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 1egp_1_B DATA FIRST_RESID 49 DATA SEQUENCE YNRVRVFYNP GTNVVNHVPH VG 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 49 Y HA 0.000 4.553 4.550 0.005 0.000 0.201 49 Y C 0.000 175.905 175.900 0.008 0.000 1.272 49 Y CA 0.000 58.103 58.100 0.006 0.000 1.940 49 Y CB 0.000 38.463 38.460 0.005 0.000 1.050 50 N N 6.787 125.040 118.700 -0.746 0.000 2.491 50 N HA 0.245 4.679 4.740 -0.509 0.000 0.274 50 N C -1.808 173.301 175.510 -0.670 0.000 1.023 50 N CA -0.002 52.714 53.050 -0.557 0.000 0.902 50 N CB 1.605 39.948 38.487 -0.241 0.000 1.267 50 N HN 0.089 8.113 8.380 -0.593 0.000 0.503 51 R N 4.150 124.276 120.500 -0.624 0.000 2.349 51 R HA 0.149 4.292 4.340 -0.329 0.000 0.299 51 R C -1.946 174.270 176.300 -0.140 0.000 1.027 51 R CA -0.048 55.853 56.100 -0.332 0.000 0.958 51 R CB 0.989 31.224 30.300 -0.110 0.000 1.047 51 R HN 0.304 8.250 8.270 -0.540 0.000 0.468 52 V N 5.328 125.189 119.914 -0.088 0.000 2.482 52 V HA 0.269 4.373 4.120 -0.028 0.000 0.295 52 V C -0.490 175.567 176.094 -0.061 0.000 1.026 52 V CA -0.631 61.638 62.300 -0.052 0.000 0.856 52 V CB 1.509 33.302 31.823 -0.051 0.000 1.001 52 V HN 0.354 8.492 8.190 -0.086 0.000 0.424 53 R N 8.496 128.957 120.500 -0.066 0.000 2.221 53 R HA 0.274 4.479 4.340 -0.225 0.000 0.327 53 R C -1.614 174.547 176.300 -0.231 0.000 1.033 53 R CA -0.621 55.362 56.100 -0.196 0.000 0.887 53 R CB 0.898 31.061 30.300 -0.229 0.000 1.057 53 R HN 0.305 8.567 8.270 -0.012 0.000 0.455 54 V N 3.497 123.236 119.914 -0.292 0.000 2.409 54 V HA 0.160 4.282 4.120 0.003 0.000 0.291 54 V C -0.919 175.067 176.094 -0.180 0.000 1.020 54 V CA -0.803 61.424 62.300 -0.122 0.000 0.848 54 V CB 1.325 33.133 31.823 -0.026 0.000 0.990 54 V HN 0.188 8.198 8.190 -0.299 0.000 0.430 55 F N 7.227 127.257 119.950 0.133 0.000 2.421 55 F HA 0.277 4.857 4.527 0.087 0.000 0.337 55 F C -1.315 174.633 175.800 0.247 0.000 1.105 55 F CA -0.856 57.227 58.000 0.137 0.000 1.049 55 F CB 2.031 41.070 39.000 0.065 0.000 1.139 55 F HN 0.257 8.791 8.300 0.389 0.000 0.479 56 Y N -1.235 119.222 120.300 0.261 0.000 2.588 56 Y HA 0.450 5.350 4.550 0.137 -0.267 0.343 56 Y C -2.134 173.852 175.900 0.143 0.000 1.065 56 Y CA -3.056 55.139 58.100 0.159 0.000 1.038 56 Y CB 2.482 40.989 38.460 0.078 0.000 1.297 56 Y HN -0.095 8.202 8.280 0.029 0.000 0.467 57 N N 1.117 119.933 118.700 0.194 0.000 2.422 57 N HA 0.421 5.164 4.740 0.005 0.000 0.264 57 N C -1.158 174.448 175.510 0.160 0.000 1.063 57 N CA -3.222 49.881 53.050 0.088 0.000 0.959 57 N CB 1.455 39.991 38.487 0.082 0.000 1.087 57 N HN 0.217 8.765 8.380 0.279 0.000 0.483 58 P HA -0.028 4.576 4.420 0.307 0.000 0.219 58 P C 0.180 177.554 177.300 0.124 0.000 1.150 58 P CA 1.333 64.512 63.100 0.132 0.000 0.814 58 P CB 0.309 32.030 31.700 0.036 0.000 0.787 59 G N -0.654 108.193 108.800 0.078 0.000 2.414 59 G HA2 -0.230 3.762 3.960 0.053 0.000 0.215 59 G HA3 -0.230 3.783 3.960 0.045 -0.026 0.215 59 G C 0.918 175.855 174.900 0.063 0.000 1.188 59 G CA 1.297 