============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. HIS 15 0.900 84.128 3.169 5.895 -99.200 -91.000 HIS 21 0.900 72.925 10.042 8.624 -99.200 -91.000 PHE 37 1.000 82.381 6.063 -8.633 -99.200 -91.000 TYR 44 0.840 79.680 14.139 -1.048 -99.200 -91.000 TRP 57 1.040 90.318 -8.478 -2.630 -99.200 -91.000 TRP6 57 1.020 88.334 -9.468 -3.535 -99.200 -91.000 PHE 67 1.000 80.652 -2.497 7.331 -99.200 -91.000 PHE 72 1.000 80.675 -11.434 3.555 -99.200 -91.000 PHE 84 1.000 67.503 -7.505 -5.545 -99.200 -91.000 PHE 93 1.000 78.196 7.321 17.494 -99.200 -91.000 TYR 95 0.840 70.438 6.044 8.393 -99.200 -91.000 HIS 96 0.900 77.215 3.640 9.028 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fjdA16 GLY 28 HA2 -0.01 -0.06 0.17 -0.51 4.01 3.61 1fjdA16 GLY 28 HA3 -0.00 -0.13 0.23 -0.51 4.01 3.60 1fjdA16 SER 29 H -0.00 0.00 0.08 -0.55 8.46 7.99 1fjdA16 SER 29 HA -0.00 0.12 0.57 -0.75 4.49 4.42 1fjdA16 SER 29 HB2 -0.00 -0.01 0.06 -0.04 3.95 3.96 1fjdA16 SER 29 HB3 0.00 -0.05 0.15 -0.04 3.93 3.99 1fjdA16 GLY 30 H -0.00 0.15 0.16 -0.55 8.43 8.20 1fjdA16 GLY 30 HA2 -0.00 -0.01 0.31 -0.51 4.01 3.80 1fjdA16 GLY 30 HA3 -0.01 0.16 0.46 -0.51 4.01 4.11 1fjdA16 PRO 31 HA 0.00 -0.02 0.46 -0.51 4.44 4.37 1fjdA16 PRO 31 HB2 0.00 0.12 0.06 -0.04 2.28 2.42 1fjdA16 PRO 31 HB3 0.00 -0.00 0.13 -0.04 2.02 2.10 1fjdA16 PRO 31 HG2 -0.00 0.04 0.11 -0.04 2.03 2.13 1fjdA16 PRO 31 HG3 -0.00 0.02 0.10 -0.04 2.03 2.11 1fjdA16 PRO 31 HD2 -0.00 0.15 0.21 -0.04 3.68 4.00 1fjdA16 PRO 31 HD3 -0.00 0.10 0.19 -0.04 3.65 3.89 1fjdA16 LYS 32 H 0.01 0.03 0.22 -0.55 8.42 8.12 1fjdA16 LYS 32 HA 0.00 0.07 0.45 -0.75 4.32 4.10 1fjdA16 LYS 32 HB2 0.02 -0.06 0.21 -0.04 1.87 2.00 1fjdA16 LYS 32 HB3 0.01 0.02 0.18 -0.04 1.79 1.96 1fjdA16 LYS 32 HG2 0.01 -0.10 0.04 -0.04 1.46 1.36 1fjdA16 LYS 32 HG3 0.02 0.16 -0.08 -0.04 1.46 1.52 1fjdA16 LYS 32 HD2 0.01 -0.02 0.09 -0.04 1.69 1.72 1fjdA16 LYS 32 HD3 0.01 -0.00 0.02 -0.04 1.68 1.67 1fjdA16 LYS 32 HE2 0.02 0.06 0.02 -0.04 2.99 3.05 1fjdA16 LYS 32 HE3 0.02 -0.03 0.06 -0.04 2.99 2.99 1fjdA16 GLY 33 H 0.02 0.07 0.17 -0.55 8.43 8.14 1fjdA16 GLY 33 HA2 0.01 0.29 0.86 -0.51 4.01 4.66 1fjdA16 GLY 33 HA3 0.02 -0.07 0.34 -0.51 4.01 3.79 1fjdA16 GLY 34 H 0.03 0.15 0.08 -0.55 8.43 8.15 1fjdA16 GLY 34 HA2 0.04 0.21 0.67 -0.51 4.01 4.42 1fjdA16 GLY 34 HA3 0.04 0.03 0.33 -0.51 4.01 3.89 1fjdA16 GLY 35 H 0.07 -0.11 -0.47 -0.55 8.43 7.38 1fjdA16 GLY 35 HA2 0.14 0.01 0.32 -0.51 4.01 3.97 1fjdA16 GLY 35 HA3 0.24 0.31 0.83 -0.51 4.01 4.89 1fjdA16 ASN 36 H 0.12 0.07 0.19 -0.55 8.53 8.37 1fjdA16 ASN 36 HA 0.15 0.15 0.91 -0.75 4.76 5.22 1fjdA16 ASN 36 HB2 0.04 0.03 0.04 -0.04 2.88 2.96 1fjdA16 ASN 36 HB3 0.05 -0.00 -0.02 -0.04 2.79 2.77 1fjdA16 ASN 36 HD21 0.02 -0.04 0.02 -0.04 7.03 6.99 1fjdA16 ASN 36 HD22 -0.01 0.06 0.05 -0.04 7.74 7.81 1fjdA16 ALA 37 H 0.16 -0.01 0.20 -0.55 8.40 8.20 1fjdA16 ALA 37 HA 0.31 0.50 0.73 -0.75 4.34 5.14 1fjdA16 ALA 37 HB3 -0.04 -0.01 -0.15 -0.04 1.41 1.17 1fjdA16 VAL 38 H 0.45 0.24 0.29 -0.55 8.24 8.66 1fjdA16 VAL 38 HA 0.27 0.06 0.61 -0.75 4.13 4.31 1fjdA16 VAL 38 HB -0.13 -0.05 -0.06 -0.04 2.12 1.85 1fjdA16 VAL 38 HG13 -0.17 0.13 -0.45 -0.04 0.97 0.44 1fjdA16 VAL 38 HG23 -0.21 0.01 -0.20 -0.04 0.95 0.51 1fjdA16 LYS 39 H -0.58 -0.01 -0.34 -0.55 8.42 6.94 1fjdA16 LYS 39 HA -0.81 0.12 0.59 -0.75 4.32 3.46 1fjdA16 LYS 39 HB2 -0.84 -0.07 0.26 -0.04 1.87 1.18 1fjdA16 LYS 39 HB3 -0.44 0.12 0.31 -0.04 1.79 1.74 1fjdA16 LYS 39 HG2 -1.98 -0.08 -0.06 -0.04 1.46 -0.70 1fjdA16 LYS 39 HG3 -0.56 0.03 0.04 -0.04 1.46 0.93 1fjdA16 LYS 39 HD2 -0.39 0.07 -0.12 -0.04 1.69 1.22 1fjdA16 LYS 39 HD3 -0.69 -0.05 -0.15 -0.04 1.68 0.75 1fjdA16 LYS 39 HE2 -0.20 0.04 -0.02 -0.04 2.99 2.77 1fjdA16 LYS 39 HE3 -0.35 -0.06 0.01 -0.04 2.99 2.55 1fjdA16 VAL 40 H -0.19 0.35 -0.01 -0.55 8.24 7.84 1fjdA16 VAL 40 HA -0.09 0.38 0.78 -0.75 4.13 4.44 1fjdA16 VAL 40 HB -0.07 -0.08 -0.13 -0.04 2.12 1.81 1fjdA16 VAL 40 HG13 0.06 -0.00 -0.05 -0.04 0.97 0.94 1fjdA16 VAL 40 HG23 0.06 0.01 -0.18 -0.04 0.95 0.79 1fjdA16 ARG 41 H 0.01 0.24 0.27 -0.55 8.46 