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 2pg1_1_L DATA FIRST_RESID 110 DATA SEQUENCE IKLGMAKITQ VDFPPREIVT YTKETQTPV 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 110 I HA 0.000 nan 4.170 nan 0.000 0.288 110 I C 0.000 176.116 176.117 -0.001 0.000 1.063 110 I CA 0.000 61.299 61.300 -0.001 0.000 1.566 110 I CB 0.000 37.999 38.000 -0.001 0.000 1.214 111 K N 5.716 126.115 120.400 -0.001 0.000 2.334 111 K HA 0.855 5.175 4.320 0.000 0.000 0.265 111 K C -0.942 175.657 176.600 -0.002 0.000 1.039 111 K CA -0.388 55.898 56.287 -0.001 0.000 0.920 111 K CB 1.060 33.559 32.500 -0.001 0.000 1.160 111 K HN 0.715 nan 8.250 nan 0.000 0.451 112 L N 1.705 122.927 121.223 -0.002 0.000 2.360 112 L HA 0.830 5.170 4.340 0.000 0.000 0.271 112 L C 0.575 177.444 176.870 -0.002 0.000 1.057 112 L CA -0.599 54.240 54.840 -0.002 0.000 0.803 112 L CB 1.724 43.782 42.059 -0.002 0.000 1.207 112 L HN 0.867 nan 8.230 nan 0.000 0.445 113 G N 1.366 110.165 108.800 -0.003 0.000 2.559 113 G HA2 0.453 4.413 3.960 0.000 0.000 0.291 113 G HA3 0.453 4.413 3.960 0.000 0.000 0.291 113 G C -1.353 173.545 174.900 -0.003 0.000 1.424 113 G CA -0.852 44.246 45.100 -0.003 0.000 0.786 113 G HN 0.151 nan 8.290 nan 0.000 0.485 114 M N 0.833 120.431 119.600 -0.004 0.000 2.250 114 M HA 0.598 5.079 4.480 0.000 0.000 0.344 114 M C 0.808 177.105 176.300 -0.005 0.000 1.150 114 M CA -0.654 54.643 55.300 -0.005 0.000 1.147 114 M CB 0.871 33.468 32.600 -0.005 0.000 1.498 114 M HN 0.797 nan 8.290 nan 0.000 0.461 115 A N 3.567 126.384 122.820 -0.006 0.000 2.242 115 A HA 0.524 4.844 4.320 0.000 0.000 0.304 115 A C 0.234 177.813 177.584 -0.007 0.000 1.100 115 A CA -0.666 51.367 52.037 -0.006 0.000 0.860 115 A CB 0.618 19.615 19.000 -0.006 0.000 1.168 115 A HN 0.778 nan 8.150 nan 0.000 0.503 116 K N -0.403 119.993 120.400 -0.007 0.000 2.230 116 K HA 0.336 4.656 4.320 0.000 0.000 0.253 116 K C -0.910 175.683 176.600 -0.011 0.000 1.008 116 K CA 0.245 56.527 56.287 -0.009 0.000 0.910 116 K CB 0.319 32.814 32.500 -0.008 0.000 0.994 116 K HN 0.502 nan 8.250 nan 0.000 0.495 117 I N 1.094 121.656 120.570 -0.013 0.000 2.359 117 I HA 0.133 4.303 4.170 0.000 0.000 0.294 117 I C -0.129 175.976 176.117 -0.020 0.000 0.987 117 I CA -0.378 60.913 61.300 -0.016 0.000 1.225 117 I CB 1.783 39.773 38.000 -0.016 0.000 1.366 117 I HN 0.452 nan 8.210 nan 0.000 0.466 118 T N 5.676 120.215 114.554 -0.025 0.000 2.823 118 T HA 0.503 4.853 4.350 0.000 0.000 0.279 118 T C -0.539 174.135 174.700 -0.044 0.000 0.998 118 T CA -0.782 61.299 62.100 -0.032 0.000 0.994 118 T CB 1.451 70.301 68.868 -0.030 0.000 0.960 118 T HN 0.490 nan 8.240 nan 0.000 0.448 119 Q N 