============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. TYR 7 0.840 107.831 9.054 132.607 -99.200 -91.000 HIS 12 0.900 114.113 7.286 123.542 -99.200 -91.000 PHE 30 1.000 107.774 15.478 139.002 -99.200 -91.000 PHE 40 1.000 111.682 19.276 140.318 -99.200 -91.000 PHE 42 1.000 117.727 21.301 133.639 -99.200 -91.000 PHE 66 1.000 116.980 19.825 125.750 -99.200 -91.000 HIS 78 0.900 114.328 23.450 123.576 -99.200 -91.000 PHE 84 1.000 119.036 12.347 125.414 -99.200 -91.000 PHE 95 1.000 119.653 27.346 133.505 -99.200 -91.000 PHE 100 1.000 109.043 31.960 122.265 -99.200 -91.000 PHE 147 1.000 87.022 34.981 115.571 -99.200 -91.000 TYR 158 0.840 90.782 24.401 116.341 -99.200 -91.000 PHE 160 1.000 99.562 25.430 108.869 -99.200 -91.000 TYR 170 0.840 112.652 34.289 118.429 -99.200 -91.000 PHE 174 1.000 95.881 38.328 121.673 -99.200 -91.000 PHE 182 1.000 76.001 30.133 105.504 -99.200 -91.000 PHE 184 1.000 81.182 36.128 97.568 -99.200 -91.000 TRP 186 1.040 86.541 33.505 105.474 -99.200 -91.000 TRP6 186 1.020 88.629 32.932 106.431 -99.200 -91.000 TYR 189 0.840 89.676 40.870 110.776 -99.200 -91.000 PHE 216 1.000 81.724 31.871 125.996 -99.200 -91.000 PHE 227 1.000 101.871 35.082 136.565 -99.200 -91.000 PHE 231 1.000 108.877 26.744 125.486 -99.200 -91.000 PHE 232 1.000 117.191 24.956 129.547 -99.200 -91.000 PHE 238 1.000 113.332 33.693 110.682 -99.200 -91.000 PHE 242 1.000 110.456 30.745 107.684 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1suwC1 MET 1 HA 0.02 -0.11 0.27 -0.75 4.52 3.95 1suwC1 MET 1 HB2 0.02 0.00 0.09 -0.04 2.15 2.22 1suwC1 MET 1 HB3 0.10 0.06 0.05 -0.04 2.03 2.20 1suwC1 MET 1 HG2 0.22 -0.02 -0.12 -0.04 2.63 2.66 1suwC1 MET 1 HG3 0.05 -0.05 0.07 -0.04 2.56 2.59 1suwC1 MET 1 HE3 0.30 0.01 -0.06 -0.04 2.10 2.30 1suwC1 ARG 2 H 0.02 0.09 0.19 -0.55 8.46 8.21 1suwC1 ARG 2 HA 0.02 0.29 1.13 -0.75 4.34 5.02 1suwC1 ARG 2 HB2 0.01 0.02 -0.04 -0.04 1.90 1.85 1suwC1 ARG 2 HB3 -0.04 -0.00 -0.04 -0.04 1.80 1.68 1suwC1 ARG 2 HG2 -0.07 -0.07 0.19 -0.04 1.67 1.68 1suwC1 ARG 2 HG3 -0.29 -0.01 0.03 -0.04 1.67 1.36 1suwC1 ARG 2 HD2 -0.11 -0.01 -0.00 -0.04 3.22 3.05 1suwC1 ARG 2 HD3 -0.23 0.08 0.03 -0.04 3.22 3.06 1suwC1 ALA 3 H 0.01 0.78 0.32 -0.55 8.40 8.96 1suwC1 ALA 3 HA -0.16 0.18 1.09 -0.75 4.34 4.70 1suwC1 ALA 3 HB3 -1.19 -0.00 -0.11 -0.04 1.41 0.06 1suwC1 ALA 4 H -0.25 0.48 0.34 -0.55 8.40 8.42 1suwC1 ALA 4 HA -0.15 0.13 0.89 -0.75 4.34 4.45 1suwC1 ALA 4 HB3 -1.23 0.00 0.00 -0.04 1.41 0.15 1suwC1 VAL 5 H 0.10 0.74 0.37 -0.55 8.24 8.90 1suwC1 VAL 5 HA 0.07 0.19 1.11 -0.75 4.13 4.75 1suwC1 VAL 5 HB 0.11 -0.03 0.18 -0.04 2.12 2.35 1suwC1 VAL 5 HG13 0.10 -0.03 -0.17 -0.04 0.97 0.84 1suwC1 VAL 5 HG23 0.07 0.01 -0.15 -0.04 0.95 0.84 1suwC1 VAL 6 H 0.06 0.57 0.28 -0.55 8.24 8.60 1suwC1 VAL 6 HA 0.09 0.30 0.88 -0.75 4.13 4.64 1suwC1 VAL 6 HB -0.01 -0.07 0.07 -0.04 2.12 2.07 1suwC1 VAL 6 HG13 -0.06 0.01 -0.24 -0.04 0.97 0.63 1suwC1 VAL 6 HG23 -0.14 0.01 -0.15 -0.04 0.95 0.62 1suwC1 TYR 7 H -0.28 0.56 0.29 -0.55 8.29 8.30 1suwC1 TYR 7 HA 0.02 0.16 1.11 -0.75 4.56 5.09 1suwC1 TYR 7 HB2 0.01 -0.04 -0.08 -0.04 3.06 2.91 1suwC1 TYR 7 HB3 0.02 -0.03 -0.16 -0.04 2.98 2.77 1suwC1 TYR 7 HD2 0.02 -0.01 -0.44 -0.04 7.15 6.68 1suwC1 TYR 7 HE2 0.00 -0.04 -0.19 -0.04 6.85 6.58 1suwC1 LYS 8 H 0.11 0.19 0.27 -0.55 8.42 8.44 1suwC1 LYS 8 HA -0.03 0.19 0.66 -0.75 4.32 4.39 1suwC1 LYS 8 HB2 0.02 0.00 0.27 -0.04 1.87 2.12 1suwC1 LYS 8 HB3 0.05 -0.13 0.27 -0.04 1.79 1.94 1suwC1 LYS 8 HG2 0.02 0.03 -0.06 -0.04 1.46 1.41 1suwC1 LYS 8 HG3 -0.00 0.06 0.10 -0.04 1.46 1.57 1suwC1 LYS 8 HD2 0.00 -0.13 0.09 -0.04 1.69 1.61 1suwC1 LYS 8 HD3 0.01 -0.02 0.05 -0.04 1.68 1.68 1suwC1 LYS 8 HE2 0.00 0.05 0.00 -0.04 2.99 3.00 1suwC1 LYS 8 HE3 -0.01 0.04 0.02 -0.04 2.99 3.01 1suwC1 THR 9 H 0.13 0.09 0.21 -0.55 8.28 8.16 1suwC1 THR 9 HA 0.15 0.26 0.83 -0.75 4.39 4.87 1suwC1 THR 9 HB 0.03 0.05 0.02 -0.04 4.32 4.38 1suwC1 THR 9 HG23 0.03 0.02 -0.11 -0.04 1.22 1.12 1suwC1 ASP 10 H 0.09 0.26 0.06 -0.55 8.40 8.25 1suwC1 ASP 10 HA -0.29 0.01 0.48 -0.75 4.63 4.08 1suwC1 ASP 10 HB2 -0.26 -0.01 0.13 -0.04 2.71 2.53 1suwC1 ASP 10 HB3 -0.30 0.07 0.07 -0.04 2.70 2.50 1suwC1 GLY 11 H -0.07 0.51 0.01 -0.55 8.43 8.34 1suwC1 GLY 11 HA2 -0.17 0.21 0.59 -0.51 4.01 4.12 1suwC1 GLY 11 HA3 -0.26 0.06 0.28 -0.51 4.01 3.58 1suwC1 HIS 12 H -0.06 0.06 0.12 -0.55 8.41 7.98 1suwC1 HIS 12 HA -0.04 0.27 0.95 -0.75 4.63 5.06 1suwC1 HIS 12 HB2 -0.14 0.03 -0.01 -0.04 3.26 3.10 1suwC1 HIS 12 HB3 -0.15 -0.02 0.10 -0.04 3.20 3.09 1suwC1 HIS 12 HD2 -0.04 -0.02 -0.03 -0.04 6.97 6.84 1suwC1 HIS 12 HE1 0.02 0.05 -0.02 -0.04 7.75 7.75 1suwC1 VAL 13 H -0.11 0.05 -0.07 -0.55 8.24 7.55 1suwC1 VAL 13 HA -0.08 0.08 0.24 -0.75 4.13 3.62 1suwC1 VAL 13 HB -0.26 0.06 -0.07 -0.04 2.12 1.81 1suwC1 VAL 13 HG13 -0.21 0.03 -0.07 -0.04 0.97 0.68 1suwC1 VAL 13 HG23 -0.56 -0.02 -0.00 -0.04 0.95 0.33 1suwC1 LYS 14 H -0.05 0.06 -0.67 -0.55 8.42 7.21 1suwC1 LYS 14 HA -0.01 0.11 0.41 -0.75 4.32 4.08 1suwC1 LYS 14 HB2 -0.03 0.04 0.00 -0.04 1.87 1.84 1suwC1 LYS 14 HB3 0.01 -0.03 0.04 -0.04 1.79 1.76 1suwC1 LYS 14 HG2 0.01 0.03 -0.07 -0.04 1.46 1.39 1suwC1 LYS 14 HG3 0.02 -0.02 -0.24 -0.04 1.46 1.18 1suwC1 LYS 14 HD2 -0.01 0.02 -0.03 -0.04 1.69 1.64 1suwC1 LYS 14 HD3 0.00 0.03 -0.03 -0.04 1.68 1.64 1suwC1 LYS 14 HE2 -0.01 0.04 -0.02 -0.04 2.99 2.97 1suwC1 LYS 14 HE3 0.00 -0.04 0.02 -0.04 2.99 2.93 1suwC1 ARG 15 H 0.07 0.13 -0.00 -0.55 8.46 8.11 1suwC1 ARG 15 HA 0.13 0.06 0.33 -0.75 4.34 4.11 1suwC1 ARG 15 HB2 0.21 0.02 0.08 -0.04 1.90 2.18 1suwC1 ARG 15 HB3 0.36 0.02 0.00 -0.04 1.80 2.13 1suwC1 ARG 15 HG2 0.13 0.03 0.05 -0.04 1.67 1.84 1suwC1 ARG 15 HG3 0.14 -0.04 0.13 -0.04 1.67 1.86 1suwC1 ARG 15 HD2 0.20 0.03 0.04 -0.04 3.22 3.45 1suwC1 ARG 15 HD3 0.31 -0.04 0.05 -0.04 3.22 3.50 1suwC1 ILE 16 H 0.03 0.41 -0.37 -0.55 8.25 7.77 1suwC1 ILE 16 HA 0.37 0.03 0.30 -0.75 4.18 4.12 1suwC1 ILE 16 HB -0.02 0.09 -0.06 -0.04 1.89 1.86 1suwC1 ILE 16 HG12 -0.89 -0.02 -0.13 -0.04 1.49 0.41 1suwC1 ILE 16 HG13 -0.36 0.05 -0.13 -0.04 1.21 0.73 1suwC1 ILE 16 HG23 0.08 0.01 -0.18 -0.04 0.93 0.80 1suwC1 ILE 16 HD13 -0.18 -0.02 -0.20 -0.04 0.88 0.44 1suwC1 GLU 17 H 0.05 0.44 -0.21 -0.55 8.60 8.33 1suwC1 GLU 17 HA 0.06 0.06 0.45 -0.75 4.29 4.11 1suwC1 GLU 17 HB2 0.03 0.15 0.27 -0.04 2.09 2.50 1suwC1 GLU 17 HB3 0.03 -0.02 -0.02 -0.04 1.99 1.94 1suwC1 GLU 17 HG2 0.03 -0.02 0.00 -0.04 2.34 2.31 1suwC1 GLU 17 HG3 0.01 0.12 0.07 -0.04 2.34 2.50 1suwC1 GLU 18 H 0.07 0.59 -0.02 -0.55 8.60 8.69 1suwC1 GLU 18 HA 0.04 0.02 0.39 -0.75 4.29 4.00 1suwC1 GLU 18 HB2 0.07 0.08 0.06 -0.04 2.09 2.25 1suwC1 GLU 18 HB3 0.04 -0.02 0.14 -0.04 1.99 2.11 1suwC1 GLU 18 HG2 0.03 -0.00 0.03 -0.04 2.34 2.35 1suwC1 GLU 18 HG3 0.04 0.05 0.04 -0.04 2.34 2.42 1suwC1 ALA 19 H 0.11 0.16 -1.25 -0.55 8.40 6.87 1suwC1 ALA 19 HA 0.03 0.13 0.87 -0.75 4.34 4.62 1suwC1 ALA 19 HB3 0.14 0.03 0.02 -0.04 1.41 1.56 1suwC1 LEU 20 H 0.11 0.50 0.19 -0.55 8.37 8.62 1suwC1 LEU 20 HA 0.10 0.09 0.50 -0.75 4.35 4.28 1suwC1 LEU 20 HB2 0.09 0.02 0.13 -0.04 1.64 1.84 1suwC1 LEU 20 HB3 0.11 0.07 -0.01 -0.04 1.64 1.77 1suwC1 LEU 20 HG 0.15 -0.01 -0.04 -0.04 1.64 1.71 1suwC1 LEU 20 HD13 0.11 -0.02 -0.15 -0.04 0.93 0.84 1suwC1 LEU 20 HD23 0.28 0.01 -0.11 -0.04 0.89 1.03 1suwC1 LYS 21 H 0.06 0.40 -0.10 -0.55 8.42 8.23 1suwC1 LYS 21 HA 0.04 0.12 0.47 -0.75 4.32 4.20 1suwC1 LYS 21 HB2 0.04 0.07 0.05 -0.04 1.87 1.99 1suwC1 LYS 21 HB3 0.03 -0.09 0.06 -0.04 1.79 1.75 1suwC1 LYS 21 HG2 0.02 0.02 -0.21 -0.04 1.46 1.25 1suwC1 LYS 21 HG3 0.02 0.00 -0.01 -0.04 1.46 1.43 1suwC1 LYS 21 HD2 0.02 0.01 -0.04 -0.04 1.69 1.64 1suwC1 LYS 21 HD3 0.02 -0.01 -0.05 -0.04 1.68 1.60 1suwC1 LYS 21 HE2 0.02 0.00 -0.05 -0.04 2.99 2.92 1suwC1 LYS 21 HE3 0.03 -0.00 -0.13 -0.04 2.99 2.85 1suwC1 ARG 22 H 0.03 0.16 -0.35 -0.55 8.46 7.75 1suwC1 ARG 22 HA 0.01 0.01 0.29 -0.75 4.34 3.90 1suwC1 ARG 22 HB2 0.00 0.14 0.05 -0.04 1.90 2.05 1suwC1 ARG 22 HB3 -0.00 -0.03 0.02 -0.04 1.80 1.75 1suwC1 ARG 22 HG2 0.01 -0.08 0.07 -0.04 1.67 1.63 1suwC1 ARG 22 HG3 0.02 0.30 0.16 -0.04 1.67 2.10 1suwC1 ARG 22 HD2 -0.01 -0.06 0.04 -0.04 3.22 3.15 1suwC1 ARG 22 HD3 -0.00 -0.04 0.08 -0.04 3.22 3.21 1suwC1 LEU 23 H 0.03 0.14 -0.82 -0.55 8.37 7.17 1suwC1 LEU 23 HA 0.01 0.07 0.49 -0.75 4.35 4.17 1suwC1 LEU 23 HB2 0.06 0.02 0.01 -0.04 1.64 1.68 1suwC1 LEU 23 HB3 0.04 0.01 0.04 -0.04 1.64 1.69 1suwC1 LEU 23 HG -0.01 0.05 -0.04 -0.04 1.64 1.60 1suwC1 LEU 23 HD13 -0.04 -0.04 -0.13 -0.04 0.93 0.68 1suwC1 LEU 23 HD23 -0.03 -0.01 -0.02 -0.04 0.89 0.79 1suwC1 GLU 24 H 0.03 0.65 -0.52 -0.55 8.60 8.22 1suwC1 GLU 24 HA 0.03 -0.02 0.32 -0.75 4.29 3.86 1suwC1 GLU 24 HB2 0.03 0.17 -0.15 -0.04 2.09 2.10 1suwC1 GLU 24 HB3 0.02 -0.06 0.22 -0.04 1.99 2.14 1suwC1 GLU 24 HG2 0.02 -0.03 0.01 -0.04 2.34 2.29 1suwC1 GLU 24 HG3 0.02 0.06 -0.14 -0.04 2.34 2.24 1suwC1 VAL 25 H 0.06 0.47 0.08 -0.55 8.24 8.30 1suwC1 VAL 25 HA 0.08 0.40 0.99 -0.75 4.13 4.84 1suwC1 VAL 25 HB 0.13 -0.07 0.03 -0.04 2.12 2.16 1suwC1 VAL 25 HG13 0.03 0.04 -0.18 -0.04 0.97 0.82 1suwC1 VAL 25 HG23 0.24 0.01 -0.27 -0.04 0.95 0.89 1suwC1 GLU 26 H 0.04 0.58 0.28 -0.55 8.60 8.95 1suwC1 GLU 26 HA 0.04 -0.01 0.49 -0.75 4.29 4.04 1suwC1 GLU 26 HB2 0.02 0.10 0.07 -0.04 2.09 2.24 1suwC1 GLU 26 HB3 0.02 -0.11 0.07 -0.04 1.99 1.94 1suwC1 GLU 26 HG2 0.04 0.00 -0.07 -0.04 2.34 2.28 1suwC1 GLU 26 HG3 0.02 -0.02 0.05 -0.04 2.34 2.35 1suwC1 VAL 27 H 0.05 0.13 0.23 -0.55 8.24 8.10 1suwC1 VAL 27 HA 0.09 0.41 1.16 -0.75 4.13 5.04 1suwC1 VAL 27 HB 0.05 -0.07 0.07 -0.04 2.12 2.13 1suwC1 VAL 27 HG13 0.06 -0.03 -0.13 -0.04 0.97 0.82 1suwC1 VAL 27 HG23 0.05 0.09 -0.20 -0.04 0.95 0.86 1suwC1 GLU 28 H 0.14 0.47 0.36 -0.55 8.60 9.02 1suwC1 GLU 28 HA 