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 2l34_1_B DATA FIRST_RESID 1 DATA SEQUENCE CSTVSPGVLA GIVVGDLVLT VLIALAVYFL GRL 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 1 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 1 C C 0.000 174.990 174.990 -0.001 0.000 1.270 1 C CA 0.000 59.018 59.018 -0.000 0.000 1.963 1 C CB 0.000 27.740 27.740 -0.000 0.000 2.134 2 S N 0.632 116.332 115.700 -0.001 0.000 3.011 2 S HA -0.413 4.056 4.470 -0.001 0.000 0.278 2 S C -0.100 174.500 174.600 -0.001 0.000 1.300 2 S CA 1.753 59.953 58.200 -0.001 0.000 1.248 2 S CB -0.957 62.243 63.200 -0.001 0.000 1.517 2 S HN 0.401 8.711 8.310 -0.000 0.000 0.685 3 T N -3.200 111.353 114.554 -0.001 0.000 8.285 3 T HA -0.339 4.011 4.350 -0.001 0.000 0.317 3 T C -0.415 174.285 174.700 -0.001 0.000 2.029 3 T CA 1.691 63.791 62.100 -0.001 0.000 3.092 3 T CB -0.516 68.351 68.868 -0.001 0.000 2.254 3 T HN -0.066 8.126 8.240 -0.001 0.047 1.172 4 V N -4.261 115.652 119.914 -0.001 0.000 5.176 4 V HA -0.460 3.659 4.120 -0.001 0.000 0.252 4 V C -0.525 175.568 176.094 -0.001 0.000 0.665 4 V CA 2.018 64.317 62.300 -0.001 0.000 0.654 4 V CB -1.868 29.954 31.823 -0.001 0.000 0.440 4 V HN -0.347 7.699 8.190 -0.001 0.144 0.806 5 S N 0.407 116.107 115.700 -0.001 0.000 2.630 5 S HA 0.195 4.664 4.470 -0.001 0.000 0.173 5 S C -1.921 172.678 174.600 -0.001 0.000 1.048 5 S CA -1.097 57.102 58.200 -0.001 0.000 1.172 5 S CB 0.540 63.739 63.200 -0.001 0.000 1.638 5 S HN -0.068 8.237 8.310 -0.001 0.005 0.429 6 P HA 0.194 4.613 4.420 -0.001 0.000 0.235 6 P C 0.038 177.338 177.300 -0.001 0.000 1.765 6 P CA -0.261 62.838 63.100 -0.001 0.000 1.034 6 P CB -1.117 30.582 31.700 -0.001 0.000 1.984 7 G N 2.018 110.817 108.800 -0.001 0.000 2.404 7 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.214 7 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.214 7 G C 0.605 175.504 174.900 -0.002 0.000 1.189 7 G CA 1.247 46.346 45.100 -0.002 0.000 0.789 7 G HN 0.392 8.631 8.290 -0.001 0.050 0.533 8 V N 1.440 121.353 119.914 -0.002 0.000 2.287 8 V HA -0.387 3.732 4.120 -0.002 0.000 0.248 8 V C 1.040 177.133 176.094 -0.002 0.000 1.053 8 V CA 2.752 65.051 62.300 -0.002 0.000 1.027 8 V CB -0.116 31.706 31.823 -0.001 0.000 0.646 8 V HN -0.106 8.083 8.190 -0.001 0.000 0.447 9 L N -1.654 119.568 121.223 -0.001 0.000 2.013 9 L HA -0.363 3.977 4.340 -0.001 0.000 0.212 9 L C 2.048 178.917 176.870 -0.002 0.000 1.073 9 L CA 2.948 57.787 54.840 -0.001 0.000 0.753 9 L CB -1.525 40.533 42.059 -0.001 0.000 0.890 9 L HN -0.283 7.946 8.230 -0.001 0.000 0.432 10 A N -3.119 119.700 122.820 -0.002 0.000 2.019 10 A HA -0.234 4.085 4.320 -0.002 0.000 0.219 10 A C 2.162 179.745 177.584 -0.002 0.000 1.164 10 A CA 3.004 55.040 52.037 -0.002 0.000 0.644 10 A CB -0.853 18.146 19.000 -0.002 0.000 0.805 10 A HN -0.335 7.742 8.150 -0.002 0.072 0.449 11 G N -1.190 107.608 108.800 -0.002 0.000 2.408 11 G HA2 -0.242 3.716 3.960 -0.003 0.000 0.217 11 G HA3 -0.242 3.729 3.960 -0.002 -0.012 0.217 11 G C 1.399 176.298 174.900 -0.003 0.000 1.150 11 G CA 1.803 46.902 45.100 -0.003 0.000 0.776 11 G HN -0.327 