============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. PHE 1 1.000 40.694 31.067 -2.455 -99.200 -91.000 PHE 25 1.000 19.897 10.297 8.996 -99.200 -91.000 PHE 32 1.000 29.839 15.088 14.973 -99.200 -91.000 TYR 34 0.840 33.116 7.979 6.709 -99.200 -91.000 TYR 63 0.840 25.153 12.344 8.958 -99.200 -91.000 TYR 101 0.840 6.501 16.095 6.380 -99.200 -91.000 HIS 107 0.900 27.952 28.156 3.201 -99.200 -91.000 TYR 111 0.840 22.405 31.175 16.381 -99.200 -91.000 TYR 119 0.840 14.823 29.944 13.132 -99.200 -91.000 HIS 136 0.900 30.488 30.633 27.267 -99.200 -91.000 TRP 153 1.040 15.017 21.753 23.649 -99.200 -91.000 TRP6 153 1.020 14.483 19.833 24.929 -99.200 -91.000 TYR 168 0.840 27.408 32.400 28.322 -99.200 -91.000 PHE 172 1.000 18.277 31.433 26.444 -99.200 -91.000 TYR 184 0.840 27.501 11.604 24.681 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dusA1 PHE 4 HA 0.01 -0.06 0.17 -0.75 4.62 3.99 1dusA1 PHE 4 HB2 0.01 0.02 0.08 -0.04 3.15 3.21 1dusA1 PHE 4 HB3 0.01 -0.02 0.06 -0.04 3.06 3.06 1dusA1 PHE 4 HD2 0.01 0.08 -0.20 -0.04 7.28 7.12 1dusA1 PHE 4 HE2 0.00 -0.02 -0.08 -0.04 7.38 7.24 1dusA1 PHE 4 HZ 0.00 -0.02 -0.04 -0.04 7.32 7.22 1dusA1 SER 5 H 0.20 0.11 0.13 -0.55 8.46 8.36 1dusA1 SER 5 HA -0.00 0.21 1.00 -0.75 4.49 4.94 1dusA1 SER 5 HB2 0.03 -0.01 0.06 -0.04 3.95 4.00 1dusA1 SER 5 HB3 0.04 0.02 0.01 -0.04 3.93 3.96 1dusA1 GLU 6 H 0.04 0.26 0.19 -0.55 8.60 8.54 1dusA1 GLU 6 HA 0.10 0.12 0.66 -0.75 4.29 4.41 1dusA1 GLU 6 HB2 0.23 0.10 -0.08 -0.04 2.09 2.30 1dusA1 GLU 6 HB3 0.15 -0.02 -0.15 -0.04 1.99 1.93 1dusA1 GLU 6 HG2 0.06 -0.05 -0.44 -0.04 2.34 1.87 1dusA1 GLU 6 HG3 0.07 0.04 -0.20 -0.04 2.34 2.21 1dusA1 LYS 7 H 0.04 0.19 0.07 -0.55 8.42 8.17 1dusA1 LYS 7 HA 0.01 0.18 0.95 -0.75 4.32 4.71 1dusA1 LYS 7 HB2 0.02 -0.03 0.18 -0.04 1.87 2.00 1dusA1 LYS 7 HB3 0.01 0.09 0.06 -0.04 1.79 1.91 1dusA1 LYS 7 HG2 0.01 0.03 -0.05 -0.04 1.46 1.41 1dusA1 LYS 7 HG3 0.02 -0.05 -0.08 -0.04 1.46 1.31 1dusA1 LYS 7 HD2 0.01 -0.00 0.00 -0.04 1.69 1.66 1dusA1 LYS 7 HD3 0.01 0.03 -0.00 -0.04 1.68 1.67 1dusA1 LYS 7 HE2 0.00 -0.01 -0.03 -0.04 2.99 2.91 1dusA1 LYS 7 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.92 1dusA1 PRO 8 HA 0.02 -0.01 0.35 -0.51 4.44 4.29 1dusA1 PRO 8 HB2 0.00 0.01 0.01 -0.04 2.28 2.26 1dusA1 PRO 8 HB3 0.01 0.01 0.10 -0.04 2.02 2.09 1dusA1 PRO 8 HG2 0.00 0.08 -0.01 -0.04 2.03 2.06 1dusA1 PRO 8 HG3 -0.00 -0.01 0.05 -0.04 2.03 2.02 1dusA1 PRO 8 HD2 0.00 0.08 0.29 -0.04 3.68 4.01 1dusA1 PRO 8 HD3 0.01 0.20 0.12 -0.04 3.65 3.94 1dusA1 THR 9 H 0.01 -0.01 0.20 -0.55 8.28 7.93 1dusA1 THR 9 HA 0.00 0.25 0.82 -0.75 4.39 4.71 1dusA1 THR 9 HB 0.00 0.03 0.09 -0.04 4.32 4.41 1dusA1 THR 9 HG23 0.01 0.01 0.01 -0.04 1.22 1.22 1dusA1 THR 10 H 0.00 -0.13 0.10 -0.55 8.28 7.70 1dusA1 THR 10 HA -0.00 0.04 0.44 -0.75 4.39 4.12 1dusA1 THR 10 HB -0.00 -0.04 0.12 -0.04 4.32 4.36 1dusA1 THR 10 HG23 -0.01 -0.03 -0.00 -0.04 1.22 1.15 1dusA1 LYS 11 H -0.01 0.04 0.16 -0.55 8.42 8.06 1dusA1 LYS 11 HA -0.01 0.14 0.50 -0.75 4.32 4.19 1dusA1 LYS 11 HB2 -0.01 -0.05 0.02 -0.04 1.87 1.78 1dusA1 LYS 11 HB3 -0.01 0.04 0.09 -0.04 1.79 1.86 1dusA1 LYS 11 HG2 -0.00 0.06 0.04 -0.04 1.46 1.52 1dusA1 LYS 11 HG3 -0.00 -0.01 0.08 -0.04 1.46 1.48 1dusA1 LYS 11 HD2 -0.00 -0.03 0.01 -0.04 1.69 1.62 1dusA1 LYS 11 HD3 -0.00 0.02 0.02 -0.04 1.68 1.68 1dusA1 LYS 11 HE2 -0.00 0.03 0.02 -0.04 2.99 2.99 1dusA1 LYS 11 HE3 -0.00 -0.01 0.02 -0.04 2.99 2.96 1dusA1 SER 12 H -0.01 0.23 0.17 -0.55 8.46 8.30 1dusA1 SER 12 HA -0.05 0.14 0.80 -0.75 4.49 4.63 1dusA1 SER 12 HB2 -0.02 0.03 0.01 -0.04 3.95 3.93 1dusA1 SER 12 HB3 -0.04 -0.05 -0.04 -0.04 3.93 3.76 1dusA1 ASP 13 H -0.12 0.07 0.16 -0.55 8.40 7.96 1dusA1 ASP 13 HA -0.02 0.19 0.72 -0.75 4.63 4.77 1dusA1 ASP 13 HB2 -0.37 -0.17 0.15 -0.04 2.71 2.28 1dusA1 ASP 13 HB3 -0.01 0.11 0.01 -0.04 2.70 2.76 1dusA1 VAL 14 H 0.05 0.25 0.21 -0.55 8.24 8.21 1dusA1 VAL 14 HA 0.13 0.28 1.14 -0.75 4.13 4.93 1dusA1 VAL 14 HB 0.03 -0.00 0.09 -0.04 2.12 2.19 1dusA1 VAL 14 HG13 0.02 0.02 -0.14 -0.04 0.97 0.83 1dusA1 VAL 14 HG23 0.02 0.01 -0.22 -0.04 0.95 0.71 1dusA1 LYS 15 H 0.12 0.53 0.21 -0.55 8.42 8.73 1dusA1 LYS 15 HA -0.01 0.18 0.83 -0.75 4.32 4.58 1dusA1 LYS 15 HB2 -0.31 -0.17 -0.01 -0.04 1.87 1.34 1dusA1 LYS 15 HB3 -0.20 0.12 -0.06 -0.04 1.79 1.61 1dusA1 LYS 15 HG2 -0.05 0.09 0.03 -0.04 1.46 1.49 1dusA1 LYS 15 HG3 0.07 -0.07 -0.35 -0.04 1.46 1.07 1dusA1 LYS 15 HD2 -1.02 -0.08 -0.15 -0.04 1.69 0.40 1dusA1 LYS 15 HD3 -0.30 0.09 -0.03 -0.04 1.68 1.40 1dusA1 LYS 15 HE2 -0.06 0.03 -0.03 -0.04 2.99 2.89 1dusA1 LYS 15 HE3 0.03 -0.05 -0.09 -0.04 2.99 2.84 1dusA1 ILE 16 H -0.04 0.18 0.14 -0.55 8.25 7.99 1dusA1 ILE 16 HA -0.05 0.22 0.95 -0.75 4.18 4.53 1dusA1 ILE 16 HB -0.03 -0.01 0.10 -0.04 1.89 1.91 1dusA1 ILE 16 HG12 -0.02 -0.02 -0.06 -0.04 1.49 1.34 1dusA1 ILE 16 HG13 -0.02 -0.05 -0.05 -0.04 1.21 1.05 1dusA1 ILE 16 HG23 -0.03 0.01 -0.23 -0.04 0.93 0.63 1dusA1 ILE 16 HD13 -0.02 0.02 -0.06 -0.04 0.88 0.78 1dusA1 VAL 17 H -0.03 0.78 0.34 -0.55 8.24 8.79 1dusA1 VAL 17 HA -0.03 0.18 0.90 -0.75 4.13 4.43 1dusA1 VAL 17 HB -0.01 -0.02 -0.05 -0.04 2.12 2.00 1dusA1 VAL 17 HG13 -0.00 -0.01 -0.23 -0.04 0.97 0.69 1dusA1 VAL 17 HG23 -0.14 0.02 -0.45 -0.04 0.95 0.34 1dusA1 GLU 18 H 0.01 0.21 0.19 -0.55 8.60 8.45 1dusA1 GLU 18 HA 0.03 0.30 1.16 -0.75 4.29 5.02 1dusA1 GLU 18 HB2 -0.01 -0.07 0.08 -0.04 2.09 2.04 1dusA1 GLU 18 HB3 -0.01 0.10 0.07 -0.04 1.99 2.11 1dusA1 GLU 18 HG2 -0.05 0.09 -0.01 -0.04 2.34 2.33 1dusA1 GLU 18 HG3 -0.03 -0.12 -0.25 -0.04 2.34 1.91 1dusA1 ASP 19 H 0.07 0.64 0.28 -0.55 8.40 8.84 1dusA1 ASP 19 HA 0.03 0.11 0.41 -0.75 4.63 4.42 1dusA1 ASP 19 HB2 0.11 -0.06 -0.35 -0.04 2.71 2.36 1dusA1 ASP 19 HB3 0.11 0.01 -0.17 -0.04 2.70 2.61 1dusA1 ILE 20 H 0.03 0.19 0.12 -0.55 8.25 8.03 1dusA1 ILE 20 HA 0.02 0.51 1.02 -0.75 4.18 4.98 1dusA1 ILE 20 HB 0.01 -0.05 0.09 -0.04 1.89 1.89 1dusA1 ILE 20 HG12 0.00 0.10 -0.20 -0.04 1.49 1.35 1dusA1 ILE 20 HG13 0.01 -0.12 -0.29 -0.04 1.21 0.77 1dusA1 ILE 20 HG23 0.00 -0.01 -0.31 -0.04 0.93 0.57 1dusA1 ILE 20 HD13 -0.00 0.01 -0.10 -0.04 0.88 0.74 1dusA1 LEU 21 H 0.03 0.70 0.22 -0.55 8.37 8.77 1dusA1 LEU 21 HA 0.01 0.11 0.85 -0.75 4.35 4.56 1dusA1 LEU 21 HB2 0.06 0.07 -0.02 -0.04 1.64 1.71 1dusA1 LEU 21 HB3 0.01 0.05 -0.08 -0.04 1.64 1.59 1dusA1 LEU 21 HG 0.09 -0.09 -0.53 -0.04 1.64 1.06 1dusA1 LEU 21 HD13 0.10 -0.00 -0.19 -0.04 0.93 0.80 1dusA1 LEU 21 HD23 0.00 0.05 -0.09 -0.04 0.89 0.81 1dusA1 ARG 22 H -0.01 0.18 0.08 -0.55 8.46 8.16 1dusA1 ARG 22 HA -0.02 0.08 0.31 -0.75 4.34 3.95 1dusA1 ARG 22 HB2 -0.02 0.15 -0.12 -0.04 1.90 1.86 1dusA1 ARG 22 HB3 -0.03 0.04 0.20 -0.04 1.80 1.97 1dusA1 ARG 22 HG2 -0.04 0.09 0.05 -0.04 1.67 1.73 1dusA1 ARG 22 HG3 -0.03 -0.20 -0.21 -0.04 1.67 1.18 1dusA1 ARG 22 HD2 -0.07 0.13 -0.08 -0.04 3.22 3.16 1dusA1 ARG 22 HD3 -0.05 0.11 -0.13 -0.04 3.22 3.11 1dusA1 GLY 23 H -0.01 -0.02 -0.48 -0.55 8.43 7.37 1dusA1 GLY 23 HA2 -0.00 -0.05 0.15 -0.51 4.01 3.59 1dusA1 GLY 23 HA3 -0.01 0.11 0.38 -0.51 4.01 3.99 1dusA1 LYS 24 H -0.00 0.66 -0.39 -0.55 8.42 8.14 1dusA1 LYS 24 HA -0.01 0.14 0.82 -0.75 4.32 4.51 1dusA1 LYS 24 HB2 -0.01 -0.03 0.02 -0.04 1.87 1.80 1dusA1 LYS 24 HB3 -0.02 0.00 -0.02 -0.04 1.79 1.70 1dusA1 LYS 24 HG2 -0.02 -0.03 -0.13 -0.04 1.46 1.24 1dusA1 LYS 24 HG3 -0.02 0.15 -0.14 -0.04 1.46 1.41 1dusA1 LYS 24 HD2 -0.03 0.00 0.00 -0.04 1.69 1.62 1dusA1 LYS 24 HD3 -0.05 -0.05 -0.04 -0.04 1.68 1.49 1dusA1 LYS 24 HE2 -0.04 -0.06 -0.03 -0.04 2.99 2.82 1dusA1 LYS 24 HE3 -0.04 0.02 0.04 -0.04 2.99 2.97 1dusA1 LYS 25 H -0.02 0.20 0.13 -0.55 8.42 8.18 1dusA1 LYS 25 HA -0.01 0.11 0.72 -0.75 4.32 