============================================================================= 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 64.555 -0.928 15.834 -99.200 -91.000 TRP 23 1.040 56.109 -15.879 7.511 -99.200 -91.000 TRP6 23 1.020 58.205 -16.278 6.487 -99.200 -91.000 PHE 39 1.000 73.309 -8.213 -5.040 -99.200 -91.000 TYR 54 0.840 63.096 -21.127 18.432 -99.200 -91.000 HIS 57 0.900 63.718 -20.520 7.705 -99.200 -91.000 TYR 65 0.840 58.766 -8.686 -10.874 -99.200 -91.000 PHE 68 1.000 59.119 -1.272 -3.641 -99.200 -91.000 TYR 83 0.840 74.422 -11.502 10.779 -99.200 -91.000 PHE 89 1.000 73.048 -2.706 12.327 -99.200 -91.000 TRP 90 1.040 68.948 -9.605 10.518 -99.200 -91.000 TRP6 90 1.020 66.924 -10.825 10.656 -99.200 -91.000 PHE 91 1.000 73.432 -5.142 5.030 -99.200 -91.000 PHE 92 1.000 64.852 -8.324 -0.780 -99.200 -91.000 TYR 95 0.840 69.712 -9.419 -11.440 -99.200 -91.000 PHE 111 1.000 61.790 -11.258 11.652 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bazC1 MET 1 HA -0.07 -0.10 0.21 -0.75 4.52 3.80 2bazC1 MET 1 HB2 -0.14 -0.02 -0.01 -0.04 2.15 1.94 2bazC1 MET 1 HB3 -0.18 0.03 -0.11 -0.04 2.03 1.73 2bazC1 MET 1 HG2 -0.10 -0.01 0.02 -0.04 2.63 2.49 2bazC1 MET 1 HG3 -0.10 -0.01 0.01 -0.04 2.56 2.41 2bazC1 MET 1 HE3 -0.44 0.01 -0.04 -0.04 2.10 1.59 2bazC1 GLN 2 H -0.05 0.06 0.08 -0.55 8.47 8.01 2bazC1 GLN 2 HA -0.04 0.13 0.66 -0.75 4.36 4.36 2bazC1 GLN 2 HB2 -0.03 0.01 0.03 -0.04 2.15 2.12 2bazC1 GLN 2 HB3 -0.03 -0.03 0.11 -0.04 2.02 2.03 2bazC1 GLN 2 HG2 -0.03 -0.02 -0.42 -0.04 2.40 1.89 2bazC1 GLN 2 HG3 -0.03 0.02 -0.10 -0.04 2.39 2.24 2bazC1 GLN 2 HE21 -0.02 -0.01 -0.04 -0.04 6.97 6.86 2bazC1 GLN 2 HE22 -0.02 -0.00 -0.10 -0.04 7.69 7.53 2bazC1 ILE 3 H -0.03 0.23 0.14 -0.55 8.25 8.04 2bazC1 ILE 3 HA -0.04 0.31 0.88 -0.75 4.18 4.58 2bazC1 ILE 3 HB -0.01 -0.03 0.05 -0.04 1.89 1.85 2bazC1 ILE 3 HG12 -0.02 0.06 -0.13 -0.04 1.49 1.35 2bazC1 ILE 3 HG13 -0.04 0.04 -0.46 -0.04 1.21 0.71 2bazC1 ILE 3 HG23 -0.04 0.02 -0.34 -0.04 0.93 0.53 2bazC1 ILE 3 HD13 0.06 -0.02 -0.12 -0.04 0.88 0.76 2bazC1 LYS 4 H -0.05 0.33 0.14 -0.55 8.42 8.28 2bazC1 LYS 4 HA -0.06 0.07 0.64 -0.75 4.32 4.22 2bazC1 LYS 4 HB2 -0.06 -0.00 0.17 -0.04 1.87 1.93 2bazC1 LYS 4 HB3 -0.07 0.03 -0.03 -0.04 1.79 1.68 2bazC1 LYS 4 HG2 -0.04 0.01 -0.02 -0.04 1.46 1.37 2bazC1 LYS 4 HG3 -0.04 -0.00 -0.04 -0.04 1.46 1.34 2bazC1 LYS 4 HD2 -0.03 0.02 -0.00 -0.04 1.69 1.63 2bazC1 LYS 4 HD3 -0.04 0.00 -0.02 -0.04 1.68 1.58 2bazC1 LYS 4 HE2 -0.02 -0.01 -0.03 -0.04 2.99 2.89 2bazC1 LYS 4 HE3 -0.02 0.00 -0.03 -0.04 2.99 2.90 2bazC1 ILE 5 H -0.11 0.19 0.21 -0.55 8.25 7.99 2bazC1 ILE 5 HA -0.28 0.32 1.17 -0.75 4.18 4.64 2bazC1 ILE 5 HB -0.25 0.01 -0.17 -0.04 1.89 1.43 2bazC1 ILE 5 HG12 -1.03 -0.04 -0.36 -0.04 1.49 0.02 2bazC1 ILE 5 HG13 -0.57 0.10 0.00 -0.04 1.21 0.71 2bazC1 ILE 5 HG23 -0.13 -0.01 0.02 -0.04 0.93 0.77 2bazC1 ILE 5 HD13 -0.40 -0.02 -0.12 -0.04 0.88 0.29 2bazC1 LYS 6 H -0.37 0.84 0.35 -0.55 8.42 8.69 2bazC1 LYS 6 HA -0.14 0.12 0.91 -0.75 4.32 4.45 2bazC1 LYS 6 HB2 -0.15 -0.02 -0.08 -0.04 1.87 1.58 2bazC1 LYS 6 HB3 -0.28 -0.00 0.03 -0.04 1.79 1.50 2bazC1 LYS 6 HG2 0.05 0.11 -0.25 -0.04 1.46 1.33 2bazC1 LYS 6 HG3 -0.01 -0.03 0.02 -0.04 1.46 1.39 2bazC1 LYS 6 HD2 -0.08 -0.06 -0.05 -0.04 1.69 1.46 2bazC1 LYS 6 HD3 -0.15 0.04 -0.11 -0.04 1.68 1.42 2bazC1 LYS 6 HE2 0.17 0.06 -0.08 -0.04 2.99 3.11 2bazC1 LYS 6 HE3 0.04 -0.05 -0.02 -0.04 2.99 2.92 2bazC1 TYR 7 H 0.11 0.16 0.14 -0.55 8.29 8.15 2bazC1 TYR 7 HA 0.07 0.32 1.03 -0.75 4.56 5.23 2bazC1 TYR 7 HB2 0.00 -0.03 0.06 -0.04 3.06 3.05 2bazC1 TYR 7 HB3 -0.00 0.02 0.09 -0.04 2.98 3.04 2bazC1 TYR 7 HD2 -0.03 0.04 -0.04 -0.04 7.15 7.08 2bazC1 TYR 7 HE2 -0.05 0.05 -0.04 -0.04 6.85 6.77 2bazC1 LEU 8 H 0.16 0.50 0.24 -0.55 8.37 8.73 2bazC1 LEU 8 HA -0.07 0.06 0.32 -0.75 4.35 3.91 2bazC1 LEU 8 HB2 -0.28 -0.05 0.13 -0.04 1.64 1.40 2bazC1 LEU 8 HB3 -0.09 -0.02 0.12 -0.04 1.64 1.61 2bazC1 LEU 8 HG -0.17 0.00 -0.07 -0.04 1.64 1.36 2bazC1 LEU 8 HD13 -0.74 0.00 0.02 -0.04 0.93 0.17 2bazC1 LEU 8 HD23 -0.20 -0.01 -0.00 -0.04 0.89 0.63 2bazC1 ASP 9 H 0.06 0.23 -0.08 -0.55 8.40 8.07 2bazC1 ASP 9 HA 0.02 0.17 0.39 -0.75 4.63 4.46 2bazC1 ASP 9 HB2 -0.01 -0.10 0.20 -0.04 2.71 2.76 2bazC1 ASP 9 HB3 -0.02 0.22 0.00 -0.04 2.70 2.87 2bazC1 GLU 10 H -0.01 0.16 0.14 -0.55 8.60 8.35 2bazC1 GLU 10 HA -0.05 0.18 0.51 -0.75 4.29 4.18 2bazC1 GLU 10 HB2 -0.03 0.05 -0.00 -0.04 2.09 2.06 2bazC1 GLU 10 HB3 -0.03 0.03 0.11 -0.04 1.99 2.07 2bazC1 GLU 10 HG2 -0.01 0.03 0.04 -0.04 2.34 2.36 2bazC1 GLU 10 HG3 -0.01 -0.02 0.11 -0.04 2.34 2.39 2bazC1 THR 11 H -0.03 -0.02 -0.25 -0.55 8.28 7.44 2bazC1 THR 11 HA -0.04 0.16 0.53 -0.75 4.39 4.28 2bazC1 THR 11 HB -0.03 0.03 0.04 -0.04 4.32 4.31 2bazC1 THR 11 HG23 -0.02 -0.02 -0.01 -0.04 1.22 1.13 2bazC1 GLN 12 H -0.04 0.06 -0.32 -0.55 8.47 7.62 2bazC1 GLN 12 HA -0.03 0.02 0.37 -0.75 4.36 3.96 2bazC1 GLN 12 HB2 0.00 0.06 0.04 -0.04 2.15 2.21 2bazC1 GLN 12 HB3 0.07 0.12 0.01 -0.04 2.02 2.17 2bazC1 GLN 12 HG2 0.00 -0.14 0.05 -0.04 2.40 2.28 2bazC1 GLN 12 HG3 0.06 -0.06 0.17 -0.04 2.39 2.52 2bazC1 GLN 12 HE21 -0.04 