============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. HIS 7 0.900 50.396 -7.554 -5.993 -99.200 -91.000 PHE 19 1.000 28.622 -0.512 5.169 -99.200 -91.000 TRP 27 1.040 30.422 -16.034 15.822 -99.200 -91.000 TRP6 27 1.020 30.973 -18.020 16.973 -99.200 -91.000 PHE 36 1.000 28.724 -11.155 4.192 -99.200 -91.000 TYR 39 0.840 22.886 -13.764 1.623 -99.200 -91.000 TYR 43 0.840 37.906 -11.229 -6.098 -99.200 -91.000 PHE 63 1.000 34.702 -2.694 2.725 -99.200 -91.000 PHE 66 1.000 28.182 -11.943 -2.942 -99.200 -91.000 TYR 67 0.840 34.144 -14.128 -10.919 -99.200 -91.000 HIS 80 0.900 12.806 -4.442 -0.942 -99.200 -91.000 HIS 89 0.900 19.629 -11.477 23.811 -99.200 -91.000 HIS 90 0.900 24.614 -8.630 18.697 -99.200 -91.000 PHE 111 1.000 0.572 -3.709 -5.664 -99.200 -91.000 PHE 128 1.000 -2.452 2.117 4.249 -99.200 -91.000 PHE 131 1.000 -4.285 0.252 9.679 -99.200 -91.000 PHE 152 1.000 2.774 1.050 -6.097 -99.200 -91.000 PHE 155 1.000 2.186 2.454 8.737 -99.200 -91.000 HIS 169 0.900 -3.169 -10.337 1.588 -99.200 -91.000 PHE 185 1.000 7.404 -3.845 4.218 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dhsA4 MET 1 HA -0.00 -0.04 0.11 -0.75 4.52 3.83 2dhsA4 MET 1 HB2 -0.01 0.04 -0.07 -0.04 2.15 2.07 2dhsA4 MET 1 HB3 -0.01 -0.17 0.11 -0.04 2.03 1.92 2dhsA4 MET 1 HG2 -0.01 -0.00 0.02 -0.04 2.63 2.60 2dhsA4 MET 1 HG3 -0.02 0.01 0.00 -0.04 2.56 2.52 2dhsA4 MET 1 HE3 -0.06 0.00 -0.04 -0.04 2.10 1.97 2dhsA4 ASN 2 H 0.00 0.07 0.05 -0.55 8.53 8.11 2dhsA4 ASN 2 HA 0.00 0.00 0.40 -0.75 4.76 4.41 2dhsA4 ASN 2 HB2 0.01 0.01 0.11 -0.04 2.88 2.97 2dhsA4 ASN 2 HB3 0.01 -0.00 0.16 -0.04 2.79 2.92 2dhsA4 ASN 2 HD21 0.00 0.02 0.01 -0.04 7.03 7.02 2dhsA4 ASN 2 HD22 0.00 -0.00 -0.02 -0.04 7.74 7.68 2dhsA4 GLY 3 H 0.00 0.16 0.11 -0.55 8.43 8.16 2dhsA4 GLY 3 HA2 0.02 0.06 0.51 -0.51 4.01 4.09 2dhsA4 GLY 3 HA3 0.02 0.11 0.33 -0.51 4.01 3.95 2dhsA4 THR 4 H -0.00 0.20 -0.01 -0.55 8.28 7.92 2dhsA4 THR 4 HA -0.02 0.18 0.82 -0.75 4.39 4.62 2dhsA4 THR 4 HB -0.03 0.04 0.16 -0.04 4.32 4.45 2dhsA4 THR 4 HG23 -0.01 0.00 -0.01 -0.04 1.22 1.16 2dhsA4 LEU 5 H -0.02 0.38 -0.40 -0.55 8.37 7.78 2dhsA4 LEU 5 HA -0.05 0.14 0.39 -0.75 4.35 4.08 2dhsA4 LEU 5 HB2 0.00 -0.05 -0.15 -0.04 1.64 1.41 2dhsA4 LEU 5 HB3 0.03 0.09 -0.01 -0.04 1.64 1.71 2dhsA4 LEU 5 HG 0.01 -0.06 -0.15 -0.04 1.64 1.40 2dhsA4 LEU 5 HD13 0.05 0.02 -0.03 -0.04 0.93 0.93 2dhsA4 LEU 5 HD23 0.03 0.02 -0.06 -0.04 0.89 0.84 2dhsA4 ASP 6 H -0.09 0.02 -0.49 -0.55 8.40 7.29 2dhsA4 ASP 6 HA -0.13 0.01 0.27 -0.75 4.63 4.02 2dhsA4 ASP 6 HB2 -0.58 0.28 -0.15 -0.04 2.71 2.23 2dhsA4 ASP 6 HB3 -0.35 -0.02 0.05 -0.04 2.70 2.33 2dhsA4 HIS 7 H -0.19 0.17 -1.41 -0.55 8.41 6.44 2dhsA4 HIS 7 HA 0.02 0.06 0.42 -0.75 4.63 4.38 2dhsA4 HIS 7 HB2 0.02 -0.04 0.05 -0.04 3.26 3.25 2dhsA4 HIS 7 HB3 0.01 0.11 0.06 -0.04 3.20 3.34 2dhsA4 HIS 7 HD2 0.01 -0.04 0.08 -0.04 6.97 6.98 2dhsA4 HIS 7 HE1 0.00 -0.04 -0.02 -0.04 7.75 7.65 2dhsA4 PRO 8 HA 0.11 0.14 0.52 -0.51 4.44 4.70 2dhsA4 PRO 8 HB2 0.08 0.02 -0.07 -0.04 2.28 2.27 2dhsA4 PRO 8 HB3 0.06 0.02 0.04 -0.04 2.02 2.10 2dhsA4 PRO 8 HG2 0.05 0.06 -0.04 -0.04 2.03 2.06 2dhsA4 PRO 8 HG3 0.04 0.09 -0.01 -0.04 2.03 2.11 2dhsA4 PRO 8 HD2 0.07 0.15 0.07 -0.04 3.68 3.93 2dhsA4 PRO 8 HD3 0.04 0.06 -0.07 -0.04 3.65 3.63 2dhsA4 ASP 9 H 0.08 0.15 -0.11 -0.55 8.40 7.97 2dhsA4 ASP 9 HA 0.05 0.03 0.28 -0.75 4.63 4.24 2dhsA4 ASP 9 HB2 0.09 0.13 -0.52 -0.04 2.71 2.37 2dhsA4 ASP 9 HB3 0.08 0.00 0.10 -0.04 2.70 2.84 2dhsA4 GLN 10 H 0.09 0.64 -0.41 -0.55 8.47 8.24 2dhsA4 GLN 10 HA 0.01 0.02 0.26 -0.75 4.36 3.90 2dhsA4 GLN 10 HB2 0.02 0.12 0.10 -0.04 2.15 2.35 2dhsA4 GLN 10 HB3 0.02 -0.00 0.05 -0.04 2.02 2.05 2dhsA4 GLN 10 HG2 0.06 0.03 -0.14 -0.04 2.40 2.31 2dhsA4 GLN 10 HG3 0.06 -0.23 -0.68 -0.04 2.39 1.50 2dhsA4 GLN 10 HE21 0.03 0.03 -0.06 -0.04 6.97 6.93 2dhsA4 GLN 10 HE22 0.04 -0.03 -0.07 -0.04 7.69 7.60 2dhsA4 PRO 11 HA 0.02 0.18 0.44 -0.51 4.44 4.57 2dhsA4 PRO 11 HB2 0.08 -0.01 0.20 -0.04 2.28 2.51 2dhsA4 PRO 11 HB3 0.04 0.04 0.02 -0.04 2.02 2.07 2dhsA4 PRO 11 HG2 -0.05 0.01 -0.00 -0.04 2.03 1.94 2dhsA4 PRO 11 HG3 0.05 0.04 0.01 -0.04 2.03 2.09 2dhsA4 PRO 11 HD2 -0.14 0.07 0.04 -0.04 3.68 3.61 2dhsA4 PRO 11 HD3 0.06 0.07 -0.04 -0.04 3.65 3.69 2dhsA4 ASP 12 H -0.03 0.50 -0.60 -0.55 8.40 7.72 2dhsA4 ASP 12 HA -0.09 0.14 0.98 -0.75 4.63 4.92 2dhsA4 ASP 12 HB2 -0.06 0.08 -0.06 -0.04 2.71 2.63 2dhsA4 ASP 12 HB3 -0.08 -0.19 0.01 -0.04 2.70 2.39 2dhsA4 LEU 13 H -0.12 0.15 0.16 -0.55 8.37 8.02 2dhsA4 LEU 13 HA -0.04 0.15 0.45 -0.75 4.35 4.16 2dhsA4 LEU 13 HB2 -0.07 -0.05 0.07 -0.04 1.64 1.55 2dhsA4 LEU 13 HB3 -0.04 0.06 0.09 -0.04 1.64 1.71 2dhsA4 LEU 13 HG -0.14 -0.04 0.18 -0.04 1.64 1.60 2dhsA4 LEU 13 HD13 -0.07 0.00 0.05 -0.04 0.93 0.88 2dhsA4 LEU 13 HD23 -0.04 0.01 -0.04 -0.04 0.89 0.78 2dhsA4 ASP 14 H -0.07 -0.24 0.02 -0.55 8.40 7.56 2dhsA4 ASP 14 HA -0.02 0.24 0.71 -0.75 4.63 4.81 2dhsA4 ASP 14 HB2 -0.03 0.04 -0.13 -0.04 2.71 2.55 2dhsA4 ASP 14 HB3 -0.04 -0.10 0.01 -0.04 2.70 2.53 2dhsA4 ALA 15 H -0.06 -0.28 0.07 -0.55 8.40 7.58 2dhsA4 ALA 15 HA -0.01 0.01 0.21 -0.75 4.34 3.80 2dhsA4 ALA 15 HB3 0.00 0.07 -0.04 -0.04 1.41 1.40 2dhsA4 ILE 16 H 0.08 0.24 0.21 -0.55 8.25 8.22 2dhsA4 ILE 16 HA 0.03 0.17 0.48 -0.75 4.18 4.11 2dhsA4 ILE 16 HB 0.01 -0.06 -0.51 -0.04 1.89 1.28 2dhsA4 ILE 16 HG12 -0.02 0.13 0.13 -0.04 1.49 1.69 2dhsA4 ILE 16 HG13 -0.06 -0.02 -0.04 -0.04 1.21 1.05 2dhsA4 ILE 16 HG23 -0.00 -0.06 -0.25 -0.04 0.93 0.58 2dhsA4 ILE 16 HD13 -0.01 -0.06 0.04 -0.04 0.88 0.80 2dhsA4 LYS 17 H 0.04 0.23 0.18 -0.55 8.42 8.32 2dhsA4 LYS 17 HA 0.12 0.40 1.20 -0.75 4.32 5.30 2dhsA4 LYS 17 HB2 0.06 -0.01 0.10 -0.04 1.87 1.99 2dhsA4 LYS 17 HB3 0.11 -0.04 -0.01 -0.04 1.79 1.81 2dhsA4 LYS 17 HG2 0.15 0.05 0.00 -0.04 1.46 1.62 2dhsA4 LYS 17 HG3 0.09 -0.02 -0.20 -0.04 1.46 1.28 2dhsA4 LYS 17 HD2 0.04 0.01 -0.05 -0.04 1.69 1.65 2dhsA4 LYS 17 HD3 0.06 -0.03 -0.05 -0.04 1.68 1.62 2dhsA4 LYS 17 HE2 0.11 -0.01 -0.07 -0.04 2.99 2.98 2dhsA4 LYS 17 HE3 0.07 0.01 -0.07 -0.04 2.99 2.96 2dhsA4 MET 18 H 0.11 0.69 0.45 -0.55 8.47 9.18 2dhsA4 MET 18 HA 0.09 -0.02 1.14 -0.75 4.52 4.98 2dhsA4 MET 18 HB2 0.06 -0.05 0.06 -0.04 2.15 2.17 2dhsA4 MET 18 HB3 0.07 0.12 -0.02 -0.04 2.03 2.16 2dhsA4 MET 18 HG2 -0.03 0.05 -0.11 -0.04 2.63 2.50 2dhsA4 MET 18 HG3 -0.00 -0.09 -0.46 -0.04 2.56 1.97 2dhsA4 MET 18 HE3 -0.51 0.00 -0.14 -0.04 2.10 1.41 2dhsA4 PHE 19 H 0.20 0.69 0.55 -0.55 8.34 9.23 2dhsA4 PHE 19 HA 0.12 0.27 1.17 -0.75 4.62 5.42 2dhsA4 PHE 19 HB2 0.05 -0.15 -0.03 -0.04 3.15 2.98 2dhsA4 PHE 19 HB3 0.05 -0.01 0.04 -0.04 3.06 3.10 2dhsA4 PHE 19 HD2 0.06 -0.01 -0.19 -0.04 7.28 7.10 2dhsA4 PHE 19 HE2 0.02 0.00 -0.07 -0.04 7.38 7.29 2dhsA4 PHE 19 HZ 0.05 -0.01 -0.07 -0.04 7.32 7.25 2dhsA4 VAL 20 H -0.21 0.50 0.41 -0.55 8.24 8.40 2dhsA4 VAL 20 HA 0.17 0.17 1.15 -0.75 4.13 4.87 2dhsA4 VAL 20 HB 0.12 0.25 0.16 -0.04 2.12 2.61 2dhsA4 VAL 20 HG13 0.30 0.02 -0.18 -0.04 0.97 1.07 2dhsA4 VAL 20 HG23 0.10 -0.04 -0.09 -0.04 0.95 0.88 2dhsA4 GLY 21 H 0.14 0.62 0.27 -0.55 8.43 8.91 2dhsA4 GLY 21 HA2 0.15 0.11 1.01 -0.51 4.01 4.77 2dhsA4 GLY 21 HA3 0.16 0.00 0.25 -0.51 4.01 3.91 2dhsA4 GLN 22 H 0.11 0.17 0.11 -0.55 8.47 8.31 2dhsA4 GLN 22 HA 0.12 0.03 0.41 -0.75 4.36 4.17 