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 2qp1_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 0.014 0.000 0.988 1 M CB 0.000 32.607 32.600 0.012 0.000 1.302 2 K N 4.037 124.448 120.400 0.019 0.000 2.250 2 K HA 0.350 4.670 4.320 0.000 0.000 0.285 2 K C 0.849 177.457 176.600 0.012 0.000 1.097 2 K CA -0.272 56.025 56.287 0.016 0.000 0.913 2 K CB 0.674 33.186 32.500 0.020 0.000 1.179 2 K HN 0.604 nan 8.250 nan 0.000 0.462 3 V N 2.106 122.025 119.914 0.009 0.000 2.237 3 V HA -0.177 3.943 4.120 0.000 0.000 0.245 3 V C 1.425 177.523 176.094 0.005 0.000 1.046 3 V CA 0.900 63.204 62.300 0.007 0.000 1.007 3 V CB -1.077 30.749 31.823 0.005 0.000 0.638 3 V HN 1.095 nan 8.190 nan 0.000 0.445 4 R N 0.364 120.866 120.500 0.004 0.000 3.623 4 R HA -0.275 4.065 4.340 0.000 0.000 0.562 4 R C 0.646 176.947 176.300 0.001 0.000 0.241 4 R CA 1.559 57.660 56.100 0.002 0.000 1.741 4 R CB -1.489 28.812 30.300 0.002 0.000 0.937 4 R HN 1.179 nan 8.270 nan 0.000 0.594 5 A N -1.209 121.611 122.820 0.000 0.000 2.631 5 A HA 0.316 4.636 4.320 0.000 0.000 0.258 5 A C 0.336 177.919 177.584 -0.002 0.000 1.027 5 A CA 0.430 52.467 52.037 -0.000 0.000 1.015 5 A CB 0.676 19.675 19.000 -0.000 0.000 1.206 5 A HN 0.443 nan 8.150 nan 0.000 0.556 6 S N -1.434 114.264 115.700 -0.003 0.000 2.649 6 S HA 0.226 4.696 4.470 0.000 0.000 0.246 6 S C 1.350 175.946 174.600 -0.006 0.000 1.057 6 S CA 0.589 58.786 58.200 -0.005 0.000 1.051 6 S CB 0.464 63.660 63.200 -0.007 0.000 1.018 6 S HN 1.280 nan 8.310 nan 0.000 0.569 7 V N 2.045 121.956 119.914 -0.004 0.000 0.686 7 V HA -0.452 3.668 4.120 0.000 0.000 0.092 7 V C 0.389 176.477 176.094 -0.010 0.000 0.889 7 V CA 2.899 65.197 62.300 -0.003 0.000 3.119 7 V CB -1.286 30.538 31.823 0.001 0.000 0.257 7 V HN 0.801 nan 8.190 nan 0.000 0.202 8 K N -1.008 119.386 120.400 -0.009 0.000 2.598 8 K HA -0.230 4.090 4.320 0.000 0.000 0.593 8 K C -0.061 176.525 176.600 -0.023 0.000 2.574 8 K CA 1.031 57.309 56.287 -0.015 0.000 1.992 8 K CB -0.155 32.334 32.500 -0.019 0.000 2.737 8 K HN 1.221 nan 8.250 nan 0.000 0.172 9 K N 2.262 122.647 120.400 -0.025 0.000 2.170 9 K HA 0.152 4.472 4.320 0.000 0.000 0.241 9 K C 1.024 177.570 176.600 -0.091 0.000 1.071 9 K CA 0.555 56.821 56.287 -0.036 0.000 0.822 9 K CB 0.086 32.572 32.500 -0.024 0.000 1.097 9 K HN 0.548 nan 8.250 nan 0.000 0.522 10 L N -2.592 118.541 121.223 -0.151 0.000 2.877 10 L HA 0.197 4.537 4.340 0.000 0.000 0.275 10 L C 0.248 176.953 176.870 -0.275 0.000 1.027 10 L CA 0.130 54.779 