8.43 1fjdA16 ARG 41 HA 0.08 0.15 0.66 -0.75 4.34 4.48 1fjdA16 ARG 41 HB2 0.04 -0.03 0.01 -0.04 1.90 1.88 1fjdA16 ARG 41 HB3 0.02 -0.16 -0.22 -0.04 1.80 1.40 1fjdA16 ARG 41 HG2 -0.04 0.24 0.08 -0.04 1.67 1.92 1fjdA16 ARG 41 HG3 -0.04 -0.04 -0.11 -0.04 1.67 1.44 1fjdA16 ARG 41 HD2 -0.06 0.15 -0.76 -0.04 3.22 2.52 1fjdA16 ARG 41 HD3 -0.13 0.18 -0.71 -0.04 3.22 2.51 1fjdA16 HIS 42 H 0.23 0.19 0.46 -0.55 8.41 8.74 1fjdA16 HIS 42 HA 0.11 0.27 0.97 -0.75 4.63 5.23 1fjdA16 HIS 42 HB2 0.30 -0.02 -0.10 -0.04 3.26 3.40 1fjdA16 HIS 42 HB3 0.22 -0.00 -0.17 -0.04 3.20 3.20 1fjdA16 HIS 42 HD2 0.05 0.11 0.27 -0.04 6.97 7.36 1fjdA16 HIS 42 HE1 0.03 -0.05 -0.04 -0.04 7.75 7.64 1fjdA16 ILE 43 H 0.07 0.40 0.11 -0.55 8.25 8.28 1fjdA16 ILE 43 HA -0.17 0.18 0.80 -0.75 4.18 4.24 1fjdA16 ILE 43 HB 0.04 -0.00 0.11 -0.04 1.89 2.00 1fjdA16 ILE 43 HG12 -0.03 0.03 -0.12 -0.04 1.49 1.33 1fjdA16 ILE 43 HG13 -0.01 0.04 -0.45 -0.04 1.21 0.76 1fjdA16 ILE 43 HG23 0.08 0.02 -0.40 -0.04 0.93 0.59 1fjdA16 ILE 43 HD13 0.04 -0.01 -0.02 -0.04 0.88 0.85 1fjdA16 LEU 44 H 0.02 0.06 0.15 -0.55 8.37 8.05 1fjdA16 LEU 44 HA 0.24 0.25 1.15 -0.75 4.35 5.23 1fjdA16 LEU 44 HB2 0.46 0.03 -0.18 -0.04 1.64 1.91 1fjdA16 LEU 44 HB3 0.19 -0.10 -0.05 -0.04 1.64 1.63 1fjdA16 LEU 44 HG 0.20 -0.04 -0.20 -0.04 1.64 1.55 1fjdA16 LEU 44 HD13 0.42 0.08 -0.53 -0.04 0.93 0.86 1fjdA16 LEU 44 HD23 0.19 -0.01 -0.18 -0.04 0.89 0.84 1fjdA16 CYS 45 H 0.16 0.21 0.17 -0.55 8.50 8.49 1fjdA16 CYS 45 HA 0.11 0.48 0.72 -0.75 4.58 5.13 1fjdA16 CYS 45 HB2 0.25 -0.01 0.27 -0.04 2.97 3.44 1fjdA16 CYS 45 HB3 0.09 -0.30 0.18 -0.04 2.97 2.90 1fjdA16 GLU 46 H 0.09 0.36 0.25 -0.55 8.60 8.75 1fjdA16 GLU 46 HA 0.16 0.14 0.44 -0.75 4.29 4.27 1fjdA16 GLU 46 HB2 0.05 0.10 0.20 -0.04 2.09 2.40 1fjdA16 GLU 46 HB3 0.01 -0.09 0.20 -0.04 1.99 2.08 1fjdA16 GLU 46 HG2 -0.00 -0.03 -0.06 -0.04 2.34 2.20 1fjdA16 GLU 46 HG3 0.05 0.04 0.11 -0.04 2.34 2.49 1fjdA16 LYS 47 H -0.04 0.03 -0.01 -0.55 8.42 7.84 1fjdA16 LYS 47 HA -0.36 0.29 0.80 -0.75 4.32 4.30 1fjdA16 LYS 47 HB2 -0.09 -0.16 0.07 -0.04 1.87 1.66 1fjdA16 LYS 47 HB3 -0.11 0.08 0.14 -0.04 1.79 1.85 1fjdA16 LYS 47 HG2 -0.08 0.11 -0.08 -0.04 1.46 1.38 1fjdA16 LYS 47 HG3 -0.06 -0.11 -0.06 -0.04 1.46 1.19 1fjdA16 LYS 47 HD2 -0.05 -0.03 0.02 -0.04 1.69 1.59 1fjdA16 LYS 47 HD3 -0.04 0.05 0.01 -0.04 1.68 1.65 1fjdA16 LYS 47 HE2 -0.02 0.05 0.01 -0.04 2.99 2.99 1fjdA16 LYS 47 HE3 -0.03 -0.05 0.05 -0.04 2.99 2.91 1fjdA16 HIS 48 H 0.14 0.09 -0.37 -0.55 8.41 7.71 1fjdA16 HIS 48 HA -0.07 -0.03 0.38 -0.75 4.63 4.16 1fjdA16 HIS 48 HB2 -0.16 0.32 0.06 -0.04 3.26 3.45 1fjdA16 HIS 48 HB3 -0.23 -0.03 0.14 -0.04 3.20 3.03 1fjdA16 HIS 48 HD2 -0.36 0.02 -0.09 -0.04 6.97 6.49 1fjdA16 HIS 48 HE1 0.17 0.07 0.20 -0.04 7.75 8.16 1fjdA16 GLY 49 H -0.04 -0.01 -0.66 -0.55 8.43 7.18 1fjdA16 GLY 49 HA2 -0.06 0.20 0.50 -0.51 4.01 4.14 1fjdA16 GLY 49 HA3 -0.07 0.07 0.25 -0.51 4.01 3.75 1fjdA16 LYS 50 H -0.09 -0.05 -0.30 -0.55 8.42 7.43 1fjdA16 LYS 50 HA -0.27 0.20 0.87 -0.75 4.32 4.36 1fjdA16 LYS 50 HB2 -1.12 -0.02 0.03 -0.04 1.87 0.73 1fjdA16 LYS 50 HB3 -0.49 0.09 -0.10 -0.04 1.79 1.25 1fjdA16 LYS 50 HG2 -0.12 0.00 -0.00 -0.04 1.46 1.30 1fjdA16 LYS 50 HG3 -0.21 0.20 -0.01 -0.04 1.46 1.40 1fjdA16 LYS 50 HD2 -0.16 0.02 -0.20 -0.04 1.69 1.31 1fjdA16 LYS 50 HD3 -0.06 -0.30 0.05 -0.04 1.68 1.33 1fjdA16 LYS 50 HE2 -0.03 -0.16 0.07 -0.04 2.99 2.82 1fjdA16 LYS 50 HE3 -0.05 0.31 -0.03 -0.04 2.99 3.19 1fjdA16 ILE 51 H -0.05 0.02 -0.16 -0.55 8.25 7.51 1fjdA16 ILE 51 HA 0.02 0.12 0.32 -0.75 4.18 3.88 1fjdA16 ILE 51 HB 0.00 -0.04 0.16 -0.04 1.89 1.97 1fjdA16 ILE 51 HG12 -0.06 0.07 -0.03 -0.04 1.49 1.43 1fjdA16 ILE 51 HG13 -0.01 0.03 -0.16 -0.04 1.21 1.03 1fjdA16 ILE 51 HG23 -0.05 -0.04 0.06 -0.04 0.93 0.86 1fjdA16 ILE 51 HD13 0.02 0.00 -0.08 -0.04 0.88 0.78 1fjdA16 MET 52 H -0.05 0.13 -0.53 -0.55 8.47 7.47 1fjdA16 MET 52 HA -0.02 0.21 0.63 -0.75 4.52 4.59 1fjdA16 MET 52 HB2 -0.04 0.04 -0.06 -0.04 2.15 2.06 1fjdA16 MET 52 HB3 -0.03 0.08 0.03 -0.04 2.03 2.08 1fjdA16 MET 52 HG2 -0.04 0.08 -0.02 -0.04 2.63 2.60 