1.385 121.152 119.800 -0.055 0.000 2.359 119 Q HA 0.669 5.009 4.340 0.000 0.000 0.274 119 Q C -1.436 174.496 176.000 -0.113 0.000 1.074 119 Q CA -0.933 54.825 55.803 -0.076 0.000 0.810 119 Q CB 2.958 31.658 28.738 -0.063 0.000 1.342 119 Q HN 0.404 nan 8.270 nan 0.000 0.427 120 V N 1.517 121.330 119.914 -0.169 0.000 2.540 120 V HA 0.402 4.522 4.120 0.000 0.000 0.302 120 V C -1.088 174.799 176.094 -0.344 0.000 1.035 120 V CA -0.601 61.520 62.300 -0.297 0.000 0.873 120 V CB 1.896 33.484 31.823 -0.392 0.000 0.992 120 V HN 0.751 nan 8.190 nan 0.000 0.428 121 D N 3.499 123.678 120.400 -0.367 0.000 2.402 121 D HA 0.367 5.007 4.640 0.000 0.000 0.252 121 D C -1.148 175.068 176.300 -0.140 0.000 1.294 121 D CA -0.222 53.637 54.000 -0.235 0.000 0.948 121 D CB 0.740 41.482 40.800 -0.096 0.000 1.202 121 D HN 0.336 nan 8.370 nan 0.000 0.561 122 F N 3.918 123.868 119.950 -0.000 0.000 2.335 122 F HA 0.388 4.915 4.527 -0.000 0.000 0.365 122 F C -1.503 174.297 175.800 -0.001 0.000 1.122 122 F CA -1.936 56.064 58.000 -0.000 0.000 1.151 122 F CB 1.105 40.105 39.000 0.000 0.000 1.282 122 F HN 0.111 nan 8.300 nan 0.000 0.513 123 P HA 0.094 nan 4.420 nan 0.000 0.272 123 P C -2.381 174.967 177.300 0.079 0.000 1.223 123 P CA -0.959 62.198 63.100 0.095 0.000 0.784 123 P CB -0.058 31.682 31.700 0.068 0.000 0.923 124 P HA 0.227 nan 4.420 nan 0.000 0.271 124 P C -0.643 176.669 177.300 0.021 0.000 1.216 124 P CA 0.060 63.181 63.100 0.035 0.000 0.771 124 P CB 1.053 32.768 31.700 0.025 0.000 0.864 125 R N 1.586 122.092 120.500 0.010 0.000 2.686 125 R HA 0.283 4.623 4.340 0.000 0.000 0.283 125 R C -0.311 175.981 176.300 -0.013 0.000 0.978 125 R CA -0.756 55.343 56.100 -0.002 0.000 0.897 125 R CB 2.081 32.377 30.300 -0.006 0.000 1.192 125 R HN 0.478 nan 8.270 nan 0.000 0.457 126 E N 2.245 122.434 120.200 -0.018 0.000 2.257 126 E HA 0.031 4.382 4.350 0.000 0.000 0.278 126 E C -0.135 176.441 176.600 -0.040 0.000 1.049 126 E CA -0.282 56.101 56.400 -0.028 0.000 0.876 126 E CB 0.834 30.516 29.700 -0.030 0.000 1.035 126 E HN 0.248 nan 8.360 nan 0.000 0.419 127 I N 3.676 124.219 120.570 -0.044 0.000 2.752 127 I HA -0.102 4.068 4.170 0.000 0.000 0.287 127 I C -0.604 175.459 176.117 -0.089 0.000 1.188 127 I CA 0.236 61.503 61.300 -0.055 0.000 1.427 127 I CB 0.734 38.706 38.000 -0.046 0.000 1.365 127 I HN 0.194 nan 8.210 nan 0.000 0.585 128 V N 7.271 127.115 119.914 -0.116 0.000 2.333 128 V HA 0.394 4.514 4.120 0.000 0.000 0.274 128 V C 0.229 176.121 176.094 -0.336 0.000 1.028 128 V CA -0.379 61.788 62.300 -0.221 0.000 0.851 128 V CB 0.641 32.335 31.823 -0.214 0.000 1.000 128 V HN 0.910 nan 8.190 nan 0.000 0.456 129 T N 2.031 