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 1wkw_1_B DATA FIRST_RESID 47 DATA SEQUENCE PGGTRIIYDR KFLMECRNSP 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 47 P HA 0.000 nan 4.420 nan 0.000 0.216 47 P C 0.000 177.294 177.300 -0.009 0.000 1.155 47 P CA 0.000 63.095 63.100 -0.009 0.000 0.800 47 P CB 0.000 31.694 31.700 -0.010 0.000 0.726 48 G N -0.918 107.876 108.800 -0.011 0.000 2.316 48 G HA2 0.506 4.466 3.960 0.000 0.000 0.296 48 G HA3 0.506 4.466 3.960 0.000 0.000 0.296 48 G C -1.260 173.631 174.900 -0.015 0.000 1.399 48 G CA 0.179 45.272 45.100 -0.012 0.000 0.833 48 G HN 0.569 nan 8.290 nan 0.000 0.565 49 G N -1.238 107.552 108.800 -0.016 0.000 2.417 49 G HA2 0.638 4.598 3.960 0.000 0.000 0.334 49 G HA3 0.638 4.598 3.960 0.000 0.000 0.334 49 G C 1.096 175.980 174.900 -0.028 0.000 1.150 49 G CA 0.975 46.062 45.100 -0.021 0.000 0.923 49 G HN 1.427 nan 8.290 nan 0.000 0.485 50 T N -0.052 114.481 114.554 -0.034 0.000 2.520 50 T HA -0.017 4.333 4.350 0.000 0.000 0.258 50 T C 1.111 175.777 174.700 -0.056 0.000 1.125 50 T CA 0.842 62.913 62.100 -0.047 0.000 1.206 50 T CB -0.315 68.521 68.868 -0.054 0.000 0.864 50 T HN 0.692 nan 8.240 nan 0.000 0.400 51 R N 0.318 120.782 120.500 -0.060 0.000 3.683 51 R HA -0.122 4.218 4.340 0.000 0.000 0.557 51 R C -0.052 176.181 176.300 -0.111 0.000 0.304 51 R CA 0.435 56.495 56.100 -0.067 0.000 1.724 51 R CB -1.142 29.133 30.300 -0.042 0.000 1.069 51 R HN 0.718 nan 8.270 nan 0.000 0.564 52 I N 2.450 122.944 120.570 -0.127 0.000 2.845 52 I HA -0.005 4.165 4.170 0.000 0.000 0.290 52 I C 1.129 177.084 176.117 -0.269 0.000 1.202 52 I CA 1.048 62.202 61.300 -0.243 0.000 1.406 52 I CB -1.004 36.908 38.000 -0.147 0.000 1.383 52 I HN 0.291 nan 8.210 nan 0.000 0.549 53 I N 7.679 127.997 120.570 -0.420 0.000 2.478 53 I HA 0.346 4.516 4.170 0.000 0.000 0.287 53 I C -0.827 175.024 176.117 -0.443 0.000 1.042 53 I CA -0.587 60.541 61.300 -0.286 0.000 1.067 53 I CB 1.624 39.524 38.000 -0.168 0.000 1.233 53 I HN 0.348 nan 8.210 nan 0.000 0.431 54 Y N 4.172 124.448 120.300 -0.041 0.000 2.409 54 Y HA 0.318 4.868 4.550 0.000 0.000 0.339 54 Y C 0.288 176.203 175.900 0.026 0.000 1.033 54 Y CA -0.774 57.307 58.100 -0.031 0.000 1.094 54 Y CB 1.406 39.910 38.460 0.074 0.000 1.210 54 Y HN 0.522 nan 8.280 nan 0.000 0.456 55 D N 2.027 122.549 120.400 0.204 0.000 2.340 55 D HA 0.164 4.804 4.640 0.000 0.000 0.251 55 D C 1.117 177.532 176.300 0.191 0.000 1.080 55 D CA -0.473 53.618 54.000 0.151 0.000 0.971 55 D CB 1.506 42.369 40.800 0.106 0.000 1.137 55 D HN 0.582 nan 8.370 nan 0.000 0.475 56 R N 1.504 122.078 120.500 0.123 0.000 2.171 56 R HA -0.262 4.078 4.340 0.000 0.000 0.232 56 R C 1.900 178.264 176.300 0.107 0.000 1.116 56 R CA 2.295 58.454 56.100 