============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. PHE 3 1.000 54.991 56.605 1.713 -99.200 -91.000 PHE 5 1.000 53.910 49.458 0.719 -99.200 -91.000 HIS 9 0.900 48.336 37.180 4.301 -99.200 -91.000 PHE 19 1.000 33.892 40.173 10.389 -99.200 -91.000 HIS 59 0.900 63.285 40.727 24.360 -99.200 -91.000 HIS 62 0.900 62.902 44.652 33.235 -99.200 -91.000 TYR 65 0.840 53.079 51.552 25.588 -99.200 -91.000 HIS 68 0.900 46.490 46.811 17.708 -99.200 -91.000 PHE 78 1.000 31.694 37.453 5.944 -99.200 -91.000 TYR 80 0.840 39.366 43.768 12.982 -99.200 -91.000 TYR 82 0.840 44.627 46.014 13.507 -99.200 -91.000 PHE 99 1.000 48.422 46.356 10.057 -99.200 -91.000 PHE 119 1.000 53.656 50.733 6.594 -99.200 -91.000 HIS 120 0.900 47.423 57.326 7.439 -99.200 -91.000 PHE 142 1.000 44.575 36.471 8.173 -99.200 -91.000 TYR 148 0.840 42.275 29.402 19.598 -99.200 -91.000 TYR 155 0.840 36.677 30.073 18.317 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ifvA1 GLY 1 HA2 0.01 -0.08 0.14 -0.51 4.01 3.58 1ifvA1 GLY 1 HA3 0.07 -0.06 0.14 -0.51 4.01 3.65 1ifvA1 VAL 2 H -0.17 0.15 0.07 -0.55 8.24 7.74 1ifvA1 VAL 2 HA -0.05 0.34 0.91 -0.75 4.13 4.58 1ifvA1 VAL 2 HB -0.15 -0.04 0.13 -0.04 2.12 2.01 1ifvA1 VAL 2 HG13 -0.36 -0.02 -0.19 -0.04 0.97 0.36 1ifvA1 VAL 2 HG23 -0.13 0.00 -0.16 -0.04 0.95 0.62 1ifvA1 PHE 3 H 0.44 0.65 0.25 -0.55 8.34 9.12 1ifvA1 PHE 3 HA -0.16 0.15 0.92 -0.75 4.62 4.78 1ifvA1 PHE 3 HB2 0.20 -0.07 0.19 -0.04 3.15 3.43 1ifvA1 PHE 3 HB3 0.05 0.02 0.01 -0.04 3.06 3.09 1ifvA1 PHE 3 HD2 0.04 0.05 -0.12 -0.04 7.28 7.20 1ifvA1 PHE 3 HE2 -0.00 0.09 -0.13 -0.04 7.38 7.30 1ifvA1 PHE 3 HZ -0.01 0.24 -0.28 -0.04 7.32 7.24 1ifvA1 ALA 4 H -0.31 0.21 0.17 -0.55 8.40 7.93 1ifvA1 ALA 4 HA -0.13 0.34 1.05 -0.75 4.34 4.84 1ifvA1 ALA 4 HB3 -0.17 -0.00 -0.02 -0.04 1.41 1.18 1ifvA1 PHE 5 H 0.02 0.66 0.42 -0.55 8.34 8.89 1ifvA1 PHE 5 HA 0.03 0.12 0.85 -0.75 4.62 4.87 1ifvA1 PHE 5 HB2 0.11 -0.00 0.13 -0.04 3.15 3.35 1ifvA1 PHE 5 HB3 0.06 0.02 0.07 -0.04 3.06 3.17 1ifvA1 PHE 5 HD2 0.22 0.05 -0.02 -0.04 7.28 7.49 1ifvA1 PHE 5 HE2 0.05 -0.01 -0.08 -0.04 7.38 7.30 1ifvA1 PHE 5 HZ 0.09 -0.02 -0.07 -0.04 7.32 7.28 1ifvA1 GLU 6 H 0.12 0.21 0.22 -0.55 8.60 8.60 1ifvA1 GLU 6 HA 0.04 0.34 1.05 -0.75 4.29 4.97 1ifvA1 GLU 6 HB2 -0.01 -0.03 -0.16 -0.04 2.09 1.85 1ifvA1 GLU 6 HB3 0.01 -0.03 0.05 -0.04 1.99 1.98 1ifvA1 GLU 6 HG2 -0.01 -0.00 -0.17 -0.04 2.34 2.12 1ifvA1 GLU 6 HG3 -0.00 0.06 -0.08 -0.04 2.34 2.27 1ifvA1 ASP 7 H 0.00 0.58 0.37 -0.55 8.40 8.80 1ifvA1 ASP 7 HA -0.06 0.14 0.79 -0.75 4.63 4.75 1ifvA1 ASP 7 HB2 0.02 0.01 0.05 -0.04 2.71 2.76 1ifvA1 ASP 7 HB3 -0.32 0.04 0.06 -0.04 2.70 2.43 1ifvA1 GLU 8 H -0.26 0.27 0.22 -0.55 8.60 8.29 1ifvA1 GLU 8 HA -0.16 0.32 0.99 -0.75 4.29 4.70 1ifvA1 GLU 8 HB2 -0.09 -0.03 0.07 -0.04 2.09 2.00 1ifvA1 GLU 8 HB3 -0.06 -0.01 -0.10 -0.04 1.99 1.79 1ifvA1 GLU 8 HG2 -0.04 0.05 -0.04 -0.04 2.34 2.27 1ifvA1 GLU 8 HG3 -0.06 -0.06 -0.39 -0.04 2.34 1.80 1ifvA1 HIS 9 H -0.07 0.53 0.17 -0.55 8.41 8.50 1ifvA1 HIS 9 HA 0.03 0.24 1.01 -0.75 4.63 5.16 1ifvA1 HIS 9 HB2 -0.19 -0.07 0.17 -0.04 3.26 3.14 1ifvA1 HIS 9 HB3 0.18 0.07 0.04 -0.04 3.20 3.44 1ifvA1 HIS 9 HD2 0.06 0.04 0.03 -0.04 6.97 7.06 1ifvA1 HIS 9 HE1 -0.02 -0.01 -0.09 -0.04 7.75 7.59 1ifvA1 PRO 10 HA 0.09 0.17 0.80 -0.51 4.44 4.99 1ifvA1 PRO 10 HB2 0.05 0.05 0.01 -0.04 2.28 2.35 1ifvA1 PRO 10 HB3 0.04 0.00 0.12 -0.04 2.02 2.14 1ifvA1 PRO 10 HG2 0.07 0.02 0.09 -0.04 2.03 2.17 1ifvA1 PRO 10 HG3 0.04 0.03 0.06 -0.04 2.03 2.11 1ifvA1 PRO 10 HD2 0.06 0.14 0.23 -0.04 3.68 4.06 1ifvA1 PRO 10 HD3 0.02 0.09 -0.06 -0.04 3.65 3.66 1ifvA1 SER 11 H 0.08 0.74 0.39 -0.55 8.46 9.12 1ifvA1 SER 11 HA 0.08 0.11 0.71 -0.75 4.49 4.64 1ifvA1 SER 11 HB2 0.18 0.11 -0.21 -0.04 3.95 3.99 1ifvA1 SER 11 HB3 0.14 0.00 -0.05 -0.04 3.93 3.97 1ifvA1 ALA 12 H 0.03 0.18 0.14 -0.55 8.40 8.20 1ifvA1 ALA 12 HA 0.02 0.19 0.77 -0.75 4.34 4.57 1ifvA1 ALA 12 HB3 0.01 0.02 0.07 -0.04 1.41 1.47 1ifvA1 VAL 13 H 0.02 -0.04 -0.16 -0.55 8.24 7.51 1ifvA1 VAL 13 HA 0.01 0.15 0.55 -0.75 4.13 4.08 1ifvA1 VAL 13 HB 0.00 -0.06 -0.02 -0.04 2.12 2.01 1ifvA1 VAL 13 HG13 0.01 0.06 -0.12 -0.04 0.97 0.88 1ifvA1 VAL 13 HG23 -0.01 0.01 -0.06 -0.04 0.95 0.85 1ifvA1 ALA 14 H 0.00 0.13 0.16 -0.55 8.40 8.15 1ifvA1 ALA 14 HA -0.03 0.38 0.46 -0.75 4.34 4.40 1ifvA1 ALA 14 HB3 -0.01 -0.01 0.13 -0.04 1.41 1.47 1ifvA1 GLN 15 H -0.13 0.28 0.11 -0.55 8.47 8.18 1ifvA1 GLN 15 HA -0.20 0.08 0.22 -0.75 4.36 3.70 1ifvA1 GLN 15 HB2 -0.62 -0.08 0.11 -0.04 2.15 1.52 1ifvA1 GLN 15 HB3 -1.32 0.06 -0.04 -0.04 2.02 0.67 1ifvA1 GLN 15 HG2 -0.18 0.05 -0.17 -0.04 2.40 2.05 1ifvA1 GLN 15 HG3 -0.14 0.11 0.06 -0.04 2.39 2.38 1ifvA1 GLN 15 HE21 0.13 -0.09 -0.06 -0.04 6.97 6.91 1ifvA1 GLN 15 HE22 0.00 0.47 -0.29 -0.04 7.69 7.83 1ifvA1 ALA 16 H -0.20 0.14 -0.06 -0.55 8.40 7.73 1ifvA1 ALA 16 HA 0.11 0.08 0.44 -0.75 4.34 4.22 1ifvA1 ALA 16 HB3 0.11 0.02 0.04 -0.04 1.41 1.55 1ifvA1 LYS 17 H -0.00 0.15 -0.39 -0.55 8.42 7.62 1ifvA1 LYS 17 HA 0.06 0.08 0.42 -0.75 4.32 4.13 1ifvA1 LYS 17 HB2 0.02 -0.06 0.07 -0.04 1.87 1.86 1ifvA1 LYS 17 HB3 0.03 0.06 0.05 -0.04 1.79 1.90 1ifvA1 LYS 17 HG2 0.12 0.05 -0.04 -0.04 1.46 1.54 1ifvA1 LYS 17 HG3 0.04 -0.03 0.07 -0.04 1.46 1.50 1ifvA1 LYS 17 HD2 0.01 -0.07 0.03 -0.04 1.69 1.62 1ifvA1 LYS 17 HD3 0.03 -0.05 0.04 -0.04 1.68 1.65 1ifvA1 LYS 17 HE2 0.01 -0.06 0.05 -0.04 2.99 2.96 1ifvA1 LYS 17 HE3 0.08 0.14 0.11 -0.04 2.99 3.28 1ifvA1 LEU 18 H 0.02 0.58 -0.11 -0.55 8.37 8.30 1ifvA1 LEU 18 HA 0.02 0.05 0.35 -0.75 4.35 4.01 1ifvA1 LEU 18 HB2 0.01 -0.01 -0.08 -0.04 1.64 1.52 1ifvA1 LEU 18 HB3 0.03 0.09 -0.01 -0.04 1.64 1.72 1ifvA1 LEU 18 HG 0.11 -0.01 -0.23 -0.04 1.64 1.47 