54.840 -0.319 0.000 1.135 10 L CB 0.859 42.481 42.059 -0.727 0.000 2.080 10 L HN 0.971 nan 8.230 nan 0.000 0.560 11 C N -1.496 117.724 119.300 -0.133 0.000 3.295 11 C HA 0.382 4.842 4.460 0.000 0.000 0.370 11 C C 1.552 176.563 174.990 0.036 0.000 1.974 11 C CA -0.580 58.441 59.018 0.005 0.000 1.282 11 C CB 1.249 29.099 27.740 0.183 0.000 2.380 11 C HN 0.503 nan 8.230 nan 0.000 0.443 12 R N 1.029 121.559 120.500 0.050 0.000 2.323 12 R HA 0.182 4.522 4.340 0.000 0.000 0.198 12 R C 0.238 176.564 176.300 0.043 0.000 0.988 12 R CA 0.944 57.065 56.100 0.035 0.000 1.041 12 R CB -0.636 29.681 30.300 0.028 0.000 0.926 12 R HN 0.664 nan 8.270 nan 0.000 0.476 13 N N 0.567 119.309 118.700 0.071 0.000 2.467 13 N HA 0.140 4.880 4.740 0.000 0.000 0.278 13 N C -1.160 174.398 175.510 0.080 0.000 1.306 13 N CA -0.234 52.854 53.050 0.063 0.000 0.905 13 N CB 1.187 39.706 38.487 0.054 0.000 1.236 13 N HN 0.135 nan 8.380 nan 0.000 0.509 14 C N 1.022 120.363 119.300 0.069 0.000 2.386 14 C HA 0.272 4.732 4.460 0.000 0.000 0.318 14 C C 1.588 176.597 174.990 0.031 0.000 1.128 14 C CA -0.780 58.275 59.018 0.060 0.000 1.438 14 C CB 1.287 29.059 27.740 0.054 0.000 1.987 14 C HN 0.374 nan 8.230 nan 0.000 0.426 15 K N 2.642 123.058 120.400 0.027 0.000 2.128 15 K HA 0.365 4.685 4.320 0.000 0.000 0.202 15 K C 0.290 176.898 176.600 0.013 0.000 1.050 15 K CA 0.890 57.187 56.287 0.017 0.000 0.966 15 K CB -0.076 32.432 32.500 0.015 0.000 0.759 15 K HN 0.743 nan 8.250 nan 0.000 0.454 16 I N -0.056 120.523 120.570 0.016 0.000 8.252 16 I HA -0.209 3.961 4.170 0.000 0.000 0.147 16 I C -1.370 174.752 176.117 0.010 0.000 1.853 16 I CA -0.158 61.149 61.300 0.012 0.000 2.037 16 I CB -0.437 37.568 38.000 0.008 0.000 3.797 16 I HN -0.157 nan 8.210 nan 0.000 0.169 17 V N 6.084 126.004 119.914 0.009 0.000 2.925 17 V HA 0.488 4.608 4.120 0.000 0.000 0.311 17 V C -0.176 175.922 176.094 0.006 0.000 1.104 17 V CA -0.794 61.510 62.300 0.007 0.000 0.954 17 V CB 2.244 34.071 31.823 0.008 0.000 1.022 17 V HN 0.643 nan 8.190 nan 0.000 0.427 18 K N 3.581 123.984 120.400 0.005 0.000 2.484 18 K HA 0.485 4.805 4.320 0.000 0.000 0.226 18 K C -0.513 176.089 176.600 0.003 0.000 1.031 18 K CA -0.520 55.769 56.287 0.004 0.000 1.026 18 K CB 0.447 32.949 32.500 0.003 0.000 1.412 18 K HN 0.621 nan 8.250 nan 0.000 0.492 19 R N 3.240 123.742 120.500 0.004 0.000 2.215 19 R HA 0.165 4.505 4.340 0.000 0.000 0.337 19 R C -0.842 175.460 176.300 0.003 0.000 1.010 19 R CA -0.574 55.528 56.100 0.003 0.000 0.871 19 