============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. TYR 21 0.840 -7.885 -9.950 -13.375 -99.200 -91.000 TRP 26 1.040 -22.063 -4.719 -18.541 -99.200 -91.000 TRP6 26 1.020 -22.227 -3.914 -20.767 -99.200 -91.000 HIS 30 0.900 -25.493 -6.292 -19.545 -99.200 -91.000 TYR 51 0.840 -12.514 -16.478 -4.842 -99.200 -91.000 TRP 86 1.040 -20.122 -24.908 -2.654 -99.200 -91.000 TRP6 86 1.020 -18.838 -25.603 -4.482 -99.200 -91.000 HIS 90 0.900 -7.931 -26.684 -1.496 -99.200 -91.000 TYR 97 0.840 -14.751 -16.046 1.470 -99.200 -91.000 PHE 107 1.000 -19.765 -3.217 -4.135 -99.200 -91.000 TYR 112 0.840 -21.228 -12.155 -4.016 -99.200 -91.000 TRP 114 1.040 -22.762 -20.937 -13.062 -99.200 -91.000 TRP6 114 1.020 -24.417 -21.947 -14.464 -99.200 -91.000 TYR 122 0.840 -20.767 -7.149 -22.915 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hstB1 SER 0 HA -0.00 -0.05 0.25 -0.75 4.49 3.93 3hstB1 SER 0 HB2 0.01 -0.05 -0.02 -0.04 3.95 3.85 3hstB1 SER 0 HB3 0.00 0.02 0.05 -0.04 3.93 3.96 3hstB1 VAL 1 H 0.01 0.08 0.17 -0.55 8.24 7.95 3hstB1 VAL 1 HA 0.01 0.05 0.59 -0.75 4.13 4.03 3hstB1 VAL 1 HB 0.00 0.14 0.02 -0.04 2.12 2.24 3hstB1 VAL 1 HG13 -0.01 -0.05 0.01 -0.04 0.97 0.89 3hstB1 VAL 1 HG23 0.01 -0.01 -0.09 -0.04 0.95 0.81 3hstB1 LYS 2 H 0.02 0.14 0.12 -0.55 8.42 8.15 3hstB1 LYS 2 HA 0.05 0.25 0.85 -0.75 4.32 4.71 3hstB1 LYS 2 HB2 0.02 0.01 0.07 -0.04 1.87 1.93 3hstB1 LYS 2 HB3 0.02 -0.09 0.13 -0.04 1.79 1.81 3hstB1 LYS 2 HG2 0.02 -0.03 -0.14 -0.04 1.46 1.27 3hstB1 LYS 2 HG3 0.02 0.05 -0.08 -0.04 1.46 1.41 3hstB1 LYS 2 HD2 0.01 0.01 -0.06 -0.04 1.69 1.61 3hstB1 LYS 2 HD3 0.01 -0.03 -0.04 -0.04 1.68 1.57 3hstB1 LYS 2 HE2 -0.00 0.01 -0.09 -0.04 2.99 2.86 3hstB1 LYS 2 HE3 -0.01 0.01 -0.10 -0.04 2.99 2.85 3hstB1 VAL 3 H 0.06 0.72 0.46 -0.55 8.24 8.93 3hstB1 VAL 3 HA 0.06 0.07 0.72 -0.75 4.13 4.23 3hstB1 VAL 3 HB 0.06 0.11 0.09 -0.04 2.12 2.34 3hstB1 VAL 3 HG13 0.05 -0.01 -0.25 -0.04 0.97 0.72 3hstB1 VAL 3 HG23 0.12 0.01 -0.11 -0.04 0.95 0.93 3hstB1 VAL 4 H 0.11 0.50 0.14 -0.55 8.24 8.43 3hstB1 VAL 4 HA 0.04 0.24 1.11 -0.75 4.13 4.78 3hstB1 VAL 4 HB 0.11 -0.06 0.14 -0.04 2.12 2.27 3hstB1 VAL 4 HG13 0.10 -0.00 -0.07 -0.04 0.97 0.95 3hstB1 VAL 4 HG23 0.05 -0.01 -0.02 -0.04 0.95 0.93 3hstB1 ILE 5 H 0.04 0.88 0.42 -0.55 8.25 9.04 3hstB1 ILE 5 HA 0.08 0.26 1.21 -0.75 4.18 4.98 3hstB1 ILE 5 HB -0.01 -0.05 0.07 -0.04 1.89 1.87 3hstB1 ILE 5 HG12 0.05 0.04 -0.18 -0.04 1.49 1.37 3hstB1 ILE 5 HG13 0.03 -0.04 -0.39 -0.04 1.21 0.77 3hstB1 ILE 5 HG23 0.03 -0.02 -0.23 -0.04 0.93 0.67 3hstB1 ILE 5 HD13 0.02 0.00 -0.23 -0.04 0.88 0.63 3hstB1 GLU 6 H 0.12 0.68 0.40 -0.55 8.60 9.26 3hstB1 GLU 6 HA 0.08 0.36 1.20 -0.75 4.29 5.18 3hstB1 GLU 6 HB2 0.25 -0.02 0.17 -0.04 2.09 2.45 3hstB1 GLU 6 HB3 0.17 -0.08 0.07 -0.04 1.99 2.11 3hstB1 GLU 6 HG2 0.13 0.07 0.03 -0.04 2.34 2.52 3hstB1 GLU 6 HG3 0.22 -0.02 -0.25 -0.04 2.34 2.25 3hstB1 ALA 7 H 0.04 0.57 0.44 -0.55 8.40 8.91 3hstB1 ALA 7 HA 0.06 0.29 1.10 -0.75 4.34 5.03 3hstB1 ALA 7 HB3 0.01 -0.02 -0.20 -0.04 1.41 1.16 3hstB1 ASP 8 H 0.08 0.72 0.44 -0.55 8.40 9.09 3hstB1 ASP 8 HA 0.04 0.00 0.53 -0.75 4.63 4.45 3hstB1 ASP 8 HB2 0.05 0.04 -0.24 -0.04 2.71 2.52 3hstB1 ASP 8 HB3 0.07 0.09 -0.26 -0.04 2.70 2.56 3hstB1 GLY 9 H 0.06 0.27 0.24 -0.55 8.43 8.45 3hstB1 GLY 9 HA2 0.11 0.14 0.44 -0.51 4.01 4.20 3hstB1 GLY 9 HA3 0.13 0.06 0.29 -0.51 4.01 3.98 3hstB1 GLY 10 H 0.08 0.72 0.39 -0.55 8.43 9.08 3hstB1 GLY 10 HA2 0.06 -0.02 0.60 -0.51 4.01 4.14 3hstB1 GLY 10 HA3 0.05 0.08 0.33 -0.51 4.01 3.96 3hstB1 SER 11 H 0.04 0.19 0.20 -0.55 8.46 8.35 3hstB1 SER 11 HA 0.03 0.33 0.85 -0.75 4.49 4.95 3hstB1 SER 11 HB2 0.03 0.15 -0.19 -0.04 3.95 3.89 3hstB1 SER 11 HB3 0.04 0.05 -0.33 -0.04 3.93 3.65 3hstB1 ARG 12 H 0.02 0.65 0.01 -0.55 8.46 8.60 3hstB1 ARG 12 HA 0.02 0.10 0.84 -0.75 4.34 4.54 3hstB1 ARG 12 HB2 0.01 0.06 0.23 -0.04 1.90 2.16 3hstB1 ARG 12 HB3 0.01 0.02 0.08 -0.04 1.80 1.87 3hstB1 ARG 12 HG2 0.02 -0.06 -0.20 -0.04 1.67 1.39 3hstB1 ARG 12 HG3 0.01 0.07 -0.06 -0.04 1.67 1.65 3hstB1 ARG 12 HD2 0.01 0.03 -0.04 -0.04 3.22 3.17 3hstB1 ARG 12 HD3 0.02 -0.01 -0.05 -0.04 3.22 3.14 3hstB1 GLY 13 H 0.02 0.16 -0.10 -0.55 8.43 7.96 3hstB1 GLY 13 HA2 0.01 0.02 0.31 -0.51 4.01 3.84 3hstB1 GLY 13 HA3 0.01 0.36 0.81 -0.51 4.01 4.68 3hstB1 ASN 14 H 0.02 0.02 -0.54 -0.55 8.53 7.48 3hstB1 ASN 14 HA 0.03 -0.14 0.40 -0.75 4.76 4.29 3hstB1 ASN 14 HB2 0.03 -0.04 -0.00 -0.04 2.88 2.83 3hstB1 ASN 14 HB3 0.02 0.22 -0.14 -0.04 2.79 2.85 3hstB1 ASN 14 HD21 0.03 -0.04 0.09 -0.04 7.03 7.06 3hstB1 ASN 14 HD22 0.02 0.13 0.09 -0.04 7.74 7.94 3hstB1 PRO 15 HA 0.02 -0.00 0.28 -0.51 4.44 4.23 3hstB1 PRO 15 HB2 0.02 0.05 -0.26 -0.04 2.28 2.04 3hstB1 PRO 15 HB3 0.02 -0.18 -0.32 -0.04 2.02 1.50 3hstB1 PRO 15 HG2 0.01 0.12 -0.13 -0.04 2.03 1.98 3hstB1 PRO 15 HG3 0.01 0.01 -0.05 -0.04 2.03 1.95 3hstB1 PRO 15 HD2 0.01 0.18 0.25 -0.04 3.68 4.07 3hstB1 PRO 15 HD3 0.00 0.02 0.16 -0.04 3.65 3.79 3hstB1 GLY 16 H 0.02 