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 3i22_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 0.000 176.307 176.300 0.011 0.000 1.140 1 M CA 0.000 55.310 55.300 0.016 0.000 0.988 1 M CB 0.000 32.610 32.600 0.016 0.000 1.302 2 K N 1.016 121.421 120.400 0.009 0.000 2.375 2 K HA 0.751 5.071 4.320 0.000 0.000 0.249 2 K C -0.099 176.502 176.600 0.002 0.000 0.942 2 K CA -0.379 55.910 56.287 0.003 0.000 0.806 2 K CB 3.119 35.618 32.500 -0.002 0.000 1.227 2 K HN 0.684 nan 8.250 nan 0.000 0.430 3 V N -0.576 119.338 119.914 0.000 0.000 5.209 3 V HA 0.612 4.732 4.120 0.000 0.000 0.273 3 V C 0.189 176.282 176.094 -0.003 0.000 1.376 3 V CA -0.499 61.800 62.300 -0.000 0.000 0.689 3 V CB -0.110 31.713 31.823 -0.000 0.000 1.297 3 V HN 0.973 nan 8.190 nan 0.000 0.391 4 R N -2.507 117.991 120.500 -0.003 0.000 4.422 4 R HA 0.002 4.342 4.340 0.000 0.000 0.210 4 R C 0.350 176.647 176.300 -0.004 0.000 0.603 4 R CA 0.090 56.188 56.100 -0.005 0.000 0.779 4 R CB -1.564 28.732 30.300 -0.007 0.000 1.326 4 R HN 1.135 nan 8.270 nan 0.000 0.408 5 A N 0.924 123.741 122.820 -0.005 0.000 1.849 5 A HA 0.097 4.417 4.320 0.000 0.000 0.214 5 A C 0.781 178.362 177.584 -0.005 0.000 1.269 5 A CA 1.278 53.313 52.037 -0.004 0.000 0.605 5 A CB -0.382 18.615 19.000 -0.004 0.000 0.937 5 A HN 0.734 nan 8.150 nan 0.000 0.461 6 S N -0.510 115.186 115.700 -0.007 0.000 2.737 6 S HA 0.135 4.605 4.470 0.000 0.000 0.315 6 S C 0.698 175.292 174.600 -0.010 0.000 1.236 6 S CA 0.423 58.618 58.200 -0.009 0.000 1.093 6 S CB 0.512 63.705 63.200 -0.011 0.000 0.832 6 S HN 0.763 nan 8.310 nan 0.000 0.507 7 V N 5.876 125.785 119.914 -0.008 0.000 2.939 7 V HA 0.281 4.401 4.120 0.000 0.000 0.228 7 V C 0.648 176.736 176.094 -0.010 0.000 1.162 7 V CA 1.281 63.576 62.300 -0.008 0.000 1.222 7 V CB -0.833 30.989 31.823 -0.002 0.000 1.053 7 V HN 1.226 nan 8.190 nan 0.000 0.504 8 K N 1.055 121.451 120.400 -0.006 0.000 1.737 8 K HA -0.264 4.056 4.320 0.000 0.000 0.650 8 K C -0.612 175.985 176.600 -0.005 0.000 1.663 8 K CA 1.419 57.703 56.287 -0.006 0.000 1.222 8 K CB -1.157 31.337 32.500 -0.010 0.000 2.057 8 K HN 0.591 nan 8.250 nan 0.000 0.640 9 K N 0.380 120.781 120.400 0.000 0.000 2.098 9 K HA 0.459 4.779 4.320 0.000 0.000 0.258 9 K C 0.561 177.155 176.600 -0.010 0.000 0.973 9 K CA -0.595 55.700 56.287 0.012 0.000 0.898 9 K CB 0.933 33.450 32.500 0.029 0.000 1.057 9 K HN 0.575 nan 8.250 nan 0.000 0.447 10 L N -0.410 120.806 121.223 -0.012 0.000 2.672 10 L HA 0.302 4.642 4.340 0.000 0.000 0.236 10 L C 0.190 177.079 176.870 0.032 