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 2wrv_1_B DATA FIRST_RESID 2 DATA SEQUENCE VNQHLCGSHL VEALYLVCGE RGFF 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.078 176.094 -0.027 0.000 1.182 2 V CA 0.000 62.283 62.300 -0.028 0.000 1.235 2 V CB 0.000 31.801 31.823 -0.037 0.000 1.184 3 N N 2.650 121.337 118.700 -0.022 0.000 2.452 3 N HA 0.209 4.952 4.740 0.005 0.000 0.266 3 N C 0.329 175.807 175.510 -0.054 0.000 1.209 3 N CA 0.599 53.649 53.050 -0.001 0.000 0.929 3 N CB 1.177 39.673 38.487 0.015 0.000 1.063 3 N HN 0.702 nan 8.380 nan 0.000 0.472 4 Q N 1.750 121.470 119.800 -0.133 0.000 2.247 4 Q HA 0.090 4.434 4.340 0.005 0.000 0.204 4 Q C -0.388 175.459 176.000 -0.254 0.000 0.872 4 Q CA -0.101 55.584 55.803 -0.196 0.000 0.951 4 Q CB 0.391 28.992 28.738 -0.227 0.000 1.099 4 Q HN 0.613 nan 8.270 nan 0.000 0.501 5 H N 0.342 119.399 119.070 -0.021 0.000 2.511 5 H HA 0.292 4.852 4.556 0.007 0.000 0.346 5 H C -0.407 174.920 175.328 -0.003 0.000 1.128 5 H CA 0.029 56.072 56.048 -0.008 0.000 1.342 5 H CB 1.125 30.886 29.762 -0.002 0.000 1.470 5 H HN 0.056 nan 8.280 nan 0.000 0.546 6 L N 3.238 124.542 121.223 0.136 0.000 2.345 6 L HA 0.301 4.645 4.340 0.005 0.000 0.274 6 L C -0.715 176.226 176.870 0.119 0.000 0.999 6 L CA -0.343 54.563 54.840 0.110 0.000 0.849 6 L CB 0.908 43.004 42.059 0.061 0.000 1.220 6 L HN 0.497 nan 8.230 nan 0.000 0.422 7 C N 2.048 121.438 119.300 0.151 0.000 2.626 7 C HA 0.858 5.321 4.460 0.005 0.000 0.310 7 C C 1.201 176.248 174.990 0.095 0.000 1.191 7 C CA -0.003 59.080 59.018 0.108 0.000 1.517 7 C CB 0.983 28.780 27.740 0.094 0.000 2.102 7 C HN 1.092 nan 8.230 nan 0.000 0.479 8 G N 2.887 111.712 108.800 0.041 0.000 2.629 8 G HA2 -0.359 3.604 3.960 0.005 0.000 0.313 8 G HA3 -0.359 3.604 3.960 0.005 0.000 0.313 8 G C 1.372 176.244 174.900 -0.047 0.000 1.217 8 G CA 1.409 46.507 45.100 -0.004 0.000 0.994 8 G HN 1.614 nan 8.290 nan 0.000 0.549 9 S N -0.140 115.467 115.700 -0.155 0.000 2.428 9 S HA -0.010 4.464 4.470 0.005 0.000 0.230 9 S C 1.844 176.302 174.600 -0.236 0.000 1.014 9 S CA 1.830 59.910 58.200 -0.200 0.000 0.957 9 S CB -0.463 62.581 63.200 -0.260 0.000 0.784 9 S HN 0.850 nan 8.310 nan 0.000 0.499 10 H N 0.521 119.602 119.070 0.018 0.000 2.428 10 H HA 0.184 4.743 4.556 0.004 0.000 0.296 10 H C 2.001 177.328 175.328 -0.002 0.000 1.062 10 H CA 1.088 57.142 56.048 0.010 0.000 1.350 10 H CB -0.212 29.558 29.762 0.013 0.000 1.403 10 H HN 0.268 nan 8.280 nan 0.000 0.533 11 L N 0.566 121.835 121.223 0.076 0.000 2.056 11 L HA -0.117 4.226 4.340 0.005 0.000 0.207 11 L C 2.082 178.919 176.870 -0.055 0.000 1.078 11 L CA 1.090 55.940 54.840 0.017 0.000 0.749 11 L CB -0.557 41.516 42.059 0.024 0.000 0.901 11 L HN 0.116 nan 8.230 nan 0.000 0.433 12 V N 0.078 119.976 119.914 -0.026 0.000 2.252 12 V HA -0.319 3.805 4.120 0.005 0.000 0.249 12 V C 2.668 178.761 176.094 -0.002 0.000 1.056 12 V CA 1.991 64.286 62.300 -0.008 0.000 1.022 12 V CB -0.832 31.068 31.823 0.128 0.000 0.641 12 V HN 0.578 nan 8.190 nan 0.000 0.445 13 E N 1.136 121.370 120.200 0.056 0.000 2.077 13 E HA -0.178 4.176 4.350 0.005 0.000 0.193 13 E C 2.059 178.677 176.600 0.029 0.000 0.989 13 E CA 1.862 58.314 56.400 0.086 0.000 0.800 13 E CB -0.613 29.120 29.700 0.056 0.000 0.746 13 E HN 0.493 nan 8.360 