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 1miu_1_B DATA FIRST_RESID 7 DATA SEQUENCE PVDLGLLEED DEFEEFPAEX XXXXXXXXXX HVWEDNWDDX XXXDDFSNQL DATA SEQUENCE RAELEKH 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 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.298 177.300 -0.004 0.000 1.155 7 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 7 P CB 0.000 31.698 31.700 -0.003 0.000 0.726 8 V N 2.686 122.598 119.914 -0.004 0.000 2.353 8 V HA 0.265 4.385 4.120 0.000 0.000 0.264 8 V C 0.476 176.567 176.094 -0.004 0.000 1.049 8 V CA -0.418 61.879 62.300 -0.004 0.000 0.896 8 V CB 1.158 32.978 31.823 -0.004 0.000 1.025 8 V HN 0.843 nan 8.190 nan 0.000 0.475 9 D N 4.831 125.229 120.400 -0.005 0.000 2.357 9 D HA 0.058 4.698 4.640 0.000 0.000 0.265 9 D C 1.288 177.585 176.300 -0.005 0.000 1.334 9 D CA 0.181 54.179 54.000 -0.005 0.000 0.984 9 D CB 0.700 41.497 40.800 -0.005 0.000 1.077 9 D HN 0.465 nan 8.370 nan 0.000 0.514 10 L N 2.951 124.171 121.223 -0.004 0.000 2.089 10 L HA -0.158 4.182 4.340 0.000 0.000 0.213 10 L C 2.349 179.216 176.870 -0.006 0.000 1.079 10 L CA 1.388 56.226 54.840 -0.005 0.000 0.758 10 L CB -0.766 41.292 42.059 -0.003 0.000 0.891 10 L HN 0.445 nan 8.230 nan 0.000 0.433 11 G N -0.097 108.700 108.800 -0.006 0.000 2.615 11 G HA2 -0.069 3.891 3.960 0.000 0.000 0.213 11 G HA3 -0.069 3.891 3.960 0.000 0.000 0.213 11 G C 1.451 176.346 174.900 -0.009 0.000 1.135 11 G CA 0.454 45.550 45.100 -0.007 0.000 0.772 11 G HN 0.352 nan 8.290 nan 0.000 0.542 12 L N -0.932 120.285 121.223 -0.009 0.000 2.717 12 L HA 0.362 4.702 4.340 0.000 0.000 0.239 12 L C 0.598 177.461 176.870 -0.011 0.000 1.086 12 L CA -0.617 54.217 54.840 -0.010 0.000 0.897 12 L CB 0.194 42.248 42.059 -0.009 0.000 1.214 12 L HN 0.076 nan 8.230 nan 0.000 0.508 13 L N 2.076 123.294 121.223 -0.010 0.000 2.628 13 L HA -0.032 4.308 4.340 0.000 0.000 0.274 13 L C 0.739 177.602 176.870 -0.012 0.000 1.209 13 L CA 0.667 55.501 54.840 -0.010 0.000 0.930 13 L CB -0.164 41.890 42.059 -0.007 0.000 1.183 13 L HN 0.061 nan 8.230 nan 0.000 0.492 14 E N 5.038 125.230 120.200 -0.013 0.000 1.842 14 E HA 0.019 4.369 4.350 0.000 0.000 0.278 14 E C -0.024 176.568 176.600 -0.013 0.000 1.171 14 E CA 0.044 56.434 56.400 -0.016 0.000 1.127 14 E CB -0.131 29.559 29.700 -0.016 0.000 1.100 14 E HN 0.670 nan 8.360 nan 0.000 0.456 15 E N 0.814 121.007 120.200 -0.011 0.000 2.422 15 E HA -0.098 4.252 4.350 0.000 0.000 0.260 15 E C 0.880 177.482 176.600 0.003 0.000 1.108 15 E CA -0.228 56.170 56.400 -0.003 0.000 0.943 15 E CB 0.668 30.368 29.700 0.000 0.000 0.961 15 E HN 0.238 nan 8.360 nan 