0.098 0.000 0.901 56 R CB -0.613 29.725 30.300 0.063 0.000 0.850 56 R HN 0.393 nan 8.270 nan 0.000 0.431 57 K N 0.041 120.501 120.400 0.100 0.000 2.071 57 K HA -0.250 4.071 4.320 0.000 0.000 0.217 57 K C 2.150 178.811 176.600 0.100 0.000 1.054 57 K CA 2.108 58.447 56.287 0.086 0.000 0.937 57 K CB -1.214 31.341 32.500 0.091 0.000 0.719 57 K HN 0.336 nan 8.250 nan 0.000 0.454 58 F N 1.766 121.743 119.950 0.045 0.000 2.069 58 F HA -0.182 4.345 4.527 0.000 0.000 0.298 58 F C 2.266 178.071 175.800 0.009 0.000 1.113 58 F CA 1.403 59.435 58.000 0.053 0.000 1.214 58 F CB -0.392 38.686 39.000 0.130 0.000 0.978 58 F HN -0.094 nan 8.300 nan 0.000 0.474 59 L N -0.595 120.703 121.223 0.125 0.000 2.012 59 L HA -0.308 4.032 4.340 0.000 0.000 0.210 59 L C 2.556 179.359 176.870 -0.112 0.000 1.073 59 L CA 1.278 56.098 54.840 -0.034 0.000 0.748 59 L CB -0.737 41.345 42.059 0.037 0.000 0.891 59 L HN 0.242 nan 8.230 nan 0.000 0.431 60 M N -0.697 118.868 119.600 -0.059 0.000 2.132 60 M HA -0.202 4.278 4.480 0.000 0.000 0.263 60 M C 2.140 178.374 176.300 -0.109 0.000 1.065 60 M CA 1.499 56.760 55.300 -0.065 0.000 1.122 60 M CB -1.040 31.543 32.600 -0.027 0.000 1.365 60 M HN 0.274 nan 8.290 nan 0.000 0.411 61 E N -0.297 119.815 120.200 -0.146 0.000 2.085 61 E HA -0.198 4.152 4.350 0.000 0.000 0.194 61 E C 1.442 177.893 176.600 -0.248 0.000 0.994 61 E CA 1.106 57.394 56.400 -0.186 0.000 0.801 61 E CB 0.051 29.616 29.700 -0.225 0.000 0.743 61 E HN 0.456 nan 8.360 nan 0.000 0.453 62 C N 1.385 120.473 119.300 -0.353 0.000 2.503 62 C HA 0.068 4.528 4.460 0.000 0.000 0.302 62 C C 0.610 175.493 174.990 -0.179 0.000 1.475 62 C CA 0.130 58.961 59.018 -0.312 0.000 1.625 62 C CB -2.489 25.038 27.740 -0.355 0.000 1.564 62 C HN 0.445 nan 8.230 nan 0.000 0.603 63 R N -0.401 120.012 120.500 -0.144 0.000 3.773 63 R HA -0.200 4.140 4.340 0.000 0.000 0.514 63 R C -0.164 176.089 176.300 -0.079 0.000 0.241 63 R CA 0.937 56.981 56.100 -0.094 0.000 1.604 63 R CB -0.885 29.367 30.300 -0.079 0.000 1.012 63 R HN 0.565 nan 8.270 nan 0.000 0.561 64 N N -2.145 116.520 118.700 -0.058 0.000 4.518 64 N HA -0.115 4.625 4.740 0.000 0.000 0.343 64 N C -1.463 174.024 175.510 -0.038 0.000 2.025 64 N CA 0.720 53.742 53.050 -0.046 0.000 2.870 64 N CB -0.478 37.978 38.487 -0.051 0.000 0.383 64 N HN 0.825 nan 8.380 nan 0.000 0.733 65 S N -0.169 115.513 115.700 -0.029 0.000 4.235 65 S HA -0.133 4.338 4.470 0.000 0.000 0.191 65 S C -1.287 173.300 174.600 -0.021 0.000 0.553 65 S CA 0.476 58.662 58.200 -0.022 0.000 1.319 65 S CB -1.036 62.153 63.200 -0.020 0.000 1.952 65 S HN 0.604 nan 8.310 nan 0.000 0.332 66 P HA 0.000 nan 4.420 nan 0.000 0.000 66 P CA 0.000 63.090 63.100 -0.017 0.000 0.000 66 P CB 0.000 31.689 31.700 -0.017 0.000 0.000