA2 0.326 4.489 3.960 0.339 0.000 0.302 23 G HA3 0.326 4.364 3.960 0.131 0.000 0.302 23 G C -1.720 173.366 174.900 0.309 0.000 1.311 23 G CA -1.074 44.166 45.100 0.233 0.000 1.030 23 G HN -0.184 8.186 8.290 0.134 0.000 0.509 24 F N -1.689 118.263 119.950 0.004 0.000 2.665 24 F HA 0.224 4.599 4.527 -0.254 0.000 0.308 24 F C -1.913 173.832 175.800 -0.092 0.000 1.112 24 F CA -1.488 56.417 58.000 -0.158 0.000 0.972 24 F CB 1.206 40.097 39.000 -0.180 0.000 1.295 24 F HN -0.317 7.866 8.300 -0.194 0.000 0.440 25 F N 1.577 121.551 119.950 0.041 0.000 2.391 25 F HA 0.297 4.703 4.527 -0.201 0.000 0.359 25 F C -1.265 174.591 175.800 0.093 0.000 1.122 25 F CA -1.632 56.336 58.000 -0.053 0.000 1.120 25 F CB 0.402 39.392 39.000 -0.017 0.000 1.142 25 F HN -0.224 7.293 8.300 -1.305 0.000 0.483 26 Y N 7.563 127.869 120.300 0.010 0.000 2.369 26 Y HA 0.145 4.788 4.550 0.154 0.000 0.337 26 Y C -1.080 174.872 175.900 0.086 0.000 0.961 26 Y CA -0.579 57.580 58.100 0.098 0.000 1.186 26 Y CB 0.942 39.468 38.460 0.109 0.000 1.139 26 Y HN 0.226 8.550 8.280 0.073 0.000 0.494 27 T N 8.665 123.047 114.554 -0.288 0.000 2.912 27 T HA 0.407 4.715 4.350 -0.069 0.000 0.326 27 T C -1.890 172.594 174.700 -0.360 0.000 1.080 27 T CA -2.710 59.278 62.100 -0.186 0.000 1.000 27 T CB 0.761 69.601 68.868 -0.047 0.000 1.008 27 T HN 0.108 8.127 8.240 -0.367 0.000 0.473 28 P HA -0.035 4.167 4.420 -0.363 0.000 0.231 28 P C -0.554 176.676 177.300 -0.116 0.000 1.168 28 P CA 0.016 62.974 63.100 -0.238 0.000 0.779 28 P CB 0.599 32.273 31.700 -0.043 0.000 0.844 29 K N 0.099 120.458 120.400 -0.069 0.000 2.146 29 K HA -0.096 4.217 4.320 -0.011 0.000 0.220 29 K C -0.461 176.115 176.600 -0.040 0.000 1.227 29 K CA -0.154 56.116 56.287 -0.028 0.000 1.185 29 K CB -1.552 30.945 32.500 -0.004 0.000 1.333 29 K HN -0.195 7.976 8.250 -0.065 0.040 0.242 30 T N 0.000 114.523 114.554 -0.051 0.000 3.816 30 T HA 0.000 4.321 4.350 -0.048 0.000 0.228 30 T CA 0.000 62.074 62.100 -0.043 0.000 1.349 30 T CB 0.000 68.838 68.868 -0.050 0.000 0.612 30 T HN 0.000 8.167 8.240 -0.060 0.036 0.658