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 1vs6_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 0.000 176.319 176.300 0.031 0.000 1.140 1 M CA 0.000 55.316 55.300 0.026 0.000 0.988 1 M CB 0.000 32.609 32.600 0.016 0.000 1.302 2 K N 1.283 121.696 120.400 0.022 0.000 2.097 2 K HA 0.041 4.361 4.320 -0.000 0.000 0.206 2 K C -0.359 176.252 176.600 0.019 0.000 1.049 2 K CA 1.419 57.717 56.287 0.018 0.000 0.933 2 K CB -0.007 32.500 32.500 0.012 0.000 0.717 2 K HN 0.547 nan 8.250 nan 0.000 0.442 3 V N 1.999 121.923 119.914 0.018 0.000 3.683 3 V HA -0.223 3.897 4.120 -0.000 0.000 0.493 3 V C 0.991 177.092 176.094 0.013 0.000 0.682 3 V CA 1.147 63.457 62.300 0.017 0.000 2.008 3 V CB -0.875 30.963 31.823 0.024 0.000 2.427 3 V HN 0.582 nan 8.190 nan 0.000 0.505 4 R N 2.813 123.319 120.500 0.010 0.000 2.275 4 R HA 0.266 4.606 4.340 -0.000 0.000 0.199 4 R C 1.342 177.646 176.300 0.007 0.000 0.989 4 R CA 0.911 57.016 56.100 0.007 0.000 1.016 4 R CB 0.257 30.561 30.300 0.006 0.000 0.918 4 R HN 1.092 nan 8.270 nan 0.000 0.473 5 A N 0.516 123.341 122.820 0.009 0.000 2.264 5 A HA 0.073 4.393 4.320 -0.000 0.000 0.291 5 A C -0.012 177.577 177.584 0.008 0.000 1.253 5 A CA 0.436 52.478 52.037 0.008 0.000 0.865 5 A CB 0.085 19.091 19.000 0.010 0.000 1.129 5 A HN 0.348 nan 8.150 nan 0.000 0.513 6 S N -0.931 114.774 115.700 0.008 0.000 2.112 6 S HA 0.431 4.901 4.470 -0.000 0.000 0.151 6 S C -0.023 174.582 174.600 0.009 0.000 1.723 6 S CA -0.557 57.648 58.200 0.007 0.000 1.263 6 S CB 0.259 63.463 63.200 0.005 0.000 1.194 6 S HN 0.540 nan 8.310 nan 0.000 0.419 7 V N 1.868 121.789 119.914 0.012 0.000 4.635 7 V HA 0.479 4.599 4.120 -0.000 0.000 0.272 7 V C 0.574 176.675 176.094 0.012 0.000 1.265 7 V CA -0.433 61.875 62.300 0.014 0.000 0.747 7 V CB 0.416 32.252 31.823 0.022 0.000 1.246 7 V HN 0.512 nan 8.190 nan 0.000 0.404 8 K N -0.918 119.490 120.400 0.014 0.000 1.850 8 K HA 0.499 4.819 4.320 -0.000 0.000 0.251 8 K C 0.866 177.470 176.600 0.006 0.000 0.971 8 K CA -0.948 55.344 56.287 0.009 0.000 0.853 8 K CB 0.449 32.954 32.500 0.009 0.000 1.870 8 K HN 0.045 nan 8.250 nan 0.000 0.704 9 K N 0.362 120.763 120.400 0.001 0.000 1.973 9 K HA 0.006 4.326 4.320 -0.000 0.000 0.212 9 K C -0.139 176.457 176.600 -0.006 0.000 1.047 9 K CA 0.882 57.163 56.287 -0.009 0.000 0.937 9 K CB -0.503 31.991 32.500 -0.010 0.000 0.721 9 K HN 0.454 nan 8.250 nan 0.000 0.440 10 L N -0.642 120.591 121.223 0.015 0.000 0.762 10 L HA -0.257 4.083 4.340 -0.000 0.000 0.363 10 L C -0.493 176.400 176.870 0.039 0.000 1.004 10 L CA 0.803 