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 3gj4_1_B DATA FIRST_RESID 791 DATA SEQUENCE GSWECPVCCV SNKAEDSRCV SCTSEKP 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 791 G HA2 0.000 nan 3.960 nan 0.000 0.244 791 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 791 G C 0.000 175.000 174.900 0.166 0.000 0.946 791 G CA 0.000 45.158 45.100 0.098 0.000 0.502 792 S N 1.260 117.030 115.700 0.117 0.000 2.568 792 S HA 0.488 4.959 4.470 0.000 0.000 0.282 792 S C 0.126 174.830 174.600 0.174 0.000 1.338 792 S CA -0.020 58.235 58.200 0.091 0.000 1.045 792 S CB 0.372 63.563 63.200 -0.014 0.000 0.873 792 S HN 0.866 nan 8.310 nan 0.000 0.516 793 W N 1.577 122.877 121.300 -0.000 0.000 2.915 793 W HA 0.556 5.216 4.660 -0.000 0.000 0.337 793 W C -0.818 175.701 176.519 -0.000 0.000 1.102 793 W CA -0.978 56.367 57.345 -0.000 0.000 1.224 793 W CB 0.483 29.943 29.460 -0.000 0.000 1.416 793 W HN 0.857 nan 8.180 nan 0.000 0.503 794 E N 1.828 122.095 120.200 0.113 0.000 2.313 794 E HA 0.291 4.641 4.350 0.000 0.000 0.276 794 E C -0.503 176.180 176.600 0.138 0.000 1.031 794 E CA -0.378 56.018 56.400 -0.006 0.000 0.857 794 E CB 1.441 31.155 29.700 0.023 0.000 1.040 794 E HN 0.563 nan 8.360 nan 0.000 0.408 795 C N 7.370 126.661 119.300 -0.014 0.000 2.566 795 C HA 0.255 4.715 4.460 0.000 0.000 0.393 795 C C -1.384 173.693 174.990 0.144 0.000 1.309 795 C CA -1.725 57.395 59.018 0.169 0.000 1.801 795 C CB -0.050 27.712 27.740 0.038 0.000 2.493 795 C HN 0.738 nan 8.230 nan 0.000 0.575 796 P HA -0.090 nan 4.420 nan 0.000 0.220 796 P C 1.392 178.736 177.300 0.074 0.000 1.148 796 P CA 1.140 64.303 63.100 0.106 0.000 0.803 796 P CB 0.057 31.815 31.700 0.097 0.000 0.782 797 V N -0.403 119.560 119.914 0.082 0.000 2.379 797 V HA -0.127 3.993 4.120 0.000 0.000 0.243 797 V C 2.394 178.510 176.094 0.036 0.000 1.035 797 V CA 2.088 64.421 62.300 0.055 0.000 1.035 797 V CB -0.997 30.861 31.823 0.059 0.000 0.673 797 V HN 0.299 nan 8.190 nan 0.000 0.457 798 C N -3.345 115.973 119.300 0.031 0.000 3.559 798 C HA 0.409 4.869 4.460 0.000 0.000 0.314 798 C C 1.500 176.487 174.990 -0.007 0.000 1.419 798 C CA -0.181 58.843 59.018 0.009 0.000 1.775 798 C CB -0.639 27.103 27.740 0.003 0.000 2.430 798 C HN 0.625 nan 8.230 nan 0.000 0.686 799 C N 0.221 119.517 119.300 -0.007 0.000 5.102 799 C HA -0.124 4.336 4.460 0.000 0.000 0.236 799 C C 0.604 175.557 174.990 -0.062 0.000 1.316 799 C CA 0.326 59.331 59.018 -0.022 0.000 1.394 799 C CB -3.173 24.559 27.740 -0.014 