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 3gof_1_C DATA FIRST_RESID 1 DATA SEQUENCE RRREIRFRVL VKVVFF 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 0.000 176.298 176.300 -0.003 0.000 0.893 1 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 1 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 2 R N 1.573 122.070 120.500 -0.004 0.000 2.316 2 R HA 0.283 4.624 4.340 0.001 0.000 0.314 2 R C -0.343 175.955 176.300 -0.004 0.000 1.069 2 R CA -0.301 55.796 56.100 -0.005 0.000 0.959 2 R CB 0.763 31.058 30.300 -0.007 0.000 0.987 2 R HN 0.343 nan 8.270 nan 0.000 0.446 3 R N 2.350 122.848 120.500 -0.004 0.000 2.265 3 R HA 0.147 4.488 4.340 0.001 0.000 0.328 3 R C -0.377 175.921 176.300 -0.004 0.000 0.969 3 R CA -0.803 55.296 56.100 -0.002 0.000 0.832 3 R CB 1.332 31.632 30.300 0.000 0.000 1.139 3 R HN 0.390 nan 8.270 nan 0.000 0.457 4 E N 2.839 123.037 120.200 -0.003 0.000 2.354 4 E HA 0.161 4.512 4.350 0.001 0.000 0.269 4 E C 0.038 176.639 176.600 0.001 0.000 1.036 4 E CA -0.093 56.305 56.400 -0.004 0.000 0.876 4 E CB 1.063 30.761 29.700 -0.004 0.000 1.009 4 E HN 0.437 nan 8.360 nan 0.000 0.416 5 I N 3.325 123.895 120.570 0.000 0.000 2.321 5 I HA 0.221 4.392 4.170 0.001 0.000 0.291 5 I C 0.935 177.066 176.117 0.023 0.000 0.998 5 I CA -0.553 60.753 61.300 0.011 0.000 1.227 5 I CB 1.005 39.011 38.000 0.009 0.000 1.368 5 I HN 0.102 nan 8.210 nan 0.000 0.466 6 R N 3.389 123.912 120.500 0.037 0.000 2.734 6 R HA 0.033 4.374 4.340 0.001 0.000 0.266 6 R C 0.907 177.288 176.300 0.135 0.000 1.044 6 R CA -0.275 55.867 56.100 0.070 0.000 1.128 6 R CB 0.499 30.832 30.300 0.055 0.000 1.010 6 R HN 0.540 nan 8.270 nan 0.000 0.461 7 F N 2.789 122.722 119.950 -0.028 0.000 2.126 7 F HA -0.197 4.330 4.527 0.001 0.000 0.299 7 F C 2.340 178.107 175.800 -0.055 0.000 1.096 7 F CA 1.697 59.675 58.000 -0.036 0.000 1.255 7 F CB -0.388 38.597 39.000 -0.025 0.000 0.997 7 F HN 0.503 nan 8.300 nan 0.000 0.479 8 R N -0.130 120.404 120.500 0.058 0.000 2.081 8 R HA -0.126 4.215 4.340 0.001 0.000 0.235 8 R C 2.109 178.365 176.300 -0.073 0.000 1.131 8 R CA 1.762 57.813 56.100 -0.081 0.000 0.960 8 R CB -0.497 29.767 30.300 -0.060 0.000 0.856 8 R HN 0.214 nan 8.270 nan 0.000 0.436 9 V N 1.303 121.208 119.914 -0.015 0.000 2.358 9 V HA -0.221 3.899 4.120 0.001 0.000 0.246 9 V C 2.266 178.336 176.094 -0.041 0.000 1.047 9 V CA 1.510 63.792 62.300 -0.029 0.000 1.035 9 V CB -0.479 31.344 31.823 -0.001 0.000 0.658 9 V HN 0.352 nan 8.190 nan 0.000 0.452 10 L N 0.005 121.238 121.223 0.017 0.000 2.042 10 L HA -0.140 4.201 4.340 0.001 0.000 0.210 10 L C 2.359 179.197 176.870 -0.055 0.000 1.076 10 L CA 1.921 56.776 54.840 0.025 0.000 0.749 10 L CB -0.489 41.632 42.059 0.104 0.000 0.893 10 L HN 0.125 nan 8.230 nan 0.000 0.432 11 V N -0.090 119.756 119.914 -0.113 0.000 2.295 11 V HA -0.298 3.823 4.120 0.001 0.000 0.246 11 V C 2.670 178.318 176.094 -0.743 0.000 1.049 11 V CA 1.945 64.041 62.300 -0.339 0.000 1.024 11 V CB -0.767 30.833 31.823 -0.371 0.000 0.648 11 V HN 0.451 nan 8.190 nan 0.000 0.447 12 K N -0.160 119.861 120.400 -0.632 0.000 2.063 12 K HA -0.156 4.164 4.320 0.001 0.000 0.208 12 K C 2.123 178.545 176.600 -0.296 0.000 1.048 12 K CA 1.442 57.359 56.287 -0.618 0.000 0.928 12 K CB -0.639 31.731 32.500 -0.217 0.000 0.713 12 K HN 0.404 nan 8.250 nan 0.000 0.442 13 V N 1.280 121.109 119.914 -0.143 0.000 2.332 13 V HA -0.199 3.921 4.120 0.001 0.000 0.248 13 V C 2.380 178.529 176.094 0.091 0.000 1.055 13 V CA 1.464 63.775 62.300 0.018 0.000 1.038 13 V CB -0.372 31.479 31.823 0.046 0.000 0.651 13 V HN 0.039 nan 8.190 nan 0.000 0.450 14 V N -0.648 119.258 119.914 -0.013 0.000 2.913 14 V HA -0.177 3.943 4.120 0.001 0.000 0.260 14 V C 2.002 178.216 176.094 0.200 0.000 1.098 14 V CA 1.582 63.921 62.300 0.066 0.000 1.121 14 V CB -0.847 30.987 31.823 0.018 0.000 0.714 14 V HN 0.522 nan 8.190 nan 0.000 0.487 15 F N -1.374 118.637 119.950 0.102 0.000 2.365 15 F HA -0.053 4.474 4.527 0.001 0.000 0.300 15 F C 1.490 177.370 175.800 0.134 0.000 1.090 15 F CA -0.010 58.039 58.000 0.083 0.000 1.408 15 F CB -0.230 38.791 39.000 0.036 0.000 1.060 15 F HN 0.124 nan 8.300 nan 0.000 0.534 16 F N 0.000 120.064 119.950 0.190 0.000 2.286 16 F HA 0.000 4.527 4.527 0.000 0.000 0.279 16 F CA 0.000 58.064 58.000 0.106 0.000 1.383 16 F CB 0.000 39.038 39.000 0.064 0.000 1.145 16 F HN 0.000 nan 8.300 nan 0.000 0.574