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 2z4l_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 32.607 32.600 0.011 0.000 1.302 2 K N 2.128 122.539 120.400 0.019 0.000 2.090 2 K HA 0.702 5.022 4.320 0.000 0.000 0.250 2 K C 0.274 176.882 176.600 0.012 0.000 1.004 2 K CA -0.061 56.236 56.287 0.015 0.000 0.919 2 K CB 1.454 33.964 32.500 0.018 0.000 1.045 2 K HN 0.524 nan 8.250 nan 0.000 0.471 3 V N -1.258 118.661 119.914 0.009 0.000 3.001 3 V HA 0.372 4.492 4.120 0.000 0.000 0.228 3 V C -0.057 176.040 176.094 0.005 0.000 1.204 3 V CA -0.157 62.147 62.300 0.007 0.000 1.247 3 V CB -1.019 30.807 31.823 0.006 0.000 1.093 3 V HN 0.944 nan 8.190 nan 0.000 0.504 4 R N 0.304 120.806 120.500 0.004 0.000 3.433 4 R HA -0.195 4.145 4.340 0.000 0.000 0.630 4 R C 0.892 177.193 176.300 0.002 0.000 0.241 4 R CA 0.683 56.784 56.100 0.002 0.000 1.937 4 R CB -1.473 28.828 30.300 0.001 0.000 0.874 4 R HN 0.833 nan 8.270 nan 0.000 0.620 5 A N 0.147 122.968 122.820 0.000 0.000 2.115 5 A HA 0.173 4.493 4.320 0.000 0.000 0.211 5 A C 0.318 177.902 177.584 -0.001 0.000 1.169 5 A CA 0.745 52.782 52.037 0.000 0.000 0.787 5 A CB 0.489 19.488 19.000 -0.000 0.000 0.858 5 A HN 0.409 nan 8.150 nan 0.000 0.474 6 S N 0.101 115.800 115.700 -0.002 0.000 2.150 6 S HA 0.275 4.745 4.470 0.000 0.000 0.171 6 S C 0.888 175.486 174.600 -0.004 0.000 1.620 6 S CA 0.001 58.199 58.200 -0.003 0.000 1.190 6 S CB 0.866 64.063 63.200 -0.005 0.000 1.102 6 S HN 0.380 nan 8.310 nan 0.000 0.464 7 V N 2.588 122.501 119.914 -0.002 0.000 2.214 7 V HA -0.095 4.025 4.120 0.000 0.000 0.247 7 V C 0.866 176.957 176.094 -0.005 0.000 1.051 7 V CA 2.291 64.591 62.300 -0.000 0.000 1.003 7 V CB -0.623 31.203 31.823 0.003 0.000 0.635 7 V HN 0.936 nan 8.190 nan 0.000 0.447 8 K N -1.114 119.283 120.400 -0.006 0.000 1.209 8 K HA -0.231 4.089 4.320 0.000 0.000 0.662 8 K C 0.088 176.679 176.600 -0.016 0.000 2.557 8 K CA 1.003 57.283 56.287 -0.012 0.000 1.862 8 K CB -0.159 32.331 32.500 -0.017 0.000 2.770 8 K HN 0.806 nan 8.250 nan 0.000 0.198 9 K N 1.556 121.944 120.400 -0.020 0.000 2.774 9 K HA 0.492 4.812 4.320 0.000 0.000 0.297 9 K C 1.128 177.687 176.600 -0.068 0.000 1.044 9 K CA 0.419 56.690 56.287 -0.026 0.000 1.011 9 K CB -0.078 32.411 32.500 -0.018 0.000 1.214 9 K HN 0.545 nan 8.250 nan 0.000 0.477 10 L N -2.592 118.571 121.223 -0.100 0.000 1.874 10 L HA 0.171 4.511 4.340 0.000 0.000 0.101 10 L C 0.177 176.947 176.870 -0.168 0.000 1.555 10 L CA 0.087 54.802 54.840 -0.208 0.000 1.031 10 L CB 0.335 