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 2i1d_1_A DATA FIRST_RESID 1 DATA SEQUENCE VRRFPWWWPF LRR 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 V HA 0.000 4.133 4.120 0.022 0.000 0.244 1 V C 0.000 176.108 176.094 0.023 0.000 1.182 1 V CA 0.000 62.326 62.300 0.043 0.000 1.235 1 V CB 0.000 31.860 31.823 0.062 0.000 1.184 2 R N 0.063 120.580 120.500 0.028 0.000 2.736 2 R HA 0.254 4.508 4.340 -0.143 0.000 0.250 2 R C -2.049 174.261 176.300 0.016 0.000 1.098 2 R CA 0.004 56.072 56.100 -0.054 0.000 0.978 2 R CB 1.214 31.450 30.300 -0.106 0.000 1.263 2 R HN 0.025 8.327 8.270 0.052 0.000 0.460 3 R N 0.472 121.004 120.500 0.054 0.000 2.507 3 R HA 0.059 4.401 4.340 0.003 0.000 0.180 3 R C -1.904 174.490 176.300 0.156 0.000 0.574 3 R CA -0.108 56.056 56.100 0.106 0.000 0.804 3 R CB 0.193 30.583 30.300 0.150 0.000 1.231 3 R HN 0.218 8.431 8.270 -0.094 0.000 0.565 4 F N -4.004 115.847 119.950 -0.166 0.000 2.770 4 F HA 0.415 4.575 4.527 -0.611 0.000 0.313 4 F C -2.548 173.121 175.800 -0.219 0.000 1.154 4 F CA -2.435 55.343 58.000 -0.371 0.000 0.923 4 F CB -1.062 37.784 39.000 -0.257 0.000 1.301 4 F HN -0.570 7.563 8.300 -0.278 0.000 0.449 5 P HA -0.076 4.283 4.420 -0.101 0.000 0.208 5 P C -1.413 175.829 177.300 -0.098 0.000 1.200 5 P CA 1.915 64.818 63.100 -0.329 0.000 0.924 5 P CB 0.346 31.403 31.700 -1.072 0.000 0.774 6 W N -8.314 112.925 121.300 -0.102 0.000 0.666 6 W HA -0.085 4.870 4.660 0.492 0.000 0.136 6 W C -0.851 175.771 176.519 0.172 0.000 0.586 6 W CA 0.521 57.962 57.345 0.161 0.000 0.265 6 W CB -1.268 28.221 29.460 0.049 0.000 0.578 6 W HN -0.256 7.668 8.180 -0.427 0.000 0.334 7 W N -0.874 119.922 121.300 -0.840 0.000 3.003 7 W HA 0.065 4.360 4.660 -0.608 0.000 0.257 7 W C 0.287 176.762 176.519 -0.073 0.000 1.308 7 W CA 0.762 57.605 57.345 -0.837 0.000 1.529 7 W CB -0.863 27.762 29.460 -1.391 0.000 1.115 7 W HN -0.354 6.520 8.180 -2.177 0.000 0.659 8 W N 1.084 121.861 121.300 -0.872 0.000 2.518 8 W HA 0.201 4.786 4.660 -0.126 0.000 0.273 8 W C -1.657 174.759 176.519 -0.171 0.000 1.247 8 W CA 1.241 58.195 57.345 -0.651 0.000 1.288 8 W CB -2.271 26.408 29.460 -1.301 0.000 1.107 8 W HN -0.153 7.410 8.180 -1.076 -0.028 0.586 9 P HA 0.021 3.531 4.420 -1.518 0.000 0.236 9 P C -1.605 175.493 177.300 -0.337 0.000 1.709 9 P CA 0.093 62.523 63.100 -1.117 0.000 0.942 9 P CB -1.771 29.394 31.700 -0.893 0.000 1.615 10 F N -0.911 118.805 119.950 -0.390 0.000 2.360 10 F HA 0.146 4.592 4.527 -0.135 0.000 0.295 10 F C -0.879 174.870 175.800 -0.086 0.000 0.844 10 F CA 0.617 58.528 58.000 -0.148 0.000 1.072 10 F CB 1.817 40.804 39.000 -0.022 0.000 1.005 10 F HN -0.735 7.232 8.300 -0.242 0.188 0.727 11 L N -0.864 120.285 121.223 -0.123 0.000 2.131 11 L HA 0.033 4.161 4.340 -0.354 0.000 0.206 11 L C 1.483 178.277 176.870 -0.127 0.000 1.087 11 L CA 2.412 57.159 54.840 -0.154 0.000 0.767 11 L CB 0.513 42.627 42.059 0.091 0.000 0.917 11 L HN -0.438 7.842 8.230 0.083 0.000 0.441 12 R N -1.174 119.242 120.500 -0.141 0.000 2.073 12 R HA -0.250 4.059 4.340 -0.053 0.000 0.234 12 R C 1.148 177.354 176.300 -0.156 0.000 1.134 12 R CA 1.527 57.539 56.100 -0.145 0.000 0.952 12 R CB -0.343 29.789 30.300 -0.280 0.000 0.850 12 R HN -0.595 7.561 8.270 -0.189 0.000 0.433 13 R N 0.000 120.382 120.500 -0.197 0.000 0.000 13 R HA 0.000 4.263 4.340 -0.129 0.000 0.000 13 R CA 0.000 56.011 56.100 -0.148 0.000 0.000 13 R CB 0.000 30.222 30.300 -0.129 0.000 0.000 13 R HN 0.000 8.122 8.270 -0.247 0.000 0.000