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 1cir_1_B DATA FIRST_RESID 41 DATA SEQUENCE EYRIDRVRLF VDKLDNIAQV PRVG 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 41 E HA 0.000 4.470 4.350 0.200 0.000 0.291 41 E C 0.000 176.727 176.600 0.212 0.000 1.382 41 E CA 0.000 56.489 56.400 0.148 0.000 0.976 41 E CB 0.000 29.742 29.700 0.070 0.000 0.812 42 Y N -1.055 119.242 120.300 -0.006 0.000 3.320 42 Y HA 0.333 4.880 4.550 -0.005 0.000 0.276 42 Y C -0.935 174.962 175.900 -0.006 0.000 2.015 42 Y CA -0.844 57.252 58.100 -0.005 0.000 0.982 42 Y CB 0.277 38.734 38.460 -0.004 0.000 1.555 42 Y HN -0.127 8.302 8.280 0.248 0.000 0.545 43 R N 2.233 122.506 120.500 -0.378 0.000 4.609 43 R HA 0.004 4.156 4.340 -0.313 0.000 0.235 43 R C -0.849 174.976 176.300 -0.793 0.000 1.836 43 R CA -0.593 55.264 56.100 -0.404 0.000 1.564 43 R CB -2.040 28.221 30.300 -0.064 0.000 1.382 43 R HN 0.152 8.573 8.270 0.252 0.000 0.776 44 I N 1.818 121.523 120.570 -1.443 0.000 3.055 44 I HA -0.308 3.324 4.170 -0.897 0.000 0.308 44 I C 0.327 176.256 176.117 -0.313 0.000 1.224 44 I CA 1.572 62.330 61.300 -0.904 0.000 1.443 44 I CB 1.146 38.835 38.000 -0.518 0.000 1.318 44 I HN -0.351 6.867 8.210 -1.512 0.085 0.577 45 D N 7.230 127.566 120.400 -0.106 0.000 3.058 45 D HA 0.099 4.696 4.640 -0.072 0.000 0.272 45 D C -1.276 175.006 176.300 -0.030 0.000 1.350 45 D CA -0.369 53.603 54.000 -0.047 0.000 0.863 45 D CB 0.232 41.038 40.800 0.010 0.000 1.064 45 D HN 0.334 8.695 8.370 -0.015 0.000 0.488 46 R N -1.227 119.243 120.500 -0.051 0.000 2.680 46 R HA 0.225 4.555 4.340 -0.017 0.000 0.269 46 R C -2.517 173.755 176.300 -0.047 0.000 1.026 46 R CA -0.713 55.370 56.100 -0.028 0.000 0.889 46 R CB 3.195 33.492 30.300 -0.005 0.000 1.241 46 R HN -0.611 7.531 8.270 -0.090 0.073 0.463 47 V N 1.994 121.885 119.914 -0.038 0.000 2.752 47 V HA 0.086 4.162 4.120 -0.074 0.000 0.302 47 V C -1.101 174.956 176.094 -0.061 0.000 1.133 47 V CA -0.816 61.447 62.300 -0.060 0.000 0.919 47 V CB 3.468 35.253 31.823 -0.062 0.000 1.026 47 V HN 0.394 8.572 8.190 -0.021 0.000 0.429 48 R N 5.996 126.430 120.500 -0.110 0.000 2.903 48 R HA -0.148 4.174 4.340 -0.030 0.000 0.315 48 R C -0.728 175.472 176.300 -0.167 0.000 1.219 48 R CA -0.192 55.809 56.100 -0.166 0.000 0.977 48 R CB -1.605 28.443 30.300 -0.420 0.000 1.042 48 R HN 0.338 8.534 8.270 -0.123 0.000 0.466 49 L N 4.751 125.981 121.223 0.010 0.000 2.358 49 L HA 0.172 4.661 4.340 -0.004 -0.152 0.274 49 L C -1.306 175.709 176.870 0.241 0.000 1.136 49 L CA -1.118 53.757 54.840 0.059 0.000 0.970 49 L CB -0.422 41.666 42.059 0.049 0.000 1.314 49 L HN -0.228 8.028 8.230 0.050 0.003 0.427 50 F N 6.492 126.439 119.950 -0.005 0.000 2.459 50 F HA 0.018 4.543 4.527 -0.003 0.000 0.346 50 F C -0.436 175.362 175.800 -0.003 0.000 1.128 50 F CA -0.949 57.049 58.000 -0.003 0.000 1.268 50 F CB 0.705 39.703 39.000 -0.003 0.000 1.161 50 F HN -0.507 7.852 8.300 0.100 0.000 0.583 51 V N -1.378 118.622 119.914 0.144 0.000 3.113 51 V HA 0.299 4.469 4.120 0.084 0.000 0.316 51 V C -1.503 174.611 176.094 0.034 0.000 1.125 51 V CA -3.730 58.613 62.300 0.072 0.000 1.026 51 V CB 3.250 35.097 31.823 0.040 0.000 1.080 51 V HN -0.400 7.829 8.190 0.064 0.000 0.444 52 D N 0.320 120.736 120.400 0.026 0.000 2.446 52 D HA 0.053 4.698 4.640 0.008 0.000 0.288 52 D C 0.995 177.293 176.300 -0.003 0.000 1.195 52 D CA -0.064 