============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. TYR 5 0.840 -12.076 -20.192 -4.502 -99.200 -91.000 PHE 44 1.000 -19.810 -13.739 -1.022 -99.200 -91.000 PHE 56 1.000 -8.955 -13.028 -7.447 -99.200 -91.000 HIS 59 0.900 -7.993 -5.793 -7.888 -99.200 -91.000 PHE 85 1.000 -26.761 -3.756 15.556 -99.200 -91.000 TRP 90 1.040 -19.377 -5.935 10.256 -99.200 -91.000 TRP6 90 1.020 -20.801 -6.776 8.594 -99.200 -91.000 TYR 104 0.840 -18.154 -8.614 22.247 -99.200 -91.000 HIS 136 0.900 -7.999 -7.319 14.288 -99.200 -91.000 TYR 148 0.840 -10.515 -13.071 14.936 -99.200 -91.000 TRP 150 1.040 -12.059 -16.098 10.104 -99.200 -91.000 TRP6 150 1.020 -12.629 -13.813 10.209 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sfeA1 LEU 12 HA 0.03 -0.02 0.14 -0.75 4.35 3.74 1sfeA1 LEU 12 HB2 0.03 -0.03 -0.05 -0.04 1.64 1.56 1sfeA1 LEU 12 HB3 0.07 0.01 0.08 -0.04 1.64 1.75 1sfeA1 LEU 12 HG 0.04 -0.02 0.04 -0.04 1.64 1.66 1sfeA1 LEU 12 HD13 0.03 -0.00 0.01 -0.04 0.93 0.92 1sfeA1 LEU 12 HD23 0.07 0.01 0.03 -0.04 0.89 0.96 1sfeA1 ALA 13 H -0.01 0.15 0.09 -0.55 8.40 8.08 1sfeA1 ALA 13 HA -0.02 0.02 0.39 -0.75 4.34 3.97 1sfeA1 ALA 13 HB3 -0.04 -0.02 0.06 -0.04 1.41 1.37 1sfeA1 VAL 14 H -0.04 0.20 0.22 -0.55 8.24 8.07 1sfeA1 VAL 14 HA -0.16 0.26 1.09 -0.75 4.13 4.57 1sfeA1 VAL 14 HB -0.03 -0.08 0.08 -0.04 2.12 2.06 1sfeA1 VAL 14 HG13 -0.22 -0.02 -0.25 -0.04 0.97 0.43 1sfeA1 VAL 14 HG23 -0.30 0.07 -0.17 -0.04 0.95 0.51 1sfeA1 ARG 15 H -0.23 0.76 0.41 -0.55 8.46 8.85 1sfeA1 ARG 15 HA -0.25 0.34 0.98 -0.75 4.34 4.66 1sfeA1 ARG 15 HB2 -0.82 -0.01 0.10 -0.04 1.90 1.13 1sfeA1 ARG 15 HB3 -1.03 -0.03 -0.02 -0.04 1.80 0.68 1sfeA1 ARG 15 HG2 -0.28 0.06 -0.08 -0.04 1.67 1.33 1sfeA1 ARG 15 HG3 -0.26 0.00 -0.15 -0.04 1.67 1.22 1sfeA1 ARG 15 HD2 -0.49 -0.05 -0.01 -0.04 3.22 2.63 1sfeA1 ARG 15 HD3 -0.20 -0.03 -0.04 -0.04 3.22 2.91 1sfeA1 TYR 16 H -0.32 0.45 0.29 -0.55 8.29 8.17 1sfeA1 TYR 16 HA 0.18 0.32 1.09 -0.75 4.56 5.40 1sfeA1 TYR 16 HB2 0.07 0.06 -0.06 -0.04 3.06 3.09 1sfeA1 TYR 16 HB3 0.00 -0.00 -0.37 -0.04 2.98 2.57 1sfeA1 TYR 16 HD2 0.03 0.02 -0.46 -0.04 7.15 6.70 1sfeA1 TYR 16 HE2 0.03 0.08 -0.24 -0.04 6.85 6.67 1sfeA1 ALA 17 H 0.39 0.65 0.37 -0.55 8.40 9.26 1sfeA1 ALA 17 HA 0.14 0.06 0.77 -0.75 4.34 4.55 1sfeA1 ALA 17 HB3 0.06 0.02 -0.06 -0.04 1.41 1.39 1sfeA1 LEU 18 H 0.10 0.17 0.19 -0.55 8.37 8.28 1sfeA1 LEU 18 HA 0.07 0.37 1.16 -0.75 4.35 5.19 1sfeA1 LEU 18 HB2 0.10 -0.06 0.10 -0.04 1.64 1.74 1sfeA1 LEU 18 HB3 0.05 0.01 0.02 -0.04 1.64 1.68 1sfeA1 LEU 18 HG 0.09 0.13 -0.08 -0.04 1.64 1.75 1sfeA1 LEU 18 HD13 0.21 -0.03 -0.17 -0.04 0.93 0.90 1sfeA1 LEU 18 HD23 0.03 -0.01 -0.14 -0.04 0.89 0.72 1sfeA1 ALA 19 H 0.00 0.64 0.35 -0.55 8.40 8.84 1sfeA1 ALA 19 HA -0.01 0.08 0.62 -0.75 4.34 4.28 1sfeA1 ALA 19 HB3 -0.03 0.03 -0.02 -0.04 1.41 1.34 1sfeA1 ASP 20 H -0.02 0.12 0.17 -0.55 8.40 8.12 1sfeA1 ASP 20 HA -0.02 0.17 0.78 -0.75 4.63 4.81 1sfeA1 ASP 20 HB2 -0.02 -0.02 0.12 -0.04 2.71 2.75 1sfeA1 ASP 20 HB3 -0.02 0.06 0.06 -0.04 2.70 2.76 1sfeA1 CYS 21 H -0.03 0.55 0.31 -0.55 8.50 8.77 1sfeA1 CYS 21 HA -0.03 0.12 0.35 -0.75 4.58 4.26 1sfeA1 CYS 21 HB2 -0.05 0.01 0.08 -0.04 2.97 2.97 1sfeA1 CYS 21 HB3 -0.05 0.11 -0.16 -0.04 2.97 2.83 1sfeA1 GLU 22 H -0.04 0.24 0.10 -0.55 8.60 8.36 1sfeA1 GLU 22 HA -0.02 0.04 0.31 -0.75 4.29 3.86 1sfeA1 GLU 22 HB2 -0.04 0.05 0.19 -0.04 2.09 2.25 1sfeA1 GLU 22 HB3 -0.03 0.08 -0.01 -0.04 1.99 1.98 1sfeA1 GLU 22 HG2 -0.02 0.01 0.06 -0.04 2.34 2.35 1sfeA1 GLU 22 HG3 -0.02 -0.08 0.08 -0.04 2.34 2.28 1sfeA1 LEU 23 H -0.05 0.09 -0.36 -0.55 8.37 7.50 1sfeA1 LEU 23 HA -0.02 0.14 0.58 -0.75 4.35 4.29 1sfeA1 LEU 23 HB2 -0.08 0.01 -0.10 -0.04 1.64 1.44 1sfeA1 LEU 23 HB3 -0.04 -0.07 0.07 -0.04 1.64 1.56 1sfeA1 LEU 23 HG -0.08 -0.02 -0.07 -0.04 1.64 1.43 1sfeA1 LEU 23 HD13 -0.04 0.00 -0.09 -0.04 0.93 0.77 1sfeA1 LEU 23 HD23 -0.07 -0.01 -0.10 -0.04 0.89 0.67 1sfeA1 GLY 24 H -0.03 0.62 -0.32 -0.55 8.43 8.16 1sfeA1 GLY 24 HA2 -0.01 -0.01 0.32 -0.51 4.01 3.80 1sfeA1 GLY 24 HA3 -0.01 0.14 0.90 -0.51 4.01 4.53 1sfeA1 ARG 25 H -0.01 0.38 0.32 -0.55 8.46 8.60 1sfeA1 ARG 25 HA -0.02 0.16 0.60 -0.75 4.34 4.32 1sfeA1 ARG 25 HB2 -0.00 -0.00 0.05 -0.04 1.90 1.91 1sfeA1 ARG 25 HB3 -0.00 -0.06 -0.24 -0.04 1.80 1.45 1sfeA1 ARG 25 HG2 0.01 -0.19 -0.32 -0.04 1.67 1.12 1sfeA1 ARG 25 HG3 0.00 0.10 -0.15 -0.04 1.67 1.57 1sfeA1 ARG 25 HD2 -0.00 0.05 -0.12 -0.04 3.22 3.11 1sfeA1 ARG 25 HD3 0.01 -0.01 -0.08 -0.04 3.22 3.10 1sfeA1 CYS 26 H -0.03 0.65 0.38 -0.55 8.50 8.95 1sfeA1 CYS 26 HA -0.09 0.28 1.07 -0.75 4.58 5.08 1sfeA1 CYS 26 HB2 -0.13 0.07 0.02 -0.04 2.97 2.89 1sfeA1 CYS 26 HB3 -0.11 -0.03 -0.23 -0.04 2.97 2.56 1sfeA1 LEU 27 H -0.07 0.60 0.29 -0.55 8.37 8.65 1sfeA1 LEU 27 HA 0.04 0.30 1.08 -0.75 4.35 5.02 1sfeA1 LEU 27 HB2 -0.02 -0.09 -0.12 -0.04 1.64 1.38 1sfeA1 LEU 27 HB3 -0.02 -0.05 0.07 -0.04 1.64 1.60 1sfeA1 LEU 27 HG 0.09 0.12 -0.10 -0.04 1.64 1.72 1sfeA1 LEU 27 HD13 -0.31 -0.01 -0.28 -0.04 0.93 0.29 1sfeA1 LEU 27 HD23 0.00 0.00 -0.39 -0.04 0.89 0.46 1sfeA1 VAL 28 H 0.10 0.52 0.31 -0.55 8.24 8.62 1sfeA1 VAL 28 HA 0.03 0.29 1.06 -0.75 4.13 4.76 1sfeA1 VAL 28 HB 0.03 -0.06 0.10 -0.04 2.12 2.15 1sfeA1 VAL 28 HG13 0.08 -0.01 -0.14 -0.04 0.97 0.86 1sfeA1 VAL 28 HG23 -0.03 0.01 -0.10 -0.04 0.95 0.79 1sfeA1 ALA 29 H 0.07 0.59 0.41 -0.55 8.40 8.92 1sfeA1 ALA 29 HA 0.15 0.33 1.13 -0.75 4.34 5.20 1sfeA1 ALA 29 HB3 -0.01 -0.01 -0.12 -0.04 1.41 1.23 1sfeA1 GLU 30 H -0.10 0.75 0.38 -0.55 8.60 9.08 1sfeA1 GLU 30 HA -0.02 0.09 1.00 -0.75 4.29 4.60 1sfeA1 GLU 30 HB2 0.28 -0.05 -0.23 -0.04 2.09 2.06 1sfeA1 GLU 30 HB3 -0.03 -0.06 0.07 -0.04 1.99 1.93 1sfeA1 GLU 30 HG2 0.05 0.43 -0.08 -0.04 2.34 2.69 1sfeA1 GLU 30 HG3 0.12 -0.09 -0.28 -0.04 2.34 2.05 1sfeA1 SER 31 H -0.09 0.42 0.23 -0.55 8.46 8.48 1sfeA1 SER 31 HA -0.12 0.44 0.96 -0.75 4.49 5.01 1sfeA1 SER 31 HB2 -0.07 -0.01 0.18 -0.04 3.95 4.00 1sfeA1 SER 31 HB3 -0.19 0.07 0.09 -0.04 3.93 3.85 1sfeA1 GLU 32 H -0.03 0.21 0.14 -0.55 8.60 8.37 1sfeA1 GLU 32 HA -0.00 0.12 0.37 -0.75 4.29 4.02 1sfeA1 GLU 32 HB2 -0.02 0.01 0.11 -0.04 2.09 