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_D 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 58.015 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 0.323 120.370 119.914 0.221 0.000 2.719 2 V HA -0.218 4.018 4.120 0.194 0.000 0.252 2 V C 0.606 176.721 176.094 0.035 0.000 1.065 2 V CA 1.540 63.925 62.300 0.143 0.000 1.086 2 V CB -0.118 31.781 31.823 0.127 0.000 0.700 2 V HN -0.069 8.262 8.190 0.237 0.000 0.467 3 N N 0.095 118.799 118.700 0.007 0.000 2.094 3 N HA -0.326 4.409 4.740 -0.008 0.000 0.191 3 N C 2.061 177.542 175.510 -0.048 0.000 1.023 3 N CA 3.094 56.133 53.050 -0.018 0.000 0.857 3 N CB -0.544 37.935 38.487 -0.014 0.000 1.013 3 N HN 0.158 8.534 8.380 0.030 0.022 0.426 4 Q N 0.084 119.820 119.800 -0.106 0.000 2.002 4 Q HA -0.360 3.933 4.340 -0.078 0.000 0.204 4 Q C 2.400 178.366 176.000 -0.057 0.000 0.988 4 Q CA 3.736 59.469 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 -0.140 8.032 8.270 -0.156 0.005 0.420 5 H N -1.693 117.297 119.070 -0.133 0.000 2.543 5 H HA -0.218 4.322 4.556 -0.026 0.000 0.286 5 H C 0.404 175.691 175.328 -0.068 0.000 1.037 5 H CA 2.341 58.353 56.048 -0.061 0.000 1.250 5 H CB -0.024 29.722 29.762 -0.027 0.000 1.373 5 H HN -0.146 8.115 8.280 -0.032 0.000 0.580 6 L N -4.336 116.910 121.223 0.038 0.000 2.347 6 L HA 0.067 4.388 4.340 -0.031 0.000 0.196 6 L C 2.014 178.763 176.870 -0.203 0.000 1.072 6 L CA 1.313 56.119 54.840 -0.057 0.000 0.817 6 L CB 0.877 42.914 42.059 -0.036 0.000 1.029 6 L HN -0.838 7.215 8.230 0.023 0.190 0.478 7 C N -1.066 118.147 119.300 -0.144 0.000 2.422 7 C HA -0.164 4.143 4.460 -0.254 0.000 0.279 7 C C 2.620 177.536 174.990 -0.123 0.000 1.305 7 C CA 1.868 60.796 59.018 -0.150 0.000 1.757 7 C CB -1.845 25.868 27.740 -0.046 0.000 1.962 7 C HN 0.881 8.940 8.230 -0.083 0.122 0.499 8 G N 0.548 109.305 108.800 -0.073 0.000 2.485 8 G HA2 -0.417 3.618 3.960 0.124 0.000 0.221 8 G HA3 -0.417 3.596 3.960 0.087 0.000 0.221 8 G C 0.665 175.423 174.900 -0.237 0.000 1.115 8 G CA 2.050 47.145 45.100 -0.009 0.000 0.751 8 G HN 0.215 8.451 8.290 -0.066 0.014 0.567 9 S N 0.653 116.193 115.700 -0.267 0.000 2.402 9 S HA -0.242 4.048 4.470 -0.301 0.000 0.229 9 S C 1.936 176.476 174.600 -0.101 0.000 1.021 9 S CA 2.870 60.915 58.200 -0.259 0.000 0.974 9 S CB 0.151 63.198 63.200 -0.255 0.000 0.800 9 S HN -0.529 7.471 8.310 -0.259 0.154 0.484 10 H N 0.927 119.923 119.070 -0.123 0.000 2.497 10 H HA 0.038 4.534 4.556 -0.101 0.000 0.282 10 H C 1.993 177.254 175.328 -0.111 0.000 1.003 10 H CA 0.734 56.724 56.048 -0.097 0.000 1.307 10 H CB -0.045 29.686 29.762 -0.052 0.000 1.437 10 H HN -0.136 7.863 8.280 -0.226 0.145 0.544 11 L N -1.363 119.868 121.223 