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 2qox_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 55.308 55.300 0.014 0.000 0.988 1 M CB 0.000 32.609 32.600 0.014 0.000 1.302 2 K N 1.311 121.720 120.400 0.016 0.000 2.276 2 K HA 0.456 4.776 4.320 0.000 0.000 0.259 2 K C 0.414 177.020 176.600 0.009 0.000 1.001 2 K CA 0.385 56.680 56.287 0.012 0.000 0.927 2 K CB 1.088 33.596 32.500 0.013 0.000 0.969 2 K HN 0.623 nan 8.250 nan 0.000 0.490 3 V N 0.007 119.925 119.914 0.006 0.000 2.906 3 V HA 0.358 4.478 4.120 0.000 0.000 0.221 3 V C -0.376 175.719 176.094 0.002 0.000 1.147 3 V CA -0.060 62.243 62.300 0.004 0.000 1.235 3 V CB -1.060 30.765 31.823 0.003 0.000 1.000 3 V HN 0.910 nan 8.190 nan 0.000 0.510 4 R N -0.236 120.265 120.500 0.001 0.000 1.198 4 R HA -0.136 4.204 4.340 0.000 0.000 0.414 4 R C 0.849 177.148 176.300 -0.001 0.000 1.352 4 R CA 0.330 56.430 56.100 -0.001 0.000 1.314 4 R CB -1.198 29.101 30.300 -0.002 0.000 3.677 4 R HN 0.922 nan 8.270 nan 0.000 0.487 5 A N 2.203 125.022 122.820 -0.002 0.000 2.019 5 A HA -0.062 4.258 4.320 0.000 0.000 0.219 5 A C 0.569 178.151 177.584 -0.003 0.000 1.164 5 A CA 1.505 53.541 52.037 -0.002 0.000 0.644 5 A CB 0.236 19.235 19.000 -0.002 0.000 0.805 5 A HN 0.512 nan 8.150 nan 0.000 0.449 6 S N -0.944 114.753 115.700 -0.005 0.000 2.520 6 S HA 0.393 4.863 4.470 0.000 0.000 0.324 6 S C 0.607 175.202 174.600 -0.009 0.000 1.069 6 S CA -0.148 58.048 58.200 -0.007 0.000 1.121 6 S CB 1.505 64.700 63.200 -0.008 0.000 0.971 6 S HN 0.337 nan 8.310 nan 0.000 0.463 7 V N 3.835 123.744 119.914 -0.008 0.000 2.300 7 V HA 0.322 4.442 4.120 0.000 0.000 0.233 7 V C 0.695 176.779 176.094 -0.017 0.000 1.052 7 V CA 1.383 63.678 62.300 -0.010 0.000 1.026 7 V CB -0.527 31.294 31.823 -0.004 0.000 0.661 7 V HN 0.999 nan 8.190 nan 0.000 0.470 8 K N -0.315 120.075 120.400 -0.016 0.000 0.828 8 K HA -0.208 4.112 4.320 0.000 0.000 0.748 8 K C -0.316 176.263 176.600 -0.034 0.000 2.472 8 K CA 0.927 57.200 56.287 -0.023 0.000 1.651 8 K CB -0.271 32.214 32.500 -0.026 0.000 2.739 8 K HN 0.831 nan 8.250 nan 0.000 0.233 9 K N 1.354 121.731 120.400 -0.039 0.000 2.284 9 K HA 0.334 4.654 4.320 0.000 0.000 0.243 9 K C 1.030 177.559 176.600 -0.118 0.000 1.075 9 K CA 0.321 56.574 56.287 -0.057 0.000 0.868 9 K CB 0.154 32.631 32.500 -0.039 0.000 1.157 9 K HN 0.538 nan 8.250 nan 0.000 0.512 10 L N -2.285 118.822 121.223 -0.193 0.000 3.923 10 L HA 0.218 4.558 4.340 0.000 0.000 0.374 10 L C -0.033 176.646 176.870 -0.317 0.000 1.137 10 L CA -0.037 