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 2g9p_1_A DATA FIRST_RESID 1 DATA SEQUENCE GLFGKLIKKF GRKAISYAVK KARGKH 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 4.017 3.960 0.095 0.000 0.244 1 G C 0.000 174.939 174.900 0.064 0.000 0.946 1 G CA 0.000 45.139 45.100 0.065 0.000 0.502 2 L N 0.854 122.120 121.223 0.071 0.000 2.141 2 L HA 0.039 4.384 4.340 0.007 0.000 0.209 2 L C 0.630 177.537 176.870 0.062 0.000 1.094 2 L CA 1.243 56.110 54.840 0.046 0.000 0.763 2 L CB 0.144 42.230 42.059 0.045 0.000 0.908 2 L HN 0.090 8.365 8.230 0.075 0.000 0.437 3 F N -1.387 118.549 119.950 -0.024 0.000 2.161 3 F HA -0.287 4.232 4.527 -0.012 0.000 0.300 3 F C 1.467 177.238 175.800 -0.049 0.000 1.089 3 F CA 2.832 60.821 58.000 -0.019 0.000 1.282 3 F CB -0.617 38.386 39.000 0.006 0.000 1.010 3 F HN 0.119 8.574 8.300 0.277 0.011 0.485 4 G N -2.930 105.839 108.800 -0.052 0.000 2.422 4 G HA2 -0.390 3.430 3.960 -0.233 0.000 0.218 4 G HA3 -0.390 3.540 3.960 -0.049 0.000 0.218 4 G C 0.863 175.625 174.900 -0.230 0.000 1.146 4 G CA 2.108 47.116 45.100 -0.154 0.000 0.769 4 G HN -0.278 7.974 8.290 0.111 0.104 0.547 5 K N 2.414 122.702 120.400 -0.186 0.000 2.007 5 K HA -0.217 3.992 4.320 -0.186 0.000 0.206 5 K C 2.351 178.731 176.600 -0.367 0.000 1.047 5 K CA 2.741 58.902 56.287 -0.210 0.000 0.937 5 K CB -0.217 32.203 32.500 -0.134 0.000 0.718 5 K HN -0.802 7.274 8.250 -0.119 0.104 0.438 6 L N -0.272 120.700 121.223 -0.418 0.000 2.021 6 L HA -0.469 3.406 4.340 -0.776 0.000 0.215 6 L C 2.378 178.482 176.870 -1.275 0.000 1.074 6 L CA 3.262 57.642 54.840 -0.766 0.000 0.760 6 L CB -0.464 41.352 42.059 -0.405 0.000 0.889 6 L HN 0.151 8.215 8.230 -0.275 0.000 0.433 7 I N -2.201 117.896 120.570 -0.789 0.000 2.202 7 I HA -0.504 3.445 4.170 -0.368 0.000 0.242 7 I C 2.091 177.978 176.117 -0.384 0.000 1.091 7 I CA 2.947 63.915 61.300 -0.552 0.000 1.368 7 I CB -1.068 36.581 38.000 -0.585 0.000 1.058 7 I HN 0.112 7.918 8.210 -0.673 -0.000 0.410 8 K N 0.410 120.607 120.400 -0.339 0.000 2.059 8 K HA -0.413 3.817 4.320 -0.149 0.000 0.212 8 K C 2.561 179.032 176.600 -0.214 0.000 1.050 8 K CA 2.999 59.156 56.287 -0.216 0.000 0.927 8 K CB -0.340 32.053 32.500 -0.177 0.000 0.714 8 K HN 0.039 7.970 8.250 -0.351 0.108 0.447 9 K N -2.874 117.308 120.400 -0.363 0.000 2.097 9 K HA -0.249 3.981 4.320 -0.149 0.000 0.205 9 K C 2.204 178.758 176.600 -0.076 0.000 1.050 9 K CA 2.389 58.516 56.287 -0.267 0.000 