============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. TYR 18 0.840 -19.481 -37.953 -23.741 -99.200 -91.000 PHE 24 1.000 -21.283 -43.535 -23.786 -99.200 -91.000 HIS 34 0.900 -16.633 -31.335 2.637 -99.200 -91.000 TRP 38 1.040 -18.316 -42.268 -12.705 -99.200 -91.000 TRP6 38 1.020 -20.398 -41.857 -13.752 -99.200 -91.000 PHE 57 1.000 -15.017 -21.517 -15.252 -99.200 -91.000 HIS 67 0.900 -12.026 -26.593 -18.368 -99.200 -91.000 HIS 69 0.900 -3.595 -31.075 -12.803 -99.200 -91.000 TYR 74 0.840 -12.404 -30.011 -21.854 -99.200 -91.000 PHE 79 1.000 -25.997 -33.854 -15.633 -99.200 -91.000 HIS 82 0.900 -36.466 -36.171 -17.436 -99.200 -91.000 PHE 87 1.000 -24.837 -33.049 -10.536 -99.200 -91.000 TYR 88 0.840 -23.473 -24.253 -14.781 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dx5A1 LEU 10 HA -0.00 -0.04 0.14 -0.75 4.35 3.69 2dx5A1 LEU 10 HB2 0.00 -0.04 0.06 -0.04 1.64 1.62 2dx5A1 LEU 10 HB3 0.00 0.01 0.04 -0.04 1.64 1.66 2dx5A1 LEU 10 HG -0.01 -0.04 0.00 -0.04 1.64 1.55 2dx5A1 LEU 10 HD13 -0.01 0.01 -0.01 -0.04 0.93 0.88 2dx5A1 LEU 10 HD23 -0.01 -0.00 -0.02 -0.04 0.89 0.83 2dx5A1 LEU 11 H -0.01 0.14 0.07 -0.55 8.37 8.03 2dx5A1 LEU 11 HA -0.00 0.18 1.00 -0.75 4.35 4.77 2dx5A1 LEU 11 HB2 -0.01 -0.04 0.04 -0.04 1.64 1.59 2dx5A1 LEU 11 HB3 -0.02 0.15 -0.07 -0.04 1.64 1.66 2dx5A1 LEU 11 HG 0.01 0.04 -0.15 -0.04 1.64 1.49 2dx5A1 LEU 11 HD13 0.01 -0.01 -0.29 -0.04 0.93 0.60 2dx5A1 LEU 11 HD23 0.01 -0.02 -0.25 -0.04 0.89 0.58 2dx5A1 GLU 12 H -0.03 0.09 0.08 -0.55 8.60 8.20 2dx5A1 GLU 12 HA -0.03 0.10 0.53 -0.75 4.29 4.13 2dx5A1 GLU 12 HB2 -0.09 0.06 -0.02 -0.04 2.09 2.00 2dx5A1 GLU 12 HB3 -0.04 -0.07 0.15 -0.04 1.99 1.99 2dx5A1 GLU 12 HG2 -0.02 -0.02 0.03 -0.04 2.34 2.29 2dx5A1 GLU 12 HG3 -0.02 0.05 0.00 -0.04 2.34 2.34 2dx5A1 ILE 13 H -0.04 0.10 0.16 -0.55 8.25 7.92 2dx5A1 ILE 13 HA -0.04 0.09 0.46 -0.75 4.18 3.94 2dx5A1 ILE 13 HB -0.03 0.02 0.05 -0.04 1.89 1.90 2dx5A1 ILE 13 HG12 -0.02 0.03 0.06 -0.04 1.49 1.51 2dx5A1 ILE 13 HG13 -0.02 -0.06 0.14 -0.04 1.21 1.22 2dx5A1 ILE 13 HG23 -0.02 0.01 0.03 -0.04 0.93 0.91 2dx5A1 ILE 13 HD13 -0.01 0.01 0.04 -0.04 0.88 0.87 2dx5A1 ASN 14 H -0.04 0.13 0.15 -0.55 8.53 8.22 2dx5A1 ASN 14 HA -0.04 -0.01 0.31 -0.75 4.76 4.27 2dx5A1 ASN 14 HB2 -0.09 0.23 0.00 -0.04 2.88 2.98 2dx5A1 ASN 14 HB3 -0.01 0.00 0.14 -0.04 2.79 2.88 2dx5A1 ASN 14 HD21 -0.01 -0.03 -0.09 -0.04 7.03 6.87 2dx5A1 ASN 14 HD22 -0.02 0.09 -0.17 -0.04 7.74 7.60 2dx5A1 GLU 15 H -0.13 0.29 -0.84 -0.55 8.60 7.38 2dx5A1 GLU 15 HA -0.34 0.13 0.81 -0.75 4.29 4.14 2dx5A1 GLU 15 HB2 -0.35 0.06 -0.11 -0.04 2.09 1.65 2dx5A1 GLU 15 HB3 -0.12 0.15 -0.03 -0.04 1.99 1.95 2dx5A1 GLU 15 HG2 -0.03 0.02 -0.30 -0.04 2.34 1.99 2dx5A1 GLU 15 HG3 -0.02 -0.14 0.04 -0.04 2.34 2.17 2dx5A1 THR 16 H 0.03 0.15 0.18 -0.55 8.28 8.09 2dx5A1 THR 16 HA -0.00 0.23 0.96 -0.75 4.39 4.82 2dx5A1 THR 16 HB 0.01 0.05 0.07 -0.04 4.32 4.41 2dx5A1 THR 16 HG23 -0.00 -0.00 -0.26 -0.04 1.22 0.92 2dx5A1 LEU 17 H 0.01 0.13 0.13 -0.55 8.37 8.10 2dx5A1 LEU 17 HA 0.02 0.10 0.57 -0.75 4.35 4.29 2dx5A1 LEU 17 HB2 0.01 0.01 0.07 -0.04 1.64 1.69 2dx5A1 LEU 17 HB3 0.01 0.01 0.00 -0.04 1.64 1.63 2dx5A1 LEU 17 HG 0.03 0.08 -0.02 -0.04 1.64 1.69 2dx5A1 LEU 17 HD13 0.02 0.00 -0.08 -0.04 0.93 0.83 2dx5A1 LEU 17 HD23 0.02 -0.03 -0.39 -0.04 0.89 0.44 2dx5A1 VAL 18 H 0.00 0.30 0.20 -0.55 8.24 8.20 2dx5A1 VAL 18 HA -0.02 0.17 0.82 -0.75 4.13 4.35 2dx5A1 VAL 18 HB -0.07 -0.00 -0.11 -0.04 2.12 1.90 2dx5A1 VAL 18 HG13 -0.11 0.01 -0.17 -0.04 0.97 0.65 2dx5A1 VAL 18 HG23 -0.02 0.02 -0.27 -0.04 0.95 0.64 2dx5A1 ILE 19 H -0.05 0.32 0.20 -0.55 8.25 8.17 2dx5A1 ILE 19 HA 0.01 0.13 0.48 -0.75 4.18 4.05 2dx5A1 ILE 19 HB 0.02 0.03 -0.02 -0.04 1.89 1.89 2dx5A1 ILE 19 HG12 -0.11 -0.02 -0.29 -0.04 1.49 1.04 2dx5A1 ILE 19 HG13 -0.27 -0.02 -0.16 -0.04 1.21 0.72 2dx5A1 ILE 19 HG23 -0.06 0.00 -0.17 -0.04 0.93 0.65 2dx5A1 ILE 19 HD13 -0.57 -0.01 -0.06 -0.04 0.88 0.20 2dx5A1 GLN 20 H 0.08 0.23 0.14 -0.55 8.47 8.37 2dx5A1 GLN 20 HA 0.19 0.19 1.00 -0.75 4.36 4.98 2dx5A1 GLN 20 HB2 0.07 0.02 -0.01 -0.04 2.15 2.19 2dx5A1 GLN 20 HB3 0.07 -0.03 0.12 -0.04 2.02 2.14 2dx5A1 GLN 20 HG2 0.05 -0.04 -0.11 -0.04 2.40 2.26 2dx5A1 GLN 20 HG3 0.09 0.05 -0.36 -0.04 2.39 2.13 2dx5A1 GLN 20 HE21 0.02 0.03 -0.08 -0.04 6.97 6.90 2dx5A1 GLN 20 HE22 0.04 -0.03 -0.06 -0.04 7.69 7.59 2dx5A1 GLN 21 H 0.30 0.64 0.28 -0.55 8.47 9.14 2dx5A1 GLN 21 HA 0.17 0.14 0.90 -0.75 4.36 4.82 2dx5A1 GLN 21 HB2 0.49 -0.07 -0.15 -0.04 2.15 2.39 2dx5A1 GLN 21 HB3 0.38 -0.00 0.00 -0.04 2.02 2.36 2dx5A1 GLN 21 HG2 0.19 0.03 0.15 -0.04 2.40 2.73 2dx5A1 GLN 21 HG3 0.23 -0.02 0.09 -0.04 2.39 2.65 2dx5A1 GLN 21 HE21 0.12 0.15 -0.20 -0.04 6.97 6.99 2dx5A1 GLN 21 HE22 0.12 -0.01 0.06 -0.04 7.69 7.82 2dx5A1 ARG 22 H 0.11 0.15 0.13 -0.55 8.46 8.30 2dx5A1 ARG 22 HA 0.07 0.16 1.04 -0.75 4.34 4.85 2dx5A1 ARG 22 HB2 0.03 0.00 0.09 -0.04 1.90 1.99 2dx5A1 ARG 22 HB3 0.02 0.02 0.13 -0.04 1.80 1.93 2dx5A1 ARG 22 HG2 0.05 0.01 -0.12 -0.04 1.67 1.57 2dx5A1 ARG 22 HG3 0.06 0.01 0.11 -0.04 1.67 1.81 2dx5A1 ARG 22 HD2 0.03 0.03 -0.01 -0.04 3.22 3.23 2dx5A1 ARG 22 HD3 0.02 -0.00 0.01 -0.04 3.22 3.20 2dx5A1 GLY 23 H 0.04 0.24 0.31 -0.55 8.43 8.47 2dx5A1 GLY 23 HA2 0.05 0.01 0.45 -0.51 4.01 4.01 2dx5A1 GLY 23 HA3 0.04 -0.12 0.52 -0.51 4.01 3.94 2dx5A1 VAL 24 H 0.11 0.25 -0.08 -0.55 8.24 7.97 2dx5A1 VAL 24 HA -0.21 0.41 0.92 -0.75 4.13 4.50 2dx5A1 VAL 24 HB 0.35 -0.12 -0.08 -0.04 2.12 2.22 2dx5A1 VAL 24 HG13 -0.43 0.01 -0.10 -0.04 0.97 0.41 2dx5A1 VAL 24 HG23 -0.34 0.02 -0.13 -0.04 0.95 0.46 2dx5A1 ARG 25 H -0.21 0.31 0.41 -0.55 8.46 8.43 2dx5A1 ARG 25 HA -0.00 0.58 0.92 -0.75 4.34 5.09 2dx5A1 ARG 25 HB2 -0.05 -0.12 0.13 -0.04 1.90 1.83 2dx5A1 ARG 25 HB3 -0.37 -0.00 -0.02 -0.04 1.80 1.37 2dx5A1 ARG 25 HG2 0.42 0.01 -0.19 -0.04 1.67 1.87 2dx5A1 ARG 25 HG3 0.06 0.01 -0.34 -0.04 1.67 1.36 2dx5A1 ARG 25 HD2 -0.06 -0.04 -0.07 -0.04 3.22 3.00 2dx5A1 ARG 25 HD3 -0.62 0.04 -0.10 -0.04 3.22 2.50 2dx5A1 VAL 26 H -0.30 0.01 0.23 -0.55 8.24 7.63 2dx5A1 VAL 26 HA -0.28 0.42 1.19 -0.75 4.13 4.70 2dx5A1 VAL 26 HB -0.45 -0.04 0.15 -0.04 2.12 1.75 2dx5A1 VAL 26 HG13 -0.35 0.02 -0.09 -0.04 0.97 0.50 2dx5A1 VAL 26 HG23 -1.29 0.02 -0.24 -0.04 0.95 -0.60 2dx5A1 TYR 27 H 0.15 0.58 0.29 -0.55 8.29 8.77 2dx5A1 TYR 27 HA -0.01 0.15 0.78 -0.75 4.56 4.73 2dx5A1 TYR 27 HB2 -0.03 0.02 0.02 -0.04 3.06 3.03 2dx5A1 TYR 27 HB3 -0.02 -0.02 -0.07 -0.04 2.98 2.83 2dx5A1 TYR 27 HD2 -0.05 0.09 -0.03 -0.04 7.15 7.12 2dx5A1 TYR 27 HE2 -0.18 0.02 -0.07 -0.04 6.85 6.57 2dx5A1 ASP 28 H 0.06 0.09 0.01 -0.55 8.40 8.01 2dx5A1 ASP 28 HA -0.05 0.14 0.65 -0.75 4.63 4.62 2dx5A1 ASP 28 HB2 -0.02 -0.09 0.18 -0.04 2.71 2.74 2dx5A1 ASP 28 HB3 -0.07 0.01 0.13 -0.04 2.70 2.74 2dx5A1 GLY 29 H -0.05 0.07 -0.01 -0.55 8.43 7.90 2dx5A1 GLY 29 HA2 -0.28 0.16 0.64 -0.51 4.01 4.01 2dx5A1 GLY 29 HA3 -0.12 -0.03 0.39 -0.51 4.01 3.74 2dx5A1 GLU 30 H -0.02 0.19 0.15 -0.55 8.60 8.37 2dx5A1 GLU 30 HA -0.04 0.18 0.77 -0.75 4.29 4.45 2dx5A1 GLU 30 HB2 -0.01 -0.03 0.10 -0.04 2.09 2.11 2dx5A1 GLU 30 HB3 -0.02 0.03 -0.03 -0.04 1.99 1.92 2dx5A1 GLU 30 HG2 0.01 -0.03 -0.18 -0.04 2.34 2.10 2dx5A1 GLU 30 HG3 -0.01 0.01 -0.05 -0.04 2.34 2.25 2dx5A1 GLU 31 H 0.04 0.23 0.09 -0.55 8.60 8.41 2dx5A1 GLU 31 HA 0.07 0.12 0.98 -0.75 4.29 4.70 2dx5A1 GLU 31 HB2 0.38 -0.05 0.08 -0.04 2.09 2.46 2dx5A1 GLU 31 HB3 0.17 0.28 -0.02 -0.04 1.99 2.38 2dx5A1 GLU 31 HG2 0.08 -0.16 -0.61 -0.04 2.34 1.61 2dx5A1 GLU 31 HG3 0.09 -0.03 -0.05 -0.04 2.34 2.31 2dx5A1 LYS 32 H 0.06 0.09 0.06 -0.55 8.42 8.07 2dx5A1 LYS 32 HA 0.05 0.12 0.31 -0.75 4.32 4.05 2dx5A1 LYS 32 HB2 0.05 0.03 0.10 -0.04 1.87 2.02 2dx5A1 LYS 32 HB3 0.04 0.03 0.08 -0.04 1.79 1.90 2dx5A1 LYS 32 HG2 0.02 0.01 -0.03 -0.04 1.46 1.43 2dx5A1 LYS 32 HG3 0.03 -0.01 0.06 -0.04 1.46 1.49 2dx5A1 LYS 32 HD2 0.02 0.01 0.01 -0.04 1.69 1.68 2dx5A1 LYS 32 HD3 0.02 0.01 0.03 -0.04 1.68 1.70 2dx5A1 LYS 32 HE2 0.02 0.01 0.02 -0.04 2.99 2.99 2dx5A1 LYS 32 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.96 2dx5A1 PHE 35 HA -0.33 0.16 0.22 -0.75 4.62 3.93 2dx5A1 PHE 35 HB2 -0.72 -0.23 -0.03 -0.04 3.15 2.12 