============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. PHE 6 1.000 -11.766 -24.207 -37.317 -99.200 -91.000 TYR 19 0.840 -4.427 -12.974 -30.563 -99.200 -91.000 PHE 25 1.000 -9.311 -19.016 -42.420 -99.200 -91.000 PHE 42 1.000 -8.862 -16.066 -29.520 -99.200 -91.000 PHE 58 1.000 -13.914 -19.872 -38.221 -99.200 -91.000 PHE 61 1.000 -13.571 -15.046 -33.931 -99.200 -91.000 TYR 62 0.840 -17.757 -15.400 -40.332 -99.200 -91.000 TYR 81 0.840 -1.862 7.152 -47.869 -99.200 -91.000 PHE 100 1.000 5.657 4.418 -54.652 -99.200 -91.000 PHE 101 1.000 -0.162 10.273 -54.460 -99.200 -91.000 HIS 104 0.900 -3.107 9.353 -62.810 -99.200 -91.000 TYR 123 0.840 10.316 10.535 -42.057 -99.200 -91.000 PHE 129 1.000 -0.513 10.032 -45.323 -99.200 -91.000 PHE 132 1.000 -2.946 15.350 -43.544 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jfjA9 MET 1 H 0.04 0.00 0.07 -0.55 8.47 8.03 1jfjA9 MET 1 HA 0.06 0.05 0.17 -0.75 4.52 4.05 1jfjA9 MET 1 HB3 0.06 0.06 -0.06 -0.04 2.03 2.04 1jfjA9 MET 1 HG3 0.03 -0.01 0.04 -0.04 2.56 2.58 1jfjA9 MET 1 HE3 0.02 0.01 -0.00 -0.04 2.10 2.09 1jfjA9 MET 1 HB2 0.05 -0.10 0.11 -0.04 2.15 2.16 1jfjA9 MET 1 HG2 0.04 0.04 0.01 -0.04 2.63 2.68 1jfjA9 ALA 2 H 0.09 0.16 0.10 -0.55 8.40 8.19 1jfjA9 ALA 2 HA 0.24 0.17 0.46 -0.75 4.34 4.46 1jfjA9 ALA 2 HB3 0.16 0.04 0.09 -0.04 1.41 1.66 1jfjA9 GLU 3 H 0.10 0.13 0.01 -0.55 8.60 8.29 1jfjA9 GLU 3 HA 0.07 0.08 0.38 -0.75 4.29 4.07 1jfjA9 GLU 3 HB3 0.03 0.09 -0.06 -0.04 1.99 2.01 1jfjA9 GLU 3 HG3 0.00 0.05 0.03 -0.04 2.34 2.38 1jfjA9 GLU 3 HB2 0.04 -0.01 0.12 -0.04 2.09 2.21 1jfjA9 GLU 3 HG2 -0.02 -0.02 0.03 -0.04 2.34 2.29 1jfjA9 ALA 4 H 0.07 0.12 -0.21 -0.55 8.40 7.84 1jfjA9 ALA 4 HA 0.06 0.06 0.26 -0.75 4.34 3.96 1jfjA9 ALA 4 HB3 0.06 0.03 -0.00 -0.04 1.41 1.46 1jfjA9 LEU 5 H 0.16 0.20 -0.95 -0.55 8.37 7.23 1jfjA9 LEU 5 HA 0.23 0.06 0.50 -0.75 4.35 4.39 1jfjA9 LEU 5 HB3 0.63 -0.04 0.06 -0.04 1.64 2.25 1jfjA9 LEU 5 HG 0.25 -0.03 0.02 -0.04 1.64 1.84 1jfjA9 LEU 5 HD13 0.09 0.06 -0.02 -0.04 0.93 1.02 1jfjA9 LEU 5 HD23 -0.09 -0.01 -0.03 -0.04 0.89 0.72 1jfjA9 LEU 5 HB2 0.26 0.24 0.25 -0.04 1.64 2.35 1jfjA9 PHE 6 H 0.18 0.56 0.17 -0.55 8.34 8.70 1jfjA9 PHE 6 HA -0.82 -0.01 0.30 -0.75 4.62 3.34 1jfjA9 PHE 6 HB3 -0.26 0.08 0.17 -0.04 3.06 3.01 1jfjA9 PHE 6 HD2 -1.15 0.07 -0.27 -0.04 7.28 5.89 1jfjA9 PHE 6 HE2 -0.13 0.03 -0.39 -0.04 7.38 6.85 1jfjA9 PHE 6 HZ -0.10 -0.05 -0.33 -0.04 7.32 6.80 1jfjA9 PHE 6 HB2 -0.89 0.00 0.08 -0.04 3.15 2.30 1jfjA9 LYS 7 H 0.09 0.63 -0.42 -0.55 8.42 8.16 1jfjA9 LYS 7 HA -0.07 -0.04 0.45 -0.75 4.32 3.91 1jfjA9 LYS 7 HB3 0.03 0.10 -0.05 -0.04 1.79 1.83 1jfjA9 LYS 7 HG3 0.04 -0.05 -0.05 -0.04 1.46 1.36 1jfjA9 LYS 7 HD3 -0.01 0.02 -0.05 -0.04 1.68 1.60 1jfjA9 LYS 7 HE3 0.01 0.02 -0.09 -0.04 2.99 2.89 1jfjA9 LYS 7 HB2 0.10 -0.07 -0.07 -0.04 1.87 1.79 1jfjA9 LYS 7 HG2 0.02 -0.09 0.03 -0.04 1.46 1.37 1jfjA9 LYS 7 HD2 -0.02 0.12 -0.38 -0.04 1.69 1.37 1jfjA9 LYS 7 HE2 0.02 -0.07 -0.06 -0.04 2.99 2.83 1jfjA9 GLU 8 H -0.00 0.42 -0.17 -0.55 8.60 8.30 1jfjA9 GLU 8 HA -0.01 0.01 0.29 -0.75 4.29 3.82 1jfjA9 GLU 8 HB3 0.11 0.08 0.32 -0.04 1.99 2.46 1jfjA9 GLU 8 HG3 0.03 -0.02 -0.10 -0.04 2.34 2.21 1jfjA9 GLU 8 HB2 0.05 0.00 0.15 -0.04 2.09 2.26 1jfjA9 GLU 8 HG2 0.10 -0.02 -0.25 -0.04 2.34 2.13 1jfjA9 ILE 9 H -0.20 0.53 -0.12 -0.55 8.25 7.91 1jfjA9 ILE 9 HA -0.08 0.02 0.33 -0.75 4.18 3.70 1jfjA9 ILE 9 HB -0.87 0.07 0.05 -0.04 1.89 1.09 1jfjA9 ILE 9 HG13 -0.14 -0.00 -0.03 -0.04 1.21 1.00 1jfjA9 ILE 9 HG23 -0.74 0.02 -0.13 -0.04 0.93 0.04 1jfjA9 ILE 9 HD13 -0.14 -0.02 -0.00 -0.04 0.88 0.67 1jfjA9 ILE 9 HG12 0.08 0.03 0.01 -0.04 1.49 1.58 1jfjA9 ASP 10 H -0.35 0.28 -0.60 -0.55 8.40 7.18 1jfjA9 ASP 10 HA -0.23 -0.07 0.44 -0.75 4.63 4.02 1jfjA9 ASP 10 HB3 -0.20 0.31 0.29 -0.04 2.70 3.06 1jfjA9 ASP 10 HB2 -0.42 0.05 0.13 -0.04 2.71 2.43 1jfjA9 VAL 11 H -0.11 0.59 0.38 -0.55 8.24 8.55 1jfjA9 VAL 11 HA -0.05 0.16 0.34 -0.75 4.13 3.82 1jfjA9 VAL 11 HB -0.05 -0.14 0.20 -0.04 2.12 2.08 1jfjA9 VAL 11 HG13 -0.03 -0.01 -0.05 -0.04 0.97 0.84 1jfjA9 VAL 11 HG23 -0.04 0.06 0.11 -0.04 0.95 1.04 1jfjA9 ASN 12 H -0.07 0.02 -0.06 -0.55 8.53 7.88 1jfjA9 ASN 12 HA -0.03 0.06 0.31 -0.75 4.76 4.35 1jfjA9 ASN 12 HB3 -0.04 0.02 0.07 -0.04 2.79 2.80 1jfjA9 ASN 12 HD21 -0.04 0.09 -0.06 -0.04 7.03 6.98 1jfjA9 ASN 12 HD22 -0.07 0.06 0.06 -0.04 7.74 7.74 1jfjA9 ASN 12 HB2 -0.03 0.04 -0.11 -0.04 2.88 2.74 1jfjA9 GLY 13 H -0.07 -0.11 -0.29 -0.55 8.43 7.42 1jfjA9 GLY 13 HA2 -0.04 0.07 0.31 -0.51 4.01 3.84 1jfjA9 GLY 13 HA3 -0.02 0.22 0.72 -0.51 4.01 4.42 1jfjA9 ASP 14 H -0.05 -0.00 0.16 -0.55 8.40 7.96 1jfjA9 ASP 14 HA -0.01 0.30 0.81 -0.75 4.63 4.98 1jfjA9 ASP 14 HB3 -0.02 0.03 -0.02 -0.04 2.70 2.66 1jfjA9 ASP 14 HB2 -0.01 0.04 0.07 -0.04 2.71 2.78 1jfjA9 GLY 15 H -0.02 0.04 0.06 -0.55 8.43 7.97 1jfjA9 GLY 15 HA2 0.12 0.03 0.27 -0.51 4.01 3.92 1jfjA9 GLY 15 HA3 0.07 0.14 0.51 -0.51 4.01 4.22 1jfjA9 ALA 16 H -0.02 0.08 -0.05 -0.55 8.40 7.87 1jfjA9 ALA 16 HA 0.29 0.01 0.89 -0.75 4.34 4.77 1jfjA9 ALA 16 HB3 0.05 -0.01 -0.09 -0.04 1.41 1.33 1jfjA9 VAL 17 H 0.06 0.47 0.18 -0.55 8.24 8.40 1jfjA9 VAL 17 HA -0.22 0.23 0.90 -0.75 4.13 4.29 1jfjA9 VAL 17 HB -0.25 -0.10 0.09 -0.04 2.12 1.81 1jfjA9 VAL 17 HG13 -1.21 0.03 -0.24 -0.04 0.97 -0.49 1jfjA9 VAL 17 HG23 0.10 0.00 -0.20 -0.04 0.95 0.80 1jfjA9 SER 18 H -0.07 0.18 0.20 -0.55 8.46 8.23 1jfjA9 SER 18 HA 0.19 0.28 0.93 -0.75 4.49 5.14 1jfjA9 SER 18 HB3 0.01 0.09 -0.18 -0.04 3.93 3.81 1jfjA9 SER 18 HB2 0.07 0.23 0.21 -0.04 3.95 4.42 1jfjA9 TYR 19 H 0.16 0.54 0.24 -0.55 8.29 8.68 1jfjA9 TYR 19 HA -1.09 0.08 0.37 -0.75 4.56 3.16 1jfjA9 TYR 19 HB3 -0.35 0.01 0.22 -0.04 2.98 2.82 1jfjA9 TYR 19 HD2 -0.46 -0.01 -0.01 -0.04 7.15 6.63 1jfjA9 TYR 19 HE2 -0.10 0.06 -0.02 -0.04 6.85 6.75 1jfjA9 TYR 19 HB2 -1.68 0.08 0.12 -0.04 3.06 1.53 1jfjA9 GLU 20 H -0.19 0.14 -0.11 -0.55 8.60 7.90 1jfjA9 GLU 20 HA -0.66 0.13 0.42 -0.75 4.29 3.42 1jfjA9 GLU 20 HB3 -0.15 0.06 -0.07 -0.04 1.99 1.80 1jfjA9 GLU 20 HG3 -0.35 -0.01 0.03 -0.04 2.34 1.97 1jfjA9 GLU 20 HB2 -0.13 -0.00 0.10 -0.04 2.09 2.01 1jfjA9 GLU 20 HG2 -0.15 0.05 -0.01 -0.04 2.34 2.19 1jfjA9 GLU 21 H -0.14 0.01 -0.22 -0.55 8.60 7.71 1jfjA9 GLU 21 HA -0.11 0.14 0.39 -0.75 4.29 3.96 1jfjA9 GLU 21 HB3 -0.21 0.04 -0.01 -0.04 1.99 1.77 1jfjA9 GLU 21 HG3 -0.11 -0.00 0.01 -0.04 2.34 2.20 1jfjA9 GLU 21 HB2 -0.12 -0.18 0.18 -0.04 2.09 1.93 1jfjA9 GLU 21 HG2 -0.14 0.10 0.03 -0.04 2.34 2.29 1jfjA9 VAL 22 H -0.11 0.83 -0.13 -0.55 8.24 8.28 1jfjA9 VAL 22 HA 0.02 0.03 0.39 -0.75 4.13 3.81 1jfjA9 VAL 22 HB -0.06 0.12 0.17 -0.04 2.12 2.31 1jfjA9 VAL 22 HG13 -0.12 -0.01 -0.13 -0.04 0.97 0.67 1jfjA9 VAL 22 HG23 0.06 -0.07 -0.15 -0.04 0.95 0.76 1jfjA9 LYS 23 H -0.18 0.62 -0.03 -0.55 8.42 8.27 1jfjA9 LYS 23 HA 0.02 -0.03 0.36 -0.75 4.32 3.92 1jfjA9 LYS 23 HB3 -0.20 0.06 0.09 -0.04 1.79 1.71 1jfjA9 LYS 23 HG3 -0.19 0.19 -0.08 -0.04 1.46 1.34 1jfjA9 LYS 23 HD3 -0.30 -0.02 -0.02 -0.04 1.68 1.30 1jfjA9 LYS 23 HE3 -0.07 -0.08 -0.14 -0.04 2.99 2.66 1jfjA9 LYS 23 HB2 -0.08 -0.11 0.01 -0.04 1.87 1.64 1jfjA9 LYS 23 HG2 -0.52 0.02 0.20 -0.04 1.46 1.12 1jfjA9 LYS 23 HD2 -0.21 -0.06 -0.03 -0.04 1.69 1.35 1jfjA9 LYS 23 HE2 -0.10 0.07 -0.15 -0.04 2.99 2.77 1jfjA9 ALA 24 H -0.07 0.32 -0.61 -0.55 8.40 7.48 1jfjA9 ALA 24 HA -0.02 0.01 0.40 -0.75 4.34 3.97 1jfjA9 ALA 24 HB3 -0.03 0.08 0.11 -0.04 1.41 1.52 1jfjA9 PHE 25 H 0.17 0.45 -0.18 -0.55 8.34 8.22 1jfjA9 PHE 25 HA -0.00 0.07 0.48 -0.75 4.62 4.41 1jfjA9 PHE 25 HB3 0.09 -0.01 0.05 -0.04 3.06 3.15 1jfjA9 PHE 25 HD2 0.13 0.01 -0.05 -0.04 7.28 7.33 1jfjA9 PHE 25 HE2 0.07 -0.01 -0.08 -0.04 7.38 7.32 1jfjA9 PHE 25 HZ 0.02 -0.12 -0.23 -0.04 7.32 6.95 1jfjA9 PHE 25 HB2 -0.00 0.10 0.20 -0.04 3.15 3.41 1jfjA9 VAL 26 H 0.15 0.50 -0.02 -0.55 8.24 8.32 1jfjA9 VAL 26 HA 0.01 0.04 0.40 -0.75 4.13 3.83 1jfjA9 VAL 26 HB 0.08 0.02 0.14 -0.04 2.12 2.32 1jfjA9 VAL 26 HG13 0.03 -0.02 -0.17 -0.04 0.97 0.77 1jfjA9 VAL 26 HG23 0.12 0.00 -0.03 -0.04 0.95 1.00 1jfjA9 SER 27 H 0.02 0.66 -0.02 -0.55 8.46 8.57 1jfjA9 SER 27 HA -0.00 0.10 0.36 -0.75 4.49 4.20 1jfjA9 SER 27 HB3 -0.00 0.07 0.07 -0.04 3.93 4.03 1jfjA9 SER 27 HB2 -0.01 -0.04 0.12 -0.04 3.95 3.98 1jfjA9 LYS 28 H -0.00 0.29 -0.55 -0.55 8.42 7.61 1jfjA9 LYS 28 HA -0.02 -0.06 0.28 -0.75 4.32 3.77 1jfjA9 LYS 28 HB3 -0.12 0.25 0.09 -0.04 1.79 1.97 1jfjA9 LYS 28 HG3 -0.06 0.00 -0.01 -0.04 1.46 1.35 1jfjA9 LYS 28 HD3 -0.00 -0.04 0.03 -0.04 1.68 1.63 1jfjA9 LYS 28 HE3 -0.01 0.01 0.06 -0.04 2.99 3.00 1jfjA9 LYS 28 HB2 -0.01 0.07 0.16 -0.04 1.87 2.04 1jfjA9 LYS 28 HG2 -0.08 -0.07 0.01 -0.04 1.46 1.28 1jfjA9 LYS 28 HD2 -0.01 0.01 0.08 -0.04 1.69 1.72 1jfjA9 LYS 28 HE2 -0.02 -0.02 0.03 -0.04 2.99 2.94 1jfjA9 LYS 29 H -0.04 0.74 -0.61 -0.55 8.42 7.95 1jfjA9 LYS 29 HA -0.04 0.04 0.72 -0.75 4.32 4.28 1jfjA9 LYS 29 HB3 -0.03 -0.20 0.15 -0.04 1.79 1.67 1jfjA9 LYS 29 HG3 -0.06 0.04 -0.02 -0.04 1.46 1.37 1jfjA9 LYS 29 HD3 -0.04 -0.04 0.02 -0.04 1.68 1.58 1jfjA9 LYS 29 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.92 1jfjA9 LYS 29 HB2 -0.05 0.20 0.24 -0.04 1.87 2.22 1jfjA9 LYS 29 HG2 -0.03 -0.07 0.02 -0.04 1.46 1.34 1jfjA9 LYS 29 HD2 -0.12 0.04 -0.02 -0.04 1.69 1.56 1jfjA9 LYS 29 HE2 0.03 -0.04 -0.02 -0.04 2.99 2.91 1jfjA9 ARG 30 H -0.02 0.03 0.08 -0.55 8.46 8.01 1jfjA9 ARG 30 HA -0.01 0.31 0.94 -0.75 4.34 4.82 1jfjA9 ARG 30 HB3 -0.01 -0.08 0.15 -0.04 1.80 1.82 1jfjA9 ARG 30 HG3 -0.01 -0.00 -0.04 -0.04 1.67 1.57 1jfjA9 ARG 30 HD3 -0.01 -0.03 -0.00 -0.04 3.22 3.14 1jfjA9 ARG 30 HB2 -0.01 -0.15 0.09 -0.04 1.90 1.79 1jfjA9 ARG 30 HG2 -0.01 0.12 -0.14 -0.04 1.67 1.60 1jfjA9 ARG 30 HD2 -0.01 -0.05 0.01 -0.04 3.22 3.13 1jfjA9 ALA 31 H -0.00 0.10 0.03 -0.55 8.40 7.98 1jfjA9 ALA 31 HA 0.00 0.09 0.53 -0.75 4.34 4.20 1jfjA9 ALA 31 HB3 0.00 0.06 -0.01 -0.04 1.41 1.43 1jfjA9 ILE 32 H 0.00 0.24 -0.00 -0.55 8.25 7.94 1jfjA9 ILE 32 HA 0.01 0.18 0.67 -0.75 4.18 4.28 1jfjA9 ILE 32 HB 0.00 0.05 0.19 -0.04 1.89 2.10 1jfjA9 ILE 32 HG13 -0.00 -0.17 -0.03 -0.04 1.21 0.97 1jfjA9 ILE 32 HG23 0.00 0.00 0.00 -0.04 0.93 0.90 1jfjA9 ILE 32 HD13 -0.00 0.04 0.04 -0.04 0.88 0.91 1jfjA9 ILE 32 HG12 -0.00 0.02 0.03 -0.04 1.49 1.50 1jfjA9 LYS 33 H 0.01 0.57 -0.08 -0.55 8.42 8.37 1jfjA9 LYS 33 HA 0.02 0.07 0.30 -0.75 4.32 3.95 1jfjA9 LYS 33 HB3 0.02 0.07 0.05 -0.04 1.79 1.89 1jfjA9 LYS 33 HG3 0.02 0.15 -0.07 -0.04 1.46 1.51 1jfjA9 LYS 33 HD3 