0.32 0.16 -0.55 8.43 8.39 3hstB1 GLY 16 HA2 0.01 0.12 0.40 -0.51 4.01 4.03 3hstB1 GLY 16 HA3 0.02 0.45 0.36 -0.51 4.01 4.33 3hstB1 PRO 17 HA 0.01 0.28 0.45 -0.51 4.44 4.68 3hstB1 PRO 17 HB2 0.01 -0.07 0.07 -0.04 2.28 2.24 3hstB1 PRO 17 HB3 0.01 0.14 -0.30 -0.04 2.02 1.83 3hstB1 PRO 17 HG2 0.01 0.01 0.16 -0.04 2.03 2.17 3hstB1 PRO 17 HG3 0.01 0.15 0.17 -0.04 2.03 2.31 3hstB1 PRO 17 HD2 0.01 0.30 0.37 -0.04 3.68 4.32 3hstB1 PRO 17 HD3 0.01 0.10 0.26 -0.04 3.65 3.99 3hstB1 ALA 18 H 0.02 0.59 0.30 -0.55 8.40 8.77 3hstB1 ALA 18 HA 0.03 0.17 1.06 -0.75 4.34 4.85 3hstB1 ALA 18 HB3 0.05 -0.01 0.01 -0.04 1.41 1.42 3hstB1 GLY 19 H 0.05 0.55 0.43 -0.55 8.43 8.92 3hstB1 GLY 19 HA2 -0.05 0.29 0.53 -0.51 4.01 4.27 3hstB1 GLY 19 HA3 -0.02 -0.02 0.39 -0.51 4.01 3.85 3hstB1 TYR 20 H -0.22 0.51 0.34 -0.55 8.29 8.36 3hstB1 TYR 20 HA 0.03 0.06 0.89 -0.75 4.56 4.78 3hstB1 TYR 20 HB2 0.03 0.14 0.27 -0.04 3.06 3.46 3hstB1 TYR 20 HB3 0.03 -0.03 -0.10 -0.04 2.98 2.85 3hstB1 TYR 20 HD2 0.03 -0.01 -0.37 -0.04 7.15 6.76 3hstB1 TYR 20 HE2 0.02 -0.02 -0.15 -0.04 6.85 6.66 3hstB1 GLY 21 H 0.20 0.58 0.43 -0.55 8.43 9.11 3hstB1 GLY 21 HA2 0.11 0.32 0.87 -0.51 4.01 4.81 3hstB1 GLY 21 HA3 0.09 -0.05 0.44 -0.51 4.01 3.98 3hstB1 ALA 22 H 0.09 0.70 0.47 -0.55 8.40 9.11 3hstB1 ALA 22 HA 0.07 0.29 0.93 -0.75 4.34 4.88 3hstB1 ALA 22 HB3 0.07 0.02 -0.02 -0.04 1.41 1.44 3hstB1 VAL 23 H 0.02 0.65 0.36 -0.55 8.24 8.72 3hstB1 VAL 23 HA -0.18 0.22 0.95 -0.75 4.13 4.36 3hstB1 VAL 23 HB -0.01 -0.09 0.07 -0.04 2.12 2.04 3hstB1 VAL 23 HG13 -1.01 0.02 -0.08 -0.04 0.97 -0.14 3hstB1 VAL 23 HG23 0.03 -0.03 -0.26 -0.04 0.95 0.65 3hstB1 VAL 24 H -0.26 0.59 0.22 -0.55 8.24 8.23 3hstB1 VAL 24 HA -0.03 0.32 1.13 -0.75 4.13 4.80 3hstB1 VAL 24 HB -0.09 -0.11 0.06 -0.04 2.12 1.93 3hstB1 VAL 24 HG13 0.02 0.02 -0.13 -0.04 0.97 0.84 3hstB1 VAL 24 HG23 -0.00 -0.02 -0.17 -0.04 0.95 0.71 3hstB1 TRP 25 H 0.15 0.75 0.43 -0.55 7.97 8.75 3hstB1 TRP 25 HA -0.18 0.19 1.06 -0.75 4.62 4.94 3hstB1 TRP 25 HB2 -0.26 -0.01 0.14 -0.04 3.23 3.06 3hstB1 TRP 25 HB3 -0.32 -0.06 0.10 -0.04 3.23 2.91 3hstB1 TRP 25 HD1 -0.27 0.07 -0.13 -0.04 7.22 6.84 3hstB1 TRP 25 HE1 -0.45 -0.10 -0.11 -0.04 10.20 9.50 3hstB1 TRP 25 HE3 -0.28 -0.10 -0.47 -0.04 7.59 6.71 3hstB1 TRP 25 HZ2 -4.16 -0.09 -0.09 -0.04 7.44 3.06 3hstB1 TRP 25 HZ3 -0.13 0.08 -0.48 -0.04 7.13 6.55 3hstB1 TRP 25 HH2 -0.27 0.00 -0.11 -0.04 7.19 6.76 3hstB1 THR 26 H 0.15 0.37 0.33 -0.55 8.28 8.58 3hstB1 THR 26 HA 0.06 0.22 0.61 -0.75 4.39 4.52 3hstB1 THR 26 HB 0.05 0.01 0.18 -0.04 4.32 4.52 3hstB1 THR 26 HG23 0.04 0.06 0.06 -0.04 1.22 1.34 3hstB1 ALA 27 H 0.05 0.30 0.21 -0.55 8.40 8.41 3hstB1 ALA 27 HA 0.05 0.06 0.26 -0.75 4.34 3.95 3hstB1 ALA 27 HB3 0.02 0.03 0.03 -0.04 1.41 1.45 3hstB1 ASP 28 H 0.04 0.03 -0.21 -0.55 8.40 7.72 3hstB1 ASP 28 HA 0.01 0.20 0.50 -0.75 4.63 4.58 3hstB1 ASP 28 HB2 0.01 0.06 0.10 -0.04 2.71 2.84 3hstB1 ASP 28 HB3 0.02 0.02 0.04 -0.04 2.70 2.74 3hstB1 HIS 29 H 0.06 0.42 -0.54 -0.55 8.41 7.81 3hstB1 HIS 29 HA -0.19 0.03 0.22 -0.75 4.63 3.93 3hstB1 HIS 29 HB2 -0.25 0.03 -0.44 -0.04 3.26 2.57 3hstB1 HIS 29 HB3 -0.32 0.10 0.12 -0.04 3.20 3.06 3hstB1 HIS 29 HD2 -0.38 0.04 -0.05 -0.04 6.97 6.53 3hstB1 HIS 29 HE1 -0.70 -0.07 -0.06 -0.04 7.75 6.88 3hstB1 SER 30 H 0.10 -0.07 -0.24 -0.55 8.46 7.71 3hstB1 SER 30 HA 0.09 0.24 0.73 -0.75 4.49 4.80 3hstB1 SER 30 HB2 0.08 0.02 0.03 -0.04 3.95 4.04 3hstB1 SER 30 HB3 0.05 0.06 -0.06 -0.04 3.93 3.94 3hstB1 THR 31 H 0.33 0.02 0.06 -0.55 8.28 8.15 3hstB1 THR 31 HA 0.14 0.25 0.92 -0.75 4.39 4.94 3hstB1 THR 31 HB 0.06 -0.10 -0.01 -0.04 4.32 4.22 3hstB1 THR 31 HG23 -0.01 0.05 -0.13 -0.04 1.22 1.09 3hstB1 VAL 32 H -0.20 0.21 0.12 -0.55 8.24 7.82 3hstB1 VAL 32 HA -0.74 0.17 0.97 -0.75 4.13 3.78 3hstB1 VAL 32 HB -1.07 0.01 0.05 -0.04 2.12 1.07 3hstB1 VAL 32 HG13 -0.50 0.00 0.04 -0.04 0.97 0.46 3hstB1 VAL 32 HG23 -0.30 0.00 -0.13 -0.04 0.95 0.48 3hstB1 LEU 33 H -0.23 0.46 0.37 -0.55 8.37 8.42 3hstB1 LEU 33 HA -0.10 0.09 0.59 -0.75 4.35 4.18 3hstB1 LEU 33 HB2 -0.08 0.02 -0.03 -0.04 1.64 1.50 3hstB1 LEU 33 HB3 -0.06 0.05 0.01 -0.04 1.64 1.60 3hstB1 LEU 33 HG -0.04 -0.13 -0.11 -0.04 1.64 1.33 3hstB1 LEU 33 HD13 -0.00 0.00 -0.25 -0.04 0.93 0.64 3hstB1 LEU 33 HD23 -0.02 0.01 -0.03 -0.04 0.89 0.81 3hstB1 ALA 34 H -0.23 0.31 0.19 -0.55 8.40 8.12 3hstB1 ALA 34 HA -0.11 0.13 0.32 -0.75 4.34 3.92 3hstB1 ALA 34 HB3 -0.06 0.04 0.02 -0.04 1.41 1.37 3hstB1 GLU 35 H -0.07 0.38 0.23 -0.55 8.60 8.59 3hstB1 GLU 35 HA -0.08 0.16 0.60 -0.75 4.29 4.22 3hstB1 GLU 35 HB2 -0.15 0.02 0.34 -0.04 2.09 2.26 3hstB1 GLU 35 HB3 -0.19 -0.02 -0.69 -0.04 1.99 1.05 3hstB1 GLU 35 HG2 -0.07 -0.02 -0.17 -0.04 2.34 2.03 3hstB1 GLU 35 HG3 -0.05 0.01 -0.20 -0.04 2.34 2.06 3hstB1 SER 36 H 0.00 0.72 0.42 -0.55 8.46 9.06 3hstB1 SER 36 HA 0.01 0.20 0.86 -0.75 4.49 4.81 3hstB1 SER 36 HB2 0.13 0.02 0.00 -0.04 3.95 4.07 3hstB1 SER 36 HB3 0.08 0.09 -0.14 -0.04 3.93 3.92 3hstB1 LYS 37 H -0.04 0.27 