============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. HIS 15 0.900 43.305 19.047 -2.885 -99.200 -91.000 TYR 20 0.840 42.827 10.005 8.676 -99.200 -91.000 PHE 27 1.000 48.770 0.839 3.715 -99.200 -91.000 HIS 33 0.900 43.926 -7.437 -5.900 -99.200 -91.000 PHE 43 1.000 47.490 -7.490 -8.781 -99.200 -91.000 PHE 49 1.000 52.099 9.716 -9.628 -99.200 -91.000 HIS 55 0.900 47.201 7.660 -8.653 -99.200 -91.000 PHE 58 1.000 53.918 4.227 -9.681 -99.200 -91.000 PHE 59 1.000 51.351 5.404 -5.529 -99.200 -91.000 TYR 60 0.840 47.257 -2.585 -6.309 -99.200 -91.000 PHE 65 1.000 55.659 7.281 -1.743 -99.200 -91.000 PHE 82 1.000 42.045 19.310 9.829 -99.200 -91.000 PHE 99 1.000 51.401 -8.252 -3.250 -99.200 -91.000 TYR 103 0.840 57.159 6.111 -6.277 -99.200 -91.000 HIS 106 0.900 62.587 12.083 -12.555 -99.200 -91.000 TRP 127 1.040 34.551 24.383 -0.082 -99.200 -91.000 TRP6 127 1.020 35.692 22.338 -0.315 -99.200 -91.000 TYR 128 0.840 40.258 22.788 -2.670 -99.200 -91.000 TYR 130 0.840 48.735 25.598 4.834 -99.200 -91.000 TYR 131 0.840 48.476 24.429 9.552 -99.200 -91.000 TYR 136 0.840 45.152 26.886 -0.923 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1vasA1 THR 2 HA 0.03 -0.01 0.16 -0.75 4.39 3.81 1vasA1 THR 2 HB 0.06 -0.09 -0.07 -0.04 4.32 4.18 1vasA1 THR 2 HG23 0.00 -0.01 -0.10 -0.04 1.22 1.07 1vasA1 ARG 3 H 0.05 0.24 0.04 -0.55 8.46 8.23 1vasA1 ARG 3 HA 0.27 0.05 0.58 -0.75 4.34 4.49 1vasA1 ARG 3 HB2 -0.01 0.12 -0.29 -0.04 1.90 1.68 1vasA1 ARG 3 HB3 0.02 -0.04 -0.07 -0.04 1.80 1.67 1vasA1 ARG 3 HG2 0.07 0.05 -0.26 -0.04 1.67 1.49 1vasA1 ARG 3 HG3 -0.15 -0.02 0.07 -0.04 1.67 1.53 1vasA1 ARG 3 HD2 -0.05 -0.03 -0.07 -0.04 3.22 3.03 1vasA1 ARG 3 HD3 -0.07 0.03 -0.08 -0.04 3.22 3.06 1vasA1 ILE 4 H 0.67 0.23 0.13 -0.55 8.25 8.74 1vasA1 ILE 4 HA 0.00 0.17 0.86 -0.75 4.18 4.47 1vasA1 ILE 4 HB -0.42 -0.02 0.02 -0.04 1.89 1.43 1vasA1 ILE 4 HG12 -0.24 -0.08 -0.19 -0.04 1.49 0.95 1vasA1 ILE 4 HG13 -0.70 0.03 -0.05 -0.04 1.21 0.45 1vasA1 ILE 4 HG23 -0.24 0.04 -0.03 -0.04 0.93 0.67 1vasA1 ILE 4 HD13 -0.16 0.07 -0.17 -0.04 0.88 0.59 1vasA1 ASN 5 H 0.08 0.23 0.15 -0.55 8.53 8.44 1vasA1 ASN 5 HA 0.20 0.19 0.88 -0.75 4.76 5.27 1vasA1 ASN 5 HB2 0.08 0.08 -0.04 -0.04 2.88 2.96 1vasA1 ASN 5 HB3 0.08 -0.06 0.07 -0.04 2.79 2.84 1vasA1 ASN 5 HD21 0.03 0.10 -0.08 -0.04 7.03 7.03 1vasA1 ASN 5 HD22 0.06 0.01 -0.01 -0.04 7.74 7.76 1vasA1 LEU 6 H 0.06 0.13 0.11 -0.55 8.37 8.13 1vasA1 LEU 6 HA 0.28 0.22 0.68 -0.75 4.35 4.77 1vasA1 LEU 6 HB2 -0.05 -0.05 -0.04 -0.04 1.64 1.45 1vasA1 LEU 6 HB3 0.06 0.02 0.07 -0.04 1.64 1.74 1vasA1 LEU 6 HG -0.35 0.00 -0.14 -0.04 1.64 1.11 1vasA1 LEU 6 HD13 -0.49 -0.01 -0.21 -0.04 0.93 0.17 1vasA1 LEU 6 HD23 0.37 0.04 -0.17 -0.04 0.89 1.08 1vasA1 THR 7 H 0.07 -0.09 -0.15 -0.55 8.28 7.56 1vasA1 THR 7 HA 0.04 0.02 0.39 -0.75 4.39 4.08 1vasA1 THR 7 HB 0.06 -0.02 -0.08 -0.04 4.32 4.24 1vasA1 THR 7 HG23 0.06 0.03 -0.30 -0.04 1.22 0.97 1vasA1 LEU 8 H 0.04 0.10 0.11 -0.55 8.37 8.07 1vasA1 LEU 8 HA 0.04 0.10 0.44 -0.75 4.35 4.17 1vasA1 LEU 8 HB2 0.03 0.08 0.14 -0.04 1.64 1.85 1vasA1 LEU 8 HB3 0.04 -0.03 0.14 -0.04 1.64 1.75 1vasA1 LEU 8 HG 0.05 -0.31 -0.12 -0.04 1.64 1.22 1vasA1 LEU 8 HD13 0.03 0.03 0.04 -0.04 0.93 0.99 1vasA1 LEU 8 HD23 0.04 0.03 -0.02 -0.04 0.89 0.90 1vasA1 VAL 9 H 0.04 0.19 0.17 -0.55 8.24 8.09 1vasA1 VAL 9 HA 0.08 0.08 0.24 -0.75 4.13 3.77 1vasA1 VAL 9 HB 0.06 0.03 0.05 -0.04 2.12 2.22 1vasA1 VAL 9 HG13 0.03 0.02 0.04 -0.04 0.97 1.01 1vasA1 VAL 9 HG23 0.04 0.01 -0.13 -0.04 0.95 0.82 1vasA1 SER 10 H 0.07 0.01 -0.42 -0.55 8.46 7.58 1vasA1 SER 10 HA 0.14 0.11 0.36 -0.75 4.49 4.35 1vasA1 SER 10 HB2 0.09 -0.00 -0.07 -0.04 3.95 3.93 1vasA1 SER 10 HB3 0.11 0.06 0.03 -0.04 3.93 4.09 1vasA1 GLU 11 H 0.11 0.29 -0.28 -0.55 8.60 8.17 1vasA1 GLU 11 HA 0.13 0.25 0.84 -0.75 4.29 4.76 1vasA1 GLU 11 HB2 0.05 -0.01 -0.00 -0.04 2.09 2.09 1vasA1 GLU 11 HB3 -0.01 -0.01 0.11 -0.04 1.99 2.04 1vasA1 GLU 11 HG2 -0.02 0.04 -0.04 -0.04 2.34 2.27 1vasA1 GLU 11 HG3 0.07 -0.02 -0.30 -0.04 2.34 2.04 1vasA1 LEU 12 H 0.18 0.30 -0.41 -0.55 8.37 7.90 1vasA1 LEU 12 HA 0.16 -0.03 0.40 -0.75 4.35 4.13 1vasA1 LEU 12 HB2 0.15 0.23 0.04 -0.04 1.64 2.03 1vasA1 LEU 12 HB3 0.18 -0.04 -0.16 -0.04 1.64 1.58 1vasA1 LEU 12 HG 0.11 0.05 -0.18 -0.04 1.64 1.59 1vasA1 LEU 12 HD13 0.10 0.02 -0.07 -0.04 0.93 0.93 1vasA1 LEU 12 HD23 0.13 -0.02 -0.14 -0.04 0.89 0.81 1vasA1 ALA 13 H 0.15 0.06 0.14 -0.55 8.40 8.20 1vasA1 ALA 13 HA 0.38 0.19 0.49 -0.75 4.34 4.64 1vasA1 ALA 13 HB3 -0.10 -0.02 0.10 -0.04 1.41 1.36 1vasA1 ASP 14 H 0.24 0.62 0.41 -0.55 8.40 9.11 1vasA1 ASP 14 HA 0.18 0.09 0.34 -0.75 4.63 4.48 1vasA1 ASP 14 HB2 0.02 -0.01 0.11 -0.04 2.71 2.79 1vasA1 ASP 14 HB3 0.15 0.05 0.02 -0.04 2.70 2.88 1vasA1 GLN 15 H -0.00 0.11 -0.24 -0.55 8.47 7.79 1vasA1 GLN 15 HA -0.03 0.09 0.43 -0.75 4.36 4.10 1vasA1 GLN 15 HB2 -0.08 -0.03 0.09 -0.04 2.15 2.09 1vasA1 GLN 15 HB3 0.09 0.06 0.01 -0.04 2.02 2.14 1vasA1 GLN 15 HG2 -0.71 0.08 0.01 -0.04 2.40 1.74 1vasA1 GLN 15 HG3 -0.35 -0.00 0.00 -0.04 2.39 2.00 1vasA1 GLN 15 HE21 -1.35 0.43 0.24 -0.04 6.97 6.24 1vasA1 GLN 15 HE22 -3.22 0.01 -0.00 -0.04 7.69 4.44 1vasA1 HIS 16 H 0.16 0.12 -0.14 -0.55 8.41 8.00 1vasA1 HIS 16 HA 0.14 0.07 0.36 -0.75 4.63 4.44 1vasA1 HIS 16 HB2 0.11 -0.05 0.15 -0.04 3.26 3.43 1vasA1 HIS 16 HB3 0.09 0.00 0.02 -0.04 3.20 3.27 1vasA1 HIS 16 HD2 0.26 0.01 -0.15 -0.04 6.97 7.04 1vasA1 HIS 16 HE1 -0.23 0.12 0.04 -0.04 7.75 7.64 1vasA1 LEU 17 H 0.19 0.62 -0.36 -0.55 8.37 8.27 