============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. TYR 7 0.840 80.109 -37.971 0.131 -99.200 -91.000 TRP 23 1.040 69.634 -23.997 7.229 -99.200 -91.000 TRP6 23 1.020 68.244 -24.176 5.321 -99.200 -91.000 PHE 39 1.000 68.285 -25.017 -15.443 -99.200 -91.000 TYR 54 0.840 62.632 -35.517 10.779 -99.200 -91.000 HIS 57 0.900 62.165 -27.493 3.593 -99.200 -91.000 TYR 65 0.840 73.886 -12.015 -8.059 -99.200 -91.000 PHE 68 1.000 80.553 -19.911 -6.865 -99.200 -91.000 TYR 83 0.840 65.762 -37.874 -5.566 -99.200 -91.000 PHE 89 1.000 74.501 -39.947 -7.092 -99.200 -91.000 TRP 90 1.040 70.178 -34.861 -2.615 -99.200 -91.000 TRP6 90 1.020 69.894 -33.547 -0.670 -99.200 -91.000 PHE 91 1.000 71.625 -33.986 -10.681 -99.200 -91.000 PHE 92 1.000 72.203 -23.802 -6.970 -99.200 -91.000 TYR 95 0.840 68.415 -17.564 -16.324 -99.200 -91.000 PHE 111 1.000 71.519 -31.385 3.699 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bazB1 MET 1 HA -0.07 -0.07 0.19 -0.75 4.52 3.82 2bazB1 MET 1 HB2 -0.15 -0.02 -0.10 -0.04 2.15 1.85 2bazB1 MET 1 HB3 -0.17 -0.01 0.01 -0.04 2.03 1.81 2bazB1 MET 1 HG2 -0.11 -0.01 0.03 -0.04 2.63 2.50 2bazB1 MET 1 HG3 -0.11 -0.01 0.01 -0.04 2.56 2.41 2bazB1 MET 1 HE3 -0.19 0.00 -0.03 -0.04 2.10 1.85 2bazB1 GLN 2 H -0.06 0.14 0.13 -0.55 8.47 8.12 2bazB1 GLN 2 HA -0.04 0.22 0.99 -0.75 4.36 4.78 2bazB1 GLN 2 HB2 -0.03 -0.05 0.01 -0.04 2.15 2.05 2bazB1 GLN 2 HB3 -0.02 0.01 -0.07 -0.04 2.02 1.90 2bazB1 GLN 2 HG2 -0.02 0.08 -0.10 -0.04 2.40 2.32 2bazB1 GLN 2 HG3 -0.03 -0.04 -0.34 -0.04 2.39 1.94 2bazB1 GLN 2 HE21 -0.01 -0.03 -0.04 -0.04 6.97 6.85 2bazB1 GLN 2 HE22 -0.01 0.03 -0.06 -0.04 7.69 7.61 2bazB1 ILE 3 H -0.02 0.26 0.12 -0.55 8.25 8.06 2bazB1 ILE 3 HA -0.02 0.32 0.89 -0.75 4.18 4.62 2bazB1 ILE 3 HB 0.00 -0.02 0.05 -0.04 1.89 1.88 2bazB1 ILE 3 HG12 0.01 0.05 -0.08 -0.04 1.49 1.42 2bazB1 ILE 3 HG13 -0.03 -0.04 -0.37 -0.04 1.21 0.73 2bazB1 ILE 3 HG23 -0.00 -0.00 -0.33 -0.04 0.93 0.55 2bazB1 ILE 3 HD13 0.10 -0.01 -0.12 -0.04 0.88 0.81 2bazB1 LYS 4 H -0.03 0.44 0.17 -0.55 8.42 8.45 2bazB1 LYS 4 HA -0.04 0.11 0.74 -0.75 4.32 4.38 2bazB1 LYS 4 HB2 -0.04 -0.03 0.18 -0.04 1.87 1.94 2bazB1 LYS 4 HB3 -0.04 0.04 -0.02 -0.04 1.79 1.72 2bazB1 LYS 4 HG2 -0.02 0.01 -0.05 -0.04 1.46 1.36 2bazB1 LYS 4 HG3 -0.02 0.03 -0.05 -0.04 1.46 1.37 2bazB1 LYS 4 HD2 -0.02 0.01 -0.01 -0.04 1.69 1.62 2bazB1 LYS 4 HD3 -0.02 0.00 -0.03 -0.04 1.68 1.59 2bazB1 LYS 4 HE2 -0.01 -0.00 -0.04 -0.04 2.99 2.89 2bazB1 LYS 4 HE3 -0.01 0.01 -0.04 -0.04 2.99 2.90 2bazB1 ILE 5 H -0.06 0.21 0.19 -0.55 8.25 8.03 2bazB1 ILE 5 HA -0.23 0.31 1.21 -0.75 4.18 4.72 2bazB1 ILE 5 HB -0.20 -0.01 -0.14 -0.04 1.89 1.50 2bazB1 ILE 5 HG12 -0.85 -0.02 -0.35 -0.04 1.49 0.23 2bazB1 ILE 5 HG13 -0.53 0.08 0.03 -0.04 1.21 0.75 2bazB1 ILE 5 HG23 -0.03 -0.00 0.03 -0.04 0.93 0.88 2bazB1 ILE 5 HD13 -0.43 -0.02 -0.07 -0.04 0.88 0.32 2bazB1 LYS 6 H -0.31 0.79 0.37 -0.55 8.42 8.71 2bazB1 LYS 6 HA -0.05 0.10 0.85 -0.75 4.32 4.46 2bazB1 LYS 6 HB2 -0.11 -0.02 -0.09 -0.04 1.87 1.61 2bazB1 LYS 6 HB3 -0.23 0.02 0.04 -0.04 1.79 1.57 2bazB1 LYS 6 HG2 0.07 0.06 -0.37 -0.04 1.46 1.18 2bazB1 LYS 6 HG3 0.02 -0.02 -0.00 -0.04 1.46 1.42 2bazB1 LYS 6 HD2 -0.08 -0.07 -0.05 -0.04 1.69 1.45 2bazB1 LYS 6 HD3 -0.27 -0.01 -0.10 -0.04 1.68 1.26 2bazB1 LYS 6 HE2 0.02 0.18 0.08 -0.04 2.99 3.23 2bazB1 LYS 6 HE3 0.29 -0.02 -0.08 -0.04 2.99 3.14 2bazB1 TYR 7 H 0.17 0.16 0.13 -0.55 8.29 8.19 2bazB1 TYR 7 HA 0.06 0.32 1.02 -0.75 4.56 5.21 2bazB1 TYR 7 HB2 0.00 -0.03 0.03 -0.04 3.06 3.03 2bazB1 TYR 7 HB3 -0.00 0.02 0.07 -0.04 2.98 3.02 2bazB1 TYR 7 HD2 -0.03 0.02 -0.06 -0.04 7.15 7.04 2bazB1 TYR 7 HE2 -0.04 0.04 -0.05 -0.04 6.85 6.77 2bazB1 LEU 8 H 0.12 0.55 0.26 -0.55 8.37 8.75 2bazB1 LEU 8 HA -0.13 0.06 0.34 -0.75 4.35 3.86 2bazB1 LEU 8 HB2 -0.42 -0.08 0.13 -0.04 1.64 1.24 2bazB1 LEU 8 HB3 -0.11 -0.05 0.20 -0.04 1.64 1.64 2bazB1 LEU 8 HG -0.18 0.01 -0.19 -0.04 1.64 1.24 2bazB1 LEU 8 HD13 -0.67 0.00 0.01 -0.04 0.93 0.23 2bazB1 LEU 8 HD23 -0.20 -0.01 -0.01 -0.04 0.89 0.63 2bazB1 ASP 9 H 0.03 0.17 0.05 -0.55 8.40 8.10 2bazB1 ASP 9 HA 0.02 0.23 0.65 -0.75 4.63 4.78 2bazB1 ASP 9 HB2 -0.01 -0.06 0.15 -0.04 2.71 2.75 2bazB1 ASP 9 HB3 -0.03 0.14 -0.12 -0.04 2.70 2.65 2bazB1 GLU 10 H -0.01 0.18 0.13 -0.55 8.60 8.36 2bazB1 GLU 10 HA -0.04 0.16 0.42 -0.75 4.29 4.08 2bazB1 GLU 10 HB2 -0.01 -0.03 0.15 -0.04 2.09 2.16 2bazB1 GLU 10 HB3 -0.02 0.04 0.01 -0.04 1.99 1.97 2bazB1 GLU 10 HG2 -0.02 0.00 0.05 -0.04 2.34 2.33 2bazB1 GLU 10 HG3 -0.03 0.04 0.10 -0.04 2.34 2.40 2bazB1 THR 11 H -0.03 -0.02 -0.42 -0.55 8.28 7.27 2bazB1 THR 11 HA -0.04 0.22 0.71 -0.75 4.39 4.52 2bazB1 THR 11 HB -0.03 0.02 0.07 -0.04 4.32 4.35 2bazB1 THR 11 HG23 -0.02 -0.01 -0.05 -0.04 1.22 1.09 2bazB1 GLN 12 H -0.04 0.22 -0.23 -0.55 8.47 7.88 2bazB1 GLN 12 HA -0.02 0.04 0.41 -0.75 4.36 4.03 2bazB1 GLN 12 HB2 0.02 0.04 0.03 -0.04 2.15 2.20 2bazB1 GLN 12 HB3 0.11 0.09 -0.01 -0.04 2.02 2.18 2bazB1 GLN 12 HG2 0.01 -0.08 0.11 -0.04 2.40 2.40 2bazB1 GLN 12 HG3 0.10 -0.09 0.19 -0.04 2.39 2.55 2bazB1 GLN 12 HE21 -0.04 0.35 0.13 -0.04 6.97 7.36 2bazB1 GLN 12 HE22 -0.04 -0.14 0.00 -0.04 7.69 7.48 2bazB1 THR 13 H -0.02 0.10 0.09 -0.55 8.28 7.90 2bazB1 THR 13 HA -0.08 0.08 0.51 -0.75 4.39 4.14 2bazB1 THR 13 HB -0.00 -0.05 0.08 -0.04 4.32 4.30 2bazB1 THR 13 HG23 -0.02 0.03 -0.15 -0.04 1.22 1.05 2bazB1 ARG 14 H -0.17 0.13 0.11 -0.55 8.46 7.98 2bazB1 ARG 14 HA -0.38 0.00 0.36 -0.75 4.34 3.57 2bazB1 ARG 14 HB2 -0.14 -0.05 0.11 -0.04 1.90 1.79 2bazB1 ARG 14 HB3 -0.06 0.11 -0.08 -0.04 1.80 1.74 2bazB1 ARG 14 HG2 -0.20 -0.02 0.01 -0.04 1.67 1.43 2bazB1 ARG 14 HG3 -0.46 -0.01 0.01 -0.04 1.67 1.17 2bazB1 ARG 14 HD2 -0.76 0.01 -0.14 -0.04 3.22 2.29 2bazB1 ARG 14 HD3 -0.31 0.01 0.04 -0.04 3.22 2.92 2bazB1 ILE 15 H 0.32 0.08 0.15 -0.55 8.25 8.24 2bazB1 ILE 15 HA 0.08 0.07 0.35 -0.75 4.18 3.93 2bazB1 ILE 15 HB 0.11 0.23 0.16 -0.04 1.89 2.34 2bazB1 ILE 15 HG12 0.06 -0.45 -0.04 -0.04 1.49 1.02 2bazB1 ILE 15 HG13 0.11 0.08 -0.00 -0.04 1.21 1.36 2bazB1 ILE 15 HG23 0.13 0.01 0.09 -0.04 0.93 1.12 2bazB1 ILE 15 HD13 0.08 0.06 -0.01 -0.04 0.88 0.97 2bazB1 ASN 16 H 0.04 0.14 0.14 -0.55 8.53 8.31 2bazB1 ASN 16 HA 0.02 0.19 0.69 -0.75 4.76 4.91 2bazB1 ASN 16 HB2 0.01 -0.01 0.18 -0.04 2.88 3.02 2bazB1 ASN 16 HB3 0.01 0.06 0.12 -0.04 2.79 2.94 2bazB1 ASN 16 HD21 0.03 -0.02 0.01 -0.04 7.03 7.00 2bazB1 ASN 16 HD22 0.03 0.03 0.07 -0.04 7.74 7.82 2bazB1 LYS 17 H 0.05 -0.03 -0.88 -0.55 8.42 7.00 2bazB1 MET 18 H 0.01 0.32 0.57 -0.55 8.47 8.82 2bazB1 MET 18 HA -0.01 0.11 0.93 -0.75 4.52 4.80 2bazB1 GLU 19 H -0.01 0.07 0.04 -0.55 8.60 8.16 2bazB1 GLN 20 H -0.01 0.08 0.15 -0.55 8.47 8.15 2bazB1 GLN 20 HA -0.02 0.04 0.40 -0.75 4.36 4.02 2bazB1 GLY 21 H -0.03 0.15 0.14 -0.55 8.43 8.14 2bazB1 GLY 21 HA2 -0.01 -0.03 0.39 -0.51 4.01 3.84 2bazB1 GLY 21 HA3 0.02 0.14 0.80 -0.51 4.01 4.45 2bazB1 ASP 22 H 0.03 0.30 -0.34 -0.55 8.40 7.84 2bazB1 ASP 22 HA 0.16 -0.07 0.35 -0.75 4.63 4.32 2bazB1 ASP 22 HB2 0.04 0.12 -0.01 -0.04 2.71 2.82 2bazB1 ASP 22 HB3 0.09 -0.00 0.06 -0.04 2.70 2.80 2bazB1 TRP 23 H 0.45 -0.01 0.16 -0.55 7.97 8.03 2bazB1 TRP 23 HA -0.12 0.17 0.55 -0.75 4.62 4.46 2bazB1 TRP 23 HB2 -0.00 -0.09 0.05 -0.04 3.23 3.15 2bazB1 TRP 23 HB3 -0.01 -0.03 -0.07 -0.04 3.23 3.09 2bazB1 TRP 23 HD1 -0.00 -0.02 0.05 -0.04 7.22 7.20 2bazB1 TRP 23 HE1 0.03 -0.00 -0.03 -0.04 10.20 10.16 2bazB1 TRP 23 HE3 0.12 -0.04 -0.49 -0.04 7.59 7.14 2bazB1 TRP 23 HZ2 0.09 -0.01 -0.07 -0.04 7.44 7.41 2bazB1 TRP 23 HZ3 0.18 0.01 -0.15 -0.04 7.13 7.14 2bazB1 TRP 23 HH2 0.16 -0.02 -0.12 -0.04 7.19 7.17 2bazB1 ILE 24 H -0.26 0.75 0.40 -0.55 8.25 8.59 2bazB1 ILE 24 HA -0.00 0.15 0.88 -0.75 4.18 4.46 2bazB1 ILE 24 HB -0.80 -0.04 0.09 -0.04 1.89 1.10 2bazB1 ILE 24 HG12 -0.13 -0.02 -0.19 -0.04 1.49 1.11 2bazB1 ILE 24 HG13 -0.30 0.12 -0.17 -0.04 1.21 0.82 2bazB1 ILE 24 HG23 0.05 0.01 -0.08 -0.04 0.93 0.87 2bazB1 ILE 24 HD13 -0.35 -0.01 -0.07 -0.04 0.88 0.41 2bazB1 ASP 25 H 0.08 0.13 0.15 -0.55 8.40 8.21 2bazB1 ASP 25 HA 0.16 0.21 0.77 -0.75 4.63 5.02 2bazB1 ASP 25 HB2 0.07 -0.05 0.10 -0.04 2.71 2.79 2bazB1 ASP 25 HB3 0.08 0.03 0.03 -0.04 2.70 2.79 2bazB1 LEU 26 H 0.15 0.65 0.35 -0.55 8.37 8.97 2bazB1 LEU 26 HA 0.10 0.16 0.81 -0.75 4.35 4.66 2bazB1 LEU 26 HB2 0.18 -0.09 -0.11 -0.04 1.64 1.58 2bazB1 LEU 26 HB3 0.10 0.04 -0.04 -0.04 1.64 1.70 2bazB1 LEU 26 HG 0.42 0.05 -0.31 -0.04 1.64 1.76 2bazB1 LEU 26 HD13 0.33 -0.01 -0.21 -0.04 0.93 0.99 2bazB1 LEU 26 HD23 0.06 0.05 -0.15 -0.04 0.89 0.80 2bazB1 ARG 27 H 0.03 0.26 0.12 -0.55 8.46 8.32 2bazB1 ARG 27 HA -0.03 0.21 0.99 -0.75 4.34 4.76 2bazB1 ARG 27 HB2 0.01 0.02 -0.09 -0.04 1.90 1.80 2bazB1 ARG 27 HB3 -0.01 -0.07 -0.34 -0.04 1.80 1.34 2bazB1 ARG 27 HG2 0.02 0.10 -0.40 -0.04 1.67 1.34 2bazB1 ARG 27 HG3 0.04 -0.18 -0.61 -0.04 1.67 0.88 2bazB1 ARG 27 HD2 0.04 0.07 -0.12 -0.04 3.22 3.16 2bazB1 ARG 27 HD3 0.01 0.02 -0.06 -0.04 3.22 3.15 2bazB1 ALA 28 H -0.09 0.48 0.16 -0.55 8.40 8.40 2bazB1 ALA 28 HA -0.05 0.21 0.50 -0.75 4.34 4.24 2bazB1 ALA 28 HB3 -0.11 0.04 0.03 -0.04 1.41 1.32 2bazB1 ALA 29 H -0.04 0.73 0.24 -0.55 8.40 8.78 2bazB1 ALA 29 HA -0.03 0.09 0.43 -0.75 4.34 4.07 2bazB1 ALA 29 HB3 -0.08 -0.02 -0.14 -0.04 1.41 1.13 2bazB1 GLU 30 H -0.04 0.25 -0.23 -0.55 8.60 8.03 2bazB1 GLU 30 HA -0.03 0.07 0.49 -0.75 4.29 4.07 2bazB1 GLU 30 HB2 -0.02 -0.03 0.12 -0.04 2.09 2.12 2bazB1 GLU 30 HB3 -0.03 0.05 -0.31 -0.04 1.99 1.66 2bazB1 GLU 30 HG2 -0.02 -0.11 -0.13 -0.04 2.34 2.04 2bazB1 GLU 30 HG3 -0.02 0.36 -0.29 -0.04 2.34 2.36 2bazB1 ASP 31 H -0.02 0.10 0.14 -0.55 8.40 8.07 2bazB1 ASP 31 HA -0.04 0.16 0.54 -0.75 4.63 4.54 2bazB1 ASP 31 HB2 -0.02 -0.02 0.14 -0.04 2.71 2.76 2bazB1 ASP 31 HB3 -0.02 0.06 0.01 -0.04 2.70 2.71 2bazB1 VAL 32 H -0.05 0.70 0.35 -0.55 8.24 8.69 2bazB1 VAL 32 HA -0.02 0.12 0.78 -0.75 4.13 4.25 2bazB1 VAL 32 HB -0.06 -0.06 0.02 -0.04 2.12 1.99 2bazB1 VAL 32 HG13 -0.03 -0.01 -0.25 -0.04 0.97 0.64 2bazB1 VAL 32 HG23 -0.02 0.03 -0.26 -0.04 0.95 0.66 2bazB1 ALA 33 H -0.02 0.23 0.17 -0.55 8.40 8.23 2bazB1 ALA 33 HA -0.01 0.24 1.08 -0.75 4.34 4.89 2bazB1 ALA 33 HB3 -0.01 -0.00 0.05 -0.04 1.41 1.41 2bazB1 ILE 34 H -0.02 0.71 0.27 -0.55 8.25 8.66 2bazB1 ILE 34 HA -0.03 0.15 0.93 -0.75 4.18 4.48 2bazB1 ILE 34 HB -0.03 0.01 0.00 -0.04 1.89 1.83 2bazB1 ILE 34 HG12 -0.05 0.09 -0.35 -0.04 1.49 1.14 2bazB1 ILE 34 HG13 -0.03 -0.12 -0.57 -0.04 1.21 0.45 2bazB1 ILE 34 HG23 -0.07 0.06 -0.19 -0.04 0.93 0.69 2bazB1 ILE 34 HD13 -0.03 0.01 -0.20 -0.04 0.88 0.62 2bazB1 LYS 35 H -0.03 0.14 0.08 -0.55 8.42 8.06 2bazB1 LYS 35 HA -0.02 0.01 0.60 -0.75 4.32 4.16 2bazB1 LYS 35 HB2 -0.02 0.04 0.03 -0.04 1.87 1.87 2bazB1 LYS 35 HB3 -0.01 0.03 0.05 -0.04 1.79 1.81 2bazB1 LYS 36 H -0.02 0.02 0.03 -0.55 8.42 7.90 2bazB1 LYS 36 HA -0.06 0.04 0.08 -0.75 4.32 3.63 2bazB1 LYS 36 HB2 -0.01 -0.16 0.07 -0.04 1.87 1.73 2bazB1 LYS 36 HB3 -0.01 -0.01 0.06 -0.04 1.79 1.80 2bazB1 LYS 36 HG2 0.01 0.06 -0.31 -0.04 1.46 1.18 2bazB1 LYS 36 HG3 0.01 0.12 -0.33 -0.04 1.46 1.22 2bazB1 LYS 36 HD2 0.02 -0.04 0.03 -0.04 1.69 1.65 2bazB1 LYS 36 HD3 0.01 -0.03 -0.03 -0.04 1.68 1.59 2bazB1 LYS 36 HE2 0.03 -0.03 -0.00 -0.04 2.99 2.94 2bazB1 LYS 36 HE3 0.04 -0.00 -0.05 -0.04 2.99 2.93 2bazB1 ASP 37 H -0.17 0.57 0.24 -0.55 8.40 8.50 2bazB1 ASP 37 HA -0.33 0.05 0.37 -0.75 4.63 3.96 2bazB1 ASP 37 HB2 0.02 0.19 0.04 -0.04 2.71 2.91 2bazB1 ASP 37 HB3 0.12 -0.06 0.21 -0.04 2.70 2.93 2bazB1 GLU 38 H -0.32 0.31 0.04 -0.55 8.60 8.09 2bazB1 GLU 38 HA -0.00 0.13 0.91 -0.75 4.29 4.57 2bazB1 GLU 38 HB2 -0.06 0.10 0.02 -0.04 2.09 2.11 2bazB1 GLU 38 HB3 0.00 -0.02 0.12 -0.04 1.99 2.06 2bazB1 GLU 38 HG2 0.01 0.06 -0.07 -0.04 2.34 2.30 2bazB1 GLU 38 HG3 -0.03 0.18 -0.51 -0.04 2.34 1.94 2bazB1 PHE 39 H 0.20 0.11 0.19 -0.55 8.34 8.28 2bazB1 PHE 39 HA 0.03 0.34 0.99 -0.75 4.62 5.23 2bazB1 PHE 39 HB2 0.18 -0.00 0.02 -0.04 3.15 3.30 2bazB1 PHE 39 HB3 0.06 -0.02 0.07 -0.04 3.06 3.13 2bazB1 PHE 39 HD2 0.09 0.03 -0.19 -0.04 7.28 7.17 2bazB1 PHE 39 HE2 -0.01 -0.03 -0.19 -0.04 7.38 7.11 2bazB1 PHE 39 HZ -0.02 -0.02 -0.09 -0.04 7.32 7.14 2bazB1 LYS 40 H -1.31 0.37 0.19 -0.55 8.42 7.12 2bazB1 LYS 40 HA -0.28 0.01 0.49 -0.75 4.32 3.79 2bazB1 LYS 40 HB2 -0.11 0.19 -0.17 -0.04 1.87 1.73 2bazB1 LYS 40 HB3 -0.16 -0.03 -0.07 -0.04 1.79 1.49 2bazB1 LYS 40 HG2 -0.06 -0.03 -0.14 -0.04 1.46 1.19 2bazB1 LYS 40 HG3 -0.08 0.01 -0.39 -0.04 1.46 0.95 2bazB1 LYS 40 HD2 -0.02 -0.01 0.01 -0.04 1.69 1.63 2bazB1 LYS 40 HD3 -0.06 -0.07 0.11 -0.04 1.68 1.61 2bazB1 LYS 40 HE2 -0.01 -0.05 0.09 -0.04 2.99 2.97 2bazB1 LYS 40 HE3 -0.04 0.14 0.15 -0.04 2.99 3.20 2bazB1 LEU 41 H -0.22 0.17 0.09 -0.55 8.37 7.87 2bazB1 LEU 41 HA -0.16 0.04 0.59 -0.75 4.35 4.06 2bazB1 LEU 41 HB2 -0.04 0.00 0.15 -0.04 1.64 1.71 2bazB1 LEU 41 HB3 0.02 0.02 -0.08 -0.04 1.64 1.56 2bazB1 LEU 41 HG 0.20 -0.03 -0.05 -0.04 1.64 1.72 2bazB1 LEU 41 HD13 -0.16 0.01 -0.05 -0.04 0.93 0.69 2bazB1 LEU 41 HD23 0.10 -0.01 -0.22 -0.04 0.89 0.73 2bazB1 VAL 42 H 0.12 0.67 0.28 -0.55 8.24 8.75 2bazB1 VAL 42 HA 0.09 0.19 0.65 -0.75 4.13 4.30 2bazB1 VAL 42 HB 0.24 -0.05 0.16 -0.04 2.12 2.43 2bazB1 VAL 42 HG13 -0.00 0.03 -0.14 -0.04 0.97 0.82 2bazB1 VAL 42 HG23 0.06 0.04 -0.05 -0.04 0.95 0.96 2bazB1 PRO 43 HA -0.41 0.15 0.61 -0.51 4.44 4.28 2bazB1 PRO 43 HB2 -0.19 -0.07 0.07 -0.04 2.28 2.05 2bazB1 PRO 43 HB3 0.08 0.09 0.09 -0.04 2.02 2.24 2bazB1 PRO 43 HG2 -0.02 -0.15 0.12 -0.04 2.03 1.94 2bazB1 PRO 43 HG3 0.03 0.09 0.05 -0.04 2.03 2.17 2bazB1 PRO 43 HD2 0.06 0.09 0.24 -0.04 3.68 4.02 2bazB1 PRO 43 HD3 0.17 0.30 0.24 -0.04 3.65 4.32 2bazB1 LEU 44 H -0.24 0.64 0.34 -0.55 8.37 8.57 2bazB1 LEU 44 HA -0.02 0.39 0.82 -0.75 4.35 4.79 2bazB1 LEU 44 HB2 0.08 -0.01 -0.06 -0.04 1.64 1.61 2bazB1 LEU 44 HB3 0.04 -0.04 0.03 -0.04 1.64 1.63 2bazB1 LEU 44 HG 0.15 0.03 -0.30 -0.04 1.64 1.47 2bazB1 LEU 44 HD13 0.34 -0.02 -0.35 -0.04 0.93 0.86 2bazB1 LEU 44 HD23 0.07 -0.00 -0.39 -0.04 0.89 0.52 2bazB1 GLY 45 H -0.19 0.05 0.01 -0.55 8.43 7.75 2bazB1 GLY 45 HA2 -0.21 0.01 0.33 -0.51 4.01 3.63 2bazB1 GLY 45 HA3 -0.06 0.05 0.38 -0.51 4.01 3.87 2bazB1 VAL 46 H 0.01 0.06 -0.12 -0.55 8.24 7.64 2bazB1 VAL 46 HA -0.14 0.40 1.06 -0.75 4.13 4.70 2bazB1 VAL 46 HB -0.62 0.04 0.01 -0.04 2.12 1.52 2bazB1 VAL 46 HG13 -0.28 0.05 -0.17 -0.04 0.97 0.53 2bazB1 VAL 46 HG23 -0.69 -0.03 -0.17 -0.04 0.95 0.02 2bazB1 ALA 47 H -0.40 0.63 0.33 -0.55 8.40 8.42 2bazB1 ALA 47 HA -0.22 0.22 0.70 -0.75 4.34 4.29 2bazB1 ALA 47 HB3 -0.77 -0.00 -0.24 -0.04 1.41 0.35 2bazB1 MET 48 H 0.05 0.34 0.19 -0.55 8.47 8.50 2bazB1 MET 48 HA -0.18 0.33 1.09 -0.75 4.52 5.00 2bazB1 MET 48 HB2 0.02 -0.03 -0.14 -0.04 2.15 1.95 2bazB1 MET 48 HB3 -0.10 0.02 -0.12 -0.04 2.03 1.78 2bazB1 MET 48 HG2 -0.44 0.04 -0.22 -0.04 2.63 1.97 2bazB1 MET 48 HG3 -0.90 -0.12 -0.47 -0.04 2.56 1.03 2bazB1 MET 48 HE3 -0.14 0.00 -0.16 -0.04 2.10 1.77 2bazB1 GLU 49 H -0.05 0.54 0.22 -0.55 8.60 8.77 2bazB1 GLU 49 HA 0.02 0.19 0.88 -0.75 4.29 4.63 2bazB1 GLU 49 HB2 -0.03 0.05 0.05 -0.04 2.09 2.11 2bazB1 GLU 49 HB3 -0.02 -0.15 0.24 -0.04 1.99 2.02 2bazB1 GLU 49 HG2 0.00 0.10 -0.17 -0.04 2.34 2.23 2bazB1 GLU 49 HG3 0.00 0.05 0.05 -0.04 2.34 2.40 2bazB1 LEU 50 H 0.08 0.22 -0.04 -0.55 8.37 8.08 2bazB1 LEU 50 HA 0.05 0.06 0.47 -0.75 4.35 4.18 2bazB1 LEU 50 HB2 0.11 0.01 -0.09 -0.04 1.64 1.63 2bazB1 LEU 50 HB3 0.12 0.01 -0.10 -0.04 1.64 1.63 2bazB1 LEU 50 HG 0.20 0.03 -0.19 -0.04 1.64 1.64 2bazB1 LEU 50 HD13 0.15 -0.03 -0.29 -0.04 0.93 0.72 2bazB1 LEU 50 HD23 0.22 -0.02 -0.20 -0.04 0.89 0.85 2bazB1 PRO 51 HA -0.01 0.03 0.44 -0.51 4.44 4.39 2bazB1 PRO 51 HB2 -0.34 -0.00 -0.05 -0.04 2.28 1.84 2bazB1 PRO 51 HB3 -0.17 0.00 0.10 -0.04 2.02 1.91 2bazB1 PRO 51 HG2 -0.31 0.00 -0.04 -0.04 2.03 1.64 2bazB1 PRO 51 HG3 -0.12 0.27 0.04 -0.04 2.03 2.18 2bazB1 PRO 51 HD2 -0.04 0.03 0.07 -0.04 3.68 3.69 2bazB1 PRO 51 HD3 -0.02 0.11 0.15 -0.04 3.65 3.85 2bazB1 GLU 52 H 0.04 0.08 0.18 -0.55 8.60 8.36 2bazB1 GLU 52 HA 0.07 0.03 0.46 -0.75 4.29 4.10 2bazB1 GLY 53 H 0.07 0.09 0.22 -0.55 8.43 8.26 2bazB1 GLY 53 HA2 0.01 -0.03 0.38 -0.51 4.01 3.86 2bazB1 GLY 53 HA3 0.03 0.11 0.53 -0.51 4.01 4.17 2bazB1 TYR 54 H 0.22 0.40 -0.19 -0.55 8.29 8.17 2bazB1 TYR 54 HA -0.01 0.18 1.08 -0.75 4.56 5.05 2bazB1 TYR 54 HB2 0.01 0.18 -0.08 -0.04 3.06 3.13 2bazB1 TYR 54 HB3 -0.00 -0.03 -0.01 -0.04 2.98 2.89 2bazB1 TYR 54 HD2 -0.02 0.07 -0.41 -0.04 7.15 6.76 2bazB1 TYR 54 HE2 -0.02 -0.01 -0.11 -0.04 6.85 6.67 2bazB1 GLU 55 H 0.06 0.63 0.36 -0.55 8.60 9.11 2bazB1 GLU 55 HA 0.07 0.17 0.85 -0.75 4.29 4.62 2bazB1 GLU 55 HB2 0.05 0.01 -0.02 -0.04 2.09 2.09 2bazB1 GLU 55 HB3 0.03 -0.10 -0.16 -0.04 1.99 1.72 2bazB1 GLU 55 HG2 -0.06 0.15 -0.11 -0.04 2.34 2.27 2bazB1 GLU 55 HG3 -0.00 0.04 -0.41 -0.04 2.34 1.93 2bazB1 ALA 56 H 0.03 0.63 0.34 -0.55 8.40 8.85 2bazB1 ALA 56 HA 0.08 0.31 1.18 -0.75 4.34 5.15 2bazB1 ALA 56 HB3 0.14 -0.03 0.00 -0.04 1.41 1.49 2bazB1 HIS 57 H 0.11 0.60 0.40 -0.55 8.41 8.97 2bazB1 HIS 57 HA 0.05 0.39 1.02 -0.75 4.63 5.34 2bazB1 HIS 57 HB2 -0.01 -0.03 0.09 -0.04 3.26 3.27 2bazB1 HIS 57 HB3 0.22 0.01 -0.01 -0.04 3.20 3.38 2bazB1 HIS 57 HD2 0.00 0.24 -0.48 -0.04 6.97 6.69 2bazB1 HIS 57 HE1 0.04 -0.01 -0.10 -0.04 7.75 7.63 2bazB1 VAL 58 H 0.19 0.49 0.28 -0.55 8.24 8.65 2bazB1 VAL 58 HA 0.53 0.39 1.23 -0.75 4.13 5.54 2bazB1 VAL 58 HB 0.36 -0.00 -0.11 -0.04 2.12 2.33 2bazB1 VAL 58 HG13 0.04 -0.04 0.01 -0.04 0.97 0.93 2bazB1 VAL 58 HG23 0.36 -0.01 -0.21 -0.04 0.95 1.05 2bazB1 VAL 59 H 0.44 0.55 0.37 -0.55 8.24 9.05 2bazB1 VAL 59 HA 0.22 0.22 0.96 -0.75 4.13 4.78 2bazB1 VAL 59 HB 0.08 0.05 0.18 -0.04 2.12 2.39 2bazB1 VAL 59 HG13 0.20 -0.01 -0.16 -0.04 0.97 0.97 2bazB1 VAL 59 HG23 -0.08 0.04 -0.10 -0.04 0.95 0.78 2bazB1 PRO 60 HA 0.20 0.13 0.61 -0.51 4.44 4.87 2bazB1 PRO 60 HB2 0.15 0.06 0.03 -0.04 2.28 2.47 2bazB1 PRO 60 HB3 0.25 0.04 0.16 -0.04 2.02 2.43 2bazB1 PRO 60 HG2 0.20 -0.01 0.16 -0.04 2.03 2.35 2bazB1 PRO 60 HG3 0.44 0.00 0.11 -0.04 2.03 2.54 2bazB1 PRO 60 HD2 0.12 0.10 0.24 -0.04 3.68 4.11 2bazB1 PRO 60 HD3 0.19 0.26 0.34 -0.04 3.65 4.40 2bazB1 ARG 61 H 0.06 0.25 0.07 -0.55 8.46 8.28 2bazB1 ARG 61 HA 0.01 0.16 0.51 -0.75 4.34 4.26 2bazB1 ARG 61 HB2 0.05 -0.01 -0.09 -0.04 1.90 1.81 2bazB1 ARG 61 HB3 0.03 -0.06 0.01 -0.04 1.80 1.73 2bazB1 ARG 61 HG2 0.07 0.05 -0.25 -0.04 1.67 1.50 2bazB1 ARG 61 HG3 0.06 -0.09 -0.38 -0.04 1.67 1.22 2bazB1 ARG 61 HD2 0.07 0.04 -0.15 -0.04 3.22 3.13 2bazB1 ARG 61 HD3 0.07 0.13 -0.32 -0.04 3.22 3.05 2bazB1 SER 62 H -0.02 0.17 0.10 -0.55 8.46 8.17 2bazB1 SER 62 HA -0.00 0.13 0.35 -0.75 4.49 4.22 2bazB1 SER 62 HB2 -0.04 0.05 0.12 -0.04 3.95 4.04 2bazB1 SER 62 HB3 -0.02 -0.03 0.10 -0.04 3.93 3.94 2bazB1 SER 63 H 0.01 0.08 -0.24 -0.55 8.46 7.77 2bazB1 SER 63 HA 0.01 0.17 0.69 -0.75 4.49 4.60 2bazB1 SER 63 HB2 -0.05 0.02 0.14 -0.04 3.95 4.01 2bazB1 SER 63 HB3 -0.02 0.02 0.03 -0.04 3.93 3.92 2bazB1 THR 64 H 0.06 0.51 -0.48 -0.55 8.28 7.82 2bazB1 THR 64 HA 0.10 0.09 0.39 -0.75 4.39 4.22 2bazB1 THR 64 HB 0.15 0.08 0.14 -0.04 4.32 4.65 2bazB1 THR 64 HG23 0.19 0.01 -0.09 -0.04 1.22 1.29 2bazB1 TYR 65 H 0.19 0.22 -0.07 -0.55 8.29 8.08 2bazB1 TYR 65 HA 0.08 0.03 0.47 -0.75 4.56 4.39 2bazB1 TYR 65 HB2 0.07 0.09 0.11 -0.04 3.06 3.28 2bazB1 TYR 65 HB3 0.03 -0.01 0.10 -0.04 2.98 3.05 2bazB1 TYR 65 HD2 0.05 0.04 -0.21 -0.04 7.15 