0.41 0.11 -0.04 6.97 7.41 2bazC1 GLN 12 HE22 -0.04 -0.12 -0.02 -0.04 7.69 7.47 2bazC1 THR 13 H -0.04 0.07 0.11 -0.55 8.28 7.88 2bazC1 THR 13 HA -0.10 0.06 0.47 -0.75 4.39 4.07 2bazC1 THR 13 HB -0.02 -0.04 0.06 -0.04 4.32 4.29 2bazC1 THR 13 HG23 -0.03 0.05 -0.08 -0.04 1.22 1.12 2bazC1 ARG 14 H -0.19 0.11 0.18 -0.55 8.46 8.01 2bazC1 ARG 14 HA -0.51 0.06 0.47 -0.75 4.34 3.60 2bazC1 ARG 14 HB2 -0.17 0.01 0.16 -0.04 1.90 1.86 2bazC1 ARG 14 HB3 -0.10 -0.08 0.01 -0.04 1.80 1.59 2bazC1 ARG 14 HG2 -0.21 -0.01 0.04 -0.04 1.67 1.45 2bazC1 ARG 14 HG3 -0.53 -0.03 0.04 -0.04 1.67 1.11 2bazC1 ARG 14 HD2 -0.99 0.04 -0.20 -0.04 3.22 2.03 2bazC1 ARG 14 HD3 -0.35 0.05 0.05 -0.04 3.22 2.92 2bazC1 ILE 15 H 0.22 0.10 0.10 -0.55 8.25 8.12 2bazC1 ILE 15 HA 0.04 0.28 0.95 -0.75 4.18 4.70 2bazC1 ILE 15 HB 0.09 -0.01 0.14 -0.04 1.89 2.07 2bazC1 ILE 15 HG12 0.21 -0.03 0.01 -0.04 1.49 1.64 2bazC1 ILE 15 HG13 0.11 -0.02 -0.15 -0.04 1.21 1.11 2bazC1 ILE 15 HG23 0.09 0.06 -0.18 -0.04 0.93 0.86 2bazC1 ILE 15 HD13 0.08 -0.00 -0.07 -0.04 0.88 0.84 2bazC1 ASN 16 H 0.06 0.06 -0.10 -0.55 8.53 8.00 2bazC1 ASN 16 HA 0.04 0.13 0.72 -0.75 4.76 4.90 2bazC1 ASN 16 HB2 0.02 0.04 0.03 -0.04 2.88 2.93 2bazC1 ASN 16 HB3 0.06 -0.01 0.07 -0.04 2.79 2.87 2bazC1 ASN 16 HD21 0.01 -0.01 0.00 -0.04 7.03 6.99 2bazC1 ASN 16 HD22 0.01 0.02 -0.03 -0.04 7.74 7.70 2bazC1 LYS 17 H 0.01 0.33 0.21 -0.55 8.42 8.42 2bazC1 LYS 17 HA 0.00 0.09 0.50 -0.75 4.32 4.17 2bazC1 LYS 17 HB2 0.01 -0.08 0.09 -0.04 1.87 1.85 2bazC1 LYS 17 HB3 0.01 0.09 -0.22 -0.04 1.79 1.62 2bazC1 LYS 17 HG2 0.02 0.09 -0.21 -0.04 1.46 1.32 2bazC1 LYS 17 HG3 0.01 0.03 -0.42 -0.04 1.46 1.03 2bazC1 LYS 17 HD2 0.01 -0.01 -0.06 -0.04 1.69 1.59 2bazC1 LYS 17 HD3 0.02 -0.00 -0.09 -0.04 1.68 1.56 2bazC1 LYS 17 HE2 0.01 0.04 -0.07 -0.04 2.99 2.93 2bazC1 LYS 17 HE3 0.02 -0.04 -0.02 -0.04 2.99 2.90 2bazC1 MET 18 H 0.00 0.12 0.10 -0.55 8.47 8.15 2bazC1 MET 18 HA -0.00 0.05 0.52 -0.75 4.52 4.33 2bazC1 MET 18 HB2 -0.00 -0.02 0.14 -0.04 2.15 2.23 2bazC1 MET 18 HB3 0.00 -0.03 0.18 -0.04 2.03 2.14 2bazC1 MET 18 HG2 -0.00 -0.04 -0.01 -0.04 2.63 2.55 2bazC1 MET 18 HG3 -0.00 0.06 -0.22 -0.04 2.56 2.36 2bazC1 MET 18 HE3 -0.00 -0.02 0.01 -0.04 2.10 2.05 2bazC1 GLU 19 H -0.01 0.16 0.31 -0.55 8.60 8.52 2bazC1 GLU 19 HA -0.01 0.13 0.82 -0.75 4.29 4.48 2bazC1 GLU 19 HB2 -0.03 0.04 0.15 -0.04 2.09 2.21 2bazC1 GLU 19 HB3 -0.04 -0.11 0.09 -0.04 1.99 1.89 2bazC1 GLU 19 HG2 -0.01 0.11 0.04 -0.04 2.34 2.44 2bazC1 GLU 19 HG3 -0.04 0.01 0.04 -0.04 2.34 2.31 2bazC1 GLN 20 H -0.01 -0.01 0.22 -0.55 8.47 8.12 2bazC1 GLN 20 HA -0.01 0.20 0.64 -0.75 4.36 4.43 2bazC1 GLN 20 HB2 0.00 -0.04 -0.04 -0.04 2.15 2.04 2bazC1 GLN 20 HB3 0.00 0.00 0.18 -0.04 2.02 2.16 2bazC1 GLN 20 HG2 -0.00 0.07 0.10 -0.04 2.40 2.52 2bazC1 GLN 20 HG3 -0.00 0.02 -0.67 -0.04 2.39 1.69 2bazC1 GLN 20 HE21 0.00 -0.03 -0.00 -0.04 6.97 6.90 2bazC1 GLN 20 HE22 0.00 0.02 0.03 -0.04 7.69 7.69 2bazC1 GLY 21 H -0.03 0.05 0.17 -0.55 8.43 8.07 2bazC1 GLY 21 HA2 -0.05 0.05 0.34 -0.51 4.01 3.84 2bazC1 GLY 21 HA3 -0.00 0.24 0.92 -0.51 4.01 4.65 2bazC1 ASP 22 H 0.01 -0.05 0.03 -0.55 8.40 7.84 2bazC1 ASP 22 HA 0.14 0.06 0.50 -0.75 4.63 4.57 2bazC1 ASP 22 HB2 0.04 0.00 0.08 -0.04 2.71 2.79 2bazC1 ASP 22 HB3 0.10 0.04 0.11 -0.04 2.70 2.91 2bazC1 TRP 23 H 0.49 0.02 0.17 -0.55 7.97 8.11 2bazC1 TRP 23 HA -0.14 0.17 0.50 -0.75 4.62 4.40 2bazC1 TRP 23 HB2 -0.01 -0.09 0.05 -0.04 3.23 3.14 2bazC1 TRP 23 HB3 -0.02 -0.01 -0.06 -0.04 3.23 3.10 2bazC1 TRP 23 HD1 -0.01 -0.05 0.08 -0.04 7.22 7.21 2bazC1 TRP 23 HE1 0.03 0.01 -0.02 -0.04 10.20 10.18 2bazC1 TRP 23 HE3 0.10 -0.05 -0.56 -0.04 7.59 7.04 2bazC1 TRP 23 HZ2 0.09 0.00 -0.06 -0.04 7.44 7.42 2bazC1 TRP 23 HZ3 0.18 0.05 -0.12 -0.04 7.13 7.20 2bazC1 TRP 23 HH2 0.16 -0.02 -0.12 -0.04 7.19 7.17 2bazC1 ILE 24 H -0.24 0.71 0.41 -0.55 8.25 8.58 2bazC1 ILE 24 HA 0.01 0.16 1.04 -0.75 4.18 4.64 2bazC1 ILE 24 HB -0.71 -0.05 0.12 -0.04 1.89 1.21 2bazC1 ILE 24 HG12 -0.09 0.01 -0.05 -0.04 1.49 1.32 2bazC1 ILE 24 HG13 -0.28 0.07 -0.13 -0.04 1.21 0.83 2bazC1 ILE 24 HG23 0.11 0.03 -0.10 -0.04 0.93 0.92 2bazC1 ILE 24 HD13 -0.21 -0.01 -0.01 -0.04 0.88 0.60 2bazC1 ASP 25 H 0.09 0.15 0.16 -0.55 8.40 8.25 2bazC1 ASP 25 HA 0.17 0.14 0.73 -0.75 4.63 4.92 2bazC1 ASP 25 HB2 0.07 0.00 0.13 -0.04 2.71 2.87 2bazC1 ASP 25 HB3 0.08 0.04 0.03 -0.04 2.70 2.80 2bazC1 LEU 26 H 0.16 0.57 0.37 -0.55 8.37 8.92 2bazC1 LEU 26 HA 0.10 0.21 0.78 -0.75 4.35 4.70 2bazC1 LEU 26 HB2 0.18 -0.10 -0.10 -0.04 1.64 1.58 2bazC1 LEU 26 HB3 0.10 0.03 -0.01 -0.04 1.64 1.72 2bazC1 LEU 26 HG 0.42 0.04 -0.24 -0.04 1.64 1.82 2bazC1 LEU 26 HD13 0.26 -0.02 -0.19 -0.04 0.93 0.94 2bazC1 LEU 26 HD23 0.01 0.05 -0.14 -0.04 0.89 0.77 2bazC1 ARG 27 H 0.03 0.30 0.13 -0.55 8.46 8.36 2bazC1 ARG 27 HA -0.04 0.15 1.06 -0.75 4.34 4.76 2bazC1 ARG 27 HB2 -0.00 -0.02 -0.15 -0.04 1.90 1.69 2bazC1 ARG 27 HB3 -0.02 0.01 -0.46 -0.04 1.80 1.29 2bazC1 ARG 27 HG2 0.01 -0.03 -0.49 -0.04 1.67 1.12 2bazC1 ARG 27 HG3 0.03 -0.17 -0.75 -0.04 1.67 0.74 2bazC1 ARG 27 HD2 0.01 -0.05 -0.11 -0.04 3.22 3.03 2bazC1 ARG 27 HD3 0.01 0.17 -0.10 -0.04 