============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. PHE 24 1.000 22.753 58.692 84.953 -99.200 -91.000 TYR 30 0.840 19.943 47.021 78.663 -99.200 -91.000 HIS 34 0.900 18.152 45.615 75.717 -99.200 -91.000 HIS 42 0.900 27.034 55.556 94.454 -99.200 -91.000 TRP 91 1.040 24.855 63.726 86.195 -99.200 -91.000 TRP6 91 1.020 25.108 64.704 84.071 -99.200 -91.000 HIS 95 0.900 20.473 61.950 80.562 -99.200 -91.000 PHE 103 1.000 22.490 52.455 104.584 -99.200 -91.000 HIS 121 0.900 32.982 52.683 112.639 -99.200 -91.000 TYR 141 0.840 9.686 53.555 91.730 -99.200 -91.000 TRP 237 1.040 34.730 55.728 83.324 -99.200 -91.000 TRP6 237 1.020 35.394 57.813 82.435 -99.200 -91.000 HIS 239 0.900 36.198 55.016 72.250 -99.200 -91.000 PHE 247 1.000 25.124 49.396 79.993 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2wxbB1 MET 1 HA 0.01 -0.08 0.24 -0.75 4.52 3.94 2wxbB1 MET 1 HB2 0.01 -0.06 0.05 -0.04 2.15 2.10 2wxbB1 MET 1 HB3 0.01 -0.03 -0.03 -0.04 2.03 1.95 2wxbB1 MET 1 HG2 0.01 0.13 -0.08 -0.04 2.63 2.65 2wxbB1 MET 1 HG3 0.01 -0.04 0.03 -0.04 2.56 2.52 2wxbB1 MET 1 HE3 0.01 -0.02 -0.00 -0.04 2.10 2.05 2wxbB1 MET 2 H 0.01 0.16 0.15 -0.55 8.47 8.24 2wxbB1 MET 2 HA 0.02 0.16 0.79 -0.75 4.52 4.73 2wxbB1 MET 2 HB2 0.01 -0.06 0.07 -0.04 2.15 2.14 2wxbB1 MET 2 HB3 0.02 0.04 -0.06 -0.04 2.03 1.99 2wxbB1 MET 2 HG2 0.02 -0.00 0.07 -0.04 2.63 2.68 2wxbB1 MET 2 HG3 0.02 0.08 -0.08 -0.04 2.56 2.53 2wxbB1 MET 2 HE3 0.02 0.01 -0.16 -0.04 2.10 1.94 2wxbB1 ASN 3 H 0.02 0.13 0.00 -0.55 8.53 8.14 2wxbB1 ASN 3 HA 0.01 0.36 0.81 -0.75 4.76 5.19 2wxbB1 ASN 3 HB2 0.02 -0.02 -0.10 -0.04 2.88 2.74 2wxbB1 ASN 3 HB3 0.03 -0.07 0.16 -0.04 2.79 2.87 2wxbB1 ASN 3 HD21 0.02 -0.05 0.00 -0.04 7.03 6.96 2wxbB1 ASN 3 HD22 0.03 -0.05 0.04 -0.04 7.74 7.72 2wxbB1 PRO 4 HA 0.01 0.25 0.42 -0.51 4.44 4.61 2wxbB1 PRO 4 HB2 -0.01 -0.07 -0.19 -0.04 2.28 1.96 2wxbB1 PRO 4 HB3 -0.00 0.04 -0.09 -0.04 2.02 1.93 2wxbB1 PRO 4 HG2 0.00 0.01 -0.07 -0.04 2.03 1.93 2wxbB1 PRO 4 HG3 0.01 -0.01 -0.04 -0.04 2.03 1.95 2wxbB1 PRO 4 HD2 0.00 0.28 -0.07 -0.04 3.68 3.85 2wxbB1 PRO 4 HD3 0.01 0.10 -0.31 -0.04 3.65 3.41 2wxbB1 LEU 5 H -0.05 0.58 0.31 -0.55 8.37 8.67 2wxbB1 LEU 5 HA -0.06 0.15 0.87 -0.75 4.35 4.56 2wxbB1 LEU 5 HB2 -0.10 0.08 -0.01 -0.04 1.64 1.57 2wxbB1 LEU 5 HB3 -0.19 0.03 0.11 -0.04 1.64 1.55 2wxbB1 LEU 5 HG -0.29 -0.10 -0.38 -0.04 1.64 0.83 2wxbB1 LEU 5 HD13 -0.08 0.01 -0.22 -0.04 0.93 0.59 2wxbB1 LEU 5 HD23 -0.39 0.01 -0.05 -0.04 0.89 0.43 2wxbB1 ILE 6 H -0.06 0.77 0.19 -0.55 8.25 8.59 2wxbB1 ILE 6 HA -0.08 0.32 0.93 -0.75 4.18 4.60 2wxbB1 ILE 6 HB -0.04 0.03 0.15 -0.04 1.89 1.99 2wxbB1 ILE 6 HG12 -0.03 -0.02 -0.18 -0.04 1.49 1.22 2wxbB1 ILE 6 HG13 -0.04 0.05 -0.23 -0.04 1.21 0.96 2wxbB1 ILE 6 HG23 -0.04 -0.05 -0.27 -0.04 0.93 0.54 2wxbB1 ILE 6 HD13 -0.02 -0.00 -0.24 -0.04 0.88 0.57 2wxbB1 ILE 7 H -0.12 0.75 0.39 -0.55 8.25 8.72 2wxbB1 ILE 7 HA -0.08 0.16 1.02 -0.75 4.18 4.53 2wxbB1 ILE 7 HB -0.21 -0.01 0.14 -0.04 1.89 1.77 2wxbB1 ILE 7 HG12 -0.36 -0.01 -0.12 -0.04 1.49 0.97 2wxbB1 ILE 7 HG13 -0.36 0.04 -0.36 -0.04 1.21 0.49 2wxbB1 ILE 7 HG23 -0.05 -0.03 -0.15 -0.04 0.93 0.66 2wxbB1 ILE 7 HD13 -1.01 0.00 -0.09 -0.04 0.88 -0.27 2wxbB1 LYS 8 H -0.01 0.75 0.38 -0.55 8.42 8.98 2wxbB1 LYS 8 HA 0.00 0.31 0.90 -0.75 4.32 4.77 2wxbB1 LYS 8 HB2 -0.01 0.03 -0.01 -0.04 1.87 1.85 2wxbB1 LYS 8 HB3 0.01 -0.03 0.22 -0.04 1.79 1.95 2wxbB1 LYS 8 HG2 0.01 0.04 -0.12 -0.04 1.46 1.36 2wxbB1 LYS 8 HG3 0.00 0.01 -0.17 -0.04 1.46 1.26 2wxbB1 LYS 8 HD2 0.03 -0.04 -0.18 -0.04 1.69 1.45 2wxbB1 LYS 8 HD3 0.04 0.06 -0.64 -0.04 1.68 1.10 2wxbB1 LYS 8 HE2 0.03 0.07 -0.19 -0.04 2.99 2.86 2wxbB1 LYS 8 HE3 0.01 -0.12 -0.42 -0.04 2.99 2.42 2wxbB1 LEU 9 H 0.05 0.62 0.53 -0.55 8.37 9.03 2wxbB1 LEU 9 HA 0.03 0.24 1.02 -0.75 4.35 4.88 2wxbB1 LEU 9 HB2 0.04 -0.02 0.04 -0.04 1.64 1.66 2wxbB1 LEU 9 HB3 -0.05 -0.11 0.04 -0.04 1.64 1.48 2wxbB1 LEU 9 HG -0.02 0.16 -0.21 -0.04 1.64 1.54 2wxbB1 LEU 9 HD13 -0.07 -0.00 -0.10 -0.04 0.93 0.72 2wxbB1 LEU 9 HD23 -0.03 0.03 -0.17 -0.04 0.89 0.67 2wxbB1 GLY 10 H 0.01 0.36 0.26 -0.55 8.43 8.52 2wxbB1 GLY 10 HA2 0.03 0.05 0.36 -0.51 4.01 3.94 2wxbB1 GLY 10 HA3 0.05 0.03 0.46 -0.51 4.01 4.03 2wxbB1 GLY 11 H 0.03 0.03 0.21 -0.55 8.43 8.16 2wxbB1 GLY 11 HA2 0.05 0.09 0.37 -0.51 4.01 4.01 2wxbB1 GLY 11 HA3 0.10 0.07 0.42 -0.51 4.01 4.09 2wxbB1 VAL 12 H 0.15 0.19 0.23 -0.55 8.24 8.27 2wxbB1 VAL 12 HA -0.01 0.07 0.34 -0.75 4.13 3.79 2wxbB1 VAL 12 HB 0.36 -0.00 0.12 -0.04 2.12 2.55 2wxbB1 VAL 12 HG13 0.10 0.03 -0.10 -0.04 0.97 0.96 2wxbB1 VAL 12 HG23 0.11 0.02 0.05 -0.04 0.95 1.09 2wxbB1 LEU 13 H -0.32 0.18 -0.11 -0.55 8.37 7.58 2wxbB1 LEU 13 HA -1.40 0.04 0.38 -0.75 4.35 2.62 2wxbB1 LEU 13 HB2 -2.02 -0.05 0.07 -0.04 1.64 -0.40 2wxbB1 LEU 13 HB3 -0.52 0.11 0.06 -0.04 1.64 1.24 2wxbB1 LEU 13 HG -0.45 0.04 -0.28 -0.04 1.64 0.91 2wxbB1 LEU 13 HD13 -0.73 -0.00 -0.11 -0.04 0.93 0.05 2wxbB1 LEU 13 HD23 -0.23 -0.00 -0.04 -0.04 0.89 0.58 2wxbB1 LEU 14 H -0.22 0.20 -0.47 -0.55 8.37 7.34 2wxbB1 LEU 14 HA -0.19 0.14 0.10 -0.75 4.35 3.64 2wxbB1 LEU 14 HB2 -0.07 -0.07 -0.11 -0.04 1.64 1.35 2wxbB1 LEU 14 HB3 -0.08 0.09 0.04 -0.04 1.64 1.65 2wxbB1 LEU 14 HG -0.10 -0.10 -0.23 -0.04 1.64 1.17 2wxbB1 LEU 14 HD13 0.02 -0.02 -0.24 -0.04 0.93 0.65 2wxbB1 LEU 14 HD23 -0.10 0.04 -0.15 -0.04 0.89 0.64 2wxbB1 ASP 15 H -0.19 0.32 -0.84 -0.55 8.40 7.14 2wxbB1 ASP 15 HA -0.03 0.22 0.80 -0.75 4.63 4.86 2wxbB1 ASP 15 HB2 -0.04 -0.17 -0.15 -0.04 2.71 2.31 2wxbB1 ASP 15 HB3 -0.04 0.05 0.03 -0.04 2.70 2.69 2wxbB1 SER 16 H -0.24 0.53 -0.01 -0.55 8.46 8.19 2wxbB1 SER 16 HA -0.05 0.20 1.03 -0.75 4.49 4.91 2wxbB1 SER 16 HB2 -0.15 0.10 0.01 -0.04 3.95 3.87 2wxbB1 SER 16 HB3 -0.40 0.05 0.22 -0.04 3.93 3.75 2wxbB1 GLU 17 H 0.03 0.25 0.11 -0.55 8.60 8.44 2wxbB1 GLU 17 HA 0.16 0.14 0.31 -0.75 4.29 4.15 2wxbB1 GLU 17 HB2 0.16 0.06 0.12 -0.04 2.09 2.39 2wxbB1 GLU 17 HB3 0.13 -0.03 0.11 -0.04 1.99 2.16 2wxbB1 GLU 17 HG2 0.47 -0.00 -0.07 -0.04 2.34 2.70 2wxbB1 GLU 17 HG3 0.65 0.04 0.03 -0.04 2.34 3.02 2wxbB1 GLU 18 H 0.02 0.09 -0.05 -0.55 8.60 8.12 2wxbB1 GLU 18 HA 0.04 0.14 0.38 -0.75 4.29 4.10 2wxbB1 GLU 18 HB2 0.05 0.03 0.11 -0.04 2.09 2.24 2wxbB1 GLU 18 HB3 0.04 -0.03 0.03 -0.04 1.99 1.99 2wxbB1 GLU 18 HG2 0.05 -0.02 -0.06 -0.04 2.34 2.27 2wxbB1 GLU 18 HG3 0.05 0.05 0.05 -0.04 2.34 2.46 2wxbB1 ALA 19 H -0.09 0.03 -0.29 -0.55 8.40 7.50 2wxbB1 ALA 19 HA 0.03 0.06 0.44 -0.75 4.34 4.12 2wxbB1 ALA 19 HB3 -0.34 0.03 0.07 -0.04 1.41 1.13 2wxbB1 LEU 20 H -0.42 0.68 -0.02 -0.55 8.37 8.07 2wxbB1 LEU 20 HA -0.38 0.01 0.48 -0.75 4.35 3.70 2wxbB1 LEU 20 HB2 -1.36 0.08 0.11 -0.04 1.64 0.43 2wxbB1 LEU 20 HB3 -1.75 0.00 -0.01 -0.04 1.64 -0.17 2wxbB1 LEU 20 HG -0.47 0.10 0.09 -0.04 1.64 1.31 2wxbB1 LEU 20 HD13 -0.29 -0.02 -0.22 -0.04 0.93 0.36 2wxbB1 LEU 20 HD23 -0.29 -0.04 -0.10 -0.04 0.89 0.42 2wxbB1 GLU 21 H -0.48 0.53 -0.16 -0.55 8.60 7.95 2wxbB1 GLU 21 HA 0.07 0.07 0.42 -0.75 4.29 4.10 2wxbB1 GLU 21 HB2 0.27 0.02 0.11 -0.04 2.09 2.45 2wxbB1 GLU 21 HB3 0.04 0.04 0.20 -0.04 1.99 2.23 2wxbB1 GLU 21 HG2 0.21 -0.03 -0.02 -0.04 2.34 2.45 2wxbB1 GLU 21 HG3 0.17 -0.01 -0.21 -0.04 2.34 2.24 2wxbB1 ARG 22 H -0.04 0.49 -0.10 -0.55 8.46 8.25 2wxbB1 ARG 22 HA 0.05 0.05 0.42 -0.75 4.34 4.10 2wxbB1 ARG 22 HB2 0.04 0.07 0.18 -0.04 1.90 2.15 2wxbB1 ARG 22 HB3 0.04 -0.10 0.06 -0.04 1.80 1.76 2wxbB1 ARG 22 HG2 0.05 -0.01 0.03 -0.04 1.67 1.70 2wxbB1 ARG 22 HG3 0.04 0.10 0.10 -0.04 1.67 1.87 2wxbB1 ARG 22 HD2 0.06 0.00 -0.05 -0.04 3.22 3.19 2wxbB1 ARG 22 HD3 0.05 -0.15 0.04 -0.04 3.22 3.12 2wxbB1 LEU 23 H -0.07 0.58 -0.13 -0.55 8.37 8.21 2wxbB1 LEU 23 HA -0.01 0.01 0.43 -0.75 4.35 4.02 2wxbB1 LEU 23 HB2 -0.07 -0.05 0.09 -0.04 1.64 1.57 2wxbB1 LEU 23 HB3 -0.12 0.05 0.20 -0.04 1.64 1.73 2wxbB1 LEU 23 HG -0.41 0.05 -0.36 -0.04 1.64 0.89 2wxbB1 LEU 23 HD13 -0.00 -0.01 -0.02 -0.04 0.93 0.86 2wxbB1 LEU 23 HD23 -0.17 -0.02 -0.08 -0.04 0.89 0.57 2wxbB1 PHE 24 H 0.05 0.70 -0.09 -0.55 8.34 8.45 2wxbB1 PHE 24 HA -0.13 0.01 0.40 -0.75 4.62 4.15 2wxbB1 PHE 24 HB2 -0.36 0.13 0.14 -0.04 3.15 3.02 2wxbB1 PHE 24 HB3 -0.76 0.04 -0.03 -0.04 3.06 2.27 2wxbB1 PHE 24 HD2 -0.14 0.11 -0.01 -0.04 7.28 7.19 2wxbB1 PHE 24 HE2 -0.04 -0.03 -0.06 -0.04 7.38 7.21 2wxbB1 PHE 24 HZ 0.04 -0.00 -0.03 -0.04 7.32 7.29 2wxbB1 SER 25 H -0.05 0.49 -0.19 -0.55 8.46 8.16 2wxbB1 SER 25 HA 0.06 0.06 0.50 -0.75 4.49 4.36 2wxbB1 SER 25 HB2 0.06 0.04 0.16 -0.04 3.95 4.16 2wxbB1 SER 25 HB3 0.09 -0.05 0.01 -0.04 3.93 3.95 2wxbB1 ALA 26 H 0.02 0.53 -0.17 -0.55 8.40 8.23 2wxbB1 ALA 26 HA 0.07 -0.00 0.50 -0.75 4.34 4.15 2wxbB1 ALA 26 HB3 0.02 0.03 0.11 -0.04 1.41 1.53 2wxbB1 LEU 27 H -0.01 0.48 -0.10 -0.55 8.37 8.19 2wxbB1 LEU 27 HA 0.08 0.01 0.43 -0.75 4.35 4.11 2wxbB1 LEU 27 HB2 -0.16 0.13 0.13 -0.04 1.64 1.70 2wxbB1 LEU 27 HB3 -0.12 0.01 -0.04 -0.04 1.64 1.45 2wxbB1 LEU 27 HG -0.34 0.17 -0.05 -0.04 1.64 1.38 2wxbB1 LEU 27 HD13 -0.77 -0.02 -0.09 -0.04 0.93 0.01 2wxbB1 LEU 27 HD23 -0.24 -0.02 -0.07 -0.04 0.89 0.51 2wxbB1 VAL 28 H 0.05 0.59 -0.11 -0.55 8.24 8.22 2wxbB1 VAL 28 HA 0.10 0.06 0.42 -0.75 4.13 3.95 2wxbB1 VAL 28 HB 0.12 0.06 0.18 -0.04 2.12 2.43 2wxbB1 VAL 28 HG13 0.11 -0.01 -0.06 -0.04 0.97 0.97 2wxbB1 VAL 28 HG23 0.18 0.05 0.06 -0.04 0.95 1.21 2wxbB1 ASN 29 H 0.11 0.50 -0.16 -0.55 8.53 8.43 2wxbB1 ASN 29 HA 0.09 -0.01 0.38 -0.75 4.76 4.47 2wxbB1 ASN 29 HB2 0.08 -0.00 0.12 -0.04 2.88 3.04 2wxbB1 ASN 29 HB3 0.11 0.09 0.21 -0.04 2.79 3.16 2wxbB1 ASN 29 HD21 0.05 -0.04 -0.01 -0.04 