============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. PHE 27 1.000 27.604 22.286 30.789 -99.200 -91.000 PHE 32 1.000 35.694 30.624 20.375 -99.200 -91.000 PHE 44 1.000 19.090 15.349 23.280 -99.200 -91.000 TRP 61 1.040 15.832 19.161 23.591 -99.200 -91.000 TRP6 61 1.020 14.305 18.589 21.864 -99.200 -91.000 PHE 69 1.000 19.090 27.569 8.182 -99.200 -91.000 TYR 76 0.840 13.135 23.444 17.933 -99.200 -91.000 TYR 77 0.840 10.056 27.378 22.805 -99.200 -91.000 TYR 87 0.840 22.270 40.121 26.390 -99.200 -91.000 PHE 95 1.000 19.140 43.760 26.439 -99.200 -91.000 TRP 101 1.040 14.686 34.597 20.400 -99.200 -91.000 TRP6 101 1.020 14.525 32.433 19.522 -99.200 -91.000 TYR 108 0.840 5.848 26.775 22.740 -99.200 -91.000 PHE 137 1.000 14.552 41.101 28.806 -99.200 -91.000 HIS 141 0.900 10.740 40.260 31.223 -99.200 -91.000 PHE 144 1.000 22.882 39.655 33.223 -99.200 -91.000 PHE 159 1.000 25.274 25.217 29.814 -99.200 -91.000 TRP 173 1.040 13.501 18.312 40.592 -99.200 -91.000 TRP6 173 1.020 13.864 16.302 41.781 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x3sA1 ASP 2 HA 0.00 -0.05 0.11 -0.75 4.63 3.94 1x3sA1 ASP 2 HB2 0.01 -0.00 0.08 -0.04 2.71 2.76 1x3sA1 ASP 2 HB3 0.01 0.00 0.03 -0.04 2.70 2.70 1x3sA1 GLU 3 H 0.00 0.21 0.08 -0.55 8.60 8.35 1x3sA1 GLU 3 HA 0.01 0.12 0.38 -0.75 4.29 4.04 1x3sA1 GLU 3 HB2 0.00 -0.02 0.04 -0.04 2.09 2.06 1x3sA1 GLU 3 HB3 0.01 0.01 0.11 -0.04 1.99 2.08 1x3sA1 GLU 3 HG2 0.01 0.03 0.04 -0.04 2.34 2.38 1x3sA1 GLU 3 HG3 0.00 0.01 0.08 -0.04 2.34 2.39 1x3sA1 ASP 4 H -0.00 0.02 -0.41 -0.55 8.40 7.46 1x3sA1 ASP 4 HA 0.00 0.25 0.79 -0.75 4.63 4.92 1x3sA1 ASP 4 HB2 -0.01 -0.00 0.12 -0.04 2.71 2.78 1x3sA1 ASP 4 HB3 -0.00 -0.01 -0.03 -0.04 2.70 2.61 1x3sA1 VAL 5 H 0.00 0.44 -0.34 -0.55 8.24 7.79 1x3sA1 VAL 5 HA -0.02 0.04 0.62 -0.75 4.13 4.01 1x3sA1 VAL 5 HB 0.01 0.17 0.08 -0.04 2.12 2.34 1x3sA1 VAL 5 HG13 -0.01 -0.03 -0.21 -0.04 0.97 0.68 1x3sA1 VAL 5 HG23 -0.01 -0.06 -0.12 -0.04 0.95 0.72 1x3sA1 LEU 6 H -0.06 0.62 0.37 -0.55 8.37 8.75 1x3sA1 LEU 6 HA -0.01 0.07 0.53 -0.75 4.35 4.19 1x3sA1 LEU 6 HB2 -0.11 -0.07 0.15 -0.04 1.64 1.57 1x3sA1 LEU 6 HB3 -0.20 0.10 0.17 -0.04 1.64 1.66 1x3sA1 LEU 6 HG -0.48 0.02 -0.28 -0.04 1.64 0.85 1x3sA1 LEU 6 HD13 0.08 -0.01 0.05 -0.04 0.93 1.01 1x3sA1 LEU 6 HD23 -0.51 -0.01 -0.06 -0.04 0.89 0.27 1x3sA1 THR 7 H -0.08 0.24 0.18 -0.55 8.28 8.08 1x3sA1 THR 7 HA 0.08 0.11 0.51 -0.75 4.39 4.33 1x3sA1 THR 7 HB 0.05 0.11 -0.32 -0.04 4.32 4.12 1x3sA1 THR 7 HG23 -0.36 -0.03 -0.24 -0.04 1.22 0.55 1x3sA1 THR 8 H 0.09 0.26 0.17 -0.55 8.28 8.26 1x3sA1 THR 8 HA 0.04 0.24 1.02 -0.75 4.39 4.94 1x3sA1 THR 8 HB 0.10 0.01 0.12 -0.04 4.32 4.50 1x3sA1 THR 8 HG23 0.12 -0.00 -0.20 -0.04 1.22 1.09 1x3sA1 LEU 9 H 0.06 0.67 0.34 -0.55 8.37 8.90 1x3sA1 LEU 9 HA 0.10 0.24 0.99 -0.75 4.35 4.93 1x3sA1 LEU 9 HB2 0.05 -0.08 -0.00 -0.04 1.64 1.56 1x3sA1 LEU 9 HB3 0.06 0.04 -0.11 -0.04 1.64 1.60 1x3sA1 LEU 9 HG -0.03 -0.06 -0.32 -0.04 1.64 1.19 1x3sA1 LEU 9 HD13 -0.05 -0.00 -0.14 -0.04 0.93 0.70 1x3sA1 LEU 9 HD23 0.05 0.06 -0.19 -0.04 0.89 0.77 1x3sA1 LYS 10 H 0.09 0.28 0.22 -0.55 8.42 8.46 1x3sA1 LYS 10 HA 0.18 0.24 0.89 -0.75 4.32 4.88 1x3sA1 LYS 10 HB2 0.10 -0.01 0.07 -0.04 1.87 1.99 1x3sA1 LYS 10 HB3 0.01 0.12 0.21 -0.04 1.79 2.09 1x3sA1 LYS 10 HG2 -0.19 -0.09 -0.27 -0.04 1.46 0.87 1x3sA1 LYS 10 HG3 -0.01 0.03 0.01 -0.04 1.46 1.44 1x3sA1 LYS 10 HD2 -0.18 -0.09 -0.08 -0.04 1.69 1.31 1x3sA1 LYS 10 HD3 -0.24 0.03 -0.41 -0.04 1.68 1.03 1x3sA1 LYS 10 HE2 -0.80 0.07 -0.09 -0.04 2.99 2.13 1x3sA1 LYS 10 HE3 -2.47 -0.16 -0.05 -0.04 2.99 0.26 1x3sA1 ILE 11 H 0.16 0.62 0.33 -0.55 8.25 8.80 1x3sA1 ILE 11 HA 0.03 0.28 0.99 -0.75 4.18 4.73 1x3sA1 ILE 11 HB 0.12 -0.09 0.02 -0.04 1.89 1.90 1x3sA1 ILE 11 HG12 0.09 0.05 -0.29 -0.04 1.49 1.30 1x3sA1 ILE 11 HG13 0.12 -0.04 -0.14 -0.04 1.21 1.11 1x3sA1 ILE 11 HG23 0.04 -0.01 -0.26 -0.04 0.93 0.66 1x3sA1 ILE 11 HD13 0.04 0.03 -0.24 -0.04 0.88 0.67 1x3sA1 LEU 12 H -0.01 0.68 0.42 -0.55 8.37 8.91 1x3sA1 LEU 12 HA 0.05 0.19 1.03 -0.75 4.35 4.85 1x3sA1 LEU 12 HB2 -0.17 0.12 0.02 -0.04 1.64 1.57 1x3sA1 LEU 12 HB3 -0.07 0.02 0.18 -0.04 1.64 1.72 1x3sA1 LEU 12 HG -0.14 -0.10 -0.31 -0.04 1.64 1.05 1x3sA1 LEU 12 HD13 -0.18 0.06 0.01 -0.04 0.93 0.79 1x3sA1 LEU 12 HD23 -0.50 0.02 -0.15 -0.04 0.89 0.23 1x3sA1 ILE 13 H -0.01 0.70 0.37 -0.55 8.25 8.75 1x3sA1 ILE 13 HA -0.10 0.29 1.10 -0.75 4.18 4.72 1x3sA1 ILE 13 HB -0.04 -0.13 0.16 -0.04 1.89 1.84 1x3sA1 ILE 13 HG12 -0.04 0.06 -0.23 -0.04 1.49 1.24 1x3sA1 ILE 13 HG13 0.04 0.05 -0.29 -0.04 1.21 0.98 1x3sA1 ILE 13 HG23 -0.09 -0.01 -0.06 -0.04 0.93 0.72 1x3sA1 ILE 13 HD13 0.12 -0.02 -0.13 -0.04 0.88 0.81 1x3sA1 ILE 14 H -0.20 0.75 0.38 -0.55 8.25 8.64 1x3sA1 ILE 14 HA -0.45 0.14 0.85 -0.75 4.18 3.97 1x3sA1 ILE 14 HB -0.97 -0.07 0.06 -0.04 1.89 0.87 1x3sA1 ILE 14 HG12 -0.10 0.10 -0.09 -0.04 1.49 1.36 1x3sA1 ILE 14 HG13 -0.29 -0.09 -0.16 -0.04 1.21 0.62 1x3sA1 ILE 14 HG23 -0.05 0.01 -0.25 -0.04 0.93 0.60 1x3sA1 ILE 14 HD13 0.34 0.01 -0.13 -0.04 0.88 1.06 1x3sA1 GLY 15 H -1.82 0.23 0.17 -0.55 8.43 6.46 1x3sA1 GLY 15 HA2 -1.24 0.03 0.39 -0.51 4.01 2.67 1x3sA1 GLY 15 HA3 -0.46 0.25 0.81 -0.51 4.01 4.10 1x3sA1 GLU 16 H -0.01 0.20 0.20 -0.55 8.60 8.44 1x3sA1 GLU 16 HA 0.35 0.13 0.36 -0.75 4.29 4.39 1x3sA1 GLU 16 HB2 0.12 -0.05 0.14 -0.04 2.09 2.26 1x3sA1 GLU 16 HB3 0.15 0.05 0.11 -0.04 1.99 2.26 1x3sA1 GLU 16 HG2 0.34 0.05 0.13 -0.04 2.34 2.82 1x3sA1 GLU 16 HG3 0.18 -0.03 0.07 -0.04 2.34 2.52 1x3sA1 SER 17 H 0.15 0.19 0.12 -0.55 8.46 8.38 1x3sA1 SER 17 HA 0.08 -0.03 0.61 -0.75 4.49 4.39 1x3sA1 SER 17 HB2 0.10 -0.05 -0.01 -0.04 3.95 3.95 1x3sA1 SER 17 HB3 0.07 0.06 0.06 -0.04 3.93 4.09 1x3sA1 GLY 18 H 0.04 0.07 0.21 -0.55 8.43 8.21 1x3sA1 GLY 18 HA2 0.04 0.03 0.31 -0.51 4.01 3.88 1x3sA1 GLY 18 HA3 0.04 0.18 0.39 -0.51 4.01 4.11 1x3sA1 VAL 19 H 0.02 0.36 -0.29 -0.55 8.24 7.79 1x3sA1 VAL 19 HA 0.02 0.12 0.28 -0.75 4.13 3.79 1x3sA1 VAL 19 HB -0.01 -0.03 -0.42 -0.04 2.12 1.61 1x3sA1 VAL 19 HG13 0.06 0.05 -0.13 -0.04 0.97 0.90 1x3sA1 VAL 19 HG23 -0.05 0.10 -0.28 -0.04 0.95 0.68 1x3sA1 GLY 20 H 0.01 -0.06 -0.22 -0.55 8.43 7.61 1x3sA1 GLY 20 HA2 0.03 0.02 0.15 -0.51 4.01 3.69 1x3sA1 GLY 20 HA3 0.02 0.21 0.72 -0.51 4.01 4.44 1x3sA1 LYS 21 H -0.02 0.07 -0.02 -0.55 8.42 7.89 1x3sA1 LYS 21 HA -0.03 0.15 0.27 -0.75 4.32 3.96 1x3sA1 LYS 21 HB2 -0.03 -0.07 0.05 -0.04 1.87 1.77 1x3sA1 LYS 21 HB3 -0.05 0.13 -0.10 -0.04 1.79 1.73 1x3sA1 LYS 21 HG2 -0.12 0.08 -0.17 -0.04 1.46 1.21 1x3sA1 LYS 21 HG3 -0.08 -0.16 -0.12 -0.04 1.46 1.06 1x3sA1 LYS 21 HD2 -0.18 0.10 -0.46 -0.04 1.69 1.11 1x3sA1 LYS 21 HD3 -0.27 0.01 -0.64 -0.04 1.68 0.73 1x3sA1 LYS 21 HE2 -0.05 0.01 -0.04 -0.04 2.99 2.87 1x3sA1 LYS 21 HE3 -0.13 0.13 -0.17 -0.04 2.99 2.79 1x3sA1 SER 22 H 0.00 0.06 -0.11 -0.55 8.46 7.86 1x3sA1 SER 22 HA 0.01 0.18 0.39 -0.75 4.49 4.32 1x3sA1 SER 22 HB2 -0.01 -0.03 -0.03 -0.04 3.95 3.85 1x3sA1 SER 22 HB3 -0.01 0.09 -0.01 -0.04 3.93 3.96 1x3sA1 SER 23 H 0.02 -0.01 -0.45 -0.55 8.46 7.48 1x3sA1 SER 23 HA 0.03 0.10 0.42 -0.75 4.49 4.29 1x3sA1 SER 23 HB2 0.10 0.02 0.05 -0.04 3.95 4.08 1x3sA1 SER 23 HB3 0.22 -0.01 -0.03 -0.04 3.93 4.07 1x3sA1 LEU 24 H 0.06 0.66 -0.08 -0.55 8.37 8.46 1x3sA1 LEU 24 HA 0.11 -0.03 0.51 -0.75 4.35 4.18 1x3sA1 LEU 24 HB2 0.05 0.16 0.09 -0.04 1.64 1.91 1x3sA1 LEU 24 HB3 0.11 0.03 -0.07 -0.04 1.64 1.67 1x3sA1 LEU 24 HG 0.01 -0.02 0.02 -0.04 1.64 1.61 1x3sA1 LEU 24 HD13 -0.08 0.00 -0.19 -0.04 0.93 0.62 1x3sA1 LEU 24 HD23 -0.01 -0.03 -0.13 -0.04 0.89 0.68 1x3sA1 LEU 25 H 0.10 0.45 -0.24 -0.55 8.37 8.13 1x3sA1 LEU 25 HA 0.17 0.07 0.39 -0.75 4.35 4.22 1x3sA1 LEU 25 HB2 0.12 0.04 0.03 -0.04 1.64 1.79 1x3sA1 LEU 25 HB3 0.05 0.05 0.09 -0.04 1.64 1.79 1x3sA1 LEU 25 HG 0.00 -0.02 -0.23 -0.04 1.64 1.35 1x3sA1 LEU 25 HD13 0.07 -0.00 -0.05 -0.04 0.93 0.90 1x3sA1 LEU 25 HD23 -0.00 0.00 -0.09 -0.04 0.89 0.76 1x3sA1 LEU 26 H 0.04 0.52 -0.10 -0.55 8.37 8.29 1x3sA1 LEU 26 HA -0.01 0.03 0.39 -0.75 4.35 4.00 1x3sA1 LEU 26 HB2 -0.01 0.03 0.07 -0.04 1.64 1.68 1x3sA1 LEU 26 HB3 0.02 0.02 0.12 -0.04 1.64 1.76 1x3sA1 LEU 26 HG -0.00 0.04 -0.31 -0.04 1.64 1.33 1x3sA1 LEU 26 HD13 -0.03 -0.00 -0.04 -0.04 0.93 0.81 1x3sA1 LEU 26 HD23 -0.05 -0.03 -0.18 -0.04 0.89 0.59 1x3sA1 ARG 27 H 0.09 0.58 -0.14 -0.55 8.46 8.44 1x3sA1 ARG 27 HA 0.06 0.02 0.62 -0.75 4.34 4.29 1x3sA1 ARG 27 HB2 0.12 0.06 0.18 -0.04 1.90 2.22 1x3sA1 ARG 27 HB3 0.12 0.06 0.21 -0.04 1.80 2.15 1x3sA1 ARG 27 HG2 0.06 -0.12 0.04 -0.04 1.67 1.61 1x3sA1 ARG 27 HG3 0.09 -0.01 -0.20 -0.04 1.67 1.50 1x3sA1 ARG 27 HD2 0.03 -0.05 -0.03 -0.04 3.22 3.13 1x3sA1 ARG 27 HD3 0.05 -0.07 0.06 -0.04 3.22 3.22 1x3sA1 PHE 28 H 0.15 0.45 -0.24 -0.55 8.34 8.15 1x3sA1 PHE 28 HA -0.12 -0.00 0.36 -0.75 4.62 4.10 1x3sA1 PHE 28 HB2 -0.28 -0.05 0.02 -0.04 3.15 2.80 1x3sA1 PHE 28 HB3 -0.45 0.12 0.15 -0.04 3.06 2.84 1x3sA1 PHE 28 HD2 -0.52 -0.03 -0.07 -0.04 7.28 6.63 1x3sA1 PHE 28 HE2 -0.27 -0.01 -0.08 -0.04 7.38 6.98 1x3sA1 PHE 28 HZ -0.17 0.00 -0.13 -0.04 7.32 6.98 1x3sA1 THR 29 H -0.07 0.49 -0.03 -0.55 8.28 8.12 1x3sA1 THR 29 HA -0.42 0.14 0.51 -0.75 4.39 3.86 1x3sA1 THR 29 HB -0.16 -0.01 0.01 -0.04 4.32 4.12 1x3sA1 THR 29 HG23 -0.15 0.02 -0.08 -0.04 1.22 0.97 1x3sA1 ASP 30 H -0.07 0.53 -0.01 -0.55 8.40 8.30 1x3sA1 ASP 30 HA -0.08 0.20 0.86 -0.75 4.63 4.85 1x3sA1 ASP 30 HB2 -0.04 0.07 0.03 -0.04 2.71 2.73 1x3sA1 ASP 30 HB3 -0.04 -0.04 0.03 -0.04 2.70 2.61 1x3sA1 ASP 31 H -0.05 0.34 -0.08 -0.55 8.40 8.07 1x3sA1 ASP 31 HA -0.00 0.13 0.44 -0.75 4.63 4.44 1x3sA1 ASP 31 HB2 -0.03 0.14 0.01 -0.04 2.71 2.79 1x3sA1 ASP 31 HB3 -0.01 -0.09 0.20 -0.04 2.70 2.75 1x3sA1 THR 32 H 0.02 0.23 -0.14 -0.55 8.28 7.84 1x3sA1 THR 32 HA 0.06 0.13 0.49 -0.75 4.39 4.32 1x3sA1 THR 32 HB 0.00 0.22 -0.27 -0.04 4.32 4.23 1x3sA1 THR 32 HG23 -0.01 -0.03 -0.29 -0.04 1.22 0.85 1x3sA1 PHE 33 H 0.14 0.30 0.15 -0.55 8.34 8.37 1x3sA1 PHE 33 HA -0.00 0.07 0.71 -0.75 4.62 4.64 1x3sA1 PHE 33 HB2 -0.00 0.18 -0.15 -0.04 3.15 3.14 1x3sA1 PHE 33 HB3 -0.01 0.03 0.05 -0.04 3.06 3.09 1x3sA1 PHE 33 HD2 -0.00 0.06 -0.19 -0.04 7.28 7.10 1x3sA1 PHE 33 HE2 -0.00 -0.04 -0.11 -0.04 7.38 7.18 1x3sA1 PHE 33 HZ -0.00 0.02 -0.08 -0.04 7.32 7.22 1x3sA1 ASP 34 H -0.69 0.18 0.03 -0.55 8.40 7.37 1x3sA1 ASP 34 HA -0.24 0.27 0.85 -0.75 4.63 4.76 1x3sA1 ASP 34 HB2 -0.15 0.10 -0.12 -0.04 2.71 2.51 1x3sA1 ASP 34 HB3 -0.23 -0.06 0.10 -0.04 2.70 2.47 1x3sA1 PRO 35 HA -0.29 0.05 0.39 -0.51 4.44 4.07 1x3sA1 PRO 35 HB2 -0.01 0.06 -0.04 -0.04 2.28 2.25 1x3sA1 PRO 35 HB3 0.11 0.03 0.08 -0.04 2.02 2.19 1x3sA1 PRO 35 HG2 0.06 0.08 0.04 -0.04 2.03 2.17 1x3sA1 PRO 35 HG3 0.26 0.04 -0.01 -0.04 2.03 2.28 1x3sA1 PRO 35 HD2 -0.09 0.12 0.17 -0.04 3.68 3.83 1x3sA1 PRO 35 HD3 -0.12 0.32 0.01 -0.04 3.65 3.81 1x3sA1 GLU 36 H -0.15 0.05 -0.47 -0.55 8.60 7.49 1x3sA1 GLU 36 HA -0.05 0.25 0.82 -0.75 4.29 4.55 1x3sA1 GLU 36 HB2 -0.05 -0.01 -0.00 -0.04 2.09 1.99 1x3sA1 GLU 36 HB3 -0.03 0.03 0.10 -0.04 1.99 2.04 1x3sA1 GLU 36 HG2 -0.04 -0.08 -0.16 -0.04 2.34 2.02 1x3sA1 GLU 36 HG3 -0.02 0.03 -0.05 -0.04 2.34 2.25 1x3sA1 LEU 37 H -0.17 0.36 -0.31 -0.55 8.37 7.70 1x3sA1 LEU 37 HA -0.08 -0.01 0.28 -0.75 4.35 3.78 1x3sA1 LEU 37 HB2 -0.18 0.07 0.10 -0.04 1.64 1.59 1x3sA1 LEU 37 HB3 -0.09 -0.07 -0.02 -0.04 1.64 1.42 1x3sA1 LEU 37 HG -0.05 0.20 -0.18 -0.04 1.64 1.57 1x3sA1 LEU 37 HD13 -0.07 -0.01 -0.02 -0.04 0.93 0.79 1x3sA1 LEU 37 HD23 -0.05 -0.04 -0.20 -0.04 0.89 0.55 1x3sA1 ALA 38 H -0.04 0.07 0.14 -0.55 8.40 8.02 1x3sA1 ALA 38 HA -0.01 0.08 0.53 -0.75 4.34 4.19 1x3sA1 ALA 38 HB3 -0.02 0.02 0.09 -0.04 1.41 1.46 1x3sA1 ALA 39 H 0.03 0.11 0.15 -0.55 8.40 8.14 1x3sA1 ALA 39 HA 0.05 -0.07 0.49 -0.75 4.34 4.05 1x3sA1 ALA 39 HB3 0.13 0.01 0.07 -0.04 1.41 1.57 1x3sA1 THR 40 H 0.07 -0.03 0.16 -0.55 8.28 7.93 1x3sA1 THR 40 HA -0.01 0.13 0.42 -0.75 4.39 4.18 1x3sA1 THR 40 HB 0.06 -0.13 -0.03 -0.04 4.32 4.19 1x3sA1 THR 40 HG23 0.00 0.06 -0.42 -0.04 1.22 0.83 1x3sA1 ILE 41 H -0.06 0.24 0.08 -0.55 8.25 7.96 1x3sA1 ILE 41 HA -0.20 0.08 0.84 -0.75 4.18 4.14 1x3sA1 ILE 41 HB -0.18 0.01 0.14 -0.04 1.89 1.82 1x3sA1 ILE 41 HG12 -0.96 -0.01 -0.10 -0.04 1.49 0.38 1x3sA1 ILE 41 HG13 -0.24 0.05 -0.23 -0.04 1.21 0.74 1x3sA1 ILE 41 HG23 -0.34 0.00 -0.03 -0.04 0.93 0.53 1x3sA1 ILE 41 HD13 -0.25 -0.00 -0.02 -0.04 0.88 0.57 1x3sA1 GLY 42 H 0.14 0.30 0.22 -0.55 8.43 8.55 1x3sA1 GLY 42 HA2 0.20 0.14 0.47 -0.51 4.01 4.31 1x3sA1 GLY 42 HA3 0.08 0.03 0.46 -0.51 4.01 4.06 1x3sA1 VAL 43 H 0.03 0.22 0.25 -0.55 8.24 8.18 1x3sA1 VAL 43 HA -0.09 0.27 0.99 -0.75 4.13 4.55 1x3sA1 VAL 43 HB -0.32 -0.02 -0.14 -0.04 2.12 1.59 1x3sA1 VAL 43 HG13 -0.02 -0.01 -0.00 -0.04 0.97 0.89 1x3sA1 VAL 43 HG23 -0.06 0.01 -0.28 -0.04 0.95 0.58 1x3sA1 ASP 44 H -0.06 0.73 0.26 -0.55 8.40 8.77 1x3sA1 ASP 44 HA -0.06 0.16 0.99 -0.75 4.63 4.97 1x3sA1 ASP 44 HB2 -0.04 -0.04 -0.01 -0.04 2.71 2.59 1x3sA1 ASP 44 HB3 -0.04 -0.06 0.16 -0.04 2.70 2.72 1x3sA1 PHE 45 H -0.01 0.19 0.15 -0.55 8.34 8.12 1x3sA1 PHE 45 HA -0.28 0.43 0.87 -0.75 4.62 4.88 1x3sA1 PHE 45 HB2 -0.67 -0.02 -0.07 -0.04 3.15 2.35 1x3sA1 PHE 45 HB3 -0.32 -0.04 0.12 -0.04 3.06 2.78 1x3sA1 PHE 45 HD2 -0.88 -0.03 -0.23 -0.04 7.28 6.10 1x3sA1 PHE 45 HE2 0.03 0.01 -0.16 -0.04 7.38 7.22 1x3sA1 PHE 45 HZ 0.02 -0.00 -0.09 -0.04 7.32 7.21 1x3sA1 LYS 46 H -0.59 0.66 0.42 -0.55 8.42 8.35 1x3sA1 LYS 46 HA -0.19 0.13 0.89 -0.75 4.32 4.40 1x3sA1 LYS 46 HB2 -0.16 -0.02 0.01 -0.04 1.87 1.66 1x3sA1 LYS 46 HB3 -0.14 0.04 -0.01 -0.04 1.79 1.64 1x3sA1 LYS 46 HG2 -0.11 -0.03 -0.51 -0.04 1.46 0.77 1x3sA1 LYS 46 HG3 -0.07 -0.05 -0.15 -0.04 1.46 1.14 1x3sA1 LYS 46 HD2 -0.08 0.01 -0.04 -0.04 1.69 1.53 1x3sA1 LYS 46 HD3 -0.07 0.15 -0.04 -0.04 1.68 1.67 1x3sA1 LYS 46 HE2 -0.05 -0.03 -0.18 -0.04 2.99 2.68 1x3sA1 LYS 46 HE3 -0.05 -0.06 -0.12 -0.04 2.99 2.72 1x3sA1 VAL 47 H -0.16 0.19 0.21 -0.55 8.24 7.93 1x3sA1 VAL 47 HA -0.20 0.47 1.19 -0.75 4.13 4.84 1x3sA1 VAL 47 HB -0.05 -0.04 0.14 -0.04 2.12 2.12 1x3sA1 VAL 47 HG13 -0.02 0.01 -0.13 -0.04 0.97 0.79 1x3sA1 VAL 47 HG23 -0.02 -0.01 -0.10 -0.04 0.95 0.78 1x3sA1 LYS 48 H -0.07 0.55 0.35 -0.55 8.42 8.69 1x3sA1 LYS 48 HA -0.13 0.11 0.67 -0.75 4.32 4.22 1x3sA1 LYS 48 HB2 -0.26 0.03 -0.15 -0.04 1.87 1.45 1x3sA1 LYS 48 HB3 -0.16 -0.05 -0.03 -0.04 1.79 1.51 1x3sA1 LYS 48 HG2 -0.30 0.04 -0.26 -0.04 1.46 0.89 1x3sA1 LYS 48 HG3 -0.31 0.02 0.10 -0.04 1.46 1.23 1x3sA1 LYS 48 HD2 -0.87 0.00 -0.13 -0.04 1.69 0.65 1x3sA1 LYS 48 HD3 -1.92 -0.10 -0.16 -0.04 1.68 -0.55 1x3sA1 LYS 48 HE2 -0.97 0.14 0.02 -0.04 2.99 2.14 1x3sA1 LYS 48 HE3 -0.55 -0.07 -0.06 -0.04 2.99 2.28 1x3sA1 THR 49 H -0.10 0.20 0.18 -0.55 8.28 8.01 1x3sA1 THR 49 HA -0.03 0.28 1.22 -0.75 4.39 5.11 1x3sA1 THR 49 HB -0.05 -0.02 0.11 -0.04 4.32 4.31 1x3sA1 THR 49 HG23 -0.03 0.01 -0.30 -0.04 1.22 0.86 1x3sA1 ILE 50 H -0.00 0.57 0.37 -0.55 8.25 8.64 1x3sA1 ILE 50 HA -0.03 0.21 0.95 -0.75 4.18 4.55 1x3sA1 ILE 50 HB 0.05 -0.03 0.07 -0.04 1.89 1.94 1x3sA1 ILE 50 HG12 0.10 0.05 -0.01 -0.04 1.49 1.58 1x3sA1 ILE 50 HG13 0.04 -0.03 -0.21 -0.04 1.21 0.97 1x3sA1 ILE 50 HG23 0.07 0.00 -0.23 -0.04 0.93 0.73 1x3sA1 ILE 50 HD13 0.16 -0.00 -0.17 -0.04 0.88 0.82 1x3sA1 SER 51 H -0.00 0.19 0.16 -0.55 8.46 8.26 1x3sA1 SER 51 HA -0.02 0.42 0.98 -0.75 4.49 5.11 1x3sA1 SER 51 HB2 -0.02 0.01 -0.13 -0.04 3.95 3.77 1x3sA1 SER 51 HB3 -0.01 -0.04 0.08 -0.04 3.93 3.92 1x3sA1 VAL 52 H -0.03 0.75 0.28 -0.55 8.24 8.69 1x3sA1 VAL 52 HA -0.00 0.09 0.74 -0.75 4.13 4.21 1x3sA1 VAL 52 HB -0.00 -0.01 0.04 -0.04 2.12 2.10 1x3sA1 VAL 52 HG13 0.02 0.01 -0.21 -0.04 0.97 0.74 1x3sA1 VAL 52 HG23 -0.03 0.03 -0.18 -0.04 0.95 0.72 1x3sA1 ASP 53 H -0.00 0.15 0.11 -0.55 8.40 8.11 1x3sA1 ASP 53 HA -0.00 0.02 0.31 -0.75 4.63 4.20 1x3sA1 ASP 53 HB2 -0.02 0.17 -0.06 -0.04 2.71 2.76 1x3sA1 ASP 53 HB3 0.00 0.03 0.20 -0.04 2.70 2.89 1x3sA1 GLY 54 H -0.01 -0.00 -0.41 -0.55 8.43 7.46 1x3sA1 GLY 54 HA2 -0.01 -0.04 0.22 -0.51 4.01 3.67 1x3sA1 GLY 54 HA3 -0.01 0.12 0.45 -0.51 4.01 4.07 1x3sA1 ASN 55 H -0.04 0.50 -0.31 -0.55 8.53 8.14 1x3sA1 ASN 55 HA -0.04 0.19 0.99 -0.75 4.76 5.14 1x3sA1 ASN 55 HB2 -0.11 0.05 0.02 -0.04 2.88 2.80 1x3sA1 ASN 55 HB3 -0.13 0.01 -0.03 -0.04 2.79 2.60 1x3sA1 ASN 55 HD21 -0.02 -0.01 -0.05 -0.04 7.03 6.91 1x3sA1 ASN 55 HD22 -0.07 0.01 -0.04 -0.04 7.74 7.60 1x3sA1 LYS 56 H -0.05 0.26 0.22 -0.55 8.42 8.29 1x3sA1 LYS 56 HA -0.04 0.28 0.87 -0.75 4.32 4.67 1x3sA1 LYS 56 HB2 -0.03 0.21 0.20 -0.04 1.87 2.20 1x3sA1 LYS 56 HB3 -0.03 -0.03 -0.10 -0.04 1.79 1.58 1x3sA1 LYS 56 HG2 -0.03 -0.00 -0.22 -0.04 1.46 1.17 1x3sA1 LYS 56 HG3 -0.03 -0.04 -0.16 -0.04 1.46 1.20 1x3sA1 LYS 56 HD2 -0.02 -0.03 -0.12 -0.04 1.69 1.48 1x3sA1 LYS 56 HD3 -0.02 0.06 -0.12 -0.04 1.68 1.56 1x3sA1 LYS 56 HE2 -0.02 -0.03 -0.22 -0.04 2.99 2.68 1x3sA1 LYS 56 HE3 -0.03 0.02 -0.19 -0.04 2.99 2.75 1x3sA1 ALA 57 H -0.04 0.70 0.39 -0.55 8.40 8.90 1x3sA1 ALA 57 HA -0.08 0.18 1.00 -0.75 4.34 4.69 1x3sA1 ALA 57 HB3 -0.09 0.00 -0.02 -0.04 1.41 1.26 1x3sA1 LYS 58 H -0.01 0.63 0.35 -0.55 8.42 8.83 1x3sA1 LYS 58 HA -0.01 0.05 0.82 -0.75 4.32 4.43 1x3sA1 LYS 58 HB2 0.00 -0.02 0.03 -0.04 1.87 1.85 1x3sA1 LYS 58 HB3 0.02 0.01 0.17 -0.04 1.79 1.95 1x3sA1 LYS 58 HG2 0.04 0.00 -0.27 -0.04 1.46 1.19 1x3sA1 LYS 58 HG3 0.00 -0.03 -0.11 -0.04 1.46 1.29 1x3sA1 LYS 58 HD2 0.02 0.00 -0.06 -0.04 1.69 1.61 1x3sA1 LYS 58 HD3 0.04 0.01 -0.07 -0.04 1.68 1.61 1x3sA1 LYS 58 HE2 0.05 -0.00 -0.09 -0.04 2.99 2.91 1x3sA1 LYS 58 HE3 0.01 -0.02 -0.08 -0.04 2.99 2.87 1x3sA1 LEU 59 H 0.01 0.73 0.33 -0.55 8.37 8.89 1x3sA1 LEU 59 HA 0.05 0.23 0.99 -0.75 4.35 4.87 1x3sA1 LEU 59 HB2 0.07 -0.06 0.22 -0.04 1.64 1.82 1x3sA1 LEU 59 HB3 0.10 -0.01 -0.00 -0.04 1.64 1.68 1x3sA1 LEU 59 HG 0.07 0.11 0.05 -0.04 1.64 1.82 1x3sA1 LEU 59 HD13 0.23 -0.02 -0.09 -0.04 0.93 1.01 1x3sA1 LEU 59 HD23 0.05 -0.00 -0.24 -0.04 0.89 0.66 1x3sA1 ALA 60 H 0.09 0.88 0.34 -0.55 8.40 9.17 1x3sA1 ALA 60 HA -0.24 0.10 0.80 -0.75 4.34 4.25 1x3sA1 ALA 60 HB3 0.36 -0.01 0.02 -0.04 1.41 1.74 1x3sA1 ILE 61 H -0.42 0.77 0.30 -0.55 8.25 8.35 1x3sA1 ILE 61 HA 0.14 0.29 0.84 -0.75 4.18 4.70 1x3sA1 ILE 61 HB -0.09 -0.03 0.14 -0.04 1.89 1.86 1x3sA1 ILE 61 HG12 0.13 0.00 -0.17 -0.04 1.49 1.42 1x3sA1 ILE 61 HG13 -0.00 -0.01 -0.32 -0.04 1.21 0.83 1x3sA1 ILE 61 HG23 0.12 -0.02 -0.22 -0.04 0.93 0.77 1x3sA1 ILE 61 HD13 0.09 -0.02 -0.13 -0.04 0.88 0.79 1x3sA1 TRP 62 H 0.37 0.86 0.45 -0.55 7.97 9.10 1x3sA1 TRP 62 HA 0.01 0.09 0.72 -0.75 4.62 4.69 1x3sA1 TRP 62 HB2 -0.05 0.05 0.28 -0.04 3.23 3.47 1x3sA1 TRP 62 HB3 -0.12 -0.06 0.02 -0.04 3.23 3.03 1x3sA1 TRP 62 HD1 0.10 0.12 -0.21 -0.04 7.22 7.19 1x3sA1 TRP 62 HE1 0.35 -0.02 -0.11 -0.04 10.20 10.38 1x3sA1 TRP 62 HE3 -0.09 -0.09 -0.07 -0.04 7.59 7.29 1x3sA1 TRP 62 HZ2 0.02 -0.03 -0.06 -0.04 7.44 7.34 1x3sA1 TRP 62 HZ3 0.24 -0.08 -0.17 -0.04 7.13 7.08 1x3sA1 TRP 62 HH2 0.05 -0.06 -0.08 -0.04 7.19 7.06 1x3sA1 ASP 63 H -0.02 0.69 0.23 -0.55 8.40 8.75 1x3sA1 ASP 63 HA -0.01 0.07 0.79 -0.75 4.63 4.73 1x3sA1 ASP 63 HB2 0.00 -0.00 0.00 -0.04 2.71 2.67 1x3sA1 ASP 63 HB3 -0.03 0.16 0.27 -0.04 2.70 3.05 1x3sA1 THR 64 H -0.08 0.49 0.27 -0.55 8.28 8.42 1x3sA1 THR 64 HA -0.12 0.22 0.91 -0.75 4.39 4.64 1x3sA1 THR 64 HB -0.07 -0.00 0.07 -0.04 4.32 4.28 1x3sA1 THR 64 HG23 -0.42 0.02 -0.13 -0.04 1.22 0.65 1x3sA1 ALA 65 H 0.10 0.42 0.19 -0.55 8.40 8.56 1x3sA1 ALA 65 HA 0.12 -0.08 0.52 -0.75 4.34 4.15 1x3sA1 ALA 65 HB3 0.27 -0.02 0.01 -0.04 1.41 1.62 1x3sA1 GLY 66 H 0.13 0.00 0.20 -0.55 8.43 8.22 1x3sA1 GLY 66 HA2 0.32 0.28 0.58 -0.51 4.01 4.68 1x3sA1 GLY 66 HA3 0.16 -0.10 0.21 -0.51 4.01 3.77 1x3sA1 GLN 67 H 0.16 0.08 -0.07 -0.55 8.47 8.10 1x3sA1 GLN 67 HA 0.03 0.08 0.64 -0.75 4.36 4.35 1x3sA1 GLN 67 HB2 -0.18 0.05 0.16 -0.04 2.15 2.14 1x3sA1 GLN 67 HB3 -0.35 -0.00 0.05 -0.04 2.02 1.67 1x3sA1 GLN 67 HG2 -0.04 0.05 0.04 -0.04 2.40 2.40 1x3sA1 GLN 67 HG3 0.05 -0.13 0.07 -0.04 2.39 2.34 1x3sA1 GLN 67 HE21 0.42 0.06 -0.01 -0.04 6.97 7.40 1x3sA1 GLN 67 HE22 0.29 -0.03 0.05 -0.04 7.69 7.95 1x3sA1 GLU 68 H 0.02 0.20 0.19 -0.55 8.60 8.46 1x3sA1 GLU 68 HA 0.08 0.13 0.30 -0.75 4.29 4.05 1x3sA1 GLU 68 HB2 -0.04 0.05 0.14 -0.04 2.09 2.20 