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 2cny_1_B DATA FIRST_RESID 1 DATA SEQUENCE GSFLPNSEQQ KSVDAVFSSP 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 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 1 G C 0.000 174.867 174.900 -0.056 0.000 0.946 1 G CA 0.000 45.061 45.100 -0.066 0.000 0.502 2 S N -0.855 114.781 115.700 -0.105 0.000 2.537 2 S HA 0.763 5.233 4.470 0.001 0.000 0.270 2 S C -1.162 173.357 174.600 -0.135 0.000 1.142 2 S CA -0.907 57.270 58.200 -0.039 0.000 0.870 2 S CB 1.520 64.736 63.200 0.026 0.000 1.112 2 S HN 0.645 8.955 8.310 -0.000 0.000 0.466 3 F N 0.821 120.771 119.950 0.001 0.000 2.382 3 F HA 0.524 5.052 4.527 0.000 0.000 0.331 3 F C 0.126 175.927 175.800 0.001 0.000 1.121 3 F CA -0.710 57.291 58.000 0.001 0.000 1.183 3 F CB 0.655 39.655 39.000 0.001 0.000 1.207 3 F HN 0.405 8.705 8.300 -0.000 0.000 0.555 4 L N 5.000 126.323 121.223 0.166 0.000 2.313 4 L HA 0.339 4.680 4.340 0.001 0.000 0.273 4 L C -1.777 175.153 176.870 0.099 0.000 1.028 4 L CA -1.255 53.643 54.840 0.097 0.000 0.871 4 L CB 1.026 43.114 42.059 0.048 0.000 1.242 4 L HN 0.372 8.602 8.230 -0.000 0.000 0.434 5 P HA -0.093 4.327 4.420 -0.000 0.000 0.218 5 P C 0.804 178.129 177.300 0.041 0.000 1.148 5 P CA 1.072 64.207 63.100 0.058 0.000 0.822 5 P CB 0.216 31.939 31.700 0.039 0.000 0.784 6 N N -0.870 117.852 118.700 0.036 0.000 2.512 6 N HA -0.062 4.679 4.740 0.001 0.000 0.183 6 N C 1.392 176.918 175.510 0.027 0.000 1.073 6 N CA 1.171 54.237 53.050 0.026 0.000 0.911 6 N CB -0.428 38.071 38.487 0.021 0.000 0.964 6 N HN 0.275 8.655 8.380 -0.000 0.000 0.447 7 S N -0.667 115.054 115.700 0.036 0.000 2.575 7 S HA 0.049 4.520 4.470 0.001 0.000 0.215 7 S C 0.587 175.210 174.600 0.038 0.000 0.966 7 S CA -0.417 57.804 58.200 0.034 0.000 0.911 7 S CB 0.270 63.492 63.200 0.036 0.000 0.780 7 S HN 0.210 8.520 8.310 -0.000 0.000 0.514 8 E N 1.454 121.678 120.200 0.041 0.000 2.384 8 E HA 0.155 4.506 4.350 0.001 0.000 0.266 8 E C -0.587 176.028 176.600 0.025 0.000 1.012 8 E CA 0.136 56.559 56.400 0.038 0.000 0.901 8 E CB 0.386 30.105 29.700 0.031 0.000 0.967 8 E HN 0.516 8.876 8.360 -0.000 0.000 0.435 9 Q N 2.950 122.765 119.800 0.024 0.000 2.389 9 Q HA 0.239 4.579 4.340 0.001 0.000 0.277 9 Q C -1.226 174.783 176.000 0.015 0.000 1.082 9 Q CA -0.762 55.051 55.803 0.017 0.000 0.810 9 Q CB 2.389 31.137 28.738 0.017 0.000 1.374 9 Q HN 0.502 8.772 8.270 -0.000 0.000 0.422 10 Q N 1.699 121.506 119.800 0.011 0.000 2.282 10 Q HA 0.501 4.841 4.340 0.001 0.000 0.260 10 Q C -1.545 174.461 176.000 0.010 0.000 0.964 10 Q CA -0.465 55.344 55.803 0.010 0.000 0.880 10 Q CB 1.491 30.233 28.738 0.007 0.000 1.286 10 Q HN 0.400 8.670 