0.000 0.443 16 D N 1.489 121.893 120.400 0.007 0.000 2.160 16 D HA -0.215 4.425 4.640 0.000 0.000 0.189 16 D C 0.741 177.060 176.300 0.031 0.000 1.003 16 D CA 1.872 55.880 54.000 0.013 0.000 0.846 16 D CB -0.111 40.696 40.800 0.012 0.000 0.949 16 D HN 0.501 nan 8.370 nan 0.000 0.446 17 D N -0.361 120.065 120.400 0.044 0.000 2.370 17 D HA 0.013 4.653 4.640 0.000 0.000 0.230 17 D C -0.266 176.108 176.300 0.124 0.000 1.143 17 D CA -0.081 53.970 54.000 0.085 0.000 0.834 17 D CB -0.807 40.042 40.800 0.081 0.000 0.944 17 D HN 0.228 nan 8.370 nan 0.000 0.504 18 E N 1.028 121.260 120.200 0.053 0.000 1.893 18 E HA 0.149 4.499 4.350 0.000 0.000 0.269 18 E C -0.193 176.385 176.600 -0.037 0.000 1.129 18 E CA -0.618 55.765 56.400 -0.028 0.000 0.904 18 E CB 0.063 29.725 29.700 -0.064 0.000 1.077 18 E HN 0.398 nan 8.360 nan 0.000 0.407 19 F N 0.642 120.577 119.950 -0.025 0.000 2.440 19 F HA 0.344 4.871 4.527 0.000 0.000 0.323 19 F C 0.306 176.083 175.800 -0.039 0.000 1.192 19 F CA -0.985 56.997 58.000 -0.031 0.000 1.252 19 F CB 0.568 39.544 39.000 -0.040 0.000 1.214 19 F HN 0.061 nan 8.300 nan 0.000 0.578 20 E N 1.327 121.598 120.200 0.119 0.000 2.186 20 E HA 0.171 4.521 4.350 0.000 0.000 0.255 20 E C 0.378 177.055 176.600 0.129 0.000 0.881 20 E CA -0.329 56.086 56.400 0.025 0.000 0.752 20 E CB 1.156 30.880 29.700 0.040 0.000 1.176 20 E HN 0.795 nan 8.360 nan 0.000 0.421 21 E N 3.434 123.656 120.200 0.036 0.000 2.031 21 E HA -0.075 4.275 4.350 0.000 0.000 0.193 21 E C -0.207 176.305 176.600 -0.147 0.000 0.994 21 E CA 0.738 57.086 56.400 -0.086 0.000 0.800 21 E CB 0.085 29.538 29.700 -0.412 0.000 0.752 21 E HN 0.521 nan 8.360 nan 0.000 0.447 22 F N 1.027 121.021 119.950 0.075 0.000 2.451 22 F HA 0.184 4.711 4.527 0.000 0.000 0.356 22 F C -1.758 174.065 175.800 0.039 0.000 1.178 22 F CA -2.067 55.961 58.000 0.046 0.000 1.210 22 F CB 0.766 39.784 39.000 0.029 0.000 1.504 22 F HN 0.088 nan 8.300 nan 0.000 0.598 23 P HA -0.238 nan 4.420 nan 0.000 0.214 23 P C 0.572 177.939 177.300 0.112 0.000 1.169 23 P CA 1.139 64.312 63.100 0.122 0.000 0.908 23 P CB 0.135 31.891 31.700 0.093 0.000 0.791 24 A N -0.536 122.349 122.820 0.107 0.000 2.770 24 A HA 0.384 4.704 4.320 0.000 0.000 0.292 24 A C 0.786 178.412 177.584 0.070 0.000 1.604 24 A CA 0.295 52.375 52.037 0.071 0.000 1.271 24 A CB -1.624 17.407 19.000 0.051 0.000 1.075 24 A HN 0.234 nan 8.150 nan 0.000 0.573 38 V N -0.684 119.104 119.914 -0.209 0.000 0.527 38 V HA -0.213 3.907 4.120 0.000 0.000 0.092 38 V C 0.945 177.050 176.094 0.018 0.000 2.190 38 V CA 2.032 64.252 62.300 -0.134 0.000 3.550 38 V CB -1.795 29.982 31.823 -0.077 0.000 0.840 38 V HN 1.691 nan 8.190 nan 0.000 0.877 39 W N 0.892 122.268 121.300 0.127 0.000 2.689 39 W HA 0.891 5.551 4.660 0.000 0.000 0.340 39 W C -0.391 176.237 176.519 0.180 0.000 1.060 39 W CA -0.797 56.664 57.345 0.193 0.000 1.218 39 W CB 1.486 30.970 29.460 0.038 0.000 1.410 39 W HN 0.370 nan 8.180 nan 0.000 0.528 40 E N 2.488 122.824 120.200 0.228 0.000 2.145 40 E HA 0.108 4.458 4.350 0.000 0.000 0.270 40 E C 0.975 177.549 176.600 -0.044 0.000 0.906 40 E CA -0.270 56.049 56.400 -0.134 0.000 0.761 40 E CB 0.914 30.137 29.700 -0.796 0.000 1.116 40 E HN 0.380 nan 8.360 nan 0.000 0.408 41 D N 3.368 123.809 120.400 0.068 0.000 1.702 41 D HA -0.339 4.301 4.640 0.000 0.000 0.598 41 D C -0.055 176.260 176.300 0.025 0.000 0.885 41 D CA 1.622 55.681 54.000 0.098 0.000 1.652 41 D CB -1.116 39.715 40.800 0.053 0.000 1.098 41 D HN 0.628 nan 8.370 nan 0.000 0.374 42 N N 0.516 119.223 118.700 0.011 0.000 2.483 42 N HA -0.048 4.692 4.740 0.000 0.000 0.264 42 N C 0.854 176.397 175.510 0.055 0.000 1.197 42 N CA -0.524 52.555 53.050 0.047 0.000 0.927 42 N CB 0.600 39.117 38.487 0.049 0.000 1.065 42 N HN 0.369 nan 8.380 nan 0.000 0.461 43 W N 2.274 123.558 121.300 -0.027 0.000 2.208 43 W HA -0.236 4.424 4.660 0.000 0.000 0.329 43 W C 0.093 176.575 176.519 -0.061 0.000 1.277 43 W CA 1.972 59.297 57.345 -0.033 0.000 1.134 43 W CB -0.574 28.880 29.460 -0.011 0.000 1.128 43 W HN 0.662 nan 8.180 nan 0.000 0.477 44 D N 1.293 121.880 120.400 0.311 0.000 2.347 44 D HA 0.064 4.704 4.640 0.000 0.000 0.235 44 D C -0.076 176.259 176.300 0.058 0.000 1.149 44 D CA -0.063 54.029 54.000 0.153 0.000 0.850 44 D CB 0.772 41.640 40.800 0.115 0.000 1.061 44 D HN 0.157 nan 8.370 nan 0.000 0.487 51 D N 0.357 120.838 120.400 0.135 0.000 2.228 51 D HA -0.101 4.539 4.640 0.000 0.000 0.203 51 D C 1.353 177.592 176.300 -0.101 0.000 0.988 51 D CA 0.987 54.967 54.000 -0.033 0.000 0.864 51 D CB -0.071 40.614 40.800 -0.193 0.000 0.928 51 D HN 0.200 nan 8.370 nan 0.000 0.469 52 F N 0.233 120.187 119.950 0.006 0.000 2.765 52 F HA 0.133 4.660 4.527 0.000 0.000 0.302 52 F C 2.208 178.025 175.800 0.028 0.000 1.111 52 F CA -0.106 57.903 58.000 0.015 0.000 1.359 52 F CB 0.138 39.145 39.000 0.012 0.000 1.097 52 F HN -0.188 nan 8.300 nan 0.000 0.577 53 S N -0.915 114.900 115.700 0.191 0.000 2.444 53 S HA 0.042 4.512 4.470 0.000 0.000 0.223 53 S C 0.733 175.378 174.600 0.075 0.000 1.054 53 S CA 0.121 58.394 58.200 0.123 0.000 0.947 53 S CB -0.074 63.187 63.200 0.102 0.000 0.850 53 S HN 0.163 nan 8.310 nan 0.000 0.527 54 N N 3.324 122.056 118.700 0.053 0.000 2.868 54 N HA 0.208 4.948 4.740 0.000 