1vasA1 LEU 17 HA 0.14 0.00 0.37 -0.75 4.35 4.11 1vasA1 LEU 17 HB2 0.14 0.02 -0.11 -0.04 1.64 1.64 1vasA1 LEU 17 HB3 0.18 0.13 0.06 -0.04 1.64 1.97 1vasA1 LEU 17 HG 0.11 -0.04 -0.21 -0.04 1.64 1.46 1vasA1 LEU 17 HD13 0.06 0.02 0.01 -0.04 0.93 0.97 1vasA1 LEU 17 HD23 0.01 0.00 -0.14 -0.04 0.89 0.72 1vasA1 MET 18 H 0.13 0.56 -0.05 -0.55 8.47 8.56 1vasA1 MET 18 HA 0.12 0.03 0.50 -0.75 4.52 4.42 1vasA1 MET 18 HB2 0.02 0.08 0.20 -0.04 2.15 2.41 1vasA1 MET 18 HB3 0.02 -0.03 0.00 -0.04 2.03 1.97 1vasA1 MET 18 HG2 0.00 0.09 0.07 -0.04 2.63 2.76 1vasA1 MET 18 HG3 -0.32 -0.03 -0.00 -0.04 2.56 2.17 1vasA1 MET 18 HE3 -0.10 -0.00 -0.04 -0.04 2.10 1.92 1vasA1 ALA 19 H 0.14 0.69 0.01 -0.55 8.40 8.70 1vasA1 ALA 19 HA 0.10 0.01 0.36 -0.75 4.34 4.05 1vasA1 ALA 19 HB3 0.14 0.01 0.07 -0.04 1.41 1.59 1vasA1 GLU 20 H 0.13 0.37 -0.50 -0.55 8.60 8.05 1vasA1 GLU 20 HA 0.04 0.06 0.60 -0.75 4.29 4.24 1vasA1 GLU 20 HB2 0.08 0.10 0.13 -0.04 2.09 2.36 1vasA1 GLU 20 HB3 0.09 0.08 0.11 -0.04 1.99 2.23 1vasA1 GLU 20 HG2 0.01 -0.04 0.07 -0.04 2.34 2.34 1vasA1 GLU 20 HG3 0.02 0.08 0.19 -0.04 2.34 2.58 1vasA1 TYR 21 H 0.22 0.45 -0.05 -0.55 8.29 8.35 1vasA1 TYR 21 HA 0.02 -0.02 0.43 -0.75 4.56 4.24 1vasA1 TYR 21 HB2 0.05 0.00 0.12 -0.04 3.06 3.19 1vasA1 TYR 21 HB3 0.05 0.13 0.29 -0.04 2.98 3.41 1vasA1 TYR 21 HD2 0.03 0.00 -0.03 -0.04 7.15 7.11 1vasA1 TYR 21 HE2 0.03 0.08 -0.01 -0.04 6.85 6.90 1vasA1 ARG 22 H 0.16 0.46 -0.09 -0.55 8.46 8.44 1vasA1 ARG 22 HA -0.28 0.11 0.62 -0.75 4.34 4.03 1vasA1 ARG 22 HB2 -0.01 -0.03 0.08 -0.04 1.90 1.90 1vasA1 ARG 22 HB3 0.13 -0.04 0.04 -0.04 1.80 1.89 1vasA1 ARG 22 HG2 0.11 0.10 -0.00 -0.04 1.67 1.83 1vasA1 ARG 22 HG3 0.04 0.06 -0.18 -0.04 1.67 1.54 1vasA1 ARG 22 HD2 0.04 -0.02 -0.03 -0.04 3.22 3.17 1vasA1 ARG 22 HD3 0.08 -0.03 -0.05 -0.04 3.22 3.18 1vasA1 GLN 23 H -0.00 0.29 -0.29 -0.55 8.47 7.92 1vasA1 GLN 23 HA -0.04 0.12 0.82 -0.75 4.36 4.51 1vasA1 GLN 23 HB2 0.01 0.17 0.28 -0.04 2.15 2.56 1vasA1 GLN 23 HB3 -0.01 -0.18 0.06 -0.04 2.02 1.85 1vasA1 GLN 23 HG2 0.01 -0.04 0.05 -0.04 2.40 2.37 1vasA1 GLN 23 HG3 0.02 0.02 0.03 -0.04 2.39 2.42 1vasA1 GLN 23 HE21 0.05 -0.04 -0.03 -0.04 6.97 6.91 1vasA1 GLN 23 HE22 0.04 -0.01 0.01 -0.04 7.69 7.69 1vasA1 LEU 24 H -0.07 0.68 0.12 -0.55 8.37 8.55 1vasA1 LEU 24 HA -0.18 -0.06 0.31 -0.75 4.35 3.66 1vasA1 LEU 24 HB2 -0.10 0.06 0.20 -0.04 1.64 1.76 1vasA1 LEU 24 HB3 -0.14 0.14 0.16 -0.04 1.64 1.76 1vasA1 LEU 24 HG -0.23 -0.08 0.05 -0.04 1.64 1.33 1vasA1 LEU 24 HD13 -0.08 0.00 -0.01 -0.04 0.93 0.80 1vasA1 LEU 24 HD23 -0.37 -0.04 -0.22 -0.04 0.89 0.21 1vasA1 PRO 25 HA -0.34 -0.08 0.34 -0.51 4.44 3.85 1vasA1 PRO 25 HB2 -0.10 0.13 -0.03 -0.04 2.28 2.24 1vasA1 PRO 25 HB3 0.01 -0.05 0.11 -0.04 2.02 2.04 1vasA1 PRO 25 HG2 -0.20 0.11 0.09 -0.04 2.03 1.99 1vasA1 PRO 25 HG3 -0.06 -0.07 0.07 -0.04 2.03 1.93 1vasA1 PRO 25 HD2 -0.17 0.15 -0.44 -0.04 3.68 3.18 1vasA1 PRO 25 HD3 -0.16 0.12 0.09 -0.04 3.65 3.67 1vasA1 ARG 26 H -0.13 0.81 -0.61 -0.55 8.46 7.98 1vasA1 ARG 26 HA -0.05 0.02 0.44 -0.75 4.34 3.99 1vasA1 ARG 26 HB2 -0.06 0.21 0.15 -0.04 1.90 2.15 1vasA1 ARG 26 HB3 -0.03 -0.10 0.07 -0.04 1.80 1.70 1vasA1 ARG 26 HG2 -0.03 -0.07 0.05 -0.04 1.67 1.58 1vasA1 ARG 26 HG3 -0.05 0.17 0.11 -0.04 1.67 1.86 1vasA1 ARG 26 HD2 -0.01 -0.01 0.08 -0.04 3.22 3.23 1vasA1 ARG 26 HD3 -0.01 -0.06 0.03 -0.04 3.22 3.15 1vasA1 VAL 27 H -0.23 0.66 -0.06 -0.55 8.24 8.06 1vasA1 VAL 27 HA 0.00 0.07 0.49 -0.75 4.13 3.94 1vasA1 VAL 27 HB -0.29 0.00 0.03 -0.04 2.12 1.82 1vasA1 VAL 27 HG13 0.19 -0.01 -0.12 -0.04 0.97 1.00 1vasA1 VAL 27 HG23 -0.14 0.08 0.05 -0.04 0.95 0.90 1vasA1 PHE 28 H -0.36 0.23 -0.09 -0.55 8.34 7.57 1vasA1 PHE 28 HA -0.07 0.05 0.37 -0.75 4.62 4.21 1vasA1 PHE 28 HB2 -0.05 0.13 0.08 -0.04 3.15 3.26 1vasA1 PHE 28 HB3 -0.05 -0.01 -0.01 -0.04 3.06 2.94 1vasA1 PHE 28 HD2 -0.03 0.02 0.00 -0.04 7.28 7.23 1vasA1 PHE 28 HE2 -0.00 0.04 0.02 -0.04 7.38 7.40 1vasA1 PHE 28 HZ -0.01 -0.03 -0.22 -0.04 7.32 7.02 1vasA1 GLY 29 H 0.03 0.34 -0.33 -0.55 8.43 7.92 1vasA1 GLY 29 HA2 -0.02 0.04 0.47 -0.51 4.01 3.98 1vasA1 GLY 29 HA3 -0.02 0.11 0.24 -0.51 4.01 3.83 1vasA1 ALA 30 H -0.07 0.36 -0.19 -0.55 8.40 7.95 1vasA1 ALA 30 HA -0.19 0.03 0.48 -0.75 4.34 3.91 1vasA1 ALA 30 HB3 -0.04 0.03 0.10 -0.04 1.41 1.46 1vasA1 VAL 31 H -0.22 0.54 -0.17 -0.55 8.24 7.84 1vasA1 VAL 31 HA -0.36 0.04 0.44 -0.75 4.13 3.50 1vasA1 VAL 31 HB -0.20 0.07 0.14 -0.04 2.12 2.09 1vasA1 VAL 31 HG13 -0.74 -0.01 -0.10 -0.04 0.97 0.08 1vasA1 VAL 31 HG23 -0.49 0.04 0.02 -0.04 0.95 0.47 1vasA1 ARG 32 H -0.14 0.57 -0.06 -0.55 8.46 8.27 1vasA1 ARG 32 HA -0.16 0.02 0.34 -0.75 4.34 3.79 1vasA1 ARG 32 HB2 -0.08 0.06 0.16 -0.04 1.90 2.01 1vasA1 ARG 32 HB3 -0.07 -0.03 0.00 -0.04 1.80 1.66 1vasA1 ARG 32 HG2 -0.09 -0.06 0.00 -0.04 1.67 1.49 1vasA1 ARG 32 HG3 -0.05 0.34 0.11 -0.04 1.67 2.02 1vasA1 ARG 32 HD2 -0.03 -0.02 -0.06 -0.04 3.22 3.06 1vasA1 ARG 32 HD3 -0.05 -0.01 -0.03 -0.04 3.22 3.09 1vasA1 LYS 33 H -0.16 0.48 -0.33 -0.55 8.42 7.85 1vasA1 LYS 33 HA -0.08 0.01 0.42 -0.75 4.32 3.92 1vasA1 LYS 33 HB2 -0.14 0.10 0.14 -0.04 1.87 1.93 1vasA1 LYS 33 HB3 -0.31 0.15 0.12 -0.04 1.79 1.71 1vasA1 LYS 33 HG2 -0.15 -0.00 -0.09 -0.04 1.46 1.17 1vasA1 LYS 33 HG3 -0.08 -0.05 0.05 -0.04 1.46 1.34 1vasA1 LYS 33 HD2 -0.05 -0.03 -0.00 -0.04 1.69 1.57 1vasA1 LYS 33 HD3 -0.07 -0.00 0.01 -0.04 1.68 1.58 1vasA1 LYS 33 HE2 -0.10 0.04 -0.02 -0.04 2.99 2.87 1vasA1 LYS 33 HE3 -0.09 -0.01 -0.01 -0.04 2.99 2.83 1vasA1 HIS 34 H -0.24 0.48 -0.12 -0.55 8.41 7.98 1vasA1 HIS 34 HA 0.06 0.02 0.51 -0.75 4.63 4.47 1vasA1 HIS 34 HB2 -0.08 0.16 0.10 -0.04 3.26 3.41 1vasA1 HIS 34 HB3 0.29 -0.09 -0.09 -0.04 3.20 3.27 1vasA1 HIS 34 HD2 -0.47 -0.06 -0.12 -0.04 6.97 6.28 1vasA1 HIS 34 HE1 0.24 -0.04 -0.03 -0.04 7.75 7.87 1vasA1 VAL 35 H -0.07 0.60 -0.16 -0.55 8.24 8.06 1vasA1 VAL 35 HA 0.06 0.12 0.47 -0.75 4.13 4.03 1vasA1 VAL 35 HB -0.10 0.16 0.19 -0.04 2.12 2.32 1vasA1 VAL 35 HG13 0.00 -0.02 0.03 -0.04 0.97 0.94 1vasA1 VAL 35 HG23 -0.41 0.09 0.01 -0.04 0.95 0.60 1vasA1 ALA 36 H -0.03 0.44 -0.21 -0.55 8.40 8.06 1vasA1 ALA 36 HA 0.00 0.01 0.43 -0.75 4.34 4.02 1vasA1 ALA 36 HB3 -0.02 0.03 0.14 -0.04 1.41 1.52 1vasA1 ASN 37 H 0.03 0.47 -0.12 -0.55 8.53 8.37 1vasA1 ASN 37 HA 0.03 0.01 0.44 -0.75 4.76 4.49 1vasA1 ASN 37 HB2 0.11 0.01 0.24 -0.04 2.88 3.20 1vasA1 ASN 37 HB3 0.07 -0.07 0.16 -0.04 2.79 2.92 1vasA1 ASN 37 HD21 0.03 -0.05 0.00 -0.04 7.03 6.98 1vasA1 ASN 37 HD22 0.09 -0.04 0.02 -0.04 7.74 7.78 1vasA1 GLY 38 H 0.06 0.31 -1.10 -0.55 8.43 7.14 1vasA1 GLY 38 HA2 0.06 0.06 0.29 -0.51 4.01 3.91 1vasA1 GLY 38 HA3 0.04 -0.01 0.47 -0.51 4.01 4.00 1vasA1 LYS 39 H 0.13 0.63 -0.15 -0.55 8.42 8.47 1vasA1 LYS 39 HA 0.04 0.03 0.43 -0.75 4.32 4.06 1vasA1 LYS 39 HB2 0.29 -0.06 -0.10 -0.04 1.87 1.96 1vasA1 LYS 39 HB3 -0.05 -0.02 -0.03 -0.04 1.79 1.65 1vasA1 LYS 39 HG2 0.00 0.02 -0.06 -0.04 1.46 1.38 1vasA1 LYS 39 HG3 0.14 0.05 -0.03 -0.04 1.46 1.59 1vasA1 LYS 39 HD2 0.06 -0.04 -0.04 -0.04 1.69 1.63 1vasA1 LYS 39 HD3 -0.27 0.01 -0.02 -0.04 1.68 1.36 1vasA1 LYS 39 HE2 0.07 -0.02 -0.01 -0.04 2.99 2.99 1vasA1 LYS 39 HE3 0.06 0.03 -0.00 -0.04 2.99 3.04 1vasA1 ARG 40 H 0.02 0.12 0.18 -0.55 8.46 8.23 1vasA1 ARG 40 HA 0.21 0.20 0.79 -0.75 4.34 4.77 1vasA1 ARG 40 HB2 -0.01 -0.04 0.07 -0.04 1.90 1.88 1vasA1 ARG 40 HB3 -0.02 -0.08 0.07 -0.04 1.80 1.73 1vasA1 ARG 40 HG2 0.06 0.17 -0.20 -0.04 1.67 1.66 1vasA1 ARG 40 HG3 0.01 0.01 0.00 -0.04 1.67 1.65 1vasA1 ARG 40 HD2 0.09 0.05 -0.01 -0.04 3.22 3.32 1vasA1 ARG 40 HD3 0.05 0.05 -0.03 -0.04 3.22 3.25 1vasA1 VAL 41 H -0.36 0.17 0.10 -0.55 8.24 7.60 1vasA1 VAL 41 HA 0.30 0.11 0.18 -0.75 4.13 3.97 1vasA1 VAL 41 HB -0.81 -0.05 0.03 -0.04 2.12 1.25 1vasA1 VAL 41 HG13 -0.13 0.01 -0.17 -0.04 0.97 0.63 1vasA1 VAL 41 HG23 -0.14 0.05 -0.02 -0.04 0.95 0.80 1vasA1 ARG 42 H -0.03 0.03 -0.36 -0.55 8.46 7.54 1vasA1 ARG 42 HA 0.02 0.24 0.73 -0.75 4.34 4.58 1vasA1 ARG 42 HB2 -0.03 0.03 0.11 -0.04 1.90 1.98 1vasA1 ARG 42 HB3 -0.03 0.02 0.06 -0.04 1.80 1.82 1vasA1 ARG 42 HG2 -0.04 0.02 -0.00 -0.04 1.67 1.61 1vasA1 ARG 42 HG3 -0.04 -0.14 -0.01 -0.04 1.67 1.44 1vasA1 ARG 42 HD2 -0.05 0.03 -0.23 -0.04 3.22 2.93 1vasA1 ARG 42 HD3 -0.03 0.02 -0.10 -0.04 3.22 3.07 1vasA1 ASP 43 H -0.10 0.57 -0.26 -0.55 8.40 8.07 1vasA1 ASP 43 HA -0.16 0.11 0.57 -0.75 4.63 4.39 1vasA1 ASP 43 HB2 -0.60 0.10 0.08 -0.04 2.71 2.25 1vasA1 ASP 43 HB3 -0.35 -0.01 0.16 -0.04 2.70 2.47 1vasA1 PHE 44 H 0.06 0.23 -0.64 -0.55 8.34 7.43 1vasA1 PHE 44 HA 0.01 0.14 0.91 -0.75 4.62 4.92 1vasA1 PHE 44 HB2 0.07 0.17 -0.02 -0.04 3.15 3.33 1vasA1 PHE 44 HB3 0.05 -0.07 -0.17 -0.04 3.06 2.84 1vasA1 PHE 44 HD2 0.07 0.00 -0.09 -0.04 7.28 7.22 1vasA1 PHE 44 HE2 -0.17 -0.02 -0.24 -0.04 7.38 6.91 1vasA1 PHE 44 HZ -0.82 -0.02 -0.12 -0.04 7.32 6.31 1vasA1 LYS 45 H 0.14 0.13 0.02 -0.55 8.42 8.16 1vasA1 LYS 45 HA 0.04 0.16 0.40 -0.75 4.32 4.18 1vasA1 LYS 45 HB2 0.03 0.02 0.05 -0.04 1.87 1.93 1vasA1 LYS 45 HB3 0.04 -0.06 0.16 -0.04 1.79 1.89 1vasA1 LYS 45 HG2 0.01 0.01 -0.07 -0.04 1.46 1.36 1vasA1 LYS 45 HG3 0.01 0.04 -0.03 -0.04 1.46 1.44 1vasA1 LYS 45 HD2 -0.00 -0.00 -0.03 -0.04 1.69 1.62 1vasA1 LYS 45 HD3 0.01 0.01 -0.01 -0.04 1.68 1.64 1vasA1 LYS 45 HE2 0.02 -0.02 0.02 -0.04 2.99 2.97 1vasA1 LYS 45 HE3 -0.00 -0.02 -0.01 -0.04 2.99 2.92 1vasA1 ILE 46 H 0.06 0.49 0.06 -0.55 8.25 8.32 1vasA1 ILE 46 HA -0.01 -0.05 0.34 -0.75 4.18 3.71 1vasA1 ILE 46 HB 0.02 0.01 0.07 -0.04 1.89 1.95 1vasA1 ILE 46 HG12 -0.05 0.11 -0.08 -0.04 1.49 1.44 1vasA1 ILE 46 HG13 0.07 -0.13 -0.22 -0.04 1.21 0.88 1vasA1 ILE 46 HG23 -0.05 0.02 -0.15 -0.04 0.93 0.71 1vasA1 ILE 46 HD13 0.07 0.02 -0.02 -0.04 0.88 0.91 1vasA1 SER 47 H 0.07 0.07 0.10 -0.55 8.46 8.15 1vasA1 SER 47 HA -0.00 0.12 0.47 -0.75 4.49 4.32 1vasA1 SER 47 HB2 -0.07 -0.00 0.09 -0.04 3.95 3.93 1vasA1 SER 47 HB3 -0.11 -0.01 0.01 -0.04 3.93 3.79 1vasA1 PRO 48 HA 0.06 0.13 0.51 -0.51 4.44 4.63 1vasA1 PRO 48 HB2 0.00 -0.02 0.04 -0.04 2.28 2.27 1vasA1 PRO 48 HB3 0.01 0.04 0.10 -0.04 2.02 2.13 1vasA1 PRO 48 HG2 -0.03 0.00 0.07 -0.04 2.03 2.03 1vasA1 PRO 48 HG3 -0.01 0.03 0.07 -0.04 2.03 2.07 1vasA1 PRO 48 HD2 -0.03 0.08 0.22 -0.04 3.68 3.91 1vasA1 PRO 48 HD3 -0.00 0.19 0.17 -0.04 3.65 3.97 1vasA1 THR 49 H -0.08 0.21 -0.17 -0.55 8.28 7.69 1vasA1 THR 49 HA 0.00 0.11 0.81 -0.75 4.39 4.56 1vasA1 THR 49 HB -0.05 -0.01 0.00 -0.04 4.32 4.22 1vasA1 THR 49 HG23 -0.02 -0.01 -0.19 -0.04 1.22 0.95 1vasA1 PHE 50 H -0.08 0.01 0.10 -0.55 8.34 7.82 1vasA1 PHE 50 HA -1.59 0.09 0.32 -0.75 4.62 2.68 1vasA1 PHE 50 HB2 -0.15 -0.02 0.10 -0.04 3.15 3.04 1vasA1 PHE 50 HB3 -0.11 -0.08 0.10 -0.04 3.06 2.93 1vasA1 PHE 50 HD2 -0.04 -0.00 -0.08 -0.04 7.28 7.11 1vasA1 PHE 50 HE2 0.42 -0.01 -0.12 -0.04 7.38 7.63 1vasA1 PHE 50 HZ 0.32 0.07 -0.01 -0.04 7.32 7.66 1vasA1 ILE 51 H -1.16 0.32 0.21 -0.55 8.25 7.06 1vasA1 ILE 51 HA -0.34 0.08 0.46 -0.75 4.18 3.63 1vasA1 ILE 51 HB -0.21 0.06 -0.03 -0.04 1.89 1.66 1vasA1 ILE 51 HG12 -0.22 -0.12 -0.54 -0.04 1.49 0.56 1vasA1 ILE 51 