0.01 -0.01 -0.06 -0.04 1.68 1.58 1jfjA9 LYS 33 HE3 0.01 0.00 0.00 -0.04 2.99 2.96 1jfjA9 LYS 33 HB2 0.02 -0.05 0.20 -0.04 1.87 2.00 1jfjA9 LYS 33 HG2 0.01 -0.14 -0.78 -0.04 1.46 0.51 1jfjA9 LYS 33 HD2 0.02 0.00 0.01 -0.04 1.69 1.68 1jfjA9 LYS 33 HE2 0.01 0.04 -0.04 -0.04 2.99 2.95 1jfjA9 ASN 34 H 0.02 0.03 -0.81 -0.55 8.53 7.21 1jfjA9 ASN 34 HA 0.03 0.11 0.25 -0.75 4.76 4.40 1jfjA9 ASN 34 HB3 0.02 -0.00 -0.08 -0.04 2.79 2.69 1jfjA9 ASN 34 HD21 0.03 -0.02 -0.45 -0.04 7.03 6.55 1jfjA9 ASN 34 HD22 -0.00 0.09 -0.11 -0.04 7.74 7.68 1jfjA9 ASN 34 HB2 0.05 0.05 -0.03 -0.04 2.88 2.90 1jfjA9 GLU 35 H 0.03 0.01 -0.56 -0.55 8.60 7.53 1jfjA9 GLU 35 HA 0.05 0.09 0.28 -0.75 4.29 3.95 1jfjA9 GLU 35 HB3 0.04 -0.07 0.03 -0.04 1.99 1.95 1jfjA9 GLU 35 HG3 0.05 0.02 -0.02 -0.04 2.34 2.35 1jfjA9 GLU 35 HB2 0.02 0.03 0.03 -0.04 2.09 2.13 1jfjA9 GLU 35 HG2 0.09 0.03 -0.23 -0.04 2.34 2.20 1jfjA9 GLN 36 H 0.05 0.14 -0.10 -0.55 8.47 8.01 1jfjA9 GLN 36 HA 0.06 0.12 0.46 -0.75 4.36 4.24 1jfjA9 GLN 36 HB3 0.03 -0.01 0.15 -0.04 2.02 2.15 1jfjA9 GLN 36 HG3 0.03 0.02 0.01 -0.04 2.39 2.41 1jfjA9 GLN 36 HE21 0.02 -0.01 -0.10 -0.04 6.97 6.84 1jfjA9 GLN 36 HE22 0.02 0.01 -0.02 -0.04 7.69 7.66 1jfjA9 GLN 36 HB2 0.04 -0.02 0.12 -0.04 2.15 2.24 1jfjA9 GLN 36 HG2 0.03 0.00 -0.09 -0.04 2.40 2.30 1jfjA9 LEU 37 H 0.04 0.37 0.05 -0.55 8.37 8.29 1jfjA9 LEU 37 HA 0.03 0.03 0.37 -0.75 4.35 4.03 1jfjA9 LEU 37 HB3 0.02 0.00 0.07 -0.04 1.64 1.69 1jfjA9 LEU 37 HG -0.00 0.01 0.02 -0.04 1.64 1.63 1jfjA9 LEU 37 HD13 -0.02 0.01 -0.01 -0.04 0.93 0.87 1jfjA9 LEU 37 HD23 0.01 -0.01 0.03 -0.04 0.89 0.88 1jfjA9 LEU 37 HB2 0.02 0.09 0.10 -0.04 1.64 1.81 1jfjA9 LEU 38 H 0.08 0.58 -0.09 -0.55 8.37 8.40 1jfjA9 LEU 38 HA 0.17 -0.02 0.39 -0.75 4.35 4.13 1jfjA9 LEU 38 HB3 0.16 0.12 0.08 -0.04 1.64 1.96 1jfjA9 LEU 38 HG 0.58 -0.05 0.03 -0.04 1.64 2.15 1jfjA9 LEU 38 HD13 0.28 -0.02 -0.12 -0.04 0.93 1.03 1jfjA9 LEU 38 HD23 0.12 -0.04 -0.08 -0.04 0.89 0.86 1jfjA9 LEU 38 HB2 0.14 -0.08 0.13 -0.04 1.64 1.78 1jfjA9 GLN 39 H 0.15 0.39 -0.37 -0.55 8.47 8.10 1jfjA9 GLN 39 HA 0.10 -0.10 0.42 -0.75 4.36 4.03 1jfjA9 GLN 39 HB3 0.06 0.07 0.24 -0.04 2.02 2.34 1jfjA9 GLN 39 HG3 -0.19 -0.05 0.04 -0.04 2.39 2.14 1jfjA9 GLN 39 HE21 -0.07 -0.02 -0.01 -0.04 6.97 6.83 1jfjA9 GLN 39 HE22 -0.02 -0.00 -0.03 -0.04 7.69 7.60 1jfjA9 GLN 39 HB2 0.14 0.16 0.24 -0.04 2.15 2.65 1jfjA9 GLN 39 HG2 -0.17 -0.07 0.12 -0.04 2.40 2.24 1jfjA9 LEU 40 H 0.08 0.60 -0.13 -0.55 8.37 8.37 1jfjA9 LEU 40 HA 0.05 0.03 0.48 -0.75 4.35 4.16 1jfjA9 LEU 40 HB3 0.03 -0.01 0.15 -0.04 1.64 1.77 1jfjA9 LEU 40 HG 0.02 0.01 0.03 -0.04 1.64 1.66 1jfjA9 LEU 40 HD13 0.02 -0.02 -0.03 -0.04 0.93 0.85 1jfjA9 LEU 40 HD23 0.01 -0.01 -0.05 -0.04 0.89 0.80 1jfjA9 LEU 40 HB2 0.04 -0.02 0.08 -0.04 1.64 1.70 1jfjA9 ILE 41 H 0.05 0.59 0.13 -0.55 8.25 8.47 1jfjA9 ILE 41 HA -0.01 0.02 0.37 -0.75 4.18 3.81 1jfjA9 ILE 41 HB -0.10 -0.03 0.11 -0.04 1.89 1.82 1jfjA9 ILE 41 HG13 -0.40 -0.06 -0.18 -0.04 1.21 0.53 1jfjA9 ILE 41 HG23 -0.03 0.03 0.12 -0.04 0.93 1.00 1jfjA9 ILE 41 HD13 -0.11 -0.02 0.01 -0.04 0.88 0.72 1jfjA9 ILE 41 HG12 -0.51 0.18 0.02 -0.04 1.49 1.14 1jfjA9 PHE 42 H 0.40 0.70 0.01 -0.55 8.34 8.90 1jfjA9 PHE 42 HA 0.43 -0.06 0.31 -0.75 4.62 4.54 1jfjA9 PHE 42 HB3 0.17 0.05 0.16 -0.04 3.06 3.40 1jfjA9 PHE 42 HD2 0.03 0.09 -0.14 -0.04 7.28 7.22 1jfjA9 PHE 42 HE2 0.03 -0.03 -0.23 -0.04 7.38 7.10 1jfjA9 PHE 42 HZ 0.09 0.11 -0.21 -0.04 7.32 7.28 1jfjA9 PHE 42 HB2 0.42 0.05 0.12 -0.04 3.15 3.70 1jfjA9 LYS 43 H 0.32 0.53 -0.20 -0.55 8.42 8.51 1jfjA9 LYS 43 HA 0.15 -0.09 0.38 -0.75 4.32 4.00 1jfjA9 LYS 43 HB3 0.07 0.07 0.19 -0.04 1.79 2.07 1jfjA9 LYS 43 HG3 0.05 0.04 0.05 -0.04 1.46 1.55 1jfjA9 LYS 43 HD3 0.00 -0.04 0.02 -0.04 1.68 1.62 1jfjA9 LYS 43 HE3 0.06 -0.05 0.04 -0.04 2.99 3.00 1jfjA9 LYS 43 HB2 0.10 0.11 0.24 -0.04 1.87 2.29 1jfjA9 LYS 43 HG2 0.03 -0.03 -0.03 -0.04 1.46 1.39 1jfjA9 LYS 43 HD2 0.01 -0.01 0.06 -0.04 1.69 1.71 1jfjA9 LYS 43 HE2 0.02 0.04 0.02 -0.04 2.99 3.03 1jfjA9 SER 44 H 0.07 0.69 -0.12 -0.55 8.46 8.55 1jfjA9 SER 44 HA 0.01 -0.04 0.30 -0.75 4.49 4.01 1jfjA9 SER 44 HB3 0.00 -0.10 -0.00 -0.04 3.93 3.79 1jfjA9 SER 44 HB2 0.01 0.14 0.19 -0.04 3.95 4.25 1jfjA9 ILE 45 H 0.02 0.57 -0.25 -0.55 8.25 8.04 1jfjA9 ILE 45 HA -0.01 -0.01 0.49 -0.75 4.18 3.91 1jfjA9 ILE 45 HB 0.05 0.09 0.17 -0.04 1.89 2.16 1jfjA9 ILE 45 HG13 0.14 -0.06 -0.06 -0.04 1.21 1.19 1jfjA9 ILE 45 HG23 -0.02 -0.06 -0.12 -0.04 0.93 0.70 1jfjA9 ILE 45 HD13 0.03 -0.01 -0.10 -0.04 0.88 0.75 1jfjA9 ILE 45 HG12 0.02 0.08 -0.07 -0.04 1.49 1.47 1jfjA9 ASP 46 H -0.23 0.89 0.14 -0.55 8.40 8.65 1jfjA9 ASP 46 HA -0.15 -0.18 0.37 -0.75 4.63 3.92 1jfjA9 ASP 46 HB3 -0.06 0.12 0.19 -0.04 2.70 2.90 1jfjA9 ASP 46 HB2 -0.48 0.10 0.03 -0.04 2.71 2.33 1jfjA9 ALA 47 H -0.04 0.07 0.45 -0.55 8.40 8.33 1jfjA9 ALA 47 HA -0.01 0.25 0.59 -0.75 4.34 4.40 1jfjA9 ALA 47 HB3 -0.01 0.01 0.15 -0.04 1.41 1.52 1jfjA9 ASP 48 H -0.02 -0.02 0.13 -0.55 8.40 7.94 1jfjA9 ASP 48 HA -0.00 0.16 0.44 -0.75 4.63 4.47 1jfjA9 ASP 48 HB3 -0.00 0.06 0.12 -0.04 2.70 2.84 1jfjA9 ASP 48 HB2 0.00 0.04 -0.02 -0.04 2.71 2.69 1jfjA9 GLY 49 H -0.01 -0.08 -0.19 -0.55 8.43 7.60 1jfjA9 GLY 49 