4.39 1dusA1 LYS 25 HB2 -0.02 0.01 0.21 -0.04 1.87 2.02 1dusA1 LYS 25 HB3 -0.03 0.01 0.02 -0.04 1.79 1.75 1dusA1 LYS 25 HG2 -0.01 -0.02 -0.01 -0.04 1.46 1.38 1dusA1 LYS 25 HG3 -0.01 -0.02 -0.07 -0.04 1.46 1.32 1dusA1 LYS 25 HD2 -0.01 -0.08 -0.18 -0.04 1.69 1.38 1dusA1 LYS 25 HD3 -0.01 0.02 0.07 -0.04 1.68 1.72 1dusA1 LYS 25 HE2 -0.01 -0.03 -0.02 -0.04 2.99 2.89 1dusA1 LYS 25 HE3 -0.01 -0.05 -0.09 -0.04 2.99 2.80 1dusA1 LEU 26 H -0.02 0.59 0.35 -0.55 8.37 8.75 1dusA1 LEU 26 HA -0.18 0.25 0.90 -0.75 4.35 4.57 1dusA1 LEU 26 HB2 0.00 -0.10 -0.09 -0.04 1.64 1.41 1dusA1 LEU 26 HB3 -0.49 0.01 -0.05 -0.04 1.64 1.07 1dusA1 LEU 26 HG -0.01 -0.00 -0.45 -0.04 1.64 1.13 1dusA1 LEU 26 HD13 0.13 -0.01 -0.16 -0.04 0.93 0.85 1dusA1 LEU 26 HD23 -0.08 0.06 -0.23 -0.04 0.89 0.60 1dusA1 LYS 27 H -0.50 0.30 0.12 -0.55 8.42 7.80 1dusA1 LYS 27 HA -0.15 0.21 1.02 -0.75 4.32 4.65 1dusA1 LYS 27 HB2 -0.12 0.03 -0.17 -0.04 1.87 1.57 1dusA1 LYS 27 HB3 -0.17 0.05 0.00 -0.04 1.79 1.63 1dusA1 LYS 27 HG2 -0.08 -0.05 -0.24 -0.04 1.46 1.04 1dusA1 LYS 27 HG3 -0.06 -0.02 -0.12 -0.04 1.46 1.22 1dusA1 LYS 27 HD2 -0.07 0.02 -0.08 -0.04 1.69 1.52 1dusA1 LYS 27 HD3 -0.05 -0.06 -0.11 -0.04 1.68 1.42 1dusA1 LYS 27 HE2 -0.05 -0.03 -0.09 -0.04 2.99 2.79 1dusA1 LYS 27 HE3 -0.07 0.09 -0.06 -0.04 2.99 2.91 1dusA1 PHE 28 H 0.04 0.80 0.32 -0.55 8.34 8.95 1dusA1 PHE 28 HA -0.03 0.23 1.05 -0.75 4.62 5.11 1dusA1 PHE 28 HB2 -0.18 -0.08 -0.06 -0.04 3.15 2.78 1dusA1 PHE 28 HB3 -0.19 0.08 -0.14 -0.04 3.06 2.76 1dusA1 PHE 28 HD2 0.10 0.08 -0.24 -0.04 7.28 7.19 1dusA1 PHE 28 HE2 0.05 0.02 -0.31 -0.04 7.38 7.11 1dusA1 PHE 28 HZ 0.03 0.07 -0.18 -0.04 7.32 7.19 1dusA1 LYS 29 H 0.04 0.22 0.14 -0.55 8.42 8.26 1dusA1 LYS 29 HA -0.05 0.06 0.69 -0.75 4.32 4.27 1dusA1 LYS 29 HB2 -0.01 0.03 0.05 -0.04 1.87 1.90 1dusA1 LYS 29 HB3 0.01 0.02 0.14 -0.04 1.79 1.93 1dusA1 LYS 29 HG2 -0.00 0.00 -0.22 -0.04 1.46 1.20 1dusA1 LYS 29 HG3 -0.01 -0.02 -0.03 -0.04 1.46 1.36 1dusA1 LYS 29 HD2 0.01 0.03 -0.04 -0.04 1.69 1.64 1dusA1 LYS 29 HD3 0.02 -0.02 -0.06 -0.04 1.68 1.58 1dusA1 LYS 29 HE2 0.01 -0.03 -0.09 -0.04 2.99 2.83 1dusA1 LYS 29 HE3 0.01 -0.00 -0.06 -0.04 2.99 2.89 1dusA1 THR 30 H -0.10 0.59 0.33 -0.55 8.28 8.55 1dusA1 THR 30 HA -0.31 0.18 0.88 -0.75 4.39 4.38 1dusA1 THR 30 HB -0.13 0.02 0.09 -0.04 4.32 4.27 1dusA1 THR 30 HG23 -0.95 0.05 -0.18 -0.04 1.22 0.10 1dusA1 ASP 31 H 0.15 0.29 0.16 -0.55 8.40 8.44 1dusA1 ASP 31 HA 0.04 0.44 1.02 -0.75 4.63 5.38 1dusA1 ASP 31 HB2 0.03 0.11 -0.34 -0.04 2.71 2.47 1dusA1 ASP 31 HB3 0.05 -0.06 -0.07 -0.04 2.70 2.57 1dusA1 SER 32 H -0.43 0.54 0.29 -0.55 8.46 8.31 1dusA1 SER 32 HA -0.66 0.10 0.46 -0.75 4.49 3.63 1dusA1 SER 32 HB2 -0.40 0.05 0.15 -0.04 3.95 3.70 1dusA1 SER 32 HB3 -1.06 0.03 0.13 -0.04 3.93 2.99 1dusA1 GLY 33 H -0.09 0.03 -0.45 -0.55 8.43 7.37 1dusA1 GLY 33 HA2 -0.03 0.21 0.74 -0.51 4.01 4.42 1dusA1 GLY 33 HA3 -0.03 -0.01 0.29 -0.51 4.01 3.75 1dusA1 VAL 34 H 0.03 0.57 -0.27 -0.55 8.24 8.01 1dusA1 VAL 34 HA 0.09 0.08 0.81 -0.75 4.13 4.35 1dusA1 VAL 34 HB 0.16 0.03 0.04 -0.04 2.12 2.31 1dusA1 VAL 34 HG13 0.18 0.05 -0.00 -0.04 0.97 1.16 1dusA1 VAL 34 HG23 0.07 -0.02 -0.32 -0.04 0.95 0.64 1dusA1 PHE 35 H 0.22 0.05 0.14 -0.55 8.34 8.19 1dusA1 PHE 35 HA 0.04 0.04 0.46 -0.75 4.62 4.41 1dusA1 PHE 35 HB2 -0.02 0.01 0.17 -0.04 3.15 3.27 1dusA1 PHE 35 HB3 -0.06 -0.04 0.13 -0.04 3.06 3.06 1dusA1 PHE 35 HD2 -0.06 0.00 0.03 -0.04 7.28 7.21 1dusA1 PHE 35 HE2 -0.03 -0.02 0.03 -0.04 7.38 7.32 1dusA1 PHE 35 HZ 0.00 -0.05 0.03 -0.04 7.32 7.26 1dusA1 SER 36 H -0.63 0.09 0.20 -0.55 8.46 7.58 1dusA1 SER 36 HA -0.44 0.03 0.35 -0.75 4.49 3.67 1dusA1 SER 36 HB2 -1.38 -0.12 -0.12 -0.04 3.95 2.29 1dusA1 SER 36 HB3 -0.27 0.11 0.14 -0.04 3.93 3.88 1dusA1 TYR 37 H 0.08 0.07 -0.02 -0.55 8.29 7.88 1dusA1 TYR 37 HA -0.03 -0.04 0.35 -0.75 4.56 4.09 1dusA1 TYR 37 HB2 -0.01 0.25 -0.04 -0.04 3.06 3.22 1dusA1 TYR 37 HB3 -0.03 -0.04 0.09 -0.04 2.98 2.96 1dusA1 TYR 37 HD2 -0.03 -0.04 -0.27 -0.04 7.15 6.77 1dusA1 TYR 37 HE2 -0.02 -0.00 -0.28 -0.04 6.85 6.51 1dusA1 GLY 38 H -0.29 0.10 0.07 -0.55 8.43 7.76 1dusA1 GLY 38 HA2 -0.39 -0.00 0.23 -0.51 4.01 3.34 1dusA1 GLY 38 HA3 -0.52 0.10 0.32 -0.51 4.01 3.40 1dusA1 LYS 39 H -0.11 0.46 -0.36 -0.55 8.42 7.85 1dusA1 LYS 39 HA -0.07 0.06 0.30 -0.75 4.32 3.87 1dusA1 LYS 39 HB2 -0.06 -0.00 0.02 -0.04 1.87 1.79 1dusA1 LYS 39 HB3 -0.09 0.19 -0.16 -0.04 1.79 1.70 1dusA1 LYS 39 HG2 -0.10 0.03 -0.33 -0.04 1.46 1.02 1dusA1 LYS 39 HG3 -0.09 -0.08 -0.57 -0.04 1.46 0.68 1dusA1 LYS 39 HD2 -0.05 0.01 -0.13 -0.04 1.69 1.48 1dusA1 LYS 39 HD3 -0.06 0.06 -0.13 -0.04 1.68 1.51 1dusA1 LYS 39 HE2 -0.06 0.03 -0.11 -0.04 2.99 2.81 1dusA1 LYS 39 HE3 -0.06 -0.12 -0.11 -0.04 2.99 2.66 1dusA1 VAL 40 H -0.03 0.19 0.02 -0.55 8.24 7.87 1dusA1 VAL 40 HA -0.04 0.08 0.64 -0.75 4.13 4.06 1dusA1 VAL 40 HB -0.03 0.02 0.02 -0.04 2.12 2.10 1dusA1 VAL 40 HG13 -0.10 0.02 -0.19 -0.04 0.97 0.66 1dusA1 VAL 40 HG23 -0.03 0.01 -0.18 -0.04 0.95 0.72 1dusA1 ASP 41 H -0.13 0.14 0.12 -0.55 8.40 7.98 1dusA1 ASP 41 HA -0.09 0.09 0.35 -0.75 4.63 4.22 1dusA1 ASP 41 HB2 -0.23 0.11 0.12 -0.04 2.71 2.67 1dusA1 ASP 41 HB3 -0.00 -0.03 0.13 -0.04 2.70 2.75 1dusA1 LYS 42 H -0.07 0.18 0.16 -0.55 8.42 8.13 1dusA1 LYS 42 HA -0.14 0.16 0.38 -0.75 4.32 3.97 1dusA1 LYS 42 HB2 -0.18 -0.05 0.13 -0.04 1.87 1.72 1dusA1 LYS 42 HB3 -0.26 0.06 -0.00 -0.04 1.79 1.55 1dusA1 LYS 42 HG2 -0.06 0.06 0.05 -0.04 1.46 1.47 1dusA1 LYS 42 HG3 -0.03 -0.01 0.09 -0.04 1.46 1.47 1dusA1 LYS 42 HD2 0.07 -0.00 0.03 -0.04 1.69 1.74 1dusA1 LYS 42 HD3 0.01 0.02 0.01 -0.04 1.68 1.68 1dusA1 LYS 42 HE2 -0.00 0.02 0.01 -0.04 2.99 2.97 1dusA1 LYS 42 HE3 0.00 0.01 0.01 -0.04 2.99 2.97 1dusA1 GLY 43 H -0.31 0.08 -0.14 -0.55 8.43 7.51 1dusA1 GLY 43 HA2 -0.65 0.11 0.34 -0.51 4.01 3.30 1dusA1 GLY 43 HA3 -0.20 0.06 0.20 -0.51 4.01 3.56 1dusA1 THR 44 H -0.05 0.01 -0.33 -0.55 8.28 7.37 1dusA1 THR 44 HA -0.03 0.08 0.33 -0.75 4.39 4.00 1dusA1 THR 44 HB -0.07 0.10 0.02 -0.04 4.32 4.33 1dusA1 THR 44 HG23 -0.09 0.01 -0.14 -0.04 1.22 0.95 1dusA1 LYS 45 H -0.10 0.54 -0.28 -0.55 8.42 8.02 1dusA1 LYS 45 HA -0.05 0.02 0.30 -0.75 4.32 3.83 1dusA1 LYS 45 HB2 -0.09 0.08 0.03 -0.04 1.87 1.85 1dusA1 LYS 45 HB3 -0.05 0.00 -0.03 -0.04 1.79 1.68 1dusA1 LYS 45 HG2 -0.05 -0.09 -0.15 -0.04 1.46 1.13 1dusA1 LYS 45 HG3 -0.08 0.52 -0.15 -0.04 1.46 1.70 1dusA1 LYS 45 HD2 -0.05 0.19 -0.22 -0.04 1.69 1.57 1dusA1 LYS 45 HD3 -0.06 -0.06 -0.11 -0.04 1.68 1.41 1dusA1 LYS 45 HE2 -0.02 0.02 -0.03 -0.04 2.99 2.91 1dusA1 LYS 45 HE3 -0.01 -0.03 -0.07 -0.04 2.99 2.84 1dusA1 ILE 46 H -0.12 0.46 -0.22 -0.55 8.25 7.82 1dusA1 ILE 46 HA -0.03 0.04 0.38 -0.75 4.18 3.82 1dusA1 ILE 46 HB -0.10 0.04 0.09 -0.04 1.89 1.87 1dusA1 ILE 46 HG12 -0.04 -0.02 -0.04 -0.04 1.49 1.34 1dusA1 ILE 46 HG13 -0.14 0.14 0.03 -0.04 1.21 1.20 1dusA1 ILE 46 HG23 0.03 -0.01 -0.20 -0.04 0.93 0.71 1dusA1 ILE 46 HD13 -0.14 -0.05 -0.11 -0.04 0.88 0.54 1dusA1 LEU 47 H -0.03 0.54 -0.18 -0.55 8.37 8.15 1dusA1 LEU 47 HA 0.06 0.01 0.25 -0.75 4.35 3.92 1dusA1 LEU 47 HB2 0.03 -0.04 -0.00 -0.04 1.64 1.59 1dusA1 LEU 47 HB3 -0.02 0.06 0.08 -0.04 1.64 1.72 1dusA1 LEU 47 HG -0.02 0.03 -0.35 -0.04 1.64 1.26 1dusA1 LEU 47 HD13 0.19 -0.00 -0.22 -0.04 0.93 0.85 1dusA1 LEU 47 HD23 0.03 -0.03 -0.24 -0.04 0.89 0.61 1dusA1 VAL 48 H -0.05 0.61 -0.15 -0.55 8.24 8.10 1dusA1 VAL 48 HA -0.10 0.03 0.29 -0.75 4.13 3.59 1dusA1 VAL 48 HB -0.05 0.03 0.01 -0.04 2.12 2.08 1dusA1 VAL 48 HG13 -0.04 -0.00 -0.22 -0.04 0.97 0.67 1dusA1 VAL 48 HG23 -0.06 0.01 -0.12 -0.04 0.95 0.74 1dusA1 GLU 49 H -0.04 0.43 -0.31 -0.55 8.60 8.14 1dusA1 GLU 49 HA -0.04 0.01 0.48 -0.75 4.29 