============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 52 rings ring int. center anis. iso. PHE 4 1.000 11.069 87.488 4.192 -99.200 -91.000 TYR 7 0.840 19.350 82.941 -8.338 -99.200 -91.000 PHE 21 1.000 31.031 97.421 -27.483 -99.200 -91.000 TYR 28 0.840 21.086 97.281 -18.594 -99.200 -91.000 TYR 34 0.840 33.668 88.147 -12.683 -99.200 -91.000 TYR 35 0.840 39.111 90.619 -18.479 -99.200 -91.000 HIS 36 0.900 34.144 85.004 -17.394 -99.200 -91.000 PHE 49 1.000 31.882 82.353 -14.191 -99.200 -91.000 HIS 65 0.900 13.788 98.681 -14.329 -99.200 -91.000 PHE 70 1.000 24.074 94.095 -11.461 -99.200 -91.000 PHE 87 1.000 36.184 95.674 -18.974 -99.200 -91.000 TYR 94 0.840 37.744 96.231 -14.575 -99.200 -91.000 PHE 104 1.000 33.364 95.078 -5.118 -99.200 -91.000 PHE 108 1.000 32.291 88.947 -7.035 -99.200 -91.000 PHE 116 1.000 31.686 99.301 -5.745 -99.200 -91.000 PHE 137 1.000 30.609 116.272 8.055 -99.200 -91.000 PHE 149 1.000 29.600 128.629 3.632 -99.200 -91.000 PHE 150 1.000 32.671 124.694 -2.334 -99.200 -91.000 TYR 157 0.840 36.415 129.373 -7.019 -99.200 -91.000 TYR 158 0.840 28.447 121.866 -5.711 -99.200 -91.000 PHE 161 1.000 33.928 119.132 -2.100 -99.200 -91.000 HIS 167 0.900 39.432 112.951 -10.660 -99.200 -91.000 PHE 168 1.000 40.194 111.220 -4.828 -99.200 -91.000 TYR 171 0.840 36.083 101.876 -3.119 -99.200 -91.000 PHE 174 1.000 35.531 114.282 -2.307 -99.200 -91.000 PHE 175 1.000 29.200 113.886 3.781 -99.200 -91.000 PHE 178 1.000 25.606 124.534 -2.021 -99.200 -91.000 PHE 195 1.000 41.846 114.335 4.220 -99.200 -91.000 TYR 196 0.840 35.674 116.862 9.339 -99.200 -91.000 PHE 199 1.000 38.643 104.850 13.388 -99.200 -91.000 TYR 211 0.840 40.412 124.300 -1.124 -99.200 -91.000 PHE 219 1.000 44.640 117.711 1.898 -99.200 -91.000 HIS 223 0.900 47.092 115.268 3.328 -99.200 -91.000 PHE 237 1.000 39.825 90.958 -1.479 -99.200 -91.000 TRP 240 1.040 46.670 92.011 2.858 -99.200 -91.000 TRP6 240 1.020 46.573 92.062 5.199 -99.200 -91.000 HIS 248 0.900 48.994 96.082 4.950 -99.200 -91.000 PHE 252 1.000 43.267 90.335 13.638 -99.200 -91.000 TYR 261 0.840 34.286 101.308 23.765 -99.200 -91.000 PHE 263 1.000 44.675 96.648 21.290 -99.200 -91.000 TRP 284 1.040 39.260 99.485 13.806 -99.200 -91.000 TRP6 284 1.020 37.974 98.065 14.998 -99.200 -91.000 PHE 290 1.000 36.645 91.888 7.361 -99.200 -91.000 TYR 296 0.840 43.819 82.004 5.606 -99.200 -91.000 TRP 297 1.040 42.866 86.991 8.782 -99.200 -91.000 TRP6 297 1.020 41.026 88.407 8.970 -99.200 -91.000 PHE 301 1.000 47.353 86.714 10.631 -99.200 -91.000 PHE 306 1.000 37.080 83.556 18.560 -99.200 -91.000 TRP 322 1.040 49.731 89.826 16.221 -99.200 -91.000 TRP6 322 1.020 49.258 89.266 14.029 -99.200 -91.000 TRP 340 1.040 55.322 95.515 19.548 -99.200 -91.000 TRP6 340 1.020 53.818 95.940 17.785 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sjiB1 GLY 3 HA2 -0.00 -0.04 0.11 -0.51 4.01 3.57 1sjiB1 GLY 3 HA3 -0.01 -0.04 0.19 -0.51 4.01 3.64 1sjiB1 LEU 4 H 0.00 0.19 0.06 -0.55 8.37 8.07 1sjiB1 LEU 4 HA 0.01 0.02 0.36 -0.75 4.35 3.98 1sjiB1 LEU 4 HB2 -0.01 0.19 0.18 -0.04 1.64 1.96 1sjiB1 LEU 4 HB3 -0.01 -0.11 0.22 -0.04 1.64 1.69 1sjiB1 LEU 4 HG 0.00 -0.04 -0.03 -0.04 1.64 1.54 1sjiB1 LEU 4 HD13 -0.00 -0.01 -0.02 -0.04 0.93 0.86 1sjiB1 LEU 4 HD23 0.01 0.01 -0.05 -0.04 0.89 0.81 1sjiB1 ASN 5 H -0.04 0.13 0.10 -0.55 8.53 8.17 1sjiB1 ASN 5 HA -0.17 -0.07 0.36 -0.75 4.76 4.12 1sjiB1 ASN 5 HB2 0.04 0.18 0.06 -0.04 2.88 3.12 1sjiB1 ASN 5 HB3 -0.22 -0.05 0.01 -0.04 2.79 2.49 1sjiB1 ASN 5 HD21 -0.04 -0.01 -0.14 -0.04 7.03 6.80 1sjiB1 ASN 5 HD22 -0.01 0.06 -0.45 -0.04 7.74 7.30 1sjiB1 PHE 6 H -0.30 0.03 0.08 -0.55 8.34 7.60 1sjiB1 PHE 6 HA 0.00 0.04 0.41 -0.75 4.62 4.31 1sjiB1 PHE 6 HB2 0.00 0.19 -0.12 -0.04 3.15 3.18 1sjiB1 PHE 6 HB3 0.00 -0.03 -0.02 -0.04 3.06 2.97 1sjiB1 PHE 6 HD2 0.00 0.06 -0.08 -0.04 7.28 7.22 1sjiB1 PHE 6 HE2 0.00 0.01 -0.02 -0.04 7.38 7.33 1sjiB1 PHE 6 HZ 0.00 -0.00 -0.01 -0.04 7.32 7.27 1sjiB1 PRO 7 HA 0.07 0.16 0.36 -0.51 4.44 4.52 1sjiB1 PRO 7 HB2 0.05 -0.04 0.09 -0.04 2.28 2.34 1sjiB1 PRO 7 HB3 0.03 0.03 0.12 -0.04 2.02 2.16 1sjiB1 PRO 7 HG2 0.04 0.04 0.07 -0.04 2.03 2.13 1sjiB1 PRO 7 HG3 0.03 0.10 0.01 -0.04 2.03 2.13 1sjiB1 PRO 7 HD2 0.11 0.07 0.17 -0.04 3.68 3.99 1sjiB1 PRO 7 HD3 0.05 0.07 0.06 -0.04 3.65 3.79 1sjiB1 THR 8 H 0.10 0.68 -0.27 -0.55 8.28 8.25 1sjiB1 THR 8 HA 0.06 -0.08 0.50 -0.75 4.39 4.12 1sjiB1 THR 8 HB 0.05 0.11 0.15 -0.04 4.32 4.59 1sjiB1 THR 8 HG23 0.02 -0.01 -0.00 -0.04 1.22 1.19 1sjiB1 TYR 9 H 0.16 0.08 0.21 -0.55 8.29 8.19 1sjiB1 TYR 9 HA -0.02 -0.04 0.35 -0.75 4.56 4.09 1sjiB1 TYR 9 HB2 -0.03 0.04 0.17 -0.04 3.06 3.19 1sjiB1 TYR 9 HB3 -0.02 0.01 0.08 -0.04 2.98 3.01 1sjiB1 TYR 9 HD2 -0.03 0.04 -0.01 -0.04 7.15 7.11 1sjiB1 TYR 9 HE2 -0.03 0.06 -0.08 -0.04 6.85 6.76 1sjiB1 ASP 10 H -0.06 0.08 0.14 -0.55 8.40 8.01 1sjiB1 ASP 10 HA -0.15 0.24 0.66 -0.75 4.63 4.62 1sjiB1 ASP 10 HB2 -0.13 -0.05 0.13 -0.04 2.71 2.62 1sjiB1 ASP 10 HB3 -0.15 -0.09 -0.03 -0.04 2.70 2.39 1sjiB1 GLY 11 H -1.84 0.08 -0.08 -0.55 8.43 6.04 1sjiB1 GLY 11 HA2 -0.68 0.01 0.29 -0.51 4.01 3.12 1sjiB1 GLY 11 HA3 -0.32 0.21 0.76 -0.51 4.01 4.15 1sjiB1 LYS 12 H -0.26 -0.04 -0.41 -0.55 8.42 7.15 1sjiB1 LYS 12 HA -0.04 0.09 0.18 -0.75 4.32 3.80 1sjiB1 LYS 12 HB2 -0.02 -0.04 -0.02 -0.04 1.87 1.75 1sjiB1 LYS 12 HB3 -0.00 -0.01 0.05 -0.04 1.79 1.78 1sjiB1 LYS 12 HG2 -0.05 0.04 -0.04 -0.04 1.46 1.37 1sjiB1 LYS 12 HG3 -0.10 -0.00 -0.11 -0.04 1.46 1.21 1sjiB1 LYS 12 HD2 -0.02 -0.01 -0.02 -0.04 1.69 1.60 1sjiB1 LYS 12 HD3 -0.01 0.02 -0.02 -0.04 1.68 1.63 1sjiB1 LYS 12 HE2 -0.03 0.00 -0.01 -0.04 2.99 2.91 1sjiB1 LYS 12 HE3 -0.04 0.03 0.00 -0.04 2.99 2.95 1sjiB1 ASP 13 H 0.03 0.19 0.05 -0.55 8.40 8.11 1sjiB1 ASP 13 HA 0.08 0.14 0.92 -0.75 4.63 5.02 1sjiB1 ASP 13 HB2 0.05 -0.01 0.13 -0.04 2.71 2.84 1sjiB1 ASP 13 HB3 0.06 0.01 -0.00 -0.04 2.70 2.73 1sjiB1 ARG 14 H 0.07 0.11 0.03 -0.55 8.46 8.11 1sjiB1 ARG 14 HA 0.07 0.22 0.90 -0.75 4.34 4.78 1sjiB1 ARG 14 HB2 0.03 -0.02 -0.03 -0.04 1.90 1.84 1sjiB1 ARG 14 HB3 0.04 0.05 -0.01 -0.04 1.80 1.84 1sjiB1 ARG 14 HG2 0.05 0.05 0.01 -0.04 1.67 1.74 1sjiB1 ARG 14 HG3 0.04 -0.07 -0.32 -0.04 1.67 1.28 1sjiB1 ARG 14 HD2 0.01 0.12 -0.21 -0.04 3.22 3.10 1sjiB1 ARG 14 HD3 0.01 0.02 -0.06 -0.04 3.22 3.15 1sjiB1 VAL 15 H 0.06 0.01 0.00 -0.55 8.24 7.77 1sjiB1 VAL 15 HA 0.14 0.48 0.87 -0.75 4.13 4.87 1sjiB1 VAL 15 HB 0.07 -0.07 0.12 -0.04 2.12 2.20 1sjiB1 VAL 15 HG13 0.16 0.00 -0.35 -0.04 0.97 0.74 1sjiB1 VAL 15 HG23 0.03 -0.03 -0.19 -0.04 0.95 0.72 1sjiB1 VAL 16 H 0.13 0.38 0.12 -0.55 8.24 8.32 1sjiB1 VAL 16 HA 0.11 0.08 0.50 -0.75 4.13 4.06 1sjiB1 VAL 16 HB 0.11 -0.05 0.07 -0.04 2.12 2.21 1sjiB1 VAL 16 HG13 0.11 0.04 -0.09 -0.04 0.97 0.98 1sjiB1 VAL 16 HG23 0.15 0.02 -0.13 -0.04 0.95 0.96 1sjiB1 SER 17 H 0.11 0.12 0.14 -0.55 8.46 8.28 1sjiB1 SER 17 HA 0.16 0.11 1.11 -0.75 4.49 5.12 1sjiB1 SER 17 HB2 0.09 -0.07 0.08 -0.04 3.95 4.01 1sjiB1 SER 17 HB3 0.11 0.12 0.05 -0.04 3.93 4.17 1sjiB1 LEU 18 H 0.15 0.54 0.28 -0.55 8.37 8.79 1sjiB1 LEU 18 HA 0.12 0.02 0.77 -0.75 4.35 4.51 1sjiB1 LEU 18 HB2 0.14 0.07 0.04 -0.04 1.64 1.86 1sjiB1 LEU 18 HB3 0.06 0.00 -0.19 -0.04 1.64 1.48 1sjiB1 LEU 18 HG 0.18 0.03 -0.13 -0.04 1.64 1.68 1sjiB1 LEU 18 HD13 0.19 0.01 -0.13 -0.04 0.93 0.96 1sjiB1 LEU 18 HD23 0.19 0.00 -0.08 -0.04 0.89 0.96 1sjiB1 THR 19 H 0.09 0.22 0.23 -0.55 8.28 8.27 1sjiB1 THR 19 HA -0.01 0.17 0.66 -0.75 4.39 4.46 1sjiB1 THR 19 HB 0.02 -0.06 0.09 -0.04 4.32 4.34 1sjiB1 THR 19 HG23 0.04 0.06 -0.19 -0.04 1.22 1.09 1sjiB1 GLU 20 H -0.05 0.17 0.13 -0.55 8.60 8.31 1sjiB1 GLU 20 HA -0.04 0.10 0.38 -0.75 4.29 3.98 1sjiB1 GLU 20 HB2 0.02 0.10 0.01 -0.04 2.09 2.17 1sjiB1 GLU 20 HB3 -0.10 0.03 0.11 -0.04 1.99 1.99 1sjiB1 GLU 20 HG2 -0.03 0.07 0.03 -0.04 2.34 2.37 1sjiB1 GLU 20 HG3 -0.06 -0.05 0.13 -0.04 2.34 2.32 1sjiB1 LYS 21 H 0.04 -0.05 -0.38 -0.55 8.42 7.48 1sjiB1 LYS 21 HA 0.05 0.13 0.45 -0.75 4.32 4.20 1sjiB1 LYS 21 HB2 0.04 -0.12 0.09 -0.04 1.87 1.85 1sjiB1 LYS 21 HB3 0.04 0.09 0.09 -0.04 1.79 1.97 1sjiB1 LYS 21 HG2 0.02 -0.05 0.03 -0.04 1.46 1.43 1sjiB1 LYS 21 HG3 0.03 0.03 0.03 -0.04 1.46 1.51 1sjiB1 LYS 21 HD2 0.03 0.04 0.01 -0.04 1.69 1.72 1sjiB1 LYS 21 HD3 0.03 0.03 0.04 -0.04 1.68 1.74 1sjiB1 LYS 21 HE2 0.02 -0.02 0.00 -0.04 2.99 2.95 1sjiB1 LYS 21 HE3 0.02 0.00 0.01 -0.04 2.99 2.98 1sjiB1 ASN 22 H 0.08 0.05 0.02 -0.55 8.53 8.13 1sjiB1 ASN 22 HA 0.06 0.10 0.22 -0.75 4.76 4.39 1sjiB1 ASN 22 HB2 0.09 0.03 -0.03 -0.04 2.88 2.92 1sjiB1 ASN 22 HB3 0.07 0.03 0.07 -0.04 2.79 2.92 1sjiB1 ASN 22 HD21 0.08 0.24 0.14 -0.04 7.03 7.45 1sjiB1 ASN 22 HD22 0.07 -0.01 0.06 -0.04 7.74 7.82 1sjiB1 PHE 23 H 0.24 0.60 -0.17 -0.55 8.34 8.46 1sjiB1 PHE 23 HA 0.03 -0.02 0.31 -0.75 4.62 4.19 1sjiB1 PHE 23 HB2 0.00 0.06 -0.07 -0.04 3.15 3.10 1sjiB1 PHE 23 HB3 -0.00 0.13 0.01 -0.04 3.06 3.16 1sjiB1 PHE 23 HD2 -0.01 0.01 -0.03 -0.04 7.28 7.21 1sjiB1 PHE 23 HE2 -0.05 0.03 -0.07 -0.04 7.38 7.24 1sjiB1 PHE 23 HZ -0.06 0.11 -0.06 -0.04 7.32 7.27 1sjiB1 LYS 24 H 0.03 0.25 -0.22 -0.55 8.42 7.93 1sjiB1 LYS 24 HA -0.37 0.05 0.34 -0.75 4.32 3.58 1sjiB1 LYS 24 HB2 -0.09 0.04 0.04 -0.04 1.87 1.82 1sjiB1 LYS 24 HB3 -0.12 0.00 0.11 -0.04 1.79 1.75 1sjiB1 LYS 24 HG2 0.03 0.11 0.03 -0.04 1.46 1.59 1sjiB1 LYS 24 HG3 -0.01 -0.03 0.05 -0.04 1.46 1.43 1sjiB1 LYS 24 HD2 -0.02 -0.04 0.04 -0.04 1.69 1.64 1sjiB1 LYS 24 HD3 0.04 0.06 0.10 -0.04 1.68 1.83 1sjiB1 LYS 24 HE2 0.02 -0.05 0.05 -0.04 2.99 2.96 1sjiB1 LYS 24 HE3 0.03 0.08 0.07 -0.04 2.99 3.14 1sjiB1 GLN 25 H -0.02 0.22 -0.07 -0.55 8.47 8.04 1sjiB1 GLN 25 HA -0.06 0.15 0.15 -0.75 4.36 3.84 1sjiB1 GLN 25 HB2 -0.01 0.02 0.06 -0.04 2.15 2.18 1sjiB1 GLN 25 HB3 -0.04 0.03 0.03 -0.04 2.02 2.00 1sjiB1 GLN 25 HG2 -0.02 -0.06 0.03 -0.04 2.40 2.31 1sjiB1 GLN 25 HG3 -0.01 -0.02 -0.00 -0.04 2.39 2.32 1sjiB1 GLN 25 HE21 -0.03 0.02 -0.04 -0.04 6.97 6.88 1sjiB1 GLN 25 HE22 -0.02 -0.03 -0.03 -0.04 7.69 7.57 1sjiB1 VAL 26 H 0.02 0.39 -0.29 -0.55 8.24 7.81 1sjiB1 VAL 26 HA -0.01 0.07 0.49 -0.75 4.13 3.93 1sjiB1 VAL 26 HB 0.12 -0.00 -0.14 -0.04 2.12 2.05 1sjiB1 VAL 26 HG13 0.20 -0.01 -0.19 -0.04 0.97 0.93 1sjiB1 VAL 26 HG23 0.22 -0.01 -0.10 -0.04 0.95 1.01 1sjiB1 LEU 27 H -0.01 0.59 0.01 -0.55 8.37 8.41 1sjiB1 LEU 27 HA 0.07 0.01 0.19 -0.75 4.35 3.86 1sjiB1 LEU 27 HB2 -0.15 0.06 0.05 -0.04 1.64 1.55 1sjiB1 LEU 27 HB3 -0.04 0.00 0.04 -0.04 1.64 1.60 1sjiB1 LEU 27 HG -0.10 0.19 0.04 -0.04 1.64 1.74 1sjiB1 LEU 27 HD13 -0.00 -0.01 -0.05 -0.04 0.93 0.82 1sjiB1 LEU 27 HD23 0.16 -0.04 -0.09 -0.04 0.89 0.87 1sjiB1 LYS 28 H -0.08 0.43 -0.36 -0.55 8.42 7.85 1sjiB1 LYS 28 HA -0.04 0.29 1.02 -0.75 4.32 4.84 1sjiB1 LYS 28 HB2 -0.08 0.05 0.12 -0.04 1.87 1.91 1sjiB1 LYS 28 HB3 -0.06 -0.06 0.15 -0.04 1.79 1.78 1sjiB1 LYS 28 HG2 -0.10 -0.05 -0.21 -0.04 1.46 1.06 1sjiB1 LYS 28 HG3 -0.08 -0.09 -0.02 -0.04 1.46 1.23 1sjiB1 LYS 28 HD2 -0.04 -0.07 -0.01 -0.04 1.69 1.52 1sjiB1 LYS 28 HD3 -0.04 0.23 0.01 -0.04 1.68 1.84 1sjiB1 LYS 28 HE2 -0.03 0.04 -0.03 -0.04 2.99 2.92 1sjiB1 LYS 28 HE3 -0.06 -0.01 -0.11 -0.04 2.99 2.76 1sjiB1 LYS 29 H -0.09 0.19 -0.31 -0.55 8.42 7.66 1sjiB1 LYS 29 HA -0.16 0.06 0.63 -0.75 4.32 4.10 1sjiB1 LYS 29 HB2 -0.24 0.40 0.13 -0.04 1.87 2.12 1sjiB1 LYS 29 HB3 -0.72 -0.04 0.06 -0.04 1.79 1.05 1sjiB1 LYS 29 HG2 -0.42 -0.04 0.04 -0.04 1.46 1.00 1sjiB1 LYS 29 HG3 -0.20 -0.03 0.12 -0.04 1.46 1.31 1sjiB1 LYS 29 HD2 -0.22 0.00 -0.02 -0.04 1.69 1.41 1sjiB1 LYS 29 HD3 -0.54 -0.03 -0.03 -0.04 1.68 1.05 1sjiB1 LYS 29 HE2 -0.06 -0.05 0.00 -0.04 2.99 2.83 1sjiB1 LYS 29 HE3 -0.10 -0.01 0.02 -0.04 2.99 2.86 1sjiB1 TYR 30 H -0.03 0.20 0.09 -0.55 8.29 8.00 1sjiB1 TYR 30 HA 0.02 0.10 0.84 -0.75 4.56 4.77 1sjiB1 TYR 30 HB2 -0.00 0.01 -0.13 -0.04 3.06 2.90 1sjiB1 TYR 30 HB3 -0.02 0.10 -0.28 -0.04 2.98 2.74 1sjiB1 TYR 30 HD2 0.03 0.01 -0.08 -0.04 7.15 7.07 1sjiB1 TYR 30 HE2 0.05 -0.04 0.00 -0.04 6.85 6.81 1sjiB1 ASP 31 H 0.16 0.17 0.12 -0.55 8.40 8.30 1sjiB1 ASP 31 HA 0.04 0.08 0.61 -0.75 4.63 4.60 1sjiB1 ASP 31 HB2 0.04 -0.06 0.14 -0.04 2.71 2.78 1sjiB1 ASP 31 HB3 0.06 0.25 0.35 -0.04 2.70 3.31 1sjiB1 VAL 32 H 0.01 0.31 0.27 -0.55 8.24 8.28 1sjiB1 VAL 32 HA -0.02 0.36 0.93 -0.75 4.13 4.66 1sjiB1 VAL 32 HB -0.08 -0.07 0.21 -0.04 2.12 2.14 1sjiB1 VAL 32 HG13 -0.08 -0.03 -0.12 -0.04 0.97 0.70 1sjiB1 VAL 32 HG23 -0.04 0.01 -0.08 -0.04 0.95 0.79 1sjiB1 LEU 33 H -0.01 0.45 0.24 -0.55 8.37 8.49 1sjiB1 LEU 33 HA -0.20 -0.10 1.06 -0.75 4.35 4.35 1sjiB1 LEU 33 HB2 0.07 0.13 -0.29 -0.04 1.64 1.51 1sjiB1 LEU 33 HB3 0.07 -0.06 -0.01 -0.04 1.64 1.59 1sjiB1 LEU 33 HG -0.08 -0.03 -0.02 -0.04 1.64 1.47 1sjiB1 LEU 33 HD13 0.30 -0.01 -0.26 -0.04 0.93 0.92 1sjiB1 LEU 33 HD23 0.12 -0.02 -0.31 -0.04 0.89 0.64 1sjiB1 CYS 34 H -0.29 0.79 0.40 -0.55 8.50 8.84 1sjiB1 CYS 34 HA 0.01 0.20 0.82 -0.75 4.58 4.86 1sjiB1 CYS 34 HB2 -0.34 -0.07 0.02 -0.04 2.97 2.55 1sjiB1 CYS 34 HB3 -0.65 0.07 0.17 -0.04 2.97 2.52 1sjiB1 LEU 35 H 0.13 0.80 0.33 -0.55 8.37 9.08 1sjiB1 LEU 35 HA 0.21 0.12 0.89 -0.75 4.35 4.81 1sjiB1 LEU 35 HB2 0.22 0.02 0.04 -0.04 1.64 1.88 1sjiB1 LEU 35 HB3 0.31 -0.04 -0.18 -0.04 1.64 1.69 1sjiB1 LEU 35 HG 0.20 0.02 -0.44 -0.04 1.64 1.38 1sjiB1 LEU 35 HD13 0.25 0.07 -0.23 -0.04 0.93 0.97 1sjiB1 LEU 35 HD23 0.44 -0.02 -0.20 -0.04 0.89 1.08 1sjiB1 TYR 36 H 0.33 0.57 0.27 -0.55 8.29 8.91 1sjiB1 TYR 36 HA 0.11 0.29 1.08 -0.75 4.56 5.29 1sjiB1 TYR 36 HB2 0.16 -0.01 -0.01 -0.04 3.06 3.16 1sjiB1 TYR 36 HB3 0.17 0.02 0.23 -0.04 2.98 3.36 1sjiB1 TYR 36 HD2 0.10 -0.00 -0.20 -0.04 7.15 7.00 1sjiB1 TYR 36 HE2 0.00 0.26 -0.10 -0.04 6.85 6.97 1sjiB1 TYR 37 H 0.05 0.52 0.28 -0.55 8.29 8.58 1sjiB1 TYR 37 HA -0.02 0.18 0.76 -0.75 4.56 4.72 1sjiB1 TYR 37 HB2 0.04 -0.04 0.01 -0.04 3.06 3.04 1sjiB1 TYR 37 HB3 -0.03 0.11 0.16 -0.04 2.98 3.18 1sjiB1 TYR 37 HD2 0.11 0.16 -0.14 -0.04 7.15 7.24 1sjiB1 TYR 37 HE2 0.05 -0.06 -0.41 -0.04 6.85 6.39 1sjiB1 HIS 38 H -0.28 0.71 0.38 -0.55 8.41 8.68 1sjiB1 HIS 38 HA -0.47 -0.05 0.84 -0.75 4.63 4.20 1sjiB1 HIS 38 HB2 -0.09 -0.08 0.07 -0.04 3.26 3.11 1sjiB1 HIS 38 HB3 -0.64 0.13 -0.35 -0.04 3.20 2.31 1sjiB1 HIS 38 HD2 -0.03 0.28 0.04 -0.04 6.97 7.21 1sjiB1 HIS 38 HE1 -0.24 -0.04 -0.08 -0.04 7.75 7.34 