============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. PHE 7 1.000 -9.155 -4.026 5.437 -99.200 -91.000 HIS 12 0.900 -3.332 -13.128 4.440 -99.200 -91.000 TYR 14 0.840 -4.351 -8.931 0.301 -99.200 -91.000 PHE 65 1.000 -1.844 5.942 3.853 -99.200 -91.000 TYR 70 0.840 -6.125 -0.573 8.919 -99.200 -91.000 TYR 72 0.840 3.235 6.158 11.944 -99.200 -91.000 HIS 73 0.900 0.259 -1.689 15.338 -99.200 -91.000 PHE 90 1.000 1.317 6.646 0.506 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ilyA19 ARG 22 HA 0.02 0.01 0.12 -0.75 4.34 3.73 1ilyA19 ARG 22 HB2 0.03 -0.04 0.08 -0.04 1.90 1.93 1ilyA19 ARG 22 HB3 0.02 0.02 0.01 -0.04 1.80 1.81 1ilyA19 ARG 22 HG2 0.02 -0.08 -0.43 -0.04 1.67 1.13 1ilyA19 ARG 22 HG3 0.03 0.02 -0.14 -0.04 1.67 1.53 1ilyA19 ARG 22 HD2 0.02 0.00 -0.05 -0.04 3.22 3.15 1ilyA19 ARG 22 HD3 0.01 0.07 -0.11 -0.04 3.22 3.15 1ilyA19 LEU 23 H 0.03 0.25 0.14 -0.55 8.37 8.25 1ilyA19 LEU 23 HA 0.01 -0.20 1.27 -0.75 4.35 4.67 1ilyA19 LEU 23 HB2 0.03 0.02 0.10 -0.04 1.64 1.76 1ilyA19 LEU 23 HB3 0.01 0.18 0.01 -0.04 1.64 1.80 1ilyA19 LEU 23 HG 0.01 -0.03 -0.47 -0.04 1.64 1.12 1ilyA19 LEU 23 HD13 0.02 0.01 -0.04 -0.04 0.93 0.89 1ilyA19 LEU 23 HD23 0.01 -0.00 -0.12 -0.04 0.89 0.73 1ilyA19 ARG 24 H 0.00 0.35 0.18 -0.55 8.46 8.44 1ilyA19 ARG 24 HA 0.03 -0.13 1.11 -0.75 4.34 4.60 1ilyA19 ARG 24 HB2 -0.00 0.00 0.01 -0.04 1.90 1.87 1ilyA19 ARG 24 HB3 -0.02 -0.06 0.05 -0.04 1.80 1.73 1ilyA19 ARG 24 HG2 -0.05 -0.08 -0.14 -0.04 1.67 1.36 1ilyA19 ARG 24 HG3 -0.05 0.36 0.01 -0.04 1.67 1.96 1ilyA19 ARG 24 HD2 -0.02 0.02 -0.09 -0.04 3.22 3.08 1ilyA19 ARG 24 HD3 -0.01 -0.04 -0.04 -0.04 3.22 3.09 1ilyA19 LEU 25 H 0.03 0.21 0.10 -0.55 8.37 8.16 1ilyA19 LEU 25 HA -0.07 0.12 0.75 -0.75 4.35 4.40 1ilyA19 LEU 25 HB2 -0.09 -0.01 -0.11 -0.04 1.64 1.39 1ilyA19 LEU 25 HB3 0.08 -0.06 -0.13 -0.04 1.64 1.50 1ilyA19 LEU 25 HG -0.17 0.03 -0.13 -0.04 1.64 1.32 1ilyA19 LEU 25 HD13 -1.20 -0.01 -0.19 -0.04 0.93 -0.50 1ilyA19 LEU 25 HD23 -0.07 -0.02 -0.36 -0.04 0.89 0.40 1ilyA19 SER 26 H -0.10 0.37 0.22 -0.55 8.46 8.41 1ilyA19 SER 26 HA -0.31 0.13 0.81 -0.75 4.49 4.36 1ilyA19 SER 26 HB2 -0.09 -0.08 0.13 -0.04 3.95 3.86 1ilyA19 SER 26 HB3 -0.15 0.06 0.12 -0.04 3.93 3.92 1ilyA19 VAL 27 H -0.25 0.22 0.16 -0.55 8.24 7.83 1ilyA19 VAL 27 HA 0.07 0.23 1.11 -0.75 4.13 4.79 1ilyA19 VAL 27 HB 0.09 -0.00 -0.10 -0.04 2.12 2.07 1ilyA19 VAL 27 HG13 0.16 -0.03 -0.16 -0.04 0.97 0.91 1ilyA19 VAL 27 HG23 0.14 -0.02 -0.17 -0.04 0.95 0.86 1ilyA19 PHE 28 H 0.26 0.63 0.26 -0.55 8.34 8.93 1ilyA19 PHE 28 HA 0.11 0.22 1.04 -0.75 4.62 5.24 1ilyA19 PHE 28 HB2 0.01 0.09 -0.01 -0.04 3.15 3.20 1ilyA19 PHE 28 HB3 0.08 -0.10 -0.00 -0.04 3.06 3.00 1ilyA19 PHE 28 HD2 -0.09 0.01 -0.10 -0.04 7.28 7.06 1ilyA19 PHE 28 HE2 -0.03 0.03 -0.01 -0.04 7.38 7.33 1ilyA19 PHE 28 HZ 0.03 0.02 -0.01 -0.04 7.32 7.32 1ilyA19 ARG 29 H -0.12 0.34 0.10 -0.55 8.46 8.23 1ilyA19 ARG 29 HA 0.12 0.24 0.88 -0.75 4.34 4.82 1ilyA19 ARG 29 HB2 0.00 -0.03 0.03 -0.04 1.90 1.86 1ilyA19 ARG 29 HB3 -0.04 0.04 -0.05 -0.04 1.80 1.71 1ilyA19 ARG 29 HG2 0.14 0.09 0.17 -0.04 1.67 2.03 1ilyA19 ARG 29 HG3 0.12 -0.16 -0.12 -0.04 1.67 1.47 1ilyA19 ARG 29 HD2 0.04 -0.05 -0.06 -0.04 3.22 3.11 1ilyA19 ARG 29 HD3 0.08 0.22 -0.07 -0.04 3.22 3.41 1ilyA19 SER 30 H 0.07 0.11 0.11 -0.55 8.46 8.20 1ilyA19 SER 30 HA -0.12 0.24 0.73 -0.75 4.49 4.59 1ilyA19 SER 30 HB2 -0.01 -0.12 0.13 -0.04 3.95 3.91 1ilyA19 SER 30 HB3 -0.06 0.06 -0.00 -0.04 3.93 3.89 1ilyA19 LEU 31 H 0.02 -0.15 0.07 -0.55 8.37 7.76 1ilyA19 LEU 31 HA -0.04 0.13 0.39 -0.75 4.35 4.08 1ilyA19 LEU 31 HB2 -0.04 0.33 0.09 -0.04 1.64 1.98 1ilyA19 LEU 31 HB3 -0.04 -0.15 -0.02 -0.04 1.64 1.39 1ilyA19 LEU 31 HG -0.01 -0.01 0.03 -0.04 1.64 1.60 1ilyA19 LEU 31 HD13 -0.03 0.01 0.02 -0.04 0.93 0.90 1ilyA19 LEU 31 HD23 0.00 0.01 -0.17 -0.04 0.89 0.69 1ilyA19 LYS 32 H 0.03 0.11 0.17 -0.55 8.42 8.18 1ilyA19 LYS 32 HA 0.08 0.25 0.93 -0.75 4.32 4.83 1ilyA19 LYS 32 HB2 0.06 -0.02 0.04 -0.04 1.87 1.92 1ilyA19 LYS 32 HB3 0.19 0.03 0.07 -0.04 1.79 2.04 1ilyA19 LYS 32 HG2 0.07 0.06 0.14 -0.04 1.46 1.69 1ilyA19 LYS 32 HG3 0.04 0.02 -0.01 -0.04 1.46 1.48 1ilyA19 LYS 32 HD2 0.04 -0.01 0.00 -0.04 1.69 1.69 1ilyA19 LYS 32 HD3 0.07 0.02 0.04 -0.04 1.68 1.77 1ilyA19 LYS 32 HE2 0.03 -0.01 0.02 -0.04 2.99 2.99 1ilyA19 LYS 32 HE3 0.02 -0.00 -0.00 -0.04 2.99 2.97 1ilyA19 HIS 33 H 0.19 -0.23 0.14 -0.55 8.41 7.96 1ilyA19 HIS 33 HA 0.13 0.25 0.94 -0.75 4.63 5.19 1ilyA19 HIS 33 HB2 0.13 -0.13 0.11 -0.04 3.26 3.33 1ilyA19 HIS 33 HB3 0.40 0.07 -0.01 -0.04 3.20 3.62 1ilyA19 HIS 33 HD2 0.14 0.04 -0.03 -0.04 6.97 7.07 1ilyA19 HIS 33 HE1 0.06 0.08 -0.05 -0.04 7.75 7.79 1ilyA19 ILE 34 H 0.15 0.15 0.18 -0.55 8.25 8.17 1ilyA19 ILE 34 HA 0.23 0.34 0.96 -0.75 4.18 4.96 1ilyA19 ILE 34 HB 0.08 0.08 -0.12 -0.04 1.89 1.90 1ilyA19 ILE 34 HG12 0.05 -0.05 -0.07 -0.04 1.49 1.39 1ilyA19 ILE 34 HG13 0.04 0.01 -0.29 -0.04 1.21 0.93 1ilyA19 ILE 34 HG23 -0.03 -0.04 0.10 -0.04 0.93 0.93 1ilyA19 ILE 34 HD13 0.13 0.02 -0.11 -0.04 0.88 0.89 1ilyA19 TYR 35 H 0.34 0.78 0.32 -0.55 8.29 9.18 1ilyA19 TYR 35 HA 0.06 0.27 1.07 -0.75 4.56 5.20 1ilyA19 TYR 35 HB2 0.17 -0.02 0.10 -0.04 3.06 3.27 1ilyA19 TYR 35 HB3 0.06 0.09 -0.07 -0.04 2.98 3.02 1ilyA19 TYR 35 HD2 0.09 -0.06 -0.37 -0.04 7.15 6.77 1ilyA19 TYR 35 HE2 0.03 -0.01 -0.05 -0.04 6.85 6.78 1ilyA19 ALA 36 H 0.04 0.60 0.31 -0.55 8.40 8.80 1ilyA19 ALA 36 HA 0.06 0.26 1.17 -0.75 4.34 5.08 1ilyA19 ALA 36 HB3 0.03 -0.02 0.01 -0.04 1.41 1.39 1ilyA19 GLN 37 H 0.00 0.87 0.42 -0.55 8.47 9.22 1ilyA19 GLN 37 HA 0.01 0.20 1.12 -0.75 4.36 4.92 1ilyA19 GLN 37 HB2 -0.00 -0.04 -0.02 -0.04 2.15 2.06 1ilyA19 GLN 37 HB3 -0.04 -0.01 0.14 -0.04 2.02 2.07 1ilyA19 GLN 37 HG2 -0.03 -0.03 -0.15 -0.04 2.40 2.15 1ilyA19 GLN 37 HG3 -0.00 0.11 -0.03 -0.04 2.39 2.43 1ilyA19 GLN 37 HE21 0.05 -0.02 -0.12 -0.04 6.97 6.83 1ilyA19 GLN 37 HE22 0.02 -0.01 -0.11 -0.04 7.69 7.55 1ilyA19 ILE 38 H -0.01 0.78 0.32 -0.55 8.25 8.80 1ilyA19 ILE 38 HA -0.04 0.10 0.88 -0.75 4.18 4.37 1ilyA19 ILE 38 HB -0.00 -0.11 0.26 -0.04 1.89 2.00 1ilyA19 ILE 38 HG12 -0.02 0.00 -0.07 -0.04 1.49 1.36 1ilyA19 ILE 38 HG13 -0.00 0.01 0.01 -0.04 1.21 1.19 1ilyA19 ILE 38 HG23 -0.01 0.01 -0.12 -0.04 0.93 0.77 1ilyA19 ILE 38 HD13 -0.05 -0.01 -0.18 -0.04 0.88 0.60 1ilyA19 ILE 39 H -0.03 0.63 0.31 -0.55 8.25 8.61 1ilyA19 ILE 39 HA -0.01 0.04 0.97 -0.75 4.18 4.42 1ilyA19 ILE 39 HB -0.03 0.05 -0.04 -0.04 1.89 1.84 1ilyA19 ILE 39 HG12 -0.04 -0.02 -0.12 -0.04 1.49 1.27 1ilyA19 ILE 39 HG13 -0.03 -0.10 -0.38 -0.04 1.21 0.66 1ilyA19 ILE 39 HG23 -0.02 0.03 -0.30 -0.04 0.93 0.60 1ilyA19 ILE 39 HD13 -0.05 0.09 -0.01 -0.04 0.88 0.86 1ilyA19 ASP 40 H -0.01 0.54 0.28 -0.55 8.40 8.66 1ilyA19 ASP 40 HA 0.00 0.09 0.96 -0.75 4.63 4.93 1ilyA19 ASP 40 HB2 -0.00 0.21 0.33 -0.04 2.71 3.20 1ilyA19 ASP 40 HB3 -0.00 0.14 0.33 -0.04 2.70 3.13 1ilyA19 ASP 41 H 0.00 0.38 0.47 -0.55 8.40 8.70 1ilyA19 ASP 41 HA -0.01 0.06 0.47 -0.75 4.63 4.40 1ilyA19 ASP 41 HB2 0.00 -0.16 -0.08 -0.04 2.71 2.43 1ilyA19 ASP 41 HB3 0.01 0.11 -0.19 -0.04 2.70 2.58 1ilyA19 GLU 42 H -0.00 -0.06 -0.63 -0.55 8.60 7.37 1ilyA19 GLU 42 HA 0.00 0.20 0.87 -0.75 4.29 4.61 1ilyA19 GLU 42 HB2 0.01 0.22 0.03 -0.04 2.09 2.31 1ilyA19 GLU 42 HB3 0.00 -0.09 0.10 -0.04 1.99 1.96 1ilyA19 GLU 42 HG2 0.00 -0.04 -0.17 -0.04 2.34 2.09 1ilyA19 GLU 42 HG3 0.00 -0.01 0.03 -0.04 2.34 2.32 1ilyA19 LYS 43 H -0.00 0.08 -0.04 -0.55 8.42 7.90 1ilyA19 LYS 43 HA -0.00 0.13 0.76 -0.75 4.32 4.45 1ilyA19 LYS 43 HB2 -0.00 -0.03 0.04 -0.04 1.87 1.83 1ilyA19 LYS 43 HB3 -0.00 0.04 -0.08 -0.04 1.79 1.71 1ilyA19 LYS 43 HG2 -0.00 -0.01 -0.02 -0.04 1.46 1.39 1ilyA19 LYS 43 HG3 -0.00 0.16 -0.04 -0.04 1.46 1.53 1ilyA19 LYS 43 HD2 -0.00 -0.03 -0.18 -0.04 1.69 1.44 1ilyA19 LYS 43 HD3 -0.00 -0.01 -0.06 -0.04 1.68 1.58 1ilyA19 LYS 43 HE2 0.00 -0.01 -0.04 -0.04 2.99 2.90 1ilyA19 LYS 43 HE3 -0.00 -0.02 -0.03 -0.04 2.99 2.90 1ilyA19 GLY 44 H -0.01 0.13 0.03 -0.55 8.43 8.04 1ilyA19 GLY 44 HA2 -0.01 0.11 0.39 -0.51 4.01 3.99 1ilyA19 GLY 44 HA3 -0.01 -0.02 0.38 -0.51 4.01 3.85 1ilyA19 VAL 45 H -0.01 0.34 0.49 -0.55 8.24 8.51 1ilyA19 VAL 45 HA -0.01 0.13 0.93 -0.75 4.13 4.42 1ilyA19 VAL 45 HB -0.00 -0.06 0.24 -0.04 2.12 2.25 1ilyA19 VAL 45 HG13 -0.00 -0.01 -0.13 -0.04 0.97 0.78 1ilyA19 VAL 45 HG23 -0.00 0.05 -0.33 -0.04 0.95 0.62 1ilyA19 THR 46 H -0.01 0.19 0.09 -0.55 8.28 8.00 1ilyA19 THR 46 HA -0.01 -0.01 0.60 -0.75 4.39 4.21 1ilyA19 THR 46 HB -0.01 0.04 0.09 -0.04 4.32 4.40 1ilyA19 THR 46 HG23 -0.01 0.00 -0.20 -0.04 1.22 0.97 1ilyA19 LEU 47 H -0.01 0.36 0.44 -0.55 8.37 8.62 1ilyA19 LEU 47 HA -0.00 0.15 0.75 -0.75 4.35 4.49 1ilyA19 LEU 47 HB2 0.00 -0.05 0.17 -0.04 1.64 1.72 1ilyA19 LEU 47 HB3 0.00 0.01 0.04 -0.04 1.64 1.64 1ilyA19 LEU 47 HG -0.00 0.02 -0.11 -0.04 1.64 1.50 1ilyA19 LEU 47 HD13 -0.00 0.02 -0.06 -0.04 0.93 0.84 1ilyA19 LEU 47 HD23 0.01 -0.01 -0.05 -0.04 0.89 0.80 1ilyA19 VAL 48 H -0.00 0.42 0.31 -0.55 8.24 8.42 1ilyA19 VAL 48 HA 0.00 0.25 0.96 -0.75 4.13 4.58 1ilyA19 VAL 48 HB 0.00 -0.02 0.10 -0.04 2.12 2.16 1ilyA19 VAL 48 HG13 0.00 -0.05 -0.09 -0.04 0.97 0.79 1ilyA19 VAL 48 HG23 0.01 0.04 -0.39 -0.04 0.95 0.56 1ilyA19 SER 49 H 0.01 0.26 0.09 -0.55 8.46 8.27 1ilyA19 SER 49 HA 0.02 0.28 0.92 -0.75 4.49 4.95 1ilyA19 SER 49 HB2 0.06 -0.02 -0.06 -0.04 3.95 3.89 1ilyA19 SER 49 HB3 0.02 0.04 -0.16 -0.04 3.93 3.78 1ilyA19 ALA 50 H -0.00 0.52 0.30 -0.55 8.40 8.67 1ilyA19 ALA 50 HA -0.05 0.23 0.97 -0.75 4.34 4.73 1ilyA19 ALA 50 HB3 -0.03 0.01 -0.03 -0.04 1.41 1.32 1ilyA19 SER 51 H -0.17 0.28 0.15 -0.55 8.46 8.18 1ilyA19 SER 51 HA -0.32 0.16 0.89 -0.75 4.49 4.47 1ilyA19 SER 51 HB2 -1.56 -0.06 0.21 -0.04 3.95 2.50 1ilyA19 SER 51 HB3 -1.49 0.06 0.03 -0.04 3.93 2.49 1ilyA19 SER 52 H -0.16 0.25 0.16 -0.55 8.46 8.16 1ilyA19 SER 52 HA -0.09 0.11 0.29 -0.75 4.49 4.05 1ilyA19 SER 52 HB2 -0.06 0.04 0.00 -0.04 3.95 3.89 1ilyA19 SER 52 HB3 -0.05 0.01 -0.04 -0.04 3.93 3.82 1ilyA19 LEU 53 H -0.29 0.03 -0.41 -0.55 8.37 7.15 1ilyA19 LEU 53 HA -0.16 0.15 0.44 -0.75 4.35 4.03 1ilyA19 LEU 53 HB2 -0.43 -0.10 0.14 -0.04 1.64 1.21 1ilyA19 LEU 53 HB3 -0.26 -0.03 0.09 -0.04 1.64 1.40 1ilyA19 LEU 53 HG -0.91 -0.03 -0.01 -0.04 1.64 0.65 1ilyA19 LEU 53 HD13 0.00 0.01 -0.25 -0.04 0.93 0.65 1ilyA19 LEU 53 HD23 -0.19 0.02 0.06 -0.04 0.89 0.74 1ilyA19 ALA 54 H -0.23 0.11 -0.04 -0.55 8.40 7.70 1ilyA19 ALA 54 HA -0.03 0.09 0.41 -0.75 4.34 4.06 1ilyA19 ALA 54 HB3 -0.06 0.00 0.10 -0.04 1.41 1.41 1ilyA19 LEU 55 H -0.10 