3.99 1dusA1 GLU 49 HB2 -0.01 0.08 0.12 -0.04 2.09 2.23 1dusA1 GLU 49 HB3 -0.01 -0.04 0.03 -0.04 1.99 1.92 1dusA1 GLU 49 HG2 -0.02 0.17 0.09 -0.04 2.34 2.53 1dusA1 GLU 49 HG3 -0.02 -0.06 0.01 -0.04 2.34 2.23 1dusA1 ASN 50 H -0.02 0.34 -0.29 -0.55 8.53 8.01 1dusA1 ASN 50 HA 0.01 0.18 0.77 -0.75 4.76 4.97 1dusA1 ASN 50 HB2 0.11 0.04 0.01 -0.04 2.88 3.00 1dusA1 ASN 50 HB3 0.18 -0.07 -0.03 -0.04 2.79 2.83 1dusA1 ASN 50 HD21 0.03 -0.12 -0.08 -0.04 7.03 6.82 1dusA1 ASN 50 HD22 0.03 0.54 0.06 -0.04 7.74 8.32 1dusA1 VAL 51 H -0.21 0.32 -0.13 -0.55 8.24 7.67 1dusA1 VAL 51 HA -1.64 -0.03 0.36 -0.75 4.13 2.06 1dusA1 VAL 51 HB -0.59 -0.03 -0.02 -0.04 2.12 1.43 1dusA1 VAL 51 HG13 -0.29 0.02 -0.10 -0.04 0.97 0.55 1dusA1 VAL 51 HG23 -1.39 -0.01 -0.19 -0.04 0.95 -0.69 1dusA1 VAL 52 H -1.03 0.12 0.13 -0.55 8.24 6.92 1dusA1 VAL 52 HA -0.13 0.19 0.84 -0.75 4.13 4.27 1dusA1 VAL 52 HB 0.21 -0.05 0.12 -0.04 2.12 2.35 1dusA1 VAL 52 HG13 0.05 -0.01 -0.12 -0.04 0.97 0.85 1dusA1 VAL 52 HG23 0.12 0.04 -0.06 -0.04 0.95 1.00 1dusA1 VAL 53 H -0.10 0.27 0.11 -0.55 8.24 7.96 1dusA1 VAL 53 HA -0.06 0.17 0.89 -0.75 4.13 4.37 1dusA1 VAL 53 HB -0.06 0.02 -0.04 -0.04 2.12 1.99 1dusA1 VAL 53 HG13 -0.21 -0.01 -0.34 -0.04 0.97 0.38 1dusA1 VAL 53 HG23 -0.09 0.03 -0.18 -0.04 0.95 0.67 1dusA1 ASP 54 H -0.01 0.12 0.15 -0.55 8.40 8.12 1dusA1 ASP 54 HA 0.00 0.20 0.86 -0.75 4.63 4.93 1dusA1 ASP 54 HB2 0.02 0.08 -0.01 -0.04 2.71 2.76 1dusA1 ASP 54 HB3 0.02 -0.03 0.08 -0.04 2.70 2.72 1dusA1 LYS 55 H 0.01 0.13 0.18 -0.55 8.42 8.18 1dusA1 LYS 55 HA 0.01 0.46 0.38 -0.75 4.32 4.42 1dusA1 LYS 55 HB2 0.02 0.07 0.04 -0.04 1.87 1.96 1dusA1 LYS 55 HB3 0.01 0.01 0.14 -0.04 1.79 1.91 1dusA1 LYS 55 HG2 0.02 0.03 -0.33 -0.04 1.46 1.14 1dusA1 LYS 55 HG3 0.02 0.01 -0.03 -0.04 1.46 1.41 1dusA1 LYS 55 HD2 0.01 0.04 0.10 -0.04 1.69 1.81 1dusA1 LYS 55 HD3 0.01 -0.25 0.09 -0.04 1.68 1.50 1dusA1 LYS 55 HE2 0.01 -0.00 0.01 -0.04 2.99 2.97 1dusA1 LYS 55 HE3 0.01 0.00 -0.03 -0.04 2.99 2.94 1dusA1 ASP 56 H 0.02 -0.01 -0.37 -0.55 8.40 7.49 1dusA1 ASP 56 HA 0.02 0.26 0.83 -0.75 4.63 4.99 1dusA1 ASP 56 HB2 0.02 -0.03 0.02 -0.04 2.71 2.68 1dusA1 ASP 56 HB3 0.02 0.01 0.15 -0.04 2.70 2.84 1dusA1 ASP 57 H 0.02 0.53 -0.16 -0.55 8.40 8.24 1dusA1 ASP 57 HA 0.04 0.08 0.54 -0.75 4.63 4.54 1dusA1 ASP 57 HB2 0.01 0.13 0.14 -0.04 2.71 2.95 1dusA1 ASP 57 HB3 0.04 0.02 -0.14 -0.04 2.70 2.57 1dusA1 ASP 58 H 0.06 0.12 0.31 -0.55 8.40 8.34 1dusA1 ASP 58 HA 0.08 0.16 0.86 -0.75 4.63 4.98 1dusA1 ASP 58 HB2 0.04 -0.12 0.32 -0.04 2.71 2.90 1dusA1 ASP 58 HB3 0.06 0.09 0.08 -0.04 2.70 2.89 1dusA1 ILE 59 H 0.12 0.76 0.34 -0.55 8.25 8.91 1dusA1 ILE 59 HA 0.14 0.26 1.35 -0.75 4.18 5.17 1dusA1 ILE 59 HB -0.01 -0.01 -0.03 -0.04 1.89 1.80 1dusA1 ILE 59 HG12 0.02 0.23 0.10 -0.04 1.49 1.80 1dusA1 ILE 59 HG13 0.01 -0.14 -0.19 -0.04 1.21 0.85 1dusA1 ILE 59 HG23 0.01 0.01 -0.27 -0.04 0.93 0.64 1dusA1 ILE 59 HD13 -0.04 -0.00 -0.20 -0.04 0.88 0.59 1dusA1 LEU 60 H -0.07 0.58 0.34 -0.55 8.37 8.68 1dusA1 LEU 60 HA -0.18 0.26 0.97 -0.75 4.35 4.65 1dusA1 LEU 60 HB2 -1.46 0.06 -0.07 -0.04 1.64 0.12 1dusA1 LEU 60 HB3 -0.41 -0.01 0.21 -0.04 1.64 1.39 1dusA1 LEU 60 HG -0.15 -0.10 -0.38 -0.04 1.64 0.97 1dusA1 LEU 60 HD13 -0.18 0.05 -0.16 -0.04 0.93 0.59 1dusA1 LEU 60 HD23 -0.16 0.00 -0.11 -0.04 0.89 0.58 1dusA1 ASP 61 H -0.07 0.79 0.30 -0.55 8.40 8.88 1dusA1 ASP 61 HA -0.05 0.23 0.78 -0.75 4.63 4.83 1dusA1 ASP 61 HB2 -0.04 -0.03 -0.06 -0.04 2.71 2.54 1dusA1 ASP 61 HB3 -0.03 0.10 0.07 -0.04 2.70 2.80 1dusA1 LEU 62 H -0.05 0.47 0.16 -0.55 8.37 8.40 1dusA1 LEU 62 HA -0.10 0.16 0.71 -0.75 4.35 4.37 1dusA1 LEU 62 HB2 -0.10 0.05 -0.08 -0.04 1.64 1.47 1dusA1 LEU 62 HB3 -0.08 -0.00 0.03 -0.04 1.64 1.55 1dusA1 LEU 62 HG -0.20 -0.06 -0.25 -0.04 1.64 1.09 1dusA1 LEU 62 HD13 -0.40 -0.03 -0.19 -0.04 0.93 0.27 1dusA1 LEU 62 HD23 -0.31 -0.01 -0.10 -0.04 0.89 0.43 1dusA1 GLY 63 H -0.09 0.46 0.33 -0.55 8.43 8.59 1dusA1 GLY 63 HA2 -0.07 -0.16 0.56 -0.51 4.01 3.83 1dusA1 GLY 63 HA3 -0.10 0.03 0.63 -0.51 4.01 4.07 1dusA1 CYS 64 H -0.04 0.69 0.18 -0.55 8.50 8.78 1dusA1 CYS 64 HA -0.07 0.06 0.22 -0.75 4.58 4.03 1dusA1 CYS 64 HB2 -0.03 -0.20 -0.06 -0.04 2.97 2.65 1dusA1 CYS 64 HB3 -0.03 0.35 -0.03 -0.04 2.97 3.21 1dusA1 GLY 65 H -0.03 -0.00 -0.22 -0.55 8.43 7.63 1dusA1 GLY 65 HA2 0.02 -0.07 0.33 -0.51 4.01 3.78 1dusA1 GLY 65 HA3 -0.09 0.06 0.46 -0.51 4.01 3.93 1dusA1 TYR 66 H -0.48 0.15 0.17 -0.55 8.29 7.58 1dusA1 TYR 66 HA 0.04 0.22 0.58 -0.75 4.56 4.66 1dusA1 TYR 66 HB2 0.08 0.16 0.14 -0.04 3.06 3.39 1dusA1 TYR 66 HB3 0.04 -0.09 0.10 -0.04 2.98 2.99 1dusA1 TYR 66 HD2 -0.03 -0.03 -0.13 -0.04 7.15 6.92 1dusA1 TYR 66 HE2 -0.47 0.13 -0.09 -0.04 6.85 6.38 1dusA1 GLY 67 H -0.14 0.45 -0.46 -0.55 8.43 7.73 1dusA1 GLY 67 HA2 0.01 0.02 0.13 -0.51 4.01 3.66 1dusA1 GLY 67 HA3 0.13 0.25 0.57 -0.51 4.01 4.46 1dusA1 VAL 68 H -0.36 0.08 -0.08 -0.55 8.24 7.33 1dusA1 VAL 68 HA -0.12 0.13 0.11 -0.75 4.13 3.50 1dusA1 VAL 68 HB -0.29 -0.06 0.03 -0.04 2.12 1.76 1dusA1 VAL 68 HG13 -0.15 0.02 -0.30 -0.04 0.97 0.50 1dusA1 VAL 68 HG23 -0.89 -0.00 -0.08 -0.04 0.95 -0.07 1dusA1 ILE 69 H -0.10 0.08 -0.18 -0.55 8.25 7.51 1dusA1 ILE 69 HA -0.05 0.11 0.26 -0.75 4.18 3.74 1dusA1 ILE 69 HB -0.06 -0.01 -0.02 -0.04 1.89 1.75 1dusA1 ILE 69 HG12 -0.07 0.06 -0.11 -0.04 1.49 1.34 1dusA1 ILE 69 HG13 -0.09 -0.15 -0.04 -0.04 1.21 0.89 1dusA1 ILE 69 HG23 -0.07 0.03 -0.24 -0.04 0.93 0.62 1dusA1 ILE 69 HD13 -0.05 0.02 -0.15 -0.04 0.88 0.65 1dusA1 GLY 70 H -0.02 0.05 -0.23 -0.55 8.43 7.69 1dusA1 GLY 70 HA2 -0.02 0.07 0.23 -0.51 4.01 3.78 1dusA1 GLY 70 HA3 0.00 0.06 0.18 -0.51 4.01 3.74 1dusA1 ILE 71 H 0.08 0.53 -0.23 -0.55 8.25 8.08 1dusA1 ILE 71 HA 0.02 0.05 0.38 -0.75 4.18 3.87 1dusA1 ILE 71 HB 0.32 0.05 -0.04 -0.04 1.89 2.18 1dusA1 ILE 71 HG12 0.07 -0.01 -0.10 -0.04 1.49 1.41 1dusA1 ILE 71 HG13 0.11 -0.07 -0.05 -0.04 1.21 1.16 1dusA1 ILE 71 HG23 0.01 0.00 -0.20 -0.04 0.93 0.71 1dusA1 ILE 71 HD13 0.21 0.02 -0.18 -0.04 0.88 0.90 1dusA1 ALA 72 H 0.07 0.52 -0.19 -0.55 8.40 8.26 1dusA1 ALA 72 HA 0.02 0.04 0.30 -0.75 4.34 3.94 1dusA1 ALA 72 HB3 0.03 -0.02 -0.02 -0.04 1.41 1.35 1dusA1 LEU 73 H -0.04 0.27 -0.51 -0.55 8.37 7.55 1dusA1 LEU 73 HA -0.08 0.25 0.93 -0.75 4.35 4.69 1dusA1 LEU 73 HB2 -0.07 0.04 -0.08 -0.04 1.64 1.49 1dusA1 LEU 73 HB3 -0.09 -0.06 -0.07 -0.04 1.64 1.39 1dusA1 LEU 73 HG -0.08 0.00 -0.19 -0.04 1.64 1.33 1dusA1 LEU 73 HD13 -0.13 -0.04 -0.20 -0.04 0.93 0.52 1dusA1 LEU 73 HD23 -0.12 0.03 -0.15 -0.04 0.89 0.61 1dusA1 ALA 74 H -0.08 0.36 -0.13 -0.55 8.40 8.00 1dusA1 ALA 74 HA -0.08 -0.01 0.15 -0.75 4.34 3.64 1dusA1 ALA 74 HB3 -0.12 0.03 0.01 -0.04 1.41 1.29 1dusA1 ASP 75 H -0.30 0.16 -0.29 -0.55 8.40 7.43 1dusA1 ASP 75 HA -0.85 0.14 0.53 -0.75 4.63 3.69 1dusA1 ASP 75 HB2 -0.18 -0.02 0.09 -0.04 2.71 2.56 1dusA1 ASP 75 HB3 -0.63 -0.01 0.03 -0.04 2.70 2.05 1dusA1 GLU 76 H -0.12 0.50 -0.37 -0.55 8.60 8.06 1dusA1 GLU 76 HA -0.03 0.15 0.84 -0.75 4.29 4.50 1dusA1 GLU 76 HB2 -0.07 0.13 -0.00 -0.04 2.09 2.10 1dusA1 GLU 76 HB3 -0.04 -0.08 0.03 -0.04 1.99 1.85 1dusA1 GLU 76 HG2 -0.04 -0.02 -0.08 -0.04 2.34 2.16 1dusA1 GLU 76 HG3 -0.07 -0.05 -0.16 -0.04 2.34 2.02 1dusA1 VAL 77 H -0.04 0.28 -0.23 -0.55 8.24 7.70 1dusA1 VAL 77 HA 0.01 0.17 0.88 -0.75 4.13 4.42 1dusA1 VAL 77 HB 0.01 0.07 0.13 -0.04 2.12 2.29 1dusA1 VAL 77 HG13 -0.04 -0.01 -0.33 -0.04 0.97 0.56 1dusA1 VAL 77 HG23 -0.01 -0.00 -0.26 -0.04 0.95 0.63 1dusA1 LYS 78 H 0.03 0.36 0.12 -0.55 8.42 8.38 1dusA1 LYS 78 HA 0.05 0.11 0.70 -0.75 4.32 4.43 1dusA1 LYS 78 HB2 0.03 -0.03 0.05 -0.04 1.87 1.89 1dusA1 LYS 78 HB3 0.03 0.04 -0.27 -0.04 1.79 1.56 1dusA1 LYS 78 HG2 