0.000 0.252 54 N C -0.876 174.644 175.510 0.015 0.000 1.130 54 N CA 0.112 53.181 53.050 0.032 0.000 1.026 54 N CB 0.376 38.878 38.487 0.026 0.000 1.335 54 N HN 0.336 nan 8.380 nan 0.000 0.516 55 Q N 1.285 121.098 119.800 0.021 0.000 2.295 55 Q HA 0.074 4.415 4.340 0.000 0.000 0.259 55 Q C 1.036 177.044 176.000 0.013 0.000 0.976 55 Q CA -0.442 55.368 55.803 0.011 0.000 0.923 55 Q CB 1.694 30.446 28.738 0.023 0.000 1.185 55 Q HN 0.475 nan 8.270 nan 0.000 0.410 56 L N 3.659 124.885 121.223 0.004 0.000 2.955 56 L HA -0.159 4.181 4.340 0.000 0.000 0.260 56 L C 0.589 177.467 176.870 0.014 0.000 1.146 56 L CA 1.530 56.374 54.840 0.008 0.000 0.905 56 L CB -0.262 41.797 42.059 -0.001 0.000 1.136 56 L HN 0.550 nan 8.230 nan 0.000 0.438 57 R N -2.680 117.831 120.500 0.019 0.000 2.570 57 R HA 0.270 4.610 4.340 0.000 0.000 0.203 57 R C 1.693 178.008 176.300 0.025 0.000 0.968 57 R CA 0.574 56.687 56.100 0.021 0.000 1.514 57 R CB -0.347 29.964 30.300 0.018 0.000 1.719 57 R HN 0.231 nan 8.270 nan 0.000 0.503 58 A N 1.424 124.259 122.820 0.025 0.000 2.072 58 A HA -0.016 4.304 4.320 0.000 0.000 0.216 58 A C 1.596 179.189 177.584 0.016 0.000 1.156 58 A CA 0.858 52.908 52.037 0.022 0.000 0.701 58 A CB -0.092 18.922 19.000 0.024 0.000 0.816 58 A HN 0.243 nan 8.150 nan 0.000 0.458 59 E N 0.344 120.559 120.200 0.025 0.000 2.085 59 E HA -0.151 4.199 4.350 0.000 0.000 0.194 59 E C 1.481 178.120 176.600 0.066 0.000 0.994 59 E CA 1.023 57.442 56.400 0.032 0.000 0.801 59 E CB -0.351 29.393 29.700 0.072 0.000 0.743 59 E HN 0.573 nan 8.360 nan 0.000 0.453 60 L N 1.207 122.475 121.223 0.075 0.000 2.551 60 L HA -0.158 4.182 4.340 0.000 0.000 0.230 60 L C 1.921 178.827 176.870 0.059 0.000 1.163 60 L CA 0.618 55.509 54.840 0.085 0.000 0.826 60 L CB -0.266 41.827 42.059 0.056 0.000 0.943 60 L HN 0.147 nan 8.230 nan 0.000 0.452 61 E N -0.546 119.670 120.200 0.027 0.000 2.251 61 E HA -0.082 4.269 4.350 0.000 0.000 0.194 61 E C 1.942 178.526 176.600 -0.027 0.000 0.964 61 E CA 0.171 56.575 56.400 0.007 0.000 0.868 61 E CB 0.104 29.807 29.700 0.004 0.000 0.828 61 E HN 0.209 nan 8.360 nan 0.000 0.481 62 K N 0.880 121.230 120.400 -0.083 0.000 2.097 62 K HA -0.079 4.241 4.320 0.000 0.000 0.205 62 K C 0.785 177.219 176.600 -0.276 0.000 1.050 62 K CA 0.929 57.092 56.287 -0.206 0.000 0.938 62 K CB 0.045 32.355 32.500 -0.316 0.000 0.718 62 K HN 0.185 nan 8.250 nan 0.000 0.442 63 H N 0.000 119.076 119.070 0.010 0.000 2.539 63 H HA 0.000 4.556 4.556 0.000 0.000 0.296 63 H CA 0.000 56.053 56.048 0.008 0.000 1.023 63 H CB 0.000 29.767 29.762 0.008 0.000 1.292 63 H HN 0.000 nan 8.280 nan 0.000 0.496