============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 16 1.000 -34.521 15.489 -30.919 -99.200 -91.000 TYR 38 0.840 -47.064 -8.766 -25.519 -99.200 -91.000 PHE 51 1.000 -42.089 -10.081 -25.674 -99.200 -91.000 TYR 59 0.840 -34.129 -14.180 -28.778 -99.200 -91.000 HIS 77 0.900 -29.330 4.527 -50.144 -99.200 -91.000 PHE 82 1.000 -32.844 2.506 -35.260 -99.200 -91.000 PHE 94 1.000 -30.051 0.726 -32.428 -99.200 -91.000 TYR 103 0.840 -23.544 11.743 -34.823 -99.200 -91.000 HIS 108 0.900 -32.560 16.155 -16.677 -99.200 -91.000 TYR 115 0.840 -41.656 11.127 -10.829 -99.200 -91.000 TYR 146 0.840 -24.787 17.095 -29.859 -99.200 -91.000 TYR 154 0.840 -43.233 21.385 -29.026 -99.200 -91.000 PHE 157 1.000 -38.166 19.333 -26.084 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h0kB1 LYS 9 HA 0.15 0.07 0.24 -0.75 4.32 4.02 3h0kB1 VAL 10 H 0.18 0.34 0.15 -0.55 8.24 8.36 3h0kB1 VAL 10 HA 0.03 0.26 1.19 -0.75 4.13 4.86 3h0kB1 VAL 10 HB 0.07 -0.02 0.19 -0.04 2.12 2.31 3h0kB1 VAL 10 HG13 0.05 -0.04 -0.19 -0.04 0.97 0.75 3h0kB1 VAL 10 HG23 0.08 0.02 -0.10 -0.04 0.95 0.91 3h0kB1 ILE 11 H -0.01 0.49 0.28 -0.55 8.25 8.47 3h0kB1 ILE 11 HA 0.16 0.23 1.13 -0.75 4.18 4.95 3h0kB1 ILE 11 HB -0.02 -0.07 0.13 -0.04 1.89 1.89 3h0kB1 ILE 11 HG12 0.02 0.01 -0.10 -0.04 1.49 1.38 3h0kB1 ILE 11 HG13 0.04 -0.01 -0.34 -0.04 1.21 0.86 3h0kB1 ILE 11 HG23 0.14 -0.03 -0.19 -0.04 0.93 0.81 3h0kB1 ILE 11 HD13 -0.07 0.00 -0.13 -0.04 0.88 0.64 3h0kB1 LEU 12 H 0.13 1.17 0.50 -0.55 8.37 9.63 3h0kB1 LEU 12 HA 0.08 0.21 1.10 -0.75 4.35 4.98 3h0kB1 LEU 12 HB2 0.10 -0.02 0.23 -0.04 1.64 1.91 3h0kB1 LEU 12 HB3 0.09 -0.11 0.01 -0.04 1.64 1.59 3h0kB1 LEU 12 HG 0.01 0.07 -0.18 -0.04 1.64 1.50 3h0kB1 LEU 12 HD13 0.12 -0.02 -0.09 -0.04 0.93 0.90 3h0kB1 LEU 12 HD23 -0.31 -0.00 -0.03 -0.04 0.89 0.51 3h0kB1 ILE 13 H 0.12 0.82 0.41 -0.55 8.25 9.05 3h0kB1 ILE 13 HA 0.17 0.27 0.97 -0.75 4.18 4.84 3h0kB1 ILE 13 HB 0.14 -0.10 0.22 -0.04 1.89 2.11 3h0kB1 ILE 13 HG12 0.52 0.02 -0.10 -0.04 1.49 1.89 3h0kB1 ILE 13 HG13 0.17 0.05 -0.18 -0.04 1.21 1.21 3h0kB1 ILE 13 HG23 0.21 -0.03 -0.13 -0.04 0.93 0.94 3h0kB1 ILE 13 HD13 0.05 -0.02 -0.14 -0.04 0.88 0.73 3h0kB1 THR 14 H 0.10 0.63 0.40 -0.55 8.28 8.86 3h0kB1 THR 14 HA 0.09 0.07 0.71 -0.75 4.39 4.50 3h0kB1 THR 14 HB 0.07 0.07 0.00 -0.04 4.32 4.43 3h0kB1 THR 14 HG23 0.06 0.04 -0.06 -0.04 1.22 1.22 3h0kB1 GLY 15 H 0.06 0.36 0.17 -0.55 8.43 8.47 3h0kB1 GLY 15 HA2 0.04 0.11 0.29 -0.51 4.01 3.94 3h0kB1 GLY 15 HA3 0.04 0.03 0.58 -0.51 4.01 4.15 3h0kB1 MET 16 H -0.02 0.20 0.19 -0.55 8.47 8.29 3h0kB1 MET 16 HA 0.00 0.16 0.61 -0.75 4.52 4.53 3h0kB1 MET 16 HB2 -0.09 -0.01 0.14 -0.04 2.15 2.15 3h0kB1 MET 16 HB3 -0.06 0.02 0.13 -0.04 2.03 2.08 3h0kB1 MET 16 HG2 -0.01 0.00 0.04 -0.04 2.63 2.63 3h0kB1 MET 16 HG3 -0.04 0.03 0.05 -0.04 2.56 2.56 3h0kB1 MET 16 HE3 0.01 0.01 0.09 -0.04 2.10 2.17 3h0kB1 PRO 17 HA 0.01 0.07 0.38 -0.51 4.44 4.38 3h0kB1 PRO 17 HB2 0.01 0.00 0.06 -0.04 2.28 2.31 3h0kB1 PRO 17 HB3 0.03 0.07 0.07 -0.04 2.02 2.14 3h0kB1 PRO 17 HG2 0.03 0.10 0.02 -0.04 2.03 2.14 3h0kB1 PRO 17 HG3 0.03 0.06 0.13 -0.04 2.03 2.21 3h0kB1 PRO 17 HD2 -0.01 0.07 0.24 -0.04 3.68 3.95 3h0kB1 PRO 17 HD3 0.01 0.17 0.27 -0.04 3.65 4.07 3h0kB1 GLY 18 H -0.09 0.07 -0.20 -0.55 8.43 7.66 3h0kB1 GLY 18 HA2 -0.04 0.19 0.77 -0.51 4.01 4.42 3h0kB1 GLY 18 HA3 -0.10 0.09 0.35 -0.51 4.01 3.83 3h0kB1 SER 19 H -0.06 0.70 -0.25 -0.55 8.46 8.31 3h0kB1 SER 19 HA -0.13 0.02 -0.04 -0.75 4.49 3.58 3h0kB1 SER 19 HB2 -0.05 0.13 -0.13 -0.04 3.95 3.86 3h0kB1 SER 19 HB3 -0.07 -0.14 0.16 -0.04 3.93 3.84 3h0kB1 GLY 20 H -0.02 0.10 -0.32 -0.55 8.43 7.64 3h0kB1 GLY 20 HA2 0.01 0.00 0.23 -0.51 4.01 3.74 3h0kB1 GLY 20 HA3 -0.11 0.25 0.72 -0.51 4.01 4.37 3h0kB1 LYS 21 H 0.05 0.12 -0.14 -0.55 8.42 7.90 3h0kB1 LYS 21 HA 0.19 0.12 0.35 -0.75 4.32 4.23 3h0kB1 LYS 21 HB2 0.08 -0.05 0.01 -0.04 1.87 1.87 3h0kB1 LYS 21 HB3 0.12 0.02 -0.18 -0.04 1.79 1.71 3h0kB1 LYS 21 HG2 0.10 0.09 -0.27 -0.04 1.46 1.34 3h0kB1 LYS 21 HG3 0.06 0.01 -0.11 -0.04 1.46 1.37 3h0kB1 LYS 21 HD2 0.09 -0.03 -0.18 -0.04 1.69 1.54 3h0kB1 LYS 21 HD3 0.08 -0.10 -0.25 -0.04 1.68 1.37 3h0kB1 LYS 21 HE2 0.06 0.06 -0.05 -0.04 2.99 3.02 3h0kB1 LYS 21 HE3 0.05 0.07 -0.17 -0.04 2.99 2.89 3h0kB1 SER 22 H 0.10 0.12 -0.24 -0.55 8.46 7.89 3h0kB1 SER 22 HA 0.09 0.04 0.20 -0.75 4.49 4.07 3h0kB1 SER 22 HB2 0.08 0.01 -0.04 -0.04 3.95 3.97 3h0kB1 SER 22 HB3 0.07 0.07 -0.07 -0.04 3.93 3.96 3h0kB1 GLU 23 H 0.22 0.23 -0.44 -0.55 8.60 8.07 3h0kB1 GLU 23 HA 0.24 0.04 0.27 -0.75 4.29 4.09 3h0kB1 PHE 24 H 0.41 0.39 -0.16 -0.55 8.34 8.43 3h0kB1 PHE 24 HA -0.09 0.07 0.54 -0.75 4.62 4.38 3h0kB1 PHE 24 HB2 0.08 0.02 0.05 -0.04 3.15 3.26 3h0kB1 PHE 24 HB3 0.08 0.06 0.12 -0.04 3.06 3.28 3h0kB1 PHE 24 HD2 -0.12 -0.03 -0.06 -0.04 7.28 7.04 3h0kB1 PHE 24 HE2 -0.09 0.05 -0.07 -0.04 7.38 7.22 3h0kB1 PHE 24 HZ -0.11 0.04 -0.06 -0.04 7.32 7.15 3h0kB1 ALA 25 H 0.15 0.39 -0.04 -0.55 8.40 8.34 3h0kB1 ALA 25 HA -0.19 0.04 0.43 -0.75 4.34 3.86 3h0kB1 ALA 25 HB3 0.02 0.02 -0.04 -0.04 1.41 1.37 3h0kB1 LYS 26 H 0.04 0.67 -0.24 -0.55 8.42 8.34 3h0kB1 LYS 26 HA -0.01 0.01 0.42 -0.75 4.32 3.99 3h0kB1 LYS 26 HB2 0.07 0.04 0.03 -0.04 1.87 1.97 3h0kB1 LYS 26 HB3 0.10 0.18 0.09 -0.04 1.79 2.12 3h0kB1 LYS 26 HG2 0.02 -0.01 -0.08 -0.04 1.46 1.34 3h0kB1 LYS 26 HG3 0.03 -0.03 -0.03 -0.04 1.46 1.39 3h0kB1 LYS 26 HD2 0.08 -0.05 -0.05 -0.04 1.69 1.63 3h0kB1 LYS 26 HD3 0.10 0.03 -0.10 -0.04 1.68 1.67 3h0kB1 LYS 26 HE2 0.02 0.02 -0.06 -0.04 2.99 2.93 3h0kB1 LYS 26 HE3 0.01 -0.02 -0.05 -0.04 2.99 2.89 3h0kB1 LEU 27 H -0.02 0.41 -0.17 -0.55 8.37 8.04 3h0kB1 LEU 27 HA -0.02 -0.01 0.30 -0.75 4.35 3.87 3h0kB1 LEU 27 HB2 -0.06 0.13 0.32 -0.04 1.64 1.99 3h0kB1 LEU 27 HB3 -0.17 0.00 -0.00 -0.04 1.64 1.44 3h0kB1 LEU 27 HG 0.01 -0.04 0.06 -0.04 1.64 1.63 