0.03 -0.03 -0.20 -0.04 1.46 1.21 1dusA1 LYS 78 HG3 0.03 -0.02 0.07 -0.04 1.46 1.49 1dusA1 LYS 78 HD2 0.02 -0.07 -0.01 -0.04 1.69 1.59 1dusA1 LYS 78 HD3 0.02 -0.03 0.03 -0.04 1.68 1.65 1dusA1 LYS 78 HE2 0.02 0.13 -0.16 -0.04 2.99 2.95 1dusA1 LYS 78 HE3 0.01 -0.06 -0.06 -0.04 2.99 2.84 1dusA1 SER 79 H 0.05 0.41 0.34 -0.55 8.46 8.72 1dusA1 SER 79 HA 0.07 0.31 0.73 -0.75 4.49 4.84 1dusA1 SER 79 HB2 0.06 0.02 0.11 -0.04 3.95 4.10 1dusA1 SER 79 HB3 0.05 0.04 -0.13 -0.04 3.93 3.84 1dusA1 THR 80 H 0.07 0.70 0.39 -0.55 8.28 8.89 1dusA1 THR 80 HA 0.06 0.17 1.01 -0.75 4.39 4.88 1dusA1 THR 80 HB 0.04 -0.03 0.12 -0.04 4.32 4.41 1dusA1 THR 80 HG23 0.01 -0.02 -0.08 -0.04 1.22 1.08 1dusA1 THR 81 H 0.05 0.65 0.31 -0.55 8.28 8.74 1dusA1 THR 81 HA 0.07 0.26 0.84 -0.75 4.39 4.81 1dusA1 THR 81 HB 0.05 0.02 0.15 -0.04 4.32 4.51 1dusA1 THR 81 HG23 0.08 0.00 -0.04 -0.04 1.22 1.22 1dusA1 ALA 83 HA 0.02 0.13 0.46 -0.75 4.34 4.20 1dusA1 ALA 83 HB3 -0.02 -0.02 -0.04 -0.04 1.41 1.28 1dusA1 ASP 84 H 0.04 0.53 0.39 -0.55 8.40 8.81 1dusA1 ASP 84 HA -0.02 0.03 0.78 -0.75 4.63 4.66 1dusA1 ASP 84 HB2 0.01 0.09 -0.20 -0.04 2.71 2.58 1dusA1 ASP 84 HB3 0.05 0.07 -0.02 -0.04 2.70 2.76 1dusA1 ILE 85 H 0.01 0.08 0.29 -0.55 8.25 8.07 1dusA1 ILE 85 HA 0.06 0.16 0.69 -0.75 4.18 4.33 1dusA1 ILE 85 HB -0.04 0.01 0.22 -0.04 1.89 2.05 1dusA1 ILE 85 HG12 0.06 0.00 0.07 -0.04 1.49 1.59 1dusA1 ILE 85 HG13 -0.09 0.01 -0.04 -0.04 1.21 1.04 1dusA1 ILE 85 HG23 0.00 -0.01 -0.01 -0.04 0.93 0.87 1dusA1 ILE 85 HD13 -0.04 -0.00 0.04 -0.04 0.88 0.84 1dusA1 ASN 86 H 0.05 -0.02 0.01 -0.55 8.53 8.03 1dusA1 ASN 86 HA 0.03 0.16 0.61 -0.75 4.76 4.82 1dusA1 ASN 86 HB2 0.03 0.07 0.18 -0.04 2.88 3.11 1dusA1 ASN 86 HB3 0.03 -0.07 0.23 -0.04 2.79 2.94 1dusA1 ASN 86 HD21 0.03 0.46 0.18 -0.04 7.03 7.66 1dusA1 ASN 86 HD22 0.04 -0.07 0.15 -0.04 7.74 7.82 1dusA1 ARG 87 H -0.06 0.28 0.23 -0.55 8.46 8.36 1dusA1 ARG 87 HA -0.17 0.11 0.36 -0.75 4.34 3.88 1dusA1 ARG 87 HB2 -0.10 -0.00 0.16 -0.04 1.90 1.92 1dusA1 ARG 87 HB3 -0.12 0.05 0.00 -0.04 1.80 1.69 1dusA1 ARG 87 HG2 -0.77 0.00 0.02 -0.04 1.67 0.88 1dusA1 ARG 87 HG3 -0.30 0.06 0.09 -0.04 1.67 1.48 1dusA1 ARG 87 HD2 -0.12 0.02 0.02 -0.04 3.22 3.09 1dusA1 ARG 87 HD3 -0.21 -0.01 0.02 -0.04 3.22 2.98 1dusA1 ARG 88 H -0.02 0.09 -0.16 -0.55 8.46 7.82 1dusA1 ARG 88 HA -0.00 0.16 0.44 -0.75 4.34 4.18 1dusA1 ARG 88 HB2 -0.00 0.07 0.05 -0.04 1.90 1.97 1dusA1 ARG 88 HB3 0.01 -0.02 -0.04 -0.04 1.80 1.72 1dusA1 ARG 88 HG2 0.01 -0.02 -0.12 -0.04 1.67 1.49 1dusA1 ARG 88 HG3 0.03 -0.02 -0.28 -0.04 1.67 1.35 1dusA1 ARG 88 HD2 0.01 -0.01 0.04 -0.04 3.22 3.22 1dusA1 ARG 88 HD3 -0.00 0.06 -0.03 -0.04 3.22 3.21 1dusA1 ALA 89 H 0.02 0.07 -0.35 -0.55 8.40 7.60 1dusA1 ALA 89 HA 0.09 0.03 0.25 -0.75 4.34 3.95 1dusA1 ALA 89 HB3 0.05 0.06 0.04 -0.04 1.41 1.51 1dusA1 ILE 90 H 0.02 0.38 -0.19 -0.55 8.25 7.90 1dusA1 ILE 90 HA 0.04 0.05 0.30 -0.75 4.18 3.81 1dusA1 ILE 90 HB -0.03 0.14 0.06 -0.04 1.89 2.03 1dusA1 ILE 90 HG12 0.03 0.14 -0.12 -0.04 1.49 1.50 1dusA1 ILE 90 HG13 0.03 -0.01 -0.15 -0.04 1.21 1.04 1dusA1 ILE 90 HG23 0.02 -0.00 -0.25 -0.04 0.93 0.66 1dusA1 ILE 90 HD13 0.07 -0.02 -0.14 -0.04 0.88 0.75 1dusA1 LYS 91 H 0.01 0.41 -0.32 -0.55 8.42 7.97 1dusA1 LYS 91 HA 0.02 0.04 0.38 -0.75 4.32 4.00 1dusA1 LYS 91 HB2 -0.00 0.07 0.14 -0.04 1.87 2.04 1dusA1 LYS 91 HB3 0.02 0.07 0.11 -0.04 1.79 1.96 1dusA1 LYS 91 HG2 0.02 -0.03 -0.11 -0.04 1.46 1.29 1dusA1 LYS 91 HG3 0.01 0.00 0.03 -0.04 1.46 1.46 1dusA1 LYS 91 HD2 0.00 -0.01 -0.01 -0.04 1.69 1.62 1dusA1 LYS 91 HD3 0.01 -0.02 -0.05 -0.04 1.68 1.57 1dusA1 LYS 91 HE2 0.01 0.00 -0.03 -0.04 2.99 2.92 1dusA1 LYS 91 HE3 0.00 0.01 -0.02 -0.04 2.99 2.94 1dusA1 LEU 92 H 0.06 0.48 -0.16 -0.55 8.37 8.19 1dusA1 LEU 92 HA 0.06 -0.00 0.41 -0.75 4.35 4.06 1dusA1 LEU 92 HB2 0.14 0.04 0.10 -0.04 1.64 1.89 1dusA1 LEU 92 HB3 0.12 0.11 0.04 -0.04 1.64 1.87 1dusA1 LEU 92 HG 0.06 0.20 0.01 -0.04 1.64 1.87 1dusA1 LEU 92 HD13 0.09 -0.04 -0.18 -0.04 0.93 0.75 1dusA1 LEU 92 HD23 0.03 -0.01 -0.14 -0.04 0.89 0.73 1dusA1 ALA 93 H 0.09 0.63 -0.14 -0.55 8.40 8.44 1dusA1 ALA 93 HA 0.15 0.27 0.36 -0.75 4.34 4.37 1dusA1 ALA 93 HB3 0.07 0.01 -0.10 -0.04 1.41 1.35 1dusA1 LYS 94 H 0.05 0.52 -0.21 -0.55 8.42 8.23 1dusA1 LYS 94 HA 0.05 0.03 0.43 -0.75 4.32 4.07 1dusA1 LYS 94 HB2 0.03 0.15 0.17 -0.04 1.87 2.18 1dusA1 LYS 94 HB3 0.03 -0.04 0.01 -0.04 1.79 1.75 1dusA1 LYS 94 HG2 0.04 -0.04 0.04 -0.04 1.46 1.46 1dusA1 LYS 94 HG3 0.04 0.10 0.06 -0.04 1.46 1.62 1dusA1 LYS 94 HD2 0.02 -0.02 -0.04 -0.04 1.69 1.61 1dusA1 LYS 94 HD3 0.03 -0.02 0.01 -0.04 1.68 1.66 1dusA1 LYS 94 HE2 0.03 0.04 0.05 -0.04 2.99 3.07 1dusA1 LYS 94 HE3 0.03 -0.05 -0.09 -0.04 2.99 2.84 1dusA1 GLU 95 H 0.05 0.52 -0.11 -0.55 8.60 8.51 1dusA1 GLU 95 HA 0.02 0.03 0.47 -0.75 4.29 4.05 1dusA1 GLU 95 HB2 0.04 0.09 0.16 -0.04 2.09 2.33 1dusA1 GLU 95 HB3 0.02 -0.07 0.03 -0.04 1.99 1.93 1dusA1 GLU 95 HG2 0.02 -0.04 0.03 -0.04 2.34 2.31 1dusA1 GLU 95 HG3 0.03 0.30 0.04 -0.04 2.34 2.67 1dusA1 ASN 96 H 0.08 0.66 -0.14 -0.55 8.53 8.58 1dusA1 ASN 96 HA 0.01 -0.05 0.56 -0.75 4.76 4.53 1dusA1 ASN 96 HB2 0.18 0.19 0.24 -0.04 2.88 3.45 1dusA1 ASN 96 HB3 0.17 -0.04 0.10 -0.04 2.79 2.98 1dusA1 ASN 96 HD21 0.17 0.20 0.15 -0.04 7.03 7.50 1dusA1 ASN 96 HD22 0.41 0.53 0.11 -0.04 7.74 8.75 1dusA1 ILE 97 H 0.05 0.46 -0.31 -0.55 8.25 7.90 1dusA1 ILE 97 HA 0.03 0.04 0.40 -0.75 4.18 3.90 1dusA1 ILE 97 HB 0.04 0.22 0.12 -0.04 1.89 2.23 1dusA1 ILE 97 HG12 0.05 -0.04 -0.07 -0.04 1.49 1.39 1dusA1 ILE 97 HG13 0.06 0.19 0.02 -0.04 1.21 1.44 1dusA1 ILE 97 HG23 0.05 -0.02 -0.23 -0.04 0.93 0.69 1dusA1 ILE 97 HD13 0.05 -0.02 -0.13 -0.04 0.88 0.74 1dusA1 LYS 98 H 0.02 0.36 -0.31 -0.55 8.42 7.93 1dusA1 LYS 98 HA 0.01 -0.02 0.45 -0.75 4.32 4.00 1dusA1 LYS 98 HB2 0.01 0.21 0.18 -0.04 1.87 2.22 1dusA1 LYS 98 HB3 0.00 -0.05 0.05 -0.04 1.79 1.75 1dusA1 LYS 98 HG2 0.02 -0.04 0.02 -0.04 1.46 1.41 1dusA1 LYS 98 HG3 0.02 0.17 0.09 -0.04 1.46 1.69 1dusA1 LYS 98 HD2 0.01 -0.01 0.03 -0.04 1.69 1.68 1dusA1 LYS 98 HD3 0.01 -0.03 0.02 -0.04 1.68 1.63 1dusA1 LYS 98 HE2 0.01 -0.03 -0.00 -0.04 2.99 2.92 1dusA1 LYS 98 HE3 0.01 0.00 0.00 -0.04 2.99 2.97 1dusA1 LEU 99 H -0.02 0.34 -0.06 -0.55 8.37 8.08 1dusA1 LEU 99 HA -0.04 0.02 0.41 -0.75 4.35 3.99 1dusA1 LEU 99 HB2 -0.09 0.16 0.13 -0.04 1.64 1.80 1dusA1 LEU 99 HB3 -0.09 -0.06 0.04 -0.04 1.64 1.49 1dusA1 LEU 99 HG -0.02 0.21 0.00 -0.04 1.64 1.79 1dusA1 LEU 99 HD13 -0.04 -0.04 -0.11 -0.04 0.93 0.70 1dusA1 LEU 99 HD23 -0.02 -0.02 -0.04 -0.04 0.89 0.76 1dusA1 ASN 100 H -0.05 0.28 -0.58 -0.55 8.53 7.63 1dusA1 ASN 100 HA -0.08 0.20 0.93 -0.75 4.76 5.06 1dusA1 ASN 100 HB2 -0.07 0.09 0.07 -0.04 2.88 2.93 1dusA1 ASN 100 HB3 -0.09 -0.00 0.13 -0.04 2.79 2.79 1dusA1 ASN 100 HD21 -0.58 0.27 0.11 -0.04 7.03 6.80 1dusA1 ASN 100 HD22 -0.17 0.43 0.09 -0.04 7.74 8.04 1dusA1 ASN 101 H -0.01 0.37 -0.24 -0.55 8.53 8.10 1dusA1 ASN 101 HA 0.02 -0.02 0.37 -0.75 4.76 4.37 1dusA1 ASN 101 HB2 0.02 0.18 -0.01 -0.04 2.88 3.03 1dusA1 ASN 101 HB3 0.03 -0.07 0.22 -0.04 2.79 2.92 1dusA1 ASN 101 HD21 -0.01 -0.03 -0.04 -0.04 7.03 6.91 1dusA1 ASN 101 HD22 -0.00 0.02 -0.06 -0.04 7.74 7.66 1dusA1 LEU 102 H 0.05 0.47 -0.05 -0.55 8.37 8.29 1dusA1 LEU 102 HA 0.31 0.22 0.81 -0.75 4.35 4.93 1dusA1 LEU 102 HB2 0.06 0.03 0.05 -0.04 1.64 1.74 1dusA1 LEU 102 HB3 0.11 -0.04 0.11 -0.04 1.64 1.77 1dusA1 LEU 102 HG -0.00 0.13 -0.27 -0.04 1.64 1.46 1dusA1 LEU 102 HD13 -0.04 0.01 0.01 -0.04 0.93 0.86 1dusA1 LEU 102 HD23 -0.16 0.01 -0.07 -0.04 0.89 0.64 1dusA1 ASP 103 H 0.06 0.09 -0.25 -0.55 8.40 7.75 1dusA1 ASP 103 HA 0.06 0.12 0.36 -0.75 4.63 4.42 1dusA1 ASP 103 HB2 0.02 -0.01 0.04 -0.04 2.71 2.71 1dusA1 ASP 103 HB3 0.01 0.03 0.03 -0.04 2.70 2.72 1dusA1 ASN 104 H -0.01 0.09 -0.52 -0.55 8.53 7.55 1dusA1 ASN 104 HA -0.11 0.12 0.62 -0.75 4.76 4.64 1dusA1 ASN 104 HB2 -0.37 0.04 -0.00 -0.04 2.88 2.52 1dusA1 ASN 104 HB3 -0.34 0.01 0.14 -0.04 2.79 2.56 1dusA1 ASN 104 HD21 -0.06 -0.04 -0.01 -0.04 7.03 6.88 1dusA1 ASN 104 HD22 -0.13 0.02 0.02 -0.04 7.74 7.61 1dusA1 TYR 105 H 0.11 0.39 -0.32 -0.55 8.29 7.92 1dusA1 TYR 105 HA 0.01 0.22 0.97 -0.75 4.56 5.01 1dusA1 TYR 105 HB2 0.01 0.02 -0.07 -0.04 3.06 2.98 1dusA1 TYR 105 HB3 0.01 0.08 -0.05 -0.04 2.98 2.98 1dusA1 TYR 105 HD2 0.00 0.07 -0.01 -0.04 7.15 7.17 1dusA1 TYR 105 HE2 -0.00 0.07 0.03 -0.04 6.85 6.91 1dusA1 ASP 106 H 0.15 0.28 0.12 -0.55 8.40 8.40 1dusA1 ASP 106 HA 0.06 0.07 0.57 -0.75 4.63 4.58 1dusA1 ASP 106 HB2 0.05 0.01 0.20 -0.04 2.71 2.94 1dusA1 ASP 106 HB3 0.07 0.18 0.45 -0.04 2.70 3.36 1dusA1 ILE 107 H 0.07 0.41 0.24 -0.55 8.25 8.43 1dusA1 ILE 107 HA 0.06 0.27 1.04 -0.75 4.18 4.80 1dusA1 ILE 107 HB 0.07 0.01 -0.00 -0.04 1.89 1.93 1dusA1 ILE 107 HG12 0.05 0.02 -0.21 -0.04 1.49 1.31 1dusA1 ILE 107 HG13 0.12 -0.08 -0.71 -0.04 1.21 0.50 1dusA1 ILE 107 HG23 0.05 -0.03 -0.19 -0.04 0.93 0.71 1dusA1 ILE 107 HD13 0.05 0.00 -0.12 -0.04 0.88 0.77 1dusA1 ARG 108 H 0.06 0.61 0.36 -0.55 8.46 8.93 1dusA1 ARG 108 HA 0.05 0.18 0.87 -0.75 4.34 4.68 1dusA1 ARG 108 HB2 0.05 -0.02 0.04 -0.04 1.90 1.93 1dusA1 ARG 108 HB3 0.05 0.05 -0.09 -0.04 1.80 1.77 1dusA1 ARG 108 HG2 0.08 0.13 0.07 -0.04 1.67 1.90 1dusA1 ARG 108 HG3 0.07 -0.12 -0.08 -0.04 1.67 1.50 1dusA1 ARG 108 HD2 0.06 -0.02 -0.10 -0.04 3.22 3.13 1dusA1 ARG 108 HD3 0.06 0.03 -0.08 -0.04 3.22 3.19 1dusA1 VAL 109 H 0.05 0.26 0.14 -0.55 8.24 8.14 1dusA1 VAL 109 HA 0.04 0.14 0.90 -0.75 4.13 4.46 1dusA1 VAL 109 HB 0.04 -0.00 0.09 -0.04 2.12 2.21 1dusA1 VAL 109 HG13 0.04 0.02 -0.07 -0.04 0.97 0.92 1dusA1 VAL 109 HG23 0.05 0.01 -0.27 -0.04 0.95 0.69 1dusA1 VAL 110 H 0.05 0.25 0.18 -0.55 8.24 8.17 1dusA1 VAL 110 HA 0.07 0.19 1.00 -0.75 4.13 4.63 1dusA1 VAL 110 HB 0.06 -0.02 -0.03 -0.04 2.12 2.09 1dusA1 VAL 110 HG13 0.06 0.04 -0.25 -0.04 0.97 0.78 1dusA1 VAL 110 HG23 0.06 0.01 -0.25 -0.04 0.95 0.73 1dusA1 HIS 111 H 0.15 0.18 0.15 -0.55 8.41 8.35 1dusA1 HIS 111 HA 0.01 0.19 0.68 -0.75 4.63 4.75 1dusA1 HIS 111 HB2 0.01 -0.02 0.09 -0.04 3.26 3.31 1dusA1 HIS 111 HB3 0.01 0.01 0.16 -0.04 3.20 3.34 1dusA1 HIS 111 HD2 -0.00 0.17 0.01 -0.04 6.97 7.10 1dusA1 HIS 111 HE1 -0.01 0.00 -0.01 -0.04 7.75 7.70 1dusA1 SER 112 H -0.03 0.54 0.11 -0.55 8.46 8.53 1dusA1 SER 112 HA -0.17 0.10 0.64 -0.75 4.49 4.30 1dusA1 SER 112 HB2 -0.01 0.12 -0.60 -0.04 3.95 3.43 1dusA1 SER 112 HB3 -0.03 0.01 -0.22 -0.04 3.93 3.65 1dusA1 ASP 113 H -0.12 0.21 0.00 -0.55 8.40 7.94 1dusA1 ASP 113 HA -0.09 0.03 0.65 -0.75 4.63 4.47 1dusA1 ASP 113 HB2 -0.10 0.05 0.09 -0.04 2.71 2.71 1dusA1 ASP 113 HB3 -0.06 0.00 0.18 -0.04 2.70 2.78 1dusA1 LEU 114 H -0.10 0.13 0.05 -0.55 8.37 7.90 1dusA1 LEU 114 HA -0.23 0.05 0.24 -0.75 4.35 3.66 1dusA1 LEU 114 HB2 -0.06 0.09 -0.20 -0.04 1.64 1.43 1dusA1 LEU 114 HB3 -0.16 -0.08 0.20 -0.04 1.64 1.56 1dusA1 LEU 114 HG -0.09 -0.04 -0.04 -0.04 1.64 1.43 1dusA1 LEU 114 HD13 -0.04 0.03 -0.05 -0.04 0.93 0.83 1dusA1 LEU 114 HD23 -0.20 0.01 0.01 -0.04 0.89 0.66 1dusA1 TYR 115 H 0.02 0.16 0.13 -0.55 8.29 8.05 1dusA1 TYR 115 HA -0.00 0.21 0.58 -0.75 4.56 4.59 1dusA1 TYR 115 HB2 0.02 0.02 -0.04 -0.04 3.06 3.02 1dusA1 TYR 115 HB3 0.04 0.06 -0.01 -0.04 2.98 3.02 1dusA1 TYR 115 HD2 0.01 0.00 -0.10 -0.04 7.15 7.02 1dusA1 TYR 115 HE2 0.01 0.05 -0.05 -0.04 6.85 6.82 1dusA1 GLU 116 H 0.04 0.43 -0.20 -0.55 8.60 8.33 1dusA1 GLU 116 HA 0.06 0.08 0.23 -0.75 4.29 3.91 1dusA1 GLU 116 HB2 -0.02 -0.09 0.11 -0.04 2.09 2.05 1dusA1 GLU 116 HB3 -0.00 0.03 -0.00 -0.04 1.99 1.97 1dusA1 GLU 116 HG2 0.03 0.02 0.06 -0.04 2.34 2.40 1dusA1 GLU 116 HG3 0.03 -0.01 0.11 -0.04 2.34 2.43 1dusA1 ASN 117 H 0.02 0.06 -0.37 -0.55 8.53 7.69 1dusA1 ASN 117 HA 0.03 0.23 0.88 -0.75 4.76 5.15 1dusA1 ASN 117 HB2 -0.03 -0.13 0.04 -0.04 2.88 2.72 1dusA1 ASN 117 HB3 0.01 0.08 -0.03 -0.04 2.79 2.81 1dusA1 ASN 117 HD21 0.04 -0.06 0.07 -0.04 7.03 7.03 1dusA1 ASN 117 HD22 0.03 0.31 0.12 -0.04 7.74 8.16 1dusA1 VAL 118 H 0.10 0.53 -0.21 -0.55 8.24 8.11 1dusA1 VAL 118 HA 0.12 0.21 0.91 -0.75 4.13 4.62 1dusA1 VAL 118 HB 0.21 0.03 0.10 -0.04 2.12 2.42 1dusA1 VAL 118 HG13 0.07 -0.02 -0.28 -0.04 0.97 0.69 1dusA1 VAL 118 HG23 0.16 -0.00 -0.11 -0.04 0.95 0.96 1dusA1 LYS 119 H 0.09 0.17 -0.20 -0.55 8.42 7.93 1dusA1 LYS 119 HA 0.12 0.29 0.63 -0.75 4.32 4.61 1dusA1 LYS 119 HB2 0.05 0.00 0.02 -0.04 1.87 1.90 1dusA1 LYS 119 HB3 0.04 0.03 0.14 -0.04 1.79 1.95 1dusA1 LYS 119 HG2 0.06 0.04 -0.10 -0.04 1.46 1.42 1dusA1 LYS 119 HG3 0.11 0.18 -0.10 -0.04 1.46 1.60 1dusA1 LYS 119 HD2 0.04 0.00 -0.05 -0.04 1.69 1.64 1dusA1 LYS 119 HD3 0.02 0.03 -0.05 -0.04 1.68 1.63 1dusA1 LYS 119 HE2 0.04 0.01 -0.14 -0.04 2.99 2.86 1dusA1 LYS 119 HE3 0.11 -0.09 -0.37 -0.04 2.99 2.60 1dusA1 ASP 120 H 0.08 0.08 -0.64 -0.55 8.40 7.37 1dusA1 ASP 120 HA 0.01 0.14 0.64 -0.75 4.63 4.66 1dusA1 ASP 120 HB2 0.01 -0.00 0.10 -0.04 2.71 2.77 1dusA1 ASP 120 HB3 0.03 -0.03 -0.02 -0.04 2.70 2.64 1dusA1 ARG 121 H -0.03 0.32 -0.28 -0.55 8.46 7.91 1dusA1 ARG 121 HA -0.12 0.06 0.37 -0.75 4.34 3.89 1dusA1 ARG 121 HB2 -0.24 0.02 0.11 -0.04 1.90 1.74 1dusA1 ARG 121 HB3 -0.11 0.07 -0.09 -0.04 1.80 1.64 1dusA1 ARG 121 HG2 -0.08 -0.12 -0.22 -0.04 1.67 1.20 1dusA1 ARG 121 HG3 -0.89 0.09 -0.30 -0.04 1.67 0.53 1dusA1 ARG 121 HD2 0.01 -0.03 -0.16 -0.04 3.22 3.00 1dusA1 ARG 121 HD3 -0.16 0.03 -0.09 -0.04 3.22 2.97 1dusA1 LYS 122 H -0.22 0.08 0.12 -0.55 8.42 7.85 1dusA1 LYS 122 HA -0.14 0.31 0.84 -0.75 4.32 4.58 1dusA1 LYS 122 HB2 -0.09 -0.10 0.00 -0.04 1.87 1.64 1dusA1 LYS 122 HB3 -0.04 0.06 -0.11 -0.04 1.79 1.66 1dusA1 LYS 122 HG2 -0.04 0.12 -0.13 -0.04 1.46 1.37 1dusA1 LYS 122 HG3 -0.06 -0.10 -0.10 -0.04 1.46 1.16 1dusA1 LYS 122 HD2 -0.03 -0.10 -0.07 -0.04 1.69 1.46 1dusA1 LYS 122 HD3 -0.01 0.16 -0.19 -0.04 1.68 1.59 1dusA1 LYS 122 HE2 -0.02 -0.02 -0.04 -0.04 2.99 2.88 1dusA1 LYS 122 HE3 -0.02 0.05 -0.06 -0.04 2.99 2.92 1dusA1 TYR 123 H 0.11 0.72 0.37 -0.55 8.29 8.94 1dusA1 TYR 123 HA 0.03 0.16 1.03 -0.75 4.56 5.03 1dusA1 TYR 123 HB2 0.05 -0.00 -0.10 -0.04 3.06 2.98 1dusA1 TYR 123 HB3 0.05 0.06 0.07 -0.04 2.98 3.11 1dusA1 TYR 123 HD2 0.03 0.02 -0.30 -0.04 7.15 6.87 1dusA1 TYR 123 HE2 0.04 0.05 -0.11 -0.04 6.85 6.79 1dusA1 ASN 124 H 0.15 0.56 0.44 -0.55 8.53 9.14 1dusA1 ASN 124 HA 0.09 0.10 0.76 -0.75 4.76 4.96 1dusA1 ASN 124 HB2 0.08 -0.03 0.23 -0.04 2.88 3.12 1dusA1 ASN 124 HB3 0.07 0.03 0.11 -0.04 2.79 2.96 1dusA1 ASN 124 HD21 0.03 0.02 -0.00 -0.04 7.03 7.03 1dusA1 ASN 124 HD22 0.05 0.08 0.01 -0.04 7.74 7.84 1dusA1 LYS 125 H 0.16 0.33 0.25 -0.55 8.42 8.60 1dusA1 LYS 125 HA 0.16 0.41 1.00 -0.75 4.32 5.14 1dusA1 LYS 125 HB2 0.03 -0.11 0.04 -0.04 1.87 1.79 1dusA1 LYS 125 HB3 0.03 0.03 -0.03 -0.04 1.79 1.77 1dusA1 LYS 125 HG2 0.08 -0.10 -0.53 -0.04 1.46 0.88 1dusA1 LYS 125 HG3 -0.01 -0.05 -0.08 -0.04 1.46 1.28 1dusA1 LYS 125 HD2 -0.03 -0.03 -0.02 -0.04 1.69 1.57 1dusA1 LYS 125 HD3 0.26 0.08 0.12 -0.04 1.68 2.09 1dusA1 LYS 125 HE2 0.01 0.02 0.16 -0.04 2.99 3.13 1dusA1 LYS 125 HE3 0.26 0.02 0.05 -0.04 2.99 3.28 1dusA1 ILE 126 H 0.16 0.65 0.42 -0.55 8.25 8.93 1dusA1 ILE 126 HA 0.00 0.19 0.94 -0.75 4.18 4.56 1dusA1 ILE 126 HB 0.13 -0.02 0.15 -0.04 1.89 2.11 1dusA1 ILE 126 HG12 -0.02 -0.00 -0.00 -0.04 1.49 1.42 1dusA1 ILE 126 HG13 0.10 -0.03 -0.39 -0.04 1.21 0.86 1dusA1 ILE 126 HG23 0.16 -0.01 -0.11 -0.04 0.93 0.92 1dusA1 ILE 126 HD13 0.11 0.01 -0.11 -0.04 