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 1qs7_1_B DATA FIRST_RESID 1 DATA SEQUENCE RRKXQKTGHA VRAIGRLSS 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.297 176.300 -0.006 0.000 0.893 1 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 1 R CB 0.000 30.301 30.300 0.001 0.000 0.687 2 R N 0.421 120.914 120.500 -0.011 0.000 3.863 2 R HA -0.174 4.165 4.340 -0.001 0.000 0.313 2 R C -0.032 176.245 176.300 -0.039 0.000 1.202 2 R CA 1.505 57.592 56.100 -0.021 0.000 0.852 2 R CB -1.951 28.346 30.300 -0.006 0.000 1.292 2 R HN 0.842 nan 8.270 nan 0.000 0.519 6 K N 0.643 120.847 120.400 -0.325 0.000 2.032 6 K HA -0.120 4.200 4.320 -0.001 0.000 0.209 6 K C 1.856 178.376 176.600 -0.133 0.000 1.048 6 K CA 2.054 58.226 56.287 -0.193 0.000 0.927 6 K CB -0.245 32.230 32.500 -0.042 0.000 0.712 6 K HN 0.472 nan 8.250 nan 0.000 0.441 7 T N -1.507 112.981 114.554 -0.109 0.000 2.867 7 T HA -0.076 4.273 4.350 -0.001 0.000 0.268 7 T C 2.151 176.813 174.700 -0.065 0.000 1.057 7 T CA 1.156 63.221 62.100 -0.059 0.000 1.136 7 T CB -0.713 68.129 68.868 -0.045 0.000 0.874 7 T HN 0.273 nan 8.240 nan 0.000 0.466 8 G N 1.119 109.838 108.800 -0.136 0.000 2.418 8 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.217 8 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.217 8 G C 1.520 176.411 174.900 -0.015 0.000 1.158 8 G CA 0.773 45.812 45.100 -0.102 0.000 0.771 8 G HN 0.555 nan 8.290 nan 0.000 0.545 9 H N 0.998 120.068 119.070 -0.000 0.000 2.321 9 H HA 0.035 4.591 4.556 -0.000 0.000 0.300 9 H C 2.918 178.246 175.328 -0.000 0.000 1.087 9 H CA 1.137 57.185 56.048 -0.000 0.000 1.319 9 H CB -0.858 28.904 29.762 -0.000 0.000 1.379 9 H HN 0.377 nan 8.280 nan 0.000 0.501 10 A N 0.699 123.590 122.820 0.119 0.000 1.902 10 A HA -0.116 4.203 4.320 -0.001 0.000 0.217 10 A C 2.848 180.457 177.584 0.043 0.000 1.181 10 A CA 1.767 53.843 52.037 0.064 0.000 0.623 10 A CB -0.868 18.156 19.000 0.039 0.000 0.818 10 A HN 0.231 nan 8.150 nan 0.000 0.443 11 V N 0.013 119.946 119.914 0.032 0.000 2.343 11 V HA -0.254 3.865 4.120 -0.001 0.000 0.247 11 V C 2.613 178.724 176.094 0.029 0.000 1.051 11 V CA 2.183 64.496 62.300 0.022 0.000 1.036 11 V CB -0.817 31.012 31.823 0.010 0.000 0.654 11 V HN 0.519 nan 8.190 nan 0.000 0.451 12 R N 0.055 120.582 120.500 0.044 0.000 2.115 12 R HA -0.085 4.254 4.340 -0.001 0.000 0.230 12 R C 2.430 178.751 176.300 0.034 0.000 1.111 12 R CA 1.305 57.431 56.100 0.044 0.000 0.976 12 R CB -0.546 29.794 30.300 0.066 0.000 0.870 12 R HN 0.544 nan 8.270 nan 0.000 0.445 13 A N 1.504 124.347 122.820 0.038 0.000 1.877 13 A HA -0.158 4.161 4.320 -0.001 0.000 0.216 13 A C 2.141 179.735 177.584 0.017 0.000 1.186 13 A CA 1.251 53.303 52.037 0.025 0.000 0.620 13 A CB -0.490 18.526 19.000 0.027 0.000 0.822 13 A HN 0.174 nan 8.150 nan 0.000 0.443 14 I N -0.299 120.282 120.570 0.018 0.000 2.264 14 I HA -0.224 3.945 4.170 -0.001 0.000 0.248 14 I C 2.676 178.800 176.117 0.011 0.000 1.111 14 I CA 1.097 62.404 61.300 0.013 0.000 1.382 14 I CB -0.636 37.371 38.000 0.012 0.000 1.060 14 I HN 0.417 nan 8.210 nan 0.000 0.418 15 G N 0.717 109.525 108.800 0.013 0.000 2.421 15 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.216 15 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.216 15 G C 1.795 176.700 174.900 0.009 0.000 1.171 15 G CA 0.411 45.517 45.100 0.011 0.000 0.775 15 G HN 0.280 nan 8.290 nan 0.000 0.543 16 R N -0.175 120.331 120.500 0.010 0.000 2.091 16 R HA 0.025 4.364 4.340 -0.001 0.000 0.238 16 R C 2.626 178.928 176.300 0.005 0.000 1.136 16 R CA 1.046 57.150 56.100 0.006 0.000 0.959 16 R CB -0.504 29.799 30.300 0.005 0.000 0.856 16 R HN 0.342 nan 8.270 nan 0.000 0.437 17 L N 0.082 121.308 121.223 0.005 0.000 2.141 17 L HA -0.095 4.244 4.340 -0.001 0.000 0.209 17 L C 2.146 179.018 176.870 0.004 0.000 1.094 17 L CA 0.935 55.778 54.840 0.004 0.000 0.763 17 L CB -0.182 41.880 42.059 0.005 0.000 0.908 17 L HN 0.106 nan 8.230 nan 0.000 0.437 18 S N -1.274 114.428 115.700 0.004 0.000 2.489 18 S HA -0.042 4.427 4.470 -0.001 0.000 0.228 18 S C 1.117 175.719 174.600 0.003 0.000 0.995 18 S CA 0.321 58.523 58.200 0.004 0.000 0.934 18 S CB 0.050 63.252 63.200 0.004 0.000 0.771 18 S HN 0.353 nan 8.310 nan 0.000 0.522 19 S N 0.000 115.702 115.700 0.003 0.000 2.498 19 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 19 S CA 0.000 58.202 58.200 0.003 0.000 1.107 19 S CB 0.000 63.202 63.200 0.003 0.000 0.593 19 S HN 0.000 nan 8.310 nan 0.000 0.517