46.432 45.100 0.059 0.000 0.783 59 G HN 0.305 8.818 8.290 0.060 -0.188 0.537 60 T N -2.139 112.458 114.554 0.071 0.000 3.051 60 T HA -0.080 4.296 4.350 0.043 0.000 0.255 60 T C 0.944 175.688 174.700 0.073 0.000 1.085 60 T CA -0.410 61.726 62.100 0.060 0.000 1.109 60 T CB 1.418 70.316 68.868 0.051 0.000 0.921 60 T HN -0.575 7.945 8.240 0.077 -0.234 0.488 61 N N -2.620 116.159 118.700 0.132 0.000 2.925 61 N HA -0.353 4.525 4.740 0.183 -0.029 0.244 61 N C -1.859 173.694 175.510 0.072 0.000 1.000 61 N CA 2.020 55.139 53.050 0.115 0.000 0.895 61 N CB -0.455 38.046 38.487 0.023 0.000 1.119 61 N HN 0.205 8.595 8.380 0.176 0.096 0.569 62 V N 0.259 120.240 119.914 0.112 0.000 2.483 62 V HA 0.101 4.248 4.120 0.046 0.000 0.295 62 V C -0.591 175.585 176.094 0.137 0.000 1.035 62 V CA -1.674 60.673 62.300 0.080 0.000 0.896 62 V CB 1.980 33.830 31.823 0.044 0.000 0.986 62 V HN -0.669 7.551 8.190 0.134 0.050 0.447 63 V N 7.701 127.680 119.914 0.109 0.000 2.485 63 V HA -0.203 4.223 4.120 0.214 -0.178 0.287 63 V C 0.370 176.503 176.094 0.066 0.000 1.022 63 V CA 0.976 63.356 62.300 0.133 0.000 1.067 63 V CB -1.017 30.860 31.823 0.090 0.000 0.967 63 V HN 0.493 8.719 8.190 0.061 0.000 0.479 64 N N 7.377 126.110 118.700 0.056 0.000 2.170 64 N HA 0.056 4.735 4.740 -0.102 0.000 0.222 64 N C -0.732 174.550 175.510 -0.379 0.000 1.218 64 N CA 0.024 52.992 53.050 -0.136 0.000 0.889 64 N CB 1.336 39.726 38.487 -0.161 0.000 1.083 64 N HN 0.177 8.656 8.380 0.165 0.000 0.520 65 H N 0.076 119.187 119.070 0.069 0.000 2.771 65 H HA 0.165 4.736 4.556 0.024 0.000 0.361 65 H C -1.163 174.179 175.328 0.023 0.000 1.108 65 H CA -0.821 55.256 56.048 0.048 0.000 1.201 65 H CB 3.321 33.116 29.762 0.055 0.000 1.681 65 H HN -0.510 7.846 8.280 0.127 0.000 0.534 66 V N 5.451 125.408 119.914 0.073 0.000 2.485 66 V HA -0.092 3.991 4.120 -0.062 0.000 0.287 66 V C -1.664 174.277 176.094 -0.255 0.000 1.022 66 V CA -0.965 61.283 62.300 -0.087 0.000 1.067 66 V CB -0.159 31.594 31.823 -0.117 0.000 0.967 66 V HN 0.293 8.541 8.190 0.097 0.000 0.479 67 P HA 0.105 4.459 4.420 -0.110 0.000 0.275 67 P C -1.568 175.497 177.300 -0.391 0.000 1.228 67 P CA -0.361 62.636 63.100 -0.172 0.000 0.786 67 P CB 1.062 32.731 31.700 -0.052 0.000 0.927 68 H N 1.821 120.934 119.070 0.071 0.000 2.768 68 H HA 0.231 4.807 4.556 0.033 0.000 0.371 68 H C -0.555 174.785 175.328 0.020 0.000 1.151 68 H CA -0.857 55.216 56.048 0.042 0.000 1.165 68 H CB 2.493 32.282 29.762 0.045 0.000 1.722 68 H HN 0.382 8.676 8.280 0.024 0.000 0.543 69 V N 2.333 122.324 119.914 0.128 0.000 2.655 69 V HA 0.034 4.328 4.120 0.004 -0.171 0.300 69 V C 1.020 177.146 176.094 0.053 0.000 1.044 69 V CA 0.778 63.102 62.300 0.040 0.000 1.095 69 V CB -0.433 31.390 31.823 0.001 0.000 0.952 69 V HN 0.461 8.735 8.190 0.139 0.000 0.485 70 G N 0.000 108.816 108.800 0.026 0.000 5.446 70 G HA2 0.000 nan 3.960 nan 0.000 0.244 70 G HA3 0.000 3.995 3.960 0.059 0.000 0.244 70 G CA 0.000 45.125 45.100 0.041 0.000 0.502 70 G HN 0.000 8.285 8.290 -0.008 0.000 0.925