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 3i1r_1_4 DATA FIRST_RESID 1 DATA SEQUENCE MKVRASVKKL cRNCKIVKRD GVIRVIcSAE PKHKQRQG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.308 176.300 0.013 0.000 1.140 1 M CA 0.000 55.307 55.300 0.012 0.000 0.988 1 M CB 0.000 32.608 32.600 0.014 0.000 1.302 2 K N 0.816 121.227 120.400 0.019 0.000 2.270 2 K HA 0.471 4.791 4.320 -0.000 0.000 0.276 2 K C 0.750 177.359 176.600 0.015 0.000 1.023 2 K CA -0.561 55.737 56.287 0.017 0.000 0.955 2 K CB 1.666 34.180 32.500 0.023 0.000 0.975 2 K HN 0.614 nan 8.250 nan 0.000 0.471 3 V N -0.239 119.681 119.914 0.011 0.000 2.521 3 V HA -0.023 4.097 4.120 -0.000 0.000 0.239 3 V C 0.715 176.814 176.094 0.008 0.000 1.053 3 V CA -0.061 62.245 62.300 0.009 0.000 1.073 3 V CB -0.931 30.896 31.823 0.007 0.000 0.746 3 V HN 1.019 nan 8.190 nan 0.000 0.476 4 R N 1.218 121.722 120.500 0.008 0.000 2.561 4 R HA -0.271 4.069 4.340 -0.000 0.000 0.602 4 R C 1.003 177.306 176.300 0.005 0.000 0.888 4 R CA 1.028 57.132 56.100 0.006 0.000 1.678 4 R CB -1.419 28.885 30.300 0.007 0.000 0.672 4 R HN 0.670 nan 8.270 nan 0.000 0.564 5 A N 0.576 123.398 122.820 0.003 0.000 1.997 5 A HA 0.073 4.393 4.320 -0.000 0.000 0.212 5 A C 0.919 178.504 177.584 0.001 0.000 1.178 5 A CA 0.859 52.898 52.037 0.002 0.000 0.698 5 A CB -0.030 18.971 19.000 0.002 0.000 0.842 5 A HN 0.917 nan 8.150 nan 0.000 0.458 6 S N -0.162 115.539 115.700 0.001 0.000 2.508 6 S HA 0.475 4.945 4.470 -0.000 0.000 0.284 6 S C 0.794 175.394 174.600 -0.000 0.000 1.192 6 S CA -0.099 58.101 58.200 -0.000 0.000 1.070 6 S CB 1.554 64.753 63.200 -0.001 0.000 1.004 6 S HN 0.886 nan 8.310 nan 0.000 0.493 7 V N 0.535 120.447 119.914 -0.003 0.000 2.784 7 V HA 0.504 4.624 4.120 -0.000 0.000 0.231 7 V C 0.106 176.194 176.094 -0.010 0.000 1.128 7 V CA -0.102 62.197 62.300 -0.003 0.000 1.178 7 V CB -1.950 29.873 31.823 -0.001 0.000 0.943 7 V HN 1.043 nan 8.190 nan 0.000 0.500 8 K N 0.455 120.846 120.400 -0.016 0.000 5.226 8 K HA -0.130 4.190 4.320 -0.000 0.000 0.572 8 K C -0.937 175.637 176.600 -0.044 0.000 2.579 8 K CA 0.738 57.009 56.287 -0.027 0.000 2.030 8 K CB -0.570 31.913 32.500 -0.028 0.000 2.527 8 K HN 0.655 nan 8.250 nan 0.000 0.150 9 K N 1.716 122.081 120.400 -0.058 0.000 2.098 9 K HA 0.494 4.814 4.320 -0.000 0.000 0.257 9 K C 0.805 177.316 176.600 -0.148 0.000 0.999 9 K CA -0.538 55.695 56.287 -0.090 0.000 0.924 9 K CB 0.414 32.873 32.500 -0.068 0.000 1.028 9 K HN 0.532 nan 8.250 nan 0.000 0.466 10 L N -1.364 119.691 121.223 -0.279 0.000 2.885 10 L HA 0.294 4.634 4.340 -0.000 0.000 0.251 10 L C 0.458 