7.03 6.99 2wxbB1 ASN 29 HD22 0.06 -0.01 0.02 -0.04 7.74 7.78 2wxbB1 TYR 30 H 0.27 0.59 -0.12 -0.55 8.29 8.48 2wxbB1 TYR 30 HA 0.18 -0.02 0.42 -0.75 4.56 4.38 2wxbB1 TYR 30 HB2 0.27 -0.09 0.08 -0.04 3.06 3.28 2wxbB1 TYR 30 HB3 0.11 0.09 0.12 -0.04 2.98 3.26 2wxbB1 TYR 30 HD2 -0.08 0.01 -0.15 -0.04 7.15 6.89 2wxbB1 TYR 30 HE2 -0.34 0.15 -0.28 -0.04 6.85 6.34 2wxbB1 ARG 31 H 0.19 0.53 -0.13 -0.55 8.46 8.50 2wxbB1 ARG 31 HA 0.08 0.13 0.40 -0.75 4.34 4.20 2wxbB1 ARG 31 HB2 0.09 0.06 0.17 -0.04 1.90 2.19 2wxbB1 ARG 31 HB3 0.07 -0.03 0.03 -0.04 1.80 1.83 2wxbB1 ARG 31 HG2 0.09 0.01 0.02 -0.04 1.67 1.75 2wxbB1 ARG 31 HG3 0.15 -0.02 0.04 -0.04 1.67 1.80 2wxbB1 ARG 31 HD2 0.04 -0.10 -0.08 -0.04 3.22 3.05 2wxbB1 ARG 31 HD3 0.07 -0.02 -0.28 -0.04 3.22 2.96 2wxbB1 GLU 32 H 0.07 0.39 -0.31 -0.55 8.60 8.20 2wxbB1 GLU 32 HA 0.02 0.03 0.46 -0.75 4.29 4.05 2wxbB1 GLU 32 HB2 0.04 0.11 0.11 -0.04 2.09 2.30 2wxbB1 GLU 32 HB3 0.02 -0.11 0.04 -0.04 1.99 1.89 2wxbB1 GLU 32 HG2 0.07 0.22 -0.02 -0.04 2.34 2.56 2wxbB1 GLU 32 HG3 0.05 -0.14 -0.01 -0.04 2.34 2.20 2wxbB1 SER 33 H -0.00 0.38 -0.25 -0.55 8.46 8.04 2wxbB1 SER 33 HA -0.12 0.10 0.74 -0.75 4.49 4.46 2wxbB1 SER 33 HB2 -0.25 -0.09 0.13 -0.04 3.95 3.70 2wxbB1 SER 33 HB3 -0.06 -0.08 0.02 -0.04 3.93 3.77 2wxbB1 HIS 34 H -0.08 0.41 -0.19 -0.55 8.41 8.00 2wxbB1 HIS 34 HA -0.16 0.04 0.93 -0.75 4.63 4.69 2wxbB1 HIS 34 HB2 -0.91 0.17 -0.01 -0.04 3.26 2.47 2wxbB1 HIS 34 HB3 -0.32 -0.14 -0.01 -0.04 3.20 2.70 2wxbB1 HIS 34 HD2 -0.07 -0.04 0.01 -0.04 6.97 6.82 2wxbB1 HIS 34 HE1 -0.07 -0.09 -0.06 -0.04 7.75 7.49 2wxbB1 GLN 35 H -0.01 0.07 0.14 -0.55 8.47 8.13 2wxbB1 GLN 35 HA 0.01 0.20 0.67 -0.75 4.36 4.49 2wxbB1 GLN 35 HB2 -0.01 -0.02 0.07 -0.04 2.15 2.15 2wxbB1 GLN 35 HB3 0.01 -0.04 0.07 -0.04 2.02 2.03 2wxbB1 GLN 35 HG2 0.02 0.03 -0.04 -0.04 2.40 2.36 2wxbB1 GLN 35 HG3 0.01 0.03 0.08 -0.04 2.39 2.47 2wxbB1 GLN 35 HE21 0.01 -0.04 0.01 -0.04 6.97 6.91 2wxbB1 GLN 35 HE22 0.01 0.05 -0.01 -0.04 7.69 7.69 2wxbB1 ARG 36 H 0.09 -0.05 -0.06 -0.55 8.46 7.90 2wxbB1 ARG 36 HA 0.07 0.05 0.33 -0.75 4.34 4.03 2wxbB1 ARG 36 HB2 0.12 -0.08 0.10 -0.04 1.90 1.99 2wxbB1 ARG 36 HB3 0.22 -0.03 0.06 -0.04 1.80 2.01 2wxbB1 ARG 36 HG2 0.06 -0.02 -0.06 -0.04 1.67 1.62 2wxbB1 ARG 36 HG3 0.08 -0.04 0.04 -0.04 1.67 1.71 2wxbB1 ARG 36 HD2 0.11 -0.03 -0.40 -0.04 3.22 2.86 2wxbB1 ARG 36 HD3 0.03 0.03 -0.06 -0.04 3.22 3.18 2wxbB1 PRO 37 HA 0.06 0.14 0.36 -0.51 4.44 4.49 2wxbB1 PRO 37 HB2 0.03 0.03 0.02 -0.04 2.28 2.32 2wxbB1 PRO 37 HB3 0.03 0.14 0.12 -0.04 2.02 2.27 2wxbB1 PRO 37 HG2 0.02 -0.08 0.03 -0.04 2.03 1.96 2wxbB1 PRO 37 HG3 0.03 0.05 0.03 -0.04 2.03 2.10 2wxbB1 PRO 37 HD2 0.04 -0.05 0.10 -0.04 3.68 3.73 2wxbB1 PRO 37 HD3 0.04 0.25 0.23 -0.04 3.65 4.13 2wxbB1 LEU 38 H 0.02 0.17 0.19 -0.55 8.37 8.20 2wxbB1 LEU 38 HA -0.10 0.22 1.02 -0.75 4.35 4.73 2wxbB1 LEU 38 HB2 -0.07 -0.04 0.06 -0.04 1.64 1.55 2wxbB1 LEU 38 HB3 -0.20 -0.05 0.00 -0.04 1.64 1.36 2wxbB1 LEU 38 HG 0.03 0.10 -0.07 -0.04 1.64 1.66 2wxbB1 LEU 38 HD13 -0.18 -0.03 -0.04 -0.04 0.93 0.65 2wxbB1 LEU 38 HD23 -0.51 0.00 -0.10 -0.04 0.89 0.24 2wxbB1 VAL 39 H -0.10 0.81 0.41 -0.55 8.24 8.81 2wxbB1 VAL 39 HA -0.02 0.26 0.87 -0.75 4.13 4.49 2wxbB1 VAL 39 HB -0.04 -0.05 -0.05 -0.04 2.12 1.93 2wxbB1 VAL 39 HG13 -0.01 -0.03 -0.24 -0.04 0.97 0.65 2wxbB1 VAL 39 HG23 -0.01 0.01 -0.24 -0.04 0.95 0.67 2wxbB1 ILE 40 H -0.00 0.73 0.31 -0.55 8.25 8.74 2wxbB1 ILE 40 HA -0.05 0.28 1.09 -0.75 4.18 4.75 2wxbB1 ILE 40 HB 0.04 -0.01 0.18 -0.04 1.89 2.06 2wxbB1 ILE 40 HG12 -0.13 0.03 -0.01 -0.04 1.49 1.34 2wxbB1 ILE 40 HG13 -0.10 0.03 -0.17 -0.04 1.21 0.93 2wxbB1 ILE 40 HG23 0.07 -0.03 -0.18 -0.04 0.93 0.75 2wxbB1 ILE 40 HD13 -0.13 -0.02 -0.09 -0.04 0.88 0.61 2wxbB1 VAL 41 H -0.01 0.55 0.30 -0.55 8.24 8.54 2wxbB1 VAL 41 HA -0.01 0.35 0.86 -0.75 4.13 4.57 2wxbB1 VAL 41 HB -0.02 -0.08 0.02 -0.04 2.12 2.00 2wxbB1 VAL 41 HG13 -0.05 -0.02 -0.15 -0.04 0.97 0.71 2wxbB1 VAL 41 HG23 -0.03 0.02 -0.19 -0.04 0.95 0.70 2wxbB1 HIS 42 H -0.26 0.59 0.32 -0.55 8.41 8.50 2wxbB1 HIS 42 HA -0.00 0.18 0.97 -0.75 4.63 5.03 2wxbB1 HIS 42 HB2 -0.00 -0.04 0.03 -0.04 3.26 3.21 2wxbB1 HIS 42 HB3 0.00 0.04 -0.21 -0.04 3.20 2.99 2wxbB1 HIS 42 HD2 0.03 0.02 -0.37 -0.04 6.97 6.61 2wxbB1 HIS 42 HE1 0.03 0.19 -0.04 -0.04 7.75 7.89 2wxbB1 GLY 43 H 0.09 0.43 0.33 -0.55 8.43 8.74 2wxbB1 GLY 43 HA2 0.01 0.16 0.92 -0.51 4.01 4.59 2wxbB1 GLY 43 HA3 0.04 -0.13 0.54 -0.51 4.01 3.95 2wxbB1 GLY 44 H 0.05 0.08 0.22 -0.55 8.43 8.23 2wxbB1 GLY 44 HA2 0.10 0.31 0.67 -0.51 4.01 4.57 2wxbB1 GLY 44 HA3 0.06 0.04 0.27 -0.51 4.01 3.86 2wxbB1 GLY 45 H 0.04 -0.04 0.12 -0.55 8.43 8.01 2wxbB1 GLY 45 HA2 0.03 -0.11 0.43 -0.51 4.01 3.84 2wxbB1 GLY 45 HA3 0.01 0.23 0.27 -0.51 4.01 4.00 2wxbB1 CYS 46 H 0.00 0.26 0.10 -0.55 8.50 8.32 2wxbB1 CYS 46 HA 0.02 0.08 0.57 -0.75 4.58 4.50 2wxbB1 CYS 46 HB2 0.01 0.07 0.04 -0.04 2.97 3.05 2wxbB1 CYS 46 HB3 0.01 0.00 0.06 -0.04 2.97 3.01 2wxbB1 VAL 47 H 0.01 0.24 -0.08 -0.55 8.24 7.86 2wxbB1 VAL 47 HA 0.01 0.08 0.30 -0.75 4.13 3.77 2wxbB1 VAL 47 HB 0.02 0.07 0.12 -0.04 2.12 2.29 2wxbB1 VAL 47 HG13 0.01 0.00 0.00 -0.04 0.97 0.95 2wxbB1 VAL 47 HG23 0.00 -0.01 -0.00 -0.04 0.95 0.90 2wxbB1 VAL 48 H 0.02 0.37 -0.15 -0.55 8.24 7.93 2wxbB1 VAL 48 HA 0.02 0.07 0.43 -0.75 4.13 3.90 2wxbB1 VAL 48 HB 0.02 0.02 -0.01 -0.04 2.12 2.11 2wxbB1 VAL 48 HG13 0.02 0.01 -0.17 -0.04 0.97 0.79 2wxbB1 VAL 48 HG23 0.03 0.01 0.01 -0.04 0.95 0.95 2wxbB1 ASP 49 H 0.02 0.19 -0.25 -0.55 8.40 7.81 2wxbB1 ASP 49 HA 0.01 0.05 0.29 -0.75 4.63 4.23 2wxbB1 ASP 49 HB2 0.02 0.04 0.14 -0.04 2.71 2.87 2wxbB1 ASP 49 HB3 0.01 0.03 0.03 -0.04 2.70 2.73 2wxbB1 GLU 50 H 0.01 0.78 -0.13 -0.55 8.60 8.71 2wxbB1 GLU 50 HA 0.01 -0.00 0.36 -0.75 4.29 3.91 2wxbB1 GLU 50 HB2 0.01 0.06 0.13 -0.04 2.09 2.25 2wxbB1 GLU 50 HB3 0.01 0.07 0.13 -0.04 1.99 2.16 2wxbB1 GLU 50 HG2 0.01 0.00 -0.10 -0.04 2.34 2.21 2wxbB1 GLU 50 HG3 0.01 -0.03 0.06 -0.04 2.34 2.34 2wxbB1 LEU 51 H 0.01 0.47 -0.14 -0.55 8.37 8.17 2wxbB1 LEU 51 HA 0.00 0.03 0.45 -0.75 4.35 4.08 2wxbB1 LEU 51 HB2 0.01 0.07 0.17 -0.04 1.64 1.84 2wxbB1 LEU 51 HB3 0.01 0.04 0.12 -0.04 1.64 1.76 2wxbB1 LEU 51 HG 0.00 -0.01 -0.06 -0.04 1.64 1.53 2wxbB1 LEU 51 HD13 0.00 -0.00 0.03 -0.04 0.93 0.92 2wxbB1 LEU 51 HD23 0.00 -0.02 -0.01 -0.04 0.89 0.82 2wxbB1 MET 52 H 0.01 0.59 -0.10 -0.55 8.47 8.42 2wxbB1 MET 52 HA 0.00 -0.01 0.47 -0.75 4.52 4.23 2wxbB1 MET 52 HB2 0.01 0.13 0.15 -0.04 2.15 2.40 2wxbB1 MET 52 HB3 0.01 0.14 -0.04 -0.04 2.03 2.10 2wxbB1 MET 52 HG2 0.01 0.11 -0.03 -0.04 2.63 2.68 2wxbB1 MET 52 HG3 0.01 -0.08 -0.09 -0.04 2.56 2.36 2wxbB1 MET 52 HE3 0.00 -0.00 -0.12 -0.04 2.10 1.94 2wxbB1 LYS 53 H 0.01 0.53 -0.12 -0.55 8.42 8.28 2wxbB1 LYS 53 HA 0.01 0.04 0.51 -0.75 4.32 4.12 2wxbB1 LYS 53 HB2 0.01 0.13 0.21 -0.04 1.87 2.18 2wxbB1 LYS 53 HB3 0.01 -0.02 -0.01 -0.04 1.79 1.73 2wxbB1 LYS 53 HG2 0.01 -0.03 0.02 -0.04 1.46 1.42 2wxbB1 LYS 53 HG3 0.01 -0.01 0.04 -0.04 1.46 1.45 2wxbB1 LYS 53 HD2 0.01 -0.07 -0.03 -0.04 1.69 1.55 2wxbB1 LYS 53 HD3 0.01 0.32 -0.08 -0.04 1.68 1.89 2wxbB1 LYS 53 HE2 0.01 0.05 -0.01 -0.04 2.99 3.00 2wxbB1 LYS 53 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.92 2wxbB1 GLY 54 H 0.00 0.46 -0.08 -0.55 8.43 8.27 2wxbB1 GLY 54 HA2 0.00 0.02 0.36 -0.51 4.01 3.89 2wxbB1 GLY 54 HA3 0.00 0.01 0.33 -0.51 4.01 3.84 2wxbB1 LEU 55 H 0.00 0.39 -0.27 -0.55 8.37 7.94 2wxbB1 LEU 55 HA 0.00 0.11 0.74 -0.75 4.35 4.45 2wxbB1 LEU 55 HB2 0.00 0.02 0.10 -0.04 1.64 1.72 2wxbB1 LEU 55 HB3 -0.00 -0.05 0.10 -0.04 1.64 1.65 2wxbB1 LEU 55 HG -0.00 0.05 -0.00 -0.04 1.64 1.65 2wxbB1 LEU 55 HD13 -0.00 -0.03 -0.03 -0.04 0.93 0.82 2wxbB1 LEU 55 HD23 -0.00 0.00 0.01 -0.04 0.89 0.86 2wxbB1 ASN 56 H 0.00 0.33 -0.55 -0.55 8.53 7.77 2wxbB1 ASN 56 HA 0.00 0.02 0.33 -0.75 4.76 4.36 2wxbB1 ASN 56 HB2 0.00 0.15 0.06 -0.04 2.88 3.05 2wxbB1 ASN 56 HB3 0.00 -0.10 0.19 -0.04 2.79 2.85 2wxbB1 ASN 56 HD21 0.00 -0.05 0.01 -0.04 7.03 6.96 2wxbB1 ASN 56 HD22 0.00 -0.06 0.04 -0.04 7.74 7.69 2wxbB1 LEU 57 H 0.00 0.62 -0.02 -0.55 8.37 8.43 2wxbB1 LEU 57 HA 0.00 0.19 0.84 -0.75 4.35 4.63 2wxbB1 LEU 57 HB2 0.00 -0.09 0.09 -0.04 1.64 1.60 2wxbB1 LEU 57 HB3 0.00 0.01 -0.02 -0.04 1.64 1.59 2wxbB1 LEU 57 HG 0.00 0.01 -0.18 -0.04 1.64 1.43 2wxbB1 LEU 57 HD13 -0.00 -0.04 -0.01 -0.04 0.93 0.84 2wxbB1 LEU 57 HD23 -0.00 0.03 -0.08 -0.04 0.89 0.80 2wxbB1 PRO 58 HA 0.01 0.06 0.49 -0.51 4.44 4.48 2wxbB1 PRO 58 HB2 0.01 -0.01 -0.11 -0.04 2.28 2.13 2wxbB1 PRO 58 HB3 0.01 0.05 0.04 -0.04 2.02 2.07 2wxbB1 PRO 58 HG2 0.01 -0.03 0.07 -0.04 2.03 2.03 2wxbB1 PRO 58 HG3 0.00 0.05 0.07 -0.04 2.03 2.11 2wxbB1 PRO 58 HD2 0.00 0.04 0.23 -0.04 3.68 3.92 2wxbB1 PRO 58 HD3 0.00 0.28 0.22 -0.04 3.65 4.11 2wxbB1 VAL 59 H 0.01 0.17 0.12 -0.55 8.24 7.99 2wxbB1 VAL 59 HA 0.01 0.17 0.86 -0.75 4.13 4.41 2wxbB1 VAL 59 HB 0.01 -0.03 0.03 -0.04 2.12 2.09 2wxbB1 VAL 59 HG13 0.01 0.02 -0.08 -0.04 0.97 0.89 2wxbB1 VAL 59 HG23 0.01 -0.01 0.09 -0.04 0.95 1.00 2wxbB1 LYS 60 H 0.01 0.25 0.12 -0.55 8.42 8.24 2wxbB1 LYS 60 HA 0.01 0.17 0.91 -0.75 4.32 4.65 2wxbB1 LYS 60 HB2 0.01 -0.01 0.07 -0.04 1.87 1.89 2wxbB1 LYS 60 HB3 0.01 0.11 -0.02 -0.04 1.79 1.85 2wxbB1 LYS 60 HG2 0.01 0.04 -0.02 -0.04 1.46 1.44 2wxbB1 LYS 60 HG3 0.01 -0.03 -0.31 -0.04 1.46 1.08 2wxbB1 LYS 60 HD2 0.01 0.03 -0.10 -0.04 1.69 1.59 2wxbB1 LYS 60 HD3 0.01 0.00 -0.04 -0.04 1.68 1.61 2wxbB1 LYS 60 HE2 0.01 0.01 -0.03 -0.04 2.99 2.93 2wxbB1 LYS 60 HE3 0.01 -0.02 -0.07 -0.04 2.99 2.87 2wxbB1 LYS 61 H 