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 3bl2_1_C DATA FIRST_RESID 106 DATA SEQUENCE TMENLSRRLK VTGDLFDIM 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 106 T HA 0.000 nan 4.350 nan 0.000 0.228 106 T C 0.000 174.699 174.700 -0.002 0.000 1.109 106 T CA 0.000 62.099 62.100 -0.001 0.000 1.349 106 T CB 0.000 68.867 68.868 -0.001 0.000 0.612 107 M N 1.236 120.835 119.600 -0.003 0.000 2.394 107 M HA 0.057 4.536 4.480 -0.002 0.000 0.264 107 M C 1.269 177.567 176.300 -0.003 0.000 1.073 107 M CA 1.846 57.144 55.300 -0.004 0.000 1.111 107 M CB -0.750 31.848 32.600 -0.004 0.000 1.401 107 M HN 0.736 nan 8.290 nan 0.000 0.448 108 E N 0.282 120.481 120.200 -0.003 0.000 2.107 108 E HA -0.123 4.225 4.350 -0.002 0.000 0.191 108 E C 1.711 178.310 176.600 -0.001 0.000 0.982 108 E CA 0.961 57.360 56.400 -0.002 0.000 0.809 108 E CB -0.104 29.596 29.700 -0.001 0.000 0.756 108 E HN 0.616 nan 8.360 nan 0.000 0.459 109 N N 1.101 119.800 118.700 -0.001 0.000 2.135 109 N HA -0.129 4.610 4.740 -0.002 0.000 0.186 109 N C 2.009 177.518 175.510 -0.000 0.000 1.027 109 N CA 0.644 53.694 53.050 -0.000 0.000 0.849 109 N CB -0.239 38.248 38.487 0.000 0.000 1.002 109 N HN 0.101 nan 8.380 nan 0.000 0.425 110 L N 1.213 122.435 121.223 -0.002 0.000 2.079 110 L HA -0.102 4.237 4.340 -0.002 0.000 0.210 110 L C 2.377 179.245 176.870 -0.004 0.000 1.081 110 L CA 1.546 56.384 54.840 -0.003 0.000 0.752 110 L CB -0.933 41.123 42.059 -0.005 0.000 0.896 110 L HN 0.018 nan 8.230 nan 0.000 0.433 111 S N -0.856 114.841 115.700 -0.004 0.000 2.382 111 S HA -0.224 4.244 4.470 -0.002 0.000 0.228 111 S C 2.296 176.894 174.600 -0.003 0.000 1.027 111 S CA 1.369 59.566 58.200 -0.005 0.000 0.991 111 S CB -0.337 62.860 63.200 -0.005 0.000 0.823 111 S HN 0.578 nan 8.310 nan 0.000 0.469 112 R N 0.224 120.724 120.500 -0.001 0.000 2.073 112 R HA 0.091 4.430 4.340 -0.002 0.000 0.229 112 R C 2.579 178.881 176.300 0.004 0.000 1.120 112 R CA 0.963 57.064 56.100 0.002 0.000 0.967 112 R CB -0.124 30.178 30.300 0.003 0.000 0.862 112 R HN 0.367 nan 8.270 nan 0.000 0.436 113 R N 0.186 120.688 120.500 0.003 0.000 2.096 113 R HA -0.094 4.244 4.340 -0.002 0.000 0.235 113 R C 2.335 178.639 176.300 0.006 0.000 1.127 113 R CA 1.198 57.302 56.100 0.006 0.000 0.968 113 R CB -0.293 30.010 30.300 0.005 0.000 0.861 113 R HN 0.255 nan 8.270 nan 0.000 0.440 114 L N 0.620 121.842 121.223 -0.001 0.000 2.141 114 L HA -0.141 4.198 4.340 -0.002 0.000 0.209 114 L C 2.297 179.164 176.870 -0.005 0.000 1.094 114 L CA 1.326 56.161 54.840 -0.009 0.000 0.763 114 L CB -0.229 41.819 42.059 -0.018 0.000 0.908 114 L HN 0.124 nan 8.230 nan 0.000 0.437 115 K N -0.505 119.895 120.400 -0.000 0.000 2.103 115 K HA -0.093 4.225 4.320 -0.002 