54.589 54.840 -0.357 0.000 1.351 10 L CB 0.734 42.352 42.059 -0.735 0.000 1.720 10 L HN 1.021 nan 8.230 nan 0.000 0.634 11 C N -1.731 117.483 119.300 -0.143 0.000 3.429 11 C HA 0.361 4.821 4.460 0.000 0.000 0.333 11 C C 1.227 176.231 174.990 0.023 0.000 5.036 11 C CA -0.012 59.006 59.018 0.000 0.000 1.458 11 C CB 1.118 28.966 27.740 0.181 0.000 5.762 11 C HN 0.413 nan 8.230 nan 0.000 0.464 12 R N 1.159 121.691 120.500 0.053 0.000 2.404 12 R HA 0.376 4.716 4.340 0.000 0.000 0.237 12 R C 0.517 176.841 176.300 0.041 0.000 0.907 12 R CA 0.829 56.950 56.100 0.035 0.000 1.063 12 R CB -0.548 29.769 30.300 0.028 0.000 1.134 12 R HN 0.727 nan 8.270 nan 0.000 0.529 13 N N 0.282 119.021 118.700 0.066 0.000 2.356 13 N HA 0.097 4.837 4.740 0.000 0.000 0.178 13 N C -0.368 175.180 175.510 0.062 0.000 1.075 13 N CA 0.057 53.141 53.050 0.058 0.000 0.889 13 N CB 0.406 38.927 38.487 0.057 0.000 0.999 13 N HN 0.075 nan 8.380 nan 0.000 0.464 14 C N 2.542 121.890 119.300 0.080 0.000 2.551 14 C HA 0.008 4.468 4.460 0.000 0.000 0.400 14 C C 2.016 177.026 174.990 0.032 0.000 1.460 14 C CA -0.253 58.802 59.018 0.061 0.000 1.447 14 C CB -1.138 26.620 27.740 0.031 0.000 2.401 14 C HN 0.398 nan 8.230 nan 0.000 0.623 15 K N 3.058 123.476 120.400 0.030 0.000 2.001 15 K HA 0.047 4.367 4.320 0.000 0.000 0.208 15 K C 0.544 177.152 176.600 0.013 0.000 1.048 15 K CA 1.192 57.491 56.287 0.019 0.000 0.932 15 K CB -0.110 32.401 32.500 0.018 0.000 0.715 15 K HN 0.735 nan 8.250 nan 0.000 0.437 16 I N 0.165 120.743 120.570 0.014 0.000 6.286 16 I HA -0.195 3.975 4.170 0.000 0.000 0.126 16 I C -1.090 175.031 176.117 0.007 0.000 1.823 16 I CA -0.370 60.935 61.300 0.008 0.000 2.037 16 I CB -1.502 36.501 38.000 0.004 0.000 3.465 16 I HN -0.153 nan 8.210 nan 0.000 0.169 17 V N 4.246 124.165 119.914 0.008 0.000 2.743 17 V HA 0.355 4.475 4.120 0.000 0.000 0.301 17 V C 0.715 176.812 176.094 0.005 0.000 1.057 17 V CA -0.360 61.944 62.300 0.007 0.000 1.006 17 V CB 1.922 33.750 31.823 0.008 0.000 1.024 17 V HN 0.500 nan 8.190 nan 0.000 0.473 18 K N 3.165 123.567 120.400 0.004 0.000 2.679 18 K HA 0.404 4.724 4.320 0.000 0.000 0.188 18 K C -0.298 176.304 176.600 0.003 0.000 1.055 18 K CA -0.474 55.815 56.287 0.003 0.000 1.006 18 K CB 0.358 32.860 32.500 0.002 0.000 1.317 18 K HN 0.637 nan 8.250 nan 0.000 0.584 19 R N 2.027 122.529 120.500 0.003 0.000 2.410 19 R HA 0.144 4.484 4.340 0.000 0.000 0.288 19 R C 0.268 176.570 176.300 0.003 0.000 1.051 19 R CA -0.520 55.581 56.100 0.003 0.000 1.021 19 R CB 