============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 7 1.000 15.104 18.151 40.110 -99.200 -91.000 TYR 11 0.840 13.665 22.067 36.003 -99.200 -91.000 TYR 18 0.840 0.702 22.179 34.782 -99.200 -91.000 PHE 19 1.000 5.446 16.239 39.215 -99.200 -91.000 HIS 36 0.900 20.492 5.975 37.081 -99.200 -91.000 HIS 49 0.900 18.243 0.289 28.021 -99.200 -91.000 TYR 50 0.840 22.352 6.969 30.736 -99.200 -91.000 PHE 61 1.000 22.861 16.107 26.057 -99.200 -91.000 TRP 62 1.040 21.580 11.806 28.114 -99.200 -91.000 TRP6 62 1.020 19.416 12.524 27.470 -99.200 -91.000 HIS 76 0.900 14.147 10.185 27.428 -99.200 -91.000 PHE 80 1.000 10.930 17.755 35.660 -99.200 -91.000 PHE 87 1.000 0.778 10.689 26.237 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2pvdA1 LEU 11 HA 0.02 0.03 0.21 -0.75 4.35 3.85 2pvdA1 LEU 11 HB2 0.00 0.08 0.04 -0.04 1.64 1.72 2pvdA1 LEU 11 HB3 0.01 -0.04 0.03 -0.04 1.64 1.59 2pvdA1 LEU 11 HG 0.01 -0.06 -0.23 -0.04 1.64 1.32 2pvdA1 LEU 11 HD13 -0.01 0.02 -0.03 -0.04 0.93 0.87 2pvdA1 LEU 11 HD23 -0.00 0.01 -0.09 -0.04 0.89 0.77 2pvdA1 ALA 12 H 0.02 0.27 0.13 -0.55 8.40 8.27 2pvdA1 ALA 12 HA 0.03 0.08 0.53 -0.75 4.34 4.22 2pvdA1 ALA 12 HB3 0.02 0.03 0.10 -0.04 1.41 1.52 2pvdA1 ALA 13 H 0.04 0.22 -0.05 -0.55 8.40 8.06 2pvdA1 ALA 13 HA 0.07 0.10 0.48 -0.75 4.34 4.23 2pvdA1 ALA 13 HB3 0.04 0.05 0.04 -0.04 1.41 1.50 2pvdA1 MET 14 H 0.07 0.14 -0.38 -0.55 8.47 7.74 2pvdA1 MET 14 HA 0.21 0.10 0.39 -0.75 4.52 4.47 2pvdA1 MET 14 HB2 0.06 0.00 0.04 -0.04 2.15 2.22 2pvdA1 MET 14 HB3 0.07 0.12 -0.00 -0.04 2.03 2.17 2pvdA1 MET 14 HG2 0.07 0.02 -0.02 -0.04 2.63 2.66 2pvdA1 MET 14 HG3 0.16 -0.05 0.00 -0.04 2.56 2.63 2pvdA1 MET 14 HE3 -0.00 0.02 -0.20 -0.04 2.10 1.87 2pvdA1 LYS 15 H 0.07 0.37 -0.30 -0.55 8.42 8.01 2pvdA1 LYS 15 HA 0.05 0.02 0.39 -0.75 4.32 4.03 2pvdA1 LYS 15 HB2 0.03 0.03 0.11 -0.04 1.87 2.00 2pvdA1 LYS 15 HB3 0.05 0.12 0.22 -0.04 1.79 2.14 2pvdA1 LYS 15 HG2 0.06 -0.01 -0.31 -0.04 1.46 1.16 2pvdA1 LYS 15 HG3 0.04 -0.01 -0.00 -0.04 1.46 1.44 2pvdA1 LYS 15 HD2 0.02 -0.04 0.01 -0.04 1.69 1.64 2pvdA1 LYS 15 HD3 0.04 0.01 0.03 -0.04 1.68 1.71 2pvdA1 LYS 15 HE2 0.04 0.48 0.00 -0.04 2.99 3.47 2pvdA1 LYS 15 HE3 0.03 -0.23 0.03 -0.04 2.99 2.77 2pvdA1 ASN 16 H 0.09 0.48 -0.14 -0.55 8.53 8.42 2pvdA1 ASN 16 HA 0.08 0.01 0.41 -0.75 4.76 4.51 2pvdA1 ASN 16 HB2 0.07 0.02 0.13 -0.04 2.88 3.06 2pvdA1 ASN 16 HB3 0.10 0.09 0.13 -0.04 2.79 3.07 2pvdA1 ASN 16 HD21 0.05 0.01 0.01 -0.04 7.03 7.06 2pvdA1 ASN 16 HD22 0.06 -0.03 0.10 -0.04 7.74 7.82 2pvdA1 PHE 17 H 0.25 0.53 -0.22 -0.55 8.34 8.35 2pvdA1 PHE 17 HA 0.09 0.01 0.38 -0.75 4.62 4.34 2pvdA1 PHE 17 HB2 0.06 0.00 0.08 -0.04 3.15 3.25 2pvdA1 PHE 17 HB3 0.08 0.07 0.18 -0.04 3.06 3.35 2pvdA1 PHE 17 HD2 0.08 0.00 -0.01 -0.04 7.28 7.30 2pvdA1 PHE 17 HE2 -0.04 -0.02 -0.10 -0.04 7.38 7.17 2pvdA1 PHE 17 HZ -0.22 -0.06 -0.20 -0.04 7.32 6.80 2pvdA1 ALA 18 H 0.07 0.54 -0.18 -0.55 8.40 8.29 2pvdA1 ALA 18 HA -0.20 -0.00 0.35 -0.75 4.34 3.73 2pvdA1 ALA 18 HB3 0.11 0.02 0.04 -0.04 1.41 1.53 2pvdA1 GLU 19 H 0.15 0.45 -0.15 -0.55 8.60 8.51 2pvdA1 GLU 19 HA 0.05 0.07 0.39 -0.75 4.29 4.05 2pvdA1 GLU 19 HB2 0.07 0.06 0.17 -0.04 2.09 2.35 2pvdA1 GLU 19 HB3 0.03 0.04 0.15 -0.04 1.99 2.17 2pvdA1 GLU 19 HG2 0.33 -0.12 0.04 -0.04 2.34 2.55 2pvdA1 GLU 19 HG3 0.19 0.40 0.16 -0.04 2.34 3.05 2pvdA1 GLN 20 H 0.02 0.55 -0.13 -0.55 8.47 8.35 2pvdA1 GLN 20 HA -0.04 0.04 0.54 -0.75 4.36 4.15 2pvdA1 GLN 20 HB2 0.03 -0.04 0.02 -0.04 2.15 2.12 2pvdA1 GLN 20 HB3 0.03 -0.04 0.09 -0.04 2.02 2.06 2pvdA1 GLN 20 HG2 0.05 0.34 0.34 -0.04 2.40 3.09 2pvdA1 GLN 20 HG3 0.09 0.03 0.12 -0.04 2.39 2.58 2pvdA1 GLN 20 HE21 0.18 -0.04 -0.04 -0.04 6.97 7.03 2pvdA1 GLN 20 HE22 0.37 0.02 0.05 -0.04 7.69 8.09 2pvdA1 TYR 21 H -0.08 0.66 -0.01 -0.55 8.29 8.31 2pvdA1 TYR 21 HA -0.18 0.03 0.42 -0.75 4.56 4.08 2pvdA1 TYR 21 HB2 -0.50 0.08 0.10 -0.04 3.06 2.70 2pvdA1 TYR 21 HB3 -0.66 0.03 0.05 -0.04 2.98 2.37 2pvdA1 TYR 21 HD2 -0.98 -0.01 -0.09 -0.04 7.15 6.02 2pvdA1 TYR 21 HE2 -0.25 -0.01 -0.09 -0.04 6.85 6.46 