2dhsA4 GLN 22 HB2 0.09 -0.09 -0.11 -0.04 2.15 2.00 2dhsA4 GLN 22 HB3 0.10 0.15 0.20 -0.04 2.02 2.42 2dhsA4 GLN 22 HG2 0.07 0.00 0.06 -0.04 2.40 2.49 2dhsA4 GLN 22 HG3 0.23 0.08 0.08 -0.04 2.39 2.73 2dhsA4 GLN 22 HE21 0.02 -0.03 0.01 -0.04 6.97 6.94 2dhsA4 GLN 22 HE22 -0.03 0.02 0.02 -0.04 7.69 7.66 2dhsA4 VAL 23 H 0.07 0.25 0.16 -0.55 8.24 8.17 2dhsA4 VAL 23 HA 0.04 0.32 0.91 -0.75 4.13 4.65 2dhsA4 VAL 23 HB 0.06 0.02 -0.22 -0.04 2.12 1.93 2dhsA4 VAL 23 HG13 0.05 0.01 -0.22 -0.04 0.97 0.77 2dhsA4 VAL 23 HG23 0.03 0.01 -0.17 -0.04 0.95 0.78 2dhsA4 PRO 24 HA -0.35 0.05 0.38 -0.51 4.44 4.00 2dhsA4 PRO 24 HB2 0.10 -0.02 0.20 -0.04 2.28 2.52 2dhsA4 PRO 24 HB3 -0.20 0.02 0.10 -0.04 2.02 1.90 2dhsA4 PRO 24 HG2 0.03 0.04 0.06 -0.04 2.03 2.12 2dhsA4 PRO 24 HG3 -0.51 0.06 0.03 -0.04 2.03 1.57 2dhsA4 PRO 24 HD2 0.01 0.07 0.09 -0.04 3.68 3.81 2dhsA4 PRO 24 HD3 -0.05 0.35 0.04 -0.04 3.65 3.94 2dhsA4 ARG 25 H -0.07 0.28 0.33 -0.55 8.46 8.45 2dhsA4 ARG 25 HA 0.04 0.10 0.36 -0.75 4.34 4.09 2dhsA4 ARG 25 HB2 -0.01 0.00 0.03 -0.04 1.90 1.88 2dhsA4 ARG 25 HB3 0.01 -0.00 0.09 -0.04 1.80 1.86 2dhsA4 ARG 25 HG2 0.01 0.45 0.08 -0.04 1.67 2.17 2dhsA4 ARG 25 HG3 0.02 -0.16 0.00 -0.04 1.67 1.50 2dhsA4 ARG 25 HD2 0.02 -0.07 -0.08 -0.04 3.22 3.05 2dhsA4 ARG 25 HD3 0.04 0.06 -0.15 -0.04 3.22 3.13 2dhsA4 THR 26 H -0.13 -0.03 -0.86 -0.55 8.28 6.70 2dhsA4 THR 26 HA -0.15 0.08 0.35 -0.75 4.39 3.91 2dhsA4 THR 26 HB -0.24 -0.03 0.02 -0.04 4.32 4.03 2dhsA4 THR 26 HG23 -0.77 -0.00 -0.12 -0.04 1.22 0.30 2dhsA4 TRP 27 H 0.00 0.14 -0.36 -0.55 7.97 7.20 2dhsA4 TRP 27 HA -0.02 0.09 0.45 -0.75 4.62 4.39 2dhsA4 TRP 27 HB2 -0.02 0.11 -0.02 -0.04 3.23 3.25 2dhsA4 TRP 27 HB3 -0.02 -0.20 0.12 -0.04 3.23 3.09 2dhsA4 TRP 27 HD1 -0.04 0.17 0.02 -0.04 7.22 7.33 2dhsA4 TRP 27 HE1 -0.03 0.00 -0.01 -0.04 10.20 10.12 2dhsA4 TRP 27 HE3 -0.01 -0.05 0.01 -0.04 7.59 7.50 2dhsA4 TRP 27 HZ2 -0.01 0.00 -0.02 -0.04 7.44 7.37 2dhsA4 TRP 27 HZ3 -0.01 -0.00 -0.02 -0.04 7.13 7.06 2dhsA4 TRP 27 HH2 -0.01 0.01 -0.02 -0.04 7.19 7.13 2dhsA4 SER 28 H 0.33 0.02 0.09 -0.55 8.46 8.36 2dhsA4 SER 28 HA 0.08 0.31 0.68 -0.75 4.49 4.81 2dhsA4 SER 28 HB2 0.09 -0.11 0.08 -0.04 3.95 3.97 2dhsA4 SER 28 HB3 0.05 -0.12 0.19 -0.04 3.93 4.01 2dhsA4 GLU 29 H 0.04 0.19 0.16 -0.55 8.60 8.43 2dhsA4 GLU 29 HA 0.03 0.17 0.46 -0.75 4.29 4.20 2dhsA4 GLU 29 HB2 0.00 0.08 0.13 -0.04 2.09 2.27 2dhsA4 GLU 29 HB3 -0.01 -0.02 0.10 -0.04 1.99 2.03 2dhsA4 GLU 29 HG2 -0.03 -0.02 -0.11 -0.04 2.34 2.14 2dhsA4 GLU 29 HG3 -0.03 -0.00 -0.01 -0.04 2.34 2.26 2dhsA4 LYS 30 H 0.01 0.10 0.02 -0.55 8.42 8.00 2dhsA4 LYS 30 HA -0.01 0.12 0.34 -0.75 4.32 4.02 2dhsA4 LYS 30 HB2 -0.01 0.06 0.11 -0.04 1.87 1.99 2dhsA4 LYS 30 HB3 0.00 -0.06 0.11 -0.04 1.79 1.80 2dhsA4 LYS 30 HG2 -0.02 0.01 -0.26 -0.04 1.46 1.16 2dhsA4 LYS 30 HG3 -0.02 0.02 -0.01 -0.04 1.46 1.40 2dhsA4 LYS 30 HD2 -0.02 0.02 0.00 -0.04 1.69 1.66 2dhsA4 LYS 30 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.61 2dhsA4 LYS 30 HE2 -0.02 0.01 -0.03 -0.04 2.99 2.91 2dhsA4 LYS 30 HE3 -0.02 0.03 -0.02 -0.04 2.99 2.94 2dhsA4 ASP 31 H 0.01 0.05 -0.29 -0.55 8.40 7.62 2dhsA4 ASP 31 HA -0.06 0.10 0.33 -0.75 4.63 4.24 2dhsA4 ASP 31 HB2 -0.21 0.07 0.01 -0.04 2.71 2.53 2dhsA4 ASP 31 HB3 -0.09 0.01 0.05 -0.04 2.70 2.63 2dhsA4 LEU 32 H 0.02 0.16 -0.68 -0.55 8.37 7.32 2dhsA4 LEU 32 HA -0.00 0.05 0.27 -0.75 4.35 3.91 2dhsA4 LEU 32 HB2 0.08 0.15 0.06 -0.04 1.64 1.89 2dhsA4 LEU 32 HB3 0.08 0.22 0.11 -0.04 1.64 2.01 2dhsA4 LEU 32 HG 0.29 -0.06 -0.17 -0.04 1.64 1.66 2dhsA4 LEU 32 HD13 0.09 0.00 -0.14 -0.04 0.93 0.85 2dhsA4 LEU 32 HD23 0.12 -0.01 -0.18 -0.04 0.89 0.78 2dhsA4 ARG 33 H 0.05 0.43 -0.24 -0.55 8.46 8.14 2dhsA4 ARG 33 HA 0.37 0.02 0.31 -0.75 4.34 4.29 2dhsA4 ARG 33 HB2 0.02 -0.04 -0.03 -0.04 1.90 1.80 2dhsA4 ARG 33 HB3 0.01 -0.01 0.02 -0.04 1.80 1.77 2dhsA4 ARG 33 HG2 -0.00 0.09 0.17 -0.04 1.67 1.89 2dhsA4 ARG 33 HG3 0.00 0.02 -0.01 -0.04 1.67 1.64 2dhsA4 ARG 33 HD2 -0.05 -0.03 -0.03 -0.04 3.22 3.07 2dhsA4 ARG 33 HD3 -0.03 -0.02 0.00 -0.04 3.22 3.13 2dhsA4 GLU 34 H 0.01 0.30 -0.47 -0.55 8.60 7.90 2dhsA4 GLU 34 HA 0.00 0.02 0.35 -0.75 4.29 3.90 2dhsA4 GLU 34 HB2 -0.08 0.23 0.11 -0.04 2.09 2.31 2dhsA4 GLU 34 HB3 -0.06 -0.02 0.02 -0.04 1.99 1.89 2dhsA4 GLU 34 HG2 -0.04 -0.03 0.02 -0.04 2.34 2.25 2dhsA4 GLU 34 HG3 -0.04 0.07 0.10 -0.04 2.34 2.43 2dhsA4 LEU 35 H -0.06 0.36 -0.38 -0.55 8.37 7.74 2dhsA4 LEU 35 HA -0.09 0.06 0.32 -0.75 4.35 3.88 2dhsA4 LEU 35 HB2 -0.57 0.06 0.02 -0.04 1.64 1.11 2dhsA4 LEU 35 HB3 -0.24 -0.01 -0.02 -0.04 1.64 1.33 2dhsA4 LEU 35 HG -0.13 0.11 0.10 -0.04 1.64 1.68 2dhsA4 LEU 35 HD13 -0.14 -0.02 -0.05 -0.04 0.93 0.68 2dhsA4 LEU 35 HD23 -0.14 -0.02 -0.05 -0.04 0.89 0.64 2dhsA4 PHE 36 H 0.05 0.25 -0.29 -0.55 8.34 7.79 2dhsA4 PHE 36 HA 0.46 0.10 0.40 -0.75 4.62 4.83 2dhsA4 PHE 36 HB2 0.02 0.09 0.01 -0.04 3.15 3.23 2dhsA4 PHE 36 HB3 0.18 -0.08 -0.07 -0.04 3.06 3.06 2dhsA4 PHE 36 HD2 0.02 0.01 -0.10 -0.04 7.28 7.16 2dhsA4 PHE 36 HE2 -0.02 -0.02 -0.21 -0.04 7.38 7.10 2dhsA4 PHE 36 HZ -0.02 -0.02 -0.18 -0.04 7.32 7.06 2dhsA4 GLU 37 H 0.16 0.42 -0.33 -0.55 8.60 8.31 2dhsA4 GLU 37 HA 0.13 0.10 0.46 -0.75 4.29 4.23 2dhsA4 GLU 37 HB2 0.04 0.21 0.17 -0.04 2.09 2.47 2dhsA4 GLU 37 HB3 0.04 -0.04 0.07 -0.04 1.99 2.02 2dhsA4 GLU 37 HG2 0.01 -0.08 0.05 -0.04 2.34 2.28 2dhsA4 GLU 37 HG3 0.05 0.20 -0.13 -0.04 2.34 2.42 2dhsA4 GLN 38 H 0.06 0.34 -0.50 -0.55 8.47 7.83 2dhsA4 GLN 38 HA -0.06 0.03 0.36 -0.75 4.36 3.94 2dhsA4 GLN 38 HB2 -0.37 0.16 0.03 -0.04 2.15 1.92 2dhsA4 GLN 38 HB3 -0.25 -0.04 0.12 -0.04 2.02 1.80 2dhsA4 GLN 38 HG2 -0.08 -0.07 0.01 -0.04 2.40 2.21 2dhsA4 GLN 38 HG3 -0.07 0.19 0.07 -0.04 2.39 2.55 2dhsA4 GLN 38 HE21 -0.09 0.11 0.11 -0.04 6.97 7.05 2dhsA4 GLN 38 HE22 -0.10 -0.05 0.01 -0.04 7.69 7.52 2dhsA4 TYR 39 H 0.31 0.27 -0.87 -0.55 8.29 7.45 2dhsA4 TYR 39 HA 0.08 0.17 0.80 -0.75 4.56 4.86 2dhsA4 TYR 39 HB2 0.35 0.12 -0.04 -0.04 3.06 3.45 2dhsA4 TYR 39 HB3 0.03 -0.11 -0.01 -0.04 2.98 2.86 2dhsA4 TYR 39 HD2 0.12 -0.02 0.01 -0.04 7.15 7.23 2dhsA4 TYR 39 HE2 -0.02 0.07 -0.08 -0.04 6.85 6.77 2dhsA4 GLY 40 H 0.33 0.32 -0.05 -0.55 8.43 8.48 2dhsA4 GLY 40 HA2 0.18 0.05 0.24 -0.51 4.01 3.98 2dhsA4 GLY 40 HA3 0.35 -0.02 0.54 -0.51 4.01 4.36 2dhsA4 ALA 41 H 0.29 0.07 0.13 -0.55 8.40 8.34 2dhsA4 ALA 41 HA 0.06 0.19 0.84 -0.75 4.34 4.67 2dhsA4 ALA 41 HB3 0.15 0.00 0.11 -0.04 1.41 1.63 2dhsA4 VAL 42 H -0.12 0.21 0.12 -0.55 8.24 7.90 2dhsA4 VAL 42 HA -0.85 0.05 0.52 -0.75 4.13 3.10 2dhsA4 VAL 42 HB -0.20 0.04 -0.12 -0.04 2.12 1.79 2dhsA4 VAL 42 HG13 -0.51 -0.02 -0.11 -0.04 0.97 0.29 2dhsA4 VAL 42 HG23 -0.20 0.04 -0.18 -0.04 0.95 0.57 2dhsA4 TYR 43 H -0.15 0.27 0.18 -0.55 8.29 8.04 2dhsA4 TYR 43 HA -0.10 0.17 0.82 -0.75 4.56 4.70 2dhsA4 TYR 43 HB2 0.02 -0.03 -0.32 -0.04 3.06 2.68 2dhsA4 TYR 43 HB3 -0.01 0.05 -0.03 -0.04 2.98 2.95 2dhsA4 TYR 43 HD2 -0.05 -0.00 -0.06 -0.04 7.15 6.99 2dhsA4 TYR 43 HE2 -0.03 -0.00 -0.02 -0.04 6.85 6.76 2dhsA4 GLU 44 H 0.09 0.38 0.29 -0.55 8.60 8.82 2dhsA4 GLU 44 HA -0.19 0.21 1.03 -0.75 4.29 4.59 2dhsA4 GLU 44 HB2 0.02 0.05 -0.05 -0.04 2.09 2.07 2dhsA4 GLU 44 HB3 0.12 -0.04 0.14 -0.04 1.99 2.17 2dhsA4 GLU 44 HG2 -0.06 -0.02 -0.27 -0.04 2.34 1.94 2dhsA4 GLU 44 HG3 -0.08 0.04 