============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. HIS 7 0.900 16.808 68.480 4.289 -99.200 -91.000 PHE 21 1.000 29.870 67.002 19.607 -99.200 -91.000 TYR 22 0.840 26.497 67.021 15.893 -99.200 -91.000 PHE 28 1.000 21.041 66.851 17.534 -99.200 -91.000 PHE 33 1.000 17.101 58.696 6.130 -99.200 -91.000 PHE 42 1.000 17.885 68.766 15.099 -99.200 -91.000 HIS 50 0.900 25.982 64.682 1.766 -99.200 -91.000 PHE 67 1.000 21.848 72.090 16.663 -99.200 -91.000 TYR 105 0.840 28.432 80.905 21.207 -99.200 -91.000 TYR 119 0.840 14.156 82.001 22.056 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3huhC1 ILE 20 HA -0.01 -0.08 0.21 -0.75 4.18 3.55 3huhC1 ILE 20 HB -0.01 -0.03 0.06 -0.04 1.89 1.87 3huhC1 ILE 20 HG12 -0.00 -0.01 0.03 -0.04 1.49 1.47 3huhC1 ILE 20 HG13 -0.00 -0.00 0.01 -0.04 1.21 1.17 3huhC1 ILE 20 HG23 -0.01 -0.01 -0.20 -0.04 0.93 0.67 3huhC1 ILE 20 HD13 -0.00 -0.00 0.02 -0.04 0.88 0.86 3huhC1 ILE 21 H -0.01 0.13 0.09 -0.55 8.25 7.91 3huhC1 ILE 21 HA -0.01 0.12 0.80 -0.75 4.18 4.33 3huhC1 ILE 21 HB -0.01 -0.01 0.10 -0.04 1.89 1.94 3huhC1 ILE 21 HG12 -0.01 0.00 -0.03 -0.04 1.49 1.41 3huhC1 ILE 21 HG13 -0.01 -0.01 -0.00 -0.04 1.21 1.14 3huhC1 ILE 21 HG23 -0.02 -0.01 -0.15 -0.04 0.93 0.71 3huhC1 ILE 21 HD13 -0.02 0.03 -0.07 -0.04 0.88 0.79 3huhC1 ASP 22 H -0.01 0.13 0.17 -0.55 8.40 8.14 3huhC1 ASP 22 HA -0.01 0.17 0.71 -0.75 4.63 4.75 3huhC1 ASP 22 HB2 -0.01 0.03 0.02 -0.04 2.71 2.71 3huhC1 ASP 22 HB3 -0.01 -0.01 0.11 -0.04 2.70 2.75 3huhC1 ARG 23 H -0.02 0.18 0.15 -0.55 8.46 8.23 3huhC1 ARG 23 HA -0.00 0.09 0.48 -0.75 4.34 4.15 3huhC1 ARG 23 HB2 -0.00 0.01 0.11 -0.04 1.90 1.97 3huhC1 ARG 23 HB3 -0.00 0.16 -0.22 -0.04 1.80 1.69 3huhC1 ARG 23 HG2 -0.01 -0.14 -0.17 -0.04 1.67 1.30 3huhC1 ARG 23 HG3 -0.02 0.04 -0.48 -0.04 1.67 1.16 3huhC1 ARG 23 HD2 -0.01 0.07 -0.06 -0.04 3.22 3.18 3huhC1 ARG 23 HD3 -0.01 -0.02 -0.09 -0.04 3.22 3.05 3huhC1 ILE 24 H -0.00 0.15 0.15 -0.55 8.25 8.00 3huhC1 ILE 24 HA -0.05 0.09 0.68 -0.75 4.18 4.15 3huhC1 ILE 24 HB 0.02 0.00 0.11 -0.04 1.89 1.98 3huhC1 ILE 24 HG12 -0.02 0.04 0.02 -0.04 1.49 1.49 3huhC1 ILE 24 HG13 -0.01 -0.05 0.00 -0.04 1.21 1.12 3huhC1 ILE 24 HG23 -0.02 0.01 -0.17 -0.04 0.93 0.71 3huhC1 ILE 24 HD13 0.01 0.01 0.01 -0.04 0.88 0.86 3huhC1 ASP 25 H -0.13 0.10 0.25 -0.55 8.40 8.07 3huhC1 ASP 25 HA -0.03 0.24 0.88 -0.75 4.63 4.96 3huhC1 ASP 25 HB2 -0.04 0.02 0.09 -0.04 2.71 2.73 3huhC1 ASP 25 HB3 -0.15 -0.04 0.15 -0.04 2.70 2.62 3huhC1 HIS 26 H -0.30 0.16 0.27 -0.55 8.41 7.99 3huhC1 HIS 26 HA -0.01 0.21 0.64 -0.75 4.63 4.73 3huhC1 HIS 26 HB2 -0.02 -0.00 0.17 -0.04 3.26 3.37 3huhC1 HIS 26 HB3 -0.06 0.08 -0.07 -0.04 3.20 3.11 3huhC1 HIS 26 HD2 -0.03 -0.03 -0.33 -0.04 6.97 6.54 3huhC1 HIS 26 HE1 -0.05 0.02 -0.05 -0.04 7.75 7.63 3huhC1 LEU 27 H 0.17 0.43 0.42 -0.55 8.37 8.85 3huhC1 LEU 27 HA 0.04 0.12 0.61 -0.75 4.35 4.36 3huhC1 LEU 27 HB2 0.03 0.01 0.10 -0.04 1.64 1.74 