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 2gzd_1_C DATA FIRST_RESID 468 DATA SEQUENCE RRKDTHIREL EDYIDNLLVR VXEETPSILR VPYEP 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 468 R HA 0.000 nan 4.340 nan 0.000 0.208 468 R C 0.000 176.309 176.300 0.015 0.000 0.893 468 R CA 0.000 56.107 56.100 0.011 0.000 0.921 468 R CB 0.000 30.304 30.300 0.007 0.000 0.687 469 R N 1.725 122.235 120.500 0.016 0.000 2.427 469 R HA 0.414 4.755 4.340 0.000 0.000 0.262 469 R C 0.950 177.275 176.300 0.042 0.000 0.943 469 R CA -0.225 55.889 56.100 0.024 0.000 1.081 469 R CB 0.366 30.675 30.300 0.015 0.000 1.166 469 R HN 0.117 nan 8.270 nan 0.000 0.534 470 K N 1.139 121.562 120.400 0.039 0.000 2.062 470 K HA -0.070 4.250 4.320 0.000 0.000 0.205 470 K C 0.882 177.522 176.600 0.066 0.000 1.051 470 K CA 1.387 57.708 56.287 0.058 0.000 0.941 470 K CB 0.019 32.542 32.500 0.038 0.000 0.719 470 K HN 0.119 nan 8.250 nan 0.000 0.440 471 D N 0.346 120.771 120.400 0.041 0.000 2.133 471 D HA -0.156 4.484 4.640 0.000 0.000 0.195 471 D C 1.844 178.166 176.300 0.036 0.000 0.997 471 D CA 1.340 55.358 54.000 0.031 0.000 0.840 471 D CB -0.264 40.548 40.800 0.020 0.000 0.947 471 D HN 0.081 nan 8.370 nan 0.000 0.452 472 T N -1.057 113.525 114.554 0.048 0.000 2.867 472 T HA -0.152 4.199 4.350 0.000 0.000 0.268 472 T C 1.734 176.486 174.700 0.086 0.000 1.057 472 T CA 0.905 63.037 62.100 0.054 0.000 1.136 472 T CB -0.099 68.797 68.868 0.047 0.000 0.874 472 T HN 0.324 nan 8.240 nan 0.000 0.466 473 H N -0.008 119.062 119.070 -0.001 0.000 2.333 473 H HA 0.042 4.598 4.556 0.000 0.000 0.302 473 H C 2.342 177.670 175.328 -0.000 0.000 1.075 473 H CA 1.213 57.259 56.048 -0.004 0.000 1.348 473 H CB -0.132 29.624 29.762 -0.010 0.000 1.393 473 H HN 0.330 nan 8.280 nan 0.000 0.509 474 I N 1.055 121.594 120.570 -0.052 0.000 2.113 474 I HA -0.384 3.786 4.170 0.000 0.000 0.242 474 I C 2.600 178.667 176.117 -0.084 0.000 1.057 474 I CA 1.909 63.158 61.300 -0.085 0.000 1.314 474 I CB -0.183 37.805 38.000 -0.019 0.000 1.022 474 I HN 0.337 nan 8.210 nan 0.000 0.408 475 R N 0.112 120.589 120.500 -0.039 0.000 2.189 475 R HA -0.107 4.233 4.340 0.000 0.000 0.218 475 R C 2.019 178.305 176.300 -0.023 0.000 1.074 475 R CA 0.908 56.995 56.100 -0.022 0.000 0.991 475 R CB -0.301 29.997 30.300 -0.003 0.000 0.883 475 R HN 0.471 nan 8.270 nan 0.000 0.457 476 E N 1.079 121.254 120.200 -0.042 0.000 2.072 476 E HA -0.092 4.258 4.350 0.000 0.000 0.191 476 E C 1.932 178.507 176.600 -0.042 0.000 0.985 476 E CA 0.817 57.202 56.400 -0.025 0.000 0.801 476 E CB 0.052 29.750 29.700 -0.003 0.000 0.750 476 E HN 0.242 nan 8.360 nan 0.000 0.452 477 L N 0.751 121.881 121.223 -0.155 0.000 1.994 477 L HA -0.201 4.139 4.340 0.000 0.000 0.208 477 L C 2.324 179.200 176.870 0.011 0.000 1.071 477 L CA 1.320 56.083 54.840 -0.128 0.000 0.745 477 L CB -0.410 41.496 42.059 -0.254 0.000 0.892 477 L HN 0.140 nan 8.230 nan 0.000 0.431 478 E N 0.116 