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 2qxv_1_B DATA FIRST_RESID 40 DATA SEQUENCE TMFSSNRQKI LERTETLNQE WKQRRIQPV 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 40 T HA 0.000 nan 4.350 nan 0.000 0.228 40 T C 0.000 174.747 174.700 0.078 0.000 1.109 40 T CA 0.000 62.139 62.100 0.065 0.000 1.349 40 T CB 0.000 68.891 68.868 0.039 0.000 0.612 41 M N 1.033 120.682 119.600 0.082 0.000 2.086 41 M HA 0.236 4.716 4.480 0.000 0.000 0.261 41 M C 1.486 177.839 176.300 0.089 0.000 1.067 41 M CA 1.867 57.209 55.300 0.070 0.000 1.116 41 M CB -0.893 31.747 32.600 0.067 0.000 1.348 41 M HN 0.390 nan 8.290 nan 0.000 0.407 42 F N -0.023 119.925 119.950 -0.003 0.000 2.171 42 F HA -0.172 4.355 4.527 0.000 0.000 0.300 42 F C 2.131 177.929 175.800 -0.004 0.000 1.090 42 F CA 1.919 59.917 58.000 -0.004 0.000 1.293 42 F CB -0.477 38.521 39.000 -0.004 0.000 1.013 42 F HN 0.190 nan 8.300 nan 0.000 0.486 43 S N -1.068 114.760 115.700 0.213 0.000 2.371 43 S HA -0.189 4.281 4.470 0.000 0.000 0.224 43 S C 2.198 176.807 174.600 0.014 0.000 1.029 43 S CA 1.217 59.489 58.200 0.120 0.000 0.978 43 S CB -0.575 62.691 63.200 0.110 0.000 0.833 43 S HN 0.473 nan 8.310 nan 0.000 0.466 44 S N 2.088 117.793 115.700 0.008 0.000 2.399 44 S HA -0.117 4.353 4.470 0.000 0.000 0.231 44 S C 1.835 176.402 174.600 -0.054 0.000 1.022 44 S CA 1.099 59.290 58.200 -0.015 0.000 0.983 44 S CB -0.624 62.573 63.200 -0.004 0.000 0.803 44 S HN 0.592 nan 8.310 nan 0.000 0.480 45 N N 0.748 119.388 118.700 -0.100 0.000 2.223 45 N HA -0.185 4.556 4.740 0.000 0.000 0.185 45 N C 1.977 177.392 175.510 -0.158 0.000 1.016 45 N CA 1.040 54.002 53.050 -0.147 0.000 0.863 45 N CB -0.210 38.133 38.487 -0.240 0.000 0.983 45 N HN 0.295 nan 8.380 nan 0.000 0.429 46 R N 1.226 121.626 120.500 -0.166 0.000 2.159 46 R HA -0.055 4.285 4.340 0.000 0.000 0.237 46 R C 2.076 178.332 176.300 -0.073 0.000 1.131 46 R CA 1.232 57.257 56.100 -0.126 0.000 0.982 46 R CB -0.540 29.711 30.300 -0.082 0.000 0.868 46 R HN 0.238 nan 8.270 nan 0.000 0.453 47 Q N 0.668 120.434 119.800 -0.056 0.000 2.079 47 Q HA -0.086 4.254 4.340 0.000 0.000 0.200 47 Q C 1.640 177.617 176.000 -0.039 0.000 0.974 47 Q CA 1.714 57.495 55.803 -0.037 0.000 0.840 47 Q CB 0.008 28.731 28.738 -0.026 0.000 0.898 47 Q HN 0.428 nan 8.270 nan 0.000 0.430 48 K N -0.108 120.262 120.400 -0.050 0.000 2.097 48 K HA -0.053 4.268 4.320 0.000 0.000 0.205 48 K C 2.217 178.789 176.600 -0.048 0.000 1.050 48 K CA 0.959 57.219 56.287 -0.045 0.000 0.938 48 K CB -0.084 32.385 32.500 -0.051 0.000 0.718 48 K HN 0.190 nan 8.250 nan 0.000 0.442 49 I N 1.315 121.847 120.570 -0.064 0.000 2.179 49 I HA -0.287 3.883 4.170 