1fjdA16 MET 52 HG3 -0.05 -0.15 -0.05 -0.04 2.56 2.27 1fjdA16 MET 52 HE3 -0.08 -0.03 -0.27 -0.04 2.10 1.68 1fjdA16 GLU 53 H -0.08 0.04 -0.23 -0.55 8.60 7.78 1fjdA16 GLU 53 HA 0.02 0.06 0.45 -0.75 4.29 4.07 1fjdA16 GLU 53 HB2 -0.20 -0.01 0.27 -0.04 2.09 2.10 1fjdA16 GLU 53 HB3 -0.23 0.03 0.04 -0.04 1.99 1.78 1fjdA16 GLU 53 HG2 0.07 -0.03 0.09 -0.04 2.34 2.43 1fjdA16 GLU 53 HG3 -0.02 0.02 0.08 -0.04 2.34 2.37 1fjdA16 ALA 54 H 0.04 0.70 -0.43 -0.55 8.40 8.16 1fjdA16 ALA 54 HA 0.28 -0.03 0.37 -0.75 4.34 4.20 1fjdA16 ALA 54 HB3 0.17 0.05 -0.04 -0.04 1.41 1.54 1fjdA16 MET 55 H 0.03 0.06 -0.51 -0.55 8.47 7.50 1fjdA16 MET 55 HA -0.01 0.12 0.38 -0.75 4.52 4.25 1fjdA16 MET 55 HB2 -0.01 0.02 0.28 -0.04 2.15 2.41 1fjdA16 MET 55 HB3 -0.01 0.00 0.03 -0.04 2.03 2.01 1fjdA16 MET 55 HG2 0.01 -0.03 0.07 -0.04 2.63 2.64 1fjdA16 MET 55 HG3 -0.00 0.05 0.11 -0.04 2.56 2.67 1fjdA16 MET 55 HE3 -0.01 -0.02 -0.03 -0.04 2.10 2.00 1fjdA16 GLU 56 H 0.01 0.67 -0.16 -0.55 8.60 8.57 1fjdA16 GLU 56 HA -0.02 0.10 0.48 -0.75 4.29 4.10 1fjdA16 GLU 56 HB2 0.01 -0.04 0.26 -0.04 2.09 2.27 1fjdA16 GLU 56 HB3 -0.01 -0.02 0.03 -0.04 1.99 1.95 1fjdA16 GLU 56 HG2 -0.01 0.01 -0.02 -0.04 2.34 2.28 1fjdA16 GLU 56 HG3 -0.01 0.04 -0.04 -0.04 2.34 2.29 1fjdA16 LYS 57 H 0.02 0.50 0.15 -0.55 8.42 8.53 1fjdA16 LYS 57 HA -0.06 -0.06 0.37 -0.75 4.32 3.81 1fjdA16 LYS 57 HB2 0.01 0.25 0.21 -0.04 1.87 2.29 1fjdA16 LYS 57 HB3 -0.16 0.00 -0.03 -0.04 1.79 1.56 1fjdA16 LYS 57 HG2 0.00 -0.04 0.09 -0.04 1.46 1.48 1fjdA16 LYS 57 HG3 0.15 0.05 0.11 -0.04 1.46 1.72 1fjdA16 LYS 57 HD2 -0.10 -0.03 -0.04 -0.04 1.69 1.48 1fjdA16 LYS 57 HD3 -0.15 -0.06 -0.01 -0.04 1.68 1.43 1fjdA16 LYS 57 HE2 -0.03 -0.05 0.01 -0.04 2.99 2.88 1fjdA16 LYS 57 HE3 0.02 0.03 0.02 -0.04 2.99 3.02 1fjdA16 LEU 58 H -0.14 0.31 -0.44 -0.55 8.37 7.55 1fjdA16 LEU 58 HA -0.80 0.06 0.36 -0.75 4.35 3.22 1fjdA16 LEU 58 HB2 -0.14 0.18 0.06 -0.04 1.64 1.70 1fjdA16 LEU 58 HB3 -0.30 -0.10 -0.01 -0.04 1.64 1.18 1fjdA16 LEU 58 HG -0.18 -0.13 0.14 -0.04 1.64 1.44 1fjdA16 LEU 58 HD13 -0.02 -0.09 -0.01 -0.04 0.93 0.77 1fjdA16 LEU 58 HD23 -0.57 0.05 0.12 -0.04 0.89 0.45 1fjdA16 LYS 59 H -0.10 0.32 -0.29 -0.55 8.42 7.79 1fjdA16 LYS 59 HA -0.03 0.04 0.58 -0.75 4.32 4.16 1fjdA16 LYS 59 HB2 -0.01 -0.07 0.12 -0.04 1.87 1.87 1fjdA16 LYS 59 HB3 -0.03 0.08 0.20 -0.04 1.79 2.01 1fjdA16 LYS 59 HG2 -0.04 0.04 0.46 -0.04 1.46 1.88 1fjdA16 LYS 59 HG3 -0.03 -0.04 -0.28 -0.04 1.46 1.07 1fjdA16 LYS 59 HD2 -0.02 -0.02 -0.01 -0.04 1.69 1.61 1fjdA16 LYS 59 HD3 -0.02 0.01 -0.16 -0.04 1.68 1.48 1fjdA16 LYS 59 HE2 -0.02 -0.07 -0.07 -0.04 2.99 2.79 1fjdA16 LYS 59 HE3 -0.02 -0.04 -0.04 -0.04 2.99 2.85 1fjdA16 SER 60 H -0.07 1.02 0.02 -0.55 8.46 8.89 1fjdA16 SER 60 HA -0.02 0.02 0.47 -0.75 4.49 4.21 1fjdA16 SER 60 HB2 -0.05 -0.14 0.02 -0.04 3.95 3.74 1fjdA16 SER 60 HB3 -0.02 -0.05 -0.03 -0.04 3.93 3.78 1fjdA16 GLY 61 H -0.09 0.23 0.08 -0.55 8.43 8.10 1fjdA16 GLY 61 HA2 -0.03 0.08 0.19 -0.51 4.01 3.74 1fjdA16 GLY 61 HA3 -0.02 0.07 0.65 -0.51 4.01 4.20 1fjdA16 MET 62 H -0.15 0.90 0.35 -0.55 8.47 9.02 1fjdA16 MET 62 HA -0.06 0.13 0.81 -0.75 4.52 4.64 1fjdA16 MET 62 HB2 -0.10 -0.02 0.25 -0.04 2.15 2.23 1fjdA16 MET 62 HB3 -0.13 -0.02 0.03 -0.04 2.03 1.86 1fjdA16 MET 62 HG2 -0.04 -0.03 0.04 -0.04 2.63 2.56 1fjdA16 MET 62 HG3 -0.05 -0.04 0.10 -0.04 2.56 2.53 1fjdA16 MET 62 HE3 -0.02 -0.01 -0.05 -0.04 2.10 1.98 1fjdA16 ARG 63 H -0.08 0.06 0.13 -0.55 8.46 8.02 1fjdA16 ARG 63 HA 0.01 0.05 0.37 -0.75 4.34 4.01 1fjdA16 ARG 63 HB2 -0.14 -0.06 0.04 -0.04 1.90 1.70 1fjdA16 ARG 63 HB3 -0.05 -0.28 0.10 -0.04 1.80 1.52 1fjdA16 ARG 63 HG2 -0.03 0.03 0.10 -0.04 1.67 1.72 1fjdA16 ARG 63 HG3 -0.04 0.09 0.16 -0.04 1.67 1.84 1fjdA16 ARG 63 HD2 -0.06 0.06 0.08 -0.04 3.22 3.25 1fjdA16 ARG 63 HD3 -0.11 -0.09 0.03 -0.04 3.22 3.01 1fjdA16 PHE 64 H 0.17 0.03 0.23 -0.55 8.34 8.21 1fjdA16 PHE 64 HA -0.06 0.25 0.72 -0.75 4.62 4.78 1fjdA16 PHE 64 HB2 -0.04 -0.10 0.20 -0.04 3.15 3.17 1fjdA16 PHE 64 HB3 -0.04 0.05 0.01 -0.04 3.06 3.04 1fjdA16 PHE 64 HD2 -0.03 -0.05 -0.00 -0.04 7.28 7.15 