1sjiB1 GLU 39 H -0.06 0.24 0.10 -0.55 8.60 8.34 1sjiB1 GLU 39 HA -0.25 -0.04 0.27 -0.75 4.29 3.51 1sjiB1 GLU 39 HB2 -0.14 0.09 0.08 -0.04 2.09 2.08 1sjiB1 GLU 39 HB3 -0.09 0.06 0.06 -0.04 1.99 1.98 1sjiB1 GLU 39 HG2 -0.11 -0.33 0.16 -0.04 2.34 2.02 1sjiB1 GLU 39 HG3 -0.06 0.12 -0.13 -0.04 2.34 2.23 1sjiB1 SER 40 H -0.07 0.14 0.08 -0.55 8.46 8.06 1sjiB1 SER 40 HA -0.06 0.07 0.56 -0.75 4.49 4.31 1sjiB1 SER 40 HB2 -0.43 -0.00 0.02 -0.04 3.95 3.49 1sjiB1 SER 40 HB3 -0.22 -0.01 0.11 -0.04 3.93 3.77 1sjiB1 VAL 41 H -0.03 0.18 0.19 -0.55 8.24 8.03 1sjiB1 VAL 41 HA -0.03 0.03 0.57 -0.75 4.13 3.94 1sjiB1 VAL 41 HB -0.02 -0.02 -0.03 -0.04 2.12 2.02 1sjiB1 VAL 41 HG13 -0.02 0.03 0.03 -0.04 0.97 0.97 1sjiB1 VAL 41 HG23 -0.01 0.00 0.15 -0.04 0.95 1.05 1sjiB1 SER 42 H -0.02 0.15 0.21 -0.55 8.46 8.25 1sjiB1 SER 42 HA -0.02 0.09 0.28 -0.75 4.49 4.10 1sjiB1 SER 42 HB2 -0.01 0.05 0.06 -0.04 3.95 4.00 1sjiB1 SER 42 HB3 -0.01 0.01 -0.12 -0.04 3.93 3.77 1sjiB1 SER 43 H -0.01 0.17 -0.01 -0.55 8.46 8.07 1sjiB1 SER 43 HA -0.00 0.26 0.71 -0.75 4.49 4.70 1sjiB1 SER 43 HB2 -0.00 0.03 0.06 -0.04 3.95 4.00 1sjiB1 SER 43 HB3 -0.00 -0.00 0.21 -0.04 3.93 4.10 1sjiB1 ASP 44 H -0.01 0.48 -0.43 -0.55 8.40 7.89 1sjiB1 ASP 44 HA -0.00 0.11 0.59 -0.75 4.63 4.57 1sjiB1 ASP 44 HB2 -0.01 0.02 0.03 -0.04 2.71 2.71 1sjiB1 ASP 44 HB3 -0.01 0.27 0.20 -0.04 2.70 3.13 1sjiB1 LYS 45 H 0.00 0.35 -0.08 -0.55 8.42 8.14 1sjiB1 LYS 45 HA 0.01 0.06 0.17 -0.75 4.32 3.80 1sjiB1 LYS 45 HB2 0.00 0.10 0.09 -0.04 1.87 2.02 1sjiB1 LYS 45 HB3 0.00 0.02 0.01 -0.04 1.79 1.79 1sjiB1 LYS 45 HG2 0.00 -0.05 0.05 -0.04 1.46 1.42 1sjiB1 LYS 45 HG3 0.01 0.02 0.04 -0.04 1.46 1.49 1sjiB1 LYS 45 HD2 0.00 0.03 0.01 -0.04 1.69 1.69 1sjiB1 LYS 45 HD3 -0.00 0.01 -0.03 -0.04 1.68 1.62 1sjiB1 LYS 45 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 1sjiB1 LYS 45 HE3 0.00 0.01 -0.00 -0.04 2.99 2.96 1sjiB1 VAL 46 H -0.00 0.08 -0.30 -0.55 8.24 7.48 1sjiB1 VAL 46 HA -0.00 0.11 0.46 -0.75 4.13 3.95 1sjiB1 VAL 46 HB -0.00 -0.06 0.08 -0.04 2.12 2.10 1sjiB1 VAL 46 HG13 -0.01 0.03 -0.12 -0.04 0.97 0.83 1sjiB1 VAL 46 HG23 -0.00 0.02 0.03 -0.04 0.95 0.95 1sjiB1 ALA 47 H 0.00 0.14 -0.06 -0.55 8.40 7.93 1sjiB1 ALA 47 HA 0.01 0.05 0.42 -0.75 4.34 4.07 1sjiB1 ALA 47 HB3 0.00 0.05 0.13 -0.04 1.41 1.55 1sjiB1 GLN 48 H 0.01 0.50 -0.23 -0.55 8.47 8.21 1sjiB1 GLN 48 HA 0.06 0.05 0.50 -0.75 4.36 4.21 1sjiB1 GLN 48 HB2 0.02 -0.04 0.01 -0.04 2.15 2.10 1sjiB1 GLN 48 HB3 0.03 0.01 -0.03 -0.04 2.02 1.99 1sjiB1 GLN 48 HG2 0.00 -0.02 -0.02 -0.04 2.40 2.32 1sjiB1 GLN 48 HG3 0.00 0.06 -0.09 -0.04 2.39 2.32 1sjiB1 GLN 48 HE21 0.02 -0.00 -0.01 -0.04 6.97 6.93 1sjiB1 GLN 48 HE22 0.03 -0.02 -0.01 -0.04 7.69 7.64 1sjiB1 LYS 49 H 0.02 0.72 -0.04 -0.55 8.42 8.56 1sjiB1 LYS 49 HA 0.01 -0.01 0.34 -0.75 4.32 3.91 1sjiB1 LYS 49 HB2 -0.00 0.09 0.26 -0.04 1.87 2.18 1sjiB1 LYS 49 HB3 -0.01 -0.04 0.03 -0.04 1.79 1.73 1sjiB1 LYS 49 HG2 -0.00 -0.03 0.04 -0.04 1.46 1.42 1sjiB1 LYS 49 HG3 0.01 0.02 0.08 -0.04 1.46 1.52 1sjiB1 LYS 49 HD2 -0.00 -0.04 -0.03 -0.04 1.69 1.58 1sjiB1 LYS 49 HD3 -0.01 -0.03 -0.05 -0.04 1.68 1.55 1sjiB1 LYS 49 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.91 1sjiB1 LYS 49 HE3 -0.01 0.00 -0.00 -0.04 2.99 2.94 1sjiB1 GLN 50 H 0.01 0.68 -0.02 -0.55 8.47 8.59 1sjiB1 GLN 50 HA -0.04 0.04 0.51 -0.75 4.36 4.11 1sjiB1 GLN 50 HB2 -0.01 0.07 0.09 -0.04 2.15 2.27 1sjiB1 GLN 50 HB3 0.02 0.02 0.13 -0.04 2.02 2.14 1sjiB1 GLN 50 HG2 -0.03 0.00 -0.03 -0.04 2.40 2.30 1sjiB1 GLN 50 HG3 -0.06 -0.02 0.12 -0.04 2.39 2.38 1sjiB1 GLN 50 HE21 -0.04 0.01 -0.00 -0.04 6.97 6.89 1sjiB1 GLN 50 HE22 -0.06 0.01 0.01 -0.04 7.69 7.61 1sjiB1 PHE 51 H 0.15 0.50 -0.22 -0.55 8.34 8.22 1sjiB1 PHE 51 HA -0.10 0.06 0.63 -0.75 4.62 4.45 1sjiB1 PHE 51 HB2 -0.03 -0.01 0.12 -0.04 3.15 3.19 1sjiB1 PHE 51 HB3 -0.04 0.16 0.20 -0.04 3.06 3.33 1sjiB1 PHE 51 HD2 -0.03 0.05 -0.08 -0.04 7.28 7.17 1sjiB1 PHE 51 HE2 -0.26 0.04 -0.08 -0.04 7.38 7.04 1sjiB1 PHE 51 HZ -0.22 0.04 -0.07 -0.04 7.32 7.03 1sjiB1 GLN 52 H 0.06 0.60 -0.09 -0.55 8.47 8.50 1sjiB1 GLN 52 HA -0.13 -0.04 0.37 -0.75 4.36 3.81 1sjiB1 GLN 52 HB2 0.05 0.07 0.10 -0.04 2.15 2.33 1sjiB1 GLN 52 HB3 -0.01 0.14 0.13 -0.04 2.02 2.24 1sjiB1 GLN 52 HG2 -0.04 -0.01 -0.10 -0.04 2.40 2.22 1sjiB1 GLN 52 HG3 -0.00 -0.03 0.04 -0.04 2.39 2.36 1sjiB1 GLN 52 HE21 0.02 -0.02 -0.03 -0.04 6.97 6.89 1sjiB1 GLN 52 HE22 0.03 -0.00 -0.02 -0.04 7.69 7.65 1sjiB1 LEU 53 H -0.16 0.31 -0.60 -0.55 8.37 7.38 1sjiB1 LEU 53 HA -0.14 0.06 0.65 -0.75 4.35 4.17 1sjiB1 LEU 53 HB2 -0.11 0.08 0.12 -0.04 1.64 1.69 1sjiB1 LEU 53 HB3 -0.18 0.16 0.16 -0.04 1.64 1.74 1sjiB1 LEU 53 HG -0.09 -0.00 0.04 -0.04 1.64 1.55 1sjiB1 LEU 53 HD13 -0.15 0.01 -0.11 -0.04 0.93 0.64 1sjiB1 LEU 53 HD23 -0.08 -0.02 0.06 -0.04 0.89 0.80 1sjiB1 LYS 54 H -0.39 0.33 -0.00 -0.55 8.42 7.81 1sjiB1 LYS 54 HA -0.50 0.02 0.38 -0.75 4.32 3.46 1sjiB1 LYS 54 HB2 -0.79 0.10 0.17 -0.04 1.87 1.31 1sjiB1 LYS 54 HB3 -1.19 -0.01 0.07 -0.04 1.79 0.62 1sjiB1 LYS 54 HG2 -0.57 -0.08 0.12 -0.04 1.46 0.90 1sjiB1 LYS 54 HG3 -0.39 0.12 0.20 -0.04 1.46 1.35 1sjiB1 LYS 54 HD2 -0.62 0.03 0.04 -0.04 1.69 1.09 1sjiB1 LYS 54 HD3 -1.75 -0.03 0.06 -0.04 1.68 -0.08 1sjiB1 LYS 54 HE2 -0.39 -0.04 0.06 -0.04 2.99 2.58 1sjiB1 LYS 54 HE3 -0.22 -0.01 0.03 -0.04 2.99 2.75 1sjiB1 GLU 55 H -0.63 0.52 -0.11 -0.55 8.60 7.84 1sjiB1 GLU 55 HA -0.37 0.07 0.36 -0.75 4.29 3.59 1sjiB1 GLU 55 HB2 -0.99 0.07 0.01 -0.04 2.09 1.14 1sjiB1 GLU 55 HB3 -0.28 0.04 0.03 -0.04 1.99 1.74 1sjiB1 GLU 55 HG2 -0.13 -0.04 0.06 -0.04 2.34 2.19 1sjiB1 GLU 55 HG3 -0.08 -0.00 -0.02 -0.04 2.34 2.19 1sjiB1 ILE 56 H -0.24 0.37 -0.34 -0.55 8.25 7.49 1sjiB1 ILE 56 HA -0.28 -0.02 0.40 -0.75 4.18 3.53 1sjiB1 ILE 56 HB -0.17 0.44 0.29 -0.04 1.89 2.41 1sjiB1 ILE 56 HG12 -0.12 -0.00 0.06 -0.04 1.49 1.39 1sjiB1 ILE 56 HG13 -0.36 -0.08 0.09 -0.04 1.21 0.81 1sjiB1 ILE 56 HG23 -0.16 0.01 0.02 -0.04 0.93 0.75 1sjiB1 ILE 56 HD13 -0.03 0.00 0.02 -0.04 0.88 0.84 1sjiB1 VAL 57 H -0.17 0.58 -0.15 -0.55 8.24 7.95 1sjiB1 VAL 57 HA -0.15 -0.06 0.39 -0.75 4.13 3.56 1sjiB1 VAL 57 HB 0.09 0.18 0.14 -0.04 2.12 2.49 1sjiB1 VAL 57 HG13 -0.02 -0.05 -0.22 -0.04 0.97 0.64 1sjiB1 VAL 57 HG23 -0.02 0.07 0.05 -0.04 0.95 1.01 1sjiB1 LEU 58 H -0.13 0.57 -0.17 -0.55 8.37 8.09 1sjiB1 LEU 58 HA -0.23 -0.05 0.34 -0.75 4.35 3.66 1sjiB1 LEU 58 HB2 -0.13 0.21 0.20 -0.04 1.64 1.88 1sjiB1 LEU 58 HB3 -0.07 -0.05 -0.02 -0.04 1.64 1.46 1sjiB1 LEU 58 HG 0.11 -0.01 -0.03 -0.04 1.64 1.67 1sjiB1 LEU 58 HD13 -0.02 -0.03 -0.05 -0.04 0.93 0.79 1sjiB1 LEU 58 HD23 -0.13 0.05 -0.03 -0.04 0.89 0.74 1sjiB1 GLU 59 H -0.22 0.50 -0.09 -0.55 8.60 8.24 1sjiB1 GLU 59 HA -0.16 -0.02 0.31 -0.75 4.29 3.67 1sjiB1 GLU 59 HB2 -0.16 0.11 0.15 -0.04 2.09 2.14 1sjiB1 GLU 59 HB3 -0.23 -0.00 -0.01 -0.04 1.99 1.70 1sjiB1 GLU 59 HG2 0.14 0.05 -0.03 -0.04 2.34 2.46 1sjiB1 GLU 59 HG3 -0.02 -0.04 0.06 -0.04 2.34 2.30 1sjiB1 LEU 60 H -0.35 0.66 -0.09 -0.55 8.37 8.04 1sjiB1 LEU 60 HA -0.14 -0.01 0.55 -0.75 4.35 4.00 1sjiB1 LEU 60 HB2 -0.34 -0.01 0.14 -0.04 1.64 1.40 1sjiB1 LEU 60 HB3 -0.21 0.11 0.19 -0.04 1.64 1.69 1sjiB1 LEU 60 HG -0.10 -0.01 -0.11 -0.04 1.64 1.38 1sjiB1 LEU 60 HD13 -0.01 0.01 0.14 -0.04 0.93 1.03 1sjiB1 LEU 60 HD23 -0.09 -0.03 0.03 -0.04 0.89 0.75 1sjiB1 VAL 61 H -0.27 0.62 0.03 -0.55 8.24 8.07 1sjiB1 VAL 61 HA -0.19 0.02 0.48 -0.75 4.13 3.69 1sjiB1 VAL 61 HB -0.54 0.06 0.14 -0.04 2.12 1.74 1sjiB1 VAL 61 HG13 -0.18 -0.01 -0.19 -0.04 0.97 0.55 1sjiB1 VAL 61 HG23 -0.22 0.09 -0.01 -0.04 0.95 0.76 1sjiB1 ALA 62 H -0.75 0.71 0.01 -0.55 8.40 7.83 1sjiB1 ALA 62 HA -0.79 0.00 0.25 -0.75 4.34 3.06 1sjiB1 ALA 62 HB3 -0.36 0.02 0.02 -0.04 1.41 1.05 1sjiB1 GLN 63 H -0.15 0.37 -0.43 -0.55 8.47 7.72 1sjiB1 GLN 63 HA -0.01 0.01 0.55 -0.75 4.36 4.16 1sjiB1 GLN 63 HB2 0.06 -0.05 0.09 -0.04 2.15 2.21 1sjiB1 GLN 63 HB3 -0.01 0.19 0.16 -0.04 2.02 2.32 1sjiB1 GLN 63 HG2 0.03 0.04 -0.37 -0.04 2.40 2.06 1sjiB1 GLN 63 HG3 0.03 -0.04 -0.02 -0.04 2.39 2.32 1sjiB1 GLN 63 HE21 0.07 0.18 -0.54 -0.04 6.97 6.64 1sjiB1 GLN 63 HE22 0.05 0.00 -0.23 -0.04 7.69 7.47 1sjiB1 VAL 64 H -0.08 0.47 -0.02 -0.55 8.24 8.05 1sjiB1 VAL 64 HA 0.00 0.01 0.56 -0.75 4.13 3.94 1sjiB1 VAL 64 HB -0.07 0.14 0.28 -0.04 2.12 2.43 1sjiB1 VAL 64 HG13 -0.01 -0.03 -0.06 -0.04 0.97 0.84 1sjiB1 VAL 64 HG23 -0.02 -0.01 0.09 -0.04 0.95 0.97 1sjiB1 LEU 65 H -0.04 0.50 -0.23 -0.55 8.37 8.06 1sjiB1 LEU 65 HA 0.06 0.22 0.69 -0.75 4.35 4.56 1sjiB1 LEU 65 HB2 0.16 0.04 -0.09 -0.04 1.64 1.70 1sjiB1 LEU 65 HB3 0.14 -0.07 0.02 -0.04 1.64 1.69 1sjiB1 LEU 65 HG 0.02 -0.02 -0.16 -0.04 1.64 1.45 1sjiB1 LEU 65 HD13 0.13 -0.01 -0.09 -0.04 0.93 0.92 1sjiB1 LEU 65 HD23 0.04 0.04 -0.12 -0.04 0.89 0.82 1sjiB1 GLU 66 H 0.03 0.28 -0.61 -0.55 8.60 7.75 1sjiB1 GLU 66 HA 0.05 0.12 0.25 -0.75 4.29 3.95 1sjiB1 GLU 66 HB2 0.01 0.15 0.17 -0.04 2.09 2.38 1sjiB1 GLU 66 HB3 0.03 -0.09 0.08 -0.04 1.99 1.97 1sjiB1 GLU 66 HG2 -0.09 -0.04 -0.07 -0.04 2.34 2.10 1sjiB1 GLU 66 HG3 -0.01 0.01 0.06 -0.04 2.34 2.37 1sjiB1 HIS 67 H 0.13 0.21 -0.26 -0.55 8.41 7.94 1sjiB1 HIS 67 HA 0.07 -0.19 1.11 -0.75 4.63 4.86 1sjiB1 HIS 67 HB2 0.04 -0.04 0.02 -0.04 3.26 3.24 1sjiB1 HIS 67 HB3 0.04 0.01 0.18 -0.04 3.20 3.39 1sjiB1 HIS 67 HD2 0.09 -0.15 0.32 -0.04 6.97 7.19 1sjiB1 HIS 67 HE1 0.05 -0.02 0.03 -0.04 7.75 7.76 1sjiB1 LYS 68 H 0.27 -0.09 0.22 -0.55 8.42 8.27 1sjiB1 LYS 68 HA 0.05 0.03 0.14 -0.75 4.32 3.79 1sjiB1 LYS 68 HB2 0.08 0.07 0.13 -0.04 1.87 2.11 1sjiB1 LYS 68 HB3 0.09 0.09 -0.08 -0.04 1.79 1.84 1sjiB1 LYS 68 HG2 0.04 -0.03 -0.05 -0.04 1.46 1.38 1sjiB1 LYS 68 HG3 0.03 0.01 -0.03 -0.04 1.46 1.43 1sjiB1 LYS 68 HD2 0.03 -0.02 0.06 -0.04 1.69 1.72 1sjiB1 LYS 68 HD3 0.03 0.02 0.05 -0.04 1.68 1.75 1sjiB1 LYS 68 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 1sjiB1 LYS 68 HE3 0.01 0.00 -0.01 -0.04 2.99 2.95 1sjiB1 ASP 69 H 0.24 0.15 0.19 -0.55 8.40 8.44 1sjiB1 ASP 69 HA 0.20 0.20 0.58 -0.75 4.63 4.86 1sjiB1 ASP 69 HB2 0.27 0.02 0.11 -0.04 2.71 3.08 1sjiB1 ASP 69 HB3 0.09 0.04 -0.64 -0.04 2.70 2.14 1sjiB1 ILE 70 H 0.01 0.16 0.17 -0.55 8.25 8.04 1sjiB1 ILE 70 HA -0.14 0.13 0.72 -0.75 4.18 4.13 1sjiB1 ILE 70 HB -0.20 -0.01 -0.06 -0.04 1.89 1.59 1sjiB1 ILE 70 HG12 -0.07 -0.05 -0.08 -0.04 1.49 1.25 1sjiB1 ILE 70 HG13 -0.08 0.06 -0.02 -0.04 1.21 1.14 1sjiB1 ILE 70 HG23 -0.54 -0.04 -0.11 -0.04 0.93 0.20 1sjiB1 ILE 70 HD13 0.04 -0.01 -0.32 -0.04 0.88 0.55 1sjiB1 GLY 71 H -0.52 0.13 0.23 -0.55 8.43 7.72 1sjiB1 GLY 71 HA2 -1.03 0.20 1.05 -0.51 4.01 3.73 1sjiB1 GLY 71 HA3 -0.89 0.03 0.31 -0.51 4.01 2.94 1sjiB1 PHE 72 H -0.08 0.24 0.15 -0.55 8.34 8.09 1sjiB1 PHE 72 HA -0.01 0.36 1.08 -0.75 4.62 5.29 1sjiB1 PHE 72 HB2 -0.05 0.03 0.09 -0.04 3.15 3.19 1sjiB1 PHE 72 HB3 -0.01 -0.02 -0.01 -0.04 3.06 2.98 1sjiB1 PHE 72 HD2 -0.08 0.05 -0.08 -0.04 7.28 7.13 1sjiB1 PHE 72 HE2 -0.08 0.05 -0.18 -0.04 7.38 7.13 1sjiB1 PHE 72 HZ -0.06 0.03 -0.22 -0.04 7.32 7.03 1sjiB1 VAL 73 H 0.15 0.61 0.40 -0.55 8.24 8.85 1sjiB1 VAL 73 HA 0.17 0.33 1.04 -0.75 4.13 4.92 1sjiB1 VAL 73 HB 0.18 -0.13 -0.00 -0.04 2.12 2.12 1sjiB1 VAL 73 HG13 0.15 -0.00 -0.32 -0.04 0.97 0.76 1sjiB1 VAL 73 HG23 0.19 0.01 -0.25 -0.04 0.95 0.86 1sjiB1 MET 74 H 0.20 0.35 0.36 -0.55 8.47 8.84 1sjiB1 MET 74 HA 0.33 0.25 0.99 -0.75 4.52 5.33 1sjiB1 MET 74 HB2 0.22 -0.03 0.05 -0.04 2.15 2.35 1sjiB1 MET 74 HB3 0.36 -0.05 -0.06 -0.04 2.03 2.24 1sjiB1 MET 74 HG2 0.22 0.03 -0.36 -0.04 2.63 2.48 1sjiB1 MET 74 HG3 0.25 -0.02 -0.13 -0.04 2.56 2.62 1sjiB1 MET 74 HE3 0.12 -0.02 -0.08 -0.04 2.10 2.09 1sjiB1 VAL 75 H 0.31 0.57 0.09 -0.55 8.24 8.67 1sjiB1 VAL 75 HA 0.14 0.17 1.02 -0.75 4.13 4.71 1sjiB1 VAL 75 HB 0.38 -0.05 0.01 -0.04 2.12 2.42 1sjiB1 VAL 75 HG13 0.08 0.04 -0.04 -0.04 0.97 1.01 1sjiB1 VAL 75 HG23 0.30 -0.02 -0.31 -0.04 0.95 0.88 1sjiB1 ASP 76 H 0.01 0.13 0.07 -0.55 8.40 8.06 1sjiB1 ASP 76 HA -0.63 0.16 0.62 -0.75 4.63 4.03 1sjiB1 ASP 76 HB2 -0.06 -0.00 0.07 -0.04 2.71 2.68 1sjiB1 ASP 76 HB3 -0.06 0.07 -0.03 -0.04 2.70 2.65 1sjiB1 ALA 77 H -0.19 0.05 0.41 -0.55 8.40 8.13 1sjiB1 ALA 77 HA 0.13 0.24 0.68 -0.75 4.34 4.64 1sjiB1 ALA 77 HB3 0.01 -0.02 -0.01 -0.04 1.41 1.35 1sjiB1 LYS 78 H -0.06 -0.09 0.00 -0.55 8.42 7.72 1sjiB1 LYS 78 HA -0.02 0.20 0.83 -0.75 4.32 4.59 1sjiB1 LYS 78 HB2 -0.04 -0.00 0.01 -0.04 1.87 1.80 1sjiB1 LYS 78 HB3 -0.04 -0.12 0.14 -0.04 1.79 1.73 1sjiB1 LYS 78 HG2 -0.02 -0.02 -0.14 -0.04 1.46 1.24 1sjiB1 LYS 78 HG3 -0.02 0.05 0.03 -0.04 1.46 1.49 1sjiB1 LYS 78 HD2 -0.02 0.01 -0.03 -0.04 1.69 1.61 1sjiB1 LYS 78 HD3 -0.03 -0.03 -0.02 -0.04 1.68 1.57 1sjiB1 LYS 78 HE2 -0.02 -0.01 -0.01 -0.04 2.99 2.91 1sjiB1 LYS 78 HE3 -0.02 -0.01 -0.03 -0.04 2.99 2.90 1sjiB1 LYS 79 H -0.04 -0.00 0.07 -0.55 8.42 7.90 1sjiB1 LYS 79 HA -0.02 0.12 0.69 -0.75 4.32 4.36 1sjiB1 LYS 79 HB2 -0.01 0.02 0.14 -0.04 1.87 1.98 1sjiB1 LYS 79 HB3 -0.02 -0.02 0.13 -0.04 1.79 1.85 1sjiB1 LYS 79 HG2 -0.00 0.02 0.02 -0.04 1.46 1.46 1sjiB1 LYS 79 HG3 -0.02 -0.04 -0.11 -0.04 1.46 1.25 1sjiB1 LYS 79 HD2 -0.01 0.00 -0.08 -0.04 1.69 1.56 1sjiB1 LYS 79 HD3 -0.00 -0.02 0.04 -0.04 1.68 1.66 1sjiB1 LYS 79 HE2 0.02 -0.04 0.00 -0.04 2.99 2.93 1sjiB1 LYS 79 HE3 0.03 -0.00 -0.02 -0.04 2.99 2.96 1sjiB1 GLU 80 H -0.03 0.08 0.10 -0.55 8.60 8.21 1sjiB1 GLU 80 HA -0.06 -0.14 0.33 -0.75 4.29 3.65 1sjiB1 GLU 80 HB2 -0.02 -0.14 -0.31 -0.04 2.09 1.57 1sjiB1 GLU 80 HB3 -0.03 0.24 0.09 -0.04 1.99 2.26 1sjiB1 GLU 80 HG2 -0.02 0.34 0.17 -0.04 2.34 2.79 1sjiB1 GLU 80 HG3 -0.10 0.11 0.12 -0.04 2.34 2.43 1sjiB1 ALA 81 H -0.04 0.09 -0.51 -0.55 8.40 7.40 1sjiB1 ALA 81 HA -0.04 0.24 0.35 -0.75 4.34 4.13 1sjiB1 ALA 81 HB3 -0.02 0.03 -0.15 -0.04 1.41 1.24 1sjiB1 LYS 82 H -0.08 -0.02 -0.23 -0.55 8.42 7.54 1sjiB1 LYS 82 HA -0.09 0.21 0.85 -0.75 4.32 4.53 1sjiB1 LYS 82 HB2 -0.08 -0.06 0.05 -0.04 1.87 1.74 1sjiB1 LYS 82 HB3 -0.08 0.04 -0.04 -0.04 1.79 1.67 1sjiB1 LYS 82 HG2 -0.05 0.08 -0.01 -0.04 1.46 1.43 1sjiB1 LYS 82 HG3 -0.05 -0.01 -0.07 -0.04 1.46 1.29 1sjiB1 LYS 82 HD2 -0.04 -0.01 -0.02 -0.04 1.69 1.57 1sjiB1 LYS 82 HD3 -0.05 0.01 -0.02 -0.04 1.68 1.58 1sjiB1 LYS 82 HE2 -0.03 0.03 -0.02 -0.04 2.99 2.92 1sjiB1 LYS 82 HE3 -0.03 0.00 -0.03 -0.04 2.99 2.89 1sjiB1 LEU 83 H -0.16 0.04 -0.20 -0.55 8.37 7.50 