============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. TYR 28 0.840 -14.285 -8.575 33.276 -99.200 -91.000 TYR 32 0.840 -8.631 -16.422 26.757 -99.200 -91.000 TYR 54 0.840 13.027 -16.428 23.281 -99.200 -91.000 TYR 89 0.840 -3.638 -22.629 19.809 -99.200 -91.000 TYR 92 0.840 -4.988 -19.861 32.911 -99.200 -91.000 PHE 98 1.000 -3.859 -18.965 28.295 -99.200 -91.000 TYR 113 0.840 6.079 -16.164 5.229 -99.200 -91.000 PHE 119 1.000 -2.341 -21.451 15.122 -99.200 -91.000 PHE 128 1.000 -10.936 -8.916 19.974 -99.200 -91.000 HIS 145 0.900 -2.385 -8.979 15.099 -99.200 -91.000 TYR 188 0.840 -8.945 9.867 20.343 -99.200 -91.000 HIS 205 0.900 -5.733 20.277 17.806 -99.200 -91.000 TYR 217 0.840 7.780 11.709 31.542 -99.200 -91.000 PHE 221 1.000 3.704 4.722 34.392 -99.200 -91.000 TRP 232 1.040 0.139 -0.469 34.882 -99.200 -91.000 TRP6 232 1.020 -0.618 1.766 35.043 -99.200 -91.000 PHE 239 1.000 -3.249 0.574 40.297 -99.200 -91.000 HIS 243 0.900 -10.721 3.685 40.622 -99.200 -91.000 TYR 246 0.840 -11.878 -1.342 35.101 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kjiB1 MET 1 HA 0.03 -0.01 0.24 -0.75 4.52 4.02 3kjiB1 MET 1 HB2 0.12 0.03 0.03 -0.04 2.15 2.29 3kjiB1 MET 1 HB3 -0.14 -0.10 0.02 -0.04 2.03 1.77 3kjiB1 MET 1 HG2 -0.01 -0.06 -0.24 -0.04 2.63 2.28 3kjiB1 MET 1 HG3 0.02 0.06 -0.05 -0.04 2.56 2.55 3kjiB1 MET 1 HE3 0.12 -0.02 -0.11 -0.04 2.10 2.05 3kjiB1 LYS 2 H 0.03 0.16 0.17 -0.55 8.42 8.22 3kjiB1 LYS 2 HA -0.07 0.13 1.06 -0.75 4.32 4.70 3kjiB1 LYS 2 HB2 0.17 -0.12 0.45 -0.04 1.87 2.33 3kjiB1 LYS 2 HB3 0.27 -0.08 0.08 -0.04 1.79 2.02 3kjiB1 LYS 2 HG2 0.03 -0.08 -0.01 -0.04 1.46 1.37 3kjiB1 LYS 2 HG3 0.11 0.24 0.13 -0.04 1.46 1.90 3kjiB1 LYS 2 HD2 -0.24 -0.11 0.02 -0.04 1.69 1.31 3kjiB1 LYS 2 HD3 -0.11 -0.04 -0.10 -0.04 1.68 1.39 3kjiB1 LYS 2 HE2 -0.01 -0.04 -0.13 -0.04 2.99 2.76 3kjiB1 LYS 2 HE3 0.00 0.04 -0.02 -0.04 2.99 2.97 3kjiB1 LEU 3 H 0.01 0.90 0.37 -0.55 8.37 9.10 3kjiB1 LEU 3 HA 0.08 0.27 1.16 -0.75 4.35 5.10 3kjiB1 LEU 3 HB2 -0.00 0.07 0.13 -0.04 1.64 1.79 3kjiB1 LEU 3 HB3 0.02 -0.09 -0.08 -0.04 1.64 1.45 3kjiB1 LEU 3 HG 0.01 0.00 -0.09 -0.04 1.64 1.52 3kjiB1 LEU 3 HD13 0.01 0.04 -0.36 -0.04 0.93 0.58 3kjiB1 LEU 3 HD23 0.00 -0.01 -0.14 -0.04 0.89 0.70 3kjiB1 ALA 4 H 0.05 0.69 0.40 -0.55 8.40 8.99 3kjiB1 ALA 4 HA 0.11 0.25 0.97 -0.75 4.34 4.92 3kjiB1 ALA 4 HB3 0.00 -0.01 0.01 -0.04 1.41 1.37 3kjiB1 VAL 5 H 0.04 0.64 0.32 -0.55 8.24 8.69 3kjiB1 VAL 5 HA 0.00 0.30 1.05 -0.75 4.13 4.73 3kjiB1 VAL 5 HB 0.02 -0.14 0.08 -0.04 2.12 2.04 3kjiB1 VAL 5 HG13 0.01 -0.02 -0.09 -0.04 0.97 0.83 3kjiB1 VAL 5 HG23 0.00 0.02 -0.23 -0.04 0.95 0.70 3kjiB1 ALA 6 H 0.00 0.76 0.36 -0.55 8.40 8.97 3kjiB1 ALA 6 HA 0.02 0.25 1.08 -0.75 4.34 4.93 3kjiB1 ALA 6 HB3 0.00 0.02 -0.17 -0.04 1.41 1.21 3kjiB1 GLY 7 H 0.02 0.44 0.22 -0.55 8.43 8.56 3kjiB1 GLY 7 HA2 0.03 0.13 0.48 -0.51 4.01 4.13 3kjiB1 GLY 7 HA3 0.03 0.06 0.45 -0.51 4.01 4.03 3kjiB1 LYS 8 H 0.02 0.22 0.20 -0.55 8.42 8.30 3kjiB1 LYS 8 HA 0.01 -0.05 0.59 -0.75 4.32 4.12 3kjiB1 LYS 8 HB2 0.01 0.05 0.17 -0.04 1.87 2.06 3kjiB1 LYS 8 HB3 0.01 0.01 0.12 -0.04 1.79 1.89 3kjiB1 LYS 8 HG2 0.01 0.06 0.03 -0.04 1.46 1.51 3kjiB1 LYS 8 HG3 0.01 -0.09 0.17 -0.04 1.46 1.51 3kjiB1 LYS 8 HD2 0.00 0.04 0.07 -0.04 1.69 1.76 3kjiB1 LYS 8 HD3 0.00 -0.06 0.11 -0.04 1.68 1.69 3kjiB1 LYS 8 HE2 0.00 -0.02 0.06 -0.04 2.99 3.00 3kjiB1 LYS 8 HE3 0.00 0.01 0.02 -0.04 2.99 2.98 3kjiB1 GLY 9 H 0.01 0.12 0.20 -0.55 8.43 8.22 3kjiB1 GLY 9 HA2 0.02 -0.01 0.45 -0.51 4.01 3.96 3kjiB1 GLY 9 HA3 0.01 0.09 0.35 -0.51 4.01 3.96 3kjiB1 GLY 10 H 0.02 0.05 0.13 -0.55 8.43 8.09 3kjiB1 GLY 10 HA2 0.02 0.04 0.34 -0.51 4.01 3.90 3kjiB1 GLY 10 HA3 0.01 0.24 0.62 -0.51 4.01 4.38 3kjiB1 VAL 11 H 0.02 0.36 -0.37 -0.55 8.24 7.69 3kjiB1 VAL 11 HA 0.01 0.13 0.30 -0.75 4.13 3.83 3kjiB1 VAL 11 HB 0.02 0.04 -0.20 -0.04 2.12 1.94 3kjiB1 VAL 11 HG13 0.02 0.03 -0.02 -0.04 0.97 0.96 3kjiB1 VAL 11 HG23 0.02 0.07 -0.16 -0.04 0.95 0.84 3kjiB1 GLY 12 H 0.01 -0.12 -0.26 -0.55 8.43 7.52 3kjiB1 GLY 12 HA2 0.00 -0.02 0.17 -0.51 4.01 3.65 3kjiB1 GLY 12 HA3 -0.03 0.30 0.74 -0.51 4.01 4.52 3kjiB1 LYS 13 H 0.02 -0.02 -0.01 -0.55 8.42 7.86 3kjiB1 LYS 13 HA 0.03 0.22 0.28 -0.75 4.32 4.09 3kjiB1 LYS 13 HB2 0.03 0.10 -0.13 -0.04 1.87 1.83 3kjiB1 LYS 13 HB3 0.03 -0.12 0.02 -0.04 1.79 1.68 3kjiB1 LYS 13 HG2 0.03 -0.04 -0.64 -0.04 1.46 0.77 3kjiB1 LYS 13 HG3 0.03 0.09 -0.38 -0.04 1.46 1.16 3kjiB1 LYS 13 HD2 0.03 0.24 0.14 -0.04 1.69 2.06 3kjiB1 LYS 13 HD3 0.03 0.07 -0.04 -0.04 1.68 1.69 3kjiB1 LYS 13 HE2 0.03 -0.03 -0.19 -0.04 2.99 2.77 3kjiB1 LYS 13 HE3 0.03 -0.05 -0.26 -0.04 2.99 2.67 3kjiB1 THR 14 H 0.04 0.05 -0.11 -0.55 8.28 7.71 3kjiB1 THR 14 HA 0.05 0.15 0.39 -0.75 4.39 4.23 3kjiB1 THR 14 HB 0.05 -0.02 -0.07 -0.04 4.32 4.24 3kjiB1 THR 14 HG23 0.06 0.02 -0.29 -0.04 1.22 0.98 3kjiB1 THR 15 H 0.08 -0.03 -0.45 -0.55 8.28 7.32 3kjiB1 THR 15 HA 0.25 0.10 0.29 -0.75 4.39 4.27 3kjiB1 THR 15 HB 0.04 0.15 0.00 -0.04 4.32 4.48 3kjiB1 THR 15 HG23 0.08 0.02 -0.12 -0.04 1.22 1.16 3kjiB1 VAL 16 H 0.10 0.40 -0.36 -0.55 8.24 7.83 3kjiB1 VAL 16 HA 0.15 0.04 0.31 -0.75 4.13 3.87 3kjiB1 VAL 16 HB 0.04 0.08 0.01 -0.04 2.12 2.21 3kjiB1 VAL 16 HG13 -0.01 0.00 -0.19 -0.04 0.97 0.74 3kjiB1 VAL 16 HG23 0.06 0.10 -0.06 -0.04 0.95 1.01 3kjiB1 ALA 17 H 0.05 0.33 -0.30 -0.55 8.40 7.94 3kjiB1 ALA 17 HA -0.03 0.08 0.29 -0.75 4.34 3.93 3kjiB1 ALA 17 HB3 0.02 0.02 0.02 -0.04 1.41 1.43 3kjiB1 ALA 18 H 0.09 0.60 -0.15 -0.55 8.40 8.39 3kjiB1 ALA 18 HA 0.02 0.02 0.31 -0.75 4.34 3.94 3kjiB1 ALA 18 HB3 0.23 0.02 -0.06 -0.04 1.41 1.57 3kjiB1 GLY 19 H -0.18 0.38 -0.39 -0.55 8.43 7.69 3kjiB1 GLY 19 HA2 -1.35 0.00 0.38 -0.51 4.01 2.53 3kjiB1 GLY 19 HA3 -1.82 0.05 0.23 -0.51 4.01 1.95 3kjiB1 LEU 20 H -0.31 0.48 -0.18 -0.55 8.37 7.82 3kjiB1 LEU 20 HA -0.33 0.03 0.39 -0.75 4.35 3.69 3kjiB1 LEU 20 HB2 -0.11 0.09 0.05 -0.04 1.64 1.62 3kjiB1 LEU 20 HB3 -0.06 0.02 -0.07 -0.04 1.64 1.49 3kjiB1 LEU 20 HG -0.16 0.09 -0.03 -0.04 1.64 1.49 3kjiB1 LEU 20 HD13 -0.03 -0.01 -0.15 -0.04 0.93 0.70 3kjiB1 LEU 20 HD23 -0.04 -0.01 -0.12 -0.04 0.89 0.68 3kjiB1 ILE 21 H -0.16 0.47 -0.26 -0.55 8.25 7.75 3kjiB1 ILE 21 HA -0.10 0.07 0.25 -0.75 4.18 3.65 3kjiB1 ILE 21 HB -0.06 0.07 0.10 -0.04 1.89 1.95 3kjiB1 ILE 21 HG12 -0.05 0.02 -0.09 -0.04 1.49 1.33 3kjiB1 ILE 21 HG13 -0.06 0.16 -0.01 -0.04 1.21 1.25 3kjiB1 ILE 21 HG23 -0.03 -0.01 -0.24 -0.04 0.93 0.60 3kjiB1 ILE 21 HD13 -0.01 -0.06 -0.21 -0.04 0.88 0.56 3kjiB1 LYS 22 H -0.15 0.58 -0.13 -0.55 8.42 8.17 3kjiB1 LYS 22 HA -0.02 0.01 0.33 -0.75 4.32 3.88 3kjiB1 LYS 22 HB2 -0.14 0.04 0.14 -0.04 1.87 1.87 3kjiB1 LYS 22 HB3 0.06 -0.03 -0.05 -0.04 1.79 1.72 3kjiB1 LYS 22 HG2 0.04 0.09 0.07 -0.04 1.46 1.62 3kjiB1 LYS 22 HG3 0.16 -0.05 0.02 -0.04 1.46 1.54 3kjiB1 LYS 22 HD2 0.08 -0.01 0.01 -0.04 1.69 1.74 3kjiB1 LYS 22 HD3 0.04 -0.03 0.01 -0.04 1.68 1.65 3kjiB1 LYS 22 HE2 0.06 -0.05 0.03 -0.04 2.99 2.99 3kjiB1 LYS 22 HE3 0.06 -0.07 0.05 -0.04 2.99 3.00 3kjiB1 ILE 23 H -0.30 0.51 -0.18 -0.55 8.25 7.73 3kjiB1 ILE 23 HA -0.11 -0.01 0.34 -0.75 4.18 3.64 3kjiB1 ILE 23 HB -0.61 0.10 0.09 -0.04 1.89 1.43 3kjiB1 ILE 23 HG12 -0.22 -0.07 -0.01 -0.04 1.49 1.15 3kjiB1 ILE 23 HG13 -0.54 0.17 0.06 -0.04 1.21 0.86 3kjiB1 ILE 23 HG23 -0.73 -0.01 -0.16 -0.04 0.93 -0.02 3kjiB1 ILE 23 HD13 -0.45 -0.03 -0.17 -0.04 0.88 0.19 3kjiB1 MET 24 H -0.30 0.66 -0.25 -0.55 8.47 8.03 3kjiB1 MET 24 HA -0.08 -0.03 0.32 -0.75 4.52 3.98 3kjiB1 MET 24 HB2 -0.10 0.14 0.09 -0.04 2.15 2.23 3kjiB1 MET 24 HB3 -0.01 -0.04 -0.10 -0.04 2.03 1.84 3kjiB1 MET 24 HG2 0.32 -0.03 -0.03 -0.04 2.63 2.84 3kjiB1 MET 24 HG3 -0.09 0.01 -0.00 -0.04 2.56 2.44 3kjiB1 MET 24 HE3 -0.40 0.01 -0.13 -0.04 2.10 1.53 3kjiB1 ALA 25 H -0.04 0.42 -0.57 -0.55 8.40 7.66 3kjiB1 ALA 25 HA 0.07 0.02 0.24 -0.75 4.34 3.92 3kjiB1 ALA 25 HB3 0.02 0.01 0.04 -0.04 1.41 1.43 3kjiB1 SER 26 H 0.02 0.38 -0.49 -0.55 8.46 7.82 3kjiB1 SER 26 HA 0.02 0.09 0.61 -0.75 4.49 4.45 3kjiB1 SER 26 HB2 0.03 0.05 0.06 -0.04 3.95 4.05 3kjiB1 SER 26 HB3 0.03 -0.06 0.03 -0.04 3.93 3.88 3kjiB1 ASP 27 H 0.07 0.29 -0.05 -0.55 8.40 8.16 3kjiB1 ASP 27 HA -0.10 0.14 0.76 -0.75 4.63 4.67 3kjiB1 ASP 27 HB2 -0.09 0.07 0.05 -0.04 2.71 2.69 3kjiB1 ASP 27 HB3 -0.28 -0.02 0.15 -0.04 2.70 2.51 3kjiB1 TYR 28 H 0.10 0.23 -0.38 -0.55 8.29 7.69 3kjiB1 TYR 28 HA 0.00 0.18 0.96 -0.75 4.56 4.95 3kjiB1 TYR 28 HB2 -0.01 0.02 -0.13 -0.04 3.06 2.90 3kjiB1 TYR 28 HB3 -0.01 -0.07 0.06 -0.04 2.98 2.92 3kjiB1 TYR 28 HD2 0.02 0.14 0.03 -0.04 7.15 7.29 3kjiB1 TYR 28 HE2 0.07 0.01 -0.00 -0.04 6.85 6.89 3kjiB1 ASP 29 H 0.11 0.15 0.17 -0.55 8.40 8.27 3kjiB1 ASP 29 HA 0.02 0.12 0.58 -0.75 4.63 4.60 3kjiB1 ASP 29 HB2 0.04 -0.01 0.12 -0.04 2.71 2.82 3kjiB1 ASP 29 HB3 0.01 -0.01 0.08 -0.04 2.70 2.74 3kjiB1 LYS 30 H 0.10 0.13 0.01 -0.55 8.42 8.10 3kjiB1 LYS 30 HA 0.02 0.22 0.60 -0.75 4.32 4.41 3kjiB1 LYS 30 HB2 0.00 0.12 -0.19 -0.04 1.87 1.77 3kjiB1 LYS 30 HB3 -0.06 -0.10 -0.05 -0.04 1.79 1.54 3kjiB1 LYS 30 HG2 -0.33 -0.02 -0.21 -0.04 1.46 0.86 3kjiB1 LYS 30 HG3 0.07 0.08 0.02 -0.04 1.46 1.58 3kjiB1 LYS 30 HD2 0.02 0.02 -0.06 -0.04 1.69 1.63 3kjiB1 LYS 30 HD3 -0.18 -0.06 -0.09 -0.04 1.68 1.32 3kjiB1 LYS 30 HE2 -1.18 -0.01 -0.16 -0.04 2.99 1.61 3kjiB1 LYS 30 HE3 -0.33 0.00 -0.12 -0.04 2.99 2.50 3kjiB1 ILE 31 H -0.05 0.72 0.29 -0.55 8.25 8.67 3kjiB1 ILE 31 HA -0.13 0.33 0.89 -0.75 4.18 4.51 3kjiB1 ILE 31 HB -0.04 -0.08 -0.08 -0.04 1.89 1.64 3kjiB1 ILE 31 HG12 -0.26 0.11 -0.06 -0.04 1.49 1.24 3kjiB1 ILE 31 HG13 -0.02 -0.06 -0.57 -0.04 1.21 0.51 3kjiB1 ILE 31 HG23 -0.08 -0.03 -0.42 -0.04 0.93 0.36 3kjiB1 ILE 31 HD13 -0.13 0.01 -0.27 -0.04 0.88 0.46 3kjiB1 TYR 32 H -0.01 0.71 0.20 -0.55 8.29 8.65 3kjiB1 TYR 32 HA 0.04 0.18 0.82 -0.75 4.56 4.84 3kjiB1 TYR 32 HB2 -0.13 0.14 0.19 -0.04 3.06 3.22 3kjiB1 TYR 32 HB3 -0.07 -0.07 -0.06 -0.04 2.98 2.74 3kjiB1 TYR 32 HD2 -0.01 0.13 -0.12 -0.04 7.15 7.11 3kjiB1 