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 3df4_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 0.000 176.309 176.300 0.015 0.000 1.140 1 M CA 0.000 55.309 55.300 0.015 0.000 0.988 1 M CB 0.000 32.608 32.600 0.013 0.000 1.302 2 K N 1.447 121.859 120.400 0.020 0.000 2.102 2 K HA 0.664 4.984 4.320 0.000 0.000 0.244 2 K C -0.112 176.495 176.600 0.012 0.000 1.021 2 K CA -0.005 56.292 56.287 0.016 0.000 0.913 2 K CB 1.642 34.154 32.500 0.019 0.000 1.062 2 K HN 0.706 nan 8.250 nan 0.000 0.485 3 V N -0.713 119.206 119.914 0.009 0.000 4.590 3 V HA 0.477 4.597 4.120 0.000 0.000 0.180 3 V C -0.101 175.995 176.094 0.005 0.000 1.032 3 V CA -0.524 61.780 62.300 0.006 0.000 1.463 3 V CB -0.831 30.995 31.823 0.005 0.000 2.093 3 V HN 1.019 nan 8.190 nan 0.000 0.413 4 R N -0.777 119.725 120.500 0.003 0.000 1.041 4 R HA -0.135 4.205 4.340 0.000 0.000 0.426 4 R C 0.833 177.133 176.300 0.001 0.000 1.363 4 R CA 0.411 56.512 56.100 0.001 0.000 1.277 4 R CB -1.013 29.287 30.300 0.000 0.000 3.597 4 R HN 1.091 nan 8.270 nan 0.000 0.505 5 A N 1.676 124.496 122.820 -0.000 0.000 1.898 5 A HA -0.073 4.247 4.320 0.000 0.000 0.216 5 A C 1.215 178.798 177.584 -0.002 0.000 1.181 5 A CA 1.783 53.820 52.037 -0.001 0.000 0.620 5 A CB 0.021 19.021 19.000 -0.001 0.000 0.819 5 A HN 0.580 nan 8.150 nan 0.000 0.442 6 S N 0.144 115.842 115.700 -0.003 0.000 3.363 6 S HA 0.299 4.769 4.470 0.000 0.000 0.267 6 S C 1.042 175.638 174.600 -0.006 0.000 1.288 6 S CA 0.173 58.370 58.200 -0.005 0.000 0.948 6 S CB -0.090 63.106 63.200 -0.006 0.000 1.397 6 S HN 0.509 nan 8.310 nan 0.000 0.493 7 V N 4.723 124.635 119.914 -0.004 0.000 2.252 7 V HA -0.047 4.073 4.120 0.000 0.000 0.249 7 V C 1.161 177.250 176.094 -0.009 0.000 1.056 7 V CA 2.483 64.781 62.300 -0.003 0.000 1.022 7 V CB -1.135 30.688 31.823 0.000 0.000 0.641 7 V HN 1.074 nan 8.190 nan 0.000 0.445 8 K N -0.974 119.420 120.400 -0.011 0.000 1.497 8 K HA -0.262 4.058 4.320 0.000 0.000 0.694 8 K C -0.176 176.410 176.600 -0.023 0.000 1.790 8 K CA 1.656 57.932 56.287 -0.017 0.000 1.194 8 K CB -0.259 32.227 32.500 -0.023 0.000 2.108 8 K HN 0.709 nan 8.250 nan 0.000 0.560 9 K N -0.377 120.002 120.400 -0.035 0.000 2.400 9 K HA 0.764 5.084 4.320 0.000 0.000 0.249 9 K C 0.134 176.672 176.600 -0.104 0.000 1.069 9 K CA -0.493 55.765 56.287 -0.049 0.000 0.965 9 K CB 0.240 32.721 32.500 -0.033 0.000 1.365 9 K HN 0.417 nan 8.250 nan 0.000 0.539 10 L N -1.273 119.859 121.223 -0.151 0.000 3.313 10 L HA 0.338 4.678 4.340 0.000 0.000 0.222 10 L C 0.242 176.993 