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 2l1w_1_B DATA FIRST_RESID 19 DATA SEQUENCE ARQRWRSSVS IVKNRARRFR MISNL 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 19 A HA 0.000 4.344 4.320 0.040 0.000 0.244 19 A C 0.000 177.687 177.584 0.171 0.000 1.274 19 A CA 0.000 52.088 52.037 0.085 0.000 0.836 19 A CB 0.000 19.052 19.000 0.087 0.000 0.831 20 R N -1.468 119.128 120.500 0.161 0.000 2.148 20 R HA -0.218 4.294 4.340 0.286 0.000 0.227 20 R C 1.214 177.614 176.300 0.166 0.000 1.103 20 R CA 2.298 58.510 56.100 0.187 0.000 0.983 20 R CB -0.483 29.877 30.300 0.100 0.000 0.874 20 R HN 0.411 8.749 8.270 0.113 0.000 0.451 21 Q N 1.689 121.552 119.800 0.106 0.000 2.016 21 Q HA -0.155 4.230 4.340 0.075 0.000 0.200 21 Q C 1.889 177.936 176.000 0.078 0.000 0.978 21 Q CA 3.275 59.124 55.803 0.076 0.000 0.833 21 Q CB -0.914 27.850 28.738 0.043 0.000 0.895 21 Q HN 0.445 8.738 8.270 0.087 0.029 0.427 22 R N -1.516 119.012 120.500 0.047 0.000 2.096 22 R HA -0.326 4.007 4.340 -0.012 0.000 0.235 22 R C 2.293 178.603 176.300 0.016 0.000 1.127 22 R CA 2.565 58.658 56.100 -0.013 0.000 0.968 22 R CB -1.018 29.227 30.300 -0.092 0.000 0.861 22 R HN 0.065 8.358 8.270 0.040 0.000 0.440 23 W N 0.270 121.568 121.300 -0.004 0.000 2.335 23 W HA -0.405 4.252 4.660 -0.005 0.000 0.311 23 W C 2.300 178.817 176.519 -0.005 0.000 1.213 23 W CA 3.174 60.516 57.345 -0.004 0.000 1.274 23 W CB 0.054 29.511 29.460 -0.004 0.000 1.148 23 W HN -0.312 7.984 8.180 0.207 0.008 0.498 24 R N -2.676 118.002 120.500 0.295 0.000 2.092 24 R HA -0.446 3.996 4.340 0.169 0.000 0.231 24 R C 2.560 178.934 176.300 0.122 0.000 1.119 24 R CA 3.673 59.875 56.100 0.170 0.000 0.970 24 R CB -0.230 30.133 30.300 0.105 0.000 0.864 24 R HN -0.239 8.195 8.270 0.274 0.000 0.440 25 S N 0.997 116.753 115.700 0.094 0.000 2.368 25 S HA -0.328 4.168 4.470 0.044 0.000 0.225 25 S C 2.183 176.811 174.600 0.046 0.000 1.030 25 S CA 4.088 62.318 58.200 0.050 0.000 0.999 25 S CB -0.508 62.704 63.200 0.021 0.000 0.844 25 S HN 0.331 8.503 8.310 0.101 0.199 0.459 26 S N 1.895 117.628 115.700 0.054 0.000 2.368 26 S HA -0.224 4.247 4.470 0.001 0.000 0.225 26 S C 2.274 176.925 174.600 0.086 0.000 1.030 26 S CA 3.274 61.498 58.200 0.040 0.000 0.999 26 S CB -0.498 62.700 63.200 -0.004 0.000 0.844 26 S HN 0.252 8.419 8.310 0.067 0.183 0.459 27 V N 1.589 121.587 119.914 0.141 0.000 2.358 27 V HA -0.319 3.864 4.120 0.105 0.000 0.246 27 V C 1.935 178.067 176.094 0.063 0.000 1.047 27 V CA 4.030 66.397 62.300 0.110 0.000 1.035 27 V CB -0.774 31.119 31.823 0.118 0.000 0.658 27 V HN -0.405 7.825 8.190 0.192 0.075 0.452 28 S N 0.696 116.431 115.700 0.059 0.000 2.356 28 S HA -0.293 4.198 4.470 0.034 0.000 0.223 28 S C 2.630 177.247 174.600 0.029 0.000 1.032 28 S CA 4.200 62.423 58.200 0.038 0.000 1.005 28 S CB -0.070 63.152 63.200 0.037 0.000 0.867 28 S HN 0.323 8.558 8.310 0.073 0.119 0.449 29 I N 1.874 122.460 120.570 0.027 0.000 2.226 29 I HA -0.470 3.709 4.170 0.015 0.000 0.245 29 I C 1.577 177.702 176.117 0.014 0.000 1.100 29 I CA 4.038 65.348 61.300 0.016 0.000 1.374 29 I CB 0.054 38.059 38.000 0.009 0.000 1.057 29 I HN 0.587 8.695 8.210 0.033 0.121 0.413 30 V N 0.323 120.248 119.914 0.018 0.000 2.332 30 V HA -0.668 3.451 4.120 -0.001 0.000 0.248 30 V C 1.391 177.487 176.094 0.003 0.000 1.055 30 V CA 5.062 67.367 62.300 0.009 0.000 1.038 30 V CB -0.436 31.399 31.823 0.019 0.000 0.651 30 V HN -0.116 8.091 8.190 0.028 0.000 0.450 31 K N -0.755 119.653 120.400 0.013 0.000 2.063 31 K HA -0.400 3.923 4.320 0.005 