============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TYR 3 0.840 -15.424 32.399 -7.631 -99.200 -91.000 PHE 39 1.000 -1.821 16.144 1.368 -99.200 -91.000 HIS 42 0.900 -3.756 20.600 3.896 -99.200 -91.000 PHE 65 1.000 9.335 26.752 -0.886 -99.200 -91.000 PHE 75 1.000 5.874 28.356 -10.796 -99.200 -91.000 TYR 82 0.840 -8.594 29.321 1.138 -99.200 -91.000 HIS 92 0.900 0.306 16.191 -10.370 -99.200 -91.000 TYR 96 0.840 7.882 20.958 -14.793 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1frdA1 ALA 1 HA -0.14 -0.06 0.20 -0.75 4.34 3.58 1frdA1 ALA 1 HB3 -0.27 0.01 -0.01 -0.04 1.41 1.11 1frdA1 SER 2 H -0.27 0.15 0.13 -0.55 8.46 7.93 1frdA1 SER 2 HA -0.16 0.20 1.00 -0.75 4.49 4.78 1frdA1 SER 2 HB2 -0.06 0.03 -0.25 -0.04 3.95 3.63 1frdA1 SER 2 HB3 -0.08 -0.05 -0.18 -0.04 3.93 3.58 1frdA1 TYR 3 H 0.03 0.78 0.30 -0.55 8.29 8.85 1frdA1 TYR 3 HA 0.01 0.12 0.84 -0.75 4.56 4.78 1frdA1 TYR 3 HB2 0.02 0.04 -0.16 -0.04 3.06 2.92 1frdA1 TYR 3 HB3 0.01 0.02 -0.32 -0.04 2.98 2.66 1frdA1 TYR 3 HD2 0.02 -0.00 -0.21 -0.04 7.15 6.92 1frdA1 TYR 3 HE2 0.01 0.02 -0.13 -0.04 6.85 6.71 1frdA1 GLN 4 H 0.16 0.11 0.18 -0.55 8.47 8.37 1frdA1 GLN 4 HA 0.06 0.30 0.88 -0.75 4.36 4.84 1frdA1 GLN 4 HB2 0.06 -0.06 0.17 -0.04 2.15 2.27 1frdA1 GLN 4 HB3 0.04 0.02 -0.02 -0.04 2.02 2.02 1frdA1 GLN 4 HG2 0.03 0.04 -0.11 -0.04 2.40 2.32 1frdA1 GLN 4 HG3 0.04 -0.03 -0.03 -0.04 2.39 2.33 1frdA1 GLN 4 HE21 0.01 0.01 -0.05 -0.04 6.97 6.90 1frdA1 GLN 4 HE22 0.01 0.00 -0.08 -0.04 7.69 7.59 1frdA1 VAL 5 H 0.04 0.72 0.39 -0.55 8.24 8.83 1frdA1 VAL 5 HA 0.03 0.23 1.09 -0.75 4.13 4.72 1frdA1 VAL 5 HB 0.03 -0.02 0.12 -0.04 2.12 2.21 1frdA1 VAL 5 HG13 0.01 -0.02 -0.24 -0.04 0.97 0.68 1frdA1 VAL 5 HG23 0.05 0.01 -0.21 -0.04 0.95 0.75 1frdA1 ARG 6 H 0.01 0.86 0.47 -0.55 8.46 9.25 1frdA1 ARG 6 HA 0.02 0.18 0.93 -0.75 4.34 4.71 1frdA1 ARG 6 HB2 0.01 -0.03 -0.03 -0.04 1.90 1.82 1frdA1 ARG 6 HB3 0.01 -0.03 0.18 -0.04 1.80 1.92 1frdA1 ARG 6 HG2 0.01 -0.04 -0.39 -0.04 1.67 1.20 1frdA1 ARG 6 HG3 0.01 0.03 -0.29 -0.04 1.67 1.38 1frdA1 ARG 6 HD2 0.01 -0.00 -0.11 -0.04 3.22 3.07 1frdA1 ARG 6 HD3 0.00 -0.03 -0.10 -0.04 3.22 3.05 1frdA1 LEU 7 H 0.02 0.87 0.37 -0.55 8.37 9.08 1frdA1 LEU 7 HA 0.02 0.25 0.98 -0.75 4.35 4.85 1frdA1 LEU 7 HB2 0.03 -0.02 0.12 -0.04 1.64 1.73 1frdA1 LEU 7 HB3 0.04 -0.04 -0.05 -0.04 1.64 1.55 1frdA1 LEU 7 HG 0.02 0.04 -0.20 -0.04 1.64 1.46 1frdA1 LEU 7 HD13 0.02 0.00 -0.07 -0.04 0.93 0.84 1frdA1 LEU 7 HD23 0.01 0.00 -0.15 -0.04 0.89 0.71 1frdA1 ILE 8 H 0.03 0.65 0.40 -0.55 8.25 8.79 1frdA1 ILE 8 HA 0.02 0.31 1.01 -0.75 4.18 4.78 1frdA1 ILE 8 HB 0.01 -0.03 0.04 -0.04 1.89 1.87 1frdA1 ILE 8 HG12 0.01 0.07 -0.27 -0.04 1.49 1.26 1frdA1 ILE 8 HG13 0.01 -0.03 -0.50 -0.04 1.21 0.65 1frdA1 ILE 8 HG23 0.00 -0.01 -0.07 -0.04 0.93 0.82 1frdA1 ILE 8 HD13 -0.00 -0.00 -0.13 -0.04 0.88 0.71 1frdA1 ASN 9 H 0.02 0.76 0.18 -0.55 8.53 8.94 1frdA1 ASN 9 HA 0.02 0.07 0.54 -0.75 4.76 4.63 1frdA1 ASN 9 HB2 0.11 0.10 -0.05 -0.04 2.88 3.00 1frdA1 ASN 9 HB3 -0.02 -0.00 0.01 -0.04 2.79 2.73 1frdA1 ASN 9 HD21 0.04 0.01 0.03 -0.04 7.03 7.07 1frdA1 ASN 9 HD22 0.13 0.33 0.07 -0.04 7.74 8.22 1frdA1 LYS 10 H -0.01 0.19 0.13 -0.55 8.42 8.19 1frdA1 LYS 10 HA -0.01 0.13 0.49 -0.75 4.32 4.17 1frdA1 LYS 10 HB2 -0.01 0.04 0.14 -0.04 1.87 2.00 1frdA1 LYS 10 HB3 -0.01 -0.04 0.18 -0.04 1.79 1.88 1frdA1 LYS 10 HG2 -0.01 0.02 -0.01 -0.04 1.46 1.42 1frdA1 LYS 10 HG3 -0.01 0.04 -0.27 -0.04 1.46 1.17 1frdA1 LYS 10 HD2 -0.01 -0.01 0.06 -0.04 1.69 1.70 1frdA1 LYS 10 HD3 -0.01 0.01 0.02 -0.04 1.68 