1sjiB1 LEU 83 HA -0.33 0.10 0.52 -0.75 4.35 3.88 1sjiB1 LEU 83 HB2 -0.31 -0.04 0.05 -0.04 1.64 1.29 1sjiB1 LEU 83 HB3 -0.24 -0.00 0.14 -0.04 1.64 1.49 1sjiB1 LEU 83 HG -0.83 -0.06 -0.11 -0.04 1.64 0.60 1sjiB1 LEU 83 HD13 -0.29 -0.01 -0.19 -0.04 0.93 0.40 1sjiB1 LEU 83 HD23 -1.12 0.04 -0.24 -0.04 0.89 -0.48 1sjiB1 ALA 84 H -0.30 -0.04 -0.33 -0.55 8.40 7.19 1sjiB1 ALA 84 HA -0.54 0.08 0.34 -0.75 4.34 3.47 1sjiB1 ALA 84 HB3 -0.27 0.13 -0.19 -0.04 1.41 1.04 1sjiB1 LYS 85 H -0.19 0.39 -0.15 -0.55 8.42 7.91 1sjiB1 LYS 85 HA -0.17 0.12 0.60 -0.75 4.32 4.11 1sjiB1 LYS 85 HB2 -0.08 0.00 0.10 -0.04 1.87 1.84 1sjiB1 LYS 85 HB3 -0.09 0.10 0.12 -0.04 1.79 1.88 1sjiB1 LYS 85 HG2 -0.11 0.09 0.38 -0.04 1.46 1.78 1sjiB1 LYS 85 HG3 -0.10 0.02 0.08 -0.04 1.46 1.41 1sjiB1 LYS 85 HD2 -0.05 0.04 0.05 -0.04 1.69 1.69 1sjiB1 LYS 85 HD3 -0.06 -0.10 0.05 -0.04 1.68 1.54 1sjiB1 LYS 85 HE2 -0.04 -0.03 -0.01 -0.04 2.99 2.88 1sjiB1 LYS 85 HE3 -0.06 -0.02 -0.02 -0.04 2.99 2.85 1sjiB1 LYS 86 H -0.21 0.37 0.08 -0.55 8.42 8.10 1sjiB1 LYS 86 HA -0.12 0.20 0.66 -0.75 4.32 4.31 1sjiB1 LYS 86 HB2 -0.20 -0.06 0.11 -0.04 1.87 1.68 1sjiB1 LYS 86 HB3 -0.10 0.02 0.14 -0.04 1.79 1.82 1sjiB1 LYS 86 HG2 -0.06 0.04 0.01 -0.04 1.46 1.41 1sjiB1 LYS 86 HG3 -0.09 0.01 -0.05 -0.04 1.46 1.29 1sjiB1 LYS 86 HD2 -0.05 0.00 -0.05 -0.04 1.69 1.55 1sjiB1 LYS 86 HD3 -0.10 -0.09 -0.12 -0.04 1.68 1.33 1sjiB1 LYS 86 HE2 -0.03 -0.01 -0.02 -0.04 2.99 2.88 1sjiB1 LYS 86 HE3 -0.00 0.04 -0.01 -0.04 2.99 2.98 1sjiB1 LEU 87 H -0.37 0.05 -0.96 -0.55 8.37 6.54 1sjiB1 LEU 87 HA -0.26 0.17 0.48 -0.75 4.35 3.99 1sjiB1 LEU 87 HB2 -1.18 0.05 -0.04 -0.04 1.64 0.43 1sjiB1 LEU 87 HB3 -1.41 0.01 -0.06 -0.04 1.64 0.15 1sjiB1 LEU 87 HG -0.35 -0.04 -0.40 -0.04 1.64 0.81 1sjiB1 LEU 87 HD13 -0.42 -0.00 -0.27 -0.04 0.93 0.20 1sjiB1 LEU 87 HD23 -0.02 0.01 -0.07 -0.04 0.89 0.77 1sjiB1 GLY 88 H -0.32 0.15 -0.03 -0.55 8.43 7.68 1sjiB1 GLY 88 HA2 -0.10 0.04 0.28 -0.51 4.01 3.72 1sjiB1 GLY 88 HA3 -0.09 0.19 0.73 -0.51 4.01 4.33 1sjiB1 PHE 89 H -0.34 0.23 -0.11 -0.55 8.34 7.56 1sjiB1 PHE 89 HA -0.31 0.00 0.19 -0.75 4.62 3.75 1sjiB1 PHE 89 HB2 -0.70 -0.01 0.02 -0.04 3.15 2.42 1sjiB1 PHE 89 HB3 -0.64 -0.01 -0.04 -0.04 3.06 2.32 1sjiB1 PHE 89 HD2 -0.44 -0.03 -0.16 -0.04 7.28 6.61 1sjiB1 PHE 89 HE2 -0.09 0.02 -0.14 -0.04 7.38 7.12 1sjiB1 PHE 89 HZ 0.04 0.01 -0.13 -0.04 7.32 7.20 1sjiB1 ASP 90 H 0.11 0.21 0.28 -0.55 8.40 8.46 1sjiB1 ASP 90 HA 0.09 0.09 0.49 -0.75 4.63 4.54 1sjiB1 ASP 90 HB2 0.09 -0.04 0.13 -0.04 2.71 2.85 1sjiB1 ASP 90 HB3 0.06 0.05 0.15 -0.04 2.70 2.92 1sjiB1 GLU 91 H 0.43 0.14 -0.22 -0.55 8.60 8.40 1sjiB1 GLU 91 HA 0.22 0.02 0.48 -0.75 4.29 4.26 1sjiB1 GLU 91 HB2 0.08 -0.01 0.07 -0.04 2.09 2.19 1sjiB1 GLU 91 HB3 0.12 0.13 -0.15 -0.04 1.99 2.05 1sjiB1 GLU 91 HG2 0.08 0.06 -0.13 -0.04 2.34 2.31 1sjiB1 GLU 91 HG3 0.08 0.01 -0.07 -0.04 2.34 2.32 1sjiB1 GLU 92 H -0.00 0.12 0.08 -0.55 8.60 8.25 1sjiB1 GLU 92 HA -0.92 0.05 0.25 -0.75 4.29 2.92 1sjiB1 GLU 92 HB2 -0.11 0.02 0.08 -0.04 2.09 2.03 1sjiB1 GLU 92 HB3 -0.23 -0.04 -0.04 -0.04 1.99 1.64 1sjiB1 GLU 92 HG2 -0.36 -0.03 -0.13 -0.04 2.34 1.78 1sjiB1 GLU 92 HG3 -0.12 0.04 0.00 -0.04 2.34 2.23 1sjiB1 GLY 93 H -0.45 0.32 0.33 -0.55 8.43 8.08 1sjiB1 GLY 93 HA2 -0.08 -0.10 0.40 -0.51 4.01 3.72 1sjiB1 GLY 93 HA3 -0.05 0.07 0.62 -0.51 4.01 4.14 1sjiB1 SER 94 H -0.09 0.22 -0.04 -0.55 8.46 8.01 1sjiB1 SER 94 HA 0.02 0.10 0.56 -0.75 4.49 4.42 1sjiB1 SER 94 HB2 -0.30 -0.07 0.02 -0.04 3.95 3.56 1sjiB1 SER 94 HB3 -0.41 0.14 0.02 -0.04 3.93 3.64 1sjiB1 LEU 95 H 0.01 0.32 0.20 -0.55 8.37 8.35 1sjiB1 LEU 95 HA 0.19 0.10 0.94 -0.75 4.35 4.83 1sjiB1 LEU 95 HB2 0.38 -0.04 0.06 -0.04 1.64 1.99 1sjiB1 LEU 95 HB3 0.21 0.13 0.20 -0.04 1.64 2.14 1sjiB1 LEU 95 HG 0.11 0.12 -0.13 -0.04 1.64 1.69 1sjiB1 LEU 95 HD13 0.16 -0.04 -0.08 -0.04 0.93 0.93 1sjiB1 LEU 95 HD23 -0.31 -0.02 -0.11 -0.04 0.89 0.40 1sjiB1 TYR 96 H -0.01 0.55 0.28 -0.55 8.29 8.56 1sjiB1 TYR 96 HA 0.09 0.31 0.83 -0.75 4.56 5.04 1sjiB1 TYR 96 HB2 -0.26 -0.03 0.05 -0.04 3.06 2.78 1sjiB1 TYR 96 HB3 0.01 -0.01 -0.03 -0.04 2.98 2.91 1sjiB1 TYR 96 HD2 -0.44 0.05 -0.10 -0.04 7.15 6.62 1sjiB1 TYR 96 HE2 -0.02 -0.01 -0.07 -0.04 6.85 6.70 1sjiB1 VAL 97 H 0.27 0.45 0.21 -0.55 8.24 8.62 1sjiB1 VAL 97 HA 0.10 0.13 0.83 -0.75 4.13 4.43 1sjiB1 VAL 97 HB 0.20 -0.02 0.14 -0.04 2.12 2.40 1sjiB1 VAL 97 HG13 -0.01 -0.01 -0.14 -0.04 0.97 0.77 1sjiB1 VAL 97 HG23 0.28 -0.01 -0.31 -0.04 0.95 0.88 1sjiB1 LEU 98 H 0.08 0.70 0.34 -0.55 8.37 8.94 1sjiB1 LEU 98 HA 0.08 0.30 1.25 -0.75 4.35 5.23 1sjiB1 LEU 98 HB2 0.08 -0.01 0.24 -0.04 1.64 1.92 1sjiB1 LEU 98 HB3 0.05 0.04 0.02 -0.04 1.64 1.70 1sjiB1 LEU 98 HG 0.09 0.03 -0.04 -0.04 1.64 1.68 1sjiB1 LEU 98 HD13 0.23 0.01 -0.17 -0.04 0.93 0.95 1sjiB1 LEU 98 HD23 0.12 -0.00 -0.04 -0.04 0.89 0.93 1sjiB1 LYS 99 H 0.01 0.14 0.20 -0.55 8.42 8.22 1sjiB1 LYS 99 HA -0.00 0.41 1.23 -0.75 4.32 5.20 1sjiB1 LYS 99 HB2 -0.03 -0.03 -0.28 -0.04 1.87 1.49 1sjiB1 LYS 99 HB3 -0.03 -0.12 0.08 -0.04 1.79 1.68 1sjiB1 LYS 99 HG2 -0.03 0.04 -0.26 -0.04 1.46 1.17 1sjiB1 LYS 99 HG3 -0.04 -0.00 -0.14 -0.04 1.46 1.23 1sjiB1 LYS 99 HD2 -0.07 0.01 -0.08 -0.04 1.69 1.50 1sjiB1 LYS 99 HD3 -0.05 -0.17 -0.02 -0.04 1.68 1.39 1sjiB1 LYS 99 HE2 -0.04 -0.13 -0.09 -0.04 2.99 2.69 1sjiB1 LYS 99 HE3 -0.05 0.04 -0.14 -0.04 2.99 2.80 1sjiB1 GLY 100 H -0.03 0.20 0.14 -0.55 8.43 8.19 1sjiB1 GLY 100 HA2 -0.03 0.17 0.57 -0.51 4.01 4.21 1sjiB1 GLY 100 HA3 -0.04 0.05 0.39 -0.51 4.01 3.89 1sjiB1 ASP 101 H -0.02 -0.07 -1.25 -0.55 8.40 6.51 1sjiB1 ASP 101 HA -0.00 -0.17 0.02 -0.75 4.63 3.72 1sjiB1 ASP 101 HB2 -0.02 0.06 -0.15 -0.04 2.71 2.56 1sjiB1 ASP 101 HB3 -0.01 -0.01 -0.10 -0.04 2.70 2.53 1sjiB1 ARG 102 H -0.01 0.06 0.19 -0.55 8.46 8.15 1sjiB1 ARG 102 HA -0.02 0.16 0.40 -0.75 4.34 4.13 1sjiB1 ARG 102 HB2 -0.03 0.03 -0.03 -0.04 1.90 1.82 1sjiB1 ARG 102 HB3 -0.08 0.10 -0.23 -0.04 1.80 1.55 1sjiB1 ARG 102 HG2 -0.03 -0.27 -0.08 -0.04 1.67 1.24 1sjiB1 ARG 102 HG3 -0.01 0.00 -0.24 -0.04 1.67 1.38 1sjiB1 ARG 102 HD2 -0.05 0.03 -0.04 -0.04 3.22 3.11 1sjiB1 ARG 102 HD3 -0.07 0.15 -0.13 -0.04 3.22 3.12 1sjiB1 THR 103 H 0.03 0.25 0.06 -0.55 8.28 8.07 1sjiB1 THR 103 HA 0.11 0.38 1.01 -0.75 4.39 5.14 1sjiB1 THR 103 HB 0.07 -0.02 0.07 -0.04 4.32 4.40 1sjiB1 THR 103 HG23 0.13 -0.01 -0.12 -0.04 1.22 1.19 1sjiB1 ILE 104 H 0.14 0.35 0.24 -0.55 8.25 8.43 1sjiB1 ILE 104 HA 0.21 0.10 0.65 -0.75 4.18 4.37 1sjiB1 ILE 104 HB 0.22 -0.04 0.16 -0.04 1.89 2.19 1sjiB1 ILE 104 HG12 0.04 0.15 -0.08 -0.04 1.49 1.55 1sjiB1 ILE 104 HG13 0.10 0.07 -0.02 -0.04 1.21 1.32 1sjiB1 ILE 104 HG23 0.43 -0.05 0.05 -0.04 0.93 1.32 1sjiB1 ILE 104 HD13 0.01 -0.04 -0.04 -0.04 0.88 0.78 1sjiB1 GLU 105 H 0.26 0.18 0.23 -0.55 8.60 8.72 1sjiB1 GLU 105 HA 0.23 0.14 0.56 -0.75 4.29 4.46 1sjiB1 GLU 105 HB2 0.10 -0.01 0.06 -0.04 2.09 2.21 1sjiB1 GLU 105 HB3 0.24 0.02 0.09 -0.04 1.99 2.30 1sjiB1 GLU 105 HG2 0.14 0.03 0.07 -0.04 2.34 2.54 1sjiB1 GLU 105 HG3 0.19 -0.02 0.20 -0.04 2.34 2.68 1sjiB1 PHE 106 H 0.47 0.00 -0.27 -0.55 8.34 7.99 1sjiB1 PHE 106 HA 0.01 -0.06 0.38 -0.75 4.62 4.20 1sjiB1 PHE 106 HB2 -0.30 -0.09 0.01 -0.04 3.15 2.73 1sjiB1 PHE 106 HB3 -0.16 0.19 0.17 -0.04 3.06 3.21 1sjiB1 PHE 106 HD2 -1.51 -0.08 0.02 -0.04 7.28 5.67 1sjiB1 PHE 106 HE2 -0.42 -0.09 -0.13 -0.04 7.38 6.69 1sjiB1 PHE 106 HZ -0.22 -0.00 -0.27 -0.04 7.32 6.78 1sjiB1 ASP 107 H -0.16 -0.01 0.00 -0.55 8.40 7.69 1sjiB1 ASP 107 HA -0.23 0.16 0.70 -0.75 4.63 4.51 1sjiB1 ASP 107 HB2 -0.14 0.01 0.09 -0.04 2.71 2.62 1sjiB1 ASP 107 HB3 0.04 -0.28 0.09 -0.04 2.70 2.51 1sjiB1 GLY 108 H 0.52 -0.06 0.04 -0.55 8.43 8.38 1sjiB1 GLY 108 HA2 0.09 -0.31 0.32 -0.51 4.01 3.60 1sjiB1 GLY 108 HA3 -0.38 0.77 1.08 -0.51 4.01 4.98 1sjiB1 GLU 109 H 0.17 0.20 0.19 -0.55 8.60 8.61 1sjiB1 GLU 109 HA 0.41 -0.04 0.33 -0.75 4.29 4.24 1sjiB1 GLU 109 HB2 0.19 -0.00 0.13 -0.04 2.09 2.38 1sjiB1 GLU 109 HB3 0.15 0.01 0.13 -0.04 1.99 2.24 1sjiB1 GLU 109 HG2 0.13 -0.02 -0.62 -0.04 2.34 1.80 1sjiB1 GLU 109 HG3 0.16 0.01 -0.06 -0.04 2.34 2.40 1sjiB1 PHE 110 H 0.29 0.13 0.12 -0.55 8.34 8.33 1sjiB1 PHE 110 HA 0.08 0.15 0.60 -0.75 4.62 4.69 1sjiB1 PHE 110 HB2 -0.03 0.04 0.18 -0.04 3.15 3.31 1sjiB1 PHE 110 HB3 -0.07 -0.05 0.26 -0.04 3.06 3.16 1sjiB1 PHE 110 HD2 -0.09 -0.00 -0.05 -0.04 7.28 7.10 1sjiB1 PHE 110 HE2 -0.23 0.04 0.01 -0.04 7.38 7.16 1sjiB1 PHE 110 HZ -0.51 0.00 -0.03 -0.04 7.32 6.74 1sjiB1 ALA 111 H -0.06 0.59 0.28 -0.55 8.40 8.66 1sjiB1 ALA 111 HA 0.01 0.16 0.66 -0.75 4.34 4.41 1sjiB1 ALA 111 HB3 0.02 0.02 -0.06 -0.04 1.41 1.35 1sjiB1 ALA 112 H -0.06 0.22 0.14 -0.55 8.40 8.15 1sjiB1 ALA 112 HA -0.15 0.08 0.13 -0.75 4.34 3.65 1sjiB1 ALA 112 HB3 -0.10 0.05 0.05 -0.04 1.41 1.37 1sjiB1 ASP 113 H -0.04 0.05 -0.28 -0.55 8.40 7.58 1sjiB1 ASP 113 HA -0.02 0.17 0.57 -0.75 4.63 4.60 1sjiB1 ASP 113 HB2 -0.01 0.07 0.01 -0.04 2.71 2.74 1sjiB1 ASP 113 HB3 -0.02 0.03 0.04 -0.04 2.70 2.72 1sjiB1 VAL 114 H -0.02 0.11 -0.10 -0.55 8.24 7.69 1sjiB1 VAL 114 HA 0.06 0.07 0.43 -0.75 4.13 3.93 1sjiB1 VAL 114 HB 0.03 0.16 0.26 -0.04 2.12 2.53 1sjiB1 VAL 114 HG13 0.20 0.01 -0.17 -0.04 0.97 0.97 1sjiB1 VAL 114 HG23 0.04 -0.04 0.01 -0.04 0.95 0.92 1sjiB1 LEU 115 H -0.14 0.45 0.02 -0.55 8.37 8.15 1sjiB1 LEU 115 HA -0.29 0.08 0.24 -0.75 4.35 3.63 1sjiB1 LEU 115 HB2 -0.26 -0.02 0.01 -0.04 1.64 1.34 1sjiB1 LEU 115 HB3 -0.17 0.02 -0.18 -0.04 1.64 1.28 1sjiB1 LEU 115 HG -0.46 -0.02 -0.09 -0.04 1.64 1.03 1sjiB1 LEU 115 HD13 -0.83 0.01 -0.04 -0.04 0.93 0.03 1sjiB1 LEU 115 HD23 -0.89 0.00 -0.05 -0.04 0.89 -0.09 1sjiB1 VAL 116 H -0.05 0.35 -0.42 -0.55 8.24 7.57 1sjiB1 VAL 116 HA 0.02 -0.01 0.26 -0.75 4.13 3.64 1sjiB1 VAL 116 HB -0.01 0.06 0.18 -0.04 2.12 2.30 1sjiB1 VAL 116 HG13 0.01 -0.00 -0.10 -0.04 0.97 0.84 1sjiB1 VAL 116 HG23 -0.05 0.01 0.08 -0.04 0.95 0.95 1sjiB1 GLU 117 H 0.03 0.43 -0.23 -0.55 8.60 8.29 1sjiB1 GLU 117 HA 0.03 0.03 0.35 -0.75 4.29 3.94 1sjiB1 GLU 117 HB2 0.08 0.16 0.21 -0.04 2.09 2.50 1sjiB1 GLU 117 HB3 0.06 -0.04 0.00 -0.04 1.99 1.98 1sjiB1 GLU 117 HG2 0.03 -0.04 0.03 -0.04 2.34 2.32 1sjiB1 GLU 117 HG3 0.03 0.11 0.12 -0.04 2.34 2.55 1sjiB1 PHE 118 H 0.19 0.47 -0.19 -0.55 8.34 8.25 1sjiB1 PHE 118 HA -0.01 0.01 0.32 -0.75 4.62 4.18 1sjiB1 PHE 118 HB2 0.12 -0.02 0.03 -0.04 3.15 3.24 1sjiB1 PHE 118 HB3 -0.10 0.09 0.19 -0.04 3.06 3.19 1sjiB1 PHE 118 HD2 -0.08 -0.02 -0.03 -0.04 7.28 7.11 1sjiB1 PHE 118 HE2 -0.09 0.00 -0.02 -0.04 7.38 7.23 1sjiB1 PHE 118 HZ 0.24 -0.15 -0.02 -0.04 7.32 7.36 1sjiB1 LEU 119 H 0.12 0.77 0.02 -0.55 8.37 8.74 1sjiB1 LEU 119 HA -0.16 -0.03 0.35 -0.75 4.35 3.76 1sjiB1 LEU 119 HB2 0.06 0.09 0.09 -0.04 1.64 1.84 1sjiB1 LEU 119 HB3 0.01 -0.05 -0.01 -0.04 1.64 1.56 1sjiB1 LEU 119 HG 0.14 0.18 0.05 -0.04 1.64 1.97 1sjiB1 LEU 119 HD13 0.26 -0.03 -0.14 -0.04 0.93 0.98 1sjiB1 LEU 119 HD23 0.05 -0.02 -0.06 -0.04 0.89 0.81 1sjiB1 LEU 120 H 0.01 0.70 -0.11 -0.55 8.37 8.42 1sjiB1 LEU 120 HA -0.02 -0.02 0.31 -0.75 4.35 3.88 1sjiB1 LEU 120 HB2 0.01 0.33 0.17 -0.04 1.64 2.12 1sjiB1 LEU 120 HB3 0.00 -0.02 0.11 -0.04 1.64 1.69 1sjiB1 LEU 120 HG 0.01 -0.03 0.07 -0.04 1.64 1.64 1sjiB1 LEU 120 HD13 0.02 -0.01 -0.05 -0.04 0.93 0.86 1sjiB1 LEU 120 HD23 0.02 -0.01 -0.02 -0.04 0.89 0.83 1sjiB1 ASP 121 H -0.12 0.37 -0.73 -0.55 8.40 7.38 1sjiB1 ASP 121 HA -0.06 0.14 1.08 -0.75 4.63 5.04 1sjiB1 ASP 121 HB2 -0.17 0.11 0.12 -0.04 2.71 2.73 1sjiB1 ASP 121 HB3 -0.11 -0.03 -0.07 -0.04 2.70 2.45 1sjiB1 LEU 122 H -0.27 0.34 0.21 -0.55 8.37 8.10 1sjiB1 LEU 122 HA -0.18 0.03 0.53 -0.75 4.35 3.98 1sjiB1 LEU 122 HB2 -0.24 0.03 0.20 -0.04 1.64 1.60 1sjiB1 LEU 122 HB3 -0.15 -0.04 -0.07 -0.04 1.64 1.33 1sjiB1 LEU 122 HG -0.30 -0.09 -0.04 -0.04 1.64 1.18 1sjiB1 LEU 122 HD13 -0.21 -0.00 -0.07 -0.04 0.93 0.61 1sjiB1 LEU 122 HD23 -0.95 -0.02 -0.03 -0.04 0.89 -0.15 1sjiB1 ILE 123 H -0.10 0.44 0.02 -0.55 8.25 8.06 1sjiB1 ILE 123 HA -0.05 -0.03 0.34 -0.75 4.18 3.69 1sjiB1 ILE 123 HB -0.04 0.02 0.01 -0.04 1.89 1.84 1sjiB1 ILE 123 HG12 -0.05 -0.05 0.01 -0.04 1.49 1.35 1sjiB1 ILE 123 HG13 -0.02 -0.05 -0.10 -0.04 1.21 1.00 1sjiB1 ILE 123 HG23 -0.01 -0.02 -0.16 -0.04 0.93 0.70 1sjiB1 ILE 123 HD13 -0.02 0.01 0.00 -0.04 0.88 0.83 1sjiB1 GLU 124 H -0.05 0.08 -0.47 -0.55 8.60 7.62 1sjiB1 GLU 124 HA -0.02 -0.08 0.37 -0.75 4.29 3.81 1sjiB1 GLU 124 HB2 -0.03 0.23 -0.01 -0.04 2.09 2.24 1sjiB1 GLU 124 HB3 -0.01 -0.17 0.13 -0.04 1.99 1.90 1sjiB1 GLU 124 HG2 -0.03 0.16 0.09 -0.04 2.34 2.53 1sjiB1 GLU 124 HG3 -0.01 -0.08 0.07 -0.04 2.34 2.28 1sjiB1 ASP 125 H -0.01 -0.06 0.12 -0.55 8.40 7.91 1sjiB1 ASP 125 HA -0.03 0.18 0.58 -0.75 4.63 4.61 1sjiB1 ASP 125 HB2 0.02 -0.04 0.09 -0.04 2.71 2.74 1sjiB1 ASP 125 HB3 0.01 -0.06 0.12 -0.04 2.70 2.72 1sjiB1 PRO 126 HA -0.08 0.18 0.46 -0.51 4.44 4.49 1sjiB1 PRO 126 HB2 -0.22 -0.06 -0.07 -0.04 2.28 1.89 1sjiB1 PRO 126 HB3 -0.13 0.05 0.00 -0.04 2.02 1.90 1sjiB1 PRO 126 HG2 -0.10 -0.12 0.15 -0.04 2.03 1.92 1sjiB1 PRO 126 HG3 -0.11 0.07 0.11 -0.04 2.03 2.06 1sjiB1 PRO 126 HD2 -0.04 0.02 0.25 -0.04 3.68 3.87 1sjiB1 PRO 126 HD3 -0.06 0.19 0.20 -0.04 3.65 3.93 1sjiB1 VAL 127 H -0.01 0.06 -0.11 -0.55 8.24 7.63 1sjiB1 VAL 127 HA 0.01 0.38 0.81 -0.75 4.13 4.57 1sjiB1 VAL 127 HB 0.18 -0.08 -0.00 -0.04 2.12 2.18 1sjiB1 VAL 127 HG13 0.43 -0.02 -0.48 -0.04 0.97 0.86 1sjiB1 VAL 127 HG23 -0.10 -0.01 -0.21 -0.04 0.95 0.59 1sjiB1 GLU 128 H -0.13 0.67 0.34 -0.55 8.60 8.93 1sjiB1 GLU 128 HA 0.03 0.08 0.63 -0.75 4.29 4.27 1sjiB1 GLU 128 HB2 -0.42 0.04 0.22 -0.04 2.09 1.89 1sjiB1 GLU 128 HB3 0.11 -0.04 -0.05 -0.04 1.99 1.96 1sjiB1 GLU 128 HG2 -0.05 -0.00 -0.01 -0.04 2.34 2.24 1sjiB1 GLU 128 HG3 -0.27 0.15 0.05 -0.04 2.34 2.23 1sjiB1 ILE 129 H 0.09 0.16 0.18 -0.55 8.25 8.13 1sjiB1 ILE 129 HA 0.03 0.20 0.87 -0.75 4.18 4.52 1sjiB1 ILE 129 HB 0.07 0.00 0.13 -0.04 1.89 2.04 1sjiB1 ILE 129 HG12 -0.12 -0.07 -0.19 -0.04 1.49 1.07 1sjiB1 ILE 129 HG13 0.13 -0.01 -0.48 -0.04 1.21 0.81 1sjiB1 ILE 129 HG23 -0.14 -0.03 -0.15 -0.04 0.93 0.57 1sjiB1 ILE 129 HD13 0.23 0.02 -0.04 -0.04 0.88 1.04 1sjiB1 ILE 130 H -0.05 0.78 0.46 -0.55 8.25 8.88 1sjiB1 ILE 130 HA 0.02 0.03 0.81 -0.75 4.18 4.28 1sjiB1 ILE 130 HB -0.13 0.09 0.07 -0.04 1.89 1.88 1sjiB1 ILE 130 HG12 0.02 -0.05 -0.17 -0.04 1.49 