0.16 -0.54 -0.55 8.37 7.35 1ilyA19 LEU 55 HA -0.04 0.17 0.58 -0.75 4.35 4.31 1ilyA19 LEU 55 HB2 -0.07 -0.07 0.02 -0.04 1.64 1.48 1ilyA19 LEU 55 HB3 -0.04 -0.05 0.09 -0.04 1.64 1.60 1ilyA19 LEU 55 HG -0.03 0.09 -0.02 -0.04 1.64 1.63 1ilyA19 LEU 55 HD13 -0.06 -0.02 -0.08 -0.04 0.93 0.73 1ilyA19 LEU 55 HD23 -0.03 -0.01 -0.04 -0.04 0.89 0.78 1ilyA19 LYS 56 H -0.05 0.38 -0.63 -0.55 8.42 7.56 1ilyA19 LYS 56 HA -0.04 -0.04 0.37 -0.75 4.32 3.87 1ilyA19 LYS 56 HB2 -0.02 -0.01 -0.00 -0.04 1.87 1.80 1ilyA19 LYS 56 HB3 -0.01 -0.04 0.18 -0.04 1.79 1.88 1ilyA19 LYS 56 HG2 -0.03 -0.04 0.20 -0.04 1.46 1.54 1ilyA19 LYS 56 HG3 -0.02 0.06 0.11 -0.04 1.46 1.57 1ilyA19 LYS 56 HD2 0.00 -0.01 0.05 -0.04 1.69 1.69 1ilyA19 LYS 56 HD3 0.00 -0.06 0.05 -0.04 1.68 1.63 1ilyA19 LYS 56 HE2 0.01 -0.05 0.02 -0.04 2.99 2.93 1ilyA19 LYS 56 HE3 0.00 0.04 0.03 -0.04 2.99 3.02 1ilyA19 LEU 57 H -0.03 -0.03 -0.23 -0.55 8.37 7.53 1ilyA19 LEU 57 HA -0.01 0.17 0.63 -0.75 4.35 4.39 1ilyA19 LEU 57 HB2 -0.02 -0.18 -0.08 -0.04 1.64 1.33 1ilyA19 LEU 57 HB3 -0.01 -0.07 0.10 -0.04 1.64 1.62 1ilyA19 LEU 57 HG -0.03 0.08 -0.08 -0.04 1.64 1.57 1ilyA19 LEU 57 HD13 -0.02 -0.05 -0.07 -0.04 0.93 0.74 1ilyA19 LEU 57 HD23 -0.02 -0.01 0.04 -0.04 0.89 0.87 1ilyA19 LYS 58 H -0.01 0.15 0.09 -0.55 8.42 8.09 1ilyA19 LYS 58 HA -0.00 0.21 0.64 -0.75 4.32 4.41 1ilyA19 LYS 58 HB2 -0.00 -0.03 0.23 -0.04 1.87 2.02 1ilyA19 LYS 58 HB3 -0.00 0.02 0.17 -0.04 1.79 1.93 1ilyA19 LYS 58 HG2 -0.00 0.03 -0.02 -0.04 1.46 1.43 1ilyA19 LYS 58 HG3 -0.00 0.00 0.07 -0.04 1.46 1.48 1ilyA19 LYS 58 HD2 -0.00 0.00 0.03 -0.04 1.69 1.68 1ilyA19 LYS 58 HD3 -0.00 0.04 -0.00 -0.04 1.68 1.68 1ilyA19 LYS 58 HE2 0.00 0.01 0.01 -0.04 2.99 2.97 1ilyA19 LYS 58 HE3 -0.00 -0.00 0.03 -0.04 2.99 2.97 1ilyA19 GLY 59 H -0.00 0.51 -0.19 -0.55 8.43 8.20 1ilyA19 GLY 59 HA2 -0.00 0.23 0.80 -0.51 4.01 4.53 1ilyA19 GLY 59 HA3 -0.00 -0.18 0.18 -0.51 4.01 3.50 1ilyA19 ASN 60 H 0.00 -0.17 0.05 -0.55 8.53 7.86 1ilyA19 ASN 60 HA 0.01 0.34 0.91 -0.75 4.76 5.27 1ilyA19 ASN 60 HB2 0.00 0.01 -0.03 -0.04 2.88 2.82 1ilyA19 ASN 60 HB3 0.01 -0.15 0.14 -0.04 2.79 2.74 1ilyA19 ASN 60 HD21 0.01 0.24 0.05 -0.04 7.03 7.29 1ilyA19 ASN 60 HD22 0.01 0.02 0.02 -0.04 7.74 7.75 1ilyA19 LYS 61 H 0.01 -0.04 0.14 -0.55 8.42 7.98 1ilyA19 LYS 61 HA 0.03 0.30 0.80 -0.75 4.32 4.69 1ilyA19 LYS 61 HB2 0.02 0.01 0.03 -0.04 1.87 1.89 1ilyA19 LYS 61 HB3 0.02 0.22 0.03 -0.04 1.79 2.02 1ilyA19 LYS 61 HG2 0.01 0.16 -0.08 -0.04 1.46 1.50 1ilyA19 LYS 61 HG3 0.00 -0.19 0.16 -0.04 1.46 1.39 1ilyA19 LYS 61 HD2 -0.01 -0.09 0.06 -0.04 1.69 1.61 1ilyA19 LYS 61 HD3 0.01 0.09 0.01 -0.04 1.68 1.74 1ilyA19 LYS 61 HE2 -0.01 0.07 0.01 -0.04 2.99 3.02 1ilyA19 LYS 61 HE3 -0.00 0.03 0.00 -0.04 2.99 2.98 1ilyA19 THR 62 H 0.00 0.26 0.16 -0.55 8.28 8.16 1ilyA19 THR 62 HA 0.01 0.11 0.72 -0.75 4.39 4.48 1ilyA19 THR 62 HB -0.01 0.09 0.27 -0.04 4.32 4.63 1ilyA19 THR 62 HG23 -0.01 -0.02 -0.15 -0.04 1.22 0.99 1ilyA19 GLU 63 H 0.00 -0.14 -0.41 -0.55 8.60 7.51 1ilyA19 GLU 63 HA -0.00 0.29 0.70 -0.75 4.29 4.52 1ilyA19 GLU 63 HB2 -0.00 -0.13 0.12 -0.04 2.09 2.04 1ilyA19 GLU 63 HB3 -0.00 -0.02 0.04 -0.04 1.99 1.97 1ilyA19 GLU 63 HG2 -0.00 0.07 0.04 -0.04 2.34 2.41 1ilyA19 GLU 63 HG3 -0.00 0.05 0.05 -0.04 2.34 2.39 1ilyA19 VAL 64 H 0.00 0.01 -0.07 -0.55 8.24 7.63 1ilyA19 VAL 64 HA -0.00 0.26 0.70 -0.75 4.13 4.33 1ilyA19 VAL 64 HB -0.01 0.02 -0.06 -0.04 2.12 2.03 1ilyA19 VAL 64 HG13 -0.02 0.02 -0.17 -0.04 0.97 0.76 1ilyA19 VAL 64 HG23 -0.01 0.02 -0.19 -0.04 0.95 0.73 1ilyA19 ALA 65 H 0.01 0.15 -0.15 -0.55 8.40 7.86 1ilyA19 ALA 65 HA 0.02 0.03 0.24 -0.75 4.34 3.88 1ilyA19 ALA 65 HB3 0.04 -0.00 -0.01 -0.04 1.41 1.40 1ilyA19 ARG 66 H 0.02 0.13 -0.84 -0.55 8.46 7.21 1ilyA19 ARG 66 HA 0.04 0.28 0.51 -0.75 4.34 4.40 1ilyA19 ARG 66 HB2 0.01 0.02 0.03 -0.04 1.90 1.93 1ilyA19 ARG 66 HB3 0.01 0.06 0.02 -0.04 1.80 1.86 1ilyA19 ARG 66 HG2 0.03 -0.01 0.19 -0.04 1.67 1.84 1ilyA19 ARG 66 HG3 0.02 -0.04 0.10 -0.04 1.67 1.70 1ilyA19 ARG 66 HD2 0.01 -0.01 -0.11 -0.04 3.22 3.07 1ilyA19 ARG 66 HD3 0.01 0.03 -0.07 -0.04 3.22 3.15 1ilyA19 GLN 67 H 0.01 0.14 0.01 -0.55 8.47 8.08 1ilyA19 GLN 67 HA 0.01 0.07 0.35 -0.75 4.36 4.04 1ilyA19 GLN 67 HB2 -0.00 -0.02 0.20 -0.04 2.15 2.29 1ilyA19 GLN 67 HB3 -0.00 0.02 0.01 -0.04 2.02 1.99 1ilyA19 GLN 67 HG2 0.00 0.04 0.07 -0.04 2.40 2.47 1ilyA19 GLN 67 HG3 0.00 -0.01 0.09 -0.04 2.39 2.44 1ilyA19 GLN 67 HE21 -0.00 0.04 0.05 -0.04 6.97 7.01 1ilyA19 GLN 67 HE22 -0.00 0.02 -0.02 -0.04 7.69 7.64 1ilyA19 VAL 68 H 0.01 0.46 -0.91 -0.55 8.24 7.25 1ilyA19 VAL 68 HA -0.02 0.10 0.47 -0.75 4.13 3.93 1ilyA19 VAL 68 HB -0.01 -0.06 -0.17 -0.04 2.12 1.83 1ilyA19 VAL 68 HG13 0.02 -0.02 -0.07 -0.04 0.97 0.86 1ilyA19 VAL 68 HG23 -0.06 -0.04 -0.16 -0.04 0.95 0.65 1ilyA19 GLY 69 H 0.03 0.49 0.08 -0.55 8.43 8.48 1ilyA19 GLY 69 HA2 0.05 0.00 0.48 -0.51 4.01 4.03 1ilyA19 GLY 69 HA3 0.07 0.11 0.48 -0.51 4.01 4.16 1ilyA19 ARG 70 H 0.02 0.62 -0.15 -0.55 8.46 8.40 1ilyA19 ARG 70 HA 0.03 0.31 0.45 -0.75 4.34 4.38 1ilyA19 ARG 70 HB2 0.01 0.07 0.02 -0.04 1.90 1.96 1ilyA19 ARG 70 HB3 0.02 -0.04 -0.00 -0.04 1.80 1.73 1ilyA19 ARG 70 HG2 0.01 -0.11 0.04 -0.04 1.67 1.57 1ilyA19 ARG 70 HG3 0.01 0.28 0.15 -0.04 1.67 2.07 1ilyA19 ARG 70 HD2 0.01 0.00 -0.55 -0.04 3.22 2.63 1ilyA19 ARG 70 HD3 0.01 0.01 -0.09 -0.04 3.22 3.10 1ilyA19 ALA 71 H 0.01 0.30 -0.40 -0.55 8.40 7.76 1ilyA19 ALA 71 HA 0.00 0.13 0.47 -0.75 4.34 4.19 1ilyA19 ALA 71 HB3 -0.01 0.03 0.07 -0.04 1.41 1.46 1ilyA19 LEU 72 H 0.01 0.44 -0.26 -0.55 8.37 8.01 1ilyA19 LEU 72 HA 0.01 0.01 0.40 -0.75 4.35 4.01 1ilyA19 LEU 72 HB2 0.03 0.03 0.20 -0.04 1.64 1.86 1ilyA19 LEU 72 HB3 0.01 -0.03 -0.03 -0.04 1.64 1.55 1ilyA19 LEU 72 HG -0.01 0.05 0.05 -0.04 1.64 1.69 1ilyA19 LEU 72 HD13 0.02 -0.05 -0.33 -0.04 0.93 0.53 1ilyA19 LEU 72 HD23 -0.00 -0.00 0.13 -0.04 0.89 0.97 1ilyA19 ALA 73 H 0.04 0.74 -0.25 -0.55 8.40 8.39 1ilyA19 ALA 73 HA 0.06 0.01 0.53 -0.75 4.34 4.19 1ilyA19 ALA 73 HB3 0.07 0.16 0.23 -0.04 1.41 1.83 1ilyA19 GLU 74 H 0.02 0.31 -0.44 -0.55 8.60 7.95 1ilyA19 GLU 74 HA 0.02 0.13 0.47 -0.75 4.29 4.15 1ilyA19 GLU 74 HB2 0.01 -0.01 0.24 -0.04 2.09 2.29 1ilyA19 GLU 74 HB3 0.01 -0.07 0.04 -0.04 1.99 1.93 1ilyA19 GLU 74 HG2 0.01 -0.03 0.03 -0.04 2.34 2.31 1ilyA19 GLU 74 HG3 0.02 -0.00 0.05 -0.04 2.34 2.37 1ilyA19 LYS 75 H 0.01 0.27 -0.51 -0.55 8.42 7.64 1ilyA19 LYS 75 HA 0.01 0.09 0.49 -0.75 4.32 4.15 1ilyA19 LYS 75 HB2 0.01 0.05 0.29 -0.04 1.87 2.18 1ilyA19 LYS 75 HB3 0.01 -0.08 0.01 -0.04 1.79 1.69 1ilyA19 LYS 75 HG2 0.00 -0.01 0.02 -0.04 1.46 1.43 1ilyA19 LYS 75 HG3 0.00 0.19 0.03 -0.04 1.46 1.64 1ilyA19 LYS 75 HD2 0.00 -0.08 -0.03 -0.04 1.69 1.54 1ilyA19 LYS 75 HD3 -0.00 0.01 -0.02 -0.04 1.68 1.63 1ilyA19 LYS 75 HE2 -0.01 -0.01 -0.26 -0.04 2.99 2.68 1ilyA19 LYS 75 HE3 -0.01 0.04 -0.28 -0.04 2.99 2.71 1ilyA19 ALA 76 H 0.02 0.74 0.13 -0.55 8.40 8.74 1ilyA19 ALA 76 HA 0.01 -0.02 0.32 -0.75 4.34 3.90 1ilyA19 ALA 76 HB3 0.03 0.10 0.07 -0.04 1.41 1.56 