============================================================================= 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 7.613 37.989 24.471 -99.200 -91.000 PHE 26 1.000 3.195 42.783 33.042 -99.200 -91.000 PHE 35 1.000 16.622 37.015 37.279 -99.200 -91.000 HIS 44 0.900 14.790 29.000 21.297 -99.200 -91.000 TRP 53 1.040 13.706 38.001 16.744 -99.200 -91.000 TRP6 53 1.020 14.943 39.368 18.215 -99.200 -91.000 TYR 56 0.840 23.887 32.455 14.395 -99.200 -91.000 HIS 68 0.900 37.036 59.447 15.660 -99.200 -91.000 HIS 91 0.900 7.788 55.680 32.207 -99.200 -91.000 TYR 140 0.840 -11.567 45.074 47.548 -99.200 -91.000 HIS 164 0.900 11.215 37.453 47.103 -99.200 -91.000 PHE 173 1.000 6.818 37.015 29.397 -99.200 -91.000 HIS 174 0.900 2.495 31.248 28.886 -99.200 -91.000 PHE 179 1.000 -8.874 36.331 35.749 -99.200 -91.000 TYR 187 0.840 -6.753 45.134 31.880 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bidA15 GLY 1 HA2 -0.01 -0.05 0.18 -0.51 4.01 3.61 2bidA15 GLY 1 HA3 -0.01 0.03 0.14 -0.51 4.01 3.65 2bidA15 SER 2 H -0.01 0.14 0.04 -0.55 8.46 8.09 2bidA15 SER 2 HA -0.01 0.02 0.41 -0.75 4.49 4.15 2bidA15 SER 2 HB2 -0.01 -0.03 -0.33 -0.04 3.95 3.55 2bidA15 SER 2 HB3 -0.01 0.11 0.39 -0.04 3.93 4.38 2bidA15 MET 3 H -0.01 0.64 -0.37 -0.55 8.47 8.18 2bidA15 MET 3 HA -0.01 0.22 0.81 -0.75 4.52 4.78 2bidA15 MET 3 HB2 -0.00 0.04 0.05 -0.04 2.15 2.20 2bidA15 MET 3 HB3 -0.00 -0.01 0.16 -0.04 2.03 2.13 2bidA15 MET 3 HG2 -0.00 0.05 0.01 -0.04 2.63 2.65 2bidA15 MET 3 HG3 -0.00 -0.02 -0.12 -0.04 2.56 2.37 2bidA15 MET 3 HE3 -0.00 -0.00 -0.01 -0.04 2.10 2.04 2bidA15 ASP 4 H -0.01 -0.00 -0.44 -0.55 8.40 7.41 2bidA15 ASP 4 HA -0.00 0.04 0.36 -0.75 4.63 4.27 2bidA15 ASP 4 HB2 -0.01 -0.08 0.04 -0.04 2.71 2.62 2bidA15 ASP 4 HB3 -0.01 -0.00 -0.07 -0.04 2.70 2.58 2bidA15 CYS 5 H -0.00 0.14 0.06 -0.55 8.50 8.14 2bidA15 CYS 5 HA -0.01 -0.03 0.34 -0.75 4.58 4.13 2bidA15 CYS 5 HB2 -0.00 -0.07 0.07 -0.04 2.97 2.92 2bidA15 CYS 5 HB3 -0.01 0.14 0.19 -0.04 2.97 3.25 2bidA15 GLU 6 H -0.01 0.17 -0.03 -0.55 8.60 8.18 2bidA15 GLU 6 HA -0.00 0.11 0.58 -0.75 4.29 4.22 2bidA15 GLU 6 HB2 0.00 -0.03 0.12 -0.04 2.09 2.14 2bidA15 GLU 6 HB3 -0.00 0.16 0.02 -0.04 1.99 2.13 2bidA15 GLU 6 HG2 -0.00 -0.10 0.03 -0.04 2.34 2.23 2bidA15 GLU 6 HG3 0.00 0.03 0.08 -0.04 2.34 2.42 2bidA15 VAL 7 H -0.00 0.22 -0.08 -0.55 8.24 7.82 2bidA15 VAL 7 HA -0.00 0.08 0.60 -0.75 4.13 4.05 2bidA15 VAL 7 HB -0.01 0.09 -0.12 -0.04 2.12 2.04 2bidA15 VAL 7 HG13 -0.01 -0.00 0.04 -0.04 0.97 0.96 2bidA15 VAL 7 HG23 -0.01 0.00 -0.04 -0.04 0.95 0.87 2bidA15 ASN 8 H -0.00 0.07 -0.03 -0.55 8.53 8.02 2bidA15 ASN 8 HA -0.00 0.17 0.64 -0.75 4.76 4.81 2bidA15 ASN 8 HB2 -0.00 -0.09 -0.04 -0.04 2.88 2.71 2bidA15 ASN 8 HB3 -0.00 0.07 0.01 -0.04 2.79 2.82 2bidA15 ASN 8 HD21 -0.00 -0.00 0.04 -0.04 7.03 7.02 2bidA15 ASN 8 HD22 -0.00 -0.02 0.04 -0.04 7.74 7.72 2bidA15 ASN 9 H 0.00 0.16 0.09 -0.55 8.53 8.24 2bidA15 ASN 9 HA 0.00 0.00 0.41 -0.75 4.76 4.43 2bidA15 ASN 9 HB2 0.00 0.00 0.00 -0.04 2.88 2.85 2bidA15 ASN 9 HB3 0.00 0.28 0.23 -0.04 2.79 3.26 2bidA15 ASN 9 HD21 0.00 0.02 -0.08 -0.04 7.03 6.93 2bidA15 ASN 9 HD22 0.00 -0.00 -0.06 -0.04 7.74 7.64 2bidA15 GLY 10 H 0.01 0.17 0.11 -0.55 8.43 8.17 2bidA15 GLY 10 HA2 0.00 0.17 0.64 -0.51 4.01 4.31 2bidA15 GLY 10 HA3 0.00 0.02 0.33 -0.51 4.01 3.85 2bidA15 SER 11 H 0.01 0.09 0.19 -0.55 8.46 8.20 2bidA15 SER 11 HA 0.01 0.29 0.96 -0.75 4.49 4.99 2bidA15 SER 11 HB2 0.01 0.04 0.01 -0.04 3.95 3.97 2bidA15 SER 11 HB3 0.01 -0.07 0.04 -0.04 3.93 3.86 2bidA15 SER 12 H 0.01 0.19 0.12 -0.55 8.46 8.24 2bidA15 SER 12 HA 0.01 0.22 0.86 -0.75 4.49 4.83 2bidA15 SER 12 HB2 0.01 0.02 0.10 -0.04 3.95 4.04 2bidA15 SER 12 HB3 0.01 0.02 0.20 -0.04 3.93 4.12 2bidA15 LEU 13 H 0.01 0.09 -0.17 -0.55 8.37 7.75 2bidA15 LEU 13 HA 0.01 0.24 0.97 -0.75 4.35 4.82 2bidA15 LEU 13 HB2 0.01 -0.07 0.15 -0.04 1.64 1.69 2bidA15 LEU 13 HB3 0.01 0.04 0.16 -0.04 1.64 1.80 2bidA15 LEU 13 HG 0.01 0.06 0.04 -0.04 1.64 1.71 2bidA15 LEU 13 HD13 0.01 -0.02 -0.12 -0.04 0.93 0.76 2bidA15 LEU 13 HD23 0.01 0.01 0.02 -0.04 0.89 0.88 2bidA15 ARG 14 H 0.02 0.34 0.01 -0.55 8.46 8.27 2bidA15 ARG 14 HA 0.02 0.21 0.71 -0.75 4.34 4.52 2bidA15 ARG 14 HB2 0.02 0.02 -0.28 -0.04 1.90 1.61 2bidA15 ARG 14 HB3 0.02 -0.05 -0.06 -0.04 1.80 1.67 2bidA15 ARG 14 HG2 0.02 -0.21 0.10 -0.04 1.67 1.54 2bidA15 ARG 14 HG3 0.02 0.13 0.14 -0.04 1.67 1.92 2bidA15 ARG 14 HD2 0.02 0.07 0.01 -0.04 3.22 3.28 2bidA15 ARG 14 HD3 0.01 0.03 -0.07 -0.04 3.22 3.15 2bidA15 ASP 15 H 0.02 0.17 0.09 -0.55 8.40 8.14 2bidA15 ASP 15 HA 0.03 0.15 0.56 -0.75 4.63 4.61 2bidA15 ASP 15 HB2 0.02 0.10 -0.30 -0.04 2.71 2.48 2bidA15 ASP 15 HB3 0.02 0.01 0.09 -0.04 2.70 2.78 2bidA15 GLU 16 H 0.03 0.20 0.09 -0.55 8.60 8.38 2bidA15 GLU 16 HA 0.05 0.11 0.53 -0.75 4.29 4.23 2bidA15 GLU 16 HB2 0.05 0.10 0.01 -0.04 2.09 2.20 2bidA15 GLU 16 HB3 0.05 0.08 0.10 -0.04 1.99 2.17 2bidA15 GLU 16 HG2 0.03 -0.08 0.08 -0.04 2.34 2.33 2bidA15 GLU 16 HG3 0.03 0.00 0.08 -0.04 2.34 2.41 2bidA15 CYS 17 H 0.05 0.11 -0.15 -0.55 8.50 7.96 2bidA15 CYS 17 HA 0.09 0.12 0.28 -0.75 4.58 4.31 2bidA15 CYS 17 HB2 0.06 0.06 0.02 -0.04 2.97 3.07 2bidA15 CYS 17 HB3 0.05 -0.00 -0.07 -0.04 2.97 2.91 2bidA15 ILE 18 H 0.06 0.13 -0.98 -0.55 8.25 6.91 2bidA15 ILE 18 HA 0.08 0.08 0.50 -0.75 4.18 4.08 2bidA15 ILE 18 HB 0.04 0.01 -0.02 -0.04 1.89 1.87 2bidA15 ILE 18 HG12 0.03 0.03 0.05 -0.04 1.49 1.55 2bidA15 ILE 18 HG13 0.04 0.04 0.20 -0.04 1.21 1.45 2bidA15 ILE 18 HG23 0.04 -0.01 -0.07 -0.04 0.93 0.85 2bidA15 ILE 18 HD13 0.03 -0.04 -0.23 -0.04 0.88 0.60 2bidA15 THR 19 H 0.06 0.22 0.10 -0.55 8.28 8.12 2bidA15 THR 19 HA 0.06 -0.02 0.33 -0.75 4.39 4.00 2bidA15 THR 19 HB 0.07 0.06 0.03 -0.04 4.32 4.43 2bidA15 THR 19 HG23 0.05 -0.02 0.06 -0.04 1.22 1.27 2bidA15 ASN 20 H 0.11 0.36 -0.21 -0.55 8.53 8.24 2bidA15 ASN 20 HA 0.07 0.04 0.31 -0.75 4.76 4.42 2bidA15 ASN 20 HB2 0.37 0.05 -0.14 -0.04 2.88 3.12 2bidA15 ASN 20 HB3 0.15 0.03 -0.03 -0.04 2.79 2.90 2bidA15 ASN 20 HD21 0.08 -0.10 -0.14 -0.04 7.03 6.83 2bidA15 ASN 20 HD22 0.10 0.02 -0.05 -0.04 7.74 7.77 2bidA15 LEU 21 H 0.20 0.28 -0.38 -0.55 8.37 7.93 2bidA15 LEU 21 HA 0.42 -0.03 0.31 -0.75 4.35 4.30 2bidA15 LEU 21 HB2 0.13 0.12 0.36 -0.04 1.64 2.21 2bidA15 LEU 21 HB3 0.12 -0.02 -0.01 -0.04 1.64 1.69 2bidA15 LEU 21 HG 0.11 0.03 0.07 -0.04 1.64 1.81 2bidA15 LEU 21 HD13 0.07 -0.04 -0.03 -0.04 0.93 0.89 2bidA15 LEU 21 HD23 0.09 -0.01 0.03 -0.04 0.89 0.96 2bidA15 LEU 22 H 0.12 0.71 -0.24 -0.55 8.37 8.41 2bidA15 LEU 22 HA 0.10 0.00 0.31 -0.75 4.35 4.02 2bidA15 LEU 22 HB2 0.06 0.20 0.16 -0.04 1.64 2.03 2bidA15 LEU 22 HB3 0.08 -0.03 0.03 -0.04 1.64 1.68 2bidA15 LEU 22 HG -0.04 -0.01 -0.08 -0.04 1.64 1.47 2bidA15 LEU 22 HD13 0.00 0.01 -0.15 -0.04 0.93 0.75 2bidA15 LEU 22 HD23 0.02 -0.02 -0.12 -0.04 0.89 0.73 2bidA15 VAL 23 H 0.04 0.40 0.02 -0.55 8.24 8.15 2bidA15 VAL 23 HA -0.11 -0.04 0.31 -0.75 4.13 3.54 2bidA15 VAL 23 HB -1.57 -0.07 -0.05 -0.04 2.12 0.40 2bidA15 VAL 23 HG13 -0.08 0.07 0.12 -0.04 0.97 1.04 2bidA15 VAL 23 HG23 -0.15 0.05 0.09 -0.04 0.95 0.90 2bidA15 PHE 24 H -0.05 0.58 -0.47 -0.55 8.34 7.85 2bidA15 PHE 24 HA 0.36 -0.05 0.31 -0.75 4.62 4.48 2bidA15 PHE 24 HB2 0.11 0.35 0.24 -0.04 3.15 3.80 2bidA15 PHE 24 HB3 0.13 -0.06 0.02 -0.04 3.06 3.11 2bidA15 PHE 24 HD2 0.17 0.00 -0.24 -0.04 7.28 7.18 2bidA15 PHE 24 HE2 -0.00 -0.06 -0.12 -0.04 7.38 7.16 2bidA15 PHE 24 HZ -0.00 0.03 -0.12 -0.04 7.32 7.19 2bidA15 GLY 25 H 0.26 0.47 0.14 -0.55 8.43 8.75 2bidA15 GLY 25 HA2 0.14 -0.02 0.40 -0.51 4.01 