============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. PHE 9 1.000 -152.709 65.972 -18.432 -99.200 -91.000 HIS 11 0.900 -146.656 75.354 -12.155 -99.200 -91.000 PHE 45 1.000 -148.753 56.493 -14.838 -99.200 -91.000 PHE 52 1.000 -135.740 37.309 -19.489 -99.200 -91.000 HIS 54 0.900 -132.086 42.871 -14.896 -99.200 -91.000 HIS 60 0.900 -141.574 55.234 -8.082 -99.200 -91.000 PHE 61 1.000 -142.143 56.860 -16.042 -99.200 -91.000 HIS 66 0.900 -150.795 70.929 -12.046 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2wdhJ1 LYS 3 HA -0.00 -0.08 0.23 -0.75 4.32 3.71 2wdhJ1 LYS 3 HB2 -0.00 -0.07 0.03 -0.04 1.87 1.79 2wdhJ1 LYS 3 HB3 -0.00 -0.04 -0.02 -0.04 1.79 1.69 2wdhJ1 LYS 3 HG2 -0.00 -0.03 0.09 -0.04 1.46 1.48 2wdhJ1 LYS 3 HG3 -0.00 0.10 0.15 -0.04 1.46 1.67 2wdhJ1 LYS 3 HD2 -0.00 -0.02 0.09 -0.04 1.69 1.72 2wdhJ1 LYS 3 HD3 -0.00 -0.02 0.04 -0.04 1.68 1.67 2wdhJ1 LYS 3 HE2 -0.00 -0.04 0.04 -0.04 2.99 2.95 2wdhJ1 LYS 3 HE3 -0.00 0.00 0.04 -0.04 2.99 2.99 2wdhJ1 ILE 4 H -0.00 0.20 0.07 -0.55 8.25 7.97 2wdhJ1 ILE 4 HA -0.00 0.16 0.82 -0.75 4.18 4.40 2wdhJ1 ILE 4 HB -0.00 -0.08 0.01 -0.04 1.89 1.78 2wdhJ1 ILE 4 HG12 -0.00 0.04 -0.10 -0.04 1.49 1.39 2wdhJ1 ILE 4 HG13 -0.00 0.00 -0.09 -0.04 1.21 1.09 2wdhJ1 ILE 4 HG23 -0.00 -0.00 -0.09 -0.04 0.93 0.80 2wdhJ1 ILE 4 HD13 -0.00 -0.03 -0.09 -0.04 0.88 0.72 2wdhJ1 ARG 5 H -0.00 0.93 0.47 -0.55 8.46 9.31 2wdhJ1 ARG 5 HA -0.00 0.13 1.09 -0.75 4.34 4.80 2wdhJ1 ARG 5 HB2 -0.00 0.05 -0.13 -0.04 1.90 1.77 2wdhJ1 ARG 5 HB3 -0.00 0.00 0.02 -0.04 1.80 1.78 2wdhJ1 ARG 5 HG2 -0.00 -0.10 -0.31 -0.04 1.67 1.22 2wdhJ1 ARG 5 HG3 -0.00 0.02 -0.04 -0.04 1.67 1.61 2wdhJ1 ARG 5 HD2 0.00 -0.04 -0.11 -0.04 3.22 3.03 2wdhJ1 ARG 5 HD3 0.00 0.03 -0.09 -0.04 3.22 3.12 2wdhJ1 ILE 6 H -0.00 0.43 0.33 -0.55 8.25 8.46 2wdhJ1 ILE 6 HA -0.00 0.50 1.38 -0.75 4.18 5.30 2wdhJ1 ILE 6 HB -0.01 -0.02 0.05 -0.04 1.89 1.87 2wdhJ1 ILE 6 HG12 -0.00 0.19 0.23 -0.04 1.49 1.86 2wdhJ1 ILE 6 HG13 -0.00 -0.14 0.22 -0.04 1.21 1.24 2wdhJ1 ILE 6 HG23 -0.00 -0.02 -0.16 -0.04 0.93 0.70 2wdhJ1 ILE 6 HD13 -0.01 -0.02 -0.04 -0.04 0.88 0.77 2wdhJ1 LYS 7 H -0.00 0.37 0.30 -0.55 8.42 8.53 2wdhJ1 LYS 7 HA 0.00 0.23 0.99 -0.75 4.32 4.79 2wdhJ1 LYS 7 HB2 -0.00 -0.10 0.11 -0.04 1.87 1.84 2wdhJ1 LYS 7 HB3 0.00 0.02 -0.03 -0.04 1.79 1.74 2wdhJ1 LYS 7 HG2 0.00 -0.02 -0.18 -0.04 1.46 1.22 2wdhJ1 LYS 7 HG3 0.00 -0.02 -0.07 -0.04 1.46 1.34 2wdhJ1 LYS 7 HD2 0.01 -0.01 -0.02 -0.04 1.69 1.63 2wdhJ1 LYS 7 HD3 0.00 0.09 0.00 -0.04 1.68 1.73 2wdhJ1 LYS 7 HE2 0.00 0.00 -0.11 -0.04 2.99 2.84 2wdhJ1 LYS 7 HE3 0.00 -0.02 -0.07 -0.04 2.99 2.87 2wdhJ1 LEU 8 H 0.00 0.82 0.35 -0.55 8.37 9.00 2wdhJ1 LEU 8 HA -0.01 0.25 0.95 -0.75 4.35 4.78 2wdhJ1 LEU 8 HB2 -0.00 -0.03 0.02 -0.04 1.64 1.59 2wdhJ1 LEU 8 HB3 -0.01 -0.00 -0.01 -0.04 1.64 1.58 2wdhJ1 LEU 8 HG -0.01 -0.03 -0.37 -0.04 1.64 1.19 2wdhJ1 LEU 8 HD13 -0.01 -0.01 -0.14 -0.04 0.93 0.72 2wdhJ1 LEU 8 HD23 -0.02 0.02 0.07 -0.04 0.89 0.92 2wdhJ1 ARG 9 H -0.02 0.18 0.03 -0.55 8.46 8.10 2wdhJ1 ARG 9 HA 0.03 0.23 0.67 -0.75 4.34 4.52 2wdhJ1 ARG 9 HB2 -0.03 -0.07 0.02 -0.04 1.90 1.77 2wdhJ1 ARG 9 HB3 -0.00 -0.01 0.23 -0.04 1.80 1.98 2wdhJ1 ARG 9 HG2 0.03 0.13 0.09 -0.04 1.67 1.88 2wdhJ1 ARG 9 HG3 0.00 -0.13 -0.56 -0.04 1.67 0.94 2wdhJ1 ARG 9 HD2 0.02 0.07 -0.01 -0.04 3.22 3.25 2wdhJ1 ARG 9 HD3 0.01 -0.02 -0.07 -0.04 3.22 3.10 2wdhJ1 GLY 10 H -0.06 0.31 0.17 -0.55 8.43 8.30 2wdhJ1 GLY 10 HA2 -0.35 0.12 0.32 -0.51 4.01 3.59 2wdhJ1 GLY 10 HA3 -0.10 0.08 0.92 -0.51 4.01 4.39 2wdhJ1 PHE 11 H 0.02 -0.01 0.13 -0.55 8.34 7.92 2wdhJ1 PHE 11 HA 0.16 0.34 1.08 -0.75 4.62 5.45 2wdhJ1 PHE 11 HB2 0.04 -0.07 0.10 -0.04 3.15 3.18 2wdhJ1 PHE 11 HB3 0.06 0.01 0.01 -0.04 3.06 3.10 2wdhJ1 PHE 11 HD2 0.05 0.10 0.01 -0.04 7.28 7.39 2wdhJ1 PHE 11 HE2 0.03 0.02 -0.04 -0.04 7.38 7.34 2wdhJ1 PHE 11 HZ 0.03 0.01 -0.04 -0.04 7.32 7.27 2wdhJ1 ASP 12 H 0.13 0.01 0.13 -0.55 8.40 8.12 2wdhJ1 ASP 12 HA 0.09 0.19 0.62 -0.75 