2dx5A1 PHE 35 HB3 -0.95 0.03 -0.17 -0.04 3.06 1.92 2dx5A1 PHE 35 HD2 -0.14 0.04 -0.47 -0.04 7.28 6.66 2dx5A1 PHE 35 HE2 -0.02 -0.01 -0.11 -0.04 7.38 7.19 2dx5A1 PHE 35 HZ -0.01 -0.00 -0.08 -0.04 7.32 7.19 2dx5A1 ASP 36 H -0.10 -0.08 0.18 -0.55 8.40 7.86 2dx5A1 ASP 36 HA -0.24 0.12 0.85 -0.75 4.63 4.61 2dx5A1 ASP 36 HB2 -0.01 -0.06 0.09 -0.04 2.71 2.69 2dx5A1 ASP 36 HB3 0.24 -0.01 0.02 -0.04 2.70 2.91 2dx5A1 ALA 37 H -0.08 0.11 0.18 -0.55 8.40 8.06 2dx5A1 ALA 37 HA 0.22 0.42 0.80 -0.75 4.34 5.03 2dx5A1 ALA 37 HB3 0.06 -0.01 0.08 -0.04 1.41 1.50 2dx5A1 GLY 38 H 0.16 0.25 0.26 -0.55 8.43 8.55 2dx5A1 GLY 38 HA2 -0.11 0.01 0.28 -0.51 4.01 3.67 2dx5A1 GLY 38 HA3 -0.38 0.13 0.69 -0.51 4.01 3.94 2dx5A1 THR 39 H -0.65 0.62 0.18 -0.55 8.28 7.88 2dx5A1 THR 39 HA 0.07 0.02 1.04 -0.75 4.39 4.76 2dx5A1 THR 39 HB -0.03 -0.10 -0.04 -0.04 4.32 4.12 2dx5A1 THR 39 HG23 -0.16 -0.02 0.02 -0.04 1.22 1.03 2dx5A1 LEU 40 H 0.26 0.14 0.16 -0.55 8.37 8.38 2dx5A1 LEU 40 HA 0.56 0.10 0.66 -0.75 4.35 4.92 2dx5A1 LEU 40 HB2 0.18 -0.08 0.05 -0.04 1.64 1.75 2dx5A1 LEU 40 HB3 -0.02 -0.02 0.07 -0.04 1.64 1.62 2dx5A1 LEU 40 HG -0.14 -0.05 -0.09 -0.04 1.64 1.32 2dx5A1 LEU 40 HD13 0.20 0.00 -0.24 -0.04 0.93 0.85 2dx5A1 LEU 40 HD23 0.20 0.07 -0.10 -0.04 0.89 1.02 2dx5A1 LEU 41 H 0.25 0.74 0.24 -0.55 8.37 9.06 2dx5A1 LEU 41 HA 0.26 0.12 1.04 -0.75 4.35 5.02 2dx5A1 LEU 41 HB2 0.09 -0.03 -0.05 -0.04 1.64 1.62 2dx5A1 LEU 41 HB3 0.10 -0.04 0.05 -0.04 1.64 1.71 2dx5A1 LEU 41 HG 0.09 0.02 -0.40 -0.04 1.64 1.31 2dx5A1 LEU 41 HD13 0.08 0.03 -0.07 -0.04 0.93 0.93 2dx5A1 LEU 41 HD23 0.04 -0.01 -0.11 -0.04 0.89 0.77 2dx5A1 LEU 42 H 0.24 0.32 0.26 -0.55 8.37 8.64 2dx5A1 LEU 42 HA 0.16 0.12 0.78 -0.75 4.35 4.66 2dx5A1 LEU 42 HB2 0.08 -0.04 0.05 -0.04 1.64 1.69 2dx5A1 LEU 42 HB3 -0.23 -0.06 0.12 -0.04 1.64 1.43 2dx5A1 LEU 42 HG -0.04 0.12 -0.15 -0.04 1.64 1.54 2dx5A1 LEU 42 HD13 0.06 0.01 0.04 -0.04 0.93 0.99 2dx5A1 LEU 42 HD23 -0.26 0.01 -0.21 -0.04 0.89 0.39 2dx5A1 SER 43 H 0.06 0.52 0.34 -0.55 8.46 8.83 2dx5A1 SER 43 HA 0.03 0.03 0.84 -0.75 4.49 4.64 2dx5A1 SER 43 HB2 0.05 0.09 0.06 -0.04 3.95 4.10 2dx5A1 SER 43 HB3 0.06 0.05 -0.25 -0.04 3.93 3.75 2dx5A1 THR 44 H 0.09 0.55 0.28 -0.55 8.28 8.65 2dx5A1 THR 44 HA 0.04 0.08 0.42 -0.75 4.39 4.19 2dx5A1 THR 44 HB 0.27 0.11 0.07 -0.04 4.32 4.72 2dx5A1 THR 44 HG23 0.06 0.03 0.03 -0.04 1.22 1.30 2dx5A1 HIS 45 H 0.22 -0.17 -0.20 -0.55 8.41 7.71 2dx5A1 HIS 45 HA 0.01 0.33 0.99 -0.75 4.63 5.20 2dx5A1 HIS 45 HB2 0.02 -0.13 0.02 -0.04 3.26 3.13 2dx5A1 HIS 45 HB3 0.01 0.09 0.04 -0.04 3.20 3.30 2dx5A1 HIS 45 HD2 0.01 -0.01 -0.02 -0.04 6.97 6.90 2dx5A1 HIS 45 HE1 0.00 0.01 0.05 -0.04 7.75 7.77 2dx5A1 ARG 46 H 0.11 -0.12 0.01 -0.55 8.46 7.91 2dx5A1 ARG 46 HA 0.08 0.41 0.74 -0.75 4.34 4.81 2dx5A1 ARG 46 HB2 0.07 -0.10 -0.04 -0.04 1.90 1.80 2dx5A1 ARG 46 HB3 0.08 -0.04 -0.15 -0.04 1.80 1.65 2dx5A1 ARG 46 HG2 0.06 0.25 -0.01 -0.04 1.67 1.93 2dx5A1 ARG 46 HG3 0.08 0.08 -0.33 -0.04 1.67 1.46 2dx5A1 ARG 46 HD2 0.04 0.00 -0.04 -0.04 3.22 3.18 2dx5A1 ARG 46 HD3 0.04 -0.13 -0.04 -0.04 3.22 3.04 2dx5A1 LEU 47 H 0.09 0.14 -0.29 -0.55 8.37 7.76 2dx5A1 LEU 47 HA 0.14 0.12 0.79 -0.75 4.35 4.65 2dx5A1 LEU 47 HB2 0.10 0.01 -0.01 -0.04 1.64 1.70 2dx5A1 LEU 47 HB3 0.09 -0.10 0.12 -0.04 1.64 1.70 2dx5A1 LEU 47 HG 0.13 0.07 -0.22 -0.04 1.64 1.59 2dx5A1 LEU 47 HD13 0.20 0.01 -0.10 -0.04 0.93 0.99 2dx5A1 LEU 47 HD23 0.04 -0.02 -0.04 -0.04 0.89 0.83 2dx5A1 ILE 48 H 0.13 0.32 -0.02 -0.55 8.25 8.13 2dx5A1 ILE 48 HA 0.14 0.33 0.52 -0.75 4.18 4.41 2dx5A1 ILE 48 HB 0.10 0.04 0.09 -0.04 1.89 2.08 2dx5A1 ILE 48 HG12 0.07 0.08 -0.06 -0.04 1.49 1.54 2dx5A1 ILE 48 HG13 0.09 -0.13 -0.17 -0.04 1.21 0.96 2dx5A1 ILE 48 HG23 0.05 -0.00 -0.10 -0.04 0.93 0.83 2dx5A1 ILE 48 HD13 0.05 -0.00 -0.14 -0.04 0.88 0.74 2dx5A1 TRP 49 H 0.19 0.34 0.07 -0.55 7.97 8.01 2dx5A1 TRP 49 HA 0.01 0.13 0.88 -0.75 4.62 4.89 2dx5A1 TRP 49 HB2 0.00 0.09 -0.19 -0.04 3.23 3.09 2dx5A1 TRP 49 HB3 0.00 -0.06 0.11 -0.04 3.23 3.24 2dx5A1 TRP 49 HD1 -0.02 -0.10 -0.00 -0.04 7.22 7.06 2dx5A1 TRP 