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 2pv9_1_C DATA FIRST_RESID 51 DATA SEQUENCE KSSDKPNPRG YPGKFCANDS DTLELP 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 51 K HA 0.000 nan 4.320 nan 0.000 0.191 51 K C 0.000 176.605 176.600 0.008 0.000 0.988 51 K CA 0.000 56.291 56.287 0.007 0.000 0.838 51 K CB 0.000 32.505 32.500 0.009 0.000 1.064 52 S N -0.105 115.601 115.700 0.008 0.000 4.076 52 S HA 0.307 4.773 4.470 -0.008 0.000 0.087 52 S C -0.500 174.106 174.600 0.010 0.000 0.859 52 S CA -0.069 58.136 58.200 0.008 0.000 0.832 52 S CB -0.974 62.231 63.200 0.009 0.000 1.029 52 S HN 0.859 nan 8.310 nan 0.000 0.728 53 S N 0.267 115.973 115.700 0.009 0.000 4.063 53 S HA 0.565 5.031 4.470 -0.008 0.000 0.275 53 S C -1.563 173.042 174.600 0.009 0.000 1.029 53 S CA 0.066 58.272 58.200 0.010 0.000 1.325 53 S CB -0.400 62.807 63.200 0.013 0.000 1.800 53 S HN 1.842 nan 8.310 nan 0.000 0.406 54 D N 1.246 121.652 120.400 0.011 0.000 4.543 54 D HA -0.116 4.520 4.640 -0.008 0.000 0.236 54 D C -0.865 175.442 176.300 0.010 0.000 1.047 54 D CA 0.833 54.840 54.000 0.011 0.000 1.254 54 D CB -1.140 39.666 40.800 0.010 0.000 0.762 54 D HN 0.693 nan 8.370 nan 0.000 0.381 55 K N 1.757 122.164 120.400 0.012 0.000 2.328 55 K HA 0.571 4.886 4.320 -0.008 0.000 0.246 55 K C -1.940 174.669 176.600 0.014 0.000 0.955 55 K CA -1.611 54.683 56.287 0.012 0.000 0.817 55 K CB 1.946 34.453 32.500 0.012 0.000 1.208 55 K HN 0.259 nan 8.250 nan 0.000 0.432 56 P HA 0.099 nan 4.420 nan 0.000 0.270 56 P C -1.135 176.177 177.300 0.019 0.000 1.223 56 P CA -0.385 62.724 63.100 0.015 0.000 0.785 56 P CB 0.422 32.130 31.700 0.012 0.000 0.923 57 N N 2.107 120.820 118.700 0.021 0.000 2.437 57 N HA 0.241 4.976 4.740 -0.008 0.000 0.243 57 N C -1.946 173.581 175.510 0.028 0.000 1.041 57 N CA -1.198 51.869 53.050 0.027 0.000 0.940 57 N CB -0.461 38.043 38.487 0.028 0.000 1.133 57 N HN 0.365 nan 8.380 nan 0.000 0.506 58 P HA 0.156 nan 4.420 nan 0.000 0.272 58 P C 0.247 177.566 177.300 0.033 0.000 1.223 58 P CA -0.283 62.832 63.100 0.025 0.000 0.784 58 P CB 1.617 33.330 31.700 0.021 0.000 0.923 59 R N 1.086 121.603 120.500 0.028 0.000 2.140 59 R HA 0.065 4.400 4.340 -0.008 0.000 0.213 59 R C 1.335 177.662 176.300 0.044 0.000 1.059 59 R CA 0.424 56.548 56.100 0.040 0.000 1.000 59 R CB -0.687 29.632 30.300 0.033 0.000 0.910 59 R HN 0.632 nan 8.270 nan 0.000 0.455 60 G N 3.487 112.291 108.800 0.007 0.000 2.097 60 G HA2 -0.099 3.856 3.960 -0.008 0.000 0.256 60 G HA3 -0.099 3.856 3.960 -0.008 0.000 0.256 60 G C 0.027 174.939 174.900 0.020 0.000 1.082 60 G CA 0.048 45.121 45.100 -0.043 0.000 0.956 60 G HN 0.261 nan 8.290 nan 0.000 0.420 61 Y N 2.231 122.541 120.300 0.016 0.000 2.861 61 Y HA 0.138 4.686 4.550 -0.003 0.000 0.344 61 Y C -0.730 175.188 175.900 0.029 0.000 1.272 61 Y CA -1.986 56.125 58.100 0.019 0.000 1.502 61 Y CB -0.548 37.920 38.460 0.014 0.000 1.333 61 Y HN 0.419 nan 8.280 nan 0.000 0.634 62 P HA -0.158 nan 4.420 nan 0.000 0.260 62 P C 1.285 178.715 177.300 0.218 0.000 1.264 62 P CA 1.326 64.543 63.100 0.196 0.000 0.748 62 P CB -0.776 30.996 31.700 0.120 0.000 1.025 63 G N 0.826 109.794 108.800 0.281 0.000 2.545 63 G HA2 -0.249 3.707 3.960 -0.008 0.000 0.222 63 G HA3 -0.249 3.707 3.960 -0.008 0.000 0.222 63 G C 1.087 176.083 174.900 0.160 0.000 1.126 63 G CA 0.472 45.707 45.100 0.225 0.000 0.754 63 G HN 0.235 nan 8.290 nan 0.000 0.583 64 K N -0.175 120.311 120.400 0.143 0.000 