0.01 0.17 0.17 -0.55 8.42 8.22 2wxbB1 LYS 61 HA 0.01 0.22 0.88 -0.75 4.32 4.68 2wxbB1 LYS 61 HB2 0.01 -0.02 0.01 -0.04 1.87 1.83 2wxbB1 LYS 61 HB3 0.01 -0.11 -0.20 -0.04 1.79 1.46 2wxbB1 LYS 61 HG2 0.01 0.09 -0.09 -0.04 1.46 1.43 2wxbB1 LYS 61 HG3 0.01 -0.08 -0.55 -0.04 1.46 0.81 2wxbB1 LYS 61 HD2 0.01 -0.10 -0.64 -0.04 1.69 0.93 2wxbB1 LYS 61 HD3 0.01 0.05 -0.14 -0.04 1.68 1.56 2wxbB1 LYS 61 HE2 0.01 0.02 -0.08 -0.04 2.99 2.91 2wxbB1 LYS 61 HE3 0.01 -0.08 -0.13 -0.04 2.99 2.75 2wxbB1 LYS 62 H 0.01 0.37 0.02 -0.55 8.42 8.26 2wxbB1 LYS 62 HA 0.01 0.24 0.78 -0.75 4.32 4.59 2wxbB1 LYS 62 HB2 0.01 -0.09 0.01 -0.04 1.87 1.76 2wxbB1 LYS 62 HB3 0.01 0.01 -0.03 -0.04 1.79 1.74 2wxbB1 LYS 62 HG2 0.01 0.15 -0.06 -0.04 1.46 1.51 2wxbB1 LYS 62 HG3 0.01 -0.00 -0.33 -0.04 1.46 1.10 2wxbB1 LYS 62 HD2 0.01 0.12 -0.11 -0.04 1.69 1.67 2wxbB1 LYS 62 HD3 0.01 -0.12 -0.19 -0.04 1.68 1.33 2wxbB1 LYS 62 HE2 0.01 0.00 -0.04 -0.04 2.99 2.92 2wxbB1 LYS 62 HE3 0.01 0.04 -0.03 -0.04 2.99 2.96 2wxbB1 ASN 63 H 0.01 0.13 0.08 -0.55 8.53 8.20 2wxbB1 ASN 63 HA 0.00 0.23 0.53 -0.75 4.76 4.76 2wxbB1 ASN 63 HB2 0.00 -0.08 0.10 -0.04 2.88 2.87 2wxbB1 ASN 63 HB3 0.00 0.09 0.17 -0.04 2.79 3.01 2wxbB1 ASN 63 HD21 0.00 -0.01 -0.05 -0.04 7.03 6.94 2wxbB1 ASN 63 HD22 0.00 -0.02 -0.01 -0.04 7.74 7.67 2wxbB1 GLY 64 H 0.01 0.23 -0.86 -0.55 8.43 7.25 2wxbB1 GLY 64 HA2 0.01 0.06 0.31 -0.51 4.01 3.88 2wxbB1 GLY 64 HA3 0.01 0.20 0.62 -0.51 4.01 4.33 2wxbB1 LEU 65 H 0.01 0.05 -0.34 -0.55 8.37 7.53 2wxbB1 LEU 65 HA 0.01 0.12 0.35 -0.75 4.35 4.07 2wxbB1 LEU 65 HB2 0.01 -0.07 -0.01 -0.04 1.64 1.53 2wxbB1 LEU 65 HB3 0.01 0.07 0.03 -0.04 1.64 1.72 2wxbB1 LEU 65 HG 0.01 -0.00 -0.03 -0.04 1.64 1.57 2wxbB1 LEU 65 HD13 0.00 -0.00 -0.09 -0.04 0.93 0.81 2wxbB1 LEU 65 HD23 0.00 0.01 -0.01 -0.04 0.89 0.85 2wxbB1 ARG 66 H 0.01 0.08 0.13 -0.55 8.46 8.13 2wxbB1 ARG 66 HA 0.01 0.21 0.63 -0.75 4.34 4.44 2wxbB1 ARG 66 HB2 0.01 0.12 -0.04 -0.04 1.90 1.95 2wxbB1 ARG 66 HB3 0.01 -0.03 -0.01 -0.04 1.80 1.73 2wxbB1 ARG 66 HG2 0.02 -0.06 -0.00 -0.04 1.67 1.58 2wxbB1 ARG 66 HG3 0.02 -0.09 0.09 -0.04 1.67 1.65 2wxbB1 ARG 66 HD2 0.02 -0.08 -0.14 -0.04 3.22 2.98 2wxbB1 ARG 66 HD3 0.02 0.21 -0.46 -0.04 3.22 2.95 2wxbB1 VAL 67 H 0.01 0.98 0.41 -0.55 8.24 9.10 2wxbB1 VAL 67 HA 0.02 0.04 0.59 -0.75 4.13 4.02 2wxbB1 VAL 67 HB 0.02 -0.05 0.12 -0.04 2.12 2.16 2wxbB1 VAL 67 HG13 0.02 -0.02 -0.13 -0.04 0.97 0.80 2wxbB1 VAL 67 HG23 0.01 0.02 -0.15 -0.04 0.95 0.79 2wxbB1 THR 68 H 0.04 0.68 0.17 -0.55 8.28 8.62 2wxbB1 THR 68 HA 0.03 0.20 0.89 -0.75 4.39 4.76 2wxbB1 THR 68 HB 0.07 -0.03 -0.11 -0.04 4.32 4.21 2wxbB1 THR 68 HG23 0.04 -0.02 -0.07 -0.04 1.22 1.13 2wxbB1 PRO 69 HA 0.06 0.08 0.34 -0.51 4.44 4.41 2wxbB1 PRO 69 HB2 0.00 -0.08 -0.03 -0.04 2.28 2.13 2wxbB1 PRO 69 HB3 0.02 0.06 0.09 -0.04 2.02 2.14 2wxbB1 PRO 69 HG2 0.01 0.13 0.01 -0.04 2.03 2.14 2wxbB1 PRO 69 HG3 0.02 0.08 -0.02 -0.04 2.03 2.07 2wxbB1 PRO 69 HD2 0.01 0.09 0.09 -0.04 3.68 3.83 2wxbB1 PRO 69 HD3 0.02 0.30 -0.36 -0.04 3.65 3.57 2wxbB1 ALA 70 H 0.06 0.21 0.22 -0.55 8.40 8.35 2wxbB1 ALA 70 HA -0.31 0.09 0.51 -0.75 4.34 3.88 2wxbB1 ALA 70 HB3 0.08 0.04 0.14 -0.04 1.41 1.62 2wxbB1 ASP 71 H -0.02 0.09 -0.19 -0.55 8.40 7.73 2wxbB1 ASP 71 HA -0.04 0.18 0.64 -0.75 4.63 4.65 2wxbB1 ASP 71 HB2 -0.02 0.06 0.16 -0.04 2.71 2.88 2wxbB1 ASP 71 HB3 -0.01 -0.00 0.07 -0.04 2.70 2.72 2wxbB1 GLN 72 H -0.06 0.41 -0.52 -0.55 8.47 7.76 2wxbB1 GLN 72 HA -0.03 0.20 0.92 -0.75 4.36 4.70 2wxbB1 GLN 72 HB2 -0.01 0.07 -0.01 -0.04 2.15 2.16 2wxbB1 GLN 72 HB3 -0.01 -0.05 0.03 -0.04 2.02 1.96 2wxbB1 GLN 72 HG2 -0.01 0.07 -0.06 -0.04 2.40 2.36 2wxbB1 GLN 72 HG3 -0.01 -0.11 -0.36 -0.04 2.39 1.87 2wxbB1 GLN 72 HE21 0.00 0.13 0.01 -0.04 6.97 7.07 2wxbB1 GLN 72 HE22 -0.00 -0.00 -0.04 -0.04 7.69 7.61 2wxbB1 ILE 73 H -0.12 0.34 0.05 -0.55 8.25 7.96 2wxbB1 ILE 73 HA -0.03 0.02 0.35 -0.75 4.18 3.76 2wxbB1 ILE 73 HB -0.20 0.11 0.11 -0.04 1.89 1.86 2wxbB1 ILE 73 HG12 -0.00 0.22 -0.11 -0.04 1.49 1.56 2wxbB1 ILE 73 HG13 -0.02 -0.08 -0.18 -0.04 1.21 0.89 2wxbB1 ILE 73 HG23 -0.37 0.06 0.08 -0.04 0.93 0.66 2wxbB1 ILE 73 HD13 0.06 -0.01 -0.07 -0.04 0.88 0.81 2wxbB1 ASP 74 H -0.07 0.19 -0.26 -0.55 8.40 7.70 2wxbB1 ASP 74 HA -0.03 0.07 0.45 -0.75 4.63 4.36 2wxbB1 ASP 74 HB2 -0.04 0.03 0.03 -0.04 2.71 2.69 2wxbB1 ASP 74 HB3 -0.03 0.05 -0.04 -0.04 2.70 2.64 2wxbB1 ILE 75 H -0.03 0.17 -0.19 -0.55 8.25 7.65 2wxbB1 ILE 75 HA -0.01 0.06 0.43 -0.75 4.18 3.91 2wxbB1 ILE 75 HB -0.01 0.11 0.14 -0.04 1.89 2.09 2wxbB1 ILE 75 HG12 -0.02 -0.01 0.07 -0.04 1.49 1.49 2wxbB1 ILE 75 HG13 -0.01 0.08 0.04 -0.04 1.21 1.29 2wxbB1 ILE 75 HG23 -0.00 0.00 -0.12 -0.04 0.93 0.77 2wxbB1 ILE 75 HD13 -0.01 -0.00 -0.03 -0.04 0.88 0.80 2wxbB1 ILE 76 H -0.01 0.56 -0.12 -0.55 8.25 8.13 2wxbB1 ILE 76 HA 0.01 0.01 0.43 -0.75 4.18 3.87 2wxbB1 ILE 76 HB 0.01 0.09 0.09 -0.04 1.89 2.03 2wxbB1 ILE 76 HG12 0.01 -0.06 -0.02 -0.04 1.49 1.39 2wxbB1 ILE 76 HG13 0.00 0.05 0.00 -0.04 1.21 1.23 2wxbB1 ILE 76 HG23 0.02 -0.03 -0.12 -0.04 0.93 0.76 2wxbB1 ILE 76 HD13 0.01 0.00 -0.12 -0.04 0.88 0.73 2wxbB1 THR 77 H 0.00 0.71 -0.09 -0.55 8.28 8.35 2wxbB1 THR 77 HA 0.03 -0.09 0.48 -0.75 4.39 4.05 2wxbB1 THR 77 HB -0.01 0.18 0.19 -0.04 4.32 4.64 2wxbB1 THR 77 HG23 -0.03 -0.02 -0.09 -0.04 1.22 1.04 2wxbB1 GLY 78 H -0.01 0.54 -0.28 -0.55 8.43 8.14 2wxbB1 GLY 78 HA2 -0.01 0.02 0.35 -0.51 4.01 3.86 2wxbB1 GLY 78 HA3 -0.01 0.13 0.31 -0.51 4.01 3.94 2wxbB1 ALA 79 H 0.01 0.49 -0.09 -0.55 8.40 8.26 2wxbB1 ALA 79 HA 0.02 0.02 0.35 -0.75 4.34 3.98 2wxbB1 ALA 79 HB3 0.02 0.01 -0.00 -0.04 1.41 1.39 2wxbB1 LEU 80 H 0.04 0.56 -0.18 -0.55 8.37 8.24 2wxbB1 LEU 80 HA 0.10 0.05 0.53 -0.75 4.35 4.27 2wxbB1 LEU 80 HB2 0.04 0.13 0.11 -0.04 1.64 1.88 2wxbB1 LEU 80 HB3 0.05 -0.01 0.12 -0.04 1.64 1.76 2wxbB1 LEU 80 HG 0.07 -0.13 -0.19 -0.04 1.64 1.36 2wxbB1 LEU 80 HD13 0.03 -0.00 -0.05 -0.04 0.93 0.87 2wxbB1 LEU 80 HD23 0.04 0.01 -0.13 -0.04 0.89 0.77 2wxbB1 ALA 81 H 0.05 0.48 0.18 -0.55 8.40 8.57 2wxbB1 ALA 81 HA 0.10 0.03 0.48 -0.75 4.34 4.20 2wxbB1 ALA 81 HB3 0.02 0.00 0.10 -0.04 1.41 1.49 2wxbB1 GLY 82 H 0.03 0.25 -0.29 -0.55 8.43 7.86 2wxbB1 GLY 82 HA2 0.01 0.10 0.67 -0.51 4.01 4.28 2wxbB1 GLY 82 HA3 0.00 0.10 0.39 -0.51 4.01 3.99 2wxbB1 THR 83 H 0.02 0.48 0.16 -0.55 8.28 8.39 2wxbB1 THR 83 HA 0.01 0.03 0.22 -0.75 4.39 3.89 2wxbB1 THR 83 HB 0.02 0.14 0.25 -0.04 4.32 4.68 2wxbB1 THR 83 HG23 0.01 -0.01 -0.06 -0.04 1.22 1.11 2wxbB1 ALA 84 H 0.04 0.53 0.08 -0.55 8.40 8.51 2wxbB1 ALA 84 HA -0.04 0.01 0.41 -0.75 4.34 3.98 2wxbB1 ALA 84 HB3 0.03 0.02 0.15 -0.04 1.41 1.58 2wxbB1 ASN 85 H 0.10 0.30 -0.30 -0.55 8.53 8.08 2wxbB1 ASN 85 HA -0.10 0.00 0.36 -0.75 4.76 4.27 2wxbB1 ASN 85 HB2 0.25 -0.02 0.09 -0.04 2.88 3.16 2wxbB1 ASN 85 HB3 0.09 0.18 0.03 -0.04 2.79 3.05 2wxbB1 ASN 85 HD21 0.22 0.41 0.11 -0.04 7.03 7.73 2wxbB1 ASN 85 HD22 0.82 -0.12 -0.09 -0.04 7.74 8.31 2wxbB1 LYS 86 H 0.02 0.64 -0.13 -0.55 8.42 8.40 2wxbB1 LYS 86 HA 0.02 0.01 0.39 -0.75 4.32 3.99 2wxbB1 LYS 86 HB2 0.01 0.17 0.07 -0.04 1.87 2.08 2wxbB1 LYS 86 HB3 -0.01 -0.04 -0.03 -0.04 1.79 1.68 2wxbB1 LYS 86 HG2 -0.00 -0.02 0.00 -0.04 1.46 1.40 2wxbB1 LYS 86 HG3 0.01 -0.03 0.02 -0.04 1.46 1.42 2wxbB1 LYS 86 HD2 0.03 -0.14 -0.16 -0.04 1.69 1.38 2wxbB1 LYS 86 HD3 0.02 0.14 0.10 -0.04 1.68 1.90 2wxbB1 LYS 86 HE2 -0.00 -0.02 0.01 -0.04 2.99 2.93 2wxbB1 LYS 86 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 2wxbB1 THR 87 H 0.00 0.65 -0.12 -0.55 8.28 8.27 2wxbB1 THR 87 HA 0.03 -0.00 0.57 -0.75 4.39 4.23 2wxbB1 THR 87 HB 0.03 0.11 0.21 -0.04 4.32 4.63 2wxbB1 THR 87 HG23 0.21 -0.01 -0.06 -0.04 1.22 1.32 2wxbB1 LEU 88 H -0.00 0.54 -0.16 -0.55 8.37 8.20 2wxbB1 LEU 88 HA 0.17 -0.04 0.31 -0.75 4.35 4.04 2wxbB1 LEU 88 HB2 -0.02 0.21 0.16 -0.04 1.64 1.95 2wxbB1 LEU 88 HB3 0.19 -0.03 -0.01 -0.04 1.64 1.75 2wxbB1 LEU 88 HG -0.10 0.08 0.06 -0.04 1.64 1.64 2wxbB1 LEU 88 HD13 -0.34 -0.02 -0.11 -0.04 0.93 0.42 2wxbB1 LEU 88 HD23 0.11 -0.03 -0.05 -0.04 0.89 0.88 2wxbB1 LEU 89 H 0.05 0.49 -0.11 -0.55 8.37 8.25 2wxbB1 LEU 89 HA 0.10 0.04 0.45 -0.75 4.35 4.18 2wxbB1 LEU 89 HB2 0.03 0.06 0.12 -0.04 1.64 1.81 2wxbB1 LEU 89 HB3 0.04 -0.01 0.04 -0.04 1.64 1.67 2wxbB1 LEU 89 HG 0.06 0.26 -0.01 -0.04 1.64 1.91 2wxbB1 LEU 89 HD13 0.04 -0.03 -0.02 -0.04 0.93 0.88 2wxbB1 LEU 89 HD23 0.09 0.00 -0.19 -0.04 0.89 0.75 2wxbB1 ALA 90 H -0.01 0.54 -0.27 -0.55 8.40 8.12 2wxbB1 ALA 90 HA -0.10 0.02 0.45 -0.75 4.34 3.96 2wxbB1 ALA 90 HB3 -0.17 0.03 0.14 -0.04 1.41 1.37 2wxbB1 TRP 91 H 0.01 0.47 -0.10 -0.55 7.97 7.79 2wxbB1 TRP 91 HA -0.25 -0.00 0.50 -0.75 4.62 4.11 2wxbB1 TRP 91 HB2 -0.86 0.12 0.14 -0.04 3.23 2.59 2wxbB1 TRP 91 HB3 -1.50 -0.01 -0.02 -0.04 3.23 1.65 2wxbB1 TRP 91 HD1 -0.17 0.18 -0.15 -0.04 7.22 7.04 2wxbB1 TRP 91 HE1 -0.08 -0.05 -0.08 -0.04 10.20 9.95 2wxbB1 TRP 91 HE3 0.03 0.05 -0.04 -0.04 7.59 7.59 2wxbB1 TRP 91 HZ2 -0.04 -0.10 -0.00 -0.04 7.44 7.25 2wxbB1 TRP 91 HZ3 0.12 0.00 -0.02 -0.04 7.13 7.19 2wxbB1 TRP 91 HH2 0.01 -0.05 -0.00 -0.04 7.19 7.10 2wxbB1 ALA 92 H -0.08 0.55 -0.13 -0.55 8.40 8.19 2wxbB1 ALA 92 HA 0.30 -0.00 0.40 -0.75 4.34 4.28 2wxbB1 ALA 92 HB3 0.23 0.05 0.08 -0.04 1.41 1.73 2wxbB1 LYS 93 H 0.01 0.56 -0.10 -0.55 8.42 8.33 2wxbB1 LYS 93 HA 0.03 0.06 0.43 -0.75 4.32 4.09 2wxbB1 LYS 93 HB2 -0.00 0.03 0.14 -0.04 1.87 2.00 2wxbB1 LYS 93 HB3 -0.06 0.05 0.16 -0.04 1.79 1.90 2wxbB1 LYS 93 HG2 -0.03 -0.06 -0.00 -0.04 1.46 1.32 2wxbB1 LYS 93 HG3 -0.04 -0.00 -0.13 -0.04 1.46 1.25 2wxbB1 LYS 93 HD2 0.02 