2pvdA1 ALA 22 H -0.05 0.60 -0.23 -0.55 8.40 8.17 2pvdA1 ALA 22 HA -0.20 -0.06 0.31 -0.75 4.34 3.63 2pvdA1 ALA 22 HB3 -0.20 0.08 0.04 -0.04 1.41 1.29 2pvdA1 LYS 23 H -0.20 0.33 -0.29 -0.55 8.42 7.71 2pvdA1 LYS 23 HA -0.25 0.08 0.63 -0.75 4.32 4.02 2pvdA1 LYS 23 HB2 -0.12 0.09 0.18 -0.04 1.87 1.97 2pvdA1 LYS 23 HB3 -0.13 -0.07 0.08 -0.04 1.79 1.63 2pvdA1 LYS 23 HG2 -0.19 -0.09 0.07 -0.04 1.46 1.21 2pvdA1 LYS 23 HG3 -0.20 0.24 0.18 -0.04 1.46 1.65 2pvdA1 LYS 23 HD2 -0.08 -0.03 0.03 -0.04 1.69 1.57 2pvdA1 LYS 23 HD3 -0.08 -0.09 0.02 -0.04 1.68 1.49 2pvdA1 LYS 23 HE2 -0.09 -0.12 -0.01 -0.04 2.99 2.73 2pvdA1 LYS 23 HE3 -0.11 0.32 0.09 -0.04 2.99 3.25 2pvdA1 ARG 24 H -0.22 0.48 -0.09 -0.55 8.46 8.08 2pvdA1 ARG 24 HA -0.14 0.01 0.44 -0.75 4.34 3.89 2pvdA1 ARG 24 HB2 -0.12 -0.01 0.12 -0.04 1.90 1.85 2pvdA1 ARG 24 HB3 -0.34 0.08 0.18 -0.04 1.80 1.68 2pvdA1 ARG 24 HG2 -0.19 0.03 -0.13 -0.04 1.67 1.34 2pvdA1 ARG 24 HG3 -0.09 -0.06 0.06 -0.04 1.67 1.54 2pvdA1 ARG 24 HD2 0.01 -0.05 -0.02 -0.04 3.22 3.13 2pvdA1 ARG 24 HD3 -0.08 0.01 -0.02 -0.04 3.22 3.09 2pvdA1 THR 25 H -0.40 0.36 -0.30 -0.55 8.28 7.39 2pvdA1 THR 25 HA -0.23 0.17 0.78 -0.75 4.39 4.35 2pvdA1 THR 25 HB -0.27 -0.03 0.04 -0.04 4.32 4.03 2pvdA1 THR 25 HG23 -0.87 -0.01 -0.09 -0.04 1.22 0.22 2pvdA1 ASP 26 H -0.21 0.23 -0.41 -0.55 8.40 7.47 2pvdA1 ASP 26 HA -0.16 0.03 0.34 -0.75 4.63 4.09 2pvdA1 ASP 26 HB2 -0.04 0.17 0.09 -0.04 2.71 2.89 2pvdA1 ASP 26 HB3 0.00 -0.10 0.19 -0.04 2.70 2.75 2pvdA1 THR 27 H -0.21 0.54 0.05 -0.55 8.28 8.11 2pvdA1 THR 27 HA 0.14 0.18 0.84 -0.75 4.39 4.80 2pvdA1 THR 27 HB 0.16 -0.11 -0.20 -0.04 4.32 4.13 2pvdA1 THR 27 HG23 0.02 0.03 -0.34 -0.04 1.22 0.89 2pvdA1 TYR 28 H 0.29 0.82 0.28 -0.55 8.29 9.14 2pvdA1 TYR 28 HA -0.13 0.20 0.99 -0.75 4.56 4.86 2pvdA1 TYR 28 HB2 0.03 -0.02 -0.05 -0.04 3.06 2.98 2pvdA1 TYR 28 HB3 0.00 0.00 -0.06 -0.04 2.98 2.89 2pvdA1 TYR 28 HD2 -0.03 -0.13 -0.42 -0.04 7.15 6.54 2pvdA1 TYR 28 HE2 -0.04 0.04 -0.13 -0.04 6.85 6.69 2pvdA1 PHE 29 H 0.06 0.56 0.22 -0.55 8.34 8.63 2pvdA1 PHE 29 HA 0.04 0.30 0.58 -0.75 4.62 4.78 2pvdA1 PHE 29 HB2 0.05 -0.01 -0.02 -0.04 3.15 3.13 2pvdA1 PHE 29 HB3 0.02 -0.07 0.03 -0.04 3.06 3.00 2pvdA1 PHE 29 HD2 -0.00 0.18 -0.21 -0.04 7.28 7.20 2pvdA1 PHE 29 HE2 0.00 -0.08 -0.33 -0.04 7.38 6.92 2pvdA1 PHE 29 HZ 0.01 -0.06 -0.46 -0.04 7.32 6.76 2pvdA1 CYS 30 H 0.13 0.13 0.12 -0.55 8.50 8.33 2pvdA1 CYS 30 HA 0.14 0.26 0.46 -0.75 4.58 4.69 2pvdA1 CYS 30 HB2 0.04 0.25 0.16 -0.04 2.97 3.38 2pvdA1 CYS 30 HB3 0.02 -0.11 0.08 -0.04 2.97 2.92 2pvdA1 SER 31 H 0.12 0.69 0.25 -0.55 8.46 8.98 2pvdA1 SER 31 HA 0.08 -0.03 0.40 -0.75 4.49 4.19 2pvdA1 SER 31 HB2 0.06 -0.04 0.03 -0.04 3.95 3.95 2pvdA1 SER 31 HB3 0.07 0.15 -0.08 -0.04 3.93 4.02 2pvdA1 ASP 32 H 0.05 0.11 -0.31 -0.55 8.40 7.71 2pvdA1 ASP 32 HA 0.03 0.15 0.81 -0.75 4.63 4.87 2pvdA1 ASP 32 HB2 0.02 0.09 0.05 -0.04 2.71 2.84 2pvdA1 ASP 32 HB3 0.01 0.03 0.17 -0.04 2.70 2.87 2pvdA1 LEU 33 H 0.02 0.29 0.09 -0.55 8.37 8.22 2pvdA1 LEU 33 HA -0.03 0.10 0.33 -0.75 4.35 3.99 2pvdA1 LEU 33 HB2 0.00 -0.00 0.09 -0.04 1.64 1.69 2pvdA1 LEU 33 HB3 -0.03 -0.04 0.09 -0.04 1.64 1.63 2pvdA1 LEU 33 HG 0.06 0.11 0.07 -0.04 1.64 1.84 2pvdA1 LEU 33 HD13 0.06 -0.01 0.10 -0.04 0.93 1.04 2pvdA1 LEU 33 HD23 0.11 0.02 -0.04 -0.04 0.89 0.94 2pvdA1 SER 34 H -0.02 0.10 -0.46 -0.55 8.46 7.53 2pvdA1 SER 34 HA -0.04 0.09 0.42 -0.75 4.49 4.21 2pvdA1 SER 34 HB2 -0.03 0.09 0.02 -0.04 3.95 3.99 2pvdA1 SER 34 HB3 -0.02 0.01 0.05 -0.04 3.93 3.93 2pvdA1 VAL 35 H -0.04 0.39 -0.10 -0.55 8.24 7.93 2pvdA1 VAL 35 HA -0.07 0.08 0.42 -0.75 4.13 3.81 2pvdA1 VAL 35 HB -0.06 0.03 0.17 -0.04 2.12 2.22 2pvdA1 VAL 35 HG13 -0.08 0.01 -0.03 -0.04 0.97 0.83 2pvdA1 VAL 35 HG23 -0.05 -0.01 0.10 -0.04 0.95 0.94 2pvdA1 THR 36 H -0.11 0.15 -0.16 -0.55 8.28 7.62 2pvdA1 THR 36 HA -0.23 0.06 0.35 -0.75 4.39 3.81 2pvdA1 THR 36 HB -0.28 0.13 0.10 -0.04 4.32 4.23 2pvdA1 THR 36 HG23 -0.99 -0.00 -0.06 -0.04 1.22 0.13 2pvdA1 ALA 37 H -0.12 0.56 -0.23 -0.55 8.40 8.06 2pvdA1 ALA 37 HA -0.12 -0.04 