============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. HIS 16 0.900 -10.080 1.142 8.998 -99.200 -91.000 TYR 31 0.840 6.029 -15.720 -1.636 -99.200 -91.000 TRP 42 1.040 5.951 -7.871 11.445 -99.200 -91.000 TRP6 42 1.020 5.904 -6.457 13.333 -99.200 -91.000 TRP 45 1.040 2.841 3.933 8.784 -99.200 -91.000 TRP6 45 1.020 2.251 6.214 8.677 -99.200 -91.000 PHE 50 1.000 0.776 -5.345 2.732 -99.200 -91.000 HIS 59 0.900 11.680 -0.544 5.425 -99.200 -91.000 HIS 65 0.900 14.607 10.591 8.971 -99.200 -91.000 TRP 77 1.040 -2.156 -0.686 10.561 -99.200 -91.000 TRP6 77 1.020 -1.047 -0.466 8.490 -99.200 -91.000 TYR 97 0.840 10.699 3.002 -3.274 -99.200 -91.000 PHE 105 1.000 18.467 -7.348 -6.925 -99.200 -91.000 PHE 116 1.000 25.668 -1.323 4.591 -99.200 -91.000 PHE 117 1.000 17.941 -4.502 -2.425 -99.200 -91.000 TYR 122 0.840 12.168 1.506 -0.186 -99.200 -91.000 TYR 127 0.840 19.953 -0.003 -6.321 -99.200 -91.000 TYR 128 0.840 12.079 7.339 -5.479 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2crrA9 GLY 1 HA2 -0.01 -0.03 0.18 -0.51 4.01 3.64 2crrA9 GLY 1 HA3 -0.02 -0.06 0.22 -0.51 4.01 3.64 2crrA9 SER 2 H -0.02 0.17 0.03 -0.55 8.46 8.10 2crrA9 SER 2 HA -0.01 0.05 0.52 -0.75 4.49 4.29 2crrA9 SER 2 HB2 -0.01 -0.02 0.00 -0.04 3.95 3.88 2crrA9 SER 2 HB3 -0.00 0.20 -0.07 -0.04 3.93 4.02 2crrA9 SER 3 H -0.01 0.25 0.16 -0.55 8.46 8.32 2crrA9 SER 3 HA -0.02 0.18 0.79 -0.75 4.49 4.69 2crrA9 SER 3 HB2 -0.02 0.01 -0.06 -0.04 3.95 3.84 2crrA9 SER 3 HB3 -0.02 -0.05 -0.05 -0.04 3.93 3.76 2crrA9 GLY 4 H -0.01 0.20 0.08 -0.55 8.43 8.15 2crrA9 GLY 4 HA2 -0.01 0.16 0.84 -0.51 4.01 4.49 2crrA9 GLY 4 HA3 -0.01 0.06 0.25 -0.51 4.01 3.81 2crrA9 SER 5 H -0.01 0.22 0.06 -0.55 8.46 8.18 2crrA9 SER 5 HA -0.01 0.05 0.55 -0.75 4.49 4.32 2crrA9 SER 5 HB2 -0.01 0.06 0.21 -0.04 3.95 4.17 2crrA9 SER 5 HB3 -0.01 -0.07 0.06 -0.04 3.93 3.87 2crrA9 SER 6 H -0.01 0.25 0.20 -0.55 8.46 8.36 2crrA9 SER 6 HA -0.01 0.23 0.74 -0.75 4.49 4.70 2crrA9 SER 6 HB2 -0.01 0.05 0.02 -0.04 3.95 3.97 2crrA9 SER 6 HB3 -0.01 -0.02 0.17 -0.04 3.93 4.02 2crrA9 GLY 7 H -0.01 0.17 -0.53 -0.55 8.43 7.52 2crrA9 GLY 7 HA2 -0.01 0.23 0.89 -0.51 4.01 4.61 2crrA9 GLY 7 HA3 -0.01 -0.07 0.23 -0.51 4.01 3.65 2crrA9 LYS 8 H -0.01 0.08 0.13 -0.55 8.42 8.07 2crrA9 LYS 8 HA -0.00 0.28 0.82 -0.75 4.32 4.66 2crrA9 LYS 8 HB2 -0.01 -0.06 0.17 -0.04 1.87 1.93 2crrA9 LYS 8 HB3 -0.01 0.05 -0.01 -0.04 1.79 1.79 2crrA9 LYS 8 HG2 -0.00 0.03 0.00 -0.04 1.46 1.44 2crrA9 LYS 8 HG3 -0.00 0.07 -0.02 -0.04 1.46 1.47 2crrA9 LYS 8 HD2 -0.01 -0.03 0.01 -0.04 1.69 1.62 2crrA9 LYS 8 HD3 -0.01 0.04 -0.04 -0.04 1.68 1.64 2crrA9 LYS 8 HE2 -0.01 0.10 -0.42 -0.04 2.99 2.63 2crrA9 LYS 8 HE3 -0.01 -0.26 -0.27 -0.04 2.99 2.41 2crrA9 ALA 9 H -0.01 0.09 0.07 -0.55 8.40 8.01 2crrA9 ALA 9 HA -0.00 0.26 0.88 -0.75 4.34 4.72 2crrA9 ALA 9 HB3 -0.01 0.03 0.12 -0.04 1.41 1.52 2crrA9 GLN 10 H -0.01 0.17 -0.36 -0.55 8.47 7.72 2crrA9 GLN 10 HA -0.01 0.13 0.49 -0.75 4.36 4.21 2crrA9 GLN 10 HB2 -0.01 -0.02 0.00 -0.04 2.15 2.08 2crrA9 GLN 10 HB3 -0.01 0.10 -0.11 -0.04 2.02 1.96 2crrA9 GLN 10 HG2 -0.02 0.05 -0.01 -0.04 2.40 2.39 2crrA9 GLN 10 HG3 -0.01 -0.15 -0.01 -0.04 2.39 2.18 2crrA9 GLN 10 HE21 -0.01 -0.06 -0.06 -0.04 6.97 6.79 2crrA9 GLN 10 HE22 -0.01 0.03 -0.06 -0.04 7.69 7.61 2crrA9 LYS 11 H -0.01 0.07 -0.09 -0.55 8.42 7.84 2crrA9 LYS 11 HA -0.00 0.09 0.30 -0.75 4.32 3.96 2crrA9 LYS 11 HB2 -0.00 -0.05 0.05 -0.04 1.87 1.83 2crrA9 LYS 11 HB3 0.00 0.09 -0.09 -0.04 1.79 1.76 2crrA9 LYS 11 HG2 -0.00 -0.08 -0.01 -0.04 1.46 1.33 2crrA9 LYS 11 HG3 0.00 0.03 0.00 -0.04 1.46 1.46 2crrA9 LYS 11 HD2 0.01 0.03 -0.02 -0.04 1.69 1.67 2crrA9 LYS 11 HD3 0.00 0.02 0.01 -0.04 1.68 1.67 2crrA9 LYS 11 HE2 0.00 -0.03 -0.03 -0.04 2.99 2.89 2crrA9 LYS 11 HE3 0.00 -0.00 -0.02 -0.04 2.99 2.93 2crrA9 LEU 12 H -0.00 -0.09 -0.48 -0.55 8.37 7.24 2crrA9 LEU 12 HA 0.00 0.02 0.28 -0.75 4.35 3.90 2crrA9 LEU 12 HB2 -0.00 -0.06 0.05 -0.04 1.64 1.58 2crrA9 LEU 12 HB3 -0.01 0.08 0.05 -0.04 1.64 1.72 2crrA9 LEU 12 HG -0.00 0.02 -0.19 -0.04 1.64 1.42 2crrA9 LEU 12 HD13 0.00 -0.00 -0.00 -0.04 0.93 0.89 2crrA9 LEU 12 HD23 -0.00 -0.00 -0.01 -0.04 0.89 0.83 2crrA9 ASN 13 H -0.01 0.13 -0.22 -0.55 8.53 7.89 2crrA9 ASN 13 HA -0.02 -0.02 0.33 -0.75 4.76 4.30 2crrA9 ASN 13 HB2 -0.02 0.16 0.09 -0.04 2.88 3.07 2crrA9 ASN 13 HB3 -0.03 -0.13 0.01 -0.04 2.79 2.59 2crrA9 ASN 13 HD21 -0.01 0.18 0.12 -0.04 7.03 7.28 2crrA9 ASN 13 HD22 -0.01 -0.03 0.03 -0.04 7.74 7.68 2crrA9 GLU 14 H -0.04 0.07 0.05 -0.55 8.60 8.13 2crrA9 GLU 14 HA -0.00 0.27 0.84 -0.75 4.29 4.64 2crrA9 GLU 14 HB2 0.01 0.14 -0.05 -0.04 2.09 2.15 2crrA9 GLU 14 HB3 -0.00 -0.09 0.24 -0.04 1.99 2.09 2crrA9 GLU 14 HG2 0.08 -0.04 0.02 -0.04 2.34 2.36 2crrA9 GLU 14 HG3 0.10 -0.12 -0.07 -0.04 2.34 2.22 2crrA9 GLN 15 H -0.04 0.30 -0.10 -0.55 8.47 8.08 2crrA9 GLN 15 HA -0.22 0.14 0.83 -0.75 4.36 4.35 2crrA9 GLN 15 HB2 -0.07 0.07 0.02 -0.04 2.15 2.12 2crrA9 GLN 15 HB3 -0.06 0.02 0.12 -0.04 2.02 2.06 2crrA9 GLN 15 HG2 -0.06 0.05 -0.02 -0.04 2.40 2.33 2crrA9 GLN 15 HG3 -0.08 -0.21 -0.20 -0.04 2.39 1.86 2crrA9 GLN 15 HE21 -0.06 0.01 -0.01 -0.04 6.97 6.87 2crrA9 GLN 15 HE22 -0.06 0.06 0.01 -0.04 7.69 7.65 2crrA9 HIS 16 H -0.53 0.26 0.13 -0.55 8.41 7.72 2crrA9 HIS 16 HA -0.02 0.11 0.30 -0.75 4.63 4.27 2crrA9 HIS 16 HB2 -0.01 -0.03 0.10 -0.04 3.26 3.27 2crrA9 HIS 16 HB3 0.01 0.04 -0.07 -0.04 3.20 3.14 2crrA9 HIS 16 HD2 0.02 0.06 -0.07 -0.04 6.97 6.93 2crrA9 HIS 16 HE1 0.02 0.06 0.14 -0.04 7.75 7.93 2crrA9 GLN 17 H 0.01 0.12 -0.04 -0.55 8.47 8.01 2crrA9 GLN 17 HA -0.13 0.13 0.29 -0.75 4.36 3.89 2crrA9 