0.11 -0.55 8.42 8.21 3hstB1 LYS 37 HA -0.09 0.23 0.65 -0.75 4.32 4.36 3hstB1 LYS 37 HB2 -0.02 -0.03 0.16 -0.04 1.87 1.93 3hstB1 LYS 37 HB3 -0.04 -0.02 0.12 -0.04 1.79 1.82 3hstB1 LYS 37 HG2 -0.08 -0.03 -0.35 -0.04 1.46 0.97 3hstB1 LYS 37 HG3 -0.04 0.18 -0.02 -0.04 1.46 1.54 3hstB1 LYS 37 HD2 -0.02 -0.02 -0.00 -0.04 1.69 1.61 3hstB1 LYS 37 HD3 -0.03 0.00 -0.04 -0.04 1.68 1.57 3hstB1 LYS 37 HE2 -0.02 0.03 -0.21 -0.04 2.99 2.75 3hstB1 LYS 37 HE3 -0.02 0.07 -0.07 -0.04 2.99 2.94 3hstB1 GLN 38 H -0.48 0.54 0.23 -0.55 8.47 8.21 3hstB1 GLN 38 HA -0.19 0.21 1.15 -0.75 4.36 4.78 3hstB1 GLN 38 HB2 -0.36 -0.02 -0.12 -0.04 2.15 1.61 3hstB1 GLN 38 HB3 -1.25 -0.08 0.04 -0.04 2.02 0.69 3hstB1 GLN 38 HG2 -0.16 -0.08 -0.17 -0.04 2.40 1.95 3hstB1 GLN 38 HG3 -0.16 0.29 -0.06 -0.04 2.39 2.42 3hstB1 GLN 38 HE21 -0.01 -0.04 0.03 -0.04 6.97 6.91 3hstB1 GLN 38 HE22 -0.03 0.14 0.06 -0.04 7.69 7.82 3hstB1 ALA 39 H -0.11 0.16 0.17 -0.55 8.40 8.07 3hstB1 ALA 39 HA -0.07 0.20 0.81 -0.75 4.34 4.53 3hstB1 ALA 39 HB3 -0.04 0.02 0.09 -0.04 1.41 1.45 3hstB1 ILE 40 H -0.01 0.72 0.13 -0.55 8.25 8.54 3hstB1 ILE 40 HA 0.01 0.13 0.53 -0.75 4.18 4.10 3hstB1 ILE 40 HB 0.06 0.01 0.05 -0.04 1.89 1.96 3hstB1 ILE 40 HG12 0.06 -0.06 -0.16 -0.04 1.49 1.29 3hstB1 ILE 40 HG13 0.06 -0.03 -0.27 -0.04 1.21 0.93 3hstB1 ILE 40 HG23 0.09 0.04 -0.33 -0.04 0.93 0.69 3hstB1 ILE 40 HD13 0.15 -0.01 -0.17 -0.04 0.88 0.80 3hstB1 GLY 41 H 0.02 0.16 0.07 -0.55 8.43 8.13 3hstB1 GLY 41 HA2 0.01 0.10 0.35 -0.51 4.01 3.95 3hstB1 GLY 41 HA3 0.01 0.04 0.35 -0.51 4.01 3.90 3hstB1 ARG 42 H 0.03 0.11 -0.32 -0.55 8.46 7.73 3hstB1 ARG 42 HA 0.02 0.27 0.32 -0.75 4.34 4.20 3hstB1 ARG 42 HB2 0.01 0.19 -0.19 -0.04 1.90 1.88 3hstB1 ARG 42 HB3 0.02 -0.06 -0.13 -0.04 1.80 1.59 3hstB1 ARG 42 HG2 0.02 -0.09 -0.44 -0.04 1.67 1.12 3hstB1 ARG 42 HG3 0.02 -0.03 -0.17 -0.04 1.67 1.45 3hstB1 ARG 42 HD2 0.01 0.06 -0.11 -0.04 3.22 3.14 3hstB1 ARG 42 HD3 0.01 -0.04 -0.13 -0.04 3.22 3.02 3hstB1 ALA 43 H 0.03 0.49 0.25 -0.55 8.40 8.62 3hstB1 ALA 43 HA 0.04 0.07 0.64 -0.75 4.34 4.33 3hstB1 ALA 43 HB3 0.06 0.01 -0.11 -0.04 1.41 1.33 3hstB1 THR 44 H 0.04 0.15 0.10 -0.55 8.28 8.02 3hstB1 THR 44 HA 0.03 0.10 0.64 -0.75 4.39 4.41 3hstB1 THR 44 HB 0.04 -0.01 0.11 -0.04 4.32 4.42 3hstB1 THR 44 HG23 0.01 0.08 -0.02 -0.04 1.22 1.25 3hstB1 ASN 45 H 0.04 0.25 0.14 -0.55 8.53 8.42 3hstB1 ASN 45 HA 0.06 0.07 0.46 -0.75 4.76 4.59 3hstB1 ASN 45 HB2 0.05 -0.01 0.14 -0.04 2.88 3.03 3hstB1 ASN 45 HB3 0.06 0.08 0.05 -0.04 2.79 2.94 3hstB1 ASN 45 HD21 0.04 0.11 0.07 -0.04 7.03 7.20 3hstB1 ASN 45 HD22 0.04 0.02 0.08 -0.04 7.74 7.84 3hstB1 ASN 46 H 0.07 0.14 -0.13 -0.55 8.53 8.07 3hstB1 ASN 46 HA 0.09 0.07 0.31 -0.75 4.76 4.48 3hstB1 ASN 46 HB2 0.12 0.00 -0.01 -0.04 2.88 2.95 3hstB1 ASN 46 HB3 0.19 0.04 -0.03 -0.04 2.79 2.94 3hstB1 ASN 46 HD21 0.11 0.08 0.02 -0.04 7.03 7.19 3hstB1 ASN 46 HD22 0.10 0.02 0.01 -0.04 7.74 7.83 3hstB1 VAL 47 H 0.09 0.04 -0.51 -0.55 8.24 7.31 3hstB1 VAL 47 HA 0.13 0.10 0.35 -0.75 4.13 3.96 3hstB1 VAL 47 HB 0.07 -0.08 0.09 -0.04 2.12 2.16 3hstB1 VAL 47 HG13 0.07 0.05 -0.13 -0.04 0.97 0.91 3hstB1 VAL 47 HG23 0.05 0.02 -0.07 -0.04 0.95 0.91 3hstB1 ALA 48 H 0.09 0.49 -0.22 -0.55 8.40 8.21 3hstB1 ALA 48 HA 0.15 0.06 0.23 -0.75 4.34 4.02 3hstB1 ALA 48 HB3 0.11 0.07 0.02 -0.04 1.41 1.57 3hstB1 GLU 49 H 0.08 0.47 -0.37 -0.55 8.60 8.23 3hstB1 GLU 49 HA 0.03 -0.01 0.20 -0.75 4.29 3.75 3hstB1 GLU 49 HB2 0.03 0.17 0.07 -0.04 2.09 2.32 3hstB1 GLU 49 HB3 -0.04 0.06 -0.03 -0.04 1.99 1.95 3hstB1 GLU 49 HG2 -0.05 -0.12 -0.01 -0.04 2.34 2.11 3hstB1 GLU 49 HG3 -0.04 -0.00 -0.01 -0.04 2.34 2.24 3hstB1 TYR 50 H 0.16 0.48 -0.17 -0.55 8.29 8.21 3hstB1 TYR 50 HA -0.02 0.02 0.50 -0.75 4.56 4.31 3hstB1 TYR 50 HB2 0.01 0.12 0.15 -0.04 3.06 3.29 3hstB1 TYR 50 HB3 -0.01 0.03 -0.13 -0.04 2.98 2.83 3hstB1 TYR 50 HD2 0.02 0.07 -0.08 -0.04 7.15 7.11 3hstB1 TYR 50 HE2 0.06 0.01 -0.08 -0.04 6.85 6.80 3hstB1 ARG 51 H 0.05 0.56 -0.13 -0.55 8.46 8.39 3hstB1 ARG 51 HA -0.16 0.03 0.45 -0.75 4.34 3.91 3hstB1 ARG 51 HB2 -0.02 0.07 0.05 -0.04 1.90 1.96 3hstB1 ARG 51 HB3 -0.25 -0.00 -0.04 -0.04 1.80 1.47 3hstB1 ARG 51 HG2 -0.01 -0.01 -0.03 -0.04 1.67 1.58 3hstB1 ARG 51 HG3 0.05 0.13 -0.01 -0.04 1.67 1.79 3hstB1 ARG 51 HD2 0.06 -0.02 -0.08 -0.04 3.22 3.14 3hstB1 ARG 51 HD3 0.11 -0.05 -0.15 -0.04 3.22 3.10 3hstB1 GLY 52 H -0.19 0.57 -0.19 -0.55 8.43 8.07 3hstB1 GLY 52 HA2 -0.36 0.00 0.48 -0.51 4.01 3.63 3hstB1 GLY 52 HA3 -0.05 0.09 0.27 -0.51 4.01 3.82 3hstB1 LEU 53 H -0.08 0.48 -0.09 -0.55 8.37 8.14 3hstB1 LEU 53 HA -0.02 -0.03 0.36 -0.75 4.35 3.91 3hstB1 LEU 53 HB2 -0.08 -0.07 0.08 -0.04 1.64 1.53 3hstB1 LEU 53 HB3 -0.01 0.18 0.14 -0.04 1.64 1.91 3hstB1 LEU 53 HG 0.03 0.03 -0.30 -0.04 1.64 1.37 3hstB1 LEU 53 HD13 0.06 -0.01 -0.05 -0.04 0.93 0.88 3hstB1 LEU 53 HD23 -0.06 -0.01 -0.10 -0.04 0.89 0.68 3hstB1 ILE 54 H -0.06 0.62 -0.20 -0.55 8.25 8.05 3hstB1 ILE 54 HA 0.02 0.04 0.47 -0.75 4.18 3.95 3hstB1 