0.06 0.13 0.84 -0.75 4.29 4.57 1suwC1 GLU 28 HB2 0.50 0.04 -0.16 -0.04 2.09 2.43 1suwC1 GLU 28 HB3 0.39 -0.06 -0.09 -0.04 1.99 2.19 1suwC1 GLU 28 HG2 0.20 -0.00 -0.08 -0.04 2.34 2.41 1suwC1 GLU 28 HG3 -0.09 -0.04 0.07 -0.04 2.34 2.24 1suwC1 LEU 29 H -0.09 0.19 0.16 -0.55 8.37 8.08 1suwC1 LEU 29 HA 0.17 0.30 1.18 -0.75 4.35 5.25 1suwC1 LEU 29 HB2 0.02 -0.02 0.09 -0.04 1.64 1.70 1suwC1 LEU 29 HB3 0.24 0.01 -0.02 -0.04 1.64 1.83 1suwC1 LEU 29 HG 0.02 -0.02 -0.17 -0.04 1.64 1.43 1suwC1 LEU 29 HD13 -0.06 -0.01 -0.07 -0.04 0.93 0.75 1suwC1 LEU 29 HD23 0.05 0.04 -0.10 -0.04 0.89 0.84 1suwC1 PHE 30 H 0.34 0.59 0.23 -0.55 8.34 8.94 1suwC1 PHE 30 HA -0.03 0.14 0.92 -0.75 4.62 4.90 1suwC1 PHE 30 HB2 -0.10 -0.04 -0.05 -0.04 3.15 2.91 1suwC1 PHE 30 HB3 -0.09 0.18 -0.06 -0.04 3.06 3.04 1suwC1 PHE 30 HD2 -0.09 0.03 -0.22 -0.04 7.28 6.97 1suwC1 PHE 30 HE2 -0.18 -0.01 -0.18 -0.04 7.38 6.96 1suwC1 PHE 30 HZ 0.16 0.06 -0.20 -0.04 7.32 7.30 1suwC1 ASN 31 H -0.08 0.16 0.15 -0.55 8.53 8.22 1suwC1 ASN 31 HA -1.22 0.12 0.66 -0.75 4.76 3.56 1suwC1 ASN 31 HB2 -0.18 0.05 0.07 -0.04 2.88 2.78 1suwC1 ASN 31 HB3 -0.14 -0.05 0.07 -0.04 2.79 2.64 1suwC1 ASN 31 HD21 -0.02 0.01 0.02 -0.04 7.03 7.00 1suwC1 ASN 31 HD22 -0.04 0.02 -0.02 -0.04 7.74 7.65 1suwC1 GLN 32 H -0.04 0.09 0.02 -0.55 8.47 8.00 1suwC1 GLN 32 HA -0.08 0.22 0.81 -0.75 4.36 4.55 1suwC1 GLN 32 HB2 -0.03 0.08 0.06 -0.04 2.15 2.22 1suwC1 GLN 32 HB3 -0.05 0.01 -0.05 -0.04 2.02 1.88 1suwC1 GLN 32 HG2 -0.02 -0.12 0.03 -0.04 2.40 2.25 1suwC1 GLN 32 HG3 0.02 0.03 0.02 -0.04 2.39 2.42 1suwC1 GLN 32 HE21 0.01 -0.02 0.01 -0.04 6.97 6.92 1suwC1 GLN 32 HE22 0.02 0.00 -0.00 -0.04 7.69 7.67 1suwC1 PRO 33 HA -0.10 -0.01 0.36 -0.51 4.44 4.17 1suwC1 PRO 33 HB2 -0.04 0.06 -0.06 -0.04 2.28 2.20 1suwC1 PRO 33 HB3 -0.06 0.08 0.04 -0.04 2.02 2.03 1suwC1 PRO 33 HG2 -0.04 0.02 -0.21 -0.04 2.03 1.77 1suwC1 PRO 33 HG3 -0.06 -0.01 -0.08 -0.04 2.03 1.84 1suwC1 PRO 33 HD2 -0.04 0.11 0.14 -0.04 3.68 3.84 1suwC1 PRO 33 HD3 -0.06 0.16 0.12 -0.04 3.65 3.83 1suwC1 SER 34 H -0.14 0.24 0.21 -0.55 8.46 8.22 1suwC1 SER 34 HA -0.02 0.16 0.66 -0.75 4.49 4.54 1suwC1 SER 34 HB2 0.08 0.21 -0.06 -0.04 3.95 4.15 1suwC1 SER 34 HB3 -0.00 -0.02 -0.03 -0.04 3.93 3.83 1suwC1 GLU 35 H -0.01 0.20 0.18 -0.55 8.60 8.43 1suwC1 GLU 35 HA -0.03 0.37 0.49 -0.75 4.29 4.36 1suwC1 GLU 35 HB2 -0.01 0.01 0.19 -0.04 2.09 2.24 1suwC1 GLU 35 HB3 0.01 -0.04 0.06 -0.04 1.99 1.98 1suwC1 GLU 35 HG2 -0.01 -0.04 0.15 -0.04 2.34 2.40 1suwC1 GLU 35 HG3 -0.03 0.19 0.17 -0.04 2.34 2.63 1suwC1 GLU 36 H 0.01 -0.01 -0.51 -0.55 8.60 7.55 1suwC1 GLU 36 HA 0.09 0.14 0.42 -0.75 4.29 4.18 1suwC1 GLU 36 HB2 0.15 -0.01 0.03 -0.04 2.09 2.21 1suwC1 GLU 36 HB3 0.20 -0.00 -0.06 -0.04 1.99 2.08 1suwC1 GLU 36 HG2 0.35 -0.00 -0.06 -0.04 2.34 2.59 1suwC1 GLU 36 HG3 0.48 0.02 -0.14 -0.04 2.34 2.66 1suwC1 LEU 37 H -0.18 0.45 -0.25 -0.55 8.37 7.84 1suwC1 LEU 37 HA -0.40 0.01 0.26 -0.75 4.35 3.46 1suwC1 LEU 37 HB2 -0.19 0.14 -0.02 -0.04 1.64 1.53 1suwC1 LEU 37 HB3 -0.29 0.00 -0.00 -0.04 1.64 1.32 1suwC1 LEU 37 HG -0.49 0.04 0.11 -0.04 1.64 1.26 1suwC1 LEU 37 HD13 -0.28 0.01 -0.02 -0.04 0.93 0.60 1suwC1 LEU 37 HD23 -1.42 -0.02 -0.12 -0.04 0.89 -0.71 1suwC1 GLU 38 H 0.01 0.25 -0.72 -0.55 8.60 7.60 1suwC1 GLU 38 HA 0.04 0.13 0.38 -0.75 4.29 4.09 1suwC1 GLU 38 HB2 0.01 0.23 0.18 -0.04 2.09 2.46 1suwC1 GLU 38 HB3 0.03 -0.04 0.00 -0.04 1.99 1.94 1suwC1 GLU 38 HG2 0.02 -0.06 0.15 -0.04 2.34 2.41 1suwC1 GLU 38 HG3 0.00 0.23 0.17 -0.04 2.34 2.70 1suwC1 ASN 39 H 0.24 0.49 -0.56 -0.55 8.53 8.15 1suwC1 ASN 39 HA 0.02 0.17 0.78 -0.75 4.76 4.97 1suwC1 ASN 39 HB2 0.05 -0.05 0.04 -0.04 2.88 2.88 1suwC1 ASN 39 HB3 -0.08 -0.02 0.10 -0.04 2.79 2.76 1suwC1 ASN 39 HD21 -0.06 -0.03 0.02 -0.04 7.03 6.92 1suwC1 ASN 39 HD22 -0.07 -0.03 0.03 -0.04 7.74 7.63 1suwC1 PHE 40 H 0.25 0.36 -0.33 -0.55 8.34 8.06 1suwC1 PHE 40 HA 0.00 0.13 0.83 -0.75 4.62 4.83 1suwC1 PHE 40 HB2 -0.04 0.13 -0.03 -0.04 3.15 3.17 1suwC1 PHE 40 HB3 -0.06 0.02 0.09 -0.04 3.06 3.06 1suwC1 PHE 40 HD2 -0.04 -0.04 -0.45 -0.04 7.28 6.71 1suwC1 PHE 40 HE2 0.11 -0.00 -0.27 -0.04 7.38 7.17 1suwC1 PHE 40 HZ 0.32 -0.06 -0.17 -0.04 7.32 7.37 1suwC1 ASP 41 H 0.13 0.55 0.33 -0.55 8.40 8.87 1suwC1 ASP 41 HA 0.19 0.06 0.57 -0.75 4.63 4.69 1suwC1 ASP 41 HB2 0.24 0.14 0.18 -0.04 2.71 3.23 1suwC1 ASP 41 HB3 0.34 0.01 0.05 -0.04 2.70 3.05 1suwC1 PHE 42 H 0.08 0.25 0.21 -0.55 8.34 8.32 1suwC1 PHE 42 HA 0.14 0.22 0.48 -0.75 4.62 4.70 1suwC1 PHE 42 HB2 0.44 0.11 0.07 -0.04 3.15 3.73 1suwC1 PHE 42 HB3 0.43 0.09 -0.21 -0.04 3.06 3.32 1suwC1 PHE 42 HD2 0.37 0.03 -0.32 -0.04 7.28 7.32 1suwC1 PHE 42 HE2 0.11 0.00 -0.19 -0.04 7.38 7.25 1suwC1 PHE 42 HZ 0.05 0.01 -0.14 -0.04 7.32 7.19 1suwC1 ILE 43 H 0.37 0.75 0.25 -0.55 8.25 9.07 1suwC1 ILE 43 HA 0.01 0.23 1.11 -0.75 4.18 4.78 1suwC1 ILE 43 HB 0.07 0.04 -0.03 -0.04 1.89 1.93 1suwC1 ILE 43 HG12 -0.19 -0.06 -0.06 -0.04 1.49 1.13 1suwC1 ILE 43 HG13 0.01 0.00 -0.45 -0.04 1.21 0.74 1suwC1 ILE 43 HG23 -0.02 -0.04 -0.21 -0.04 0.93 0.63 1suwC1 ILE 43 HD13 -0.09 0.03 -0.15 -0.04 0.88 0.63 1suwC1 VAL 44 H 0.10 0.69 0.39 -0.55 8.24 8.87 1suwC1 VAL 44 HA 0.34 0.35 1.09 -0.75 4.13 5.16 1suwC1 VAL 44 HB 0.16 -0.06 0.12 -0.04 2.12 2.30 1suwC1 VAL 44 HG13 0.26 -0.02 -0.19 -0.04 0.97 0.98 1suwC1 VAL 44 HG23 0.38 0.01 -0.20 -0.04 0.95 1.10 1suwC1 SER 45 H 0.16 0.60 0.27 -0.55 8.46 8.95 1suwC1 SER 45 HA 0.07 0.29 0.96 -0.75 4.49 5.06 1suwC1 SER 45 HB2 0.08 0.08 -0.13 -0.04 3.95 3.94 1suwC1 SER 45 HB3 0.09 -0.08 0.01 -0.04 3.93 3.91 1suwC1 VAL 46 H 0.08 0.75 0.34 -0.55 8.24 8.86 1suwC1 VAL 46 HA 0.02 0.22 1.04 -0.75 4.13 4.65 1suwC1 VAL 46 HB 0.12 -0.11 0.27 -0.04 2.12 2.36 1suwC1 VAL 46 HG13 0.04 -0.03 0.00 -0.04 0.97 0.95 1suwC1 VAL 46 HG23 0.05 0.06 -0.18 -0.04 0.95 0.85 1suwC1 GLY 47 H 0.01 0.65 0.29 -0.55 8.43 8.83 1suwC1 GLY 47 HA2 0.02 0.02 0.43 -0.51 4.01 3.97 1suwC1 GLY 47 HA3 0.02 0.11 0.85 -0.51 4.01 4.48 1suwC1 GLY 48 H -0.01 0.12 0.16 -0.55 8.43 8.16 1suwC1 GLY 48 HA2 -0.03 0.22 0.89 -0.51 4.01 4.58 1suwC1 GLY 48 HA3 -0.03 0.06 0.41 -0.51 4.01 3.94 1suwC1 ASP 49 H -0.06 0.28 0.21 -0.55 8.40 8.28 1suwC1 ASP 49 HA -0.05 0.11 0.37 -0.75 4.63 4.31 1suwC1 ASP 49 HB2 -0.07 0.05 0.13 -0.04 2.71 2.78 1suwC1 ASP 49 HB3 -0.08 0.11 0.03 -0.04 2.70 2.72 1suwC1 GLY 50 H -0.04 0.05 -0.19 -0.55 8.43 7.70 1suwC1 GLY 50 HA2 -0.02 0.16 0.40 -0.51 4.01 4.03 1suwC1 GLY 50 HA3 -0.03 0.11 0.26 -0.51 4.01 3.84 1suwC1 THR 51 H -0.01 -0.06 -0.27 -0.55 8.28 7.39 1suwC1 THR 51 HA -0.01 0.12 0.33 -0.75 4.39 4.07 1suwC1 THR 51 HB 0.01 0.15 -0.04 -0.04 4.32 4.40 1suwC1 THR 51 HG23 0.01 0.07 -0.18 -0.04 1.22 1.07 1suwC1 ILE 52 H 0.01 0.27 -0.32 -0.55 8.25 7.67 1suwC1 ILE 52 HA 0.05 0.06 0.34 -0.75 4.18 3.88 1suwC1 ILE 52 HB 0.05 0.04 0.08 -0.04 1.89 2.02 1suwC1 ILE 52 HG12 0.14 0.04 -0.11 -0.04 1.49 1.53 1suwC1 ILE 52 HG13 0.05 -0.06 -0.14 -0.04 1.21 1.02 1suwC1 ILE 52 HG23 0.26 0.02 -0.15 -0.04 0.93 1.02 1suwC1 ILE 52 HD13 0.07 -0.03 -0.23 -0.04 0.88 0.65 1suwC1 LEU 53 H 0.01 0.37 -0.21 -0.55 8.37 8.00 1suwC1 LEU 53 HA 0.03 0.01 0.45 -0.75 4.35 4.09 1suwC1 LEU 53 HB2 -0.00 0.10 0.22 -0.04 1.64 1.92 1suwC1 LEU 53 HB3 0.01 0.04 0.06 -0.04 1.64 1.71 1suwC1 LEU 53 HG -0.00 0.11 0.03 -0.04 1.64 1.74 1suwC1 LEU 53 HD13 -0.01 -0.01 -0.00 -0.04 0.93 0.87 1suwC1 LEU 53 HD23 0.02 -0.02 0.04 -0.04 0.89 0.90 1suwC1 ARG 54 H -0.00 0.54 -0.10 -0.55 8.46 8.34 1suwC1 ARG 54 HA -0.01 0.05 0.43 -0.75 4.34 4.05 1suwC1 ARG 54 HB2 -0.02 0.06 0.14 -0.04 1.90 2.04 1suwC1 ARG 54 HB3 -0.02 -0.01 0.02 -0.04 1.80 1.74 1suwC1 ARG 54 HG2 -0.01 0.02 0.02 -0.04 1.67 1.65 1suwC1 ARG 54 HG3 -0.01 0.01 0.02 -0.04 1.67 1.65 1suwC1 ARG 54 HD2 -0.02 -0.04 -0.05 -0.04 3.22 3.07 1suwC1 ARG 54 HD3 -0.02 0.02 -0.01 -0.04 3.22 3.17 1suwC1 ILE 55 H -0.01 0.42 -0.22 -0.55 8.25 7.88 1suwC1 ILE 55 HA -0.05 -0.02 0.41 -0.75 4.18 3.76 1suwC1 ILE 55 HB -0.00 0.09 0.12 -0.04 1.89 2.06 1suwC1 ILE 55 HG12 -0.06 -0.07 -0.04 -0.04 1.49 1.28 1suwC1 ILE 55 HG13 -0.02 0.18 -0.00 -0.04 1.21 1.32 1suwC1 ILE 55 HG23 -0.06 -0.00 -0.21 -0.04 0.93 0.61 1suwC1 ILE 55 HD13 0.01 -0.03 -0.16 -0.04 0.88 0.65 1suwC1 LEU 56 H -0.00 0.50 -0.11 -0.55 8.37 8.21 1suwC1 LEU 56 HA -0.03 0.06 0.37 -0.75 4.35 4.00 1suwC1 LEU 56 HB2 0.02 0.07 0.16 -0.04 1.64 1.84 1suwC1 LEU 56 HB3 0.01 0.01 0.01 -0.04 1.64 1.62 1suwC1 LEU 56 HG -0.01 0.04 0.07 -0.04 1.64 1.71 1suwC1 LEU 56 HD13 0.11 -0.05 -0.07 -0.04 0.93 0.89 1suwC1 LEU 56 HD23 -0.10 0.01 0.01 -0.04 0.89 0.76 1suwC1 GLN 57 H -0.01 0.29 -0.45 -0.55 8.47 7.75 1suwC1 GLN 57 HA -0.01 0.06 0.40 -0.75 4.36 4.05 1suwC1 GLN 57 HB2 -0.01 0.17 0.09 -0.04 2.15 2.35 1suwC1 GLN 57 HB3 -0.01 -0.06 0.07 -0.04 2.02 1.97 1suwC1 GLN 57 HG2 0.00 0.11 0.08 -0.04 2.40 2.54 1suwC1 GLN 57 HG3 -0.00 -0.10 0.03 -0.04 2.39 2.28 1suwC1 GLN 57 HE21 0.01 -0.03 0.02 -0.04 6.97 6.93 1suwC1 GLN 57 HE22 0.01 -0.11 -0.01 -0.04 7.69 7.55 1suwC1 LYS 58 H -0.04 0.45 -0.63 -0.55 8.42 7.64 1suwC1 LYS 58 HA -0.04 0.11 0.74 -0.75 4.32 4.38 1suwC1 LYS 58 HB2 -0.06 0.19 -0.04 -0.04 1.87 1.91 1suwC1 LYS 58 HB3 -0.05 -0.19 -0.33 -0.04 1.79 1.17 1suwC1 LYS 58 HG2 -0.04 0.17 -0.16 -0.04 1.46 1.39 1suwC1 LYS 58 HG3 -0.05 -0.20 -0.37 -0.04 1.46 0.79 1suwC1 LYS 58 HD2 -0.03 -0.16 -0.11 -0.04 1.69 1.35 1suwC1 LYS 58 HD3 -0.03 0.16 -0.24 -0.04 1.68 1.53 1suwC1 LYS 58 HE2 -0.02 0.03 -0.13 -0.04 2.99 2.82 1suwC1 LYS 58 HE3 -0.02 0.08 -0.21 -0.04 2.99 2.80 1suwC1 LEU 59 H -0.04 0.46 -0.14 -0.55 8.37 8.11 1suwC1 LEU 59 HA -0.04 0.07 1.01 -0.75 4.35 4.64 1suwC1 LEU 59 HB2 -0.04 -0.01 0.03 -0.04 1.64 1.58 1suwC1 LEU 59 HB3 -0.03 0.26 -0.11 -0.04 1.64 1.72 1suwC1 LEU 59 HG -0.06 -0.02 -0.21 -0.04 1.64 1.31 1suwC1 LEU 59 HD13 -0.06 -0.03 -0.16 -0.04 0.93 0.63 1suwC1 LEU 59 HD23 -0.05 0.02 -0.19 -0.04 0.89 0.62 1suwC1 LYS 60 H -0.06 0.07 0.14 -0.55 8.42 8.02 1suwC1 LYS 60 HA -0.18 0.14 0.66 -0.75 4.32 4.18 1suwC1 LYS 60 HB2 -0.19 0.02 0.07 -0.04 1.87 1.73 1suwC1 LYS 60 HB3 -0.16 -0.14 0.21 -0.04 1.79 1.66 1suwC1 LYS 60 HG2 -1.11 -0.01 -0.10 -0.04 1.46 0.20 1suwC1 LYS 60 HG3 -0.78 0.03 0.01 -0.04 1.46 0.68 1suwC1 LYS 60 HD2 -0.29 0.02 0.01 -0.04 1.69 1.38 1suwC1 LYS 60 HD3 -0.27 -0.03 0.01 -0.04 1.68 1.34 1suwC1 LYS 60 HE2 -0.96 -0.02 -0.04 -0.04 2.99 1.93 1suwC1 LYS 60 HE3 -0.60 0.02 -0.03 -0.04 2.99 2.34 1suwC1 ARG 61 H -0.01 0.02 0.17 -0.55 8.46 8.10 1suwC1 ARG 61 HA 0.16 0.07 0.49 -0.75 4.34 4.31 1suwC1 ARG 61 HB2 0.08 -0.06 0.13 -0.04 1.90 2.01 1suwC1 ARG 61 HB3 0.04 0.03 0.12 -0.04 1.80 1.95 1suwC1 ARG 61 HG2 0.05 0.06 -0.11 -0.04 1.67 1.64 1suwC1 ARG 61 HG3 0.08 -0.01 0.04 -0.04 1.67 1.75 1suwC1 ARG 61 HD2 0.05 -0.02 -0.00 -0.04 3.22 3.21 1suwC1 ARG 61 HD3 0.06 -0.06 0.02 -0.04 3.22 3.20 1suwC1 CYS 62 H 0.04 0.13 0.05 -0.55 8.50 8.17 1suwC1 CYS 62 HA -0.01 0.28 1.16 -0.75 4.58 5.25 1suwC1 CYS 62 HB2 -0.02 0.14 -0.20 -0.04 2.97 2.85 1suwC1 CYS 62 HB3 -0.04 0.01 0.13 -0.04 2.97 3.03 1suwC1 PRO 63 HA 0.02 0.10 0.42 -0.51 4.44 4.48 1suwC1 PRO 63 HB2 0.11 -0.06 -0.29 -0.04 2.28 2.00 1suwC1 PRO 63 HB3 0.10 0.23 -0.00 -0.04 2.02 2.30 1suwC1 PRO 63 HG2 0.00 -0.12 -0.10 -0.04 2.03 1.77 1suwC1 PRO 63 HG3 0.06 0.21 -0.04 -0.04 2.03 2.22 1suwC1 PRO 63 HD2 -0.01 0.09 0.15 -0.04 3.68 3.88 1suwC1 PRO 63 HD3 0.03 0.14 -0.05 -0.04 3.65 3.72 1suwC1 PRO 64 HA -0.28 0.12 0.20 -0.51 4.44 3.97 1suwC1 PRO 64 HB2 -0.99 -0.05 0.01 -0.04 2.28 1.21 1suwC1 PRO 64 HB3 -1.10 -0.03 -0.18 -0.04 2.02 0.67 1suwC1 PRO 64 HG2 -0.33 0.06 0.05 -0.04 2.03 1.77 1suwC1 PRO 64 HG3 -0.26 -0.00 0.03 -0.04 2.03 1.75 1suwC1 PRO 64 HD2 0.10 0.51 0.39 -0.04 3.68 4.63 1suwC1 PRO 64 HD3 0.01 0.08 0.27 -0.04 3.65 3.98 1suwC1 ILE 65 H -0.12 0.44 0.48 -0.55 8.25 8.50 1suwC1 ILE 65 HA 0.24 0.24 1.04 -0.75 4.18 4.94 1suwC1 ILE 65 HB 0.09 -0.05 0.13 -0.04 1.89 2.02 1suwC1 ILE 65 HG12 -0.02 -0.03 -0.12 -0.04 1.49 1.28 1suwC1 ILE 65 HG13 -0.19 0.35 0.07 -0.04 1.21 1.41 1suwC1 ILE 65 HG23 0.20 -0.06 -0.22 -0.04 0.93 0.80 1suwC1 ILE 65 HD13 -0.21 -0.05 -0.05 -0.04 0.88 0.53 1suwC1 PHE 66 H 0.45 0.90 0.41 -0.55 8.34 9.54 1suwC1 PHE 66 HA -0.13 0.12 0.90 -0.75 4.62 4.75 1suwC1 PHE 66 HB2 -0.26 0.07 -0.02 -0.04 3.15 2.90 1suwC1 PHE 66 HB3 0.09 0.01 0.17 -0.04 3.06 3.30 1suwC1 PHE 66 HD2 -0.26 -0.01 -0.10 -0.04 7.28 6.86 1suwC1 PHE 66 HE2 0.02 -0.01 -0.21 -0.04 7.38 7.14 1suwC1 PHE 66 HZ 0.06 -0.07 -0.25 -0.04 7.32 7.02 1suwC1 GLY 67 H 0.47 0.23 0.12 -0.55 8.43 8.71 1suwC1 GLY 67 HA2 0.04 0.17 0.94 -0.51 4.01 4.64 1suwC1 GLY 67 HA3 0.04 0.02 0.27 -0.51 4.01 3.83 1suwC1 ILE 68 H -0.02 1.00 0.34 -0.55 8.25 9.02 1suwC1 ILE 68 HA -0.09 0.23 0.92 -0.75 4.18 4.48 1suwC1 ILE 68 HB -0.04 -0.03 0.15 -0.04 1.89 1.93 1suwC1 ILE 68 HG12 0.18 0.02 -0.24 -0.04 1.49 1.40 1suwC1 ILE 68 HG13 0.10 0.03 -0.36 -0.04 1.21 0.94 1suwC1 ILE 68 HG23 -0.10 -0.01 -0.35 -0.04 0.93 0.43 1suwC1 ILE 68 HD13 -0.14 -0.01 -0.19 -0.04 0.88 0.50 1suwC1 ASN 69 H -0.07 0.61 0.23 -0.55 8.53 8.76 1suwC1 ASN 69 HA -0.04 0.04 0.53 -0.75 4.76 4.54 1suwC1 ASN 69 HB2 -0.08 -0.06 -0.01 -0.04 2.88 2.69 1suwC1 ASN 69 HB3 -0.05 0.07 -0.02 -0.04 2.79 2.75 1suwC1 ASN 69 HD21 -0.05 0.09 -0.63 -0.04 7.03 6.41 1suwC1 ASN 69 HD22 -0.05 0.06 -0.23 -0.04 7.74 7.48 1suwC1 THR 70 H -0.01 1.17 0.59 -0.55 8.28 9.47 1suwC1 THR 70 HA 0.01 0.06 0.51 -0.75 4.39 4.21 1suwC1 THR 70 HB 0.02 -0.09 0.31 -0.04 4.32 4.53 1suwC1 THR 70 HG23 0.01 0.00 -0.15 -0.04 1.22 1.04 1suwC1 GLY 71 H -0.02 -0.04 -0.09 -0.55 8.43 7.74 1suwC1 GLY 71 HA2 -0.00 0.33 1.07 -0.51 4.01 4.90 1suwC1 GLY 71 HA3 -0.01 -0.10 0.33 -0.51 4.01 3.72 1suwC1 ARG 72 H -0.03 -0.03 0.05 -0.55 8.46 7.90 1suwC1 ARG 72 HA -0.03 0.20 0.66 -0.75 4.34 4.43 1suwC1 ARG 72 HB2 -0.04 -0.13 0.26 -0.04 1.90 1.95 1suwC1 ARG 72 HB3 -0.04 0.10 0.15 -0.04 1.80 1.97 1suwC1 ARG 72 HG2 -0.02 0.12 -0.03 -0.04 1.67 1.70 1suwC1 ARG 72 HG3 -0.02 -0.08 -0.24 -0.04 1.67 1.29 1suwC1 ARG 72 HD2 -0.02 0.04 -0.01 -0.04 3.22 3.19 1suwC1 ARG 72 HD3 -0.03 -0.07 0.04 -0.04 3.22 3.12 1suwC1 VAL 73 H -0.06 0.10 0.18 -0.55 8.24 7.91 1suwC1 VAL 73 HA -0.07 0.28 0.97 -0.75 4.13 4.55 1suwC1 VAL 73 HB -0.10 -0.09 0.10 -0.04 2.12 1.99 1suwC1 VAL 73 HG13 -0.12 0.00 -0.11 -0.04 0.97 0.70 1suwC1 VAL 73 HG23 -0.07 0.03 -0.18 -0.04 0.95 0.69 1suwC1 GLY 74 H -0.10 0.33 -0.03 -0.55 8.43 8.08 1suwC1 GLY 74 HA2 -0.11 0.04 0.86 -0.51 4.01 4.29 1suwC1 GLY 74 HA3 -0.11 0.01 0.28 -0.51 4.01 3.68 1suwC1 LEU 75 H -0.16 0.18 0.00 -0.55 8.37 7.85 1suwC1 LEU 75 HA -0.20 0.15 0.39 -0.75 4.35 3.93 1suwC1 LEU 75 HB2 -0.21 -0.06 0.06 -0.04 1.64 1.40 1suwC1 LEU 75 HB3 -0.25 0.10 0.03 -0.04 1.64 1.48 1suwC1 LEU 75 HG -0.18 -0.11 -0.04 -0.04 1.64 1.27 1suwC1 LEU 75 HD13 -0.22 0.03 -0.03 -0.04 0.93 0.67 1suwC1 LEU 75 HD23 -0.21 0.02 -0.02 -0.04 0.89 0.65 1suwC1 LEU 76 H -0.21 -0.12 -0.29 -0.55 8.37 7.20 1suwC1 LEU 76 HA -0.49 0.29 0.70 -0.75 4.35 4.10 1suwC1 LEU 76 HB2 -0.16 -0.14 -0.05 -0.04 1.64 1.25 1suwC1 LEU 76 HB3 -0.35 0.08 0.06 -0.04 1.64 1.39 1suwC1 LEU 76 HG -0.21 -0.12 -0.07 -0.04 1.64 1.20 1suwC1 LEU 76 HD13 -0.05 0.00 -0.04 -0.04 0.93 0.80 1suwC1 LEU 76 HD23 -0.41 0.06 -0.13 -0.04 0.89 0.37 1suwC1 THR 77 H -0.23 0.19 -0.42 -0.55 8.28 7.28 1suwC1 THR 77 HA -0.20 0.13 0.67 -0.75 4.39 4.24 1suwC1 THR 77 HB -0.13 -0.03 -0.10 -0.04 4.32 4.01 1suwC1 THR 77 HG23 -0.08 -0.05 -0.32 -0.04 1.22 0.72 1suwC1 HIS 78 H -0.20 0.66 0.31 -0.55 8.41 8.64 1suwC1 HIS 78 HA -0.12 0.21 0.93 -0.75 4.63 4.90 1suwC1 HIS 78 HB2 -1.04 0.08 0.09 -0.04 3.26 2.35 1suwC1 HIS 78 HB3 -0.15 -0.01 0.07 -0.04 3.20 3.07 1suwC1 HIS 78 HD2 0.09 -0.03 -0.08 -0.04 6.97 6.90 1suwC1 HIS 78 HE1 0.31 0.13 0.15 -0.04 7.75 8.29 1suwC1 ALA 79 H -0.11 0.20 0.28 -0.55 8.40 8.22 1suwC1 ALA 79 HA 0.01 0.09 0.31 -0.75 4.34 3.99 1suwC1 ALA 79 HB3 0.13 0.04 -0.06 -0.04 1.41 1.49 1suwC1 SER 80 H 0.05 0.12 0.06 -0.55 8.46 8.15 1suwC1 SER 80 HA -0.01 0.34 0.83 -0.75 4.49 4.89 1suwC1 SER 80 HB2 -0.00 0.14 0.17 -0.04 3.95 4.21 1suwC1 SER 80 HB3 -0.01 0.07 -0.01 -0.04 3.93 3.95 1suwC1 PRO 81 HA 0.09 0.05 0.50 -0.51 4.44 4.56 1suwC1 PRO 81 HB2 -0.21 0.08 0.03 -0.04 2.28 2.14 1suwC1 PRO 81 HB3 -0.78 0.01 0.09 -0.04 2.02 1.30 1suwC1 PRO 81 HG2 -0.27 0.10 0.07 -0.04 2.03 1.89 1suwC1 PRO 81 HG3 -0.37 -0.01 -0.03 -0.04 2.03 1.58 1suwC1 PRO 81 HD2 -0.05 0.16 0.21 -0.04 3.68 3.96 1suwC1 PRO 81 HD3 -0.06 0.38 0.14 -0.04 3.65 4.07 1suwC1 GLU 82 H 0.03 0.14 -0.27 -0.55 8.60 7.95 1suwC1 GLU 82 HA 0.04 0.13 0.36 -0.75 4.29 4.06 1suwC1 GLU 82 HB2 0.02 0.02 -0.07 -0.04 2.09 2.02 1suwC1 GLU 82 HB3 0.02 0.06 0.11 -0.04 1.99 2.14 1suwC1 GLU 82 HG2 0.02 -0.12 0.05 -0.04 2.34 2.24 1suwC1 GLU 82 HG3 0.01 0.07 0.02 -0.04 2.34 2.40 1suwC1 ASN 83 H 0.11 0.22 -0.63 -0.55 8.53 7.68 1suwC1 ASN 83 HA -0.03 0.12 0.46 -0.75 4.76 4.56 1suwC1 ASN 83 HB2 0.01 -0.01 0.17 -0.04 2.88 3.01 1suwC1 ASN 83 HB3 0.02 0.15 -0.31 -0.04 2.79 2.61 1suwC1 ASN 83 HD21 0.05 0.05 0.03 -0.04 7.03 7.12 1suwC1 ASN 83 HD22 0.04 0.02 0.05 -0.04 7.74 7.80 1suwC1 PHE 84 H 0.25 0.26 0.03 -0.55 8.34 8.33 1suwC1 PHE 84 HA 0.16 0.10 0.43 -0.75 4.62 4.55 1suwC1 PHE 84 HB2 0.23 0.02 -0.09 -0.04 3.15 3.26 1suwC1 PHE 84 HB3 0.05 0.17 -0.02 -0.04 3.06 3.22 1suwC1 PHE 84 HD2 0.03 0.07 -0.10 -0.04 7.28 7.24 1suwC1 PHE 84 HE2 0.01 0.06 -0.10 -0.04 7.38 7.31 1suwC1 PHE 84 HZ 0.03 0.04 -0.52 -0.04 7.32 6.82 1suwC1 GLU 85 H -1.04 0.13 -0.12 -0.55 8.60 7.03 1suwC1 GLU 85 HA -0.57 0.11 0.29 -0.75 4.29 3.36 1suwC1 GLU 85 HB2 -0.36 -0.01 -0.02 -0.04 2.09 1.66 1suwC1 GLU 85 HB3 -0.33 0.10 -0.01 -0.04 1.99 1.71 1suwC1 GLU 85 HG2 -1.08 0.05 -0.05 -0.04 2.34 1.22 1suwC1 GLU 85 HG3 -1.31 -0.09 0.02 -0.04 2.34 0.92 1suwC1 VAL 86 H -0.16 0.07 -0.44 -0.55 8.24 7.16 1suwC1 VAL 86 HA -0.09 0.13 0.43 -0.75 4.13 3.84 1suwC1 VAL 86 HB -0.03 0.07 0.11 -0.04 2.12 2.23 1suwC1 VAL 86 HG13 -0.02 0.01 -0.10 -0.04 0.97 0.82 1suwC1 VAL 86 HG23 -0.07 -0.01 0.00 -0.04 0.95 0.83 1suwC1 GLU 87 H 0.03 0.34 -0.01 -0.55 8.60 8.41 1suwC1 GLU 87 HA 0.03 0.04 0.45 -0.75 4.29 4.05 1suwC1 GLU 87 HB2 0.28 0.02 0.08 -0.04 2.09 2.42 1suwC1 GLU 87 HB3 0.27 0.03 0.04 -0.04 1.99 2.29 1suwC1 GLU 87 HG2 0.07 -0.00 0.11 -0.04 2.34 2.48 1suwC1 GLU 87 HG3 0.11 0.05 0.08 -0.04 2.34 2.54 1suwC1 LEU 88 H -0.08 0.58 -0.35 -0.55 8.37 7.97 1suwC1 LEU 88 HA -1.22 0.02 0.38 -0.75 4.35 2.78 1suwC1 LEU 88 HB2 -0.09 0.26 0.01 -0.04 1.64 1.77 1suwC1 LEU 88 HB3 -0.21 0.07 -0.06 -0.04 1.64 1.40 1suwC1 LEU 88 HG -0.68 -0.06 -0.10 -0.04 1.64 0.76 1suwC1 LEU 88 HD13 0.14 -0.01 -0.18 -0.04 0.93 0.85 1suwC1 LEU 88 HD23 -0.56 0.01 -0.08 -0.04 0.89 0.21 1suwC1 LYS 89 H -0.17 0.38 -0.21 -0.55 8.42 7.87 1suwC1 LYS 89 HA -0.15 0.08 0.42 -0.75 4.32 3.91 1suwC1 LYS 89 HB2 -0.09 0.09 0.15 -0.04 1.87 1.99 1suwC1 LYS 89 HB3 -0.07 -0.02 0.03 -0.04 1.79 1.68 1suwC1 LYS 89 HG2 -0.08 -0.01 0.02 -0.04 1.46 1.35 1suwC1 LYS 89 HG3 -0.12 0.37 0.18 -0.04 1.46 1.85 1suwC1 LYS 89 HD2 -0.07 -0.05 0.01 -0.04 1.69 1.53 1suwC1 LYS 89 HD3 -0.05 -0.01 -0.01 -0.04 1.68 1.57 1suwC1 LYS 89 HE2 -0.10 -0.04 -0.03 -0.04 2.99 2.78 1suwC1 LYS 89 HE3 -0.06 -0.05 -0.03 -0.04 2.99 2.81 1suwC1 LYS 90 H -0.11 0.34 -0.19 -0.55 8.42 7.92 1suwC1 LYS 90 HA -0.05 0.04 0.43 -0.75 4.32 4.00 1suwC1 LYS 90 HB2 -0.03 0.09 0.10 -0.04 1.87 1.99 1suwC1 LYS 90 HB3 -0.01 -0.04 0.06 -0.04 1.79 1.76 1suwC1 LYS 90 HG2 -0.02 -0.02 0.02 -0.04 1.46 1.40 1suwC1 LYS 90 HG3 -0.04 0.27 0.09 -0.04 1.46 1.74 1suwC1 LYS 90 HD2 0.02 -0.03 -0.02 -0.04 1.69 1.62 1suwC1 LYS 90 HD3 0.01 -0.02 -0.00 -0.04 1.68 1.62 1suwC1 LYS 90 HE2 -0.00 0.00 -0.03 -0.04 2.99 2.92 1suwC1 LYS 90 HE3 -0.01 0.00 -0.14 -0.04 2.99 2.80 1suwC1 ALA 91 H -0.25 0.36 -0.34 -0.55 8.40 7.62 1suwC1 ALA 91 HA -0.14 -0.00 0.48 -0.75 4.34 3.93 1suwC1 ALA 91 HB3 -0.77 0.03 0.10 -0.04 1.41 0.73 1suwC1 VAL 92 H -0.44 0.60 0.01 -0.55 8.24 7.85 1suwC1 VAL 92 HA -0.17 0.04 0.35 -0.75 4.13 3.59 1suwC1 VAL 92 HB -0.40 -0.06 0.04 -0.04 2.12 1.66 1suwC1 VAL 92 HG13 -0.14 0.05 0.10 -0.04 0.97 0.94 1suwC1 VAL 92 HG23 0.04 0.01 -0.12 -0.04 0.95 0.84 1suwC1 GLU 93 H -0.07 0.43 -0.29 -0.55 8.60 8.12 1suwC1 GLU 93 HA 0.03 0.08 0.44 -0.75 4.29 4.08 1suwC1 GLU 93 HB2 -0.03 0.18 0.21 -0.04 2.09 2.40 1suwC1 GLU 93 HB3 0.00 -0.07 -0.04 -0.04 1.99 1.85 1suwC1 GLU 93 HG2 -0.00 -0.03 0.01 -0.04 2.34 2.28 1suwC1 GLU 93 HG3 -0.02 0.01 0.01 -0.04 2.34 2.30 1suwC1 LYS 94 H 0.02 0.48 0.03 -0.55 8.42 8.39 1suwC1 LYS 94 HA 0.07 0.02 0.46 -0.75 4.32 4.12 1suwC1 LYS 94 HB2 0.06 0.02 0.18 -0.04 1.87 2.09 1suwC1 LYS 94 HB3 0.06 -0.09 0.05 -0.04 1.79 1.78 1suwC1 LYS 94 HG2 0.03 -0.04 0.05 -0.04 1.46 1.46 1suwC1 LYS 94 HG3 0.02 0.15 0.18 -0.04 1.46 1.76 1suwC1 LYS 94 HD2 0.02 -0.06 0.03 -0.04 1.69 1.64 1suwC1 LYS 94 HD3 0.04 -0.01 0.03 -0.04 1.68 1.69 1suwC1 LYS 94 HE2 0.04 0.01 0.02 -0.04 2.99 3.02 1suwC1 LYS 94 HE3 0.03 0.00 0.02 -0.04 2.99 3.00 1suwC1 PHE 95 H 0.15 0.49 -0.17 -0.55 8.34 8.25 1suwC1 PHE 95 HA 0.26 0.09 0.29 -0.75 4.62 4.50 1suwC1 PHE 95 HB2 0.05 0.19 -0.31 -0.04 3.15 3.05 1suwC1 PHE 95 HB3 0.05 -0.01 0.16 -0.04 3.06 3.22 1suwC1 PHE 95 HD2 0.05 0.06 0.08 -0.04 7.28 7.43 1suwC1 PHE 95 HE2 0.10 -0.05 -0.04 -0.04 7.38 7.35 1suwC1 PHE 95 HZ 0.19 0.11 -0.08 -0.04 7.32 7.51 1suwC1 GLU 96 H 0.10 0.04 -0.12 -0.55 8.60 8.07 1suwC1 GLU 96 HA 0.06 0.15 0.74 -0.75 4.29 4.49 1suwC1 GLU 96 HB2 0.07 -0.10 0.10 -0.04 2.09 2.13 1suwC1 GLU 96 HB3 0.05 0.02 0.02 -0.04 1.99 2.04 1suwC1 GLU 96 HG2 0.06 0.11 -0.04 -0.04 2.34 2.43 1suwC1 GLU 96 HG3 0.07 -0.01 -0.10 -0.04 2.34 2.26 1suwC1 VAL 97 H -0.01 0.17 0.19 -0.55 8.24 8.04 1suwC1 VAL 97 HA -0.11 0.19 1.05 -0.75 4.13 4.51 1suwC1 VAL 97 HB -0.13 0.06 -0.01 -0.04 2.12 1.99 1suwC1 VAL 97 HG13 -0.06 -0.01 -0.19 -0.04 0.97 0.67 1suwC1 VAL 97 HG23 -0.35 0.03 -0.08 -0.04 0.95 0.51 1suwC1 GLU 98 H -0.00 0.68 0.30 -0.55 8.60 9.03 1suwC1 GLU 98 HA -0.04 0.10 0.80 -0.75 4.29 4.40 1suwC1 GLU 98 HB2 0.15 -0.07 -0.30 -0.04 2.09 1.82 1suwC1 GLU 98 HB3 0.19 -0.01 -0.11 -0.04 1.99 2.02 1suwC1 GLU 98 HG2 -0.10 0.04 -0.06 -0.04 2.34 2.18 1suwC1 GLU 98 HG3 0.07 0.04 0.07 -0.04 2.34 2.48 1suwC1 ARG 99 H -0.24 0.17 0.17 -0.55 8.46 8.00 1suwC1 ARG 99 HA -0.09 0.40 1.24 -0.75 4.34 5.13 1suwC1 ARG 99 HB2 -0.12 -0.05 0.03 -0.04 1.90 1.71 1suwC1 ARG 99 HB3 -0.07 0.03 -0.07 -0.04 1.80 1.65 1suwC1 ARG 99 HG2 -0.07 0.12 -0.25 -0.04 1.67 1.44 1suwC1 ARG 99 HG3 -0.08 -0.11 -0.35 -0.04 1.67 1.09 1suwC1 ARG 99 HD2 -0.06 -0.04 -0.08 -0.04 3.22 3.00 1suwC1 ARG 99 HD3 -0.05 0.04 -0.11 -0.04 3.22 3.06 1suwC1 PHE 100 H 0.12 0.62 0.30 -0.55 8.34 8.83 1suwC1 PHE 100 HA 0.03 0.18 0.91 -0.75 4.62 4.98 1suwC1 PHE 100 HB2 0.14 -0.04 0.13 -0.04 3.15 3.34 1suwC1 PHE 100 HB3 0.02 0.01 0.10 -0.04 3.06 3.14 1suwC1 PHE 100 HD2 0.14 0.06 -0.03 -0.04 7.28 7.41 1suwC1 PHE 100 HE2 -0.25 0.02 -0.18 -0.04 7.38 6.94 1suwC1 PHE 100 HZ -0.27 -0.07 -0.11 -0.04 7.32 6.83 1suwC1 PRO 101 HA 0.04 0.04 0.42 -0.51 4.44 4.43 1suwC1 PRO 101 HB2 -0.02 -0.04 0.03 -0.04 2.28 2.21 1suwC1 PRO 101 HB3 -0.01 0.10 0.08 -0.04 2.02 2.15 1suwC1 PRO 101 HG2 -0.01 -0.03 0.10 -0.04 2.03 2.04 1suwC1 PRO 101 HG3 -0.01 0.09 0.07 -0.04 2.03 2.14 1suwC1 PRO 101 HD2 0.12 0.04 0.23 -0.04 3.68 4.02 1suwC1 PRO 101 HD3 0.05 0.22 0.26 -0.04 3.65 4.15 1suwC1 ARG 102 H 0.06 0.19 0.11 -0.55 8.46 8.26 1suwC1 ARG 102 HA 0.08 0.27 0.99 -0.75 4.34 4.92 1suwC1 ARG 102 HB2 0.09 0.21 0.00 -0.04 1.90 2.17 1suwC1 ARG 102 HB3 0.08 -0.06 -0.04 -0.04 1.80 1.74 1suwC1 ARG 102 HG2 0.07 -0.16 -0.32 -0.04 1.67 1.23 1suwC1 ARG 102 HG3 0.10 0.04 -0.28 -0.04 1.67 1.48 1suwC1 ARG 102 HD2 0.06 -0.13 -0.20 -0.04 3.22 2.90 1suwC1 ARG 102 HD3 0.08 0.32 -0.11 -0.04 3.22 3.46 1suwC1 VAL 103 H 0.09 0.58 0.33 -0.55 8.24 8.69 1suwC1 VAL 103 HA 0.11 0.20 1.01 -0.75 4.13 4.70 1suwC1 VAL 103 HB 0.16 -0.03 -0.04 -0.04 2.12 2.16 1suwC1 VAL 103 HG13 0.19 0.02 -0.20 -0.04 0.97 0.94 1suwC1 VAL 103 HG23 0.20 -0.00 -0.32 -0.04 0.95 0.78 1suwC1 SER 104 H 0.10 0.50 0.31 -0.55 8.46 8.82 1suwC1 SER 104 HA 0.04 0.11 0.74 -0.75 4.49 4.62 1suwC1 SER 104 HB2 0.03 0.16 0.07 -0.04 3.95 4.17 1suwC1 SER 104 HB3 0.05 0.06 -0.09 -0.04 3.93 3.91 1suwC1 CYS 105 H -0.00 0.21 0.14 -0.55 8.50 8.29 1suwC1 CYS 105 HA -0.03 0.49 1.21 -0.75 4.58 5.50 1suwC1 CYS 105 HB2 -0.11 -0.01 0.01 -0.04 2.97 2.82 1suwC1 CYS 105 HB3 -0.05 -0.02 -0.07 -0.04 2.97 2.78 1suwC1 SER 106 H -0.06 0.34 0.29 -0.55 8.46 8.48 1suwC1 SER 106 HA -0.02 0.17 0.42 -0.75 4.49 4.30 1suwC1 SER 106 HB2 -0.02 0.06 0.10 -0.04 3.95 4.05 1suwC1 SER 106 HB3 -0.02 0.04 0.14 -0.04 3.93 4.05 1suwC1 ALA 107 H -0.11 0.00 -0.25 -0.55 8.40 7.50 1suwC1 ALA 107 HA -0.04 0.12 0.45 -0.75 4.34 4.12 1suwC1 ALA 107 HB3 -0.15 0.00 -0.05 -0.04 1.41 1.17 1suwC1 MET 108 H -0.04 0.16 -0.48 -0.55 8.47 7.56 1suwC1 MET 108 HA -0.01 0.19 0.72 -0.75 4.52 4.66 1suwC1 MET 108 HB2 -0.02 -0.04 0.11 -0.04 2.15 2.16 1suwC1 MET 108 HB3 -0.01 -0.01 0.04 -0.04 2.03 2.01 1suwC1 MET 108 HG2 -0.01 0.16 -0.29 -0.04 2.63 2.45 1suwC1 MET 108 HG3 -0.03 -0.15 -0.43 -0.04 2.56 1.91 1suwC1 MET 108 HE3 -0.01 -0.02 -0.18 -0.04 2.10 1.84 1suwC1 PRO 109 HA -0.00 0.08 0.34 -0.51 4.44 4.34 1suwC1 PRO 109 HB2 -0.01 -0.03 0.03 -0.04 2.28 2.23 1suwC1 PRO 109 HB3 -0.00 0.01 0.04 -0.04 2.02 2.03 1suwC1 PRO 109 HG2 -0.00 0.00 0.03 -0.04 2.03 2.02 1suwC1 PRO 109 HG3 -0.00 0.13 0.06 -0.04 2.03 2.18 1suwC1 PRO 109 HD2 -0.01 0.06 0.04 -0.04 3.68 3.73 1suwC1 PRO 109 HD3 -0.01 0.28 -0.55 -0.04 3.65 3.33 1suwC1 ASP 110 H -0.02 0.04 -0.29 -0.55 8.40 7.59 1suwC1 ASP 110 HA -0.04 0.26 0.96 -0.75 4.63 5.07 1suwC1 ASP 110 HB2 -0.03 -0.03 0.03 -0.04 2.71 2.64 1suwC1 ASP 110 HB3 -0.05 0.03 0.15 -0.04 2.70 2.79 1suwC1 VAL 111 H -0.01 0.53 -0.03 -0.55 8.24 8.18 1suwC1 VAL 111 HA -0.02 0.23 0.97 -0.75 4.13 4.55 1suwC1 VAL 111 HB -0.00 -0.00 0.06 -0.04 2.12 2.13 1suwC1 VAL 111 HG13 -0.01 -0.02 -0.08 -0.04 0.97 0.82 1suwC1 VAL 111 HG23 -0.00 0.08 0.03 -0.04 0.95 1.02 1suwC1 LEU 112 H -0.00 0.23 0.18 -0.55 8.37 8.23 1suwC1 LEU 112 HA 0.04 0.38 0.98 -0.75 4.35 5.00 1suwC1 LEU 112 HB2 0.02 0.05 0.01 -0.04 1.64 1.68 1suwC1 LEU 112 HB3 0.06 -0.05 -0.01 -0.04 1.64 1.59 1suwC1 LEU 112 HG -0.03 0.00 -0.18 -0.04 1.64 1.39 1suwC1 LEU 112 HD13 0.02 0.07 0.05 -0.04 0.93 1.03 1suwC1 LEU 112 HD23 0.06 0.00 -0.22 -0.04 0.89 0.69 1suwC1 ALA 113 H 0.06 0.58 0.32 -0.55 8.40 8.81 1suwC1 ALA 113 HA 0.04 0.13 0.93 -0.75 4.34 4.69 1suwC1 ALA 113 HB3 0.06 -0.05 -0.05 -0.04 1.41 1.33 1suwC1 LEU 114 H 0.05 0.08 0.19 -0.55 8.37 8.14 1suwC1 LEU 114 HA 0.07 0.31 0.81 -0.75 4.35 4.78 1suwC1 LEU 114 HB2 0.07 0.08 0.05 -0.04 1.64 1.80 1suwC1 LEU 114 HB3 0.05 -0.09 0.05 -0.04 1.64 1.62 1suwC1 LEU 114 HG 0.17 0.08 -0.00 -0.04 1.64 1.84 1suwC1 LEU 114 HD13 0.12 -0.01 -0.09 -0.04 0.93 0.91 1suwC1 LEU 114 HD23 0.08 0.03 0.04 -0.04 0.89 1.00 1suwC1 ASN 115 H 0.04 -0.04 0.15 -0.55 8.53 8.14 1suwC1 ASN 115 HA 0.02 0.13 0.68 -0.75 4.76 4.84 1suwC1 ASN 115 HB2 0.04 -0.06 0.23 -0.04 2.88 3.05 1suwC1 ASN 115 HB3 0.04 -0.02 0.02 -0.04 2.79 2.80 1suwC1 ASN 115 HD21 -0.03 0.01 -0.04 -0.04 7.03 6.94 1suwC1 ASN 115 HD22 0.00 0.00 0.01 -0.04 7.74 7.71 1suwC1 GLU 116 H 0.06 0.08 0.22 -0.55 8.60 8.42 1suwC1 GLU 116 HA 0.10 0.25 0.48 -0.75 4.29 4.36 1suwC1 GLU 116 HB2 0.06 0.14 -0.31 -0.04 2.09 1.93 1suwC1 GLU 116 HB3 0.07 0.05 -0.33 -0.04 1.99 1.74 1suwC1 GLU 116 HG2 0.07 0.05 -0.63 -0.04 2.34 1.79 1suwC1 GLU 116 HG3 0.06 0.00 -0.28 -0.04 2.34 2.09 1suwC1 ILE 117 H 0.06 0.69 0.25 -0.55 8.25 8.70 1suwC1 ILE 117 HA 0.03 0.23 0.93 -0.75 4.18 4.62 1suwC1 ILE 117 HB 0.01 0.02 0.13 -0.04 1.89 2.01 1suwC1 ILE 117 HG12 0.06 -0.07 -0.29 -0.04 1.49 1.15 1suwC1 ILE 117 HG13 0.02 -0.00 -0.20 -0.04 1.21 0.99 1suwC1 ILE 117 HG23 -0.03 0.00 -0.21 -0.04 0.93 0.65 1suwC1 ILE 117 HD13 0.02 0.03 -0.08 -0.04 0.88 0.80 1suwC1 ALA 118 H 0.05 0.63 0.30 -0.55 8.40 8.82 1suwC1 ALA 118 HA 0.00 0.27 1.10 -0.75 4.34 4.96 1suwC1 ALA 118 HB3 0.01 -0.02 -0.08 -0.04 1.41 1.27 1suwC1 VAL 119 H 0.05 0.72 0.29 -0.55 8.24 8.76 1suwC1 VAL 119 HA 0.14 0.37 1.08 -0.75 4.13 4.98 1suwC1 VAL 119 HB 0.15 -0.04 0.15 -0.04 2.12 2.33 1suwC1 VAL 119 HG13 0.32 0.01 -0.22 -0.04 0.97 1.03 1suwC1 VAL 119 HG23 0.05 -0.01 -0.24 -0.04 0.95 0.71 1suwC1 LEU 120 H 0.10 0.51 0.23 -0.55 8.37 8.67 1suwC1 LEU 120 HA 0.04 0.19 1.13 -0.75 4.35 4.95 1suwC1 LEU 120 HB2 0.06 0.05 -0.05 -0.04 1.64 1.66 1suwC1 LEU 120 HB3 0.04 0.07 0.13 -0.04 1.64 1.84 1suwC1 LEU 120 HG 0.02 -0.08 -0.43 -0.04 1.64 1.11 1suwC1 LEU 120 HD13 0.10 0.00 -0.24 -0.04 0.93 0.76 1suwC1 LEU 120 HD23 0.15 -0.00 -0.14 -0.04 0.89 0.86 1suwC1 SER 121 H 0.01 0.38 0.28 -0.55 8.46 8.58 1suwC1 SER 121 HA -0.02 0.13 0.71 -0.75 4.49 4.56 1suwC1 SER 121 HB2 -0.02 -0.08 0.09 -0.04 3.95 3.90 1suwC1 SER 121 HB3 -0.01 0.01 0.07 -0.04 3.93 3.95 1suwC1 ARG 122 H -0.03 0.41 0.25 -0.55 8.46 8.54 1suwC1 ARG 122 HA 0.01 0.04 0.39 -0.75 4.34 4.02 1suwC1 ARG 122 HB2 -0.02 0.01 0.10 -0.04 1.90 1.94 1suwC1 ARG 122 HB3 -0.01 -0.04 -0.05 -0.04 1.80 1.66 1suwC1 ARG 122 HG2 -0.00 -0.04 -0.16 -0.04 1.67 1.42 1suwC1 ARG 122 HG3 -0.03 0.06 -0.35 -0.04 1.67 1.30 1suwC1 ARG 122 HD2 -0.04 -0.01 -0.05 -0.04 3.22 3.08 1suwC1 ARG 122 HD3 -0.02 -0.03 -0.06 -0.04 3.22 3.07 1suwC1 LYS 123 H -0.01 0.10 -0.04 -0.55 8.42 7.91 1suwC1 LYS 123 HA -0.01 0.20 0.87 -0.75 4.32 4.63 1suwC1 LYS 123 HB2 -0.02 -0.03 0.07 -0.04 1.87 1.85 1suwC1 LYS 123 HB3 -0.01 0.10 0.01 -0.04 1.79 1.85 1suwC1 LYS 123 HG2 -0.01 0.03 -0.06 -0.04 1.46 1.39 1suwC1 LYS 123 HG3 -0.02 -0.08 -0.06 -0.04 1.46 1.26 1suwC1 LYS 123 HD2 -0.02 -0.00 -0.00 -0.04 1.69 1.62 1suwC1 LYS 123 HD3 -0.01 0.03 -0.01 -0.04 1.68 1.65 1suwC1 LYS 123 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.92 1suwC1 LYS 123 HE3 -0.01 0.00 -0.02 -0.04 2.99 2.92 1suwC1 PRO 124 HA -0.00 0.07 0.43 -0.51 4.44 4.44 1suwC1 PRO 124 HB2 -0.01 0.01 -0.02 -0.04 2.28 2.23 1suwC1 PRO 124 HB3 -0.00 -0.00 0.09 -0.04 2.02 2.07 1suwC1 PRO 124 HG2 -0.00 0.01 0.06 -0.04 2.03 2.06 1suwC1 PRO 124 HG3 0.00 0.08 0.03 -0.04 2.03 2.10 1suwC1 PRO 124 HD2 -0.01 0.07 0.17 -0.04 3.68 3.87 1suwC1 PRO 124 HD3 -0.00 0.22 0.26 -0.04 3.65 4.09 1suwC1 ALA 125 H -0.01 0.11 0.14 -0.55 8.40 8.10 1suwC1 ALA 125 HA -0.02 -0.01 0.32 -0.75 4.34 3.87 1suwC1 ALA 125 HB3 -0.02 0.05 -0.03 -0.04 1.41 1.37 1suwC1 LYS 126 H -0.02 0.26 -0.47 -0.55 8.42 7.64 1suwC1 LYS 126 HA -0.04 0.09 0.89 -0.75 4.32 4.51 1suwC1 LYS 126 HB2 -0.02 0.13 0.01 -0.04 1.87 1.94 1suwC1 LYS 126 HB3 -0.03 0.02 0.02 -0.04 1.79 1.76 1suwC1 LYS 126 HG2 -0.03 0.01 -0.03 -0.04 1.46 1.37 1suwC1 LYS 126 HG3 -0.02 0.14 -0.28 -0.04 1.46 1.26 1suwC1 LYS 126 HD2 -0.02 -0.06 -0.02 -0.04 1.69 1.55 1suwC1 LYS 126 HD3 -0.03 -0.02 0.01 -0.04 1.68 1.61 1suwC1 LYS 126 HE2 -0.02 0.00 -0.01 -0.04 2.99 2.91 1suwC1 LYS 126 HE3 -0.02 0.01 -0.04 -0.04 2.99 2.91 1suwC1 MET 127 H -0.05 0.07 0.10 -0.55 8.47 8.05 1suwC1 MET 127 HA -0.03 0.21 0.57 -0.75 4.52 4.52 1suwC1 MET 127 HB2 -0.05 -0.05 0.02 -0.04 2.15 2.04 1suwC1 MET 127 HB3 -0.02 -0.02 0.04 -0.04 2.03 2.00 1suwC1 MET 127 HG2 -0.06 0.02 -0.20 -0.04 2.63 2.36 1suwC1 MET 127 HG3 -0.10 -0.02 -0.07 -0.04 2.56 2.32 1suwC1 MET 127 HE3 -0.30 -0.00 -0.02 -0.04 2.10 1.74 1suwC1 ILE 128 H -0.01 0.62 0.37 -0.55 8.25 8.68 1suwC1 ILE 128 HA -0.02 0.13 0.82 -0.75 4.18 4.36 1suwC1 ILE 128 HB -0.03 -0.02 -0.10 -0.04 1.89 1.70 1suwC1 ILE 128 HG12 -0.00 0.11 -0.09 -0.04 1.49 1.47 1suwC1 ILE 128 HG13 0.01 -0.07 -0.12 -0.04 1.21 0.99 1suwC1 ILE 128 HG23 -0.04 0.02 -0.11 -0.04 0.93 0.76 1suwC1 ILE 128 HD13 0.03 -0.01 -0.39 -0.04 0.88 0.47 1suwC1 ASP 129 H -0.02 0.14 0.15 -0.55 8.40 8.12 1suwC1 ASP 129 HA 0.01 0.12 0.73 -0.75 4.63 4.74 1suwC1 ASP 129 HB2 -0.00 -0.02 0.09 -0.04 2.71 2.74 1suwC1 ASP 129 HB3 -0.01 -0.04 0.15 -0.04 2.70 2.76 1suwC1 VAL 130 H 0.00 0.77 0.35 -0.55 8.24 8.82 1suwC1 VAL 130 HA -0.03 0.36 1.16 -0.75 4.13 4.86 1suwC1 VAL 130 HB -0.03 0.03 0.03 -0.04 2.12 2.11 1suwC1 VAL 130 HG13 -0.23 -0.03 -0.25 -0.04 0.97 0.43 1suwC1 VAL 130 HG23 0.03 0.00 -0.31 -0.04 0.95 0.63 1suwC1 ALA 131 H -0.07 0.55 0.39 -0.55 8.40 8.73 1suwC1 ALA 131 HA -0.07 0.22 1.12 -0.75 4.34 4.85 1suwC1 ALA 131 HB3 -0.04 -0.02 0.08 -0.04 1.41 1.39 1suwC1 LEU 132 H -0.11 0.85 0.42 -0.55 8.37 8.98 1suwC1 LEU 132 HA -0.17 0.36 1.20 -0.75 4.35 4.99 1suwC1 LEU 132 HB2 -0.47 0.00 -0.18 -0.04 1.64 0.95 1suwC1 LEU 132 HB3 -0.15 -0.06 0.04 -0.04 1.64 1.43 1suwC1 LEU 132 HG -0.09 -0.05 -0.27 -0.04 1.64 1.19 1suwC1 LEU 132 HD13 -0.20 0.03 -0.05 -0.04 0.93 0.68 1suwC1 LEU 132 HD23 0.03 0.00 -0.17 -0.04 0.89 0.72 1suwC1 ARG 133 H -0.09 0.61 0.38 -0.55 8.46 8.81 1suwC1 ARG 133 HA -0.06 0.18 0.87 -0.75 4.34 4.58 1suwC1 ARG 133 HB2 -0.04 -0.05 -0.04 -0.04 1.90 1.72 1suwC1 ARG 133 HB3 -0.04 -0.01 -0.30 -0.04 1.80 1.42 1suwC1 ARG 133 HG2 -0.04 -0.02 -0.15 -0.04 1.67 1.42 1suwC1 ARG 133 HG3 -0.05 -0.05 -0.55 -0.04 1.67 0.97 1suwC1 ARG 133 HD2 -0.02 0.18 -0.16 -0.04 3.22 3.17 1suwC1 ARG 133 HD3 -0.02 -0.03 -0.12 -0.04 3.22 3.01 1suwC1 VAL 134 H -0.04 0.55 0.16 -0.55 8.24 8.36 1suwC1 VAL 134 HA -0.03 0.47 1.07 -0.75 4.13 4.89 1suwC1 VAL 134 HB -0.02 0.02 -0.03 -0.04 2.12 2.04 1suwC1 VAL 134 HG13 -0.04 0.00 -0.12 -0.04 0.97 0.78 1suwC1 VAL 134 HG23 0.02 -0.03 -0.15 -0.04 0.95 0.75 1suwC1 ASP 135 H 0.00 0.62 0.30 -0.55 8.40 8.78 1suwC1 ASP 135 HA 0.01 0.01 0.39 -0.75 4.63 4.29 1suwC1 ASP 135 HB2 0.01 0.07 -0.20 -0.04 2.71 2.55 1suwC1 ASP 135 HB3 0.01 0.04 0.29 -0.04 2.70 3.00 1suwC1 GLY 136 H -0.01 0.09 -0.44 -0.55 8.43 7.52 1suwC1 GLY 136 HA2 -0.01 -0.02 0.24 -0.51 4.01 3.71 1suwC1 GLY 136 HA3 -0.01 0.16 0.55 -0.51 4.01 4.21 1suwC1 VAL 137 H -0.01 0.36 -0.34 -0.55 8.24 7.69 1suwC1 VAL 137 HA -0.02 0.07 0.58 -0.75 4.13 4.01 1suwC1 VAL 137 HB -0.02 -0.01 0.06 -0.04 2.12 2.11 1suwC1 VAL 137 HG13 -0.02 0.00 0.04 -0.04 0.97 0.96 1suwC1 VAL 137 HG23 -0.03 -0.02 -0.22 -0.04 0.95 0.65 1suwC1 GLU 138 H -0.02 0.12 0.19 -0.55 8.60 8.33 1suwC1 GLU 138 HA -0.04 0.12 0.66 -0.75 4.29 4.27 1suwC1 GLU 138 HB2 -0.02 -0.03 0.19 -0.04 2.09 2.19 1suwC1 GLU 138 HB3 -0.03 0.01 0.01 -0.04 1.99 1.94 1suwC1 GLU 138 HG2 -0.03 0.03 0.01 -0.04 2.34 2.31 1suwC1 GLU 138 HG3 -0.02 0.02 0.06 -0.04 2.34 2.36 1suwC1 VAL 139 H -0.07 0.52 0.42 -0.55 8.24 8.56 1suwC1 VAL 139 HA -0.10 0.17 0.83 -0.75 4.13 4.27 1suwC1 VAL 139 HB -0.15 -0.00 -0.01 -0.04 2.12 1.92 1suwC1 VAL 139 HG13 -0.08 -0.01 -0.15 -0.04 0.97 0.69 1suwC1 VAL 139 HG23 -0.32 -0.01 -0.17 -0.04 0.95 0.42 1suwC1 ASP 140 H -0.05 0.32 0.27 -0.55 8.40 8.39 1suwC1 ASP 140 HA 0.02 0.10 0.43 -0.75 4.63 4.44 1suwC1 ASP 140 HB2 0.10 0.17 -0.52 -0.04 2.71 2.42 1suwC1 ASP 140 HB3 0.06 -0.07 -0.19 -0.04 2.70 2.46 1suwC1 ARG 141 H 0.04 0.35 0.13 -0.55 8.46 8.43 1suwC1 ARG 141 HA -0.03 0.32 0.97 -0.75 4.34 4.85 1suwC1 ARG 141 HB2 -0.01 -0.02 -0.08 -0.04 1.90 1.75 1suwC1 ARG 141 HB3 0.01 -0.03 0.10 -0.04 1.80 1.85 1suwC1 ARG 141 HG2 0.01 0.00 -0.21 -0.04 1.67 1.43 1suwC1 ARG 141 HG3 -0.01 0.02 -0.10 -0.04 1.67 1.54 1suwC1 ARG 141 HD2 -0.00 -0.02 -0.06 -0.04 3.22 3.10 1suwC1 ARG 141 HD3 0.01 -0.01 -0.05 -0.04 3.22 3.12 1suwC1 ILE 142 H -0.00 0.76 0.35 -0.55 8.25 8.80 1suwC1 ILE 142 HA 0.05 0.12 0.77 -0.75 4.18 4.36 1suwC1 ILE 142 HB 0.10 0.03 -0.21 -0.04 1.89 1.76 1suwC1 ILE 142 HG12 0.06 0.00 -0.08 -0.04 1.49 1.43 1suwC1 ILE 142 HG13 0.04 0.15 -0.17 -0.04 1.21 1.19 1suwC1 ILE 142 HG23 0.11 -0.01 -0.18 -0.04 0.93 0.81 1suwC1 ILE 142 HD13 0.07 -0.12 0.06 -0.04 0.88 0.84 1suwC1 ARG 143 H 0.08 0.21 0.20 -0.55 8.46 8.40 1suwC1 ARG 143 HA 0.04 0.26 0.95 -0.75 4.34 4.83 1suwC1 ARG 143 HB2 0.18 0.05 0.20 -0.04 1.90 2.29 1suwC1 ARG 143 HB3 0.08 0.01 0.05 -0.04 1.80 1.90 1suwC1 ARG 143 HG2 0.05 -0.01 -0.05 -0.04 1.67 1.62 1suwC1 ARG 143 HG3 0.07 -0.07 -0.03 -0.04 1.67 1.60 1suwC1 ARG 143 HD2 0.09 -0.01 -0.00 -0.04 3.22 3.25 1suwC1 ARG 143 HD3 0.20 0.07 0.06 -0.04 3.22 3.50 1suwC1 CYS 144 H 0.02 0.53 0.39 -0.55 8.50 8.89 1suwC1 CYS 144 HA -0.00 0.24 0.64 -0.75 4.58 4.70 1suwC1 CYS 144 HB2 -0.06 0.21 0.05 -0.04 2.97 3.12 1suwC1 CYS 144 HB3 -0.03 0.01 -0.27 -0.04 2.97 2.63 1suwC1 ASP 145 H -0.05 0.57 0.27 -0.55 8.40 8.64 1suwC1 ASP 145 HA -0.02 0.10 0.54 -0.75 4.63 4.50 1suwC1 ASP 145 HB2 -0.04 0.09 0.02 -0.04 2.71 2.73 1suwC1 ASP 145 HB3 -0.01 -0.06 -0.02 -0.04 2.70 2.57 1suwC1 GLY 146 H -0.05 0.33 0.10 -0.55 8.43 8.26 1suwC1 GLY 146 HA2 0.03 0.19 0.49 -0.51 4.01 4.22 1suwC1 GLY 146 HA3 -0.03 -0.03 0.38 -0.51 4.01 3.82 1suwC1 PHE 147 H 0.08 0.66 0.31 -0.55 8.34 8.83 1suwC1 PHE 147 HA -0.12 0.12 0.86 -0.75 4.62 4.73 1suwC1 PHE 147 HB2 -0.04 0.01 -0.25 -0.04 3.15 2.83 1suwC1 PHE 147 HB3 -0.03 -0.04 -0.02 -0.04 3.06 2.93 1suwC1 PHE 147 HD2 -0.05 -0.03 -0.29 -0.04 7.28 6.87 1suwC1 PHE 147 HE2 0.01 0.00 -0.18 -0.04 7.38 7.17 1suwC1 PHE 147 HZ 0.11 0.03 -0.30 -0.04 7.32 7.13 1suwC1 ILE 148 H -0.65 0.82 0.29 -0.55 8.25 8.16 1suwC1 ILE 148 HA -0.08 0.13 1.03 -0.75 4.18 4.50 1suwC1 ILE 148 HB -0.28 0.11 0.02 -0.04 1.89 1.69 1suwC1 ILE 148 HG12 -0.44 -0.05 -0.22 -0.04 1.49 0.73 1suwC1 ILE 148 HG13 -0.44 -0.05 -0.34 -0.04 1.21 0.33 1suwC1 ILE 148 HG23 -0.06 -0.05 -0.29 -0.04 0.93 0.49 1suwC1 ILE 148 HD13 -0.59 -0.01 -0.37 -0.04 0.88 -0.13 1suwC1 VAL 149 H 0.01 0.51 0.19 -0.55 8.24 8.41 1suwC1 VAL 149 HA 0.04 0.23 0.87 -0.75 4.13 4.52 1suwC1 VAL 149 HB -0.01 0.00 0.24 -0.04 2.12 2.31 1suwC1 VAL 149 HG13 -0.32 -0.01 -0.12 -0.04 0.97 0.48 1suwC1 VAL 149 HG23 0.07 -0.00 -0.21 -0.04 0.95 0.77 1suwC1 ALA 150 H 0.10 0.63 0.16 -0.55 8.40 8.74 1suwC1 ALA 150 HA 0.14 0.14 1.23 -0.75 4.34 5.09 1suwC1 ALA 150 HB3 0.07 -0.03 -0.03 -0.04 1.41 1.38 1suwC1 THR 151 H 0.10 0.49 0.29 -0.55 8.28 8.61 1suwC1 THR 151 HA 0.03 0.36 0.86 -0.75 4.39 4.89 1suwC1 THR 151 HB -0.02 -0.06 0.27 -0.04 4.32 4.47 1suwC1 THR 151 HG23 0.03 0.04 -0.07 -0.04 1.22 1.18 1suwC1 GLN 152 H -0.01 0.23 0.26 -0.55 8.47 8.40 1suwC1 GLN 152 HA 0.01 0.06 0.31 -0.75 4.36 3.99 1suwC1 GLN 152 HB2 0.00 0.06 -0.05 -0.04 2.15 2.12 1suwC1 GLN 152 HB3 0.01 0.06 0.17 -0.04 2.02 2.22 1suwC1 GLN 152 HG2 -0.06 -0.07 -0.22 -0.04 2.40 2.01 1suwC1 GLN 152 HG3 0.00 0.11 -0.07 -0.04 2.39 2.40 1suwC1 GLN 152 HE21 0.12 -0.08 0.02 -0.04 6.97 6.99 1suwC1 GLN 152 HE22 0.15 0.46 -0.03 -0.04 7.69 8.23 1suwC1 ILE 153 H -0.04 0.13 -0.15 -0.55 8.25 7.63 1suwC1 ILE 153 HA -0.19 0.12 0.41 -0.75 4.18 3.76 1suwC1 ILE 153 HB -0.07 0.20 0.07 -0.04 1.89 2.05 1suwC1 ILE 153 HG12 -0.10 -0.02 0.09 -0.04 1.49 1.42 1suwC1 ILE 153 HG13 -0.25 0.04 0.03 -0.04 1.21 1.00 1suwC1 ILE 153 HG23 -0.20 -0.03 -0.11 -0.04 0.93 0.55 1suwC1 ILE 153 HD13 -0.69 0.02 -0.01 -0.04 0.88 0.16 1suwC1 GLY 154 H -0.01 0.28 -0.30 -0.55 8.43 7.86 1suwC1 GLY 154 HA2 -0.02 0.01 0.63 -0.51 4.01 4.12 1suwC1 GLY 154 HA3 0.03 0.13 0.40 -0.51 4.01 4.07 1suwC1 SER 155 H -0.00 0.41 -0.48 -0.55 8.46 7.84 1suwC1 SER 155 HA 0.06 -0.02 0.23 -0.75 4.49 4.01 1suwC1 SER 155 HB2 0.06 0.27 0.11 -0.04 3.95 4.34 1suwC1 SER 155 HB3 0.03 -0.03 0.08 -0.04 3.93 3.98 1suwC1 THR 156 H -0.03 0.16 -0.67 -0.55 8.28 7.19 1suwC1 THR 156 HA 0.06 0.28 0.80 -0.75 4.39 4.78 1suwC1 THR 156 HB -0.29 -0.05 0.11 -0.04 4.32 4.05 1suwC1 THR 156 HG23 -0.12 0.01 -0.08 -0.04 1.22 0.99 1suwC1 