1ifvA1 LEU 18 HD13 -0.18 -0.01 -0.05 -0.04 0.93 0.64 1ifvA1 LEU 18 HD23 0.14 -0.01 -0.13 -0.04 0.89 0.86 1ifvA1 PHE 19 H 0.15 0.76 -0.10 -0.55 8.34 8.59 1ifvA1 PHE 19 HA 0.04 0.01 0.31 -0.75 4.62 4.23 1ifvA1 PHE 19 HB2 0.03 0.12 0.09 -0.04 3.15 3.35 1ifvA1 PHE 19 HB3 0.13 0.05 0.09 -0.04 3.06 3.30 1ifvA1 PHE 19 HD2 0.19 0.05 -0.15 -0.04 7.28 7.33 1ifvA1 PHE 19 HE2 0.15 -0.01 -0.36 -0.04 7.38 7.11 1ifvA1 PHE 19 HZ 0.12 -0.07 -0.25 -0.04 7.32 7.08 1ifvA1 LYS 20 H 0.18 0.53 -0.22 -0.55 8.42 8.36 1ifvA1 LYS 20 HA 0.01 -0.01 0.45 -0.75 4.32 4.01 1ifvA1 LYS 20 HB2 0.13 0.02 0.13 -0.04 1.87 2.10 1ifvA1 LYS 20 HB3 0.10 0.17 0.16 -0.04 1.79 2.18 1ifvA1 LYS 20 HG2 0.08 -0.07 -0.27 -0.04 1.46 1.16 1ifvA1 LYS 20 HG3 0.05 -0.04 0.02 -0.04 1.46 1.44 1ifvA1 LYS 20 HD2 0.00 -0.02 -0.01 -0.04 1.69 1.62 1ifvA1 LYS 20 HD3 -0.00 0.06 -0.00 -0.04 1.68 1.70 1ifvA1 LYS 20 HE2 0.04 -0.01 -0.08 -0.04 2.99 2.89 1ifvA1 LYS 20 HE3 -0.01 -0.03 -0.05 -0.04 2.99 2.86 1ifvA1 ALA 21 H 0.06 0.51 -0.20 -0.55 8.40 8.23 1ifvA1 ALA 21 HA 0.05 -0.04 0.40 -0.75 4.34 4.00 1ifvA1 ALA 21 HB3 -0.00 0.05 0.06 -0.04 1.41 1.47 1ifvA1 LEU 22 H -0.14 0.62 -0.15 -0.55 8.37 8.15 1ifvA1 LEU 22 HA -0.18 -0.00 0.33 -0.75 4.35 3.74 1ifvA1 LEU 22 HB2 -0.32 0.10 0.12 -0.04 1.64 1.50 1ifvA1 LEU 22 HB3 -0.32 -0.06 -0.08 -0.04 1.64 1.14 1ifvA1 LEU 22 HG -0.05 0.15 -0.03 -0.04 1.64 1.67 1ifvA1 LEU 22 HD13 0.26 -0.03 -0.15 -0.04 0.93 0.97 1ifvA1 LEU 22 HD23 0.01 -0.02 -0.03 -0.04 0.89 0.80 1ifvA1 THR 23 H -0.45 0.50 -0.18 -0.55 8.28 7.61 1ifvA1 THR 23 HA -0.60 0.27 1.21 -0.75 4.39 4.52 1ifvA1 THR 23 HB -0.37 -0.03 0.04 -0.04 4.32 3.93 1ifvA1 THR 23 HG23 -1.23 0.01 -0.10 -0.04 1.22 -0.14 1ifvA1 LYS 24 H -0.15 0.69 0.16 -0.55 8.42 8.57 1ifvA1 LYS 24 HA -0.07 0.29 1.21 -0.75 4.32 4.99 1ifvA1 LYS 24 HB2 -0.01 0.07 0.11 -0.04 1.87 2.00 1ifvA1 LYS 24 HB3 -0.01 -0.03 0.04 -0.04 1.79 1.76 1ifvA1 LYS 24 HG2 -0.02 0.06 -0.02 -0.04 1.46 1.44 1ifvA1 LYS 24 HG3 -0.03 -0.06 -0.14 -0.04 1.46 1.18 1ifvA1 LYS 24 HD2 0.02 -0.00 -0.00 -0.04 1.69 1.67 1ifvA1 LYS 24 HD3 0.01 0.00 0.00 -0.04 1.68 1.66 1ifvA1 LYS 24 HE2 0.07 -0.03 -0.03 -0.04 2.99 2.96 1ifvA1 LYS 24 HE3 0.04 -0.02 -0.01 -0.04 2.99 2.96 1ifvA1 ASP 25 H -0.07 0.31 0.17 -0.55 8.40 8.26 1ifvA1 ASP 25 HA -0.04 0.19 0.94 -0.75 4.63 4.97 1ifvA1 ASP 25 HB2 0.04 0.05 0.10 -0.04 2.71 2.86 1ifvA1 ASP 25 HB3 -0.02 -0.04 0.14 -0.04 2.70 2.74 1ifvA1 SER 26 H -0.13 0.20 -0.16 -0.55 8.46 7.81 1ifvA1 SER 26 HA -0.18 0.04 0.43 -0.75 4.49 4.02 1ifvA1 SER 26 HB2 -0.13 -0.09 0.06 -0.04 3.95 3.74 1ifvA1 SER 26 HB3 -0.16 0.19 0.14 -0.04 3.93 4.06 1ifvA1 ASP 27 H -0.09 0.15 -0.37 -0.55 8.40 7.54 1ifvA1 ASP 27 HA -0.09 0.05 0.28 -0.75 4.63 4.11 1ifvA1 ASP 27 HB2 -0.06 0.03 -0.03 -0.04 2.71 2.61 1ifvA1 ASP 27 HB3 -0.06 0.05 -0.03 -0.04 2.70 2.63 1ifvA1 ASP 28 H -0.11 0.20 -0.33 -0.55 8.40 7.61 1ifvA1 ASP 28 HA -0.09 0.13 0.55 -0.75 4.63 4.47 1ifvA1 ASP 28 HB2 -0.12 0.07 0.03 -0.04 2.71 2.64 1ifvA1 ASP 28 HB3 -0.08 -0.00 0.04 -0.04 2.70 2.61 1ifvA1 ILE 29 H -0.23 0.27 -0.09 -0.55 8.25 7.65 1ifvA1 ILE 29 HA -0.48 0.08 0.48 -0.75 4.18 3.51 1ifvA1 ILE 29 HB -0.32 -0.01 0.10 -0.04 1.89 1.62 1ifvA1 ILE 29 HG12 -1.12 -0.02 -0.03 -0.04 1.49 0.28 1ifvA1 ILE 29 HG13 -0.40 0.19 0.07 -0.04 1.21 1.03 1ifvA1 ILE 29 HG23 -0.54 -0.02 -0.20 -0.04 0.93 0.13 1ifvA1 ILE 29 HD13 -0.42 -0.01 -0.09 -0.04 0.88 0.32 1ifvA1 ILE 30 H -0.18 0.53 0.02 -0.55 8.25 8.07 1ifvA1 ILE 30 HA -0.12 -0.06 0.26 -0.75 4.18 3.50 1ifvA1 ILE 30 HB -0.11 0.13 0.02 -0.04 1.89 1.89 1ifvA1 ILE 30 HG12 -0.10 -0.06 0.01 -0.04 1.49 1.30 1ifvA1 ILE 30 HG13 -0.14 0.03 0.08 -0.04 1.21 1.14 1ifvA1 ILE 30 HG23 -0.07 -0.02 -0.20 -0.04 0.93 0.60 1ifvA1 ILE 30 HD13 -0.09 -0.01 -0.07 -0.04 0.88 0.67 1ifvA1 PRO 31 HA -0.05 0.22 0.43 -0.51 4.44 4.52 1ifvA1 PRO 31 HB2 -0.06 0.02 -0.07 -0.04 2.28 2.13 1ifvA1 PRO 31 HB3 -0.05 0.15 -0.17 -0.04 2.02 1.91 1ifvA1 PRO 31 HG2 -0.07 0.06 -0.01 -0.04 2.03 1.96 1ifvA1 PRO 31 HG3 -0.07 -0.11 -0.25 -0.04 2.03 1.56 1ifvA1 PRO 31 HD2 -0.11 0.15 -0.53 -0.04 3.68 3.15 1ifvA1 PRO 31 HD3 -0.10 -0.01 -0.14 -0.04 3.65 3.36 1ifvA1 LYS 32 H -0.11 0.27 -0.28 -0.55 8.42 7.75 1ifvA1 LYS 32 HA -0.04 0.03 0.42 -0.75 4.32 3.97 1ifvA1 LYS 32 HB2 -0.16 0.11 0.21 -0.04 1.87 1.99 1ifvA1 LYS 32 HB3 -0.03 -0.08 -0.04 -0.04 1.79 1.59 1ifvA1 LYS 32 HG2 -0.04 -0.07 0.04 -0.04 1.46 1.35 1ifvA1 LYS 32 HG3 -0.10 0.29 0.14 -0.04 1.46 1.74 1ifvA1 LYS 32 HD2 -0.14 -0.03 -0.00 -0.04 1.69 1.48 1ifvA1 LYS 32 HD3 0.02 -0.06 -0.01 -0.04 1.68 1.59 1ifvA1 LYS 32 HE2 -0.13 0.07 -0.11 -0.04 2.99 2.79 1ifvA1 LYS 32 HE3 -0.00 -0.07 -0.05 -0.04 2.99 2.82 1ifvA1 VAL 33 H -0.10 0.45 -0.08 -0.55 8.24 7.97 1ifvA1 VAL 33 HA -0.01 0.05 0.45 -0.75 4.13 3.86 1ifvA1 VAL 33 HB -0.07 -0.02 -0.05 -0.04 2.12 1.94 1ifvA1 VAL 33 HG13 -0.01 -0.03 -0.06 -0.04 0.97 0.83 1ifvA1 VAL 33 HG23 -0.02 0.05 -0.03 -0.04 0.95 0.90 1ifvA1 ILE 34 H -0.05 0.64 -0.11 -0.55 8.25 8.17 1ifvA1 ILE 34 HA -0.02 0.02 0.86 -0.75 4.18 4.28 1ifvA1 ILE 34 HB -0.04 0.17 0.11 -0.04 1.89 2.10 1ifvA1 ILE 34 HG12 -0.02 -0.01 -0.10 -0.04 1.49 1.32 1ifvA1 ILE 34 HG13 -0.04 -0.02 -0.13 -0.04 1.21 0.97 1ifvA1 ILE 34 HG23 -0.01 -0.09 -0.11 -0.04 0.93 0.67 1ifvA1 ILE 34 HD13 -0.03 -0.02 -0.09 -0.04 0.88 0.70 1ifvA1 GLU 35 H -0.02 0.10 0.08 -0.55 8.60 8.21 1ifvA1 GLU 35 HA -0.01 0.19 0.30 -0.75 4.29 4.01 1ifvA1 GLU 35 HB2 -0.02 -0.17 0.16 -0.04 2.09 2.02 1ifvA1 GLU 35 HB3 -0.01 0.02 -0.03 -0.04 1.99 1.93 1ifvA1 GLU 35 HG2 -0.01 0.01 0.08 -0.04 2.34 2.37 1ifvA1 GLU 35 HG3 -0.02 -0.05 0.03 -0.04 2.34 2.26 1ifvA1 GLN 36 H -0.01 -0.01 -0.06 -0.55 8.47 7.85 1ifvA1 GLN 36 HA 0.01 0.10 0.36 -0.75 4.36 4.08 1ifvA1 GLN 36 