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 2bbl_1_A DATA FIRST_RESID 1 DATA SEQUENCE GAYTGLPNKK PNVPTIRTAK VQ 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 3.910 3.960 -0.083 0.000 0.244 1 G C 0.000 174.825 174.900 -0.126 0.000 0.946 1 G CA 0.000 45.053 45.100 -0.078 0.000 0.502 2 A N 0.232 122.922 122.820 -0.217 0.000 2.310 2 A HA 0.143 4.383 4.320 -0.443 -0.186 0.260 2 A C 0.951 178.329 177.584 -0.344 0.000 1.112 2 A CA -0.534 51.228 52.037 -0.458 0.000 0.804 2 A CB 0.625 19.223 19.000 -0.669 0.000 1.081 2 A HN -0.330 7.702 8.150 -0.195 0.000 0.499 3 Y N -4.567 115.733 120.300 -0.000 0.000 2.333 3 Y HA -0.300 4.250 4.550 -0.000 0.000 0.290 3 Y C 1.203 177.103 175.900 -0.000 0.000 1.144 3 Y CA 2.493 60.593 58.100 -0.000 0.000 1.228 3 Y CB -0.451 38.009 38.460 -0.000 0.000 0.985 3 Y HN 0.504 7.774 8.280 -1.682 0.000 0.542 4 T N -3.106 111.500 114.554 0.086 0.000 3.114 4 T HA -0.009 4.400 4.350 0.098 0.000 0.240 4 T C 0.678 175.368 174.700 -0.017 0.000 0.983 4 T CA 0.786 62.939 62.100 0.088 0.000 1.151 4 T CB 1.278 70.254 68.868 0.181 0.000 0.974 4 T HN -0.566 7.523 8.240 -0.223 0.017 0.442 5 G N -0.167 108.575 108.800 -0.097 0.000 2.296 5 G HA2 -0.224 3.663 3.960 -0.121 0.000 0.188 5 G HA3 -0.224 3.705 3.960 -0.052 0.000 0.188 5 G C 0.074 174.933 174.900 -0.068 0.000 1.000 5 G CA 0.297 45.344 45.100 -0.088 0.000 0.672 5 G HN -0.121 8.061 8.290 -0.180 0.000 0.483 6 L N 1.718 122.916 121.223 -0.043 0.000 1.971 6 L HA -0.045 4.289 4.340 -0.011 0.000 0.215 6 L C 0.067 176.916 176.870 -0.035 0.000 1.072 6 L CA 4.807 59.637 54.840 -0.017 0.000 0.758 6 L CB -1.613 40.459 42.059 0.022 0.000 0.889 6 L HN -0.044 8.120 8.230 -0.024 0.051 0.433 7 P HA -0.043 4.356 4.420 -0.035 0.000 0.217 7 P C -1.106 176.143 177.300 -0.086 0.000 1.154 7 P CA 0.253 63.315 63.100 -0.064 0.000 0.841 7 P CB 0.243 31.902 31.700 -0.069 0.000 0.788 8 N N -1.211 117.408 118.700 -0.136 0.000 2.394 8 N HA -0.255 4.399 4.740 -0.143 0.000 0.288 8 N C -1.018 174.430 175.510 -0.103 0.000 1.501 8 N CA 0.592 53.572 53.050 -0.117 0.000 0.707 8 N CB -0.166 38.279 38.487 -0.071 0.000 0.936 8 N HN 0.009 8.272 8.380 -0.195 0.000 0.475 9 K N 3.744 124.070 120.400 -0.124 0.000 2.678 9 K HA 0.079 4.361 4.320 -0.063 0.000 0.240 9 K C -0.719 175.840 176.600 -0.068 0.000 1.508 9 K CA 0.528 56.763 56.287 -0.087 0.000 0.824 9 K CB 1.845 34.291 32.500 -0.090 0.000 1.893 9 K HN 0.255 8.493 8.250 -0.161 -0.085 0.366 10 K N -4.177 116.179 120.400 -0.074 0.000 3.040 10 K HA 0.197 4.488 4.320 -0.049 0.000 0.238 10 K C -2.798 173.779 176.600 -0.039 0.000 2.517 10 K CA 0.460 56.719 56.287 -0.048 0.000 1.524 10 K CB 0.268 32.751 32.500 -0.029 0.000 2.779 10 K HN 0.036 8.227 8.250 -0.099 0.000 0.490 11 P HA 0.061 4.487 4.420 0.009 0.000 0.276 11 P C -2.102 175.211 177.300 0.023 0.000 1.252 11 P CA -0.431 62.673 63.100 0.007 0.000 0.802 11 P CB 0.288 32.001 31.700 0.022 0.000 1.035 12 N N -2.142 116.604 118.700 