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 1qz7_1_B DATA FIRST_RESID 466 DATA SEQUENCE EENPESILDE HVQRVMK 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 466 E HA 0.000 nan 4.350 nan 0.000 0.291 466 E C 0.000 176.601 176.600 0.002 0.000 1.382 466 E CA 0.000 56.401 56.400 0.001 0.000 0.976 466 E CB 0.000 29.701 29.700 0.002 0.000 0.812 467 E N 3.174 123.376 120.200 0.002 0.000 2.366 467 E HA 0.174 4.524 4.350 0.000 0.000 0.266 467 E C 0.097 176.698 176.600 0.003 0.000 1.015 467 E CA -0.022 56.380 56.400 0.003 0.000 0.906 467 E CB 0.234 29.936 29.700 0.004 0.000 0.979 467 E HN 0.116 nan 8.360 nan 0.000 0.443 468 N N 4.725 123.427 118.700 0.003 0.000 2.452 468 N HA -0.007 4.733 4.740 0.000 0.000 0.266 468 N C -1.430 174.081 175.510 0.003 0.000 1.209 468 N CA -1.573 51.479 53.050 0.003 0.000 0.929 468 N CB 0.685 39.174 38.487 0.003 0.000 1.063 468 N HN 0.422 nan 8.380 nan 0.000 0.472 469 P HA -0.109 nan 4.420 nan 0.000 0.261 469 P C 0.060 177.360 177.300 0.000 0.000 1.288 469 P CA 1.023 64.123 63.100 -0.001 0.000 0.751 469 P CB 0.099 31.797 31.700 -0.003 0.000 1.103 470 E N 0.108 120.310 120.200 0.003 0.000 2.473 470 E HA -0.015 4.335 4.350 0.000 0.000 0.204 470 E C 1.785 178.392 176.600 0.011 0.000 0.994 470 E CA 0.215 56.618 56.400 0.006 0.000 0.945 470 E CB 0.312 30.015 29.700 0.006 0.000 0.990 470 E HN 0.195 nan 8.360 nan 0.000 0.493 471 S N 0.948 116.655 115.700 0.011 0.000 2.453 471 S HA -0.104 4.366 4.470 0.000 0.000 0.231 471 S C 2.034 176.648 174.600 0.023 0.000 1.005 471 S CA 0.240 58.449 58.200 0.016 0.000 0.949 471 S CB -0.135 63.072 63.200 0.012 0.000 0.774 471 S HN 0.357 nan 8.310 nan 0.000 0.510 472 I N 2.166 122.747 120.570 0.018 0.000 2.179 472 I HA -0.142 4.028 4.170 0.000 0.000 0.242 472 I C 1.986 178.127 176.117 0.041 0.000 1.088 472 I CA 1.537 62.849 61.300 0.020 0.000 1.357 472 I CB -0.788 37.211 38.000 -0.002 0.000 1.051 472 I HN 0.360 nan 8.210 nan 0.000 0.409 473 L N 0.385 121.628 121.223 0.033 0.000 2.023 473 L HA -0.198 4.142 4.340 0.000 0.000 0.205 473 L C 2.286 179.207 176.870 0.084 0.000 1.073 473 L CA 1.695 56.570 54.840 0.058 0.000 0.745 473 L CB -1.068 41.010 42.059 0.031 0.000 0.900 473 L HN 0.130 nan 8.230 nan 0.000 0.435 474 D N -0.090 120.340 120.400 0.050 0.000 2.149 474 D HA -0.244 4.396 4.640 0.000 0.000 0.194 474 D C 2.174 178.499 176.300 0.043 0.000 1.001 474 D CA 1.315 55.338 54.000 0.039 0.000 0.849 474 D CB -0.048 40.767 40.800 0.024 0.000 0.939 474 D HN 0.309 nan 8.370 nan 0.000 0.449 475 E N -0.166 120.066 120.200 0.053 0.000 2.047 475 E HA -0.226 4.124 4.350 0.000 0.000 0.191 475 E C 1.981 178.620 176.600 0.065 0.000 0.987 475 E CA 1.010 57.439 56.400 0.048 0.000 0.799 475 E CB -0.141 29.580 29.700 0.036 0.000 0.752 475 E HN 0.412 nan 8.360 nan 0.000 0.449 476 H N 0.602 119.672 119.070 -0.000 0.000 2.265 476 H HA -0.116 4.440 4.556 -0.000 0.000 0.295 476 H C 2.153 177.481 175.328 -0.000 0.000 1.084 476 H CA 2.516 58.564 56.048 -0.000 0.000 1.261 476 H CB -0.375 29.387 29.762 -0.000 0.000 1.360 476 H HN -0.003 nan 8.280 nan 0.000 0.487 477 V N 0.819 120.751 119.914 0.029 0.000 2.380 477 V HA -0.283 3.837 4.120 0.000 0.000 0.251 477 V C 2.441 178.495 176.094 -0.066 0.000 1.063 477 V CA 2.045 64.325 62.300 -0.034 0.000 1.055 477 V CB -0.522 31.317 31.823 0.027 0.000 0.657 477 V HN 0.538 nan 8.190 nan 0.000 0.455 478 Q N 0.011 119.788 119.800 -0.038 0.000 2.226 478 Q HA -0.188 4.152 4.340 0.000 0.000 0.204 478 Q C 2.414 178.380 176.000 -0.057 0.000 0.975 478 Q CA 1.773 57.555 55.803 -0.035 0.000 0.866 478 Q CB -0.081 28.649 28.738 -0.013 0.000 0.915 478 Q HN 0.817 nan 8.270 nan 0.000 0.440 479 R N -0.850 119.591 120.500 -0.098 0.000 2.164 479 R HA 0.046 4.386 4.340 0.000 0.000 0.198 479 R C 2.301 178.517 176.300 -0.140 0.000 1.028 479 R CA 1.003 57.041 56.100 -0.103 0.000 1.083 479 R CB -0.959 29.290 30.300 -0.085 0.000 1.026 479 R HN 0.081 nan 8.270 nan 0.000 0.514 480 V N -0.526 119.238 119.914 -0.250 0.000 2.332 480 V HA -0.131 3.989 4.120 0.000 0.000 0.248 480 V C 1.708 177.729 176.094 -0.121 0.000 1.055 480 V CA 1.703 63.868 62.300 -0.224 0.000 1.038 480 V CB -0.431 31.175 31.823 -0.360 0.000 0.651 480 V HN 0.344 nan 8.190 nan 0.000 0.450 481 M N 0.220 119.757 119.600 -0.104 0.000 2.334 481 M HA 0.702 5.182 4.480 0.000 0.000 0.219 481 M C 0.665 176.937 176.300 -0.047 0.000 1.796 481 M CA 0.750 56.014 55.300 -0.058 0.000 1.865 481 M CB 0.055 32.630 32.600 -0.042 0.000 1.197 481 M HN 0.313 nan 8.290 nan 0.000 0.904 482 K N 0.000 120.379 120.400 -0.034 0.000 0.000 482 K HA 0.000 4.320 4.320 0.000 0.000 0.000 482 K CA 0.000 56.272 56.287 -0.025 0.000 0.000 482 K CB 0.000 32.490 32.500 -0.016 0.000 0.000 482 K HN 0.000 nan 8.250 nan 0.000 0.000