6.99 2bazB1 TYR 65 HE2 0.04 0.01 -0.10 -0.04 6.85 6.76 2bazB1 LYS 66 H 0.08 0.08 -0.20 -0.55 8.42 7.84 2bazB1 LYS 66 HA -0.09 0.06 0.35 -0.75 4.32 3.88 2bazB1 LYS 66 HB2 0.04 -0.02 0.09 -0.04 1.87 1.94 2bazB1 LYS 66 HB3 -0.04 0.01 0.11 -0.04 1.79 1.82 2bazB1 ASN 67 H -0.25 0.48 -0.18 -0.55 8.53 8.03 2bazB1 ASN 67 HA -0.41 0.04 0.50 -0.75 4.76 4.14 2bazB1 ASN 67 HB2 -0.83 0.06 0.18 -0.04 2.88 2.25 2bazB1 ASN 67 HB3 -1.83 -0.04 0.00 -0.04 2.79 0.88 2bazB1 ASN 67 HD21 -0.13 -0.07 0.00 -0.04 7.03 6.79 2bazB1 ASN 67 HD22 -0.21 0.02 -0.02 -0.04 7.74 7.48 2bazB1 PHE 68 H -0.27 0.64 0.05 -0.55 8.34 8.20 2bazB1 PHE 68 HA -0.07 0.24 1.01 -0.75 4.62 5.03 2bazB1 PHE 68 HB2 -0.03 -0.01 0.00 -0.04 3.15 3.08 2bazB1 PHE 68 HB3 -0.03 -0.06 0.03 -0.04 3.06 2.96 2bazB1 PHE 68 HD2 -0.05 0.07 -0.01 -0.04 7.28 7.25 2bazB1 PHE 68 HE2 -0.04 0.08 -0.00 -0.04 7.38 7.38 2bazB1 PHE 68 HZ -0.03 -0.05 -0.03 -0.04 7.32 7.16 2bazB1 GLY 69 H -0.29 0.70 0.10 -0.55 8.43 8.39 2bazB1 GLY 69 HA2 -0.81 0.06 0.35 -0.51 4.01 3.10 2bazB1 GLY 69 HA3 -0.21 0.02 0.32 -0.51 4.01 3.64 2bazB1 VAL 70 H 0.12 0.12 -0.19 -0.55 8.24 7.74 2bazB1 VAL 70 HA 0.19 0.27 1.11 -0.75 4.13 4.95 2bazB1 VAL 70 HB 0.26 -0.04 -0.11 -0.04 2.12 2.19 2bazB1 VAL 70 HG13 0.10 0.06 -0.33 -0.04 0.97 0.76 2bazB1 VAL 70 HG23 0.28 -0.03 -0.23 -0.04 0.95 0.93 2bazB1 ILE 71 H 0.26 0.53 0.33 -0.55 8.25 8.83 2bazB1 ILE 71 HA 0.25 0.15 0.87 -0.75 4.18 4.70 2bazB1 ILE 71 HB 0.12 0.02 0.04 -0.04 1.89 2.03 2bazB1 ILE 71 HG12 0.30 0.16 0.09 -0.04 1.49 2.00 2bazB1 ILE 71 HG13 0.18 -0.09 -0.26 -0.04 1.21 1.00 2bazB1 ILE 71 HG23 0.18 0.00 -0.13 -0.04 0.93 0.94 2bazB1 ILE 71 HD13 0.06 0.01 -0.09 -0.04 0.88 0.82 2bazB1 GLN 72 H 0.13 0.18 0.16 -0.55 8.47 8.39 2bazB1 GLN 72 HA -0.33 0.40 0.76 -0.75 4.36 4.43 2bazB1 GLN 72 HB2 0.03 0.00 0.07 -0.04 2.15 2.21 2bazB1 GLN 72 HB3 0.04 0.07 0.24 -0.04 2.02 2.32 2bazB1 GLN 72 HG2 -0.10 -0.24 -0.26 -0.04 2.40 1.76 2bazB1 GLN 72 HG3 -0.49 0.03 -0.03 -0.04 2.39 1.87 2bazB1 GLN 72 HE21 0.13 0.35 0.05 -0.04 6.97 7.46 2bazB1 GLN 72 HE22 0.00 -0.12 -0.30 -0.04 7.69 7.24 2bazB1 THR 73 H 0.01 0.51 0.19 -0.55 8.28 8.45 2bazB1 THR 73 HA 0.00 0.09 0.28 -0.75 4.39 4.01 2bazB1 THR 73 HB -0.05 0.02 -0.02 -0.04 4.32 4.23 2bazB1 THR 73 HG23 0.16 0.02 -0.09 -0.04 1.22 1.26 2bazB1 ASN 74 H -0.04 0.10 -0.27 -0.55 8.53 7.77 2bazB1 ASN 74 HA -0.04 0.21 0.74 -0.75 4.76 4.91 2bazB1 ASN 74 HB2 -0.05 0.05 0.11 -0.04 2.88 2.96 2bazB1 ASN 74 HB3 -0.04 -0.03 -0.01 -0.04 2.79 2.67 2bazB1 ASN 74 HD21 -0.04 -0.03 -0.07 -0.04 7.03 6.84 2bazB1 ASN 74 HD22 -0.06 0.01 -0.01 -0.04 7.74 7.64 2bazB1 SER 75 H -0.02 0.38 -0.48 -0.55 8.46 7.79 2bazB1 SER 75 HA 0.01 0.06 0.39 -0.75 4.49 4.20 2bazB1 SER 75 HB2 -0.02 0.15 0.19 -0.04 3.95 4.24 2bazB1 SER 75 HB3 0.00 -0.03 0.04 -0.04 3.93 3.89 2bazB1 MET 76 H -0.01 0.68 0.35 -0.55 8.47 8.93 2bazB1 MET 76 HA 0.07 0.29 0.95 -0.75 4.52 5.08 2bazB1 MET 76 HB2 0.03 -0.03 -0.08 -0.04 2.15 2.02 2bazB1 MET 76 HB3 -0.04 -0.03 0.12 -0.04 2.03 2.04 2bazB1 MET 76 HG2 -0.07 0.10 -0.17 -0.04 2.63 2.45 2bazB1 MET 76 HG3 0.14 0.01 -0.06 -0.04 2.56 2.62 2bazB1 MET 76 HE3 -0.52 -0.00 -0.06 -0.04 2.10 1.48 2bazB1 GLY 77 H 0.07 0.54 0.28 -0.55 8.43 8.77 2bazB1 GLY 77 HA2 -0.06 0.09 0.66 -0.51 4.01 4.18 2bazB1 GLY 77 HA3 -0.04 0.00 0.34 -0.51 4.01 3.80 2bazB1 VAL 78 H -0.13 0.18 0.17 -0.55 8.24 7.91 2bazB1 VAL 78 HA -0.02 0.39 1.05 -0.75 4.13 4.81 2bazB1 VAL 78 HB -0.09 -0.05 0.19 -0.04 2.12 2.13 2bazB1 VAL 78 HG13 0.00 -0.02 -0.13 -0.04 0.97 0.78 2bazB1 VAL 78 HG23 -0.16 0.04 -0.14 -0.04 0.95 0.65 2bazB1 ILE 79 H -0.15 0.57 0.17 -0.55 8.25 8.29 2bazB1 ILE 79 HA -0.34 0.12 0.91 -0.75 4.18 4.12 2bazB1 ILE 79 HB -0.44 -0.08 0.15 -0.04 1.89 1.48 2bazB1 ILE 79 HG12 -0.75 -0.04 -0.21 -0.04 1.49 0.44 2bazB1 ILE 79 HG13 -2.35 0.01 -0.09 -0.04 1.21 -1.26 2bazB1 ILE 79 HG23 -0.21 0.04 -0.06 -0.04 0.93 0.67 2bazB1 ILE 79 HD13 -0.74 0.03 -0.10 -0.04 0.88 0.03 2bazB1 ASP 80 H -0.10 0.15 0.18 -0.55 8.40 8.08 2bazB1 ASP 80 HA 0.01 0.14 0.60 -0.75 4.63 4.63 2bazB1 ASP 80 HB2 -0.02 0.09 0.10 -0.04 2.71 2.84 2bazB1 ASP 80 HB3 0.01 -0.04 0.11 -0.04 2.70 2.74 2bazB1 GLU 81 H 0.05 0.21 0.24 -0.55 8.60 8.55 2bazB1 GLU 81 HA 0.09 0.10 0.36 -0.75 4.29 4.08 2bazB1 GLU 81 HB2 0.07 0.06 0.05 -0.04 2.09 2.22 2bazB1 GLU 81 HB3 0.08 0.32 0.25 -0.04 1.99 2.60 2bazB1 GLU 81 HG2 0.04 -0.09 0.14 -0.04 2.34 2.38 2bazB1 GLU 81 HG3 0.04 0.03 -0.10 -0.04 2.34 2.27 2bazB1 SER 82 H 0.05 0.01 -0.25 -0.55 8.46 7.72 2bazB1 SER 82 HA 0.04 0.11 0.41 -0.75 4.49 4.30 2bazB1 SER 82 HB2 0.04 0.01 0.09 -0.04 3.95 4.05 2bazB1 SER 82 HB3 0.04 -0.01 0.08 -0.04 3.93 4.00 2bazB1 TYR 83 H 0.16 0.41 -0.43 -0.55 8.29 7.88 2bazB1 TYR 83 HA 0.00 -0.01 0.58 -0.75 4.56 4.38 2bazB1 TYR 83 HB2 -0.04 -0.13 0.14 -0.04 3.06 2.99 2bazB1 TYR 83 HB3 -0.03 0.13 