============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. PHE 24 1.000 -9.575 22.821 19.927 -99.200 -91.000 PHE 26 1.000 -16.583 16.623 14.799 -99.200 -91.000 PHE 35 1.000 -6.278 13.488 13.276 -99.200 -91.000 HIS 44 0.900 1.106 26.024 19.570 -99.200 -91.000 TRP 53 1.040 -10.388 31.494 27.280 -99.200 -91.000 TRP6 53 1.020 -8.895 29.839 28.056 -99.200 -91.000 TYR 56 0.840 -14.780 37.714 35.239 -99.200 -91.000 HIS 68 0.900 -32.061 15.153 35.251 -99.200 -91.000 HIS 91 0.900 -18.011 5.978 23.063 -99.200 -91.000 TYR 140 0.840 -32.707 14.442 2.389 -99.200 -91.000 HIS 164 0.900 -9.877 8.295 2.045 -99.200 -91.000 PHE 173 1.000 -10.421 20.794 15.031 -99.200 -91.000 HIS 174 0.900 -11.792 27.332 11.936 -99.200 -91.000 PHE 179 1.000 -24.441 25.416 7.390 -99.200 -91.000 TYR 187 0.840 -25.685 20.013 15.473 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bidA9 GLY 1 HA2 0.01 -0.02 0.18 -0.51 4.01 3.67 2bidA9 GLY 1 HA3 0.01 -0.04 0.20 -0.51 4.01 3.67 2bidA9 SER 2 H 0.01 0.13 0.11 -0.55 8.46 8.16 2bidA9 SER 2 HA 0.01 0.14 0.75 -0.75 4.49 4.63 2bidA9 SER 2 HB2 0.01 0.05 0.05 -0.04 3.95 4.02 2bidA9 SER 2 HB3 0.01 0.03 0.12 -0.04 3.93 4.05 2bidA9 MET 3 H 0.00 0.16 0.08 -0.55 8.47 8.16 2bidA9 MET 3 HA 0.00 0.23 0.80 -0.75 4.52 4.80 2bidA9 MET 3 HB2 0.00 0.01 0.10 -0.04 2.15 2.23 2bidA9 MET 3 HB3 0.00 -0.03 0.25 -0.04 2.03 2.22 2bidA9 MET 3 HG2 0.00 -0.03 0.04 -0.04 2.63 2.60 2bidA9 MET 3 HG3 0.00 0.01 0.03 -0.04 2.56 2.56 2bidA9 MET 3 HE3 0.00 -0.01 -0.02 -0.04 2.10 2.03 2bidA9 ASP 4 H 0.01 0.29 -0.41 -0.55 8.40 7.73 2bidA9 ASP 4 HA 0.00 0.15 0.94 -0.75 4.63 4.97 2bidA9 ASP 4 HB2 0.01 -0.00 -0.03 -0.04 2.71 2.64 2bidA9 ASP 4 HB3 0.01 0.08 -0.06 -0.04 2.70 2.68 2bidA9 CYS 5 H 0.00 0.09 0.14 -0.55 8.50 8.18 2bidA9 CYS 5 HA 0.00 0.20 0.68 -0.75 4.58 4.71 2bidA9 CYS 5 HB2 0.00 -0.05 0.16 -0.04 2.97 3.04 2bidA9 CYS 5 HB3 0.00 0.02 -0.02 -0.04 2.97 2.93 2bidA9 GLU 6 H 0.00 0.01 0.10 -0.55 8.60 8.17 2bidA9 GLU 6 HA 0.00 0.14 0.69 -0.75 4.29 4.37 2bidA9 GLU 6 HB2 0.00 -0.03 0.09 -0.04 2.09 2.11 2bidA9 GLU 6 HB3 0.00 -0.00 -0.02 -0.04 1.99 1.93 2bidA9 GLU 6 HG2 0.00 0.05 -0.09 -0.04 2.34 2.26 2bidA9 GLU 6 HG3 0.00 0.02 0.01 -0.04 2.34 2.33 2bidA9 VAL 7 H 0.01 0.15 0.09 -0.55 8.24 7.94 2bidA9 VAL 7 HA 0.01 0.08 0.31 -0.75 4.13 3.77 2bidA9 VAL 7 HB 0.01 0.01 0.10 -0.04 2.12 2.21 2bidA9 VAL 7 HG13 0.01 -0.02 0.10 -0.04 0.97 1.01 2bidA9 VAL 7 HG23 0.01 0.04 -0.08 -0.04 0.95 0.89 2bidA9 ASN 8 H 0.01 0.31 0.39 -0.55 8.53 8.69 2bidA9 ASN 8 HA 0.01 -0.07 0.44 -0.75 4.76 4.38 2bidA9 ASN 8 HB2 0.01 0.00 0.21 -0.04 2.88 3.06 2bidA9 ASN 8 HB3 0.01 -0.02 0.01 -0.04 2.79 2.74 2bidA9 ASN 8 HD21 0.00 -0.03 0.02 -0.04 7.03 6.98 2bidA9 ASN 8 HD22 0.00 0.00 0.02 -0.04 7.74 7.72 2bidA9 ASN 9 H 0.01 0.05 0.20 -0.55 8.53 8.23 2bidA9 ASN 9 HA 0.01 -0.07 0.37 -0.75 4.76 4.32 2bidA9 ASN 9 HB2 0.01 0.18 0.05 -0.04 2.88 3.08 2bidA9 ASN 9 HB3 0.01 -0.09 0.06 -0.04 2.79 2.73 2bidA9 ASN 9 HD21 0.01 -0.01 -0.02 -0.04 7.03 6.96 2bidA9 ASN 9 HD22 0.00 0.01 -0.09 -0.04 7.74 7.62 2bidA9 GLY 10 H 0.01 -0.01 0.07 -0.55 8.43 7.95 2bidA9 GLY 10 HA2 0.01 0.29 0.85 -0.51 4.01 4.65 2bidA9 GLY 10 HA3 0.01 -0.06 0.27 -0.51 4.01 3.72 2bidA9 SER 11 H 0.02 0.03 0.11 -0.55 8.46 8.07 2bidA9 SER 11 HA 0.02 -0.07 0.45 -0.75 4.49 4.14 2bidA9 SER 11 HB2 0.02 -0.01 0.05 -0.04 3.95 3.97 2bidA9 SER 11 HB3 0.02 0.20 -0.37 -0.04 3.93 3.73 2bidA9 SER 12 H 0.02 0.10 0.12 -0.55 8.46 8.16 2bidA9 SER 12 HA 0.03 0.30 0.80 -0.75 4.49 4.86 2bidA9 SER 12 HB2 0.02 -0.04 -0.09 -0.04 3.95 3.80 2bidA9 SER 12 HB3 0.02 -0.01 0.10 -0.04 3.93 4.00 2bidA9 LEU 13 H 0.03 0.08 -0.05 -0.55 8.37 7.88 2bidA9 LEU 13 HA 0.04 0.07 0.47 -0.75 4.35 4.18 2bidA9 LEU 13 HB2 0.04 0.07 0.12 -0.04 1.64 1.83 2bidA9 LEU 13 HB3 0.03 -0.01 0.15 -0.04 1.64 1.77 2bidA9 LEU 13 HG 0.04 -0.01 0.09 -0.04 1.64 1.71 2bidA9 LEU 13 HD13 0.05 0.02 0.04 -0.04 0.93 1.00 2bidA9 LEU 13 HD23 0.03 0.01 0.05 -0.04 0.89 0.93 2bidA9 ARG 14 H 0.04 0.44 0.36 -0.55 8.46 8.75 2bidA9 ARG 14 HA 0.05 0.10 0.59 -0.75 4.34 4.33 2bidA9 ARG 14 HB2 0.04 0.19 0.12 -0.04 1.90 2.20 2bidA9 ARG 14 HB3 0.04 -0.01 0.08 -0.04 1.80 1.87 2bidA9 ARG 14 HG2 0.06 -0.04 0.10 -0.04 1.67 1.75 2bidA9 ARG 14 HG3 0.05 0.10 0.02 -0.04 1.67 1.79 2bidA9 ARG 14 HD2 0.04 0.08 0.04 -0.04 3.22 3.34 2bidA9 ARG 14 HD3 0.04 -0.00 0.08 -0.04 3.22 3.29 2bidA9 ASP 15 H 0.05 0.16 0.15 -0.55 8.40 8.22 2bidA9 ASP 15 HA 0.05 -0.01 0.33 -0.75 4.63 4.25 2bidA9 ASP 15 HB2 0.03 0.01 -0.38 -0.04 2.71 2.34 2bidA9 ASP 15 HB3 0.04 0.06 0.22 -0.04 2.70 2.98 2bidA9 GLU 16 H 0.08 0.06 -0.17 -0.55 8.60 8.03 2bidA9 GLU 16 HA 0.08 0.20 0.65 -0.75 4.29 4.46 2bidA9 GLU 16 HB2 0.09 0.01 0.04 -0.04 2.09 2.19 2bidA9 GLU 16 HB3 0.10 0.01 -0.13 -0.04 1.99 1.93 2bidA9 GLU 16 HG2 0.08 -0.07 0.00 -0.04 2.34 2.31 2bidA9 GLU 16 HG3 0.07 0.16 -0.12 -0.04 2.34 2.40 2bidA9 CYS 17 H 0.13 0.07 0.04 -0.55 8.50 8.20 2bidA9 CYS 17 HA 0.21 0.13 0.31 -0.75 4.58 4.47 2bidA9 CYS 17 HB2 0.26 0.04 0.12 -0.04 2.97 3.35 2bidA9 CYS 17 HB3 0.13 -0.04 -0.01 -0.04 2.97 3.02 2bidA9 ILE 18 H 0.10 0.01 -1.07 -0.55 8.25 6.74 2bidA9 ILE 18 HA 0.10 0.08 0.45 -0.75 4.18 4.06 2bidA9 ILE 18 HB 0.05 0.01 -0.06 -0.04 1.89 1.85 2bidA9 ILE 18 HG12 0.04 0.04 0.00 -0.04 1.49 1.53 2bidA9 ILE 18 HG13 0.07 0.01 0.02 -0.04 1.21 1.26 2bidA9 ILE 18 HG23 0.05 -0.02 -0.12 -0.04 0.93 0.80 2bidA9 ILE 18 HD13 0.04 -0.04 -0.26 -0.04 0.88 0.58 2bidA9 THR 19 H 0.08 0.27 0.02 -0.55 8.28 8.10 2bidA9 THR 19 HA 0.06 -0.00 0.32 -0.75 4.39 4.02 2bidA9 THR 19 HB 0.08 0.02 -0.00 -0.04 4.32 4.38 2bidA9 THR 19 HG23 0.07 0.01 0.11 -0.04 1.22 1.37 2bidA9 ASN 20 H 0.12 0.38 -0.24 -0.55 8.53 8.24 2bidA9 ASN 20 HA 0.01 0.02 0.30 -0.75 4.76 4.33 2bidA9 ASN 20 HB2 0.38 0.07 -0.12 -0.04 2.88 3.18 2bidA9 ASN 20 HB3 0.14 0.04 -0.03 -0.04 2.79 2.90 2bidA9 ASN 20 HD21 0.12 -0.10 -0.21 -0.04 7.03 6.80 2bidA9 ASN 20 HD22 0.12 0.04 -0.13 -0.04 7.74 7.73 2bidA9 LEU 21 H 0.21 0.30 -0.37 -0.55 8.37 7.97 2bidA9 LEU 21 HA 0.43 -0.02 0.31 -0.75 4.35 4.33 2bidA9 LEU 21 HB2 0.15 0.18 0.32 -0.04 1.64 2.25 2bidA9 LEU 21 HB3 0.13 -0.02 -0.04 -0.04 1.64 1.66 2bidA9 LEU 21 HG 0.13 0.02 0.06 -0.04 1.64 1.81 2bidA9 LEU 21 HD13 0.09 -0.04 -0.05 -0.04 0.93 0.90 2bidA9 LEU 21 HD23 0.08 -0.02 0.01 -0.04 0.89 0.92 2bidA9 LEU 22 H 0.11 0.67 -0.35 -0.55 8.37 8.26 2bidA9 LEU 22 HA 0.09 -0.02 0.28 -0.75 4.35 3.95 2bidA9 LEU 22 HB2 0.05 0.32 0.19 -0.04 1.64 2.16 2bidA9 LEU 22 HB3 0.06 -0.02 -0.00 -0.04 1.64 1.63 2bidA9 LEU 22 HG -0.02 -0.01 -0.08 -0.04 1.64 1.49 2bidA9 LEU 22 HD13 0.00 -0.01 -0.19 -0.04 0.93 0.69 2bidA9 LEU 22 HD23 0.04 -0.04 -0.19 -0.04 0.89 0.65 2bidA9 VAL 23 H -0.02 0.41 -0.01 -0.55 8.24 8.07 2bidA9 VAL 23 HA -0.21 -0.02 0.29 -0.75 4.13 3.44 2bidA9 VAL 23 HB -1.98 -0.07 -0.07 -0.04 2.12 -0.04 2bidA9 VAL 23 HG13 -0.17 -0.01 0.05 -0.04 0.97 0.81 2bidA9 VAL 23 HG23 -0.36 0.04 0.07 -0.04 0.95 0.67 2bidA9 PHE 24 H -0.29 0.52 -0.40 -0.55 8.34 7.62 2bidA9 PHE 24 HA 0.16 -0.06 0.32 -0.75 4.62 4.28 2bidA9 PHE 24 HB2 0.04 0.29 0.24 -0.04 3.15 3.67 2bidA9 PHE 24 HB3 0.08 -0.07 0.03 -0.04 3.06 3.06 2bidA9 PHE 24 HD2 0.14 -0.01 -0.17 -0.04 7.28 7.20 2bidA9 PHE 24 HE2 0.04 -0.07 -0.11 -0.04 7.38 7.20 2bidA9 PHE 24 HZ 0.03 0.09 -0.04 -0.04 7.32 7.36 2bidA9 GLY 25 H 0.21 0.50 0.14 -0.55 8.43 8.74 2bidA9 GLY 25 HA2 0.11 -0.04 0.42 -0.51 4.01 3.99 2bidA9 GLY 25 HA3 0.11 0.04 0.39 -0.51 4.01 4.05 