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 3mrz_1_1 DATA FIRST_RESID 36 DATA SEQUENCE VPARIIcGcG NVIETYSTKP EIYVEVcSKc 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 36 V HA 0.000 nan 4.120 nan 0.000 0.244 36 V C 0.000 176.060 176.094 -0.057 0.000 1.182 36 V CA 0.000 62.348 62.300 0.080 0.000 1.235 36 V CB 0.000 31.833 31.823 0.017 0.000 1.184 37 P HA 0.344 nan 4.420 nan 0.000 0.267 37 P C 0.144 177.268 177.300 -0.293 0.000 1.328 37 P CA 0.691 63.472 63.100 -0.532 0.000 0.990 37 P CB 0.706 32.156 31.700 -0.417 0.000 1.168 38 A N 5.718 128.391 122.820 -0.245 0.000 2.444 38 A HA 0.128 4.448 4.320 0.000 0.000 0.287 38 A C 0.613 178.105 177.584 -0.153 0.000 1.195 38 A CA -0.420 51.528 52.037 -0.148 0.000 0.858 38 A CB -0.341 18.608 19.000 -0.086 0.000 1.117 38 A HN 0.391 nan 8.150 nan 0.000 0.521 39 R N 2.721 123.130 120.500 -0.152 0.000 2.248 39 R HA 0.224 4.564 4.340 0.000 0.000 0.337 39 R C -0.997 175.219 176.300 -0.141 0.000 1.106 39 R CA -0.440 55.576 56.100 -0.140 0.000 0.959 39 R CB 0.268 30.486 30.300 -0.136 0.000 1.075 39 R HN 0.599 nan 8.270 nan 0.000 0.480 40 I N 4.510 125.017 120.570 -0.105 0.000 2.483 40 I HA -0.060 4.110 4.170 0.000 0.000 0.291 40 I C 0.685 176.755 176.117 -0.078 0.000 1.112 40 I CA 0.363 61.611 61.300 -0.087 0.000 1.350 40 I CB 0.414 38.384 38.000 -0.050 0.000 1.419 40 I HN 0.481 nan 8.210 nan 0.000 0.523 41 I N 6.758 127.268 120.570 -0.100 0.000 3.257 41 I HA 0.074 4.244 4.170 0.000 0.000 0.325 41 I C 0.346 176.475 176.117 0.019 0.000 1.287 41 I CA -0.427 60.841 61.300 -0.052 0.000 1.263 41 I CB -1.086 36.861 38.000 -0.090 0.000 1.550 41 I HN 0.549 nan 8.210 nan 0.000 0.505 42 c N 0.519 119.125 118.600 0.010 0.000 2.633 42 c HA 0.421 4.991 4.570 0.000 0.000 0.415 42 c C 1.489 175.599 174.090 0.032 0.000 1.393 42 c CA -0.912 55.433 56.329 0.027 0.000 1.700 42 c CB -0.639 41.879 42.510 0.014 0.000 2.541 42 c HN 0.758 nan 8.230 nan 0.000 0.603 43 G N 2.696 111.521 108.800 0.042 0.000 2.924 43 G HA2 0.374 4.334 3.960 0.000 0.000 0.273 43 G HA3 0.374 4.334 3.960 0.000 0.000 0.273 43 G C 0.710 175.623 174.900 0.022 0.000 0.734 43 G CA 0.286 45.407 45.100 0.036 0.000 2.065 43 G HN 1.784 nan 8.290 nan 0.000 0.580 44 c N -1.072 117.538 118.600 0.017 0.000 4.210 44 c HA 0.580 5.150 4.570 0.000 0.000 0.334 44 c C 1.055 175.150 174.090 0.008 0.000 2.231 44 c CA 0.016 56.352 56.329 0.011 0.000 1.540 44 c CB -0.142 42.374 42.510 0.010 0.000 2.780 44 c HN 1.674 nan 8.230 nan 0.000 0.536 45 G N 1.613 110.417 108.800 0.008 0.000 2.462 45 G HA2 0.028 3.988 3.960 0.000 0.000 0.124 45 G HA3 0.028 3.988 3.960 0.000 0.000 0.124 45 G C -0.844 174.057 174.900 0.001 0.000 1.062 45 G CA 0.241 45.344 45.100 0.004 0.000 0.764 