0.000 0.000 0.242 49 I C 2.432 178.522 176.117 -0.045 0.000 1.088 49 I CA 0.994 62.257 61.300 -0.062 0.000 1.357 49 I CB -0.261 37.690 38.000 -0.082 0.000 1.051 49 I HN 0.198 nan 8.210 nan 0.000 0.409 50 L N 0.918 122.117 121.223 -0.040 0.000 2.012 50 L HA -0.258 4.082 4.340 0.000 0.000 0.210 50 L C 2.540 179.398 176.870 -0.020 0.000 1.073 50 L CA 2.033 56.857 54.840 -0.027 0.000 0.748 50 L CB -0.392 41.654 42.059 -0.021 0.000 0.891 50 L HN 0.352 nan 8.230 nan 0.000 0.431 51 E N -0.536 119.652 120.200 -0.019 0.000 2.072 51 E HA -0.230 4.120 4.350 0.000 0.000 0.191 51 E C 2.202 178.796 176.600 -0.011 0.000 0.985 51 E CA 1.078 57.471 56.400 -0.012 0.000 0.801 51 E CB -0.050 29.642 29.700 -0.013 0.000 0.750 51 E HN 0.510 nan 8.360 nan 0.000 0.452 52 R N 0.389 120.879 120.500 -0.017 0.000 2.090 52 R HA -0.059 4.281 4.340 0.000 0.000 0.228 52 R C 2.674 178.966 176.300 -0.014 0.000 1.110 52 R CA 1.693 57.784 56.100 -0.015 0.000 0.973 52 R CB -0.381 29.907 30.300 -0.021 0.000 0.869 52 R HN 0.270 nan 8.270 nan 0.000 0.440 53 T N -0.863 113.677 114.554 -0.023 0.000 2.867 53 T HA -0.130 4.220 4.350 0.000 0.000 0.268 53 T C 1.783 176.475 174.700 -0.014 0.000 1.057 53 T CA 1.242 63.325 62.100 -0.028 0.000 1.136 53 T CB -0.043 68.800 68.868 -0.042 0.000 0.874 53 T HN 0.112 nan 8.240 nan 0.000 0.466 54 E N 1.664 121.861 120.200 -0.004 0.000 2.077 54 E HA -0.092 4.258 4.350 0.000 0.000 0.193 54 E C 2.260 178.877 176.600 0.027 0.000 0.989 54 E CA 1.784 58.191 56.400 0.012 0.000 0.800 54 E CB -1.070 28.636 29.700 0.010 0.000 0.746 54 E HN 0.512 nan 8.360 nan 0.000 0.452 55 T N 1.061 115.626 114.554 0.019 0.000 2.708 55 T HA -0.109 4.241 4.350 0.000 0.000 0.266 55 T C 1.831 176.556 174.700 0.043 0.000 1.037 55 T CA 1.479 63.595 62.100 0.027 0.000 1.146 55 T CB -0.286 68.591 68.868 0.016 0.000 0.865 55 T HN 0.135 nan 8.240 nan 0.000 0.435 56 L N 0.935 122.178 121.223 0.033 0.000 2.083 56 L HA -0.094 4.246 4.340 0.000 0.000 0.209 56 L C 2.590 179.518 176.870 0.096 0.000 1.083 56 L CA 1.135 56.003 54.840 0.047 0.000 0.752 56 L CB -0.575 41.489 42.059 0.009 0.000 0.899 56 L HN 0.241 nan 8.230 nan 0.000 0.433 57 N N -0.644 118.103 118.700 0.079 0.000 2.188 57 N HA -0.185 4.555 4.740 0.000 0.000 0.184 57 N C 1.955 177.623 175.510 0.264 0.000 1.018 57 N CA 0.963 54.107 53.050 0.156 0.000 0.858 57 N CB 0.118 38.652 38.487 0.078 0.000 0.989 57 N HN 0.192 nan 8.380 nan 0.000 0.426 58 Q N 0.571 120.462 119.800 0.152 0.000 2.079 58 Q HA -0.089 4.251 4.340 0.000 0.000 0.200 58 Q C 1.711 177.777 176.000 0.110 0.000 0.974 58 Q CA 1.154 57.028 55.803 0.117 0.000 0.840 58 Q CB -0.276 28.503 28.738 0.067 0.000 0.898 58 Q HN 