GLY 157 H 0.03 0.56 -0.33 -0.55 8.43 8.15 1suwC1 GLY 157 HA2 -0.05 0.22 0.75 -0.51 4.01 4.42 1suwC1 GLY 157 HA3 0.01 -0.09 0.35 -0.51 4.01 3.77 1suwC1 TYR 158 H 0.15 0.11 0.06 -0.55 8.29 8.06 1suwC1 TYR 158 HA 0.02 0.11 0.31 -0.75 4.56 4.24 1suwC1 TYR 158 HB2 0.00 -0.04 0.05 -0.04 3.06 3.03 1suwC1 TYR 158 HB3 -0.00 0.01 -0.09 -0.04 2.98 2.85 1suwC1 TYR 158 HD2 -0.00 -0.03 -0.08 -0.04 7.15 7.00 1suwC1 TYR 158 HE2 -0.01 0.03 -0.13 -0.04 6.85 6.69 1suwC1 ALA 159 H 0.12 0.10 -0.26 -0.55 8.40 7.82 1suwC1 ALA 159 HA -0.03 0.05 0.18 -0.75 4.34 3.80 1suwC1 ALA 159 HB3 0.04 0.03 -0.12 -0.04 1.41 1.33 1suwC1 PHE 160 H 0.23 0.09 -0.71 -0.55 8.34 7.40 1suwC1 PHE 160 HA 0.01 0.17 0.32 -0.75 4.62 4.36 1suwC1 PHE 160 HB2 -0.01 0.05 -0.05 -0.04 3.15 3.10 1suwC1 PHE 160 HB3 0.01 0.22 -0.19 -0.04 3.06 3.06 1suwC1 PHE 160 HD2 -0.01 0.02 -0.20 -0.04 7.28 7.05 1suwC1 PHE 160 HE2 -0.01 -0.04 -0.06 -0.04 7.38 7.22 1suwC1 PHE 160 HZ -0.01 0.03 -0.03 -0.04 7.32 7.27 1suwC1 SER 161 H 0.27 0.33 -0.19 -0.55 8.46 8.32 1suwC1 SER 161 HA 0.14 0.08 0.40 -0.75 4.49 4.36 1suwC1 SER 161 HB2 0.22 0.06 0.05 -0.04 3.95 4.23 1suwC1 SER 161 HB3 0.12 -0.04 0.01 -0.04 3.93 3.98 1suwC1 ALA 162 H 0.07 0.33 -0.40 -0.55 8.40 7.86 1suwC1 ALA 162 HA -0.02 0.02 0.57 -0.75 4.34 4.16 1suwC1 ALA 162 HB3 -0.14 0.03 -0.04 -0.04 1.41 1.21 1suwC1 GLY 163 H -0.03 0.33 -0.71 -0.55 8.43 7.48 1suwC1 GLY 163 HA2 -0.08 0.03 0.25 -0.51 4.01 3.70 1suwC1 GLY 163 HA3 0.12 0.06 0.62 -0.51 4.01 4.30 1suwC1 GLY 164 H -0.03 0.36 0.08 -0.55 8.43 8.30 1suwC1 GLY 164 HA2 0.02 0.07 0.42 -0.51 4.01 4.01 1suwC1 GLY 164 HA3 0.01 -0.05 0.10 -0.51 4.01 3.56 1suwC1 PRO 165 HA -0.03 0.09 0.50 -0.51 4.44 4.49 1suwC1 PRO 165 HB2 0.03 0.05 -0.11 -0.04 2.28 2.20 1suwC1 PRO 165 HB3 -0.01 0.04 0.03 -0.04 2.02 2.04 1suwC1 PRO 165 HG2 0.04 -0.03 -0.12 -0.04 2.03 1.87 1suwC1 PRO 165 HG3 0.03 0.02 -0.06 -0.04 2.03 1.97 1suwC1 PRO 165 HD2 0.02 0.01 0.08 -0.04 3.68 3.75 1suwC1 PRO 165 HD3 -0.00 0.18 0.11 -0.04 3.65 3.90 1suwC1 VAL 166 H 0.04 0.11 0.09 -0.55 8.24 7.94 1suwC1 VAL 166 HA 0.10 0.14 0.51 -0.75 4.13 4.12 1suwC1 VAL 166 HB 0.08 -0.05 0.10 -0.04 2.12 2.21 1suwC1 VAL 166 HG13 -0.06 -0.02 -0.24 -0.04 0.97 0.61 1suwC1 VAL 166 HG23 0.22 0.02 -0.03 -0.04 0.95 1.12 1suwC1 VAL 167 H 0.02 0.21 0.06 -0.55 8.24 7.98 1suwC1 VAL 167 HA 0.05 0.14 0.89 -0.75 4.13 4.45 1suwC1 VAL 167 HB 0.02 -0.01 0.05 -0.04 2.12 2.14 1suwC1 VAL 167 HG13 0.05 0.04 -0.11 -0.04 0.97 0.91 1suwC1 VAL 167 HG23 0.05 0.04 -0.26 -0.04 0.95 0.74 1suwC1 GLU 168 H 0.09 0.11 0.08 -0.55 8.60 8.33 1suwC1 GLU 168 HA -0.01 0.10 0.35 -0.75 4.29 3.98 1suwC1 GLU 168 HB2 0.25 0.06 0.10 -0.04 2.09 2.46 1suwC1 GLU 168 HB3 0.18 -0.03 0.03 -0.04 1.99 2.13 1suwC1 GLU 168 HG2 0.36 -0.03 0.03 -0.04 2.34 2.66 1suwC1 GLU 168 HG3 0.75 0.05 0.03 -0.04 2.34 3.14 1suwC1 PRO 169 HA -0.18 0.10 0.32 -0.51 4.44 4.17 1suwC1 PRO 169 HB2 -0.59 -0.02 -0.03 -0.04 2.28 1.60 1suwC1 PRO 169 HB3 -0.54 0.05 0.04 -0.04 2.02 1.53 1suwC1 PRO 169 HG2 -0.23 0.05 -0.01 -0.04 2.03 1.80 1suwC1 PRO 169 HG3 -0.27 0.10 0.04 -0.04 2.03 1.86 1suwC1 PRO 169 HD2 0.07 0.03 0.15 -0.04 3.68 3.89 1suwC1 PRO 169 HD3 -0.15 0.15 0.19 -0.04 3.65 3.80 1suwC1 TYR 170 H 0.19 0.05 -0.31 -0.55 8.29 7.66 1suwC1 TYR 170 HA 0.18 0.28 0.82 -0.75 4.56 5.09 1suwC1 TYR 170 HB2 0.09 -0.03 0.02 -0.04 3.06 3.10 1suwC1 TYR 170 HB3 0.06 0.03 0.17 -0.04 2.98 3.20 1suwC1 TYR 170 HD2 0.11 0.02 -0.01 -0.04 7.15 7.23 1suwC1 TYR 170 HE2 0.11 -0.05 -0.04 -0.04 6.85 6.83 1suwC1 LEU 171 H 0.11 0.42 -0.49 -0.55 8.37 7.86 1suwC1 LEU 171 HA 0.09 0.14 0.85 -0.75 4.35 4.67 1suwC1 LEU 171 HB2 0.11 -0.06 -0.06 -0.04 1.64 1.58 1suwC1 LEU 171 HB3 0.08 0.06 0.08 -0.04 1.64 1.82 1suwC1 LEU 171 HG 0.05 0.10 -0.29 -0.04 1.64 1.46 1suwC1 LEU 171 HD13 0.06 -0.00 0.01 -0.04 0.93 0.95 1suwC1 LEU 171 HD23 0.07 -0.02 -0.07 -0.04 0.89 0.83 1suwC1 GLU 172 H 0.05 0.16 0.06 -0.55 8.60 8.32 1suwC1 GLU 172 HA 0.01 0.05 0.60 -0.75 4.29 4.20 1suwC1 GLU 172 HB2 -0.00 -0.01 0.16 -0.04 2.09 2.19 1suwC1 GLU 172 HB3 -0.05 -0.04 0.03 -0.04 1.99 1.90 1suwC1 GLU 172 HG2 0.01 0.01 0.09 -0.04 2.34 2.41 1suwC1 GLU 172 HG3 0.04 0.03 -0.00 -0.04 2.34 2.37 1suwC1 CYS 173 H -0.08 0.21 0.33 -0.55 8.50 8.42 1suwC1 CYS 173 HA -0.07 -0.10 0.44 -0.75 4.58 4.10 1suwC1 CYS 173 HB2 0.06 0.06 0.00 -0.04 2.97 3.06 1suwC1 CYS 173 HB3 0.03 0.19 -0.16 -0.04 2.97 2.99 1suwC1 PHE 174 H 0.16 0.71 0.24 -0.55 8.34 8.89 1suwC1 PHE 174 HA 0.05 0.36 0.96 -0.75 4.62 5.24 1suwC1 PHE 174 HB2 0.06 -0.01 -0.02 -0.04 3.15 3.15 1suwC1 PHE 174 HB3 0.08 0.00 -0.18 -0.04 3.06 2.92 1suwC1 PHE 174 HD2 0.05 0.15 -0.20 -0.04 7.28 7.23 1suwC1 PHE 174 HE2 0.04 0.09 -0.18 -0.04 7.38 7.29 1suwC1 PHE 174 HZ 0.03 -0.08 -0.25 -0.04 7.32 6.99 1suwC1 ILE 175 H 0.22 0.66 0.19 -0.55 8.25 8.77 1suwC1 ILE 175 HA 0.13 0.23 0.87 -0.75 4.18 4.66 1suwC1 ILE 175 HB 0.08 -0.12 0.02 -0.04 1.89 1.83 1suwC1 ILE 175 HG12 0.06 0.07 -0.14 -0.04 1.49 1.44 1suwC1 ILE 175 HG13 0.08 0.03 -0.17 -0.04 1.21 1.11 1suwC1 ILE 175 HG23 0.04 0.01 -0.22 -0.04 0.93 0.71 1suwC1 ILE 175 HD13 0.08 -0.04 -0.49 -0.04 0.88 0.39 1suwC1 LEU 176 H 0.16 0.89 0.31 -0.55 8.37 9.18 1suwC1 LEU 176 HA 0.10 0.25 0.97 -0.75 4.35 4.92 1suwC1 LEU 176 HB2 0.39 -0.06 0.20 -0.04 1.64 2.14 1suwC1 LEU 176 HB3 0.48 -0.01 -0.01 -0.04 1.64 2.07 1suwC1 LEU 176 HG 0.19 0.07 -0.23 -0.04 1.64 1.63 1suwC1 LEU 176 HD13 0.13 -0.02 -0.13 -0.04 0.93 0.87 1suwC1 LEU 176 HD23 0.02 0.01 -0.16 -0.04 0.89 0.72 1suwC1 ILE 177 H -0.49 0.54 0.25 -0.55 8.25 8.00 1suwC1 ILE 177 HA -0.28 0.21 0.78 -0.75 4.18 4.13 1suwC1 ILE 177 HB -0.07 -0.03 -0.35 -0.04 1.89 1.40 1suwC1 ILE 177 HG12 -0.31 0.20 -0.19 -0.04 1.49 1.15 1suwC1 ILE 177 HG13 0.06 -0.00 -0.03 -0.04 1.21 1.20 1suwC1 ILE 177 HG23 -0.20 -0.02 -0.17 -0.04 0.93 0.51 1suwC1 ILE 177 HD13 0.07 0.06 -0.35 -0.04 0.88 0.61 1suwC1 PRO 178 HA -0.59 0.07 0.88 -0.51 4.44 4.29 1suwC1 PRO 178 HB2 -0.25 0.05 -0.10 -0.04 2.28 1.94 1suwC1 PRO 178 HB3 0.08 -0.02 -0.03 -0.04 2.02 2.01 1suwC1 PRO 178 HG2 -1.04 0.07 -0.04 -0.04 2.03 0.98 1suwC1 PRO 178 HG3 -0.34 0.03 -0.04 -0.04 2.03 1.64 1suwC1 PRO 178 HD2 -0.32 0.16 0.11 -0.04 3.68 3.59 1suwC1 PRO 178 HD3 -0.13 0.13 0.04 -0.04 3.65 3.64 1suwC1 ILE 179 H -0.24 0.67 0.20 -0.55 8.25 8.33 1suwC1 ILE 179 HA -0.27 0.20 0.78 -0.75 4.18 4.15 1suwC1 ILE 179 HB -0.15 -0.11 0.05 -0.04 1.89 1.63 1suwC1 ILE 179 HG12 -0.32 0.08 -0.19 -0.04 1.49 1.02 1suwC1 ILE 179 HG13 -0.37 -0.04 -0.34 -0.04 1.21 0.42 1suwC1 ILE 179 HG23 -0.05 0.01 -0.18 -0.04 0.93 0.67 1suwC1 ILE 179 HD13 -0.52 -0.02 -0.23 -0.04 0.88 0.06 1suwC1 ALA 180 H -0.22 0.24 0.10 -0.55 8.40 7.98 1suwC1 ALA 180 HA -0.12 0.12 0.32 -0.75 4.34 3.90 1suwC1 ALA 180 HB3 -0.05 -0.01 0.03 -0.04 1.41 1.34 1suwC1 PRO 181 HA -0.10 0.16 0.59 -0.51 4.44 4.58 1suwC1 PRO 181 HB2 -0.30 0.03 -0.09 -0.04 2.28 1.88 1suwC1 PRO 181 HB3 -0.45 -0.04 -0.07 -0.04 2.02 1.43 1suwC1 PRO 181 HG2 -0.89 0.06 0.07 -0.04 2.03 1.23 1suwC1 PRO 181 HG3 -2.58 0.08 -0.05 -0.04 2.03 -0.55 1suwC1 PRO 181 HD2 -0.52 0.07 0.10 -0.04 3.68 3.29 1suwC1 PRO 181 HD3 -0.75 0.14 -0.33 -0.04 3.65 2.67 1suwC1 PHE 182 H 0.14 0.61 0.28 -0.55 8.34 8.82 1suwC1 PHE 182 HA 0.01 0.12 0.68 -0.75 4.62 4.68 1suwC1 PHE 182 HB2 -0.01 0.02 0.05 -0.04 3.15 3.18 1suwC1 PHE 182 HB3 0.00 -0.06 0.22 -0.04 3.06 3.19 1suwC1 PHE 182 HD2 0.02 0.01 0.02 -0.04 7.28 7.30 1suwC1 PHE 182 HE2 0.03 -0.01 -0.02 -0.04 7.38 7.33 1suwC1 PHE 182 HZ 0.03 -0.02 -0.02 -0.04 7.32 7.26 1suwC1 ARG 183 H 0.04 0.57 -0.04 -0.55 8.46 8.48 1suwC1 ARG 183 HA -0.12 0.01 0.57 -0.75 4.34 4.05 1suwC1 ARG 183 HB2 0.05 -0.01 -0.38 -0.04 1.90 1.52 1suwC1 ARG 183 HB3 0.14 0.11 -0.19 -0.04 1.80 1.82 1suwC1 ARG 183 HG2 0.08 -0.20 0.15 -0.04 1.67 1.65 1suwC1 ARG 183 HG3 0.04 -0.01 0.12 -0.04 1.67 1.78 1suwC1 ARG 183 HD2 0.17 0.33 0.04 -0.04 3.22 3.72 1suwC1 ARG 183 HD3 0.12 -0.11 0.08 -0.04 3.22 3.27 1suwC1 PHE 184 H 0.15 0.09 0.12 -0.55 8.34 8.15 1suwC1 PHE 184 HA 0.00 0.06 0.41 -0.75 4.62 4.34 1suwC1 PHE 184 HB2 -0.04 -0.02 0.17 -0.04 3.15 3.22 1suwC1 PHE 184 HB3 -0.01 -0.06 0.18 -0.04 3.06 3.13 1suwC1 PHE 184 HD2 -0.02 -0.01 0.01 -0.04 7.28 7.22 1suwC1 PHE 184 HE2 -0.01 -0.01 -0.00 -0.04 7.38 7.32 1suwC1 PHE 184 HZ -0.01 -0.01 0.00 -0.04 7.32 7.26 1suwC1 GLY 185 H 0.18 0.04 0.02 -0.55 8.43 8.12 1suwC1 GLY 185 HA2 -0.17 0.26 0.98 -0.51 4.01 4.57 1suwC1 GLY 185 HA3 -0.02 -0.04 0.28 -0.51 4.01 3.73 1suwC1 TRP 186 H -0.37 0.35 0.20 -0.55 7.97 7.60 1suwC1 TRP 186 HA -0.02 0.03 0.43 -0.75 4.62 4.31 1suwC1 TRP 186 HB2 -0.03 -0.02 0.04 -0.04 3.23 3.18 1suwC1 TRP 186 HB3 -0.01 0.10 -0.21 -0.04 3.23 3.08 1suwC1 TRP 186 HD1 -0.05 0.14 -0.25 -0.04 7.22 7.01 1suwC1 TRP 186 HE1 -0.06 -0.00 0.01 -0.04 10.20 10.11 1suwC1 TRP 186 HE3 -0.14 -0.00 -0.42 -0.04 7.59 6.99 1suwC1 TRP 186 HZ2 -0.07 -0.03 0.03 -0.04 7.44 7.33 1suwC1 TRP 186 HZ3 -0.15 -0.04 -0.15 -0.04 7.13 6.75 1suwC1 TRP 186 HH2 -0.10 0.19 0.07 -0.04 7.19 7.31 1suwC1 LYS 187 H 0.10 0.23 0.16 -0.55 8.42 8.36 1suwC1 LYS 187 HA -0.45 0.22 0.85 -0.75 4.32 4.18 1suwC1 LYS 187 HB2 -0.15 -0.09 -0.02 -0.04 1.87 1.57 1suwC1 LYS 187 HB3 -0.21 0.18 0.01 -0.04 1.79 1.74 1suwC1 LYS 187 HG2 -0.27 0.01 -0.38 -0.04 1.46 0.78 1suwC1 LYS 187 HG3 -0.11 -0.06 -0.07 -0.04 1.46 1.17 1suwC1 LYS 187 HD2 -0.17 0.01 0.06 -0.04 1.69 1.56 1suwC1 LYS 187 HD3 -0.36 0.10 0.16 -0.04 1.68 1.54 1suwC1 LYS 187 HE2 -0.26 0.01 0.03 -0.04 2.99 2.72 1suwC1 LYS 187 HE3 -0.14 -0.06 0.00 -0.04 2.99 2.75 1suwC1 PRO 188 HA -0.07 0.23 0.68 -0.51 4.44 4.76 1suwC1 PRO 188 HB2 -0.01 -0.05 -0.06 -0.04 2.28 2.12 1suwC1 PRO 188 HB3 0.03 -0.01 -0.02 -0.04 2.02 1.98 1suwC1 PRO 188 HG2 -0.01 0.10 0.06 -0.04 2.03 2.13 1suwC1 PRO 188 HG3 0.26 0.11 -0.04 -0.04 2.03 2.31 1suwC1 