3huhC1 LEU 27 HB3 0.02 0.09 -0.05 -0.04 1.64 1.66 3huhC1 LEU 27 HG 0.13 -0.01 -0.03 -0.04 1.64 1.69 3huhC1 LEU 27 HD13 0.08 -0.00 -0.35 -0.04 0.93 0.61 3huhC1 LEU 27 HD23 0.07 0.01 -0.11 -0.04 0.89 0.81 3huhC1 VAL 28 H 0.00 0.19 0.16 -0.55 8.24 8.04 3huhC1 VAL 28 HA -0.03 0.35 1.15 -0.75 4.13 4.84 3huhC1 VAL 28 HB -0.15 -0.05 0.08 -0.04 2.12 1.95 3huhC1 VAL 28 HG13 -0.62 0.01 -0.30 -0.04 0.97 0.02 3huhC1 VAL 28 HG23 -0.10 0.01 -0.13 -0.04 0.95 0.69 3huhC1 LEU 29 H 0.01 0.70 0.30 -0.55 8.37 8.84 3huhC1 LEU 29 HA 0.02 0.12 0.86 -0.75 4.35 4.60 3huhC1 LEU 29 HB2 0.05 0.05 0.09 -0.04 1.64 1.78 3huhC1 LEU 29 HB3 0.07 -0.05 -0.10 -0.04 1.64 1.52 3huhC1 LEU 29 HG 0.06 0.02 -0.18 -0.04 1.64 1.51 3huhC1 LEU 29 HD13 0.07 -0.01 -0.09 -0.04 0.93 0.85 3huhC1 LEU 29 HD23 0.07 0.01 -0.04 -0.04 0.89 0.89 3huhC1 THR 30 H 0.03 0.18 0.08 -0.55 8.28 8.03 3huhC1 THR 30 HA 0.09 0.37 0.89 -0.75 4.39 4.99 3huhC1 THR 30 HB 0.03 -0.11 -0.02 -0.04 4.32 4.19 3huhC1 THR 30 HG23 0.06 0.04 -0.20 -0.04 1.22 1.08 3huhC1 VAL 31 H 0.08 0.64 0.24 -0.55 8.24 8.65 3huhC1 VAL 31 HA 0.05 0.18 1.01 -0.75 4.13 4.62 3huhC1 VAL 31 HB 0.07 -0.14 -0.03 -0.04 2.12 1.98 3huhC1 VAL 31 HG13 0.10 0.01 -0.30 -0.04 0.97 0.74 3huhC1 VAL 31 HG23 0.08 0.02 -0.32 -0.04 0.95 0.68 3huhC1 SER 32 H 0.03 0.11 0.12 -0.55 8.46 8.19 3huhC1 SER 32 HA 0.03 0.16 0.53 -0.75 4.49 4.45 3huhC1 SER 32 HB2 0.02 0.08 0.11 -0.04 3.95 4.11 3huhC1 SER 32 HB3 0.02 -0.06 0.11 -0.04 3.93 3.96 3huhC1 ASP 33 H 0.04 0.08 -0.10 -0.55 8.40 7.87 3huhC1 ASP 33 HA 0.04 0.21 0.74 -0.75 4.63 4.86 3huhC1 ASP 33 HB2 0.02 0.18 -0.17 -0.04 2.71 2.70 3huhC1 ASP 33 HB3 0.03 -0.05 0.09 -0.04 2.70 2.72 3huhC1 ILE 34 H 0.05 0.28 0.03 -0.55 8.25 8.06 3huhC1 ILE 34 HA 0.08 0.06 0.27 -0.75 4.18 3.84 3huhC1 ILE 34 HB 0.05 0.00 0.10 -0.04 1.89 2.00 3huhC1 ILE 34 HG12 0.05 -0.03 0.01 -0.04 1.49 1.47 3huhC1 ILE 34 HG13 0.05 0.13 -0.01 -0.04 1.21 1.34 3huhC1 ILE 34 HG23 0.06 0.03 -0.15 -0.04 0.93 0.83 3huhC1 ILE 34 HD13 0.08 -0.01 -0.26 -0.04 0.88 0.65 3huhC1 SER 35 H 0.04 0.14 -0.10 -0.55 8.46 8.00 3huhC1 SER 35 HA 0.05 0.10 0.38 -0.75 4.49 4.27 3huhC1 SER 35 HB2 0.03 -0.02 0.04 -0.04 3.95 3.96 3huhC1 SER 35 HB3 0.03 0.08 0.01 -0.04 3.93 4.01 3huhC1 THR 36 H 0.05 0.08 -0.27 -0.55 8.28 7.58 3huhC1 THR 36 HA 0.05 0.10 0.40 -0.75 4.39 4.19 3huhC1 THR 36 HB 0.04 0.05 0.10 -0.04 4.32 4.46 3huhC1 THR 36 HG23 0.02 0.02 -0.04 -0.04 1.22 1.18 3huhC1 THR 37 H 0.09 0.44 -0.17 -0.55 8.28 8.09 3huhC1 THR 37 HA 0.19 -0.00 0.45 -0.75 4.39 4.27 3huhC1 THR 37 HB 0.15 0.13 0.12 -0.04 4.32 4.68 3huhC1 THR 37 HG23 0.33 -0.01 -0.17 -0.04 1.22 1.34 3huhC1 ILE 38 H 0.13 0.72 -0.01 -0.55 8.25 8.54 3huhC1 ILE 38 HA 0.20 -0.01 0.34 -0.75 4.18 3.96 3huhC1 ILE 38 HB 0.08 0.07 0.13 -0.04 1.89 2.14 3huhC1 ILE 38 HG12 0.11 -0.04 -0.05 -0.04 1.49 1.47 3huhC1 ILE 38 HG13 0.10 0.14 0.01 -0.04 1.21 1.43 3huhC1 ILE 38 HG23 0.07 -0.00 -0.13 -0.04 0.93 0.83 3huhC1 