49 HE1 -0.05 -0.01 -0.13 -0.04 10.20 9.97 2dx5A1 TRP 49 HE3 -0.04 0.02 -0.18 -0.04 7.59 7.35 2dx5A1 TRP 49 HZ2 -0.08 -0.01 -0.45 -0.04 7.44 6.87 2dx5A1 TRP 49 HZ3 -0.10 -0.15 -0.38 -0.04 7.13 6.46 2dx5A1 TRP 49 HH2 -0.08 0.21 -0.49 -0.04 7.19 6.79 2dx5A1 ARG 50 H -0.39 0.51 0.18 -0.55 8.46 8.20 2dx5A1 ARG 50 HA -0.36 -0.10 1.05 -0.75 4.34 4.17 2dx5A1 ARG 50 HB2 -0.23 0.05 0.04 -0.04 1.90 1.72 2dx5A1 ARG 50 HB3 -0.16 0.06 0.05 -0.04 1.80 1.71 2dx5A1 ARG 50 HG2 -0.16 0.08 0.12 -0.04 1.67 1.67 2dx5A1 ARG 50 HG3 -0.28 -0.08 0.15 -0.04 1.67 1.42 2dx5A1 ARG 50 HD2 -0.08 -0.02 -0.03 -0.04 3.22 3.04 2dx5A1 ARG 50 HD3 -0.11 -0.00 -0.03 -0.04 3.22 3.04 2dx5A1 ASP 51 H -0.43 -0.05 0.17 -0.55 8.40 7.54 2dx5A1 ASP 51 HA -0.74 0.16 0.52 -0.75 4.63 3.82 2dx5A1 ASP 51 HB2 -0.22 0.05 0.05 -0.04 2.71 2.55 2dx5A1 ASP 51 HB3 -0.15 0.02 -0.15 -0.04 2.70 2.38 2dx5A1 GLN 52 H -0.14 0.30 0.23 -0.55 8.47 8.32 2dx5A1 GLN 52 HA -0.12 0.10 0.49 -0.75 4.36 4.07 2dx5A1 GLN 52 HB2 -0.06 -0.01 0.04 -0.04 2.15 2.09 2dx5A1 GLN 52 HB3 -0.06 0.09 -0.03 -0.04 2.02 1.98 2dx5A1 GLN 52 HG2 -0.05 0.01 0.15 -0.04 2.40 2.47 2dx5A1 GLN 52 HG3 -0.06 0.01 -0.11 -0.04 2.39 2.19 2dx5A1 GLN 52 HE21 -0.09 0.03 0.04 -0.04 6.97 6.90 2dx5A1 GLN 52 HE22 -0.09 -0.01 0.10 -0.04 7.69 7.65 2dx5A1 LYS 53 H -0.08 0.08 -0.07 -0.55 8.42 7.80 2dx5A1 LYS 53 HA -0.05 0.13 0.65 -0.75 4.32 4.30 2dx5A1 LYS 53 HB2 -0.04 0.01 0.16 -0.04 1.87 1.95 2dx5A1 LYS 53 HB3 -0.04 -0.02 0.06 -0.04 1.79 1.76 2dx5A1 LYS 53 HG2 -0.04 0.04 0.01 -0.04 1.46 1.44 2dx5A1 LYS 53 HG3 -0.05 -0.06 -0.01 -0.04 1.46 1.30 2dx5A1 LYS 53 HD2 -0.04 0.01 0.05 -0.04 1.69 1.66 2dx5A1 LYS 53 HD3 -0.03 0.02 0.02 -0.04 1.68 1.65 2dx5A1 LYS 53 HE2 -0.04 0.01 0.01 -0.04 2.99 2.93 2dx5A1 LYS 53 HE3 -0.06 -0.03 0.02 -0.04 2.99 2.89 2dx5A1 ASN 54 H -0.06 0.31 0.10 -0.55 8.53 8.34 2dx5A1 ASN 54 HA -0.08 0.05 0.25 -0.75 4.76 4.23 2dx5A1 ASN 54 HB2 -0.05 0.05 0.03 -0.04 2.88 2.87 2dx5A1 ASN 54 HB3 -0.06 0.07 0.09 -0.04 2.79 2.85 2dx5A1 ASN 54 HD21 -0.03 -0.01 0.04 -0.04 7.03 6.99 2dx5A1 ASN 54 HD22 -0.04 0.05 0.06 -0.04 7.74 7.76 2dx5A1 ASN 55 H -0.04 0.03 -0.37 -0.55 8.53 7.60 2dx5A1 ASN 55 HA -0.03 0.05 0.33 -0.75 4.76 4.37 2dx5A1 ASN 55 HB2 -0.02 0.02 -0.03 -0.04 2.88 2.81 2dx5A1 ASN 55 HB3 -0.02 0.03 0.04 -0.04 2.79 2.81 2dx5A1 ASN 55 HD21 -0.02 -0.00 -0.00 -0.04 7.03 6.96 2dx5A1 ASN 55 HD22 -0.02 0.04 -0.01 -0.04 7.74 7.70 2dx5A1 GLU 56 H -0.03 0.23 -0.29 -0.55 8.60 7.96 2dx5A1 GLU 56 HA -0.02 0.23 0.81 -0.75 4.29 4.56 2dx5A1 GLU 56 HB2 -0.00 0.01 0.15 -0.04 2.09 2.21 2dx5A1 GLU 56 HB3 -0.01 0.01 -0.01 -0.04 1.99 1.94 2dx5A1 GLU 56 HG2 -0.01 -0.02 -0.02 -0.04 2.34 2.25 2dx5A1 GLU 56 HG3 -0.02 -0.09 -0.03 -0.04 2.34 2.16 2dx5A1 CYS 57 H -0.05 0.62 -0.29 -0.55 8.50 8.23 2dx5A1 CYS 57 HA -0.11 -0.17 0.32 -0.75 4.58 3.86 2dx5A1 CYS 57 HB2 -0.08 -0.16 0.15 -0.04 2.97 2.84 2dx5A1 CYS 57 HB3 -0.07 0.09 0.07 -0.04 2.97 3.02 2dx5A1 CYS 58 H -0.19 -0.29 0.31 -0.55 8.50 7.78 2dx5A1 CYS 58 HA -0.10 0.07 0.47 -0.75 4.58 4.27 2dx5A1 CYS 58 HB2 -0.03 0.21 0.29 -0.04 2.97 3.40 2dx5A1 CYS 58 HB3 -0.03 0.02 0.05 -0.04 2.97 2.97 2dx5A1 MET 59 H 0.03 0.44 0.28 -0.55 8.47 8.67 2dx5A1 MET 59 HA 0.06 0.29 1.05 -0.75 4.52 5.17 2dx5A1 MET 59 HB2 0.23 -0.04 0.18 -0.04 2.15 2.48 2dx5A1 MET 59 HB3 0.17 -0.17 0.21 -0.04 2.03 2.20 2dx5A1 MET 59 HG2 0.05 0.20 -0.13 -0.04 2.63 2.70 2dx5A1 MET 59 HG3 0.10 -0.07 -0.00 -0.04 2.56 2.55 2dx5A1 MET 59 HE3 0.05 -0.02 -0.02 -0.04 2.10 2.07 2dx5A1 ALA 60 H 0.24 0.02 0.15 -0.55 8.40 8.26 2dx5A1 ALA 60 HA 0.09 0.01 0.34 -0.75 4.34 4.02 2dx5A1 ALA 60 HB3 0.10 -0.01 0.10 -0.04 1.41 1.56 2dx5A1 ILE 61 H 0.07 0.03 0.09 -0.55 8.25 7.89 2dx5A1 ILE 61 HA 0.09 0.13 0.15 -0.75 4.18 3.80 2dx5A1 ILE 61 HB 0.06 -0.03 0.13 -0.04 1.89 2.01 2dx5A1 ILE 61 HG12 0.06 0.12 -0.18 -0.04 1.49 1.45 2dx5A1 ILE 61 HG13 0.05 -0.04 0.00 -0.04 1.21 1.18 2dx5A1 ILE 61 HG23 0.07 0.09 -0.11 -0.04 0.93 0.93 2dx5A1 ILE 61 HD13 0.04 -0.00 -0.02 -0.04 0.88 0.85 2dx5A1 PRO 62 HA 0.04 0.15 0.42 -0.51 4.44 4.54 2dx5A1 PRO 62 HB2 0.05 -0.29 0.29 -0.04 2.28 2.29 2dx5A1 PRO 62 HB3 0.04 0.07 0.15 -0.04 2.02 2.24 2dx5A1 PRO 62 HG2 0.04 0.06 0.09 -0.04 2.03 2.17 2dx5A1 PRO 62 HG3 0.05 0.05 0.08 -0.04 2.03 2.17 2dx5A1 PRO 62 HD2 0.07 0.17 0.14 -0.04 3.68 4.02 2dx5A1 PRO 62 HD3 0.07 0.00 0.15 -0.04 3.65 3.83 2dx5A1 LEU 63 H 0.05 0.02 0.14 -0.55 8.37 8.03 2dx5A1 LEU 63 HA 0.03 -0.08 0.40 -0.75 4.35 3.95 2dx5A1 LEU 63 HB2 0.06 -0.13 -0.20 -0.04 1.64 1.33 2dx5A1 LEU 63 HB3 0.04 0.27 -0.14 -0.04 1.64 1.77 2dx5A1 LEU 63 HG 0.07 -0.16 -0.63 -0.04 1.64 0.88 2dx5A1 LEU 63 HD13 0.04 -0.00 -0.39 -0.04 0.93 0.53 2dx5A1 LEU 63 HD23 0.05 -0.01 -0.03 -0.04 0.89 0.85 2dx5A1 SER 64 H 0.02 -0.26 0.16 -0.55 8.46 7.84 2dx5A1 SER 64 HA -0.00 0.29 0.40 -0.75 4.49 4.42 2dx5A1 SER 64 HB2 0.01 -0.05 0.20 -0.04 3.95 4.06 2dx5A1 SER 64 HB3 0.02 0.52 0.42 -0.04 3.93 4.85 2dx5A1 GLN 65 H 0.02 -0.17 0.06 -0.55 8.47 7.83 2dx5A1 GLN 65 HA -0.02 0.23 0.87 -0.75 4.36 4.69 2dx5A1 GLN 65 HB2 0.01 -0.08 0.07 -0.04 2.15 2.11 2dx5A1 GLN 65 HB3 -0.06 0.02 0.12 -0.04 2.02 2.06 2dx5A1 GLN 65 HG2 -0.02 0.08 -0.17 -0.04 2.40 2.25 2dx5A1 GLN 65 HG3 0.01 0.01 -0.16 -0.04 2.39 2.21 2dx5A1 GLN 65 HE21 0.01 -0.03 -0.03 -0.04 6.97 6.88 2dx5A1 GLN 65 HE22 -0.01 0.03 -0.05 -0.04 7.69 7.62 2dx5A1 ILE 66 H 0.03 -0.28 0.15 -0.55 8.25 7.60 2dx5A1 ILE 66 HA 0.07 -0.01 0.46 -0.75 4.18 3.94 2dx5A1 ILE 66 HB 0.06 0.01 -0.13 -0.04 1.89 1.79 2dx5A1 ILE 66 HG12 0.05 0.14 -0.07 -0.04 1.49 1.57 2dx5A1 ILE 66 HG13 0.04 0.01 -0.03 -0.04 1.21 1.19 2dx5A1 ILE 66 HG23 0.05 -0.07 0.10 -0.04 0.93 0.97 2dx5A1 ILE 66 HD13 0.03 -0.00 0.07 -0.04 0.88 0.93 2dx5A1 VAL 67 H 0.11 0.36 0.35 -0.55 8.24 8.51 2dx5A1 VAL 67 HA 0.07 0.12 0.46 -0.75 4.13 4.03 2dx5A1 VAL 67 HB 0.14 -0.02 0.19 -0.04 2.12 2.39 2dx5A1 VAL 67 HG13 0.06 -0.02 -0.08 -0.04 0.97 0.88 2dx5A1 VAL 67 HG23 0.04 0.02 0.06 -0.04 0.95 1.03 2dx5A1 PHE 68 H 0.25 0.23 0.11 -0.55 8.34 8.37 2dx5A1 PHE 68 HA 0.04 0.17 0.65 -0.75 4.62 4.72 2dx5A1 PHE 68 HB2 -0.01 0.12 -0.25 -0.04 3.15 2.98 2dx5A1 PHE 68 HB3 -0.03 -0.09 -0.03 -0.04 3.06 2.87 2dx5A1 PHE 68 HD2 -0.05 -0.01 0.02 -0.04 7.28 7.20 2dx5A1 PHE 68 HE2 0.01 -0.05 -0.00 -0.04 7.38 7.29 2dx5A1 PHE 68 HZ 0.04 -0.07 0.03 -0.04 7.32 7.27 2dx5A1 ILE 69 H -0.41 0.24 0.17 -0.55 8.25 7.70 2dx5A1 ILE 69 HA -0.18 0.21 1.03 -0.75 4.18 4.49 2dx5A1 ILE 69 HB -0.07 0.09 0.15 -0.04 1.89 2.03 2dx5A1 ILE 69 HG12 -0.27 -0.01 -0.25 -0.04 1.49 0.93 2dx5A1 ILE 69 HG13 -0.21 -0.04 -0.13 -0.04 1.21 0.79 2dx5A1 ILE 69 HG23 -0.02 -0.02 -0.15 -0.04 0.93 0.69 2dx5A1 ILE 69 HD13 -0.10 -0.01 -0.01 -0.04 0.88 0.73 2dx5A1 GLU 70 H -0.10 0.50 0.32 -0.55 8.60 8.77 2dx5A1 GLU 70 HA 0.11 0.09 0.53 -0.75 4.29 4.26 2dx5A1 GLU 70 HB2 -0.04 -0.01 0.18 -0.04 2.09 2.19 2dx5A1 GLU 70 HB3 -0.30 0.11 -0.11 -0.04 1.99 1.65 2dx5A1 GLU 70 HG2 -0.13 -0.06 -0.23 -0.04 2.34 1.88 2dx5A1 GLU 70 HG3 -0.09 -0.01 -0.29 -0.04 2.34 1.91 2dx5A1 GLU 71 H -0.06 0.22 0.22 -0.55 8.60 8.43 2dx5A1 GLU 71 HA -0.06 0.23 1.05 -0.75 4.29 4.75 2dx5A1 GLU 71 HB2 -0.15 0.01 0.01 -0.04 2.09 1.92 2dx5A1 GLU 71 HB3 -0.16 0.11 0.12 -0.04 1.99 2.01 2dx5A1 GLU 71 HG2 -0.70 -0.02 -0.13 -0.04 2.34 1.45 2dx5A1 GLU 71 HG3 -0.49 -0.04 0.00 -0.04 2.34 1.77 2dx5A1 GLN 72 H -0.06 0.56 0.17 -0.55 8.47 8.60 2dx5A1 GLN 72 HA -0.06 0.17 0.91 -0.75 4.36 4.62 2dx5A1 GLN 72 HB2 -0.08 -0.05 -0.14 -0.04 2.15 1.84 2dx5A1 GLN 72 HB3 -0.06 0.03 -0.02 -0.04 2.02 1.92 2dx5A1 GLN 72 HG2 -0.05 -0.01 -0.27 -0.04 2.40 2.02 2dx5A1 GLN 72 HG3 -0.05 -0.00 -0.05 -0.04 2.39 2.25 2dx5A1 GLN 72 HE21 -0.11 -0.01 -0.11 -0.04 6.97 6.70 2dx5A1 GLN 72 HE22 -0.09 0.00 -0.13 -0.04 7.69 7.43 2dx5A1 ALA 73 H -0.05 0.39 -0.03 -0.55 8.40 8.17 2dx5A1 ALA 73 HA -0.04 0.15 0.37 -0.75 4.34 4.06 2dx5A1 ALA 73 HB3 -0.04 0.04 -0.01 -0.04 1.41 1.35 2dx5A1 LYS 81 HA 0.16 -0.11 0.51 -0.75 4.32 4.12 2dx5A1 LYS 81 HB2 0.00 0.22 -0.12 -0.04 1.87 1.93 2dx5A1 LYS 81 HB3 0.00 -0.11 0.17 -0.04 1.79 1.81 2dx5A1 LYS 81 HG2 -0.05 -0.07 -0.11 -0.04 1.46 1.19 2dx5A1 LYS 81 HG3 -0.05 -0.05 -0.29 -0.04 1.46 1.03 2dx5A1 LYS 81 HD2 -0.15 0.01 -0.11 -0.04 