1x3sA1 GLU 68 HB3 -0.03 -0.05 0.13 -0.04 1.99 2.00 1x3sA1 GLU 68 HG2 -0.01 0.02 0.06 -0.04 2.34 2.37 1x3sA1 GLU 68 HG3 -0.05 0.02 0.01 -0.04 2.34 2.28 1x3sA1 ARG 69 H -0.12 0.01 -0.31 -0.55 8.46 7.48 1x3sA1 ARG 69 HA 0.00 0.13 0.39 -0.75 4.34 4.11 1x3sA1 ARG 69 HB2 -0.07 0.05 0.09 -0.04 1.90 1.93 1x3sA1 ARG 69 HB3 -0.12 -0.02 0.07 -0.04 1.80 1.69 1x3sA1 ARG 69 HG2 -0.57 -0.16 -0.10 -0.04 1.67 0.79 1x3sA1 ARG 69 HG3 -1.04 0.07 -0.25 -0.04 1.67 0.40 1x3sA1 ARG 69 HD2 -0.20 0.02 -0.00 -0.04 3.22 3.00 1x3sA1 ARG 69 HD3 -0.39 -0.06 -0.01 -0.04 3.22 2.72 1x3sA1 PHE 70 H 0.06 0.53 -0.42 -0.55 8.34 7.97 1x3sA1 PHE 70 HA 0.07 0.23 0.92 -0.75 4.62 5.08 1x3sA1 PHE 70 HB2 0.09 0.08 0.13 -0.04 3.15 3.41 1x3sA1 PHE 70 HB3 0.08 -0.27 0.34 -0.04 3.06 3.17 1x3sA1 PHE 70 HD2 0.05 0.15 -0.07 -0.04 7.28 7.38 1x3sA1 PHE 70 HE2 0.03 -0.00 -0.06 -0.04 7.38 7.31 1x3sA1 PHE 70 HZ 0.03 0.01 -0.04 -0.04 7.32 7.28 1x3sA1 ARG 71 H 0.19 0.43 -0.18 -0.55 8.46 8.35 1x3sA1 ARG 71 HA 0.35 0.10 0.88 -0.75 4.34 4.92 1x3sA1 ARG 71 HB2 0.17 0.09 0.12 -0.04 1.90 2.24 1x3sA1 ARG 71 HB3 0.27 -0.03 -0.01 -0.04 1.80 1.98 1x3sA1 ARG 71 HG2 0.44 0.02 -0.04 -0.04 1.67 2.05 1x3sA1 ARG 71 HG3 0.28 -0.01 -0.24 -0.04 1.67 1.66 1x3sA1 ARG 71 HD2 0.38 0.06 -0.23 -0.04 3.22 3.39 1x3sA1 ARG 71 HD3 0.18 -0.07 -0.05 -0.04 3.22 3.24 1x3sA1 THR 72 H 0.21 0.33 0.14 -0.55 8.28 8.42 1x3sA1 THR 72 HA 0.03 0.12 0.64 -0.75 4.39 4.42 1x3sA1 THR 72 HB 0.05 -0.03 0.05 -0.04 4.32 4.35 1x3sA1 THR 72 HG23 0.09 0.01 -0.30 -0.04 1.22 0.98 1x3sA1 LEU 73 H -0.02 0.17 0.13 -0.55 8.37 8.10 1x3sA1 LEU 73 HA -0.03 0.04 0.35 -0.75 4.35 3.95 1x3sA1 LEU 73 HB2 0.04 0.20 0.02 -0.04 1.64 1.87 1x3sA1 LEU 73 HB3 0.03 -0.03 0.21 -0.04 1.64 1.81 1x3sA1 LEU 73 HG 0.04 -0.05 -0.11 -0.04 1.64 1.47 1x3sA1 LEU 73 HD13 0.07 0.02 -0.03 -0.04 0.93 0.96 1x3sA1 LEU 73 HD23 0.03 0.01 0.05 -0.04 0.89 0.93 1x3sA1 THR 74 H -0.15 0.07 -0.18 -0.55 8.28 7.47 1x3sA1 THR 74 HA -0.93 0.10 0.25 -0.75 4.39 3.05 1x3sA1 THR 74 HB 0.03 0.04 0.01 -0.04 4.32 4.35 1x3sA1 THR 74 HG23 0.25 0.02 -0.12 -0.04 1.22 1.32 1x3sA1 PRO 75 HA 0.09 0.12 0.42 -0.51 4.44 4.56 1x3sA1 PRO 75 HB2 0.07 0.02 -0.02 -0.04 2.28 2.30 1x3sA1 PRO 75 HB3 0.20 0.09 0.05 -0.04 2.02 2.32 1x3sA1 PRO 75 HG2 0.07 0.05 0.02 -0.04 2.03 2.13 1x3sA1 PRO 75 HG3 0.20 0.09 0.01 -0.04 2.03 2.29 1x3sA1 PRO 75 HD2 -0.00 -0.01 -0.05 -0.04 3.68 3.57 1x3sA1 PRO 75 HD3 0.05 0.07 0.05 -0.04 3.65 3.77 1x3sA1 SER 76 H -0.05 0.24 -0.43 -0.55 8.46 7.67 1x3sA1 SER 76 HA -0.02 0.04 0.35 -0.75 4.49 4.11 1x3sA1 SER 76 HB2 0.15 -0.01 0.06 -0.04 3.95 4.11 1x3sA1 SER 76 HB3 0.07 -0.12 0.10 -0.04 3.93 3.94 1x3sA1 TYR 77 H -0.11 0.27 -0.22 -0.55 8.29 7.68 1x3sA1 TYR 77 HA -0.45 0.02 0.36 -0.75 4.56 3.73 1x3sA1 TYR 77 HB2 -0.36 0.09 0.07 -0.04 3.06 2.81 1x3sA1 TYR 77 HB3 -0.32 -0.04 -0.07 -0.04 2.98 2.51 1x3sA1 TYR 77 HD2 0.19 -0.00 -0.07 -0.04 7.15 7.23 1x3sA1 TYR 77 HE2 0.20 -0.03 -0.03 -0.04 6.85 6.94 1x3sA1 TYR 78 H -0.16 0.24 -0.20 -0.55 8.29 7.62 1x3sA1 TYR 78 HA -0.24 0.11 0.62 -0.75 4.56 4.29 1x3sA1 TYR 78 HB2 -1.28 0.02 0.08 -0.04 3.06 1.83 1x3sA1 TYR 78 HB3 -0.46 0.03 0.04 -0.04 2.98 2.55 1x3sA1 TYR 78 HD2 -0.37 0.12 -0.03 -0.04 7.15 6.83 1x3sA1 TYR 78 HE2 0.14 -0.05 -0.09 -0.04 6.85 6.80 1x3sA1 ARG 79 H -0.14 0.36 -0.12 -0.55 8.46 8.01 1x3sA1 ARG 79 HA 0.01 -0.06 0.36 -0.75 4.34 3.90 1x3sA1 ARG 79 HB2 0.00 0.02 0.09 -0.04 1.90 1.98 1x3sA1 ARG 79 HB3 -0.08 0.06 0.12 -0.04 1.80 1.87 1x3sA1 ARG 79 HG2 -0.01 0.05 -0.22 -0.04 1.67 1.45 1x3sA1 ARG 79 HG3 0.03 -0.05 0.02 -0.04 1.67 1.63 1x3sA1 ARG 79 HD2 0.03 -0.05 -0.04 -0.04 3.22 3.12 1x3sA1 ARG 79 HD3 0.01 0.00 -0.04 -0.04 3.22 3.16 1x3sA1 GLY 80 H 0.00 0.07 0.20 -0.55 8.43 8.17 1x3sA1 GLY 80 HA2 0.01 -0.01 0.37 -0.51 4.01 3.87 1x3sA1 GLY 80 HA3 -0.03 0.05 0.45 -0.51 4.01 3.97 1x3sA1 ALA 81 H -0.08 0.50 -0.35 -0.55 8.40 7.93 1x3sA1 ALA 81 HA -0.08 -0.02 0.46 -0.75 4.34 3.94 1x3sA1 ALA 81 HB3 -0.07 0.02 0.04 -0.04 1.41 1.35 1x3sA1 GLN 82 H 0.02 0.56 0.47 -0.55 8.47 8.97 1x3sA1 GLN 82 HA 0.06 0.14 0.90 -0.75 4.36 4.71 1x3sA1 GLN 82 HB2 0.07 -0.09 0.19 -0.04 2.15 2.29 1x3sA1 GLN 82 HB3 0.10 -0.03 0.05 -0.04 2.02 2.11 1x3sA1 GLN 82 HG2 0.10 0.17 0.07 -0.04 2.40 2.70 1x3sA1 GLN 82 HG3 0.06 0.14 -0.20 -0.04 2.39 2.36 1x3sA1 GLN 82 HE21 0.19 -0.03 0.16 -0.04 6.97 7.25 1x3sA1 GLN 82 HE22 0.18 0.61 0.26 -0.04 7.69 8.69 1x3sA1 GLY 83 H 0.03 0.36 0.41 -0.55 8.43 8.69 1x3sA1 GLY 83 HA2 0.03 0.39 0.85 -0.51 4.01 4.77 1x3sA1 GLY 83 HA3 0.02 -0.06 0.34 -0.51 4.01 3.80 1x3sA1 VAL 84 H 0.01 0.76 0.30 -0.55 8.24 8.77 1x3sA1 VAL 84 HA -0.02 0.17 1.03 -0.75 4.13 4.56 1x3sA1 VAL 84 HB 0.05 0.02 -0.01 -0.04 2.12 2.14 1x3sA1 VAL 84 HG13 0.05 -0.04 -0.26 -0.04 0.97 0.68 1x3sA1 VAL 84 HG23 0.07 -0.00 -0.29 -0.04 0.95 0.69 1x3sA1 ILE 85 H -0.07 0.75 0.34 -0.55 8.25 8.72 1x3sA1 ILE 85 HA -0.09 0.22 0.87 -0.75 4.18 4.43 1x3sA1 ILE 85 HB -0.17 -0.07 0.17 -0.04 1.89 1.78 1x3sA1 ILE 85 HG12 -0.27 0.13 -0.16 -0.04 1.49 1.15 1x3sA1 ILE 85 HG13 -0.18 -0.01 -0.25 -0.04 1.21 0.73 1x3sA1 ILE 85 HG23 -0.24 -0.02 -0.19 -0.04 0.93 0.44 1x3sA1 ILE 85 HD13 -0.73 -0.03 -0.19 -0.04 0.88 -0.11 1x3sA1 LEU 86 H -0.01 0.35 0.15 -0.55 8.37 8.31 1x3sA1 LEU 86 HA -0.13 0.21 0.92 -0.75 4.35 4.59 1x3sA1 LEU 86 HB2 0.08 0.06 0.15 -0.04 1.64 1.89 1x3sA1 LEU 86 HB3 0.02 -0.05 -0.06 -0.04 1.64 1.51 1x3sA1 LEU 86 HG 0.04 -0.03 -0.18 -0.04 1.64 1.44 1x3sA1 LEU 86 HD13 0.09 0.05 -0.10 -0.04 0.93 0.92 1x3sA1 LEU 86 HD23 0.15 -0.01 -0.11 -0.04 0.89 0.88 1x3sA1 VAL 87 H -0.18 0.60 0.37 -0.55 8.24 8.48 1x3sA1 VAL 87 HA -0.04 0.31 0.92 -0.75 4.13 4.57 1x3sA1 VAL 87 HB -0.12 -0.08 -0.03 -0.04 2.12 1.85 1x3sA1 VAL 87 HG13 -0.10 -0.03 -0.26 -0.04 0.97 0.54 1x3sA1 VAL 87 HG23 -0.12 0.03 -0.25 -0.04 0.95 0.56 1x3sA1 TYR 88 H -0.15 0.66 0.43 -0.55 8.29 8.68 1x3sA1 TYR 88 HA 0.00 0.10 0.56 -0.75 4.56 4.47 1x3sA1 TYR 88 HB2 0.11 -0.13 -0.18 -0.04 3.06 2.83 1x3sA1 TYR 88 HB3 0.06 0.16 -0.09 -0.04 2.98 3.07 1x3sA1 TYR 88 HD2 0.10 0.08 -0.29 -0.04 7.15 7.00 1x3sA1 TYR 88 HE2 0.12 0.04 -0.20 -0.04 6.85 6.77 1x3sA1 ASP 89 H 0.19 0.17 0.12 -0.55 8.40 8.32 1x3sA1 ASP 89 HA -0.06 0.24 0.81 -0.75 4.63 4.87 1x3sA1 ASP 89 HB2 0.03 0.05 0.06 -0.04 2.71 2.82 1x3sA1 ASP 89 HB3 0.08 -0.05 0.20 -0.04 2.70 2.90 1x3sA1 VAL 90 H -0.09 0.75 0.19 -0.55 8.24 8.54 1x3sA1 VAL 90 HA 0.18 0.07 0.30 -0.75 4.13 3.92 1x3sA1 VAL 90 HB 0.03 0.09 0.14 -0.04 2.12 2.34 1x3sA1 VAL 90 HG13 -0.11 0.03 -0.13 -0.04 0.97 0.73 1x3sA1 VAL 90 HG23 -0.02 0.03 -0.22 -0.04 0.95 0.69 1x3sA1 THR 91 H 0.03 0.10 -0.42 -0.55 8.28 7.44 1x3sA1 THR 91 HA 0.02 0.04 0.79 -0.75 4.39 4.49 1x3sA1 THR 91 HB 0.02 0.19 0.09 -0.04 4.32 4.58 1x3sA1 THR 91 HG23 