2bidA9 PHE 26 H 0.14 1.07 -0.05 -0.55 8.34 8.95 2bidA9 PHE 26 HA -0.01 0.11 0.18 -0.75 4.62 4.14 2bidA9 PHE 26 HB2 -0.05 -0.04 -0.10 -0.04 3.15 2.91 2bidA9 PHE 26 HB3 -0.16 0.02 -0.57 -0.04 3.06 2.31 2bidA9 PHE 26 HD2 -0.10 -0.04 -0.08 -0.04 7.28 7.02 2bidA9 PHE 26 HE2 -0.03 -0.01 -0.05 -0.04 7.38 7.25 2bidA9 PHE 26 HZ -0.00 -0.00 -0.03 -0.04 7.32 7.24 2bidA9 LEU 27 H -0.50 1.18 -0.02 -0.55 8.37 8.49 2bidA9 LEU 27 HA -0.51 0.02 0.51 -0.75 4.35 3.62 2bidA9 LEU 27 HB2 -0.87 0.30 0.09 -0.04 1.64 1.12 2bidA9 LEU 27 HB3 0.00 -0.10 -0.02 -0.04 1.64 1.48 2bidA9 LEU 27 HG -0.26 -0.13 -0.11 -0.04 1.64 1.10 2bidA9 LEU 27 HD13 -0.34 -0.01 -0.02 -0.04 0.93 0.51 2bidA9 LEU 27 HD23 -1.55 -0.04 -0.07 -0.04 0.89 -0.81 2bidA9 GLN 28 H -0.01 0.42 -0.41 -0.55 8.47 7.93 2bidA9 GLN 28 HA 0.17 -0.06 0.40 -0.75 4.36 4.11 2bidA9 GLN 28 HB2 0.10 0.10 0.34 -0.04 2.15 2.65 2bidA9 GLN 28 HB3 0.12 -0.07 -0.02 -0.04 2.02 2.01 2bidA9 GLN 28 HG2 0.13 -0.08 0.03 -0.04 2.40 2.43 2bidA9 GLN 28 HG3 0.13 0.02 -0.06 -0.04 2.39 2.44 2bidA9 GLN 28 HE21 0.10 -0.01 -0.11 -0.04 6.97 6.91 2bidA9 GLN 28 HE22 0.05 -0.04 -0.07 -0.04 7.69 7.59 2bidA9 SER 29 H 0.11 0.55 -0.13 -0.55 8.46 8.44 2bidA9 SER 29 HA 0.10 -0.01 0.64 -0.75 4.49 4.47 2bidA9 SER 29 HB2 0.13 0.12 0.19 -0.04 3.95 4.35 2bidA9 SER 29 HB3 0.10 -0.02 0.01 -0.04 3.93 3.97 2bidA9 CYS 30 H 0.09 0.25 -0.29 -0.55 8.50 8.01 2bidA9 CYS 30 HA 0.09 0.02 0.29 -0.75 4.58 4.23 2bidA9 CYS 30 HB2 -0.08 -0.05 0.13 -0.04 2.97 2.92 2bidA9 CYS 30 HB3 0.07 0.27 0.14 -0.04 2.97 3.41 2bidA9 SER 31 H 0.13 0.13 -0.84 -0.55 8.46 7.33 2bidA9 SER 31 HA -0.11 0.15 0.73 -0.75 4.49 4.50 2bidA9 SER 31 HB2 -0.49 -0.05 -0.17 -0.04 3.95 3.20 2bidA9 SER 31 HB3 -0.73 -0.09 0.05 -0.04 3.93 3.13 2bidA9 ASP 32 H 0.02 0.23 -0.10 -0.55 8.40 8.00 2bidA9 ASP 32 HA 0.03 -0.01 0.41 -0.75 4.63 4.31 2bidA9 ASP 32 HB2 -0.06 0.07 -0.44 -0.04 2.71 2.24 2bidA9 ASP 32 HB3 -0.06 -0.00 0.20 -0.04 2.70 2.79 2bidA9 ASN 33 H -0.00 0.14 0.13 -0.55 8.53 8.25 2bidA9 ASN 33 HA 0.12 0.07 0.75 -0.75 4.76 4.95 2bidA9 ASN 33 HB2 0.03 0.02 0.21 -0.04 2.88 3.09 2bidA9 ASN 33 HB3 0.03 -0.00 0.26 -0.04 2.79 3.03 2bidA9 ASN 33 HD21 0.11 -0.11 0.08 -0.04 7.03 7.06 2bidA9 ASN 33 HD22 0.07 -0.02 0.03 -0.04 7.74 7.78 2bidA9 SER 34 H -0.06 0.38 -0.06 -0.55 8.46 8.18 2bidA9 SER 34 HA -0.02 0.09 0.66 -0.75 4.49 4.46 2bidA9 SER 34 HB2 -0.10 -0.03 0.16 -0.04 3.95 3.94 2bidA9 SER 34 HB3 -0.18 0.07 -0.26 -0.04 3.93 3.52 2bidA9 PHE 35 H 0.34 -0.07 0.14 -0.55 8.34 8.20 2bidA9 PHE 35 HA -0.00 0.06 0.36 -0.75 4.62 4.28 2bidA9 PHE 35 HB2 -0.01 -0.05 0.26 -0.04 3.15 3.32 2bidA9 PHE 35 HB3 -0.00 0.40 0.25 -0.04 3.06 3.67 2bidA9 PHE 35 HD2 0.01 -0.11 -0.09 -0.04 7.28 7.04 2bidA9 PHE 35 HE2 0.02 0.16 -0.03 -0.04 7.38 7.48 2bidA9 PHE 35 HZ 0.01 0.24 -0.04 -0.04 7.32 7.49 2bidA9 ARG 36 H 0.20 0.10 0.16 -0.55 8.46 8.37 2bidA9 ARG 36 HA 0.04 0.16 0.48 -0.75 4.34 4.27 2bidA9 ARG 36 HB2 0.03 0.06 0.01 -0.04 1.90 1.96 2bidA9 ARG 36 HB3 0.10 0.09 0.14 -0.04 1.80 2.08 2bidA9 ARG 36 HG2 0.08 -0.05 0.15 -0.04 1.67 1.80 2bidA9 ARG 36 HG3 0.03 0.01 0.07 -0.04 1.67 1.74 2bidA9 ARG 36 HD2 0.05 0.04 0.03 -0.04 3.22 3.30 2bidA9 ARG 36 HD3 0.04 0.07 0.02 -0.04 3.22 3.30 2bidA9 ARG 37 H 0.03 0.15 -0.02 -0.55 8.46 8.08 2bidA9 ARG 37 HA -0.03 0.06 0.30 -0.75 4.34 3.92 2bidA9 ARG 37 HB2 0.01 -0.01 0.09 -0.04 1.90 1.95 2bidA9 ARG 37 HB3 0.00 0.08 -0.10 -0.04 1.80 1.74 2bidA9 ARG 37 HG2 -0.00 0.05 -0.02 -0.04 1.67 1.66 2bidA9 ARG 37 HG3 -0.02 0.00 0.05 -0.04 1.67 1.67 2bidA9 ARG 37 HD2 -0.01 -0.00 0.02 -0.04 3.22 3.19 2bidA9 ARG 37 HD3 0.00 -0.03 0.03 -0.04 3.22 3.18 2bidA9 GLU 38 H -0.03 0.08 -1.03 -0.55 8.60 7.07 2bidA9 GLU 38 HA -0.09 0.05 0.45 -0.75 4.29 3.94 2bidA9 GLU 38 HB2 -0.27 0.32 0.20 -0.04 2.09 2.30 2bidA9 GLU 38 HB3 -0.18 -0.12 0.03 -0.04 1.99 1.67 2bidA9 GLU 38 HG2 0.01 -0.18 -0.02 -0.04 2.34 2.11 2bidA9 GLU 38 HG3 0.02 0.20 0.12 -0.04 2.34 2.64 2bidA9 LEU 39 H -0.19 0.41 0.18 -0.55 8.37 8.23 2bidA9 LEU 39 HA -0.20 -0.04 0.39 -0.75 4.35 3.76 2bidA9 LEU 39 HB2 -0.02 0.01 0.07 -0.04 1.64 1.66 2bidA9 LEU 39 HB3 0.12 -0.02 0.07 -0.04 1.64 1.76 2bidA9 LEU 39 HG -0.16 -0.03 0.18 -0.04 1.64 1.59 2bidA9 LEU 39 HD13 0.04 0.03 -0.02 -0.04 0.93 0.94 2bidA9 LEU 39 HD23 -0.51 0.03 0.00 -0.04 0.89 0.37 2bidA9 ASP 40 H -0.09 0.44 -0.42 -0.55 8.40 7.79 2bidA9 ASP 40 HA -0.14 0.03 0.36 -0.75 4.63 4.13 2bidA9 ASP 40 HB2 -0.10 -0.03 -0.01 -0.04 2.71 2.53 2bidA9 ASP 40 HB3 -0.20 0.07 -0.08 -0.04 2.70 2.45 2bidA9 ALA 41 H -0.11 0.39 -0.23 -0.55 8.40 7.91 2bidA9 ALA 41 HA -0.00 0.06 0.48 -0.75 4.34 4.12 2bidA9 ALA 41 HB3 -0.04 0.02 0.13 -0.04 1.41 1.48 2bidA9 LEU 42 H -0.12 0.49 -0.16 -0.55 8.37 8.03 2bidA9 LEU 42 HA -0.12 0.02 0.42 -0.75 4.35 3.92 2bidA9 LEU 42 HB2 -0.31 0.10 0.18 -0.04 1.64 1.57 2bidA9 LEU 42 HB3 -0.25 0.04 0.02 -0.04 1.64 1.40 2bidA9 LEU 42 HG -0.39 0.01 0.05 -0.04 1.64 1.26 2bidA9 LEU 42 HD13 -0.41 0.00 -0.03 -0.04 0.93 0.45 2bidA9 LEU 42 HD23 -1.70 -0.02 -0.15 -0.04 0.89 -1.02 2bidA9 GLY 43 H 0.12 0.56 0.01 -0.55 8.43 8.57 2bidA9 GLY 43 HA2 0.28 0.06 0.39 -0.51 4.01 4.24 2bidA9 GLY 43 HA3 0.07 0.04 0.27 -0.51 4.01 3.88 2bidA9 HIS 44 H 0.06 0.18 -0.82 -0.55 8.41 7.28 2bidA9 HIS 44 HA -0.05 -0.02 0.30 -0.75 4.63 4.12 2bidA9 HIS 44 HB2 -0.03 0.09 0.19 -0.04 3.26 3.47 2bidA9 HIS 44 HB3 -0.03 -0.04 -0.02 -0.04 3.20 3.06 2bidA9 HIS 44 HD2 -0.04 0.00 0.01 -0.04 6.97 6.89 2bidA9 HIS 44 HE1 -0.02 -0.05 -0.03 -0.04 7.75 7.61 2bidA9 GLU 45 H 0.06 0.23 -0.67 -0.55 8.60 7.68 2bidA9 GLU 45 HA -0.01 0.14 0.83 -0.75 4.29 4.49 2bidA9 GLU 45 HB2 0.02 0.03 -0.03 -0.04 2.09 2.07 2bidA9 GLU 45 HB3 0.01 -0.04 -0.06 -0.04 1.99 1.86 2bidA9 GLU 45 HG2 -0.01 -0.07 -0.01 -0.04 2.34 2.21 2bidA9 GLU 45 HG3 -0.02 0.03 0.09 -0.04 2.34 2.40 2bidA9 LEU 46 H 0.05 0.51 0.20 -0.55 8.37 8.59 2bidA9 LEU 46 HA 0.08 -0.05 0.33 -0.75 4.35 3.96 2bidA9 LEU 46 HB2 0.10 0.04 -0.06 -0.04 1.64 1.67 2bidA9 LEU 46 HB3 0.27 -0.01 0.15 -0.04 1.64 2.01 2bidA9 LEU 46 HG 0.11 -0.02 -0.03 -0.04 1.64 1.65 2bidA9 LEU 46 HD13 -0.24 -0.05 -0.10 -0.04 0.93 0.50 2bidA9 LEU 46 HD23 0.18 0.01 -0.14 -0.04 0.89 0.90 2bidA9 PRO 47 HA -0.09 0.08 0.35 -0.51 4.44 4.27 2bidA9 PRO 47 HB2 -0.00 0.07 0.09 -0.04 2.28 2.39 2bidA9 PRO 47 HB3 -0.04 -0.01 0.15 -0.04 2.02 2.08 2bidA9 PRO 47 HG2 -0.00 -0.04 0.05 -0.04 2.03 2.00 2bidA9 PRO 47 HG3 -0.02 0.11 0.12 -0.04 2.03 2.20 2bidA9 PRO 47 HD2 0.05 -0.02 0.09 -0.04 3.68 3.75 2bidA9 PRO 47 HD3 0.02 0.09 -0.10 -0.04 3.65 3.62 2bidA9 VAL 48 H -0.04 0.16 0.01 -0.55 8.24 7.82 2bidA9 VAL 48 HA 0.05 0.14 0.56 -0.75 4.13 4.12 2bidA9 VAL 48 HB 0.07 -0.01 0.11 -0.04 2.12 2.25 2bidA9 VAL 48 HG13 0.25 -0.01 0.07 -0.04 0.97 1.24 2bidA9 VAL 48 HG23 -0.51 0.05 -0.29 -0.04 0.95 0.16 2bidA9 LEU 49 H 0.15 0.06 0.09 -0.55 8.37 8.11 2bidA9 LEU 49 HA 0.08 0.04 0.35 -0.75 4.35 4.06 2bidA9 LEU 49 HB2 0.08 0.11 0.01 -0.04 1.64 1.81 2bidA9 LEU 49 HB3 0.10 -0.06 0.11 -0.04 1.64 1.74 2bidA9 LEU 49 HG 0.21 -0.03 0.10 -0.04 1.64 1.89 2bidA9 LEU 49 HD13 0.13 0.11 -0.11 -0.04 0.93 1.02 2bidA9 LEU 49 HD23 0.21 -0.03 0.10 -0.04 0.89 1.13 2bidA9 ALA 50 H 0.08 0.14 -0.24 -0.55 8.40 7.83 2bidA9 ALA 50 HA 0.03 0.01 0.29 -0.75 4.34 3.91 2bidA9 ALA 50 HB3 0.03 -0.01 -0.00 -0.04 1.41 1.39 2bidA9 PRO 51 HA 0.03 0.06 0.49 -0.51 4.44 4.51 2bidA9 PRO 51 HB2 0.03 0.01 0.11 -0.04 2.28 2.39 2bidA9 PRO 51 HB3 0.03 0.05 0.09 -0.04 2.02 2.15 2bidA9 PRO 