176.870 -0.198 0.000 1.519 10 L CA -0.035 54.631 54.840 -0.290 0.000 2.125 10 L CB 0.018 41.623 42.059 -0.755 0.000 2.091 10 L HN 0.946 nan 8.230 nan 0.000 0.708 11 C N 0.499 119.676 119.300 -0.206 0.000 2.876 11 C HA 0.166 4.626 4.460 0.000 0.000 0.276 11 C C 2.123 177.131 174.990 0.031 0.000 1.582 11 C CA 0.368 59.395 59.018 0.015 0.000 2.061 11 C CB -0.280 27.599 27.740 0.230 0.000 2.044 11 C HN 0.748 nan 8.230 nan 0.000 0.647 12 R N 0.634 121.163 120.500 0.048 0.000 2.193 12 R HA 0.043 4.383 4.340 0.000 0.000 0.213 12 R C 1.005 177.330 176.300 0.041 0.000 1.055 12 R CA 1.315 57.434 56.100 0.033 0.000 0.995 12 R CB -0.676 29.640 30.300 0.026 0.000 0.893 12 R HN 0.685 nan 8.270 nan 0.000 0.459 13 N N 0.735 119.475 118.700 0.067 0.000 2.413 13 N HA 0.049 4.789 4.740 0.000 0.000 0.207 13 N C -0.775 174.778 175.510 0.071 0.000 1.206 13 N CA 0.181 53.267 53.050 0.061 0.000 0.832 13 N CB 0.286 38.806 38.487 0.057 0.000 1.037 13 N HN 0.218 nan 8.380 nan 0.000 0.467 14 C N 0.593 119.931 119.300 0.062 0.000 2.281 14 C HA 0.307 4.767 4.460 0.000 0.000 0.325 14 C C 1.618 176.623 174.990 0.026 0.000 1.282 14 C CA -0.711 58.337 59.018 0.050 0.000 1.640 14 C CB 1.406 29.165 27.740 0.031 0.000 2.288 14 C HN 0.277 nan 8.230 nan 0.000 0.507 15 K N 1.911 122.325 120.400 0.024 0.000 2.399 15 K HA 0.402 4.722 4.320 0.000 0.000 0.196 15 K C 0.297 176.904 176.600 0.011 0.000 1.103 15 K CA 0.178 56.474 56.287 0.015 0.000 0.986 15 K CB -0.068 32.441 32.500 0.014 0.000 0.952 15 K HN 0.746 nan 8.250 nan 0.000 0.541 16 I N 1.111 121.688 120.570 0.013 0.000 7.202 16 I HA -0.210 3.960 4.170 0.000 0.000 0.126 16 I C -0.988 175.134 176.117 0.008 0.000 1.836 16 I CA -0.168 61.137 61.300 0.010 0.000 2.038 16 I CB -1.059 36.944 38.000 0.005 0.000 3.612 16 I HN -0.225 nan 8.210 nan 0.000 0.169 17 V N 5.932 125.852 119.914 0.010 0.000 2.644 17 V HA 0.383 4.503 4.120 0.000 0.000 0.295 17 V C 0.483 176.581 176.094 0.006 0.000 1.053 17 V CA -0.280 62.025 62.300 0.008 0.000 0.987 17 V CB 1.892 33.720 31.823 0.008 0.000 1.006 17 V HN 0.514 nan 8.190 nan 0.000 0.472 18 K N 4.226 124.629 120.400 0.005 0.000 2.394 18 K HA 0.632 4.952 4.320 0.000 0.000 0.260 18 K C -0.798 175.804 176.600 0.004 0.000 0.967 18 K CA -0.621 55.668 56.287 0.004 0.000 0.855 18 K CB 0.908 33.410 32.500 0.003 0.000 1.101 18 K HN 0.696 nan 8.250 nan 0.000 0.433 19 R N 3.448 123.950 120.500 0.004 0.000 2.532 19 R HA 0.209 4.549 4.340 0.000 0.000 0.297 19 R C -0.964 175.338 176.300 0.003 0.000 0.984 19 R CA -0.754 55.348 56.100 