0.03 0.05 -0.04 1.69 1.74 2wxbB1 LYS 93 HD3 0.01 -0.00 0.02 -0.04 1.68 1.67 2wxbB1 LYS 93 HE2 -0.01 -0.04 -0.00 -0.04 2.99 2.90 2wxbB1 LYS 93 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.91 2wxbB1 LYS 94 H -0.11 0.56 -0.12 -0.55 8.42 8.19 2wxbB1 LYS 94 HA -0.14 -0.02 0.44 -0.75 4.32 3.84 2wxbB1 LYS 94 HB2 -0.33 0.02 0.16 -0.04 1.87 1.68 2wxbB1 LYS 94 HB3 -0.16 0.09 0.15 -0.04 1.79 1.83 2wxbB1 LYS 94 HG2 -0.26 0.02 0.01 -0.04 1.46 1.19 2wxbB1 LYS 94 HG3 -0.26 -0.06 0.05 -0.04 1.46 1.15 2wxbB1 LYS 94 HD2 -0.56 -0.05 -0.00 -0.04 1.69 1.03 2wxbB1 LYS 94 HD3 -0.23 0.03 -0.05 -0.04 1.68 1.40 2wxbB1 LYS 94 HE2 -0.17 0.03 -0.02 -0.04 2.99 2.79 2wxbB1 LYS 94 HE3 -0.19 -0.04 -0.01 -0.04 2.99 2.71 2wxbB1 HIS 95 H 0.16 0.49 -0.28 -0.55 8.41 8.23 2wxbB1 HIS 95 HA 0.08 0.06 0.52 -0.75 4.63 4.54 2wxbB1 HIS 95 HB2 0.24 0.08 0.10 -0.04 3.26 3.64 2wxbB1 HIS 95 HB3 0.19 -0.02 0.13 -0.04 3.20 3.46 2wxbB1 HIS 95 HD2 0.23 0.17 0.02 -0.04 6.97 7.35 2wxbB1 HIS 95 HE1 0.19 -0.05 -0.02 -0.04 7.75 7.82 2wxbB1 GLN 96 H 0.06 0.43 -0.53 -0.55 8.47 7.88 2wxbB1 GLN 96 HA 0.05 0.02 0.28 -0.75 4.36 3.95 2wxbB1 GLN 96 HB2 0.08 0.17 0.09 -0.04 2.15 2.45 2wxbB1 GLN 96 HB3 0.04 -0.08 0.17 -0.04 2.02 2.11 2wxbB1 GLN 96 HG2 0.04 -0.01 -0.39 -0.04 2.40 2.00 2wxbB1 GLN 96 HG3 0.03 -0.08 -0.06 -0.04 2.39 2.24 2wxbB1 GLN 96 HE21 -0.03 -0.09 0.05 -0.04 6.97 6.86 2wxbB1 GLN 96 HE22 -0.03 0.07 0.05 -0.04 7.69 7.75 2wxbB1 ILE 97 H 0.15 0.62 -0.21 -0.55 8.25 8.26 2wxbB1 ILE 97 HA 0.10 0.14 0.67 -0.75 4.18 4.33 2wxbB1 ILE 97 HB 0.23 -0.09 0.06 -0.04 1.89 2.05 2wxbB1 ILE 97 HG12 0.13 0.05 -0.08 -0.04 1.49 1.56 2wxbB1 ILE 97 HG13 0.21 0.17 -0.20 -0.04 1.21 1.34 2wxbB1 ILE 97 HG23 0.13 -0.02 -0.30 -0.04 0.93 0.70 2wxbB1 ILE 97 HD13 0.25 -0.04 -0.07 -0.04 0.88 0.98 2wxbB1 ALA 98 H 0.06 0.25 0.10 -0.55 8.40 8.27 2wxbB1 ALA 98 HA 0.11 0.03 0.63 -0.75 4.34 4.36 2wxbB1 ALA 98 HB3 0.03 0.04 0.12 -0.04 1.41 1.56 2wxbB1 ALA 99 H 0.13 0.23 0.18 -0.55 8.40 8.40 2wxbB1 ALA 99 HA 0.15 0.13 0.89 -0.75 4.34 4.76 2wxbB1 ALA 99 HB3 0.14 -0.01 -0.02 -0.04 1.41 1.47 2wxbB1 VAL 100 H 0.10 0.55 0.10 -0.55 8.24 8.44 2wxbB1 VAL 100 HA 0.02 0.11 0.76 -0.75 4.13 4.26 2wxbB1 VAL 100 HB -0.02 -0.03 -0.03 -0.04 2.12 2.00 2wxbB1 VAL 100 HG13 -0.06 0.00 -0.15 -0.04 0.97 0.72 2wxbB1 VAL 100 HG23 -0.22 0.01 -0.24 -0.04 0.95 0.46 2wxbB1 GLY 101 H 0.03 0.14 0.11 -0.55 8.43 8.16 2wxbB1 GLY 101 HA2 0.08 0.24 0.83 -0.51 4.01 4.66 2wxbB1 GLY 101 HA3 0.06 -0.02 0.36 -0.51 4.01 3.90 2wxbB1 LEU 102 H 0.09 0.76 0.45 -0.55 8.37 9.13 2wxbB1 LEU 102 HA 0.11 0.09 0.84 -0.75 4.35 4.63 2wxbB1 LEU 102 HB2 0.05 -0.02 -0.06 -0.04 1.64 1.57 2wxbB1 LEU 102 HB3 0.07 0.09 0.08 -0.04 1.64 1.84 2wxbB1 LEU 102 HG 0.04 0.04 -0.40 -0.04 1.64 1.28 2wxbB1 LEU 102 HD13 0.02 0.01 -0.12 -0.04 0.93 0.80 2wxbB1 LEU 102 HD23 0.03 0.05 -0.09 -0.04 0.89 0.84 2wxbB1 PHE 103 H 0.43 0.09 0.20 -0.55 8.34 8.52 2wxbB1 PHE 103 HA -0.03 0.21 0.68 -0.75 4.62 4.72 2wxbB1 PHE 103 HB2 -0.02 0.04 0.24 -0.04 3.15 3.37 2wxbB1 PHE 103 HB3 -0.00 0.04 0.12 -0.04 3.06 3.18 2wxbB1 PHE 103 HD2 -0.00 -0.01 -0.12 -0.04 7.28 7.11 2wxbB1 PHE 103 HE2 0.00 0.07 -0.25 -0.04 7.38 7.17 2wxbB1 PHE 103 HZ 0.00 0.08 -0.15 -0.04 7.32 7.21 2wxbB1 LEU 104 H -0.23 0.67 0.31 -0.55 8.37 8.58 2wxbB1 LEU 104 HA -0.17 0.10 0.23 -0.75 4.35 3.75 2wxbB1 LEU 104 HB2 -0.29 -0.11 0.14 -0.04 1.64 1.34 2wxbB1 LEU 104 HB3 -0.18 0.09 0.04 -0.04 1.64 1.54 2wxbB1 LEU 104 HG -0.10 0.21 0.09 -0.04 1.64 1.80 2wxbB1 LEU 104 HD13 -0.07 -0.05 -0.29 -0.04 0.93 0.48 2wxbB1 LEU 104 HD23 -0.08 -0.02 -0.12 -0.04 0.89 0.64 2wxbB1 GLY 105 H -1.87 0.03 -0.25 -0.55 8.43 5.80 2wxbB1 GLY 105 HA2 -0.33 0.15 0.43 -0.51 4.01 3.74 2wxbB1 GLY 105 HA3 -0.73 -0.01 0.23 -0.51 4.01 3.00 2wxbB1 ASP 106 H -0.18 0.32 -0.26 -0.55 8.40 7.73 2wxbB1 ASP 106 HA 0.11 0.01 0.44 -0.75 4.63 4.43 2wxbB1 ASP 106 HB2 0.08 0.16 0.18 -0.04 2.71 3.08 2wxbB1 ASP 106 HB3 0.06 0.05 -0.01 -0.04 2.70 2.77 2wxbB1 GLY 107 H 0.02 0.13 0.22 -0.55 8.43 8.26 2wxbB1 GLY 107 HA2 -0.00 0.02 0.33 -0.51 4.01 3.85 2wxbB1 GLY 107 HA3 -0.00 0.01 0.47 -0.51 4.01 3.98 2wxbB1 ASP 108 H -0.04 0.46 -0.27 -0.55 8.40 8.00 2wxbB1 ASP 108 HA -0.08 0.03 0.21 -0.75 4.63 4.04 2wxbB1 ASP 108 HB2 -0.02 0.08 -0.10 -0.04 2.71 2.63 2wxbB1 ASP 108 HB3 -0.04 -0.04 0.16 -0.04 2.70 2.75 2wxbB1 SER 109 H -0.08 0.26 -0.36 -0.55 8.46 7.73 2wxbB1 SER 109 HA -0.04 0.32 0.31 -0.75 4.49 4.33 2wxbB1 SER 109 HB2 -0.07 0.03 0.08 -0.04 3.95 3.94 2wxbB1 SER 109 HB3 -0.04 -0.07 -0.03 -0.04 3.93 3.75 2wxbB1 VAL 110 H -0.11 0.53 -0.00 -0.55 8.24 8.11 2wxbB1 VAL 110 HA -0.05 0.17 0.67 -0.75 4.13 4.16 2wxbB1 VAL 110 HB -0.09 -0.13 0.04 -0.04 2.12 1.89 2wxbB1 VAL 110 HG13 -0.06 0.02 -0.19 -0.04 0.97 0.70 2wxbB1 VAL 110 HG23 -0.05 0.02 -0.27 -0.04 0.95 0.61 2wxbB1 LYS 111 H -0.05 0.42 -0.09 -0.55 8.42 8.15 2wxbB1 LYS 111 HA -0.06 0.05 0.51 -0.75 4.32 4.06 2wxbB1 LYS 111 HB2 -0.03 0.09 -0.08 -0.04 1.87 1.81 2wxbB1 LYS 111 HB3 -0.03 -0.08 0.00 -0.04 1.79 1.64 2wxbB1 LYS 111 HG2 -0.04 -0.05 -0.04 -0.04 1.46 1.29 2wxbB1 LYS 111 HG3 -0.04 0.04 -0.10 -0.04 1.46 1.32 2wxbB1 LYS 111 HD2 -0.02 0.21 0.03 -0.04 1.69 1.87 2wxbB1 LYS 111 HD3 -0.02 -0.09 -0.01 -0.04 1.68 1.52 2wxbB1 LYS 111 HE2 -0.02 -0.07 0.01 -0.04 2.99 2.87 2wxbB1 LYS 111 HE3 -0.02 0.05 0.03 -0.04 2.99 3.00 2wxbB1 VAL 112 H -0.04 0.23 0.14 -0.55 8.24 8.02 2wxbB1 VAL 112 HA -0.03 0.41 0.84 -0.75 4.13 4.59 2wxbB1 VAL 112 HB -0.04 -0.01 -0.25 -0.04 2.12 1.78 2wxbB1 VAL 112 HG13 -0.02 -0.04 -0.40 -0.04 0.97 0.47 2wxbB1 VAL 112 HG23 -0.07 0.03 -0.48 -0.04 0.95 0.39 2wxbB1 THR 113 H -0.02 0.53 0.21 -0.55 8.28 8.44 2wxbB1 THR 113 HA -0.02 0.07 0.75 -0.75 4.39 4.43 2wxbB1 THR 113 HB -0.02 0.03 0.07 -0.04 4.32 4.35 2wxbB1 THR 113 HG23 -0.02 0.00 -0.12 -0.04 1.22 1.04 2wxbB1 GLN 114 H -0.03 0.12 0.07 -0.55 8.47 8.08 2wxbB1 GLN 114 HA -0.04 0.14 0.55 -0.75 4.36 4.26 2wxbB1 GLN 114 HB2 -0.09 -0.00 0.02 -0.04 2.15 2.04 2wxbB1 GLN 114 HB3 -0.05 -0.03 0.09 -0.04 2.02 1.99 2wxbB1 GLN 114 HG2 -0.04 -0.13 -0.45 -0.04 2.40 1.73 2wxbB1 GLN 114 HG3 -0.07 0.24 0.02 -0.04 2.39 2.54 2wxbB1 GLN 114 HE21 -0.13 -0.03 -0.05 -0.04 6.97 6.72 2wxbB1 GLN 114 HE22 -0.21 -0.00 -0.08 -0.04 7.69 7.36 2wxbB1 LEU 115 H -0.02 0.66 0.33 -0.55 8.37 8.80 2wxbB1 LEU 115 HA -0.01 0.08 0.36 -0.75 4.35 4.02 2wxbB1 LEU 115 HB2 -0.01 -0.01 -0.20 -0.04 1.64 1.39 2wxbB1 LEU 115 HB3 -0.01 -0.00 0.02 -0.04 1.64 1.61 2wxbB1 LEU 115 HG -0.00 -0.05 -0.21 -0.04 1.64 1.33 2wxbB1 LEU 115 HD13 -0.01 0.01 0.01 -0.04 0.93 0.90 2wxbB1 LEU 115 HD23 -0.00 -0.01 -0.08 -0.04 0.89 0.76 2wxbB1 ASP 116 H -0.02 0.25 -0.05 -0.55 8.40 8.03 2wxbB1 ASP 116 HA -0.01 0.18 0.75 -0.75 4.63 4.80 2wxbB1 ASP 116 HB2 -0.00 0.16 -0.35 -0.04 2.71 2.47 2wxbB1 ASP 116 HB3 -0.00 -0.11 -0.02 -0.04 2.70 2.53 2wxbB1 GLU 117 H -0.01 0.24 0.12 -0.55 8.60 8.40 2wxbB1 GLU 117 HA -0.02 0.10 0.37 -0.75 4.29 3.99 2wxbB1 GLU 117 HB2 -0.01 0.03 0.16 -0.04 2.09 2.23 2wxbB1 GLU 117 HB3 -0.00 0.03 0.03 -0.04 1.99 2.00 2wxbB1 GLU 117 HG2 -0.01 0.04 0.03 -0.04 2.34 2.36 2wxbB1 GLU 117 HG3 -0.01 -0.00 0.06 -0.04 2.34 2.35 2wxbB1 GLU 118 H -0.00 0.06 -0.24 -0.55 8.60 7.87 2wxbB1 GLU 118 HA 0.01 0.13 0.33 -0.75 4.29 4.00 2wxbB1 GLU 118 HB2 0.00 -0.03 -0.03 -0.04 2.09 1.99 2wxbB1 GLU 118 HB3 0.01 0.05 0.01 -0.04 1.99 2.01 2wxbB1 GLU 118 HG2 0.00 0.06 -0.01 -0.04 2.34 2.36 2wxbB1 GLU 118 HG3 0.00 -0.09 0.01 -0.04 2.34 2.22 2wxbB1 LEU 119 H 0.00 0.18 -0.31 -0.55 8.37 7.70 2wxbB1 LEU 119 HA 0.02 0.12 0.64 -0.75 4.35 4.37 2wxbB1 LEU 119 HB2 0.01 0.07 0.03 -0.04 1.64 1.70 2wxbB1 LEU 119 HB3 0.02 0.02 0.06 -0.04 1.64 1.69 2wxbB1 LEU 119 HG 0.00 -0.07 -0.11 -0.04 1.64 1.43 2wxbB1 LEU 119 HD13 0.00 0.00 -0.09 -0.04 0.93 0.81 2wxbB1 LEU 119 HD23 0.01 0.01 -0.25 -0.04 0.89 0.62 2wxbB1 GLY 120 H 0.01 0.35 -0.32 -0.55 8.43 7.92 2wxbB1 GLY 120 HA2 0.03 0.08 0.31 -0.51 4.01 3.92 2wxbB1 GLY 120 HA3 0.09 0.02 0.38 -0.51 4.01 3.99 2wxbB1 HIS 121 H 0.24 0.64 0.24 -0.55 8.41 8.98 2wxbB1 HIS 121 HA 0.01 0.10 0.47 -0.75 4.63 4.46 2wxbB1 HIS 121 HB2 0.01 0.06 0.20 -0.04 3.26 3.49 2wxbB1 HIS 121 HB3 0.02 0.09 0.29 -0.04 3.20 3.55 2wxbB1 HIS 121 HD2 0.01 -0.10 0.01 -0.04 6.97 6.85 2wxbB1 HIS 121 HE1 0.01 -0.03 0.04 -0.04 7.75 7.73 2wxbB1 VAL 122 H 0.02 0.40 -0.56 -0.55 8.24 7.56 2wxbB1 VAL 122 HA 0.04 0.26 0.99 -0.75 4.13 4.66 2wxbB1 VAL 122 HB 0.01 -0.10 0.02 -0.04 2.12 2.02 2wxbB1 VAL 122 HG13 0.01 -0.01 -0.09 -0.04 0.97 0.84 2wxbB1 VAL 122 HG23 0.03 0.04 -0.00 -0.04 0.95 0.98 2wxbB1 GLY 123 H 0.02 0.62 0.03 -0.55 8.43 8.55 2wxbB1 GLY 123 HA2 -0.01 0.21 0.60 -0.51 4.01 4.30 2wxbB1 GLY 123 HA3 -0.00 -0.02 -0.02 -0.51 4.01 3.46 2wxbB1 LEU 124 H -0.02 0.81 0.26 -0.55 8.37 8.88 2wxbB1 LEU 124 HA -0.01 0.05 0.83 -0.75 4.35 4.46 2wxbB1 LEU 124 HB2 -0.01 -0.05 0.01 -0.04 1.64 1.55 2wxbB1 LEU 124 HB3 -0.02 0.00 0.04 -0.04 1.64 1.63 2wxbB1 LEU 124 HG -0.01 0.11 -0.36 -0.04 1.64 1.34 2wxbB1 LEU 124 HD13 -0.01 -0.02 0.01 -0.04 0.93 0.87 2wxbB1 LEU 124 HD23 -0.01 -0.00 -0.06 -0.04 0.89 0.77 2wxbB1 ALA 125 H -0.02 0.06 0.02 -0.55 8.40 7.91 2wxbB1 ALA 125 HA -0.03 0.27 0.56 -0.75 4.34 4.38 2wxbB1 ALA 125 HB3 -0.03 -0.01 -0.13 -0.04 1.41 1.20 2wxbB1 GLN 126 H -0.03 0.71 0.26 -0.55 8.47 8.86 2wxbB1 GLN 126 HA -0.02 0.14 0.59 -0.75 4.36 4.31 2wxbB1 GLN 126 HB2 -0.02 0.06 0.10 -0.04 2.15 2.25 2wxbB1 GLN 126 HB3 -0.02 -0.05 -0.15 -0.04 2.02 1.77 2wxbB1 GLN 126 HG2 -0.03 -0.02 -0.20 -0.04 2.40 2.11 2wxbB1 GLN 126 HG3 -0.02 0.20 -0.26 -0.04 2.39 2.27 2wxbB1 