4.63 4.78 2wdhJ1 ASP 12 HB2 0.08 0.14 0.13 -0.04 2.71 3.02 2wdhJ1 ASP 12 HB3 0.04 -0.08 0.19 -0.04 2.70 2.81 2wdhJ1 HIS 13 H 0.02 0.25 0.17 -0.55 8.41 8.30 2wdhJ1 HIS 13 HA -0.43 0.16 0.35 -0.75 4.63 3.95 2wdhJ1 HIS 13 HB2 -0.46 0.08 0.09 -0.04 3.26 2.93 2wdhJ1 HIS 13 HB3 -0.44 0.05 0.12 -0.04 3.20 2.90 2wdhJ1 HIS 13 HD2 0.02 0.04 0.02 -0.04 6.97 7.01 2wdhJ1 HIS 13 HE1 -0.01 -0.00 -0.08 -0.04 7.75 7.61 2wdhJ1 LYS 14 H 0.04 -0.08 -0.80 -0.55 8.42 7.03 2wdhJ1 LYS 14 HA -0.15 0.31 0.94 -0.75 4.32 4.67 2wdhJ1 LYS 14 HB2 0.05 -0.07 0.06 -0.04 1.87 1.87 2wdhJ1 LYS 14 HB3 0.00 0.08 -0.02 -0.04 1.79 1.81 2wdhJ1 LYS 14 HG2 0.07 0.10 -0.08 -0.04 1.46 1.52 2wdhJ1 LYS 14 HG3 0.43 -0.11 -0.30 -0.04 1.46 1.44 2wdhJ1 LYS 14 HD2 0.09 -0.04 -0.02 -0.04 1.69 1.68 2wdhJ1 LYS 14 HD3 0.07 0.05 -0.03 -0.04 1.68 1.72 2wdhJ1 LYS 14 HE2 0.16 0.05 -0.03 -0.04 2.99 3.12 2wdhJ1 LYS 14 HE3 0.14 -0.03 -0.04 -0.04 2.99 3.01 2wdhJ1 THR 15 H 0.00 0.09 0.06 -0.55 8.28 7.89 2wdhJ1 THR 15 HA -0.02 0.15 0.47 -0.75 4.39 4.24 2wdhJ1 THR 15 HB -0.01 0.01 0.19 -0.04 4.32 4.46 2wdhJ1 THR 15 HG23 0.01 0.02 0.06 -0.04 1.22 1.27 2wdhJ1 LEU 16 H -0.05 0.02 -0.66 -0.55 8.37 7.14 2wdhJ1 LEU 16 HA -0.03 0.18 0.78 -0.75 4.35 4.52 2wdhJ1 LEU 16 HB2 -0.03 -0.03 -0.12 -0.04 1.64 1.43 2wdhJ1 LEU 16 HB3 -0.07 0.05 -0.16 -0.04 1.64 1.42 2wdhJ1 LEU 16 HG 0.00 0.04 -0.40 -0.04 1.64 1.25 2wdhJ1 LEU 16 HD13 -0.02 0.00 -0.36 -0.04 0.93 0.51 2wdhJ1 LEU 16 HD23 -0.02 -0.04 -0.07 -0.04 0.89 0.72 2wdhJ1 ASP 17 H -0.09 0.05 -0.42 -0.55 8.40 7.39 2wdhJ1 ASP 17 HA -0.08 0.18 0.49 -0.75 4.63 4.47 2wdhJ1 ASP 17 HB2 -0.23 0.29 0.06 -0.04 2.71 2.79 2wdhJ1 ASP 17 HB3 -0.16 0.00 0.12 -0.04 2.70 2.63 2wdhJ1 ALA 18 H -0.05 0.10 -0.28 -0.55 8.40 7.63 2wdhJ1 ALA 18 HA -0.03 0.24 0.84 -0.75 4.34 4.63 2wdhJ1 ALA 18 HB3 -0.03 0.03 0.00 -0.04 1.41 1.37 2wdhJ1 SER 19 H -0.03 0.10 -0.25 -0.55 8.46 7.74 2wdhJ1 SER 19 HA -0.02 0.12 0.53 -0.75 4.49 4.38 2wdhJ1 SER 19 HB2 -0.02 0.02 0.07 -0.04 3.95 3.98 2wdhJ1 SER 19 HB3 -0.02 0.08 0.13 -0.04 3.93 4.09 2wdhJ1 ALA 20 H -0.03 0.11 -0.52 -0.55 8.40 7.41 2wdhJ1 ALA 20 HA -0.02 0.18 0.55 -0.75 4.34 4.30 2wdhJ1 ALA 20 HB3 -0.02 0.04 -0.06 -0.04 1.41 1.33 2wdhJ1 GLN 21 H -0.02 0.01 -0.60 -0.55 8.47 7.31 2wdhJ1 GLN 21 HA -0.02 0.18 0.54 -0.75 4.36 4.31 2wdhJ1 GLN 21 HB2 -0.03 0.12 0.05 -0.04 2.15 2.26 2wdhJ1 GLN 21 HB3 -0.02 0.02 0.05 -0.04 2.02 2.02 2wdhJ1 GLN 21 HG2 -0.02 -0.05 0.09 -0.04 2.40 2.38 2wdhJ1 GLN 21 HG3 -0.02 0.01 0.07 -0.04 2.39 2.42 2wdhJ1 GLN 21 HE21 -0.02 -0.03 0.02 -0.04 6.97 6.89 2wdhJ1 GLN 21 HE22 -0.02 0.02 0.03 -0.04 7.69 7.68 2wdhJ1 LYS 22 H -0.02 0.03 -0.62 -0.55 8.42 7.26 2wdhJ1 LYS 22 HA -0.01 0.09 0.64 -0.75 4.32 4.29 2wdhJ1 LYS 22 HB2 -0.01 0.21 0.14 -0.04 1.87 2.17 2wdhJ1 LYS 22 HB3 -0.01 0.07 0.12 -0.04 1.79 1.93 2wdhJ1 LYS 22 HG2 -0.01 -0.05 0.04 -0.04 1.46 1.40 2wdhJ1 LYS 22 HG3 -0.01 0.01 -0.01 -0.04 1.46 1.40 2wdhJ1 LYS 22 HD2 -0.01 -0.17 -0.67 -0.04 1.69 0.80 2wdhJ1 LYS 22 HD3 -0.01 0.00 -0.08 -0.04 1.68 1.55 2wdhJ1 LYS 22 HE2 -0.01 -0.02 -0.04 -0.04 2.99 2.87 2wdhJ1 LYS 22 HE3 -0.01 0.04 -0.07 -0.04 2.99 2.91 2wdhJ1 ILE 23 H -0.01 0.35 -0.23 -0.55 8.25 7.80 2wdhJ1 ILE 23 HA -0.01 0.05 0.34 -0.75 4.18 3.81 2wdhJ1 ILE 23 HB -0.01 0.06 0.07 -0.04 1.89 1.97 2wdhJ1 ILE 23 HG12 -0.01 0.02 0.02 -0.04 1.49 1.47 2wdhJ1 ILE 23 HG13 -0.01 0.21 0.14 -0.04 1.21 1.51 2wdhJ1 ILE 23 HG23 -0.01 0.01 -0.03 -0.04 0.93 0.86 2wdhJ1 ILE 23 HD13 -0.01 -0.02 -0.00 -0.04 0.88 0.81 2wdhJ1 VAL 24 H -0.01 0.26 -0.91 -0.55 8.24 7.04 2wdhJ1 VAL 24 HA -0.01 0.15 0.54 -0.75 4.13 4.05 2wdhJ1 VAL 24 HB -0.01 0.11 -0.24 -0.04 2.12 1.93 2wdhJ1 VAL 24 HG13 -0.01 -0.01 -0.03 -0.04 0.97 0.88 2wdhJ1 VAL 24 HG23 -0.01 0.00 -0.37 -0.04 0.95 0.54 2wdhJ1 GLU 25 H -0.01 0.24 0.23 -0.55 8.60 8.52 2wdhJ1 GLU 25 HA -0.01 0.21 0.97 -0.75 4.29 4.71 2wdhJ1 GLU 25 HB2 -0.01 0.07 0.15 -0.04 2.09 2.26 2wdhJ1 GLU 25 HB3 -0.01 -0.01 0.13 -0.04 1.99 2.07 2wdhJ1 