HB2 0.01 -0.07 -0.02 -0.04 2.15 2.03 1ifvA1 GLN 36 HB3 0.03 -0.08 -0.18 -0.04 2.02 1.74 1ifvA1 GLN 36 HG2 0.01 0.22 -0.00 -0.04 2.40 2.59 1ifvA1 GLN 36 HG3 -0.02 -0.04 0.04 -0.04 2.39 2.32 1ifvA1 GLN 36 HE21 0.05 -0.05 -0.09 -0.04 6.97 6.84 1ifvA1 GLN 36 HE22 0.03 0.05 -0.09 -0.04 7.69 7.64 1ifvA1 ILE 37 H -0.01 0.03 -0.40 -0.55 8.25 7.32 1ifvA1 ILE 37 HA -0.00 -0.06 0.51 -0.75 4.18 3.87 1ifvA1 ILE 37 HB -0.03 0.22 -0.01 -0.04 1.89 2.02 1ifvA1 ILE 37 HG12 -0.01 -0.06 -0.20 -0.04 1.49 1.17 1ifvA1 ILE 37 HG13 -0.01 -0.11 -0.11 -0.04 1.21 0.94 1ifvA1 ILE 37 HG23 -0.04 -0.02 -0.31 -0.04 0.93 0.51 1ifvA1 ILE 37 HD13 -0.03 -0.00 -0.14 -0.04 0.88 0.67 1ifvA1 GLN 38 H -0.00 0.54 0.59 -0.55 8.47 9.05 1ifvA1 GLN 38 HA -0.01 0.18 0.65 -0.75 4.36 4.43 1ifvA1 GLN 38 HB2 -0.00 -0.06 0.22 -0.04 2.15 2.27 1ifvA1 GLN 38 HB3 -0.01 -0.07 0.08 -0.04 2.02 1.98 1ifvA1 GLN 38 HG2 0.02 0.02 0.25 -0.04 2.40 2.65 1ifvA1 GLN 38 HG3 0.01 -0.09 0.05 -0.04 2.39 2.33 1ifvA1 GLN 38 HE21 0.00 -0.02 0.03 -0.04 6.97 6.95 1ifvA1 GLN 38 HE22 -0.00 -0.06 0.04 -0.04 7.69 7.63 1ifvA1 SER 39 H -0.02 0.20 0.27 -0.55 8.46 8.37 1ifvA1 SER 39 HA -0.04 0.23 0.65 -0.75 4.49 4.58 1ifvA1 SER 39 HB2 -0.03 -0.02 0.01 -0.04 3.95 3.87 1ifvA1 SER 39 HB3 -0.03 0.12 -0.19 -0.04 3.93 3.80 1ifvA1 VAL 40 H -0.04 0.31 0.14 -0.55 8.24 8.09 1ifvA1 VAL 40 HA -0.06 0.19 0.94 -0.75 4.13 4.44 1ifvA1 VAL 40 HB -0.06 0.09 0.16 -0.04 2.12 2.26 1ifvA1 VAL 40 HG13 -0.08 -0.03 -0.18 -0.04 0.97 0.63 1ifvA1 VAL 40 HG23 -0.09 -0.01 -0.18 -0.04 0.95 0.63 1ifvA1 GLU 41 H -0.04 0.55 0.29 -0.55 8.60 8.85 1ifvA1 GLU 41 HA -0.03 0.24 1.09 -0.75 4.29 4.84 1ifvA1 GLU 41 HB2 -0.02 0.06 0.03 -0.04 2.09 2.12 1ifvA1 GLU 41 HB3 -0.03 0.01 -0.09 -0.04 1.99 1.84 1ifvA1 GLU 41 HG2 -0.03 0.06 0.05 -0.04 2.34 2.37 1ifvA1 GLU 41 HG3 -0.03 -0.15 0.01 -0.04 2.34 2.13 1ifvA1 ILE 42 H -0.02 0.19 0.13 -0.55 8.25 8.00 1ifvA1 ILE 42 HA -0.00 0.10 0.87 -0.75 4.18 4.39 1ifvA1 ILE 42 HB -0.01 0.01 0.11 -0.04 1.89 1.97 1ifvA1 ILE 42 HG12 -0.01 -0.00 -0.12 -0.04 1.49 1.32 1ifvA1 ILE 42 HG13 -0.01 -0.01 -0.02 -0.04 1.21 1.13 1ifvA1 ILE 42 HG23 0.01 0.04 -0.24 -0.04 0.93 0.70 1ifvA1 ILE 42 HD13 -0.00 -0.00 -0.10 -0.04 0.88 0.73 1ifvA1 VAL 43 H 0.01 0.51 0.36 -0.55 8.24 8.57 1ifvA1 VAL 43 HA -0.00 0.09 0.61 -0.75 4.13 4.08 1ifvA1 VAL 43 HB 0.02 0.01 -0.02 -0.04 2.12 2.09 1ifvA1 VAL 43 HG13 0.01 -0.01 -0.10 -0.04 0.97 0.83 1ifvA1 VAL 43 HG23 0.00 -0.01 -0.10 -0.04 0.95 0.80 1ifvA1 GLU 44 H 0.01 0.38 0.18 -0.55 8.60 8.62 1ifvA1 GLU 44 HA 0.01 0.09 0.55 -0.75 4.29 4.18 1ifvA1 GLU 44 HB2 0.01 0.14 -0.01 -0.04 2.09 2.19 1ifvA1 GLU 44 HB3 0.02 -0.06 0.00 -0.04 1.99 1.91 1ifvA1 GLU 44 HG2 0.01 0.01 -0.03 -0.04 2.34 2.29 1ifvA1 GLU 44 HG3 0.02 -0.01 -0.27 -0.04 2.34 2.03 1ifvA1 GLY 45 H 0.01 0.17 0.11 -0.55 8.43 8.17 1ifvA1 GLY 45 HA2 0.02 0.05 0.33 -0.51 4.01 3.89 1ifvA1 GLY 45 HA3 0.02 0.18 1.01 -0.51 4.01 4.71 1ifvA1 ASN 46 H 0.02 0.15 0.12 -0.55 8.53 8.27 1ifvA1 ASN 46 HA 0.01 0.27 0.88 -0.75 4.76 5.16 1ifvA1 ASN 46 HB2 0.01 0.06 0.21 -0.04 2.88 3.12 1ifvA1 ASN 46 HB3 0.01 0.02 0.03 -0.04 2.79 2.81 1ifvA1 ASN 46 HD21 0.02 0.02 0.02 -0.04 7.03 7.04 1ifvA1 ASN 46 HD22 0.01 0.03 0.03 -0.04 7.74 7.78 1ifvA1 GLY 47 H 0.02 0.09 -0.17 -0.55 8.43 7.83 1ifvA1 GLY 47 HA2 0.02 0.03 0.31 -0.51 4.01 3.86 1ifvA1 GLY 47 HA3 0.01 0.23 0.76 -0.51 4.01 4.50 1ifvA1 GLY 48 H 0.03 -0.06 -0.35 -0.55 8.43 7.51 1ifvA1 GLY 48 HA2 0.06 0.18 0.61 -0.51 4.01 4.35 1ifvA1 GLY 48 HA3 0.05 0.04 0.32 -0.51 4.01 3.90 1ifvA1 PRO 49 HA 0.07 0.10 0.28 -0.51 4.44 4.38 1ifvA1 PRO 49 HB2 0.04 -0.02 0.08 -0.04 2.28 2.35 1ifvA1 PRO 49 HB3 0.05 0.22 0.02 -0.04 2.02 2.27 1ifvA1 PRO 49 HG2 0.06 0.04 0.12 -0.04 2.03 2.22 1ifvA1 PRO 49 HG3 0.09 -0.10 0.03 -0.04 2.03 2.01 1ifvA1 PRO 49 HD2 0.06 0.09 0.21 -0.04 3.68 4.00 1ifvA1 PRO 49 HD3 0.08 0.14 0.15 -0.04 3.65 3.98 1ifvA1 GLY 50 H 0.05 0.91 0.35 -0.55 8.43 9.19 1ifvA1 GLY 50 HA2 0.03 -0.01 0.39 -0.51 4.01 3.92 1ifvA1 GLY 50 HA3 0.03 0.11 0.76 -0.51 4.01 4.40 1ifvA1 THR 51 H 0.05 0.46 -0.17 -0.55 8.28 8.08 1ifvA1 THR 51 HA 0.03 0.19 0.61 -0.75 4.39 4.46 1ifvA1 THR 51 HB 0.06 0.02 0.03 -0.04 4.32 4.39 1ifvA1 THR 51 HG23 0.03 0.01 -0.19 -0.04 1.22 1.03 1ifvA1 VAL 52 H 0.03 0.60 0.47 -0.55 8.24 8.79 1ifvA1 VAL 52 HA 0.07 0.39 1.07 -0.75 4.13 4.90 1ifvA1 VAL 52 HB 0.03 -0.11 0.21 -0.04 2.12 2.22 1ifvA1 VAL 52 HG13 0.05 -0.01 -0.05 -0.04 0.97 0.92 1ifvA1 VAL 52 HG23 0.04 0.05 0.00 -0.04 0.95 1.00 1ifvA1 LYS 53 H 0.07 0.62 0.41 -0.55 8.42 8.96 1ifvA1 LYS 53 HA 0.00 0.13 1.11 -0.75 4.32 4.81 1ifvA1 LYS 53 HB2 -0.02 -0.07 0.01 -0.04 1.87 1.75 1ifvA1 LYS 53 HB3 -0.05 0.04 -0.07 -0.04 1.79 1.68 1ifvA1 LYS 53 HG2 0.00 0.01 -0.24 -0.04 1.46 1.19 1ifvA1 LYS 53 HG3 0.03 0.01 -0.34 -0.04 1.46 1.12 1ifvA1 LYS 53 HD2 -0.03 -0.02 -0.15 -0.04 1.69 1.45 1ifvA1 LYS 53 HD3 -0.03 0.01 -0.19 -0.04 1.68 1.42 1ifvA1 LYS 53 HE2 0.03 -0.03 -0.18 -0.04 2.99 2.76 1ifvA1 LYS 53 HE3 0.04 0.01 -0.14 -0.04 2.99 2.85 1ifvA1 LYS 54 H -0.02 0.71 0.36 -0.55 8.42 8.91 1ifvA1 LYS 54 HA 0.04 0.26 1.04 -0.75 4.32 4.90 1ifvA1 LYS 54 HB2 0.01 -0.02 -0.01 -0.04 1.87 1.81 1ifvA1 LYS 54 HB3 -0.02 -0.01 0.15 -0.04 1.79 1.87 1ifvA1 LYS 54 HG2 -0.02 -0.02 -0.19 -0.04 1.46 1.19 1ifvA1 LYS 54 HG3 0.09 0.01 -0.04 -0.04 1.46 1.49 1ifvA1 LYS 54 HD2 -0.09 -0.01 -0.07 -0.04 1.69 1.49 1ifvA1 LYS 54 HD3 -0.09 0.01 -0.06 -0.04 1.68 1.51 1ifvA1 LYS 54 HE2 -0.24 0.01 -0.08 -0.04 2.99 2.64 1ifvA1 LYS 54 HE3 -0.65 -0.04 -0.09 -0.04 2.99 2.17 1ifvA1 ILE 55 H -0.02 0.58 0.33 -0.55 8.25 8.60 1ifvA1 ILE 55 HA -0.06 0.34 1.14 -0.75 4.18 4.85 1ifvA1 ILE 55 HB -0.15 -0.09 0.15 -0.04 1.89 1.76 1ifvA1 ILE 55 HG12 -0.19 0.06 -0.13 -0.04 1.49 1.19 1ifvA1 ILE 55 HG13 -0.29 -0.08 -0.27 -0.04 1.21 0.53 1ifvA1 ILE 55 HG23 -0.09 0.02 -0.15 -0.04 0.93 0.67 1ifvA1 ILE 55 HD13 -0.68 -0.00 -0.12 -0.04 0.88 0.04 1ifvA1 THR 56 H -0.01 0.51 0.27 -0.55 8.28 8.50 1ifvA1 THR 56 HA 0.09 0.19 1.23 -0.75 4.39 5.15 1ifvA1 THR 56 HB 0.00 -0.04 0.17 -0.04 4.32 4.42 1ifvA1 THR 56 HG23 0.04 0.04 -0.07 -0.04 1.22 1.20 1ifvA1 ALA 57 H 0.07 0.30 0.06 -0.55 8.40 8.28 1ifvA1 ALA 57 HA 0.03 0.25 0.80 -0.75 4.34 4.66 1ifvA1 ALA 57 HB3 0.04 -0.02 -0.18 -0.04 1.41 1.20 1ifvA1 SER 58 H 0.04 0.71 0.25 -0.55 8.46 8.91 1ifvA1 SER 58 HA 0.07 0.09 0.76 -0.75 4.49 4.66 1ifvA1 SER 58 HB2 0.04 -0.04 0.14 -0.04 3.95 4.05 1ifvA1 SER 58 HB3 0.04 0.08 0.23 -0.04 3.93 4.24 1ifvA1 HIS 59 H 0.10 0.40 -0.10 -0.55 8.41 8.27 1ifvA1 HIS 59 HA 0.03 0.10 0.04 -0.75 4.63 4.04 1ifvA1 HIS 59 HB2 0.02 0.40 0.39 -0.04 3.26 4.03 1ifvA1 HIS 59 HB3 0.02 -0.03 -0.23 -0.04 3.20 2.91 1ifvA1 HIS 59 HD2 0.01 0.06 -0.01 -0.04 6.97 6.98 1ifvA1 HIS 59 HE1 -0.00 0.04 0.02 -0.04 7.75 7.77 1ifvA1 GLY 60 H -1.54 0.14 0.01 -0.55 8.43 6.50 1ifvA1 GLY 60 HA2 -0.34 -0.00 0.29 -0.51 4.01 3.45 1ifvA1 GLY 60 HA3 -0.15 0.16 0.40 -0.51 4.01 3.91 1ifvA1 GLY 61 H -0.46 0.07 -0.25 -0.55 8.43 7.24 1ifvA1 GLY 61 HA2 -0.20 0.01 0.29 -0.51 4.01 3.60 1ifvA1 GLY 61 HA3 -0.21 0.12 0.71 -0.51 4.01 4.12 1ifvA1 HIS 62 H -0.04 0.19 -0.00 -0.55 8.41 8.01 1ifvA1 HIS 62 HA 0.01 0.19 0.91 -0.75 4.63 4.98 1ifvA1 HIS 62 HB2 0.00 -0.02 0.10 -0.04 3.26 3.31 1ifvA1 HIS 62 HB3 0.01 0.01 0.01 -0.04 3.20 3.18 1ifvA1 HIS 62 HD2 -0.00 -0.00 -0.01 -0.04 6.97 6.91 1ifvA1 HIS 62 HE1 0.01 -0.00 -0.04 -0.04 7.75 7.67 1ifvA1 THR 63 H 0.07 0.11 0.17 -0.55 8.28 8.08 1ifvA1 THR 63 HA 0.07 0.01 0.63 -0.75 4.39 4.35 1ifvA1 THR 63 HB 0.07 0.15 -0.14 -0.04 4.32 4.35 1ifvA1 THR 63 HG23 0.08 -0.04 -0.13 -0.04 1.22 1.09 1ifvA1 SER 64 H 0.10 0.44 0.32 -0.55 8.46 8.78 1ifvA1 SER 64 HA 0.06 0.04 0.50 -0.75 4.49 4.34 1ifvA1 SER 64 HB2 0.02 0.11 -0.19 -0.04 3.95 3.85 1ifvA1 SER 64 HB3 0.05 0.03 -0.07 -0.04 3.93 3.89 1ifvA1 TYR 65 H -0.15 0.19 0.23 -0.55 8.29 8.01 1ifvA1 TYR 65 HA 0.00 0.26 0.60 -0.75 4.56 4.67 1ifvA1 TYR 65 HB2 -0.01 0.06 0.08 -0.04 3.06 3.16 1ifvA1 TYR 65 HB3 0.00 0.15 -0.04 -0.04 2.98 3.06 1ifvA1 TYR 65 HD2 0.01 0.05 -0.27 -0.04 7.15 6.90 1ifvA1 TYR 65 HE2 0.01 0.05 -0.07 -0.04 6.85 6.81 1ifvA1 VAL 66 H 0.11 0.55 0.39 -0.55 8.24 8.74 1ifvA1 VAL 66 HA -0.06 0.18 0.99 -0.75 4.13 4.49 1ifvA1 VAL 66 HB 0.02 -0.04 -0.20 -0.04 2.12 1.86 1ifvA1 VAL 66 HG13 0.03 0.02 -0.06 -0.04 0.97 0.92 1ifvA1 VAL 66 HG23 0.17 0.04 -0.01 -0.04 0.95 1.11 1ifvA1 LEU 67 H 0.11 0.61 0.35 -0.55 8.37 8.90 1ifvA1 LEU 67 HA 0.11 0.40 1.25 -0.75 4.35 5.35 1ifvA1 LEU 67 HB2 0.11 -0.10 0.06 -0.04 1.64 1.68 1ifvA1 LEU 67 HB3 0.10 0.07 0.02 -0.04 1.64 1.79 1ifvA1 LEU 67 HG 0.25 -0.11 -0.34 -0.04 1.64 1.40 1ifvA1 LEU 67 HD13 0.14 -0.01 -0.14 -0.04 0.93 0.88 1ifvA1 LEU 67 HD23 0.09 0.03 -0.07 -0.04 0.89 0.90 1ifvA1 HIS 68 H 0.14 0.55 0.38 -0.55 8.41 8.94 1ifvA1 HIS 68 HA 0.12 0.33 1.19 -0.75 4.63 5.51 1ifvA1 HIS 68 HB2 0.01 -0.06 0.07 -0.04 3.26 3.25 1ifvA1 HIS 68 HB3 0.07 0.04 -0.05 -0.04 3.20 3.22 1ifvA1 HIS 68 HD2 0.09 -0.06 -0.45 -0.04 6.97 6.50 1ifvA1 HIS 68 HE1 -0.16 0.02 -0.12 -0.04 7.75 7.44 1ifvA1 LYS 69 H 0.14 0.63 0.45 -0.55 8.42 9.09 1ifvA1 LYS 69 HA 0.09 0.39 1.05 -0.75 4.32 5.09 1ifvA1 LYS 69 HB2 0.06 -0.02 -0.03 -0.04 1.87 1.84 1ifvA1 LYS 69 HB3 0.05 -0.10 0.08 -0.04 1.79 1.78 1ifvA1 LYS 69 HG2 0.05 -0.01 -0.31 -0.04 1.46 1.15 1ifvA1 LYS 69 HG3 0.05 0.18 -0.12 -0.04 1.46 1.53 1ifvA1 LYS 69 HD2 0.03 0.05 -0.02 -0.04 1.69 1.70 1ifvA1 LYS 69 HD3 0.03 -0.03 -0.05 -0.04 1.68 1.59 1ifvA1 LYS 69 HE2 0.00 -0.00 -0.05 -0.04 2.99 2.90 1ifvA1 LYS 69 HE3 0.01 -0.07 -0.12 -0.04 2.99 2.76 1ifvA1 ILE 70 H 0.09 0.64 0.16 -0.55 8.25 8.58 1ifvA1 ILE 70 HA 0.11 0.10 0.89 -0.75 4.18 4.53 1ifvA1 ILE 70 HB 0.10 -0.00 0.13 -0.04 1.89 2.07 1ifvA1 ILE 70 HG12 0.20 -0.00 -0.05 -0.04 1.49 1.60 1ifvA1 ILE 70 HG13 0.11 0.00 -0.09 -0.04 1.21 1.19 1ifvA1 ILE 70 HG23 0.17 -0.00 -0.26 -0.04 0.93 0.80 1ifvA1 ILE 70 HD13 0.11 0.00 -0.08 -0.04 0.88 0.87 1ifvA1 ASP 71 H 0.03 0.56 0.37 -0.55 8.40 8.82 1ifvA1 ASP 71 HA 0.03 0.12 0.77 -0.75 4.63 4.80 1ifvA1 ASP 71 HB2 -0.01 0.01 -0.03 -0.04 2.71 2.64 1ifvA1 ASP 71 HB3 0.01 -0.02 -0.03 -0.04 2.70 2.62 1ifvA1 ALA 72 H 0.06 0.46 0.29 -0.55 8.40 8.66 1ifvA1 ALA 72 HA 0.08 0.12 0.68 -0.75 4.34 4.47 1ifvA1 ALA 72 HB3 0.06 0.02 -0.13 -0.04 1.41 1.33 1ifvA1 ILE 73 H 0.13 0.26 0.14 -0.55 8.25 8.22 1ifvA1 ILE 73 HA 0.33 0.28 0.95 -0.75 4.18 4.99 1ifvA1 ILE 73 HB 0.16 -0.04 0.14 -0.04 1.89 2.11 1ifvA1 ILE 73 HG12 0.37 0.06 0.05 -0.04 1.49 1.93 1ifvA1 ILE 73 HG13 0.24 -0.13 -0.46 -0.04 1.21 0.83 1ifvA1 ILE 73 HG23 0.27 -0.01 -0.13 -0.04 0.93 1.02 1ifvA1 ILE 73 HD13 0.10 0.01 -0.01 -0.04 0.88 0.94 1ifvA1 ASP 74 H 0.31 0.84 0.20 -0.55 8.40 9.21 1ifvA1 ASP 74 HA 0.06 0.19 1.05 -0.75 4.63 5.18 1ifvA1 ASP 74 HB2 0.06 0.07 -0.10 -0.04 2.71 2.70 1ifvA1 ASP 74 HB3 0.04 -0.06 0.17 -0.04 2.70 2.80 1ifvA1 GLU 75 H 0.02 0.25 0.06 -0.55 8.60 8.38 1ifvA1 GLU 75 HA -0.66 0.11 0.48 -0.75 4.29 3.46 1ifvA1 GLU 75 HB2 0.10 0.06 0.08 -0.04 2.09 2.29 1ifvA1 GLU 75 HB3 -0.05 -0.01 0.14 -0.04 1.99 2.03 1ifvA1 GLU 75 HG2 -0.06 0.02 -0.05 -0.04 2.34 2.21 1ifvA1 GLU 75 HG3 -0.27 0.01 -0.16 -0.04 2.34 1.88 1ifvA1 ALA 76 H -0.19 0.08 -0.07 -0.55 8.40 7.68 1ifvA1 ALA 76 HA -0.36 0.09 0.34 -0.75 4.34 3.66 1ifvA1 ALA 76 HB3 -0.14 0.01 0.05 -0.04 1.41 1.29 1ifvA1 SER 77 H -0.25 0.05 -0.35 -0.55 8.46 7.36 1ifvA1 SER 77 HA -0.21 0.28 0.97 -0.75 4.49 4.77 1ifvA1 SER 77 HB2 -0.02 0.03 0.09 -0.04 3.95 4.02 1ifvA1 SER 77 HB3 -0.07 0.00 -0.04 -0.04 3.93 