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_E 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 0.000 175.816 175.800 0.027 0.000 0.967 948 F CA 0.000 58.013 58.000 0.022 0.000 1.383 948 F CB 0.000 39.018 39.000 0.030 0.000 1.145 949 P HA 0.151 nan 4.420 nan 0.000 0.262 949 P C -0.663 176.715 177.300 0.129 0.000 1.182 949 P CA -0.329 62.847 63.100 0.126 0.000 0.761 949 P CB 0.579 32.340 31.700 0.102 0.000 0.795 950 L N 4.126 125.404 121.223 0.092 0.000 2.500 950 L HA 0.126 4.466 4.340 0.000 0.000 0.272 950 L C 0.434 177.351 176.870 0.077 0.000 1.149 950 L CA 0.328 55.220 54.840 0.086 0.000 0.897 950 L CB -0.272 41.822 42.059 0.059 0.000 1.178 950 L HN 0.628 nan 8.230 nan 0.000 0.473 951 K N 4.818 125.278 120.400 0.100 0.000 2.532 951 K HA 0.499 4.820 4.320 0.000 0.000 0.265 951 K C -1.072 175.576 176.600 0.079 0.000 0.948 951 K CA -1.068 55.250 56.287 0.050 0.000 0.842 951 K CB 1.591 34.083 32.500 -0.013 0.000 1.392 951 K HN 0.403 nan 8.250 nan 0.000 0.436 952 R N 2.052 122.560 120.500 0.013 0.000 2.489 952 R HA 0.145 4.486 4.340 0.000 0.000 0.287 952 R C -0.226 176.042 176.300 -0.053 0.000 1.053 952 R CA -0.023 56.096 56.100 0.032 0.000 1.036 952 R CB 0.248 30.550 30.300 0.004 0.000 0.966 952 R HN 0.519 nan 8.270 nan 0.000 0.432 953 H N 0.797 119.864 119.070 -0.005 0.000 2.621 953 H HA 0.139 4.695 4.556 0.000 0.000 0.360 953 H C -0.545 174.778 175.328 -0.008 0.000 1.163 953 H CA -0.965 55.077 56.048 -0.010 0.000 1.194 953 H CB 1.780 31.532 29.762 -0.016 0.000 1.649 953 H HN 0.453 nan 8.280 nan 0.000 0.532 954 D N 1.986 122.443 120.400 0.096 0.000 2.455 954 D HA 0.010 4.650 4.640 0.000 0.000 0.241 954 D C 0.229 176.564 176.300 0.059 0.000 1.138 954 D CA 0.329 54.362 54.000 0.056 0.000 0.877 954 D CB 0.935 41.755 40.800 0.033 0.000 1.187 954 D HN 0.240 nan 8.370 nan 0.000 0.451 955 K N 0.515 120.937 120.400 0.036 0.000 2.440 955 K HA 0.203 4.523 4.320 0.000 0.000 0.270 955 K C -0.486 176.124 176.600 0.017 0.000 0.980 955 K CA -0.001 56.299 56.287 0.023 0.000 0.953 955 K CB 0.626 33.135 32.500 0.015 0.000 0.925 955 K HN 0.140 nan 8.250 nan 0.000 0.497 956 V N 2.382 122.302 119.914 0.010 0.000 2.686 956 V HA 0.027 4.147 4.120 0.000 0.000 0.306 956 V C 0.140 176.235 176.094 0.002 0.000 1.065 956 V CA -0.731 61.573 62.300 0.006 0.000 0.894 956 V CB 1.803 33.629 31.823 0.005 0.000 1.004 956 V HN 0.755 nan 8.190 nan 0.000 0.424 957 D N 1.511 121.912 120.400 0.002 0.000 2.183 957 D HA -0.018 4.622 4.640 0.000 0.000 0.203 957 D C 0.457 176.756 176.300 -0.002 0.000 0.969 957 D CA 1.405 55.405 54.000 0.000 0.000 0.842 957 D CB 0.439 41.239 40.800 0.000 0.000 0.957 957 D HN 0.634 nan 8.370 nan 0.000 0.484 958 D N -0.226 120.172 120.400 -0.002 0.000 2.364 958 D HA 0.131 4.772 4.640 0.000 0.000 0.251 958 D C 0.823 177.120 176.300 -0.005 0.000 1.282 958 D CA -0.268 53.730 54.000 -0.004 0.000 0.927 958 D CB 0.539 41.337 40.800 -0.003 0.000 1.267 958 D HN -0.104 nan 8.370 nan 0.000 0.531 959 L N 1.566 122.785 121.223 -0.007 0.000 2.456 959 L HA -0.070 4.271 4.340 0.000 0.000 0.224 959 L C 2.219 179.082 176.870 -0.011 0.000 1.148 959 L CA 0.852 55.686 54.840 -0.011 0.000 0.825 959 L CB -0.225 41.824 42.059 -0.016 0.000 0.937 959 L HN 0.316 nan 8.230 nan 0.000 0.450 960 S N -1.319 114.376 115.700 -0.009 0.000 2.595 960 S HA -0.013 4.457 4.470 0.000 0.000 0.235 960 S C 0.634 175.229 174.600 -0.007 0.000 0.974 960 S CA 0.307 58.502 58.200 -0.008 0.000 0.942 960 S CB -0.202 62.994 63.200 -0.007 0.000 0.766 960 S HN 0.373 nan 8.310 nan 0.000 0.536 961 K N 0.000 120.396 120.400 -0.007 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 -0.005 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