0.000 1.092 10 L CA -0.433 54.344 54.840 -0.104 0.000 0.887 10 L CB 0.287 42.065 42.059 -0.469 0.000 1.168 10 L HN 0.937 nan 8.230 nan 0.000 0.502 11 C N -2.078 117.314 119.300 0.155 0.000 3.321 11 C HA 0.334 4.794 4.460 0.000 0.000 0.329 11 C C 1.568 176.611 174.990 0.089 0.000 1.394 11 C CA -1.013 58.092 59.018 0.145 0.000 1.291 11 C CB 1.686 29.558 27.740 0.221 0.000 1.606 11 C HN 0.514 nan 8.230 nan 0.000 0.463 12 R N 0.992 121.525 120.500 0.054 0.000 2.285 12 R HA -0.043 4.297 4.340 0.000 0.000 0.213 12 R C 0.927 177.242 176.300 0.026 0.000 1.068 12 R CA 1.886 58.006 56.100 0.033 0.000 1.004 12 R CB -0.576 29.736 30.300 0.021 0.000 0.873 12 R HN 0.824 nan 8.270 nan 0.000 0.467 13 N N 0.169 118.885 118.700 0.026 0.000 2.295 13 N HA 0.090 4.830 4.740 0.000 0.000 0.221 13 N C -0.732 174.786 175.510 0.014 0.000 1.129 13 N CA -0.598 52.455 53.050 0.004 0.000 0.836 13 N CB 0.369 38.839 38.487 -0.028 0.000 1.040 13 N HN 0.210 nan 8.380 nan 0.000 0.494 14 C N -0.123 119.204 119.300 0.045 0.000 2.325 14 C HA 0.360 4.820 4.460 0.000 0.000 0.370 14 C C 1.485 176.494 174.990 0.032 0.000 1.217 14 C CA -0.493 58.557 59.018 0.054 0.000 2.254 14 C CB 1.922 29.715 27.740 0.088 0.000 2.282 14 C HN 0.436 nan 8.230 nan 0.000 0.564 15 K N 0.108 120.525 120.400 0.028 0.000 2.431 15 K HA 0.448 4.768 4.320 0.000 0.000 0.213 15 K C -0.088 176.522 176.600 0.016 0.000 1.258 15 K CA 0.285 56.583 56.287 0.018 0.000 0.845 15 K CB -0.213 32.295 32.500 0.013 0.000 1.498 15 K HN 0.662 nan 8.250 nan 0.000 0.451 16 I N 1.794 122.374 120.570 0.017 0.000 8.455 16 I HA -0.193 3.977 4.170 0.000 0.000 0.126 16 I C -1.365 174.758 176.117 0.009 0.000 1.855 16 I CA 0.635 61.943 61.300 0.013 0.000 2.041 16 I CB -0.582 37.425 38.000 0.011 0.000 3.831 16 I HN 0.164 nan 8.210 nan 0.000 0.170 17 V N 3.083 123.002 119.914 0.008 0.000 2.924 17 V HA 0.399 4.519 4.120 0.000 0.000 0.300 17 V C -0.129 175.968 176.094 0.005 0.000 1.227 17 V CA -1.228 61.076 62.300 0.006 0.000 0.954 17 V CB 1.831 33.658 31.823 0.006 0.000 1.055 17 V HN 0.672 nan 8.190 nan 0.000 0.429 18 K N 2.551 122.954 120.400 0.004 0.000 2.361 18 K HA 0.242 4.562 4.320 0.000 0.000 0.283 18 K C 0.301 176.903 176.600 0.003 0.000 1.078 18 K CA 0.018 56.307 56.287 0.004 0.000 1.041 18 K CB 0.246 32.748 32.500 0.003 0.000 0.932 18 K HN 0.713 nan 8.250 nan 0.000 0.462 19 R N 4.554 125.056 120.500 0.004 0.000 3.752 19 R HA 0.049 4.389 4.340 0.000 0.000 0.291 19 R C -0.711 175.591 176.300 0.003 0.000 1.433 19 R CA 0.052 56.154 56.100 0.003 0.000 1.518 19 R CB -0.035 