3h0kB1 LEU 27 HD13 -0.19 -0.01 0.01 -0.04 0.93 0.69 3h0kB1 LEU 27 HD23 -0.07 -0.01 -0.02 -0.04 0.89 0.75 3h0kB1 LEU 28 H -0.30 0.48 -0.21 -0.55 8.37 7.80 3h0kB1 LEU 28 HA -0.18 0.03 0.54 -0.75 4.35 3.98 3h0kB1 LEU 28 HB2 -0.31 0.07 0.08 -0.04 1.64 1.44 3h0kB1 LEU 28 HB3 -0.22 -0.01 -0.11 -0.04 1.64 1.26 3h0kB1 LEU 28 HG -0.69 0.03 -0.04 -0.04 1.64 0.90 3h0kB1 LEU 28 HD13 -0.54 -0.02 -0.12 -0.04 0.93 0.21 3h0kB1 LEU 28 HD23 -0.22 -0.00 -0.04 -0.04 0.89 0.59 3h0kB1 LYS 29 H -0.13 0.60 -0.03 -0.55 8.42 8.31 3h0kB1 LYS 29 HA -0.08 0.15 0.45 -0.75 4.32 4.08 3h0kB1 LYS 29 HB2 -0.06 0.02 0.16 -0.04 1.87 1.95 3h0kB1 LYS 29 HB3 -0.05 0.13 0.23 -0.04 1.79 2.05 3h0kB1 LYS 29 HG2 -0.03 0.01 -0.16 -0.04 1.46 1.23 3h0kB1 LYS 29 HG3 -0.04 -0.00 0.04 -0.04 1.46 1.41 3h0kB1 LYS 29 HD2 -0.02 -0.04 -0.02 -0.04 1.69 1.58 3h0kB1 LYS 29 HD3 -0.02 -0.03 -0.02 -0.04 1.68 1.56 3h0kB1 LYS 29 HE2 -0.02 -0.01 -0.00 -0.04 2.99 2.92 3h0kB1 LYS 29 HE3 -0.04 0.06 -0.01 -0.04 2.99 2.96 3h0kB1 GLU 30 H -0.05 0.67 -0.26 -0.55 8.60 8.41 3h0kB1 GLU 30 HA -0.03 -0.01 0.26 -0.75 4.29 3.75 3h0kB1 GLU 30 HB2 -0.02 0.11 0.07 -0.04 2.09 2.21 3h0kB1 GLU 30 HB3 -0.02 -0.02 -0.06 -0.04 1.99 1.84 3h0kB1 GLU 30 HG2 -0.01 -0.05 -0.00 -0.04 2.34 2.24 3h0kB1 GLU 30 HG3 -0.01 -0.02 -0.01 -0.04 2.34 2.26 3h0kB1 ARG 31 H -0.08 0.23 -0.39 -0.55 8.46 7.67 3h0kB1 ARG 31 HA -0.05 -0.01 0.54 -0.75 4.34 4.07 3h0kB1 ARG 31 HB2 -0.10 0.11 0.27 -0.04 1.90 2.14 3h0kB1 ARG 31 HB3 -0.07 -0.07 0.02 -0.04 1.80 1.63 3h0kB1 ARG 31 HG2 -0.06 -0.05 0.04 -0.04 1.67 1.55 3h0kB1 ARG 31 HG3 -0.09 0.27 0.12 -0.04 1.67 1.92 3h0kB1 ARG 31 HD2 -0.12 -0.06 -0.02 -0.04 3.22 2.98 3h0kB1 ARG 31 HD3 -0.09 -0.01 -0.01 -0.04 3.22 3.08 3h0kB1 GLY 32 H -0.07 0.44 0.04 -0.55 8.43 8.29 3h0kB1 GLY 32 HA2 -0.05 0.03 0.26 -0.51 4.01 3.74 3h0kB1 GLY 32 HA3 -0.05 0.04 0.57 -0.51 4.01 4.07 3h0kB1 ALA 33 H -0.09 0.06 0.07 -0.55 8.40 7.90 3h0kB1 ALA 33 HA -0.09 0.04 0.34 -0.75 4.34 3.88 3h0kB1 ALA 33 HB3 -0.12 0.00 -0.06 -0.04 1.41 1.19 3h0kB1 LYS 34 H -0.10 0.19 0.21 -0.55 8.42 8.16 3h0kB1 LYS 34 HA -0.09 0.06 0.65 -0.75 4.32 4.19 3h0kB1 LYS 34 HB2 -0.08 0.03 0.14 -0.04 1.87 1.91 3h0kB1 LYS 34 HB3 -0.12 0.10 0.22 -0.04 1.79 1.95 3h0kB1 LYS 34 HG2 -0.10 0.00 -0.04 -0.04 1.46 1.29 3h0kB1 LYS 34 HG3 -0.15 -0.07 -0.33 -0.04 1.46 0.86 3h0kB1 LYS 34 HD2 -0.07 0.03 -0.03 -0.04 1.69 1.58 3h0kB1 LYS 34 HD3 -0.06 0.01 0.01 -0.04 1.68 1.61 3h0kB1 LYS 34 HE2 -0.05 -0.05 -0.14 -0.04 2.99 2.72 3h0kB1 LYS 34 HE3 -0.03 -0.01 -0.05 -0.04 2.99 2.87 3h0kB1 VAL 35 H -0.09 0.20 0.20 -0.55 8.24 8.00 3h0kB1 VAL 35 HA -0.19 0.25 1.08 -0.75 4.13 4.52 3h0kB1 VAL 35 HB -0.07 -0.04 0.11 -0.04 2.12 2.08 3h0kB1 VAL 35 HG13 -0.06 -0.04 -0.23 -0.04 0.97 0.60 3h0kB1 VAL 35 HG23 -0.12 0.08 -0.11 -0.04 0.95 0.76 3h0kB1 ILE 36 H -0.29 0.69 0.30 -0.55 8.25 8.40 3h0kB1 ILE 36 HA 0.00 0.14 0.97 -0.75 4.18 4.54 3h0kB1 ILE 36 HB -0.13 0.04 0.14 -0.04 1.89 1.89 3h0kB1 ILE 36 HG12 0.16 0.03 0.04 -0.04 1.49 1.67 3h0kB1 ILE 36 HG13 0.02 0.03 0.01 -0.04 1.21 1.23 3h0kB1 ILE 36 HG23 0.30 -0.04 -0.17 -0.04 0.93 0.98 3h0kB1 ILE 36 HD13 -0.20 0.00 -0.15 -0.04 0.88 0.48 3h0kB1 VAL 37 H 0.05 0.22 0.09 -0.55 8.24 8.06 3h0kB1 VAL 37 HA 0.08 0.35 0.96 -0.75 4.13 4.77 3h0kB1 VAL 37 HB 0.05 0.01 0.20 -0.04 2.12 2.33 3h0kB1 VAL 37 HG13 0.06 -0.11 -0.08 -0.04 0.97 0.80 3h0kB1 VAL 37 HG23 0.03 0.04 -0.05 -0.04 0.95 0.93 3h0kB1 MET 38 H 0.14 0.82 0.28 -0.55 8.47 9.16 3h0kB1 MET 38 HA 0.15 0.09 0.13 -0.75 4.52 4.14 3h0kB1 MET 38 HB2 0.12 -0.04 0.00 -0.04 2.15 2.19 3h0kB1 MET 38 HB3 0.10 -0.02 -0.07 -0.04 2.03 2.00 3h0kB1 MET 38 HG2 0.20 0.05 -0.13 -0.04 2.63 2.70 3h0kB1 MET 38 HG3 0.27 0.07 -0.15 -0.04 2.56 2.71 3h0kB1 MET 38 HE3 0.12 -0.01 -0.14 -0.04 2.10 2.03 3h0kB1 SER 39 H 0.08 0.14 -0.01 -0.55 8.46 8.13 3h0kB1 SER 39 HA 0.08 0.04 0.37 -0.75 4.49 4.23 3h0kB1 SER 39 HB2 0.06 0.02 0.07 -0.04 3.95 4.06 3h0kB1 SER 39 HB3 0.07 0.04 0.04 -0.04 3.93 4.04 3h0kB1 ASP 40 H 0.07 0.26 -0.37 -0.55 8.40 7.82 3h0kB1 ASP 40 HA 0.05 0.05 0.53 -0.75 4.63 4.50 3h0kB1 ASP 40 HB2 0.06 0.19 0.18 -0.04 2.71 3.09 3h0kB1 ASP 40 HB3 0.04 0.03 0.00 -0.04 2.70 2.74 3h0kB1 VAL 41 H 0.08 0.44 -0.05 -0.55 8.24 8.17 3h0kB1 VAL 41 HA 0.07 0.06 0.41 -0.75 4.13 3.91 3h0kB1 VAL 41 HB 0.09 0.16 0.18 -0.04 2.12 2.50 3h0kB1 VAL 41 HG13 0.06 0.00 -0.25 -0.04 0.97 0.74 3h0kB1 VAL 41 HG23 0.12 0.03 -0.06 -0.04 0.95 1.01 3h0kB1 VAL 42 H 0.09 0.47 -0.10 -0.55 8.24 8.15 3h0kB1 VAL 42 HA 0.13 0.03 0.28 -0.75 4.13 3.82 3h0kB1 VAL 42 HB 0.15 0.10 0.07 -0.04 2.12 2.40 3h0kB1 VAL 42 HG13 0.24 -0.02 -0.10 -0.04 0.97 1.04 3h0kB1 VAL 42 HG23 0.07 0.05 -0.02 -0.04 0.95 1.01 3h0kB1 ARG 43 H 0.11 0.44 -0.21 -0.55 8.46 8.25 3h0kB1 ARG 43 HA 0.14 -0.05 0.39 -0.75 4.34 4.08 3h0kB1 ARG 43 HB2 0.04 0.15 0.21 -0.04 1.90 2.26 3h0kB1 ARG 43 HB3 -0.01 -0.03 0.07 -0.04 1.80 1.79 3h0kB1 ARG 43 HG2 0.08 -0.10 0.13 -0.04 1.67 1.74 3h0kB1 ARG 43 HG3 0.05 0.10 0.23 -0.04 1.67 2.02 3h0kB1 ARG 43 HD2 -0.03 0.03 0.03 -0.04 3.22 3.21 3h0kB1 ARG 43 HD3 -0.01 -0.05 0.03 -0.04 3.22 3.14 3h0kB1 LYS 44 H 0.06 0.58 -0.06 -0.55 8.42 8.44 3h0kB1 LYS 44 HA 0.04 -0.03 0.36 -0.75 4.32 3.92 3h0kB1 LYS 44 HB2 0.06 0.19 0.16 -0.04 1.87 2.23 3h0kB1 LYS 44 HB3 0.04 -0.03 0.04 -0.04 1.79 1.80 3h0kB1 LYS 44 HG2 0.02 -0.04 0.05 -0.04 1.46 1.46 3h0kB1 LYS 44 HG3 0.03 0.06 0.10 -0.04 1.46 1.61 3h0kB1 LYS 44 HD2 0.03 -0.06 -0.03 -0.04 1.69 1.60 3h0kB1 LYS 44 HD3 0.04 0.00 0.00 -0.04 1.68 1.68 3h0kB1 LYS 44 HE2 0.02 -0.01 0.01 -0.04 2.99 2.96 3h0kB1 LYS 44 HE3 0.02 -0.02 -0.01 -0.04 2.99 2.95 3h0kB1 ARG 45 H 0.12 0.38 -0.39 -0.55 8.46 8.02 3h0kB1 ARG 45 HA 0.09 0.04 0.44 -0.75 4.34 4.15 3h0kB1 ARG 45 HB2 0.15 0.07 0.12 -0.04 1.90 2.20 3h0kB1 ARG 45 HB3 0.37 -0.06 -0.06 -0.04 1.80 2.02 3h0kB1 ARG 45 HG2 0.04 0.03 -0.02 -0.04 