0.03 -0.04 2.34 2.29 2dhsA4 ILE 45 H -0.18 0.27 0.18 -0.55 8.25 7.97 2dhsA4 ILE 45 HA -0.35 0.26 1.07 -0.75 4.18 4.42 2dhsA4 ILE 45 HB -0.18 -0.01 0.03 -0.04 1.89 1.69 2dhsA4 ILE 45 HG12 -0.50 0.02 -0.06 -0.04 1.49 0.91 2dhsA4 ILE 45 HG13 -0.28 -0.06 -0.56 -0.04 1.21 0.27 2dhsA4 ILE 45 HG23 -0.22 0.00 -0.24 -0.04 0.93 0.44 2dhsA4 ILE 45 HD13 -0.16 0.00 -0.13 -0.04 0.88 0.55 2dhsA4 ASN 46 H -0.68 0.56 0.31 -0.55 8.53 8.18 2dhsA4 ASN 46 HA -0.25 0.16 0.96 -0.75 4.76 4.88 2dhsA4 ASN 46 HB2 -1.42 0.00 0.09 -0.04 2.88 1.51 2dhsA4 ASN 46 HB3 -0.24 0.02 -0.01 -0.04 2.79 2.52 2dhsA4 ASN 46 HD21 0.08 -0.00 -0.04 -0.04 7.03 7.03 2dhsA4 ASN 46 HD22 0.02 0.01 -0.05 -0.04 7.74 7.68 2dhsA4 VAL 47 H -0.12 0.25 0.20 -0.55 8.24 8.02 2dhsA4 VAL 47 HA -0.09 0.18 1.09 -0.75 4.13 4.56 2dhsA4 VAL 47 HB -0.03 0.07 0.14 -0.04 2.12 2.26 2dhsA4 VAL 47 HG13 -0.00 -0.01 -0.06 -0.04 0.97 0.86 2dhsA4 VAL 47 HG23 -0.05 0.01 -0.19 -0.04 0.95 0.69 2dhsA4 LEU 48 H 0.02 0.39 0.24 -0.55 8.37 8.47 2dhsA4 LEU 48 HA 0.05 0.15 0.52 -0.75 4.35 4.33 2dhsA4 LEU 48 HB2 0.07 -0.03 0.20 -0.04 1.64 1.83 2dhsA4 LEU 48 HB3 0.07 -0.01 0.22 -0.04 1.64 1.88 2dhsA4 LEU 48 HG 0.13 0.01 0.04 -0.04 1.64 1.78 2dhsA4 LEU 48 HD13 0.16 0.01 -0.09 -0.04 0.93 0.97 2dhsA4 LEU 48 HD23 0.17 0.00 0.04 -0.04 0.89 1.06 2dhsA4 ARG 49 H 0.01 0.21 -0.93 -0.55 8.46 7.19 2dhsA4 ARG 49 HA 0.02 0.17 0.96 -0.75 4.34 4.74 2dhsA4 ARG 49 HB2 0.01 0.03 0.04 -0.04 1.90 1.95 2dhsA4 ARG 49 HB3 0.01 0.10 -0.03 -0.04 1.80 1.84 2dhsA4 ARG 49 HG2 0.02 -0.11 -0.17 -0.04 1.67 1.38 2dhsA4 ARG 49 HG3 0.02 0.08 -0.05 -0.04 1.67 1.68 2dhsA4 ARG 49 HD2 0.02 0.18 0.06 -0.04 3.22 3.44 2dhsA4 ARG 49 HD3 0.03 0.01 -0.22 -0.04 3.22 3.00 2dhsA4 ASP 50 H 0.01 0.15 0.20 -0.55 8.40 8.22 2dhsA4 ASP 50 HA 0.01 0.20 0.65 -0.75 4.63 4.73 2dhsA4 ASP 50 HB2 0.01 0.12 -0.25 -0.04 2.71 2.55 2dhsA4 ASP 50 HB3 0.01 -0.16 -0.00 -0.04 2.70 2.50 2dhsA4 ARG 51 H 0.01 0.09 0.24 -0.55 8.46 8.25 2dhsA4 ARG 51 HA 0.01 -0.02 0.35 -0.75 4.34 3.93 2dhsA4 ARG 51 HB2 0.00 0.19 -0.10 -0.04 1.90 1.96 2dhsA4 ARG 51 HB3 0.00 0.02 0.20 -0.04 1.80 1.99 2dhsA4 ARG 51 HG2 0.01 0.05 -0.02 -0.04 1.67 1.67 2dhsA4 ARG 51 HG3 0.01 -0.12 -0.06 -0.04 1.67 1.46 2dhsA4 ARG 51 HD2 -0.00 0.02 -0.02 -0.04 3.22 3.17 2dhsA4 ARG 51 HD3 0.00 -0.02 -0.05 -0.04 3.22 3.12 2dhsA4 SER 52 H 0.01 -0.15 -0.15 -0.55 8.46 7.62 2dhsA4 SER 52 HA 0.00 0.17 0.49 -0.75 4.49 4.40 2dhsA4 SER 52 HB2 0.00 -0.02 0.17 -0.04 3.95 4.06 2dhsA4 SER 52 HB3 0.00 0.19 -0.14 -0.04 3.93 3.95 2dhsA4 GLN 53 H 0.01 -0.15 0.02 -0.55 8.47 7.80 2dhsA4 GLN 53 HA 0.01 0.27 0.80 -0.75 4.36 4.68 2dhsA4 GLN 53 HB2 0.01 -0.04 0.12 -0.04 2.15 2.20 2dhsA4 GLN 53 HB3 0.01 0.09 0.10 -0.04 2.02 2.18 2dhsA4 GLN 53 HG2 0.02 0.11 -0.02 -0.04 2.40 2.46 2dhsA4 GLN 53 HG3 0.01 -0.08 -0.09 -0.04 2.39 2.19 2dhsA4 GLN 53 HE21 0.01 0.03 0.22 -0.04 6.97 7.19 2dhsA4 GLN 53 HE22 0.01 -0.14 0.17 -0.04 7.69 7.69 2dhsA4 ASN 54 H 0.01 0.09 0.11 -0.55 8.53 8.19 2dhsA4 ASN 54 HA 0.01 0.18 0.66 -0.75 4.76 4.86 2dhsA4 ASN 54 HB2 0.01 -0.01 0.07 -0.04 2.88 2.91 2dhsA4 ASN 54 HB3 0.01 -0.00 0.12 -0.04 2.79 2.88 2dhsA4 ASN 54 HD21 0.01 0.02 -0.26 -0.04 7.03 6.76 2dhsA4 ASN 54 HD22 0.01 -0.01 -0.10 -0.04 7.74 7.60 2dhsA4 PRO 55 HA 0.01 0.23 0.69 -0.51 4.44 4.87 2dhsA4 PRO 55 HB2 0.02 0.04 0.13 -0.04 2.28 2.43 2dhsA4 PRO 55 HB3 0.01 0.05 0.04 -0.04 2.02 2.08 2dhsA4 PRO 55 HG2 0.02 0.01 0.08 -0.04 2.03 2.09 2dhsA4 PRO 55 HG3 0.01 0.06 0.05 -0.04 2.03 2.11 2dhsA4 PRO 55 HD2 0.01 -0.02 -0.01 -0.04 3.68 3.63 2dhsA4 PRO 55 HD3 0.01 0.05 0.19 -0.04 3.65 3.86 2dhsA4 PRO 56 HA 0.01 -0.16 0.23 -0.51 4.44 4.01 2dhsA4 PRO 56 HB2 0.01 0.03 0.10 -0.04 2.28 2.39 2dhsA4 PRO 56 HB3 0.01 0.03 0.02 -0.04 2.02 2.04 2dhsA4 PRO 56 HG2 0.01 0.04 0.02 -0.04 2.03 2.05 2dhsA4 PRO 56 HG3 0.01 0.07 -0.02 -0.04 2.03 2.04 2dhsA4 PRO 56 HD2 0.01 0.36 0.04 -0.04 3.68 4.05 2dhsA4 PRO 56 HD3 0.01 0.18 -0.46 -0.04 3.65 3.34 2dhsA4 GLN 57 H 0.02 -0.11 0.12 -0.55 8.47 7.96 2dhsA4 GLN 57 HA 0.03 0.16 0.80 -0.75 4.36 4.59 2dhsA4 GLN 57 HB2 0.03 -0.03 0.19 -0.04 2.15 2.30 2dhsA4 GLN 57 HB3 0.04 -0.00 0.16 -0.04 2.02 2.17 2dhsA4 GLN 57 HG2 0.03 0.12 0.07 -0.04 2.40 2.58 2dhsA4 GLN 57 HG3 0.02 -0.14 -0.01 -0.04 2.39 2.23 2dhsA4 GLN 57 HE21 0.04 -0.02 0.01 -0.04 6.97 6.96 2dhsA4 GLN 57 HE22 0.04 0.06 0.07 -0.04 7.69 7.82 2dhsA4 SER 58 H 0.03 0.22 0.12 -0.55 8.46 8.28 2dhsA4 SER 58 HA 0.03 -0.04 0.52 -0.75 4.49 4.25 2dhsA4 SER 58 HB2 0.02 0.11 -0.08 -0.04 3.95 3.96 2dhsA4 SER 58 HB3 0.02 0.05 -0.02 -0.04 3.93 3.94 2dhsA4 LYS 59 H 0.04 0.02 0.11 -0.55 8.42 8.04 2dhsA4 LYS 59 HA 0.05 0.28 0.92 -0.75 4.32 4.81 2dhsA4 LYS 59 HB2 0.08 -0.08 0.07 -0.04 1.87 1.89 2dhsA4 LYS 59 HB3 0.06 0.10 0.08 -0.04 1.79 1.99 2dhsA4 LYS 59 HG2 0.06 0.10 -0.05 -0.04 1.46 1.53 2dhsA4 LYS 59 HG3 0.05 -0.20 -0.44 -0.04 1.46 0.83 2dhsA4 LYS 59 HD2 0.10 0.01 0.07 -0.04 1.69 1.82 2dhsA4 LYS 59 HD3 0.08 0.08 0.03 -0.04 1.68 1.83 2dhsA4 LYS 59 HE2 0.06 -0.39 0.22 -0.04 2.99 2.83 2dhsA4 LYS 59 HE3 0.07 0.07 0.10 -0.04 2.99 3.19 2dhsA4 GLY 60 H 0.06 -0.05 0.24 -0.55 8.43 8.14 2dhsA4 GLY 60 HA2 0.04 0.08 0.32 -0.51 4.01 3.95 2dhsA4 GLY 60 HA3 0.06 0.24 1.06 -0.51 4.01 4.87 2dhsA4 CYS 61 H 0.06 -0.05 0.27 -0.55 8.50 8.22 2dhsA4 CYS 61 HA 0.03 0.43 1.10 -0.75 4.58 5.39 2dhsA4 CYS 61 HB2 0.14 0.13 0.15 -0.04 2.97 3.36 2dhsA4 CYS 61 HB3 0.20 -0.05 0.02 -0.04 2.97 3.10 2dhsA4 CYS 62 H -0.21 0.44 0.36 -0.55 8.50 8.55 2dhsA4 CYS 62 HA -0.14 0.10 0.92 -0.75 4.58 4.71 2dhsA4 CYS 62 HB2 -0.17 0.21 0.11 -0.04 2.97 3.08 2dhsA4 CYS 62 HB3 -0.04 -0.07 -0.19 -0.04 2.97 2.62 2dhsA4 PHE 63 H -0.47 0.43 0.36 -0.55 8.34 8.11 2dhsA4 PHE 63 HA -0.26 0.38 1.34 -0.75 4.62 5.32 2dhsA4 PHE 63 HB2 -0.02 0.04 0.11 -0.04 3.15 3.23 2dhsA4 PHE 63 HB3 -0.21 -0.05 0.04 -0.04 3.06 2.79 2dhsA4 PHE 63 HD2 -0.09 -0.02 -0.06 -0.04 7.28 7.08 2dhsA4 PHE 63 HE2 -0.01 0.00 -0.07 -0.04 7.38 7.26 2dhsA4 PHE 63 HZ -0.00 0.02 -0.05 -0.04 7.32 7.25 2dhsA4 VAL 64 H -0.03 0.64 0.44 -0.55 8.24 8.75 2dhsA4 VAL 64 HA -0.27 0.25 1.15 -0.75 4.13 4.50 2dhsA4 VAL 64 HB -0.26 -0.03 0.02 -0.04 2.12 1.81 2dhsA4 VAL 64 HG13 -0.36 -0.00 -0.15 -0.04 0.97 0.41 2dhsA4 VAL 64 HG23 -1.38 0.01 -0.24 -0.04 0.95 -0.70 2dhsA4 THR 65 H -0.07 0.61 0.41 -0.55 8.28 8.68 2dhsA4 THR 65 HA 0.17 0.46 1.22 -0.75 4.39 5.49 2dhsA4 THR 65 HB 0.14 -0.11 0.24 -0.04 4.32 4.55 2dhsA4 THR 65 HG23 0.12 0.06 0.05 -0.04 1.22 1.40 2dhsA4 PHE 66 H 0.32 0.35 0.21 -0.55 8.34 8.66 2dhsA4 PHE 66 HA 0.11 0.15 0.80 -0.75 4.62 4.92 2dhsA4 PHE 66 HB2 0.03 0.01 -0.09 -0.04 3.15 3.07 2dhsA4 PHE 66 HB3 0.07 -0.21 0.00 -0.04 3.06 2.87 2dhsA4 PHE 66 HD2 0.05 -0.07 -0.30 -0.04 7.28 6.91 2dhsA4 PHE 66 HE2 0.07 -0.01 -0.39 -0.04 7.38 7.00 2dhsA4 PHE 66 HZ 0.21 0.17 -0.18 -0.04 7.32 7.48 2dhsA4 TYR 67 H 0.32 0.36 0.22 -0.55 8.29 8.64 2dhsA4 TYR 67 HA -0.02 0.16 0.89 -0.75 4.56 4.84 2dhsA4 TYR 67 HB2 -0.01 0.05 -0.13 -0.04 3.06 2.93 2dhsA4 TYR 67 HB3 0.06 0.07 -0.01 -0.04 2.98 3.07 2dhsA4 TYR 67 HD2 -0.09 -0.01 -0.05 -0.04 7.15 6.96 2dhsA4 TYR 67 HE2 -0.03 0.13 0.07 -0.04 6.85 6.98 2dhsA4 THR 68 H 0.26 0.09 0.11 -0.55 8.28 8.19 2dhsA4 THR 68 HA -0.08 0.23 1.01 -0.75 4.39 4.81 2dhsA4 THR 68 HB 0.07 -0.09 0.15 -0.04 4.32 4.41 2dhsA4 THR 68 