============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. HIS 4 0.900 2.000 -16.523 -7.310 -99.200 -91.000 TYR 7 0.840 11.175 -13.869 3.806 -99.200 -91.000 PHE 13 1.000 -4.001 -3.762 7.670 -99.200 -91.000 TRP 22 1.040 -12.306 -2.699 0.789 -99.200 -91.000 TRP6 22 1.020 -10.206 -1.630 1.152 -99.200 -91.000 PHE 38 1.000 -15.986 -0.455 -4.031 -99.200 -91.000 HIS 44 0.900 -8.644 9.764 -5.500 -99.200 -91.000 PHE 45 1.000 -6.632 1.349 0.342 -99.200 -91.000 HIS 52 0.900 3.632 0.674 1.184 -99.200 -91.000 HIS 54 0.900 7.155 1.366 -9.452 -99.200 -91.000 TYR 55 0.840 8.408 5.766 -3.882 -99.200 -91.000 HIS 63 0.900 17.981 -3.564 3.367 -99.200 -91.000 HIS 68 0.900 27.277 -6.973 -4.863 -99.200 -91.000 HIS 85 0.900 18.806 1.647 1.045 -99.200 -91.000 TYR 97 0.840 -1.398 7.854 9.408 -99.200 -91.000 HIS 102 0.900 -7.303 6.981 2.833 -99.200 -91.000 HIS 115 0.900 -30.118 -3.028 0.267 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ftuA4 ARG 1 HA -0.01 -0.01 0.17 -0.75 4.34 3.74 2ftuA4 ARG 1 HB2 0.02 0.00 -0.04 -0.04 1.90 1.84 2ftuA4 ARG 1 HB3 0.01 0.00 0.03 -0.04 1.80 1.81 2ftuA4 ARG 1 HG2 0.03 0.01 -0.01 -0.04 1.67 1.66 2ftuA4 ARG 1 HG3 0.04 -0.05 -0.00 -0.04 1.67 1.61 2ftuA4 ARG 1 HD2 0.05 -0.00 -0.13 -0.04 3.22 3.10 2ftuA4 ARG 1 HD3 0.04 0.00 -0.07 -0.04 3.22 3.15 2ftuA4 VAL 2 H 0.04 0.21 -0.02 -0.55 8.24 7.92 2ftuA4 VAL 2 HA 0.04 0.15 0.73 -0.75 4.13 4.31 2ftuA4 VAL 2 HB 0.06 -0.03 0.06 -0.04 2.12 2.17 2ftuA4 VAL 2 HG13 0.04 0.01 -0.24 -0.04 0.97 0.74 2ftuA4 VAL 2 HG23 0.07 0.01 -0.03 -0.04 0.95 0.96 2ftuA4 SER 3 H 0.06 0.24 -0.26 -0.55 8.46 7.96 2ftuA4 SER 3 HA 0.06 0.13 0.72 -0.75 4.49 4.64 2ftuA4 SER 3 HB2 0.05 0.05 -0.36 -0.04 3.95 3.64 2ftuA4 SER 3 HB3 0.06 0.02 0.08 -0.04 3.93 4.04 2ftuA4 HIS 4 H 0.11 0.24 -0.27 -0.55 8.41 7.94 2ftuA4 HIS 4 HA 0.01 0.13 0.55 -0.75 4.63 4.56 2ftuA4 HIS 4 HB2 0.01 -0.01 -0.35 -0.04 3.26 2.87 2ftuA4 HIS 4 HB3 0.01 0.00 0.09 -0.04 3.20 3.26 2ftuA4 HIS 4 HD2 0.01 -0.02 -0.00 -0.04 6.97 6.91 2ftuA4 HIS 4 HE1 0.01 0.00 0.01 -0.04 7.75 7.72 2ftuA4 GLN 5 H -0.03 0.18 -0.06 -0.55 8.47 8.01 2ftuA4 GLN 5 HA -0.03 0.04 0.33 -0.75 4.36 3.94 2ftuA4 GLN 5 HB2 -0.09 0.06 0.04 -0.04 2.15 2.12 2ftuA4 GLN 5 HB3 -0.05 0.04 0.11 -0.04 2.02 2.08 2ftuA4 GLN 5 HG2 -0.02 -0.22 -0.03 -0.04 2.40 2.09 2ftuA4 GLN 5 HG3 -0.06 0.03 0.03 -0.04 2.39 2.36 2ftuA4 GLN 5 HE21 -0.07 0.01 0.01 -0.04 6.97 6.87 2ftuA4 GLN 5 HE22 -0.04 0.04 0.01 -0.04 7.69 7.66 2ftuA4 GLY 6 H 0.03 0.22 0.32 -0.55 8.43 8.45 2ftuA4 GLY 6 HA2 0.07 0.04 0.30 -0.51 4.01 3.92 2ftuA4 GLY 6 HA3 0.06 0.09 0.24 -0.51 4.01 3.89 2ftuA4 TYR 7 H 0.10 0.01 -0.16 -0.55 8.29 7.69 2ftuA4 TYR 7 HA -0.01 -0.00 0.26 -0.75 4.56 4.05 2ftuA4 TYR 7 HB2 -0.01 -0.04 -0.19 -0.04 3.06 2.78 2ftuA4 TYR 7 HB3 -0.01 0.06 0.12 -0.04 2.98 3.11 2ftuA4 TYR 7 HD2 -0.01 -0.03 -0.04 -0.04 7.15 7.03 2ftuA4 TYR 7 HE2 -0.01 0.01 -0.03 -0.04 6.85 6.77 2ftuA4 SER 8 H -0.07 0.04 -0.13 -0.55 8.46 7.75 2ftuA4 SER 8 HA 0.00 0.04 0.44 -0.75 4.49 4.22 2ftuA4 SER 8 HB2 -0.06 -0.01 0.02 -0.04 3.95 3.86 2ftuA4 SER 8 HB3 -0.03 0.07 0.04 -0.04 3.93 3.97 2ftuA4 THR 9 H 0.03 0.29 0.32 -0.55 8.28 8.37 2ftuA4 THR 9 HA 0.00 0.13 0.51 -0.75 4.39 4.28 2ftuA4 THR 9 HB 0.05 0.12 0.15 -0.04 4.32 4.61 2ftuA4 THR 9 HG23 0.03 -0.06 0.05 -0.04 1.22 1.20 2ftuA4 GLU 10 H -0.03 -0.00 -0.08 -0.55 8.60 7.94 2ftuA4 GLU 10 HA -0.09 -0.03 0.24 -0.75 4.29 3.66 2ftuA4 GLU 10 HB2 -0.07 0.08 -0.21 -0.04 2.09 1.85 2ftuA4 GLU 10 HB3 -0.06 0.10 0.29 -0.04 1.99 2.28 2ftuA4 GLU 10 HG2 -0.12 -0.06 0.08 -0.04 2.34 2.21 2ftuA4 GLU 10 HG3 -0.08 -0.02 0.02 -0.04 2.34 2.23 2ftuA4 ALA 11 H -0.04 -0.01 -0.02 -0.55 8.40 7.79 2ftuA4 ALA 11 HA -0.13 0.23 0.56 -0.75 4.34 4.25 2ftuA4 ALA 11 HB3 0.02 0.04 0.01 -0.04 1.41 1.44 2ftuA4 GLU 12 H 0.08 0.23 0.10 -0.55 8.60 8.47 2ftuA4 GLU 12 HA 0.15 0.09 0.32 -0.75 4.29 4.09 2ftuA4 GLU 12 HB2 0.13 -0.01 -0.33 -0.04 2.09 1.84 2ftuA4 GLU 12 HB3 0.28 0.06 0.10 -0.04 1.99 2.39 2ftuA4 GLU 12 HG2 0.27 0.04 0.00 -0.04 2.34 2.61 2ftuA4 GLU 12 HG3 0.20 0.04 0.08 -0.04 2.34 2.62 2ftuA4 PHE 13 H -0.01 0.06 -0.84 -0.55 8.34 7.00 2ftuA4 PHE 13 HA 0.02 -0.02 0.19 -0.75 4.62 4.06 2ftuA4 PHE 13 HB2 0.06 0.07 -0.32 -0.04 3.15 2.91 2ftuA4 PHE 13 HB3 0.08 0.03 0.14 -0.04 3.06 3.26 2ftuA4 PHE 13 HD2 -0.01 -0.05 -0.08 -0.04 7.28 7.10 2ftuA4 PHE 13 HE2 -0.01 0.00 -0.03 -0.04 7.38 7.30 2ftuA4 PHE 13 HZ 0.01 0.04 -0.03 -0.04 7.32 7.30 2ftuA4 GLU 14 H 0.11 0.11 -0.28 -0.55 8.60 7.99 2ftuA4 GLU 14 HA 0.18 0.12 0.17 -0.75 4.29 4.00 2ftuA4 GLU 14 HB2 0.07 -0.12 0.11 -0.04 2.09 2.12 2ftuA4 GLU 14 HB3 0.11 0.07 0.01 -0.04 1.99 2.13 2ftuA4 GLU 14 HG2 0.18 0.04 -0.02 -0.04 2.34 2.51 2ftuA4 GLU 14 HG3 0.11 -0.02 0.01 -0.04 2.34 2.40 2ftuA4 