177.118 176.870 -0.349 0.000 1.071 10 L CA -0.445 54.174 54.840 -0.368 0.000 0.956 10 L CB 0.197 41.926 42.059 -0.551 0.000 1.483 10 L HN 0.711 nan 8.230 nan 0.000 0.525 11 c N -0.050 118.330 118.600 -0.367 0.000 2.451 11 c HA 0.498 5.068 4.570 -0.000 0.000 0.391 11 c C 1.882 175.933 174.090 -0.064 0.000 1.286 11 c CA -0.672 55.586 56.329 -0.118 0.000 1.935 11 c CB 1.584 44.117 42.510 0.039 0.000 2.188 11 c HN 0.561 nan 8.230 nan 0.000 0.523 12 R N 0.950 121.438 120.500 -0.020 0.000 2.339 12 R HA 0.055 4.395 4.340 -0.000 0.000 0.199 12 R C 0.854 177.151 176.300 -0.005 0.000 1.018 12 R CA 1.562 57.654 56.100 -0.013 0.000 1.036 12 R CB -0.748 29.550 30.300 -0.004 0.000 0.899 12 R HN 0.781 nan 8.270 nan 0.000 0.473 13 N N -0.011 118.692 118.700 0.006 0.000 2.282 13 N HA 0.052 4.792 4.740 -0.000 0.000 0.185 13 N C -0.135 175.383 175.510 0.014 0.000 1.099 13 N CA -0.077 52.983 53.050 0.016 0.000 0.878 13 N CB 0.263 38.771 38.487 0.034 0.000 0.993 13 N HN 0.063 nan 8.380 nan 0.000 0.481 14 C N 1.778 121.076 119.300 -0.002 0.000 2.641 14 C HA 0.019 4.479 4.460 -0.000 0.000 0.412 14 C C 1.751 176.736 174.990 -0.009 0.000 1.312 14 C CA 0.416 59.427 59.018 -0.012 0.000 1.838 14 C CB 0.285 27.984 27.740 -0.068 0.000 2.682 14 C HN 0.406 nan 8.230 nan 0.000 0.627 15 K N 1.045 121.444 120.400 -0.002 0.000 2.538 15 K HA 0.257 4.577 4.320 -0.000 0.000 0.215 15 K C -0.188 176.411 176.600 -0.003 0.000 1.345 15 K CA -0.034 56.252 56.287 -0.001 0.000 0.985 15 K CB 0.285 32.787 32.500 0.004 0.000 1.116 15 K HN 0.673 nan 8.250 nan 0.000 0.582 16 I N 2.182 122.750 120.570 -0.003 0.000 8.444 16 I HA -0.233 3.937 4.170 -0.000 0.000 0.126 16 I C -1.024 175.092 176.117 -0.001 0.000 1.836 16 I CA 0.656 61.954 61.300 -0.003 0.000 2.074 16 I CB -1.169 36.827 38.000 -0.007 0.000 3.795 16 I HN -0.191 nan 8.210 nan 0.000 0.181 17 V N 6.853 126.767 119.914 0.001 0.000 2.777 17 V HA 0.350 4.470 4.120 -0.000 0.000 0.306 17 V C 0.177 176.272 176.094 0.002 0.000 1.112 17 V CA -0.943 61.358 62.300 0.002 0.000 0.917 17 V CB 2.411 34.237 31.823 0.004 0.000 1.018 17 V HN 0.651 nan 8.190 nan 0.000 0.426 18 K N 4.678 125.079 120.400 0.001 0.000 2.264 18 K HA 0.584 4.904 4.320 -0.000 0.000 0.277 18 K C -0.474 176.127 176.600 0.002 0.000 1.067 18 K CA -0.530 55.758 56.287 0.001 0.000 0.900 18 K CB 0.702 33.202 32.500 0.001 0.000 1.124 18 K HN 0.649 nan 8.250 nan 0.000 0.469 19 R N 3.730 124.231 120.500 0.002 0.000 2.637 19 R HA 0.184 4.524 4.340 -0.000 0.000 0.291 19 R C -0.365 175.937 176.300 0.002 0.000 0.963 19 R CA -0.658 55.444 56.100 0.002 0.000 0.901 19 R CB 1.233 