1.26 1sjiB1 ILE 130 HG13 0.13 0.08 -0.24 -0.04 1.21 1.14 1sjiB1 ILE 130 HG23 -0.09 -0.06 -0.21 -0.04 0.93 0.54 1sjiB1 ILE 130 HD13 -0.41 0.02 -0.13 -0.04 0.88 0.31 1sjiB1 ASN 131 H -0.01 -0.06 0.22 -0.55 8.53 8.14 1sjiB1 ASN 131 HA -0.02 0.11 0.97 -0.75 4.76 5.07 1sjiB1 ASN 131 HB2 0.01 0.01 0.02 -0.04 2.88 2.87 1sjiB1 ASN 131 HB3 0.02 -0.01 0.09 -0.04 2.79 2.86 1sjiB1 ASN 131 HD21 0.04 0.13 -0.06 -0.04 7.03 7.10 1sjiB1 ASN 131 HD22 0.03 -0.07 0.03 -0.04 7.74 7.69 1sjiB1 SER 132 H -0.00 -0.03 0.22 -0.55 8.46 8.10 1sjiB1 SER 132 HA -0.01 0.31 0.80 -0.75 4.49 4.84 1sjiB1 SER 132 HB2 0.00 -0.03 0.23 -0.04 3.95 4.11 1sjiB1 SER 132 HB3 0.01 0.12 0.10 -0.04 3.93 4.11 1sjiB1 LYS 133 H -0.00 0.20 0.20 -0.55 8.42 8.26 1sjiB1 LYS 133 HA -0.01 0.17 0.49 -0.75 4.32 4.22 1sjiB1 LYS 133 HB2 -0.01 0.05 0.14 -0.04 1.87 2.02 1sjiB1 LYS 133 HB3 -0.00 -0.04 0.19 -0.04 1.79 1.89 1sjiB1 LYS 133 HG2 -0.00 0.02 -0.12 -0.04 1.46 1.32 1sjiB1 LYS 133 HG3 -0.00 0.06 0.02 -0.04 1.46 1.49 1sjiB1 LYS 133 HD2 -0.00 0.06 -0.01 -0.04 1.69 1.69 1sjiB1 LYS 133 HD3 -0.00 -0.00 0.02 -0.04 1.68 1.66 1sjiB1 LYS 133 HE2 0.00 0.02 -0.07 -0.04 2.99 2.91 1sjiB1 LYS 133 HE3 0.00 0.05 -0.01 -0.04 2.99 2.99 1sjiB1 LEU 134 H 0.01 0.12 0.06 -0.55 8.37 8.01 1sjiB1 LEU 134 HA 0.01 0.17 0.44 -0.75 4.35 4.21 1sjiB1 LEU 134 HB2 0.01 -0.06 0.13 -0.04 1.64 1.68 1sjiB1 LEU 134 HB3 0.02 0.08 -0.01 -0.04 1.64 1.69 1sjiB1 LEU 134 HG 0.01 -0.01 0.01 -0.04 1.64 1.61 1sjiB1 LEU 134 HD13 0.01 0.02 0.01 -0.04 0.93 0.93 1sjiB1 LEU 134 HD23 0.01 0.02 0.04 -0.04 0.89 0.92 1sjiB1 GLU 135 H 0.01 -0.10 -0.59 -0.55 8.60 7.37 1sjiB1 GLU 135 HA 0.04 0.22 0.54 -0.75 4.29 4.33 1sjiB1 GLU 135 HB2 0.00 -0.12 0.17 -0.04 2.09 2.10 1sjiB1 GLU 135 HB3 0.02 0.10 0.12 -0.04 1.99 2.19 1sjiB1 GLU 135 HG2 0.04 0.20 0.02 -0.04 2.34 2.55 1sjiB1 GLU 135 HG3 0.02 -0.10 -0.02 -0.04 2.34 2.20 1sjiB1 VAL 136 H -0.01 0.57 0.02 -0.55 8.24 8.27 1sjiB1 VAL 136 HA -0.01 0.06 0.27 -0.75 4.13 3.68 1sjiB1 VAL 136 HB -0.04 0.12 0.14 -0.04 2.12 2.30 1sjiB1 VAL 136 HG13 -0.01 0.01 0.03 -0.04 0.97 0.96 1sjiB1 VAL 136 HG23 -0.05 0.01 -0.01 -0.04 0.95 0.86 1sjiB1 GLN 137 H 0.01 0.30 -0.48 -0.55 8.47 7.75 1sjiB1 GLN 137 HA -0.01 0.10 0.36 -0.75 4.36 4.06 1sjiB1 GLN 137 HB2 0.00 -0.05 0.10 -0.04 2.15 2.16 1sjiB1 GLN 137 HB3 -0.01 0.00 -0.04 -0.04 2.02 1.94 1sjiB1 GLN 137 HG2 -0.00 0.02 -0.03 -0.04 2.40 2.35 1sjiB1 GLN 137 HG3 -0.00 0.04 0.03 -0.04 2.39 2.42 1sjiB1 GLN 137 HE21 -0.00 -0.03 -0.05 -0.04 6.97 6.85 1sjiB1 GLN 137 HE22 -0.00 0.02 -0.04 -0.04 7.69 7.63 1sjiB1 ALA 138 H 0.01 0.41 -0.18 -0.55 8.40 8.09 1sjiB1 ALA 138 HA -0.02 0.04 0.55 -0.75 4.34 4.15 1sjiB1 ALA 138 HB3 0.02 -0.01 0.14 -0.04 1.41 1.53 1sjiB1 PHE 139 H 0.03 0.42 -0.28 -0.55 8.34 7.96 1sjiB1 PHE 139 HA -0.40 0.07 0.60 -0.75 4.62 4.14 1sjiB1 PHE 139 HB2 -0.62 -0.06 -0.02 -0.04 3.15 2.41 1sjiB1 PHE 139 HB3 -0.29 0.01 0.05 -0.04 3.06 2.78 1sjiB1 PHE 139 HD2 -1.15 0.02 -0.09 -0.04 7.28 6.02 1sjiB1 PHE 139 HE2 -0.40 0.02 -0.18 -0.04 7.38 6.78 1sjiB1 PHE 139 HZ -1.00 0.03 -0.14 -0.04 7.32 6.17 1sjiB1 GLU 140 H -0.04 0.49 -0.02 -0.55 8.60 8.49 1sjiB1 GLU 140 HA -0.57 0.08 0.33 -0.75 4.29 3.37 1sjiB1 GLU 140 HB2 -0.05 -0.01 0.18 -0.04 2.09 2.17 1sjiB1 GLU 140 HB3 -0.08 -0.04 0.03 -0.04 1.99 1.86 1sjiB1 GLU 140 HG2 -0.01 0.03 0.03 -0.04 2.34 2.35 1sjiB1 GLU 140 HG3 0.20 -0.01 0.07 -0.04 2.34 2.56 1sjiB1 ARG 141 H -0.17 0.09 -0.76 -0.55 8.46 7.07 1sjiB1 ARG 141 HA -0.09 -0.01 0.44 -0.75 4.34 3.92 1sjiB1 ARG 141 HB2 -0.05 0.00 0.08 -0.04 1.90 1.88 1sjiB1 ARG 141 HB3 -0.08 0.21 0.11 -0.04 1.80 1.99 1sjiB1 ARG 141 HG2 -0.03 -0.03 -0.17 -0.04 1.67 1.40 1sjiB1 ARG 141 HG3 -0.03 -0.03 -0.01 -0.04 1.67 1.56 1sjiB1 ARG 141 HD2 -0.01 -0.03 -0.02 -0.04 3.22 3.12 1sjiB1 ARG 141 HD3 -0.00 -0.01 -0.01 -0.04 3.22 3.16 1sjiB1 ILE 142 H -0.23 0.26 -0.05 -0.55 8.25 7.68 1sjiB1 ILE 142 HA -0.09 -0.18 0.32 -0.75 4.18 3.46 1sjiB1 ILE 142 HB -0.27 0.13 0.10 -0.04 1.89 1.81 1sjiB1 ILE 142 HG12 -0.02 -0.10 0.07 -0.04 1.49 1.39 1sjiB1 ILE 142 HG13 -0.13 0.15 0.21 -0.04 1.21 1.40 1sjiB1 ILE 142 HG23 -0.05 -0.05 -0.02 -0.04 0.93 0.77 1sjiB1 ILE 142 HD13 0.10 -0.01 0.03 -0.04 0.88 0.96 1sjiB1 GLU 143 H -0.10 -0.14 0.25 -0.55 8.60 8.07 1sjiB1 GLU 143 HA -0.19 0.40 1.07 -0.75 4.29 4.82 1sjiB1 GLU 143 HB2 -0.05 -0.06 0.14 -0.04 2.09 2.08 1sjiB1 GLU 143 HB3 -0.05 0.22 -0.03 -0.04 1.99 2.08 1sjiB1 GLU 143 HG2 0.03 -0.07 0.06 -0.04 2.34 2.32 1sjiB1 GLU 143 HG3 0.03 -0.04 -0.31 -0.04 2.34 1.98 1sjiB1 ASP 144 H -0.14 -0.05 0.16 -0.55 8.40 7.82 1sjiB1 ASP 144 HA -0.84 0.24 0.86 -0.75 4.63 4.13 1sjiB1 ASP 144 HB2 0.12 -0.02 0.17 -0.04 2.71 2.93 1sjiB1 ASP 144 HB3 0.08 0.01 -0.02 -0.04 2.70 2.73 1sjiB1 GLN 145 H -0.16 0.22 -0.15 -0.55 8.47 7.83 1sjiB1 GLN 145 HA -0.03 0.14 0.82 -0.75 4.36 4.54 1sjiB1 GLN 145 HB2 -0.02 -0.07 -0.02 -0.04 2.15 2.00 1sjiB1 GLN 145 HB3 0.02 0.24 0.08 -0.04 2.02 2.31 1sjiB1 GLN 145 HG2 0.03 0.06 -0.02 -0.04 2.40 2.42 1sjiB1 GLN 145 HG3 0.02 -0.13 -0.08 -0.04 2.39 2.16 1sjiB1 GLN 145 HE21 0.14 0.21 0.09 -0.04 6.97 7.36 1sjiB1 GLN 145 HE22 0.09 -0.06 0.20 -0.04 7.69 7.88 1sjiB1 ILE 146 H -0.02 0.11 0.19 -0.55 8.25 7.98 1sjiB1 ILE 146 HA -0.19 0.29 0.58 -0.75 4.18 4.11 1sjiB1 ILE 146 HB -0.05 -0.09 0.11 -0.04 1.89 1.81 1sjiB1 ILE 146 HG12 -0.02 0.05 0.08 -0.04 1.49 1.56 1sjiB1 ILE 146 HG13 -0.00 -0.12 0.15 -0.04 1.21 1.19 1sjiB1 ILE 146 HG23 -0.35 0.01 -0.02 -0.04 0.93 0.53 1sjiB1 ILE 146 HD13 0.09 0.03 0.03 -0.04 0.88 0.99 1sjiB1 LYS 147 H -0.28 0.43 0.20 -0.55 8.42 8.21 1sjiB1 LYS 147 HA 0.02 0.14 0.67 -0.75 4.32 4.40 1sjiB1 LYS 147 HB2 0.19 -0.05 0.08 -0.04 1.87 2.05 1sjiB1 LYS 147 HB3 -0.08 0.13 -0.59 -0.04 1.79 1.21 1sjiB1 LYS 147 HG2 -0.25 -0.06 0.04 -0.04 1.46 1.15 1sjiB1 LYS 147 HG3 -0.17 -0.08 -0.15 -0.04 1.46 1.02 1sjiB1 LYS 147 HD2 -0.58 -0.08 -0.05 -0.04 1.69 0.94 1sjiB1 LYS 147 HD3 -0.35 0.08 -0.12 -0.04 1.68 1.24 1sjiB1 LYS 147 HE2 -1.22 -0.09 -0.05 -0.04 2.99 1.60 1sjiB1 LYS 147 HE3 -2.04 -0.13 -0.13 -0.04 2.99 0.65 1sjiB1 LEU 148 H -0.10 0.67 0.34 -0.55 8.37 8.74 1sjiB1 LEU 148 HA 0.10 0.25 1.02 -0.75 4.35 4.97 1sjiB1 LEU 148 HB2 -0.49 -0.04 0.11 -0.04 1.64 1.17 1sjiB1 LEU 148 HB3 0.15 -0.04 -0.07 -0.04 1.64 1.63 1sjiB1 LEU 148 HG 0.01 0.03 -0.09 -0.04 1.64 1.54 1sjiB1 LEU 148 HD13 -0.66 -0.02 -0.21 -0.04 0.93 -0.00 1sjiB1 LEU 148 HD23 0.01 -0.02 -0.14 -0.04 0.89 0.70 1sjiB1 ILE 149 H 0.23 0.54 0.32 -0.55 8.25 8.80 1sjiB1 ILE 149 HA 0.24 0.28 0.98 -0.75 4.18 4.92 1sjiB1 ILE 149 HB -0.27 0.05 -0.09 -0.04 1.89 1.53 1sjiB1 ILE 149 HG12 -0.20 -0.06 -0.33 -0.04 1.49 0.86 1sjiB1 ILE 149 HG13 -0.11 0.08 -0.18 -0.04 1.21 0.95 1sjiB1 ILE 149 HG23 0.06 0.01 -0.03 -0.04 0.93 0.93 1sjiB1 ILE 149 HD13 -0.80 -0.02 -0.19 -0.04 0.88 -0.18 1sjiB1 GLY 150 H -0.09 0.53 0.36 -0.55 8.43 8.67 1sjiB1 GLY 150 HA2 -0.22 0.28 1.07 -0.51 4.01 4.62 1sjiB1 GLY 150 HA3 -0.45 -0.03 0.26 -0.51 4.01 3.28 1sjiB1 PHE 151 H -0.28 0.51 0.22 -0.55 8.34 8.24 1sjiB1 PHE 151 HA -0.25 0.11 0.82 -0.75 4.62 4.54 1sjiB1 PHE 151 HB2 -0.19 -0.02 -0.02 -0.04 3.15 2.88 1sjiB1 PHE 151 HB3 -0.27 0.17 0.20 -0.04 3.06 3.12 1sjiB1 PHE 151 HD2 -0.07 0.19 -0.29 -0.04 7.28 7.06 1sjiB1 PHE 151 HE2 0.01 0.09 -0.22 -0.04 7.38 7.21 1sjiB1 PHE 151 HZ 0.00 -0.09 -0.10 -0.04 7.32 7.08 1sjiB1 PHE 152 H 0.36 0.53 0.31 -0.55 8.34 8.99 1sjiB1 PHE 152 HA -0.07 0.07 0.79 -0.75 4.62 4.65 1sjiB1 PHE 152 HB2 0.65 0.07 0.00 -0.04 3.15 3.83 1sjiB1 PHE 152 HB3 0.23 -0.27 0.22 -0.04 3.06 3.20 1sjiB1 PHE 152 HD2 0.21 -0.07 -0.10 -0.04 7.28 7.28 1sjiB1 PHE 152 HE2 -0.24 0.04 -0.11 -0.04 7.38 7.02 1sjiB1 PHE 152 HZ -0.02 0.05 -0.16 -0.04 7.32 7.14 1sjiB1 LYS 153 H 0.20 -0.00 0.22 -0.55 8.42 8.28 1sjiB1 LYS 153 HA -0.02 0.22 0.76 -0.75 4.32 4.52 1sjiB1 LYS 153 HB2 -0.02 0.05 0.13 -0.04 1.87 1.99 1sjiB1 LYS 153 HB3 0.02 -0.15 0.24 -0.04 1.79 1.86 1sjiB1 LYS 153 HG2 -0.02 -0.02 -0.01 -0.04 1.46 1.36 1sjiB1 LYS 153 HG3 -0.07 -0.00 -0.31 -0.04 1.46 1.04 1sjiB1 LYS 153 HD2 -0.02 0.01 -0.01 -0.04 1.69 1.63 1sjiB1 LYS 153 HD3 -0.02 0.04 0.05 -0.04 1.68 1.71 1sjiB1 LYS 153 HE2 -0.03 0.01 0.03 -0.04 2.99 2.95 1sjiB1 LYS 153 HE3 -0.01 -0.03 0.02 -0.04 2.99 2.94 1sjiB1 SER 154 H -0.16 0.06 0.23 -0.55 8.46 8.05 1sjiB1 SER 154 HA -0.82 0.27 0.72 -0.75 4.49 3.91 1sjiB1 SER 154 HB2 -0.28 -0.03 0.14 -0.04 3.95 3.74 1sjiB1 SER 154 HB3 -0.20 0.21 -0.13 -0.04 3.93 3.77 1sjiB1 GLU 155 H -0.63 0.25 0.14 -0.55 8.60 7.81 1sjiB1 GLU 155 HA -0.74 0.12 0.46 -0.75 4.29 3.38 1sjiB1 GLU 155 HB2 -0.15 -0.00 0.04 -0.04 2.09 1.93 1sjiB1 GLU 155 HB3 -0.06 0.10 0.06 -0.04 1.99 2.05 1sjiB1 GLU 155 HG2 0.02 0.05 0.02 -0.04 2.34 2.39 1sjiB1 GLU 155 HG3 -0.32 -0.09 0.08 -0.04 2.34 1.97 1sjiB1 GLU 156 H -0.20 -0.02 -0.32 -0.55 8.60 7.51 1sjiB1 GLU 156 HA 0.01 0.30 0.77 -0.75 4.29 4.62 1sjiB1 GLU 156 HB2 -0.07 -0.04 -0.04 -0.04 2.09 1.90 1sjiB1 GLU 156 HB3 -0.03 0.05 0.11 -0.04 1.99 2.08 1sjiB1 GLU 156 HG2 -0.03 0.06 -0.01 -0.04 2.34 2.32 1sjiB1 GLU 156 HG3 -0.03 0.05 -0.14 -0.04 2.34 2.17 1sjiB1 SER 157 H -0.09 0.45 -0.35 -0.55 8.46 7.92 1sjiB1 SER 157 HA 0.00 0.07 0.59 -0.75 4.49 4.41 1sjiB1 SER 157 HB2 0.05 -0.31 0.34 -0.04 3.95 3.99 1sjiB1 SER 157 HB3 0.15 0.16 0.29 -0.04 3.93 4.48 1sjiB1 GLU 158 H -0.08 0.20 0.27 -0.55 8.60 8.44 1sjiB1 GLU 158 HA -0.11 0.14 0.51 -0.75 4.29 4.07 1sjiB1 GLU 158 HB2 -0.24 0.06 0.12 -0.04 2.09 1.99 1sjiB1 GLU 158 HB3 -0.15 0.09 0.18 -0.04 1.99 2.07 1sjiB1 GLU 158 HG2 -0.49 -0.25 0.14 -0.04 2.34 1.70 1sjiB1 GLU 158 HG3 -0.93 0.07 -0.07 -0.04 2.34 1.36 1sjiB1 TYR 159 H -0.03 -0.00 -0.15 -0.55 8.29 7.56 1sjiB1 TYR 159 HA 0.01 0.23 0.68 -0.75 4.56 4.73 1sjiB1 TYR 159 HB2 0.22 -0.08 0.08 -0.04 3.06 3.23 1sjiB1 TYR 159 HB3 0.25 0.10 0.11 -0.04 2.98 3.40 1sjiB1 TYR 159 HD2 0.08 0.05 0.01 -0.04 7.15 7.25 1sjiB1 TYR 159 HE2 0.02 0.03 -0.06 -0.04 6.85 6.80 1sjiB1 TYR 160 H -0.05 -0.04 -0.30 -0.55 8.29 7.35 1sjiB1 TYR 160 HA -1.37 0.13 0.55 -0.75 4.56 3.11 1sjiB1 TYR 160 HB2 -0.12 -0.10 0.11 -0.04 3.06 2.91 1sjiB1 TYR 160 HB3 -0.10 0.21 0.17 -0.04 2.98 3.22 1sjiB1 TYR 160 HD2 0.10 0.10 -0.07 -0.04 7.15 7.24 1sjiB1 TYR 160 HE2 0.19 0.05 -0.07 -0.04 6.85 6.98 1sjiB1 LYS 161 H -0.00 0.62 -0.10 -0.55 8.42 8.39 1sjiB1 LYS 161 HA -0.27 0.03 0.31 -0.75 4.32 3.63 1sjiB1 LYS 161 HB2 -0.06 0.04 0.10 -0.04 1.87 1.91 1sjiB1 LYS 161 HB3 -0.06 0.00 0.03 -0.04 1.79 1.72 1sjiB1 LYS 161 HG2 0.03 0.00 0.04 -0.04 1.46 1.49 1sjiB1 LYS 161 HG3 0.12 0.14 -0.00 -0.04 1.46 1.67 1sjiB1 LYS 161 HD2 -0.02 -0.04 -0.03 -0.04 1.69 1.56 1sjiB1 LYS 161 HD3 -0.01 -0.01 0.01 -0.04 1.68 1.63 1sjiB1 LYS 161 HE2 0.03 0.00 0.01 -0.04 2.99 2.99 1sjiB1 LYS 161 HE3 0.06 0.04 0.04 -0.04 2.99 3.08 1sjiB1 ALA 162 H -0.07 0.13 -0.68 -0.55 8.40 7.24 1sjiB1 ALA 162 HA -0.01 0.03 0.52 -0.75 4.34 4.13 1sjiB1 ALA 162 HB3 0.11 0.02 0.08 -0.04 1.41 1.57 1sjiB1 PHE 163 H 0.02 0.37 -0.24 -0.55 8.34 7.94 1sjiB1 PHE 163 HA 0.06 0.01 0.33 -0.75 4.62 4.26 1sjiB1 PHE 163 HB2 -0.07 0.08 0.14 -0.04 3.15 3.26 1sjiB1 PHE 163 HB3 -0.29 0.11 0.15 -0.04 3.06 2.98 1sjiB1 PHE 163 HD2 0.22 -0.03 -0.16 -0.04 7.28 7.27 1sjiB1 PHE 163 HE2 0.28 0.01 -0.24 -0.04 7.38 7.38 1sjiB1 PHE 163 HZ 0.24 0.11 -0.19 -0.04 7.32 7.44 1sjiB1 GLU 164 H -0.35 0.45 -0.10 -0.55 8.60 8.06 1sjiB1 GLU 164 HA -0.34 0.04 0.51 -0.75 4.29 3.75 1sjiB1 GLU 164 HB2 -0.45 -0.03 0.04 -0.04 2.09 1.61 1sjiB1 GLU 164 HB3 -0.37 0.07 0.08 -0.04 1.99 1.72 1sjiB1 GLU 164 HG2 -0.14 0.05 -0.13 -0.04 2.34 2.08 1sjiB1 GLU 164 HG3 -0.13 -0.05 0.07 -0.04 2.34 2.19 1sjiB1 GLU 165 H -0.14 0.33 -0.49 -0.55 8.60 7.76 1sjiB1 GLU 165 HA -0.07 0.07 0.39 -0.75 4.29 3.93 1sjiB1 GLU 165 HB2 -0.06 0.21 0.18 -0.04 2.09 2.38 1sjiB1 GLU 165 HB3 -0.02 -0.03 -0.03 -0.04 1.99 1.87 1sjiB1 GLU 165 HG2 -0.03 0.01 0.04 -0.04 2.34 2.32 1sjiB1 GLU 165 HG3 -0.01 -0.04 0.03 -0.04 2.34 2.28 1sjiB1 ALA 166 H -0.16 0.40 -0.14 -0.55 8.40 7.96 1sjiB1 ALA 166 HA -0.28 0.06 0.66 -0.75 4.34 4.03 1sjiB1 ALA 166 HB3 -0.01 0.02 0.04 -0.04 1.41 1.42 1sjiB1 ALA 167 H -0.54 0.30 -0.34 -0.55 8.40 7.27 1sjiB1 ALA 167 HA -1.98 0.06 0.24 -0.75 4.34 1.90 1sjiB1 ALA 167 HB3 -0.75 0.09 0.01 -0.04 1.41 0.73 1sjiB1 GLU 168 H -0.20 0.32 -0.22 -0.55 8.60 7.96 1sjiB1 GLU 168 HA -0.10 0.05 0.46 -0.75 4.29 3.95 1sjiB1 GLU 168 HB2 -0.02 0.13 0.08 -0.04 2.09 2.24 1sjiB1 GLU 168 HB3 -0.09 -0.04 -0.03 -0.04 1.99 1.79 1sjiB1 GLU 168 HG2 -0.08 -0.02 0.09 -0.04 2.34 2.29 1sjiB1 GLU 168 HG3 -0.11 0.09 0.13 -0.04 2.34 2.41 1sjiB1 HIS 169 H 0.13 0.30 -0.45 -0.55 8.41 7.85 1sjiB1 HIS 169 HA -0.21 -0.02 0.14 -0.75 4.63 3.79 1sjiB1 HIS 169 HB2 -0.80 0.17 0.00 -0.04 3.26 2.59 1sjiB1 HIS 169 HB3 -0.64 -0.04 0.08 -0.04 3.20 2.56 1sjiB1 HIS 169 HD2 -0.14 0.07 0.10 -0.04 6.97 6.95 1sjiB1 HIS 169 HE1 -0.04 -0.08 -0.03 -0.04 7.75 7.56 1sjiB1 PHE 170 H 0.07 0.23 -0.80 -0.55 8.34 7.29 1sjiB1 PHE 170 HA 0.18 0.19 0.91 -0.75 4.62 5.14 1sjiB1 PHE 170 HB2 0.24 0.08 -0.08 -0.04 3.15 3.34 1sjiB1 PHE 170 HB3 0.27 -0.09 -0.00 -0.04 3.06 3.20 1sjiB1 PHE 170 HD2 0.12 0.10 -0.11 -0.04 7.28 7.36 1sjiB1 PHE 170 HE2 0.11 -0.05 -0.13 -0.04 7.38 7.27 1sjiB1 PHE 170 HZ 0.12 0.16 -0.02 -0.04 7.32 7.54 1sjiB1 GLN 171 H 0.06 0.20 0.03 -0.55 8.47 8.21 1sjiB1 GLN 171 HA 0.05 0.14 0.36 -0.75 4.36 4.16 1sjiB1 GLN 171 HB2 -0.03 0.01 0.15 -0.04 2.15 2.24 1sjiB1 GLN 171 HB3 -0.09 -0.03 0.01 -0.04 2.02 1.87 1sjiB1 GLN 171 HG2 -0.05 0.10 0.07 -0.04 2.40 2.47 1sjiB1 GLN 171 HG3 -0.08 -0.01 0.02 -0.04 2.39 2.28 1sjiB1 GLN 171 HE21 -0.08 0.39 -0.10 -0.04 6.97 7.15 1sjiB1 GLN 171 HE22 -0.08 0.05 -0.13 -0.04 7.69 7.49 1sjiB1 PRO 172 HA -0.10 0.14 0.35 -0.51 4.44 4.32 1sjiB1 PRO 172 HB2 -0.19 0.04 -0.00 -0.04 2.28 2.09 1sjiB1 PRO 172 HB3 -0.33 0.04 0.01 -0.04 2.02 1.70 1sjiB1 PRO 172 HG2 -0.73 0.01 0.08 -0.04 2.03 1.34 1sjiB1 PRO 172 HG3 -0.61 0.00 0.08 -0.04 2.03 1.46 1sjiB1 PRO 172 HD2 -0.76 0.07 0.54 -0.04 3.68 3.48 1sjiB1 PRO 172 HD3 -0.47 0.04 -0.05 -0.04 3.65 3.12 1sjiB1 TYR 173 H -0.44 0.17 -0.13 -0.55 8.29 7.34 1sjiB1 TYR 173 HA 0.14 -0.09 0.27 -0.75 4.56 4.13 1sjiB1 TYR 173 HB2 0.20 0.27 0.04 -0.04 3.06 3.52 1sjiB1 TYR 173 HB3 0.15 -0.04 0.01 -0.04 2.98 3.06 1sjiB1 TYR 173 HD2 0.17 0.10 -0.03 -0.04 7.15 7.35 1sjiB1 TYR 173 HE2 0.22 -0.09 -0.12 -0.04 