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 3dxe_1_D DATA FIRST_RESID 667 DATA SEQUENCE VAPEERHLSK MQQNGYENPT YKFFEQM 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 667 V HA 0.000 nan 4.120 nan 0.000 0.244 667 V C 0.000 176.058 176.094 -0.060 0.000 1.182 667 V CA 0.000 62.275 62.300 -0.042 0.000 1.235 667 V CB 0.000 31.797 31.823 -0.044 0.000 1.184 668 A N 7.873 130.658 122.820 -0.058 0.000 2.492 668 A HA 0.589 4.909 4.320 0.000 0.000 0.236 668 A C -1.682 175.827 177.584 -0.126 0.000 1.078 668 A CA 0.048 52.044 52.037 -0.068 0.000 0.773 668 A CB -0.065 18.908 19.000 -0.045 0.000 1.023 668 A HN 0.758 nan 8.150 nan 0.000 0.504 669 P HA -0.142 nan 4.420 nan 0.000 0.214 669 P C 1.414 178.519 177.300 -0.325 0.000 1.162 669 P CA 1.462 64.391 63.100 -0.285 0.000 0.874 669 P CB 0.015 31.669 31.700 -0.076 0.000 0.784 670 E N 0.139 120.306 120.200 -0.055 0.000 2.086 670 E HA -0.335 4.015 4.350 0.000 0.000 0.205 670 E C 2.071 178.656 176.600 -0.025 0.000 1.027 670 E CA 1.717 58.132 56.400 0.024 0.000 0.830 670 E CB -0.447 29.268 29.700 0.024 0.000 0.751 670 E HN -0.027 nan 8.360 nan 0.000 0.456 671 E N 1.060 121.220 120.200 -0.066 0.000 2.051 671 E HA -0.199 4.151 4.350 0.000 0.000 0.192 671 E C 2.144 178.699 176.600 -0.075 0.000 0.991 671 E CA 1.632 58.000 56.400 -0.054 0.000 0.799 671 E CB -0.382 29.290 29.700 -0.048 0.000 0.748 671 E HN 0.300 nan 8.360 nan 0.000 0.449 672 R N -0.785 119.620 120.500 -0.159 0.000 2.073 672 R HA -0.168 4.172 4.340 0.000 0.000 0.234 672 R C 2.442 178.696 176.300 -0.075 0.000 1.134 672 R CA 1.683 57.692 56.100 -0.151 0.000 0.952 672 R CB -0.401 29.762 30.300 -0.229 0.000 0.850 672 R HN 0.374 nan 8.270 nan 0.000 0.433 673 H N 0.419 119.486 119.070 -0.006 0.000 2.319 673 H HA -0.170 4.386 4.556 -0.000 0.000 0.299 673 H C 2.063 177.386 175.328 -0.008 0.000 1.092 673 H CA 1.371 57.413 56.048 -0.011 0.000 1.302 673 H CB -0.506 29.244 29.762 -0.021 0.000 1.373 673 H HN 0.157 nan 8.280 nan 0.000 0.497 674 L N 0.893 122.180 121.223 0.107 0.000 2.012 674 L HA -0.171 4.169 4.340 0.000 0.000 0.210 674 L C 2.390 179.284 176.870 0.040 0.000 1.073 674 L CA 1.575 56.449 54.840 0.056 0.000 0.748 674 L CB -0.798 41.280 42.059 0.032 0.000 0.891 674 L HN 0.099 nan 8.230 nan 0.000 0.431 675 S N -0.848 114.868 115.700 0.028 0.000 2.382 675 S HA -0.195 4.275 4.470 0.000 0.000 0.228 675 S C 1.888 176.508 174.600 0.034 0.000 1.027 675 S CA 1.277 59.490 58.200 0.022 0.000 0.991 675 S CB -0.251 62.955 63.200 0.009 