GLU 15 H 0.06 -0.01 -0.06 -0.55 8.60 8.05 2ftuA4 GLU 15 HA 0.07 0.14 0.21 -0.75 4.29 3.95 2ftuA4 GLU 15 HB2 0.07 0.09 -0.01 -0.04 2.09 2.21 2ftuA4 GLU 15 HB3 0.05 0.06 0.19 -0.04 1.99 2.24 2ftuA4 GLU 15 HG2 0.03 -0.06 0.01 -0.04 2.34 2.28 2ftuA4 GLU 15 HG3 0.07 0.05 0.09 -0.04 2.34 2.51 2ftuA4 PRO 16 HA -0.04 0.20 0.76 -0.51 4.44 4.86 2ftuA4 PRO 16 HB2 -0.07 0.02 0.06 -0.04 2.28 2.25 2ftuA4 PRO 16 HB3 -0.09 0.07 0.09 -0.04 2.02 2.05 2ftuA4 PRO 16 HG2 0.10 -0.04 -0.07 -0.04 2.03 1.98 2ftuA4 PRO 16 HG3 -0.11 0.04 -0.03 -0.04 2.03 1.89 2ftuA4 PRO 16 HD2 0.10 0.35 -0.27 -0.04 3.68 3.81 2ftuA4 PRO 16 HD3 0.04 -0.04 -0.24 -0.04 3.65 3.36 2ftuA4 ARG 17 H -0.06 0.22 0.10 -0.55 8.46 8.17 2ftuA4 ARG 17 HA -0.07 0.05 0.16 -0.75 4.34 3.72 2ftuA4 ARG 17 HB2 -0.06 0.05 0.06 -0.04 1.90 1.91 2ftuA4 ARG 17 HB3 -0.07 0.03 0.10 -0.04 1.80 1.81 2ftuA4 ARG 17 HG2 -0.04 0.02 0.04 -0.04 1.67 1.65 2ftuA4 ARG 17 HG3 -0.04 0.00 0.09 -0.04 1.67 1.67 2ftuA4 ARG 17 HD2 -0.03 0.01 0.01 -0.04 3.22 3.17 2ftuA4 ARG 17 HD3 -0.03 0.04 0.01 -0.04 3.22 3.20 2ftuA4 VAL 18 H -0.14 0.10 -0.64 -0.55 8.24 7.01 2ftuA4 VAL 18 HA -0.48 0.09 0.50 -0.75 4.13 3.49 2ftuA4 VAL 18 HB -0.80 0.04 0.02 -0.04 2.12 1.34 2ftuA4 VAL 18 HG13 -0.01 0.00 -0.03 -0.04 0.97 0.88 2ftuA4 VAL 18 HG23 -0.27 0.04 -0.06 -0.04 0.95 0.62 2ftuA4 ILE 19 H -0.29 0.49 -0.08 -0.55 8.25 7.82 2ftuA4 ILE 19 HA -0.23 0.08 0.37 -0.75 4.18 3.65 2ftuA4 ILE 19 HB -0.02 0.03 0.01 -0.04 1.89 1.87 2ftuA4 ILE 19 HG12 -0.06 -0.01 0.03 -0.04 1.49 1.40 2ftuA4 ILE 19 HG13 0.10 0.14 0.07 -0.04 1.21 1.48 2ftuA4 ILE 19 HG23 0.14 0.01 -0.01 -0.04 0.93 1.03 2ftuA4 ILE 19 HD13 0.14 0.01 -0.02 -0.04 0.88 0.97 2ftuA4 ASP 20 H -0.12 0.10 -0.36 -0.55 8.40 7.46 2ftuA4 ASP 20 HA 0.01 0.08 0.36 -0.75 4.63 4.32 2ftuA4 ASP 20 HB2 -0.03 0.00 0.02 -0.04 2.71 2.66 2ftuA4 ASP 20 HB3 -0.06 0.09 0.13 -0.04 2.70 2.82 2ftuA4 LEU 21 H -0.16 0.62 -0.10 -0.55 8.37 8.18 2ftuA4 LEU 21 HA -0.03 0.01 0.38 -0.75 4.35 3.96 2ftuA4 LEU 21 HB2 -0.32 0.11 0.25 -0.04 1.64 1.64 2ftuA4 LEU 21 HB3 -0.19 0.01 -0.03 -0.04 1.64 1.39 2ftuA4 LEU 21 HG -0.11 -0.03 -0.01 -0.04 1.64 1.44 2ftuA4 LEU 21 HD13 -0.01 0.00 -0.02 -0.04 0.93 0.87 2ftuA4 LEU 21 HD23 -0.06 0.00 -0.02 -0.04 0.89 0.77 2ftuA4 TRP 22 H -0.16 0.47 -0.28 -0.55 7.97 7.46 2ftuA4 TRP 22 HA 0.13 0.01 0.54 -0.75 4.62 4.54 2ftuA4 TRP 22 HB2 0.01 0.15 0.12 -0.04 3.23 3.47 2ftuA4 TRP 22 HB3 0.19 -0.05 0.04 -0.04 3.23 3.36 2ftuA4 TRP 22 HD1 0.04 -0.01 -0.14 -0.04 7.22 7.07 2ftuA4 TRP 22 HE1 -0.04 -0.04 -0.13 -0.04 10.20 9.95 2ftuA4 TRP 22 HE3 -0.30 0.02 -0.02 -0.04 7.59 7.24 2ftuA4 TRP 22 HZ2 -0.18 -0.03 0.04 -0.04 7.44 7.23 2ftuA4 TRP 22 HZ3 -1.74 0.02 -0.06 -0.04 7.13 5.31 2ftuA4 TRP 22 HH2 -0.75 -0.00 -0.06 -0.04 7.19 6.33 2ftuA4 ASP 23 H 0.19 0.45 -0.14 -0.55 8.40 8.34 2ftuA4 ASP 23 HA 0.19 0.00 0.34 -0.75 4.63 4.41 2ftuA4 ASP 23 HB2 0.09 0.03 0.20 -0.04 2.71 2.99 2ftuA4 ASP 23 HB3 0.07 -0.00 0.00 -0.04 2.70 2.73 2ftuA4 LEU 24 H 0.09 0.51 -0.19 -0.55 8.37 8.23 2ftuA4 LEU 24 HA 0.04 0.08 0.52 -0.75 4.35 4.23 2ftuA4 LEU 24 HB2 0.02 0.07 -0.05 -0.04 1.64 1.64 2ftuA4 LEU 24 HB3 0.01 -0.04 0.01 -0.04 1.64 1.58 2ftuA4 LEU 24 HG 0.03 0.02 -0.00 -0.04 1.64 1.65 2ftuA4 LEU 24 HD13 0.01 -0.02 -0.11 -0.04 0.93 0.77 2ftuA4 LEU 24 HD23 0.01 -0.02 -0.05 -0.04 0.89 0.79 2ftuA4 ALA 25 H 0.08 0.40 -0.17 -0.55 8.40 8.17 2ftuA4 ALA 25 HA -0.08 0.04 0.35 -0.75 4.34 3.89 2ftuA4 ALA 25 HB3 -0.10 0.06 0.13 -0.04 1.41 1.46 2ftuA4 GLN 26 H -0.06 0.39 -0.41 -0.55 8.47 7.84 2ftuA4 GLN 26 HA -0.35 -0.05 0.22 -0.75 4.36 3.43 2ftuA4 GLN 26 HB2 0.25 0.08 0.04 -0.04 2.15 2.48 2ftuA4 GLN 26 HB3 0.06 0.12 -0.03 -0.04 2.02 2.14 2ftuA4 GLN 26 HG2 0.06 -0.04 -0.06 -0.04 2.40 2.32 2ftuA4 GLN 26 HG3 0.24 -0.06 0.01 -0.04 2.39 2.54 2ftuA4 GLN 26 HE21 0.15 0.04 0.02 -0.04 6.97 7.13 2ftuA4 GLN 26 HE22 0.08 -0.04 -0.00 -0.04 7.69 7.68 2ftuA4 SER 27 H -0.06 0.53 -0.40 -0.55 8.46 7.99 2ftuA4 SER 27 HA -0.06 0.03 0.52 -0.75 4.49 4.24 2ftuA4 SER 27 HB2 -0.01 0.02 0.01 -0.04 3.95 3.93 2ftuA4 SER 27 HB3 -0.01 -0.06 0.21 -0.04 3.93 4.03 2ftuA4 ALA 28 H -0.10 0.67 -0.04 -0.55 8.40 8.38 2ftuA4 ALA 28 HA -0.03 0.08 0.70 -0.75 4.34 4.34 2ftuA4 ALA 28 HB3 -0.04 -0.00 0.01 -0.04 1.41 1.33 2ftuA4 ASN 29 H -0.04 0.42 -0.47 -0.55 8.53 7.89 2ftuA4 ASN 29 HA -0.02 -0.02 0.28 -0.75 4.76 4.25 2ftuA4 ASN 29 HB2 -0.01 -0.05 -0.09 -0.04 2.88 2.69 2ftuA4 ASN 29 HB3 -0.05 0.11 0.08 -0.04 2.79 2.89 2ftuA4 ASN 29 HD21 0.03 0.07 0.08 -0.04 7.03 7.16 2ftuA4 ASN 29 HD22 0.24 -0.06 0.02 -0.04 7.74 7.91 2ftuA4 LEU 30 H -0.07 -0.02 -0.15 -0.55 8.37 7.58 2ftuA4 LEU 30 HA -0.18 0.33 0.60 -0.75 4.35 4.35 2ftuA4 LEU 30 HB2 -0.13 0.02 -0.08 -0.04 1.64 1.40 2ftuA4 LEU 30 HB3 -0.14 -0.23 