0.36 -0.75 4.34 3.78 2pvdA1 ALA 37 HB3 -0.07 0.03 0.02 -0.04 1.41 1.35 2pvdA1 VAL 38 H -0.08 0.59 -0.11 -0.55 8.24 8.10 2pvdA1 VAL 38 HA -0.05 0.02 0.40 -0.75 4.13 3.74 2pvdA1 VAL 38 HB -0.07 0.12 0.18 -0.04 2.12 2.32 2pvdA1 VAL 38 HG13 -0.05 -0.01 -0.10 -0.04 0.97 0.77 2pvdA1 VAL 38 HG23 -0.05 0.07 0.09 -0.04 0.95 1.02 2pvdA1 VAL 39 H -0.10 0.50 -0.17 -0.55 8.24 7.92 2pvdA1 VAL 39 HA -0.06 0.04 0.43 -0.75 4.13 3.78 2pvdA1 VAL 39 HB -0.15 0.09 0.07 -0.04 2.12 2.09 2pvdA1 VAL 39 HG13 -0.08 -0.05 -0.10 -0.04 0.97 0.70 2pvdA1 VAL 39 HG23 -0.10 0.07 -0.05 -0.04 0.95 0.83 2pvdA1 ILE 40 H -0.12 0.61 -0.06 -0.55 8.25 8.14 2pvdA1 ILE 40 HA -0.01 -0.00 0.40 -0.75 4.18 3.81 2pvdA1 ILE 40 HB -0.09 0.11 0.13 -0.04 1.89 2.00 2pvdA1 ILE 40 HG12 -0.09 -0.03 -0.03 -0.04 1.49 1.30 2pvdA1 ILE 40 HG13 -0.21 0.14 0.06 -0.04 1.21 1.17 2pvdA1 ILE 40 HG23 0.00 -0.03 -0.23 -0.04 0.93 0.63 2pvdA1 ILE 40 HD13 -0.25 -0.03 -0.10 -0.04 0.88 0.46 2pvdA1 GLU 41 H -0.05 0.73 -0.10 -0.55 8.60 8.63 2pvdA1 GLU 41 HA -0.02 -0.03 0.41 -0.75 4.29 3.89 2pvdA1 GLU 41 HB2 -0.04 -0.02 0.08 -0.04 2.09 2.07 2pvdA1 GLU 41 HB3 -0.05 0.15 0.13 -0.04 1.99 2.18 2pvdA1 GLU 41 HG2 -0.04 -0.01 -0.21 -0.04 2.34 2.03 2pvdA1 GLU 41 HG3 -0.03 -0.07 -0.00 -0.04 2.34 2.20 2pvdA1 GLY 42 H -0.05 0.50 -0.26 -0.55 8.43 8.08 2pvdA1 GLY 42 HA2 -0.11 0.01 0.46 -0.51 4.01 3.86 2pvdA1 GLY 42 HA3 -0.07 0.07 0.33 -0.51 4.01 3.83 2pvdA1 LEU 43 H 0.00 0.58 -0.10 -0.55 8.37 8.30 2pvdA1 LEU 43 HA 0.10 0.13 0.43 -0.75 4.35 4.26 2pvdA1 LEU 43 HB2 0.06 0.09 0.20 -0.04 1.64 1.95 2pvdA1 LEU 43 HB3 0.08 -0.06 -0.02 -0.04 1.64 1.59 2pvdA1 LEU 43 HG 0.05 0.11 0.03 -0.04 1.64 1.79 2pvdA1 LEU 43 HD13 0.15 -0.04 -0.07 -0.04 0.93 0.94 2pvdA1 LEU 43 HD23 0.12 0.01 -0.08 -0.04 0.89 0.90 2pvdA1 ALA 44 H 0.01 0.69 -0.06 -0.55 8.40 8.49 2pvdA1 ALA 44 HA 0.02 -0.04 0.35 -0.75 4.34 3.92 2pvdA1 ALA 44 HB3 0.01 0.03 0.13 -0.04 1.41 1.54 2pvdA1 ARG 45 H -0.03 0.55 -0.24 -0.55 8.46 8.18 2pvdA1 ARG 45 HA -0.02 -0.02 0.39 -0.75 4.34 3.94 2pvdA1 ARG 45 HB2 -0.07 0.13 0.16 -0.04 1.90 2.07 2pvdA1 ARG 45 HB3 -0.17 0.13 0.17 -0.04 1.80 1.89 2pvdA1 ARG 45 HG2 -0.10 -0.03 -0.09 -0.04 1.67 1.40 2pvdA1 ARG 45 HG3 -0.04 -0.06 0.06 -0.04 1.67 1.59 2pvdA1 ARG 45 HD2 -0.07 0.03 -0.00 -0.04 3.22 3.14 2pvdA1 ARG 45 HD3 -0.11 0.01 0.00 -0.04 3.22 3.08 2pvdA1 HIS 46 H -0.01 0.61 -0.10 -0.55 8.41 8.37 2pvdA1 HIS 46 HA -0.00 -0.05 0.45 -0.75 4.63 4.27 2pvdA1 HIS 46 HB2 0.01 0.18 0.22 -0.04 3.26 3.63 2pvdA1 HIS 46 HB3 -0.01 -0.10 0.08 -0.04 3.20 3.13 2pvdA1 HIS 46 HD2 -0.00 -0.08 0.03 -0.04 6.97 6.87 2pvdA1 HIS 46 HE1 0.14 0.02 0.02 -0.04 7.75 7.89 2pvdA1 LYS 47 H 0.07 0.57 -0.25 -0.55 8.42 8.25 2pvdA1 LYS 47 HA 0.02 0.03 0.11 -0.75 4.32 3.72 2pvdA1 LYS 47 HB2 0.00 -0.04 -0.23 -0.04 1.87 1.56 2pvdA1 LYS 47 HB3 0.01 0.13 -0.01 -0.04 1.79 1.88 2pvdA1 LYS 47 HG2 -0.00 -0.00 -0.26 -0.04 1.46 1.15 2pvdA1 LYS 47 HG3 -0.02 0.10 -0.35 -0.04 1.46 1.15 2pvdA1 LYS 47 HD2 -0.05 -0.01 -0.11 -0.04 1.69 1.48 2pvdA1 LYS 47 HD3 -0.01 -0.05 -0.10 -0.04 1.68 1.47 2pvdA1 LYS 47 HE2 -0.03 -0.06 -0.05 -0.04 2.99 2.80 2pvdA1 LYS 47 HE3 -0.01 -0.03 -0.06 -0.04 2.99 2.85 2pvdA1 GLU 48 H 0.03 0.41 -0.35 -0.55 8.60 8.14 2pvdA1 GLU 48 HA 0.01 0.06 0.52 -0.75 4.29 4.12 2pvdA1 GLU 48 HB2 0.01 0.09 0.18 -0.04 2.09 2.33 2pvdA1 GLU 48 HB3 0.01 -0.07 0.04 -0.04 1.99 1.93 2pvdA1 GLU 48 HG2 0.01 -0.09 0.00 -0.04 2.34 2.22 2pvdA1 GLU 48 HG3 0.01 0.49 0.14 -0.04 2.34 2.94 2pvdA1 GLU 49 H 0.04 0.46 0.08 -0.55 8.60 8.63 2pvdA1 GLU 49 HA 0.02 0.06 0.48 -0.75 4.29 4.09 2pvdA1 GLU 49 HB2 0.09 0.02 0.07 -0.04 2.09 2.22 2pvdA1 GLU 49 HB3 0.04 -0.07 0.08 -0.04 1.99 2.00 2pvdA1 GLU 49 HG2 0.02 -0.05 0.03 -0.04 2.34 2.30 2pvdA1 GLU 49 HG3 0.02 0.27 0.15 -0.04 2.34 2.74 2pvdA1 LEU 50 H 0.03 0.46 -0.16 -0.55 8.37 8.16 2pvdA1 LEU 50 HA -0.01 0.16 0.97 -0.75 4.35 4.72 2pvdA1 LEU 50 HB2 -0.03 0.17 0.11 -0.04 1.64 1.85 2pvdA1 LEU 50 HB3 -0.05 -0.09 0.08 -0.04 1.64 1.53 2pvdA1 LEU 50 HG 0.05 0.01 -0.09 -0.04 1.64 1.57 2pvdA1 LEU 50 HD13 -0.23 -0.01 -0.05 -0.04 0.93 0.59 2pvdA1 LEU 50 HD23 -0.02 0.03 -0.18 -0.04 0.89 0.68 2pvdA1 GLY 51 H 0.01 0.25 -0.22 -0.55 8.43 7.92 2pvdA1 GLY 51 HA2 -0.01 0.13 0.43 -0.51 4.01 4.05 2pvdA1 GLY 51 HA3 -0.01 0.08 0.71 -0.51 4.01 4.27 2pvdA1 SER 52 H -0.02 0.09 -0.38 -0.55 8.46 7.61 2pvdA1 SER 52 HA -0.04 0.26 0.87 -0.75 4.49 4.83 2pvdA1 SER 52 HB2 -0.04 -0.10 -0.08 -0.04 3.95 3.69 2pvdA1 SER 52 HB3 -0.04 0.01 -0.05 -0.04 3.93 3.81 2pvdA1 PRO 53 HA 0.03 0.19 0.43 -0.51 4.44 4.58 2pvdA1 PRO 53 HB2 -0.08 -0.02 0.23 -0.04 2.28 2.37 2pvdA1 PRO 53 HB3 -0.06 -0.02 0.07 -0.04 2.02 1.98 2pvdA1 PRO 53 HG2 -0.23 0.15 0.05 -0.04 2.03 1.96 2pvdA1 PRO 53 HG3 -0.11 0.01 -0.01 -0.04 2.03 1.88 2pvdA1 PRO 53 HD2 -0.08 0.12 0.06 -0.04 3.68 3.75 2pvdA1 PRO 53 HD3 -0.07 0.19 0.20 -0.04 3.65 3.93 2pvdA1 LEU 54 H -0.03 0.51 -0.28 -0.55 8.37 8.03 2pvdA1 LEU 54 HA 0.01 0.02 0.25 -0.75 4.35 3.87 2pvdA1 LEU 54 HB2 -0.23 -0.00 -0.05 -0.04 1.64 1.31 2pvdA1 LEU 54 HB3 -0.52 0.02 0.00 -0.04 1.64 1.09 2pvdA1 LEU 54 HG -0.53 0.20 -0.23 -0.04 1.64 1.04 2pvdA1 LEU 54 HD13 -0.26 -0.01 -0.22 -0.04 0.93 0.40 2pvdA1 LEU 54 HD23 -0.81 -0.01 -0.04 -0.04 0.89 -0.01 2pvdA1 CYS 55 H 0.21 0.43 0.24 -0.55 8.50 8.84 2pvdA1 CYS 55 HA 0.16 0.07 0.40 -0.75 4.58 4.45 2pvdA1 CYS 55 HB2 0.32 0.09 0.17 -0.04 2.97 3.50 2pvdA1 CYS 55 HB3 0.15 -0.06 0.07 -0.04 2.97 3.10 2pvdA1 PRO 56 HA 0.42 0.17 0.62 -0.51 4.44 5.14 2pvdA1 PRO 56 HB2 -0.02 0.01 0.07 -0.04 2.28 2.30 2pvdA1 PRO 56 HB3 0.03 0.19 -0.11 -0.04 2.02 2.09 2pvdA1 PRO 56 HG2 0.01 -0.01 -0.03 -0.04 2.03 1.97 2pvdA1 PRO 56 HG3 0.02 0.10 0.02 -0.04 2.03 2.13 2pvdA1 PRO 56 HD2 0.07 -0.05 0.19 -0.04 3.68 3.85 2pvdA1 PRO 56 HD3 0.14 0.24 0.12 -0.04 3.65 4.11 2pvdA1 CYS 57 H 0.04 0.04 -0.22 -0.55 8.50 7.80 2pvdA1 CYS 57 HA 0.01 0.25 0.72 -0.75 4.58 4.81 2pvdA1 CYS 57 HB2 -0.10 -0.10 0.05 -0.04 2.97 2.78 2pvdA1 CYS 57 HB3 -0.02 0.04 0.15 -0.04 2.97 3.11 2pvdA1 ARG 58 H -0.02 0.35 -0.59 -0.55 8.46 7.65 2pvdA1 ARG 58 HA -0.31 0.16 0.67 -0.75 4.34 4.10 2pvdA1 ARG 58 HB2 -0.94 0.04 -0.20 -0.04 1.90 0.75 2pvdA1 ARG 58 HB3 -0.79 -0.00 -0.01 -0.04 1.80 0.95 2pvdA1 ARG 58 HG2 -0.43 0.14 -0.17 -0.04 1.67 1.16 2pvdA1 ARG 58 HG3 -0.21 -0.16 -0.55 -0.04 1.67 0.71 2pvdA1 ARG 58 HD2 -1.61 -0.06 -0.09 -0.04 3.22 1.42 2pvdA1 ARG 58 HD3 -1.51 -0.00 -0.11 -0.04 3.22 1.56 2pvdA1 HIS 59 H -0.36 0.18 0.10 -0.55 8.41 7.78 2pvdA1 HIS 59 HA -0.17 0.19 0.87 -0.75 4.63 4.76 2pvdA1 HIS 59 HB2 -0.16 -0.03 0.11 -0.04 3.26 3.14 2pvdA1 HIS 59 HB3 -0.09 0.04 -0.01 -0.04 3.20 3.09 2pvdA1 HIS 59 HD2 -0.10 0.16 -0.58 -0.04 6.97 6.42 2pvdA1 HIS 59 HE1 -0.04 -0.00 -0.04 -0.04 7.75 7.62 2pvdA1 TYR 60 H 0.10 0.25 0.11 -0.55 8.29 8.20 2pvdA1 TYR 60 HA 0.01 0.20 0.90 -0.75 4.56 4.91 2pvdA1 TYR 60 HB2 -0.01 -0.01 -0.10 -0.04 3.06 2.89 2pvdA1 TYR 60 HB3 0.01 -0.14 -0.11 -0.04 2.98 2.70 2pvdA1 TYR 60 HD2 -0.00 -0.00 -0.09 -0.04 7.15 7.01 2pvdA1 TYR 60 HE2 -0.21 0.13 -0.08 -0.04 6.85 6.65 2pvdA1 ALA 61 H 0.14 0.11 0.12 -0.55 8.40 8.22 2pvdA1 ALA 61 HA 0.05 0.21 0.68 -0.75 4.34 4.53 2pvdA1 ALA 61 HB3 0.05 0.02 0.07 -0.04 1.41 1.50 2pvdA1 ASP 62 H 0.10 0.03 -0.07 -0.55 8.40 7.92 2pvdA1 ASP 62 HA 0.03 0.26 0.80 -0.75 4.63 4.96 2pvdA1 ASP 62 HB2 0.03 0.13 -0.11 -0.04 2.71 2.71 2pvdA1 ASP 62 HB3 0.03 -0.04 0.20 -0.04 2.70 2.84 2pvdA1 LYS 63 H 0.02 0.33 -0.08 -0.55 8.42 8.13 2pvdA1 LYS 63 HA -0.25 0.03 0.32 -0.75 4.32 3.66 2pvdA1 LYS 63 HB2 -0.05 0.03 0.05 -0.04 1.87 1.86 2pvdA1 LYS 63 HB3 -0.20 0.09 -0.01 -0.04 1.79 1.64 2pvdA1 LYS 63 HG2 0.01 -0.01 -0.01 -0.04 1.46 1.42 2pvdA1 LYS 63 HG3 0.06 -0.01 -0.02 -0.04 1.46 1.45 2pvdA1 LYS 63 HD2 0.05 0.02 -0.01 -0.04 1.69 1.71 2pvdA1 LYS 63 HD3 0.04 0.05 -0.01 -0.04 1.68 1.72 2pvdA1 LYS 63 HE2 0.23 0.02 0.02 -0.04 2.99 3.22 2pvdA1 LYS 63 HE3 0.10 0.01 0.01 -0.04 2.99 3.07 2pvdA1 GLU 64 H -0.03 0.08 -0.26 -0.55 8.60 7.84 2pvdA1 GLU 64 HA -0.05 0.18 0.44 -0.75 4.29 4.10 2pvdA1 GLU 64 HB2 -0.02 0.05 0.08 -0.04 2.09 2.15 2pvdA1 GLU 64 HB3 -0.01 -0.05 0.03 -0.04 1.99 1.91 2pvdA1 GLU 64 HG2 -0.01 0.02 -0.01 -0.04 