0.88 0.85 1dusA1 ILE 127 H 0.00 0.74 0.38 -0.55 8.25 8.82 1dusA1 ILE 127 HA 0.12 0.26 1.06 -0.75 4.18 4.87 1dusA1 ILE 127 HB -0.05 -0.06 0.03 -0.04 1.89 1.77 1dusA1 ILE 127 HG12 -0.16 0.06 -0.21 -0.04 1.49 1.14 1dusA1 ILE 127 HG13 -0.03 -0.11 -0.49 -0.04 1.21 0.54 1dusA1 ILE 127 HG23 -0.05 -0.01 -0.17 -0.04 0.93 0.66 1dusA1 ILE 127 HD13 -0.18 0.01 -0.20 -0.04 0.88 0.46 1dusA1 THR 128 H 0.07 0.65 0.37 -0.55 8.28 8.83 1dusA1 THR 128 HA -0.02 0.09 0.72 -0.75 4.39 4.42 1dusA1 THR 128 HB -0.02 0.00 -0.22 -0.04 4.32 4.04 1dusA1 THR 128 HG23 0.03 0.00 -0.08 -0.04 1.22 1.13 1dusA1 ASN 129 H -0.05 0.32 0.08 -0.55 8.53 8.33 1dusA1 ASN 129 HA -0.00 0.14 0.82 -0.75 4.76 4.95 1dusA1 ASN 129 HB2 -0.01 -0.03 0.02 -0.04 2.88 2.81 1dusA1 ASN 129 HB3 -0.07 0.01 0.22 -0.04 2.79 2.90 1dusA1 ASN 129 HD21 0.12 -0.10 -0.05 -0.04 7.03 6.96 1dusA1 ASN 129 HD22 0.09 -0.06 -0.04 -0.04 7.74 7.69 1dusA1 PRO 130 HA -0.10 0.12 0.49 -0.51 4.44 4.44 1dusA1 PRO 130 HB2 -0.05 0.09 -0.02 -0.04 2.28 2.26 1dusA1 PRO 130 HB3 -0.03 0.02 0.02 -0.04 2.02 1.99 1dusA1 PRO 130 HG2 -0.02 -0.03 0.01 -0.04 2.03 1.94 1dusA1 PRO 130 HG3 0.01 0.04 0.00 -0.04 2.03 2.03 1dusA1 PRO 130 HD2 -0.00 0.32 0.28 -0.04 3.68 4.24 1dusA1 PRO 130 HD3 0.00 0.24 -0.04 -0.04 3.65 3.81 1dusA1 PRO 131 HA -0.17 0.01 0.58 -0.51 4.44 4.35 1dusA1 PRO 131 HB2 -0.09 -0.09 0.04 -0.04 2.28 2.09 1dusA1 PRO 131 HB3 -0.15 0.03 0.16 -0.04 2.02 2.03 1dusA1 PRO 131 HG2 -0.09 0.03 0.09 -0.04 2.03 2.02 1dusA1 PRO 131 HG3 -0.10 0.03 0.11 -0.04 2.03 2.03 1dusA1 PRO 131 HD2 -0.10 0.12 0.22 -0.04 3.68 3.88 1dusA1 PRO 131 HD3 -0.14 0.17 0.22 -0.04 3.65 3.86 1dusA1 ILE 132 H -0.08 0.04 0.24 -0.55 8.25 7.90 1dusA1 ILE 132 HA -0.05 0.29 0.87 -0.75 4.18 4.53 1dusA1 ILE 132 HB -0.03 -0.05 0.15 -0.04 1.89 1.91 1dusA1 ILE 132 HG12 -0.03 0.06 -0.04 -0.04 1.49 1.44 1dusA1 ILE 132 HG13 -0.05 0.08 -0.02 -0.04 1.21 1.18 1dusA1 ILE 132 HG23 -0.03 0.01 -0.07 -0.04 0.93 0.80 1dusA1 ILE 132 HD13 -0.01 -0.01 0.07 -0.04 0.88 0.89 1dusA1 ARG 133 H -0.04 0.07 0.17 -0.55 8.46 8.11 1dusA1 ARG 133 HA -0.03 0.12 0.42 -0.75 4.34 4.09 1dusA1 ARG 133 HB2 -0.03 -0.06 0.14 -0.04 1.90 1.92 1dusA1 ARG 133 HB3 -0.02 0.08 0.03 -0.04 1.80 1.85 1dusA1 ARG 133 HG2 -0.01 0.05 0.09 -0.04 1.67 1.76 1dusA1 ARG 133 HG3 -0.01 -0.05 0.10 -0.04 1.67 1.67 1dusA1 ARG 133 HD2 -0.00 0.04 0.04 -0.04 3.22 3.25 1dusA1 ARG 133 HD3 0.00 0.03 0.04 -0.04 3.22 3.26 1dusA1 ALA 134 H -0.05 -0.02 -0.61 -0.55 8.40 7.17 1dusA1 ALA 134 HA -0.04 0.08 0.36 -0.75 4.34 3.98 1dusA1 ALA 134 HB3 -0.06 0.02 -0.03 -0.04 1.41 1.30 1dusA1 GLY 135 H -0.06 0.49 -0.49 -0.55 8.43 7.83 1dusA1 GLY 135 HA2 -0.07 0.05 0.34 -0.51 4.01 3.82 1dusA1 GLY 135 HA3 -0.08 0.14 0.67 -0.51 4.01 4.24 1dusA1 LYS 136 H -0.13 0.20 0.16 -0.55 8.42 8.10 1dusA1 LYS 136 HA -0.24 0.10 0.46 -0.75 4.32 3.90 1dusA1 LYS 136 HB2 -0.23 0.02 0.13 -0.04 1.87 1.75 1dusA1 LYS 136 HB3 -0.61 0.06 0.03 -0.04 1.79 1.23 1dusA1 LYS 136 HG2 -0.13 0.03 0.04 -0.04 1.46 1.36 1dusA1 LYS 136 HG3 -0.11 -0.02 0.06 -0.04 1.46 1.35 1dusA1 LYS 136 HD2 -0.07 0.01 0.02 -0.04 1.69 1.61 1dusA1 LYS 136 HD3 -0.05 0.04 -0.01 -0.04 1.68 1.62 1dusA1 LYS 136 HE2 -0.00 0.01 -0.00 -0.04 2.99 2.96 1dusA1 LYS 136 HE3 -0.03 -0.02 0.01 -0.04 2.99 2.90 1dusA1 GLU 137 H -0.18 0.13 -0.18 -0.55 8.60 7.82 1dusA1 GLU 137 HA -0.24 0.12 0.44 -0.75 4.29 3.86 1dusA1 GLU 137 HB2 -0.08 0.03 0.04 -0.04 2.09 2.04 1dusA1 GLU 137 HB3 -0.06 0.06 0.01 -0.04 1.99 1.96 1dusA1 GLU 137 HG2 -0.06 0.07 0.02 -0.04 2.34 2.33 1dusA1 GLU 137 HG3 -0.11 0.01 0.01 -0.04 2.34 2.20 1dusA1 VAL 138 H -0.11 0.24 -0.27 -0.55 8.24 7.55 1dusA1 VAL 138 HA -0.04 0.08 0.47 -0.75 4.13 3.89 1dusA1 VAL 138 HB -0.07 0.15 -0.06 -0.04 2.12 2.11 1dusA1 VAL 138 HG13 -0.06 -0.02 -0.09 -0.04 0.97 0.76 1dusA1 VAL 138 HG23 -0.05 -0.00 -0.00 -0.04 0.95 0.85 1dusA1 LEU 139 H -0.12 0.27 -0.20 -0.55 8.37 7.77 1dusA1 LEU 139 HA -0.00 0.05 0.44 -0.75 4.35 4.08 1dusA1 LEU 139 HB2 -0.13 0.06 0.16 -0.04 1.64 1.69 1dusA1 LEU 139 HB3 0.04 0.01 -0.02 -0.04 1.64 1.63 1dusA1 LEU 139 HG -0.07 0.13 0.02 -0.04 1.64 1.67 1dusA1 LEU 139 HD13 -0.04 -0.03 -0.04 -0.04 0.93 0.79 1dusA1 LEU 139 HD23 -0.02 0.02 -0.06 -0.04 0.89 0.78 1dusA1 HIS 140 H -0.19 0.59 -0.12 -0.55 8.41 8.14 1dusA1 HIS 140 HA -0.25 0.05 0.42 -0.75 4.63 4.10 1dusA1 HIS 140 HB2 -0.25 0.07 0.14 -0.04 3.26 3.18 1dusA1 HIS 140 HB3 -0.53 -0.01 0.05 -0.04 3.20 2.67 1dusA1 HIS 140 HD2 -0.36 -0.01 -0.02 -0.04 6.97 6.53 1dusA1 HIS 140 HE1 -0.18 -0.02 -0.06 -0.04 7.75 7.44 1dusA1 ARG 141 H 0.05 0.34 -0.41 -0.55 8.46 7.88 1dusA1 ARG 141 HA 0.13 0.03 0.47 -0.75 4.34 4.23 1dusA1 ARG 141 HB2 0.05 0.06 0.12 -0.04 1.90 2.09 1dusA1 ARG 141 HB3 0.04 0.10 0.15 -0.04 1.80 2.05 1dusA1 ARG 141 HG2 0.12 -0.03 -0.20 -0.04 1.67 1.51 1dusA1 ARG 141 HG3 0.10 -0.02 0.04 -0.04 1.67 1.76 1dusA1 ARG 141 HD2 0.04 0.02 -0.01 -0.04 3.22 3.23 1dusA1 ARG 141 HD3 0.02 -0.01 -0.01 -0.04 3.22 3.18 1dusA1 ILE 142 H 0.09 0.46 -0.19 -0.55 8.25 8.07 1dusA1 ILE 142 HA 0.24 -0.03 0.36 -0.75 4.18 3.99 1dusA1 ILE 142 HB 0.08 0.19 0.17 -0.04 1.89 2.28 1dusA1 ILE 142 HG12 -0.14 -0.08 -0.00 -0.04 1.49 1.23 1dusA1 ILE 142 HG13 -0.02 0.12 0.07 -0.04 1.21 1.34 1dusA1 ILE 142 HG23 0.09 -0.01 -0.17 -0.04 0.93 0.80 1dusA1 ILE 142 HD13 -0.05 -0.03 -0.04 -0.04 0.88 0.72 1dusA1 ILE 143 H 0.22 0.33 -0.32 -0.55 8.25 7.94 1dusA1 ILE 143 HA 0.28 0.07 0.38 -0.75 4.18 4.16 1dusA1 ILE 143 HB 0.44 0.06 0.14 -0.04 1.89 2.49 1dusA1 ILE 143 HG12 0.20 0.01 -0.07 -0.04 1.49 1.59 1dusA1 ILE 143 HG13 0.19 -0.08 -0.06 -0.04 1.21 1.22 1dusA1 ILE 143 HG23 0.33 0.00 -0.16 -0.04 0.93 1.06 1dusA1 ILE 143 HD13 0.28 0.01 -0.09 -0.04 0.88 1.04 1dusA1 GLU 144 H 0.26 0.63 0.06 -0.55 8.60 9.01 1dusA1 GLU 144 HA -0.01 0.08 0.40 -0.75 4.29 4.00 1dusA1 GLU 144 HB2 0.21 0.06 0.15 -0.04 2.09 2.47 1dusA1 GLU 144 HB3 0.12 -0.04 0.09 -0.04 1.99 2.12 1dusA1 GLU 144 HG2 -0.01 -0.00 -0.07 -0.04 2.34 2.21 1dusA1 GLU 144 HG3 -0.04 0.03 0.05 -0.04 2.34 2.34 1dusA1 GLU 145 H 0.14 0.59 -0.06 -0.55 8.60 8.72 1dusA1 GLU 145 HA -0.04 0.06 0.49 -0.75 4.29 4.05 1dusA1 GLU 145 HB2 0.24 0.08 0.03 -0.04 2.09 2.40 1dusA1 GLU 145 HB3 -0.05 -0.04 0.01 -0.04 1.99 1.87 1dusA1 GLU 145 HG2 0.06 -0.01 -0.01 -0.04 2.34 2.34 1dusA1 GLU 145 HG3 0.14 0.07 0.08 -0.04 2.34 2.60 1dusA1 GLY 146 H 0.11 0.30 -0.50 -0.55 8.43 7.79 1dusA1 GLY 146 HA2 -0.39 -0.04 0.29 -0.51 4.01 3.36 1dusA1 GLY 146 HA3 0.14 0.14 0.27 -0.51 4.01 4.05 1dusA1 LYS 147 H 0.01 0.40 -0.32 -0.55 8.42 7.96 1dusA1 LYS 147 HA 0.11 0.01 0.27 -0.75 4.32 3.95 1dusA1 LYS 147 HB2 -0.76 0.02 0.05 -0.04 1.87 1.14 1dusA1 LYS 147 HB3 -0.28 0.09 0.05 -0.04 1.79 1.60 1dusA1 LYS 147 HG2 -0.25 -0.01 -0.11 -0.04 1.46 1.05 1dusA1 LYS 147 HG3 -0.68 -0.05 -0.01 -0.04 1.46 0.68 1dusA1 LYS 147 HD2 -0.97 0.00 -0.15 -0.04 1.69 0.53 1dusA1 LYS 147 HD3 -0.38 -0.03 -0.03 -0.04 1.68 1.20 1dusA1 LYS 147 HE2 -0.20 -0.07 -0.00 -0.04 2.99 2.67 1dusA1 LYS 147 HE3 -0.32 -0.03 0.05 -0.04 2.99 2.65 1dusA1 GLU 148 H -0.09 0.25 -0.36 -0.55 8.60 7.84 1dusA1 GLU 148 HA -0.06 0.03 0.37 -0.75 4.29 3.89 1dusA1 GLU 148 HB2 -0.09 0.13 0.05 -0.04 2.09 2.14 1dusA1 GLU 148 HB3 -0.05 -0.07 0.07 -0.04 1.99 1.90 1dusA1 GLU 148 HG2 -0.07 -0.03 0.03 -0.04 2.34 2.23 1dusA1 GLU 148 HG3 -0.07 0.16 0.12 -0.04 2.34 2.51 1dusA1 LEU 149 H -0.08 0.39 -0.41 -0.55 8.37 7.72 1dusA1 LEU 149 HA 0.00 0.16 0.84 -0.75 4.35 4.60 1dusA1 LEU 149 HB2 -0.07 0.04 0.03 -0.04 1.64 1.60 1dusA1 LEU 149 HB3 0.18 -0.03 0.14 -0.04 1.64 1.89 1dusA1 LEU 149 HG -0.25 0.13 -0.09 -0.04 1.64 1.39 1dusA1 LEU 149 HD13 -0.27 -0.03 -0.11 -0.04 0.93 0.48 1dusA1 LEU 149 HD23 -0.00 0.03 -0.11 -0.04 0.89 0.76 1dusA1 