0.000 0.204 115 K C 2.060 178.670 176.600 0.017 0.000 1.052 115 K CA 0.893 57.183 56.287 0.005 0.000 0.945 115 K CB -0.058 32.444 32.500 0.004 0.000 0.722 115 K HN 0.065 nan 8.250 nan 0.000 0.443 116 V N 1.255 121.179 119.914 0.018 0.000 2.343 116 V HA -0.251 3.868 4.120 -0.002 0.000 0.247 116 V C 2.070 178.188 176.094 0.041 0.000 1.051 116 V CA 2.120 64.435 62.300 0.026 0.000 1.036 116 V CB -0.560 31.275 31.823 0.021 0.000 0.654 116 V HN 0.405 nan 8.190 nan 0.000 0.451 117 T N 0.121 114.701 114.554 0.042 0.000 2.777 117 T HA -0.082 4.267 4.350 -0.002 0.000 0.266 117 T C 1.908 176.672 174.700 0.107 0.000 1.040 117 T CA 1.419 63.561 62.100 0.071 0.000 1.141 117 T CB -0.613 68.286 68.868 0.051 0.000 0.868 117 T HN 0.605 nan 8.240 nan 0.000 0.444 118 G N 1.720 110.553 108.800 0.054 0.000 2.418 118 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.217 118 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.217 118 G C 1.288 176.257 174.900 0.115 0.000 1.158 118 G CA 0.819 45.950 45.100 0.051 0.000 0.771 118 G HN 0.386 nan 8.290 nan 0.000 0.545 119 D N 0.575 121.022 120.400 0.079 0.000 2.144 119 D HA -0.035 4.604 4.640 -0.002 0.000 0.200 119 D C 2.524 178.875 176.300 0.084 0.000 0.978 119 D CA 0.494 54.537 54.000 0.071 0.000 0.833 119 D CB -0.169 40.657 40.800 0.043 0.000 0.961 119 D HN 0.302 nan 8.370 nan 0.000 0.470 120 L N -0.292 120.985 121.223 0.089 0.000 2.478 120 L HA 0.008 4.347 4.340 -0.002 0.000 0.223 120 L C 2.120 179.043 176.870 0.088 0.000 1.140 120 L CA -0.022 54.859 54.840 0.070 0.000 0.842 120 L CB -0.199 41.893 42.059 0.055 0.000 0.953 120 L HN -0.078 nan 8.230 nan 0.000 0.452 121 F N 1.432 121.382 119.950 -0.000 0.000 2.113 121 F HA -0.218 4.309 4.527 -0.000 0.000 0.297 121 F C 2.204 178.004 175.800 -0.000 0.000 1.103 121 F CA 1.606 59.606 58.000 -0.000 0.000 1.248 121 F CB -0.071 38.929 39.000 -0.000 0.000 0.999 121 F HN 0.124 nan 8.300 nan 0.000 0.475 122 D N 0.624 121.129 120.400 0.176 0.000 2.311 122 D HA -0.167 4.472 4.640 -0.002 0.000 0.212 122 D C 2.023 178.297 176.300 -0.044 0.000 0.972 122 D CA 1.483 55.526 54.000 0.072 0.000 0.887 122 D CB 0.076 40.940 40.800 0.106 0.000 0.915 122 D HN 0.378 nan 8.370 nan 0.000 0.497 123 I N -0.157 120.382 120.570 -0.052 0.000 4.682 123 I HA 0.002 4.171 4.170 -0.002 0.000 0.229 123 I C 1.562 177.613 176.117 -0.110 0.000 0.980 123 I CA -0.377 60.887 61.300 -0.060 0.000 1.588 123 I CB -0.400 37.585 38.000 -0.025 0.000 1.448 123 I HN -0.082 nan 8.210 nan 0.000 0.457 124 M N 0.000 119.543 119.600 -0.095 0.000 2.572 124 M HA 0.000 4.479 4.480 -0.002 0.000 0.227 124 M CA 0.000 55.237 55.300 -0.105 0.000 0.988 124 M CB 0.000 32.562 32.600 -0.063 0.000 1.302 124 M HN 0.000 nan 8.290 nan 0.000 0.411