6.85 6.82 1sjiB1 ILE 174 H 0.29 0.33 -0.18 -0.55 8.25 8.14 1sjiB1 ILE 174 HA 0.12 0.13 0.84 -0.75 4.18 4.52 1sjiB1 ILE 174 HB 0.36 -0.01 -0.12 -0.04 1.89 2.08 1sjiB1 ILE 174 HG12 0.10 0.01 -0.05 -0.04 1.49 1.52 1sjiB1 ILE 174 HG13 0.25 -0.07 -0.28 -0.04 1.21 1.08 1sjiB1 ILE 174 HG23 -0.10 -0.02 -0.29 -0.04 0.93 0.48 1sjiB1 ILE 174 HD13 0.01 0.00 -0.09 -0.04 0.88 0.76 1sjiB1 LYS 175 H 0.03 0.31 0.01 -0.55 8.42 8.21 1sjiB1 LYS 175 HA 0.08 0.26 0.88 -0.75 4.32 4.80 1sjiB1 LYS 175 HB2 0.22 0.03 0.27 -0.04 1.87 2.35 1sjiB1 LYS 175 HB3 0.09 -0.03 -0.00 -0.04 1.79 1.81 1sjiB1 LYS 175 HG2 0.09 0.05 -0.07 -0.04 1.46 1.49 1sjiB1 LYS 175 HG3 0.16 -0.07 -0.02 -0.04 1.46 1.49 1sjiB1 LYS 175 HD2 -0.01 -0.04 -0.03 -0.04 1.69 1.58 1sjiB1 LYS 175 HD3 0.05 0.22 -0.30 -0.04 1.68 1.61 1sjiB1 LYS 175 HE2 0.06 0.03 -0.13 -0.04 2.99 2.91 1sjiB1 LYS 175 HE3 0.08 -0.10 -0.06 -0.04 2.99 2.87 1sjiB1 PHE 176 H 0.23 0.33 0.25 -0.55 8.34 8.59 1sjiB1 PHE 176 HA 0.19 0.34 1.18 -0.75 4.62 5.58 1sjiB1 PHE 176 HB2 -0.19 0.04 0.03 -0.04 3.15 2.98 1sjiB1 PHE 176 HB3 -0.29 -0.07 -0.04 -0.04 3.06 2.62 1sjiB1 PHE 176 HD2 -0.88 0.00 -0.23 -0.04 7.28 6.14 1sjiB1 PHE 176 HE2 -0.07 -0.01 -0.25 -0.04 7.38 7.00 1sjiB1 PHE 176 HZ -0.15 0.03 -0.26 -0.04 7.32 6.90 1sjiB1 PHE 177 H 0.56 0.53 0.40 -0.55 8.34 9.28 1sjiB1 PHE 177 HA 0.19 0.21 1.06 -0.75 4.62 5.32 1sjiB1 PHE 177 HB2 -0.10 -0.07 0.06 -0.04 3.15 3.00 1sjiB1 PHE 177 HB3 -0.07 -0.00 0.09 -0.04 3.06 3.04 1sjiB1 PHE 177 HD2 0.13 0.07 -0.15 -0.04 7.28 7.29 1sjiB1 PHE 177 HE2 0.11 -0.00 -0.09 -0.04 7.38 7.36 1sjiB1 PHE 177 HZ 0.09 0.01 -0.05 -0.04 7.32 7.33 1sjiB1 ALA 178 H 0.17 0.39 0.21 -0.55 8.40 8.63 1sjiB1 ALA 178 HA 0.04 0.29 1.05 -0.75 4.34 4.96 1sjiB1 ALA 178 HB3 0.22 -0.03 -0.04 -0.04 1.41 1.51 1sjiB1 THR 179 H -0.21 0.46 0.38 -0.55 8.28 8.36 1sjiB1 THR 179 HA -0.37 0.11 0.70 -0.75 4.39 4.07 1sjiB1 THR 179 HB -0.20 0.05 -0.19 -0.04 4.32 3.95 1sjiB1 THR 179 HG23 -0.21 0.02 -0.23 -0.04 1.22 0.75 1sjiB1 PHE 180 H -0.05 0.07 0.26 -0.55 8.34 8.07 1sjiB1 PHE 180 HA 0.26 0.40 1.06 -0.75 4.62 5.58 1sjiB1 PHE 180 HB2 0.04 -0.04 0.06 -0.04 3.15 3.17 1sjiB1 PHE 180 HB3 0.07 0.14 0.02 -0.04 3.06 3.25 1sjiB1 PHE 180 HD2 0.06 0.16 -0.22 -0.04 7.28 7.24 1sjiB1 PHE 180 HE2 -0.04 0.01 -0.17 -0.04 7.38 7.14 1sjiB1 PHE 180 HZ -1.13 0.07 -0.21 -0.04 7.32 6.02 1sjiB1 ASP 181 H 0.08 -0.07 0.23 -0.55 8.40 8.09 1sjiB1 ASP 181 HA 0.09 0.06 0.54 -0.75 4.63 4.56 1sjiB1 ASP 181 HB2 0.01 0.03 0.32 -0.04 2.71 3.03 1sjiB1 ASP 181 HB3 -0.06 -0.11 0.13 -0.04 2.70 2.62 1sjiB1 LYS 182 H 0.05 0.15 0.23 -0.55 8.42 8.30 1sjiB1 LYS 182 HA -0.16 0.20 0.38 -0.75 4.32 3.98 1sjiB1 LYS 182 HB2 0.03 -0.06 0.15 -0.04 1.87 1.94 1sjiB1 LYS 182 HB3 0.03 0.05 0.00 -0.04 1.79 1.83 1sjiB1 LYS 182 HG2 0.27 0.06 0.05 -0.04 1.46 1.80 1sjiB1 LYS 182 HG3 0.15 0.02 0.13 -0.04 1.46 1.71 1sjiB1 LYS 182 HD2 0.05 -0.03 0.04 -0.04 1.69 1.72 1sjiB1 LYS 182 HD3 0.08 0.02 0.02 -0.04 1.68 1.76 1sjiB1 LYS 182 HE2 0.08 0.02 0.03 -0.04 2.99 3.08 1sjiB1 LYS 182 HE3 0.08 0.00 0.06 -0.04 2.99 3.09 1sjiB1 GLY 183 H -0.06 0.06 -0.04 -0.55 8.43 7.85 1sjiB1 GLY 183 HA2 -0.07 0.13 0.38 -0.51 4.01 3.94 1sjiB1 GLY 183 HA3 -0.05 0.07 0.27 -0.51 4.01 3.78 1sjiB1 VAL 184 H -0.12 0.06 -0.21 -0.55 8.24 7.42 1sjiB1 VAL 184 HA -0.11 0.07 0.41 -0.75 4.13 3.75 1sjiB1 VAL 184 HB -0.18 0.11 0.02 -0.04 2.12 2.03 1sjiB1 VAL 184 HG13 -0.16 0.02 -0.19 -0.04 0.97 0.60 1sjiB1 VAL 184 HG23 -0.07 -0.05 -0.03 -0.04 0.95 0.76 1sjiB1 ALA 185 H -0.41 0.26 -0.41 -0.55 8.40 7.30 1sjiB1 ALA 185 HA -0.31 0.02 0.20 -0.75 4.34 3.50 1sjiB1 ALA 185 HB3 -1.03 0.08 -0.04 -0.04 1.41 0.38 1sjiB1 LYS 186 H -0.18 0.17 -0.40 -0.55 8.42 7.45 1sjiB1 LYS 186 HA -0.08 0.10 0.51 -0.75 4.32 4.09 1sjiB1 LYS 186 HB2 -0.07 -0.02 0.13 -0.04 1.87 1.86 1sjiB1 LYS 186 HB3 -0.06 0.05 0.13 -0.04 1.79 1.86 1sjiB1 LYS 186 HG2 -0.03 0.03 -0.15 -0.04 1.46 1.26 1sjiB1 LYS 186 HG3 -0.03 0.01 0.04 -0.04 1.46 1.44 1sjiB1 LYS 186 HD2 -0.03 -0.05 -0.01 -0.04 1.69 1.57 1sjiB1 LYS 186 HD3 -0.02 -0.02 -0.02 -0.04 1.68 1.57 1sjiB1 LYS 186 HE2 -0.01 0.02 -0.02 -0.04 2.99 2.93 1sjiB1 LYS 186 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.93 1sjiB1 LYS 187 H -0.09 0.42 -0.05 -0.55 8.42 8.14 1sjiB1 LYS 187 HA -0.03 0.04 0.41 -0.75 4.32 3.98 1sjiB1 LYS 187 HB2 -0.05 -0.02 0.13 -0.04 1.87 1.89 1sjiB1 LYS 187 HB3 -0.06 0.11 0.17 -0.04 1.79 1.96 1sjiB1 LYS 187 HG2 -0.01 0.08 -0.16 -0.04 1.46 1.32 1sjiB1 LYS 187 HG3 -0.02 -0.04 0.02 -0.04 1.46 1.38 1sjiB1 LYS 187 HD2 -0.02 -0.08 -0.03 -0.04 1.69 1.51 1sjiB1 LYS 187 HD3 -0.02 0.01 -0.06 -0.04 1.68 1.56 1sjiB1 LYS 187 HE2 -0.01 -0.02 -0.04 -0.04 2.99 2.89 1sjiB1 LYS 187 HE3 -0.01 -0.07 -0.06 -0.04 2.99 2.82 1sjiB1 LEU 188 H -0.09 0.55 -0.01 -0.55 8.37 8.27 1sjiB1 LEU 188 HA 0.04 0.13 0.48 -0.75 4.35 4.24 1sjiB1 LEU 188 HB2 -0.13 -0.05 -0.08 -0.04 1.64 1.35 1sjiB1 LEU 188 HB3 -0.02 0.02 0.03 -0.04 1.64 1.62 1sjiB1 LEU 188 HG -0.08 -0.01 -0.02 -0.04 1.64 1.50 1sjiB1 LEU 188 HD13 -0.34 -0.04 -0.14 -0.04 0.93 0.38 1sjiB1 LEU 188 HD23 0.12 0.03 -0.06 -0.04 0.89 0.94 1sjiB1 SER 189 H -0.05 0.10 -0.99 -0.55 8.46 6.97 1sjiB1 SER 189 HA -0.04 0.13 0.24 -0.75 4.49 4.07 1sjiB1 SER 189 HB2 0.00 0.11 -0.25 -0.04 3.95 3.77 1sjiB1 SER 189 HB3 -0.01 -0.10 0.15 -0.04 3.93 3.92 1sjiB1 LEU 190 H -0.08 0.41 -0.05 -0.55 8.37 8.09 1sjiB1 LEU 190 HA -0.00 0.10 0.72 -0.75 4.35 4.41 1sjiB1 LEU 190 HB2 -0.08 -0.10 -0.04 -0.04 1.64 1.39 1sjiB1 LEU 190 HB3 0.02 0.03 0.01 -0.04 1.64 1.65 1sjiB1 LEU 190 HG -0.04 0.19 -0.33 -0.04 1.64 1.42 1sjiB1 LEU 190 HD13 -0.15 -0.05 -0.25 -0.04 0.93 0.43 1sjiB1 LEU 190 HD23 -0.02 0.01 -0.12 -0.04 0.89 0.72 1sjiB1 LYS 191 H 0.03 0.09 0.10 -0.55 8.42 8.09 1sjiB1 LYS 191 HA 0.12 0.16 0.66 -0.75 4.32 4.50 1sjiB1 LYS 191 HB2 -0.01 0.01 0.05 -0.04 1.87 1.87 1sjiB1 LYS 191 HB3 -0.01 -0.07 0.15 -0.04 1.79 1.82 1sjiB1 LYS 191 HG2 0.02 0.04 -0.06 -0.04 1.46 1.42 1sjiB1 LYS 191 HG3 0.00 0.07 -0.04 -0.04 1.46 1.44 1sjiB1 LYS 191 HD2 -0.01 -0.03 0.02 -0.04 1.69 1.62 1sjiB1 LYS 191 HD3 -0.00 0.01 -0.02 -0.04 1.68 1.63 1sjiB1 LYS 191 HE2 -0.01 0.05 -0.00 -0.04 2.99 2.99 1sjiB1 LYS 191 HE3 -0.02 -0.01 0.00 -0.04 2.99 2.92 1sjiB1 MET 192 H -0.03 0.11 0.10 -0.55 8.47 8.10 1sjiB1 MET 192 HA -0.59 0.10 0.53 -0.75 4.52 3.81 1sjiB1 MET 192 HB2 -0.19 0.02 0.09 -0.04 2.15 2.03 1sjiB1 MET 192 HB3 -0.13 0.01 0.14 -0.04 2.03 2.01 1sjiB1 MET 192 HG2 -0.14 0.00 -0.03 -0.04 2.63 2.42 1sjiB1 MET 192 HG3 -0.17 0.01 -0.21 -0.04 2.56 2.15 1sjiB1 MET 192 HE3 -0.26 0.02 -0.06 -0.04 2.10 1.76 1sjiB1 ASN 193 H -0.48 0.34 0.21 -0.55 8.53 8.05 1sjiB1 ASN 193 HA -0.52 0.11 0.42 -0.75 4.76 4.02 1sjiB1 ASN 193 HB2 -0.23 0.20 0.10 -0.04 2.88 2.91 1sjiB1 ASN 193 HB3 -0.08 -0.10 0.26 -0.04 2.79 2.83 1sjiB1 ASN 193 HD21 -0.02 -0.06 -0.04 -0.04 7.03 6.87 1sjiB1 ASN 193 HD22 -0.25 0.13 -0.09 -0.04 7.74 7.49 1sjiB1 GLU 194 H -0.19 0.15 -0.83 -0.55 8.60 7.19 1sjiB1 GLU 194 HA 0.05 0.07 0.58 -0.75 4.29 4.23 1sjiB1 GLU 194 HB2 -0.06 0.01 -0.11 -0.04 2.09 1.89 1sjiB1 GLU 194 HB3 -0.02 0.00 -0.00 -0.04 1.99 1.93 1sjiB1 GLU 194 HG2 0.04 0.10 -0.12 -0.04 2.34 2.32 1sjiB1 GLU 194 HG3 0.05 0.03 0.06 -0.04 2.34 2.44 1sjiB1 VAL 195 H 0.29 0.24 0.21 -0.55 8.24 8.44 1sjiB1 VAL 195 HA -0.06 0.28 1.02 -0.75 4.13 4.61 1sjiB1 VAL 195 HB -0.35 -0.05 0.07 -0.04 2.12 1.74 1sjiB1 VAL 195 HG13 0.07 0.02 -0.28 -0.04 0.97 0.73 1sjiB1 VAL 195 HG23 0.06 -0.01 -0.23 -0.04 0.95 0.72 1sjiB1 ASP 196 H 0.03 0.60 0.33 -0.55 8.40 8.81 1sjiB1 ASP 196 HA -0.05 0.11 0.97 -0.75 4.63 4.89 1sjiB1 ASP 196 HB2 0.07 -0.02 0.12 -0.04 2.71 2.83 1sjiB1 ASP 196 HB3 -0.18 0.04 -0.11 -0.04 2.70 2.41 1sjiB1 PHE 197 H 0.04 0.98 0.28 -0.55 8.34 9.08 1sjiB1 PHE 197 HA 0.05 0.11 0.88 -0.75 4.62 4.91 1sjiB1 PHE 197 HB2 -0.17 -0.09 -0.04 -0.04 3.15 2.82 1sjiB1 PHE 197 HB3 -0.01 0.05 0.18 -0.04 3.06 3.24 1sjiB1 PHE 197 HD2 0.08 -0.10 -0.13 -0.04 7.28 7.09 1sjiB1 PHE 197 HE2 0.07 -0.01 -0.11 -0.04 7.38 7.29 1sjiB1 PHE 197 HZ 0.07 0.33 -0.11 -0.04 7.32 7.56 1sjiB1 TYR 198 H 0.05 0.70 0.33 -0.55 8.29 8.81 1sjiB1 TYR 198 HA -0.05 0.07 0.74 -0.75 4.56 4.56 1sjiB1 TYR 198 HB2 -0.18 0.06 0.28 -0.04 3.06 3.18 1sjiB1 TYR 198 HB3 -0.15 0.12 -0.00 -0.04 2.98 2.91 1sjiB1 TYR 198 HD2 -0.03 0.16 -0.02 -0.04 7.15 7.22 1sjiB1 TYR 198 HE2 0.09 -0.04 -0.05 -0.04 6.85 6.81 1sjiB1 GLU 199 H 0.06 0.15 0.24 -0.55 8.60 8.49 1sjiB1 GLU 199 HA -0.07 0.08 0.58 -0.75 4.29 4.13 1sjiB1 GLU 199 HB2 0.29 -0.04 0.15 -0.04 2.09 2.45 1sjiB1 GLU 199 HB3 0.11 -0.04 0.07 -0.04 1.99 2.09 1sjiB1 GLU 199 HG2 0.14 0.07 0.10 -0.04 2.34 2.60 1sjiB1 GLU 199 HG3 0.29 0.04 0.04 -0.04 2.34 2.67 1sjiB1 PRO 200 HA -0.22 0.12 0.43 -0.51 4.44 4.27 1sjiB1 PRO 200 HB2 -0.65 -0.03 -0.01 -0.04 2.28 1.55 1sjiB1 PRO 200 HB3 -0.26 -0.04 -0.35 -0.04 2.02 1.33 1sjiB1 PRO 200 HG2 0.01 0.13 0.12 -0.04 2.03 2.25 1sjiB1 PRO 200 HG3 -0.05 -0.02 -0.04 -0.04 2.03 1.87 1sjiB1 PRO 200 HD2 0.02 0.06 0.20 -0.04 3.68 3.92 1sjiB1 PRO 200 HD3 -0.08 0.11 0.06 -0.04 3.65 3.70 1sjiB1 PHE 201 H -0.30 0.44 0.31 -0.55 8.34 8.24 1sjiB1 PHE 201 HA -0.01 -0.02 0.33 -0.75 4.62 4.17 1sjiB1 PHE 201 HB2 0.00 0.24 0.23 -0.04 3.15 3.58 1sjiB1 PHE 201 HB3 -0.04 -0.13 0.16 -0.04 3.06 3.01 1sjiB1 PHE 201 HD2 0.03 0.12 -0.14 -0.04 7.28 7.25 1sjiB1 PHE 201 HE2 0.21 -0.08 -0.15 -0.04 7.38 7.32 1sjiB1 PHE 201 HZ 0.49 -0.09 -0.04 -0.04 7.32 7.64 1sjiB1 MET 202 H 0.06 0.42 -0.28 -0.55 8.47 8.12 1sjiB1 MET 202 HA 0.06 0.07 0.85 -0.75 4.52 4.75 1sjiB1 MET 202 HB2 0.05 0.22 -0.05 -0.04 2.15 2.33 1sjiB1 MET 202 HB3 0.04 -0.16 0.08 -0.04 2.03 1.95 1sjiB1 MET 202 HG2 0.08 0.10 -0.25 -0.04 2.63 2.52 1sjiB1 MET 202 HG3 0.08 -0.04 -0.01 -0.04 2.56 2.55 1sjiB1 MET 202 HE3 0.09 -0.02 -0.29 -0.04 2.10 1.84 1sjiB1 ASP 203 H 0.03 0.02 0.10 -0.55 8.40 8.01 1sjiB1 ASP 203 HA 0.04 0.12 0.46 -0.75 4.63 4.50 1sjiB1 ASP 203 HB2 0.02 -0.01 0.08 -0.04 2.71 2.77 1sjiB1 ASP 203 HB3 0.02 -0.12 0.18 -0.04 2.70 2.74 1sjiB1 GLU 204 H 0.01 -0.06 0.04 -0.55 8.60 8.04 1sjiB1 GLU 204 HA -0.04 0.11 0.40 -0.75 4.29 4.01 1sjiB1 GLU 204 HB2 0.00 -0.05 0.07 -0.04 2.09 2.07 1sjiB1 GLU 204 HB3 -0.03 0.07 -0.09 -0.04 1.99 1.90 1sjiB1 GLU 204 HG2 -0.01 0.04 0.03 -0.04 2.34 2.36 1sjiB1 GLU 204 HG3 0.00 -0.08 0.08 -0.04 2.34 2.30 1sjiB1 PRO 205 HA -0.23 0.22 0.74 -0.51 4.44 4.66 1sjiB1 PRO 205 HB2 -0.67 -0.08 -0.28 -0.04 2.28 1.22 1sjiB1 PRO 205 HB3 -2.05 0.08 -0.13 -0.04 2.02 -0.12 1sjiB1 PRO 205 HG2 -0.27 -0.04 0.09 -0.04 2.03 1.77 1sjiB1 PRO 205 HG3 -0.55 0.07 -0.00 -0.04 2.03 1.50 1sjiB1 PRO 205 HD2 -0.12 -0.01 0.20 -0.04 3.68 3.70 1sjiB1 PRO 205 HD3 -0.22 0.35 0.05 -0.04 3.65 3.79 1sjiB1 ILE 206 H 0.06 0.37 0.18 -0.55 8.25 8.31 1sjiB1 ILE 206 HA 0.00 -0.00 0.56 -0.75 4.18 3.99 1sjiB1 ILE 206 HB 0.08 -0.01 0.08 -0.04 1.89 2.00 1sjiB1 ILE 206 HG12 0.07 0.00 -0.28 -0.04 1.49 1.24 1sjiB1 ILE 206 HG13 0.05 -0.03 0.05 -0.04 1.21 1.24 1sjiB1 ILE 206 HG23 0.23 0.01 0.13 -0.04 0.93 1.26 1sjiB1 ILE 206 HD13 0.06 -0.00 -0.02 -0.04 0.88 0.87 1sjiB1 ALA 207 H -0.02 0.12 0.20 -0.55 8.40 8.16 1sjiB1 ALA 207 HA -0.07 0.11 0.90 -0.75 4.34 4.52 1sjiB1 ALA 207 HB3 -0.02 0.00 0.09 -0.04 1.41 1.44 1sjiB1 ILE 208 H -0.20 0.49 0.28 -0.55 8.25 8.27 1sjiB1 ILE 208 HA -0.58 0.09 0.46 -0.75 4.18 3.40 1sjiB1 ILE 208 HB -0.63 -0.07 0.16 -0.04 1.89 1.32 1sjiB1 ILE 208 HG12 -1.88 0.04 -0.06 -0.04 1.49 -0.46 1sjiB1 ILE 208 HG13 -0.52 0.06 -0.07 -0.04 1.21 0.64 1sjiB1 ILE 208 HG23 -0.62 0.01 -0.08 -0.04 0.93 0.19 1sjiB1 ILE 208 HD13 -0.53 -0.02 -0.09 -0.04 0.88 0.20 1sjiB1 PRO 209 HA 0.05 0.01 0.48 -0.51 4.44 4.48 1sjiB1 PRO 209 HB2 0.06 -0.00 0.01 -0.04 2.28 2.30 1sjiB1 PRO 209 HB3 0.05 0.06 0.10 -0.04 2.02 2.19 1sjiB1 PRO 209 HG2 0.11 0.00 0.06 -0.04 2.03 2.15 1sjiB1 PRO 209 HG3 0.11 0.04 0.07 -0.04 2.03 2.22 1sjiB1 PRO 209 HD2 -0.07 0.04 0.22 -0.04 3.68 3.83 1sjiB1 PRO 209 HD3 0.02 0.32 0.29 -0.04 3.65 4.24 1sjiB1 ASP 210 H 0.01 0.09 0.15 -0.55 8.40 8.10 1sjiB1 ASP 210 HA -0.04 -0.01 0.35 -0.75 4.63 4.19 1sjiB1 ASP 210 HB2 0.05 0.18 -0.08 -0.04 2.71 2.81 1sjiB1 ASP 210 HB3 -0.01 0.00 0.16 -0.04 2.70 2.82 1sjiB1 LYS 211 H -0.15 -0.02 -0.09 -0.55 8.42 7.60 1sjiB1 LYS 211 HA -1.16 0.02 0.15 -0.75 4.32 2.57 1sjiB1 LYS 211 HB2 -0.58 0.06 -0.07 -0.04 1.87 1.24 1sjiB1 LYS 211 HB3 -0.45 0.03 0.04 -0.04 1.79 1.38 1sjiB1 LYS 211 HG2 -0.13 -0.02 0.01 -0.04 1.46 1.28 1sjiB1 LYS 211 HG3 -0.20 -0.03 -0.07 -0.04 1.46 1.12 1sjiB1 LYS 211 HD2 -0.24 0.02 -0.19 -0.04 1.69 1.24 1sjiB1 LYS 211 HD3 -0.17 -0.04 -0.22 -0.04 1.68 1.21 1sjiB1 LYS 211 HE2 -0.08 -0.06 -0.04 -0.04 2.99 2.78 1sjiB1 LYS 211 HE3 -0.11 -0.04 -0.06 -0.04 2.99 2.74 1sjiB1 PRO 212 HA -0.67 0.15 0.40 -0.51 4.44 3.81 1sjiB1 PRO 212 HB2 -1.11 -0.01 0.01 -0.04 2.28 1.13 1sjiB1 PRO 212 HB3 -0.75 -0.02 0.11 -0.04 2.02 1.32 1sjiB1 PRO 212 HG2 -0.36 0.03 0.04 -0.04 2.03 1.70 1sjiB1 PRO 212 HG3 -0.69 -0.04 0.06 -0.04 2.03 1.32 1sjiB1 PRO 212 HD2 -0.23 0.17 0.59 -0.04 3.68 4.17 1sjiB1 PRO 212 HD3 -0.32 0.02 -0.02 -0.04 3.65 3.28 1sjiB1 TYR 213 H 0.00 0.18 0.17 -0.55 8.29 8.09 1sjiB1 TYR 213 HA 0.07 0.31 0.95 -0.75 4.56 5.13 1sjiB1 TYR 213 HB2 0.16 -0.01 -0.11 -0.04 3.06 3.06 1sjiB1 TYR 213 HB3 0.09 -0.04 -0.01 -0.04 2.98 2.98 1sjiB1 TYR 213 HD2 0.10 0.04 -0.12 -0.04 7.15 7.14 1sjiB1 TYR 213 HE2 -0.04 0.10 -0.28 -0.04 6.85 6.59 1sjiB1 THR 214 H 0.23 0.15 0.18 -0.55 8.28 8.29 1sjiB1 THR 214 HA 0.17 0.13 0.60 -0.75 4.39 4.53 1sjiB1 THR 214 HB 0.13 -0.00 0.14 -0.04 4.32 4.55 1sjiB1 THR 214 HG23 0.08 -0.05 0.00 -0.04 1.22 1.22 1sjiB1 GLU 215 H 0.09 0.20 0.17 -0.55 8.60 8.51 1sjiB1 GLU 215 HA 0.07 0.18 0.42 -0.75 4.29 4.20 1sjiB1 GLU 215 HB2 0.03 0.05 0.17 -0.04 2.09 2.30 1sjiB1 GLU 215 HB3 0.04 -0.08 0.16 -0.04 1.99 2.06 1sjiB1 GLU 215 HG2 -0.08 -0.02 -0.38 -0.04 2.34 1.83 1sjiB1 GLU 215 HG3 -0.05 0.06 -0.19 -0.04 2.34 2.12 1sjiB1 GLU 216 H 0.06 0.09 -0.10 -0.55 8.60 8.10 1sjiB1 GLU 216 HA 0.03 0.14 0.35 -0.75 4.29 4.06 1sjiB1 GLU 216 HB2 0.06 -0.03 0.02 -0.04 2.09 2.11 1sjiB1 GLU 216 HB3 0.06 0.08 0.05 -0.04 1.99 2.14 1sjiB1 GLU 216 HG2 0.05 0.06 0.01 -0.04 2.34 2.42 1sjiB1 GLU 216 HG3 0.05 0.07 -0.01 -0.04 2.34 2.41 1sjiB1 GLU 217 H 0.12 0.08 -0.47 -0.55 8.60 7.78 1sjiB1 GLU 217 HA 0.12 0.13 0.51 -0.75 