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 3gj6_1_B DATA FIRST_RESID 661 DATA SEQUENCE SWQCDTCLLQ NKVTDNKCIA CQAAKL 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 661 S HA 0.000 nan 4.470 nan 0.000 0.327 661 S C 0.000 174.640 174.600 0.067 0.000 1.055 661 S CA 0.000 58.211 58.200 0.019 0.000 1.107 661 S CB 0.000 63.150 63.200 -0.083 0.000 0.593 662 W N 2.200 123.500 121.300 -0.000 0.000 2.367 662 W HA 0.753 5.413 4.660 -0.000 0.000 0.369 662 W C -0.501 176.018 176.519 -0.000 0.000 1.276 662 W CA -0.885 56.460 57.345 -0.000 0.000 1.415 662 W CB 0.489 29.949 29.460 -0.000 0.000 1.306 662 W HN 0.953 nan 8.180 nan 0.000 0.669 663 Q N 0.853 120.777 119.800 0.208 0.000 2.337 663 Q HA 0.364 4.703 4.340 -0.001 0.000 0.270 663 Q C -1.128 174.985 176.000 0.189 0.000 1.043 663 Q CA -0.527 55.297 55.803 0.036 0.000 0.794 663 Q CB 2.630 31.387 28.738 0.031 0.000 1.281 663 Q HN 0.665 nan 8.270 nan 0.000 0.446 664 C N 4.368 123.709 119.300 0.068 0.000 2.555 664 C HA 0.184 4.643 4.460 -0.001 0.000 0.385 664 C C 0.459 175.510 174.990 0.100 0.000 1.296 664 C CA -0.244 58.872 59.018 0.164 0.000 1.757 664 C CB -0.828 26.965 27.740 0.089 0.000 2.445 664 C HN 0.835 nan 8.230 nan 0.000 0.571 665 D N 3.423 123.891 120.400 0.114 0.000 2.332 665 D HA 0.060 4.699 4.640 -0.001 0.000 0.244 665 D C 1.557 177.887 176.300 0.050 0.000 1.136 665 D CA 0.632 54.674 54.000 0.070 0.000 0.884 665 D CB 0.304 41.143 40.800 0.065 0.000 0.906 665 D HN 0.726 nan 8.370 nan 0.000 0.520 666 T N -1.457 113.127 114.554 0.050 0.000 3.056 666 T HA -0.010 4.339 4.350 -0.001 0.000 0.241 666 T C 1.813 176.527 174.700 0.022 0.000 1.006 666 T CA 0.523 62.644 62.100 0.035 0.000 1.115 666 T CB 0.303 69.194 68.868 0.038 0.000 0.939 666 T HN 0.472 nan 8.240 nan 0.000 0.462 667 C N 0.852 120.162 119.300 0.018 0.000 3.559 667 C HA 0.575 5.034 4.460 -0.001 0.000 0.314 667 C C 1.153 176.139 174.990 -0.007 0.000 1.419 667 C CA -0.617 58.403 59.018 0.003 0.000 1.775 667 C CB -0.945 26.794 27.740 -0.002 0.000 2.430 667 C HN 0.553 nan 8.230 nan 0.000 0.686 668 L N -0.747 120.473 121.223 -0.005 0.000 4.800 668 L HA -0.163 4.176 4.340 -0.001 0.000 0.412 668 L C 0.166 177.008 176.870 -0.047 0.000 1.063 668 L CA 0.228 55.059 54.840 -0.015 0.000 1.114 668 L CB -2.028 40.025 42.059 -0.011 0.000 2.089 668 L HN 0.505 nan 8.230 nan 0.000 0.686 669 L N 1.803 122.985 121.223 -0.067 0.000 2.416 669 L HA 0.201 4.541 4.340 -0.001 0.000 0.272 669 L C 0.968 177.723 176.870 -0.191 0.000 1.161 669 L CA 0.798 55.572 54.840 -0.109 0.000 0.845 669 L CB 0.804 42.801 42.059 -0.104 0.000 1.119 669 L HN 0.041 nan 8.230 nan 0.000 0.464 670 Q N 4.805 124.487 119.800 -0.195 0.000 2.423 670 Q HA 0.236 4.575 4.340 -0.001 0.000 0.235 670 Q C -0.670 175.101 176.000 -0.381 0.000 1.100 670 Q CA -0.284 55.357 55.803 -0.271 0.000 0.908 670 Q CB 0.238 28.874 28.738 -0.171 0.000 1.312 670 Q HN 0.654 nan 8.270 nan 0.000 0.497 671 N N 2.207 120.488 118.700 -0.698 0.000 2.476 671 N HA 0.281 5.021 4.740 -0.001 0.000 0.287 671 N C -0.259 174.845 175.510 -0.677 0.000 1.262 671 N CA -0.394 52.213 53.050 -0.739 0.000 0.980 671 N CB 0.842 38.699 38.487 -1.050 0.000 1.163 671 N HN 0.362 nan 8.380 nan 0.000 0.592 672 K N -1.439 118.771 120.400 -0.317 0.000 2.166 672 K HA 0.404 4.723 4.320 -0.001 0.000 0.245 672 K C 1.162 177.980 176.600 0.363 0.000 0.967 672 K CA -0.906 55.362 56.287 -0.031 0.000 0.863 672 K CB 1.244 33.751 32.500 0.011 0.000 1.107 672 K HN 0.234 nan 8.250 nan 0.000 0.436 673 V N -2.195 117.933 119.914 0.358 0.000 2.392 673 V HA -0.281 3.839 4.120 -0.001 0.000 0.249 673 V C 2.383 178.621 176.094 0.240 0.000 1.059 673 V CA 2.145 64.666 62.300 0.369 0.000 1.051 673 V CB -1.493 