HA2 0.03 0.05 0.20 -0.51 4.01 3.77 1jfjA9 GLY 49 HA3 0.02 0.27 0.56 -0.51 4.01 4.35 1jfjA9 ASN 50 H 0.01 -0.00 0.01 -0.55 8.53 8.00 1jfjA9 ASN 50 HA 0.03 0.20 0.37 -0.75 4.76 4.60 1jfjA9 ASN 50 HB3 0.02 0.06 0.08 -0.04 2.79 2.90 1jfjA9 ASN 50 HD21 0.02 -0.00 0.00 -0.04 7.03 7.01 1jfjA9 ASN 50 HD22 0.01 0.03 0.08 -0.04 7.74 7.82 1jfjA9 ASN 50 HB2 0.03 0.03 0.09 -0.04 2.88 2.99 1jfjA9 GLY 51 H 0.08 -0.01 -0.45 -0.55 8.43 7.51 1jfjA9 GLY 51 HA2 0.27 0.01 0.26 -0.51 4.01 4.04 1jfjA9 GLY 51 HA3 0.14 0.18 0.49 -0.51 4.01 4.30 1jfjA9 GLU 52 H 0.09 0.05 -0.58 -0.55 8.60 7.61 1jfjA9 GLU 52 HA 0.17 0.11 1.11 -0.75 4.29 4.92 1jfjA9 GLU 52 HB3 0.05 0.09 0.08 -0.04 1.99 2.17 1jfjA9 GLU 52 HG3 0.08 -0.04 -0.13 -0.04 2.34 2.21 1jfjA9 GLU 52 HB2 0.05 -0.03 -0.05 -0.04 2.09 2.02 1jfjA9 GLU 52 HG2 0.03 -0.01 -0.10 -0.04 2.34 2.22 1jfjA9 ILE 53 H 0.09 0.47 0.14 -0.55 8.25 8.40 1jfjA9 ILE 53 HA 0.03 0.19 0.79 -0.75 4.18 4.44 1jfjA9 ILE 53 HB 0.08 -0.06 0.02 -0.04 1.89 1.89 1jfjA9 ILE 53 HG13 0.13 -0.10 -0.24 -0.04 1.21 0.96 1jfjA9 ILE 53 HG23 -0.13 0.03 -0.19 -0.04 0.93 0.60 1jfjA9 ILE 53 HD13 0.05 0.04 -0.23 -0.04 0.88 0.70 1jfjA9 ILE 53 HG12 0.07 0.01 -0.35 -0.04 1.49 1.19 1jfjA9 ASP 54 H 0.08 0.04 0.17 -0.55 8.40 8.15 1jfjA9 ASP 54 HA 0.26 0.37 1.15 -0.75 4.63 5.66 1jfjA9 ASP 54 HB3 0.05 0.15 0.05 -0.04 2.70 2.90 1jfjA9 ASP 54 HB2 0.01 0.06 0.29 -0.04 2.71 3.03 1jfjA9 GLN 55 H -0.26 0.38 0.20 -0.55 8.47 8.25 1jfjA9 GLN 55 HA -1.66 0.11 0.37 -0.75 4.36 2.43 1jfjA9 GLN 55 HB3 -0.98 0.08 0.07 -0.04 2.02 1.15 1jfjA9 GLN 55 HG3 -0.15 0.05 0.01 -0.04 2.39 2.26 1jfjA9 GLN 55 HE21 -0.06 -0.02 0.02 -0.04 6.97 6.87 1jfjA9 GLN 55 HE22 -0.00 0.07 0.04 -0.04 7.69 7.76 1jfjA9 GLN 55 HB2 -0.43 0.01 0.03 -0.04 2.15 1.72 1jfjA9 GLN 55 HG2 -0.18 -0.24 0.16 -0.04 2.40 2.10 1jfjA9 ASN 56 H -0.10 0.09 -0.16 -0.55 8.53 7.81 1jfjA9 ASN 56 HA -0.02 0.16 0.45 -0.75 4.76 4.60 1jfjA9 ASN 56 HB3 -0.01 -0.09 0.11 -0.04 2.79 2.77 1jfjA9 ASN 56 HD21 0.00 -0.03 -0.04 -0.04 7.03 6.92 1jfjA9 ASN 56 HD22 0.00 0.07 -0.05 -0.04 7.74 7.72 1jfjA9 ASN 56 HB2 -0.03 0.05 0.11 -0.04 2.88 2.98 1jfjA9 GLU 57 H 0.02 0.02 -0.06 -0.55 8.60 8.04 1jfjA9 GLU 57 HA 0.05 0.14 0.34 -0.75 4.29 4.06 1jfjA9 GLU 57 HB3 0.03 0.11 0.01 -0.04 1.99 2.10 1jfjA9 GLU 57 HG3 0.02 -0.07 0.09 -0.04 2.34 2.34 1jfjA9 GLU 57 HB2 0.05 -0.26 0.14 -0.04 2.09 1.99 1jfjA9 GLU 57 HG2 0.01 0.11 0.05 -0.04 2.34 2.47 1jfjA9 PHE 58 H 0.16 0.31 -0.61 -0.55 8.34 7.65 1jfjA9 PHE 58 HA 0.08 0.06 0.38 -0.75 4.62 4.39 1jfjA9 PHE 58 HB3 -0.21 0.05 0.12 -0.04 3.06 2.98 1jfjA9 PHE 58 HD2 0.05 0.01 -0.11 -0.04 7.28 7.18 1jfjA9 PHE 58 HE2 0.30 -0.01 -0.09 -0.04 7.38 7.54 1jfjA9 PHE 58 HZ 0.51 0.04 -0.06 -0.04 7.32 7.77 1jfjA9 PHE 58 HB2 0.23 -0.00 -0.04 -0.04 3.15 3.30 1jfjA9 ALA 59 H 0.16 0.47 -0.10 -0.55 8.40 8.38 1jfjA9 ALA 59 HA 0.04 0.01 0.43 -0.75 4.34 4.08 1jfjA9 ALA 59 HB3 0.05 0.03 0.16 -0.04 1.41 1.61 1jfjA9 LYS 60 H 0.07 0.52 -0.08 -0.55 8.42 8.37 1jfjA9 LYS 60 HA 0.03 0.03 0.43 -0.75 4.32 4.06 1jfjA9 LYS 60 HB3 0.05 0.03 0.02 -0.04 1.79 1.85 1jfjA9 LYS 60 HG3 0.01 -0.02 0.00 -0.04 1.46 1.41 1jfjA9 LYS 60 HD3 0.01 0.01 -0.08 -0.04 1.68 1.57 1jfjA9 LYS 60 HE3 0.01 0.03 -0.03 -0.04 2.99 2.96 1jfjA9 LYS 60 HB2 0.03 -0.03 0.06 -0.04 1.87 1.88 1jfjA9 LYS 60 HG2 0.01 -0.02 0.08 -0.04 1.46 1.49 1jfjA9 LYS 60 HD2 0.03 0.04 -0.22 -0.04 1.69 1.50 1jfjA9 LYS 60 HE2 0.01 -0.04 -0.02 -0.04 2.99 2.89 1jfjA9 PHE 61 H 0.19 0.24 -0.52 -0.55 8.34 7.71 1jfjA9 PHE 61 HA -0.01 0.03 0.34 -0.75 4.62 4.22 1jfjA9 PHE 61 HB3 -0.03 -0.01 0.28 -0.04 3.06 3.26 1jfjA9 PHE 61 HD2 -0.11 0.07 -0.19 -0.04 7.28 7.01 1jfjA9 PHE 61 HE2 0.12 -0.03 -0.05 -0.04 7.38 7.37 1jfjA9 PHE 61 HZ 0.12 -0.07 -0.05 -0.04 7.32 7.28 1jfjA9 PHE 61 HB2 0.00 -0.03 0.08 -0.04 3.15 3.16 1jfjA9 TYR 62 H 0.17 0.42 -0.31 -0.55 8.29 8.02 1jfjA9 TYR 62 HA -0.08 -0.05 0.29 -0.75 4.56 3.96 1jfjA9 TYR 62 HB3 -0.07 -0.08 0.09 -0.04 2.98 2.87 1jfjA9 TYR 62 HD2 -0.18 -0.01 -0.22 -0.04 7.15 6.70 1jfjA9 TYR 62 HE2 0.07 -0.02 -0.05 -0.04 6.85 6.81 1jfjA9 TYR 62 HB2 -0.17 0.11 0.20 -0.04 3.06 3.16 1jfjA9 GLY 63 H 0.09 0.20 -0.22 -0.55 8.43 7.94 1jfjA9 GLY 63 HA2 0.02 -0.07 0.33 -0.51 4.01 3.77 1jfjA9 GLY 63 HA3 -0.03 0.10 0.29 -0.51 4.01 3.85 1jfjA9 SER 64 H 0.06 0.10 -0.08 -0.55 8.46 8.00 1jfjA9 SER 64 HA 0.06 0.32 0.99 -0.75 4.49 5.11 1jfjA9 SER 64 HB3 0.09 -0.00 0.15 -0.04 3.93 4.13 1jfjA9 SER 64 HB2 0.10 -0.06 0.04 -0.04 3.95 3.99 1jfjA9 ILE 65 H 0.01 0.22 -0.26 -0.55 8.25 7.66 1jfjA9 ILE 65 HA -0.00 0.08 0.46 -0.75 4.18 3.96 1jfjA9 ILE 65 HB -0.01 0.01 0.02 -0.04 1.89 1.88 1jfjA9 ILE 65 HG13 -0.01 -0.06 0.03 -0.04 1.21 1.13 1jfjA9 ILE 65 HG23 -0.01 -0.01 -0.01 -0.04 0.93 0.87 1jfjA9 ILE 65 HD13 -0.01 -0.00 -0.07 -0.04 0.88 0.75 1jfjA9 ILE 65 HG12 -0.01 0.04 -0.01 -0.04 1.49 1.47 1jfjA9 GLN 66 H 0.00 0.23 -0.08 -0.55 8.47 8.07 1jfjA9 GLN 66 HA 0.01 0.13 0.29 -0.75 4.36 4.03 1jfjA9 GLN 66 HB3 -0.00 -0.07 0.03 -0.04 2.02 1.94 1jfjA9 GLN 66 HG3 -0.00 0.13 0.13 -0.04 2.39 2.61 1jfjA9 GLN 66 HE21 -0.00 0.03 0.04 -0.04 6.97 7.00 1jfjA9 GLN 66 HE22 -0.00 -0.02 0.02 -0.04 7.69 7.64 1jfjA9 GLN 66 HB2 -0.00 -0.05 -0.41 -0.04 2.15 1.64 1jfjA9 GLN 66 