GLU 25 HG2 -0.01 0.03 -0.07 -0.04 2.34 2.25 2wdhJ1 GLU 25 HG3 -0.01 0.03 -0.19 -0.04 2.34 2.13 2wdhJ1 ALA 26 H -0.01 0.29 0.26 -0.55 8.40 8.40 2wdhJ1 ALA 26 HA -0.00 0.17 0.73 -0.75 4.34 4.49 2wdhJ1 ALA 26 HB3 -0.01 0.04 0.12 -0.04 1.41 1.53 2wdhJ1 ALA 27 H -0.01 -0.15 -0.54 -0.55 8.40 7.16 2wdhJ1 ALA 27 HA -0.00 0.20 0.66 -0.75 4.34 4.44 2wdhJ1 ALA 27 HB3 -0.00 0.05 -0.30 -0.04 1.41 1.12 2wdhJ1 ARG 28 H -0.00 -0.04 -0.35 -0.55 8.46 7.51 2wdhJ1 ARG 28 HA -0.00 0.09 0.29 -0.75 4.34 3.96 2wdhJ1 ARG 28 HB2 -0.00 -0.04 0.13 -0.04 1.90 1.95 2wdhJ1 ARG 28 HB3 -0.00 0.06 0.02 -0.04 1.80 1.84 2wdhJ1 ARG 28 HG2 -0.00 -0.23 0.15 -0.04 1.67 1.55 2wdhJ1 ARG 28 HG3 -0.00 0.07 0.09 -0.04 1.67 1.78 2wdhJ1 ARG 28 HD2 -0.00 0.10 0.21 -0.04 3.22 3.48 2wdhJ1 ARG 28 HD3 -0.00 -0.06 0.11 -0.04 3.22 3.23 2wdhJ1 ARG 29 H -0.00 0.00 -0.31 -0.55 8.46 7.60 2wdhJ1 ARG 29 HA -0.00 0.12 0.43 -0.75 4.34 4.13 2wdhJ1 ARG 29 HB2 -0.00 0.07 0.11 -0.04 1.90 2.03 2wdhJ1 ARG 29 HB3 -0.00 -0.07 0.01 -0.04 1.80 1.69 2wdhJ1 ARG 29 HG2 -0.00 0.01 -0.31 -0.04 1.67 1.32 2wdhJ1 ARG 29 HG3 -0.00 -0.01 0.00 -0.04 1.67 1.62 2wdhJ1 ARG 29 HD2 -0.00 -0.03 -0.03 -0.04 3.22 3.12 2wdhJ1 ARG 29 HD3 -0.00 0.00 0.02 -0.04 3.22 3.19 2wdhJ1 SER 30 H -0.00 -0.05 -0.59 -0.55 8.46 7.28 2wdhJ1 SER 30 HA -0.00 0.13 0.52 -0.75 4.49 4.39 2wdhJ1 SER 30 HB2 -0.00 -0.26 -0.59 -0.04 3.95 3.06 2wdhJ1 SER 30 HB3 -0.00 0.05 -0.18 -0.04 3.93 3.75 2wdhJ1 GLY 31 H -0.00 0.36 -0.43 -0.55 8.43 7.81 2wdhJ1 GLY 31 HA2 -0.00 0.06 0.81 -0.51 4.01 4.36 2wdhJ1 GLY 31 HA3 -0.00 0.03 0.27 -0.51 4.01 3.80 2wdhJ1 ALA 32 H -0.00 0.03 0.15 -0.55 8.40 8.03 2wdhJ1 ALA 32 HA -0.00 0.09 0.39 -0.75 4.34 4.06 2wdhJ1 ALA 32 HB3 -0.00 -0.05 0.19 -0.04 1.41 1.51 2wdhJ1 GLN 33 H -0.00 0.02 0.20 -0.55 8.47 8.14 2wdhJ1 GLN 33 HA -0.00 0.23 0.74 -0.75 4.36 4.58 2wdhJ1 GLN 33 HB2 -0.00 -0.06 -0.01 -0.04 2.15 2.03 2wdhJ1 GLN 33 HB3 -0.00 0.05 0.02 -0.04 2.02 2.05 2wdhJ1 GLN 33 HG2 -0.00 0.13 0.02 -0.04 2.40 2.51 2wdhJ1 GLN 33 HG3 -0.00 -0.13 -0.76 -0.04 2.39 1.46 2wdhJ1 GLN 33 HE21 -0.00 -0.03 -0.01 -0.04 6.97 6.88 2wdhJ1 GLN 33 HE22 -0.00 0.05 0.00 -0.04 7.69 7.70 2wdhJ1 VAL 34 H -0.00 0.25 0.15 -0.55 8.24 8.09 2wdhJ1 VAL 34 HA -0.00 0.23 1.11 -0.75 4.13 4.71 2wdhJ1 VAL 34 HB -0.00 0.02 0.01 -0.04 2.12 2.10 2wdhJ1 VAL 34 HG13 -0.00 0.07 -0.30 -0.04 0.97 0.69 2wdhJ1 VAL 34 HG23 -0.00 -0.05 -0.35 -0.04 0.95 0.51 2wdhJ1 SER 35 H -0.00 0.70 0.33 -0.55 8.46 8.94 2wdhJ1 SER 35 HA -0.00 -0.05 0.54 -0.75 4.49 4.23 2wdhJ1 SER 35 HB2 -0.00 0.03 0.07 -0.04 3.95 4.01 2wdhJ1 SER 35 HB3 -0.00 -0.03 0.12 -0.04 3.93 3.97 2wdhJ1 GLY 36 H -0.00 0.02 0.21 -0.55 8.43 8.11 2wdhJ1 GLY 36 HA2 -0.01 0.05 0.34 -0.51 4.01 3.89 2wdhJ1 GLY 36 HA3 -0.00 -0.03 0.32 -0.51 4.01 3.79 2wdhJ1 PRO 37 HA -0.00 0.15 0.58 -0.51 4.44 4.66 2wdhJ1 PRO 37 HB2 -0.01 -0.06 0.07 -0.04 2.28 2.24 2wdhJ1 PRO 37 HB3 -0.01 0.02 -0.07 -0.04 2.02 1.92 2wdhJ1 PRO 37 HG2 -0.01 -0.06 -0.02 -0.04 2.03 1.89 2wdhJ1 PRO 37 HG3 -0.01 0.20 0.02 -0.04 2.03 2.19 2wdhJ1 PRO 37 HD2 -0.01 0.04 0.18 -0.04 3.68 3.85 2wdhJ1 PRO 37 HD3 -0.01 0.07 0.19 -0.04 3.65 3.86 2wdhJ1 ILE 38 H -0.00 0.75 0.49 -0.55 8.25 8.94 2wdhJ1 ILE 38 HA 0.00 0.20 1.02 -0.75 4.18 4.65 2wdhJ1 ILE 38 HB 0.01 -0.03 -0.02 -0.04 1.89 1.80 2wdhJ1 ILE 38 HG12 0.00 0.13 0.07 -0.04 1.49 1.65 2wdhJ1 ILE 38 HG13 0.01 -0.16 0.13 -0.04 1.21 1.15 2wdhJ1 ILE 38 HG23 0.00 0.05 -0.08 -0.04 0.93 0.86 2wdhJ1 ILE 38 HD13 0.00 -0.02 -0.07 -0.04 0.88 0.75 2wdhJ1 PRO 39 HA 0.02 0.02 0.92 -0.51 4.44 4.89 2wdhJ1 PRO 39 HB2 0.04 0.08 0.09 -0.04 2.28 2.45 2wdhJ1 PRO 39 HB3 0.02 -0.01 0.07 -0.04 2.02 2.06 2wdhJ1 PRO 39 HG2 0.02 -0.01 0.21 -0.04 2.03 2.21 2wdhJ1 PRO 39 HG3 0.02 -0.00 0.10 -0.04 2.03 2.10 2wdhJ1 PRO 39 HD2 0.01 0.06 0.26 -0.04 3.68 3.97 2wdhJ1 PRO 39 HD3 0.00 0.28 0.12 -0.04 3.65 4.01 2wdhJ1 LEU 40 H 0.02 0.06 -0.06 -0.55 8.37 7.85 2wdhJ1 LEU 40 HA 0.01 0.11 0.52 -0.75 4.35 4.24 2wdhJ1 LEU 40 HB2 0.01 0.04 