55.673 54.840 0.049 0.000 1.223 10 L CB -1.432 40.686 42.059 0.098 0.000 0.295 10 L HN 0.644 nan 8.230 nan 0.000 0.182 11 C N 3.379 122.722 119.300 0.071 0.000 0.168 11 C HA -0.131 4.329 4.460 -0.000 0.000 0.017 11 C C 1.612 176.611 174.990 0.015 0.000 0.171 11 C CA 1.153 60.211 59.018 0.067 0.000 0.499 11 C CB -0.573 27.229 27.740 0.104 0.000 3.212 11 C HN 1.479 nan 8.230 nan 0.000 1.118 12 R N 2.487 122.997 120.500 0.016 0.000 2.057 12 R HA 0.159 4.499 4.340 -0.000 0.000 0.224 12 R C 1.406 177.699 176.300 -0.012 0.000 1.136 12 R CA 2.048 58.149 56.100 0.003 0.000 0.968 12 R CB -0.580 29.725 30.300 0.008 0.000 0.863 12 R HN 0.833 nan 8.270 nan 0.000 0.433 13 N N 0.537 119.229 118.700 -0.013 0.000 2.581 13 N HA 0.072 4.812 4.740 -0.000 0.000 0.230 13 N C -0.857 174.618 175.510 -0.058 0.000 1.310 13 N CA -0.183 52.852 53.050 -0.025 0.000 0.886 13 N CB -0.094 38.386 38.487 -0.012 0.000 1.205 13 N HN 0.123 nan 8.380 nan 0.000 0.488 14 C N 0.655 119.914 119.300 -0.068 0.000 2.441 14 C HA 0.383 4.843 4.460 -0.000 0.000 0.318 14 C C 0.220 175.172 174.990 -0.063 0.000 1.222 14 C CA -1.256 57.703 59.018 -0.099 0.000 1.474 14 C CB 1.208 28.853 27.740 -0.158 0.000 2.125 14 C HN 0.311 nan 8.230 nan 0.000 0.479 15 K N 1.405 121.771 120.400 -0.057 0.000 2.090 15 K HA 0.557 4.877 4.320 -0.000 0.000 0.250 15 K C 0.437 177.015 176.600 -0.036 0.000 1.004 15 K CA -0.478 55.786 56.287 -0.038 0.000 0.919 15 K CB 0.507 32.988 32.500 -0.031 0.000 1.045 15 K HN 0.392 nan 8.250 nan 0.000 0.471 16 I N -0.095 120.461 120.570 -0.025 0.000 2.512 16 I HA -0.011 4.159 4.170 -0.000 0.000 0.247 16 I C -0.270 175.836 176.117 -0.017 0.000 1.094 16 I CA 0.360 61.648 61.300 -0.020 0.000 1.427 16 I CB -0.142 37.849 38.000 -0.014 0.000 1.149 16 I HN 0.274 nan 8.210 nan 0.000 0.438 17 V N 1.145 121.050 119.914 -0.015 0.000 3.620 17 V HA -0.235 3.885 4.120 -0.000 0.000 0.517 17 V C -0.027 176.061 176.094 -0.009 0.000 0.682 17 V CA 0.917 63.210 62.300 -0.012 0.000 2.072 17 V CB -0.786 31.029 31.823 -0.014 0.000 2.489 17 V HN 0.825 nan 8.190 nan 0.000 0.513 18 K N 1.631 122.027 120.400 -0.007 0.000 2.761 18 K HA 0.323 4.643 4.320 -0.000 0.000 0.196 18 K C 0.870 177.467 176.600 -0.005 0.000 1.134 18 K CA 0.205 56.489 56.287 -0.006 0.000 1.082 18 K CB 0.407 32.904 32.500 -0.005 0.000 0.768 18 K HN 0.630 nan 8.250 nan 0.000 0.475 19 R N 1.094 121.591 120.500 -0.005 0.000 2.341 19 R HA -0.087 4.253 4.340 -0.000 0.000 0.213 19 R C -0.090 176.208 176.300 -0.003 0.000 1.082 19 R CA 1.618 57.716 56.100 -0.004 0.000 1.017 19 R CB -0.395 