============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. PHE 28 1.000 -43.761 -16.104 29.854 -99.200 -91.000 PHE 41 1.000 -41.418 -23.059 18.335 -99.200 -91.000 TYR 92 0.840 -22.440 -9.792 31.267 -99.200 -91.000 PHE 94 1.000 -28.470 -18.155 30.805 -99.200 -91.000 TYR 95 0.840 -21.283 -11.250 26.067 -99.200 -91.000 TYR 100 0.840 -16.454 -22.849 31.107 -99.200 -91.000 HIS 109 0.900 -13.732 -26.835 15.502 -99.200 -91.000 PHE 112 1.000 -20.033 -33.343 18.310 -99.200 -91.000 PHE 122 1.000 -30.171 -24.753 20.378 -99.200 -91.000 TYR 146 0.840 -19.769 -32.229 13.225 -99.200 -91.000 PHE 152 1.000 -16.207 -25.663 -1.619 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dwkG1 ILE 2 HA 0.01 -0.03 0.19 -0.75 4.18 3.59 1dwkG1 ILE 2 HB 0.01 -0.06 0.06 -0.04 1.89 1.86 1dwkG1 ILE 2 HG12 0.01 0.08 -0.11 -0.04 1.49 1.43 1dwkG1 ILE 2 HG13 0.01 0.06 0.10 -0.04 1.21 1.34 1dwkG1 ILE 2 HG23 0.00 -0.02 -0.07 -0.04 0.93 0.80 1dwkG1 ILE 2 HD13 0.01 -0.02 -0.00 -0.04 0.88 0.82 1dwkG1 GLN 3 H 0.01 0.35 0.09 -0.55 8.47 8.36 1dwkG1 GLN 3 HA 0.00 0.08 0.76 -0.75 4.36 4.45 1dwkG1 GLN 3 HB2 0.01 0.05 -0.08 -0.04 2.15 2.09 1dwkG1 GLN 3 HB3 0.00 -0.05 -0.01 -0.04 2.02 1.93 1dwkG1 GLN 3 HG2 0.01 -0.03 -0.39 -0.04 2.40 1.94 1dwkG1 GLN 3 HG3 0.00 -0.06 -0.10 -0.04 2.39 2.19 1dwkG1 GLN 3 HE21 0.00 -0.07 -0.02 -0.04 6.97 6.84 1dwkG1 GLN 3 HE22 0.00 -0.02 -0.13 -0.04 7.69 7.50 1dwkG1 SER 4 H 0.00 0.12 0.13 -0.55 8.46 8.17 1dwkG1 SER 4 HA 0.00 0.48 0.92 -0.75 4.49 5.14 1dwkG1 SER 4 HB2 0.00 0.12 0.03 -0.04 3.95 4.06 1dwkG1 SER 4 HB3 0.00 0.01 -0.11 -0.04 3.93 3.79 1dwkG1 GLN 5 H -0.00 0.85 0.27 -0.55 8.47 9.04 1dwkG1 GLN 5 HA -0.00 0.07 0.81 -0.75 4.36 4.49 1dwkG1 GLN 5 HB2 -0.01 0.02 0.12 -0.04 2.15 2.24 1dwkG1 GLN 5 HB3 -0.01 -0.18 0.05 -0.04 2.02 1.85 1dwkG1 GLN 5 HG2 -0.00 0.12 -0.15 -0.04 2.40 2.33 1dwkG1 GLN 5 HG3 -0.00 0.03 -0.03 -0.04 2.39 2.34 1dwkG1 GLN 5 HE21 -0.00 -0.07 -0.01 -0.04 6.97 6.84 1dwkG1 GLN 5 HE22 -0.00 0.10 -0.12 -0.04 7.69 7.63 1dwkG1 ILE 6 H -0.00 0.02 0.20 -0.55 8.25 7.92 1dwkG1 ILE 6 HA -0.00 0.28 0.82 -0.75 4.18 4.52 1dwkG1 ILE 6 HB -0.00 0.00 0.14 -0.04 1.89 1.99 1dwkG1 ILE 6 HG12 -0.00 0.02 0.02 -0.04 1.49 1.49 1dwkG1 ILE 6 HG13 -0.00 -0.03 -0.15 -0.04 1.21 0.98 1dwkG1 ILE 6 HG23 -0.00 0.03 -0.17 -0.04 0.93 0.74 1dwkG1 ILE 6 HD13 -0.00 0.00 -0.02 -0.04 0.88 0.82 1dwkG1 ASN 7 H -0.00 0.08 0.18 -0.55 8.53 8.23 1dwkG1 ASN 7 HA -0.01 0.22 0.89 -0.75 4.76 5.11 1dwkG1 ASN 7 HB2 -0.00 0.12 0.04 -0.04 2.88 3.00 1dwkG1 ASN 7 HB3 -0.00 -0.03 0.17 -0.04 2.79 2.88 1dwkG1 ASN 7 HD21 -0.00 0.02 -0.01 -0.04 7.03 7.00 1dwkG1 ASN 7 HD22 -0.00 0.06 0.02 -0.04 7.74 7.78 1dwkG1 ARG 8 H -0.01 0.27 0.11 -0.55 8.46 8.28 1dwkG1 ARG 8 HA -0.01 0.07 0.20 -0.75 4.34 3.85 1dwkG1 ARG 8 HB2 -0.01 0.08 0.08 -0.04 1.90 2.01 1dwkG1 ARG 8 HB3 -0.01 0.17 0.06 -0.04 1.80 1.98 1dwkG1 ARG 8 HG2 -0.01 -0.11 0.08 -0.04 1.67 1.58 1dwkG1 ARG 8 HG3 -0.01 -0.06 -0.17 -0.04 1.67 1.39 1dwkG1 ARG 8 HD2 -0.01 0.17 -0.03 -0.04 3.22 3.31 1dwkG1 ARG 8 HD3 -0.01 0.04 -0.04 -0.04 3.22 3.16 1dwkG1 ASN 9 H -0.01 0.06 -0.31 -0.55 8.53 7.73 1dwkG1 ASN 9 HA -0.00 0.09 0.37 -0.75 4.76 4.47 1dwkG1 ASN 9 HB2 -0.00 -0.00 0.05 -0.04 2.88 2.88 1dwkG1 ASN 9 HB3 -0.00 0.02 0.05 -0.04 2.79 2.81 1dwkG1 ASN 9 HD21 -0.00 0.05 0.01 -0.04 7.03 7.05 1dwkG1 ASN 9 HD22 -0.00 -0.00 0.02 -0.04 7.74 7.71 1dwkG1 ILE 10 H -0.00 0.32 -0.15 -0.55 8.25 7.87 1dwkG1 ILE 10 HA -0.00 0.05 0.48 -0.75 4.18 3.95 1dwkG1 ILE 10 HB -0.00 0.06 0.18 -0.04 1.89 2.08 1dwkG1 ILE 10 HG12 -0.00 -0.03 0.10 -0.04 1.49 1.52 1dwkG1 ILE 10 HG13 -0.00 0.02 0.07 -0.04 1.21 1.26 1dwkG1 ILE 10 HG23 -0.00 0.02 -0.09 -0.04 0.93 0.82 1dwkG1 ILE 10 HD13 -0.00 -0.00 0.00 -0.04 0.88 0.84 1dwkG1 ARG 11 H -0.01 0.19 -0.04 -0.55 8.46 8.06 1dwkG1 ARG 11 HA -0.00 0.05 0.60 -0.75 4.34 4.23 1dwkG1 ARG 11 HB2 -0.01 0.07 0.12 -0.04 1.90 2.03 1dwkG1 ARG 11 HB3 -0.01 0.05 0.02 -0.04 1.80 1.81 1dwkG1 ARG 11 HG2 -0.01 -0.15 -0.02 -0.04 1.67 1.46 1dwkG1 ARG 11 HG3 -0.01 0.06 -0.01 -0.04 1.67 1.67 1dwkG1 ARG 11 HD2 -0.01 -0.14 -0.06 -0.04 3.22 2.98 1dwkG1 ARG 11 HD3 -0.01 0.22 -0.18 -0.04 3.22 3.22 1dwkG1 LEU 12 H -0.01 0.54 -0.08 -0.55 8.37 8.28 1dwkG1 LEU 12 HA -0.01 0.15 0.58 -0.75 4.35 4.32 1dwkG1 LEU 12 HB2 -0.01 -0.05 0.07 -0.04 1.64 1.62 1dwkG1 LEU 12 HB3 -0.00 -0.05 0.02 -0.04 1.64 1.56 1dwkG1 LEU 12 HG -0.01 0.15 0.02 -0.04 1.64 1.76 1dwkG1 LEU 12 HD13 -0.01 -0.01 -0.08 -0.04 0.93 0.79 1dwkG1 LEU 12 HD23 -0.01 -0.00 -0.02 -0.04 0.89 0.82 1dwkG1 ASP 13 H -0.00 0.61 -0.13 -0.55 8.40 8.33 1dwkG1 ASP 13 HA 0.00 -0.00 0.48 -0.75 4.63 4.36 1dwkG1 ASP 13 HB2 -0.00 0.18 0.25 -0.04 2.71 3.10 1dwkG1 ASP 13 HB3 0.00 -0.08 0.07 -0.04 2.70 2.65 1dwkG1 LEU 14 H 0.00 0.44 -0.15 -0.55 8.37 8.11 1dwkG1 LEU 14 HA 0.00 -0.06 0.41 -0.75 4.35 3.95 1dwkG1 LEU 14 HB2 0.00 -0.02 0.13 -0.04 1.64 1.71 1dwkG1 LEU 14 HB3 0.00 0.21 0.18 -0.04 1.64 1.99 1dwkG1 LEU 14 HG 0.01 0.07 -0.17 -0.04 1.64 1.51 1dwkG1 LEU 14 HD13 0.00 -0.05 0.05 -0.04 0.93 0.89 1dwkG1 LEU 14 HD23 0.00 0.02 -0.02 -0.04 0.89 0.85 1dwkG1 ALA 15 H 0.00 0.61 -0.13 -0.55 8.40 8.33 1dwkG1 ALA 15 HA 0.02 0.08 0.59 -0.75 4.34 4.28 1dwkG1 ALA 15 HB3 0.01 0.03 0.12 -0.04 1.41 1.53 1dwkG1 ASP 16 H 0.01 0.45 -0.25 -0.55 8.40 8.07 1dwkG1 ASP 16 HA 0.02 -0.00 0.47 -0.75 4.63 4.36 1dwkG1 ASP 16 HB2 0.01 0.15 0.18 -0.04 2.71 3.00 1dwkG1 ASP 16 HB3 0.01 -0.08 0.03 -0.04 2.70 2.62 1dwkG1 ALA 17 H 0.01 0.49 -0.08 -0.55 8.40 8.28 1dwkG1 ALA 17 HA 0.00 -0.00 0.46 -0.75 4.34 4.05 1dwkG1 ALA 17 HB3 0.00 0.03 0.15 -0.04 1.41 1.55 1dwkG1 ILE 18 H 0.01 0.75 -0.04 -0.55 8.25 8.42 1dwkG1 ILE 18 HA 0.01 -0.00 0.38 -0.75 4.18 3.82 1dwkG1 ILE 18 HB 0.03 0.18 0.22 -0.04 1.89 2.27 1dwkG1 ILE 18 HG12 0.01 -0.06 0.00 -0.04 1.49 1.41 1dwkG1 ILE 18 HG13 0.01 0.01 0.04 -0.04 1.21 1.23 1dwkG1 ILE 18 HG23 0.05 -0.03 -0.15 -0.04 0.93 0.76 1dwkG1 ILE 18 HD13 0.02 0.01 -0.03 -0.04 0.88 0.84 1dwkG1 LEU 19 H 0.03 0.68 -0.16 -0.55 8.37 8.37 1dwkG1 LEU 19 HA 0.00 -0.03 0.41 -0.75 4.35 3.97 1dwkG1 LEU 19 HB2 0.03 0.13 0.14 -0.04 1.64 1.89 1dwkG1 LEU 19 HB3 0.03 -0.10 0.01 -0.04 1.64 1.54 1dwkG1 LEU 19 HG 0.08 0.27 0.05 -0.04 1.64 2.00 1dwkG1 LEU 19 HD13 0.07 -0.03 -0.05 -0.04 0.93 0.88 1dwkG1 LEU 19 HD23 0.19 -0.03 -0.05 -0.04 0.89 0.96 1dwkG1 LEU 20 H 0.00 0.45 -0.21 -0.55 8.37 8.06 1dwkG1 LEU 20 HA -0.01 0.01 0.65 -0.75 4.35 4.25 1dwkG1 LEU 20 HB2 0.00 0.01 0.15 -0.04 1.64 1.76 1dwkG1 LEU 20 HB3 -0.00 0.09 0.21 -0.04 1.64 1.90 1dwkG1 LEU 20 HG -0.01 -0.01 -0.12 -0.04 1.64 1.46 1dwkG1 LEU 20 HD13 -0.00 -0.02 0.07 -0.04 0.93 0.94 1dwkG1 LEU 20 HD23 -0.00 -0.01 0.01 -0.04 0.89 0.85 1dwkG1 SER 21 H -0.01 0.66 0.04 -0.55 8.46 8.61 1dwkG1 SER 21 HA -0.01 -0.01 0.44 -0.75 4.49 4.15 1dwkG1 SER 21 HB2 -0.01 -0.02 0.14 -0.04 3.95 4.02 1dwkG1 SER 21 HB3 -0.01 0.04 0.18 -0.04 3.93 4.10 1dwkG1 LYS 22 H -0.04 0.74 0.01 -0.55 8.42 8.58 1dwkG1 LYS 22 HA -0.07 0.00 0.52 -0.75 4.32 4.02 1dwkG1 LYS 22 HB2 -0.11 0.04 0.06 -0.04 1.87 1.82 1dwkG1 LYS 22 HB3 -0.10 0.08 0.10 -0.04 1.79 1.83 1dwkG1 LYS 22 HG2 -0.22 0.05 -0.29 -0.04 1.46 0.96 1dwkG1 LYS 22 HG3 -0.23 -0.10 -0.13 -0.04 1.46 0.96 1dwkG1 LYS 22 HD2 -0.51 -0.02 -0.15 -0.04 1.69 0.97 1dwkG1 LYS 22 HD3 -0.43 0.01 -0.08 -0.04 1.68 1.14 1dwkG1 LYS 22 HE2 -0.70 -0.03 -0.37 -0.04 2.99 1.86 1dwkG1 LYS 22 HE3 -2.83 -0.13 -0.14 -0.04 2.99 -0.15 1dwkG1 ALA 23 H -0.04 0.56 -0.21 -0.55 8.40 8.16 1dwkG1 ALA 23 HA -0.05 -0.00 0.61 -0.75 4.34 4.14 1dwkG1 ALA 23 HB3 -0.02 0.02 0.15 -0.04 1.41 1.51 1dwkG1 LYS 24 H -0.02 0.61 -0.02 -0.55 8.42 8.43 1dwkG1 LYS 24 HA -0.02 -0.01 0.43 -0.75 4.32 3.97 1dwkG1 LYS 24 HB2 -0.02 0.11 0.19 -0.04 1.87 2.11 1dwkG1 LYS 24 HB3 -0.01 -0.05 0.02 -0.04 1.79 1.71 1dwkG1 LYS 24 HG2 -0.01 -0.07 0.06 -0.04 1.46 1.40 1dwkG1 LYS 24 HG3 -0.01 0.11 0.08 -0.04 1.46 1.60 1dwkG1 LYS 24 HD2 -0.01 0.02 -0.05 -0.04 1.69 1.61 1dwkG1 LYS 24 HD3 -0.01 -0.03 0.01 -0.04 1.68 1.61 1dwkG1 LYS 24 HE2 -0.01 -0.04 0.00 -0.04 2.99 2.91 1dwkG1 LYS 24 HE3 -0.01 -0.00 -0.02 -0.04 2.99 2.92 1dwkG1 LYS 25 H -0.03 0.51 -0.26 -0.55 8.42 8.09 1dwkG1 LYS 25 HA -0.02 0.08 0.66 -0.75 4.32 4.29 1dwkG1 LYS 25 HB2 -0.04 0.05 0.10 -0.04 1.87 1.95 1dwkG1 LYS 25 HB3 -0.03 -0.07 0.12 -0.04 1.79 1.78 1dwkG1 LYS 25 HG2 -0.02 -0.07 -0.01 -0.04 1.46 1.33 1dwkG1 LYS 25 HG3 -0.02 -0.01 -0.02 -0.04 1.46 1.37 1dwkG1 LYS 25 HD2 -0.02 -0.01 -0.02 -0.04 1.69 1.61 1dwkG1 LYS 25 HD3 -0.02 0.06 0.06 -0.04 1.68 1.74 1dwkG1 LYS 25 HE2 -0.01 0.00 -0.08 -0.04 2.99 2.86 1dwkG1 LYS 25 HE3 -0.01 -0.02 -0.29 -0.04 2.99 2.62 1dwkG1 ASP 26 H -0.04 0.28 -0.54 -0.55 8.40 7.56 1dwkG1 ASP 26 HA -0.04 0.04 0.35 -0.75 4.63 4.22 1dwkG1 ASP 26 HB2 -0.02 0.04 -0.09 -0.04 2.71 2.60 1dwkG1 ASP 26 HB3 -0.02 0.05 0.01 -0.04 2.70 2.69 1dwkG1 LEU 27 H -0.08 0.52 -0.02 -0.55 8.37 8.25 1dwkG1 LEU 27 HA -0.06 0.07 0.64 -0.75 4.35 4.24 1dwkG1 LEU 27 HB2 -0.09 0.11 0.06 -0.04 1.64 1.68 1dwkG1 LEU 27 HB3 -0.12 -0.06 -0.12 -0.04 1.64 1.31 1dwkG1 LEU 27 HG -0.04 -0.11 -0.02 -0.04 1.64 1.43 1dwkG1 LEU 27 HD13 -0.03 0.00 -0.12 -0.04 0.93 0.73 1dwkG1 LEU 27 HD23 -0.04 -0.00 -0.07 -0.04 0.89 0.73 1dwkG1 SER 28 H -0.07 0.11 0.18 -0.55 8.46 8.14 1dwkG1 SER 28 HA -0.18 0.26 0.90 -0.75 4.49 4.73 1dwkG1 SER 28 HB2 0.01 -0.08 0.13 -0.04 3.95 3.98 1dwkG1 SER 28 HB3 -0.03 0.17 0.05 -0.04 3.93 4.08 1dwkG1 PHE 29 H 0.01 0.21 0.15 -0.55 8.34 8.15 1dwkG1 PHE 29 HA 0.00 0.17 0.45 -0.75 4.62 4.49 1dwkG1 PHE 29 HB2 0.00 -0.04 0.11 -0.04 3.15 3.19 1dwkG1 PHE 29 HB3 0.00 0.03 0.01 -0.04 3.06 3.06 1dwkG1 PHE 29 HD2 -0.00 -0.02 0.02 -0.04 7.28 7.23 1dwkG1 PHE 29 HE2 -0.00 0.04 -0.04 -0.04 7.38 7.34 1dwkG1 PHE 29 HZ -0.01 0.05 -0.05 -0.04 7.32 7.27 1dwkG1 ALA 30 H 0.11 0.08 -0.10 -0.55 8.40 7.95 1dwkG1 ALA 30 HA 0.07 0.05 0.40 -0.75 4.34 4.11 1dwkG1 ALA 30 HB3 0.05 0.02 0.07 -0.04 1.41 1.50 1dwkG1 GLU 31 H 0.02 0.04 -0.32 -0.55 8.60 7.79 1dwkG1 GLU 31 HA 0.02 0.06 0.41 -0.75 4.29 4.02 1dwkG1 GLU 31 HB2 0.00 0.06 0.09 -0.04 2.09 2.20 1dwkG1 GLU 31 HB3 0.00 -0.09 0.09 -0.04 1.99 1.95 1dwkG1 GLU 31 HG2 -0.03 0.02 0.18 -0.04 2.34 2.47 1dwkG1 GLU 31 HG3 -0.02 0.14 -0.13 -0.04 2.34 2.29 1dwkG1 ILE 32 H 0.02 0.36 -0.17 -0.55 8.25 7.90 1dwkG1 ILE 32 HA 0.01 0.08 0.39 -0.75 4.18 3.90 1dwkG1 ILE 32 HB 0.07 -0.03 0.11 -0.04 1.89 2.01 1dwkG1 ILE 32 HG12 -0.02 0.03 -0.04 -0.04 1.49 1.42 1dwkG1 ILE 32 HG13 -0.05 -0.01 -0.01 -0.04 1.21 1.10 1dwkG1 ILE 32 HG23 0.06 -0.01 -0.12 -0.04 0.93 0.82 1dwkG1 ILE 32 HD13 -0.13 -0.02 -0.17 -0.04 0.88 0.51 1dwkG1 ALA 33 H 0.07 0.39 -0.28 -0.55 8.40 8.04 1dwkG1 ALA 33 HA 0.06 0.06 0.31 -0.75 4.34 4.02 1dwkG1 ALA 33 HB3 0.07 -0.01 0.01 -0.04 1.41 1.44 1dwkG1 ASP 34 H 0.03 0.32 -0.24 -0.55 8.40 7.97 1dwkG1 ASP 34 HA 0.02 -0.14 0.59 -0.75 4.63 4.36 1dwkG1 ASP 34 HB2 0.02 0.00 0.15 -0.04 2.71 2.84 1dwkG1 ASP 34 HB3 0.02 0.25 0.15 -0.04 2.70 3.07 1dwkG1 GLY 35 H 0.02 0.04 0.21 -0.55 8.43 8.15 1dwkG1 GLY 35 HA2 0.01 -0.03 0.32 -0.51 4.01 3.80 1dwkG1 GLY 35 HA3 0.01 0.20 0.37 -0.51 4.01 4.08 1dwkG1 THR 36 H 0.02 0.42 -0.22 -0.55 8.28 7.95 1dwkG1 THR 36 HA 0.02 0.05 0.56 -0.75 4.39 4.27 1dwkG1 THR 36 HB 0.04 0.42 0.03 -0.04 4.32 4.77 1dwkG1 THR 36 HG23 0.05 -0.04 0.02 -0.04 1.22 1.21 1dwkG1 GLY 37 H 0.01 0.02 -0.05 -0.55 8.43 7.86 1dwkG1 GLY 37 HA2 -0.00 -0.03 0.26 -0.51 4.01 3.73 1dwkG1 GLY 37 HA3 -0.00 0.11 0.51 -0.51 4.01 4.11 1dwkG1 LEU 38 H 0.02 0.11 -0.24 -0.55 8.37 7.71 