1.69 1.39 2dx5A1 LYS 81 HD3 -0.18 0.03 -0.18 -0.04 1.68 1.30 2dx5A1 LYS 81 HE2 -0.09 -0.03 0.01 -0.04 2.99 2.84 2dx5A1 LYS 81 HE3 -0.09 -0.03 0.02 -0.04 2.99 2.85 2dx5A1 ILE 82 H 0.16 0.45 0.34 -0.55 8.25 8.65 2dx5A1 ILE 82 HA 0.06 0.22 1.14 -0.75 4.18 4.85 2dx5A1 ILE 82 HB 0.27 -0.13 0.09 -0.04 1.89 2.08 2dx5A1 ILE 82 HG12 0.27 0.21 0.13 -0.04 1.49 2.06 2dx5A1 ILE 82 HG13 0.30 -0.13 -0.03 -0.04 1.21 1.31 2dx5A1 ILE 82 HG23 0.29 -0.01 0.10 -0.04 0.93 1.28 2dx5A1 ILE 82 HD13 0.06 -0.01 -0.42 -0.04 0.88 0.48 2dx5A1 VAL 83 H -0.03 0.57 0.30 -0.55 8.24 8.54 2dx5A1 VAL 83 HA -0.08 0.12 0.90 -0.75 4.13 4.32 2dx5A1 VAL 83 HB -0.23 -0.06 -0.06 -0.04 2.12 1.73 2dx5A1 VAL 83 HG13 -0.63 0.01 -0.12 -0.04 0.97 0.19 2dx5A1 VAL 83 HG23 -0.14 0.01 -0.22 -0.04 0.95 0.56 2dx5A1 VAL 84 H -0.10 0.68 0.37 -0.55 8.24 8.64 2dx5A1 VAL 84 HA -0.06 0.20 1.00 -0.75 4.13 4.52 2dx5A1 VAL 84 HB -0.01 0.01 0.14 -0.04 2.12 2.21 2dx5A1 VAL 84 HG13 0.03 -0.02 -0.22 -0.04 0.97 0.72 2dx5A1 VAL 84 HG23 0.01 0.00 -0.27 -0.04 0.95 0.65 2dx5A1 HIS 85 H 0.11 0.68 0.21 -0.55 8.41 8.86 2dx5A1 HIS 85 HA 0.19 0.17 0.75 -0.75 4.63 4.98 2dx5A1 HIS 85 HB2 0.13 -0.09 0.34 -0.04 3.26 3.61 2dx5A1 HIS 85 HB3 0.15 0.06 0.14 -0.04 3.20 3.51 2dx5A1 HIS 85 HD2 -0.07 0.20 -0.14 -0.04 6.97 6.91 2dx5A1 HIS 85 HE1 -0.15 -0.01 -0.11 -0.04 7.75 7.43 2dx5A1 LEU 86 H 0.11 0.33 0.16 -0.55 8.37 8.41 2dx5A1 LEU 86 HA 0.08 -0.07 0.37 -0.75 4.35 3.98 2dx5A1 LEU 86 HB2 0.09 0.07 -0.08 -0.04 1.64 1.68 2dx5A1 LEU 86 HB3 0.06 -0.09 0.04 -0.04 1.64 1.61 2dx5A1 LEU 86 HG 0.04 -0.01 0.00 -0.04 1.64 1.62 2dx5A1 LEU 86 HD13 0.05 0.01 0.10 -0.04 0.93 1.05 2dx5A1 LEU 86 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.85 2dx5A1 HIS 87 H 0.21 0.23 -0.14 -0.55 8.41 8.17 2dx5A1 HIS 87 HA 0.05 0.28 0.73 -0.75 4.63 4.94 2dx5A1 HIS 87 HB2 0.04 -0.03 -0.00 -0.04 3.26 3.23 2dx5A1 HIS 87 HB3 0.06 0.05 0.11 -0.04 3.20 3.37 2dx5A1 HIS 87 HD2 0.03 -0.02 -0.03 -0.04 6.97 6.90 2dx5A1 HIS 87 HE1 0.02 -0.01 0.01 -0.04 7.75 7.73 2dx5A1 SER 101 HA -0.01 -0.05 0.19 -0.75 4.49 3.87 2dx5A1 SER 101 HB2 -0.02 -0.02 -0.01 -0.04 3.95 3.86 2dx5A1 SER 101 HB3 -0.01 -0.02 0.06 -0.04 3.93 3.92 2dx5A1 LYS 102 H -0.03 0.25 0.18 -0.55 8.42 8.27 2dx5A1 LYS 102 HA -0.04 0.11 0.90 -0.75 4.32 4.54 2dx5A1 LYS 102 HB2 -0.05 0.01 0.08 -0.04 1.87 1.87 2dx5A1 LYS 102 HB3 -0.05 0.02 0.09 -0.04 1.79 1.81 2dx5A1 LYS 102 HG2 -0.03 0.00 -0.02 -0.04 1.46 1.37 2dx5A1 LYS 102 HG3 -0.03 -0.05 -0.31 -0.04 1.46 1.04 2dx5A1 LYS 102 HD2 -0.05 0.01 -0.04 -0.04 1.69 1.56 2dx5A1 LYS 102 HD3 -0.05 0.01 -0.02 -0.04 1.68 1.58 2dx5A1 LYS 102 HE2 -0.03 -0.01 -0.02 -0.04 2.99 2.89 2dx5A1 LYS 102 HE3 -0.02 0.00 -0.06 -0.04 2.99 2.86 2dx5A1 ASN 103 H -0.07 0.08 0.14 -0.55 8.53 8.14 2dx5A1 ASN 103 HA -0.11 0.07 0.51 -0.75 4.76 4.47 2dx5A1 ASN 103 HB2 -0.33 0.03 0.01 -0.04 2.88 2.55 2dx5A1 ASN 103 HB3 -0.16 -0.04 0.08 -0.04 2.79 2.62 2dx5A1 ASN 103 HD21 -0.09 -0.07 -0.02 -0.04 7.03 6.81 2dx5A1 ASN 103 HD22 -0.20 0.59 -0.04 -0.04 7.74 8.05 2dx5A1 SER 104 H -0.12 0.08 0.16 -0.55 8.46 8.04 2dx5A1 SER 104 HA 0.06 0.16 0.55 -0.75 4.49 4.51 2dx5A1 SER 104 HB2 0.43 -0.03 -0.00 -0.04 3.95 4.31 2dx5A1 SER 104 HB3 0.26 0.02 0.07 -0.04 3.93 4.24 2dx5A1 TYR 105 H -0.51 0.07 -0.03 -0.55 8.29 7.28 2dx5A1 TYR 105 HA -0.03 0.08 0.95 -0.75 4.56 4.80 2dx5A1 TYR 105 HB2 -0.29 0.09 0.05 -0.04 3.06 2.87 2dx5A1 TYR 105 HB3 -0.46 -0.07 -0.22 -0.04 2.98 2.19 2dx5A1 TYR 105 HD2 -0.01 0.03 -0.29 -0.04 7.15 6.84 2dx5A1 TYR 105 HE2 0.02 0.02 -0.11 -0.04 6.85 6.74 2dx5A1 ILE 106 H 0.11 0.50 0.46 -0.55 8.25 8.77 2dx5A1 ILE 106 HA -0.00 0.42 1.05 -0.75 4.18 4.89 2dx5A1 ILE 106 HB -0.07 0.07 0.11 -0.04 1.89 1.96 2dx5A1 ILE 106 HG12 -0.01 0.01 0.16 -0.04 1.49 1.61 2dx5A1 ILE 106 HG13 -0.03 -0.05 -0.36 -0.04 1.21 0.73 2dx5A1 ILE 106 HG23 -0.04 -0.04 -0.12 -0.04 0.93 0.70 2dx5A1 ILE 106 HD13 -0.11 -0.02 -0.07 -0.04 0.88 0.64 2dx5A1 ARG 107 H 0.08 0.56 0.38 -0.55 8.46 8.93 2dx5A1 ARG 107 HA 0.01 0.15 1.17 -0.75 4.34 4.91 2dx5A1 ARG 107 HB2 -0.01 -0.01 -0.11 -0.04 1.90 1.74 2dx5A1 