51 HG2 0.05 -0.01 0.09 -0.04 2.03 2.11 2bidA9 PRO 51 HG3 0.04 0.08 0.05 -0.04 2.03 2.16 2bidA9 PRO 51 HD2 0.06 -0.03 -0.06 -0.04 3.68 3.60 2bidA9 PRO 51 HD3 0.04 0.18 0.04 -0.04 3.65 3.86 2bidA9 GLN 52 H 0.04 0.25 0.28 -0.55 8.47 8.50 2bidA9 GLN 52 HA 0.07 0.03 0.33 -0.75 4.36 4.04 2bidA9 GLN 52 HB2 0.02 0.03 -0.49 -0.04 2.15 1.67 2bidA9 GLN 52 HB3 0.01 -0.03 0.20 -0.04 2.02 2.17 2bidA9 GLN 52 HG2 -0.00 0.08 0.09 -0.04 2.40 2.53 2bidA9 GLN 52 HG3 0.04 -0.02 0.11 -0.04 2.39 2.48 2bidA9 GLN 52 HE21 0.03 -0.04 0.04 -0.04 6.97 6.96 2bidA9 GLN 52 HE22 0.02 0.03 -0.01 -0.04 7.69 7.69 2bidA9 TRP 53 H 0.13 0.04 0.18 -0.55 7.97 7.77 2bidA9 TRP 53 HA -0.03 0.12 0.71 -0.75 4.62 4.67 2bidA9 TRP 53 HB2 -0.01 0.06 -0.24 -0.04 3.23 2.99 2bidA9 TRP 53 HB3 -0.03 -0.04 0.01 -0.04 3.23 3.13 2bidA9 TRP 53 HD1 0.00 -0.03 0.12 -0.04 7.22 7.27 2bidA9 TRP 53 HE1 0.02 -0.09 0.02 -0.04 10.20 10.11 2bidA9 TRP 53 HE3 -0.01 -0.01 -0.07 -0.04 7.59 7.45 2bidA9 TRP 53 HZ2 -0.00 -0.03 -0.03 -0.04 7.44 7.34 2bidA9 TRP 53 HZ3 -0.01 0.01 -0.05 -0.04 7.13 7.04 2bidA9 TRP 53 HH2 -0.02 -0.01 -0.04 -0.04 7.19 7.08 2bidA9 GLU 54 H 0.05 0.04 0.15 -0.55 8.60 8.29 2bidA9 GLU 54 HA -0.34 0.18 0.71 -0.75 4.29 4.09 2bidA9 GLU 54 HB2 -0.16 0.05 0.12 -0.04 2.09 2.06 2bidA9 GLU 54 HB3 -0.30 0.04 0.17 -0.04 1.99 1.85 2bidA9 GLU 54 HG2 -0.99 0.20 -0.47 -0.04 2.34 1.04 2bidA9 GLU 54 HG3 -0.25 -0.07 -0.27 -0.04 2.34 1.71 2bidA9 GLY 55 H -0.15 0.24 0.07 -0.55 8.43 8.05 2bidA9 GLY 55 HA2 -0.05 0.05 0.34 -0.51 4.01 3.84 2bidA9 GLY 55 HA3 -0.11 0.24 0.90 -0.51 4.01 4.53 2bidA9 TYR 56 H -0.37 0.09 -0.18 -0.55 8.29 7.28 2bidA9 TYR 56 HA -0.02 0.09 0.36 -0.75 4.56 4.23 2bidA9 TYR 56 HB2 -0.05 -0.14 0.15 -0.04 3.06 2.98 2bidA9 TYR 56 HB3 -0.03 0.03 0.03 -0.04 2.98 2.97 2bidA9 TYR 56 HD2 -0.03 -0.00 -0.01 -0.04 7.15 7.07 2bidA9 TYR 56 HE2 -0.01 0.02 -0.02 -0.04 6.85 6.79 2bidA9 ASP 57 H 0.09 0.05 0.00 -0.55 8.40 7.99 2bidA9 ASP 57 HA 0.03 0.32 0.86 -0.75 4.63 5.09 2bidA9 ASP 57 HB2 0.04 0.05 -0.07 -0.04 2.71 2.68 2bidA9 ASP 57 HB3 0.00 -0.12 0.02 -0.04 2.70 2.56 2bidA9 GLU 58 H -0.01 0.07 0.18 -0.55 8.60 8.29 2bidA9 GLU 58 HA -0.04 0.25 0.93 -0.75 4.29 4.67 2bidA9 GLU 58 HB2 -0.01 -0.02 0.06 -0.04 2.09 2.08 2bidA9 GLU 58 HB3 -0.01 0.01 0.01 -0.04 1.99 1.96 2bidA9 GLU 58 HG2 -0.00 0.01 0.01 -0.04 2.34 2.31 2bidA9 GLU 58 HG3 -0.02 0.01 0.09 -0.04 2.34 2.39 2bidA9 LEU 59 H -0.02 -0.13 0.07 -0.55 8.37 7.75 2bidA9 LEU 59 HA -0.02 0.24 0.60 -0.75 4.35 4.41 2bidA9 LEU 59 HB2 -0.01 0.06 0.15 -0.04 1.64 1.79 2bidA9 LEU 59 HB3 -0.02 -0.17 0.17 -0.04 1.64 1.58 2bidA9 LEU 59 HG -0.02 0.09 0.16 -0.04 1.64 1.84 2bidA9 LEU 59 HD13 -0.01 0.05 0.03 -0.04 0.93 0.96 2bidA9 LEU 59 HD23 -0.01 0.02 0.08 -0.04 0.89 0.94 2bidA9 GLN 60 H -0.02 0.10 0.14 -0.55 8.47 8.14 2bidA9 GLN 60 HA -0.05 0.31 0.83 -0.75 4.36 4.70 2bidA9 GLN 60 HB2 -0.02 0.01 0.05 -0.04 2.15 2.14 2bidA9 GLN 60 HB3 -0.02 -0.02 0.09 -0.04 2.02 2.03 2bidA9 GLN 60 HG2 -0.05 0.12 0.03 -0.04 2.40 2.46 2bidA9 GLN 60 HG3 -0.02 -0.05 0.03 -0.04 2.39 2.30 2bidA9 GLN 60 HE21 -0.01 -0.09 0.03 -0.04 6.97 6.87 2bidA9 GLN 60 HE22 -0.01 0.03 -0.01 -0.04 7.69 7.67 2bidA9 THR 61 H -0.02 0.03 -0.19 -0.55 8.28 7.55 2bidA9 THR 61 HA -0.01 0.01 0.27 -0.75 4.39 3.90 2bidA9 THR 61 HB -0.01 0.29 0.11 -0.04 4.32 4.67 2bidA9 THR 61 HG23 -0.01 0.01 0.11 -0.04 1.22 1.29 2bidA9 ASP 62 H -0.02 -0.23 -0.51 -0.55 8.40 7.10 2bidA9 ASP 62 HA -0.01 -0.07 0.33 -0.75 4.63 4.13 2bidA9 ASP 62 HB2 -0.01 -0.10 -0.33 -0.04 2.71 2.23 2bidA9 ASP 62 HB3 -0.01 0.17 0.24 -0.04 2.70 3.05 2bidA9 GLY 63 H -0.01 0.15 0.11 -0.55 8.43 8.13 2bidA9 GLY 63 HA2 -0.01 0.18 0.70 -0.51 4.01 4.37 2bidA9 GLY 63 HA3 -0.01 0.03 0.21 -0.51 4.01 3.73 2bidA9 ASN 64 H -0.01 0.20 -0.10 -0.55 8.53 8.08 2bidA9 ASN 64 HA -0.01 0.07 0.40 -0.75 4.76 4.46 2bidA9 ASN 64 HB2 -0.00 0.02 0.00 -0.04 2.88 2.86 2bidA9 ASN 64 HB3 -0.00 0.12 0.24 -0.04 2.79 3.11 2bidA9 ASN 64 HD21 -0.00 0.10 -0.03 -0.04 7.03 7.06 2bidA9 ASN 64 HD22 -0.01 -0.06 -0.16 -0.04 7.74 7.47 2bidA9 ARG 65 H -0.01 0.16 0.02 -0.55 8.46 8.08 2bidA9 ARG 65 HA -0.00 0.12 0.49 -0.75 4.34 4.19 2bidA9 ARG 65 HB2 -0.00 -0.02 0.09 -0.04 1.90 1.93 2bidA9 ARG 65 HB3 -0.01 0.02 0.19 -0.04 1.80 1.96 2bidA9 ARG 65 HG2 -0.00 0.06 -0.11 -0.04 1.67 1.57 2bidA9 ARG 65 HG3 0.00 -0.01 -0.02 -0.04 1.67 1.60 2bidA9 ARG 65 HD2 -0.01 -0.03 0.02 -0.04 3.22 3.16 2bidA9 ARG 65 HD3 -0.01 0.06 -0.18 -0.04 3.22 3.06 2bidA9 SER 66 H -0.02 0.40 0.27 -0.55 8.46 8.57 2bidA9 SER 66 HA -0.03 0.13 0.61 -0.75 4.49 4.44 2bidA9 SER 66 HB2 -0.03 0.08 0.15 -0.04 3.95 4.10 2bidA9 SER 66 HB3 -0.06 -0.01 -0.00 -0.04 3.93 3.81 2bidA9 SER 67 H -0.05 0.11 0.05 -0.55 8.46 8.02 2bidA9 SER 67 HA -0.06 0.15 0.52 -0.75 4.49 4.35 2bidA9 SER 67 HB2 -0.29 0.02 0.03 -0.04 3.95 3.68 2bidA9 SER 67 HB3 -0.17 0.15 -0.13 -0.04 3.93 3.74 2bidA9 HIS 68 H -0.23 0.05 0.13 -0.55 8.41 7.81 2bidA9 HIS 68 HA -0.00 0.23 0.65 -0.75 4.63 4.75 2bidA9 HIS 68 HB2 -0.00 -0.01 0.04 -0.04 3.26 3.24 2bidA9 HIS 68 HB3 -0.00 -0.00 0.15 -0.04 3.20 3.30 2bidA9 HIS 68 HD2 -0.00 0.08 -0.19 -0.04 6.97 6.81 2bidA9 HIS 68 HE1 -0.01 0.02 -0.01 -0.04 7.75 7.71 2bidA9 SER 69 H 0.11 0.29 0.14 -0.55 8.46 8.45 2bidA9 SER 69 HA 0.04 -0.03 0.25 -0.75 4.49 4.00 2bidA9 SER 69 HB2 0.04 0.09 -0.53 -0.04 3.95 3.50 2bidA9 SER 69 HB3 0.02 -0.03 0.02 -0.04 3.93 3.90 2bidA9 ARG 70 H 0.02 0.15 0.12 -0.55 8.46 8.19 2bidA9 ARG 70 HA 0.01 0.02 0.37 -0.75 4.34 3.98 2bidA9 ARG 70 HB2 0.01 0.15 -0.02 -0.04 1.90 2.00 2bidA9 ARG 70 HB3 0.00 0.02 0.16 -0.04 1.80 1.94 2bidA9 ARG 70 HG2 0.01 0.03 0.04 -0.04 1.67 1.71 2bidA9 ARG 70 HG3 0.01 -0.09 -0.03 -0.04 1.67 1.53 2bidA9 ARG 70 HD2 0.01 0.01 -0.14 -0.04 3.22 3.07 2bidA9 ARG 70 HD3 0.01 0.03 -0.03 -0.04 3.22 3.18 2bidA9 LEU 71 H 0.01 -0.20 -0.08 -0.55 8.37 7.56 2bidA9 LEU 71 HA -0.00 0.10 0.30 -0.75 4.35 3.99 2bidA9 LEU 71 HB2 -0.01 0.40 -0.13 -0.04 1.64 1.86 2bidA9 LEU 71 HB3 -0.01 -0.08 -0.05 -0.04 1.64 1.46 2bidA9 LEU 71 HG -0.02 -0.03 0.13 -0.04 1.64 1.68 2bidA9 LEU 71 HD13 -0.02 0.02 0.11 -0.04 0.93 1.00 2bidA9 LEU 71 HD23 -0.05 -0.01 0.04 -0.04 0.89 0.83 2bidA9 GLY 72 H 0.00 -0.00 0.06 -0.55 8.43 7.95 2bidA9 GLY 72 HA2 0.00 0.08 0.28 -0.51 4.01 3.87 2bidA9 GLY 72 HA3 0.01 0.26 0.66 -0.51 4.01 4.42 2bidA9 ARG 73 H 0.01 -0.12 0.03 -0.55 8.46 7.83 2bidA9 ARG 73 HA 0.01 0.17 0.77 -0.75 4.34 4.54 2bidA9 ARG 73 HB2 0.01 0.06 -0.01 -0.04 1.90 1.92 2bidA9 ARG 73 HB3 0.01 0.17 -0.09 -0.04 1.80 1.85 2bidA9 ARG 73 HG2 0.01 -0.18 0.16 -0.04 1.67 1.63 2bidA9 ARG 73 HG3 0.01 0.09 0.06 -0.04 1.67 1.79 2bidA9 ARG 73 HD2 0.02 0.10 -0.25 -0.04 3.22 3.05 2bidA9 ARG 73 HD3 0.02 -0.13 -0.22 -0.04 3.22 2.84 2bidA9 ILE 74 H 0.00 0.28 -0.05 -0.55 8.25 7.93 2bidA9 ILE 74 HA 0.00 0.15 0.48 -0.75 4.18 4.06 2bidA9 ILE 74 HB -0.00 -0.12 0.11 -0.04 1.89 1.85 2bidA9 ILE 74 HG12 0.00 -0.09 -0.15 -0.04 1.49 1.21 2bidA9 ILE 74 HG13 -0.00 0.07 -0.03 -0.04 1.21 1.21 2bidA9 ILE 74 HG23 -0.00 0.02 -0.10 -0.04 0.93 0.80 2bidA9 ILE 74 HD13 -0.00 0.02 -0.04 -0.04 0.88 0.82 2bidA9 GLU 75 H -0.00 -0.10 0.03 -0.55 8.60 7.98 2bidA9 GLU 75 HA 0.00 0.15 0.31 -0.75 4.29 4.00 2bidA9 GLU 75 HB2 -0.00 0.03 -0.48 -0.04 2.09 1.60 2bidA9 GLU 75 HB3 -0.00 0.01 -0.12 -0.04 1.99 1.84 2bidA9 GLU 75 HG2 -0.00 -0.03 0.04 -0.04 2.34 2.30 2bidA9 GLU 75 HG3 0.00 0.05 0.19 -0.04 2.34 2.53 2bidA9 ALA 76 H -0.00 0.08 0.09 -0.55 8.40 8.03 2bidA9 ALA 