ILE 54 HB -0.07 0.02 0.10 -0.04 1.89 1.89 3hstB1 ILE 54 HG12 0.02 0.01 -0.14 -0.04 1.49 1.34 3hstB1 ILE 54 HG13 0.07 -0.02 -0.05 -0.04 1.21 1.16 3hstB1 ILE 54 HG23 -0.00 0.00 -0.17 -0.04 0.93 0.72 3hstB1 ILE 54 HD13 0.02 0.01 -0.15 -0.04 0.88 0.72 3hstB1 ALA 55 H -0.22 0.64 -0.09 -0.55 8.40 8.19 3hstB1 ALA 55 HA 0.02 0.01 0.36 -0.75 4.34 3.97 3hstB1 ALA 55 HB3 0.08 0.01 0.04 -0.04 1.41 1.49 3hstB1 GLY 56 H -0.01 0.51 -0.31 -0.55 8.43 8.08 3hstB1 GLY 56 HA2 0.03 -0.06 0.26 -0.51 4.01 3.73 3hstB1 GLY 56 HA3 0.03 0.06 0.22 -0.51 4.01 3.81 3hstB1 LEU 57 H 0.04 0.70 -0.05 -0.55 8.37 8.52 3hstB1 LEU 57 HA 0.19 0.00 0.34 -0.75 4.35 4.13 3hstB1 LEU 57 HB2 0.08 0.11 0.15 -0.04 1.64 1.93 3hstB1 LEU 57 HB3 0.18 -0.01 -0.09 -0.04 1.64 1.68 3hstB1 LEU 57 HG 0.04 0.10 0.02 -0.04 1.64 1.75 3hstB1 LEU 57 HD13 0.07 -0.02 -0.07 -0.04 0.93 0.87 3hstB1 LEU 57 HD23 -0.14 -0.01 -0.10 -0.04 0.89 0.60 3hstB1 ASP 58 H 0.06 0.50 -0.29 -0.55 8.40 8.12 3hstB1 ASP 58 HA 0.05 0.05 0.40 -0.75 4.63 4.38 3hstB1 ASP 58 HB2 0.03 0.02 0.03 -0.04 2.71 2.75 3hstB1 ASP 58 HB3 0.03 0.05 0.09 -0.04 2.70 2.83 3hstB1 ASP 59 H 0.04 0.67 -0.03 -0.55 8.40 8.54 3hstB1 ASP 59 HA 0.01 0.01 0.49 -0.75 4.63 4.38 3hstB1 ASP 59 HB2 0.02 0.15 0.07 -0.04 2.71 2.91 3hstB1 ASP 59 HB3 -0.01 -0.10 -0.09 -0.04 2.70 2.45 3hstB1 ALA 60 H 0.09 0.42 -0.38 -0.55 8.40 7.98 3hstB1 ALA 60 HA 0.04 -0.01 0.20 -0.75 4.34 3.82 3hstB1 ALA 60 HB3 0.25 0.03 -0.01 -0.04 1.41 1.64 3hstB1 VAL 61 H 0.03 0.50 -0.11 -0.55 8.24 8.11 3hstB1 VAL 61 HA -0.30 0.11 0.47 -0.75 4.13 3.66 3hstB1 VAL 61 HB -0.04 0.03 0.19 -0.04 2.12 2.26 3hstB1 VAL 61 HG13 -0.11 -0.00 -0.13 -0.04 0.97 0.69 3hstB1 VAL 61 HG23 -0.20 0.05 0.05 -0.04 0.95 0.80 3hstB1 LYS 62 H -0.03 0.56 -0.12 -0.55 8.42 8.28 3hstB1 LYS 62 HA -0.04 0.02 0.36 -0.75 4.32 3.91 3hstB1 LYS 62 HB2 -0.02 0.08 0.11 -0.04 1.87 2.00 3hstB1 LYS 62 HB3 -0.02 -0.06 0.03 -0.04 1.79 1.70 3hstB1 LYS 62 HG2 -0.01 -0.07 0.03 -0.04 1.46 1.37 3hstB1 LYS 62 HG3 -0.01 0.02 0.07 -0.04 1.46 1.49 3hstB1 LYS 62 HD2 0.00 -0.06 -0.15 -0.04 1.69 1.44 3hstB1 LYS 62 HD3 -0.00 -0.00 -0.07 -0.04 1.68 1.57 3hstB1 LYS 62 HE2 0.00 -0.03 -0.04 -0.04 2.99 2.88 3hstB1 LYS 62 HE3 -0.01 0.00 -0.01 -0.04 2.99 2.93 3hstB1 LEU 63 H -0.03 0.35 -0.31 -0.55 8.37 7.83 3hstB1 LEU 63 HA -0.03 0.10 0.74 -0.75 4.35 4.40 3hstB1 LEU 63 HB2 -0.03 -0.06 0.11 -0.04 1.64 1.62 3hstB1 LEU 63 HB3 -0.03 -0.02 0.04 -0.04 1.64 1.59 3hstB1 LEU 63 HG -0.01 0.12 0.04 -0.04 1.64 1.74 3hstB1 LEU 63 HD13 -0.01 -0.03 -0.20 -0.04 0.93 0.65 3hstB1 LEU 63 HD23 -0.04 -0.04 -0.20 -0.04 0.89 0.57 3hstB1 GLY 64 H -0.07 0.32 -0.28 -0.55 8.43 7.85 3hstB1 GLY 64 HA2 -0.08 0.09 0.24 -0.51 4.01 3.75 3hstB1 GLY 64 HA3 -0.05 0.07 0.54 -0.51 4.01 4.05 3hstB1 ALA 65 H -0.10 0.53 0.15 -0.55 8.40 8.43 3hstB1 ALA 65 HA -0.01 0.02 0.41 -0.75 4.34 4.00 3hstB1 ALA 65 HB3 0.06 -0.03 -0.06 -0.04 1.41 1.34 3hstB1 THR 66 H 0.01 0.39 0.43 -0.55 8.28 8.57 3hstB1 THR 66 HA -0.07 0.23 0.92 -0.75 4.39 4.72 3hstB1 THR 66 HB 0.01 -0.03 0.20 -0.04 4.32 4.46 3hstB1 THR 66 HG23 -0.03 0.09 0.03 -0.04 1.22 1.27 3hstB1 GLU 67 H 0.12 0.38 0.29 -0.55 8.60 8.85 3hstB1 GLU 67 HA 0.16 0.42 1.04 -0.75 4.29 5.16 3hstB1 GLU 67 HB2 0.05 -0.01 -0.31 -0.04 2.09 1.78 3hstB1 GLU 67 HB3 0.05 -0.13 -0.02 -0.04 1.99 1.86 3hstB1 GLU 67 HG2 0.01 -0.03 -0.20 -0.04 2.34 2.08 3hstB1 GLU 67 HG3 0.02 0.07 -0.02 -0.04 2.34 2.37 3hstB1 ALA 68 H -0.03 0.51 0.30 -0.55 8.40 8.63 3hstB1 ALA 68 HA 0.01 0.31 1.10 -0.75 4.34 5.00 3hstB1 ALA 68 HB3 -0.19 0.00 -0.10 -0.04 1.41 1.08 3hstB1 ALA 69 H -0.03 0.59 0.41 -0.55 8.40 8.82 3hstB1 ALA 69 HA -0.14 0.15 0.92 -0.75 4.34 4.52 3hstB1 ALA 69 HB3 -0.04 0.00 0.10 -0.04 1.41 1.44 3hstB1 VAL 70 H -0.15 0.70 0.35 -0.55 8.24 8.59 3hstB1 VAL 70 HA -0.02 0.23 0.96 -0.75 4.13 4.54 3hstB1 VAL 70 HB -0.07 0.06 0.22 -0.04 2.12 2.30 3hstB1 VAL 70 HG13 0.12 -0.03 -0.13 -0.04 0.97 0.89 3hstB1 VAL 70 HG23 -0.14 -0.01 -0.13 -0.04 0.95 0.63 3hstB1 LEU 71 H 0.02 0.85 0.51 -0.55 8.37 9.21 3hstB1 LEU 71 HA -0.02 0.41 1.08 -0.75 4.35 5.06 3hstB1 LEU 71 HB2 0.03 -0.05 0.17 -0.04 1.64 1.75 3hstB1 LEU 71 HB3 -0.05 -0.01 0.05 -0.04 1.64 1.60 3hstB1 LEU 71 HG -0.06 0.02 -0.05 -0.04 1.64 1.52 3hstB1 LEU 71 HD13 -0.02 0.05 -0.40 -0.04 0.93 0.53 3hstB1 LEU 71 HD23 0.00 -0.00 -0.06 -0.04 0.89 0.78 3hstB1 MET 72 H -0.04 0.55 0.38 -0.55 8.47 8.81 3hstB1 MET 72 HA -0.03 0.24 0.75 -0.75 4.52 4.73 3hstB1 MET 72 HB2 0.01 -0.01 0.02 -0.04 2.15 2.12 3hstB1 MET 72 HB3 -0.01 -0.19 0.23 -0.04 2.03 2.03 3hstB1 MET 72 HG2 0.00 0.10 0.10 -0.04 2.63 2.80 3hstB1 MET 72 HG3 0.02 -0.02 -0.58 -0.04 2.56 1.94 3hstB1 MET 72 HE3 -0.07 -0.03 -0.08 -0.04 2.10 1.87 3hstB1 ASP 73 H -0.02 0.18 0.24 -0.55 8.40 8.24 3hstB1 ASP 73 HA -0.42 0.36 0.98 -0.75 4.63 4.79 3hstB1 ASP 73 HB2 0.01 -0.10 0.20 -0.04 2.71 2.78 3hstB1 ASP 73 HB3 -0.22 0.19 -0.12 -0.04 2.70 2.51 3hstB1 SER 74 H 0.07 0.07 -0.02 -0.55 8.46 8.03 3hstB1 SER 74 HA 0.12 0.15 0.86 -0.75 