0.938 9 K CB -0.192 32.093 32.500 -0.359 0.000 0.718 9 K HN -0.312 7.518 8.250 -0.526 0.104 0.442 10 F N -2.722 117.186 119.950 -0.070 0.000 2.259 10 F HA -0.072 4.425 4.527 -0.051 0.000 0.298 10 F C 1.488 177.259 175.800 -0.047 0.000 1.088 10 F CA -0.243 57.721 58.000 -0.059 0.000 1.358 10 F CB -0.026 38.930 39.000 -0.072 0.000 1.040 10 F HN -0.412 7.415 8.300 -0.640 0.089 0.505 11 G N -2.649 106.208 108.800 0.095 0.000 2.212 11 G HA2 -0.456 3.507 3.960 0.006 0.000 0.255 11 G HA3 -0.456 3.533 3.960 0.048 0.000 0.255 11 G C -0.705 174.233 174.900 0.064 0.000 1.062 11 G CA -0.071 45.057 45.100 0.048 0.000 0.815 11 G HN -0.005 8.156 8.290 0.006 0.133 0.497 12 R N -4.563 115.985 120.500 0.079 0.000 3.758 12 R HA -0.597 3.793 4.340 0.082 0.000 0.299 12 R C 0.582 176.938 176.300 0.093 0.000 1.182 12 R CA 1.342 57.489 56.100 0.077 0.000 0.809 12 R CB -2.041 28.284 30.300 0.042 0.000 1.249 12 R HN -0.357 7.960 8.270 0.077 0.000 0.497 13 K N -2.019 118.448 120.400 0.112 0.000 2.217 13 K HA -0.205 4.158 4.320 0.072 0.000 0.202 13 K C 1.443 178.075 176.600 0.053 0.000 1.051 13 K CA 2.610 58.938 56.287 0.069 0.000 0.952 13 K CB -0.274 32.247 32.500 0.035 0.000 0.736 13 K HN 0.119 8.340 8.250 0.167 0.130 0.453 14 A N 0.650 123.494 122.820 0.040 0.000 1.902 14 A HA -0.153 4.132 4.320 -0.059 0.000 0.217 14 A C 2.283 179.946 177.584 0.132 0.000 1.181 14 A CA 3.028 55.082 52.037 0.028 0.000 0.623 14 A CB -0.923 18.107 19.000 0.051 0.000 0.818 14 A HN 0.218 8.424 8.150 0.112 0.011 0.443 15 I N -1.940 118.707 120.570 0.129 0.000 2.252 15 I HA -0.468 3.783 4.170 0.135 0.000 0.245 15 I C 2.026 178.205 176.117 0.102 0.000 1.102 15 I CA 3.180 64.552 61.300 0.121 0.000 1.385 15 I CB -0.156 37.908 38.000 0.107 0.000 1.064 15 I HN -0.198 8.002 8.210 0.123 0.083 0.414 16 S N 0.338 116.097 115.700 0.098 0.000 2.370 16 S HA -0.404 4.099 4.470 0.055 0.000 0.226 16 S C 2.055 176.711 174.600 0.093 0.000 1.033 16 S CA 3.489 61.737 58.200 0.081 0.000 1.011 16 S CB -0.126 63.119 63.200 0.076 0.000 0.852 16 S HN -0.246 8.054 8.310 0.097 0.068 0.457 17 Y N 2.226 122.524 120.300 -0.004 0.000 2.314 17 Y HA -0.318 4.225 4.550 -0.012 0.000 0.293 17 Y C 0.972 176.868 175.900 -0.006 0.000 1.129 17 Y CA 3.106 61.199 58.100 -0.013 0.000 1.201 17 Y CB 0.123 38.563 38.460 -0.032 0.000 0.999 17 Y HN 0.030 8.355 8.280 0.246 0.102 0.541 18 A N -0.091 122.808 122.820 0.133 0.000 1.898 18 A HA -0.329 4.022 4.320 0.052 