1.67 1.68 3h0kB1 ARG 45 HG3 0.00 -0.05 -0.04 -0.04 1.67 1.54 3h0kB1 ARG 45 HD2 0.11 -0.03 -0.01 -0.04 3.22 3.25 3h0kB1 ARG 45 HD3 0.09 -0.05 0.15 -0.04 3.22 3.37 3h0kB1 TYR 46 H 0.16 0.57 0.06 -0.55 8.29 8.52 3h0kB1 TYR 46 HA -1.10 -0.15 0.49 -0.75 4.56 3.04 3h0kB1 TYR 46 HB2 -0.20 -0.04 0.25 -0.04 3.06 3.03 3h0kB1 TYR 46 HB3 -0.17 0.05 0.12 -0.04 2.98 2.94 3h0kB1 TYR 46 HD2 -0.19 -0.00 -0.19 -0.04 7.15 6.72 3h0kB1 TYR 46 HE2 -0.09 -0.01 -0.02 -0.04 6.85 6.69 3h0kB1 SER 47 H 0.07 0.35 -0.24 -0.55 8.46 8.10 3h0kB1 SER 47 HA 0.05 -0.02 0.23 -0.75 4.49 3.99 3h0kB1 SER 47 HB2 0.02 0.09 0.01 -0.04 3.95 4.03 3h0kB1 SER 47 HB3 0.01 -0.08 0.05 -0.04 3.93 3.88 3h0kB1 ILE 48 H 0.03 0.24 -0.45 -0.55 8.25 7.53 3h0kB1 ILE 48 HA 0.02 0.11 0.85 -0.75 4.18 4.41 3h0kB1 ILE 48 HB 0.05 -0.01 0.14 -0.04 1.89 2.02 3h0kB1 ILE 48 HG12 0.03 -0.03 -0.05 -0.04 1.49 1.39 3h0kB1 ILE 48 HG13 0.04 0.06 0.04 -0.04 1.21 1.31 3h0kB1 ILE 48 HG23 0.03 -0.02 -0.01 -0.04 0.93 0.89 3h0kB1 ILE 48 HD13 0.03 -0.03 -0.00 -0.04 0.88 0.84 3h0kB1 GLU 49 H 0.04 0.62 0.23 -0.55 8.60 8.94 3h0kB1 GLU 49 HA 0.08 0.06 0.27 -0.75 4.29 3.96 3h0kB1 GLU 49 HB2 0.17 -0.04 0.05 -0.04 2.09 2.22 3h0kB1 GLU 49 HB3 0.50 -0.04 0.01 -0.04 1.99 2.41 3h0kB1 GLU 49 HG2 0.27 -0.08 -0.12 -0.04 2.34 2.36 3h0kB1 GLU 49 HG3 0.21 0.01 -0.08 -0.04 2.34 2.44 3h0kB1 ALA 50 H -0.44 0.23 0.18 -0.55 8.40 7.82 3h0kB1 ALA 50 HA -0.14 -0.05 0.41 -0.75 4.34 3.80 3h0kB1 ALA 50 HB3 -1.61 -0.01 0.08 -0.04 1.41 -0.18 3h0kB1 LYS 51 H -0.13 0.04 0.07 -0.55 8.42 7.85 3h0kB1 LYS 51 HA -0.01 0.25 0.51 -0.75 4.32 4.32 3h0kB1 PRO 52 HA 0.03 0.06 0.29 -0.51 4.44 4.31 3h0kB1 PRO 52 HB2 0.02 -0.29 0.13 -0.04 2.28 2.11 3h0kB1 PRO 52 HB3 0.02 0.05 0.11 -0.04 2.02 2.16 3h0kB1 PRO 52 HG2 0.01 0.02 -0.05 -0.04 2.03 1.97 3h0kB1 PRO 52 HG3 0.01 0.07 0.05 -0.04 2.03 2.12 3h0kB1 PRO 52 HD2 0.01 0.15 0.14 -0.04 3.68 3.93 3h0kB1 PRO 52 HD3 0.01 0.15 0.16 -0.04 3.65 3.94 3h0kB1 GLY 53 H 0.03 -0.00 0.11 -0.55 8.43 8.02 3h0kB1 GLY 53 HA2 0.06 0.12 0.54 -0.51 4.01 4.22 3h0kB1 GLY 53 HA3 0.05 -0.09 0.38 -0.51 4.01 3.84 3h0kB1 GLU 54 H 0.04 0.02 0.07 -0.55 8.60 8.19 3h0kB1 GLU 54 HA 0.06 -0.04 0.25 -0.75 4.29 3.80 3h0kB1 ARG 55 H 0.08 0.05 -0.13 -0.55 8.46 7.91 3h0kB1 ARG 55 HA 0.11 0.09 0.39 -0.75 4.34 4.17 3h0kB1 ARG 55 HB2 0.06 0.08 0.07 -0.04 1.90 2.07 3h0kB1 ARG 55 HB3 0.06 -0.02 0.12 -0.04 1.80 1.91 3h0kB1 ARG 55 HG2 0.05 0.04 0.00 -0.04 1.67 1.72 3h0kB1 ARG 55 HG3 0.07 -0.17 -0.06 -0.04 1.67 1.47 3h0kB1 ARG 55 HD2 0.06 0.04 -0.07 -0.04 3.22 3.20 3h0kB1 ARG 55 HD3 0.04 0.06 -0.02 -0.04 3.22 3.26 3h0kB1 LEU 56 H 0.20 0.18 0.27 -0.55 8.37 8.47 3h0kB1 LEU 56 HA 0.40 0.15 0.39 -0.75 4.35 4.53 3h0kB1 LEU 56 HB2 0.14 0.08 0.19 -0.04 1.64 2.00 3h0kB1 LEU 56 HB3 0.13 -0.21 0.21 -0.04 1.64 1.73 3h0kB1 LEU 56 HG 0.13 0.03 0.06 -0.04 1.64 1.82 3h0kB1 LEU 56 HD13 0.17 -0.03 -0.10 -0.04 0.93 0.92 3h0kB1 LEU 56 HD23 0.33 0.02 0.01 -0.04 0.89 1.21 3h0kB1 MET 57 H 0.11 0.12 0.13 -0.55 8.47 8.28 3h0kB1 MET 57 HA 0.08 -0.04 0.37 -0.75 4.52 4.17 3h0kB1 MET 57 HB2 0.06 0.00 0.14 -0.04 2.15 2.32 3h0kB1 MET 57 HB3 0.06 0.06 0.06 -0.04 2.03 2.16 3h0kB1 MET 57 HG2 0.03 0.04 -0.04 -0.04 2.63 2.62 3h0kB1 MET 57 HG3 0.03 -0.04 -0.03 -0.04 2.56 2.48 3h0kB1 MET 57 HE3 0.04 0.00 0.02 -0.04 2.10 2.12 3h0kB1 ASP 58 H 0.08 0.66 -0.22 -0.55 8.40 8.38 3h0kB1 ASP 58 HA 0.04 0.00 0.50 -0.75 4.63 4.42 3h0kB1 ASP 58 HB2 0.08 0.15 -0.19 -0.04 2.71 2.72 3h0kB1 ASP 58 HB3 0.06 -0.02 -0.17 -0.04 2.70 2.53 3h0kB1 PHE 59 H 0.19 0.94 -0.07 -0.55 8.34 8.84 3h0kB1 PHE 59 HA -0.06 0.07 0.65 -0.75 4.62 4.52 3h0kB1 PHE 59 HB2 -0.25 -0.02 0.06 -0.04 3.15 2.90 3h0kB1 PHE 59 HB3 -0.18 0.17 0.10 -0.04 3.06 3.12 3h0kB1 PHE 59 HD2 -0.11 -0.01 -0.14 -0.04 7.28 6.98 3h0kB1 PHE 59 HE2 -0.04 0.05 -0.18 -0.04 7.38 7.17 3h0kB1 PHE 59 HZ -0.05 0.03 -0.35 -0.04 7.32 6.90 3h0kB1 ALA 60 H 0.09 0.32 -0.25 -0.55 8.40 8.02 3h0kB1 ALA 60 HA -0.25 0.05 0.45 -0.75 4.34 3.83 3h0kB1 ALA 60 HB3 0.03 0.01 0.02 -0.04 1.41 1.42 3h0kB1 LYS 61 H -0.03 0.67 -0.17 -0.55 8.42 8.33 3h0kB1 LYS 61 HA -0.04 0.02 0.57 -0.75 4.32 4.10 3h0kB1 ARG 62 H -0.09 0.36 -0.20 -0.55 8.46 7.97 3h0kB1 ARG 62 HA -0.04 0.02 0.29 -0.75 4.34 3.85 3h0kB1 LEU 63 H -0.28 0.34 -0.58 -0.55 8.37 7.31 3h0kB1 LEU 63 HA -0.03 0.10 0.37 -0.75 4.35 4.04 3h0kB1 LEU 63 HB2 -0.36 0.13 0.10 -0.04 1.64 1.46 3h0kB1 LEU 63 HB3 -0.21 -0.09 -0.11 -0.04 1.64 1.19 3h0kB1 LEU 63 HG -1.10 0.10 -0.07 -0.04 1.64 0.53 3h0kB1 LEU 63 HD13 -0.31 -0.03 -0.09 -0.04 0.93 0.45 3h0kB1 LEU 63 HD23 -0.21 0.00 -0.07 -0.04 0.89 0.58 3h0kB1 ARG 64 H -0.09 0.39 -0.15 -0.55 8.46 8.06 3h0kB1 ARG 64 HA -0.01 0.02 0.09 -0.75 4.34 3.70 3h0kB1 ARG 64 HB2 -0.03 0.13 0.07 -0.04 1.90 2.02 3h0kB1 ARG 64 HB3 -0.03 -0.17 0.00 -0.04 1.80 1.56 3h0kB1 ARG 64 HG2 -0.06 -0.14 -0.02 -0.04 1.67 1.41 3h0kB1 ARG 64 HG3 -0.08 0.45 0.25 -0.04 1.67 2.26 3h0kB1 ARG 64 HD2 -0.04 0.02 -0.04 -0.04 3.22 3.12 3h0kB1 ARG 64 HD3 -0.03 0.01 0.04 -0.04 3.22 3.20 3h0kB1 GLU 65 H -0.03 0.71 -0.12 -0.55 8.60 8.61 3h0kB1 GLU 65 HA -0.02 -0.01 0.45 -0.75 4.29 3.95 3h0kB1 ILE 66 H 0.01 0.25 -0.65 -0.55 8.25 7.32 3h0kB1 ILE 66 HA -0.13 0.15 0.69 -0.75 4.18 4.14 3h0kB1 ILE 66 HB -0.09 0.02 0.04 -0.04 1.89 1.82 3h0kB1 ILE 66 HG12 -0.06 -0.12 -0.11 -0.04 1.49 1.16 3h0kB1 ILE 66 HG13 -0.02 1.06 0.23 -0.04 1.21 2.44 3h0kB1 ILE 66 HG23 -0.37 -0.02 0.04 -0.04 0.93 0.53 3h0kB1 ILE 66 HD13 0.00 -0.05 -0.05 -0.04 0.88 0.74 3h0kB1 TYR 67 H 0.15 0.35 0.09 -0.55 8.29 8.32 3h0kB1 TYR 67 HA -0.04 0.23 0.98 -0.75 4.56 4.97 3h0kB1 TYR 67 HB2 -0.07 -0.05 0.02 -0.04 3.06 2.92 3h0kB1 TYR 67 HB3 -0.05 -0.04 0.17 -0.04 2.98 3.02 3h0kB1 TYR 67 HD2 -0.05 0.13 0.02 -0.04 7.15 7.21 3h0kB1 TYR 67 HE2 -0.03 -0.01 -0.04 -0.04 6.85 6.73 3h0kB1 GLY 68 H 0.03 0.34 -0.06 -0.55 8.43 8.20 3h0kB1 GLY 68 