4.29 4.29 1sjiB1 GLU 217 HB2 0.20 -0.07 0.13 -0.04 2.09 2.31 1sjiB1 GLU 217 HB3 0.17 0.10 -0.13 -0.04 1.99 2.10 1sjiB1 GLU 217 HG2 0.12 0.07 0.01 -0.04 2.34 2.50 1sjiB1 GLU 217 HG3 0.12 -0.10 0.02 -0.04 2.34 2.33 1sjiB1 LEU 218 H 0.14 0.47 -0.03 -0.55 8.37 8.41 1sjiB1 LEU 218 HA 0.01 0.06 0.42 -0.75 4.35 4.08 1sjiB1 LEU 218 HB2 0.15 0.10 0.11 -0.04 1.64 1.96 1sjiB1 LEU 218 HB3 0.21 0.02 -0.09 -0.04 1.64 1.74 1sjiB1 LEU 218 HG 0.17 -0.04 -0.07 -0.04 1.64 1.66 1sjiB1 LEU 218 HD13 0.39 0.00 -0.20 -0.04 0.93 1.08 1sjiB1 LEU 218 HD23 -0.13 0.00 -0.06 -0.04 0.89 0.66 1sjiB1 VAL 219 H 0.11 0.51 -0.18 -0.55 8.24 8.13 1sjiB1 VAL 219 HA 0.44 0.08 0.24 -0.75 4.13 4.14 1sjiB1 VAL 219 HB 0.03 -0.01 0.08 -0.04 2.12 2.17 1sjiB1 VAL 219 HG13 0.02 0.01 -0.14 -0.04 0.97 0.82 1sjiB1 VAL 219 HG23 -0.26 0.06 0.05 -0.04 0.95 0.75 1sjiB1 GLU 220 H 0.14 0.28 -0.37 -0.55 8.60 8.11 1sjiB1 GLU 220 HA 0.13 0.03 0.34 -0.75 4.29 4.04 1sjiB1 GLU 220 HB2 0.10 0.10 0.18 -0.04 2.09 2.42 1sjiB1 GLU 220 HB3 0.13 0.08 0.16 -0.04 1.99 2.32 1sjiB1 GLU 220 HG2 0.07 0.00 -0.17 -0.04 2.34 2.21 1sjiB1 GLU 220 HG3 0.07 -0.02 0.03 -0.04 2.34 2.38 1sjiB1 PHE 221 H 0.24 0.54 -0.15 -0.55 8.34 8.42 1sjiB1 PHE 221 HA 0.04 0.01 0.33 -0.75 4.62 4.25 1sjiB1 PHE 221 HB2 -0.06 0.02 0.11 -0.04 3.15 3.18 1sjiB1 PHE 221 HB3 -0.07 0.12 0.11 -0.04 3.06 3.17 1sjiB1 PHE 221 HD2 -0.26 0.02 -0.22 -0.04 7.28 6.78 1sjiB1 PHE 221 HE2 -1.28 0.02 -0.08 -0.04 7.38 6.00 1sjiB1 PHE 221 HZ -0.85 0.01 -0.12 -0.04 7.32 6.32 1sjiB1 VAL 222 H 0.22 0.59 -0.15 -0.55 8.24 8.35 1sjiB1 VAL 222 HA 0.14 0.02 0.27 -0.75 4.13 3.80 1sjiB1 VAL 222 HB -0.33 0.09 0.02 -0.04 2.12 1.86 1sjiB1 VAL 222 HG13 -0.42 -0.01 -0.12 -0.04 0.97 0.38 1sjiB1 VAL 222 HG23 0.13 0.06 -0.08 -0.04 0.95 1.02 1sjiB1 LYS 223 H 0.20 0.45 -0.37 -0.55 8.42 8.14 1sjiB1 LYS 223 HA 0.19 0.03 0.38 -0.75 4.32 4.16 1sjiB1 LYS 223 HB2 0.15 0.10 0.17 -0.04 1.87 2.25 1sjiB1 LYS 223 HB3 0.13 -0.08 0.05 -0.04 1.79 1.84 1sjiB1 LYS 223 HG2 0.59 0.10 -0.01 -0.04 1.46 2.09 1sjiB1 LYS 223 HG3 0.23 -0.11 -0.04 -0.04 1.46 1.50 1sjiB1 LYS 223 HD2 0.22 0.01 0.03 -0.04 1.69 1.90 1sjiB1 LYS 223 HD3 0.57 0.01 -0.08 -0.04 1.68 2.15 1sjiB1 LYS 223 HE2 0.12 -0.05 -0.02 -0.04 2.99 3.00 1sjiB1 LYS 223 HE3 0.13 -0.02 -0.01 -0.04 2.99 3.04 1sjiB1 GLU 224 H -0.03 0.35 -0.28 -0.55 8.60 8.09 1sjiB1 GLU 224 HA -0.12 0.03 0.51 -0.75 4.29 3.96 1sjiB1 GLU 224 HB2 -0.08 0.01 0.07 -0.04 2.09 2.04 1sjiB1 GLU 224 HB3 -0.17 0.10 0.16 -0.04 1.99 2.04 1sjiB1 GLU 224 HG2 -0.19 -0.08 -0.04 -0.04 2.34 2.00 1sjiB1 GLU 224 HG3 -0.57 0.03 -0.16 -0.04 2.34 1.61 1sjiB1 HIS 225 H -0.18 0.50 -0.07 -0.55 8.41 8.11 1sjiB1 HIS 225 HA -0.20 0.13 0.57 -0.75 4.63 4.37 1sjiB1 HIS 225 HB2 -0.99 0.09 0.02 -0.04 3.26 2.35 1sjiB1 HIS 225 HB3 -0.67 -0.04 0.10 -0.04 3.20 2.54 1sjiB1 HIS 225 HD2 -0.32 0.00 -0.02 -0.04 6.97 6.58 1sjiB1 HIS 225 HE1 -0.58 -0.05 -0.05 -0.04 7.75 7.02 1sjiB1 GLN 226 H -0.01 0.23 -0.47 -0.55 8.47 7.68 1sjiB1 GLN 226 HA 0.15 0.04 0.41 -0.75 4.36 4.20 1sjiB1 GLN 226 HB2 0.08 0.19 0.07 -0.04 2.15 2.44 1sjiB1 GLN 226 HB3 0.07 -0.00 -0.07 -0.04 2.02 1.97 1sjiB1 GLN 226 HG2 0.12 -0.07 0.05 -0.04 2.40 2.47 1sjiB1 GLN 226 HG3 0.11 -0.01 -0.03 -0.04 2.39 2.41 1sjiB1 GLN 226 HE21 0.14 -0.06 -0.03 -0.04 6.97 6.98 1sjiB1 GLN 226 HE22 0.10 0.02 -0.06 -0.04 7.69 7.70 1sjiB1 ARG 227 H 0.01 0.16 -0.38 -0.55 8.46 7.70 1sjiB1 ARG 227 HA 0.05 0.17 0.90 -0.75 4.34 4.70 1sjiB1 ARG 227 HB2 0.00 -0.07 -0.05 -0.04 1.90 1.75 1sjiB1 ARG 227 HB3 -0.01 0.01 0.12 -0.04 1.80 1.88 1sjiB1 ARG 227 HG2 0.02 0.14 -0.19 -0.04 1.67 1.60 1sjiB1 ARG 227 HG3 0.02 -0.03 -0.01 -0.04 1.67 1.61 1sjiB1 ARG 227 HD2 -0.02 0.03 -0.08 -0.04 3.22 3.11 1sjiB1 ARG 227 HD3 -0.01 0.01 -0.09 -0.04 3.22 3.09 1sjiB1 PRO 228 HA 0.09 0.04 0.50 -0.51 4.44 4.56 1sjiB1 PRO 228 HB2 0.10 0.12 -0.11 -0.04 2.28 2.35 1sjiB1 PRO 228 HB3 0.10 0.02 0.11 -0.04 2.02 2.20 1sjiB1 PRO 228 HG2 0.06 -0.04 0.03 -0.04 2.03 2.05 1sjiB1 PRO 228 HG3 0.11 0.08 -0.06 -0.04 2.03 2.12 1sjiB1 PRO 228 HD2 0.07 0.03 0.09 -0.04 3.68 3.83 1sjiB1 PRO 228 HD3 0.08 0.40 -0.18 -0.04 3.65 3.90 1sjiB1 THR 229 H 0.08 0.09 0.17 -0.55 8.28 8.06 1sjiB1 THR 229 HA 0.03 0.27 0.45 -0.75 4.39 4.39 1sjiB1 THR 229 HB 0.05 -0.11 0.12 -0.04 4.32 4.34 1sjiB1 THR 229 HG23 0.01 0.03 0.06 -0.04 1.22 1.27 1sjiB1 LEU 230 H 0.13 0.21 -0.03 -0.55 8.37 8.13 1sjiB1 LEU 230 HA 0.08 0.17 0.97 -0.75 4.35 4.83 1sjiB1 LEU 230 HB2 0.00 -0.03 -0.08 -0.04 1.64 1.50 1sjiB1 LEU 230 HB3 0.15 0.01 0.01 -0.04 1.64 1.77 1sjiB1 LEU 230 HG 0.21 0.01 -0.36 -0.04 1.64 1.46 1sjiB1 LEU 230 HD13 -0.02 0.01 -0.15 -0.04 0.93 0.73 1sjiB1 LEU 230 HD23 -0.52 -0.03 -0.20 -0.04 0.89 0.10 1sjiB1 ARG 231 H 0.16 0.99 0.39 -0.55 8.46 9.45 1sjiB1 ARG 231 HA 0.29 0.09 0.74 -0.75 4.34 4.71 1sjiB1 ARG 231 HB2 0.10 -0.01 0.03 -0.04 1.90 1.98 1sjiB1 ARG 231 HB3 0.11 0.09 -0.05 -0.04 1.80 1.91 1sjiB1 ARG 231 HG2 0.07 0.11 -0.25 -0.04 1.67 1.56 1sjiB1 ARG 231 HG3 0.04 -0.14 -0.12 -0.04 1.67 1.42 1sjiB1 ARG 231 HD2 0.05 -0.08 -0.04 -0.04 3.22 3.11 1sjiB1 ARG 231 HD3 0.06 0.09 -0.07 -0.04 3.22 3.26 1sjiB1 ARG 232 H 0.26 0.18 0.16 -0.55 8.46 8.52 1sjiB1 ARG 232 HA -0.19 0.16 0.63 -0.75 4.34 4.18 1sjiB1 ARG 232 HB2 0.31 0.06 0.19 -0.04 1.90 2.43 1sjiB1 ARG 232 HB3 0.05 -0.03 0.06 -0.04 1.80 1.84 1sjiB1 ARG 232 HG2 -0.36 -0.01 0.04 -0.04 1.67 1.29 1sjiB1 ARG 232 HG3 0.19 -0.01 0.03 -0.04 1.67 1.84 1sjiB1 ARG 232 HD2 -0.09 -0.04 -0.18 -0.04 3.22 2.87 1sjiB1 ARG 232 HD3 -0.38 0.05 -0.11 -0.04 3.22 2.75 1sjiB1 LEU 233 H -0.21 0.49 0.27 -0.55 8.37 8.38 1sjiB1 LEU 233 HA 0.02 0.16 0.74 -0.75 4.35 4.52 1sjiB1 LEU 233 HB2 -0.09 0.06 -0.07 -0.04 1.64 1.50 1sjiB1 LEU 233 HB3 0.01 -0.13 0.18 -0.04 1.64 1.66 1sjiB1 LEU 233 HG -0.02 -0.03 -0.18 -0.04 1.64 1.38 1sjiB1 LEU 233 HD13 0.02 0.03 -0.05 -0.04 0.93 0.89 1sjiB1 LEU 233 HD23 -0.48 -0.02 -0.08 -0.04 0.89 0.27 1sjiB1 ARG 234 H 0.07 0.32 0.01 -0.55 8.46 8.30 1sjiB1 ARG 234 HA 0.06 0.15 0.64 -0.75 4.34 4.44 1sjiB1 ARG 234 HB2 0.10 -0.03 0.10 -0.04 1.90 2.02 1sjiB1 ARG 234 HB3 0.09 -0.10 0.11 -0.04 1.80 1.86 1sjiB1 ARG 234 HG2 0.04 -0.02 -0.01 -0.04 1.67 1.63 1sjiB1 ARG 234 HG3 0.06 0.13 0.00 -0.04 1.67 1.82 1sjiB1 ARG 234 HD2 0.08 -0.07 0.03 -0.04 3.22 3.22 1sjiB1 ARG 234 HD3 0.06 0.13 0.04 -0.04 3.22 3.41 1sjiB1 PRO 235 HA 0.17 0.01 0.69 -0.51 4.44 4.80 1sjiB1 PRO 235 HB2 0.04 0.05 0.04 -0.04 2.28 2.37 1sjiB1 PRO 235 HB3 0.08 -0.03 0.12 -0.04 2.02 2.16 1sjiB1 PRO 235 HG2 -0.24 0.09 0.10 -0.04 2.03 1.93 1sjiB1 PRO 235 HG3 -0.27 0.08 0.02 -0.04 2.03 1.82 1sjiB1 PRO 235 HD2 -0.02 0.11 0.23 -0.04 3.68 3.97 1sjiB1 PRO 235 HD3 -0.06 0.27 0.25 -0.04 3.65 4.07 1sjiB1 GLU 236 H 0.13 0.17 -0.10 -0.55 8.60 8.25 1sjiB1 GLU 236 HA 0.21 0.08 0.43 -0.75 4.29 4.26 1sjiB1 GLU 236 HB2 0.25 -0.05 0.08 -0.04 2.09 2.33 1sjiB1 GLU 236 HB3 0.44 0.08 -0.01 -0.04 1.99 2.46 1sjiB1 GLU 236 HG2 0.23 -0.00 0.02 -0.04 2.34 2.54 1sjiB1 GLU 236 HG3 0.15 -0.04 0.03 -0.04 2.34 2.44 1sjiB1 ASP 237 H 0.12 0.09 -0.43 -0.55 8.40 7.64 1sjiB1 ASP 237 HA -0.06 0.24 0.48 -0.75 4.63 4.54 1sjiB1 ASP 237 HB2 -0.17 -0.04 0.09 -0.04 2.71 2.54 1sjiB1 ASP 237 HB3 -0.12 0.08 -0.18 -0.04 2.70 2.45 1sjiB1 MET 238 H 0.01 0.18 -0.10 -0.55 8.47 8.01 1sjiB1 MET 238 HA -0.05 0.10 0.34 -0.75 4.52 4.15 1sjiB1 MET 238 HB2 0.02 0.07 0.24 -0.04 2.15 2.43 1sjiB1 MET 238 HB3 -0.39 -0.14 0.12 -0.04 2.03 1.57 1sjiB1 MET 238 HG2 -0.48 0.03 -0.09 -0.04 2.63 2.04 1sjiB1 MET 238 HG3 -0.19 0.07 -0.10 -0.04 2.56 2.30 1sjiB1 MET 238 HE3 -0.40 0.00 -0.05 -0.04 2.10 1.61 1sjiB1 PHE 239 H -0.01 -0.02 -0.33 -0.55 8.34 7.43 1sjiB1 PHE 239 HA 0.09 0.13 0.38 -0.75 4.62 4.47 1sjiB1 PHE 239 HB2 -0.09 -0.21 0.15 -0.04 3.15 2.97 1sjiB1 PHE 239 HB3 -0.00 0.14 0.03 -0.04 3.06 3.18 1sjiB1 PHE 239 HD2 -0.04 -0.16 0.01 -0.04 7.28 7.05 1sjiB1 PHE 239 HE2 -0.03 -0.01 -0.16 -0.04 7.38 7.14 1sjiB1 PHE 239 HZ -0.04 -0.01 -0.05 -0.04 7.32 7.17 1sjiB1 GLU 240 H 0.04 0.21 -0.12 -0.55 8.60 8.19 1sjiB1 GLU 240 HA 0.06 0.06 0.37 -0.75 4.29 4.02 1sjiB1 GLU 240 HB2 -0.11 -0.12 0.12 -0.04 2.09 1.94 1sjiB1 GLU 240 HB3 -0.09 0.09 0.10 -0.04 1.99 2.05 1sjiB1 GLU 240 HG2 -0.03 0.07 -0.07 -0.04 2.34 2.27 1sjiB1 GLU 240 HG3 -0.01 -0.03 0.07 -0.04 2.34 2.33 1sjiB1 THR 241 H 0.03 0.33 -0.13 -0.55 8.28 7.95 1sjiB1 THR 241 HA 0.04 0.13 0.46 -0.75 4.39 4.27 1sjiB1 THR 241 HB 0.01 0.07 0.00 -0.04 4.32 4.36 1sjiB1 THR 241 HG23 0.02 0.02 -0.02 -0.04 1.22 1.20 1sjiB1 TRP 242 H 0.22 0.40 -0.22 -0.55 7.97 7.82 1sjiB1 TRP 242 HA -0.02 0.09 0.46 -0.75 4.62 4.39 1sjiB1 TRP 242 HB2 -0.09 0.02 0.08 -0.04 3.23 3.20 1sjiB1 TRP 242 HB3 0.05 -0.00 0.00 -0.04 3.23 3.24 1sjiB1 TRP 242 HD1 0.13 -0.00 -0.10 -0.04 7.22 7.21 1sjiB1 TRP 242 HE1 0.17 0.06 -0.01 -0.04 10.20 10.38 1sjiB1 TRP 242 HE3 -0.22 0.00 -0.10 -0.04 7.59 7.23 1sjiB1 TRP 242 HZ2 0.20 0.05 -0.14 -0.04 7.44 7.51 1sjiB1 TRP 242 HZ3 -0.24 -0.04 -0.11 -0.04 7.13 6.70 1sjiB1 TRP 242 HH2 0.06 -0.02 -0.11 -0.04 7.19 7.08 1sjiB1 GLU 243 H 0.18 0.35 -0.31 -0.55 8.60 8.27 1sjiB1 GLU 243 HA 0.07 0.14 0.94 -0.75 4.29 4.68 1sjiB1 GLU 243 HB2 0.14 -0.01 0.08 -0.04 2.09 2.25 1sjiB1 GLU 243 HB3 0.07 0.06 -0.03 -0.04 1.99 2.05 1sjiB1 GLU 243 HG2 0.09 -0.01 0.07 -0.04 2.34 2.45 1sjiB1 GLU 243 HG3 0.07 -0.04 0.02 -0.04 2.34 2.35 1sjiB1 ASP 244 H 0.07 0.31 -0.17 -0.55 8.40 8.05 1sjiB1 ASP 244 HA -0.01 0.02 0.52 -0.75 4.63 4.41 1sjiB1 ASP 244 HB2 0.03 0.00 0.10 -0.04 2.71 2.80 1sjiB1 ASP 244 HB3 0.05 0.04 0.22 -0.04 2.70 2.96 1sjiB1 ASP 245 H -0.12 0.53 0.21 -0.55 8.40 8.47 1sjiB1 ASP 245 HA -0.67 0.07 0.28 -0.75 4.63 3.55 1sjiB1 ASP 245 HB2 -0.16 -0.00 0.06 -0.04 2.71 2.57 1sjiB1 ASP 245 HB3 -0.29 -0.40 0.00 -0.04 2.70 1.98 1sjiB1 LEU 246 H -0.40 0.36 0.30 -0.55 8.37 8.09 1sjiB1 LEU 246 HA -0.10 0.19 0.42 -0.75 4.35 4.10 1sjiB1 LEU 246 HB2 -0.10 0.09 0.20 -0.04 1.64 1.78 1sjiB1 LEU 246 HB3 -0.17 -0.04 0.19 -0.04 1.64 1.58 1sjiB1 LEU 246 HG -0.09 0.03 -0.15 -0.04 1.64 1.39 1sjiB1 LEU 246 HD13 -0.06 -0.01 -0.14 -0.04 0.93 0.68 1sjiB1 LEU 246 HD23 -0.06 0.02 0.10 -0.04 0.89 0.91 1sjiB1 ASN 247 H -0.19 -0.08 0.07 -0.55 8.53 7.78 1sjiB1 ASN 247 HA -0.10 0.15 0.38 -0.75 4.76 4.43 1sjiB1 ASN 247 HB2 -0.11 -0.04 -0.07 -0.04 2.88 2.62 1sjiB1 ASN 247 HB3 -0.09 -0.06 0.19 -0.04 2.79 2.79 1sjiB1 ASN 247 HD21 -0.07 -0.03 0.05 -0.04 7.03 6.94 1sjiB1 ASN 247 HD22 -0.07 -0.07 0.11 -0.04 7.74 7.68 1sjiB1 GLY 248 H -0.17 0.18 0.01 -0.55 8.43 7.90 1sjiB1 GLY 248 HA2 -0.11 0.03 0.40 -0.51 4.01 3.82 1sjiB1 GLY 248 HA3 -0.09 0.20 0.89 -0.51 4.01 4.50 1sjiB1 ILE 249 H -0.18 0.07 -0.36 -0.55 8.25 7.23 1sjiB1 ILE 249 HA -0.18 0.13 1.08 -0.75 4.18 4.45 1sjiB1 ILE 249 HB -0.15 0.03 -0.09 -0.04 1.89 1.64 1sjiB1 ILE 249 HG12 -0.13 0.03 -0.14 -0.04 1.49 1.21 1sjiB1 ILE 249 HG13 -0.16 -0.13 -0.14 -0.04 1.21 0.74 1sjiB1 ILE 249 HG23 -0.10 -0.00 -0.23 -0.04 0.93 0.56 1sjiB1 ILE 249 HD13 -0.14 0.01 -0.24 -0.04 0.88 0.46 1sjiB1 HIS 250 H -0.15 0.64 0.29 -0.55 8.41 8.65 1sjiB1 HIS 250 HA -0.24 0.19 0.82 -0.75 4.63 4.64 1sjiB1 HIS 250 HB2 -0.53 0.06 0.11 -0.04 3.26 2.87 1sjiB1 HIS 250 HB3 -0.41 -0.02 -0.07 -0.04 3.20 2.66 1sjiB1 HIS 250 HD2 -0.25 0.06 0.10 -0.04 6.97 6.84 1sjiB1 HIS 250 HE1 -0.63 0.14 -0.28 -0.04 7.75 6.94 1sjiB1 ILE 251 H -0.04 0.34 0.16 -0.55 8.25 8.17 1sjiB1 ILE 251 HA -0.08 0.11 0.97 -0.75 4.18 4.42 1sjiB1 ILE 251 HB -0.00 0.08 0.19 -0.04 1.89 2.11 1sjiB1 ILE 251 HG12 -0.11 -0.02 0.01 -0.04 1.49 1.34 1sjiB1 ILE 251 HG13 -0.09 -0.07 0.03 -0.04 1.21 1.04 1sjiB1 ILE 251 HG23 0.16 -0.02 -0.15 -0.04 0.93 0.88 1sjiB1 ILE 251 HD13 -0.06 -0.00 -0.02 -0.04 0.88 0.76 1sjiB1 VAL 252 H -0.15 0.38 0.22 -0.55 8.24 8.13 1sjiB1 VAL 252 HA -0.06 0.20 0.88 -0.75 4.13 4.38 1sjiB1 VAL 252 HB 0.01 -0.06 -0.02 -0.04 2.12 2.02 1sjiB1 VAL 252 HG13 -0.26 -0.01 -0.18 -0.04 0.97 0.48 1sjiB1 VAL 252 HG23 0.03 0.02 -0.15 -0.04 0.95 0.81 1sjiB1 ALA 253 H -0.04 0.62 0.28 -0.55 8.40 8.72 1sjiB1 ALA 253 HA 0.26 0.12 1.06 -0.75 4.34 5.03 1sjiB1 ALA 253 HB3 0.16 0.01 0.03 -0.04 1.41 1.56 1sjiB1 PHE 254 H 0.49 0.17 0.07 -0.55 8.34 8.52 1sjiB1 PHE 254 HA 0.24 0.15 0.96 -0.75 4.62 5.22 1sjiB1 PHE 254 HB2 0.04 0.01 0.08 -0.04 3.15 3.25 1sjiB1 PHE 254 HB3 0.11 -0.00 0.11 -0.04 3.06 3.24 1sjiB1 PHE 254 HD2 0.06 0.01 -0.07 -0.04 7.28 7.24 1sjiB1 PHE 254 HE2 -0.33 -0.00 -0.16 -0.04 7.38 6.84 1sjiB1 PHE 254 HZ -0.48 0.02 -0.15 -0.04 7.32 6.67 1sjiB1 ALA 255 H 0.55 0.26 0.10 -0.55 8.40 8.77 1sjiB1 ALA 255 HA 0.30 0.06 0.36 -0.75 4.34 4.30 1sjiB1 ALA 255 HB3 0.25 0.08 -0.10 -0.04 1.41 1.60 1sjiB1 GLU 256 H 0.23 0.20 0.06 -0.55 8.60 8.54 1sjiB1 GLU 256 HA 0.34 0.03 0.62 -0.75 4.29 4.53 1sjiB1 GLU 256 HB2 0.22 0.15 0.13 -0.04 2.09 2.54 1sjiB1 GLU 256 HB3 0.18 -0.07 0.25 -0.04 1.99 2.30 1sjiB1 GLU 256 HG2 0.17 -0.20 -0.03 -0.04 2.34 2.23 1sjiB1 GLU 256 HG3 0.20 -0.03 0.06 -0.04 2.34 2.54 1sjiB1 ARG 257 H 0.42 0.18 0.11 -0.55 8.46 8.62 1sjiB1 ARG 257 HA 0.17 0.11 0.03 -0.75 4.34 3.89 1sjiB1 ARG 257 HB2 0.11 0.06 0.13 -0.04 1.90 2.15 1sjiB1 ARG 257 HB3 0.21 0.06 0.02 -0.04 1.80 2.05 1sjiB1 ARG 257 HG2 0.43 -0.05 0.04 -0.04 1.67 2.04 1sjiB1 ARG 257 HG3 0.25 0.00 -0.11 -0.04 1.67 1.78 1sjiB1 ARG 257 HD2 0.31 0.04 -0.00 -0.04 3.22 3.52 1sjiB1 ARG 257 HD3 0.29 0.00 -0.01 -0.04 3.22 3.46 1sjiB1 SER 258 H 0.18 -0.07 -0.85 -0.55 8.46 7.18 1sjiB1 SER 258 HA 0.11 0.24 0.87 -0.75 4.49 4.95 1sjiB1 SER 258 HB2 0.11 -0.10 0.03 -0.04 3.95 3.95 1sjiB1 SER 258 HB3 0.07 0.03 -0.03 -0.04 3.93 3.96 1sjiB1 ASP 259 H 0.12 -0.02 0.07 -0.55 8.40 8.03 1sjiB1 ASP 259 HA 0.06 0.13 0.42 -0.75 4.63 4.49 1sjiB1 ASP 259 HB2 0.09 0.05 0.18 -0.04 2.71 2.99 1sjiB1 ASP 259 HB3 0.12 -0.05 0.25 -0.04 2.70 2.98 1sjiB1 PRO 260 HA 0.09 0.06 0.13 -0.51 4.44 4.21 1sjiB1 PRO 260 HB2 0.02 0.02 0.06 -0.04 2.28 2.34 1sjiB1 PRO 260 HB3 -0.01 0.05 0.11 -0.04 2.02 2.13 1sjiB1 PRO 260 HG2 -0.01 0.03 0.11 -0.04 2.03 2.12 1sjiB1 PRO 260 HG3 -0.02 0.22 0.15 -0.04 2.03 2.34 1sjiB1 PRO 260 HD2 0.03 0.09 0.21 -0.04 3.68 3.96 1sjiB1 PRO 260 HD3 0.03 0.09 0.31 -0.04 3.65 4.04 1sjiB1 ASP 261 H 0.06 0.09 -0.26 -0.55 8.40 7.73 1sjiB1 ASP 261 HA 0.06 0.15 0.71 -0.75 4.63 4.80 1sjiB1 ASP 261 HB2 0.03 -0.04 0.10 -0.04 2.71 2.76 1sjiB1 ASP 261 HB3 0.00 0.07 0.04 -0.04 2.70 2.77 1sjiB1 