4.49 4.86 3hstB1 SER 74 HB2 0.01 0.09 0.11 -0.04 3.95 4.13 3hstB1 SER 74 HB3 -0.03 0.06 0.15 -0.04 3.93 4.06 3hstB1 LYS 75 H 0.05 0.28 0.13 -0.55 8.42 8.33 3hstB1 LYS 75 HA -0.16 0.12 0.36 -0.75 4.32 3.89 3hstB1 LYS 75 HB2 -0.31 0.07 0.11 -0.04 1.87 1.70 3hstB1 LYS 75 HB3 -0.23 -0.01 0.00 -0.04 1.79 1.52 3hstB1 LYS 75 HG2 -0.34 0.05 -0.03 -0.04 1.46 1.10 3hstB1 LYS 75 HG3 -0.49 -0.01 0.02 -0.04 1.46 0.94 3hstB1 LYS 75 HD2 -1.14 -0.04 -0.04 -0.04 1.69 0.44 3hstB1 LYS 75 HD3 -1.03 0.02 -0.01 -0.04 1.68 0.62 3hstB1 LYS 75 HE2 -0.40 0.03 -0.01 -0.04 2.99 2.57 3hstB1 LYS 75 HE3 -0.37 0.01 -0.01 -0.04 2.99 2.58 3hstB1 LEU 76 H -0.11 0.06 -0.10 -0.55 8.37 7.67 3hstB1 LEU 76 HA -0.53 0.17 0.43 -0.75 4.35 3.66 3hstB1 LEU 76 HB2 0.21 0.08 0.06 -0.04 1.64 1.95 3hstB1 LEU 76 HB3 0.03 -0.09 0.08 -0.04 1.64 1.63 3hstB1 LEU 76 HG 0.16 -0.05 -0.03 -0.04 1.64 1.67 3hstB1 LEU 76 HD13 0.15 -0.01 -0.34 -0.04 0.93 0.69 3hstB1 LEU 76 HD23 0.36 0.02 -0.03 -0.04 0.89 1.19 3hstB1 VAL 77 H -0.15 0.01 -0.29 -0.55 8.24 7.26 3hstB1 VAL 77 HA -0.38 0.07 0.31 -0.75 4.13 3.37 3hstB1 VAL 77 HB -0.24 0.01 0.01 -0.04 2.12 1.87 3hstB1 VAL 77 HG13 -0.57 0.04 -0.18 -0.04 0.97 0.22 3hstB1 VAL 77 HG23 -0.63 -0.02 -0.12 -0.04 0.95 0.14 3hstB1 VAL 78 H -0.15 0.41 -0.22 -0.55 8.24 7.73 3hstB1 VAL 78 HA -0.12 0.04 0.17 -0.75 4.13 3.47 3hstB1 VAL 78 HB -0.04 0.02 0.02 -0.04 2.12 2.08 3hstB1 VAL 78 HG13 0.04 -0.03 -0.33 -0.04 0.97 0.61 3hstB1 VAL 78 HG23 0.07 0.02 -0.23 -0.04 0.95 0.77 3hstB1 GLU 79 H -0.42 0.50 -0.25 -0.55 8.60 7.88 3hstB1 GLU 79 HA -0.30 0.06 0.30 -0.75 4.29 3.60 3hstB1 GLU 79 HB2 -1.57 0.02 0.04 -0.04 2.09 0.54 3hstB1 GLU 79 HB3 -1.60 0.07 -0.20 -0.04 1.99 0.22 3hstB1 GLU 79 HG2 -0.67 0.04 0.06 -0.04 2.34 1.73 3hstB1 GLU 79 HG3 -1.28 -0.06 -0.04 -0.04 2.34 0.92 3hstB1 GLN 80 H -0.20 0.47 -0.23 -0.55 8.47 7.97 3hstB1 GLN 80 HA 0.07 0.24 0.57 -0.75 4.36 4.49 3hstB1 GLN 80 HB2 0.11 0.05 0.13 -0.04 2.15 2.40 3hstB1 GLN 80 HB3 0.12 -0.05 -0.04 -0.04 2.02 2.01 3hstB1 GLN 80 HG2 0.19 0.03 -0.31 -0.04 2.40 2.26 3hstB1 GLN 80 HG3 0.19 0.08 -0.06 -0.04 2.39 2.56 3hstB1 GLN 80 HE21 0.20 -0.14 -0.07 -0.04 6.97 6.92 3hstB1 GLN 80 HE22 0.30 0.07 -0.18 -0.04 7.69 7.83 3hstB1 MET 81 H -0.10 0.63 -0.03 -0.55 8.47 8.42 3hstB1 MET 81 HA 0.03 0.04 0.30 -0.75 4.52 4.14 3hstB1 MET 81 HB2 -0.64 0.05 0.05 -0.04 2.15 1.57 3hstB1 MET 81 HB3 -1.47 0.01 -0.03 -0.04 2.03 0.51 3hstB1 MET 81 HG2 -0.13 0.01 0.04 -0.04 2.63 2.51 3hstB1 MET 81 HG3 -0.35 -0.07 -0.08 -0.04 2.56 2.02 3hstB1 MET 81 HE3 -0.21 0.01 -0.16 -0.04 2.10 1.71 3hstB1 SER 82 H -0.10 0.29 -0.45 -0.55 8.46 7.66 3hstB1 SER 82 HA 0.15 0.09 0.44 -0.75 4.49 4.41 3hstB1 SER 82 HB2 -0.03 -0.01 0.10 -0.04 3.95 3.97 3hstB1 SER 82 HB3 0.05 -0.04 0.12 -0.04 3.93 4.03 3hstB1 GLY 83 H 0.06 0.42 -0.52 -0.55 8.43 7.84 3hstB1 GLY 83 HA2 0.10 0.05 0.31 -0.51 4.01 3.96 3hstB1 GLY 83 HA3 0.08 0.06 0.48 -0.51 4.01 4.12 3hstB1 ARG 84 H 0.05 0.40 -0.06 -0.55 8.46 8.30 3hstB1 ARG 84 HA 0.14 0.16 0.78 -0.75 4.34 4.66 3hstB1 ARG 84 HB2 0.18 -0.09 0.20 -0.04 1.90 2.15 3hstB1 ARG 84 HB3 0.08 0.03 0.00 -0.04 1.80 1.87 3hstB1 ARG 84 HG2 -0.03 0.30 0.10 -0.04 1.67 1.99 3hstB1 ARG 84 HG3 -0.08 -0.13 0.04 -0.04 1.67 1.45 3hstB1 ARG 84 HD2 0.04 0.04 -0.08 -0.04 3.22 3.18 3hstB1 ARG 84 HD3 0.02 0.04 -0.09 -0.04 3.22 3.15 3hstB1 TRP 85 H 0.19 0.50 -0.21 -0.55 7.97 7.90 3hstB1 TRP 85 HA -0.04 0.07 0.34 -0.75 4.62 4.23 3hstB1 TRP 85 HB2 -0.03 -0.09 -0.53 -0.04 3.23 2.54 3hstB1 TRP 85 HB3 -0.04 -0.06 -0.19 -0.04 3.23 2.90 3hstB1 TRP 85 HD1 -0.03 2.23 0.71 -0.04 7.22 10.09 3hstB1 TRP 85 HE1 -0.04 -0.03 0.02 -0.04 10.20 10.12 3hstB1 TRP 85 HE3 -0.01 -0.03 -0.07 -0.04 7.59 7.43 3hstB1 TRP 85 HZ2 -0.06 0.02 -0.04 -0.04 7.44 7.32 3hstB1 TRP 85 HZ3 -0.01 -0.11 -0.04 -0.04 7.13 6.93 3hstB1 TRP 85 HH2 -0.04 -0.04 -0.06 -0.04 7.19 7.00 3hstB1 LYS 86 H 0.03 0.22 0.05 -0.55 8.42 8.16 3hstB1 LYS 86 HA -0.05 0.00 0.34 -0.75 4.32 3.86 3hstB1 LYS 86 HB2 -0.05 -0.03 0.07 -0.04 1.87 1.83 3hstB1 LYS 86 HB3 -0.07 0.01 -0.06 -0.04 1.79 1.63 3hstB1 LYS 86 HG2 -0.03 0.01 -0.04 -0.04 1.46 1.36 3hstB1 LYS 86 HG3 -0.04 0.02 -0.04 -0.04 1.46 1.36 3hstB1 LYS 86 HD2 -0.02 0.02 -0.02 -0.04 1.69 1.63 3hstB1 LYS 86 HD3 -0.04 0.00 -0.00 -0.04 1.68 1.60 3hstB1 LYS 86 HE2 0.03 -0.12 -0.27 -0.04 2.99 2.60 3hstB1 LYS 86 HE3 0.01 -0.01 -0.06 -0.04 2.99 2.89 3hstB1 VAL 87 H -0.23 0.21 0.13 -0.55 8.24 7.81 3hstB1 VAL 87 HA -0.05 -0.05 0.50 -0.75 4.13 3.77 3hstB1 VAL 87 HB -0.07 -0.06 -0.03 -0.04 2.12 1.92 3hstB1 VAL 87 HG13 -0.77 0.05 0.01 -0.04 0.97 0.22 3hstB1 VAL 87 HG23 -0.12 -0.01 -0.24 -0.04 0.95 0.54 3hstB1 LYS 88 H -0.12 -0.04 0.20 -0.55 8.42 7.90 3hstB1 LYS 88 HA -0.15 0.23 0.57 -0.75 4.32 4.21 3hstB1 LYS 88 HB2 -0.34 -0.06 0.17 -0.04 1.87 1.60 3hstB1 LYS 88 HB3 -0.57 -0.02 -0.02 -0.04 1.79 1.14 3hstB1 LYS 88 HG2 -0.21 -0.02 -0.00 -0.04 1.46 1.19 3hstB1 LYS 88 HG3 -0.16 0.04 -0.03 -0.04 1.46 1.28 3hstB1 LYS 88 HD2 -0.14 