76 HA -0.00 0.21 0.77 -0.75 4.34 4.57 2bidA9 ALA 76 HB3 -0.01 0.05 0.13 -0.04 1.41 1.54 2bidA9 ASP 77 H 0.00 0.08 -0.61 -0.55 8.40 7.32 2bidA9 ASP 77 HA -0.00 0.22 0.61 -0.75 4.63 4.71 2bidA9 ASP 77 HB2 -0.00 0.03 -0.18 -0.04 2.71 2.52 2bidA9 ASP 77 HB3 0.00 -0.10 0.03 -0.04 2.70 2.59 2bidA9 SER 78 H 0.00 0.11 -0.11 -0.55 8.46 7.91 2bidA9 SER 78 HA 0.00 0.12 0.38 -0.75 4.49 4.24 2bidA9 SER 78 HB2 0.00 -0.08 -0.41 -0.04 3.95 3.43 2bidA9 SER 78 HB3 0.00 0.07 0.07 -0.04 3.93 4.03 2bidA9 GLU 79 H 0.00 0.05 -0.04 -0.55 8.60 8.07 2bidA9 GLU 79 HA 0.00 0.22 0.64 -0.75 4.29 4.39 2bidA9 GLU 79 HB2 0.00 0.04 0.11 -0.04 2.09 2.21 2bidA9 GLU 79 HB3 0.00 -0.14 0.16 -0.04 1.99 1.97 2bidA9 GLU 79 HG2 0.00 0.00 -0.16 -0.04 2.34 2.14 2bidA9 GLU 79 HG3 0.00 0.06 0.04 -0.04 2.34 2.39 2bidA9 SER 80 H 0.00 0.11 0.04 -0.55 8.46 8.07 2bidA9 SER 80 HA 0.00 0.26 0.83 -0.75 4.49 4.83 2bidA9 SER 80 HB2 0.00 0.17 -0.11 -0.04 3.95 3.96 2bidA9 SER 80 HB3 0.01 -0.05 0.08 -0.04 3.93 3.93 2bidA9 GLN 81 H 0.00 0.31 0.06 -0.55 8.47 8.29 2bidA9 GLN 81 HA 0.01 0.09 0.31 -0.75 4.36 4.01 2bidA9 GLN 81 HB2 0.00 -0.02 0.10 -0.04 2.15 2.19 2bidA9 GLN 81 HB3 0.01 0.06 -0.03 -0.04 2.02 2.02 2bidA9 GLN 81 HG2 -0.00 -0.01 0.01 -0.04 2.40 2.35 2bidA9 GLN 81 HG3 -0.00 0.06 0.01 -0.04 2.39 2.41 2bidA9 GLN 81 HE21 -0.00 0.02 -0.04 -0.04 6.97 6.91 2bidA9 GLN 81 HE22 -0.01 0.04 -0.04 -0.04 7.69 7.64 2bidA9 GLU 82 H 0.01 0.11 -0.29 -0.55 8.60 7.89 2bidA9 GLU 82 HA 0.04 0.09 0.33 -0.75 4.29 3.99 2bidA9 GLU 82 HB2 0.02 -0.04 0.03 -0.04 2.09 2.06 2bidA9 GLU 82 HB3 0.02 0.07 -0.12 -0.04 1.99 1.93 2bidA9 GLU 82 HG2 0.05 -0.00 0.02 -0.04 2.34 2.36 2bidA9 GLU 82 HG3 0.04 0.02 -0.01 -0.04 2.34 2.35 2bidA9 ASP 83 H 0.01 0.30 -0.42 -0.55 8.40 7.75 2bidA9 ASP 83 HA 0.02 0.10 0.49 -0.75 4.63 4.48 2bidA9 ASP 83 HB2 0.01 -0.05 0.20 -0.04 2.71 2.83 2bidA9 ASP 83 HB3 0.01 -0.04 -0.02 -0.04 2.70 2.61 2bidA9 ILE 84 H 0.01 0.40 -0.06 -0.55 8.25 8.05 2bidA9 ILE 84 HA 0.01 0.06 0.36 -0.75 4.18 3.86 2bidA9 ILE 84 HB 0.01 0.06 0.12 -0.04 1.89 2.04 2bidA9 ILE 84 HG12 0.01 0.09 -0.17 -0.04 1.49 1.38 2bidA9 ILE 84 HG13 0.01 -0.13 -0.14 -0.04 1.21 0.91 2bidA9 ILE 84 HG23 0.01 0.02 -0.12 -0.04 0.93 0.80 2bidA9 ILE 84 HD13 0.01 -0.01 -0.18 -0.04 0.88 0.65 2bidA9 ILE 85 H 0.02 0.53 -0.04 -0.55 8.25 8.21 2bidA9 ILE 85 HA 0.02 0.12 0.35 -0.75 4.18 3.92 2bidA9 ILE 85 HB 0.04 0.04 0.04 -0.04 1.89 1.96 2bidA9 ILE 85 HG12 0.01 0.00 -0.06 -0.04 1.49 1.41 2bidA9 ILE 85 HG13 0.02 -0.01 -0.01 -0.04 1.21 1.16 2bidA9 ILE 85 HG23 0.05 -0.01 -0.15 -0.04 0.93 0.78 2bidA9 ILE 85 HD13 0.03 -0.02 -0.10 -0.04 0.88 0.75 2bidA9 ARG 86 H 0.04 0.28 -0.47 -0.55 8.46 7.76 2bidA9 ARG 86 HA 0.07 0.05 0.48 -0.75 4.34 4.19 2bidA9 ARG 86 HB2 0.05 0.22 0.19 -0.04 1.90 2.32 2bidA9 ARG 86 HB3 0.04 0.00 0.16 -0.04 1.80 1.97 2bidA9 ARG 86 HG2 0.06 -0.01 -0.07 -0.04 1.67 1.61 2bidA9 ARG 86 HG3 0.08 -0.03 0.09 -0.04 1.67 1.77 2bidA9 ARG 86 HD2 0.03 0.02 -0.01 -0.04 3.22 3.21 2bidA9 ARG 86 HD3 0.03 -0.01 -0.03 -0.04 3.22 3.16 2bidA9 ASN 87 H 0.03 0.76 0.05 -0.55 8.53 8.83 2bidA9 ASN 87 HA 0.04 0.02 0.43 -0.75 4.76 4.50 2bidA9 ASN 87 HB2 0.02 0.26 0.20 -0.04 2.88 3.31 2bidA9 ASN 87 HB3 0.01 -0.00 -0.02 -0.04 2.79 2.73 2bidA9 ASN 87 HD21 0.00 -0.02 -0.01 -0.04 7.03 6.96 2bidA9 ASN 87 HD22 -0.00 -0.02 0.01 -0.04 7.74 7.69 2bidA9 ILE 88 H 0.04 0.53 -0.33 -0.55 8.25 7.94 2bidA9 ILE 88 HA 0.08 0.00 0.48 -0.75 4.18 3.99 2bidA9 ILE 88 HB 0.03 0.02 0.21 -0.04 1.89 2.11 2bidA9 ILE 88 HG12 0.04 -0.09 -0.00 -0.04 1.49 1.40 2bidA9 ILE 88 HG13 0.03 0.07 0.06 -0.04 1.21 1.34 2bidA9 ILE 88 HG23 0.01 -0.05 -0.08 -0.04 0.93 0.77 2bidA9 ILE 88 HD13 0.01 -0.03 -0.11 -0.04 0.88 0.71 2bidA9 ALA 89 H 0.05 0.48 -0.08 -0.55 8.40 8.31 2bidA9 ALA 89 HA 0.03 0.18 0.47 -0.75 4.34 4.27 2bidA9 ALA 89 HB3 0.09 -0.01 0.05 -0.04 1.41 1.50 2bidA9 ARG 90 H 0.09 0.39 -0.42 -0.55 8.46 7.96 2bidA9 ARG 90 HA 0.12 0.10 0.44 -0.75 4.34 4.25 2bidA9 ARG 90 HB2 0.08 0.05 0.13 -0.04 1.90 2.12 2bidA9 ARG 90 HB3 0.09 -0.06 -0.01 -0.04 1.80 1.77 2bidA9 ARG 90 HG2 0.10 -0.01 0.05 -0.04 1.67 1.77 2bidA9 ARG 90 HG3 0.09 0.02 0.04 -0.04 1.67 1.78 2bidA9 ARG 90 HD2 0.07 -0.07 -0.09 -0.04 3.22 3.09 2bidA9 ARG 90 HD3 0.06 -0.03 -0.07 -0.04 3.22 3.14 2bidA9 HIS 91 H 0.16 0.40 -0.31 -0.55 8.41 8.11 2bidA9 HIS 91 HA 0.03 0.04 0.51 -0.75 4.63 4.45 2bidA9 HIS 91 HB2 0.02 0.16 0.21 -0.04 3.26 3.61 2bidA9 HIS 91 HB3 0.01 0.01 0.27 -0.04 3.20 3.45 2bidA9 HIS 91 HD2 0.01 0.01 0.00 -0.04 6.97 6.94 2bidA9 HIS 91 HE1 0.01 -0.01 -0.02 -0.04 7.75 7.69 2bidA9 LEU 92 H 0.05 0.54 0.12 -0.55 8.37 8.54 2bidA9 LEU 92 HA -0.16 -0.04 0.35 -0.75 4.35 3.75 2bidA9 LEU 92 HB2 -0.02 0.16 0.15 -0.04 1.64 1.88 2bidA9 LEU 92 HB3 -0.05 0.13 -0.31 -0.04 1.64 1.37 2bidA9 LEU 92 HG -0.06 -0.04 0.05 -0.04 1.64 1.54 2bidA9 LEU 92 HD13 -0.08 -0.02 0.01 -0.04 0.93 0.80 2bidA9 LEU 92 HD23 -0.10 -0.02 0.04 -0.04 0.89 0.77 2bidA9 ALA 93 H 0.07 0.29 -0.69 -0.55 8.40 7.52 2bidA9 ALA 93 HA 0.10 -0.00 0.45 -0.75 4.34 4.13 2bidA9 ALA 93 HB3 0.22 -0.01 0.11 -0.04 1.41 1.69 2bidA9 GLN 94 H 0.08 0.41 -0.24 -0.55 8.47 8.18 2bidA9 GLN 94 HA 0.05 0.11 0.41 -0.75 4.36 4.18 2bidA9 GLN 94 HB2 0.12 0.27 0.40 -0.04 2.15 2.90 2bidA9 GLN 94 HB3 0.09 -0.09 0.03 -0.04 2.02 2.01 2bidA9 GLN 94 HG2 0.05 -0.04 0.10 -0.04 2.40 2.47 2bidA9 GLN 94 HG3 0.07 0.01 0.13 -0.04 2.39 2.56 2bidA9 GLN 94 HE21 0.05 0.01 0.01 -0.04 6.97 7.00 2bidA9 GLN 94 HE22 0.05 -0.05 0.01 -0.04 7.69 7.66 2bidA9 VAL 95 H -0.02 0.48 -0.17 -0.55 8.24 7.98 2bidA9 VAL 95 HA -0.01 0.05 0.47 -0.75 4.13 3.89 2bidA9 VAL 95 HB -0.09 0.06 0.10 -0.04 2.12 2.15 2bidA9 VAL 95 HG13 -0.04 -0.01 -0.12 -0.04 0.97 0.75 2bidA9 VAL 95 HG23 -0.16 0.03 -0.03 -0.04 0.95 0.75 2bidA9 GLY 96 H -0.01 0.57 -0.03 -0.55 8.43 8.41 2bidA9 GLY 96 HA2 0.00 -0.03 0.33 -0.51 4.01 3.80 2bidA9 GLY 96 HA3 0.02 0.10 0.31 -0.51 4.01 3.93 2bidA9 ASP 97 H 0.03 0.44 -0.52 -0.55 8.40 7.81 2bidA9 ASP 97 HA 0.03 0.00 0.57 -0.75 4.63 4.47 2bidA9 ASP 97 HB2 0.04 0.32 0.16 -0.04 2.71 3.19 2bidA9 ASP 97 HB3 0.01 -0.02 0.03 -0.04 2.70 2.68 2bidA9 SER 98 H 0.01 0.58 0.05 -0.55 8.46 8.55 2bidA9 SER 98 HA -0.00 -0.01 0.35 -0.75 4.49 4.08 2bidA9 SER 98 HB2 0.00 -0.09 0.11 -0.04 3.95 3.94 2bidA9 SER 98 HB3 0.01 0.17 0.23 -0.04 3.93 4.30 2bidA9 MET 99 H 0.01 0.31 -0.92 -0.55 8.47 7.32 2bidA9 MET 99 HA 0.00 0.07 0.69 -0.75 4.52 4.53 2bidA9 MET 99 HB2 0.00 0.17 0.02 -0.04 2.15 2.30 2bidA9 MET 99 HB3 0.00 -0.03 -0.06 -0.04 2.03 1.90 2bidA9 MET 99 HG2 -0.00 -0.04 0.05 -0.04 2.63 2.60 2bidA9 MET 99 HG3 -0.00 -0.01 -0.06 -0.04 2.56 2.45 2bidA9 MET 99 HE3 -0.00 0.01 -0.04 -0.04 2.10 2.03 2bidA9 ASP 100 H 0.01 0.37 0.12 -0.55 8.40 8.35 2bidA9 ASP 100 HA 0.02 0.04 0.76 -0.75 4.63 4.70 2bidA9 ASP 100 HB2 0.03 0.34 0.30 -0.04 2.71 3.34 2bidA9 ASP 100 HB3 0.03 -0.03 0.03 -0.04 2.70 2.69 2bidA9 ARG 101 H 0.00 1.25 0.17 -0.55 8.46 9.33 2bidA9 ARG 101 HA -0.02 -0.00 0.27 -0.75 4.34 3.83 2bidA9 ARG 101 HB2 -0.02 0.10 -0.10 -0.04 1.90 1.84 2bidA9 ARG 101 HB3 -0.03 -0.00 -0.17 -0.04 1.80 1.57 2bidA9 ARG 101 HG2 -0.07 -0.01 -0.01 -0.04 1.67 1.54 2bidA9 ARG 101 HG3 -0.05 0.01 0.01 -0.04 1.67 1.60 2bidA9 ARG 101 HD2 -0.05 0.06 -0.04 -0.04 3.22 3.15 2bidA9 ARG 101 HD3 -0.02 -0.05 -0.20 -0.04 3.22 2.91 2bidA9 SER 102 H 0.00 0.11 -1.03 -0.55 8.46 6.99 2bidA9 SER 102 HA 0.00 -0.01 0.24 -0.75 4.49 3.97 2bidA9 SER 102 HB2 0.01 -0.04 0.04 -0.04 