3.78 1ifvA1 PHE 78 H -0.64 0.24 -0.21 -0.55 8.34 7.18 1ifvA1 PHE 78 HA -1.05 0.01 0.34 -0.75 4.62 3.17 1ifvA1 PHE 78 HB2 -0.04 0.23 0.07 -0.04 3.15 3.37 1ifvA1 PHE 78 HB3 0.01 -0.10 0.22 -0.04 3.06 3.14 1ifvA1 PHE 78 HD2 -0.48 0.04 -0.05 -0.04 7.28 6.74 1ifvA1 PHE 78 HE2 -0.07 -0.04 -0.02 -0.04 7.38 7.20 1ifvA1 PHE 78 HZ -0.04 -0.06 -0.01 -0.04 7.32 7.16 1ifvA1 GLU 79 H 0.10 0.31 0.05 -0.55 8.60 8.51 1ifvA1 GLU 79 HA 0.27 0.47 1.09 -0.75 4.29 5.37 1ifvA1 GLU 79 HB2 0.12 -0.16 0.05 -0.04 2.09 2.06 1ifvA1 GLU 79 HB3 0.14 -0.00 -0.07 -0.04 1.99 2.02 1ifvA1 GLU 79 HG2 0.11 0.08 -0.05 -0.04 2.34 2.44 1ifvA1 GLU 79 HG3 0.08 0.06 -0.29 -0.04 2.34 2.15 1ifvA1 TYR 80 H 0.33 0.70 0.28 -0.55 8.29 9.05 1ifvA1 TYR 80 HA 0.18 0.22 0.95 -0.75 4.56 5.16 1ifvA1 TYR 80 HB2 0.10 -0.00 -0.17 -0.04 3.06 2.94 1ifvA1 TYR 80 HB3 0.18 -0.02 0.03 -0.04 2.98 3.13 1ifvA1 TYR 80 HD2 0.10 -0.01 0.00 -0.04 7.15 7.21 1ifvA1 TYR 80 HE2 0.01 -0.01 -0.08 -0.04 6.85 6.73 1ifvA1 ASN 81 H 0.03 0.65 0.37 -0.55 8.53 9.04 1ifvA1 ASN 81 HA -0.15 0.39 1.39 -0.75 4.76 5.64 1ifvA1 ASN 81 HB2 -0.01 -0.15 0.14 -0.04 2.88 2.82 1ifvA1 ASN 81 HB3 -0.06 0.08 0.08 -0.04 2.79 2.85 1ifvA1 ASN 81 HD21 0.03 0.01 -0.11 -0.04 7.03 6.92 1ifvA1 ASN 81 HD22 0.02 0.00 -0.09 -0.04 7.74 7.62 1ifvA1 TYR 82 H -0.31 0.55 0.44 -0.55 8.29 8.41 1ifvA1 TYR 82 HA -0.11 0.03 0.98 -0.75 4.56 4.70 1ifvA1 TYR 82 HB2 -0.10 0.11 0.15 -0.04 3.06 3.19 1ifvA1 TYR 82 HB3 -0.33 -0.01 -0.04 -0.04 2.98 2.57 1ifvA1 TYR 82 HD2 -0.53 0.03 -0.15 -0.04 7.15 6.45 1ifvA1 TYR 82 HE2 -0.47 -0.00 -0.11 -0.04 6.85 6.22 1ifvA1 SER 83 H 0.07 0.67 0.46 -0.55 8.46 9.11 1ifvA1 SER 83 HA -0.12 0.25 1.18 -0.75 4.49 5.04 1ifvA1 SER 83 HB2 -0.01 -0.06 0.04 -0.04 3.95 3.87 1ifvA1 SER 83 HB3 -0.05 0.10 -0.03 -0.04 3.93 3.90 1ifvA1 ILE 84 H -0.02 0.60 0.39 -0.55 8.25 8.67 1ifvA1 ILE 84 HA 0.12 0.24 0.92 -0.75 4.18 4.70 1ifvA1 ILE 84 HB 0.06 -0.08 0.28 -0.04 1.89 2.10 1ifvA1 ILE 84 HG12 0.06 0.02 -0.05 -0.04 1.49 1.48 1ifvA1 ILE 84 HG13 0.03 -0.03 -0.07 -0.04 1.21 1.09 1ifvA1 ILE 84 HG23 0.11 -0.01 -0.03 -0.04 0.93 0.96 1ifvA1 ILE 84 HD13 0.19 -0.00 -0.04 -0.04 0.88 0.98 1ifvA1 VAL 85 H 0.09 0.60 0.32 -0.55 8.24 8.71 1ifvA1 VAL 85 HA 0.02 0.23 0.99 -0.75 4.13 4.61 1ifvA1 VAL 85 HB 0.02 0.03 0.16 -0.04 2.12 2.28 1ifvA1 VAL 85 HG13 0.01 -0.00 -0.15 -0.04 0.97 0.79 1ifvA1 VAL 85 HG23 0.06 0.00 -0.15 -0.04 0.95 0.83 1ifvA1 GLY 86 H 0.07 0.17 0.16 -0.55 8.43 8.28 1ifvA1 GLY 86 HA2 0.02 0.16 0.40 -0.51 4.01 4.09 1ifvA1 GLY 86 HA3 0.05 0.09 0.45 -0.51 4.01 4.09 1ifvA1 GLY 87 H -0.02 0.18 0.12 -0.55 8.43 8.17 1ifvA1 GLY 87 HA2 -0.44 0.02 0.38 -0.51 4.01 3.46 1ifvA1 GLY 87 HA3 -0.33 0.18 0.94 -0.51 4.01 4.29 1ifvA1 THR 88 H -0.84 0.14 0.21 -0.55 8.28 7.24 1ifvA1 THR 88 HA -0.12 0.11 0.45 -0.75 4.39 4.07 1ifvA1 THR 88 HB -0.09 0.05 0.14 -0.04 4.32 4.38 1ifvA1 THR 88 HG23 -0.06 0.01 0.10 -0.04 1.22 1.22 1ifvA1 GLY 89 H -0.22 0.33 -0.37 -0.55 8.43 7.62 1ifvA1 GLY 89 HA2 -0.03 0.07 0.47 -0.51 4.01 4.01 1ifvA1 GLY 89 HA3 -0.03 -0.02 0.19 -0.51 4.01 3.63 1ifvA1 LEU 90 H -0.05 0.70 -0.32 -0.55 8.37 8.15 1ifvA1 LEU 90 HA 0.04 -0.00 0.64 -0.75 4.35 4.28 1ifvA1 LEU 90 HB2 0.03 -0.10 -0.12 -0.04 1.64 1.41 1ifvA1 LEU 90 HB3 -0.01 0.09 -0.03 -0.04 1.64 1.66 1ifvA1 LEU 90 HG 0.03 0.22 -0.34 -0.04 1.64 1.50 1ifvA1 LEU 90 HD13 0.05 -0.05 -0.16 -0.04 0.93 0.73 1ifvA1 LEU 90 HD23 0.02 -0.00 -0.36 -0.04 0.89 0.51 1ifvA1 ASP 91 H 0.04 0.08 0.07 -0.55 8.40 8.04 1ifvA1 ASP 91 HA 0.00 0.09 0.34 -0.75 4.63 4.31 1ifvA1 ASP 91 HB2 0.02 0.07 0.10 -0.04 2.71 2.86 1ifvA1 ASP 91 HB3 0.03 -0.02 0.03 -0.04 2.70 2.70 1ifvA1 GLU 92 H -0.00 0.10 0.19 -0.55 8.60 8.34 1ifvA1 GLU 92 HA 0.01 0.22 0.36 -0.75 4.29 4.13 1ifvA1 GLU 92 HB2 -0.00 -0.07 0.07 -0.04 2.09 2.05 1ifvA1 GLU 92 HB3 0.00 0.04 0.10 -0.04 1.99 2.10 1ifvA1 GLU 92 HG2 -0.00 -0.05 0.15 -0.04 2.34 2.40 1ifvA1 GLU 92 HG3 -0.00 -0.01 0.07 -0.04 2.34 2.36 1ifvA1 SER 93 H -0.00 -0.02 -0.30 -0.55 8.46 7.59 1ifvA1 SER 93 HA -0.00 0.15 0.55 -0.75 4.49 4.44 1ifvA1 SER 93 HB2 -0.04 0.01 0.15 -0.04 3.95 4.03 1ifvA1 SER 93 HB3 -0.03 -0.02 0.07 -0.04 3.93 3.91 1ifvA1 LEU 94 H 0.02 0.39 -0.40 -0.55 8.37 7.84 1ifvA1 LEU 94 HA 0.05 0.17 1.09 -0.75 4.35 4.90 1ifvA1 LEU 94 HB2 0.07 0.09 -0.09 -0.04 1.64 1.67 1ifvA1 LEU 94 HB3 0.11 0.07 -0.03 -0.04 1.64 1.75 1ifvA1 LEU 94 HG 0.04 -0.22 -0.24 -0.04 1.64 1.17 1ifvA1 LEU 94 HD13 0.17 -0.02 -0.07 -0.04 0.93 0.96 1ifvA1 LEU 94 HD23 0.07 0.01 -0.22 -0.04 0.89 0.71 1ifvA1 GLU 95 H 0.09 0.91 0.37 -0.55 8.60 9.43 1ifvA1 GLU 95 HA 0.03 0.10 0.65 -0.75 4.29 4.32 1ifvA1 GLU 95 HB2 0.09 0.03 0.10 -0.04 2.09 2.27 1ifvA1 GLU 95 HB3 0.01 -0.05 0.01 -0.04 1.99 1.92 1ifvA1 GLU 95 HG2 0.06 0.03 -0.22 -0.04 2.34 2.17 1ifvA1 GLU 95 HG3 0.05 0.00 -0.06 -0.04 2.34 2.30 1ifvA1 LYS 96 H 0.09 0.28 0.26 -0.55 8.42 8.50 1ifvA1 LYS 96 HA 0.02 0.15 0.38 -0.75 4.32 4.11 1ifvA1 LYS 96 HB2 -0.05 0.10 0.19 -0.04 1.87 2.07 1ifvA1 LYS 96 HB3 -0.05 0.22 0.03 -0.04 1.79 1.95 1ifvA1 LYS 96 HG2 -0.28 -0.04 -0.17 -0.04 1.46 0.92 1ifvA1 LYS 96 HG3 -0.20 -0.06 -0.35 -0.04 1.46 0.81 1ifvA1 LYS 96 HD2 -0.17 -0.03 -0.14 -0.04 1.69 1.31 1ifvA1 LYS 96 HD3 -0.15 0.04 -0.09 -0.04 1.68 1.44 1ifvA1 LYS 96 HE2 -0.55 0.01 -0.10 -0.04 2.99 2.32 1ifvA1 LYS 96 HE3 -0.82 -0.04 -0.14 -0.04 2.99 1.96 1ifvA1 ILE 97 H -0.03 0.45 0.36 -0.55 8.25 8.48 1ifvA1 ILE 97 HA -0.14 0.27 1.13 -0.75 4.18 4.69 1ifvA1 ILE 97 HB -0.08 -0.07 0.16 -0.04 1.89 1.86 1ifvA1 ILE 97 HG12 -0.09 0.01 -0.01 -0.04 1.49 1.36 1ifvA1 ILE 97 HG13 0.02 -0.06 -0.28 -0.04 1.21 0.86 1ifvA1 ILE 97 HG23 -0.83 0.01 -0.14 -0.04 0.93 -0.07 1ifvA1 ILE 97 HD13 0.08 -0.01 -0.01 -0.04 0.88 0.90 1ifvA1 THR 98 H -0.27 