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 1fd4_1_O DATA FIRST_RESID 1 DATA SEQUENCE GIGDPVTcLK SGAIcHPVFc PRRYKQIGTc GLPGTKccKK P 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 1 G C 0.000 174.908 174.900 0.013 0.000 0.946 1 G CA 0.000 45.107 45.100 0.012 0.000 0.502 2 I N 1.395 121.974 120.570 0.016 0.000 2.452 2 I HA 0.401 4.571 4.170 0.001 0.000 0.287 2 I C 1.251 177.378 176.117 0.017 0.000 1.079 2 I CA 0.404 61.715 61.300 0.017 0.000 1.387 2 I CB 1.347 39.361 38.000 0.022 0.000 1.404 2 I HN 0.707 nan 8.210 nan 0.000 0.522 3 G N 4.759 113.567 108.800 0.013 0.000 3.829 3 G HA2 0.206 4.166 3.960 0.001 0.000 0.279 3 G HA3 0.206 4.166 3.960 0.001 0.000 0.279 3 G C -0.433 174.473 174.900 0.009 0.000 1.008 3 G CA -0.137 44.969 45.100 0.011 0.000 0.840 3 G HN 0.756 nan 8.290 nan 0.000 0.474 4 D N -1.960 118.446 120.400 0.010 0.000 2.661 4 D HA 0.503 5.144 4.640 0.001 0.000 0.228 4 D C -2.228 174.077 176.300 0.009 0.000 1.210 4 D CA -1.585 52.420 54.000 0.007 0.000 0.826 4 D CB 2.500 43.303 40.800 0.005 0.000 1.542 4 D HN -0.176 nan 8.370 nan 0.000 0.447 5 P HA -0.094 nan 4.420 nan 0.000 0.217 5 P C 1.448 178.753 177.300 0.007 0.000 1.151 5 P CA 0.468 63.571 63.100 0.006 0.000 0.828 5 P CB 0.188 31.887 31.700 -0.001 0.000 0.788 6 V N -0.347 119.570 119.914 0.005 0.000 2.358 6 V HA -0.212 3.909 4.120 0.001 0.000 0.246 6 V C 2.333 178.432 176.094 0.009 0.000 1.047 6 V CA 2.467 64.770 62.300 0.005 0.000 1.035 6 V CB -1.937 29.888 31.823 0.003 0.000 0.658 6 V HN 0.170 nan 8.190 nan 0.000 0.452 7 T N -1.083 113.477 114.554 0.010 0.000 2.746 7 T HA -0.263 4.088 4.350 0.001 0.000 0.267 7 T C 1.982 176.691 174.700 0.016 0.000 1.039 7 T CA 1.788 63.895 62.100 0.012 0.000 1.142 7 T CB -0.601 68.274 68.868 0.011 0.000 0.866 7 T HN 0.626 nan 8.240 nan 0.000 0.444 8 c N 1.162 119.774 118.600 0.020 0.000 2.413 8 c HA -0.016 4.555 4.570 0.001 0.000 0.277 8 c C 2.621 176.729 174.090 0.030 0.000 1.228 8 c CA 0.605 56.952 56.329 0.029 0.000 1.731 8 c CB -1.477 41.054 42.510 0.035 0.000 2.042 8 c HN 0.556 nan 8.230 nan 0.000 0.468 9 L N 0.471 121.708 121.223 0.024 0.000 2.046 9 L HA -0.148 4.193 4.340 0.001 0.000 0.208 9 L C 2.804 179.685 176.870 0.018 0.000 1.077 9 L CA 1.816 56.669 54.840 0.021 0.000 0.747 9 L CB -0.693 41.374 42.059 0.013 0.000 0.896 9 L HN 0.377 nan 8.230 nan 0.000 0.432 10 K N -0.096 120.312 120.400 0.014 0.000 2.103 10 K HA -0.181 4.139 4.320 0.001 0.000 0.207 10 K C 2.254 178.861 176.600 0.012 0.000 1.048 10 K CA 1.733 58.026 56.287 0.011 0.000 0.930 10 K CB -0.123 32.382 32.500 0.009 0.000 0.716 10 K HN 0.364 nan 8.250 nan 0.000 0.444 11 S N -1.112 114.598 115.700 0.015 0.000 2.522 11 S HA 0.031 4.501 