1.66 1frdA1 LYS 10 HE2 -0.01 0.00 -0.02 -0.04 2.99 2.93 1frdA1 LYS 10 HE3 -0.01 0.02 -0.02 -0.04 2.99 2.94 1frdA1 LYS 11 H -0.02 0.11 -0.00 -0.55 8.42 7.95 1frdA1 LYS 11 HA -0.02 0.09 0.35 -0.75 4.32 3.98 1frdA1 LYS 11 HB2 -0.06 -0.01 0.03 -0.04 1.87 1.78 1frdA1 LYS 11 HB3 -0.03 0.06 0.03 -0.04 1.79 1.80 1frdA1 LYS 11 HG2 0.00 0.03 0.07 -0.04 1.46 1.51 1frdA1 LYS 11 HG3 0.01 -0.08 0.10 -0.04 1.46 1.44 1frdA1 LYS 11 HD2 0.04 0.01 0.02 -0.04 1.69 1.72 1frdA1 LYS 11 HD3 0.07 0.02 0.03 -0.04 1.68 1.76 1frdA1 LYS 11 HE2 0.03 0.02 0.01 -0.04 2.99 3.00 1frdA1 LYS 11 HE3 -0.00 0.01 0.00 -0.04 2.99 2.96 1frdA1 GLN 12 H -0.10 0.03 -0.49 -0.55 8.47 7.36 1frdA1 GLN 12 HA -0.07 0.15 0.65 -0.75 4.36 4.34 1frdA1 GLN 12 HB2 -0.13 0.02 -0.08 -0.04 2.15 1.92 1frdA1 GLN 12 HB3 -0.10 0.05 0.04 -0.04 2.02 1.96 1frdA1 GLN 12 HG2 -0.38 -0.14 -0.08 -0.04 2.40 1.76 1frdA1 GLN 12 HG3 -1.19 -0.00 -0.05 -0.04 2.39 1.11 1frdA1 GLN 12 HE21 -0.09 0.02 -0.07 -0.04 6.97 6.79 1frdA1 GLN 12 HE22 -0.20 -0.07 -0.11 -0.04 7.69 7.28 1frdA1 ASP 13 H -0.03 0.47 -0.41 -0.55 8.40 7.87 1frdA1 ASP 13 HA -0.01 -0.00 0.38 -0.75 4.63 4.25 1frdA1 ASP 13 HB2 -0.01 -0.01 -0.19 -0.04 2.71 2.46 1frdA1 ASP 13 HB3 -0.00 0.13 0.28 -0.04 2.70 3.06 1frdA1 ILE 14 H -0.01 0.64 0.09 -0.55 8.25 8.42 1frdA1 ILE 14 HA 0.01 0.30 1.09 -0.75 4.18 4.83 1frdA1 ILE 14 HB 0.03 -0.20 0.02 -0.04 1.89 1.70 1frdA1 ILE 14 HG12 0.05 0.05 -0.15 -0.04 1.49 1.40 1frdA1 ILE 14 HG13 0.00 0.15 -0.69 -0.04 1.21 0.63 1frdA1 ILE 14 HG23 0.05 0.04 -0.22 -0.04 0.93 0.75 1frdA1 ILE 14 HD13 0.08 -0.04 -0.13 -0.04 0.88 0.75 1frdA1 ASP 15 H 0.01 0.20 -0.05 -0.55 8.40 8.02 1frdA1 ASP 15 HA 0.01 0.21 0.67 -0.75 4.63 4.77 1frdA1 ASP 15 HB2 0.00 0.01 -0.02 -0.04 2.71 2.67 1frdA1 ASP 15 HB3 0.01 -0.00 0.07 -0.04 2.70 2.74 1frdA1 THR 16 H 0.02 0.42 0.27 -0.55 8.28 8.44 1frdA1 THR 16 HA 0.01 0.19 1.12 -0.75 4.39 4.96 1frdA1 THR 16 HB 0.02 -0.02 0.05 -0.04 4.32 4.34 1frdA1 THR 16 HG23 0.01 0.02 -0.12 -0.04 1.22 1.09 1frdA1 THR 17 H 0.01 0.20 0.22 -0.55 8.28 8.17 1frdA1 THR 17 HA 0.02 0.27 0.87 -0.75 4.39 4.80 1frdA1 THR 17 HB 0.01 0.00 0.05 -0.04 4.32 4.35 1frdA1 THR 17 HG23 0.02 0.00 -0.23 -0.04 1.22 0.97 1frdA1 ILE 18 H 0.02 0.54 0.37 -0.55 8.25 8.64 1frdA1 ILE 18 HA 0.02 0.20 0.95 -0.75 4.18 4.59 1frdA1 ILE 18 HB 0.02 0.04 0.01 -0.04 1.89 1.91 1frdA1 ILE 18 HG12 0.02 0.15 0.11 -0.04 1.49 1.73 1frdA1 ILE 18 HG13 0.02 -0.08 -0.22 -0.04 1.21 0.89 1frdA1 ILE 18 HG23 0.01 0.01 -0.18 -0.04 0.93 0.73 1frdA1 ILE 18 HD13 0.01 -0.00 -0.23 -0.04 0.88 0.62 1frdA1 GLU 19 H 0.01 0.23 0.15 -0.55 8.60 8.45 1frdA1 GLU 19 HA 0.03 0.22 1.02 -0.75 4.29 4.81 1frdA1 GLU 19 HB2 0.01 -0.02 -0.04 -0.04 2.09 2.00 1frdA1 GLU 19 HB3 0.01 0.00 0.12 -0.04 1.99 2.07 1frdA1 GLU 19 HG2 -0.01 -0.02 -0.32 -0.04 2.34 1.95 1frdA1 GLU 19 HG3 0.00 0.04 -0.20 -0.04 2.34 2.14 1frdA1 ILE 20 H 0.05 0.70 0.32 -0.55 8.25 8.77 1frdA1 ILE 20 HA 0.02 0.19 1.06 -0.75 4.18 4.70 1frdA1 ILE 20 HB 0.04 -0.00 0.07 -0.04 1.89 1.95 1frdA1 ILE 20 HG12 0.07 -0.00 -0.03 -0.04 1.49 1.49 1frdA1 ILE 20 HG13 0.09 0.14 -0.28 -0.04 1.21 1.13 1frdA1 ILE 20 HG23 0.02 -0.02 -0.27 -0.04 0.93 0.62 1frdA1 ILE 20 HD13 0.03 -0.01 -0.16 -0.04 0.88 0.70 1frdA1 ASP 21 H 0.02 0.11 0.17 -0.55 8.40 8.15 1frdA1 ASP 21 HA -0.02 0.16 0.53 -0.75 4.63 4.54 1frdA1 ASP 21 HB2 0.01 0.03 0.12 -0.04 2.71 2.82 1frdA1 ASP 21 HB3 0.04 -0.08 0.04 -0.04 2.70 2.66 1frdA1 GLU 22 H 0.01 0.70 0.36 -0.55 8.60 9.12 1frdA1 GLU 22 HA 0.21 0.15 0.56 -0.75 4.29 4.46 1frdA1 GLU 22 HB2 0.25 0.11 0.16 -0.04 2.09 