1fjdA16 PHE 64 HE2 -0.02 0.00 -0.01 -0.04 7.38 7.31 1fjdA16 PHE 64 HZ -0.02 0.07 0.02 -0.04 7.32 7.35 1fjdA16 ASN 65 H 0.08 -0.05 0.13 -0.55 8.53 8.14 1fjdA16 ASN 65 HA 0.01 0.44 0.42 -0.75 4.76 4.88 1fjdA16 ASN 65 HB2 0.00 -0.09 -0.00 -0.04 2.88 2.75 1fjdA16 ASN 65 HB3 0.03 0.02 0.17 -0.04 2.79 2.97 1fjdA16 ASN 65 HD21 0.03 0.06 0.12 -0.04 7.03 7.20 1fjdA16 ASN 65 HD22 0.01 0.09 0.08 -0.04 7.74 7.88 1fjdA16 GLU 66 H -0.05 0.02 -0.08 -0.55 8.60 7.95 1fjdA16 GLU 66 HA -0.07 0.08 0.31 -0.75 4.29 3.87 1fjdA16 GLU 66 HB2 -0.15 -0.06 0.06 -0.04 2.09 1.90 1fjdA16 GLU 66 HB3 -0.10 0.09 0.02 -0.04 1.99 1.96 1fjdA16 GLU 66 HG2 -0.04 -0.13 0.11 -0.04 2.34 2.24 1fjdA16 GLU 66 HG3 -0.04 0.08 0.06 -0.04 2.34 2.40 1fjdA16 VAL 67 H -0.30 0.12 -0.50 -0.55 8.24 7.00 1fjdA16 VAL 67 HA -1.63 0.00 0.24 -0.75 4.13 1.98 1fjdA16 VAL 67 HB -0.40 0.03 -0.05 -0.04 2.12 1.66 1fjdA16 VAL 67 HG13 -0.72 0.04 -0.07 -0.04 0.97 0.17 1fjdA16 VAL 67 HG23 -0.23 0.16 -0.26 -0.04 0.95 0.58 1fjdA16 ALA 68 H -0.13 0.36 -0.21 -0.55 8.40 7.88 1fjdA16 ALA 68 HA 0.02 -0.08 0.16 -0.75 4.34 3.70 1fjdA16 ALA 68 HB3 -0.01 -0.02 -0.03 -0.04 1.41 1.30 1fjdA16 ALA 69 H -0.06 0.73 -0.87 -0.55 8.40 7.65 1fjdA16 ALA 69 HA -0.00 -0.13 0.29 -0.75 4.34 3.75 1fjdA16 ALA 69 HB3 -0.02 -0.07 0.18 -0.04 1.41 1.47 1fjdA16 GLN 70 H 0.05 0.29 0.13 -0.55 8.47 8.40 1fjdA16 GLN 70 HA 0.07 0.18 0.66 -0.75 4.36 4.52 1fjdA16 GLN 70 HB2 0.12 -0.03 0.10 -0.04 2.15 2.30 1fjdA16 GLN 70 HB3 0.14 -0.04 -0.10 -0.04 2.02 1.98 1fjdA16 GLN 70 HG2 0.05 -0.00 -0.12 -0.04 2.40 2.28 1fjdA16 GLN 70 HG3 0.05 -0.05 -0.03 -0.04 2.39 2.33 1fjdA16 GLN 70 HE21 0.03 -0.00 0.02 -0.04 6.97 6.97 1fjdA16 GLN 70 HE22 0.03 -0.06 -0.02 -0.04 7.69 7.61 1fjdA16 TYR 71 H 0.39 0.62 0.03 -0.55 8.29 8.78 1fjdA16 TYR 71 HA 0.01 -0.13 0.21 -0.75 4.56 3.89 1fjdA16 TYR 71 HB2 -0.01 0.02 -0.89 -0.04 3.06 2.14 1fjdA16 TYR 71 HB3 -0.01 -0.06 -0.25 -0.04 2.98 2.63 1fjdA16 TYR 71 HD2 -0.02 -0.02 -0.10 -0.04 7.15 6.97 1fjdA16 TYR 71 HE2 -0.03 0.05 -0.25 -0.04 6.85 6.59 1fjdA16 SER 72 H 0.12 0.29 -1.11 -0.55 8.46 7.21 1fjdA16 SER 72 HA 0.07 -0.19 0.25 -0.75 4.49 3.87 1fjdA16 SER 72 HB2 -0.09 -0.30 0.33 -0.04 3.95 3.84 1fjdA16 SER 72 HB3 -0.02 0.00 0.20 -0.04 3.93 4.07 1fjdA16 GLU 73 H 0.03 -0.11 0.26 -0.55 8.60 8.24 1fjdA16 GLU 73 HA 0.06 0.18 0.93 -0.75 4.29 4.70 1fjdA16 GLU 73 HB2 0.11 0.05 0.01 -0.04 2.09 2.21 1fjdA16 GLU 73 HB3 0.11 -0.14 0.06 -0.04 1.99 1.98 1fjdA16 GLU 73 HG2 0.06 -0.04 -0.02 -0.04 2.34 2.30 1fjdA16 GLU 73 HG3 0.04 -0.03 -0.17 -0.04 2.34 2.14 1fjdA16 ASP 74 H 0.03 0.09 0.13 -0.55 8.40 8.09 1fjdA16 ASP 74 HA 0.03 0.06 0.45 -0.75 4.63 4.41 1fjdA16 ASP 74 HB2 0.03 0.32 -0.13 -0.04 2.71 2.89 1fjdA16 ASP 74 HB3 0.06 -0.23 0.05 -0.04 2.70 2.54 1fjdA16 LYS 75 H 0.09 0.05 0.15 -0.55 8.42 8.15 1fjdA16 LYS 75 HA 0.06 0.02 0.41 -0.75 4.32 4.07 1fjdA16 LYS 75 HB2 0.35 -0.04 0.18 -0.04 1.87 2.32 1fjdA16 LYS 75 HB3 0.24 0.09 0.05 -0.04 1.79 2.13 1fjdA16 LYS 75 HG2 0.11 0.00 0.05 -0.04 1.46 1.58 1fjdA16 LYS 75 HG3 0.23 0.05 0.03 -0.04 1.46 1.72 1fjdA16 LYS 75 HD2 0.10 0.05 0.06 -0.04 1.69 1.85 1fjdA16 LYS 75 HD3 0.06 -0.05 0.06 -0.04 1.68 1.72 1fjdA16 LYS 75 HE2 0.11 0.04 -0.18 -0.04 2.99 2.91 1fjdA16 LYS 75 HE3 0.06 0.01 -0.14 -0.04 2.99 2.88 1fjdA16 ALA 76 H 0.03 0.07 0.05 -0.55 8.40 8.01 1fjdA16 ALA 76 HA -0.03 0.22 0.43 -0.75 4.34 4.21 1fjdA16 ALA 76 HB3 0.00 0.08 -0.08 -0.04 1.41 1.37 1fjdA16 ARG 77 H 0.00 0.18 0.02 -0.55 8.46 8.10 1fjdA16 ARG 77 HA 0.01 0.01 0.38 -0.75 4.34 3.99 1fjdA16 ARG 77 HB2 0.02 -0.03 -0.21 -0.04 1.90 1.64 1fjdA16 ARG 77 HB3 0.02 0.07 0.19 -0.04 1.80 2.04 1fjdA16 ARG 77 HG2 0.01 0.09 -0.00 -0.04 1.67 1.73 1fjdA16 ARG 77 HG3 0.00 -0.01 -0.02 -0.04 1.67 1.60 1fjdA16 ARG 77 HD2 0.00 0.02 0.01 -0.04 3.22 3.22 1fjdA16 ARG 77 HD3 0.01 -0.06 0.04 -0.04 3.22 3.18 1fjdA16 GLN 78 H 0.01 0.05 0.00 -0.55 8.47 7.99 1fjdA16 GLN 78 HA 0.04 -0.08 0.25 -0.75 4.36 3.81 1fjdA16 GLN 78 HB2 -0.03 -0.01 -0.10 -0.04 2.15 1.97 1fjdA16 GLN 78 HB3 -0.01 0.21 -0.06 -0.04 2.02 2.12 1fjdA16 GLN 78 HG2 -0.01 -0.04 -0.19 -0.04 2.40 2.13 1fjdA16 GLN 78 HG3 -0.08 0.03 -0.07 -0.04 2.39 2.23 1fjdA16 GLN 78 HE21 0.09 -0.03 -0.50 -0.04 6.97 6.49 1fjdA16 GLN 78 HE22 0.03 0.08 -0.13 -0.04 7.69 7.63 1fjdA16 GLY 79 H 0.01 0.68 0.32 -0.55 8.43 8.89 1fjdA16 GLY 79 HA2 0.01 -0.00 0.20 -0.51 4.01 3.70 1fjdA16 GLY 79 HA3 0.05 0.04 0.23 -0.51 4.01 3.82 1fjdA16 GLY 80 H -0.00 0.52 0.07 -0.55 8.43 8.47 1fjdA16 GLY 80 HA2 0.11 -0.02 0.35 -0.51 4.01 3.93 1fjdA16 GLY 80 HA3 0.06 0.22 0.57 -0.51 4.01 4.35 1fjdA16 ASP 81 H 0.04 0.36 0.01 -0.55 8.40 8.27 1fjdA16 ASP 81 HA 0.00 0.19 0.43 -0.75 4.63 4.50 1fjdA16 ASP 81 HB2 -0.05 -0.01 0.10 -0.04 2.71 2.71 1fjdA16 ASP 81 HB3 -0.02 -0.03 0.08 -0.04 2.70 2.68 1fjdA16 LEU 82 H 0.08 0.61 0.57 -0.55 8.37 9.08 1fjdA16 LEU 82 HA 0.02 -0.08 0.30 -0.75 4.35 3.84 1fjdA16 LEU 82 HB2 0.03 0.06 0.15 -0.04 1.64 1.83 1fjdA16 LEU 82 HB3 -0.00 0.03 -0.02 -0.04 1.64 1.61 1fjdA16 LEU 82 HG -0.06 -0.06 0.06 -0.04 1.64 1.54 1fjdA16 LEU 82 HD13 -0.02 -0.01 0.09 -0.04 0.93 0.95 1fjdA16 LEU 82 HD23 -0.19 -0.02 -0.02 -0.04 0.89 0.62 1fjdA16 GLY 83 H -0.04 0.09 -0.52 -0.55 8.43 7.42 1fjdA16 GLY 83 HA2 -0.10 -0.07 0.27 -0.51 4.01 3.60 1fjdA16 GLY 83 HA3 0.02 0.20 0.82 -0.51 4.01 4.54 1fjdA16 TRP 84 H 0.09 0.05 0.11 -0.55 7.97 7.67 1fjdA16 TRP 84 HA 0.01 0.10 0.33 -0.75 4.62 4.31 1fjdA16 TRP 84 HB2 0.01 0.00 0.11 -0.04 3.23 3.32 1fjdA16 TRP 84 HB3 0.02 -0.00 -0.05 -0.04 3.23 3.15 1fjdA16 TRP 84 HD1 0.00 0.01 0.03 -0.04 7.22 7.22 1fjdA16 TRP 84 HE1 -0.00 0.03 -0.03 -0.04 10.20 10.15 1fjdA16 TRP 84 HE3 0.01 -0.12 -0.18 -0.04 7.59 7.25 1fjdA16 TRP 84 HZ2 -0.01 0.06 -0.08 -0.04 7.44 7.37 1fjdA16 TRP 84 HZ3 -0.01 0.21 -1.02 -0.04 7.13 6.26 1fjdA16 TRP 84 HH2 -0.01 0.51 -0.57 -0.04 7.19 7.08 1fjdA16 MET 85 H 0.32 0.03 0.37 -0.55 8.47 8.64 1fjdA16 MET 85 HA 0.17 0.16 0.79 -0.75 4.52 4.89 1fjdA16 MET 85 HB2 0.11 -0.02 0.02 -0.04 2.15 2.22 1fjdA16 MET 85 HB3 0.19 -0.02 -0.10 -0.04 2.03 2.05 1fjdA16 MET 85 HG2 0.08 0.31 -0.32 -0.04 2.63 2.66 1fjdA16 MET 85 HG3 0.07 -0.09 -0.07 -0.04 2.56 2.43 1fjdA16 MET 85 HE3 -0.01 -0.02 0.03 -0.04 2.10 2.06 1fjdA16 THR 86 H 0.17 0.21 0.13 -0.55 8.28 8.24 1fjdA16 THR 86 HA 0.39 0.28 0.86 -0.75 4.39 5.16 1fjdA16 THR 86 HB 0.13 0.21 0.10 -0.04 4.32 4.72 1fjdA16 THR 86 HG23 0.08 -0.04 0.02 -0.04 1.22 1.23 1fjdA16 ARG 87 H 0.11 0.31 0.09 -0.55 8.46 8.42 1fjdA16 ARG 87 HA -0.44 0.07 0.30 -0.75 4.34 3.51 1fjdA16 ARG 87 HB2 -1.59 0.09 0.09 -0.04 1.90 0.45 1fjdA16 ARG 87 HB3 -0.34 0.02 0.05 -0.04 1.80 1.49 1fjdA16 ARG 87 HG2 -0.29 -0.03 -0.01 -0.04 1.67 1.31 1fjdA16 ARG 87 HG3 -0.66 0.01 0.02 -0.04 1.67 1.00 1fjdA16 ARG 87 HD2 -0.22 -0.01 -0.05 -0.04 3.22 2.90 1fjdA16 ARG 87 HD3 -0.20 -0.02 -0.04 -0.04 3.22 2.92 1fjdA16 GLY 88 H -0.01 0.01 -0.67 -0.55 8.43 7.21 1fjdA16 GLY 88 HA2 -0.04 0.09 0.40 -0.51 4.01 3.94 1fjdA16 GLY 88 HA3 -0.01 0.00 0.24 -0.51 4.01 3.73 1fjdA16 SER 89 H 0.02 0.54 -0.49 -0.55 8.46 7.98 1fjdA16 SER 89 HA -0.00 0.07 0.55 -0.75 4.49 4.36 1fjdA16 SER 89 HB2 0.01 0.10 -0.15 -0.04 3.95 3.87 1fjdA16 SER 89 HB3 0.03 -0.04 0.02 -0.04 3.93 3.89 1fjdA16 MET 90 H 0.02 0.28 -0.08 -0.55 8.47 8.13 1fjdA16 MET 90 HA 0.04 0.18 0.75 -0.75 4.52 4.73 1fjdA16 MET 90 HB2 0.18 0.01 -0.16 -0.04 2.15 2.14 1fjdA16 MET 90 HB3 0.34 -0.06 0.07 -0.04 2.03 2.34 1fjdA16 MET 90 HG2 0.15 0.18 -0.14 -0.04 2.63 2.78 1fjdA16 MET 90 HG3 0.37 -0.09 -0.41 -0.04 2.56 2.39 1fjdA16 MET 90 HE3 0.25 -0.02 -0.16 -0.04 2.10 2.13 1fjdA16 VAL 91 H 0.00 0.09 -0.10 -0.55 8.24 7.69 1fjdA16 VAL 91 HA 0.01 0.04 0.34 -0.75 4.13 3.77 1fjdA16 VAL 91 HB 0.18 0.08 0.01 -0.04 2.12 2.34 1fjdA16 VAL 91 HG13 0.05 -0.05 0.12 -0.04 0.97 1.05 1fjdA16 VAL 91 HG23 -0.17 0.04 -0.26 -0.04 0.95 0.52 1fjdA16 GLY 92 H 0.05 0.12 0.16 -0.55 8.43 8.21 1fjdA16 GLY 92 HA2 0.02 0.18 0.64 -0.51 4.01 4.34 1fjdA16 GLY 92 HA3 0.03 0.07 0.38 -0.51 4.01 3.97 1fjdA16 PRO 93 HA 0.05 0.11 0.39 -0.51 4.44 4.48 1fjdA16 PRO 93 HB2 0.09 0.10 0.03 -0.04 2.28 2.45 1fjdA16 PRO 93 HB3 0.04 0.09 0.13 -0.04 2.02 2.24 1fjdA16 PRO 93 HG2 0.09 0.10 0.15 -0.04 2.03 2.33 1fjdA16 PRO 93 HG3 