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 1w9n_1_A DATA FIRST_RESID 2 DATA SEQUENCE AXIVKXXIKA XKKLCRGFXL XCGCHFXGKK 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 2 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 2 A C 0.000 177.583 177.584 -0.002 0.000 1.274 2 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 2 A CB 0.000 18.998 19.000 -0.002 0.000 0.831 5 V N 5.364 125.277 119.914 -0.001 0.000 3.480 5 V HA -0.208 3.911 4.120 -0.001 0.000 0.494 5 V C -0.787 175.306 176.094 -0.001 0.000 0.682 5 V CA 0.911 63.210 62.300 -0.001 0.000 2.039 5 V CB 0.069 31.892 31.823 -0.001 0.000 2.474 5 V HN 0.091 8.281 8.190 -0.001 0.000 0.505 10 K N 5.490 125.892 120.400 0.003 0.000 2.126 10 K HA 0.125 4.448 4.320 0.004 0.000 0.257 10 K C 0.137 176.740 176.600 0.005 0.000 1.007 10 K CA -0.205 56.084 56.287 0.004 0.000 0.928 10 K CB 0.567 33.069 32.500 0.003 0.000 1.013 10 K HN 0.042 8.294 8.250 0.003 0.000 0.473 14 K N 3.317 123.730 120.400 0.021 0.000 2.083 14 K HA -0.028 4.305 4.320 0.022 0.000 0.246 14 K C -0.218 176.396 176.600 0.024 0.000 1.160 14 K CA -0.119 56.180 56.287 0.020 0.000 1.060 14 K CB -1.389 31.119 32.500 0.014 0.000 1.417 14 K HN -0.092 8.168 8.250 0.018 0.000 0.329 15 L N -2.805 118.437 121.223 0.032 0.000 4.696 15 L HA -0.421 3.946 4.340 0.045 0.000 0.425 15 L C -1.351 175.540 176.870 0.035 0.000 1.115 15 L CA 0.903 55.764 54.840 0.035 0.000 0.996 15 L CB -1.946 40.128 42.059 0.025 0.000 2.077 15 L HN 0.015 8.234 8.230 0.036 0.033 0.792 16 C N -6.454 112.867 119.300 0.036 0.000 2.849 16 C HA 0.251 4.731 4.460 0.033 0.000 0.271 16 C C 0.983 176.000 174.990 0.044 0.000 1.519 16 C CA -1.457 57.581 59.018 0.034 0.000 1.783 16 C CB -0.610 27.145 27.740 0.024 0.000 2.869 16 C HN -0.178 8.000 8.230 0.034 0.073 0.527 17 R N 1.607 122.145 120.500 0.063 0.000 2.313 17 R HA -0.004 4.369 4.340 0.056 0.000 0.199 17 R C 0.871 177.234 176.300 0.106 0.000 0.958 17 R CA 0.543 56.689 56.100 0.077 0.000 1.047 17 R CB -0.433 29.920 30.300 0.088 0.000 0.955 17 R HN 0.238 8.483 8.270 0.067 0.066 0.481 18 G N -0.951 107.905 108.800 0.094 0.000 2.328 18 G HA2 -0.379 3.634 3.960 0.089 0.000 0.256 18 G HA3 -0.379 3.616 3.960 0.058 0.000 0.256 18 G C -0.386 174.590 174.900 0.127 0.000 1.014 18 G CA 0.342 45.496 45.100 0.091 0.000 0.620 18 G HN 0.116 8.374 8.290 0.074 0.076 0.530 24 G N 4.867 113.629 108.800 -0.064 0.000 3.581 24 G HA2 0.131 4.065 3.960 -0.044 0.000 0.255 24 G HA3 0.131 4.052 3.960 -0.065 0.000 0.255 24 G C -1.190 173.665 174.900 -0.074 0.000 1.121 24 G CA -0.031 45.035 45.100 -0.057 0.000 1.739 24 G HN 0.271 8.517 8.290 -0.073 0.000 0.646 25 C N -0.739 118.502 119.300 -0.099 0.000 2.686 25 C HA 0.283 4.453 4.460 -0.483 0.000 0.318 25 C C -1.283 173.571 174.990 -0.226 0.000 1.160 25 C CA -1.320 57.558 59.018 -0.234 0.000 1.396 25 C CB 1.442 29.207 27.740 0.041 0.000 1.924 25 C HN -0.577 7.519 8.230 -0.067 0.093 0.471 26 H N 2.310 121.016 119.070 -0.607 0.000 2.901 26 H HA 0.363 4.802 4.556 -0.196 0.000 0.227 26 H C -0.618 174.509 175.328 -0.334 0.000 1.390 26 H CA -0.056 55.783 56.048 -0.348 0.000 1.120 26 H CB -0.246 29.361 29.762 -0.257 0.000 2.131 26 H HN 0.300 7.979 8.280 -1.001 0.000 0.549 30 K N 0.466 120.851 120.400 -0.024 0.000 2.532 30 K HA 0.549 4.856 4.320 -0.022 0.000 0.265 30 K C -0.600 175.992 176.600 -0.013 0.000 0.948 30 K CA -0.777 55.496 56.287 -0.024 0.000 0.842 30 K CB 2.142 34.620 32.500 -0.038 0.000 1.392 30 K HN 0.039 8.280 8.250 -0.016 0.000 0.436 31 K N 0.000 120.394 120.400 -0.011 0.000 2.780 31 K HA 0.000 4.317 4.320 -0.005 0.000 0.191 31 K CA 0.000 56.283 56.287 -0.006 0.000 0.838 31 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 31 K HN 0.000 8.243 8.250 -0.012 0.000 0.543