HA2 -0.01 0.10 0.44 -0.51 4.01 4.03 3h0kB1 GLY 68 HA3 -0.00 0.09 0.49 -0.51 4.01 4.07 3h0kB1 ASP 69 H -0.02 0.21 0.13 -0.55 8.40 8.17 3h0kB1 ASP 69 HA -0.04 0.02 0.26 -0.75 4.63 4.12 3h0kB1 ASP 69 HB2 -0.03 -0.06 0.17 -0.04 2.71 2.75 3h0kB1 ASP 69 HB3 -0.02 0.05 0.14 -0.04 2.70 2.82 3h0kB1 GLY 70 H -0.04 0.28 -0.71 -0.55 8.43 7.41 3h0kB1 GLY 70 HA2 -0.11 0.02 0.54 -0.51 4.01 3.95 3h0kB1 GLY 70 HA3 -0.09 0.14 0.22 -0.51 4.01 3.77 3h0kB1 VAL 71 H -0.06 0.66 0.05 -0.55 8.24 8.33 3h0kB1 VAL 71 HA -0.11 0.09 0.13 -0.75 4.13 3.49 3h0kB1 VAL 71 HB -0.14 -0.08 -0.14 -0.04 2.12 1.72 3h0kB1 VAL 71 HG13 -0.28 0.02 -0.09 -0.04 0.97 0.58 3h0kB1 VAL 71 HG23 -0.01 0.04 -0.24 -0.04 0.95 0.70 3h0kB1 VAL 72 H -0.11 0.12 -0.23 -0.55 8.24 7.48 3h0kB1 VAL 72 HA -0.08 0.07 0.16 -0.75 4.13 3.53 3h0kB1 VAL 72 HB -0.06 -0.03 0.03 -0.04 2.12 2.02 3h0kB1 VAL 72 HG13 0.02 0.00 -0.13 -0.04 0.97 0.82 3h0kB1 VAL 72 HG23 -0.04 0.01 -0.01 -0.04 0.95 0.86 3h0kB1 ALA 73 H -0.27 0.28 -0.20 -0.55 8.40 7.65 3h0kB1 ALA 73 HA -0.54 -0.01 0.37 -0.75 4.34 3.41 3h0kB1 ALA 73 HB3 -1.29 0.03 0.08 -0.04 1.41 0.18 3h0kB1 ARG 74 H -0.25 0.31 -0.19 -0.55 8.46 7.78 3h0kB1 ARG 74 HA -0.14 0.08 0.32 -0.75 4.34 3.84 3h0kB1 ARG 74 HB2 -0.13 -0.05 -0.02 -0.04 1.90 1.66 3h0kB1 ARG 74 HB3 -0.12 0.08 0.01 -0.04 1.80 1.73 3h0kB1 ARG 74 HG2 -0.06 0.01 -0.08 -0.04 1.67 1.50 3h0kB1 ARG 74 HG3 -0.07 0.03 -0.00 -0.04 1.67 1.59 3h0kB1 ARG 74 HD2 -0.04 -0.00 -0.05 -0.04 3.22 3.09 3h0kB1 ARG 74 HD3 -0.03 0.02 -0.03 -0.04 3.22 3.14 3h0kB1 LEU 75 H -0.12 0.46 -0.30 -0.55 8.37 7.86 3h0kB1 LEU 75 HA -0.03 0.12 0.56 -0.75 4.35 4.24 3h0kB1 LEU 75 HB2 -0.04 0.07 -0.00 -0.04 1.64 1.63 3h0kB1 LEU 75 HB3 -0.01 -0.01 -0.02 -0.04 1.64 1.55 3h0kB1 LEU 75 HG -0.13 0.06 -0.13 -0.04 1.64 1.39 3h0kB1 LEU 75 HD13 -0.11 -0.02 -0.13 -0.04 0.93 0.62 3h0kB1 LEU 75 HD23 -0.10 0.02 -0.08 -0.04 0.89 0.68 3h0kB1 CYS 76 H -0.06 0.35 -0.19 -0.55 8.50 8.06 3h0kB1 CYS 76 HA 0.15 0.02 0.58 -0.75 4.58 4.57 3h0kB1 CYS 76 HB2 -0.03 0.12 0.17 -0.04 2.97 3.18 3h0kB1 CYS 76 HB3 0.27 -0.04 0.01 -0.04 2.97 3.16 3h0kB1 VAL 77 H -0.00 0.59 -0.08 -0.55 8.24 8.19 3h0kB1 VAL 77 HA 0.22 0.06 0.47 -0.75 4.13 4.13 3h0kB1 VAL 77 HB -0.00 0.03 0.04 -0.04 2.12 2.16 3h0kB1 VAL 77 HG13 0.08 0.01 -0.09 -0.04 0.97 0.92 3h0kB1 VAL 77 HG23 0.12 0.01 -0.07 -0.04 0.95 0.97 3h0kB1 GLU 78 H 0.03 0.09 -0.55 -0.55 8.60 7.62 3h0kB1 GLU 78 HA 0.03 0.04 0.39 -0.75 4.29 3.99 3h0kB1 GLU 78 HB2 -0.00 0.14 0.25 -0.04 2.09 2.44 3h0kB1 GLU 78 HB3 0.02 0.05 -0.04 -0.04 1.99 1.97 3h0kB1 GLU 78 HG2 0.01 -0.06 -0.03 -0.04 2.34 2.21 3h0kB1 GLU 78 HG3 0.02 0.00 0.06 -0.04 2.34 2.38 3h0kB1 GLU 79 H 0.08 0.20 -0.45 -0.55 8.60 7.89 3h0kB1 GLU 79 HA 0.05 0.00 0.44 -0.75 4.29 4.03 3h0kB1 GLU 79 HB2 0.10 0.09 0.19 -0.04 2.09 2.42 3h0kB1 GLU 79 HB3 0.13 -0.09 0.19 -0.04 1.99 2.18 3h0kB1 GLU 79 HG2 0.07 -0.09 0.00 -0.04 2.34 2.29 3h0kB1 GLU 79 HG3 0.05 0.00 -0.05 -0.04 2.34 2.30 3h0kB1 LEU 80 H 0.16 0.34 0.02 -0.55 8.37 8.35 3h0kB1 LEU 80 HA 0.05 -0.12 0.34 -0.75 4.35 3.87 3h0kB1 LEU 80 HB2 0.24 0.02 0.13 -0.04 1.64 1.99 3h0kB1 LEU 80 HB3 0.19 0.08 0.09 -0.04 1.64 1.96 3h0kB1 LEU 80 HG 0.10 -0.04 -0.04 -0.04 1.64 1.61 3h0kB1 LEU 80 HD13 0.09 0.04 -0.19 -0.04 0.93 0.83 3h0kB1 LEU 80 HD23 -0.03 -0.02 -0.02 -0.04 0.89 0.78 3h0kB1 GLY 81 H 0.03 -0.02 0.18 -0.55 8.43 8.07 3h0kB1 GLY 81 HA2 0.04 0.19 0.31 -0.51 4.01 4.04 3h0kB1 GLY 81 HA3 0.03 -0.09 0.41 -0.51 4.01 3.84 3h0kB1 THR 82 H 0.05 0.37 0.28 -0.55 8.28 8.43 3h0kB1 THR 82 HA 0.06 0.06 0.40 -0.75 4.39 4.15 3h0kB1 THR 82 HB 0.04 -0.02 0.12 -0.04 4.32 4.41 3h0kB1 THR 82 HG23 0.04 0.04 0.11 -0.04 1.22 1.37 3h0kB1 SER 83 H 0.06 0.21 0.44 -0.55 8.46 8.63 3h0kB1 SER 83 HA 0.06 0.02 0.47 -0.75 4.49 4.28 3h0kB1 SER 83 HB2 0.06 -0.08 0.06 -0.04 3.95 3.95 3h0kB1 SER 83 HB3 0.04 0.13 -0.15 -0.04 3.93 3.92 3h0kB1 ASN 84 H 0.04 0.93 0.35 -0.55 8.53 9.30 3h0kB1 ASN 84 HA -0.03 -0.09 0.41 -0.75 4.76 4.30 3h0kB1 ASN 84 HB2 0.00 0.04 0.17 -0.04 2.88 3.05 3h0kB1 ASN 84 HB3 0.02 0.04 0.09 -0.04 2.79 2.90 3h0kB1 ASN 84 HD21 -0.09 -0.00 -0.01 -0.04 7.03 6.89 3h0kB1 ASN 84 HD22 -0.06 -0.02 0.05 -0.04 7.74 7.68 3h0kB1 HIS 85 H 0.03 0.10 0.35 -0.55 8.41 8.34 3h0kB1 HIS 85 HA 0.02 0.15 0.45 -0.75 4.63 4.49 3h0kB1 HIS 85 HB2 0.01 -0.02 0.16 -0.04 3.26 3.37 3h0kB1 HIS 85 HB3 0.01 0.06 0.17 -0.04 3.20 3.40 3h0kB1 HIS 85 HD2 0.00 -0.01 -0.06 -0.04 6.97 6.86 3h0kB1 HIS 85 HE1 0.00 -0.03 0.02 -0.04 7.75 7.69 3h0kB1 ASP 86 H -0.24 -0.07 -0.34 -0.55 8.40 7.20 3h0kB1 ASP 86 HA -0.07 0.11 0.59 -0.75 4.63 4.51 3h0kB1 ASP 86 HB2 -0.13 0.03 -0.03 -0.04 2.71 2.53 3h0kB1 ASP 86 HB3 -0.10 -0.03 0.11 -0.04 2.70 2.64 3h0kB1 LEU 87 H -0.05 -0.00 0.17 -0.55 8.37 7.94 3h0kB1 LEU 87 HA -0.02 0.33 0.47 -0.75 4.35 4.37 3h0kB1 LEU 87 HB2 -0.01 0.25 0.15 -0.04 1.64 1.99 3h0kB1 LEU 87 HB3 -0.03 -0.11 0.18 -0.04 1.64 1.63 3h0kB1 LEU 87 HG -0.08 -0.13 -0.13 -0.04 1.64 1.26 3h0kB1 LEU 87 HD13 -0.07 -0.01 -0.33 -0.04 0.93 0.49 3h0kB1 LEU 87 HD23 -0.06 -0.02 -0.06 -0.04 0.89 0.72 3h0kB1 VAL 88 H -0.07 0.41 0.36 -0.55 8.24 8.39 3h0kB1 VAL 88 HA -0.20 0.21 1.04 -0.75 4.13 4.42 3h0kB1 VAL 88 HB -0.18 0.08 -0.10 -0.04 2.12 1.89 3h0kB1 VAL 88 HG13 -0.09 0.01 0.02 -0.04 0.97 0.87 3h0kB1 VAL 88 HG23 -0.69 -0.02 -0.12 -0.04 0.95 0.08 3h0kB1 VAL 89 H -0.29 0.70 0.33 -0.55 8.24 8.43 3h0kB1 VAL 89 HA -0.17 0.24 1.11 -0.75 4.13 4.56 3h0kB1 VAL 89 HB -0.17 -0.08 0.12 -0.04 2.12 1.95 3h0kB1 VAL 89 HG13 -0.10 -0.03 -0.14 -0.04 0.97 0.66 3h0kB1 VAL 89 HG23 -0.16 0.02 -0.16 -0.04 0.95 0.61 3h0kB1 PHE 90 H -0.06 0.77 0.40 -0.55 8.34 8.90 3h0kB1 PHE 90 HA -0.05 0.31 1.16 -0.75 4.62 5.29 3h0kB1 PHE 90 HB2 -0.38 0.02 0.17 -0.04 3.15 2.92 3h0kB1 PHE 90 HB3 -0.11 -0.13 0.01 -0.04 3.06 2.79 3h0kB1 PHE 90 HD2 -0.29 -0.00 -0.05 -0.04 7.28 6.90 3h0kB1 PHE 