2.150 64 K HA 0.317 4.633 4.320 -0.008 0.000 0.261 64 K C -0.425 176.319 176.600 0.241 0.000 1.127 64 K CA -0.714 55.646 56.287 0.121 0.000 0.989 64 K CB -1.115 31.424 32.500 0.065 0.000 1.475 64 K HN 0.435 nan 8.250 nan 0.000 0.391 65 F N 0.581 120.552 119.950 0.035 0.000 2.384 65 F HA -0.239 4.285 4.527 -0.005 0.000 0.299 65 F C 0.278 176.094 175.800 0.028 0.000 0.831 65 F CA -0.622 57.394 58.000 0.027 0.000 1.848 65 F CB -1.185 37.828 39.000 0.022 0.000 2.168 65 F HN 0.344 nan 8.300 nan 0.000 0.421 66 C N 1.861 121.272 119.300 0.186 0.000 2.507 66 C HA 0.346 4.802 4.460 -0.008 0.000 0.301 66 C C 1.600 176.589 174.990 -0.002 0.000 1.351 66 C CA 1.178 60.230 59.018 0.058 0.000 1.650 66 C CB -1.563 26.218 27.740 0.069 0.000 1.676 66 C HN 0.492 nan 8.230 nan 0.000 0.594 67 A N 1.617 124.435 122.820 -0.003 0.000 2.937 67 A HA 0.482 4.797 4.320 -0.008 0.000 0.338 67 A C 0.009 177.336 177.584 -0.428 0.000 1.273 67 A CA -0.118 51.880 52.037 -0.064 0.000 0.937 67 A CB -0.142 18.950 19.000 0.154 0.000 1.133 67 A HN 0.515 nan 8.150 nan 0.000 0.491 68 N N -0.064 118.415 118.700 -0.369 0.000 2.879 68 N HA 0.365 5.100 4.740 -0.008 0.000 0.329 68 N C -0.947 174.400 175.510 -0.270 0.000 1.337 68 N CA -0.601 52.167 53.050 -0.470 0.000 0.844 68 N CB 0.690 38.944 38.487 -0.390 0.000 1.236 68 N HN 0.426 nan 8.380 nan 0.000 0.601 69 D N -0.340 119.923 120.400 -0.227 0.000 2.312 69 D HA 0.533 5.168 4.640 -0.008 0.000 0.248 69 D C -0.008 176.238 176.300 -0.090 0.000 1.086 69 D CA 0.210 54.129 54.000 -0.134 0.000 0.948 69 D CB 1.598 42.333 40.800 -0.108 0.000 1.162 69 D HN 0.285 nan 8.370 nan 0.000 0.446 70 S N -0.624 115.037 115.700 -0.065 0.000 3.178 70 S HA 0.177 4.642 4.470 -0.008 0.000 0.300 70 S C -2.011 172.567 174.600 -0.036 0.000 1.242 70 S CA -0.580 57.592 58.200 -0.047 0.000 1.291 70 S CB 0.400 63.572 63.200 -0.046 0.000 1.484 70 S HN 0.534 nan 8.310 nan 0.000 0.468 71 D N 0.533 120.916 120.400 -0.029 0.000 2.299 71 D HA 0.500 5.136 4.640 -0.008 0.000 0.243 71 D C 0.085 176.373 176.300 -0.020 0.000 0.982 71 D CA -0.077 53.910 54.000 -0.022 0.000 0.924 71 D CB 1.658 42.447 40.800 -0.018 0.000 1.238 71 D HN 0.460 nan 8.370 nan 0.000 0.484 72 T N 1.832 116.377 114.554 -0.015 0.000 4.612 72 T HA 0.214 4.560 4.350 -0.008 0.000 0.226 72 T C 0.660 175.353 174.700 -0.012 0.000 0.789 72 T CA -0.629 61.463 62.100 -0.013 0.000 0.896 72 T CB -0.966 67.896 68.868 -0.009 0.000 1.419 72 T HN 0.595 nan 8.240 nan 0.000 0.898 73 L N 0.099 121.313 121.223 -0.014 0.000 3.382 73 L HA -0.177 4.159 4.340 -0.008 0.000 0.517 73 L C -0.213 176.651 176.870 -0.011 0.000 1.002 73 L CA 1.077 55.909 54.840 -0.013 0.000 1.175 73 L CB -1.366 40.685 42.059 -0.012 0.000 0.949 73 L HN 0.850 nan 8.230 nan 0.000 0.667 74 E N 4.171 124.364 120.200 -0.011 0.000 2.387 74 E HA 0.524 4.869 4.350 -0.008 0.000 0.220 74 E C -1.575 175.019 176.600 -0.010 0.000 1.177 74 E CA 0.088 56.482 56.400 -0.010 0.000 0.494 74 E CB -0.138 29.557 29.700 -0.008 0.000 0.958 74 E HN 0.655 nan 8.360 nan 0.000 0.421 75 L N 1.089 122.305 121.223 -0.010 0.000 2.794 75 L HA 0.676 5.012 4.340 -0.008 0.000 0.261 75 L C -2.210 174.654 176.870 -0.010 0.000 0.989 75 L CA -1.412 53.422 54.840 -0.010 0.000 0.900 75 L CB 0.505 42.557 42.059 -0.012 0.000 1.473 75 L HN 0.197 nan 8.230 nan 0.000 0.414 76 P HA 0.000 nan 4.420 nan 0.000 0.216 76 P CA 0.000 63.095 63.100 -0.009 0.000 0.800 76 P CB 0.000 31.695 31.700 -0.008 0.000 0.726