0.74 0.41 -0.55 8.28 8.61 1ifvA1 THR 98 HA -0.21 0.24 1.26 -0.75 4.39 4.92 1ifvA1 THR 98 HB -0.08 -0.06 0.11 -0.04 4.32 4.25 1ifvA1 THR 98 HG23 -0.11 0.01 -0.15 -0.04 1.22 0.93 1ifvA1 PHE 99 H -0.31 0.79 0.44 -0.55 8.34 8.71 1ifvA1 PHE 99 HA -0.25 0.24 1.07 -0.75 4.62 4.94 1ifvA1 PHE 99 HB2 -1.20 -0.03 0.20 -0.04 3.15 2.07 1ifvA1 PHE 99 HB3 -0.33 0.02 -0.04 -0.04 3.06 2.68 1ifvA1 PHE 99 HD2 -0.42 0.03 -0.14 -0.04 7.28 6.71 1ifvA1 PHE 99 HE2 -0.11 -0.01 -0.10 -0.04 7.38 7.12 1ifvA1 PHE 99 HZ -0.07 0.12 -0.09 -0.04 7.32 7.25 1ifvA1 GLU 100 H -0.06 0.77 0.37 -0.55 8.60 9.13 1ifvA1 GLU 100 HA -0.02 0.11 1.04 -0.75 4.29 4.66 1ifvA1 GLU 100 HB2 -0.03 -0.03 0.19 -0.04 2.09 2.18 1ifvA1 GLU 100 HB3 0.00 0.01 0.01 -0.04 1.99 1.97 1ifvA1 GLU 100 HG2 -0.05 0.01 -0.16 -0.04 2.34 2.10 1ifvA1 GLU 100 HG3 -0.09 0.00 -0.24 -0.04 2.34 1.97 1ifvA1 SER 101 H 0.09 0.53 0.32 -0.55 8.46 8.84 1ifvA1 SER 101 HA 0.09 0.35 1.18 -0.75 4.49 5.36 1ifvA1 SER 101 HB2 0.31 0.02 0.18 -0.04 3.95 4.43 1ifvA1 SER 101 HB3 0.23 -0.03 -0.04 -0.04 3.93 4.05 1ifvA1 LYS 102 H 0.10 0.56 0.37 -0.55 8.42 8.90 1ifvA1 LYS 102 HA 0.20 0.40 1.10 -0.75 4.32 5.27 1ifvA1 LYS 102 HB2 0.09 -0.05 -0.17 -0.04 1.87 1.70 1ifvA1 LYS 102 HB3 0.08 -0.07 0.14 -0.04 1.79 1.89 1ifvA1 LYS 102 HG2 0.12 0.06 -0.15 -0.04 1.46 1.44 1ifvA1 LYS 102 HG3 0.11 0.07 -0.02 -0.04 1.46 1.59 1ifvA1 LYS 102 HD2 0.05 -0.05 -0.06 -0.04 1.69 1.59 1ifvA1 LYS 102 HD3 0.06 -0.06 -0.06 -0.04 1.68 1.57 1ifvA1 LYS 102 HE2 0.04 -0.06 -0.04 -0.04 2.99 2.89 1ifvA1 LYS 102 HE3 0.07 0.06 -0.04 -0.04 2.99 3.03 1ifvA1 LEU 103 H 0.24 0.63 0.31 -0.55 8.37 9.00 1ifvA1 LEU 103 HA 0.11 0.13 1.03 -0.75 4.35 4.87 1ifvA1 LEU 103 HB2 0.02 -0.01 0.22 -0.04 1.64 1.83 1ifvA1 LEU 103 HB3 0.01 -0.02 0.04 -0.04 1.64 1.62 1ifvA1 LEU 103 HG 0.33 0.08 -0.07 -0.04 1.64 1.93 1ifvA1 LEU 103 HD13 0.19 -0.01 -0.09 -0.04 0.93 0.98 1ifvA1 LEU 103 HD23 0.27 0.00 -0.19 -0.04 0.89 0.93 1ifvA1 LEU 104 H 0.07 0.64 0.36 -0.55 8.37 8.90 1ifvA1 LEU 104 HA 0.08 0.09 0.65 -0.75 4.35 4.42 1ifvA1 LEU 104 HB2 0.04 0.03 0.11 -0.04 1.64 1.79 1ifvA1 LEU 104 HB3 0.04 0.03 0.09 -0.04 1.64 1.76 1ifvA1 LEU 104 HG 0.05 0.01 -0.04 -0.04 1.64 1.62 1ifvA1 LEU 104 HD13 0.03 -0.01 -0.02 -0.04 0.93 0.89 1ifvA1 LEU 104 HD23 0.05 0.01 -0.00 -0.04 0.89 0.91 1ifvA1 SER 105 H 0.05 0.10 0.15 -0.55 8.46 8.21 1ifvA1 SER 105 HA 0.00 0.21 0.75 -0.75 4.49 4.70 1ifvA1 SER 105 HB2 0.02 0.06 0.09 -0.04 3.95 4.08 1ifvA1 SER 105 HB3 0.04 -0.02 0.09 -0.04 3.93 3.99 1ifvA1 GLY 106 H 0.01 0.54 -0.24 -0.55 8.43 8.20 1ifvA1 GLY 106 HA2 0.02 0.18 0.73 -0.51 4.01 4.43 1ifvA1 GLY 106 HA3 0.03 0.10 -0.02 -0.51 4.01 3.61 1ifvA1 PRO 107 HA 0.01 -0.01 0.41 -0.51 4.44 4.35 1ifvA1 PRO 107 HB2 0.01 0.05 0.01 -0.04 2.28 2.32 1ifvA1 PRO 107 HB3 0.01 0.02 0.09 -0.04 2.02 2.10 1ifvA1 PRO 107 HG2 0.02 0.05 0.05 -0.04 2.03 2.11 1ifvA1 PRO 107 HG3 0.01 0.04 0.05 -0.04 2.03 2.10 1ifvA1 PRO 107 HD2 0.02 0.13 0.12 -0.04 3.68 3.92 1ifvA1 PRO 107 HD3 0.02 0.14 0.17 -0.04 3.65 3.94 1ifvA1 ASP 108 H 0.01 0.10 0.18 -0.55 8.40 8.15 1ifvA1 ASP 108 HA 0.01 0.01 0.35 -0.75 4.63 4.24 1ifvA1 ASP 108 HB2 0.01 0.29 -0.01 -0.04 2.71 2.96 1ifvA1 ASP 108 HB3 0.01 0.03 0.25 -0.04 2.70 2.94 1ifvA1 GLY 109 H 0.01 0.08 -0.01 -0.55 8.43 7.96 1ifvA1 GLY 109 HA2 0.01 -0.03 0.33 -0.51 4.01 3.81 1ifvA1 GLY 109 HA3 0.01 0.03 0.46 -0.51 4.01 3.99 1ifvA1 GLY 110 H 0.01 0.19 -0.78 -0.55 8.43 7.30 1ifvA1 GLY 110 HA2 0.01 0.13 0.08 -0.51 4.01 3.72 1ifvA1 GLY 110 HA3 0.02 0.14 0.26 -0.51 4.01 3.92 1ifvA1 SER 111 H 0.04 0.59 0.20 -0.55 8.46 8.75 1ifvA1 SER 111 HA 0.01 0.22 0.92 -0.75 4.49 4.89 1ifvA1 SER 111 HB2 0.08 -0.07 -0.05 -0.04 3.95 3.87 1ifvA1 SER 111 HB3 0.07 -0.07 -0.04 -0.04 3.93 3.86 1ifvA1 ILE 112 H 0.05 0.56 0.07 -0.55 8.25 8.38 1ifvA1 ILE 112 HA 0.07 0.13 0.59 -0.75 4.18 4.22 1ifvA1 ILE 112 HB 0.04 -0.05 -0.01 -0.04 1.89 1.83 1ifvA1 ILE 112 HG12 0.04 0.03 -0.02 -0.04 1.49 1.50 1ifvA1 ILE 112 HG13 0.03 -0.04 -0.64 -0.04 1.21 0.52 1ifvA1 ILE 112 HG23 0.01 -0.01 -0.23 -0.04 0.93 0.66 1ifvA1 ILE 112 HD13 0.02 0.00 -0.07 -0.04 0.88 0.79 1ifvA1 GLY 113 H 0.11 0.66 0.16 -0.55 8.43 8.81 1ifvA1 GLY 113 HA2 0.07 0.25 0.97 -0.51 4.01 4.79 1ifvA1 GLY 113 HA3 -0.04 0.01 0.35 -0.51 4.01 3.82 1ifvA1 LYS 114 H 0.04 0.83 0.45 -0.55 8.42 9.18 1ifvA1 LYS 114 HA -0.03 0.20 0.95 -0.75 4.32 4.68 1ifvA1 LYS 114 HB2 0.03 0.01 0.28 -0.04 1.87 2.15 1ifvA1 LYS 114 HB3 0.01 -0.01 0.05 -0.04 1.79 1.80 1ifvA1 LYS 114 HG2 -0.01 0.01 -0.01 -0.04 1.46 1.40 1ifvA1 LYS 114 HG3 0.02 0.02 -0.03 -0.04 1.46 1.42 1ifvA1 LYS 114 HD2 0.01 -0.02 -0.03 -0.04 1.69 1.62 1ifvA1 LYS 114 HD3 0.02 -0.00 -0.01 -0.04 1.68 1.66 1ifvA1 LYS 114 HE2 0.00 0.01 -0.05 -0.04 2.99 2.92 1ifvA1 LYS 114 HE3 -0.00 -0.00 -0.06 -0.04 2.99 2.89 1ifvA1 ILE 115 H -0.02 0.53 0.28 -0.55 8.25 8.48 1ifvA1 ILE 115 HA 0.04 0.35 1.13 -0.75 4.18 4.95 1ifvA1 ILE 115 HB 0.08 -0.05 0.09 -0.04 1.89 1.98 1ifvA1 ILE 115 HG12 -0.04 0.03 -0.15 -0.04 1.49 1.29 1ifvA1 ILE 115 HG13 -0.13 -0.05 -0.45 -0.04 1.21 0.54 1ifvA1 ILE 115 HG23 0.17 -0.01 -0.28 -0.04 0.93 0.77 1ifvA1 ILE 115 HD13 -0.32 -0.01 -0.10 -0.04 0.88 0.41 1ifvA1 LYS 116 H 0.01 0.73 0.38 -0.55 8.42 8.98 1ifvA1 LYS 116 HA -0.00 0.33 1.14 -0.75 4.32 5.04 1ifvA1 LYS 116 HB2 -0.02 -0.03 -0.01 -0.04 1.87 1.77 1ifvA1 LYS 116 HB3 -0.03 -0.03 0.19 -0.04 1.79 1.87 1ifvA1 LYS 116 HG2 -0.09 -0.03 -0.32 -0.04 1.46 0.99 1ifvA1 LYS 116 HG3 -0.06 0.07 -0.12 -0.04 1.46 1.32 1ifvA1 LYS 116 HD2 -0.05 -0.03 -0.09 -0.04 1.69 1.49 1ifvA1 LYS 116 HD3 -0.07 -0.02 -0.13 -0.04 1.68 1.42 1ifvA1 LYS 116 HE2 -0.05 0.00 -0.13 -0.04 2.99 2.77 1ifvA1 LYS 116 HE3 -0.03 0.00 -0.09 -0.04 2.99 2.84 1ifvA1 VAL 117 