HG13 -0.17 0.10 -0.21 -0.04 1.21 0.90 1vasA1 ILE 51 HG23 -0.20 0.05 -0.14 -0.04 0.93 0.60 1vasA1 ILE 51 HD13 -0.44 0.02 -0.09 -0.04 0.88 0.33 1vasA1 LEU 52 H -0.24 0.24 0.13 -0.55 8.37 7.96 1vasA1 LEU 52 HA -0.50 0.13 0.83 -0.75 4.35 4.06 1vasA1 LEU 52 HB2 -0.14 -0.01 0.09 -0.04 1.64 1.54 1vasA1 LEU 52 HB3 -0.20 0.04 0.02 -0.04 1.64 1.45 1vasA1 LEU 52 HG -0.23 -0.01 -0.21 -0.04 1.64 1.15 1vasA1 LEU 52 HD13 0.06 -0.01 -0.11 -0.04 0.93 0.83 1vasA1 LEU 52 HD23 -0.26 0.01 0.05 -0.04 0.89 0.65 1vasA1 GLY 53 H -0.24 0.17 0.13 -0.55 8.43 7.95 1vasA1 GLY 53 HA2 -0.07 0.07 0.30 -0.51 4.01 3.81 1vasA1 GLY 53 HA3 -0.08 0.19 0.83 -0.51 4.01 4.44 1vasA1 ALA 54 H -0.04 0.18 0.15 -0.55 8.40 8.14 1vasA1 ALA 54 HA -0.01 -0.00 0.47 -0.75 4.34 4.04 1vasA1 ALA 54 HB3 -0.02 0.03 0.13 -0.04 1.41 1.52 1vasA1 GLY 55 H -0.01 0.10 0.22 -0.55 8.43 8.20 1vasA1 GLY 55 HA2 -0.04 0.01 0.29 -0.51 4.01 3.75 1vasA1 GLY 55 HA3 -0.05 0.23 0.54 -0.51 4.01 4.22 1vasA1 HIS 56 H 0.06 0.55 -0.16 -0.55 8.41 8.31 1vasA1 HIS 56 HA -0.14 0.16 0.28 -0.75 4.63 4.17 1vasA1 HIS 56 HB2 -0.12 -0.10 -0.00 -0.04 3.26 3.00 1vasA1 HIS 56 HB3 -0.03 0.01 0.22 -0.04 3.20 3.36 1vasA1 HIS 56 HD2 0.04 0.15 -0.05 -0.04 6.97 7.06 1vasA1 HIS 56 HE1 0.50 0.10 0.08 -0.04 7.75 8.39 1vasA1 VAL 57 H 0.05 0.17 0.04 -0.55 8.24 7.94 1vasA1 VAL 57 HA 0.02 0.10 0.41 -0.75 4.13 3.91 1vasA1 VAL 57 HB 0.04 0.03 -0.01 -0.04 2.12 2.14 1vasA1 VAL 57 HG13 0.08 0.01 -0.04 -0.04 0.97 0.98 1vasA1 VAL 57 HG23 -0.02 0.00 -0.15 -0.04 0.95 0.74 1vasA1 THR 58 H -0.22 0.04 -0.34 -0.55 8.28 7.20 1vasA1 THR 58 HA -1.77 0.07 0.25 -0.75 4.39 2.19 1vasA1 THR 58 HB -0.18 0.12 -0.04 -0.04 4.32 4.18 1vasA1 THR 58 HG23 -0.19 0.01 -0.29 -0.04 1.22 0.71 1vasA1 PHE 59 H -0.07 0.37 -0.46 -0.55 8.34 7.63 1vasA1 PHE 59 HA -0.27 -0.06 0.32 -0.75 4.62 3.85 1vasA1 PHE 59 HB2 -0.28 0.06 0.16 -0.04 3.15 3.05 1vasA1 PHE 59 HB3 -0.44 0.39 0.21 -0.04 3.06 3.18 1vasA1 PHE 59 HD2 -0.81 0.05 -0.06 -0.04 7.28 6.42 1vasA1 PHE 59 HE2 -0.51 0.04 -0.22 -0.04 7.38 6.65 1vasA1 PHE 59 HZ -0.42 -0.07 -0.12 -0.04 7.32 6.67 1vasA1 PHE 60 H -0.01 0.34 -0.44 -0.55 8.34 7.68 1vasA1 PHE 60 HA -0.42 0.08 0.55 -0.75 4.62 4.07 1vasA1 PHE 60 HB2 -0.06 0.13 0.08 -0.04 3.15 3.26 1vasA1 PHE 60 HB3 -0.01 -0.08 0.09 -0.04 3.06 3.02 1vasA1 PHE 60 HD2 -0.09 0.06 0.01 -0.04 7.28 7.22 1vasA1 PHE 60 HE2 0.02 0.00 -0.08 -0.04 7.38 7.29 1vasA1 PHE 60 HZ 0.53 -0.05 -0.14 -0.04 7.32 7.62 1vasA1 TYR 61 H -0.09 0.84 -0.39 -0.55 8.29 8.10 1vasA1 TYR 61 HA 0.03 0.03 0.31 -0.75 4.56 4.19 1vasA1 TYR 61 HB2 -0.11 0.17 0.10 -0.04 3.06 3.17 1vasA1 TYR 61 HB3 -0.02 -0.05 0.08 -0.04 2.98 2.94 1vasA1 TYR 61 HD2 -0.50 -0.01 -0.18 -0.04 7.15 6.41 1vasA1 TYR 61 HE2 -0.21 -0.02 -0.14 -0.04 6.85 6.43 1vasA1 ASP 62 H -0.06 0.20 -0.31 -0.55 8.40 7.69 1vasA1 ASP 62 HA 0.10 0.28 1.01 -0.75 4.63 5.27 1vasA1 ASP 62 HB2 -0.04 0.01 0.24 -0.04 2.71 2.88 1vasA1 ASP 62 HB3 -0.03 0.02 0.07 -0.04 2.70 2.71 1vasA1 LYS 63 H 0.07 0.41 -0.18 -0.55 8.42 8.17 1vasA1 LYS 63 HA 0.09 0.29 0.71 -0.75 4.32 4.65 1vasA1 LYS 63 HB2 -0.00 0.04 0.09 -0.04 1.87 1.95 1vasA1 LYS 63 HB3 0.09 -0.15 0.05 -0.04 1.79 1.74 1vasA1 LYS 63 HG2 -0.25 0.11 -0.19 -0.04 1.46 1.08 1vasA1 LYS 63 HG3 -0.35 -0.11 -0.42 -0.04 1.46 0.54 1vasA1 LYS 63 HD2 -1.43 0.06 -0.08 -0.04 1.69 0.20 1vasA1 LYS 63 HD3 -1.63 -0.13 -0.10 -0.04 1.68 -0.21 1vasA1 LYS 63 HE2 -2.66 -0.08 -0.11 -0.04 2.99 0.11 1vasA1 LYS 63 HE3 -0.77 -0.05 -0.07 -0.04 2.99 2.06 1vasA1 LEU 64 H 0.18 0.55 0.05 -0.55 8.37 8.60 1vasA1 LEU 64 HA 0.33 0.02 0.39 -0.75 4.35 4.33 1vasA1 LEU 64 HB2 0.17 0.03 -0.07 -0.04 1.64 1.72 1vasA1 LEU 64 HB3 0.20 -0.07 -0.01 -0.04 1.64 1.73 1vasA1 LEU 64 HG 0.21 0.24 -0.05 -0.04 1.64 1.99 1vasA1 LEU 64 HD13 0.08 -0.02 -0.12 -0.04 0.93 0.83 1vasA1 LEU 64 HD23 0.32 -0.01 -0.08 -0.04 0.89 1.08 1vasA1 GLU 65 H 0.17 0.48 -0.33 -0.55 8.60 8.37 1vasA1 GLU 65 HA 0.11 0.06 0.52 -0.75 4.29 4.22 1vasA1 GLU 65 HB2 0.13 0.24 -0.54 -0.04 2.09 1.88 1vasA1 GLU 65 HB3 0.13 -0.07 -0.15 -0.04 1.99 1.85 1vasA1 GLU 65 HG2 0.07 0.05 -0.17 -0.04 2.34 2.25 1vasA1 GLU 65 HG3 0.07 0.02 -0.15 -0.04 2.34 2.24 1vasA1 PHE 66 H 0.34 0.30 0.05 -0.55 8.34 8.48 1vasA1 PHE 66 HA 0.12 0.00 0.39 -0.75 4.62 4.38 1vasA1 PHE 66 HB2 0.23 -0.11 0.16 -0.04 3.15 3.39 1vasA1 PHE 66 HB3 0.26 0.25 0.16 -0.04 3.06 3.69 1vasA1 PHE 66 HD2 0.22 0.06 0.02 -0.04 7.28 7.54 1vasA1 PHE 66 HE2 0.15 0.00 -0.02 -0.04 7.38 7.47 1vasA1 PHE 66 HZ 0.17 -0.02 0.00 -0.04 7.32 7.43 1vasA1 LEU 67 H 0.36 0.41 -0.28 -0.55 8.37 8.32 1vasA1 LEU 67 HA -0.07 0.03 0.47 -0.75 4.35 4.03 1vasA1 LEU 67 HB2 0.25 0.08 0.08 -0.04 1.64 2.01 1vasA1 LEU 67 HB3 -0.11 -0.03 0.02 -0.04 1.64 1.47 1vasA1 LEU 67 HG 0.38 0.24 0.04 -0.04 1.64 2.26 1vasA1 LEU 67 HD13 0.02 -0.00 -0.04 -0.04 0.93 0.87 1vasA1 LEU 67 HD23 -0.01 -0.02 -0.03 -0.04 0.89 0.79 1vasA1 ARG 68 H 0.30 0.62 -0.03 -0.55 8.46 8.79 1vasA1 ARG 68 HA 0.32 -0.04 0.35 -0.75 4.34 4.21 1vasA1 ARG 68 HB2 0.02 0.15 0.23 -0.04 1.90 2.26 1vasA1 ARG 68 HB3 0.06 0.01 0.21 -0.04 1.80 2.03 1vasA1 ARG 68 HG2 -0.01 -0.06 -0.03 -0.04 1.67 1.52 1vasA1 ARG 68 HG3 -0.18 0.02 0.06 -0.04 1.67 1.53 1vasA1 ARG 68 HD2 -0.06 0.00 -0.01 -0.04 3.22 3.11 1vasA1 ARG 68 HD3 -0.07 -0.03 -0.01 -0.04 3.22 3.08 1vasA1 LYS 69 H 0.05 0.84 -0.13 -0.55 8.42 8.63 1vasA1 LYS 69 HA 0.01 -0.01 0.45 -0.75 4.32 4.01 1vasA1 LYS 69 HB2 -0.03 0.13 0.10 -0.04 1.87 2.02 1vasA1 LYS 69 HB3 -0.02 -0.06 0.03 -0.04 1.79 1.70 1vasA1 LYS 69 HG2 0.02 -0.03 0.01 -0.04 1.46 