2.15 1sfeA1 GLU 32 HB3 -0.00 0.02 0.06 -0.04 1.99 2.03 1sfeA1 GLU 32 HG2 -0.00 -0.00 0.03 -0.04 2.34 2.32 1sfeA1 GLU 32 HG3 0.00 0.02 0.10 -0.04 2.34 2.43 1sfeA1 ARG 33 H -0.01 -0.00 -0.23 -0.55 8.46 7.66 1sfeA1 ARG 33 HA 0.01 0.16 0.54 -0.75 4.34 4.29 1sfeA1 ARG 33 HB2 0.01 -0.05 -0.00 -0.04 1.90 1.81 1sfeA1 ARG 33 HB3 0.01 0.08 -0.13 -0.04 1.80 1.73 1sfeA1 ARG 33 HG2 0.02 0.03 -0.01 -0.04 1.67 1.67 1sfeA1 ARG 33 HG3 0.01 -0.05 -0.10 -0.04 1.67 1.50 1sfeA1 ARG 33 HD2 0.02 -0.02 -0.03 -0.04 3.22 3.15 1sfeA1 ARG 33 HD3 0.03 0.01 -0.04 -0.04 3.22 3.18 1sfeA1 GLY 34 H -0.01 0.07 -0.17 -0.55 8.43 7.78 1sfeA1 GLY 34 HA2 0.00 0.03 0.09 -0.51 4.01 3.63 1sfeA1 GLY 34 HA3 -0.01 0.25 0.21 -0.51 4.01 3.95 1sfeA1 ILE 35 H -0.02 0.48 0.19 -0.55 8.25 8.35 1sfeA1 ILE 35 HA 0.02 0.16 0.81 -0.75 4.18 4.40 1sfeA1 ILE 35 HB -0.02 0.02 0.13 -0.04 1.89 1.97 1sfeA1 ILE 35 HG12 -0.04 0.08 0.05 -0.04 1.49 1.55 1sfeA1 ILE 35 HG13 -0.03 -0.01 -0.02 -0.04 1.21 1.12 1sfeA1 ILE 35 HG23 -0.00 -0.00 -0.03 -0.04 0.93 0.86 1sfeA1 ILE 35 HD13 0.08 -0.02 -0.07 -0.04 0.88 0.82 1sfeA1 CYS 36 H -0.06 0.40 0.36 -0.55 8.50 8.65 1sfeA1 CYS 36 HA -0.01 0.30 0.87 -0.75 4.58 4.98 1sfeA1 CYS 36 HB2 -0.15 0.04 0.13 -0.04 2.97 2.95 1sfeA1 CYS 36 HB3 -0.15 -0.08 0.02 -0.04 2.97 2.73 1sfeA1 ALA 37 H -0.01 0.26 0.17 -0.55 8.40 8.27 1sfeA1 ALA 37 HA 0.06 0.29 0.52 -0.75 4.34 4.46 1sfeA1 ALA 37 HB3 0.19 0.01 -0.06 -0.04 1.41 1.52 1sfeA1 ILE 38 H 0.00 0.76 0.32 -0.55 8.25 8.78 1sfeA1 ILE 38 HA -0.06 0.26 0.99 -0.75 4.18 4.61 1sfeA1 ILE 38 HB -0.13 -0.16 0.19 -0.04 1.89 1.75 1sfeA1 ILE 38 HG12 -0.05 -0.00 0.07 -0.04 1.49 1.46 1sfeA1 ILE 38 HG13 -0.04 -0.08 -0.38 -0.04 1.21 0.67 1sfeA1 ILE 38 HG23 -0.18 0.01 -0.07 -0.04 0.93 0.65 1sfeA1 ILE 38 HD13 -0.06 0.00 -0.06 -0.04 0.88 0.73 1sfeA1 LEU 39 H -0.10 0.64 0.31 -0.55 8.37 8.67 1sfeA1 LEU 39 HA -0.35 0.19 0.93 -0.75 4.35 4.37 1sfeA1 LEU 39 HB2 0.01 -0.09 0.06 -0.04 1.64 1.57 1sfeA1 LEU 39 HB3 0.18 0.04 0.09 -0.04 1.64 1.90 1sfeA1 LEU 39 HG 0.08 -0.05 -0.30 -0.04 1.64 1.32 1sfeA1 LEU 39 HD13 0.09 -0.00 -0.10 -0.04 0.93 0.87 1sfeA1 LEU 39 HD23 0.33 0.05 -0.00 -0.04 0.89 1.23 1sfeA1 LEU 40 H -1.08 0.18 0.16 -0.55 8.37 7.09 1sfeA1 LEU 40 HA -0.21 0.32 1.03 -0.75 4.35 4.74 1sfeA1 LEU 40 HB2 -0.40 -0.05 0.06 -0.04 1.64 1.21 1sfeA1 LEU 40 HB3 -0.18 0.11 0.03 -0.04 1.64 1.55 1sfeA1 LEU 40 HG -0.83 -0.11 -0.35 -0.04 1.64 0.31 1sfeA1 LEU 40 HD13 -0.29 -0.00 -0.11 -0.04 0.93 0.49 1sfeA1 LEU 40 HD23 -0.23 0.03 -0.23 -0.04 0.89 0.42 1sfeA1 GLY 41 H -0.04 0.74 0.30 -0.55 8.43 8.88 1sfeA1 GLY 41 HA2 0.07 0.06 0.37 -0.51 4.01 4.00 1sfeA1 GLY 41 HA3 0.05 -0.03 0.41 -0.51 4.01 3.93 1sfeA1 ASP 42 H 0.04 0.08 0.21 -0.55 8.40 8.17 1sfeA1 ASP 42 HA 0.01 0.18 1.00 -0.75 4.63 5.07 1sfeA1 ASP 42 HB2 0.03 -0.03 0.12 -0.04 2.71 2.78 1sfeA1 ASP 42 HB3 0.02 0.03 0.10 -0.04 2.70 2.81 1sfeA1 ASP 43 H 0.02 0.09 0.13 -0.55 8.40 8.08 1sfeA1 ASP 43 HA 0.01 0.26 0.90 -0.75 4.63 5.06 1sfeA1 ASP 43 HB2 0.01 0.02 0.09 -0.04 2.71 2.80 1sfeA1 ASP 43 HB3 0.02 0.10 -0.17 -0.04 2.70 2.60 1sfeA1 ASP 44 H 0.02 0.24 0.11 -0.55 8.40 8.22 1sfeA1 ASP 44 HA 0.01 0.09 0.23 -0.75 4.63 4.21 1sfeA1 ASP 44 HB2 0.03 -0.01 0.11 -0.04 2.71 2.80 1sfeA1 ASP 44 HB3 0.04 0.06 -0.02 -0.04 2.70 2.74 1sfeA1 ALA 45 H 0.01 0.10 -0.12 -0.55 8.40 7.85 1sfeA1 THR 46 H 0.01 0.09 -0.28 -0.55 8.28 7.55 1sfeA1 THR 46 HA 0.00 0.08 0.48 -0.75 4.39 4.20 1sfeA1 THR 46 HB 0.02 0.07 0.06 -0.04 4.32 4.42 1sfeA1 THR 46 HG23 0.01 -0.01 0.01 -0.04 1.22 1.19 1sfeA1 LEU 47 H 0.01 0.36 -0.08 -0.55 8.37 8.11 1sfeA1 LEU 47 HA 0.02 0.05 0.26 -0.75 4.35 3.93 1sfeA1 LEU 47 HB2 -0.02 0.03 0.02 -0.04 1.64 1.64 1sfeA1 LEU 47 HB3 -0.03 0.01 -0.12 -0.04 1.64 1.46 1sfeA1 LEU 47 HG 0.01 0.02 -0.17 -0.04 1.64 1.46 1sfeA1 LEU 47 HD13 -0.01 0.01 -0.48 -0.04 0.93 0.41 1sfeA1 LEU 47 HD23 0.04 0.00 -0.39 -0.04 0.89 0.50 1sfeA1 ILE 48 H -0.05 0.59 -0.20 -0.55 8.25 8.04 1sfeA1 ILE 48 HA -0.24 0.01 0.21 -0.75 4.18 3.41 1sfeA1 ILE 48 HB -0.04 0.06 0.04 -0.04 1.89 1.91 1sfeA1 ILE 48 HG12 -0.29 -0.02 -0.10 -0.04 1.49 1.04 1sfeA1 ILE 48 HG13 -0.07 0.06 0.02 -0.04 1.21 1.18 1sfeA1 ILE 48 HG23 -0.12 0.00 -0.09 -0.04 0.93 0.69 1sfeA1 ILE 48 HD13 0.08 -0.04 -0.15 -0.04 0.88 0.73 1sfeA1 SER 49 H -0.02 0.45 -0.11 -0.55 8.46 8.23 1sfeA1 SER 49 HA -0.02 0.07 0.52 -0.75 4.49 4.31 1sfeA1 SER 49 HB2 -0.01 -0.01 -0.01 -0.04 3.95 3.88 1sfeA1 SER 49 HB3 -0.01 -0.03 0.09 -0.04 3.93 3.94 1sfeA1 GLU 50 H -0.01 0.72 -0.04 -0.55 8.60 8.73 1sfeA1 GLU 50 HA -0.01 -0.01 0.36 -0.75 4.29 3.87 1sfeA1 GLU 50 HB2 0.02 0.09 0.12 -0.04 2.09 2.29 1sfeA1 GLU 50 HB3 0.04 0.06 0.12 -0.04 1.99 2.17 1sfeA1 GLU 50 HG2 0.04 0.02 -0.02 -0.04 2.34 2.34 1sfeA1 GLU 50 HG3 0.01 -0.04 0.05 -0.04 2.34 2.31 1sfeA1 LEU 51 H -0.02 0.66 -0.13 -0.55 8.37 8.32 1sfeA1 LEU 51 HA 0.07 -0.01 0.36 -0.75 4.35 4.02 1sfeA1 LEU 51 HB2 -0.04 -0.00 -0.01 -0.04 1.64 1.54 1sfeA1 LEU 51 HB3 -0.13 0.10 0.04 -0.04 1.64 1.60 1sfeA1 LEU 51 HG -0.06 -0.08 -0.18 -0.04 1.64 1.29 1sfeA1 LEU 51 HD13 0.03 0.02 -0.25 -0.04 0.93 0.69 1sfeA1 LEU 51 HD23 0.28 -0.03 -0.09 -0.04 0.89 1.01 1sfeA1 GLN 52 H -0.03 0.63 -0.09 -0.55 8.47 8.43 1sfeA1 GLN 52 HA 0.04 0.23 0.19 -0.75 4.36 4.07 1sfeA1 GLN 52 HB2 -0.01 0.16 0.24 -0.04 2.15 2.49 1sfeA1 GLN 52 HB3 -0.00 -0.07 0.03 -0.04 2.02 1.94 1sfeA1 GLN 52 HG2 0.02 -0.02 0.15 -0.04 2.40 2.51 1sfeA1 GLN 52 HG3 0.04 0.07 0.14 -0.04 2.39 2.60 1sfeA1 GLN 52 HE21 0.05 -0.14 0.01 -0.04 6.97 6.85 1sfeA1 GLN 52 HE22 0.05 0.19 0.09 -0.04 7.69 7.98 1sfeA1 GLN 53 H -0.02 0.61 -0.33 -0.55 8.47 8.19 1sfeA1 GLN 53 HA -0.03 -0.06 0.33 -0.75 4.36 3.84 1sfeA1 GLN 53 HB2 -0.03 0.20 0.17 -0.04 2.15 2.45 1sfeA1 GLN 53 HB3 -0.05 -0.00 -0.08 -0.04 2.02 1.84 1sfeA1 GLN 53 HG2 -0.03 -0.05 -0.00 -0.04 2.40 2.27 1sfeA1 GLN 53 HG3 -0.02 -0.06 0.03 -0.04 2.39 2.29 1sfeA1 GLN 53 HE21 -0.03 -0.06 -0.01 -0.04 6.97 6.83 1sfeA1 GLN 53 HE22 -0.03 -0.02 -0.01 -0.04 7.69 7.59 1sfeA1 MET 54 H -0.11 0.31 -0.21 -0.55 8.47 7.92 1sfeA1 MET 54 HA -0.25 0.10 0.89 -0.75 4.52 4.51 1sfeA1 MET 54 HB2 -0.96 -0.04 -0.01 -0.04 2.15 1.10 1sfeA1 