HG23 0.16 0.05 -0.05 -0.04 1.22 1.34 2dhsA4 ARG 69 H -0.06 0.29 -0.02 -0.55 8.46 8.12 2dhsA4 ARG 69 HA -0.02 0.09 0.25 -0.75 4.34 3.91 2dhsA4 ARG 69 HB2 -0.03 0.11 -0.00 -0.04 1.90 1.94 2dhsA4 ARG 69 HB3 -0.04 0.04 0.01 -0.04 1.80 1.77 2dhsA4 ARG 69 HG2 -0.03 0.05 -0.17 -0.04 1.67 1.48 2dhsA4 ARG 69 HG3 -0.04 0.09 -0.03 -0.04 1.67 1.66 2dhsA4 ARG 69 HD2 -0.05 -0.29 0.12 -0.04 3.22 2.96 2dhsA4 ARG 69 HD3 -0.06 0.10 0.05 -0.04 3.22 3.27 2dhsA4 LYS 70 H -0.02 0.06 -0.26 -0.55 8.42 7.66 2dhsA4 LYS 70 HA -0.01 0.12 0.38 -0.75 4.32 4.06 2dhsA4 LYS 70 HB2 -0.01 0.03 0.09 -0.04 1.87 1.94 2dhsA4 LYS 70 HB3 0.01 -0.04 0.05 -0.04 1.79 1.77 2dhsA4 LYS 70 HG2 0.01 0.04 -0.20 -0.04 1.46 1.27 2dhsA4 LYS 70 HG3 0.00 0.02 0.04 -0.04 1.46 1.49 2dhsA4 LYS 70 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.64 2dhsA4 LYS 70 HD3 0.01 0.04 -0.02 -0.04 1.68 1.67 2dhsA4 LYS 70 HE2 -0.00 0.02 0.01 -0.04 2.99 2.98 2dhsA4 LYS 70 HE3 -0.00 -0.04 0.02 -0.04 2.99 2.92 2dhsA4 ALA 71 H 0.03 0.09 -0.27 -0.55 8.40 7.70 2dhsA4 ALA 71 HA 0.04 0.09 0.48 -0.75 4.34 4.20 2dhsA4 ALA 71 HB3 0.13 0.08 0.21 -0.04 1.41 1.79 2dhsA4 ALA 72 H -0.05 0.25 -0.30 -0.55 8.40 7.76 2dhsA4 ALA 72 HA -0.29 0.04 0.29 -0.75 4.34 3.62 2dhsA4 ALA 72 HB3 -0.19 0.03 0.02 -0.04 1.41 1.23 2dhsA4 LEU 73 H -0.03 0.34 -0.51 -0.55 8.37 7.62 2dhsA4 LEU 73 HA -0.01 0.01 0.36 -0.75 4.35 3.96 2dhsA4 LEU 73 HB2 0.00 0.13 0.15 -0.04 1.64 1.88 2dhsA4 LEU 73 HB3 0.00 -0.05 0.06 -0.04 1.64 1.61 2dhsA4 LEU 73 HG -0.01 0.11 0.18 -0.04 1.64 1.88 2dhsA4 LEU 73 HD13 -0.00 -0.01 0.07 -0.04 0.93 0.94 2dhsA4 LEU 73 HD23 -0.01 -0.03 -0.01 -0.04 0.89 0.81 2dhsA4 GLU 74 H 0.01 0.35 -0.17 -0.55 8.60 8.25 2dhsA4 GLU 74 HA 0.03 0.01 0.42 -0.75 4.29 3.99 2dhsA4 GLU 74 HB2 0.07 0.16 0.10 -0.04 2.09 2.37 2dhsA4 GLU 74 HB3 0.03 -0.04 0.11 -0.04 1.99 2.06 2dhsA4 GLU 74 HG2 0.02 -0.10 0.10 -0.04 2.34 2.33 2dhsA4 GLU 74 HG3 0.04 0.23 0.26 -0.04 2.34 2.82 2dhsA4 ALA 75 H 0.03 0.29 -0.28 -0.55 8.40 7.90 2dhsA4 ALA 75 HA 0.33 0.05 0.35 -0.75 4.34 4.32 2dhsA4 ALA 75 HB3 -0.11 0.04 0.05 -0.04 1.41 1.36 2dhsA4 GLN 76 H 0.01 0.43 -0.34 -0.55 8.47 8.02 2dhsA4 GLN 76 HA 0.04 -0.01 0.42 -0.75 4.36 4.06 2dhsA4 GLN 76 HB2 0.04 0.15 0.17 -0.04 2.15 2.47 2dhsA4 GLN 76 HB3 0.07 -0.06 0.09 -0.04 2.02 2.08 2dhsA4 GLN 76 HG2 -0.01 0.19 0.16 -0.04 2.40 2.70 2dhsA4 GLN 76 HG3 0.01 -0.07 0.06 -0.04 2.39 2.34 2dhsA4 GLN 76 HE21 -0.05 0.06 -0.06 -0.04 6.97 6.87 2dhsA4 GLN 76 HE22 -0.05 -0.05 -0.06 -0.04 7.69 7.49 2dhsA4 ASN 77 H 0.05 0.34 -0.18 -0.55 8.53 8.20 2dhsA4 ASN 77 HA 0.03 -0.01 0.37 -0.75 4.76 4.40 2dhsA4 ASN 77 HB2 0.03 0.21 0.18 -0.04 2.88 3.27 2dhsA4 ASN 77 HB3 0.02 -0.02 0.03 -0.04 2.79 2.78 2dhsA4 ASN 77 HD21 0.00 -0.05 0.01 -0.04 7.03 6.95 2dhsA4 ASN 77 HD22 0.00 0.01 0.02 -0.04 7.74 7.73 2dhsA4 ALA 78 H 0.10 0.27 -0.37 -0.55 8.40 7.85 2dhsA4 ALA 78 HA 0.07 0.02 0.50 -0.75 4.34 4.17 2dhsA4 ALA 78 HB3 0.24 -0.00 0.11 -0.04 1.41 1.71 2dhsA4 LEU 79 H 0.09 0.25 -0.20 -0.55 8.37 7.97 2dhsA4 LEU 79 HA 0.07 0.19 1.09 -0.75 4.35 4.95 2dhsA4 LEU 79 HB2 0.05 0.01 -0.17 -0.04 1.64 1.48 2dhsA4 LEU 79 HB3 0.05 -0.19 0.17 -0.04 1.64 1.62 2dhsA4 LEU 79 HG 0.07 0.30 0.04 -0.04 1.64 2.00 2dhsA4 LEU 79 HD13 -0.04 -0.07 -0.22 -0.04 0.93 0.55 2dhsA4 LEU 79 HD23 -0.06 -0.00 -0.17 -0.04 0.89 0.61 2dhsA4 HIS 80 H 0.11 0.16 0.23 -0.55 8.41 8.35 2dhsA4 HIS 80 HA 0.03 0.00 0.40 -0.75 4.63 4.30 2dhsA4 HIS 80 HB2 0.04 0.06 -0.14 -0.04 3.26 3.18 2dhsA4 HIS 80 HB3 0.05 0.05 0.55 -0.04 3.20 3.81 2dhsA4 HIS 80 HD2 0.04 -0.02 -0.04 -0.04 6.97 6.90 2dhsA4 HIS 80 HE1 0.12 0.04 -0.02 -0.04 7.75 7.85 2dhsA4 ASN 81 H -0.01 0.23 0.16 -0.55 8.53 8.36 2dhsA4 ASN 81 HA -0.12 0.12 0.76 -0.75 4.76 4.76 2dhsA4 ASN 81 HB2 -0.01 -0.01 -0.03 -0.04 2.88 2.78 2dhsA4 ASN 81 HB3 -0.12 -0.06 -0.02 -0.04 2.79 2.55 2dhsA4 ASN 81 HD21 0.07 -0.04 0.16 -0.04 7.03 7.18 2dhsA4 ASN 81 HD22 0.20 0.19 0.22 -0.04 7.74 8.30 2dhsA4 MET 82 H 0.05 0.21 -0.03 -0.55 8.47 8.15 2dhsA4 MET 82 HA 0.05 0.31 0.47 -0.75 4.52 4.59 2dhsA4 MET 82 HB2 0.05 -0.09 -0.12 -0.04 2.15 1.95 2dhsA4 MET 82 HB3 0.04 0.05 -0.15 -0.04 2.03 1.93 2dhsA4 MET 82 HG2 0.04 -0.06 -0.07 -0.04 2.63 2.50 2dhsA4 MET 82 HG3 0.04 0.05 0.20 -0.04 2.56 2.82 2dhsA4 MET 82 HE3 0.03 -0.01 -0.08 -0.04 2.10 2.00 2dhsA4 LYS 83 H 0.05 0.42 0.20 -0.55 8.42 8.54 2dhsA4 LYS 83 HA 0.04 -0.05 0.54 -0.75 4.32 4.10 2dhsA4 LYS 83 HB2 0.03 0.11 0.11 -0.04 1.87 2.08 2dhsA4 LYS 83 HB3 0.05 0.11 0.31 -0.04 1.79 2.22 2dhsA4 LYS 83 HG2 0.01 -0.11 0.11 -0.04 1.46 1.43 2dhsA4 LYS 83 HG3 -0.02 -0.05 0.07 -0.04 1.46 1.43 2dhsA4 LYS 83 HD2 0.04 0.50 0.08 -0.04 1.69 2.27 2dhsA4 LYS 83 HD3 0.03 -0.15 -0.46 -0.04 1.68 1.06 2dhsA4 LYS 83 HE2 0.01 -0.03 0.02 -0.04 2.99 2.94 2dhsA4 LYS 83 HE3 -0.01 -0.09 -0.01 -0.04 2.99 2.84 2dhsA4 VAL 84 H 0.04 0.25 0.16 -0.55 8.24 8.14 2dhsA4 VAL 84 HA 0.07 0.16 0.51 -0.75 4.13 4.12 2dhsA4 VAL 84 HB 0.09 0.10 -0.05 -0.04 2.12 2.21 2dhsA4 VAL 84 HG13 0.04 -0.07 -0.28 -0.04 0.97 0.62 2dhsA4 VAL 84 HG23 0.07 0.00 -0.19 -0.04 0.95 0.79 2dhsA4 LEU 85 H 0.03 0.22 0.14 -0.55 8.37 8.21 2dhsA4 LEU 85 HA 0.02 0.32 1.31 -0.75 4.35 5.25 2dhsA4 LEU 85 HB2 0.01 0.02 0.11 -0.04 1.64 1.73 2dhsA4 LEU 85 HB3 0.01 -0.04 0.06 -0.04 1.64 1.62 2dhsA4 LEU 85 HG -0.00 -0.01 0.01 -0.04 1.64 1.60 2dhsA4 LEU 85 HD13 0.01 0.06 0.13 -0.04 0.93 1.09 2dhsA4 LEU 85 HD23 0.01 0.06 -0.32 -0.04 0.89 0.59 2dhsA4 PRO 86 HA 0.01 0.16 0.60 -0.51 4.44 4.70 2dhsA4 PRO 86 HB2 0.05 -0.07 0.05 -0.04 2.28 2.27 2dhsA4 PRO 86 HB3 0.04 0.05 0.08 -0.04 2.02 2.14 2dhsA4 PRO 86 HG2 0.06 -0.02 0.07 -0.04 2.03 2.09 2dhsA4 PRO 86 HG3 0.07 0.20 0.25 -0.04 2.03 2.51 2dhsA4 PRO 86 HD2 0.03 0.09 0.29 -0.04 3.68 4.05 2dhsA4 PRO 86 HD3 0.04 0.22 0.40 -0.04 3.65 4.27 2dhsA4 GLY 87 H 0.03 0.18 0.07 -0.55 8.43 8.16 2dhsA4 GLY 87 HA2 0.02 0.02 0.33 -0.51 4.01 3.87 2dhsA4 GLY 87 HA3 0.02 0.19 0.73 -0.51 4.01 4.44 2dhsA4 MET 88 H 0.06 0.02 -0.44 -0.55 8.47 7.57 2dhsA4 MET 88 HA 0.08 0.13 0.39 -0.75 4.52 4.37 2dhsA4 MET 88 HB2 0.12 0.08 0.06 -0.04 2.15 2.37 2dhsA4 MET 88 HB3 0.14 -0.21 0.21 -0.04 2.03 2.12 2dhsA4 MET 88 HG2 0.13 -0.00 0.03 -0.04 2.63 2.75 2dhsA4 MET 88 HG3 0.09 0.03 0.02 -0.04 2.56 2.65 2dhsA4 MET 88 HE3 0.03 -0.00 -0.01 -0.04 2.10 2.08 2dhsA4 HIS 89 H 0.19 0.10 0.13 -0.55 8.41 8.29 2dhsA4 HIS 89 HA 0.03 0.17 0.50 -0.75 4.63 4.58 2dhsA4 HIS 89 HB2 0.03 -0.00 0.11 -0.04 3.26 3.37 2dhsA4 HIS 89 HB3 0.05 -0.02 0.05 -0.04 3.20 3.24 2dhsA4 HIS 89 HD2 0.01 0.01 0.05 -0.04 6.97 7.00 2dhsA4 HIS 89 HE1 -0.01 -0.01 0.02 -0.04 7.75 7.70 2dhsA4 HIS 90 H 0.19 -0.05 -0.27 -0.55 8.41 7.74 2dhsA4 HIS 90 HA -0.02 0.26 0.89 -0.75 4.63 5.02 2dhsA4 HIS 90 HB2 0.08 -0.07 -0.01 -0.04 3.26 3.22 2dhsA4 HIS 90 HB3 0.07 -0.06 0.11 -0.04 3.20 3.28 2dhsA4 HIS 90 HD2 0.03 0.40 -0.30 -0.04 6.97 7.06 2dhsA4 HIS 90 HE1 0.02 -0.03 -0.06 -0.04 7.75 7.64 2dhsA4 PRO 91 HA 0.06 -0.03 0.53 -0.51 4.44 4.49 2dhsA4 PRO 91 HB2 0.02 0.07 0.01 -0.04 2.28 2.34 2dhsA4 PRO 91 HB3 -0.01 0.00 0.09 -0.04 2.02 2.07 2dhsA4 PRO 91 HG2 -0.04 0.03 0.10 -0.04 2.03 2.08 2dhsA4 PRO 91 HG3 -0.07 0.02 0.08 -0.04 2.03 2.01 2dhsA4 PRO 91 HD2 -0.27 0.04 0.26 -0.04 3.68 3.67 2dhsA4 PRO 91 HD3 -0.15 0.28 0.12 -0.04 3.65 3.86 2dhsA4 ILE 92 H 0.06 0.13 