0.22 -0.04 2.98 3.26 2bazB1 TYR 83 HD2 -0.03 -0.01 0.06 -0.04 7.15 7.13 2bazB1 TYR 83 HE2 0.05 0.04 -0.17 -0.04 6.85 6.74 2bazB1 LYS 84 H -0.03 0.46 -0.12 -0.55 8.42 8.18 2bazB1 LYS 84 HA -0.05 0.45 0.91 -0.75 4.32 4.87 2bazB1 LYS 84 HB2 -0.03 -0.09 0.16 -0.04 1.87 1.88 2bazB1 LYS 84 HB3 0.02 0.10 0.06 -0.04 1.79 1.93 2bazB1 LYS 84 HG2 0.00 0.10 -0.02 -0.04 1.46 1.51 2bazB1 LYS 84 HG3 -0.03 -0.08 -0.15 -0.04 1.46 1.16 2bazB1 LYS 84 HD2 -0.01 -0.05 0.01 -0.04 1.69 1.59 2bazB1 LYS 84 HD3 0.01 0.12 0.02 -0.04 1.68 1.79 2bazB1 LYS 84 HE2 0.01 -0.01 0.02 -0.04 2.99 2.97 2bazB1 LYS 84 HE3 -0.00 -0.04 -0.01 -0.04 2.99 2.89 2bazB1 GLY 85 H -0.23 0.05 -0.02 -0.55 8.43 7.69 2bazB1 GLY 85 HA2 -0.10 0.10 0.46 -0.51 4.01 3.96 2bazB1 GLY 85 HA3 -0.15 -0.01 0.30 -0.51 4.01 3.64 2bazB1 ASP 86 H -0.08 0.14 0.13 -0.55 8.40 8.04 2bazB1 ASP 86 HA -0.16 0.16 0.32 -0.75 4.63 4.20 2bazB1 ASP 86 HB2 -0.04 -0.05 0.11 -0.04 2.71 2.70 2bazB1 ASP 86 HB3 -0.02 0.03 -0.04 -0.04 2.70 2.62 2bazB1 ASN 87 H -0.11 0.00 -0.50 -0.55 8.53 7.37 2bazB1 ASN 87 HA 0.04 0.26 0.79 -0.75 4.76 5.10 2bazB1 ASN 87 HB2 0.05 -0.04 -0.09 -0.04 2.88 2.76 2bazB1 ASN 87 HB3 0.06 -0.00 0.05 -0.04 2.79 2.86 2bazB1 ASN 87 HD21 0.18 0.00 0.03 -0.04 7.03 7.20 2bazB1 ASN 87 HD22 0.16 -0.02 0.07 -0.04 7.74 7.91 2bazB1 ASP 88 H -0.36 0.58 -0.45 -0.55 8.40 7.62 2bazB1 ASP 88 HA -0.28 0.13 0.69 -0.75 4.63 4.41 2bazB1 ASP 88 HB2 -0.51 0.26 0.03 -0.04 2.71 2.45 2bazB1 ASP 88 HB3 -1.69 0.10 0.06 -0.04 2.70 1.13 2bazB1 PHE 89 H 0.28 0.25 -0.33 -0.55 8.34 7.99 2bazB1 PHE 89 HA 0.15 0.28 0.57 -0.75 4.62 4.87 2bazB1 PHE 89 HB2 0.14 -0.00 -0.03 -0.04 3.15 3.22 2bazB1 PHE 89 HB3 -0.19 -0.07 -0.01 -0.04 3.06 2.76 2bazB1 PHE 89 HD2 -0.02 -0.01 -0.30 -0.04 7.28 6.90 2bazB1 PHE 89 HE2 -0.04 0.04 -0.29 -0.04 7.38 7.04 2bazB1 PHE 89 HZ -0.02 0.10 -0.21 -0.04 7.32 7.14 2bazB1 TRP 90 H 0.38 0.48 0.32 -0.55 7.97 8.60 2bazB1 TRP 90 HA 0.20 0.15 0.70 -0.75 4.62 4.91 2bazB1 TRP 90 HB2 -0.04 -0.09 0.06 -0.04 3.23 3.12 2bazB1 TRP 90 HB3 0.02 0.01 -0.04 -0.04 3.23 3.18 2bazB1 TRP 90 HD1 0.11 0.03 -0.15 -0.04 7.22 7.16 2bazB1 TRP 90 HE1 0.02 0.07 0.04 -0.04 10.20 10.28 2bazB1 TRP 90 HE3 -0.10 -0.02 -0.15 -0.04 7.59 7.28 2bazB1 TRP 90 HZ2 -0.17 0.04 -0.12 -0.04 7.44 7.15 2bazB1 TRP 90 HZ3 -0.65 -0.00 -0.18 -0.04 7.13 6.26 2bazB1 TRP 90 HH2 -0.70 -0.01 -0.14 -0.04 7.19 6.29 2bazB1 PHE 91 H 0.35 0.27 0.17 -0.55 8.34 8.58 2bazB1 PHE 91 HA 0.20 0.18 0.83 -0.75 4.62 5.06 2bazB1 PHE 91 HB2 0.10 -0.01 -0.11 -0.04 3.15 3.09 2bazB1 PHE 91 HB3 0.10 -0.04 -0.25 -0.04 3.06 2.82 2bazB1 PHE 91 HD2 0.13 0.04 -0.39 -0.04 7.28 7.02 2bazB1 PHE 91 HE2 0.16 0.06 -0.12 -0.04 7.38 7.44 2bazB1 PHE 91 HZ 0.12 0.00 -0.08 -0.04 7.32 7.32 2bazB1 PHE 92 H 0.35 0.71 0.14 -0.55 8.34 8.99 2bazB1 PHE 92 HA 0.13 0.19 0.78 -0.75 4.62 4.96 2bazB1 PHE 92 HB2 0.12 -0.01 -0.17 -0.04 3.15 3.05 2bazB1 PHE 92 HB3 0.07 0.02 0.08 -0.04 3.06 3.19 2bazB1 PHE 92 HD2 0.08 -0.03 -0.18 -0.04 7.28 7.10 2bazB1 PHE 92 HE2 0.09 -0.03 -0.22 -0.04 7.38 7.19 2bazB1 PHE 92 HZ 0.12 -0.03 -0.26 -0.04 7.32 7.11 2bazB1 PRO 93 HA -0.14 0.06 0.59 -0.51 4.44 4.44 2bazB1 PRO 93 HB2 0.28 -0.02 0.04 -0.04 2.28 2.54 2bazB1 PRO 93 HB3 0.21 0.07 0.02 -0.04 2.02 2.27 2bazB1 PRO 93 HG2 -0.17 -0.16 0.14 -0.04 2.03 1.80 2bazB1 PRO 93 HG3 -0.02 0.08 0.02 -0.04 2.03 2.07 2bazB1 PRO 93 HD2 -0.20 0.12 0.16 -0.04 3.68 3.72 2bazB1 PRO 93 HD3 0.02 0.22 -0.06 -0.04 3.65 3.79 2bazB1 ALA 94 H -0.34 0.56 0.37 -0.55 8.40 8.44 2bazB1 ALA 94 HA -0.03 0.32 1.14 -0.75 4.34 5.02 2bazB1 ALA 94 HB3 0.21 0.02 -0.03 -0.04 1.41 1.56 2bazB1 TYR 95 H 0.24 0.56 0.32 -0.55 8.29 8.85 2bazB1 TYR 95 HA 0.17 0.26 0.90 -0.75 4.56 5.14 2bazB1 TYR 95 HB2 0.22 -0.06 -0.06 -0.04 3.06 3.12 2bazB1 TYR 95 HB3 0.12 -0.04 0.11 -0.04 2.98 3.12 2bazB1 TYR 95 HD2 0.14 -0.07 -0.25 -0.04 7.15 6.94 2bazB1 TYR 95 HE2 0.06 0.00 -0.15 -0.04 6.85 6.72 2bazB1 ALA 96 H -0.28 0.55 0.21 -0.55 8.40 8.33 2bazB1 ALA 96 HA 0.04 0.21 0.86 -0.75 4.34 4.70 2bazB1 ALA 96 HB3 -0.07 0.09 -0.01 -0.04 1.41 1.38 2bazB1 LEU 97 H 0.10 0.84 0.41 -0.55 8.37 9.18 2bazB1 LEU 97 HA 0.11 0.06 0.75 -0.75 4.35 4.52 2bazB1 LEU 97 HB2 0.28 0.10 0.10 -0.04 1.64 2.09 2bazB1 LEU 97 HB3 0.19 -0.04 0.19 -0.04 1.64 1.94 2bazB1 LEU 97 HG 0.21 -0.03 -0.00 -0.04 1.64 1.78 2bazB1 LEU 97 HD13 0.28 -0.00 -0.08 -0.04 0.93 1.09 2bazB1 LEU 97 HD23 0.33 0.01 -0.10 -0.04 0.89 1.09 2bazB1 ARG 98 H -0.01 0.26 -0.25 -0.55 8.46 7.91 2bazB1 ARG 98 HA 0.01 -0.02 0.39 -0.75 4.34 3.95 2bazB1 ARG 98 HB2 -0.00 -0.06 0.15 -0.04 1.90 1.95 2bazB1 ARG 98 HB3 0.02 0.16 -0.07 -0.04 1.80 1.87 2bazB1 ARG 98 HG2 -0.05 -0.07 -0.15 -0.04 1.67 1.36 2bazB1 ARG 98 HG3 -0.03 0.20 -0.44 -0.04 1.67 1.36 2bazB1 ARG 98 HD2 -0.04 0.08 -0.06 -0.04 3.22 3.17 2bazB1 ARG 98 HD3 -0.02 -0.06 -0.03 -0.04 3.22 3.07 2bazB1 