1.41 1vasA1 LYS 69 HG3 0.04 0.05 -0.05 -0.04 1.46 1.47 1vasA1 LYS 69 HD2 0.02 -0.01 -0.00 -0.04 1.69 1.65 1vasA1 LYS 69 HD3 0.03 -0.01 -0.03 -0.04 1.68 1.63 1vasA1 LYS 69 HE2 0.08 -0.06 -0.12 -0.04 2.99 2.85 1vasA1 LYS 69 HE3 0.04 0.04 -0.02 -0.04 2.99 3.02 1vasA1 ARG 70 H -0.14 0.57 -0.10 -0.55 8.46 8.23 1vasA1 ARG 70 HA -0.14 -0.08 0.40 -0.75 4.34 3.77 1vasA1 ARG 70 HB2 -0.54 0.14 0.22 -0.04 1.90 1.68 1vasA1 ARG 70 HB3 -0.17 0.04 0.25 -0.04 1.80 1.87 1vasA1 ARG 70 HG2 -0.08 -0.05 0.00 -0.04 1.67 1.50 1vasA1 ARG 70 HG3 -0.15 -0.08 0.12 -0.04 1.67 1.52 1vasA1 ARG 70 HD2 -0.25 0.00 0.04 -0.04 3.22 2.97 1vasA1 ARG 70 HD3 -0.13 -0.04 0.04 -0.04 3.22 3.05 1vasA1 GLN 71 H 0.03 0.78 -0.20 -0.55 8.47 8.54 1vasA1 GLN 71 HA 0.04 -0.03 0.37 -0.75 4.36 3.98 1vasA1 GLN 71 HB2 0.16 -0.01 0.09 -0.04 2.15 2.34 1vasA1 GLN 71 HB3 0.10 0.15 0.18 -0.04 2.02 2.42 1vasA1 GLN 71 HG2 0.08 -0.02 -0.08 -0.04 2.40 2.33 1vasA1 GLN 71 HG3 0.05 0.02 0.09 -0.04 2.39 2.51 1vasA1 GLN 71 HE21 0.15 -0.05 0.06 -0.04 6.97 7.09 1vasA1 GLN 71 HE22 0.01 0.09 0.06 -0.04 7.69 7.81 1vasA1 ILE 72 H 0.02 0.45 -0.11 -0.55 8.25 8.06 1vasA1 ILE 72 HA 0.03 -0.01 0.37 -0.75 4.18 3.82 1vasA1 ILE 72 HB 0.00 0.15 0.19 -0.04 1.89 2.19 1vasA1 ILE 72 HG12 0.01 -0.07 0.08 -0.04 1.49 1.47 1vasA1 ILE 72 HG13 0.02 0.21 0.19 -0.04 1.21 1.58 1vasA1 ILE 72 HG23 0.01 -0.02 -0.05 -0.04 0.93 0.83 1vasA1 ILE 72 HD13 0.01 -0.03 0.04 -0.04 0.88 0.86 1vasA1 GLU 73 H -0.01 0.44 -0.11 -0.55 8.60 8.38 1vasA1 GLU 73 HA 0.01 -0.01 0.47 -0.75 4.29 4.01 1vasA1 GLU 73 HB2 -0.03 0.12 0.22 -0.04 2.09 2.37 1vasA1 GLU 73 HB3 -0.00 -0.07 0.03 -0.04 1.99 1.91 1vasA1 GLU 73 HG2 0.00 -0.03 0.07 -0.04 2.34 2.34 1vasA1 GLU 73 HG3 -0.01 0.03 0.04 -0.04 2.34 2.36 1vasA1 LEU 74 H 0.02 0.74 0.01 -0.55 8.37 8.59 1vasA1 LEU 74 HA 0.05 -0.07 0.34 -0.75 4.35 3.91 1vasA1 LEU 74 HB2 0.08 0.14 0.20 -0.04 1.64 2.02 1vasA1 LEU 74 HB3 0.14 -0.04 0.03 -0.04 1.64 1.72 1vasA1 LEU 74 HG 0.02 0.12 0.04 -0.04 1.64 1.77 1vasA1 LEU 74 HD13 0.04 -0.02 -0.14 -0.04 0.93 0.77 1vasA1 LEU 74 HD23 0.06 -0.02 0.02 -0.04 0.89 0.91 1vasA1 ILE 75 H 0.08 0.69 -0.08 -0.55 8.25 8.39 1vasA1 ILE 75 HA 0.10 -0.03 0.36 -0.75 4.18 3.86 1vasA1 ILE 75 HB 0.06 0.10 0.15 -0.04 1.89 2.16 1vasA1 ILE 75 HG12 0.27 0.00 0.04 -0.04 1.49 1.77 1vasA1 ILE 75 HG13 0.18 0.02 0.06 -0.04 1.21 1.43 1vasA1 ILE 75 HG23 0.05 -0.00 -0.10 -0.04 0.93 0.84 1vasA1 ILE 75 HD13 0.10 -0.03 -0.27 -0.04 0.88 0.63 1vasA1 ALA 76 H 0.02 0.50 -0.20 -0.55 8.40 8.17 1vasA1 ALA 76 HA -0.01 -0.01 0.37 -0.75 4.34 3.94 1vasA1 ALA 76 HB3 0.00 0.04 0.16 -0.04 1.41 1.57 1vasA1 GLU 77 H -0.01 0.48 0.01 -0.55 8.60 8.54 1vasA1 GLU 77 HA -0.06 -0.03 0.39 -0.75 4.29 3.84 1vasA1 GLU 77 HB2 0.00 -0.03 0.07 -0.04 2.09 2.09 1vasA1 GLU 77 HB3 -0.02 0.10 0.10 -0.04 1.99 2.14 1vasA1 GLU 77 HG2 0.01 0.13 -0.06 -0.04 2.34 2.38 1vasA1 GLU 77 HG3 -0.14 -0.05 -0.13 -0.04 2.34 1.99 1vasA1 CYS 78 H -0.06 0.59 -0.16 -0.55 8.50 8.31 1vasA1 CYS 78 HA -0.28 -0.06 0.36 -0.75 4.58 3.84 1vasA1 CYS 78 HB2 -0.11 0.20 0.17 -0.04 2.97 3.19 1vasA1 CYS 78 HB3 -0.14 -0.04 0.02 -0.04 2.97 2.76 1vasA1 LEU 79 H -0.10 0.55 -0.08 -0.55 8.37 8.20 1vasA1 LEU 79 HA -0.10 -0.00 0.44 -0.75 4.35 3.92 1vasA1 LEU 79 HB2 -0.05 0.17 0.21 -0.04 1.64 1.92 1vasA1 LEU 79 HB3 -0.05 -0.06 0.02 -0.04 1.64 1.50 1vasA1 LEU 79 HG -0.03 0.14 0.09 -0.04 1.64 1.80 1vasA1 LEU 79 HD13 -0.01 -0.02 0.01 -0.04 0.93 0.86 1vasA1 LEU 79 HD23 -0.03 -0.01 0.01 -0.04 0.89 0.81 1vasA1 LYS 80 H -0.12 0.57 -0.04 -0.55 8.42 8.28 1vasA1 LYS 80 HA -0.06 -0.01 0.42 -0.75 4.32 3.91 1vasA1 LYS 80 HB2 -0.11 0.18 0.24 -0.04 1.87 2.14 1vasA1 LYS 80 HB3 0.01 -0.06 0.02 -0.04 1.79 1.72 1vasA1 LYS 80 HG2 -0.02 -0.04 0.05 -0.04 1.46 1.41 1vasA1 LYS 80 HG3 -0.03 0.12 -0.07 -0.04 1.46 1.44 1vasA1 LYS 80 HD2 0.01 -0.05 -0.02 -0.04 1.69 1.59 1vasA1 LYS 80 HD3 0.03 -0.03 -0.00 -0.04 1.68 1.64 1vasA1 LYS 80 HE2 0.12 0.02 -0.01 -0.04 2.99 3.08 1vasA1 LYS 80 HE3 0.02 0.01 0.02 -0.04 2.99 3.00 1vasA1 ARG 81 H -0.43 0.51 -0.13 -0.55 8.46 7.86 1vasA1 ARG 81 HA -0.38 0.04 0.50 -0.75 4.34 3.75 1vasA1 ARG 81 HB2 -1.45 0.07 0.07 -0.04 1.90 0.55 1vasA1 ARG 81 HB3 -1.00 -0.13 0.14 -0.04 1.80 0.77 1vasA1 ARG 81 HG2 -1.80 -0.04 0.04 -0.04 1.67 -0.18 1vasA1 ARG 81 HG3 -0.68 0.23 0.10 -0.04 1.67 1.28 1vasA1 ARG 81 HD2 -0.62 0.02 -0.04 -0.04 3.22 2.55 1vasA1 ARG 81 HD3 -0.79 -0.19 0.06 -0.04 3.22 2.26 1vasA1 GLY 82 H -0.25 0.44 -0.73 -0.55 8.43 7.34 1vasA1 GLY 82 HA2 -0.09 0.07 0.30 -0.51 4.01 3.78 1vasA1 GLY 82 HA3 -0.08 -0.01 0.42 -0.51 4.01 3.84 1vasA1 PHE 83 H -0.23 0.50 -0.04 -0.55 8.34 8.02 1vasA1 PHE 83 HA -0.09 0.09 0.61 -0.75 4.62 4.47 1vasA1 PHE 83 HB2 -0.17 -0.02 0.06 -0.04 3.15 2.98 1vasA1 PHE 83 HB3 -0.14 -0.03 -0.10 -0.04 3.06 2.75 1vasA1 PHE 83 HD2 -0.13 0.04 -0.16 -0.04 7.28 6.99 1vasA1 PHE 83 HE2 -0.13 0.00 -0.02 -0.04 7.38 7.19 1vasA1 PHE 83 HZ -0.17 -0.16 0.00 -0.04 7.32 6.95 1vasA1 ASN 84 H 0.06 0.17 0.08 -0.55 8.53 8.29 1vasA1 ASN 84 HA 0.01 0.08 0.32 -0.75 4.76 4.41 1vasA1 ASN 84 HB2 0.00 -0.04 0.18 -0.04 2.88 2.98 1vasA1 ASN 84 HB3 0.00 0.00 0.05 -0.04 2.79 2.81 1vasA1 ASN 84 HD21 0.01 0.02 0.04 -0.04 7.03 7.06 1vasA1 ASN 84 HD22 0.00 -0.04 0.06 -0.04 7.74 7.72 1vasA1 ILE 85 H -0.03 0.43 0.33 -0.55 8.25 8.43 1vasA1 ILE 85 HA -0.04 0.08 0.75 -0.75 4.18 4.22 1vasA1 ILE 85 HB -0.15 -0.10 -0.06 -0.04 1.89 1.55 1vasA1 ILE 85 HG12 -0.10 0.29 0.09 -0.04 1.49 1.72 1vasA1 ILE 85 HG13 -0.04 -0.06 -0.01 -0.04 1.21 1.06 1vasA1 ILE 85 HG23 -0.53 0.01 -0.11 -0.04 0.93 0.26 1vasA1 ILE 85 HD13 -0.14 0.02 -0.04 -0.04 0.88 0.68 1vasA1 LYS 86 H 0.09 0.14 0.12 -0.55 8.42 8.21 1vasA1 LYS 86 HA 0.04 0.18 0.63 -0.75 4.32 4.42 1vasA1 LYS 86 HB2 0.08 -0.01 0.09 -0.04 1.87 1.98 1vasA1 LYS 86 HB3 0.05 0.00 0.04 -0.04 1.79 1.84 1vasA1 LYS 86 HG2 0.04 0.05 -0.05 -0.04 1.46 1.46 1vasA1 LYS 86 HG3 0.03 0.00 0.01 -0.04 1.46 1.46 1vasA1 LYS 86 HD2 0.02 -0.02 0.01 -0.04 1.69 1.67 1vasA1 LYS 86 HD3 0.02 0.04 -0.10 -0.04 1.68 1.61 1vasA1 LYS 86 HE2 0.01 0.04 -0.07 -0.04 2.99 2.94 1vasA1 LYS 86 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.93 1vasA1 ASP 87 H 0.24 0.08 -0.12 -0.55 8.40 8.04 1vasA1 ASP 87 HA 0.08 0.17 0.91 -0.75 4.63 5.04 1vasA1 ASP 87 HB2 0.15 0.02 0.18 -0.04 2.71 3.01 1vasA1 ASP 87 HB3 0.05 0.07 0.10 -0.04 2.70 2.88 1vasA1 THR 88 H 0.06 0.30 -0.10 -0.55 8.28 7.99 1vasA1 THR 88 HA 0.09 0.16 0.56 -0.75 4.39 4.44 1vasA1 THR 88 HB 0.03 -0.01 0.12 -0.04 4.32 4.42 1vasA1 THR 88 HG23 0.03 0.02 -0.12 -0.04 1.22 1.11 1vasA1 THR 89 H 0.05 0.05 -0.41 -0.55 8.28 7.43 1vasA1 THR 89 HA 0.03 0.20 1.01 -0.75 4.39 4.87 1vasA1 THR 89 HB 0.01 0.09 -0.11 -0.04 4.32 4.27 1vasA1 THR 89 HG23 0.01 -0.00 -0.09 -0.04 1.22 1.10 1vasA1 VAL 90 H 0.02 0.14 0.08 -0.55 8.24 7.93 1vasA1 VAL 90 HA 0.03 0.05 0.47 -0.75 4.13 3.93 1vasA1 VAL 90 HB -0.01 -0.00 0.04 -0.04 2.12 2.11 1vasA1 VAL 90 HG13 0.02 -0.00 0.02 -0.04 0.97 0.97 1vasA1 VAL 90 HG23 0.02 0.00 0.07 -0.04 0.95 1.00 1vasA1 GLN 91 H 0.00 0.10 0.15 -0.55 8.47 8.18 1vasA1 GLN 91 HA -0.04 0.08 0.39 -0.75 4.36 4.04 1vasA1 GLN 91 HB2 -0.10 0.02 -0.03 -0.04 2.15 2.00 1vasA1 GLN 91 HB3 -0.01 0.05 0.08 -0.04 2.02 2.10 1vasA1 GLN 91 HG2 -0.02 -0.06 0.12 -0.04 2.40 2.40 1vasA1 GLN 91 HG3 -0.28 -0.02 -0.06 -0.04 2.39 1.98 1vasA1 GLN 91 HE21 0.06 0.03 0.03 -0.04 6.97 7.04 1vasA1 GLN 91 HE22 0.03 -0.01 0.02 -0.04 7.69 7.69 1vasA1 ASP 92 H -0.07 0.15 0.13 -0.55 8.40 8.06 1vasA1 ASP 92 HA -0.09 0.12 0.72 -0.75 4.63 4.62 1vasA1 ASP 92 HB2 -0.04 0.08 0.10 -0.04 2.71 2.81 1vasA1 ASP 92 HB3 -0.05 0.02 0.21 -0.04 2.70 2.83 1vasA1 ILE 93 H -0.15 0.26 0.11 -0.55 8.25 7.93 1vasA1 ILE 93 HA -0.15 0.24 0.93 -0.75 4.18 4.44 1vasA1 ILE 93 HB -0.21 0.01 0.12 -0.04 1.89 1.77 1vasA1 ILE 93 HG12 -0.20 0.03 0.01 -0.04 1.49 1.29 1vasA1 ILE 93 HG13 -0.10 0.02 -0.09 -0.04 1.21 1.00 1vasA1 ILE 93 HG23 -0.72 0.04 -0.19 -0.04 0.93 0.02 1vasA1 ILE 93 HD13 -0.16 -0.00 -0.08 -0.04 0.88 0.59 1vasA1 SER 94 H -0.06 0.11 -0.29 -0.55 8.46 7.67 1vasA1 SER 94 HA -0.02 0.12 0.38 -0.75 4.49 4.22 1vasA1 SER 94 HB2 -0.02 0.05 0.04 -0.04 3.95 3.98 1vasA1 SER 94 HB3 -0.03 -0.02 0.06 -0.04 3.93 3.90 1vasA1 ASP 95 H -0.05 0.05 -0.41 -0.55 8.40 7.44 1vasA1 ASP 95 HA -0.01 0.14 0.51 -0.75 4.63 4.51 1vasA1 ASP 95 HB2 -0.02 0.03 0.10 -0.04 2.71 2.78 1vasA1 ASP 95 HB3 -0.03 -0.04 0.02 -0.04 2.70 2.62 1vasA1 ILE 96 H -0.02 0.31 -0.48 -0.55 8.25 7.51 1vasA1 ILE 96 HA -0.02 0.21 0.77 -0.75 4.18 4.39 1vasA1 ILE 96 HB -0.02 0.10 0.04 -0.04 1.89 1.96 1vasA1 ILE 96 HG12 -0.14 0.04 -0.09 -0.04 1.49 1.26 1vasA1 ILE 96 HG13 -0.08 -0.11 -0.26 -0.04 1.21 0.73 1vasA1 ILE 96 HG23 -0.03 0.03 -0.13 -0.04 0.93 0.75 1vasA1 ILE 96 HD13 -0.09 -0.00 -0.02 -0.04 0.88 0.73 1vasA1 PRO 97 HA 0.09 0.04 0.45 -0.51 4.44 4.52 1vasA1 PRO 97 HB2 0.40 -0.08 0.10 -0.04 2.28 2.66 1vasA1 PRO 97 HB3 0.14 0.01 0.12 -0.04 2.02 2.25 1vasA1 PRO 97 HG2 0.27 0.10 0.10 -0.04 2.03 2.47 1vasA1 PRO 97 HG3 0.12 0.08 0.10 -0.04 2.03 2.29 1vasA1 PRO 97 HD2 0.12 0.06 0.18 -0.04 3.68 4.00 1vasA1 PRO 97 HD3 0.05 0.24 0.24 -0.04 3.65 4.14 1vasA1 GLN 98 H 0.06 0.16 0.21 -0.55 8.47 8.35 1vasA1 GLN 98 HA 0.07 0.13 0.35 -0.75 4.36 4.16 1vasA1 GLN 98 HB2 0.03 0.04 0.07 -0.04 2.15 2.25 1vasA1 GLN 98 HB3 0.03 0.06 0.16 -0.04 2.02 2.23 1vasA1 GLN 98 HG2 0.02 -0.07 0.05 -0.04 2.40 2.36 1vasA1 GLN 98 HG3 0.02 0.03 0.03 -0.04 2.39 2.42 1vasA1 GLN 98 HE21 0.02 0.03 0.06 -0.04 6.97 7.04 1vasA1 GLN 98 HE22 0.02 0.01 0.06 -0.04 7.69 7.73 1vasA1 GLU 99 H 0.01 0.04 -0.38 -0.55 8.60 7.73 1vasA1 GLU 99 HA -0.06 0.08 0.27 -0.75 4.29 3.83 1vasA1 GLU 99 HB2 -0.24 0.00 0.07 -0.04 2.09 1.89 1vasA1 GLU 99 HB3 -0.10 -0.00 0.08 -0.04 1.99 1.93 1vasA1 GLU 99 HG2 -0.06 -0.04 -0.00 -0.04 2.34 2.20 1vasA1 GLU 99 HG3 -0.44 0.10 -0.08 -0.04 2.34 1.88 1vasA1 PHE 100 H 0.19 0.50 -0.45 -0.55 8.34 8.03 1vasA1 PHE 100 HA 0.03 0.17 0.79 -0.75 4.62 4.86 1vasA1 PHE 100 HB2 0.02 0.10 0.00 -0.04 3.15 3.23 1vasA1 PHE 100 HB3 0.02 -0.01 0.07 -0.04 3.06 3.09 1vasA1 PHE 100 HD2 -0.00 0.24 0.08 -0.04 7.28 7.55 1vasA1 PHE 100 HE2 0.05 0.02 -0.07 -0.04 7.38 7.34 1vasA1 PHE 100 HZ 0.16 0.12 -0.26 -0.04 7.32 7.31 1vasA1 ARG 101 H 0.13 0.34 -0.16 -0.55 8.46 8.21 1vasA1 ARG 101 HA 0.13 -0.08 0.76 -0.75 4.34 4.40 1vasA1 ARG 101 HB2 0.07 0.04 0.18 -0.04 1.90 2.15 1vasA1 ARG 101 HB3 0.07 -0.07 0.01 -0.04 1.80 1.76 1vasA1 ARG 101 HG2 0.08 -0.07 -0.18 -0.04 1.67 1.46 1vasA1 ARG 101 HG3 0.13 0.03 -0.18 -0.04 1.67 1.60 1vasA1 ARG 101 HD2 0.01 -0.12 -0.07 -0.04 3.22 3.00 1vasA1 ARG 101 HD3 -0.01 0.09 0.01 -0.04 3.22 3.27 1vasA1 GLY 102 H 0.09 0.31 -0.18 -0.55 8.43 8.11 1vasA1 GLY 102 HA2 0.06 0.14 0.93 -0.51 4.01 4.62 1vasA1 GLY 102 HA3 0.05 0.22 0.42 -0.51 4.01 4.18 1vasA1 ASP 103 H 0.08 0.13 0.17 -0.55 8.40 8.23 1vasA1 ASP 103 HA 0.20 -0.07 0.73 -0.75 4.63 4.73 1vasA1 ASP 103 HB2 0.09 0.03 0.10 -0.04 2.71 2.88 1vasA1 ASP 103 HB3 0.10 0.03 -0.02 -0.04 2.70 2.77 1vasA1 TYR 104 H 0.23 0.30 0.11 -0.55 8.29 8.38 1vasA1 TYR 104 HA -0.07 0.11 0.56 -0.75 4.56 