HG2 0.00 0.00 0.20 -0.04 2.40 2.56 1jfjA9 GLY 67 H 0.00 0.30 0.15 -0.55 8.43 8.33 1jfjA9 GLY 67 HA2 -0.00 0.04 0.56 -0.51 4.01 4.10 1jfjA9 GLY 67 HA3 0.00 0.08 0.32 -0.51 4.01 3.90 1jfjA9 GLN 68 H -0.00 0.09 0.15 -0.55 8.47 8.16 1jfjA9 GLN 68 HA -0.00 0.22 0.69 -0.75 4.36 4.52 1jfjA9 GLN 68 HB3 -0.00 0.07 0.07 -0.04 2.02 2.11 1jfjA9 GLN 68 HG3 -0.00 -0.10 -0.23 -0.04 2.39 2.01 1jfjA9 GLN 68 HE21 -0.00 -0.28 -0.02 -0.04 6.97 6.63 1jfjA9 GLN 68 HE22 0.00 0.06 0.03 -0.04 7.69 7.74 1jfjA9 GLN 68 HB2 -0.00 -0.02 0.09 -0.04 2.15 2.18 1jfjA9 GLN 68 HG2 -0.00 0.05 0.07 -0.04 2.40 2.48 1jfjA9 ASP 69 H -0.00 0.24 0.06 -0.55 8.40 8.15 1jfjA9 ASP 69 HA -0.00 0.06 0.79 -0.75 4.63 4.72 1jfjA9 ASP 69 HB3 -0.00 0.04 0.18 -0.04 2.70 2.88 1jfjA9 ASP 69 HB2 -0.00 0.08 -0.16 -0.04 2.71 2.58 1jfjA9 LEU 70 H -0.00 -0.09 0.00 -0.55 8.37 7.74 1jfjA9 LEU 70 HA -0.00 0.23 0.55 -0.75 4.35 4.37 1jfjA9 LEU 70 HB3 -0.00 -0.05 0.07 -0.04 1.64 1.62 1jfjA9 LEU 70 HG -0.00 0.02 0.03 -0.04 1.64 1.64 1jfjA9 LEU 70 HD13 -0.00 -0.00 -0.03 -0.04 0.93 0.86 1jfjA9 LEU 70 HD23 -0.00 0.02 0.17 -0.04 0.89 1.04 1jfjA9 LEU 70 HB2 -0.00 -0.03 -0.34 -0.04 1.64 1.23 1jfjA9 SER 71 H 0.00 0.20 0.15 -0.55 8.46 8.27 1jfjA9 SER 71 HA 0.00 0.20 0.48 -0.75 4.49 4.42 1jfjA9 SER 71 HB3 0.01 0.04 0.03 -0.04 3.93 3.97 1jfjA9 SER 71 HB2 0.00 -0.02 0.12 -0.04 3.95 4.01 1jfjA9 ASP 72 H 0.00 0.05 -0.07 -0.55 8.40 7.84 1jfjA9 ASP 72 HA -0.00 0.04 0.30 -0.75 4.63 4.22 1jfjA9 ASP 72 HB3 -0.00 -0.04 0.01 -0.04 2.70 2.63 1jfjA9 ASP 72 HB2 -0.00 0.05 0.10 -0.04 2.71 2.82 1jfjA9 ASP 73 H -0.00 0.17 -0.82 -0.55 8.40 7.20 1jfjA9 ASP 73 HA -0.01 0.07 0.36 -0.75 4.63 4.30 1jfjA9 ASP 73 HB3 -0.00 0.08 0.06 -0.04 2.70 2.80 1jfjA9 ASP 73 HB2 -0.00 -0.02 0.08 -0.04 2.71 2.72 1jfjA9 LYS 74 H 0.00 0.35 0.03 -0.55 8.42 8.25 1jfjA9 LYS 74 HA 0.01 0.12 0.58 -0.75 4.32 4.28 1jfjA9 LYS 74 HB3 0.02 -0.00 0.07 -0.04 1.79 1.84 1jfjA9 LYS 74 HG3 0.01 -0.02 0.06 -0.04 1.46 1.47 1jfjA9 LYS 74 HD3 0.01 0.05 0.01 -0.04 1.68 1.71 1jfjA9 LYS 74 HE3 0.02 0.08 0.00 -0.04 2.99 3.05 1jfjA9 LYS 74 HB2 0.01 0.01 0.21 -0.04 1.87 2.06 1jfjA9 LYS 74 HG2 0.01 -0.03 -0.01 -0.04 1.46 1.39 1jfjA9 LYS 74 HD2 0.03 -0.01 0.07 -0.04 1.69 1.73 1jfjA9 LYS 74 HE2 0.01 -0.08 -0.01 -0.04 2.99 2.87 1jfjA9 ILE 75 H 0.01 0.63 0.01 -0.55 8.25 8.35 1jfjA9 ILE 75 HA 0.01 0.03 0.41 -0.75 4.18 3.88 1jfjA9 ILE 75 HB 0.00 0.00 0.05 -0.04 1.89 1.90 1jfjA9 ILE 75 HG13 0.01 0.08 -0.04 -0.04 1.21 1.22 1jfjA9 ILE 75 HG23 0.01 -0.04 0.02 -0.04 0.93 0.87 1jfjA9 ILE 75 HD13 0.01 -0.05 -0.17 -0.04 0.88 0.62 1jfjA9 ILE 75 HG12 0.01 0.01 0.01 -0.04 1.49 1.49 1jfjA9 GLY 76 H -0.01 0.42 -0.52 -0.55 8.43 7.77 1jfjA9 GLY 76 HA2 -0.03 -0.00 0.39 -0.51 4.01 3.86 1jfjA9 GLY 76 HA3 -0.03 0.13 0.31 -0.51 4.01 3.91 1jfjA9 LEU 77 H -0.04 0.38 -0.07 -0.55 8.37 8.09 1jfjA9 LEU 77 HA -0.24 0.03 0.43 -0.75 4.35 3.82 1jfjA9 LEU 77 HB3 0.02 0.04 -0.01 -0.04 1.64 1.65 1jfjA9 LEU 77 HG -0.53 -0.04 0.04 -0.04 1.64 1.06 1jfjA9 LEU 77 HD13 -0.13 -0.00 0.01 -0.04 0.93 0.76 1jfjA9 LEU 77 HD23 0.08 0.01 0.00 -0.04 0.89 0.94 1jfjA9 LEU 77 HB2 -0.04 0.10 0.18 -0.04 1.64 1.85 1jfjA9 LYS 78 H 0.01 0.48 -0.28 -0.55 8.42 8.08 1jfjA9 LYS 78 HA 0.15 0.01 0.35 -0.75 4.32 4.08 1jfjA9 LYS 78 HB3 0.03 0.06 0.16 -0.04 1.79 1.99 1jfjA9 LYS 78 HG3 0.05 -0.04 -0.01 -0.04 1.46 1.41 1jfjA9 LYS 78 HD3 0.03 0.04 -0.13 -0.04 1.68 1.58 1jfjA9 LYS 78 HE3 0.04 -0.04 -0.04 -0.04 2.99 2.91 1jfjA9 LYS 78 HB2 0.04 0.11 0.08 -0.04 1.87 2.06 1jfjA9 LYS 78 HG2 0.06 -0.02 0.03 -0.04 1.46 1.48 1jfjA9 LYS 78 HD2 0.03 -0.02 0.00 -0.04 1.69 1.66 1jfjA9 LYS 78 HE2 0.03 0.01 -0.02 -0.04 2.99 2.98 1jfjA9 VAL 79 H -0.00 0.74 -0.11 -0.55 8.24 8.32 1jfjA9 VAL 79 HA 0.01 -0.00 0.42 -0.75 4.13 3.81 1jfjA9 VAL 79 HB -0.03 0.14 0.23 -0.04 2.12 2.42 1jfjA9 VAL 79 HG13 -0.01 -0.01 -0.10 -0.04 0.97 0.80 1jfjA9 VAL 79 HG23 -0.00 -0.04 0.04 -0.04 0.95 0.91 1jfjA9 LEU 80 H -0.08 0.62 0.01 -0.55 8.37 8.36 1jfjA9 LEU 80 HA -0.06 0.00 0.36 -0.75 4.35 3.90 1jfjA9 LEU 80 HB3 -0.29 -0.01 -0.00 -0.04 1.64 1.29 1jfjA9 LEU 80 HG -0.08 -0.02 0.06 -0.04 1.64 1.56 1jfjA9 LEU 80 HD13 -0.10 0.01 -0.02 -0.04 0.93 0.77 1jfjA9 LEU 80 HD23 -0.11 -0.01 -0.01 -0.04 0.89 0.72 1jfjA9 LEU 80 HB2 -0.23 0.10 0.21 -0.04 1.64 1.68 1jfjA9 TYR 81 H -0.13 0.70 -0.28 -0.55 8.29 8.02 1jfjA9 TYR 81 HA -0.01 -0.05 0.38 -0.75 4.56 4.13 1jfjA9 TYR 81 HB3 -0.04 -0.12 -0.05 -0.04 2.98 2.73 1jfjA9 TYR 81 HD2 -0.16 -0.05 -0.20 -0.04 7.15 6.70 1jfjA9 TYR 81 HE2 -0.16 -0.03 -0.07 -0.04 6.85 6.55 1jfjA9 TYR 81 HB2 -0.11 0.25 0.18 -0.04 3.06 3.34 1jfjA9 LYS 82 H 0.08 0.49 -0.16 -0.55 8.42 8.27 1jfjA9 LYS 82 HA 0.05 -0.08 0.47 -0.75 4.32 4.00 1jfjA9 LYS 82 HB3 0.03 0.11 0.27 -0.04 1.79 2.15 1jfjA9 LYS 82 HG3 0.02 -0.09 0.01 -0.04 1.46 1.36 1jfjA9 LYS 82 HD3 0.02 0.05 -0.57 -0.04 1.68 1.14 1jfjA9 LYS 82 HE3 0.01 -0.04 -0.05 -0.04 2.99 2.87 1jfjA9 LYS 82 HB2 0.04 -0.08 0.12 -0.04 1.87 1.91 1jfjA9 LYS 82 HG2 0.02 -0.07 0.07 -0.04 1.46 1.44 1jfjA9 LYS 82 HD2 0.02 0.06 -0.23 -0.04 1.69 1.49 1jfjA9 LYS 82 HE2 0.01 -0.05 -0.05 -0.04 2.99 2.86 1jfjA9 LEU 83 H 0.02 0.59 -0.08 -0.55 8.37 8.36 1jfjA9 LEU 83 HA 0.03 0.03 0.37 -0.75 4.35 4.02 