GLN 126 HE21 -0.01 -0.06 -0.05 -0.04 6.97 6.80 2wxbB1 GLN 126 HE22 -0.02 0.14 -0.03 -0.04 7.69 7.73 2wxbB1 PRO 127 HA -0.03 0.11 0.55 -0.51 4.44 4.56 2wxbB1 PRO 127 HB2 -0.02 0.01 0.07 -0.04 2.28 2.30 2wxbB1 PRO 127 HB3 -0.02 0.12 0.03 -0.04 2.02 2.11 2wxbB1 PRO 127 HG2 -0.01 0.05 0.07 -0.04 2.03 2.10 2wxbB1 PRO 127 HG3 -0.02 0.06 0.10 -0.04 2.03 2.13 2wxbB1 PRO 127 HD2 -0.02 0.07 0.20 -0.04 3.68 3.90 2wxbB1 PRO 127 HD3 -0.02 0.08 0.14 -0.04 3.65 3.82 2wxbB1 GLY 128 H -0.03 0.26 0.19 -0.55 8.43 8.30 2wxbB1 GLY 128 HA2 -0.03 0.05 0.77 -0.51 4.01 4.29 2wxbB1 GLY 128 HA3 -0.04 0.10 0.19 -0.51 4.01 3.75 2wxbB1 SER 129 H -0.03 0.73 0.29 -0.55 8.46 8.90 2wxbB1 SER 129 HA -0.01 0.23 0.92 -0.75 4.49 4.87 2wxbB1 SER 129 HB2 -0.01 -0.03 0.06 -0.04 3.95 3.93 2wxbB1 SER 129 HB3 -0.02 0.22 0.16 -0.04 3.93 4.26 2wxbB1 PRO 130 HA -0.01 0.09 0.51 -0.51 4.44 4.51 2wxbB1 PRO 130 HB2 -0.00 -0.03 0.05 -0.04 2.28 2.27 2wxbB1 PRO 130 HB3 -0.01 0.32 -0.06 -0.04 2.02 2.23 2wxbB1 PRO 130 HG2 -0.00 -0.06 -0.01 -0.04 2.03 1.92 2wxbB1 PRO 130 HG3 -0.00 0.17 0.11 -0.04 2.03 2.27 2wxbB1 PRO 130 HD2 -0.01 -0.01 0.26 -0.04 3.68 3.88 2wxbB1 PRO 130 HD3 -0.01 0.33 0.30 -0.04 3.65 4.23 2wxbB1 LYS 131 H -0.00 0.14 -0.25 -0.55 8.42 7.75 2wxbB1 LYS 131 HA 0.00 0.11 0.25 -0.75 4.32 3.94 2wxbB1 LYS 131 HB2 0.00 0.04 0.09 -0.04 1.87 1.96 2wxbB1 LYS 131 HB3 0.00 -0.03 0.08 -0.04 1.79 1.80 2wxbB1 LYS 131 HG2 0.01 -0.01 -0.18 -0.04 1.46 1.23 2wxbB1 LYS 131 HG3 0.01 0.03 0.01 -0.04 1.46 1.47 2wxbB1 LYS 131 HD2 0.00 0.01 -0.02 -0.04 1.69 1.64 2wxbB1 LYS 131 HD3 0.00 0.02 -0.00 -0.04 1.68 1.66 2wxbB1 LYS 131 HE2 0.00 0.01 -0.01 -0.04 2.99 2.95 2wxbB1 LYS 131 HE3 0.00 -0.02 -0.05 -0.04 2.99 2.88 2wxbB1 LEU 132 H -0.00 0.19 -0.11 -0.55 8.37 7.91 2wxbB1 LEU 132 HA 0.01 0.06 0.32 -0.75 4.35 3.98 2wxbB1 LEU 132 HB2 0.00 -0.04 0.07 -0.04 1.64 1.63 2wxbB1 LEU 132 HB3 -0.00 0.08 0.07 -0.04 1.64 1.75 2wxbB1 LEU 132 HG 0.00 0.05 -0.38 -0.04 1.64 1.26 2wxbB1 LEU 132 HD13 -0.01 -0.00 -0.03 -0.04 0.93 0.85 2wxbB1 LEU 132 HD23 0.01 0.02 -0.25 -0.04 0.89 0.63 2wxbB1 ILE 133 H 0.00 0.15 -0.17 -0.55 8.25 7.68 2wxbB1 ILE 133 HA 0.02 0.03 0.36 -0.75 4.18 3.83 2wxbB1 ILE 133 HB 0.00 0.06 0.06 -0.04 1.89 1.97 2wxbB1 ILE 133 HG12 0.01 -0.00 -0.04 -0.04 1.49 1.42 2wxbB1 ILE 133 HG13 0.00 -0.09 -0.07 -0.04 1.21 1.01 2wxbB1 ILE 133 HG23 0.01 0.03 -0.16 -0.04 0.93 0.77 2wxbB1 ILE 133 HD13 -0.01 0.01 -0.07 -0.04 0.88 0.77 2wxbB1 ASN 134 H 0.01 0.63 -0.11 -0.55 8.53 8.52 2wxbB1 ASN 134 HA 0.02 0.04 0.43 -0.75 4.76 4.50 2wxbB1 ASN 134 HB2 0.01 0.09 0.11 -0.04 2.88 3.05 2wxbB1 ASN 134 HB3 0.02 -0.04 -0.02 -0.04 2.79 2.70 2wxbB1 ASN 134 HD21 0.00 0.08 0.01 -0.04 7.03 7.09 2wxbB1 ASN 134 HD22 0.01 -0.08 -0.05 -0.04 7.74 7.57 2wxbB1 SER 135 H 0.02 0.49 -0.22 -0.55 8.46 8.20 2wxbB1 SER 135 HA 0.04 0.03 0.42 -0.75 4.49 4.22 2wxbB1 SER 135 HB2 0.03 -0.07 0.05 -0.04 3.95 3.92 2wxbB1 SER 135 HB3 0.02 0.01 0.11 -0.04 3.93 4.03 2wxbB1 LEU 136 H 0.04 0.46 -0.11 -0.55 8.37 8.21 2wxbB1 LEU 136 HA 0.17 -0.01 0.38 -0.75 4.35 4.13 2wxbB1 LEU 136 HB2 0.05 0.12 0.16 -0.04 1.64 1.93 2wxbB1 LEU 136 HB3 0.11 -0.04 -0.08 -0.04 1.64 1.59 2wxbB1 LEU 136 HG -0.01 0.09 0.01 -0.04 1.64 1.69 2wxbB1 LEU 136 HD13 -0.02 -0.04 -0.13 -0.04 0.93 0.71 2wxbB1 LEU 136 HD23 -0.20 -0.02 -0.07 -0.04 0.89 0.56 2wxbB1 LEU 137 H 0.06 0.63 -0.03 -0.55 8.37 8.48 2wxbB1 LEU 137 HA 0.07 0.20 0.50 -0.75 4.35 4.37 2wxbB1 LEU 137 HB2 0.04 0.06 0.17 -0.04 1.64 1.87 2wxbB1 LEU 137 HB3 0.03 -0.02 0.02 -0.04 1.64 1.64 2wxbB1 LEU 137 HG 0.04 0.07 0.04 -0.04 1.64 1.75 2wxbB1 LEU 137 HD13 0.02 -0.04 -0.13 -0.04 0.93 0.74 2wxbB1 LEU 137 HD23 0.04 0.03 -0.00 -0.04 0.89 0.91 2wxbB1 GLU 138 H 0.05 0.62 -0.06 -0.55 8.60 8.66 2wxbB1 GLU 138 HA 0.03 0.05 0.50 -0.75 4.29 4.12 2wxbB1 GLU 138 HB2 0.04 0.05 0.14 -0.04 2.09 2.28 2wxbB1 GLU 138 HB3 0.03 -0.08 0.05 -0.04 1.99 1.95 2wxbB1 GLU 138 HG2 0.02 -0.01 0.05 -0.04 2.34 2.36 2wxbB1 GLU 138 HG3 0.03 0.12 0.09 -0.04 2.34 2.53 2wxbB1 ASN 139 H 0.10 0.35 -0.42 -0.55 8.53 8.01 2wxbB1 ASN 139 HA 0.02 0.07 0.73 -0.75 4.76 4.82 2wxbB1 ASN 139 HB2 0.27 0.10 0.14 -0.04 2.88 3.36 2wxbB1 ASN 139 HB3 0.20 -0.10 0.10 -0.04 2.79 2.96 2wxbB1 ASN 139 HD21 0.08 -0.10 -0.03 -0.04 7.03 6.94 2wxbB1 ASN 139 HD22 0.15 -0.04 -0.06 -0.04 7.74 7.75 2wxbB1 GLY 140 H 0.01 0.43 -0.22 -0.55 8.43 8.10 2wxbB1 GLY 140 HA2 -0.05 0.08 0.30 -0.51 4.01 3.83 2wxbB1 GLY 140 HA3 -0.15 0.02 0.44 -0.51 4.01 3.81 2wxbB1 TYR 141 H 0.10 0.42 0.01 -0.55 8.29 8.27 2wxbB1 TYR 141 HA 0.03 0.29 0.82 -0.75 4.56 4.95 2wxbB1 TYR 141 HB2 0.02 -0.06 -0.12 -0.04 3.06 2.87 2wxbB1 TYR 141 HB3 0.03 -0.12 -0.18 -0.04 2.98 2.67 2wxbB1 TYR 141 HD2 0.03 0.06 -0.16 -0.04 7.15 7.03 2wxbB1 TYR 141 HE2 0.02 -0.04 -0.07 -0.04 6.85 6.72 2wxbB1 LEU 142 H 0.17 0.44 0.30 -0.55 8.37 8.74 2wxbB1 LEU 142 HA 0.07 0.35 0.87 -0.75 4.35 4.88 2wxbB1 LEU 142 HB2 0.06 0.07 -0.01 -0.04 1.64 1.72 2wxbB1 LEU 142 HB3 0.10 -0.08 0.09 -0.04 1.64 1.71 2wxbB1 LEU 142 HG 0.07 -0.15 -0.16 -0.04 1.64 1.36 2wxbB1 LEU 142 HD13 -0.00 0.11 -0.27 -0.04 0.93 0.73 2wxbB1 LEU 142 HD23 -0.01 -0.01 -0.10 -0.04 0.89 0.73 2wxbB1 PRO 143 HA 0.06 0.21 0.67 -0.51 4.44 4.87 2wxbB1 PRO 143 HB2 0.03 -0.03 0.03 -0.04 2.28 2.26 2wxbB1 PRO 143 HB3 0.03 -0.03 0.03 -0.04 2.02 2.01 2wxbB1 PRO 143 HG2 0.03 0.03 0.04 -0.04 2.03 2.09 2wxbB1 PRO 143 HG3 0.06 -0.01 -0.05 -0.04 2.03 1.98 2wxbB1 PRO 143 HD2 0.03 0.25 0.34 -0.04 3.68 4.27 2wxbB1 PRO 143 HD3 0.08 0.45 0.02 -0.04 3.65 4.16 2wxbB1 VAL 144 H 0.07 0.59 0.34 -0.55 8.24 8.69 2wxbB1 VAL 144 HA 0.09 0.15 0.91 -0.75 4.13 4.53 2wxbB1 VAL 144 HB 0.12 -0.07 0.10 -0.04 2.12 2.22 2wxbB1 VAL 144 HG13 0.17 -0.03 -0.13 -0.04 0.97 0.94 2wxbB1 VAL 144 HG23 0.12 0.05 -0.23 -0.04 0.95 0.85 2wxbB1 VAL 145 H 0.08 0.80 0.24 -0.55 8.24 8.81 2wxbB1 VAL 145 HA 0.05 0.24 0.75 -0.75 4.13 4.42 2wxbB1 VAL 145 HB -0.02 -0.03 0.12 -0.04 2.12 2.15 2wxbB1 VAL 145 HG13 -0.03 0.03 -0.30 -0.04 0.97 0.63 2wxbB1 VAL 145 HG23 0.01 0.03 -0.20 -0.04 0.95 0.76 2wxbB1 SER 146 H 0.01 0.61 0.48 -0.55 8.46 9.01 2wxbB1 SER 146 HA -0.92 0.19 0.78 -0.75 4.49 3.79 2wxbB1 SER 146 HB2 -0.08 -0.11 0.01 -0.04 3.95 3.72 2wxbB1 SER 146 HB3 0.04 0.13 0.17 -0.04 3.93 4.23 2wxbB1 SER 147 H -0.18 0.23 0.25 -0.55 8.46 8.21 2wxbB1 SER 147 HA -0.06 0.21 0.60 -0.75 4.49 4.49 2wxbB1 SER 147 HB2 -0.03 0.10 0.13 -0.04 3.95 4.11 2wxbB1 SER 147 HB3 -0.07 0.02 0.04 -0.04 3.93 3.88 2wxbB1 ILE 148 H 0.05 0.09 -0.31 -0.55 8.25 7.53 2wxbB1 ILE 148 HA 0.07 0.23 1.03 -0.75 4.18 4.76 2wxbB1 ILE 148 HB 0.25 -0.03 0.12 -0.04 1.89 2.19 2wxbB1 ILE 148 HG12 0.06 -0.11 -0.04 -0.04 1.49 1.36 2wxbB1 ILE 148 HG13 0.07 -0.02 0.11 -0.04 1.21 1.33 2wxbB1 ILE 148 HG23 0.20 0.03 0.00 -0.04 0.93 1.12 2wxbB1 ILE 148 HD13 0.05 0.03 -0.04 -0.04 0.88 0.88 2wxbB1 GLY 149 H 0.07 0.79 0.33 -0.55 8.43 9.07 2wxbB1 GLY 149 HA2 -0.37 0.01 0.71 -0.51 4.01 3.85 2wxbB1 GLY 149 HA3 -0.11 0.10 0.23 -0.51 4.01 3.72 2wxbB1 VAL 150 H -0.13 0.35 0.11 -0.55 8.24 8.02 2wxbB1 VAL 150 HA 0.08 0.23 0.74 -0.75 4.13 4.42 2wxbB1 VAL 150 HB 0.27 -0.02 -0.29 -0.04 2.12 2.05 2wxbB1 VAL 150 HG13 -0.01 -0.01 -0.08 -0.04 0.97 0.83 2wxbB1 VAL 150 HG23 0.09 0.08 -0.29 -0.04 0.95 0.80 2wxbB1 THR 151 H 0.03 0.50 0.16 -0.55 8.28 8.42 2wxbB1 THR 151 HA -0.01 0.41 0.71 -0.75 4.39 4.75 2wxbB1 THR 151 HB -0.01 -0.00 0.18 -0.04 4.32 4.45 2wxbB1 THR 151 HG23 -0.02 0.08 -0.12 -0.04 1.22 1.12 2wxbB1 ASP 152 H -0.01 0.23 0.22 -0.55 8.40 8.29 2wxbB1 ASP 152 HA -0.00 0.14 0.37 -0.75 4.63 4.38 2wxbB1 ASP 152 HB2 -0.01 -0.04 0.14 -0.04 2.71 2.76 2wxbB1 ASP 152 HB3 -0.00 0.05 0.07 -0.04 2.70 2.78 2wxbB1 GLU 153 H 0.00 -0.04 -0.32 -0.55 8.60 7.70 2wxbB1 GLU 153 HA 0.01 0.23 0.70 -0.75 4.29 4.48 2wxbB1 GLU 153 HB2 0.00 -0.08 -0.01 -0.04 2.09 1.96 2wxbB1 GLU 153 HB3 0.01 0.05 0.10 -0.04 1.99 2.11 2wxbB1 GLU 153 HG2 -0.00 0.03 0.00 -0.04 2.34 2.33 2wxbB1 GLU 153 HG3 0.00 0.08 -0.07 -0.04 2.34 2.31 2wxbB1 GLY 154 H 0.02 0.47 -0.36 -0.55 8.43 8.02 2wxbB1 GLY 154 HA2 0.05 0.06 0.15 -0.51 4.01 3.77 2wxbB1 GLY 154 HA3 0.04 0.15 0.37 -0.51 4.01 4.06 2wxbB1 GLN 155 H 0.04 -0.04 -0.03 -0.55 8.47 7.89 2wxbB1 GLN 155 HA 0.11 0.18 0.81 -0.75 4.36 4.71 2wxbB1 GLN 155 HB2 -0.00 -0.12 0.05 -0.04 2.15 2.04 2wxbB1 GLN 155 HB3 0.05 0.10 -0.03 -0.04 2.02 2.10 2wxbB1 GLN 155 HG2 0.02 -0.00 -0.24 -0.04 2.40 2.14 2wxbB1 GLN 155 HG3 -0.02 -0.00 -0.06 -0.04 2.39 2.27 2wxbB1 GLN 155 HE21 0.06 0.01 -0.05 -0.04 6.97 6.94 2wxbB1 GLN 155 HE22 0.04 0.07 -0.22 -0.04 7.69 7.55 2wxbB1 LEU 156 H 0.14 0.15 0.15 -0.55 8.37 8.26 2wxbB1 LEU 156 HA 0.14 0.20 0.61 -0.75 4.35 4.55 2wxbB1 LEU 156 HB2 0.07 -0.06 0.08 -0.04 1.64 1.69 2wxbB1 LEU 156 HB3 0.09 0.00 0.01 -0.04 1.64 1.70 2wxbB1 LEU 156 HG 0.07 0.03 0.03 -0.04 1.64 1.74 2wxbB1 LEU 156 HD13 -0.00 -0.01 -0.02 -0.04 0.93 0.86 2wxbB1 LEU 156 HD23 0.14 0.01 -0.05 -0.04 0.89 0.95 2wxbB1 MET 157 H 0.11 0.66 0.26 -0.55 8.47 8.97 2wxbB1 MET 157 HA 0.12 0.27 0.80 -0.75 4.52 4.95 2wxbB1 MET 157 HB2 0.03 -0.09 -0.30 -0.04 2.15 1.75 2wxbB1 MET 157 HB3 0.03 -0.04 -0.37 -0.04 2.03 1.61 2wxbB1 MET 157 HG2 0.05 0.14 -0.76 -0.04 2.63 2.01 2wxbB1 MET 157 HG3 -0.00 -0.05 -0.48 -0.04 2.56 1.99 2wxbB1 MET 157 HE3 -0.22 0.04 -0.19 -0.04 2.10 1.68 2wxbB1 ASN 158 H 0.07 0.68 0.29 -0.55 8.53 9.02 2wxbB1 ASN 158 HA 0.04 0.10 0.83 -0.75 4.76 4.97 2wxbB1 ASN 158 HB2 0.04 -0.01 0.11 -0.04 2.88 2.98 2wxbB1 ASN 158 HB3 0.04 0.07 0.25 -0.04 2.79 3.11 2wxbB1 ASN 158 HD21 0.02 -0.07 -0.07 -0.04 7.03 6.87 2wxbB1 