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 2ket_1_A DATA FIRST_RESID 1 DATA SEQUENCE GRFKRFRKKF KKLFKKLSPV IPLLHL 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 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.860 3.960 -0.167 0.000 0.244 1 G C 0.000 174.767 174.900 -0.222 0.000 0.946 1 G CA 0.000 45.000 45.100 -0.167 0.000 0.502 2 R N -0.757 119.491 120.500 -0.421 0.000 2.727 2 R HA 0.103 4.341 4.340 -0.171 0.000 0.105 2 R C 1.542 177.669 176.300 -0.289 0.000 1.231 2 R CA -0.288 55.589 56.100 -0.372 0.000 1.026 2 R CB -0.273 29.737 30.300 -0.483 0.000 0.891 2 R HN 0.219 8.125 8.270 -0.607 0.000 0.392 3 F N -1.208 118.793 119.950 0.085 0.000 2.250 3 F HA -0.082 4.523 4.527 0.129 0.000 0.301 3 F C 1.625 177.573 175.800 0.247 0.000 1.077 3 F CA 1.911 59.998 58.000 0.144 0.000 1.348 3 F CB -1.376 37.663 39.000 0.066 0.000 1.040 3 F HN -0.048 7.635 8.300 -1.029 0.000 0.509 4 K N 0.310 120.778 120.400 0.112 0.000 2.001 4 K HA -0.244 4.305 4.320 0.382 0.000 0.208 4 K C 2.344 179.031 176.600 0.145 0.000 1.048 4 K CA 3.000 59.419 56.287 0.220 0.000 0.932 4 K CB -1.009 31.525 32.500 0.056 0.000 0.715 4 K HN 0.058 7.828 8.250 -0.751 0.029 0.437 5 R N -0.519 120.014 120.500 0.054 0.000 2.096 5 R HA -0.211 4.157 4.340 0.048 0.000 0.235 5 R C 2.283 178.662 176.300 0.132 0.000 1.127 5 R CA 2.213 58.352 56.100 0.066 0.000 0.968 5 R CB -1.018 29.295 30.300 0.021 0.000 0.861 5 R HN -0.147 8.091 8.270 -0.053 0.000 0.440 6 F N 0.315 120.299 119.950 0.058 0.000 2.161 6 F HA -0.346 4.225 4.527 0.073 0.000 0.300 6 F C 1.238 177.150 175.800 0.188 0.000 1.089 6 F CA 3.320 61.385 58.000 0.109 0.000 1.282 6 F CB 0.051 39.130 39.000 0.132 0.000 1.010 6 F HN 0.099 8.582 8.300 0.322 0.010 0.485 7 R N -0.542 120.022 120.500 0.106 0.000 2.081 7 R HA -0.406 3.888 4.340 -0.076 0.000 0.235 7 R C 2.155 178.456 176.300 0.001 0.000 1.131 7 R CA 3.526 59.642 56.100 0.027 0.000 0.960 7 R CB -0.406 30.005 30.300 0.185 0.000 0.856 7 R HN -0.412 7.961 8.270 0.354 0.110 0.436 8 K N -1.606 118.812 120.400 0.029 0.000 2.103 8 K HA -0.303 4.048 4.320 0.051 0.000 0.207 8 K C 2.512 179.119 176.600 0.011 0.000 1.048 8 K CA 2.502 58.809 56.287 0.033 0.000 0.930 8 K CB -0.672 31.847 32.500 0.031 0.000 0.716 8 K HN -0.659 7.626 8.250 0.059 0.000 0.444 9 K N -0.570 119.798 120.400 -0.054 0.000 2.025 9 K HA -0.277 4.011 4.320 -0.052 0.000 0.207 9 K C 2.510 179.056 176.600 -0.091 0.000 1.049 9 K CA 3.250 59.481 56.287 -0.094 0.000 0.933 9 K CB -0.055 32.355 32.500 -0.150 0.000 0.714 9 K HN -0.756 7.351 8.250 -0.072 0.100 0.438 10 F N -0.572 119.200 119.950 -0.297 0.000 2.171 10 F HA -0.307 4.082 4.527 -0.229 0.000 0.300 10 F C 1.926 177.782 175.800 0.093 0.000 1.090 10 F CA 2.081 59.966 58.000 -0.192 0.000 1.293 10 F CB -0.071 38.762 39.000 -0.278 0.000 1.013 10 F HN -0.238 7.914 8.300 -0.246 0.000 0.486 11 K N -1.059 119.577 120.400 0.392 0.000 2.103 11 K HA -0.400 4.307 4.320 0.646 0.000 0.207 11 K C 1.493 178.269 176.600 0.293 0.000 1.048 11 K CA 3.105 59.634 56.287 0.403 0.000 0.930 11 K CB -0.428 32.185 32.500 0.188 0.000 0.716 11 K HN 0.081 8.381 8.250 0.235 0.091 0.444 12 K N -1.425 119.068 120.400 0.155 0.000 2.103 12 K HA -0.260 4.115 4.320 0.091 0.000 0.207 12 K C 2.023 178.663 176.600 0.066 0.000 1.048 12 K CA 2.997 59.335 56.287 0.085 0.000 0.930 12 K CB -0.691 31.823 32.500 0.024 0.000 0.716 12 K HN -0.609 7.600 8.250 0.120 0.113 0.444 13 L N -1.866 119.374 121.223 0.029 0.000 2.056 13 L HA -0.300 4.000 4.340 -0.067 0.000 0.207 13 L C 2.462 179.296 176.870 -0.062 0.000 1.078 