1jfjA9 LEU 83 HB3 0.02 -0.01 -0.04 -0.04 1.64 1.57 1jfjA9 LEU 83 HG 0.00 -0.03 -0.03 -0.04 1.64 1.54 1jfjA9 LEU 83 HD13 0.02 0.00 -0.01 -0.04 0.93 0.89 1jfjA9 LEU 83 HD23 0.01 -0.00 -0.08 -0.04 0.89 0.77 1jfjA9 LEU 83 HB2 0.00 0.04 0.10 -0.04 1.64 1.74 1jfjA9 MET 84 H 0.05 0.67 -0.01 -0.55 8.47 8.64 1jfjA9 MET 84 HA 0.21 -0.02 0.31 -0.75 4.52 4.27 1jfjA9 MET 84 HB3 -0.05 -0.07 -0.05 -0.04 2.03 1.82 1jfjA9 MET 84 HG3 0.32 -0.01 0.05 -0.04 2.56 2.88 1jfjA9 MET 84 HE3 0.02 -0.01 -0.01 -0.04 2.10 2.05 1jfjA9 MET 84 HB2 0.09 0.10 0.17 -0.04 2.15 2.47 1jfjA9 MET 84 HG2 0.25 -0.08 -0.01 -0.04 2.63 2.75 1jfjA9 ASP 85 H 0.01 0.49 -0.31 -0.55 8.40 8.05 1jfjA9 ASP 85 HA -0.14 -0.03 0.43 -0.75 4.63 4.13 1jfjA9 ASP 85 HB3 -0.00 0.18 0.22 -0.04 2.70 3.05 1jfjA9 ASP 85 HB2 -0.06 -0.02 0.06 -0.04 2.71 2.64 1jfjA9 VAL 86 H 0.06 0.26 0.30 -0.55 8.24 8.31 1jfjA9 VAL 86 HA 0.04 0.15 0.92 -0.75 4.13 4.48 1jfjA9 VAL 86 HB 0.12 -0.05 0.26 -0.04 2.12 2.41 1jfjA9 VAL 86 HG13 0.05 -0.02 -0.04 -0.04 0.97 0.92 1jfjA9 VAL 86 HG23 0.10 0.09 -0.03 -0.04 0.95 1.07 1jfjA9 ASP 87 H 0.02 0.16 0.04 -0.55 8.40 8.08 1jfjA9 ASP 87 HA 0.03 0.12 0.43 -0.75 4.63 4.44 1jfjA9 ASP 87 HB3 0.03 0.16 0.14 -0.04 2.70 2.99 1jfjA9 ASP 87 HB2 0.02 0.01 -0.12 -0.04 2.71 2.58 1jfjA9 GLY 88 H 0.01 0.01 0.10 -0.55 8.43 8.01 1jfjA9 GLY 88 HA2 0.01 0.04 0.32 -0.51 4.01 3.87 1jfjA9 GLY 88 HA3 0.01 0.26 0.93 -0.51 4.01 4.71 1jfjA9 ASP 89 H 0.01 -0.07 0.19 -0.55 8.40 7.98 1jfjA9 ASP 89 HA 0.02 0.33 1.04 -0.75 4.63 5.26 1jfjA9 ASP 89 HB3 0.03 0.05 0.06 -0.04 2.70 2.80 1jfjA9 ASP 89 HB2 -0.00 -0.10 0.17 -0.04 2.71 2.73 1jfjA9 GLY 90 H -0.01 0.09 0.21 -0.55 8.43 8.18 1jfjA9 GLY 90 HA2 0.00 0.09 0.36 -0.51 4.01 3.96 1jfjA9 GLY 90 HA3 0.01 0.16 0.67 -0.51 4.01 4.34 1jfjA9 LYS 91 H -0.04 0.06 -0.14 -0.55 8.42 7.75 1jfjA9 LYS 91 HA -0.15 0.05 1.03 -0.75 4.32 4.49 1jfjA9 LYS 91 HB3 -0.54 0.17 0.04 -0.04 1.79 1.42 1jfjA9 LYS 91 HG3 -0.06 -0.12 0.01 -0.04 1.46 1.26 1jfjA9 LYS 91 HD3 0.15 0.00 -0.05 -0.04 1.68 1.74 1jfjA9 LYS 91 HE3 0.01 -0.08 -0.32 -0.04 2.99 2.56 1jfjA9 LYS 91 HB2 -0.01 -0.02 -0.04 -0.04 1.87 1.77 1jfjA9 LYS 91 HG2 -0.04 0.02 -0.04 -0.04 1.46 1.35 1jfjA9 LYS 91 HD2 0.12 0.05 -0.10 -0.04 1.69 1.72 1jfjA9 LYS 91 HE2 0.04 -0.08 -0.01 -0.04 2.99 2.90 1jfjA9 LEU 92 H -0.37 0.58 0.24 -0.55 8.37 8.28 1jfjA9 LEU 92 HA -0.19 0.19 0.91 -0.75 4.35 4.50 1jfjA9 LEU 92 HB3 -0.14 -0.03 0.06 -0.04 1.64 1.48 1jfjA9 LEU 92 HG 0.00 0.04 -0.11 -0.04 1.64 1.54 1jfjA9 LEU 92 HD13 -0.15 0.02 -0.03 -0.04 0.93 0.73 1jfjA9 LEU 92 HD23 -0.04 0.01 -0.43 -0.04 0.89 0.39 1jfjA9 LEU 92 HB2 -0.19 0.00 -0.08 -0.04 1.64 1.33 1jfjA9 THR 93 H -0.15 0.15 0.19 -0.55 8.28 7.92 1jfjA9 THR 93 HA -0.19 0.12 0.84 -0.75 4.39 4.41 1jfjA9 THR 93 HB -0.01 0.18 0.28 -0.04 4.32 4.73 1jfjA9 THR 93 HG23 -0.02 0.07 -0.17 -0.04 1.22 1.06 1jfjA9 LYS 94 H -0.06 0.42 0.08 -0.55 8.42 8.31 1jfjA9 LYS 94 HA -0.11 0.14 0.53 -0.75 4.32 4.13 1jfjA9 LYS 94 HB3 -0.04 0.07 0.16 -0.04 1.79 1.94 1jfjA9 LYS 94 HG3 -0.06 0.07 0.01 -0.04 1.46 1.43 1jfjA9 LYS 94 HD3 -0.02 -0.02 -0.35 -0.04 1.68 1.25 1jfjA9 LYS 94 HE3 -0.02 0.05 -0.03 -0.04 2.99 2.95 1jfjA9 LYS 94 HB2 -0.09 -0.00 0.04 -0.04 1.87 1.77 1jfjA9 LYS 94 HG2 -0.06 -0.05 0.05 -0.04 1.46 1.36 1jfjA9 LYS 94 HD2 -0.02 0.04 -0.04 -0.04 1.69 1.63 1jfjA9 LYS 94 HE2 -0.03 -0.00 -0.02 -0.04 2.99 2.90 1jfjA9 GLU 95 H -0.02 0.16 0.04 -0.55 8.60 8.24 1jfjA9 GLU 95 HA 0.01 0.17 0.51 -0.75 4.29 4.23 1jfjA9 GLU 95 HB3 0.01 0.06 0.10 -0.04 1.99 2.12 1jfjA9 GLU 95 HG3 0.01 -0.33 0.11 -0.04 2.34 2.09 1jfjA9 GLU 95 HB2 0.03 0.09 0.03 -0.04 2.09 2.20 1jfjA9 GLU 95 HG2 0.02 0.11 0.06 -0.04 2.34 2.49 1jfjA9 GLU 96 H -0.01 -0.03 -0.27 -0.55 8.60 7.74 1jfjA9 GLU 96 HA 0.08 0.19 0.46 -0.75 4.29 4.26 1jfjA9 GLU 96 HB3 -0.07 -0.24 0.12 -0.04 1.99 1.76 1jfjA9 GLU 96 HG3 -0.04 0.06 0.08 -0.04 2.34 2.39 1jfjA9 GLU 96 HB2 -0.02 0.06 0.08 -0.04 2.09 2.16 1jfjA9 GLU 96 HG2 -0.24 0.03 -0.12 -0.04 2.34 1.97 1jfjA9 VAL 97 H -0.02 0.34 -0.30 -0.55 8.24 7.71 1jfjA9 VAL 97 HA 0.15 0.11 0.50 -0.75 4.13 4.14 1jfjA9 VAL 97 HB -0.10 0.10 0.23 -0.04 2.12 2.31 1jfjA9 VAL 97 HG13 -0.32 0.00 -0.18 -0.04 0.97 0.43 1jfjA9 VAL 97 HG23 -0.03 -0.03 -0.02 -0.04 0.95 0.82 1jfjA9 THR 98 H -0.00 0.60 -0.05 -0.55 8.28 8.27 1jfjA9 THR 98 HA 0.04 -0.02 0.29 -0.75 4.39 3.95 1jfjA9 THR 98 HB -0.02 0.04 0.15 -0.04 4.32 4.44 1jfjA9 THR 98 HG23 0.03 -0.05 0.02 -0.04 1.22 1.18 1jfjA9 SER 99 H 0.13 0.27 -0.64 -0.55 8.46 7.67 1jfjA9 SER 99 HA 0.11 0.04 0.42 -0.75 4.49 4.31 1jfjA9 SER 99 HB3 0.19 -0.02 0.22 -0.04 3.93 4.28 1jfjA9 SER 99 HB2 0.10 0.05 0.14 -0.04 3.95 4.20 1jfjA9 PHE 100 H 0.44 0.54 -0.05 -0.55 8.34 8.71 1jfjA9 PHE 100 HA 0.07 0.05 0.38 -0.75 4.62 4.36 1jfjA9 PHE 100 HB3 0.16 -0.03 -0.02 -0.04 3.06 3.13 1jfjA9 PHE 100 HD2 0.05 -0.04 0.04 -0.04 7.28 7.30 1jfjA9 PHE 100 HE2 0.03 0.01 0.07 -0.04 7.38 7.45 1jfjA9 PHE 100 HZ 0.03 0.07 0.12 -0.04 7.32 7.50 1jfjA9 PHE 100 HB2 0.20 0.21 0.30 -0.04 3.15 3.81 1jfjA9 PHE 101 H 0.58 0.67 -0.23 -0.55 8.34 8.80 1jfjA9 PHE 101 HA 0.13 0.07 0.45 -0.75 4.62 4.52 1jfjA9 PHE 101 HB3 0.10 -0.15 -0.08 -0.04 3.06 2.88 1jfjA9 PHE 101 HD2 0.13 0.05 0.03 -0.04 7.28 