ASN 158 HD22 0.03 0.06 -0.05 -0.04 7.74 7.74 2wxbB1 VAL 159 H 0.01 0.65 0.33 -0.55 8.24 8.68 2wxbB1 VAL 159 HA 0.00 0.22 0.95 -0.75 4.13 4.54 2wxbB1 VAL 159 HB -0.02 0.07 -0.03 -0.04 2.12 2.11 2wxbB1 VAL 159 HG13 -0.02 0.08 -0.15 -0.04 0.97 0.83 2wxbB1 VAL 159 HG23 -0.01 0.01 -0.37 -0.04 0.95 0.53 2wxbB1 ASN 160 H 0.00 0.24 0.17 -0.55 8.53 8.40 2wxbB1 ASN 160 HA 0.01 0.00 0.56 -0.75 4.76 4.57 2wxbB1 ASN 160 HB2 0.00 0.10 0.16 -0.04 2.88 3.10 2wxbB1 ASN 160 HB3 -0.00 0.05 0.18 -0.04 2.79 2.99 2wxbB1 ASN 160 HD21 0.01 0.04 0.01 -0.04 7.03 7.05 2wxbB1 ASN 160 HD22 0.01 0.06 0.05 -0.04 7.74 7.82 2wxbB1 ALA 161 H 0.00 0.09 0.25 -0.55 8.40 8.20 2wxbB1 ALA 161 HA -0.02 0.18 0.22 -0.75 4.34 3.97 2wxbB1 ALA 161 HB3 -0.00 0.01 0.03 -0.04 1.41 1.41 2wxbB1 ASP 162 H 0.00 0.01 -0.12 -0.55 8.40 7.75 2wxbB1 ASP 162 HA 0.00 0.16 0.45 -0.75 4.63 4.48 2wxbB1 ASP 162 HB2 0.01 -0.08 0.03 -0.04 2.71 2.63 2wxbB1 ASP 162 HB3 0.00 0.13 -0.08 -0.04 2.70 2.71 2wxbB1 GLN 163 H -0.00 0.01 -0.31 -0.55 8.47 7.62 2wxbB1 GLN 163 HA -0.01 0.16 0.46 -0.75 4.36 4.22 2wxbB1 GLN 163 HB2 -0.01 0.00 0.06 -0.04 2.15 2.17 2wxbB1 GLN 163 HB3 -0.01 0.09 0.01 -0.04 2.02 2.07 2wxbB1 GLN 163 HG2 -0.01 0.11 -0.02 -0.04 2.40 2.44 2wxbB1 GLN 163 HG3 -0.00 -0.13 -0.05 -0.04 2.39 2.16 2wxbB1 GLN 163 HE21 0.00 0.00 0.00 -0.04 6.97 6.93 2wxbB1 GLN 163 HE22 0.00 0.01 -0.02 -0.04 7.69 7.63 2wxbB1 ALA 164 H -0.02 0.55 -0.13 -0.55 8.40 8.25 2wxbB1 ALA 164 HA -0.03 0.06 0.42 -0.75 4.34 4.03 2wxbB1 ALA 164 HB3 -0.04 0.02 -0.05 -0.04 1.41 1.29 2wxbB1 ALA 165 H -0.02 0.46 -0.30 -0.55 8.40 7.99 2wxbB1 ALA 165 HA -0.03 0.06 0.26 -0.75 4.34 3.87 2wxbB1 ALA 165 HB3 -0.02 0.03 0.00 -0.04 1.41 1.38 2wxbB1 THR 166 H -0.01 0.34 -0.28 -0.55 8.28 7.77 2wxbB1 THR 166 HA -0.01 0.09 0.43 -0.75 4.39 4.14 2wxbB1 THR 166 HB -0.01 0.05 0.09 -0.04 4.32 4.40 2wxbB1 THR 166 HG23 -0.01 0.01 -0.07 -0.04 1.22 1.11 2wxbB1 ALA 167 H -0.02 0.49 -0.28 -0.55 8.40 8.04 2wxbB1 ALA 167 HA -0.02 0.05 0.28 -0.75 4.34 3.90 2wxbB1 ALA 167 HB3 -0.03 0.02 -0.21 -0.04 1.41 1.15 2wxbB1 LEU 168 H -0.03 0.47 -0.27 -0.55 8.37 7.99 2wxbB1 LEU 168 HA -0.03 0.08 0.46 -0.75 4.35 4.11 2wxbB1 LEU 168 HB2 -0.04 -0.01 -0.02 -0.04 1.64 1.53 2wxbB1 LEU 168 HB3 -0.03 0.08 0.00 -0.04 1.64 1.65 2wxbB1 LEU 168 HG -0.02 0.03 -0.23 -0.04 1.64 1.38 2wxbB1 LEU 168 HD13 -0.03 -0.01 -0.09 -0.04 0.93 0.76 2wxbB1 LEU 168 HD23 -0.03 -0.02 -0.17 -0.04 0.89 0.64 2wxbB1 ALA 169 H -0.02 0.58 -0.22 -0.55 8.40 8.19 2wxbB1 ALA 169 HA -0.02 -0.00 0.35 -0.75 4.34 3.92 2wxbB1 ALA 169 HB3 -0.01 0.08 0.04 -0.04 1.41 1.47 2wxbB1 ALA 170 H -0.01 0.50 -0.17 -0.55 8.40 8.17 2wxbB1 ALA 170 HA -0.01 0.08 0.54 -0.75 4.34 4.20 2wxbB1 ALA 170 HB3 -0.01 0.01 0.08 -0.04 1.41 1.45 2wxbB1 THR 171 H -0.02 0.35 -0.26 -0.55 8.28 7.81 2wxbB1 THR 171 HA -0.01 0.04 0.42 -0.75 4.39 4.08 2wxbB1 THR 171 HB -0.02 0.09 0.21 -0.04 4.32 4.56 2wxbB1 THR 171 HG23 -0.02 0.05 -0.33 -0.04 1.22 0.88 2wxbB1 LEU 172 H -0.01 0.53 -0.13 -0.55 8.37 8.21 2wxbB1 LEU 172 HA -0.00 0.05 0.51 -0.75 4.35 4.15 2wxbB1 LEU 172 HB2 -0.01 0.03 -0.10 -0.04 1.64 1.52 2wxbB1 LEU 172 HB3 -0.00 -0.01 -0.03 -0.04 1.64 1.55 2wxbB1 LEU 172 HG -0.01 0.11 -0.04 -0.04 1.64 1.65 2wxbB1 LEU 172 HD13 -0.01 -0.03 -0.16 -0.04 0.93 0.69 2wxbB1 LEU 172 HD23 -0.00 -0.02 -0.10 -0.04 0.89 0.72 2wxbB1 GLY 173 H -0.01 0.20 -0.50 -0.55 8.43 7.57 2wxbB1 GLY 173 HA2 -0.00 0.02 0.35 -0.51 4.01 3.86 2wxbB1 GLY 173 HA3 -0.00 -0.02 0.53 -0.51 4.01 4.01 2wxbB1 ALA 174 H -0.01 0.51 0.14 -0.55 8.40 8.49 2wxbB1 ALA 174 HA -0.01 0.28 0.71 -0.75 4.34 4.57 2wxbB1 ALA 174 HB3 -0.02 -0.06 -0.14 -0.04 1.41 1.15 2wxbB1 ASP 175 H -0.01 0.48 0.22 -0.55 8.40 8.53 2wxbB1 ASP 175 HA -0.01 0.10 0.72 -0.75 4.63 4.69 2wxbB1 ASP 175 HB2 -0.02 0.04 0.11 -0.04 2.71 2.80 2wxbB1 ASP 175 HB3 -0.01 -0.07 0.03 -0.04 2.70 2.60 2wxbB1 LEU 176 H -0.01 0.26 0.16 -0.55 8.37 8.23 2wxbB1 LEU 176 HA -0.03 0.25 0.96 -0.75 4.35 4.77 2wxbB1 LEU 176 HB2 -0.02 0.10 -0.26 -0.04 1.64 1.43 2wxbB1 LEU 176 HB3 -0.01 0.00 0.05 -0.04 1.64 1.64 2wxbB1 LEU 176 HG -0.01 -0.09 -0.40 -0.04 1.64 1.10 2wxbB1 LEU 176 HD13 -0.02 0.02 -0.16 -0.04 0.93 0.73 2wxbB1 LEU 176 HD23 -0.01 -0.01 -0.16 -0.04 0.89 0.67 2wxbB1 ILE 177 H -0.03 0.75 0.34 -0.55 8.25 8.76 2wxbB1 ILE 177 HA 0.01 0.19 0.98 -0.75 4.18 4.61 2wxbB1 ILE 177 HB 0.00 0.00 0.17 -0.04 1.89 2.02 2wxbB1 ILE 177 HG12 0.04 -0.02 -0.08 -0.04 1.49 1.38 2wxbB1 ILE 177 HG13 -0.00 0.01 -0.30 -0.04 1.21 0.88 2wxbB1 ILE 177 HG23 0.08 -0.04 -0.33 -0.04 0.93 0.60 2wxbB1 ILE 177 HD13 0.15 0.03 -0.20 -0.04 0.88 0.82 2wxbB1 LEU 178 H 0.02 0.79 0.27 -0.55 8.37 8.91 2wxbB1 LEU 178 HA 0.02 0.09 0.89 -0.75 4.35 4.60 2wxbB1 LEU 178 HB2 0.02 -0.02 0.24 -0.04 1.64 1.84 2wxbB1 LEU 178 HB3 0.03 -0.09 -0.01 -0.04 1.64 1.52 2wxbB1 LEU 178 HG 0.01 0.10 -0.14 -0.04 1.64 1.57 2wxbB1 LEU 178 HD13 0.01 -0.01 -0.13 -0.04 0.93 0.75 2wxbB1 LEU 178 HD23 0.01 0.01 -0.15 -0.04 0.89 0.71 2wxbB1 LEU 179 H 0.06 0.63 0.21 -0.55 8.37 8.72 2wxbB1 LEU 179 HA 0.10 0.32 0.91 -0.75 4.35 4.92 2wxbB1 LEU 179 HB2 0.11 0.15 0.21 -0.04 1.64 2.07 2wxbB1 LEU 179 HB3 0.24 -0.15 -0.06 -0.04 1.64 1.64 2wxbB1 LEU 179 HG 0.11 0.03 -0.12 -0.04 1.64 1.62 2wxbB1 LEU 179 HD13 0.17 -0.02 -0.10 -0.04 0.93 0.94 2wxbB1 LEU 179 HD23 0.11 0.01 -0.32 -0.04 0.89 0.64 2wxbB1 SER 180 H 0.10 0.70 0.36 -0.55 8.46 9.07 2wxbB1 SER 180 HA 0.26 0.06 0.62 -0.75 4.49 4.68 2wxbB1 SER 180 HB2 0.05 0.05 -0.18 -0.04 3.95 3.83 2wxbB1 SER 180 HB3 0.09 -0.11 -0.01 -0.04 3.93 3.86 2wxbB1 ASP 181 H 0.18 0.10 0.08 -0.55 8.40 8.21 2wxbB1 ASP 181 HA -0.46 0.07 0.65 -0.75 4.63 4.14 2wxbB1 ASP 181 HB2 0.29 -0.13 0.16 -0.04 2.71 3.00 2wxbB1 ASP 181 HB3 0.05 0.02 0.25 -0.04 2.70 2.98 2wxbB1 VAL 182 H -0.16 0.39 0.08 -0.55 8.24 8.00 2wxbB1 VAL 182 HA -0.05 0.13 0.74 -0.75 4.13 4.20 2wxbB1 VAL 182 HB -0.03 0.12 -0.05 -0.04 2.12 2.11 2wxbB1 VAL 182 HG13 -0.01 -0.04 -0.28 -0.04 0.97 0.61 2wxbB1 VAL 182 HG23 -0.05 0.04 -0.38 -0.04 0.95 0.52 2wxbB1 SER 183 H -0.04 0.12 0.09 -0.55 8.46 8.07 2wxbB1 SER 183 HA -0.06 0.18 0.83 -0.75 4.49 4.69 2wxbB1 SER 183 HB2 -0.04 0.05 0.09 -0.04 3.95 4.01 2wxbB1 SER 183 HB3 -0.05 -0.02 -0.01 -0.04 3.93 3.81 2wxbB1 GLY 184 H -0.04 0.12 0.09 -0.55 8.43 8.05 2wxbB1 GLY 184 HA2 -0.03 0.10 0.45 -0.51 4.01 4.02 2wxbB1 GLY 184 HA3 -0.03 0.05 0.23 -0.51 4.01 3.76 2wxbB1 ILE 185 H -0.02 0.21 0.11 -0.55 8.25 8.00 2wxbB1 ILE 185 HA -0.01 0.09 0.68 -0.75 4.18 4.19 2wxbB1 ILE 185 HB -0.01 0.03 0.12 -0.04 1.89 1.98 2wxbB1 ILE 185 HG12 -0.01 -0.02 -0.05 -0.04 1.49 1.37 2wxbB1 ILE 185 HG13 -0.02 0.03 -0.03 -0.04 1.21 1.15 2wxbB1 ILE 185 HG23 -0.01 0.01 -0.12 -0.04 0.93 0.77 2wxbB1 ILE 185 HD13 -0.01 -0.00 -0.04 -0.04 0.88 0.79 2wxbB1 LEU 186 H -0.01 0.17 0.10 -0.55 8.37 8.08 2wxbB1 LEU 186 HA -0.01 0.21 0.39 -0.75 4.35 4.18 2wxbB1 LEU 186 HB2 -0.01 0.03 -0.03 -0.04 1.64 1.60 2wxbB1 LEU 186 HB3 -0.01 -0.08 -0.23 -0.04 1.64 1.28 2wxbB1 LEU 186 HG -0.01 0.04 -0.09 -0.04 1.64 1.54 2wxbB1 LEU 186 HD13 -0.01 0.04 -0.06 -0.04 0.93 0.85 2wxbB1 LEU 186 HD23 -0.02 -0.03 -0.57 -0.04 0.89 0.23 2wxbB1 ASP 187 H -0.01 0.44 0.15 -0.55 8.40 8.43 2wxbB1 ASP 187 HA -0.01 0.18 0.63 -0.75 4.63 4.68 2wxbB1 ASP 187 HB2 -0.01 -0.08 0.20 -0.04 2.71 2.78 2wxbB1 ASP 187 HB3 -0.01 0.10 0.09 -0.04 2.70 2.84 2wxbB1 GLY 188 H -0.01 0.17 0.14 -0.55 8.43 8.18 2wxbB1 GLY 188 HA2 -0.01 0.16 0.49 -0.51 4.01 4.15 2wxbB1 GLY 188 HA3 -0.01 0.06 0.34 -0.51 4.01 3.89 2wxbB1 LYS 189 H -0.01 0.00 -0.25 -0.55 8.42 7.61 2wxbB1 LYS 189 HA -0.01 0.25 0.77 -0.75 4.32 4.58 2wxbB1 LYS 189 HB2 -0.01 -0.06 0.05 -0.04 1.87 1.81 2wxbB1 LYS 189 HB3 -0.01 0.04 0.13 -0.04 1.79 1.91 2wxbB1 LYS 189 HG2 -0.01 0.05 0.05 -0.04 1.46 1.51 2wxbB1 LYS 189 HG3 -0.01 0.00 -0.09 -0.04 1.46 1.33 2wxbB1 LYS 189 HD2 -0.01 -0.03 -0.01 -0.04 1.69 1.60 2wxbB1 LYS 189 HD3 -0.01 0.01 0.01 -0.04 1.68 1.65 2wxbB1 LYS 189 HE2 -0.00 0.01 -0.01 -0.04 2.99 2.94 2wxbB1 LYS 189 HE3 -0.00 0.00 -0.01 -0.04 2.99 2.94 2wxbB1 GLY 190 H -0.01 0.38 -0.44 -0.55 8.43 7.82 2wxbB1 GLY 190 HA2 -0.01 0.07 0.21 -0.51 4.01 3.77 2wxbB1 GLY 190 HA3 -0.01 0.08 0.20 -0.51 4.01 3.77 2wxbB1 GLN 191 H -0.01 -0.05 -0.39 -0.55 8.47 7.47 2wxbB1 GLN 191 HA -0.01 0.22 0.91 -0.75 4.36 4.73 2wxbB1 GLN 191 HB2 -0.01 0.01 -0.04 -0.04 2.15 2.07 2wxbB1 GLN 191 HB3 -0.01 0.03 -0.12 -0.04 2.02 1.88 2wxbB1 GLN 191 HG2 -0.02 0.01 0.09 -0.04 2.40 2.44 2wxbB1 GLN 191 HG3 -0.01 0.01 -0.00 -0.04 2.39 2.34 2wxbB1 GLN 191 HE21 -0.02 0.03 0.02 -0.04 6.97 6.96 2wxbB1 GLN 191 HE22 -0.01 -0.01 0.01 -0.04 7.69 7.63 2wxbB1 ARG 192 H -0.02 0.15 0.09 -0.55 8.46 8.12 2wxbB1 ARG 192 HA -0.02 0.11 0.22 -0.75 4.34 3.90 2wxbB1 ARG 192 HB2 -0.02 -0.04 0.02 -0.04 1.90 1.82 2wxbB1 ARG 192 HB3 -0.02 0.01 0.08 -0.04 1.80 1.82 2wxbB1 ARG 192 HG2 -0.02 0.10 -0.50 -0.04 1.67 1.20 2wxbB1 ARG 192 HG3 -0.02 -0.14 -0.10 -0.04 1.67 1.37 2wxbB1 ARG 192 HD2 -0.03 0.17 -0.12 -0.04 3.22 3.20 2wxbB1 ARG 192 HD3 -0.03 -0.16 -0.03 -0.04 3.22 2.96 2wxbB1 ILE 193 H -0.01 0.70 0.30 -0.55 8.25 8.69 2wxbB1 ILE 193 HA -0.01 0.03 0.67 -0.75 4.18 4.12 2wxbB1 ILE 193 HB -0.01 0.00 0.14 -0.04 1.89 1.98 2wxbB1 ILE 193 HG12 -0.01 -0.04 -0.01 -0.04 1.49 1.39 2wxbB1 ILE 193 HG13 -0.01 0.05 -0.01 -0.04 1.21 1.20 2wxbB1 ILE 193 HG23 -0.01 -0.03 -0.17 -0.04 0.93 0.68 2wxbB1 ILE 193 HD13 -0.01 -0.03 -0.19 -0.04 0.88 0.61 2wxbB1 ALA 194 H -0.01 0.17 0.18 -0.55 8.40 8.20 2wxbB1 ALA 194 HA -0.01 0.32 0.41 -0.75 4.34 4.30 2wxbB1 ALA 194 HB3 -0.01 0.02 0.11 -0.04 1.41 1.49 