R CB 0.632 30.934 30.300 0.004 0.000 1.134 19 R HN 0.653 nan 8.270 nan 0.000 0.477 20 D N 2.261 122.663 120.400 0.002 0.000 2.873 20 D HA -0.152 4.488 4.640 0.000 0.000 0.228 20 D C 0.808 177.109 176.300 0.002 0.000 1.122 20 D CA 1.189 55.190 54.000 0.002 0.000 0.758 20 D CB -0.994 39.807 40.800 0.002 0.000 1.094 20 D HN 1.061 nan 8.370 nan 0.000 0.434 21 G N -0.967 107.834 108.800 0.002 0.000 2.196 21 G HA2 -0.380 3.580 3.960 0.000 0.000 0.268 21 G HA3 -0.380 3.580 3.960 0.000 0.000 0.268 21 G C 0.535 175.437 174.900 0.002 0.000 0.975 21 G CA 0.452 45.553 45.100 0.002 0.000 0.648 21 G HN 0.688 nan 8.290 nan 0.000 0.538 22 V N 2.399 122.315 119.914 0.003 0.000 2.222 22 V HA 0.319 4.439 4.120 0.000 0.000 0.253 22 V C 1.257 177.353 176.094 0.004 0.000 1.210 22 V CA -0.587 61.715 62.300 0.003 0.000 1.079 22 V CB 0.254 32.079 31.823 0.004 0.000 1.265 22 V HN 0.370 nan 8.190 nan 0.000 0.494 23 I N 4.770 125.342 120.570 0.003 0.000 2.872 23 I HA -0.004 4.166 4.170 0.000 0.000 0.287 23 I C 1.002 177.123 176.117 0.005 0.000 1.197 23 I CA 0.780 62.082 61.300 0.004 0.000 1.390 23 I CB -0.153 37.849 38.000 0.003 0.000 1.400 23 I HN 0.570 nan 8.210 nan 0.000 0.544 24 R N 4.452 124.957 120.500 0.007 0.000 3.024 24 R HA 0.856 5.196 4.340 0.000 0.000 0.224 24 R C -1.176 175.132 176.300 0.013 0.000 1.490 24 R CA -0.917 55.189 56.100 0.010 0.000 1.057 24 R CB 1.514 31.820 30.300 0.011 0.000 1.723 24 R HN 0.279 nan 8.270 nan 0.000 0.520 25 V N 2.151 122.077 119.914 0.019 0.000 2.777 25 V HA 0.406 4.526 4.120 0.000 0.000 0.306 25 V C -1.387 174.730 176.094 0.038 0.000 1.112 25 V CA -0.701 61.615 62.300 0.028 0.000 0.917 25 V CB 2.100 33.941 31.823 0.029 0.000 1.018 25 V HN 0.485 nan 8.190 nan 0.000 0.426 26 I N 2.796 123.389 120.570 0.038 0.000 2.466 26 I HA 0.546 4.716 4.170 0.000 0.000 0.289 26 I C -0.314 175.831 176.117 0.047 0.000 1.026 26 I CA -0.554 60.768 61.300 0.036 0.000 1.078 26 I CB 1.306 39.318 38.000 0.019 0.000 1.249 26 I HN 0.666 nan 8.210 nan 0.000 0.429 27 C N 4.579 123.905 119.300 0.042 0.000 2.322 27 C HA 0.488 4.948 4.460 0.000 0.000 0.324 27 C C 1.571 176.542 174.990 -0.032 0.000 1.284 27 C CA -0.123 58.912 59.018 0.028 0.000 1.606 27 C CB 0.912 28.658 27.740 0.011 0.000 2.251 27 C HN 0.923 nan 8.230 nan 0.000 0.502 28 S N 3.306 118.994 115.700 -0.019 0.000 2.607 28 S HA 0.062 4.532 4.470 0.000 0.000 0.224 28 S C 1.373 175.942 174.600 -0.052 0.000 0.969 28 S CA 0.824 59.007 58.200 -0.028 0.000 0.927 28 S CB 0.130 63.324 63.200 -0.010 