H -0.03 0.55 0.37 -0.55 8.24 8.59 1ifvA1 VAL 117 HA -0.60 0.33 1.13 -0.75 4.13 4.23 1ifvA1 VAL 117 HB -0.46 -0.02 -0.02 -0.04 2.12 1.58 1ifvA1 VAL 117 HG13 0.13 -0.00 0.09 -0.04 0.97 1.15 1ifvA1 VAL 117 HG23 -1.14 -0.01 -0.15 -0.04 0.95 -0.40 1ifvA1 LYS 118 H -0.44 0.80 0.40 -0.55 8.42 8.62 1ifvA1 LYS 118 HA -0.11 0.28 0.93 -0.75 4.32 4.67 1ifvA1 LYS 118 HB2 -0.13 -0.04 0.13 -0.04 1.87 1.79 1ifvA1 LYS 118 HB3 -0.22 0.02 -0.15 -0.04 1.79 1.40 1ifvA1 LYS 118 HG2 -0.13 0.01 -0.15 -0.04 1.46 1.15 1ifvA1 LYS 118 HG3 -0.13 -0.01 -0.26 -0.04 1.46 1.02 1ifvA1 LYS 118 HD2 -0.08 -0.00 -0.15 -0.04 1.69 1.42 1ifvA1 LYS 118 HD3 -0.11 0.03 -0.14 -0.04 1.68 1.41 1ifvA1 LYS 118 HE2 -0.01 -0.01 -0.10 -0.04 2.99 2.82 1ifvA1 LYS 118 HE3 0.02 0.00 -0.10 -0.04 2.99 2.87 1ifvA1 PHE 119 H 0.22 0.70 0.29 -0.55 8.34 9.00 1ifvA1 PHE 119 HA -0.00 0.14 0.95 -0.75 4.62 4.95 1ifvA1 PHE 119 HB2 0.05 -0.04 0.22 -0.04 3.15 3.34 1ifvA1 PHE 119 HB3 -0.05 -0.00 -0.02 -0.04 3.06 2.94 1ifvA1 PHE 119 HD2 0.12 0.15 -0.02 -0.04 7.28 7.49 1ifvA1 PHE 119 HE2 0.08 0.01 -0.06 -0.04 7.38 7.37 1ifvA1 PHE 119 HZ -0.04 0.08 0.03 -0.04 7.32 7.35 1ifvA1 HIS 120 H 0.23 0.69 0.37 -0.55 8.41 9.15 1ifvA1 HIS 120 HA 0.12 0.30 0.97 -0.75 4.63 5.26 1ifvA1 HIS 120 HB2 0.02 -0.08 0.32 -0.04 3.26 3.48 1ifvA1 HIS 120 HB3 0.04 0.07 0.10 -0.04 3.20 3.37 1ifvA1 HIS 120 HD2 -0.07 0.06 -0.23 -0.04 6.97 6.70 1ifvA1 HIS 120 HE1 -0.02 -0.01 -0.09 -0.04 7.75 7.58 1ifvA1 THR 121 H 0.19 0.61 0.19 -0.55 8.28 8.72 1ifvA1 THR 121 HA 0.06 0.01 0.77 -0.75 4.39 4.47 1ifvA1 THR 121 HB -0.00 -0.19 0.06 -0.04 4.32 4.15 1ifvA1 THR 121 HG23 -0.28 -0.04 -0.16 -0.04 1.22 0.70 1ifvA1 LYS 122 H 0.03 0.49 0.37 -0.55 8.42 8.76 1ifvA1 LYS 122 HA 0.05 0.09 0.56 -0.75 4.32 4.27 1ifvA1 LYS 122 HB2 0.02 -0.08 0.14 -0.04 1.87 1.91 1ifvA1 LYS 122 HB3 0.02 -0.05 0.07 -0.04 1.79 1.79 1ifvA1 LYS 122 HG2 0.04 -0.02 -0.18 -0.04 1.46 1.26 1ifvA1 LYS 122 HG3 0.03 0.13 -0.39 -0.04 1.46 1.19 1ifvA1 LYS 122 HD2 0.01 -0.06 0.00 -0.04 1.69 1.60 1ifvA1 LYS 122 HD3 0.02 -0.06 -0.03 -0.04 1.68 1.57 1ifvA1 LYS 122 HE2 0.02 -0.04 -0.12 -0.04 2.99 2.81 1ifvA1 LYS 122 HE3 0.02 0.10 -0.24 -0.04 2.99 2.83 1ifvA1 GLY 123 H 0.03 -0.00 0.02 -0.55 8.43 7.93 1ifvA1 GLY 123 HA2 0.04 0.27 0.89 -0.51 4.01 4.70 1ifvA1 GLY 123 HA3 0.03 -0.14 0.36 -0.51 4.01 3.76 1ifvA1 ASP 124 H 0.05 0.06 0.15 -0.55 8.40 8.11 1ifvA1 ASP 124 HA 0.17 0.34 0.84 -0.75 4.63 5.23 1ifvA1 ASP 124 HB2 0.05 -0.05 0.07 -0.04 2.71 2.74 1ifvA1 ASP 124 HB3 0.08 -0.01 0.09 -0.04 2.70 2.83 1ifvA1 VAL 125 H 0.03 0.02 -0.04 -0.55 8.24 7.69 1ifvA1 VAL 125 HA 0.06 0.25 0.95 -0.75 4.13 4.64 1ifvA1 VAL 125 HB 0.01 0.01 -0.03 -0.04 2.12 2.06 1ifvA1 VAL 125 HG13 -0.04 -0.02 -0.09 -0.04 0.97 0.78 1ifvA1 VAL 125 HG23 -0.02 0.01 -0.03 -0.04 0.95 0.87 1ifvA1 LEU 126 H -0.17 0.25 0.09 -0.55 8.37 7.99 1ifvA1 LEU 126 HA -0.37 0.14 0.79 -0.75 4.35 4.17 1ifvA1 LEU 126 HB2 -1.31 0.09 -0.09 -0.04 1.64 0.29 1ifvA1 LEU 126 HB3 -0.49 -0.00 0.06 -0.04 1.64 1.17 1ifvA1 LEU 126 HG -0.46 0.11 -0.31 -0.04 1.64 0.94 1ifvA1 LEU 126 HD13 -0.53 -0.03 -0.04 -0.04 0.93 0.29 1ifvA1 LEU 126 HD23 -0.57 0.00 -0.05 -0.04 0.89 0.23 1ifvA1 SER 127 H -0.19 0.14 0.05 -0.55 8.46 7.92 1ifvA1 SER 127 HA -0.11 0.11 0.47 -0.75 4.49 4.21 1ifvA1 SER 127 HB2 -0.09 0.12 0.10 -0.04 3.95 4.04 1ifvA1 SER 127 HB3 -0.11 -0.06 0.11 -0.04 3.93 3.83 1ifvA1 ASP 128 H -0.10 0.19 0.21 -0.55 8.40 8.16 1ifvA1 ASP 128 HA -0.17 0.16 0.48 -0.75 4.63 4.35 1ifvA1 ASP 128 HB2 -0.07 -0.05 0.17 -0.04 2.71 2.73 1ifvA1 ASP 128 HB3 -0.08 0.05 0.03 -0.04 2.70 2.66 1ifvA1 ALA 129 H -0.07 0.11 -0.00 -0.55 8.40 7.89 1ifvA1 ALA 129 HA -0.05 0.12 0.37 -0.75 4.34 4.02 1ifvA1 ALA 129 HB3 -0.04 0.03 0.06 -0.04 1.41 1.43 1ifvA1 VAL 130 H -0.10 -0.00 -0.42 -0.55 8.24 7.17 1ifvA1 VAL 130 HA -0.03 0.08 0.39 -0.75 4.13 3.81 1ifvA1 VAL 130 HB -0.16 0.07 0.07 -0.04 2.12 2.06 1ifvA1 VAL 130 HG13 -0.03 0.02 -0.10 -0.04 0.97 0.82 1ifvA1 VAL 130 HG23 -0.05 -0.01 0.01 -0.04 0.95 0.86 1ifvA1 ARG 131 H -0.26 0.47 -0.21 -0.55 8.46 7.90 1ifvA1 ARG 131 HA -0.64 0.03 0.36 -0.75 4.34 3.33 1ifvA1 ARG 131 HB2 -0.59 0.05 0.06 -0.04 1.90 1.37 1ifvA1 ARG 131 HB3 -0.35 0.06 0.14 -0.04 1.80 1.61 1ifvA1 ARG 131 HG2 -0.42 -0.05 -0.05 -0.04 1.67 1.11 1ifvA1 ARG 131 HG3 -0.91 0.01 -0.04 -0.04 1.67 0.69 1ifvA1 ARG 131 HD2 -0.41 -0.01 -0.16 -0.04 3.22 2.60 1ifvA1 ARG 131 HD3 -1.18 0.01 -0.07 -0.04 3.22 1.93 1ifvA1 GLU 132 H -0.12 0.64 -0.06 -0.55 8.60 8.50 1ifvA1 GLU 132 HA -0.03 0.04 0.46 -0.75 4.29 4.00 1ifvA1 GLU 132 HB2 -0.05 0.05 0.12 -0.04 2.09 2.17 1ifvA1 GLU 132 HB3 -0.02 -0.01 -0.02 -0.04 1.99 1.89 1ifvA1 GLU 132 HG2 -0.10 0.05 0.02 -0.04 2.34 2.27 1ifvA1 GLU 132 HG3 -0.05 -0.02 -0.01 -0.04 2.34 2.22 1ifvA1 GLU 133 H 0.00 0.57 -0.11 -0.55 8.60 8.51 1ifvA1 GLU 133 HA 0.04 0.04 0.45 -0.75 4.29 4.06 1ifvA1 GLU 133 HB2 0.03 0.09 0.16 -0.04 2.09 2.34 1ifvA1 GLU 133 HB3 0.05 -0.01 -0.07 -0.04 1.99 1.93 1ifvA1 GLU 133 HG2 0.02 -0.02 0.03 -0.04 2.34 2.33 1ifvA1 GLU 133 HG3 0.01 0.04 0.07 -0.04 2.34 2.41 1ifvA1 ALA 134 H 0.14 0.50 -0.10 -0.55 8.40 8.39 1ifvA1 ALA 134 HA 0.17 0.04 0.50 -0.75 4.34 4.30 1ifvA1 ALA 134 HB3 0.32 0.02 0.08 -0.04 1.41 1.79 1ifvA1 LYS 135 H 0.20 0.50 -0.20 -0.55 8.42 8.36 1ifvA1 LYS 135 HA 0.27 0.01 0.39 -0.75 4.32 4.24 1ifvA1 LYS 135 HB2 0.09 0.10 0.13 -0.04 1.87 2.16 1ifvA1 LYS 135 HB3 0.13 -0.04 -0.05 -0.04 1.79 1.78 1ifvA1 LYS 135 HG2 0.19 -0.06 0.00 -0.04 1.46 1.56 1ifvA1 LYS 135 HG3 0.24 0.23 0.08 -0.04 1.46 1.97 1ifvA1 LYS 135 HD2 -0.06 -0.03 -0.05 -0.04 1.69 1.51 1ifvA1 LYS 135 HD3 -0.06 -0.02 -0.08 -0.04 1.68 1.49 1ifvA1 LYS 135 HE2 0.08 0.00 -0.06 -0.04 2.99 2.97 1ifvA1 LYS 135 HE3 0.12 -0.01 -0.08 -0.04 2.99 2.98 1ifvA1 ALA 136 H 0.10 0.53 -0.18 -0.55 8.40 8.31 1ifvA1 ALA 136 HA 0.08 0.02 0.46 -0.75 4.34 4.14 1ifvA1 ALA 136 HB3 0.05 0.04 0.10 -0.04 1.41 1.56 1ifvA1 ARG 137 H 0.10 0.56 -0.13 -0.55 8.46 8.43 1ifvA1 ARG 137 HA 0.04 0.01 0.39 -0.75 4.34 4.03 1ifvA1 ARG 137 HB2 0.08 0.08 0.12 -0.04 1.90 2.14 1ifvA1 ARG 137 HB3 0.11 0.07 0.13 -0.04 1.80 2.07 1ifvA1 ARG 137 HG2 0.06 -0.02 -0.13 -0.04 1.67 1.54 1ifvA1 ARG 137 HG3 0.05 -0.04 -0.00 -0.04 1.67 1.64 1ifvA1 ARG 137 HD2 0.06 -0.00 -0.04 -0.04 3.22 3.20 1ifvA1 ARG 137 HD3 0.09 0.03 -0.04 -0.04 3.22 3.26 1ifvA1 GLY 138 H 0.13 0.58 -0.19 -0.55 8.43 8.40 1ifvA1 GLY 138 HA2 -0.31 0.02 0.33 -0.51 4.01 3.54 1ifvA1 GLY 138 HA3 -0.44 0.06 0.25 -0.51 4.01 3.36 1ifvA1 THR 139 H 0.09 0.57 -0.21 -0.55 8.28 8.18 1ifvA1 THR 139 HA 0.03 0.00 0.50 -0.75 4.39 4.17 1ifvA1 THR 139 HB 0.07 0.12 0.17 -0.04 4.32 4.64 1ifvA1 THR 139 HG23 -0.10 -0.02 -0.07 -0.04 1.22 0.98 1ifvA1 GLY 140 H 0.04 0.65 -0.18 -0.55 8.43 8.38 1ifvA1 GLY 140 HA2 0.02 -0.01 0.35 -0.51 4.01 3.87 1ifvA1 GLY 140 HA3 0.02 0.09 0.27 -0.51 4.01 3.88 1ifvA1 LEU 141 H 0.01 0.40 -0.30 -0.55 8.37 7.93 1ifvA1 LEU 141 HA -0.03 0.04 0.45 -0.75 4.35 4.06 1ifvA1 LEU 141 HB2 -0.00 0.14 0.05 -0.04 1.64 1.79 1ifvA1 LEU 141 HB3 -0.02 -0.03 -0.04 -0.04 1.64 1.50 1ifvA1 LEU 141 HG -0.00 0.19 0.01 -0.04 1.64 1.81 1ifvA1 LEU 141 HD13 0.03 -0.02 -0.08 -0.04 0.93 0.82 1ifvA1 LEU 141 HD23 -0.03 -0.02 -0.07 -0.04 0.89 0.74 1ifvA1 PHE 142 H 0.14 0.37 -0.21 -0.55 8.34 8.09 1ifvA1 PHE 142 HA -0.01 0.04 0.41 -0.75 4.62 4.31 1ifvA1 PHE 142 HB2 0.01 0.03 0.08 -0.04 3.15 3.23 1ifvA1 PHE 142 HB3 -0.09 0.16 0.18 -0.04 3.06 3.27 1ifvA1 PHE 142 HD2 -0.07 0.03 -0.09 -0.04 7.28 7.11 1ifvA1 PHE 142 HE2 0.05 0.01 -0.10 -0.04 7.38 7.30 1ifvA1 PHE 142 HZ 0.08 -0.00 -0.08 -0.04 7.32 7.27 1ifvA1 LYS 143 H 0.07 0.61 -0.10 -0.55 8.42 8.44 1ifvA1 LYS 143 HA -0.17 -0.03 0.38 -0.75 4.32 3.75 1ifvA1 LYS 143 HB2 -0.00 0.13 0.11 -0.04 1.87 2.07 1ifvA1 LYS 143 HB3 -0.02 -0.03 -0.02 -0.04 1.79 1.67 1ifvA1 LYS 143 HG2 0.06 0.14 0.04 -0.04 1.46 1.67 1ifvA1 LYS 143 HG3 0.02 -0.03 -0.04 -0.04 1.46 1.38 1ifvA1 LYS 143 HD2 0.03 -0.01 0.00 -0.04 1.69 1.67 1ifvA1 LYS 143 HD3 0.04 -0.06 -0.01 -0.04 1.68 1.60 1ifvA1 LYS 143 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.92 1ifvA1 LYS 143 HE3 0.05 -0.00 -0.02 -0.04 2.99 2.97 1ifvA1 ALA 144 H -0.06 0.52 -0.27 -0.55 8.40 8.05 1ifvA1 ALA 144 HA -0.05 0.02 0.33 -0.75 4.34 3.89 1ifvA1 ALA 144 HB3 -0.06 0.03 0.03 -0.04 1.41 1.36 1ifvA1 VAL 145 H -0.15 0.46 -0.30 -0.55 8.24 7.71 1ifvA1 VAL 145 HA -0.15 0.04 0.45 -0.75 4.13 3.72 1ifvA1 VAL 145 HB -0.21 0.12 0.10 -0.04 2.12 2.09 1ifvA1 VAL 145 HG13 -0.16 -0.02 -0.28 -0.04 0.97 0.47 1ifvA1 VAL 145 HG23 -0.15 0.02 -0.02 -0.04 0.95 0.76 1ifvA1 GLU 146 H -0.37 0.66 -0.01 -0.55 8.60 8.34 1ifvA1 GLU 146 HA -0.19 0.00 0.40 -0.75 4.29 3.74 1ifvA1 GLU 146 HB2 -0.72 0.02 0.05 -0.04 2.09 1.40 1ifvA1 GLU 146 HB3 -0.35 0.03 0.11 -0.04 1.99 1.74 1ifvA1 GLU 146 HG2 -0.10 -0.05 -0.11 -0.04 2.34 2.03 1ifvA1 GLU 146 HG3 -0.13 -0.06 -0.02 -0.04 2.34 2.08 1ifvA1 GLY 147 H -0.11 0.86 -0.05 -0.55 8.43 8.58 1ifvA1 GLY 147 HA2 -0.04 -0.06 0.39 -0.51 4.01 3.79 1ifvA1 GLY 147 HA3 -0.04 0.10 0.27 -0.51 4.01 3.83 1ifvA1 TYR 148 H 0.04 0.39 -0.43 -0.55 8.29 7.74 1ifvA1 TYR 148 HA -0.09 0.02 0.38 -0.75 4.56 4.11 1ifvA1 TYR 148 HB2 -0.14 0.09 0.09 -0.04 3.06 3.07 1ifvA1 TYR 148 HB3 -0.19 0.09 0.12 -0.04 2.98 2.96 1ifvA1 TYR 148 HD2 -0.28 0.01 -0.14 -0.04 7.15 6.70 1ifvA1 TYR 148 HE2 -0.43 -0.02 -0.07 -0.04 6.85 6.28 1ifvA1 VAL 149 H 0.01 0.49 -0.12 -0.55 8.24 8.06 1ifvA1 VAL 149 HA -0.07 0.10 0.35 -0.75 4.13 3.75 1ifvA1 VAL 149 HB -0.02 0.04 0.10 -0.04 2.12 2.20 1ifvA1 VAL 149 HG13 0.09 -0.02 -0.16 -0.04 0.97 0.84 1ifvA1 VAL 149 HG23 0.01 0.01 0.00 -0.04 0.95 0.93 1ifvA1 LEU 150 H -0.05 0.46 -0.28 -0.55 8.37 7.94 1ifvA1 LEU 150 HA -0.03 -0.02 0.36 -0.75 4.35 3.91 1ifvA1 LEU 150 HB2 -0.04 0.09 0.16 -0.04 1.64 1.81 1ifvA1 LEU 150 HB3 -0.03 -0.04 -0.04 -0.04 1.64 1.50 1ifvA1 LEU 150 HG -0.03 0.13 -0.01 -0.04 1.64 1.69 1ifvA1 LEU 150 HD13 -0.01 -0.03 -0.03 -0.04 0.93 0.82 1ifvA1 LEU 150 HD23 -0.01 -0.05 -0.05 -0.04 0.89 0.74 1ifvA1 ALA 151 H -0.08 0.50 -0.03 -0.55 8.40 8.25 1ifvA1 ALA 151 HA -0.07 -0.05 0.33 -0.75 4.34 3.79 1ifvA1 ALA 151 HB3 -0.10 -0.01 0.10 -0.04 1.41 1.35 1ifvA1 ASN 152 H -0.19 0.29 -0.85 -0.55 8.53 7.24 1ifvA1 ASN 152 HA -0.12 0.12 0.87 -0.75 4.76 4.88 1ifvA1 ASN 152 HB2 -0.49 0.07 0.01 -0.04 2.88 2.43 1ifvA1 ASN 152 HB3 -0.16 -0.10 -0.11 -0.04 2.79 2.39 1ifvA1 ASN 152 HD21 -0.60 -0.07 -0.11 -0.04 7.03 6.20 1ifvA1 ASN 152 HD22 -1.52 0.17 -0.07 -0.04 7.74 6.28 1ifvA1 PRO 153 HA 0.00 0.04 0.35 -0.51 4.44 4.32 1ifvA1 PRO 153 HB2 -0.01 -0.20 0.16 -0.04 2.28 2.19 1ifvA1 PRO 153 HB3 -0.01 -0.03 0.10 -0.04 2.02 2.04 1ifvA1 PRO 153 HG2 -0.02 -0.03 0.06 -0.04 2.03 1.99 1ifvA1 PRO 153 HG3 -0.02 0.06 0.08 -0.04 2.03 2.10 1ifvA1 PRO 153 HD2 -0.04 0.05 0.05 -0.04 3.68 3.69 1ifvA1 PRO 153 HD3 -0.05 0.29 -0.31 -0.04 3.65 3.54 1ifvA1 ASN 154 H -0.01 0.09 -0.04 -0.55 8.53 8.03 1ifvA1 ASN 154 HA -0.03 0.13 0.88 -0.75 4.76 4.99 1ifvA1 ASN 154 HB2 -0.02 -0.03 0.15 -0.04 2.88 2.94 1ifvA1 ASN 154 HB3 -0.04 0.02 0.03 -0.04 2.79 2.75 1ifvA1 ASN 154 HD21 -0.01 -0.01 -0.01 -0.04 7.03 6.95 1ifvA1 ASN 154 HD22 -0.01 -0.00 0.02 -0.04 7.74 7.71 1ifvA1 TYR 155 H -0.11 0.21 0.07 -0.55 8.29 7.90 1ifvA1 TYR 155 HA -0.01 0.21 0.66 -0.75 4.56 4.67 1ifvA1 TYR 155 HB2 0.06 -0.02 0.00 -0.04 3.06 3.06 1ifvA1 TYR 155 HB3 -0.06 0.28 -0.12 -0.04 2.98 3.03 1ifvA1 TYR 155 HD2 0.06 0.14 0.02 -0.04 7.15 7.32 1ifvA1 TYR 155 HE2 0.03 -0.02 -0.00 -0.04 6.85 6.82