30.267 30.300 0.004 0.000 1.413 19 R HN 0.910 nan 8.270 nan 0.000 0.676 20 D N -1.428 118.973 120.400 0.002 0.000 3.343 20 D HA -0.133 4.507 4.640 0.000 0.000 0.234 20 D C 0.691 176.992 176.300 0.002 0.000 0.633 20 D CA 1.072 55.073 54.000 0.002 0.000 1.848 20 D CB -1.068 39.733 40.800 0.002 0.000 1.255 20 D HN 0.454 nan 8.370 nan 0.000 0.637 21 G N 0.412 109.214 108.800 0.002 0.000 2.800 21 G HA2 0.354 4.314 3.960 0.000 0.000 0.180 21 G HA3 0.354 4.314 3.960 0.000 0.000 0.180 21 G C 0.186 175.087 174.900 0.002 0.000 1.297 21 G CA 0.727 45.828 45.100 0.002 0.000 0.884 21 G HN 0.570 nan 8.290 nan 0.000 0.869 22 V N 1.161 121.076 119.914 0.002 0.000 2.353 22 V HA 0.510 4.630 4.120 0.000 0.000 0.264 22 V C 0.359 176.455 176.094 0.003 0.000 1.049 22 V CA -1.113 61.189 62.300 0.002 0.000 0.896 22 V CB 0.309 32.133 31.823 0.002 0.000 1.025 22 V HN 0.209 nan 8.190 nan 0.000 0.475 23 I N 5.756 126.328 120.570 0.003 0.000 2.691 23 I HA 0.148 4.318 4.170 0.000 0.000 0.288 23 I C 0.989 177.109 176.117 0.005 0.000 1.143 23 I CA 0.609 61.911 61.300 0.004 0.000 1.364 23 I CB -0.423 37.579 38.000 0.003 0.000 1.435 23 I HN 0.652 nan 8.210 nan 0.000 0.551 24 R N 4.614 125.117 120.500 0.006 0.000 2.674 24 R HA 0.766 5.106 4.340 0.000 0.000 0.266 24 R C -0.884 175.423 176.300 0.011 0.000 1.016 24 R CA -0.912 55.193 56.100 0.008 0.000 1.062 24 R CB 1.979 32.284 30.300 0.008 0.000 1.142 24 R HN 0.285 nan 8.270 nan 0.000 0.517 25 V N 3.177 123.101 119.914 0.015 0.000 2.540 25 V HA 0.412 4.532 4.120 0.000 0.000 0.302 25 V C -0.434 175.676 176.094 0.027 0.000 1.035 25 V CA -0.774 61.540 62.300 0.022 0.000 0.873 25 V CB 1.852 33.692 31.823 0.027 0.000 0.992 25 V HN 0.532 nan 8.190 nan 0.000 0.428 26 I N 3.443 124.029 120.570 0.026 0.000 2.433 26 I HA 0.432 4.602 4.170 0.000 0.000 0.292 26 I C -0.206 175.927 176.117 0.026 0.000 1.001 26 I CA -0.239 61.075 61.300 0.023 0.000 1.119 26 I CB 1.521 39.528 38.000 0.013 0.000 1.289 26 I HN 0.648 nan 8.210 nan 0.000 0.438 27 C N 4.787 124.101 119.300 0.024 0.000 2.379 27 C HA 0.490 4.950 4.460 0.000 0.000 0.323 27 C C 1.474 176.444 174.990 -0.032 0.000 1.262 27 C CA -0.226 58.791 59.018 -0.000 0.000 1.581 27 C CB 1.094 28.838 27.740 0.007 0.000 2.221 27 C HN 0.949 nan 8.230 nan 0.000 0.497 28 S N 3.134 118.807 115.700 -0.045 0.000 2.511 28 S HA 0.171 4.641 4.470 0.000 0.000 0.214 28 S C 1.268 175.827 174.600 -0.067 0.000 0.997 28 S CA 0.529 58.703 58.200 -0.044 0.000 0.908 28 S CB 0.157 63.340 63.200 -0.028 0.000 0.803 28 S HN 0.949 nan 8.310 nan 0.000 0.504 29 A N 