MET 54 HB3 -0.28 -0.06 0.08 -0.04 2.03 1.72 1sfeA1 MET 54 HG2 -0.10 0.18 0.16 -0.04 2.63 2.83 1sfeA1 MET 54 HG3 -0.13 -0.01 0.08 -0.04 2.56 2.46 1sfeA1 MET 54 HE3 0.08 0.01 -0.15 -0.04 2.10 2.00 1sfeA1 PHE 55 H -0.04 0.91 0.02 -0.55 8.34 8.67 1sfeA1 PHE 55 HA 0.01 0.12 0.77 -0.75 4.62 4.77 1sfeA1 PHE 55 HB2 0.01 -0.04 0.08 -0.04 3.15 3.16 1sfeA1 PHE 55 HB3 0.02 -0.05 0.04 -0.04 3.06 3.03 1sfeA1 PHE 55 HD2 0.01 0.00 -0.04 -0.04 7.28 7.21 1sfeA1 PHE 55 HE2 0.02 0.01 -0.06 -0.04 7.38 7.30 1sfeA1 PHE 55 HZ 0.02 0.06 0.01 -0.04 7.32 7.37 1sfeA1 PRO 56 HA 0.04 0.16 0.55 -0.51 4.44 4.68 1sfeA1 PRO 56 HB2 0.03 -0.08 0.02 -0.04 2.28 2.21 1sfeA1 PRO 56 HB3 0.02 -0.01 0.08 -0.04 2.02 2.07 1sfeA1 PRO 56 HG2 0.01 -0.06 0.01 -0.04 2.03 1.95 1sfeA1 PRO 56 HG3 -0.01 0.26 -0.05 -0.04 2.03 2.19 1sfeA1 PRO 56 HD2 0.07 -0.00 0.12 -0.04 3.68 3.82 1sfeA1 PRO 56 HD3 -0.01 0.34 -0.42 -0.04 3.65 3.52 1sfeA1 ALA 57 H 0.07 0.12 -0.07 -0.55 8.40 7.98 1sfeA1 ALA 57 HA 0.05 0.22 0.88 -0.75 4.34 4.74 1sfeA1 ALA 57 HB3 0.03 -0.02 0.07 -0.04 1.41 1.45 1sfeA1 ALA 58 H 0.11 0.23 -0.51 -0.55 8.40 7.68 1sfeA1 ALA 58 HA 0.07 0.12 0.48 -0.75 4.34 4.26 1sfeA1 ALA 58 HB3 0.18 -0.02 -0.08 -0.04 1.41 1.45 1sfeA1 ASP 59 H 0.01 0.42 0.42 -0.55 8.40 8.69 1sfeA1 ASP 59 HA 0.07 0.13 0.90 -0.75 4.63 4.97 1sfeA1 ASP 59 HB2 -0.01 0.12 -0.01 -0.04 2.71 2.77 1sfeA1 ASP 59 HB3 -0.08 0.00 0.08 -0.04 2.70 2.67 1sfeA1 ASN 60 H -0.28 0.07 0.19 -0.55 8.53 7.96 1sfeA1 ASN 60 HA -0.72 0.32 0.74 -0.75 4.76 4.34 1sfeA1 ASN 60 HB2 -0.23 -0.05 0.24 -0.04 2.88 2.80 1sfeA1 ASN 60 HB3 -0.70 0.01 0.12 -0.04 2.79 2.17 1sfeA1 ASN 60 HD21 -0.03 0.00 0.04 -0.04 7.03 7.00 1sfeA1 ASN 60 HD22 -0.06 -0.01 0.06 -0.04 7.74 7.69 1sfeA1 ALA 61 H -0.06 0.26 0.08 -0.55 8.40 8.13 1sfeA1 ALA 61 HA -0.07 0.11 0.48 -0.75 4.34 4.11 1sfeA1 ALA 61 HB3 -0.15 0.03 0.09 -0.04 1.41 1.33 1sfeA1 PRO 62 HA 0.02 0.11 0.43 -0.51 4.44 4.49 1sfeA1 PRO 62 HB2 -0.01 0.06 -0.08 -0.04 2.28 2.21 1sfeA1 PRO 62 HB3 -0.01 0.04 0.11 -0.04 2.02 2.12 1sfeA1 PRO 62 HG2 -0.02 -0.01 0.04 -0.04 2.03 2.00 1sfeA1 PRO 62 HG3 -0.02 0.08 0.04 -0.04 2.03 2.08 1sfeA1 PRO 62 HD2 -0.05 0.20 -0.07 -0.04 3.68 3.72 1sfeA1 PRO 62 HD3 -0.05 0.09 0.03 -0.04 3.65 3.68 1sfeA1 ALA 63 H -0.00 0.08 -0.24 -0.55 8.40 7.69 1sfeA1 ALA 63 HA -0.00 0.22 0.65 -0.75 4.34 4.45 1sfeA1 ALA 63 HB3 -0.01 0.01 0.04 -0.04 1.41 1.41 1sfeA1 ASP 64 H 0.04 0.25 -0.36 -0.55 8.40 7.78 1sfeA1 ASP 64 HA 0.00 0.06 0.46 -0.75 4.63 4.40 1sfeA1 ASP 64 HB2 0.00 0.05 0.13 -0.04 2.71 2.85 1sfeA1 ASP 64 HB3 0.16 0.09 0.22 -0.04 2.70 3.13 1sfeA1 LEU 65 H -0.01 0.27 0.29 -0.55 8.37 8.37 1sfeA1 LEU 65 HA -0.02 0.13 0.39 -0.75 4.35 4.09 1sfeA1 LEU 65 HB2 -0.02 -0.07 0.12 -0.04 1.64 1.63 1sfeA1 LEU 65 HB3 -0.03 0.02 -0.02 -0.04 1.64 1.58 1sfeA1 LEU 65 HG -0.01 0.15 0.16 -0.04 1.64 1.90 1sfeA1 LEU 65 HD13 -0.01 -0.00 0.04 -0.04 0.93 0.91 1sfeA1 LEU 65 HD23 -0.02 0.01 0.03 -0.04 0.89 0.87 1sfeA1 MET 66 H -0.03 0.08 -0.16 -0.55 8.47 7.81 1sfeA1 MET 66 HA -0.12 0.11 0.46 -0.75 4.52 4.21 1sfeA1 MET 66 HB2 -0.06 0.04 0.07 -0.04 2.15 2.15 1sfeA1 MET 66 HB3 -0.06 -0.04 0.10 -0.04 2.03 1.99 1sfeA1 MET 66 HG2 -0.31 0.02 -0.14 -0.04 2.63 2.15 1sfeA1 MET 66 HG3 -0.12 0.03 0.03 -0.04 2.56 2.45 1sfeA1 MET 66 HE3 0.03 0.02 -0.04 -0.04 2.10 2.06 1sfeA1 PHE 67 H 0.06 0.06 -0.25 -0.55 8.34 7.65 1sfeA1 PHE 67 HA -0.22 0.08 0.33 -0.75 4.62 4.06 1sfeA1 PHE 67 HB2 -0.08 -0.00 0.04 -0.04 3.15 3.06 1sfeA1 PHE 67 HB3 -0.08 0.10 0.11 -0.04 3.06 3.15 1sfeA1 PHE 67 HD2 -0.02 0.09 -0.06 -0.04 7.28 7.24 1sfeA1 PHE 67 HE2 -0.02 0.02 -0.33 -0.04 7.38 7.01 1sfeA1 PHE 67 HZ 0.02 0.06 -0.20 -0.04 7.32 7.16 1sfeA1 GLN 68 H -0.04 0.53 -0.19 -0.55 8.47 8.23 1sfeA1 GLN 68 HA -0.43 -0.01 0.29 -0.75 4.36 3.46 1sfeA1 GLN 68 HB2 -0.07 0.07 0.03 -0.04 2.15 2.13 1sfeA1 GLN 68 HB3 -0.11 -0.04 0.02 -0.04 2.02 1.84 1sfeA1 GLN 68 HG2 0.03 0.16 0.05 -0.04 2.40 2.59 1sfeA1 GLN 68 HG3 -0.02 0.15 -0.04 -0.04 2.39 2.44 1sfeA1 GLN 68 HE21 0.10 -0.12 -0.16 -0.04 6.97 6.74 1sfeA1 GLN 68 HE22 0.19 0.58 -0.09 -0.04 7.69 8.33 1sfeA1 GLN 69 H -0.11 0.38 -0.34 -0.55 8.47 7.85 1sfeA1 GLN 69 HA -0.06 0.06 0.65 -0.75 4.36 4.26 1sfeA1 GLN 69 HB2 -0.08 0.13 0.17 -0.04 2.15 2.32 1sfeA1 GLN 69 HB3 0.02 -0.02 -0.03 -0.04 2.02 1.94 1sfeA1 GLN 69 HG2 -0.04 0.07 0.05 -0.04 2.40 2.43 1sfeA1 GLN 69 HG3 -0.03 -0.03 0.01 -0.04 2.39 2.30 1sfeA1 GLN 69 HE21 -0.02 -0.00 -0.00 -0.04 6.97 6.91 1sfeA1 GLN 69 HE22 -0.02 -0.00 -0.01 -0.04 7.69 7.62 1sfeA1 HIS 70 H -0.06 0.46 -0.02 -0.55 8.41 8.23 1sfeA1 HIS 70 HA -0.05 -0.01 0.40 -0.75 4.63 4.21 1sfeA1 HIS 70 HB2 -0.04 0.17 0.20 -0.04 3.26 3.55 1sfeA1 HIS 70 HB3 -0.01 -0.04 -0.00 -0.04 3.20 3.11 1sfeA1 HIS 70 HD2 -0.01 -0.07 0.01 -0.04 6.97 6.85 1sfeA1 HIS 70 HE1 0.03 0.02 -0.06 -0.04 7.75 7.70 1sfeA1 VAL 71 H -0.28 0.57 -0.21 -0.55 8.24 7.77 1sfeA1 VAL 71 HA -0.13 -0.00 0.41 -0.75 4.13 3.65 1sfeA1 VAL 71 HB -0.38 0.14 0.05 -0.04 2.12 1.88 1sfeA1 VAL 71 HG13 -0.15 -0.01 -0.19 -0.04 0.97 0.57 1sfeA1 VAL 71 HG23 -0.76 0.01 -0.09 -0.04 0.95 0.07 1sfeA1 ARG 72 H -0.10 0.41 -0.31 -0.55 8.46 7.90 1sfeA1 ARG 72 HA -0.06 0.01 0.48 -0.75 4.34 4.02 1sfeA1 ARG 72 HB2 -0.05 0.17 0.24 -0.04 1.90 2.22 1sfeA1 ARG 72 HB3 -0.04 -0.05 0.02 -0.04 1.80 1.68 1sfeA1 ARG 72 HG2 -0.05 -0.05 0.05 -0.04 1.67 1.58 1sfeA1 ARG 72 HG3 -0.08 0.11 0.09 -0.04 1.67 1.75 1sfeA1 ARG 72 HD2 -0.04 -0.02 0.03 -0.04 3.22 3.14 1sfeA1 ARG 72 HD3 -0.04 -0.04 0.02 -0.04 3.22 3.11 1sfeA1 GLU 73 H -0.03 0.49 -0.11 -0.55 8.60 8.41 1sfeA1 GLU 73 HA -0.02 0.02 0.51 -0.75 4.29 4.05 1sfeA1 GLU 73 HB2 -0.01 0.14 0.25 -0.04 2.09 2.44 1sfeA1 GLU 73 HB3 -0.03 -0.06 0.06 -0.04 1.99 1.91 1sfeA1 GLU 73 HG2 -0.01 -0.01 0.02 -0.04 2.34 2.30 1sfeA1 GLU 73 HG3 0.02 0.02 -0.06 -0.04 2.34 2.27 1sfeA1 VAL 74 H -0.04 0.73 0.04 -0.55 8.24 8.42 1sfeA1 VAL 74 HA -0.04 -0.01 0.32 -0.75 4.13 3.64 1sfeA1 VAL 74 HB -0.05 0.07 0.17 -0.04 2.12 2.27 1sfeA1 VAL 74 HG13 -0.05 -0.01 -0.09 -0.04 0.97 0.79 1sfeA1 VAL 74 HG23 -0.03 0.04 0.02 -0.04 0.95 0.95 1sfeA1 ILE 75 H -0.05 0.68 -0.15 -0.55 8.25 8.17 1sfeA1 ILE 75 HA -0.05 -0.04 0.25 -0.75 4.18 3.58 1sfeA1 ILE 75 HB -0.05 0.07 0.12 -0.04 1.89 1.99 1sfeA1 ILE 75 HG12 -0.06 0.10 0.03 -0.04 1.49 1.52 1sfeA1 ILE 75 HG13 -0.05 -0.06 -0.03 -0.04 1.21 1.02 1sfeA1 ILE 75 HG23 -0.04 -0.02 -0.12 -0.04 0.93 0.71 1sfeA1 ILE 75 HD13 -0.05 0.02 -0.11 -0.04 0.88 0.70 1sfeA1 ALA 76 H -0.04 0.51 -0.18 -0.55 8.40 8.15 1sfeA1 ALA 76 HA -0.03 -0.06 0.50 -0.75 4.34 3.99 1sfeA1 ALA 76 HB3 -0.03 0.04 0.13 -0.04 1.41 1.51 1sfeA1 SER 77 H -0.03 0.42 -0.11 -0.55 8.46 8.19 1sfeA1 SER 77 HA -0.02 0.02 0.39 -0.75 4.49 4.12 1sfeA1 SER 77 HB2 -0.04 0.13 0.19 -0.04 3.95 4.20 1sfeA1 SER 77 HB3 -0.03 -0.02 -0.07 -0.04 3.93 3.77 1sfeA1 LEU 78 H -0.05 0.44 -0.07 -0.55 8.37 8.14 1sfeA1 LEU 78 HA -0.06 0.00 0.28 -0.75 4.35 3.81 1sfeA1 LEU 78 HB2 -0.06 0.14 0.16 -0.04 1.64 1.84 1sfeA1 LEU 78 HB3 -0.07 -0.15 -0.12 -0.04 1.64 1.26 1sfeA1 LEU 78 HG -0.12 -0.08 -0.09 -0.04 1.64 1.32 1sfeA1 LEU 78 HD13 -0.08 0.04 -0.04 -0.04 0.93 0.80 1sfeA1 LEU 78 HD23 -0.09 -0.03 -0.18 -0.04 0.89 0.55 1sfeA1 ASN 79 H -0.04 0.49 -0.14 -0.55 8.53 8.29 1sfeA1 ASN 79 HA -0.04 0.00 0.75 -0.75 4.76 4.71 1sfeA1 ASN 79 HB2 -0.03 0.08 0.10 -0.04 2.88 2.99 1sfeA1 ASN 79 HB3 -0.03 -0.07 0.15 -0.04 2.79 2.80 1sfeA1 ASN 79 HD21 -0.03 -0.01 0.01 -0.04 7.03 6.95 1sfeA1 ASN 79 HD22 -0.03 0.04 -0.02 -0.04 7.74 7.68 1sfeA1 GLN 80 H -0.03 0.52 -0.14 -0.55 8.47 8.28 1sfeA1 GLN 80 HA -0.02 0.05 0.75 -0.75 4.36 4.39 1sfeA1 GLN 80 HB2 -0.02 0.15 0.16 -0.04 2.15 2.41 1sfeA1 GLN 80 HB3 -0.01 -0.18 0.04 -0.04 2.02 1.82 1sfeA1 GLN 80 HG2 -0.01 -0.05 -0.00 -0.04 2.40 2.29 1sfeA1 GLN 80 HG3 -0.02 0.03 -0.06 -0.04 2.39 2.30 1sfeA1 GLN 80 HE21 -0.01 -0.03 -0.02 -0.04 6.97 6.87 1sfeA1 GLN 80 HE22 -0.01 -0.02 -0.01 -0.04 7.69 7.61 1sfeA1 ARG 81 H -0.01 0.07 0.16 -0.55 8.46 8.12 1sfeA1 ARG 81 HA -0.01 0.11 0.32 -0.75 4.34 4.01 1sfeA1 ARG 81 HB2 -0.01 0.01 0.13 -0.04 1.90 1.99 1sfeA1 ARG 81 HB3 -0.00 -0.11 0.12 -0.04 1.80 1.76 1sfeA1 ARG 81 HG2 0.01 -0.02 -0.26 -0.04 1.67 1.36 1sfeA1 ARG 81 HG3 0.00 0.04 -0.07 -0.04 1.67 1.60 1sfeA1 ARG 81 HD2 -0.00 0.09 0.08 -0.04 3.22 3.34 1sfeA1 ARG 81 HD3 -0.00 -0.11 0.01 -0.04 3.22 3.08 1sfeA1 ASP 82 H -0.00 -0.02 -0.16 -0.55 8.40 7.67 1sfeA1 ASP 82 HA 0.01 0.24 0.62 -0.75 4.63 4.75 1sfeA1 ASP 82 HB2 0.01 0.03 -0.29 -0.04 2.71 2.41 1sfeA1 ASP 82 HB3 0.00 -0.06 0.06 -0.04 2.70 2.67 1sfeA1 THR 83 H -0.01 0.29 -0.16 -0.55 8.28 7.85 1sfeA1 THR 83 HA -0.01 0.14 0.77 -0.75 4.39 4.54 1sfeA1 THR 83 HB -0.01 0.04 0.13 -0.04 4.32 4.44 1sfeA1 THR 83 HG23 -0.01 0.04 -0.09 -0.04 1.22 1.12 1sfeA1 PRO 84 HA -0.00 0.09 0.31 -0.51 4.44 4.34 1sfeA1 PRO 84 HB2 -0.00 0.00 -0.16 -0.04 2.28 2.08 1sfeA1 PRO 84 HB3 0.00 0.08 0.05 -0.04 2.02 2.11 1sfeA1 PRO 84 HG2 -0.01 -0.05 0.04 -0.04 2.03 1.97 1sfeA1 PRO 84 HG3 -0.00 0.05 0.07 -0.04 2.03 2.11 1sfeA1 PRO 84 HD2 -0.01 -0.01 0.28 -0.04 3.68 3.91 1sfeA1 PRO 84 HD3 -0.00 0.43 0.26 -0.04 3.65 4.30 1sfeA1 LEU 85 H -0.01 0.21 0.13 -0.55 8.37 8.15 1sfeA1 LEU 85 HA -0.03 0.10 0.77 -0.75 4.35 4.43 1sfeA1 LEU 85 HB2 -0.02 0.04 0.11 -0.04 1.64 1.72 1sfeA1 LEU 85 HB3 -0.02 0.06 0.08 -0.04 1.64 1.71 1sfeA1 LEU 85 HG -0.04 0.04 0.01 -0.04 1.64 1.62 1sfeA1 LEU 85 HD13 -0.04 0.01 -0.08 -0.04 0.93 0.78 1sfeA1 LEU 85 HD23 -0.05 -0.06 -0.06 -0.04 0.89 0.68 1sfeA1 THR 86 H -0.03 0.13 0.07 -0.55 8.28 7.91 1sfeA1 THR 86 HA -0.02 0.14 0.49 -0.75 4.39 4.25 1sfeA1 THR 86 HB -0.03 -0.04 0.08 -0.04 4.32 4.30 1sfeA1 THR 86 HG23 -0.03 -0.02 -0.22 -0.04 1.22 0.92 1sfeA1 LEU 87 H -0.06 -0.05 -0.07 -0.55 8.37 7.64 1sfeA1 LEU 87 HA -0.11 0.03 0.36 -0.75 4.35 3.88 1sfeA1 LEU 87 HB2 -0.11 -0.03 -0.04 -0.04 1.64 1.43 1sfeA1 LEU 87 HB3 -0.20 0.07 0.02 -0.04 1.64 1.48 1sfeA1 LEU 87 HG -0.12 -0.06 0.06 -0.04 1.64 1.47 1sfeA1 LEU 87 HD13 -0.14 -0.02 0.05 -0.04 0.93 0.78 1sfeA1 LEU 87 HD23 -0.47 0.00 0.03 -0.04 0.89 0.41 1sfeA1 PRO 88 HA -0.02 0.10 0.42 -0.51 4.44 4.43 1sfeA1 PRO 88 HB2 -0.02 0.19 0.07 -0.04 2.28 2.49 1sfeA1 PRO 88 HB3 -0.01 0.03 0.14 -0.04 2.02 2.13 1sfeA1 PRO 88 HG2 -0.04 0.01 0.07 -0.04 2.03 2.03 1sfeA1 PRO 88 HG3 -0.03 0.03 0.11 -0.04 2.03 2.10 1sfeA1 PRO 88 HD2 -0.17 0.00 0.20 -0.04 3.68 3.67 1sfeA1 PRO 88 HD3 -0.08 0.13 0.22 -0.04 3.65 3.88 1sfeA1 LEU 89 H -0.00 0.15 0.19 -0.55 8.37 8.16 1sfeA1 LEU 89 HA -0.01 0.14 0.79 -0.75 4.35 4.51 1sfeA1 LEU 89 HB2 0.01 -0.04 0.07 -0.04 1.64 1.64 1sfeA1 LEU 89 HB3 -0.00 0.00 -0.06 -0.04 1.64 1.54 1sfeA1 LEU 89 HG -0.01 0.09 -0.02 -0.04 1.64 1.66 1sfeA1 LEU 89 HD13 -0.00 -0.00 -0.09 -0.04 0.93 0.79 1sfeA1 LEU 89 HD23 -0.02 0.00 -0.19 -0.04 0.89 0.63 1sfeA1 ASP 90 H -0.00 0.90 -0.10 -0.55 8.40 8.65 1sfeA1 ASP 90 HA 0.03 0.13 0.67 -0.75 4.63 4.70 1sfeA1 ASP 90 HB2 -0.00 -0.12 -0.36 -0.04 2.71 2.19 1sfeA1 ASP 90 HB3 -0.02 0.06 -0.26 -0.04 2.70 2.44 1sfeA1 ILE 91 H 0.06 0.22 -0.22 -0.55 8.25 7.76 1sfeA1 ILE 91 HA 0.04 0.10 0.63 -0.75 4.18 4.19 1sfeA1 ILE 91 HB 0.12 -0.00 0.05 -0.04 1.89 2.02 1sfeA1 ILE 91 HG12 0.00 0.03 -0.17 -0.04 1.49 1.31 1sfeA1 ILE 91 HG13 0.04 -0.03 -0.21 -0.04 1.21 0.97 1sfeA1 ILE 91 HG23 0.25 -0.01 -0.18 -0.04 0.93 0.95 1sfeA1 ILE 91 HD13 0.07 0.01 -0.08 -0.04 0.88 0.84 1sfeA1 ARG 92 H 0.12 0.24 0.16 -0.55 8.46 8.44 1sfeA1 ARG 92 HA 0.17 0.18 1.00 -0.75 4.34 4.93 1sfeA1 ARG 92 HB2 0.17 0.03 0.12 -0.04 1.90 2.19 1sfeA1 ARG 92 HB3 0.15 -0.02 -0.03 -0.04 1.80 1.85 1sfeA1 ARG 92 HG2 0.13 -0.00 -0.44 -0.04 1.67 1.32 1sfeA1 ARG 92 HG3 0.21 0.11 -0.07 -0.04 1.67 1.88 1sfeA1 ARG 92 HD2 0.19 0.02 -0.03 -0.04 3.22 3.37 1sfeA1 ARG 92 HD3 0.13 -0.03 -0.04 -0.04 3.22 3.23 1sfeA1 GLY 93 H 0.17 0.31 0.17 -0.55 8.43 8.53 1sfeA1 GLY 93 HA2 0.18 0.06 0.40 -0.51 4.01 4.14 1sfeA1 GLY 93 HA3 0.29 0.08 0.36 -0.51 4.01 4.24 1sfeA1 THR 94 H -0.04 0.12 0.15 -0.55 8.28 7.97 1sfeA1 THR 94 HA 0.01 0.20 0.55 -0.75 4.39 4.39 1sfeA1 THR 94 HB 0.01 -0.02 0.19 -0.04 4.32 4.45 1sfeA1 THR 94 HG23 0.01 0.05 0.07 -0.04 1.22 1.31 1sfeA1 ALA 95 H 0.00 0.19 0.17 -0.55 8.40 8.22 1sfeA1 ALA 95 HA -0.02 0.15 0.40 -0.75 4.34 4.12 1sfeA1 ALA 95 HB3 0.02 0.03 0.11 -0.04 1.41 1.52 1sfeA1 PHE 96 H 0.10 0.07 -0.12 -0.55 8.34 7.83 1sfeA1 PHE 