7.46 1jfjA9 PHE 101 HE2 0.15 -0.01 -0.03 -0.04 7.38 7.46 1jfjA9 PHE 101 HZ 0.17 0.01 -0.04 -0.04 7.32 7.42 1jfjA9 PHE 101 HB2 0.11 0.16 0.04 -0.04 3.15 3.43 1jfjA9 LYS 102 H 0.21 0.43 -0.46 -0.55 8.42 8.05 1jfjA9 LYS 102 HA 0.12 -0.18 0.34 -0.75 4.32 3.84 1jfjA9 LYS 102 HB3 0.06 0.14 0.09 -0.04 1.79 2.04 1jfjA9 LYS 102 HG3 0.06 -0.07 0.04 -0.04 1.46 1.45 1jfjA9 LYS 102 HD3 0.03 0.05 -0.02 -0.04 1.68 1.71 1jfjA9 LYS 102 HE3 0.01 -0.03 -0.04 -0.04 2.99 2.90 1jfjA9 LYS 102 HB2 0.10 0.15 0.30 -0.04 1.87 2.39 1jfjA9 LYS 102 HG2 0.05 -0.05 0.07 -0.04 1.46 1.49 1jfjA9 LYS 102 HD2 0.03 -0.05 -0.01 -0.04 1.69 1.62 1jfjA9 LYS 102 HE2 0.02 -0.01 -0.07 -0.04 2.99 2.88 1jfjA9 LYS 103 H 0.04 0.33 -0.82 -0.55 8.42 7.42 1jfjA9 LYS 103 HA -0.05 -0.01 0.29 -0.75 4.32 3.80 1jfjA9 LYS 103 HB3 -0.13 -0.06 0.01 -0.04 1.79 1.58 1jfjA9 LYS 103 HG3 -0.14 0.11 0.11 -0.04 1.46 1.50 1jfjA9 LYS 103 HD3 -0.11 -0.03 0.04 -0.04 1.68 1.54 1jfjA9 LYS 103 HE3 -0.14 -0.03 0.02 -0.04 2.99 2.80 1jfjA9 LYS 103 HB2 -0.06 0.14 0.14 -0.04 1.87 2.05 1jfjA9 LYS 103 HG2 -0.09 -0.05 0.06 -0.04 1.46 1.34 1jfjA9 LYS 103 HD2 -0.13 -0.02 0.03 -0.04 1.69 1.53 1jfjA9 LYS 103 HE2 -0.22 0.04 0.05 -0.04 2.99 2.82 1jfjA9 HIS 104 H 0.14 0.77 -0.24 -0.55 8.41 8.53 1jfjA9 HIS 104 HA 0.01 0.19 0.91 -0.75 4.63 4.97 1jfjA9 HIS 104 HB3 0.04 -0.12 -0.02 -0.04 3.20 3.06 1jfjA9 HIS 104 HD2 -0.06 -0.00 -0.02 -0.04 6.97 6.84 1jfjA9 HIS 104 HE1 -0.01 -0.01 0.01 -0.04 7.75 7.70 1jfjA9 HIS 104 HB2 0.03 0.06 0.14 -0.04 3.26 3.44 1jfjA9 GLY 105 H 0.16 0.12 0.03 -0.55 8.43 8.19 1jfjA9 GLY 105 HA2 0.09 0.02 0.32 -0.51 4.01 3.92 1jfjA9 GLY 105 HA3 0.08 0.21 0.73 -0.51 4.01 4.51 1jfjA9 ILE 106 H 0.17 0.13 -0.10 -0.55 8.25 7.90 1jfjA9 ILE 106 HA 0.08 0.16 0.46 -0.75 4.18 4.13 1jfjA9 ILE 106 HB 0.09 -0.06 0.15 -0.04 1.89 2.03 1jfjA9 ILE 106 HG13 0.30 -0.01 0.08 -0.04 1.21 1.54 1jfjA9 ILE 106 HG23 0.05 0.04 -0.04 -0.04 0.93 0.94 1jfjA9 ILE 106 HD13 0.26 0.02 0.05 -0.04 0.88 1.17 1jfjA9 ILE 106 HG12 0.26 -0.05 0.02 -0.04 1.49 1.68 1jfjA9 GLU 107 H 0.06 0.91 0.18 -0.55 8.60 9.20 1jfjA9 GLU 107 HA 0.04 0.03 0.23 -0.75 4.29 3.84 1jfjA9 GLU 107 HB3 0.02 -0.00 -0.04 -0.04 1.99 1.92 1jfjA9 GLU 107 HG3 0.03 -0.02 0.05 -0.04 2.34 2.37 1jfjA9 GLU 107 HB2 0.03 0.15 0.18 -0.04 2.09 2.41 1jfjA9 GLU 107 HG2 0.02 -0.03 0.04 -0.04 2.34 2.32 1jfjA9 LYS 108 H 0.04 0.08 -0.68 -0.55 8.42 7.30 1jfjA9 LYS 108 HA 0.02 0.05 0.35 -0.75 4.32 3.98 1jfjA9 LYS 108 HB3 0.04 0.02 0.04 -0.04 1.79 1.85 1jfjA9 LYS 108 HG3 0.02 -0.07 -0.07 -0.04 1.46 1.30 1jfjA9 LYS 108 HD3 0.02 -0.03 0.03 -0.04 1.68 1.66 1jfjA9 LYS 108 HE3 0.02 0.02 -0.01 -0.04 2.99 2.98 1jfjA9 LYS 108 HB2 0.03 0.04 0.06 -0.04 1.87 1.95 1jfjA9 LYS 108 HG2 0.03 0.05 -0.05 -0.04 1.46 1.45 1jfjA9 LYS 108 HD2 0.02 0.02 -0.00 -0.04 1.69 1.69 1jfjA9 LYS 108 HE2 0.02 -0.01 0.00 -0.04 2.99 2.96 1jfjA9 VAL 109 H 0.03 0.65 -0.06 -0.55 8.24 8.31 1jfjA9 VAL 109 HA -0.05 0.02 0.34 -0.75 4.13 3.68 1jfjA9 VAL 109 HB 0.02 0.05 0.12 -0.04 2.12 2.26 1jfjA9 VAL 109 HG13 -0.15 -0.01 -0.24 -0.04 0.97 0.53 1jfjA9 VAL 109 HG23 -0.59 -0.00 -0.01 -0.04 0.95 0.30 1jfjA9 ALA 110 H -0.02 0.46 -0.48 -0.55 8.40 7.80 1jfjA9 ALA 110 HA -0.07 -0.03 0.43 -0.75 4.34 3.91 1jfjA9 ALA 110 HB3 -0.01 -0.02 0.12 -0.04 1.41 1.46 1jfjA9 GLU 111 H -0.01 0.40 0.00 -0.55 8.60 8.45 1jfjA9 GLU 111 HA -0.02 0.03 0.48 -0.75 4.29 4.03 1jfjA9 GLU 111 HB3 0.00 0.07 0.12 -0.04 1.99 2.14 1jfjA9 GLU 111 HG3 -0.00 -0.02 0.06 -0.04 2.34 2.33 1jfjA9 GLU 111 HB2 0.00 -0.02 0.12 -0.04 2.09 2.15 1jfjA9 GLU 111 HG2 0.00 0.01 -0.08 -0.04 2.34 2.23 1jfjA9 GLN 112 H -0.01 0.64 -0.02 -0.55 8.47 8.53 1jfjA9 GLN 112 HA 0.02 0.06 0.35 -0.75 4.36 4.04 1jfjA9 GLN 112 HB3 0.06 0.01 -0.03 -0.04 2.02 2.02 1jfjA9 GLN 112 HG3 0.03 -0.05 -0.11 -0.04 2.39 2.22 1jfjA9 GLN 112 HE21 0.04 -0.02 -0.04 -0.04 6.97 6.92 1jfjA9 GLN 112 HE22 0.05 0.03 -0.02 -0.04 7.69 7.71 1jfjA9 GLN 112 HB2 -0.01 0.02 0.09 -0.04 2.15 2.21 1jfjA9 GLN 112 HG2 0.03 -0.03 -0.02 -0.04 2.40 2.34 1jfjA9 VAL 113 H -0.08 0.53 -0.37 -0.55 8.24 7.77 1jfjA9 VAL 113 HA -0.19 0.05 0.48 -0.75 4.13 3.70 1jfjA9 VAL 113 HB -0.12 0.20 0.24 -0.04 2.12 2.40 1jfjA9 VAL 113 HG13 -0.16 -0.05 -0.10 -0.04 0.97 0.61 1jfjA9 VAL 113 HG23 -0.21 0.02 -0.01 -0.04 0.95 0.72 1jfjA9 MET 114 H -0.06 0.61 -0.00 -0.55 8.47 8.47 1jfjA9 MET 114 HA -0.07 -0.11 0.37 -0.75 4.52 3.96 1jfjA9 MET 114 HB3 -0.02 0.05 -0.02 -0.04 2.03 2.00 1jfjA9 MET 114 HG3 -0.04 -0.11 0.06 -0.04 2.56 2.43 1jfjA9 MET 114 HE3 -0.01 0.01 -0.02 -0.04 2.10 2.03 1jfjA9 MET 114 HB2 -0.03 0.15 0.26 -0.04 2.15 2.48 1jfjA9 MET 114 HG2 -0.03 0.00 0.03 -0.04 2.63 2.59 1jfjA9 LYS 115 H -0.03 0.51 -0.33 -0.55 8.42 8.03 1jfjA9 LYS 115 HA -0.00 0.05 0.49 -0.75 4.32 4.11 1jfjA9 LYS 115 HB3 0.04 -0.01 0.02 -0.04 1.79 1.80 1jfjA9 LYS 115 HG3 0.01 -0.05 -0.04 -0.04 1.46 1.34 1jfjA9 LYS 115 HD3 0.01 0.02 -0.01 -0.04 1.68 1.65 1jfjA9 LYS 115 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.92 1jfjA9 LYS 115 HB2 0.03 0.07 0.06 -0.04 1.87 1.99 1jfjA9 LYS 115 HG2 -0.00 0.02 0.01 -0.04 1.46 1.45 1jfjA9 LYS 115 HD2 0.01 -0.00 -0.01 -0.04 1.69 1.66 1jfjA9 LYS 115 HE2 0.00 -0.02 -0.03 -0.04 2.99 2.90 1jfjA9 