7.804 8.290 -0.002 0.158 0.542 12 I N 2.926 123.495 120.570 -0.002 0.000 2.233 12 I HA -0.362 3.806 4.170 -0.002 0.000 0.243 12 I C 1.848 177.964 176.117 -0.002 0.000 1.093 12 I CA 2.741 64.040 61.300 -0.002 0.000 1.380 12 I CB 0.025 38.024 38.000 -0.001 0.000 1.067 12 I HN -0.315 7.768 8.210 -0.002 0.125 0.413 13 V N -1.115 118.798 119.914 -0.002 0.000 2.343 13 V HA -0.496 3.623 4.120 -0.002 0.000 0.247 13 V C 1.624 177.716 176.094 -0.003 0.000 1.051 13 V CA 4.431 66.729 62.300 -0.002 0.000 1.036 13 V CB -0.515 31.306 31.823 -0.002 0.000 0.654 13 V HN -0.420 7.769 8.190 -0.002 0.000 0.451 14 V N 1.277 121.188 119.914 -0.004 0.000 2.287 14 V HA -0.456 3.662 4.120 -0.005 0.000 0.248 14 V C 2.233 178.325 176.094 -0.004 0.000 1.053 14 V CA 4.346 66.644 62.300 -0.004 0.000 1.027 14 V CB -0.976 30.844 31.823 -0.004 0.000 0.646 14 V HN -0.319 7.867 8.190 -0.003 0.003 0.447 15 G N -2.533 106.265 108.800 -0.004 0.000 2.448 15 G HA2 -0.396 3.561 3.960 -0.004 0.000 0.219 15 G HA3 -0.396 3.562 3.960 -0.003 0.000 0.219 15 G C 0.760 175.659 174.900 -0.003 0.000 1.127 15 G CA 1.942 47.040 45.100 -0.003 0.000 0.766 15 G HN -0.305 7.907 8.290 -0.003 0.076 0.552 16 D N 2.694 123.093 120.400 -0.003 0.000 2.097 16 D HA -0.178 4.462 4.640 -0.001 0.000 0.197 16 D C 1.989 178.287 176.300 -0.003 0.000 0.984 16 D CA 3.237 57.236 54.000 -0.002 0.000 0.826 16 D CB 0.127 40.926 40.800 -0.002 0.000 0.973 16 D HN -0.341 7.853 8.370 -0.003 0.174 0.460 17 L N -0.685 120.535 121.223 -0.004 0.000 2.083 17 L HA -0.299 4.038 4.340 -0.006 0.000 0.209 17 L C 2.500 179.366 176.870 -0.007 0.000 1.083 17 L CA 3.355 58.191 54.840 -0.006 0.000 0.752 17 L CB -0.172 41.882 42.059 -0.008 0.000 0.899 17 L HN -0.292 7.935 8.230 -0.004 0.000 0.433 18 V N -1.255 118.655 119.914 -0.006 0.000 2.626 18 V HA -0.434 3.680 4.120 -0.008 0.000 0.252 18 V C 2.087 178.179 176.094 -0.004 0.000 1.067 18 V CA 4.173 66.469 62.300 -0.007 0.000 1.081 18 V CB -0.479 31.340 31.823 -0.007 0.000 0.686 18 V HN -0.470 7.639 8.190 -0.006 0.078 0.468 19 L N 0.152 121.374 121.223 -0.002 0.000 2.023 19 L HA -0.359 3.982 4.340 0.001 0.000 0.205 19 L C 1.369 178.242 176.870 0.004 0.000 1.073 19 L CA 3.737 58.577 54.840 0.001 0.000 0.745 19 L CB -0.380 41.680 42.059 0.002 0.000 0.900 19 L HN -0.075 8.016 8.230 -0.002 0.138 0.435 20 T N 1.864 116.419 114.554 0.002 0.000 2.684 20 T HA -0.472 3.883 4.350 0.008 0.000 0.267 20 T C 2.232 176.934 174.700 0.004 0.000 1.036 20 T CA 5.552 67.655 62.100 0.004 0.000 1.148 20 T CB -0.078 68.790 68.868 0.001 0.000 0.863 20 T HN -0.207 8.033 8.240 0.000 0.000 0.436 21 V N 1.178 121.090 119.914 -0.003 0.000 2.515 21 V HA -0.418 3.695 4.120 -0.012 0.000 0.250 21 V C 1.733 177.828 176.094 0.002 0.000 1.058 21 V CA 3.702 65.997 62.300 -0.008 0.000 1.064 21 V CB -0.243 31.571 31.823 -0.016 0.000 0.675 21 V HN -0.290 7.897 8.190 -0.005 0.000 0.461 22 L N 0.881 122.107 121.223 0.004 0.000 1.988 22 L HA -0.259 4.083 4.340 0.003 0.000 0.207 22 L C 1.509 178.391 176.870 0.021 0.000 1.071 22 L CA 3.407 58.252 54.840 0.007 0.000 0.744 22 L CB -0.177 41.883 42.059 0.002 0.000 