0.00 -0.01 -0.20 -0.04 1.22 0.98 1x3sA1 ARG 92 H 0.09 0.56 -0.31 -0.55 8.46 8.25 1x3sA1 ARG 92 HA 0.06 0.19 0.90 -0.75 4.34 4.73 1x3sA1 ARG 92 HB2 0.09 -0.04 0.16 -0.04 1.90 2.07 1x3sA1 ARG 92 HB3 0.07 -0.09 0.07 -0.04 1.80 1.81 1x3sA1 ARG 92 HG2 0.04 0.19 -0.11 -0.04 1.67 1.76 1x3sA1 ARG 92 HG3 0.05 -0.08 -0.38 -0.04 1.67 1.21 1x3sA1 ARG 92 HD2 0.05 -0.02 -0.01 -0.04 3.22 3.19 1x3sA1 ARG 92 HD3 0.04 0.07 -0.05 -0.04 3.22 3.24 1x3sA1 ARG 93 H 0.06 0.30 0.04 -0.55 8.46 8.30 1x3sA1 ARG 93 HA 0.11 0.07 0.34 -0.75 4.34 4.10 1x3sA1 ARG 93 HB2 0.04 0.11 0.04 -0.04 1.90 2.05 1x3sA1 ARG 93 HB3 0.05 0.01 0.11 -0.04 1.80 1.93 1x3sA1 ARG 93 HG2 0.08 -0.01 -0.19 -0.04 1.67 1.50 1x3sA1 ARG 93 HG3 0.13 -0.03 0.03 -0.04 1.67 1.75 1x3sA1 ARG 93 HD2 0.04 0.02 0.00 -0.04 3.22 3.24 1x3sA1 ARG 93 HD3 0.06 0.02 -0.01 -0.04 3.22 3.24 1x3sA1 ASP 94 H 0.07 0.13 -0.19 -0.55 8.40 7.86 1x3sA1 ASP 94 HA 0.05 0.09 0.42 -0.75 4.63 4.45 1x3sA1 ASP 94 HB2 0.05 0.04 0.05 -0.04 2.71 2.81 1x3sA1 ASP 94 HB3 0.04 0.05 0.10 -0.04 2.70 2.85 1x3sA1 THR 95 H 0.11 0.32 -0.23 -0.55 8.28 7.93 1x3sA1 THR 95 HA 0.12 0.07 0.47 -0.75 4.39 4.29 1x3sA1 THR 95 HB 0.14 -0.02 0.19 -0.04 4.32 4.58 1x3sA1 THR 95 HG23 0.09 0.00 0.03 -0.04 1.22 1.30 1x3sA1 PHE 96 H 0.19 0.31 -0.21 -0.55 8.34 8.08 1x3sA1 PHE 96 HA -0.33 0.08 0.50 -0.75 4.62 4.12 1x3sA1 PHE 96 HB2 -0.31 -0.04 0.01 -0.04 3.15 2.76 1x3sA1 PHE 96 HB3 -0.16 0.11 0.17 -0.04 3.06 3.14 1x3sA1 PHE 96 HD2 -1.03 -0.01 -0.07 -0.04 7.28 6.14 1x3sA1 PHE 96 HE2 -0.34 0.03 -0.07 -0.04 7.38 6.96 1x3sA1 PHE 96 HZ -0.14 0.18 -0.14 -0.04 7.32 7.18 1x3sA1 VAL 97 H 0.01 0.52 0.04 -0.55 8.24 8.26 1x3sA1 VAL 97 HA -0.33 0.09 0.46 -0.75 4.13 3.60 1x3sA1 VAL 97 HB -0.00 0.04 0.16 -0.04 2.12 2.28 1x3sA1 VAL 97 HG13 -0.03 -0.00 -0.08 -0.04 0.97 0.82 1x3sA1 VAL 97 HG23 0.03 0.01 0.03 -0.04 0.95 0.98 1x3sA1 LYS 98 H -0.00 0.47 -0.21 -0.55 8.42 8.13 1x3sA1 LYS 98 HA 0.01 0.04 0.48 -0.75 4.32 4.09 1x3sA1 LYS 98 HB2 0.15 0.09 0.12 -0.04 1.87 2.18 1x3sA1 LYS 98 HB3 0.18 -0.08 0.13 -0.04 1.79 1.98 1x3sA1 LYS 98 HG2 0.04 0.07 0.10 -0.04 1.46 1.62 1x3sA1 LYS 98 HG3 0.09 -0.06 0.03 -0.04 1.46 1.47 1x3sA1 LYS 98 HD2 0.00 -0.04 0.09 -0.04 1.69 1.70 1x3sA1 LYS 98 HD3 -0.00 0.02 0.04 -0.04 1.68 1.69 1x3sA1 LYS 98 HE2 0.02 0.01 0.02 -0.04 2.99 2.99 1x3sA1 LYS 98 HE3 0.05 -0.04 0.03 -0.04 2.99 2.99 1x3sA1 LEU 99 H -0.18 0.48 -0.67 -0.55 8.37 7.45 1x3sA1 LEU 99 HA 0.27 -0.03 0.45 -0.75 4.35 4.28 1x3sA1 LEU 99 HB2 -0.47 0.28 0.15 -0.04 1.64 1.56 1x3sA1 LEU 99 HB3 -0.41 0.04 -0.02 -0.04 1.64 1.21 1x3sA1 LEU 99 HG 0.00 0.02 -0.05 -0.04 1.64 1.57 1x3sA1 LEU 99 HD13 0.00 -0.01 -0.03 -0.04 0.93 0.85 1x3sA1 LEU 99 HD23 0.00 0.00 -0.18 -0.04 0.89 0.67 1x3sA1 ASP 100 H -0.07 0.45 -0.38 -0.55 8.40 7.85 1x3sA1 ASP 100 HA 0.10 0.13 0.42 -0.75 4.63 4.53 1x3sA1 ASP 100 HB2 -0.01 0.12 0.15 -0.04 2.71 2.93 1x3sA1 ASP 100 HB3 0.03 -0.01 0.01 -0.04 2.70 2.68 1x3sA1 ASN 101 H 0.00 0.25 -0.17 -0.55 8.53 8.07 1x3sA1 ASN 101 HA -0.07 0.08 0.44 -0.75 4.76 4.45 1x3sA1 ASN 101 HB2 -0.22 0.12 0.14 -0.04 2.88 2.88 1x3sA1 ASN 101 HB3 -0.24 -0.02 0.04 -0.04 2.79 2.53 1x3sA1 ASN 101 HD21 -0.05 0.01 -0.01 -0.04 7.03 6.94 1x3sA1 ASN 101 HD22 -0.07 0.03 0.01 -0.04 7.74 7.66 1x3sA1 TRP 102 H 0.21 0.32 -0.18 -0.55 7.97 7.76 1x3sA1 TRP 102 HA 0.08 0.02 0.40 -0.75 4.62 4.37 1x3sA1 TRP 102 HB2 0.03 0.10 0.12 -0.04 3.23 3.44 1x3sA1 TRP 102 HB3 0.09 0.02 -0.04 -0.04 3.23 3.26 1x3sA1 TRP 102 HD1 0.01 0.15 -0.13 -0.04 7.22 7.21 1x3sA1 TRP 102 HE1 0.04 -0.07 -0.10 -0.04 10.20 10.03 1x3sA1 TRP 102 HE3 0.20 0.06 -0.01 -0.04 7.59 7.80 1x3sA1 TRP 102 HZ2 0.07 0.08 -0.08 -0.04 7.44 7.47 1x3sA1 TRP 102 HZ3 0.20 0.06 -0.03 -0.04 7.13 7.31 1x3sA1 TRP 102 HH2 0.12 0.15 -0.02 -0.04 7.19 7.40 1x3sA1 LEU 103 H 0.19 0.53 -0.24 -0.55 8.37 8.30 1x3sA1 LEU 103 HA 0.14 0.05 0.35 -0.75 4.35 4.14 1x3sA1 LEU 103 HB2 0.10 0.06 0.09 -0.04 1.64 1.85 1x3sA1 LEU 103 HB3 0.02 0.06 0.09 -0.04 1.64 1.76 1x3sA1 LEU 103 HG -0.05 -0.02 -0.12 -0.04 1.64 1.41 1x3sA1 LEU 103 HD13 0.03 0.01 -0.01 -0.04 0.93 0.91 1x3sA1 LEU 103 HD23 -0.52 0.00 -0.05 -0.04 0.89 0.29 1x3sA1 ASN 104 H 0.03 0.41 -0.26 -0.55 8.53 8.16 1x3sA1 ASN 104 HA -0.02 0.05 0.35 -0.75 4.76 4.39 1x3sA1 ASN 104 HB2 -0.04 0.08 0.17 -0.04 2.88 3.04 1x3sA1 ASN 104 HB3 -0.05 -0.05 -0.03 -0.04 2.79 2.62 1x3sA1 ASN 104 HD21 -0.01 -0.06 -0.05 -0.04 7.03 6.86 1x3sA1 ASN 104 HD22 -0.04 -0.08 -0.04 -0.04 7.74 7.54 1x3sA1 GLU 105 H -0.00 0.42 -0.27 -0.55 8.60 8.20 1x3sA1 GLU 105 HA -0.08 0.02 0.39 -0.75 4.29 3.86 1x3sA1 GLU 105 HB2 -0.09 -0.02 0.08 -0.04 2.09 2.02 1x3sA1 GLU 105 HB3 0.09 0.11 0.13 -0.04 1.99 2.28 1x3sA1 GLU 105 HG2 -0.12 0.04 -0.23 -0.04 2.34 1.99 1x3sA1 GLU 105 HG3 0.03 -0.04 -0.01 -0.04 2.34 2.29 1x3sA1 LEU 106 H 0.11 0.60 -0.10 -0.55 8.37 8.43 1x3sA1 LEU 106 HA -0.10 -0.02 0.35 -0.75 4.35 3.83 1x3sA1 LEU 106 HB2 0.29 -0.05 0.06 -0.04 1.64 1.89 1x3sA1 LEU 106 HB3 0.13 0.12 0.12 -0.04 1.64 1.97 1x3sA1 LEU 106 HG 0.12 0.07 -0.20 -0.04 1.64 1.59 1x3sA1 LEU 106 HD13 0.30 -0.02 -0.02 -0.04 0.93 1.16 1x3sA1 LEU 106 HD23 0.15 -0.02 -0.12 -0.04 0.89 0.86 1x3sA1 GLU 107 H 0.00 0.47 -0.41 -0.55 8.60 8.12 1x3sA1 GLU 107 HA 0.01 0.10 0.28 -0.75 4.29 3.93 1x3sA1 GLU 107 HB2 -0.02 0.05 0.08 -0.04 2.09 2.16 1x3sA1 GLU 107 HB3 -0.02 -0.08 0.08 -0.04 1.99 1.93 1x3sA1 GLU 107 HG2 0.02 0.01 -0.03 -0.04 2.34 2.29 1x3sA1 GLU 107 HG3 0.02 0.24 0.02 -0.04 2.34 2.57 1x3sA1 THR 108 H -0.15 0.47 -0.56 -0.55 8.28 7.49 1x3sA1 THR 108 HA -0.19 0.07 0.70 -0.75 4.39 4.22 1x3sA1 THR 108 HB -0.36 -0.11 0.13 -0.04 4.32 3.93 1x3sA1 THR 108 HG23 -0.16 0.08 0.01 -0.04 1.22 1.11 1x3sA1 TYR 109 H -0.05 0.58 -0.37 -0.55 8.29 7.90 1x3sA1 TYR 109 HA -0.05 0.02 0.74 -0.75 4.56 4.53 1x3sA1 TYR 109 HB2 -0.10 0.18 0.23 -0.04 3.06 3.33 1x3sA1 TYR 109 HB3 0.01 -0.06 0.10 -0.04 2.98 2.99 1x3sA1 TYR 109 HD2 -0.37 0.09 -0.01 -0.04 7.15 6.82 1x3sA1 TYR 109 HE2 -0.28 -0.08 -0.06 -0.04 6.85 6.38 1x3sA1 CYS 110 H -0.03 0.22 -0.45 -0.55 8.50 7.69 1x3sA1 CYS 110 HA 0.03 0.30 0.75 -0.75 4.58 4.91 1x3sA1 CYS 110 HB2 -0.01 -0.05 0.13 -0.04 2.97 3.00 1x3sA1 CYS 110 HB3 -0.01 0.13 -0.02 -0.04 2.97 3.03 1x3sA1 THR 111 H 0.05 0.10 -0.23 -0.55 8.28 7.65 1x3sA1 THR 111 HA 0.01 0.02 0.39 -0.75 4.39 4.05 1x3sA1 THR 111 HB 0.04 0.01 0.07 -0.04 4.32 4.40 1x3sA1 THR 111 HG23 0.02 -0.00 -0.09 -0.04 1.22 1.10 1x3sA1 ARG 112 H 0.04 0.14 -0.09 -0.55 8.46 7.99 1x3sA1 ARG 112 HA 0.02 0.18 0.82 -0.75 4.34 4.60 1x3sA1 ARG 112 HB2 0.02 -0.13 0.09 -0.04 1.90 1.85 1x3sA1 ARG 112 HB3 0.02 0.07 0.01 -0.04 1.80 1.86 1x3sA1 ARG 112 HG2 0.04 0.02 0.03 -0.04 1.67 1.72 1x3sA1 ARG 112 HG3 0.04 -0.01 -0.06 -0.04 1.67 1.60 1x3sA1 ARG 112 HD2 