0.613 nan 8.270 nan 0.000 0.430 59 E N -0.508 119.761 120.200 0.115 0.000 2.110 59 E HA -0.194 4.156 4.350 0.000 0.000 0.193 59 E C 1.718 178.396 176.600 0.129 0.000 0.988 59 E CA 0.845 57.301 56.400 0.094 0.000 0.804 59 E CB -0.276 29.474 29.700 0.084 0.000 0.745 59 E HN 0.389 nan 8.360 nan 0.000 0.458 60 W N 2.419 123.717 121.300 -0.003 0.000 2.358 60 W HA -0.157 4.503 4.660 -0.000 0.000 0.303 60 W C 1.696 178.214 176.519 -0.002 0.000 1.208 60 W CA 1.361 58.705 57.345 -0.002 0.000 1.274 60 W CB 0.047 29.505 29.460 -0.003 0.000 1.138 60 W HN -0.178 nan 8.180 nan 0.000 0.515 61 K N -0.256 120.108 120.400 -0.060 0.000 2.281 61 K HA -0.205 4.115 4.320 0.000 0.000 0.203 61 K C 1.997 178.432 176.600 -0.274 0.000 1.046 61 K CA 1.313 57.412 56.287 -0.314 0.000 0.938 61 K CB -0.179 32.291 32.500 -0.050 0.000 0.737 61 K HN 0.237 nan 8.250 nan 0.000 0.458 62 Q N 0.463 120.170 119.800 -0.155 0.000 2.245 62 Q HA 0.001 4.341 4.340 0.000 0.000 0.201 62 Q C 0.496 176.409 176.000 -0.145 0.000 0.955 62 Q CA 0.826 56.559 55.803 -0.116 0.000 0.870 62 Q CB 0.114 28.820 28.738 -0.053 0.000 0.945 62 Q HN 0.290 nan 8.270 nan 0.000 0.461 63 R N 1.142 121.526 120.500 -0.192 0.000 2.615 63 R HA 0.282 4.622 4.340 0.000 0.000 0.270 63 R C 0.248 176.420 176.300 -0.213 0.000 1.081 63 R CA -0.215 55.784 56.100 -0.168 0.000 1.154 63 R CB 0.685 30.910 30.300 -0.125 0.000 1.063 63 R HN -0.145 nan 8.270 nan 0.000 0.519 64 R N 2.160 122.580 120.500 -0.132 0.000 2.653 64 R HA 0.255 4.595 4.340 0.000 0.000 0.269 64 R C -0.586 175.674 176.300 -0.067 0.000 1.603 64 R CA -0.489 55.542 56.100 -0.115 0.000 1.671 64 R CB 0.378 30.625 30.300 -0.089 0.000 1.300 64 R HN 0.457 nan 8.270 nan 0.000 0.668 65 I N 1.389 121.927 120.570 -0.054 0.000 2.588 65 I HA 0.057 4.227 4.170 0.000 0.000 0.283 65 I C 1.227 177.339 176.117 -0.007 0.000 1.119 65 I CA -0.003 61.290 61.300 -0.013 0.000 1.419 65 I CB 0.394 38.407 38.000 0.021 0.000 1.394 65 I HN 0.226 nan 8.210 nan 0.000 0.562 66 Q N 7.308 127.107 119.800 -0.002 0.000 2.330 66 Q HA 0.156 4.496 4.340 0.000 0.000 0.279 66 Q C -1.998 174.008 176.000 0.011 0.000 1.024 66 Q CA -1.163 54.640 55.803 0.000 0.000 0.900 66 Q CB 0.629 29.367 28.738 0.000 0.000 1.221 66 Q HN 0.408 nan 8.270 nan 0.000 0.396 67 P HA 0.016 nan 4.420 nan 0.000 0.274 67 P C -0.312 176.998 177.300 0.017 0.000 1.231 67 P CA -0.300 62.812 63.100 0.020 0.000 0.790 67 P CB 0.645 32.356 31.700 0.018 0.000 0.951 68 V N 0.000 119.926 119.914 0.021 0.000 0.000 68 V HA 0.000 4.120 4.120 0.000 0.000 0.000 68 V CA 0.000 62.310 62.300 0.017 0.000 0.000 68 V CB 0.000 31.834 31.823 0.018 0.000 0.000 68 V HN 0.000 nan 8.190 nan 0.000 0.000