0.893 22 L HN -0.447 7.672 8.230 0.001 0.112 0.433 23 I N -2.025 118.558 120.570 0.023 0.000 2.353 23 I HA -0.524 3.667 4.170 0.036 0.000 0.248 23 I C 1.604 177.752 176.117 0.053 0.000 1.119 23 I CA 4.054 65.375 61.300 0.034 0.000 1.417 23 I CB -0.705 37.311 38.000 0.027 0.000 1.078 23 I HN -0.298 7.922 8.210 0.017 0.000 0.421 24 A N -0.290 122.558 122.820 0.047 0.000 1.933 24 A HA -0.225 4.139 4.320 0.074 0.000 0.218 24 A C 1.940 179.587 177.584 0.106 0.000 1.175 24 A CA 3.122 55.198 52.037 0.064 0.000 0.628 24 A CB -0.784 18.236 19.000 0.033 0.000 0.814 24 A HN 0.051 8.220 8.150 0.031 0.000 0.444 25 L N -1.179 120.094 121.223 0.083 0.000 2.109 25 L HA -0.235 4.192 4.340 0.146 0.000 0.207 25 L C 1.486 178.474 176.870 0.196 0.000 1.086 25 L CA 2.181 57.096 54.840 0.125 0.000 0.760 25 L CB -0.670 41.423 42.059 0.056 0.000 0.910 25 L HN -0.356 7.788 8.230 0.050 0.116 0.437 26 A N -0.477 122.421 122.820 0.129 0.000 1.865 26 A HA -0.306 4.093 4.320 0.131 0.000 0.217 26 A C 2.131 179.821 177.584 0.176 0.000 1.191 26 A CA 3.476 55.593 52.037 0.133 0.000 0.623 26 A CB -0.943 18.103 19.000 0.076 0.000 0.826 26 A HN -0.142 7.974 8.150 0.089 0.088 0.444 27 V N -4.040 115.960 119.914 0.144 0.000 2.427 27 V HA -0.422 3.753 4.120 0.092 0.000 0.248 27 V C 1.293 177.468 176.094 0.134 0.000 1.051 27 V CA 3.734 66.105 62.300 0.118 0.000 1.048 27 V CB -1.244 30.634 31.823 0.091 0.000 0.666 27 V HN -0.277 7.987 8.190 0.124 0.000 0.456 28 Y N 2.631 122.977 120.300 0.077 0.000 2.145 28 Y HA -0.488 4.083 4.550 0.035 0.000 0.286 28 Y C 1.619 177.569 175.900 0.083 0.000 1.145 28 Y CA 4.446 62.587 58.100 0.068 0.000 1.148 28 Y CB 0.066 38.570 38.460 0.073 0.000 0.981 28 Y HN -0.451 7.930 8.280 0.308 0.084 0.507 29 F N -0.940 119.078 119.950 0.114 0.000 2.102 29 F HA -0.425 4.115 4.527 0.021 0.000 0.298 29 F C 0.883 176.652 175.800 -0.052 0.000 1.105 29 F CA 3.794 61.813 58.000 0.031 0.000 1.239 29 F CB 0.378 39.424 39.000 0.077 0.000 0.991 29 F HN -0.187 8.401 8.300 0.480 0.000 0.474 30 L N -3.358 117.912 121.223 0.079 0.000 2.046 30 L HA -0.349 3.973 4.340 -0.030 0.000 0.208 30 L C 2.351 179.129 176.870 -0.152 0.000 1.077 30 L CA 1.760 56.586 54.840 -0.022 0.000 0.747 30 L CB -0.094 41.999 42.059 0.058 0.000 0.896 30 L HN -0.435 7.929 8.230 0.223 0.000 0.432 31 G N -1.887 106.813 108.800 -0.168 0.000 2.432 31 G HA2 -0.292 3.583 3.960 -0.140 0.000 0.219 31 G HA3 -0.292 3.539 3.960 -0.215 0.000 0.219 31 G C -0.229 174.498 174.900 -0.288 0.000 1.135 31 G CA -0.141 44.836 45.100 -0.205 0.000 0.767 31 G HN 0.118 8.230 8.290 -0.122 0.105 0.550 32 R N -1.101 119.146 120.500 -0.421 0.000 2.728 32 R HA -0.456 3.584 4.340 -0.500 0.000 0.283 32 R C -0.982 175.125 176.300 -0.323 0.000 0.956 32 R CA 0.722 56.570 56.100 -0.420 0.000 0.785 32 R CB -1.563 28.523 30.300 -0.357 0.000 2.035 32 R HN -0.630 7.243 8.270 -0.472 0.114 0.510 33 L N 0.000 120.992 121.223 -0.385 0.000 2.949 33 L HA 0.000 4.199 4.340 -0.236 0.000 0.249 33 L CA 0.000 54.700 54.840 -0.234 0.000 0.813 33 L CB 0.000 41.977 42.059 -0.136 0.000 0.961 33 L HN 0.000 7.879 8.230 -0.584 0.000 0.502