nan 0.000 0.452 14 A N 0.527 123.333 122.820 -0.024 0.000 1.933 14 A HA -0.113 4.211 4.320 0.005 0.000 0.218 14 A C 2.390 179.887 177.584 -0.144 0.000 1.175 14 A CA 1.545 53.550 52.037 -0.052 0.000 0.628 14 A CB -0.734 18.245 19.000 -0.034 0.000 0.814 14 A HN 0.350 nan 8.150 nan 0.000 0.444 15 L N -2.560 118.467 121.223 -0.327 0.000 2.005 15 L HA -0.164 4.180 4.340 0.005 0.000 0.207 15 L C 2.479 178.979 176.870 -0.617 0.000 1.072 15 L CA 1.432 55.897 54.840 -0.625 0.000 0.744 15 L CB -0.751 40.602 42.059 -1.177 0.000 0.895 15 L HN 0.417 nan 8.230 nan 0.000 0.433 16 Y N -0.133 119.821 120.300 -0.578 0.000 2.029 16 Y HA -0.409 4.142 4.550 0.002 0.000 0.269 16 Y C 2.440 178.329 175.900 -0.019 0.000 1.201 16 Y CA 2.205 60.276 58.100 -0.049 0.000 1.115 16 Y CB -0.741 37.749 38.460 0.050 0.000 0.945 16 Y HN 0.066 nan 8.280 nan 0.000 0.497 17 L N 0.009 121.316 121.223 0.139 0.000 1.963 17 L HA -0.215 4.128 4.340 0.005 0.000 0.220 17 L C 2.499 179.392 176.870 0.038 0.000 1.076 17 L CA 2.438 57.322 54.840 0.073 0.000 0.772 17 L CB -1.240 40.839 42.059 0.033 0.000 0.892 17 L HN 0.267 nan 8.230 nan 0.000 0.435 18 V N -3.797 116.112 119.914 -0.008 0.000 2.788 18 V HA -0.122 4.001 4.120 0.005 0.000 0.251 18 V C 2.160 178.255 176.094 0.001 0.000 1.068 18 V CA 1.382 63.677 62.300 -0.009 0.000 1.090 18 V CB -0.921 30.886 31.823 -0.027 0.000 0.710 18 V HN 0.573 nan 8.190 nan 0.000 0.467 19 C N 0.781 120.079 119.300 -0.003 0.000 2.512 19 C HA 0.522 4.985 4.460 0.005 0.000 0.276 19 C C 2.294 177.324 174.990 0.067 0.000 1.368 19 C CA 0.351 59.390 59.018 0.036 0.000 1.755 19 C CB -1.075 26.706 27.740 0.068 0.000 2.008 19 C HN 0.996 nan 8.230 nan 0.000 0.511 20 G N 1.043 109.893 108.800 0.083 0.000 2.660 20 G HA2 -0.428 3.535 3.960 0.005 0.000 0.321 20 G HA3 -0.428 3.535 3.960 0.005 0.000 0.321 20 G C 0.800 175.756 174.900 0.093 0.000 1.246 20 G CA 1.034 46.191 45.100 0.094 0.000 1.000 20 G HN 0.438 nan 8.290 nan 0.000 0.550 21 E N 0.228 120.469 120.200 0.068 0.000 2.112 21 E HA 0.035 4.388 4.350 0.005 0.000 0.190 21 E C 2.736 179.363 176.600 0.044 0.000 0.979 21 E CA 0.840 57.273 56.400 0.055 0.000 0.814 21 E CB -0.032 29.694 29.700 0.043 0.000 0.762 21 E HN 0.493 nan 8.360 nan 0.000 0.460 22 R N 0.086 120.613 120.500 0.045 0.000 2.159 22 R HA -0.171 4.172 4.340 0.005 0.000 0.252 22 R C 1.237 177.565 176.300 0.045 0.000 1.144 22 R CA 1.107 57.233 56.100 0.044 0.000 0.961 22 R CB -0.737 29.594 30.300 0.051 0.000 0.877 22 R HN 0.306 nan 8.270 nan 0.000 0.444 23 G N -0.407 108.434 108.800 0.069 0.000 2.782 23 G HA2 -0.171 3.792 3.960 0.005 0.000 0.228 23 G HA3 -0.171 3.792 3.960 0.005 0.000 0.228 23 G C -0.407 174.588 174.900 0.159 0.000 1.372 23 G CA -0.148 44.982 45.100 0.049 0.000 0.862 23 G HN 0.460 nan 8.290 nan 0.000 0.547 24 F N -2.862 117.034 119.950 -0.090 0.000 2.703 24 F HA 0.761 5.292 4.527 0.007 0.000 0.308 24 F C -0.530 175.277 175.800 0.013 0.000 1.126 24 F CA -1.663 56.314 58.000 -0.039 0.000 0.959 24 F CB 0.669 39.617 39.000 -0.087 0.000 1.297 24 F HN 0.857 nan 8.300 nan 0.000 0.441 25 F N 0.000 119.968 119.950 0.030 0.000 2.286 25 F HA 0.000 4.528 4.527 0.002 0.000 0.279 25 F CA 0.000 57.978 58.000 -0.037 0.000 1.383 25 F CB 0.000 39.004 39.000 0.006 0.000 1.145 25 F HN 0.000 nan 8.300 nan 0.000 0.574