2.34 2.29 2pvdA1 GLU 64 HG3 -0.01 -0.01 -0.12 -0.04 2.34 2.15 2pvdA1 ALA 65 H -0.01 0.11 -0.19 -0.55 8.40 7.76 2pvdA1 ALA 65 HA -0.00 0.12 0.49 -0.75 4.34 4.19 2pvdA1 ALA 65 HB3 0.01 0.02 0.09 -0.04 1.41 1.49 2pvdA1 GLU 66 H -0.03 0.53 -0.06 -0.55 8.60 8.49 2pvdA1 GLU 66 HA 0.07 -0.01 0.34 -0.75 4.29 3.94 2pvdA1 GLU 66 HB2 -0.26 0.21 0.09 -0.04 2.09 2.08 2pvdA1 GLU 66 HB3 -0.06 -0.07 -0.05 -0.04 1.99 1.77 2pvdA1 GLU 66 HG2 0.04 0.09 -0.02 -0.04 2.34 2.41 2pvdA1 GLU 66 HG3 -0.14 -0.03 -0.10 -0.04 2.34 2.03 2pvdA1 VAL 67 H -0.08 0.45 -0.33 -0.55 8.24 7.72 2pvdA1 VAL 67 HA -0.04 -0.04 0.31 -0.75 4.13 3.61 2pvdA1 VAL 67 HB -0.05 0.15 0.14 -0.04 2.12 2.31 2pvdA1 VAL 67 HG13 -0.03 0.03 -0.17 -0.04 0.97 0.76 2pvdA1 VAL 67 HG23 -0.12 0.03 0.00 -0.04 0.95 0.82 2pvdA1 LYS 68 H -0.01 0.31 -0.24 -0.55 8.42 7.92 2pvdA1 LYS 68 HA -0.01 0.07 0.43 -0.75 4.32 4.06 2pvdA1 LYS 68 HB2 0.00 0.05 0.16 -0.04 1.87 2.04 2pvdA1 LYS 68 HB3 -0.00 -0.04 0.06 -0.04 1.79 1.76 2pvdA1 LYS 68 HG2 -0.01 0.29 0.15 -0.04 1.46 1.85 2pvdA1 LYS 68 HG3 -0.01 -0.10 0.03 -0.04 1.46 1.35 2pvdA1 LYS 68 HD2 -0.01 -0.03 0.02 -0.04 1.69 1.64 2pvdA1 LYS 68 HD3 -0.01 0.03 -0.04 -0.04 1.68 1.62 2pvdA1 LYS 68 HE2 -0.01 0.03 0.00 -0.04 2.99 2.97 2pvdA1 LYS 68 HE3 -0.01 -0.06 -0.00 -0.04 2.99 2.88 2pvdA1 ASN 69 H 0.02 0.37 -0.20 -0.55 8.53 8.18 2pvdA1 ASN 69 HA 0.02 0.09 0.57 -0.75 4.76 4.69 2pvdA1 ASN 69 HB2 0.03 -0.01 0.07 -0.04 2.88 2.94 2pvdA1 ASN 69 HB3 0.06 0.03 0.17 -0.04 2.79 3.00 2pvdA1 ASN 69 HD21 0.02 -0.01 0.02 -0.04 7.03 7.02 2pvdA1 ASN 69 HD22 0.02 0.02 0.03 -0.04 7.74 7.77 2pvdA1 THR 70 H 0.04 0.48 -0.14 -0.55 8.28 8.11 2pvdA1 THR 70 HA 0.02 0.04 0.27 -0.75 4.39 3.97 2pvdA1 THR 70 HB -0.02 -0.04 0.09 -0.04 4.32 4.31 2pvdA1 THR 70 HG23 -0.01 0.05 -0.36 -0.04 1.22 0.86 2pvdA1 PHE 71 H 0.15 0.11 -0.42 -0.55 8.34 7.63 2pvdA1 PHE 71 HA -0.17 0.10 0.37 -0.75 4.62 4.17 2pvdA1 PHE 71 HB2 -0.15 0.08 0.07 -0.04 3.15 3.11 2pvdA1 PHE 71 HB3 -0.24 -0.07 0.07 -0.04 3.06 2.77 2pvdA1 PHE 71 HD2 -1.16 0.03 -0.12 -0.04 7.28 5.99 2pvdA1 PHE 71 HE2 -0.84 0.02 -0.01 -0.04 7.38 6.50 2pvdA1 PHE 71 HZ -0.30 0.02 -0.01 -0.04 7.32 6.99 2pvdA1 TRP 72 H 0.32 0.09 -0.26 -0.55 7.97 7.57 2pvdA1 TRP 72 HA 0.11 0.15 0.78 -0.75 4.62 4.91 2pvdA1 TRP 72 HB2 0.16 0.01 -0.03 -0.04 3.23 3.33 2pvdA1 TRP 72 HB3 0.25 -0.07 0.13 -0.04 3.23 3.50 2pvdA1 TRP 72 HD1 0.32 -0.02 -0.05 -0.04 7.22 7.44 2pvdA1 TRP 72 HE1 0.11 0.02 -0.04 -0.04 10.20 10.25 2pvdA1 TRP 72 HE3 0.21 -0.01 0.05 -0.04 7.59 7.80 2pvdA1 TRP 72 HZ2 0.14 0.03 -0.03 -0.04 7.44 7.54 2pvdA1 TRP 72 HZ3 0.29 -0.06 0.01 -0.04 7.13 7.34 2pvdA1 TRP 72 HH2 0.19 0.01 -0.01 -0.04 7.19 7.33 2pvdA1 ASN 73 H 0.08 0.45 -0.50 -0.55 8.53 8.02 2pvdA1 ASN 73 HA 0.06 -0.01 0.25 -0.75 4.76 4.31 2pvdA1 ASN 73 HB2 -0.01 0.17 0.02 -0.04 2.88 3.01 2pvdA1 ASN 73 HB3 -0.03 0.07 -0.16 -0.04 2.79 2.63 2pvdA1 ASN 73 HD21 -0.01 0.31 0.11 -0.04 7.03 7.40 2pvdA1 ASN 73 HD22 -0.02 0.04 0.02 -0.04 7.74 7.75 2pvdA1 CYS 74 H 0.06 0.64 0.11 -0.55 8.50 8.76 2pvdA1 CYS 74 HA 0.11 -0.23 0.34 -0.75 4.58 4.05 2pvdA1 CYS 74 HB2 0.16 0.00 0.11 -0.04 2.97 3.20 2pvdA1 CYS 74 HB3 0.07 0.05 0.12 -0.04 2.97 3.16 2pvdA1 PRO 75 HA 0.11 -0.15 0.39 -0.51 4.44 4.28 2pvdA1 PRO 75 HB2 -0.19 0.04 -0.04 -0.04 2.28 2.05 2pvdA1 PRO 75 HB3 -0.65 -0.02 0.03 -0.04 2.02 1.34 2pvdA1 PRO 75 HG2 -0.16 0.06 0.13 -0.04 2.03 2.03 2pvdA1 PRO 75 HG3 -0.55 0.03 0.06 -0.04 2.03 1.52 2pvdA1 PRO 75 HD2 -0.20 0.15 0.44 -0.04 3.68 4.03 2pvdA1 PRO 75 HD3 -0.09 0.02 0.01 -0.04 3.65 3.55 2pvdA1 CYS 76 H 0.13 -0.07 0.07 -0.55 8.50 8.08 2pvdA1 CYS 76 HA -0.10 0.46 0.39 -0.75 4.58 4.57 2pvdA1 CYS 76 HB2 -0.29 0.07 0.23 -0.04 2.97 2.95 2pvdA1 CYS 76 HB3 0.35 0.00 -0.00 -0.04 2.97 3.28 2pvdA1 VAL 77 H -0.80 0.54 0.33 -0.55 8.24 7.76 2pvdA1 VAL 77 HA -0.30 0.11 0.43 -0.75 4.13 3.61 2pvdA1 VAL 77 HB -2.00 -0.02 0.20 -0.04 2.12 0.26 2pvdA1 VAL 77 HG13 -0.22 -0.01 -0.11 -0.04 0.97 0.58 2pvdA1 VAL 77 HG23 -0.48 0.04 0.12 -0.04 0.95 0.59 2pvdA1 PRO 78 HA -0.04 0.07 0.46 -0.51 4.44 4.42 