0.702 31.004 30.300 0.003 0.000 1.032 19 R HN 0.604 nan 8.270 nan 0.000 0.481 20 D N 1.078 121.479 120.400 0.002 0.000 4.590 20 D HA -0.280 4.360 4.640 0.000 0.000 0.236 20 D C 1.033 177.334 176.300 0.002 0.000 0.534 20 D CA 2.480 56.481 54.000 0.002 0.000 1.368 20 D CB -0.918 39.883 40.800 0.002 0.000 0.860 20 D HN 0.773 nan 8.370 nan 0.000 0.382 21 G N -0.621 108.180 108.800 0.002 0.000 2.578 21 G HA2 0.311 4.271 3.960 0.000 0.000 0.184 21 G HA3 0.311 4.271 3.960 0.000 0.000 0.184 21 G C 0.327 175.228 174.900 0.002 0.000 1.289 21 G CA 0.570 45.670 45.100 0.001 0.000 0.847 21 G HN 0.661 nan 8.290 nan 0.000 0.880 22 V N 1.387 121.302 119.914 0.002 0.000 2.400 22 V HA 0.340 4.460 4.120 0.000 0.000 0.263 22 V C 0.624 176.720 176.094 0.003 0.000 1.026 22 V CA -0.387 61.914 62.300 0.002 0.000 1.077 22 V CB -0.249 31.575 31.823 0.003 0.000 1.054 22 V HN 0.241 nan 8.190 nan 0.000 0.477 23 I N 5.698 126.269 120.570 0.002 0.000 2.566 23 I HA 0.131 4.301 4.170 0.000 0.000 0.286 23 I C 1.331 177.450 176.117 0.003 0.000 1.060 23 I CA 0.066 61.367 61.300 0.002 0.000 2.222 23 I CB -0.818 37.183 38.000 0.001 0.000 1.534 23 I HN 0.735 nan 8.210 nan 0.000 0.987 24 R N 2.247 122.750 120.500 0.005 0.000 2.896 24 R HA 0.541 4.881 4.340 0.000 0.000 0.283 24 R C -0.400 175.905 176.300 0.008 0.000 1.201 24 R CA -0.544 55.560 56.100 0.007 0.000 1.178 24 R CB 0.373 30.678 30.300 0.008 0.000 1.152 24 R HN 0.118 nan 8.270 nan 0.000 0.590 25 V N 1.151 121.072 119.914 0.012 0.000 2.711 25 V HA 0.334 4.454 4.120 0.000 0.000 0.304 25 V C -1.102 175.009 176.094 0.028 0.000 1.097 25 V CA -0.758 61.552 62.300 0.017 0.000 0.906 25 V CB 2.041 33.871 31.823 0.012 0.000 1.015 25 V HN 0.485 nan 8.190 nan 0.000 0.427 26 I N 3.394 123.982 120.570 0.030 0.000 2.509 26 I HA 0.507 4.677 4.170 0.000 0.000 0.293 26 I C -0.273 175.873 176.117 0.048 0.000 1.020 26 I CA -0.591 60.731 61.300 0.036 0.000 1.088 26 I CB 1.611 39.624 38.000 0.022 0.000 1.267 26 I HN 0.727 nan 8.210 nan 0.000 0.430 27 C N 5.001 124.337 119.300 0.059 0.000 2.322 27 C HA 0.404 4.864 4.460 0.000 0.000 0.324 27 C C 1.591 176.588 174.990 0.010 0.000 1.249 27 C CA -0.266 58.790 59.018 0.064 0.000 1.453 27 C CB 0.270 28.099 27.740 0.148 0.000 2.145 27 C HN 0.955 nan 8.230 nan 0.000 0.466 28 S N 4.046 119.751 115.700 0.007 0.000 2.547 28 S HA 0.004 4.474 4.470 0.000 0.000 0.235 28 S C 1.404 175.987 174.600 -0.029 0.000 0.980 28 S CA 0.922 59.116 58.200 -0.009 0.000 0.941 28 S CB -0.073 63.126 63.200 -0.002 0.000 0.763 28 S HN 