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 3gxv_1_D DATA FIRST_RESID 98 DATA SEQUENCE VEEIKNASIK RKLFGLANTI REQALE 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 98 V HA 0.000 nan 4.120 nan 0.000 0.244 98 V C 0.000 176.095 176.094 0.002 0.000 1.182 98 V CA 0.000 62.301 62.300 0.001 0.000 1.235 98 V CB 0.000 31.824 31.823 0.002 0.000 1.184 99 E N 0.982 121.183 120.200 0.002 0.000 3.600 99 E HA -0.264 4.086 4.350 0.000 0.000 0.319 99 E C 0.634 177.235 176.600 0.002 0.000 1.543 99 E CA 1.694 58.095 56.400 0.002 0.000 2.100 99 E CB -0.335 29.367 29.700 0.003 0.000 1.919 99 E HN 0.881 nan 8.360 nan 0.000 0.446 100 E N 0.310 120.512 120.200 0.004 0.000 2.403 100 E HA 0.029 4.379 4.350 0.000 0.000 0.188 100 E C 1.677 178.281 176.600 0.007 0.000 1.056 100 E CA -0.157 56.246 56.400 0.005 0.000 0.892 100 E CB -0.117 29.587 29.700 0.006 0.000 1.049 100 E HN 0.283 nan 8.360 nan 0.000 0.465 101 I N 1.076 121.649 120.570 0.006 0.000 2.315 101 I HA -0.234 3.936 4.170 0.000 0.000 0.248 101 I C 2.120 178.241 176.117 0.007 0.000 1.117 101 I CA 1.399 62.704 61.300 0.008 0.000 1.404 101 I CB 0.147 38.151 38.000 0.007 0.000 1.071 101 I HN -0.157 nan 8.210 nan 0.000 0.419 102 K N 1.103 121.505 120.400 0.004 0.000 2.148 102 K HA -0.052 4.268 4.320 0.000 0.000 0.204 102 K C 1.021 177.620 176.600 -0.001 0.000 1.050 102 K CA 1.482 57.770 56.287 0.001 0.000 0.942 102 K CB -0.477 32.022 32.500 -0.002 0.000 0.724 102 K HN 0.486 nan 8.250 nan 0.000 0.446 103 N N -0.502 118.198 118.700 -0.001 0.000 2.509 103 N HA 0.134 4.874 4.740 0.000 0.000 0.239 103 N C -0.031 175.483 175.510 0.006 0.000 1.215 103 N CA 0.194 53.242 53.050 -0.004 0.000 0.882 103 N CB 0.735 39.220 38.487 -0.004 0.000 1.189 103 N HN 0.241 nan 8.380 nan 0.000 0.490 104 A N -1.012 121.816 122.820 0.013 0.000 1.857 104 A HA 0.126 4.446 4.320 0.000 0.000 0.198 104 A C 1.767 179.371 177.584 0.033 0.000 1.775 104 A CA -0.157 51.900 52.037 0.032 0.000 1.281 104 A CB -0.385 18.634 19.000 0.033 0.000 1.355 104 A HN 0.205 nan 8.150 nan 0.000 0.417 105 S N 0.111 115.822 115.700 0.019 0.000 2.383 105 S HA -0.055 4.415 4.470 0.000 0.000 0.227 105 S C 1.875 176.480 174.600 0.009 0.000 1.026 105 S CA 1.527 59.737 58.200 0.017 0.000 0.981 105 S CB -0.452 62.754 63.200 0.010 0.000 0.818 105 S HN 0.437 nan 8.310 nan 0.000 0.472 106 I N 0.837 121.403 120.570 -0.007 0.000 2.162 106 I HA -0.101 4.069 4.170 0.000 0.000 0.238 106 I C 2.615 178.696 176.117 -0.060 0.000 1.076 106 I CA 1.286 62.568 61.300 -0.029 0.000 1.353 106 I CB -0.430 37.549 38.000 -0.036 0.000 1.063 106 I HN 0.245 nan 8.210 nan 0.000 0.408 107 K N 1.536 121.892 120.400 -0.073 0.000 2.020 107 K HA -0.218 4.102 4.320 0.000 0.000 0.212 107 K C 2.086 178.625 176.600 -0.102 0.000 1.050 107 K CA 1.746 57.929 56.287 -0.174 0.000 0.929 107 K CB -0.255 32.184 32.500 -0.102 0.000 0.714 107 K HN -0.067 nan 8.250 nan 0.000 0.443 108 R N 0.706 121.255 120.500 0.082 0.000 2.159 108 R HA 0.013 4.353 4.340 0.000 0.000 0.237 108 R C 2.077 178.443 176.300 0.109 0.000 1.131 108 R CA 1.107 57.316 56.100 0.182 0.000 0.982 108 R CB -0.215 30.160 30.300 0.125 0.000 0.868 108 R HN 0.141 nan 8.270 nan 0.000 0.453 109 K N 0.190 120.609 120.400 0.032 0.000 2.062 109 K HA -0.032 4.288 4.320 0.000 0.000 0.205 109 K C 1.988 178.588 176.600 -0.001 0.000 1.051 109 K CA 0.869 57.165 56.287 0.016 0.000 0.941 109 K CB -0.389 32.108 32.500 -0.005 0.000 0.719 109 K HN 0.234 nan 8.250 nan 0.000 0.440 110 L N -0.043 121.139 121.223 -0.068 0.000 2.056 110 L HA -0.118 4.222 4.340 0.000 0.000 0.207 110 L C 2.072 178.912 176.870 -0.051 0.000 1.078 110 L CA 1.170 55.941 54.840 -0.116 0.000 0.749 110 L CB -0.199 41.711 