4.470 0.001 0.000 0.227 11 S C 1.319 175.929 174.600 0.016 0.000 0.986 11 S CA 0.751 58.960 58.200 0.015 0.000 0.929 11 S CB 0.285 63.495 63.200 0.017 0.000 0.769 11 S HN 0.458 nan 8.310 nan 0.000 0.529 12 G N 0.234 109.047 108.800 0.021 0.000 2.159 12 G HA2 -0.021 3.939 3.960 0.001 0.000 0.227 12 G HA3 -0.021 3.939 3.960 0.001 0.000 0.227 12 G C 0.245 175.167 174.900 0.037 0.000 0.986 12 G CA -0.004 45.110 45.100 0.022 0.000 0.651 12 G HN 1.173 nan 8.290 nan 0.000 0.523 13 A N -0.580 122.269 122.820 0.049 0.000 2.240 13 A HA 0.893 5.214 4.320 0.001 0.000 0.292 13 A C 0.212 177.860 177.584 0.108 0.000 1.121 13 A CA -0.234 51.854 52.037 0.084 0.000 0.851 13 A CB 0.639 19.689 19.000 0.083 0.000 1.167 13 A HN 0.860 nan 8.150 nan 0.000 0.503 14 I N -0.733 119.941 120.570 0.173 0.000 2.545 14 I HA 0.275 4.445 4.170 0.001 0.000 0.292 14 I C -0.922 175.280 176.117 0.142 0.000 1.040 14 I CA -0.474 60.916 61.300 0.151 0.000 1.068 14 I CB 1.836 39.976 38.000 0.234 0.000 1.251 14 I HN 0.425 nan 8.210 nan 0.000 0.424 15 c N 4.935 123.549 118.600 0.022 0.000 2.394 15 c HA 0.365 4.936 4.570 0.001 0.000 0.362 15 c C 0.269 174.300 174.090 -0.098 0.000 1.268 15 c CA -0.202 56.136 56.329 0.015 0.000 1.828 15 c CB -0.941 41.561 42.510 -0.013 0.000 2.442 15 c HN 0.620 nan 8.230 nan 0.000 0.549 16 H N 4.401 123.466 119.070 -0.008 0.000 2.573 16 H HA 0.244 4.800 4.556 0.001 0.000 0.351 16 H C -1.585 173.720 175.328 -0.038 0.000 1.163 16 H CA -1.190 54.842 56.048 -0.027 0.000 1.205 16 H CB 2.080 31.823 29.762 -0.032 0.000 1.605 16 H HN 0.423 nan 8.280 nan 0.000 0.525 17 P HA -0.056 nan 4.420 nan 0.000 0.222 17 P C 0.899 178.156 177.300 -0.071 0.000 1.153 17 P CA 0.766 63.854 63.100 -0.020 0.000 0.798 17 P CB 0.952 32.633 31.700 -0.032 0.000 0.796 18 V N -3.289 116.563 119.914 -0.104 0.000 3.177 18 V HA 0.283 4.403 4.120 0.001 0.000 0.219 18 V C 0.499 176.306 176.094 -0.477 0.000 1.344 18 V CA 0.406 62.496 62.300 -0.350 0.000 1.324 18 V CB -0.017 31.514 31.823 -0.487 0.000 1.165 18 V HN -0.169 nan 8.190 nan 0.000 0.510 19 F N -0.601 119.348 119.950 -0.002 0.000 2.565 19 F HA 0.570 5.098 4.527 0.000 0.000 0.313 19 F C 0.049 175.750 175.800 -0.166 0.000 1.091 19 F CA -0.867 57.099 58.000 -0.056 0.000 0.915 19 F CB 1.390 40.351 39.000 -0.065 0.000 1.208 19 F HN -0.017 nan 8.300 nan 0.000 0.453 20 c N 3.081 121.698 118.600 0.029 0.000 2.662 20 c HA 0.254 4.825 4.570 0.001 0.000 0.420 20 c C -1.787 172.120 174.090 -0.305 0.000 1.314 20 c CA -0.878 55.312 56.329 -0.231 0.000 1.963 20 c CB -0.329 42.149 42.510 -0.052 0.000 2.686 20 c HN 0.436 nan 8.230 nan 0.000 0.609 21 P HA 0.133 nan 4.420 nan 0.000 0.269 21 P C -0.140 177.072 177.300 -0.146 0.000 