0.077 0.000 3.153 12 N HA -0.024 4.906 4.740 0.316 0.000 0.208 12 N C -0.472 175.128 175.510 0.149 0.000 1.462 12 N CA -0.001 53.158 53.050 0.182 0.000 0.754 12 N CB 0.415 38.986 38.487 0.141 0.000 1.558 12 N HN -0.212 8.206 8.380 0.063 0.000 0.605 13 V N -0.034 119.959 119.914 0.131 0.000 2.261 13 V HA -0.170 3.981 4.120 0.053 0.000 0.246 13 V C -0.722 175.401 176.094 0.047 0.000 1.047 13 V CA 2.110 64.450 62.300 0.067 0.000 1.015 13 V CB -1.078 30.772 31.823 0.044 0.000 0.642 13 V HN 0.276 8.559 8.190 0.154 0.000 0.446 14 P HA 0.188 4.591 4.420 -0.027 0.000 0.276 14 P C -0.966 176.349 177.300 0.025 0.000 1.252 14 P CA -0.612 62.469 63.100 -0.032 0.000 0.802 14 P CB 1.054 32.651 31.700 -0.172 0.000 1.035 15 T N -2.233 112.323 114.554 0.003 0.000 3.035 15 T HA -0.086 4.300 4.350 0.060 0.000 0.259 15 T C -0.291 174.438 174.700 0.047 0.000 1.078 15 T CA 1.040 63.160 62.100 0.034 0.000 1.132 15 T CB 0.524 69.401 68.868 0.015 0.000 0.900 15 T HN 0.024 8.251 8.240 -0.023 0.000 0.480 16 I N -2.441 118.123 120.570 -0.010 0.000 2.753 16 I HA 0.179 4.397 4.170 0.079 0.000 0.291 16 I C -0.602 175.437 176.117 -0.130 0.000 1.425 16 I CA -1.146 60.150 61.300 -0.007 0.000 1.039 16 I CB 2.424 40.432 38.000 0.013 0.000 1.349 16 I HN -0.845 7.329 8.210 -0.060 0.000 0.430 17 R N 7.537 127.941 120.500 -0.160 0.000 2.237 17 R HA -0.197 3.884 4.340 -0.432 0.000 0.219 17 R C 0.830 177.063 176.300 -0.112 0.000 1.080 17 R CA 3.056 59.006 56.100 -0.250 0.000 0.995 17 R CB -0.254 29.959 30.300 -0.145 0.000 0.875 17 R HN 0.470 8.738 8.270 -0.003 0.000 0.462 18 T N 0.927 115.449 114.554 -0.053 0.000 2.929 18 T HA -0.251 4.084 4.350 -0.026 0.000 0.271 18 T C 1.166 175.840 174.700 -0.042 0.000 1.085 18 T CA 4.309 66.390 62.100 -0.032 0.000 1.125 18 T CB -0.578 68.284 68.868 -0.010 0.000 0.874 18 T HN -0.012 8.172 8.240 -0.031 0.037 0.494 19 A N 1.435 124.220 122.820 -0.060 0.000 1.898 19 A HA -0.128 4.169 4.320 -0.038 0.000 0.216 19 A C 1.351 178.899 177.584 -0.060 0.000 1.181 19 A CA 2.843 54.847 52.037 -0.055 0.000 0.620 19 A CB -0.614 18.350 19.000 -0.060 0.000 0.819 19 A HN -0.214 7.742 8.150 -0.075 0.149 0.442 20 K N -1.740 118.609 120.400 -0.086 0.000 2.097 20 K HA -0.241 4.039 4.320 -0.067 0.000 0.206 20 K C 1.634 178.202 176.600 -0.052 0.000 1.049 20 K CA 2.147 58.387 56.287 -0.078 0.000 0.933 20 K CB 0.187 32.620 32.500 -0.112 0.000 0.717 20 K HN -0.473 7.620 8.250 -0.117 0.086 0.442 21 V N -0.562 119.323 119.914 -0.048 0.000 2.358 21 V HA -0.320 3.784 4.120 -0.027 0.000 0.246 21 V C 0.985 177.065 176.094 -0.024 0.000 1.047 21 V CA 2.111 64.393 62.300 -0.030 0.000 1.035 21 V CB 0.477 32.286 31.823 -0.023 0.000 0.658 21 V HN -0.570 7.496 8.190 -0.057 0.090 0.452 22 Q N 0.000 119.785 119.800 -0.025 0.000 2.315 22 Q HA 0.000 4.331 4.340 -0.015 0.000 0.214 22 Q CA 0.000 55.791 55.803 -0.020 0.000 1.022 22 Q CB 0.000 28.727 28.738 -0.019 0.000 1.108 22 Q HN 0.000 8.065 8.270 -0.031 0.187 0.481