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 3iec_1_F DATA FIRST_RESID 948 DATA SEQUENCE FPLKRHDKVD DLSK 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 948 F HA 0.000 nan 4.527 nan 0.000 0.279 948 F C 0.000 175.815 175.800 0.025 0.000 0.967 948 F CA 0.000 58.013 58.000 0.021 0.000 1.383 948 F CB 0.000 39.016 39.000 0.027 0.000 1.145 949 P HA 0.350 nan 4.420 nan 0.000 0.277 949 P C -0.864 176.512 177.300 0.126 0.000 1.240 949 P CA -0.666 62.507 63.100 0.123 0.000 0.798 949 P CB 1.255 33.006 31.700 0.084 0.000 0.979 950 L N 2.414 123.691 121.223 0.090 0.000 2.500 950 L HA 0.139 4.479 4.340 0.000 0.000 0.272 950 L C 0.644 177.559 176.870 0.075 0.000 1.149 950 L CA 0.250 55.141 54.840 0.083 0.000 0.897 950 L CB -0.200 41.893 42.059 0.057 0.000 1.178 950 L HN 0.658 nan 8.230 nan 0.000 0.473 951 K N 4.550 125.009 120.400 0.097 0.000 2.512 951 K HA 0.544 4.864 4.320 0.000 0.000 0.263 951 K C -1.117 175.538 176.600 0.091 0.000 0.966 951 K CA -1.124 55.195 56.287 0.054 0.000 0.851 951 K CB 1.732 34.230 32.500 -0.003 0.000 1.395 951 K HN 0.381 nan 8.250 nan 0.000 0.440 952 R N 1.388 121.904 120.500 0.027 0.000 2.490 952 R HA 0.249 4.589 4.340 0.000 0.000 0.280 952 R C -0.265 176.034 176.300 -0.002 0.000 1.077 952 R CA -0.315 55.815 56.100 0.050 0.000 1.065 952 R CB 0.504 30.814 30.300 0.016 0.000 1.003 952 R HN 0.498 nan 8.270 nan 0.000 0.470 953 H N 0.590 119.658 119.070 -0.003 0.000 2.622 953 H HA 0.144 4.700 4.556 0.000 0.000 0.363 953 H C -0.668 174.656 175.328 -0.007 0.000 1.151 953 H CA -0.968 55.076 56.048 -0.008 0.000 1.184 953 H CB 1.973 31.727 29.762 -0.013 0.000 1.643 953 H HN 0.484 nan 8.280 nan 0.000 0.531 954 D N 2.063 122.524 120.400 0.103 0.000 2.443 954 D HA 0.014 4.654 4.640 0.000 0.000 0.239 954 D C 0.249 176.584 176.300 0.059 0.000 1.136 954 D CA 0.370 54.405 54.000 0.058 0.000 0.879 954 D CB 1.033 41.854 40.800 0.034 0.000 1.195 954 D HN 0.256 nan 8.370 nan 0.000 0.443 955 K N 0.316 120.737 120.400 0.036 0.000 2.397 955 K HA 0.270 4.591 4.320 0.000 0.000 0.265 955 K C -0.522 176.089 176.600 0.018 0.000 0.982 955 K CA -0.116 56.184 56.287 0.023 0.000 0.931 955 K CB 0.679 33.188 32.500 0.015 0.000 0.943 955 K HN 0.113 nan 8.250 nan 0.000 0.501 956 V N 2.367 122.287 119.914 0.011 0.000 2.668 956 V HA 0.008 4.128 4.120 0.000 0.000 0.304 956 V C -0.093 176.002 176.094 0.003 0.000 1.071 956 V CA -0.607 61.698 62.300 0.008 0.000 0.894 956 V CB 1.745 33.572 31.823 0.007 0.000 1.008 956 V HN 0.756 nan 8.190 nan 0.000 0.425 957 D N 1.719 122.120 120.400 0.003 0.000 2.183 957 D HA -0.010 4.630 4.640 0.000 0.000 0.203 957 D C 0.495 176.794 176.300 -0.001 0.000 0.969 957 D CA 1.433 55.434 54.000 0.001 0.000 0.842 957 D CB 0.369 41.170 40.800 0.001 0.000 0.957 957 D HN 0.602 nan 8.370 nan 0.000 0.484 958 D N -0.368 120.031 120.400 -0.001 0.000 2.358 958 D HA 0.142 4.782 4.640 0.000 0.000 0.253 958 D C 0.716 177.013 176.300 -0.004 0.000 1.288 958 D CA -0.284 53.714 54.000 -0.003 0.000 0.950 958 D CB 0.674 41.472 40.800 -0.002 0.000 1.197 958 D HN -0.090 nan 8.370 nan 0.000 0.550 959 L N 1.808 123.027 121.223 -0.006 0.000 2.465 959 L HA -0.065 4.275 4.340 0.000 0.000 0.224 959 L C 2.125 178.989 176.870 -0.010 0.000 1.145 959 L CA 0.686 55.521 54.840 -0.009 0.000 0.834 959 L CB -0.179 41.872 42.059 -0.014 0.000 0.944 959 L HN 0.355 nan 8.230 nan 0.000 0.451 960 S N -0.378 115.317 115.700 -0.008 0.000 2.626 960 S HA -0.073 4.397 4.470 0.000 0.000 0.245 960 S C 0.589 175.185 174.600 -0.007 0.000 0.973 960 S CA 0.334 58.530 58.200 -0.007 0.000 0.959 960 S CB -0.664 62.533 63.200 -0.006 0.000 0.762 960 S HN 0.367 nan 8.310 nan 0.000 0.539 961 K N 0.000 120.396 120.400 -0.006 0.000 2.780 961 K HA 0.000 4.320 4.320 0.000 0.000 0.191 961 K CA 0.000 56.284 56.287 -0.006 0.000 0.838 961 K CB 0.000 32.498 32.500 -0.004 0.000 1.064 961 K HN 0.000 nan 8.250 nan 0.000 0.543