1dwkG1 LEU 38 HA -0.03 0.18 0.90 -0.75 4.35 4.65 1dwkG1 LEU 38 HB2 0.09 0.00 -0.03 -0.04 1.64 1.66 1dwkG1 LEU 38 HB3 0.05 -0.03 0.04 -0.04 1.64 1.66 1dwkG1 LEU 38 HG 0.01 0.16 -0.32 -0.04 1.64 1.45 1dwkG1 LEU 38 HD13 0.09 -0.00 -0.02 -0.04 0.93 0.96 1dwkG1 LEU 38 HD23 -0.13 0.05 -0.08 -0.04 0.89 0.69 1dwkG1 ALA 39 H -0.00 0.17 0.15 -0.55 8.40 8.17 1dwkG1 ALA 39 HA 0.03 0.10 0.52 -0.75 4.34 4.23 1dwkG1 ALA 39 HB3 0.03 0.01 0.16 -0.04 1.41 1.57 1dwkG1 GLU 40 H 0.03 0.18 0.21 -0.55 8.60 8.47 1dwkG1 GLU 40 HA 0.06 0.14 0.35 -0.75 4.29 4.08 1dwkG1 GLU 40 HB2 0.04 0.00 0.14 -0.04 2.09 2.23 1dwkG1 GLU 40 HB3 0.02 0.00 0.13 -0.04 1.99 2.10 1dwkG1 GLU 40 HG2 0.03 -0.01 -0.18 -0.04 2.34 2.14 1dwkG1 GLU 40 HG3 0.09 0.12 -0.16 -0.04 2.34 2.35 1dwkG1 ALA 41 H 0.02 0.09 -0.13 -0.55 8.40 7.84 1dwkG1 ALA 41 HA -0.05 0.08 0.36 -0.75 4.34 3.97 1dwkG1 ALA 41 HB3 -0.01 0.02 0.04 -0.04 1.41 1.43 1dwkG1 PHE 42 H 0.16 0.07 -0.32 -0.55 8.34 7.71 1dwkG1 PHE 42 HA -0.02 0.11 0.45 -0.75 4.62 4.41 1dwkG1 PHE 42 HB2 -0.02 -0.04 0.10 -0.04 3.15 3.16 1dwkG1 PHE 42 HB3 -0.01 0.03 0.10 -0.04 3.06 3.14 1dwkG1 PHE 42 HD2 -0.00 -0.01 -0.11 -0.04 7.28 7.12 1dwkG1 PHE 42 HE2 0.00 0.07 0.03 -0.04 7.38 7.45 1dwkG1 PHE 42 HZ 0.00 0.11 0.08 -0.04 7.32 7.47 1dwkG1 VAL 43 H 0.15 0.55 -0.08 -0.55 8.24 8.31 1dwkG1 VAL 43 HA 0.03 0.08 0.33 -0.75 4.13 3.81 1dwkG1 VAL 43 HB 0.08 0.01 0.02 -0.04 2.12 2.18 1dwkG1 VAL 43 HG13 0.07 0.01 -0.20 -0.04 0.97 0.81 1dwkG1 VAL 43 HG23 0.14 0.03 -0.09 -0.04 0.95 1.00 1dwkG1 THR 44 H -0.03 0.62 -0.18 -0.55 8.28 8.14 1dwkG1 THR 44 HA -0.06 0.03 0.42 -0.75 4.39 4.03 1dwkG1 THR 44 HB -0.19 0.06 0.11 -0.04 4.32 4.26 1dwkG1 THR 44 HG23 -0.77 -0.02 -0.09 -0.04 1.22 0.30 1dwkG1 ALA 45 H -0.16 0.50 -0.24 -0.55 8.40 7.96 1dwkG1 ALA 45 HA -0.15 0.00 0.28 -0.75 4.34 3.72 1dwkG1 ALA 45 HB3 -0.20 0.04 0.01 -0.04 1.41 1.22 1dwkG1 ALA 46 H -0.28 0.53 -0.31 -0.55 8.40 7.79 1dwkG1 ALA 46 HA -0.17 -0.11 0.49 -0.75 4.34 3.80 1dwkG1 ALA 46 HB3 -0.16 0.04 -0.12 -0.04 1.41 1.12 1dwkG1 LEU 47 H -0.04 0.52 -0.10 -0.55 8.37 8.20 1dwkG1 LEU 47 HA 0.01 0.02 0.43 -0.75 4.35 4.05 1dwkG1 LEU 47 HB2 0.07 0.10 0.12 -0.04 1.64 1.89 1dwkG1 LEU 47 HB3 0.10 -0.06 0.02 -0.04 1.64 1.65 1dwkG1 LEU 47 HG 0.05 0.23 0.02 -0.04 1.64 1.91 1dwkG1 LEU 47 HD13 0.23 -0.04 -0.07 -0.04 0.93 1.01 1dwkG1 LEU 47 HD23 0.05 -0.01 -0.05 -0.04 0.89 0.84 1dwkG1 LEU 48 H -0.06 0.42 -0.36 -0.55 8.37 7.82 1dwkG1 LEU 48 HA -0.01 0.06 0.52 -0.75 4.35 4.16 1dwkG1 LEU 48 HB2 -0.09 0.01 0.05 -0.04 1.64 1.57 1dwkG1 LEU 48 HB3 -0.05 -0.07 0.12 -0.04 1.64 1.60 1dwkG1 LEU 48 HG -0.11 0.27 -0.01 -0.04 1.64 1.74 1dwkG1 LEU 48 HD13 -0.17 -0.04 -0.08 -0.04 0.93 0.59 1dwkG1 LEU 48 HD23 0.05 -0.01 -0.13 -0.04 0.89 0.76 1dwkG1 GLY 49 H -0.05 0.51 -0.48 -0.55 8.43 7.86 1dwkG1 GLY 49 HA2 -0.03 0.06 0.22 -0.51 4.01 3.75 1dwkG1 GLY 49 HA3 -0.03 0.01 0.30 -0.51 4.01 3.79 1dwkG1 GLN 50 H -0.10 0.64 0.02 -0.55 8.47 8.49 1dwkG1 GLN 50 HA -0.06 0.18 0.80 -0.75 4.36 4.53 1dwkG1 GLN 50 HB2 -0.10 -0.01 -0.09 -0.04 2.15 1.90 1dwkG1 GLN 50 HB3 -0.07 -0.07 0.04 -0.04 2.02 1.88 1dwkG1 GLN 50 HG2 -0.07 0.18 -0.32 -0.04 2.40 2.15 1dwkG1 GLN 50 HG3 -0.06 -0.10 -0.10 -0.04 2.39 2.09 1dwkG1 GLN 50 HE21 -0.03 0.06 -0.24 -0.04 6.97 6.72 1dwkG1 GLN 50 HE22 -0.04 0.28 -0.14 -0.04 7.69 7.75 1dwkG1 GLN 51 H -0.14 0.25 -0.05 -0.55 8.47 7.98 1dwkG1 GLN 51 HA -0.11 0.15 0.51 -0.75 4.36 4.15 1dwkG1 GLN 51 HB2 -0.62 -0.06 -0.13 -0.04 2.15 1.30 1dwkG1 GLN 51 HB3 -0.69 0.06 0.06 -0.04 2.02 1.41 1dwkG1 GLN 51 HG2 -0.31 -0.10 -0.45 -0.04 2.40 1.50 1dwkG1 GLN 51 HG3 -0.93 -0.06 -0.02 -0.04 2.39 1.34 1dwkG1 GLN 51 HE21 0.10 0.02 0.05 -0.04 6.97 7.10 1dwkG1 GLN 51 HE22 0.01 -0.10 -0.02 -0.04 7.69 7.54 1dwkG1 ALA 52 H 0.02 0.11 0.10 -0.55 8.40 8.08 1dwkG1 ALA 52 HA -0.01 0.34 0.93 -0.75 4.34 4.85 1dwkG1 ALA 52 HB3 0.04 0.03 -0.10 -0.04 1.41 1.34 1dwkG1 LEU 53 H 0.03 0.70 0.24 -0.55 8.37 8.80 1dwkG1 LEU 53 HA 0.18 0.13 0.92 -0.75 4.35 4.83 1dwkG1 LEU 53 HB2 0.04 0.07 -0.04 -0.04 1.64 1.67 1dwkG1 LEU 53 HB3 0.06 -0.05 -0.09 -0.04 1.64 1.53 1dwkG1 LEU 53 HG 0.01 0.04 -0.14 -0.04 1.64 1.51 1dwkG1 LEU 53 HD13 0.04 -0.00 -0.18 -0.04 0.93 0.74 1dwkG1 LEU 53 HD23 0.14 -0.01 -0.06 -0.04 0.89 0.92 1dwkG1 PRO 54 HA 0.04 0.17 0.63 -0.51 4.44 4.77 1dwkG1 PRO 54 HB2 0.02 -0.18 -0.02 -0.04 2.28 2.07 1dwkG1 PRO 54 HB3 0.02 0.07 0.14 -0.04 2.02 2.21 1dwkG1 PRO 54 HG2 0.02 0.04 0.08 -0.04 2.03 2.13 1dwkG1 PRO 54 HG3 0.02 0.11 0.08 -0.04 2.03 2.20 1dwkG1 PRO 54 HD2 0.11 0.02 0.20 -0.04 3.68 3.96 1dwkG1 PRO 54 HD3 0.17 0.30 0.18 -0.04 3.65 4.26 1dwkG1 ALA 55 H 0.02 0.17 0.14 -0.55 8.40 8.19 1dwkG1 ALA 55 HA 0.02 0.16 0.17 -0.75 4.34 3.94 1dwkG1 ALA 55 HB3 0.01 0.02 0.12 -0.04 1.41 1.52 1dwkG1 ASP 56 H 0.01 0.09 -0.13 -0.55 8.40 7.83 1dwkG1 ASP 56 HA 0.01 0.08 0.22 -0.75 4.63 4.19 1dwkG1 ASP 56 HB2 0.01 0.00 0.11 -0.04 2.71 2.79 1dwkG1 ASP 56 HB3 0.01 0.07 0.06 -0.04 2.70 2.79 1dwkG1 ALA 57 H 0.03 0.11 -0.29 -0.55 8.40 7.70 1dwkG1 ALA 57 HA 0.03 0.07 0.33 -0.75 4.34 4.02 1dwkG1 ALA 57 HB3 0.05 0.04 0.06 -0.04 1.41 1.52 1dwkG1 ALA 58 H 0.03 0.55 -0.24 -0.55 8.40 8.20 1dwkG1 ALA 58 HA 0.03 0.01 0.44 -0.75 4.34 4.06 1dwkG1 ALA 58 HB3 0.02 0.05 -0.04 -0.04 1.41 1.40 1dwkG1 ARG 59 H 0.02 0.57 -0.17 -0.55 8.46 8.32 1dwkG1 ARG 59 HA 0.01 -0.00 0.42 -0.75 4.34 4.01 1dwkG1 ARG 59 HB2 0.01 0.12 0.17 -0.04 1.90 2.16 1dwkG1 ARG 59 HB3 0.01 -0.05 -0.00 -0.04 1.80 1.71 1dwkG1 ARG 59 HG2 0.01 -0.04 -0.01 -0.04 1.67 1.59 1dwkG1 ARG 59 HG3 0.01 0.09 -0.00 -0.04 1.67 1.72 1dwkG1 ARG 59 HD2 0.01 -0.01 -0.02 -0.04 3.22 3.15 1dwkG1 ARG 59 HD3 0.01 -0.03 -0.04 -0.04 3.22 3.11 1dwkG1 LEU 60 H 0.02 0.54 -0.09 -0.55 8.37 8.30 1dwkG1 