3.95 3.92 2bidA9 SER 102 HB3 0.01 -0.07 0.05 -0.04 3.93 3.87 2bidA9 ILE 103 H 0.03 0.63 -0.21 -0.55 8.25 8.14 2bidA9 ILE 103 HA 0.06 -0.21 0.33 -0.75 4.18 3.61 2bidA9 ILE 103 HB 0.08 0.22 -0.05 -0.04 1.89 2.11 2bidA9 ILE 103 HG12 0.13 -0.29 0.01 -0.04 1.49 1.30 2bidA9 ILE 103 HG13 0.05 0.34 -0.00 -0.04 1.21 1.56 2bidA9 ILE 103 HG23 0.23 -0.10 0.04 -0.04 0.93 1.05 2bidA9 ILE 103 HD13 -0.04 0.04 -0.05 -0.04 0.88 0.79 2bidA9 PRO 104 HA 0.03 0.14 0.45 -0.51 4.44 4.55 2bidA9 PRO 104 HB2 0.02 -0.03 0.03 -0.04 2.28 2.26 2bidA9 PRO 104 HB3 0.02 0.00 0.07 -0.04 2.02 2.07 2bidA9 PRO 104 HG2 0.02 -0.02 0.03 -0.04 2.03 2.01 2bidA9 PRO 104 HG3 0.02 0.07 -0.04 -0.04 2.03 2.04 2bidA9 PRO 104 HD2 0.03 -0.03 0.09 -0.04 3.68 3.73 2bidA9 PRO 104 HD3 0.02 0.00 -0.48 -0.04 3.65 3.16 2bidA9 PRO 105 HA 0.01 0.15 0.57 -0.51 4.44 4.66 2bidA9 PRO 105 HB2 0.01 0.04 -0.09 -0.04 2.28 2.21 2bidA9 PRO 105 HB3 0.01 0.04 0.04 -0.04 2.02 2.07 2bidA9 PRO 105 HG2 0.02 -0.16 0.05 -0.04 2.03 1.90 2bidA9 PRO 105 HG3 0.02 0.08 0.04 -0.04 2.03 2.13 2bidA9 PRO 105 HD2 0.03 -0.03 0.00 -0.04 3.68 3.65 2bidA9 PRO 105 HD3 0.02 0.16 0.14 -0.04 3.65 3.93 2bidA9 GLY 106 H 0.03 -0.01 -0.06 -0.55 8.43 7.84 2bidA9 GLY 106 HA2 0.02 0.03 0.23 -0.51 4.01 3.78 2bidA9 GLY 106 HA3 -0.02 0.30 0.92 -0.51 4.01 4.70 2bidA9 LEU 107 H 0.04 0.11 0.14 -0.55 8.37 8.11 2bidA9 LEU 107 HA 0.02 0.21 0.65 -0.75 4.35 4.47 2bidA9 LEU 107 HB2 0.04 0.01 0.12 -0.04 1.64 1.76 2bidA9 LEU 107 HB3 0.03 0.07 0.07 -0.04 1.64 1.76 2bidA9 LEU 107 HG 0.03 -0.16 0.07 -0.04 1.64 1.53 2bidA9 LEU 107 HD13 0.04 0.01 0.10 -0.04 0.93 1.04 2bidA9 LEU 107 HD23 0.02 0.03 0.01 -0.04 0.89 0.91 2bidA9 VAL 108 H 0.06 0.15 0.09 -0.55 8.24 7.98 2bidA9 VAL 108 HA 0.05 0.09 0.35 -0.75 4.13 3.87 2bidA9 VAL 108 HB 0.08 0.01 -0.40 -0.04 2.12 1.77 2bidA9 VAL 108 HG13 0.07 0.03 0.00 -0.04 0.97 1.04 2bidA9 VAL 108 HG23 0.16 0.01 -0.14 -0.04 0.95 0.94 2bidA9 ASN 109 H 0.00 0.06 -0.42 -0.55 8.53 7.63 2bidA9 ASN 109 HA -0.07 0.07 0.26 -0.75 4.76 4.28 2bidA9 ASN 109 HB2 -0.09 0.10 -0.07 -0.04 2.88 2.78 2bidA9 ASN 109 HB3 -0.14 0.05 -0.06 -0.04 2.79 2.60 2bidA9 ASN 109 HD21 -0.42 -0.01 -0.02 -0.04 7.03 6.54 2bidA9 ASN 109 HD22 -1.80 0.09 -0.01 -0.04 7.74 5.98 2bidA9 GLY 110 H -0.02 0.33 -0.31 -0.55 8.43 7.89 2bidA9 GLY 110 HA2 -0.01 0.04 0.40 -0.51 4.01 3.92 2bidA9 GLY 110 HA3 -0.00 0.11 0.35 -0.51 4.01 3.96 2bidA9 LEU 111 H 0.02 0.36 -0.03 -0.55 8.37 8.17 2bidA9 LEU 111 HA 0.02 -0.01 0.41 -0.75 4.35 4.01 2bidA9 LEU 111 HB2 0.03 0.04 0.19 -0.04 1.64 1.86 2bidA9 LEU 111 HB3 0.04 0.08 0.03 -0.04 1.64 1.75 2bidA9 LEU 111 HG 0.03 -0.03 0.06 -0.04 1.64 1.66 2bidA9 LEU 111 HD13 0.04 -0.00 0.01 -0.04 0.93 0.94 2bidA9 LEU 111 HD23 0.04 0.01 -0.09 -0.04 0.89 0.82 2bidA9 ALA 112 H 0.01 0.50 -0.65 -0.55 8.40 7.71 2bidA9 ALA 112 HA 0.03 -0.06 0.53 -0.75 4.34 4.09 2bidA9 ALA 112 HB3 0.02 -0.01 0.04 -0.04 1.41 1.41 2bidA9 LEU 113 H -0.00 0.52 -0.03 -0.55 8.37 8.31 2bidA9 LEU 113 HA -0.00 0.00 0.47 -0.75 4.35 4.06 2bidA9 LEU 113 HB2 -0.01 0.13 0.19 -0.04 1.64 1.92 2bidA9 LEU 113 HB3 -0.01 -0.08 0.08 -0.04 1.64 1.59 2bidA9 LEU 113 HG -0.02 0.11 -0.14 -0.04 1.64 1.54 2bidA9 LEU 113 HD13 -0.02 -0.02 -0.02 -0.04 0.93 0.83 2bidA9 LEU 113 HD23 -0.02 -0.01 -0.06 -0.04 0.89 0.75 2bidA9 GLN 114 H 0.01 0.29 -0.29 -0.55 8.47 7.93 2bidA9 GLN 114 HA 0.00 0.10 0.63 -0.75 4.36 4.34 2bidA9 GLN 114 HB2 0.01 0.02 0.10 -0.04 2.15 2.23 2bidA9 GLN 114 HB3 0.01 0.00 -0.03 -0.04 2.02 1.96 2bidA9 GLN 114 HG2 -0.00 -0.01 -0.05 -0.04 2.40 2.30 2bidA9 GLN 114 HG3 -0.00 -0.03 -0.04 -0.04 2.39 2.28 2bidA9 GLN 114 HE21 -0.01 -0.01 -0.03 -0.04 6.97 6.88 2bidA9 GLN 114 HE22 -0.01 -0.05 -0.04 -0.04 7.69 7.55 2bidA9 LEU 115 H 0.02 0.66 0.10 -0.55 8.37 8.60 2bidA9 LEU 115 HA 0.02 -0.02 0.38 -0.75 4.35 3.97 2bidA9 LEU 115 HB2 0.03 0.34 0.22 -0.04 1.64 2.19 2bidA9 LEU 115 HB3 0.03 -0.03 -0.06 -0.04 1.64 1.53 2bidA9 LEU 115 HG 0.04 -0.03 -0.01 -0.04 1.64 1.59 2bidA9 LEU 115 HD13 0.05 -0.02 -0.12 -0.04 0.93 0.79 2bidA9 LEU 115 HD23 0.03 -0.00 -0.13 -0.04 0.89 0.75 2bidA9 ARG 116 H 0.02 0.39 -0.16 -0.55 8.46 8.15 2bidA9 ARG 116 HA 0.02 -0.11 0.25 -0.75 4.34 3.73 2bidA9 ARG 116 HB2 0.01 0.05 0.12 -0.04 1.90 2.05 2bidA9 ARG 116 HB3 0.01 0.04 0.04 -0.04 1.80 1.84 2bidA9 ARG 116 HG2 0.01 -0.02 -0.05 -0.04 1.67 1.57 2bidA9 ARG 116 HG3 0.00 -0.05 -0.33 -0.04 1.67 1.25 2bidA9 ARG 116 HD2 0.01 -0.01 -0.03 -0.04 3.22 3.14 2bidA9 ARG 116 HD3 0.01 -0.00 -0.05 -0.04 3.22 3.14 2bidA9 ASN 117 H 0.00 0.20 -0.43 -0.55 8.53 7.76 2bidA9 ASN 117 HA 0.00 -0.17 0.31 -0.75 4.76 4.15 2bidA9 ASN 117 HB2 -0.00 0.30 0.18 -0.04 2.88 3.32 2bidA9 ASN 117 HB3 -0.00 -0.10 0.23 -0.04 2.79 2.88 2bidA9 ASN 117 HD21 -0.00 0.03 0.06 -0.04 7.03 7.08 2bidA9 ASN 117 HD22 -0.00 -0.06 0.04 -0.04 7.74 7.68 2bidA9 THR 118 H -0.00 0.03 0.27 -0.55 8.28 8.03 2bidA9 THR 118 HA 0.00 0.11 0.35 -0.75 4.39 4.09 2bidA9 THR 118 HB -0.00 -0.14 0.22 -0.04 4.32 4.35 2bidA9 THR 118 HG23 -0.01 -0.01 0.00 -0.04 1.22 1.16 2bidA9 SER 119 H -0.01 0.10 0.05 -0.55 8.46 8.06 2bidA9 SER 119 HA -0.01 0.01 0.37 -0.75 4.49 4.11 2bidA9 SER 119 HB2 -0.01 -0.02 0.09 -0.04 3.95 3.97 2bidA9 SER 119 HB3 -0.01 0.00 -0.01 -0.04 3.93 3.87 2bidA9 ARG 120 H -0.01 -0.01 -0.69 -0.55 8.46 7.20 2bidA9 ARG 120 HA -0.01 -0.08 0.65 -0.75 4.34 4.14 2bidA9 ARG 120 HB2 -0.01 -0.07 0.07 -0.04 1.90 1.85 2bidA9 ARG 120 HB3 -0.01 0.08 0.16 -0.04 1.80 1.99 2bidA9 ARG 120 HG2 -0.01 0.03 0.01 -0.04 1.67 1.66 2bidA9 ARG 120 HG3 -0.01 -0.04 0.02 -0.04 1.67 1.60 2bidA9 ARG 120 HD2 -0.01 -0.08 -0.24 -0.04 3.22 2.85 2bidA9 ARG 120 HD3 -0.01 0.00 -0.05 -0.04 3.22 3.13 2bidA9 SER 121 H -0.01 0.07 0.16 -0.55 8.46 8.12 2bidA9 SER 121 HA -0.00 0.02 0.48 -0.75 4.49 4.23 2bidA9 SER 121 HB2 0.01 0.58 -0.30 -0.04 3.95 4.19 2bidA9 SER 121 HB3 0.02 -0.19 -0.01 -0.04 3.93 3.70 2bidA9 GLU 122 H -0.00 0.39 0.14 -0.55 8.60 8.58 2bidA9 GLU 122 HA 0.01 0.09 0.37 -0.75 4.29 4.00 2bidA9 GLU 122 HB2 -0.03 0.07 0.21 -0.04 2.09 2.30 2bidA9 GLU 122 HB3 -0.05 0.02 0.02 -0.04 1.99 1.94 2bidA9 GLU 122 HG2 -0.14 0.01 0.03 -0.04 2.34 2.19 2bidA9 GLU 122 HG3 -0.03 0.00 0.08 -0.04 2.34 2.35 2bidA9 GLU 123 H -0.03 0.06 -0.20 -0.55 8.60 7.89 2bidA9 GLU 123 HA -0.05 0.18 0.72 -0.75 4.29 4.39 2bidA9 GLU 123 HB2 -0.03 0.00 0.14 -0.04 2.09 2.17 2bidA9 GLU 123 HB3 -0.03 0.06 -0.03 -0.04 1.99 1.94 2bidA9 GLU 123 HG2 -0.04 0.01 -0.03 -0.04 2.34 2.24 2bidA9 GLU 123 HG3 -0.03 0.04 0.01 -0.04 2.34 2.31 2bidA9 ASP 124 H -0.02 0.03 -0.01 -0.55 8.40 7.84 2bidA9 ASP 124 HA -0.03 0.07 0.31 -0.75 4.63 4.23 2bidA9 ASP 124 HB2 -0.02 -0.14 -0.01 -0.04 2.71 2.50 2bidA9 ASP 124 HB3 -0.01 0.21 -0.21 -0.04 2.70 2.64 2bidA9 ARG 125 H -0.02 0.41 -0.13 -0.55 8.46 8.17 2bidA9 ARG 125 HA -0.01 0.03 0.42 -0.75 4.34 4.02 2bidA9 ARG 125 HB2 0.00 -0.06 0.10 -0.04 1.90 1.90 2bidA9 ARG 125 HB3 0.00 0.04 -0.10 -0.04 1.80 1.70 2bidA9 ARG 125 HG2 0.01 -0.10 0.05 -0.04 1.67 1.59 2bidA9 ARG 125 HG3 0.02 0.05 -0.04 -0.04 1.67 1.66 2bidA9 ARG 125 HD2 0.05 -0.01 -0.04 -0.04 3.22 3.17 2bidA9 ARG 125 HD3 0.04 0.06 -0.10 -0.04 3.22 3.18 2bidA9 ASN 126 H -0.05 0.32 -0.46 -0.55 8.53 7.80 2bidA9 ASN 126 HA -0.15 -0.03 0.44 -0.75 4.76 4.27 2bidA9 ASN 126 HB2 -0.07 0.17 0.49 -0.04 2.88 3.43 2bidA9 ASN 126 HB3 -0.13 -0.07 0.09 -0.04 2.79 2.65 2bidA9 ASN 126 HD21 -0.06 -0.05 0.06 -0.04 7.03 6.94 2bidA9 ASN 126 HD22 -0.04 -0.11 0.01 -0.04 7.74 7.56 