0.000 0.216 18 A C 2.008 179.575 177.584 -0.028 0.000 1.181 18 A CA 3.204 55.276 52.037 0.060 0.000 0.620 18 A CB -0.915 18.151 19.000 0.109 0.000 0.819 18 A HN -0.077 8.100 8.150 0.195 0.090 0.442 19 V N -1.388 118.520 119.914 -0.010 0.000 2.379 19 V HA -0.578 3.530 4.120 -0.021 0.000 0.245 19 V C 1.789 177.841 176.094 -0.070 0.000 1.044 19 V CA 3.858 66.142 62.300 -0.026 0.000 1.036 19 V CB -0.027 31.796 31.823 -0.000 0.000 0.664 19 V HN 0.165 8.369 8.190 0.025 0.000 0.453 20 K N -0.977 119.363 120.400 -0.099 0.000 2.057 20 K HA -0.301 3.964 4.320 -0.093 0.000 0.207 20 K C 2.641 179.123 176.600 -0.198 0.000 1.049 20 K CA 2.636 58.841 56.287 -0.136 0.000 0.931 20 K CB -0.589 31.828 32.500 -0.139 0.000 0.714 20 K HN -0.084 8.011 8.250 -0.079 0.108 0.440 21 K N -0.238 119.985 120.400 -0.296 0.000 2.057 21 K HA -0.228 4.077 4.320 -0.299 -0.165 0.207 21 K C 1.943 178.441 176.600 -0.171 0.000 1.049 21 K CA 2.938 59.049 56.287 -0.293 0.000 0.931 21 K CB 0.100 32.370 32.500 -0.383 0.000 0.714 21 K HN 0.110 8.038 8.250 -0.351 0.112 0.440 22 A N -3.697 119.049 122.820 -0.124 0.000 2.251 22 A HA 0.086 4.356 4.320 -0.084 0.000 0.209 22 A C 0.120 177.658 177.584 -0.077 0.000 1.187 22 A CA 1.057 53.045 52.037 -0.083 0.000 0.823 22 A CB -0.337 18.633 19.000 -0.050 0.000 0.846 22 A HN -0.244 7.729 8.150 -0.120 0.104 0.486 23 R N -2.732 117.714 120.500 -0.091 0.000 2.642 23 R HA 0.172 4.470 4.340 -0.071 0.000 0.435 23 R C -1.039 175.204 176.300 -0.095 0.000 1.046 23 R CA -0.886 55.168 56.100 -0.078 0.000 1.103 23 R CB 0.888 31.153 30.300 -0.057 0.000 1.425 23 R HN -0.690 7.319 8.270 -0.109 0.196 0.586 24 G N -1.208 107.515 108.800 -0.128 0.000 3.247 24 G HA2 0.047 3.920 3.960 -0.145 0.000 0.243 24 G HA3 0.047 3.938 3.960 -0.115 0.000 0.243 24 G C -0.964 173.827 174.900 -0.183 0.000 3.838 24 G CA 0.290 45.305 45.100 -0.142 0.000 0.438 24 G HN -0.439 7.674 8.290 -0.140 0.093 0.304 25 K N 0.533 120.775 120.400 -0.264 0.000 2.025 25 K HA -0.135 4.136 4.320 -0.185 -0.062 0.207 25 K C -0.055 176.435 176.600 -0.183 0.000 1.049 25 K CA 1.477 57.595 56.287 -0.282 0.000 0.933 25 K CB 0.442 32.702 32.500 -0.401 0.000 0.714 25 K HN 0.320 8.387 8.250 -0.306 0.000 0.438 26 H N 0.000 119.047 119.070 -0.039 0.000 2.539 26 H HA 0.000 4.538 4.556 -0.030 0.000 0.296 26 H CA 0.000 56.032 56.048 -0.027 0.000 1.023 26 H CB 0.000 29.751 29.762 -0.018 0.000 1.292 26 H HN 0.000 7.953 8.280 -0.545 0.000 0.496