LEU 60 HA 0.01 -0.01 0.38 -0.75 4.35 3.98 1dwkG1 LEU 60 HB2 0.02 0.05 0.12 -0.04 1.64 1.79 1dwkG1 LEU 60 HB3 0.02 0.06 0.15 -0.04 1.64 1.83 1dwkG1 LEU 60 HG 0.01 -0.01 -0.08 -0.04 1.64 1.52 1dwkG1 LEU 60 HD13 0.01 -0.03 0.01 -0.04 0.93 0.89 1dwkG1 LEU 60 HD23 0.02 0.04 -0.16 -0.04 0.89 0.75 1dwkG1 VAL 61 H 0.02 0.64 -0.01 -0.55 8.24 8.35 1dwkG1 VAL 61 HA 0.02 0.07 0.52 -0.75 4.13 3.99 1dwkG1 VAL 61 HB 0.03 -0.07 0.01 -0.04 2.12 2.05 1dwkG1 VAL 61 HG13 0.04 0.09 0.02 -0.04 0.97 1.07 1dwkG1 VAL 61 HG23 0.03 0.03 -0.05 -0.04 0.95 0.92 1dwkG1 GLY 62 H 0.01 0.60 -0.22 -0.55 8.43 8.28 1dwkG1 GLY 62 HA2 0.01 -0.07 0.43 -0.51 4.01 3.87 1dwkG1 GLY 62 HA3 0.01 0.09 0.26 -0.51 4.01 3.86 1dwkG1 ALA 63 H 0.01 0.55 -0.20 -0.55 8.40 8.21 1dwkG1 ALA 63 HA 0.00 0.02 0.55 -0.75 4.34 4.16 1dwkG1 ALA 63 HB3 0.00 0.02 0.13 -0.04 1.41 1.53 1dwkG1 LYS 64 H 0.00 0.45 -0.11 -0.55 8.42 8.21 1dwkG1 LYS 64 HA -0.00 0.01 0.21 -0.75 4.32 3.78 1dwkG1 LYS 64 HB2 0.00 0.08 0.11 -0.04 1.87 2.02 1dwkG1 LYS 64 HB3 -0.01 -0.07 0.04 -0.04 1.79 1.71 1dwkG1 LYS 64 HG2 0.00 -0.09 0.03 -0.04 1.46 1.36 1dwkG1 LYS 64 HG3 0.01 0.32 0.14 -0.04 1.46 1.89 1dwkG1 LYS 64 HD2 0.01 0.03 0.05 -0.04 1.69 1.74 1dwkG1 LYS 64 HD3 -0.00 -0.10 -0.04 -0.04 1.68 1.50 1dwkG1 LYS 64 HE2 0.01 -0.13 -0.01 -0.04 2.99 2.82 1dwkG1 LYS 64 HE3 0.01 -0.04 -0.03 -0.04 2.99 2.89 1dwkG1 LEU 65 H -0.00 0.35 -0.36 -0.55 8.37 7.82 1dwkG1 LEU 65 HA -0.01 0.15 0.70 -0.75 4.35 4.44 1dwkG1 LEU 65 HB2 0.00 0.07 0.02 -0.04 1.64 1.69 1dwkG1 LEU 65 HB3 -0.00 -0.09 0.05 -0.04 1.64 1.56 1dwkG1 LEU 65 HG -0.01 -0.03 -0.20 -0.04 1.64 1.36 1dwkG1 LEU 65 HD13 0.01 -0.01 -0.07 -0.04 0.93 0.82 1dwkG1 LEU 65 HD23 -0.03 0.01 -0.07 -0.04 0.89 0.75 1dwkG1 ASP 66 H -0.00 0.31 -0.39 -0.55 8.40 7.77 1dwkG1 ASP 66 HA -0.00 0.03 0.34 -0.75 4.63 4.25 1dwkG1 ASP 66 HB2 -0.01 0.15 -0.40 -0.04 2.71 2.42 1dwkG1 ASP 66 HB3 -0.00 -0.11 0.19 -0.04 2.70 2.74 1dwkG1 LEU 67 H 0.00 0.59 0.01 -0.55 8.37 8.42 1dwkG1 LEU 67 HA 0.00 0.07 0.69 -0.75 4.35 4.36 1dwkG1 LEU 67 HB2 0.01 -0.02 0.02 -0.04 1.64 1.60 1dwkG1 LEU 67 HB3 0.00 -0.14 -0.01 -0.04 1.64 1.45 1dwkG1 LEU 67 HG 0.00 0.04 -0.11 -0.04 1.64 1.53 1dwkG1 LEU 67 HD13 0.01 -0.01 -0.12 -0.04 0.93 0.77 1dwkG1 LEU 67 HD23 0.00 0.02 -0.13 -0.04 0.89 0.74 1dwkG1 ASP 68 H 0.00 0.06 0.15 -0.55 8.40 8.06 1dwkG1 ASP 68 HA 0.00 0.24 0.53 -0.75 4.63 4.65 1dwkG1 ASP 68 HB2 0.00 -0.11 0.21 -0.04 2.71 2.77 1dwkG1 ASP 68 HB3 0.00 0.15 0.12 -0.04 2.70 2.93 1dwkG1 GLU 69 H 0.00 0.17 0.16 -0.55 8.60 8.38 1dwkG1 GLU 69 HA 0.00 0.17 0.32 -0.75 4.29 4.04 1dwkG1 GLU 69 HB2 0.00 -0.03 0.13 -0.04 2.09 2.15 1dwkG1 GLU 69 HB3 0.00 0.04 -0.01 -0.04 1.99 1.99 1dwkG1 GLU 69 HG2 0.00 -0.00 0.05 -0.04 2.34 2.35 1dwkG1 GLU 69 HG3 0.00 0.03 0.02 -0.04 2.34 2.35 1dwkG1 ASP 70 H 0.00 0.07 -0.06 -0.55 8.40 7.86 1dwkG1 ASP 70 HA 0.00 0.13 0.43 -0.75 4.63 4.44 1dwkG1 ASP 70 HB2 0.00 -0.04 0.05 -0.04 2.71 2.68 1dwkG1 ASP 70 HB3 0.00 0.07 -0.07 -0.04 2.70 2.66 1dwkG1 SER 71 H 0.00 0.03 -0.34 -0.55 8.46 7.60 1dwkG1 SER 71 HA 0.00 0.08 0.49 -0.75 4.49 4.31 1dwkG1 SER 71 HB2 0.00 0.10 -0.00 -0.04 3.95 4.01 1dwkG1 SER 71 HB3 0.00 0.08 -0.03 -0.04 3.93 3.95 1dwkG1 ILE 72 H 0.01 0.49 -0.19 -0.55 8.25 8.00 1dwkG1 ILE 72 HA 0.01 0.07 0.51 -0.75 4.18 4.01 1dwkG1 ILE 72 HB 0.01 0.04 0.06 -0.04 1.89 1.95 1dwkG1 ILE 72 HG12 0.01 0.07 -0.02 -0.04 1.49 1.50 1dwkG1 ILE 72 HG13 0.01 -0.01 -0.09 -0.04 1.21 1.07 1dwkG1 ILE 72 HG23 0.01 -0.02 -0.28 -0.04 0.93 0.60 1dwkG1 ILE 72 HD13 0.01 -0.02 -0.15 -0.04 0.88 0.67 1dwkG1 LEU 73 H 0.01 0.46 -0.23 -0.55 8.37 8.06 1dwkG1 LEU 73 HA 0.01 0.03 0.46 -0.75 4.35 4.09 1dwkG1 LEU 73 HB2 0.00 -0.02 0.09 -0.04 1.64 1.67 1dwkG1 LEU 73 HB3 0.00 0.09 0.17 -0.04 1.64 1.86 1dwkG1 LEU 73 HG 0.00 0.04 -0.19 -0.04 1.64 1.45 1dwkG1 LEU 73 HD13 0.01 -0.01 0.01 -0.04 0.93 0.90 1dwkG1 LEU 73 HD23 0.00 -0.02 -0.03 -0.04 0.89 0.80 1dwkG1 LEU 74 H 0.00 0.50 -0.09 -0.55 8.37 8.24 1dwkG1 LEU 74 HA 0.00 0.02 0.31 -0.75 4.35 3.93 1dwkG1 LEU 74 HB2 0.00 0.03 0.17 -0.04 1.64 1.81 1dwkG1 LEU 74 HB3 0.00 -0.03 -0.05 -0.04 1.64 1.52 1dwkG1 LEU 74 HG 0.00 0.09 0.03 -0.04 1.64 1.72 1dwkG1 LEU 74 HD13 0.00 -0.04 -0.07 -0.04 0.93 0.78 1dwkG1 LEU 74 HD23 0.00 -0.02 -0.04 -0.04 0.89 0.79 1dwkG1 LEU 75 H 0.01 0.48 -0.29 -0.55 8.37 8.02 1dwkG1 LEU 75 HA -0.00 0.07 0.42 -0.75 4.35 4.08 1dwkG1 LEU 75 HB2 0.01 0.15 0.09 -0.04 1.64 1.85 1dwkG1 LEU 75 HB3 0.01 -0.11 0.02 -0.04 1.64 1.52 1dwkG1 LEU 75 HG 0.01 0.09 0.01 -0.04 1.64 1.71 1dwkG1 LEU 75 HD13 0.01 -0.03 -0.06 -0.04 0.93 0.82 1dwkG1 LEU 75 HD23 0.00 -0.01 -0.05 -0.04 0.89 0.78 1dwkG1 GLN 76 H 0.01 0.41 -0.52 -0.55 8.47 7.82 1dwkG1 GLN 76 HA 0.02 0.19 0.72 -0.75 4.36 4.54 1dwkG1 GLN 76 HB2 0.01 0.14 0.15 -0.04 2.15 2.41 1dwkG1 GLN 76 HB3 0.02 -0.11 0.11 -0.04 2.02 2.00 1dwkG1 GLN 76 HG2 0.02 0.05 -0.20 -0.04 2.40 2.23 1dwkG1 GLN 76 HG3 0.02 0.08 -0.09 -0.04 2.39 2.36 1dwkG1 GLN 76 HE21 0.01 -0.13 -0.14 -0.04 6.97 6.68 1dwkG1 GLN 76 HE22 0.01 0.42 -0.22 -0.04 7.69 7.86 1dwkG1 ILE 78 HA 0.01 -0.07 0.09 -0.75 4.18 3.46 1dwkG1 ILE 78 HB 0.01 -0.13 0.16 -0.04 1.89 1.89 1dwkG1 ILE 78 HG12 0.02 0.00 0.09 -0.04 1.49 1.56 1dwkG1 ILE 78 HG13 0.01 0.00 0.25 -0.04 1.21 1.44 1dwkG1 ILE 78 HG23 0.01 0.06 -0.10 -0.04 0.93 0.86 1dwkG1 ILE 78 HD13 0.01 -0.03 -0.02 -0.04 0.88 0.81 1dwkG1 PRO 79 HA -0.01 -0.02 0.35 -0.51 4.44 4.26 1dwkG1 PRO 79 HB2 -0.02 0.12 -0.24 -0.04 2.28 2.09 1dwkG1 PRO 79 HB3 -0.03 0.06 -0.12 -0.04 2.02 1.89 1dwkG1 PRO 79 HG2 -0.02 -0.02 -0.23 -0.04 2.03 1.71 1dwkG1 PRO 79 HG3 -0.05 -0.06 -0.56 -0.04 2.03 1.33 1dwkG1 PRO 79 HD2 -0.00 0.03 -0.03 -0.04 3.68 3.64 1dwkG1 PRO 79 HD3 -0.01 0.21 -0.28 -0.04 3.65 3.52 1dwkG1 