0.000 0.823 675 S HN 0.422 nan 8.310 nan 0.000 0.469 676 K N 0.626 121.056 120.400 0.049 0.000 2.063 676 K HA 0.007 4.327 4.320 0.000 0.000 0.208 676 K C 2.174 178.812 176.600 0.063 0.000 1.048 676 K CA 1.148 57.472 56.287 0.061 0.000 0.928 676 K CB -0.184 32.368 32.500 0.086 0.000 0.713 676 K HN 0.209 nan 8.250 nan 0.000 0.442 677 M N 1.082 120.718 119.600 0.060 0.000 2.175 677 M HA -0.157 4.323 4.480 0.000 0.000 0.264 677 M C 1.944 178.272 176.300 0.047 0.000 1.063 677 M CA 1.685 57.017 55.300 0.055 0.000 1.119 677 M CB -0.574 32.050 32.600 0.040 0.000 1.377 677 M HN 0.190 nan 8.290 nan 0.000 0.415 678 Q N -0.749 119.073 119.800 0.037 0.000 2.083 678 Q HA -0.171 4.169 4.340 0.000 0.000 0.198 678 Q C 2.055 178.071 176.000 0.028 0.000 0.969 678 Q CA 1.239 57.059 55.803 0.029 0.000 0.838 678 Q CB -0.051 28.700 28.738 0.022 0.000 0.900 678 Q HN 0.617 nan 8.270 nan 0.000 0.436 679 Q N -0.025 119.793 119.800 0.031 0.000 2.096 679 Q HA -0.058 4.282 4.340 0.000 0.000 0.197 679 Q C 0.981 176.999 176.000 0.030 0.000 0.964 679 Q CA 1.251 57.070 55.803 0.027 0.000 0.838 679 Q CB 0.152 28.906 28.738 0.026 0.000 0.906 679 Q HN 0.392 nan 8.270 nan 0.000 0.444 680 N N -1.113 117.611 118.700 0.041 0.000 2.317 680 N HA 0.163 4.903 4.740 0.000 0.000 0.199 680 N C 0.382 175.924 175.510 0.054 0.000 1.145 680 N CA 0.283 53.359 53.050 0.044 0.000 0.882 680 N CB 1.319 39.837 38.487 0.051 0.000 1.113 680 N HN 0.221 nan 8.380 nan 0.000 0.486 681 G N 1.160 110.001 108.800 0.068 0.000 2.598 681 G HA2 -0.336 3.624 3.960 0.000 0.000 0.269 681 G HA3 -0.336 3.624 3.960 0.000 0.000 0.269 681 G C -0.923 174.077 174.900 0.168 0.000 1.289 681 G CA 0.238 45.396 45.100 0.096 0.000 0.926 681 G HN 0.331 nan 8.290 nan 0.000 0.567 682 Y N 1.113 121.416 120.300 0.005 0.000 2.361 682 Y HA 0.573 5.123 4.550 -0.000 0.000 0.328 682 Y C -0.440 175.466 175.900 0.010 0.000 1.044 682 Y CA -0.714 57.391 58.100 0.008 0.000 1.085 682 Y CB 1.354 39.817 38.460 0.004 0.000 1.194 682 Y HN 0.632 nan 8.280 nan 0.000 0.438 683 E N 4.229 124.140 120.200 -0.483 0.000 2.152 683 E HA 0.097 4.447 4.350 0.000 0.000 0.285 683 E C -0.765 175.436 176.600 -0.665 0.000 1.043 683 E CA -0.703 55.455 56.400 -0.404 0.000 0.839 683 E CB 0.576 30.150 29.700 -0.211 0.000 1.069 683 E HN 0.455 nan 8.360 nan 0.000 0.399 684 N N 5.174 123.677 118.700 -0.328 0.000 2.429 684 N HA -0.014 4.727 4.740 0.000 0.000 0.271 684 N C -1.580 173.920 175.510 -0.017 0.000 1.272 684 N CA -1.655 51.319 53.050 -0.126 0.000 0.921 