0.000 0.208 31 K C 1.523 178.132 176.600 0.014 0.000 1.048 31 K CA 3.512 59.805 56.287 0.011 0.000 0.928 31 K CB -0.372 32.138 32.500 0.017 0.000 0.713 31 K HN -0.117 8.052 8.250 0.021 0.093 0.442 32 N N -2.522 116.188 118.700 0.017 0.000 2.142 32 N HA -0.171 4.585 4.740 0.026 0.000 0.186 32 N C 1.324 176.849 175.510 0.024 0.000 1.023 32 N CA 2.285 55.348 53.050 0.022 0.000 0.852 32 N CB 0.001 38.499 38.487 0.019 0.000 0.998 32 N HN -0.610 7.699 8.380 0.017 0.080 0.424 33 R N -1.018 119.490 120.500 0.014 0.000 2.066 33 R HA -0.160 4.194 4.340 0.024 0.000 0.232 33 R C 0.072 176.372 176.300 -0.000 0.000 1.131 33 R CA 1.308 57.414 56.100 0.010 0.000 0.955 33 R CB 1.131 31.428 30.300 -0.004 0.000 0.851 33 R HN -0.160 8.040 8.270 0.009 0.075 0.432 34 A N -1.289 121.514 122.820 -0.028 0.000 2.046 34 A HA -0.290 3.971 4.320 -0.098 0.000 0.265 34 A C 0.642 178.095 177.584 -0.219 0.000 1.343 34 A CA 0.769 52.758 52.037 -0.081 0.000 0.749 34 A CB -1.060 17.936 19.000 -0.007 0.000 1.171 34 A HN 0.448 8.465 8.150 -0.020 0.122 0.316 35 R N 0.537 120.876 120.500 -0.268 0.000 2.285 35 R HA -0.302 3.860 4.340 -0.297 0.000 0.213 35 R C 0.345 176.058 176.300 -0.978 0.000 1.068 35 R CA 1.965 57.821 56.100 -0.407 0.000 1.004 35 R CB -0.048 30.124 30.300 -0.213 0.000 0.873 35 R HN 0.400 8.562 8.270 -0.181 0.000 0.467 36 R N -3.522 116.452 120.500 -0.876 0.000 2.365 36 R HA -0.043 3.665 4.340 -1.053 0.000 0.223 36 R C -1.176 174.579 176.300 -0.908 0.000 0.899 36 R CA -0.065 55.483 56.100 -0.920 0.000 1.059 36 R CB 0.782 30.883 30.300 -0.333 0.000 1.086 36 R HN -0.326 7.563 8.270 -0.524 0.066 0.522 37 F N -3.909 116.045 119.950 0.007 0.000 2.659 37 F HA -0.285 4.246 4.527 0.006 0.000 0.368 37 F C 0.576 176.380 175.800 0.006 0.000 1.083 37 F CA -0.890 57.114 58.000 0.006 0.000 1.195 37 F CB -3.372 35.631 39.000 0.005 0.000 1.616 37 F HN -0.502 7.191 8.300 -0.690 0.193 0.801 38 R N -0.091 120.454 120.500 0.076 0.000 2.103 38 R HA -0.523 3.838 4.340 0.035 0.000 0.242 38 R C 1.457 177.801 176.300 0.074 0.000 1.142 38 R CA 3.895 60.026 56.100 0.051 0.000 0.960 38 R CB -0.140 30.174 30.300 0.024 0.000 0.858 38 R HN 0.173 8.464 8.270 0.034 0.000 0.439 39 M N 0.225 119.879 119.600 0.089 0.000 2.062 39 M HA -0.144 4.367 4.480 0.052 0.000 0.259 39 M C 1.814 178.159 176.300 0.075 0.000 1.076 39 M CA 2.455 57.797 55.300 0.071 0.000 1.122 39 M CB -0.419 32.219 32.600 0.064 0.000 1.312 39 M HN -0.302 8.042 8.290 0.103 0.008 0.412 40 I N -1.877 118.754 120.570 0.102 0.000 2.226 40 I HA -0.518 3.675 4.170 0.039 0.000 0.245 40 I C 1.744 177.915 176.117 0.091 0.000 1.100 40 I CA 2.594 63.938 61.300 0.073 0.000 1.374 40 I CB -0.452 37.569 38.000 0.035 0.000 1.057 40 I HN -0.212 8.080 8.210 0.136 0.000 0.413 41 S N -0.452 115.339 115.700 0.152 0.000 2.370 41 S HA -0.286 4.263 4.470 0.132 0.000 0.226 41 S C 1.747 176.390 174.600 0.071 0.000 1.033 41 S CA 2.924 61.201 58.200 0.128 0.000 1.011 41 S CB 0.097 63.377 63.200 0.133 0.000 0.852 41 S HN 0.391 8.710 8.310 0.214 0.119 0.457 42 N N -0.106 118.630 118.700 0.060 0.000 2.120 42 N HA -0.169 4.591 4.740 0.033 0.000 0.188 42 N C -0.086 175.443 175.510 0.032 0.000 1.024 42 N CA 1.887 54.960 53.050 0.038 0.000 0.852 42 N CB 0.666 39.173 38.487 0.033 0.000 1.003 42 N HN -0.548 7.765 8.380 0.070 0.109 0.424 43 L N 0.000 121.243 121.223 0.033 0.000 0.000 43 L HA 0.000 4.351 4.340 0.019 0.000 0.000 43 L CA 0.000 54.854 54.840 0.023 0.000 0.000 43 L CB 0.000 42.070 42.059 0.019 0.000 0.000 43 L HN 0.000 8.170 8.230 0.042 0.085 0.000