ARG 107 HB3 0.11 0.03 -0.21 -0.04 1.80 1.69 2dx5A1 ARG 107 HG2 0.10 0.04 -0.04 -0.04 1.67 1.73 2dx5A1 ARG 107 HG3 0.07 -0.07 -0.32 -0.04 1.67 1.31 2dx5A1 ARG 107 HD2 -0.34 -0.05 -0.12 -0.04 3.22 2.68 2dx5A1 ARG 107 HD3 -0.11 -0.02 -0.19 -0.04 3.22 2.86 2dx5A1 LEU 108 H -0.02 0.91 0.35 -0.55 8.37 9.06 2dx5A1 LEU 108 HA -0.14 0.48 1.27 -0.75 4.35 5.21 2dx5A1 LEU 108 HB2 -0.18 -0.12 0.17 -0.04 1.64 1.46 2dx5A1 LEU 108 HB3 -0.44 0.00 0.08 -0.04 1.64 1.23 2dx5A1 LEU 108 HG -0.08 0.09 -0.03 -0.04 1.64 1.58 2dx5A1 LEU 108 HD13 -0.14 -0.02 -0.08 -0.04 0.93 0.64 2dx5A1 LEU 108 HD23 -0.24 0.00 -0.41 -0.04 0.89 0.21 2dx5A1 SER 109 H -0.09 0.34 0.33 -0.55 8.46 8.50 2dx5A1 SER 109 HA 0.01 0.13 0.86 -0.75 4.49 4.73 2dx5A1 SER 109 HB2 0.10 -0.05 0.13 -0.04 3.95 4.09 2dx5A1 SER 109 HB3 0.04 0.03 -0.02 -0.04 3.93 3.95 2dx5A1 PHE 110 H 0.17 0.22 0.10 -0.55 8.34 8.28 2dx5A1 PHE 110 HA -0.00 0.26 0.86 -0.75 4.62 4.98 2dx5A1 PHE 110 HB2 0.00 -0.04 0.14 -0.04 3.15 3.22 2dx5A1 PHE 110 HB3 0.02 0.04 -0.08 -0.04 3.06 3.00 2dx5A1 PHE 110 HD2 -0.03 0.10 -0.10 -0.04 7.28 7.21 2dx5A1 PHE 110 HE2 -0.26 0.02 -0.07 -0.04 7.38 7.03 2dx5A1 PHE 110 HZ -1.09 0.01 -0.09 -0.04 7.32 6.11 2dx5A1 LYS 111 H 0.03 0.53 0.08 -0.55 8.42 8.51 2dx5A1 LYS 111 HA 0.05 0.03 0.46 -0.75 4.32 4.11 2dx5A1 LYS 111 HB2 0.02 0.00 0.10 -0.04 1.87 1.95 2dx5A1 LYS 111 HB3 0.03 -0.02 0.23 -0.04 1.79 1.99 2dx5A1 LYS 111 HG2 0.02 -0.02 -0.14 -0.04 1.46 1.28 2dx5A1 LYS 111 HG3 0.02 -0.01 0.03 -0.04 1.46 1.45 2dx5A1 LYS 111 HD2 0.03 0.01 -0.01 -0.04 1.69 1.68 2dx5A1 LYS 111 HD3 0.04 -0.02 0.00 -0.04 1.68 1.65 2dx5A1 LYS 111 HE2 0.02 0.00 -0.01 -0.04 2.99 2.96 2dx5A1 LYS 111 HE3 0.03 -0.00 -0.01 -0.04 2.99 2.97 2dx5A1 GLU 112 H 0.04 0.16 0.07 -0.55 8.60 8.33 2dx5A1 GLU 112 HA -0.13 0.04 0.57 -0.75 4.29 4.02 2dx5A1 GLU 112 HB2 -0.03 -0.06 0.04 -0.04 2.09 1.99 2dx5A1 GLU 112 HB3 0.01 0.09 -0.09 -0.04 1.99 1.96 2dx5A1 GLU 112 HG2 -0.15 0.14 -0.16 -0.04 2.34 2.13 2dx5A1 GLU 112 HG3 -0.31 -0.02 0.02 -0.04 2.34 2.00 2dx5A1 HIS 113 H -0.25 0.11 0.16 -0.55 8.41 7.88 2dx5A1 HIS 113 HA 0.06 -0.02 0.31 -0.75 4.63 4.22 2dx5A1 HIS 113 HB2 0.02 -0.00 0.02 -0.04 3.26 3.26 2dx5A1 HIS 113 HB3 0.03 0.04 0.15 -0.04 3.20 3.37 2dx5A1 HIS 113 HD2 0.03 0.02 -0.00 -0.04 6.97 6.97 2dx5A1 HIS 113 HE1 0.02 0.01 0.04 -0.04 7.75 7.78 2dx5A1 GLY 114 H 0.06 -0.26 0.28 -0.55 8.43 7.96 2dx5A1 GLY 114 HA2 0.06 0.05 0.32 -0.51 4.01 3.93 2dx5A1 GLY 114 HA3 0.09 0.14 0.49 -0.51 4.01 4.21 2dx5A1 GLN 115 H -0.09 -0.07 0.24 -0.55 8.47 8.01 2dx5A1 GLN 115 HA -0.76 0.07 0.72 -0.75 4.36 3.64 2dx5A1 GLN 115 HB2 -0.18 0.08 0.13 -0.04 2.15 2.14 2dx5A1 GLN 115 HB3 -0.07 0.04 0.16 -0.04 2.02 2.11 2dx5A1 GLN 115 HG2 -0.03 0.15 -0.00 -0.04 2.40 2.48 2dx5A1 GLN 115 HG3 -0.08 0.01 -0.18 -0.04 2.39 2.09 2dx5A1 GLN 115 HE21 0.10 -0.01 -0.11 -0.04 6.97 6.92 2dx5A1 GLN 115 HE22 0.04 0.25 0.03 -0.04 7.69 7.96 2dx5A1 ILE 116 H -0.11 0.14 0.23 -0.55 8.25 7.96 2dx5A1 ILE 116 HA 0.09 -0.08 0.38 -0.75 4.18 3.83 2dx5A1 ILE 116 HB 0.00 0.04 0.16 -0.04 1.89 2.06 2dx5A1 ILE 116 HG12 -0.04 -0.00 -0.09 -0.04 1.49 1.32 2dx5A1 ILE 116 HG13 -0.04 0.51 -0.34 -0.04 1.21 1.29 2dx5A1 ILE 116 HG23 -0.10 0.01 -0.02 -0.04 0.93 0.78 2dx5A1 ILE 116 HD13 -0.01 -0.01 -0.10 -0.04 0.88 0.71 2dx5A1 GLU 117 H -0.02 0.11 -0.56 -0.55 8.60 7.58 2dx5A1 GLU 117 HA 0.01 0.21 0.71 -0.75 4.29 4.46 2dx5A1 GLU 117 HB2 0.01 0.05 -0.08 -0.04 2.09 2.03 2dx5A1 GLU 117 HB3 0.00 0.04 -0.04 -0.04 1.99 1.95 2dx5A1 GLU 117 HG2 0.00 0.02 0.00 -0.04 2.34 2.32 2dx5A1 GLU 117 HG3 0.00 0.03 -0.11 -0.04 2.34 2.22 2dx5A1 PHE 118 H 0.04 -0.15 0.04 -0.55 8.34 7.72 2dx5A1 PHE 118 HA -0.01 0.20 0.52 -0.75 4.62 4.59 2dx5A1 PHE 118 HB2 -0.27 0.30 0.16 -0.04 3.15 3.30 2dx5A1 PHE 118 HB3 -0.23 -0.08 0.05 -0.04 3.06 2.76 2dx5A1 PHE 118 HD2 0.14 0.00 -0.15 -0.04 7.28 7.22 2dx5A1 PHE 118 HE2 0.16 0.05 -0.09 -0.04 7.38 7.46 2dx5A1 PHE 118 HZ 0.16 -0.01 -0.18 -0.04 7.32 7.25 2dx5A1 TYR 119 H 0.18 -0.12 0.00 -0.55 8.29 7.80 2dx5A1 TYR 119 HA 0.11 0.15 0.35 -0.75 4.56 4.41 2dx5A1 TYR 119 HB2 