2wxbB1 GLU 195 H -0.01 0.11 -0.01 -0.55 8.60 8.15 2wxbB1 GLU 195 HA -0.00 0.26 0.88 -0.75 4.29 4.68 2wxbB1 GLU 195 HB2 -0.00 -0.05 0.03 -0.04 2.09 2.03 2wxbB1 GLU 195 HB3 -0.00 -0.00 0.01 -0.04 1.99 1.96 2wxbB1 GLU 195 HG2 -0.00 0.09 -0.09 -0.04 2.34 2.30 2wxbB1 GLU 195 HG3 -0.00 -0.10 -0.43 -0.04 2.34 1.76 2wxbB1 MET 196 H -0.00 0.69 0.34 -0.55 8.47 8.94 2wxbB1 MET 196 HA -0.00 0.07 0.58 -0.75 4.52 4.41 2wxbB1 MET 196 HB2 -0.00 -0.10 0.07 -0.04 2.15 2.08 2wxbB1 MET 196 HB3 -0.00 0.10 -0.24 -0.04 2.03 1.85 2wxbB1 MET 196 HG2 -0.00 0.12 -0.11 -0.04 2.63 2.59 2wxbB1 MET 196 HG3 -0.00 -0.00 -0.27 -0.04 2.56 2.24 2wxbB1 MET 196 HE3 -0.01 0.02 -0.14 -0.04 2.10 1.94 2wxbB1 THR 197 H -0.00 0.12 0.16 -0.55 8.28 8.01 2wxbB1 THR 197 HA -0.00 0.23 0.56 -0.75 4.39 4.43 2wxbB1 THR 197 HB -0.00 0.01 0.10 -0.04 4.32 4.39 2wxbB1 THR 197 HG23 -0.00 0.07 0.02 -0.04 1.22 1.27 2wxbB1 ALA 198 H -0.00 0.55 0.20 -0.55 8.40 8.60 2wxbB1 ALA 198 HA -0.00 0.04 0.50 -0.75 4.34 4.12 2wxbB1 ALA 198 HB3 -0.00 0.05 0.10 -0.04 1.41 1.52 2wxbB1 ALA 199 H -0.00 0.12 -0.22 -0.55 8.40 7.75 2wxbB1 ALA 199 HA -0.00 0.12 0.45 -0.75 4.34 4.16 2wxbB1 ALA 199 HB3 -0.00 0.02 0.03 -0.04 1.41 1.42 2wxbB1 LYS 200 H -0.00 0.04 -0.19 -0.55 8.42 7.71 2wxbB1 LYS 200 HA -0.00 0.09 0.44 -0.75 4.32 4.09 2wxbB1 LYS 200 HB2 -0.00 0.02 0.11 -0.04 1.87 1.96 2wxbB1 LYS 200 HB3 -0.00 -0.03 0.17 -0.04 1.79 1.89 2wxbB1 LYS 200 HG2 -0.00 0.03 -0.30 -0.04 1.46 1.15 2wxbB1 LYS 200 HG3 -0.00 -0.03 -0.04 -0.04 1.46 1.35 2wxbB1 LYS 200 HD2 -0.00 0.02 0.03 -0.04 1.69 1.69 2wxbB1 LYS 200 HD3 -0.00 -0.02 0.07 -0.04 1.68 1.69 2wxbB1 LYS 200 HE2 -0.00 0.01 -0.06 -0.04 2.99 2.90 2wxbB1 LYS 200 HE3 -0.00 -0.02 -0.03 -0.04 2.99 2.90 2wxbB1 ALA 201 H -0.00 0.75 -0.07 -0.55 8.40 8.53 2wxbB1 ALA 201 HA -0.00 -0.01 0.36 -0.75 4.34 3.94 2wxbB1 ALA 201 HB3 -0.00 0.02 -0.01 -0.04 1.41 1.38 2wxbB1 GLU 202 H -0.00 0.50 -0.33 -0.55 8.60 8.23 2wxbB1 GLU 202 HA -0.00 -0.01 0.35 -0.75 4.29 3.88 2wxbB1 GLU 202 HB2 -0.00 0.15 0.13 -0.04 2.09 2.33 2wxbB1 GLU 202 HB3 -0.00 0.12 0.10 -0.04 1.99 2.17 2wxbB1 GLU 202 HG2 -0.00 -0.02 -0.09 -0.04 2.34 2.19 2wxbB1 GLU 202 HG3 -0.00 -0.05 0.04 -0.04 2.34 2.28 2wxbB1 GLN 203 H -0.00 0.39 -0.25 -0.55 8.47 8.07 2wxbB1 GLN 203 HA -0.00 0.03 0.50 -0.75 4.36 4.14 2wxbB1 GLN 203 HB2 -0.00 0.02 0.11 -0.04 2.15 2.24 2wxbB1 GLN 203 HB3 -0.00 0.10 0.22 -0.04 2.02 2.30 2wxbB1 GLN 203 HG2 -0.00 -0.02 -0.27 -0.04 2.40 2.07 2wxbB1 GLN 203 HG3 -0.00 -0.02 -0.00 -0.04 2.39 2.33 2wxbB1 GLN 203 HE21 -0.00 -0.02 -0.03 -0.04 6.97 6.89 2wxbB1 GLN 203 HE22 -0.00 0.01 -0.01 -0.04 7.69 7.65 2wxbB1 LEU 204 H -0.00 0.65 -0.02 -0.55 8.37 8.45 2wxbB1 LEU 204 HA -0.00 0.03 0.40 -0.75 4.35 4.03 2wxbB1 LEU 204 HB2 -0.00 0.12 0.12 -0.04 1.64 1.83 2wxbB1 LEU 204 HB3 -0.00 -0.14 -0.05 -0.04 1.64 1.41 2wxbB1 LEU 204 HG -0.00 0.07 -0.01 -0.04 1.64 1.66 2wxbB1 LEU 204 HD13 -0.01 -0.01 -0.12 -0.04 0.93 0.76 2wxbB1 LEU 204 HD23 -0.00 -0.00 -0.03 -0.04 0.89 0.81 2wxbB1 ILE 205 H -0.00 0.55 -0.18 -0.55 8.25 8.07 2wxbB1 ILE 205 HA -0.00 0.05 0.51 -0.75 4.18 3.98 2wxbB1 ILE 205 HB -0.00 0.20 0.14 -0.04 1.89 2.18 2wxbB1 ILE 205 HG12 -0.00 -0.06 0.02 -0.04 1.49 1.41 2wxbB1 ILE 205 HG13 -0.00 0.10 0.05 -0.04 1.21 1.32 2wxbB1 ILE 205 HG23 -0.00 -0.01 -0.11 -0.04 0.93 0.78 2wxbB1 ILE 205 HD13 -0.00 -0.03 -0.05 -0.04 0.88 0.75 2wxbB1 GLU 206 H -0.00 0.43 -0.15 -0.55 8.60 8.33 2wxbB1 GLU 206 HA -0.00 0.01 0.43 -0.75 4.29 3.97 2wxbB1 GLU 206 HB2 -0.00 -0.03 0.13 -0.04 2.09 2.15 2wxbB1 GLU 206 HB3 -0.00 0.09 0.26 -0.04 1.99 2.29 2wxbB1 GLU 206 HG2 -0.00 0.03 -0.30 -0.04 2.34 2.03 2wxbB1 GLU 206 HG3 -0.00 -0.05 0.04 -0.04 2.34 2.29 2wxbB1 GLN 207 H -0.00 0.39 -0.31 -0.55 8.47 8.00 2wxbB1 GLN 207 HA -0.00 0.14 0.71 -0.75 4.36 4.46 2wxbB1 GLN 207 HB2 -0.00 0.16 0.08 -0.04 2.15 2.35 2wxbB1 GLN 207 HB3 -0.00 -0.09 0.13 -0.04 2.02 2.02 2wxbB1 GLN 207 HG2 -0.00 0.01 -0.02 -0.04 2.40 2.34 2wxbB1 GLN 207 HG3 -0.00 -0.05 0.02 -0.04 2.39 2.31 2wxbB1 GLN 207 HE21 -0.00 -0.02 0.02 -0.04 6.97 6.93 2wxbB1 GLN 207 HE22 -0.00 -0.01 0.01 -0.04 7.69 7.65 2wxbB1 GLY 208 H -0.00 0.39 -0.48 -0.55 8.43 7.79 2wxbB1 GLY 208 HA2 -0.00 0.05 0.26 -0.51 4.01 3.81 2wxbB1 GLY 208 HA3 -0.00 0.00 0.15 -0.51 4.01 3.65 2wxbB1 ILE 209 H -0.00 0.22 -0.46 -0.55 8.25 7.46 2wxbB1 ILE 209 HA -0.00 0.07 0.39 -0.75 4.18 3.88 2wxbB1 ILE 209 HB -0.00 -0.08 0.07 -0.04 1.89 1.83 2wxbB1 ILE 209 HG12 -0.00 -0.08 -0.00 -0.04 1.49 1.36 2wxbB1 ILE 209 HG13 -0.00 0.03 -0.00 -0.04 1.21 1.20 2wxbB1 ILE 209 HG23 -0.01 -0.03 -0.15 -0.04 0.93 0.71 2wxbB1 ILE 209 HD13 -0.00 0.05 -0.03 -0.04 0.88 0.85 2wxbB1 ILE 210 H -0.00 0.22 -0.30 -0.55 8.25 7.62 2wxbB1 ILE 210 HA -0.01 -0.00 0.49 -0.75 4.18 3.90 2wxbB1 ILE 210 HB -0.00 0.00 -0.12 -0.04 1.89 1.72 2wxbB1 ILE 210 HG12 -0.01 0.01 -0.06 -0.04 1.49 1.39 2wxbB1 ILE 210 HG13 -0.01 -0.03 -0.13 -0.04 1.21 1.00 2wxbB1 ILE 210 HG23 -0.00 -0.01 -0.22 -0.04 0.93 0.66 2wxbB1 ILE 210 HD13 -0.00 -0.00 -0.03 -0.04 0.88 0.80 2wxbB1 THR 211 H -0.01 0.11 0.23 -0.55 8.28 8.06 2wxbB1 THR 211 HA -0.00 0.19 0.42 -0.75 4.39 4.24 2wxbB1 THR 211 HB -0.01 0.19 0.10 -0.04 4.32 4.56 2wxbB1 THR 211 HG23 -0.01 -0.03 0.02 -0.04 1.22 1.16 2wxbB1 ASP 212 H -0.00 0.17 0.16 -0.55 8.40 8.18 2wxbB1 ASP 212 HA -0.00 0.09 0.35 -0.75 4.63 4.31 2wxbB1 ASP 212 HB2 -0.01 0.05 -0.52 -0.04 2.71 2.19 2wxbB1 ASP 212 HB3 -0.01 -0.09 0.09 -0.04 2.70 2.66 2wxbB1 GLY 213 H 0.00 0.19 0.13 -0.55 8.43 8.21 2wxbB1 GLY 213 HA2 0.00 0.15 0.71 -0.51 4.01 4.36 2wxbB1 GLY 213 HA3 0.00 0.06 0.40 -0.51 4.01 3.97 2wxbB1 MET 214 H -0.00 0.31 -0.56 -0.55 8.47 7.66 2wxbB1 MET 214 HA -0.00 0.05 0.64 -0.75 4.52 4.45 2wxbB1 MET 214 HB2 -0.01 0.05 0.06 -0.04 2.15 2.21 2wxbB1 MET 214 HB3 -0.01 0.15 -0.12 -0.04 2.03 2.01 2wxbB1 MET 214 HG2 -0.01 0.08 -0.05 -0.04 2.63 2.61 2wxbB1 MET 214 HG3 -0.01 -0.13 0.05 -0.04 2.56 2.43 2wxbB1 MET 214 HE3 -0.02 0.02 -0.03 -0.04 2.10 2.02 2wxbB1 ILE 215 H -0.00 0.38 -0.23 -0.55 8.25 7.85 2wxbB1 ILE 215 HA -0.00 0.08 0.34 -0.75 4.18 3.84 2wxbB1 ILE 215 HB 0.00 0.19 0.06 -0.04 1.89 2.11 2wxbB1 ILE 215 HG12 0.00 -0.05 -0.32 -0.04 1.49 1.08 2wxbB1 ILE 215 HG13 0.00 -0.00 0.00 -0.04 1.21 1.17 2wxbB1 ILE 215 HG23 0.00 -0.00 0.02 -0.04 0.93 0.91 2wxbB1 ILE 215 HD13 0.00 0.03 -0.04 -0.04 0.88 0.83 2wxbB1 VAL 216 H 0.00 0.16 -0.43 -0.55 8.24 7.42 2wxbB1 VAL 216 HA 0.01 0.09 0.32 -0.75 4.13 3.80 2wxbB1 VAL 216 HB 0.01 0.10 0.03 -0.04 2.12 2.22 2wxbB1 VAL 216 HG13 0.01 -0.01 -0.13 -0.04 0.97 0.80 2wxbB1 VAL 216 HG23 0.01 0.01 -0.01 -0.04 0.95 0.92 2wxbB1 LYS 217 H 0.01 0.19 -0.33 -0.55 8.42 7.73 2wxbB1 LYS 217 HA 0.01 0.02 0.39 -0.75 4.32 3.99 2wxbB1 LYS 217 HB2 0.00 0.10 0.12 -0.04 1.87 2.05 2wxbB1 LYS 217 HB3 0.01 0.00 -0.01 -0.04 1.79 1.76 2wxbB1 LYS 217 HG2 0.02 -0.07 -0.05 -0.04 1.46 1.33 2wxbB1 LYS 217 HG3 0.01 0.13 0.12 -0.04 1.46 1.68 2wxbB1 LYS 217 HD2 0.01 0.02 -0.08 -0.04 1.69 1.60 2wxbB1 LYS 217 HD3 0.02 -0.01 -0.11 -0.04 1.68 1.53 2wxbB1 LYS 217 HE2 0.03 -0.05 -0.06 -0.04 2.99 2.87 2wxbB1 LYS 217 HE3 0.02 0.08 -0.05 -0.04 2.99 3.00 2wxbB1 VAL 218 H 0.00 0.74 0.00 -0.55 8.24 8.43 2wxbB1 VAL 218 HA 0.00 0.05 0.42 -0.75 4.13 3.84 2wxbB1 VAL 218 HB -0.00 0.07 0.05 -0.04 2.12 2.19 2wxbB1 VAL 218 HG13 -0.00 0.01 -0.18 -0.04 0.97 0.75 2wxbB1 VAL 218 HG23 -0.00 0.01 -0.04 -0.04 0.95 0.87 2wxbB1 ASN 219 H 0.00 0.62 -0.16 -0.55 8.53 8.45 2wxbB1 ASN 219 HA 0.00 -0.00 0.36 -0.75 4.76 4.36 2wxbB1 ASN 219 HB2 0.00 0.09 0.13 -0.04 2.88 3.06 2wxbB1 ASN 219 HB3 0.00 -0.05 -0.06 -0.04 2.79 2.65 2wxbB1 ASN 219 HD21 0.00 -0.03 -0.06 -0.04 7.03 6.90 2wxbB1 ASN 219 HD22 0.00 -0.07 -0.17 -0.04 7.74 7.46 2wxbB1 ALA 220 H 0.00 0.40 -0.39 -0.55 8.40 7.86 2wxbB1 ALA 220 HA 0.00 -0.01 0.42 -0.75 4.34 4.01 2wxbB1 ALA 220 HB3 0.01 0.02 0.09 -0.04 1.41 1.49 2wxbB1 ALA 221 H 0.00 0.55 -0.01 -0.55 8.40 8.40 2wxbB1 ALA 221 HA 0.00 0.03 0.41 -0.75 4.34 4.02 2wxbB1 ALA 221 HB3 0.00 0.02 0.09 -0.04 1.41 1.49 2wxbB1 LEU 222 H 0.00 0.72 -0.11 -0.55 8.37 8.43 2wxbB1 LEU 222 HA -0.00 -0.01 0.34 -0.75 4.35 3.93 2wxbB1 LEU 222 HB2 -0.00 0.11 0.13 -0.04 1.64 1.84 2wxbB1 LEU 222 HB3 -0.00 -0.02 -0.12 -0.04 1.64 1.46 2wxbB1 LEU 222 HG -0.00 -0.02 0.07 -0.04 1.64 1.64 2wxbB1 LEU 222 HD13 -0.00 0.07 -0.04 -0.04 0.93 0.92 2wxbB1 LEU 222 HD23 -0.00 -0.03 -0.26 -0.04 0.89 0.56 2wxbB1 ASP 223 H -0.00 0.64 -0.06 -0.55 8.40 8.43 2wxbB1 ASP 223 HA -0.00 0.01 0.51 -0.75 4.63 4.39 2wxbB1 ASP 223 HB2 -0.00 0.10 0.14 -0.04 2.71 2.91 2wxbB1 ASP 223 HB3 -0.00 -0.04 0.00 -0.04 2.70 2.62 2wxbB1 ALA 224 H -0.00 0.43 -0.34 -0.55 8.40 7.95 2wxbB1 ALA 224 HA -0.00 -0.01 0.39 -0.75 4.34 3.97 2wxbB1 ALA 224 HB3 -0.00 0.04 0.10 -0.04 1.41 1.50 2wxbB1 ALA 225 H -0.00 0.61 0.04 -0.55 8.40 8.50 2wxbB1 ALA 225 HA -0.00 0.24 0.41 -0.75 4.34 4.23 2wxbB1 ALA 225 HB3 -0.00 -0.03 -0.06 -0.04 1.41 1.27 2wxbB1 ARG 226 H -0.00 0.50 -0.18 -0.55 8.46 8.22 2wxbB1 ARG 226 HA -0.00 -0.02 0.53 -0.75 4.34 4.10 2wxbB1 ARG 226 HB2 -0.00 0.10 0.18 -0.04 1.90 2.13 2wxbB1 ARG 226 HB3 -0.00 -0.01 -0.01 -0.04 1.80 1.74 2wxbB1 ARG 226 HG2 -0.00 -0.03 0.04 -0.04 1.67 1.63 2wxbB1 ARG 226 HG3 -0.00 -0.06 0.04 -0.04 1.67 1.60 2wxbB1 ARG 226 HD2 -0.00 0.05 -0.08 -0.04 3.22 3.15 2wxbB1 ARG 226 HD3 -0.00 0.01 -0.02 -0.04 3.22 3.16 2wxbB1 THR 227 H -0.00 0.53 -0.12 -0.55 8.28 8.13 2wxbB1 THR 227 HA -0.00 -0.01 0.43 -0.75 4.39 4.05 2wxbB1 THR 227 HB -0.01 0.08 0.15 -0.04 4.32 4.50 2wxbB1 THR 227 HG23 -0.01 -0.02 -0.07 -0.04 1.22 1.08 2wxbB1 LEU 