4.40 1vasA1 TYR 104 HB2 -0.21 0.18 -0.15 -0.04 3.06 2.84 1vasA1 TYR 104 HB3 -0.31 -0.09 -0.03 -0.04 2.98 2.52 1vasA1 TYR 104 HD2 -1.00 0.02 -0.05 -0.04 7.15 6.08 1vasA1 TYR 104 HE2 -0.08 -0.01 -0.09 -0.04 6.85 6.64 1vasA1 ILE 105 H -0.14 0.21 0.03 -0.55 8.25 7.80 1vasA1 ILE 105 HA -0.15 0.20 0.89 -0.75 4.18 4.37 1vasA1 ILE 105 HB -0.06 -0.03 0.17 -0.04 1.89 1.94 1vasA1 ILE 105 HG12 -0.00 -0.10 -0.17 -0.04 1.49 1.18 1vasA1 ILE 105 HG13 0.00 0.01 -0.00 -0.04 1.21 1.18 1vasA1 ILE 105 HG23 -0.04 0.02 -0.05 -0.04 0.93 0.82 1vasA1 ILE 105 HD13 0.01 0.02 0.02 -0.04 0.88 0.89 1vasA1 PRO 106 HA -0.42 -0.01 0.46 -0.51 4.44 3.96 1vasA1 PRO 106 HB2 -0.12 -0.01 -0.03 -0.04 2.28 2.08 1vasA1 PRO 106 HB3 -0.26 -0.00 0.06 -0.04 2.02 1.77 1vasA1 PRO 106 HG2 -0.03 0.04 0.07 -0.04 2.03 2.06 1vasA1 PRO 106 HG3 0.04 0.07 0.05 -0.04 2.03 2.14 1vasA1 PRO 106 HD2 -0.13 0.18 0.17 -0.04 3.68 3.86 1vasA1 PRO 106 HD3 -1.19 0.11 -0.15 -0.04 3.65 2.37 1vasA1 HIS 107 H 0.07 0.05 0.24 -0.55 8.41 8.23 1vasA1 HIS 107 HA -0.04 0.21 0.72 -0.75 4.63 4.77 1vasA1 HIS 107 HB2 0.01 0.17 0.17 -0.04 3.26 3.57 1vasA1 HIS 107 HB3 0.01 -0.14 0.18 -0.04 3.20 3.22 1vasA1 HIS 107 HD2 -0.00 0.10 0.09 -0.04 6.97 7.12 1vasA1 HIS 107 HE1 0.01 0.08 0.02 -0.04 7.75 7.81 1vasA1 GLU 108 H -0.55 0.24 0.15 -0.55 8.60 7.90 1vasA1 GLU 108 HA -0.13 0.08 0.26 -0.75 4.29 3.75 1vasA1 GLU 108 HB2 -0.38 0.00 0.14 -0.04 2.09 1.81 1vasA1 GLU 108 HB3 -0.15 0.04 0.02 -0.04 1.99 1.87 1vasA1 GLU 108 HG2 -0.16 0.03 0.09 -0.04 2.34 2.26 1vasA1 GLU 108 HG3 -0.11 0.05 0.05 -0.04 2.34 2.29 1vasA1 ALA 109 H -0.17 0.07 -0.31 -0.55 8.40 7.45 1vasA1 ALA 109 HA 0.04 0.11 0.46 -0.75 4.34 4.20 1vasA1 ALA 109 HB3 0.25 0.03 0.03 -0.04 1.41 1.68 1vasA1 SER 110 H 0.15 0.20 -0.09 -0.55 8.46 8.18 1vasA1 SER 110 HA 0.15 0.12 0.47 -0.75 4.49 4.47 1vasA1 SER 110 HB2 0.00 0.03 0.19 -0.04 3.95 4.13 1vasA1 SER 110 HB3 -0.09 0.02 0.07 -0.04 3.93 3.89 1vasA1 ILE 111 H -0.03 0.44 -0.20 -0.55 8.25 7.90 1vasA1 ILE 111 HA -0.08 -0.05 0.26 -0.75 4.18 3.56 1vasA1 ILE 111 HB -0.03 0.14 0.01 -0.04 1.89 1.97 1vasA1 ILE 111 HG12 -0.03 0.01 -0.09 -0.04 1.49 1.34 1vasA1 ILE 111 HG13 -0.06 -0.01 -0.11 -0.04 1.21 0.98 1vasA1 ILE 111 HG23 -0.00 -0.01 -0.24 -0.04 0.93 0.64 1vasA1 ILE 111 HD13 -0.04 0.01 -0.18 -0.04 0.88 0.63 1vasA1 ALA 112 H 0.00 0.46 -0.15 -0.55 8.40 8.17 1vasA1 ALA 112 HA 0.01 0.01 0.43 -0.75 4.34 4.04 1vasA1 ALA 112 HB3 0.02 0.05 0.09 -0.04 1.41 1.52 1vasA1 ILE 113 H 0.06 0.42 -0.35 -0.55 8.25 7.84 1vasA1 ILE 113 HA 0.07 0.02 0.44 -0.75 4.18 3.95 1vasA1 ILE 113 HB 0.20 0.25 0.21 -0.04 1.89 2.50 1vasA1 ILE 113 HG12 0.11 -0.01 -0.00 -0.04 1.49 1.54 1vasA1 ILE 113 HG13 0.07 -0.03 0.02 -0.04 1.21 1.23 1vasA1 ILE 113 HG23 0.21 -0.02 -0.18 -0.04 0.93 0.90 1vasA1 ILE 113 HD13 0.06 0.15 0.00 -0.04 0.88 1.06 1vasA1 SER 114 H 0.07 0.39 -0.15 -0.55 8.46 8.23 1vasA1 SER 114 HA 0.19 0.05 0.36 -0.75 4.49 4.33 1vasA1 SER 114 HB2 -0.04 0.06 0.12 -0.04 3.95 4.04 1vasA1 SER 114 HB3 0.02 0.22 0.17 -0.04 3.93 4.29 1vasA1 GLN 115 H 0.04 0.56 -0.17 -0.55 8.47 8.35 1vasA1 GLN 115 HA 0.03 -0.04 0.42 -0.75 4.36 4.01 1vasA1 GLN 115 HB2 0.02 0.01 0.12 -0.04 2.15 2.26 1vasA1 GLN 115 HB3 0.02 0.14 0.18 -0.04 2.02 2.32 1vasA1 GLN 115 HG2 0.01 0.03 -0.03 -0.04 2.40 2.37 1vasA1 GLN 115 HG3 0.02 -0.05 -0.15 -0.04 2.39 2.16 1vasA1 GLN 115 HE21 0.02 -0.04 -0.02 -0.04 6.97 6.89 1vasA1 GLN 115 HE22 0.02 0.03 -0.02 -0.04 7.69 7.67 1vasA1 ALA 116 H 0.03 0.63 -0.02 -0.55 8.40 8.49 1vasA1 ALA 116 HA 0.01 -0.02 0.29 -0.75 4.34 3.87 1vasA1 ALA 116 HB3 0.02 0.05 0.09 -0.04 1.41 1.53 1vasA1 ARG 117 H 0.03 0.38 -0.40 -0.55 8.46 7.91 1vasA1 ARG 117 HA -0.01 0.02 0.36 -0.75 4.34 3.96 1vasA1 ARG 117 HB2 0.00 -0.00 0.07 -0.04 1.90 1.93 1vasA1 ARG 117 HB3 0.01 0.14 0.14 -0.04 1.80 2.06 1vasA1 ARG 117 HG2 -0.05 -0.02 -0.02 -0.04 1.67 1.54 1vasA1 ARG 117 HG3 -0.06 -0.01 -0.16 -0.04 1.67 1.40 1vasA1 ARG 117 HD2 -0.03 0.01 -0.05 -0.04 3.22 3.10 1vasA1 ARG 117 HD3 -0.02 -0.04 0.05 -0.04 3.22 3.18 1vasA1 LEU 118 H -0.01 0.44 0.05 -0.55 8.37 8.31 1vasA1 LEU 118 HA -0.08 -0.01 0.40 -0.75 4.35 3.91 1vasA1 LEU 118 HB2 0.01 0.18 0.28 -0.04 1.64 2.07 1vasA1 LEU 118 HB3 0.04 -0.06 0.01 -0.04 1.64 1.59 1vasA1 LEU 118 HG 0.07 -0.06 0.01 -0.04 1.64 1.61 1vasA1 LEU 118 HD13 -0.32 -0.01 -0.00 -0.04 0.93 0.55 1vasA1 LEU 118 HD23 0.02 0.06 -0.01 -0.04 0.89 0.93 1vasA1 ASP 119 H -0.01 0.72 -0.11 -0.55 8.40 8.46 1vasA1 ASP 119 HA -0.06 -0.02 0.39 -0.75 4.63 4.18 1vasA1 ASP 119 HB2 -0.00 0.09 -0.06 -0.04 2.71 2.70 1vasA1 ASP 119 HB3 -0.01 -0.01 0.05 -0.04 2.70 2.69 1vasA1 GLU 120 H -0.01 0.47 -0.45 -0.55 8.60 8.06 1vasA1 GLU 120 HA -0.01 0.13 0.95 -0.75 4.29 4.61 1vasA1 GLU 120 HB2 0.00 -0.06 0.11 -0.04 2.09 2.10 1vasA1 GLU 120 HB3 -0.00 0.01 0.01 -0.04 1.99 1.97 1vasA1 GLU 120 HG2 -0.00 0.25 0.22 -0.04 2.34 2.76 1vasA1 GLU 120 HG3 -0.00 -0.03 -0.17 -0.04 2.34 2.09 1vasA1 LYS 121 H -0.01 0.39 0.01 -0.55 8.42 8.26 1vasA1 LYS 121 HA 0.05 0.13 0.70 -0.75 4.32 4.45 1vasA1 LYS 121 HB2 0.10 0.07 0.17 -0.04 1.87 2.16 1vasA1 LYS 121 HB3 0.22 -0.06 0.03 -0.04 1.79 1.94 1vasA1 LYS 121 HG2 0.03 -0.02 -0.04 -0.04 1.46 1.38 1vasA1 LYS 121 HG3 -0.01 0.21 -0.02 -0.04 1.46 1.60 1vasA1 LYS 121 HD2 -0.01 -0.03 -0.05 -0.04 1.69 1.56 1vasA1 LYS 121 HD3 0.00 -0.04 -0.05 -0.04 1.68 1.55 1vasA1 LYS 121 HE2 0.09 -0.02 -0.03 -0.04 2.99 2.99 1vasA1 LYS 121 HE3 0.11 0.01 0.02 -0.04 2.99 3.09 1vasA1 ILE 122 H -0.15 0.33 -0.01 -0.55 8.25 7.87 1vasA1 ILE 122 HA -1.09 