0.10 -0.04 1.64 1.74 2wdhJ1 LEU 40 HB3 0.01 -0.01 -0.01 -0.04 1.64 1.59 2wdhJ1 LEU 40 HG 0.02 0.03 -0.19 -0.04 1.64 1.46 2wdhJ1 LEU 40 HD13 0.01 -0.00 -0.05 -0.04 0.93 0.85 2wdhJ1 LEU 40 HD23 0.02 -0.01 -0.18 -0.04 0.89 0.68 2wdhJ1 PRO 41 HA 0.01 -0.01 0.38 -0.51 4.44 4.31 2wdhJ1 PRO 41 HB2 -0.00 0.00 -0.08 -0.04 2.28 2.16 2wdhJ1 PRO 41 HB3 0.00 0.02 0.09 -0.04 2.02 2.09 2wdhJ1 PRO 41 HG2 0.01 0.02 0.07 -0.04 2.03 2.08 2wdhJ1 PRO 41 HG3 0.00 0.04 0.05 -0.04 2.03 2.08 2wdhJ1 PRO 41 HD2 0.01 0.07 0.16 -0.04 3.68 3.87 2wdhJ1 PRO 41 HD3 0.01 0.13 0.17 -0.04 3.65 3.91 2wdhJ1 THR 42 H -0.00 0.10 0.10 -0.55 8.28 7.93 2wdhJ1 THR 42 HA -0.02 0.12 0.56 -0.75 4.39 4.29 2wdhJ1 THR 42 HB -0.06 -0.06 0.15 -0.04 4.32 4.31 2wdhJ1 THR 42 HG23 -0.42 -0.02 -0.21 -0.04 1.22 0.52 2wdhJ1 ARG 43 H -0.01 0.38 0.09 -0.55 8.46 8.36 2wdhJ1 ARG 43 HA -0.03 -0.08 0.31 -0.75 4.34 3.79 2wdhJ1 ARG 43 HB2 -0.00 0.08 0.14 -0.04 1.90 2.09 2wdhJ1 ARG 43 HB3 -0.01 -0.02 0.01 -0.04 1.80 1.74 2wdhJ1 ARG 43 HG2 -0.00 0.10 0.04 -0.04 1.67 1.77 2wdhJ1 ARG 43 HG3 0.01 0.02 0.05 -0.04 1.67 1.70 2wdhJ1 ARG 43 HD2 -0.01 -0.04 -0.00 -0.04 3.22 3.13 2wdhJ1 ARG 43 HD3 0.00 -0.01 -0.00 -0.04 3.22 3.17 2wdhJ1 VAL 44 H -0.06 0.09 0.21 -0.55 8.24 7.93 2wdhJ1 VAL 44 HA -0.11 0.09 0.81 -0.75 4.13 4.17 2wdhJ1 VAL 44 HB -0.09 -0.00 0.09 -0.04 2.12 2.07 2wdhJ1 VAL 44 HG13 -0.14 -0.05 -0.22 -0.04 0.97 0.52 2wdhJ1 VAL 44 HG23 -0.10 0.05 -0.03 -0.04 0.95 0.83 2wdhJ1 ARG 45 H -0.18 0.09 -0.13 -0.55 8.46 7.70 2wdhJ1 ARG 45 HA -0.15 0.21 0.92 -0.75 4.34 4.57 2wdhJ1 ARG 45 HB2 -0.10 0.12 0.05 -0.04 1.90 1.92 2wdhJ1 ARG 45 HB3 -0.23 -0.07 0.26 -0.04 1.80 1.72 2wdhJ1 ARG 45 HG2 -0.03 0.04 -0.01 -0.04 1.67 1.63 2wdhJ1 ARG 45 HG3 0.01 -0.00 0.01 -0.04 1.67 1.65 2wdhJ1 ARG 45 HD2 0.01 -0.04 -0.09 -0.04 3.22 3.06 2wdhJ1 ARG 45 HD3 -0.11 0.08 -0.03 -0.04 3.22 3.11 2wdhJ1 ARG 46 H -0.22 0.18 0.01 -0.55 8.46 7.88 2wdhJ1 ARG 46 HA -0.56 0.12 0.86 -0.75 4.34 4.00 2wdhJ1 ARG 46 HB2 -0.16 0.02 -0.05 -0.04 1.90 1.66 2wdhJ1 ARG 46 HB3 -0.20 0.03 -0.04 -0.04 1.80 1.54 2wdhJ1 ARG 46 HG2 -0.19 -0.03 -0.14 -0.04 1.67 1.28 2wdhJ1 ARG 46 HG3 -0.17 -0.06 -0.12 -0.04 1.67 1.28 2wdhJ1 ARG 46 HD2 -0.13 0.02 -0.07 -0.04 3.22 2.99 2wdhJ1 ARG 46 HD3 -0.20 0.02 -0.10 -0.04 3.22 2.90 2wdhJ1 PHE 47 H -0.10 0.53 0.21 -0.55 8.34 8.42 2wdhJ1 PHE 47 HA 0.03 -0.01 0.46 -0.75 4.62 4.35 2wdhJ1 PHE 47 HB2 0.08 0.04 -0.02 -0.04 3.15 3.21 2wdhJ1 PHE 47 HB3 0.04 0.07 0.17 -0.04 3.06 3.30 2wdhJ1 PHE 47 HD2 0.14 0.01 0.02 -0.04 7.28 7.41 2wdhJ1 PHE 47 HE2 0.03 -0.04 -0.13 -0.04 7.38 7.20 2wdhJ1 PHE 47 HZ -0.06 -0.02 -0.10 -0.04 7.32 7.10 2wdhJ1 THR 48 H 0.17 0.14 0.15 -0.55 8.28 8.18 2wdhJ1 THR 48 HA 0.14 0.07 0.87 -0.75 4.39 4.72 2wdhJ1 THR 48 HB 0.10 0.01 0.04 -0.04 4.32 4.43 2wdhJ1 THR 48 HG23 -0.04 0.01 -0.15 -0.04 1.22 1.00 2wdhJ1 VAL 49 H -0.07 0.44 0.30 -0.55 8.24 8.36 2wdhJ1 VAL 49 HA 0.02 0.15 0.80 -0.75 4.13 4.34 2wdhJ1 VAL 49 HB 0.08 0.04 -0.17 -0.04 2.12 2.03 2wdhJ1 VAL 49 HG13 -0.06 -0.00 0.00 -0.04 0.97 0.87 2wdhJ1 VAL 49 HG23 0.04 0.02 -0.04 -0.04 0.95 0.93 2wdhJ1 ILE 50 H 0.00 0.22 0.09 -0.55 8.25 8.01 2wdhJ1 ILE 50 HA -0.03 0.05 0.84 -0.75 4.18 4.29 2wdhJ1 ILE 50 HB 0.01 0.10 -0.03 -0.04 1.89 1.93 2wdhJ1 ILE 50 HG12 0.01 0.06 0.13 -0.04 1.49 1.64 2wdhJ1 ILE 50 HG13 -0.00 0.02 0.00 -0.04 1.21 1.19 2wdhJ1 ILE 50 HG23 -0.01 0.01 -0.13 -0.04 0.93 0.76 2wdhJ1 ILE 50 HD13 -0.00 -0.07 -0.07 -0.04 0.88 0.69 2wdhJ1 ARG 51 H -0.04 0.10 0.16 -0.55 8.46 8.13 2wdhJ1 ARG 51 HA 0.00 -0.00 0.26 -0.75 4.34 3.85 2wdhJ1 ARG 51 HB2 -0.02 -0.08 0.18 -0.04 1.90 1.94 2wdhJ1 ARG 51 HB3 -0.02 -0.02 0.02 -0.04 1.80 1.74 2wdhJ1 ARG 51 HG2 -0.05 -0.07 0.03 -0.04 1.67 1.54 2wdhJ1 ARG 51 HG3 -0.06 -0.05 0.29 -0.04 1.67 1.81 2wdhJ1 ARG 51 HD2 -0.05 0.16 0.16 -0.04 3.22 3.45 2wdhJ1 ARG 51 HD3 -0.03 -0.11 0.01 -0.04 3.22 3.05 2wdhJ1 GLY 52 H 0.02 0.05 -0.06 -0.55 8.43 7.90 2wdhJ1 GLY 52 HA2 0.05 0.04 0.35 -0.51 4.01 3.94 