GLN 17 HB2 -0.06 -0.09 0.06 -0.04 2.15 2.02 2crrA9 GLN 17 HB3 -0.08 0.07 -0.06 -0.04 2.02 1.91 2crrA9 GLN 17 HG2 -0.03 -0.04 0.09 -0.04 2.40 2.38 2crrA9 GLN 17 HG3 -0.05 0.04 0.03 -0.04 2.39 2.37 2crrA9 GLN 17 HE21 -0.01 -0.09 0.09 -0.04 6.97 6.91 2crrA9 GLN 17 HE22 -0.13 0.29 0.19 -0.04 7.69 8.00 2crrA9 LEU 18 H -0.06 0.03 -0.34 -0.55 8.37 7.45 2crrA9 LEU 18 HA -0.06 0.04 0.31 -0.75 4.35 3.88 2crrA9 LEU 18 HB2 -0.05 -0.07 0.06 -0.04 1.64 1.53 2crrA9 LEU 18 HB3 -0.04 0.11 0.03 -0.04 1.64 1.70 2crrA9 LEU 18 HG -0.04 0.01 -0.06 -0.04 1.64 1.51 2crrA9 LEU 18 HD13 -0.04 -0.00 -0.02 -0.04 0.93 0.82 2crrA9 LEU 18 HD23 -0.03 0.01 -0.06 -0.04 0.89 0.76 2crrA9 ILE 19 H -0.02 0.48 -0.10 -0.55 8.25 8.05 2crrA9 ILE 19 HA -0.01 -0.01 0.35 -0.75 4.18 3.76 2crrA9 ILE 19 HB 0.03 0.05 0.19 -0.04 1.89 2.12 2crrA9 ILE 19 HG12 0.02 0.01 -0.02 -0.04 1.49 1.46 2crrA9 ILE 19 HG13 0.01 0.07 0.06 -0.04 1.21 1.30 2crrA9 ILE 19 HG23 0.04 -0.01 -0.18 -0.04 0.93 0.74 2crrA9 ILE 19 HD13 0.09 -0.04 -0.35 -0.04 0.88 0.54 2crrA9 LEU 20 H -0.07 0.60 -0.07 -0.55 8.37 8.29 2crrA9 LEU 20 HA -0.01 -0.01 0.30 -0.75 4.35 3.87 2crrA9 LEU 20 HB2 -0.25 0.16 0.06 -0.04 1.64 1.57 2crrA9 LEU 20 HB3 -0.28 -0.02 -0.06 -0.04 1.64 1.24 2crrA9 LEU 20 HG -0.25 -0.05 -0.05 -0.04 1.64 1.24 2crrA9 LEU 20 HD13 -0.90 -0.02 -0.08 -0.04 0.93 -0.11 2crrA9 LEU 20 HD23 -0.83 0.01 -0.03 -0.04 0.89 -0.01 2crrA9 SER 21 H -0.11 0.47 -0.38 -0.55 8.46 7.89 2crrA9 SER 21 HA -0.17 0.01 0.46 -0.75 4.49 4.04 2crrA9 SER 21 HB2 -0.12 -0.08 0.03 -0.04 3.95 3.75 2crrA9 SER 21 HB3 -0.09 0.15 0.15 -0.04 3.93 4.10 2crrA9 LYS 22 H -0.07 0.63 0.02 -0.55 8.42 8.44 2crrA9 LYS 22 HA -0.07 -0.04 0.35 -0.75 4.32 3.80 2crrA9 LYS 22 HB2 -0.03 0.16 0.23 -0.04 1.87 2.19 2crrA9 LYS 22 HB3 -0.03 -0.04 -0.06 -0.04 1.79 1.62 2crrA9 LYS 22 HG2 -0.04 -0.05 -0.02 -0.04 1.46 1.31 2crrA9 LYS 22 HG3 -0.04 0.03 -0.07 -0.04 1.46 1.34 2crrA9 LYS 22 HD2 -0.02 -0.04 -0.16 -0.04 1.69 1.43 2crrA9 LYS 22 HD3 -0.01 0.02 -0.07 -0.04 1.68 1.58 2crrA9 LYS 22 HE2 -0.02 -0.02 -0.08 -0.04 2.99 2.83 2crrA9 LYS 22 HE3 -0.02 -0.04 -0.11 -0.04 2.99 2.77 2crrA9 LEU 23 H -0.07 0.49 -0.28 -0.55 8.37 7.97 2crrA9 LEU 23 HA -0.04 0.01 0.36 -0.75 4.35 3.93 2crrA9 LEU 23 HB2 -0.08 0.09 0.03 -0.04 1.64 1.65 2crrA9 LEU 23 HB3 0.14 -0.04 -0.03 -0.04 1.64 1.66 2crrA9 LEU 23 HG 0.05 0.25 -0.06 -0.04 1.64 1.83 2crrA9 LEU 23 HD13 0.27 -0.03 -0.15 -0.04 0.93 0.98 2crrA9 LEU 23 HD23 0.06 -0.02 -0.10 -0.04 0.89 0.79 2crrA9 LEU 24 H -0.40 0.31 -0.15 -0.55 8.37 7.58 2crrA9 LEU 24 HA -0.57 0.08 0.31 -0.75 4.35 3.42 2crrA9 LEU 24 HB2 -0.30 0.05 0.14 -0.04 1.64 1.50 2crrA9 LEU 24 HB3 -0.31 -0.02 -0.07 -0.04 1.64 1.21 2crrA9 LEU 24 HG -1.03 0.07 0.07 -0.04 1.64 0.70 2crrA9 LEU 24 HD13 -0.21 -0.06 -0.06 -0.04 0.93 0.56 2crrA9 LEU 24 HD23 -0.70 0.04 -0.14 -0.04 0.89 0.05 2crrA9 ARG 25 H -0.18 0.48 -0.25 -0.55 8.46 7.96 2crrA9 ARG 25 HA -0.12 -0.07 0.24 -0.75 4.34 3.64 2crrA9 ARG 25 HB2 -0.09 0.25 0.06 -0.04 1.90 2.08 2crrA9 ARG 25 HB3 -0.07 -0.10 -0.06 -0.04 1.80 1.53 2crrA9 ARG 25 HG2 -0.09 -0.08 -0.00 -0.04 1.67 1.46 2crrA9 ARG 25 HG3 -0.11 0.28 0.01 -0.04 1.67 1.81 2crrA9 ARG 25 HD2 -0.07 -0.07 -0.12 -0.04 3.22 2.92 2crrA9 ARG 25 HD3 -0.06 0.02 -0.03 -0.04 3.22 3.11 2crrA9 GLU 26 H -0.11 0.31 -0.53 -0.55 8.60 7.72 2crrA9 GLU 26 HA -0.05 -0.02 0.37 -0.75 4.29 3.83 2crrA9 GLU 26 HB2 -0.05 0.29 0.13 -0.04 2.09 2.42 2crrA9 GLU 26 HB3 -0.02 -0.21 0.06 -0.04 1.99 1.79 2crrA9 GLU 26 HG2 -0.04 0.09 0.06 -0.04 2.34 2.41 2crrA9 GLU 26 HG3 -0.01 -0.03 0.05 -0.04 2.34 2.31 2crrA9 GLU 27 H -0.03 0.18 0.22 -0.55 8.60 8.42 2crrA9 GLU 27 HA -0.08 0.13 0.46 -0.75 4.29 4.05 2crrA9 GLU 27 HB2 -0.00 0.18 0.20 -0.04 2.09 2.43 2crrA9 GLU 27 HB3 0.02 -0.05 0.11 -0.04 1.99 2.02 2crrA9 GLU 27 HG2 0.09 -0.04 0.03 -0.04 2.34 2.38 2crrA9 GLU 27 HG3 0.06 0.02 0.10 -0.04 2.34 2.47 2crrA9 ASP 28 H 0.00 0.07 -0.23 -0.55 8.40 7.69 2crrA9 ASP 28 HA 0.06 0.10 0.39 -0.75 4.63 4.43 2crrA9 ASP 28 HB2 0.04 0.02 0.01 -0.04 2.71 2.74 2crrA9 ASP 28 HB3 0.07 -0.06 0.09 -0.04 2.70 2.76 2crrA9 ASN 29 H -0.05 0.51 -0.68 -0.55 8.53 7.76 2crrA9 ASN 29 HA 0.04 0.14 0.86 -0.75 4.76 5.04 2crrA9 ASN 29 HB2 -0.23 0.37 0.02 -0.04 2.88 3.00 2crrA9 ASN 29 HB3 -0.33 -0.14 0.06 -0.04 2.79 2.34 2crrA9 ASN 29 HD21 -0.11 -0.08 -0.44 -0.04 7.03 6.36 2crrA9 ASN 29 HD22 0.19 -0.08 -0.08 -0.04 7.74 7.73 2crrA9 LYS 30 H -0.13 0.36 -0.14 -0.55 8.42 7.97 2crrA9 LYS 30 HA -0.31 0.12 0.54 -0.75 4.32 3.91 2crrA9 LYS 30 HB2 -0.40 0.16 0.25 -0.04 1.87 1.84 2crrA9 LYS 30 HB3 -1.12 -0.13 0.05 -0.04 1.79 0.55 2crrA9 LYS 30 HG2 -0.19 0.34 -0.33 -0.04 1.46 1.24 2crrA9 LYS 30 HG3 -0.19 -0.11 0.03 -0.04 1.46 1.15 2crrA9 LYS 30 HD2 -0.31 -0.15 0.06 -0.04 1.69 1.25 2crrA9 LYS 30 HD3 -0.22 0.06 -0.04 -0.04 1.68 1.43 2crrA9 LYS 30 HE2 -0.11 -0.15 0.01 -0.04 2.99 2.71 2crrA9 LYS 30 HE3 -0.11 0.36 0.06 -0.04 2.99 3.26 2crrA9 TYR 31 H -0.04 0.22 -0.17 -0.55 8.29 7.75 2crrA9 TYR 31 HA 0.04 0.09 0.79 -0.75 4.56 4.73 2crrA9 TYR 31 HB2 0.05 0.02 -0.05 -0.04 3.06 3.05 2crrA9 TYR 31 HB3 0.05 0.11 -0.20 -0.04 2.98 2.90 2crrA9 TYR 31 HD2 0.03 0.04 -0.03 -0.04 7.15 7.14 2crrA9 TYR 31 HE2 0.01 -0.05 -0.02 -0.04 6.85 6.76 2crrA9 CYS 32 H 0.20 0.20 -0.04 -0.55 8.50 8.32 2crrA9 CYS 32 HA 0.15 0.29 0.38 -0.75 4.58 4.65 2crrA9 CYS 32 HB2 0.13 0.05 0.09 -0.04 2.97 3.20 2crrA9 CYS 32 HB3 0.13 -0.21 0.08 -0.04 2.97 2.94 2crrA9 ALA 33 H 0.13 0.15 0.25 -0.55 8.40 8.39 2crrA9 ALA 33 HA 0.15 0.31 0.66 -0.75 4.34 4.70 2crrA9 ALA 33 HB3 0.13 0.02 0.07 -0.04 1.41 1.59 2crrA9 ASP 34 H 0.15 -0.25 -0.36 -0.55 8.40 7.39 2crrA9 