29.903 30.300 -0.004 0.000 0.860 19 R HN 0.532 nan 8.270 nan 0.000 0.473 20 D N -2.870 117.528 120.400 -0.003 0.000 2.599 20 D HA -0.012 4.628 4.640 -0.000 0.000 0.472 20 D C 0.841 177.140 176.300 -0.002 0.000 1.161 20 D CA 0.686 54.685 54.000 -0.002 0.000 1.048 20 D CB -0.172 40.627 40.800 -0.002 0.000 1.602 20 D HN 0.211 nan 8.370 nan 0.000 0.380 21 G N 0.883 109.681 108.800 -0.003 0.000 2.284 21 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.201 21 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.201 21 G C 0.422 175.321 174.900 -0.003 0.000 0.998 21 G CA 0.248 45.347 45.100 -0.002 0.000 0.651 21 G HN 1.094 nan 8.290 nan 0.000 0.489 22 V N 2.124 122.036 119.914 -0.003 0.000 2.707 22 V HA 0.130 4.250 4.120 -0.000 0.000 0.291 22 V C 2.121 178.212 176.094 -0.006 0.000 1.002 22 V CA 0.672 62.969 62.300 -0.004 0.000 1.200 22 V CB -1.083 30.738 31.823 -0.005 0.000 0.854 22 V HN 0.824 nan 8.190 nan 0.000 0.462 23 I N 0.899 121.467 120.570 -0.004 0.000 2.163 23 I HA -0.118 4.052 4.170 -0.000 0.000 0.243 23 I C 1.512 177.622 176.117 -0.012 0.000 1.085 23 I CA 1.159 62.456 61.300 -0.005 0.000 1.347 23 I CB -0.509 37.490 38.000 -0.000 0.000 1.044 23 I HN 0.892 nan 8.210 nan 0.000 0.408 24 R N 0.002 120.495 120.500 -0.012 0.000 3.472 24 R HA -0.189 4.151 4.340 -0.000 0.000 0.618 24 R C -0.470 175.804 176.300 -0.043 0.000 0.316 24 R CA 1.126 57.212 56.100 -0.023 0.000 1.901 24 R CB -0.173 30.111 30.300 -0.026 0.000 0.965 24 R HN 0.258 nan 8.270 nan 0.000 0.608 25 V N 3.329 123.196 119.914 -0.079 0.000 3.293 25 V HA 0.154 4.274 4.120 -0.000 0.000 0.381 25 V C 0.225 176.168 176.094 -0.253 0.000 1.465 25 V CA 0.017 62.214 62.300 -0.172 0.000 1.331 25 V CB -0.177 31.530 31.823 -0.194 0.000 1.160 25 V HN 0.542 nan 8.190 nan 0.000 0.565 26 I N 1.007 121.493 120.570 -0.139 0.000 2.919 26 I HA 0.242 4.412 4.170 -0.000 0.000 0.299 26 I C 0.164 176.201 176.117 -0.134 0.000 1.221 26 I CA 0.420 61.653 61.300 -0.113 0.000 1.424 26 I CB -0.543 37.420 38.000 -0.061 0.000 1.358 26 I HN 0.427 nan 8.210 nan 0.000 0.551 27 C N 2.472 121.697 119.300 -0.126 0.000 2.891 27 C HA 0.475 4.935 4.460 -0.000 0.000 0.342 27 C C 1.397 176.371 174.990 -0.026 0.000 1.126 27 C CA -0.202 58.763 59.018 -0.089 0.000 1.322 27 C CB 1.069 28.724 27.740 -0.143 0.000 1.763 27 C HN 0.932 nan 8.230 nan 0.000 0.491 28 S N 2.268 117.962 115.700 -0.010 0.000 2.419 28 S HA -0.102 4.368 4.470 -0.000 0.000 0.235 28 S C 1.667 176.281 174.600 0.023 0.000 1.019 28 S CA 1.716 59.919 58.200 0.005 0.000 0.982 28 S CB -0.543 62.659 63.200 0.004 