0.34 -0.02 -0.04 1.69 1.83 3hstB1 LYS 88 HD3 -0.18 -0.06 0.02 -0.04 1.68 1.42 3hstB1 LYS 88 HE2 -0.11 -0.02 -0.03 -0.04 2.99 2.79 3hstB1 LYS 88 HE3 -0.10 0.01 -0.08 -0.04 2.99 2.77 3hstB1 HIS 89 H -0.11 -0.07 0.15 -0.55 8.41 7.83 3hstB1 HIS 89 HA -0.01 0.25 0.32 -0.75 4.63 4.44 3hstB1 HIS 89 HB2 0.01 -0.12 0.13 -0.04 3.26 3.25 3hstB1 HIS 89 HB3 0.01 -0.01 0.11 -0.04 3.20 3.26 3hstB1 HIS 89 HD2 -0.01 0.09 -0.01 -0.04 6.97 7.00 3hstB1 HIS 89 HE1 -0.00 0.04 0.02 -0.04 7.75 7.76 3hstB1 PRO 90 HA 0.02 0.15 0.34 -0.51 4.44 4.43 3hstB1 PRO 90 HB2 0.03 0.03 0.00 -0.04 2.28 2.29 3hstB1 PRO 90 HB3 0.02 0.10 0.09 -0.04 2.02 2.19 3hstB1 PRO 90 HG2 0.04 0.08 0.09 -0.04 2.03 2.20 3hstB1 PRO 90 HG3 0.04 0.15 0.11 -0.04 2.03 2.29 3hstB1 PRO 90 HD2 0.09 0.04 0.21 -0.04 3.68 3.97 3hstB1 PRO 90 HD3 0.16 0.18 0.27 -0.04 3.65 4.21 3hstB1 ASP 91 H 0.05 0.10 -0.13 -0.55 8.40 7.88 3hstB1 ASP 91 HA 0.01 0.17 0.41 -0.75 4.63 4.46 3hstB1 ASP 91 HB2 0.02 0.03 -0.01 -0.04 2.71 2.71 3hstB1 ASP 91 HB3 0.01 0.08 0.05 -0.04 2.70 2.81 3hstB1 LEU 92 H 0.05 0.02 -0.29 -0.55 8.37 7.60 3hstB1 LEU 92 HA -0.11 0.05 0.35 -0.75 4.35 3.88 3hstB1 LEU 92 HB2 0.05 0.07 0.06 -0.04 1.64 1.79 3hstB1 LEU 92 HB3 0.01 0.05 -0.09 -0.04 1.64 1.57 3hstB1 LEU 92 HG 0.13 -0.05 -0.02 -0.04 1.64 1.66 3hstB1 LEU 92 HD13 0.22 -0.00 -0.03 -0.04 0.93 1.07 3hstB1 LEU 92 HD23 0.17 -0.01 -0.17 -0.04 0.89 0.84 3hstB1 LEU 93 H -0.01 0.56 -0.16 -0.55 8.37 8.21 3hstB1 LEU 93 HA -0.01 0.01 0.25 -0.75 4.35 3.85 3hstB1 LEU 93 HB2 -0.01 0.08 0.02 -0.04 1.64 1.69 3hstB1 LEU 93 HB3 0.00 0.02 0.03 -0.04 1.64 1.65 3hstB1 LEU 93 HG 0.02 0.01 -0.08 -0.04 1.64 1.54 3hstB1 LEU 93 HD13 -0.03 -0.03 -0.06 -0.04 0.93 0.77 3hstB1 LEU 93 HD23 -0.02 0.02 -0.16 -0.04 0.89 0.69 3hstB1 LYS 94 H -0.01 0.44 -0.16 -0.55 8.42 8.13 3hstB1 LYS 94 HA -0.01 0.02 0.35 -0.75 4.32 3.92 3hstB1 LYS 94 HB2 -0.03 0.13 0.10 -0.04 1.87 2.02 3hstB1 LYS 94 HB3 -0.02 -0.02 -0.02 -0.04 1.79 1.70 3hstB1 LYS 94 HG2 -0.00 -0.02 0.05 -0.04 1.46 1.45 3hstB1 LYS 94 HG3 -0.00 0.08 0.11 -0.04 1.46 1.61 3hstB1 LYS 94 HD2 0.00 -0.02 -0.01 -0.04 1.69 1.63 3hstB1 LYS 94 HD3 0.00 -0.02 -0.00 -0.04 1.68 1.61 3hstB1 LYS 94 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.93 3hstB1 LYS 94 HE3 0.00 0.01 -0.01 -0.04 2.99 2.95 3hstB1 LEU 95 H -0.14 0.33 -0.30 -0.55 8.37 7.72 3hstB1 LEU 95 HA -0.10 0.03 0.36 -0.75 4.35 3.88 3hstB1 LEU 95 HB2 -0.54 0.05 0.14 -0.04 1.64 1.25 3hstB1 LEU 95 HB3 -0.23 -0.08 -0.03 -0.04 1.64 1.25 3hstB1 LEU 95 HG -0.08 0.22 0.09 -0.04 1.64 1.83 3hstB1 LEU 95 HD13 0.02 -0.05 -0.02 -0.04 0.93 0.84 3hstB1 LEU 95 HD23 -0.02 -0.01 -0.07 -0.04 0.89 0.75 3hstB1 TYR 96 H -0.31 0.71 0.04 -0.55 8.29 8.19 3hstB1 TYR 96 HA -0.14 -0.03 0.43 -0.75 4.56 4.07 3hstB1 TYR 96 HB2 -0.25 -0.13 -0.02 -0.04 3.06 2.63 3hstB1 TYR 96 HB3 -0.16 0.16 0.11 -0.04 2.98 3.05 3hstB1 TYR 96 HD2 0.06 -0.04 -0.15 -0.04 7.15 6.99 3hstB1 TYR 96 HE2 0.01 0.09 -0.18 -0.04 6.85 6.72 3hstB1 VAL 97 H 0.04 0.68 -0.07 -0.55 8.24 8.34 3hstB1 VAL 97 HA -0.16 0.05 0.54 -0.75 4.13 3.80 3hstB1 VAL 97 HB 0.00 0.08 0.06 -0.04 2.12 2.23 3hstB1 VAL 97 HG13 -0.01 -0.00 -0.09 -0.04 0.97 0.83 3hstB1 VAL 97 HG23 0.12 0.01 -0.06 -0.04 0.95 0.99 3hstB1 GLN 98 H -0.06 0.62 -0.07 -0.55 8.47 8.41 3hstB1 GLN 98 HA -0.02 0.02 0.42 -0.75 4.36 4.02 3hstB1 GLN 98 HB2 -0.02 0.02 0.10 -0.04 2.15 2.21 3hstB1 GLN 98 HB3 -0.04 0.08 0.19 -0.04 2.02 2.21 3hstB1 GLN 98 HG2 -0.00 -0.01 -0.25 -0.04 2.40 2.10 3hstB1 GLN 98 HG3 -0.00 -0.01 0.02 -0.04 2.39 2.35 3hstB1 GLN 98 HE21 0.01 -0.02 -0.05 -0.04 6.97 6.86 3hstB1 GLN 98 HE22 0.01 0.02 -0.05 -0.04 7.69 7.63 3hstB1 ALA 99 H -0.06 0.64 -0.09 -0.55 8.40 8.34 3hstB1 ALA 99 HA 0.02 0.02 0.53 -0.75 4.34 4.16 3hstB1 ALA 99 HB3 0.06 -0.00 0.03 -0.04 1.41 1.45 3hstB1 GLN 100 H -0.22 0.64 -0.08 -0.55 8.47 8.26 3hstB1 GLN 100 HA -0.10 0.02 0.46 -0.75 4.36 3.99 3hstB1 GLN 100 HB2 -0.23 0.09 0.19 -0.04 2.15 2.17 3hstB1 GLN 100 HB3 -0.14 -0.03 -0.00 -0.04 2.02 1.81 3hstB1 GLN 100 HG2 -1.04 0.36 0.08 -0.04 2.40 1.75 3hstB1 GLN 100 HG3 -0.58 -0.08 -0.02 -0.04 2.39 1.67 3hstB1 GLN 100 HE21 -0.17 0.11 0.04 -0.04 6.97 6.91 3hstB1 GLN 100 HE22 -0.96 -0.08 -0.03 -0.04 7.69 6.58 3hstB1 ALA 101 H -0.04 0.45 -0.33 -0.55 8.40 7.92 3hstB1 ALA 101 HA 0.01 0.06 0.49 -0.75 4.34 4.14 3hstB1 ALA 101 HB3 -0.00 0.01 0.05 -0.04 1.41 1.43 3hstB1 LEU 102 H 0.03 0.31 -0.19 -0.55 8.37 7.98 3hstB1 LEU 102 HA 0.08 0.08 0.58 -0.75 4.35 4.33 3hstB1 LEU 102 HB2 0.09 0.08 0.15 -0.04 1.64 1.91 3hstB1 LEU 102 HB3 0.17 -0.03 -0.11 -0.04 1.64 1.63 3hstB1 LEU 102 HG 0.04 0.07 0.03 -0.04 1.64 1.74 3hstB1 LEU 102 HD13 0.04 -0.03 -0.04 -0.04 0.93 0.86 3hstB1 LEU 102 HD23 0.04 -0.00 -0.04 -0.04 0.89 0.84 3hstB1 ALA 103 H 0.09 0.49 -0.17 -0.55 8.40 8.27 3hstB1 ALA 103 HA 0.29 0.02 0.43 -0.75 4.34 4.33 3hstB1 ALA 103 HB3 0.06 -0.00 0.03 -0.04 1.41 1.46 3hstB1 SER 104 H 0.09 0.30 -0.37 -0.55 8.46 7.94 3hstB1 SER 104 HA 0.08 0.07 0.47 -0.75 4.49 