GLY 262 H 0.10 0.20 -0.13 -0.55 8.43 8.06 1sjiB1 GLY 262 HA2 0.16 0.06 0.37 -0.51 4.01 4.10 1sjiB1 GLY 262 HA3 0.15 0.04 0.23 -0.51 4.01 3.92 1sjiB1 TYR 263 H 0.21 0.53 -0.18 -0.55 8.29 8.30 1sjiB1 TYR 263 HA -0.05 0.01 0.30 -0.75 4.56 4.07 1sjiB1 TYR 263 HB2 0.02 0.11 -0.31 -0.04 3.06 2.84 1sjiB1 TYR 263 HB3 0.01 -0.04 -0.10 -0.04 2.98 2.82 1sjiB1 TYR 263 HD2 0.00 0.17 -0.16 -0.04 7.15 7.11 1sjiB1 TYR 263 HE2 -0.01 -0.01 -0.04 -0.04 6.85 6.76 1sjiB1 GLU 264 H 0.21 0.33 -0.44 -0.55 8.60 8.16 1sjiB1 GLU 264 HA 0.11 -0.00 0.34 -0.75 4.29 3.98 1sjiB1 GLU 264 HB2 0.13 0.38 0.21 -0.04 2.09 2.77 1sjiB1 GLU 264 HB3 0.10 0.10 0.04 -0.04 1.99 2.19 1sjiB1 GLU 264 HG2 0.06 -0.05 0.01 -0.04 2.34 2.32 1sjiB1 GLU 264 HG3 0.11 -0.05 0.04 -0.04 2.34 2.41 1sjiB1 PHE 265 H 0.17 0.46 -0.20 -0.55 8.34 8.21 1sjiB1 PHE 265 HA -0.07 -0.00 0.33 -0.75 4.62 4.12 1sjiB1 PHE 265 HB2 -0.03 0.13 0.17 -0.04 3.15 3.38 1sjiB1 PHE 265 HB3 -0.06 0.07 0.17 -0.04 3.06 3.19 1sjiB1 PHE 265 HD2 -0.04 0.02 0.02 -0.04 7.28 7.24 1sjiB1 PHE 265 HE2 -0.02 0.08 -0.03 -0.04 7.38 7.37 1sjiB1 PHE 265 HZ -0.06 -0.02 -0.15 -0.04 7.32 7.05 1sjiB1 LEU 266 H -0.19 0.51 -0.43 -0.55 8.37 7.72 1sjiB1 LEU 266 HA -0.63 0.01 0.42 -0.75 4.35 3.40 1sjiB1 LEU 266 HB2 -0.50 0.19 0.17 -0.04 1.64 1.46 1sjiB1 LEU 266 HB3 -0.67 -0.03 -0.05 -0.04 1.64 0.85 1sjiB1 LEU 266 HG -0.82 -0.02 -0.10 -0.04 1.64 0.66 1sjiB1 LEU 266 HD13 -0.80 0.02 -0.24 -0.04 0.93 -0.12 1sjiB1 LEU 266 HD23 -1.76 -0.02 -0.06 -0.04 0.89 -0.99 1sjiB1 GLU 267 H -0.35 0.53 -0.04 -0.55 8.60 8.20 1sjiB1 GLU 267 HA -0.29 0.01 0.21 -0.75 4.29 3.47 1sjiB1 GLU 267 HB2 -0.14 0.11 0.12 -0.04 2.09 2.14 1sjiB1 GLU 267 HB3 -0.13 -0.06 0.10 -0.04 1.99 1.86 1sjiB1 GLU 267 HG2 -0.61 0.19 0.03 -0.04 2.34 1.91 1sjiB1 GLU 267 HG3 -0.14 -0.05 0.00 -0.04 2.34 2.11 1sjiB1 ILE 268 H -0.23 0.34 -0.62 -0.55 8.25 7.19 1sjiB1 ILE 268 HA -0.12 -0.03 0.61 -0.75 4.18 3.89 1sjiB1 ILE 268 HB -0.17 0.22 0.08 -0.04 1.89 1.98 1sjiB1 ILE 268 HG12 -0.03 -0.28 -0.00 -0.04 1.49 1.13 1sjiB1 ILE 268 HG13 -0.06 -0.01 0.01 -0.04 1.21 1.11 1sjiB1 ILE 268 HG23 -0.14 -0.03 -0.26 -0.04 0.93 0.46 1sjiB1 ILE 268 HD13 0.01 0.07 -0.07 -0.04 0.88 0.85 1sjiB1 LEU 269 H -0.47 0.61 0.08 -0.55 8.37 8.04 1sjiB1 LEU 269 HA -0.30 -0.08 0.33 -0.75 4.35 3.54 1sjiB1 LEU 269 HB2 -0.57 0.22 0.28 -0.04 1.64 1.54 1sjiB1 LEU 269 HB3 -0.41 -0.03 -0.06 -0.04 1.64 1.10 1sjiB1 LEU 269 HG -1.05 0.13 0.06 -0.04 1.64 0.73 1sjiB1 LEU 269 HD13 -0.53 -0.02 -0.13 -0.04 0.93 0.21 1sjiB1 LEU 269 HD23 -0.30 -0.03 -0.03 -0.04 0.89 0.49 1sjiB1 LYS 270 H -0.32 0.42 -0.24 -0.55 8.42 7.73 1sjiB1 LYS 270 HA -0.16 0.08 0.36 -0.75 4.32 3.86 1sjiB1 LYS 270 HB2 -0.15 0.03 0.01 -0.04 1.87 1.72 1sjiB1 LYS 270 HB3 -0.08 0.15 0.09 -0.04 1.79 1.91 1sjiB1 LYS 270 HG2 -0.48 -0.00 -0.02 -0.04 1.46 0.91 1sjiB1 LYS 270 HG3 -0.41 0.10 -0.08 -0.04 1.46 1.03 1sjiB1 LYS 270 HD2 -0.15 -0.03 -0.02 -0.04 1.69 1.45 1sjiB1 LYS 270 HD3 -0.03 0.11 0.02 -0.04 1.68 1.75 1sjiB1 LYS 270 HE2 -0.35 -0.00 -0.06 -0.04 2.99 2.54 1sjiB1 LYS 270 HE3 -0.39 -0.05 -0.13 -0.04 2.99 2.38 1sjiB1 GLN 271 H -0.13 0.40 -0.29 -0.55 8.47 7.90 1sjiB1 GLN 271 HA -0.05 0.01 0.40 -0.75 4.36 3.97 1sjiB1 GLN 271 HB2 -0.07 0.12 0.25 -0.04 2.15 2.41 1sjiB1 GLN 271 HB3 -0.07 -0.02 0.26 -0.04 2.02 2.15 1sjiB1 GLN 271 HG2 -0.03 -0.04 -0.07 -0.04 2.40 2.22 1sjiB1 GLN 271 HG3 -0.03 0.03 0.08 -0.04 2.39 2.43 1sjiB1 GLN 271 HE21 -0.02 -0.08 0.07 -0.04 6.97 6.90 1sjiB1 GLN 271 HE22 -0.04 0.15 0.11 -0.04 7.69 7.86 1sjiB1 VAL 272 H -0.08 0.37 -0.01 -0.55 8.24 7.97 1sjiB1 VAL 272 HA -0.02 -0.07 0.35 -0.75 4.13 3.63 1sjiB1 VAL 272 HB -0.07 0.23 0.03 -0.04 2.12 2.27 1sjiB1 VAL 272 HG13 0.00 0.00 -0.11 -0.04 0.97 0.83 1sjiB1 VAL 272 HG23 -0.03 -0.02 0.03 -0.04 0.95 0.89 1sjiB1 ALA 273 H -0.06 0.33 -0.61 -0.55 8.40 7.51 1sjiB1 ALA 273 HA -0.00 0.06 0.26 -0.75 4.34 3.90 1sjiB1 ALA 273 HB3 -0.01 0.05 0.06 -0.04 1.41 1.47 1sjiB1 ARG 274 H -0.02 0.76 0.19 -0.55 8.46 8.84 1sjiB1 ARG 274 HA 0.02 0.01 0.41 -0.75 4.34 4.03 1sjiB1 ARG 274 HB2 -0.01 0.02 0.23 -0.04 1.90 2.10 1sjiB1 ARG 274 HB3 0.00 -0.11 0.11 -0.04 1.80 1.76 1sjiB1 ARG 274 HG2 0.02 -0.16 0.15 -0.04 1.67 1.63 1sjiB1 ARG 274 HG3 0.02 0.12 0.13 -0.04 1.67 1.90 1sjiB1 ARG 274 HD2 -0.03 -0.03 -0.19 -0.04 3.22 2.93 1sjiB1 ARG 274 HD3 -0.01 -0.12 0.03 -0.04 3.22 3.08 1sjiB1 ASP 275 H -0.01 0.69 -0.14 -0.55 8.40 8.39 1sjiB1 ASP 275 HA -0.00 -0.01 0.32 -0.75 4.63 4.19 1sjiB1 ASP 275 HB2 -0.01 0.04 0.05 -0.04 2.71 2.75 1sjiB1 ASP 275 HB3 -0.01 -0.08 0.03 -0.04 2.70 2.60 1sjiB1 ASN 276 H -0.00 0.52 -0.33 -0.55 8.53 8.17 1sjiB1 ASN 276 HA -0.01 0.10 0.89 -0.75 4.76 4.99 1sjiB1 ASN 276 HB2 -0.01 0.20 0.12 -0.04 2.88 3.15 1sjiB1 ASN 276 HB3 -0.01 -0.08 0.18 -0.04 2.79 2.85 1sjiB1 ASN 276 HD21 -0.01 -0.11 -0.07 -0.04 7.03 6.80 1sjiB1 ASN 276 HD22 -0.01 0.01 -0.02 -0.04 7.74 7.67 1sjiB1 THR 277 H 0.01 0.25 -0.20 -0.55 8.28 7.79 1sjiB1 THR 277 HA 0.02 0.12 0.47 -0.75 4.39 4.25 1sjiB1 THR 277 HB 0.02 -0.11 0.20 -0.04 4.32 4.38 1sjiB1 THR 277 HG23 0.05 -0.02 -0.04 -0.04 1.22 1.17 1sjiB1 ASP 278 H 0.00 0.06 -0.07 -0.55 8.40 7.85 1sjiB1 ASP 278 HA -0.02 0.14 0.21 -0.75 4.63 4.20 1sjiB1 ASP 278 HB2 -0.01 -0.02 0.05 -0.04 2.71 2.69 1sjiB1 ASP 278 HB3 -0.01 -0.01 0.16 -0.04 2.70 2.79 1sjiB1 ASN 279 H -0.02 0.51 -0.94 -0.55 8.53 7.54 1sjiB1 ASN 279 HA -0.03 0.05 0.79 -0.75 4.76 4.82 1sjiB1 ASN 279 HB2 -0.02 -0.07 0.04 -0.04 2.88 2.78 1sjiB1 ASN 279 HB3 -0.02 0.20 0.15 -0.04 2.79 3.08 1sjiB1 ASN 279 HD21 -0.04 -0.05 -0.01 -0.04 7.03 6.89 1sjiB1 ASN 279 HD22 -0.03 -0.01 -0.00 -0.04 7.74 7.66 1sjiB1 PRO 280 HA -0.05 0.22 0.54 -0.51 4.44 4.64 1sjiB1 PRO 280 HB2 -0.05 -0.03 0.05 -0.04 2.28 2.20 1sjiB1 PRO 280 HB3 -0.06 0.05 0.10 -0.04 2.02 2.07 1sjiB1 PRO 280 HG2 -0.05 -0.04 0.09 -0.04 2.03 2.00 1sjiB1 PRO 280 HG3 -0.05 0.09 0.01 -0.04 2.03 2.04 1sjiB1 PRO 280 HD2 -0.04 -0.03 0.25 -0.04 3.68 3.82 1sjiB1 PRO 280 HD3 -0.04 0.35 0.39 -0.04 3.65 4.31 1sjiB1 ASP 281 H -0.05 0.04 -0.09 -0.55 8.40 7.75 1sjiB1 ASP 281 HA -0.06 0.26 0.39 -0.75 4.63 4.46 1sjiB1 ASP 281 HB2 -0.06 -0.02 0.01 -0.04 2.71 2.60 1sjiB1 ASP 281 HB3 -0.07 -0.02 0.11 -0.04 2.70 2.68 1sjiB1 LEU 282 H -0.04 0.34 -0.54 -0.55 8.37 7.58 1sjiB1 LEU 282 HA -0.05 0.05 0.81 -0.75 4.35 4.41 1sjiB1 LEU 282 HB2 -0.05 -0.11 -0.11 -0.04 1.64 1.33 1sjiB1 LEU 282 HB3 -0.03 0.13 0.11 -0.04 1.64 1.81 1sjiB1 LEU 282 HG -0.01 0.01 -0.21 -0.04 1.64 1.38 1sjiB1 LEU 282 HD13 -0.02 -0.04 -0.08 -0.04 0.93 0.74 1sjiB1 LEU 282 HD23 -0.01 0.02 -0.05 -0.04 0.89 0.81 1sjiB1 SER 283 H -0.03 0.14 0.08 -0.55 8.46 8.10 1sjiB1 SER 283 HA 0.01 0.46 0.89 -0.75 4.49 5.10 1sjiB1 SER 283 HB2 -0.01 0.09 -0.21 -0.04 3.95 3.78 1sjiB1 SER 283 HB3 -0.00 -0.15 0.07 -0.04 3.93 3.81 1sjiB1 ILE 284 H 0.03 0.99 0.40 -0.55 8.25 9.12 1sjiB1 ILE 284 HA 0.01 0.29 0.82 -0.75 4.18 4.54 1sjiB1 ILE 284 HB 0.03 -0.07 0.16 -0.04 1.89 1.96 1sjiB1 ILE 284 HG12 0.03 -0.08 -0.10 -0.04 1.49 1.30 1sjiB1 ILE 284 HG13 0.02 -0.03 -0.16 -0.04 1.21 1.00 1sjiB1 ILE 284 HG23 0.03 -0.01 -0.18 -0.04 0.93 0.72 1sjiB1 ILE 284 HD13 -0.01 0.02 -0.16 -0.04 0.88 0.68 1sjiB1 VAL 285 H -0.02 0.41 0.30 -0.55 8.24 8.38 1sjiB1 VAL 285 HA 0.03 0.28 0.74 -0.75 4.13 4.43 1sjiB1 VAL 285 HB -0.10 -0.17 -0.02 -0.04 2.12 1.79 1sjiB1 VAL 285 HG13 -0.05 0.00 -0.21 -0.04 0.97 0.66 1sjiB1 VAL 285 HG23 -0.31 0.03 -0.07 -0.04 0.95 0.56 1sjiB1 TRP 286 H 0.23 0.68 0.26 -0.55 7.97 8.59 1sjiB1 TRP 286 HA -0.11 0.38 1.00 -0.75 4.62 5.14 1sjiB1 TRP 286 HB2 -0.08 0.06 -0.00 -0.04 3.23 3.16 1sjiB1 TRP 286 HB3 -0.08 0.05 -0.06 -0.04 3.23 3.10 1sjiB1 TRP 286 HD1 0.01 0.07 -0.22 -0.04 7.22 7.03 1sjiB1 TRP 286 HE1 0.17 0.02 -0.06 -0.04 10.20 10.29 1sjiB1 TRP 286 HE3 0.04 0.08 -0.23 -0.04 7.59 7.44 1sjiB1 TRP 286 HZ2 0.07 0.01 -0.03 -0.04 7.44 7.45 1sjiB1 TRP 286 HZ3 0.10 0.71 0.17 -0.04 7.13 8.07 1sjiB1 TRP 286 HH2 0.07 -0.19 0.04 -0.04 7.19 7.07 1sjiB1 ILE 287 H -0.14 0.47 0.18 -0.55 8.25 8.20 1sjiB1 ILE 287 HA -0.17 0.08 0.76 -0.75 4.18 4.09 1sjiB1 ILE 287 HB -0.76 -0.00 0.09 -0.04 1.89 1.18 1sjiB1 ILE 287 HG12 -0.35 0.01 -0.10 -0.04 1.49 1.01 1sjiB1 ILE 287 HG13 -0.36 0.06 -0.28 -0.04 1.21 0.59 1sjiB1 ILE 287 HG23 -0.03 -0.02 -0.24 -0.04 0.93 0.61 1sjiB1 ILE 287 HD13 -0.96 0.00 -0.12 -0.04 0.88 -0.24 1sjiB1 ASP 288 H -0.50 0.21 0.05 -0.55 8.40 7.61 1sjiB1 ASP 288 HA 0.24 0.23 0.61 -0.75 4.63 4.96 1sjiB1 ASP 288 HB2 -0.57 0.11 0.13 -0.04 2.71 2.34 1sjiB1 ASP 288 HB3 -0.15 -0.04 0.18 -0.04 2.70 2.65 1sjiB1 PRO 289 HA 0.49 0.08 0.12 -0.51 4.44 4.61 1sjiB1 PRO 289 HB2 0.26 -0.01 -0.03 -0.04 2.28 2.46 1sjiB1 PRO 289 HB3 0.26 0.02 0.02 -0.04 2.02 2.29 1sjiB1 PRO 289 HG2 0.27 0.22 0.04 -0.04 2.03 2.52 1sjiB1 PRO 289 HG3 0.54 0.10 0.09 -0.04 2.03 2.72 1sjiB1 PRO 289 HD2 0.31 -0.04 -0.00 -0.04 3.68 3.91 1sjiB1 PRO 289 HD3 0.41 0.16 0.24 -0.04 3.65 4.42 1sjiB1 ASP 290 H 0.19 0.04 -0.39 -0.55 8.40 7.70 1sjiB1 ASP 290 HA 0.12 0.08 0.29 -0.75 4.63 4.36 1sjiB1 ASP 290 HB2 0.13 -0.05 0.05 -0.04 2.71 2.80 1sjiB1 ASP 290 HB3 0.10 -0.00 -0.00 -0.04 2.70 2.75 1sjiB1 ASP 291 H 0.01 0.56 -0.20 -0.55 8.40 8.21 1sjiB1 ASP 291 HA -0.16 0.14 0.78 -0.75 4.63 4.63 1sjiB1 ASP 291 HB2 -0.85 0.06 -0.03 -0.04 2.71 1.85 1sjiB1 ASP 291 HB3 -0.49 -0.04 0.16 -0.04 2.70 2.29 1sjiB1 PHE 292 H 0.16 0.49 -0.35 -0.55 8.34 8.09 1sjiB1 PHE 292 HA -0.01 0.17 0.88 -0.75 4.62 4.91 1sjiB1 PHE 292 HB2 0.31 0.04 0.03 -0.04 3.15 3.50 1sjiB1 PHE 292 HB3 -0.10 -0.14 0.06 -0.04 3.06 2.84 1sjiB1 PHE 292 HD2 0.10 -0.04 -0.13 -0.04 7.28 7.17 1sjiB1 PHE 292 HE2 -0.03 -0.02 -0.02 -0.04 7.38 7.28 1sjiB1 PHE 292 HZ -0.02 0.11 -0.34 -0.04 7.32 7.03 1sjiB1 PRO 293 HA 0.07 0.10 0.41 -0.51 4.44 4.51 1sjiB1 PRO 293 HB2 -0.00 -0.04 0.13 -0.04 2.28 2.33 1sjiB1 PRO 293 HB3 0.02 0.06 0.08 -0.04 2.02 2.13 1sjiB1 PRO 293 HG2 -0.00 0.06 0.03 -0.04 2.03 2.08 1sjiB1 PRO 293 HG3 0.03 0.12 -0.01 -0.04 2.03 2.14 1sjiB1 PRO 293 HD2 -0.01 0.09 0.04 -0.04 3.68 3.76 1sjiB1 PRO 293 HD3 -0.02 0.21 -0.57 -0.04 3.65 3.23 1sjiB1 LEU 294 H -0.03 0.17 -0.15 -0.55 8.37 7.81 1sjiB1 LEU 294 HA -0.09 0.09 0.26 -0.75 4.35 3.86 1sjiB1 LEU 294 HB2 -0.07 -0.03 0.10 -0.04 1.64 1.59 1sjiB1 LEU 294 HB3 -0.09 0.08 0.09 -0.04 1.64 1.68 1sjiB1 LEU 294 HG -0.03 -0.12 0.06 -0.04 1.64 1.52 1sjiB1 LEU 294 HD13 -0.02 0.02 0.03 -0.04 0.93 0.92 1sjiB1 LEU 294 HD23 -0.04 0.02 0.01 -0.04 0.89 0.85 1sjiB1 LEU 295 H -0.23 0.05 -0.22 -0.55 8.37 7.42 1sjiB1 LEU 295 HA -0.64 0.09 0.23 -0.75 4.35 3.27 1sjiB1 LEU 295 HB2 -0.91 0.10 0.02 -0.04 1.64 0.80 1sjiB1 LEU 295 HB3 -2.36 0.04 -0.01 -0.04 1.64 -0.73 1sjiB1 LEU 295 HG -0.30 -0.12 -0.01 -0.04 1.64 1.17 1sjiB1 LEU 295 HD13 -0.34 0.02 -0.04 -0.04 0.93 0.53 1sjiB1 LEU 295 HD23 -0.52 0.02 -0.10 -0.04 0.89 0.25 1sjiB1 VAL 296 H -0.13 0.38 -0.31 -0.55 8.24 7.62 1sjiB1 VAL 296 HA 0.19 -0.04 0.21 -0.75 4.13 3.74 1sjiB1 VAL 296 HB 0.06 0.13 0.19 -0.04 2.12 2.46 1sjiB1 VAL 296 HG13 -0.01 -0.03 -0.16 -0.04 0.97 0.73 1sjiB1 VAL 296 HG23 0.24 0.09 0.02 -0.04 0.95 1.25 1sjiB1 ALA 297 H -0.06 0.44 -0.09 -0.55 8.40 8.15 1sjiB1 ALA 297 HA -0.07 -0.01 0.48 -0.75 4.34 3.99 1sjiB1 ALA 297 HB3 -0.04 0.02 0.11 -0.04 1.41 1.46 1sjiB1 TYR 298 H -0.12 0.46 -0.02 -0.55 8.29 8.06 1sjiB1 TYR 298 HA -0.19 -0.02 0.29 -0.75 4.56 3.89 1sjiB1 TYR 298 HB2 -0.28 -0.02 0.12 -0.04 3.06 2.83 1sjiB1 TYR 298 HB3 -0.59 0.08 0.16 -0.04 2.98 2.60 1sjiB1 TYR 298 HD2 -0.33 -0.01 -0.07 -0.04 7.15 6.70 1sjiB1 TYR 298 HE2 -0.06 0.01 -0.04 -0.04 6.85 6.72 1sjiB1 TRP 299 H -0.26 0.60 -0.12 -0.55 7.97 7.65 1sjiB1 TRP 299 HA -0.95 0.04 0.39 -0.75 4.62 3.34 1sjiB1 TRP 299 HB2 -0.26 0.04 0.07 -0.04 3.23 3.03 1sjiB1 TRP 299 HB3 -0.37 -0.03 -0.13 -0.04 3.23 2.66 1sjiB1 TRP 299 HD1 -0.55 0.03 -0.11 -0.04 7.22 6.55 1sjiB1 TRP 299 HE1 -0.21 0.02 -0.09 -0.04 10.20 9.88 1sjiB1 TRP 299 HE3 0.08 -0.01 -0.17 -0.04 7.59 7.46 1sjiB1 TRP 299 HZ2 -0.45 0.02 -0.09 -0.04 7.44 6.87 1sjiB1 TRP 299 HZ3 0.20 -0.02 -0.14 -0.04 7.13 7.12 1sjiB1 TRP 299 HH2 -0.84 -0.01 -0.10 -0.04 7.19 6.19 1sjiB1 GLU 300 H -0.11 0.65 0.09 -0.55 8.60 8.67 1sjiB1 GLU 300 HA -0.27 -0.02 0.42 -0.75 4.29 3.67 1sjiB1 GLU 300 HB2 -0.25 0.20 0.24 -0.04 2.09 2.24 1sjiB1 GLU 300 HB3 -0.18 0.05 0.19 -0.04 1.99 2.01 1sjiB1 GLU 300 HG2 -0.23 0.09 0.14 -0.04 2.34 2.31 1sjiB1 GLU 300 HG3 -0.38 -0.18 0.23 -0.04 2.34 1.97 1sjiB1 LYS 301 H -0.20 0.53 -0.23 -0.55 8.42 7.98 1sjiB1 LYS 301 HA -0.12 0.08 0.57 -0.75 4.32 4.10 1sjiB1 LYS 301 HB2 -0.10 -0.07 0.05 -0.04 1.87 1.70 1sjiB1 LYS 301 HB3 -0.17 0.13 0.09 -0.04 1.79 1.80 1sjiB1 LYS 301 HG2 -0.09 -0.02 -0.00 -0.04 1.46 1.31 1sjiB1 LYS 301 HG3 -0.08 -0.07 -0.02 -0.04 1.46 1.26 1sjiB1 LYS 301 HD2 -0.17 -0.03 -0.05 -0.04 1.69 1.40 1sjiB1 LYS 301 HD3 -0.23 0.12 -0.40 -0.04 1.68 1.12 1sjiB1 LYS 301 HE2 -0.07 -0.01 -0.06 -0.04 2.99 2.82 1sjiB1 LYS 301 HE3 -0.05 -0.05 -0.04 -0.04 2.99 2.81 1sjiB1 THR 302 H -0.42 0.56 0.11 -0.55 8.28 7.98 1sjiB1 THR 302 HA -0.12 0.12 0.91 -0.75 4.39 4.55 1sjiB1 THR 302 HB -0.14 -0.03 0.15 -0.04 4.32 4.26 1sjiB1 THR 302 HG23 -0.66 0.02 0.04 -0.04 1.22 0.58 1sjiB1 PHE 303 H -0.08 0.35 -0.24 -0.55 8.34 7.82 1sjiB1 PHE 303 HA 0.11 0.21 1.02 -0.75 4.62 5.20 1sjiB1 PHE 303 HB2 -0.30 0.14 -0.02 -0.04 3.15 2.93 1sjiB1 PHE 303 HB3 -0.47 -0.10 -0.11 -0.04 3.06 2.35 1sjiB1 PHE 303 HD2 -0.10 0.06 -0.23 -0.04 7.28 6.97 1sjiB1 PHE 303 HE2 0.13 0.02 -0.12 -0.04 7.38 7.37 1sjiB1 PHE 303 HZ 0.17 -0.01 -0.11 -0.04 7.32 7.33 1sjiB1 LYS 304 H -0.01 0.26 0.02 -0.55 8.42 8.13 1sjiB1 LYS 304 HA -0.05 0.06 0.35 -0.75 4.32 3.92 1sjiB1 LYS 304 HB2 0.07 0.14 -0.04 -0.04 1.87 2.00 1sjiB1 LYS 304 HB3 0.01 -0.05 0.17 -0.04 1.79 1.88 1sjiB1 LYS 304 HG2 0.01 -0.04 0.02 -0.04 1.46 1.40 1sjiB1 LYS 304 HG3 0.02 0.08 -0.11 -0.04 1.46 1.40 1sjiB1 LYS 304 HD2 0.05 0.03 -0.10 -0.04 1.69 1.63 1sjiB1 LYS 304 HD3 0.08 0.05 -0.12 -0.04 1.68 1.64 1sjiB1 LYS 304 HE2 0.04 -0.02 -0.00 -0.04 2.99 2.97 1sjiB1 LYS 304 HE3 0.03 -0.02 0.01 -0.04 2.99 2.97 1sjiB1 ILE 305 H -0.17 0.33 0.13 -0.55 8.25 8.00 1sjiB1 ILE 305 HA -0.20 0.16 0.62 -0.75 4.18 4.01 1sjiB1 ILE 305 HB -0.53 -0.01 -0.15 -0.04 1.89 1.16 1sjiB1 ILE 305 HG12 -0.42 -0.00 -0.45 -0.04 1.49 0.57 1sjiB1 ILE 305 HG13 -0.41 -0.05 -0.19 -0.04 1.21 0.52 