42.059 -0.247 0.000 0.901 110 L HN -0.043 nan 8.230 nan 0.000 0.433 111 F N 0.265 120.215 119.950 -0.000 0.000 2.234 111 F HA -0.048 4.479 4.527 -0.000 0.000 0.299 111 F C 2.420 178.220 175.800 -0.000 0.000 1.087 111 F CA 1.062 59.062 58.000 -0.000 0.000 1.340 111 F CB -1.255 37.745 39.000 -0.000 0.000 1.031 111 F HN 0.131 nan 8.300 nan 0.000 0.500 112 G N -0.716 108.195 108.800 0.185 0.000 2.430 112 G HA2 -0.150 3.810 3.960 0.000 0.000 0.216 112 G HA3 -0.150 3.810 3.960 0.000 0.000 0.216 112 G C 1.646 176.589 174.900 0.071 0.000 1.146 112 G CA 0.568 45.731 45.100 0.104 0.000 0.793 112 G HN 0.324 nan 8.290 nan 0.000 0.537 113 L N 1.186 122.444 121.223 0.058 0.000 2.072 113 L HA 0.333 4.673 4.340 0.000 0.000 0.205 113 L C 2.965 179.860 176.870 0.042 0.000 1.079 113 L CA 1.956 56.816 54.840 0.035 0.000 0.752 113 L CB -0.583 41.485 42.059 0.015 0.000 0.906 113 L HN 0.182 nan 8.230 nan 0.000 0.436 114 A N -0.494 122.363 122.820 0.062 0.000 1.933 114 A HA -0.275 4.045 4.320 0.000 0.000 0.218 114 A C 2.261 179.887 177.584 0.071 0.000 1.175 114 A CA 1.966 54.045 52.037 0.070 0.000 0.628 114 A CB -1.074 17.992 19.000 0.110 0.000 0.814 114 A HN 0.701 nan 8.150 nan 0.000 0.444 115 N N -1.264 117.486 118.700 0.083 0.000 2.270 115 N HA -0.122 4.618 4.740 0.000 0.000 0.181 115 N C 1.505 177.037 175.510 0.037 0.000 1.016 115 N CA 1.484 54.567 53.050 0.056 0.000 0.870 115 N CB -0.016 38.503 38.487 0.052 0.000 0.979 115 N HN 0.397 nan 8.380 nan 0.000 0.431 116 T N 0.882 115.458 114.554 0.037 0.000 2.821 116 T HA -0.009 4.342 4.350 0.000 0.000 0.267 116 T C 1.844 176.556 174.700 0.021 0.000 1.046 116 T CA 0.719 62.834 62.100 0.025 0.000 1.139 116 T CB -0.026 68.856 68.868 0.023 0.000 0.871 116 T HN 0.232 nan 8.240 nan 0.000 0.454 117 I N 0.405 120.989 120.570 0.023 0.000 2.439 117 I HA -0.059 4.111 4.170 0.000 0.000 0.251 117 I C 2.750 178.877 176.117 0.018 0.000 1.139 117 I CA 0.912 62.223 61.300 0.019 0.000 1.438 117 I CB -0.233 37.778 38.000 0.019 0.000 1.085 117 I HN 0.096 nan 8.210 nan 0.000 0.427 118 R N 1.454 121.967 120.500 0.022 0.000 2.075 118 R HA -0.173 4.167 4.340 0.000 0.000 0.226 118 R C 2.211 178.519 176.300 0.013 0.000 1.114 118 R CA 1.611 57.722 56.100 0.018 0.000 0.972 118 R CB -0.065 30.249 30.300 0.022 0.000 0.869 118 R HN 0.504 nan 8.270 nan 0.000 0.437 119 E N -0.294 119.914 120.200 0.013 0.000 2.204 119 E HA -0.213 4.137 4.350 0.000 0.000 0.194 119 E C 1.570 178.175 176.600 0.008 0.000 0.989 119 E CA 0.750 57.155 56.400 0.010 0.000 0.824 119 E CB -0.121 29.585 29.700 0.010 0.000 0.756 119 E HN 0.234 nan 8.360 nan 0.000 0.477 120 Q N 0.044 119.850 119.800 0.010 0.000 2.320 120 Q HA 0.171 4.511 4.340 0.000 0.000 0.201 120 Q C 0.887 176.892 176.000 0.007 0.000 0.910 120 Q CA 0.539 56.347 55.803 0.008 0.000 0.946 120 Q CB 0.742 29.485 28.738 0.009 0.000 1.062 120 Q HN 0.434 nan 8.270 nan 0.000 0.503 121 A N -0.070 122.754 122.820 0.008 0.000 2.324 121 A HA 0.276 4.596 4.320 0.000 0.000 0.220 121 A C 0.458 178.046 177.584 0.006 0.000 1.209 121 A CA -0.036 52.005 52.037 0.007 0.000 0.918 121 A CB 0.529 19.534 19.000 0.008 0.000 0.959 121 A HN 0.271 nan 8.150 nan 0.000 0.507 122 L N -4.680 116.546 121.223 0.005 0.000 2.765 122 L HA 0.811 5.151 4.340 0.000 0.000 0.263 122 L C -0.619 176.253 176.870 0.003 0.000 1.068 122 L CA -0.864 53.979 54.840 0.004 0.000 0.903 122 L CB -0.199 41.863 42.059 0.004 0.000 1.512 122 L HN 0.135 nan 8.230 nan 0.000 0.404 123 E N 0.000 120.201 120.200 0.002 0.000 2.725 123 E HA 0.000 4.350 4.350 0.000 0.000 0.291 123 E CA 0.000 56.401 56.400 0.002 0.000 0.976 123 E CB 0.000 29.701 29.700 0.001 0.000 0.812 123 E HN 0.000 nan 8.360 nan 0.000 0.440