0.04 -0.13 -0.01 -0.04 3.22 3.07 1x3sA1 ARG 112 HD3 0.05 0.15 0.02 -0.04 3.22 3.39 1x3sA1 ASN 113 H 0.02 0.14 0.10 -0.55 8.53 8.24 1x3sA1 ASN 113 HA 0.02 0.27 0.89 -0.75 4.76 5.19 1x3sA1 ASN 113 HB2 0.01 0.03 0.18 -0.04 2.88 3.06 1x3sA1 ASN 113 HB3 0.01 0.05 -0.02 -0.04 2.79 2.78 1x3sA1 ASN 113 HD21 0.00 -0.03 -0.01 -0.04 7.03 6.95 1x3sA1 ASN 113 HD22 0.00 0.00 0.01 -0.04 7.74 7.71 1x3sA1 ASP 114 H 0.03 -0.01 -0.11 -0.55 8.40 7.77 1x3sA1 ASP 114 HA 0.03 0.36 1.06 -0.75 4.63 5.33 1x3sA1 ASP 114 HB2 0.04 0.06 0.16 -0.04 2.71 2.92 1x3sA1 ASP 114 HB3 0.02 -0.05 -0.05 -0.04 2.70 2.59 1x3sA1 ILE 115 H 0.05 0.01 -0.20 -0.55 8.25 7.56 1x3sA1 ILE 115 HA 0.06 0.14 0.50 -0.75 4.18 4.13 1x3sA1 ILE 115 HB 0.06 -0.03 -0.08 -0.04 1.89 1.80 1x3sA1 ILE 115 HG12 0.06 0.24 0.06 -0.04 1.49 1.80 1x3sA1 ILE 115 HG13 0.05 -0.22 -0.01 -0.04 1.21 1.00 1x3sA1 ILE 115 HG23 0.06 -0.01 -0.47 -0.04 0.93 0.47 1x3sA1 ILE 115 HD13 0.08 -0.02 -0.01 -0.04 0.88 0.89 1x3sA1 VAL 116 H 0.05 0.54 0.31 -0.55 8.24 8.59 1x3sA1 VAL 116 HA 0.05 0.20 0.77 -0.75 4.13 4.39 1x3sA1 VAL 116 HB 0.04 -0.08 0.27 -0.04 2.12 2.30 1x3sA1 VAL 116 HG13 0.03 -0.00 -0.04 -0.04 0.97 0.91 1x3sA1 VAL 116 HG23 0.06 0.02 -0.05 -0.04 0.95 0.94 1x3sA1 ASN 117 H 0.05 0.33 0.09 -0.55 8.53 8.45 1x3sA1 ASN 117 HA 0.04 0.19 0.76 -0.75 4.76 4.99 1x3sA1 ASN 117 HB2 0.07 0.14 -0.02 -0.04 2.88 3.03 1x3sA1 ASN 117 HB3 0.08 -0.04 -0.01 -0.04 2.79 2.77 1x3sA1 ASN 117 HD21 0.07 -0.04 -0.13 -0.04 7.03 6.88 1x3sA1 ASN 117 HD22 0.06 0.10 -0.05 -0.04 7.74 7.81 1x3sA1 LEU 119 HA 0.16 -0.01 0.41 -0.75 4.35 4.15 1x3sA1 LEU 119 HB2 0.32 0.05 0.05 -0.04 1.64 2.01 1x3sA1 LEU 119 HB3 0.50 0.01 0.20 -0.04 1.64 2.32 1x3sA1 LEU 119 HG 0.65 -0.13 -0.32 -0.04 1.64 1.80 1x3sA1 LEU 119 HD13 0.29 0.04 -0.06 -0.04 0.93 1.16 1x3sA1 LEU 119 HD23 0.43 -0.02 -0.07 -0.04 0.89 1.19 1x3sA1 VAL 120 H 0.06 0.63 0.32 -0.55 8.24 8.70 1x3sA1 VAL 120 HA -0.18 0.44 1.08 -0.75 4.13 4.71 1x3sA1 VAL 120 HB -0.14 -0.09 0.03 -0.04 2.12 1.88 1x3sA1 VAL 120 HG13 -0.19 -0.05 -0.34 -0.04 0.97 0.35 1x3sA1 VAL 120 HG23 -0.18 0.02 -0.23 -0.04 0.95 0.51 1x3sA1 GLY 121 H -0.30 0.53 0.30 -0.55 8.43 8.41 1x3sA1 GLY 121 HA2 -1.44 0.11 0.87 -0.51 4.01 3.04 1x3sA1 GLY 121 HA3 -0.54 -0.02 0.36 -0.51 4.01 3.30 1x3sA1 ASN 122 H -0.37 0.79 0.35 -0.55 8.53 8.76 1x3sA1 ASN 122 HA -0.15 0.20 0.78 -0.75 4.76 4.83 1x3sA1 ASN 122 HB2 -0.14 0.03 -0.04 -0.04 2.88 2.69 1x3sA1 ASN 122 HB3 -0.11 0.25 0.15 -0.04 2.79 3.05 1x3sA1 ASN 122 HD21 0.02 -0.19 0.09 -0.04 7.03 6.91 1x3sA1 ASN 122 HD22 -0.02 0.58 0.28 -0.04 7.74 8.54 1x3sA1 LYS 123 H -0.07 0.05 0.32 -0.55 8.42 8.16 1x3sA1 LYS 123 HA -0.05 -0.11 0.46 -0.75 4.32 3.87 1x3sA1 LYS 123 HB2 -0.03 0.07 0.28 -0.04 1.87 2.15 1x3sA1 LYS 123 HB3 -0.01 0.01 0.24 -0.04 1.79 1.98 1x3sA1 LYS 123 HG2 0.00 -0.10 0.01 -0.04 1.46 1.33 1x3sA1 LYS 123 HG3 -0.02 0.12 -0.24 -0.04 1.46 1.27 1x3sA1 LYS 123 HD2 0.02 -0.02 0.01 -0.04 1.69 1.66 1x3sA1 LYS 123 HD3 0.03 -0.01 0.02 -0.04 1.68 1.68 1x3sA1 LYS 123 HE2 0.05 -0.11 -0.17 -0.04 2.99 2.72 1x3sA1 LYS 123 HE3 0.02 0.02 -0.02 -0.04 2.99 2.98 1x3sA1 ILE 124 H -0.08 0.45 0.11 -0.55 8.25 8.18 1x3sA1 ILE 124 HA -0.04 0.14 0.32 -0.75 4.18 3.84 1x3sA1 ILE 124 HB -0.04 0.04 0.05 -0.04 1.89 1.89 1x3sA1 ILE 124 HG12 -0.08 0.03 -0.41 -0.04 1.49 0.99 1x3sA1 ILE 124 HG13 -0.06 0.01 -0.33 -0.04 1.21 0.79 1x3sA1 ILE 124 HG23 -0.08 0.03 -0.04 -0.04 0.93 0.80 1x3sA1 ILE 124 HD13 -0.07 -0.00 -0.25 -0.04 0.88 0.52 1x3sA1 ASP 125 H -0.06 -0.13 -0.39 -0.55 8.40 7.26 1x3sA1 ASP 125 HA -0.05 0.15 0.52 -0.75 4.63 4.50 1x3sA1 ASP 125 HB2 -0.07 0.09 0.03 -0.04 2.71 2.71 1x3sA1 ASP 125 HB3 -0.09 -0.11 0.04 -0.04 2.70 2.51 1x3sA1 LYS 126 H -0.03 0.33 -0.26 -0.55 8.42 7.90 1x3sA1 LYS 126 HA -0.02 0.06 0.46 -0.75 4.32 4.07 1x3sA1 LYS 126 HB2 -0.01 0.12 0.10 -0.04 1.87 2.04 1x3sA1 LYS 126 HB3 -0.00 0.15 0.04 -0.04 1.79 1.94 1x3sA1 LYS 126 HG2 -0.00 0.01 0.01 -0.04 1.46 1.43 1x3sA1 LYS 126 HG3 -0.02 -0.18 0.03 -0.04 1.46 1.25 1x3sA1 LYS 126 HD2 0.02 -0.07 0.03 -0.04 1.69 1.63 1x3sA1 LYS 126 HD3 0.01 0.01 0.04 -0.04 1.68 1.70 1x3sA1 LYS 126 HE2 0.02 0.08 0.02 -0.04 2.99 3.07 1x3sA1 LYS 126 HE3 0.03 -0.01 0.01 -0.04 2.99 2.97 1x3sA1 GLU 127 H -0.00 0.06 0.15 -0.55 8.60 8.26 1x3sA1 GLU 127 HA -0.00 0.11 0.58 -0.75 4.29 4.21 1x3sA1 GLU 127 HB2 0.00 -0.01 0.11 -0.04 2.09 2.15 1x3sA1 GLU 127 HB3 0.00 -0.01 0.10 -0.04 1.99 2.04 1x3sA1 GLU 127 HG2 -0.00 0.02 0.06 -0.04 2.34 2.37 1x3sA1 GLU 127 HG3 -0.01 0.02 0.05 -0.04 2.34 2.36 1x3sA1 ASN 128 H 0.00 0.11 0.15 -0.55 8.53 8.24 1x3sA1 ASN 128 HA 0.00 0.05 0.34 -0.75 4.76 4.40 1x3sA1 ASN 128 HB2 0.01 0.14 -0.04 -0.04 2.88 2.94 1x3sA1 ASN 128 HB3 0.01 0.03 0.14 -0.04 2.79 2.92 1x3sA1 ASN 128 HD21 0.01 0.01 -0.06 -0.04 7.03 6.94 1x3sA1 ASN 128 HD22 0.01 0.05 -0.18 -0.04 7.74 7.58 1x3sA1 ARG 129 H 0.00 0.03 -0.09 -0.55 8.46 7.85 1x3sA1 ARG 129 HA 0.01 0.00 0.29 -0.75 4.34 3.89 1x3sA1 ARG 129 HB2 -0.00 0.08 0.00 -0.04 1.90 1.94 1x3sA1 ARG 129 HB3 -0.00 -0.05 0.04 -0.04 1.80 1.75 1x3sA1 ARG 129 HG2 -0.00 -0.06 -0.46 -0.04 1.67 1.10 1x3sA1 ARG 129 HG3 0.00 0.04 -0.02 -0.04 1.67 1.65 1x3sA1 ARG 129 HD2 -0.00 -0.02 -0.10 -0.04 3.22 3.06 1x3sA1 ARG 129 HD3 -0.00 -0.07 -0.16 -0.04 3.22 2.94 1x3sA1 GLU 130 H 0.02 0.58 0.49 -0.55 8.60 9.14 1x3sA1 GLU 130 HA 0.00 0.23 0.95 -0.75 4.29 4.71 1x3sA1 GLU 130 HB2 0.03 -0.10 -0.18 -0.04 2.09 1.79 1x3sA1 GLU 130 HB3 0.02 -0.10 0.03 -0.04 1.99 1.89 1x3sA1 GLU 130 HG2 0.02 0.02 0.01 -0.04 2.34 2.35 1x3sA1 GLU 130 HG3 0.02 0.31 -0.12 -0.04 2.34 2.51 1x3sA1 VAL 131 H -0.00 0.50 0.24 -0.55 8.24 8.43 1x3sA1 VAL 131 HA -0.13 0.15 0.96 -0.75 4.13 4.36 1x3sA1 VAL 131 HB -0.01 -0.04 0.11 -0.04 2.12 2.13 1x3sA1 VAL 131 HG13 -0.84 0.04 -0.13 -0.04 0.97 -0.01 1x3sA1 VAL 131 HG23 -0.11 -0.00 -0.19 -0.04 0.95 0.61 1x3sA1 ASP 132 H -0.08 0.15 0.09 -0.55 8.40 8.01 1x3sA1 ASP 132 HA -0.01 0.26 0.74 -0.75 4.63 4.87 1x3sA1 ASP 132 HB2 -0.00 -0.05 0.15 -0.04 2.71 2.77 1x3sA1 ASP 132 HB3 -0.02 0.12 0.04 -0.04 2.70 2.80 1x3sA1 ARG 133 H 0.03 0.21 0.16 -0.55 8.46 8.31 1x3sA1 ARG 133 HA 0.20 0.11 0.36 -0.75 4.34 4.25 1x3sA1 ARG 133 HB2 0.09 0.05 0.15 -0.04 1.90 2.14 1x3sA1 ARG 133 HB3 0.08 0.00 0.12 -0.04 1.80 1.96 1x3sA1 ARG 133 HG2 0.25 0.02 -0.16 -0.04 1.67 1.73 1x3sA1 ARG 133 HG3 0.37 -0.00 0.04 -0.04 1.67 2.03 1x3sA1 ARG 133 HD2 0.07 -0.00 0.02 -0.04 3.22 3.26 1x3sA1 ARG 133 HD3 0.09 0.03 -0.02 -0.04 3.22 3.28 1x3sA1 ASN 134 H 0.01 0.09 -0.17 -0.55 8.53 7.92 1x3sA1 ASN 134 HA -0.01 0.12 0.30 -0.75 4.76 4.42 1x3sA1 ASN 134 HB2 -0.01 -0.03 -0.00 -0.04 2.88 2.80 1x3sA1 ASN 134 HB3 -0.01 0.08 -0.01 -0.04 2.79 2.80 1x3sA1 ASN 134 HD21 0.01 0.04 -0.00 -0.04 7.03 7.04 