LEU 80 H -0.01 0.04 -0.04 -0.55 8.37 7.82 1dwkG1 LEU 80 HA -0.01 0.14 0.65 -0.75 4.35 4.37 1dwkG1 LEU 80 HB2 -0.01 -0.02 -0.35 -0.04 1.64 1.22 1dwkG1 LEU 80 HB3 -0.01 -0.14 -0.10 -0.04 1.64 1.35 1dwkG1 LEU 80 HG -0.01 -0.04 -0.31 -0.04 1.64 1.24 1dwkG1 LEU 80 HD13 -0.01 0.02 -0.15 -0.04 0.93 0.75 1dwkG1 LEU 80 HD23 -0.01 0.01 0.05 -0.04 0.89 0.90 1dwkG1 ARG 81 H -0.02 0.18 -0.06 -0.55 8.46 8.01 1dwkG1 ARG 81 HA -0.03 0.17 0.49 -0.75 4.34 4.21 1dwkG1 ARG 81 HB2 -0.02 -0.03 0.01 -0.04 1.90 1.81 1dwkG1 ARG 81 HB3 -0.03 -0.07 0.00 -0.04 1.80 1.66 1dwkG1 ARG 81 HG2 -0.03 0.05 -0.03 -0.04 1.67 1.61 1dwkG1 ARG 81 HG3 -0.02 0.09 -0.15 -0.04 1.67 1.55 1dwkG1 ARG 81 HD2 -0.01 -0.05 -0.00 -0.04 3.22 3.11 1dwkG1 ARG 81 HD3 -0.02 -0.06 0.02 -0.04 3.22 3.12 1dwkG1 GLY 82 H -0.03 0.12 -0.02 -0.55 8.43 7.95 1dwkG1 GLY 82 HA2 -0.02 -0.08 0.35 -0.51 4.01 3.74 1dwkG1 GLY 82 HA3 -0.02 0.19 0.68 -0.51 4.01 4.36 1dwkG1 CYS 83 H -0.03 0.10 0.12 -0.55 8.50 8.14 1dwkG1 CYS 83 HA -0.02 0.23 0.45 -0.75 4.58 4.49 1dwkG1 CYS 83 HB2 -0.03 0.06 0.06 -0.04 2.97 3.02 1dwkG1 CYS 83 HB3 -0.04 0.00 0.02 -0.04 2.97 2.91 1dwkG1 ILE 84 H -0.02 0.01 -0.16 -0.55 8.25 7.53 1dwkG1 ILE 84 HA -0.01 0.09 0.43 -0.75 4.18 3.94 1dwkG1 ILE 84 HB -0.02 0.01 -0.02 -0.04 1.89 1.82 1dwkG1 ILE 84 HG12 -0.01 0.02 -0.10 -0.04 1.49 1.36 1dwkG1 ILE 84 HG13 -0.01 -0.13 -0.05 -0.04 1.21 0.98 1dwkG1 ILE 84 HG23 -0.03 -0.02 -0.48 -0.04 0.93 0.36 1dwkG1 ILE 84 HD13 -0.00 0.04 -0.05 -0.04 0.88 0.83 1dwkG1 ASP 85 H -0.01 0.10 0.09 -0.55 8.40 8.04 1dwkG1 ASP 85 HA -0.01 0.13 0.31 -0.75 4.63 4.30 1dwkG1 ASP 85 HB2 -0.00 0.04 0.10 -0.04 2.71 2.81 1dwkG1 ASP 85 HB3 -0.01 -0.08 0.10 -0.04 2.70 2.66 1dwkG1 ASP 86 H -0.02 0.10 -0.28 -0.55 8.40 7.65 1dwkG1 ASP 86 HA -0.01 0.22 0.61 -0.75 4.63 4.69 1dwkG1 ASP 86 HB2 -0.01 0.05 -0.09 -0.04 2.71 2.62 1dwkG1 ASP 86 HB3 -0.02 -0.01 0.13 -0.04 2.70 2.76 1dwkG1 ARG 87 H -0.02 0.26 -0.31 -0.55 8.46 7.84 1dwkG1 ARG 87 HA -0.02 0.02 0.29 -0.75 4.34 3.88 1dwkG1 ARG 87 HB2 -0.03 0.14 -0.28 -0.04 1.90 1.69 1dwkG1 ARG 87 HB3 -0.02 0.01 -0.13 -0.04 1.80 1.62 1dwkG1 ARG 87 HG2 -0.01 0.02 -0.04 -0.04 1.67 1.60 1dwkG1 ARG 87 HG3 -0.01 -0.05 -0.19 -0.04 1.67 1.37 1dwkG1 ARG 87 HD2 -0.01 0.01 -0.12 -0.04 3.22 3.07 1dwkG1 ARG 87 HD3 0.00 0.01 -0.07 -0.04 3.22 3.12 1dwkG1 ILE 88 H -0.08 0.69 0.35 -0.55 8.25 8.66 1dwkG1 ILE 88 HA -0.38 0.20 0.89 -0.75 4.18 4.13 1dwkG1 ILE 88 HB -0.11 -0.01 0.12 -0.04 1.89 1.85 1dwkG1 ILE 88 HG12 -0.09 -0.03 -0.02 -0.04 1.49 1.31 1dwkG1 ILE 88 HG13 -0.11 -0.01 -0.01 -0.04 1.21 1.04 1dwkG1 ILE 88 HG23 -0.33 0.05 -0.06 -0.04 0.93 0.55 1dwkG1 ILE 88 HD13 -0.31 0.05 -0.17 -0.04 0.88 0.41 1dwkG1 PRO 89 HA 0.01 -0.11 0.37 -0.51 4.44 4.21 1dwkG1 PRO 89 HB2 0.15 0.17 -0.03 -0.04 2.28 2.53 1dwkG1 PRO 89 HB3 0.07 -0.03 0.05 -0.04 2.02 2.06 1dwkG1 PRO 89 HG2 0.04 0.03 0.06 -0.04 2.03 2.12 1dwkG1 PRO 89 HG3 0.01 -0.02 0.00 -0.04 2.03 1.98 1dwkG1 PRO 89 HD2 -0.28 0.13 0.18 -0.04 3.68 3.66 1dwkG1 PRO 89 HD3 -0.21 0.23 0.15 -0.04 3.65 3.77 1dwkG1 THR 90 H 0.02 0.01 0.21 -0.55 8.28 7.97 1dwkG1 THR 90 HA -0.00 0.24 0.84 -0.75 4.39 4.72 1dwkG1 THR 90 HB -0.01 0.00 0.07 -0.04 4.32 4.34 1dwkG1 THR 90 HG23 -0.01 0.01 0.00 -0.04 1.22 1.18 1dwkG1 ASP 91 H 0.05 -0.05 0.05 -0.55 8.40 7.91 1dwkG1 ASP 91 HA 0.04 0.14 0.45 -0.75 4.63 4.50 1dwkG1 ASP 91 HB2 0.04 -0.00 0.11 -0.04 2.71 2.82 1dwkG1 ASP 91 HB3 0.07 0.00 0.11 -0.04 2.70 2.84 1dwkG1 PRO 92 HA 0.12 0.11 0.26 -0.51 4.44 4.42 1dwkG1 PRO 92 HB2 0.05 -0.04 0.05 -0.04 2.28 2.30 1dwkG1 PRO 92 HB3 0.04 0.03 0.05 -0.04 2.02 2.10 1dwkG1 PRO 92 HG2 0.02 0.01 0.09 -0.04 2.03 2.11 1dwkG1 PRO 92 HG3 0.01 0.09 0.09 -0.04 2.03 2.18 1dwkG1 PRO 92 HD2 0.04 0.03 0.22 -0.04 3.68 3.92 1dwkG1 PRO 92 HD3 0.02 0.28 0.31 -0.04 3.65 4.22 1dwkG1 THR 93 H 0.08 0.06 -0.22 -0.55 8.28 7.65 1dwkG1 THR 93 HA 0.10 0.06 0.24 -0.75 4.39 4.04 1dwkG1 THR 93 HB 0.10 0.03 0.05 -0.04 4.32 4.45 1dwkG1 THR 93 HG23 0.14 0.00 0.04 -0.04 1.22 1.36 1dwkG1 TYR 95 HA 0.12 -0.10 0.28 -0.75 4.56 4.10 1dwkG1 TYR 95 HB2 0.04 0.07 -0.26 -0.04 3.06 2.87 1dwkG1 TYR 95 HB3 0.05 0.02 -0.09 -0.04 2.98 2.92 1dwkG1 TYR 95 HD2 0.01 0.13 -0.14 -0.04 7.15 7.11 1dwkG1 TYR 95 HE2 0.05 0.00 -0.05 -0.04 6.85 6.81 1dwkG1 ARG 96 H 0.10 0.59 -0.46 -0.55 8.46 8.14 1dwkG1 ARG 96 HA -0.04 -0.02 0.46 -0.75 4.34 3.99 1dwkG1 ARG 96 HB2 -0.30 0.09 0.11 -0.04 1.90 1.76 1dwkG1 ARG 96 HB3 -0.24 -0.06 0.03 -0.04 1.80 1.49 1dwkG1 ARG 96 HG2 0.03 0.34 0.06 -0.04 1.67 2.06 1dwkG1 ARG 96 HG3 -0.05 -0.08 0.02 -0.04 1.67 1.52 1dwkG1 ARG 96 HD2 0.02 -0.05 0.04 -0.04 3.22 3.19 1dwkG1 ARG 96 HD3 0.16 -0.02 -0.03 -0.04 3.22 3.29 1dwkG1 PHE 97 H 0.09 0.23 -0.03 -0.55 8.34 8.07 1dwkG1 PHE 97 HA -0.02 0.09 0.59 -0.75 4.62 4.52 1dwkG1 PHE 97 HB2 0.00 -0.01 0.03 -0.04 3.15 3.13 1dwkG1 PHE 97 HB3 -0.00 0.00 0.03 -0.04 3.06 3.05 1dwkG1 PHE 97 HD2 0.01 0.06 0.02 -0.04 7.28 7.33 1dwkG1 PHE 97 HE2 0.01 -0.01 -0.00 -0.04 7.38 7.35 1dwkG1 PHE 97 HZ 0.01 -0.05 -0.03 -0.04 7.32 7.21 1dwkG1 TYR 98 H 0.07 0.13 -0.19 -0.55 8.29 7.75 1dwkG1 TYR 98 HA -0.07 0.01 0.44 -0.75 4.56 4.19 1dwkG1 TYR 98 HB2 -0.13 -0.07 0.13 -0.04 3.06 2.95 1dwkG1 TYR 98 HB3 -0.57 0.17 0.18 -0.04 2.98 2.72 1dwkG1 TYR 98 HD2 -0.34 0.02 -0.05 -0.04 7.15 6.75 1dwkG1 TYR 98 HE2 0.04 -0.01 -0.03 -0.04 6.85 6.81 1dwkG1 GLU 99 H -0.34 0.55 -0.13 -0.55 8.60 8.14 1dwkG1 GLU 99 HA -0.23 -0.04 0.27 -0.75 4.29 3.54 1dwkG1 GLU 99 HB2 -0.07 0.01 0.06 -0.04 2.09 2.04 1dwkG1 GLU 99 HB3 -0.08 0.18 0.18 -0.04 1.99 2.23 1dwkG1 GLU 99 HG2 -0.01 -0.03 0.11 -0.04 2.34 2.37 1dwkG1 GLU 99 HG3 0.02 -0.05 0.08 -0.04 2.34 2.35 1dwkG1 LEU 101 HA -0.03 -0.19 0.38 -0.75 4.35 3.75 1dwkG1 LEU 101 HB2 -0.31 0.20 0.13 -0.04 1.64 1.62 1dwkG1 LEU 101 HB3 -0.13 0.00 0.06 -0.04 1.64 1.53 1dwkG1 LEU 101 HG -0.03 0.26 0.15 -0.04 1.64 1.98 1dwkG1 LEU 101 HD13 -0.02 -0.02 0.02 -0.04 0.93 0.87 1dwkG1 LEU 101 HD23 0.00 -0.04 0.07 -0.04 0.89 0.88 1dwkG1 GLN 102 H -0.33 0.58 -0.73 -0.55 8.47 7.45 1dwkG1 GLN 102 HA -0.17 -0.02 0.55 -0.75 4.36 3.97 1dwkG1 GLN 102 HB2 -0.19 0.11 0.12 -0.04 2.15 2.15 1dwkG1 GLN 102 HB3 -0.09 -0.07 -0.02 -0.04 2.02 1.80 1dwkG1 GLN 102 HG2 -0.66 0.08 -0.03 -0.04 2.40 1.74 1dwkG1 GLN 102 HG3 -0.08 -0.03 -0.03 -0.04 2.39 2.20 1dwkG1 GLN 102 HE21 0.07 -0.04 -0.01 -0.04 6.97 6.96 1dwkG1 GLN 102 HE22 0.20 0.01 -0.02 -0.04 7.69 7.84 1dwkG1 VAL 103 H -0.10 0.65 0.28 -0.55 8.24 8.51 1dwkG1 VAL 103 HA -0.17 0.13 0.90 -0.75 4.13 4.22 1dwkG1 VAL 103 HB -0.13 0.03 0.10 -0.04 2.12 2.09 1dwkG1 VAL 103 HG13 -0.60 -0.02 -0.05 -0.04 0.97 0.26 1dwkG1 VAL 103 HG23 -0.08 0.02 0.06 -0.04 0.95 0.91 1dwkG1 TYR 104 H 0.03 0.22 -0.05 -0.55 8.29 7.94 1dwkG1 TYR 104 HA -0.03 0.16 0.66 -0.75 4.56 4.61 1dwkG1 TYR 104 HB2 -0.03 0.11 0.03 -0.04 3.06 3.13 1dwkG1 TYR 104 HB3 -0.02 -0.06 0.11 -0.04 2.98 2.97 1dwkG1 TYR 104 HD2 -0.02 -0.01 -0.04 -0.04 7.15 7.04 1dwkG1 TYR 104 HE2 -0.02 0.01 -0.03 -0.04 6.85 6.77 1dwkG1 GLY 105 H -0.02 0.53 -0.08 -0.55 8.43 8.31 1dwkG1 GLY 105 HA2 0.01 0.02 0.29 -0.51 4.01 3.82 1dwkG1 GLY 105 HA3 -0.02 0.21 0.40 -0.51 4.01 4.08 1dwkG1 THR 106 H -0.01 0.21 -0.11 -0.55 8.28 7.81 1dwkG1 THR 106 HA 0.01 0.10 0.60 -0.75 4.39 4.35 1dwkG1 THR 106 HB 0.01 0.00 0.05 -0.04 4.32 4.34 1dwkG1 THR 106 HG23 -0.00 0.02 0.03 -0.04 1.22 1.22 1dwkG1 THR 107 H 0.04 0.15 -0.29 -0.55 8.28 7.63 1dwkG1 THR 107 HA 0.04 0.03 0.56 -0.75 4.39 4.27 1dwkG1 THR 107 HB 0.20 0.13 0.15 -0.04 4.32 4.76 1dwkG1 THR 107 HG23 0.13 -0.00 -0.08 -0.04 1.22 1.23 1dwkG1 LEU 108 H 0.06 0.73 -0.01 -0.55 8.37 8.60 1dwkG1 LEU 108 HA 0.01 0.01 0.54 -0.75 4.35 4.16 1dwkG1 LEU 108 HB2 0.01 0.15 0.19 -0.04 1.64 1.94 1dwkG1 LEU 108 HB3 -0.01 -0.03 0.03 -0.04 1.64 1.59 1dwkG1 LEU 108 HG 0.06 0.09 0.05 -0.04 1.64 1.80 1dwkG1 LEU 108 HD13 0.02 -0.01 -0.04 -0.04 0.93 0.86 1dwkG1 LEU 108 HD23 -0.00 -0.01 0.02 -0.04 0.89 0.85 1dwkG1 LYS 109 H -0.02 0.50 -0.09 -0.55 8.42 8.25 1dwkG1 LYS 109 HA -0.19 0.02 0.46 -0.75 4.32 3.86 1dwkG1 LYS 109 HB2 -0.02 0.03 0.16 -0.04 1.87 2.01 1dwkG1 LYS 109 HB3 0.00 0.11 0.21 -0.04 1.79 2.06 1dwkG1 LYS 109 HG2 0.09 -0.01 -0.25 -0.04 1.46 1.25 1dwkG1 LYS 109 HG3 -0.05 -0.00 0.06 -0.04 1.46 1.42 1dwkG1 LYS 109 HD2 0.07 -0.00 0.03 -0.04 1.69 1.75 1dwkG1 LYS 109 HD3 0.07 -0.01 0.02 -0.04 1.68 1.73 1dwkG1 LYS 109 HE2 0.10 -0.02 0.00 -0.04 2.99 3.04 1dwkG1 LYS 109 HE3 0.21 -0.01 -0.02 -0.04 2.99 3.13 1dwkG1 ALA 110 H 0.00 0.59 -0.09 -0.55 8.40 8.35 1dwkG1 ALA 110 HA 0.08 0.00 0.41 -0.75 4.34 4.08 1dwkG1 ALA 110 HB3 0.04 0.01 0.10 -0.04 1.41 1.52 1dwkG1 LEU 111 H 0.01 0.72 -0.05 -0.55 8.37 8.50 1dwkG1 LEU 111 HA 0.02 0.03 0.66 -0.75 4.35 4.30 1dwkG1 LEU 111 HB2 0.03 0.09 0.11 -0.04 1.64 1.83 1dwkG1 LEU 111 HB3 0.03 -0.05 0.02 -0.04 1.64 1.60 1dwkG1 LEU 111 HG 0.03 0.12 0.10 -0.04 1.64 1.85 1dwkG1 LEU 111 HD13 0.02 -0.02 -0.02 -0.04 0.93 0.87 1dwkG1 LEU 111 HD23 0.02 -0.01 -0.01 -0.04 0.89 0.84 1dwkG1 VAL 112 H -0.03 0.64 -0.11 -0.55 8.24 8.20 1dwkG1 VAL 112 HA 0.25 -0.01 0.57 -0.75 4.13 4.19 1dwkG1 VAL 112 HB -0.19 0.13 0.19 -0.04 2.12 2.20 1dwkG1 VAL 112 HG13 -0.09 -0.01 -0.23 -0.04 0.97 0.60 1dwkG1 VAL 112 HG23 -0.03 -0.01 0.04 -0.04 0.95 0.90 1dwkG1 HIS 113 H -0.15 0.57 -0.11 -0.55 8.41 8.17 1dwkG1 HIS 113 HA 0.08 0.29 0.36 -0.75 4.63 4.60 1dwkG1 HIS 113 HB2 0.04 0.07 0.12 -0.04 3.26 3.45 1dwkG1 HIS 113 HB3 0.04 -0.09 -0.08 -0.04 3.20 3.03 1dwkG1 HIS 113 HD2 0.03 -0.06 -0.06 -0.04 6.97 6.84 1dwkG1 HIS 113 HE1 0.07 0.10 0.18 -0.04 7.75 8.05 1dwkG1 GLU 114 H 0.09 0.48 -0.16 -0.55 8.60 8.45 1dwkG1 GLU 114 HA 0.03 0.01 0.47 -0.75 4.29 4.05 1dwkG1 GLU 114 HB2 0.03 0.00 0.14 -0.04 2.09 2.22 1dwkG1 GLU 114 HB3 0.01 0.03 0.20 -0.04 1.99 2.19 1dwkG1 GLU 114 HG2 -0.03 0.01 -0.20 -0.04 2.34 2.08 1dwkG1 GLU 114 HG3 -0.01 -0.02 0.02 -0.04 2.34 2.29 1dwkG1 LYS 115 H -0.00 0.60 -0.12 -0.55 8.42 8.34 1dwkG1 LYS 115 HA -0.20 0.02 0.38 -0.75 4.32 3.77 1dwkG1 LYS 115 HB2 -0.26 0.07 0.12 -0.04 1.87 1.76 1dwkG1 LYS 115 HB3 -0.69 -0.07 0.01 -0.04 1.79 1.00 1dwkG1 LYS 115 HG2 -0.15 -0.06 0.01 -0.04 1.46 1.23 1dwkG1 LYS 115 HG3 -0.07 0.04 0.07 -0.04 1.46 1.47 1dwkG1 LYS 115 HD2 0.01 0.03 -0.04 -0.04 1.69 1.65 1dwkG1 LYS 115 HD3 -0.13 -0.05 -0.01 -0.04 1.68 1.46 1dwkG1 LYS 115 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.93 1dwkG1 LYS 115 HE3 0.00 -0.04 -0.02 -0.04 2.99 2.89 1dwkG1 PHE 116 H 0.04 0.46 -0.10 -0.55 8.34 8.18 1dwkG1 PHE 116 HA -0.33 0.12 0.88 -0.75 4.62 4.54 1dwkG1 PHE 116 HB2 -0.65 0.18 0.01 -0.04 3.15 2.65 1dwkG1 PHE 116 HB3 -2.22 -0.08 -0.13 -0.04 3.06 0.59 1dwkG1 PHE 116 HD2 -0.24 0.11 0.06 -0.04 7.28 7.16 1dwkG1 PHE 116 HE2 -0.04 -0.04 -0.01 -0.04 7.38 7.26 1dwkG1 PHE 116 HZ -0.02 -0.03 -0.01 -0.04 7.32 7.21 1dwkG1 GLY 117 H 0.09 0.27 0.18 -0.55 8.43 8.42 1dwkG1 GLY 117 HA2 0.10 0.08 0.31 -0.51 4.01 3.99 1dwkG1 GLY 117 HA3 0.17 0.12 0.85 -0.51 4.01 4.64 1dwkG1 ASP 118 H 0.11 0.09 0.18 -0.55 8.40 8.24 1dwkG1 ASP 118 HA -0.03 0.05 0.62 -0.75 4.63 4.52 1dwkG1 ASP 118 HB2 -0.03 -0.03 0.19 -0.04 2.71 2.81 1dwkG1 ASP 118 HB3 0.05 0.17 0.18 -0.04 2.70 3.07 1dwkG1 GLY 119 H 0.26 0.21 0.26 -0.55 8.43 8.61 1dwkG1 GLY 119 HA2 0.07 -0.05 0.28 -0.51 4.01 3.81 1dwkG1 GLY 119 HA3 0.09 0.29 0.95 -0.51 4.01 4.82 1dwkG1 ILE 120 H -0.02 0.64 0.29 -0.55 8.25 8.60 1dwkG1 ILE 120 HA 0.04 0.19 0.95 -0.75 4.18 4.61 1dwkG1 ILE 120 HB -0.02 0.09 -0.09 -0.04 1.89 1.84 1dwkG1 ILE 120 HG12 -0.04 0.05 -0.01 -0.04 1.49 1.44 1dwkG1 ILE 120 HG13 -0.05 -0.07 -0.28 -0.04 1.21 0.76 1dwkG1 ILE 120 HG23 0.02 -0.01 -0.18 -0.04 0.93 0.72 1dwkG1 ILE 120 HD13 -0.03 -0.01 -0.15 -0.04 0.88 0.65 1dwkG1 ILE 121 H -0.04 0.18 0.11 -0.55 8.25 7.95 1dwkG1 ILE 121 HA -0.06 0.22 0.65 -0.75 4.18 4.24 1dwkG1 ILE 121 HB -0.05 -0.04 0.08 -0.04 1.89 1.83 1dwkG1 ILE 121 HG12 -0.14 -0.04 -0.06 -0.04 1.49 1.20 1dwkG1 ILE 121 HG13 -0.15 0.00 -0.03 -0.04 1.21 0.99 1dwkG1 ILE 121 HG23 0.01 0.06 -0.20 -0.04 0.93 0.76 1dwkG1 ILE 121 HD13 -0.56 0.05 -0.13 -0.04 0.88 0.19 1dwkG1 SER 122 H -0.01 0.73 0.11 -0.55 8.46 8.75 1dwkG1 SER 122 HA -0.04 -0.02 0.31 -0.75 4.49 4.00 1dwkG1 SER 122 HB2 -0.01 0.16 0.13 -0.04 3.95 4.19 1dwkG1 SER 122 HB3 0.05 0.15 0.16 -0.04 3.93 4.25 1dwkG1 ALA 123 H -0.09 0.13 0.15 -0.55 8.40 8.05 1dwkG1 ALA 123 HA -0.53 0.22 0.71 -0.75 4.34 3.99 1dwkG1 ALA 123 HB3 -0.26 0.02 0.09 -0.04 1.41 1.21 1dwkG1 ILE 124 H 0.01 -0.07 -0.18 -0.55 8.25 7.46 1dwkG1 ILE 124 HA 0.06 0.26 0.78 -0.75 4.18 4.52 1dwkG1 ILE 124 HB 0.01 -0.09 0.09 -0.04 1.89 1.86 1dwkG1 ILE 124 HG12 -0.02 -0.15 -0.22 -0.04 1.49 1.06 1dwkG1 ILE 124 HG13 -0.01 0.03 -0.04 -0.04 1.21 1.14 1dwkG1 ILE 124 HG23 0.02 0.02 -0.10 -0.04 0.93 0.83 1dwkG1 ILE 124 HD13 -0.00 0.06 -0.08 -0.04 0.88 0.81 1dwkG1 ASN 125 H 0.05 0.02 0.01 -0.55 8.53 8.07 1dwkG1 ASN 125 HA 0.05 0.14 0.71 -0.75 4.76 4.90 1dwkG1 ASN 125 HB2 0.02 0.03 0.12 -0.04 2.88 3.01 1dwkG1 ASN 125 HB3 0.03 -0.07 0.25 -0.04 2.79 2.96 1dwkG1 ASN 125 HD21 0.01 0.02 0.01 -0.04 7.03 7.03 1dwkG1 ASN 125 HD22 0.01 0.01 0.03 -0.04 7.74 7.75 1dwkG1 PHE 126 H 0.10 0.38 0.02 -0.55 8.34 8.29 1dwkG1 PHE 126 HA -0.01 0.31 0.93 -0.75 4.62 5.10 1dwkG1 PHE 126 HB2 -0.01 0.00 -0.83 -0.04 3.15 2.28 1dwkG1 PHE 126 HB3 0.00 0.11 -0.64 -0.04 3.06 2.49 1dwkG1 PHE 126 HD2 -0.01 0.05 -0.25 -0.04 7.28 7.03 1dwkG1 PHE 126 HE2 -0.02 -0.08 -0.18 -0.04 7.38 7.06 1dwkG1 PHE 126 HZ -0.02 -0.06 -0.08 -0.04 7.32 7.12 1dwkG1 LYS 127 H -0.78 0.65 0.34 -0.55 8.42 8.07 1dwkG1 LYS 127 HA -0.28 0.16 0.53 -0.75 4.32 3.98 1dwkG1 LYS 127 HB2 -0.15 -0.03 0.14 -0.04 1.87 1.79 1dwkG1 LYS 127 HB3 -0.14 0.06 0.04 -0.04 1.79 1.71 1dwkG1 LYS 127 HG2 -0.20 0.04 -0.02 -0.04 1.46 1.25 1dwkG1 LYS 127 HG3 -0.23 -0.02 -0.24 -0.04 1.46 0.94 1dwkG1 LYS 127 HD2 -0.09 0.00 -0.05 -0.04 1.69 1.52 1dwkG1 LYS 127 HD3 -0.09 -0.01 -0.08 -0.04 1.68 1.47 1dwkG1 LYS 127 HE2 -0.09 -0.01 -0.18 -0.04 2.99 2.67 1dwkG1 LYS 127 HE3 -0.08 0.01 -0.05 -0.04 2.99 2.83 1dwkG1 LEU 128 H -0.17 0.18 0.17 -0.55 8.37 8.01 1dwkG1 LEU 128 HA -0.22 0.36 0.52 -0.75 4.35 4.25 1dwkG1 LEU 128 HB2 -0.03 0.00 0.16 -0.04 1.64 1.74 1dwkG1 LEU 128 HB3 -0.07 0.00 0.03 -0.04 1.64 1.56 1dwkG1 LEU 128 HG -0.01 0.00 -0.17 -0.04 1.64 1.42 1dwkG1 LEU 128 HD13 0.08 -0.00 -0.10 -0.04 0.93 0.87 1dwkG1 LEU 128 HD23 0.12 -0.01 -0.06 -0.04 0.89 0.90 1dwkG1 ASP 129 H -0.05 0.47 0.29 -0.55 8.40 8.56 1dwkG1 ASP 129 HA -0.03 0.04 0.29 -0.75 4.63 4.17 1dwkG1 ASP 129 HB2 -0.02 -0.03 0.15 -0.04 2.71 2.77 1dwkG1 ASP 129 HB3 -0.04 0.06 -0.04 -0.04 2.70 2.64 1dwkG1 VAL 130 H -0.01 0.16 0.14 -0.55 8.24 7.99 1dwkG1 VAL 130 HA 0.01 0.26 1.02 -0.75 4.13 4.67 1dwkG1 VAL 130 HB 0.00 -0.05 0.11 -0.04 2.12 2.14 1dwkG1 VAL 130 HG13 0.03 0.00 -0.14 -0.04 0.97 0.82 1dwkG1 VAL 130 HG23 -0.02 0.00 -0.14 -0.04 0.95 0.74 1dwkG1 LYS 131 H 0.02 0.68 0.29 -0.55 8.42 8.85 1dwkG1 LYS 131 HA 0.01 0.15 0.90 -0.75 4.32 4.62 1dwkG1 LYS 131 HB2 0.01 -0.02 0.06 -0.04 1.87 1.87 1dwkG1 LYS 131 HB3 0.01 0.07 -0.00 -0.04 1.79 1.83 1dwkG1 LYS 131 HG2 0.00 -0.01 -0.29 -0.04 1.46 1.12 1dwkG1 LYS 131 HG3 0.00 0.04 -0.12 -0.04 1.46 1.34 1dwkG1 LYS 131 HD2 0.00 0.01 -0.05 -0.04 1.69 1.61 1dwkG1 LYS 131 HD3 0.00 0.02 -0.01 -0.04 1.68 1.66 1dwkG1 LYS 131 HE2 -0.01 -0.04 -0.09 -0.04 2.99 2.81 1dwkG1 LYS 131 HE3 -0.01 0.01 -0.06 -0.04 2.99 2.89 1dwkG1 LYS 132 H 0.02 0.15 0.16 -0.55 8.42 8.20 1dwkG1 LYS 132 HA 0.02 0.31 1.01 -0.75 4.32 4.90 1dwkG1 LYS 132 HB2 0.02 -0.02 0.04 -0.04 1.87 1.87 1dwkG1 LYS 132 HB3 0.02 -0.03 0.14 -0.04 1.79 1.88 1dwkG1 LYS 132 HG2 0.02 0.01 -0.28 -0.04 1.46 1.17 1dwkG1 LYS 132 HG3 0.02 0.02 -0.02 -0.04 1.46 1.44 1dwkG1 LYS 132 HD2 0.02 -0.02 -0.04 -0.04 1.69 1.60 1dwkG1 LYS 132 HD3 0.01 -0.01 -0.10 -0.04 1.68 1.55 1dwkG1 LYS 132 HE2 0.02 0.01 -0.06 -0.04 2.99 2.91 1dwkG1 LYS 132 HE3 0.02 -0.01 -0.04 -0.04 2.99 2.92 1dwkG1 VAL 133 H 0.01 0.69 0.33 -0.55 8.24 8.73 1dwkG1 VAL 133 HA 0.01 0.12 0.78 -0.75 4.13 4.29 1dwkG1 VAL 133 HB 0.01 -0.02 -0.03 -0.04 2.12 2.04 1dwkG1 VAL 133 HG13 0.01 0.06 -0.02 -0.04 0.97 0.97 1dwkG1 VAL 133 HG23 0.01 0.00 -0.26 -0.04 0.95 0.66 1dwkG1 ALA 134 H 0.01 0.12 0.11 -0.55 8.40 8.09 1dwkG1 ALA 134 HA 0.01 0.09 0.61 -0.75 4.34 4.30 1dwkG1 ALA 134 HB3 0.01 0.01 0.06 -0.04 1.41 1.45 1dwkG1 ASP 135 H 0.01 0.57 0.08 -0.55 8.40 8.50 1dwkG1 ASP 135 HA 0.00 0.17 0.73 -0.75 4.63 4.78 1dwkG1 ASP 135 HB2 0.01 -0.02 -0.32 -0.04 2.71 2.34 1dwkG1 ASP 135 HB3 0.01 0.10 -0.43 -0.04 2.70 2.33 1dwkG1 PRO 136 HA 0.00 0.10 0.16 -0.51 4.44 4.19 1dwkG1 PRO 136 HB2 0.00 0.04 0.01 -0.04 2.28 2.29 1dwkG1 PRO 136 HB3 0.00 0.03 0.05 -0.04 2.02 2.05 1dwkG1 PRO 136 HG2 0.00 0.02 0.06 -0.04 2.03 2.07 1dwkG1 PRO 136 HG3 0.00 0.05 0.04 -0.04 2.03 2.09 1dwkG1 PRO 136 HD2 0.00 0.09 0.21 -0.04 3.68 3.94 1dwkG1 PRO 136 HD3 0.00 0.28 0.08 -0.04 3.65 3.97 1dwkG1 GLU 137 H 0.00 0.10 -0.30 -0.55 8.60 7.85 1dwkG1 GLU 137 HA 0.00 0.13 0.65 -0.75 4.29 4.32 1dwkG1 GLU 137 HB2 0.00 0.05 -0.03 -0.04 2.09 2.07 1dwkG1 GLU 137 HB3 0.00 0.00 0.12 -0.04 1.99 2.08 1dwkG1 GLU 137 HG2 0.00 0.02 -0.04 -0.04 2.34 2.28 1dwkG1 GLU 137 HG3 0.00 -0.06 -0.03 -0.04 2.34 2.21 1dwkG1 GLY 138 H 0.00 0.33 -0.44 -0.55 8.43 7.78 1dwkG1 