3.22 3.26 2bazC1 ALA 28 H -0.09 0.49 0.12 -0.55 8.40 8.37 2bazC1 ALA 28 HA -0.05 0.20 0.43 -0.75 4.34 4.17 2bazC1 ALA 28 HB3 -0.11 0.04 -0.00 -0.04 1.41 1.30 2bazC1 ALA 29 H -0.04 0.69 0.22 -0.55 8.40 8.72 2bazC1 ALA 29 HA -0.03 0.09 0.39 -0.75 4.34 4.04 2bazC1 ALA 29 HB3 -0.07 -0.03 -0.11 -0.04 1.41 1.16 2bazC1 GLU 30 H -0.04 0.27 -0.28 -0.55 8.60 8.01 2bazC1 GLU 30 HA -0.03 0.05 0.48 -0.75 4.29 4.03 2bazC1 GLU 30 HB2 -0.02 -0.04 0.11 -0.04 2.09 2.11 2bazC1 GLU 30 HB3 -0.03 0.08 -0.30 -0.04 1.99 1.69 2bazC1 GLU 30 HG2 -0.01 -0.12 -0.14 -0.04 2.34 2.03 2bazC1 GLU 30 HG3 -0.01 0.36 -0.32 -0.04 2.34 2.33 2bazC1 ASP 31 H -0.02 0.10 0.14 -0.55 8.40 8.07 2bazC1 ASP 31 HA -0.03 0.13 0.55 -0.75 4.63 4.53 2bazC1 ASP 31 HB2 -0.01 -0.02 0.15 -0.04 2.71 2.79 2bazC1 ASP 31 HB3 -0.01 0.04 -0.04 -0.04 2.70 2.65 2bazC1 VAL 32 H -0.04 0.68 0.32 -0.55 8.24 8.66 2bazC1 VAL 32 HA -0.02 0.14 0.85 -0.75 4.13 4.35 2bazC1 VAL 32 HB -0.05 -0.08 0.11 -0.04 2.12 2.05 2bazC1 VAL 32 HG13 -0.03 -0.00 -0.22 -0.04 0.97 0.68 2bazC1 VAL 32 HG23 -0.02 0.07 -0.23 -0.04 0.95 0.72 2bazC1 ALA 33 H -0.01 0.20 0.12 -0.55 8.40 8.16 2bazC1 ALA 33 HA -0.00 0.24 1.05 -0.75 4.34 4.87 2bazC1 ALA 33 HB3 -0.00 -0.00 0.06 -0.04 1.41 1.42 2bazC1 ILE 34 H -0.01 0.56 0.19 -0.55 8.25 8.44 2bazC1 ILE 34 HA -0.03 0.16 0.96 -0.75 4.18 4.52 2bazC1 ILE 34 HB -0.03 0.01 -0.04 -0.04 1.89 1.79 2bazC1 ILE 34 HG12 -0.05 0.06 -0.37 -0.04 1.49 1.09 2bazC1 ILE 34 HG13 -0.03 -0.08 -0.53 -0.04 1.21 0.53 2bazC1 ILE 34 HG23 -0.08 0.06 -0.20 -0.04 0.93 0.68 2bazC1 ILE 34 HD13 -0.04 0.01 -0.20 -0.04 0.88 0.61 2bazC1 LYS 35 H -0.03 0.13 0.07 -0.55 8.42 8.04 2bazC1 LYS 35 HA -0.02 0.02 0.58 -0.75 4.32 4.14 2bazC1 LYS 35 HB2 -0.01 0.02 0.05 -0.04 1.87 1.88 2bazC1 LYS 35 HB3 -0.01 0.06 0.03 -0.04 1.79 1.83 2bazC1 LYS 35 HG2 -0.01 -0.01 0.01 -0.04 1.46 1.41 2bazC1 LYS 35 HG3 -0.01 -0.02 -0.04 -0.04 1.46 1.36 2bazC1 LYS 35 HD2 0.00 0.01 0.00 -0.04 1.69 1.66 2bazC1 LYS 35 HD3 0.00 0.03 0.00 -0.04 1.68 1.67 2bazC1 LYS 35 HE2 0.00 -0.00 -0.02 -0.04 2.99 2.93 2bazC1 LYS 35 HE3 0.00 0.00 -0.00 -0.04 2.99 2.95 2bazC1 LYS 36 H -0.02 0.03 0.02 -0.55 8.42 7.89 2bazC1 LYS 36 HA -0.04 0.03 -0.01 -0.75 4.32 3.54 2bazC1 LYS 36 HB2 -0.00 -0.12 0.07 -0.04 1.87 1.77 2bazC1 LYS 36 HB3 -0.00 0.00 0.02 -0.04 1.79 1.77 2bazC1 LYS 36 HG2 0.02 0.06 -0.21 -0.04 1.46 1.28 2bazC1 LYS 36 HG3 0.02 0.14 -0.21 -0.04 1.46 1.36 2bazC1 LYS 36 HD2 0.01 -0.05 0.04 -0.04 1.69 1.65 2bazC1 LYS 36 HD3 0.02 -0.02 -0.03 -0.04 1.68 1.60 2bazC1 LYS 36 HE2 0.03 -0.04 0.01 -0.04 2.99 2.95 2bazC1 LYS 36 HE3 0.04 0.01 -0.02 -0.04 2.99 2.98 2bazC1 ASP 37 H -0.11 0.31 0.16 -0.55 8.40 8.21 2bazC1 ASP 37 HA -0.31 0.10 0.39 -0.75 4.63 4.05 2bazC1 ASP 37 HB2 0.04 0.07 -0.12 -0.04 2.71 2.66 2bazC1 ASP 37 HB3 0.15 -0.04 0.18 -0.04 2.70 2.95 2bazC1 GLU 38 H -0.29 0.35 -0.13 -0.55 8.60 7.99 2bazC1 GLU 38 HA 0.02 0.14 0.90 -0.75 4.29 4.59 2bazC1 GLU 38 HB2 -0.05 0.09 -0.05 -0.04 2.09 2.03 2bazC1 GLU 38 HB3 0.01 -0.01 0.08 -0.04 1.99 2.02 2bazC1 GLU 38 HG2 0.03 -0.03 0.06 -0.04 2.34 2.37 2bazC1 GLU 38 HG3 -0.00 0.16 -0.30 -0.04 2.34 2.17 2bazC1 PHE 39 H 0.19 0.13 0.19 -0.55 8.34 8.30 2bazC1 PHE 39 HA 0.02 0.32 1.11 -0.75 4.62 5.32 2bazC1 PHE 39 HB2 0.20 0.00 -0.03 -0.04 3.15 3.29 2bazC1 PHE 39 HB3 0.07 -0.03 0.08 -0.04 3.06 3.14 2bazC1 PHE 39 HD2 0.10 0.01 -0.21 -0.04 7.28 7.14 2bazC1 PHE 39 HE2 -0.01 -0.05 -0.19 -0.04 7.38 7.10 2bazC1 PHE 39 HZ -0.02 -0.03 -0.11 -0.04 7.32 7.11 2bazC1 LYS 40 H -1.20 0.57 0.27 -0.55 8.42 7.51 2bazC1 LYS 40 HA -0.27 0.04 0.59 -0.75 4.32 3.93 2bazC1 LYS 40 HB2 -0.17 -0.01 -0.14 -0.04 1.87 1.51 2bazC1 LYS 40 HB3 -0.12 -0.01 -0.20 -0.04 1.79 1.42 2bazC1 LYS 40 HG2 -0.06 0.36 0.03 -0.04 1.46 1.74 2bazC1 LYS 40 HG3 -0.06 0.01 -0.14 -0.04 1.46 1.24 2bazC1 LYS 40 HD2 -0.04 -0.01 -0.02 -0.04 1.69 1.58 2bazC1 LYS 40 HD3 -0.02 -0.01 0.11 -0.04 1.68 1.72 2bazC1 LYS 40 HE2 -0.02 -0.06 0.00 -0.04 2.99 2.88 2bazC1 LYS 40 HE3 -0.00 -0.05 0.05 -0.04 2.99 2.95 2bazC1 LEU 41 H -0.15 0.19 0.09 -0.55 8.37 7.94 2bazC1 LEU 41 HA -0.10 0.05 0.60 -0.75 4.35 4.15 2bazC1 LEU 41 HB2 -0.01 0.01 0.16 -0.04 1.64 1.76 2bazC1 LEU 41 HB3 0.05 0.02 -0.09 -0.04 1.64 1.58 2bazC1 LEU 41 HG 0.25 -0.02 -0.05 -0.04 1.64 1.77 2bazC1 LEU 41 HD13 -0.18 0.01 -0.04 -0.04 0.93 0.68 2bazC1 LEU 41 HD23 0.11 -0.01 -0.13 -0.04 0.89 0.82 2bazC1 VAL 42 H 0.13 0.62 0.23 -0.55 8.24 8.67 2bazC1 VAL 42 HA 0.09 0.16 0.61 -0.75 4.13 4.24 2bazC1 VAL 42 HB 0.24 -0.06 0.16 -0.04 2.12 2.42 2bazC1 VAL 42 HG13 -0.02 0.04 -0.12 -0.04 0.97 0.83 2bazC1 VAL 42 HG23 0.07 0.03 -0.02 -0.04 0.95 0.99 2bazC1 PRO 43 HA -0.50 0.16 0.59 -0.51 4.44 4.17 2bazC1 PRO 43 HB2 -0.19 -0.07 0.07 -0.04 2.28 2.05 2bazC1 PRO 43 HB3 0.01 0.09 0.10 -0.04 2.02 2.17 2bazC1 PRO 43 HG2 -0.02 -0.16 0.11 -0.04 2.03 1.91 2bazC1 PRO 43 HG3 0.03 0.09 0.05 -0.04 2.03 2.16 2bazC1 PRO 43 HD2 0.05 0.08 0.24 -0.04 3.68 4.01 2bazC1 PRO 43 HD3 0.17 0.32 0.26 -0.04 3.65 4.36 2bazC1 LEU 44 H -0.24 0.55 0.29 -0.55 8.37 8.42 2bazC1 LEU 44 HA -0.02 0.36 0.77 -0.75 4.35 4.71 2bazC1 LEU 44 HB2 0.08 -0.01 -0.08 -0.04 1.64 