1x3sA1 ASN 134 HD22 0.00 0.02 -0.01 -0.04 7.74 7.71 1x3sA1 GLU 135 H -0.06 0.13 -0.36 -0.55 8.60 7.77 1x3sA1 GLU 135 HA -0.01 0.11 0.53 -0.75 4.29 4.17 1x3sA1 GLU 135 HB2 -0.08 -0.07 0.07 -0.04 2.09 1.97 1x3sA1 GLU 135 HB3 -0.28 0.07 0.03 -0.04 1.99 1.78 1x3sA1 GLU 135 HG2 -0.05 0.03 -0.13 -0.04 2.34 2.15 1x3sA1 GLU 135 HG3 0.06 0.03 0.04 -0.04 2.34 2.43 1x3sA1 GLY 136 H -0.14 0.34 -0.18 -0.55 8.43 7.90 1x3sA1 GLY 136 HA2 0.05 0.05 0.45 -0.51 4.01 4.05 1x3sA1 GLY 136 HA3 -0.01 0.03 0.22 -0.51 4.01 3.73 1x3sA1 LEU 137 H -0.44 0.56 -0.08 -0.55 8.37 7.87 1x3sA1 LEU 137 HA -0.87 0.08 0.38 -0.75 4.35 3.19 1x3sA1 LEU 137 HB2 -0.17 -0.02 0.05 -0.04 1.64 1.46 1x3sA1 LEU 137 HB3 -0.12 0.01 0.12 -0.04 1.64 1.60 1x3sA1 LEU 137 HG -0.06 0.01 -0.22 -0.04 1.64 1.33 1x3sA1 LEU 137 HD13 0.08 0.01 -0.00 -0.04 0.93 0.97 1x3sA1 LEU 137 HD23 0.03 -0.01 -0.04 -0.04 0.89 0.82 1x3sA1 LYS 138 H -0.08 0.52 -0.23 -0.55 8.42 8.07 1x3sA1 LYS 138 HA -0.03 0.02 0.37 -0.75 4.32 3.92 1x3sA1 LYS 138 HB2 0.04 0.07 0.16 -0.04 1.87 2.09 1x3sA1 LYS 138 HB3 0.02 -0.02 -0.02 -0.04 1.79 1.72 1x3sA1 LYS 138 HG2 -0.01 -0.03 0.02 -0.04 1.46 1.41 1x3sA1 LYS 138 HG3 -0.02 0.10 0.08 -0.04 1.46 1.58 1x3sA1 LYS 138 HD2 0.01 -0.05 -0.05 -0.04 1.69 1.56 1x3sA1 LYS 138 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.63 1x3sA1 LYS 138 HE2 -0.00 0.01 -0.03 -0.04 2.99 2.93 1x3sA1 LYS 138 HE3 -0.00 -0.04 -0.06 -0.04 2.99 2.85 1x3sA1 PHE 139 H 0.19 0.39 -0.26 -0.55 8.34 8.11 1x3sA1 PHE 139 HA 0.05 0.01 0.46 -0.75 4.62 4.39 1x3sA1 PHE 139 HB2 0.14 -0.04 0.09 -0.04 3.15 3.31 1x3sA1 PHE 139 HB3 0.12 0.09 0.13 -0.04 3.06 3.35 1x3sA1 PHE 139 HD2 -0.00 0.02 -0.16 -0.04 7.28 7.10 1x3sA1 PHE 139 HE2 -0.11 -0.00 -0.10 -0.04 7.38 7.14 1x3sA1 PHE 139 HZ -0.27 -0.00 -0.20 -0.04 7.32 6.81 1x3sA1 ALA 140 H 0.09 0.51 -0.14 -0.55 8.40 8.31 1x3sA1 ALA 140 HA 0.18 0.07 0.27 -0.75 4.34 4.10 1x3sA1 ALA 140 HB3 0.09 0.03 0.00 -0.04 1.41 1.50 1x3sA1 ARG 141 H -0.03 0.58 -0.16 -0.55 8.46 8.30 1x3sA1 ARG 141 HA -0.01 0.04 0.31 -0.75 4.34 3.93 1x3sA1 ARG 141 HB2 -0.04 0.02 0.10 -0.04 1.90 1.95 1x3sA1 ARG 141 HB3 -0.03 -0.05 0.01 -0.04 1.80 1.70 1x3sA1 ARG 141 HG2 -0.01 0.09 0.03 -0.04 1.67 1.75 1x3sA1 ARG 141 HG3 -0.01 -0.10 -0.03 -0.04 1.67 1.49 1x3sA1 ARG 141 HD2 0.01 -0.03 -0.01 -0.04 3.22 3.15 1x3sA1 ARG 141 HD3 0.02 0.06 -0.05 -0.04 3.22 3.21 1x3sA1 LYS 142 H -0.13 0.57 -0.15 -0.55 8.42 8.15 1x3sA1 LYS 142 HA -0.19 -0.04 0.38 -0.75 4.32 3.72 1x3sA1 LYS 142 HB2 -0.20 -0.02 0.14 -0.04 1.87 1.75 1x3sA1 LYS 142 HB3 -0.47 0.12 0.15 -0.04 1.79 1.55 1x3sA1 LYS 142 HG2 -0.76 0.03 -0.11 -0.04 1.46 0.58 1x3sA1 LYS 142 HG3 -0.28 -0.05 0.07 -0.04 1.46 1.16 1x3sA1 LYS 142 HD2 -0.15 -0.03 -0.01 -0.04 1.69 1.46 1x3sA1 LYS 142 HD3 -0.27 -0.02 -0.02 -0.04 1.68 1.33 1x3sA1 LYS 142 HE2 -0.14 0.00 -0.02 -0.04 2.99 2.79 1x3sA1 LYS 142 HE3 -0.13 -0.00 0.00 -0.04 2.99 2.82 1x3sA1 HIS 143 H -0.18 0.41 -0.51 -0.55 8.41 7.58 1x3sA1 HIS 143 HA -0.12 0.09 0.71 -0.75 4.63 4.55 1x3sA1 HIS 143 HB2 -0.24 0.11 0.04 -0.04 3.26 3.13 1x3sA1 HIS 143 HB3 -0.13 -0.04 0.13 -0.04 3.20 3.12 1x3sA1 HIS 143 HD2 -1.73 0.14 -0.01 -0.04 6.97 5.33 1x3sA1 HIS 143 HE1 -0.16 -0.05 -0.06 -0.04 7.75 7.43 1x3sA1 SER 144 H -0.04 0.41 -0.38 -0.55 8.46 7.90 1x3sA1 SER 144 HA 0.01 -0.02 0.24 -0.75 4.49 3.97 1x3sA1 SER 144 HB2 0.02 0.15 -0.10 -0.04 3.95 3.98 1x3sA1 SER 144 HB3 0.02 -0.05 0.11 -0.04 3.93 3.96 1x3sA1 LEU 146 HA 0.09 -0.16 0.21 -0.75 4.35 3.74 1x3sA1 LEU 146 HB2 0.04 0.05 -0.13 -0.04 1.64 1.55 1x3sA1 LEU 146 HB3 0.04 -0.15 -0.04 -0.04 1.64 1.44 1x3sA1 LEU 146 HG 0.04 0.14 0.14 -0.04 1.64 1.92 1x3sA1 LEU 146 HD13 0.01 -0.03 -0.14 -0.04 0.93 0.72 1x3sA1 LEU 146 HD23 0.04 -0.03 -0.02 -0.04 0.89 0.84 1x3sA1 PHE 147 H 0.15 0.09 0.13 -0.55 8.34 8.17 1x3sA1 PHE 147 HA 0.05 0.54 0.99 -0.75 4.62 5.45 1x3sA1 PHE 147 HB2 0.10 0.10 -0.17 -0.04 3.15 3.14 1x3sA1 PHE 147 HB3 0.06 -0.10 0.02 -0.04 3.06 2.99 1x3sA1 PHE 147 HD2 0.11 0.10 -0.11 -0.04 7.28 7.34 1x3sA1 PHE 147 HE2 0.17 -0.08 -0.14 -0.04 7.38 7.30 1x3sA1 PHE 147 HZ 0.10 -0.10 -0.06 -0.04 7.32 7.22 1x3sA1 ILE 148 H -0.46 0.74 0.37 -0.55 8.25 8.35 1x3sA1 ILE 148 HA -0.43 0.09 0.76 -0.75 4.18 3.85 1x3sA1 ILE 148 HB -0.22 0.03 -0.05 -0.04 1.89 1.62 1x3sA1 ILE 148 HG12 -0.11 0.10 -0.59 -0.04 1.49 0.84 1x3sA1 ILE 148 HG13 -0.12 -0.03 -0.26 -0.04 1.21 0.76 1x3sA1 ILE 148 HG23 -0.18 -0.03 -0.27 -0.04 0.93 0.41 1x3sA1 ILE 148 HD13 -0.09 -0.02 0.03 -0.04 0.88 0.76 1x3sA1 GLU 149 H -0.36 0.16 0.17 -0.55 8.60 8.02 1x3sA1 GLU 149 HA -0.32 0.19 1.02 -0.75 4.29 4.42 1x3sA1 GLU 149 HB2 -0.15 -0.03 0.12 -0.04 2.09 2.00 1x3sA1 GLU 149 HB3 -0.12 -0.01 0.04 -0.04 1.99 1.86 1x3sA1 GLU 149 HG2 -0.12 0.04 0.11 -0.04 2.34 2.32 1x3sA1 GLU 149 HG3 -0.14 -0.01 -0.03 -0.04 2.34 2.13 1x3sA1 ALA 150 H -0.18 0.70 0.32 -0.55 8.40 8.70 1x3sA1 ALA 150 HA -0.10 0.25 0.71 -0.75 4.34 4.45 1x3sA1 ALA 150 HB3 -0.11 0.01 -0.26 -0.04 1.41 1.01 1x3sA1 SER 151 H -0.07 0.76 0.10 -0.55 8.46 8.71 1x3sA1 SER 151 HA -0.07 -0.09 0.73 -0.75 4.49 4.30 1x3sA1 SER 151 HB2 -0.08 0.02 0.06 -0.04 3.95 3.91 1x3sA1 SER 151 HB3 -0.08 0.06 0.08 -0.04 3.93 3.94 1x3sA1 ALA 152 H -0.02 0.14 0.07 -0.55 8.40 8.04 1x3sA1 ALA 152 HA 0.03 0.19 0.43 -0.75 4.34 4.23 1x3sA1 ALA 152 HB3 0.14 0.06 -0.11 -0.04 1.41 1.46 1x3sA1 LYS 153 H -0.22 -0.08 -0.21 -0.55 8.42 7.35 1x3sA1 LYS 153 HA -1.21 0.17 0.36 -0.75 4.32 2.88 1x3sA1 LYS 153 HB2 -0.87 -0.02 0.04 -0.04 1.87 0.98 1x3sA1 LYS 153 HB3 -0.38 -0.10 0.05 -0.04 1.79 1.32 1x3sA1 LYS 153 HG2 -0.42 0.06 -0.19 -0.04 1.46 0.87 1x3sA1 LYS 153 HG3 -1.23 0.04 -0.01 -0.04 1.46 0.21 1x3sA1 LYS 153 HD2 -0.27 -0.01 -0.04 -0.04 1.69 1.33 1x3sA1 LYS 153 HD3 -0.21 -0.04 -0.06 -0.04 1.68 1.33 1x3sA1 LYS 153 HE2 -0.11 0.03 -0.05 -0.04 2.99 2.82 1x3sA1 LYS 153 HE3 -0.03 0.02 -0.04 -0.04 2.99 2.90 1x3sA1 THR 154 H -0.17 -0.09 -0.20 -0.55 8.28 7.27 1x3sA1 THR 154 HA -0.12 0.35 0.88 -0.75 4.39 4.75 1x3sA1 THR 154 HB -0.07 0.08 0.17 -0.04 4.32 4.46 1x3sA1 THR 154 HG23 -0.12 0.01 -0.09 -0.04 1.22 0.98 1x3sA1 CYS 155 H -0.08 0.20 -0.41 -0.55 8.50 7.66 1x3sA1 CYS 155 HA -0.01 0.07 0.30 -0.75 4.58 4.19 1x3sA1 CYS 155 HB2 -0.02 0.21 0.02 -0.04 2.97 3.14 1x3sA1 CYS 155 HB3 -0.00 -0.09 0.04 -0.04 2.97 2.87 1x3sA1 ASP 156 H -0.05 0.11 -0.52 -0.55 8.40 7.40 1x3sA1 ASP 156 HA -0.03 0.08 0.38 -0.75 4.63 4.30 1x3sA1 ASP 156 HB2 -0.06 -0.24 0.01 -0.04 2.71 2.38 1x3sA1 ASP 156 HB3 -0.05 0.11 -0.04 -0.04 2.70 2.68 1x3sA1 GLY 157 H -0.03 0.15 0.22 -0.55 8.43 8.22 1x3sA1 GLY 157 HA2 -0.05 0.01 0.40 -0.51 4.01 3.86 1x3sA1 GLY 157 HA3 -0.08 0.28 0.36 -0.51 4.01 4.06 1x3sA1 VAL 158 H -0.00 0.53 -0.46 -0.55 8.24 7.75 1x3sA1 VAL 158 HA 0.01 0.06 