2wdhJ1 GLY 52 HA3 0.15 -0.09 0.21 -0.51 4.01 3.77 2wdhJ1 PRO 53 HA 0.08 0.21 0.61 -0.51 4.44 4.83 2wdhJ1 PRO 53 HB2 0.09 0.02 0.03 -0.04 2.28 2.38 2wdhJ1 PRO 53 HB3 0.06 0.05 0.12 -0.04 2.02 2.21 2wdhJ1 PRO 53 HG2 0.12 -0.12 0.16 -0.04 2.03 2.14 2wdhJ1 PRO 53 HG3 0.05 0.05 0.10 -0.04 2.03 2.19 2wdhJ1 PRO 53 HD2 0.09 0.02 0.22 -0.04 3.68 3.96 2wdhJ1 PRO 53 HD3 0.06 0.20 0.14 -0.04 3.65 4.01 2wdhJ1 PHE 54 H 0.27 0.03 -0.02 -0.55 8.34 8.07 2wdhJ1 PHE 54 HA -0.00 0.14 0.43 -0.75 4.62 4.44 2wdhJ1 PHE 54 HB2 0.02 -0.02 0.11 -0.04 3.15 3.22 2wdhJ1 PHE 54 HB3 -0.04 -0.12 0.14 -0.04 3.06 3.00 2wdhJ1 PHE 54 HD2 -0.04 0.02 0.01 -0.04 7.28 7.23 2wdhJ1 PHE 54 HE2 -0.02 -0.00 -0.01 -0.04 7.38 7.30 2wdhJ1 PHE 54 HZ -0.02 -0.01 -0.01 -0.04 7.32 7.24 2wdhJ1 LYS 55 H -0.06 0.09 -0.10 -0.55 8.42 7.79 2wdhJ1 LYS 55 HA -0.13 0.08 0.31 -0.75 4.32 3.84 2wdhJ1 LYS 55 HB2 -0.27 -0.06 0.02 -0.04 1.87 1.52 2wdhJ1 LYS 55 HB3 -0.46 0.29 -0.04 -0.04 1.79 1.54 2wdhJ1 LYS 55 HG2 -0.53 -0.09 -0.04 -0.04 1.46 0.76 2wdhJ1 LYS 55 HG3 -0.35 -0.02 0.03 -0.04 1.46 1.08 2wdhJ1 LYS 55 HD2 -0.51 -0.02 -0.04 -0.04 1.69 1.08 2wdhJ1 LYS 55 HD3 -0.41 0.00 -0.04 -0.04 1.68 1.19 2wdhJ1 LYS 55 HE2 -0.89 0.17 -0.12 -0.04 2.99 2.10 2wdhJ1 LYS 55 HE3 -3.48 -0.09 -0.19 -0.04 2.99 -0.82 2wdhJ1 HIS 56 H 0.01 0.28 -0.20 -0.55 8.41 7.95 2wdhJ1 HIS 56 HA -0.02 0.14 0.57 -0.75 4.63 4.57 2wdhJ1 HIS 56 HB2 -0.01 0.01 0.06 -0.04 3.26 3.30 2wdhJ1 HIS 56 HB3 -0.01 0.01 0.11 -0.04 3.20 3.27 2wdhJ1 HIS 56 HD2 0.05 -0.09 -0.25 -0.04 6.97 6.64 2wdhJ1 HIS 56 HE1 0.04 0.01 0.01 -0.04 7.75 7.76 2wdhJ1 LYS 57 H -0.04 0.18 -0.03 -0.55 8.42 7.98 2wdhJ1 LYS 57 HA -0.01 0.07 0.22 -0.75 4.32 3.85 2wdhJ1 LYS 57 HB2 -0.03 -0.02 0.07 -0.04 1.87 1.85 2wdhJ1 LYS 57 HB3 -0.02 0.03 0.13 -0.04 1.79 1.88 2wdhJ1 LYS 57 HG2 -0.05 -0.02 0.05 -0.04 1.46 1.39 2wdhJ1 LYS 57 HG3 -0.04 0.02 0.04 -0.04 1.46 1.45 2wdhJ1 LYS 57 HD2 -0.02 0.00 0.03 -0.04 1.69 1.66 2wdhJ1 LYS 57 HD3 -0.03 0.04 0.02 -0.04 1.68 1.66 2wdhJ1 LYS 57 HE2 -0.02 -0.01 0.09 -0.04 2.99 3.01 2wdhJ1 LYS 57 HE3 -0.02 0.01 0.02 -0.04 2.99 2.95 2wdhJ1 ASP 58 H 0.03 0.39 -0.57 -0.55 8.40 7.71 2wdhJ1 ASP 58 HA -0.02 0.21 0.98 -0.75 4.63 5.04 2wdhJ1 ASP 58 HB2 0.00 0.03 -0.01 -0.04 2.71 2.70 2wdhJ1 ASP 58 HB3 -0.02 -0.19 0.20 -0.04 2.70 2.65 2wdhJ1 SER 59 H -0.03 0.11 0.14 -0.55 8.46 8.13 2wdhJ1 SER 59 HA -0.06 0.03 0.38 -0.75 4.49 4.08 2wdhJ1 SER 59 HB2 -0.04 0.04 0.20 -0.04 3.95 4.11 2wdhJ1 SER 59 HB3 -0.03 -0.04 0.12 -0.04 3.93 3.94 2wdhJ1 ARG 60 H -0.09 -0.07 -0.37 -0.55 8.46 7.37 2wdhJ1 ARG 60 HA -0.08 -0.03 0.66 -0.75 4.34 4.14 2wdhJ1 ARG 60 HB2 -0.19 -0.09 -0.03 -0.04 1.90 1.56 2wdhJ1 ARG 60 HB3 -0.10 0.50 0.41 -0.04 1.80 2.56 2wdhJ1 ARG 60 HG2 -0.04 0.11 -0.13 -0.04 1.67 1.56 2wdhJ1 ARG 60 HG3 -0.07 -0.15 -0.19 -0.04 1.67 1.22 2wdhJ1 ARG 60 HD2 -0.08 -0.05 -0.14 -0.04 3.22 2.91 2wdhJ1 ARG 60 HD3 -0.04 -0.04 -0.30 -0.04 3.22 2.81 2wdhJ1 GLU 61 H -0.18 0.59 0.31 -0.55 8.60 8.77 2wdhJ1 GLU 61 HA -0.23 0.10 0.74 -0.75 4.29 4.14 2wdhJ1 GLU 61 HB2 -0.12 0.06 -0.19 -0.04 2.09 1.79 2wdhJ1 GLU 61 HB3 -0.22 -0.02 0.06 -0.04 1.99 1.77 2wdhJ1 GLU 61 HG2 -0.24 -0.00 -0.10 -0.04 2.34 1.95 2wdhJ1 GLU 61 HG3 -0.09 0.03 0.04 -0.04 2.34 2.29 2wdhJ1 HIS 62 H -0.10 0.25 0.17 -0.55 8.41 8.19 2wdhJ1 HIS 62 HA -0.54 0.20 1.09 -0.75 4.63 4.64 2wdhJ1 HIS 62 HB2 -0.05 0.10 -0.13 -0.04 3.26 3.13 2wdhJ1 HIS 62 HB3 -0.10 -0.14 0.07 -0.04 3.20 2.99 2wdhJ1 HIS 62 HD2 -0.09 0.01 0.20 -0.04 6.97 7.04 2wdhJ1 HIS 62 HE1 -0.03 0.01 -0.04 -0.04 7.75 7.64 2wdhJ1 PHE 63 H -0.07 0.37 0.27 -0.55 8.34 8.36 2wdhJ1 PHE 63 HA 0.02 0.15 0.91 -0.75 4.62 4.95 2wdhJ1 PHE 63 HB2 0.09 0.10 0.06 -0.04 3.15 3.35 2wdhJ1 PHE 63 HB3 0.05 0.01 0.08 -0.04 3.06 3.16 2wdhJ1 PHE 63 HD2 0.19 0.04 0.00 -0.04 7.28 7.48 2wdhJ1 PHE 63 HE2 0.04 0.01 -0.05 -0.04 7.38 7.34 2wdhJ1 PHE 63 HZ 0.02 0.01 -0.06 -0.04 7.32 7.26 2wdhJ1 GLU 64 H 0.09 0.18 0.20 -0.55 8.60 8.52 2wdhJ1 GLU 64 HA -0.42 0.28 