0.04 0.09 0.13 -0.04 2.03 2.25 1fjdA16 PRO 93 HD2 0.07 -0.11 0.29 -0.04 3.68 3.90 1fjdA16 PRO 93 HD3 0.04 0.18 0.24 -0.04 3.65 4.07 1fjdA16 PHE 94 H 0.25 0.07 -0.20 -0.55 8.34 7.90 1fjdA16 PHE 94 HA 0.06 0.04 0.29 -0.75 4.62 4.26 1fjdA16 PHE 94 HB2 0.03 -0.10 0.03 -0.04 3.15 3.07 1fjdA16 PHE 94 HB3 0.06 0.40 -0.04 -0.04 3.06 3.44 1fjdA16 PHE 94 HD2 0.03 0.02 -0.14 -0.04 7.28 7.16 1fjdA16 PHE 94 HE2 -0.02 -0.02 -0.13 -0.04 7.38 7.18 1fjdA16 PHE 94 HZ 0.02 -0.01 -0.13 -0.04 7.32 7.16 1fjdA16 GLN 95 H 0.24 0.21 -0.48 -0.55 8.47 7.90 1fjdA16 GLN 95 HA 0.49 -0.03 0.53 -0.75 4.36 4.59 1fjdA16 GLN 95 HB2 0.09 -0.14 0.01 -0.04 2.15 2.08 1fjdA16 GLN 95 HB3 0.22 0.28 0.06 -0.04 2.02 2.54 1fjdA16 GLN 95 HG2 0.06 0.17 0.24 -0.04 2.40 2.83 1fjdA16 GLN 95 HG3 -0.01 -0.02 -0.22 -0.04 2.39 2.10 1fjdA16 GLN 95 HE21 -0.03 -0.09 -0.03 -0.04 6.97 6.78 1fjdA16 GLN 95 HE22 -0.14 0.43 0.14 -0.04 7.69 8.09 1fjdA16 GLU 96 H 0.10 0.79 0.03 -0.55 8.60 8.97 1fjdA16 GLU 96 HA 0.05 -0.03 0.32 -0.75 4.29 3.88 1fjdA16 GLU 96 HB2 0.05 0.06 0.21 -0.04 2.09 2.37 1fjdA16 GLU 96 HB3 0.03 -0.02 -0.05 -0.04 1.99 1.91 1fjdA16 GLU 96 HG2 0.01 -0.01 0.06 -0.04 2.34 2.36 1fjdA16 GLU 96 HG3 0.02 -0.11 -0.10 -0.04 2.34 2.10 1fjdA16 ALA 97 H 0.06 0.29 -0.72 -0.55 8.40 7.47 1fjdA16 ALA 97 HA 0.02 0.07 0.49 -0.75 4.34 4.16 1fjdA16 ALA 97 HB3 -0.04 0.04 0.08 -0.04 1.41 1.46 1fjdA16 ALA 98 H -0.03 0.21 0.07 -0.55 8.40 8.10 1fjdA16 ALA 98 HA -0.05 0.01 0.30 -0.75 4.34 3.85 1fjdA16 ALA 98 HB3 -0.11 0.02 0.10 -0.04 1.41 1.37 1fjdA16 PHE 99 H 0.17 0.13 -0.06 -0.55 8.34 8.03 1fjdA16 PHE 99 HA 0.03 -0.07 0.30 -0.75 4.62 4.12 1fjdA16 PHE 99 HB2 0.02 0.31 0.00 -0.04 3.15 3.45 1fjdA16 PHE 99 HB3 0.02 0.01 -0.06 -0.04 3.06 2.99 1fjdA16 PHE 99 HD2 0.05 0.07 0.05 -0.04 7.28 7.41 1fjdA16 PHE 99 HE2 0.08 0.01 -0.25 -0.04 7.38 7.18 1fjdA16 PHE 99 HZ 0.08 -0.11 -0.35 -0.04 7.32 6.90 1fjdA16 ALA 100 H 0.17 0.22 -0.37 -0.55 8.40 7.87 1fjdA16 ALA 100 HA 0.05 -0.08 0.42 -0.75 4.34 3.98 1fjdA16 ALA 100 HB3 0.04 -0.02 0.20 -0.04 1.41 1.58 1fjdA16 LEU 101 H 0.03 0.55 -0.43 -0.55 8.37 7.97 1fjdA16 LEU 101 HA -0.04 0.02 0.89 -0.75 4.35 4.47 1fjdA16 LEU 101 HB2 0.00 0.09 -0.12 -0.04 1.64 1.57 1fjdA16 LEU 101 HB3 0.02 -0.13 0.04 -0.04 1.64 1.53 1fjdA16 LEU 101 HG 0.00 0.08 -0.24 -0.04 1.64 1.45 1fjdA16 LEU 101 HD13 0.01 -0.04 -0.11 -0.04 0.93 0.75 1fjdA16 LEU 101 HD23 0.07 -0.04 0.05 -0.04 0.89 0.93 1fjdA16 PRO 102 HA -0.01 0.08 0.38 -0.51 4.44 4.38 1fjdA16 PRO 102 HB2 0.07 0.06 -0.08 -0.04 2.28 2.29 1fjdA16 PRO 102 HB3 0.04 0.03 0.12 -0.04 2.02 2.16 1fjdA16 PRO 102 HG2 0.25 -0.07 0.08 -0.04 2.03 2.24 1fjdA16 PRO 102 HG3 0.00 0.08 0.10 -0.04 2.03 2.17 1fjdA16 PRO 102 HD2 0.07 -0.09 0.26 -0.04 3.68 3.87 1fjdA16 PRO 102 HD3 -0.10 0.24 0.27 -0.04 3.65 4.02 1fjdA16 VAL 103 H 0.00 0.10 0.17 -0.55 8.24 7.96 1fjdA16 VAL 103 HA -0.04 0.07 0.83 -0.75 4.13 4.23 1fjdA16 VAL 103 HB -0.02 -0.00 0.10 -0.04 2.12 2.17 1fjdA16 VAL 103 HG13 -0.02 -0.04 -0.05 -0.04 0.97 0.82 1fjdA16 VAL 103 HG23 -0.07 -0.12 -0.36 -0.04 0.95 0.36 1fjdA16 SER 104 H -0.03 0.25 0.18 -0.55 8.46 8.31 1fjdA16 SER 104 HA -0.01 -0.00 0.36 -0.75 4.49 4.09 1fjdA16 SER 104 HB2 0.02 -0.13 -0.69 -0.04 3.95 3.11 1fjdA16 SER 104 HB3 0.02 0.01 -0.05 -0.04 3.93 3.87 1fjdA16 GLY 105 H 0.01 0.08 0.07 -0.55 8.43 8.04 1fjdA16 GLY 105 HA2 0.01 0.07 0.33 -0.51 4.01 3.92 1fjdA16 GLY 105 HA3 0.01 -0.06 0.38 -0.51 4.01 3.82 1fjdA16 MET 106 H 0.04 0.10 0.02 -0.55 8.47 8.09 1fjdA16 MET 106 HA 0.07 0.01 0.31 -0.75 4.52 4.15 1fjdA16 MET 106 HB2 0.16 0.02 -0.25 -0.04 2.15 2.04 1fjdA16 MET 106 HB3 0.09 0.17 0.57 -0.04 2.03 2.82 1fjdA16 MET 106 HG2 0.03 0.01 -0.13 -0.04 2.63 2.49 1fjdA16 MET 106 HG3 0.28 -0.05 -0.01 -0.04 2.56 2.74 1fjdA16 MET 106 HE3 0.06 0.01 0.02 -0.04 2.10 2.16 1fjdA16 ASP 107 H 0.04 0.28 0.04 -0.55 8.40 8.22 1fjdA16 ASP 107 HA -0.00 0.09 0.49 -0.75 4.63 4.46 1fjdA16 ASP 107 HB2 0.00 0.01 0.12 -0.04 2.71 2.79 1fjdA16 ASP 107 HB3 0.01 0.02 0.10 -0.04 2.70 2.79 1fjdA16 LYS 108 H 0.01 0.32 -0.83 -0.55 8.42 7.37 1fjdA16 LYS 108 HA 0.01 -0.11 