4.01 2bidA15 GLY 25 HA3 0.13 0.02 0.35 -0.51 4.01 4.01 2bidA15 PHE 26 H 0.16 1.17 -0.11 -0.55 8.34 9.00 2bidA15 PHE 26 HA -0.02 0.13 0.33 -0.75 4.62 4.30 2bidA15 PHE 26 HB2 -0.06 -0.04 -0.11 -0.04 3.15 2.90 2bidA15 PHE 26 HB3 -0.15 -0.01 -0.51 -0.04 3.06 2.35 2bidA15 PHE 26 HD2 -0.10 -0.03 -0.07 -0.04 7.28 7.03 2bidA15 PHE 26 HE2 -0.05 -0.02 -0.06 -0.04 7.38 7.21 2bidA15 PHE 26 HZ -0.03 0.00 -0.09 -0.04 7.32 7.16 2bidA15 LEU 27 H -0.51 1.13 0.08 -0.55 8.37 8.53 2bidA15 LEU 27 HA -0.57 0.01 0.48 -0.75 4.35 3.52 2bidA15 LEU 27 HB2 -1.00 0.30 0.10 -0.04 1.64 1.00 2bidA15 LEU 27 HB3 -0.17 -0.08 0.00 -0.04 1.64 1.35 2bidA15 LEU 27 HG -0.53 -0.13 -0.12 -0.04 1.64 0.83 2bidA15 LEU 27 HD13 -0.52 -0.01 -0.01 -0.04 0.93 0.35 2bidA15 LEU 27 HD23 -1.74 0.01 -0.08 -0.04 0.89 -0.96 2bidA15 GLN 28 H -0.02 0.31 -0.67 -0.55 8.47 7.54 2bidA15 GLN 28 HA 0.10 -0.03 0.37 -0.75 4.36 4.05 2bidA15 GLN 28 HB2 0.11 0.07 0.33 -0.04 2.15 2.61 2bidA15 GLN 28 HB3 0.09 -0.08 -0.05 -0.04 2.02 1.94 2bidA15 GLN 28 HG2 0.13 -0.09 -0.05 -0.04 2.40 2.35 2bidA15 GLN 28 HG3 0.21 0.08 -0.09 -0.04 2.39 2.55 2bidA15 GLN 28 HE21 0.09 -0.01 -0.08 -0.04 6.97 6.93 2bidA15 GLN 28 HE22 0.09 -0.05 -0.07 -0.04 7.69 7.62 2bidA15 SER 29 H 0.07 0.57 -0.06 -0.55 8.46 8.49 2bidA15 SER 29 HA 0.07 -0.01 0.49 -0.75 4.49 4.28 2bidA15 SER 29 HB2 0.10 0.16 0.20 -0.04 3.95 4.37 2bidA15 SER 29 HB3 0.09 -0.02 -0.24 -0.04 3.93 3.72 2bidA15 CYS 30 H 0.03 0.28 -0.32 -0.55 8.50 7.95 2bidA15 CYS 30 HA 0.06 0.01 0.31 -0.75 4.58 4.21 2bidA15 CYS 30 HB2 -0.06 -0.07 0.09 -0.04 2.97 2.89 2bidA15 CYS 30 HB3 -0.14 0.05 0.16 -0.04 2.97 3.00 2bidA15 SER 31 H 0.04 0.30 -0.48 -0.55 8.46 7.78 2bidA15 SER 31 HA 0.08 0.16 0.85 -0.75 4.49 4.83 2bidA15 SER 31 HB2 0.07 -0.02 0.01 -0.04 3.95 3.98 2bidA15 SER 31 HB3 0.27 -0.01 0.13 -0.04 3.93 4.28 2bidA15 ASP 32 H 0.07 0.25 -0.46 -0.55 8.40 7.72 2bidA15 ASP 32 HA 0.06 -0.06 0.36 -0.75 4.63 4.24 2bidA15 ASP 32 HB2 0.05 0.07 -0.25 -0.04 2.71 2.55 2bidA15 ASP 32 HB3 0.04 -0.06 0.14 -0.04 2.70 2.77 2bidA15 ASN 33 H 0.03 0.01 0.15 -0.55 8.53 8.18 2bidA15 ASN 33 HA 0.04 -0.03 0.40 -0.75 4.76 4.41 2bidA15 ASN 33 HB2 0.00 0.06 0.14 -0.04 2.88 3.04 2bidA15 ASN 33 HB3 -0.02 -0.12 0.18 -0.04 2.79 2.79 2bidA15 ASN 33 HD21 0.01 0.03 0.05 -0.04 7.03 7.08 2bidA15 ASN 33 HD22 0.02 0.00 0.03 -0.04 7.74 7.75 2bidA15 SER 34 H -0.04 0.00 0.21 -0.55 8.46 8.08 2bidA15 SER 34 HA -0.18 -0.06 0.38 -0.75 4.49 3.87 2bidA15 SER 34 HB2 -0.16 -0.02 -0.43 -0.04 3.95 3.30 2bidA15 SER 34 HB3 -0.48 0.19 0.33 -0.04 3.93 3.93 2bidA15 PHE 35 H 0.03 -0.14 -0.04 -0.55 8.34 7.64 2bidA15 PHE 35 HA -0.00 0.04 0.42 -0.75 4.62 4.32 2bidA15 PHE 35 HB2 0.01 0.34 -0.21 -0.04 3.15 3.25 2bidA15 PHE 35 HB3 0.01 -0.15 0.21 -0.04 3.06 3.08 2bidA15 PHE 35 HD2 -0.00 -0.02 0.09 -0.04 7.28 7.31 2bidA15 PHE 35 HE2 -0.00 -0.02 0.09 -0.04 7.38 7.41 2bidA15 PHE 35 HZ 0.00 -0.05 0.10 -0.04 7.32 7.32 2bidA15 ARG 36 H 0.06 0.02 0.16 -0.55 8.46 8.15 2bidA15 ARG 36 HA 0.08 0.21 0.47 -0.75 4.34 4.35 2bidA15 ARG 36 HB2 0.04 0.07 -0.00 -0.04 1.90 1.97 2bidA15 ARG 36 HB3 0.05 0.07 0.12 -0.04 1.80 2.00 2bidA15 ARG 36 HG2 0.02 0.07 0.11 -0.04 1.67 1.83 2bidA15 ARG 36 HG3 0.03 -0.16 0.22 -0.04 1.67 1.71 2bidA15 ARG 36 HD2 0.02 -0.05 0.06 -0.04 3.22 3.21 2bidA15 ARG 36 HD3 0.03 0.06 -0.06 -0.04 3.22 3.21 2bidA15 ARG 37 H 0.04 0.13 0.02 -0.55 8.46 8.10 2bidA15 ARG 37 HA 0.00 0.06 0.30 -0.75 4.34 3.95 2bidA15 ARG 37 HB2 0.02 -0.02 0.10 -0.04 1.90 1.96 2bidA15 ARG 37 HB3 0.03 0.08 -0.09 -0.04 1.80 1.78 2bidA15 ARG 37 HG2 -0.01 0.03 -0.01 -0.04 1.67 1.64 2bidA15 ARG 37 HG3 -0.00 -0.01 0.06 -0.04 1.67 1.67 2bidA15 ARG 37 HD2 0.01 -0.02 0.01 -0.04 3.22 3.18 2bidA15 ARG 37 HD3 0.01 0.04 -0.01 -0.04 3.22 3.21 2bidA15 GLU 38 H 0.08 0.01 -1.04 -0.55 8.60 7.10 2bidA15 GLU 38 HA -0.01 0.04 0.37 -0.75 4.29 3.94 2bidA15 GLU 38 HB2 0.05 0.34 0.20 -0.04 2.09 2.64 2bidA15 GLU 38 HB3 -0.06 -0.07 0.03 -0.04 1.99 1.85 2bidA15 GLU 38 HG2 0.17 -0.20 -0.05 -0.04 2.34 2.21 2bidA15 GLU 38 HG3 0.15 0.14 0.11 -0.04 2.34 2.70 2bidA15 LEU 39 H 0.03 0.44 0.12 -0.55 8.37 8.41 2bidA15 LEU 39 HA -0.11 -0.05 0.34 -0.75 4.35 3.78 2bidA15 LEU 39 HB2 0.08 0.03 0.02 -0.04 1.64 1.72 2bidA15 LEU 39 HB3 0.20 -0.04 0.05 -0.04 1.64 1.81 2bidA15 LEU 39 HG 0.10 0.15 0.15 -0.04 1.64 2.00 2bidA15 LEU 39 HD13 0.19 0.04 -0.06 -0.04 0.93 1.06 2bidA15 LEU 39 HD23 0.09 -0.03 -0.02 -0.04 0.89 0.89 2bidA15 ASP 40 H -0.01 0.50 -0.68 -0.55 8.40 7.66 2bidA15 ASP 40 HA -0.10 -0.01 0.31 -0.75 4.63 4.07 2bidA15 ASP 40 HB2 -0.03 -0.01 -0.01 -0.04 2.71 2.62 2bidA15 ASP 40 HB3 -0.06 0.05 -0.04 -0.04 2.70 2.61 2bidA15 ALA 41 H -0.05 0.61 -0.04 -0.55 8.40 8.37 2bidA15 ALA 41 HA -0.04 0.02 0.45 -0.75 4.34 4.02 2bidA15 ALA 41 HB3 -0.05 0.02 0.12 -0.04 1.41 1.45 2bidA15 LEU 42 H -0.09 0.37 -0.28 -0.55 8.37 7.83 2bidA15 LEU 42 HA -0.15 0.00 0.37 -0.75 4.35 3.82 2bidA15 LEU 42 HB2 -0.28 0.05 0.17 -0.04 1.64 1.54 2bidA15 LEU 42 HB3 -0.31 0.02 0.04 -0.04 1.64 1.35 2bidA15 LEU 42 HG -0.54 -0.00 -0.00 -0.04 1.64 1.05 2bidA15 LEU 42 HD13 -0.34 -0.02 -0.06 -0.04 0.93 0.47 2bidA15 LEU 42 HD23 -2.07 0.00 -0.15 -0.04 0.89 -1.37 2bidA15 GLY 43 H 0.08 0.54 0.01 -0.55 8.43 8.52 2bidA15 GLY 43 HA2 0.22 0.02 0.39 -0.51 4.01 4.13 2bidA15 GLY 43 HA3 -0.02 0.03 0.25 -0.51 4.01 3.75 2bidA15 HIS 44 H 0.03 0.29 -0.56 -0.55 8.41 7.62 2bidA15 HIS 44 HA -0.13 -0.06 0.31 -0.75 4.63 4.00 2bidA15 HIS 44 HB2 -0.08 0.14 0.17 -0.04 3.26 3.45 2bidA15 HIS 44 HB3 -0.06 0.21 0.10 -0.04 3.20 3.42 2bidA15 HIS 44 HD2 -0.05 -0.06 0.07 -0.04 6.97 6.88 2bidA15 HIS 44 HE1 -0.01 -0.03 -0.00 -0.04 7.75 7.66 2bidA15 GLU 45 H -0.00 0.14 -0.69 -0.55 8.60 7.49 2bidA15 GLU 45 HA -0.14 0.16 0.90 -0.75 4.29 4.46 2bidA15 GLU 45 HB2 -0.01 0.04 0.03 -0.04 2.09 2.11 2bidA15 GLU 45 HB3 -0.03 -0.06 -0.07 -0.04 1.99 1.79 2bidA15 GLU 45 HG2 -0.14 0.06 0.04 -0.04 2.34 2.27 2bidA15 GLU 45 HG3 -0.06 -0.02 -0.12 -0.04 2.34 2.09 2bidA15 LEU 46 H 0.02 0.32 0.16 -0.55 8.37 8.32 2bidA15 LEU 46 HA 0.05 -0.03 0.34 -0.75 4.35 3.96 2bidA15 LEU 46 HB2 0.10 0.15 -0.07 -0.04 1.64 1.78 2bidA15 LEU 46 HB3 0.25 -0.05 -0.00 -0.04 1.64 1.80 2bidA15 LEU 46 HG 0.11 0.03 -0.00 -0.04 1.64 1.74 2bidA15 LEU 46 HD13 -0.10 -0.04 -0.12 -0.04 0.93 0.63 2bidA15 LEU 46 HD23 0.30 0.01 -0.23 -0.04 0.89 0.93 2bidA15 PRO 47 HA 0.02 0.10 0.47 -0.51 4.44 4.53 2bidA15 PRO 47 HB2 0.03 -0.03 0.01 -0.04 2.28 2.24 2bidA15 PRO 47 HB3 0.01 0.06 0.11 -0.04 2.02 2.16 2bidA15 PRO 47 HG2 0.04 -0.06 0.12 -0.04 2.03 2.09 2bidA15 PRO 47 HG3 0.00 0.03 0.07 -0.04 2.03 2.09 2bidA15 PRO 47 HD2 0.05 0.00 0.18 -0.04 3.68 3.88 2bidA15 PRO 47 HD3 0.02 0.16 0.13 -0.04 3.65 3.92 2bidA15 VAL 48 H 0.04 0.23 0.06 -0.55 8.24 8.02 2bidA15 VAL 48 HA 0.08 0.07 0.58 -0.75 4.13 4.10 2bidA15 VAL 48 HB 0.05 -0.09 0.06 -0.04 2.12 2.10 2bidA15 VAL 48 HG13 0.09 0.00 0.07 -0.04 0.97 1.09 2bidA15 VAL 48 HG23 0.11 0.18 -0.51 -0.04 0.95 0.69 2bidA15 LEU 49 H 0.06 0.09 0.11 -0.55 8.37 8.09 2bidA15 LEU 49 HA 0.04 0.22 0.81 -0.75 4.35 4.67 2bidA15 LEU 49 HB2 0.06 -0.06 0.10 -0.04 1.64 1.69 2bidA15 LEU 49 HB3 0.05 0.05 -0.05 -0.04 1.64 1.65 2bidA15 LEU 49 HG 0.04 0.01 -0.02 -0.04 1.64 1.62 2bidA15 LEU 49 HD13 0.04 -0.01 -0.01 -0.04 0.93 0.90 2bidA15 LEU 49 HD23 0.03 0.02 0.05 -0.04 0.89 0.94 2bidA15 ALA 50 H 0.08 -0.01 0.01 -0.55 8.40 7.93 2bidA15 ALA 50 HA 0.09 0.24 0.84 -0.75 4.34 4.76 2bidA15 ALA 50 HB3 0.27 0.01 -0.01 -0.04 1.41 1.63 2bidA15 PRO 51 HA 0.00 0.21 0.44 -0.51 4.44 4.58 2bidA15 PRO 51 HB2 0.00 0.03 -0.03 -0.04 2.28 2.24 2bidA15 PRO 51 HB3 0.01 