31.535 30.300 0.003 0.000 1.160 19 R HN 0.823 nan 8.270 nan 0.000 0.457 20 D N 0.974 121.375 120.400 0.002 0.000 3.771 20 D HA -0.250 4.390 4.640 -0.000 0.000 0.145 20 D C 0.793 177.094 176.300 0.001 0.000 0.892 20 D CA 2.274 56.276 54.000 0.002 0.000 1.080 20 D CB -0.872 39.929 40.800 0.002 0.000 0.498 20 D HN 0.795 nan 8.370 nan 0.000 0.499 21 G N -0.766 108.035 108.800 0.001 0.000 3.936 21 G HA2 0.493 4.453 3.960 -0.000 0.000 0.296 21 G HA3 0.493 4.453 3.960 -0.000 0.000 0.296 21 G C -0.732 174.169 174.900 0.001 0.000 1.121 21 G CA 0.035 45.136 45.100 0.001 0.000 0.899 21 G HN 0.297 nan 8.290 nan 0.000 0.542 22 V N 1.455 121.370 119.914 0.002 0.000 2.525 22 V HA 0.352 4.472 4.120 -0.000 0.000 0.299 22 V C -0.025 176.071 176.094 0.002 0.000 1.034 22 V CA -0.940 61.361 62.300 0.002 0.000 0.863 22 V CB 1.972 33.797 31.823 0.003 0.000 0.999 22 V HN 0.222 nan 8.190 nan 0.000 0.423 23 I N 5.350 125.921 120.570 0.002 0.000 2.618 23 I HA 0.238 4.408 4.170 -0.000 0.000 0.284 23 I C 0.663 176.782 176.117 0.003 0.000 1.146 23 I CA 0.587 61.888 61.300 0.002 0.000 1.425 23 I CB 0.259 38.259 38.000 0.001 0.000 1.383 23 I HN 0.566 nan 8.210 nan 0.000 0.562 24 R N 4.335 124.837 120.500 0.004 0.000 2.867 24 R HA 0.786 5.126 4.340 -0.000 0.000 0.268 24 R C -1.537 174.768 176.300 0.007 0.000 1.014 24 R CA -0.976 55.129 56.100 0.007 0.000 0.946 24 R CB 2.473 32.777 30.300 0.007 0.000 1.208 24 R HN 0.269 nan 8.270 nan 0.000 0.477 25 V N 3.289 123.210 119.914 0.013 0.000 2.483 25 V HA 0.440 4.560 4.120 -0.000 0.000 0.297 25 V C -0.645 175.465 176.094 0.026 0.000 1.027 25 V CA -0.756 61.553 62.300 0.015 0.000 0.855 25 V CB 1.776 33.608 31.823 0.015 0.000 0.995 25 V HN 0.500 nan 8.190 nan 0.000 0.424 26 I N 3.598 124.182 120.570 0.024 0.000 2.406 26 I HA 0.444 4.614 4.170 -0.000 0.000 0.290 26 I C -0.127 176.016 176.117 0.043 0.000 0.999 26 I CA -0.393 60.926 61.300 0.032 0.000 1.124 26 I CB 1.434 39.447 38.000 0.022 0.000 1.289 26 I HN 0.601 nan 8.210 nan 0.000 0.441 27 c N 4.493 123.135 118.600 0.070 0.000 2.379 27 c HA 0.409 4.979 4.570 -0.000 0.000 0.323 27 c C 1.644 175.770 174.090 0.060 0.000 1.262 27 c CA -0.275 56.107 56.329 0.089 0.000 1.581 27 c CB 1.166 43.798 42.510 0.204 0.000 2.221 27 c HN 0.953 nan 8.230 nan 0.000 0.497 28 S N 2.901 118.629 115.700 0.047 0.000 2.562 28 S HA 0.096 4.566 4.470 -0.000 0.000 0.221 28 S C 1.028 175.644 174.600 0.028 0.000 0.975 28 S CA 0.726 58.943 58.200 0.030 0.000 0.918 28 S CB 0.106 63.319 63.200 0.022 0.000 0.772 28 S HN 0.987 nan 8.310 nan 0.000 0.531 29 A N 0.557 123.403 122.820 0.043 0.000 2.026 