4.36 3hstB1 SER 104 HB2 0.04 -0.06 0.08 -0.04 3.95 3.96 3hstB1 SER 104 HB3 0.04 -0.00 0.11 -0.04 3.93 4.03 3hstB1 GLN 105 H 0.14 0.21 -0.63 -0.55 8.47 7.65 3hstB1 GLN 105 HA -0.00 0.06 0.51 -0.75 4.36 4.17 3hstB1 GLN 105 HB2 -0.03 0.27 0.13 -0.04 2.15 2.48 3hstB1 GLN 105 HB3 -0.12 -0.05 0.08 -0.04 2.02 1.88 3hstB1 GLN 105 HG2 -0.02 -0.06 -0.00 -0.04 2.40 2.28 3hstB1 GLN 105 HG3 0.02 0.06 -0.03 -0.04 2.39 2.40 3hstB1 GLN 105 HE21 0.01 -0.13 -0.05 -0.04 6.97 6.76 3hstB1 GLN 105 HE22 0.02 0.31 -0.01 -0.04 7.69 7.97 3hstB1 PHE 106 H 0.44 0.19 -0.33 -0.55 8.34 8.09 3hstB1 PHE 106 HA -0.01 0.10 0.64 -0.75 4.62 4.60 3hstB1 PHE 106 HB2 -0.01 0.11 -0.07 -0.04 3.15 3.13 3hstB1 PHE 106 HB3 -0.02 0.05 -0.14 -0.04 3.06 2.91 3hstB1 PHE 106 HD2 -0.01 -0.03 -0.19 -0.04 7.28 7.02 3hstB1 PHE 106 HE2 -0.00 -0.03 -0.24 -0.04 7.38 7.07 3hstB1 PHE 106 HZ -0.00 -0.04 -0.05 -0.04 7.32 7.18 3hstB1 ARG 107 H 0.07 0.26 0.31 -0.55 8.46 8.56 3hstB1 ARG 107 HA 0.05 0.06 0.49 -0.75 4.34 4.18 3hstB1 ARG 107 HB2 0.02 -0.01 0.17 -0.04 1.90 2.04 3hstB1 ARG 107 HB3 0.04 0.06 0.21 -0.04 1.80 2.07 3hstB1 ARG 107 HG2 0.03 -0.03 -0.17 -0.04 1.67 1.45 3hstB1 ARG 107 HG3 0.02 -0.01 0.09 -0.04 1.67 1.73 3hstB1 ARG 107 HD2 0.02 -0.02 0.00 -0.04 3.22 3.17 3hstB1 ARG 107 HD3 0.01 -0.05 -0.00 -0.04 3.22 3.13 3hstB1 ARG 108 H 0.13 0.39 0.01 -0.55 8.46 8.43 3hstB1 ARG 108 HA 0.01 0.13 0.74 -0.75 4.34 4.47 3hstB1 ARG 108 HB2 0.02 0.05 -0.22 -0.04 1.90 1.71 3hstB1 ARG 108 HB3 0.02 -0.10 0.03 -0.04 1.80 1.71 3hstB1 ARG 108 HG2 -0.03 -0.03 -0.16 -0.04 1.67 1.41 3hstB1 ARG 108 HG3 -0.01 0.05 0.07 -0.04 1.67 1.74 3hstB1 ARG 108 HD2 -0.00 -0.06 -0.08 -0.04 3.22 3.04 3hstB1 ARG 108 HD3 -0.01 -0.02 -0.05 -0.04 3.22 3.10 3hstB1 ILE 109 H -0.07 0.30 0.20 -0.55 8.25 8.12 3hstB1 ILE 109 HA -0.23 0.21 0.77 -0.75 4.18 4.17 3hstB1 ILE 109 HB -0.33 0.08 -0.12 -0.04 1.89 1.48 3hstB1 ILE 109 HG12 -0.86 -0.04 -0.14 -0.04 1.49 0.40 3hstB1 ILE 109 HG13 -0.56 0.02 0.10 -0.04 1.21 0.73 3hstB1 ILE 109 HG23 -0.18 -0.01 -0.10 -0.04 0.93 0.60 3hstB1 ILE 109 HD13 -0.57 -0.02 -0.07 -0.04 0.88 0.19 3hstB1 ASN 110 H -0.35 0.53 0.40 -0.55 8.53 8.57 3hstB1 ASN 110 HA -0.40 0.19 0.57 -0.75 4.76 4.38 3hstB1 ASN 110 HB2 -0.09 -0.01 0.12 -0.04 2.88 2.85 3hstB1 ASN 110 HB3 -0.10 0.11 0.11 -0.04 2.79 2.87 3hstB1 ASN 110 HD21 -0.05 -0.03 -0.06 -0.04 7.03 6.85 3hstB1 ASN 110 HD22 -0.05 0.04 -0.05 -0.04 7.74 7.63 3hstB1 TYR 111 H -0.05 0.27 0.18 -0.55 8.29 8.14 3hstB1 TYR 111 HA -0.04 0.15 0.91 -0.75 4.56 4.83 3hstB1 TYR 111 HB2 -0.03 0.05 0.08 -0.04 3.06 3.12 3hstB1 TYR 111 HB3 -0.04 -0.08 -0.04 -0.04 2.98 2.78 3hstB1 TYR 111 HD2 -0.04 -0.01 -0.14 -0.04 7.15 6.92 3hstB1 TYR 111 HE2 -0.07 0.07 -0.14 -0.04 6.85 6.67 3hstB1 GLU 112 H 0.07 0.63 0.30 -0.55 8.60 9.05 3hstB1 GLU 112 HA 0.09 0.10 0.94 -0.75 4.29 4.67 3hstB1 GLU 112 HB2 0.02 -0.02 -0.16 -0.04 2.09 1.89 3hstB1 GLU 112 HB3 0.00 0.01 0.06 -0.04 1.99 2.02 3hstB1 GLU 112 HG2 0.06 0.22 -0.08 -0.04 2.34 2.51 3hstB1 GLU 112 HG3 0.06 -0.02 0.07 -0.04 2.34 2.42 3hstB1 TRP 113 H 0.23 0.14 0.13 -0.55 7.97 7.93 3hstB1 TRP 113 HA -0.04 0.24 0.76 -0.75 4.62 4.83 3hstB1 TRP 113 HB2 -0.08 -0.06 0.02 -0.04 3.23 3.06 3hstB1 TRP 113 HB3 -0.05 0.02 0.08 -0.04 3.23 3.24 3hstB1 TRP 113 HD1 -0.07 -0.17 -0.62 -0.04 7.22 6.32 3hstB1 TRP 113 HE1 -0.03 0.18 0.01 -0.04 10.20 10.32 3hstB1 TRP 113 HE3 -0.02 0.03 -0.21 -0.04 7.59 7.35 3hstB1 TRP 113 HZ2 -0.01 -0.06 -0.03 -0.04 7.44 7.31 3hstB1 TRP 113 HZ3 -0.01 0.03 -0.07 -0.04 7.13 7.04 3hstB1 TRP 113 HH2 -0.01 -0.01 -0.03 -0.04 7.19 7.10 3hstB1 VAL 114 H -0.88 0.61 0.33 -0.55 8.24 7.76 3hstB1 VAL 114 HA -0.65 0.18 0.75 -0.75 4.13 3.66 3hstB1 VAL 114 HB -0.35 0.02 -0.01 -0.04 2.12 1.75 3hstB1 VAL 114 HG13 -0.17 0.02 -0.14 -0.04 0.97 0.64 3hstB1 VAL 114 HG23 -0.29 0.03 -0.32 -0.04 0.95 0.32 3hstB1 PRO 115 HA -0.60 0.08 0.43 -0.51 4.44 3.83 3hstB1 PRO 115 HB2 -0.17 -0.10 -0.03 -0.04 2.28 1.93 3hstB1 PRO 115 HB3 -0.06 0.06 0.11 -0.04 2.02 2.09 3hstB1 PRO 115 HG2 -0.13 0.09 0.05 -0.04 2.03 2.00 3hstB1 PRO 115 HG3 -0.14 0.09 0.07 -0.04 2.03 2.00 3hstB1 PRO 115 HD2 -0.35 0.12 0.15 -0.04 3.68 3.56 3hstB1 PRO 115 HD3 -0.55 0.21 0.18 -0.04 3.65 3.45 3hstB1 ARG 116 H -0.06 0.18 0.19 -0.55 8.46 8.22 3hstB1 ARG 116 HA -0.09 0.07 0.33 -0.75 4.34 3.89 3hstB1 ARG 116 HB2 0.02 0.04 0.19 -0.04 1.90 2.11 3hstB1 ARG 116 HB3 -0.00 0.02 0.11 -0.04 1.80 1.89 3hstB1 ARG 116 HG2 -0.00 0.04 -0.11 -0.04 1.67 1.55 3hstB1 ARG 116 HG3 -0.01 -0.05 0.05 -0.04 1.67 1.62 3hstB1 ARG 116 HD2 0.04 -0.02 0.04 -0.04 3.22 3.24 3hstB1 ARG 116 HD3 0.04 0.03 0.03 -0.04 3.22 3.28 3hstB1 ALA 117 H -0.07 0.07 -0.30 -0.55 8.40 7.55 3hstB1 ALA 117 HA -0.05 0.07 0.32 -0.75 4.34 3.93 3hstB1 ALA 117 HB3 -0.04 0.03 0.04 -0.04 1.41 1.39 3hstB1 ARG 118 H -0.15 0.57 -0.53 -0.55 8.46 7.80 3hstB1 ARG 118 HA -0.09 0.23 1.02 -0.75 4.34 4.74 3hstB1 ARG 118 HB2 -0.18 0.03 0.10 -0.04 1.90 1.81 3hstB1 ARG 118 HB3 -0.13 0.02 0.16 -0.04 1.80 