0.10 0.48 -0.75 4.18 2.91 1vasA1 ILE 122 HB -0.30 0.01 0.07 -0.04 1.89 1.64 1vasA1 ILE 122 HG12 -1.38 -0.07 0.01 -0.04 1.49 0.01 1vasA1 ILE 122 HG13 -0.35 0.36 0.07 -0.04 1.21 1.26 1vasA1 ILE 122 HG23 -0.59 -0.01 -0.10 -0.04 0.93 0.19 1vasA1 ILE 122 HD13 -0.74 -0.02 -0.04 -0.04 0.88 0.04 1vasA1 ALA 123 H -0.07 0.20 -0.27 -0.55 8.40 7.72 1vasA1 ALA 123 HA 0.03 -0.00 0.19 -0.75 4.34 3.81 1vasA1 ALA 123 HB3 0.01 0.04 0.07 -0.04 1.41 1.49 1vasA1 GLN 124 H 0.05 0.13 -0.98 -0.55 8.47 7.12 1vasA1 GLN 124 HA 0.03 0.03 0.43 -0.75 4.36 4.10 1vasA1 GLN 124 HB2 0.09 0.19 -0.03 -0.04 2.15 2.37 1vasA1 GLN 124 HB3 0.03 -0.06 0.02 -0.04 2.02 1.97 1vasA1 GLN 124 HG2 0.02 -0.06 0.05 -0.04 2.40 2.37 1vasA1 GLN 124 HG3 0.03 0.26 0.10 -0.04 2.39 2.74 1vasA1 GLN 124 HE21 0.02 -0.07 0.00 -0.04 6.97 6.88 1vasA1 GLN 124 HE22 0.02 0.14 0.00 -0.04 7.69 7.81 1vasA1 ARG 125 H 0.17 0.68 -0.40 -0.55 8.46 8.36 1vasA1 ARG 125 HA 0.10 0.04 0.42 -0.75 4.34 4.14 1vasA1 ARG 125 HB2 0.11 -0.15 0.15 -0.04 1.90 1.97 1vasA1 ARG 125 HB3 -0.04 0.11 0.06 -0.04 1.80 1.89 1vasA1 ARG 125 HG2 0.23 -0.01 -0.26 -0.04 1.67 1.59 1vasA1 ARG 125 HG3 0.45 -0.06 0.05 -0.04 1.67 2.08 1vasA1 ARG 125 HD2 -0.15 0.04 -0.12 -0.04 3.22 2.95 1vasA1 ARG 125 HD3 -0.16 -0.01 -0.04 -0.04 3.22 2.97 1vasA1 PRO 126 HA 0.23 0.04 0.30 -0.51 4.44 4.50 1vasA1 PRO 126 HB2 0.14 -0.00 -0.29 -0.04 2.28 2.09 1vasA1 PRO 126 HB3 0.10 -0.01 -0.10 -0.04 2.02 1.97 1vasA1 PRO 126 HG2 0.11 -0.07 0.05 -0.04 2.03 2.07 1vasA1 PRO 126 HG3 0.08 0.08 0.02 -0.04 2.03 2.18 1vasA1 PRO 126 HD2 0.10 0.09 0.02 -0.04 3.68 3.85 1vasA1 PRO 126 HD3 0.09 0.43 -0.08 -0.04 3.65 4.05 1vasA1 THR 127 H 0.16 0.10 -0.10 -0.55 8.28 7.89 1vasA1 THR 127 HA 0.14 0.23 0.46 -0.75 4.39 4.47 1vasA1 THR 127 HB 0.10 0.02 0.09 -0.04 4.32 4.49 1vasA1 THR 127 HG23 0.09 -0.01 0.04 -0.04 1.22 1.30 1vasA1 TRP 128 H 0.34 0.06 -0.48 -0.55 7.97 7.34 1vasA1 TRP 128 HA -0.00 0.08 0.40 -0.75 4.62 4.35 1vasA1 TRP 128 HB2 -0.03 -0.06 0.02 -0.04 3.23 3.12 1vasA1 TRP 128 HB3 -0.09 0.18 0.05 -0.04 3.23 3.32 1vasA1 TRP 128 HD1 -0.05 -0.00 0.01 -0.04 7.22 7.13 1vasA1 TRP 128 HE1 -0.08 -0.01 -0.00 -0.04 10.20 10.07 1vasA1 TRP 128 HE3 -1.00 0.12 -0.16 -0.04 7.59 6.51 1vasA1 TRP 128 HZ2 -0.12 0.00 -0.01 -0.04 7.44 7.27 1vasA1 TRP 128 HZ3 -0.81 -0.04 -0.05 -0.04 7.13 6.18 1vasA1 TRP 128 HH2 -0.18 -0.02 -0.02 -0.04 7.19 6.93 1vasA1 TYR 129 H 0.40 0.30 -0.15 -0.55 8.29 8.29 1vasA1 TYR 129 HA -0.27 -0.04 0.64 -0.75 4.56 4.13 1vasA1 TYR 129 HB2 -0.06 0.11 0.14 -0.04 3.06 3.20 1vasA1 TYR 129 HB3 -0.24 -0.09 -0.06 -0.04 2.98 2.54 1vasA1 TYR 129 HD2 -0.09 0.11 0.05 -0.04 7.15 7.18 1vasA1 TYR 129 HE2 -0.26 0.03 0.02 -0.04 6.85 6.60 1vasA1 LYS 130 H -0.10 0.03 0.20 -0.55 8.42 7.99 1vasA1 LYS 130 HA 0.17 0.32 0.73 -0.75 4.32 4.78 1vasA1 LYS 130 HB2 -0.08 -0.11 -0.07 -0.04 1.87 1.58 1vasA1 LYS 130 HB3 0.02 -0.08 -0.50 -0.04 1.79 1.20 1vasA1 LYS 130 HG2 -0.04 0.03 -0.42 -0.04 1.46 1.00 1vasA1 LYS 130 HG3 -0.23 0.16 -0.28 -0.04 1.46 1.06 1vasA1 LYS 130 HD2 -0.16 -0.11 -0.07 -0.04 1.69 1.30 1vasA1 LYS 130 HD3 -0.07 0.34 -0.09 -0.04 1.68 1.82 1vasA1 LYS 130 HE2 -0.13 -0.03 0.01 -0.04 2.99 2.80 1vasA1 LYS 130 HE3 -0.11 0.02 -0.03 -0.04 2.99 2.84 1vasA1 TYR 131 H 0.19 0.82 0.24 -0.55 8.29 8.99 1vasA1 TYR 131 HA 0.15 0.03 0.90 -0.75 4.56 4.89 1vasA1 TYR 131 HB2 0.03 -0.02 -0.00 -0.04 3.06 3.03 1vasA1 TYR 131 HB3 -0.01 0.05 0.20 -0.04 2.98 3.18 1vasA1 TYR 131 HD2 0.11 0.00 0.00 -0.04 7.15 7.22 1vasA1 TYR 131 HE2 0.07 0.06 -0.04 -0.04 6.85 6.90 1vasA1 TYR 132 H -0.25 0.17 0.12 -0.55 8.29 7.77 1vasA1 TYR 132 HA -0.18 0.09 0.38 -0.75 4.56 4.10 1vasA1 TYR 132 HB2 -0.30 0.06 -0.20 -0.04 3.06 2.58 1vasA1 TYR 132 HB3 -0.17 0.05 0.26 -0.04 2.98 3.08 1vasA1 TYR 132 HD2 -1.01 -0.02 -0.01 -0.04 7.15 6.07 1vasA1 TYR 132 HE2 -0.32 0.08 -0.03 -0.04 6.85 6.54 1vasA1 GLY 133 H 0.04 -0.03 -0.35 -0.55 8.43 7.54 1vasA1 GLY 133 HA2 0.01 -0.02 0.26 -0.51 4.01 3.76 1vasA1 GLY 133 HA3 0.03 0.17 0.42 -0.51 4.01 4.12 1vasA1 LYS 134 H 0.07 0.63 -0.35 -0.55 8.42 8.21 1vasA1 LYS 134 HA 0.02 0.21 1.01 -0.75 4.32 4.80 1vasA1 LYS 134 HB2 0.02 -0.00 -0.07 -0.04 1.87 1.77 1vasA1 LYS 134 HB3 0.02 0.04 -0.03 -0.04 1.79 1.77 1vasA1 LYS 134 HG2 0.08 -0.09 0.12 -0.04 1.46 1.53 1vasA1 LYS 134 HG3 0.03 -0.04 -0.03 -0.04 1.46 1.38 1vasA1 LYS 134 HD2 0.03 -0.04 0.05 -0.04 1.69 1.69 1vasA1 LYS 134 HD3 0.08 0.27 0.07 -0.04 1.68 2.06 1vasA1 LYS 134 HE2 0.01 -0.06 0.01 -0.04 2.99 2.91 1vasA1 LYS 134 HE3 -0.01 0.01 0.05 -0.04 2.99 3.01 1vasA1 ALA 135 H 0.02 0.19 0.12 -0.55 8.40 8.19 1vasA1 ALA 135 HA 0.10 0.22 0.51 -0.75 4.34 4.42 1vasA1 ALA 135 HB3 0.06 0.04 0.18 -0.04 1.41 1.65 1vasA1 ILE 136 H -0.10 0.33 0.36 -0.55 8.25 8.29 1vasA1 ILE 136 HA -0.08 0.09 0.45 -0.75 4.18 3.88 1vasA1 ILE 136 HB -0.21 -0.03 0.07 -0.04 1.89 1.69 1vasA1 ILE 136 HG12 -0.80 -0.01 0.06 -0.04 1.49 0.70 1vasA1 ILE 136 HG13 -1.08 0.02 -0.39 -0.04 1.21 -0.28 1vasA1 ILE 136 HG23 -0.03 0.04 0.00 -0.04 0.93 0.91 1vasA1 ILE 136 HD13 -0.51 -0.01 -0.04 -0.04 0.88 0.28 1vasA1 TYR 137 H -0.05 0.19 -0.13 -0.55 8.29 7.74 1vasA1 TYR 137 HA 0.02 0.05 0.67 -0.75 4.56 4.53 1vasA1 TYR 137 HB2 0.08 0.27 0.11 -0.04 3.06 3.48 1vasA1 TYR 137 HB3 0.02 -0.08 0.02 -0.04 2.98 2.90 1vasA1 TYR 137 HD2 0.03 0.27 -0.04 -0.04 7.15 7.38 1vasA1 TYR 137 HE2 0.01 -0.02 -0.26 -0.04 6.85 6.54 1vasA1 ALA 138 H 0.11 0.15 -0.00 -0.55 8.40 8.11 1vasA1 ALA 138 HA 0.08 0.00 0.10 -0.75 4.34 3.77 1vasA1 ALA 138 HB3 0.11 0.05 -0.10 -0.04 1.41 1.43