0.08 -0.04 1.64 1.31 2ftuA4 LEU 30 HG -0.17 0.04 -0.36 -0.04 1.64 1.11 2ftuA4 LEU 30 HD13 -0.37 -0.04 -0.18 -0.04 0.93 0.30 2ftuA4 LEU 30 HD23 -0.15 0.05 -0.09 -0.04 0.89 0.66 2ftuA4 THR 31 H -0.07 0.17 0.12 -0.55 8.28 7.95 2ftuA4 THR 31 HA 0.01 0.27 0.60 -0.75 4.39 4.51 2ftuA4 THR 31 HB 0.01 -0.10 0.06 -0.04 4.32 4.25 2ftuA4 THR 31 HG23 0.07 0.11 -0.17 -0.04 1.22 1.18 2ftuA4 ASP 32 H 0.00 0.26 0.12 -0.55 8.40 8.24 2ftuA4 ASP 32 HA -0.01 0.16 0.19 -0.75 4.63 4.22 2ftuA4 ASP 32 HB2 0.00 -0.00 0.10 -0.04 2.71 2.77 2ftuA4 ASP 32 HB3 0.00 0.06 0.08 -0.04 2.70 2.80 2ftuA4 LYS 33 H -0.00 0.06 -0.21 -0.55 8.42 7.72 2ftuA4 LYS 33 HA 0.00 0.16 0.64 -0.75 4.32 4.37 2ftuA4 LYS 33 HB2 -0.00 -0.05 0.07 -0.04 1.87 1.85 2ftuA4 LYS 33 HB3 -0.00 0.04 -0.09 -0.04 1.79 1.70 2ftuA4 LYS 33 HG2 -0.00 0.05 0.03 -0.04 1.46 1.50 2ftuA4 LYS 33 HG3 0.00 -0.01 0.01 -0.04 1.46 1.41 2ftuA4 LYS 33 HD2 0.00 0.01 0.02 -0.04 1.69 1.68 2ftuA4 LYS 33 HD3 -0.00 0.00 -0.00 -0.04 1.68 1.64 2ftuA4 LYS 33 HE2 -0.00 0.03 0.01 -0.04 2.99 2.99 2ftuA4 LYS 33 HE3 -0.00 0.01 0.00 -0.04 2.99 2.96 2ftuA4 GLU 34 H -0.01 0.07 -0.18 -0.55 8.60 7.94 2ftuA4 GLU 34 HA -0.01 0.02 0.37 -0.75 4.29 3.92 2ftuA4 GLU 34 HB2 -0.03 -0.06 -0.12 -0.04 2.09 1.85 2ftuA4 GLU 34 HB3 -0.05 0.01 0.07 -0.04 1.99 1.97 2ftuA4 GLU 34 HG2 -0.03 -0.21 0.11 -0.04 2.34 2.17 2ftuA4 GLU 34 HG3 -0.05 0.31 -0.02 -0.04 2.34 2.53 2ftuA4 LEU 35 H -0.03 0.52 -0.18 -0.55 8.37 8.13 2ftuA4 LEU 35 HA -0.07 0.06 0.39 -0.75 4.35 3.98 2ftuA4 LEU 35 HB2 -0.07 0.04 0.02 -0.04 1.64 1.59 2ftuA4 LEU 35 HB3 -0.00 0.03 0.06 -0.04 1.64 1.68 2ftuA4 LEU 35 HG -0.01 0.08 0.00 -0.04 1.64 1.67 2ftuA4 LEU 35 HD13 0.08 -0.02 -0.20 -0.04 0.93 0.76 2ftuA4 LEU 35 HD23 -0.04 -0.02 0.03 -0.04 0.89 0.82 2ftuA4 GLU 36 H 0.03 0.34 -0.23 -0.55 8.60 8.19 2ftuA4 GLU 36 HA 0.05 0.01 0.41 -0.75 4.29 4.01 2ftuA4 GLU 36 HB2 0.02 0.12 0.24 -0.04 2.09 2.43 2ftuA4 GLU 36 HB3 0.01 0.06 0.23 -0.04 1.99 2.24 2ftuA4 GLU 36 HG2 -0.00 -0.02 -0.04 -0.04 2.34 2.23 2ftuA4 GLU 36 HG3 0.01 -0.03 0.10 -0.04 2.34 2.38 2ftuA4 ALA 37 H 0.02 0.47 -0.32 -0.55 8.40 8.02 2ftuA4 ALA 37 HA -0.03 0.02 0.45 -0.75 4.34 4.02 2ftuA4 ALA 37 HB3 -0.01 0.03 0.11 -0.04 1.41 1.51 2ftuA4 PHE 38 H 0.13 0.58 0.02 -0.55 8.34 8.53 2ftuA4 PHE 38 HA -0.19 -0.03 0.53 -0.75 4.62 4.17 2ftuA4 PHE 38 HB2 -0.16 -0.05 0.11 -0.04 3.15 3.02 2ftuA4 PHE 38 HB3 -0.10 0.16 0.24 -0.04 3.06 3.33 2ftuA4 PHE 38 HD2 -0.21 0.09 -0.01 -0.04 7.28 7.11 2ftuA4 PHE 38 HE2 -0.06 -0.02 -0.01 -0.04 7.38 7.25 2ftuA4 PHE 38 HZ 0.01 0.17 -0.01 -0.04 7.32 7.45 2ftuA4 ARG 39 H 0.13 0.60 -0.28 -0.55 8.46 8.37 2ftuA4 ARG 39 HA -0.45 0.02 0.22 -0.75 4.34 3.38 2ftuA4 ARG 39 HB2 0.12 0.13 0.07 -0.04 1.90 2.18 2ftuA4 ARG 39 HB3 -0.01 0.02 0.05 -0.04 1.80 1.82 2ftuA4 ARG 39 HG2 0.13 0.00 -0.01 -0.04 1.67 1.75 2ftuA4 ARG 39 HG3 0.07 -0.01 -0.03 -0.04 1.67 1.66 2ftuA4 ARG 39 HD2 -0.02 -0.00 -0.08 -0.04 3.22 3.08 2ftuA4 ARG 39 HD3 -0.09 -0.05 0.03 -0.04 3.22 3.07 2ftuA4 GLU 40 H -0.08 0.57 -0.01 -0.55 8.60 8.53 2ftuA4 GLU 40 HA -0.06 0.04 0.62 -0.75 4.29 4.13 2ftuA4 GLU 40 HB2 -0.11 -0.05 0.10 -0.04 2.09 2.00 2ftuA4 GLU 40 HB3 -0.06 0.03 0.16 -0.04 1.99 2.07 2ftuA4 GLU 40 HG2 -0.08 0.11 0.23 -0.04 2.34 2.56 2ftuA4 GLU 40 HG3 -0.16 -0.00 0.06 -0.04 2.34 2.19 2ftuA4 GLU 41 H -0.19 0.58 -0.09 -0.55 8.60 8.36 2ftuA4 GLU 41 HA -0.23 0.01 0.34 -0.75 4.29 3.65 2ftuA4 GLU 41 HB2 -0.18 0.00 0.13 -0.04 2.09 2.00 2ftuA4 GLU 41 HB3 -0.23 0.12 0.23 -0.04 1.99 2.06 2ftuA4 GLU 41 HG2 -0.20 -0.01 0.01 -0.04 2.34 2.10 2ftuA4 GLU 41 HG3 -0.32 0.01 -0.17 -0.04 2.34 1.82 2ftuA4 LEU 42 H -0.43 0.76 -0.08 -0.55 8.37 8.07 2ftuA4 LEU 42 HA -0.34 -0.04 0.48 -0.75 4.35 3.70 2ftuA4 LEU 42 HB2 -0.79 0.18 0.15 -0.04 1.64 1.15 2ftuA4 LEU 42 HB3 -0.42 -0.04 -0.04 -0.04 1.64 1.10 2ftuA4 LEU 42 HG -1.45 0.02 -0.02 -0.04 1.64 0.16 2ftuA4 LEU 42 HD13 -0.46 -0.02 0.01 -0.04 0.93 0.42 2ftuA4 LEU 42 HD23 -0.96 0.00 0.01 -0.04 0.89 -0.09 2ftuA4 LYS 43 H -0.15 0.51 -0.23 -0.55 8.42 7.99 2ftuA4 LYS 43 HA -0.03 0.01 0.62 -0.75 4.32 4.16 2ftuA4 LYS 43 HB2 -0.04 0.08 0.19 -0.04 1.87 2.05 2ftuA4 LYS 43 HB3 0.04 0.13 0.24 -0.04 1.79 2.16 2ftuA4 LYS 43 HG2 0.01 -0.01 -0.06 -0.04 1.46 1.35 2ftuA4 LYS 43 HG3 -0.02 -0.06 0.07 -0.04 1.46 1.42 2ftuA4 LYS 43 HD2 -0.00 0.02 0.03 -0.04 1.69 1.69 2ftuA4 LYS 43 HD3 -0.00 -0.03 0.01 -0.04 1.68 1.61 2ftuA4 LYS 43 HE2 -0.01 -0.02 0.02 -0.04 2.99 2.93 2ftuA4 LYS 43 HE3 -0.01 0.02 0.03 -0.04 2.99 2.98 2ftuA4 HIS 44 H 0.14 0.55 -0.09 -0.55 8.41 8.46 2ftuA4 HIS 44 HA -0.07 0.00 0.46 -0.75 4.63 4.28 2ftuA4 HIS 44 HB2 -0.13 0.13 0.24 -0.04 3.26 3.46 2ftuA4 HIS 44 HB3 -0.13 -0.05 0.04 -0.04 3.20 3.02 2ftuA4 HIS 44 HD2 -0.07 0.07 0.06 -0.04 6.97 6.98 