0.14 -0.75 4.32 3.60 1fjdA16 LYS 108 HB2 -0.00 -0.12 -0.06 -0.04 1.87 1.64 1fjdA16 LYS 108 HB3 -0.01 0.19 -0.20 -0.04 1.79 1.72 1fjdA16 LYS 108 HG2 -0.01 0.19 0.04 -0.04 1.46 1.65 1fjdA16 LYS 108 HG3 -0.00 -0.17 0.11 -0.04 1.46 1.35 1fjdA16 LYS 108 HD2 -0.02 -0.14 0.01 -0.04 1.69 1.49 1fjdA16 LYS 108 HD3 -0.03 0.05 0.10 -0.04 1.68 1.76 1fjdA16 LYS 108 HE2 -0.04 0.30 -0.02 -0.04 2.99 3.19 1fjdA16 LYS 108 HE3 -0.02 -0.10 -0.06 -0.04 2.99 2.77 1fjdA16 PRO 109 HA -0.01 0.10 0.28 -0.51 4.44 4.31 1fjdA16 PRO 109 HB2 0.03 -0.03 -0.13 -0.04 2.28 2.12 1fjdA16 PRO 109 HB3 0.02 0.04 -0.04 -0.04 2.02 2.00 1fjdA16 PRO 109 HG2 0.02 -0.24 -0.30 -0.04 2.03 1.47 1fjdA16 PRO 109 HG3 0.03 0.20 -0.19 -0.04 2.03 2.03 1fjdA16 PRO 109 HD2 0.02 -0.11 -0.33 -0.04 3.68 3.22 1fjdA16 PRO 109 HD3 0.02 -0.08 -0.88 -0.04 3.65 2.66 1fjdA16 VAL 110 H 0.04 -0.09 -0.21 -0.55 8.24 7.43 1fjdA16 VAL 110 HA 0.18 0.01 0.22 -0.75 4.13 3.78 1fjdA16 VAL 110 HB 0.10 -0.22 -0.05 -0.04 2.12 1.91 1fjdA16 VAL 110 HG13 0.04 -0.03 -0.06 -0.04 0.97 0.88 1fjdA16 VAL 110 HG23 0.03 -0.01 -0.34 -0.04 0.95 0.59 1fjdA16 PHE 111 H 0.42 0.05 0.16 -0.55 8.34 8.42 1fjdA16 PHE 111 HA -0.00 0.16 0.54 -0.75 4.62 4.56 1fjdA16 PHE 111 HB2 -0.00 -0.05 0.18 -0.04 3.15 3.24 1fjdA16 PHE 111 HB3 -0.00 -0.01 0.04 -0.04 3.06 3.05 1fjdA16 PHE 111 HD2 0.00 -0.07 0.04 -0.04 7.28 7.20 1fjdA16 PHE 111 HE2 0.00 -0.02 0.01 -0.04 7.38 7.32 1fjdA16 PHE 111 HZ 0.00 -0.03 0.01 -0.04 7.32 7.26 1fjdA16 THR 112 H 0.14 -0.11 -0.21 -0.55 8.28 7.55 1fjdA16 THR 112 HA 0.06 0.11 0.47 -0.75 4.39 4.28 1fjdA16 THR 112 HB 0.05 0.01 0.02 -0.04 4.32 4.36 1fjdA16 THR 112 HG23 0.02 0.00 -0.25 -0.04 1.22 0.95 1fjdA16 ASP 113 H 0.01 0.12 0.05 -0.55 8.40 8.02 1fjdA16 ASP 113 HA 0.01 0.30 0.80 -0.75 4.63 4.98 1fjdA16 ASP 113 HB2 0.01 -0.04 -0.03 -0.04 2.71 2.60 1fjdA16 ASP 113 HB3 0.01 -0.01 -0.07 -0.04 2.70 2.60 1fjdA16 PRO 114 HA -0.01 0.06 0.44 -0.51 4.44 4.42 1fjdA16 PRO 114 HB2 0.02 0.01 0.08 -0.04 2.28 2.34 1fjdA16 PRO 114 HB3 0.01 -0.06 0.10 -0.04 2.02 2.03 1fjdA16 PRO 114 HG2 0.01 0.05 0.09 -0.04 2.03 2.14 1fjdA16 PRO 114 HG3 0.01 -0.07 0.09 -0.04 2.03 2.02 1fjdA16 PRO 114 HD2 0.00 0.13 0.17 -0.04 3.68 3.94 1fjdA16 PRO 114 HD3 0.00 0.22 0.12 -0.04 3.65 3.94 1fjdA16 PRO 115 HA 0.00 -0.06 -0.15 -0.51 4.44 3.72 1fjdA16 PRO 115 HB2 0.19 0.03 0.13 -0.04 2.28 2.59 1fjdA16 PRO 115 HB3 0.01 -0.06 -0.03 -0.04 2.02 1.90 1fjdA16 PRO 115 HG2 0.02 0.06 -0.04 -0.04 2.03 2.04 1fjdA16 PRO 115 HG3 -0.00 0.00 -0.04 -0.04 2.03 1.95 1fjdA16 PRO 115 HD2 0.01 0.11 -0.06 -0.04 3.68 3.70 1fjdA16 PRO 115 HD3 0.01 0.13 0.09 -0.04 3.65 3.83 1fjdA16 VAL 116 H -0.05 1.09 0.79 -0.55 8.24 9.52 1fjdA16 VAL 116 HA -0.15 0.07 0.70 -0.75 4.13 4.00 1fjdA16 VAL 116 HB -0.08 -0.04 0.12 -0.04 2.12 2.07 1fjdA16 VAL 116 HG13 -0.06 -0.03 0.12 -0.04 0.97 0.95 1fjdA16 VAL 116 HG23 -0.06 0.01 -0.01 -0.04 0.95 0.85 1fjdA16 LYS 117 H -0.30 0.15 0.22 -0.55 8.42 7.94 1fjdA16 LYS 117 HA -0.49 0.39 0.99 -0.75 4.32 4.45 1fjdA16 LYS 117 HB2 -1.03 0.02 -0.00 -0.04 1.87 0.82 1fjdA16 LYS 117 HB3 -0.35 -0.01 0.15 -0.04 1.79 1.53 1fjdA16 LYS 117 HG2 -0.09 -0.26 0.09 -0.04 1.46 1.16 1fjdA16 LYS 117 HG3 -0.25 -0.01 -0.01 -0.04 1.46 1.14 1fjdA16 LYS 117 HD2 -0.12 0.02 -0.14 -0.04 1.69 1.41 1fjdA16 LYS 117 HD3 -0.06 -0.04 -0.13 -0.04 1.68 1.41 1fjdA16 LYS 117 HE2 -0.09 0.00 -0.05 -0.04 2.99 2.80 1fjdA16 LYS 117 HE3 -0.13 0.02 -0.03 -0.04 2.99 2.82 1fjdA16 THR 118 H 0.39 -0.01 0.21 -0.55 8.28 8.33 1fjdA16 THR 118 HA 0.07 0.08 0.34 -0.75 4.39 4.13 1fjdA16 THR 118 HB 0.09 0.31 -0.02 -0.04 4.32 4.66 1fjdA16 THR 118 HG23 0.33 -0.00 -0.31 -0.04 1.22 1.20 1fjdA16 LYS 119 H 0.22 -0.04 0.12 -0.55 8.42 8.16 1fjdA16 LYS 119 HA 0.10 0.14 0.53 -0.75 4.32 4.33 1fjdA16 LYS 119 HB2 -0.01 -0.00 -0.58 -0.04 1.87 1.24 1fjdA16 LYS 119 HB3 0.07 -0.06 0.00 -0.04 1.79 1.77 1fjdA16 LYS 119 HG2 0.10 -0.01 0.04 -0.04 1.46 1.55 1fjdA16 LYS 119 HG3 0.03 0.11 0.14 -0.04 1.46 1.69 1fjdA16 LYS 119 HD2 -0.11 -0.03 -0.10 -0.04 1.69 1.41 1fjdA16 LYS 119 HD3 -0.00 -0.00 -0.06 -0.04 1.68 1.57 1fjdA16 