0.000 1.902 799 C HN 0.676 nan 8.230 nan 0.000 0.644 800 V N 2.804 122.665 119.914 -0.090 0.000 2.655 800 V HA 0.360 4.480 4.120 0.000 0.000 0.300 800 V C 1.005 176.959 176.094 -0.232 0.000 1.044 800 V CA 1.211 63.429 62.300 -0.136 0.000 1.095 800 V CB 1.622 33.366 31.823 -0.132 0.000 0.952 800 V HN 0.693 nan 8.190 nan 0.000 0.485 801 S N 5.899 121.469 115.700 -0.216 0.000 2.528 801 S HA 0.345 4.815 4.470 0.000 0.000 0.277 801 S C -0.226 174.134 174.600 -0.399 0.000 1.297 801 S CA -0.717 57.311 58.200 -0.287 0.000 1.052 801 S CB 0.364 63.460 63.200 -0.174 0.000 0.917 801 S HN 0.764 nan 8.310 nan 0.000 0.492 802 N N 2.011 120.298 118.700 -0.688 0.000 2.457 802 N HA 0.383 5.123 4.740 0.000 0.000 0.290 802 N C -0.703 174.530 175.510 -0.462 0.000 1.232 802 N CA -0.856 51.765 53.050 -0.715 0.000 0.852 802 N CB 1.622 39.322 38.487 -1.311 0.000 1.313 802 N HN 0.621 nan 8.380 nan 0.000 0.522 803 K N 0.214 120.510 120.400 -0.174 0.000 2.098 803 K HA 0.430 4.751 4.320 0.000 0.000 0.244 803 K C 0.780 177.524 176.600 0.241 0.000 1.014 803 K CA -0.554 55.742 56.287 0.014 0.000 0.917 803 K CB 0.700 33.218 32.500 0.031 0.000 1.072 803 K HN 0.553 nan 8.250 nan 0.000 0.477 804 A N 1.052 124.007 122.820 0.225 0.000 2.014 804 A HA -0.111 4.209 4.320 0.000 0.000 0.218 804 A C 1.497 179.189 177.584 0.181 0.000 1.163 804 A CA 1.105 53.293 52.037 0.253 0.000 0.652 804 A CB -0.376 18.712 19.000 0.147 0.000 0.808 804 A HN 0.804 nan 8.150 nan 0.000 0.449 805 E N 0.647 120.930 120.200 0.138 0.000 2.418 805 E HA -0.068 4.282 4.350 0.000 0.000 0.197 805 E C -0.572 176.100 176.600 0.120 0.000 1.026 805 E CA 0.316 56.775 56.400 0.098 0.000 0.862 805 E CB -0.052 29.687 29.700 0.066 0.000 0.799 805 E HN 0.527 nan 8.360 nan 0.000 0.518 806 D N 0.864 121.387 120.400 0.206 0.000 2.317 806 D HA 0.025 4.665 4.640 0.000 0.000 0.234 806 D C 0.590 177.050 176.300 0.266 0.000 1.112 806 D CA 0.011 54.154 54.000 0.238 0.000 0.840 806 D CB 1.655 42.617 40.800 0.269 0.000 1.078 806 D HN -0.028 nan 8.370 nan 0.000 0.486 807 S N 2.447 118.224 115.700 0.127 0.000 2.671 807 S HA 0.035 4.505 4.470 0.000 0.000 0.220 807 S C 0.707 175.327 174.600 0.033 0.000 0.951 807 S CA -0.380 57.831 58.200 0.019 0.000 0.932 807 S CB 0.128 63.325 63.200 -0.005 0.000 0.777 807 S HN 0.625 nan 8.310 nan 0.000 0.508 808 R N -1.058 119.564 120.500 0.204 0.000 2.824 808 R HA 0.242 4.583 4.340 0.000 0.000 0.267 808 R C -1.602 174.921 176.300 0.371 0.000 1.035 808 R CA -0.705 55.548 56.100 0.255 