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 1jh4_1_B DATA FIRST_RESID 1 DATA SEQUENCE VLMSKLSVNA PEFYPSGYSS SY 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 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 1 V C 0.000 176.094 176.094 -0.001 0.000 1.182 1 V CA 0.000 62.300 62.300 -0.001 0.000 1.235 1 V CB 0.000 31.823 31.823 -0.001 0.000 1.184 2 L N 2.567 123.789 121.223 -0.001 0.000 2.821 2 L HA 0.152 4.492 4.340 -0.001 0.000 0.239 2 L C -1.015 175.855 176.870 -0.001 0.000 1.391 2 L CA -0.201 54.639 54.840 -0.001 0.000 1.231 2 L CB -1.118 40.940 42.059 -0.001 0.000 1.598 2 L HN -0.200 8.030 8.230 -0.001 0.000 0.428 3 M N 1.235 120.834 119.600 -0.001 0.000 2.250 3 M HA 0.072 4.551 4.480 -0.001 0.000 0.344 3 M C 0.349 176.648 176.300 -0.001 0.000 1.150 3 M CA -0.305 54.994 55.300 -0.001 0.000 1.147 3 M CB 1.283 33.882 32.600 -0.001 0.000 1.498 3 M HN -0.454 7.744 8.290 -0.001 0.092 0.461 4 S N 2.520 118.220 115.700 -0.001 0.000 2.600 4 S HA 0.073 4.542 4.470 -0.001 0.000 0.265 4 S C -0.662 173.938 174.600 -0.000 0.000 1.325 4 S CA 0.018 58.217 58.200 -0.001 0.000 1.002 4 S CB 1.153 64.353 63.200 -0.001 0.000 0.921 4 S HN 0.072 8.382 8.310 -0.001 0.000 0.554 5 K N 0.834 121.234 120.400 -0.000 0.000 2.419 5 K HA 0.163 4.483 4.320 -0.000 0.000 0.246 5 K C 0.490 177.090 176.600 0.000 0.000 1.037 5 K CA -1.018 55.269 56.287 -0.000 0.000 0.982 5 K CB 0.290 32.789 32.500 -0.000 0.000 1.283 5 K HN 0.104 8.354 8.250 -0.000 0.000 0.500 6 L N -1.012 120.211 121.223 0.000 0.000 2.056 6 L HA -0.180 4.161 4.340 0.001 0.000 0.207 6 L C 0.631 177.502 176.870 0.002 0.000 1.078 6 L CA 1.672 56.513 54.840 0.001 0.000 0.749 6 L CB 0.103 42.163 42.059 0.001 0.000 0.901 6 L HN 0.115 8.345 8.230 0.000 0.000 0.433 7 S N 0.163 115.865 115.700 0.002 0.000 2.457 7 S HA 0.121 4.594 4.470 0.005 0.000 0.216 7 S C 0.013 174.616 174.600 0.004 0.000 1.392 7 S CA -0.937 57.266 58.200 0.004 0.000 1.102 7 S CB -1.072 62.131 63.200 0.004 0.000 1.114 7 S HN -0.322 7.989 8.310 0.001 0.000 0.484 8 V N 0.137 120.053 119.914 0.004 0.000 3.803 8 V HA -0.076 4.045 4.120 0.002 0.000 0.300 8 V C 0.758 176.856 176.094 0.006 0.000 1.111 8 V CA 0.070 62.372 62.300 0.003 0.000 1.189 8 V CB 0.527 32.351 31.823 0.002 0.000 1.118 8 V HN -0.227 7.965 8.190 0.003 0.000 0.486 9 N N 0.985 119.688 118.700 0.005 0.000 3.111 9 N HA -0.089 4.658 4.740 0.012 0.000 0.302 9 N C -0.725 174.791 175.510 0.010 0.000 1.317 9 N CA -0.424 52.632 53.050 0.009 0.000 1.151 9 N CB -2.431 36.060 38.487 0.007 0.000 1.456 9 N HN 0.146 8.528 8.380 0.003 0.000 0.547 10 A N 1.341 124.167 122.820 0.010 0.000 2.454 10 A HA -0.049 4.270 4.320 -0.001 0.000 0.256 10 A C -1.124 176.465 177.584 0.009 0.000 1.132 10 A CA -0.391 51.650 52.037 0.006 0.000 0.810 10 A CB -1.182 17.823 19.000 0.009 0.000 1.083 10 A HN -0.380 7.690 8.150 0.011 0.087 0.516 11 P HA -0.113 4.291 4.420 -0.025 0.000 0.295 11 P C -0.766 176.546 177.300 0.019 0.000 1.300 11 P CA -0.171 62.916 63.100 -0.022 0.000 0.801 11 