42.105 42.059 -0.482 0.000 2.011 10 L HN 0.910 nan 8.230 nan 0.000 0.446 11 C N -0.277 118.930 119.300 -0.155 0.000 2.576 11 C HA 0.381 4.841 4.460 0.000 0.000 0.394 11 C C 1.817 176.821 174.990 0.022 0.000 1.876 11 C CA -0.049 58.957 59.018 -0.019 0.000 1.858 11 C CB 0.530 28.344 27.740 0.123 0.000 1.943 11 C HN 0.682 nan 8.230 nan 0.000 0.479 12 R N 0.759 121.283 120.500 0.039 0.000 2.299 12 R HA 0.139 4.479 4.340 0.000 0.000 0.197 12 R C 0.715 177.039 176.300 0.041 0.000 0.971 12 R CA 0.915 57.033 56.100 0.030 0.000 1.030 12 R CB -0.662 29.652 30.300 0.023 0.000 0.932 12 R HN 0.659 nan 8.270 nan 0.000 0.477 13 N N 0.519 119.260 118.700 0.068 0.000 2.276 13 N HA 0.082 4.822 4.740 0.000 0.000 0.212 13 N C -0.660 174.895 175.510 0.074 0.000 1.127 13 N CA -0.055 53.032 53.050 0.063 0.000 0.834 13 N CB 0.578 39.101 38.487 0.060 0.000 1.014 13 N HN 0.167 nan 8.380 nan 0.000 0.491 14 C N 0.931 120.275 119.300 0.072 0.000 2.369 14 C HA 0.271 4.731 4.460 0.000 0.000 0.358 14 C C 1.782 176.793 174.990 0.034 0.000 1.274 14 C CA -0.531 58.525 59.018 0.062 0.000 1.935 14 C CB 1.644 29.411 27.740 0.046 0.000 2.431 14 C HN 0.314 nan 8.230 nan 0.000 0.545 15 K N 1.864 122.281 120.400 0.030 0.000 2.240 15 K HA 0.351 4.671 4.320 0.000 0.000 0.202 15 K C 0.389 176.998 176.600 0.015 0.000 1.053 15 K CA 0.564 56.863 56.287 0.019 0.000 0.973 15 K CB -0.151 32.359 32.500 0.017 0.000 0.924 15 K HN 0.726 nan 8.250 nan 0.000 0.477 16 I N 0.880 121.460 120.570 0.016 0.000 6.333 16 I HA -0.195 3.975 4.170 0.000 0.000 0.126 16 I C -0.939 175.183 176.117 0.009 0.000 1.824 16 I CA -0.243 61.064 61.300 0.012 0.000 2.037 16 I CB -1.528 36.477 38.000 0.008 0.000 3.472 16 I HN -0.189 nan 8.210 nan 0.000 0.169 17 V N 3.370 123.290 119.914 0.010 0.000 2.834 17 V HA 0.268 4.388 4.120 0.000 0.000 0.301 17 V C 0.769 176.867 176.094 0.007 0.000 1.066 17 V CA -0.255 62.050 62.300 0.008 0.000 1.052 17 V CB 1.781 33.609 31.823 0.008 0.000 1.021 17 V HN 0.485 nan 8.190 nan 0.000 0.480 18 K N 3.343 123.746 120.400 0.005 0.000 2.562 18 K HA 0.414 4.734 4.320 0.000 0.000 0.206 18 K C -0.387 176.215 176.600 0.004 0.000 1.033 18 K CA -0.506 55.784 56.287 0.004 0.000 1.029 18 K CB 0.386 32.888 32.500 0.003 0.000 1.393 18 K HN 0.640 nan 8.250 nan 0.000 0.539 19 R N 2.587 123.089 120.500 0.004 0.000 2.297 19 R HA 0.156 4.496 4.340 0.000 0.000 0.308 19 R C 0.105 176.407 176.300 0.003 0.000 1.029 19 R CA -0.450 55.652 56.100 0.003 0.000 0.929 19 R CB 0.824 31.126 30.300 0.004 0.000 1.046 19 R HN 