============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. TYR 35 0.840 47.892 37.296 5.516 -99.200 -91.000 PHE 62 1.000 41.908 52.326 -6.136 -99.200 -91.000 HIS 69 0.900 35.720 62.702 -9.105 -99.200 -91.000 TRP 75 1.040 36.708 61.337 -3.477 -99.200 -91.000 TRP6 75 1.020 36.248 60.284 -1.401 -99.200 -91.000 HIS 86 0.900 42.032 47.171 -8.579 -99.200 -91.000 PHE 96 1.000 40.976 57.113 1.391 -99.200 -91.000 PHE 104 1.000 34.512 52.156 0.022 -99.200 -91.000 PHE 108 1.000 33.464 47.869 -1.868 -99.200 -91.000 TYR 109 0.840 28.289 47.800 8.147 -99.200 -91.000 HIS 116 0.900 41.019 54.982 18.246 -99.200 -91.000 PHE 123 1.000 41.654 56.818 27.486 -99.200 -91.000 HIS 127 0.900 44.489 65.192 19.675 -99.200 -91.000 TYR 135 0.840 40.753 58.787 33.134 -99.200 -91.000 HIS 145 0.900 36.632 50.829 14.072 -99.200 -91.000 HIS 174 0.900 51.037 56.392 17.727 -99.200 -91.000 HIS 195 0.900 38.457 30.660 10.627 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3da8A1 PRO 4 HA 0.03 0.16 0.69 -0.51 4.44 4.81 3da8A1 PRO 4 HB2 0.01 -0.01 -0.08 -0.04 2.28 2.16 3da8A1 PRO 4 HB3 0.01 0.03 -0.01 -0.04 2.02 2.02 3da8A1 PRO 4 HG2 0.01 0.00 0.04 -0.04 2.03 2.04 3da8A1 PRO 4 HG3 0.01 -0.01 0.06 -0.04 2.03 2.05 3da8A1 PRO 4 HD2 0.01 0.07 0.17 -0.04 3.68 3.89 3da8A1 PRO 4 HD3 0.01 0.10 0.16 -0.04 3.65 3.88 3da8A1 LEU 5 H 0.04 0.35 0.33 -0.55 8.37 8.54 3da8A1 LEU 5 HA 0.03 0.13 0.81 -0.75 4.35 4.57 3da8A1 LEU 5 HB2 0.09 0.03 0.11 -0.04 1.64 1.82 3da8A1 LEU 5 HB3 0.04 -0.10 0.19 -0.04 1.64 1.73 3da8A1 LEU 5 HG -0.01 0.01 -0.28 -0.04 1.64 1.32 3da8A1 LEU 5 HD13 0.04 0.01 0.01 -0.04 0.93 0.94 3da8A1 LEU 5 HD23 -0.03 0.00 -0.09 -0.04 0.89 0.74 3da8A1 ARG 6 H 0.01 0.24 0.15 -0.55 8.46 8.30 3da8A1 ARG 6 HA 0.00 0.23 1.06 -0.75 4.34 4.88 3da8A1 ARG 6 HB2 0.00 -0.02 0.13 -0.04 1.90 1.96 3da8A1 ARG 6 HB3 0.00 0.04 -0.05 -0.04 1.80 1.74 3da8A1 ARG 6 HG2 0.01 0.02 -0.14 -0.04 1.67 1.51 3da8A1 ARG 6 HG3 0.01 0.05 -0.28 -0.04 1.67 1.41 3da8A1 ARG 6 HD2 0.00 -0.02 -0.03 -0.04 3.22 3.13 3da8A1 ARG 6 HD3 0.00 0.02 -0.05 -0.04 3.22 3.15 3da8A1 VAL 7 H -0.01 0.76 0.31 -0.55 8.24 8.75 3da8A1 VAL 7 HA -0.01 0.17 0.89 -0.75 4.13 4.43 3da8A1 VAL 7 HB -0.02 -0.12 0.25 -0.04 2.12 2.20 3da8A1 VAL 7 HG13 -0.01 0.05 -0.05 -0.04 0.97 0.92 3da8A1 VAL 7 HG23 -0.04 0.03 -0.11 -0.04 0.95 0.79 3da8A1 PRO 8 HA 0.00 0.08 0.47 -0.51 4.44 4.48 3da8A1 PRO 8 HB2 -0.01 0.20 -0.01 -0.04 2.28 2.42 3da8A1 PRO 8 HB3 -0.00 -0.04 0.10 -0.04 2.02 2.04 3da8A1 PRO 8 HG2 -0.01 0.01 0.07 -0.04 2.03 2.07 3da8A1 PRO 8 HG3 -0.00 -0.02 0.03 -0.04 2.03 1.99 3da8A1 PRO 8 HD2 -0.01 0.09 0.20 -0.04 3.68 3.92 3da8A1 PRO 8 HD3 -0.01 0.28 0.21 -0.04 3.65 4.09 3da8A1 PRO 9 HA -0.02 0.10 0.38 -0.51 4.44 4.39 3da8A1 PRO 9 HB2 -0.02 -0.06 -0.01 -0.04 2.28 2.15 3da8A1 PRO 9 HB3 -0.04 0.28 -0.01 -0.04 2.02 2.21 3da8A1 PRO 9 HG2 0.00 -0.05 0.06 -0.04 2.03 2.00 3da8A1 PRO 9 HG3 0.02 0.10 -0.13 -0.04 2.03 1.97 3da8A1 PRO 9 HD2 0.00 0.02 0.18 -0.04 3.68 3.83 3da8A1 PRO 9 HD3 0.01 0.13 0.12 -0.04 3.65 3.88 3da8A1 SER 10 H -0.04 0.53 0.39 -0.55 8.46 8.79 3da8A1 SER 10 HA -0.02 0.17 0.78 -0.75 4.49 4.67 3da8A1 SER 10 HB2 -0.01 -0.10 0.13 -0.04 3.95 3.93 3da8A1 SER 10 HB3 -0.01 0.12 -0.08 -0.04 3.93 3.92 3da8A1 ALA 11 H -0.06 0.31 0.17 -0.55 8.40 8.27 3da8A1 ALA 11 HA -0.06 0.02 0.49 -0.75 4.34 4.04 3da8A1 ALA 11 HB3 -0.09 -0.03 0.03 -0.04 1.41 1.29 3da8A1 PRO 12 HA -0.04 0.09 0.40 -0.51 4.44 4.38 3da8A1 PRO 12 HB2 -0.01 0.02 -0.04 -0.04 2.28 2.21 3da8A1 PRO 12 HB3 -0.01 -0.01 0.04 -0.04 2.02 2.00 3da8A1 PRO 12 HG2 -0.01 0.03 0.16 -0.04 2.03 2.17 3da8A1 PRO 12 HG3 -0.01 -0.05 0.08 -0.04 2.03 2.02 3da8A1 PRO 12 HD2 -0.02 0.13 0.50 -0.04 3.68 4.26 3da8A1 PRO 12 HD3 -0.02 -0.00 0.03 -0.04 3.65 3.62 3da8A1 ALA 13 H -0.04 0.58 0.35 -0.55 8.40 8.74 3da8A1 ALA 13 HA -0.01 0.26 0.49 -0.75 4.34 4.33 3da8A1 ALA 13 HB3 -0.03 -0.04 -0.03 -0.04 1.41 1.26 3da8A1 ARG 14 H 0.01 0.18 0.29 -0.55 8.46 8.38 3da8A1 ARG 14 HA 0.02 0.19 0.97 -0.75 4.34 4.77 3da8A1 ARG 14 HB2 0.02 -0.01 0.34 -0.04 1.90 2.20 3da8A1 ARG 14 HB3 0.03 0.04 0.06 -0.04 1.80 1.88 3da8A1 ARG 14 HG2 0.02 -0.02 0.01 -0.04 1.67 1.64 3da8A1 ARG 14 HG3 0.01 0.02 0.01 -0.04 1.67 1.68 3da8A1 ARG 14 HD2 0.02 -0.08 0.04 -0.04 3.22 3.15 3da8A1 ARG 14 HD3 0.02 0.14 0.13 -0.04 3.22 3.47 3da8A1 LEU 15 H 0.01 0.69 0.42 -0.55 8.37 8.94 3da8A1 LEU 15 HA -0.01 0.30 1.06 -0.75 4.35 4.94 3da8A1 LEU 15 HB2 0.02 0.00 -0.16 -0.04 1.64 1.46 3da8A1 LEU 15 HB3 0.02 0.07 -0.05 -0.04 1.64 1.64 3da8A1 LEU 15 HG -0.01 -0.08 -0.42 -0.04 1.64 1.08 3da8A1 LEU 15 HD13 -0.01 0.03 -0.21 -0.04 0.93 0.70 3da8A1 LEU 15 HD23 0.04 -0.02 -0.20 -0.04 0.89 0.67 3da8A1 VAL 16 H -0.04 0.62 0.42 -0.55 8.24 8.69 3da8A1 VAL 16 HA -0.05 0.29 1.08 -0.75 4.13 4.70 3da8A1 VAL 16 HB -0.06 -0.01 0.14 -0.04 2.12 2.15 3da8A1 VAL 16 HG13 0.08 -0.04 -0.25 -0.04 0.97 0.72 3da8A1 VAL 16 HG23 -0.01 0.04 -0.10 -0.04 0.95 0.84 3da8A1 VAL 17 H -0.08 0.61 0.36 -0.55 8.24 8.59 3da8A1 VAL 17 HA -0.08 0.17 1.09 -0.75 4.13 4.57 3da8A1 VAL 17 HB -0.08 0.03 0.15 -0.04 2.12 2.18 3da8A1 VAL 17 HG13 -0.06 -0.05 -0.18 -0.04 0.97 0.64 3da8A1 VAL 17 HG23 -0.04 0.01 -0.12 -0.04 0.95 0.77 3da8A1 LEU 18 H -0.15 0.76 0.39 -0.55 8.37 8.82 3da8A1 LEU 18 HA -0.39 0.31 1.02 -0.75 4.35 4.53 3da8A1 LEU 18 HB2 -0.45 -0.07 0.18 -0.04 1.64 1.26 3da8A1 LEU 18 HB3 -1.51 -0.04 0.01 -0.04 1.64 0.06 3da8A1 LEU 18 HG -0.24 0.03 -0.16 -0.04 1.64 1.23 3da8A1 LEU 18 HD13 -0.55 -0.01 -0.10 -0.04 0.93 0.23 3da8A1 LEU 18 HD23 -0.29 0.01 -0.10 -0.04 0.89 0.47 3da8A1 ALA 19 H -0.08 0.84 0.38 -0.55 8.40 8.99 3da8A1 ALA 19 HA 0.12 0.03 0.50 -0.75 4.34 4.25 3da8A1 ALA 19 HB3 -0.01 -0.02 -0.19 -0.04 1.41 1.15 3da8A1 SER 20 H 0.09 0.31 0.25 -0.55 8.46 8.56 3da8A1 SER 20 HA 0.07 0.16 0.87 -0.75 4.49 4.84 3da8A1 SER 20 HB2 -0.01 0.14 0.15 -0.04 3.95 4.19 3da8A1 SER 20 HB3 -0.04 0.08 0.19 -0.04 3.93 4.12 3da8A1 GLY 21 H 0.03 -0.04 0.12 -0.55 8.43 7.99 3da8A1 GLY 21 HA2 0.00 0.33 0.85 -0.51 4.01 4.68 3da8A1 GLY 21 HA3 0.00 0.02 0.37 -0.51 4.01 3.89 3da8A1 THR 22 H 0.00 0.21 0.20 -0.55 8.28 8.15 3da8A1 THR 22 HA -0.01 0.09 0.35 -0.75 4.39 4.07 3da8A1 THR 22 HB -0.01 0.12 0.12 -0.04 4.32 4.50 3da8A1 THR 22 HG23 -0.00 0.03 0.07 -0.04 1.22 1.28 3da8A1 GLY 23 H -0.00 -0.01 -0.18 -0.55 8.43 7.69 3da8A1 GLY 23 HA2 -0.01 -0.04 0.24 -0.51 4.01 3.69 3da8A1 GLY 23 HA3 -0.01 0.21 0.26 -0.51 4.01 3.96 3da8A1 SER 24 H -0.01 0.02 -0.17 -0.55 8.46 7.75 3da8A1 SER 24 HA -0.02 0.20 0.36 -0.75 4.49 4.27 3da8A1 SER 24 HB2 -0.03 0.11 0.00 -0.04 3.95 3.99 3da8A1 SER 24 HB3 -0.02 0.05 0.04 -0.04 3.93 3.95 3da8A1 LEU 25 H -0.01 -0.01 -0.14 -0.55 8.37 7.67 3da8A1 LEU 25 HA -0.02 0.16 0.41 -0.75 4.35 4.15 3da8A1 LEU 25 HB2 -0.01 0.03 0.03 -0.04 1.64 1.65 3da8A1 LEU 25 HB3 -0.01 -0.11 0.01 -0.04 1.64 1.49 3da8A1 LEU 25 HG -0.01 0.05 -0.26 -0.04 1.64 1.38 3da8A1 LEU 25 HD13 -0.01 0.03 0.01 -0.04 0.93 0.91 3da8A1 LEU 25 HD23 0.00 -0.00 -0.08 -0.04 0.89 0.77 3da8A1 LEU 26 H -0.02 -0.08 -0.29 -0.55 8.37 7.43 3da8A1 LEU 26 HA -0.03 0.08 0.41 -0.75 4.35 4.05 3da8A1 LEU 26 HB2 -0.03 -0.10 0.02 -0.04 1.64 1.49 3da8A1 LEU 26 HB3 -0.03 