53.943 54.000 0.011 0.000 1.095 52 D CB 0.387 41.197 40.800 0.016 0.000 1.153 52 D HN -0.024 8.456 8.370 0.029 -0.092 0.568 53 K N -2.505 117.892 120.400 -0.004 0.000 2.044 53 K HA -0.099 4.212 4.320 -0.014 0.000 0.204 53 K C 0.065 176.662 176.600 -0.004 0.000 1.049 53 K CA 1.830 58.112 56.287 -0.008 0.000 0.945 53 K CB -0.164 32.331 32.500 -0.007 0.000 0.724 53 K HN 0.110 8.360 8.250 -0.000 0.000 0.440 54 L N -0.347 120.876 121.223 0.000 0.000 2.978 54 L HA 0.083 4.423 4.340 0.000 0.000 0.239 54 L C -1.219 175.654 176.870 0.005 0.000 1.293 54 L CA -0.292 54.549 54.840 0.002 0.000 1.085 54 L CB -0.636 41.424 42.059 0.002 0.000 1.432 54 L HN -0.707 7.773 8.230 0.002 -0.250 0.512 55 D N -4.683 115.721 120.400 0.007 0.000 2.927 55 D HA -0.404 4.246 4.640 0.017 0.000 0.236 55 D C -1.428 174.882 176.300 0.016 0.000 1.163 55 D CA 1.040 55.048 54.000 0.013 0.000 0.801 55 D CB -2.277 38.530 40.800 0.011 0.000 0.975 55 D HN -0.366 7.901 8.370 0.004 0.105 0.413 56 N N -0.435 118.277 118.700 0.019 0.000 2.800 56 N HA 0.108 4.857 4.740 0.016 0.000 0.240 56 N C -0.444 175.083 175.510 0.028 0.000 1.096 56 N CA -1.532 51.530 53.050 0.019 0.000 0.877 56 N CB 0.179 38.675 38.487 0.015 0.000 1.138 56 N HN -0.207 8.462 8.380 0.020 -0.277 0.509 57 I N 1.160 121.748 120.570 0.029 0.000 3.683 57 I HA -0.402 3.798 4.170 0.051 0.000 0.302 57 I C 1.127 177.264 176.117 0.033 0.000 1.225 57 I CA 1.355 62.676 61.300 0.035 0.000 1.536 57 I CB -1.340 36.674 38.000 0.023 0.000 1.561 57 I HN 0.207 8.432 8.210 0.025 0.000 0.666 58 A N 6.665 129.513 122.820 0.047 0.000 2.251 58 A HA 0.049 4.386 4.320 0.028 0.000 0.209 58 A C -0.965 176.643 177.584 0.039 0.000 1.187 58 A CA 0.313 52.374 52.037 0.041 0.000 0.823 58 A CB 0.409 19.438 19.000 0.048 0.000 0.846 58 A HN 0.027 8.214 8.150 0.063 0.000 0.486 59 Q N -0.641 119.183 119.800 0.040 0.000 2.337 59 Q HA 0.109 4.449 4.340 -0.001 0.000 0.270 59 Q C -1.995 173.994 176.000 -0.017 0.000 1.043 59 Q CA -0.776 55.030 55.803 0.006 0.000 0.794 59 Q CB 2.210 30.945 28.738 -0.006 0.000 1.281 59 Q HN -0.193 8.044 8.270 0.052 0.065 0.446 60 V N 5.833 125.728 119.914 -0.032 0.000 2.465 60 V HA 0.323 4.429 4.120 -0.023 0.000 0.279 60 V C -0.780 175.281 176.094 -0.056 0.000 1.045 60 V CA -4.035 58.245 62.300 -0.034 0.000 0.938 60 V CB 0.266 32.072 31.823 -0.028 0.000 0.986 60 V HN 0.252 8.423 8.190 -0.032 0.000 0.467 61 P HA 0.348 4.716 4.420 -0.087 0.000 0.278 61 P C -1.352 175.915 177.300 -0.056 0.000 1.258 61 P CA -0.851 62.211 63.100 -0.063 0.000 0.811 61 P CB 1.462 33.133 31.700 -0.049 0.000 1.063 62 R N 0.209 120.671 120.500 -0.063 0.000 3.062 62 R HA 0.078 4.389 4.340 -0.048 0.000 0.161 62 R C -0.778 175.483 176.300 -0.064 0.000 0.778 62 R CA 0.144 56.210 56.100 -0.056 0.000 1.168 62 R CB 1.187 31.454 30.300 -0.056 0.000 1.618 62 R HN 0.397 8.624 8.270 -0.073 0.000 0.566 63 V N -2.189 117.679 119.914 -0.077 0.000 2.348 63 V HA -0.292 3.764 4.120 -0.108 0.000 0.127 63 V C -0.786 175.246 176.094 -0.104 0.000 0.718 63 V CA 0.600 62.842 62.300 -0.096 0.000 1.447 63 V CB -1.192 30.578 31.823 -0.089 0.000 1.517 63 V HN 0.026 8.169 8.190 -0.079 0.000 0.999 64 G N 0.000 108.752 108.800 -0.080 0.000 5.446 64 G HA2 0.000 nan 3.960 nan 0.000 0.244 64 G HA3 0.000 3.926 3.960 -0.056 0.000 0.244 64 G CA 0.000 45.058 45.100 -0.071 0.000 0.502 64 G HN 0.000 8.149 8.290 -0.070 0.099 0.925