0.000 0.789 28 S HN 1.711 nan 8.310 nan 0.000 0.490 29 A N 2.863 125.707 122.820 0.039 0.000 1.952 29 A HA 0.019 4.339 4.320 -0.000 0.000 0.206 29 A C 1.024 178.656 177.584 0.080 0.000 1.213 29 A CA 1.292 53.369 52.037 0.067 0.000 0.690 29 A CB -0.752 18.315 19.000 0.111 0.000 0.854 29 A HN 0.879 nan 8.150 nan 0.000 0.485 30 E N -0.610 119.678 120.200 0.147 0.000 2.234 30 E HA 0.434 4.784 4.350 -0.000 0.000 0.266 30 E C -2.625 174.085 176.600 0.183 0.000 0.877 30 E CA -1.974 54.504 56.400 0.130 0.000 0.758 30 E CB 2.012 31.762 29.700 0.083 0.000 1.170 30 E HN 0.212 nan 8.360 nan 0.000 0.415 31 P HA -0.142 nan 4.420 nan 0.000 0.230 31 P C 0.941 178.319 177.300 0.131 0.000 1.158 31 P CA 0.481 63.634 63.100 0.089 0.000 0.769 31 P CB 0.359 32.086 31.700 0.046 0.000 0.807 32 K N 1.542 122.028 120.400 0.143 0.000 2.023 32 K HA -0.205 4.115 4.320 -0.000 0.000 0.227 32 K C 1.126 177.824 176.600 0.163 0.000 1.054 32 K CA 1.645 57.990 56.287 0.097 0.000 0.977 32 K CB -1.403 31.096 32.500 -0.002 0.000 0.733 32 K HN 0.493 nan 8.250 nan 0.000 0.451 33 H N -1.684 117.386 119.070 -0.000 0.000 2.911 33 H HA 0.277 4.833 4.556 -0.000 0.000 0.273 33 H C 0.358 175.686 175.328 -0.000 0.000 1.157 33 H CA -0.508 55.540 56.048 -0.000 0.000 1.402 33 H CB 1.056 30.818 29.762 -0.000 0.000 1.463 33 H HN 0.141 nan 8.280 nan 0.000 0.475 34 K N 2.805 123.247 120.400 0.070 0.000 2.517 34 K HA -0.026 4.294 4.320 -0.000 0.000 0.210 34 K C 0.270 176.872 176.600 0.005 0.000 1.166 34 K CA -0.248 56.040 56.287 0.001 0.000 1.030 34 K CB 0.625 33.131 32.500 0.011 0.000 0.974 34 K HN 0.581 nan 8.250 nan 0.000 0.585 35 Q N 1.355 121.171 119.800 0.027 0.000 2.312 35 Q HA -0.217 4.123 4.340 -0.000 0.000 0.309 35 Q C -0.661 175.345 176.000 0.009 0.000 1.183 35 Q CA 0.756 56.571 55.803 0.020 0.000 0.950 35 Q CB -1.049 27.699 28.738 0.017 0.000 1.254 35 Q HN 0.185 nan 8.270 nan 0.000 0.502 36 R N 1.618 122.124 120.500 0.009 0.000 2.459 36 R HA 0.023 4.363 4.340 -0.000 0.000 0.301 36 R C -0.302 176.001 176.300 0.006 0.000 1.286 36 R CA 0.216 56.319 56.100 0.004 0.000 1.046 36 R CB -0.051 30.251 30.300 0.004 0.000 1.071 36 R HN 0.325 nan 8.270 nan 0.000 0.512 37 Q N 1.883 121.686 119.800 0.004 0.000 3.026 37 Q HA 0.379 4.719 4.340 -0.000 0.000 0.258 37 Q C -0.083 175.918 176.000 0.003 0.000 1.388 37 Q CA -0.124 55.682 55.803 0.005 0.000 1.000 37 Q CB 0.874 29.615 28.738 0.004 0.000 1.634 37 Q HN 0.578 nan 8.270 nan 0.000 0.571 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 0.002 0.000 0.000 38 G HN 0.000 nan 8.290 nan 0.000 0.000