1.217 21 P CA -0.154 62.703 63.100 -0.404 0.000 0.783 21 P CB 0.421 31.707 31.700 -0.690 0.000 0.898 22 R N 1.932 122.388 120.500 -0.074 0.000 2.590 22 R HA 0.107 4.447 4.340 0.001 0.000 0.274 22 R C 0.654 177.007 176.300 0.088 0.000 1.061 22 R CA 0.270 56.366 56.100 -0.006 0.000 1.081 22 R CB 0.041 30.323 30.300 -0.030 0.000 0.984 22 R HN 0.486 nan 8.270 nan 0.000 0.448 23 R N 0.138 120.693 120.500 0.092 0.000 3.205 23 R HA -0.238 4.103 4.340 0.001 0.000 0.425 23 R C -0.536 175.842 176.300 0.131 0.000 0.465 23 R CA 1.243 57.401 56.100 0.097 0.000 1.455 23 R CB -1.624 28.731 30.300 0.092 0.000 1.999 23 R HN 0.589 nan 8.270 nan 0.000 0.317 24 Y N 2.194 122.475 120.300 -0.031 0.000 2.346 24 Y HA 0.162 4.712 4.550 0.001 0.000 0.330 24 Y C 0.967 176.856 175.900 -0.019 0.000 1.178 24 Y CA -0.102 57.983 58.100 -0.024 0.000 1.331 24 Y CB 0.686 39.120 38.460 -0.043 0.000 1.253 24 Y HN -0.059 nan 8.280 nan 0.000 0.529 25 K N 3.582 124.041 120.400 0.098 0.000 2.183 25 K HA 0.144 4.465 4.320 0.001 0.000 0.274 25 K C -0.697 175.954 176.600 0.084 0.000 1.009 25 K CA -0.660 55.666 56.287 0.065 0.000 0.888 25 K CB 0.873 33.387 32.500 0.023 0.000 1.078 25 K HN 0.663 nan 8.250 nan 0.000 0.459 26 Q N 5.225 125.068 119.800 0.071 0.000 2.293 26 Q HA 0.127 4.468 4.340 0.001 0.000 0.263 26 Q C 0.419 176.451 176.000 0.053 0.000 1.002 26 Q CA -0.144 55.701 55.803 0.070 0.000 0.910 26 Q CB 0.578 29.354 28.738 0.063 0.000 1.185 26 Q HN 0.812 nan 8.270 nan 0.000 0.401 27 I N 0.774 121.376 120.570 0.054 0.000 3.974 27 I HA 0.565 4.735 4.170 0.001 0.000 0.334 27 I C 0.404 176.543 176.117 0.036 0.000 1.437 27 I CA -0.041 61.283 61.300 0.040 0.000 1.113 27 I CB 0.410 38.432 38.000 0.036 0.000 1.063 27 I HN 0.667 nan 8.210 nan 0.000 0.400 28 G N 1.459 110.283 108.800 0.040 0.000 2.356 28 G HA2 0.215 4.176 3.960 0.001 0.000 0.266 28 G HA3 0.215 4.176 3.960 0.001 0.000 0.266 28 G C -0.622 174.300 174.900 0.036 0.000 1.312 28 G CA -0.032 45.087 45.100 0.033 0.000 0.922 28 G HN 0.368 nan 8.290 nan 0.000 0.480 29 T N -3.360 111.210 114.554 0.028 0.000 2.905 29 T HA 0.572 4.922 4.350 0.001 0.000 0.283 29 T C -0.088 174.627 174.700 0.024 0.000 1.031 29 T CA -0.041 62.074 62.100 0.025 0.000 1.002 29 T CB 1.781 70.657 68.868 0.014 0.000 1.200 29 T HN 1.167 nan 8.240 nan 0.000 0.560 30 c N 1.067 119.678 118.600 0.018 0.000 2.660 30 c HA 0.800 5.370 4.570 0.001 0.000 0.265 30 c C 1.658 175.750 174.090 0.004 0.000 1.573 30 c CA 0.158 56.495 56.329 0.014 0.000 1.751 30 c CB -1.411 41.108 42.510 0.015 0.000 3.033 30 c HN 1.384 nan 8.230 nan 0.000 0.511 31 G N 1.281 110.083 108.800 0.003 0.000 4.045 31 G HA2 -0.180 3.781 3.960 0.001 0.000 0.261 31 G HA3 -0.180 3.781 