0.22 -0.75 4.13 3.66 1x3sA1 VAL 158 HB 0.08 0.05 0.07 -0.04 2.12 2.28 1x3sA1 VAL 158 HG13 0.20 -0.00 -0.12 -0.04 0.97 1.01 1x3sA1 VAL 158 HG23 0.02 0.02 -0.18 -0.04 0.95 0.77 1x3sA1 GLN 159 H 0.07 0.17 -0.03 -0.55 8.47 8.13 1x3sA1 GLN 159 HA 0.19 0.13 0.38 -0.75 4.36 4.31 1x3sA1 GLN 159 HB2 0.10 0.07 0.10 -0.04 2.15 2.37 1x3sA1 GLN 159 HB3 0.06 -0.05 0.05 -0.04 2.02 2.04 1x3sA1 GLN 159 HG2 0.07 0.03 -0.01 -0.04 2.40 2.44 1x3sA1 GLN 159 HG3 0.10 -0.04 -0.11 -0.04 2.39 2.29 1x3sA1 GLN 159 HE21 0.16 0.07 0.01 -0.04 6.97 7.17 1x3sA1 GLN 159 HE22 0.12 -0.02 0.01 -0.04 7.69 7.76 1x3sA1 CYS 160 H 0.01 0.03 -0.38 -0.55 8.50 7.62 1x3sA1 CYS 160 HA 0.01 0.04 0.40 -0.75 4.58 4.27 1x3sA1 CYS 160 HB2 -0.04 0.05 0.05 -0.04 2.97 2.99 1x3sA1 CYS 160 HB3 -0.03 0.06 -0.01 -0.04 2.97 2.95 1x3sA1 ALA 161 H -0.06 0.46 -0.24 -0.55 8.40 8.01 1x3sA1 ALA 161 HA -0.15 0.07 0.28 -0.75 4.34 3.78 1x3sA1 ALA 161 HB3 -0.27 0.02 -0.02 -0.04 1.41 1.10 1x3sA1 PHE 162 H -0.02 0.36 -0.22 -0.55 8.34 7.91 1x3sA1 PHE 162 HA -0.24 0.12 0.50 -0.75 4.62 4.25 1x3sA1 PHE 162 HB2 -0.67 0.06 0.09 -0.04 3.15 2.59 1x3sA1 PHE 162 HB3 -0.59 -0.01 -0.06 -0.04 3.06 2.36 1x3sA1 PHE 162 HD2 -0.48 0.11 -0.06 -0.04 7.28 6.81 1x3sA1 PHE 162 HE2 -0.19 -0.01 -0.17 -0.04 7.38 6.97 1x3sA1 PHE 162 HZ -0.13 -0.07 -0.20 -0.04 7.32 6.88 1x3sA1 GLU 163 H 0.05 0.62 0.01 -0.55 8.60 8.73 1x3sA1 GLU 163 HA 0.05 0.04 0.34 -0.75 4.29 3.96 1x3sA1 GLU 163 HB2 0.03 -0.02 0.11 -0.04 2.09 2.17 1x3sA1 GLU 163 HB3 0.03 -0.04 -0.03 -0.04 1.99 1.90 1x3sA1 GLU 163 HG2 0.08 -0.00 -0.01 -0.04 2.34 2.37 1x3sA1 GLU 163 HG3 0.11 0.12 0.06 -0.04 2.34 2.59 1x3sA1 GLU 164 H -0.02 0.74 -0.08 -0.55 8.60 8.69 1x3sA1 GLU 164 HA -0.00 -0.02 0.38 -0.75 4.29 3.89 1x3sA1 GLU 164 HB2 -0.04 0.15 0.03 -0.04 2.09 2.19 1x3sA1 GLU 164 HB3 -0.01 0.01 -0.02 -0.04 1.99 1.93 1x3sA1 GLU 164 HG2 -0.00 -0.05 0.01 -0.04 2.34 2.26 1x3sA1 GLU 164 HG3 -0.01 -0.05 0.08 -0.04 2.34 2.31 1x3sA1 LEU 165 H -0.05 0.32 -0.43 -0.55 8.37 7.65 1x3sA1 LEU 165 HA -0.02 0.10 0.42 -0.75 4.35 4.10 1x3sA1 LEU 165 HB2 -0.10 0.09 0.03 -0.04 1.64 1.61 1x3sA1 LEU 165 HB3 -0.09 0.07 0.11 -0.04 1.64 1.69 1x3sA1 LEU 165 HG -0.01 -0.04 -0.32 -0.04 1.64 1.23 1x3sA1 LEU 165 HD13 -0.01 0.01 -0.02 -0.04 0.93 0.87 1x3sA1 LEU 165 HD23 -0.10 -0.04 -0.19 -0.04 0.89 0.53 1x3sA1 VAL 166 H 0.00 0.53 -0.13 -0.55 8.24 8.09 1x3sA1 VAL 166 HA -0.00 0.03 0.38 -0.75 4.13 3.79 1x3sA1 VAL 166 HB 0.02 0.07 0.09 -0.04 2.12 2.26 1x3sA1 VAL 166 HG13 -0.04 -0.02 -0.16 -0.04 0.97 0.72 1x3sA1 VAL 166 HG23 0.05 0.01 -0.05 -0.04 0.95 0.92 1x3sA1 GLU 167 H -0.00 0.63 -0.18 -0.55 8.60 8.50 1x3sA1 GLU 167 HA -0.02 -0.02 0.28 -0.75 4.29 3.78 1x3sA1 GLU 167 HB2 0.01 0.14 0.13 -0.04 2.09 2.32 1x3sA1 GLU 167 HB3 0.01 -0.04 -0.04 -0.04 1.99 1.88 1x3sA1 GLU 167 HG2 -0.00 -0.13 -0.03 -0.04 2.34 2.14 1x3sA1 GLU 167 HG3 0.00 0.21 0.05 -0.04 2.34 2.56 1x3sA1 LYS 168 H 0.01 0.48 -0.26 -0.55 8.42 8.10 1x3sA1 LYS 168 HA 0.04 -0.01 0.40 -0.75 4.32 3.99 1x3sA1 LYS 168 HB2 0.03 -0.04 0.10 -0.04 1.87 1.91 1x3sA1 LYS 168 HB3 0.03 0.13 0.13 -0.04 1.79 2.04 1x3sA1 LYS 168 HG2 0.05 0.05 -0.15 -0.04 1.46 1.37 1x3sA1 LYS 168 HG3 0.04 -0.07 0.03 -0.04 1.46 1.42 1x3sA1 LYS 168 HD2 0.03 -0.09 0.01 -0.04 1.69 1.60 1x3sA1 LYS 168 HD3 0.03 0.07 0.02 -0.04 1.68 1.76 1x3sA1 LYS 168 HE2 0.04 0.05 0.02 -0.04 2.99 3.06 1x3sA1 LYS 168 HE3 0.04 -0.07 -0.00 -0.04 2.99 2.92 1x3sA1 ILE 169 H 0.03 0.49 -0.14 -0.55 8.25 8.08 1x3sA1 ILE 169 HA 0.11 0.08 0.41 -0.75 4.18 4.03 1x3sA1 ILE 169 HB 0.01 0.01 0.09 -0.04 1.89 1.96 1x3sA1 ILE 169 HG12 0.07 0.11 0.04 -0.04 1.49 1.66 1x3sA1 ILE 169 HG13 0.04 0.20 0.06 -0.04 1.21 1.46 1x3sA1 ILE 169 HG23 0.12 -0.02 -0.19 -0.04 0.93 0.80 1x3sA1 ILE 169 HD13 0.03 -0.07 -0.20 -0.04 0.88 0.60 1x3sA1 ILE 170 H -0.03 0.58 -0.20 -0.55 8.25 8.04 1x3sA1 ILE 170 HA -0.35 -0.00 0.22 -0.75 4.18 3.30 1x3sA1 ILE 170 HB -0.09 0.11 0.09 -0.04 1.89 1.96 1x3sA1 ILE 170 HG12 -0.21 0.16 -0.02 -0.04 1.49 1.38 1x3sA1 ILE 170 HG13 -0.27 -0.06 -0.09 -0.04 1.21 0.74 1x3sA1 ILE 170 HG23 -0.22 -0.02 -0.08 -0.04 0.93 0.56 1x3sA1 ILE 170 HD13 -0.90 -0.02 -0.14 -0.04 0.88 -0.22 1x3sA1 GLN 171 H 0.08 0.39 -0.38 -0.55 8.47 8.02 1x3sA1 GLN 171 HA 0.15 0.00 0.46 -0.75 4.36 4.22 1x3sA1 GLN 171 HB2 0.07 0.11 0.11 -0.04 2.15 2.39 1x3sA1 GLN 171 HB3 0.07 -0.11 0.17 -0.04 2.02 2.11 1x3sA1 GLN 171 HG2 0.06 -0.09 -0.00 -0.04 2.40 2.32 1x3sA1 GLN 171 HG3 0.05 0.10 0.02 -0.04 2.39 2.52 1x3sA1 GLN 171 HE21 0.02 -0.09 -0.05 -0.04 6.97 6.81 1x3sA1 GLN 171 HE22 0.03 -0.03 -0.03 -0.04 7.69 7.62 1x3sA1 THR 172 H 0.25 0.54 -0.77 -0.55 8.28 7.75 1x3sA1 THR 172 HA 0.08 0.05 0.77 -0.75 4.39 4.53 1x3sA1 THR 172 HB 0.16 0.07 0.28 -0.04 4.32 4.79 1x3sA1 THR 172 HG23 0.06 -0.01 0.09 -0.04 1.22 1.31 1x3sA1 PRO 173 HA -0.45 0.09 0.44 -0.51 4.44 4.02 1x3sA1 PRO 173 HB2 -0.12 -0.06 0.08 -0.04 2.28 2.14 1x3sA1 PRO 173 HB3 -0.21 0.00 0.07 -0.04 2.02 1.84 1x3sA1 PRO 173 HG2 0.03 -0.01 0.05 -0.04 2.03 2.06 1x3sA1 PRO 173 HG3 0.14 0.12 0.06 -0.04 2.03 2.31 1x3sA1 PRO 173 HD2 0.03 0.03 0.10 -0.04 3.68 3.80 1x3sA1 PRO 173 HD3 0.11 0.39 -0.62 -0.04 3.65 3.48 1x3sA1 GLY 174 H -0.11 0.13 -0.09 -0.55 8.43 7.81 1x3sA1 GLY 174 HA2 -0.20 0.06 0.45 -0.51 4.01 3.81 1x3sA1 GLY 174 HA3 -0.10 0.00 0.32 -0.51 4.01 3.72 1x3sA1 LEU 175 H -0.05 0.50 -0.39 -0.55 8.37 7.88 1x3sA1 LEU 175 HA 0.03 0.00 0.45 -0.75 4.35 4.08 1x3sA1 LEU 175 HB2 0.09 -0.08 0.14 -0.04 1.64 1.75 1x3sA1 LEU 175 HB3 0.24 0.21 0.16 -0.04 1.64 2.22 1x3sA1 LEU 175 HG 0.16 -0.07 -0.00 -0.04 1.64 1.68 1x3sA1 LEU 175 HD13 0.07 -0.03 0.05 -0.04 0.93 0.98 1x3sA1 LEU 175 HD23 0.11 0.09 0.15 -0.04 0.89 1.20 1x3sA1 TRP 176 H -0.40 0.26 -0.09 -0.55 7.97 7.19 1x3sA1 TRP 176 HA 0.03 0.24 1.01 -0.75 4.62 5.14 1x3sA1 TRP 176 HB2 0.03 -0.08 -0.00 -0.04 3.23 3.13 1x3sA1 TRP 176 HB3 0.03 -0.00 -0.20 -0.04 3.23 3.01 1x3sA1 TRP 176 HD1 0.02 0.20 -0.16 -0.04 7.22 7.25 1x3sA1 TRP 176 HE1 0.02 0.41 0.02 -0.04 10.20 10.60 1x3sA1 TRP 176 HE3 0.02 -0.03 -0.30 -0.04 7.59 7.24 1x3sA1 TRP 176 HZ2 0.02 0.02 0.02 -0.04 7.44 7.45 1x3sA1 TRP 176 HZ3 0.02 0.00 -0.05 -0.04 7.13 7.06 1x3sA1 TRP 176 HH2 0.02 -0.05 -0.02 -0.04 7.19 7.10 1x3sA1 GLU 177 H -0.69 0.35 0.11 -0.55 8.60 7.82 1x3sA1 GLU 177 HA -0.55 -0.07 0.42 -0.75 4.29 3.34 1x3sA1 GLU 177 HB2 -0.33 0.02 0.10 -0.04 2.09 1.85 1x3sA1 GLU 177 HB3 -0.28 0.00 -0.05 -0.04 1.99 1.62 1x3sA1 GLU 177 HG2 -0.78 0.40 -0.04 -0.04 2.34 1.88 1x3sA1 GLU 177 HG3 -0.44 -0.10 -0.04 -0.04 2.34 1.73 1x3sA1 SER 178 H -0.01 0.03 0.14 -0.55 8.46 8.08 1x3sA1 SER 178 HA 0.02 0.24 0.60 -0.75 4.49 4.59 1x3sA1 SER 178 HB2 0.05 -0.04 0.10 -0.04 3.95 4.02 1x3sA1 SER 178 HB3 0.10 0.10 0.07 -0.04 3.93 4.16