GLY 138 HA2 0.00 -0.02 0.30 -0.51 4.01 3.79 1dwkG1 GLY 138 HA3 0.00 0.14 0.70 -0.51 4.01 4.35 1dwkG1 GLY 139 H 0.01 0.10 0.16 -0.55 8.43 8.15 1dwkG1 GLY 139 HA2 0.01 0.02 0.33 -0.51 4.01 3.86 1dwkG1 GLY 139 HA3 0.01 0.19 0.65 -0.51 4.01 4.35 1dwkG1 GLU 140 H 0.01 0.27 0.24 -0.55 8.60 8.58 1dwkG1 GLU 140 HA 0.01 0.14 1.11 -0.75 4.29 4.79 1dwkG1 GLU 140 HB2 0.02 -0.02 -0.01 -0.04 2.09 2.04 1dwkG1 GLU 140 HB3 0.02 0.04 -0.03 -0.04 1.99 1.97 1dwkG1 GLU 140 HG2 0.01 0.04 -0.15 -0.04 2.34 2.19 1dwkG1 GLU 140 HG3 0.01 -0.13 -0.40 -0.04 2.34 1.78 1dwkG1 ARG 141 H 0.01 0.73 0.33 -0.55 8.46 8.99 1dwkG1 ARG 141 HA 0.01 0.19 0.94 -0.75 4.34 4.72 1dwkG1 ARG 141 HB2 0.01 -0.00 -0.05 -0.04 1.90 1.82 1dwkG1 ARG 141 HB3 0.01 0.06 0.03 -0.04 1.80 1.86 1dwkG1 ARG 141 HG2 0.01 0.07 -0.17 -0.04 1.67 1.53 1dwkG1 ARG 141 HG3 0.01 -0.05 -0.35 -0.04 1.67 1.24 1dwkG1 ARG 141 HD2 0.00 -0.05 -0.07 -0.04 3.22 3.06 1dwkG1 ARG 141 HD3 0.00 0.02 -0.10 -0.04 3.22 3.10 1dwkG1 ALA 142 H 0.02 0.19 0.16 -0.55 8.40 8.23 1dwkG1 ALA 142 HA 0.03 0.34 1.07 -0.75 4.34 5.03 1dwkG1 ALA 142 HB3 0.07 -0.01 0.03 -0.04 1.41 1.45 1dwkG1 VAL 143 H 0.03 0.67 0.20 -0.55 8.24 8.59 1dwkG1 VAL 143 HA 0.02 0.16 0.83 -0.75 4.13 4.39 1dwkG1 VAL 143 HB 0.01 -0.04 0.11 -0.04 2.12 2.16 1dwkG1 VAL 143 HG13 0.01 0.00 -0.14 -0.04 0.97 0.80 1dwkG1 VAL 143 HG23 0.01 0.01 -0.16 -0.04 0.95 0.77 1dwkG1 ILE 144 H 0.05 0.27 0.07 -0.55 8.25 8.09 1dwkG1 ILE 144 HA 0.03 0.27 1.04 -0.75 4.18 4.77 1dwkG1 ILE 144 HB 0.15 0.01 0.11 -0.04 1.89 2.12 1dwkG1 ILE 144 HG12 0.09 0.00 -0.06 -0.04 1.49 1.48 1dwkG1 ILE 144 HG13 0.09 -0.07 -0.23 -0.04 1.21 0.96 1dwkG1 ILE 144 HG23 0.03 0.01 -0.18 -0.04 0.93 0.75 1dwkG1 ILE 144 HD13 0.31 0.02 -0.10 -0.04 0.88 1.08 1dwkG1 THR 145 H -0.00 0.50 0.23 -0.55 8.28 8.46 1dwkG1 THR 145 HA 0.01 0.15 0.68 -0.75 4.39 4.47 1dwkG1 THR 145 HB -0.03 -0.08 0.08 -0.04 4.32 4.25 1dwkG1 THR 145 HG23 -0.03 0.02 -0.19 -0.04 1.22 0.98 1dwkG1 LEU 146 H 0.03 0.22 0.18 -0.55 8.37 8.26 1dwkG1 LEU 146 HA -0.00 0.16 0.85 -0.75 4.35 4.60 1dwkG1 LEU 146 HB2 0.13 -0.01 0.14 -0.04 1.64 1.86 1dwkG1 LEU 146 HB3 0.39 0.04 0.03 -0.04 1.64 2.07 1dwkG1 LEU 146 HG 0.09 0.01 -0.03 -0.04 1.64 1.67 1dwkG1 LEU 146 HD13 0.09 0.01 -0.01 -0.04 0.93 0.98 1dwkG1 LEU 146 HD23 0.18 0.00 -0.15 -0.04 0.89 0.89 1dwkG1 ASP 147 H -0.53 0.58 0.15 -0.55 8.40 8.05 1dwkG1 ASP 147 HA -0.02 0.13 0.85 -0.75 4.63 4.84 1dwkG1 ASP 147 HB2 -0.09 -0.01 -0.21 -0.04 2.71 2.36 1dwkG1 ASP 147 HB3 -0.22 0.01 0.09 -0.04 2.70 2.54 1dwkG1 GLY 148 H 0.07 0.22 0.09 -0.55 8.43 8.26 1dwkG1 GLY 148 HA2 0.15 0.27 1.07 -0.51 4.01 5.00 1dwkG1 GLY 148 HA3 0.24 0.17 0.29 -0.51 4.01 4.20 1dwkG1 LYS 149 H 0.06 0.53 0.28 -0.55 8.42 8.73 1dwkG1 LYS 149 HA 0.04 0.06 0.56 -0.75 4.32 4.23 1dwkG1 LYS 149 HB2 0.03 -0.02 0.12 -0.04 1.87 1.96 1dwkG1 LYS 149 HB3 0.01 -0.08 0.04 -0.04 1.79 1.72 1dwkG1 LYS 149 HG2 0.02 0.30 -0.09 -0.04 1.46 1.65 1dwkG1 LYS 149 HG3 0.05 -0.05 0.11 -0.04 1.46 1.53 1dwkG1 LYS 149 HD2 0.02 -0.05 0.01 -0.04 1.69 1.63 1dwkG1 LYS 149 HD3 0.00 -0.03 -0.01 -0.04 1.68 1.59 1dwkG1 LYS 149 HE2 0.03 0.15 0.06 -0.04 2.99 3.19 1dwkG1 LYS 149 HE3 0.04 -0.04 0.03 -0.04 2.99 2.99 1dwkG1 TYR 150 H 0.09 0.12 0.22 -0.55 8.29 8.17 1dwkG1 TYR 150 HA -0.20 0.28 0.85 -0.75 4.56 4.73 1dwkG1 TYR 150 HB2 -0.69 -0.00 0.07 -0.04 3.06 2.39 1dwkG1 TYR 150 HB3 -0.00 -0.05 0.16 -0.04 2.98 3.04 1dwkG1 TYR 150 HD2 -0.02 -0.00 -0.15 -0.04 7.15 6.93 1dwkG1 TYR 150 HE2 0.11 0.01 -0.36 -0.04 6.85 6.57 1dwkG1 LEU 151 H -0.27 0.62 0.29 -0.55 8.37 8.46 1dwkG1 LEU 151 HA -0.32 0.19 0.88 -0.75 4.35 4.35 1dwkG1 LEU 151 HB2 -0.14 -0.09 0.11 -0.04 1.64 1.48 1dwkG1 LEU 151 HB3 -0.13 0.05 0.05 -0.04 1.64 1.57 1dwkG1 LEU 151 HG -0.08 0.03 -0.19 -0.04 1.64 1.36 1dwkG1 LEU 151 HD13 -0.05 -0.03 -0.02 -0.04 0.93 0.79 1dwkG1 LEU 151 HD23 -0.07 0.06 -0.16 -0.04 0.89 0.68 1dwkG1 PRO 152 HA -0.28 0.30 0.69 -0.51 4.44 4.64 1dwkG1 PRO 152 HB2 0.00 0.02 -0.15 -0.04 2.28 2.11 1dwkG1 PRO 152 HB3 -0.00 0.08 0.01 -0.04 2.02 2.07 1dwkG1 PRO 152 HG2 -0.08 -0.02 0.04 -0.04 2.03 1.92 1dwkG1 PRO 152 HG3 -0.05 0.04 0.03 -0.04 2.03 2.00 1dwkG1 PRO 152 HD2 -0.21 0.05 0.22 -0.04 3.68 3.69 1dwkG1 PRO 152 HD3 -0.47 0.20 0.02 -0.04 3.65 3.36 1dwkG1 THR 153 H 0.04 0.52 -0.05 -0.55 8.28 8.24 1dwkG1 THR 153 HA 0.02 0.09 0.78 -0.75 4.39 4.52 1dwkG1 THR 153 HB 0.05 -0.09 -0.12 -0.04 4.32 4.12 1dwkG1 THR 153 HG23 0.04 -0.01 -0.18 -0.04 1.22 1.03 1dwkG1 LYS 154 H 0.06 0.21 0.04 -0.55 8.42 8.18 1dwkG1 LYS 154 HA 0.05 0.18 0.85 -0.75 4.32 4.64 1dwkG1 LYS 154 HB2 0.07 -0.02 -0.01 -0.04 1.87 1.87 1dwkG1 LYS 154 HB3 0.06 0.09 -0.00 -0.04 1.79 1.89 1dwkG1 LYS 154 HG2 0.05 0.03 -0.10 -0.04 1.46 1.40 1dwkG1 LYS 154 HG3 0.03 -0.06 -0.43 -0.04 1.46 0.96 1dwkG1 LYS 154 HD2 0.01 0.00 -0.06 -0.04 1.69 1.61 1dwkG1 LYS 154 HD3 0.03 0.02 -0.03 -0.04 1.68 1.66 1dwkG1 LYS 154 HE2 0.03 -0.03 -0.01 -0.04 2.99 2.94 1dwkG1 LYS 154 HE3 0.04 -0.00 -0.01 -0.04 2.99 2.97 1dwkG1 PRO 155 HA -0.08 0.01 0.51 -0.51 4.44 4.38 1dwkG1 PRO 155 HB2 -0.02 0.04 -0.01 -0.04 2.28 2.25 1dwkG1 PRO 155 HB3 -0.07 -0.00 0.10 -0.04 2.02 2.00 1dwkG1 PRO 155 HG2 -0.00 0.05 0.08 -0.04 2.03 2.11 1dwkG1 PRO 155 HG3 -0.02 0.04 0.07 -0.04 2.03 2.08 1dwkG1 PRO 155 HD2 0.03 0.12 0.20 -0.04 3.68 3.99 1dwkG1 PRO 155 HD3 0.02 0.20 0.22 -0.04 3.65 4.06 1dwkG1 PHE 156 H -0.45 0.07 0.07 -0.55 8.34 7.49 1dwkG1 PHE 156 HA -0.00 0.21 0.40 -0.75 4.62 4.47 1dwkG1 PHE 156 HB2 -0.00 -0.01 0.08 -0.04 3.15 3.17 1dwkG1 PHE 156 HB3 -0.00 0.12 -0.04 -0.04 3.06 3.10 1dwkG1 PHE 156 HD2 -0.00 0.08 -0.04 -0.04 7.28 7.28 1dwkG1 PHE 156 HE2 -0.00 0.00 0.00 -0.04 7.38 7.34 1dwkG1 PHE 156 HZ -0.00 -0.01 0.00 -0.04 7.32 7.27