1.072 nan 8.310 nan 0.000 0.532 29 A N 1.599 124.390 122.820 -0.047 0.000 1.878 29 A HA 0.295 4.615 4.320 0.000 0.000 0.215 29 A C 0.995 178.487 177.584 -0.153 0.000 1.310 29 A CA 0.361 52.347 52.037 -0.085 0.000 0.612 29 A CB 0.003 18.957 19.000 -0.076 0.000 0.989 29 A HN 0.373 nan 8.150 nan 0.000 0.472 30 E N -0.592 119.426 120.200 -0.304 0.000 2.158 30 E HA 0.350 4.700 4.350 0.000 0.000 0.271 30 E C -2.149 174.309 176.600 -0.238 0.000 0.911 30 E CA -2.000 54.185 56.400 -0.359 0.000 0.767 30 E CB 1.670 30.972 29.700 -0.663 0.000 1.120 30 E HN 0.050 nan 8.360 nan 0.000 0.405 31 P HA -0.112 nan 4.420 nan 0.000 0.217 31 P C 0.856 178.154 177.300 -0.004 0.000 1.150 31 P CA 1.272 64.347 63.100 -0.042 0.000 0.832 31 P CB 0.381 32.062 31.700 -0.031 0.000 0.787 32 K N -1.116 119.279 120.400 -0.009 0.000 2.160 32 K HA -0.205 4.115 4.320 0.000 0.000 0.206 32 K C 1.995 178.685 176.600 0.150 0.000 1.047 32 K CA 1.328 57.650 56.287 0.057 0.000 0.930 32 K CB -0.754 31.783 32.500 0.062 0.000 0.720 32 K HN 0.464 nan 8.250 nan 0.000 0.450 33 H N 0.666 119.736 119.070 -0.000 0.000 2.456 33 H HA -0.050 4.506 4.556 -0.000 0.000 0.296 33 H C 0.784 176.112 175.328 -0.000 0.000 1.079 33 H CA 0.124 56.172 56.048 -0.000 0.000 1.322 33 H CB 0.130 29.892 29.762 -0.000 0.000 1.388 33 H HN 0.059 nan 8.280 nan 0.000 0.538 34 K N 2.259 122.734 120.400 0.125 0.000 2.395 34 K HA -0.033 4.287 4.320 0.000 0.000 0.283 34 K C -0.796 175.832 176.600 0.046 0.000 1.068 34 K CA 0.072 56.399 56.287 0.066 0.000 1.039 34 K CB 0.328 32.852 32.500 0.040 0.000 0.924 34 K HN 0.260 nan 8.250 nan 0.000 0.468 35 Q N 2.887 122.708 119.800 0.034 0.000 2.528 35 Q HA 0.536 4.876 4.340 0.000 0.000 0.289 35 Q C -0.805 175.204 176.000 0.015 0.000 1.091 35 Q CA -1.093 54.722 55.803 0.021 0.000 0.797 35 Q CB 2.099 30.846 28.738 0.014 0.000 1.466 35 Q HN 0.456 nan 8.270 nan 0.000 0.436 36 R N 0.384 120.890 120.500 0.010 0.000 3.045 36 R HA 0.350 4.690 4.340 0.000 0.000 0.245 36 R C -1.367 174.936 176.300 0.005 0.000 1.333 36 R CA -0.564 55.541 56.100 0.008 0.000 1.036 36 R CB 1.376 31.680 30.300 0.007 0.000 1.340 36 R HN 0.771 nan 8.270 nan 0.000 0.488 37 Q N 0.368 120.170 119.800 0.004 0.000 3.090 37 Q HA -0.146 4.194 4.340 0.000 0.000 0.055 37 Q C -1.864 174.137 176.000 0.001 0.000 1.632 37 Q CA 1.407 57.211 55.803 0.002 0.000 0.318 37 Q CB -0.984 27.755 28.738 0.002 0.000 0.590 37 Q HN 0.845 nan 8.270 nan 0.000 0.321 38 G N 0.000 108.800 108.800 0.001 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