ILE 38 HD13 0.05 -0.02 -0.09 -0.04 0.88 0.78 3huhC1 ARG 39 H 0.10 0.57 -0.18 -0.55 8.46 8.39 3huhC1 ARG 39 HA 0.04 0.01 0.37 -0.75 4.34 4.01 3huhC1 ARG 39 HB2 0.07 0.12 0.15 -0.04 1.90 2.21 3huhC1 ARG 39 HB3 0.04 -0.01 0.03 -0.04 1.80 1.82 3huhC1 ARG 39 HG2 0.03 -0.04 0.03 -0.04 1.67 1.65 3huhC1 ARG 39 HG3 0.05 0.28 0.13 -0.04 1.67 2.09 3huhC1 ARG 39 HD2 0.05 -0.06 -0.01 -0.04 3.22 3.15 3huhC1 ARG 39 HD3 0.03 0.01 -0.01 -0.04 3.22 3.21 3huhC1 PHE 40 H 0.19 0.41 -0.18 -0.55 8.34 8.21 3huhC1 PHE 40 HA -0.11 0.07 0.45 -0.75 4.62 4.27 3huhC1 PHE 40 HB2 -0.11 0.03 0.18 -0.04 3.15 3.21 3huhC1 PHE 40 HB3 -0.16 0.06 0.25 -0.04 3.06 3.17 3huhC1 PHE 40 HD2 -0.79 0.02 -0.02 -0.04 7.28 6.45 3huhC1 PHE 40 HE2 -0.43 0.02 -0.08 -0.04 7.38 6.85 3huhC1 PHE 40 HZ -0.20 0.02 -0.21 -0.04 7.32 6.90 3huhC1 TYR 41 H 0.22 0.55 -0.01 -0.55 8.29 8.51 3huhC1 TYR 41 HA -0.53 -0.03 0.45 -0.75 4.56 3.69 3huhC1 TYR 41 HB2 0.08 0.09 0.05 -0.04 3.06 3.24 3huhC1 TYR 41 HB3 -0.08 -0.04 -0.06 -0.04 2.98 2.76 3huhC1 TYR 41 HD2 -0.24 0.13 -0.02 -0.04 7.15 6.97 3huhC1 TYR 41 HE2 0.18 -0.04 -0.07 -0.04 6.85 6.87 3huhC1 GLU 42 H 0.04 0.60 -0.20 -0.55 8.60 8.49 3huhC1 GLU 42 HA 0.03 0.25 0.48 -0.75 4.29 4.30 3huhC1 GLU 42 HB2 0.02 0.02 0.12 -0.04 2.09 2.20 3huhC1 GLU 42 HB3 0.02 -0.00 0.01 -0.04 1.99 1.98 3huhC1 GLU 42 HG2 0.10 0.04 -0.15 -0.04 2.34 2.29 3huhC1 GLU 42 HG3 0.09 0.16 0.02 -0.04 2.34 2.57 3huhC1 GLU 43 H -0.10 0.51 -0.01 -0.55 8.60 8.45 3huhC1 GLU 43 HA -0.09 0.08 0.54 -0.75 4.29 4.07 3huhC1 GLU 43 HB2 -0.10 0.17 0.21 -0.04 2.09 2.33 3huhC1 GLU 43 HB3 -0.09 -0.01 0.01 -0.04 1.99 1.86 3huhC1 GLU 43 HG2 -0.04 -0.02 0.04 -0.04 2.34 2.28 3huhC1 GLU 43 HG3 -0.03 -0.05 0.06 -0.04 2.34 2.28 3huhC1 VAL 44 H -0.44 0.58 0.03 -0.55 8.24 7.87 3huhC1 VAL 44 HA -0.26 0.17 0.68 -0.75 4.13 3.96 3huhC1 VAL 44 HB -1.17 -0.03 0.10 -0.04 2.12 0.98 3huhC1 VAL 44 HG13 -0.34 -0.01 -0.13 -0.04 0.97 0.44 3huhC1 VAL 44 HG23 -0.46 0.01 0.04 -0.04 0.95 0.50 3huhC1 LEU 45 H -0.61 0.17 0.05 -0.55 8.37 7.44 3huhC1 LEU 45 HA -0.38 0.12 0.56 -0.75 4.35 3.89 3huhC1 LEU 45 HB2 -1.11 0.08 0.15 -0.04 1.64 0.72 3huhC1 LEU 45 HB3 -1.54 -0.04 0.04 -0.04 1.64 0.06 3huhC1 LEU 45 HG -0.67 -0.06 -0.07 -0.04 1.64 0.80 3huhC1 LEU 45 HD13 -0.32 0.01 -0.10 -0.04 0.93 0.48 3huhC1 LEU 45 HD23 -0.67 -0.02 -0.17 -0.04 0.89 -0.00 3huhC1 GLY 46 H -0.23 0.17 -0.46 -0.55 8.43 7.36 3huhC1 GLY 46 HA2 -0.04 0.21 0.32 -0.51 4.01 4.00 3huhC1 GLY 46 HA3 -0.01 -0.02 0.45 -0.51 4.01 3.92 3huhC1 PHE 47 H -0.06 0.32 -0.17 -0.55 8.34 7.87 3huhC1 PHE 47 HA 0.04 0.15 0.46 -0.75 4.62 4.52 3huhC1 PHE 47 HB2 0.05 -0.10 -0.29 -0.04 3.15 2.78 3huhC1 PHE 47 HB3 0.07 -0.07 -0.11 -0.04 3.06 2.91 3huhC1 PHE 47 HD2 -0.10 0.00 -0.26 -0.04 7.28 6.88 3huhC1 PHE 47 HE2 -0.59 -0.01 -0.11 -0.04 7.38 6.62 3huhC1 PHE 47 HZ -2.10 -0.04 -0.12 -0.04 7.32 5.02 3huhC1 SER 48 H 0.15 0.48 0.28 -0.55 8.46 8.81 3huhC1 SER 48 HA 0.08 