0.691 nan 8.270 nan 0.000 0.461 20 D N 1.262 121.663 120.400 0.002 0.000 4.365 20 D HA -0.244 4.396 4.640 0.000 0.000 0.211 20 D C 0.944 177.246 176.300 0.002 0.000 1.059 20 D CA 2.498 56.499 54.000 0.002 0.000 2.239 20 D CB -0.913 39.888 40.800 0.002 0.000 1.164 20 D HN 0.771 nan 8.370 nan 0.000 0.406 21 G N -0.758 108.044 108.800 0.002 0.000 3.812 21 G HA2 0.265 4.225 3.960 0.000 0.000 0.149 21 G HA3 0.265 4.225 3.960 0.000 0.000 0.149 21 G C 0.135 175.036 174.900 0.003 0.000 1.225 21 G CA 0.548 45.649 45.100 0.002 0.000 0.812 21 G HN 0.702 nan 8.290 nan 0.000 0.753 22 V N 1.436 121.351 119.914 0.003 0.000 2.421 22 V HA 0.416 4.536 4.120 0.000 0.000 0.271 22 V C 0.648 176.745 176.094 0.004 0.000 1.031 22 V CA -0.503 61.799 62.300 0.004 0.000 1.032 22 V CB 0.227 32.052 31.823 0.004 0.000 1.009 22 V HN 0.232 nan 8.190 nan 0.000 0.477 23 I N 5.877 126.449 120.570 0.004 0.000 2.501 23 I HA 0.178 4.348 4.170 0.000 0.000 0.305 23 I C 1.085 177.205 176.117 0.006 0.000 1.197 23 I CA 0.228 61.530 61.300 0.004 0.000 1.793 23 I CB -0.566 37.436 38.000 0.003 0.000 1.521 23 I HN 0.719 nan 8.210 nan 0.000 0.843 24 R N 3.358 123.863 120.500 0.007 0.000 2.574 24 R HA 0.640 4.980 4.340 0.000 0.000 0.266 24 R C -0.563 175.744 176.300 0.013 0.000 1.157 24 R CA -0.692 55.414 56.100 0.010 0.000 1.187 24 R CB 0.803 31.110 30.300 0.011 0.000 1.179 24 R HN 0.160 nan 8.270 nan 0.000 0.600 25 V N 1.841 121.766 119.914 0.019 0.000 2.588 25 V HA 0.397 4.517 4.120 0.000 0.000 0.304 25 V C -0.916 175.199 176.094 0.035 0.000 1.042 25 V CA -0.712 61.603 62.300 0.026 0.000 0.877 25 V CB 1.911 33.751 31.823 0.028 0.000 0.996 25 V HN 0.475 nan 8.190 nan 0.000 0.425 26 I N 3.990 124.581 120.570 0.036 0.000 2.436 26 I HA 0.409 4.579 4.170 0.000 0.000 0.289 26 I C -0.257 175.887 176.117 0.045 0.000 1.010 26 I CA -0.444 60.876 61.300 0.033 0.000 1.098 26 I CB 1.450 39.461 38.000 0.019 0.000 1.266 26 I HN 0.662 nan 8.210 nan 0.000 0.434 27 C N 5.513 124.839 119.300 0.043 0.000 2.319 27 C HA 0.450 4.910 4.460 0.000 0.000 0.323 27 C C 1.354 176.333 174.990 -0.018 0.000 1.277 27 C CA -0.391 58.651 59.018 0.040 0.000 1.517 27 C CB 0.315 28.090 27.740 0.058 0.000 2.206 27 C HN 0.888 nan 8.230 nan 0.000 0.486 28 S N 3.695 119.391 115.700 -0.007 0.000 2.803 28 S HA 0.323 4.793 4.470 0.000 0.000 0.228 28 S C 0.796 175.374 174.600 -0.037 0.000 0.953 28 S CA 0.372 58.561 58.200 -0.019 0.000 0.983 28 S CB 0.060 63.257 63.200 -0.005 0.000 0.784 28 S HN 1.082 nan 8.310 nan 0.000 0.498 29 A N 