0.33 -0.55 8.25 8.22 2dhsA4 ILE 92 HA 0.10 0.65 1.08 -0.75 4.18 5.26 2dhsA4 ILE 92 HB 0.06 -0.05 0.06 -0.04 1.89 1.91 2dhsA4 ILE 92 HG12 0.04 0.04 -0.59 -0.04 1.49 0.93 2dhsA4 ILE 92 HG13 0.01 -0.07 -0.19 -0.04 1.21 0.92 2dhsA4 ILE 92 HG23 0.07 -0.01 -0.10 -0.04 0.93 0.86 2dhsA4 ILE 92 HD13 0.03 -0.06 -0.21 -0.04 0.88 0.61 2dhsA4 GLN 93 H 0.08 0.47 0.20 -0.55 8.47 8.67 2dhsA4 GLN 93 HA 0.06 0.17 1.02 -0.75 4.36 4.85 2dhsA4 GLN 93 HB2 0.08 0.05 0.18 -0.04 2.15 2.42 2dhsA4 GLN 93 HB3 0.07 -0.04 -0.02 -0.04 2.02 2.00 2dhsA4 GLN 93 HG2 0.06 0.04 -0.26 -0.04 2.40 2.19 2dhsA4 GLN 93 HG3 0.06 -0.06 -0.07 -0.04 2.39 2.28 2dhsA4 GLN 93 HE21 0.03 -0.02 -0.17 -0.04 6.97 6.77 2dhsA4 GLN 93 HE22 0.02 -0.03 -0.01 -0.04 7.69 7.63 2dhsA4 MET 94 H 0.06 0.17 0.01 -0.55 8.47 8.16 2dhsA4 MET 94 HA 0.10 0.12 1.02 -0.75 4.52 5.00 2dhsA4 MET 94 HB2 0.03 -0.01 -0.22 -0.04 2.15 1.92 2dhsA4 MET 94 HB3 0.03 0.10 -0.14 -0.04 2.03 1.98 2dhsA4 MET 94 HG2 -0.01 0.02 -0.32 -0.04 2.63 2.27 2dhsA4 MET 94 HG3 0.13 -0.04 -0.11 -0.04 2.56 2.50 2dhsA4 MET 94 HE3 -0.17 -0.01 -0.20 -0.04 2.10 1.68 2dhsA4 LYS 95 H 0.12 0.62 0.37 -0.55 8.42 8.97 2dhsA4 LYS 95 HA 0.04 0.24 0.79 -0.75 4.32 4.64 2dhsA4 LYS 95 HB2 0.04 0.31 0.22 -0.04 1.87 2.39 2dhsA4 LYS 95 HB3 0.06 -0.11 -0.02 -0.04 1.79 1.68 2dhsA4 LYS 95 HG2 0.17 0.23 0.11 -0.04 1.46 1.93 2dhsA4 LYS 95 HG3 0.09 -0.26 -0.13 -0.04 1.46 1.13 2dhsA4 LYS 95 HD2 0.06 -0.09 -0.13 -0.04 1.69 1.48 2dhsA4 LYS 95 HD3 0.04 0.07 -0.09 -0.04 1.68 1.65 2dhsA4 LYS 95 HE2 0.07 0.04 -0.18 -0.04 2.99 2.88 2dhsA4 LYS 95 HE3 0.13 -0.05 -0.18 -0.04 2.99 2.86 2dhsA4 PRO 96 HA 0.06 -0.08 1.02 -0.51 4.44 4.93 2dhsA4 PRO 96 HB2 -0.01 0.05 0.05 -0.04 2.28 2.33 2dhsA4 PRO 96 HB3 -0.03 -0.01 0.01 -0.04 2.02 1.95 2dhsA4 PRO 96 HG2 -0.01 0.04 0.16 -0.04 2.03 2.18 2dhsA4 PRO 96 HG3 -0.01 0.04 0.05 -0.04 2.03 2.07 2dhsA4 PRO 96 HD2 -0.00 0.14 0.28 -0.04 3.68 4.06 2dhsA4 PRO 96 HD3 0.01 0.18 0.13 -0.04 3.65 3.93 2dhsA4 ALA 97 H 0.09 0.13 0.21 -0.55 8.40 8.28 2dhsA4 ALA 97 HA 0.04 -0.04 0.28 -0.75 4.34 3.87 2dhsA4 ALA 97 HB3 0.01 0.07 0.04 -0.04 1.41 1.49 2dhsA4 ASP 98 H 0.03 0.11 -0.40 -0.55 8.40 7.59 2dhsA4 ASP 98 HA -0.03 0.14 0.36 -0.75 4.63 4.34 2dhsA4 ASP 98 HB2 0.00 0.10 -0.06 -0.04 2.71 2.71 2dhsA4 ASP 98 HB3 -0.09 -0.03 -0.12 -0.04 2.70 2.42 2dhsA4 SER 99 H -0.09 -0.02 -0.54 -0.55 8.46 7.26 2dhsA4 SER 99 HA -0.15 0.07 0.29 -0.75 4.49 3.96 2dhsA4 SER 99 HB2 -0.07 0.01 -0.08 -0.04 3.95 3.76 2dhsA4 SER 99 HB3 -0.11 0.05 -0.00 -0.04 3.93 3.82 2dhsA4 GLU 100 H -0.04 0.43 -0.59 -0.55 8.60 7.85 2dhsA4 GLU 100 HA -0.04 0.11 0.64 -0.75 4.29 4.25 2dhsA4 GLU 100 HB2 -0.03 -0.00 0.10 -0.04 2.09 2.12 2dhsA4 GLU 100 HB3 -0.04 0.02 -0.26 -0.04 1.99 1.68 2dhsA4 GLU 100 HG2 -0.02 -0.07 -0.06 -0.04 2.34 2.15 2dhsA4 GLU 100 HG3 -0.02 0.06 0.08 -0.04 2.34 2.41 2dhsA4 LYS 101 H -0.04 0.28 -0.07 -0.55 8.42 8.04 2dhsA4 LYS 101 HA -0.03 0.21 0.53 -0.75 4.32 4.28 2dhsA4 LYS 101 HB2 -0.04 0.02 -0.03 -0.04 1.87 1.78 2dhsA4 LYS 101 HB3 -0.03 0.11 0.08 -0.04 1.79 1.90 2dhsA4 LYS 101 HG2 -0.03 -0.19 -0.15 -0.04 1.46 1.06 2dhsA4 LYS 101 HG3 -0.03 0.02 -0.25 -0.04 1.46 1.16 2dhsA4 LYS 101 HD2 -0.03 0.02 0.05 -0.04 1.69 1.68 2dhsA4 LYS 101 HD3 -0.04 0.23 0.14 -0.04 1.68 1.96 2dhsA4 LYS 101 HE2 -0.03 -0.06 -0.01 -0.04 2.99 2.86 2dhsA4 LYS 101 HE3 -0.04 0.12 0.01 -0.04 2.99 3.04 2dhsA4 ASN 102 H -0.03 0.13 -0.08 -0.55 8.53 8.00 2dhsA4 ASN 102 HA -0.02 0.03 0.34 -0.75 4.76 4.35 2dhsA4 ASN 102 HB2 -0.02 0.03 -0.25 -0.04 2.88 2.60 2dhsA4 ASN 102 HB3 -0.02 0.26 0.27 -0.04 2.79 3.25 2dhsA4 ASN 102 HD21 -0.02 0.01 -0.00 -0.04 7.03 6.98 2dhsA4 ASN 102 HD22 -0.02 -0.01 0.01 -0.04 7.74 7.68 2dhsA4 ASN 103 H -0.03 0.51 -1.22 -0.55 8.53 7.24 2dhsA4 ASN 103 HA -0.02 0.16 0.76 -0.75 4.76 4.91 2dhsA4 ASN 103 HB2 -0.02 -0.04 0.12 -0.04 2.88 2.90 2dhsA4 ASN 103 HB3 -0.02 0.09 0.04 -0.04 2.79 2.86 2dhsA4 ASN 103 HD21 -0.03 0.43 0.11 -0.04 7.03 7.50 2dhsA4 ASN 103 HD22 -0.04 0.01 0.03 -0.04 7.74 7.70 2dhsA4 ALA 104 H -0.02 0.35 -0.60 -0.55 8.40 7.58 2dhsA4 ALA 104 HA -0.02 0.12 0.28 -0.75 4.34 3.97 2dhsA4 ALA 104 HB3 -0.01 0.03 0.00 -0.04 1.41 1.38 2dhsA4 VAL 105 H -0.01 0.09 -0.45 -0.55 8.24 7.32 2dhsA4 VAL 105 HA 0.01 0.08 0.33 -0.75 4.13 3.80 2dhsA4 VAL 105 HB -0.00 0.03 -0.00 -0.04 2.12 2.10 2dhsA4 VAL 105 HG13 -0.01 0.00 -0.01 -0.04 0.97 0.91 2dhsA4 VAL 105 HG23 -0.01 -0.00 -0.21 -0.04 0.95 0.70 2dhsA4 GLU 106 H -0.00 0.43 -0.52 -0.55 8.60 7.96 2dhsA4 GLU 106 HA 0.06 0.02 0.23 -0.75 4.29 3.84 2dhsA4 GLU 106 HB2 -0.02 -0.04 0.03 -0.04 2.09 2.03 2dhsA4 GLU 106 HB3 -0.03 0.05 0.10 -0.04 1.99 2.07 2dhsA4 GLU 106 HG2 -0.07 0.10 -0.03 -0.04 2.34 2.29 2dhsA4 GLU 106 HG3 -0.15 -0.01 -0.49 -0.04 2.34 1.66 2dhsA4 ASP 107 H 0.03 0.42 -0.62 -0.55 8.40 7.68 2dhsA4 ASP 107 HA 0.09 -0.04 0.36 -0.75 4.63 4.29 2dhsA4 ASP 107 HB2 0.06 0.03 0.11 -0.04 2.71 2.86 2dhsA4 ASP 107 HB3 0.09 -0.04 0.04 -0.04 2.70 2.74 2dhsA4 ARG 108 H 0.09 0.33 -0.26 -0.55 8.46 8.06 2dhsA4 ARG 108 HA 0.37 0.15 0.96 -0.75 4.34 5.07 2dhsA4 ARG 108 HB2 0.11 -0.37 0.05 -0.04 1.90 1.66 2dhsA4 ARG 108 HB3 0.23 0.13 -0.02 -0.04 1.80 2.09 2dhsA4 ARG 108 HG2 0.10 -0.09 -0.08 -0.04 1.67 1.56 2dhsA4 ARG 108 HG3 0.05 -0.01 0.08 -0.04 1.67 1.75 2dhsA4 ARG 108 HD2 0.07 -0.31 -0.77 -0.04 3.22 2.17 2dhsA4 ARG 108 HD3 0.11 0.44 -0.05 -0.04 3.22 3.68 2dhsA4 LYS 109 H -0.79 0.26 0.16 -0.55 8.42 7.50 2dhsA4 LYS 109 HA -0.14 0.27 1.12 -0.75 4.32 4.82 2dhsA4 LYS 109 HB2 0.01 0.15 0.07 -0.04 1.87 2.06 2dhsA4 LYS 109 HB3 -0.03 -0.10 -0.00 -0.04 1.79 1.61 2dhsA4 LYS 109 HG2 0.04 0.11 -0.29 -0.04 1.46 1.28 2dhsA4 LYS 109 HG3 0.12 -0.03 -0.06 -0.04 1.46 1.44 2dhsA4 LYS 109 HD2 0.20 -0.03 0.00 -0.04 1.69 1.82 2dhsA4 LYS 109 HD3 0.06 0.14 0.09 -0.04 1.68 1.92 2dhsA4 LYS 109 HE2 0.13 -0.05 -0.10 -0.04 2.99 2.92 2dhsA4 LYS 109 HE3 0.05 -0.00 -0.19 -0.04 2.99 2.81 2dhsA4 LEU 110 H -0.11 0.68 0.44 -0.55 8.37 8.84 2dhsA4 LEU 110 HA -0.15 0.16 0.74 -0.75 4.35 4.34 2dhsA4 LEU 110 HB2 -0.11 -0.02 -0.03 -0.04 1.64 1.45 2dhsA4 LEU 110 HB3 0.01 -0.00 -0.13 -0.04 1.64 1.48 2dhsA4 LEU 110 HG 0.09 0.01 -0.15 -0.04 1.64 1.55 2dhsA4 LEU 110 HD13 -0.07 0.05 -0.11 -0.04 0.93 0.76 2dhsA4 LEU 110 HD23 -0.18 0.03 -0.44 -0.04 0.89 0.26 2dhsA4 PHE 111 H 0.05 0.35 0.19 -0.55 8.34 8.37 2dhsA4 PHE 111 HA -0.42 0.19 1.14 -0.75 4.62 4.79 2dhsA4 PHE 111 HB2 -0.19 -0.02 -0.02 -0.04 3.15 2.87 2dhsA4 PHE 111 HB3 -0.11 0.05 0.16 -0.04 3.06 3.12 2dhsA4 PHE 111 HD2 -0.62 -0.02 -0.06 -0.04 7.28 6.54 2dhsA4 PHE 111 HE2 -0.10 -0.03 -0.08 -0.04 7.38 7.14 2dhsA4 PHE 111 HZ -0.03 -0.01 -0.07 -0.04 7.32 7.16 2dhsA4 ILE 112 H -0.75 0.55 0.30 -0.55 8.25 7.80 2dhsA4 ILE 112 HA -0.29 0.38 1.12 -0.75 4.18 4.64 2dhsA4 ILE 112 HB -0.17 -0.02 0.10 -0.04 1.89 1.76 2dhsA4 ILE 112 HG12 0.23 0.01 -0.18 -0.04 1.49 1.50 2dhsA4 ILE 112 HG13 0.04 0.01 -0.34 -0.04 1.21 0.87 2dhsA4 ILE 112 HG23 -0.05 0.02 -0.24 -0.04 0.93 0.62 2dhsA4 ILE 112 HD13 -0.05 -0.04 -0.31 -0.04 0.88 0.43 2dhsA4 GLY 113 H -0.32 0.37 0.18 -0.55 8.43 8.12 2dhsA4 GLY 113 HA2 -0.40 0.08 0.73 -0.51 4.01 3.91 2dhsA4 GLY 113 HA3 -0.16 -0.06 0.46 -0.51 4.01 3.74 2dhsA4 MET 114 H -0.05 0.02 0.18 -0.55 8.47 8.08 2dhsA4 MET 114 HA -0.02 0.10 0.43 -0.75 4.52 4.27 2dhsA4 