0.15 0.96 -0.75 4.49 4.93 3huhC1 SER 48 HB2 0.02 0.03 0.03 -0.04 3.95 4.00 3huhC1 SER 48 HB3 0.05 0.08 -0.01 -0.04 3.93 4.00 3huhC1 ALA 49 H 0.05 0.15 0.13 -0.55 8.40 8.18 3huhC1 ALA 49 HA 0.05 0.25 0.80 -0.75 4.34 4.68 3huhC1 ALA 49 HB3 0.04 -0.02 0.06 -0.04 1.41 1.46 3huhC1 VAL 50 H -0.04 0.63 0.45 -0.55 8.24 8.74 3huhC1 VAL 50 HA -0.16 0.16 0.89 -0.75 4.13 4.27 3huhC1 VAL 50 HB -0.48 0.02 -0.03 -0.04 2.12 1.59 3huhC1 VAL 50 HG13 -0.09 0.03 -0.22 -0.04 0.97 0.65 3huhC1 VAL 50 HG23 -0.18 0.01 -0.11 -0.04 0.95 0.63 3huhC1 THR 51 H -0.26 0.19 0.15 -0.55 8.28 7.80 3huhC1 THR 51 HA -0.15 0.34 1.07 -0.75 4.39 4.91 3huhC1 THR 51 HB -0.10 -0.05 0.10 -0.04 4.32 4.23 3huhC1 THR 51 HG23 -0.03 0.05 -0.13 -0.04 1.22 1.07 3huhC1 PHE 52 H 0.05 0.80 0.23 -0.55 8.34 8.87 3huhC1 PHE 52 HA -0.01 0.15 0.82 -0.75 4.62 4.82 3huhC1 PHE 52 HB2 -0.01 0.06 0.01 -0.04 3.15 3.16 3huhC1 PHE 52 HB3 -0.02 -0.12 0.14 -0.04 3.06 3.03 3huhC1 PHE 52 HD2 -0.02 0.01 -0.15 -0.04 7.28 7.08 3huhC1 PHE 52 HE2 -0.03 -0.02 -0.15 -0.04 7.38 7.14 3huhC1 PHE 52 HZ -0.05 0.01 -0.15 -0.04 7.32 7.09 3huhC1 LYS 53 H 0.19 0.12 0.14 -0.55 8.42 8.31 3huhC1 LYS 53 HA 0.05 0.05 0.42 -0.75 4.32 4.09 3huhC1 LYS 53 HB2 0.06 0.03 0.16 -0.04 1.87 2.08 3huhC1 LYS 53 HB3 0.04 0.05 0.03 -0.04 1.79 1.87 3huhC1 LYS 53 HG2 0.02 -0.00 0.07 -0.04 1.46 1.50 3huhC1 LYS 53 HG3 0.03 -0.01 0.12 -0.04 1.46 1.56 3huhC1 LYS 53 HD2 0.02 0.01 0.04 -0.04 1.69 1.72 3huhC1 LYS 53 HD3 0.01 0.03 0.02 -0.04 1.68 1.70 3huhC1 LYS 53 HE2 0.01 0.00 0.02 -0.04 2.99 2.99 3huhC1 LYS 53 HE3 0.01 -0.01 0.03 -0.04 2.99 2.99 3huhC1 GLN 54 H 0.02 0.15 0.19 -0.55 8.47 8.28 3huhC1 GLN 54 HA 0.01 0.03 0.35 -0.75 4.36 3.99 3huhC1 GLN 54 HB2 0.02 0.15 0.19 -0.04 2.15 2.47 3huhC1 GLN 54 HB3 0.00 0.01 0.15 -0.04 2.02 2.14 3huhC1 GLN 54 HG2 0.02 -0.09 -0.64 -0.04 2.40 1.64 3huhC1 GLN 54 HG3 -0.00 0.06 -0.10 -0.04 2.39 2.31 3huhC1 GLN 54 HE21 0.00 -0.00 -0.00 -0.04 6.97 6.93 3huhC1 GLN 54 HE22 -0.00 0.05 -0.02 -0.04 7.69 7.68 3huhC1 ASN 55 H 0.03 0.12 -0.37 -0.55 8.53 7.77 3huhC1 ASN 55 HA 0.02 0.05 0.26 -0.75 4.76 4.33 3huhC1 ASN 55 HB2 0.01 -0.09 -0.19 -0.04 2.88 2.57 3huhC1 ASN 55 HB3 0.01 0.19 0.18 -0.04 2.79 3.13 3huhC1 ASN 55 HD21 0.01 -0.05 0.03 -0.04 7.03 6.98 3huhC1 ASN 55 HD22 0.01 0.02 0.06 -0.04 7.74 7.79 3huhC1 ARG 56 H 0.07 0.35 -0.45 -0.55 8.46 7.88 3huhC1 ARG 56 HA 0.04 0.06 0.51 -0.75 4.34 4.20 3huhC1 ARG 56 HB2 0.16 -0.06 0.00 -0.04 1.90 1.96 3huhC1 ARG 56 HB3 0.10 0.01 0.01 -0.04 1.80 1.88 3huhC1 ARG 56 HG2 -0.02 0.00 0.02 -0.04 1.67 1.63 3huhC1 ARG 56 HG3 0.01 0.03 -0.10 -0.04 1.67 1.58 3huhC1 ARG 56 HD2 -0.01 -0.03 -0.03 -0.04 3.22 3.11 3huhC1 ARG 56 HD3 0.04 0.39 0.01 -0.04 3.22 3.62 3huhC1 LYS 57 H 0.09 0.20 0.29 -0.55 8.42 8.44 3huhC1 LYS 57 HA 0.07 0.39 1.20 -0.75 4.32 5.22 3huhC1 LYS 57 HB2 0.07 -0.08 0.11 -0.04 1.87 1.93 3huhC1 LYS 57 HB3 0.06 -0.01 0.06 -0.04 1.79 1.85 3huhC1 LYS 57 HG2 0.04 