228 H -0.00 0.59 -0.05 -0.55 8.37 8.36 2wxbB1 LEU 228 HA -0.01 0.07 0.34 -0.75 4.35 4.00 2wxbB1 LEU 228 HB2 -0.00 0.03 0.09 -0.04 1.64 1.72 2wxbB1 LEU 228 HB3 -0.00 0.01 -0.02 -0.04 1.64 1.59 2wxbB1 LEU 228 HG -0.01 0.02 0.05 -0.04 1.64 1.66 2wxbB1 LEU 228 HD13 -0.01 0.00 -0.09 -0.04 0.93 0.79 2wxbB1 LEU 228 HD23 -0.01 0.03 -0.12 -0.04 0.89 0.76 2wxbB1 GLY 229 H -0.00 0.42 -0.24 -0.55 8.43 8.06 2wxbB1 GLY 229 HA2 -0.00 -0.07 0.34 -0.51 4.01 3.77 2wxbB1 GLY 229 HA3 -0.00 0.05 0.59 -0.51 4.01 4.14 2wxbB1 ARG 230 H -0.00 0.16 -0.17 -0.55 8.46 7.90 2wxbB1 ARG 230 HA 0.00 0.13 0.81 -0.75 4.34 4.53 2wxbB1 ARG 230 HB2 -0.00 -0.01 -0.10 -0.04 1.90 1.75 2wxbB1 ARG 230 HB3 0.00 0.04 0.02 -0.04 1.80 1.82 2wxbB1 ARG 230 HG2 0.00 -0.04 -0.04 -0.04 1.67 1.56 2wxbB1 ARG 230 HG3 0.00 0.06 -0.49 -0.04 1.67 1.20 2wxbB1 ARG 230 HD2 -0.00 0.01 -0.12 -0.04 3.22 3.07 2wxbB1 ARG 230 HD3 -0.00 -0.01 -0.14 -0.04 3.22 3.02 2wxbB1 PRO 231 HA 0.00 0.20 0.49 -0.51 4.44 4.62 2wxbB1 PRO 231 HB2 0.00 0.05 -0.08 -0.04 2.28 2.21 2wxbB1 PRO 231 HB3 0.00 -0.06 -0.05 -0.04 2.02 1.87 2wxbB1 PRO 231 HG2 0.01 0.09 0.06 -0.04 2.03 2.14 2wxbB1 PRO 231 HG3 0.00 -0.07 0.07 -0.04 2.03 1.99 2wxbB1 PRO 231 HD2 0.00 0.17 0.19 -0.04 3.68 4.00 2wxbB1 PRO 231 HD3 0.00 0.13 0.21 -0.04 3.65 3.95 2wxbB1 VAL 232 H 0.00 0.49 0.30 -0.55 8.24 8.48 2wxbB1 VAL 232 HA -0.00 0.31 0.97 -0.75 4.13 4.65 2wxbB1 VAL 232 HB -0.00 -0.04 0.20 -0.04 2.12 2.24 2wxbB1 VAL 232 HG13 0.00 -0.02 -0.14 -0.04 0.97 0.77 2wxbB1 VAL 232 HG23 -0.00 0.03 -0.21 -0.04 0.95 0.73 2wxbB1 ASP 233 H 0.01 0.50 0.30 -0.55 8.40 8.66 2wxbB1 ASP 233 HA 0.00 0.15 0.91 -0.75 4.63 4.93 2wxbB1 ASP 233 HB2 0.02 0.02 0.09 -0.04 2.71 2.80 2wxbB1 ASP 233 HB3 0.01 -0.04 -0.16 -0.04 2.70 2.47 2wxbB1 ILE 234 H 0.00 0.75 0.38 -0.55 8.25 8.83 2wxbB1 ILE 234 HA 0.01 0.27 0.91 -0.75 4.18 4.62 2wxbB1 ILE 234 HB -0.00 0.06 0.24 -0.04 1.89 2.15 2wxbB1 ILE 234 HG12 0.01 0.03 0.04 -0.04 1.49 1.52 2wxbB1 ILE 234 HG13 0.00 0.06 -0.00 -0.04 1.21 1.22 2wxbB1 ILE 234 HG23 0.00 -0.03 -0.13 -0.04 0.93 0.73 2wxbB1 ILE 234 HD13 0.00 0.03 -0.21 -0.04 0.88 0.66 2wxbB1 ALA 235 H 0.02 0.56 0.24 -0.55 8.40 8.67 2wxbB1 ALA 235 HA -0.02 0.05 0.48 -0.75 4.34 4.09 2wxbB1 ALA 235 HB3 -0.00 0.04 -0.13 -0.04 1.41 1.28 2wxbB1 SER 236 H -0.06 0.20 0.13 -0.55 8.46 8.19 2wxbB1 SER 236 HA -0.17 0.33 0.84 -0.75 4.49 4.73 2wxbB1 SER 236 HB2 -0.19 0.22 0.22 -0.04 3.95 4.15 2wxbB1 SER 236 HB3 -0.12 0.10 0.17 -0.04 3.93 4.03 2wxbB1 TRP 237 H -0.40 0.08 0.13 -0.55 7.97 7.23 2wxbB1 TRP 237 HA -0.02 0.25 0.66 -0.75 4.62 4.76 2wxbB1 TRP 237 HB2 -0.04 0.02 0.05 -0.04 3.23 3.22 2wxbB1 TRP 237 HB3 -0.02 0.06 0.02 -0.04 3.23 3.25 2wxbB1 TRP 237 HD1 -0.01 0.08 -0.23 -0.04 7.22 7.01 2wxbB1 TRP 237 HE1 -0.01 -0.15 -0.04 -0.04 10.20 9.95 2wxbB1 TRP 237 HE3 -0.05 0.07 -0.42 -0.04 7.59 7.15 2wxbB1 TRP 237 HZ2 -0.02 -0.07 -0.06 -0.04 7.44 7.25 2wxbB1 TRP 237 HZ3 -0.05 -0.01 -0.07 -0.04 7.13 6.96 2wxbB1 TRP 237 HH2 -0.03 0.04 -0.08 -0.04 7.19 7.08 2wxbB1 ARG 238 H -0.56 -0.02 -0.14 -0.55 8.46 7.19 2wxbB1 ARG 238 HA -0.03 0.07 0.62 -0.75 4.34 4.24 2wxbB1 ARG 238 HB2 -0.37 0.06 -0.02 -0.04 1.90 1.54 2wxbB1 ARG 238 HB3 -0.33 -0.01 0.05 -0.04 1.80 1.47 2wxbB1 ARG 238 HG2 -0.74 0.01 -0.02 -0.04 1.67 0.88 2wxbB1 ARG 238 HG3 -1.61 -0.12 0.01 -0.04 1.67 -0.10 2wxbB1 ARG 238 HD2 -0.48 0.05 -0.01 -0.04 3.22 2.75 2wxbB1 ARG 238 HD3 -0.35 0.04 -0.01 -0.04 3.22 2.87 2wxbB1 HIS 239 H -0.18 0.08 0.10 -0.55 8.41 7.86 2wxbB1 HIS 239 HA -0.02 -0.01 0.36 -0.75 4.63 4.21 2wxbB1 HIS 239 HB2 -0.07 0.21 0.09 -0.04 3.26 3.45 2wxbB1 HIS 239 HB3 -0.05 -0.04 0.24 -0.04 3.20 3.31 2wxbB1 HIS 239 HD2 -0.02 -0.01 0.06 -0.04 6.97 6.95 2wxbB1 HIS 239 HE1 -0.04 0.02 -0.01 -0.04 7.75 7.67 2wxbB1 ALA 240 H 0.06 0.08 -0.03 -0.55 8.40 7.96 2wxbB1 ALA 240 HA 0.01 0.18 0.28 -0.75 4.34 4.05 2wxbB1 ALA 240 HB3 0.04 0.06 -0.03 -0.04 1.41 1.44 2wxbB1 GLU 241 H 0.05 -0.04 -0.37 -0.55 8.60 7.69 2wxbB1 GLU 241 HA 0.01 0.10 0.47 -0.75 4.29 4.11 2wxbB1 GLU 241 HB2 0.03 -0.04 -0.01 -0.04 2.09 2.03 2wxbB1 GLU 241 HB3 -0.00 0.07 -0.06 -0.04 1.99 1.96 2wxbB1 GLU 241 HG2 0.06 -0.09 0.03 -0.04 2.34 2.30 2wxbB1 GLU 241 HG3 0.06 0.00 0.01 -0.04 2.34 2.38 2wxbB1 GLN 242 H -0.02 0.39 -0.28 -0.55 8.47 8.01 2wxbB1 GLN 242 HA -0.07 0.07 0.31 -0.75 4.36 3.92 2wxbB1 GLN 242 HB2 -0.06 0.17 0.02 -0.04 2.15 2.24 2wxbB1 GLN 242 HB3 -0.08 -0.04 0.08 -0.04 2.02 1.95 2wxbB1 GLN 242 HG2 -0.08 0.00 -0.00 -0.04 2.40 2.28 2wxbB1 GLN 242 HG3 -0.07 -0.13 -0.01 -0.04 2.39 2.14 2wxbB1 GLN 242 HE21 -0.07 0.01 0.06 -0.04 6.97 6.93 2wxbB1 GLN 242 HE22 -0.07 -0.01 0.04 -0.04 7.69 7.61 2wxbB1 LEU 243 H -0.15 0.44 -0.50 -0.55 8.37 7.62 2wxbB1 LEU 243 HA -0.45 0.01 0.24 -0.75 4.35 3.39 2wxbB1 LEU 243 HB2 -0.24 0.22 0.14 -0.04 1.64 1.72 2wxbB1 LEU 243 HB3 -0.88 -0.01 -0.06 -0.04 1.64 0.65 2wxbB1 LEU 243 HG -0.10 -0.00 -0.05 -0.04 1.64 1.44 2wxbB1 LEU 243 HD13 0.04 -0.01 0.00 -0.04 0.93 0.92 2wxbB1 LEU 243 HD23 -0.09 -0.00 -0.08 -0.04 0.89 0.67 2wxbB1 PRO 244 HA -0.07 0.10 0.44 -0.51 4.44 4.40 2wxbB1 PRO 244 HB2 0.02 0.00 -0.01 -0.04 2.28 2.26 2wxbB1 PRO 244 HB3 0.14 0.09 -0.00 -0.04 2.02 2.20 2wxbB1 PRO 244 HG2 0.01 0.05 0.07 -0.04 2.03 2.11 2wxbB1 PRO 244 HG3 0.04 0.10 0.09 -0.04 2.03 2.22 2wxbB1 PRO 244 HD2 -0.11 0.31 -0.01 -0.04 3.68 3.84 2wxbB1 PRO 244 HD3 -0.16 0.11 0.13 -0.04 3.65 3.69 2wxbB1 ALA 245 H -0.09 0.18 -0.30 -0.55 8.40 7.64 2wxbB1 ALA 245 HA 0.02 0.08 0.38 -0.75 4.34 4.08 2wxbB1 ALA 245 HB3 -0.03 0.03 0.03 -0.04 1.41 1.39 2wxbB1 LEU 246 H -0.18 0.55 -0.10 -0.55 8.37 8.09 2wxbB1 LEU 246 HA -0.05 0.25 0.47 -0.75 4.35 4.27 2wxbB1 LEU 246 HB2 -0.13 -0.07 0.05 -0.04 1.64 1.44 2wxbB1 LEU 246 HB3 -0.37 0.14 0.16 -0.04 1.64 1.52 2wxbB1 LEU 246 HG 0.04 0.07 -0.32 -0.04 1.64 1.39 2wxbB1 LEU 246 HD13 -0.01 0.01 -0.03 -0.04 0.93 0.86 2wxbB1 LEU 246 HD23 -0.01 -0.03 -0.16 -0.04 0.89 0.65 2wxbB1 PHE 247 H -0.39 0.66 -0.09 -0.55 8.34 7.97 2wxbB1 PHE 247 HA -0.23 -0.01 0.31 -0.75 4.62 3.93 2wxbB1 PHE 247 HB2 -0.40 0.08 0.08 -0.04 3.15 2.87 2wxbB1 PHE 247 HB3 -1.16 0.01 0.01 -0.04 3.06 1.87 2wxbB1 PHE 247 HD2 -0.19 0.00 -0.15 -0.04 7.28 6.90 2wxbB1 PHE 247 HE2 -0.11 -0.06 -0.22 -0.04 7.38 6.95 2wxbB1 PHE 247 HZ -0.11 -0.08 -0.11 -0.04 7.32 6.99 2wxbB1 ASN 248 H 0.09 0.45 -0.35 -0.55 8.53 8.18 2wxbB1 ASN 248 HA 0.21 0.09 0.45 -0.75 4.76 4.75 2wxbB1 ASN 248 HB2 0.22 0.03 0.07 -0.04 2.88 3.16 2wxbB1 ASN 248 HB3 0.12 -0.05 0.14 -0.04 2.79 2.97 2wxbB1 ASN 248 HD21 0.12 -0.04 0.04 -0.04 7.03 7.10 2wxbB1 ASN 248 HD22 0.11 -0.06 0.01 -0.04 7.74 7.76 2wxbB1 GLY 249 H 0.05 0.40 -0.72 -0.55 8.43 7.61 2wxbB1 GLY 249 HA2 0.04 -0.01 0.19 -0.51 4.01 3.72 2wxbB1 GLY 249 HA3 0.05 0.08 0.46 -0.51 4.01 4.09 2wxbB1 MET 250 H 0.03 0.48 -0.18 -0.55 8.47 8.25 2wxbB1 MET 250 HA 0.01 0.09 0.44 -0.75 4.52 4.30 2wxbB1 MET 250 HB2 -0.01 -0.09 -0.32 -0.04 2.15 1.69 2wxbB1 MET 250 HB3 -0.01 -0.04 -0.14 -0.04 2.03 1.79 2wxbB1 MET 250 HG2 0.03 0.15 -0.07 -0.04 2.63 2.69 2wxbB1 MET 250 HG3 0.01 -0.09 -0.07 -0.04 2.56 2.37 2wxbB1 MET 250 HE3 0.03 0.00 -0.04 -0.04 2.10 2.05 2wxbB1 PRO 251 HA -0.01 0.06 0.48 -0.51 4.44 4.47 2wxbB1 PRO 251 HB2 -0.01 0.05 0.09 -0.04 2.28 2.37 2wxbB1 PRO 251 HB3 -0.00 0.04 0.03 -0.04 2.02 2.05 2wxbB1 PRO 251 HG2 -0.01 -0.03 0.09 -0.04 2.03 2.04 2wxbB1 PRO 251 HG3 -0.00 0.02 0.05 -0.04 2.03 2.06 2wxbB1 PRO 251 HD2 -0.01 0.04 0.05 -0.04 3.68 3.73 2wxbB1 PRO 251 HD3 0.00 0.22 0.20 -0.04 3.65 4.04 2wxbB1 MET 252 H -0.03 0.37 0.08 -0.55 8.47 8.35 2wxbB1 MET 252 HA -0.03 0.11 0.41 -0.75 4.52 4.25 2wxbB1 MET 252 HB2 -0.06 -0.00 -0.03 -0.04 2.15 2.02 2wxbB1 MET 252 HB3 -0.06 -0.06 0.08 -0.04 2.03 1.95 2wxbB1 MET 252 HG2 -0.05 0.22 -0.25 -0.04 2.63 2.51 2wxbB1 MET 252 HG3 -0.07 0.09 -0.03 -0.04 2.56 2.50 2wxbB1 MET 252 HE3 -0.06 -0.02 -0.00 -0.04 2.10 1.98 2wxbB1 GLY 253 H -0.02 0.03 -0.35 -0.55 8.43 7.54 2wxbB1 GLY 253 HA2 -0.03 0.10 0.86 -0.51 4.01 4.43 2wxbB1 GLY 253 HA3 -0.02 0.11 0.50 -0.51 4.01 4.09 2wxbB1 THR 254 H -0.01 0.71 0.29 -0.55 8.28 8.71 2wxbB1 THR 254 HA -0.01 0.36 0.83 -0.75 4.39 4.82 2wxbB1 THR 254 HB -0.01 -0.12 0.12 -0.04 4.32 4.28 2wxbB1 THR 254 HG23 -0.01 -0.01 -0.21 -0.04 1.22 0.95 2wxbB1 ARG 255 H -0.01 0.88 0.24 -0.55 8.46 9.02 2wxbB1 ARG 255 HA -0.00 0.16 0.80 -0.75 4.34 4.54 2wxbB1 ARG 255 HB2 -0.00 0.02 0.06 -0.04 1.90 1.94 2wxbB1 ARG 255 HB3 -0.00 -0.09 0.27 -0.04 1.80 1.94 2wxbB1 ARG 255 HG2 0.00 -0.08 -0.37 -0.04 1.67 1.17 2wxbB1 ARG 255 HG3 0.00 0.03 -0.25 -0.04 1.67 1.41 2wxbB1 ARG 255 HD2 0.00 -0.05 -0.06 -0.04 3.22 3.07 2wxbB1 ARG 255 HD3 0.00 0.00 -0.10 -0.04 3.22 3.08 2wxbB1 ILE 256 H -0.00 0.62 0.32 -0.55 8.25 8.64 2wxbB1 ILE 256 HA -0.00 0.20 0.88 -0.75 4.18 4.50 2wxbB1 ILE 256 HB -0.00 0.05 0.12 -0.04 1.89 2.01 2wxbB1 ILE 256 HG12 -0.00 0.08 0.01 -0.04 1.49 1.54 2wxbB1 ILE 256 HG13 -0.00 -0.08 -0.08 -0.04 1.21 1.01 2wxbB1 ILE 256 HG23 -0.00 0.00 -0.15 -0.04 0.93 0.74 2wxbB1 ILE 256 HD13 -0.00 -0.01 -0.15 -0.04 0.88 0.67 2wxbB1 LEU 257 H -0.00 0.72 0.23 -0.55 8.37 8.78 2wxbB1 LEU 257 HA 0.00 0.08 0.40 -0.75 4.35 4.08 2wxbB1 LEU 257 HB2 -0.00 -0.15 -0.12 -0.04 1.64 1.32 2wxbB1 LEU 257 HB3 0.00 0.09 -0.00 -0.04 1.64 1.68 2wxbB1 LEU 257 HG -0.00 -0.01 -0.10 -0.04 1.64 1.48 2wxbB1 LEU 257 HD13 -0.00 -0.02 -0.17 -0.04 0.93 0.70 2wxbB1 LEU 257 HD23 0.00 0.02 -0.08 -0.04 0.89 0.80 2wxbB1 ALA 258 H 0.00 0.16 -0.08 -0.55 8.40 7.93 2wxbB1 ALA 258 HA -0.00 0.19 0.14 -0.75 4.34 3.91 2wxbB1 ALA 258 HB3 0.00 0.04 -0.15 -0.04 1.41 1.26