ASP 99 H -0.01 0.08 0.16 -0.55 8.40 8.09 2bazB1 ASP 99 HA -0.01 0.09 0.56 -0.75 4.63 4.52 2bazB1 ASP 99 HB2 -0.00 -0.00 0.17 -0.04 2.71 2.83 2bazB1 ASP 99 HB3 -0.00 0.05 0.02 -0.04 2.70 2.72 2bazB1 THR 100 H -0.01 0.52 0.41 -0.55 8.28 8.66 2bazB1 THR 100 HA 0.02 0.10 0.68 -0.75 4.39 4.44 2bazB1 THR 100 HB 0.02 0.13 -0.27 -0.04 4.32 4.15 2bazB1 THR 100 HG23 0.02 -0.01 -0.10 -0.04 1.22 1.09 2bazB1 LYS 101 H 0.07 0.31 0.17 -0.55 8.42 8.41 2bazB1 LYS 101 HA -0.00 0.22 1.03 -0.75 4.32 4.80 2bazB1 LYS 101 HB2 0.03 -0.01 0.09 -0.04 1.87 1.93 2bazB1 LYS 101 HB3 0.00 0.01 -0.01 -0.04 1.79 1.75 2bazB1 LYS 101 HG2 -0.00 0.03 -0.02 -0.04 1.46 1.43 2bazB1 LYS 101 HG3 0.01 -0.06 -0.43 -0.04 1.46 0.93 2bazB1 LYS 101 HD2 0.01 0.00 -0.06 -0.04 1.69 1.59 2bazB1 LYS 101 HD3 0.00 -0.01 -0.06 -0.04 1.68 1.57 2bazB1 LYS 101 HE2 -0.00 -0.01 -0.07 -0.04 2.99 2.87 2bazB1 LYS 101 HE3 0.00 -0.00 -0.09 -0.04 2.99 2.86 2bazB1 ILE 102 H -0.06 0.81 0.36 -0.55 8.25 8.81 2bazB1 ILE 102 HA -0.23 0.15 0.88 -0.75 4.18 4.22 2bazB1 ILE 102 HB -0.17 -0.03 0.11 -0.04 1.89 1.76 2bazB1 ILE 102 HG12 -0.46 0.05 -0.12 -0.04 1.49 0.92 2bazB1 ILE 102 HG13 -0.12 -0.01 -0.14 -0.04 1.21 0.90 2bazB1 ILE 102 HG23 -0.52 0.02 -0.06 -0.04 0.93 0.32 2bazB1 ILE 102 HD13 -0.17 -0.00 -0.10 -0.04 0.88 0.57 2bazB1 LYS 103 H -0.11 0.17 0.14 -0.55 8.42 8.07 2bazB1 LYS 103 HA -0.04 0.09 0.81 -0.75 4.32 4.42 2bazB1 LYS 103 HB2 0.00 -0.01 0.03 -0.04 1.87 1.85 2bazB1 LYS 103 HB3 -0.01 0.08 -0.01 -0.04 1.79 1.81 2bazB1 LYS 103 HG2 0.03 0.03 -0.11 -0.04 1.46 1.36 2bazB1 LYS 103 HG3 0.02 0.03 -0.03 -0.04 1.46 1.45 2bazB1 LYS 103 HD2 -0.01 -0.01 0.00 -0.04 1.69 1.63 2bazB1 LYS 103 HD3 -0.01 0.00 -0.18 -0.04 1.68 1.46 2bazB1 LYS 103 HE2 0.00 -0.02 -0.05 -0.04 2.99 2.89 2bazB1 LYS 103 HE3 0.01 0.03 -0.08 -0.04 2.99 2.91 2bazB1 LYS 104 H -0.03 0.07 -0.00 -0.55 8.42 7.90 2bazB1 LYS 104 HA -0.05 0.09 0.03 -0.75 4.32 3.64 2bazB1 LYS 104 HB2 -0.03 -0.16 -0.02 -0.04 1.87 1.62 2bazB1 LYS 104 HB3 -0.02 -0.01 0.04 -0.04 1.79 1.76 2bazB1 LYS 104 HG2 -0.03 0.05 -0.28 -0.04 1.46 1.16 2bazB1 LYS 104 HG3 -0.03 0.13 -0.46 -0.04 1.46 1.05 2bazB1 LYS 104 HD2 -0.02 -0.08 0.00 -0.04 1.69 1.55 2bazB1 LYS 104 HD3 -0.02 -0.03 -0.05 -0.04 1.68 1.54 2bazB1 LYS 104 HE2 -0.02 -0.07 -0.05 -0.04 2.99 2.81 2bazB1 LYS 104 HE3 -0.03 0.12 -0.14 -0.04 2.99 2.91 2bazB1 GLY 105 H -0.04 0.75 0.22 -0.55 8.43 8.82 2bazB1 GLY 105 HA2 -0.02 -0.02 0.29 -0.51 4.01 3.76 2bazB1 GLY 105 HA3 -0.02 0.13 0.59 -0.51 4.01 4.20 2bazB1 ASP 106 H -0.07 0.63 -0.14 -0.55 8.40 8.27 2bazB1 ASP 106 HA 0.03 0.05 0.48 -0.75 4.63 4.43 2bazB1 ASP 106 HB2 -0.24 0.05 0.16 -0.04 2.71 2.64 2bazB1 ASP 106 HB3 -0.19 0.04 -0.07 -0.04 2.70 2.44 2bazB1 ARG 107 H 0.06 0.13 0.18 -0.55 8.46 8.28 2bazB1 ARG 107 HA 0.01 0.19 0.55 -0.75 4.34 4.33 2bazB1 ARG 107 HB2 0.07 -0.04 0.18 -0.04 1.90 2.07 2bazB1 ARG 107 HB3 0.06 -0.01 0.03 -0.04 1.80 1.83 2bazB1 ARG 107 HG2 0.04 0.02 -0.14 -0.04 1.67 1.55 2bazB1 ARG 107 HG3 0.04 0.07 0.05 -0.04 1.67 1.78 2bazB1 ARG 107 HD2 0.05 -0.04 -0.00 -0.04 3.22 3.19 2bazB1 ARG 107 HD3 0.04 0.01 -0.01 -0.04 3.22 3.22 2bazB1 ILE 108 H -0.08 0.38 0.37 -0.55 8.25 8.38 2bazB1 ILE 108 HA -0.00 0.21 1.07 -0.75 4.18 4.70 2bazB1 ILE 108 HB -0.64 -0.04 0.00 -0.04 1.89 1.17 2bazB1 ILE 108 HG12 -0.20 0.07 -0.00 -0.04 1.49 1.31 2bazB1 ILE 108 HG13 -0.42 -0.01 -0.26 -0.04 1.21 0.48 2bazB1 ILE 108 HG23 -0.52 0.02 -0.20 -0.04 0.93 0.19 2bazB1 ILE 108 HD13 -0.26 -0.00 -0.16 -0.04 0.88 0.41 2bazB1 CYS 109 H -0.02 0.34 0.26 -0.55 8.50 8.53 2bazB1 CYS 109 HA 0.06 -0.02 0.56 -0.75 4.58 4.42 2bazB1 CYS 109 HB2 0.29 0.16 0.01 -0.04 2.97 3.39 2bazB1 CYS 109 HB3 -0.10 0.05 -0.21 -0.04 2.97 2.67 2bazB1 GLN 110 H 0.29 0.70 0.31 -0.55 8.47 9.22 2bazB1 GLN 110 HA 0.33 0.27 0.87 -0.75 4.36 5.08 2bazB1 GLN 110 HB2 0.37 0.00 -0.20 -0.04 2.15 2.28 2bazB1 GLN 110 HB3 0.18 -0.05 -0.32 -0.04 2.02 1.80 2bazB1 GLN 110 HG2 0.11 0.00 -0.30 -0.04 2.40 2.18 2bazB1 GLN 110 HG3 0.28 -0.00 -0.16 -0.04 2.39 2.47 2bazB1 GLN 110 HE21 -0.72 -0.03 -0.06 -0.04 6.97 6.12 2bazB1 GLN 110 HE22 -1.07 0.02 -0.13 -0.04 7.69 6.47 2bazB1 PHE 111 H 0.33 0.51 0.36 -0.55 8.34 9.00 2bazB1 PHE 111 HA 0.40 0.33 1.07 -0.75 4.62 5.66 2bazB1 PHE 111 HB2 0.29 0.09 0.08 -0.04 3.15 3.57 2bazB1 PHE 111 HB3 0.41 -0.09 -0.26 -0.04 3.06 3.08 2bazB1 PHE 111 HD2 0.15 0.06 -0.16 -0.04 7.28 7.29 2bazB1 PHE 111 HE2 -0.01 -0.01 -0.18 -0.04 7.38 7.15 2bazB1 PHE 111 HZ -0.09 0.01 -0.14 -0.04 7.32 7.07 2bazB1 ARG 112 H -0.10 0.51 0.45 -0.55 8.46 8.77 2bazB1 ARG 112 HA -0.62 0.10 0.62 -0.75 4.34 3.69 2bazB1 ARG 112 HB2 -0.77 0.08 0.16 -0.04 1.90 1.33 2bazB1 ARG 112 HB3 -1.92 -0.01 -0.05 -0.04 1.80 -0.22 2bazB1 ARG 112 HG2 -2.63 -0.05 -0.06 -0.04 1.67 -1.11 2bazB1 ARG 112 HG3 -0.73 -0.01 -0.29 -0.04 1.67 0.60 2bazB1 ARG 112 