TYR 32 HE2 -0.48 -0.04 -0.15 -0.04 6.85 6.15 3kjiB1 ALA 33 H 0.09 0.79 0.36 -0.55 8.40 9.10 3kjiB1 ALA 33 HA 0.00 0.22 0.83 -0.75 4.34 4.64 3kjiB1 ALA 33 HB3 0.00 -0.04 -0.01 -0.04 1.41 1.32 3kjiB1 VAL 34 H -0.00 0.72 0.35 -0.55 8.24 8.75 3kjiB1 VAL 34 HA -0.01 0.34 1.23 -0.75 4.13 4.93 3kjiB1 VAL 34 HB -0.03 -0.08 0.14 -0.04 2.12 2.11 3kjiB1 VAL 34 HG13 -0.09 -0.01 -0.16 -0.04 0.97 0.67 3kjiB1 VAL 34 HG23 -0.05 0.06 -0.30 -0.04 0.95 0.61 3kjiB1 ASP 35 H -0.03 0.67 0.38 -0.55 8.40 8.87 3kjiB1 ASP 35 HA -0.01 0.02 0.74 -0.75 4.63 4.63 3kjiB1 ASP 35 HB2 -0.01 0.01 0.19 -0.04 2.71 2.86 3kjiB1 ASP 35 HB3 -0.02 -0.04 0.37 -0.04 2.70 2.97 3kjiB1 GLY 36 H -0.02 0.38 0.33 -0.55 8.43 8.58 3kjiB1 GLY 36 HA2 -0.15 0.10 0.86 -0.51 4.01 4.31 3kjiB1 GLY 36 HA3 -0.12 0.18 0.49 -0.51 4.01 4.05 3kjiB1 ASP 37 H 0.03 0.14 -0.29 -0.55 8.40 7.73 3kjiB1 ASP 37 HA 0.07 0.18 0.83 -0.75 4.63 4.95 3kjiB1 ASP 37 HB2 0.05 0.02 -0.19 -0.04 2.71 2.54 3kjiB1 ASP 37 HB3 0.03 0.00 0.03 -0.04 2.70 2.73 3kjiB1 PRO 38 HA 0.01 0.13 0.37 -0.51 4.44 4.44 3kjiB1 PRO 38 HB2 0.01 0.05 -0.04 -0.04 2.28 2.25 3kjiB1 PRO 38 HB3 0.01 0.06 0.05 -0.04 2.02 2.09 3kjiB1 PRO 38 HG2 0.01 0.00 -0.05 -0.04 2.03 1.95 3kjiB1 PRO 38 HG3 0.03 0.04 -0.26 -0.04 2.03 1.80 3kjiB1 PRO 38 HD2 0.03 0.07 0.14 -0.04 3.68 3.88 3kjiB1 PRO 38 HD3 0.07 0.25 0.02 -0.04 3.65 3.95 3kjiB1 ASP 39 H 0.02 -0.01 -0.44 -0.55 8.40 7.43 3kjiB1 ASP 39 HA 0.02 0.22 0.60 -0.75 4.63 4.72 3kjiB1 ASP 39 HB2 0.02 -0.08 0.01 -0.04 2.71 2.62 3kjiB1 ASP 39 HB3 0.02 0.01 0.10 -0.04 2.70 2.78 3kjiB1 SER 40 H 0.02 0.54 -0.27 -0.55 8.46 8.21 3kjiB1 SER 40 HA 0.03 0.17 0.69 -0.75 4.49 4.62 3kjiB1 SER 40 HB2 0.03 -0.02 -0.02 -0.04 3.95 3.91 3kjiB1 SER 40 HB3 0.03 -0.03 -0.10 -0.04 3.93 3.80 3kjiB1 CYS 41 H 0.03 0.21 0.01 -0.55 8.50 8.21 3kjiB1 CYS 41 HA 0.02 0.20 0.84 -0.75 4.58 4.89 3kjiB1 CYS 41 HB2 0.03 0.12 -0.00 -0.04 2.97 3.08 3kjiB1 CYS 41 HB3 0.03 0.02 0.14 -0.04 2.97 3.12 3kjiB1 LEU 42 H 0.02 0.29 0.10 -0.55 8.37 8.23 3kjiB1 LEU 42 HA 0.04 0.05 0.30 -0.75 4.35 3.99 3kjiB1 LEU 42 HB2 0.02 -0.02 0.12 -0.04 1.64 1.71 3kjiB1 LEU 42 HB3 0.01 0.06 -0.00 -0.04 1.64 1.66 3kjiB1 LEU 42 HG 0.02 -0.04 -0.05 -0.04 1.64 1.54 3kjiB1 LEU 42 HD13 0.00 0.04 -0.29 -0.04 0.93 0.64 3kjiB1 LEU 42 HD23 0.04 0.01 -0.09 -0.04 0.89 0.80 3kjiB1 GLY 43 H 0.01 0.12 -0.12 -0.55 8.43 7.89 3kjiB1 GLY 43 HA2 0.01 0.13 0.28 -0.51 4.01 3.92 3kjiB1 GLY 43 HA3 0.00 0.12 0.21 -0.51 4.01 3.84 3kjiB1 GLN 44 H 0.03 0.05 -0.32 -0.55 8.47 7.68 3kjiB1 GLN 44 HA 0.03 0.31 0.44 -0.75 4.36 4.39 3kjiB1 GLN 44 HB2 0.03 -0.07 0.04 -0.04 2.15 2.11 3kjiB1 GLN 44 HB3 0.03 0.07 -0.06 -0.04 2.02 2.02 3kjiB1 GLN 44 HG2 0.03 0.28 -0.33 -0.04 2.40 2.35 3kjiB1 GLN 44 HG3 0.04 -0.12 -0.15 -0.04 2.39 2.12 3kjiB1 GLN 44 HE21 0.02 -0.00 -0.00 -0.04 6.97 6.95 3kjiB1 GLN 44 HE22 0.02 0.11 -0.03 -0.04 7.69 7.75 3kjiB1 THR 45 H 0.05 0.33 -0.31 -0.55 8.28 7.80 3kjiB1 THR 45 HA 0.07 0.12 0.48 -0.75 4.39 4.30 3kjiB1 THR 45 HB 0.13 -0.07 -0.00 -0.04 4.32 4.33 3kjiB1 THR 45 HG23 0.06 0.07 -0.07 -0.04 1.22 1.24 3kjiB1 LEU 46 H 0.06 0.38 -0.23 -0.55 8.37 8.04 3kjiB1 LEU 46 HA 0.12 0.01 0.46 -0.75 4.35 4.20 3kjiB1 LEU 46 HB2 0.04 0.06 0.11 -0.04 1.64 1.81 3kjiB1 LEU 46 HB3 0.05 -0.02 0.06 -0.04 1.64 1.69 3kjiB1 LEU 46 HG 0.06 -0.01 -0.06 -0.04 1.64 1.59 3kjiB1 LEU 46 HD13 0.01 -0.03 -0.13 -0.04 0.93 0.74 3kjiB1 LEU 46 HD23 0.06 -0.00 0.02 -0.04 0.89 0.92 3kjiB1 GLY 47 H 0.06 0.22 -0.85 -0.55 8.43 7.31 3kjiB1 GLY 47 HA2 0.04 0.04 0.18 -0.51 4.01 3.76 3kjiB1 GLY 47 HA3 0.05 0.15 0.89 -0.51 4.01 4.59 3kjiB1 LEU 48 H 0.03 0.43 0.08 -0.55 8.37 8.37 3kjiB1 LEU 48 HA 0.02 0.11 0.59 -0.75 4.35 4.32 3kjiB1 LEU 48 HB2 0.02 -0.16 -0.42 -0.04 1.64 1.04 3kjiB1 LEU 48 HB3 0.02 -0.05 -0.10 -0.04 1.64 1.46 3kjiB1 LEU 48 HG 0.01 0.08 -0.12 -0.04 1.64 1.57 3kjiB1 LEU 48 HD13 -0.01 -0.04 -0.21 -0.04 0.93 0.64 3kjiB1 LEU 48 HD23 0.01 0.02 -0.10 -0.04 0.89 0.78 3kjiB1 SER 49 H 0.02 0.07 0.16 -0.55 8.46 8.16 3kjiB1 SER 49 HA 0.02 0.25 0.52 -0.75 4.49 4.52 3kjiB1 SER 49 HB2 0.01 0.02 0.16 -0.04 3.95 4.10 3kjiB1 SER 49 HB3 0.01 0.16 0.14 -0.04 3.93 4.20 3kjiB1 ILE 50 H 0.02 0.23 0.15 -0.55 8.25 8.10 3kjiB1 ILE 50 HA 0.05 0.08 0.35 -0.75 4.18 3.91 3kjiB1 ILE 50 HB 0.02 0.08 0.11 -0.04 1.89 2.06 3kjiB1 ILE 50 HG12 0.01 0.01 -0.29 -0.04 1.49 1.18 3kjiB1 ILE 50 HG13 0.06 -0.03 0.02 -0.04 1.21 1.22 3kjiB1 ILE 50 HG23 0.00 0.01 0.09 -0.04 0.93 0.99 3kjiB1 ILE 50 HD13 0.00 0.02 -0.02 -0.04 0.88 0.84 3kjiB1 GLU 51 H 0.02 0.11 -0.11 -0.55 8.60 8.08 3kjiB1 GLU 51 HA 0.04 0.12 0.37 -0.75 4.29 4.07 3kjiB1 GLU 51 HB2 0.02 -0.03 0.03 -0.04 2.09 2.07 3kjiB1 GLU 51 HB3 0.02 0.08 -0.03 -0.04 1.99 2.02 3kjiB1 GLU 51 HG2 -0.01 0.07 0.01 -0.04 2.34 2.37 3kjiB1 GLU 51 HG3 -0.03 0.04 0.01 -0.04 2.34 2.32 3kjiB1 GLU 52 H 0.03 0.04 -0.30 -0.55 8.60 7.82 3kjiB1 GLU 52 HA 0.04 0.12 0.37 -0.75 4.29 4.06 3kjiB1 GLU 52 HB2 0.02 -0.00 0.06 -0.04 2.09 2.13 3kjiB1 GLU 52 HB3 0.02 0.09 0.00 -0.04 1.99 2.06 3kjiB1 GLU 52 HG2 0.02 0.07 0.01 -0.04 2.34 2.40 3kjiB1 GLU 52 HG3 0.02 -0.13 0.04 -0.04 2.34 2.23 3kjiB1 ALA 53 H 0.05 0.40 -0.32 -0.55 8.40 7.98 3kjiB1 ALA 53 HA 0.01 0.09 0.46 -0.75 4.34 4.14 3kjiB1 ALA 53 HB3 0.03 -0.01 -0.05 -0.04 1.41 1.35 3kjiB1 TYR 54 H 0.16 0.45 -0.17 -0.55 8.29 8.17 3kjiB1 TYR 54 HA 0.00 0.03 0.38 -0.75 4.56 4.22 3kjiB1 TYR 54 HB2 0.00 -0.01 0.09 -0.04 3.06 3.10 3kjiB1 TYR 54 HB3 0.00 0.05 0.08 -0.04 2.98 3.07 3kjiB1 TYR 54 HD2 0.00 0.01 -0.17 -0.04 7.15 6.96 3kjiB1 TYR 54 HE2 0.01 -0.02 -0.02 -0.04 6.85 6.77 3kjiB1 ALA 55 H 0.10 0.26 -0.49 -0.55 8.40 7.73 3kjiB1 ALA 55 HA 0.09 0.02 0.41 -0.75 4.34 4.11 3kjiB1 ALA 55 HB3 0.05 0.02 0.05 -0.04 1.41 1.49 3kjiB1 ILE 56 H -0.02 0.22 -0.55 -0.55 8.25 7.35 3kjiB1 ILE 56 HA -0.03 0.06 0.48 -0.75 4.18 3.93 3kjiB1 ILE 56 HB -0.05 0.07 0.16 -0.04 1.89 2.03 3kjiB1 ILE 56 HG12 -0.07 0.01 -0.08 -0.04 1.49 1.31 3kjiB1 ILE 56 HG13 -0.03 0.17 0.04 -0.04 1.21 1.35 3kjiB1 ILE 56 HG23 -0.07 -0.02 -0.12 -0.04 0.93 0.68 3kjiB1 ILE 56 HD13 -0.08 -0.04 -0.03 -0.04 0.88 0.68 3kjiB1 THR 57 H -0.02 0.23 0.13 -0.55 8.28 8.07 3kjiB1 THR 57 HA -0.10 0.06 0.31 -0.75 4.39 3.90 3kjiB1 THR 57 HB 0.01 -0.03 0.06 -0.04 4.32 4.33 3kjiB1 THR 57 HG23 -0.02 0.03 -0.14 -0.04 1.22 1.05 3kjiB1 PRO 58 HA -0.03 0.31 0.62 -0.51 4.44 4.84 3kjiB1 PRO 58 HB2 -0.03 -0.06 -0.15 -0.04 2.28 2.00 3kjiB1 PRO 58 HB3 -0.05 -0.05 -0.02 -0.04 2.02 1.86 3kjiB1 PRO 58 HG2 -0.05 -0.12 0.04 -0.04 2.03 1.87 3kjiB1 PRO 58 HG3 -0.08 -0.01 0.06 -0.04 2.03 1.96 3kjiB1 PRO 58 HD2 -0.12 0.06 0.19 -0.04 3.68 3.78 3kjiB1 PRO 58 HD3 -0.14 0.24 0.17 -0.04 3.65 3.88 3kjiB1 LEU 59 H -0.02 0.56 0.33 -0.55 8.37 8.70 3kjiB1 LEU 59 HA 0.08 0.06 0.41 -0.75 4.35 4.14 3kjiB1 LEU 59 HB2 -0.07 0.15 0.35 -0.04 1.64 2.03 3kjiB1 LEU 59 HB3 -0.07 -0.07 -0.02 -0.04 1.64 1.45 3kjiB1 LEU 59 HG -0.68 -0.02 -0.02 -0.04 1.64 0.88 3kjiB1 LEU 59 HD13 -0.09 0.02 0.04 -0.04 0.93 0.86 3kjiB1 LEU 59 HD23 -0.20 -0.03 -0.02 -0.04 0.89 0.60 3kjiB1 ILE 60 H 0.02 0.50 0.04 -0.55 8.25 8.26 3kjiB1 ILE 60 HA 0.07 0.01 0.26 -0.75 4.18 3.77 3kjiB1 ILE 60 HB 0.00 0.02 -0.06 -0.04 1.89 1.81 3kjiB1 ILE 60 HG12 -0.06 0.23 -0.09 -0.04 1.49 1.53 3kjiB1 ILE 60 HG13 -0.03 -0.01 -0.00 -0.04 1.21 1.13 3kjiB1 ILE 60 HG23 -0.02 -0.01 -0.13 -0.04 0.93 0.72 3kjiB1 ILE 60 HD13 -0.00 -0.02 -0.07 -0.04 0.88 0.74 3kjiB1 GLU 61 H 0.01 0.40 -0.62 -0.55 8.60 7.84 3kjiB1 GLU 61 HA -0.00 0.14 0.85 -0.75 4.29 4.52 3kjiB1 GLU 61 HB2 -0.03 0.15 0.04 -0.04 2.09 2.22 3kjiB1 GLU 61 HB3 -0.02 -0.05 0.18 -0.04 1.99 2.06 3kjiB1 GLU 61 HG2 -0.02 0.01 -0.05 -0.04 2.34 2.24 3kjiB1 GLU 61 HG3 -0.02 -0.11 -0.15 -0.04 2.34 2.01 3kjiB1 MET 62 H 0.02 0.73 -0.15 -0.55 8.47 8.52 3kjiB1 MET 62 HA -0.02 0.10 0.64 -0.75 4.52 4.49 3kjiB1 MET 62 HB2 -0.02 0.17 0.20 -0.04 2.15 2.45 3kjiB1 MET 62 HB3 -0.09 -0.18 0.17 -0.04 2.03 1.89 3kjiB1 MET 62 HG2 0.04 -0.03 -0.03 -0.04 2.63 2.56 3kjiB1 MET 62 HG3 0.05 0.22 -0.10 -0.04 2.56 2.68 3kjiB1 MET 62 HE3 0.08 0.03 -0.20 -0.04 2.10 1.97 3kjiB1 LYS 63 H -0.03 0.59 -0.37 -0.55 8.42 8.05 3kjiB1 LYS 63 HA -0.05 0.06 0.27 -0.75 4.32 3.84 3kjiB1 LYS 63 HB2 -0.01 0.12 0.12 -0.04 1.87 2.06 3kjiB1 LYS 63 HB3 -0.02 -0.10 0.16 -0.04 1.79 1.79 3kjiB1 LYS 63 HG2 -0.02 -0.02 -0.20 -0.04 1.46 1.17 3kjiB1 LYS 63 HG3 -0.01 0.01 0.01 -0.04 1.46 1.42 3kjiB1 LYS 63 HD2 -0.00 0.04 0.03 -0.04 1.69 1.72 3kjiB1 LYS 63 HD3 -0.01 -0.01 0.01 -0.04 1.68 1.63 3kjiB1 LYS 63 HE2 -0.00 0.02 -0.00 -0.04 2.99 2.96 3kjiB1 LYS 63 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.90 3kjiB1 ASP 64 H -0.04 0.16 -0.04 -0.55 8.40 7.93 3kjiB1 ASP 64 HA -0.05 0.06 0.42 -0.75 4.63 4.31 3kjiB1 ASP 64 HB2 -0.03 -0.00 0.09 -0.04 2.71 2.73 3kjiB1 ASP 64 HB3 -0.02 0.06 -0.02 -0.04 2.70 2.67 3kjiB1 GLU 65 H -0.10 0.12 -0.19 -0.55 8.60 7.88 3kjiB1 GLU 65 HA -0.10 0.02 0.39 -0.75 4.29 3.85 3kjiB1 GLU 65 HB2 -0.04 -0.02 0.09 -0.04 2.09 2.08 3kjiB1 GLU 65 HB3 -0.30 0.16 0.10 -0.04 1.99 1.90 3kjiB1 GLU 65 HG2 0.06 0.05 -0.03 -0.04 2.34 2.38 3kjiB1 GLU 65 HG3 -0.48 -0.02 -0.12 -0.04 2.34 1.68 3kjiB1 ILE 66 H -0.31 0.62 -0.26 -0.55 8.25 7.75 3kjiB1 ILE 66 HA -0.64 0.02 0.39 -0.75 4.18 3.20 3kjiB1 ILE 66 HB -0.15 0.17 0.10 -0.04 1.89 1.96 3kjiB1 ILE 66 HG12 -0.51 -0.06 -0.07 -0.04 1.49 0.81 3kjiB1 ILE 66 HG13 -0.36 0.30 -0.19 -0.04 1.21 0.92 3kjiB1 ILE 66 HG23 -0.07 -0.03 -0.25 -0.04 0.93 0.54 3kjiB1 ILE 66 HD13 -0.00 -0.04 -0.15 -0.04 0.88 0.65 3kjiB1 ARG 67 H -0.12 0.58 0.02 -0.55 8.46 8.39 3kjiB1 ARG 67 HA -0.05 -0.03 0.40 -0.75 4.34 3.90 3kjiB1 ARG 67 HB2 -0.04 -0.04 0.08 -0.04 1.90 1.85 3kjiB1 ARG 67 HB3 -0.05 0.10 0.17 -0.04 1.80 1.97 3kjiB1 ARG 67 HG2 -0.03 0.07 -0.26 -0.04 1.67 1.41 3kjiB1 ARG 67 HG3 -0.03 -0.13 0.02 -0.04 1.67 1.49 3kjiB1 ARG 67 HD2 -0.02 0.04 -0.08 -0.04 3.22 3.13 3kjiB1 ARG 67 HD3 -0.02 -0.05 -0.04 -0.04 3.22 3.07 3kjiB1 GLU 68 H -0.09 0.57 -0.20 -0.55 8.60 8.33 