1.81 3hstB1 ARG 118 HG2 -0.11 0.06 -0.07 -0.04 1.67 1.51 3hstB1 ARG 118 HG3 -0.11 -0.17 -0.38 -0.04 1.67 0.96 3hstB1 ARG 118 HD2 -0.10 0.01 -0.03 -0.04 3.22 3.06 3hstB1 ARG 118 HD3 -0.19 -0.04 0.01 -0.04 3.22 2.97 3hstB1 ASN 119 H -0.06 0.41 -0.15 -0.55 8.53 8.18 3hstB1 ASN 119 HA 0.04 0.16 0.54 -0.75 4.76 4.75 3hstB1 ASN 119 HB2 -0.10 0.13 -0.25 -0.04 2.88 2.62 3hstB1 ASN 119 HB3 -0.03 -0.02 0.03 -0.04 2.79 2.72 3hstB1 ASN 119 HD21 0.02 0.48 0.15 -0.04 7.03 7.63 3hstB1 ASN 119 HD22 -0.02 -0.15 0.06 -0.04 7.74 7.58 3hstB1 THR 120 H -0.03 0.22 -0.07 -0.55 8.28 7.86 3hstB1 THR 120 HA -0.02 0.02 0.19 -0.75 4.39 3.82 3hstB1 THR 120 HB -0.20 0.04 -0.23 -0.04 4.32 3.89 3hstB1 THR 120 HG23 -0.09 0.05 0.04 -0.04 1.22 1.17 3hstB1 TYR 121 H 0.23 0.15 -0.31 -0.55 8.29 7.80 3hstB1 TYR 121 HA 0.11 0.16 0.64 -0.75 4.56 4.71 3hstB1 TYR 121 HB2 0.28 -0.03 0.02 -0.04 3.06 3.30 3hstB1 TYR 121 HB3 0.18 0.04 -0.07 -0.04 2.98 3.10 3hstB1 TYR 121 HD2 0.27 -0.01 -0.06 -0.04 7.15 7.31 3hstB1 TYR 121 HE2 0.24 0.04 -0.06 -0.04 6.85 7.03 3hstB1 ALA 122 H 0.21 0.43 0.03 -0.55 8.40 8.52 3hstB1 ALA 122 HA 0.12 0.11 0.18 -0.75 4.34 3.99 3hstB1 ALA 122 HB3 0.11 0.04 -0.23 -0.04 1.41 1.29 3hstB1 ASP 123 H 0.07 0.44 -0.13 -0.55 8.40 8.23 3hstB1 ASP 123 HA 0.04 0.00 0.30 -0.75 4.63 4.22 3hstB1 ASP 123 HB2 0.02 0.04 -0.12 -0.04 2.71 2.61 3hstB1 ASP 123 HB3 0.01 0.06 -0.08 -0.04 2.70 2.65 3hstB1 ARG 124 H 0.04 0.37 -0.37 -0.55 8.46 7.95 3hstB1 ARG 124 HA 0.01 0.03 0.31 -0.75 4.34 3.94 3hstB1 ARG 124 HB2 0.00 0.10 0.10 -0.04 1.90 2.06 3hstB1 ARG 124 HB3 0.04 0.10 0.04 -0.04 1.80 1.94 3hstB1 ARG 124 HG2 0.02 0.03 -0.04 -0.04 1.67 1.63 3hstB1 ARG 124 HG3 0.02 -0.00 -0.30 -0.04 1.67 1.35 3hstB1 ARG 124 HD2 0.01 -0.08 0.06 -0.04 3.22 3.16 3hstB1 ARG 124 HD3 0.00 0.01 0.00 -0.04 3.22 3.19 3hstB1 LEU 125 H 0.06 0.26 -0.48 -0.55 8.37 7.67 3hstB1 LEU 125 HA 0.02 0.07 0.34 -0.75 4.35 4.03 3hstB1 LEU 125 HB2 0.06 0.08 0.20 -0.04 1.64 1.93 3hstB1 LEU 125 HB3 0.03 -0.00 0.12 -0.04 1.64 1.75 3hstB1 LEU 125 HG 0.01 -0.01 0.03 -0.04 1.64 1.63 3hstB1 LEU 125 HD13 0.03 -0.00 -0.03 -0.04 0.93 0.88 3hstB1 LEU 125 HD23 0.04 0.06 0.02 -0.04 0.89 0.97 3hstB1 ALA 126 H 0.05 0.60 -0.14 -0.55 8.40 8.36 3hstB1 ALA 126 HA 0.03 -0.03 0.06 -0.75 4.34 3.64 3hstB1 ALA 126 HB3 0.06 0.02 -0.14 -0.04 1.41 1.31 3hstB1 ASN 127 H 0.03 0.70 -0.27 -0.55 8.53 8.44 3hstB1 ASN 127 HA 0.02 -0.02 0.30 -0.75 4.76 4.30 3hstB1 ASN 127 HB2 0.01 0.12 0.09 -0.04 2.88 3.06 3hstB1 ASN 127 HB3 0.01 -0.02 -0.09 -0.04 2.79 2.65 3hstB1 ASN 127 HD21 0.01 -0.07 -0.11 -0.04 7.03 6.83 3hstB1 ASN 127 HD22 0.01 0.01 -0.16 -0.04 7.74 7.55 3hstB1 ASP 128 H 0.01 0.56 -0.28 -0.55 8.40 8.14 3hstB1 ASP 128 HA -0.00 0.02 0.36 -0.75 4.63 4.26 3hstB1 ASP 128 HB2 -0.00 0.10 0.10 -0.04 2.71 2.87 3hstB1 ASP 128 HB3 -0.01 -0.04 -0.04 -0.04 2.70 2.58 3hstB1 ALA 129 H -0.01 0.46 -0.32 -0.55 8.40 7.98 3hstB1 ALA 129 HA -0.04 0.06 0.50 -0.75 4.34 4.11 3hstB1 ALA 129 HB3 -0.07 0.00 -0.20 -0.04 1.41 1.10 3hstB1 MET 130 H -0.00 0.68 -0.09 -0.55 8.47 8.51 3hstB1 MET 130 HA 0.00 0.06 0.05 -0.75 4.52 3.89 3hstB1 MET 130 HB2 0.01 0.15 0.04 -0.04 2.15 2.31 3hstB1 MET 130 HB3 0.01 -0.02 -0.31 -0.04 2.03 1.68 3hstB1 MET 130 HG2 0.03 0.02 -0.09 -0.04 2.63 2.54 3hstB1 MET 130 HG3 0.03 0.04 -0.05 -0.04 2.56 2.53 3hstB1 MET 130 HE3 0.02 -0.05 -0.46 -0.04 2.10 1.57 3hstB1 ASP 131 H 0.00 0.55 -0.23 -0.55 8.40 8.17 3hstB1 ASP 131 HA 0.00 -0.01 0.44 -0.75 4.63 4.32 3hstB1 ASP 131 HB2 -0.00 0.14 0.12 -0.04 2.71 2.93 3hstB1 ASP 131 HB3 0.00 -0.03 -0.02 -0.04 2.70 2.61 3hstB1 ALA 132 H -0.01 0.40 -0.34 -0.55 8.40 7.90 3hstB1 ALA 132 HA -0.01 0.01 0.22 -0.75 4.34 3.81 3hstB1 ALA 132 HB3 -0.01 0.02 0.11 -0.04 1.41 1.48 3hstB1 ALA 133 H -0.01 0.40 -0.34 -0.55 8.40 7.91 3hstB1 ALA 133 HA -0.01 0.02 0.38 -0.75 4.34 3.98 3hstB1 ALA 133 HB3 -0.00 -0.02 0.06 -0.04 1.41 1.41 3hstB1 ALA 134 H 0.00 0.55 -0.14 -0.55 8.40 8.26 3hstB1 ALA 134 HA 0.00 0.06 0.51 -0.75 4.34 4.16 3hstB1 ALA 134 HB3 0.01 -0.00 0.14 -0.04 1.41 1.51 3hstB1 GLN 135 H 0.00 0.47 0.08 -0.55 8.47 8.47 3hstB1 GLN 135 HA 0.00 0.02 0.36 -0.75 4.36 3.99 3hstB1 GLN 135 HB2 0.00 0.11 0.16 -0.04 2.15 2.38 3hstB1 GLN 135 HB3 -0.00 0.06 0.06 -0.04 2.02 2.09 3hstB1 GLN 135 HG2 -0.00 -0.03 -0.02 -0.04 2.40 2.31 3hstB1 GLN 135 HG3 -0.00 -0.01 0.00 -0.04 2.39 2.34 3hstB1 GLN 135 HE21 0.00 -0.03 0.00 -0.04 6.97 6.90 3hstB1 GLN 135 HE22 0.00 -0.01 -0.01 -0.04 7.69 7.63 3hstB1 SER 136 H -0.00 0.40 -0.57 -0.55 8.46 7.74 3hstB1 SER 136 HA -0.00 0.01 0.53 -0.75 4.49 4.28 3hstB1 SER 136 HB2 -0.00 -0.10 0.12 -0.04 3.95 3.92 3hstB1 SER 136 HB3 -0.00 0.36 0.16 -0.04 3.93 4.41 3hstB1 ALA 137 H 0.00 0.83 -0.24 -0.55 8.40 8.44 3hstB1 ALA 137 HA 0.00 0.00 0.77 -0.75 4.34 4.36 3hstB1 ALA 137 HB3 0.00 -0.01 0.27 -0.04 1.41 1.63 3hstB1 ALA 138 H 0.00 0.26 -0.68 -0.55 8.40 7.44 3hstB1 ALA 138 HA 0.00 0.11 0.19 -0.75 4.34 3.89 3hstB1 ALA 138 HB3 0.00 0.01 -0.02 -0.04 1.41 1.36