2bidA9 ARG 127 H -0.08 0.72 -0.04 -0.55 8.46 8.51 2bidA9 ARG 127 HA -0.13 0.01 0.43 -0.75 4.34 3.89 2bidA9 ARG 127 HB2 -0.06 -0.03 0.09 -0.04 1.90 1.86 2bidA9 ARG 127 HB3 -0.07 -0.03 0.07 -0.04 1.80 1.74 2bidA9 ARG 127 HG2 -0.05 0.24 0.05 -0.04 1.67 1.86 2bidA9 ARG 127 HG3 -0.04 -0.02 -0.14 -0.04 1.67 1.43 2bidA9 ARG 127 HD2 -0.04 -0.04 -0.06 -0.04 3.22 3.04 2bidA9 ARG 127 HD3 -0.03 -0.09 -0.17 -0.04 3.22 2.88 2bidA9 ASP 128 H -0.07 0.15 -0.98 -0.55 8.40 6.96 2bidA9 ASP 128 HA -0.03 0.07 0.57 -0.75 4.63 4.49 2bidA9 ASP 128 HB2 -0.03 0.17 0.37 -0.04 2.71 3.19 2bidA9 ASP 128 HB3 -0.01 -0.05 0.09 -0.04 2.70 2.68 2bidA9 LEU 129 H -0.05 0.93 0.22 -0.55 8.37 8.93 2bidA9 LEU 129 HA 0.04 0.03 0.49 -0.75 4.35 4.16 2bidA9 LEU 129 HB2 -0.02 0.11 0.22 -0.04 1.64 1.92 2bidA9 LEU 129 HB3 0.20 -0.04 0.03 -0.04 1.64 1.78 2bidA9 LEU 129 HG 0.08 0.03 0.02 -0.04 1.64 1.73 2bidA9 LEU 129 HD13 0.09 -0.01 0.07 -0.04 0.93 1.03 2bidA9 LEU 129 HD23 0.03 0.05 0.04 -0.04 0.89 0.97 2bidA9 ALA 130 H -0.27 0.62 0.04 -0.55 8.40 8.24 2bidA9 ALA 130 HA 0.08 -0.02 0.39 -0.75 4.34 4.04 2bidA9 ALA 130 HB3 -0.54 0.01 0.10 -0.04 1.41 0.94 2bidA9 THR 131 H -0.06 0.25 -0.68 -0.55 8.28 7.24 2bidA9 THR 131 HA -0.01 0.02 0.52 -0.75 4.39 4.17 2bidA9 THR 131 HB -0.03 0.17 0.24 -0.04 4.32 4.66 2bidA9 THR 131 HG23 -0.02 -0.04 -0.03 -0.04 1.22 1.09 2bidA9 ALA 132 H 0.00 0.67 -0.06 -0.55 8.40 8.47 2bidA9 ALA 132 HA -0.00 0.01 0.46 -0.75 4.34 4.06 2bidA9 ALA 132 HB3 0.02 -0.03 0.14 -0.04 1.41 1.50 2bidA9 LEU 133 H 0.08 0.99 -0.11 -0.55 8.37 8.78 2bidA9 LEU 133 HA 0.02 0.01 0.49 -0.75 4.35 4.12 2bidA9 LEU 133 HB2 0.23 0.13 0.23 -0.04 1.64 2.19 2bidA9 LEU 133 HB3 0.06 -0.06 0.04 -0.04 1.64 1.64 2bidA9 LEU 133 HG 0.23 0.07 0.01 -0.04 1.64 1.91 2bidA9 LEU 133 HD13 -0.11 -0.00 -0.03 -0.04 0.93 0.75 2bidA9 LEU 133 HD23 0.02 0.03 0.15 -0.04 0.89 1.05 2bidA9 GLU 134 H 0.07 0.55 0.06 -0.55 8.60 8.74 2bidA9 GLU 134 HA -0.00 -0.04 0.29 -0.75 4.29 3.78 2bidA9 GLU 134 HB2 0.03 0.27 0.22 -0.04 2.09 2.57 2bidA9 GLU 134 HB3 -0.00 0.03 -0.05 -0.04 1.99 1.93 2bidA9 GLU 134 HG2 0.01 -0.01 0.03 -0.04 2.34 2.33 2bidA9 GLU 134 HG3 0.03 -0.07 0.06 -0.04 2.34 2.32 2bidA9 GLN 135 H -0.02 0.19 -1.20 -0.55 8.47 6.89 2bidA9 GLN 135 HA -0.05 0.03 0.50 -0.75 4.36 4.08 2bidA9 GLN 135 HB2 -0.03 0.19 0.18 -0.04 2.15 2.46 2bidA9 GLN 135 HB3 -0.04 -0.08 0.00 -0.04 2.02 1.86 2bidA9 GLN 135 HG2 -0.02 -0.01 0.01 -0.04 2.40 2.34 2bidA9 GLN 135 HG3 -0.02 -0.04 -0.01 -0.04 2.39 2.28 2bidA9 GLN 135 HE21 -0.02 0.00 -0.01 -0.04 6.97 6.90 2bidA9 GLN 135 HE22 -0.02 -0.04 -0.01 -0.04 7.69 7.58 2bidA9 LEU 136 H -0.09 0.55 0.21 -0.55 8.37 8.49 2bidA9 LEU 136 HA -0.32 0.05 0.53 -0.75 4.35 3.86 2bidA9 LEU 136 HB2 -0.09 0.04 0.24 -0.04 1.64 1.79 2bidA9 LEU 136 HB3 -0.19 -0.07 0.06 -0.04 1.64 1.39 2bidA9 LEU 136 HG -0.04 0.18 0.14 -0.04 1.64 1.88 2bidA9 LEU 136 HD13 0.04 -0.03 0.01 -0.04 0.93 0.90 2bidA9 LEU 136 HD23 -0.02 -0.02 0.03 -0.04 0.89 0.84 2bidA9 LEU 137 H -0.16 0.89 -0.05 -0.55 8.37 8.51 2bidA9 LEU 137 HA -0.18 0.01 0.40 -0.75 4.35 3.83 2bidA9 LEU 137 HB2 -0.05 0.03 -0.15 -0.04 1.64 1.43 2bidA9 LEU 137 HB3 -0.02 -0.01 -0.12 -0.04 1.64 1.45 2bidA9 LEU 137 HG -0.03 0.05 -0.14 -0.04 1.64 1.47 2bidA9 LEU 137 HD13 -0.03 -0.03 -0.10 -0.04 0.93 0.73 2bidA9 LEU 137 HD23 0.07 -0.01 -0.17 -0.04 0.89 0.74 2bidA9 GLN 138 H -0.15 0.25 -0.65 -0.55 8.47 7.38 2bidA9 GLN 138 HA -0.05 -0.06 0.33 -0.75 4.36 3.83 2bidA9 GLN 138 HB2 -0.08 0.19 0.35 -0.04 2.15 2.57 2bidA9 GLN 138 HB3 -0.06 -0.07 0.01 -0.04 2.02 1.86 2bidA9 GLN 138 HG2 -0.03 -0.10 0.11 -0.04 2.40 2.34 2bidA9 GLN 138 HG3 -0.03 0.05 0.06 -0.04 2.39 2.43 2bidA9 GLN 138 HE21 -0.01 -0.02 0.01 -0.04 6.97 6.90 2bidA9 GLN 138 HE22 -0.01 -0.05 0.01 -0.04 7.69 7.60 2bidA9 ALA 139 H -0.28 0.10 -0.91 -0.55 8.40 6.77 2bidA9 ALA 139 HA 0.01 0.13 0.89 -0.75 4.34 4.62 2bidA9 ALA 139 HB3 0.01 -0.01 0.00 -0.04 1.41 1.37 2bidA9 TYR 140 H -0.18 0.04 -0.02 -0.55 8.29 7.58 2bidA9 TYR 140 HA 0.00 0.09 0.64 -0.75 4.56 4.53 2bidA9 TYR 140 HB2 -0.00 -0.04 0.04 -0.04 3.06 3.01 2bidA9 TYR 140 HB3 -0.00 -0.04 0.13 -0.04 2.98 3.02 2bidA9 TYR 140 HD2 -0.00 -0.06 -0.31 -0.04 7.15 6.74 2bidA9 TYR 140 HE2 0.00 -0.05 -0.03 -0.04 6.85 6.73 2bidA9 PRO 141 HA 0.05 0.00 0.41 -0.51 4.44 4.39 2bidA9 PRO 141 HB2 0.03 -0.03 0.11 -0.04 2.28 2.35 2bidA9 PRO 141 HB3 0.03 -0.01 0.09 -0.04 2.02 2.09 2bidA9 PRO 141 HG2 0.01 0.02 0.11 -0.04 2.03 2.13 2bidA9 PRO 141 HG3 0.03 0.08 0.11 -0.04 2.03 2.20 2bidA9 PRO 141 HD2 0.08 0.07 0.20 -0.04 3.68 3.99 2bidA9 PRO 141 HD3 0.07 0.18 0.24 -0.04 3.65 4.10 2bidA9 ARG 142 H 0.03 0.08 0.23 -0.55 8.46 8.25 2bidA9 ARG 142 HA 0.02 0.17 0.77 -0.75 4.34 4.54 2bidA9 ARG 142 HB2 0.01 0.19 0.02 -0.04 1.90 2.09 2bidA9 ARG 142 HB3 0.01 -0.01 -0.12 -0.04 1.80 1.63 2bidA9 ARG 142 HG2 0.00 -0.09 -0.06 -0.04 1.67 1.48 2bidA9 ARG 142 HG3 0.01 0.00 -0.11 -0.04 1.67 1.53 2bidA9 ARG 142 HD2 -0.01 0.07 -0.40 -0.04 3.22 2.83 2bidA9 ARG 142 HD3 -0.00 0.05 -0.15 -0.04 3.22 3.08 2bidA9 ASP 143 H 0.02 0.02 0.12 -0.55 8.40 8.01 2bidA9 ASP 143 HA 0.01 0.11 0.35 -0.75 4.63 4.34 2bidA9 ASP 143 HB2 0.01 -0.05 0.13 -0.04 2.71 2.76 2bidA9 ASP 143 HB3 0.01 0.05 -0.06 -0.04 2.70 2.66 2bidA9 MET 144 H 0.01 -0.06 -0.57 -0.55 8.47 7.31 2bidA9 MET 144 HA 0.01 0.11 0.43 -0.75 4.52 4.32 2bidA9 MET 144 HB2 0.01 -0.03 -0.02 -0.04 2.15 2.07 2bidA9 MET 144 HB3 0.01 -0.00 0.05 -0.04 2.03 2.05 2bidA9 MET 144 HG2 0.01 0.04 -0.00 -0.04 2.63 2.63 2bidA9 MET 144 HG3 0.01 -0.01 -0.02 -0.04 2.56 2.50 2bidA9 MET 144 HE3 0.01 0.00 0.01 -0.04 2.10 2.08 2bidA9 GLU 145 H 0.01 0.20 -0.09 -0.55 8.60 8.18 2bidA9 GLU 145 HA 0.00 0.14 0.57 -0.75 4.29 4.25 2bidA9 GLU 145 HB2 0.01 -0.15 0.00 -0.04 2.09 1.92 2bidA9 GLU 145 HB3 0.01 0.20 -0.10 -0.04 1.99 2.06 2bidA9 GLU 145 HG2 0.01 -0.02 0.00 -0.04 2.34 2.29 2bidA9 GLU 145 HG3 0.02 -0.13 -0.03 -0.04 2.34 2.16 2bidA9 LYS 146 H -0.01 0.21 0.12 -0.55 8.42 8.19 2bidA9 LYS 146 HA -0.02 0.21 0.66 -0.75 4.32 4.41 2bidA9 LYS 146 HB2 -0.04 0.00 0.10 -0.04 1.87 1.90 2bidA9 LYS 146 HB3 -0.08 -0.01 -0.01 -0.04 1.79 1.65 2bidA9 LYS 146 HG2 -0.02 0.02 -0.02 -0.04 1.46 1.40 2bidA9 LYS 146 HG3 -0.01 0.06 -0.03 -0.04 1.46 1.44 2bidA9 LYS 146 HD2 0.00 0.11 -0.03 -0.04 1.69 1.72 2bidA9 LYS 146 HD3 -0.01 -0.04 0.01 -0.04 1.68 1.59 2bidA9 LYS 146 HE2 -0.00 -0.02 -0.03 -0.04 2.99 2.90 2bidA9 LYS 146 HE3 0.00 0.03 -0.04 -0.04 2.99 2.94 2bidA9 GLU 147 H -0.02 0.08 -0.00 -0.55 8.60 8.11 2bidA9 GLU 147 HA -0.13 0.07 0.33 -0.75 4.29 3.81 2bidA9 GLU 147 HB2 0.10 -0.08 0.07 -0.04 2.09 2.14 2bidA9 GLU 147 HB3 0.15 0.05 0.03 -0.04 1.99 2.18 2bidA9 GLU 147 HG2 0.00 0.02 0.09 -0.04 2.34 2.41 2bidA9 GLU 147 HG3 0.02 -0.06 0.08 -0.04 2.34 2.34 2bidA9 LYS 148 H 0.07 0.09 -0.19 -0.55 8.42 7.83 2bidA9 LYS 148 HA 0.32 0.15 0.36 -0.75 4.32 4.40 2bidA9 LYS 148 HB2 0.06 -0.01 0.08 -0.04 1.87 1.95 2bidA9 LYS 148 HB3 0.04 0.00 0.06 -0.04 1.79 1.86 2bidA9 LYS 148 HG2 0.10 0.04 0.01 -0.04 1.46 1.56 2bidA9 LYS 148 HG3 0.04 0.01 0.01 -0.04 1.46 1.47 2bidA9 LYS 148 HD2 0.02 0.01 -0.05 -0.04 1.69 1.63 2bidA9 LYS 148 HD3 0.01 -0.01 -0.04 -0.04 1.68 1.60 2bidA9 LYS 148 HE2 -0.00 0.02 -0.02 -0.04 2.99 2.95 2bidA9 LYS 148 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.93 2bidA9 THR 149 H 0.02 0.15 -0.07 -0.55 8.28 7.83 2bidA9 THR 149 HA 0.02 0.02 0.32 -0.75 4.39 4.00 2bidA9 THR 149 HB 0.04 0.05 -0.02 -0.04 4.32 