1.035 123.809 122.820 -0.076 0.000 1.878 29 A HA 0.420 4.740 4.320 0.000 0.000 0.201 29 A C 0.321 177.796 177.584 -0.182 0.000 1.831 29 A CA -0.139 51.837 52.037 -0.101 0.000 1.050 29 A CB 0.576 19.533 19.000 -0.072 0.000 1.063 29 A HN 0.343 nan 8.150 nan 0.000 0.588 30 E N 0.266 120.237 120.200 -0.381 0.000 2.165 30 E HA 0.356 4.706 4.350 0.000 0.000 0.266 30 E C -2.268 174.116 176.600 -0.360 0.000 0.889 30 E CA -1.797 54.331 56.400 -0.452 0.000 0.756 30 E CB 1.923 31.181 29.700 -0.737 0.000 1.131 30 E HN 0.050 nan 8.360 nan 0.000 0.411 31 P HA -0.082 nan 4.420 nan 0.000 0.225 31 P C 0.758 178.036 177.300 -0.036 0.000 1.148 31 P CA 1.019 64.071 63.100 -0.079 0.000 0.779 31 P CB 0.346 32.016 31.700 -0.049 0.000 0.780 32 K N -1.292 119.085 120.400 -0.037 0.000 2.283 32 K HA -0.112 4.208 4.320 0.000 0.000 0.202 32 K C 1.607 178.314 176.600 0.179 0.000 1.048 32 K CA 0.936 57.262 56.287 0.065 0.000 0.948 32 K CB -0.544 32.010 32.500 0.090 0.000 0.742 32 K HN 0.489 nan 8.250 nan 0.000 0.458 33 H N 0.734 119.804 119.070 -0.000 0.000 2.555 33 H HA 0.056 4.612 4.556 -0.000 0.000 0.269 33 H C -0.016 175.312 175.328 -0.000 0.000 0.988 33 H CA -0.106 55.942 56.048 -0.000 0.000 1.178 33 H CB 0.166 29.928 29.762 -0.000 0.000 1.373 33 H HN -0.017 nan 8.280 nan 0.000 0.588 34 K N 2.621 123.087 120.400 0.111 0.000 2.095 34 K HA 0.021 4.341 4.320 0.000 0.000 0.258 34 K C -0.001 176.625 176.600 0.044 0.000 1.120 34 K CA 0.033 56.355 56.287 0.058 0.000 1.026 34 K CB 0.458 32.975 32.500 0.028 0.000 1.256 34 K HN 0.342 nan 8.250 nan 0.000 0.360 35 Q N 1.050 120.874 119.800 0.041 0.000 2.514 35 Q HA 0.523 4.863 4.340 0.000 0.000 0.169 35 Q C 0.278 176.289 176.000 0.018 0.000 1.027 35 Q CA -0.628 55.190 55.803 0.026 0.000 0.988 35 Q CB 1.128 29.878 28.738 0.020 0.000 2.123 35 Q HN 0.390 nan 8.270 nan 0.000 0.480 36 R N -1.056 119.452 120.500 0.013 0.000 4.463 36 R HA 0.027 4.367 4.340 0.000 0.000 0.244 36 R C -1.259 175.045 176.300 0.007 0.000 0.918 36 R CA -0.448 55.657 56.100 0.010 0.000 0.668 36 R CB 0.223 30.529 30.300 0.009 0.000 1.969 36 R HN 0.649 nan 8.270 nan 0.000 0.368 37 Q N 0.685 120.489 119.800 0.006 0.000 2.402 37 Q HA -0.168 4.172 4.340 0.000 0.000 0.356 37 Q C -0.525 175.477 176.000 0.003 0.000 1.344 37 Q CA 0.859 56.664 55.803 0.004 0.000 1.062 37 Q CB -1.273 27.467 28.738 0.004 0.000 1.268 37 Q HN 0.579 nan 8.270 nan 0.000 0.383 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 45.102 45.100 0.003 0.000 0.000 38 G HN 0.000 nan 8.290 nan 0.000 0.000