0.000 0.772 28 S HN 0.951 nan 8.310 nan 0.000 0.533 29 A N 1.595 124.361 122.820 -0.090 0.000 2.134 29 A HA 0.310 4.630 4.320 0.000 0.000 0.223 29 A C 0.582 178.053 177.584 -0.189 0.000 1.738 29 A CA 0.083 52.050 52.037 -0.117 0.000 0.722 29 A CB 0.162 19.104 19.000 -0.096 0.000 1.346 29 A HN 0.242 nan 8.150 nan 0.000 0.557 30 E N 0.123 120.087 120.200 -0.394 0.000 2.156 30 E HA 0.328 4.678 4.350 0.000 0.000 0.279 30 E C -2.119 174.270 176.600 -0.352 0.000 0.965 30 E CA -1.921 54.233 56.400 -0.412 0.000 0.789 30 E CB 1.443 30.816 29.700 -0.545 0.000 1.098 30 E HN 0.091 nan 8.360 nan 0.000 0.397 31 P HA -0.123 nan 4.420 nan 0.000 0.218 31 P C 0.913 178.196 177.300 -0.028 0.000 1.149 31 P CA 1.216 64.270 63.100 -0.076 0.000 0.817 31 P CB 0.371 32.044 31.700 -0.045 0.000 0.785 32 K N -0.871 119.520 120.400 -0.015 0.000 2.089 32 K HA -0.229 4.091 4.320 0.000 0.000 0.210 32 K C 1.988 178.685 176.600 0.161 0.000 1.048 32 K CA 1.586 57.916 56.287 0.072 0.000 0.926 32 K CB -0.913 31.650 32.500 0.104 0.000 0.714 32 K HN 0.463 nan 8.250 nan 0.000 0.448 33 H N 0.700 119.770 119.070 -0.000 0.000 2.457 33 H HA -0.093 4.463 4.556 -0.000 0.000 0.297 33 H C 0.863 176.191 175.328 -0.000 0.000 1.092 33 H CA 0.169 56.217 56.048 -0.000 0.000 1.309 33 H CB -0.039 29.723 29.762 -0.000 0.000 1.382 33 H HN 0.087 nan 8.280 nan 0.000 0.535 34 K N 2.523 122.994 120.400 0.118 0.000 2.160 34 K HA -0.063 4.257 4.320 0.000 0.000 0.263 34 K C -0.589 176.039 176.600 0.047 0.000 1.120 34 K CA 0.111 56.434 56.287 0.061 0.000 1.115 34 K CB 0.138 32.656 32.500 0.030 0.000 0.971 34 K HN 0.319 nan 8.250 nan 0.000 0.400 35 Q N 2.151 121.976 119.800 0.042 0.000 2.252 35 Q HA 0.476 4.816 4.340 0.000 0.000 0.256 35 Q C 0.162 176.173 176.000 0.019 0.000 1.020 35 Q CA -0.893 54.926 55.803 0.026 0.000 0.913 35 Q CB 2.133 30.883 28.738 0.020 0.000 1.286 35 Q HN 0.491 nan 8.270 nan 0.000 0.480 36 R N -0.408 120.100 120.500 0.013 0.000 2.755 36 R HA 0.148 4.488 4.340 0.000 0.000 0.099 36 R C -0.690 175.614 176.300 0.007 0.000 0.950 36 R CA -0.442 55.664 56.100 0.010 0.000 0.769 36 R CB 0.304 30.609 30.300 0.009 0.000 0.657 36 R HN 0.638 nan 8.270 nan 0.000 0.357 37 Q N 1.595 121.398 119.800 0.005 0.000 3.448 37 Q HA -0.053 4.287 4.340 0.000 0.000 0.375 37 Q C -1.057 174.945 176.000 0.003 0.000 1.050 37 Q CA 1.321 57.126 55.803 0.004 0.000 1.262 37 Q CB -0.241 28.499 28.738 0.003 0.000 0.969 37 Q HN 0.611 nan 8.270 nan 0.000 0.434 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