0.04 -0.00 -0.04 2.02 2.03 2bidA15 PRO 51 HG2 0.02 0.01 0.02 -0.04 2.03 2.04 2bidA15 PRO 51 HG3 0.02 0.06 0.02 -0.04 2.03 2.09 2bidA15 PRO 51 HD2 0.05 0.05 0.22 -0.04 3.68 3.96 2bidA15 PRO 51 HD3 0.04 0.43 -0.01 -0.04 3.65 4.07 2bidA15 GLN 52 H 0.08 0.14 -0.19 -0.55 8.47 7.95 2bidA15 GLN 52 HA 0.06 0.19 0.87 -0.75 4.36 4.72 2bidA15 GLN 52 HB2 0.03 -0.02 -0.01 -0.04 2.15 2.11 2bidA15 GLN 52 HB3 0.03 0.01 0.09 -0.04 2.02 2.11 2bidA15 GLN 52 HG2 0.01 0.09 -0.06 -0.04 2.40 2.39 2bidA15 GLN 52 HG3 0.01 -0.02 -0.02 -0.04 2.39 2.32 2bidA15 GLN 52 HE21 0.00 0.02 -0.00 -0.04 6.97 6.95 2bidA15 GLN 52 HE22 -0.02 -0.06 0.01 -0.04 7.69 7.59 2bidA15 TRP 53 H 0.25 0.25 -0.11 -0.55 7.97 7.81 2bidA15 TRP 53 HA -0.03 0.07 0.35 -0.75 4.62 4.26 2bidA15 TRP 53 HB2 -0.02 0.05 0.05 -0.04 3.23 3.26 2bidA15 TRP 53 HB3 -0.04 -0.03 -0.16 -0.04 3.23 2.97 2bidA15 TRP 53 HD1 -0.03 -0.02 -0.14 -0.04 7.22 6.99 2bidA15 TRP 53 HE1 -0.05 -0.05 -0.04 -0.04 10.20 10.01 2bidA15 TRP 53 HE3 -0.02 -0.03 -0.13 -0.04 7.59 7.37 2bidA15 TRP 53 HZ2 -0.06 -0.03 -0.05 -0.04 7.44 7.26 2bidA15 TRP 53 HZ3 -0.01 -0.01 -0.07 -0.04 7.13 6.99 2bidA15 TRP 53 HH2 -0.03 -0.01 -0.06 -0.04 7.19 7.05 2bidA15 GLU 54 H 0.13 0.04 -0.10 -0.55 8.60 8.12 2bidA15 GLU 54 HA -0.17 -0.08 0.36 -0.75 4.29 3.64 2bidA15 GLU 54 HB2 -0.03 0.23 -0.39 -0.04 2.09 1.86 2bidA15 GLU 54 HB3 -0.07 -0.11 -0.01 -0.04 1.99 1.75 2bidA15 GLU 54 HG2 -0.12 -0.03 0.01 -0.04 2.34 2.16 2bidA15 GLU 54 HG3 -0.02 0.03 -0.16 -0.04 2.34 2.15 2bidA15 GLY 55 H -0.20 0.06 0.08 -0.55 8.43 7.83 2bidA15 GLY 55 HA2 -0.03 0.25 0.61 -0.51 4.01 4.33 2bidA15 GLY 55 HA3 0.07 0.01 0.24 -0.51 4.01 3.82 2bidA15 TYR 56 H -0.20 -0.08 0.01 -0.55 8.29 7.47 2bidA15 TYR 56 HA 0.01 0.06 0.38 -0.75 4.56 4.26 2bidA15 TYR 56 HB2 0.02 -0.10 0.06 -0.04 3.06 3.00 2bidA15 TYR 56 HB3 0.01 0.09 0.03 -0.04 2.98 3.08 2bidA15 TYR 56 HD2 0.03 0.01 -0.01 -0.04 7.15 7.14 2bidA15 TYR 56 HE2 0.03 0.02 0.01 -0.04 6.85 6.87 2bidA15 ASP 57 H 0.08 -0.08 -0.25 -0.55 8.40 7.60 2bidA15 ASP 57 HA 0.02 -0.05 0.27 -0.75 4.63 4.12 2bidA15 ASP 57 HB2 -0.02 0.07 -0.10 -0.04 2.71 2.63 2bidA15 ASP 57 HB3 0.02 0.31 -0.43 -0.04 2.70 2.56 2bidA15 GLU 58 H 0.01 -0.03 0.15 -0.55 8.60 8.19 2bidA15 GLU 58 HA 0.02 0.28 0.89 -0.75 4.29 4.73 2bidA15 GLU 58 HB2 0.02 -0.07 -0.05 -0.04 2.09 1.95 2bidA15 GLU 58 HB3 0.01 -0.01 -0.04 -0.04 1.99 1.91 2bidA15 GLU 58 HG2 0.02 0.07 0.12 -0.04 2.34 2.51 2bidA15 GLU 58 HG3 0.02 -0.02 -0.03 -0.04 2.34 2.27 2bidA15 LEU 59 H 0.00 -0.14 0.09 -0.55 8.37 7.77 2bidA15 LEU 59 HA -0.00 0.12 0.48 -0.75 4.35 4.19 2bidA15 LEU 59 HB2 -0.01 -0.04 0.16 -0.04 1.64 1.71 2bidA15 LEU 59 HB3 -0.01 0.13 0.15 -0.04 1.64 1.87 2bidA15 LEU 59 HG -0.01 0.03 0.15 -0.04 1.64 1.77 2bidA15 LEU 59 HD13 -0.01 0.01 0.04 -0.04 0.93 0.93 2bidA15 LEU 59 HD23 -0.02 0.03 0.09 -0.04 0.89 0.95 2bidA15 GLN 60 H -0.01 0.06 0.13 -0.55 8.47 8.11 2bidA15 GLN 60 HA -0.01 0.04 0.42 -0.75 4.36 4.06 2bidA15 GLN 60 HB2 -0.01 0.01 0.17 -0.04 2.15 2.29 2bidA15 GLN 60 HB3 -0.01 -0.06 -0.01 -0.04 2.02 1.90 2bidA15 GLN 60 HG2 -0.01 0.01 0.09 -0.04 2.40 2.45 2bidA15 GLN 60 HG3 -0.01 0.03 0.07 -0.04 2.39 2.44 2bidA15 GLN 60 HE21 -0.01 0.01 0.01 -0.04 6.97 6.95 2bidA15 GLN 60 HE22 -0.01 0.03 -0.00 -0.04 7.69 7.67 2bidA15 THR 61 H -0.00 0.07 0.20 -0.55 8.28 8.00 2bidA15 THR 61 HA -0.00 0.32 0.80 -0.75 4.39 4.75 2bidA15 THR 61 HB -0.00 -0.15 0.10 -0.04 4.32 4.23 2bidA15 THR 61 HG23 0.01 0.03 0.10 -0.04 1.22 1.31 2bidA15 ASP 62 H -0.01 0.01 -0.19 -0.55 8.40 7.66 2bidA15 ASP 62 HA -0.01 -0.01 0.26 -0.75 4.63 4.11 2bidA15 ASP 62 HB2 -0.01 -0.02 -0.48 -0.04 2.71 2.16 2bidA15 ASP 62 HB3 -0.00 0.15 0.16 -0.04 2.70 2.97 2bidA15 GLY 63 H -0.00 -0.15 -0.43 -0.55 8.43 7.30 2bidA15 GLY 63 HA2 -0.00 -0.06 0.30 -0.51 4.01 3.74 2bidA15 GLY 63 HA3 -0.00 -0.00 0.29 -0.51 4.01 3.78 2bidA15 ASN 64 H -0.00 -0.00 -0.04 -0.55 8.53 7.94 2bidA15 ASN 64 HA 0.00 -0.00 0.28 -0.75 4.76 4.28 2bidA15 ASN 64 HB2 -0.00 -0.01 -0.41 -0.04 2.88 2.42 2bidA15 ASN 64 HB3 -0.00 0.03 0.14 -0.04 2.79 2.91 2bidA15 ASN 64 HD21 0.00 -0.03 0.11 -0.04 7.03 7.07 2bidA15 ASN 64 HD22 -0.00 0.00 0.04 -0.04 7.74 7.74 2bidA15 ARG 65 H 0.00 0.09 0.16 -0.55 8.46 8.16 2bidA15 ARG 65 HA 0.01 0.24 0.97 -0.75 4.34 4.80 2bidA15 ARG 65 HB2 0.01 0.09 -0.07 -0.04 1.90 1.89 2bidA15 ARG 65 HB3 0.01 0.04 0.01 -0.04 1.80 1.82 2bidA15 ARG 65 HG2 0.01 -0.06 -0.03 -0.04 1.67 1.55 2bidA15 ARG 65 HG3 0.01 -0.03 0.09 -0.04 1.67 1.70 2bidA15 ARG 65 HD2 0.01 0.04 -0.04 -0.04 3.22 3.19 2bidA15 ARG 65 HD3 0.01 0.02 -0.03 -0.04 3.22 3.18 2bidA15 SER 66 H 0.01 0.17 0.16 -0.55 8.46 8.26 2bidA15 SER 66 HA 0.02 0.05 0.65 -0.75 4.49 4.46 2bidA15 SER 66 HB2 0.01 0.05 0.15 -0.04 3.95 4.12 2bidA15 SER 66 HB3 0.02 0.00 -0.05 -0.04 3.93 3.86 2bidA15 SER 67 H 0.07 -0.00 0.22 -0.55 8.46 8.21 2bidA15 SER 67 HA 0.05 0.28 0.97 -0.75 4.49 5.03 2bidA15 SER 67 HB2 0.08 0.07 -0.03 -0.04 3.95 4.03 2bidA15 SER 67 HB3 0.17 -0.05 0.13 -0.04 3.93 4.14 2bidA15 HIS 68 H 0.24 0.02 0.18 -0.55 8.41 8.31 2bidA15 HIS 68 HA -0.00 0.21 0.64 -0.75 4.63 4.73 2bidA15 HIS 68 HB2 -0.00 -0.03 0.13 -0.04 3.26 3.32 2bidA15 HIS 68 HB3 -0.00 0.03 0.21 -0.04 3.20 3.39 2bidA15 HIS 68 HD2 -0.00 0.00 0.04 -0.04 6.97 6.97 2bidA15 HIS 68 HE1 -0.00 0.02 -0.01 -0.04 7.75 7.71 2bidA15 SER 69 H 0.06 0.05 -0.73 -0.55 8.46 7.29 2bidA15 SER 69 HA 0.04 0.16 0.89 -0.75 4.49 4.82 2bidA15 SER 69 HB2 0.03 -0.09 -0.05 -0.04 3.95 3.80 2bidA15 SER 69 HB3 0.02 0.11 -0.06 -0.04 3.93 3.96 2bidA15 ARG 70 H 0.01 0.05 0.10 -0.55 8.46 8.07 2bidA15 ARG 70 HA 0.00 0.15 0.36 -0.75 4.34 4.09 2bidA15 ARG 70 HB2 0.00 0.00 0.08 -0.04 1.90 1.94 2bidA15 ARG 70 HB3 0.00 -0.16 0.12 -0.04 1.80 1.72 2bidA15 ARG 70 HG2 0.00 0.00 0.02 -0.04 1.67 1.66 2bidA15 ARG 70 HG3 0.00 0.07 -0.01 -0.04 1.67 1.69 2bidA15 ARG 70 HD2 0.01 0.03 0.02 -0.04 3.22 3.23 2bidA15 ARG 70 HD3 0.01 -0.02 0.05 -0.04 3.22 3.22 2bidA15 LEU 71 H 0.00 0.08 -0.01 -0.55 8.37 7.90 2bidA15 LEU 71 HA 0.00 -0.06 0.34 -0.75 4.35 3.88 2bidA15 LEU 71 HB2 0.00 0.17 -0.45 -0.04 1.64 1.32 2bidA15 LEU 71 HB3 0.00 -0.05 0.13 -0.04 1.64 1.68 2bidA15 LEU 71 HG 0.00 0.06 0.18 -0.04 1.64 1.84 2bidA15 LEU 71 HD13 0.01 0.01 0.01 -0.04 0.93 0.92 2bidA15 LEU 71 HD23 0.00 -0.05 -0.00 -0.04 0.89 0.80 2bidA15 GLY 72 H 0.00 0.16 0.10 -0.55 8.43 8.14 2bidA15 GLY 72 HA2 -0.00 0.27 0.87 -0.51 4.01 4.65 2bidA15 GLY 72 HA3 -0.00 0.09 0.38 -0.51 4.01 3.97 2bidA15 ARG 73 H -0.00 0.21 -0.04 -0.55 8.46 8.07 2bidA15 ARG 73 HA 0.00 0.19 0.67 -0.75 4.34 4.44 2bidA15 ARG 73 HB2 -0.00 0.02 0.07 -0.04 1.90 1.95 2bidA15 ARG 73 HB3 -0.00 0.07 0.09 -0.04 1.80 1.92 2bidA15 ARG 73 HG2 -0.00 0.03 0.04 -0.04 1.67 1.70 2bidA15 ARG 73 HG3 -0.00 -0.04 -0.01 -0.04 1.67 1.58 2bidA15 ARG 73 HD2 -0.00 0.01 0.01 -0.04 3.22 3.20 2bidA15 ARG 73 HD3 -0.00 0.03 0.02 -0.04 3.22 3.23 2bidA15 ILE 74 H 0.00 0.13 -0.71 -0.55 8.25 7.13 2bidA15 ILE 74 HA 0.00 0.12 0.29 -0.75 4.18 3.84 2bidA15 ILE 74 HB -0.00 0.04 -0.07 -0.04 1.89 1.82 2bidA15 ILE 74 HG12 0.00 0.03 -0.06 -0.04 1.49 1.42 2bidA15 ILE 74 HG13 0.00 -0.11 -0.07 -0.04 1.21 0.98 2bidA15 ILE 74 HG23 0.00 0.02 0.02 -0.04 0.93 0.93 2bidA15 ILE 74 HD13 0.00 0.03 -0.01 -0.04 0.88 0.86 2bidA15 GLU 75 H 0.00 0.07 -0.67 -0.55 8.60 7.45 2bidA15 GLU 75 HA 0.00 0.24 0.78 -0.75 4.29 4.55 2bidA15 GLU 75 HB2 0.00 0.02 0.01 -0.04 2.09 2.08 2bidA15 GLU 75 HB3 0.00 0.02 -0.03 -0.04 1.99 1.94 2bidA15 GLU 75 HG2 0.00 0.01 0.03 -0.04 2.34 2.34 2bidA15 GLU 75 HG3 0.00 0.06 0.00 -0.04 2.34 2.36 2bidA15 ALA 76 H 0.00 0.32 -0.31 -0.55 8.40 7.86 