1sjiB1 ILE 305 HG23 -0.62 0.05 -0.24 -0.04 0.93 0.07 1sjiB1 ILE 305 HD13 -1.28 -0.00 -0.25 -0.04 0.88 -0.69 1sjiB1 ASP 306 H -0.23 0.28 0.05 -0.55 8.40 7.95 1sjiB1 ASP 306 HA -0.26 0.11 0.84 -0.75 4.63 4.57 1sjiB1 ASP 306 HB2 -0.11 0.07 0.01 -0.04 2.71 2.64 1sjiB1 ASP 306 HB3 -0.12 0.08 0.16 -0.04 2.70 2.77 1sjiB1 LEU 307 H -0.53 0.21 0.08 -0.55 8.37 7.58 1sjiB1 LEU 307 HA -0.41 0.21 0.22 -0.75 4.35 3.61 1sjiB1 LEU 307 HB2 -0.64 -0.01 0.11 -0.04 1.64 1.07 1sjiB1 LEU 307 HB3 -0.33 -0.04 0.01 -0.04 1.64 1.24 1sjiB1 LEU 307 HG -1.12 0.02 -0.03 -0.04 1.64 0.47 1sjiB1 LEU 307 HD13 -0.57 -0.00 -0.19 -0.04 0.93 0.13 1sjiB1 LEU 307 HD23 -0.04 0.03 0.02 -0.04 0.89 0.85 1sjiB1 PHE 308 H -0.54 0.04 -0.30 -0.55 8.34 6.99 1sjiB1 PHE 308 HA 0.01 0.04 0.43 -0.75 4.62 4.34 1sjiB1 PHE 308 HB2 -0.03 0.03 -0.01 -0.04 3.15 3.11 1sjiB1 PHE 308 HB3 -0.01 -0.01 0.12 -0.04 3.06 3.13 1sjiB1 PHE 308 HD2 -0.01 0.03 -0.06 -0.04 7.28 7.20 1sjiB1 PHE 308 HE2 -0.01 0.02 -0.05 -0.04 7.38 7.30 1sjiB1 PHE 308 HZ -0.02 0.01 -0.04 -0.04 7.32 7.23 1sjiB1 LYS 309 H -0.07 0.36 -0.70 -0.55 8.42 7.45 1sjiB1 LYS 309 HA 0.01 0.03 0.68 -0.75 4.32 4.28 1sjiB1 LYS 309 HB2 -0.09 0.18 0.07 -0.04 1.87 1.99 1sjiB1 LYS 309 HB3 -0.08 0.12 0.10 -0.04 1.79 1.88 1sjiB1 LYS 309 HG2 -0.01 -0.02 -0.02 -0.04 1.46 1.38 1sjiB1 LYS 309 HG3 0.01 -0.14 -0.24 -0.04 1.46 1.04 1sjiB1 LYS 309 HD2 -0.06 -0.03 -0.00 -0.04 1.69 1.56 1sjiB1 LYS 309 HD3 -0.06 0.10 -0.01 -0.04 1.68 1.67 1sjiB1 LYS 309 HE2 -0.02 -0.02 -0.03 -0.04 2.99 2.87 1sjiB1 LYS 309 HE3 -0.01 -0.06 -0.04 -0.04 2.99 2.84 1sjiB1 PRO 310 HA -0.02 0.09 0.52 -0.51 4.44 4.51 1sjiB1 PRO 310 HB2 -0.65 0.05 -0.04 -0.04 2.28 1.60 1sjiB1 PRO 310 HB3 -0.65 0.06 0.11 -0.04 2.02 1.50 1sjiB1 PRO 310 HG2 -0.13 0.09 -0.12 -0.04 2.03 1.83 1sjiB1 PRO 310 HG3 -0.02 -0.13 -0.18 -0.04 2.03 1.67 1sjiB1 PRO 310 HD2 -0.13 0.17 0.16 -0.04 3.68 3.84 1sjiB1 PRO 310 HD3 -0.03 0.03 0.15 -0.04 3.65 3.75 1sjiB1 GLN 311 H 0.05 0.63 0.35 -0.55 8.47 8.95 1sjiB1 GLN 311 HA -0.11 0.18 0.41 -0.75 4.36 4.10 1sjiB1 GLN 311 HB2 -0.05 -0.03 -0.24 -0.04 2.15 1.80 1sjiB1 GLN 311 HB3 0.22 -0.07 -0.12 -0.04 2.02 2.01 1sjiB1 GLN 311 HG2 -0.67 -0.08 -0.09 -0.04 2.40 1.52 1sjiB1 GLN 311 HG3 -0.09 0.14 0.15 -0.04 2.39 2.55 1sjiB1 GLN 311 HE21 -0.24 0.40 -0.21 -0.04 6.97 6.88 1sjiB1 GLN 311 HE22 -0.30 -0.14 -0.40 -0.04 7.69 6.81 1sjiB1 ILE 312 H 0.32 0.44 0.14 -0.55 8.25 8.60 1sjiB1 ILE 312 HA 0.33 0.20 0.74 -0.75 4.18 4.71 1sjiB1 ILE 312 HB 0.38 0.04 0.05 -0.04 1.89 2.33 1sjiB1 ILE 312 HG12 0.06 -0.00 -0.13 -0.04 1.49 1.37 1sjiB1 ILE 312 HG13 0.13 0.14 -0.08 -0.04 1.21 1.36 1sjiB1 ILE 312 HG23 -0.36 -0.02 0.01 -0.04 0.93 0.51 1sjiB1 ILE 312 HD13 0.13 -0.02 -0.09 -0.04 0.88 0.85 1sjiB1 GLY 313 H -0.13 0.86 0.36 -0.55 8.43 8.98 1sjiB1 GLY 313 HA2 -0.27 0.07 0.54 -0.51 4.01 3.84 1sjiB1 GLY 313 HA3 -2.20 -0.01 0.41 -0.51 4.01 1.71 1sjiB1 VAL 314 H -0.43 0.41 0.23 -0.55 8.24 7.90 1sjiB1 VAL 314 HA -0.23 0.21 0.99 -0.75 4.13 4.35 1sjiB1 VAL 314 HB -0.17 0.03 0.24 -0.04 2.12 2.18 1sjiB1 VAL 314 HG13 -0.16 -0.01 -0.14 -0.04 0.97 0.62 1sjiB1 VAL 314 HG23 -0.18 -0.01 -0.04 -0.04 0.95 0.68 1sjiB1 VAL 315 H -0.19 0.79 0.37 -0.55 8.24 8.66 1sjiB1 VAL 315 HA -0.11 0.17 0.90 -0.75 4.13 4.34 1sjiB1 VAL 315 HB -0.12 0.03 0.00 -0.04 2.12 1.99 1sjiB1 VAL 315 HG13 -0.07 -0.03 -0.08 -0.04 0.97 0.75 1sjiB1 VAL 315 HG23 0.39 0.02 -0.30 -0.04 0.95 1.02 1sjiB1 ASN 316 H 0.02 0.48 0.12 -0.55 8.53 8.61 1sjiB1 ASN 316 HA -0.05 0.02 0.77 -0.75 4.76 4.75 1sjiB1 ASN 316 HB2 -0.01 0.02 0.08 -0.04 2.88 2.93 1sjiB1 ASN 316 HB3 0.05 0.17 -0.01 -0.04 2.79 2.96 1sjiB1 ASN 316 HD21 -0.02 -0.04 0.01 -0.04 7.03 6.94 1sjiB1 ASN 316 HD22 -0.01 0.05 0.00 -0.04 7.74 7.74 1sjiB1 VAL 317 H -0.06 0.38 0.31 -0.55 8.24 8.32 1sjiB1 VAL 317 HA 0.30 0.08 0.25 -0.75 4.13 4.01 1sjiB1 VAL 317 HB -0.23 0.00 0.06 -0.04 2.12 1.91 1sjiB1 VAL 317 HG13 -0.06 0.06 0.02 -0.04 0.97 0.95 1sjiB1 VAL 317 HG23 0.07 0.01 0.04 -0.04 0.95 1.03 1sjiB1 THR 318 H 0.05 0.01 -0.29 -0.55 8.28 7.50 1sjiB1 THR 318 HA 0.11 0.20 0.73 -0.75 4.39 4.67 1sjiB1 THR 318 HB 0.05 -0.02 0.03 -0.04 4.32 4.33 1sjiB1 THR 318 HG23 0.04 0.01 -0.02 -0.04 1.22 1.21 1sjiB1 ASP 319 H 0.05 0.09 0.03 -0.55 8.40 8.03 1sjiB1 ASP 319 HA 0.08 0.07 0.77 -0.75 4.63 4.79 1sjiB1 ASP 319 HB2 0.04 -0.03 0.16 -0.04 2.71 2.84 1sjiB1 ASP 319 HB3 0.05 0.01 0.24 -0.04 2.70 2.96 1sjiB1 ALA 320 H 0.12 0.29 0.19 -0.55 8.40 8.46 1sjiB1 ALA 320 HA 0.21 0.23 0.15 -0.75 4.34 4.17 1sjiB1 ALA 320 HB3 0.16 -0.01 0.09 -0.04 1.41 1.61 1sjiB1 ASP 321 H 0.11 0.19 -0.12 -0.55 8.40 8.04 1sjiB1 ASP 321 HA 0.17 0.10 0.54 -0.75 4.63 4.68 1sjiB1 ASP 321 HB2 0.08 0.05 0.06 -0.04 2.71 2.86 1sjiB1 ASP 321 HB3 0.09 -0.04 0.11 -0.04 2.70 2.82 1sjiB1 SER 322 H 0.17 0.19 0.29 -0.55 8.46 8.57 1sjiB1 SER 322 HA -0.02 0.16 0.97 -0.75 4.49 4.85 1sjiB1 SER 322 HB2 -0.01 -0.04 0.02 -0.04 3.95 3.88 1sjiB1 SER 322 HB3 0.05 0.02 0.05 -0.04 3.93 4.01 1sjiB1 VAL 323 H -0.15 0.52 0.24 -0.55 8.24 8.30 1sjiB1 VAL 323 HA 0.09 0.13 0.87 -0.75 4.13 4.46 1sjiB1 VAL 323 HB -0.04 -0.01 0.27 -0.04 2.12 2.31 1sjiB1 VAL 323 HG13 0.07 -0.00 0.02 -0.04 0.97 1.02 1sjiB1 VAL 323 HG23 0.02 0.02 -0.05 -0.04 0.95 0.89 1sjiB1 TRP 324 H 0.32 0.24 0.03 -0.55 7.97 8.01 1sjiB1 TRP 324 HA 0.07 0.06 0.86 -0.75 4.62 4.85 1sjiB1 TRP 324 HB2 -0.01 0.12 0.02 -0.04 3.23 3.32 1sjiB1 TRP 324 HB3 -0.03 0.00 -0.25 -0.04 3.23 2.91 1sjiB1 TRP 324 HD1 -0.11 0.25 -0.24 -0.04 7.22 7.08 1sjiB1 TRP 324 HE1 0.04 -0.12 -0.45 -0.04 10.20 9.64 1sjiB1 TRP 324 HE3 -0.12 0.11 -0.14 -0.04 7.59 7.40 1sjiB1 TRP 324 HZ2 0.11 -0.02 -0.26 -0.04 7.44 7.24 1sjiB1 TRP 324 HZ3 -1.30 0.06 -0.10 -0.04 7.13 5.74 1sjiB1 TRP 324 HH2 -0.81 -0.00 -0.18 -0.04 7.19 6.16 1sjiB1 MET 325 H -0.14 0.43 0.35 -0.55 8.47 8.56 1sjiB1 MET 325 HA -0.07 0.02 0.80 -0.75 4.52 4.51 1sjiB1 MET 325 HB2 -1.68 0.01 0.21 -0.04 2.15 0.64 1sjiB1 MET 325 HB3 -0.68 0.23 0.41 -0.04 2.03 1.95 1sjiB1 MET 325 HG2 -0.27 -0.13 -0.00 -0.04 2.63 2.18 1sjiB1 MET 325 HG3 -0.60 -0.01 0.11 -0.04 2.56 2.01 1sjiB1 MET 325 HE3 -0.23 -0.02 -0.00 -0.04 2.10 1.80 1sjiB1 GLU 326 H 0.08 0.50 0.01 -0.55 8.60 8.65 1sjiB1 GLU 326 HA 0.02 0.16 0.56 -0.75 4.29 4.27 1sjiB1 GLU 326 HB2 0.13 0.02 -0.02 -0.04 2.09 2.19 1sjiB1 GLU 326 HB3 0.06 -0.04 -0.01 -0.04 1.99 1.97 1sjiB1 GLU 326 HG2 -0.03 -0.03 0.06 -0.04 2.34 2.31 1sjiB1 GLU 326 HG3 0.01 0.14 0.05 -0.04 2.34 2.50 1sjiB1 ILE 327 H -0.04 -0.04 -0.14 -0.55 8.25 7.49 1sjiB1 ILE 327 HA -0.02 0.01 0.29 -0.75 4.18 3.70 1sjiB1 ILE 327 HB -0.04 -0.06 0.06 -0.04 1.89 1.80 1sjiB1 ILE 327 HG12 -0.12 -0.03 -0.39 -0.04 1.49 0.91 1sjiB1 ILE 327 HG13 -0.07 0.33 -0.69 -0.04 1.21 0.75 1sjiB1 ILE 327 HG23 -0.07 -0.02 -0.02 -0.04 0.93 0.78 1sjiB1 ILE 327 HD13 -0.10 0.02 -0.03 -0.04 0.88 0.72 1sjiB1 PRO 328 HA 0.02 0.13 -0.49 -0.51 4.44 3.58 1sjiB1 PRO 328 HB2 0.03 0.06 0.04 -0.04 2.28 2.36 1sjiB1 PRO 328 HB3 0.04 0.02 0.05 -0.04 2.02 2.09 1sjiB1 PRO 328 HG2 0.02 0.03 -0.05 -0.04 2.03 1.99 1sjiB1 PRO 328 HG3 0.03 0.04 0.01 -0.04 2.03 2.07 1sjiB1 PRO 328 HD2 0.02 0.09 -0.17 -0.04 3.68 3.58 1sjiB1 PRO 328 HD3 0.03 0.09 0.10 -0.04 3.65 3.83 1sjiB1 ASP 329 H -0.00 0.31 0.67 -0.55 8.40 8.83 1sjiB1 ASP 329 HA -0.00 0.13 0.81 -0.75 4.63 4.81 1sjiB1 ASP 329 HB2 -0.01 -0.06 0.15 -0.04 2.71 2.75 1sjiB1 ASP 329 HB3 -0.01 -0.02 0.07 -0.04 2.70 2.70 1sjiB1 ASP 330 H -0.02 0.42 0.11 -0.55 8.40 8.37 1sjiB1 ASP 330 HA -0.04 0.11 0.28 -0.75 4.63 4.22 1sjiB1 ASP 330 HB2 -0.02 -0.08 0.02 -0.04 2.71 2.59 1sjiB1 ASP 330 HB3 -0.04 -0.02 -0.00 -0.04 2.70 2.61 1sjiB1 ASP 331 H -0.02 0.01 0.04 -0.55 8.40 7.88 1sjiB1 ASP 331 HA -0.02 -0.07 0.39 -0.75 4.63 4.18 1sjiB1 ASP 331 HB2 -0.02 -0.02 -0.01 -0.04 2.71 2.63 1sjiB1 ASP 331 HB3 -0.04 0.15 0.02 -0.04 2.70 2.80 1sjiB1 ASP 332 H -0.02 0.12 0.10 -0.55 8.40 8.04 1sjiB1 ASP 332 HA -0.05 0.20 1.01 -0.75 4.63 5.04 1sjiB1 ASP 332 HB2 -0.02 -0.07 0.13 -0.04 2.71 2.72 1sjiB1 ASP 332 HB3 -0.02 0.04 -0.01 -0.04 2.70 2.68 1sjiB1 LEU 333 H -0.04 0.25 -0.01 -0.55 8.37 8.02 1sjiB1 LEU 333 HA 0.01 0.10 0.54 -0.75 4.35 4.24 1sjiB1 LEU 333 HB2 -0.02 -0.09 -0.52 -0.04 1.64 0.97 1sjiB1 LEU 333 HB3 -0.01 0.07 0.06 -0.04 1.64 1.71 1sjiB1 LEU 333 HG 0.01 -0.11 -0.01 -0.04 1.64 1.50 1sjiB1 LEU 333 HD13 0.00 0.01 -0.02 -0.04 0.93 0.88 1sjiB1 LEU 333 HD23 -0.00 -0.00 -0.07 -0.04 0.89 0.78 1sjiB1 PRO 334 HA 0.03 0.02 0.17 -0.51 4.44 4.15 1sjiB1 PRO 334 HB2 0.09 0.09 0.10 -0.04 2.28 2.52 1sjiB1 PRO 334 HB3 0.03 -0.02 0.06 -0.04 2.02 2.06 1sjiB1 PRO 334 HG2 0.01 0.11 -0.02 -0.04 2.03 2.09 1sjiB1 PRO 334 HG3 -0.02 0.01 0.02 -0.04 2.03 2.00 1sjiB1 PRO 334 HD2 0.22 0.13 0.08 -0.04 3.68 4.07 1sjiB1 PRO 334 HD3 -0.06 0.13 -0.43 -0.04 3.65 3.26 1sjiB1 THR 335 H 0.04 0.24 0.15 -0.55 8.28 8.16 1sjiB1 THR 335 HA 0.01 0.24 0.46 -0.75 4.39 4.34 1sjiB1 THR 335 HB 0.01 -0.13 0.12 -0.04 4.32 4.28 1sjiB1 THR 335 HG23 0.01 0.09 -0.01 -0.04 1.22 1.28 1sjiB1 ALA 336 H -0.01 0.25 0.15 -0.55 8.40 8.24 1sjiB1 ALA 336 HA -0.01 0.13 0.45 -0.75 4.34 4.16 1sjiB1 ALA 336 HB3 -0.02 0.05 0.12 -0.04 1.41 1.52 1sjiB1 GLU 337 H 0.01 0.15 -0.00 -0.55 8.60 8.21 1sjiB1 GLU 337 HA 0.02 0.11 0.34 -0.75 4.29 4.01 1sjiB1 GLU 337 HB2 0.01 0.03 0.11 -0.04 2.09 2.20 1sjiB1 GLU 337 HB3 0.02 -0.03 0.04 -0.04 1.99 1.98 1sjiB1 GLU 337 HG2 0.01 0.03 0.05 -0.04 2.34 2.39 1sjiB1 GLU 337 HG3 0.01 0.04 0.00 -0.04 2.34 2.35 1sjiB1 GLU 338 H 0.03 -0.00 -0.47 -0.55 8.60 7.62 1sjiB1 GLU 338 HA 0.06 0.15 0.55 -0.75 4.29 4.30 1sjiB1 GLU 338 HB2 0.04 -0.10 0.03 -0.04 2.09 2.02 1sjiB1 GLU 338 HB3 0.05 0.06 0.01 -0.04 1.99 2.07 1sjiB1 GLU 338 HG2 0.03 0.06 -0.07 -0.04 2.34 2.33 1sjiB1 GLU 338 HG3 0.03 -0.09 -0.07 -0.04 2.34 2.16 1sjiB1 LEU 339 H 0.06 0.37 -0.06 -0.55 8.37 8.19 1sjiB1 LEU 339 HA 0.18 0.10 0.61 -0.75 4.35 4.48 1sjiB1 LEU 339 HB2 0.04 0.21 0.14 -0.04 1.64 1.99 1sjiB1 LEU 339 HB3 0.06 0.02 -0.04 -0.04 1.64 1.65 1sjiB1 LEU 339 HG 0.08 -0.04 -0.01 -0.04 1.64 1.63 1sjiB1 LEU 339 HD13 -0.06 0.01 -0.11 -0.04 0.93 0.72 1sjiB1 LEU 339 HD23 0.15 0.00 -0.02 -0.04 0.89 0.98 1sjiB1 GLU 340 H 0.06 0.83 0.14 -0.55 8.60 9.09 1sjiB1 GLU 340 HA 0.06 0.09 0.45 -0.75 4.29 4.14 1sjiB1 GLU 340 HB2 0.03 0.01 0.13 -0.04 2.09 2.21 1sjiB1 GLU 340 HB3 0.01 0.02 0.02 -0.04 1.99 2.00 1sjiB1 GLU 340 HG2 0.01 0.07 0.04 -0.04 2.34 2.42 1sjiB1 GLU 340 HG3 0.02 -0.00 0.10 -0.04 2.34 2.42 1sjiB1 ASP 341 H 0.07 0.33 -0.25 -0.55 8.40 8.00 1sjiB1 ASP 341 HA 0.01 0.01 0.18 -0.75 4.63 4.08 1sjiB1 ASP 341 HB2 0.08 0.08 0.05 -0.04 2.71 2.88 1sjiB1 ASP 341 HB3 0.05 -0.03 -0.06 -0.04 2.70 2.62 1sjiB1 TRP 342 H 0.28 0.25 -0.51 -0.55 7.97 7.44 1sjiB1 TRP 342 HA -0.02 0.06 0.66 -0.75 4.62 4.57 1sjiB1 TRP 342 HB2 0.00 -0.02 0.10 -0.04 3.23 3.27 1sjiB1 TRP 342 HB3 0.00 0.11 0.15 -0.04 3.23 3.45 1sjiB1 TRP 342 HD1 -0.01 -0.03 0.02 -0.04 7.22 7.16 1sjiB1 TRP 342 HE1 -0.04 0.02 -0.04 -0.04 10.20 10.10 1sjiB1 TRP 342 HE3 -0.01 0.13 -0.11 -0.04 7.59 7.56 1sjiB1 TRP 342 HZ2 -0.18 0.03 0.03 -0.04 7.44 7.28 1sjiB1 TRP 342 HZ3 -0.05 0.02 -0.13 -0.04 7.13 6.92 1sjiB1 TRP 342 HH2 -0.20 -0.04 -0.29 -0.04 7.19 6.63 1sjiB1 ILE 343 H 0.20 0.61 0.00 -0.55 8.25 8.51 1sjiB1 ILE 343 HA -0.75 0.03 0.53 -0.75 4.18 3.23 1sjiB1 ILE 343 HB -0.01 0.05 0.19 -0.04 1.89 2.08 1sjiB1 ILE 343 HG12 0.36 -0.05 -0.02 -0.04 1.49 1.74 1sjiB1 ILE 343 HG13 0.39 0.41 0.12 -0.04 1.21 2.09 1sjiB1 ILE 343 HG23 -0.11 -0.01 -0.06 -0.04 0.93 0.72 1sjiB1 ILE 343 HD13 0.08 -0.03 -0.10 -0.04 0.88 0.79 1sjiB1 GLU 344 H -0.08 0.94 0.07 -0.55 8.60 8.99 1sjiB1 GLU 344 HA -0.11 0.02 0.33 -0.75 4.29 3.78 1sjiB1 GLU 344 HB2 -0.04 0.01 -0.05 -0.04 2.09 1.97 1sjiB1 GLU 344 HB3 -0.05 0.03 0.00 -0.04 1.99 1.93 1sjiB1 GLU 344 HG2 -0.06 -0.02 -0.09 -0.04 2.34 2.12 1sjiB1 GLU 344 HG3 -0.04 -0.01 -0.02 -0.04 2.34 2.22 1sjiB1 ASP 345 H -0.23 0.22 -0.79 -0.55 8.40 7.05 1sjiB1 ASP 345 HA -0.15 0.05 0.70 -0.75 4.63 4.48 1sjiB1 ASP 345 HB2 -0.15 0.26 0.22 -0.04 2.71 3.00 1sjiB1 ASP 345 HB3 -0.16 -0.10 0.12 -0.04 2.70 2.51 1sjiB1 VAL 346 H -0.41 0.62 -0.27 -0.55 8.24 7.63 1sjiB1 VAL 346 HA -0.50 0.06 0.33 -0.75 4.13 3.27 1sjiB1 VAL 346 HB -0.34 -0.06 0.01 -0.04 2.12 1.70 1sjiB1 VAL 346 HG13 -0.89 0.04 0.14 -0.04 0.97 0.22 1sjiB1 VAL 346 HG23 -0.25 0.05 -0.05 -0.04 0.95 0.66 1sjiB1 LEU 347 H -0.18 0.17 -0.47 -0.55 8.37 7.34 1sjiB1 LEU 347 HA -0.11 -0.00 0.35 -0.75 4.35 3.83 1sjiB1 LEU 347 HB2 -0.08 0.06 -0.11 -0.04 1.64 1.46 1sjiB1 LEU 347 HB3 -0.10 0.01 0.04 -0.04 1.64 1.55 1sjiB1 LEU 347 HG -0.08 -0.01 -0.01 -0.04 1.64 1.50 1sjiB1 LEU 347 HD13 -0.13 0.02 -0.00 -0.04 0.93 0.78 1sjiB1 LEU 347 HD23 -0.09 -0.04 -0.02 -0.04 0.89 0.70 1sjiB1 SER 348 H -0.11 0.28 -0.14 -0.55 8.46 7.95 1sjiB1 SER 348 HA -0.05 -0.01 0.47 -0.75 4.49 4.14 1sjiB1 SER 348 HB2 -0.08 0.24 0.13 -0.04 3.95 4.20 1sjiB1 SER 348 HB3 -0.04 -0.03 0.00 -0.04 3.93 3.82 1sjiB1 GLY 349 H -0.13 0.27 -0.50 -0.55 8.43 7.52 1sjiB1 GLY 349 HA2 -0.04 0.04 0.52 -0.51 4.01 4.02 1sjiB1 GLY 349 HA3 -0.08 -0.00 0.30 -0.51 4.01 3.71 1sjiB1 LYS 350 H -0.07 0.27 -1.01 -0.55 8.42 7.07 1sjiB1 LYS 350 HA -0.05 0.05 0.46 -0.75 4.32 4.03 1sjiB1 LYS 350 HB2 -0.10 0.26 -0.21 -0.04 1.87 1.78 1sjiB1 LYS 350 HB3 -0.09 -0.14 0.15 -0.04 1.79 1.67 1sjiB1 LYS 350 HG2 -0.06 -0.09 0.06 -0.04 1.46 1.34 1sjiB1 LYS 350 HG3 -0.06 0.03 0.05 -0.04 1.46 1.43 1sjiB1 LYS 350 HD2 -0.10 0.05 -0.07 -0.04 1.69 1.52 1sjiB1 LYS 350 HD3 -0.09 -0.03 -0.02 -0.04 1.68 1.49 1sjiB1 LYS 350 HE2 -0.06 -0.05 0.01 -0.04 2.99 2.84 1sjiB1 LYS 350 HE3 -0.07 -0.01 -0.03 -0.04 2.99 2.84 1sjiB1 ILE 351 H -0.06 0.15 0.13 -0.55 8.25 7.92 1sjiB1 ILE 351 HA -0.03 -0.04 0.62 -0.75 4.18 3.97 1sjiB1 ILE 351 HB -0.05 0.05 0.18 -0.04 1.89 2.03 1sjiB1 ILE 351 HG12 -0.03 -0.01 -0.02 -0.04 1.49 1.39 1sjiB1 ILE 351 HG13 -0.05 -0.01 -0.00 -0.04 1.21 1.11 1sjiB1 ILE 351 HG23 -0.03 -0.02 -0.09 -0.04 0.93 0.74 1sjiB1 ILE 351 HD13 -0.04 0.02 0.02 -0.04 0.88 0.83 1sjiB1 ASN 352 H -0.03 0.24 0.17 -0.55 8.53 8.37 1sjiB1 ASN 352 HA -0.03 0.17 0.58 -0.75 4.76 4.73 1sjiB1 ASN 352 HB2 -0.03 0.18 -0.15 -0.04 2.88 2.83 1sjiB1 ASN 352 HB3 -0.02 0.01 0.08 -0.04 2.79 2.82 1sjiB1 ASN 352 HD21 -0.02 -0.05 0.03 -0.04 7.03 6.95 1sjiB1 ASN 352 HD22 -0.02 0.02 0.04 -0.04 7.74 7.74