3kjiB1 GLU 68 HA -0.02 0.05 0.51 -0.75 4.29 4.07 3kjiB1 GLU 68 HB2 -0.03 0.01 0.08 -0.04 2.09 2.10 3kjiB1 GLU 68 HB3 -0.04 0.05 0.17 -0.04 1.99 2.12 3kjiB1 GLU 68 HG2 -0.00 -0.01 0.01 -0.04 2.34 2.29 3kjiB1 GLU 68 HG3 -0.00 -0.03 -0.02 -0.04 2.34 2.25 3kjiB1 LYS 69 H -0.10 0.61 0.01 -0.55 8.42 8.39 3kjiB1 LYS 69 HA 0.02 0.03 0.35 -0.75 4.32 3.97 3kjiB1 LYS 69 HB2 -0.11 0.12 0.12 -0.04 1.87 1.96 3kjiB1 LYS 69 HB3 0.10 -0.08 -0.01 -0.04 1.79 1.76 3kjiB1 LYS 69 HG2 0.01 0.04 0.11 -0.04 1.46 1.58 3kjiB1 LYS 69 HG3 0.23 -0.06 -0.01 -0.04 1.46 1.58 3kjiB1 LYS 69 HD2 0.14 0.01 0.01 -0.04 1.69 1.81 3kjiB1 LYS 69 HD3 0.07 -0.03 0.04 -0.04 1.68 1.72 3kjiB1 LYS 69 HE2 0.13 -0.05 0.02 -0.04 2.99 3.05 3kjiB1 LYS 69 HE3 0.28 -0.07 0.07 -0.04 2.99 3.23 3kjiB1 THR 70 H -0.04 0.27 -0.46 -0.55 8.28 7.50 3kjiB1 THR 70 HA 0.02 0.16 0.78 -0.75 4.39 4.60 3kjiB1 THR 70 HB 0.00 -0.10 0.10 -0.04 4.32 4.27 3kjiB1 THR 70 HG23 0.02 0.01 -0.03 -0.04 1.22 1.18 3kjiB1 GLY 71 H -0.01 0.28 -0.29 -0.55 8.43 7.86 3kjiB1 GLY 71 HA2 -0.00 0.09 0.31 -0.51 4.01 3.90 3kjiB1 GLY 71 HA3 0.00 0.08 0.47 -0.51 4.01 4.06 3kjiB1 ASP 72 H -0.02 0.42 0.08 -0.55 8.40 8.34 3kjiB1 ASP 72 HA -0.01 0.03 0.25 -0.75 4.63 4.15 3kjiB1 ASP 72 HB2 -0.02 0.02 0.07 -0.04 2.71 2.74 3kjiB1 ASP 72 HB3 -0.01 -0.07 0.06 -0.04 2.70 2.64 3kjiB1 GLY 73 H -0.01 0.18 0.15 -0.55 8.43 8.21 3kjiB1 GLY 73 HA2 -0.01 -0.03 0.36 -0.51 4.01 3.82 3kjiB1 GLY 73 HA3 -0.01 0.13 0.67 -0.51 4.01 4.30 3kjiB1 GLY 74 H -0.00 -0.01 -0.31 -0.55 8.43 7.56 3kjiB1 GLY 74 HA2 -0.00 0.12 0.74 -0.51 4.01 4.36 3kjiB1 GLY 74 HA3 -0.00 0.10 0.26 -0.51 4.01 3.85 3kjiB1 LEU 75 H 0.00 0.12 0.10 -0.55 8.37 8.04 3kjiB1 LEU 75 HA 0.00 -0.03 0.45 -0.75 4.35 4.02 3kjiB1 LEU 75 HB2 0.00 -0.05 0.13 -0.04 1.64 1.68 3kjiB1 LEU 75 HB3 0.00 0.03 0.15 -0.04 1.64 1.78 3kjiB1 LEU 75 HG 0.00 0.14 -0.16 -0.04 1.64 1.58 3kjiB1 LEU 75 HD13 0.00 -0.02 0.01 -0.04 0.93 0.88 3kjiB1 LEU 75 HD23 0.00 -0.01 -0.00 -0.04 0.89 0.84 3kjiB1 LEU 76 H -0.00 0.06 0.21 -0.55 8.37 8.09 3kjiB1 LEU 76 HA 0.00 0.05 0.29 -0.75 4.35 3.94 3kjiB1 LEU 76 HB2 -0.00 -0.03 0.12 -0.04 1.64 1.69 3kjiB1 LEU 76 HB3 0.00 -0.06 0.11 -0.04 1.64 1.66 3kjiB1 LEU 76 HG 0.00 -0.08 -0.05 -0.04 1.64 1.47 3kjiB1 LEU 76 HD13 0.01 0.03 -0.48 -0.04 0.93 0.45 3kjiB1 LEU 76 HD23 0.00 -0.01 -0.02 -0.04 0.89 0.82 3kjiB1 ILE 77 H 0.01 0.46 0.33 -0.55 8.25 8.50 3kjiB1 ILE 77 HA 0.01 0.05 0.76 -0.75 4.18 4.25 3kjiB1 ILE 77 HB 0.02 0.00 0.16 -0.04 1.89 2.03 3kjiB1 ILE 77 HG12 0.01 -0.10 -0.05 -0.04 1.49 1.31 3kjiB1 ILE 77 HG13 0.01 0.33 0.04 -0.04 1.21 1.55 3kjiB1 ILE 77 HG23 0.02 -0.05 -0.23 -0.04 0.93 0.63 3kjiB1 ILE 77 HD13 0.01 -0.05 -0.23 -0.04 0.88 0.57 3kjiB1 LEU 78 H 0.02 0.08 0.12 -0.55 8.37 8.03 3kjiB1 LEU 78 HA 0.02 0.15 0.72 -0.75 4.35 4.48 3kjiB1 LEU 78 HB2 0.01 0.02 0.04 -0.04 1.64 1.67 3kjiB1 LEU 78 HB3 0.01 -0.05 0.14 -0.04 1.64 1.70 3kjiB1 LEU 78 HG 0.01 0.02 -0.15 -0.04 1.64 1.48 3kjiB1 LEU 78 HD13 0.01 -0.00 -0.01 -0.04 0.93 0.89 3kjiB1 LEU 78 HD23 0.01 -0.00 -0.02 -0.04 0.89 0.83 3kjiB1 ASN 79 H 0.02 0.06 0.03 -0.55 8.53 8.10 3kjiB1 ASN 79 HA 0.03 0.24 0.90 -0.75 4.76 5.17 3kjiB1 ASN 79 HB2 0.02 0.00 0.21 -0.04 2.88 3.07 3kjiB1 ASN 79 HB3 0.02 0.04 0.09 -0.04 2.79 2.89 3kjiB1 ASN 79 HD21 0.01 -0.02 -0.03 -0.04 7.03 6.94 3kjiB1 ASN 79 HD22 0.01 0.05 -0.04 -0.04 7.74 7.72 3kjiB1 PRO 80 HA 0.05 0.07 0.33 -0.51 4.44 4.38 3kjiB1 PRO 80 HB2 0.13 -0.08 -0.14 -0.04 2.28 2.14 3kjiB1 PRO 80 HB3 0.11 0.11 -0.01 -0.04 2.02 2.18 3kjiB1 PRO 80 HG2 0.11 -0.04 -0.22 -0.04 2.03 1.84 3kjiB1 PRO 80 HG3 0.06 0.14 -0.20 -0.04 2.03 1.99 3kjiB1 PRO 80 HD2 0.06 0.11 0.08 -0.04 3.68 3.89 3kjiB1 PRO 80 HD3 0.05 0.45 -0.55 -0.04 3.65 3.55 3kjiB1 LYS 81 H 0.06 0.22 0.13 -0.55 8.42 8.28 3kjiB1 LYS 81 HA 0.04 0.11 0.72 -0.75 4.32 4.44 3kjiB1 LYS 81 HB2 0.03 -0.05 0.05 -0.04 1.87 1.86 3kjiB1 LYS 81 HB3 0.03 0.07 0.09 -0.04 1.79 1.94 3kjiB1 LYS 81 HG2 0.04 0.06 0.15 -0.04 1.46 1.66 3kjiB1 LYS 81 HG3 0.06 -0.02 0.25 -0.04 1.46 1.71 3kjiB1 LYS 81 HD2 0.03 0.02 0.02 -0.04 1.69 1.72 3kjiB1 LYS 81 HD3 0.03 -0.04 0.01 -0.04 1.68 1.63 3kjiB1 LYS 81 HE2 0.02 0.00 0.01 -0.04 2.99 2.99 3kjiB1 LYS 81 HE3 0.02 0.03 0.02 -0.04 2.99 3.02 3kjiB1 VAL 82 H 0.05 0.15 0.11 -0.55 8.24 8.01 3kjiB1 VAL 82 HA 0.17 0.26 1.08 -0.75 4.13 4.89 3kjiB1 VAL 82 HB 0.29 -0.01 -0.06 -0.04 2.12 2.30 3kjiB1 VAL 82 HG13 0.22 0.02 -0.36 -0.04 0.97 0.82 3kjiB1 VAL 82 HG23 0.02 0.02 -0.30 -0.04 0.95 0.65 3kjiB1 ASP 83 H 0.01 0.11 0.12 -0.55 8.40 8.10 3kjiB1 ASP 83 HA -0.06 0.09 0.31 -0.75 4.63 4.21 3kjiB1 ASP 83 HB2 -0.04 0.09 0.07 -0.04 2.71 2.79 3kjiB1 ASP 83 HB3 -0.03 0.02 0.14 -0.04 2.70 2.80 3kjiB1 GLY 84 H -0.01 -0.00 -0.69 -0.55 8.43 7.19 3kjiB1 GLY 84 HA2 -0.04 0.16 0.50 -0.51 4.01 4.11 3kjiB1 GLY 84 HA3 -0.02 0.03 0.19 -0.51 4.01 3.70 3kjiB1 ASP 85 H -0.07 0.27 -0.08 -0.55 8.40 7.96 3kjiB1 ASP 85 HA -0.16 0.20 0.71 -0.75 4.63 4.62 3kjiB1 ASP 85 HB2 -0.24 0.05 0.02 -0.04 2.71 2.50 3kjiB1 ASP 85 HB3 -0.19 -0.01 0.11 -0.04 2.70 2.57 3kjiB1 LEU 86 H -0.21 0.25 -0.49 -0.55 8.37 7.38 3kjiB1 LEU 86 HA -0.36 0.02 0.28 -0.75 4.35 3.53 3kjiB1 LEU 86 HB2 -0.17 0.07 -0.00 -0.04 1.64 1.50 3kjiB1 LEU 86 HB3 -0.23 0.04 -0.09 -0.04 1.64 1.32 3kjiB1 LEU 86 HG -0.30 -0.02 -0.13 -0.04 1.64 1.15 3kjiB1 LEU 86 HD13 -0.01 -0.02 -0.08 -0.04 0.93 0.78 3kjiB1 LEU 86 HD23 -0.43 0.01 -0.12 -0.04 0.89 0.30 3kjiB1 ASP 87 H -0.23 0.18 -0.40 -0.55 8.40 7.40 3kjiB1 ASP 87 HA -0.56 0.11 0.34 -0.75 4.63 3.76 3kjiB1 ASP 87 HB2 -0.14 0.03 -0.02 -0.04 2.71 2.54 3kjiB1 ASP 87 HB3 -0.14 0.02 0.08 -0.04 2.70 2.62 3kjiB1 LYS 88 H -0.31 0.56 -0.63 -0.55 8.42 7.49 3kjiB1 LYS 88 HA 0.06 0.18 0.84 -0.75 4.32 4.65 3kjiB1 LYS 88 HB2 -0.23 0.10 0.04 -0.04 1.87 1.74 3kjiB1 LYS 88 HB3 0.02 -0.06 0.12 -0.04 1.79 1.82 3kjiB1 LYS 88 HG2 -0.02 0.02 -0.09 -0.04 1.46 1.32 3kjiB1 LYS 88 HG3 -0.13 -0.08 -0.15 -0.04 1.46 1.06 3kjiB1 LYS 88 HD2 -0.09 -0.02 0.03 -0.04 1.69 1.57 3kjiB1 LYS 88 HD3 -0.01 -0.03 0.00 -0.04 1.68 1.61 3kjiB1 LYS 88 HE2 -0.02 0.01 -0.03 -0.04 2.99 2.90 3kjiB1 LYS 88 HE3 -0.06 0.03 -0.02 -0.04 2.99 2.90 3kjiB1 TYR 89 H -0.03 0.39 -0.07 -0.55 8.29 8.03 3kjiB1 TYR 89 HA 0.10 0.15 0.73 -0.75 4.56 4.78 3kjiB1 TYR 89 HB2 0.06 0.08 0.12 -0.04 3.06 3.28 3kjiB1 TYR 89 HB3 0.06 -0.07 0.18 -0.04 2.98 3.12 3kjiB1 TYR 89 HD2 0.04 0.04 -0.14 -0.04 7.15 7.04 3kjiB1 TYR 89 HE2 0.08 -0.04 -0.09 -0.04 6.85 6.76 3kjiB1 GLY 90 H 0.23 0.25 -0.57 -0.55 8.43 7.80 3kjiB1 GLY 90 HA2 -0.04 0.03 0.37 -0.51 4.01 3.86 3kjiB1 GLY 90 HA3 -0.13 0.17 0.44 -0.51 4.01 3.98 3kjiB1 ARG 91 H -0.66 0.44 0.27 -0.55 8.46 7.97 3kjiB1 ARG 91 HA -0.26 0.18 0.79 -0.75 4.34 4.29 3kjiB1 ARG 91 HB2 -0.18 -0.08 -0.03 -0.04 1.90 1.57 3kjiB1 ARG 91 HB3 -0.10 0.13 0.00 -0.04 1.80 1.79 3kjiB1 ARG 91 HG2 -0.07 -0.04 -0.42 -0.04 1.67 1.10 3kjiB1 ARG 91 HG3 -0.04 -0.03 -0.09 -0.04 1.67 1.47 3kjiB1 ARG 91 HD2 -0.00 0.23 0.21 -0.04 3.22 3.61 3kjiB1 ARG 91 HD3 0.01 -0.04 -0.00 -0.04 3.22 3.15 3kjiB1 TYR 92 H 0.04 0.18 0.15 -0.55 8.29 8.11 3kjiB1 TYR 92 HA -0.08 0.14 0.81 -0.75 4.56 4.68 3kjiB1 TYR 92 HB2 0.04 -0.06 0.11 -0.04 3.06 3.11 3kjiB1 TYR 92 HB3 0.03 0.20 -0.05 -0.04 2.98 3.11 3kjiB1 TYR 92 HD2 0.14 0.00 -0.18 -0.04 7.15 7.07 3kjiB1 TYR 92 HE2 0.04 0.02 -0.12 -0.04 6.85 6.74 3kjiB1 ILE 93 H 0.05 0.81 0.39 -0.55 8.25 8.95 3kjiB1 ILE 93 HA 0.01 0.06 0.58 -0.75 4.18 4.07 3kjiB1 ILE 93 HB 0.03 -0.04 0.15 -0.04 1.89 1.98 3kjiB1 ILE 93 HG12 -0.03 -0.02 -0.07 -0.04 1.49 1.34 3kjiB1 ILE 93 HG13 -0.06 0.03 -0.06 -0.04 1.21 1.07 3kjiB1 ILE 93 HG23 0.02 -0.00 -0.15 -0.04 0.93 0.76 3kjiB1 ILE 93 HD13 -0.00 -0.02 -0.09 -0.04 0.88 0.73 3kjiB1 ASP 94 H 0.10 0.15 0.18 -0.55 8.40 8.28 3kjiB1 ASP 94 HA 0.03 0.23 0.58 -0.75 4.63 4.72 3kjiB1 ASP 94 HB2 0.02 -0.08 0.22 -0.04 2.71 2.82 3kjiB1 ASP 94 HB3 0.03 0.14 -0.05 -0.04 2.70 2.78 3kjiB1 ASP 95 H -0.01 0.16 0.14 -0.55 8.40 8.15 3kjiB1 ASP 95 HA -0.13 0.11 0.39 -0.75 4.63 4.24 3kjiB1 ASP 95 HB2 -0.06 0.08 0.14 -0.04 2.71 2.83 3kjiB1 ASP 95 HB3 -0.05 -0.02 0.13 -0.04 2.70 2.73 3kjiB1 LYS 96 H 0.05 -0.20 -0.42 -0.55 8.42 7.29 3kjiB1 LYS 96 HA 0.06 0.37 1.12 -0.75 4.32 5.12 3kjiB1 LYS 96 HB2 0.03 -0.10 -0.03 -0.04 1.87 1.73 3kjiB1 LYS 96 HB3 0.04 0.00 -0.10 -0.04 1.79 1.69 3kjiB1 LYS 96 HG2 0.01 0.27 -0.11 -0.04 1.46 1.59 3kjiB1 LYS 96 HG3 0.01 -0.21 -0.32 -0.04 1.46 0.89 3kjiB1 LYS 96 HD2 0.03 -0.05 0.02 -0.04 1.69 1.64 3kjiB1 LYS 96 HD3 0.05 0.14 -0.02 -0.04 1.68 1.80 3kjiB1 LYS 96 HE2 0.01 -0.01 0.07 -0.04 2.99 3.02 3kjiB1 LYS 96 HE3 0.00 -0.18 0.00 -0.04 2.99 2.77 3kjiB1 ILE 97 H 0.10 -0.12 0.05 -0.55 8.25 7.73 3kjiB1 ILE 97 HA 0.04 0.38 0.99 -0.75 4.18 4.84 3kjiB1 ILE 97 HB 0.04 -0.15 0.14 -0.04 1.89 1.88 3kjiB1 ILE 97 HG12 0.01 0.14 -0.16 -0.04 1.49 1.45 3kjiB1 ILE 97 HG13 0.04 -0.13 -0.07 -0.04 1.21 1.01 3kjiB1 ILE 97 HG23 0.01 0.02 -0.15 -0.04 0.93 0.76 3kjiB1 ILE 97 HD13 0.02 0.01 -0.08 -0.04 0.88 0.79 3kjiB1 PHE 98 H 0.04 0.83 0.39 -0.55 8.34 9.05 3kjiB1 PHE 98 HA -0.22 0.16 1.03 -0.75 4.62 4.84 3kjiB1 PHE 98 HB2 -0.66 0.02 -0.11 -0.04 3.15 2.36 3kjiB1 PHE 98 HB3 -0.42 -0.02 0.06 -0.04 3.06 2.63 3kjiB1 PHE 98 HD2 -1.04 -0.05 -0.33 -0.04 7.28 5.82 3kjiB1 PHE 98 HE2 -0.16 0.05 -0.29 -0.04 7.38 6.94 3kjiB1 PHE 98 HZ -0.08 0.02 -0.45 -0.04 7.32 6.77 3kjiB1 LEU 99 H -0.52 0.73 0.33 -0.55 8.37 8.37 3kjiB1 LEU 99 HA -0.03 0.35 1.13 -0.75 4.35 5.05 3kjiB1 LEU 99 HB2 -0.08 -0.06 -0.02 -0.04 1.64 1.44 3kjiB1 LEU 99 HB3 -0.18 0.04 0.13 -0.04 1.64 1.59 3kjiB1 LEU 99 HG -0.07 0.02 -0.36 -0.04 1.64 1.20 3kjiB1 LEU 99 HD13 -0.02 0.04 -0.08 -0.04 0.93 0.83 3kjiB1 LEU 99 HD23 -0.04 -0.03 -0.05 -0.04 0.89 0.73 3kjiB1 ILE 100 H 0.02 0.64 0.43 -0.55 8.25 8.79 3kjiB1 ILE 100 HA 0.01 0.32 0.97 -0.75 4.18 4.72 3kjiB1 ILE 100 HB 0.04 -0.08 0.08 -0.04 1.89 1.88 3kjiB1 ILE 100 HG12 0.34 0.15 -0.25 -0.04 1.49 1.69 3kjiB1 ILE 100 HG13 0.40 -0.04 -0.39 -0.04 1.21 1.14 3kjiB1 ILE 100 