3.960 0.001 0.000 0.261 31 G C -0.024 174.873 174.900 -0.004 0.000 1.772 31 G CA -0.385 44.715 45.100 -0.001 0.000 1.264 31 G HN 0.337 nan 8.290 nan 0.000 0.609 32 L N 3.385 124.603 121.223 -0.008 0.000 2.514 32 L HA 0.255 4.595 4.340 0.001 0.000 0.280 32 L C -1.567 175.293 176.870 -0.015 0.000 1.223 32 L CA -1.158 53.674 54.840 -0.012 0.000 0.864 32 L CB 0.281 42.331 42.059 -0.016 0.000 1.118 32 L HN 0.256 nan 8.230 nan 0.000 0.494 33 P HA -0.022 nan 4.420 nan 0.000 0.263 33 P C 0.699 177.979 177.300 -0.034 0.000 1.175 33 P CA 1.012 64.100 63.100 -0.021 0.000 0.761 33 P CB 0.598 32.286 31.700 -0.020 0.000 0.794 34 G N 1.451 110.227 108.800 -0.040 0.000 2.268 34 G HA2 -0.244 3.717 3.960 0.001 0.000 0.240 34 G HA3 -0.244 3.717 3.960 0.001 0.000 0.240 34 G C 0.402 175.263 174.900 -0.064 0.000 1.010 34 G CA 0.323 45.382 45.100 -0.068 0.000 0.618 34 G HN 0.850 nan 8.290 nan 0.000 0.516 35 T N 0.001 114.534 114.554 -0.035 0.000 2.898 35 T HA 0.583 4.934 4.350 0.001 0.000 0.301 35 T C -0.164 174.541 174.700 0.009 0.000 1.049 35 T CA 0.152 62.243 62.100 -0.014 0.000 1.095 35 T CB 1.811 70.675 68.868 -0.007 0.000 0.976 35 T HN 0.343 nan 8.240 nan 0.000 0.539 36 K N 1.334 121.758 120.400 0.041 0.000 2.378 36 K HA 0.433 4.754 4.320 0.001 0.000 0.252 36 K C -1.034 175.624 176.600 0.096 0.000 0.931 36 K CA -0.657 55.669 56.287 0.065 0.000 0.794 36 K CB 1.960 34.504 32.500 0.073 0.000 1.181 36 K HN 0.786 nan 8.250 nan 0.000 0.425 37 c N 3.276 121.926 118.600 0.083 0.000 2.265 37 c HA 0.492 5.063 4.570 0.001 0.000 0.332 37 c C -0.092 174.072 174.090 0.123 0.000 1.248 37 c CA -0.258 56.129 56.329 0.098 0.000 1.727 37 c CB -1.362 41.187 42.510 0.066 0.000 2.348 37 c HN 0.746 nan 8.230 nan 0.000 0.519 38 c N 6.267 124.979 118.600 0.186 0.000 2.340 38 c HA 0.492 5.062 4.570 0.001 0.000 0.323 38 c C -0.141 174.122 174.090 0.288 0.000 1.260 38 c CA -0.816 55.659 56.329 0.244 0.000 1.464 38 c CB 0.548 43.215 42.510 0.263 0.000 2.156 38 c HN 0.909 nan 8.230 nan 0.000 0.476 39 K N 3.765 124.263 120.400 0.164 0.000 2.227 39 K HA 0.330 4.651 4.320 0.001 0.000 0.280 39 K C 0.286 176.752 176.600 -0.223 0.000 1.041 39 K CA -0.247 56.053 56.287 0.023 0.000 0.905 39 K CB 0.668 33.166 32.500 -0.003 0.000 1.068 39 K HN 0.848 nan 8.250 nan 0.000 0.470 40 K N 3.912 124.057 120.400 -0.425 0.000 2.219 40 K HA 0.278 4.598 4.320 0.001 0.000 0.258 40 K C -2.273 174.015 176.600 -0.520 0.000 1.008 40 K CA -1.299 54.386 56.287 -1.004 0.000 0.928 40 K CB -0.040 32.044 32.500 -0.693 0.000 0.983 40 K HN 0.271 nan 8.250 nan 0.000 0.484 41 P HA 0.000 nan 4.420 nan 0.000 0.000 41 P CA 0.000 62.968 63.100 -0.220 0.000 0.000 41 P CB 0.000 31.611 31.700 -0.149 0.000 0.000