1ilyA19 LEU 77 H 0.03 0.34 -0.66 -0.55 8.37 7.52 1ilyA19 LEU 77 HA 0.02 0.02 0.30 -0.75 4.35 3.94 1ilyA19 LEU 77 HB2 0.02 0.14 0.10 -0.04 1.64 1.86 1ilyA19 LEU 77 HB3 0.02 -0.05 -0.10 -0.04 1.64 1.46 1ilyA19 LEU 77 HG 0.04 -0.04 -0.02 -0.04 1.64 1.58 1ilyA19 LEU 77 HD13 0.02 -0.07 -0.22 -0.04 0.93 0.62 1ilyA19 LEU 77 HD23 0.02 -0.02 -0.08 -0.04 0.89 0.77 1ilyA19 ALA 78 H 0.01 0.43 -0.40 -0.55 8.40 7.89 1ilyA19 ALA 78 HA 0.01 -0.01 0.34 -0.75 4.34 3.92 1ilyA19 ALA 78 HB3 0.01 0.00 0.15 -0.04 1.41 1.53 1ilyA19 LEU 79 H 0.01 0.34 -0.67 -0.55 8.37 7.51 1ilyA19 LEU 79 HA 0.01 0.09 0.65 -0.75 4.35 4.34 1ilyA19 LEU 79 HB2 0.01 -0.06 -0.09 -0.04 1.64 1.47 1ilyA19 LEU 79 HB3 0.01 -0.05 0.05 -0.04 1.64 1.60 1ilyA19 LEU 79 HG 0.01 0.13 0.04 -0.04 1.64 1.78 1ilyA19 LEU 79 HD13 0.01 -0.03 0.03 -0.04 0.93 0.90 1ilyA19 LEU 79 HD23 0.01 -0.02 -0.17 -0.04 0.89 0.67 1ilyA19 GLY 80 H 0.02 0.20 -0.08 -0.55 8.43 8.01 1ilyA19 GLY 80 HA2 0.01 0.10 0.27 -0.51 4.01 3.88 1ilyA19 GLY 80 HA3 0.01 0.12 0.82 -0.51 4.01 4.45 1ilyA19 ILE 81 H 0.02 0.29 0.02 -0.55 8.25 8.03 1ilyA19 ILE 81 HA 0.03 0.03 0.51 -0.75 4.18 3.99 1ilyA19 ILE 81 HB 0.03 0.00 -0.06 -0.04 1.89 1.82 1ilyA19 ILE 81 HG12 0.02 -0.04 -0.06 -0.04 1.49 1.37 1ilyA19 ILE 81 HG13 0.02 -0.02 -0.10 -0.04 1.21 1.08 1ilyA19 ILE 81 HG23 0.05 -0.01 -0.32 -0.04 0.93 0.61 1ilyA19 ILE 81 HD13 0.02 0.01 -0.31 -0.04 0.88 0.56 1ilyA19 LYS 82 H 0.03 0.18 0.24 -0.55 8.42 8.32 1ilyA19 LYS 82 HA 0.04 0.28 0.62 -0.75 4.32 4.50 1ilyA19 LYS 82 HB2 0.02 0.09 0.07 -0.04 1.87 2.02 1ilyA19 LYS 82 HB3 0.03 -0.12 0.20 -0.04 1.79 1.85 1ilyA19 LYS 82 HG2 0.02 -0.06 -0.08 -0.04 1.46 1.29 1ilyA19 LYS 82 HG3 0.02 0.16 0.07 -0.04 1.46 1.67 1ilyA19 LYS 82 HD2 0.01 0.03 0.00 -0.04 1.69 1.69 1ilyA19 LYS 82 HD3 0.01 -0.02 0.02 -0.04 1.68 1.66 1ilyA19 LYS 82 HE2 0.00 -0.03 0.00 -0.04 2.99 2.93 1ilyA19 LYS 82 HE3 0.01 -0.04 -0.01 -0.04 2.99 2.91 1ilyA19 GLN 83 H 0.04 0.09 0.20 -0.55 8.47 8.25 1ilyA19 GLN 83 HA 0.08 0.13 1.07 -0.75 4.36 4.88 1ilyA19 GLN 83 HB2 0.03 -0.07 0.14 -0.04 2.15 2.22 1ilyA19 GLN 83 HB3 0.05 0.01 0.02 -0.04 2.02 2.06 1ilyA19 GLN 83 HG2 0.03 0.15 0.27 -0.04 2.40 2.80 1ilyA19 GLN 83 HG3 0.02 -0.06 0.04 -0.04 2.39 2.35 1ilyA19 GLN 83 HE21 0.00 0.02 0.03 -0.04 6.97 6.97 1ilyA19 GLN 83 HE22 0.02 -0.08 0.05 -0.04 7.69 7.63 1ilyA19 VAL 84 H 0.17 0.59 0.07 -0.55 8.24 8.52 1ilyA19 VAL 84 HA 0.09 0.42 0.98 -0.75 4.13 4.87 1ilyA19 VAL 84 HB 0.20 -0.12 -0.25 -0.04 2.12 1.90 1ilyA19 VAL 84 HG13 0.03 -0.08 -0.27 -0.04 0.97 0.62 1ilyA19 VAL 84 HG23 0.22 -0.00 -0.45 -0.04 0.95 0.68 1ilyA19 ALA 85 H 0.08 0.45 0.53 -0.55 8.40 8.92 1ilyA19 ALA 85 HA 0.13 0.19 0.90 -0.75 4.34 4.81 1ilyA19 ALA 85 HB3 0.04 -0.00 0.06 -0.04 1.41 1.47 1ilyA19 PHE 86 H 0.29 0.33 0.14 -0.55 8.34 8.55 1ilyA19 PHE 86 HA 0.01 0.12 0.65 -0.75 4.62 4.64 1ilyA19 PHE 86 HB2 0.26 0.12 0.10 -0.04 3.15 3.59 1ilyA19 PHE 86 HB3 0.12 0.01 0.13 -0.04 3.06 3.29 1ilyA19 PHE 86 HD2 -0.05 0.00 -0.13 -0.04 7.28 7.07 1ilyA19 PHE 86 HE2 -0.13 -0.05 -0.16 -0.04 7.38 7.00 1ilyA19 PHE 86 HZ 0.10 -0.09 -0.10 -0.04 7.32 7.19 1ilyA19 ASP 87 H -0.33 0.58 0.25 -0.55 8.40 8.35 1ilyA19 ASP 87 HA -0.11 0.04 0.76 -0.75 4.63 4.57 1ilyA19 ASP 87 HB2 -0.07 0.07 -0.07 -0.04 2.71 2.61 1ilyA19 ASP 87 HB3 -0.09 -0.01 0.00 -0.04 2.70 2.56 1ilyA19 ARG 88 H -0.21 0.15 0.12 -0.55 8.46 7.97 1ilyA19 ARG 88 HA -0.37 0.14 0.87 -0.75 4.34 4.23 1ilyA19 ARG 88 HB2 -0.46 -0.01 -0.06 -0.04 1.90 1.33 1ilyA19 ARG 88 HB3 -0.43 -0.04 0.12 -0.04 1.80 1.42 1ilyA19 ARG 88 HG2 -0.01 0.09 0.02 -0.04 1.67 1.73 1ilyA19 ARG 88 HG3 0.10 -0.06 -0.09 -0.04 1.67 1.57 1ilyA19 ARG 88 HD2 -0.20 0.06 -0.03 -0.04 3.22 3.01 1ilyA19 ARG 88 HD3 -0.00 0.02 -0.11 -0.04 3.22 3.08 1ilyA19 GLY 89 H -0.08 0.04 0.09 -0.55 8.43 7.93 1ilyA19 GLY 89 HA2 -0.02 0.05 0.31 -0.51 4.01 3.83 1ilyA19 GLY 89 HA3 -0.04 0.28 0.93 -0.51 4.01 4.67 1ilyA19 PRO 90 HA 0.08 0.16 0.56 -0.51 4.44 4.73 1ilyA19 PRO 90 HB2 0.08 0.01 0.21 -0.04 2.28 2.55 1ilyA19 PRO 90 HB3 0.07 0.03 0.10 -0.04 2.02 2.18 1ilyA19 PRO 90 HG2 0.24 0.01 -0.01 -0.04 2.03 2.24 1ilyA19 PRO 90 HG3 0.12 0.04 0.08 -0.04 2.03 2.22 1ilyA19 PRO 90 HD2 0.07 0.20 0.05 -0.04 3.68 3.96 1ilyA19 PRO 90 HD3 0.06 0.11 0.24 -0.04 3.65 4.02 1ilyA19 TYR 91 H 0.20 0.09 -0.80 -0.55 8.29 7.23 1ilyA19 TYR 91 HA -0.03 0.18 0.80 -0.75 4.56 4.75 1ilyA19 TYR 91 HB2 -0.00 -0.08 -0.08 -0.04 3.06 2.85 1ilyA19 TYR 91 HB3 0.03 -0.05 -0.09 -0.04 2.98 2.84 1ilyA19 TYR 91 HD2 -0.02 -0.13 -0.35 -0.04 7.15 6.60 1ilyA19 TYR 91 HE2 -0.18 -0.07 -0.06 -0.04 6.85 6.51 1ilyA19 LYS 92 H 0.02 0.18 0.14 -0.55 8.42 8.20 1ilyA19 LYS 92 HA 0.14 0.19 0.83 -0.75 4.32 4.72 1ilyA19 LYS 92 HB2 0.05 0.07 -0.16 -0.04 1.87 1.79 1ilyA19 LYS 92 HB3 0.04 -0.01 -0.03 -0.04 1.79 1.75 1ilyA19 LYS 92 HG2 0.14 -0.15 0.09 -0.04 1.46 1.50 1ilyA19 LYS 92 HG3 0.08 0.03 0.02 -0.04 1.46 1.55 1ilyA19 LYS 92 HD2 0.06 -0.00 -0.02 -0.04 1.69 1.69 1ilyA19 LYS 92 HD3 0.08 -0.03 -0.09 -0.04 1.68 1.59 1ilyA19 LYS 92 HE2 0.13 0.11 0.00 -0.04 2.99 3.19 1ilyA19 LYS 92 HE3 0.16 -0.08 0.02 -0.04 2.99 3.06 1ilyA19 TYR 93 H 0.25 0.18 0.09 -0.55 8.29 8.26 1ilyA19 TYR 93 HA 0.13 -0.12 0.32 -0.75 4.56 4.14 1ilyA19 TYR 93 HB2 0.08 0.03 0.15 -0.04 3.06 3.27 1ilyA19 TYR 93 HB3 0.07 0.06 0.13 -0.04 2.98 3.19 1ilyA19 TYR 93 HD2 0.08 -0.03 -0.03 -0.04 7.15 7.13 1ilyA19 TYR 93 HE2 0.04 -0.01 -0.08 -0.04 6.85 6.76 1ilyA19 HIS 94 H 0.06 -0.10 0.13 -0.55 8.41 7.96 1ilyA19 HIS 94 HA -0.09 0.32 0.90 -0.75 4.63 5.01 1ilyA19 HIS 94 HB2 -0.04 0.31 0.08 -0.04 3.26 3.57 1ilyA19 HIS 94 HB3 -0.06 -0.46 0.30 -0.04 3.20 2.95 1ilyA19 HIS 94 HD2 -0.07 -0.12 0.08 -0.04 6.97 6.82 1ilyA19 HIS 94 HE1 -0.04 0.05 0.01 -0.04 7.75 7.72 1ilyA19 GLY 95 H 0.04 0.05 0.21 -0.55 8.43 8.18 1ilyA19 GLY 95 HA2 -0.17 0.29 0.93 -0.51 4.01 4.56 1ilyA19 GLY 95 HA3 -0.15 0.10 0.32 -0.51 4.01 3.77 1ilyA19 ARG 96 H 0.07 -0.01 0.14 -0.55 8.46 8.11 1ilyA19 ARG 96 HA 0.05 0.17 0.68 -0.75 4.34 4.48 1ilyA19 ARG 96 HB2 0.11 -0.06 0.12 -0.04 1.90 2.03 1ilyA19 ARG 96 HB3 0.08 0.07 -0.01 -0.04 1.80 1.90 1ilyA19 ARG 96 HG2 0.11 -0.16 0.11 -0.04 1.67 1.70 1ilyA19 ARG 96 HG3 0.05 0.14 0.00 -0.04 1.67 1.82 1ilyA19 ARG 96 HD2 0.05 0.13 -0.10 -0.04 3.22 3.26 1ilyA19 ARG 96 HD3 0.05 -0.04 -0.19 -0.04 3.22 3.00 1ilyA19 VAL 97 H 0.15 0.16 0.04 -0.55 8.24 8.04 1ilyA19 VAL 97 HA 0.25 0.07 0.22 -0.75 4.13 3.92 1ilyA19 VAL 97 HB 0.27 -0.08 -0.05 -0.04 2.12 2.22 1ilyA19 VAL 97 HG13 0.53 0.04 -0.17 -0.04 0.97 1.33 1ilyA19 VAL 97 HG23 0.33 0.02 -0.02 -0.04 0.95 1.24 1ilyA19 LYS 98 H 0.06 -0.08 -1.06 -0.55 8.42 6.78 1ilyA19 LYS 98 HA 0.15 0.14 0.31 -0.75 4.32 4.16 1ilyA19 LYS 98 HB2 -0.07 -0.01 -0.12 -0.04 1.87 1.62 1ilyA19 LYS 98 HB3 -0.01 0.09 -0.01 -0.04 1.79 1.81 1ilyA19 LYS 98 HG2 -0.14 0.09 -0.04 -0.04 1.46 1.33 1ilyA19 LYS 98 HG3 0.06 -0.01 -0.09 -0.04 1.46 1.38 1ilyA19 LYS 98 HD2 -0.36 0.07 -0.12 -0.04 1.69 1.24 1ilyA19 LYS 98 HD3 -1.34 0.10 -0.07 -0.04 1.68 0.33 1ilyA19 LYS 98 HE2 -0.76 -0.05 -0.10 -0.04 2.99 2.04 1ilyA19 LYS 98 HE3 -0.06 0.01 -0.23 -0.04 2.99 2.66 1ilyA19 ALA 99 H 0.01 0.26 0.02 -0.55 8.40 8.14 1ilyA19 ALA 99 HA 0.03 0.09 0.33 -0.75 4.34 4.03 1ilyA19 ALA 99 HB3 0.02 0.01 0.09 -0.04 1.41 1.49 1ilyA19 LEU 100 H 0.08 0.55 -0.52 -0.55 8.37 7.93 1ilyA19 LEU 100 HA 0.07 0.32 0.18 -0.75 4.35 4.17 1ilyA19 LEU 100 HB2 0.08 -0.10 -0.08 -0.04 1.64 1.50 1ilyA19 LEU 100 HB3 0.13 0.02 -0.24 -0.04 1.64 1.51 1ilyA19 LEU 100 HG 0.10 -0.02 -0.17 -0.04 1.64 1.50 1ilyA19 LEU 100 HD13 0.09 -0.02 -0.16 -0.04 0.93 0.80 1ilyA19 LEU 100 HD23 0.19 0.01 -0.35 -0.04 0.89 0.71 1ilyA19 ALA 101 H 0.15 0.46 -0.26 -0.55 8.40 8.21 1ilyA19 ALA 101 HA 0.40 -0.05 0.36 -0.75 4.34 4.30 1ilyA19 ALA 101 HB3 0.14 -0.02 0.16 -0.04 1.41 1.65 1ilyA19 GLU 102 H 0.07 0.50 -0.40 -0.55 8.60 8.23 1ilyA19 GLU 102 HA -0.02 0.09 0.49 -0.75 4.29 4.09 1ilyA19 GLU 102 HB2 0.02 0.02 0.01 -0.04 2.09 2.10 1ilyA19 GLU 102 HB3 -0.00 0.03 0.04 -0.04 1.99 2.01 1ilyA19 GLU 102 HG2 0.02 -0.01 -0.14 -0.04 2.34 2.17 1ilyA19 GLU 102 HG3 0.04 0.05 0.03 -0.04 2.34 2.41 1ilyA19 GLY 103 H 0.06 0.48 -0.05 -0.55 8.43 8.37 1ilyA19 GLY 103 HA2 0.04 0.03 0.23 -0.51 4.01 3.79 1ilyA19 GLY 103 HA3 0.05 0.05 0.44 -0.51 4.01 4.04 1ilyA19 ALA 104 H 0.15 0.62 -0.17 -0.55 8.40 8.45 1ilyA19 ALA 104 HA 0.13 0.14 0.47 -0.75 4.34 4.31 1ilyA19 ALA 104 HB3 0.28 -0.02 0.01 -0.04 1.41 1.64 1ilyA19 ARG 105 H 0.12 0.48 -0.21 -0.55 8.46 8.30 1ilyA19 ARG 105 HA -0.02 0.65 0.78 -0.75 4.34 5.00 1ilyA19 ARG 105 HB2 -0.63 -0.19 0.10 -0.04 1.90 1.14 1ilyA19 ARG 105 HB3 -0.18 -0.05 0.21 -0.04 1.80 1.74 1ilyA19 ARG 105 HG2 -0.16 -0.10 -0.08 -0.04 1.67 1.28 1ilyA19 ARG 105 HG3 -0.13 0.10 -0.10 -0.04 1.67 1.50 1ilyA19 ARG 105 HD2 -0.20 0.04 0.06 -0.04 3.22 3.07 1ilyA19 ARG 105 HD3 -0.53 -0.18 0.13 -0.04 3.22 2.60 1ilyA19 GLU 106 H 0.00 1.26 0.22 -0.55 8.60 9.54 1ilyA19 GLU 106 HA -0.02 -0.02 0.32 -0.75 4.29 3.82 1ilyA19 GLU 106 HB2 -0.00 -0.09 -0.01 -0.04 2.09 1.96 1ilyA19 GLU 106 HB3 0.00 -0.08 -0.06 -0.04 1.99 1.81 1ilyA19 GLU 106 HG2 0.03 0.05 0.02 -0.04 2.34 2.40 1ilyA19 GLU 106 HG3 0.01 0.06 -0.45 -0.04 2.34 1.93 1ilyA19 GLY 107 H 0.04 0.36 -0.53 -0.55 8.43 7.75 1ilyA19 GLY 107 HA2 0.02 -0.01 0.46 -0.51 4.01 3.96 1ilyA19 GLY 107 HA3 0.04 -0.05 0.27 -0.51 4.01 3.75 1ilyA19 GLY 108 H 0.05 0.21 -0.09 -0.55 8.43 8.05 1ilyA19 GLY 108 HA2 0.02 0.03 0.36 -0.51 4.01 3.91 1ilyA19 GLY 108 HA3 0.03 0.02 0.33 -0.51 4.01 3.88 1ilyA19 LEU 109 H 0.11 0.24 0.35 -0.55 8.37 8.52 1ilyA19 LEU 109 HA 0.12 0.32 0.50 -0.75 4.35 4.54 1ilyA19 LEU 109 HB2 0.42 0.09 -0.08 -0.04 1.64 2.03 1ilyA19 LEU 109 HB3 0.53 -0.19 -0.23 -0.04 1.64 1.71 1ilyA19 LEU 109 HG 0.12 0.09 -0.23 -0.04 1.64 1.58 1ilyA19 LEU 109 HD13 0.08 0.04 0.06 -0.04 0.93 1.08 1ilyA19 LEU 109 HD23 0.03 -0.06 -0.16 -0.04 0.89 0.67 1ilyA19 GLU 110 H 0.13 0.37 0.29 -0.55 8.60 8.85 1ilyA19 GLU 110 HA -0.24 0.10 0.93 -0.75 4.29 4.33 1ilyA19 GLU 110 HB2 0.00 0.12 0.14 -0.04 2.09 2.31 1ilyA19 GLU 110 HB3 -0.04 -0.08 0.13 -0.04 1.99 1.95 1ilyA19 GLU 110 HG2 -0.06 -0.09 -0.01 -0.04 2.34 2.14 1ilyA19 GLU 110 HG3 -0.10 0.10 -0.03 -0.04 2.34 2.26 1ilyA19 PHE 111 H -0.96 0.21 -0.10 -0.55 8.34 6.93 1ilyA19 PHE 111 HA 0.02 0.48 0.85 -0.75 4.62 5.22 1ilyA19 PHE 111 HB2 0.12 -0.05 -0.08 -0.04 3.15 3.10 1ilyA19 PHE 111 HB3 0.10 -0.05 -0.27 -0.04 3.06 2.81 1ilyA19 PHE 111 HD2 -0.76 -0.03 -0.24 -0.04 7.28 6.21 1ilyA19 PHE 111 HE2 -0.30 0.02 -0.24 -0.04 7.38 6.82 1ilyA19 PHE 111 HZ -0.06 0.02 0.05 -0.04 7.32 7.29