HG23 0.02 0.04 -0.12 -0.04 0.93 0.83 3kjiB1 ILE 100 HD13 0.03 -0.01 -0.14 -0.04 0.88 0.72 3kjiB1 ARG 101 H -0.02 0.42 0.12 -0.55 8.46 8.43 3kjiB1 ARG 101 HA -0.04 0.01 1.05 -0.75 4.34 4.61 3kjiB1 ARG 101 HB2 -0.04 0.18 0.07 -0.04 1.90 2.08 3kjiB1 ARG 101 HB3 -0.04 -0.08 0.05 -0.04 1.80 1.69 3kjiB1 ARG 101 HG2 -0.03 -0.17 -0.02 -0.04 1.67 1.41 3kjiB1 ARG 101 HG3 -0.05 0.01 -0.24 -0.04 1.67 1.35 3kjiB1 ARG 101 HD2 -0.04 -0.08 0.01 -0.04 3.22 3.07 3kjiB1 ARG 101 HD3 -0.05 0.45 0.04 -0.04 3.22 3.61 3kjiB1 MET 102 H -0.07 0.49 0.23 -0.55 8.47 8.57 3kjiB1 MET 102 HA -0.08 0.02 0.44 -0.75 4.52 4.15 3kjiB1 MET 102 HB2 -0.06 -0.04 0.30 -0.04 2.15 2.32 3kjiB1 MET 102 HB3 -0.03 0.01 0.08 -0.04 2.03 2.05 3kjiB1 MET 102 HG2 -0.20 0.06 -0.14 -0.04 2.63 2.31 3kjiB1 MET 102 HG3 -0.65 -0.03 0.02 -0.04 2.56 1.86 3kjiB1 MET 102 HE3 -0.12 0.01 -0.00 -0.04 2.10 1.95 3kjiB1 GLY 103 H -0.01 0.09 0.01 -0.55 8.43 7.97 3kjiB1 GLY 103 HA2 -0.01 0.03 0.30 -0.51 4.01 3.82 3kjiB1 GLY 103 HA3 -0.01 0.14 0.72 -0.51 4.01 4.35 3kjiB1 GLU 104 H -0.02 0.22 0.14 -0.55 8.60 8.40 3kjiB1 GLU 104 HA 0.02 0.32 1.29 -0.75 4.29 5.16 3kjiB1 GLU 104 HB2 0.00 -0.01 -0.06 -0.04 2.09 1.98 3kjiB1 GLU 104 HB3 -0.02 0.06 0.02 -0.04 1.99 2.00 3kjiB1 GLU 104 HG2 -0.05 -0.16 0.02 -0.04 2.34 2.11 3kjiB1 GLU 104 HG3 -0.03 0.06 0.12 -0.04 2.34 2.46 3kjiB1 ILE 105 H -0.04 0.12 0.14 -0.55 8.25 7.93 3kjiB1 ILE 105 HA -0.12 0.13 0.39 -0.75 4.18 3.83 3kjiB1 ILE 105 HB -0.07 -0.03 0.15 -0.04 1.89 1.90 3kjiB1 ILE 105 HG12 -0.04 0.06 -0.01 -0.04 1.49 1.46 3kjiB1 ILE 105 HG13 -0.04 0.03 -0.04 -0.04 1.21 1.13 3kjiB1 ILE 105 HG23 -0.07 -0.03 -0.21 -0.04 0.93 0.58 3kjiB1 ILE 105 HD13 -0.03 -0.00 0.01 -0.04 0.88 0.81 3kjiB1 LYS 106 H -0.07 0.00 -0.01 -0.55 8.42 7.78 3kjiB1 LYS 106 HA -0.06 -0.00 0.27 -0.75 4.32 3.77 3kjiB1 LYS 106 HB2 -0.09 -0.03 -0.24 -0.04 1.87 1.47 3kjiB1 LYS 106 HB3 -0.22 0.28 -0.26 -0.04 1.79 1.55 3kjiB1 LYS 106 HG2 -0.07 -0.03 0.14 -0.04 1.46 1.46 3kjiB1 LYS 106 HG3 -0.04 -0.03 0.00 -0.04 1.46 1.35 3kjiB1 LYS 106 HD2 -0.03 -0.01 0.00 -0.04 1.69 1.61 3kjiB1 LYS 106 HD3 -0.06 -0.01 -0.04 -0.04 1.68 1.53 3kjiB1 LYS 106 HE2 -0.07 0.01 -0.00 -0.04 2.99 2.88 3kjiB1 LYS 106 HE3 -0.23 0.10 -0.02 -0.04 2.99 2.81 3kjiB1 LYS 107 H -0.04 0.04 -0.03 -0.55 8.42 7.84 3kjiB1 LYS 107 HA 0.03 0.27 1.25 -0.75 4.32 5.11 3kjiB1 LYS 107 HB2 -0.01 -0.01 -0.12 -0.04 1.87 1.69 3kjiB1 LYS 107 HB3 0.01 0.04 0.06 -0.04 1.79 1.86 3kjiB1 LYS 107 HG2 0.07 -0.05 -0.26 -0.04 1.46 1.18 3kjiB1 LYS 107 HG3 0.17 0.01 -0.01 -0.04 1.46 1.59 3kjiB1 LYS 107 HD2 0.04 0.00 -0.07 -0.04 1.69 1.62 3kjiB1 LYS 107 HD3 0.04 0.05 -0.07 -0.04 1.68 1.65 3kjiB1 LYS 107 HE2 0.08 0.03 -0.03 -0.04 2.99 3.03 3kjiB1 LYS 107 HE3 0.18 -0.03 -0.05 -0.04 2.99 3.06 3kjiB1 GLY 108 H 0.11 0.17 0.26 -0.55 8.43 8.43 3kjiB1 GLY 108 HA2 0.03 0.24 0.80 -0.51 4.01 4.58 3kjiB1 GLY 108 HA3 0.05 0.03 0.36 -0.51 4.01 3.94 3kjiB1 GLY 109 H 0.10 0.05 -0.01 -0.55 8.43 8.02 3kjiB1 GLY 109 HA2 0.05 0.01 0.28 -0.51 4.01 3.84 3kjiB1 GLY 109 HA3 0.03 0.18 0.52 -0.51 4.01 4.22 3kjiB1 SER 110 H 0.05 -0.10 -0.81 -0.55 8.46 7.06 3kjiB1 SER 110 HA -0.00 0.10 0.31 -0.75 4.49 4.14 3kjiB1 SER 110 HB2 0.01 0.04 -0.02 -0.04 3.95 3.93 3kjiB1 SER 110 HB3 0.02 0.06 0.05 -0.04 3.93 4.02 3kjiB1 GLN 111 H -0.05 0.01 -0.01 -0.55 8.47 7.87 3kjiB1 GLN 111 HA -0.15 0.22 0.83 -0.75 4.36 4.50 3kjiB1 GLN 111 HB2 -0.70 -0.01 -0.06 -0.04 2.15 1.35 3kjiB1 GLN 111 HB3 -0.32 0.03 0.07 -0.04 2.02 1.76 3kjiB1 GLN 111 HG2 -0.08 0.05 -0.01 -0.04 2.40 2.32 3kjiB1 GLN 111 HG3 -0.07 0.04 -0.14 -0.04 2.39 2.17 3kjiB1 GLN 111 HE21 0.10 0.01 0.01 -0.04 6.97 7.05 3kjiB1 GLN 111 HE22 0.04 0.04 -0.00 -0.04 7.69 7.73 3kjiB1 CYS 112 H -0.22 0.16 0.13 -0.55 8.50 8.02 3kjiB1 CYS 112 HA -0.12 0.09 0.54 -0.75 4.58 4.34 3kjiB1 CYS 112 HB2 -0.08 0.10 0.13 -0.04 2.97 3.08 3kjiB1 CYS 112 HB3 -0.12 0.02 0.21 -0.04 2.97 3.05 3kjiB1 TYR 113 H 0.01 0.25 0.19 -0.55 8.29 8.20 3kjiB1 TYR 113 HA 0.00 0.18 0.85 -0.75 4.56 4.83 3kjiB1 TYR 113 HB2 0.00 0.03 0.06 -0.04 3.06 3.11 3kjiB1 TYR 113 HB3 0.01 -0.04 0.19 -0.04 2.98 3.10 3kjiB1 TYR 113 HD2 0.00 -0.07 0.02 -0.04 7.15 7.05 3kjiB1 TYR 113 HE2 0.00 -0.06 0.02 -0.04 6.85 6.77 3kjiB1 CYS 114 H 0.03 0.14 -0.07 -0.55 8.50 8.05 3kjiB1 CYS 114 HA 0.06 0.12 0.41 -0.75 4.58 4.42 3kjiB1 CYS 114 HB2 0.01 0.02 0.01 -0.04 2.97 2.98 3kjiB1 CYS 114 HB3 0.02 0.11 0.04 -0.04 2.97 3.10 3kjiB1 ARG 115 H 0.05 0.05 -0.31 -0.55 8.46 7.70 3kjiB1 ARG 115 HA 0.04 0.24 0.49 -0.75 4.34 4.35 3kjiB1 ARG 115 HB2 0.01 -0.02 0.03 -0.04 1.90 1.88 3kjiB1 ARG 115 HB3 0.03 -0.01 -0.03 -0.04 1.80 1.75 3kjiB1 ARG 115 HG2 -0.01 0.02 -0.15 -0.04 1.67 1.48 3kjiB1 ARG 115 HG3 0.01 0.06 0.01 -0.04 1.67 1.72 3kjiB1 ARG 115 HD2 -0.00 0.05 -0.02 -0.04 3.22 3.21 3kjiB1 ARG 115 HD3 0.00 -0.02 -0.04 -0.04 3.22 3.13 3kjiB1 GLU 116 H 0.11 0.06 -0.15 -0.55 8.60 8.07 3kjiB1 GLU 116 HA 0.09 0.10 0.38 -0.75 4.29 4.11 3kjiB1 GLU 116 HB2 0.13 0.05 0.16 -0.04 2.09 2.38 3kjiB1 GLU 116 HB3 0.06 0.02 0.01 -0.04 1.99 2.04 3kjiB1 GLU 116 HG2 0.13 0.06 0.08 -0.04 2.34 2.57 3kjiB1 GLU 116 HG3 0.07 0.10 0.06 -0.04 2.34 2.53 3kjiB1 ASN 117 H 0.09 0.54 -0.16 -0.55 8.53 8.45 3kjiB1 ASN 117 HA 0.05 -0.03 0.37 -0.75 4.76 4.39 3kjiB1 ASN 117 HB2 0.06 0.08 0.05 -0.04 2.88 3.03 3kjiB1 ASN 117 HB3 0.03 0.00 0.05 -0.04 2.79 2.83 3kjiB1 ASN 117 HD21 0.04 -0.08 -0.05 -0.04 7.03 6.91 3kjiB1 ASN 117 HD22 0.05 0.01 -0.07 -0.04 7.74 7.69 3kjiB1 SER 118 H 0.08 0.28 -0.70 -0.55 8.46 7.58 3kjiB1 SER 118 HA 0.04 0.08 0.64 -0.75 4.49 4.49 3kjiB1 SER 118 HB2 0.05 0.16 0.16 -0.04 3.95 4.28 3kjiB1 SER 118 HB3 0.05 0.09 0.19 -0.04 3.93 4.22 3kjiB1 PHE 119 H 0.19 0.40 -0.10 -0.55 8.34 8.28 3kjiB1 PHE 119 HA -0.03 0.08 0.44 -0.75 4.62 4.35 3kjiB1 PHE 119 HB2 -0.04 0.06 0.10 -0.04 3.15 3.22 3kjiB1 PHE 119 HB3 -0.05 0.11 0.16 -0.04 3.06 3.24 3kjiB1 PHE 119 HD2 -0.10 0.02 -0.10 -0.04 7.28 7.06 3kjiB1 PHE 119 HE2 -0.26 0.03 -0.03 -0.04 7.38 7.08 3kjiB1 PHE 119 HZ -1.38 0.02 -0.06 -0.04 7.32 5.86 3kjiB1 LEU 120 H 0.06 0.49 -0.02 -0.55 8.37 8.35 3kjiB1 LEU 120 HA -0.26 0.03 0.39 -0.75 4.35 3.76 3kjiB1 LEU 120 HB2 0.02 0.02 0.08 -0.04 1.64 1.72 3kjiB1 LEU 120 HB3 0.02 -0.01 -0.05 -0.04 1.64 1.56 3kjiB1 LEU 120 HG 0.03 -0.04 -0.12 -0.04 1.64 1.47 3kjiB1 LEU 120 HD13 -0.04 0.04 0.04 -0.04 0.93 0.93 3kjiB1 LEU 120 HD23 0.06 0.09 -0.12 -0.04 0.89 0.88 3kjiB1 GLY 121 H 0.01 0.45 -0.26 -0.55 8.43 8.08 3kjiB1 GLY 121 HA2 0.01 0.02 0.35 -0.51 4.01 3.88 3kjiB1 GLY 121 HA3 0.01 0.14 0.29 -0.51 4.01 3.94 3kjiB1 SER 122 H -0.03 0.28 -0.71 -0.55 8.46 7.45 3kjiB1 SER 122 HA -0.00 0.02 0.42 -0.75 4.49 4.17 3kjiB1 SER 122 HB2 0.04 0.31 0.20 -0.04 3.95 4.47 3kjiB1 SER 122 HB3 -0.06 0.14 0.23 -0.04 3.93 4.20 3kjiB1 VAL 123 H -0.25 0.70 0.02 -0.55 8.24 8.16 3kjiB1 VAL 123 HA -0.10 -0.05 0.33 -0.75 4.13 3.56 3kjiB1 VAL 123 HB -0.31 0.06 0.15 -0.04 2.12 1.98 3kjiB1 VAL 123 HG13 -0.12 -0.01 -0.17 -0.04 0.97 0.62 3kjiB1 VAL 123 HG23 -0.62 0.04 0.00 -0.04 0.95 0.33 3kjiB1 VAL 124 H -0.08 0.66 -0.11 -0.55 8.24 8.16 3kjiB1 VAL 124 HA 0.01 -0.02 0.33 -0.75 4.13 3.69 3kjiB1 VAL 124 HB 0.02 0.12 0.07 -0.04 2.12 2.30 3kjiB1 VAL 124 HG13 0.14 0.02 -0.18 -0.04 0.97 0.91 3kjiB1 VAL 124 HG23 -0.02 0.01 -0.01 -0.04 0.95 0.90 3kjiB1 SER 125 H -0.00 0.48 -0.35 -0.55 8.46 8.04 3kjiB1 SER 125 HA 0.06 -0.03 0.37 -0.75 4.49 4.14 3kjiB1 SER 125 HB2 0.01 0.15 0.18 -0.04 3.95 4.25 3kjiB1 SER 125 HB3 0.00 0.17 0.19 -0.04 3.93 4.26 3kjiB1 ALA 126 H -0.03 0.51 -0.12 -0.55 8.40 8.22 3kjiB1 ALA 126 HA -0.02 0.00 0.48 -0.75 4.34 4.04 3kjiB1 ALA 126 HB3 -0.05 -0.01 0.08 -0.04 1.41 1.39 3kjiB1 LEU 127 H -0.08 0.45 -0.25 -0.55 8.37 7.95 3kjiB1 LEU 127 HA -0.28 0.01 0.51 -0.75 4.35 3.84 3kjiB1 LEU 127 HB2 -0.17 0.09 0.14 -0.04 1.64 1.66 3kjiB1 LEU 127 HB3 -0.42 0.01 -0.08 -0.04 1.64 1.11 3kjiB1 LEU 127 HG -0.30 -0.01 -0.06 -0.04 1.64 1.22 3kjiB1 LEU 127 HD13 -0.17 -0.03 -0.15 -0.04 0.93 0.53 3kjiB1 LEU 127 HD23 -0.75 -0.01 -0.08 -0.04 0.89 0.02 3kjiB1 PHE 128 H 0.12 0.40 -0.03 -0.55 8.34 8.29 3kjiB1 PHE 128 HA -0.04 0.20 0.59 -0.75 4.62 4.62 3kjiB1 PHE 128 HB2 -0.04 0.00 0.08 -0.04 3.15 3.15 3kjiB1 PHE 128 HB3 -0.03 0.04 -0.05 -0.04 3.06 2.98 3kjiB1 PHE 128 HD2 -0.04 0.14 -0.11 -0.04 7.28 7.23 3kjiB1 PHE 128 HE2 -0.04 -0.07 -0.21 -0.04 7.38 7.01 3kjiB1 PHE 128 HZ -0.03 0.01 -0.12 -0.04 7.32 7.13 3kjiB1 LEU 129 H 0.06 0.31 -0.09 -0.55 8.37 8.11 3kjiB1 LEU 129 HA 0.05 0.26 1.00 -0.75 4.35 4.91 3kjiB1 LEU 129 HB2 0.03 0.15 0.13 -0.04 1.64 1.92 3kjiB1 LEU 129 HB3 0.02 -0.08 0.03 -0.04 1.64 1.57 3kjiB1 LEU 129 HG 0.07 -0.14 -0.09 -0.04 1.64 1.45 3kjiB1 LEU 129 HD13 0.02 -0.03 -0.10 -0.04 0.93 0.78 3kjiB1 LEU 129 HD23 0.03 0.10 0.11 -0.04 0.89 1.08 3kjiB1 ASP 130 H -0.01 0.17 0.05 -0.55 8.40 8.05 3kjiB1 ASP 130 HA -0.00 0.22 1.02 -0.75 4.63 5.12 3kjiB1 ASP 130 HB2 -0.03 0.03 0.20 -0.04 2.71 2.87 3kjiB1 ASP 130 HB3 -0.02 -0.07 0.04 -0.04 2.70 2.61 3kjiB1 LYS 131 H -0.07 0.49 0.20 -0.55 8.42 8.50 3kjiB1 LYS 131 HA -0.02 -0.08 0.50 -0.75 4.32 3.96 3kjiB1 LYS 131 HB2 -0.11 0.29 0.12 -0.04 1.87 2.13 3kjiB1 LYS 131 HB3 0.03 -0.16 0.06 -0.04 1.79 1.67 3kjiB1 LYS 131 HG2 -0.17 0.38 0.06 -0.04 1.46 1.69 3kjiB1 LYS 131 HG3 -0.40 -0.09 -0.03 -0.04 1.46 0.90 3kjiB1 LYS 131 HD2 -0.06 -0.01 -0.04 -0.04 1.69 1.54 3kjiB1 LYS 131 HD3 -0.14 -0.08 -0.00 -0.04 1.68 1.43 3kjiB1 LYS 131 HE2 -0.04 -0.03 -0.03 -0.04 2.99 2.84 3kjiB1 LYS 131 HE3 0.04 -0.03 0.04 -0.04 2.99 3.00 3kjiB1 LYS 132 H 0.02 -0.02 0.20 -0.55 8.42 8.06 3kjiB1 LYS 132 HA 0.02 0.25 0.61 -0.75 4.32 4.44 3kjiB1 LYS 132 HB2 0.03 -0.11 0.10 -0.04 1.87 1.85 3kjiB1 LYS 132 HB3 0.03 0.00 0.06 -0.04 1.79 1.84 3kjiB1 LYS 132 HG2 0.01 0.08 -0.01 -0.04 1.46 1.51 3kjiB1 LYS 132 HG3 0.01 0.03 0.04 -0.04 1.46 1.50 3kjiB1 LYS 132 HD2 0.01 -0.02 0.02 -0.04 1.69 1.66 3kjiB1 LYS 132 HD3 0.01 -0.06 0.03 -0.04 1.68 1.62 3kjiB1 LYS 132 HE2 0.01 -0.06 0.01 -0.04 2.99 2.91 3kjiB1 LYS 132 HE3 0.02 0.03 0.01 -0.04 2.99 3.02 3kjiB1 GLU 133 H 0.07 -0.13 -0.04 -0.55 8.60 7.95 3kjiB1 GLU 133 HA 0.05 -0.01 0.37 -0.75 4.29 3.95 3kjiB1 GLU 133 HB2 0.23 -0.05 -0.03 -0.04 2.09 2.20 3kjiB1 GLU 133 HB3 -0.03 0.14 -0.04 -0.04 1.99 2.01 3kjiB1 GLU 133 HG2 -0.12 -0.03 -0.07 -0.04 2.34 2.08 3kjiB1 GLU 133 HG3 0.01 -0.00 0.02 -0.04 2.34 2.33 3kjiB1 ALA 134 H -0.05 0.05 0.26 -0.55 8.40 8.11 3kjiB1 ALA 134 HA -0.14 0.40 0.56 -0.75 4.34 4.40 3kjiB1 ALA 134 HB3 -0.60 -0.03 0.17 -0.04 1.41 0.91 3kjiB1 VAL 135 H -0.15 0.80 0.53 -0.55 8.24 8.86 3kjiB1 VAL 135 HA -0.08 0.13 1.03 -0.75 4.13 4.46 3kjiB1 VAL 135 HB -0.46 0.00 0.12 -0.04 2.12 1.74 3kjiB1 VAL 135 HG13 -0.50 -0.05 -0.20 -0.04 0.97 0.18 3kjiB1 VAL 135 HG23 -0.20 0.08 -0.23 -0.04 0.95 0.55 3kjiB1 VAL 136 H -0.06 0.70 0.26 -0.55 8.24 8.59 3kjiB1 VAL 136 HA -0.02 0.23 0.90 -0.75 4.13 4.49 3kjiB1 VAL 136 HB -0.04 -0.07 0.12 -0.04 2.12 2.09 3kjiB1 VAL 136 HG13 -0.02 -0.02 -0.19 -0.04 0.97 0.70 3kjiB1 VAL 136 HG23 -0.08 0.02 -0.27 -0.04 0.95 0.58 3kjiB1 MET 137 H 0.08 0.72 0.24 -0.55 8.47 8.96 3kjiB1 MET 137 HA 0.01 0.15 1.18 -0.75 4.52 5.10 3kjiB1 MET 137 HB2 0.07 0.03 -0.03 -0.04 2.15 2.18 3kjiB1 MET 137 HB3 0.28 0.05 0.14 -0.04 2.03 2.46 3kjiB1 MET 137 HG2 0.03 0.05 -0.17 -0.04 2.63 2.50 3kjiB1 MET 137 HG3 -0.03 -0.05 0.01 -0.04 2.56 2.45 3kjiB1 MET 137 HE3 -0.06 -0.01 -0.08 -0.04 2.10 1.91 3kjiB1 ASP 138 H 0.01 0.42 0.40 -0.55 8.40 8.68 3kjiB1 ASP 138 HA 0.03 0.43 1.10 -0.75 4.63 5.44 3kjiB1 ASP 138 HB2 0.03 -0.01 0.03 -0.04 2.71 2.72 3kjiB1 ASP 138 HB3 0.02 0.02 0.00 -0.04 2.70 2.71 3kjiB1 MET 139 H 0.04 0.62 0.44 -0.55 8.47 9.02 3kjiB1 MET 139 HA 0.08 0.06 0.43 -0.75 4.52 4.34 3kjiB1 MET 139 HB2 0.11 -0.17 0.15 -0.04 2.15 2.19 3kjiB1 MET 139 HB3 0.15 0.13 -0.11 -0.04 2.03 2.16 3kjiB1 MET 139 HG2 0.05 0.09 -0.19 -0.04 2.63 2.54 3kjiB1 MET 139 HG3 0.03 0.07 -0.15 -0.04 2.56 2.47 3kjiB1 MET 139 HE3 0.06 0.01 -0.23 -0.04 2.10 1.90 3kjiB1 GLY 140 H 0.05 0.14 0.23 -0.55 8.43 8.30 3kjiB1 GLY 140 HA2 0.02 0.27 0.58 -0.51 4.01 4.36 3kjiB1 GLY 140 HA3 0.01 -0.02 0.45 -0.51 4.01 3.94 3kjiB1 ALA 141 H 0.01 0.13 0.05 -0.55 8.40 8.05 3kjiB1 ALA 141 HA 0.01 0.15 0.26 -0.75 4.34 4.00 3kjiB1 ALA 141 HB3 0.01 0.00 -0.02 -0.04 1.41 1.36 3kjiB1 GLY 142 H -0.01 -0.11 -0.49 -0.55 8.43 7.27 3kjiB1 GLY 142 HA2 -0.02 0.20 0.47 -0.51 4.01 4.15 3kjiB1 GLY 142 HA3 -0.02 -0.05 0.23 -0.51 4.01 3.65 3kjiB1 ILE 143 H -0.01 0.24 -0.27 -0.55 8.25 7.66 3kjiB1 ILE 143 HA 0.00 -0.06 0.23 -0.75 4.18 3.59 3kjiB1 ILE 143 HB -0.03 -0.02 0.03 -0.04 1.89 1.83 3kjiB1 ILE 143 HG12 -0.03 0.20 -0.37 -0.04 1.49 1.25 3kjiB1 ILE 143 HG13 -0.04 0.02 0.16 -0.04 1.21 1.31 3kjiB1 ILE 143 HG23 -0.01 0.03 -0.27 -0.04 0.93 0.63 3kjiB1 ILE 143 HD13 -0.04 0.03 -0.25 -0.04 0.88 0.58 3kjiB1 GLU 144 H -0.07 -0.08 -0.14 -0.55 8.60 7.76 3kjiB1 GLU 144 HA -0.06 0.37 0.49 -0.75 4.29 4.33 3kjiB1 GLU 144 HB2 -0.19 -0.11 0.04 -0.04 2.09 1.79 3kjiB1 GLU 144 HB3 -0.11 0.05 0.04 -0.04 1.99 1.93 3kjiB1 GLU 144 HG2 -0.06 0.06 -0.05 -0.04 2.34 2.24 3kjiB1 GLU 144 HG3 -0.05 0.29 -0.45 -0.04 2.34 2.09 3kjiB1 HIS 145 H -0.04 -0.02 -0.13 -0.55 8.41 7.68 3kjiB1 HIS 145 HA -0.03 0.04 0.33 -0.75 4.63 4.22 3kjiB1 HIS 145 HB2 -0.02 -0.00 -0.03 -0.04 3.26 3.17 3kjiB1 HIS 145 HB3 -0.01 0.04 -0.01 -0.04 3.20 3.18 3kjiB1 HIS 145 HD2 -0.00 -0.02 0.15 -0.04 6.97 7.05 3kjiB1 HIS 145 HE1 -0.02 0.03 0.02 -0.04 7.75 7.73 3kjiB1 LEU 146 H -0.01 0.11 -0.62 -0.55 8.37 7.30 3kjiB1 LEU 146 HA -0.11 0.02 0.53 -0.75 4.35 4.05 3kjiB1 LEU 146 HB2 -0.08 0.21 0.03 -0.04 1.64 1.76 3kjiB1 LEU 146 HB3 -0.14 0.08 -0.06 -0.04 1.64 1.48 3kjiB1 LEU 146 HG -0.07 -0.19 -0.17 -0.04 1.64 1.17 3kjiB1 LEU 146 HD13 -0.14 0.02 -0.11 -0.04 0.93 0.66 3kjiB1 LEU 146 HD23 -0.41 0.02 -0.23 -0.04 0.89 0.23 3kjiB1 THR 147 H -0.09 -0.00 0.05 -0.55 8.28 7.68 3kjiB1 THR 147 HA -0.04 0.32 0.92 -0.75 4.39 4.84 3kjiB1 THR 147 HB -0.03 -0.16 0.24 -0.04 4.32 4.34 3kjiB1 THR 147 HG23 -0.02 0.07 -0.15 -0.04 1.22 1.08 3kjiB1 ARG 148 H -0.03 0.08 0.19 -0.55 8.46 8.15 3kjiB1 ARG 148 HA -0.03 0.37 0.79 -0.75 4.34 4.71 3kjiB1 ARG 148 HB2 -0.02 0.06 0.02 -0.04 1.90 1.93 3kjiB1 ARG 148 HB3 -0.02 0.10 0.11 -0.04 1.80 1.94 3kjiB1 ARG 148 HG2 -0.02 -0.18 0.22 -0.04 1.67 1.65 3kjiB1 ARG 148 HG3 -0.01 0.06 0.08 -0.04 1.67 1.75 3kjiB1 ARG 148 HD2 -0.02 0.08 0.04 -0.04 3.22 3.29 3kjiB1 ARG 148 HD3 -0.02 -0.17 0.13 -0.04 3.22 3.12 3kjiB1 GLY 149 H -0.02 0.06 0.14 -0.55 8.43 8.07 3kjiB1 GLY 149 HA2 -0.01 0.16 0.42 -0.51 4.01 4.06 3kjiB1 GLY 149 HA3 -0.01 0.04 0.34 -0.51 4.01 3.87 3kjiB1 THR 150 H -0.05 -0.08 -0.69 -0.55 8.28 6.90 3kjiB1 THR 150 HA -0.02 0.33 0.91 -0.75 4.39 4.85 3kjiB1 THR 150 HB -0.24 0.07 -0.06 -0.04 4.32 4.05 3kjiB1 THR 150 HG23 0.01 0.01 -0.16 -0.04 1.22 1.04 3kjiB1 ALA 151 H -0.09 0.15 -0.21 -0.55 8.40 7.71 3kjiB1 ALA 151 HA -0.15 -0.03 0.28 -0.75 4.34 3.69 3kjiB1 ALA 151 HB3 -0.07 0.07 -0.01 -0.04 1.41 1.36 3kjiB1 LYS 152 H -0.04 0.07 -0.41 -0.55 8.42 7.50 3kjiB1 LYS 152 HA -0.02 0.20 0.61 -0.75 4.32 4.35 3kjiB1 LYS 152 HB2 -0.01 -0.01 0.09 -0.04 1.87 1.90 3kjiB1 LYS 152 HB3 -0.02 0.00 0.07 -0.04 1.79 1.81 3kjiB1 LYS 152 HG2 -0.01 -0.05 -0.13 -0.04 1.46 1.23 3kjiB1 LYS 152 HG3 0.00 0.10 -0.29 -0.04 1.46 1.23 3kjiB1 LYS 152 HD2 -0.00 -0.01 -0.03 -0.04 1.69 1.61 3kjiB1 LYS 152 HD3 -0.01 -0.04 -0.01 -0.04 1.68 1.58 3kjiB1 LYS 152 HE2 0.01 0.06 -0.02 -0.04 2.99 3.00 3kjiB1 LYS 152 HE3 0.00 -0.08 0.00 -0.04 2.99 2.88 3kjiB1 ALA 153 H -0.01 0.20 -0.41 -0.55 8.40 7.64 3kjiB1 ALA 153 HA 0.05 0.11 0.61 -0.75 4.34 4.35 3kjiB1 ALA 153 HB3 0.10 0.06 0.08 -0.04 1.41 1.61 3kjiB1 VAL 154 H -0.03 0.16 -0.39 -0.55 8.24 7.42 3kjiB1 VAL 154 HA 0.18 0.01 0.50 -0.75 4.13 4.07 3kjiB1 VAL 154 HB -0.08 0.15 0.06 -0.04 2.12 2.21 3kjiB1 VAL 154 HG13 -0.01 -0.05 -0.29 -0.04 0.97 0.58 3kjiB1 VAL 154 HG23 -0.47 0.03 -0.14 -0.04 0.95 0.32 3kjiB1 ASP 155 H 0.09 0.44 0.41 -0.55 8.40 8.79 3kjiB1 ASP 155 HA 0.02 0.10 0.54 -0.75 4.63 4.53 3kjiB1 ASP 155 HB2 0.04 0.03 0.21 -0.04 2.71 2.95 3kjiB1 ASP 155 HB3 0.02 -0.01 0.05 -0.04 2.70 2.72 3kjiB1 MET 156 H 0.03 0.31 0.15 -0.55 8.47 8.42 3kjiB1 MET 156 HA -0.02 0.25 0.52 -0.75 4.52 4.52 3kjiB1 MET 156 HB2 -0.01 0.17 -0.20 -0.04 2.15 2.07 3kjiB1 MET 156 HB3 -0.01 -0.12 -0.10 -0.04 2.03 1.76 3kjiB1 MET 156 HG2 -0.04 -0.02 -0.44 -0.04 2.63 2.10 3kjiB1 MET 156 HG3 -0.04 0.05 -0.16 -0.04 2.56 2.37 3kjiB1 MET 156 HE3 -0.03 0.02 -0.13 -0.04 2.10 1.92 3kjiB1 MET 157 H -0.05 0.76 0.30 -0.55 8.47 8.94 3kjiB1 MET 157 HA -0.03 0.10 0.88 -0.75 4.52 4.71 3kjiB1 MET 157 HB2 -0.06 0.02 -0.01 -0.04 2.15 2.06 3kjiB1 MET 157 HB3 -0.07 0.11 0.17 -0.04 2.03 2.19 3kjiB1 MET 157 HG2 -0.07 0.03 -0.13 -0.04 2.63 2.41 3kjiB1 MET 157 HG3 -0.09 -0.07 -0.37 -0.04 2.56 1.98 3kjiB1 MET 157 HE3 -0.05 0.00 -0.12 -0.04 2.10 1.89 3kjiB1 ILE 158 H -0.03 0.86 0.39 -0.55 8.25 8.93 3kjiB1 ILE 158 HA -0.08 0.29 0.99 -0.75 4.18 4.62 3kjiB1 ILE 158 HB -0.01 -0.05 0.18 -0.04 1.89 1.97 3kjiB1 ILE 158 HG12 -0.03 0.05 -0.18 -0.04 1.49 1.28 3kjiB1 ILE 158 HG13 -0.02 0.05 -0.31 -0.04 1.21 0.89 3kjiB1 ILE 158 HG23 -0.01 -0.04 -0.30 -0.04 0.93 0.55 3kjiB1 ILE 158 HD13 -0.01 -0.01 -0.16 -0.04 0.88 0.66 3kjiB1 ALA 159 H -0.17 0.82 0.33 -0.55 8.40 8.83 3kjiB1 ALA 159 HA -0.02 0.18 0.92 -0.75 4.34 4.67 3kjiB1 ALA 159 HB3 -0.13 -0.01 0.02 -0.04 1.41 1.25 3kjiB1 VAL 160 H 0.03 0.64 0.36 -0.55 8.24 8.72 3kjiB1 VAL 160 HA 0.07 0.25 0.90 -0.75 4.13 4.60 3kjiB1 VAL 160 HB 0.03 -0.15 0.02 -0.04 2.12 1.98 3kjiB1 VAL 160 HG13 0.03 0.00 -0.33 -0.04 0.97 0.64 3kjiB1 VAL 160 HG23 0.03 0.04 -0.13 -0.04 0.95 0.84 3kjiB1 ILE 161 H 0.08 0.55 0.34 -0.55 8.25 8.68 3kjiB1 ILE 161 HA 0.04 0.09 0.94 -0.75 4.18 4.50 3kjiB1 ILE 161 HB 0.01 -0.07 -0.05 -0.04 1.89 1.74 3kjiB1 ILE 161 HG12 0.11 0.05 -0.08 -0.04 1.49 1.53 3kjiB1 ILE 161 HG13 0.01 -0.04 -0.38 -0.04 1.21 0.75 3kjiB1 ILE 161 HG23 0.12 -0.00 -0.27 -0.04 0.93 0.74 3kjiB1 ILE 161 HD13 -0.16 0.01 -0.13 -0.04 0.88 0.56 3kjiB1 GLU 162 H 0.00 0.05 0.18 -0.55 8.60 8.29 3kjiB1 GLU 162 HA 0.01 0.42 0.92 -0.75 4.29 4.88 3kjiB1 GLU 162 HB2 -0.00 -0.14 0.10 -0.04 2.09 2.01 3kjiB1 GLU 162 HB3 -0.00 0.01 0.01 -0.04 1.99 1.96 3kjiB1 GLU 162 HG2 0.02 0.30 0.04 -0.04 2.34 2.66 3kjiB1 GLU 162 HG3 0.01 -0.05 -0.16 -0.04 2.34 2.10 3kjiB1 PRO 163 HA -0.03 0.18 0.52 -0.51 4.44 4.60 3kjiB1 PRO 163 HB2 -0.00 -0.02 0.22 -0.04 2.28 2.43 3kjiB1 PRO 163 HB3 0.00 0.08 0.01 -0.04 2.02 2.07 3kjiB1 PRO 163 HG2 -0.01 -0.01 0.09 -0.04 2.03 2.06 3kjiB1 PRO 163 HG3 0.01 -0.08 0.04 -0.04 2.03 1.96 3kjiB1 PRO 163 HD2 0.01 0.18 0.13 -0.04 3.68 3.96 3kjiB1 PRO 163 HD3 0.01 0.20 0.02 -0.04 3.65 3.85 3kjiB1 ASN 164 H -0.04 0.59 -0.01 -0.55 8.53 8.52 3kjiB1 ASN 164 HA -0.04 0.20 0.71 -0.75 4.76 4.87 3kjiB1 ASN 164 HB2 -0.03 -0.04 0.10 -0.04 2.88 2.87 3kjiB1 ASN 164 HB3 -0.03 0.13 -0.08 -0.04 2.79 2.77 3kjiB1 ASN 164 HD21 -0.02 0.00 -0.03 -0.04 7.03 6.94 3kjiB1 ASN 164 HD22 -0.02 0.06 -0.27 -0.04 7.74 7.47 3kjiB1 LEU 165 H -0.07 0.21 0.13 -0.55 8.37 8.09 3kjiB1 LEU 165 HA -0.20 0.15 0.37 -0.75 4.35 3.92 3kjiB1 LEU 165 HB2 -0.06 -0.05 0.14 -0.04 1.64 1.62 3kjiB1 LEU 165 HB3 -0.10 0.08 0.01 -0.04 1.64 1.60 3kjiB1 LEU 165 HG -0.06 0.06 0.04 -0.04 1.64 1.64 3kjiB1 LEU 165 HD13 -0.28 0.02 -0.00 -0.04 0.93 0.63 3kjiB1 LEU 165 HD23 -0.05 -0.02 0.08 -0.04 0.89 0.86 3kjiB1 ASN 166 H -0.05 0.07 -0.13 -0.55 8.53 7.87 3kjiB1 ASN 166 HA -0.04 0.14 0.42 -0.75 4.76 4.53 3kjiB1 ASN 166 HB2 -0.03 -0.08 0.10 -0.04 2.88 2.83 3kjiB1 ASN 166 HB3 -0.02 0.05 -0.01 -0.04 2.79 2.77 3kjiB1 ASN 166 HD21 -0.02 0.06 0.02 -0.04 7.03 7.06 3kjiB1 ASN 166 HD22 -0.02 -0.03 0.03 -0.04 7.74 7.68 3kjiB1 SER 167 H -0.03 0.08 -0.11 -0.55 8.46 7.84 3kjiB1 SER 167 HA -0.01 0.03 0.45 -0.75 4.49 4.21 3kjiB1 SER 167 HB2 -0.01 -0.01 0.16 -0.04 3.95 4.05 3kjiB1 SER 167 HB3 -0.03 0.31 0.24 -0.04 3.93 4.41 3kjiB1 ILE 168 H -0.07 0.59 -0.09 -0.55 8.25 8.13 3kjiB1 ILE 168 HA -0.09 0.02 0.38 -0.75 4.18 3.74 3kjiB1 ILE 168 HB -0.18 0.08 0.09 -0.04 1.89 1.85 3kjiB1 ILE 168 HG12 -0.11 -0.02 -0.03 -0.04 1.49 1.29 3kjiB1 ILE 168 HG13 -0.10 0.25 0.09 -0.04 1.21 1.41 3kjiB1 ILE 168 HG23 -0.16 0.01 -0.09 -0.04 0.93 0.66 3kjiB1 ILE 168 HD13 -0.20 -0.03 -0.25 -0.04 0.88 0.36 3kjiB1 LYS 169 H -0.06 0.44 -0.26 -0.55 8.42 7.99 3kjiB1 LYS 169 HA -0.02 0.06 0.47 -0.75 4.32 4.08 3kjiB1 LYS 169 HB2 -0.04 0.09 0.18 -0.04 1.87 2.05 3kjiB1 LYS 169 HB3 -0.02 0.09 0.15 -0.04 1.79 1.97 3kjiB1 LYS 169 HG2 -0.00 -0.04 -0.00 -0.04 1.46 1.38 3kjiB1 LYS 169 HG3 -0.01 0.01 0.06 -0.04 1.46 1.48 3kjiB1 LYS 169 HD2 -0.01 -0.03 -0.01 -0.04 1.69 1.60 3kjiB1 LYS 169 HD3 -0.01 0.00 -0.00 -0.04 1.68 1.63 3kjiB1 LYS 169 HE2 -0.03 0.01 0.01 -0.04 2.99 2.93 3kjiB1 LYS 169 HE3 -0.02 -0.03 -0.01 -0.04 2.99 2.89 3kjiB1 THR 170 H -0.01 0.36 -0.11 -0.55 8.28 7.98 3kjiB1 THR 170 HA 0.01 0.03 0.43 -0.75 4.39 4.11 3kjiB1 THR 170 HB 0.02 0.17 0.26 -0.04 4.32 4.73 3kjiB1 THR 170 HG23 0.02 -0.04 -0.03 -0.04 1.22 1.13 3kjiB1 GLY 171 H 0.04 0.54 -0.11 -0.55 8.43 8.36 3kjiB1 GLY 171 HA2 0.16 -0.01 0.35 -0.51 4.01 4.00 3kjiB1 GLY 171 HA3 0.25 0.08 0.26 -0.51 4.01 4.08 3kjiB1 LEU 172 H 0.07 0.55 -0.11 -0.55 8.37 8.34 3kjiB1 LEU 172 HA 0.19 0.04 0.37 -0.75 4.35 4.19 3kjiB1 LEU 172 HB2 0.03 0.08 0.19 -0.04 1.64 1.91 3kjiB1 LEU 172 HB3 0.05 -0.04 0.05 -0.04 1.64 1.66 3kjiB1 LEU 172 HG -0.01 0.18 0.13 -0.04 1.64 1.89 3kjiB1 LEU 172 HD13 0.01 -0.01 0.02 -0.04 0.93 0.92 3kjiB1 LEU 172 HD23 0.11 0.00 0.04 -0.04 0.89 1.00 3kjiB1 ASN 173 H 0.04 0.44 -0.32 -0.55 8.53 8.15 3kjiB1 ASN 173 HA 0.02 0.02 0.47 -0.75 4.76 4.52 3kjiB1 ASN 173 HB2 0.01 0.10 0.15 -0.04 2.88 3.10 3kjiB1 ASN 173 HB3 0.01 0.06 0.06 -0.04 2.79 2.88 3kjiB1 ASN 173 HD21 -0.00 -0.02 -0.00 -0.04 7.03 6.97 3kjiB1 ASN 173 HD22 0.00 0.02 -0.07 -0.04 7.74 7.65 3kjiB1 ILE 174 H 0.04 0.47 -0.19 -0.55 8.25 8.02 3kjiB1 ILE 174 HA -0.00 0.09 0.46 -0.75 4.18 3.98 3kjiB1 ILE 174 HB 0.02 0.18 0.16 -0.04 1.89 2.20 3kjiB1 ILE 174 HG12 0.01 0.14 0.07 -0.04 1.49 1.67 3kjiB1 ILE 174 HG13 0.03 0.21 0.09 -0.04 1.21 1.49 3kjiB1 ILE 174 HG23 -0.03 -0.01 -0.21 -0.04 0.93 0.63 3kjiB1 ILE 174 HD13 0.02 -0.08 -0.15 -0.04 0.88 0.62 3kjiB1 GLU 175 H 0.03 0.47 -0.15 -0.55 8.60 8.40 3kjiB1 GLU 175 HA -0.06 0.04 0.36 -0.75 4.29 3.89 3kjiB1 GLU 175 HB2 -0.03 -0.02 0.04 -0.04 2.09 2.04 3kjiB1 GLU 175 HB3 0.08 0.14 0.17 -0.04 1.99 2.34 3kjiB1 GLU 175 HG2 0.03 -0.01 -0.18 -0.04 2.34 2.15 3kjiB1 GLU 175 HG3 -0.02 0.00 0.06 -0.04 2.34 2.34 3kjiB1 LYS 176 H 0.02 0.31 -0.39 -0.55 8.42 7.80 3kjiB1 LYS 176 HA 0.00 0.03 0.43 -0.75 4.32 4.03 3kjiB1 LYS 176 HB2 0.01 0.08 0.24 -0.04 1.87 2.17 3kjiB1 LYS 176 HB3 0.00 0.01 0.15 -0.04 1.79 1.91 3kjiB1 LYS 176 HG2 0.01 -0.00 0.05 -0.04 1.46 1.48 3kjiB1 LYS 176 HG3 0.01 -0.04 0.02 -0.04 1.46 1.41 3kjiB1 LYS 176 HD2 0.00 -0.02 -0.03 -0.04 1.69 1.60 3kjiB1 LYS 176 HD3 -0.00 -0.00 -0.10 -0.04 1.68 1.53 3kjiB1 LYS 176 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.92 3kjiB1 LYS 176 HE3 0.00 0.01 -0.00 -0.04 2.99 2.96 3kjiB1 LEU 177 H -0.01 0.57 0.05 -0.55 8.37 8.44 3kjiB1 LEU 177 HA -0.02 -0.04 0.32 -0.75 4.35 3.86 3kjiB1 LEU 177 HB2 -0.02 0.07 0.07 -0.04 1.64 1.73 3kjiB1 LEU 177 HB3 -0.02 0.02 0.02 -0.04 1.64 1.61 3kjiB1 LEU 177 HG -0.01 0.16 0.16 -0.04 1.64 1.92 3kjiB1 LEU 177 HD13 -0.01 0.02 0.01 -0.04 0.93 0.91 3kjiB1 LEU 177 HD23 -0.01 -0.03 0.02 -0.04 0.89 0.83 3kjiB1 ALA 178 H -0.03 0.49 -0.50 -0.55 8.40 7.82 3kjiB1 ALA 178 HA -0.04 0.01 0.38 -0.75 4.34 3.93 3kjiB1 ALA 178 HB3 -0.05 0.00 0.02 -0.04 1.41 1.34 3kjiB1 GLY 179 H -0.02 0.61 0.00 -0.55 8.43 8.47 3kjiB1 GLY 179 HA2 -0.02 0.14 0.45 -0.51 4.01 4.07 3kjiB1 GLY 179 HA3 -0.02 0.04 0.37 -0.51 4.01 3.89 3kjiB1 ASP 180 H -0.02 0.70 -0.04 -0.55 8.40 8.50 3kjiB1 ASP 180 HA -0.01 -0.03 0.32 -0.75 4.63 4.16 3kjiB1 ASP 180 HB2 -0.02 0.10 0.03 -0.04 2.71 2.78 3kjiB1 ASP 180 HB3 -0.01 -0.07 -0.02 -0.04 2.70 2.56 3kjiB1 LEU 181 H -0.03 0.37 -0.57 -0.55 8.37 7.60 3kjiB1 LEU 181 HA -0.02 0.08 0.82 -0.75 4.35 4.47 3kjiB1 LEU 181 HB2 -0.04 0.01 0.14 -0.04 1.64 1.70 3kjiB1 LEU 181 HB3 -0.03 -0.10 -0.01 -0.04 1.64 1.46 3kjiB1 LEU 181 HG -0.04 0.46 0.15 -0.04 1.64 2.17 3kjiB1 LEU 181 HD13 -0.06 -0.02 -0.12 -0.04 0.93 0.69 3kjiB1 LEU 181 HD23 -0.05 -0.05 -0.09 -0.04 0.89 0.66 3kjiB1 GLY 182 H -0.02 0.75 -0.27 -0.55 8.43 8.33 3kjiB1 GLY 182 HA2 -0.02 0.01 0.26 -0.51 4.01 3.75 3kjiB1 GLY 182 HA3 -0.02 0.00 0.50 -0.51 4.01 3.97 3kjiB1 ILE 183 H -0.04 0.49 0.06 -0.55 8.25 8.22 3kjiB1 ILE 183 HA -0.04 0.30 0.75 -0.75 4.18 4.44 3kjiB1 ILE 183 HB -0.05 -0.05 -0.09 -0.04 1.89 1.67 3kjiB1 ILE 183 HG12 -0.08 0.17 0.02 -0.04 1.49 1.56 3kjiB1 ILE 183 HG13 -0.07 0.02 -0.12 -0.04 1.21 1.00 3kjiB1 ILE 183 HG23 -0.05 -0.01 -0.28 -0.04 0.93 0.54 3kjiB1 ILE 183 HD13 -0.09 -0.06 -0.06 -0.04 0.88 0.63 3kjiB1 LYS 184 H -0.02 0.30 0.12 -0.55 8.42 8.26 3kjiB1 LYS 184 HA -0.02 -0.02 0.32 -0.75 4.32 3.84 3kjiB1 LYS 184 HB2 -0.01 0.07 0.22 -0.04 1.87 2.11 3kjiB1 LYS 184 HB3 -0.01 -0.04 0.05 -0.04 1.79 1.75 3kjiB1 LYS 184 HG2 -0.01 -0.08 0.06 -0.04 1.46 1.39 3kjiB1 LYS 184 HG3 -0.01 0.02 0.07 -0.04 1.46 1.50 3kjiB1 LYS 184 HD2 -0.01 -0.05 0.11 -0.04 1.69 1.70 3kjiB1 LYS 184 HD3 -0.01 0.17 0.16 -0.04 1.68 1.96 3kjiB1 LYS 184 HE2 -0.00 0.03 0.10 -0.04 2.99 3.08 3kjiB1 LYS 184 HE3 -0.00 -0.11 0.07 -0.04 2.99 2.91 3kjiB1 LYS 185 H -0.02 0.25 0.02 -0.55 8.42 8.11 3kjiB1 LYS 185 HA -0.03 0.17 1.03 -0.75 4.32 4.73 3kjiB1 LYS 185 HB2 -0.02 0.12 0.21 -0.04 1.87 2.13 3kjiB1 LYS 185 HB3 -0.03 -0.04 -0.02 -0.04 1.79 1.66 3kjiB1 LYS 185 HG2 -0.02 -0.03 -0.07 -0.04 1.46 1.30 3kjiB1 LYS 185 HG3 -0.01 0.02 0.05 -0.04 1.46 1.47 3kjiB1 LYS 185 HD2 -0.02 0.03 -0.01 -0.04 1.69 1.65 3kjiB1 LYS 185 HD3 -0.02 -0.07 -0.01 -0.04 1.68 1.54 3kjiB1 LYS 185 HE2 -0.01 0.25 0.10 -0.04 2.99 3.28 3kjiB1 LYS 185 HE3 -0.01 -0.13 0.03 -0.04 2.99 2.85 3kjiB1 VAL 186 H -0.06 0.26 0.19 -0.55 8.24 8.09 3kjiB1 VAL 186 HA -0.11 0.26 1.03 -0.75 4.13 4.56 3kjiB1 VAL 186 HB -0.11 -0.03 0.16 -0.04 2.12 2.10 3kjiB1 VAL 186 HG13 -0.27 -0.04 -0.13 -0.04 0.97 0.49 3kjiB1 VAL 186 HG23 -0.07 0.03 -0.18 -0.04 0.95 0.69 3kjiB1 ARG 187 H -0.14 0.55 0.35 -0.55 8.46 8.67 3kjiB1 ARG 187 HA -0.12 0.33 1.09 -0.75 4.34 4.88 3kjiB1 ARG 187 HB2 -0.05 -0.07 -0.01 -0.04 1.90 1.73 3kjiB1 ARG 187 HB3 -0.01 -0.04 0.07 -0.04 1.80 1.77 3kjiB1 ARG 187 HG2 -0.05 -0.10 -0.41 -0.04 1.67 1.07 3kjiB1 ARG 187 HG3 -0.02 0.00 -0.13 -0.04 1.67 1.47 3kjiB1 ARG 187 HD2 0.01 -0.03 -0.17 -0.04 3.22 3.00 3kjiB1 ARG 187 HD3 -0.01 0.11 0.18 -0.04 3.22 3.46 3kjiB1 TYR 188 H 0.11 0.65 0.47 -0.55 8.29 8.97 3kjiB1 TYR 188 HA 0.01 0.31 1.10 -0.75 4.56 5.22 3kjiB1 TYR 188 HB2 0.01 -0.01 0.02 -0.04 3.06 3.04 3kjiB1 TYR 188 HB3 0.01 -0.08 -0.04 -0.04 2.98 2.83 3kjiB1 TYR 188 HD2 0.01 0.05 -0.10 -0.04 7.15 7.07 3kjiB1 TYR 188 HE2 0.01 -0.07 -0.12 -0.04 6.85 6.62 3kjiB1 VAL 189 H 0.15 0.54 0.26 -0.55 8.24 8.64 3kjiB1 VAL 189 HA 0.07 0.21 0.80 -0.75 4.13 4.46 3kjiB1 VAL 189 HB 0.05 -0.06 0.02 -0.04 2.12 2.09 3kjiB1 VAL 189 HG13 0.04 -0.02 -0.30 -0.04 0.97 0.65 3kjiB1 VAL 189 HG23 0.02 0.01 -0.28 -0.04 0.95 0.66 3kjiB1 ILE 190 H 0.06 0.50 0.22 -0.55 8.25 8.48 3kjiB1 ILE 190 HA 0.04 0.21 0.81 -0.75 4.18 4.50 3kjiB1 ILE 190 HB 0.04 -0.09 0.13 -0.04 1.89 1.92 3kjiB1 ILE 190 HG12 0.05 0.06 -0.04 -0.04 1.49 1.52 3kjiB1 ILE 190 HG13 0.01 -0.01 -0.09 -0.04 1.21 1.09 3kjiB1 ILE 190 HG23 0.01 0.00 -0.18 -0.04 0.93 0.72 3kjiB1 ILE 190 HD13 -0.02 0.01 -0.23 -0.04 0.88 0.60 3kjiB1 ASN 191 H 0.03 0.69 0.37 -0.55 8.53 9.07 3kjiB1 ASN 191 HA 0.02 0.19 0.98 -0.75 4.76 5.20 3kjiB1 ASN 191 HB2 0.02 -0.02 -0.10 -0.04 2.88 2.74 3kjiB1 ASN 191 HB3 0.01 0.09 -0.01 -0.04 2.79 2.84 3kjiB1 ASN 191 HD21 -0.17 -0.14 0.01 -0.04 7.03 6.70 3kjiB1 ASN 191 HD22 -0.04 0.42 0.16 -0.04 7.74 8.25 3kjiB1 LYS 192 H -0.00 0.23 0.05 -0.55 8.42 8.14 3kjiB1 LYS 192 HA 0.14 -0.04 0.14 -0.75 4.32 3.81 3kjiB1 LYS 192 HB2 0.06 0.17 0.09 -0.04 1.87 2.14 3kjiB1 LYS 192 HB3 0.21 -0.07 0.16 -0.04 1.79 2.05 3kjiB1 LYS 192 HG2 0.02 -0.05 -0.04 -0.04 1.46 1.35 3kjiB1 LYS 192 HG3 0.01 0.09 -0.30 -0.04 1.46 1.22 3kjiB1 LYS 192 HD2 0.05 0.00 -0.06 -0.04 1.69 1.65 3kjiB1 LYS 192 HD3 0.18 -0.06 -0.03 -0.04 1.68 1.73 3kjiB1 LYS 192 HE2 -0.02 -0.08 -0.09 -0.04 2.99 2.76 3kjiB1 LYS 192 HE3 -0.00 0.14 -0.25 -0.04 2.99 2.84 3kjiB1 VAL 193 H 0.07 0.36 -0.06 -0.55 8.24 8.06 3kjiB1 VAL 193 HA 0.04 0.06 0.50 -0.75 4.13 3.98 3kjiB1 VAL 193 HB 0.06 -0.05 -0.01 -0.04 2.12 2.08 3kjiB1 VAL 193 HG13 0.04 -0.01 -0.19 -0.04 0.97 0.76 3kjiB1 VAL 193 HG23 0.04 0.04 -0.18 -0.04 0.95 0.81 3kjiB1 ARG 194 H 0.02 0.10 0.27 -0.55 8.46 8.30 3kjiB1 ARG 194 HA 0.08 0.20 0.94 -0.75 4.34 4.80 3kjiB1 ARG 194 HB2 -0.04 -0.03 0.14 -0.04 1.90 1.92 3kjiB1 ARG 194 HB3 -0.05 0.01 0.05 -0.04 1.80 1.77 3kjiB1 ARG 194 HG2 -0.26 -0.02 -0.01 -0.04 1.67 1.34 3kjiB1 ARG 194 HG3 -0.10 0.15 -0.10 -0.04 1.67 1.57 3kjiB1 ARG 194 HD2 -0.14 -0.02 0.04 -0.04 3.22 3.07 3kjiB1 ARG 194 HD3 -0.25 -0.01 0.01 -0.04 3.22 2.93 3kjiB1 ASN 195 H 0.01 0.10 0.19 -0.55 8.53 8.29 3kjiB1 ASN 195 HA 0.02 0.27 0.65 -0.75 4.76 4.94 3kjiB1 ASN 195 HB2 0.01 -0.08 0.18 -0.04 2.88 2.94 3kjiB1 ASN 195 HB3 0.00 0.21 -0.06 -0.04 2.79 2.91 3kjiB1 ASN 195 HD21 -0.01 0.05 -0.00 -0.04 7.03 7.03 3kjiB1 ASN 195 HD22 -0.01 0.11 -0.09 -0.04 7.74 7.71 3kjiB1 ILE 196 H 0.02 0.25 0.17 -0.55 8.25 8.13 3kjiB1 ILE 196 HA 0.02 0.13 0.42 -0.75 4.18 3.99 3kjiB1 ILE 196 HB 0.01 0.01 0.12 -0.04 1.89 1.99 3kjiB1 ILE 196 HG12 0.02 0.06 0.02 -0.04 1.49 1.54 3kjiB1 ILE 196 HG13 0.02 -0.07 0.10 -0.04 1.21 1.22 3kjiB1 ILE 196 HG23 0.01 0.03 -0.05 -0.04 0.93 0.88 3kjiB1 ILE 196 HD13 0.02 0.03 0.03 -0.04 0.88 0.91 3kjiB1 LYS 197 H 0.01 0.11 -0.06 -0.55 8.42 7.93 3kjiB1 LYS 197 HA 0.01 0.12 0.40 -0.75 4.32 4.10 3kjiB1 LYS 197 HB2 0.00 0.03 0.12 -0.04 1.87 