1.59 2bazC1 LEU 44 HB3 0.05 -0.04 0.02 -0.04 1.64 1.63 2bazC1 LEU 44 HG 0.14 0.03 -0.36 -0.04 1.64 1.41 2bazC1 LEU 44 HD13 0.34 -0.02 -0.36 -0.04 0.93 0.85 2bazC1 LEU 44 HD23 0.07 -0.00 -0.41 -0.04 0.89 0.50 2bazC1 GLY 45 H -0.16 0.04 0.02 -0.55 8.43 7.78 2bazC1 GLY 45 HA2 -0.12 -0.00 0.34 -0.51 4.01 3.71 2bazC1 GLY 45 HA3 -0.02 0.07 0.36 -0.51 4.01 3.92 2bazC1 VAL 46 H 0.03 0.05 -0.19 -0.55 8.24 7.58 2bazC1 VAL 46 HA -0.10 0.37 1.08 -0.75 4.13 4.72 2bazC1 VAL 46 HB -0.59 0.02 -0.06 -0.04 2.12 1.45 2bazC1 VAL 46 HG13 -0.17 0.04 -0.17 -0.04 0.97 0.62 2bazC1 VAL 46 HG23 -0.48 -0.02 -0.15 -0.04 0.95 0.27 2bazC1 ALA 47 H -0.46 0.59 0.28 -0.55 8.40 8.26 2bazC1 ALA 47 HA -0.38 0.21 0.69 -0.75 4.34 4.11 2bazC1 ALA 47 HB3 -0.89 0.00 -0.23 -0.04 1.41 0.24 2bazC1 MET 48 H -0.10 0.30 0.16 -0.55 8.47 8.28 2bazC1 MET 48 HA -0.23 0.32 1.08 -0.75 4.52 4.93 2bazC1 MET 48 HB2 -0.18 -0.04 -0.08 -0.04 2.15 1.81 2bazC1 MET 48 HB3 -0.12 0.01 -0.20 -0.04 2.03 1.69 2bazC1 MET 48 HG2 -0.34 0.06 -0.20 -0.04 2.63 2.11 2bazC1 MET 48 HG3 -0.67 -0.10 -0.45 -0.04 2.56 1.30 2bazC1 MET 48 HE3 -0.01 0.01 -0.18 -0.04 2.10 1.88 2bazC1 GLU 49 H -0.08 0.54 0.17 -0.55 8.60 8.69 2bazC1 GLU 49 HA 0.01 0.20 0.89 -0.75 4.29 4.63 2bazC1 GLU 49 HB2 -0.05 0.04 0.05 -0.04 2.09 2.09 2bazC1 GLU 49 HB3 -0.04 -0.16 0.25 -0.04 1.99 2.00 2bazC1 GLU 49 HG2 -0.00 0.15 -0.13 -0.04 2.34 2.31 2bazC1 GLU 49 HG3 -0.00 0.04 0.06 -0.04 2.34 2.40 2bazC1 LEU 50 H 0.09 0.21 -0.09 -0.55 8.37 8.03 2bazC1 LEU 50 HA 0.05 0.06 0.38 -0.75 4.35 4.08 2bazC1 LEU 50 HB2 0.12 -0.02 -0.10 -0.04 1.64 1.60 2bazC1 LEU 50 HB3 0.12 0.02 -0.10 -0.04 1.64 1.64 2bazC1 LEU 50 HG 0.23 0.05 -0.19 -0.04 1.64 1.68 2bazC1 LEU 50 HD13 0.18 -0.04 -0.29 -0.04 0.93 0.74 2bazC1 LEU 50 HD23 0.23 -0.01 -0.20 -0.04 0.89 0.88 2bazC1 PRO 51 HA -0.01 0.07 0.47 -0.51 4.44 4.46 2bazC1 PRO 51 HB2 -0.30 -0.00 -0.09 -0.04 2.28 1.85 2bazC1 PRO 51 HB3 -0.16 0.01 0.07 -0.04 2.02 1.90 2bazC1 PRO 51 HG2 -0.38 0.01 -0.06 -0.04 2.03 1.56 2bazC1 PRO 51 HG3 -0.13 0.23 -0.07 -0.04 2.03 2.01 2bazC1 PRO 51 HD2 -0.05 0.02 0.06 -0.04 3.68 3.66 2bazC1 PRO 51 HD3 -0.03 0.10 0.10 -0.04 3.65 3.79 2bazC1 GLU 52 H 0.05 0.10 0.16 -0.55 8.60 8.37 2bazC1 GLU 52 HA 0.08 0.03 0.46 -0.75 4.29 4.10 2bazC1 GLY 53 H 0.07 0.11 0.21 -0.55 8.43 8.27 2bazC1 GLY 53 HA2 0.00 -0.02 0.38 -0.51 4.01 3.86 2bazC1 GLY 53 HA3 0.02 0.13 0.58 -0.51 4.01 4.23 2bazC1 TYR 54 H 0.22 0.40 -0.17 -0.55 8.29 8.19 2bazC1 TYR 54 HA -0.01 0.19 1.07 -0.75 4.56 5.06 2bazC1 TYR 54 HB2 0.01 0.16 -0.07 -0.04 3.06 3.12 2bazC1 TYR 54 HB3 -0.00 -0.03 0.03 -0.04 2.98 2.94 2bazC1 TYR 54 HD2 -0.02 0.05 -0.43 -0.04 7.15 6.71 2bazC1 TYR 54 HE2 -0.02 -0.00 -0.12 -0.04 6.85 6.67 2bazC1 GLU 55 H 0.10 0.54 0.37 -0.55 8.60 9.07 2bazC1 GLU 55 HA 0.08 0.14 0.77 -0.75 4.29 4.53 2bazC1 GLU 55 HB2 0.06 0.04 0.03 -0.04 2.09 2.18 2bazC1 GLU 55 HB3 0.04 -0.09 -0.14 -0.04 1.99 1.76 2bazC1 GLU 55 HG2 -0.01 0.17 -0.10 -0.04 2.34 2.36 2bazC1 GLU 55 HG3 0.06 0.01 -0.35 -0.04 2.34 2.02 2bazC1 ALA 56 H 0.04 0.60 0.38 -0.55 8.40 8.87 2bazC1 ALA 56 HA 0.04 0.33 1.25 -0.75 4.34 5.20 2bazC1 ALA 56 HB3 0.22 -0.02 0.00 -0.04 1.41 1.57 2bazC1 HIS 57 H 0.05 0.53 0.40 -0.55 8.41 8.85 2bazC1 HIS 57 HA 0.05 0.43 1.09 -0.75 4.63 5.44 2bazC1 HIS 57 HB2 0.05 -0.05 0.08 -0.04 3.26 3.30 2bazC1 HIS 57 HB3 0.23 0.01 0.01 -0.04 3.20 3.41 2bazC1 HIS 57 HD2 0.01 0.13 -0.57 -0.04 6.97 6.49 2bazC1 HIS 57 HE1 0.04 -0.00 -0.10 -0.04 7.75 7.64 2bazC1 VAL 58 H 0.20 0.53 0.31 -0.55 8.24 8.73 2bazC1 VAL 58 HA 0.51 0.37 1.20 -0.75 4.13 5.46 2bazC1 VAL 58 HB 0.14 -0.12 0.11 -0.04 2.12 2.21 2bazC1 VAL 58 HG13 0.37 0.00 -0.21 -0.04 0.97 1.10 2bazC1 VAL 58 HG23 0.20 -0.00 -0.30 -0.04 0.95 0.81 2bazC1 VAL 59 H 0.44 0.59 0.38 -0.55 8.24 9.10 2bazC1 VAL 59 HA 0.21 0.23 0.97 -0.75 4.13 4.79 2bazC1 VAL 59 HB 0.05 0.07 0.18 -0.04 2.12 2.37 2bazC1 VAL 59 HG13 0.19 -0.01 -0.16 -0.04 0.97 0.95 2bazC1 VAL 59 HG23 -0.17 0.03 -0.08 -0.04 0.95 0.69 2bazC1 PRO 60 HA 0.16 0.10 0.71 -0.51 4.44 4.90 2bazC1 PRO 60 HB2 0.17 0.08 0.09 -0.04 2.28 2.58 2bazC1 PRO 60 HB3 0.40 0.04 0.13 -0.04 2.02 2.54 2bazC1 PRO 60 HG2 0.13 0.03 0.09 -0.04 2.03 2.24 2bazC1 PRO 60 HG3 0.22 -0.05 0.14 -0.04 2.03 2.30 2bazC1 PRO 60 HD2 0.14 0.19 0.34 -0.04 3.68 4.31 2bazC1 PRO 60 HD3 0.31 0.10 0.18 -0.04 3.65 4.19 2bazC1 ARG 61 H 0.04 0.20 0.05 -0.55 8.46 8.19 2bazC1 ARG 61 HA -0.00 0.15 0.48 -0.75 4.34 4.21 2bazC1 ARG 61 HB2 0.05 -0.04 -0.07 -0.04 1.90 1.79 2bazC1 ARG 61 HB3 0.03 -0.03 0.03 -0.04 1.80 1.78 2bazC1 ARG 61 HG2 0.06 0.06 -0.23 -0.04 1.67 1.51 2bazC1 ARG 61 HG3 0.04 -0.05 -0.32 -0.04 1.67 1.29 2bazC1 ARG 61 HD2 0.04 0.03 -0.19 -0.04 3.22 3.07 2bazC1 ARG 61 HD3 0.05 0.09 -0.31 -0.04 3.22 3.01 2bazC1 SER 62 H -0.02 0.17 0.11 -0.55 8.46 8.18 2bazC1 SER 62 HA 0.01 0.15 0.36 -0.75 4.49 4.26 2bazC1 SER 62 HB2 -0.01 0.04 0.06 -0.04 3.95 4.00 2bazC1 SER 62 HB3 -0.04 0.06 0.11 -0.04 3.93 4.02 2bazC1 SER 63 H 0.03 0.07 -0.28 -0.55 8.46 7.72 2bazC1 SER 63 HA 0.03 0.19 0.75 -0.75 4.49 4.71 2bazC1 SER 63 HB2 -0.01 0.03 0.12 -0.04 3.95 4.04 2bazC1 SER 63 HB3 0.01 0.01 0.02 -0.04 3.93 3.92 2bazC1 THR 64 H 0.08 0.44 -0.45 -0.55 8.28 7.80 2bazC1 THR 64 HA 0.20 0.08 0.39 -0.75 4.39 4.31 2bazC1 THR 64 HB 0.14 0.11 0.12 -0.04 4.32 4.65 2bazC1 THR 64 HG23 0.12 0.02 -0.07 -0.04 1.22 1.25 2bazC1 TYR 65 H 0.21 0.20 -0.11 -0.55 8.29 8.05 2bazC1 TYR 65 HA 0.11 0.03 0.53 -0.75 4.56 4.47 2bazC1 TYR 65 HB2 0.08 0.10 0.09 -0.04 3.06 3.29 2bazC1 TYR 65 HB3 0.04 -0.01 0.08 -0.04 2.98 3.05 2bazC1 TYR 65 HD2 0.06 0.06 -0.28 -0.04 7.15 6.95 2bazC1 TYR 65 HE2 0.05 0.03 -0.11 -0.04 6.85 6.77 2bazC1 LYS 66 H 0.11 0.09 -0.18 -0.55 8.42 7.89 2bazC1 LYS 66 HA -0.03 0.05 0.35 -0.75 4.32 3.93 2bazC1 LYS 66 HB2 0.06 -0.02 0.11 -0.04 1.87 1.97 2bazC1 LYS 66 HB3 -0.02 0.06 0.10 -0.04 1.79 1.88 2bazC1 LYS 66 HG2 -0.06 0.05 -0.15 -0.04 1.46 1.26 2bazC1 LYS 66 HG3 -0.00 -0.01 0.04 -0.04 1.46 1.45 2bazC1 LYS 66 HD2 -0.01 -0.00 -0.01 -0.04 1.69 1.62 2bazC1 LYS 66 HD3 0.01 -0.02 0.01 -0.04 1.68 1.64 2bazC1 LYS 66 HE2 -0.03 -0.01 0.02 -0.04 2.99 2.93 2bazC1 LYS 66 HE3 -0.05 0.02 -0.04 -0.04 2.99 2.88 2bazC1 ASN 67 H -0.15 0.39 -0.23 -0.55 8.53 8.00 2bazC1 ASN 67 HA -0.34 0.09 0.57 -0.75 4.76 4.32 2bazC1 ASN 67 HB2 -0.49 0.06 0.14 -0.04 2.88 2.55 2bazC1 ASN 67 HB3 -1.26 -0.02 0.00 -0.04 2.79 1.47 2bazC1 ASN 67 HD21 -0.10 -0.06 -0.00 -0.04 7.03 6.82 2bazC1 ASN 67 HD22 -0.12 -0.00 -0.03 -0.04 7.74 7.55 2bazC1 PHE 68 H -0.12 0.53 0.06 -0.55 8.34 8.27 2bazC1 PHE 68 HA -0.08 0.24 1.05 -0.75 4.62 5.08 2bazC1 PHE 68 HB2 -0.04 0.04 0.06 -0.04 3.15 3.17 2bazC1 PHE 68 HB3 -0.04 -0.07 0.05 -0.04 3.06 2.96 2bazC1 PHE 68 HD2 -0.05 0.08 0.05 -0.04 7.28 7.31 2bazC1 PHE 68 HE2 -0.04 0.03 0.07 -0.04 7.38 7.39 2bazC1 PHE 68 HZ -0.03 -0.04 0.02 -0.04 7.32 7.22 2bazC1 GLY 69 H -0.32 0.61 0.09 -0.55 8.43 8.26 2bazC1 GLY 69 HA2 -1.00 0.07 0.35 -0.51 4.01 2.92 2bazC1 GLY 69 HA3 -0.23 0.02 0.34 -0.51 4.01 3.63 2bazC1 VAL 70 H 0.12 0.11 -0.19 -0.55 8.24 7.73 2bazC1 VAL 70 HA 0.21 0.33 1.19 -0.75 4.13 5.10 2bazC1 VAL 70 HB 0.23 -0.05 -0.07 -0.04 2.12 2.19 2bazC1 VAL 70 HG13 0.09 0.04 -0.32 -0.04 0.97 0.74 2bazC1 VAL 70 HG23 0.26 -0.02 -0.22 -0.04 0.95 0.93 2bazC1 ILE 71 H 0.27 0.52 0.35 -0.55 8.25 8.84 2bazC1 ILE 71 HA 0.25 0.15 0.84 -0.75 4.18 4.66 2bazC1 ILE 71 HB 0.11 0.03 0.05 -0.04 1.89 2.03 2bazC1 ILE 71 HG12 0.29 0.12 0.06 -0.04 1.49 1.92 2bazC1 ILE 71 HG13 0.18 -0.08 -0.24 -0.04 1.21 1.03 2bazC1 ILE 71 HG23 0.15 0.00 -0.14 -0.04 0.93 0.90 2bazC1 ILE 71 HD13 0.05 0.01 -0.09 -0.04 0.88 0.81 2bazC1 GLN 72 H 0.11 0.18 0.15 -0.55 8.47 8.37 2bazC1 GLN 72 HA -0.33 0.40 0.82 -0.75 4.36 4.50 2bazC1 GLN 72 HB2 -0.01 -0.00 0.08 -0.04 2.15 2.18 2bazC1 GLN 72 HB3 -0.02 0.07 0.17 -0.04 2.02 2.20 2bazC1 GLN 72 HG2 -0.20 -0.22 -0.14 -0.04 2.40 1.80 2bazC1 GLN 72 HG3 -0.88 0.06 -0.04 -0.04 2.39 1.49 2bazC1 GLN 72 HE21 0.14 0.02 -0.12 -0.04 6.97 6.97 2bazC1 GLN 72 HE22 -0.10 -0.02 -0.03 -0.04 7.69 7.49 2bazC1 THR 73 H 0.01 0.52 0.19 -0.55 8.28 8.46 2bazC1 THR 73 HA 0.00 0.08 0.30 -0.75 4.39 4.01 2bazC1 THR 73 HB -0.03 0.01 -0.02 -0.04 4.32 4.24 2bazC1 THR 73 HG23 0.21 0.02 -0.10 -0.04 1.22 1.30 2bazC1 ASN 74 H -0.05 0.09 -0.29 -0.55 8.53 7.73 2bazC1 ASN 74 HA -0.05 0.20 0.70 -0.75 4.76 4.85 2bazC1 ASN 74 HB2 -0.05 0.05 0.11 -0.04 2.88 2.95 2bazC1 ASN 74 HB3 -0.04 -0.03 0.00 -0.04 2.79 2.68 2bazC1 ASN 74 HD21 -0.04 -0.01 -0.06 -0.04 7.03 6.88 2bazC1 ASN 74 HD22 -0.06 0.01 -0.01 -0.04 7.74 7.64 2bazC1 SER 75 H -0.02 0.44 -0.51 -0.55 8.46 7.82 2bazC1 SER 75 HA 0.00 0.04 0.39 -0.75 4.49 4.17 2bazC1 SER 75 HB2 -0.02 0.23 0.23 -0.04 3.95 4.34 2bazC1 SER 75 HB3 -0.00 -0.04 0.05 -0.04 3.93 3.90 2bazC1 MET 76 H -0.02 0.67 0.26 -0.55 8.47 8.84 2bazC1 MET 76 HA 0.07 0.29 0.92 -0.75 4.52 5.05 2bazC1 MET 76 HB2 0.04 -0.01 -0.06 -0.04 2.15 2.07 2bazC1 MET 76 HB3 -0.03 -0.03 0.11 -0.04 2.03 2.05 2bazC1 MET 76 HG2 -0.07 0.07 -0.26 -0.04 2.63 2.33 2bazC1 MET 76 HG3 0.14 -0.01 -0.05 -0.04 2.56 2.60 2bazC1 MET 76 HE3 0.35 -0.01 -0.09 -0.04 2.10 2.31 2bazC1 GLY 77 H 0.07 0.58 0.30 -0.55 8.43 8.83 2bazC1 GLY 77 HA2 -0.06 0.10 0.68 -0.51 4.01 4.22 2bazC1 GLY 77 HA3 -0.04 0.01 0.34 -0.51 4.01 3.82 2bazC1 VAL 78 H -0.12 0.19 0.20 -0.55 8.24 7.97 2bazC1 VAL 78 HA -0.00 0.36 1.06 -0.75 4.13 4.80 2bazC1 VAL 78 HB -0.09 -0.04 0.18 -0.04 2.12 2.13 2bazC1 VAL 78 HG13 -0.00 -0.02 -0.16 -0.04 0.97 0.75 2bazC1 VAL 78 HG23 -0.14 0.03 -0.13 -0.04 0.95 0.67 2bazC1 ILE 79 H -0.11 0.75 0.30 -0.55 8.25 8.64 2bazC1 ILE 79 HA -0.32 0.14 0.98 -0.75 4.18 4.23 2bazC1 ILE 79 HB -0.36 -0.10 0.15 -0.04 1.89 1.54 2bazC1 ILE 79 HG12 -0.64 0.02 -0.22 -0.04 1.49 0.61 2bazC1 ILE 79 HG13 -2.33 0.00 -0.11 -0.04 1.21 -1.27 2bazC1 ILE 79 HG23 -0.28 0.04 -0.03 -0.04 0.93 0.62 2bazC1 ILE 79 HD13 -0.79 0.03 -0.16 -0.04 0.88 -0.08 2bazC1 ASP 80 H -0.08 0.15 0.18 -0.55 8.40 8.10 2bazC1 ASP 80 HA 0.02 0.18 0.72 -0.75 4.63 4.79 2bazC1 ASP 80 HB2 -0.01 0.09 0.09 -0.04 2.71 2.83 2bazC1 ASP 80 HB3 0.02 -0.04 0.12 -0.04 2.70 2.76 2bazC1 GLU 81 H 0.06 0.26 0.26 -0.55 8.60 8.63 2bazC1 GLU 81 HA 0.10 0.08 0.30 -0.75 4.29 4.01 2bazC1 GLU 81 HB2 0.07 0.07 0.01 -0.04 2.09 2.20 2bazC1 GLU 81 HB3 0.08 0.32 0.24 -0.04 1.99 2.58 