MET 114 HB2 -0.01 0.03 0.10 -0.04 2.15 2.23 2dhsA4 MET 114 HB3 -0.01 -0.05 0.20 -0.04 2.03 2.12 2dhsA4 MET 114 HG2 -0.02 0.04 0.30 -0.04 2.63 2.90 2dhsA4 MET 114 HG3 -0.01 0.29 0.24 -0.04 2.56 3.04 2dhsA4 MET 114 HE3 -0.07 0.06 -0.19 -0.04 2.10 1.86 2dhsA4 ILE 115 H -0.03 0.47 0.41 -0.55 8.25 8.55 2dhsA4 ILE 115 HA -0.02 0.19 0.93 -0.75 4.18 4.53 2dhsA4 ILE 115 HB -0.01 -0.04 -0.06 -0.04 1.89 1.74 2dhsA4 ILE 115 HG12 -0.06 0.61 -0.22 -0.04 1.49 1.77 2dhsA4 ILE 115 HG13 -0.02 -0.19 -0.31 -0.04 1.21 0.65 2dhsA4 ILE 115 HG23 -0.02 -0.02 -0.27 -0.04 0.93 0.58 2dhsA4 ILE 115 HD13 -0.02 -0.06 -0.37 -0.04 0.88 0.40 2dhsA4 SER 116 H -0.01 0.13 0.08 -0.55 8.46 8.12 2dhsA4 SER 116 HA -0.00 0.08 0.41 -0.75 4.49 4.23 2dhsA4 SER 116 HB2 -0.00 0.02 0.04 -0.04 3.95 3.97 2dhsA4 SER 116 HB3 -0.00 -0.12 0.01 -0.04 3.93 3.77 2dhsA4 LYS 117 H 0.00 0.18 0.20 -0.55 8.42 8.24 2dhsA4 LYS 117 HA 0.01 0.12 0.48 -0.75 4.32 4.18 2dhsA4 LYS 117 HB2 0.00 0.00 0.13 -0.04 1.87 1.96 2dhsA4 LYS 117 HB3 0.01 -0.17 0.18 -0.04 1.79 1.76 2dhsA4 LYS 117 HG2 0.01 -0.04 0.02 -0.04 1.46 1.41 2dhsA4 LYS 117 HG3 0.01 0.35 0.10 -0.04 1.46 1.87 2dhsA4 LYS 117 HD2 0.00 -0.11 0.15 -0.04 1.69 1.69 2dhsA4 LYS 117 HD3 0.00 0.01 0.03 -0.04 1.68 1.68 2dhsA4 LYS 117 HE2 0.00 0.10 0.01 -0.04 2.99 3.07 2dhsA4 LYS 117 HE3 0.00 -0.00 0.13 -0.04 2.99 3.07 2dhsA4 LYS 118 H 0.00 0.04 -0.40 -0.55 8.42 7.51 2dhsA4 LYS 118 HA 0.00 0.13 0.57 -0.75 4.32 4.27 2dhsA4 LYS 118 HB2 0.00 0.01 0.16 -0.04 1.87 2.01 2dhsA4 LYS 118 HB3 0.00 0.01 0.06 -0.04 1.79 1.82 2dhsA4 LYS 118 HG2 0.00 0.02 -0.11 -0.04 1.46 1.33 2dhsA4 LYS 118 HG3 0.00 0.03 0.04 -0.04 1.46 1.50 2dhsA4 LYS 118 HD2 0.00 -0.12 0.04 -0.04 1.69 1.56 2dhsA4 LYS 118 HD3 -0.00 0.04 0.02 -0.04 1.68 1.70 2dhsA4 LYS 118 HE2 -0.00 0.03 0.02 -0.04 2.99 3.00 2dhsA4 LYS 118 HE3 0.00 0.00 0.02 -0.04 2.99 2.97 2dhsA4 CYS 119 H 0.01 0.46 -0.67 -0.55 8.50 7.75 2dhsA4 CYS 119 HA 0.01 0.11 0.87 -0.75 4.58 4.82 2dhsA4 CYS 119 HB2 0.01 0.10 -0.04 -0.04 2.97 3.00 2dhsA4 CYS 119 HB3 0.02 -0.03 -0.12 -0.04 2.97 2.80 2dhsA4 THR 120 H 0.02 0.16 0.09 -0.55 8.28 8.00 2dhsA4 THR 120 HA 0.01 0.26 0.88 -0.75 4.39 4.80 2dhsA4 THR 120 HB 0.01 -0.19 0.02 -0.04 4.32 4.13 2dhsA4 THR 120 HG23 0.01 -0.01 0.07 -0.04 1.22 1.25 2dhsA4 GLU 121 H 0.01 0.22 0.12 -0.55 8.60 8.40 2dhsA4 GLU 121 HA 0.02 0.15 0.19 -0.75 4.29 3.90 2dhsA4 GLU 121 HB2 0.02 -0.04 0.13 -0.04 2.09 2.16 2dhsA4 GLU 121 HB3 0.01 -0.01 0.18 -0.04 1.99 2.13 2dhsA4 GLU 121 HG2 -0.00 -0.06 -0.48 -0.04 2.34 1.76 2dhsA4 GLU 121 HG3 0.00 0.04 0.08 -0.04 2.34 2.42 2dhsA4 ASN 122 H 0.01 0.09 -0.09 -0.55 8.53 7.99 2dhsA4 ASN 122 HA 0.00 0.13 0.32 -0.75 4.76 4.46 2dhsA4 ASN 122 HB2 -0.00 0.05 0.09 -0.04 2.88 2.97 2dhsA4 ASN 122 HB3 0.00 -0.05 0.06 -0.04 2.79 2.77 2dhsA4 ASN 122 HD21 0.00 -0.03 -0.30 -0.04 7.03 6.67 2dhsA4 ASN 122 HD22 -0.00 0.05 -0.12 -0.04 7.74 7.62 2dhsA4 ASP 123 H 0.01 0.00 -0.32 -0.55 8.40 7.55 2dhsA4 ASP 123 HA 0.01 0.07 0.32 -0.75 4.63 4.28 2dhsA4 ASP 123 HB2 0.02 -0.05 0.11 -0.04 2.71 2.74 2dhsA4 ASP 123 HB3 0.02 0.08 0.00 -0.04 2.70 2.76 2dhsA4 ILE 124 H 0.04 0.39 -0.48 -0.55 8.25 7.65 2dhsA4 ILE 124 HA 0.13 0.02 0.28 -0.75 4.18 3.86 2dhsA4 ILE 124 HB 0.06 0.22 0.09 -0.04 1.89 2.22 2dhsA4 ILE 124 HG12 0.06 0.18 -0.08 -0.04 1.49 1.60 2dhsA4 ILE 124 HG13 0.07 -0.00 -0.12 -0.04 1.21 1.11 2dhsA4 ILE 124 HG23 0.20 -0.00 -0.19 -0.04 0.93 0.89 2dhsA4 ILE 124 HD13 0.12 -0.01 -0.09 -0.04 0.88 0.85 2dhsA4 ARG 125 H 0.05 0.37 -0.26 -0.55 8.46 8.07 2dhsA4 ARG 125 HA 0.07 -0.00 0.28 -0.75 4.34 3.93 2dhsA4 ARG 125 HB2 -0.02 -0.04 0.09 -0.04 1.90 1.88 2dhsA4 ARG 125 HB3 0.01 0.19 0.14 -0.04 1.80 2.10 2dhsA4 ARG 125 HG2 -0.01 0.01 -0.22 -0.04 1.67 1.41 2dhsA4 ARG 125 HG3 -0.05 -0.06 -0.04 -0.04 1.67 1.47 2dhsA4 ARG 125 HD2 -0.04 0.03 -0.04 -0.04 3.22 3.13 2dhsA4 ARG 125 HD3 -0.04 -0.03 -0.04 -0.04 3.22 3.07 2dhsA4 VAL 126 H 0.04 0.32 -0.30 -0.55 8.24 7.75 2dhsA4 VAL 126 HA -0.00 0.02 0.29 -0.75 4.13 3.68 2dhsA4 VAL 126 HB 0.00 0.16 0.12 -0.04 2.12 2.36 2dhsA4 VAL 126 HG13 -0.02 -0.01 -0.06 -0.04 0.97 0.84 2dhsA4 VAL 126 HG23 0.00 0.01 0.04 -0.04 0.95 0.96 2dhsA4 MET 127 H 0.05 0.40 -0.22 -0.55 8.47 8.15 2dhsA4 MET 127 HA -0.13 0.04 0.37 -0.75 4.52 4.04 2dhsA4 MET 127 HB2 -0.01 -0.02 0.09 -0.04 2.15 2.17 2dhsA4 MET 127 HB3 -0.01 0.09 0.09 -0.04 2.03 2.16 2dhsA4 MET 127 HG2 -0.21 0.00 -0.03 -0.04 2.63 2.35 2dhsA4 MET 127 HG3 -0.08 -0.02 0.01 -0.04 2.56 2.42 2dhsA4 MET 127 HE3 -0.57 0.00 -0.17 -0.04 2.10 1.32 2dhsA4 PHE 128 H 0.27 0.47 -0.18 -0.55 8.34 8.34 2dhsA4 PHE 128 HA -0.02 0.05 0.39 -0.75 4.62 4.29 2dhsA4 PHE 128 HB2 0.10 0.10 0.06 -0.04 3.15 3.36 2dhsA4 PHE 128 HB3 0.46 -0.09 -0.07 -0.04 3.06 3.32 2dhsA4 PHE 128 HD2 0.31 0.16 -0.07 -0.04 7.28 7.64 2dhsA4 PHE 128 HE2 0.09 -0.02 -0.14 -0.04 7.38 7.27 2dhsA4 PHE 128 HZ 0.05 -0.01 -0.18 -0.04 7.32 7.14 2dhsA4 SER 129 H 0.03 0.42 -0.39 -0.55 8.46 7.97 2dhsA4 SER 129 HA 0.05 0.15 0.40 -0.75 4.49 4.33 2dhsA4 SER 129 HB2 -0.00 -0.07 0.03 -0.04 3.95 3.87 2dhsA4 SER 129 HB3 -0.04 0.22 0.12 -0.04 3.93 4.19 2dhsA4 SER 130 H -0.32 0.33 -0.55 -0.55 8.46 7.37 2dhsA4 SER 130 HA -0.13 -0.00 0.33 -0.75 4.49 3.94 2dhsA4 SER 130 HB2 -0.27 -0.02 0.11 -0.04 3.95 3.72 2dhsA4 SER 130 HB3 -0.84 0.11 0.05 -0.04 3.93 3.21 2dhsA4 PHE 131 H -0.35 0.33 -0.59 -0.55 8.34 7.17 2dhsA4 PHE 131 HA 0.06 0.10 0.70 -0.75 4.62 4.72 2dhsA4 PHE 131 HB2 0.22 -0.07 0.11 -0.04 3.15 3.37 2dhsA4 PHE 131 HB3 0.01 -0.06 -0.00 -0.04 3.06 2.96 2dhsA4 PHE 131 HD2 0.11 0.02 -0.07 -0.04 7.28 7.30 2dhsA4 PHE 131 HE2 -0.32 -0.03 -0.08 -0.04 7.38 6.91 2dhsA4 PHE 131 HZ -0.21 0.01 -0.09 -0.04 7.32 6.98 2dhsA4 GLY 132 H 0.64 0.26 0.01 -0.55 8.43 8.79 2dhsA4 GLY 132 HA2 0.21 0.21 0.70 -0.51 4.01 4.63 2dhsA4 GLY 132 HA3 0.45 -0.14 0.32 -0.51 4.01 4.13 2dhsA4 GLN 133 H 0.18 0.07 0.13 -0.55 8.47 8.31 2dhsA4 GLN 133 HA -0.07 0.22 0.86 -0.75 4.36 4.61 2dhsA4 GLN 133 HB2 0.00 0.06 0.03 -0.04 2.15 2.20 2dhsA4 GLN 133 HB3 -0.01 -0.09 0.13 -0.04 2.02 2.01 2dhsA4 GLN 133 HG2 -0.03 -0.01 -0.06 -0.04 2.40 2.26 2dhsA4 GLN 133 HG3 -0.11 -0.05 -0.40 -0.04 2.39 1.79 2dhsA4 GLN 133 HE21 -0.08 0.09 -0.09 -0.04 6.97 6.85 2dhsA4 GLN 133 HE22 -0.06 -0.04 0.05 -0.04 7.69 7.60 2dhsA4 ILE 134 H -0.19 0.23 0.13 -0.55 8.25 7.86 2dhsA4 ILE 134 HA -0.70 0.08 0.89 -0.75 4.18 3.70 2dhsA4 ILE 134 HB -0.15 0.01 0.06 -0.04 1.89 1.77 2dhsA4 ILE 134 HG12 -0.05 -0.01 -0.07 -0.04 1.49 1.32 2dhsA4 ILE 134 HG13 -0.45 0.02 -0.12 -0.04 1.21 0.61 2dhsA4 ILE 134 HG23 -0.16 0.02 -0.30 -0.04 0.93 0.44 2dhsA4 ILE 134 HD13 -0.05 -0.03 -0.56 -0.04 0.88 0.21 2dhsA4 GLU 135 H -0.24 0.33 0.29 -0.55 8.60 8.43 2dhsA4 GLU 135 HA -0.08 0.13 0.62 -0.75 4.29 4.20 2dhsA4 GLU 135 HB2 -0.06 0.03 -0.06 -0.04 2.09 1.95 2dhsA4 GLU 135 HB3 -0.04 0.01 -0.06 -0.04 1.99 1.86 2dhsA4 GLU 135 HG2 -0.07 -0.13 -0.06 -0.04 2.34 2.04 2dhsA4 GLU 135 HG3 -0.01 0.06 -0.09 -0.04 2.34 2.26 2dhsA4 GLU 136 H -0.11 0.39 0.22 -0.55 8.60 8.55 2dhsA4 GLU 136 HA -0.06 0.16 0.73 -0.75 4.29 4.38 2dhsA4 GLU 136 HB2 -0.04 0.05 -0.20 -0.04 2.09 1.86 2dhsA4 GLU 136 HB3 -0.04 -0.05 0.02 -0.04 1.99 1.87 2dhsA4 GLU 136 HG2 -0.03 0.01 -0.23 -0.04 2.34 2.05 2dhsA4 GLU 136 HG3 -0.03 0.04 0.06 -0.04 2.34 2.36 2dhsA4 CYS 