96 HA -0.12 0.13 0.40 -0.75 4.62 4.28 1sfeA1 PHE 96 HB2 -0.09 0.02 0.07 -0.04 3.15 3.12 1sfeA1 PHE 96 HB3 -0.13 -0.05 0.04 -0.04 3.06 2.87 1sfeA1 PHE 96 HD2 -0.11 0.01 -0.09 -0.04 7.28 7.05 1sfeA1 PHE 96 HE2 -0.07 0.09 -0.28 -0.04 7.38 7.08 1sfeA1 PHE 96 HZ -0.05 0.01 -0.15 -0.04 7.32 7.09 1sfeA1 GLN 97 H -0.21 -0.00 -0.24 -0.55 8.47 7.47 1sfeA1 GLN 97 HA -0.91 0.06 0.35 -0.75 4.36 3.10 1sfeA1 GLN 97 HB2 -0.56 -0.13 0.12 -0.04 2.15 1.54 1sfeA1 GLN 97 HB3 -2.40 0.11 -0.09 -0.04 2.02 -0.40 1sfeA1 GLN 97 HG2 -0.58 0.13 0.05 -0.04 2.40 1.97 1sfeA1 GLN 97 HG3 -0.28 -0.07 0.04 -0.04 2.39 2.03 1sfeA1 GLN 97 HE21 0.08 0.03 0.04 -0.04 6.97 7.09 1sfeA1 GLN 97 HE22 0.05 0.04 0.02 -0.04 7.69 7.76 1sfeA1 GLN 98 H -0.34 0.67 -0.27 -0.55 8.47 7.98 1sfeA1 GLN 98 HA 0.03 -0.00 0.26 -0.75 4.36 3.88 1sfeA1 GLN 98 HB2 -0.06 0.08 0.12 -0.04 2.15 2.25 1sfeA1 GLN 98 HB3 0.03 -0.02 -0.02 -0.04 2.02 1.97 1sfeA1 GLN 98 HG2 0.10 -0.13 -0.23 -0.04 2.40 2.10 1sfeA1 GLN 98 HG3 0.01 0.08 -0.35 -0.04 2.39 2.10 1sfeA1 GLN 98 HE21 0.10 0.06 -0.01 -0.04 6.97 7.08 1sfeA1 GLN 98 HE22 0.11 0.05 -0.04 -0.04 7.69 7.78 1sfeA1 GLN 99 H -0.23 0.72 -0.06 -0.55 8.47 8.36 1sfeA1 GLN 99 HA -0.08 0.02 0.39 -0.75 4.36 3.93 1sfeA1 GLN 99 HB2 -0.28 0.04 0.11 -0.04 2.15 1.98 1sfeA1 GLN 99 HB3 -0.12 -0.01 -0.00 -0.04 2.02 1.85 1sfeA1 GLN 99 HG2 -0.04 -0.03 0.01 -0.04 2.40 2.30 1sfeA1 GLN 99 HG3 -0.07 0.33 0.03 -0.04 2.39 2.64 1sfeA1 GLN 99 HE21 0.03 -0.02 -0.05 -0.04 6.97 6.89 1sfeA1 GLN 99 HE22 0.00 -0.01 -0.06 -0.04 7.69 7.58 1sfeA1 VAL 100 H -0.58 0.64 -0.12 -0.55 8.24 7.63 1sfeA1 VAL 100 HA -0.23 0.02 0.42 -0.75 4.13 3.59 1sfeA1 VAL 100 HB -0.63 0.07 0.04 -0.04 2.12 1.57 1sfeA1 VAL 100 HG13 -0.05 -0.01 -0.23 -0.04 0.97 0.64 1sfeA1 VAL 100 HG23 -0.75 0.04 -0.02 -0.04 0.95 0.18 1sfeA1 TRP 101 H -0.40 0.79 -0.04 -0.55 7.97 7.77 1sfeA1 TRP 101 HA -0.00 -0.02 0.50 -0.75 4.62 4.34 1sfeA1 TRP 101 HB2 -0.00 0.04 0.06 -0.04 3.23 3.29 1sfeA1 TRP 101 HB3 0.02 -0.03 -0.00 -0.04 3.23 3.17 1sfeA1 TRP 101 HD1 0.02 -0.05 -0.16 -0.04 7.22 6.99 1sfeA1 TRP 101 HE1 0.02 0.28 -0.09 -0.04 10.20 10.38 1sfeA1 TRP 101 HE3 0.02 0.00 -0.24 -0.04 7.59 7.34 1sfeA1 TRP 101 HZ2 0.02 0.13 -0.22 -0.04 7.44 7.32 1sfeA1 TRP 101 HZ3 0.03 0.01 -0.44 -0.04 7.13 6.70 1sfeA1 TRP 101 HH2 0.03 0.08 0.07 -0.04 7.19 7.33 1sfeA1 GLN 102 H 0.10 0.76 -0.10 -0.55 8.47 8.68 1sfeA1 GLN 102 HA 0.09 0.02 0.35 -0.75 4.36 4.07 1sfeA1 GLN 102 HB2 0.06 -0.01 0.10 -0.04 2.15 2.26 1sfeA1 GLN 102 HB3 0.02 0.06 0.12 -0.04 2.02 2.18 1sfeA1 GLN 102 HG2 0.03 -0.05 -0.02 -0.04 2.40 2.32 1sfeA1 GLN 102 HG3 0.02 0.00 -0.13 -0.04 2.39 2.25 1sfeA1 GLN 102 HE21 0.03 0.03 -0.03 -0.04 6.97 6.96 1sfeA1 GLN 102 HE22 0.03 -0.01 -0.08 -0.04 7.69 7.59 1sfeA1 ALA 103 H 0.00 0.50 -0.22 -0.55 8.40 8.14 1sfeA1 ALA 103 HA 0.02 0.03 0.34 -0.75 4.34 3.97 1sfeA1 ALA 103 HB3 -0.01 0.00 0.05 -0.04 1.41 1.41 1sfeA1 LEU 104 H 0.08 0.48 -0.13 -0.55 8.37 8.26 1sfeA1 LEU 104 HA 0.03 -0.03 0.47 -0.75 4.35 4.07 1sfeA1 LEU 104 HB2 0.14 0.13 -0.00 -0.04 1.64 1.86 1sfeA1 LEU 104 HB3 0.07 -0.08 -0.26 -0.04 1.64 1.33 1sfeA1 LEU 104 HG 0.15 0.28 0.00 -0.04 1.64 2.03 1sfeA1 LEU 104 HD13 0.31 -0.06 -0.17 -0.04 0.93 0.98 1sfeA1 LEU 104 HD23 0.07 -0.02 -0.13 -0.04 0.89 0.77 1sfeA1 ARG 105 H 0.07 0.52 -0.25 -0.55 8.46 8.26 1sfeA1 ARG 105 HA 0.03 0.08 0.59 -0.75 4.34 4.29 1sfeA1 ARG 105 HB2 0.05 0.12 0.10 -0.04 1.90 2.12 1sfeA1 ARG 105 HB3 0.03 -0.06 0.14 -0.04 1.80 1.87 1sfeA1 ARG 105 HG2 0.05 0.07 0.15 -0.04 1.67 1.90 1sfeA1 ARG 105 HG3 0.09 0.24 0.11 -0.04 1.67 2.06 1sfeA1 ARG 105 HD2 0.07 -0.12 -0.07 -0.04 3.22 3.07 1sfeA1 ARG 105 HD3 0.06 -0.04 -0.01 -0.04 3.22 3.20 1sfeA1 THR 106 H 0.02 0.33 -0.47 -0.55 8.28 7.61 1sfeA1 THR 106 HA 0.01 0.12 0.66 -0.75 4.39 4.43 1sfeA1 THR 106 HB 0.01 -0.08 0.10 -0.04 4.32 4.31 1sfeA1 THR 106 HG23 0.01 0.02 -0.07 -0.04 1.22 1.14 1sfeA1 ILE 107 H 0.00 0.35 -0.26 -0.55 8.25 7.79 1sfeA1 ILE 107 HA -0.01 -0.02 0.38 -0.75 4.18 3.77 1sfeA1 ILE 107 HB -0.04 0.13 0.14 -0.04 1.89 2.08 1sfeA1 ILE 107 HG12 -0.02 -0.10 -0.07 -0.04 1.49 1.26 1sfeA1 ILE 107 HG13 -0.01 0.07 0.05 -0.04 1.21 1.28 1sfeA1 ILE 107 HG23 -0.04 0.00 -0.13 -0.04 0.93 0.71 1sfeA1 ILE 107 HD13 -0.03 -0.03 -0.06 -0.04 0.88 0.72 1sfeA1 PRO 108 HA -0.00 0.05 0.42 -0.51 4.44 4.40 1sfeA1 PRO 108 HB2 -0.01 0.15 -0.17 -0.04 2.28 2.21 1sfeA1 PRO 108 HB3 -0.00 -0.03 0.07 -0.04 2.02 2.02 1sfeA1 PRO 108 HG2 -0.01 -0.03 -0.01 -0.04 2.03 1.94 1sfeA1 PRO 108 HG3 -0.01 -0.02 0.05 -0.04 2.03 2.02 1sfeA1 PRO 108 HD2 -0.01 -0.01 0.15 -0.04 3.68 3.76 1sfeA1 PRO 108 HD3 -0.01 0.25 0.25 -0.04 3.65 4.11 1sfeA1 CYS 109 H 0.00 0.06 0.15 -0.55 8.50 8.17 1sfeA1 CYS 109 HA 0.01 0.05 0.40 -0.75 4.58 4.29 1sfeA1 CYS 109 HB2 0.02 0.04 0.17 -0.04 2.97 3.16 1sfeA1 CYS 109 HB3 0.01 -0.07 0.20 -0.04 2.97 3.06 1sfeA1 GLY 110 H 0.00 0.12 0.19 -0.55 8.43 8.20 1sfeA1 GLY 110 HA2 0.00 0.03 0.05 -0.51 4.01 3.58 1sfeA1 GLY 110 HA3 -0.00 0.12 0.37 -0.51 4.01 4.00 1sfeA1 GLU 111 H -0.02 0.53 -0.01 -0.55 8.60 8.56 1sfeA1 GLU 111 HA -0.02 0.17 1.07 -0.75 4.29 4.75 1sfeA1 GLU 111 HB2 -0.02 0.11 -0.05 -0.04 2.09 2.09 1sfeA1 GLU 111 HB3 -0.02 -0.03 -0.08 -0.04 1.99 1.82 1sfeA1 GLU 111 HG2 -0.01 0.05 -0.02 -0.04 2.34 2.32 1sfeA1 GLU 111 HG3 -0.01 0.04 -0.28 -0.04 2.34 2.05 1sfeA1 THR 112 H -0.03 0.14 0.18 -0.55 8.28 8.03 1sfeA1 THR 112 HA -0.06 0.39 1.06 -0.75 4.39 5.03 1sfeA1 THR 112 HB -0.07 -0.02 -0.02 -0.04 4.32 4.17 1sfeA1 THR 112 HG23 -0.05 0.01 -0.12 -0.04 1.22 1.02 1sfeA1 VAL 113 H -0.07 0.52 0.29 -0.55 8.24 8.43 1sfeA1 VAL 113 HA -0.04 0.16 0.93 -0.75 4.13 4.43 1sfeA1 VAL 113 HB -0.02 -0.15 0.06 -0.04 2.12 1.96 1sfeA1 VAL 113 HG13 -0.02 0.04 -0.16 -0.04 0.97 0.79 1sfeA1 VAL 113 HG23 -0.03 0.02 -0.17 -0.04 0.95 0.73 1sfeA1 SER 114 H -0.04 0.05 0.17 -0.55 8.46 8.09 1sfeA1 SER 114 HA -0.16 0.47 0.61 -0.75 4.49 4.65 1sfeA1 SER 114 HB2 -0.02 -0.05 0.11 -0.04 3.95 3.94 1sfeA1 SER 114 HB3 -0.03 0.14 0.08 -0.04 3.93 4.08 1sfeA1 TYR 115 H -0.18 0.34 0.24 -0.55 8.29 8.13 1sfeA1 TYR 115 HA 0.02 0.16 0.40 -0.75 4.56 4.39 1sfeA1 TYR 115 HB2 0.02 -0.12 