ALA 116 H -0.07 0.27 -0.31 -0.55 8.40 7.75 1jfjA9 ALA 116 HA 0.11 0.06 0.41 -0.75 4.34 4.18 1jfjA9 ALA 116 HB3 -0.58 -0.02 0.15 -0.04 1.41 0.92 1jfjA9 ASP 117 H -0.18 0.76 0.01 -0.55 8.40 8.44 1jfjA9 ASP 117 HA -0.19 -0.03 0.32 -0.75 4.63 3.98 1jfjA9 ASP 117 HB3 -0.08 0.09 0.06 -0.04 2.70 2.74 1jfjA9 ASP 117 HB2 -0.13 0.10 0.09 -0.04 2.71 2.73 1jfjA9 ALA 118 H -0.05 0.40 -0.27 -0.55 8.40 7.93 1jfjA9 ALA 118 HA -0.01 0.06 0.33 -0.75 4.34 3.97 1jfjA9 ALA 118 HB3 0.01 0.06 0.01 -0.04 1.41 1.45 1jfjA9 ASN 119 H -0.03 0.88 0.10 -0.55 8.53 8.93 1jfjA9 ASN 119 HA -0.01 0.05 0.32 -0.75 4.76 4.36 1jfjA9 ASN 119 HB3 -0.02 0.01 -0.01 -0.04 2.79 2.73 1jfjA9 ASN 119 HD21 -0.01 -0.01 0.08 -0.04 7.03 7.05 1jfjA9 ASN 119 HD22 -0.01 -0.01 0.09 -0.04 7.74 7.78 1jfjA9 ASN 119 HB2 -0.02 -0.20 -0.06 -0.04 2.88 2.56 1jfjA9 GLY 120 H -0.03 -0.12 -0.57 -0.55 8.43 7.16 1jfjA9 GLY 120 HA2 -0.03 -0.06 0.20 -0.51 4.01 3.61 1jfjA9 GLY 120 HA3 -0.02 0.23 0.54 -0.51 4.01 4.24 1jfjA9 ASP 121 H -0.03 -0.20 0.08 -0.55 8.40 7.71 1jfjA9 ASP 121 HA -0.02 0.31 0.85 -0.75 4.63 5.02 1jfjA9 ASP 121 HB3 -0.02 0.15 -0.13 -0.04 2.70 2.65 1jfjA9 ASP 121 HB2 -0.01 0.03 -0.08 -0.04 2.71 2.61 1jfjA9 GLY 122 H -0.02 -0.06 0.19 -0.55 8.43 7.99 1jfjA9 GLY 122 HA2 -0.04 -0.01 0.34 -0.51 4.01 3.78 1jfjA9 GLY 122 HA3 -0.00 0.26 0.87 -0.51 4.01 4.62 1jfjA9 TYR 123 H 0.02 0.09 0.11 -0.55 8.29 7.95 1jfjA9 TYR 123 HA -0.10 0.03 0.80 -0.75 4.56 4.54 1jfjA9 TYR 123 HB3 -0.07 -0.04 -0.03 -0.04 2.98 2.81 1jfjA9 TYR 123 HD2 -0.06 -0.05 -0.16 -0.04 7.15 6.84 1jfjA9 TYR 123 HE2 -0.04 -0.04 -0.13 -0.04 6.85 6.60 1jfjA9 TYR 123 HB2 -0.06 0.12 -0.24 -0.04 3.06 2.84 1jfjA9 ILE 124 H -0.48 0.60 0.28 -0.55 8.25 8.11 1jfjA9 ILE 124 HA -0.23 0.20 0.98 -0.75 4.18 4.37 1jfjA9 ILE 124 HB -0.42 -0.03 -0.13 -0.04 1.89 1.27 1jfjA9 ILE 124 HG13 -0.36 -0.06 0.08 -0.04 1.21 0.83 1jfjA9 ILE 124 HG23 -0.58 -0.02 -0.22 -0.04 0.93 0.07 1jfjA9 ILE 124 HD13 -0.98 0.03 -0.14 -0.04 0.88 -0.25 1jfjA9 ILE 124 HG12 -0.59 0.21 0.02 -0.04 1.49 1.08 1jfjA9 THR 125 H -0.22 0.12 0.15 -0.55 8.28 7.78 1jfjA9 THR 125 HA -0.20 0.20 1.05 -0.75 4.39 4.68 1jfjA9 THR 125 HB -0.01 0.10 0.16 -0.04 4.32 4.52 1jfjA9 THR 125 HG23 0.03 0.06 -0.13 -0.04 1.22 1.14 1jfjA9 LEU 126 H -0.01 0.28 0.27 -0.55 8.37 8.36 1jfjA9 LEU 126 HA 0.10 0.18 0.62 -0.75 4.35 4.50 1jfjA9 LEU 126 HB3 0.04 -0.04 0.12 -0.04 1.64 1.72 1jfjA9 LEU 126 HG 0.05 -0.04 0.05 -0.04 1.64 1.66 1jfjA9 LEU 126 HD13 0.05 -0.02 -0.08 -0.04 0.93 0.84 1jfjA9 LEU 126 HD23 0.03 0.00 0.05 -0.04 0.89 0.94 1jfjA9 LEU 126 HB2 0.02 0.21 0.31 -0.04 1.64 2.14 1jfjA9 GLU 127 H 0.03 0.18 0.15 -0.55 8.60 8.41 1jfjA9 GLU 127 HA 0.05 0.09 0.41 -0.75 4.29 4.09 1jfjA9 GLU 127 HB3 0.03 0.05 0.16 -0.04 1.99 2.19 1jfjA9 GLU 127 HG3 0.03 0.09 -0.17 -0.04 2.34 2.24 1jfjA9 GLU 127 HB2 0.03 0.07 0.08 -0.04 2.09 2.23 1jfjA9 GLU 127 HG2 0.02 -0.27 0.08 -0.04 2.34 2.13 1jfjA9 GLU 128 H 0.01 -0.00 -0.43 -0.55 8.60 7.64 1jfjA9 GLU 128 HA 0.03 0.12 0.39 -0.75 4.29 4.08 1jfjA9 GLU 128 HB3 -0.10 -0.21 0.05 -0.04 1.99 1.68 1jfjA9 GLU 128 HG3 -0.02 0.06 0.09 -0.04 2.34 2.43 1jfjA9 GLU 128 HB2 -0.02 0.04 0.07 -0.04 2.09 2.14 1jfjA9 GLU 128 HG2 -0.17 0.06 -0.15 -0.04 2.34 2.03 1jfjA9 PHE 129 H 0.11 0.25 -0.49 -0.55 8.34 7.67 1jfjA9 PHE 129 HA -0.00 0.08 0.48 -0.75 4.62 4.43 1jfjA9 PHE 129 HB3 -0.08 -0.01 0.03 -0.04 3.06 2.96 1jfjA9 PHE 129 HD2 -0.17 0.01 0.01 -0.04 7.28 7.09 1jfjA9 PHE 129 HE2 -0.39 -0.00 -0.06 -0.04 7.38 6.88 1jfjA9 PHE 129 HZ -0.33 -0.02 -0.06 -0.04 7.32 6.87 1jfjA9 PHE 129 HB2 -0.15 0.21 0.35 -0.04 3.15 3.52 1jfjA9 LEU 130 H 0.16 0.42 -0.05 -0.55 8.37 8.35 1jfjA9 LEU 130 HA 0.11 0.06 0.45 -0.75 4.35 4.22 1jfjA9 LEU 130 HB3 0.07 0.05 0.18 -0.04 1.64 1.89 1jfjA9 LEU 130 HG 0.05 0.01 -0.02 -0.04 1.64 1.64 1jfjA9 LEU 130 HD13 0.04 -0.01 -0.04 -0.04 0.93 0.87 1jfjA9 LEU 130 HD23 0.04 -0.00 -0.06 -0.04 0.89 0.82 1jfjA9 LEU 130 HB2 0.08 -0.00 0.08 -0.04 1.64 1.75 1jfjA9 GLU 131 H 0.10 0.56 0.01 -0.55 8.60 8.73 1jfjA9 GLU 131 HA 0.05 0.03 0.39 -0.75 4.29 4.00 1jfjA9 GLU 131 HB3 0.06 0.03 -0.03 -0.04 1.99 2.01 1jfjA9 GLU 131 HG3 0.04 -0.02 0.04 -0.04 2.34 2.36 1jfjA9 GLU 131 HB2 0.07 0.08 0.14 -0.04 2.09 2.34 1jfjA9 GLU 131 HG2 0.03 0.01 0.02 -0.04 2.34 2.36 1jfjA9 PHE 132 H 0.24 0.34 -0.44 -0.55 8.34 7.93 1jfjA9 PHE 132 HA 0.01 0.01 0.34 -0.75 4.62 4.23 1jfjA9 PHE 132 HB3 0.11 0.06 0.21 -0.04 3.06 3.39 1jfjA9 PHE 132 HD2 0.14 0.05 0.01 -0.04 7.28 7.45 1jfjA9 PHE 132 HE2 0.08 -0.00 -0.03 -0.04 7.38 7.39 1jfjA9 PHE 132 HZ 0.03 -0.02 -0.04 -0.04 7.32 7.25 1jfjA9 PHE 132 HB2 -0.02 0.07 0.18 -0.04 3.15 3.34 1jfjA9 SER 133 H 0.13 0.35 -0.47 -0.55 8.46 7.92 1jfjA9 SER 133 HA -0.28 -0.02 0.32 -0.75 4.49 3.76 1jfjA9 SER 133 HB3 0.02 0.17 0.11 -0.04 3.93 4.19 1jfjA9 SER 133 HB2 0.06 -0.02 0.16 -0.04 3.95 4.11 1jfjA9 LEU 134 H -0.04 0.45 -0.54 -0.55 8.37 7.69 1jfjA9 LEU 134 HA -0.05 0.03 0.34 -0.75 4.35 3.91 1jfjA9 LEU 134 HB3 -0.01 0.29 0.15 -0.04 1.64 2.04 1jfjA9 LEU 134 HG -0.02 0.02 0.05 -0.04 1.64 1.65 1jfjA9 LEU 134 HD13 -0.02 -0.02 0.03 -0.04 0.93 0.89 1jfjA9 LEU 134 HD23 0.00 -0.02 0.03 -0.04 0.89 0.86 1jfjA9 LEU 134 HB2 -0.01 -0.11 0.05 -0.04 1.64 1.52