LEU 150 H 0.05 0.36 -0.25 -0.55 8.37 7.99 1dusA1 LEU 150 HA 0.13 0.17 0.87 -0.75 4.35 4.76 1dusA1 LEU 150 HB2 0.14 0.07 0.06 -0.04 1.64 1.87 1dusA1 LEU 150 HB3 0.13 0.02 -0.00 -0.04 1.64 1.75 1dusA1 LEU 150 HG 0.15 0.16 -0.18 -0.04 1.64 1.73 1dusA1 LEU 150 HD13 0.28 -0.03 -0.34 -0.04 0.93 0.80 1dusA1 LEU 150 HD23 0.15 -0.02 -0.31 -0.04 0.89 0.67 1dusA1 LYS 151 H 0.08 0.58 0.27 -0.55 8.42 8.79 1dusA1 LYS 151 HA 0.02 0.04 0.49 -0.75 4.32 4.12 1dusA1 LYS 151 HB2 0.04 0.02 -0.02 -0.04 1.87 1.87 1dusA1 LYS 151 HB3 0.02 -0.03 0.06 -0.04 1.79 1.81 1dusA1 LYS 151 HG2 -0.01 -0.02 -0.08 -0.04 1.46 1.31 1dusA1 LYS 151 HG3 0.01 0.00 -0.30 -0.04 1.46 1.12 1dusA1 LYS 151 HD2 0.02 -0.03 -0.12 -0.04 1.69 1.52 1dusA1 LYS 151 HD3 0.00 -0.00 -0.04 -0.04 1.68 1.59 1dusA1 LYS 151 HE2 -0.04 -0.02 -0.06 -0.04 2.99 2.82 1dusA1 LYS 151 HE3 -0.05 0.12 -0.24 -0.04 2.99 2.77 1dusA1 ASP 152 H 0.02 0.05 0.13 -0.55 8.40 8.05 1dusA1 ASP 152 HA 0.03 0.08 0.39 -0.75 4.63 4.38 1dusA1 ASP 152 HB2 0.02 -0.04 0.10 -0.04 2.71 2.75 1dusA1 ASP 152 HB3 0.02 0.02 0.06 -0.04 2.70 2.75 1dusA1 ASN 153 H 0.05 0.44 0.29 -0.55 8.53 8.76 1dusA1 ASN 153 HA 0.04 0.10 0.42 -0.75 4.76 4.57 1dusA1 ASN 153 HB2 0.04 0.21 0.04 -0.04 2.88 3.13 1dusA1 ASN 153 HB3 0.04 -0.06 0.19 -0.04 2.79 2.92 1dusA1 ASN 153 HD21 0.02 -0.05 -0.04 -0.04 7.03 6.91 1dusA1 ASN 153 HD22 0.02 0.02 -0.08 -0.04 7.74 7.66 1dusA1 GLY 154 H 0.07 0.47 -0.30 -0.55 8.43 8.13 1dusA1 GLY 154 HA2 0.09 0.12 0.64 -0.51 4.01 4.36 1dusA1 GLY 154 HA3 0.10 0.02 0.39 -0.51 4.01 4.01 1dusA1 GLU 155 H 0.14 0.58 0.43 -0.55 8.60 9.21 1dusA1 GLU 155 HA -0.04 0.27 1.19 -0.75 4.29 4.96 1dusA1 GLU 155 HB2 0.40 -0.08 0.03 -0.04 2.09 2.40 1dusA1 GLU 155 HB3 -0.10 -0.00 -0.00 -0.04 1.99 1.85 1dusA1 GLU 155 HG2 0.03 0.04 -0.25 -0.04 2.34 2.11 1dusA1 GLU 155 HG3 0.13 0.06 -0.18 -0.04 2.34 2.31 1dusA1 ILE 156 H -0.26 0.60 0.38 -0.55 8.25 8.42 1dusA1 ILE 156 HA 0.14 0.22 1.08 -0.75 4.18 4.87 1dusA1 ILE 156 HB 0.03 0.02 -0.05 -0.04 1.89 1.86 1dusA1 ILE 156 HG12 0.04 -0.05 -0.23 -0.04 1.49 1.21 1dusA1 ILE 156 HG13 0.11 0.07 0.03 -0.04 1.21 1.39 1dusA1 ILE 156 HG23 -0.43 0.01 0.02 -0.04 0.93 0.48 1dusA1 ILE 156 HD13 0.18 -0.03 -0.12 -0.04 0.88 0.87 1dusA1 TRP 157 H 0.30 0.73 0.45 -0.55 7.97 8.91 1dusA1 TRP 157 HA -0.05 0.33 1.12 -0.75 4.62 5.27 1dusA1 TRP 157 HB2 -0.02 -0.04 0.21 -0.04 3.23 3.33 1dusA1 TRP 157 HB3 -0.02 -0.03 -0.02 -0.04 3.23 3.12 1dusA1 TRP 157 HD1 -0.03 0.03 -0.36 -0.04 7.22 6.82 1dusA1 TRP 157 HE1 -0.02 0.06 -0.07 -0.04 10.20 10.14 1dusA1 TRP 157 HE3 -0.02 -0.03 -0.13 -0.04 7.59 7.37 1dusA1 TRP 157 HZ2 -0.01 0.07 0.02 -0.04 7.44 7.47 1dusA1 TRP 157 HZ3 -0.01 0.02 -0.24 -0.04 7.13 6.86 1dusA1 TRP 157 HH2 -0.01 0.10 0.00 -0.04 7.19 7.24 1dusA1 VAL 158 H 0.07 0.68 0.42 -0.55 8.24 8.86 1dusA1 VAL 158 HA 0.09 0.38 1.16 -0.75 4.13 5.01 1dusA1 VAL 158 HB 0.04 0.01 0.08 -0.04 2.12 2.21 1dusA1 VAL 158 HG13 0.05 0.01 -0.28 -0.04 0.97 0.70 1dusA1 VAL 158 HG23 0.02 -0.00 -0.13 -0.04 0.95 0.80 1dusA1 VAL 159 H 0.06 0.40 0.40 -0.55 8.24 8.56 1dusA1 VAL 159 HA 0.09 0.37 1.15 -0.75 4.13 4.99 1dusA1 VAL 159 HB 0.08 0.02 -0.03 -0.04 2.12 2.16 1dusA1 VAL 159 HG13 0.05 0.00 -0.06 -0.04 0.97 0.92 1dusA1 VAL 159 HG23 0.13 0.00 -0.12 -0.04 0.95 0.93 1dusA1 ILE 160 H 0.09 0.64 0.33 -0.55 8.25 8.77 1dusA1 ILE 160 HA 0.06 0.10 0.72 -0.75 4.18 4.30 1dusA1 ILE 160 HB 0.03 0.10 -0.22 -0.04 1.89 1.76 1dusA1 ILE 160 HG12 -0.00 0.09 -0.29 -0.04 1.49 1.25 1dusA1 ILE 160 HG13 0.00 -0.07 0.07 -0.04 1.21 1.18 1dusA1 ILE 160 HG23 0.03 0.00 -0.15 -0.04 0.93 0.77 1dusA1 ILE 160 HD13 0.01 0.01 -0.16 -0.04 0.88 0.69 1dusA1 GLN 161 H -0.01 0.13 0.15 -0.55 8.47 8.20 1dusA1 GLN 161 HA -0.23 0.08 0.76 -0.75 4.36 4.22 1dusA1 GLN 161 HB2 -0.11 -0.05 0.21 -0.04 2.15 2.16 1dusA1 GLN 161 HB3 -0.23 0.08 0.09 -0.04 2.02 1.92 1dusA1 GLN 161 HG2 -1.10 0.09 0.00 -0.04 2.40 1.35 1dusA1 GLN 161 HG3 -0.15 -0.09 0.06 -0.04 2.39 2.17 1dusA1 GLN 161 HE21 0.03 -0.00 0.04 -0.04 6.97 7.00 1dusA1 GLN 161 HE22 0.04 -0.02 0.05 -0.04 7.69 7.72 1dusA1 THR 162 H -0.12 0.54 0.36 -0.55 8.28 8.52 1dusA1 THR 162 HA -0.02 0.02 0.24 -0.75 4.39 3.87 1dusA1 THR 162 HB -0.06 0.02 0.01 -0.04 4.32 4.25 1dusA1 THR 162 HG23 -0.01 -0.20 0.08 -0.04 1.22 1.05 1dusA1 LYS 163 H -0.02 0.15 0.12 -0.55 8.42 8.12 1dusA1 LYS 163 HA -0.01 0.11 0.34 -0.75 4.32 4.00 1dusA1 LYS 163 HB2 -0.03 0.28 -0.08 -0.04 1.87 2.00 1dusA1 LYS 163 HB3 -0.02 -0.43 0.38 -0.04 1.79 1.68 1dusA1 LYS 163 HG2 -0.01 0.04 0.06 -0.04 1.46 1.51 1dusA1 LYS 163 HG3 -0.02 -0.02 0.01 -0.04 1.46 1.40 1dusA1 LYS 163 HD2 -0.03 0.01 -0.08 -0.04 1.69 1.55 1dusA1 LYS 163 HD3 -0.02 0.01 0.01 -0.04 1.68 1.64 1dusA1 LYS 163 HE2 -0.01 0.02 0.01 -0.04 2.99 2.96 1dusA1 LYS 163 HE3 -0.02 -0.01 -0.01 -0.04 2.99 2.92 1dusA1 GLN 164 H -0.01 0.21 0.21 -0.55 8.47 8.33 1dusA1 GLN 164 HA -0.00 0.10 0.46 -0.75 4.36 4.17 1dusA1 GLN 164 HB2 -0.01 0.04 0.10 -0.04 2.15 2.24 1dusA1 GLN 164 HB3 0.00 0.05 0.09 -0.04 2.02 2.12 1dusA1 GLN 164 HG2 -0.01 -0.05 0.12 -0.04 2.40 2.42 1dusA1 GLN 164 HG3 -0.00 0.07 0.05 -0.04 2.39 2.46 1dusA1 GLN 164 HE21 -0.00 0.05 -0.04 -0.04 6.97 6.94 1dusA1 GLN 164 HE22 -0.00 0.00 -0.01 -0.04 7.69 7.64 1dusA1 GLY 165 H -0.01 0.28 -0.16 -0.55 8.43 7.99 1dusA1 GLY 165 HA2 -0.00 0.05 0.41 -0.51 4.01 3.97 1dusA1 GLY 165 HA3 -0.01 0.17 0.29 -0.51 4.01 3.95 1dusA1 ALA 166 H -0.01 0.22 -0.37 -0.55 8.40 7.69 1dusA1 ALA 166 HA 0.01 0.08 0.27 -0.75 4.34 3.95 1dusA1 ALA 166 HB3 0.00 0.04 -0.14 -0.04 1.41 1.26 1dusA1 LYS 167 H 0.00 0.30 -0.41 -0.55 8.42 7.77 1dusA1 LYS 167 HA 0.01 0.06 0.30 -0.75 4.32 3.94 1dusA1 LYS 167 HB2 0.01 -0.01 0.10 -0.04 1.87 1.92 1dusA1 LYS 167 HB3 0.01 0.01 -0.05 -0.04 1.79 1.72 1dusA1 LYS 167 HG2 -0.00 -0.01 -0.04 -0.04 1.46 1.37 1dusA1 LYS 167 HG3 -0.00 0.24 0.03 -0.04 1.46 1.69 1dusA1 LYS 167 HD2 -0.00 -0.09 -0.21 -0.04 1.69 1.34 1dusA1 LYS 167 HD3 0.00 0.03 -0.07 -0.04 1.68 1.60 1dusA1 LYS 167 HE2 -0.00 0.03 -0.05 -0.04 2.99 2.92 1dusA1 LYS 167 HE3 -0.00 -0.09 -0.09 -0.04 2.99 2.77 1dusA1 SER 168 H 0.02 0.60 -0.16 -0.55 8.46 8.38 1dusA1 SER 168 HA 0.04 0.04 0.44 -0.75 4.49 4.26 1dusA1 SER 168 HB2 0.03 -0.00 0.13 -0.04 3.95 4.07 1dusA1 SER 168 HB3 0.04 0.07 0.16 -0.04 3.93 4.16 1dusA1 LEU 169 H 0.05 0.46 -0.24 -0.55 8.37 8.08 1dusA1 LEU 169 HA 0.13 0.00 0.40 -0.75 4.35 4.13 1dusA1 LEU 169 HB2 0.06 -0.02 0.05 -0.04 1.64 1.68 1dusA1 LEU 169 HB3 0.04 0.07 0.06 -0.04 1.64 1.77 1dusA1 LEU 169 HG 0.07 0.05 -0.24 -0.04 1.64 1.48 1dusA1 LEU 169 HD13 0.14 -0.02 -0.04 -0.04 0.93 0.97 1dusA1 LEU 169 HD23 0.05 -0.02 -0.12 -0.04 0.89 0.76 1dusA1 ALA 170 H 0.03 0.60 -0.16 -0.55 8.40 8.32 1dusA1 ALA 170 HA 0.00 0.01 0.30 -0.75 4.34 3.90 1dusA1 ALA 170 HB3 -0.01 -0.01 0.01 -0.04 1.41 1.37 1dusA1 LYS 171 H 0.03 0.43 -0.30 -0.55 8.42 8.02 1dusA1 LYS 171 HA 0.01 -0.00 0.30 -0.75 4.32 3.87 1dusA1 LYS 171 HB2 0.05 0.13 0.11 -0.04 1.87 2.12 1dusA1 LYS 171 HB3 0.03 -0.07 -0.04 -0.04 1.79 1.67 1dusA1 LYS 171 HG2 0.01 -0.06 0.00 -0.04 1.46 1.38 1dusA1 LYS 171 HG3 0.02 0.33 0.09 -0.04 1.46 1.85 1dusA1 LYS 171 HD2 0.03 -0.03 -0.02 -0.04 1.69 1.63 1dusA1 LYS 171 HD3 0.02 -0.02 -0.03 -0.04 1.68 1.61 1dusA1 LYS 171 HE2 0.01 -0.01 -0.05 -0.04 2.99 2.90 1dusA1 LYS 171 HE3 0.01 -0.03 -0.13 -0.04 2.99 2.80 1dusA1 TYR 172 H 0.12 0.36 -0.31 -0.55 8.29 7.92 1dusA1 TYR 172 HA -0.10 0.00 0.33 -0.75 4.56 4.03 1dusA1 TYR 172 HB2 -0.26 0.00 0.10 -0.04 3.06 2.86 1dusA1 TYR 172 HB3 -0.14 0.13 0.15 -0.04 2.98 3.08 1dusA1 TYR 172 HD2 -0.21 0.03 0.03 -0.04 7.15 6.96 1dusA1 TYR 172 HE2 -0.07 0.04 0.08 -0.04 6.85 6.85 1dusA1 LYS 174 HA 0.01 -0.16 0.15 -0.75 4.32 3.56 1dusA1 LYS 