HD2 -0.81 -0.01 -0.03 -0.04 3.22 2.32 2bazB1 ARG 112 HD3 -0.24 -0.06 -0.08 -0.04 3.22 2.81 2bazB1 ILE 113 H -0.20 0.16 0.19 -0.55 8.25 7.86 2bazB1 ILE 113 HA -0.00 0.32 1.15 -0.75 4.18 4.89 2bazB1 ILE 113 HB 0.16 0.02 0.08 -0.04 1.89 2.10 2bazB1 ILE 113 HG12 -0.07 -0.05 0.05 -0.04 1.49 1.38 2bazB1 ILE 113 HG13 0.02 0.01 -0.25 -0.04 1.21 0.96 2bazB1 ILE 113 HG23 0.19 -0.02 -0.15 -0.04 0.93 0.91 2bazB1 ILE 113 HD13 -0.21 0.01 -0.09 -0.04 0.88 0.54 2bazB1 MET 114 H 0.04 0.51 0.36 -0.55 8.47 8.84 2bazB1 MET 114 HA 0.01 0.05 0.58 -0.75 4.52 4.41 2bazB1 MET 114 HB2 -0.31 0.00 -0.40 -0.04 2.15 1.40 2bazB1 MET 114 HB3 -0.25 0.02 -0.13 -0.04 2.03 1.62 2bazB1 MET 114 HG2 -0.08 0.03 0.07 -0.04 2.63 2.61 2bazB1 MET 114 HG3 -0.06 0.01 0.10 -0.04 2.56 2.56 2bazB1 MET 114 HE3 -0.08 -0.00 -0.10 -0.04 2.10 1.87 2bazB1 LYS 115 H -0.21 0.10 0.14 -0.55 8.42 7.90 2bazB1 LYS 115 HA -1.02 0.13 0.60 -0.75 4.32 3.27 2bazB1 LYS 116 H -0.25 0.57 0.33 -0.55 8.42 8.52 2bazB1 LYS 116 HA -0.05 0.02 0.41 -0.75 4.32 3.94 2bazB1 LYS 116 HB2 -0.07 0.04 0.02 -0.04 1.87 1.82 2bazB1 LYS 116 HB3 -0.03 -0.05 0.07 -0.04 1.79 1.73 2bazB1 LYS 116 HG2 -0.01 -0.04 -0.17 -0.04 1.46 1.19 2bazB1 LYS 116 HG3 -0.07 0.05 -0.35 -0.04 1.46 1.06 2bazB1 LYS 116 HD2 0.02 -0.01 -0.14 -0.04 1.69 1.52 2bazB1 LYS 116 HD3 -0.01 -0.05 -0.12 -0.04 1.68 1.46 2bazB1 LYS 116 HE2 -0.01 0.09 -0.02 -0.04 2.99 3.01 2bazB1 LYS 116 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.92 2bazB1 MET 117 H -0.02 0.01 0.10 -0.55 8.47 8.02 2bazB1 MET 117 HA -0.03 0.10 0.39 -0.75 4.52 4.23 2bazB1 MET 117 HB2 -0.01 0.02 0.09 -0.04 2.15 2.22 2bazB1 MET 117 HB3 -0.00 -0.06 0.12 -0.04 2.03 2.04 2bazB1 MET 117 HG2 -0.01 -0.13 0.00 -0.04 2.63 2.45 2bazB1 MET 117 HG3 -0.01 0.36 -0.29 -0.04 2.56 2.58 2bazB1 MET 117 HE3 -0.01 -0.01 -0.04 -0.04 2.10 2.01 2bazB1 PRO 118 HA -0.03 0.03 0.43 -0.51 4.44 4.36 2bazB1 PRO 118 HB2 -0.01 0.05 -0.07 -0.04 2.28 2.20 2bazB1 PRO 118 HB3 -0.02 0.00 0.10 -0.04 2.02 2.07 2bazB1 PRO 118 HG2 -0.01 0.01 0.06 -0.04 2.03 2.04 2bazB1 PRO 118 HG3 -0.02 0.06 0.08 -0.04 2.03 2.11 2bazB1 PRO 118 HD2 -0.01 0.06 0.15 -0.04 3.68 3.83 2bazB1 PRO 118 HD3 -0.02 0.13 0.21 -0.04 3.65 3.93 2bazB1 ALA 119 H -0.01 0.06 0.15 -0.55 8.40 8.05 2bazB1 ALA 119 HA -0.01 0.05 0.45 -0.75 4.34 4.08 2bazB1 ALA 119 HB3 -0.01 -0.00 0.10 -0.04 1.41 1.46 2bazB1 VAL 120 H -0.01 0.14 0.18 -0.55 8.24 8.00 2bazB1 VAL 120 HA -0.01 0.22 0.94 -0.75 4.13 4.53 2bazB1 VAL 120 HB -0.00 -0.02 -0.03 -0.04 2.12 2.03 2bazB1 VAL 120 HG13 -0.01 0.07 -0.20 -0.04 0.97 0.79 2bazB1 VAL 120 HG23 -0.01 -0.02 -0.10 -0.04 0.95 0.78 2bazB1 ASP 121 H -0.00 0.20 0.10 -0.55 8.40 8.15 2bazB1 ASP 121 HA -0.00 0.18 0.95 -0.75 4.63 5.01 2bazB1 ASP 121 HB2 -0.00 -0.01 0.13 -0.04 2.71 2.78 2bazB1 ASP 121 HB3 -0.00 0.02 -0.07 -0.04 2.70 2.60 2bazB1 LEU 122 H -0.00 0.20 0.06 -0.55 8.37 8.08 2bazB1 LEU 122 HA -0.00 0.11 0.69 -0.75 4.35 4.40 2bazB1 LEU 122 HB2 -0.00 -0.00 0.16 -0.04 1.64 1.75 2bazB1 LEU 122 HB3 -0.00 0.01 -0.03 -0.04 1.64 1.57 2bazB1 LEU 122 HG -0.01 0.03 -0.04 -0.04 1.64 1.58 2bazB1 LEU 122 HD13 -0.01 -0.00 -0.21 -0.04 0.93 0.67 2bazB1 LEU 122 HD23 -0.01 0.00 -0.02 -0.04 0.89 0.82 2bazB1 ILE 123 H -0.00 0.24 0.11 -0.55 8.25 8.05 2bazB1 ILE 123 HA -0.00 0.14 0.87 -0.75 4.18 4.43 2bazB1 ILE 123 HB -0.00 -0.02 0.13 -0.04 1.89 1.95 2bazB1 ILE 123 HG12 -0.00 0.10 -0.14 -0.04 1.49 1.40 2bazB1 ILE 123 HG13 -0.00 -0.00 -0.03 -0.04 1.21 1.13 2bazB1 ILE 123 HG23 -0.00 0.04 -0.11 -0.04 0.93 0.81 2bazB1 ILE 123 HD13 -0.00 0.02 -0.22 -0.04 0.88 0.63 2bazB1 GLU 124 H -0.00 0.15 0.11 -0.55 8.60 8.31 2bazB1 GLU 124 HA -0.00 0.04 0.46 -0.75 4.29 4.03 2bazB1 GLU 124 HB2 -0.00 -0.00 0.08 -0.04 2.09 2.12 2bazB1 GLU 124 HB3 -0.00 -0.03 0.13 -0.04 1.99 2.05 2bazB1 GLU 124 HG2 -0.00 -0.03 -0.32 -0.04 2.34 1.95 2bazB1 GLU 124 HG3 -0.00 0.07 0.06 -0.04 2.34 2.42 2bazB1 VAL 125 H -0.00 0.19 0.22 -0.55 8.24 8.10 2bazB1 VAL 125 HA -0.00 0.18 0.78 -0.75 4.13 4.33 2bazB1 VAL 125 HB -0.00 -0.13 0.21 -0.04 2.12 2.16 2bazB1 VAL 125 HG13 -0.00 0.06 -0.16 -0.04 0.97 0.83 2bazB1 VAL 125 HG23 -0.00 0.00 -0.17 -0.04 0.95 0.74 2bazB1 ASP 126 H -0.00 0.12 0.20 -0.55 8.40 8.16 2bazB1 ASP 126 HA -0.00 0.23 0.93 -0.75 4.63 5.03 2bazB1 ASP 126 HB2 -0.00 -0.02 0.08 -0.04 2.71 2.73 2bazB1 ASP 126 HB3 -0.00 0.02 0.06 -0.04 2.70 2.73 2bazB1 ARG 127 H -0.00 0.10 0.13 -0.55 8.46 8.13 2bazB1 ARG 127 HA -0.00 0.15 0.70 -0.75 4.34 4.43 2bazB1 LEU 128 H -0.00 0.19 0.02 -0.55 8.37 8.04 2bazB1 LEU 128 HA -0.00 0.26 0.74 -0.75 4.35 4.60 2bazB1 LEU 128 HB2 -0.00 0.01 0.04 -0.04 1.64 1.65 2bazB1 LEU 128 HB3 -0.00 0.04 0.05 -0.04 1.64 1.69 2bazB1 LEU 128 HG -0.00 -0.06 -0.33 -0.04 1.64 1.22 2bazB1 LEU 128 HD13 -0.00 0.01 -0.05 -0.04 0.93 0.85 2bazB1 LEU 128 HD23 -0.00 0.03 -0.03 -0.04 0.89 0.85