0.16 -0.16 -0.04 1.46 1.46 3huhC1 LYS 57 HG3 0.04 -0.11 -0.05 -0.04 1.46 1.30 3huhC1 LYS 57 HD2 0.01 -0.03 -0.11 -0.04 1.69 1.51 3huhC1 LYS 57 HD3 -0.01 0.10 -0.18 -0.04 1.68 1.55 3huhC1 LYS 57 HE2 0.01 -0.08 -0.08 -0.04 2.99 2.80 3huhC1 LYS 57 HE3 -0.01 -0.02 -0.10 -0.04 2.99 2.82 3huhC1 ALA 58 H 0.06 0.54 0.42 -0.55 8.40 8.88 3huhC1 ALA 58 HA 0.11 0.18 0.84 -0.75 4.34 4.72 3huhC1 ALA 58 HB3 0.26 0.00 -0.13 -0.04 1.41 1.50 3huhC1 LEU 59 H 0.08 0.59 0.31 -0.55 8.37 8.80 3huhC1 LEU 59 HA 0.09 0.22 0.86 -0.75 4.35 4.77 3huhC1 LEU 59 HB2 0.09 -0.04 0.15 -0.04 1.64 1.80 3huhC1 LEU 59 HB3 0.26 0.04 -0.10 -0.04 1.64 1.79 3huhC1 LEU 59 HG 0.10 -0.05 -0.28 -0.04 1.64 1.37 3huhC1 LEU 59 HD13 0.00 -0.01 -0.13 -0.04 0.93 0.75 3huhC1 LEU 59 HD23 0.20 0.01 -0.20 -0.04 0.89 0.85 3huhC1 ILE 60 H 0.03 0.74 0.30 -0.55 8.25 8.77 3huhC1 ILE 60 HA -0.17 0.24 1.13 -0.75 4.18 4.62 3huhC1 ILE 60 HB -0.02 0.03 0.11 -0.04 1.89 1.96 3huhC1 ILE 60 HG12 -0.02 0.05 -0.12 -0.04 1.49 1.35 3huhC1 ILE 60 HG13 0.02 -0.08 -0.24 -0.04 1.21 0.87 3huhC1 ILE 60 HG23 -0.10 0.03 -0.10 -0.04 0.93 0.72 3huhC1 ILE 60 HD13 0.02 -0.00 -0.09 -0.04 0.88 0.77 3huhC1 PHE 61 H -0.56 0.66 0.23 -0.55 8.34 8.13 3huhC1 PHE 61 HA -0.16 0.09 0.54 -0.75 4.62 4.34 3huhC1 PHE 61 HB2 -0.31 0.01 0.01 -0.04 3.15 2.82 3huhC1 PHE 61 HB3 -1.08 0.08 -0.18 -0.04 3.06 1.84 3huhC1 PHE 61 HD2 -0.62 -0.01 -0.36 -0.04 7.28 6.25 3huhC1 PHE 61 HE2 -0.04 -0.02 -0.17 -0.04 7.38 7.11 3huhC1 PHE 61 HZ 0.18 -0.00 -0.16 -0.04 7.32 7.30 3huhC1 GLY 62 H 0.06 0.14 0.14 -0.55 8.43 8.21 3huhC1 GLY 62 HA2 0.01 0.04 0.37 -0.51 4.01 3.92 3huhC1 GLY 62 HA3 0.02 -0.01 0.42 -0.51 4.01 3.93 3huhC1 ALA 63 H -0.09 0.09 0.19 -0.55 8.40 8.04 3huhC1 ALA 63 HA -0.11 0.20 0.89 -0.75 4.34 4.57 3huhC1 ALA 63 HB3 -0.05 -0.01 0.14 -0.04 1.41 1.45 3huhC1 GLN 64 H -0.49 0.64 -0.01 -0.55 8.47 8.05 3huhC1 GLN 64 HA -0.19 0.28 0.93 -0.75 4.36 4.63 3huhC1 GLN 64 HB2 -0.80 -0.07 0.00 -0.04 2.15 1.25 3huhC1 GLN 64 HB3 -0.23 -0.02 0.12 -0.04 2.02 1.84 3huhC1 GLN 64 HG2 -0.07 0.24 0.07 -0.04 2.40 2.60 3huhC1 GLN 64 HG3 -0.12 -0.18 -0.43 -0.04 2.39 1.63 3huhC1 GLN 64 HE21 0.09 -0.12 0.00 -0.04 6.97 6.91 3huhC1 GLN 64 HE22 0.02 0.46 0.01 -0.04 7.69 8.14 3huhC1 LYS 65 H -0.14 0.43 0.39 -0.55 8.42 8.54 3huhC1 LYS 65 HA -0.29 0.20 0.66 -0.75 4.32 4.14 3huhC1 LYS 65 HB2 -0.02 -0.01 -0.04 -0.04 1.87 1.76 3huhC1 LYS 65 HB3 -0.12 0.10 -0.25 -0.04 1.79 1.48 3huhC1 LYS 65 HG2 -0.04 0.03 -0.11 -0.04 1.46 1.29 3huhC1 LYS 65 HG3 -0.04 -0.09 -0.35 -0.04 1.46 0.95 3huhC1 LYS 65 HD2 0.07 -0.03 -0.21 -0.04 1.69 1.48 3huhC1 LYS 65 HD3 0.00 0.04 -0.17 -0.04 1.68 1.50 3huhC1 LYS 65 HE2 -0.28 0.01 -0.13 -0.04 2.99 2.55 3huhC1 LYS 65 HE3 -0.33 -0.04 -0.15 -0.04 2.99 2.43 3huhC1 ILE 66 H 0.07 0.62 0.32 -0.55 8.25 8.71 3huhC1 ILE 66 HA 0.12 0.18 1.11 -0.75 4.18 4.84 3huhC1 ILE 66 HB 0.08 -0.06 0.17 -0.04 1.89 2.04 3huhC1 ILE 66 HG12 0.25 0.02 -0.09 -0.04 1.49 1.63 3huhC1 ILE 66 HG13 0.45 -0.02 -0.30 -0.04 1.21 1.30 3huhC1 ILE 66 HG23 0.04 -0.00 -0.17 -0.04 0.93 0.76 3huhC1 ILE 66 HD13 0.25 -0.01 -0.12 -0.04 0.88 0.97 3huhC1 ASN 67 H 0.06 0.47 0.30 -0.55 8.53 8.82 3huhC1 ASN 67 HA 0.08 0.11 0.81 -0.75 4.76 5.00 3huhC1 ASN 67 HB2 0.00 -0.05 0.06 -0.04 2.88 2.86 3huhC1 ASN 67 HB3 0.09 0.09 0.02 -0.04 2.79 2.95 3huhC1 ASN 67 HD21 -0.59 0.01 -0.10 -0.04 7.03 6.30 3huhC1 ASN 67 HD22 -0.12 -0.01 -0.11 -0.04 7.74 7.46 3huhC1 LEU 68 H 0.14 0.65 0.40 -0.55 8.37 9.01 3huhC1 LEU 68 HA 0.11 0.24 1.10 -0.75 4.35 5.05 3huhC1 LEU 68 HB2 0.11 0.01 0.07 -0.04 1.64 1.79 3huhC1 LEU 68 HB3 0.11 -0.08 -0.04 -0.04 1.64 1.58 3huhC1 LEU 68 HG 0.08 0.08 -0.20 -0.04 1.64 1.56 3huhC1 LEU 68 HD13 0.10 -0.03 -0.14 -0.04 0.93 0.82 3huhC1 LEU 68 HD23 0.06 0.00 -0.16 -0.04 0.89 0.75 3huhC1 HIS 69 H 0.18 0.67 0.35 -0.55 8.41 9.07 3huhC1 HIS 69 HA 0.03 0.15 0.91 -0.75 4.63 4.97 3huhC1 HIS 69 HB2 0.03 -0.06 0.04 -0.04 3.26 3.24 3huhC1 HIS 69 HB3 0.03 0.11 -0.00 -0.04 3.20 3.29 3huhC1 HIS 69 HD2 0.02 0.02 -0.15 -0.04 6.97 6.81 3huhC1 HIS 69 HE1 0.00 -0.02 -0.11 -0.04 7.75 7.58 3huhC1 GLN 70 H 0.04 0.16 0.05 -0.55 8.47 8.17 3huhC1 GLN 70 HA 0.07 0.31 0.67 -0.75 4.36 4.64 3huhC1 GLN 70 HB2 0.04 -0.14 -0.01 -0.04 2.15 2.01 3huhC1 GLN 70 HB3 0.03 0.06 0.10 -0.04 2.02 2.17 3huhC1 GLN 70 HG2 0.03 0.08 0.07 -0.04 2.40 2.54 3huhC1 GLN 70 HG3 0.04 0.08 -0.21 -0.04 2.39 2.25 3huhC1 GLN 70 HE21 0.02 -0.04 0.07 -0.04 6.97 6.99 3huhC1 GLN 70 HE22 0.02 0.07 0.07 -0.04 7.69 7.81 3huhC1 GLU 76 HA 0.04 -0.18 0.05 -0.75 4.29 3.44 3huhC1 GLU 76 HB2 0.02 -0.01 0.00 -0.04 2.09 2.06 3huhC1 GLU 76 HB3 0.02 -0.03 -0.02 -0.04 1.99 1.92 3huhC1 GLU 76 HG2 0.02 0.00 0.03 -0.04 2.34 2.35 3huhC1 GLU 76 HG3 0.01 -0.01 0.01 -0.04 2.34 2.31 3huhC1 PRO 77 HA 0.03 0.04 0.32 -0.51 4.44 4.32 3huhC1 PRO 77 HB2 0.02 0.04 0.02 -0.04 2.28 2.32 3huhC1 PRO 77 HB3 0.02 0.01 0.07 -0.04 2.02 2.08 3huhC1 PRO 77 HG2 0.03 -0.00 -0.02 -0.04 2.03 2.00 3huhC1 PRO 77 HG3 0.02 0.00 0.04 -0.04 2.03 2.05 3huhC1 PRO 77 HD2 0.03 0.09 0.38 -0.04 3.68 4.14 3huhC1 PRO 77 HD3 0.02 0.06 0.10 -0.04 3.65 3.78 3huhC1 LYS 78 H 0.03 0.25 0.13 -0.55 8.42 8.27 3huhC1 LYS 78 HA 0.02 0.12 0.59 -0.75 4.32 4.29 3huhC1 LYS 78 HB2 0.04 -0.14 0.07 -0.04 1.87 1.80 3huhC1 LYS 78 HB3 0.10 0.13 -0.25 -0.04 1.79 1.72 3huhC1 LYS 78 HG2 0.04 -0.11 -0.09 -0.04 1.46 1.26 3huhC1 LYS 78 HG3 0.03 0.30 -0.23 -0.04 1.46 1.52 3huhC1 LYS 78 HD2 0.07 -0.05 -0.12 -0.04 1.69 1.55 3huhC1 LYS 78 HD3 0.08 0.04 -0.19 -0.04 1.68 1.57 3huhC1 LYS 78 HE2 0.03 -0.04 -0.04 -0.04 2.99 2.90 3huhC1 LYS 78 HE3 0.03 0.07 -0.05 -0.04 2.99 3.00 3huhC1 ALA 79 H -0.00 0.09 0.07 -0.55 8.40 8.01 3huhC1 ALA 79 HA 0.00 0.06 0.40 -0.75 4.34 4.05 3huhC1 ALA 79 HB3 -0.00 0.00 -0.01 -0.04 1.41 1.36 3huhC1 SER 80 H 0.00 0.10 0.15 -0.55 8.46 8.17 3huhC1 SER 80 HA 0.01 0.11 0.42 -0.75 4.49 4.28 3huhC1 SER 80 HB2 0.00 0.01 