2ftuA4 HIS 44 HE1 -0.04 -0.02 0.00 -0.04 7.75 7.66 2ftuA4 PHE 45 H 0.06 0.70 -0.01 -0.55 8.34 8.54 2ftuA4 PHE 45 HA -0.12 -0.02 0.40 -0.75 4.62 4.13 2ftuA4 PHE 45 HB2 -0.30 0.06 0.11 -0.04 3.15 2.98 2ftuA4 PHE 45 HB3 -0.19 0.06 0.18 -0.04 3.06 3.07 2ftuA4 PHE 45 HD2 -0.04 0.02 -0.23 -0.04 7.28 7.00 2ftuA4 PHE 45 HE2 0.24 0.04 0.01 -0.04 7.38 7.63 2ftuA4 PHE 45 HZ 0.25 0.02 0.01 -0.04 7.32 7.55 2ftuA4 GLU 46 H 0.16 0.82 0.03 -0.55 8.60 9.06 2ftuA4 GLU 46 HA 0.27 -0.01 0.44 -0.75 4.29 4.24 2ftuA4 GLU 46 HB2 0.11 -0.05 0.11 -0.04 2.09 2.21 2ftuA4 GLU 46 HB3 0.13 0.01 0.15 -0.04 1.99 2.25 2ftuA4 GLU 46 HG2 0.01 -0.03 0.04 -0.04 2.34 2.33 2ftuA4 GLU 46 HG3 0.03 0.14 0.27 -0.04 2.34 2.73 2ftuA4 ALA 47 H 0.00 0.55 -0.24 -0.55 8.40 8.17 2ftuA4 ALA 47 HA -0.02 -0.00 0.42 -0.75 4.34 3.99 2ftuA4 ALA 47 HB3 -0.09 0.04 0.13 -0.04 1.41 1.45 2ftuA4 LYS 48 H -0.10 0.60 -0.01 -0.55 8.42 8.36 2ftuA4 LYS 48 HA -0.11 -0.04 0.41 -0.75 4.32 3.83 2ftuA4 LYS 48 HB2 -0.30 0.15 0.27 -0.04 1.87 1.95 2ftuA4 LYS 48 HB3 -0.24 -0.06 0.01 -0.04 1.79 1.46 2ftuA4 LYS 48 HG2 -0.10 -0.05 0.02 -0.04 1.46 1.29 2ftuA4 LYS 48 HG3 -0.09 -0.05 0.07 -0.04 1.46 1.35 2ftuA4 LYS 48 HD2 -0.11 0.10 0.07 -0.04 1.69 1.71 2ftuA4 LYS 48 HD3 -0.17 -0.02 -0.12 -0.04 1.68 1.33 2ftuA4 LYS 48 HE2 0.07 -0.02 -0.01 -0.04 2.99 2.98 2ftuA4 LYS 48 HE3 -0.01 -0.03 0.01 -0.04 2.99 2.92 2ftuA4 ILE 49 H -0.14 0.68 -0.03 -0.55 8.25 8.20 2ftuA4 ILE 49 HA 0.01 -0.04 0.46 -0.75 4.18 3.85 2ftuA4 ILE 49 HB -0.08 -0.01 0.13 -0.04 1.89 1.89 2ftuA4 ILE 49 HG12 0.21 0.23 0.13 -0.04 1.49 2.02 2ftuA4 ILE 49 HG13 0.17 -0.11 0.03 -0.04 1.21 1.26 2ftuA4 ILE 49 HG23 0.22 0.04 0.11 -0.04 0.93 1.26 2ftuA4 ILE 49 HD13 0.12 -0.04 0.03 -0.04 0.88 0.95 2ftuA4 GLU 50 H 0.04 0.73 -0.04 -0.55 8.60 8.79 2ftuA4 GLU 50 HA 0.07 -0.04 0.41 -0.75 4.29 3.98 2ftuA4 GLU 50 HB2 0.03 0.16 0.24 -0.04 2.09 2.47 2ftuA4 GLU 50 HB3 0.05 -0.08 0.02 -0.04 1.99 1.94 2ftuA4 GLU 50 HG2 0.06 -0.07 0.06 -0.04 2.34 2.35 2ftuA4 GLU 50 HG3 0.07 0.08 0.10 -0.04 2.34 2.55 2ftuA4 LYS 51 H -0.01 0.57 -0.33 -0.55 8.42 8.10 2ftuA4 LYS 51 HA -0.01 0.03 0.61 -0.75 4.32 4.19 2ftuA4 LYS 51 HB2 -0.17 0.04 0.04 -0.04 1.87 1.74 2ftuA4 LYS 51 HB3 -0.21 -0.08 0.09 -0.04 1.79 1.54 2ftuA4 LYS 51 HG2 -0.06 -0.02 0.01 -0.04 1.46 1.35 2ftuA4 LYS 51 HG3 -0.09 0.09 -0.03 -0.04 1.46 1.39 2ftuA4 LYS 51 HD2 -0.09 -0.02 -0.04 -0.04 1.69 1.50 2ftuA4 LYS 51 HD3 -0.13 -0.03 -0.01 -0.04 1.68 1.47 2ftuA4 LYS 51 HE2 -0.13 -0.03 0.01 -0.04 2.99 2.80 2ftuA4 LYS 51 HE3 -0.08 0.01 -0.02 -0.04 2.99 2.86 2ftuA4 HIS 52 H 0.05 0.57 0.07 -0.55 8.41 8.55 2ftuA4 HIS 52 HA -0.06 0.00 0.59 -0.75 4.63 4.40 2ftuA4 HIS 52 HB2 -0.05 0.01 0.17 -0.04 3.26 3.35 2ftuA4 HIS 52 HB3 -0.01 0.17 0.29 -0.04 3.20 3.61 2ftuA4 HIS 52 HD2 0.03 0.07 0.05 -0.04 6.97 7.07 2ftuA4 HIS 52 HE1 0.07 -0.06 0.03 -0.04 7.75 7.74 2ftuA4 ASN 53 H 0.12 0.84 0.03 -0.55 8.53 8.96 2ftuA4 ASN 53 HA -0.05 -0.05 0.33 -0.75 4.76 4.24 2ftuA4 ASN 53 HB2 0.09 0.18 0.11 -0.04 2.88 3.22 2ftuA4 ASN 53 HB3 0.07 0.17 0.17 -0.04 2.79 3.15 2ftuA4 ASN 53 HD21 0.09 0.04 -0.01 -0.04 7.03 7.11 2ftuA4 ASN 53 HD22 0.05 -0.02 -0.02 -0.04 7.74 7.71 2ftuA4 HIS 54 H 0.14 0.61 -0.13 -0.55 8.41 8.49 2ftuA4 HIS 54 HA 0.04 -0.02 0.38 -0.75 4.63 4.28 2ftuA4 HIS 54 HB2 0.04 0.16 0.22 -0.04 3.26 3.65 2ftuA4 HIS 54 HB3 0.11 0.09 0.17 -0.04 3.20 3.53 2ftuA4 HIS 54 HD2 0.11 -0.03 -0.12 -0.04 6.97 6.88 2ftuA4 HIS 54 HE1 0.03 -0.01 0.01 -0.04 7.75 7.73 2ftuA4 TYR 55 H 0.24 0.58 -0.24 -0.55 8.29 8.32 2ftuA4 TYR 55 HA 0.05 -0.01 0.62 -0.75 4.56 4.46 2ftuA4 TYR 55 HB2 -0.01 0.21 0.27 -0.04 3.06 3.49 2ftuA4 TYR 55 HB3 -0.02 -0.08 0.04 -0.04 2.98 2.88 2ftuA4 TYR 55 HD2 0.04 -0.04 -0.02 -0.04 7.15 7.09 2ftuA4 TYR 55 HE2 -0.02 -0.02 -0.01 -0.04 6.85 6.75 2ftuA4 GLN 56 H -0.05 0.72 0.04 -0.55 8.47 8.63 2ftuA4 GLN 56 HA -0.06 -0.02 0.46 -0.75 4.36 3.98 2ftuA4 GLN 56 HB2 -0.09 0.15 0.14 -0.04 2.15 2.31 2ftuA4 GLN 56 HB3 -0.08 -0.06 0.07 -0.04 2.02 1.91 2ftuA4 GLN 56 HG2 -0.41 -0.05 0.02 -0.04 2.40 1.92 2ftuA4 GLN 56 HG3 -0.60 0.08 -0.25 -0.04 2.39 1.58 2ftuA4 GLN 56 HE21 -0.03 -0.01 0.02 -0.04 6.97 6.91 2ftuA4 GLN 56 HE22 0.07 -0.06 -0.00 -0.04 7.69 7.66 2ftuA4 LYS 57 H -0.01 0.51 -0.36 -0.55 8.42 8.01 2ftuA4 LYS 57 HA -0.04 -0.00 0.39 -0.75 4.32 3.91 2ftuA4 LYS 57 HB2 -0.06 0.10 0.13 -0.04 1.87 2.00 2ftuA4 LYS 57 HB3 -0.10 0.21 0.23 -0.04 1.79 2.09 2ftuA4 LYS 57 HG2 -0.14 0.01 0.03 -0.04 1.46 1.32 2ftuA4 LYS 57 HG3 -0.08 -0.05 -0.04 -0.04 1.46 1.25 2ftuA4 LYS 57 HD2 -0.04 -0.06 0.05 -0.04 1.69 1.60 2ftuA4 LYS 57 HD3 -0.04 0.02 0.02 -0.04 1.68 1.64 2ftuA4 LYS 57 HE2 -0.02 -0.01 0.00 -0.04 2.99 2.92 2ftuA4 LYS 57 HE3 -0.06 0.03 0.00 -0.04 2.99 2.93 2ftuA4 GLN 58 H 0.01 