0.06 -0.04 3.06 2.98 1sfeA1 TYR 115 HB3 0.03 0.04 -0.06 -0.04 2.98 2.94 1sfeA1 TYR 115 HD2 0.03 -0.08 -0.04 -0.04 7.15 7.02 1sfeA1 TYR 115 HE2 0.04 0.02 -0.08 -0.04 6.85 6.79 1sfeA1 GLN 116 H 0.12 0.07 -0.09 -0.55 8.47 8.02 1sfeA1 GLN 116 HA 0.08 0.11 0.68 -0.75 4.36 4.47 1sfeA1 GLN 116 HB2 0.06 -0.01 0.13 -0.04 2.15 2.30 1sfeA1 GLN 116 HB3 0.04 -0.03 0.09 -0.04 2.02 2.09 1sfeA1 GLN 116 HG2 0.03 0.03 -0.01 -0.04 2.40 2.41 1sfeA1 GLN 116 HG3 0.03 0.00 -0.18 -0.04 2.39 2.20 1sfeA1 GLN 116 HE21 0.03 0.74 0.25 -0.04 6.97 7.95 1sfeA1 GLN 116 HE22 0.03 -0.16 0.12 -0.04 7.69 7.64 1sfeA1 GLN 117 H 0.03 0.06 -0.18 -0.55 8.47 7.83 1sfeA1 GLN 117 HA 0.02 0.07 0.44 -0.75 4.36 4.14 1sfeA1 GLN 117 HB2 -0.00 0.02 0.14 -0.04 2.15 2.26 1sfeA1 GLN 117 HB3 0.00 0.11 -0.03 -0.04 2.02 2.06 1sfeA1 GLN 117 HG2 0.01 0.07 0.05 -0.04 2.40 2.48 1sfeA1 GLN 117 HG3 0.01 -0.11 0.07 -0.04 2.39 2.31 1sfeA1 GLN 117 HE21 -0.01 0.09 0.05 -0.04 6.97 7.06 1sfeA1 GLN 117 HE22 -0.00 -0.00 0.03 -0.04 7.69 7.68 1sfeA1 LEU 118 H 0.03 0.45 -0.23 -0.55 8.37 8.07 1sfeA1 LEU 118 HA 0.02 0.09 0.43 -0.75 4.35 4.13 1sfeA1 LEU 118 HB2 0.04 0.10 0.03 -0.04 1.64 1.76 1sfeA1 LEU 118 HB3 0.07 0.04 -0.12 -0.04 1.64 1.59 1sfeA1 LEU 118 HG 0.02 0.04 -0.11 -0.04 1.64 1.55 1sfeA1 LEU 118 HD13 0.07 -0.01 -0.13 -0.04 0.93 0.81 1sfeA1 LEU 118 HD23 0.00 0.01 -0.09 -0.04 0.89 0.77 1sfeA1 ALA 119 H 0.07 0.50 -0.24 -0.55 8.40 8.18 1sfeA1 ALA 119 HA 0.07 0.03 0.49 -0.75 4.34 4.17 1sfeA1 ALA 119 HB3 0.07 0.07 0.01 -0.04 1.41 1.52 1sfeA1 ASN 120 H 0.04 0.67 -0.17 -0.55 8.53 8.52 1sfeA1 ASN 120 HA 0.02 -0.07 0.30 -0.75 4.76 4.26 1sfeA1 ASN 120 HB2 0.02 0.07 0.21 -0.04 2.88 3.14 1sfeA1 ASN 120 HB3 0.02 -0.00 0.00 -0.04 2.79 2.77 1sfeA1 ASN 120 HD21 0.02 -0.06 -0.05 -0.04 7.03 6.90 1sfeA1 ASN 120 HD22 0.02 -0.02 -0.07 -0.04 7.74 7.63 1sfeA1 ALA 121 H 0.02 0.76 -0.05 -0.55 8.40 8.59 1sfeA1 ALA 121 HA 0.01 0.01 0.29 -0.75 4.34 3.89 1sfeA1 ALA 121 HB3 0.01 0.00 0.06 -0.04 1.41 1.44 1sfeA1 ILE 122 H 0.02 0.33 -0.48 -0.55 8.25 7.57 1sfeA1 ILE 122 HA 0.00 0.21 0.77 -0.75 4.18 4.41 1sfeA1 ILE 122 HB -0.01 -0.07 0.10 -0.04 1.89 1.87 1sfeA1 ILE 122 HG12 0.03 0.27 0.10 -0.04 1.49 1.84 1sfeA1 ILE 122 HG13 0.07 -0.11 -0.17 -0.04 1.21 0.95 1sfeA1 ILE 122 HG23 -0.04 0.01 -0.09 -0.04 0.93 0.78 1sfeA1 ILE 122 HD13 -0.04 -0.04 -0.08 -0.04 0.88 0.68 1sfeA1 GLY 123 H 0.02 0.43 -0.35 -0.55 8.43 7.98 1sfeA1 GLY 123 HA2 0.02 0.03 0.27 -0.51 4.01 3.82 1sfeA1 GLY 123 HA3 0.02 0.11 0.61 -0.51 4.01 4.24 1sfeA1 LYS 124 H 0.05 0.49 -0.13 -0.55 8.42 8.27 1sfeA1 LYS 124 HA 0.02 0.20 0.90 -0.75 4.32 4.68 1sfeA1 LYS 124 HB2 0.05 -0.25 0.14 -0.04 1.87 1.77 1sfeA1 LYS 124 HB3 0.02 0.04 0.04 -0.04 1.79 1.86 1sfeA1 LYS 124 HG2 0.12 0.08 -0.18 -0.04 1.46 1.45 1sfeA1 LYS 124 HG3 0.24 -0.08 -0.04 -0.04 1.46 1.54 1sfeA1 LYS 124 HD2 0.05 0.08 -0.26 -0.04 1.69 1.51 1sfeA1 LYS 124 HD3 0.09 0.22 -0.22 -0.04 1.68 1.73 1sfeA1 LYS 124 HE2 0.27 -0.02 -0.06 -0.04 2.99 3.14 1sfeA1 LYS 124 HE3 0.03 -0.09 -0.05 -0.04 2.99 2.85 1sfeA1 PRO 125 HA 0.03 0.06 0.12 -0.51 4.44 4.14 1sfeA1 PRO 125 HB2 0.01 0.00 -0.06 -0.04 2.28 2.20 1sfeA1 PRO 125 HB3 0.02 0.03 0.02 -0.04 2.02 2.05 1sfeA1 PRO 125 HG2 0.01 0.06 0.01 -0.04 2.03 2.07 1sfeA1 PRO 125 HG3 0.02 0.09 -0.00 -0.04 2.03 2.09 1sfeA1 PRO 125 HD2 0.01 0.11 0.07 -0.04 3.68 3.83 1sfeA1 PRO 125 HD3 0.02 0.21 -0.49 -0.04 3.65 3.35 1sfeA1 LYS 126 H 0.01 0.15 -0.28 -0.55 8.42 7.74 1sfeA1 LYS 126 HA -0.00 0.07 0.48 -0.75 4.32 4.12 1sfeA1 LYS 126 HB2 -0.02 0.01 -0.14 -0.04 1.87 1.67 1sfeA1 LYS 126 HB3 -0.01 0.04 0.05 -0.04 1.79 1.82 1sfeA1 LYS 126 HG2 -0.00 0.08 0.01 -0.04 1.46 1.50 1sfeA1 LYS 126 HG3 0.00 -0.21 -0.25 -0.04 1.46 0.96 1sfeA1 LYS 126 HD2 -0.03 -0.02 -0.09 -0.04 1.69 1.50 1sfeA1 LYS 126 HD3 -0.03 0.01 -0.06 -0.04 1.68 1.55 1sfeA1 LYS 126 HE2 -0.01 0.06 0.05 -0.04 2.99 3.05 1sfeA1 LYS 126 HE3 -0.01 0.04 0.03 -0.04 2.99 3.01 1sfeA1 ALA 127 H 0.02 0.49 -0.32 -0.55 8.40 8.04 1sfeA1 ALA 127 HA -0.04 0.10 0.65 -0.75 4.34 4.29 1sfeA1 ALA 127 HB3 -0.06 0.03 0.09 -0.04 1.41 1.44 1sfeA1 VAL 128 H 0.01 0.35 -0.44 -0.55 8.24 7.61 1sfeA1 VAL 128 HA 0.06 0.11 0.22 -0.75 4.13 3.76 1sfeA1 VAL 128 HB 0.00 0.01 0.07 -0.04 2.12 2.16 1sfeA1 VAL 128 HG13 0.04 -0.02 -0.17 -0.04 0.97 0.78 1sfeA1 VAL 128 HG23 0.04 0.05 0.04 -0.04 0.95 1.04 1sfeA1 ARG 129 H -0.03 0.17 -0.11 -0.55 8.46 7.94 1sfeA1 ARG 129 HA -0.10 0.07 0.43 -0.75 4.34 3.98 1sfeA1 ARG 129 HB2 -0.05 0.03 0.09 -0.04 1.90 1.93 1sfeA1 ARG 129 HB3 -0.05 -0.01 0.04 -0.04 1.80 1.74 1sfeA1 ARG 129 HG2 -0.05 0.04 -0.05 -0.04 1.67 1.57 1sfeA1 ARG 129 HG3 -0.06 0.00 -0.19 -0.04 1.67 1.38 1sfeA1 ARG 129 HD2 -0.06 -0.02 0.02 -0.04 3.22 3.12 1sfeA1 ARG 129 HD3 -0.05 0.04 -0.01 -0.04 3.22 3.16 1sfeA1 ALA 130 H -0.04 0.12 -0.18 -0.55 8.40 7.76 1sfeA1 ALA 130 HA -0.00 0.06 0.43 -0.75 4.34 4.08 1sfeA1 ALA 130 HB3 -0.17 0.03 0.04 -0.04 1.41 1.27 1sfeA1 VAL 131 H 0.12 0.48 -0.21 -0.55 8.24 8.08 1sfeA1 VAL 131 HA 0.14 0.06 0.38 -0.75 4.13 3.95 1sfeA1 VAL 131 HB 0.05 0.01 -0.01 -0.04 2.12 2.14 1sfeA1 VAL 131 HG13 0.21 0.08 -0.08 -0.04 0.97 1.14 1sfeA1 VAL 131 HG23 0.16 0.05 -0.10 -0.04 0.95 1.02 1sfeA1 ALA 132 H -0.11 0.54 -0.10 -0.55 8.40 8.18 1sfeA1 ALA 132 HA -0.41 0.02 0.37 -0.75 4.34 3.57 1sfeA1 ALA 132 HB3 -0.44 0.09 0.13 -0.04 1.41 1.15 1sfeA1 SER 133 H -0.05 0.45 -0.18 -0.55 8.46 8.13 1sfeA1 SER 133 HA -0.02 0.04 0.44 -0.75 4.49 4.19 1sfeA1 SER 133 HB2 0.03 0.12 -0.01 -0.04 3.95 4.05 1sfeA1 SER 133 HB3 0.01 -0.03 -0.05 -0.04 3.93 3.82 1sfeA1 ALA 134 H 0.05 0.41 -0.31 -0.55 8.40 8.01 1sfeA1 ALA 134 HA 0.03 0.00 0.53 -0.75 4.34 4.14 1sfeA1 ALA 134 HB3 -0.22 0.01 0.07 -0.04 1.41 1.23 1sfeA1 CYS 135 H 0.12 0.47 -0.15 -0.55 8.50 8.39 1sfeA1 CYS 135 HA 0.34 0.01 0.39 -0.75 4.58 4.57 1sfeA1 CYS 135 HB2 0.26 0.13 0.12 -0.04 2.97 3.44 1sfeA1 CYS 135 HB3 0.24 0.02 0.03 -0.04 2.97 3.22 1sfeA1 ALA 136 H 0.08 0.30 -0.21 -0.55 8.40 8.03 1sfeA1 ALA 136 HA -0.09 0.02 0.56 -0.75 4.34 4.08 1sfeA1 ALA 136 HB3 -0.04 0.01 0.11 -0.04 1.41 1.46 1sfeA1 ALA 137 H 0.14 0.29 -0.53 -0.55 8.40 7.76 1sfeA1 ALA 137 