29 A HA 0.507 4.827 4.320 -0.000 0.000 0.198 29 A C 0.572 178.160 177.584 0.007 0.000 1.390 29 A CA 0.087 52.143 52.037 0.032 0.000 0.915 29 A CB 0.406 19.436 19.000 0.049 0.000 0.974 29 A HN 0.349 nan 8.150 nan 0.000 0.477 30 E N -0.141 120.062 120.200 0.005 0.000 2.325 30 E HA 0.466 4.816 4.350 -0.000 0.000 0.248 30 E C -2.441 174.059 176.600 -0.166 0.000 0.912 30 E CA -2.400 53.914 56.400 -0.144 0.000 0.782 30 E CB 1.664 31.149 29.700 -0.357 0.000 1.264 30 E HN -0.003 nan 8.360 nan 0.000 0.417 31 P HA -0.197 nan 4.420 nan 0.000 0.216 31 P C 0.495 177.746 177.300 -0.082 0.000 1.153 31 P CA 1.401 64.462 63.100 -0.065 0.000 0.858 31 P CB 0.266 31.934 31.700 -0.053 0.000 0.789 32 K N -1.504 118.803 120.400 -0.156 0.000 2.442 32 K HA -0.192 4.128 4.320 -0.000 0.000 0.200 32 K C 1.676 178.243 176.600 -0.055 0.000 1.045 32 K CA 1.202 57.411 56.287 -0.129 0.000 0.937 32 K CB -0.654 31.740 32.500 -0.176 0.000 0.757 32 K HN 0.504 nan 8.250 nan 0.000 0.474 33 H N 0.086 119.156 119.070 -0.000 0.000 2.544 33 H HA 0.059 4.615 4.556 -0.000 0.000 0.269 33 H C 0.406 175.734 175.328 -0.000 0.000 0.970 33 H CA -0.254 55.794 56.048 -0.000 0.000 1.219 33 H CB 0.394 30.156 29.762 -0.000 0.000 1.421 33 H HN -0.021 nan 8.280 nan 0.000 0.555 34 K N 2.255 122.716 120.400 0.102 0.000 2.436 34 K HA -0.022 4.298 4.320 -0.000 0.000 0.282 34 K C -0.668 175.959 176.600 0.046 0.000 1.044 34 K CA 0.352 56.675 56.287 0.060 0.000 1.028 34 K CB 0.380 32.900 32.500 0.033 0.000 0.919 34 K HN 0.307 nan 8.250 nan 0.000 0.474 35 Q N 3.067 122.889 119.800 0.036 0.000 2.451 35 Q HA 0.469 4.809 4.340 -0.000 0.000 0.281 35 Q C -0.744 175.266 176.000 0.017 0.000 1.099 35 Q CA -1.116 54.703 55.803 0.026 0.000 0.806 35 Q CB 2.643 31.396 28.738 0.025 0.000 1.419 35 Q HN 0.524 nan 8.270 nan 0.000 0.427 36 R N 0.148 120.656 120.500 0.013 0.000 3.121 36 R HA 0.239 4.579 4.340 -0.000 0.000 0.242 36 R C -1.006 175.298 176.300 0.007 0.000 1.402 36 R CA -0.524 55.582 56.100 0.009 0.000 1.042 36 R CB 1.287 31.592 30.300 0.008 0.000 1.410 36 R HN 0.798 nan 8.270 nan 0.000 0.494 37 Q N 0.080 119.883 119.800 0.005 0.000 2.437 37 Q HA -0.157 4.183 4.340 -0.000 0.000 0.354 37 Q C -0.845 175.157 176.000 0.003 0.000 1.402 37 Q CA 0.659 56.465 55.803 0.004 0.000 1.020 37 Q CB -1.343 27.398 28.738 0.004 0.000 1.220 37 Q HN 0.745 nan 8.270 nan 0.000 0.368 38 G N 0.000 108.802 108.800 0.003 0.000 0.000 38 G HA2 0.000 3.960 3.960 -0.000 0.000 0.000 38 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 38 G CA 0.000 45.101 45.100 0.001 0.000 0.000 38 G HN 0.000 nan 8.290 nan 0.000 0.000