0.000 0.887 808 R CB 0.129 30.500 30.300 0.118 0.000 1.262 808 R HN 0.138 nan 8.270 nan 0.000 0.487 809 C N 3.674 123.206 119.300 0.388 0.000 2.638 809 C HA 0.112 4.572 4.460 0.000 0.000 0.410 809 C C 2.456 177.490 174.990 0.073 0.000 1.404 809 C CA 0.249 59.375 59.018 0.180 0.000 1.651 809 C CB -0.502 27.316 27.740 0.130 0.000 2.495 809 C HN 0.572 nan 8.230 nan 0.000 0.606 810 V N 4.469 124.389 119.914 0.011 0.000 2.688 810 V HA -0.062 4.058 4.120 0.000 0.000 0.256 810 V C 2.057 178.149 176.094 -0.004 0.000 1.084 810 V CA 2.364 64.665 62.300 0.002 0.000 1.103 810 V CB -1.057 30.752 31.823 -0.024 0.000 0.688 810 V HN 0.934 nan 8.190 nan 0.000 0.480 811 S N 0.128 115.819 115.700 -0.016 0.000 2.398 811 S HA -0.085 4.385 4.470 0.000 0.000 0.220 811 S C 1.786 176.390 174.600 0.005 0.000 1.046 811 S CA 0.991 59.183 58.200 -0.013 0.000 0.953 811 S CB -0.118 63.065 63.200 -0.029 0.000 0.856 811 S HN 0.979 nan 8.310 nan 0.000 0.506 812 C N 1.133 120.443 119.300 0.017 0.000 3.038 812 C HA 0.504 4.964 4.460 0.000 0.000 0.279 812 C C 1.539 176.556 174.990 0.044 0.000 1.276 812 C CA 0.854 59.889 59.018 0.028 0.000 1.697 812 C CB -0.605 27.153 27.740 0.030 0.000 2.032 812 C HN 0.917 nan 8.230 nan 0.000 0.636 813 T N -1.451 113.139 114.554 0.059 0.000 6.974 813 T HA -0.277 4.073 4.350 0.000 0.000 0.287 813 T C 0.078 174.832 174.700 0.090 0.000 2.146 813 T CA 1.263 63.405 62.100 0.071 0.000 3.451 813 T CB -2.887 66.009 68.868 0.046 0.000 1.630 813 T HN 1.585 nan 8.240 nan 0.000 1.173 814 S N 0.998 116.763 115.700 0.108 0.000 2.560 814 S HA 0.321 4.791 4.470 0.000 0.000 0.284 814 S C 0.398 175.084 174.600 0.143 0.000 1.327 814 S CA -0.204 58.063 58.200 0.112 0.000 1.055 814 S CB 0.470 63.742 63.200 0.119 0.000 0.868 814 S HN 0.589 nan 8.310 nan 0.000 0.506 815 E N 1.841 122.074 120.200 0.055 0.000 2.436 815 E HA 0.011 4.361 4.350 0.000 0.000 0.262 815 E C -0.054 176.442 176.600 -0.174 0.000 1.063 815 E CA 0.109 56.488 56.400 -0.035 0.000 0.944 815 E CB 0.387 30.049 29.700 -0.064 0.000 0.950 815 E HN 0.537 nan 8.360 nan 0.000 0.444 816 K N 3.385 123.484 120.400 -0.502 0.000 2.297 816 K HA 0.186 4.506 4.320 0.000 0.000 0.286 816 K C -2.190 174.061 176.600 -0.580 0.000 1.053 816 K CA -1.430 54.166 56.287 -1.151 0.000 0.940 816 K CB 0.453 31.964 32.500 -1.648 0.000 1.019 816 K HN 0.132 nan 8.250 nan 0.000 0.475 817 P HA 0.000 nan 4.420 nan 0.000 0.216 817 P CA 0.000 62.975 63.100 -0.208 0.000 0.800 817 P CB 0.000 31.637 31.700 -0.105 0.000 0.726