13 L CA 2.297 57.091 54.840 -0.076 0.000 0.749 13 L CB -0.394 41.548 42.059 -0.194 0.000 0.901 13 L HN -0.693 7.455 8.230 0.052 0.113 0.433 14 F N -1.416 118.597 119.950 0.105 0.000 2.161 14 F HA -0.461 4.092 4.527 0.044 0.000 0.300 14 F C 2.155 177.977 175.800 0.037 0.000 1.089 14 F CA 3.824 61.856 58.000 0.055 0.000 1.282 14 F CB -0.770 38.253 39.000 0.038 0.000 1.010 14 F HN -0.583 7.730 8.300 0.140 0.071 0.485 15 K N -1.103 119.444 120.400 0.245 0.000 2.063 15 K HA -0.288 4.147 4.320 0.193 0.000 0.208 15 K C 2.793 179.455 176.600 0.102 0.000 1.048 15 K CA 2.806 59.194 56.287 0.168 0.000 0.928 15 K CB -0.450 32.136 32.500 0.142 0.000 0.713 15 K HN -0.078 8.320 8.250 0.263 0.009 0.442 16 K N -2.520 117.921 120.400 0.069 0.000 2.211 16 K HA -0.313 4.027 4.320 0.033 0.000 0.204 16 K C 1.418 178.038 176.600 0.033 0.000 1.047 16 K CA 2.563 58.870 56.287 0.034 0.000 0.935 16 K CB -0.254 32.249 32.500 0.006 0.000 0.728 16 K HN -0.817 7.395 8.250 0.068 0.078 0.452 17 L N -2.243 119.007 121.223 0.045 0.000 2.046 17 L HA -0.170 4.183 4.340 0.022 0.000 0.208 17 L C 0.323 177.215 176.870 0.037 0.000 1.077 17 L CA 1.316 56.180 54.840 0.040 0.000 0.747 17 L CB 0.642 42.744 42.059 0.071 0.000 0.896 17 L HN -0.672 7.453 8.230 0.062 0.142 0.432 18 S N -0.907 114.821 115.700 0.046 0.000 2.565 18 S HA 0.174 4.656 4.470 0.019 0.000 0.276 18 S C -1.485 173.137 174.600 0.036 0.000 1.326 18 S CA -2.261 55.959 58.200 0.034 0.000 1.045 18 S CB -0.091 63.135 63.200 0.043 0.000 0.918 18 S HN -0.538 7.725 8.310 0.066 0.087 0.505 19 P HA 0.056 4.489 4.420 0.023 0.000 0.232 19 P C -1.353 175.965 177.300 0.030 0.000 1.738 19 P CA -0.702 62.413 63.100 0.025 0.000 0.948 19 P CB -2.106 29.605 31.700 0.019 0.000 1.943 20 V N -3.555 116.383 119.914 0.039 0.000 5.359 20 V HA -0.470 3.680 4.120 0.050 0.000 0.278 20 V C -0.822 175.297 176.094 0.041 0.000 0.622 20 V CA 1.239 63.564 62.300 0.041 0.000 0.649 20 V CB -1.292 30.548 31.823 0.029 0.000 0.408 20 V HN 0.114 8.248 8.190 0.043 0.081 0.918 21 I N 0.703 121.303 120.570 0.051 0.000 2.437 21 I HA 0.373 4.566 4.170 0.038 0.000 0.279 21 I C -1.626 174.535 176.117 0.073 0.000 1.028 21 I CA -4.174 57.154 61.300 0.048 0.000 1.142 21 I CB 2.733 40.755 38.000 0.037 0.000 1.266 21 I HN -0.488 7.755 8.210 0.059 0.002 0.461 22 P HA 0.024 4.506 4.420 0.103 0.000 0.234 22 P C 0.811 178.154 177.300 0.071 0.000 1.167 22 P CA 1.118 64.259 63.100 0.069 0.000 0.763 22 P CB 0.312 32.029 31.700 0.028 0.000 0.835 23 L N -2.124 119.133 121.223 0.056 0.000 2.049 23 L HA -0.184 4.179 4.340 0.038 0.000 0.203 23 L C 0.963 177.866 176.870 0.056 0.000 1.074 23 L CA 2.471 57.338 54.840 0.045 0.000 0.749 23 L CB -0.187 41.890 42.059 0.030 0.000 0.907 23 L HN -0.412 7.770 8.230 0.049 0.077 0.439 24 L N -2.598 118.656 121.223 0.053 0.000 2.187 24 L HA -0.302 4.051 4.340 0.022 0.000 0.213 24 L C 1.352 178.255 176.870 0.055 0.000 1.100 24 L CA 1.843 56.704 54.840 0.035 0.000 0.765 24 L CB -0.065 42.003 42.059 0.014 0.000 0.904 24 L HN -0.452 7.808 8.230 0.050 0.000 0.437 25 H N -2.334 116.736 119.070 0.001 0.000 2.448 25 H HA -0.003 4.548 4.556 -0.010 0.000 0.292 25 H C 0.260 175.583 175.328 -0.010 0.000 1.035 25 H CA 1.442 57.486 56.048 -0.005 0.000 1.349 25 H CB 1.072 30.834 29.762 0.000 0.000 1.425 25 H HN -0.653 7.709 8.280 0.183 0.028 0.539 26 L N 0.000 121.314 121.223 0.151 0.000 2.949 26 L HA 0.000 4.374 4.340 0.056 0.000 0.249 26 L CA 0.000 54.880 54.840 0.067 0.000 0.813 26 L CB 0.000 42.076 42.059 0.029 0.000 0.961 26 L HN 0.000 8.224 8.230 0.137 0.089 0.502