0.08 0.08 -0.04 1.64 1.73 3da8A1 LEU 26 HG -0.03 0.08 -0.31 -0.04 1.64 1.34 3da8A1 LEU 26 HD13 -0.04 0.01 -0.03 -0.04 0.93 0.82 3da8A1 LEU 26 HD23 -0.04 -0.02 -0.07 -0.04 0.89 0.73 3da8A1 ARG 27 H -0.03 0.45 -0.24 -0.55 8.46 8.09 3da8A1 ARG 27 HA -0.03 0.07 0.35 -0.75 4.34 3.97 3da8A1 ARG 27 HB2 -0.03 0.11 0.16 -0.04 1.90 2.10 3da8A1 ARG 27 HB3 -0.03 0.01 -0.02 -0.04 1.80 1.72 3da8A1 ARG 27 HG2 -0.02 0.02 -0.00 -0.04 1.67 1.63 3da8A1 ARG 27 HG3 -0.02 0.08 0.01 -0.04 1.67 1.70 3da8A1 ARG 27 HD2 -0.02 -0.05 -0.01 -0.04 3.22 3.09 3da8A1 ARG 27 HD3 -0.02 0.03 -0.02 -0.04 3.22 3.16 3da8A1 SER 28 H -0.04 0.33 -0.17 -0.55 8.46 8.04 3da8A1 SER 28 HA -0.05 0.04 0.39 -0.75 4.49 4.12 3da8A1 SER 28 HB2 -0.03 0.06 0.14 -0.04 3.95 4.07 3da8A1 SER 28 HB3 -0.04 0.01 -0.03 -0.04 3.93 3.83 3da8A1 LEU 29 H -0.05 0.47 -0.15 -0.55 8.37 8.10 3da8A1 LEU 29 HA -0.12 0.04 0.40 -0.75 4.35 3.92 3da8A1 LEU 29 HB2 -0.04 0.03 0.13 -0.04 1.64 1.72 3da8A1 LEU 29 HB3 -0.04 0.02 -0.06 -0.04 1.64 1.51 3da8A1 LEU 29 HG -0.03 -0.01 -0.05 -0.04 1.64 1.51 3da8A1 LEU 29 HD13 -0.01 -0.04 -0.15 -0.04 0.93 0.69 3da8A1 LEU 29 HD23 0.02 0.01 -0.11 -0.04 0.89 0.77 3da8A1 LEU 30 H -0.06 0.60 -0.08 -0.55 8.37 8.28 3da8A1 LEU 30 HA -0.06 0.05 0.39 -0.75 4.35 3.98 3da8A1 LEU 30 HB2 -0.04 0.02 0.11 -0.04 1.64 1.68 3da8A1 LEU 30 HB3 -0.04 0.03 -0.01 -0.04 1.64 1.58 3da8A1 LEU 30 HG -0.04 0.00 0.02 -0.04 1.64 1.58 3da8A1 LEU 30 HD13 -0.03 -0.03 -0.15 -0.04 0.93 0.67 3da8A1 LEU 30 HD23 -0.03 0.01 -0.00 -0.04 0.89 0.82 3da8A1 ASP 31 H -0.07 0.51 -0.18 -0.55 8.40 8.11 3da8A1 ASP 31 HA -0.06 0.03 0.41 -0.75 4.63 4.26 3da8A1 ASP 31 HB2 -0.07 0.06 0.13 -0.04 2.71 2.79 3da8A1 ASP 31 HB3 -0.06 -0.07 -0.01 -0.04 2.70 2.53 3da8A1 ALA 32 H -0.18 0.37 -0.28 -0.55 8.40 7.77 3da8A1 ALA 32 HA -0.20 0.01 0.44 -0.75 4.34 3.83 3da8A1 ALA 32 HB3 -0.46 -0.02 0.08 -0.04 1.41 0.97 3da8A1 ALA 33 H -0.24 0.41 -0.23 -0.55 8.40 7.79 3da8A1 ALA 33 HA -0.18 0.05 0.40 -0.75 4.34 3.86 3da8A1 ALA 33 HB3 -0.04 -0.01 0.16 -0.04 1.41 1.48 3da8A1 VAL 34 H -0.04 0.63 0.22 -0.55 8.24 8.50 3da8A1 VAL 34 HA 0.01 0.16 0.78 -0.75 4.13 4.32 3da8A1 VAL 34 HB -0.00 -0.14 0.10 -0.04 2.12 2.04 3da8A1 VAL 34 HG13 -0.03 0.01 -0.20 -0.04 0.97 0.71 3da8A1 VAL 34 HG23 -0.02 -0.00 -0.10 -0.04 0.95 0.78 3da8A1 GLY 35 H 0.02 0.11 0.14 -0.55 8.43 8.15 3da8A1 GLY 35 HA2 0.02 0.02 0.37 -0.51 4.01 3.91 3da8A1 GLY 35 HA3 0.03 -0.06 0.42 -0.51 4.01 3.88 3da8A1 ASP 36 H 0.04 0.06 0.24 -0.55 8.40 8.20 3da8A1 ASP 36 HA 0.02 0.12 0.34 -0.75 4.63 4.36 3da8A1 ASP 36 HB2 0.03 -0.04 0.14 -0.04 2.71 2.80 3da8A1 ASP 36 HB3 0.01 0.01 0.10 -0.04 2.70 2.78 3da8A1 TYR 37 H 0.16 0.41 -0.18 -0.55 8.29 8.13 3da8A1 TYR 37 HA -0.01 -0.01 0.44 -0.75 4.56 4.22 3da8A1 TYR 37 HB2 -0.01 0.11 0.28 -0.04 3.06 3.40 3da8A1 TYR 37 HB3 -0.01 0.00 0.15 -0.04 2.98 3.08 3da8A1 TYR 37 HD2 -0.01 0.09 -0.04 -0.04 7.15 7.16 3da8A1 TYR 37 HE2 -0.01 -0.05 -0.12 -0.04 6.85 6.63 3da8A1 PRO 38 HA -0.09 0.17 0.27 -0.51 4.44 4.28 3da8A1 PRO 38 HB2 -0.17 -0.08 0.19 -0.04 2.28 2.18 3da8A1 PRO 38 HB3 -0.16 0.06 0.14 -0.04 2.02 2.02 3da8A1 PRO 38 HG2 -0.43 -0.02 0.05 -0.04 2.03 1.59 3da8A1 PRO 38 HG3 -0.29 0.07 0.15 -0.04 2.03 1.92 3da8A1 PRO 38 HD2 -1.21 0.02 0.19 -0.04 3.68 2.65 3da8A1 PRO 38 HD3 -0.30 0.15 0.26 -0.04 3.65 3.72 3da8A1 ALA 39 H 0.02 0.31 -0.52 -0.55 8.40 7.66 3da8A1 ALA 39 HA 0.00 0.19 0.70 -0.75 4.34 4.48 3da8A1 ALA 39 HB3 0.05 -0.02 -0.18 -0.04 1.41 1.22 3da8A1 ARG 40 H 0.04 0.61 0.30 -0.55 8.46 8.86 3da8A1 ARG 40 HA 0.06 0.16 0.73 -0.75 4.34 4.54 3da8A1 ARG 40 HB2 0.03 -0.00 0.02 -0.04 1.90 1.90 3da8A1 ARG 40 HB3 0.02 0.06 -0.02 -0.04 1.80 1.82 3da8A1 ARG 40 HG2 0.04 -0.02 -0.44 -0.04 1.67 1.22 3da8A1 ARG 40 HG3 0.03 -0.04 -0.09 -0.04 1.67 1.53 3da8A1 ARG 40 HD2 0.02 -0.03 0.07 -0.04 3.22 3.24 3da8A1 ARG 40 HD3 0.05 0.11 0.14 -0.04 3.22 3.48 3da8A1 VAL 41 H 0.01 0.21 0.11 -0.55 8.24 8.02 3da8A1 VAL 41 HA -0.01 0.13 0.80 -0.75 4.13 4.31 3da8A1 VAL 41 HB -0.02 0.06 0.14 -0.04 2.12 2.26 3da8A1 VAL 41 HG13 -0.04 -0.03 -0.14 -0.04 0.97 0.72 3da8A1 VAL 41 HG23 -0.02 -0.01 -0.10 -0.04 0.95 0.78 3da8A1 VAL 42 H -0.02 0.61 0.41 -0.55 8.24 8.68 3da8A1 VAL 42 HA -0.00 0.19 0.74 -0.75 4.13 4.30 3da8A1 VAL 42 HB 0.04 -0.00 0.11 -0.04 2.12 2.23 3da8A1 VAL 42 HG13 0.02 0.02 -0.02 -0.04 0.97 0.95 3da8A1 VAL 42 HG23 -0.01 0.05 -0.12 -0.04 0.95 0.83 3da8A1 ALA 43 H -0.09 0.24 0.23 -0.55 8.40 8.23 3da8A1 ALA 43 HA -0.11 0.28 0.52 -0.75 4.34 4.27 3da8A1 ALA 43 HB3 -0.57 0.01 -0.10 -0.04 1.41 0.72 3da8A1 VAL 44 H -0.08 0.74 0.30 -0.55 8.24 8.65 3da8A1 VAL 44 HA -0.18 0.25 1.04 -0.75 4.13 4.48 3da8A1 VAL 44 HB -0.10 0.04 0.07 -0.04 2.12 2.09 3da8A1 VAL 44 HG13 -0.13 -0.03 -0.22 -0.04 0.97 0.54 3da8A1 VAL 44 HG23 -0.07 -0.01 -0.16 -0.04 0.95 0.67 3da8A1 GLY 45 H -0.46 0.61 0.35 -0.55 8.43 8.39 3da8A1 GLY 45 HA2 -1.52 0.28 1.02 -0.51 4.01 3.28 3da8A1 GLY 45 HA3 -1.47 -0.01 0.32 -0.51 4.01 2.33 3da8A1 VAL 46 H -0.28 0.74 0.45 -0.55 8.24 8.60 3da8A1 VAL 46 HA 0.11 0.30 1.05 -0.75 4.13 4.83 3da8A1 VAL 46 HB 0.05 -0.05 0.21 -0.04 2.12 2.29 3da8A1 VAL 46 HG13 -0.06 -0.02 -0.26 -0.04 0.97 0.59 3da8A1 VAL 46 HG23 -0.01 0.01 -0.09 -0.04 0.95 0.82 3da8A1 ASP 47 H 0.22 0.20 0.24 -0.55 8.40 8.50 3da8A1 ASP 47 HA 0.25 0.21 0.81 -0.75 4.63 5.15 3da8A1 ASP 47 HB2 0.14 -0.06 0.25 -0.04 2.71 2.99 3da8A1 ASP 47 HB3 0.40 0.04 0.01 -0.04 2.70 3.11 3da8A1 ARG 48 H 0.07 0.27 0.05 -0.55 8.46 8.30 3da8A1 ARG 48 HA 0.04 0.08 0.53 -0.75 4.34 4.23 3da8A1 ARG 48 HB2 0.00 0.03 0.13 -0.04 1.90 2.02 3da8A1 ARG 48 HB3 -0.00 0.08 -0.22 -0.04 1.80 1.62 3da8A1 ARG 48 HG2 0.02 -0.23 -0.05 -0.04 1.67 1.37 3da8A1 ARG 48 HG3 0.01 0.27 -0.37 -0.04 1.67 1.54 3da8A1 ARG 48 HD2 -0.02 0.21 0.10 -0.04 3.22 3.47 3da8A1 ARG 48 HD3 -0.02 0.02 0.03 -0.04 3.22 3.20 3da8A1 GLU 49 H 0.02 0.14 0.13 -0.55 8.60 8.33 3da8A1 GLU 49 HA 0.01 0.07 0.60 -0.75 4.29 4.22 3da8A1 GLU 49 HB2 0.01 -0.00 0.14 -0.04 2.09 2.19 3da8A1 GLU 49 HB3 0.01 0.03 0.02 -0.04 1.99 2.01 3da8A1 CYS 50 H 0.00 0.27 0.22 -0.55 8.50 8.45 3da8A1 CYS 50 HA 0.00 0.13 0.48 -0.75 4.58 4.44 3da8A1 CYS 50 HB2 0.00 0.02 -0.04 -0.04 2.97 2.91 3da8A1 CYS 50 HB3 0.01 0.29 -0.29 -0.04 2.97 2.93 3da8A1 ARG 51 H -0.00 0.21 0.08 -0.55 8.46 8.20 3da8A1 ARG 51 HA -0.01 0.10 0.43 -0.75 4.34 4.11 3da8A1 ALA 52 H -0.01 0.46 -0.14 -0.55 8.40 8.17 3da8A1 ALA 52 HA -0.02 0.10 0.31 -0.75 4.34 3.97 3da8A1 ALA 52 HB3 -0.01 -0.03 -0.13 -0.04 1.41 1.20 3da8A1 ALA 53 H -0.01 0.12 -0.37 -0.55 8.40 7.59 3da8A1 ALA 53 HA -0.03 0.11 0.39 -0.75 4.34 4.05 3da8A1 ALA 53 HB3 -0.01 0.03 0.05 -0.04 1.41 1.44 3da8A1 GLU 54 H -0.01 0.24 -0.21 -0.55 8.60 8.07 3da8A1 GLU 54 HA -0.00 0.06 0.42 -0.75 4.29 4.02 3da8A1 GLU 54 HB2 -0.01 0.07 0.16 -0.04 2.09 2.27 3da8A1 GLU 54 HB3 -0.00 0.02 0.02 -0.04 1.99 1.98 3da8A1 GLU 54 HG2 -0.00 0.02 -0.01 -0.04 2.34 2.31 3da8A1 GLU 54 HG3 -0.00 0.03 0.03 -0.04 2.34 2.36 3da8A1 ILE 55 H -0.01 0.59 -0.05 -0.55 8.25 8.22 3da8A1 ILE 55 HA -0.01 0.04 0.43 -0.75 4.18 3.88 3da8A1 ILE 55 HB -0.02 0.01 0.12 -0.04 1.89 1.96 3da8A1 ILE 55 HG12 -0.02 0.01 -0.01 -0.04 1.49 1.43 3da8A1 ILE 55 HG13 -0.01 -0.01 0.01 -0.04 1.21 1.16 3da8A1 ILE 55 HG23 -0.02 0.00 -0.20 -0.04 0.93 0.67 3da8A1 ILE 55 HD13 -0.02 -0.04 -0.12 -0.04 0.88 0.65 3da8A1 ALA 56 H -0.02 0.47 -0.20 -0.55 8.40 8.10 3da8A1 ALA 56 HA -0.03 0.04 0.36 -0.75 4.34 3.97 3da8A1 ALA 56 HB3 -0.04 0.02 -0.01 -0.04 1.41 1.35 3da8A1 ALA 57 H -0.01 0.42 -0.16 -0.55 8.40 8.11 3da8A1 ALA 57 HA 0.00 0.11 0.40 -0.75 4.34 4.09 3da8A1 ALA 57 HB3 0.00 0.00 0.10 -0.04 1.41 1.47 3da8A1 GLU 58 H -0.01 0.51 -0.17 -0.55 8.60 8.38 3da8A1 GLU 58 HA -0.00 -0.02 0.41 -0.75 4.29 3.92 3da8A1 GLU 58 HB2 -0.01 0.11 0.17 -0.04 2.09 2.32 3da8A1 GLU 58 HB3 -0.01 -0.04 0.03 -0.04 1.99 1.93 3da8A1 GLU 58 HG2 -0.01 -0.05 0.03 -0.04 2.34 2.28 3da8A1 GLU 58 HG3 -0.00 -0.03 0.04 -0.04 2.34 2.31 3da8A1 ALA 59 H -0.01 0.31 -0.55 -0.55 8.40 7.60 3da8A1 ALA 59 HA -0.01 0.11 0.74 -0.75 4.34 4.42 3da8A1 ALA 59 HB3 -0.02 -0.01 0.09 -0.04 1.41 1.43 3da8A1 SER 60 H -0.00 0.46 -0.34 -0.55 8.46 8.04 3da8A1 SER 60 HA 0.00 0.00 0.29 -0.75 4.49 4.03 3da8A1 SER 60 HB2 0.00 0.16 0.01 -0.04 3.95 4.08 3da8A1 SER 60 HB3 0.01 -0.07 0.19 -0.04 3.93 4.01 3da8A1 VAL 61 H -0.00 0.49 -0.19 -0.55 8.24 7.99 3da8A1 VAL 61 HA 0.00 0.26 0.79 -0.75 4.13 4.43 3da8A1 VAL 61 HB -0.02 -0.13 -0.03 -0.04 2.12 1.90 3da8A1 VAL 61 HG13 -0.04 0.03 -0.38 -0.04 0.97 0.54 3da8A1 VAL 61 HG23 -0.02 0.04 -0.13 -0.04 0.95 0.80 3da8A1 PRO 62 HA 0.05 -0.01 0.42 -0.51 4.44 4.39 3da8A1 PRO 62 HB2 0.16 -0.02 -0.07 -0.04 2.28 2.30 3da8A1 PRO 62 HB3 0.10 -0.00 0.09 -0.04 2.02 2.16 3da8A1 PRO 62 HG2 0.02 0.10 0.25 -0.04 2.03 2.36 3da8A1 PRO 62 HG3 0.12 0.03 0.13 -0.04 2.03 2.27 3da8A1 PRO 62 HD2 0.00 0.23 0.19 -0.04 3.68 4.06 3da8A1 PRO 62 HD3 0.03 0.18 0.20 -0.04 3.65 4.02 3da8A1 VAL 63 H 0.06 0.16 0.21 -0.55 8.24 8.12 3da8A1 VAL 63 HA -0.04 0.35 1.05 -0.75 4.13 4.74 3da8A1 VAL 63 HB 0.02 -0.05 0.13 -0.04 2.12 2.18 3da8A1 VAL 63 HG13 -0.05 -0.04 -0.14 -0.04 0.97 0.71 3da8A1 VAL 63 HG23 -0.02 0.06 -0.05 -0.04 0.95 0.90 3da8A1 PHE 64 H -0.19 0.59 0.38 -0.55 8.34 8.57 3da8A1 PHE 64 HA 0.05 0.18 0.90 -0.75 4.62 5.00 3da8A1 PHE 64 HB2 0.07 -0.01 0.04 -0.04 3.15 3.20 3da8A1 PHE 64 HB3 0.10 0.09 -0.05 -0.04 3.06 3.17 3da8A1 PHE 64 HD2 0.02 0.02 -0.25 -0.04 7.28 7.03 3da8A1 PHE 64 HE2 -0.10 -0.00 -0.23 -0.04 7.38 7.01 3da8A1 PHE 64 HZ -0.06 -0.01 -0.18 -0.04 7.32 7.02 3da8A1 THR 65 H 0.22 0.28 0.13 -0.55 8.28 8.36 3da8A1 THR 65 HA 0.08 0.30 1.00 -0.75 4.39 5.02 3da8A1 THR 65 HB 0.11 0.02 0.06 -0.04 4.32 4.46 3da8A1 THR 65 HG23 0.10 -0.04 -0.29 -0.04 1.22 0.96 3da8A1 VAL 66 H 0.24 0.60 0.19 -0.55 8.24 8.72 3da8A1 VAL 66 HA 0.29 0.17 0.80 -0.75 4.13 4.62 3da8A1 VAL 66 HB 0.20 -0.05 0.08 -0.04 2.12 2.31 3da8A1 VAL 66 HG13 0.03 -0.01 -0.15 -0.04 0.97 0.81 3da8A1 VAL 66 HG23 0.23 0.02 -0.28 -0.04 0.95 0.88 3da8A1 ARG 67 H 0.29 0.20 0.01 -0.55 8.46 8.41 3da8A1 ARG 67 HA 0.23 0.20 0.75 -0.75 4.34 4.76 3da8A1 ARG 67 HB2 0.13 -0.03 0.06 -0.04 1.90 2.02 3da8A1 ARG 67 HB3 0.08 -0.05 0.07 -0.04 1.80 1.86 3da8A1 ARG 67 HG2 0.11 0.13 -0.23 -0.04 1.67 1.64 3da8A1 ARG 67 HG3 0.13 -0.00 -0.15 -0.04 1.67 1.61 3da8A1 ARG 67 HD2 0.06 0.01 -0.04 -0.04 3.22 3.20 3da8A1 ARG 67 HD3 0.05 0.01 -0.02 -0.04 3.22 3.22 3da8A1 LEU 68 H -0.07 0.21 0.21 -0.55 8.37 8.18 3da8A1 LEU 68 HA -0.19 0.07 0.38 -0.75 4.35 3.86 3da8A1 LEU 68 HB2 -0.26 -0.01 0.19 -0.04 1.64 1.52 3da8A1 LEU 68 HB3 -0.19 0.06 -0.05 -0.04 1.64 1.42 3da8A1 LEU 68 HG -1.11 0.01 0.07 -0.04 1.64 0.56 3da8A1 LEU 68 HD13 -0.35 0.01 0.03 -0.04 0.93 0.57 3da8A1 LEU 68 HD23 -0.58 -0.00 0.02 -0.04 0.89 0.29 3da8A1 ALA 69 H 0.01 0.05 -0.18 -0.55 8.40 7.74 3da8A1 ALA 69 HA 0.01 0.13 0.31 -0.75 4.34 4.04 3da8A1 ALA 69 HB3 0.00 0.00 0.05 -0.04 1.41 1.43 3da8A1 ASP 70 H 0.11 0.25 -0.53 -0.55 8.40 7.68 3da8A1 ASP 70 HA -0.05 0.11 0.46 -0.75 4.63 4.40 3da8A1 ASP 70 HB2 0.00 0.09 0.06 -0.04 2.71 2.82 3da8A1 ASP 70 HB3 -0.18 0.01 0.14 -0.04 2.70 2.63 3da8A1 HIS 71 H 0.12 0.39 -0.43 -0.55 8.41 7.96 3da8A1 HIS 71 HA 0.09 0.19 0.81 -0.75 4.63 4.96 3da8A1 HIS 71 HB2 0.22 0.08 0.02 -0.04 3.26 3.54 3da8A1 HIS 71 HB3 0.15 -0.16 -0.01 -0.04 3.20 3.14 3da8A1 HIS 71 HD2 0.35 0.25 -0.16 -0.04 6.97 7.36 3da8A1 HIS 71 HE1 0.06 0.01 -0.03 -0.04 7.75 7.75 3da8A1 PRO 72 HA 0.06 0.18 0.47 -0.51 4.44 4.65 3da8A1 PRO 72 HB2 0.06 0.00 0.03 -0.04 2.28 2.33 3da8A1 PRO 72 HB3 0.05 0.07 0.09 -0.04 2.02 2.19 3da8A1 PRO 72 HG2 0.10 -0.08 0.05 -0.04 2.03 2.06 3da8A1 PRO 72 HG3 0.08 0.08 0.07 -0.04 2.03 2.21 3da8A1 PRO 72 HD2 0.23 0.04 0.21 -0.04 3.68 4.12 3da8A1 PRO 72 HD3 0.10 0.21 0.16 -0.04 3.65 4.09 3da8A1 SER 73 H 0.16 0.20 -0.15 -0.55 8.46 8.12 3da8A1 SER 73 HA 0.06 0.22 0.62 -0.75 4.49 4.64 3da8A1 SER 73 HB2 0.06 -0.04 0.16 -0.04 3.95 4.09 3da8A1 SER 73 HB3 0.06 0.21 -0.18 -0.04 3.93 3.99 3da8A1 ARG 74 H 0.06 0.24 0.16 -0.55 8.46 8.37 3da8A1 ARG 74 HA 0.14 0.14 0.58 -0.75 4.34 4.45 3da8A1 ARG 74 HB2 0.02 0.08 0.15 -0.04 1.90 2.10 3da8A1 ARG 74 HB3 0.07 -0.00 0.14 -0.04 1.80 1.97 3da8A1 ARG 74 HG2 0.04 0.07 0.02 -0.04 1.67 1.75 3da8A1 ARG 74 HG3 0.17 -0.04 -0.10 -0.04 1.67 1.65 3da8A1 ARG 74 HD2 0.13 -0.08 0.12 -0.04 3.22 3.35 3da8A1 ARG 74 HD3 -0.16 0.03 0.06 -0.04 3.22 3.11 3da8A1 ASP 75 H 0.10 0.14 -0.05 -0.55 8.40 8.04 3da8A1 ASP 75 HA 0.12 0.05 0.40 -0.75 4.63 4.45 3da8A1 ASP 75 HB2 0.07 0.05 0.10 -0.04 2.71 2.89 3da8A1 ASP 75 HB3 0.07 0.01 0.07 -0.04 2.70 2.80 3da8A1 ALA 76 H 0.11 0.05 -0.31 -0.55 8.40 7.71 3da8A1 ALA 76 HA 0.05 0.09 0.39 -0.75 4.34 4.12 3da8A1 ALA 76 HB3 0.15 0.03 0.08 -0.04 1.41 1.63 3da8A1 TRP 77 H 0.26 0.39 -0.20 -0.55 7.97 7.87 3da8A1 TRP 77 HA -0.53 0.07 0.43 -0.75 4.62 3.84 3da8A1 TRP 77 HB2 0.02 0.09 0.09 -0.04 3.23 3.40 3da8A1 TRP 77 HB3 0.00 0.09 0.18 -0.04 3.23 3.46 3da8A1 TRP 77 HD1 0.14 0.12 -0.50 -0.04 7.22 6.94 3da8A1 TRP 77 HE1 0.13 0.46 -0.14 -0.04 10.20 10.61 3da8A1 TRP 77 HE3 0.03 0.08 -0.09 -0.04 7.59 7.57 3da8A1 TRP 77 HZ2 0.29 0.00 -0.09 -0.04 7.44 7.60 3da8A1 TRP 77 HZ3 0.04 0.06 -0.02 -0.04 7.13 7.18 3da8A1 TRP 77 HH2 0.17 0.00 -0.21 -0.04 7.19 7.11 3da8A1 ASP 78 H 0.24 0.52 -0.16 -0.55 8.40 8.45 3da8A1 ASP 78 HA -0.28 -0.03 0.39 -0.75 4.63 3.96 3da8A1 ASP 78 HB2 0.27 0.08 0.13 -0.04 2.71 3.14 3da8A1 ASP 78 HB3 0.10 0.19 0.22 -0.04 2.70 3.17 3da8A1 VAL 79 H -0.03 0.58 -0.08 -0.55 8.24 8.16 3da8A1 VAL 79 HA -0.04 0.00 0.36 -0.75 4.13 3.70 3da8A1 VAL 79 HB -0.03 0.12 0.16 -0.04 2.12 2.32 3da8A1 VAL 79 HG13 -0.02 0.00 -0.10 -0.04 0.97 0.81 3da8A1 VAL 79 HG23 0.01 0.03 0.03 -0.04 0.95 0.97 3da8A1 ALA 80 H -0.24 0.46 -0.23 -0.55 8.40 7.85 3da8A1 ALA 80 HA -0.09 0.05 0.40 -0.75 4.34 3.94 3da8A1 ALA 80 HB3 -0.29 0.02 0.08 -0.04 1.41 1.18 3da8A1 ILE 81 H -0.54 0.65 -0.03 -0.55 8.25 7.78 3da8A1 ILE 81 HA -0.10 0.05 0.41 -0.75 4.18 3.79 3da8A1 ILE 81 HB -0.89 0.03 0.03 -0.04 1.89 1.02 3da8A1 ILE 81 HG12 -0.03 -0.00 -0.12 -0.04 1.49 1.30 3da8A1 ILE 81 HG13 0.08 -0.00 -0.00 -0.04 1.21 1.24 3da8A1 ILE 81 HG23 -0.78 0.02 -0.03 -0.04 0.93 0.11 3da8A1 ILE 81 HD13 -0.05 -0.01 -0.11 -0.04 0.88 0.68 3da8A1 THR 82 H -0.07 0.53 -0.23 -0.55 8.28 7.96 3da8A1 THR 82 HA 0.21 0.02 0.48 -0.75 4.39 4.34 3da8A1 THR 82 HB -0.01 0.12 0.06 -0.04 4.32 4.46 3da8A1 THR 