ASP 34 HA 0.29 0.38 0.87 -0.75 4.63 5.41 2crrA9 ASP 34 HB2 0.18 -0.30 0.10 -0.04 2.71 2.65 2crrA9 ASP 34 HB3 0.33 0.10 -0.04 -0.04 2.70 3.05 2crrA9 CYS 35 H 0.15 -0.05 0.08 -0.55 8.50 8.13 2crrA9 CYS 35 HA 0.10 0.31 0.50 -0.75 4.58 4.74 2crrA9 CYS 35 HB2 0.06 0.14 0.11 -0.04 2.97 3.24 2crrA9 CYS 35 HB3 0.10 -0.02 0.06 -0.04 2.97 3.07 2crrA9 GLU 36 H 0.14 -0.15 -0.64 -0.55 8.60 7.40 2crrA9 GLU 36 HA 0.17 0.30 0.13 -0.75 4.29 4.13 2crrA9 GLU 36 HB2 0.03 0.08 -0.35 -0.04 2.09 1.82 2crrA9 GLU 36 HB3 -0.02 -0.00 0.13 -0.04 1.99 2.06 2crrA9 GLU 36 HG2 0.13 -0.02 -0.28 -0.04 2.34 2.13 2crrA9 GLU 36 HG3 0.08 -0.01 -0.15 -0.04 2.34 2.22 2crrA9 ALA 37 H 0.12 -0.24 -0.29 -0.55 8.40 7.44 2crrA9 ALA 37 HA 0.06 0.24 0.39 -0.75 4.34 4.28 2crrA9 ALA 37 HB3 0.08 -0.02 -0.00 -0.04 1.41 1.43 2crrA9 LYS 38 H 0.10 0.11 0.11 -0.55 8.42 8.19 2crrA9 LYS 38 HA 0.31 0.28 0.84 -0.75 4.32 5.00 2crrA9 LYS 38 HB2 0.11 -0.00 0.14 -0.04 1.87 2.07 2crrA9 LYS 38 HB3 0.09 -0.04 0.21 -0.04 1.79 2.01 2crrA9 LYS 38 HG2 0.11 0.00 -0.02 -0.04 1.46 1.51 2crrA9 LYS 38 HG3 0.29 0.10 0.06 -0.04 1.46 1.86 2crrA9 LYS 38 HD2 0.10 0.02 0.02 -0.04 1.69 1.79 2crrA9 LYS 38 HD3 0.07 -0.05 0.04 -0.04 1.68 1.69 2crrA9 LYS 38 HE2 0.12 0.06 0.01 -0.04 2.99 3.13 2crrA9 LYS 38 HE3 0.07 -0.01 0.01 -0.04 2.99 3.02 2crrA9 GLY 39 H 0.09 0.47 0.17 -0.55 8.43 8.61 2crrA9 GLY 39 HA2 0.02 0.13 0.33 -0.51 4.01 3.97 2crrA9 GLY 39 HA3 0.07 0.14 0.93 -0.51 4.01 4.64 2crrA9 PRO 40 HA 0.16 -0.15 -0.19 -0.51 4.44 3.75 2crrA9 PRO 40 HB2 0.17 0.07 -0.28 -0.04 2.28 2.20 2crrA9 PRO 40 HB3 0.13 -0.16 -0.64 -0.04 2.02 1.32 2crrA9 PRO 40 HG2 -0.09 0.17 -0.21 -0.04 2.03 1.86 2crrA9 PRO 40 HG3 -0.04 0.05 -0.90 -0.04 2.03 1.11 2crrA9 PRO 40 HD2 -0.06 0.16 0.07 -0.04 3.68 3.81 2crrA9 PRO 40 HD3 0.03 0.10 0.01 -0.04 3.65 3.74 2crrA9 ARG 41 H 0.09 0.02 -1.34 -0.55 8.46 6.68 2crrA9 ARG 41 HA -0.01 0.04 0.22 -0.75 4.34 3.83 2crrA9 ARG 41 HB2 0.14 0.03 0.10 -0.04 1.90 2.13 2crrA9 ARG 41 HB3 -0.16 -0.12 0.03 -0.04 1.80 1.51 2crrA9 ARG 41 HG2 -0.02 0.04 -0.01 -0.04 1.67 1.65 2crrA9 ARG 41 HG3 -0.01 -0.01 0.03 -0.04 1.67 1.64 2crrA9 ARG 41 HD2 -0.14 -0.12 -0.00 -0.04 3.22 2.91 2crrA9 ARG 41 HD3 -0.11 0.05 -0.01 -0.04 3.22 3.11 2crrA9 TRP 42 H 0.41 -0.05 -0.09 -0.55 7.97 7.69 2crrA9 TRP 42 HA 0.13 -0.15 0.35 -0.75 4.62 4.20 2crrA9 TRP 42 HB2 0.05 0.21 -0.18 -0.04 3.23 3.27 2crrA9 TRP 42 HB3 0.06 -0.06 -0.09 -0.04 3.23 3.10 2crrA9 TRP 42 HD1 0.05 0.03 -0.01 -0.04 7.22 7.24 2crrA9 TRP 42 HE1 0.04 0.03 0.02 -0.04 10.20 10.24 2crrA9 TRP 42 HE3 0.08 0.04 -0.30 -0.04 7.59 7.37 2crrA9 TRP 42 HZ2 0.04 0.04 0.00 -0.04 7.44 7.48 2crrA9 TRP 42 HZ3 0.06 -0.01 -0.05 -0.04 7.13 7.08 2crrA9 TRP 42 HH2 0.04 0.06 -0.01 -0.04 7.19 7.24 2crrA9 ALA 43 H 0.38 0.27 0.22 -0.55 8.40 8.72 2crrA9 ALA 43 HA 0.08 -0.11 0.87 -0.75 4.34 4.42 2crrA9 ALA 43 HB3 -0.07 0.09 -0.12 -0.04 1.41 1.26 2crrA9 SER 44 H -0.09 0.53 0.23 -0.55 8.46 8.58 2crrA9 SER 44 HA 0.03 0.24 0.89 -0.75 4.49 4.90 2crrA9 SER 44 HB2 -0.39 -0.01 0.03 -0.04 3.95 3.55 2crrA9 SER 44 HB3 -0.23 -0.06 0.22 -0.04 3.93 3.82 2crrA9 TRP 45 H 0.35 0.40 0.09 -0.55 7.97 8.26 2crrA9 TRP 45 HA 0.01 0.04 0.28 -0.75 4.62 4.20 2crrA9 TRP 45 HB2 -0.23 0.03 0.01 -0.04 3.23 2.99 2crrA9 TRP 45 HB3 -0.64 0.05 0.08 -0.04 3.23 2.68 2crrA9 TRP 45 HD1 -0.27 0.08 0.15 -0.04 7.22 7.14 2crrA9 TRP 45 HE1 -0.18 0.02 -0.03 -0.04 10.20 9.97 2crrA9 TRP 45 HE3 -0.14 0.00 -0.16 -0.04 7.59 7.25 2crrA9 TRP 45 HZ2 -0.12 0.01 -0.03 -0.04 7.44 7.26 2crrA9 TRP 45 HZ3 -0.09 0.00 -0.06 -0.04 7.13 6.95 2crrA9 TRP 45 HH2 -0.09 0.01 -0.04 -0.04 7.19 7.04 2crrA9 ASN 46 H -1.32 0.08 -0.29 -0.55 8.53 6.46 2crrA9 ASN 46 HA -1.18 0.07 0.30 -0.75 4.76 3.19 2crrA9 ASN 46 HB2 -1.10 0.00 0.07 -0.04 2.88 1.81 2crrA9 ASN 46 HB3 -0.53 -0.23 0.05 -0.04 2.79 2.04 2crrA9 ASN 46 HD21 -0.29 0.15 -0.07 -0.04 7.03 6.78 2crrA9 ASN 46 HD22 -0.64 -0.11 -0.01 -0.04 7.74 6.94 2crrA9 ILE 47 H -0.26 0.16 -0.32 -0.55 8.25 7.28 2crrA9 ILE 47 HA -0.04 0.22 0.79 -0.75 4.18 4.40 2crrA9 ILE 47 HB -0.14 -0.14 0.10 -0.04 1.89 1.66 2crrA9 ILE 47 HG12 -0.05 0.14 -0.05 -0.04 1.49 1.49 2crrA9 ILE 47 HG13 -0.20 -0.11 -0.11 -0.04 1.21 0.75 2crrA9 ILE 47 HG23 0.11 0.01 -0.19 -0.04 0.93 0.82 2crrA9 ILE 47 HD13 -0.55 -0.03 -0.06 -0.04 0.88 0.20 2crrA9 GLY 48 H -0.08 0.47 0.16 -0.55 8.43 8.44 2crrA9 GLY 48 HA2 0.01 -0.05 0.21 -0.51 4.01 3.67 2crrA9 GLY 48 HA3 0.04 0.24 0.87 -0.51 4.01 4.65 2crrA9 VAL 49 H -0.11 0.09 0.10 -0.55 8.24 7.77 2crrA9 VAL 49 HA -0.04 0.17 0.68 -0.75 4.13 4.19 2crrA9 VAL 49 HB 0.06 0.02 -0.03 -0.04 2.12 2.13 2crrA9 VAL 49 HG13 0.10 0.03 -0.53 -0.04 0.97 0.53 2crrA9 VAL 49 HG23 -0.09 -0.04 -0.18 -0.04 0.95 0.60 2crrA9 PHE 50 H 0.21 0.20 0.13 -0.55 8.34 8.32 2crrA9 PHE 50 HA 0.08 0.11 1.05 -0.75 4.62 5.10 2crrA9 PHE 50 HB2 0.04 -0.04 0.14 -0.04 3.15 3.25 2crrA9 PHE 50 HB3 0.05 0.44 0.01 -0.04 3.06 3.51 2crrA9 PHE 50 HD2 0.02 0.16 -0.02 -0.04 7.28 7.40 2crrA9 PHE 50 HE2 -0.06 -0.03 -0.08 -0.04 7.38 7.16 2crrA9 PHE 50 HZ -0.06 -0.03 -0.04 -0.04 7.32 7.15 2crrA9 ILE 51 H 0.15 0.36 0.20 -0.55 8.25 8.42 2crrA9 ILE 51 HA 0.11 -0.06 0.95 -0.75 4.18 4.43 2crrA9 ILE 51 HB -0.01 -0.19 0.01 -0.04 1.89 1.67 2crrA9 ILE 51 HG12 -0.11 -0.02 -0.13 -0.04 1.49 1.20 2crrA9 ILE 51 HG13 0.03 0.09 -0.33 -0.04 1.21 0.96 2crrA9 ILE 51 HG23 -0.07 0.03 -0.25 -0.04 0.93 0.60 2crrA9 ILE 51 HD13 -0.52 -0.02 -0.21 -0.04 0.88 0.09 2crrA9 CYS 52 H 0.08 -0.07 0.08 -0.55 8.50 8.04 2crrA9 CYS 52 HA 0.18 0.35 0.46 -0.75 4.58 4.82 2crrA9 CYS 52 HB2 0.07 -0.00 0.12 -0.04 2.97 3.11 2crrA9 CYS 52 HB3 0.10 0.05 -0.05 -0.04 2.97 