4.35 2bidA9 THR 149 HG23 0.07 0.01 0.03 -0.04 1.22 1.29 2bidA9 MET 150 H -0.07 0.70 -0.18 -0.55 8.47 8.38 2bidA9 MET 150 HA -0.09 -0.03 0.41 -0.75 4.52 4.06 2bidA9 MET 150 HB2 -0.13 -0.08 0.08 -0.04 2.15 1.98 2bidA9 MET 150 HB3 -0.31 -0.02 -0.04 -0.04 2.03 1.61 2bidA9 MET 150 HG2 -0.57 -0.01 -0.12 -0.04 2.63 1.89 2bidA9 MET 150 HG3 -0.14 -0.05 0.01 -0.04 2.56 2.34 2bidA9 MET 150 HE3 0.10 0.00 -0.01 -0.04 2.10 2.15 2bidA9 LEU 151 H -0.35 0.74 0.06 -0.55 8.37 8.27 2bidA9 LEU 151 HA -0.40 -0.04 0.47 -0.75 4.35 3.62 2bidA9 LEU 151 HB2 -1.46 0.27 0.24 -0.04 1.64 0.65 2bidA9 LEU 151 HB3 -1.37 -0.02 -0.01 -0.04 1.64 0.19 2bidA9 LEU 151 HG -1.34 -0.06 0.03 -0.04 1.64 0.22 2bidA9 LEU 151 HD13 -0.51 -0.03 -0.06 -0.04 0.93 0.30 2bidA9 LEU 151 HD23 -0.54 -0.03 0.09 -0.04 0.89 0.37 2bidA9 VAL 152 H -0.08 0.87 0.15 -0.55 8.24 8.64 2bidA9 VAL 152 HA 0.06 -0.00 0.27 -0.75 4.13 3.71 2bidA9 VAL 152 HB 0.02 0.05 -0.03 -0.04 2.12 2.12 2bidA9 VAL 152 HG13 0.02 -0.02 -0.22 -0.04 0.97 0.72 2bidA9 VAL 152 HG23 0.11 -0.07 -0.09 -0.04 0.95 0.86 2bidA9 LEU 153 H -0.02 0.45 -0.41 -0.55 8.37 7.84 2bidA9 LEU 153 HA 0.03 0.02 0.44 -0.75 4.35 4.09 2bidA9 LEU 153 HB2 0.03 0.43 0.23 -0.04 1.64 2.29 2bidA9 LEU 153 HB3 0.03 -0.08 0.15 -0.04 1.64 1.70 2bidA9 LEU 153 HG 0.07 -0.02 0.02 -0.04 1.64 1.66 2bidA9 LEU 153 HD13 0.14 -0.01 -0.00 -0.04 0.93 1.02 2bidA9 LEU 153 HD23 0.06 -0.01 -0.04 -0.04 0.89 0.85 2bidA9 ALA 154 H -0.01 0.40 0.14 -0.55 8.40 8.39 2bidA9 ALA 154 HA 0.06 -0.05 0.36 -0.75 4.34 3.96 2bidA9 ALA 154 HB3 0.08 0.10 0.11 -0.04 1.41 1.65 2bidA9 LEU 155 H -0.04 0.79 -0.23 -0.55 8.37 8.35 2bidA9 LEU 155 HA 0.09 -0.09 0.36 -0.75 4.35 3.96 2bidA9 LEU 155 HB2 -0.02 0.22 -0.03 -0.04 1.64 1.78 2bidA9 LEU 155 HB3 -0.01 -0.09 -0.04 -0.04 1.64 1.45 2bidA9 LEU 155 HG -0.23 -0.12 -0.03 -0.04 1.64 1.21 2bidA9 LEU 155 HD13 0.08 -0.01 -0.03 -0.04 0.93 0.94 2bidA9 LEU 155 HD23 -0.02 -0.03 0.06 -0.04 0.89 0.87 2bidA9 LEU 156 H 0.04 0.56 -0.13 -0.55 8.37 8.29 2bidA9 LEU 156 HA 0.11 -0.03 0.36 -0.75 4.35 4.04 2bidA9 LEU 156 HB2 0.04 0.33 0.37 -0.04 1.64 2.34 2bidA9 LEU 156 HB3 0.06 -0.11 -0.02 -0.04 1.64 1.53 2bidA9 LEU 156 HG 0.06 -0.06 0.04 -0.04 1.64 1.65 2bidA9 LEU 156 HD13 0.02 -0.03 0.05 -0.04 0.93 0.93 2bidA9 LEU 156 HD23 0.03 -0.02 -0.01 -0.04 0.89 0.85 2bidA9 LEU 157 H 0.07 0.55 -0.16 -0.55 8.37 8.28 2bidA9 LEU 157 HA 0.06 -0.06 0.34 -0.75 4.35 3.94 2bidA9 LEU 157 HB2 0.07 0.25 0.15 -0.04 1.64 2.07 2bidA9 LEU 157 HB3 0.06 -0.07 0.01 -0.04 1.64 1.59 2bidA9 LEU 157 HG 0.05 -0.06 -0.00 -0.04 1.64 1.59 2bidA9 LEU 157 HD13 0.05 0.06 -0.09 -0.04 0.93 0.91 2bidA9 LEU 157 HD23 0.05 -0.01 -0.09 -0.04 0.89 0.79 2bidA9 ALA 158 H 0.10 0.49 -0.32 -0.55 8.40 8.12 2bidA9 ALA 158 HA 0.08 -0.01 0.43 -0.75 4.34 4.08 2bidA9 ALA 158 HB3 0.12 -0.00 0.16 -0.04 1.41 1.64 2bidA9 LYS 159 H 0.20 0.43 0.10 -0.55 8.42 8.60 2bidA9 LYS 159 HA -0.03 -0.07 0.27 -0.75 4.32 3.73 2bidA9 LYS 159 HB2 -0.17 -0.06 0.04 -0.04 1.87 1.64 2bidA9 LYS 159 HB3 0.46 0.11 0.09 -0.04 1.79 2.40 2bidA9 LYS 159 HG2 0.10 -0.01 -0.12 -0.04 1.46 1.39 2bidA9 LYS 159 HG3 0.40 0.00 -0.04 -0.04 1.46 1.78 2bidA9 LYS 159 HD2 0.18 0.07 -0.03 -0.04 1.69 1.87 2bidA9 LYS 159 HD3 0.12 -0.01 -0.46 -0.04 1.68 1.29 2bidA9 LYS 159 HE2 0.10 -0.03 -0.11 -0.04 2.99 2.91 2bidA9 LYS 159 HE3 0.15 0.05 -0.07 -0.04 2.99 3.07 2bidA9 LYS 160 H 0.11 0.44 -0.95 -0.55 8.42 7.47 2bidA9 LYS 160 HA 0.08 0.00 0.35 -0.75 4.32 4.00 2bidA9 LYS 160 HB2 0.08 0.16 0.24 -0.04 1.87 2.31 2bidA9 LYS 160 HB3 0.07 -0.22 0.06 -0.04 1.79 1.66 2bidA9 LYS 160 HG2 0.06 -0.10 -0.02 -0.04 1.46 1.36 2bidA9 LYS 160 HG3 0.08 0.08 -0.07 -0.04 1.46 1.50 2bidA9 LYS 160 HD2 0.06 -0.05 -0.69 -0.04 1.69 0.97 2bidA9 LYS 160 HD3 0.06 -0.12 -0.08 -0.04 1.68 1.50 2bidA9 LYS 160 HE2 0.05 0.04 -0.05 -0.04 2.99 2.99 2bidA9 LYS 160 HE3 0.05 0.01 -0.10 -0.04 2.99 2.91 2bidA9 VAL 161 H 0.07 0.64 0.15 -0.55 8.24 8.55 2bidA9 VAL 161 HA 0.08 -0.13 0.23 -0.75 4.13 3.56 2bidA9 VAL 161 HB 0.05 -0.01 -0.02 -0.04 2.12 2.09 2bidA9 VAL 161 HG13 0.05 0.12 0.09 -0.04 0.97 1.20 2bidA9 VAL 161 HG23 0.05 -0.04 -0.17 -0.04 0.95 0.75 2bidA9 ALA 162 H 0.07 0.39 -0.48 -0.55 8.40 7.84 2bidA9 ALA 162 HA 0.10 0.16 0.28 -0.75 4.34 4.13 2bidA9 ALA 162 HB3 0.10 -0.02 -0.06 -0.04 1.41 1.39 2bidA9 SER 163 H 0.07 0.72 -0.42 -0.55 8.46 8.28 2bidA9 SER 163 HA -0.01 0.04 0.33 -0.75 4.49 4.09 2bidA9 SER 163 HB2 0.04 0.13 0.24 -0.04 3.95 4.31 2bidA9 SER 163 HB3 0.02 -0.15 0.01 -0.04 3.93 3.76 2bidA9 HIS 164 H 0.13 0.27 -0.11 -0.55 8.41 8.15 2bidA9 HIS 164 HA 0.00 0.14 0.69 -0.75 4.63 4.70 2bidA9 HIS 164 HB2 0.02 -0.10 0.06 -0.04 3.26 3.19 2bidA9 HIS 164 HB3 0.01 -0.04 -0.06 -0.04 3.20 3.08 2bidA9 HIS 164 HD2 0.00 0.00 0.06 -0.04 6.97 6.99 2bidA9 HIS 164 HE1 0.00 0.13 0.00 -0.04 7.75 7.85 2bidA9 THR 165 H 0.12 1.11 0.08 -0.55 8.28 9.04 2bidA9 THR 165 HA 0.08 0.21 0.85 -0.75 4.39 4.78 2bidA9 THR 165 HB 0.07 -0.08 0.01 -0.04 4.32 4.28 2bidA9 THR 165 HG23 0.04 -0.04 -0.11 -0.04 1.22 1.08 2bidA9 PRO 166 HA 0.29 0.17 0.47 -0.51 4.44 4.86 2bidA9 PRO 166 HB2 0.21 -0.07 0.26 -0.04 2.28 2.65 2bidA9 PRO 166 HB3 0.03 0.17 0.08 -0.04 2.02 2.25 2bidA9 PRO 166 HG2 0.06 -0.08 0.02 -0.04 2.03 2.00 2bidA9 PRO 166 HG3 0.01 0.09 0.07 -0.04 2.03 2.15 2bidA9 PRO 166 HD2 0.06 -0.01 0.16 -0.04 3.68 3.85 2bidA9 PRO 166 HD3 0.05 0.47 -0.17 -0.04 3.65 3.96 2bidA9 SER 167 H 0.08 0.37 -0.73 -0.55 8.46 7.63 2bidA9 SER 167 HA 0.02 0.11 0.64 -0.75 4.49 4.51 2bidA9 SER 167 HB2 0.04 0.09 -0.25 -0.04 3.95 3.79 2bidA9 SER 167 HB3 0.03 0.03 -0.07 -0.04 3.93 3.88 2bidA9 LEU 168 H 0.04 0.29 0.10 -0.55 8.37 8.25 2bidA9 LEU 168 HA -0.01 0.27 0.82 -0.75 4.35 4.68 2bidA9 LEU 168 HB2 0.04 0.17 0.01 -0.04 1.64 1.83 2bidA9 LEU 168 HB3 0.03 -0.09 0.02 -0.04 1.64 1.56 2bidA9 LEU 168 HG 0.02 0.05 -0.20 -0.04 1.64 1.47 2bidA9 LEU 168 HD13 0.03 -0.01 -0.06 -0.04 0.93 0.85 2bidA9 LEU 168 HD23 0.02 0.00 -0.38 -0.04 0.89 0.48 2bidA9 LEU 169 H -0.06 0.14 -0.16 -0.55 8.37 7.74 2bidA9 LEU 169 HA -0.00 0.12 0.27 -0.75 4.35 3.99 2bidA9 LEU 169 HB2 -0.33 -0.06 0.02 -0.04 1.64 1.22 2bidA9 LEU 169 HB3 -0.75 0.05 -0.06 -0.04 1.64 0.84 2bidA9 LEU 169 HG -0.19 -0.01 -0.03 -0.04 1.64 1.37 2bidA9 LEU 169 HD13 -0.48 0.04 -0.09 -0.04 0.93 0.36 2bidA9 LEU 169 HD23 -0.36 0.03 -0.08 -0.04 0.89 0.44 2bidA9 ARG 170 H -0.34 0.18 -0.13 -0.55 8.46 7.61 2bidA9 ARG 170 HA -0.52 0.02 0.29 -0.75 4.34 3.38 2bidA9 ARG 170 HB2 -0.02 0.06 -0.10 -0.04 1.90 1.79 2bidA9 ARG 170 HB3 -0.19 0.04 0.06 -0.04 1.80 1.67 2bidA9 ARG 170 HG2 -0.13 0.06 -0.05 -0.04 1.67 1.51 2bidA9 ARG 170 HG3 -0.12 -0.20 -0.20 -0.04 1.67 1.11 2bidA9 ARG 170 HD2 -0.03 0.09 -0.07 -0.04 3.22 3.16 2bidA9 ARG 170 HD3 -0.01 0.02 -0.14 -0.04 3.22 3.06 2bidA9 ASP 171 H -0.05 0.07 -0.69 -0.55 8.40 7.18 2bidA9 ASP 171 HA 0.10 -0.03 0.40 -0.75 4.63 4.34 2bidA9 ASP 171 HB2 0.01 -0.05 0.05 -0.04 2.71 2.68 2bidA9 ASP 171 HB3 0.03 -0.00 -0.07 -0.04 2.70 2.62 2bidA9 VAL 172 H 0.03 0.93 0.16 -0.55 8.24 8.81 2bidA9 VAL 172 HA 0.07 -0.02 0.36 -0.75 4.13 3.79 2bidA9 VAL 172 HB 0.08 -0.00 -0.04 -0.04 2.12 2.11 2bidA9 VAL 172 HG13 0.00 0.01 -0.46 -0.04 0.97 0.48 2bidA9 VAL 172 HG23 0.05 0.01 -0.19 -0.04 0.95 0.77 2bidA9 PHE 173 H 0.22 1.05 -0.14 -0.55 8.34 8.92 2bidA9 PHE 173 HA -0.19 -0.00 0.30 -0.75 4.62 3.97 2bidA9 PHE 173 HB2 -0.45 0.12 0.01 -0.04 3.15 2.79 2bidA9 PHE 173 HB3 -0.50 -0.01 -0.06 -0.04 3.06 2.44 2bidA9 