82 HG23 -0.09 0.02 -0.15 -0.04 1.22 0.96 3da8A1 ALA 83 H -0.05 0.54 -0.13 -0.55 8.40 8.21 3da8A1 ALA 83 HA -0.05 0.05 0.36 -0.75 4.34 3.94 3da8A1 ALA 83 HB3 -0.05 0.01 0.08 -0.04 1.41 1.41 3da8A1 ALA 84 H -0.09 0.51 -0.18 -0.55 8.40 8.09 3da8A1 ALA 84 HA -0.26 0.06 0.38 -0.75 4.34 3.76 3da8A1 ALA 84 HB3 -0.28 -0.01 0.02 -0.04 1.41 1.10 3da8A1 THR 85 H -0.05 0.52 -0.23 -0.55 8.28 7.97 3da8A1 THR 85 HA -0.10 0.01 0.38 -0.75 4.39 3.93 3da8A1 THR 85 HB 0.06 0.08 0.13 -0.04 4.32 4.54 3da8A1 THR 85 HG23 -0.30 -0.02 -0.14 -0.04 1.22 0.72 3da8A1 ALA 86 H 0.07 0.62 -0.10 -0.55 8.40 8.44 3da8A1 ALA 86 HA 0.26 0.06 0.32 -0.75 4.34 4.23 3da8A1 ALA 86 HB3 0.03 -0.00 0.06 -0.04 1.41 1.46 3da8A1 ALA 87 H -0.12 0.32 -0.58 -0.55 8.40 7.48 3da8A1 ALA 87 HA -0.12 0.00 0.36 -0.75 4.34 3.83 3da8A1 ALA 87 HB3 -0.26 0.03 0.07 -0.04 1.41 1.21 3da8A1 HIS 88 H -0.03 0.41 -0.50 -0.55 8.41 7.75 3da8A1 HIS 88 HA -0.04 0.12 0.65 -0.75 4.63 4.61 3da8A1 HIS 88 HB2 -0.06 0.14 0.00 -0.04 3.26 3.30 3da8A1 HIS 88 HB3 -0.01 -0.06 -0.02 -0.04 3.20 3.07 3da8A1 HIS 88 HD2 -0.43 0.15 -0.05 -0.04 6.97 6.59 3da8A1 HIS 88 HE1 0.02 -0.02 -0.04 -0.04 7.75 7.67 3da8A1 GLU 89 H 0.02 0.48 -0.34 -0.55 8.60 8.21 3da8A1 GLU 89 HA 0.04 0.05 0.31 -0.75 4.29 3.94 3da8A1 GLU 89 HB2 0.02 0.07 -0.14 -0.04 2.09 2.00 3da8A1 GLU 89 HB3 0.02 -0.03 0.15 -0.04 1.99 2.09 3da8A1 GLU 89 HG2 -0.01 0.03 0.02 -0.04 2.34 2.35 3da8A1 GLU 89 HG3 -0.02 0.03 -0.15 -0.04 2.34 2.16 3da8A1 PRO 90 HA 0.03 0.10 0.52 -0.51 4.44 4.57 3da8A1 PRO 90 HB2 -0.05 0.03 -0.14 -0.04 2.28 2.07 3da8A1 PRO 90 HB3 -0.02 -0.07 -0.08 -0.04 2.02 1.81 3da8A1 PRO 90 HG2 -0.02 -0.01 -0.14 -0.04 2.03 1.82 3da8A1 PRO 90 HG3 -0.19 -0.05 -0.15 -0.04 2.03 1.60 3da8A1 PRO 90 HD2 0.16 0.04 0.06 -0.04 3.68 3.90 3da8A1 PRO 90 HD3 0.07 0.15 -0.14 -0.04 3.65 3.69 3da8A1 ASP 91 H 0.02 0.47 0.45 -0.55 8.40 8.79 3da8A1 ASP 91 HA 0.04 0.16 0.83 -0.75 4.63 4.91 3da8A1 ASP 91 HB2 0.00 -0.08 0.18 -0.04 2.71 2.78 3da8A1 ASP 91 HB3 0.00 0.03 0.10 -0.04 2.70 2.79 3da8A1 LEU 92 H -0.00 0.41 0.29 -0.55 8.37 8.53 3da8A1 LEU 92 HA 0.00 0.23 0.82 -0.75 4.35 4.65 3da8A1 LEU 92 HB2 -0.00 -0.08 -0.05 -0.04 1.64 1.47 3da8A1 LEU 92 HB3 -0.00 -0.04 -0.01 -0.04 1.64 1.54 3da8A1 LEU 92 HG -0.00 0.01 -0.53 -0.04 1.64 1.07 3da8A1 LEU 92 HD13 -0.01 -0.03 -0.13 -0.04 0.93 0.72 3da8A1 LEU 92 HD23 -0.00 0.02 0.02 -0.04 0.89 0.89 3da8A1 VAL 93 H -0.02 0.78 0.39 -0.55 8.24 8.84 3da8A1 VAL 93 HA -0.06 0.33 1.03 -0.75 4.13 4.67 3da8A1 VAL 93 HB -0.01 -0.08 0.06 -0.04 2.12 2.05 3da8A1 VAL 93 HG13 -0.00 -0.04 -0.19 -0.04 0.97 0.70 3da8A1 VAL 93 HG23 -0.39 0.02 -0.22 -0.04 0.95 0.32 3da8A1 VAL 94 H -0.04 0.66 0.39 -0.55 8.24 8.70 3da8A1 VAL 94 HA -0.02 0.19 1.09 -0.75 4.13 4.64 3da8A1 VAL 94 HB -0.03 0.01 0.18 -0.04 2.12 2.24 3da8A1 VAL 94 HG13 -0.01 -0.04 -0.07 -0.04 0.97 0.81 3da8A1 VAL 94 HG23 -0.00 0.03 -0.11 -0.04 0.95 0.83 3da8A1 SER 95 H -0.01 0.73 0.36 -0.55 8.46 8.99 3da8A1 SER 95 HA -0.04 0.24 1.05 -0.75 4.49 4.98 3da8A1 SER 95 HB2 0.05 -0.03 0.17 -0.04 3.95 4.10 3da8A1 SER 95 HB3 -0.09 0.03 -0.11 -0.04 3.93 3.72 3da8A1 ALA 96 H 0.00 0.16 0.14 -0.55 8.40 8.15 3da8A1 ALA 96 HA 0.04 0.10 0.50 -0.75 4.34 4.21 3da8A1 ALA 96 HB3 0.01 0.01 0.11 -0.04 1.41 1.51 3da8A1 GLY 97 H 0.04 0.15 -0.19 -0.55 8.43 7.88 3da8A1 GLY 97 HA2 0.04 0.15 0.66 -0.51 4.01 4.35 3da8A1 GLY 97 HA3 0.04 -0.17 0.36 -0.51 4.01 3.73 3da8A1 PHE 98 H 0.18 0.61 -0.32 -0.55 8.34 8.25 3da8A1 PHE 98 HA -0.01 -0.10 0.46 -0.75 4.62 4.21 3da8A1 PHE 98 HB2 -0.03 0.12 -0.14 -0.04 3.15 3.07 3da8A1 PHE 98 HB3 -0.01 0.17 0.10 -0.04 3.06 3.27 3da8A1 PHE 98 HD2 -0.00 0.02 -0.22 -0.04 7.28 7.03 3da8A1 PHE 98 HE2 0.17 -0.03 -0.17 -0.04 7.38 7.32 3da8A1 PHE 98 HZ 0.40 0.07 -0.15 -0.04 7.32 7.60 3da8A1 MET 99 H -0.34 0.09 0.04 -0.55 8.47 7.71 3da8A1 MET 99 HA -0.12 0.00 0.47 -0.75 4.52 4.12 3da8A1 MET 99 HB2 -0.21 -0.02 0.10 -0.04 2.15 1.98 3da8A1 MET 99 HB3 -0.15 0.03 0.20 -0.04 2.03 2.07 3da8A1 MET 99 HG2 -0.06 0.00 -0.03 -0.04 2.63 2.50 3da8A1 MET 99 HG3 -0.05 -0.04 -0.06 -0.04 2.56 2.36 3da8A1 MET 99 HE3 -0.02 -0.04 -0.10 -0.04 2.10 1.90 3da8A1 ARG 100 H -0.53 0.28 -0.48 -0.55 8.46 7.18 3da8A1 ARG 100 HA -0.27 0.16 0.75 -0.75 4.34 4.22 3da8A1 ARG 100 HB2 -0.41 -0.03 -0.14 -0.04 1.90 1.28 3da8A1 ARG 100 HB3 -0.30 0.10 -0.10 -0.04 1.80 1.46 3da8A1 ARG 100 HG2 -0.73 -0.17 -0.36 -0.04 1.67 0.37 3da8A1 ARG 100 HG3 -0.42 0.04 -0.08 -0.04 1.67 1.16 3da8A1 ARG 100 HD2 -0.69 0.00 0.03 -0.04 3.22 2.52 3da8A1 ARG 100 HD3 -0.39 0.18 0.12 -0.04 3.22 3.10 3da8A1 ILE 101 H -0.08 0.13 0.05 -0.55 8.25 7.80 3da8A1 ILE 101 HA 0.06 0.10 0.60 -0.75 4.18 4.19 3da8A1 ILE 101 HB 0.01 -0.07 0.09 -0.04 1.89 1.89 3da8A1 ILE 101 HG12 0.03 0.07 -0.03 -0.04 1.49 1.52 3da8A1 ILE 101 HG13 -0.01 -0.08 -0.05 -0.04 1.21 1.02 3da8A1 ILE 101 HG23 0.07 0.03 -0.22 -0.04 0.93 0.76 3da8A1 ILE 101 HD13 -0.01 0.00 -0.02 -0.04 0.88 0.82 3da8A1 LEU 102 H 0.11 0.17 0.12 -0.55 8.37 8.23 3da8A1 LEU 102 HA 0.19 -0.00 0.48 -0.75 4.35 4.26 3da8A1 LEU 102 HB2 0.05 0.04 0.04 -0.04 1.64 1.73 3da8A1 LEU 102 HB3 -0.16 -0.01 -0.06 -0.04 1.64 1.36 3da8A1 LEU 102 HG 0.09 0.06 -0.03 -0.04 1.64 1.71 3da8A1 LEU 102 HD13 -0.28 0.00 -0.08 -0.04 0.93 0.53 3da8A1 LEU 102 HD23 -0.65 -0.01 -0.11 -0.04 0.89 0.09 3da8A1 GLY 103 H 0.22 0.03 0.13 -0.55 8.43 8.26 3da8A1 GLY 103 HA2 0.15 0.22 0.34 -0.51 4.01 4.21 3da8A1 GLY 103 HA3 0.20 -0.02 0.32 -0.51 4.01 3.99 3da8A1 PRO 104 HA 0.09 0.13 0.32 -0.51 4.44 4.48 3da8A1 PRO 104 HB2 0.04 0.09 -0.02 -0.04 2.28 2.35 3da8A1 PRO 104 HB3 0.05 0.09 0.08 -0.04 2.02 2.19 3da8A1 PRO 104 HG2 0.07 -0.01 0.08 -0.04 2.03 2.13 3da8A1 PRO 104 HG3 0.06 0.09 0.07 -0.04 2.03 2.20 3da8A1 PRO 104 HD2 0.11 0.04 0.20 -0.04 3.68 3.99 3da8A1 PRO 104 HD3 0.09 0.21 0.15 -0.04 3.65 4.06 3da8A1 GLN 105 H 0.10 0.06 -0.18 -0.55 8.47 7.90 3da8A1 GLN 105 HA 0.02 0.16 0.42 -0.75 4.36 4.21 3da8A1 GLN 105 HB2 0.06 -0.05 -0.14 -0.04 2.15 1.98 3da8A1 GLN 105 HB3 0.01 0.11 -0.06 -0.04 2.02 2.04 3da8A1 GLN 105 HG2 0.05 -0.10 0.02 -0.04 2.40 2.33 3da8A1 GLN 105 HG3 0.04 0.00 -0.04 -0.04 2.39 2.35 3da8A1 GLN 105 HE21 0.01 0.05 -0.03 -0.04 6.97 6.97 3da8A1 GLN 105 HE22 0.03 -0.06 -0.02 -0.04 7.69 7.60 3da8A1 PHE 106 H 0.24 -0.01 -0.28 -0.55 8.34 7.74 3da8A1 PHE 106 HA 0.12 0.12 0.33 -0.75 4.62 4.44 3da8A1 PHE 106 HB2 0.03 -0.07 0.04 -0.04 3.15 3.11 3da8A1 PHE 106 HB3 0.11 0.09 -0.03 -0.04 3.06 3.20 3da8A1 PHE 106 HD2 0.10 -0.00 -0.32 -0.04 7.28 7.01 3da8A1 PHE 106 HE2 -0.04 0.04 -0.15 -0.04 7.38 7.18 3da8A1 PHE 106 HZ -0.34 0.03 -0.13 -0.04 7.32 6.84 3da8A1 LEU 107 H 0.27 0.47 -0.23 -0.55 8.37 8.33 3da8A1 LEU 107 HA 0.30 -0.01 0.29 -0.75 4.35 4.18 3da8A1 LEU 107 HB2 0.14 0.01 -0.04 -0.04 1.64 1.71 3da8A1 LEU 107 HB3 0.14 0.00 -0.06 -0.04 1.64 1.69 3da8A1 LEU 107 HG 0.31 -0.01 -0.24 -0.04 1.64 1.66 3da8A1 LEU 107 HD13 0.13 -0.00 -0.34 -0.04 0.93 0.68 3da8A1 LEU 107 HD23 0.35 -0.00 -0.22 -0.04 0.89 0.99 3da8A1 SER 108 H 0.05 0.43 -0.33 -0.55 8.46 8.06 3da8A1 SER 108 HA 0.00 0.02 0.41 -0.75 4.49 4.16 3da8A1 SER 108 HB2 -0.00 -0.01 0.13 -0.04 3.95 4.02 3da8A1 SER 108 HB3 -0.04 0.10 0.14 -0.04 