0.003 0.000 0.884 19 R CB 1.433 31.735 30.300 0.004 0.000 1.182 19 R HN 0.802 nan 8.270 nan 0.000 0.442 20 D N 1.519 121.921 120.400 0.002 0.000 3.059 20 D HA -0.220 4.420 4.640 0.000 0.000 0.220 20 D C 0.901 177.203 176.300 0.002 0.000 1.169 20 D CA 1.875 55.876 54.000 0.002 0.000 0.902 20 D CB -0.845 39.956 40.800 0.002 0.000 1.116 20 D HN 1.082 nan 8.370 nan 0.000 0.417 21 G N -1.327 107.474 108.800 0.002 0.000 2.217 21 G HA2 -0.338 3.622 3.960 0.000 0.000 0.246 21 G HA3 -0.338 3.622 3.960 0.000 0.000 0.246 21 G C 0.397 175.298 174.900 0.002 0.000 0.990 21 G CA 0.101 45.202 45.100 0.002 0.000 0.627 21 G HN 0.662 nan 8.290 nan 0.000 0.522 22 V N 3.019 122.934 119.914 0.003 0.000 2.359 22 V HA 0.217 4.337 4.120 0.000 0.000 0.248 22 V C 1.411 177.507 176.094 0.004 0.000 1.091 22 V CA 0.084 62.386 62.300 0.003 0.000 1.103 22 V CB 0.157 31.983 31.823 0.004 0.000 1.176 22 V HN 0.371 nan 8.190 nan 0.000 0.488 23 I N 6.150 126.722 120.570 0.003 0.000 2.755 23 I HA 0.010 4.180 4.170 0.000 0.000 0.303 23 I C 1.211 177.331 176.117 0.005 0.000 1.168 23 I CA 0.522 61.824 61.300 0.004 0.000 1.588 23 I CB -0.472 37.529 38.000 0.002 0.000 1.509 23 I HN 0.603 nan 8.210 nan 0.000 0.734 24 R N 3.951 124.455 120.500 0.006 0.000 2.519 24 R HA 0.735 5.075 4.340 0.000 0.000 0.244 24 R C -0.719 175.588 176.300 0.011 0.000 1.241 24 R CA -0.745 55.360 56.100 0.009 0.000 1.120 24 R CB 1.034 31.340 30.300 0.010 0.000 1.333 24 R HN 0.212 nan 8.270 nan 0.000 0.587 25 V N 1.975 121.899 119.914 0.017 0.000 2.697 25 V HA 0.317 4.437 4.120 0.000 0.000 0.300 25 V C -1.074 175.040 176.094 0.034 0.000 1.115 25 V CA -0.694 61.620 62.300 0.023 0.000 0.912 25 V CB 1.827 33.663 31.823 0.022 0.000 1.024 25 V HN 0.470 nan 8.190 nan 0.000 0.431 26 I N 3.325 123.916 120.570 0.035 0.000 2.693 26 I HA 0.645 4.815 4.170 0.000 0.000 0.303 26 I C -0.123 176.026 176.117 0.053 0.000 1.025 26 I CA -0.720 60.602 61.300 0.037 0.000 1.086 26 I CB 1.670 39.683 38.000 0.021 0.000 1.268 26 I HN 0.733 nan 8.210 nan 0.000 0.440 27 C N 2.967 122.296 119.300 0.048 0.000 2.535 27 C HA 0.495 4.955 4.460 0.000 0.000 0.319 27 C C 1.249 176.235 174.990 -0.006 0.000 1.171 27 C CA -0.241 58.808 59.018 0.051 0.000 1.394 27 C CB 1.273 29.073 27.740 0.100 0.000 1.990 27 C HN 0.889 nan 8.230 nan 0.000 0.466 28 S N 2.847 118.547 115.700 -0.001 0.000 2.603 28 S HA 0.145 4.615 4.470 0.000 0.000 0.220 28 S C 1.266 175.842 174.600 -0.039 0.000 0.967 28 S CA 0.759 58.950 58.200 -0.016 0.000 0.920 28 S CB 0.198 63.397 63.200 -0.003 0.000 