2.57 1frdA1 GLU 22 HB3 0.21 0.04 0.06 -0.04 1.99 2.26 1frdA1 GLU 22 HG2 0.03 0.09 0.12 -0.04 2.34 2.53 1frdA1 GLU 22 HG3 0.05 -0.08 -0.24 -0.04 2.34 2.03 1frdA1 GLU 23 H 0.06 0.02 -0.34 -0.55 8.60 7.80 1frdA1 GLU 23 HA 0.00 0.19 0.71 -0.75 4.29 4.44 1frdA1 GLU 23 HB2 0.03 -0.03 0.02 -0.04 2.09 2.06 1frdA1 GLU 23 HB3 0.02 -0.01 0.11 -0.04 1.99 2.06 1frdA1 GLU 23 HG2 -0.05 0.04 -0.07 -0.04 2.34 2.22 1frdA1 GLU 23 HG3 0.00 -0.01 -0.11 -0.04 2.34 2.17 1frdA1 THR 24 H 0.16 0.46 -0.41 -0.55 8.28 7.95 1frdA1 THR 24 HA 0.13 0.11 0.84 -0.75 4.39 4.72 1frdA1 THR 24 HB 0.07 0.14 0.10 -0.04 4.32 4.58 1frdA1 THR 24 HG23 0.02 0.04 -0.10 -0.04 1.22 1.13 1frdA1 THR 25 H -0.05 0.07 0.09 -0.55 8.28 7.85 1frdA1 THR 25 HA -0.56 0.30 0.43 -0.75 4.39 3.80 1frdA1 THR 25 HB -0.36 0.04 0.05 -0.04 4.32 4.02 1frdA1 THR 25 HG23 -0.53 0.09 -0.08 -0.04 1.22 0.66 1frdA1 ILE 26 H -0.19 0.65 0.33 -0.55 8.25 8.49 1frdA1 ILE 26 HA -0.05 0.10 0.36 -0.75 4.18 3.84 1frdA1 ILE 26 HB -0.08 -0.05 0.13 -0.04 1.89 1.85 1frdA1 ILE 26 HG12 -0.08 0.31 -0.02 -0.04 1.49 1.65 1frdA1 ILE 26 HG13 -0.04 -0.07 -0.14 -0.04 1.21 0.92 1frdA1 ILE 26 HG23 -0.03 -0.01 -0.15 -0.04 0.93 0.71 1frdA1 ILE 26 HD13 -0.00 0.01 -0.12 -0.04 0.88 0.72 1frdA1 LEU 27 H -0.16 0.40 -0.11 -0.55 8.37 7.96 1frdA1 LEU 27 HA -0.09 0.09 0.40 -0.75 4.35 3.99 1frdA1 LEU 27 HB2 -0.19 -0.09 -0.24 -0.04 1.64 1.08 1frdA1 LEU 27 HB3 -0.27 -0.00 -0.04 -0.04 1.64 1.29 1frdA1 LEU 27 HG -0.27 0.05 -0.33 -0.04 1.64 1.05 1frdA1 LEU 27 HD13 -0.08 0.03 -0.10 -0.04 0.93 0.74 1frdA1 LEU 27 HD23 -0.80 -0.02 -0.08 -0.04 0.89 -0.05 1frdA1 ASP 28 H -0.11 0.09 -0.26 -0.55 8.40 7.57 1frdA1 ASP 28 HA -0.06 0.07 0.37 -0.75 4.63 4.26 1frdA1 ASP 28 HB2 -0.02 -0.01 0.07 -0.04 2.71 2.71 1frdA1 ASP 28 HB3 -0.01 0.03 0.01 -0.04 2.70 2.70 1frdA1 GLY 29 H -0.04 0.60 -0.27 -0.55 8.43 8.17 1frdA1 GLY 29 HA2 -0.00 0.01 0.36 -0.51 4.01 3.86 1frdA1 GLY 29 HA3 -0.00 0.09 0.19 -0.51 4.01 3.78 1frdA1 ALA 30 H -0.03 0.56 -0.15 -0.55 8.40 8.24 1frdA1 ALA 30 HA 0.00 0.01 0.40 -0.75 4.34 4.00 1frdA1 ALA 30 HB3 -0.01 0.01 0.10 -0.04 1.41 1.47 1frdA1 GLU 31 H -0.02 0.53 -0.21 -0.55 8.60 8.35 1frdA1 GLU 31 HA 0.02 0.08 0.32 -0.75 4.29 3.96 1frdA1 GLU 31 HB2 -0.02 0.07 0.16 -0.04 2.09 2.26 1frdA1 GLU 31 HB3 0.01 -0.05 -0.04 -0.04 1.99 1.87 1frdA1 GLU 31 HG2 -0.02 0.08 0.06 -0.04 2.34 2.41 1frdA1 GLU 31 HG3 -0.04 -0.08 -0.02 -0.04 2.34 2.16 1frdA1 GLU 32 H -0.00 0.54 -0.16 -0.55 8.60 8.44 1frdA1 GLU 32 HA 0.01 0.03 0.47 -0.75 4.29 4.05 1frdA1 GLU 32 HB2 0.00 0.09 0.10 -0.04 2.09 2.24 1frdA1 GLU 32 HB3 0.01 -0.06 0.11 -0.04 1.99 2.01 1frdA1 GLU 32 HG2 0.00 -0.05 0.03 -0.04 2.34 2.28 1frdA1 GLU 32 HG3 -0.00 0.32 0.10 -0.04 2.34 2.72 1frdA1 ASN 33 H 0.01 0.39 -0.68 -0.55 8.53 7.70 1frdA1 ASN 33 HA 0.01 0.12 0.81 -0.75 4.76 4.95 1frdA1 ASN 33 HB2 0.01 0.12 0.13 -0.04 2.88 3.09 1frdA1 ASN 33 HB3 0.01 -0.07 0.15 -0.04 2.79 2.85 1frdA1 ASN 33 HD21 0.01 -0.04 -0.04 -0.04 7.03 6.92 1frdA1 ASN 33 HD22 0.01 0.41 -0.02 -0.04 7.74 8.10 1frdA1 GLY 34 H 0.02 0.40 -0.29 -0.55 8.43 8.01 1frdA1 GLY 34 HA2 0.02 -0.01 0.29 -0.51 4.01 3.80 1frdA1 GLY 34 HA3 0.02 0.06 0.48 -0.51 4.01 4.06 1frdA1 ILE 35 H 0.02 0.63 -0.19 -0.55 8.25 8.16 1frdA1 ILE 35 HA 0.04 0.13 0.84 -0.75 4.18 4.44 1frdA1 ILE 35 HB 0.02 -0.03 0.06 -0.04 1.89 1.91 1frdA1 ILE 35 HG12 0.03 0.01 -0.14 -0.04 1.49 1.35 1frdA1 ILE 35 HG13 0.02 0.15 -0.35 -0.04 1.21 0.99 1frdA1 ILE 35 HG23 0.05 -0.03 -0.22 -0.04 0.93 0.69 1frdA1 ILE 35 HD13 0.02 -0.03 -0.07 -0.04 0.88 0.76 1frdA1 GLU 36 H 0.05 0.23 0.05 -0.55 8.60 8.38 1frdA1 GLU 36 HA 0.06 0.08 0.64 -0.75 4.29 4.32 1frdA1 GLU 36 HB2 0.05 0.03 0.01 -0.04 2.09 2.14 1frdA1 GLU 36 HB3 0.06 -0.00 0.14 -0.04 1.99 2.15 1frdA1 GLU 36 HG2 0.07 0.08 -0.28 -0.04 2.34 2.17 1frdA1 GLU 36 HG3 0.07 -0.01 -0.05 -0.04 2.34 2.32 1frdA1 LEU 37 H 0.05 0.22 0.17 -0.55 8.37 8.27 1frdA1 LEU 37 HA -0.10 0.14 0.73 -0.75 4.35 4.37 1frdA1 LEU 37 HB2 -0.02 -0.04 0.02 -0.04 1.64 1.56 1frdA1 LEU 37 HB3 -0.11 0.01 0.05 -0.04 1.64 1.54 1frdA1 LEU 37 HG 0.00 0.12 -0.19 -0.04 1.64 1.53 1frdA1 LEU 37 HD13 -0.03 -0.02 -0.08 -0.04 0.93 0.75 1frdA1 LEU 37 HD23 -0.02 0.01 -0.13 -0.04 0.89 0.72 1frdA1 PRO 38 HA -0.03 0.12 0.44 -0.51 4.44 4.46 1frdA1 PRO 38 HB2 -0.07 0.03 -0.05 -0.04 2.28 2.14 1frdA1 PRO 38 HB3 -0.06 0.03 0.11 -0.04 2.02 2.06 1frdA1 PRO 38 HG2 -0.17 0.09 0.19 -0.04 2.03 2.10 1frdA1 PRO 38 HG3 -0.24 0.00 0.15 -0.04 2.03 1.91 1frdA1 PRO 38 HD2 -0.41 0.01 0.23 -0.04 3.68 3.47 1frdA1 PRO 38 HD3 -0.73 0.18 0.22 -0.04 3.65 3.29 1frdA1 PHE 39 H -0.17 0.41 0.21 -0.55 8.34 8.24 1frdA1 PHE 39 HA -0.10 -0.14 0.26 -0.75 4.62 3.89 1frdA1 PHE 39 HB2 -0.14 -0.29 0.06 -0.04 3.15 2.74 1frdA1 PHE 39 HB3 -0.13 0.23 -0.14 -0.04 3.06 2.97 1frdA1 PHE 39 HD2 -0.01 0.02 -0.29 -0.04 7.28 6.96 1frdA1 PHE 39 HE2 0.07 0.06 -0.09 -0.04 7.38 7.37 1frdA1 PHE 39 HZ 0.06 0.03 -0.06 -0.04 7.32 7.30 1frdA1 SER 40 H 0.13 -0.17 0.05 -0.55 8.46 7.93 1frdA1 SER 40 HA -0.17 0.33 0.84 -0.75 4.49 4.73 1frdA1 SER 40 HB2 -0.08 0.00 -0.09 -0.04 3.95 3.74 1frdA1 SER 40 HB3 -0.04 -0.34 0.20 -0.04 3.93 3.72 1frdA1 CYS 41 H 0.03 -0.03 0.16 -0.55 8.50 8.11 1frdA1 CYS 41 HA 0.08 0.31 0.51 -0.75 4.58 4.73 1frdA1 CYS 41 HB2 0.04 0.20 0.06 -0.04 2.97 3.22 1frdA1 CYS 41 HB3 0.00 0.06 0.08 -0.04 2.97 3.07 1frdA1 HIS 42 H 0.14 -0.14 -0.06 -0.55 8.41 7.81 1frdA1 HIS 42 HA -0.01 -0.07 0.27 -0.75 4.63 4.07 1frdA1 HIS 42 HB2 0.15 0.03 -0.35 -0.04 3.26 3.06 1frdA1 HIS 42 HB3 0.03 0.21 0.11 -0.04 3.20 3.50 1frdA1 HIS 42 HD2 -0.78 0.04 -0.06 -0.04 6.97 6.12 1frdA1 HIS 42 HE1 -0.13 0.06 0.08 -0.04 7.75 7.71 1frdA1 SER 43 H 0.07 -0.29 -0.41 -0.55 8.46 7.28 1frdA1 SER 43 HA 0.09 0.38 0.94 -0.75 4.49 5.15 1frdA1 SER 43 HB2 0.05 -0.20 -0.10 -0.04 3.95 3.66 1frdA1 SER 43 HB3 0.05 0.07 0.11 -0.04 3.93 4.13 1frdA1 GLY 44 H 0.02 -0.13 0.00 -0.55 8.43 7.78 1frdA1 GLY 44 HA2 0.03 -0.06 0.34 -0.51 4.01 3.81 1frdA1 GLY 44 HA3 0.05 0.38 0.58 -0.51 4.01 4.51 1frdA1 SER 45 H 0.03 -0.02 -0.17 -0.55 8.46 7.75 1frdA1 SER 45 HA 0.14 0.25 1.00 -0.75 4.49 5.12 1frdA1 SER 45 HB2 0.07 0.06 0.17 -0.04 3.95 4.21 1frdA1 SER 45 HB3 0.06 0.14 -0.05 -0.04 3.93 4.04 1frdA1 CYS 46 H -0.10 0.02 -0.05 -0.55 8.50 7.81 1frdA1 CYS 46 HA -0.53 0.39 0.86 -0.75 4.58 4.53 1frdA1 CYS 46 HB2 -0.23 0.07 0.20 -0.04 2.97 2.97 1frdA1 CYS 46 HB3 -0.12 0.14 -0.10 -0.04 2.97 2.85 1frdA1 SER 47 H -0.50 0.25 0.14 -0.55 8.46 7.80 1frdA1 SER 47 HA -0.36 0.19 0.78 -0.75 4.49 4.35 1frdA1 SER 47 HB2 -0.17 0.09 0.10 -0.04 3.95 3.93 1frdA1 SER 47 HB3 -0.54 0.07 0.03 -0.04 3.93 3.45 1frdA1 SER 48 H -0.18 -0.02 -0.11 -0.55 8.46 7.60 1frdA1 SER 48 HA -0.10 0.19 0.34 -0.75 4.49 4.17 1frdA1 SER 48 HB2 -0.10 0.07 0.04 -0.04 3.95 3.92 1frdA1 SER 48 HB3 -0.06 -0.26 0.01 -0.04 3.93 3.58 1frdA1 CYS 49 H -0.06 -0.07 -0.23 -0.55 8.50 7.59 1frdA1 CYS 49 HA -0.05 0.44 0.73 -0.75 4.58 4.95 1frdA1 CYS 49 HB2 -0.07 0.07 0.17 -0.04 2.97 3.10 1frdA1 CYS 49 HB3 -0.01 -0.09 0.13 -0.04 2.97 2.95 1frdA1 VAL 50 H -0.04 0.36 -0.37 -0.55 8.24 7.65 1frdA1 VAL 50 HA 0.04 0.11 0.56 -0.75 4.13 4.09 1frdA1 VAL 50 HB 0.01 -0.09 0.04 -0.04 