2bidA15 ALA 76 HA 0.00 0.20 0.86 -0.75 4.34 4.65 2bidA15 ALA 76 HB3 0.00 0.01 0.11 -0.04 1.41 1.49 2bidA15 ASP 77 H 0.00 0.11 -0.38 -0.55 8.40 7.59 2bidA15 ASP 77 HA 0.00 0.09 0.57 -0.75 4.63 4.54 2bidA15 ASP 77 HB2 -0.00 0.10 -0.23 -0.04 2.71 2.54 2bidA15 ASP 77 HB3 0.00 0.04 -0.05 -0.04 2.70 2.65 2bidA15 SER 78 H 0.01 0.10 -0.12 -0.55 8.46 7.90 2bidA15 SER 78 HA 0.01 0.18 0.78 -0.75 4.49 4.70 2bidA15 SER 78 HB2 0.01 0.05 0.04 -0.04 3.95 4.01 2bidA15 SER 78 HB3 0.02 0.04 0.16 -0.04 3.93 4.11 2bidA15 GLU 79 H 0.01 -0.01 -0.11 -0.55 8.60 7.95 2bidA15 GLU 79 HA 0.01 0.30 0.86 -0.75 4.29 4.71 2bidA15 GLU 79 HB2 0.01 -0.05 -0.05 -0.04 2.09 1.95 2bidA15 GLU 79 HB3 0.01 -0.01 -0.11 -0.04 1.99 1.84 2bidA15 GLU 79 HG2 0.01 -0.00 -0.03 -0.04 2.34 2.28 2bidA15 GLU 79 HG3 0.01 0.04 0.07 -0.04 2.34 2.41 2bidA15 SER 80 H 0.01 -0.05 -0.01 -0.55 8.46 7.87 2bidA15 SER 80 HA 0.01 0.10 0.35 -0.75 4.49 4.19 2bidA15 SER 80 HB2 0.01 0.09 0.09 -0.04 3.95 4.10 2bidA15 SER 80 HB3 0.02 -0.18 -0.03 -0.04 3.93 3.70 2bidA15 GLN 81 H 0.01 0.19 0.19 -0.55 8.47 8.31 2bidA15 GLN 81 HA 0.02 0.17 0.40 -0.75 4.36 4.19 2bidA15 GLN 81 HB2 0.02 -0.05 0.15 -0.04 2.15 2.23 2bidA15 GLN 81 HB3 0.02 0.04 -0.03 -0.04 2.02 2.02 2bidA15 GLN 81 HG2 0.01 0.03 0.04 -0.04 2.40 2.44 2bidA15 GLN 81 HG3 0.01 0.06 0.09 -0.04 2.39 2.51 2bidA15 GLN 81 HE21 0.01 0.02 0.03 -0.04 6.97 6.99 2bidA15 GLN 81 HE22 0.01 0.02 0.03 -0.04 7.69 7.71 2bidA15 GLU 82 H 0.03 0.06 -0.33 -0.55 8.60 7.81 2bidA15 GLU 82 HA 0.05 0.12 0.43 -0.75 4.29 4.12 2bidA15 GLU 82 HB2 0.04 -0.05 0.03 -0.04 2.09 2.06 2bidA15 GLU 82 HB3 0.05 0.08 -0.12 -0.04 1.99 1.96 2bidA15 GLU 82 HG2 0.05 -0.00 -0.02 -0.04 2.34 2.34 2bidA15 GLU 82 HG3 0.05 0.01 -0.02 -0.04 2.34 2.34 2bidA15 ASP 83 H 0.03 0.14 -0.46 -0.55 8.40 7.56 2bidA15 ASP 83 HA 0.04 0.10 0.47 -0.75 4.63 4.48 2bidA15 ASP 83 HB2 0.02 -0.16 -0.06 -0.04 2.71 2.47 2bidA15 ASP 83 HB3 0.02 0.09 -0.49 -0.04 2.70 2.28 2bidA15 ILE 84 H 0.03 0.63 -0.25 -0.55 8.25 8.11 2bidA15 ILE 84 HA 0.03 0.12 0.40 -0.75 4.18 3.97 2bidA15 ILE 84 HB 0.02 0.02 0.05 -0.04 1.89 1.94 2bidA15 ILE 84 HG12 0.02 0.01 -0.17 -0.04 1.49 1.30 2bidA15 ILE 84 HG13 0.01 -0.01 -0.00 -0.04 1.21 1.16 2bidA15 ILE 84 HG23 0.01 -0.00 -0.11 -0.04 0.93 0.79 2bidA15 ILE 84 HD13 0.02 -0.01 0.04 -0.04 0.88 0.88 2bidA15 ILE 85 H 0.03 0.39 -0.23 -0.55 8.25 7.90 2bidA15 ILE 85 HA 0.02 0.13 0.46 -0.75 4.18 4.04 2bidA15 ILE 85 HB 0.05 0.05 0.08 -0.04 1.89 2.03 2bidA15 ILE 85 HG12 0.01 -0.04 -0.02 -0.04 1.49 1.40 2bidA15 ILE 85 HG13 0.02 0.02 -0.01 -0.04 1.21 1.19 2bidA15 ILE 85 HG23 0.05 -0.01 -0.11 -0.04 0.93 0.82 2bidA15 ILE 85 HD13 0.03 -0.02 -0.06 -0.04 0.88 0.79 2bidA15 ARG 86 H 0.05 0.26 -0.45 -0.55 8.46 7.76 2bidA15 ARG 86 HA 0.08 0.06 0.54 -0.75 4.34 4.27 2bidA15 ARG 86 HB2 0.08 -0.04 0.07 -0.04 1.90 1.97 2bidA15 ARG 86 HB3 0.06 0.33 0.21 -0.04 1.80 2.36 2bidA15 ARG 86 HG2 0.05 0.20 0.20 -0.04 1.67 2.07 2bidA15 ARG 86 HG3 0.06 -0.01 -0.31 -0.04 1.67 1.37 2bidA15 ARG 86 HD2 0.06 -0.01 -0.02 -0.04 3.22 3.20 2bidA15 ARG 86 HD3 0.05 -0.03 0.01 -0.04 3.22 3.21 2bidA15 ASN 87 H 0.05 0.57 -0.06 -0.55 8.53 8.54 2bidA15 ASN 87 HA 0.06 0.05 0.44 -0.75 4.76 4.55 2bidA15 ASN 87 HB2 0.04 0.27 0.19 -0.04 2.88 3.34 2bidA15 ASN 87 HB3 0.05 0.00 -0.01 -0.04 2.79 2.79 2bidA15 ASN 87 HD21 0.01 -0.01 0.06 -0.04 7.03 7.05 2bidA15 ASN 87 HD22 0.01 -0.01 0.02 -0.04 7.74 7.72 2bidA15 ILE 88 H 0.05 0.19 -0.60 -0.55 8.25 7.34 2bidA15 ILE 88 HA 0.07 0.07 0.59 -0.75 4.18 4.16 2bidA15 ILE 88 HB 0.02 -0.01 0.21 -0.04 1.89 2.07 2bidA15 ILE 88 HG12 0.02 -0.09 -0.01 -0.04 1.49 1.37 2bidA15 ILE 88 HG13 0.04 0.04 0.07 -0.04 1.21 1.32 2bidA15 ILE 88 HG23 -0.03 -0.06 -0.09 -0.04 0.93 0.72 2bidA15 ILE 88 HD13 0.00 -0.01 -0.10 -0.04 0.88 0.73 2bidA15 ALA 89 H 0.05 0.46 -0.09 -0.55 8.40 8.27 2bidA15 ALA 89 HA 0.02 0.16 0.49 -0.75 4.34 4.25 2bidA15 ALA 89 HB3 0.09 0.05 -0.02 -0.04 1.41 1.49 2bidA15 ARG 90 H 0.09 0.33 -0.41 -0.55 8.46 7.92 2bidA15 ARG 90 HA 0.10 0.12 0.53 -0.75 4.34 4.34 2bidA15 ARG 90 HB2 0.08 0.02 0.08 -0.04 1.90 2.04 2bidA15 ARG 90 HB3 0.08 0.02 0.07 -0.04 1.80 1.93 2bidA15 ARG 90 HG2 0.07 0.00 -0.12 -0.04 1.67 1.58 2bidA15 ARG 90 HG3 0.07 -0.02 -0.01 -0.04 1.67 1.67 2bidA15 ARG 90 HD2 0.05 0.00 -0.06 -0.04 3.22 3.18 2bidA15 ARG 90 HD3 0.04 -0.01 -0.08 -0.04 3.22 3.13 2bidA15 HIS 91 H 0.15 0.23 -0.42 -0.55 8.41 7.83 2bidA15 HIS 91 HA 0.03 0.06 0.50 -0.75 4.63 4.45 2bidA15 HIS 91 HB2 0.02 0.13 0.21 -0.04 3.26 3.58 2bidA15 HIS 91 HB3 0.01 0.02 0.30 -0.04 3.20 3.48 2bidA15 HIS 91 HD2 0.01 0.02 0.02 -0.04 6.97 6.96 2bidA15 HIS 91 HE1 0.01 -0.02 -0.03 -0.04 7.75 7.66 2bidA15 LEU 92 H 0.01 0.63 0.09 -0.55 8.37 8.55 2bidA15 LEU 92 HA -0.14 -0.00 0.39 -0.75 4.35 3.84 2bidA15 LEU 92 HB2 -0.07 0.26 0.20 -0.04 1.64 1.99 2bidA15 LEU 92 HB3 -0.07 0.07 -0.32 -0.04 1.64 1.29 2bidA15 LEU 92 HG -0.11 0.03 0.29 -0.04 1.64 1.81 2bidA15 LEU 92 HD13 -0.10 -0.06 0.02 -0.04 0.93 0.76 2bidA15 LEU 92 HD23 -0.27 -0.02 0.06 -0.04 0.89 0.63 2bidA15 ALA 93 H 0.06 0.37 -0.32 -0.55 8.40 7.96 2bidA15 ALA 93 HA 0.09 -0.05 0.33 -0.75 4.34 3.95 2bidA15 ALA 93 HB3 0.18 0.00 0.17 -0.04 1.41 1.72 2bidA15 GLN 94 H 0.10 0.21 -0.87 -0.55 8.47 7.37 2bidA15 GLN 94 HA 0.07 0.06 0.39 -0.75 4.36 4.12 2bidA15 GLN 94 HB2 0.14 0.25 0.40 -0.04 2.15 2.89 2bidA15 GLN 94 HB3 0.11 -0.10 0.05 -0.04 2.02 2.04 2bidA15 GLN 94 HG2 0.05 -0.08 0.06 -0.04 2.40 2.39 2bidA15 GLN 94 HG3 0.06 0.00 0.10 -0.04 2.39 2.52 2bidA15 GLN 94 HE21 0.03 -0.02 0.02 -0.04 6.97 6.95 2bidA15 GLN 94 HE22 0.01 -0.06 -0.01 -0.04 7.69 7.58 2bidA15 VAL 95 H 0.08 0.46 -0.04 -0.55 8.24 8.19 2bidA15 VAL 95 HA 0.05 0.02 0.46 -0.75 4.13 3.91 2bidA15 VAL 95 HB 0.00 0.10 0.17 -0.04 2.12 2.36 2bidA15 VAL 95 HG13 0.01 -0.02 -0.10 -0.04 0.97 0.82 2bidA15 VAL 95 HG23 0.07 -0.01 0.02 -0.04 0.95 0.99 2bidA15 GLY 96 H 0.03 0.64 -0.05 -0.55 8.43 8.50 2bidA15 GLY 96 HA2 0.02 -0.03 0.33 -0.51 4.01 3.82 2bidA15 GLY 96 HA3 0.04 0.07 0.27 -0.51 4.01 3.88 2bidA15 ASP 97 H 0.06 0.56 -0.30 -0.55 8.40 8.17 2bidA15 ASP 97 HA 0.04 -0.02 0.48 -0.75 4.63 4.38 2bidA15 ASP 97 HB2 0.06 0.23 0.14 -0.04 2.71 3.10 2bidA15 ASP 97 HB3 0.04 -0.01 -0.03 -0.04 2.70 2.66 2bidA15 SER 98 H 0.04 0.44 -0.19 -0.55 8.46 8.20 2bidA15 SER 98 HA 0.03 -0.00 0.39 -0.75 4.49 4.15 2bidA15 SER 98 HB2 0.03 0.08 0.16 -0.04 3.95 4.18 2bidA15 SER 98 HB3 0.03 -0.10 0.10 -0.04 3.93 3.91 2bidA15 MET 99 H 0.03 0.43 -0.44 -0.55 8.47 7.94 2bidA15 MET 99 HA 0.02 0.08 0.64 -0.75 4.52 4.51 2bidA15 MET 99 HB2 0.02 -0.04 0.04 -0.04 2.15 2.12 2bidA15 MET 99 HB3 0.02 0.14 0.11 -0.04 2.03 2.26 2bidA15 MET 99 HG2 0.02 -0.01 -0.01 -0.04 2.63 2.58 2bidA15 MET 99 HG3 0.01 -0.06 -0.00 -0.04 2.56 2.47 2bidA15 MET 99 HE3 0.01 -0.01 -0.03 -0.04 2.10 2.02 2bidA15 ASP 100 H 0.03 0.44 0.03 -0.55 8.40 8.35 2bidA15 ASP 100 HA 0.03 0.02 0.44 -0.75 4.63 4.37 2bidA15 ASP 100 HB2 0.04 0.20 0.19 -0.04 2.71 3.10 2bidA15 ASP 100 HB3 0.04 0.02 -0.01 -0.04 2.70 2.71 2bidA15 ARG 101 H 0.02 0.47 -0.45 -0.55 8.46 7.95 2bidA15 ARG 101 HA 0.01 0.00 0.33 -0.75 4.34 3.92 2bidA15 ARG 101 HB2 0.02 0.21 0.07 -0.04 1.90 2.15 2bidA15 ARG 101 HB3 0.01 -0.05 -0.09 -0.04 1.80 1.63 2bidA15 ARG 101 HG2 0.01 0.01 0.05 -0.04 1.67 1.70 2bidA15 ARG 101 HG3 0.01 -0.03 0.01 -0.04 1.67 1.62 2bidA15 ARG 101 HD2 0.00 -0.05 0.01 -0.04 3.22 3.14 2bidA15 ARG 101 HD3 0.00 -0.01 -0.03 -0.04 3.22 3.14 2bidA15 SER 102 H 0.02 0.24 -0.82 -0.55 8.46 7.35 2bidA15 SER 102 HA 0.01 0.09 0.54 -0.75 4.49 4.39 2bidA15 SER 102 HB2 0.01 0.09 0.08 -0.04 3.95 4.09 2bidA15 