45 G HN 0.966 nan 8.290 nan 0.000 0.485 46 N N -0.461 118.238 118.700 -0.001 0.000 2.537 46 N HA 0.469 5.209 4.740 0.000 0.000 0.281 46 N C -1.256 174.246 175.510 -0.014 0.000 1.097 46 N CA -0.555 52.491 53.050 -0.007 0.000 0.964 46 N CB 2.132 40.616 38.487 -0.005 0.000 1.588 46 N HN 0.074 nan 8.380 nan 0.000 0.511 47 V N 4.665 124.567 119.914 -0.021 0.000 2.340 47 V HA 0.440 4.560 4.120 0.000 0.000 0.277 47 V C -0.478 175.591 176.094 -0.041 0.000 1.017 47 V CA -0.500 61.779 62.300 -0.036 0.000 0.820 47 V CB 0.593 32.394 31.823 -0.038 0.000 1.028 47 V HN 0.497 nan 8.190 nan 0.000 0.436 48 I N 3.235 123.778 120.570 -0.046 0.000 2.385 48 I HA 0.452 4.622 4.170 0.000 0.000 0.294 48 I C 0.373 176.445 176.117 -0.075 0.000 0.988 48 I CA -0.462 60.810 61.300 -0.047 0.000 1.265 48 I CB 1.280 39.261 38.000 -0.032 0.000 1.388 48 I HN 0.393 nan 8.210 nan 0.000 0.480 49 E N 4.364 124.512 120.200 -0.087 0.000 2.069 49 E HA 0.250 4.600 4.350 0.000 0.000 0.254 49 E C -0.010 176.475 176.600 -0.190 0.000 1.088 49 E CA -0.097 56.212 56.400 -0.151 0.000 1.017 49 E CB 0.161 29.771 29.700 -0.150 0.000 1.226 49 E HN 0.632 nan 8.360 nan 0.000 0.458 50 T N 0.526 114.985 114.554 -0.159 0.000 4.022 50 T HA 0.256 4.606 4.350 0.000 0.000 0.347 50 T C -0.367 174.171 174.700 -0.269 0.000 1.227 50 T CA 0.072 62.120 62.100 -0.087 0.000 0.898 50 T CB 0.114 68.980 68.868 -0.003 0.000 2.033 50 T HN 0.234 nan 8.240 nan 0.000 0.525 51 Y N -0.258 120.032 120.300 -0.016 0.000 2.330 51 Y HA 0.574 5.124 4.550 0.000 0.000 0.324 51 Y C 0.023 175.914 175.900 -0.014 0.000 1.093 51 Y CA -0.494 57.597 58.100 -0.015 0.000 1.103 51 Y CB 2.192 40.645 38.460 -0.011 0.000 1.183 51 Y HN 0.639 nan 8.280 nan 0.000 0.433 52 S N 0.753 116.510 115.700 0.096 0.000 2.656 52 S HA 0.391 4.861 4.470 0.000 0.000 0.265 52 S C -1.094 173.523 174.600 0.028 0.000 1.110 52 S CA -0.563 57.671 58.200 0.056 0.000 0.821 52 S CB 0.608 63.824 63.200 0.027 0.000 1.099 52 S HN 0.716 nan 8.310 nan 0.000 0.471 53 T N 1.515 116.082 114.554 0.022 0.000 2.902 53 T HA 0.469 4.819 4.350 0.000 0.000 0.301 53 T C -0.657 174.041 174.700 -0.005 0.000 1.012 53 T CA 0.106 62.214 62.100 0.012 0.000 1.151 53 T CB -0.432 68.444 68.868 0.014 0.000 0.946 53 T HN 0.893 nan 8.240 nan 0.000 0.542 54 K N 2.558 122.952 120.400 -0.010 0.000 6.865 54 K HA -0.106 4.214 4.320 0.000 0.000 0.761 54 K C -2.404 174.161 176.600 -0.059 0.000 2.274 54 K CA 0.397 56.669 56.287 -0.026 0.000 1.700 54 K CB -1.076 31.416 32.500 -0.015 0.000 1.937 54 K HN 0.387 nan 8.250 nan 0.000 0.307 55 P HA -0.167 nan 4.420 nan 0.000 0.217 55 P C -0.143 177.060 177.300 -0.162 0.000 1.150 55 P CA 1.038 64.070 63.100 -0.113 0.000 0.832 55 P CB 0.259 31.898 31.700 -0.103 