3.93 4.09 3da8A1 ARG 109 H -0.19 0.26 -0.34 -0.55 8.46 7.64 3da8A1 ARG 109 HA -0.31 0.13 0.66 -0.75 4.34 4.07 3da8A1 ARG 109 HB2 -0.46 -0.06 0.05 -0.04 1.90 1.39 3da8A1 ARG 109 HB3 -1.18 0.03 0.05 -0.04 1.80 0.65 3da8A1 PHE 110 H -0.09 0.27 -0.01 -0.55 8.34 7.95 3da8A1 PHE 110 HA -0.09 0.30 0.63 -0.75 4.62 4.71 3da8A1 PHE 110 HB2 -0.42 0.01 -0.09 -0.04 3.15 2.61 3da8A1 PHE 110 HB3 -0.07 -0.14 -0.05 -0.04 3.06 2.75 3da8A1 PHE 110 HD2 -0.98 0.00 -0.10 -0.04 7.28 6.16 3da8A1 PHE 110 HE2 -0.29 0.09 -0.07 -0.04 7.38 7.07 3da8A1 PHE 110 HZ -0.16 -0.01 -0.16 -0.04 7.32 6.95 3da8A1 TYR 111 H 0.20 0.55 0.01 -0.55 8.29 8.49 3da8A1 TYR 111 HA 0.12 -0.05 0.59 -0.75 4.56 4.47 3da8A1 TYR 111 HB2 0.08 -0.06 0.13 -0.04 3.06 3.17 3da8A1 TYR 111 HB3 0.04 0.12 0.08 -0.04 2.98 3.17 3da8A1 TYR 111 HD2 0.06 0.12 0.02 -0.04 7.15 7.31 3da8A1 TYR 111 HE2 0.05 0.00 -0.09 -0.04 6.85 6.77 3da8A1 GLY 112 H -0.55 0.11 0.22 -0.55 8.43 7.67 3da8A1 GLY 112 HA2 -0.45 -0.00 0.34 -0.51 4.01 3.38 3da8A1 GLY 112 HA3 -0.28 0.27 0.71 -0.51 4.01 4.20 3da8A1 ARG 113 H -0.00 0.47 -0.18 -0.55 8.46 8.19 3da8A1 ARG 113 HA -0.01 0.00 0.84 -0.75 4.34 4.42 3da8A1 ARG 113 HB2 0.13 0.00 -0.04 -0.04 1.90 1.95 3da8A1 ARG 113 HB3 0.06 0.00 0.10 -0.04 1.80 1.92 3da8A1 ARG 113 HG2 0.01 0.00 0.03 -0.04 1.67 1.67 3da8A1 ARG 113 HG3 0.00 0.00 -0.39 -0.04 1.67 1.24 3da8A1 ARG 113 HD2 0.03 -0.02 -0.05 -0.04 3.22 3.15 3da8A1 ARG 113 HD3 0.11 0.00 -0.06 -0.04 3.22 3.23 3da8A1 THR 114 H 0.03 0.10 0.14 -0.55 8.28 7.99 3da8A1 THR 114 HA 0.05 0.35 1.02 -0.75 4.39 5.06 3da8A1 THR 114 HB 0.19 -0.05 0.11 -0.04 4.32 4.52 3da8A1 THR 114 HG23 0.13 -0.03 -0.15 -0.04 1.22 1.14 3da8A1 LEU 115 H 0.00 0.63 0.45 -0.55 8.37 8.90 3da8A1 LEU 115 HA -0.05 0.26 0.88 -0.75 4.35 4.69 3da8A1 LEU 115 HB2 -0.02 -0.01 0.17 -0.04 1.64 1.74 3da8A1 LEU 115 HB3 -0.03 -0.00 -0.04 -0.04 1.64 1.52 3da8A1 LEU 115 HG -0.02 0.04 -0.22 -0.04 1.64 1.41 3da8A1 LEU 115 HD13 -0.01 -0.01 -0.40 -0.04 0.93 0.47 3da8A1 LEU 115 HD23 0.00 0.01 -0.16 -0.04 0.89 0.69 3da8A1 ASN 116 H -0.26 0.80 0.38 -0.55 8.53 8.91 3da8A1 ASN 116 HA -0.07 -0.05 0.79 -0.75 4.76 4.68 3da8A1 ASN 116 HB2 -0.14 -0.03 -0.10 -0.04 2.88 2.57 3da8A1 ASN 116 HB3 -0.68 0.04 -0.06 -0.04 2.79 2.04 3da8A1 ASN 116 HD21 0.10 0.03 0.04 -0.04 7.03 7.16 3da8A1 ASN 116 HD22 0.10 -0.04 -0.02 -0.04 7.74 7.74 3da8A1 THR 117 H 0.00 0.17 0.28 -0.55 8.28 8.19 3da8A1 THR 117 HA 0.06 0.42 1.09 -0.75 4.39 5.21 3da8A1 THR 117 HB 0.06 0.08 0.12 -0.04 4.32 4.54 3da8A1 THR 117 HG23 0.01 -0.01 -0.15 -0.04 1.22 1.03 3da8A1 HIS 118 H 0.18 0.57 0.40 -0.55 8.41 9.02 3da8A1 HIS 118 HA 0.09 0.14 0.80 -0.75 4.63 4.91 3da8A1 HIS 118 HB2 0.19 -0.01 -0.22 -0.04 3.26 3.19 3da8A1 HIS 118 HB3 0.12 0.03 0.07 -0.04 3.20 3.38 3da8A1 HIS 118 HD2 0.07 -0.01 -0.24 -0.04 6.97 6.75 3da8A1 HIS 118 HE1 0.04 0.21 0.07 -0.04 7.75 8.03 3da8A1 PRO 119 HA -0.01 0.16 0.61 -0.51 4.44 4.69 3da8A1 PRO 119 HB2 -0.01 -0.00 0.22 -0.04 2.28 2.44 3da8A1 PRO 119 HB3 0.05 -0.02 0.07 -0.04 2.02 2.09 3da8A1 PRO 119 HG2 -0.31 -0.02 0.03 -0.04 2.03 1.69 3da8A1 PRO 119 HG3 -0.14 -0.01 0.08 -0.04 2.03 1.92 3da8A1 PRO 119 HD2 -0.92 0.15 0.17 -0.04 3.68 3.04 3da8A1 PRO 119 HD3 -0.14 0.10 0.15 -0.04 3.65 3.72 3da8A1 ALA 120 H 0.10 0.33 -0.39 -0.55 8.40 7.88 3da8A1 ALA 120 HA 0.11 0.01 0.35 -0.75 4.34 4.05 3da8A1 ALA 120 HB3 0.29 0.01 -0.15 -0.04 1.41 1.53 3da8A1 LEU 121 H 0.15 0.12 -0.12 -0.55 8.37 7.97 3da8A1 LEU 121 HA 0.09 0.13 0.51 -0.75 4.35 4.33 3da8A1 LEU 121 HB2 0.07 -0.04 0.04 -0.04 1.64 1.67 3da8A1 LEU 121 HB3 0.05 0.10 -0.08 -0.04 1.64 1.67 3da8A1 LEU 121 HG 0.08 -0.17 -0.55 -0.04 1.64 0.96 3da8A1 LEU 121 HD13 0.05 0.03 -0.19 -0.04 0.93 0.78 3da8A1 LEU 121 HD23 0.05 0.04 -0.28 -0.04 0.89 0.67 3da8A1 LEU 122 H 0.09 0.20 -0.14 -0.55 8.37 7.97 3da8A1 LEU 122 HA -0.03 0.11 0.25 -0.75 4.35 3.93 3da8A1 LEU 122 HB2 -0.04 -0.03 -0.03 -0.04 1.64 1.51 3da8A1 LEU 122 HB3 -0.11 0.10 -0.07 -0.04 1.64 1.51 3da8A1 LEU 122 HG 0.03 -0.01 -0.12 -0.04 1.64 1.50 3da8A1 LEU 122 HD13 -0.29 0.01 -0.14 -0.04 0.93 0.48 3da8A1 LEU 122 HD23 -0.37 0.07 -0.18 -0.04 0.89 0.37 3da8A1 PRO 123 HA -0.10 0.07 0.24 -0.51 4.44 4.14 3da8A1 PRO 123 HB2 -0.09 -0.02 0.07 -0.04 2.28 2.21 3da8A1 PRO 123 HB3 -0.07 0.05 0.07 -0.04 2.02 2.03 3da8A1 PRO 123 HG2 -0.08 -0.00 -0.03 -0.04 2.03 1.88 3da8A1 PRO 123 HG3 -0.06 0.02 0.05 -0.04 2.03 2.00 3da8A1 PRO 123 HD2 -0.04 0.10 0.17 -0.04 3.68 3.86 3da8A1 PRO 123 HD3 -0.04 0.11 0.23 -0.04 3.65 3.91 3da8A1 ALA 124 H -0.08 0.47 0.11 -0.55 8.40 8.34 3da8A1 ALA 124 HA -0.37 0.03 0.57 -0.75 4.34 3.81 3da8A1 ALA 124 HB3 -0.36 0.01 0.04 -0.04 1.41 1.05 3da8A1 PHE 125 H -0.67 0.10 0.11 -0.55 8.34 7.33 3da8A1 PHE 125 HA 0.01 0.02 0.29 -0.75 4.62 4.19 3da8A1 PHE 125 HB2 0.06 0.02 -0.14 -0.04 3.15 3.05 3da8A1 PHE 125 HB3 0.05 -0.03 0.13 -0.04 3.06 3.16 3da8A1 PHE 125 HD2 -0.01 -0.01 -0.10 -0.04 7.28 7.13 3da8A1 PHE 125 HE2 -0.08 0.05 -0.04 -0.04 7.38 7.27 3da8A1 PHE 125 HZ -0.22 0.03 0.01 -0.04 7.32 7.10 3da8A1 PRO 126 HA -0.14 0.09 0.45 -0.51 4.44 4.32 3da8A1 PRO 126 HB2 -0.06 -0.05 -0.03 -0.04 2.28 2.10 3da8A1 PRO 126 HB3 -0.13 0.13 -0.00 -0.04 2.02 1.98 3da8A1 PRO 126 HG2 -0.00 -0.05 -0.06 -0.04 2.03 1.87 3da8A1 PRO 126 HG3 -0.06 0.10 -0.01 -0.04 2.03 2.02 3da8A1 PRO 126 HD2 -0.02 -0.03 0.10 -0.04 3.68 3.70 3da8A1 PRO 126 HD3 -0.09 0.34 -0.19 -0.04 3.65 3.67 3da8A1 GLY 127 H 0.03 0.10 0.09 -0.55 8.43 8.11 3da8A1 GLY 127 HA2 0.08 0.03 0.31 -0.51 4.01 3.92 3da8A1 GLY 127 HA3 0.11 0.14 0.51 -0.51 4.01 4.25 3da8A1 THR 128 H 0.06 0.18 0.14 -0.55 8.28 8.12 3da8A1 THR 128 HA -0.03 0.14 0.30 -0.75 4.39 4.04 3da8A1 THR 128 HB -0.24 0.01 0.14 -0.04 4.32 4.20 3da8A1 THR 128 HG23 -0.03 0.01 0.04 -0.04 1.22 1.20 3da8A1 HIS 129 H 0.13 0.17 -0.38 -0.55 8.41 7.79 3da8A1 HIS 129 HA -0.05 0.18 0.90 -0.75 4.63 4.91 3da8A1 HIS 129 HB2 0.02 0.09 0.04 -0.04 3.26 3.37 3da8A1 HIS 129 HB3 -0.01 -0.07 0.16 -0.04 3.20 3.24 3da8A1 HIS 129 HD2 -0.02 -0.02 0.00 -0.04 6.97 6.88 3da8A1 HIS 129 HE1 -0.00 0.03 -0.03 -0.04 7.75 7.70 3da8A1 GLY 130 H -0.00 0.31 -0.32 -0.55 8.43 7.87 3da8A1 GLY 130 HA2 0.15 0.09 0.15 -0.51 4.01 3.89 3da8A1 GLY 130 HA3 0.04 0.23 0.20 -0.51 4.01 3.97 3da8A1 VAL 131 H -0.14 0.06 -0.19 -0.55 8.24 7.43 3da8A1 VAL 131 HA -0.12 0.21 0.58 -0.75 4.13 4.05 3da8A1 VAL 131 HB -0.19 -0.08 0.11 -0.04 2.12 1.91 3da8A1 VAL 131 HG13 -0.03 0.00 -0.08 -0.04 0.97 0.83 3da8A1 VAL 131 HG23 -0.16 0.04 0.07 -0.04 0.95 0.85 3da8A1 ALA 132 H -0.06 0.08 -0.08 -0.55 8.40 7.79 3da8A1 ALA 132 HA -0.05 0.01 0.45 -0.75 4.34 4.00 3da8A1 ALA 132 HB3 0.02 0.02 0.10 -0.04 1.41 1.51 3da8A1 ASP 133 H -0.04 0.60 -0.22 -0.55 8.40 8.19 3da8A1 ASP 133 HA -0.02 0.04 0.42 -0.75 4.63 4.32 3da8A1 ASP 133 HB2 0.05 0.09 0.01 -0.04 2.71 2.82 3da8A1 ASP 133 HB3 0.19 -0.01 -0.03 -0.04 2.70 2.81 3da8A1 ALA 134 H -0.49 0.44 -0.19 -0.55 8.40 7.62 3da8A1 ALA 134 HA -1.62 0.02 0.45 -0.75 4.34 2.44 3da8A1 ALA 134 HB3 -0.52 0.03 0.12 -0.04 1.41 1.00 3da8A1 LEU 135 H -0.18 0.48 -0.17 -0.55 8.37 7.96 3da8A1 LEU 135 HA -0.06 0.07 0.37 -0.75 4.35 3.98 3da8A1 LEU 135 HB2 -0.06 -0.00 0.04 -0.04 1.64 1.57 3da8A1 