2pvdA1 PRO 78 HB2 0.12 0.12 0.06 -0.04 2.28 2.54 2pvdA1 PRO 78 HB3 0.10 0.03 0.08 -0.04 2.02 2.18 2pvdA1 PRO 78 HG2 -0.13 0.03 0.04 -0.04 2.03 1.93 2pvdA1 PRO 78 HG3 -0.05 0.06 0.04 -0.04 2.03 2.04 2pvdA1 PRO 78 HD2 -0.54 0.05 0.05 -0.04 3.68 3.19 2pvdA1 PRO 78 HD3 -1.34 0.11 0.17 -0.04 3.65 2.54 2pvdA1 MET 79 H 0.01 0.15 -0.40 -0.55 8.47 7.68 2pvdA1 MET 79 HA 0.11 -0.12 0.46 -0.75 4.52 4.21 2pvdA1 MET 79 HB2 0.21 -0.02 -0.05 -0.04 2.15 2.24 2pvdA1 MET 79 HB3 0.12 0.09 -0.00 -0.04 2.03 2.19 2pvdA1 MET 79 HG2 0.29 -0.07 -0.12 -0.04 2.63 2.69 2pvdA1 MET 79 HG3 0.23 0.11 -0.30 -0.04 2.56 2.56 2pvdA1 MET 79 HE3 0.06 0.03 -0.14 -0.04 2.10 2.00 2pvdA1 ARG 80 H -0.02 0.65 -0.05 -0.55 8.46 8.49 2pvdA1 ARG 80 HA 0.09 0.06 0.38 -0.75 4.34 4.12 2pvdA1 ARG 80 HB2 -0.06 0.02 0.08 -0.04 1.90 1.90 2pvdA1 ARG 80 HB3 -0.01 -0.03 -0.03 -0.04 1.80 1.69 2pvdA1 ARG 80 HG2 0.08 -0.06 -0.01 -0.04 1.67 1.64 2pvdA1 ARG 80 HG3 -0.02 0.06 -0.13 -0.04 1.67 1.54 2pvdA1 ARG 80 HD2 -0.02 -0.08 -0.03 -0.04 3.22 3.05 2pvdA1 ARG 80 HD3 -0.03 -0.03 -0.00 -0.04 3.22 3.12 2pvdA1 GLU 81 H -0.03 0.45 -0.18 -0.55 8.60 8.30 2pvdA1 GLU 81 HA -0.01 0.19 0.84 -0.75 4.29 4.56 2pvdA1 GLU 81 HB2 -0.04 0.02 0.10 -0.04 2.09 2.13 2pvdA1 GLU 81 HB3 -0.01 -0.04 -0.01 -0.04 1.99 1.89 2pvdA1 GLU 81 HG2 -0.03 0.02 -0.03 -0.04 2.34 2.26 2pvdA1 GLU 81 HG3 -0.07 0.02 -0.00 -0.04 2.34 2.25 2pvdA1 ARG 82 H 0.01 0.37 0.03 -0.55 8.46 8.32 2pvdA1 ARG 82 HA 0.02 0.26 0.99 -0.75 4.34 4.86 2pvdA1 ARG 82 HB2 0.05 0.02 0.12 -0.04 1.90 2.05 2pvdA1 ARG 82 HB3 0.04 -0.03 0.14 -0.04 1.80 1.91 2pvdA1 ARG 82 HG2 0.02 0.08 -0.19 -0.04 1.67 1.54 2pvdA1 ARG 82 HG3 0.01 -0.06 -0.06 -0.04 1.67 1.53 2pvdA1 ARG 82 HD2 0.05 -0.05 0.01 -0.04 3.22 3.19 2pvdA1 ARG 82 HD3 0.04 0.00 -0.00 -0.04 3.22 3.22 2pvdA1 LYS 83 H 0.04 0.34 -0.13 -0.55 8.42 8.11 2pvdA1 LYS 83 HA 0.07 0.15 0.34 -0.75 4.32 4.13 2pvdA1 LYS 83 HB2 0.04 0.11 -0.18 -0.04 1.87 1.80 2pvdA1 LYS 83 HB3 0.06 -0.10 0.25 -0.04 1.79 1.95 2pvdA1 LYS 83 HG2 -0.01 0.01 0.01 -0.04 1.46 1.43 2pvdA1 LYS 83 HG3 0.00 0.03 -0.11 -0.04 1.46 1.34 2pvdA1 LYS 83 HD2 0.01 -0.06 -0.02 -0.04 1.69 1.57 2pvdA1 LYS 83 HD3 0.01 -0.04 -0.01 -0.04 1.68 1.59 2pvdA1 LYS 83 HE2 -0.09 0.03 0.05 -0.04 2.99 2.94 2pvdA1 LYS 83 HE3 -0.04 -0.06 -0.01 -0.04 2.99 2.84 2pvdA1 GLU 84 H 0.10 0.39 -0.26 -0.55 8.60 8.28 2pvdA1 GLU 84 HA 0.13 0.17 0.82 -0.75 4.29 4.66 2pvdA1 GLU 84 HB2 0.11 0.03 -0.03 -0.04 2.09 2.15 2pvdA1 GLU 84 HB3 0.16 -0.10 -0.13 -0.04 1.99 1.88 2pvdA1 GLU 84 HG2 0.10 -0.03 -0.05 -0.04 2.34 2.32 2pvdA1 GLU 84 HG3 0.08 0.25 -0.23 -0.04 2.34 2.40 2pvdA1 CYS 85 H 0.17 0.34 0.03 -0.55 8.50 8.50 2pvdA1 CYS 85 HA 0.21 0.12 0.87 -0.75 4.58 5.03 2pvdA1 CYS 85 HB2 0.31 0.12 -0.05 -0.04 2.97 3.32 2pvdA1 CYS 85 HB3 0.19 0.30 0.23 -0.04 2.97 3.65 2pvdA1 HIS 86 H 0.28 0.22 0.00 -0.55 8.41 8.37 2pvdA1 HIS 86 HA 0.09 0.12 0.36 -0.75 4.63 4.44 2pvdA1 HIS 86 HB2 0.05 0.06 0.09 -0.04 3.26 3.42 2pvdA1 HIS 86 HB3 0.14 0.01 0.06 -0.04 3.20 3.36 2pvdA1 HIS 86 HD2 0.30 -0.01 0.01 -0.04 6.97 7.22 2pvdA1 HIS 86 HE1 -0.19 0.35 -0.14 -0.04 7.75 7.72 2pvdA1 CYS 87 H -0.33 -0.05 -0.45 -0.55 8.50 7.12 2pvdA1 CYS 87 HA -0.21 0.18 0.41 -0.75 4.58 4.20 2pvdA1 CYS 87 HB2 -0.17 -0.14 -0.04 -0.04 2.97 2.58 2pvdA1 CYS 87 HB3 -0.15 0.07 -0.12 -0.04 2.97 2.73 2pvdA1 MET 88 H -0.02 0.34 -0.29 -0.55 8.47 7.95 2pvdA1 MET 88 HA 0.05 0.08 0.13 -0.75 4.52 4.03 2pvdA1 MET 88 HB2 -0.07 0.38 0.13 -0.04 2.15 2.55 2pvdA1 MET 88 HB3 -0.02 -0.09 0.16 -0.04 2.03 2.04 2pvdA1 MET 88 HG2 0.04 -0.02 -0.08 -0.04 2.63 2.53 2pvdA1 MET 88 HG3 -0.03 0.11 -0.35 -0.04 2.56 2.25 2pvdA1 MET 88 HE3 -0.19 -0.02 0.02 -0.04 2.10 1.86 2pvdA1 LEU 89 H -0.08 -0.08 -0.16 -0.55 8.37 7.51 2pvdA1 LEU 89 HA -0.21 0.13 0.67 -0.75 4.35 4.19 2pvdA1 LEU 89 HB2 -0.28 0.01 -0.08 -0.04 1.64 1.26 2pvdA1 LEU 89 HB3 -0.47 -0.10 0.04 -0.04 1.64 1.07 2pvdA1 LEU 89 HG -1.49 0.06 -0.28 -0.04 1.64 -0.11 2pvdA1 LEU 89 HD13 -0.43 0.00 0.02 -0.04 0.93 0.48 2pvdA1 LEU 89 HD23 -0.37 -0.00 -0.10 -0.04 0.89 0.38 2pvdA1 PHE 90 