0.01 -0.03 0.12 -0.04 3.06 3.12 2dx5A1 TYR 119 HB3 -0.00 -0.01 0.07 -0.04 2.98 2.99 2dx5A1 TYR 119 HD2 0.01 0.02 -0.14 -0.04 7.15 6.99 2dx5A1 TYR 119 HE2 -0.03 -0.00 -0.15 -0.04 6.85 6.62 2dx5A1 ARG 120 H 0.11 0.07 -0.65 -0.55 8.46 7.44 2dx5A1 ARG 120 HA -0.02 0.09 0.37 -0.75 4.34 4.03 2dx5A1 ARG 120 HB2 0.02 0.05 -0.04 -0.04 1.90 1.89 2dx5A1 ARG 120 HB3 -0.00 0.04 -0.06 -0.04 1.80 1.73 2dx5A1 ARG 120 HG2 0.05 -0.01 0.02 -0.04 1.67 1.69 2dx5A1 ARG 120 HG3 0.13 -0.06 0.01 -0.04 1.67 1.71 2dx5A1 ARG 120 HD2 0.04 -0.04 0.04 -0.04 3.22 3.21 2dx5A1 ARG 120 HD3 0.03 0.23 0.15 -0.04 3.22 3.59 2dx5A1 ARG 121 H -0.08 0.29 -0.32 -0.55 8.46 7.79 2dx5A1 ARG 121 HA -0.09 0.06 0.37 -0.75 4.34 3.92 2dx5A1 ARG 121 HB2 -0.29 0.02 0.05 -0.04 1.90 1.64 2dx5A1 ARG 121 HB3 -0.17 -0.02 -0.00 -0.04 1.80 1.57 2dx5A1 ARG 121 HG2 -0.08 0.11 0.07 -0.04 1.67 1.73 2dx5A1 ARG 121 HG3 -0.12 0.00 -0.02 -0.04 1.67 1.49 2dx5A1 ARG 121 HD2 -0.07 0.02 -0.03 -0.04 3.22 3.11 2dx5A1 ARG 121 HD3 -0.06 -0.04 -0.07 -0.04 3.22 3.01 2dx5A1 LEU 122 H -0.11 0.43 -0.43 -0.55 8.37 7.71 2dx5A1 LEU 122 HA -0.07 0.09 0.55 -0.75 4.35 4.18 2dx5A1 LEU 122 HB2 0.15 0.12 0.03 -0.04 1.64 1.90 2dx5A1 LEU 122 HB3 -0.02 0.01 -0.02 -0.04 1.64 1.57 2dx5A1 LEU 122 HG 0.21 -0.02 -0.03 -0.04 1.64 1.76 2dx5A1 LEU 122 HD13 0.23 -0.02 -0.11 -0.04 0.93 0.99 2dx5A1 LEU 122 HD23 0.03 -0.01 -0.05 -0.04 0.89 0.81 2dx5A1 SER 123 H -0.22 0.44 -0.15 -0.55 8.46 7.99 2dx5A1 SER 123 HA -0.13 0.06 0.48 -0.75 4.49 4.15 2dx5A1 SER 123 HB2 -0.48 0.01 0.11 -0.04 3.95 3.54 2dx5A1 SER 123 HB3 -0.21 0.05 0.18 -0.04 3.93 3.91 2dx5A1 GLU 124 H -0.09 0.53 0.01 -0.55 8.60 8.50 2dx5A1 GLU 124 HA -0.04 0.01 0.28 -0.75 4.29 3.79 2dx5A1 GLU 124 HB2 -0.06 -0.00 0.07 -0.04 2.09 2.06 2dx5A1 GLU 124 HB3 -0.04 -0.00 -0.04 -0.04 1.99 1.87 2dx5A1 GLU 124 HG2 -0.03 -0.04 0.03 -0.04 2.34 2.26 2dx5A1 GLU 124 HG3 -0.05 0.20 0.10 -0.04 2.34 2.55 2dx5A1 GLU 125 H -0.06 0.28 -0.40 -0.55 8.60 7.86 2dx5A1 GLU 125 HA -0.04 0.06 0.45 -0.75 4.29 4.01 2dx5A1 GLU 125 HB2 -0.06 0.15 0.11 -0.04 2.09 2.24 2dx5A1 GLU 125 HB3 -0.04 0.04 -0.03 -0.04 1.99 1.92 2dx5A1 GLU 125 HG2 -0.02 -0.01 -0.14 -0.04 2.34 2.12 2dx5A1 GLU 125 HG3 -0.03 0.14 0.04 -0.04 2.34 2.44 2dx5A1 MET 126 H -0.04 0.38 -0.21 -0.55 8.47 8.05 2dx5A1 MET 126 HA -0.02 0.05 0.35 -0.75 4.52 4.15 2dx5A1 MET 126 HB2 0.00 -0.13 0.08 -0.04 2.15 2.06 2dx5A1 MET 126 HB3 -0.02 0.26 0.23 -0.04 2.03 2.45 2dx5A1 MET 126 HG2 0.02 0.05 -0.16 -0.04 2.63 2.50 2dx5A1 MET 126 HG3 0.02 -0.14 -0.10 -0.04 2.56 2.31 2dx5A1 MET 126 HE3 0.11 0.01 -0.24 -0.04 2.10 1.95 2dx5A1 THR 127 H -0.02 0.50 -0.22 -0.55 8.28 7.99 2dx5A1 THR 127 HA 0.01 0.09 0.42 -0.75 4.39 4.15 2dx5A1 THR 127 HB 0.00 -0.07 0.01 -0.04 4.32 4.22 2dx5A1 THR 127 HG23 0.02 0.01 0.02 -0.04 1.22 1.23 2dx5A1 GLN 128 H -0.03 0.35 -0.28 -0.55 8.47 7.97 2dx5A1 GLN 128 HA -0.02 0.08 0.71 -0.75 4.36 4.37 2dx5A1 GLN 128 HB2 -0.03 0.14 0.13 -0.04 2.15 2.34 2dx5A1 GLN 128 HB3 -0.04 -0.05 0.22 -0.04 2.02 2.11 2dx5A1 GLN 128 HG2 -0.02 -0.05 0.04 -0.04 2.40 2.33 2dx5A1 GLN 128 HG3 -0.02 -0.04 0.05 -0.04 2.39 2.34 2dx5A1 GLN 128 HE21 -0.01 -0.04 -0.10 -0.04 6.97 6.78 2dx5A1 GLN 128 HE22 -0.01 -0.03 -0.06 -0.04 7.69 7.55 2dx5A1 ARG 129 H -0.03 0.31 -0.80 -0.55 8.46 7.39 2dx5A1 ARG 129 HA -0.10 0.11 0.74 -0.75 4.34 4.34 2dx5A1 ARG 129 HB2 -0.04 0.13 0.11 -0.04 1.90 2.05 2dx5A1 ARG 129 HB3 -0.04 -0.10 0.20 -0.04 1.80 1.81 2dx5A1 ARG 129 HG2 -0.18 0.05 0.05 -0.04 1.67 1.56 2dx5A1 ARG 129 HG3 -0.07 -0.08 -0.05 -0.04 1.67 1.42 2dx5A1 ARG 129 HD2 -0.12 0.01 0.22 -0.04 3.22 3.29 2dx5A1 ARG 129 HD3 -0.05 -0.02 0.08 -0.04 3.22 3.19 2dx5A1 ARG 130 H -0.03 0.20 -0.36 -0.55 8.46 7.71 2dx5A1 ARG 130 HA -0.01 0.31 0.78 -0.75 4.34 4.66 2dx5A1 ARG 130 HB2 -0.01 -0.04 0.03 -0.04 1.90 1.84 2dx5A1 ARG 130 HB3 -0.01 -0.03 0.06 -0.04 1.80 1.77 2dx5A1 ARG 130 HG2 -0.01 0.08 -0.22 -0.04 1.67 1.48 2dx5A1 ARG 130 HG3 -0.01 -0.06 0.01 -0.04 1.67 1.56 2dx5A1 ARG 130 HD2 -0.00 -0.04 -0.01 -0.04 3.22 3.12 2dx5A1 ARG 130 HD3 -0.01 -0.06 -0.01 -0.04 3.22 3.11