SER 102 HB3 0.02 -0.06 0.18 -0.04 3.93 4.03 2bidA15 ILE 103 H 0.02 0.40 -0.55 -0.55 8.25 7.57 2bidA15 ILE 103 HA 0.05 -0.05 0.42 -0.75 4.18 3.84 2bidA15 ILE 103 HB 0.05 0.06 0.17 -0.04 1.89 2.13 2bidA15 ILE 103 HG12 0.13 -0.18 0.04 -0.04 1.49 1.44 2bidA15 ILE 103 HG13 0.06 0.06 0.09 -0.04 1.21 1.38 2bidA15 ILE 103 HG23 0.18 -0.01 -0.07 -0.04 0.93 0.98 2bidA15 ILE 103 HD13 -0.00 0.06 -0.01 -0.04 0.88 0.89 2bidA15 PRO 104 HA 0.03 0.15 0.36 -0.51 4.44 4.46 2bidA15 PRO 104 HB2 0.03 -0.24 0.07 -0.04 2.28 2.10 2bidA15 PRO 104 HB3 0.02 0.07 0.20 -0.04 2.02 2.27 2bidA15 PRO 104 HG2 0.03 -0.04 0.12 -0.04 2.03 2.09 2bidA15 PRO 104 HG3 0.02 0.14 0.16 -0.04 2.03 2.31 2bidA15 PRO 104 HD2 0.04 -0.18 0.26 -0.04 3.68 3.76 2bidA15 PRO 104 HD3 0.03 0.33 0.23 -0.04 3.65 4.21 2bidA15 PRO 105 HA 0.03 0.10 0.37 -0.51 4.44 4.42 2bidA15 PRO 105 HB2 0.01 0.01 -0.04 -0.04 2.28 2.22 2bidA15 PRO 105 HB3 0.01 0.03 0.12 -0.04 2.02 2.14 2bidA15 PRO 105 HG2 0.01 0.03 0.07 -0.04 2.03 2.10 2bidA15 PRO 105 HG3 0.02 0.06 0.11 -0.04 2.03 2.17 2bidA15 PRO 105 HD2 0.02 0.06 0.18 -0.04 3.68 3.90 2bidA15 PRO 105 HD3 0.02 0.16 0.21 -0.04 3.65 4.01 2bidA15 GLY 106 H 0.03 -0.07 -0.86 -0.55 8.43 6.97 2bidA15 GLY 106 HA2 0.02 0.06 0.20 -0.51 4.01 3.78 2bidA15 GLY 106 HA3 -0.01 0.14 0.55 -0.51 4.01 4.18 2bidA15 LEU 107 H 0.04 0.24 -0.01 -0.55 8.37 8.10 2bidA15 LEU 107 HA 0.01 0.18 0.64 -0.75 4.35 4.43 2bidA15 LEU 107 HB2 0.04 0.05 0.19 -0.04 1.64 1.87 2bidA15 LEU 107 HB3 0.03 0.03 0.12 -0.04 1.64 1.78 2bidA15 LEU 107 HG 0.02 -0.00 0.02 -0.04 1.64 1.64 2bidA15 LEU 107 HD13 0.03 0.03 0.03 -0.04 0.93 0.98 2bidA15 LEU 107 HD23 0.02 0.00 -0.03 -0.04 0.89 0.84 2bidA15 VAL 108 H 0.05 0.21 0.09 -0.55 8.24 8.04 2bidA15 VAL 108 HA 0.03 0.07 0.33 -0.75 4.13 3.80 2bidA15 VAL 108 HB 0.06 -0.01 -0.15 -0.04 2.12 1.99 2bidA15 VAL 108 HG13 0.07 0.06 -0.04 -0.04 0.97 1.03 2bidA15 VAL 108 HG23 0.15 -0.02 -0.03 -0.04 0.95 1.01 2bidA15 ASN 109 H -0.06 0.04 -0.60 -0.55 8.53 7.37 2bidA15 ASN 109 HA -0.16 0.05 0.24 -0.75 4.76 4.14 2bidA15 ASN 109 HB2 -0.08 0.09 -0.13 -0.04 2.88 2.71 2bidA15 ASN 109 HB3 -0.10 0.04 -0.08 -0.04 2.79 2.61 2bidA15 ASN 109 HD21 -0.08 0.04 0.08 -0.04 7.03 7.03 2bidA15 ASN 109 HD22 -0.16 0.09 0.02 -0.04 7.74 7.65 2bidA15 GLY 110 H -0.03 0.37 -0.20 -0.55 8.43 8.03 2bidA15 GLY 110 HA2 -0.02 0.03 0.36 -0.51 4.01 3.86 2bidA15 GLY 110 HA3 -0.01 0.10 0.34 -0.51 4.01 3.93 2bidA15 LEU 111 H -0.00 0.31 -0.11 -0.55 8.37 8.02 2bidA15 LEU 111 HA 0.00 -0.01 0.39 -0.75 4.35 3.98 2bidA15 LEU 111 HB2 0.01 0.04 0.19 -0.04 1.64 1.84 2bidA15 LEU 111 HB3 0.01 0.04 0.05 -0.04 1.64 1.70 2bidA15 LEU 111 HG 0.03 0.02 0.07 -0.04 1.64 1.71 2bidA15 LEU 111 HD13 0.02 -0.04 -0.13 -0.04 0.93 0.73 2bidA15 LEU 111 HD23 0.02 -0.00 0.01 -0.04 0.89 0.88 2bidA15 ALA 112 H -0.02 0.81 -0.17 -0.55 8.40 8.48 2bidA15 ALA 112 HA -0.02 -0.10 0.47 -0.75 4.34 3.94 2bidA15 ALA 112 HB3 -0.04 0.01 0.04 -0.04 1.41 1.38 2bidA15 LEU 113 H -0.03 0.54 -0.21 -0.55 8.37 8.13 2bidA15 LEU 113 HA -0.03 -0.01 0.47 -0.75 4.35 4.03 2bidA15 LEU 113 HB2 -0.02 0.13 0.18 -0.04 1.64 1.88 2bidA15 LEU 113 HB3 -0.02 -0.08 0.06 -0.04 1.64 1.55 2bidA15 LEU 113 HG -0.04 -0.03 -0.65 -0.04 1.64 0.88 2bidA15 LEU 113 HD13 -0.03 -0.02 -0.07 -0.04 0.93 0.77 2bidA15 LEU 113 HD23 -0.05 0.00 -0.12 -0.04 0.89 0.69 2bidA15 GLN 114 H -0.02 0.43 -0.20 -0.55 8.47 8.14 2bidA15 GLN 114 HA -0.01 0.10 0.65 -0.75 4.36 4.34 2bidA15 GLN 114 HB2 -0.01 0.06 0.10 -0.04 2.15 2.26 2bidA15 GLN 114 HB3 -0.01 -0.03 -0.03 -0.04 2.02 1.91 2bidA15 GLN 114 HG2 -0.01 -0.00 -0.05 -0.04 2.40 2.30 2bidA15 GLN 114 HG3 -0.01 -0.03 -0.03 -0.04 2.39 2.28 2bidA15 GLN 114 HE21 -0.01 -0.00 -0.03 -0.04 6.97 6.89 2bidA15 GLN 114 HE22 -0.02 -0.03 -0.01 -0.04 7.69 7.60 2bidA15 LEU 115 H -0.01 0.88 0.19 -0.55 8.37 8.89 2bidA15 LEU 115 HA -0.01 -0.03 0.35 -0.75 4.35 3.90 2bidA15 LEU 115 HB2 -0.01 0.25 0.12 -0.04 1.64 1.96 2bidA15 LEU 115 HB3 -0.01 -0.01 -0.08 -0.04 1.64 1.50 2bidA15 LEU 115 HG 0.00 -0.02 -0.01 -0.04 1.64 1.57 2bidA15 LEU 115 HD13 0.00 -0.01 -0.06 -0.04 0.93 0.83 2bidA15 LEU 115 HD23 -0.00 -0.02 -0.09 -0.04 0.89 0.73 2bidA15 ARG 116 H -0.02 0.41 -0.15 -0.55 8.46 8.14 2bidA15 ARG 116 HA -0.02 -0.07 0.26 -0.75 4.34 3.76 2bidA15 ARG 116 HB2 -0.02 0.21 0.15 -0.04 1.90 2.19 2bidA15 ARG 116 HB3 -0.02 0.04 -0.04 -0.04 1.80 1.73 2bidA15 ARG 116 HG2 -0.02 -0.13 -0.34 -0.04 1.67 1.14 2bidA15 ARG 116 HG3 -0.02 -0.03 -0.03 -0.04 1.67 1.55 2bidA15 ARG 116 HD2 -0.02 0.03 -0.02 -0.04 3.22 3.17 2bidA15 ARG 116 HD3 -0.02 0.04 -0.05 -0.04 3.22 3.16 2bidA15 ASN 117 H -0.02 0.24 -0.58 -0.55 8.53 7.63 2bidA15 ASN 117 HA -0.01 -0.02 0.31 -0.75 4.76 4.28 2bidA15 ASN 117 HB2 -0.01 0.21 0.07 -0.04 2.88 3.10 2bidA15 ASN 117 HB3 -0.01 -0.26 0.08 -0.04 2.79 2.56 2bidA15 ASN 117 HD21 -0.02 0.04 0.02 -0.04 7.03 7.04 2bidA15 ASN 117 HD22 -0.01 -0.03 0.04 -0.04 7.74 7.70 2bidA15 THR 118 H -0.01 0.06 0.15 -0.55 8.28 7.92 2bidA15 THR 118 HA -0.01 0.05 0.57 -0.75 4.39 4.24 2bidA15 THR 118 HB -0.02 0.10 0.18 -0.04 4.32 4.55 2bidA15 THR 118 HG23 -0.01 -0.02 0.09 -0.04 1.22 1.24 2bidA15 SER 119 H -0.00 0.17 0.19 -0.55 8.46 8.28 2bidA15 SER 119 HA 0.00 0.02 0.41 -0.75 4.49 4.17 2bidA15 SER 119 HB2 -0.01 -0.01 -0.33 -0.04 3.95 3.57 2bidA15 SER 119 HB3 -0.01 0.08 0.33 -0.04 3.93 4.28 2bidA15 ARG 120 H -0.01 0.44 -0.81 -0.55 8.46 7.52 2bidA15 ARG 120 HA -0.01 0.09 0.51 -0.75 4.34 4.18 2bidA15 ARG 120 HB2 -0.01 0.07 -0.02 -0.04 1.90 1.89 2bidA15 ARG 120 HB3 -0.01 -0.02 0.07 -0.04 1.80 1.79 2bidA15 ARG 120 HG2 -0.01 -0.00 -0.01 -0.04 1.67 1.61 2bidA15 ARG 120 HG3 -0.01 0.11 -0.13 -0.04 1.67 1.60 2bidA15 ARG 120 HD2 -0.01 0.01 0.00 -0.04 3.22 3.18 2bidA15 ARG 120 HD3 -0.01 -0.03 0.00 -0.04 3.22 3.14 2bidA15 SER 121 H -0.01 0.83 0.01 -0.55 8.46 8.75 2bidA15 SER 121 HA -0.01 0.05 0.33 -0.75 4.49 4.11 2bidA15 SER 121 HB2 -0.00 0.06 0.09 -0.04 3.95 4.05 2bidA15 SER 121 HB3 0.01 -0.08 -0.06 -0.04 3.93 3.76 2bidA15 GLU 122 H 0.01 0.16 -0.32 -0.55 8.60 7.90 2bidA15 GLU 122 HA 0.02 0.00 0.31 -0.75 4.29 3.87 2bidA15 GLU 122 HB2 0.00 0.10 0.07 -0.04 2.09 2.22 2bidA15 GLU 122 HB3 -0.01 0.03 -0.02 -0.04 1.99 1.94 2bidA15 GLU 122 HG2 -0.01 0.03 0.01 -0.04 2.34 2.32 2bidA15 GLU 122 HG3 0.05 -0.03 0.03 -0.04 2.34 2.35 2bidA15 GLU 123 H -0.02 0.50 -0.14 -0.55 8.60 8.40 2bidA15 GLU 123 HA -0.04 0.08 0.74 -0.75 4.29 4.32 2bidA15 GLU 123 HB2 -0.02 0.05 0.18 -0.04 2.09 2.26 2bidA15 GLU 123 HB3 -0.03 -0.00 0.03 -0.04 1.99 1.95 2bidA15 GLU 123 HG2 -0.03 -0.03 0.05 -0.04 2.34 2.29 2bidA15 GLU 123 HG3 -0.03 0.00 -0.00 -0.04 2.34 2.28 2bidA15 ASP 124 H -0.02 0.57 0.01 -0.55 8.40 8.41 2bidA15 ASP 124 HA -0.03 0.03 0.30 -0.75 4.63 4.17 2bidA15 ASP 124 HB2 -0.02 -0.14 -0.30 -0.04 2.71 2.21 2bidA15 ASP 124 HB3 -0.02 0.14 -0.18 -0.04 2.70 2.60 2bidA15 ARG 125 H -0.03 0.74 -0.17 -0.55 8.46 8.45 2bidA15 ARG 125 HA -0.03 0.02 0.42 -0.75 4.34 4.00 2bidA15 ARG 125 HB2 -0.01 -0.08 0.06 -0.04 1.90 1.82 2bidA15 ARG 125 HB3 -0.02 0.11 -0.08 -0.04 1.80 1.77 2bidA15 ARG 125 HG2 -0.01 -0.13 -0.03 -0.04 1.67 1.46 2bidA15 ARG 125 HG3 0.00 -0.01 -0.03 -0.04 1.67 1.59 2bidA15 ARG 125 HD2 0.03 -0.07 -0.07 -0.04 3.22 3.07 2bidA15 ARG 125 HD3 0.02 0.00 -0.13 -0.04 3.22 3.08 2bidA15 ASN 126 H -0.06 0.44 -0.29 -0.55 8.53 8.07 2bidA15 ASN 126 HA -0.22 -0.06 0.43 -0.75 4.76 4.15 2bidA15 ASN 126 HB2 -0.08 0.33 0.47 -0.04 2.88 3.55 2bidA15 ASN 126 HB3 -0.14 -0.05 0.08 -0.04 2.79 2.64 2bidA15 ASN 126 HD21 -0.05 0.95 0.32 -0.04 7.03 8.22 2bidA15 ASN 126 HD22 -0.04 -0.15 0.03 -0.04 7.74 