0.000 0.787 56 E N 0.617 120.708 120.200 -0.182 0.000 2.323 56 E HA 0.027 4.377 4.350 0.000 0.000 0.313 56 E C -0.033 176.293 176.600 -0.458 0.000 1.236 56 E CA 0.204 56.391 56.400 -0.355 0.000 1.333 56 E CB -0.673 28.862 29.700 -0.275 0.000 1.138 56 E HN 0.254 nan 8.360 nan 0.000 0.492 57 I N 2.478 122.842 120.570 -0.343 0.000 2.294 57 I HA 0.033 4.203 4.170 0.000 0.000 0.295 57 I C 0.100 176.067 176.117 -0.250 0.000 1.098 57 I CA -0.576 60.592 61.300 -0.220 0.000 1.277 57 I CB -0.756 37.175 38.000 -0.114 0.000 1.434 57 I HN 0.128 nan 8.210 nan 0.000 0.498 58 Y N 5.790 126.085 120.300 -0.008 0.000 2.539 58 Y HA 0.323 4.873 4.550 0.000 0.000 0.352 58 Y C 0.707 176.604 175.900 -0.006 0.000 1.004 58 Y CA -0.176 57.920 58.100 -0.007 0.000 1.278 58 Y CB 0.559 39.015 38.460 -0.006 0.000 1.136 58 Y HN 0.293 nan 8.280 nan 0.000 0.528 59 V N 1.885 121.864 119.914 0.108 0.000 3.344 59 V HA 0.644 4.764 4.120 0.000 0.000 0.301 59 V C -0.375 175.755 176.094 0.060 0.000 1.286 59 V CA -1.024 61.315 62.300 0.066 0.000 1.028 59 V CB 2.191 34.031 31.823 0.028 0.000 1.223 59 V HN 0.616 nan 8.190 nan 0.000 0.478 60 E N -1.056 119.166 120.200 0.037 0.000 2.392 60 E HA 0.280 4.630 4.350 0.000 0.000 0.281 60 E C -0.657 175.955 176.600 0.019 0.000 1.088 60 E CA -0.449 55.968 56.400 0.029 0.000 0.850 60 E CB 1.429 31.147 29.700 0.029 0.000 1.267 60 E HN 1.158 nan 8.360 nan 0.000 0.438 61 V N -0.762 119.161 119.914 0.015 0.000 5.487 61 V HA -0.338 3.782 4.120 0.000 0.000 0.302 61 V C 1.268 177.367 176.094 0.009 0.000 0.511 61 V CA 1.233 63.539 62.300 0.011 0.000 0.684 61 V CB -3.399 28.430 31.823 0.010 0.000 0.458 61 V HN 0.971 nan 8.190 nan 0.000 1.195 62 c N -0.395 118.210 118.600 0.008 0.000 2.825 62 c HA 0.539 5.109 4.570 0.000 0.000 0.279 62 c C 2.534 176.627 174.090 0.004 0.000 1.910 62 c CA 0.258 56.591 56.329 0.006 0.000 1.960 62 c CB 0.163 42.675 42.510 0.003 0.000 1.951 62 c HN 1.141 nan 8.230 nan 0.000 0.587 63 S N -0.326 115.376 115.700 0.003 0.000 2.507 63 S HA -0.149 4.321 4.470 0.000 0.000 0.235 63 S C 1.522 176.123 174.600 0.002 0.000 0.988 63 S CA 1.306 59.508 58.200 0.003 0.000 0.944 63 S CB -0.597 62.605 63.200 0.002 0.000 0.762 63 S HN 0.815 nan 8.310 nan 0.000 0.526 64 K N 1.064 121.465 120.400 0.002 0.000 2.366 64 K HA 0.084 4.404 4.320 0.000 0.000 0.198 64 K C 0.516 177.118 176.600 0.003 0.000 1.044 64 K CA 0.834 57.122 56.287 0.002 0.000 0.973 64 K CB -0.261 32.240 32.500 0.001 0.000 0.767 64 K HN 0.785 nan 8.250 nan 0.000 0.475 65 c N 0.000 118.602 118.600 0.004 0.000 2.653 65 c HA 0.000 4.570 4.570 0.000 0.000 0.325 65 c CA 0.000 56.331 56.329 0.004 0.000 1.963 65 c CB 0.000 42.513 42.510 0.005 0.000 2.134 65 c HN 0.000 nan 8.230 nan 0.000 0.568