30.445 31.823 0.191 0.000 0.658 673 V HN 1.071 nan 8.190 nan 0.000 0.455 674 T N -1.850 112.806 114.554 0.171 0.000 2.867 674 T HA -0.132 4.218 4.350 -0.001 0.000 0.268 674 T C 0.739 175.522 174.700 0.138 0.000 1.057 674 T CA 1.072 63.241 62.100 0.114 0.000 1.136 674 T CB -0.813 68.100 68.868 0.076 0.000 0.874 674 T HN 0.520 nan 8.240 nan 0.000 0.466 675 D N 2.815 123.341 120.400 0.209 0.000 2.424 675 D HA 0.158 4.798 4.640 -0.001 0.000 0.244 675 D C 0.873 177.371 176.300 0.329 0.000 1.134 675 D CA 0.017 54.171 54.000 0.257 0.000 0.881 675 D CB 0.961 41.920 40.800 0.265 0.000 1.191 675 D HN 0.610 nan 8.370 nan 0.000 0.445 676 N N 0.980 119.802 118.700 0.202 0.000 2.197 676 N HA 0.005 4.745 4.740 -0.001 0.000 0.201 676 N C 0.091 175.660 175.510 0.098 0.000 1.148 676 N CA 0.014 53.109 53.050 0.074 0.000 0.883 676 N CB 0.456 38.953 38.487 0.016 0.000 1.012 676 N HN 0.438 nan 8.380 nan 0.000 0.507 677 K N -1.542 118.994 120.400 0.227 0.000 2.054 677 K HA 0.569 4.888 4.320 -0.001 0.000 0.248 677 K C -1.272 175.521 176.600 0.321 0.000 1.019 677 K CA -0.956 55.479 56.287 0.246 0.000 0.855 677 K CB 0.856 33.430 32.500 0.123 0.000 1.473 677 K HN -0.093 nan 8.250 nan 0.000 0.483 678 C N 1.028 120.442 119.300 0.190 0.000 2.330 678 C HA 0.441 4.900 4.460 -0.001 0.000 0.344 678 C C 1.420 176.434 174.990 0.040 0.000 1.273 678 C CA -0.887 58.187 59.018 0.092 0.000 1.879 678 C CB -0.643 27.138 27.740 0.067 0.000 2.376 678 C HN 0.800 nan 8.230 nan 0.000 0.534 679 I N 4.364 124.932 120.570 -0.003 0.000 3.646 679 I HA 0.135 4.304 4.170 -0.001 0.000 0.301 679 I C 1.411 177.521 176.117 -0.013 0.000 1.276 679 I CA 1.026 62.323 61.300 -0.006 0.000 1.254 679 I CB 0.087 38.074 38.000 -0.022 0.000 1.020 679 I HN 0.845 nan 8.210 nan 0.000 0.473 680 A N -0.520 122.292 122.820 -0.013 0.000 1.997 680 A HA 0.029 4.348 4.320 -0.001 0.000 0.198 680 A C 1.807 179.390 177.584 -0.001 0.000 1.449 680 A CA 0.560 52.589 52.037 -0.013 0.000 0.908 680 A CB -0.400 18.585 19.000 -0.025 0.000 0.984 680 A HN 0.609 nan 8.150 nan 0.000 0.487 681 C N -2.012 117.292 119.300 0.007 0.000 3.385 681 C HA 0.547 5.007 4.460 -0.001 0.000 0.288 681 C C 0.709 175.712 174.990 0.023 0.000 1.429 681 C CA 0.206 59.232 59.018 0.014 0.000 1.778 681 C CB -1.001 26.747 27.740 0.014 0.000 2.503 681 C HN 0.585 nan 8.230 nan 0.000 0.646 682 Q N 0.095 119.913 119.800 0.030 0.000 2.487 682 Q HA -0.180 4.159 4.340 -0.001 0.000 0.279 682 Q C 0.234 176.262 176.000 0.047 0.000 1.228 682 Q CA 0.766 56.592 55.803 0.038 0.000 0.873 682 Q CB -1.769 26.985 28.738 0.027 0.000 1.260 682 Q HN 0.997 nan 8.270 nan 0.000 0.471 683 A N 0.092 122.950 122.820 0.062 0.000 2.305 683 A HA 0.790 5.109 4.320 -0.001 0.000 0.322 683 A C 0.464 178.107 177.584 0.098 0.000 1.187 683 A CA 0.160 52.239 52.037 0.069 0.000 0.825 683 A CB 0.925 19.965 19.000 0.067 0.000 1.164 683 A HN 0.550 nan 8.150 nan 0.000 0.498 684 A N 2.368 125.228 122.820 0.067 0.000 2.531 684 A HA 0.335 4.655 4.320 -0.001 0.000 0.236 684 A C 0.680 178.295 177.584 0.052 0.000 1.062 684 A CA 0.077 52.143 52.037 0.049 0.000 0.760 684 A CB 0.035 19.043 19.000 0.014 0.000 0.995 684 A HN 0.844 nan 8.150 nan 0.000 0.501 685 K N 3.076 123.462 120.400 -0.023 0.000 2.322 685 K HA 0.323 4.642 4.320 -0.001 0.000 0.283 685 K C -0.157 176.334 176.600 -0.182 0.000 1.042 685 K CA -0.265 55.892 56.287 -0.217 0.000 0.958 685 K CB 0.213 32.295 32.500 -0.698 0.000 0.984 685 K HN 0.681 nan 8.250 nan 0.000 0.473 686 L N 0.000 121.136 121.223 -0.144 0.000 2.949 686 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 686 L CA 0.000 54.781 54.840 -0.098 0.000 0.813 686 L CB 0.000 42.030 42.059 -0.048 0.000 0.961 686 L HN 0.000 nan 8.230 nan 0.000 0.502