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 1g04_21_A DATA FIRST_RESID 1 DATA SEQUENCE GNDYEDRYYR ENMYRYPNQV YYRPVC 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 4.119 3.960 0.266 0.000 0.244 1 G C 0.000 175.071 174.900 0.284 0.000 0.946 1 G CA 0.000 45.268 45.100 0.280 0.000 0.502 2 N N -1.325 117.495 118.700 0.199 0.000 2.457 2 N HA -0.129 4.747 4.740 0.227 0.000 0.180 2 N C -0.979 174.525 175.510 -0.009 0.000 1.050 2 N CA 1.027 54.167 53.050 0.150 0.000 0.906 2 N CB 0.089 38.620 38.487 0.074 0.000 0.968 2 N HN -0.109 8.370 8.380 0.165 0.000 0.445 3 D N 0.134 120.533 120.400 -0.003 0.000 2.342 3 D HA 0.268 4.569 4.640 -0.564 0.000 0.243 3 D C -1.886 174.383 176.300 -0.052 0.000 1.019 3 D CA -0.004 53.858 54.000 -0.230 0.000 0.864 3 D CB 2.796 43.554 40.800 -0.071 0.000 1.315 3 D HN -0.320 8.084 8.370 0.124 0.040 0.468 4 Y N -3.209 117.123 120.300 0.054 0.000 2.900 4 Y HA 0.082 4.665 4.550 0.055 0.000 0.322 4 Y C -2.146 173.774 175.900 0.033 0.000 1.569 4 Y CA -0.792 57.328 58.100 0.033 0.000 1.099 4 Y CB 1.238 39.693 38.460 -0.008 0.000 2.671 4 Y HN -0.040 7.852 8.280 -0.647 0.000 0.375 5 E N -0.466 119.945 120.200 0.352 0.000 2.721 5 E HA 0.093 4.592 4.350 0.248 0.000 0.392 5 E C -2.139 174.566 176.600 0.175 0.000 1.068 5 E CA 0.669 57.207 56.400 0.230 0.000 0.744 5 E CB 2.843 32.634 29.700 0.153 0.000 1.593 5 E HN 0.195 8.754 8.360 0.330 0.000 0.382 6 D N 2.376 122.875 120.400 0.164 0.000 2.374 6 D HA 0.029 4.691 4.640 0.038 0.000 0.240 6 D C -0.298 176.040 176.300 0.064 0.000 1.229 6 D CA 0.918 54.955 54.000 0.061 0.000 0.895 6 D CB 0.053 40.848 40.800 -0.007 0.000 1.046 6 D HN 0.362 8.883 8.370 0.252 0.000 0.498 7 R N 2.320 122.861 120.500 0.068 0.000 4.886 7 R HA 0.005 4.371 4.340 0.044 0.000 0.061 7 R C -0.892 175.438 176.300 0.050 0.000 0.723 7 R CA 0.595 56.728 56.100 0.055 0.000 1.620 7 R CB 1.447 31.774 30.300 0.046 0.000 1.411 7 R HN -0.241 8.081 8.270 0.086 0.000 0.410 8 Y N 2.252 122.500 120.300 -0.085 0.000 2.846 8 Y HA -0.308 3.953 4.550 -0.482 0.000 0.382 8 Y C 0.363 176.062 175.900 -0.336 0.000 1.265 8 Y CA 1.035 58.959 58.100 -0.294 0.000 1.639 8 Y CB -0.039 38.350 38.460 -0.120 0.000 1.128 8 Y HN 0.160 8.539 8.280 0.165 0.000 0.531 9 Y N 3.852 124.225 120.300 0.122 0.000 2.857 9 Y HA -0.185 4.341 4.550 -0.041 0.000 0.373 9 Y C -0.498 175.344 175.900 -0.097 0.000 1.346 9 Y CA -1.023 57.084 58.100 0.011 0.000 1.736 9 Y CB -1.346 37.130 38.460 0.027 0.000 1.236 9 Y HN 0.192 8.136 8.280 -0.560 0.000 0.507 10 R N 5.780 126.112 120.500 -0.281 0.000 2.288 10 R HA -0.055 3.447 4.340 -1.397 0.000 0.330 10 R C -0.363 175.784 176.300 -0.255 0.000 1.069 10 R CA 0.279 55.955 56.100 -0.707 0.000 0.941 10 R CB -0.455 29.403 30.300 -0.737 0.000 0.998 10 R HN 0.085 8.236 8.270 -0.200 0.000 0.452 11 E N 5.654 125.795 120.200 -0.098 0.000 2.756 11 E HA 0.019 4.373 4.350 0.005 0.000 0.192 11 E C 0.001 176.656 176.600 0.093 0.000 1.022 11 E CA 0.295 56.722 56.400 0.045 0.000 1.224 11 E CB 0.775 30.550 29.700 0.126 0.000 1.252 11 E HN 0.578 8.907 8.360 -0.052 0.000 0.494 12 N N -1.741 117.076 118.700 0.195 0.000 2.595 12 N HA -0.098 4.773 4.740 0.219 0.000 0.337 12 N C -0.658 174.972 175.510 0.201 0.000 0.708 12 N CA 0.513 53.678 53.050 0.190 0.000 1.684 12 N CB 0.050 38.604 38.487 0.112 0.000 1.640 12 N HN -0.096 8.446 8.380 0.270 0.000 1.759 13 M N 0.465 120.165 119.600 0.167 0.000 1.896 13 M HA -0.149 4.407 4.480 0.127 0.000 0.195 13 M C 0.111 176.562 176.300 0.252 0.000 1.281 13 M CA 0.505 55.906 55.300 0.169 0.000 0.880 