LYS 119 HE2 -0.07 0.01 -0.00 -0.04 2.99 2.89 1fjdA16 LYS 119 HE3 -0.19 -0.00 -0.05 -0.04 2.99 2.70 1fjdA16 PHE 120 H 0.41 0.09 0.10 -0.55 8.34 8.39 1fjdA16 PHE 120 HA 0.11 0.18 0.64 -0.75 4.62 4.79 1fjdA16 PHE 120 HB2 0.09 -0.06 -0.32 -0.04 3.15 2.81 1fjdA16 PHE 120 HB3 0.14 0.02 0.07 -0.04 3.06 3.25 1fjdA16 PHE 120 HD2 0.06 0.01 0.04 -0.04 7.28 7.35 1fjdA16 PHE 120 HE2 0.04 -0.01 0.04 -0.04 7.38 7.40 1fjdA16 PHE 120 HZ 0.03 -0.02 0.03 -0.04 7.32 7.32 1fjdA16 GLY 121 H 0.29 -0.05 0.17 -0.55 8.43 8.30 1fjdA16 GLY 121 HA2 0.35 0.06 0.27 -0.51 4.01 4.19 1fjdA16 GLY 121 HA3 0.46 0.24 0.65 -0.51 4.01 4.85 1fjdA16 TYR 122 H 0.04 0.26 0.12 -0.55 8.29 8.17 1fjdA16 TYR 122 HA -0.62 0.23 0.44 -0.75 4.56 3.86 1fjdA16 TYR 122 HB2 -0.91 -0.06 0.12 -0.04 3.06 2.17 1fjdA16 TYR 122 HB3 -0.37 0.01 -0.08 -0.04 2.98 2.50 1fjdA16 TYR 122 HD2 -0.32 0.03 -0.08 -0.04 7.15 6.74 1fjdA16 TYR 122 HE2 -0.03 0.01 -0.05 -0.04 6.85 6.73 1fjdA16 HIS 123 H -0.43 0.64 0.12 -0.55 8.41 8.20 1fjdA16 HIS 123 HA 0.09 0.19 1.11 -0.75 4.63 5.27 1fjdA16 HIS 123 HB2 0.10 -0.00 -0.07 -0.04 3.26 3.26 1fjdA16 HIS 123 HB3 0.20 -0.04 -0.18 -0.04 3.20 3.14 1fjdA16 HIS 123 HD2 0.06 0.06 -0.10 -0.04 6.97 6.94 1fjdA16 HIS 123 HE1 0.18 -0.19 -0.33 -0.04 7.75 7.37 1fjdA16 ILE 124 H 0.11 0.81 0.31 -0.55 8.25 8.94 1fjdA16 ILE 124 HA 0.03 0.11 0.27 -0.75 4.18 3.83 1fjdA16 ILE 124 HB 0.05 -0.06 0.21 -0.04 1.89 2.05 1fjdA16 ILE 124 HG12 0.03 -0.01 -0.20 -0.04 1.49 1.27 1fjdA16 ILE 124 HG13 0.06 0.00 -0.03 -0.04 1.21 1.20 1fjdA16 ILE 124 HG23 0.03 0.03 -0.03 -0.04 0.93 0.92 1fjdA16 ILE 124 HD13 0.04 0.02 -0.02 -0.04 0.88 0.88 1fjdA16 ILE 125 H -0.02 0.44 0.33 -0.55 8.25 8.44 1fjdA16 ILE 125 HA 0.02 0.28 0.81 -0.75 4.18 4.54 1fjdA16 ILE 125 HB -0.15 0.06 0.27 -0.04 1.89 2.03 1fjdA16 ILE 125 HG12 -0.51 0.00 -0.03 -0.04 1.49 0.91 1fjdA16 ILE 125 HG13 -0.16 -0.04 -0.15 -0.04 1.21 0.81 1fjdA16 ILE 125 HG23 -0.17 -0.01 -0.09 -0.04 0.93 0.62 1fjdA16 ILE 125 HD13 -0.87 0.00 0.03 -0.04 0.88 0.01 1fjdA16 MET 126 H 0.02 0.58 0.31 -0.55 8.47 8.83 1fjdA16 MET 126 HA -0.01 0.07 0.94 -0.75 4.52 4.76 1fjdA16 MET 126 HB2 0.03 -0.19 -0.03 -0.04 2.15 1.92 1fjdA16 MET 126 HB3 0.02 0.10 0.13 -0.04 2.03 2.24 1fjdA16 MET 126 HG2 -0.03 -0.05 -0.02 -0.04 2.63 2.49 1fjdA16 MET 126 HG3 -0.02 0.08 -0.55 -0.04 2.56 2.03 1fjdA16 MET 126 HE3 0.07 -0.02 -0.08 -0.04 2.10 2.03 1fjdA16 VAL 127 H -0.05 0.20 0.04 -0.55 8.24 7.88 1fjdA16 VAL 127 HA -0.12 0.10 0.45 -0.75 4.13 3.81 1fjdA16 VAL 127 HB -0.09 0.11 0.13 -0.04 2.12 2.23 1fjdA16 VAL 127 HG13 -0.20 -0.02 -0.21 -0.04 0.97 0.51 1fjdA16 VAL 127 HG23 -0.12 -0.00 -0.12 -0.04 0.95 0.67 1fjdA16 GLU 128 H -0.18 0.70 -0.02 -0.55 8.60 8.55 1fjdA16 GLU 128 HA -0.08 0.08 0.68 -0.75 4.29 4.22 1fjdA16 GLU 128 HB2 -0.10 0.07 -0.25 -0.04 2.09 1.77 1fjdA16 GLU 128 HB3 -0.11 -0.01 0.04 -0.04 1.99 1.86 1fjdA16 GLU 128 HG2 -0.04 0.04 -0.15 -0.04 2.34 2.14 1fjdA16 GLU 128 HG3 -0.05 0.12 -0.09 -0.04 2.34 2.28 1fjdA16 GLY 129 H -0.05 0.24 0.07 -0.55 8.43 8.14 1fjdA16 GLY 129 HA2 0.02 0.10 0.34 -0.51 4.01 3.96 1fjdA16 GLY 129 HA3 -0.34 0.09 0.78 -0.51 4.01 4.04 1fjdA16 ARG 130 H -0.03 -0.13 0.04 -0.55 8.46 7.78 1fjdA16 ARG 130 HA 0.46 0.35 0.58 -0.75 4.34 4.98 1fjdA16 ARG 130 HB2 0.03 -0.03 0.13 -0.04 1.90 1.98 1fjdA16 ARG 130 HB3 0.02 -0.10 0.06 -0.04 1.80 1.74 1fjdA16 ARG 130 HG2 0.10 -0.02 0.05 -0.04 1.67 1.75 1fjdA16 ARG 130 HG3 0.02 0.03 -0.05 -0.04 1.67 1.63 1fjdA16 ARG 130 HD2 0.04 -0.14 -0.22 -0.04 3.22 2.86 1fjdA16 ARG 130 HD3 0.06 -0.04 -0.63 -0.04 3.22 2.57 1fjdA16 LYS 131 H 0.16 0.10 0.20 -0.55 8.42 8.32 1fjdA16 LYS 131 HA 0.08 0.30 0.71 -0.75 4.32 4.65 1fjdA16 LYS 131 HB2 0.01 -0.12 0.15 -0.04 1.87 1.88 1fjdA16 LYS 131 HB3 0.01 0.06 0.10 -0.04 1.79 1.91 1fjdA16 LYS 131 HG2 -0.05 0.03 -0.02 -0.04 1.46 1.38 1fjdA16 LYS 131 HG3 0.12 0.23 -0.28 -0.04 1.46 1.49 1fjdA16 LYS 131 HD2 -0.54 0.02 -0.12 -0.04 1.69 1.01 1fjdA16 LYS 131 HD3 -0.01 -0.05 0.08 -0.04 1.68 1.66 1fjdA16 LYS 131 HE2 -0.22 -0.08 -0.01 -0.04 2.99 2.64 1fjdA16 LYS 131 HE3 -0.11 0.02 0.02 -0.04 2.99 2.87