137 H -0.05 0.23 0.12 -0.55 8.50 8.26 2dhsA4 CYS 137 HA -0.09 0.17 1.05 -0.75 4.58 4.96 2dhsA4 CYS 137 HB2 -0.03 0.14 0.02 -0.04 2.97 3.06 2dhsA4 CYS 137 HB3 -0.07 -0.00 -0.04 -0.04 2.97 2.81 2dhsA4 ARG 138 H -0.02 0.55 0.35 -0.55 8.46 8.79 2dhsA4 ARG 138 HA 0.01 0.08 0.95 -0.75 4.34 4.63 2dhsA4 ARG 138 HB2 0.09 -0.07 -0.02 -0.04 1.90 1.85 2dhsA4 ARG 138 HB3 0.01 0.01 0.07 -0.04 1.80 1.85 2dhsA4 ARG 138 HG2 -0.00 -0.03 -0.52 -0.04 1.67 1.08 2dhsA4 ARG 138 HG3 0.03 0.23 -0.23 -0.04 1.67 1.67 2dhsA4 ARG 138 HD2 0.05 -0.03 -0.15 -0.04 3.22 3.05 2dhsA4 ARG 138 HD3 -0.02 0.01 -0.12 -0.04 3.22 3.05 2dhsA4 ILE 139 H 0.03 0.22 0.26 -0.55 8.25 8.21 2dhsA4 ILE 139 HA 0.06 0.16 1.01 -0.75 4.18 4.66 2dhsA4 ILE 139 HB 0.02 -0.22 -0.04 -0.04 1.89 1.61 2dhsA4 ILE 139 HG12 0.03 0.09 0.03 -0.04 1.49 1.60 2dhsA4 ILE 139 HG13 0.03 -0.00 -0.29 -0.04 1.21 0.91 2dhsA4 ILE 139 HG23 0.02 0.04 -0.27 -0.04 0.93 0.68 2dhsA4 ILE 139 HD13 0.03 -0.03 -0.53 -0.04 0.88 0.30 2dhsA4 LEU 140 H 0.06 0.78 0.44 -0.55 8.37 9.11 2dhsA4 LEU 140 HA 0.04 0.14 1.10 -0.75 4.35 4.87 2dhsA4 LEU 140 HB2 0.09 0.01 0.14 -0.04 1.64 1.84 2dhsA4 LEU 140 HB3 0.07 -0.00 0.04 -0.04 1.64 1.71 2dhsA4 LEU 140 HG 0.21 -0.06 -0.26 -0.04 1.64 1.49 2dhsA4 LEU 140 HD13 0.26 0.00 -0.14 -0.04 0.93 1.00 2dhsA4 LEU 140 HD23 0.03 0.05 -0.19 -0.04 0.89 0.74 2dhsA4 ARG 141 H 0.03 0.32 0.25 -0.55 8.46 8.50 2dhsA4 ARG 141 HA 0.02 -0.25 1.08 -0.75 4.34 4.44 2dhsA4 ARG 141 HB2 0.01 0.11 -0.00 -0.04 1.90 1.97 2dhsA4 ARG 141 HB3 0.02 0.09 0.01 -0.04 1.80 1.88 2dhsA4 ARG 141 HG2 0.02 -0.01 -0.07 -0.04 1.67 1.57 2dhsA4 ARG 141 HG3 0.01 0.02 0.07 -0.04 1.67 1.73 2dhsA4 ARG 141 HD2 0.01 -0.02 -0.02 -0.04 3.22 3.14 2dhsA4 ARG 141 HD3 0.01 0.04 -0.13 -0.04 3.22 3.09 2dhsA4 GLY 142 H 0.02 0.13 0.46 -0.55 8.43 8.49 2dhsA4 GLY 142 HA2 0.01 0.29 1.04 -0.51 4.01 4.85 2dhsA4 GLY 142 HA3 0.01 0.02 0.41 -0.51 4.01 3.95 2dhsA4 PRO 143 HA 0.01 0.11 0.39 -0.51 4.44 4.43 2dhsA4 PRO 143 HB2 0.00 0.06 0.14 -0.04 2.28 2.45 2dhsA4 PRO 143 HB3 0.00 0.03 0.11 -0.04 2.02 2.13 2dhsA4 PRO 143 HG2 0.01 0.05 -0.01 -0.04 2.03 2.04 2dhsA4 PRO 143 HG3 0.01 0.06 0.08 -0.04 2.03 2.13 2dhsA4 PRO 143 HD2 0.01 0.09 0.23 -0.04 3.68 3.96 2dhsA4 PRO 143 HD3 0.01 0.18 0.24 -0.04 3.65 4.04 2dhsA4 ASP 144 H 0.01 0.07 -0.89 -0.55 8.40 7.04 2dhsA4 ASP 144 HA 0.01 0.10 0.42 -0.75 4.63 4.40 2dhsA4 ASP 144 HB2 0.01 0.00 0.00 -0.04 2.71 2.68 2dhsA4 ASP 144 HB3 0.01 0.04 0.06 -0.04 2.70 2.77 2dhsA4 GLY 145 H 0.01 0.16 -0.23 -0.55 8.43 7.82 2dhsA4 GLY 145 HA2 0.00 0.04 0.24 -0.51 4.01 3.78 2dhsA4 GLY 145 HA3 0.00 0.16 0.65 -0.51 4.01 4.31 2dhsA4 LEU 146 H 0.01 0.11 0.15 -0.55 8.37 8.09 2dhsA4 LEU 146 HA 0.01 0.14 0.56 -0.75 4.35 4.30 2dhsA4 LEU 146 HB2 0.01 -0.07 0.17 -0.04 1.64 1.70 2dhsA4 LEU 146 HB3 0.01 0.14 -0.03 -0.04 1.64 1.71 2dhsA4 LEU 146 HG 0.01 0.02 -0.10 -0.04 1.64 1.53 2dhsA4 LEU 146 HD13 0.01 -0.02 -0.30 -0.04 0.93 0.58 2dhsA4 LEU 146 HD23 0.01 0.05 -0.32 -0.04 0.89 0.59 2dhsA4 SER 147 H 0.01 0.24 0.26 -0.55 8.46 8.42 2dhsA4 SER 147 HA 0.01 -0.18 0.82 -0.75 4.49 4.38 2dhsA4 SER 147 HB2 0.01 0.10 0.24 -0.04 3.95 4.26 2dhsA4 SER 147 HB3 0.01 0.03 0.31 -0.04 3.93 4.24 2dhsA4 ARG 148 H 0.02 -0.14 0.44 -0.55 8.46 8.22 2dhsA4 ARG 148 HA 0.02 0.06 0.39 -0.75 4.34 4.05 2dhsA4 ARG 148 HB2 0.03 0.06 0.01 -0.04 1.90 1.96 2dhsA4 ARG 148 HB3 0.03 -0.06 0.08 -0.04 1.80 1.80 2dhsA4 ARG 148 HG2 0.04 -0.04 -0.36 -0.04 1.67 1.26 2dhsA4 ARG 148 HG3 0.03 -0.03 -0.11 -0.04 1.67 1.53 2dhsA4 ARG 148 HD2 0.08 0.02 -0.09 -0.04 3.22 3.18 2dhsA4 ARG 148 HD3 0.06 0.03 -0.13 -0.04 3.22 3.14 2dhsA4 GLY 149 H 0.02 0.01 -0.38 -0.55 8.43 7.53 2dhsA4 GLY 149 HA2 0.00 0.06 0.16 -0.51 4.01 3.72 2dhsA4 GLY 149 HA3 0.00 0.18 0.82 -0.51 4.01 4.50 2dhsA4 CYS 150 H 0.02 0.23 0.21 -0.55 8.50 8.41 2dhsA4 CYS 150 HA -0.09 0.49 0.99 -0.75 4.58 5.21 2dhsA4 CYS 150 HB2 0.10 -0.11 -0.01 -0.04 2.97 2.91 2dhsA4 CYS 150 HB3 0.00 0.04 0.10 -0.04 2.97 3.08 2dhsA4 ALA 151 H -0.24 0.76 0.38 -0.55 8.40 8.76 2dhsA4 ALA 151 HA 0.10 -0.07 0.88 -0.75 4.34 4.50 2dhsA4 ALA 151 HB3 -0.01 0.06 0.02 -0.04 1.41 1.43 2dhsA4 PHE 152 H 0.20 0.34 0.14 -0.55 8.34 8.48 2dhsA4 PHE 152 HA -0.02 0.23 1.07 -0.75 4.62 5.14 2dhsA4 PHE 152 HB2 0.00 -0.08 0.02 -0.04 3.15 3.05 2dhsA4 PHE 152 HB3 0.01 0.04 0.01 -0.04 3.06 3.08 2dhsA4 PHE 152 HD2 0.07 -0.04 -0.16 -0.04 7.28 7.11 2dhsA4 PHE 152 HE2 0.15 -0.01 -0.09 -0.04 7.38 7.39 2dhsA4 PHE 152 HZ 0.24 -0.00 -0.06 -0.04 7.32 7.46 2dhsA4 VAL 153 H 0.00 0.53 0.34 -0.55 8.24 8.56 2dhsA4 VAL 153 HA -0.10 0.13 0.91 -0.75 4.13 4.32 2dhsA4 VAL 153 HB -0.38 -0.04 -0.06 -0.04 2.12 1.60 2dhsA4 VAL 153 HG13 -0.50 0.02 -0.14 -0.04 0.97 0.31 2dhsA4 VAL 153 HG23 -0.50 -0.02 -0.21 -0.04 0.95 0.19 2dhsA4 THR 154 H -0.11 0.65 0.34 -0.55 8.28 8.60 2dhsA4 THR 154 HA -0.04 0.40 1.08 -0.75 4.39 5.07 2dhsA4 THR 154 HB -0.05 -0.17 0.20 -0.04 4.32 4.26 2dhsA4 THR 154 HG23 -0.00 0.04 -0.05 -0.04 1.22 1.16 2dhsA4 PHE 155 H 0.07 0.35 -0.07 -0.55 8.34 8.14 2dhsA4 PHE 155 HA 0.00 0.05 1.06 -0.75 4.62 4.98 2dhsA4 PHE 155 HB2 -0.02 -0.01 -0.24 -0.04 3.15 2.84 2dhsA4 PHE 155 HB3 0.07 0.03 -0.15 -0.04 3.06 2.97 2dhsA4 PHE 155 HD2 0.10 -0.08 -0.23 -0.04 7.28 7.03 2dhsA4 PHE 155 HE2 0.34 -0.05 -0.09 -0.04 7.38 7.53 2dhsA4 PHE 155 HZ 0.26 -0.17 -0.17 -0.04 7.32 7.21 2dhsA4 THR 156 H -0.13 0.25 0.18 -0.55 8.28 8.03 2dhsA4 THR 156 HA 0.07 0.03 0.27 -0.75 4.39 4.01 2dhsA4 THR 156 HB 0.09 0.02 0.04 -0.04 4.32 4.43 2dhsA4 THR 156 HG23 -0.05 0.02 -0.04 -0.04 1.22 1.11 2dhsA4 THR 157 H 0.33 0.07 0.01 -0.55 8.28 8.14 2dhsA4 THR 157 HA 0.14 0.23 0.90 -0.75 4.39 4.90 2dhsA4 THR 157 HB 0.09 -0.08 0.07 -0.04 4.32 4.35 2dhsA4 THR 157 HG23 0.09 0.04 -0.00 -0.04 1.22 1.30 2dhsA4 ARG 158 H 0.13 0.25 0.22 -0.55 8.46 8.51 2dhsA4 ARG 158 HA 0.43 0.13 0.42 -0.75 4.34 4.58 2dhsA4 ARG 158 HB2 -0.24 0.05 0.07 -0.04 1.90 1.74 2dhsA4 ARG 158 HB3 0.01 0.18 0.22 -0.04 1.80 2.16 2dhsA4 ARG 158 HG2 0.03 -0.34 0.25 -0.04 1.67 1.56 2dhsA4 ARG 158 HG3 -0.06 0.07 0.08 -0.04 1.67 1.72 2dhsA4 ARG 158 HD2 0.01 -0.00 0.12 -0.04 3.22 3.30 2dhsA4 ARG 158 HD3 -0.02 0.13 0.13 -0.04 3.22 3.42 2dhsA4 ALA 159 H 0.03 0.11 -0.08 -0.55 8.40 7.91 2dhsA4 ALA 159 HA -0.03 0.13 0.39 -0.75 4.34 4.07 2dhsA4 ALA 159 HB3 -0.00 0.03 0.07 -0.04 1.41 1.47 2dhsA4 MET 160 H 0.03 0.06 -0.30 -0.55 8.47 7.71 2dhsA4 MET 160 HA -0.08 0.10 0.35 -0.75 4.52 4.13 2dhsA4 MET 160 HB2 0.09 -0.07 0.09 -0.04 2.15 2.22 2dhsA4 MET 160 HB3 -0.02 0.07 -0.04 -0.04 2.03 2.00 2dhsA4 MET 160 HG2 0.26 -0.05 -0.03 -0.04 2.63 2.77 2dhsA4 MET 160 HG3 -0.01 0.00 -0.09 -0.04 2.56 2.42 2dhsA4 MET 160 HE3 0.13 -0.00 -0.09 -0.04 2.10 2.10 2dhsA4 ALA 161 H -0.05 0.41 -0.39 -0.55 8.40 7.82 2dhsA4 ALA 161 HA -0.58 -0.01 0.35 -0.75 4.34 3.35 2dhsA4 ALA 161 HB3 0.19 0.06 0.05 -0.04 1.41 1.67 2dhsA4 GLN 162 H -0.01 0.51 -0.19 -0.55 8.47 8.23 2dhsA4 GLN 162 HA 0.01 -0.01 0.40 -0.75 4.36 4.01 2dhsA4 GLN 162 HB2 -0.05 0.21 0.18 -0.04 2.15 2.46 2dhsA4 GLN 162 HB3 -0.04 -0.04 0.09 -0.04 2.02 1.98 2dhsA4 GLN 162 HG2 -0.02 -0.04 0.07 -0.04 2.40 2.37 2dhsA4 GLN 162 HG3 0.00 0.21 0.09 -0.04 2.39 2.66 2dhsA4 GLN 162 HE21 -0.19 0.00 -0.13 -0.04 6.97 6.61 2dhsA4 GLN 162 HE22 -0.11 -0.01 -0.04 -0.04 7.69 7.49 2dhsA4 THR 163 