7.55 2bidA15 ARG 127 H -0.09 0.76 -0.06 -0.55 8.46 8.52 2bidA15 ARG 127 HA -0.12 0.02 0.45 -0.75 4.34 3.94 2bidA15 ARG 127 HB2 -0.05 0.06 -0.05 -0.04 1.90 1.82 2bidA15 ARG 127 HB3 -0.06 -0.03 0.09 -0.04 1.80 1.76 2bidA15 ARG 127 HG2 -0.08 -0.08 0.04 -0.04 1.67 1.51 2bidA15 ARG 127 HG3 -0.05 0.24 -0.04 -0.04 1.67 1.77 2bidA15 ARG 127 HD2 -0.04 -0.03 -0.03 -0.04 3.22 3.08 2bidA15 ARG 127 HD3 -0.04 -0.00 -0.04 -0.04 3.22 3.10 2bidA15 ASP 128 H -0.08 0.15 -0.93 -0.55 8.40 7.00 2bidA15 ASP 128 HA -0.03 0.07 0.57 -0.75 4.63 4.48 2bidA15 ASP 128 HB2 -0.04 0.06 0.46 -0.04 2.71 3.16 2bidA15 ASP 128 HB3 -0.02 -0.11 0.03 -0.04 2.70 2.57 2bidA15 LEU 129 H -0.06 0.92 0.22 -0.55 8.37 8.91 2bidA15 LEU 129 HA 0.04 0.04 0.47 -0.75 4.35 4.15 2bidA15 LEU 129 HB2 -0.04 0.11 0.17 -0.04 1.64 1.83 2bidA15 LEU 129 HB3 0.21 -0.05 0.01 -0.04 1.64 1.77 2bidA15 LEU 129 HG 0.07 -0.02 -0.01 -0.04 1.64 1.63 2bidA15 LEU 129 HD13 0.08 0.01 0.07 -0.04 0.93 1.05 2bidA15 LEU 129 HD23 0.01 0.04 0.01 -0.04 0.89 0.92 2bidA15 ALA 130 H -0.29 0.56 -0.01 -0.55 8.40 8.12 2bidA15 ALA 130 HA 0.21 -0.03 0.41 -0.75 4.34 4.17 2bidA15 ALA 130 HB3 -0.50 0.01 0.12 -0.04 1.41 1.00 2bidA15 THR 131 H -0.06 0.23 -0.69 -0.55 8.28 7.21 2bidA15 THR 131 HA -0.01 0.02 0.51 -0.75 4.39 4.16 2bidA15 THR 131 HB -0.03 0.20 0.28 -0.04 4.32 4.73 2bidA15 THR 131 HG23 -0.02 -0.04 -0.05 -0.04 1.22 1.07 2bidA15 ALA 132 H 0.00 0.76 -0.02 -0.55 8.40 8.60 2bidA15 ALA 132 HA -0.00 0.02 0.46 -0.75 4.34 4.06 2bidA15 ALA 132 HB3 0.02 -0.03 0.13 -0.04 1.41 1.49 2bidA15 LEU 133 H 0.08 0.86 -0.17 -0.55 8.37 8.59 2bidA15 LEU 133 HA 0.03 0.00 0.47 -0.75 4.35 4.10 2bidA15 LEU 133 HB2 0.22 0.13 0.25 -0.04 1.64 2.19 2bidA15 LEU 133 HB3 0.05 -0.05 0.04 -0.04 1.64 1.64 2bidA15 LEU 133 HG 0.26 0.09 0.02 -0.04 1.64 1.96 2bidA15 LEU 133 HD13 -0.15 -0.01 -0.04 -0.04 0.93 0.69 2bidA15 LEU 133 HD23 0.02 0.03 0.16 -0.04 0.89 1.06 2bidA15 GLU 134 H 0.06 0.53 0.03 -0.55 8.60 8.68 2bidA15 GLU 134 HA -0.02 -0.03 0.29 -0.75 4.29 3.78 2bidA15 GLU 134 HB2 0.03 0.25 0.22 -0.04 2.09 2.55 2bidA15 GLU 134 HB3 -0.01 0.03 -0.04 -0.04 1.99 1.94 2bidA15 GLU 134 HG2 -0.01 -0.02 0.06 -0.04 2.34 2.34 2bidA15 GLU 134 HG3 0.03 -0.04 0.06 -0.04 2.34 2.35 2bidA15 GLN 135 H -0.02 0.17 -1.19 -0.55 8.47 6.88 2bidA15 GLN 135 HA -0.06 0.03 0.47 -0.75 4.36 4.05 2bidA15 GLN 135 HB2 -0.03 0.21 0.24 -0.04 2.15 2.53 2bidA15 GLN 135 HB3 -0.05 -0.07 0.04 -0.04 2.02 1.90 2bidA15 GLN 135 HG2 -0.03 -0.05 0.01 -0.04 2.40 2.29 2bidA15 GLN 135 HG3 -0.02 0.02 -0.04 -0.04 2.39 2.31 2bidA15 GLN 135 HE21 -0.02 0.01 -0.03 -0.04 6.97 6.89 2bidA15 GLN 135 HE22 -0.02 -0.04 -0.02 -0.04 7.69 7.57 2bidA15 LEU 136 H -0.09 0.57 0.22 -0.55 8.37 8.53 2bidA15 LEU 136 HA -0.33 0.03 0.44 -0.75 4.35 3.74 2bidA15 LEU 136 HB2 -0.04 0.10 0.24 -0.04 1.64 1.90 2bidA15 LEU 136 HB3 0.00 -0.04 0.02 -0.04 1.64 1.59 2bidA15 LEU 136 HG 0.06 -0.03 0.05 -0.04 1.64 1.68 2bidA15 LEU 136 HD13 0.13 -0.01 0.05 -0.04 0.93 1.06 2bidA15 LEU 136 HD23 -0.02 0.02 0.04 -0.04 0.89 0.89 2bidA15 LEU 137 H -0.18 0.72 -0.23 -0.55 8.37 8.13 2bidA15 LEU 137 HA -0.21 0.06 0.56 -0.75 4.35 4.01 2bidA15 LEU 137 HB2 -0.06 0.01 -0.12 -0.04 1.64 1.43 2bidA15 LEU 137 HB3 -0.03 0.02 -0.03 -0.04 1.64 1.56 2bidA15 LEU 137 HG -0.02 0.08 -0.05 -0.04 1.64 1.60 2bidA15 LEU 137 HD13 -0.03 -0.06 -0.12 -0.04 0.93 0.68 2bidA15 LEU 137 HD23 0.11 0.01 -0.12 -0.04 0.89 0.85 2bidA15 GLN 138 H -0.18 0.29 -0.51 -0.55 8.47 7.52 2bidA15 GLN 138 HA -0.07 -0.07 0.33 -0.75 4.36 3.80 2bidA15 GLN 138 HB2 -0.10 0.25 0.45 -0.04 2.15 2.71 2bidA15 GLN 138 HB3 -0.08 -0.11 0.02 -0.04 2.02 1.81 2bidA15 GLN 138 HG2 -0.04 -0.10 0.12 -0.04 2.40 2.33 2bidA15 GLN 138 HG3 -0.04 -0.00 0.04 -0.04 2.39 2.35 2bidA15 GLN 138 HE21 -0.03 0.04 0.08 -0.04 6.97 7.02 2bidA15 GLN 138 HE22 -0.02 -0.06 0.01 -0.04 7.69 7.58 2bidA15 ALA 139 H -0.37 0.12 -0.93 -0.55 8.40 6.67 2bidA15 ALA 139 HA -0.01 0.13 0.83 -0.75 4.34 4.53 2bidA15 ALA 139 HB3 -0.01 -0.01 -0.00 -0.04 1.41 1.34 2bidA15 TYR 140 H -0.26 0.05 -0.12 -0.55 8.29 7.42 2bidA15 TYR 140 HA -0.00 0.09 0.79 -0.75 4.56 4.69 2bidA15 TYR 140 HB2 -0.01 -0.07 0.22 -0.04 3.06 3.16 2bidA15 TYR 140 HB3 -0.01 -0.04 0.07 -0.04 2.98 2.96 2bidA15 TYR 140 HD2 -0.00 -0.06 -0.36 -0.04 7.15 6.68 2bidA15 TYR 140 HE2 -0.00 -0.09 -0.04 -0.04 6.85 6.68 2bidA15 PRO 141 HA 0.03 0.06 0.28 -0.51 4.44 4.30 2bidA15 PRO 141 HB2 0.03 -0.04 -0.05 -0.04 2.28 2.17 2bidA15 PRO 141 HB3 0.02 -0.03 0.10 -0.04 2.02 2.07 2bidA15 PRO 141 HG2 0.03 -0.00 0.08 -0.04 2.03 2.09 2bidA15 PRO 141 HG3 0.04 0.08 0.07 -0.04 2.03 2.18 2bidA15 PRO 141 HD2 0.07 0.02 0.21 -0.04 3.68 3.95 2bidA15 PRO 141 HD3 0.11 0.51 0.34 -0.04 3.65 4.56 2bidA15 ARG 142 H 0.02 0.12 0.11 -0.55 8.46 8.15 2bidA15 ARG 142 HA 0.01 0.16 0.42 -0.75 4.34 4.19 2bidA15 ARG 142 HB2 0.01 0.03 0.06 -0.04 1.90 1.96 2bidA15 ARG 142 HB3 0.00 -0.02 -0.25 -0.04 1.80 1.49 2bidA15 ARG 142 HG2 -0.01 -0.15 -0.14 -0.04 1.67 1.33 2bidA15 ARG 142 HG3 -0.00 0.10 -0.06 -0.04 1.67 1.67 2bidA15 ARG 142 HD2 -0.00 0.06 -0.04 -0.04 3.22 3.20 2bidA15 ARG 142 HD3 -0.00 0.02 -0.08 -0.04 3.22 3.12 2bidA15 ASP 143 H 0.01 0.06 -0.14 -0.55 8.40 7.79 2bidA15 ASP 143 HA 0.01 0.04 0.32 -0.75 4.63 4.24 2bidA15 ASP 143 HB2 0.01 0.04 -0.21 -0.04 2.71 2.50 2bidA15 ASP 143 HB3 0.01 0.23 0.12 -0.04 2.70 3.01 2bidA15 MET 144 H 0.00 0.84 -0.00 -0.55 8.47 8.76 2bidA15 MET 144 HA 0.00 0.10 0.49 -0.75 4.52 4.36 2bidA15 MET 144 HB2 0.00 0.05 -0.33 -0.04 2.15 1.83 2bidA15 MET 144 HB3 0.00 -0.04 -0.01 -0.04 2.03 1.94 2bidA15 MET 144 HG2 0.00 0.04 0.13 -0.04 2.63 2.76 2bidA15 MET 144 HG3 0.00 -0.01 -0.00 -0.04 2.56 2.51 2bidA15 MET 144 HE3 0.00 0.00 0.01 -0.04 2.10 2.07 2bidA15 GLU 145 H 0.00 0.33 0.26 -0.55 8.60 8.64 2bidA15 GLU 145 HA -0.00 0.13 0.69 -0.75 4.29 4.35 2bidA15 GLU 145 HB2 0.01 -0.10 -0.04 -0.04 2.09 1.92 2bidA15 GLU 145 HB3 0.01 -0.00 0.13 -0.04 1.99 2.08 2bidA15 GLU 145 HG2 0.00 0.22 -0.36 -0.04 2.34 2.16 2bidA15 GLU 145 HG3 0.00 -0.10 -0.36 -0.04 2.34 1.84 2bidA15 LYS 146 H -0.03 0.16 0.18 -0.55 8.42 8.18 2bidA15 LYS 146 HA -0.03 0.27 0.73 -0.75 4.32 4.54 2bidA15 LYS 146 HB2 -0.06 -0.01 0.13 -0.04 1.87 1.89 2bidA15 LYS 146 HB3 -0.10 -0.00 -0.02 -0.04 1.79 1.63 2bidA15 LYS 146 HG2 -0.03 0.07 -0.00 -0.04 1.46 1.46 2bidA15 LYS 146 HG3 -0.02 0.01 -0.06 -0.04 1.46 1.35 2bidA15 LYS 146 HD2 -0.01 0.06 -0.05 -0.04 1.69 1.65 2bidA15 LYS 146 HD3 -0.03 -0.04 -0.01 -0.04 1.68 1.56 2bidA15 LYS 146 HE2 -0.04 -0.03 -0.02 -0.04 2.99 2.86 2bidA15 LYS 146 HE3 -0.04 -0.02 -0.05 -0.04 2.99 2.84 2bidA15 GLU 147 H -0.05 0.04 0.03 -0.55 8.60 8.07 2bidA15 GLU 147 HA -0.30 0.04 0.32 -0.75 4.29 3.60 2bidA15 GLU 147 HB2 0.28 0.06 0.07 -0.04 2.09 2.45 2bidA15 GLU 147 HB3 0.17 0.03 0.08 -0.04 1.99 2.23 2bidA15 GLU 147 HG2 0.02 0.04 0.10 -0.04 2.34 2.46 2bidA15 GLU 147 HG3 0.02 -0.11 -0.06 -0.04 2.34 2.16 2bidA15 LYS 148 H 0.12 0.10 -0.12 -0.55 8.42 7.96 2bidA15 LYS 148 HA 0.30 0.17 0.34 -0.75 4.32 4.39 2bidA15 LYS 148 HB2 0.08 0.01 0.09 -0.04 1.87 2.01 2bidA15 LYS 148 HB3 0.04 -0.09 0.11 -0.04 1.79 1.80 2bidA15 LYS 148 HG2 0.03 0.02 -0.16 -0.04 1.46 1.32 2bidA15 LYS 148 HG3 0.05 0.04 0.01 -0.04 1.46 1.52 2bidA15 LYS 148 HD2 -0.00 -0.00 -0.03 -0.04 1.69 1.62 2bidA15 LYS 148 HD3 0.01 -0.00 -0.01 -0.04 1.68 1.64 2bidA15 LYS 148 HE2 0.00 0.01 -0.00 -0.04 2.99 2.95 2bidA15 LYS 148 HE3 0.00 -0.00 -0.04 -0.04 2.99 2.91 2bidA15 THR 149 H 0.01 0.13 -0.06 -0.55 8.28 7.82 2bidA15 THR 149 HA 0.00 0.03 0.34 -0.75 4.39 4.00 2bidA15 THR 149 HB 0.01 0.05 0.11 -0.04 4.32 4.44 2bidA15 