2.12 2.04 1frdA1 VAL 50 HG13 0.01 0.02 -0.20 -0.04 0.97 0.77 1frdA1 VAL 50 HG23 0.16 0.04 -0.10 -0.04 0.95 1.01 1frdA1 GLY 51 H 0.12 0.53 0.43 -0.55 8.43 8.96 1frdA1 GLY 51 HA2 0.11 0.12 0.84 -0.51 4.01 4.57 1frdA1 GLY 51 HA3 0.05 0.01 0.37 -0.51 4.01 3.94 1frdA1 LYS 52 H 0.03 0.58 0.31 -0.55 8.42 8.79 1frdA1 LYS 52 HA -0.13 0.28 0.89 -0.75 4.32 4.60 1frdA1 LYS 52 HB2 -0.15 -0.04 -0.17 -0.04 1.87 1.46 1frdA1 LYS 52 HB3 -0.10 -0.10 0.09 -0.04 1.79 1.64 1frdA1 LYS 52 HG2 -0.25 0.04 -0.24 -0.04 1.46 0.97 1frdA1 LYS 52 HG3 -0.53 0.05 -0.23 -0.04 1.46 0.71 1frdA1 LYS 52 HD2 -1.35 -0.07 -0.13 -0.04 1.69 0.11 1frdA1 LYS 52 HD3 -0.28 -0.08 -0.08 -0.04 1.68 1.21 1frdA1 LYS 52 HE2 -0.60 0.15 -0.02 -0.04 2.99 2.48 1frdA1 LYS 52 HE3 -0.26 -0.09 -0.02 -0.04 2.99 2.58 1frdA1 VAL 53 H -0.08 0.91 0.24 -0.55 8.24 8.75 1frdA1 VAL 53 HA -0.03 0.02 0.67 -0.75 4.13 4.04 1frdA1 VAL 53 HB -0.05 0.05 0.17 -0.04 2.12 2.26 1frdA1 VAL 53 HG13 -0.03 0.00 -0.27 -0.04 0.97 0.63 1frdA1 VAL 53 HG23 -0.01 -0.02 -0.14 -0.04 0.95 0.74 1frdA1 VAL 54 H -0.04 0.47 0.46 -0.55 8.24 8.59 1frdA1 VAL 54 HA -0.06 0.09 0.60 -0.75 4.13 4.01 1frdA1 VAL 54 HB -0.03 0.01 0.01 -0.04 2.12 2.07 1frdA1 VAL 54 HG13 -0.03 -0.01 -0.13 -0.04 0.97 0.75 1frdA1 VAL 54 HG23 -0.04 0.01 -0.03 -0.04 0.95 0.84 1frdA1 GLU 55 H -0.03 0.40 0.27 -0.55 8.60 8.69 1frdA1 GLU 55 HA -0.03 0.12 0.56 -0.75 4.29 4.18 1frdA1 GLU 55 HB2 -0.02 0.13 -0.10 -0.04 2.09 2.06 1frdA1 GLU 55 HB3 -0.02 -0.11 -0.00 -0.04 1.99 1.82 1frdA1 GLU 55 HG2 -0.02 0.02 -0.18 -0.04 2.34 2.11 1frdA1 GLU 55 HG3 -0.02 -0.02 0.09 -0.04 2.34 2.35 1frdA1 GLY 56 H -0.03 0.12 0.12 -0.55 8.43 8.09 1frdA1 GLY 56 HA2 -0.05 0.02 0.36 -0.51 4.01 3.83 1frdA1 GLY 56 HA3 -0.05 0.25 0.81 -0.51 4.01 4.51 1frdA1 GLU 57 H -0.09 0.17 0.09 -0.55 8.60 8.23 1frdA1 GLU 57 HA -0.04 0.21 0.90 -0.75 4.29 4.61 1frdA1 GLU 57 HB2 -0.09 -0.02 -0.03 -0.04 2.09 1.91 1frdA1 GLU 57 HB3 -0.04 0.08 -0.03 -0.04 1.99 1.95 1frdA1 GLU 57 HG2 -0.04 -0.11 -0.26 -0.04 2.34 1.89 1frdA1 GLU 57 HG3 -0.04 0.02 -0.05 -0.04 2.34 2.24 1frdA1 VAL 58 H -0.02 0.25 0.16 -0.55 8.24 8.08 1frdA1 VAL 58 HA -0.01 0.18 0.94 -0.75 4.13 4.48 1frdA1 VAL 58 HB 0.02 0.00 -0.06 -0.04 2.12 2.04 1frdA1 VAL 58 HG13 -0.02 -0.01 -0.39 -0.04 0.97 0.51 1frdA1 VAL 58 HG23 0.01 -0.02 -0.24 -0.04 0.95 0.66 1frdA1 ASP 59 H 0.09 0.66 0.29 -0.55 8.40 8.89 1frdA1 ASP 59 HA 0.05 0.15 0.94 -0.75 4.63 5.01 1frdA1 ASP 59 HB2 0.04 0.07 -0.02 -0.04 2.71 2.76 1frdA1 ASP 59 HB3 0.13 0.09 0.14 -0.04 2.70 3.01 1frdA1 GLN 60 H 0.06 0.23 0.05 -0.55 8.47 8.26 1frdA1 GLN 60 HA 0.10 0.49 1.03 -0.75 4.36 5.23 1frdA1 GLN 60 HB2 0.05 -0.09 0.13 -0.04 2.15 2.20 1frdA1 GLN 60 HB3 0.04 -0.01 -0.15 -0.04 2.02 1.86 1frdA1 GLN 60 HG2 0.04 0.05 -0.11 -0.04 2.40 2.34 1frdA1 GLN 60 HG3 0.05 0.04 -0.09 -0.04 2.39 2.35 1frdA1 GLN 60 HE21 0.07 0.40 0.16 -0.04 6.97 7.56 1frdA1 GLN 60 HE22 0.04 0.05 -0.05 -0.04 7.69 7.69 1frdA1 SER 61 H 0.07 0.13 -0.02 -0.55 8.46 8.10 1frdA1 SER 61 HA 0.04 0.13 0.49 -0.75 4.49 4.39 1frdA1 SER 61 HB2 0.03 0.07 0.12 -0.04 3.95 4.12 1frdA1 SER 61 HB3 0.03 -0.02 0.13 -0.04 3.93 4.03 1frdA1 ASP 62 H 0.10 0.08 -0.35 -0.55 8.40 7.68 1frdA1 ASP 62 HA 0.05 0.14 0.53 -0.75 4.63 4.60 1frdA1 ASP 62 HB2 0.12 0.00 -0.01 -0.04 2.71 2.77 1frdA1 ASP 62 HB3 0.07 0.01 0.11 -0.04 2.70 2.85 1frdA1 GLN 63 H 0.06 0.45 -0.39 -0.55 8.47 8.04 1frdA1 GLN 63 HA 0.06 -0.00 0.60 -0.75 4.36 4.26 1frdA1 GLN 63 HB2 0.07 -0.23 0.16 -0.04 2.15 2.11 1frdA1 GLN 63 HB3 0.05 0.01 0.13 -0.04 2.02 2.17 1frdA1 GLN 63 HG2 0.05 -0.02 -0.02 -0.04 2.40 2.37 1frdA1 GLN 63 HG3 0.05 0.10 -0.11 -0.04 2.39 2.39 1frdA1 GLN 63 HE21 0.02 0.46 -0.28 -0.04 6.97 7.12 1frdA1 GLN 63 HE22 0.03 0.01 -0.24 -0.04 7.69 7.45 1frdA1 ILE 64 H 0.10 0.14 0.38 -0.55 8.25 8.31 1frdA1 ILE 64 HA 0.04 0.27 0.96 -0.75 4.18 4.71 1frdA1 ILE 64 HB 0.09 0.08 0.08 -0.04 1.89 2.10 1frdA1 ILE 64 HG12 0.04 -0.01 -0.08 -0.04 1.49 1.40 1frdA1 ILE 64 HG13 0.05 0.13 -0.71 -0.04 1.21 0.64 1frdA1 ILE 64 HG23 0.07 -0.02 -0.16 -0.04 0.93 0.77 1frdA1 ILE 64 HD13 0.05 -0.03 -0.11 -0.04 0.88 0.76 1frdA1 PHE 65 H 0.21 0.21 0.33 -0.55 8.34 8.53 1frdA1 PHE 65 HA -0.00 0.13 0.44 -0.75 4.62 4.44 1frdA1 PHE 65 HB2 -0.00 -0.10 -0.11 -0.04 3.15 2.90 1frdA1 PHE 65 HB3 -0.01 -0.08 0.00 -0.04 3.06 2.94 1frdA1 PHE 65 HD2 -0.02 0.04 -0.21 -0.04 7.28 7.04 1frdA1 PHE 65 HE2 -0.05 0.03 -0.09 -0.04 7.38 7.23 1frdA1 PHE 65 HZ -0.04 0.04 -0.07 -0.04 7.32 7.21 1frdA1 LEU 66 H 0.13 -0.04 -0.11 -0.55 8.37 7.81 1frdA1 LEU 66 HA -0.17 0.06 0.45 -0.75 4.35 3.93 1frdA1 LEU 66 HB2 0.06 0.03 -0.11 -0.04 1.64 1.58 1frdA1 LEU 66 HB3 0.04 0.03 -0.05 -0.04 1.64 1.62 1frdA1 LEU 66 HG 0.19 -0.12 -0.05 -0.04 1.64 1.61 1frdA1 LEU 66 HD13 0.14 -0.00 -0.32 -0.04 0.93 0.71 1frdA1 LEU 66 HD23 0.14 0.01 -0.14 -0.04 0.89 0.86 1frdA1 ASP 67 H -0.09 0.04 0.16 -0.55 8.40 7.97 1frdA1 ASP 67 HA -0.05 0.34 0.86 -0.75 4.63 5.03 1frdA1 ASP 67 HB2 -0.05 -0.04 0.18 -0.04 2.71 2.76 1frdA1 ASP 67 HB3 -0.11 0.16 0.06 -0.04 2.70 2.77 1frdA1 ASP 68 H -0.01 0.22 0.15 -0.55 8.40 8.21 1frdA1 ASP 68 HA 0.01 0.13 0.31 -0.75 4.63 4.33 1frdA1 ASP 68 HB2 0.00 -0.01 0.06 -0.04 2.71 2.72 1frdA1 ASP 68 HB3 0.01 0.06 0.03 -0.04 2.70 2.75 1frdA1 GLU 69 H 0.00 0.09 -0.10 -0.55 8.60 8.04 1frdA1 GLU 69 HA 0.03 0.15 0.43 -0.75 4.29 4.14 1frdA1 GLU 69 HB2 0.02 0.06 0.08 -0.04 2.09 2.20 1frdA1 GLU 69 HB3 0.01 -0.05 0.09 -0.04 1.99 2.00 1frdA1 GLU 69 HG2 0.03 -0.00 -0.22 -0.04 2.34 2.11 1frdA1 GLU 69 HG3 0.06 -0.00 -0.49 -0.04 2.34 1.87 1frdA1 GLN 70 H 0.03 0.05 -0.25 -0.55 8.47 7.75 1frdA1 GLN 70 HA 0.21 0.10 0.40 -0.75 4.36 4.32 1frdA1 GLN 70 HB2 0.03 0.01 0.13 -0.04 2.15 2.28 1frdA1 GLN 70 HB3 0.08 0.00 -0.04 -0.04 2.02 2.02 1frdA1 GLN 70 HG2 -0.07 0.09 0.02 -0.04 2.40 2.40 1frdA1 GLN 70 HG3 -0.01 -0.07 0.02 -0.04 2.39 2.30 1frdA1 GLN 70 HE21 -0.13 -0.01 -0.06 -0.04 6.97 6.73 1frdA1 GLN 70 HE22 -0.11 0.29 -0.06 -0.04 7.69 7.76 1frdA1 MET 71 H 0.07 0.51 -0.18 -0.55 8.47 8.33 1frdA1 MET 71 HA 0.11 0.23 0.44 -0.75 4.52 4.55 1frdA1 MET 71 HB2 0.04 0.03 0.04 -0.04 2.15 2.22 1frdA1 MET 71 HB3 0.04 -0.01 -0.04 -0.04 2.03 1.99 1frdA1 MET 71 HG2 0.08 0.06 -0.07 -0.04 2.63 2.66 1frdA1 MET 71 HG3 0.06 0.05 -0.19 -0.04 2.56 2.44 1frdA1 MET 71 HE3 0.02 0.01 -0.33 -0.04 2.10 1.76 1frdA1 GLY 72 H 0.05 0.41 -0.30 -0.55 8.43 8.05 1frdA1 GLY 72 HA2 0.02 0.01 0.42 -0.51 4.01 3.95 1frdA1 GLY 72 HA3 0.03 0.02 0.33 -0.51 4.01 3.87 1frdA1 LYS 73 H 0.08 0.32 -0.29 -0.55 8.42 7.98 1frdA1 LYS 73 HA -0.02 0.10 0.58 -0.75 4.32 4.23 1frdA1 LYS 73 HB2 0.15 0.05 0.10 -0.04 1.87 2.13 1frdA1 LYS 73 HB3 -0.05 -0.04 0.16 -0.04 1.79 1.82 1frdA1 LYS 73 HG2 0.04 -0.02 0.02 -0.04 1.46 1.47 1frdA1 LYS 73 HG3 0.10 0.15 0.06 -0.04 1.46 1.72 1frdA1 LYS 73 HD2 0.27 -0.01 0.03 -0.04 1.69 1.94 1frdA1 LYS 73 HD3 0.09 -0.01 0.02 -0.04 1.68 1.74 1frdA1 LYS 73 HE2 0.10 -0.01 -0.08 -0.04 2.99 2.96 1frdA1 LYS 73 HE3 0.14 -0.02 -0.02 -0.04 2.99 3.05 1frdA1 GLY 74 H -0.01 0.44 -0.61 -0.55 8.43 7.71 1frdA1 GLY 74 HA2 -0.05 0.04 0.29 -0.51 4.01 3.77 1frdA1 GLY 74 HA3 -0.15 0.21 0.70 -0.51 4.01 4.26 1frdA1 PHE 75 H 