684 N CB 0.738 39.280 38.487 0.091 0.000 1.128 684 N HN 0.272 nan 8.380 nan 0.000 0.481 685 P HA -0.056 nan 4.420 nan 0.000 0.225 685 P C 0.793 178.160 177.300 0.112 0.000 1.156 685 P CA 0.930 64.046 63.100 0.027 0.000 0.787 685 P CB 0.185 31.885 31.700 -0.000 0.000 0.802 686 T N -0.667 113.976 114.554 0.149 0.000 2.720 686 T HA -0.219 4.131 4.350 0.000 0.000 0.268 686 T C 1.688 176.607 174.700 0.366 0.000 1.037 686 T CA 1.330 63.569 62.100 0.231 0.000 1.144 686 T CB -1.154 67.868 68.868 0.257 0.000 0.864 686 T HN 0.076 nan 8.240 nan 0.000 0.444 687 Y N 2.304 122.720 120.300 0.193 0.000 2.097 687 Y HA -0.155 4.395 4.550 0.000 0.000 0.282 687 Y C 2.297 178.287 175.900 0.149 0.000 1.152 687 Y CA 1.370 59.575 58.100 0.175 0.000 1.136 687 Y CB -0.243 38.273 38.460 0.094 0.000 0.975 687 Y HN 0.037 nan 8.280 nan 0.000 0.498 688 K N -0.669 119.777 120.400 0.076 0.000 2.063 688 K HA -0.241 4.079 4.320 0.000 0.000 0.208 688 K C 2.044 178.624 176.600 -0.032 0.000 1.048 688 K CA 1.838 58.103 56.287 -0.037 0.000 0.928 688 K CB -0.751 31.777 32.500 0.046 0.000 0.713 688 K HN 0.364 nan 8.250 nan 0.000 0.442 689 F N 1.180 121.054 119.950 -0.127 0.000 2.065 689 F HA -0.249 4.278 4.527 -0.000 0.000 0.298 689 F C 1.816 177.450 175.800 -0.278 0.000 1.112 689 F CA 1.600 59.463 58.000 -0.230 0.000 1.212 689 F CB -0.400 38.409 39.000 -0.318 0.000 0.975 689 F HN -0.110 nan 8.300 nan 0.000 0.476 690 F N 0.445 120.276 119.950 -0.199 0.000 2.407 690 F HA -0.018 4.509 4.527 0.000 0.000 0.299 690 F C 2.365 177.989 175.800 -0.295 0.000 1.097 690 F CA 1.252 59.072 58.000 -0.300 0.000 1.422 690 F CB -0.838 38.087 39.000 -0.124 0.000 1.067 690 F HN 0.041 nan 8.300 nan 0.000 0.539 691 E N 0.581 120.672 120.200 -0.182 0.000 2.072 691 E HA -0.174 4.176 4.350 0.000 0.000 0.191 691 E C 1.694 178.188 176.600 -0.176 0.000 0.985 691 E CA 1.179 57.420 56.400 -0.266 0.000 0.801 691 E CB -0.274 29.146 29.700 -0.467 0.000 0.750 691 E HN 0.385 nan 8.360 nan 0.000 0.452 692 Q N -0.569 119.127 119.800 -0.173 0.000 2.491 692 Q HA 0.046 4.386 4.340 0.000 0.000 0.214 692 Q C 0.086 175.991 176.000 -0.158 0.000 0.970 692 Q CA 0.264 55.982 55.803 -0.142 0.000 0.960 692 Q CB 0.085 28.753 28.738 -0.118 0.000 0.996 692 Q HN 0.307 nan 8.270 nan 0.000 0.524 693 M N 0.000 119.497 119.600 -0.171 0.000 2.572 693 M HA 0.000 4.480 4.480 0.000 0.000 0.227 693 M CA 0.000 55.209 55.300 -0.151 0.000 0.988 693 M CB 0.000 32.467 32.600 -0.221 0.000 1.302 693 M HN 0.000 nan 8.290 nan 0.000 0.411