120.306 120.200 -0.017 0.000 2.097 478 E HA -0.252 4.098 4.350 0.000 0.000 0.196 478 E C 1.731 178.344 176.600 0.022 0.000 1.000 478 E CA 1.584 57.987 56.400 0.004 0.000 0.804 478 E CB -0.105 29.588 29.700 -0.011 0.000 0.740 478 E HN 0.463 nan 8.360 nan 0.000 0.454 479 D N -0.416 120.000 120.400 0.027 0.000 2.178 479 D HA -0.137 4.503 4.640 0.000 0.000 0.202 479 D C 1.575 177.900 176.300 0.043 0.000 0.974 479 D CA 0.684 54.699 54.000 0.025 0.000 0.841 479 D CB -0.250 40.567 40.800 0.027 0.000 0.953 479 D HN 0.232 nan 8.370 nan 0.000 0.478 480 Y N 1.322 121.598 120.300 -0.039 0.000 2.133 480 Y HA -0.157 4.393 4.550 0.000 0.000 0.287 480 Y C 2.115 177.996 175.900 -0.032 0.000 1.134 480 Y CA 1.322 59.402 58.100 -0.033 0.000 1.133 480 Y CB -0.334 38.103 38.460 -0.038 0.000 0.987 480 Y HN -0.135 nan 8.280 nan 0.000 0.502 481 I N 0.578 121.200 120.570 0.088 0.000 2.087 481 I HA -0.430 3.740 4.170 0.000 0.000 0.240 481 I C 2.071 178.128 176.117 -0.099 0.000 1.054 481 I CA 1.910 63.202 61.300 -0.013 0.000 1.311 481 I CB -0.574 37.452 38.000 0.043 0.000 1.024 481 I HN 0.305 nan 8.210 nan 0.000 0.402 482 D N 0.739 121.100 120.400 -0.065 0.000 2.104 482 D HA -0.165 4.475 4.640 0.000 0.000 0.194 482 D C 1.892 178.128 176.300 -0.107 0.000 0.994 482 D CA 1.615 55.574 54.000 -0.069 0.000 0.830 482 D CB -0.640 40.135 40.800 -0.041 0.000 0.959 482 D HN 0.485 nan 8.370 nan 0.000 0.452 483 N N 0.158 118.771 118.700 -0.145 0.000 2.188 483 N HA -0.099 4.641 4.740 0.000 0.000 0.184 483 N C 1.707 177.093 175.510 -0.207 0.000 1.018 483 N CA 0.210 53.167 53.050 -0.155 0.000 0.858 483 N CB -0.058 38.345 38.487 -0.140 0.000 0.989 483 N HN 0.016 nan 8.380 nan 0.000 0.426 484 L N 1.150 122.174 121.223 -0.332 0.000 1.994 484 L HA -0.039 4.301 4.340 0.000 0.000 0.208 484 L C 1.699 178.467 176.870 -0.169 0.000 1.071 484 L CA 1.475 56.125 54.840 -0.316 0.000 0.745 484 L CB -0.670 41.097 42.059 -0.487 0.000 0.892 484 L HN 0.199 nan 8.230 nan 0.000 0.431 485 L N -1.663 119.479 121.223 -0.135 0.000 2.079 485 L HA -0.230 4.111 4.340 0.000 0.000 0.210 485 L C 2.450 179.279 176.870 -0.067 0.000 1.081 485 L CA 1.035 55.824 54.840 -0.084 0.000 0.752 485 L CB -0.715 41.305 42.059 -0.065 0.000 0.896 485 L HN 0.134 nan 8.230 nan 0.000 0.433 486 V N -0.076 119.795 119.914 -0.071 0.000 2.282 486 V HA -0.344 3.776 4.120 0.000 0.000 0.249 486 V C 2.647 178.711 176.094 -0.049 0.000 1.057 486 V CA 1.976 64.244 62.300 -0.054 0.000 1.032 486 V CB -0.643 31.148 31.823 -0.054 0.000 0.645 486 V HN 0.440 nan 8.190 nan 0.000 0.447 487 R N -0.668 119.795 120.500 -0.062 0.000 2.073 487 R HA -0.007 4.333 4.340 0.000 0.000 0.229 487 R C 1.176 177.451 176.300 -0.042 0.000 1.120 487 R CA 0.526 56.595 56.100 -0.051 0.000 0.967 487 R CB -0.370 29.892 30.300 -0.063 0.000 0.862 487 R HN 0.379 nan 8.270 nan 0.000 0.436 491 E N 0.542 120.737 120.200 -0.010 0.000 2.228 491 E HA 0.106 4.457 4.350 0.000 0.000 0.197 491 E C 0.316 