0.06 0.38 -0.02 -0.55 8.34 8.20 1frdA1 PHE 75 HA 0.03 0.23 0.69 -0.75 4.62 4.81 1frdA1 PHE 75 HB2 0.04 -0.04 -0.11 -0.04 3.15 3.00 1frdA1 PHE 75 HB3 0.05 -0.11 -0.06 -0.04 3.06 2.90 1frdA1 PHE 75 HD2 0.05 0.11 -0.02 -0.04 7.28 7.37 1frdA1 PHE 75 HE2 0.08 -0.01 -0.10 -0.04 7.38 7.30 1frdA1 PHE 75 HZ 0.09 0.07 -0.10 -0.04 7.32 7.34 1frdA1 ALA 76 H 0.19 0.53 0.28 -0.55 8.40 8.86 1frdA1 ALA 76 HA 0.09 0.10 0.57 -0.75 4.34 4.34 1frdA1 ALA 76 HB3 0.03 0.03 -0.22 -0.04 1.41 1.21 1frdA1 LEU 77 H 0.05 0.25 0.00 -0.55 8.37 8.12 1frdA1 LEU 77 HA 0.01 0.06 0.50 -0.75 4.35 4.17 1frdA1 LEU 77 HB2 0.03 0.07 0.16 -0.04 1.64 1.86 1frdA1 LEU 77 HB3 -0.00 -0.14 0.04 -0.04 1.64 1.49 1frdA1 LEU 77 HG 0.10 0.05 -0.04 -0.04 1.64 1.71 1frdA1 LEU 77 HD13 0.13 -0.04 0.05 -0.04 0.93 1.03 1frdA1 LEU 77 HD23 0.04 0.01 -0.08 -0.04 0.89 0.82 1frdA1 LEU 78 H -0.03 0.49 0.01 -0.55 8.37 8.29 1frdA1 LEU 78 HA -0.08 0.08 0.31 -0.75 4.35 3.91 1frdA1 LEU 78 HB2 -0.08 0.13 0.08 -0.04 1.64 1.73 1frdA1 LEU 78 HB3 -0.08 -0.09 0.02 -0.04 1.64 1.45 1frdA1 LEU 78 HG -0.01 0.16 0.07 -0.04 1.64 1.82 1frdA1 LEU 78 HD13 -0.03 0.01 -0.09 -0.04 0.93 0.79 1frdA1 LEU 78 HD23 -0.02 -0.03 -0.20 -0.04 0.89 0.60 1frdA1 CYS 79 H -0.13 0.02 -0.36 -0.55 8.50 7.47 1frdA1 CYS 79 HA -0.35 0.08 0.45 -0.75 4.58 4.01 1frdA1 CYS 79 HB2 -0.77 0.15 0.08 -0.04 2.97 2.39 1frdA1 CYS 79 HB3 -0.39 -0.01 0.06 -0.04 2.97 2.60 1frdA1 VAL 80 H -0.11 0.38 -0.37 -0.55 8.24 7.59 1frdA1 VAL 80 HA -0.14 0.29 0.84 -0.75 4.13 4.37 1frdA1 VAL 80 HB 0.06 -0.03 0.03 -0.04 2.12 2.15 1frdA1 VAL 80 HG13 0.03 0.01 -0.37 -0.04 0.97 0.60 1frdA1 VAL 80 HG23 0.01 -0.04 -0.13 -0.04 0.95 0.76 1frdA1 THR 81 H -0.22 0.20 -0.13 -0.55 8.28 7.58 1frdA1 THR 81 HA -0.02 0.40 1.03 -0.75 4.39 5.05 1frdA1 THR 81 HB -0.09 -0.09 0.04 -0.04 4.32 4.14 1frdA1 THR 81 HG23 -0.01 0.01 -0.32 -0.04 1.22 0.85 1frdA1 TYR 82 H 0.18 0.56 0.34 -0.55 8.29 8.81 1frdA1 TYR 82 HA 0.02 0.26 0.85 -0.75 4.56 4.93 1frdA1 TYR 82 HB2 0.02 -0.12 0.09 -0.04 3.06 3.00 1frdA1 TYR 82 HB3 0.03 0.38 0.05 -0.04 2.98 3.40 1frdA1 TYR 82 HD2 0.02 0.12 -0.34 -0.04 7.15 6.91 1frdA1 TYR 82 HE2 0.02 0.06 -0.20 -0.04 6.85 6.68 1frdA1 PRO 83 HA -0.02 0.04 0.58 -0.51 4.44 4.52 1frdA1 PRO 83 HB2 -0.01 0.06 -0.10 -0.04 2.28 2.18 1frdA1 PRO 83 HB3 0.03 -0.02 0.01 -0.04 2.02 2.00 1frdA1 PRO 83 HG2 0.29 0.02 -0.04 -0.04 2.03 2.26 1frdA1 PRO 83 HG3 0.14 0.02 -0.06 -0.04 2.03 2.08 1frdA1 PRO 83 HD2 0.22 0.24 0.22 -0.04 3.68 4.32 1frdA1 PRO 83 HD3 0.08 0.12 0.17 -0.04 3.65 3.98 1frdA1 ARG 84 H -0.17 0.70 0.42 -0.55 8.46 8.86 1frdA1 ARG 84 HA -0.14 0.17 0.75 -0.75 4.34 4.37 1frdA1 ARG 84 HB2 -0.09 -0.04 -0.32 -0.04 1.90 1.41 1frdA1 ARG 84 HB3 -0.08 -0.04 0.03 -0.04 1.80 1.68 1frdA1 ARG 84 HG2 0.00 -0.04 -0.43 -0.04 1.67 1.17 1frdA1 ARG 84 HG3 -0.01 -0.03 -0.25 -0.04 1.67 1.35 1frdA1 ARG 84 HD2 0.02 -0.04 -0.01 -0.04 3.22 3.14 1frdA1 ARG 84 HD3 0.04 0.32 -0.12 -0.04 3.22 3.42 1frdA1 SER 85 H -0.51 0.32 0.19 -0.55 8.46 7.91 1frdA1 SER 85 HA -0.85 0.11 0.51 -0.75 4.49 3.50 1frdA1 SER 85 HB2 -0.13 -0.05 0.22 -0.04 3.95 3.94 1frdA1 SER 85 HB3 -0.19 0.09 -0.13 -0.04 3.93 3.65 1frdA1 ASN 86 H -0.02 0.09 0.20 -0.55 8.53 8.25 1frdA1 ASN 86 HA 0.08 0.11 0.60 -0.75 4.76 4.79 1frdA1 ASN 86 HB2 0.03 -0.04 0.15 -0.04 2.88 2.96 1frdA1 ASN 86 HB3 0.04 0.09 0.12 -0.04 2.79 3.00 1frdA1 ASN 86 HD21 0.07 0.02 0.06 -0.04 7.03 7.15 1frdA1 ASN 86 HD22 0.05 0.02 0.06 -0.04 7.74 7.82 1frdA1 CYS 87 H 0.01 0.56 0.49 -0.55 8.50 9.01 1frdA1 CYS 87 HA -0.02 0.12 0.62 -0.75 4.58 4.55 1frdA1 CYS 87 HB2 -0.03 0.10 0.11 -0.04 2.97 3.12 1frdA1 CYS 87 HB3 -0.05 -0.06 -0.13 -0.04 2.97 2.69 1frdA1 THR 88 H -0.02 0.66 0.37 -0.55 8.28 8.74 1frdA1 THR 88 HA -0.00 0.23 1.03 -0.75 4.39 4.90 1frdA1 THR 88 HB -0.01 -0.06 0.11 -0.04 4.32 4.31 1frdA1 THR 88 HG23 -0.01 0.00 -0.11 -0.04 1.22 1.06 1frdA1 ILE 89 H 0.00 0.90 0.40 -0.55 8.25 9.00 1frdA1 ILE 89 HA -0.01 0.19 1.12 -0.75 4.18 4.72 1frdA1 ILE 89 HB 0.01 0.02 0.02 -0.04 1.89 1.89 1frdA1 ILE 89 HG12 -0.01 0.02 -0.20 -0.04 1.49 1.26 1frdA1 ILE 89 HG13 -0.01 -0.10 -0.76 -0.04 1.21 0.30 1frdA1 ILE 89 HG23 0.01 -0.02 -0.35 -0.04 0.93 0.53 1frdA1 ILE 89 HD13 -0.01 -0.01 -0.22 -0.04 0.88 0.60 1frdA1 LYS 90 H -0.00 0.69 0.39 -0.55 8.42 8.95 1frdA1 LYS 90 HA 0.04 0.17 0.91 -0.75 4.32 4.68 1frdA1 LYS 90 HB2 0.01 -0.02 0.25 -0.04 1.87 2.07 1frdA1 LYS 90 HB3 0.05 0.09 0.06 -0.04 1.79 1.95 1frdA1 LYS 90 HG2 0.00 -0.01 0.02 -0.04 1.46 1.44 1frdA1 LYS 90 HG3 -0.01 -0.06 -0.02 -0.04 1.46 1.33 1frdA1 LYS 90 HD2 -0.04 0.00 -0.02 -0.04 1.69 1.60 1frdA1 LYS 90 HD3 -0.04 0.02 0.00 -0.04 1.68 1.62 1frdA1 LYS 90 HE2 -0.02 0.02 -0.01 -0.04 2.99 2.94 1frdA1 LYS 90 HE3 -0.04 -0.04 -0.01 -0.04 2.99 2.86 1frdA1 THR 91 H 0.11 0.54 0.32 -0.55 8.28 8.70 1frdA1 THR 91 HA 0.07 0.10 0.78 -0.75 4.39 4.59 1frdA1 THR 91 HB 0.05 -0.06 0.11 -0.04 4.32 4.38 1frdA1 THR 91 HG23 0.05 0.01 -0.09 -0.04 1.22 1.15 1frdA1 HIS 92 H -0.10 0.16 0.18 -0.55 8.41 8.11 1frdA1 HIS 92 HA 0.04 0.04 0.44 -0.75 4.63 4.39 1frdA1 HIS 92 HB2 0.08 0.11 0.04 -0.04 3.26 3.45 1frdA1 HIS 92 HB3 0.04 -0.02 0.22 -0.04 3.20 3.39 1frdA1 HIS 92 HD2 0.01 -0.01 0.05 -0.04 6.97 6.98 1frdA1 HIS 92 HE1 0.02 0.07 -0.05 -0.04 7.75 7.75 1frdA1 GLN 93 H 0.14 0.43 -0.13 -0.55 8.47 8.36 1frdA1 GLN 93 HA 0.38 0.17 0.66 -0.75 4.36 4.82 1frdA1 GLN 93 HB2 0.29 -0.00 -0.38 -0.04 2.15 2.02 1frdA1 GLN 93 HB3 0.52 -0.03 -0.10 -0.04 2.02 2.38 1frdA1 GLN 93 HG2 0.19 0.05 -0.48 -0.04 2.40 2.12 1frdA1 GLN 93 HG3 0.18 -0.05 -0.23 -0.04 2.39 2.25 1frdA1 GLN 93 HE21 0.15 -0.08 -0.08 -0.04 6.97 6.91 1frdA1 GLN 93 HE22 0.22 0.43 -0.31 -0.04 7.69 7.98 1frdA1 GLU 94 H 0.01 0.11 -0.31 -0.55 8.60 7.86 1frdA1 GLU 94 HA -0.07 0.02 0.36 -0.75 4.29 3.85 1frdA1 GLU 94 HB2 -0.06 0.08 0.08 -0.04 2.09 2.15 1frdA1 GLU 94 HB3 -0.07 0.05 0.04 -0.04 1.99 1.96 1frdA1 GLU 94 HG2 -0.09 0.05 -0.22 -0.04 2.34 2.03 1frdA1 GLU 94 HG3 -0.10 -0.06 -0.05 -0.04 2.34 2.09 1frdA1 PRO 95 HA -0.21 0.08 0.35 -0.51 4.44 4.15 1frdA1 PRO 95 HB2 -1.20 0.05 -0.12 -0.04 2.28 0.97 1frdA1 PRO 95 HB3 -0.31 0.02 0.05 -0.04 2.02 1.73 1frdA1 PRO 95 HG2 -0.37 0.08 0.02 -0.04 2.03 1.72 1frdA1 PRO 95 HG3 -0.20 0.01 0.02 -0.04 2.03 1.82 1frdA1 PRO 95 HD2 -0.31 0.20 -0.22 -0.04 3.68 3.31 1frdA1 PRO 95 HD3 -0.13 0.03 0.00 -0.04 3.65 3.51 1frdA1 TYR 96 H -0.50 0.26 -0.44 -0.55 8.29 7.06 1frdA1 TYR 96 HA 0.04 0.10 0.51 -0.75 4.56 4.47 1frdA1 TYR 96 HB2 0.20 0.04 -0.02 -0.04 3.06 3.24 1frdA1 TYR 96 HB3 0.13 -0.03 0.08 -0.04 2.98 3.12 1frdA1 TYR 96 HD2 0.08 0.03 -0.06 -0.04 7.15 7.16 1frdA1 TYR 96 HE2 0.05 0.06 -0.02 -0.04 6.85 6.90 1frdA1 LEU 97 H -0.10 0.37 -0.41 -0.55 8.37 7.68 1frdA1 LEU 97 HA -0.48 -0.02 0.50 -0.75 4.35 3.59 1frdA1 LEU 97 HB2 -0.16 0.13 0.16 -0.04 1.64 1.73 1frdA1 LEU 97 HB3 -0.11 -0.05 0.11 -0.04 1.64 1.55 1frdA1 LEU 97 HG -0.40 -0.03 -0.08 -0.04 1.64 1.09 1frdA1 LEU 97 HD13 0.05 -0.04 -0.06 -0.04 0.93 0.85 1frdA1 LEU 97 HD23 -0.72 0.00 -0.05 -0.04 0.89 0.08 1frdA1 ALA 98 H -0.14 0.21 0.18 -0.55 8.40 8.11 1frdA1 ALA 98 HA -0.01 0.18 0.31 -0.75 4.34 4.07 1frdA1 ALA 98 HB3 0.02 0.02 0.06 -0.04 1.41 1.47