PHE 173 HD2 -0.52 0.05 -0.12 -0.04 7.28 6.65 2bidA9 PHE 173 HE2 -0.70 0.02 -0.12 -0.04 7.38 6.54 2bidA9 PHE 173 HZ -0.18 0.06 -0.08 -0.04 7.32 7.07 2bidA9 HIS 174 H -0.23 0.56 -0.05 -0.55 8.41 8.14 2bidA9 HIS 174 HA 0.06 -0.05 0.35 -0.75 4.63 4.24 2bidA9 HIS 174 HB2 0.03 0.15 0.10 -0.04 3.26 3.50 2bidA9 HIS 174 HB3 0.03 -0.07 0.06 -0.04 3.20 3.17 2bidA9 HIS 174 HD2 0.03 -0.06 -0.04 -0.04 6.97 6.86 2bidA9 HIS 174 HE1 -0.04 -0.03 -0.01 -0.04 7.75 7.63 2bidA9 THR 175 H 0.13 0.47 -0.54 -0.55 8.28 7.79 2bidA9 THR 175 HA 0.10 -0.05 0.35 -0.75 4.39 4.04 2bidA9 THR 175 HB 0.10 0.26 0.24 -0.04 4.32 4.88 2bidA9 THR 175 HG23 0.10 -0.03 -0.06 -0.04 1.22 1.19 2bidA9 THR 176 H 0.13 0.59 -0.08 -0.55 8.28 8.37 2bidA9 THR 176 HA 0.11 0.08 0.68 -0.75 4.39 4.50 2bidA9 THR 176 HB 0.11 -0.05 0.11 -0.04 4.32 4.45 2bidA9 THR 176 HG23 0.30 0.05 0.07 -0.04 1.22 1.59 2bidA9 VAL 177 H 0.12 0.38 -0.16 -0.55 8.24 8.02 2bidA9 VAL 177 HA 0.10 0.06 0.69 -0.75 4.13 4.23 2bidA9 VAL 177 HB 0.13 -0.00 -0.03 -0.04 2.12 2.18 2bidA9 VAL 177 HG13 0.09 -0.03 -0.13 -0.04 0.97 0.86 2bidA9 VAL 177 HG23 0.02 0.04 -0.12 -0.04 0.95 0.85 2bidA9 ASN 178 H 0.14 1.22 0.14 -0.55 8.53 9.48 2bidA9 ASN 178 HA 0.09 0.06 0.50 -0.75 4.76 4.65 2bidA9 ASN 178 HB2 0.11 0.29 0.13 -0.04 2.88 3.37 2bidA9 ASN 178 HB3 0.05 -0.02 0.06 -0.04 2.79 2.84 2bidA9 ASN 178 HD21 0.02 0.01 -0.01 -0.04 7.03 7.01 2bidA9 ASN 178 HD22 -0.08 -0.01 -0.01 -0.04 7.74 7.60 2bidA9 PHE 179 H 0.18 0.35 0.03 -0.55 8.34 8.35 2bidA9 PHE 179 HA -0.00 0.02 0.31 -0.75 4.62 4.20 2bidA9 PHE 179 HB2 -0.00 0.18 0.18 -0.04 3.15 3.46 2bidA9 PHE 179 HB3 -0.04 0.01 -0.03 -0.04 3.06 2.97 2bidA9 PHE 179 HD2 -0.02 0.02 0.06 -0.04 7.28 7.29 2bidA9 PHE 179 HE2 -0.03 0.01 -0.12 -0.04 7.38 7.20 2bidA9 PHE 179 HZ -0.03 0.03 0.06 -0.04 7.32 7.35 2bidA9 ILE 180 H 0.14 0.14 -0.86 -0.55 8.25 7.12 2bidA9 ILE 180 HA -0.01 -0.04 0.45 -0.75 4.18 3.83 2bidA9 ILE 180 HB 0.07 0.18 0.06 -0.04 1.89 2.16 2bidA9 ILE 180 HG12 0.07 -0.09 0.13 -0.04 1.49 1.56 2bidA9 ILE 180 HG13 -0.20 -0.08 0.01 -0.04 1.21 0.89 2bidA9 ILE 180 HG23 0.09 -0.14 -0.37 -0.04 0.93 0.47 2bidA9 ILE 180 HD13 -0.08 0.03 0.10 -0.04 0.88 0.88 2bidA9 ASN 181 H 0.09 0.54 -0.01 -0.55 8.53 8.60 2bidA9 ASN 181 HA 0.06 -0.09 0.29 -0.75 4.76 4.27 2bidA9 ASN 181 HB2 0.08 0.15 0.30 -0.04 2.88 3.37 2bidA9 ASN 181 HB3 0.06 -0.04 -0.03 -0.04 2.79 2.74 2bidA9 ASN 181 HD21 0.08 -0.10 0.12 -0.04 7.03 7.08 2bidA9 ASN 181 HD22 0.08 -0.13 0.07 -0.04 7.74 7.72 2bidA9 GLN 182 H 0.10 0.59 -0.66 -0.55 8.47 7.95 2bidA9 GLN 182 HA 0.05 -0.02 0.31 -0.75 4.36 3.94 2bidA9 GLN 182 HB2 0.16 0.32 0.03 -0.04 2.15 2.61 2bidA9 GLN 182 HB3 0.09 -0.06 -0.05 -0.04 2.02 1.96 2bidA9 GLN 182 HG2 0.03 -0.03 0.00 -0.04 2.40 2.36 2bidA9 GLN 182 HG3 0.05 -0.00 -0.16 -0.04 2.39 2.24 2bidA9 GLN 182 HE21 0.18 0.15 0.05 -0.04 6.97 7.30 2bidA9 GLN 182 HE22 -0.08 -0.04 -0.01 -0.04 7.69 7.52 2bidA9 ASN 183 H 0.07 0.52 -0.16 -0.55 8.53 8.41 2bidA9 ASN 183 HA 0.04 0.08 0.52 -0.75 4.76 4.65 2bidA9 ASN 183 HB2 0.03 -0.07 -0.07 -0.04 2.88 2.74 2bidA9 ASN 183 HB3 0.03 0.01 0.17 -0.04 2.79 2.96 2bidA9 ASN 183 HD21 0.05 -0.05 -0.12 -0.04 7.03 6.88 2bidA9 ASN 183 HD22 0.04 -0.01 -0.02 -0.04 7.74 7.70 2bidA9 LEU 184 H 0.04 0.24 0.25 -0.55 8.37 8.34 2bidA9 LEU 184 HA 0.02 0.10 0.66 -0.75 4.35 4.38 2bidA9 LEU 184 HB2 -0.07 0.12 0.20 -0.04 1.64 1.85 2bidA9 LEU 184 HB3 -0.06 -0.05 0.29 -0.04 1.64 1.77 2bidA9 LEU 184 HG -0.11 0.01 0.04 -0.04 1.64 1.54 2bidA9 LEU 184 HD13 0.05 -0.04 0.05 -0.04 0.93 0.95 2bidA9 LEU 184 HD23 -0.00 0.00 -0.01 -0.04 0.89 0.84 2bidA9 ARG 185 H 0.04 0.52 -0.62 -0.55 8.46 7.85 2bidA9 ARG 185 HA 0.07 0.04 0.23 -0.75 4.34 3.92 2bidA9 ARG 185 HB2 0.04 -0.00 -0.04 -0.04 1.90 1.86 2bidA9 ARG 185 HB3 0.05 0.03 -0.00 -0.04 1.80 1.84 2bidA9 ARG 185 HG2 0.05 0.04 -0.21 -0.04 1.67 1.52 2bidA9 ARG 185 HG3 0.04 0.07 -0.02 -0.04 1.67 1.72 2bidA9 ARG 185 HD2 0.05 -0.01 -0.03 -0.04 3.22 3.18 2bidA9 ARG 185 HD3 0.05 0.00 0.05 -0.04 3.22 3.28 2bidA9 THR 186 H 0.05 0.19 -0.16 -0.55 8.28 7.81 2bidA9 THR 186 HA 0.02 0.09 0.35 -0.75 4.39 4.11 2bidA9 THR 186 HB 0.03 -0.00 -0.01 -0.04 4.32 4.30 2bidA9 THR 186 HG23 0.01 0.01 0.02 -0.04 1.22 1.22 2bidA9 TYR 187 H 0.14 0.30 -0.75 -0.55 8.29 7.43 2bidA9 TYR 187 HA -0.03 0.12 0.52 -0.75 4.56 4.41 2bidA9 TYR 187 HB2 -0.05 -0.10 0.03 -0.04 3.06 2.89 2bidA9 TYR 187 HB3 -0.05 0.22 0.18 -0.04 2.98 3.29 2bidA9 TYR 187 HD2 -0.06 -0.14 -0.23 -0.04 7.15 6.69 2bidA9 TYR 187 HE2 -0.09 -0.05 -0.05 -0.04 6.85 6.61 2bidA9 VAL 188 H 0.26 0.29 0.05 -0.55 8.24 8.29 2bidA9 VAL 188 HA 0.01 0.08 0.37 -0.75 4.13 3.83 2bidA9 VAL 188 HB 0.07 0.04 0.09 -0.04 2.12 2.27 2bidA9 VAL 188 HG13 0.04 0.00 -0.02 -0.04 0.97 0.96 2bidA9 VAL 188 HG23 0.17 0.03 0.13 -0.04 0.95 1.24 2bidA9 ARG 189 H -0.00 0.30 -0.46 -0.55 8.46 7.75 2bidA9 ARG 189 HA -0.02 -0.01 0.23 -0.75 4.34 3.78 2bidA9 ARG 189 HB2 -0.01 0.07 -0.03 -0.04 1.90 1.89 2bidA9 ARG 189 HB3 -0.03 0.04 -0.11 -0.04 1.80 1.66 2bidA9 ARG 189 HG2 0.00 -0.07 0.03 -0.04 1.67 1.59 2bidA9 ARG 189 HG3 0.01 0.06 0.01 -0.04 1.67 1.71 2bidA9 ARG 189 HD2 -0.01 -0.01 -0.02 -0.04 3.22 3.14 2bidA9 ARG 189 HD3 0.00 -0.04 -0.01 -0.04 3.22 3.14 2bidA9 SER 190 H -0.20 0.70 -0.75 -0.55 8.46 7.66 2bidA9 SER 190 HA -0.13 0.02 0.55 -0.75 4.49 4.17 2bidA9 SER 190 HB2 -0.48 0.06 -0.04 -0.04 3.95 3.45 2bidA9 SER 190 HB3 -0.19 -0.10 0.01 -0.04 3.93 3.61 2bidA9 LEU 191 H -0.38 0.33 -0.01 -0.55 8.37 7.77 2bidA9 LEU 191 HA -0.25 0.08 -0.06 -0.75 4.35 3.37 2bidA9 LEU 191 HB2 -0.13 0.17 0.16 -0.04 1.64 1.79 2bidA9 LEU 191 HB3 -0.19 0.01 -0.10 -0.04 1.64 1.32 2bidA9 LEU 191 HG -0.30 -0.03 -0.02 -0.04 1.64 1.25 2bidA9 LEU 191 HD13 0.03 -0.04 -0.00 -0.04 0.93 0.88 2bidA9 LEU 191 HD23 -0.22 0.05 0.00 -0.04 0.89 0.68 2bidA9 ALA 192 H -0.10 0.33 -0.68 -0.55 8.40 7.41 2bidA9 ALA 192 HA -0.03 0.15 0.63 -0.75 4.34 4.33 2bidA9 ALA 192 HB3 -0.01 0.00 -0.01 -0.04 1.41 1.35 2bidA9 ARG 193 H -0.07 0.23 -0.08 -0.55 8.46 7.99 2bidA9 ARG 193 HA -0.03 0.01 0.43 -0.75 4.34 4.00 2bidA9 ARG 193 HB2 -0.06 0.27 0.31 -0.04 1.90 2.38 2bidA9 ARG 193 HB3 -0.06 -0.04 -0.01 -0.04 1.80 1.65 2bidA9 ARG 193 HG2 -0.02 -0.03 0.09 -0.04 1.67 1.67 2bidA9 ARG 193 HG3 -0.03 0.00 0.03 -0.04 1.67 1.63 2bidA9 ARG 193 HD2 -0.03 -0.00 -0.04 -0.04 3.22 3.10 2bidA9 ARG 193 HD3 -0.02 -0.03 -0.01 -0.04 3.22 3.11 2bidA9 ASN 194 H -0.09 0.79 -0.27 -0.55 8.53 8.42 2bidA9 ASN 194 HA -0.04 0.23 0.84 -0.75 4.76 5.04 2bidA9 ASN 194 HB2 -0.09 -0.00 -0.13 -0.04 2.88 2.62 2bidA9 ASN 194 HB3 -0.08 -0.25 -0.10 -0.04 2.79 2.32 2bidA9 ASN 194 HD21 -0.03 0.02 -0.01 -0.04 7.03 6.97 2bidA9 ASN 194 HD22 -0.05 -0.04 -0.05 -0.04 7.74 7.55 2bidA9 GLY 195 H -0.07 0.07 -0.53 -0.55 8.43 7.36 2bidA9 GLY 195 HA2 -0.04 0.03 0.30 -0.51 4.01 3.80 2bidA9 GLY 195 HA3 -0.03 0.04 0.55 -0.51 4.01 4.06 2bidA9 MET 196 H -0.09 0.09 -0.89 -0.55 8.47 7.04 2bidA9 MET 196 HA -0.13 0.27 0.88 -0.75 4.52 4.79 2bidA9 MET 196 HB2 -0.06 0.05 -0.09 -0.04 2.15 2.01 2bidA9 MET 196 HB3 -0.06 -0.17 0.07 -0.04 2.03 1.83 2bidA9 MET 196 HG2 -0.03 -0.04 -0.14 -0.04 2.63 2.38 2bidA9 MET 196 HG3 -0.06 0.06 -0.01 -0.04 2.56 2.50 2bidA9 MET 196 HE3 -0.01 -0.00 -0.04 -0.04 2.10 2.01 2bidA9 ASP 197 H -0.08 0.16 -0.09 -0.55 8.40 7.84 2bidA9 ASP 197 HA -0.04 0.07 0.07 -0.75 4.63 3.98 2bidA9 ASP 197 HB2 -0.10 0.02 -0.05 -0.04 2.71 2.54 2bidA9 ASP 197 HB3 -0.08 -0.01 -0.01 -0.04 2.70 2.55