PRO 188 HD2 -0.15 0.05 0.24 -0.04 3.68 3.77 1suwC1 PRO 188 HD3 -0.32 0.16 0.23 -0.04 3.65 3.68 1suwC1 TYR 189 H 0.05 0.60 0.37 -0.55 8.29 8.76 1suwC1 TYR 189 HA 0.07 0.17 0.92 -0.75 4.56 4.97 1suwC1 TYR 189 HB2 0.12 -0.08 0.10 -0.04 3.06 3.16 1suwC1 TYR 189 HB3 0.08 -0.02 -0.03 -0.04 2.98 2.97 1suwC1 TYR 189 HD2 0.13 -0.04 -0.04 -0.04 7.15 7.16 1suwC1 TYR 189 HE2 0.12 -0.06 -0.07 -0.04 6.85 6.80 1suwC1 VAL 190 H 0.18 0.23 0.11 -0.55 8.24 8.21 1suwC1 VAL 190 HA 0.15 0.42 1.05 -0.75 4.13 5.00 1suwC1 VAL 190 HB 0.09 -0.03 0.13 -0.04 2.12 2.27 1suwC1 VAL 190 HG13 0.08 -0.01 -0.17 -0.04 0.97 0.83 1suwC1 VAL 190 HG23 0.07 0.01 -0.18 -0.04 0.95 0.81 1suwC1 VAL 191 H 0.19 0.54 0.25 -0.55 8.24 8.68 1suwC1 VAL 191 HA 0.10 0.21 0.98 -0.75 4.13 4.66 1suwC1 VAL 191 HB 0.11 -0.05 0.08 -0.04 2.12 2.21 1suwC1 VAL 191 HG13 0.10 0.01 -0.26 -0.04 0.97 0.79 1suwC1 VAL 191 HG23 0.22 0.04 -0.17 -0.04 0.95 1.00 1suwC1 SER 192 H 0.08 0.14 0.16 -0.55 8.46 8.29 1suwC1 SER 192 HA 0.04 0.15 0.46 -0.75 4.49 4.39 1suwC1 SER 192 HB2 0.04 0.11 0.15 -0.04 3.95 4.20 1suwC1 SER 192 HB3 0.06 0.00 0.17 -0.04 3.93 4.12 1suwC1 MET 193 H -0.06 0.25 0.05 -0.55 8.47 8.16 1suwC1 MET 193 HA -0.35 0.17 0.43 -0.75 4.52 4.02 1suwC1 MET 193 HB2 -0.33 -0.08 -0.05 -0.04 2.15 1.64 1suwC1 MET 193 HB3 -0.20 0.03 -0.01 -0.04 2.03 1.81 1suwC1 MET 193 HG2 -0.57 0.01 0.13 -0.04 2.63 2.15 1suwC1 MET 193 HG3 -1.65 0.04 -0.11 -0.04 2.56 0.80 1suwC1 MET 193 HE3 -0.21 -0.01 0.13 -0.04 2.10 1.96 1suwC1 GLU 194 H 0.03 -0.03 -0.74 -0.55 8.60 7.32 1suwC1 GLU 194 HA 0.02 0.22 0.78 -0.75 4.29 4.55 1suwC1 GLU 194 HB2 0.03 -0.05 -0.02 -0.04 2.09 2.01 1suwC1 GLU 194 HB3 0.02 0.03 0.07 -0.04 1.99 2.07 1suwC1 GLU 194 HG2 -0.00 -0.11 -0.11 -0.04 2.34 2.08 1suwC1 GLU 194 HG3 0.01 0.02 -0.02 -0.04 2.34 2.30 1suwC1 ARG 195 H 0.14 0.24 -0.12 -0.55 8.46 8.16 1suwC1 ARG 195 HA 0.07 0.11 0.55 -0.75 4.34 4.32 1suwC1 ARG 195 HB2 0.16 0.11 -0.01 -0.04 1.90 2.13 1suwC1 ARG 195 HB3 0.07 -0.08 0.04 -0.04 1.80 1.79 1suwC1 ARG 195 HG2 0.05 0.03 -0.02 -0.04 1.67 1.69 1suwC1 ARG 195 HG3 0.08 -0.10 0.02 -0.04 1.67 1.63 1suwC1 ARG 195 HD2 0.09 -0.01 0.00 -0.04 3.22 3.26 1suwC1 ARG 195 HD3 0.05 0.03 -0.06 -0.04 3.22 3.19 1suwC1 LYS 196 H 0.05 0.03 0.21 -0.55 8.42 8.16 1suwC1 LYS 196 HA 0.06 0.31 0.99 -0.75 4.32 4.93 1suwC1 LYS 196 HB2 0.03 0.07 0.05 -0.04 1.87 1.98 1suwC1 LYS 196 HB3 0.01 -0.17 0.17 -0.04 1.79 1.76 1suwC1 LYS 196 HG2 -0.01 0.15 -0.18 -0.04 1.46 1.38 1suwC1 LYS 196 HG3 0.02 0.04 -0.05 -0.04 1.46 1.43 1suwC1 LYS 196 HD2 -0.00 -0.10 -0.13 -0.04 1.69 1.42 1suwC1 LYS 196 HD3 -0.01 -0.00 -0.11 -0.04 1.68 1.52 1suwC1 LYS 196 HE2 0.01 0.05 -0.06 -0.04 2.99 2.95 1suwC1 LYS 196 HE3 0.01 -0.02 -0.04 -0.04 2.99 2.91 1suwC1 ILE 197 H -0.06 0.75 0.39 -0.55 8.25 8.78 1suwC1 ILE 197 HA -0.09 0.21 1.00 -0.75 4.18 4.55 1suwC1 ILE 197 HB -0.25 -0.07 0.11 -0.04 1.89 1.64 1suwC1 ILE 197 HG12 -0.49 0.14 -0.04 -0.04 1.49 1.07 1suwC1 ILE 197 HG13 -1.03 -0.02 -0.10 -0.04 1.21 0.01 1suwC1 ILE 197 HG23 -0.16 -0.00 -0.09 -0.04 0.93 0.64 1suwC1 ILE 197 HD13 -0.13 -0.01 -0.29 -0.04 0.88 0.41 1suwC1 GLU 198 H -0.08 0.64 0.42 -0.55 8.60 9.03 1suwC1 GLU 198 HA -0.06 0.26 1.05 -0.75 4.29 4.78 1suwC1 GLU 198 HB2 -0.04 -0.01 0.06 -0.04 2.09 2.06 1suwC1 GLU 198 HB3 -0.04 -0.01 -0.10 -0.04 1.99 1.81 1suwC1 GLU 198 HG2 -0.03 0.00 -0.09 -0.04 2.34 2.19 1suwC1 GLU 198 HG3 -0.03 0.01 -0.36 -0.04 2.34 1.91 1suwC1 VAL 199 H -0.06 0.55 0.30 -0.55 8.24 8.48 1suwC1 VAL 199 HA -0.11 0.33 1.05 -0.75 4.13 4.65 1suwC1 VAL 199 HB -0.04 -0.04 0.06 -0.04 2.12 2.06 1suwC1 VAL 199 HG13 0.00 0.01 -0.18 -0.04 0.97 0.76 1suwC1 VAL 199 HG23 -0.09 -0.01 -0.22 -0.04 0.95 0.59 1suwC1 ILE 200 H -0.04 0.63 0.32 -0.55 8.25 8.61 1suwC1 ILE 200 HA 0.09 0.33 0.98 -0.75 4.18 4.83 1suwC1 ILE 200 HB -0.02 -0.05 0.15 -0.04 1.89 1.93 1suwC1 ILE 200 HG12 -0.00 -0.01 -0.13 -0.04 1.49 1.31 1suwC1 ILE 200 HG13 0.01 -0.01 -0.24 -0.04 1.21 0.94 1suwC1 ILE 200 HG23 0.01 -0.02 -0.20 -0.04 0.93 0.68 1suwC1 ILE 200 HD13 -0.03 -0.02 -0.31 -0.04 0.88 0.48 1suwC1 ALA 201 H 0.09 0.66 0.29 -0.55 8.40 8.89 1suwC1 ALA 201 HA -0.04 0.21 0.66 -0.75 4.34 4.41 1suwC1 ALA 201 HB3 -0.01 0.02 -0.15 -0.04 1.41 1.22 1suwC1 GLU 202 H -0.09 0.22 0.21 -0.55 8.60 8.38 1suwC1 GLU 202 HA -0.19 0.07 0.99 -0.75 4.29 4.40 1suwC1 GLU 202 HB2 -0.07 0.02 0.12 -0.04 2.09 2.12 1suwC1 GLU 202 HB3 -0.08 0.01 0.10 -0.04 1.99 1.98 1suwC1 GLU 202 HG2 -0.05 -0.01 -0.06 -0.04 2.34 2.17 1suwC1 GLU 202 HG3 -0.05 0.04 0.01 -0.04 2.34 2.30 1suwC1 LYS 203 H -0.15 0.11 0.23 -0.55 8.42 8.05 1suwC1 LYS 203 HA -0.11 0.03 0.39 -0.75 4.32 3.87 1suwC1 LYS 203 HB2 -0.07 0.13 -0.08 -0.04 1.87 1.81 1suwC1 LYS 203 HB3 -0.06 -0.04 0.28 -0.04 1.79 1.93 1suwC1 LYS 203 HG2 -0.05 0.02 0.09 -0.04 1.46 1.47 1suwC1 LYS 203 HG3 -0.06 -0.07 -0.00 -0.04 1.46 1.28 1suwC1 LYS 203 HD2 -0.04 -0.01 0.02 -0.04 1.69 1.63 1suwC1 LYS 203 HD3 -0.04 0.02 0.00 -0.04 1.68 1.62 1suwC1 LYS 203 HE2 -0.04 -0.01 0.08 -0.04 2.99 2.98 1suwC1 LYS 203 HE3 -0.03 -0.01 0.04 -0.04 2.99 2.95 1suwC1 ALA 204 H -0.39 0.25 -0.11 -0.55 8.40 7.60 1suwC1 ALA 204 HA -0.09 0.21 1.06 -0.75 4.34 4.77 1suwC1 ALA 204 HB3 -0.35 0.02 -0.19 -0.04 1.41 0.84 1suwC1 ILE 205 H 0.09 0.70 0.25 -0.55 8.25 8.74 1suwC1 ILE 205 HA 0.20 0.14 0.86 -0.75 4.18 4.63 1suwC1 ILE 205 HB 0.05 -0.00 -0.24 -0.04 1.89 1.66 1suwC1 ILE 205 HG12 0.08 0.04 -0.25 -0.04 1.49 1.32 1suwC1 ILE 205 HG13 0.08 -0.05 -0.23 -0.04 1.21 0.97 1suwC1 ILE 205 HG23 0.07 0.05 -0.23 -0.04 0.93 0.77 1suwC1 ILE 205 HD13 0.04 -0.00 -0.14 -0.04 0.88 0.74 1suwC1 VAL 206 H 0.18 0.61 0.26 -0.55 8.24 8.74 1suwC1 VAL 206 HA 0.08 0.31 1.04 -0.75 4.13 4.80 1suwC1 VAL 206 HB -0.05 -0.02 -0.08 -0.04 2.12 1.93 1suwC1 VAL 206 HG13 -0.14 -0.03 -0.13 -0.04 0.97 0.63 1suwC1 VAL 206 HG23 -0.31 0.06 -0.12 -0.04 0.95 0.54 1suwC1 VAL 207 H 0.04 0.61 0.34 -0.55 8.24 8.68 1suwC1 VAL 207 HA 0.04 0.38 1.05 -0.75 4.13 4.85 1suwC1 VAL 207 HB 0.08 -0.10 -0.01 -0.04 2.12 2.05 1suwC1 VAL 207 HG13 0.04 -0.04 -0.31 -0.04 0.97 0.63 1suwC1 VAL 207 HG23 0.07 0.03 -0.34 -0.04 0.95 0.67 1suwC1 ALA 208 H 0.02 0.70 0.28 -0.55 8.40 8.86 1suwC1 ALA 208 HA 0.04 0.23 1.10 -0.75 4.34 4.95 1suwC1 ALA 208 HB3 0.02 0.02 0.03 -0.04 1.41 1.44 1suwC1 ASP 209 H 0.05 0.61 0.34 -0.55 8.40 8.85 1suwC1 ASP 209 HA 0.04 -0.08 0.40 -0.75 4.63 4.24 1suwC1 ASP 209 HB2 0.02 0.21 -0.11 -0.04 2.71 2.79 1suwC1 ASP 209 HB3 0.02 0.04 0.27 -0.04 2.70 2.98 1suwC1 GLY 210 H 0.05 0.01 -0.88 -0.55 8.43 7.06 1suwC1 GLY 210 HA2 0.03 -0.00 0.10 -0.51 4.01 3.62 1suwC1 GLY 210 HA3 0.00 0.04 0.36 -0.51 4.01 3.90 1suwC1 GLN 211 H 0.02 0.63 -0.10 -0.55 8.47 8.47 1suwC1 GLN 211 HA 0.00 0.20 0.98 -0.75 4.36 4.78 1suwC1 GLN 211 HB2 0.00 -0.00 0.12 -0.04 2.15 2.23 1suwC1 GLN 211 HB3 -0.00 -0.00 0.01 -0.04 2.02 1.98 1suwC1 GLN 211 HG2 0.00 0.09 -0.21 -0.04 2.40 2.24 1suwC1 GLN 211 HG3 -0.00 0.01 -0.12 -0.04 2.39 2.24 1suwC1 GLN 211 HE21 -0.01 -0.08 -0.09 -0.04 6.97 6.75 1suwC1 GLN 211 HE22 -0.01 0.32 -0.09 -0.04 7.69 7.87 1suwC1 LYS 212 H 0.01 0.20 0.23 -0.55 8.42 8.31 1suwC1 LYS 212 HA 0.01 0.23 1.10 -0.75 4.32 4.90 1suwC1 LYS 212 HB2 0.00 -0.06 0.17 -0.04 1.87 1.95 1suwC1 LYS 212 HB3 0.00 0.09 0.04 -0.04 1.79 1.88 1suwC1 LYS 212 HG2 -0.00 0.06 -0.07 -0.04 1.46 1.41 1suwC1 LYS 212 HG3 -0.00 -0.03 -0.05 -0.04 1.46 1.34 1suwC1 LYS 212 HD2 -0.01 -0.01 0.01 -0.04 1.69 1.64 1suwC1 LYS 212 HD3 -0.00 0.01 0.01 -0.04 1.68 1.65 1suwC1 LYS 212 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.95 1suwC1 LYS 212 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.90 1suwC1 SER 213 H 0.02 0.21 0.20 -0.55 8.46 8.34 1suwC1 SER 213 HA 0.03 0.46 1.13 -0.75 4.49 5.35 1suwC1 SER 213 HB2 0.05 -0.03 0.03 -0.04 3.95 3.95 1suwC1 SER 213 HB3 0.03 -0.07 -0.16 -0.04 3.93 3.70 1suwC1 VAL 214 H 0.06 0.29 0.21 -0.55 8.24 8.26 1suwC1 VAL 214 HA 0.04 0.01 0.50 -0.75 4.13 3.92 1suwC1 VAL 214 HB 0.02 0.18 -0.13 -0.04 2.12 2.15 1suwC1 VAL 214 HG13 0.03 0.01 -0.25 -0.04 0.97 0.72 1suwC1 VAL 214 HG23 0.04 0.07 0.07 -0.04 0.95 1.09 1suwC1 ASP 215 H 0.06 0.11 0.18 -0.55 8.40 8.20 1suwC1 ASP 215 HA 0.12 0.16 0.75 -0.75 4.63 4.91 1suwC1 ASP 215 HB2 0.04 -0.03 0.10 -0.04 2.71 2.78 1suwC1 ASP 215 HB3 0.01 0.05 0.09 -0.04 2.70 2.82 1suwC1 PHE 216 H 0.01 0.68 0.32 -0.55 8.34 8.80 1suwC1 PHE 216 HA -0.00 0.10 0.52 -0.75 4.62 4.48 1suwC1 PHE 216 HB2 -0.00 0.00 -0.02 -0.04 3.15 3.09 1suwC1 PHE 216 HB3 0.00 0.08 -0.34 -0.04 3.06 2.76 1suwC1 PHE 216 HD2 -0.00 0.01 -0.41 -0.04 7.28 6.83 1suwC1 PHE 216 HE2 -0.01 0.12 -0.32 -0.04 7.38 7.13 1suwC1 PHE 216 HZ -0.01 -0.02 -0.25 -0.04 7.32 7.00 1suwC1 ASP 217 H 0.08 0.28 0.09 -0.55 8.40 8.30 1suwC1 ASP 217 HA -0.33 0.14 0.95 -0.75 4.63 4.64 1suwC1 ASP 217 HB2 -0.03 0.02 0.17 -0.04 2.71 2.83 1suwC1 ASP 217 HB3 -0.07 0.00 0.10 -0.04 2.70 2.69 1suwC1 GLY 218 H -0.12 0.73 0.27 -0.55 8.43 8.76 1suwC1 GLY 218 HA2 0.02 -0.02 0.30 -0.51 4.01 3.80 1suwC1 GLY 218 HA3 0.06 0.19 1.08 -0.51 4.01 4.83 1suwC1 GLU 219 H 0.08 0.15 0.17 -0.55 8.60 8.46 1suwC1 GLU 219 HA 0.10 0.36 0.98 -0.75 4.29 4.98 1suwC1 GLU 219 HB2 0.03 -0.03 -0.02 -0.04 2.09 2.03 1suwC1 GLU 219 HB3 0.03 -0.01 0.08 -0.04 1.99 2.05 1suwC1 GLU 219 HG2 -0.00 -0.01 -0.34 -0.04 2.34 1.94 1suwC1 GLU 219 HG3 -0.00 0.01 -0.11 -0.04 2.34 2.20 1suwC1 ILE 220 H -0.02 0.51 0.32 -0.55 8.25 8.51 1suwC1 ILE 220 HA -0.08 0.11 0.66 -0.75 4.18 4.11 1suwC1 ILE 220 HB -0.26 -0.15 0.04 -0.04 1.89 1.48 1suwC1 ILE 220 HG12 -0.28 0.16 0.02 -0.04 1.49 1.35 1suwC1 ILE 220 HG13 -0.17 -0.09 -0.11 -0.04 1.21 0.80 1suwC1 ILE 220 HG23 -0.63 0.03 -0.32 -0.04 0.93 -0.02 1suwC1 ILE 220 HD13 -0.45 -0.00 -0.17 -0.04 0.88 0.21 1suwC1 THR 221 H -0.06 0.08 0.22 -0.55 8.28 7.97 1suwC1 THR 221 HA -0.06 