0.013 0.000 2.046 11 L HA -0.307 4.040 4.340 0.011 0.000 0.208 11 L C 1.947 178.738 176.870 -0.133 0.000 1.077 11 L CA 3.292 58.127 54.840 -0.009 0.000 0.747 11 L CB -0.645 41.477 42.059 0.105 0.000 0.896 11 L HN -0.278 7.848 8.230 -0.010 0.097 0.432 12 V N -4.402 115.351 119.914 -0.269 0.000 2.407 12 V HA -0.426 3.365 4.120 -0.549 0.000 0.248 12 V C 1.592 177.413 176.094 -0.455 0.000 1.055 12 V CA 3.477 65.516 62.300 -0.434 0.000 1.049 12 V CB -1.499 30.090 31.823 -0.390 0.000 0.662 12 V HN -0.530 7.476 8.190 -0.300 0.004 0.455 13 E N 0.600 120.641 120.200 -0.265 0.000 2.085 13 E HA -0.407 3.802 4.350 -0.235 0.000 0.194 13 E C 2.194 178.881 176.600 0.145 0.000 0.994 13 E CA 3.305 59.667 56.400 -0.064 0.000 0.801 13 E CB -0.463 29.240 29.700 0.005 0.000 0.743 13 E HN -0.587 7.553 8.360 -0.187 0.108 0.453 14 A N -1.101 121.712 122.820 -0.012 0.000 1.929 14 A HA -0.154 4.165 4.320 -0.002 0.000 0.216 14 A C 2.020 179.549 177.584 -0.092 0.000 1.176 14 A CA 2.725 54.745 52.037 -0.029 0.000 0.628 14 A CB -0.573 18.399 19.000 -0.047 0.000 0.816 14 A HN -0.575 7.537 8.150 -0.058 0.003 0.444 15 L N -0.667 120.410 121.223 -0.244 0.000 1.943 15 L HA -0.440 3.711 4.340 -0.315 0.000 0.215 15 L C 1.788 178.413 176.870 -0.408 0.000 1.074 15 L CA 3.457 58.013 54.840 -0.474 0.000 0.759 15 L CB -0.160 41.291 42.059 -1.013 0.000 0.888 15 L HN 0.147 8.143 8.230 -0.264 0.076 0.433 16 Y N -3.842 115.982 120.300 -0.794 0.000 2.574 16 Y HA -0.149 4.244 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 -0.931 56.957 58.100 -0.354 0.000 1.314 16 Y CB -1.422 36.985 38.460 -0.089 0.000 0.991 16 Y HN -0.193 7.725 8.280 -0.603 0.000 0.555 17 L N 0.116 121.267 121.223 -0.121 0.000 2.127 17 L HA -0.232 3.809 4.340 -0.498 0.000 0.203 17 L C 1.483 178.252 176.870 -0.168 0.000 1.080 17 L CA 2.874 57.545 54.840 -0.282 0.000 0.768 17 L CB 0.047 42.019 42.059 -0.144 0.000 0.924 17 L HN -0.827 7.297 8.230 0.128 0.183 0.444 18 V N -0.824 119.020 119.914 -0.116 0.000 2.358 18 V HA -0.415 3.656 4.120 -0.081 0.000 0.246 18 V C 2.159 178.206 176.094 -0.078 0.000 1.047 18 V CA 3.818 66.064 62.300 -0.090 0.000 1.035 18 V CB -0.197 31.577 31.823 -0.082 0.000 0.658 18 V HN 0.072 8.091 8.190 -0.108 0.106 0.452 19 C N -2.745 116.509 119.300 -0.078 0.000 2.432 19 C HA -0.184 4.266 4.460 -0.018 0.000 0.280 19 C C 1.100 176.071 174.990 -0.033 0.000 1.353 19 C CA 2.510 61.511 59.018 -0.028 0.000 1.766 19 C CB -1.615 26.140 27.740 0.025 0.000 1.924 19 C HN 0.292 8.459 8.230 -0.105 0.000 0.509 20 G N 0.457 109.205 108.800 -0.088 0.000 2.846 20 G HA2 -0.480 3.376 3.960 -0.173 0.000 0.317 20 G HA3 -0.480 3.433 3.960 -0.077 0.000 0.317 20 G C 0.046 174.905 174.900 -0.067 0.000 1.210 20 G CA 1.921 46.957 45.100 -0.107 0.000 0.972 20 G HN -0.215 7.771 8.290 -0.126 0.228 0.567 21 E N 3.069 123.257 120.200 -0.020 0.000 2.364 21 E HA 0.058 4.415 4.350 0.012 0.000 0.196 21 E C 1.037 177.672 176.600 0.058 0.000 0.990 21 E CA 0.027 56.435 56.400 0.014 0.000 0.886 21 E CB 0.569 30.274 29.700 0.008 0.000 0.866 21 E HN -0.053 8.295 8.360 -0.020 0.000 0.493 22 R N 0.347 120.883 120.500 0.060 0.000 2.784 22 R HA -0.050 4.339 4.340 0.081 0.000 0.266 22 R C 0.616 177.014 176.300 0.164 0.000 1.044 22 R CA 0.294 56.449 56.100 0.092 0.000 1.151 22 R CB 0.204 30.550 30.300 0.076 0.000 1.037 22 R HN -0.543 7.748 8.270 0.035 0.000 0.478 23 G N -1.015 107.889 108.800 0.173 0.000 2.557 23 G HA2 0.324 4.488 3.960 0.339 0.000 0.302 23 G HA3 0.324 4.363 3.960 0.131 0.000 0.302 23 G C -1.718 173.368 174.900 0.309 0.000 1.311 23 G CA -1.073 44.167 45.100 0.234 0.000 1.030 23 G HN -0.184 8.186 8.290 0.134 0.000 0.509 24 F N -1.695 118.257 119.950 0.003 0.000 2.665 24 F HA 0.224 4.597 4.527 -0.256 0.000 0.308 24 F C -1.914 173.831 175.800 -0.093 0.000 1.112 24 F CA -1.493 56.412 58.000 -0.159 0.000 0.972 24 F CB 1.195 40.086 39.000 -0.181 0.000 1.295 24 F HN -0.317 7.866 8.300 -0.194 0.000 0.440 25 F N 1.608 121.581 119.950 0.039 0.000 2.391 25 F HA 0.296 4.702 4.527 -0.201 0.000 0.359 25 F C -1.268 174.587 175.800 0.092 0.000 1.122 25 F CA -1.633 56.334 58.000 -0.054 0.000 1.120 25 F CB 0.390 39.379 39.000 -0.018 0.000 1.142 25 F HN -0.226 7.292 8.300 -1.303 0.000 0.483 26 Y N 7.547 127.852 120.300 0.009 0.000 2.369 26 Y HA 0.145 4.787 4.550 0.154 0.000 0.337 26 Y C -1.078 174.874 175.900 0.086 0.000 0.961 26 Y CA -0.571 57.588 58.100 0.098 0.000 1.186 26 Y CB 0.966 39.492 38.460 0.110 0.000 1.139 26 Y HN 0.223 8.546 8.280 0.072 0.000 0.494 27 T N 8.661 123.041 114.554 -0.290 0.000 2.912 27 T HA 0.407 4.716 4.350 -0.068 0.000 0.326 27 T C -1.906 172.578 174.700 -0.360 0.000 1.080 27 T CA -2.688 59.300 62.100 -0.186 0.000 1.000 27 T CB 0.775 69.615 68.868 -0.047 0.000 1.008 27 T HN 0.106 8.121 8.240 -0.376 0.000 0.473 28 P HA -0.033 4.169 4.420 -0.363 0.000 0.231 28 P C -0.568 176.663 177.300 -0.115 0.000 1.168 28 P CA 0.008 62.966 63.100 -0.236 0.000 0.779 28 P CB 0.602 32.278 31.700 -0.041 0.000 0.844 29 K N 0.111 120.470 120.400 -0.068 0.000 2.034 29 K HA -0.094 4.219 4.320 -0.011 0.000 0.225 29 K C -0.468 176.109 176.600 -0.040 0.000 1.190 29 K CA -0.157 56.114 56.287 -0.028 0.000 1.152 29 K CB -1.547 30.950 32.500 -0.004 0.000 1.300 29 K HN -0.198 7.973 8.250 -0.065 0.040 0.268 30 T N 0.000 114.524 114.554 -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 8.168 8.240 -0.060 0.036 0.658