0.55 -0.02 -0.55 8.47 8.46 2ftuA4 GLN 58 HA -0.04 -0.03 0.49 -0.75 4.36 4.03 2ftuA4 GLN 58 HB2 -0.06 0.13 0.22 -0.04 2.15 2.39 2ftuA4 GLN 58 HB3 -0.10 -0.07 0.08 -0.04 2.02 1.89 2ftuA4 GLN 58 HG2 0.09 0.19 0.15 -0.04 2.40 2.79 2ftuA4 GLN 58 HG3 0.07 -0.03 0.04 -0.04 2.39 2.43 2ftuA4 GLN 58 HE21 -0.03 0.03 -0.01 -0.04 6.97 6.92 2ftuA4 GLN 58 HE22 -0.00 -0.03 -0.00 -0.04 7.69 7.61 2ftuA4 LEU 59 H -0.05 0.49 -0.38 -0.55 8.37 7.88 2ftuA4 LEU 59 HA -0.17 0.02 0.55 -0.75 4.35 3.99 2ftuA4 LEU 59 HB2 -0.05 0.05 0.06 -0.04 1.64 1.66 2ftuA4 LEU 59 HB3 -0.04 0.12 0.25 -0.04 1.64 1.92 2ftuA4 LEU 59 HG -0.03 -0.00 -0.08 -0.04 1.64 1.48 2ftuA4 LEU 59 HD13 -0.01 -0.02 0.03 -0.04 0.93 0.88 2ftuA4 LEU 59 HD23 0.02 -0.01 -0.11 -0.04 0.89 0.74 2ftuA4 GLU 60 H -0.04 0.68 0.07 -0.55 8.60 8.77 2ftuA4 GLU 60 HA -0.00 -0.00 0.47 -0.75 4.29 4.00 2ftuA4 GLU 60 HB2 -0.04 0.08 0.18 -0.04 2.09 2.27 2ftuA4 GLU 60 HB3 -0.02 0.11 0.17 -0.04 1.99 2.21 2ftuA4 GLU 60 HG2 -0.01 -0.10 0.01 -0.04 2.34 2.20 2ftuA4 GLU 60 HG3 -0.06 -0.01 0.06 -0.04 2.34 2.30 2ftuA4 ILE 61 H -0.03 0.61 -0.08 -0.55 8.25 8.20 2ftuA4 ILE 61 HA 0.01 -0.01 0.36 -0.75 4.18 3.79 2ftuA4 ILE 61 HB -0.03 0.08 0.15 -0.04 1.89 2.05 2ftuA4 ILE 61 HG12 -0.01 -0.05 0.03 -0.04 1.49 1.41 2ftuA4 ILE 61 HG13 -0.02 0.08 0.10 -0.04 1.21 1.33 2ftuA4 ILE 61 HG23 -0.01 -0.02 -0.03 -0.04 0.93 0.83 2ftuA4 ILE 61 HD13 -0.03 -0.02 -0.09 -0.04 0.88 0.70 2ftuA4 ALA 62 H -0.07 0.50 -0.32 -0.55 8.40 7.97 2ftuA4 ALA 62 HA 0.00 -0.02 0.51 -0.75 4.34 4.08 2ftuA4 ALA 62 HB3 -0.41 0.07 0.12 -0.04 1.41 1.16 2ftuA4 HIS 63 H 0.08 0.55 -0.19 -0.55 8.41 8.31 2ftuA4 HIS 63 HA 0.38 -0.04 0.37 -0.75 4.63 4.58 2ftuA4 HIS 63 HB2 0.01 0.17 0.24 -0.04 3.26 3.64 2ftuA4 HIS 63 HB3 0.03 0.01 0.11 -0.04 3.20 3.31 2ftuA4 HIS 63 HD2 0.18 0.04 0.00 -0.04 6.97 7.14 2ftuA4 HIS 63 HE1 0.03 -0.01 0.00 -0.04 7.75 7.73 2ftuA4 GLU 64 H 0.12 0.64 -0.03 -0.55 8.60 8.78 2ftuA4 GLU 64 HA 0.08 0.00 0.44 -0.75 4.29 4.06 2ftuA4 GLU 64 HB2 0.05 0.02 0.12 -0.04 2.09 2.24 2ftuA4 GLU 64 HB3 0.05 0.11 0.18 -0.04 1.99 2.28 2ftuA4 GLU 64 HG2 0.10 -0.02 -0.16 -0.04 2.34 2.22 2ftuA4 GLU 64 HG3 0.06 -0.02 0.03 -0.04 2.34 2.36 2ftuA4 LYS 65 H 0.06 0.59 -0.08 -0.55 8.42 8.43 2ftuA4 LYS 65 HA 0.03 -0.02 0.31 -0.75 4.32 3.89 2ftuA4 LYS 65 HB2 0.04 0.14 0.17 -0.04 1.87 2.17 2ftuA4 LYS 65 HB3 0.01 -0.09 0.02 -0.04 1.79 1.68 2ftuA4 LYS 65 HG2 0.01 -0.04 0.09 -0.04 1.46 1.48 2ftuA4 LYS 65 HG3 0.00 0.03 -0.01 -0.04 1.46 1.44 2ftuA4 LYS 65 HD2 -0.02 -0.01 -0.00 -0.04 1.69 1.62 2ftuA4 LYS 65 HD3 -0.02 -0.03 0.00 -0.04 1.68 1.59 2ftuA4 LYS 65 HE2 -0.08 -0.03 0.02 -0.04 2.99 2.85 2ftuA4 LYS 65 HE3 -0.05 -0.00 -0.01 -0.04 2.99 2.88 2ftuA4 LEU 66 H 0.07 0.61 -0.30 -0.55 8.37 8.21 2ftuA4 LEU 66 HA -0.02 -0.02 0.49 -0.75 4.35 4.04 2ftuA4 LEU 66 HB2 -0.05 -0.00 0.07 -0.04 1.64 1.61 2ftuA4 LEU 66 HB3 -0.09 0.13 0.20 -0.04 1.64 1.85 2ftuA4 LEU 66 HG -0.21 0.02 -0.18 -0.04 1.64 1.23 2ftuA4 LEU 66 HD13 -0.15 -0.03 0.05 -0.04 0.93 0.76 2ftuA4 LEU 66 HD23 -0.67 -0.01 -0.05 -0.04 0.89 0.12 2ftuA4 ARG 67 H -0.03 0.67 0.11 -0.55 8.46 8.65 2ftuA4 ARG 67 HA -0.04 -0.03 0.38 -0.75 4.34 3.89 2ftuA4 ARG 67 HB2 0.01 0.19 0.23 -0.04 1.90 2.29 2ftuA4 ARG 67 HB3 -0.00 0.02 0.01 -0.04 1.80 1.79 2ftuA4 ARG 67 HG2 -0.02 -0.04 0.07 -0.04 1.67 1.64 2ftuA4 ARG 67 HG3 -0.03 -0.02 0.08 -0.04 1.67 1.66 2ftuA4 ARG 67 HD2 0.02 -0.02 0.01 -0.04 3.22 3.19 2ftuA4 ARG 67 HD3 0.04 0.02 0.01 -0.04 3.22 3.25 2ftuA4 HIS 68 H 0.11 0.49 -0.41 -0.55 8.41 8.05 2ftuA4 HIS 68 HA -0.01 0.03 0.26 -0.75 4.63 4.15 2ftuA4 HIS 68 HB2 -0.00 0.11 0.05 -0.04 3.26 3.38 2ftuA4 HIS 68 HB3 -0.01 0.07 0.03 -0.04 3.20 3.25 2ftuA4 HIS 68 HD2 -0.00 -0.01 -0.05 -0.04 6.97 6.86 2ftuA4 HIS 68 HE1 -0.00 -0.00 -0.02 -0.04 7.75 7.68 2ftuA4 ALA 69 H 0.07 0.53 -0.12 -0.55 8.40 8.34 2ftuA4 ALA 69 HA 0.04 0.07 0.59 -0.75 4.34 4.29 2ftuA4 ALA 69 HB3 -0.00 -0.02 0.09 -0.04 1.41 1.44 2ftuA4 GLU 70 H 0.00 0.76 -0.02 -0.55 8.60 8.80 2ftuA4 GLU 70 HA -0.02 -0.09 0.70 -0.75 4.29 4.13 2ftuA4 GLU 70 HB2 -0.04 0.13 0.13 -0.04 2.09 2.27 2ftuA4 GLU 70 HB3 -0.03 -0.00 0.05 -0.04 1.99 1.96 2ftuA4 GLU 70 HG2 -0.04 -0.09 0.07 -0.04 2.34 2.24 2ftuA4 GLU 70 HG3 -0.06 0.01 0.01 -0.04 2.34 2.26 2ftuA4 SER 71 H 0.01 0.52 -0.22 -0.55 8.46 8.23 2ftuA4 SER 71 HA -0.01 0.02 0.32 -0.75 4.49 4.07 2ftuA4 SER 71 HB2 -0.03 0.07 0.13 -0.04 3.95 4.08 2ftuA4 SER 71 HB3 -0.00 0.16 0.09 -0.04 3.93 4.14 2ftuA4 VAL 72 H 0.02 0.09 -0.92 -0.55 8.24 6.87 2ftuA4 VAL 72 HA 0.02 0.17 0.72 -0.75 4.13 4.28 2ftuA4 VAL 72 HB 0.04 0.04 0.05 -0.04 2.12 2.20 2ftuA4 VAL 72 HG13 0.02 -0.03 0.05 -0.04 0.97 0.97 2ftuA4 VAL 72 HG23 0.01 -0.02 -0.14 -0.04 0.95 0.76 2ftuA4 GLY 73 H 0.00 0.15 0.05 -0.55 8.43 