LEU 135 HB3 -0.05 0.07 0.12 -0.04 1.64 1.73 3da8A1 LEU 135 HG -0.02 0.04 -0.14 -0.04 1.64 1.48 3da8A1 LEU 135 HD13 -0.02 0.04 -0.08 -0.04 0.93 0.83 3da8A1 LEU 135 HD23 -0.02 -0.00 -0.21 -0.04 0.89 0.62 3da8A1 ALA 136 H -0.06 0.50 -0.13 -0.55 8.40 8.16 3da8A1 ALA 136 HA -0.01 0.03 0.38 -0.75 4.34 3.99 3da8A1 ALA 136 HB3 0.01 -0.01 0.09 -0.04 1.41 1.46 3da8A1 TYR 137 H 0.07 0.38 -0.30 -0.55 8.29 7.89 3da8A1 TYR 137 HA 0.05 0.03 0.51 -0.75 4.56 4.40 3da8A1 TYR 137 HB2 0.20 0.08 0.13 -0.04 3.06 3.43 3da8A1 TYR 137 HB3 0.16 -0.03 0.07 -0.04 2.98 3.14 3da8A1 TYR 137 HD2 0.16 -0.02 -0.07 -0.04 7.15 7.19 3da8A1 TYR 137 HE2 0.06 -0.02 -0.00 -0.04 6.85 6.85 3da8A1 GLY 138 H 0.04 0.33 -0.34 -0.55 8.43 7.91 3da8A1 GLY 138 HA2 0.01 0.06 0.27 -0.51 4.01 3.85 3da8A1 GLY 138 HA3 -0.01 0.04 0.47 -0.51 4.01 3.99 3da8A1 VAL 139 H 0.15 0.20 -0.04 -0.55 8.24 7.99 3da8A1 VAL 139 HA 0.15 0.08 0.56 -0.75 4.13 4.17 3da8A1 VAL 139 HB 0.15 -0.06 0.11 -0.04 2.12 2.29 3da8A1 VAL 139 HG13 0.40 0.00 0.01 -0.04 0.97 1.35 3da8A1 VAL 139 HG23 0.06 0.03 -0.19 -0.04 0.95 0.81 3da8A1 LYS 140 H 0.08 0.08 0.20 -0.55 8.42 8.22 3da8A1 LYS 140 HA 0.03 0.26 0.92 -0.75 4.32 4.77 3da8A1 LYS 140 HB2 0.04 -0.02 0.07 -0.04 1.87 1.92 3da8A1 LYS 140 HB3 0.03 0.00 0.15 -0.04 1.79 1.93 3da8A1 LYS 140 HG2 0.04 0.02 -0.02 -0.04 1.46 1.47 3da8A1 LYS 140 HG3 0.03 -0.03 0.02 -0.04 1.46 1.44 3da8A1 LYS 140 HD2 0.02 -0.04 0.00 -0.04 1.69 1.63 3da8A1 LYS 140 HD3 0.03 0.16 -0.29 -0.04 1.68 1.53 3da8A1 LYS 140 HE2 0.02 0.12 -0.03 -0.04 2.99 3.07 3da8A1 LYS 140 HE3 0.02 -0.08 -0.01 -0.04 2.99 2.88 3da8A1 VAL 141 H 0.07 0.12 0.10 -0.55 8.24 7.97 3da8A1 VAL 141 HA 0.04 0.18 0.86 -0.75 4.13 4.46 3da8A1 VAL 141 HB 0.05 -0.05 0.12 -0.04 2.12 2.20 3da8A1 VAL 141 HG13 0.04 0.01 -0.09 -0.04 0.97 0.89 3da8A1 VAL 141 HG23 0.03 -0.01 -0.15 -0.04 0.95 0.78 3da8A1 THR 142 H 0.04 0.68 0.14 -0.55 8.28 8.60 3da8A1 THR 142 HA 0.10 0.12 0.56 -0.75 4.39 4.42 3da8A1 THR 142 HB 0.03 0.01 -0.06 -0.04 4.32 4.26 3da8A1 THR 142 HG23 0.01 0.01 -0.11 -0.04 1.22 1.09 3da8A1 GLY 143 H 0.06 0.29 0.10 -0.55 8.43 8.33 3da8A1 GLY 143 HA2 0.04 0.05 0.28 -0.51 4.01 3.87 3da8A1 GLY 143 HA3 0.05 0.17 0.50 -0.51 4.01 4.22 3da8A1 ALA 144 H 0.05 0.58 0.26 -0.55 8.40 8.74 3da8A1 ALA 144 HA 0.07 0.24 0.98 -0.75 4.34 4.87 3da8A1 ALA 144 HB3 0.04 -0.01 -0.04 -0.04 1.41 1.36 3da8A1 THR 145 H 0.13 0.53 0.45 -0.55 8.28 8.84 3da8A1 THR 145 HA 0.09 0.29 1.14 -0.75 4.39 5.16 3da8A1 THR 145 HB 0.22 -0.11 0.15 -0.04 4.32 4.53 3da8A1 THR 145 HG23 0.13 0.00 -0.17 -0.04 1.22 1.15 3da8A1 VAL 146 H 0.08 0.75 0.38 -0.55 8.24 8.90 3da8A1 VAL 146 HA 0.04 0.23 1.03 -0.75 4.13 4.68 3da8A1 VAL 146 HB 0.04 -0.03 0.14 -0.04 2.12 2.23 3da8A1 VAL 146 HG13 0.00 0.01 -0.09 -0.04 0.97 0.85 3da8A1 VAL 146 HG23 0.04 -0.00 -0.21 -0.04 0.95 0.73 3da8A1 HIS 147 H -0.18 0.58 0.27 -0.55 8.41 8.52 3da8A1 HIS 147 HA 0.03 0.12 0.91 -0.75 4.63 4.94 3da8A1 HIS 147 HB2 0.04 0.29 -0.32 -0.04 3.26 3.23 3da8A1 HIS 147 HB3 0.04 -0.04 -0.39 -0.04 3.20 2.77 3da8A1 HIS 147 HD2 0.06 0.02 -0.37 -0.04 6.97 6.64 3da8A1 HIS 147 HE1 0.04 -0.13 -0.12 -0.04 7.75 7.51 3da8A1 LEU 148 H 0.14 0.73 0.10 -0.55 8.37 8.80 3da8A1 LEU 148 HA 0.01 0.19 0.72 -0.75 4.35 4.52 3da8A1 LEU 148 HB2 0.11 -0.03 0.07 -0.04 1.64 1.75 3da8A1 LEU 148 HB3 -0.00 0.01 -0.00 -0.04 1.64 1.60 3da8A1 LEU 148 HG 0.00 0.05 -0.05 -0.04 1.64 1.60 3da8A1 LEU 148 HD13 -0.17 -0.00 -0.04 -0.04 0.93 0.67 3da8A1 LEU 148 HD23 -0.08 -0.03 -0.16 -0.04 0.89 0.58 3da8A1 VAL 149 H 0.07 0.60 0.26 -0.55 8.24 8.62 3da8A1 VAL 149 HA 0.19 -0.03 0.61 -0.75 4.13 4.14 3da8A1 VAL 149 HB 0.16 -0.01 0.02 -0.04 2.12 2.26 3da8A1 VAL 149 HG13 0.15 0.00 -0.11 -0.04 0.97 0.96 3da8A1 VAL 149 HG23 0.04 -0.01 -0.22 -0.04 0.95 0.71 3da8A1 ASP 150 H 0.18 0.10 0.12 -0.55 8.40 8.26 3da8A1 ASP 150 HA 0.18 0.20 0.51 -0.75 4.63 4.76 3da8A1 ASP 150 HB2 -0.04 -0.05 0.16 -0.04 2.71 2.74 3da8A1 ASP 150 HB3 0.25 0.14 -0.11 -0.04 2.70 2.95 3da8A1 ALA 151 H -0.00 0.16 0.09 -0.55 8.40 8.10 3da8A1 ALA 151 HA 0.06 0.18 0.55 -0.75 4.34 4.38 3da8A1 ALA 151 HB3 0.01 0.00 0.06 -0.04 1.41 1.44 3da8A1 GLY 152 H 0.04 -0.05 -0.29 -0.55 8.43 7.58 3da8A1 GLY 152 HA2 0.02 0.19 0.72 -0.51 4.01 4.43 3da8A1 GLY 152 HA3 0.01 0.04 0.23 -0.51 4.01 3.77 3da8A1 THR 153 H 0.00 0.23 0.11 -0.55 8.28 8.07 3da8A1 THR 153 HA 0.05 0.20 0.92 -0.75 4.39 4.80 3da8A1 THR 153 HB 0.02 -0.02 0.03 -0.04 4.32 4.31 3da8A1 THR 153 HG23 0.03 0.02 -0.09 -0.04 1.22 1.13 3da8A1 ASP 154 H 0.04 0.17 0.05 -0.55 8.40 8.11 3da8A1 ASP 154 HA -0.33 0.05 0.22 -0.75 4.63 3.81 3da8A1 ASP 154 HB2 -0.16 0.16 -0.14 -0.04 2.71 2.53 3da8A1 ASP 154 HB3 -0.35 0.07 0.13 -0.04 2.70 2.51 3da8A1 THR 155 H -0.09 -0.09 -0.39 -0.55 8.28 7.16 3da8A1 THR 155 HA -0.12 0.28 0.84 -0.75 4.39 4.65 3da8A1 THR 155 HB -0.02 0.03 -0.06 -0.04 4.32 4.23 3da8A1 THR 155 HG23 -0.05 0.10 -0.16 -0.04 1.22 1.07 3da8A1 GLY 156 H -0.01 -0.11 -0.07 -0.55 8.43 7.70 3da8A1 GLY 156 HA2 0.11 0.03 0.21 -0.51 4.01 3.85 3da8A1 GLY 156 HA3 0.21 0.33 0.25 -0.51 4.01 4.29 3da8A1 PRO 157 HA 0.06 0.14 0.46 -0.51 4.44 4.59 3da8A1 PRO 157 HB2 0.06 -0.06 -0.03 -0.04 2.28 2.20 3da8A1 PRO 157 HB3 0.06 0.13 -0.12 -0.04 2.02 2.04 3da8A1 PRO 157 HG2 0.15 0.04 -0.03 -0.04 2.03 2.15 3da8A1 PRO 157 HG3 0.11 0.07 0.04 -0.04 2.03 2.20 3da8A1 PRO 157 HD2 0.23 0.04 0.10 -0.04 3.68 4.01 3da8A1 PRO 157 HD3 0.17 0.08 0.13 -0.04 3.65 3.99 3da8A1 ILE 158 H 0.04 0.18 0.24 -0.55 8.25 8.17 3da8A1 ILE 158 HA 0.12 0.04 0.65 -0.75 4.18 4.23 3da8A1 ILE 158 HB 0.03 -0.01 0.16 -0.04 1.89 2.04 3da8A1 ILE 158 HG12 0.04 -0.05 -0.09 -0.04 1.49 1.35 3da8A1 ILE 158 HG13 0.01 0.08 -0.02 -0.04 1.21 1.24 3da8A1 ILE 158 HG23 0.05 0.01 -0.17 -0.04 0.93 0.78 3da8A1 ILE 158 HD13 -0.00 -0.01 -0.10 -0.04 0.88 0.73 3da8A1 LEU 159 H 0.08 0.56 0.47 -0.55 8.37 8.93 3da8A1 LEU 159 HA 0.03 0.18 0.80 -0.75 4.35 4.61 3da8A1 LEU 159 HB2 0.04 -0.03 -0.07 -0.04 1.64 1.53 3da8A1 LEU 159 HB3 0.03 0.00 -0.07 -0.04 1.64 1.55 3da8A1 LEU 159 HG 0.04 -0.01 -0.16 -0.04 1.64 1.47 3da8A1 LEU 159 HD13 0.00 -0.01 -0.24 -0.04 0.93 0.63 3da8A1 LEU 159 HD23 0.01 0.03 -0.17 -0.04 0.89 0.71 3da8A1 ALA 160 H 0.06 0.40 0.32 -0.55 8.40 8.63 3da8A1 ALA 160 HA 0.03 0.16 0.64 -0.75 4.34 4.41 3da8A1 ALA 160 HB3 0.04 0.01 -0.06 -0.04 1.41 1.36 3da8A1 GLN 161 H 0.03 0.33 0.23 -0.55 8.47 8.52 3da8A1 GLN 161 HA 0.05 0.26 0.90 -0.75 4.36 4.81 3da8A1 GLN 161 HB2 0.04 -0.02 0.00 -0.04 2.15 2.13 3da8A1 GLN 161 HB3 0.04 -0.01 0.01 -0.04 2.02 2.02 3da8A1 GLN 161 HG2 0.07 0.01 0.19 -0.04 2.40 2.62 3da8A1 GLN 161 HG3 0.05 -0.06 -0.41 -0.04 2.39 1.93 3da8A1 GLN 161 HE21 0.03 0.48 -0.08 -0.04 6.97 7.36 3da8A1 GLN 161 HE22 0.06 -0.17 0.01 -0.04 7.69 7.54 3da8A1 GLN 162 H 0.04 0.48 0.29 -0.55 8.47 8.74 3da8A1 GLN 162 HA 0.03 0.18 0.72 -0.75 4.36 4.53 3da8A1 GLN 162 HB2 0.03 0.02 -0.11 -0.04 2.15 2.05 3da8A1 GLN 162 HB3 0.03 -0.11 0.03 -0.04 2.02 1.93 3da8A1 GLN 162 HG2 0.02 -0.07 -0.02 -0.04 2.40 2.29 3da8A1 GLN 162 HG3 0.02 0.24 -0.08 -0.04 2.39 2.53 3da8A1 GLN 162 HE21 0.02 -0.04 0.04 -0.04 6.97 6.95 3da8A1 GLN 162 HE22 0.02 0.03 0.04 -0.04 7.69 7.73 3da8A1 PRO 