8.270 -0.000 0.000 0.445 11 K N 1.144 121.550 120.400 0.011 0.000 2.422 11 K HA 0.541 4.862 4.320 0.001 0.000 0.251 11 K C -1.754 174.852 176.600 0.010 0.000 0.933 11 K CA -0.401 55.892 56.287 0.010 0.000 0.798 11 K CB 2.367 34.874 32.500 0.010 0.000 1.238 11 K HN 0.474 8.724 8.250 -0.000 0.000 0.428 12 S N 2.100 117.805 115.700 0.010 0.000 2.549 12 S HA 0.820 5.290 4.470 0.001 0.000 0.280 12 S C -1.576 173.030 174.600 0.010 0.000 1.109 12 S CA -0.427 57.779 58.200 0.011 0.000 0.905 12 S CB 1.184 64.390 63.200 0.011 0.000 1.081 12 S HN 0.546 8.856 8.310 -0.000 0.000 0.477 13 V N 0.570 120.491 119.914 0.012 0.000 3.188 13 V HA 0.709 4.829 4.120 0.001 0.000 0.305 13 V C -1.780 174.324 176.094 0.016 0.000 1.232 13 V CA -1.055 61.251 62.300 0.010 0.000 1.043 13 V CB 2.059 33.885 31.823 0.005 0.000 1.068 13 V HN 0.712 8.902 8.190 -0.000 0.000 0.439 14 D N 2.076 122.484 120.400 0.014 0.000 2.233 14 D HA 0.700 5.341 4.640 0.001 0.000 0.240 14 D C 0.026 176.335 176.300 0.016 0.000 1.074 14 D CA 0.223 54.237 54.000 0.023 0.000 0.838 14 D CB 1.875 42.688 40.800 0.021 0.000 1.124 14 D HN 1.134 9.504 8.370 -0.000 0.000 0.475 15 A N 2.385 125.229 122.820 0.040 0.000 2.260 15 A HA 0.482 4.802 4.320 0.001 0.000 0.308 15 A C -0.220 177.390 177.584 0.043 0.000 1.254 15 A CA -0.579 51.462 52.037 0.008 0.000 0.874 15 A CB 0.533 19.569 19.000 0.061 0.000 1.153 15 A HN 0.357 8.507 8.150 -0.000 0.000 0.527 16 V N 3.630 123.504 119.914 -0.067 0.000 2.347 16 V HA 0.357 4.477 4.120 0.001 0.000 0.280 16 V C -0.925 175.109 176.094 -0.101 0.000 1.021 16 V CA -0.212 62.089 62.300 0.000 0.000 0.847 16 V CB 0.472 32.289 31.823 -0.011 0.000 0.990 16 V HN 0.687 8.877 8.190 -0.000 0.000 0.444 17 F N 3.394 123.344 119.950 0.001 0.000 2.405 17 F HA 0.552 5.079 4.527 0.000 0.000 0.355 17 F C 0.887 176.688 175.800 0.001 0.000 1.121 17 F CA -0.243 57.758 58.000 0.001 0.000 1.112 17 F CB 1.736 40.736 39.000 0.001 0.000 1.126 17 F HN 0.538 8.838 8.300 -0.000 0.000 0.481 18 S N 1.178 116.952 115.700 0.124 0.000 2.638 18 S HA 0.615 5.086 4.470 0.001 0.000 0.298 18 S C -0.272 174.376 174.600 0.080 0.000 1.111 18 S CA -0.958 57.290 58.200 0.079 0.000 1.027 18 S CB 1.366 64.586 63.200 0.033 0.000 1.064 18 S HN 0.415 8.725 8.310 -0.000 0.000 0.525 19 S N 2.245 117.978 115.700 0.056 0.000 2.549 19 S HA 0.736 5.206 4.470 0.001 0.000 0.283 19 S C -0.808 173.813 174.600 0.035 0.000 1.320 19 S CA 0.196 58.422 58.200 0.045 0.000 1.058 19 S CB -0.006 63.213 63.200 0.031 0.000 0.882 19 S HN 1.220 9.530 8.310 -0.000 0.000 0.498 20 P HA 0.000 4.420 4.420 -0.000 0.000 0.000 20 P CA 0.000 63.100 63.100 -0.000 0.000 0.000 20 P CB 0.000 31.700 31.700 -0.000 0.000 0.000