2bazC1 GLU 81 HG2 0.04 -0.12 0.11 -0.04 2.34 2.33 2bazC1 GLU 81 HG3 0.04 0.03 -0.21 -0.04 2.34 2.17 2bazC1 SER 82 H 0.06 -0.01 -0.33 -0.55 8.46 7.64 2bazC1 SER 82 HA 0.04 0.12 0.43 -0.75 4.49 4.33 2bazC1 SER 82 HB2 0.04 0.01 0.08 -0.04 3.95 4.04 2bazC1 SER 82 HB3 0.04 -0.00 0.06 -0.04 3.93 3.99 2bazC1 TYR 83 H 0.17 0.46 -0.36 -0.55 8.29 8.01 2bazC1 TYR 83 HA 0.01 -0.02 0.57 -0.75 4.56 4.37 2bazC1 TYR 83 HB2 -0.03 -0.14 0.17 -0.04 3.06 3.02 2bazC1 TYR 83 HB3 -0.00 0.13 0.25 -0.04 2.98 3.32 2bazC1 TYR 83 HD2 0.00 -0.02 0.06 -0.04 7.15 7.15 2bazC1 TYR 83 HE2 0.11 0.01 -0.17 -0.04 6.85 6.76 2bazC1 LYS 84 H -0.03 0.41 -0.01 -0.55 8.42 8.24 2bazC1 LYS 84 HA -0.09 0.40 0.92 -0.75 4.32 4.80 2bazC1 LYS 84 HB2 -0.03 -0.08 0.18 -0.04 1.87 1.89 2bazC1 LYS 84 HB3 0.02 0.14 -0.04 -0.04 1.79 1.86 2bazC1 LYS 84 HG2 0.00 0.07 -0.01 -0.04 1.46 1.49 2bazC1 LYS 84 HG3 -0.03 -0.09 -0.11 -0.04 1.46 1.19 2bazC1 LYS 84 HD2 -0.00 -0.05 0.02 -0.04 1.69 1.62 2bazC1 LYS 84 HD3 0.02 0.16 0.02 -0.04 1.68 1.84 2bazC1 LYS 84 HE2 -0.01 -0.05 -0.02 -0.04 2.99 2.88 2bazC1 LYS 84 HE3 0.00 -0.03 -0.01 -0.04 2.99 2.91 2bazC1 GLY 85 H -0.21 0.04 0.03 -0.55 8.43 7.75 2bazC1 GLY 85 HA2 -0.09 0.13 0.47 -0.51 4.01 4.02 2bazC1 GLY 85 HA3 -0.11 -0.03 0.33 -0.51 4.01 3.69 2bazC1 ASP 86 H -0.07 0.14 0.13 -0.55 8.40 8.05 2bazC1 ASP 86 HA -0.14 0.17 0.33 -0.75 4.63 4.24 2bazC1 ASP 86 HB2 -0.04 0.01 0.10 -0.04 2.71 2.74 2bazC1 ASP 86 HB3 -0.01 -0.01 0.01 -0.04 2.70 2.64 2bazC1 ASN 87 H -0.08 -0.02 -0.42 -0.55 8.53 7.47 2bazC1 ASN 87 HA 0.16 0.28 0.82 -0.75 4.76 5.27 2bazC1 ASN 87 HB2 0.06 -0.04 -0.00 -0.04 2.88 2.85 2bazC1 ASN 87 HB3 0.16 0.01 0.16 -0.04 2.79 3.08 2bazC1 ASN 87 HD21 0.13 0.01 -0.03 -0.04 7.03 7.09 2bazC1 ASN 87 HD22 0.22 -0.01 0.03 -0.04 7.74 7.93 2bazC1 ASP 88 H -0.31 0.42 -0.43 -0.55 8.40 7.53 2bazC1 ASP 88 HA -0.16 0.15 0.66 -0.75 4.63 4.53 2bazC1 ASP 88 HB2 -0.61 0.17 0.00 -0.04 2.71 2.23 2bazC1 ASP 88 HB3 -2.31 0.08 0.06 -0.04 2.70 0.48 2bazC1 PHE 89 H 0.37 0.27 -0.29 -0.55 8.34 8.13 2bazC1 PHE 89 HA 0.10 0.26 0.55 -0.75 4.62 4.79 2bazC1 PHE 89 HB2 0.10 -0.01 -0.01 -0.04 3.15 3.19 2bazC1 PHE 89 HB3 -0.16 -0.07 -0.00 -0.04 3.06 2.79 2bazC1 PHE 89 HD2 -0.03 -0.02 -0.32 -0.04 7.28 6.88 2bazC1 PHE 89 HE2 -0.04 0.03 -0.25 -0.04 7.38 7.08 2bazC1 PHE 89 HZ -0.03 0.07 -0.22 -0.04 7.32 7.09 2bazC1 TRP 90 H 0.34 0.54 0.32 -0.55 7.97 8.62 2bazC1 TRP 90 HA 0.26 0.13 0.64 -0.75 4.62 4.89 2bazC1 TRP 90 HB2 -0.02 -0.08 0.05 -0.04 3.23 3.14 2bazC1 TRP 90 HB3 0.05 0.02 -0.03 -0.04 3.23 3.23 2bazC1 TRP 90 HD1 0.17 0.08 -0.16 -0.04 7.22 7.27 2bazC1 TRP 90 HE1 0.05 0.11 0.04 -0.04 10.20 10.36 2bazC1 TRP 90 HE3 -0.08 -0.02 -0.15 -0.04 7.59 7.30 2bazC1 TRP 90 HZ2 -0.12 0.03 -0.11 -0.04 7.44 7.20 2bazC1 TRP 90 HZ3 -0.54 -0.01 -0.16 -0.04 7.13 6.38 2bazC1 TRP 90 HH2 -0.48 -0.01 -0.14 -0.04 7.19 6.52 2bazC1 PHE 91 H 0.38 0.27 0.17 -0.55 8.34 8.61 2bazC1 PHE 91 HA 0.20 0.19 0.76 -0.75 4.62 5.02 2bazC1 PHE 91 HB2 0.11 -0.01 -0.11 -0.04 3.15 3.09 2bazC1 PHE 91 HB3 0.11 -0.05 -0.25 -0.04 3.06 2.83 2bazC1 PHE 91 HD2 0.15 0.03 -0.41 -0.04 7.28 7.01 2bazC1 PHE 91 HE2 0.16 0.06 -0.10 -0.04 7.38 7.46 2bazC1 PHE 91 HZ 0.11 -0.01 -0.07 -0.04 7.32 7.31 2bazC1 PHE 92 H 0.36 0.67 0.12 -0.55 8.34 8.93 2bazC1 PHE 92 HA 0.13 0.18 0.77 -0.75 4.62 4.96 2bazC1 PHE 92 HB2 0.11 -0.01 -0.18 -0.04 3.15 3.04 2bazC1 PHE 92 HB3 0.07 0.02 0.06 -0.04 3.06 3.16 2bazC1 PHE 92 HD2 0.06 -0.04 -0.18 -0.04 7.28 7.09 2bazC1 PHE 92 HE2 0.07 -0.03 -0.20 -0.04 7.38 7.17 2bazC1 PHE 92 HZ 0.10 -0.04 -0.25 -0.04 7.32 7.08 2bazC1 PRO 93 HA -0.10 0.08 0.53 -0.51 4.44 4.44 2bazC1 PRO 93 HB2 0.24 -0.02 0.06 -0.04 2.28 2.51 2bazC1 PRO 93 HB3 0.17 0.07 0.03 -0.04 2.02 2.25 2bazC1 PRO 93 HG2 -0.21 -0.14 0.14 -0.04 2.03 1.78 2bazC1 PRO 93 HG3 -0.04 0.07 0.03 -0.04 2.03 2.05 2bazC1 PRO 93 HD2 -0.21 0.12 0.14 -0.04 3.68 3.69 2bazC1 PRO 93 HD3 0.02 0.22 -0.05 -0.04 3.65 3.79 2bazC1 ALA 94 H -0.30 0.63 0.46 -0.55 8.40 8.65 2bazC1 ALA 94 HA -0.04 0.28 0.98 -0.75 4.34 4.81 2bazC1 ALA 94 HB3 0.21 0.01 -0.00 -0.04 1.41 1.59 2bazC1 TYR 95 H 0.22 0.54 0.34 -0.55 8.29 8.84 2bazC1 TYR 95 HA 0.14 0.24 0.94 -0.75 4.56 5.13 2bazC1 TYR 95 HB2 0.22 -0.06 -0.06 -0.04 3.06 3.12 2bazC1 TYR 95 HB3 0.12 -0.05 0.10 -0.04 2.98 3.10 2bazC1 TYR 95 HD2 0.16 -0.07 -0.24 -0.04 7.15 6.96 2bazC1 TYR 95 HE2 0.07 -0.01 -0.16 -0.04 6.85 6.71 2bazC1 ALA 96 H -0.33 0.55 0.21 -0.55 8.40 8.29 2bazC1 ALA 96 HA 0.03 0.22 0.88 -0.75 4.34 4.72 2bazC1 ALA 96 HB3 -0.07 0.09 -0.03 -0.04 1.41 1.36 2bazC1 LEU 97 H 0.10 0.77 0.38 -0.55 8.37 9.08 2bazC1 LEU 97 HA 0.09 0.06 0.79 -0.75 4.35 4.54 2bazC1 LEU 97 HB2 0.28 0.10 0.12 -0.04 1.64 2.10 2bazC1 LEU 97 HB3 0.18 -0.04 0.19 -0.04 1.64 1.92 2bazC1 LEU 97 HG 0.22 -0.03 -0.01 -0.04 1.64 1.78 2bazC1 LEU 97 HD13 0.27 -0.00 -0.05 -0.04 0.93 1.11 2bazC1 LEU 97 HD23 0.34 -0.01 -0.11 -0.04 0.89 1.07 2bazC1 ARG 98 H -0.00 0.33 -0.18 -0.55 8.46 8.05 2bazC1 ARG 98 HA 0.01 0.01 0.49 -0.75 4.34 4.10 2bazC1 ARG 98 HB2 -0.00 -0.03 0.12 -0.04 1.90 1.94 2bazC1 ARG 98 HB3 0.02 0.08 -0.13 -0.04 1.80 1.73 2bazC1 ARG 98 HG2 -0.04 -0.08 -0.11 -0.04 1.67 1.40 2bazC1 ARG 98 HG3 -0.02 0.19 -0.48 -0.04 1.67 1.31 2bazC1 ARG 98 HD2 -0.04 0.02 -0.05 -0.04 3.22 3.11 2bazC1 ARG 98 HD3 -0.05 -0.05 -0.07 -0.04 3.22 3.01 2bazC1 ASP 99 H -0.00 0.08 0.15 -0.55 8.40 8.08 2bazC1 ASP 99 HA -0.01 0.07 0.58 -0.75 4.63 4.52 2bazC1 ASP 99 HB2 -0.00 0.00 0.14 -0.04 2.71 2.81 2bazC1 ASP 99 HB3 -0.00 0.06 0.05 -0.04 2.70 2.76 2bazC1 THR 100 H -0.00 0.67 0.43 -0.55 8.28 8.84 2bazC1 THR 100 HA 0.02 0.13 0.72 -0.75 4.39 4.50 2bazC1 THR 100 HB 0.01 0.08 -0.30 -0.04 4.32 4.08 2bazC1 THR 100 HG23 0.02 0.01 -0.12 -0.04 1.22 1.09 2bazC1 LYS 101 H 0.11 0.31 0.17 -0.55 8.42 8.45 2bazC1 LYS 101 HA 0.02 0.25 0.90 -0.75 4.32 4.74 2bazC1 LYS 101 HB2 0.02 0.04 -0.16 -0.04 1.87 1.73 2bazC1 LYS 101 HB3 0.05 -0.02 0.02 -0.04 1.79 1.80 2bazC1 LYS 101 HG2 0.03 -0.02 -0.46 -0.04 1.46 0.96 2bazC1 LYS 101 HG3 0.01 -0.02 -0.15 -0.04 1.46 1.26 2bazC1 LYS 101 HD2 0.01 0.00 -0.09 -0.04 1.69 1.57 2bazC1 LYS 101 HD3 0.03 0.00 -0.10 -0.04 1.68 1.57 2bazC1 LYS 101 HE2 0.01 -0.04 -0.14 -0.04 2.99 2.78 2bazC1 LYS 101 HE3 0.01 -0.02 -0.10 -0.04 2.99 2.84 2bazC1 ILE 102 H -0.04 0.69 0.34 -0.55 8.25 8.68 2bazC1 ILE 102 HA -0.26 0.15 0.91 -0.75 4.18 4.23 2bazC1 ILE 102 HB -0.18 -0.02 0.16 -0.04 1.89 1.81 2bazC1 ILE 102 HG12 -0.92 0.04 -0.04 -0.04 1.49 0.53 2bazC1 ILE 102 HG13 -0.16 -0.05 -0.18 -0.04 1.21 0.78 2bazC1 ILE 102 HG23 -0.47 0.02 -0.10 -0.04 0.93 0.33 2bazC1 ILE 102 HD13 -0.17 -0.00 -0.08 -0.04 0.88 0.59 2bazC1 LYS 103 H -0.01 0.18 0.11 -0.55 8.42 8.14 2bazC1 LYS 103 HA -0.02 0.02 0.65 -0.75 4.32 4.23 2bazC1 LYS 103 HB2 0.04 0.00 0.05 -0.04 1.87 1.92 2bazC1 LYS 103 HB3 0.01 0.09 -0.01 -0.04 1.79 1.84 2bazC1 LYS 103 HG2 0.02 -0.02 -0.03 -0.04 1.46 1.39 2bazC1 LYS 103 HG3 0.06 0.01 -0.12 -0.04 1.46 1.36 2bazC1 LYS 103 HD2 0.04 0.01 -0.02 -0.04 1.69 1.67 2bazC1 LYS 103 HD3 0.08 0.01 -0.00 -0.04 1.68 1.73 2bazC1 LYS 103 HE2 0.02 -0.00 -0.02 -0.04 2.99 2.95 2bazC1 LYS 103 HE3 0.03 0.04 -0.04 -0.04 2.99 2.99 2bazC1 LYS 104 H -0.02 0.04 0.00 -0.55 8.42 7.89 2bazC1 LYS 104 HA -0.04 0.10 0.04 -0.75 4.32 3.67 2bazC1 LYS 104 HB2 -0.02 -0.17 -0.01 -0.04 1.87 1.63 2bazC1 LYS 104 HB3 -0.02 -0.00 0.02 -0.04 1.79 1.75 2bazC1 LYS 104 HG2 -0.02 0.06 -0.29 -0.04 1.46 1.17 2bazC1 LYS 104 HG3 -0.03 0.11 -0.39 -0.04 1.46 1.11 2bazC1 LYS 104 HD2 -0.02 -0.11 0.01 -0.04 1.69 1.53 2bazC1 LYS 104 HD3 -0.02 -0.01 -0.07 -0.04 1.68 1.54 2bazC1 LYS 104 HE2 -0.03 0.29 0.02 -0.04 2.99 3.23 2bazC1 LYS 104 HE3 -0.02 -0.07 -0.02 -0.04 2.99 2.84 2bazC1 GLY 105 H -0.03 0.72 0.14 -0.55 8.43 8.71 2bazC1 GLY 105 HA2 -0.02 -0.01 0.27 -0.51 4.01 3.75 2bazC1 GLY 105 HA3 -0.01 0.09 0.49 -0.51 4.01 4.06 2bazC1 ASP 106 H -0.05 0.58 -0.29 -0.55 8.40 8.09 2bazC1 ASP 106 HA 0.02 0.05 0.50 -0.75 4.63 4.45 2bazC1 ASP 106 HB2 -0.19 0.01 0.09 -0.04 2.71 2.58 2bazC1 ASP 106 HB3 -0.03 0.08 -0.04 -0.04 2.70 2.66 2bazC1 ARG 107 H 0.04 0.11 0.18 -0.55 8.46 8.24 2bazC1 ARG 107 HA 0.00 0.22 0.50 -0.75 4.34 4.30 2bazC1 ARG 107 HB2 0.05 -0.06 0.15 -0.04 1.90 2.00 2bazC1 ARG 107 HB3 0.04 -0.02 0.04 -0.04 1.80 1.83 2bazC1 ARG 107 HG2 0.04 0.06 -0.04 -0.04 1.67 1.68 2bazC1 ARG 107 HG3 0.03 0.04 0.08 -0.04 1.67 1.78 2bazC1 ARG 107 HD2 0.04 -0.04 0.03 -0.04 3.22 3.21 2bazC1 ARG 107 HD3 0.04 -0.04 0.01 -0.04 3.22 3.19 2bazC1 ILE 108 H -0.07 0.47 0.41 -0.55 8.25 8.51 2bazC1 ILE 108 HA -0.14 0.19 1.05 -0.75 4.18 4.52 2bazC1 ILE 108 HB -0.35 0.06 -0.23 -0.04 1.89 1.33 2bazC1 ILE 108 HG12 -0.82 -0.05 0.06 -0.04 1.49 0.63 2bazC1 ILE 108 HG13 -0.49 0.02 0.04 -0.04 1.21 0.73 2bazC1 ILE 108 HG23 -0.28 0.00 -0.22 -0.04 0.93 0.38 2bazC1 ILE 108 HD13 -0.42 -0.01 -0.09 -0.04 0.88 0.32 2bazC1 CYS 109 H -0.02 0.33 0.30 -0.55 8.50 8.55 2bazC1 CYS 109 HA 0.03 -0.03 0.57 -0.75 4.58 4.40 2bazC1 CYS 109 HB2 0.29 0.15 0.00 -0.04 2.97 3.37 2bazC1 CYS 109 HB3 -0.16 0.07 -0.17 -0.04 2.97 2.67 2bazC1 GLN 110 H 0.29 0.72 0.33 -0.55 8.47 9.26 2bazC1 GLN 110 HA 0.34 0.25 0.85 -0.75 4.36 5.05 2bazC1 GLN 110 HB2 0.36 -0.00 -0.21 -0.04 2.15 2.25 2bazC1 GLN 110 HB3 0.18 -0.05 -0.33 -0.04 2.02 1.78 2bazC1 GLN 110 HG2 0.11 0.11 -0.19 -0.04 2.40 2.39 2bazC1 GLN 110 HG3 0.33 0.00 -0.21 -0.04 2.39 2.47 2bazC1 GLN 110 HE21 -0.42 -0.03 -0.05 -0.04 6.97 6.42 2bazC1 GLN 110 HE22 -0.62 0.02 -0.12 -0.04 7.69 6.93 2bazC1 PHE 111 H 0.37 0.58 0.36 -0.55 8.34 9.09 2bazC1 PHE 111 HA 0.40 0.36 1.15 -0.75 4.62 5.78 2bazC1 PHE 111 HB2 0.31 0.09 0.09 -0.04 3.15 3.60 2bazC1 PHE 111 HB3 0.43 -0.09 -0.19 -0.04 3.06 3.17 2bazC1 PHE 111 HD2 0.17 0.07 -0.12 -0.04 7.28 7.36 2bazC1 PHE 111 HE2 0.01 0.02 -0.16 -0.04 7.38 7.20 2bazC1 PHE 111 HZ -0.08 0.02 -0.12 -0.04 7.32 7.10 2bazC1 ARG 112 H -0.17 0.47 0.44 -0.55 8.46 8.64 2bazC1 ARG 112 HA -0.67 0.10 0.58 -0.75 4.34 3.60 2bazC1 ARG 112 HB2 -0.82 0.07 0.17 -0.04 1.90 1.28 2bazC1 ARG 112 HB3 -2.05 -0.02 -0.06 -0.04 1.80 -0.36 2bazC1 ARG 112 HG2 -2.45 -0.04 -0.05 -0.04 1.67 -0.92 2bazC1 ARG 112 HG3 -0.73 -0.01 -0.30 -0.04 1.67 0.59 2bazC1 ARG 112 HD2 -0.75 -0.02 -0.02 -0.04 3.22 2.39 2bazC1 ARG 112 HD3 -0.19 -0.05 -0.07 -0.04 3.22 2.88 2bazC1 ILE 113 H -0.24 0.18 