163 HA 0.04 0.22 0.72 -0.51 4.44 4.91 3da8A1 PRO 163 HB2 0.03 0.01 -0.03 -0.04 2.28 2.25 3da8A1 PRO 163 HB3 0.03 0.01 0.06 -0.04 2.02 2.09 3da8A1 PRO 163 HG2 0.02 0.02 0.04 -0.04 2.03 2.07 3da8A1 PRO 163 HG3 0.02 0.04 0.05 -0.04 2.03 2.09 3da8A1 PRO 163 HD2 0.02 0.10 0.23 -0.04 3.68 4.00 3da8A1 PRO 163 HD3 0.03 0.14 0.12 -0.04 3.65 3.90 3da8A1 VAL 164 H 0.04 0.67 0.12 -0.55 8.24 8.52 3da8A1 VAL 164 HA 0.02 0.17 0.68 -0.75 4.13 4.25 3da8A1 VAL 164 HB 0.03 -0.14 -0.23 -0.04 2.12 1.74 3da8A1 VAL 164 HG13 0.02 0.03 -0.23 -0.04 0.97 0.75 3da8A1 VAL 164 HG23 0.02 0.01 -0.27 -0.04 0.95 0.67 3da8A1 PRO 165 HA 0.02 0.19 0.70 -0.51 4.44 4.84 3da8A1 PRO 165 HB2 0.01 0.05 -0.10 -0.04 2.28 2.20 3da8A1 PRO 165 HB3 0.02 0.03 0.08 -0.04 2.02 2.11 3da8A1 PRO 165 HG2 0.01 -0.02 0.03 -0.04 2.03 2.00 3da8A1 PRO 165 HG3 0.01 0.04 0.03 -0.04 2.03 2.08 3da8A1 PRO 165 HD2 0.01 0.08 0.18 -0.04 3.68 3.91 3da8A1 PRO 165 HD3 0.02 0.16 0.09 -0.04 3.65 3.87 3da8A1 VAL 166 H 0.02 0.69 0.15 -0.55 8.24 8.56 3da8A1 VAL 166 HA 0.01 0.06 0.81 -0.75 4.13 4.24 3da8A1 VAL 166 HB 0.02 0.09 0.11 -0.04 2.12 2.29 3da8A1 VAL 166 HG13 -0.00 -0.00 -0.14 -0.04 0.97 0.78 3da8A1 VAL 166 HG23 0.00 -0.02 -0.34 -0.04 0.95 0.55 3da8A1 LEU 167 H 0.00 0.10 0.05 -0.55 8.37 7.97 3da8A1 LEU 167 HA 0.01 0.19 0.82 -0.75 4.35 4.61 3da8A1 LEU 167 HB2 0.00 -0.05 -0.01 -0.04 1.64 1.55 3da8A1 LEU 167 HB3 0.00 0.05 0.04 -0.04 1.64 1.69 3da8A1 LEU 167 HG 0.01 0.01 -0.21 -0.04 1.64 1.40 3da8A1 LEU 167 HD13 0.00 -0.00 -0.04 -0.04 0.93 0.85 3da8A1 LEU 167 HD23 0.01 0.04 -0.16 -0.04 0.89 0.73 3da8A1 ASP 168 H 0.00 0.14 0.15 -0.55 8.40 8.14 3da8A1 ASP 168 HA 0.00 0.06 0.47 -0.75 4.63 4.41 3da8A1 GLY 169 H -0.00 0.17 0.19 -0.55 8.43 8.24 3da8A1 GLY 169 HA2 -0.00 0.00 0.32 -0.51 4.01 3.82 3da8A1 GLY 169 HA3 -0.00 0.11 0.54 -0.51 4.01 4.15 3da8A1 ASP 170 H -0.00 0.50 -0.25 -0.55 8.40 8.10 3da8A1 ASP 170 HA 0.00 -0.05 0.42 -0.75 4.63 4.24 3da8A1 ASP 170 HB2 -0.00 0.12 0.10 -0.04 2.71 2.89 3da8A1 ASP 170 HB3 -0.00 -0.02 -0.05 -0.04 2.70 2.59 3da8A1 ASP 171 H 0.00 0.01 0.23 -0.55 8.40 8.10 3da8A1 ASP 171 HA -0.00 0.32 0.72 -0.75 4.63 4.91 3da8A1 ASP 171 HB2 0.00 -0.07 0.22 -0.04 2.71 2.82 3da8A1 ASP 171 HB3 -0.00 0.19 0.12 -0.04 2.70 2.97 3da8A1 GLU 172 H -0.00 0.23 0.13 -0.55 8.60 8.41 3da8A1 GLU 172 HA -0.01 0.13 0.31 -0.75 4.29 3.96 3da8A1 GLU 172 HB2 -0.01 0.08 0.14 -0.04 2.09 2.27 3da8A1 GLU 172 HB3 0.00 0.01 0.11 -0.04 1.99 2.07 3da8A1 GLU 172 HG2 -0.05 -0.03 -0.05 -0.04 2.34 2.17 3da8A1 GLU 172 HG3 -0.02 0.03 0.03 -0.04 2.34 2.34 3da8A1 GLU 173 H 0.02 0.11 -0.14 -0.55 8.60 8.04 3da8A1 GLU 173 HA 0.07 0.09 0.34 -0.75 4.29 4.04 3da8A1 GLU 173 HB2 0.02 -0.02 0.12 -0.04 2.09 2.17 3da8A1 GLU 173 HB3 0.02 0.08 -0.02 -0.04 1.99 2.02 3da8A1 GLU 173 HG2 0.03 0.02 0.04 -0.04 2.34 2.39 3da8A1 GLU 173 HG3 0.04 -0.02 0.02 -0.04 2.34 2.35 3da8A1 THR 174 H 0.01 0.05 -0.18 -0.55 8.28 7.61 3da8A1 THR 174 HA 0.00 0.10 0.45 -0.75 4.39 4.19 3da8A1 THR 174 HB 0.01 -0.07 0.20 -0.04 4.32 4.42 3da8A1 THR 174 HG23 0.00 0.04 -0.08 -0.04 1.22 1.13 3da8A1 LEU 175 H 0.02 0.51 -0.08 -0.55 8.37 8.26 3da8A1 LEU 175 HA 0.01 0.10 0.49 -0.75 4.35 4.20 3da8A1 LEU 175 HB2 0.00 0.01 0.04 -0.04 1.64 1.66 3da8A1 LEU 175 HB3 0.01 0.02 0.06 -0.04 1.64 1.68 3da8A1 LEU 175 HG 0.01 -0.04 -0.22 -0.04 1.64 1.35 3da8A1 LEU 175 HD13 0.01 -0.02 -0.01 -0.04 0.93 0.86 3da8A1 LEU 175 HD23 -0.04 0.01 -0.08 -0.04 0.89 0.75 3da8A1 HIS 176 H 0.11 0.63 -0.08 -0.55 8.41 8.52 3da8A1 HIS 176 HA -0.03 0.03 0.49 -0.75 4.63 4.36 3da8A1 HIS 176 HB2 -0.03 0.05 0.15 -0.04 3.26 3.39 3da8A1 HIS 176 HB3 -0.02 0.04 0.12 -0.04 3.20 3.30 3da8A1 HIS 176 HD2 -0.04 0.02 0.12 -0.04 6.97 7.02 3da8A1 HIS 176 HE1 -0.03 -0.02 0.01 -0.04 7.75 7.66 3da8A1 GLU 177 H 0.01 0.56 -0.18 -0.55 8.60 8.43 3da8A1 GLU 177 HA -0.14 -0.04 0.39 -0.75 4.29 3.75 3da8A1 GLU 177 HB2 -0.04 0.02 0.14 -0.04 2.09 2.17 3da8A1 GLU 177 HB3 -0.02 0.14 0.16 -0.04 1.99 2.23 3da8A1 GLU 177 HG2 -0.06 -0.07 0.04 -0.04 2.34 2.21 3da8A1 GLU 177 HG3 -0.03 -0.01 0.00 -0.04 2.34 2.26 3da8A1 ARG 178 H -0.01 0.43 -0.22 -0.55 8.46 8.12 3da8A1 ARG 178 HA -0.01 0.01 0.31 -0.75 4.34 3.89 3da8A1 ARG 178 HB2 -0.00 0.04 0.15 -0.04 1.90 2.05 3da8A1 ARG 178 HB3 0.01 0.11 0.13 -0.04 1.80 2.00 3da8A1 ARG 178 HG2 0.00 -0.02 -0.06 -0.04 1.67 1.55 3da8A1 ARG 178 HG3 -0.00 -0.04 0.06 -0.04 1.67 1.64 3da8A1 ARG 178 HD2 0.01 0.19 0.01 -0.04 3.22 3.39 3da8A1 ARG 178 HD3 0.01 -0.03 0.01 -0.04 3.22 3.17 3da8A1 ILE 179 H 0.01 0.56 -0.13 -0.55 8.25 8.15 3da8A1 ILE 179 HA 0.02 0.05 0.37 -0.75 4.18 3.87 3da8A1 ILE 179 HB 0.10 0.03 0.16 -0.04 1.89 2.14 3da8A1 ILE 179 HG12 0.03 -0.06 -0.09 -0.04 1.49 1.34 3da8A1 ILE 179 HG13 0.03 0.12 0.01 -0.04 1.21 1.33 3da8A1 ILE 179 HG23 0.04 -0.02 -0.19 -0.04 0.93 0.73 3da8A1 ILE 179 HD13 0.03 0.03 -0.04 -0.04 0.88 0.85 3da8A1 LYS 180 H -0.09 0.75 -0.07 -0.55 8.42 8.44 3da8A1 LYS 180 HA -0.05 -0.06 0.25 -0.75 4.32 3.71 3da8A1 LYS 180 HB2 -0.22 0.16 0.14 -0.04 1.87 1.90 3da8A1 LYS 180 HB3 -0.14 -0.08 -0.04 -0.04 1.79 1.49 3da8A1 VAL 181 H -0.05 0.54 -0.23 -0.55 8.24 7.95 3da8A1 VAL 181 HA -0.03 -0.01 0.46 -0.75 4.13 3.79 3da8A1 VAL 181 HB -0.02 0.16 0.13 -0.04 2.12 2.35 3da8A1 VAL 181 HG13 -0.01 -0.01 -0.07 -0.04 0.97 0.84 3da8A1 VAL 181 HG23 -0.04 0.04 0.04 -0.04 0.95 0.96 3da8A1 THR 182 H -0.01 0.41 -0.20 -0.55 8.28 7.93 3da8A1 THR 182 HA 0.01 0.03 0.38 -0.75 4.39 4.05 3da8A1 THR 182 HB 0.01 0.13 0.14 -0.04 4.32 4.56 3da8A1 THR 182 HG23 0.02 -0.00 -0.17 -0.04 1.22 1.03 3da8A1 GLU 183 H 0.00 0.66 -0.09 -0.55 8.60 8.62 3da8A1 GLU 183 HA 0.03 0.01 0.30 -0.75 4.29 3.87 3da8A1 GLU 183 HB2 0.02 0.10 -0.03 -0.04 2.09 2.13 3da8A1 GLU 183 HB3 0.00 0.05 0.08 -0.04 1.99 2.08 3da8A1 GLU 183 HG2 0.02 -0.05 -0.21 -0.04 2.34 2.06 3da8A1 GLU 183 HG3 0.04 0.01 -0.07 -0.04 2.34 2.29 3da8A1 ARG 184 H -0.01 0.65 -0.14 -0.55 8.46 8.41 3da8A1 ARG 184 HA -0.00 -0.05 0.40 -0.75 4.34 3.94 3da8A1 ARG 184 HB2 -0.02 0.16 0.12 -0.04 1.90 2.12 3da8A1 ARG 184 HB3 -0.02 -0.03 0.01 -0.04 1.80 1.72 3da8A1 ARG 184 HG2 -0.02 -0.15 -0.04 -0.04 1.67 1.42 3da8A1 ARG 184 HG3 -0.03 0.20 0.03 -0.04 1.67 1.83 3da8A1 ARG 184 HD2 -0.03 0.05 -0.17 -0.04 3.22 3.03 3da8A1 ARG 184 HD3 -0.03 -0.19 -0.24 -0.04 3.22 2.71 3da8A1 ARG 185 H -0.00 0.46 -0.17 -0.55 8.46 8.20 3da8A1 ARG 185 HA 0.01 0.02 0.44 -0.75 4.34 4.06 3da8A1 ARG 185 HB2 0.01 0.11 0.13 -0.04 1.90 2.11 3da8A1 ARG 185 HB3 0.01 -0.02 -0.00 -0.04 1.80 1.75 3da8A1 ARG 185 HG2 -0.00 -0.03 0.02 -0.04 1.67 1.62 3da8A1 ARG 185 HG3 -0.01 0.06 0.09 -0.04 1.67 1.77 3da8A1 ARG 185 HD2 0.00 0.02 -0.08 -0.04 3.22 3.12 3da8A1 ARG 185 HD3 0.00 -0.02 -0.02 -0.04 3.22 3.15 3da8A1 LEU 186 H 0.02 0.63 -0.18 -0.55 8.37 8.29 3da8A1 LEU 186 HA 0.03 0.04 0.38 -0.75 4.35 4.06 3da8A1 LEU 186 HB2 0.03 0.13 0.01 -0.04 1.64 1.77 3da8A1 LEU 186 HB3 0.03 0.04 0.01 -0.04 1.64 1.68 3da8A1 LEU 186 HG 0.04 -0.05 -0.26 -0.04 1.64 1.33 3da8A1 LEU 186 HD13 0.03 -0.00 -0.15 -0.04 0.93 0.76 3da8A1 LEU 186 HD23 0.05 -0.02 -0.38 -0.04 0.89 0.50 3da8A1 LEU 187 H 0.02 0.55 -0.20 -0.55 8.37 8.20 3da8A1 LEU 187 HA 0.03 0.01 0.44 -0.75 4.35 4.07 