176.918 176.600 0.002 0.000 0.909 491 E CA 1.052 57.449 56.400 -0.005 0.000 0.911 491 E CB 1.014 30.710 29.700 -0.008 0.000 0.887 491 E HN -0.028 nan 8.360 nan 0.000 0.481 492 T N 2.307 116.863 114.554 0.003 0.000 3.816 492 T HA 0.158 4.509 4.350 0.000 0.000 0.232 492 T C -2.284 172.426 174.700 0.017 0.000 1.125 492 T CA -0.885 61.224 62.100 0.015 0.000 1.609 492 T CB 1.433 70.314 68.868 0.022 0.000 0.805 492 T HN -0.053 nan 8.240 nan 0.000 0.647 493 P HA -0.142 nan 4.420 nan 0.000 0.222 493 P C 1.891 179.209 177.300 0.030 0.000 1.147 493 P CA 0.951 64.058 63.100 0.012 0.000 0.790 493 P CB 0.024 31.730 31.700 0.009 0.000 0.780 494 S N 0.965 116.694 115.700 0.049 0.000 2.419 494 S HA -0.197 4.273 4.470 0.000 0.000 0.235 494 S C 2.031 176.718 174.600 0.144 0.000 1.019 494 S CA 1.283 59.532 58.200 0.082 0.000 0.982 494 S CB -1.816 61.431 63.200 0.078 0.000 0.789 494 S HN 0.368 nan 8.310 nan 0.000 0.490 495 I N -0.739 119.899 120.570 0.113 0.000 2.756 495 I HA 0.061 4.231 4.170 0.000 0.000 0.262 495 I C 1.478 177.567 176.117 -0.047 0.000 1.225 495 I CA 1.148 62.478 61.300 0.050 0.000 1.472 495 I CB -0.352 37.599 38.000 -0.082 0.000 1.094 495 I HN 0.234 nan 8.210 nan 0.000 0.454 496 L N 0.938 122.162 121.223 0.002 0.000 2.611 496 L HA 0.260 4.600 4.340 0.000 0.000 0.229 496 L C 1.128 178.016 176.870 0.031 0.000 1.137 496 L CA -0.252 54.584 54.840 -0.008 0.000 0.901 496 L CB -0.584 41.468 42.059 -0.012 0.000 1.098 496 L HN 0.201 nan 8.230 nan 0.000 0.456 497 R N 1.132 121.682 120.500 0.082 0.000 2.389 497 R HA 0.343 4.683 4.340 0.000 0.000 0.295 497 R C -0.856 175.501 176.300 0.096 0.000 1.075 497 R CA -0.184 55.966 56.100 0.084 0.000 1.005 497 R CB 0.929 31.284 30.300 0.090 0.000 0.987 497 R HN -0.108 nan 8.270 nan 0.000 0.452 498 V N 7.517 127.468 119.914 0.061 0.000 2.370 498 V HA 0.377 4.497 4.120 0.000 0.000 0.279 498 V C -1.463 174.659 176.094 0.047 0.000 1.029 498 V CA -1.363 60.972 62.300 0.058 0.000 0.870 498 V CB 0.936 32.781 31.823 0.037 0.000 0.984 498 V HN 0.919 nan 8.190 nan 0.000 0.451 499 P HA 0.335 nan 4.420 nan 0.000 0.281 499 P C -1.508 175.857 177.300 0.107 0.000 1.281 499 P CA -0.637 62.509 63.100 0.077 0.000 0.811 499 P CB 0.993 32.723 31.700 0.050 0.000 1.154 500 Y N 1.156 121.457 120.300 0.002 0.000 2.367 500 Y HA 0.259 4.809 4.550 0.000 0.000 0.342 500 Y C -0.247 175.654 175.900 0.002 0.000 0.979 500 Y CA -0.773 57.328 58.100 0.002 0.000 1.161 500 Y CB 0.779 39.241 38.460 0.003 0.000 1.155 500 Y HN 0.255 nan 8.280 nan 0.000 0.503 501 E N 7.701 127.635 120.200 -0.444 0.000 2.141 501 E HA 0.343 4.693 4.350 0.000 0.000 0.259 501 E C -2.455 173.803 176.600 -0.570 0.000 0.883 501 E CA -1.964 54.133 56.400 -0.505 0.000 0.744 501 E CB 0.640 30.212 29.700 -0.213 0.000 1.150 501 E HN 0.550 nan 8.360 nan 0.000 0.420 502 P HA 0.000 nan 4.420 nan 0.000 0.000 502 P CA 0.000 62.905 63.100 -0.325 0.000 0.000 502 P CB 0.000 31.572 31.700 -0.213 0.000 0.000