1.99 3kjiB1 LYS 197 HB3 0.00 -0.04 0.05 -0.04 1.79 1.77 3kjiB1 LYS 197 HG2 0.01 0.01 -0.07 -0.04 1.46 1.36 3kjiB1 LYS 197 HG3 0.01 0.04 0.05 -0.04 1.46 1.52 3kjiB1 LYS 197 HD2 0.00 0.01 0.02 -0.04 1.69 1.68 3kjiB1 LYS 197 HD3 -0.00 -0.02 -0.01 -0.04 1.68 1.62 3kjiB1 LYS 197 HE2 0.00 -0.00 -0.01 -0.04 2.99 2.94 3kjiB1 LYS 197 HE3 0.00 0.03 0.00 -0.04 2.99 2.98 3kjiB1 GLU 198 H 0.01 0.07 -0.31 -0.55 8.60 7.83 3kjiB1 GLU 198 HA 0.01 0.10 0.44 -0.75 4.29 4.08 3kjiB1 GLU 198 HB2 0.01 0.07 0.20 -0.04 2.09 2.33 3kjiB1 GLU 198 HB3 0.01 0.03 0.07 -0.04 1.99 2.05 3kjiB1 GLU 198 HG2 -0.01 0.32 0.17 -0.04 2.34 2.78 3kjiB1 GLU 198 HG3 -0.01 -0.07 0.08 -0.04 2.34 2.31 3kjiB1 GLU 199 H 0.02 0.25 -0.31 -0.55 8.60 8.00 3kjiB1 GLU 199 HA 0.02 0.02 0.40 -0.75 4.29 3.98 3kjiB1 GLU 199 HB2 0.02 0.16 0.12 -0.04 2.09 2.34 3kjiB1 GLU 199 HB3 0.02 0.00 0.06 -0.04 1.99 2.03 3kjiB1 GLU 199 HG2 0.03 -0.05 -0.03 -0.04 2.34 2.25 3kjiB1 GLU 199 HG3 0.02 0.07 0.10 -0.04 2.34 2.49 3kjiB1 LYS 200 H 0.01 0.38 -0.22 -0.55 8.42 8.05 3kjiB1 LYS 200 HA 0.01 0.08 0.53 -0.75 4.32 4.18 3kjiB1 LYS 200 HB2 0.01 0.10 0.16 -0.04 1.87 2.10 3kjiB1 LYS 200 HB3 0.00 -0.00 0.03 -0.04 1.79 1.77 3kjiB1 LYS 200 HG2 0.01 0.00 -0.01 -0.04 1.46 1.41 3kjiB1 LYS 200 HG3 0.01 0.11 0.02 -0.04 1.46 1.55 3kjiB1 LYS 200 HD2 0.01 -0.04 0.01 -0.04 1.69 1.62 3kjiB1 LYS 200 HD3 0.00 0.03 -0.01 -0.04 1.68 1.66 3kjiB1 LYS 200 HE2 0.01 0.03 -0.05 -0.04 2.99 2.93 3kjiB1 LYS 200 HE3 0.01 -0.09 -0.10 -0.04 2.99 2.76 3kjiB1 LEU 201 H 0.03 0.45 -0.01 -0.55 8.37 8.28 3kjiB1 LEU 201 HA 0.09 0.03 0.34 -0.75 4.35 4.05 3kjiB1 LEU 201 HB2 0.04 -0.02 0.10 -0.04 1.64 1.72 3kjiB1 LEU 201 HB3 0.03 0.14 0.09 -0.04 1.64 1.86 3kjiB1 LEU 201 HG 0.05 0.01 -0.21 -0.04 1.64 1.45 3kjiB1 LEU 201 HD13 0.16 -0.00 0.01 -0.04 0.93 1.05 3kjiB1 LEU 201 HD23 -0.02 -0.00 -0.10 -0.04 0.89 0.73 3kjiB1 ILE 202 H 0.03 0.32 -0.48 -0.55 8.25 7.56 3kjiB1 ILE 202 HA 0.02 0.03 0.38 -0.75 4.18 3.85 3kjiB1 ILE 202 HB 0.01 0.12 0.11 -0.04 1.89 2.09 3kjiB1 ILE 202 HG12 0.01 0.30 0.05 -0.04 1.49 1.80 3kjiB1 ILE 202 HG13 0.01 -0.06 -0.07 -0.04 1.21 1.04 3kjiB1 ILE 202 HG23 -0.02 0.00 -0.23 -0.04 0.93 0.64 3kjiB1 ILE 202 HD13 -0.03 -0.04 -0.16 -0.04 0.88 0.62 3kjiB1 LYS 203 H 0.01 0.43 -0.02 -0.55 8.42 8.28 3kjiB1 LYS 203 HA -0.00 0.10 0.37 -0.75 4.32 4.04 3kjiB1 LYS 203 HB2 -0.00 0.04 0.14 -0.04 1.87 2.01 3kjiB1 LYS 203 HB3 -0.01 -0.04 0.10 -0.04 1.79 1.80 3kjiB1 LYS 203 HG2 0.01 -0.04 0.06 -0.04 1.46 1.45 3kjiB1 LYS 203 HG3 0.01 0.28 0.19 -0.04 1.46 1.90 3kjiB1 LYS 203 HD2 0.01 -0.04 0.00 -0.04 1.69 1.62 3kjiB1 LYS 203 HD3 0.01 -0.02 0.02 -0.04 1.68 1.65 3kjiB1 LYS 203 HE2 0.01 0.00 -0.00 -0.04 2.99 2.96 3kjiB1 LYS 203 HE3 0.01 -0.02 -0.03 -0.04 2.99 2.92 3kjiB1 LYS 204 H -0.01 0.29 -0.61 -0.55 8.42 7.53 3kjiB1 LYS 204 HA -0.09 0.10 0.60 -0.75 4.32 4.17 3kjiB1 LYS 204 HB2 -0.08 -0.00 0.01 -0.04 1.87 1.76 3kjiB1 LYS 204 HB3 -0.18 0.05 0.01 -0.04 1.79 1.63 3kjiB1 LYS 204 HG2 -0.18 0.02 0.11 -0.04 1.46 1.36 3kjiB1 LYS 204 HG3 -0.12 -0.06 -0.01 -0.04 1.46 1.23 3kjiB1 LYS 204 HD2 -0.95 0.06 -0.25 -0.04 1.69 0.51 3kjiB1 LYS 204 HD3 -0.29 -0.04 -0.04 -0.04 1.68 1.27 3kjiB1 LYS 204 HE2 -0.09 -0.04 -0.04 -0.04 2.99 2.78 3kjiB1 LYS 204 HE3 -0.12 0.03 -0.05 -0.04 2.99 2.81 3kjiB1 HIS 205 H 0.04 0.40 -0.13 -0.55 8.41 8.17 3kjiB1 HIS 205 HA -0.03 0.16 0.89 -0.75 4.63 4.89 3kjiB1 HIS 205 HB2 -0.07 0.05 0.08 -0.04 3.26 3.28 3kjiB1 HIS 205 HB3 -0.06 -0.07 0.13 -0.04 3.20 3.15 3kjiB1 HIS 205 HD2 -0.03 0.47 0.10 -0.04 6.97 7.46 3kjiB1 HIS 205 HE1 -0.02 -0.04 -0.03 -0.04 7.75 7.63 3kjiB1 LEU 206 H -0.01 0.34 -0.18 -0.55 8.37 7.97 3kjiB1 LEU 206 HA -0.03 0.15 0.68 -0.75 4.35 4.41 3kjiB1 LEU 206 HB2 -0.08 0.01 -0.11 -0.04 1.64 1.42 3kjiB1 LEU 206 HB3 -0.09 0.03 -0.12 -0.04 1.64 1.41 3kjiB1 LEU 206 HG -0.19 -0.04 -0.45 -0.04 1.64 0.92 3kjiB1 LEU 206 HD13 -0.60 -0.04 -0.14 -0.04 0.93 0.12 3kjiB1 LEU 206 HD23 -0.35 0.03 0.06 -0.04 0.89 0.59 3kjiB1 PRO 207 HA 0.01 0.10 0.59 -0.51 4.44 4.64 3kjiB1 PRO 207 HB2 0.03 -0.06 0.04 -0.04 2.28 2.24 3kjiB1 PRO 207 HB3 0.02 0.08 0.09 -0.04 2.02 2.17 3kjiB1 PRO 207 HG2 0.07 -0.06 0.13 -0.04 2.03 2.13 3kjiB1 PRO 207 HG3 0.05 0.11 0.07 -0.04 2.03 2.22 3kjiB1 PRO 207 HD2 0.05 0.12 0.20 -0.04 3.68 4.00 3kjiB1 PRO 207 HD3 0.03 0.17 0.09 -0.04 3.65 3.90 3kjiB1 GLU 208 H 0.01 0.19 0.21 -0.55 8.60 8.47 3kjiB1 GLU 208 HA 0.02 0.07 0.36 -0.75 4.29 3.99 3kjiB1 GLU 208 HB2 0.01 0.03 0.17 -0.04 2.09 2.26 3kjiB1 GLU 208 HB3 0.01 -0.02 0.11 -0.04 1.99 2.05 3kjiB1 GLU 208 HG2 0.01 -0.02 0.00 -0.04 2.34 2.30 3kjiB1 GLU 208 HG3 0.02 0.06 -0.17 -0.04 2.34 2.22 3kjiB1 ASP 209 H 0.02 0.03 -0.31 -0.55 8.40 7.60 3kjiB1 ASP 209 HA 0.02 0.20 0.57 -0.75 4.63 4.67 3kjiB1 ASP 209 HB2 0.01 0.07 0.11 -0.04 2.71 2.86 3kjiB1 ASP 209 HB3 0.01 -0.05 0.05 -0.04 2.70 2.67 3kjiB1 LYS 210 H 0.06 0.52 -0.29 -0.55 8.42 8.16 3kjiB1 LYS 210 HA 0.06 0.22 0.78 -0.75 4.32 4.62 3kjiB1 LYS 210 HB2 0.11 0.02 0.13 -0.04 1.87 2.09 3kjiB1 LYS 210 HB3 0.29 -0.09 0.02 -0.04 1.79 1.98 3kjiB1 LYS 210 HG2 0.15 -0.05 0.07 -0.04 1.46 1.59 3kjiB1 LYS 210 HG3 0.07 0.19 0.19 -0.04 1.46 1.87 3kjiB1 LYS 210 HD2 0.04 0.07 -0.17 -0.04 1.69 1.59 3kjiB1 LYS 210 HD3 0.05 -0.11 -0.04 -0.04 1.68 1.55 3kjiB1 LYS 210 HE2 0.05 -0.03 0.04 -0.04 2.99 3.00 3kjiB1 LYS 210 HE3 0.02 0.09 0.07 -0.04 2.99 3.13 3kjiB1 ILE 211 H 0.07 0.26 -0.25 -0.55 8.25 7.78 3kjiB1 ILE 211 HA 0.15 -0.00 0.85 -0.75 4.18 4.42 3kjiB1 ILE 211 HB 0.05 0.13 0.08 -0.04 1.89 2.11 3kjiB1 ILE 211 HG12 0.08 -0.06 -0.18 -0.04 1.49 1.29 3kjiB1 ILE 211 HG13 0.07 0.10 -0.23 -0.04 1.21 1.10 3kjiB1 ILE 211 HG23 0.06 -0.03 -0.21 -0.04 0.93 0.70 3kjiB1 ILE 211 HD13 0.01 -0.01 -0.22 -0.04 0.88 0.61 3kjiB1 LEU 212 H 0.07 0.60 0.33 -0.55 8.37 8.82 3kjiB1 LEU 212 HA 0.02 0.12 0.47 -0.75 4.35 4.20 3kjiB1 LEU 212 HB2 0.03 0.14 0.12 -0.04 1.64 1.88 3kjiB1 LEU 212 HB3 0.02 -0.09 -0.07 -0.04 1.64 1.46 3kjiB1 LEU 212 HG -0.01 0.07 -0.02 -0.04 1.64 1.64 3kjiB1 LEU 212 HD13 -0.01 0.02 -0.13 -0.04 0.93 0.76 3kjiB1 LEU 212 HD23 -0.01 -0.03 -0.14 -0.04 0.89 0.67 3kjiB1 GLY 213 H 0.05 0.23 0.10 -0.55 8.43 8.27 3kjiB1 GLY 213 HA2 0.04 0.08 0.24 -0.51 4.01 3.86 3kjiB1 GLY 213 HA3 0.04 0.11 0.45 -0.51 4.01 4.10 3kjiB1 ILE 214 H 0.06 0.26 0.16 -0.55 8.25 8.17 3kjiB1 ILE 214 HA 0.05 0.22 1.03 -0.75 4.18 4.73 3kjiB1 ILE 214 HB 0.05 0.00 0.03 -0.04 1.89 1.93 3kjiB1 ILE 214 HG12 0.04 0.02 0.01 -0.04 1.49 1.52 3kjiB1 ILE 214 HG13 0.04 0.01 -0.38 -0.04 1.21 0.84 3kjiB1 ILE 214 HG23 0.06 -0.02 -0.29 -0.04 0.93 0.64 3kjiB1 ILE 214 HD13 0.03 -0.01 -0.08 -0.04 0.88 0.79 3kjiB1 ILE 215 H 0.06 0.80 0.28 -0.55 8.25 8.84 3kjiB1 ILE 215 HA 0.11 0.17 0.90 -0.75 4.18 4.61 3kjiB1 ILE 215 HB 0.05 -0.09 0.14 -0.04 1.89 1.95 3kjiB1 ILE 215 HG12 0.14 0.06 -0.22 -0.04 1.49 1.42 3kjiB1 ILE 215 HG13 0.08 -0.02 -0.45 -0.04 1.21 0.77 3kjiB1 ILE 215 HG23 0.13 0.02 -0.05 -0.04 0.93 1.00 3kjiB1 ILE 215 HD13 0.14 -0.00 -0.16 -0.04 0.88 0.82 3kjiB1 PRO 216 HA 0.09 -0.04 0.68 -0.51 4.44 4.66 3kjiB1 PRO 216 HB2 0.10 0.16 0.06 -0.04 2.28 2.55 3kjiB1 PRO 216 HB3 0.08 0.01 0.05 -0.04 2.02 2.12 3kjiB1 PRO 216 HG2 0.11 -0.03 0.02 -0.04 2.03 2.09 3kjiB1 PRO 216 HG3 0.09 0.06 0.03 -0.04 2.03 2.17 3kjiB1 PRO 216 HD2 0.13 0.05 0.23 -0.04 3.68 4.06 3kjiB1 PRO 216 HD3 0.09 0.21 -0.01 -0.04 3.65 3.90 3kjiB1 TYR 217 H 0.19 0.74 0.08 -0.55 8.29 8.74 3kjiB1 TYR 217 HA -0.00 -0.02 0.47 -0.75 4.56 4.26 3kjiB1 TYR 217 HB2 0.01 0.07 -0.29 -0.04 3.06 2.81 3kjiB1 TYR 217 HB3 0.02 0.06 -0.02 -0.04 2.98 3.01 3kjiB1 TYR 217 HD2 0.01 0.02 -0.09 -0.04 7.15 7.04 3kjiB1 TYR 217 HE2 0.01 0.01 -0.06 -0.04 6.85 6.77 3kjiB1 ASN 218 H -0.48 0.20 0.15 -0.55 8.53 7.85 3kjiB1 ASN 218 HA -0.13 0.19 0.78 -0.75 4.76 4.85 3kjiB1 ASN 218 HB2 0.12 0.18 -0.17 -0.04 2.88 2.97 3kjiB1 ASN 218 HB3 0.26 -0.10 0.15 -0.04 2.79 3.07 3kjiB1 ASN 218 HD21 -0.04 0.07 0.08 -0.04 7.03 7.11 3kjiB1 ASN 218 HD22 0.03 0.03 0.04 -0.04 7.74 7.80 3kjiB1 GLU 219 H -0.13 0.28 0.11 -0.55 8.60 8.31 3kjiB1 GLU 219 HA -0.15 0.08 0.36 -0.75 4.29 3.82 3kjiB1 GLU 219 HB2 0.03 0.04 0.14 -0.04 2.09 2.26 3kjiB1 GLU 219 HB3 -0.02 0.05 -0.00 -0.04 1.99 1.98 3kjiB1 GLU 219 HG2 0.04 0.07 0.03 -0.04 2.34 2.43 3kjiB1 GLU 219 HG3 0.01 -0.04 0.10 -0.04 2.34 2.37 3kjiB1 LEU 220 H -0.12 0.02 -0.55 -0.55 8.37 7.18 3kjiB1 LEU 220 HA -0.13 0.08 0.37 -0.75 4.35 3.92 3kjiB1 LEU 220 HB2 -0.18 0.00 0.09 -0.04 1.64 1.50 3kjiB1 LEU 220 HB3 -0.45 -0.03 0.07 -0.04 1.64 1.20 3kjiB1 LEU 220 HG -0.30 0.04 -0.11 -0.04 1.64 1.23 3kjiB1 LEU 220 HD13 -0.12 0.01 0.01 -0.04 0.93 0.79 3kjiB1 LEU 220 HD23 -0.25 0.01 -0.00 -0.04 0.89 0.60 3kjiB1 PHE 221 H -0.15 0.23 -0.05 -0.55 8.34 7.82 3kjiB1 PHE 221 HA -0.22 0.07 0.31 -0.75 4.62 4.02 3kjiB1 PHE 221 HB2 -0.20 0.06 0.06 -0.04 3.15 3.03 3kjiB1 PHE 221 HB3 -0.17 -0.01 -0.02 -0.04 3.06 2.82 3kjiB1 PHE 221 HD2 -0.34 0.08 0.08 -0.04 7.28 7.05 3kjiB1 PHE 221 HE2 -0.92 0.03 -0.05 -0.04 7.38 6.40 3kjiB1 PHE 221 HZ -0.39 -0.02 -0.08 -0.04 7.32 6.79 3kjiB1 ILE 222 H 0.00 0.19 -0.51 -0.55 8.25 7.38 3kjiB1 ILE 222 HA 0.02 0.05 0.49 -0.75 4.18 3.99 3kjiB1 ILE 222 HB 0.00 0.16 0.16 -0.04 1.89 2.17 3kjiB1 ILE 222 HG12 0.04 -0.00 -0.02 -0.04 1.49 1.46 3kjiB1 ILE 222 HG13 -0.01 -0.04 -0.01 -0.04 1.21 1.11 3kjiB1 ILE 222 HG23 0.03 -0.00 -0.10 -0.04 0.93 0.82 3kjiB1 ILE 222 HD13 0.12 -0.00 -0.01 -0.04 0.88 0.94 3kjiB1 GLU 223 H -0.04 0.41 0.09 -0.55 8.60 8.51 3kjiB1 GLU 223 HA -0.02 0.06 0.49 -0.75 4.29 4.07 3kjiB1 GLU 223 HB2 -0.03 0.02 -0.03 -0.04 2.09 2.01 3kjiB1 GLU 223 HB3 -0.02 -0.02 0.08 -0.04 1.99 1.98 3kjiB1 GLU 223 HG2 -0.05 0.22 0.21 -0.04 2.34 2.68 3kjiB1 GLU 223 HG3 -0.07 0.00 0.10 -0.04 2.34 2.33 3kjiB1 LEU 224 H -0.09 0.56 -0.03 -0.55 8.37 8.27 3kjiB1 LEU 224 HA -0.06 0.00 0.28 -0.75 4.35 3.83 3kjiB1 LEU 224 HB2 -0.15 -0.04 -0.05 -0.04 1.64 1.36 3kjiB1 LEU 224 HB3 -0.10 0.16 -0.36 -0.04 1.64 1.29 3kjiB1 LEU 224 HG -0.10 