0.20 -0.55 8.25 7.84 2bazC1 ILE 113 HA -0.04 0.33 1.25 -0.75 4.18 4.97 2bazC1 ILE 113 HB 0.15 0.02 0.09 -0.04 1.89 2.10 2bazC1 ILE 113 HG12 -0.09 -0.05 0.06 -0.04 1.49 1.36 2bazC1 ILE 113 HG13 0.03 0.01 -0.26 -0.04 1.21 0.95 2bazC1 ILE 113 HG23 0.14 -0.01 -0.15 -0.04 0.93 0.86 2bazC1 ILE 113 HD13 -0.30 0.01 -0.08 -0.04 0.88 0.46 2bazC1 MET 114 H 0.03 0.55 0.38 -0.55 8.47 8.88 2bazC1 MET 114 HA -0.00 0.07 0.66 -0.75 4.52 4.49 2bazC1 MET 114 HB2 -0.34 -0.03 -0.33 -0.04 2.15 1.41 2bazC1 MET 114 HB3 -0.20 0.03 -0.11 -0.04 2.03 1.70 2bazC1 MET 114 HG2 -0.06 0.02 0.08 -0.04 2.63 2.63 2bazC1 MET 114 HG3 -0.06 0.01 0.08 -0.04 2.56 2.55 2bazC1 MET 114 HE3 0.01 -0.01 -0.09 -0.04 2.10 1.97 2bazC1 LYS 115 H -0.18 0.09 0.14 -0.55 8.42 7.93 2bazC1 LYS 115 HA -0.95 0.12 0.56 -0.75 4.32 3.30 2bazC1 LYS 115 HB2 -0.31 -0.08 0.16 -0.04 1.87 1.61 2bazC1 LYS 115 HB3 -0.20 0.05 0.05 -0.04 1.79 1.65 2bazC1 LYS 115 HG2 -0.27 0.10 0.07 -0.04 1.46 1.32 2bazC1 LYS 115 HG3 -0.74 0.02 0.08 -0.04 1.46 0.78 2bazC1 LYS 115 HD2 -0.14 -0.04 0.03 -0.04 1.69 1.49 2bazC1 LYS 115 HD3 -0.12 -0.02 0.02 -0.04 1.68 1.53 2bazC1 LYS 115 HE2 -0.09 0.00 0.02 -0.04 2.99 2.88 2bazC1 LYS 115 HE3 -0.09 0.02 0.01 -0.04 2.99 2.89 2bazC1 LYS 116 H -0.24 0.68 0.37 -0.55 8.42 8.68 2bazC1 LYS 116 HA -0.04 0.02 0.42 -0.75 4.32 3.96 2bazC1 LYS 116 HB2 -0.06 0.03 0.04 -0.04 1.87 1.83 2bazC1 LYS 116 HB3 -0.03 -0.04 0.07 -0.04 1.79 1.75 2bazC1 LYS 116 HG2 -0.00 -0.05 -0.15 -0.04 1.46 1.22 2bazC1 LYS 116 HG3 -0.04 0.00 -0.41 -0.04 1.46 0.97 2bazC1 LYS 116 HD2 0.02 0.00 -0.07 -0.04 1.69 1.61 2bazC1 LYS 116 HD3 -0.00 -0.07 -0.11 -0.04 1.68 1.46 2bazC1 LYS 116 HE2 -0.01 0.09 -0.01 -0.04 2.99 3.02 2bazC1 LYS 116 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.93 2bazC1 MET 117 H -0.01 0.01 0.11 -0.55 8.47 8.03 2bazC1 MET 117 HA -0.02 0.08 0.41 -0.75 4.52 4.24 2bazC1 MET 117 HB2 -0.00 -0.03 0.11 -0.04 2.15 2.18 2bazC1 MET 117 HB3 -0.01 -0.07 0.10 -0.04 2.03 2.02 2bazC1 MET 117 HG2 -0.01 0.28 -0.18 -0.04 2.63 2.67 2bazC1 MET 117 HG3 -0.01 -0.02 0.03 -0.04 2.56 2.52 2bazC1 MET 117 HE3 -0.01 0.02 -0.04 -0.04 2.10 2.03 2bazC1 PRO 118 HA -0.02 0.07 0.43 -0.51 4.44 4.41 2bazC1 PRO 118 HB2 -0.01 0.06 -0.06 -0.04 2.28 2.22 2bazC1 PRO 118 HB3 -0.02 -0.02 0.13 -0.04 2.02 2.07 2bazC1 PRO 118 HG2 -0.01 0.01 0.06 -0.04 2.03 2.04 2bazC1 PRO 118 HG3 -0.03 0.08 0.06 -0.04 2.03 2.10 2bazC1 PRO 118 HD2 -0.01 0.06 0.14 -0.04 3.68 3.83 2bazC1 PRO 118 HD3 -0.02 0.16 0.20 -0.04 3.65 3.95 2bazC1 ALA 119 H -0.01 0.08 0.15 -0.55 8.40 8.06 2bazC1 ALA 119 HA -0.01 0.07 0.49 -0.75 4.34 4.14 2bazC1 ALA 119 HB3 -0.01 -0.00 0.09 -0.04 1.41 1.45 2bazC1 VAL 120 H -0.01 0.26 0.23 -0.55 8.24 8.17 2bazC1 VAL 120 HA -0.01 0.13 0.77 -0.75 4.13 4.27 2bazC1 VAL 120 HB -0.00 0.01 -0.04 -0.04 2.12 2.05 2bazC1 VAL 120 HG13 -0.01 0.04 -0.32 -0.04 0.97 0.64 2bazC1 VAL 120 HG23 -0.01 0.01 -0.09 -0.04 0.95 0.82 2bazC1 ASP 121 H -0.00 0.21 0.15 -0.55 8.40 8.21 2bazC1 ASP 121 HA -0.00 0.19 0.99 -0.75 4.63 5.05 2bazC1 ASP 121 HB2 -0.00 -0.01 0.05 -0.04 2.71 2.71 2bazC1 ASP 121 HB3 -0.00 0.03 -0.06 -0.04 2.70 2.63 2bazC1 LEU 122 H -0.00 0.19 0.11 -0.55 8.37 8.12 2bazC1 LEU 122 HA -0.00 0.17 0.89 -0.75 4.35 4.66 2bazC1 LEU 122 HB2 -0.01 -0.00 0.07 -0.04 1.64 1.67 2bazC1 LEU 122 HB3 -0.00 -0.01 0.06 -0.04 1.64 1.64 2bazC1 LEU 122 HG -0.01 0.03 -0.06 -0.04 1.64 1.56 2bazC1 LEU 122 HD13 -0.01 0.03 -0.11 -0.04 0.93 0.79 2bazC1 LEU 122 HD23 -0.01 -0.00 -0.04 -0.04 0.89 0.80 2bazC1 ILE 123 H -0.00 0.25 0.08 -0.55 8.25 8.03 2bazC1 ILE 123 HA -0.00 0.14 0.92 -0.75 4.18 4.49 2bazC1 ILE 123 HB -0.00 0.06 -0.03 -0.04 1.89 1.88 2bazC1 ILE 123 HG12 -0.00 0.00 0.12 -0.04 1.49 1.57 2bazC1 ILE 123 HG13 -0.00 0.00 0.11 -0.04 1.21 1.28 2bazC1 ILE 123 HG23 -0.00 -0.00 -0.17 -0.04 0.93 0.72 2bazC1 ILE 123 HD13 -0.00 0.00 -0.01 -0.04 0.88 0.83 2bazC1 GLU 124 H -0.00 0.15 0.10 -0.55 8.60 8.30 2bazC1 GLU 124 HA -0.00 0.07 0.50 -0.75 4.29 4.10 2bazC1 GLU 124 HB2 -0.00 0.00 0.08 -0.04 2.09 2.13 2bazC1 GLU 124 HB3 -0.00 -0.02 0.07 -0.04 1.99 2.00 2bazC1 GLU 124 HG2 -0.00 0.04 -0.12 -0.04 2.34 2.21 2bazC1 GLU 124 HG3 -0.00 0.01 0.03 -0.04 2.34 2.33 2bazC1 VAL 125 H -0.00 0.25 0.21 -0.55 8.24 8.14 2bazC1 VAL 125 HA -0.00 0.14 0.79 -0.75 4.13 4.31 2bazC1 VAL 125 HB -0.00 -0.03 0.11 -0.04 2.12 2.16 2bazC1 VAL 125 HG13 -0.00 0.04 -0.24 -0.04 0.97 0.72 2bazC1 VAL 125 HG23 -0.00 -0.00 -0.18 -0.04 0.95 0.73 2bazC1 ASP 126 H -0.00 0.13 0.16 -0.55 8.40 8.14 2bazC1 ASP 126 HA -0.00 0.13 0.59 -0.75 4.63 4.60 2bazC1 ASP 126 HB2 -0.00 -0.02 0.12 -0.04 2.71 2.77 2bazC1 ASP 126 HB3 -0.00 0.01 0.04 -0.04 2.70 2.71 2bazC1 ARG 127 H -0.00 0.14 0.07 -0.55 8.46 8.12 2bazC1 ARG 127 HA -0.00 0.19 0.77 -0.75 4.34 4.54 2bazC1 LEU 128 H -0.00 0.14 0.02 -0.55 8.37 7.98 2bazC1 LEU 128 HA -0.00 0.25 0.65 -0.75 4.35 4.49 2bazC1 LEU 128 HB2 -0.00 0.01 0.07 -0.04 1.64 1.68 2bazC1 LEU 128 HB3 -0.00 0.04 0.05 -0.04 1.64 1.69 2bazC1 LEU 128 HG -0.00 -0.02 -0.18 -0.04 1.64 1.39 2bazC1 LEU 128 HD13 -0.00 0.01 -0.02 -0.04 0.93 0.87 2bazC1 LEU 128 HD23 -0.00 0.03 -0.08 -0.04 0.89 0.80