0.36 1.25 -0.75 4.39 5.19 1suwC1 THR 221 HB -0.02 0.10 0.07 -0.04 4.32 4.43 1suwC1 THR 221 HG23 -0.02 -0.01 -0.10 -0.04 1.22 1.05 1suwC1 ILE 222 H -0.06 0.81 0.38 -0.55 8.25 8.83 1suwC1 ILE 222 HA -0.01 0.33 1.03 -0.75 4.18 4.78 1suwC1 ILE 222 HB -0.16 -0.06 0.06 -0.04 1.89 1.69 1suwC1 ILE 222 HG12 -0.06 -0.00 -0.21 -0.04 1.49 1.18 1suwC1 ILE 222 HG13 -0.09 -0.07 -0.49 -0.04 1.21 0.53 1suwC1 ILE 222 HG23 -0.02 0.00 -0.22 -0.04 0.93 0.64 1suwC1 ILE 222 HD13 -0.07 -0.00 -0.14 -0.04 0.88 0.62 1suwC1 GLU 223 H 0.08 0.59 0.32 -0.55 8.60 9.04 1suwC1 GLU 223 HA 0.27 0.11 0.53 -0.75 4.29 4.45 1suwC1 GLU 223 HB2 0.11 0.07 0.10 -0.04 2.09 2.33 1suwC1 GLU 223 HB3 0.07 -0.01 -0.08 -0.04 1.99 1.93 1suwC1 GLU 223 HG2 0.05 -0.02 -0.12 -0.04 2.34 2.21 1suwC1 GLU 223 HG3 0.06 0.14 -0.19 -0.04 2.34 2.31 1suwC1 LYS 224 H 0.17 0.23 0.13 -0.55 8.42 8.39 1suwC1 LYS 224 HA 0.08 -0.02 0.47 -0.75 4.32 4.09 1suwC1 LYS 224 HB2 -0.03 0.10 0.20 -0.04 1.87 2.10 1suwC1 LYS 224 HB3 0.03 -0.02 0.20 -0.04 1.79 1.95 1suwC1 LYS 224 HG2 -0.00 0.20 -0.15 -0.04 1.46 1.47 1suwC1 LYS 224 HG3 -0.02 -0.09 0.04 -0.04 1.46 1.36 1suwC1 LYS 224 HD2 -0.07 -0.08 0.00 -0.04 1.69 1.50 1suwC1 LYS 224 HD3 -0.02 -0.01 0.01 -0.04 1.68 1.62 1suwC1 LYS 224 HE2 -0.03 0.08 -0.01 -0.04 2.99 2.98 1suwC1 LYS 224 HE3 -0.03 -0.05 0.01 -0.04 2.99 2.88 1suwC1 SER 225 H 0.07 0.66 0.47 -0.55 8.46 9.12 1suwC1 SER 225 HA 0.08 0.16 0.70 -0.75 4.49 4.67 1suwC1 SER 225 HB2 0.22 -0.05 0.12 -0.04 3.95 4.19 1suwC1 SER 225 HB3 0.12 0.01 -0.00 -0.04 3.93 4.02 1suwC1 GLU 226 H 0.08 0.15 0.12 -0.55 8.60 8.41 1suwC1 GLU 226 HA -0.17 0.20 0.78 -0.75 4.29 4.34 1suwC1 GLU 226 HB2 -0.21 -0.03 0.07 -0.04 2.09 1.89 1suwC1 GLU 226 HB3 -0.98 0.03 0.03 -0.04 1.99 1.03 1suwC1 GLU 226 HG2 -0.29 -0.01 0.07 -0.04 2.34 2.06 1suwC1 GLU 226 HG3 -0.19 0.04 0.08 -0.04 2.34 2.23 1suwC1 PHE 227 H 0.15 0.03 -0.22 -0.55 8.34 7.76 1suwC1 PHE 227 HA -0.01 0.24 0.97 -0.75 4.62 5.08 1suwC1 PHE 227 HB2 0.00 -0.07 0.15 -0.04 3.15 3.19 1suwC1 PHE 227 HB3 -0.01 0.43 0.07 -0.04 3.06 3.52 1suwC1 PHE 227 HD2 0.00 -0.01 -0.13 -0.04 7.28 7.09 1suwC1 PHE 227 HE2 0.00 -0.02 -0.06 -0.04 7.38 7.26 1suwC1 PHE 227 HZ 0.00 -0.02 -0.05 -0.04 7.32 7.21 1suwC1 PRO 228 HA 0.06 -0.02 0.40 -0.51 4.44 4.37 1suwC1 PRO 228 HB2 -0.01 0.05 -0.19 -0.04 2.28 2.09 1suwC1 PRO 228 HB3 0.01 -0.04 -0.28 -0.04 2.02 1.67 1suwC1 PRO 228 HG2 -0.04 0.03 -0.08 -0.04 2.03 1.89 1suwC1 PRO 228 HG3 -0.03 -0.01 -0.13 -0.04 2.03 1.82 1suwC1 PRO 228 HD2 -0.02 0.12 0.08 -0.04 3.68 3.82 1suwC1 PRO 228 HD3 -0.09 0.30 -0.34 -0.04 3.65 3.48 1suwC1 ALA 229 H 0.10 0.59 0.28 -0.55 8.40 8.83 1suwC1 ALA 229 HA -0.09 0.16 0.65 -0.75 4.34 4.30 1suwC1 ALA 229 HB3 0.08 -0.03 0.07 -0.04 1.41 1.49 1suwC1 VAL 230 H -0.31 0.25 0.09 -0.55 8.24 7.72 1suwC1 VAL 230 HA -0.08 0.29 1.18 -0.75 4.13 4.76 1suwC1 VAL 230 HB -0.16 0.22 -0.08 -0.04 2.12 2.06 1suwC1 VAL 230 HG13 -0.13 -0.03 -0.11 -0.04 0.97 0.65 1suwC1 VAL 230 HG23 -0.06 -0.00 -0.21 -0.04 0.95 0.63 1suwC1 PHE 231 H 0.18 0.62 0.33 -0.55 8.34 8.93 1suwC1 PHE 231 HA 0.06 -0.03 1.17 -0.75 4.62 5.07 1suwC1 PHE 231 HB2 0.26 -0.03 -0.01 -0.04 3.15 3.34 1suwC1 PHE 231 HB3 0.40 0.09 0.18 -0.04 3.06 3.69 1suwC1 PHE 231 HD2 0.30 0.05 -0.08 -0.04 7.28 7.51 1suwC1 PHE 231 HE2 0.11 -0.06 -0.09 -0.04 7.38 7.29 1suwC1 PHE 231 HZ 0.01 -0.07 -0.09 -0.04 7.32 7.13 1suwC1 PHE 232 H 0.35 0.41 0.20 -0.55 8.34 8.75 1suwC1 PHE 232 HA -0.06 0.16 0.59 -0.75 4.62 4.55 1suwC1 PHE 232 HB2 -0.24 -0.08 0.09 -0.04 3.15 2.88 1suwC1 PHE 232 HB3 -0.08 0.05 0.06 -0.04 3.06 3.05 1suwC1 PHE 232 HD2 -0.18 0.04 -0.30 -0.04 7.28 6.80 1suwC1 PHE 232 HE2 -0.61 0.08 -0.21 -0.04 7.38 6.60 1suwC1 PHE 232 HZ -0.74 0.03 -0.16 -0.04 7.32 6.41 1suwC1 LYS 233 H 0.16 0.70 0.24 -0.55 8.42 8.97 1suwC1 LYS 233 HA 0.23 0.00 0.27 -0.75 4.32 4.06 1suwC1 LYS 233 HB2 0.10 0.09 -0.25 -0.04 1.87 1.77 1suwC1 LYS 233 HB3 0.12 -0.02 0.00 -0.04 1.79 1.85 1suwC1 LYS 233 HG2 0.13 -0.13 -0.42 -0.04 1.46 1.00 1suwC1 LYS 233 HG3 0.14 -0.01 -0.13 -0.04 1.46 1.42 1suwC1 LYS 233 HD2 0.05 0.08 -0.09 -0.04 1.69 1.69 1suwC1 LYS 233 HD3 0.06 -0.02 -0.09 -0.04 1.68 1.59 1suwC1 LYS 233 HE2 0.04 -0.06 -0.10 -0.04 2.99 2.83 1suwC1 LYS 233 HE3 0.01 0.01 -0.07 -0.04 2.99 2.90 1suwC1 ASN 234 H 0.24 0.18 0.07 -0.55 8.53 8.47 1suwC1 ASN 234 HA 0.21 0.19 0.86 -0.75 4.76 5.26 1suwC1 ASN 234 HB2 0.07 0.19 0.01 -0.04 2.88 3.11 1suwC1 ASN 234 HB3 0.09 -0.07 0.21 -0.04 2.79 2.99 1suwC1 ASN 234 HD21 -0.09 -0.00 -0.01 -0.04 7.03 6.90 1suwC1 ASN 234 HD22 -0.27 0.16 -0.01 -0.04 7.74 7.58 1suwC1 GLU 235 H 0.12 0.30 0.00 -0.55 8.60 8.48 1suwC1 GLU 235 HA 0.09 0.09 0.34 -0.75 4.29 4.06 1suwC1 GLU 235 HB2 0.08 0.06 0.10 -0.04 2.09 2.29 1suwC1 GLU 235 HB3 0.07 0.01 -0.05 -0.04 1.99 1.98 1suwC1 GLU 235 HG2 0.04 0.02 0.01 -0.04 2.34 2.38 1suwC1 GLU 235 HG3 0.05 -0.01 0.08 -0.04 2.34 2.42 1suwC1 LYS 236 H 0.09 0.10 -0.39 -0.55 8.42 7.66 1suwC1 LYS 236 HA 0.11 0.23 0.93 -0.75 4.32 4.84 1suwC1 LYS 236 HB2 0.05 0.06 -0.01 -0.04 1.87 1.93 1suwC1 LYS 236 HB3 0.06 -0.06 0.13 -0.04 1.79 1.89 1suwC1 LYS 236 HG2 0.06 0.06 -0.09 -0.04 1.46 1.45 1suwC1 LYS 236 HG3 0.06 -0.07 -0.19 -0.04 1.46 1.22 1suwC1 LYS 236 HD2 0.04 0.02 -0.03 -0.04 1.69 1.68 1suwC1 LYS 236 HD3 0.04 0.00 -0.03 -0.04 1.68 1.65 1suwC1 LYS 236 HE2 0.04 0.02 -0.04 -0.04 2.99 2.97 1suwC1 LYS 236 HE3 0.04 -0.00 -0.04 -0.04 2.99 2.95 1suwC1 ARG 237 H 0.14 0.58 -0.18 -0.55 8.46 8.45 1suwC1 ARG 237 HA -0.01 0.07 0.31 -0.75 4.34 3.96 1suwC1 ARG 237 HB2 0.12 0.09 0.18 -0.04 1.90 2.26 1suwC1 ARG 237 HB3 0.32 -0.03 0.10 -0.04 1.80 2.15 1suwC1 ARG 237 HG2 -0.09 -0.05 -0.12 -0.04 1.67 1.36 1suwC1 ARG 237 HG3 -0.15 0.08 0.06 -0.04 1.67 1.62 1suwC1 ARG 237 HD2 0.12 -0.00 -0.01 -0.04 3.22 3.28 1suwC1 ARG 237 HD3 -0.36 -0.04 -0.05 -0.04 3.22 2.73 1suwC1 PHE 238 H 0.36 0.15 -0.19 -0.55 8.34 8.10 1suwC1 PHE 238 HA 0.07 0.07 0.41 -0.75 4.62 4.42 1suwC1 PHE 238 HB2 0.23 0.01 0.08 -0.04 3.15 3.43 1suwC1 PHE 238 HB3 0.14 0.01 0.06 -0.04 3.06 3.22 1suwC1 PHE 238 HD2 0.18 -0.03 -0.07 -0.04 7.28 7.32 1suwC1 PHE 238 HE2 0.18 0.00 -0.02 -0.04 7.38 7.50 1suwC1 PHE 238 HZ 0.24 0.03 -0.02 -0.04 7.32 7.53 1suwC1 ARG 239 H 0.21 0.12 -0.16 -0.55 8.46 8.08 1suwC1 ARG 239 HA 0.12 0.09 0.49 -0.75 4.34 4.28 1suwC1 ARG 239 HB2 0.10 0.00 0.07 -0.04 1.90 2.03 1suwC1 ARG 239 HB3 0.19 -0.00 0.10 -0.04 1.80 2.04 1suwC1 ARG 239 HG2 0.11 -0.05 0.12 -0.04 1.67 1.81 1suwC1 ARG 239 HG3 0.07 0.09 0.04 -0.04 1.67 1.83 1suwC1 ARG 239 HD2 0.05 -0.01 -0.01 -0.04 3.22 3.21 1suwC1 ARG 239 HD3 0.05 -0.01 -0.07 -0.04 3.22 3.15 1suwC1 ASN 240 H 0.01 0.62 -0.10 -0.55 8.53 8.50 1suwC1 ASN 240 HA -0.01 0.05 0.50 -0.75 4.76 4.54 1suwC1 ASN 240 HB2 -0.06 0.11 -0.02 -0.04 2.88 2.87 1suwC1 ASN 240 HB3 -0.06 -0.06 0.07 -0.04 2.79 2.70 1suwC1 ASN 240 HD21 0.01 -0.05 -0.06 -0.04 7.03 6.88 1suwC1 ASN 240 HD22 -0.02 0.03 -0.15 -0.04 7.74 7.56 1suwC1 LEU 241 H -0.22 0.36 -0.45 -0.55 8.37 7.51 1suwC1 LEU 241 HA -0.27 0.02 0.42 -0.75 4.35 3.76 1suwC1 LEU 241 HB2 -0.37 0.14 0.15 -0.04 1.64 1.52 1suwC1 LEU 241 HB3 -0.86 0.14 0.17 -0.04 1.64 1.05 1suwC1 LEU 241 HG -0.44 -0.02 -0.02 -0.04 1.64 1.12 1suwC1 LEU 241 HD13 -1.08 -0.00 -0.30 -0.04 0.93 -0.49 1suwC1 LEU 241 HD23 -0.29 -0.01 -0.02 -0.04 0.89 0.52 1suwC1 PHE 242 H -0.39 0.28 -0.08 -0.55 8.34 7.60 1suwC1 PHE 242 HA -0.08 0.07 0.36 -0.75 4.62 4.21 1suwC1 PHE 242 HB2 -0.10 0.06 0.07 -0.04 3.15 3.14 1suwC1 PHE 242 HB3 -0.07 0.01 0.04 -0.04 3.06 3.01 1suwC1 PHE 242 HD2 -0.18 0.06 0.07 -0.04 7.28 7.18 1suwC1 PHE 242 HE2 -0.84 0.02 -0.02 -0.04 7.38 6.50 1suwC1 PHE 242 HZ -0.23 -0.04 -0.01 -0.04 7.32 7.00 1suwC1 GLY 243 H 0.03 0.18 -0.33 -0.55 8.43 7.76 1suwC1 GLY 243 HA2 0.03 0.08 0.43 -0.51 4.01 4.04 1suwC1 GLY 243 HA3 0.00 0.04 0.26 -0.51 4.01 3.80 1suwC1 LYS 244 H -0.08 0.56 -0.06 -0.55 8.42 8.28 1suwC1 LYS 244 HA -0.07 0.01 0.34 -0.75 4.32 3.84 1suwC1 LYS 244 HB2 -0.14 0.17 0.13 -0.04 1.87 1.98 1suwC1 LYS 244 HB3 -0.13 -0.16 -0.04 -0.04 1.79 1.41 1suwC1 LYS 244 HG2 -0.08 -0.09 -0.01 -0.04 1.46 1.24 1suwC1 LYS 244 HG3 -0.08 0.12 0.07 -0.04 1.46 1.53 1suwC1 LYS 244 HD2 -0.14 0.09 -0.13 -0.04 1.69 1.47 1suwC1 LYS 244 HD3 -0.14 -0.23 -0.31 -0.04 1.68 0.97 1suwC1 LYS 244 HE2 -0.09 -0.10 -0.09 -0.04 2.99 2.66 1suwC1 LYS 244 HE3 -0.08 0.00 -0.06 -0.04 2.99 2.81 1suwC1 VAL 245 H -0.11 0.51 -0.29 -0.55 8.24 7.80 1suwC1 VAL 245 HA -0.18 -0.01 0.40 -0.75 4.13 3.58 1suwC1 VAL 245 HB -0.04 0.09 0.10 -0.04 2.12 2.23 1suwC1 VAL 245 HG13 0.11 -0.00 -0.13 -0.04 0.97 0.91 1suwC1 VAL 245 HG23 -0.18 0.01 -0.00 -0.04 0.95 0.75 1suwC1 ARG 246 H 0.00 0.39 -0.19 -0.55 8.46 8.11 1suwC1 ARG 246 HA 0.06 0.06 0.44 -0.75 4.34 4.14 1suwC1 ARG 246 HB2 0.02 0.09 0.11 -0.04 1.90 2.08 1suwC1 ARG 246 HB3 0.03 -0.05 0.09 -0.04 1.80 1.83 1suwC1 ARG 246 HG2 0.06 -0.03 0.04 -0.04 1.67 1.70 1suwC1 ARG 246 HG3 0.06 0.22 0.12 -0.04 1.67 2.03 1suwC1 ARG 246 HD2 0.03 -0.02 0.02 -0.04 3.22 3.20 1suwC1 ARG 246 HD3 0.03 -0.02 0.03 -0.04 3.22 3.22 1suwC1 SER 247 H -0.04 0.28 -0.57 -0.55 8.46 7.59 1suwC1 SER 247 HA -0.01 0.19 0.79 -0.75 4.49 4.70 1suwC1 SER 247 HB2 -0.03 -0.09 0.09 -0.04 3.95 3.88 1suwC1 SER 247 HB3 -0.02 -0.01 -0.03 -0.04 3.93 3.83 1suwC1 ILE 248 H -0.07 0.42 -0.29 -0.55 8.25 7.77 1suwC1 ILE 248 HA -0.11 -0.16 0.42 -0.75 4.18 3.57 1suwC1 ILE 248 HB -0.19 0.20 0.15 -0.04 1.89 2.01 1suwC1 ILE 248 HG12 -0.24 -0.18 0.05 -0.04 1.49 1.07 1suwC1 ILE 248 HG13 -0.23 0.14 0.13 -0.04 1.21 1.21 1suwC1 ILE 248 HG23 -0.22 -0.04 -0.18 -0.04 0.93 0.45 1suwC1 ILE 248 HD13 -0.70 0.01 0.06 -0.04 0.88 0.21 1suwC1 GLY 249 H -0.07 -0.04 0.13 -0.55 8.43 7.90 1suwC1 GLY 249 HA2 -0.01 0.22 0.49 -0.51 4.01 4.21 1suwC1 GLY 249 HA3 -0.02 0.08 0.16 -0.51 4.01 3.71