H 0.03 -0.04 0.01 -0.55 8.34 7.79 2pvdA1 PHE 90 HA 0.18 0.29 0.67 -0.75 4.62 5.00 2pvdA1 PHE 90 HB2 0.15 -0.09 0.04 -0.04 3.15 3.21 2pvdA1 PHE 90 HB3 0.11 0.12 -0.12 -0.04 3.06 3.13 2pvdA1 PHE 90 HD2 0.16 0.02 -0.14 -0.04 7.28 7.27 2pvdA1 PHE 90 HE2 0.11 0.08 -0.05 -0.04 7.38 7.49 2pvdA1 PHE 90 HZ -0.31 0.01 -0.10 -0.04 7.32 6.88 2pvdA1 LEU 91 H 0.25 0.86 0.16 -0.55 8.37 9.09 2pvdA1 LEU 91 HA 0.17 0.11 0.98 -0.75 4.35 4.86 2pvdA1 LEU 91 HB2 0.18 0.13 -0.11 -0.04 1.64 1.80 2pvdA1 LEU 91 HB3 0.15 -0.03 -0.07 -0.04 1.64 1.64 2pvdA1 LEU 91 HG 0.15 -0.06 -0.62 -0.04 1.64 1.08 2pvdA1 LEU 91 HD13 0.17 -0.01 -0.38 -0.04 0.93 0.66 2pvdA1 LEU 91 HD23 0.15 -0.01 -0.13 -0.04 0.89 0.87 2pvdA1 THR 92 H 0.12 0.08 0.19 -0.55 8.28 8.11 2pvdA1 THR 92 HA 0.11 0.26 0.57 -0.75 4.39 4.58 2pvdA1 THR 92 HB 0.05 -0.00 0.13 -0.04 4.32 4.45 2pvdA1 THR 92 HG23 0.07 0.06 0.10 -0.04 1.22 1.40 2pvdA1 PRO 93 HA -0.17 0.15 0.36 -0.51 4.44 4.26 2pvdA1 PRO 93 HB2 -0.03 -0.05 0.05 -0.04 2.28 2.21 2pvdA1 PRO 93 HB3 -0.14 0.03 0.07 -0.04 2.02 1.94 2pvdA1 PRO 93 HG2 0.07 0.04 0.13 -0.04 2.03 2.23 2pvdA1 PRO 93 HG3 0.17 0.10 0.10 -0.04 2.03 2.36 2pvdA1 PRO 93 HD2 0.05 0.02 0.25 -0.04 3.68 3.96 2pvdA1 PRO 93 HD3 0.13 0.32 0.39 -0.04 3.65 4.45 2pvdA1 ASP 94 H -0.01 0.05 -0.26 -0.55 8.40 7.63 2pvdA1 ASP 94 HA -0.05 0.13 0.47 -0.75 4.63 4.42 2pvdA1 ASP 94 HB2 -0.02 -0.02 0.05 -0.04 2.71 2.67 2pvdA1 ASP 94 HB3 -0.02 0.00 0.05 -0.04 2.70 2.70 2pvdA1 ASN 95 H 0.00 0.41 -0.30 -0.55 8.53 8.10 2pvdA1 ASN 95 HA -0.04 -0.05 0.41 -0.75 4.76 4.33 2pvdA1 ASN 95 HB2 0.06 -0.04 0.14 -0.04 2.88 3.01 2pvdA1 ASN 95 HB3 0.06 0.09 0.03 -0.04 2.79 2.94 2pvdA1 ASN 95 HD21 0.23 0.01 0.01 -0.04 7.03 7.24 2pvdA1 ASN 95 HD22 0.12 0.02 0.05 -0.04 7.74 7.90 2pvdA1 ASP 96 H -0.25 0.08 0.22 -0.55 8.40 7.91 2pvdA1 ASP 96 HA -0.19 0.17 0.41 -0.75 4.63 4.27 2pvdA1 ASP 96 HB2 -0.88 -0.08 0.14 -0.04 2.71 1.84 2pvdA1 ASP 96 HB3 -0.48 0.01 0.03 -0.04 2.70 2.21 2pvdA1 PHE 97 H -0.34 0.01 -0.24 -0.55 8.34 7.22 2pvdA1 PHE 97 HA 0.01 0.14 0.60 -0.75 4.62 4.62 2pvdA1 PHE 97 HB2 0.03 0.03 -0.04 -0.04 3.15 3.13 2pvdA1 PHE 97 HB3 0.02 -0.07 0.14 -0.04 3.06 3.11 2pvdA1 PHE 97 HD2 0.02 0.02 -0.03 -0.04 7.28 7.25 2pvdA1 PHE 97 HE2 0.02 0.02 -0.01 -0.04 7.38 7.36 2pvdA1 PHE 97 HZ 0.01 0.02 -0.00 -0.04 7.32 7.30 2pvdA1 ALA 98 H 0.02 0.47 -0.56 -0.55 8.40 7.79 2pvdA1 ALA 98 HA 0.13 0.01 0.43 -0.75 4.34 4.16 2pvdA1 ALA 98 HB3 0.03 0.05 -0.09 -0.04 1.41 1.36 2pvdA1 GLY 99 H 0.13 0.55 0.15 -0.55 8.43 8.71 2pvdA1 GLY 99 HA2 0.02 0.15 0.67 -0.51 4.01 4.34 2pvdA1 GLY 99 HA3 0.09 -0.07 0.30 -0.51 4.01 3.81 2pvdA1 ASP 100 H 0.05 0.08 0.12 -0.55 8.40 8.11 2pvdA1 ASP 100 HA -0.08 0.31 0.84 -0.75 4.63 4.95 2pvdA1 ASP 100 HB2 0.03 -0.06 0.08 -0.04 2.71 2.72 2pvdA1 ASP 100 HB3 0.06 -0.01 0.17 -0.04 2.70 2.88 2pvdA1 ALA 101 H 0.18 0.07 -0.16 -0.55 8.40 7.94 2pvdA1 ALA 101 HA 0.07 0.16 0.84 -0.75 4.34 4.66 2pvdA1 ALA 101 HB3 0.13 0.02 0.10 -0.04 1.41 1.62 2pvdA1 GLN 102 H -0.09 0.15 0.16 -0.55 8.47 8.14 2pvdA1 GLN 102 HA -0.83 0.16 0.75 -0.75 4.36 3.69 2pvdA1 GLN 102 HB2 -0.24 -0.05 0.06 -0.04 2.15 1.88 2pvdA1 GLN 102 HB3 -0.39 0.05 0.15 -0.04 2.02 1.80 2pvdA1 GLN 102 HG2 -0.77 0.21 -0.09 -0.04 2.40 1.71 2pvdA1 GLN 102 HG3 -0.49 -0.04 -0.37 -0.04 2.39 1.45 2pvdA1 GLN 102 HE21 -0.43 -0.07 0.03 -0.04 6.97 6.46 2pvdA1 GLN 102 HE22 -0.81 0.48 -0.07 -0.04 7.69 7.24 2pvdA1 GLY 103 H 0.02 0.17 0.05 -0.55 8.43 8.13 2pvdA1 GLY 103 HA2 0.18 0.16 0.67 -0.51 4.01 4.52 2pvdA1 GLY 103 HA3 0.07 0.02 0.27 -0.51 4.01 3.86 2pvdA1 ILE 104 H 0.18 0.25 0.07 -0.55 8.25 8.20 2pvdA1 ILE 104 HA 0.10 0.20 0.87 -0.75 4.18 4.60 2pvdA1 ILE 104 HB -0.01 0.04 -0.15 -0.04 1.89 1.73 2pvdA1 ILE 104 HG12 -0.02 0.13 -0.26 -0.04 1.49 1.30 2pvdA1 ILE 104 HG13 -0.00 -0.02 0.04 -0.04 1.21 1.18 2pvdA1 ILE 104 HG23 -0.03 -0.00 -0.03 -0.04 0.93 0.83 2pvdA1 ILE 104 HD13 -0.13 -0.01 -0.08 -0.04 0.88 0.61 2pvdA1 PRO 105 HA 0.03 0.07 0.44 -0.51 4.44 4.46 2pvdA1 PRO 105 HB2 0.01 -0.16 0.09 -0.04 2.28 2.18 2pvdA1 PRO 105 HB3 0.02 0.05 