P CB 0.709 32.366 31.700 -0.072 0.000 1.420 12 E N -2.182 118.020 120.200 0.004 0.000 2.622 12 E HA -0.037 4.416 4.350 0.171 0.000 0.255 12 E C 0.042 176.755 176.600 0.189 0.000 1.313 12 E CA -0.254 56.210 56.400 0.106 0.000 1.011 12 E CB 0.795 30.528 29.700 0.055 0.000 1.173 12 E HN -0.096 8.221 8.360 -0.073 0.000 0.601 13 F N -0.505 119.519 119.950 0.125 0.000 2.385 13 F HA 0.423 5.011 4.527 0.102 0.000 0.360 13 F C -1.120 174.836 175.800 0.260 0.000 1.122 13 F CA -0.902 57.178 58.000 0.134 0.000 1.090 13 F CB 0.166 39.208 39.000 0.070 0.000 1.150 13 F HN 0.014 8.572 8.300 0.431 0.000 0.472 14 Y N 4.831 125.060 120.300 -0.119 0.000 2.675 14 Y HA 0.356 4.700 4.550 -0.344 0.000 0.328 14 Y C -2.042 173.804 175.900 -0.090 0.000 1.092 14 Y CA -3.422 54.552 58.100 -0.210 0.000 1.190 14 Y CB 0.934 39.260 38.460 -0.223 0.000 1.350 14 Y HN 0.049 8.484 8.280 0.259 0.000 0.525 15 P HA 0.037 4.503 4.420 0.076 0.000 0.263 15 P C -0.371 176.990 177.300 0.102 0.000 1.345 15 P CA 0.135 63.257 63.100 0.038 0.000 1.119 15 P CB -0.077 31.688 31.700 0.107 0.000 1.363 16 S N 5.020 120.786 115.700 0.110 0.000 2.365 16 S HA -0.280 4.242 4.470 0.087 0.000 0.221 16 S C 1.580 176.249 174.600 0.113 0.000 1.037 16 S CA 2.141 60.401 58.200 0.099 0.000 1.060 16 S CB 0.105 63.357 63.200 0.087 0.000 0.974 16 S HN -0.131 8.247 8.310 0.114 0.000 0.427 17 G N 0.515 109.382 108.800 0.112 0.000 3.401 17 G HA2 0.025 4.034 3.960 0.083 0.000 0.251 17 G HA3 0.025 4.027 3.960 0.071 0.000 0.251 17 G C -0.879 174.101 174.900 0.134 0.000 0.960 17 G CA -0.836 44.323 45.100 0.098 0.000 1.900 17 G HN 0.120 8.473 8.290 0.105 0.000 0.645 18 Y N 3.568 123.867 120.300 -0.002 0.000 2.937 18 Y HA -0.141 4.395 4.550 -0.025 0.000 0.364 18 Y C -0.661 175.213 175.900 -0.043 0.000 1.164 18 Y CA -2.352 55.736 58.100 -0.019 0.000 2.025 18 Y CB -1.464 36.992 38.460 -0.006 0.000 2.155 18 Y HN -0.317 8.035 8.280 0.258 0.082 0.409 19 S N 4.347 119.989 115.700 -0.098 0.000 4.139 19 S HA 0.085 4.493 4.470 -0.103 0.000 0.215 19 S C -0.242 174.187 174.600 -0.285 0.000 1.390 19 S CA 0.477 58.593 58.200 -0.139 0.000 0.885 19 S CB -0.741 62.415 63.200 -0.073 0.000 1.560 19 S HN 0.028 8.235 8.310 -0.054 0.070 0.449 20 S N 3.062 118.511 115.700 -0.418 0.000 2.561 20 S HA 0.140 4.224 4.470 -0.643 0.000 0.245 20 S C -0.423 173.778 174.600 -0.666 0.000 1.001 20 S CA -0.172 57.661 58.200 -0.612 0.000 1.002 20 S CB 0.579 63.372 63.200 -0.679 0.000 0.805 20 S HN -0.261 7.794 8.310 -0.356 0.042 0.458 21 S N 2.897 118.338 115.700 -0.431 0.000 2.416 21 S HA 0.161 4.465 4.470 -0.278 0.000 0.287 21 S C -1.333 173.123 174.600 -0.240 0.000 1.139 21 S CA 0.019 58.046 58.200 -0.289 0.000 1.058 21 S CB 0.204 63.329 63.200 -0.126 0.000 0.967 21 S HN -0.170 7.862 8.310 -0.318 0.087 0.495 22 Y N 0.000 120.282 120.300 -0.030 0.000 2.660 22 Y HA 0.000 4.534 4.550 -0.027 0.000 0.201 22 Y CA 0.000 58.085 58.100 -0.025 0.000 1.940 22 Y CB 0.000 38.444 38.460 -0.026 0.000 1.050 22 Y HN 0.000 8.191 8.280 -0.149 0.000 0.758