3da8A1 LEU 187 HB2 0.02 0.03 0.07 -0.04 1.64 1.72 3da8A1 LEU 187 HB3 0.01 0.13 0.13 -0.04 1.64 1.87 3da8A1 LEU 187 HG 0.01 -0.12 -0.07 -0.04 1.64 1.41 3da8A1 LEU 187 HD13 0.02 -0.00 -0.27 -0.04 0.93 0.63 3da8A1 LEU 187 HD23 0.01 -0.01 -0.06 -0.04 0.89 0.79 3da8A1 VAL 188 H 0.03 0.56 -0.14 -0.55 8.24 8.14 3da8A1 VAL 188 HA 0.10 -0.01 0.32 -0.75 4.13 3.79 3da8A1 VAL 188 HB 0.03 0.09 0.13 -0.04 2.12 2.33 3da8A1 VAL 188 HG13 0.01 0.00 -0.11 -0.04 0.97 0.83 3da8A1 VAL 188 HG23 -0.03 0.03 -0.09 -0.04 0.95 0.81 3da8A1 ALA 189 H 0.06 0.56 -0.23 -0.55 8.40 8.24 3da8A1 ALA 189 HA 0.09 0.03 0.46 -0.75 4.34 4.17 3da8A1 ALA 189 HB3 0.05 0.02 0.08 -0.04 1.41 1.52 3da8A1 ALA 190 H 0.05 0.51 -0.20 -0.55 8.40 8.22 3da8A1 ALA 190 HA 0.03 0.05 0.39 -0.75 4.34 4.06 3da8A1 ALA 190 HB3 0.03 0.00 0.04 -0.04 1.41 1.43 3da8A1 VAL 191 H 0.06 0.61 -0.15 -0.55 8.24 8.21 3da8A1 VAL 191 HA 0.01 0.01 0.35 -0.75 4.13 3.75 3da8A1 VAL 191 HB 0.14 0.14 0.08 -0.04 2.12 2.45 3da8A1 VAL 191 HG13 0.07 -0.01 -0.24 -0.04 0.97 0.75 3da8A1 VAL 191 HG23 0.04 -0.01 -0.08 -0.04 0.95 0.87 3da8A1 ALA 192 H 0.01 0.44 -0.25 -0.55 8.40 8.06 3da8A1 ALA 192 HA -0.33 0.02 0.37 -0.75 4.34 3.64 3da8A1 ALA 192 HB3 -0.25 0.03 0.11 -0.04 1.41 1.26 3da8A1 ALA 193 H -0.01 0.54 -0.13 -0.55 8.40 8.25 3da8A1 ALA 193 HA 0.05 0.01 0.46 -0.75 4.34 4.10 3da8A1 ALA 193 HB3 0.08 0.01 0.11 -0.04 1.41 1.58 3da8A1 LEU 194 H -0.00 0.63 -0.13 -0.55 8.37 8.32 3da8A1 LEU 194 HA 0.02 0.07 0.35 -0.75 4.35 4.04 3da8A1 LEU 194 HB2 -0.01 0.07 0.11 -0.04 1.64 1.77 3da8A1 LEU 194 HB3 -0.01 0.00 -0.09 -0.04 1.64 1.50 3da8A1 LEU 194 HG 0.01 0.05 -0.01 -0.04 1.64 1.64 3da8A1 LEU 194 HD13 -0.00 -0.04 -0.17 -0.04 0.93 0.68 3da8A1 LEU 194 HD23 0.00 0.01 -0.14 -0.04 0.89 0.72 3da8A1 ALA 195 H -0.07 0.59 -0.16 -0.55 8.40 8.21 3da8A1 ALA 195 HA -0.05 0.01 0.45 -0.75 4.34 3.99 3da8A1 ALA 195 HB3 -0.12 0.02 0.06 -0.04 1.41 1.34 3da8A1 THR 196 H -0.17 0.53 -0.11 -0.55 8.28 7.98 3da8A1 THR 196 HA -0.19 0.00 0.47 -0.75 4.39 3.92 3da8A1 THR 196 HB -0.58 0.06 0.17 -0.04 4.32 3.93 3da8A1 THR 196 HG23 -0.52 -0.03 -0.03 -0.04 1.22 0.60 3da8A1 HIS 197 H -0.07 0.54 -0.02 -0.55 8.41 8.31 3da8A1 HIS 197 HA -0.02 0.14 0.73 -0.75 4.63 4.72 3da8A1 HIS 197 HB2 -0.02 0.14 0.08 -0.04 3.26 3.43 3da8A1 HIS 197 HB3 -0.01 -0.16 -0.08 -0.04 3.20 2.91 3da8A1 HIS 197 HD2 -0.02 -0.04 0.07 -0.04 6.97 6.94 3da8A1 HIS 197 HE1 -0.01 -0.12 -0.09 -0.04 7.75 7.48 3da8A1 GLY 198 H 0.02 0.34 0.02 -0.55 8.43 8.26 3da8A1 GLY 198 HA2 0.01 0.14 0.26 -0.51 4.01 3.91 3da8A1 GLY 198 HA3 0.02 0.13 0.53 -0.51 4.01 4.18 3da8A1 VAL 199 H 0.00 0.60 0.37 -0.55 8.24 8.67 3da8A1 VAL 199 HA 0.01 0.18 0.80 -0.75 4.13 4.37 3da8A1 VAL 199 HB 0.01 0.02 -0.29 -0.04 2.12 1.82 3da8A1 VAL 199 HG13 -0.02 -0.01 -0.10 -0.04 0.97 0.79 3da8A1 VAL 199 HG23 0.00 -0.02 -0.30 -0.04 0.95 0.59 3da8A1 THR 200 H 0.00 0.65 0.31 -0.55 8.28 8.69 3da8A1 THR 200 HA 0.00 0.36 1.08 -0.75 4.39 5.08 3da8A1 THR 200 HB 0.00 -0.04 0.12 -0.04 4.32 4.37 3da8A1 THR 200 HG23 0.01 -0.01 -0.18 -0.04 1.22 1.00 3da8A1 VAL 201 H 0.01 0.69 0.29 -0.55 8.24 8.68 3da8A1 VAL 201 HA 0.02 0.32 1.05 -0.75 4.13 4.76 3da8A1 VAL 201 HB 0.04 -0.04 0.11 -0.04 2.12 2.19 3da8A1 VAL 201 HG13 0.07 -0.02 -0.40 -0.04 0.97 0.58 3da8A1 VAL 201 HG23 -0.01 -0.01 -0.21 -0.04 0.95 0.68 3da8A1 VAL 202 H 0.02 0.72 0.18 -0.55 8.24 8.62 3da8A1 VAL 202 HA 0.02 0.14 0.81 -0.75 4.13 4.36 3da8A1 VAL 202 HB 0.01 0.01 0.13 -0.04 2.12 2.24 3da8A1 VAL 202 HG13 0.01 -0.01 -0.09 -0.04 0.97 0.84 3da8A1 VAL 202 HG23 0.01 0.01 -0.15 -0.04 0.95 0.78 3da8A1 GLY 203 H 0.03 0.22 0.07 -0.55 8.43 8.19 3da8A1 GLY 203 HA2 0.02 0.05 0.33 -0.51 4.01 3.91 3da8A1 GLY 203 HA3 0.02 0.02 0.67 -0.51 4.01 4.20 3da8A1 ARG 204 H 0.02 0.13 0.17 -0.55 8.46 8.23 3da8A1 ARG 204 HA 0.05 0.21 0.66 -0.75 4.34 4.50 3da8A1 ARG 204 HB2 0.03 0.00 0.15 -0.04 1.90 2.05 3da8A1 ARG 204 HB3 0.03 0.02 0.00 -0.04 1.80 1.81 3da8A1 ARG 204 HG2 0.01 -0.05 0.01 -0.04 1.67 1.60 3da8A1 ARG 204 HG3 0.01 0.03 -0.05 -0.04 1.67 1.62 3da8A1 ARG 204 HD2 0.00 -0.01 -0.02 -0.04 3.22 3.16 3da8A1 ARG 204 HD3 -0.00 -0.01 -0.02 -0.04 3.22 3.14 3da8A1 THR 205 H 0.02 0.51 -0.01 -0.55 8.28 8.26 3da8A1 THR 205 HA 0.02 0.11 0.78 -0.75 4.39 4.55 3da8A1 THR 205 HB 0.01 0.11 0.24 -0.04 4.32 4.64 3da8A1 THR 205 HG23 0.01 0.01 -0.13 -0.04 1.22 1.07 3da8A1 ALA 206 H 0.02 0.24 0.21 -0.55 8.40 8.33 3da8A1 ALA 206 HA 0.02 0.24 0.89 -0.75 4.34 4.73 3da8A1 ALA 206 HB3 0.02 0.04 -0.08 -0.04 1.41 1.35 3da8A1 THR 207 H 0.01 0.79 0.35 -0.55 8.28 8.87 3da8A1 THR 207 HA 0.00 0.11 0.95 -0.75 4.39 4.70 3da8A1 THR 207 HB 0.00 -0.02 0.15 -0.04 4.32 4.41 3da8A1 THR 207 HG23 -0.01 0.05 -0.06 -0.04 1.22 1.16 3da8A1 MET 208 H -0.00 0.11 0.14 -0.55 8.47 8.17 3da8A1 MET 208 HA 0.01 0.15 0.68 -0.75 4.52 4.61 3da8A1 MET 208 HB2 -0.03 -0.10 0.13 -0.04 2.15 2.11 3da8A1 MET 208 HB3 -0.01 0.17 0.05 -0.04 2.03 2.21 3da8A1 MET 208 HG2 0.01 -0.04 0.06 -0.04 2.63 2.62 3da8A1 MET 208 HG3 0.02 -0.06 0.04 -0.04 2.56 2.52 3da8A1 MET 208 HE3 0.02 -0.01 -0.03 -0.04 2.10 2.04 3da8A1 GLY 209 H 0.04 0.58 -0.02 -0.55 8.43 8.48 3da8A1 GLY 209 HA2 -0.01 -0.05 0.50 -0.51 4.01 3.94 3da8A1 GLY 209 HA3 0.04 0.32 0.33 -0.51 4.01 4.18 3da8A1 ARG 210 H -0.04 0.12 0.16 -0.55 8.46 8.15 3da8A1 ARG 210 HA -0.26 0.14 0.82 -0.75 4.34 4.28 3da8A1 ARG 210 HB2 -0.04 -0.03 0.05 -0.04 1.90 1.84 3da8A1 ARG 210 HB3 -0.07 0.04 0.02 -0.04 1.80 1.75 3da8A1 ARG 210 HG2 -0.08 -0.02 -0.04 -0.04 1.67 1.50 3da8A1 ARG 210 HG3 -0.06 0.09 -0.16 -0.04 1.67 1.49 3da8A1 ARG 210 HD2 -0.03 -0.02 -0.01 -0.04 3.22 3.12 3da8A1 ARG 210 HD3 -0.03 -0.03 -0.02 -0.04 3.22 3.10 3da8A1 LYS 211 H -0.17 0.08 0.14 -0.55 8.42 7.92 3da8A1 LYS 211 HA 0.12 0.07 0.43 -0.75 4.32 4.19 3da8A1 LYS 211 HB2 0.05 -0.02 0.11 -0.04 1.87 1.97 3da8A1 LYS 211 HB3 0.05 0.01 0.13 -0.04 1.79 1.95 3da8A1 LYS 211 HG2 -0.05 -0.07 0.11 -0.04 1.46 1.41 3da8A1 LYS 211 HG3 -0.01 -0.01 -0.17 -0.04 1.46 1.23 3da8A1 LYS 211 HD2 0.01 0.20 0.08 -0.04 1.69 1.95 3da8A1 LYS 211 HD3 0.00 -0.05 0.06 -0.04 1.68 1.65 3da8A1 LYS 211 HE2 -0.02 -0.06 0.01 -0.04 2.99 2.89 3da8A1 LYS 211 HE3 -0.00 -0.06 -0.06 -0.04 2.99 2.82 3da8A1 VAL 212 H 0.05 0.10 0.19 -0.55 8.24 8.03 3da8A1 VAL 212 HA 0.01 0.22 0.65 -0.75 4.13 4.26 3da8A1 VAL 212 HB 0.01 -0.03 0.15 -0.04 2.12 2.21 3da8A1 VAL 212 HG13 0.03 0.03 0.02 -0.04 0.97 1.00 3da8A1 VAL 212 HG23 0.02 -0.01 -0.01 -0.04 0.95 0.91 3da8A1 THR 213 H 0.02 0.17 -0.03 -0.55 8.28 7.89 3da8A1 THR 213 HA 0.01 0.19 0.59 -0.75 4.39 4.41 3da8A1 THR 213 HB 0.01 -0.09 0.09 -0.04 4.32 4.29 3da8A1 THR 213 HG23 0.01 0.02 -0.14 -0.04 1.22 1.06 3da8A1 ILE 214 H 0.00 0.13 0.08 -0.55 8.25 7.92 3da8A1 ILE 214 HA 0.00 0.10 0.51 -0.75 4.18 4.05 3da8A1 ILE 214 HB 0.00 -0.01 0.13 -0.04 1.89 1.97 3da8A1 ILE 214 HG12 0.00 -0.03 0.05 -0.04 1.49 1.47 3da8A1 ILE 214 HG13 0.00 0.01 0.04 -0.04 1.21 1.22 3da8A1 ILE 214 HG23 0.00 -0.00 -0.11 -0.04 0.93 0.78 3da8A1 ILE 214 HD13 -0.00 0.01 0.01 -0.04 0.88 0.86 3da8A1 GLY 215 H 0.01 0.08 -0.11 -0.55 8.43 7.86 3da8A1 GLY 215 HA2 0.01 0.00 0.15 -0.51 4.01 3.66 3da8A1 GLY 215 HA3 0.01 0.07 -0.05 -0.51 4.01 3.52