HA 0.01 0.10 0.72 -0.75 4.34 4.41 1sfeA1 ALA 137 HB3 0.22 -0.00 0.10 -0.04 1.41 1.69 1sfeA1 ASN 138 H 0.10 0.32 -0.30 -0.55 8.53 8.10 1sfeA1 ASN 138 HA -0.57 0.01 0.58 -0.75 4.76 4.02 1sfeA1 ASN 138 HB2 0.04 0.10 0.14 -0.04 2.88 3.12 1sfeA1 ASN 138 HB3 0.04 -0.01 0.07 -0.04 2.79 2.85 1sfeA1 ASN 138 HD21 0.07 0.37 -0.13 -0.04 7.03 7.30 1sfeA1 ASN 138 HD22 0.29 -0.08 -0.09 -0.04 7.74 7.82 1sfeA1 LYS 139 H -0.40 0.13 0.16 -0.55 8.42 7.75 1sfeA1 LYS 139 HA 0.16 0.23 0.80 -0.75 4.32 4.76 1sfeA1 LYS 139 HB2 -0.05 0.02 0.04 -0.04 1.87 1.84 1sfeA1 LYS 139 HB3 0.10 -0.02 0.23 -0.04 1.79 2.05 1sfeA1 LYS 139 HG2 0.02 -0.01 0.01 -0.04 1.46 1.44 1sfeA1 LYS 139 HG3 -0.06 0.09 0.02 -0.04 1.46 1.47 1sfeA1 LYS 139 HD2 0.02 -0.04 0.12 -0.04 1.69 1.76 1sfeA1 LYS 139 HD3 0.13 0.04 0.09 -0.04 1.68 1.90 1sfeA1 LYS 139 HE2 -0.05 -0.02 0.05 -0.04 2.99 2.92 1sfeA1 LYS 139 HE3 0.02 0.01 0.05 -0.04 2.99 3.03 1sfeA1 LEU 140 H -0.07 0.09 -0.19 -0.55 8.37 7.66 1sfeA1 LEU 140 HA -0.04 0.07 0.90 -0.75 4.35 4.53 1sfeA1 LEU 140 HB2 -0.16 -0.03 0.09 -0.04 1.64 1.50 1sfeA1 LEU 140 HB3 -0.07 0.03 -0.00 -0.04 1.64 1.56 1sfeA1 LEU 140 HG -0.11 -0.04 -0.36 -0.04 1.64 1.08 1sfeA1 LEU 140 HD13 -0.08 0.03 -0.18 -0.04 0.93 0.66 1sfeA1 LEU 140 HD23 -0.03 0.00 -0.37 -0.04 0.89 0.45 1sfeA1 ALA 141 H -0.23 0.59 0.06 -0.55 8.40 8.28 1sfeA1 ALA 141 HA -0.08 -0.01 0.28 -0.75 4.34 3.78 1sfeA1 ALA 141 HB3 -1.18 -0.00 -0.09 -0.04 1.41 0.10 1sfeA1 ILE 142 H 0.14 0.06 0.11 -0.55 8.25 8.01 1sfeA1 ILE 142 HA 0.11 -0.04 0.32 -0.75 4.18 3.81 1sfeA1 ILE 142 HB -0.09 0.18 0.10 -0.04 1.89 2.03 1sfeA1 ILE 142 HG12 -0.23 -0.03 -0.05 -0.04 1.49 1.13 1sfeA1 ILE 142 HG13 -0.19 -0.15 -0.38 -0.04 1.21 0.45 1sfeA1 ILE 142 HG23 -0.04 0.04 -0.19 -0.04 0.93 0.70 1sfeA1 ILE 142 HD13 -0.14 0.02 -0.07 -0.04 0.88 0.65 1sfeA1 VAL 143 H -0.02 0.50 -0.37 -0.55 8.24 7.80 1sfeA1 VAL 143 HA 0.01 0.04 0.24 -0.75 4.13 3.67 1sfeA1 VAL 143 HB -0.03 -0.03 -0.08 -0.04 2.12 1.94 1sfeA1 VAL 143 HG13 -0.01 -0.01 -0.12 -0.04 0.97 0.78 1sfeA1 VAL 143 HG23 -0.03 0.00 -0.01 -0.04 0.95 0.86 1sfeA1 ILE 144 H 0.03 0.40 -0.38 -0.55 8.25 7.74 1sfeA1 ILE 144 HA 0.04 0.22 0.70 -0.75 4.18 4.39 1sfeA1 ILE 144 HB -0.10 -0.04 0.13 -0.04 1.89 1.84 1sfeA1 ILE 144 HG12 0.02 0.15 -0.06 -0.04 1.49 1.56 1sfeA1 ILE 144 HG13 -0.05 -0.05 -0.23 -0.04 1.21 0.84 1sfeA1 ILE 144 HG23 -0.02 -0.01 -0.04 -0.04 0.93 0.81 1sfeA1 ILE 144 HD13 -0.16 -0.04 -0.06 -0.04 0.88 0.57 1sfeA1 PRO 145 HA 0.23 0.04 0.39 -0.51 4.44 4.59 1sfeA1 PRO 145 HB2 -0.26 -0.06 0.17 -0.04 2.28 2.10 1sfeA1 PRO 145 HB3 0.04 0.12 0.03 -0.04 2.02 2.17 1sfeA1 PRO 145 HG2 -0.01 0.33 0.02 -0.04 2.03 2.32 1sfeA1 PRO 145 HG3 0.02 0.11 -0.00 -0.04 2.03 2.12 1sfeA1 PRO 145 HD2 0.05 -0.00 -0.27 -0.04 3.68 3.41 1sfeA1 PRO 145 HD3 0.05 0.40 -0.02 -0.04 3.65 4.03 1sfeA1 CYS 146 H 0.25 0.54 -0.09 -0.55 8.50 8.65 1sfeA1 CYS 146 HA 0.13 0.06 0.06 -0.75 4.58 4.07 1sfeA1 CYS 146 HB2 0.25 0.01 0.13 -0.04 2.97 3.32 1sfeA1 CYS 146 HB3 0.22 0.02 0.04 -0.04 2.97 3.22 1sfeA1 HIS 147 H 0.29 0.11 -0.40 -0.55 8.41 7.87 1sfeA1 HIS 147 HA -0.14 0.03 0.47 -0.75 4.63 4.23 1sfeA1 HIS 147 HB2 -0.25 0.05 0.09 -0.04 3.26 3.11 1sfeA1 HIS 147 HB3 -0.35 -0.11 0.05 -0.04 3.20 2.74 1sfeA1 HIS 147 HD2 -0.05 -0.01 -0.23 -0.04 6.97 6.63 1sfeA1 HIS 147 HE1 0.03 0.24 0.02 -0.04 7.75 8.00 1sfeA1 ARG 148 H -0.32 0.53 -0.16 -0.55 8.46 7.96 1sfeA1 ARG 148 HA -0.14 0.09 0.44 -0.75 4.34 3.97 1sfeA1 ARG 148 HB2 -0.18 0.13 0.12 -0.04 1.90 1.93 1sfeA1 ARG 148 HB3 -0.12 0.02 0.17 -0.04 1.80 1.83 1sfeA1 ARG 148 HG2 -0.18 -0.03 -0.02 -0.04 1.67 1.41 1sfeA1 ARG 148 HG3 -0.72 -0.13 -0.02 -0.04 1.67 0.75 1sfeA1 ARG 148 HD2 -0.14 0.08 -0.03 -0.04 3.22 3.10 1sfeA1 ARG 148 HD3 -0.08 0.16 -0.09 -0.04 3.22 3.17 1sfeA1 VAL 149 H -0.05 0.21 -0.27 -0.55 8.24 7.58 1sfeA1 VAL 149 HA -0.13 0.31 0.94 -0.75 4.13 4.49 1sfeA1 VAL 149 HB -0.06 0.01 -0.03 -0.04 2.12 2.01 1sfeA1 VAL 149 HG13 -0.31 -0.02 -0.23 -0.04 0.97 0.37 1sfeA1 VAL 149 HG23 0.01 -0.00 -0.10 -0.04 0.95 0.82 1sfeA1 VAL 150 H -0.28 0.45 0.29 -0.55 8.24 8.15 1sfeA1 VAL 150 HA -0.21 0.27 0.96 -0.75 4.13 4.39 1sfeA1 VAL 150 HB -0.08 0.10 0.04 -0.04 2.12 2.13 1sfeA1 VAL 150 HG13 -0.07 0.03 -0.25 -0.04 0.97 0.64 1sfeA1 VAL 150 HG23 -0.10 -0.02 -0.28 -0.04 0.95 0.51 1sfeA1 ARG 151 H -0.05 0.24 0.16 -0.55 8.46 8.25 1sfeA1 ARG 151 HA 0.17 -0.00 0.59 -0.75 4.34 4.35 1sfeA1 ARG 151 HB2 0.16 -0.05 0.15 -0.04 1.90 2.11 1sfeA1 ARG 151 HB3 0.36 0.09 0.10 -0.04 1.80 2.30 1sfeA1 ARG 151 HG2 0.06 0.19 0.10 -0.04 1.67 1.99 1sfeA1 ARG 151 HG3 0.06 -0.22 -0.05 -0.04 1.67 1.42 1sfeA1 ARG 151 HD2 0.10 0.03 -0.06 -0.04 3.22 3.25 1sfeA1 ARG 151 HD3 0.06 -0.03 -0.02 -0.04 3.22 3.18 1sfeA1 GLY 152 H 0.07 0.09 0.18 -0.55 8.43 8.21 1sfeA1 GLY 152 HA2 -0.01 0.18 0.42 -0.51 4.01 4.09 1sfeA1 GLY 152 HA3 0.02 0.00 0.37 -0.51 4.01 3.89 1sfeA1 ASP 153 H 0.03 -0.01 -0.39 -0.55 8.40 7.49 1sfeA1 ASP 153 HA 0.01 0.20 0.43 -0.75 4.63 4.52 1sfeA1 ASP 153 HB2 0.02 0.07 0.15 -0.04 2.71 2.91 1sfeA1 ASP 153 HB3 0.03 -0.04 0.06 -0.04 2.70 2.71 1sfeA1 GLY 154 H 0.00 0.25 -0.37 -0.55 8.43 7.77 1sfeA1 GLY 154 HA2 -0.00 0.07 0.25 -0.51 4.01 3.82 1sfeA1 GLY 154 HA3 0.01 0.16 0.60 -0.51 4.01 4.26 1sfeA1 SER 155 H 0.02 -0.05 -0.32 -0.55 8.46 7.56 1sfeA1 SER 155 HA 0.02 0.19 0.72 -0.75 4.49 4.67 1sfeA1 SER 155 HB2 0.03 0.02 0.09 -0.04 3.95 4.04 1sfeA1 SER 155 HB3 0.02 0.06 -0.02 -0.04 3.93 3.96 1sfeA1 LEU 156 H 0.02 0.14 0.12 -0.55 8.37 8.10 1sfeA1 LEU 156 HA 0.01 0.32 0.92 -0.75 4.35 4.84 1sfeA1 LEU 156 HB2 0.02 -0.08 0.15 -0.04 1.64 1.69 1sfeA1 LEU 156 HB3 0.00 0.01 0.19 -0.04 1.64 1.80 1sfeA1 LEU 156 HG 0.00 -0.01 -0.10 -0.04 1.64 1.49 1sfeA1 LEU 156 HD13 -0.01 -0.00 -0.00 -0.04 0.93 0.88 1sfeA1 LEU 156 HD23 -0.02 0.05 -0.08 -0.04 0.89 0.80 1sfeA1 SER 157 H 0.05 -0.00 -0.35 -0.55 8.46 7.62 1sfeA1 SER 157 HA 0.07 0.08 0.55 -0.75 4.49 4.44 1sfeA1 SER 157 HB2 0.06 -0.00 0.07 -0.04 3.95 4.03 1sfeA1 SER 157 HB3 0.05 0.00 0.05 -0.04 3.93 3.99 1sfeA1 GLY 158 H 0.08 0.12 0.09 -0.55 8.43 8.18 1sfeA1 GLY 158 HA2 0.09 0.01 0.32 -0.51 4.01 3.92 1sfeA1 GLY 158 