1.00 -0.75 4.29 4.40 2wdhJ1 GLU 64 HB2 -0.21 -0.10 -0.15 -0.04 2.09 1.58 2wdhJ1 GLU 64 HB3 -0.19 -0.01 -0.16 -0.04 1.99 1.59 2wdhJ1 GLU 64 HG2 -0.05 -0.03 0.02 -0.04 2.34 2.24 2wdhJ1 GLU 64 HG3 -0.09 -0.02 -0.09 -0.04 2.34 2.10 2wdhJ1 LEU 65 H -0.35 0.46 0.06 -0.55 8.37 7.99 2wdhJ1 LEU 65 HA -0.22 0.15 0.84 -0.75 4.35 4.36 2wdhJ1 LEU 65 HB2 -0.07 0.01 -0.03 -0.04 1.64 1.51 2wdhJ1 LEU 65 HB3 -0.21 0.07 0.26 -0.04 1.64 1.71 2wdhJ1 LEU 65 HG -0.43 -0.00 -0.00 -0.04 1.64 1.17 2wdhJ1 LEU 65 HD13 -0.71 -0.00 -0.03 -0.04 0.93 0.16 2wdhJ1 LEU 65 HD23 -0.01 -0.00 0.00 -0.04 0.89 0.85 2wdhJ1 ARG 66 H -0.15 0.14 -0.08 -0.55 8.46 7.82 2wdhJ1 ARG 66 HA -0.15 -0.01 0.43 -0.75 4.34 3.85 2wdhJ1 ARG 66 HB2 -0.09 -0.00 0.17 -0.04 1.90 1.93 2wdhJ1 ARG 66 HB3 -0.34 0.07 -0.05 -0.04 1.80 1.43 2wdhJ1 ARG 66 HG2 -0.14 0.02 -0.02 -0.04 1.67 1.48 2wdhJ1 ARG 66 HG3 -0.11 -0.08 -0.01 -0.04 1.67 1.43 2wdhJ1 ARG 66 HD2 -0.05 -0.01 0.01 -0.04 3.22 3.13 2wdhJ1 ARG 66 HD3 -0.12 0.04 -0.02 -0.04 3.22 3.08 2wdhJ1 THR 67 H -0.05 0.39 0.34 -0.55 8.28 8.40 2wdhJ1 THR 67 HA 0.39 0.15 0.87 -0.75 4.39 5.04 2wdhJ1 THR 67 HB 0.22 -0.02 0.13 -0.04 4.32 4.60 2wdhJ1 THR 67 HG23 0.04 0.03 0.17 -0.04 1.22 1.42 2wdhJ1 HIS 68 H 0.32 0.23 0.05 -0.55 8.41 8.47 2wdhJ1 HIS 68 HA 0.06 -0.01 0.34 -0.75 4.63 4.26 2wdhJ1 HIS 68 HB2 0.08 -0.04 -0.28 -0.04 3.26 2.98 2wdhJ1 HIS 68 HB3 0.06 0.05 -0.10 -0.04 3.20 3.17 2wdhJ1 HIS 68 HD2 0.08 0.04 -0.03 -0.04 6.97 7.02 2wdhJ1 HIS 68 HE1 0.04 -0.03 0.07 -0.04 7.75 7.79 2wdhJ1 ASN 69 H 0.13 0.25 0.15 -0.55 8.53 8.52 2wdhJ1 ASN 69 HA 0.06 0.15 0.83 -0.75 4.76 5.05 2wdhJ1 ASN 69 HB2 0.04 0.16 -0.09 -0.04 2.88 2.95 2wdhJ1 ASN 69 HB3 0.03 -0.08 -0.05 -0.04 2.79 2.65 2wdhJ1 ASN 69 HD21 0.02 -0.06 -0.01 -0.04 7.03 6.95 2wdhJ1 ASN 69 HD22 0.02 0.14 0.05 -0.04 7.74 7.91 2wdhJ1 ARG 70 H 0.03 0.41 0.33 -0.55 8.46 8.68 2wdhJ1 ARG 70 HA 0.02 -0.00 0.85 -0.75 4.34 4.46 2wdhJ1 ARG 70 HB2 0.02 -0.02 -0.32 -0.04 1.90 1.54 2wdhJ1 ARG 70 HB3 0.01 0.01 -0.00 -0.04 1.80 1.78 2wdhJ1 ARG 70 HG2 -0.00 -0.02 -0.17 -0.04 1.67 1.43 2wdhJ1 ARG 70 HG3 0.01 0.07 -0.10 -0.04 1.67 1.60 2wdhJ1 ARG 70 HD2 -0.02 0.02 -0.16 -0.04 3.22 3.02 2wdhJ1 ARG 70 HD3 -0.02 -0.00 -0.15 -0.04 3.22 3.01 2wdhJ1 LEU 71 H 0.01 0.95 0.46 -0.55 8.37 9.24 2wdhJ1 LEU 71 HA 0.00 0.23 1.08 -0.75 4.35 4.91 2wdhJ1 LEU 71 HB2 0.01 -0.08 -0.07 -0.04 1.64 1.45 2wdhJ1 LEU 71 HB3 0.01 0.02 0.10 -0.04 1.64 1.73 2wdhJ1 LEU 71 HG 0.00 -0.00 -0.14 -0.04 1.64 1.46 2wdhJ1 LEU 71 HD13 0.00 0.11 0.03 -0.04 0.93 1.03 2wdhJ1 LEU 71 HD23 0.00 -0.02 -0.07 -0.04 0.89 0.76 2wdhJ1 VAL 72 H -0.00 0.54 0.34 -0.55 8.24 8.57 2wdhJ1 VAL 72 HA -0.00 0.19 0.73 -0.75 4.13 4.29 2wdhJ1 VAL 72 HB -0.01 -0.04 0.05 -0.04 2.12 2.08 2wdhJ1 VAL 72 HG13 -0.01 0.06 -0.16 -0.04 0.97 0.83 2wdhJ1 VAL 72 HG23 -0.01 0.01 -0.19 -0.04 0.95 0.72 2wdhJ1 ASP 73 H -0.00 0.30 0.22 -0.55 8.40 8.37 2wdhJ1 ASP 73 HA -0.00 0.20 1.15 -0.75 4.63 5.22 2wdhJ1 ASP 73 HB2 -0.00 -0.08 0.08 -0.04 2.71 2.66 2wdhJ1 ASP 73 HB3 -0.00 0.19 0.00 -0.04 2.70 2.85 2wdhJ1 ILE 74 H -0.00 0.45 0.26 -0.55 8.25 8.41 2wdhJ1 ILE 74 HA -0.00 0.10 0.92 -0.75 4.18 4.44 2wdhJ1 ILE 74 HB -0.00 -0.05 -0.10 -0.04 1.89 1.69 2wdhJ1 ILE 74 HG12 -0.00 0.12 0.11 -0.04 1.49 1.68 2wdhJ1 ILE 74 HG13 -0.00 -0.05 -0.02 -0.04 1.21 1.10 2wdhJ1 ILE 74 HG23 -0.00 -0.01 -0.21 -0.04 0.93 0.67 2wdhJ1 ILE 74 HD13 -0.00 -0.01 -0.13 -0.04 0.88 0.69 2wdhJ1 ILE 75 H -0.00 0.48 0.35 -0.55 8.25 8.53 2wdhJ1 ILE 75 HA -0.00 0.36 0.82 -0.75 4.18 4.60 2wdhJ1 ILE 75 HB -0.00 -0.02 0.07 -0.04 1.89 1.90 2wdhJ1 ILE 75 HG12 -0.00 0.53 0.46 -0.04 1.49 2.43 2wdhJ1 ILE 75 HG13 -0.00 -0.09 0.18 -0.04 1.21 1.25 2wdhJ1 ILE 75 HG23 -0.00 0.02 -0.02 -0.04 0.93 0.89 2wdhJ1 ILE 75 HD13 -0.00 0.01 0.03 -0.04 0.88 0.87 2wdhJ1 ASN 76 H -0.00 -0.04 0.15 -0.55 8.53 8.10 2wdhJ1 ASN 76 HA -0.00 0.35 0.95 -0.75 4.76 5.30 2wdhJ1 ASN 76 HB2 -0.00 0.11 0.12 -0.04 2.88 3.07 2wdhJ1 ASN 76 HB3 -0.00 -0.46 0.34 -0.04 2.79 2.63 2wdhJ1 ASN 76 HD21 -0.00 -0.03 -0.18 -0.04 7.03 6.78 2wdhJ1 ASN 76 HD22 -0.00 0.14 -0.05 -0.04 7.74 7.79 2wdhJ1 PRO 77 HA -0.00 0.12 0.74 -0.51 4.44 4.78 2wdhJ1 PRO 77 HB2 -0.00 0.00 0.11 -0.04 2.28 2.34 2wdhJ1 PRO 77 HB3 -0.00 0.06 -0.02 -0.04 2.02 2.01 2wdhJ1 PRO 77 HG2 -0.00 -0.03 0.17 -0.04 2.03 2.12 2wdhJ1 PRO 77 HG3 -0.00 0.10 0.07 -0.04 2.03 2.16 2wdhJ1 PRO 77 HD2 -0.00 0.04 0.27 -0.04 3.68 3.94 2wdhJ1 PRO 77 HD3 -0.00 0.48 0.10 -0.04 3.65 4.19 2wdhJ1 ASN 78 H -0.00 0.24 0.06 -0.55 8.53 8.28 2wdhJ1 ASN 78 HA -0.00 0.27 0.92 -0.75 4.76 5.20 2wdhJ1 ASN 78 HB2 -0.00 -0.06 0.16 -0.04 2.88 2.94 2wdhJ1 ASN 78 HB3 -0.00 0.06 -0.02 -0.04 2.79 2.78 2wdhJ1 ASN 78 HD21 -0.00 0.44 0.31 -0.04 7.03 7.74 2wdhJ1 ASN 78 HD22 -0.00 -0.03 0.02 -0.04 7.74 7.69 2wdhJ1 ARG 79 H -0.00 0.20 0.15 -0.55 8.46 8.25 2wdhJ1 ARG 79 HA -0.00 0.09 0.37 -0.75 4.34 4.04 2wdhJ1 ARG 79 HB2 -0.00 0.01 0.06 -0.04 1.90 1.93 2wdhJ1 ARG 79 HB3 -0.00 0.04 0.04 -0.04 1.80 1.84 2wdhJ1 ARG 79 HG2 -0.00 -0.01 0.09 -0.04 1.67 1.70 2wdhJ1 ARG 79 HG3 -0.00 0.04 0.03 -0.04 1.67 1.69 2wdhJ1 ARG 79 HD2 -0.00 0.03 -0.02 -0.04 3.22 3.19 2wdhJ1 ARG 79 HD3 -0.00 -0.04 -0.09 -0.04 3.22 3.05 2wdhJ1 LYS 80 H -0.00 0.09 -0.23 -0.55 8.42 7.72 2wdhJ1 LYS 80 HA -0.00 0.07 0.43 -0.75 4.32 4.07 2wdhJ1 LYS 80 HB2 -0.00 -0.06 0.14 -0.04 1.87 1.91 2wdhJ1 LYS 80 HB3 -0.00 0.22 0.09 -0.04 1.79 2.06 2wdhJ1 LYS 80 HG2 -0.00 -0.04 0.06 -0.04 1.46 1.43 2wdhJ1 LYS 80 HG3 -0.00 0.03 0.04 -0.04 1.46 1.48 2wdhJ1 LYS 80 HD2 -0.00 0.01 -0.03 -0.04 1.69 1.63 2wdhJ1 LYS 80 HD3 -0.00 -0.01 -0.04 -0.04 1.68 1.59 2wdhJ1 LYS 80 HE2 -0.00 -0.00 -0.05 -0.04 2.99 2.89 2wdhJ1 LYS 80 HE3 -0.00 -0.01 0.09 -0.04 2.99 3.02 2wdhJ1 THR 81 H -0.00 0.15 -0.24 -0.55 8.28 7.64 2wdhJ1 THR 81 HA -0.00 0.10 0.42 -0.75 4.39 4.15 2wdhJ1 THR 81 HB -0.00 0.02 -0.08 -0.04 4.32 4.21 2wdhJ1 THR 81 HG23 -0.00 0.03 -0.30 -0.04 1.22 0.91 2wdhJ1 ILE 82 H -0.00 0.48 -0.01 -0.55 8.25 8.17 2wdhJ1 ILE 82 HA -0.00 0.02 0.20 -0.75 4.18 3.64 2wdhJ1 ILE 82 HB -0.00 0.04 -0.04 -0.04 1.89 1.85 2wdhJ1 ILE 82 HG12 -0.00 0.48 -0.14 -0.04 1.49 1.79 2wdhJ1 ILE 82 HG13 -0.00 -0.04 -0.22 -0.04 1.21 0.91 2wdhJ1 ILE 82 HG23 -0.00 -0.01 -0.01 -0.04 0.93 0.87 2wdhJ1 ILE 82 HD13 -0.00 -0.01 -0.10 -0.04 0.88 0.72 2wdhJ1 GLU 83 H -0.00 0.19 -1.15 -0.55 8.60 7.09 2wdhJ1 GLU 83 HA -0.00 0.06 0.56 -0.75 4.29 4.15 2wdhJ1 GLU 83 HB2 -0.00 0.12 0.07 -0.04 2.09 2.23 2wdhJ1 GLU 83 HB3 -0.00 0.09 0.15 -0.04 1.99 2.20 2wdhJ1 GLU 83 HG2 -0.00 -0.06 -0.15 -0.04 2.34 2.09 2wdhJ1 GLU 83 HG3 -0.00 -0.02 0.00 -0.04 2.34 2.27 2wdhJ1 GLN 84 H -0.00 0.33 0.13 -0.55 8.47 8.39 2wdhJ1 GLN 84 HA -0.00 -0.08 0.41 -0.75 4.36 3.93 2wdhJ1 GLN 84 HB2 -0.00 0.13 0.17 -0.04 2.15 2.41 2wdhJ1 GLN 84 HB3 -0.01 -0.05 0.25 -0.04 2.02 2.17 2wdhJ1 GLN 84 HG2 -0.00 -0.02 0.13 -0.04 2.40 2.47 2wdhJ1 GLN 84 HG3 -0.00 -0.07 0.09 -0.04 2.39 2.36 2wdhJ1 GLN 84 HE21 -0.00 0.22 0.20 -0.04 6.97 7.34 2wdhJ1 GLN 84 HE22 -0.00 -0.12 0.05 -0.04 7.69 7.58 2wdhJ1 LEU 85 H -0.00 0.26 -1.44 -0.55 8.37 6.64 2wdhJ1 LEU 85 HA -0.01 0.25 0.76 -0.75 4.35 4.60 2wdhJ1 LEU 85 HB2 -0.00 -0.05 -0.03 -0.04 1.64 1.51 2wdhJ1 LEU 85 HB3 -0.01 0.00 -0.13 -0.04 1.64 1.46 2wdhJ1 LEU 85 HG -0.00 0.17 -0.46 -0.04 1.64 1.31 2wdhJ1 LEU 85 HD13 -0.00 -0.02 -0.21 -0.04 0.93 0.65 2wdhJ1 LEU 85 HD23 -0.01 0.09 -0.24 -0.04 0.89 0.69 2wdhJ1 MET 86 H -0.00 0.45 0.12 -0.55 8.47 8.48 2wdhJ1 MET 86 HA -0.00 0.02 0.33 -0.75 4.52 4.11 2wdhJ1 MET 86 HB2 -0.00 0.25 0.25 -0.04 2.15 2.60 2wdhJ1 MET 86 HB3 -0.00 -0.03 0.03 -0.04 2.03 1.98 2wdhJ1 MET 86 HG2 -0.00 -0.05 0.05 -0.04 2.63 2.59 2wdhJ1 MET 86 HG3 -0.00 -0.00 0.11 -0.04 2.56 2.63 2wdhJ1 MET 86 HE3 -0.00 -0.01 -0.00 -0.04 2.10 2.04 2wdhJ1 THR 87 H -0.00 -0.01 -0.98 -0.55 8.28 6.74 2wdhJ1 THR 87 HA -0.00 0.18 0.95 -0.75 4.39 4.76 2wdhJ1 THR 87 HB -0.00 -0.06 -0.02 -0.04 4.32 4.19 2wdhJ1 THR 87 HG23 -0.00 0.01 -0.09 -0.04 1.22 1.09 2wdhJ1 LEU 88 H -0.01 0.10 -0.08 -0.55 8.37 7.84 2wdhJ1 LEU 88 HA -0.01 -0.00 0.32 -0.75 4.35 3.91 2wdhJ1 LEU 88 HB2 -0.01 -0.09 0.10 -0.04 1.64 1.61 2wdhJ1 LEU 88 HB3 -0.01 0.33 0.09 -0.04 1.64 2.01 2wdhJ1 LEU 88 HG -0.01 -0.01 -0.10 -0.04 1.64 1.48 2wdhJ1 LEU 88 HD13 -0.01 -0.00 -0.07 -0.04 0.93 0.81 2wdhJ1 LEU 88 HD23 -0.01 0.00 0.05 -0.04 0.89 0.89 2wdhJ1 ASP 89 H -0.01 0.32 0.37 -0.55 8.40 8.53 2wdhJ1 ASP 89 HA -0.01 0.10 0.84 -0.75 4.63 4.82 2wdhJ1 ASP 89 HB2 -0.01 -0.02 0.14 -0.04 2.71 2.78 2wdhJ1 ASP 89 HB3 -0.01 -0.06 -0.01 -0.04 2.70 2.58 2wdhJ1 LEU 90 H -0.01 0.15 0.03 -0.55 8.37 7.99 2wdhJ1 LEU 90 HA -0.01 0.21 0.75 -0.75 4.35 4.55 2wdhJ1 LEU 90 HB2 -0.01 -0.02 0.09 -0.04 1.64 1.66 2wdhJ1 LEU 90 HB3 -0.01 -0.05 0.15 -0.04 1.64 1.69 2wdhJ1 LEU 90 HG -0.01 0.13 -0.28 -0.04 1.64 1.44 2wdhJ1 LEU 90 HD13 -0.01 -0.07 -0.47 -0.04 0.93 0.34 2wdhJ1 LEU 90 HD23 -0.01 -0.02 -0.05 -0.04 0.89 0.77 2wdhJ1 PRO 91 HA -0.02 0.08 0.83 -0.51 4.44 4.82 2wdhJ1 PRO 91 HB2 -0.03 0.25 0.01 -0.04 2.28 2.47 2wdhJ1 PRO 91 HB3 -0.02 0.03 -0.11 -0.04 2.02 1.88 2wdhJ1 PRO 91 HG2 -0.02 0.06 0.06 -0.04 2.03 2.10 2wdhJ1 PRO 91 HG3 -0.02 0.07 -0.03 -0.04 2.03 2.01 2wdhJ1 PRO 91 HD2 -0.01 0.20 -0.23 -0.04 3.68 3.60 2wdhJ1 PRO 91 HD3 -0.01 -0.02 0.02 -0.04 3.65 3.59 2wdhJ1 THR 92 H -0.01 0.29 0.13 -0.55 8.28 8.14 2wdhJ1 THR 92 HA -0.01 0.10 0.30 -0.75 4.39 4.02 2wdhJ1 THR 92 HB -0.00 0.05 0.14 -0.04 4.32 4.47 2wdhJ1 THR 92 HG23 -0.00 -0.02 0.10 -0.04 1.22 1.26 2wdhJ1 GLY 93 H -0.02 -0.30 -0.11 -0.55 8.43 7.45 2wdhJ1 GLY 93 HA2 -0.03 0.22 0.51 -0.51 4.01 4.20 2wdhJ1 GLY 93 HA3 -0.02 -0.07 0.33 -0.51 4.01 3.75 2wdhJ1 VAL 94 H -0.03 -0.27 -0.14 -0.55 8.24 7.25 2wdhJ1 VAL 94 HA -0.07 0.05 0.55 -0.75 4.13 3.91 2wdhJ1 VAL 94 HB -0.03 -0.06 0.06 -0.04 2.12 2.04 2wdhJ1 VAL 94 HG13 -0.03 0.16 0.11 -0.04 0.97 1.17 2wdhJ1 VAL 94 HG23 -0.03 0.03 -0.02 -0.04 0.95 0.89 2wdhJ1 GLU 95 H -0.06 0.31 0.05 -0.55 8.60 8.35 2wdhJ1 GLU 95 HA -0.05 0.24 0.84 -0.75 4.29 4.56 2wdhJ1 GLU 95 HB2 -0.10 0.02 -0.13 -0.04 2.09 1.84 2wdhJ1 GLU 95 HB3 -0.06 -0.20 -0.07 -0.04 1.99 1.62 2wdhJ1 GLU 95 HG2 -0.05 -0.01 -0.06 -0.04 2.34 2.18 2wdhJ1 GLU 95 HG3 -0.03 0.06 -0.08 -0.04 2.34 2.25 2wdhJ1 ILE 96 H -0.03 0.26 0.17 -0.55 8.25 8.10 2wdhJ1 ILE 96 HA -0.02 0.30 0.88 -0.75 4.18 4.59 2wdhJ1 ILE 96 HB -0.01 0.05 -0.03 -0.04 1.89 1.85 2wdhJ1 ILE 96 HG12 -0.01 -0.00 0.01 -0.04 1.49 1.45 2wdhJ1 ILE 96 HG13 -0.01 0.05 -0.08 -0.04 1.21 1.12 2wdhJ1 ILE 96 HG23 -0.02 -0.02 -0.25 -0.04 0.93 0.60 2wdhJ1 ILE 96 HD13 -0.02 -0.04 -0.03 -0.04 0.88 0.75 2wdhJ1 GLU 97 H -0.01 0.50 0.37 -0.55 8.60 8.91 2wdhJ1 GLU 97 HA -0.01 0.17 0.95 -0.75 4.29 4.65 2wdhJ1 GLU 97 HB2 -0.00 -0.12 0.13 -0.04 2.09 2.06 2wdhJ1 GLU 97 HB3 -0.00 0.03 0.04 -0.04 1.99 2.01 2wdhJ1 GLU 97 HG2 -0.01 -0.05 -0.38 -0.04 2.34 1.86 2wdhJ1 GLU 97 HG3 -0.01 -0.02 -0.08 -0.04 2.34 2.19 2wdhJ1 ILE 98 H -0.00 0.20 0.17 -0.55 8.25 8.07 2wdhJ1 ILE 98 HA -0.00 0.52 1.26 -0.75 4.18 5.20 2wdhJ1 ILE 98 HB -0.00 -0.07 0.07 -0.04 1.89 1.84 2wdhJ1 ILE 98 HG12 -0.00 -0.05 -0.10 -0.04 1.49 1.29 2wdhJ1 ILE 98 HG13 -0.00 0.11 -0.02 -0.04 1.21 1.25 2wdhJ1 ILE 98 HG23 -0.00 -0.00 -0.17 -0.04 0.93 0.72 2wdhJ1 ILE 98 HD13 -0.01 0.04 -0.37 -0.04 0.88 0.50 2wdhJ1 LYS 99 H -0.00 0.80 0.40 -0.55 8.42 9.07 2wdhJ1 LYS 99 HA -0.00 0.14 0.88 -0.75 4.32 4.58 2wdhJ1 LYS 99 HB2 -0.00 -0.03 0.00 -0.04 1.87 1.80 2wdhJ1 LYS 99 HB3 -0.00 0.07 0.07 -0.04 1.79 1.88 2wdhJ1 LYS 99 HG2 -0.00 -0.10 -0.31 -0.04 1.46 1.01 2wdhJ1 LYS 99 HG3 0.00 -0.02 -0.07 -0.04 1.46 1.33 2wdhJ1 LYS 99 HD2 -0.00 0.01 0.05 -0.04 1.69 1.71 2wdhJ1 LYS 99 HD3 -0.00 0.18 0.13 -0.04 1.68 1.94 2wdhJ1 LYS 99 HE2 -0.00 -0.05 -0.06 -0.04 2.99 2.84 2wdhJ1 LYS 99 HE3 0.00 -0.03 -0.03 -0.04 2.99 2.89 2wdhJ1 THR 100 H -0.00 0.22 0.09 -0.55 8.28 8.03 2wdhJ1 THR 100 HA -0.00 0.21 0.65 -0.75 4.39 4.49 2wdhJ1 THR 100 HB -0.00 0.14 0.07 -0.04 4.32 4.49 2wdhJ1 THR 100 HG23 -0.00 -0.09 -0.24 -0.04 1.22 0.85