THR 149 HG23 0.05 0.01 -0.05 -0.04 1.22 1.19 2bidA15 MET 150 H -0.08 0.83 -0.15 -0.55 8.47 8.52 2bidA15 MET 150 HA -0.08 0.01 0.42 -0.75 4.52 4.13 2bidA15 MET 150 HB2 -0.13 -0.05 0.04 -0.04 2.15 1.97 2bidA15 MET 150 HB3 -0.29 -0.07 -0.13 -0.04 2.03 1.50 2bidA15 MET 150 HG2 -0.15 -0.03 0.01 -0.04 2.63 2.42 2bidA15 MET 150 HG3 -0.13 -0.00 -0.05 -0.04 2.56 2.34 2bidA15 MET 150 HE3 -0.26 -0.02 -0.06 -0.04 2.10 1.72 2bidA15 LEU 151 H -0.34 1.07 0.12 -0.55 8.37 8.68 2bidA15 LEU 151 HA -0.32 -0.06 0.50 -0.75 4.35 3.72 2bidA15 LEU 151 HB2 -1.24 0.28 0.12 -0.04 1.64 0.76 2bidA15 LEU 151 HB3 -0.44 -0.01 -0.07 -0.04 1.64 1.07 2bidA15 LEU 151 HG -1.81 -0.10 -0.04 -0.04 1.64 -0.35 2bidA15 LEU 151 HD13 -0.25 -0.02 -0.02 -0.04 0.93 0.60 2bidA15 LEU 151 HD23 -0.65 0.02 -0.07 -0.04 0.89 0.15 2bidA15 VAL 152 H -0.03 0.88 0.17 -0.55 8.24 8.71 2bidA15 VAL 152 HA 0.02 -0.01 0.26 -0.75 4.13 3.65 2bidA15 VAL 152 HB 0.01 0.10 -0.01 -0.04 2.12 2.18 2bidA15 VAL 152 HG13 0.01 -0.02 -0.20 -0.04 0.97 0.72 2bidA15 VAL 152 HG23 0.05 -0.03 -0.09 -0.04 0.95 0.84 2bidA15 LEU 153 H -0.02 0.39 -0.58 -0.55 8.37 7.61 2bidA15 LEU 153 HA 0.03 0.03 0.42 -0.75 4.35 4.08 2bidA15 LEU 153 HB2 0.01 0.45 0.24 -0.04 1.64 2.30 2bidA15 LEU 153 HB3 0.03 -0.08 0.13 -0.04 1.64 1.68 2bidA15 LEU 153 HG 0.04 0.00 0.02 -0.04 1.64 1.67 2bidA15 LEU 153 HD13 0.11 -0.00 -0.00 -0.04 0.93 0.99 2bidA15 LEU 153 HD23 0.05 -0.02 -0.02 -0.04 0.89 0.85 2bidA15 ALA 154 H -0.00 0.43 0.13 -0.55 8.40 8.41 2bidA15 ALA 154 HA 0.07 -0.03 0.37 -0.75 4.34 3.99 2bidA15 ALA 154 HB3 0.08 0.08 0.12 -0.04 1.41 1.65 2bidA15 LEU 155 H -0.00 0.63 -0.13 -0.55 8.37 8.32 2bidA15 LEU 155 HA 0.11 -0.13 0.39 -0.75 4.35 3.97 2bidA15 LEU 155 HB2 0.02 0.22 -0.06 -0.04 1.64 1.77 2bidA15 LEU 155 HB3 0.07 -0.07 -0.03 -0.04 1.64 1.56 2bidA15 LEU 155 HG -0.07 -0.03 -0.00 -0.04 1.64 1.49 2bidA15 LEU 155 HD13 0.10 -0.01 -0.07 -0.04 0.93 0.91 2bidA15 LEU 155 HD23 0.06 -0.03 0.06 -0.04 0.89 0.93 2bidA15 LEU 156 H 0.05 0.52 -0.23 -0.55 8.37 8.16 2bidA15 LEU 156 HA 0.12 -0.06 0.34 -0.75 4.35 3.99 2bidA15 LEU 156 HB2 0.04 0.36 0.41 -0.04 1.64 2.41 2bidA15 LEU 156 HB3 0.05 -0.12 -0.02 -0.04 1.64 1.50 2bidA15 LEU 156 HG 0.03 -0.07 0.02 -0.04 1.64 1.58 2bidA15 LEU 156 HD13 0.06 -0.03 -0.01 -0.04 0.93 0.91 2bidA15 LEU 156 HD23 0.02 -0.08 0.05 -0.04 0.89 0.84 2bidA15 LEU 157 H 0.06 0.63 -0.28 -0.55 8.37 8.24 2bidA15 LEU 157 HA 0.04 -0.05 0.35 -0.75 4.35 3.94 2bidA15 LEU 157 HB2 0.06 0.16 0.22 -0.04 1.64 2.03 2bidA15 LEU 157 HB3 0.04 -0.12 0.06 -0.04 1.64 1.58 2bidA15 LEU 157 HG 0.05 0.08 -0.18 -0.04 1.64 1.55 2bidA15 LEU 157 HD13 0.04 -0.03 -0.03 -0.04 0.93 0.87 2bidA15 LEU 157 HD23 0.04 -0.01 -0.07 -0.04 0.89 0.81 2bidA15 ALA 158 H 0.07 0.47 -0.07 -0.55 8.40 8.33 2bidA15 ALA 158 HA 0.02 -0.03 0.39 -0.75 4.34 3.97 2bidA15 ALA 158 HB3 0.05 -0.01 0.17 -0.04 1.41 1.59 2bidA15 LYS 159 H 0.09 0.37 0.08 -0.55 8.42 8.42 2bidA15 LYS 159 HA -0.13 -0.07 0.29 -0.75 4.32 3.65 2bidA15 LYS 159 HB2 -0.15 -0.07 0.04 -0.04 1.87 1.65 2bidA15 LYS 159 HB3 0.27 0.12 0.05 -0.04 1.79 2.18 2bidA15 LYS 159 HG2 0.02 -0.00 -0.12 -0.04 1.46 1.31 2bidA15 LYS 159 HG3 0.27 0.00 -0.05 -0.04 1.46 1.64 2bidA15 LYS 159 HD2 0.20 -0.06 -0.07 -0.04 1.69 1.73 2bidA15 LYS 159 HD3 0.10 0.13 -0.34 -0.04 1.68 1.53 2bidA15 LYS 159 HE2 0.08 -0.01 -0.15 -0.04 2.99 2.87 2bidA15 LYS 159 HE3 0.09 0.06 -0.08 -0.04 2.99 3.02 2bidA15 LYS 160 H 0.06 0.45 -0.90 -0.55 8.42 7.48 2bidA15 LYS 160 HA 0.05 0.02 0.41 -0.75 4.32 4.05 2bidA15 LYS 160 HB2 0.05 0.33 0.30 -0.04 1.87 2.51 2bidA15 LYS 160 HB3 0.04 -0.20 0.11 -0.04 1.79 1.70 2bidA15 LYS 160 HG2 0.05 -0.12 0.01 -0.04 1.46 1.37 2bidA15 LYS 160 HG3 0.06 0.01 0.01 -0.04 1.46 1.49 2bidA15 LYS 160 HD2 0.05 -0.02 -0.27 -0.04 1.69 1.41 2bidA15 LYS 160 HD3 0.04 -0.06 -0.20 -0.04 1.68 1.43 2bidA15 LYS 160 HE2 0.04 -0.06 -0.03 -0.04 2.99 2.90 2bidA15 LYS 160 HE3 0.04 0.02 -0.06 -0.04 2.99 2.95 2bidA15 VAL 161 H 0.02 0.58 0.24 -0.55 8.24 8.54 2bidA15 VAL 161 HA 0.04 -0.10 0.36 -0.75 4.13 3.68 2bidA15 VAL 161 HB -0.00 -0.03 0.10 -0.04 2.12 2.14 2bidA15 VAL 161 HG13 0.01 0.08 0.06 -0.04 0.97 1.08 2bidA15 VAL 161 HG23 -0.02 -0.01 -0.17 -0.04 0.95 0.70 2bidA15 ALA 162 H -0.01 0.44 -0.52 -0.55 8.40 7.76 2bidA15 ALA 162 HA -0.06 0.02 0.29 -0.75 4.34 3.83 2bidA15 ALA 162 HB3 -0.07 -0.01 -0.06 -0.04 1.41 1.24 2bidA15 SER 163 H 0.01 0.63 -0.36 -0.55 8.46 8.21 2bidA15 SER 163 HA 0.02 0.07 0.39 -0.75 4.49 4.22 2bidA15 SER 163 HB2 0.03 0.06 0.19 -0.04 3.95 4.20 2bidA15 SER 163 HB3 0.05 -0.14 0.08 -0.04 3.93 3.88 2bidA15 HIS 164 H 0.11 0.19 -0.05 -0.55 8.41 8.12 2bidA15 HIS 164 HA 0.03 0.12 0.58 -0.75 4.63 4.60 2bidA15 HIS 164 HB2 0.01 -0.06 0.07 -0.04 3.26 3.24 2bidA15 HIS 164 HB3 0.00 -0.04 0.00 -0.04 3.20 3.12 2bidA15 HIS 164 HD2 0.01 0.03 -0.03 -0.04 6.97 6.94 2bidA15 HIS 164 HE1 0.01 0.06 -0.00 -0.04 7.75 7.77 2bidA15 THR 165 H 0.07 1.08 0.11 -0.55 8.28 8.99 2bidA15 THR 165 HA 0.03 0.20 0.84 -0.75 4.39 4.71 2bidA15 THR 165 HB -0.02 -0.03 0.07 -0.04 4.32 4.30 2bidA15 THR 165 HG23 -0.03 -0.08 -0.11 -0.04 1.22 0.95 2bidA15 PRO 166 HA -0.45 0.22 0.51 -0.51 4.44 4.21 2bidA15 PRO 166 HB2 -1.50 -0.08 0.27 -0.04 2.28 0.93 2bidA15 PRO 166 HB3 -1.24 0.21 0.12 -0.04 2.02 1.06 2bidA15 PRO 166 HG2 -0.05 -0.08 0.02 -0.04 2.03 1.89 2bidA15 PRO 166 HG3 0.21 0.09 0.09 -0.04 2.03 2.38 2bidA15 PRO 166 HD2 -0.01 -0.02 0.17 -0.04 3.68 3.78 2bidA15 PRO 166 HD3 0.02 0.55 0.03 -0.04 3.65 4.21 2bidA15 SER 167 H -0.13 0.29 -0.76 -0.55 8.46 7.31 2bidA15 SER 167 HA -0.12 0.17 0.75 -0.75 4.49 4.53 2bidA15 SER 167 HB2 -0.06 0.08 -0.19 -0.04 3.95 3.74 2bidA15 SER 167 HB3 -0.05 0.02 -0.07 -0.04 3.93 3.78 2bidA15 LEU 168 H -0.11 0.31 0.07 -0.55 8.37 8.10 2bidA15 LEU 168 HA -0.07 0.24 0.84 -0.75 4.35 4.60 2bidA15 LEU 168 HB2 -0.06 0.17 -0.01 -0.04 1.64 1.70 2bidA15 LEU 168 HB3 -0.05 -0.10 0.04 -0.04 1.64 1.49 2bidA15 LEU 168 HG -0.04 0.08 -0.19 -0.04 1.64 1.45 2bidA15 LEU 168 HD13 -0.03 0.00 -0.04 -0.04 0.93 0.82 2bidA15 LEU 168 HD23 -0.03 -0.02 -0.22 -0.04 0.89 0.57 2bidA15 LEU 169 H -0.12 0.16 -0.13 -0.55 8.37 7.73 2bidA15 LEU 169 HA -0.02 0.13 0.30 -0.75 4.35 4.00 2bidA15 LEU 169 HB2 -0.15 -0.02 0.02 -0.04 1.64 1.45 2bidA15 LEU 169 HB3 -0.19 0.03 -0.08 -0.04 1.64 1.36 2bidA15 LEU 169 HG -0.12 0.06 0.03 -0.04 1.64 1.56 2bidA15 LEU 169 HD13 -0.14 0.03 -0.02 -0.04 0.93 0.76 2bidA15 LEU 169 HD23 0.11 0.02 -0.06 -0.04 0.89 0.92 2bidA15 ARG 170 H -0.21 0.17 -0.17 -0.55 8.46 7.70 2bidA15 ARG 170 HA -0.51 0.03 0.26 -0.75 4.34 3.37 2bidA15 ARG 170 HB2 -0.24 0.04 -0.11 -0.04 1.90 1.55 2bidA15 ARG 170 HB3 -0.25 0.06 0.04 -0.04 1.80 1.60 2bidA15 ARG 170 HG2 -0.15 0.01 -0.07 -0.04 1.67 1.42 2bidA15 ARG 170 HG3 -0.13 -0.11 -0.23 -0.04 1.67 1.15 2bidA15 ARG 170 HD2 -0.07 -0.01 -0.07 -0.04 3.22 3.03 2bidA15 ARG 170 HD3 -0.08 0.02 -0.05 -0.04 3.22 3.08 2bidA15 ASP 171 H -0.13 0.14 -0.90 -0.55 8.40 6.97 2bidA15 ASP 171 HA -0.08 -0.03 0.40 -0.75 4.63 4.17 2bidA15 ASP 171 HB2 -0.06 0.06 0.11 -0.04 2.71 2.79 2bidA15 ASP 171 HB3 -0.03 -0.03 -0.01 -0.04 2.70 2.59 2bidA15 VAL 172 H -0.04 0.54 0.11 -0.55 8.24 8.30 2bidA15 VAL 172 HA -0.01 -0.09 0.31 -0.75 4.13 3.59 2bidA15 VAL 172 HB -0.16 -0.02 -0.11 -0.04 2.12 1.78 2bidA15 VAL 172 HG13 -0.04 -0.01 -0.42 -0.04 0.97 0.46 2bidA15 VAL 172 HG23 0.01 0.03 0.05 -0.04 0.95 1.00 2bidA15 PHE 173 H 0.16 0.60 -0.43 -0.55 8.34 8.11 2bidA15 PHE 173 HA -0.16 -0.03 0.29 -0.75 4.62 3.97 2bidA15 PHE 173 HB2 -0.39 0.14 -0.01 -0.04 3.15 2.85 2bidA15 PHE 173 HB3 -0.23 -0.01 -0.07 -0.04 3.06 2.71 