HA3 0.19 0.19 0.71 -0.51 4.01 4.59 1sfeA1 TYR 159 H 0.22 0.10 -0.32 -0.55 8.29 7.73 1sfeA1 TYR 159 HA 0.04 0.18 0.43 -0.75 4.56 4.46 1sfeA1 TYR 159 HB2 0.09 0.15 -0.03 -0.04 3.06 3.23 1sfeA1 TYR 159 HB3 0.08 -0.18 -0.14 -0.04 2.98 2.70 1sfeA1 TYR 159 HD2 0.17 0.24 -0.14 -0.04 7.15 7.39 1sfeA1 TYR 159 HE2 0.33 0.00 -0.15 -0.04 6.85 6.99 1sfeA1 ARG 160 H -0.63 0.21 0.18 -0.55 8.46 7.66 1sfeA1 ARG 160 HA -0.46 0.10 0.30 -0.75 4.34 3.52 1sfeA1 ARG 160 HB2 -0.75 0.25 0.24 -0.04 1.90 1.59 1sfeA1 ARG 160 HB3 -1.94 -0.09 0.18 -0.04 1.80 -0.09 1sfeA1 ARG 160 HG2 -3.01 -0.10 -0.14 -0.04 1.67 -1.61 1sfeA1 ARG 160 HG3 -0.92 -0.07 0.10 -0.04 1.67 0.74 1sfeA1 ARG 160 HD2 -0.52 0.34 0.14 -0.04 3.22 3.14 1sfeA1 ARG 160 HD3 -0.91 0.22 0.05 -0.04 3.22 2.54 1sfeA1 TRP 161 H -0.84 0.03 -0.21 -0.55 7.97 6.40 1sfeA1 TRP 161 HA -0.11 0.25 0.87 -0.75 4.62 4.88 1sfeA1 TRP 161 HB2 -0.24 -0.02 0.06 -0.04 3.23 2.98 1sfeA1 TRP 161 HB3 -0.06 0.02 0.14 -0.04 3.23 3.29 1sfeA1 TRP 161 HD1 -0.08 0.23 0.12 -0.04 7.22 7.45 1sfeA1 TRP 161 HE1 -0.08 0.05 0.09 -0.04 10.20 10.21 1sfeA1 TRP 161 HE3 -1.18 -0.04 -0.01 -0.04 7.59 6.32 1sfeA1 TRP 161 HZ2 -0.09 0.09 0.04 -0.04 7.44 7.43 1sfeA1 TRP 161 HZ3 -0.09 -0.03 -0.01 -0.04 7.13 6.95 1sfeA1 TRP 161 HH2 -0.11 -0.03 -0.26 -0.04 7.19 6.75 1sfeA1 GLY 162 H 0.05 0.40 -0.40 -0.55 8.43 7.93 1sfeA1 GLY 162 HA2 0.11 0.06 0.35 -0.51 4.01 4.03 1sfeA1 GLY 162 HA3 0.15 0.13 0.45 -0.51 4.01 4.23 1sfeA1 VAL 163 H 0.10 0.17 0.18 -0.55 8.24 8.15 1sfeA1 VAL 163 HA 0.10 0.19 0.24 -0.75 4.13 3.91 1sfeA1 VAL 163 HB 0.07 -0.02 0.13 -0.04 2.12 2.26 1sfeA1 VAL 163 HG13 0.05 0.01 0.04 -0.04 0.97 1.03 1sfeA1 VAL 163 HG23 0.04 0.06 -0.02 -0.04 0.95 0.99 1sfeA1 SER 164 H 0.08 0.06 -0.01 -0.55 8.46 8.04 1sfeA1 SER 164 HA 0.04 0.10 0.39 -0.75 4.49 4.26 1sfeA1 SER 164 HB2 0.05 -0.02 0.11 -0.04 3.95 4.04 1sfeA1 SER 164 HB3 0.07 0.02 0.07 -0.04 3.93 4.05 1sfeA1 ARG 165 H 0.16 0.16 -0.29 -0.55 8.46 7.93 1sfeA1 ARG 165 HA 0.05 0.13 0.45 -0.75 4.34 4.22 1sfeA1 ARG 165 HB2 0.34 0.15 0.03 -0.04 1.90 2.38 1sfeA1 ARG 165 HB3 0.27 -0.02 -0.05 -0.04 1.80 1.96 1sfeA1 ARG 165 HG2 0.05 0.04 0.05 -0.04 1.67 1.77 1sfeA1 ARG 165 HG3 0.09 -0.09 -0.02 -0.04 1.67 1.61 1sfeA1 ARG 165 HD2 0.21 0.07 0.02 -0.04 3.22 3.47 1sfeA1 ARG 165 HD3 0.02 -0.04 -0.02 -0.04 3.22 3.14 1sfeA1 LYS 166 H 0.11 0.46 -0.04 -0.55 8.42 8.40 1sfeA1 LYS 166 HA -0.58 0.02 0.40 -0.75 4.32 3.41 1sfeA1 LYS 166 HB2 -0.62 -0.09 0.06 -0.04 1.87 1.17 1sfeA1 LYS 166 HB3 -0.06 0.01 0.13 -0.04 1.79 1.82 1sfeA1 LYS 166 HG2 -0.09 -0.02 -0.23 -0.04 1.46 1.09 1sfeA1 LYS 166 HG3 -0.22 0.07 0.05 -0.04 1.46 1.31 1sfeA1 LYS 166 HD2 -0.05 -0.12 -0.05 -0.04 1.69 1.43 1sfeA1 LYS 166 HD3 0.02 0.13 -0.05 -0.04 1.68 1.75 1sfeA1 LYS 166 HE2 -0.02 -0.14 -0.01 -0.04 2.99 2.78 1sfeA1 LYS 166 HE3 -0.06 0.29 0.01 -0.04 2.99 3.19 1sfeA1 ALA 167 H -0.02 0.62 -0.11 -0.55 8.40 8.35 1sfeA1 ALA 167 HA -0.02 0.04 0.51 -0.75 4.34 4.12 1sfeA1 ALA 167 HB3 0.00 -0.01 0.08 -0.04 1.41 1.44 1sfeA1 GLN 168 H -0.01 0.44 -0.19 -0.55 8.47 8.16 1sfeA1 GLN 168 HA -0.01 0.00 0.51 -0.75 4.36 4.10 1sfeA1 GLN 168 HB2 -0.00 0.19 0.22 -0.04 2.15 2.52 1sfeA1 GLN 168 HB3 -0.02 0.07 0.06 -0.04 2.02 2.08 1sfeA1 GLN 168 HG2 -0.02 0.00 -0.13 -0.04 2.40 2.20 1sfeA1 GLN 168 HG3 -0.01 -0.05 0.05 -0.04 2.39 2.33 1sfeA1 GLN 168 HE21 -0.01 0.28 -0.03 -0.04 6.97 7.16 1sfeA1 GLN 168 HE22 -0.02 -0.04 -0.08 -0.04 7.69 7.51 1sfeA1 LEU 169 H -0.08 0.63 -0.13 -0.55 8.37 8.24 1sfeA1 LEU 169 HA -0.08 0.07 0.58 -0.75 4.35 4.16 1sfeA1 LEU 169 HB2 -0.20 0.07 0.20 -0.04 1.64 1.67 1sfeA1 LEU 169 HB3 -0.32 -0.01 -0.01 -0.04 1.64 1.27 1sfeA1 LEU 169 HG -0.14 0.04 0.02 -0.04 1.64 1.52 1sfeA1 LEU 169 HD13 -0.43 -0.05 -0.08 -0.04 0.93 0.34 1sfeA1 LEU 169 HD23 -0.23 0.01 -0.02 -0.04 0.89 0.60 1sfeA1 LEU 170 H -0.02 0.60 -0.04 -0.55 8.37 8.36 1sfeA1 LEU 170 HA 0.05 0.02 0.23 -0.75 4.35 3.90 1sfeA1 LEU 170 HB2 -0.01 0.02 0.10 -0.04 1.64 1.71 1sfeA1 LEU 170 HB3 -0.00 -0.04 -0.04 -0.04 1.64 1.52 1sfeA1 LEU 170 HG 0.02 0.04 0.04 -0.04 1.64 1.70 1sfeA1 LEU 170 HD13 -0.04 0.03 -0.04 -0.04 0.93 0.84 1sfeA1 LEU 170 HD23 0.01 0.00 -0.15 -0.04 0.89 0.70 1sfeA1 ARG 171 H -0.01 0.35 -0.43 -0.55 8.46 7.82 1sfeA1 ARG 171 HA -0.00 0.07 0.49 -0.75 4.34 4.15 1sfeA1 ARG 171 HB2 -0.01 -0.04 0.10 -0.04 1.90 1.92 1sfeA1 ARG 171 HB3 -0.01 0.09 0.17 -0.04 1.80 2.01 1sfeA1 ARG 171 HG2 -0.01 0.02 -0.16 -0.04 1.67 1.48 1sfeA1 ARG 171 HG3 -0.00 -0.06 0.03 -0.04 1.67 1.59 1sfeA1 ARG 171 HD2 -0.01 0.04 -0.03 -0.04 3.22 3.18 1sfeA1 ARG 171 HD3 -0.00 -0.07 -0.02 -0.04 3.22 3.08 1sfeA1 ARG 172 H -0.01 0.44 -0.18 -0.55 8.46 8.15 1sfeA1 ARG 172 HA -0.01 0.02 0.44 -0.75 4.34 4.04 1sfeA1 ARG 172 HB2 -0.01 -0.10 0.09 -0.04 1.90 1.83 1sfeA1 ARG 172 HB3 -0.02 0.04 0.12 -0.04 1.80 1.90 1sfeA1 ARG 172 HG2 -0.03 0.16 0.15 -0.04 1.67 1.91 1sfeA1 ARG 172 HG3 -0.01 0.01 -0.32 -0.04 1.67 1.31 1sfeA1 ARG 172 HD2 -0.02 -0.10 -0.11 -0.04 3.22 2.94 1sfeA1 ARG 172 HD3 -0.03 -0.06 -0.05 -0.04 3.22 3.04 1sfeA1 GLU 173 H 0.01 0.34 -0.30 -0.55 8.60 8.11 1sfeA1 GLU 173 HA 0.01 0.08 0.63 -0.75 4.29 4.26 1sfeA1 GLU 173 HB2 0.03 0.05 -0.04 -0.04 2.09 2.09 1sfeA1 GLU 173 HB3 0.03 -0.15 0.07 -0.04 1.99 1.90 1sfeA1 GLU 173 HG2 0.04 0.10 0.01 -0.04 2.34 2.45 1sfeA1 GLU 173 HG3 0.04 0.27 0.02 -0.04 2.34 2.63 1sfeA1 ALA 174 H 0.00 0.38 -0.32 -0.55 8.40 7.91 1sfeA1 ALA 174 HA -0.00 0.12 0.81 -0.75 4.34 4.52 1sfeA1 ALA 174 HB3 -0.00 -0.01 0.16 -0.04 1.41 1.52 1sfeA1 GLU 175 H -0.00 0.26 -0.31 -0.55 8.60 8.00 1sfeA1 GLU 175 HA -0.00 0.18 0.94 -0.75 4.29 4.65 1sfeA1 GLU 175 HB2 -0.00 0.23 -0.12 -0.04 2.09 2.16 1sfeA1 GLU 175 HB3 -0.00 -0.09 -0.11 -0.04 1.99 1.75 1sfeA1 GLU 175 HG2 -0.00 -0.00 0.06 -0.04 2.34 2.35 1sfeA1 GLU 175 HG3 -0.00 0.09 0.03 -0.04 2.34 2.41 1sfeA1 ASN 176 H -0.00 0.15 0.06 -0.55 8.53 8.20 1sfeA1 ASN 176 HA -0.00 0.01 0.20 -0.75 4.76 4.21 1sfeA1 ASN 176 HB2 -0.00 0.31 0.12 -0.04 2.88 3.27 1sfeA1 ASN 176 HB3 -0.00 -0.04 0.10 -0.04 2.79 2.80 1sfeA1 ASN 176 HD21 -0.00 -0.01 -0.02 -0.04 7.03 6.96 1sfeA1 ASN 176 HD22 -0.00 -0.02 0.03 -0.04 7.74 7.71