1.932 124.685 122.820 -0.112 0.000 1.843 29 A HA 0.278 4.598 4.320 0.000 0.000 0.213 29 A C 1.006 178.493 177.584 -0.162 0.000 1.239 29 A CA 0.529 52.483 52.037 -0.139 0.000 0.606 29 A CB -0.073 18.818 19.000 -0.181 0.000 0.903 29 A HN 0.368 nan 8.150 nan 0.000 0.455 30 E N -0.908 119.126 120.200 -0.277 0.000 2.207 30 E HA 0.356 4.706 4.350 0.000 0.000 0.270 30 E C -2.129 174.405 176.600 -0.111 0.000 0.927 30 E CA -1.911 54.366 56.400 -0.205 0.000 0.799 30 E CB 1.511 31.046 29.700 -0.276 0.000 1.172 30 E HN 0.047 nan 8.360 nan 0.000 0.404 31 P HA 0.017 nan 4.420 nan 0.000 0.225 31 P C 0.936 178.269 177.300 0.054 0.000 1.156 31 P CA 0.850 63.954 63.100 0.007 0.000 0.787 31 P CB 0.457 32.161 31.700 0.006 0.000 0.802 32 K N -0.646 119.810 120.400 0.093 0.000 2.063 32 K HA -0.175 4.145 4.320 0.000 0.000 0.208 32 K C 1.984 178.695 176.600 0.184 0.000 1.048 32 K CA 1.284 57.655 56.287 0.140 0.000 0.928 32 K CB -0.658 31.951 32.500 0.181 0.000 0.713 32 K HN 0.435 nan 8.250 nan 0.000 0.442 33 H N 0.625 119.695 119.070 -0.000 0.000 2.518 33 H HA -0.067 4.489 4.556 -0.000 0.000 0.289 33 H C 0.797 176.125 175.328 -0.000 0.000 1.051 33 H CA 0.229 56.277 56.048 -0.000 0.000 1.280 33 H CB 0.062 29.824 29.762 -0.000 0.000 1.380 33 H HN 0.097 nan 8.280 nan 0.000 0.566 34 K N 2.241 122.715 120.400 0.124 0.000 2.451 34 K HA -0.027 4.293 4.320 0.000 0.000 0.280 34 K C -0.363 176.262 176.600 0.042 0.000 1.020 34 K CA 0.170 56.496 56.287 0.065 0.000 1.008 34 K CB 0.358 32.884 32.500 0.043 0.000 0.917 34 K HN 0.348 nan 8.250 nan 0.000 0.478 35 Q N 3.606 123.423 119.800 0.029 0.000 2.391 35 Q HA 0.378 4.718 4.340 0.000 0.000 0.279 35 Q C -1.316 174.691 176.000 0.011 0.000 1.028 35 Q CA -1.191 54.621 55.803 0.015 0.000 0.836 35 Q CB 1.939 30.681 28.738 0.006 0.000 1.414 35 Q HN 0.525 nan 8.270 nan 0.000 0.397 36 R N 1.088 121.592 120.500 0.007 0.000 2.923 36 R HA 0.398 4.738 4.340 0.000 0.000 0.252 36 R C -1.093 175.209 176.300 0.003 0.000 1.130 36 R CA -0.188 55.915 56.100 0.006 0.000 1.043 36 R CB 1.694 31.997 30.300 0.006 0.000 1.205 36 R HN 0.916 nan 8.270 nan 0.000 0.495 37 Q N -0.068 119.734 119.800 0.003 0.000 3.246 37 Q HA -0.182 4.158 4.340 0.000 0.000 0.025 37 Q C -0.946 175.054 176.000 0.001 0.000 1.717 37 Q CA 1.141 56.945 55.803 0.001 0.000 0.236 37 Q CB -0.597 28.142 28.738 0.001 0.000 0.610 37 Q HN 1.076 nan 8.270 nan 0.000 0.322 38 G N 0.000 108.800 108.800 0.000 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 45.100 45.100 -0.001 0.000 0.000 38 G HN 0.000 nan 8.290 nan 0.000 0.000