H -0.16 0.31 -0.50 -0.55 8.28 7.37 2dhsA4 THR 163 HA -0.16 0.03 0.40 -0.75 4.39 3.90 2dhsA4 THR 163 HB -0.27 0.29 0.16 -0.04 4.32 4.46 2dhsA4 THR 163 HG23 -0.22 -0.01 -0.10 -0.04 1.22 0.85 2dhsA4 ALA 164 H -0.39 0.39 -0.26 -0.55 8.40 7.59 2dhsA4 ALA 164 HA -1.19 0.05 0.31 -0.75 4.34 2.75 2dhsA4 ALA 164 HB3 -0.14 0.04 0.03 -0.04 1.41 1.30 2dhsA4 ILE 165 H -0.14 0.33 -0.48 -0.55 8.25 7.40 2dhsA4 ILE 165 HA -0.01 -0.04 0.42 -0.75 4.18 3.80 2dhsA4 ILE 165 HB -0.06 0.32 0.23 -0.04 1.89 2.34 2dhsA4 ILE 165 HG12 -0.02 0.09 -0.02 -0.04 1.49 1.50 2dhsA4 ILE 165 HG13 -0.02 0.09 0.06 -0.04 1.21 1.31 2dhsA4 ILE 165 HG23 -0.07 0.03 0.03 -0.04 0.93 0.89 2dhsA4 ILE 165 HD13 0.01 -0.04 0.12 -0.04 0.88 0.93 2dhsA4 LYS 166 H -0.12 0.42 -0.16 -0.55 8.42 8.00 2dhsA4 LYS 166 HA -0.01 0.01 0.38 -0.75 4.32 3.95 2dhsA4 LYS 166 HB2 -0.05 -0.04 0.11 -0.04 1.87 1.85 2dhsA4 LYS 166 HB3 -0.11 0.17 0.14 -0.04 1.79 1.95 2dhsA4 LYS 166 HG2 -0.04 -0.05 -0.00 -0.04 1.46 1.33 2dhsA4 LYS 166 HG3 -0.04 0.05 -0.19 -0.04 1.46 1.24 2dhsA4 LYS 166 HD2 -0.01 0.05 0.16 -0.04 1.69 1.84 2dhsA4 LYS 166 HD3 -0.01 -0.05 0.05 -0.04 1.68 1.63 2dhsA4 LYS 166 HE2 -0.01 -0.04 0.02 -0.04 2.99 2.91 2dhsA4 LYS 166 HE3 -0.01 0.04 0.03 -0.04 2.99 3.00 2dhsA4 ALA 167 H -0.21 0.27 -0.47 -0.55 8.40 7.45 2dhsA4 ALA 167 HA -0.04 0.08 0.42 -0.75 4.34 4.04 2dhsA4 ALA 167 HB3 -0.20 0.00 0.03 -0.04 1.41 1.21 2dhsA4 MET 168 H -0.07 0.30 -0.30 -0.55 8.47 7.86 2dhsA4 MET 168 HA -0.02 0.18 0.86 -0.75 4.52 4.79 2dhsA4 MET 168 HB2 0.00 -0.09 0.06 -0.04 2.15 2.08 2dhsA4 MET 168 HB3 -0.01 -0.05 -0.13 -0.04 2.03 1.81 2dhsA4 MET 168 HG2 -0.10 0.12 -0.22 -0.04 2.63 2.39 2dhsA4 MET 168 HG3 -0.10 -0.07 -0.15 -0.04 2.56 2.19 2dhsA4 MET 168 HE3 0.08 -0.02 -0.19 -0.04 2.10 1.94 2dhsA4 HIS 169 H 0.09 0.16 0.26 -0.55 8.41 8.37 2dhsA4 HIS 169 HA -0.01 0.11 0.52 -0.75 4.63 4.49 2dhsA4 HIS 169 HB2 -0.01 0.08 0.40 -0.04 3.26 3.69 2dhsA4 HIS 169 HB3 -0.02 0.09 0.12 -0.04 3.20 3.35 2dhsA4 HIS 169 HD2 -0.01 0.02 -0.09 -0.04 6.97 6.85 2dhsA4 HIS 169 HE1 0.02 -0.03 0.01 -0.04 7.75 7.71 2dhsA4 GLN 170 H 0.03 0.33 -0.50 -0.55 8.47 7.79 2dhsA4 GLN 170 HA -0.05 0.13 0.90 -0.75 4.36 4.58 2dhsA4 GLN 170 HB2 0.00 0.12 0.22 -0.04 2.15 2.45 2dhsA4 GLN 170 HB3 -0.00 -0.04 0.21 -0.04 2.02 2.15 2dhsA4 GLN 170 HG2 0.13 -0.05 -0.24 -0.04 2.40 2.20 2dhsA4 GLN 170 HG3 0.04 -0.05 -0.01 -0.04 2.39 2.33 2dhsA4 GLN 170 HE21 -0.04 0.12 -0.40 -0.04 6.97 6.61 2dhsA4 GLN 170 HE22 -0.05 -0.06 0.02 -0.04 7.69 7.56 2dhsA4 ALA 171 H -0.04 0.25 -0.25 -0.55 8.40 7.82 2dhsA4 ALA 171 HA -0.02 0.13 0.68 -0.75 4.34 4.38 2dhsA4 ALA 171 HB3 -0.02 0.00 -0.09 -0.04 1.41 1.26 2dhsA4 GLN 172 H -0.05 0.05 0.07 -0.55 8.47 7.99 2dhsA4 GLN 172 HA -0.03 0.02 0.35 -0.75 4.36 3.94 2dhsA4 GLN 172 HB2 -0.05 0.02 -0.06 -0.04 2.15 2.02 2dhsA4 GLN 172 HB3 -0.05 -0.12 0.06 -0.04 2.02 1.87 2dhsA4 GLN 172 HG2 -0.11 -0.01 0.22 -0.04 2.40 2.46 2dhsA4 GLN 172 HG3 -0.08 0.19 0.23 -0.04 2.39 2.69 2dhsA4 GLN 172 HE21 -0.12 -0.10 0.07 -0.04 6.97 6.78 2dhsA4 GLN 172 HE22 -0.12 -0.02 0.09 -0.04 7.69 7.60 2dhsA4 THR 173 H -0.02 -0.05 0.15 -0.55 8.28 7.81 2dhsA4 THR 173 HA -0.02 0.29 0.69 -0.75 4.39 4.61 2dhsA4 THR 173 HB -0.01 0.18 0.08 -0.04 4.32 4.53 2dhsA4 THR 173 HG23 -0.01 -0.05 0.11 -0.04 1.22 1.23 2dhsA4 MET 174 H -0.02 -0.15 0.02 -0.55 8.47 7.78 2dhsA4 MET 174 HA -0.01 -0.07 0.40 -0.75 4.52 4.08 2dhsA4 MET 174 HB2 -0.01 0.24 0.21 -0.04 2.15 2.55 2dhsA4 MET 174 HB3 -0.01 0.01 0.09 -0.04 2.03 2.07 2dhsA4 MET 174 HG2 -0.02 -0.09 -0.13 -0.04 2.63 2.34 2dhsA4 MET 174 HG3 -0.03 0.10 -0.68 -0.04 2.56 1.92 2dhsA4 MET 174 HE3 -0.04 0.01 -0.04 -0.04 2.10 1.99 2dhsA4 GLU 175 H -0.01 -0.19 0.12 -0.55 8.60 7.98 2dhsA4 GLU 175 HA -0.01 0.18 0.48 -0.75 4.29 4.20 2dhsA4 GLU 175 HB2 -0.01 0.04 0.01 -0.04 2.09 2.09 2dhsA4 GLU 175 HB3 -0.01 0.32 -0.08 -0.04 1.99 2.17 2dhsA4 GLU 175 HG2 -0.01 -0.13 -0.34 -0.04 2.34 1.83 2dhsA4 GLU 175 HG3 -0.01 -0.24 -0.03 -0.04 2.34 2.03 2dhsA4 GLY 176 H -0.01 -0.29 0.20 -0.55 8.43 7.78 2dhsA4 GLY 176 HA2 -0.01 0.09 0.26 -0.51 4.01 3.84 2dhsA4 GLY 176 HA3 -0.00 0.23 0.61 -0.51 4.01 4.34 2dhsA4 CYS 177 H -0.01 -0.23 0.14 -0.55 8.50 7.86 2dhsA4 CYS 177 HA -0.01 0.25 0.69 -0.75 4.58 4.76 2dhsA4 CYS 177 HB2 -0.01 -0.19 0.23 -0.04 2.97 2.95 2dhsA4 CYS 177 HB3 -0.01 0.13 0.06 -0.04 2.97 3.10 2dhsA4 SER 178 H -0.01 -0.08 0.20 -0.55 8.46 8.02 2dhsA4 SER 178 HA -0.01 0.26 0.86 -0.75 4.49 4.85 2dhsA4 SER 178 HB2 -0.02 -0.16 0.14 -0.04 3.95 3.87 2dhsA4 SER 178 HB3 -0.02 0.13 0.06 -0.04 3.93 4.06 2dhsA4 SER 179 H -0.01 -0.31 0.12 -0.55 8.46 7.71 2dhsA4 SER 179 HA -0.01 -0.21 0.42 -0.75 4.49 3.93 2dhsA4 SER 179 HB2 -0.01 0.36 -0.03 -0.04 3.95 4.23 2dhsA4 SER 179 HB3 -0.01 0.05 0.04 -0.04 3.93 3.97 2dhsA4 PRO 180 HA -0.04 0.00 0.39 -0.51 4.44 4.28 2dhsA4 PRO 180 HB2 -0.02 0.03 0.14 -0.04 2.28 2.39 2dhsA4 PRO 180 HB3 -0.03 0.08 0.07 -0.04 2.02 2.10 2dhsA4 PRO 180 HG2 -0.01 0.06 0.08 -0.04 2.03 2.12 2dhsA4 PRO 180 HG3 -0.02 0.08 0.08 -0.04 2.03 2.13 2dhsA4 PRO 180 HD2 -0.01 0.15 0.19 -0.04 3.68 3.96 2dhsA4 PRO 180 HD3 -0.02 -0.07 0.21 -0.04 3.65 3.73 2dhsA4 MET 181 H -0.05 0.09 0.28 -0.55 8.47 8.24 2dhsA4 MET 181 HA -0.02 0.17 0.97 -0.75 4.52 4.89 2dhsA4 MET 181 HB2 -0.03 0.14 -0.00 -0.04 2.15 2.22 2dhsA4 MET 181 HB3 -0.02 -0.03 -0.11 -0.04 2.03 1.82 2dhsA4 MET 181 HG2 -0.02 -0.12 -0.05 -0.04 2.63 2.39 2dhsA4 MET 181 HG3 -0.02 0.25 0.04 -0.04 2.56 2.78 2dhsA4 MET 181 HE3 -0.02 0.01 -0.02 -0.04 2.10 2.03 2dhsA4 VAL 182 H -0.01 0.16 0.14 -0.55 8.24 7.98 2dhsA4 VAL 182 HA 0.15 0.22 1.05 -0.75 4.13 4.80 2dhsA4 VAL 182 HB 0.07 0.06 -0.06 -0.04 2.12 2.16 2dhsA4 VAL 182 HG13 0.06 -0.03 0.12 -0.04 0.97 1.07 2dhsA4 VAL 182 HG23 0.27 0.01 -0.14 -0.04 0.95 1.05 2dhsA4 VAL 183 H 0.34 0.24 0.18 -0.55 8.24 8.46 2dhsA4 VAL 183 HA 0.04 0.63 1.02 -0.75 4.13 5.07 2dhsA4 VAL 183 HB 0.07 -0.11 0.08 -0.04 2.12 2.12 2dhsA4 VAL 183 HG13 0.11 -0.01 -0.26 -0.04 0.97 0.77 2dhsA4 VAL 183 HG23 0.04 0.00 -0.30 -0.04 0.95 0.65 2dhsA4 LYS 184 H 0.09 0.42 0.29 -0.55 8.42 8.67 2dhsA4 LYS 184 HA -0.03 0.13 0.82 -0.75 4.32 4.48 2dhsA4 LYS 184 HB2 -0.05 0.08 0.04 -0.04 1.87 1.91 2dhsA4 LYS 184 HB3 -0.15 0.03 -0.20 -0.04 1.79 1.43 2dhsA4 LYS 184 HG2 0.14 -0.04 -0.03 -0.04 1.46 1.49 2dhsA4 LYS 184 HG3 0.04 0.05 -0.29 -0.04 1.46 1.21 2dhsA4 LYS 184 HD2 -0.02 0.07 -0.07 -0.04 1.69 1.63 2dhsA4 LYS 184 HD3 0.04 -0.03 -0.09 -0.04 1.68 1.56 2dhsA4 LYS 184 HE2 -0.00 0.00 -0.05 -0.04 2.99 2.89 2dhsA4 LYS 184 HE3 0.01 -0.04 -0.07 -0.04 2.99 2.84 2dhsA4 PHE 185 H 0.15 0.14 0.14 -0.55 8.34 8.22 2dhsA4 PHE 185 HA 0.03 0.28 0.66 -0.75 4.62 4.83 2dhsA4 PHE 185 HB2 -0.02 -0.08 0.18 -0.04 3.15 3.18 2dhsA4 PHE 185 HB3 -0.03 0.05 0.10 -0.04 3.06 3.14 2dhsA4 PHE 185 HD2 0.00 0.06 -0.04 -0.04 7.28 7.26 2dhsA4 PHE 185 HE2 0.08 0.03 0.13 -0.04 7.38 7.58 2dhsA4 PHE 185 HZ 0.08 0.11 0.29 -0.04 7.32 7.76 2dhsA4 ALA 186 H -0.09 0.15 -0.00 -0.55 8.40 7.90 2dhsA4 ALA 186 HA 0.00 -0.02 0.30 -0.75 4.34 3.86 2dhsA4 ALA 186 HB3 0.06 -0.00 0.01 -0.04 1.41 1.44 2dhsA4 ASP 187 H -0.06 0.06 0.08 -0.55 8.40 7.92 2dhsA4 ASP 187 HA -0.11 -0.00 0.20 -0.75 4.63 3.96 2dhsA4 ASP 187 HB2 -1.07 0.22 -0.10 -0.04 2.71 1.72 2dhsA4 ASP 187 HB3 -0.40 0.05 0.04 -0.04 2.70 2.35