90 HE2 -0.04 0.07 -0.09 -0.04 7.38 7.28 3h0kB1 PHE 90 HZ 0.07 0.11 -0.17 -0.04 7.32 7.29 3h0kB1 ASP 91 H 0.15 0.67 0.37 -0.55 8.40 9.04 3h0kB1 ASP 91 HA 0.12 0.24 0.95 -0.75 4.63 5.19 3h0kB1 ASP 91 HB2 0.09 0.03 -0.02 -0.04 2.71 2.77 3h0kB1 ASP 91 HB3 0.05 0.08 -0.06 -0.04 2.70 2.73 3h0kB1 GLY 92 H 0.10 0.10 0.19 -0.55 8.43 8.28 3h0kB1 GLY 92 HA2 0.12 0.43 0.59 -0.51 4.01 4.64 3h0kB1 GLY 92 HA3 0.10 0.01 0.30 -0.51 4.01 3.90 3h0kB1 VAL 93 H 0.12 0.37 0.15 -0.55 8.24 8.33 3h0kB1 VAL 93 HA 0.12 -0.02 0.31 -0.75 4.13 3.79 3h0kB1 VAL 93 HB 0.11 0.04 -0.08 -0.04 2.12 2.14 3h0kB1 VAL 93 HG13 0.13 -0.06 -0.02 -0.04 0.97 0.98 3h0kB1 VAL 93 HG23 0.18 0.05 -0.04 -0.04 0.95 1.10 3h0kB1 ARG 94 H 0.05 0.02 0.22 -0.55 8.46 8.20 3h0kB1 ARG 94 HA 0.05 0.22 1.03 -0.75 4.34 4.89 3h0kB1 ARG 94 HB2 0.02 0.03 0.03 -0.04 1.90 1.95 3h0kB1 ARG 94 HB3 0.03 0.02 0.12 -0.04 1.80 1.93 3h0kB1 ARG 94 HG2 0.05 -0.06 0.03 -0.04 1.67 1.65 3h0kB1 ARG 94 HG3 0.03 -0.01 0.03 -0.04 1.67 1.68 3h0kB1 ARG 94 HD2 0.04 -0.04 0.02 -0.04 3.22 3.21 3h0kB1 ARG 94 HD3 0.05 0.08 -0.13 -0.04 3.22 3.18 3h0kB1 SER 95 H 0.03 0.01 0.18 -0.55 8.46 8.13 3h0kB1 SER 95 HA 0.02 0.36 0.97 -0.75 4.49 5.09 3h0kB1 SER 95 HB2 -0.00 -0.03 0.16 -0.04 3.95 4.04 3h0kB1 SER 95 HB3 0.00 0.27 -0.01 -0.04 3.93 4.14 3h0kB1 LEU 96 H 0.01 0.31 0.16 -0.55 8.37 8.31 3h0kB1 LEU 96 HA 0.03 0.09 0.47 -0.75 4.35 4.18 3h0kB1 LEU 96 HB2 0.01 0.01 0.09 -0.04 1.64 1.71 3h0kB1 LEU 96 HB3 0.01 0.06 0.02 -0.04 1.64 1.69 3h0kB1 LEU 96 HG 0.02 -0.06 -0.09 -0.04 1.64 1.46 3h0kB1 LEU 96 HD13 0.01 0.04 -0.05 -0.04 0.93 0.88 3h0kB1 LEU 96 HD23 0.02 0.04 -0.09 -0.04 0.89 0.83 3h0kB1 ALA 97 H -0.01 0.08 -0.34 -0.55 8.40 7.59 3h0kB1 ALA 97 HA -0.02 0.11 0.32 -0.75 4.34 3.99 3h0kB1 ALA 97 HB3 -0.03 0.03 -0.10 -0.04 1.41 1.27 3h0kB1 GLU 98 H -0.03 0.20 -0.24 -0.55 8.60 7.99 3h0kB1 GLU 98 HA -0.20 0.11 0.65 -0.75 4.29 4.10 3h0kB1 GLU 98 HB2 -0.01 0.02 0.21 -0.04 2.09 2.27 3h0kB1 GLU 98 HB3 -0.07 0.01 -0.02 -0.04 1.99 1.86 3h0kB1 GLU 98 HG2 -0.23 -0.12 0.07 -0.04 2.34 2.02 3h0kB1 GLU 98 HG3 -0.11 0.21 0.10 -0.04 2.34 2.49 3h0kB1 VAL 99 H 0.04 0.25 -0.06 -0.55 8.24 7.92 3h0kB1 VAL 99 HA 0.22 0.05 0.51 -0.75 4.13 4.15 3h0kB1 VAL 99 HB 0.05 0.07 0.17 -0.04 2.12 2.36 3h0kB1 VAL 99 HG13 0.06 0.03 -0.12 -0.04 0.97 0.89 3h0kB1 VAL 99 HG23 0.09 0.00 -0.02 -0.04 0.95 0.98 3h0kB1 GLU 100 H 0.00 0.59 -0.10 -0.55 8.60 8.55 3h0kB1 GLU 100 HA 0.01 0.04 0.34 -0.75 4.29 3.93 3h0kB1 GLU 101 H -0.09 0.31 -0.19 -0.55 8.60 8.09 3h0kB1 GLU 101 HA -0.09 0.04 0.34 -0.75 4.29 3.82 3h0kB1 GLU 101 HB2 -0.29 -0.01 0.23 -0.04 2.09 1.98 3h0kB1 GLU 101 HB3 -0.33 -0.02 -0.12 -0.04 1.99 1.48 3h0kB1 GLU 101 HG2 -0.11 0.06 0.08 -0.04 2.34 2.33 3h0kB1 GLU 101 HG3 -0.17 -0.07 0.02 -0.04 2.34 2.09 3h0kB1 PHE 102 H -0.17 0.55 -0.09 -0.55 8.34 8.07 3h0kB1 PHE 102 HA -0.08 0.02 0.33 -0.75 4.62 4.13 3h0kB1 PHE 102 HB2 -0.04 0.09 0.16 -0.04 3.15 3.31 3h0kB1 PHE 102 HB3 -0.02 0.04 -0.06 -0.04 3.06 2.98 3h0kB1 PHE 102 HD2 -0.18 0.03 -0.07 -0.04 7.28 7.02 3h0kB1 PHE 102 HE2 -0.68 -0.05 -0.08 -0.04 7.38 6.53 3h0kB1 PHE 102 HZ -0.62 -0.08 -0.06 -0.04 7.32 6.52 3h0kB1 LYS 103 H 0.11 0.56 -0.16 -0.55 8.42 8.37 3h0kB1 LYS 103 HA 0.06 0.22 0.31 -0.75 4.32 4.16 3h0kB1 LYS 103 HB2 0.03 0.09 0.14 -0.04 1.87 2.10 3h0kB1 LYS 103 HB3 0.02 -0.06 -0.03 -0.04 1.79 1.68 3h0kB1 LYS 103 HG2 -0.00 0.08 -0.01 -0.04 1.46 1.49 3h0kB1 LYS 103 HG3 0.03 -0.02 -0.01 -0.04 1.46 1.42 3h0kB1 LYS 103 HD2 0.02 -0.08 -0.09 -0.04 1.69 1.50 3h0kB1 LYS 103 HD3 0.01 -0.07 -0.05 -0.04 1.68 1.52 3h0kB1 LYS 103 HE2 -0.03 -0.05 0.02 -0.04 2.99 2.89 3h0kB1 LYS 103 HE3 -0.05 0.18 0.09 -0.04 2.99 3.16 3h0kB1 ARG 104 H 0.01 0.62 -0.08 -0.55 8.46 8.46 3h0kB1 ARG 104 HA 0.01 -0.02 0.29 -0.75 4.34 3.87 3h0kB1 ARG 104 HB2 -0.01 -0.08 0.10 -0.04 1.90 1.87 3h0kB1 ARG 104 HB3 -0.01 0.07 0.08 -0.04 1.80 1.89 3h0kB1 ARG 104 HG2 -0.04 -0.10 -0.02 -0.04 1.67 1.47 3h0kB1 ARG 104 HG3 -0.02 0.14 -0.52 -0.04 1.67 1.23 3h0kB1 ARG 104 HD2 -0.01 0.01 -0.02 -0.04 3.22 3.16 3h0kB1 ARG 104 HD3 -0.01 -0.05 0.00 -0.04 3.22 3.13 3h0kB1 LEU 105 H 0.04 0.33 -0.79 -0.55 8.37 7.41 3h0kB1 LEU 105 HA 0.03 0.14 0.98 -0.75 4.35 4.74 3h0kB1 LEU 105 HB2 0.04 0.04 0.04 -0.04 1.64 1.72 3h0kB1 LEU 105 HB3 0.04 -0.04 0.01 -0.04 1.64 1.61 3h0kB1 LEU 105 HG -0.03 0.03 -0.28 -0.04 1.64 1.33 3h0kB1 LEU 105 HD13 -0.06 -0.04 -0.14 -0.04 0.93 0.64 3h0kB1 LEU 105 HD23 -0.00 0.02 -0.01 -0.04 0.89 0.85 3h0kB1 LEU 106 H 0.08 0.57 0.24 -0.55 8.37 8.71 3h0kB1 LEU 106 HA 0.07 0.18 0.93 -0.75 4.35 4.78 3h0kB1 LEU 106 HB2 0.12 0.01 -0.07 -0.04 1.64 1.65 3h0kB1 LEU 106 HB3 0.11 0.01 0.07 -0.04 1.64 1.78 3h0kB1 LEU 106 HG 0.20 0.05 -0.07 -0.04 1.64 1.78 3h0kB1 LEU 106 HD13 0.28 -0.04 -0.08 -0.04 0.93 1.05 3h0kB1 LEU 106 HD23 0.15 0.05 -0.25 -0.04 0.89 0.80 3h0kB1 GLY 107 H 0.04 0.59 0.17 -0.55 8.43 8.69 3h0kB1 GLY 107 HA2 0.02 -0.00 0.27 -0.51 4.01 3.78 3h0kB1 GLY 107 HA3 0.03 0.02 0.31 -0.51 4.01 3.86 3h0kB1 ASP 108 H 0.00 0.08 0.12 -0.55 8.40 8.06 3h0kB1 ASP 108 HA -0.03 0.03 0.27 -0.75 4.63 4.15 3h0kB1 SER 109 H -0.01 0.08 -0.00 -0.55 8.46 7.98 3h0kB1 SER 109 HA -0.21 0.01 0.30 -0.75 4.49 3.83 3h0kB1 SER 109 HB2 0.14 0.00 0.13 -0.04 3.95 4.18 3h0kB1 SER 109 HB3 0.05 -0.04 0.13 -0.04 3.93 4.04 3h0kB1 VAL 110 H -0.41 0.37 0.50 -0.55 8.24 8.15 3h0kB1 VAL 110 HA -0.03 0.11 0.89 -0.75 4.13 4.35 3h0kB1 VAL 110 HB -0.08 0.13 0.12 -0.04 2.12 2.26 3h0kB1 VAL 110 HG13 0.02 -0.06 -0.20 -0.04 0.97 0.68 3h0kB1 VAL 110 HG23 0.03 0.00 -0.32 -0.04 0.95 0.62 3h0kB1 TYR 111 H 0.15 0.64 0.34 -0.55 8.29 8.87 3h0kB1 TYR 111 HA 0.07 0.17 1.12 -0.75 4.56 5.17 3h0kB1 TYR 111 HB2 0.08 0.01 0.16 -0.04 3.06 3.26 3h0kB1 TYR 111 HB3 0.15 -0.04 -0.04 -0.04 2.98 3.01 3h0kB1 TYR 111 HD2 0.10 0.02 -0.10 -0.04 7.15 7.13 3h0kB1 TYR 111 HE2 0.06 -0.00 -0.07 -0.04 6.85 6.79 3h0kB1 ILE 112 H 0.14 0.23 0.21 -0.55 8.25 8.28 3h0kB1 ILE 112 HA 0.13 0.16 0.98 -0.75 4.18 4.70 3h0kB1 ILE 112 HB 0.08 -0.08 0.27 -0.04 1.89 2.12 3h0kB1 ILE 112 HG12 0.08 -0.05 -0.03 -0.04 1.49 1.45 3h0kB1 ILE 112 HG13 0.07 0.02 -0.03 -0.04 1.21 1.22 3h0kB1 ILE 112 HG23 0.08 0.02 -0.28 -0.04 0.93 0.71 3h0kB1 ILE 112 HD13 0.05 0.02 -0.09 -0.04 0.88 0.82 3h0kB1 VAL 113 H 0.16 0.80 0.41 -0.55 8.24 9.05 3h0kB1 VAL 113 HA 0.15 0.18 0.96 -0.75 4.13 4.68 3h0kB1 VAL 113 HB 0.13 -0.05 0.03 -0.04 2.12 2.20 3h0kB1 VAL 113 HG13 -0.10 -0.02 -0.03 -0.04 0.97 0.78 3h0kB1 VAL 113 HG23 0.18 0.02 -0.12 -0.04 0.95 0.99 3h0kB1 ALA 114 H 0.04 0.39 0.22 -0.55 8.40 8.50 3h0kB1 ALA 114 HA 0.06 0.18 0.99 -0.75 4.34 4.81 3h0kB1 ALA 114 HB3 0.05 0.00 -0.06 -0.04 1.41 1.37 3h0kB1 VAL 115 H 0.05 0.46 0.32 -0.55 8.24 8.53 3h0kB1 VAL 115 HA 0.05 0.47 1.04 -0.75 4.13 4.93 3h0kB1 VAL 115 HB 0.05 -0.19 -0.09 -0.04 2.12 1.85 3h0kB1 VAL 115 HG13 0.10 0.04 -0.25 -0.04 0.97 0.82 3h0kB1 VAL 115 HG23 0.10 0.01 -0.10 -0.04 0.95 0.91 3h0kB1 HIS 116 H 0.12 0.66 0.35 -0.55 8.41 8.99 3h0kB1 HIS 116 HA -0.02 0.08 0.97 -0.75 4.63 4.90 3h0kB1 HIS 116 HB2 -0.01 0.07 -0.11 -0.04 3.26 3.17 3h0kB1 HIS 116 HB3 -0.01 -0.06 0.05 -0.04 3.20 3.13 3h0kB1 HIS 116 HD2 -0.02 -0.05 -0.26 -0.04 6.97 6.60 3h0kB1 HIS 116 HE1 -0.02 -0.01 -0.08 -0.04 7.75 7.59 3h0kB1 SER 117 H -0.54 0.22 0.14 -0.55 8.46 7.74 3h0kB1 SER 117 HA -0.22 0.16 0.34 -0.75 4.49 4.01 3h0kB1 SER 117 HB2 -0.21 -0.15 -0.08 -0.04 3.95 3.48 3h0kB1 SER 117 HB3 -0.19 -0.05 -0.05 -0.04 3.93 3.60 3h0kB1 PRO 118 HA -0.08 0.16 0.49 -0.51 4.44 4.49 3h0kB1 PRO 118 HB2 -0.05 -0.25 0.05 -0.04 2.28 2.00 3h0kB1 PRO 118 HB3 0.01 0.09 0.10 -0.04 2.02 2.18 3h0kB1 PRO 118 HG2 0.01 0.06 0.07 -0.04 2.03 2.13 3h0kB1 PRO 118 HG3 0.10 0.11 0.05 -0.04 2.03 2.25 3h0kB1 PRO 118 HD2 -0.08 0.15 0.17 -0.04 3.68 3.88 3h0kB1 PRO 118 HD3 0.00 0.17 -0.00 -0.04 3.65 3.78 3h0kB1 PRO 119 HA -0.47 0.08 0.41 -0.51 4.44 3.95 3h0kB1 PRO 119 HB2 0.08 0.00 0.11 -0.04 2.28 2.43 3h0kB1 PRO 119 HB3 0.00 0.06 0.09 -0.04 2.02 2.13 3h0kB1 PRO 119 HG2 0.03 0.08 0.11 -0.04 2.03 2.21 3h0kB1 PRO 119 HG3 -0.05 0.07 0.12 -0.04 2.03 2.13 3h0kB1 PRO 119 HD2 -0.00 0.10 0.23 -0.04 3.68 3.96 3h0kB1 PRO 119 HD3 -0.05 0.18 0.24 -0.04 3.65 3.99 3h0kB1 LYS 120 H 0.01 0.13 -0.15 -0.55 8.42 7.85 3h0kB1 LYS 120 HA 0.20 0.06 0.34 -0.75 4.32 4.17 3h0kB1 ILE 121 H -0.05 0.04 -0.22 -0.55 8.25 7.48 3h0kB1 ILE 121 HA -0.03 0.03 0.51 -0.75 4.18 3.94 3h0kB1 ILE 121 HB -0.11 0.11 0.10 -0.04 1.89 1.95 3h0kB1 ILE 121 HG12 -0.03 -0.09 0.06 -0.04 1.49 1.39 3h0kB1 ILE 121 HG13 -0.04 0.05 0.08 -0.04 1.21 1.26 3h0kB1 ILE 121 HG23 -0.09 0.05 -0.12 -0.04 0.93 0.72 3h0kB1 ILE 121 HD13 -0.02 -0.00 0.02 -0.04 0.88 0.84 3h0kB1 ARG 122 H -0.21 0.76 -0.18 -0.55 8.46 8.28 3h0kB1 ARG 122 HA -0.15 0.10 0.11 -0.75 4.34 3.65 3h0kB1 ARG 122 HB2 -0.55 0.12 0.08 -0.04 1.90 1.51 3h0kB1 ARG 122 HB3 -0.31 -0.19 -0.03 -0.04 1.80 1.22 3h0kB1 ARG 122 HG2 -0.21 0.05 -0.29 -0.04 1.67 1.18 3h0kB1 ARG 122 HG3 -0.28 0.27 -0.41 -0.04 1.67 1.20 3h0kB1 ARG 122 HD2 -0.16 -0.20 -0.20 -0.04 3.22 2.62 3h0kB1 ARG 122 HD3 -0.22 0.07 -0.03 -0.04 3.22 3.00 3h0kB1 TYR 123 H -0.17 0.43 -0.37 -0.55 8.29 7.63 3h0kB1 TYR 123 HA -0.01 0.03 0.43 -0.75 4.56 4.26 3h0kB1 TYR 123 HB2 -0.01 0.04 0.09 -0.04 3.06 3.13 3h0kB1 TYR 123 HB3 -0.01 -0.05 -0.04 -0.04 2.98 2.85 3h0kB1 TYR 123 HD2 -0.01 -0.03 -0.17 -0.04 7.15 6.89 3h0kB1 TYR 123 HE2 -0.01 0.03 -0.19 -0.04 6.85 6.64 3h0kB1 LYS 124 H 0.10 0.49 0.08 -0.55 8.42 8.53 3h0kB1 LYS 124 HA 0.05 -0.03 0.37 -0.75 4.32 3.95 3h0kB1 LYS 124 HB2 0.04 0.06 0.19 -0.04 1.87 2.11 3h0kB1 LYS 124 HB3 0.01 0.07 0.13 -0.04 1.79 1.95 3h0kB1 LYS 124 HG2 0.01 0.00 -0.08 -0.04 1.46 1.35 3h0kB1 LYS 124 HG3 0.02 -0.03 0.07 -0.04 1.46 1.48 3h0kB1 LYS 124 HD2 0.02 -0.01 0.01 -0.04 1.69 1.66 3h0kB1 LYS 124 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.62 3h0kB1 LYS 124 HE2 0.01 0.00 0.01 -0.04 2.99 2.97 3h0kB1 LYS 124 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.94 3h0kB1 ARG 125 H 0.00 0.43 -0.46 -0.55 8.46 7.88 3h0kB1 ARG 125 HA -0.01 -0.03 0.39 -0.75 4.34 3.94 3h0kB1 ARG 125 HB2 -0.04 0.04 -0.01 -0.04 1.90 1.85 3h0kB1 ARG 125 HB3 -0.03 0.15 0.12 -0.04 1.80 2.00 3h0kB1 ARG 125 HG2 -0.02 0.01 -0.15 -0.04 1.67 1.47 3h0kB1 ARG 125 HG3 -0.03 -0.08 -0.03 -0.04 1.67 1.49 3h0kB1 ARG 125 HD2 -0.07 0.23 0.01 -0.04 3.22 3.35 3h0kB1 ARG 125 HD3 -0.05 -0.10 -0.07 -0.04 3.22 2.96 3h0kB1 MET 126 H 0.02 0.41 0.07 -0.55 8.47 8.42 3h0kB1 MET 126 HA 0.02 -0.00 0.24 -0.75 4.52 4.02 3h0kB1 MET 126 HB2 0.08 0.02 0.18 -0.04 2.15 2.39 3h0kB1 MET 126 HB3 0.06 -0.05 -0.05 -0.04 2.03 1.95 3h0kB1 MET 126 HG2 0.02 -0.01 0.02 -0.04 2.63 2.62 3h0kB1 MET 126 HG3 0.00 0.05 0.11 -0.04 2.56 2.68 3h0kB1 MET 126 HE3 0.06 0.04 -0.17 -0.04 2.10 1.98 3h0kB1 ILE 127 H 0.05 0.55 -0.31 -0.55 8.25 8.00 3h0kB1 ILE 127 HA 0.02 -0.03 0.62 -0.75 4.18 4.04 3h0kB1 ILE 127 HB 0.03 0.10 0.08 -0.04 1.89 2.06 3h0kB1 ILE 127 HG12 0.01 -0.06 -0.27 -0.04 1.49 1.13 3h0kB1 ILE 127 HG13 0.05 -0.00 -0.19 -0.04 1.21 1.03 3h0kB1 ILE 127 HG23 0.01 -0.03 0.00 -0.04 0.93 0.87 3h0kB1 ILE 127 HD13 0.02 -0.04 -0.15 -0.04 0.88 0.67 3h0kB1 GLU 128 H 0.01 0.41 -0.10 -0.55 8.60 8.37 3h0kB1 GLU 128 HA 0.01 -0.01 -0.02 -0.75 4.29 3.51 3h0kB1 GLU 128 HB2 0.00 0.15 0.21 -0.04 2.09 2.41 3h0kB1 GLU 128 HB3 0.00 -0.09 0.09 -0.04 1.99 1.95 3h0kB1 GLU 128 HG2 0.00 -0.07 0.03 -0.04 2.34 2.26 3h0kB1 GLU 128 HG3 0.01 -0.01 0.07 -0.04 2.34 2.37 3h0kB1 GLU 137 HA -0.02 0.02 0.25 -0.75 4.29 3.80 3h0kB1 GLU 137 HB2 -0.01 0.08 0.12 -0.04 2.09 2.23 3h0kB1 GLU 137 HB3 -0.03 -0.14 0.20 -0.04 1.99 1.98 3h0kB1 GLU 137 HG2 -0.01 0.08 0.55 -0.04 2.34 2.92 3h0kB1 GLU 137 HG3 -0.02 -0.04 -0.15 -0.04 2.34 2.09 3h0kB1 ILE 138 H -0.06 