8.09 2ftuA4 GLY 73 HA2 -0.01 -0.02 0.37 -0.51 4.01 3.85 2ftuA4 GLY 73 HA3 -0.00 0.16 0.81 -0.51 4.01 4.47 2ftuA4 ASP 74 H -0.01 0.08 0.05 -0.55 8.40 7.98 2ftuA4 ASP 74 HA -0.01 0.26 0.79 -0.75 4.63 4.92 2ftuA4 ASP 74 HB2 -0.01 0.16 0.10 -0.04 2.71 2.92 2ftuA4 ASP 74 HB3 -0.01 -0.02 0.19 -0.04 2.70 2.82 2ftuA4 GLY 75 H -0.01 -0.09 0.04 -0.55 8.43 7.82 2ftuA4 GLY 75 HA2 -0.02 0.10 0.39 -0.51 4.01 3.97 2ftuA4 GLY 75 HA3 -0.01 0.26 0.53 -0.51 4.01 4.28 2ftuA4 GLU 76 H -0.01 0.23 0.09 -0.55 8.60 8.36 2ftuA4 GLU 76 HA -0.01 0.16 0.49 -0.75 4.29 4.18 2ftuA4 GLU 76 HB2 -0.01 -0.03 0.19 -0.04 2.09 2.20 2ftuA4 GLU 76 HB3 -0.01 0.09 0.00 -0.04 1.99 2.03 2ftuA4 GLU 76 HG2 -0.01 -0.03 0.06 -0.04 2.34 2.32 2ftuA4 GLU 76 HG3 -0.01 0.08 0.05 -0.04 2.34 2.42 2ftuA4 ARG 77 H -0.01 0.06 0.05 -0.55 8.46 8.00 2ftuA4 ARG 77 HA -0.01 0.12 0.34 -0.75 4.34 4.04 2ftuA4 ARG 77 HB2 -0.01 0.10 0.08 -0.04 1.90 2.03 2ftuA4 ARG 77 HB3 -0.01 0.01 0.12 -0.04 1.80 1.88 2ftuA4 ARG 77 HG2 -0.01 -0.22 0.02 -0.04 1.67 1.41 2ftuA4 ARG 77 HG3 -0.01 0.09 -0.22 -0.04 1.67 1.48 2ftuA4 ARG 77 HD2 -0.01 0.08 0.02 -0.04 3.22 3.26 2ftuA4 ARG 77 HD3 -0.02 0.06 0.00 -0.04 3.22 3.22 2ftuA4 VAL 78 H -0.02 -0.14 -0.65 -0.55 8.24 6.88 2ftuA4 VAL 78 HA -0.05 0.12 0.40 -0.75 4.13 3.85 2ftuA4 VAL 78 HB -0.03 0.06 0.10 -0.04 2.12 2.22 2ftuA4 VAL 78 HG13 -0.05 0.03 -0.06 -0.04 0.97 0.84 2ftuA4 VAL 78 HG23 -0.02 -0.02 -0.07 -0.04 0.95 0.79 2ftuA4 SER 79 H -0.03 0.55 0.02 -0.55 8.46 8.46 2ftuA4 SER 79 HA -0.03 0.02 0.36 -0.75 4.49 4.08 2ftuA4 SER 79 HB2 -0.01 0.03 0.29 -0.04 3.95 4.21 2ftuA4 SER 79 HB3 -0.01 -0.02 0.09 -0.04 3.93 3.95 2ftuA4 ARG 80 H -0.01 0.73 0.05 -0.55 8.46 8.68 2ftuA4 ARG 80 HA -0.00 -0.02 0.34 -0.75 4.34 3.91 2ftuA4 ARG 80 HB2 -0.00 -0.01 0.08 -0.04 1.90 1.93 2ftuA4 ARG 80 HB3 -0.00 0.02 0.05 -0.04 1.80 1.82 2ftuA4 ARG 80 HG2 0.00 -0.03 0.04 -0.04 1.67 1.64 2ftuA4 ARG 80 HG3 -0.00 -0.02 -0.02 -0.04 1.67 1.59 2ftuA4 ARG 80 HD2 0.00 0.03 -0.16 -0.04 3.22 3.06 2ftuA4 ARG 80 HD3 0.01 -0.03 -0.23 -0.04 3.22 2.93 2ftuA4 SER 81 H -0.01 0.44 -0.37 -0.55 8.46 7.97 2ftuA4 SER 81 HA 0.11 0.01 0.61 -0.75 4.49 4.46 2ftuA4 SER 81 HB2 -0.06 0.17 0.29 -0.04 3.95 4.30 2ftuA4 SER 81 HB3 -0.06 -0.06 0.04 -0.04 3.93 3.81 2ftuA4 ARG 82 H -0.10 0.66 0.07 -0.55 8.46 8.54 2ftuA4 ARG 82 HA -0.22 -0.03 0.37 -0.75 4.34 3.71 2ftuA4 ARG 82 HB2 -0.07 0.11 0.20 -0.04 1.90 2.11 2ftuA4 ARG 82 HB3 -0.06 -0.05 0.05 -0.04 1.80 1.71 2ftuA4 ARG 82 HG2 -0.19 -0.04 0.06 -0.04 1.67 1.46 2ftuA4 ARG 82 HG3 -0.18 0.07 0.06 -0.04 1.67 1.59 2ftuA4 ARG 82 HD2 -0.07 -0.02 -0.03 -0.04 3.22 3.07 2ftuA4 ARG 82 HD3 -0.06 -0.01 0.01 -0.04 3.22 3.12 2ftuA4 GLU 83 H -0.00 0.69 -0.20 -0.55 8.60 8.54 2ftuA4 GLU 83 HA 0.02 -0.00 0.39 -0.75 4.29 3.94 2ftuA4 GLU 83 HB2 0.00 0.14 0.06 -0.04 2.09 2.25 2ftuA4 GLU 83 HB3 0.01 0.08 0.13 -0.04 1.99 2.18 2ftuA4 GLU 83 HG2 0.01 -0.03 0.03 -0.04 2.34 2.31 2ftuA4 GLU 83 HG3 0.00 -0.03 -0.03 -0.04 2.34 2.25 2ftuA4 LYS 84 H 0.05 0.65 0.04 -0.55 8.42 8.61 2ftuA4 LYS 84 HA 0.02 -0.01 0.51 -0.75 4.32 4.08 2ftuA4 LYS 84 HB2 0.02 0.13 0.20 -0.04 1.87 2.18 2ftuA4 LYS 84 HB3 0.02 0.03 0.04 -0.04 1.79 1.84 2ftuA4 LYS 84 HG2 -0.02 -0.03 0.07 -0.04 1.46 1.44 2ftuA4 LYS 84 HG3 -0.03 0.00 0.04 -0.04 1.46 1.44 2ftuA4 LYS 84 HD2 -0.09 -0.08 0.13 -0.04 1.69 1.62 2ftuA4 LYS 84 HD3 -0.09 -0.01 0.04 -0.04 1.68 1.58 2ftuA4 LYS 84 HE2 -0.08 0.01 0.01 -0.04 2.99 2.89 2ftuA4 LYS 84 HE3 -0.14 0.02 -0.01 -0.04 2.99 2.82 2ftuA4 HIS 85 H 0.20 0.49 -0.37 -0.55 8.41 8.18 2ftuA4 HIS 85 HA 0.01 0.03 0.68 -0.75 4.63 4.60 2ftuA4 HIS 85 HB2 0.00 0.08 0.17 -0.04 3.26 3.48 2ftuA4 HIS 85 HB3 0.04 -0.06 0.01 -0.04 3.20 3.14 2ftuA4 HIS 85 HD2 0.06 -0.02 -0.03 -0.04 6.97 6.93 2ftuA4 HIS 85 HE1 -0.04 0.06 -0.12 -0.04 7.75 7.60 2ftuA4 ALA 86 H 0.11 0.77 0.09 -0.55 8.40 8.81 2ftuA4 ALA 86 HA 0.07 -0.03 0.34 -0.75 4.34 3.97 2ftuA4 ALA 86 HB3 0.04 0.04 0.15 -0.04 1.41 1.59 2ftuA4 LEU 87 H 0.05 0.55 -0.15 -0.55 8.37 8.27 2ftuA4 LEU 87 HA 0.05 0.01 0.54 -0.75 4.35 4.19 2ftuA4 LEU 87 HB2 0.03 -0.03 0.11 -0.04 1.64 1.71 2ftuA4 LEU 87 HB3 0.02 0.10 0.20 -0.04 1.64 1.92 2ftuA4 LEU 87 HG -0.01 0.09 -0.05 -0.04 1.64 1.62 2ftuA4 LEU 87 HD13 0.08 -0.03 -0.11 -0.04 0.93 0.83 2ftuA4 LEU 87 HD23 0.00 -0.01 0.02 -0.04 0.89 0.85 2ftuA4 LEU 88 H 0.02 0.58 -0.15 -0.55 8.37 8.28 2ftuA4 LEU 88 HA 0.08 -0.01 0.34 -0.75 4.35 4.01 2ftuA4 LEU 88 HB2 -0.08 0.29 0.29 -0.04 1.64 2.10 2ftuA4 LEU 88 HB3 -0.03 -0.04 0.07 -0.04 1.64 1.59 2ftuA4 LEU 88 HG -0.03 -0.06 0.04 -0.04 1.64 1.55 2ftuA4 LEU 88 HD13 -0.51 -0.00 0.03 -0.04 0.93 0.41 2ftuA4 LEU 88 HD23 -0.19 -0.01 -0.07 -0.04 0.89 0.57 2ftuA4 GLU 89 H 0.06 0.71 -0.14 -0.55 8.60 8.69 2ftuA4 GLU 89 HA 0.08 -0.03 0.43 -0.75 4.29 4.01 2ftuA4 GLU 89 HB2 0.08 0.19 0.06 -0.04 2.09 2.38 2ftuA4 GLU 89 HB3 0.07 0.06 0.00 -0.04 1.99 2.07 2ftuA4 GLU 89 HG2 0.08 -0.03 0.02 -0.04 2.34 2.38 2ftuA4 GLU 89 HG3 0.10 -0.00 -0.05 -0.04 2.34 2.35 2ftuA4 GLY 90 H 0.07 0.53 -0.19 -0.55 8.43 8.29 2ftuA4 GLY 90 HA2 0.05 -0.01 0.57 -0.51 4.01 4.11 2ftuA4 GLY 90 HA3 0.06 0.10 0.39 -0.51 4.01 4.04 2ftuA4 ARG 91 H 0.11 0.54 -0.09 -0.55 8.46 8.47 2ftuA4 ARG 91 HA 0.09 -0.01 0.43 -0.75 4.34 4.10 2ftuA4 ARG 91 HB2 0.20 0.04 0.11 -0.04 1.90 2.21 2ftuA4 ARG 91 HB3 0.30 0.13 0.13 -0.04 1.80 2.31 2ftuA4 ARG 91 HG2 0.05 -0.04 0.07 -0.04 1.67 1.70 2ftuA4 ARG 91 HG3 0.05 0.01 0.02 -0.04 1.67 1.71 2ftuA4 ARG 91 HD2 0.14 0.01 -0.15 -0.04 3.22 3.18 2ftuA4 ARG 91 HD3 -0.02 -0.06 0.03 -0.04 3.22 3.13 2ftuA4 THR 92 H 0.15 0.42 -0.15 -0.55 8.28 8.15 2ftuA4 THR 92 HA 0.45 0.01 0.59 -0.75 4.39 4.69 2ftuA4 THR 92 HB 0.23 -0.06 0.06 -0.04 4.32 4.50 2ftuA4 THR 92 HG23 0.02 0.03 0.03 -0.04 1.22 1.27 2ftuA4 LYS 93 H 0.10 0.59 -0.03 -0.55 8.42 8.53 2ftuA4 LYS 93 HA 0.09 -0.03 0.23 -0.75 4.32 3.85 2ftuA4 LYS 93 HB2 0.06 0.10 0.19 -0.04 1.87 2.18 2ftuA4 LYS 93 HB3 0.04 0.06 0.12 -0.04 1.79 1.96 2ftuA4 LYS 93 HG2 0.05 -0.03 0.03 -0.04 1.46 1.47 2ftuA4 LYS 93 HG3 0.06 -0.05 0.06 -0.04 1.46 1.50 2ftuA4 LYS 93 HD2 0.04 0.02 0.03 -0.04 1.69 1.73 2ftuA4 LYS 93 HD3 0.02 0.01 0.01 -0.04 1.68 1.68 2ftuA4 LYS 93 HE2 0.03 -0.01 0.01 -0.04 2.99 2.97 2ftuA4 LYS 93 HE3 0.04 -0.02 0.01 -0.04 2.99 2.98 2ftuA4 GLU 94 H 0.06 0.63 -0.13 -0.55 8.60 8.62 2ftuA4 GLU 94 HA 0.05 -0.00 0.44 -0.75 4.29 4.02 2ftuA4 GLU 94 HB2 0.05 0.09 0.15 -0.04 2.09 2.35 2ftuA4 GLU 94 HB3 0.05 -0.05 -0.06 -0.04 1.99 1.89 2ftuA4 GLU 94 HG2 -0.02 -0.06 0.05 -0.04 2.34 2.27 2ftuA4 GLU 94 HG3 0.02 0.09 0.01 -0.04 2.34 2.42 2ftuA4 LEU 95 H 0.05 0.68 -0.05 -0.55 8.37 8.50 2ftuA4 LEU 95 HA -0.03 0.03 0.56 -0.75 4.35 4.16 2ftuA4 LEU 95 HB2 0.02 0.11 0.20 -0.04 1.64 1.93 2ftuA4 LEU 95 HB3 -0.21 0.01 0.17 -0.04 1.64 1.57 2ftuA4 LEU 95 HG -0.03 0.05 0.06 -0.04 1.64 1.68 2ftuA4 LEU 95 HD13 -0.21 -0.03 -0.18 -0.04 0.93 0.47 2ftuA4 LEU 95 HD23 -0.06 -0.02 0.05 -0.04 0.89 0.81 2ftuA4 GLY 96 H -0.15 0.70 0.05 -0.55 8.43 8.49 2ftuA4 GLY 96 HA2 -0.17 0.05 0.41 -0.51 4.01 3.80 2ftuA4 GLY 96 HA3 -0.03 0.05 0.33 -0.51 4.01 3.85 2ftuA4 TYR 97 H 0.13 0.54 -0.27 -0.55 8.29 8.14 2ftuA4 TYR 97 HA -0.01 -0.03 0.47 -0.75 4.56 4.23 2ftuA4 TYR 97 HB2 -0.01 -0.03 0.13 -0.04 3.06 3.11 2ftuA4 TYR 97 HB3 -0.02 0.20 0.25 -0.04 2.98 3.37 2ftuA4 TYR 97 HD2 -0.03 0.08 0.03 -0.04 7.15 7.19 2ftuA4 TYR 97 HE2 -0.04 -0.01 -0.02 -0.04 6.85 6.74 2ftuA4 THR 98 H 0.05 0.53 -0.10 -0.55 8.28 8.21 2ftuA4 THR 98 HA -0.46 -0.03 0.37 -0.75 4.39 3.53 2ftuA4 THR 98 HB -0.07 0.10 0.25 -0.04 4.32 4.55 2ftuA4 THR 98 HG23 -0.00 -0.03 0.01 -0.04 1.22 1.15 2ftuA4 VAL 99 H -0.14 0.75 -0.07 -0.55 8.24 8.23 2ftuA4 VAL 99 HA -0.13 -0.03 0.51 -0.75 4.13 3.73 2ftuA4 VAL 99 HB -0.11 0.14 0.15 -0.04 2.12 2.26 2ftuA4 VAL 99 HG13 0.20 -0.01 -0.05 -0.04 0.97 1.07 2ftuA4 VAL 99 HG23 -0.44 -0.02 0.02 -0.04 0.95 0.47 2ftuA4 LYS 100 H -0.12 0.61 -0.12 -0.55 8.42 8.24 2ftuA4 LYS 100 HA -0.38 -0.05 0.29 -0.75 4.32 3.41 2ftuA4 LYS 100 HB2 -0.04 0.15 0.16 -0.04 1.87 2.10 2ftuA4 LYS 100 HB3 -0.11 0.06 0.13 -0.04 1.79 1.83 2ftuA4 LYS 100 HG2 -0.10 -0.02 -0.01 -0.04 1.46 1.29 2ftuA4 LYS 100 HG3 -0.22 -0.06 0.03 -0.04 1.46 1.17 2ftuA4 LYS 100 HD2 0.16 -0.02 -0.02 -0.04 1.69 1.77 2ftuA4 LYS 100 HD3 0.07 0.02 -0.01 -0.04 1.68 1.72 2ftuA4 LYS 100 HE2 0.11 0.01 -0.01 -0.04 2.99 3.05 2ftuA4 LYS 100 HE3 0.33 -0.03 -0.01 -0.04 2.99 3.24 2ftuA4 LYS 101 H -0.34 0.67 -0.08 -0.55 8.42 8.11 2ftuA4 LYS 101 HA -0.15 0.02 0.55 -0.75 4.32 3.98 2ftuA4 LYS 101 HB2 -0.53 0.10 0.18 -0.04 1.87 1.57 2ftuA4 LYS 101 HB3 -0.29 -0.04 0.03 -0.04 1.79 1.45 2ftuA4 LYS 101 HG2 -0.71 0.11 0.05 -0.04 1.46 0.86 2ftuA4 LYS 101 HG3 -0.71 -0.02 0.00 -0.04 1.46 0.69 2ftuA4 LYS 101 HD2 -0.12 -0.02 -0.00 -0.04 1.69 1.51 2ftuA4 LYS 101 HD3 -0.03 -0.01 -0.01 -0.04 1.68 1.59 2ftuA4 LYS 101 HE2 0.01 -0.00 -0.01 -0.04 2.99 2.95 2ftuA4 LYS 101 HE3 -0.12 0.00 0.00 -0.04 2.99 2.84 2ftuA4 HIS 102 H -0.14 0.64 0.02 -0.55 8.41 8.38 2ftuA4 HIS 102 HA 0.02 -0.03 0.42 -0.75 4.63 4.28 2ftuA4 HIS 102 HB2 0.17 0.16 0.25 -0.04 3.26 3.80 2ftuA4 HIS 102 HB3 0.32 -0.08 0.07 -0.04 3.20 3.47 2ftuA4 HIS 102 HD2 -0.01 -0.06 0.05 -0.04 6.97 6.92 2ftuA4 HIS 102 HE1 -0.05 -0.02 -0.00 -0.04 7.75 7.64 2ftuA4 LEU 103 H 0.24 0.83 -0.12 -0.55 8.37 8.78 2ftuA4 LEU 103 HA 0.44 -0.07 0.40 -0.75 4.35 4.36 2ftuA4 LEU 103 HB2 -0.15 0.19 0.17 -0.04 1.64 1.81 2ftuA4 LEU 103 HB3 -0.15 -0.06 -0.05 -0.04 1.64 1.34 2ftuA4 LEU 103 HG 0.41 0.05 0.02 -0.04 1.64 2.08 2ftuA4 LEU 103 HD13 -0.74 -0.02 -0.15 -0.04 0.93 -0.02 2ftuA4 LEU 103 HD23 -0.21 -0.04 -0.01 -0.04 0.89 0.59 2ftuA4 GLN 104 H -0.02 0.61 -0.06 -0.55 8.47 8.45 2ftuA4 GLN 104 HA 0.02 -0.02 0.42 -0.75 4.36 4.03 2ftuA4 GLN 104 HB2 -0.03 0.13 0.18 -0.04 2.15 2.40 2ftuA4 GLN 104 HB3 -0.00 -0.04 0.03 -0.04 2.02 1.97 2ftuA4 GLN 104 HG2 -0.01 -0.06 0.05 -0.04 2.40 2.33 2ftuA4 GLN 104 HG3 -0.05 0.13 0.09 -0.04 2.39 2.52 2ftuA4 GLN 104 HE21 0.01 -0.00 0.02 -0.04 6.97 6.96 2ftuA4 GLN 104 HE22 0.01 -0.01 0.00 -0.04 7.69 7.65 2ftuA4 ASP 105 H 0.05 0.48 -0.37 -0.55 8.40 8.01 2ftuA4 ASP 105 HA 0.02 0.05 0.60 -0.75 4.63 4.55 2ftuA4 ASP 105 HB2 0.03 0.11 0.13 -0.04 2.71 2.94 2ftuA4 ASP 105 HB3 0.06 -0.00 0.15 -0.04 2.70 2.87 2ftuA4 LEU 106 H 0.07 0.77 0.15 -0.55 8.37 8.81 2ftuA4 LEU 106 HA -0.05 -0.03 0.39 -0.75 4.35 3.90 2ftuA4 LEU 106 HB2 0.20 0.08 0.25 -0.04 1.64 2.14 2ftuA4 LEU 106 HB3 -0.29 -0.03 0.05 -0.04 1.64 1.33 2ftuA4 LEU 106 HG -0.11 0.09 0.09 -0.04 1.64 1.67 2ftuA4 LEU 106 HD13 -0.95 -0.02 -0.12 -0.04 0.93 -0.20 2ftuA4 LEU 106 HD23 -0.45 -0.02 0.01 -0.04 0.89 0.39 2ftuA4 SER 107 H 0.25 0.69 0.10 -0.55 8.46 8.95 2ftuA4 SER 107 HA 0.22 -0.03 0.34 -0.75 4.49 4.27 2ftuA4 SER 107 HB2 0.18 -0.02 0.11 -0.04 3.95 4.17 2ftuA4 SER 107 HB3 0.09 0.06 0.02 -0.04 3.93 4.06 2ftuA4 GLY 108 H 0.07 0.24 -0.68 -0.55 8.43 7.51 2ftuA4 GLY 108 HA2 0.03 -0.05 0.41 -0.51 4.01 3.89 2ftuA4 GLY 108 HA3 0.03 0.14 0.35 -0.51 4.01 4.02 2ftuA4 ARG 109 H 0.03 0.48 -0.05 -0.55 8.46 8.37 2ftuA4 ARG 109 HA 0.01 0.05 0.45 -0.75 4.34 4.09 2ftuA4 ARG 109 HB2 0.00 0.12 0.25 -0.04 1.90 2.23 2ftuA4 ARG 109 HB3 -0.01 -0.12 0.08 -0.04 1.80 1.71 2ftuA4 ARG 109 HG2 -0.00 -0.10 0.04 -0.04 1.67 1.56 2ftuA4 ARG 109 HG3 0.00 0.05 -0.01 -0.04 1.67 1.67 2ftuA4 ARG 109 HD2 -0.01 -0.01 -0.01 -0.04 3.22 3.14 2ftuA4 ARG 109 HD3 -0.01 -0.11 0.01 -0.04 3.22 3.07 2ftuA4 ILE 110 H 0.04 0.59 0.17 -0.55 8.25 8.50 2ftuA4 ILE 110 HA -0.01 -0.05 0.30 -0.75 4.18 3.66 2ftuA4 ILE 110 HB 0.13 0.06 0.03 -0.04 1.89 2.06 2ftuA4 ILE 110 HG12 -0.02 -0.07 0.05 -0.04 1.49 1.41 2ftuA4 ILE 110 HG13 0.03 0.10 0.08 -0.04 1.21 1.38 2ftuA4 ILE 110 HG23 0.03 0.01 0.01 -0.04 0.93 0.93 2ftuA4 ILE 110 HD13 0.01 -0.01 -0.01 -0.04 0.88 0.82 2ftuA4 SER 111 H 0.04 0.43 -0.62 -0.55 8.46 7.76 2ftuA4 SER 111 HA 0.02 -0.02 0.35 -0.75 4.49 4.08 2ftuA4 SER 111 HB2 0.02 0.22 0.07 -0.04 3.95 4.22 2ftuA4 SER 111 HB3 0.02 -0.11 0.13 -0.04 3.93 3.92 2ftuA4 ARG 112 H -0.00 0.45 -0.39 -0.55 8.46 7.97 2ftuA4 ARG 112 HA -0.01 0.13 0.82 -0.75 4.34 4.53 2ftuA4 ARG 112 HB2 -0.01 -0.12 0.02 -0.04 1.90 1.75 2ftuA4 ARG 112 HB3 -0.00 -0.00 0.10 -0.04 1.80 1.86 2ftuA4 ARG 112 HG2 -0.00 0.12 0.11 -0.04 1.67 1.86 2ftuA4 ARG 112 HG3 -0.02 -0.01 -0.03 -0.04 1.67 1.57 2ftuA4 ARG 112 HD2 -0.01 -0.05 -0.04 -0.04 3.22 3.08 2ftuA4 ARG 112 HD3 -0.01 -0.08 -0.10 -0.04 3.22 2.99 2ftuA4 ALA 113 H -0.03 0.13 0.02 -0.55 8.40 7.97 2ftuA4 ALA 113 HA -0.08 -0.11 0.36 -0.75 4.34 3.76 2ftuA4 ALA 113 HB3 -0.09 0.07 0.09 -0.04 1.41 1.43 2ftuA4 ARG 114 H -0.07 0.73 -0.09 -0.55 8.46 8.48 2ftuA4 ARG 114 HA -0.03 0.04 0.24 -0.75 4.34 3.84 2ftuA4 ARG 114 HB2 -0.03 -0.04 -0.40 -0.04 1.90 1.39 2ftuA4 ARG 114 HB3 -0.04 0.14 0.05 -0.04 1.80 1.91 2ftuA4 ARG 114 HG2 -0.00 0.07 -0.07 -0.04 1.67 1.62 2ftuA4 ARG 114 HG3 0.01 -0.20 0.06 -0.04 1.67 1.50 2ftuA4 ARG 114 HD2 -0.00 0.05 -0.02 -0.04 3.22 3.20 2ftuA4 ARG 114 HD3 0.01 -0.00 -0.02 -0.04 3.22 3.16 2ftuA4 HIS 115 H 0.04 0.08 0.12 -0.55 8.41 8.10 2ftuA4 HIS 115 HA -0.02 0.15 0.17 -0.75 4.63 4.18 2ftuA4 HIS 115 HB2 -0.01 -0.04 0.05 -0.04 3.26 3.22 2ftuA4 HIS 115 HB3 -0.01 -0.06 0.21 -0.04 3.20 3.29 2ftuA4 HIS 115 HD2 -0.01 -0.08 -0.14 -0.04 6.97 6.70 2ftuA4 HIS 115 HE1 -0.02 -0.06 -0.02 -0.04 7.75 7.62 2ftuA4 ASN 116 H -0.01 0.48 0.18 -0.55 8.53 8.64 2ftuA4 ASN 116 HA 0.02 0.01 0.34 -0.75 4.76 4.37 2ftuA4 ASN 116 HB2 0.01 -0.06 0.18 -0.04 2.88 2.97 2ftuA4 ASN 116 HB3 0.02 0.11 0.08 -0.04 2.79 2.96 2ftuA4 ASN 116 HD21 -0.00 0.38 -0.19 -0.04 7.03 7.18 2ftuA4 ASN 116 HD22 0.00 -0.02 -0.06 -0.04 7.74 7.61 2ftuA4 GLU 117 H -0.00 0.09 0.12 -0.55 8.60 8.25 2ftuA4 GLU 117 HA -0.02 0.00 0.38 -0.75 4.29 3.90 2ftuA4 GLU 117 HB2 -0.01 0.10 -0.01 -0.04 2.09 2.13 2ftuA4 GLU 117 HB3 -0.01 -0.02 0.06 -0.04 1.99 1.97 2ftuA4 GLU 117 HG2 -0.01 -0.04 -0.19 -0.04 2.34 2.06 2ftuA4 GLU 117 HG3 -0.01 -0.10 0.02 -0.04 2.34 2.22 2ftuA4 LEU 118 H -0.02 0.03 0.07 -0.55 8.37 7.91 2ftuA4 LEU 118 HA -0.01 0.24 0.28 -0.75 4.35 4.10 2ftuA4 LEU 118 HB2 -0.02 -0.02 0.06 -0.04 1.64 1.62 2ftuA4 LEU 118 HB3 -0.01 0.07 0.02 -0.04 1.64 1.67 2ftuA4 LEU 118 HG -0.03 -0.10 -0.01 -0.04 1.64 1.46 2ftuA4 LEU 118 HD13 -0.03 0.05 -0.21 -0.04 0.93 0.70 2ftuA4 LEU 118 HD23 -0.03 0.09 -0.32 -0.04 0.89 0.58