13 M CB 0.066 32.756 32.600 0.150 0.000 1.181 13 M HN -0.303 8.073 8.290 0.143 0.000 0.349 14 Y N 1.757 122.100 120.300 0.071 0.000 2.644 14 Y HA -0.294 4.263 4.550 0.011 0.000 0.356 14 Y C -1.128 174.865 175.900 0.156 0.000 1.302 14 Y CA 0.701 58.841 58.100 0.067 0.000 1.885 14 Y CB -1.684 36.808 38.460 0.053 0.000 1.597 14 Y HN 0.034 8.499 8.280 0.308 0.000 0.433 15 R N 3.006 123.795 120.500 0.482 0.000 2.555 15 R HA 0.093 4.718 4.340 0.475 0.000 0.312 15 R C -2.256 174.337 176.300 0.488 0.000 0.938 15 R CA -0.655 55.748 56.100 0.506 0.000 1.112 15 R CB 3.249 33.855 30.300 0.509 0.000 1.535 15 R HN 0.313 8.822 8.270 0.414 0.009 0.525 16 Y N -4.030 116.266 120.300 -0.007 0.000 2.598 16 Y HA 0.221 3.625 4.550 -1.910 0.000 0.333 16 Y C -3.241 172.296 175.900 -0.605 0.000 1.196 16 Y CA -2.403 55.267 58.100 -0.718 0.000 1.145 16 Y CB -0.466 37.800 38.460 -0.322 0.000 1.349 16 Y HN -0.801 7.605 8.280 0.209 0.000 0.469 17 P HA 0.060 4.069 4.420 -0.685 0.000 0.203 17 P C -1.422 175.347 177.300 -0.885 0.000 1.211 17 P CA 1.765 64.381 63.100 -0.808 0.000 0.913 17 P CB 0.894 32.302 31.700 -0.487 0.000 0.745 18 N N -6.213 112.202 118.700 -0.475 0.000 2.636 18 N HA -0.016 4.628 4.740 -0.162 0.000 0.356 18 N C -1.693 173.670 175.510 -0.243 0.000 0.580 18 N CA 0.572 53.453 53.050 -0.283 0.000 1.588 18 N CB 0.543 38.873 38.487 -0.260 0.000 1.421 18 N HN -0.090 8.088 8.380 -0.337 0.000 1.781 19 Q N -1.936 117.606 119.800 -0.429 0.000 2.478 19 Q HA -0.337 3.838 4.340 -0.274 0.000 0.286 19 Q C -2.422 173.209 176.000 -0.615 0.000 1.299 19 Q CA 0.875 56.440 55.803 -0.398 0.000 0.826 19 Q CB -1.212 27.518 28.738 -0.014 0.000 1.199 19 Q HN -0.254 7.844 8.270 -0.287 0.000 0.451 20 V N -8.477 110.648 119.914 -1.316 0.000 2.558 20 V HA 0.402 4.282 4.120 -0.400 0.000 0.261 20 V C -1.644 174.014 176.094 -0.726 0.000 0.958 20 V CA -1.158 60.711 62.300 -0.718 0.000 0.852 20 V CB 0.263 31.857 31.823 -0.383 0.000 1.067 20 V HN -0.465 6.286 8.190 -2.399 0.000 0.468 21 Y N 1.598 121.831 120.300 -0.111 0.000 3.035 21 Y HA 0.130 4.443 4.550 -0.394 0.000 0.388 21 Y C -1.942 173.842 175.900 -0.192 0.000 1.268 21 Y CA -2.151 55.753 58.100 -0.326 0.000 1.128 21 Y CB 0.296 38.499 38.460 -0.430 0.000 1.820 21 Y HN -0.654 7.570 8.280 -0.094 0.000 0.432 22 Y N -3.906 116.558 120.300 0.273 0.000 2.928 22 Y HA 0.411 5.113 4.550 0.170 -0.050 0.390 22 Y C -1.049 174.883 175.900 0.052 0.000 1.101 22 Y CA -2.594 55.594 58.100 0.147 0.000 1.777 22 Y CB -1.309 37.204 38.460 0.089 0.000 1.720 22 Y HN 0.251 7.670 8.280 -1.435 0.000 0.484 23 R N -0.073 120.484 120.500 0.095 0.000 2.191 23 R HA 0.427 4.777 4.340 0.016 0.000 0.196 23 R C -0.758 175.541 176.300 -0.001 0.000 0.991 23 R CA 1.094 57.148 56.100 -0.077 0.000 1.075 23 R CB -0.360 29.628 30.300 -0.519 0.000 1.040 23 R HN -0.372 7.936 8.270 0.182 0.071 0.526 24 P HA -0.054 4.398 4.420 0.052 0.000 0.252 24 P C -0.720 176.620 177.300 0.067 0.000 1.265 24 P CA 1.073 64.229 63.100 0.092 0.000 0.775 24 P CB -0.744 31.053 31.700 0.162 0.000 1.128 25 V N -9.715 110.247 119.914 0.079 0.000 3.354 25 V HA 0.066 4.443 4.120 0.043 -0.232 0.258 25 V C 0.459 176.575 176.094 0.037 0.000 1.159 25 V CA -0.610 61.727 62.300 0.062 0.000 1.125 25 V CB -0.359 31.522 31.823 0.096 0.000 0.774 25 V HN -0.807 7.326 8.190 0.099 0.117 0.464 26 C N 0.000 119.319 119.300 0.031 0.000 2.653 26 C HA 0.000 4.469 4.460 0.015 0.000 0.325 26 C CA 0.000 59.027 59.018 0.015 0.000 1.963 26 C CB 0.000 27.743 27.740 0.005 0.000 2.134 26 C HN 0.000 8.218 8.230 0.035 0.033 0.568