0.773 28 S HN 0.954 nan 8.310 nan 0.000 0.529 29 A N 2.049 124.827 122.820 -0.070 0.000 2.686 29 A HA 0.349 4.669 4.320 0.000 0.000 0.221 29 A C 0.398 177.863 177.584 -0.198 0.000 2.249 29 A CA -0.150 51.821 52.037 -0.110 0.000 1.005 29 A CB 0.023 18.970 19.000 -0.087 0.000 1.391 29 A HN 0.332 nan 8.150 nan 0.000 0.536 30 E N 0.267 120.210 120.200 -0.427 0.000 2.197 30 E HA 0.303 4.653 4.350 0.000 0.000 0.281 30 E C -2.093 174.279 176.600 -0.381 0.000 0.995 30 E CA -1.871 54.270 56.400 -0.431 0.000 0.808 30 E CB 1.449 30.845 29.700 -0.506 0.000 1.093 30 E HN 0.145 nan 8.360 nan 0.000 0.394 31 P HA -0.136 nan 4.420 nan 0.000 0.220 31 P C 0.523 177.804 177.300 -0.033 0.000 1.148 31 P CA 1.100 64.152 63.100 -0.080 0.000 0.803 31 P CB 0.236 31.907 31.700 -0.048 0.000 0.782 32 K N -1.310 119.071 120.400 -0.033 0.000 2.442 32 K HA -0.160 4.160 4.320 0.000 0.000 0.199 32 K C 1.643 178.353 176.600 0.183 0.000 1.044 32 K CA 1.011 57.336 56.287 0.064 0.000 0.941 32 K CB -0.599 31.949 32.500 0.079 0.000 0.759 32 K HN 0.510 nan 8.250 nan 0.000 0.472 33 H N 0.429 119.499 119.070 -0.000 0.000 2.497 33 H HA 0.032 4.588 4.556 -0.000 0.000 0.282 33 H C 0.572 175.900 175.328 -0.000 0.000 1.003 33 H CA -0.200 55.848 56.048 -0.000 0.000 1.307 33 H CB 0.285 30.047 29.762 -0.000 0.000 1.437 33 H HN -0.019 nan 8.280 nan 0.000 0.544 34 K N 2.614 123.086 120.400 0.120 0.000 2.319 34 K HA -0.061 4.259 4.320 0.000 0.000 0.277 34 K C -0.474 176.154 176.600 0.047 0.000 1.111 34 K CA 0.146 56.470 56.287 0.063 0.000 1.093 34 K CB 0.255 32.773 32.500 0.032 0.000 0.910 34 K HN 0.294 nan 8.250 nan 0.000 0.452 35 Q N 2.256 122.080 119.800 0.039 0.000 2.427 35 Q HA 0.451 4.791 4.340 0.000 0.000 0.232 35 Q C 0.300 176.310 176.000 0.018 0.000 1.018 35 Q CA -0.900 54.918 55.803 0.025 0.000 0.965 35 Q CB 1.713 30.463 28.738 0.019 0.000 1.232 35 Q HN 0.454 nan 8.270 nan 0.000 0.510 36 R N -0.084 120.423 120.500 0.012 0.000 2.755 36 R HA 0.108 4.448 4.340 0.000 0.000 0.099 36 R C -0.612 175.693 176.300 0.007 0.000 0.950 36 R CA -0.169 55.937 56.100 0.009 0.000 0.769 36 R CB -0.000 30.305 30.300 0.008 0.000 0.657 36 R HN 0.786 nan 8.270 nan 0.000 0.357 37 Q N 1.591 121.394 119.800 0.005 0.000 2.450 37 Q HA 0.248 4.588 4.340 0.000 0.000 0.294 37 Q C -0.381 175.621 176.000 0.003 0.000 1.129 37 Q CA 1.178 56.983 55.803 0.004 0.000 0.970 37 Q CB 0.398 29.138 28.738 0.003 0.000 1.294 37 Q HN 0.619 nan 8.270 nan 0.000 0.453 38 G N 0.000 108.801 108.800 0.002 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