0.01 -0.07 -0.04 1.64 1.43 3kjiB1 LEU 224 HD13 -0.12 0.04 -0.01 -0.04 0.93 0.79 3kjiB1 LEU 224 HD23 -0.24 0.01 -0.05 -0.04 0.89 0.56 3kjiB1 SER 225 H -0.04 0.29 -0.40 -0.55 8.46 7.77 3kjiB1 SER 225 HA -0.01 0.08 0.31 -0.75 4.49 4.12 3kjiB1 SER 225 HB2 0.01 0.02 0.16 -0.04 3.95 4.10 3kjiB1 SER 225 HB3 0.01 0.11 0.25 -0.04 3.93 4.26 3kjiB1 LEU 226 H -0.00 0.55 -0.04 -0.55 8.37 8.33 3kjiB1 LEU 226 HA 0.00 -0.02 0.38 -0.75 4.35 3.97 3kjiB1 LEU 226 HB2 0.01 -0.03 0.14 -0.04 1.64 1.71 3kjiB1 LEU 226 HB3 -0.00 0.08 0.12 -0.04 1.64 1.80 3kjiB1 LEU 226 HG 0.00 -0.05 0.02 -0.04 1.64 1.57 3kjiB1 LEU 226 HD13 -0.00 0.00 -0.21 -0.04 0.93 0.68 3kjiB1 LEU 226 HD23 0.01 -0.01 0.11 -0.04 0.89 0.95 3kjiB1 LYS 227 H -0.01 0.39 -0.51 -0.55 8.42 7.73 3kjiB1 LYS 227 HA -0.01 0.16 0.92 -0.75 4.32 4.64 3kjiB1 LYS 227 HB2 -0.01 -0.06 0.18 -0.04 1.87 1.94 3kjiB1 LYS 227 HB3 -0.01 -0.04 0.02 -0.04 1.79 1.71 3kjiB1 LYS 227 HG2 -0.02 0.32 0.13 -0.04 1.46 1.85 3kjiB1 LYS 227 HG3 -0.02 -0.15 -0.01 -0.04 1.46 1.24 3kjiB1 LYS 227 HD2 -0.02 0.04 -0.08 -0.04 1.69 1.59 3kjiB1 LYS 227 HD3 -0.03 -0.11 -0.18 -0.04 1.68 1.31 3kjiB1 LYS 227 HE2 -0.02 -0.02 -0.01 -0.04 2.99 2.90 3kjiB1 LYS 227 HE3 -0.02 0.00 -0.00 -0.04 2.99 2.93 3kjiB1 GLY 228 H -0.00 0.49 -0.19 -0.55 8.43 8.18 3kjiB1 GLY 228 HA2 0.00 -0.00 0.33 -0.51 4.01 3.84 3kjiB1 GLY 228 HA3 0.00 -0.02 0.45 -0.51 4.01 3.92 3kjiB1 GLU 229 H -0.02 0.06 -0.53 -0.55 8.60 7.57 3kjiB1 GLU 229 HA -0.01 -0.00 0.38 -0.75 4.29 3.91 3kjiB1 GLU 229 HB2 -0.04 -0.03 -0.01 -0.04 2.09 1.97 3kjiB1 GLU 229 HB3 -0.03 -0.03 0.05 -0.04 1.99 1.95 3kjiB1 GLU 229 HG2 -0.02 -0.00 0.01 -0.04 2.34 2.29 3kjiB1 GLU 229 HG3 -0.02 0.07 -0.02 -0.04 2.34 2.33 3kjiB1 GLU 230 H -0.00 0.04 0.11 -0.55 8.60 8.20 3kjiB1 GLU 230 HA 0.01 0.17 0.46 -0.75 4.29 4.18 3kjiB1 GLU 230 HB2 0.03 0.04 0.10 -0.04 2.09 2.21 3kjiB1 GLU 230 HB3 0.03 -0.04 -0.08 -0.04 1.99 1.86 3kjiB1 GLU 230 HG2 0.08 -0.04 -0.03 -0.04 2.34 2.30 3kjiB1 GLU 230 HG3 0.07 0.11 -0.11 -0.04 2.34 2.37 3kjiB1 ILE 231 H 0.00 0.21 0.09 -0.55 8.25 8.01 3kjiB1 ILE 231 HA -0.21 0.15 0.61 -0.75 4.18 3.99 3kjiB1 ILE 231 HB -0.44 -0.11 -0.03 -0.04 1.89 1.27 3kjiB1 ILE 231 HG12 0.03 0.23 0.17 -0.04 1.49 1.88 3kjiB1 ILE 231 HG13 -0.48 -0.04 -0.00 -0.04 1.21 0.65 3kjiB1 ILE 231 HG23 -0.06 0.02 -0.06 -0.04 0.93 0.78 3kjiB1 ILE 231 HD13 0.05 -0.02 -0.01 -0.04 0.88 0.86 3kjiB1 TRP 232 H 0.16 0.17 0.01 -0.55 7.97 7.76 3kjiB1 TRP 232 HA 0.16 0.06 0.70 -0.75 4.62 4.78 3kjiB1 TRP 232 HB2 0.12 0.06 0.10 -0.04 3.23 3.47 3kjiB1 TRP 232 HB3 0.26 0.04 -0.05 -0.04 3.23 3.43 3kjiB1 TRP 232 HD1 0.06 0.07 -0.13 -0.04 7.22 7.19 3kjiB1 TRP 232 HE1 0.08 0.28 0.04 -0.04 10.20 10.57 3kjiB1 TRP 232 HE3 0.00 0.03 -0.08 -0.04 7.59 7.51 3kjiB1 TRP 232 HZ2 0.06 -0.00 -0.21 -0.04 7.44 7.24 3kjiB1 TRP 232 HZ3 0.06 -0.04 -0.41 -0.04 7.13 6.70 3kjiB1 TRP 232 HH2 0.12 -0.01 -0.14 -0.04 7.19 7.12 3kjiB1 GLN 233 H 0.29 0.29 0.24 -0.55 8.47 8.74 3kjiB1 GLN 233 HA 0.00 0.19 0.62 -0.75 4.36 4.41 3kjiB1 GLN 233 HB2 -0.04 -0.13 -0.02 -0.04 2.15 1.92 3kjiB1 GLN 233 HB3 -0.05 0.02 0.06 -0.04 2.02 2.01 3kjiB1 GLN 233 HG2 0.05 0.19 -0.33 -0.04 2.40 2.26 3kjiB1 GLN 233 HG3 0.02 -0.04 -0.96 -0.04 2.39 1.36 3kjiB1 GLN 233 HE21 -0.02 -0.02 -0.05 -0.04 6.97 6.84 3kjiB1 GLN 233 HE22 0.01 0.02 -0.12 -0.04 7.69 7.56 3kjiB1 SER 234 H -0.37 0.24 0.10 -0.55 8.46 7.89 3kjiB1 SER 234 HA -0.62 0.09 0.31 -0.75 4.49 3.50 3kjiB1 SER 234 HB2 -0.20 0.05 0.05 -0.04 3.95 3.81 3kjiB1 SER 234 HB3 -0.38 0.04 0.09 -0.04 3.93 3.64 3kjiB1 THR 235 H -0.11 -0.09 -0.79 -0.55 8.28 6.74 3kjiB1 THR 235 HA -0.06 0.07 0.34 -0.75 4.39 3.98 3kjiB1 THR 235 HB -0.06 0.01 -0.01 -0.04 4.32 4.21 3kjiB1 THR 235 HG23 -0.06 -0.01 -0.03 -0.04 1.22 1.08 3kjiB1 ASN 236 H -0.04 0.42 -0.04 -0.55 8.53 8.33 3kjiB1 ASN 236 HA -0.10 0.06 0.48 -0.75 4.76 4.44 3kjiB1 ASN 236 HB2 -0.22 0.11 0.17 -0.04 2.88 2.90 3kjiB1 ASN 236 HB3 0.07 -0.01 0.17 -0.04 2.79 2.98 3kjiB1 ASN 236 HD21 -1.69 -0.12 -0.01 -0.04 7.03 5.18 3kjiB1 ASN 236 HD22 -0.90 0.20 0.01 -0.04 7.74 7.01 3kjiB1 PRO 237 HA 0.08 0.18 0.45 -0.51 4.44 4.64 3kjiB1 PRO 237 HB2 0.06 -0.06 0.14 -0.04 2.28 2.38 3kjiB1 PRO 237 HB3 0.05 0.07 0.12 -0.04 2.02 2.22 3kjiB1 PRO 237 HG2 -0.00 0.00 0.14 -0.04 2.03 2.12 3kjiB1 PRO 237 HG3 0.00 0.16 0.16 -0.04 2.03 2.31 3kjiB1 PRO 237 HD2 -0.07 -0.04 0.24 -0.04 3.68 3.77 3kjiB1 PRO 237 HD3 -0.06 0.24 0.33 -0.04 3.65 4.12 3kjiB1 ALA 238 H 0.11 0.15 -0.02 -0.55 8.40 8.09 3kjiB1 ALA 238 HA 0.21 0.05 0.37 -0.75 4.34 4.22 3kjiB1 ALA 238 HB3 0.35 0.03 0.05 -0.04 1.41 1.80 3kjiB1 PHE 239 H 0.38 0.33 -0.98 -0.55 8.34 7.52 3kjiB1 PHE 239 HA 0.52 -0.03 0.30 -0.75 4.62 4.66 3kjiB1 PHE 239 HB2 0.23 0.10 0.02 -0.04 3.15 3.46 3kjiB1 PHE 239 HB3 0.14 0.12 -0.01 -0.04 3.06 3.27 3kjiB1 PHE 239 HD2 0.28 -0.04 -0.21 -0.04 7.28 7.27 3kjiB1 PHE 239 HE2 0.15 0.05 -0.21 -0.04 7.38 7.32 3kjiB1 PHE 239 HZ 0.03 0.07 -0.13 -0.04 7.32 7.25 3kjiB1 VAL 240 H 0.27 0.71 -0.05 -0.55 8.24 8.63 3kjiB1 VAL 240 HA 0.20 0.06 0.45 -0.75 4.13 4.08 3kjiB1 VAL 240 HB 0.11 0.04 0.13 -0.04 2.12 2.36 3kjiB1 VAL 240 HG13 0.12 0.15 0.04 -0.04 0.97 1.24 3kjiB1 VAL 240 HG23 0.07 -0.00 -0.05 -0.04 0.95 0.93 3kjiB1 ASN 241 H 0.18 0.14 -0.16 -0.55 8.53 8.14 3kjiB1 ASN 241 HA 0.12 0.03 0.41 -0.75 4.76 4.57 3kjiB1 ASN 241 HB2 0.19 0.09 0.26 -0.04 2.88 3.38 3kjiB1 ASN 241 HB3 0.12 0.23 0.17 -0.04 2.79 3.26 3kjiB1 ASN 241 HD21 0.09 -0.07 0.02 -0.04 7.03 7.03 3kjiB1 ASN 241 HD22 0.09 0.11 0.13 -0.04 7.74 8.03 3kjiB1 LEU 242 H 0.13 0.53 -0.12 -0.55 8.37 8.37 3kjiB1 LEU 242 HA -0.06 0.00 0.30 -0.75 4.35 3.84 3kjiB1 LEU 242 HB2 -0.27 -0.05 0.01 -0.04 1.64 1.29 3kjiB1 LEU 242 HB3 -0.43 0.14 0.09 -0.04 1.64 1.40 3kjiB1 LEU 242 HG -0.47 0.04 -0.32 -0.04 1.64 0.84 3kjiB1 LEU 242 HD13 -0.39 -0.02 -0.13 -0.04 0.93 0.35 3kjiB1 LEU 242 HD23 -1.69 -0.01 -0.18 -0.04 0.89 -1.03 3kjiB1 HIS 243 H 0.09 0.59 -0.14 -0.55 8.41 8.40 3kjiB1 HIS 243 HA 0.02 -0.00 0.37 -0.75 4.63 4.27 3kjiB1 HIS 243 HB2 0.13 -0.01 0.11 -0.04 3.26 3.44 3kjiB1 HIS 243 HB3 0.12 0.13 0.21 -0.04 3.20 3.61 3kjiB1 HIS 243 HD2 0.13 0.00 -0.00 -0.04 6.97 7.05 3kjiB1 HIS 243 HE1 0.06 -0.00 -0.06 -0.04 7.75 7.70 3kjiB1 ASP 244 H 0.21 0.53 -0.22 -0.55 8.40 8.36 3kjiB1 ASP 244 HA 0.11 -0.02 0.42 -0.75 4.63 4.39 3kjiB1 ASP 244 HB2 0.11 0.17 0.24 -0.04 2.71 3.18 3kjiB1 ASP 244 HB3 0.08 -0.02 0.02 -0.04 2.70 2.75 3kjiB1 ILE 245 H 0.04 0.57 -0.06 -0.55 8.25 8.26 3kjiB1 ILE 245 HA 0.01 0.19 0.37 -0.75 4.18 4.00 3kjiB1 ILE 245 HB 0.00 0.07 0.11 -0.04 1.89 2.03 3kjiB1 ILE 245 HG12 0.03 -0.04 -0.43 -0.04 1.49 1.02 3kjiB1 ILE 245 HG13 0.04 0.04 -0.03 -0.04 1.21 1.22 3kjiB1 ILE 245 HG23 0.00 -0.03 -0.28 -0.04 0.93 0.58 3kjiB1 ILE 245 HD13 0.05 -0.06 -0.42 -0.04 0.88 0.40 3kjiB1 TYR 246 H 0.05 0.72 -0.16 -0.55 8.29 8.34 3kjiB1 TYR 246 HA -0.09 -0.00 0.36 -0.75 4.56 4.07 3kjiB1 TYR 246 HB2 -0.16 -0.05 0.01 -0.04 3.06 2.82 3kjiB1 TYR 246 HB3 -0.20 0.11 0.16 -0.04 2.98 3.02 3kjiB1 TYR 246 HD2 -0.13 -0.01 -0.06 -0.04 7.15 6.91 3kjiB1 TYR 246 HE2 -0.01 0.02 -0.09 -0.04 6.85 6.74 3kjiB1 GLN 247 H -0.15 0.68 0.03 -0.55 8.47 8.49 3kjiB1 GLN 247 HA -0.36 -0.00 0.42 -0.75 4.36 3.65 3kjiB1 GLN 247 HB2 -0.15 0.11 0.16 -0.04 2.15 2.24 3kjiB1 GLN 247 HB3 -0.11 -0.04 0.00 -0.04 2.02 1.83 3kjiB1 GLN 247 HG2 -0.60 0.13 0.07 -0.04 2.40 1.96 3kjiB1 GLN 247 HG3 -0.17 -0.05 0.01 -0.04 2.39 2.14 3kjiB1 GLN 247 HE21 0.15 0.01 -0.04 -0.04 6.97 7.05 3kjiB1 GLN 247 HE22 -0.00 -0.01 -0.02 -0.04 7.69 7.62 3kjiB1 LYS 248 H -0.09 0.53 -0.23 -0.55 8.42 8.08 3kjiB1 LYS 248 HA -0.06 -0.03 0.41 -0.75 4.32 3.89 3kjiB1 LYS 248 HB2 -0.02 0.12 0.19 -0.04 1.87 2.12 3kjiB1 LYS 248 HB3 -0.03 0.12 0.14 -0.04 1.79 1.98 3kjiB1 LYS 248 HG2 -0.02 -0.02 -0.02 -0.04 1.46 1.37 3kjiB1 LYS 248 HG3 -0.02 -0.09 0.08 -0.04 1.46 1.39 3kjiB1 LYS 248 HD2 0.01 -0.11 0.06 -0.04 1.69 1.61 3kjiB1 LYS 248 HD3 0.01 0.35 0.18 -0.04 1.68 2.17 3kjiB1 LYS 248 HE2 0.01 -0.11 0.02 -0.04 2.99 2.86 3kjiB1 LYS 248 HE3 0.02 0.00 0.03 -0.04 2.99 3.00 3kjiB1 LEU 249 H -0.13 0.41 -0.28 -0.55 8.37 7.82 3kjiB1 LEU 249 HA -0.07 0.02 0.41 -0.75 4.35 3.97 3kjiB1 LEU 249 HB2 -0.05 -0.01 0.07 -0.04 1.64 1.61 3kjiB1 LEU 249 HB3 -0.16 0.20 0.20 -0.04 1.64 1.85 3kjiB1 LEU 249 HG -0.05 -0.01 -0.10 -0.04 1.64 1.45 3kjiB1 LEU 249 HD13 -0.00 -0.03 -0.11 -0.04 0.93 0.75 3kjiB1 LEU 249 HD23 -0.08 -0.00 -0.33 -0.04 0.89 0.44 3kjiB1 ARG 250 H -0.35 0.55 -0.03 -0.55 8.46 8.08 3kjiB1 ARG 250 HA -0.15 0.03 0.38 -0.75 4.34 3.85 3kjiB1 ARG 250 HB2 -0.32 0.12 0.17 -0.04 1.90 1.82 3kjiB1 ARG 250 HB3 -0.18 -0.05 -0.00 -0.04 1.80 1.53 3kjiB1 ARG 250 HG2 -1.06 0.08 -0.00 -0.04 1.67 0.65 3kjiB1 ARG 250 HG3 -0.54 -0.05 -0.02 -0.04 1.67 1.01 3kjiB1 ARG 250 HD2 -0.09 0.01 -0.01 -0.04 3.22 3.08 3kjiB1 ARG 250 HD3 0.06 -0.01 -0.02 -0.04 3.22 3.21 3kjiB1 LEU 251 H -0.12 0.46 -0.30 -0.55 8.37 7.86 3kjiB1 LEU 251 HA -0.05 -0.01 0.46 -0.75 4.35 3.99 3kjiB1 LEU 251 HB2 -0.05 0.17 0.14 -0.04 1.64 1.86 3kjiB1 LEU 251 HB3 -0.04 -0.06 0.01 -0.04 1.64 1.52 3kjiB1 LEU 251 HG -0.08 0.18 0.06 -0.04 1.64 1.76 3kjiB1 LEU 251 HD13 -0.03 -0.03 -0.02 -0.04 0.93 0.81 3kjiB1 LEU 251 HD23 -0.04 -0.03 -0.01 -0.04 0.89 0.78 3kjiB1 GLU 252 H -0.06 0.38 -0.14 -0.55 8.60 8.24 3kjiB1 GLU 252 HA -0.02 0.00 0.44 -0.75 4.29 3.96 3kjiB1 GLU 252 HB2 -0.03 0.05 0.13 -0.04 2.09 2.19 3kjiB1 GLU 252 HB3 -0.04 0.05 0.08 -0.04 1.99 2.04 3kjiB1 GLU 252 HG2 -0.02 -0.01 -0.05 -0.04 2.34 2.23 3kjiB1 GLU 252 HG3 -0.02 -0.03 0.09 -0.04 2.34 2.35 3kjiB1 VAL 253 H -0.05 0.40 -0.24 -0.55 8.24 7.81 3kjiB1 VAL 253 HA -0.01 0.09 0.62 -0.75 4.13 4.07 3kjiB1 VAL 253 HB -0.03 -0.04 0.08 -0.04 2.12 2.09 3kjiB1 VAL 253 HG13 0.01 0.02 -0.12 -0.04 0.97 0.85 3kjiB1 VAL 253 HG23 -0.02 0.02 -0.11 -0.04 0.95 0.80 3kjiB1 GLY 254 H -0.03 0.61 -0.03 -0.55 8.43 8.43 3kjiB1 GLY 254 HA2 -0.02 0.03 0.19 -0.51 4.01 3.70 3kjiB1 GLY 254 HA3 -0.01 0.15 0.50 -0.51 4.01 4.14