116.362 114.554 -0.372 0.000 2.940 129 T HA 0.760 5.110 4.350 0.000 0.000 0.288 129 T C -0.941 173.432 174.700 -0.544 0.000 1.033 129 T CA -0.685 61.212 62.100 -0.338 0.000 1.033 129 T CB 1.552 70.337 68.868 -0.138 0.000 1.079 129 T HN 0.305 nan 8.240 nan 0.000 0.496 130 Y N -0.319 119.978 120.300 -0.005 0.000 2.429 130 Y HA 0.565 5.116 4.550 0.001 0.000 0.342 130 Y C 0.521 176.419 175.900 -0.004 0.000 1.004 130 Y CA -0.948 57.149 58.100 -0.004 0.000 1.075 130 Y CB 2.471 40.929 38.460 -0.005 0.000 1.214 130 Y HN 0.665 nan 8.280 nan 0.000 0.455 131 T N 4.522 119.165 114.554 0.147 0.000 2.809 131 T HA 0.379 4.729 4.350 0.000 0.000 0.296 131 T C -0.413 174.335 174.700 0.079 0.000 1.015 131 T CA -1.048 61.102 62.100 0.082 0.000 0.954 131 T CB 0.361 69.255 68.868 0.043 0.000 0.950 131 T HN 0.272 nan 8.240 nan 0.000 0.450 132 K N 2.614 123.050 120.400 0.060 0.000 2.211 132 K HA 0.541 4.861 4.320 0.000 0.000 0.237 132 K C 0.132 176.747 176.600 0.025 0.000 1.002 132 K CA -0.833 55.477 56.287 0.039 0.000 0.885 132 K CB 1.925 34.441 32.500 0.027 0.000 1.136 132 K HN 0.810 nan 8.250 nan 0.000 0.448 133 E N -0.505 119.705 120.200 0.017 0.000 2.292 133 E HA 0.426 4.776 4.350 0.000 0.000 0.272 133 E C -1.134 175.471 176.600 0.007 0.000 0.881 133 E CA -0.791 55.617 56.400 0.012 0.000 0.754 133 E CB 1.745 31.452 29.700 0.012 0.000 1.201 133 E HN 0.554 nan 8.360 nan 0.000 0.425 134 T N 0.249 114.807 114.554 0.006 0.000 2.916 134 T HA 0.584 4.934 4.350 0.000 0.000 0.292 134 T C -0.642 174.059 174.700 0.002 0.000 1.055 134 T CA -0.863 61.239 62.100 0.003 0.000 1.009 134 T CB 2.014 70.884 68.868 0.002 0.000 1.118 134 T HN 0.459 nan 8.240 nan 0.000 0.497 135 Q N 1.288 121.089 119.800 0.001 0.000 2.284 135 Q HA 0.500 4.841 4.340 0.000 0.000 0.269 135 Q C -0.817 175.183 176.000 0.000 0.000 1.026 135 Q CA -0.434 55.370 55.803 0.001 0.000 0.831 135 Q CB 1.953 30.692 28.738 0.001 0.000 1.322 135 Q HN 1.038 nan 8.270 nan 0.000 0.419 136 T N 2.301 116.855 114.554 0.000 0.000 2.897 136 T HA 0.668 5.018 4.350 0.000 0.000 0.294 136 T C -1.938 172.762 174.700 -0.000 0.000 1.004 136 T CA -1.101 60.999 62.100 -0.000 0.000 1.106 136 T CB 0.576 69.444 68.868 -0.000 0.000 0.949 136 T HN 0.539 nan 8.240 nan 0.000 0.520 137 P HA 0.662 nan 4.420 nan 0.000 0.276 137 P C 0.025 177.324 177.300 -0.001 0.000 1.244 137 P CA -0.217 62.883 63.100 -0.001 0.000 0.801 137 P CB 0.678 32.378 31.700 -0.001 0.000 1.006 138 V N 0.000 119.914 119.914 -0.000 0.000 0.000 138 V HA 0.000 4.120 4.120 0.000 0.000 0.000 138 V CA 0.000 62.300 62.300 -0.000 0.000 0.000 138 V CB 0.000 nan 31.823 nan 0.000 0.000 138 V HN 0.000 nan 8.190 nan 0.000 0.000