3.04 2crrA9 ILE 53 H 0.00 0.23 0.13 -0.55 8.25 8.06 2crrA9 ILE 53 HA -0.76 0.14 0.45 -0.75 4.18 3.26 2crrA9 ILE 53 HB -0.20 0.05 0.11 -0.04 1.89 1.82 2crrA9 ILE 53 HG12 -0.17 0.05 -0.04 -0.04 1.49 1.29 2crrA9 ILE 53 HG13 -0.36 -0.01 -0.15 -0.04 1.21 0.65 2crrA9 ILE 53 HG23 -0.04 0.01 0.06 -0.04 0.93 0.92 2crrA9 ILE 53 HD13 -0.78 0.01 0.00 -0.04 0.88 0.07 2crrA9 ARG 54 H -0.06 0.07 -0.04 -0.55 8.46 7.88 2crrA9 ARG 54 HA -0.08 0.15 0.35 -0.75 4.34 4.01 2crrA9 ARG 54 HB2 -0.02 0.08 0.11 -0.04 1.90 2.03 2crrA9 ARG 54 HB3 -0.00 -0.15 0.11 -0.04 1.80 1.71 2crrA9 ARG 54 HG2 -0.03 0.04 -0.03 -0.04 1.67 1.61 2crrA9 ARG 54 HG3 -0.00 0.07 0.00 -0.04 1.67 1.70 2crrA9 ARG 54 HD2 0.00 0.03 -0.58 -0.04 3.22 2.63 2crrA9 ARG 54 HD3 0.01 -0.01 -0.14 -0.04 3.22 3.03 2crrA9 CYS 55 H -0.01 0.03 -0.17 -0.55 8.50 7.81 2crrA9 CYS 55 HA 0.03 0.10 0.27 -0.75 4.58 4.22 2crrA9 CYS 55 HB2 0.03 -0.07 -0.01 -0.04 2.97 2.88 2crrA9 CYS 55 HB3 0.10 0.11 -0.09 -0.04 2.97 3.05 2crrA9 ALA 56 H -0.09 0.25 -0.52 -0.55 8.40 7.49 2crrA9 ALA 56 HA -0.13 -0.03 0.21 -0.75 4.34 3.63 2crrA9 ALA 56 HB3 -0.27 0.03 -0.02 -0.04 1.41 1.11 2crrA9 GLY 57 H -0.14 0.47 -0.43 -0.55 8.43 7.78 2crrA9 GLY 57 HA2 -0.10 -0.00 0.36 -0.51 4.01 3.76 2crrA9 GLY 57 HA3 -0.10 0.07 0.29 -0.51 4.01 3.77 2crrA9 ILE 58 H -0.03 0.45 -0.17 -0.55 8.25 7.95 2crrA9 ILE 58 HA -0.07 0.04 0.44 -0.75 4.18 3.84 2crrA9 ILE 58 HB -0.02 0.04 0.06 -0.04 1.89 1.93 2crrA9 ILE 58 HG12 -0.06 -0.03 -0.00 -0.04 1.49 1.36 2crrA9 ILE 58 HG13 -0.04 0.03 0.04 -0.04 1.21 1.20 2crrA9 ILE 58 HG23 -0.11 -0.02 0.03 -0.04 0.93 0.79 2crrA9 ILE 58 HD13 0.01 -0.05 -0.16 -0.04 0.88 0.64 2crrA9 HIS 59 H 0.11 0.37 -0.20 -0.55 8.41 8.14 2crrA9 HIS 59 HA -0.14 0.05 0.28 -0.75 4.63 4.06 2crrA9 HIS 59 HB2 -0.11 0.15 0.07 -0.04 3.26 3.34 2crrA9 HIS 59 HB3 -0.14 -0.06 -0.20 -0.04 3.20 2.76 2crrA9 HIS 59 HD2 -0.13 0.01 -0.27 -0.04 6.97 6.54 2crrA9 HIS 59 HE1 -0.74 0.07 -0.10 -0.04 7.75 6.95 2crrA9 ARG 60 H 0.01 0.42 -0.25 -0.55 8.46 8.09 2crrA9 ARG 60 HA -0.01 -0.01 0.28 -0.75 4.34 3.85 2crrA9 ARG 60 HB2 -0.03 0.12 0.05 -0.04 1.90 2.00 2crrA9 ARG 60 HB3 -0.01 -0.03 0.04 -0.04 1.80 1.76 2crrA9 ARG 60 HG2 -0.00 -0.15 0.02 -0.04 1.67 1.50 2crrA9 ARG 60 HG3 -0.04 0.24 0.10 -0.04 1.67 1.93 2crrA9 ARG 60 HD2 -0.01 0.01 -0.01 -0.04 3.22 3.16 2crrA9 ARG 60 HD3 -0.05 -0.07 -0.09 -0.04 3.22 2.97 2crrA9 ASN 61 H -0.04 0.29 -0.32 -0.55 8.53 7.91 2crrA9 ASN 61 HA -0.03 -0.02 0.33 -0.75 4.76 4.29 2crrA9 ASN 61 HB2 -0.07 0.22 0.18 -0.04 2.88 3.17 2crrA9 ASN 61 HB3 -0.05 -0.03 0.00 -0.04 2.79 2.66 2crrA9 ASN 61 HD21 -0.08 -0.02 0.04 -0.04 7.03 6.93 2crrA9 ASN 61 HD22 -0.06 -0.07 -0.03 -0.04 7.74 7.53 2crrA9 LEU 62 H -0.09 0.33 -0.19 -0.55 8.37 7.88 2crrA9 LEU 62 HA -0.07 -0.05 0.35 -0.75 4.35 3.83 2crrA9 LEU 62 HB2 -0.17 0.08 0.11 -0.04 1.64 1.61 2crrA9 LEU 62 HB3 -0.18 -0.05 0.05 -0.04 1.64 1.42 2crrA9 LEU 62 HG -0.20 0.13 0.15 -0.04 1.64 1.69 2crrA9 LEU 62 HD13 -0.37 -0.04 -0.08 -0.04 0.93 0.40 2crrA9 LEU 62 HD23 -0.13 -0.02 0.03 -0.04 0.89 0.72 2crrA9 GLY 63 H -0.08 0.29 -0.32 -0.55 8.43 7.77 2crrA9 GLY 63 HA2 0.06 0.04 0.42 -0.51 4.01 4.01 2crrA9 GLY 63 HA3 0.16 0.15 0.94 -0.51 4.01 4.75 2crrA9 VAL 64 H 0.07 0.16 0.19 -0.55 8.24 8.10 2crrA9 VAL 64 HA -0.01 0.20 0.36 -0.75 4.13 3.93 2crrA9 VAL 64 HB 0.05 0.01 0.03 -0.04 2.12 2.17 2crrA9 VAL 64 HG13 0.04 0.00 0.12 -0.04 0.97 1.09 2crrA9 VAL 64 HG23 0.08 -0.04 -0.02 -0.04 0.95 0.93 2crrA9 HIS 65 H 0.29 -0.04 -0.56 -0.55 8.41 7.56 2crrA9 HIS 65 HA -0.05 0.05 0.36 -0.75 4.63 4.24 2crrA9 HIS 65 HB2 -0.03 0.03 -0.00 -0.04 3.26 3.22 2crrA9 HIS 65 HB3 -0.03 -0.06 0.03 -0.04 3.20 3.10 2crrA9 HIS 65 HD2 -0.04 0.02 -0.11 -0.04 6.97 6.79 2crrA9 HIS 65 HE1 -0.03 0.27 0.24 -0.04 7.75 8.18 2crrA9 ILE 66 H -0.92 0.22 -0.17 -0.55 8.25 6.83 2crrA9 ILE 66 HA -0.29 0.10 0.52 -0.75 4.18 3.75 2crrA9 ILE 66 HB -0.45 -0.00 -0.04 -0.04 1.89 1.35 2crrA9 ILE 66 HG12 -0.22 0.06 -0.02 -0.04 1.49 1.27 2crrA9 ILE 66 HG13 -0.98 -0.09 -0.09 -0.04 1.21 0.01 2crrA9 ILE 66 HG23 -0.20 -0.02 -0.23 -0.04 0.93 0.44 2crrA9 ILE 66 HD13 -0.13 0.04 -0.01 -0.04 0.88 0.74 2crrA9 SER 67 H -0.24 0.57 0.01 -0.55 8.46 8.25 2crrA9 SER 67 HA -0.24 0.15 0.61 -0.75 4.49 4.25 2crrA9 SER 67 HB2 -0.13 0.08 -0.12 -0.04 3.95 3.73 2crrA9 SER 67 HB3 -0.15 0.05 -0.13 -0.04 3.93 3.66 2crrA9 ARG 68 H -0.28 0.08 -0.03 -0.55 8.46 7.67 2crrA9 ARG 68 HA -0.00 0.17 0.84 -0.75 4.34 4.60 2crrA9 ARG 68 HB2 -0.36 -0.10 0.11 -0.04 1.90 1.50 2crrA9 ARG 68 HB3 0.30 0.02 0.01 -0.04 1.80 2.09 2crrA9 ARG 68 HG2 -0.01 0.04 -0.05 -0.04 1.67 1.62 2crrA9 ARG 68 HG3 -0.17 0.18 -0.20 -0.04 1.67 1.43 2crrA9 ARG 68 HD2 0.46 -0.07 -0.03 -0.04 3.22 3.54 2crrA9 ARG 68 HD3 0.15 -0.05 -0.00 -0.04 3.22 3.28 2crrA9 VAL 69 H 0.04 0.19 -0.05 -0.55 8.24 7.86 2crrA9 VAL 69 HA 0.09 0.03 0.49 -0.75 4.13 3.99 2crrA9 VAL 69 HB 0.05 0.03 0.02 -0.04 2.12 2.17 2crrA9 VAL 69 HG13 0.09 -0.02 -0.19 -0.04 0.97 0.82 2crrA9 VAL 69 HG23 -0.02 -0.04 -0.06 -0.04 0.95 0.79 2crrA9 LYS 70 H 0.32 0.29 0.20 -0.55 8.42 8.67 2crrA9 LYS 70 HA 0.32 -0.01 0.53 -0.75 4.32 4.41 2crrA9 LYS 70 HB2 0.01 -0.04 0.06 -0.04 1.87 1.87 2crrA9 LYS 70 HB3 0.12 0.11 -0.32 -0.04 1.79 1.66 2crrA9 LYS 70 HG2 0.19 -0.05 0.14 -0.04 1.46 1.71 2crrA9 LYS 70 HG3 -0.00 0.23 -0.13 -0.04 1.46 1.52 2crrA9 LYS 70 HD2 -0.60 0.01 -0.06 -0.04 1.69 1.00 2crrA9 LYS 70 HD3 -1.58 -0.08 -0.01 -0.04 1.68 -0.03 2crrA9 LYS 70 HE2 -0.42 -0.05 -0.05 -0.04 2.99 2.42 2crrA9 LYS 70 HE3 -0.99 -0.00 -0.02 -0.04 2.99 1.94 2crrA9 SER 71 H 0.23 0.11 0.08 -0.55 8.46 8.34 2crrA9 SER 71 HA -0.66 0.02 0.37 -0.75 4.49 3.46 