2bidA15 PHE 173 HD2 -0.42 0.05 -0.17 -0.04 7.28 6.69 2bidA15 PHE 173 HE2 -0.90 0.02 -0.14 -0.04 7.38 6.31 2bidA15 PHE 173 HZ -0.07 0.06 -0.08 -0.04 7.32 7.20 2bidA15 HIS 174 H -0.18 0.52 -0.02 -0.55 8.41 8.18 2bidA15 HIS 174 HA 0.05 -0.03 0.30 -0.75 4.63 4.20 2bidA15 HIS 174 HB2 0.02 0.05 0.13 -0.04 3.26 3.43 2bidA15 HIS 174 HB3 0.02 -0.06 0.01 -0.04 3.20 3.13 2bidA15 HIS 174 HD2 -0.01 -0.08 -0.03 -0.04 6.97 6.81 2bidA15 HIS 174 HE1 -0.04 -0.02 -0.01 -0.04 7.75 7.63 2bidA15 THR 175 H 0.09 1.12 -0.11 -0.55 8.28 8.83 2bidA15 THR 175 HA 0.08 -0.05 0.27 -0.75 4.39 3.93 2bidA15 THR 175 HB 0.05 0.23 0.25 -0.04 4.32 4.82 2bidA15 THR 175 HG23 0.08 -0.03 -0.05 -0.04 1.22 1.18 2bidA15 THR 176 H 0.11 0.48 0.06 -0.55 8.28 8.38 2bidA15 THR 176 HA 0.14 -0.03 0.44 -0.75 4.39 4.18 2bidA15 THR 176 HB 0.14 -0.06 0.07 -0.04 4.32 4.43 2bidA15 THR 176 HG23 0.25 0.04 0.13 -0.04 1.22 1.60 2bidA15 VAL 177 H 0.11 0.54 -0.14 -0.55 8.24 8.20 2bidA15 VAL 177 HA 0.10 -0.10 0.39 -0.75 4.13 3.77 2bidA15 VAL 177 HB 0.13 0.08 0.01 -0.04 2.12 2.29 2bidA15 VAL 177 HG13 0.08 -0.05 -0.03 -0.04 0.97 0.93 2bidA15 VAL 177 HG23 0.07 -0.05 -0.01 -0.04 0.95 0.92 2bidA15 ASN 178 H 0.12 0.57 -0.60 -0.55 8.53 8.07 2bidA15 ASN 178 HA 0.06 0.07 0.72 -0.75 4.76 4.86 2bidA15 ASN 178 HB2 0.08 0.34 0.06 -0.04 2.88 3.33 2bidA15 ASN 178 HB3 0.04 -0.07 0.07 -0.04 2.79 2.79 2bidA15 ASN 178 HD21 0.07 -0.02 -0.15 -0.04 7.03 6.89 2bidA15 ASN 178 HD22 -0.02 -0.04 -0.03 -0.04 7.74 7.61 2bidA15 PHE 179 H 0.18 0.52 0.20 -0.55 8.34 8.69 2bidA15 PHE 179 HA -0.01 0.05 0.37 -0.75 4.62 4.28 2bidA15 PHE 179 HB2 -0.00 0.10 0.17 -0.04 3.15 3.37 2bidA15 PHE 179 HB3 -0.03 -0.01 0.05 -0.04 3.06 3.03 2bidA15 PHE 179 HD2 -0.03 -0.02 0.08 -0.04 7.28 7.27 2bidA15 PHE 179 HE2 -0.03 0.03 -0.13 -0.04 7.38 7.21 2bidA15 PHE 179 HZ -0.03 0.05 0.07 -0.04 7.32 7.37 2bidA15 ILE 180 H 0.14 0.46 -0.45 -0.55 8.25 7.86 2bidA15 ILE 180 HA -0.01 -0.06 0.55 -0.75 4.18 3.91 2bidA15 ILE 180 HB 0.09 0.12 0.09 -0.04 1.89 2.15 2bidA15 ILE 180 HG12 -0.05 -0.11 -0.01 -0.04 1.49 1.27 2bidA15 ILE 180 HG13 0.00 0.01 0.07 -0.04 1.21 1.25 2bidA15 ILE 180 HG23 0.13 -0.09 -0.00 -0.04 0.93 0.93 2bidA15 ILE 180 HD13 0.14 -0.05 -0.08 -0.04 0.88 0.86 2bidA15 ASN 181 H 0.08 0.31 -0.20 -0.55 8.53 8.18 2bidA15 ASN 181 HA 0.05 -0.10 0.36 -0.75 4.76 4.31 2bidA15 ASN 181 HB2 0.05 0.27 0.40 -0.04 2.88 3.57 2bidA15 ASN 181 HB3 0.03 -0.05 0.08 -0.04 2.79 2.81 2bidA15 ASN 181 HD21 0.04 -0.15 0.07 -0.04 7.03 6.95 2bidA15 ASN 181 HD22 0.03 0.01 0.07 -0.04 7.74 7.80 2bidA15 GLN 182 H 0.09 0.31 -0.87 -0.55 8.47 7.46 2bidA15 GLN 182 HA 0.04 0.05 0.47 -0.75 4.36 4.17 2bidA15 GLN 182 HB2 0.09 0.04 -0.03 -0.04 2.15 2.21 2bidA15 GLN 182 HB3 0.14 0.01 0.05 -0.04 2.02 2.18 2bidA15 GLN 182 HG2 0.03 0.02 0.05 -0.04 2.40 2.46 2bidA15 GLN 182 HG3 0.01 -0.04 -0.02 -0.04 2.39 2.30 2bidA15 GLN 182 HE21 0.03 0.02 -0.04 -0.04 6.97 6.94 2bidA15 GLN 182 HE22 0.04 -0.02 -0.03 -0.04 7.69 7.63 2bidA15 ASN 183 H 0.07 0.20 -0.05 -0.55 8.53 8.21 2bidA15 ASN 183 HA 0.03 0.22 0.85 -0.75 4.76 5.11 2bidA15 ASN 183 HB2 0.01 -0.05 0.10 -0.04 2.88 2.90 2bidA15 ASN 183 HB3 0.04 0.09 0.02 -0.04 2.79 2.90 2bidA15 ASN 183 HD21 0.10 0.06 -0.31 -0.04 7.03 6.83 2bidA15 ASN 183 HD22 0.26 0.05 0.04 -0.04 7.74 8.04 2bidA15 LEU 184 H -0.01 0.13 0.21 -0.55 8.37 8.15 2bidA15 LEU 184 HA 0.01 0.03 0.39 -0.75 4.35 4.03 2bidA15 LEU 184 HB2 -0.11 0.08 0.23 -0.04 1.64 1.80 2bidA15 LEU 184 HB3 0.04 -0.11 0.01 -0.04 1.64 1.53 2bidA15 LEU 184 HG -0.12 0.04 0.10 -0.04 1.64 1.61 2bidA15 LEU 184 HD13 -0.47 0.00 0.02 -0.04 0.93 0.44 2bidA15 LEU 184 HD23 0.08 -0.00 0.06 -0.04 0.89 0.99 2bidA15 ARG 185 H 0.04 0.46 -0.14 -0.55 8.46 8.27 2bidA15 ARG 185 HA 0.06 -0.05 -0.05 -0.75 4.34 3.55 2bidA15 ARG 185 HB2 0.04 0.15 -0.08 -0.04 1.90 1.96 2bidA15 ARG 185 HB3 0.04 0.28 -0.25 -0.04 1.80 1.83 2bidA15 ARG 185 HG2 0.03 -0.05 0.06 -0.04 1.67 1.68 2bidA15 ARG 185 HG3 0.04 -0.12 -0.28 -0.04 1.67 1.26 2bidA15 ARG 185 HD2 0.03 -0.03 -0.01 -0.04 3.22 3.16 2bidA15 ARG 185 HD3 0.03 0.14 -0.00 -0.04 3.22 3.35 2bidA15 THR 186 H 0.04 0.51 0.52 -0.55 8.28 8.80 2bidA15 THR 186 HA 0.02 -0.02 0.34 -0.75 4.39 3.98 2bidA15 THR 186 HB 0.03 0.11 0.12 -0.04 4.32 4.54 2bidA15 THR 186 HG23 0.00 -0.02 0.02 -0.04 1.22 1.18 2bidA15 TYR 187 H 0.13 0.13 -1.31 -0.55 8.29 6.70 2bidA15 TYR 187 HA -0.03 0.08 0.27 -0.75 4.56 4.12 2bidA15 TYR 187 HB2 -0.05 -0.01 -0.03 -0.04 3.06 2.93 2bidA15 TYR 187 HB3 -0.04 -0.04 -0.08 -0.04 2.98 2.78 2bidA15 TYR 187 HD2 -0.06 -0.05 -0.17 -0.04 7.15 6.83 2bidA15 TYR 187 HE2 -0.09 -0.03 -0.30 -0.04 6.85 6.40 2bidA15 VAL 188 H 0.16 0.36 -0.13 -0.55 8.24 8.08 2bidA15 VAL 188 HA -0.03 0.05 0.32 -0.75 4.13 3.71 2bidA15 VAL 188 HB 0.04 0.01 0.02 -0.04 2.12 2.14 2bidA15 VAL 188 HG13 0.03 -0.00 0.00 -0.04 0.97 0.96 2bidA15 VAL 188 HG23 0.12 0.02 0.04 -0.04 0.95 1.09 2bidA15 ARG 189 H -0.03 0.24 -0.48 -0.55 8.46 7.65 2bidA15 ARG 189 HA -0.03 -0.02 0.26 -0.75 4.34 3.79 2bidA15 ARG 189 HB2 -0.02 0.12 0.13 -0.04 1.90 2.09 2bidA15 ARG 189 HB3 -0.05 0.04 -0.05 -0.04 1.80 1.70 2bidA15 ARG 189 HG2 -0.01 -0.07 0.04 -0.04 1.67 1.60 2bidA15 ARG 189 HG3 -0.00 -0.01 0.03 -0.04 1.67 1.65 2bidA15 ARG 189 HD2 -0.01 0.02 -0.01 -0.04 3.22 3.18 2bidA15 ARG 189 HD3 -0.03 0.00 -0.02 -0.04 3.22 3.14 2bidA15 SER 190 H -0.22 0.62 -0.60 -0.55 8.46 7.72 2bidA15 SER 190 HA -0.16 -0.00 0.47 -0.75 4.49 4.04 2bidA15 SER 190 HB2 -0.25 -0.08 0.02 -0.04 3.95 3.60 2bidA15 SER 190 HB3 -0.37 0.08 0.17 -0.04 3.93 3.77 2bidA15 LEU 191 H -0.35 0.29 -0.03 -0.55 8.37 7.72 2bidA15 LEU 191 HA -0.26 0.08 0.03 -0.75 4.35 3.45 2bidA15 LEU 191 HB2 -0.14 0.14 0.13 -0.04 1.64 1.73 2bidA15 LEU 191 HB3 -0.25 0.04 -0.08 -0.04 1.64 1.30 2bidA15 LEU 191 HG -0.22 -0.07 -0.03 -0.04 1.64 1.28 2bidA15 LEU 191 HD13 -0.03 -0.04 -0.02 -0.04 0.93 0.79 2bidA15 LEU 191 HD23 -0.15 0.03 -0.03 -0.04 0.89 0.70 2bidA15 ALA 192 H -0.11 0.35 -0.53 -0.55 8.40 7.57 2bidA15 ALA 192 HA -0.05 0.11 0.56 -0.75 4.34 4.21 2bidA15 ALA 192 HB3 -0.02 0.01 0.02 -0.04 1.41 1.38 2bidA15 ARG 193 H -0.09 0.34 -0.05 -0.55 8.46 8.11 2bidA15 ARG 193 HA -0.04 -0.00 0.36 -0.75 4.34 3.90 2bidA15 ARG 193 HB2 -0.09 0.16 0.25 -0.04 1.90 2.18 2bidA15 ARG 193 HB3 -0.09 -0.03 0.03 -0.04 1.80 1.66 2bidA15 ARG 193 HG2 -0.04 -0.00 0.04 -0.04 1.67 1.62 2bidA15 ARG 193 HG3 -0.04 -0.02 0.04 -0.04 1.67 1.61 2bidA15 ARG 193 HD2 -0.04 -0.03 -0.04 -0.04 3.22 3.07 2bidA15 ARG 193 HD3 -0.07 -0.03 -0.05 -0.04 3.22 3.03 2bidA15 ASN 194 H -0.11 0.54 -0.41 -0.55 8.53 8.00 2bidA15 ASN 194 HA -0.07 0.24 0.87 -0.75 4.76 5.05 2bidA15 ASN 194 HB2 -0.10 -0.00 -0.11 -0.04 2.88 2.63 2bidA15 ASN 194 HB3 -0.09 -0.20 -0.02 -0.04 2.79 2.45 2bidA15 ASN 194 HD21 -0.06 -0.02 0.11 -0.04 7.03 7.01 2bidA15 ASN 194 HD22 -0.05 0.01 0.03 -0.04 7.74 7.69 2bidA15 GLY 195 H -0.09 0.08 -0.46 -0.55 8.43 7.41 2bidA15 GLY 195 HA2 -0.07 -0.04 0.29 -0.51 4.01 3.67 2bidA15 GLY 195 HA3 -0.09 0.07 0.62 -0.51 4.01 4.10 2bidA15 MET 196 H -0.11 0.11 -0.78 -0.55 8.47 7.15 2bidA15 MET 196 HA -0.17 0.25 0.89 -0.75 4.52 4.73 2bidA15 MET 196 HB2 -0.08 0.04 -0.12 -0.04 2.15 1.95 2bidA15 MET 196 HB3 -0.07 -0.16 0.07 -0.04 2.03 1.83 2bidA15 MET 196 HG2 -0.06 -0.02 -0.19 -0.04 2.63 2.31 2bidA15 MET 196 HG3 -0.06 0.05 -0.06 -0.04 2.56 2.45 2bidA15 MET 196 HE3 -0.03 0.01 -0.04 -0.04 2.10 1.99 2bidA15 ASP 197 H -0.08 0.16 -0.07 -0.55 8.40 7.87 2bidA15 ASP 197 HA -0.02 0.07 0.08 -0.75 4.63 4.01 2bidA15 ASP 197 HB2 -0.08 0.04 -0.04 -0.04 2.71 2.58 2bidA15 ASP 197 HB3 -0.04 -0.03 0.00 -0.04 2.70 2.59