0.22 0.10 -0.55 8.25 7.96 3h0kB1 ILE 138 HA -0.17 0.05 0.26 -0.75 4.18 3.57 3h0kB1 ILE 138 HB -0.11 0.01 0.03 -0.04 1.89 1.77 3h0kB1 ILE 138 HG12 -0.06 0.04 0.06 -0.04 1.49 1.48 3h0kB1 ILE 138 HG13 -0.06 -0.03 0.18 -0.04 1.21 1.26 3h0kB1 ILE 138 HG23 -0.25 0.00 -0.03 -0.04 0.93 0.61 3h0kB1 ILE 138 HD13 -0.04 0.02 0.03 -0.04 0.88 0.85 3h0kB1 SER 139 H -0.07 0.16 -0.34 -0.55 8.46 7.66 3h0kB1 SER 139 HA -0.08 0.03 0.37 -0.75 4.49 4.05 3h0kB1 SER 139 HB2 -0.03 0.02 0.02 -0.04 3.95 3.91 3h0kB1 SER 139 HB3 -0.04 0.03 0.07 -0.04 3.93 3.94 3h0kB1 GLU 140 H -0.04 0.29 -0.07 -0.55 8.60 8.24 3h0kB1 GLU 140 HA -0.01 -0.02 0.39 -0.75 4.29 3.90 3h0kB1 LEU 141 H -0.06 0.41 -0.31 -0.55 8.37 7.86 3h0kB1 LEU 141 HA 0.06 0.02 0.35 -0.75 4.35 4.02 3h0kB1 LEU 141 HB2 -0.19 0.16 0.06 -0.04 1.64 1.63 3h0kB1 LEU 141 HB3 0.26 -0.07 -0.03 -0.04 1.64 1.76 3h0kB1 LEU 141 HG 0.02 0.03 -0.13 -0.04 1.64 1.51 3h0kB1 LEU 141 HD13 0.11 -0.01 -0.16 -0.04 0.93 0.83 3h0kB1 LEU 141 HD23 0.10 0.00 -0.08 -0.04 0.89 0.87 3h0kB1 ILE 142 H -0.12 0.53 -0.09 -0.55 8.25 8.02 3h0kB1 ILE 142 HA 0.10 0.01 0.65 -0.75 4.18 4.18 3h0kB1 ILE 142 HB -0.05 0.09 0.12 -0.04 1.89 2.01 3h0kB1 ILE 142 HG12 -0.35 -0.08 -0.00 -0.04 1.49 1.02 3h0kB1 ILE 142 HG13 -0.36 0.30 0.12 -0.04 1.21 1.24 3h0kB1 ILE 142 HG23 0.03 -0.02 0.05 -0.04 0.93 0.95 3h0kB1 ILE 142 HD13 -0.15 -0.04 -0.11 -0.04 0.88 0.54 3h0kB1 ARG 143 H -0.01 0.56 -0.02 -0.55 8.46 8.44 3h0kB1 ARG 143 HA 0.02 0.02 0.57 -0.75 4.34 4.19 3h0kB1 ARG 143 HB2 0.01 0.16 0.12 -0.04 1.90 2.16 3h0kB1 ARG 143 HB3 0.01 -0.04 0.07 -0.04 1.80 1.80 3h0kB1 ARG 143 HG2 -0.00 -0.05 0.02 -0.04 1.67 1.60 3h0kB1 ARG 143 HG3 -0.01 0.22 -0.03 -0.04 1.67 1.81 3h0kB1 ARG 143 HD2 -0.00 -0.01 -0.03 -0.04 3.22 3.13 3h0kB1 ARG 143 HD3 0.00 -0.01 0.00 -0.04 3.22 3.18 3h0kB1 ARG 144 H 0.04 0.49 -0.18 -0.55 8.46 8.26 3h0kB1 ARG 144 HA 0.04 0.02 0.48 -0.75 4.34 4.13 3h0kB1 ASP 145 H 0.08 0.28 -0.44 -0.55 8.40 7.78 3h0kB1 ASP 145 HA 0.05 0.04 0.80 -0.75 4.63 4.77 3h0kB1 ASP 145 HB2 0.11 0.18 0.25 -0.04 2.71 3.21 3h0kB1 ASP 145 HB3 0.06 -0.05 0.03 -0.04 2.70 2.70 3h0kB1 ARG 146 H 0.05 0.65 0.11 -0.55 8.46 8.72 3h0kB1 ARG 146 HA 0.03 -0.02 0.41 -0.75 4.34 4.00 3h0kB1 GLU 147 H 0.03 0.58 -0.32 -0.55 8.60 8.35 3h0kB1 GLU 147 HA 0.02 0.04 0.37 -0.75 4.29 3.97 3h0kB1 GLU 147 HB2 0.03 0.07 0.15 -0.04 2.09 2.30 3h0kB1 GLU 147 HB3 0.03 -0.03 -0.04 -0.04 1.99 1.90 3h0kB1 GLU 147 HG2 0.02 -0.02 0.01 -0.04 2.34 2.30 3h0kB1 GLU 147 HG3 0.02 0.01 0.02 -0.04 2.34 2.35 3h0kB1 GLU 148 H 0.03 0.39 -0.11 -0.55 8.60 8.37 3h0kB1 GLU 148 HA 0.03 -0.00 0.41 -0.75 4.29 3.97 3h0kB1 GLU 148 HB2 0.03 0.26 0.35 -0.04 2.09 2.69 3h0kB1 GLU 148 HB3 0.03 -0.01 0.22 -0.04 1.99 2.18 3h0kB1 GLU 148 HG2 0.03 -0.04 0.11 -0.04 2.34 2.39 3h0kB1 GLU 148 HG3 0.03 -0.08 0.06 -0.04 2.34 2.31 3h0kB1 LEU 149 H 0.03 0.75 -0.12 -0.55 8.37 8.48 3h0kB1 LEU 149 HA 0.02 -0.18 0.53 -0.75 4.35 3.96 3h0kB1 LEU 149 HB2 0.02 0.20 0.09 -0.04 1.64 1.91 3h0kB1 LEU 149 HB3 0.02 -0.05 0.07 -0.04 1.64 1.64 3h0kB1 LEU 149 HG 0.03 0.06 0.04 -0.04 1.64 1.72 3h0kB1 LEU 149 HD13 0.03 0.00 -0.09 -0.04 0.93 0.83 3h0kB1 LEU 149 HD23 0.02 -0.03 0.02 -0.04 0.89 0.86 3h0kB1 LYS 150 H 0.02 0.52 -0.17 -0.55 8.42 8.23 3h0kB1 LYS 150 HA 0.01 0.00 0.50 -0.75 4.32 4.08 3h0kB1 LEU 151 H 0.02 0.35 -0.55 -0.55 8.37 7.65 3h0kB1 LEU 151 HA 0.01 0.12 0.79 -0.75 4.35 4.51 3h0kB1 LEU 151 HB2 0.02 0.24 0.18 -0.04 1.64 2.04 3h0kB1 LEU 151 HB3 0.01 -0.14 0.11 -0.04 1.64 1.58 3h0kB1 LEU 151 HG 0.01 0.12 -0.06 -0.04 1.64 1.68 3h0kB1 LEU 151 HD13 0.02 -0.04 0.01 -0.04 0.93 0.89 3h0kB1 LEU 151 HD23 0.00 -0.01 -0.01 -0.04 0.89 0.83 3h0kB1 GLY 152 H 0.02 0.58 -0.16 -0.55 8.43 8.32 3h0kB1 GLY 152 HA2 0.01 0.05 0.40 -0.51 4.01 3.96 3h0kB1 GLY 152 HA3 0.01 0.01 0.43 -0.51 4.01 3.95 3h0kB1 ILE 153 H 0.02 0.24 0.06 -0.55 8.25 8.02 3h0kB1 ILE 153 HA 0.03 0.11 0.43 -0.75 4.18 3.99 3h0kB1 ILE 153 HB 0.03 0.13 0.16 -0.04 1.89 2.17 3h0kB1 ILE 153 HG12 0.04 -0.09 -0.12 -0.04 1.49 1.27 3h0kB1 ILE 153 HG13 0.04 0.05 0.09 -0.04 1.21 1.35 3h0kB1 ILE 153 HG23 0.03 -0.01 -0.16 -0.04 0.93 0.74 3h0kB1 ILE 153 HD13 0.04 -0.04 -0.02 -0.04 0.88 0.81 3h0kB1 GLY 154 H 0.02 0.13 -0.15 -0.55 8.43 7.89 3h0kB1 GLY 154 HA2 0.03 0.05 0.32 -0.51 4.01 3.90 3h0kB1 GLY 154 HA3 0.02 0.08 0.27 -0.51 4.01 3.88 3h0kB1 GLU 155 H 0.02 0.21 -0.26 -0.55 8.60 8.03 3h0kB1 GLU 155 HA 0.01 0.08 0.35 -0.75 4.29 3.98 3h0kB1 GLU 155 HB2 0.01 0.02 0.04 -0.04 2.09 2.12 3h0kB1 GLU 155 HB3 0.01 0.04 0.04 -0.04 1.99 2.04 3h0kB1 GLU 155 HG2 0.01 0.04 0.02 -0.04 2.34 2.37 3h0kB1 GLU 155 HG3 0.01 -0.13 0.09 -0.04 2.34 2.27 3h0kB1 VAL 156 H 0.03 0.29 -0.21 -0.55 8.24 7.79 3h0kB1 VAL 156 HA 0.03 0.04 0.41 -0.75 4.13 3.86 3h0kB1 VAL 156 HB 0.04 0.14 0.02 -0.04 2.12 2.28 3h0kB1 VAL 156 HG13 0.06 -0.00 -0.24 -0.04 0.97 0.75 3h0kB1 VAL 156 HG23 0.04 0.01 -0.37 -0.04 0.95 0.59 3h0kB1 ILE 157 H 0.03 0.61 -0.13 -0.55 8.25 8.22 3h0kB1 ILE 157 HA 0.04 0.01 0.20 -0.75 4.18 3.68 3h0kB1 ILE 157 HB 0.04 0.06 0.07 -0.04 1.89 2.01 3h0kB1 ILE 157 HG12 0.06 -0.02 -0.13 -0.04 1.49 1.35 3h0kB1 ILE 157 HG13 0.05 -0.03 -0.10 -0.04 1.21 1.08 3h0kB1 ILE 157 HG23 0.05 -0.01 -0.15 -0.04 0.93 0.78 3h0kB1 ILE 157 HD13 0.04 -0.02 -0.19 -0.04 0.88 0.68 3h0kB1 ALA 158 H 0.02 0.62 -0.07 -0.55 8.40 8.43 3h0kB1 ALA 158 HA 0.00 -0.02 0.38 -0.75 4.34 3.95 3h0kB1 ALA 158 HB3 0.01 -0.02 0.08 -0.04 1.41 1.44 3h0kB1 MET 159 H 0.01 0.59 -0.26 -0.55 8.47 8.27 3h0kB1 MET 159 HA -0.00 0.11 0.59 -0.75 4.52 4.47 3h0kB1 MET 159 HB2 0.01 -0.03 0.10 -0.04 2.15 2.20 3h0kB1 MET 159 HB3 0.00 -0.05 0.16 -0.04 2.03 2.09 3h0kB1 MET 159 HG2 0.01 0.09 0.02 -0.04 2.63 2.70 3h0kB1 MET 159 HG3 0.01 -0.12 -0.01 -0.04 2.56 2.40 3h0kB1 MET 159 HE3 -0.00 -0.01 0.00 -0.04 2.10 2.05 3h0kB1 ALA 160 H 0.01 0.42 -0.53 -0.55 8.40 