2crrA9 SER 71 HB2 -0.60 0.10 0.11 -0.04 3.95 3.52 2crrA9 SER 71 HB3 -0.23 -0.19 -0.07 -0.04 3.93 3.40 2crrA9 VAL 72 H -0.35 0.01 0.12 -0.55 8.24 7.47 2crrA9 VAL 72 HA -0.24 0.25 0.66 -0.75 4.13 4.04 2crrA9 VAL 72 HB -0.23 -0.08 -0.02 -0.04 2.12 1.74 2crrA9 VAL 72 HG13 -0.48 0.03 -0.06 -0.04 0.97 0.41 2crrA9 VAL 72 HG23 0.00 -0.05 -0.15 -0.04 0.95 0.71 2crrA9 ASN 73 H -0.23 -0.12 0.07 -0.55 8.53 7.70 2crrA9 ASN 73 HA -0.14 0.27 0.85 -0.75 4.76 4.99 2crrA9 ASN 73 HB2 -0.11 0.05 0.02 -0.04 2.88 2.81 2crrA9 ASN 73 HB3 -0.16 -0.01 0.03 -0.04 2.79 2.61 2crrA9 ASN 73 HD21 -0.07 0.03 -0.16 -0.04 7.03 6.80 2crrA9 ASN 73 HD22 -0.07 0.00 -0.09 -0.04 7.74 7.54 2crrA9 LEU 74 H -0.18 -0.06 0.08 -0.55 8.37 7.67 2crrA9 LEU 74 HA -0.04 0.09 0.32 -0.75 4.35 3.96 2crrA9 LEU 74 HB2 -0.17 -0.09 0.02 -0.04 1.64 1.37 2crrA9 LEU 74 HB3 -0.04 0.07 0.06 -0.04 1.64 1.69 2crrA9 LEU 74 HG -0.24 -0.13 0.13 -0.04 1.64 1.35 2crrA9 LEU 74 HD13 -0.10 0.01 0.03 -0.04 0.93 0.83 2crrA9 LEU 74 HD23 -0.05 0.03 0.03 -0.04 0.89 0.85 2crrA9 ASP 75 H 0.03 -0.15 -0.79 -0.55 8.40 6.94 2crrA9 ASP 75 HA 0.04 0.13 0.66 -0.75 4.63 4.71 2crrA9 ASP 75 HB2 0.09 -0.26 -0.09 -0.04 2.71 2.41 2crrA9 ASP 75 HB3 0.27 0.25 -0.28 -0.04 2.70 2.90 2crrA9 GLN 76 H -0.00 0.09 0.10 -0.55 8.47 8.12 2crrA9 GLN 76 HA 0.15 0.13 0.70 -0.75 4.36 4.59 2crrA9 GLN 76 HB2 0.01 0.02 0.07 -0.04 2.15 2.21 2crrA9 GLN 76 HB3 -0.05 -0.02 0.11 -0.04 2.02 2.02 2crrA9 GLN 76 HG2 -0.00 0.03 -0.16 -0.04 2.40 2.23 2crrA9 GLN 76 HG3 0.05 -0.01 0.08 -0.04 2.39 2.47 2crrA9 GLN 76 HE21 -0.03 -0.01 -0.05 -0.04 6.97 6.83 2crrA9 GLN 76 HE22 -0.01 -0.00 -0.01 -0.04 7.69 7.62 2crrA9 TRP 77 H 0.30 0.15 0.19 -0.55 7.97 8.06 2crrA9 TRP 77 HA -0.21 0.23 0.89 -0.75 4.62 4.76 2crrA9 TRP 77 HB2 -0.06 -0.03 0.00 -0.04 3.23 3.10 2crrA9 TRP 77 HB3 -0.15 -0.10 0.02 -0.04 3.23 2.96 2crrA9 TRP 77 HD1 -0.09 0.05 -0.70 -0.04 7.22 6.43 2crrA9 TRP 77 HE1 -0.09 0.39 -0.06 -0.04 10.20 10.40 2crrA9 TRP 77 HE3 -0.08 -0.10 -0.13 -0.04 7.59 7.25 2crrA9 TRP 77 HZ2 0.02 0.20 -0.07 -0.04 7.44 7.55 2crrA9 TRP 77 HZ3 0.04 0.02 -0.09 -0.04 7.13 7.06 2crrA9 TRP 77 HH2 0.03 -0.06 -0.10 -0.04 7.19 7.02 2crrA9 THR 78 H -0.05 0.21 0.15 -0.55 8.28 8.04 2crrA9 THR 78 HA -0.15 0.22 0.94 -0.75 4.39 4.65 2crrA9 THR 78 HB -0.08 0.00 0.09 -0.04 4.32 4.29 2crrA9 THR 78 HG23 -0.10 0.10 -0.25 -0.04 1.22 0.93 2crrA9 ALA 79 H -0.51 0.25 0.16 -0.55 8.40 7.75 2crrA9 ALA 79 HA -0.46 0.04 0.34 -0.75 4.34 3.51 2crrA9 ALA 79 HB3 0.16 0.06 0.10 -0.04 1.41 1.69 2crrA9 GLU 80 H -0.07 0.03 -0.39 -0.55 8.60 7.63 2crrA9 GLU 80 HA 0.01 0.10 0.37 -0.75 4.29 4.02 2crrA9 GLU 80 HB2 -0.01 0.02 0.07 -0.04 2.09 2.13 2crrA9 GLU 80 HB3 -0.04 -0.08 0.07 -0.04 1.99 1.89 2crrA9 GLU 80 HG2 0.03 0.05 -0.29 -0.04 2.34 2.08 2crrA9 GLU 80 HG3 0.02 0.03 -0.00 -0.04 2.34 2.35 2crrA9 GLN 81 H -0.07 0.09 -0.04 -0.55 8.47 7.91 2crrA9 GLN 81 HA 0.10 0.11 0.41 -0.75 4.36 4.22 2crrA9 GLN 81 HB2 -0.07 -0.10 0.12 -0.04 2.15 2.07 2crrA9 GLN 81 HB3 -0.11 0.04 0.05 -0.04 2.02 1.96 2crrA9 GLN 81 HG2 -0.17 -0.09 0.09 -0.04 2.40 2.19 2crrA9 GLN 81 HG3 -0.48 -0.03 0.08 -0.04 2.39 1.92 2crrA9 GLN 81 HE21 -0.86 -0.02 -0.00 -0.04 6.97 6.05 2crrA9 GLN 81 HE22 -1.07 0.06 -0.02 -0.04 7.69 6.61 2crrA9 ILE 82 H 0.02 0.45 -0.28 -0.55 8.25 7.90 2crrA9 ILE 82 HA 0.22 -0.01 0.29 -0.75 4.18 3.92 2crrA9 ILE 82 HB 0.01 0.24 0.15 -0.04 1.89 2.24 2crrA9 ILE 82 HG12 -0.16 0.06 -0.40 -0.04 1.49 0.95 2crrA9 ILE 82 HG13 -0.08 -0.10 -0.11 -0.04 1.21 0.87 2crrA9 ILE 82 HG23 0.08 -0.00 -0.20 -0.04 0.93 0.77 2crrA9 ILE 82 HD13 0.14 -0.00 -0.11 -0.04 0.88 0.86 2crrA9 GLN 83 H 0.06 0.50 -0.10 -0.55 8.47 8.37 2crrA9 GLN 83 HA 0.07 -0.03 0.31 -0.75 4.36 3.96 2crrA9 GLN 83 HB2 0.05 0.04 0.15 -0.04 2.15 2.35 2crrA9 GLN 83 HB3 0.06 0.07 0.06 -0.04 2.02 2.17 2crrA9 GLN 83 HG2 0.04 -0.01 0.01 -0.04 2.40 2.40 2crrA9 GLN 83 HG3 0.05 0.01 -0.05 -0.04 2.39 2.37 2crrA9 GLN 83 HE21 0.04 -0.00 0.01 -0.04 6.97 6.98 2crrA9 GLN 83 HE22 0.04 -0.01 -0.01 -0.04 7.69 7.68 2crrA9 CYS 84 H 0.10 0.26 -0.37 -0.55 8.50 7.94 2crrA9 CYS 84 HA 0.09 0.00 0.36 -0.75 4.58 4.27 2crrA9 CYS 84 HB2 0.18 0.18 0.19 -0.04 2.97 3.48 2crrA9 CYS 84 HB3 0.12 0.08 -0.01 -0.04 2.97 3.11 2crrA9 MET 85 H 0.18 0.35 -0.04 -0.55 8.47 8.41 2crrA9 MET 85 HA 0.07 -0.09 0.31 -0.75 4.52 4.07 2crrA9 MET 85 HB2 0.14 0.22 0.14 -0.04 2.15 2.61 2crrA9 MET 85 HB3 0.10 -0.04 -0.07 -0.04 2.03 1.97 2crrA9 MET 85 HG2 0.42 0.08 0.03 -0.04 2.63 3.12 2crrA9 MET 85 HG3 0.13 -0.06 -0.03 -0.04 2.56 2.56 2crrA9 MET 85 HE3 -0.84 0.00 -0.23 -0.04 2.10 0.99 2crrA9 GLN 86 H 0.10 0.27 -0.25 -0.55 8.47 8.04 2crrA9 GLN 86 HA 0.10 -0.04 0.34 -0.75 4.36 4.01 2crrA9 GLN 86 HB2 0.07 0.11 0.09 -0.04 2.15 2.37 2crrA9 GLN 86 HB3 0.06 -0.03 -0.03 -0.04 2.02 1.99 2crrA9 GLN 86 HG2 0.06 -0.04 -0.05 -0.04 2.40 2.32 2crrA9 GLN 86 HG3 0.09 -0.05 -0.06 -0.04 2.39 2.33 2crrA9 GLN 86 HE21 0.08 -0.03 -0.17 -0.04 6.97 6.81 2crrA9 GLN 86 HE22 0.08 -0.09 -0.17 -0.04 7.69 7.47 2crrA9 ASP 87 H 0.07 0.55 0.02 -0.55 8.40 8.50 2crrA9 ASP 87 HA 0.05 -0.09 0.35 -0.75 4.63 4.19 2crrA9 ASP 87 HB2 0.07 0.10 0.26 -0.04 2.71 3.10 2crrA9 ASP 87 HB3 0.05 -0.03 -0.00 -0.04 2.70 2.68 2crrA9 MET 88 H 0.07 0.54 -0.15 -0.55 8.47 8.39 2crrA9 MET 88 HA 0.07 0.02 0.72 -0.75 4.52 4.58 2crrA9 MET 88 HB2 0.08 -0.04 0.15 -0.04 2.15 2.29 2crrA9 MET 88 HB3 0.07 -0.11 0.34 -0.04 2.03 2.30 2crrA9 MET 88 HG2 0.13 0.03 -0.09 -0.04 2.63 2.66 2crrA9 MET 88 HG3 0.13 0.06 -0.16 -0.04 2.56 2.55 2crrA9 MET 88 HE3 0.21 -0.04 -0.12 -0.04 2.10 2.12 2crrA9 GLY 89 H 0.07 0.20 0.29 -0.55 8.43 8.44 2crrA9 GLY 89 HA2 0.12 -0.06 0.46 -0.51 4.01 4.02 2crrA9 GLY 89 HA3 0.12 0.01 0.43 -0.51 4.01 4.05 2crrA9 ASN 90 H 0.19 0.13 0.18 -0.55 8.53 8.48 2crrA9 ASN 90 HA 0.14 0.01 0.46 -0.75 4.76 4.61 2crrA9 ASN 90 HB2 0.14 0.06 0.14 -0.04 2.88 3.17 2crrA9 ASN 90 HB3 0.14 0.05 0.13 -0.04 2.79 3.07 2crrA9 ASN 90 HD21 0.17 0.13 0.10 -0.04 7.03 7.39 2crrA9 ASN 90 HD22 0.25 0.01 0.17 -0.04 7.74 8.13 2crrA9 THR 91 H 0.10 0.06 -0.06 -0.55 8.28 7.84 2crrA9 THR 91 HA 0.07 0.03 0.35 -0.75 4.39 4.09 2crrA9 THR 91 HB 0.06 0.07 0.12 -0.04 4.32 4.53 2crrA9 THR 91 HG23 0.04 0.01 -0.06 -0.04 1.22 1.17 2crrA9 LYS 92 H 0.07 0.33 -0.12 -0.55 8.42 8.15 2crrA9 LYS 92 HA 0.03 0.00 0.43 -0.75 4.32 4.03 2crrA9 LYS 92 HB2 0.07 0.37 0.21 -0.04 1.87 2.49 2crrA9 LYS 92 HB3 0.04 -0.07 -0.01 -0.04 1.79 1.71 2crrA9 LYS 92 HG2 0.02 -0.07 0.04 -0.04 1.46 1.41 2crrA9 LYS 92 HG3 0.04 -0.10 0.09 -0.04 1.46 1.45 2crrA9 LYS 92 HD2 0.05 0.31 0.35 -0.04 1.69 2.36 2crrA9 LYS 92 HD3 0.03 -0.12 0.08 -0.04 1.68 1.64 2crrA9 LYS 92 HE2 0.04 -0.11 0.08 -0.04 2.99 2.96 2crrA9 LYS 92 HE3 0.04 0.21 0.18 -0.04 2.99 3.37 2crrA9 ALA 93 H 0.13 0.56 -0.15 -0.55 8.40 8.39 2crrA9 ALA 93 HA 0.34 -0.03 0.33 -0.75 4.34 4.22 2crrA9 ALA 93 HB3 0.22 0.02 0.05 -0.04 1.41 1.66 2crrA9 ARG 94 H 0.11 0.74 -0.36 -0.55 8.46 8.40 2crrA9 ARG 94 HA 0.09 -0.08 0.54 -0.75 4.34 4.14 2crrA9 ARG 94 HB2 0.09 -0.05 0.11 -0.04 1.90 2.00 2crrA9 ARG 94 HB3 0.07 0.22 0.16 -0.04 1.80 2.20 2crrA9 ARG 94 HG2 0.03 0.08 -0.29 -0.04 1.67 1.45 2crrA9 ARG 94 HG3 0.04 -0.04 0.06 -0.04 1.67 1.69 2crrA9 ARG 94 HD2 0.06 -0.04 0.01 -0.04 3.22 3.20 2crrA9 ARG 94 HD3 0.04 0.02 -0.02 -0.04 3.22 3.22 2crrA9 LEU 95 H 0.04 0.42 0.03 -0.55 8.37 8.31 2crrA9 LEU 95 HA -0.01 0.06 0.38 -0.75 4.35 4.03 2crrA9 LEU 95 HB2 -0.01 0.04 0.10 -0.04 1.64 1.73 2crrA9 LEU 95 HB3 -0.02 -0.07 0.15 -0.04 1.64 1.66 2crrA9 LEU 95 HG 0.03 0.26 0.15 -0.04 1.64 2.03 2crrA9 LEU 95 HD13 0.01 -0.04 -0.05 -0.04 0.93 0.81 2crrA9 LEU 95 HD23 0.01 -0.02 0.00 -0.04 0.89 0.85 2crrA9 LEU 96 H -0.01 0.20 -0.86 -0.55 8.37 7.16 2crrA9 LEU 96 HA -0.23 0.15 0.96 -0.75 4.35 4.47 2crrA9 LEU 96 HB2 -0.13 0.05 -0.12 -0.04 1.64 1.40 2crrA9 LEU 96 HB3 -0.33 -0.10 0.14 -0.04 1.64 1.31 2crrA9 LEU 96 HG -0.36 -0.04 -0.02 -0.04 1.64 1.19 2crrA9 LEU 96 HD13 -1.15 -0.08 -0.10 -0.04 0.93 -0.45 2crrA9 LEU 96 HD23 -0.29 -0.02 0.11 -0.04 0.89 0.65 2crrA9 TYR 97 H 0.02 0.56 0.28 -0.55 8.29 8.60 2crrA9 TYR 97 HA -0.06 0.15 0.66 -0.75 4.56 4.56 2crrA9 TYR 97 HB2 -0.12 0.04 0.15 -0.04 3.06 3.09 2crrA9 TYR 97 HB3 -0.38 -0.05 -0.01 -0.04 2.98 2.50 2crrA9 TYR 97 HD2 -0.22 0.14 0.08 -0.04 7.15 7.11 2crrA9 TYR 97 HE2 -0.06 0.04 -0.00 -0.04 6.85 6.79 2crrA9 GLU 98 H 0.09 0.30 0.20 -0.55 8.60 8.64 2crrA9 GLU 98 HA -0.07 0.03 0.66 -0.75 4.29 4.16 2crrA9 GLU 98 HB2 0.05 -0.06 0.16 -0.04 2.09 2.20 2crrA9 GLU 98 HB3 0.02 0.07 0.32 -0.04 1.99 2.35 2crrA9 GLU 98 HG2 -0.10 0.01 0.16 -0.04 2.34 2.38 2crrA9 GLU 98 HG3 -0.17 -0.06 0.08 -0.04 2.34 2.14 2crrA9 ALA 99 H -0.02 0.25 -0.95 -0.55 8.40 7.13 2crrA9 ALA 99 HA -0.03 0.17 0.90 -0.75 4.34 4.63 2crrA9 ALA 99 HB3 -0.06 -0.03 -0.20 -0.04 1.41 1.08 2crrA9 ASN 100 H 0.01 0.35 0.02 -0.55 8.53 8.36 2crrA9 ASN 100 HA 0.03 0.13 0.61 -0.75 4.76 4.78 2crrA9 ASN 100 HB2 0.07 0.21 -0.14 -0.04 2.88 2.98 2crrA9 ASN 100 HB3 0.08 -0.04 0.14 -0.04 2.79 2.94 2crrA9 ASN 100 HD21 -0.03 -0.08 -0.03 -0.04 7.03 6.85 2crrA9 ASN 100 HD22 0.01 -0.00 0.02 -0.04 7.74 7.72 2crrA9 LEU 101 H -0.01 0.06 -0.81 -0.55 8.37 7.07 2crrA9 LEU 101 HA -0.01 0.01 0.36 -0.75 4.35 3.96 2crrA9 LEU 101 HB2 -0.14 0.08 -0.13 -0.04 1.64 1.41 2crrA9 LEU 101 HB3 -0.22 0.01 -0.04 -0.04 1.64 1.35 2crrA9 LEU 101 HG -0.27 0.00 -0.03 -0.04 1.64 1.30 2crrA9 LEU 101 HD13 -0.87 0.01 -0.03 -0.04 0.93 0.00 2crrA9 LEU 101 HD23 -0.71 -0.03 -0.01 -0.04 0.89 0.10 2crrA9 PRO 102 HA 0.11 0.12 0.41 -0.51 4.44 4.58 2crrA9 PRO 102 HB2 0.12 -0.15 -0.11 -0.04 2.28 2.10 2crrA9 PRO 102 HB3 0.17 0.08 0.06 -0.04 2.02 2.30 2crrA9 PRO 102 HG2 0.24 -0.07 -0.06 -0.04 2.03 2.10 2crrA9 PRO 102 HG3 0.24 0.05 0.00 -0.04 2.03 2.28 2crrA9 PRO 102 HD2 -0.04 0.06 0.17 -0.04 3.68 3.83 2crrA9 PRO 102 HD3 0.24 0.19 0.16 -0.04 3.65 4.20 2crrA9 GLU 103 H 0.07 0.15 0.14 -0.55 8.60 8.41 2crrA9 GLU 103 HA 0.05 0.16 0.37 -0.75 4.29 4.12 2crrA9 GLU 103 HB2 0.04 0.05 0.12 -0.04 2.09 2.26 2crrA9 GLU 103 HB3 0.04 -0.06 0.10 -0.04 1.99 2.03 2crrA9 GLU 103 HG2 0.02 -0.03 -0.02 -0.04 2.34 2.28 2crrA9 GLU 103 HG3 0.03 0.02 -0.17 -0.04 2.34 2.18 2crrA9 ASN 104 H 0.07 -0.02 -0.48 -0.55 8.53 7.56 2crrA9 ASN 104 HA 0.03 0.27 0.83 -0.75 4.76 5.14 2crrA9 ASN 104 HB2 0.00 0.02 0.11 -0.04 2.88 2.97 2crrA9 ASN 104 HB3 0.02 -0.01 -0.07 -0.04 2.79 2.69 2crrA9 ASN 104 HD21 0.04 -0.02 -0.05 -0.04 7.03 6.95 2crrA9 ASN 104 HD22 0.01 0.03 0.07 -0.04 7.74 7.81 2crrA9 PHE 105 H 0.17 0.41 -0.40 -0.55 8.34 7.97 2crrA9 PHE 105 HA -0.05 -0.03 0.36 -0.75 4.62 4.15 2crrA9 PHE 105 HB2 -0.06 0.01 0.06 -0.04 3.15 3.12 2crrA9 PHE 105 HB3 -0.04 0.10 0.02 -0.04 3.06 3.10 2crrA9 PHE 105 HD2 -0.13 0.01 -0.09 -0.04 7.28 7.03 2crrA9 PHE 105 HE2 -0.57 0.00 -0.11 -0.04 7.38 6.66 2crrA9 PHE 105 HZ -0.38 0.00 -0.08 -0.04 7.32 6.83 2crrA9 ARG 106 H -0.63 0.13 0.06 -0.55 8.46 7.47 2crrA9 ARG 106 HA -0.62 0.17 0.82 -0.75 4.34 3.95 2crrA9 ARG 106 HB2 -0.27 -0.01 -0.05 -0.04 1.90 1.54 2crrA9 ARG 106 HB3 -0.23 0.11 -0.12 -0.04 1.80 1.52 2crrA9 ARG 106 HG2 -0.23 -0.04 0.13 -0.04 1.67 1.49 2crrA9 ARG 106 HG3 -0.20 -0.08 0.04 -0.04 1.67 1.39 2crrA9 ARG 106 HD2 -0.09 -0.05 -0.02 -0.04 3.22 3.02 2crrA9 ARG 106 HD3 -0.10 0.12 -0.04 -0.04 3.22 3.16 2crrA9 ARG 107 H -0.87 0.18 -0.02 -0.55 8.46 7.21 2crrA9 ARG 107 HA -0.50 0.06 0.34 -0.75 4.34 3.49 2crrA9 ARG 107 HB2 -0.13 0.02 0.08 -0.04 1.90 1.82 2crrA9 ARG 107 HB3 -0.15 -0.04 0.04 -0.04 1.80 1.61 2crrA9 ARG 107 HG2 -0.02 0.03 -0.13 -0.04 1.67 1.51 2crrA9 ARG 107 HG3 0.15 0.05 0.00 -0.04 1.67 1.83 2crrA9 ARG 107 HD2 0.09 0.09 -0.04 -0.04 3.22 3.32 2crrA9 ARG 107 HD3 0.07 -0.01 -0.07 -0.04 3.22 3.17 2crrA9 PRO 108 HA -0.10 0.03 0.45 -0.51 4.44 4.31 2crrA9 PRO 108 HB2 0.02 -0.14 -0.10 -0.04 2.28 2.02 2crrA9 PRO 108 HB3 -0.04 0.07 0.06 -0.04 2.02 2.06 2crrA9 PRO 108 HG2 0.03 -0.05 0.02 -0.04 2.03 1.98 2crrA9 PRO 108 HG3 -0.05 0.03 -0.04 -0.04 2.03 1.92 2crrA9 PRO 108 HD2 -0.41 0.09 0.15 -0.04 3.68 3.48 2crrA9 PRO 108 HD3 -0.52 0.27 0.19 -0.04 3.65 3.56 2crrA9 GLN 109 H -0.04 0.05 0.21 -0.55 8.47 8.15 2crrA9 GLN 109 HA -0.01 0.24 0.84 -0.75 4.36 4.68 2crrA9 GLN 109 HB2 -0.02 -0.05 0.12 -0.04 2.15 2.15 2crrA9 GLN 109 HB3 -0.01 -0.01 0.03 -0.04 2.02 1.98 2crrA9 GLN 109 HG2 -0.06 0.14 -0.16 -0.04 2.40 2.28 2crrA9 GLN 109 HG3 -0.04 0.01 -0.01 -0.04 2.39 2.31 2crrA9 GLN 109 HE21 -0.02 0.02 -0.01 -0.04 6.97 6.92 2crrA9 GLN 109 HE22 -0.02 -0.02 -0.01 -0.04 7.69 7.59 2crrA9 THR 110 H -0.00 0.03 0.15 -0.55 8.28 7.91 2crrA9 THR 110 HA 0.01 0.17 0.69 -0.75 4.39 4.50 2crrA9 THR 110 HB 0.02 -0.01 0.06 -0.04 4.32 4.35 2crrA9 THR 110 HG23 0.00 0.04 0.04 -0.04 1.22 1.26 2crrA9 ASP 111 H 0.01 0.27 0.17 -0.55 8.40 8.30 2crrA9 ASP 111 HA 0.02 0.02 0.28 -0.75 4.63 4.20 2crrA9 ASP 111 HB2 -0.00 0.02 0.07 -0.04 2.71 2.76 2crrA9 ASP 111 HB3 -0.01 0.05 -0.00 -0.04 2.70 2.69 2crrA9 GLN 112 H 0.03 0.08 -0.30 -0.55 8.47 7.73 2crrA9 GLN 112 HA 0.04 0.07 0.29 -0.75 4.36 4.01 2crrA9 GLN 112 HB2 0.04 -0.01 0.06 -0.04 2.15 2.20 2crrA9 GLN 112 HB3 0.07 -0.02 -0.02 -0.04 2.02 2.00 2crrA9 GLN 112 HG2 0.17 0.04 -0.07 -0.04 2.40 2.49 2crrA9 GLN 112 HG3 0.09 0.02 0.03 -0.04 2.39 2.48 2crrA9 GLN 112 HE21 0.09 0.01 -0.11 -0.04 6.97 6.91 2crrA9 GLN 112 HE22 0.04 0.03 -0.03 -0.04 7.69 7.69 2crrA9 ALA 113 H 0.08 0.36 -0.41 -0.55 8.40 7.89 2crrA9 ALA 113 HA 0.28 0.15 0.73 -0.75 4.34 4.75 2crrA9 ALA 113 HB3 0.08 0.02 0.07 -0.04 1.41 1.54 2crrA9 VAL 114 H 0.09 0.37 -0.04 -0.55 8.24 8.11 2crrA9 VAL 114 HA 0.24 0.05 0.28 -0.75 4.13 3.95 2crrA9 VAL 114 HB 0.06 -0.08 -0.00 -0.04 2.12 2.06 2crrA9 VAL 114 HG13 0.13 -0.02 -0.15 -0.04 0.97 0.89 2crrA9 VAL 114 HG23 0.07 0.03 -0.45 -0.04 0.95 0.56 2crrA9 GLU 115 H 0.02 0.62 -0.16 -0.55 8.60 8.54 2crrA9 GLU 115 HA -0.06 -0.05 0.28 -0.75 4.29 3.71 2crrA9 GLU 115 HB2 -0.11 -0.04 -0.03 -0.04 2.09 1.87 2crrA9 GLU 115 HB3 -0.35 0.11 -0.08 -0.04 1.99 1.63 2crrA9 GLU 115 HG2 -0.25 0.02 -0.05 -0.04 2.34 2.01 2crrA9 GLU 115 HG3 -0.14 -0.06 0.00 -0.04 2.34 2.10 2crrA9 PHE 116 H 0.10 0.35 -0.45 -0.55 8.34 7.79 2crrA9 PHE 116 HA 0.05 0.03 0.58 -0.75 4.62 4.53 2crrA9 PHE 116 HB2 0.10 0.16 0.26 -0.04 3.15 3.63 2crrA9 PHE 116 HB3 0.10 -0.04 0.03 -0.04 3.06 3.10 2crrA9 PHE 116 HD2 0.04 0.08 0.14 -0.04 7.28 7.50 2crrA9 PHE 116 HE2 0.02 -0.00 0.02 -0.04 7.38 7.38 2crrA9 PHE 116 HZ 0.02 -0.01 0.00 -0.04 7.32 7.29 2crrA9 PHE 117 H 0.41 0.61 0.10 -0.55 8.34 8.91 2crrA9 PHE 117 HA 0.21 0.02 0.29 -0.75 4.62 4.39 2crrA9 PHE 117 HB2 0.15 -0.01 0.04 -0.04 3.15 3.29 2crrA9 PHE 117 HB3 0.12 0.01 0.11 -0.04 3.06 3.26 2crrA9 PHE 117 HD2 0.11 -0.06 -0.05 -0.04 7.28 7.24 2crrA9 PHE 117 HE2 -0.17 0.02 -0.06 -0.04 7.38 7.13 2crrA9 PHE 117 HZ -0.24 0.08 -0.06 -0.04 7.32 7.07 2crrA9 ILE 118 H 0.12 0.56 -0.35 -0.55 8.25 8.03 2crrA9 ILE 118 HA -0.23 0.06 0.39 -0.75 4.18 3.64 2crrA9 ILE 118 HB -0.08 0.13 -0.02 -0.04 1.89 1.87 2crrA9 ILE 118 HG12 0.01 -0.03 -0.08 -0.04 1.49 1.36 2crrA9 ILE 118 HG13 0.10 0.04 -0.05 -0.04 1.21 1.26 2crrA9 ILE 118 HG23 -0.35 -0.03 -0.13 -0.04 0.93 0.37 2crrA9 ILE 118 HD13 0.08 -0.05 -0.12 -0.04 0.88 0.75 2crrA9 ARG 119 H 0.01 0.37 -0.13 -0.55 8.46 8.16 2crrA9 ARG 119 HA -0.06 -0.01 0.53 -0.75 4.34 4.06 2crrA9 ARG 119 HB2 0.08 0.10 0.41 -0.04 1.90 2.45 2crrA9 ARG 119 HB3 0.07 -0.04 0.06 -0.04 1.80 1.85 2crrA9 ARG 119 HG2 -0.06 -0.04 0.08 -0.04 1.67 1.61 2crrA9 ARG 119 HG3 -0.10 0.06 0.12 -0.04 1.67 1.71 2crrA9 ARG 119 HD2 -0.14 -0.03 -0.01 -0.04 3.22 3.00 2crrA9 ARG 119 HD3 -0.17 -0.02 -0.04 -0.04 3.22 2.96 2crrA9 ASP 120 H 0.15 0.71 0.07 -0.55 8.40 8.78 2crrA9 ASP 120 HA 0.05 -0.02 0.41 -0.75 4.63 4.32 2crrA9 ASP 120 HB2 0.23 0.08 -0.07 -0.04 2.71 2.90 2crrA9 ASP 120 HB3 0.06 0.00 0.08 -0.04 2.70 2.80 2crrA9 LYS 121 H 0.03 0.14 -1.02 -0.55 8.42 7.01 2crrA9 LYS 121 HA 0.21 -0.02 0.64 -0.75 4.32 4.40 2crrA9 LYS 121 HB2 -0.32 0.00 0.05 -0.04 1.87 1.56 2crrA9 LYS 121 HB3 -0.20 -0.01 0.25 -0.04 1.79 1.79 2crrA9 LYS 121 HG2 -0.52 -0.00 -0.33 -0.04 1.46 0.56 2crrA9 LYS 121 HG3 -0.13 0.04 -0.09 -0.04 1.46 1.24 2crrA9 LYS 121 HD2 -0.68 -0.08 -0.13 -0.04 1.69 0.75 2crrA9 LYS 121 HD3 -0.13 -0.03 -0.13 -0.04 1.68 1.35 2crrA9 LYS 121 HE2 -0.17 0.15 -0.17 -0.04 2.99 2.76 2crrA9 LYS 121 HE3 -0.80 -0.05 -0.10 -0.04 2.99 2.00 2crrA9 TYR 122 H 0.07 0.50 0.09 -0.55 8.29 8.40 2crrA9 TYR 122 HA -0.02 0.21 0.85 -0.75 4.56 4.85 2crrA9 TYR 122 HB2 -0.27 0.05 0.16 -0.04 3.06 2.97 2crrA9 TYR 122 HB3 -0.22 0.03 -0.05 -0.04 2.98 2.70 2crrA9 TYR 122 HD2 -0.34 0.08 -0.02 -0.04 7.15 6.83 2crrA9 TYR 122 HE2 -0.76 -0.00 -0.08 -0.04 6.85 5.96 2crrA9 GLU 123 H 0.01 0.21 0.35 -0.55 8.60 8.62 2crrA9 GLU 123 HA -0.05 0.06 0.42 -0.75 4.29 3.97 2crrA9 GLU 123 HB2 -0.05 -0.11 0.26 -0.04 2.09 2.15 2crrA9 GLU 123 HB3 0.00 -0.07 0.05 -0.04 1.99 1.93 2crrA9 GLU 123 HG2 -0.01 0.04 -0.05 -0.04 2.34 2.28 2crrA9 GLU 123 HG3 -0.05 -0.00 0.07 -0.04 2.34 2.31 2crrA9 