174 HB2 -0.02 0.04 -0.03 -0.04 1.87 1.82 1dusA1 LYS 174 HB3 -0.02 0.10 -0.03 -0.04 1.79 1.79 1dusA1 LYS 174 HG2 -0.02 0.01 -0.21 -0.04 1.46 1.20 1dusA1 LYS 174 HG3 -0.02 -0.10 -0.17 -0.04 1.46 1.13 1dusA1 LYS 174 HD2 -0.02 0.00 -0.07 -0.04 1.69 1.56 1dusA1 LYS 174 HD3 -0.02 -0.02 -0.07 -0.04 1.68 1.53 1dusA1 LYS 174 HE2 -0.02 0.05 -0.06 -0.04 2.99 2.92 1dusA1 LYS 174 HE3 -0.02 0.01 -0.11 -0.04 2.99 2.83 1dusA1 ASP 175 H -0.10 0.54 -1.16 -0.55 8.40 7.13 1dusA1 ASP 175 HA -0.09 -0.03 0.37 -0.75 4.63 4.13 1dusA1 ASP 175 HB2 -0.41 0.18 0.21 -0.04 2.71 2.65 1dusA1 ASP 175 HB3 -0.22 -0.10 -0.00 -0.04 2.70 2.33 1dusA1 VAL 176 H -0.26 0.57 0.28 -0.55 8.24 8.27 1dusA1 VAL 176 HA -0.25 0.07 0.55 -0.75 4.13 3.74 1dusA1 VAL 176 HB -0.08 0.00 0.01 -0.04 2.12 2.01 1dusA1 VAL 176 HG13 -0.48 0.00 -0.21 -0.04 0.97 0.24 1dusA1 VAL 176 HG23 -0.56 -0.00 0.02 -0.04 0.95 0.37 1dusA1 PHE 177 H 0.15 0.09 -0.12 -0.55 8.34 7.91 1dusA1 PHE 177 HA -0.06 0.19 0.72 -0.75 4.62 4.72 1dusA1 PHE 177 HB2 -0.07 0.09 0.10 -0.04 3.15 3.23 1dusA1 PHE 177 HB3 -0.05 0.09 0.02 -0.04 3.06 3.08 1dusA1 PHE 177 HD2 -0.05 0.05 -0.26 -0.04 7.28 6.98 1dusA1 PHE 177 HE2 0.00 0.01 -0.15 -0.04 7.38 7.20 1dusA1 PHE 177 HZ 0.01 -0.02 -0.20 -0.04 7.32 7.07 1dusA1 GLY 178 H 0.02 0.50 -0.07 -0.55 8.43 8.34 1dusA1 GLY 178 HA2 -0.01 0.06 0.34 -0.51 4.01 3.89 1dusA1 GLY 178 HA3 0.00 0.08 0.62 -0.51 4.01 4.20 1dusA1 ASN 179 H 0.06 0.13 -0.07 -0.55 8.53 8.10 1dusA1 ASN 179 HA -0.02 0.04 0.45 -0.75 4.76 4.48 1dusA1 ASN 179 HB2 -0.04 -0.05 0.08 -0.04 2.88 2.83 1dusA1 ASN 179 HB3 -0.01 0.18 -0.06 -0.04 2.79 2.87 1dusA1 ASN 179 HD21 0.08 0.49 0.08 -0.04 7.03 7.64 1dusA1 ASN 179 HD22 0.06 0.11 -0.35 -0.04 7.74 7.52 1dusA1 VAL 180 H -0.05 0.32 0.25 -0.55 8.24 8.21 1dusA1 VAL 180 HA -0.14 0.21 0.68 -0.75 4.13 4.13 1dusA1 VAL 180 HB -0.05 0.22 -0.09 -0.04 2.12 2.16 1dusA1 VAL 180 HG13 -0.04 -0.03 -0.15 -0.04 0.97 0.71 1dusA1 VAL 180 HG23 -0.09 -0.03 -0.01 -0.04 0.95 0.77 1dusA1 GLU 181 H -0.18 0.40 0.33 -0.55 8.60 8.62 1dusA1 GLU 181 HA -0.08 0.11 0.86 -0.75 4.29 4.42 1dusA1 GLU 181 HB2 -0.12 0.04 -0.15 -0.04 2.09 1.82 1dusA1 GLU 181 HB3 -0.22 0.04 0.06 -0.04 1.99 1.83 1dusA1 GLU 181 HG2 -0.11 0.03 -0.47 -0.04 2.34 1.75 1dusA1 GLU 181 HG3 -0.07 -0.01 0.02 -0.04 2.34 2.23 1dusA1 THR 182 H -0.06 0.19 0.14 -0.55 8.28 8.00 1dusA1 THR 182 HA -0.06 0.18 0.88 -0.75 4.39 4.64 1dusA1 THR 182 HB -0.02 0.01 0.14 -0.04 4.32 4.41 1dusA1 THR 182 HG23 -0.00 -0.02 -0.15 -0.04 1.22 1.00 1dusA1 VAL 183 H -0.07 0.71 0.35 -0.55 8.24 8.68 1dusA1 VAL 183 HA -0.03 0.12 0.58 -0.75 4.13 4.05 1dusA1 VAL 183 HB 0.09 -0.05 0.02 -0.04 2.12 2.14 1dusA1 VAL 183 HG13 0.21 0.02 -0.07 -0.04 0.97 1.09 1dusA1 VAL 183 HG23 -0.42 0.01 -0.12 -0.04 0.95 0.39 1dusA1 THR 184 H 0.04 0.23 0.22 -0.55 8.28 8.22 1dusA1 THR 184 HA 0.04 0.16 0.52 -0.75 4.39 4.36 1dusA1 THR 184 HB 0.07 0.19 -0.28 -0.04 4.32 4.26 1dusA1 THR 184 HG23 0.09 -0.02 -0.19 -0.04 1.22 1.05 1dusA1 ILE 185 H 0.04 0.34 0.12 -0.55 8.25 8.19 1dusA1 ILE 185 HA 0.06 0.33 0.96 -0.75 4.18 4.77 1dusA1 ILE 185 HB 0.03 0.01 0.13 -0.04 1.89 2.02 1dusA1 ILE 185 HG12 0.02 0.06 -0.06 -0.04 1.49 1.47 1dusA1 ILE 185 HG13 0.02 -0.02 -0.38 -0.04 1.21 0.79 1dusA1 ILE 185 HG23 0.03 -0.03 -0.12 -0.04 0.93 0.76 1dusA1 ILE 185 HD13 0.01 -0.00 -0.05 -0.04 0.88 0.79 1dusA1 LYS 186 H 0.11 0.66 0.21 -0.55 8.42 8.85 1dusA1 LYS 186 HA 0.06 0.12 0.80 -0.75 4.32 4.54 1dusA1 LYS 186 HB2 0.05 0.06 -0.24 -0.04 1.87 1.70 1dusA1 LYS 186 HB3 0.07 -0.01 0.01 -0.04 1.79 1.81 1dusA1 LYS 186 HG2 0.04 -0.02 -0.14 -0.04 1.46 1.30 1dusA1 LYS 186 HG3 0.04 -0.02 0.07 -0.04 1.46 1.52 1dusA1 LYS 186 HD2 0.03 0.05 -0.04 -0.04 1.69 1.69 1dusA1 LYS 186 HD3 0.02 0.00 -0.06 -0.04 1.68 1.60 1dusA1 LYS 186 HE2 0.01 -0.02 -0.04 -0.04 2.99 2.90 1dusA1 LYS 186 HE3 0.02 -0.01 -0.00 -0.04 2.99 2.95 1dusA1 GLY 187 H 0.06 0.21 0.13 -0.55 8.43 8.29 1dusA1 GLY 187 HA2 0.07 0.07 0.34 -0.51 4.01 3.98 1dusA1 GLY 187 HA3 0.14 0.08 0.37 -0.51 4.01 4.10 1dusA1 GLY 188 H 0.04 0.08 -0.23 -0.55 8.43 7.78 1dusA1 GLY 188 HA2 -0.06 -0.02 0.28 -0.51 4.01 3.70 1dusA1 GLY 188 HA3 -0.13 0.15 0.53 -0.51 4.01 4.05 1dusA1 TYR 189 H 0.20 0.51 -0.34 -0.55 8.29 8.11 1dusA1 TYR 189 HA 0.02 0.08 1.01 -0.75 4.56 4.91 1dusA1 TYR 189 HB2 0.02 0.12 0.03 -0.04 3.06 3.19 1dusA1 TYR 189 HB3 0.02 0.01 -0.09 -0.04 2.98 2.88 1dusA1 TYR 189 HD2 0.02 0.12 -0.13 -0.04 7.15 7.12 1dusA1 TYR 189 HE2 0.03 0.02 -0.01 -0.04 6.85 6.85 1dusA1 ARG 190 H 0.10 0.66 0.33 -0.55 8.46 8.99 1dusA1 ARG 190 HA 0.07 0.34 1.22 -0.75 4.34 5.22 1dusA1 ARG 190 HB2 0.03 0.02 0.10 -0.04 1.90 2.00 1dusA1 ARG 190 HB3 0.02 0.09 -0.00 -0.04 1.80 1.87 1dusA1 ARG 190 HG2 0.03 0.07 -0.07 -0.04 1.67 1.65 1dusA1 ARG 190 HG3 0.01 -0.16 -0.15 -0.04 1.67 1.33 1dusA1 ARG 190 HD2 0.00 -0.03 -0.08 -0.04 3.22 3.07 1dusA1 ARG 190 HD3 0.01 0.10 -0.06 -0.04 3.22 3.23 1dusA1 VAL 191 H 0.06 0.62 0.34 -0.55 8.24 8.72 1dusA1 VAL 191 HA 0.10 0.32 1.10 -0.75 4.13 4.89 1dusA1 VAL 191 HB 0.12 -0.11 0.17 -0.04 2.12 2.26 1dusA1 VAL 191 HG13 0.32 0.03 -0.15 -0.04 0.97 1.13 1dusA1 VAL 191 HG23 0.12 0.00 -0.21 -0.04 0.95 0.82 1dusA1 LEU 192 H 0.02 0.69 0.39 -0.55 8.37 8.91 1dusA1 LEU 192 HA -0.12 0.26 1.10 -0.75 4.35 4.83 1dusA1 LEU 192 HB2 -0.04 -0.04 0.07 -0.04 1.64 1.59 1dusA1 LEU 192 HB3 -0.09 0.07 -0.02 -0.04 1.64 1.56 1dusA1 LEU 192 HG -0.00 -0.08 -0.27 -0.04 1.64 1.24 1dusA1 LEU 192 HD13 0.00 0.01 -0.12 -0.04 0.93 0.78 1dusA1 LEU 192 HD23 -0.04 0.01 -0.13 -0.04 0.89 0.69 1dusA1 LYS 193 H -0.31 0.56 0.41 -0.55 8.42 8.53 1dusA1 LYS 193 HA -0.61 0.40 1.15 -0.75 4.32 4.51 1dusA1 LYS 193 HB2 -1.65 -0.04 -0.13 -0.04 1.87 0.01 1dusA1 LYS 193 HB3 -0.72 -0.05 0.07 -0.04 1.79 1.05 1dusA1 LYS 193 HG2 -0.65 0.04 -0.33 -0.04 1.46 0.47 1dusA1 LYS 193 HG3 -1.86 0.02 -0.08 -0.04 1.46 -0.49 1dusA1 LYS 193 HD2 -0.33 0.04 -0.10 -0.04 1.69 1.26 1dusA1 LYS 193 HD3 -1.26 -0.03 -0.08 -0.04 1.68 0.27 1dusA1 LYS 193 HE2 -0.35 -0.06 -0.12 -0.04 2.99 2.42 1dusA1 LYS 193 HE3 -0.27 0.00 -0.21 -0.04 2.99 2.47 1dusA1 SER 194 H -0.47 0.58 0.38 -0.55 8.46 8.40 1dusA1 SER 194 HA -0.30 0.13 0.82 -0.75 4.49 4.38 1dusA1 SER 194 HB2 -0.93 -0.08 0.09 -0.04 3.95 2.98 1dusA1 SER 194 HB3 -0.76 0.07 0.04 -0.04 3.93 3.24 1dusA1 LYS 195 H -0.15 0.16 0.06 -0.55 8.42 7.94 1dusA1 LYS 195 HA -0.08 0.32 1.09 -0.75 4.32 4.89 1dusA1 LYS 195 HB2 -0.04 -0.09 -0.00 -0.04 1.87 1.70 1dusA1 LYS 195 HB3 0.01 0.07 -0.17 -0.04 1.79 1.67 1dusA1 LYS 195 HG2 -0.06 0.01 -0.19 -0.04 1.46 1.17 1dusA1 LYS 195 HG3 -0.07 -0.09 -0.14 -0.04 1.46 1.13 1dusA1 LYS 195 HD2 0.03 0.33 -0.11 -0.04 1.69 1.90 1dusA1 LYS 195 HD3 0.03 -0.06 -0.07 -0.04 1.68 1.54 1dusA1 LYS 195 HE2 0.00 -0.08 -0.06 -0.04 2.99 2.81 1dusA1 LYS 195 HE3 0.01 -0.01 -0.08 -0.04 2.99 2.87 1dusA1 LYS 196 H 0.11 0.82 0.18 -0.55 8.42 8.98 1dusA1 LYS 196 HA 0.31 0.09 0.58 -0.75 4.32 4.55 1dusA1 LYS 196 HB2 0.26 0.01 0.02 -0.04 1.87 2.13 1dusA1 LYS 196 HB3 0.12 -0.08 0.16 -0.04 1.79 1.94 1dusA1 LYS 196 HG2 0.05 -0.12 -0.20 -0.04 1.46 1.15 1dusA1 LYS 196 HG3 0.04 0.01 0.02 -0.04 1.46 1.49 1dusA1 LYS 196 HD2 0.07 0.09 0.01 -0.04 1.69 1.82 1dusA1 LYS 196 HD3 0.05 0.02 -0.39 -0.04 1.68 1.32 1dusA1 LYS 196 HE2 -0.00 -0.16 -0.07 -0.04 2.99 2.71 1dusA1 LYS 196 HE3 -0.04 -0.07 -0.04 -0.04 2.99 2.80 1dusA1 LEU 197 H 0.08 0.40 0.15 -0.55 8.37 8.46 1dusA1 LEU 197 HA 0.02 0.01 0.17 -0.75 4.35 3.80 1dusA1 LEU 197 HB2 0.02 -0.04 0.08 -0.04 1.64 1.66 1dusA1 LEU 197 HB3 0.03 0.07 0.36 -0.04 1.64 2.06 1dusA1 LEU 197 HG 0.05 -0.01 -1.02 -0.04 1.64 0.62 1dusA1 LEU 197 HD13 0.03 0.01 -0.08 -0.04 0.93 0.84 1dusA1 LEU 197 HD23 0.02 -0.02 -0.06 -0.04 0.89 0.79