0.13 -0.04 2.02 2.18 2pvdA1 PRO 105 HG2 0.02 0.08 0.09 -0.04 2.03 2.18 2pvdA1 PRO 105 HG3 0.03 0.10 0.07 -0.04 2.03 2.19 2pvdA1 PRO 105 HD2 0.03 0.08 0.20 -0.04 3.68 3.95 2pvdA1 PRO 105 HD3 0.06 0.24 0.13 -0.04 3.65 4.03 2pvdA1 MET 106 H 0.02 0.18 0.21 -0.55 8.47 8.34 2pvdA1 MET 106 HA 0.01 0.15 0.46 -0.75 4.52 4.38 2pvdA1 MET 106 HB2 0.02 0.06 0.16 -0.04 2.15 2.35 2pvdA1 MET 106 HB3 0.01 -0.01 0.09 -0.04 2.03 2.08 2pvdA1 MET 106 HG2 0.01 0.04 0.01 -0.04 2.63 2.66 2pvdA1 MET 106 HG3 0.01 -0.02 -0.06 -0.04 2.56 2.44 2pvdA1 MET 106 HE3 0.00 -0.01 -0.02 -0.04 2.10 2.02 2pvdA1 GLU 107 H 0.01 0.06 -0.18 -0.55 8.60 7.94 2pvdA1 GLU 107 HA 0.00 0.10 0.35 -0.75 4.29 3.99 2pvdA1 GLU 107 HB2 0.01 0.02 0.08 -0.04 2.09 2.16 2pvdA1 GLU 107 HB3 0.00 -0.03 0.03 -0.04 1.99 1.95 2pvdA1 GLU 107 HG2 -0.00 0.01 -0.19 -0.04 2.34 2.11 2pvdA1 GLU 107 HG3 0.00 0.03 0.00 -0.04 2.34 2.33 2pvdA1 THR 108 H -0.00 0.11 -0.31 -0.55 8.28 7.53 2pvdA1 THR 108 HA -0.01 0.04 0.29 -0.75 4.39 3.95 2pvdA1 THR 108 HB -0.02 0.20 0.01 -0.04 4.32 4.48 2pvdA1 THR 108 HG23 -0.03 -0.00 -0.18 -0.04 1.22 0.97 2pvdA1 LEU 109 H -0.02 0.26 -0.34 -0.55 8.37 7.73 2pvdA1 LEU 109 HA -0.03 0.04 0.41 -0.75 4.35 4.01 2pvdA1 LEU 109 HB2 -0.01 0.15 0.14 -0.04 1.64 1.88 2pvdA1 LEU 109 HB3 -0.02 -0.01 -0.03 -0.04 1.64 1.55 2pvdA1 LEU 109 HG -0.05 0.00 0.02 -0.04 1.64 1.57 2pvdA1 LEU 109 HD13 -0.04 -0.01 -0.05 -0.04 0.93 0.79 2pvdA1 LEU 109 HD23 -0.01 -0.01 -0.02 -0.04 0.89 0.81 2pvdA1 GLU 110 H -0.01 0.49 -0.04 -0.55 8.60 8.49 2pvdA1 GLU 110 HA -0.01 -0.00 0.38 -0.75 4.29 3.91 2pvdA1 GLU 110 HB2 -0.00 0.13 0.17 -0.04 2.09 2.34 2pvdA1 GLU 110 HB3 -0.00 -0.03 0.03 -0.04 1.99 1.95 2pvdA1 GLU 110 HG2 -0.00 0.27 0.03 -0.04 2.34 2.60 2pvdA1 GLU 110 HG3 0.00 -0.06 -0.03 -0.04 2.34 2.20 2pvdA1 GLU 111 H -0.01 0.53 -0.29 -0.55 8.60 8.28 2pvdA1 GLU 111 HA -0.01 -0.00 0.40 -0.75 4.29 3.92 2pvdA1 GLU 111 HB2 -0.01 0.21 0.12 -0.04 2.09 2.37 2pvdA1 GLU 111 HB3 -0.01 -0.02 0.00 -0.04 1.99 1.92 2pvdA1 GLU 111 HG2 -0.01 -0.02 0.01 -0.04 2.34 2.29 2pvdA1 GLU 111 HG3 -0.01 -0.01 -0.03 -0.04 2.34 2.25 2pvdA1 LYS 112 H -0.02 0.41 -0.28 -0.55 8.42 7.97 2pvdA1 LYS 112 HA -0.02 0.13 0.57 -0.75 4.32 4.24 2pvdA1 LYS 112 HB2 -0.03 0.14 0.17 -0.04 1.87 2.12 2pvdA1 LYS 112 HB3 -0.03 -0.01 -0.05 -0.04 1.79 1.66 2pvdA1 LYS 112 HG2 -0.04 -0.13 -0.11 -0.04 1.46 1.14 2pvdA1 LYS 112 HG3 -0.03 0.03 0.04 -0.04 1.46 1.46 2pvdA1 LYS 112 HD2 -0.02 -0.14 -0.15 -0.04 1.69 1.34 2pvdA1 LYS 112 HD3 -0.03 0.30 0.09 -0.04 1.68 1.99 2pvdA1 LYS 112 HE2 -0.04 -0.08 0.07 -0.04 2.99 2.90 2pvdA1 LYS 112 HE3 -0.03 0.02 0.01 -0.04 2.99 2.95 2pvdA1 LYS 113 H -0.02 0.37 -0.07 -0.55 8.42 8.15 2pvdA1 LYS 113 HA -0.02 0.03 0.35 -0.75 4.32 3.93 2pvdA1 LYS 113 HB2 -0.01 0.12 0.12 -0.04 1.87 2.06 2pvdA1 LYS 113 HB3 -0.01 -0.04 0.01 -0.04 1.79 1.70 2pvdA1 LYS 113 HG2 -0.02 0.06 -0.02 -0.04 1.46 1.44 2pvdA1 LYS 113 HG3 -0.01 -0.07 -0.02 -0.04 1.46 1.32 2pvdA1 LYS 113 HD2 -0.02 0.04 -0.02 -0.04 1.69 1.65 2pvdA1 LYS 113 HD3 -0.02 -0.03 -0.02 -0.04 1.68 1.57 2pvdA1 LYS 113 HE2 -0.01 -0.04 -0.01 -0.04 2.99 2.89 2pvdA1 LYS 113 HE3 -0.01 0.02 0.01 -0.04 2.99 2.97 2pvdA1 ALA 114 H -0.01 0.29 -0.44 -0.55 8.40 7.69 2pvdA1 ALA 114 HA -0.01 -0.01 0.43 -0.75 4.34 4.00 2pvdA1 ALA 114 HB3 -0.01 0.02 0.07 -0.04 1.41 1.45 2pvdA1 SER 115 H -0.01 0.43 -0.16 -0.55 8.46 8.17 2pvdA1 SER 115 HA -0.01 0.06 0.91 -0.75 4.49 4.69 2pvdA1 SER 115 HB2 -0.01 -0.04 0.01 -0.04 3.95 3.86 2pvdA1 SER 115 HB3 -0.01 -0.07 -0.01 -0.04 3.93 3.80 2pvdA1 MET 116 H -0.01 0.04 -0.04 -0.55 8.47 7.91 2pvdA1 MET 116 HA -0.02 0.23 0.93 -0.75 4.52 4.90 2pvdA1 MET 116 HB2 -0.02 -0.18 0.15 -0.04 2.15 2.06 2pvdA1 MET 116 HB3 -0.02 0.03 0.03 -0.04 2.03 2.03 2pvdA1 MET 116 HG2 -0.02 0.14 -0.31 -0.04 2.63 2.39 2pvdA1 MET 116 HG3 -0.02 -0.07 -0.02 -0.04 2.56 2.40 2pvdA1 MET 116 HE3 -0.03 -0.03 -0.05 -0.04 2.10 1.95 2pvdA1 ALA 117 H -0.01 0.05 0.05 -0.55 8.40 7.95 2pvdA1 ALA 117 HA -0.01 0.04 0.20 -0.75 4.34 3.81 2pvdA1 ALA 117 HB3 -0.01 0.06 -0.06 -0.04 1.41 1.36