LYS 124 H 0.00 0.36 0.02 -0.55 8.42 8.24 2crrA9 LYS 124 HA -0.02 0.12 0.50 -0.75 4.32 4.17 2crrA9 LYS 124 HB2 -0.02 0.08 0.12 -0.04 1.87 2.00 2crrA9 LYS 124 HB3 -0.03 0.02 0.06 -0.04 1.79 1.80 2crrA9 LYS 124 HG2 0.03 -0.04 -0.12 -0.04 1.46 1.29 2crrA9 LYS 124 HG3 0.03 -0.06 0.01 -0.04 1.46 1.40 2crrA9 LYS 124 HD2 0.00 0.01 -0.00 -0.04 1.69 1.65 2crrA9 LYS 124 HD3 0.00 0.08 -0.06 -0.04 1.68 1.66 2crrA9 LYS 124 HE2 0.05 -0.05 -0.04 -0.04 2.99 2.91 2crrA9 LYS 124 HE3 0.02 0.00 -0.03 -0.04 2.99 2.94 2crrA9 LYS 125 H -0.03 -0.06 -0.91 -0.55 8.42 6.86 2crrA9 LYS 125 HA -0.02 0.25 0.08 -0.75 4.32 3.88 2crrA9 LYS 125 HB2 -0.07 0.21 -0.09 -0.04 1.87 1.88 2crrA9 LYS 125 HB3 -0.10 -0.09 0.16 -0.04 1.79 1.72 2crrA9 LYS 125 HG2 -0.13 0.23 -0.39 -0.04 1.46 1.13 2crrA9 LYS 125 HG3 -0.26 -0.09 -0.10 -0.04 1.46 0.96 2crrA9 LYS 125 HD2 -0.97 -0.10 0.02 -0.04 1.69 0.60 2crrA9 LYS 125 HD3 -0.18 0.04 0.12 -0.04 1.68 1.62 2crrA9 LYS 125 HE2 -0.50 -0.06 -0.01 -0.04 2.99 2.38 2crrA9 LYS 125 HE3 -0.58 -0.08 0.01 -0.04 2.99 2.29 2crrA9 LYS 126 H -0.07 0.33 -0.23 -0.55 8.42 7.89 2crrA9 LYS 126 HA -0.15 0.07 0.36 -0.75 4.32 3.84 2crrA9 LYS 126 HB2 -0.46 0.18 0.19 -0.04 1.87 1.74 2crrA9 LYS 126 HB3 -0.79 -0.02 -0.01 -0.04 1.79 0.93 2crrA9 LYS 126 HG2 -0.17 -0.00 0.02 -0.04 1.46 1.27 2crrA9 LYS 126 HG3 -0.12 -0.02 0.02 -0.04 1.46 1.30 2crrA9 LYS 126 HD2 -0.08 -0.06 0.01 -0.04 1.69 1.53 2crrA9 LYS 126 HD3 -0.15 -0.03 0.00 -0.04 1.68 1.47 2crrA9 LYS 126 HE2 -0.40 0.06 -0.03 -0.04 2.99 2.58 2crrA9 LYS 126 HE3 -0.12 -0.01 -0.01 -0.04 2.99 2.81 2crrA9 TYR 127 H -0.21 0.11 -0.01 -0.55 8.29 7.62 2crrA9 TYR 127 HA 0.01 0.18 0.52 -0.75 4.56 4.51 2crrA9 TYR 127 HB2 -0.01 0.16 0.17 -0.04 3.06 3.34 2crrA9 TYR 127 HB3 -0.01 -0.11 -0.26 -0.04 2.98 2.56 2crrA9 TYR 127 HD2 0.01 0.16 -0.04 -0.04 7.15 7.25 2crrA9 TYR 127 HE2 0.12 -0.04 -0.09 -0.04 6.85 6.80 2crrA9 TYR 128 H 0.09 0.48 -1.11 -0.55 8.29 7.20 2crrA9 TYR 128 HA -0.17 0.08 0.70 -0.75 4.56 4.42 2crrA9 TYR 128 HB2 -0.06 -0.07 0.00 -0.04 3.06 2.89 2crrA9 TYR 128 HB3 -0.08 0.18 0.16 -0.04 2.98 3.19 2crrA9 TYR 128 HD2 -0.40 -0.01 -0.07 -0.04 7.15 6.63 2crrA9 TYR 128 HE2 -0.42 -0.05 -0.07 -0.04 6.85 6.28 2crrA9 ASP 129 H -0.51 0.46 0.15 -0.55 8.40 7.95 2crrA9 ASP 129 HA -0.23 0.09 0.91 -0.75 4.63 4.65 2crrA9 ASP 129 HB2 -0.16 0.10 0.08 -0.04 2.71 2.68 2crrA9 ASP 129 HB3 -0.25 0.03 0.28 -0.04 2.70 2.72 2crrA9 LYS 130 H -0.23 0.23 0.18 -0.55 8.42 8.04 2crrA9 LYS 130 HA -0.35 0.17 0.65 -0.75 4.32 4.03 2crrA9 LYS 130 HB2 -0.05 0.01 0.05 -0.04 1.87 1.84 2crrA9 LYS 130 HB3 -0.07 0.08 0.04 -0.04 1.79 1.80 2crrA9 LYS 130 HG2 -0.08 -0.11 0.14 -0.04 1.46 1.37 2crrA9 LYS 130 HG3 -0.05 0.01 -0.17 -0.04 1.46 1.21 2crrA9 LYS 130 HD2 0.00 -0.01 -0.00 -0.04 1.69 1.64 2crrA9 LYS 130 HD3 0.01 0.07 0.04 -0.04 1.68 1.76 2crrA9 LYS 130 HE2 -0.02 -0.02 0.00 -0.04 2.99 2.91 2crrA9 LYS 130 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.94 2crrA9 ASN 131 H -0.13 0.05 0.04 -0.55 8.53 7.95 2crrA9 ASN 131 HA -0.06 0.05 0.32 -0.75 4.76 4.31 2crrA9 ASN 131 HB2 -0.08 -0.04 0.08 -0.04 2.88 2.81 2crrA9 ASN 131 HB3 -0.05 0.08 -0.05 -0.04 2.79 2.72 2crrA9 ASN 131 HD21 -0.05 0.03 0.03 -0.04 7.03 7.00 2crrA9 ASN 131 HD22 -0.03 -0.00 0.03 -0.04 7.74 7.69 2crrA9 ALA 132 H -0.13 0.01 -0.47 -0.55 8.40 7.25 2crrA9 ALA 132 HA -0.06 0.02 0.28 -0.75 4.34 3.83 2crrA9 ALA 132 HB3 -0.12 -0.01 0.04 -0.04 1.41 1.29 2crrA9 ILE 133 H -0.13 0.09 -0.12 -0.55 8.25 7.55 2crrA9 ILE 133 HA -0.04 -0.03 0.29 -0.75 4.18 3.64 2crrA9 ILE 133 HB -0.06 0.05 0.13 -0.04 1.89 1.97 2crrA9 ILE 133 HG12 -0.04 -0.01 0.04 -0.04 1.49 1.43 2crrA9 ILE 133 HG13 -0.14 0.01 0.10 -0.04 1.21 1.15 2crrA9 ILE 133 HG23 -0.01 -0.02 -0.11 -0.04 0.93 0.75 2crrA9 ILE 133 HD13 -0.02 -0.01 0.03 -0.04 0.88 0.84 2crrA9 ALA 134 H -0.05 0.27 -0.25 -0.55 8.40 7.82 2crrA9 ALA 134 HA -0.02 -0.12 0.35 -0.75 4.34 3.79 2crrA9 ALA 134 HB3 -0.03 -0.01 0.05 -0.04 1.41 1.38 2crrA9 ILE 135 H -0.01 0.06 0.21 -0.55 8.25 7.95 2crrA9 ILE 135 HA -0.01 0.21 0.83 -0.75 4.18 4.45 2crrA9 ILE 135 HB -0.00 0.03 0.04 -0.04 1.89 1.91 2crrA9 ILE 135 HG12 -0.00 -0.11 -0.04 -0.04 1.49 1.30 2crrA9 ILE 135 HG13 -0.01 0.26 -0.05 -0.04 1.21 1.37 2crrA9 ILE 135 HG23 -0.00 -0.07 -0.09 -0.04 0.93 0.72 2crrA9 ILE 135 HD13 -0.00 -0.04 -0.08 -0.04 0.88 0.72 2crrA9 SER 136 H -0.01 0.18 0.11 -0.55 8.46 8.20 2crrA9 SER 136 HA -0.01 0.13 0.48 -0.75 4.49 4.33 2crrA9 SER 136 HB2 -0.01 0.06 0.15 -0.04 3.95 4.11 2crrA9 SER 136 HB3 -0.01 -0.04 0.23 -0.04 3.93 4.07 2crrA9 GLY 137 H -0.00 0.83 -0.34 -0.55 8.43 8.37 2crrA9 GLY 137 HA2 -0.00 0.06 0.40 -0.51 4.01 3.97 2crrA9 GLY 137 HA3 -0.00 -0.03 0.31 -0.51 4.01 3.78 2crrA9 PRO 138 HA 0.00 0.11 0.44 -0.51 4.44 4.48 2crrA9 PRO 138 HB2 0.00 0.01 -0.02 -0.04 2.28 2.23 2crrA9 PRO 138 HB3 0.00 0.01 0.10 -0.04 2.02 2.10 2crrA9 PRO 138 HG2 0.00 0.01 0.06 -0.04 2.03 2.05 2crrA9 PRO 138 HG3 0.00 0.03 0.07 -0.04 2.03 2.10 2crrA9 PRO 138 HD2 0.00 0.10 0.21 -0.04 3.68 3.95 2crrA9 PRO 138 HD3 0.00 0.14 0.19 -0.04 3.65 3.93 2crrA9 SER 139 H 0.00 -0.01 -0.26 -0.55 8.46 7.65 2crrA9 SER 139 HA 0.00 -0.04 0.30 -0.75 4.49 4.00 2crrA9 SER 139 HB2 0.00 0.02 -0.08 -0.04 3.95 3.85 2crrA9 SER 139 HB3 0.00 0.04 -0.03 -0.04 3.93 3.90 2crrA9 SER 140 H 0.01 0.12 0.18 -0.55 8.46 8.22 2crrA9 SER 140 HA 0.00 0.19 0.89 -0.75 4.49 4.82 2crrA9 SER 140 HB2 0.01 -0.05 0.03 -0.04 3.95 3.90 2crrA9 SER 140 HB3 0.00 0.18 -0.03 -0.04 3.93 4.04 2crrA9 GLY 141 H 0.01 0.25 0.04 -0.55 8.43 8.18 2crrA9 GLY 141 HA2 0.01 0.12 0.35 -0.51 4.01 3.98 2crrA9 GLY 141 HA3 0.01 0.10 0.14 -0.51 4.01 3.76