7.76 3h0kB1 ALA 160 HA 0.03 -0.12 0.36 -0.75 4.34 3.86 3h0kB1 ALA 160 HB3 0.03 0.01 -0.08 -0.04 1.41 1.33 3h0kB1 ASP 161 H 0.05 0.28 0.36 -0.55 8.40 8.53 3h0kB1 ASP 161 HA -0.15 0.09 0.65 -0.75 4.63 4.47 3h0kB1 ASP 161 HB2 0.18 0.01 0.22 -0.04 2.71 3.08 3h0kB1 ASP 161 HB3 -0.21 -0.02 0.07 -0.04 2.70 2.50 3h0kB1 TYR 162 H 0.15 0.35 0.28 -0.55 8.29 8.52 3h0kB1 TYR 162 HA -0.01 0.21 0.86 -0.75 4.56 4.86 3h0kB1 TYR 162 HB2 -0.02 -0.09 0.11 -0.04 3.06 3.02 3h0kB1 TYR 162 HB3 -0.05 -0.02 0.01 -0.04 2.98 2.88 3h0kB1 TYR 162 HD2 0.01 -0.03 -0.05 -0.04 7.15 7.04 3h0kB1 TYR 162 HE2 -0.00 0.01 -0.07 -0.04 6.85 6.75 3h0kB1 ILE 163 H 0.07 0.27 0.03 -0.55 8.25 8.07 3h0kB1 ILE 163 HA 0.04 0.20 0.83 -0.75 4.18 4.50 3h0kB1 ILE 163 HB -0.00 -0.01 0.11 -0.04 1.89 1.95 3h0kB1 ILE 163 HG12 0.03 -0.02 -0.04 -0.04 1.49 1.42 3h0kB1 ILE 163 HG13 0.00 0.06 -0.41 -0.04 1.21 0.83 3h0kB1 ILE 163 HG23 0.01 -0.03 -0.25 -0.04 0.93 0.61 3h0kB1 ILE 163 HD13 -0.02 0.03 -0.10 -0.04 0.88 0.75 3h0kB1 ILE 164 H -0.02 0.37 0.14 -0.55 8.25 8.19 3h0kB1 ILE 164 HA 0.00 0.09 0.79 -0.75 4.18 4.32 3h0kB1 ILE 164 HB -0.12 -0.04 0.09 -0.04 1.89 1.77 3h0kB1 ILE 164 HG12 -0.15 0.11 -0.07 -0.04 1.49 1.33 3h0kB1 ILE 164 HG13 -0.11 -0.10 -0.10 -0.04 1.21 0.85 3h0kB1 ILE 164 HG23 0.01 0.00 -0.16 -0.04 0.93 0.74 3h0kB1 ILE 164 HD13 -0.58 -0.02 -0.06 -0.04 0.88 0.18 3h0kB1 THR 165 H 0.05 0.17 0.17 -0.55 8.28 8.12 3h0kB1 THR 165 HA 0.12 0.01 0.97 -0.75 4.39 4.74 3h0kB1 THR 165 HB 0.13 -0.03 0.03 -0.04 4.32 4.41 3h0kB1 THR 165 HG23 0.01 0.03 0.02 -0.04 1.22 1.24 3h0kB1 ASN 166 H 0.00 0.79 0.26 -0.55 8.53 9.03 3h0kB1 ASN 166 HA -0.11 0.17 0.92 -0.75 4.76 4.98 3h0kB1 ASN 166 HB2 -0.48 -0.07 -0.08 -0.04 2.88 2.21 3h0kB1 ASN 166 HB3 -0.26 0.10 0.21 -0.04 2.79 2.80 3h0kB1 ASN 166 HD21 -0.44 -0.14 -0.02 -0.04 7.03 6.39 3h0kB1 ASN 166 HD22 -0.40 0.46 0.16 -0.04 7.74 7.92 3h0kB1 ASP 167 H 0.01 0.14 -0.08 -0.55 8.40 7.92 3h0kB1 ASP 167 HA -0.03 0.12 0.81 -0.75 4.63 4.77 3h0kB1 ASP 167 HB2 0.02 0.09 0.03 -0.04 2.71 2.81 3h0kB1 ASP 167 HB3 0.00 -0.17 0.20 -0.04 2.70 2.69 3h0kB1 SER 168 H -0.00 0.05 0.10 -0.55 8.46 8.07 3h0kB1 SER 168 HA 0.01 0.02 0.23 -0.75 4.49 3.99 3h0kB1 SER 168 HB2 0.02 -0.03 0.12 -0.04 3.95 4.01 3h0kB1 SER 168 HB3 0.01 0.02 0.14 -0.04 3.93 4.05 3h0kB1 ASN 169 H 0.05 0.08 0.12 -0.55 8.53 8.23 3h0kB1 ASN 169 HA 0.09 -0.03 0.50 -0.75 4.76 4.57 3h0kB1 ASN 169 HB2 0.05 0.33 -0.22 -0.04 2.88 3.00 3h0kB1 ASN 169 HB3 0.07 -0.64 0.22 -0.04 2.79 2.40 3h0kB1 ASN 169 HD21 0.03 0.08 0.00 -0.04 7.03 7.10 3h0kB1 ASN 169 HD22 0.03 0.04 0.00 -0.04 7.74 7.77 3h0kB1 TYR 170 H 0.23 0.17 0.17 -0.55 8.29 8.31 3h0kB1 TYR 170 HA 0.23 0.17 0.60 -0.75 4.56 4.81 3h0kB1 TYR 170 HB2 0.07 0.03 0.14 -0.04 3.06 3.26 3h0kB1 TYR 170 HB3 0.07 0.01 0.03 -0.04 2.98 3.05 3h0kB1 TYR 170 HD2 0.13 0.01 -0.04 -0.04 7.15 7.20 3h0kB1 TYR 170 HE2 0.14 0.01 -0.02 -0.04 6.85 6.94 3h0kB1 GLU 171 H 0.15 0.03 -0.06 -0.55 8.60 8.18 3h0kB1 GLU 171 HA 0.04 0.14 0.44 -0.75 4.29 4.15 3h0kB1 GLU 172 H 0.06 0.06 -0.12 -0.55 8.60 8.06 3h0kB1 GLU 172 HA 0.01 0.07 0.49 -0.75 4.29 4.11 3h0kB1 GLU 172 HB2 0.05 0.05 0.16 -0.04 2.09 2.31 3h0kB1 GLU 172 HB3 0.05 0.07 -0.01 -0.04 1.99 2.06 3h0kB1 GLU 172 HG2 0.02 -0.06 -0.01 -0.04 2.34 2.25 3h0kB1 GLU 172 HG3 0.02 0.01 0.01 -0.04 2.34 2.35 3h0kB1 PHE 173 H 0.15 0.52 -0.19 -0.55 8.34 8.27 3h0kB1 PHE 173 HA -0.07 0.09 0.49 -0.75 4.62 4.38 3h0kB1 PHE 173 HB2 -0.03 0.19 0.15 -0.04 3.15 3.41 3h0kB1 PHE 173 HB3 -0.16 -0.10 0.23 -0.04 3.06 2.99 3h0kB1 PHE 173 HD2 -0.11 0.04 -0.01 -0.04 7.28 7.16 3h0kB1 PHE 173 HE2 0.01 -0.07 -0.16 -0.04 7.38 7.12 3h0kB1 PHE 173 HZ 0.03 -0.03 -0.11 -0.04 7.32 7.17 3h0kB1 LYS 174 H -0.23 0.93 -0.09 -0.55 8.42 8.48 3h0kB1 LYS 174 HA -0.47 -0.01 0.44 -0.75 4.32 3.52 3h0kB1 ARG 175 H -0.10 0.49 -0.16 -0.55 8.46 8.14 3h0kB1 ARG 175 HA -0.08 0.00 0.33 -0.75 4.34 3.84 3h0kB1 ARG 176 H -0.10 0.52 -0.20 -0.55 8.46 8.12 3h0kB1 ARG 176 HA -0.07 0.01 0.50 -0.75 4.34 4.03 3h0kB1 CYS 177 H -0.26 0.41 -0.27 -0.55 8.50 7.82 3h0kB1 CYS 177 HA -0.24 -0.02 0.46 -0.75 4.58 4.02 3h0kB1 CYS 177 HB2 -0.21 0.22 0.23 -0.04 2.97 3.17 3h0kB1 CYS 177 HB3 0.16 -0.07 -0.00 -0.04 2.97 3.02 3h0kB1 GLU 178 H -0.11 0.54 -0.03 -0.55 8.60 8.46 3h0kB1 GLU 178 HA -0.06 0.01 0.44 -0.75 4.29 3.93 3h0kB1 GLU 179 H -0.08 0.50 -0.12 -0.55 8.60 8.35 3h0kB1 GLU 179 HA -0.07 -0.01 0.32 -0.75 4.29 3.78 3h0kB1 VAL 180 H -0.14 0.39 -0.33 -0.55 8.24 7.61 3h0kB1 VAL 180 HA -0.41 0.03 0.32 -0.75 4.13 3.32 3h0kB1 VAL 180 HB -0.21 0.08 0.16 -0.04 2.12 2.11 3h0kB1 VAL 180 HG13 -0.64 -0.02 -0.14 -0.04 0.97 0.13 3h0kB1 VAL 180 HG23 -0.17 0.03 0.02 -0.04 0.95 0.79 3h0kB1 THR 181 H -0.06 0.61 0.07 -0.55 8.28 8.36 3h0kB1 THR 181 HA -0.09 -0.04 0.33 -0.75 4.39 3.83 3h0kB1 THR 181 HB -0.08 -0.04 -0.00 -0.04 4.32 4.16 3h0kB1 THR 181 HG23 0.08 0.18 0.02 -0.04 1.22 1.46 3h0kB1 ASP 182 H -0.10 0.63 -0.18 -0.55 8.40 8.20 3h0kB1 ASP 182 HA -0.08 -0.00 0.35 -0.75 4.63 4.15 3h0kB1 ASP 182 HB2 -0.07 0.09 0.06 -0.04 2.71 2.75 3h0kB1 ASP 182 HB3 -0.06 -0.02 -0.04 -0.04 2.70 2.54 3h0kB1 ARG 183 H -0.13 0.51 -0.02 -0.55 8.46 8.26 3h0kB1 ARG 183 HA -0.07 -0.05 0.42 -0.75 4.34 3.89 3h0kB1 VAL 184 H -0.27 0.73 -0.22 -0.55 8.24 7.93 3h0kB1 VAL 184 HA -0.35 -0.06 0.18 -0.75 4.13 3.15 3h0kB1 VAL 184 HB -0.34 0.00 -0.03 -0.04 2.12 1.71 3h0kB1 VAL 184 HG13 -0.19 0.07 -0.10 -0.04 0.97 0.71 3h0kB1 VAL 184 HG23 -0.64 -0.04 -0.08 -0.04 0.95 0.14 3h0kB1 LEU 185 H -0.14 0.58 -0.11 -0.55 8.37 8.15 3h0kB1 LEU 185 HA -0.10 0.01 0.08 -0.75 4.35 3.59 3h0kB1 LEU 185 HB2 -0.07 0.04 0.09 -0.04 1.64 1.65 3h0kB1 LEU 185 HB3 -0.06 -0.07 0.04 -0.04 1.64 1.51 3h0kB1 LEU 185 HG -0.10 0.46 -0.02 -0.04 1.64 1.93 3h0kB1 LEU 185 HD13 -0.07 -0.04 -0.08 -0.04 0.93 0.70 3h0kB1 LEU 185 HD23 -0.09 -0.04 -0.10 -0.04 0.89 0.62