0.13 -0.04 3.95 4.05 3huhC1 SER 80 HB3 0.00 -0.04 0.11 -0.04 3.93 3.96 3huhC1 ARG 81 H 0.01 -0.04 -0.38 -0.55 8.46 7.50 3huhC1 ARG 81 HA 0.01 0.26 0.72 -0.75 4.34 4.58 3huhC1 ARG 81 HB2 0.01 -0.07 0.08 -0.04 1.90 1.88 3huhC1 ARG 81 HB3 0.01 0.05 0.01 -0.04 1.80 1.83 3huhC1 ARG 81 HG2 0.01 0.08 -0.08 -0.04 1.67 1.63 3huhC1 ARG 81 HG3 0.01 -0.11 -0.62 -0.04 1.67 0.90 3huhC1 ARG 81 HD2 0.00 -0.00 -0.07 -0.04 3.22 3.11 3huhC1 ARG 81 HD3 0.00 -0.04 -0.05 -0.04 3.22 3.09 3huhC1 PRO 82 HA 0.01 -0.08 0.40 -0.51 4.44 4.27 3huhC1 PRO 82 HB2 0.03 0.04 0.03 -0.04 2.28 2.35 3huhC1 PRO 82 HB3 0.04 -0.03 0.01 -0.04 2.02 2.00 3huhC1 PRO 82 HG2 0.04 0.06 -0.03 -0.04 2.03 2.06 3huhC1 PRO 82 HG3 0.03 -0.05 -0.03 -0.04 2.03 1.94 3huhC1 PRO 82 HD2 0.02 0.10 0.04 -0.04 3.68 3.80 3huhC1 PRO 82 HD3 0.02 0.32 -0.43 -0.04 3.65 3.52 3huhC1 THR 83 H 0.02 0.07 0.18 -0.55 8.28 8.00 3huhC1 THR 83 HA 0.02 0.22 0.86 -0.75 4.39 4.74 3huhC1 THR 83 HB 0.01 -0.10 0.09 -0.04 4.32 4.28 3huhC1 THR 83 HG23 0.01 0.04 -0.16 -0.04 1.22 1.07 3huhC1 PRO 84 HA 0.03 0.17 0.65 -0.51 4.44 4.78 3huhC1 PRO 84 HB2 0.02 0.07 0.09 -0.04 2.28 2.42 3huhC1 PRO 84 HB3 0.03 -0.18 0.16 -0.04 2.02 1.99 3huhC1 PRO 84 HG2 0.02 0.03 -0.07 -0.04 2.03 1.97 3huhC1 PRO 84 HG3 0.03 0.06 -0.29 -0.04 2.03 1.79 3huhC1 PRO 84 HD2 0.02 0.13 0.16 -0.04 3.68 3.95 3huhC1 PRO 84 HD3 0.02 0.17 -0.01 -0.04 3.65 3.79 3huhC1 GLY 85 H 0.03 -0.01 0.21 -0.55 8.43 8.11 3huhC1 GLY 85 HA2 0.01 -0.21 0.00 -0.51 4.01 3.31 3huhC1 GLY 85 HA3 0.01 0.34 0.39 -0.51 4.01 4.23 3huhC1 SER 86 H 0.02 0.22 -0.12 -0.55 8.46 8.03 3huhC1 SER 86 HA 0.01 0.22 0.68 -0.75 4.49 4.64 3huhC1 SER 86 HB2 0.01 -0.04 0.14 -0.04 3.95 4.02 3huhC1 SER 86 HB3 0.01 0.05 -0.04 -0.04 3.93 3.91 3huhC1 ALA 87 H 0.03 -0.07 -0.13 -0.55 8.40 7.68 3huhC1 ALA 87 HA 0.02 0.21 0.81 -0.75 4.34 4.63 3huhC1 ALA 87 HB3 0.05 -0.02 0.01 -0.04 1.41 1.42 3huhC1 ASP 88 H 0.01 0.23 0.05 -0.55 8.40 8.15 3huhC1 ASP 88 HA 0.04 0.18 0.79 -0.75 4.63 4.88 3huhC1 ASP 88 HB2 0.02 0.06 -0.14 -0.04 2.71 2.61 3huhC1 ASP 88 HB3 0.01 -0.01 0.18 -0.04 2.70 2.84 3huhC1 LEU 89 H 0.00 0.70 0.24 -0.55 8.37 8.77 3huhC1 LEU 89 HA -0.12 0.19 1.02 -0.75 4.35 4.69 3huhC1 LEU 89 HB2 -0.26 -0.01 -0.05 -0.04 1.64 1.28 3huhC1 LEU 89 HB3 -0.41 0.03 -0.04 -0.04 1.64 1.19 3huhC1 LEU 89 HG 0.02 -0.08 -0.24 -0.04 1.64 1.30 3huhC1 LEU 89 HD13 0.14 0.00 -0.14 -0.04 0.93 0.89 3huhC1 LEU 89 HD23 -0.02 0.05 -0.18 -0.04 0.89 0.70 3huhC1 CYS 90 H -0.26 0.21 0.17 -0.55 8.50 8.07 3huhC1 CYS 90 HA -0.20 0.36 1.19 -0.75 4.58 5.17 3huhC1 CYS 90 HB2 -0.09 -0.01 -0.09 -0.04 2.97 2.74 3huhC1 CYS 90 HB3 -0.09 -0.04 0.08 -0.04 2.97 2.87 3huhC1 PHE 91 H -0.00 0.77 0.38 -0.55 8.34 8.93 3huhC1 PHE 91 HA 0.04 0.13 0.91 -0.75 4.62 4.95 3huhC1 PHE 91 HB2 -0.00 -0.01 0.05 -0.04 3.15 3.15 3huhC1 PHE 91 HB3 0.01 0.07 -0.03 -0.04 3.06 3.07 3huhC1 PHE 91 HD2 -0.04 0.03 -0.11 -0.04 7.28 7.11 3huhC1 PHE 91 HE2 0.03 -0.01 -0.16 -0.04 7.38 7.21 3huhC1 PHE 91 HZ 0.11 -0.03 -0.15 -0.04 7.32 7.20 3huhC1 ILE 92 H 0.21 0.14 0.17 -0.55 8.25 8.23 3huhC1 ILE 92 HA 0.09 0.29 0.94 -0.75 4.18 4.74 3huhC1 ILE 92 HB 0.17 -0.03 0.11 -0.04 1.89 2.10 3huhC1 ILE 92 HG12 0.15 -0.02 -0.09 -0.04 1.49 1.49 3huhC1 ILE 92 HG13 0.30 -0.02 -0.04 -0.04 1.21 1.41 3huhC1 ILE 92 HG23 0.18 -0.01 -0.12 -0.04 0.93 0.95 3huhC1 ILE 92 HD13 0.03 -0.00 -0.19 -0.04 0.88 0.67 3huhC1 THR 93 H 0.07 0.75 0.42 -0.55 8.28 8.97 3huhC1 THR 93 HA 0.07 0.17 0.93 -0.75 4.39 4.81 3huhC1 THR 93 HB 0.04 0.06 -0.08 -0.04 4.32 4.30 3huhC1 THR 93 HG23 0.02 0.06 -0.17 -0.04 1.22 1.08 3huhC1 SER 94 H 0.05 0.16 0.16 -0.55 8.46 8.29 3huhC1 SER 94 HA 0.05 0.15 0.70 -0.75 4.49 4.63 3huhC1 SER 94 HB2 0.03 0.02 0.09 -0.04 3.95 4.04 3huhC1 SER 94 HB3 0.05 0.01 0.05 -0.04 3.93 4.00 3huhC1 THR 95 H 0.03 -0.04 -0.10 -0.55 8.28 7.62 3huhC1 THR 95 HA 0.01 0.13 0.45 -0.75 4.39 4.23 3huhC1 THR 95 HB 0.00 -0.03 -0.06 -0.04 4.32 4.20 3huhC1 THR 95 HG23 -0.00 0.04 -0.11 -0.04 1.22 1.11 3huhC1 PRO 96 HA 0.01 0.07 0.43 -0.51 4.44 4.44 3huhC1 PRO 96 HB2 0.00 -0.11 0.14 -0.04 2.28 2.27 3huhC1 PRO 96 HB3 0.00 0.04 0.11 -0.04 2.02 2.14 3huhC1 PRO 96 HG2 0.01 0.05 0.10 -0.04 2.03 2.15 3huhC1 PRO 96 HG3 0.01 0.11 0.11 -0.04 2.03 2.22 3huhC1 PRO 96 HD2 0.00 0.07 0.19 -0.04 3.68 3.90 3huhC1 PRO 96 HD3 0.01 0.23 0.25 -0.04 3.65 4.10 3huhC1 ILE 97 H 0.00 0.19 0.20 -0.55 8.25 8.08 3huhC1 ILE 97 HA -0.01 0.13 0.29 -0.75 4.18 3.84 3huhC1 ILE 97 HB -0.01 0.06 0.16 -0.04 1.89 2.06 3huhC1 ILE 97 HG12 -0.03 0.00 -0.13 -0.04 1.49 1.29 3huhC1 ILE 97 HG13 -0.02 -0.05 -0.11 -0.04 1.21 0.99 3huhC1 ILE 97 HG23 -0.01 -0.00 -0.03 -0.04 0.93 0.84 3huhC1 ILE 97 HD13 -0.03 0.01 -0.01 -0.04 0.88 0.81 3huhC1 ASN 98 H -0.00 0.09 -0.24 -0.55 8.53 7.83 3huhC1 ASN 98 HA -0.00 0.11 0.46 -0.75 4.76 4.58 3huhC1 ASN 98 HB2 -0.00 -0.01 0.03 -0.04 2.88 2.85 3huhC1 ASN 98 HB3 -0.00 0.06 0.01 -0.04 2.79 2.81 3huhC1 ASN 98 HD21 0.00 0.03 -0.00 -0.04 7.03 7.02 3huhC1 ASN 98 HD22 0.00 0.02 -0.00 -0.04 7.74 7.72 3huhC1 ASP 99 H -0.00 0.27 -0.28 -0.55 8.40 7.84 3huhC1 ASP 99 HA -0.01 0.07 0.48 -0.75 4.63 4.42 3huhC1 ASP 99 HB2 -0.00 0.16 0.06 -0.04 2.71 2.88 3huhC1 ASP 99 HB3 -0.01 0.02 0.02 -0.04 2.70 2.69 3huhC1 VAL 100 H -0.01 0.33 -0.32 -0.55 8.24 7.69 3huhC1 VAL 100 HA -0.02 0.06 0.35 -0.75 4.13 3.77 3huhC1 VAL 100 HB -0.02 0.17 0.10 -0.04 2.12 2.33 3huhC1 VAL 100 HG13 -0.03 0.00 -0.16 -0.04 0.97 0.74 3huhC1 VAL 100 HG23 -0.01 0.03 -0.17 -0.04 0.95 0.76 3huhC1 VAL 101 H -0.01 0.48 -0.11 -0.55 8.24 8.05 3huhC1 VAL 101 HA -0.01 0.03 0.33 -0.75 4.13 3.73 3huhC1 VAL 101 HB -0.00 0.09 0.15 -0.04 2.12 2.32 3huhC1 VAL 101 HG13 0.00 -0.00 -0.12 -0.04 0.97 0.81 3huhC1 VAL 101 HG23 -0.01 0.06 0.02 -0.04 0.95 0.98 3huhC1 SER 102 H -0.01 0.39 -0.33 -0.55 8.46 7.96 3huhC1 SER 102 HA -0.01 0.02 0.45 -0.75 4.49 4.19 3huhC1 SER 102 HB2 -0.01 0.01 0.12 -0.04 3.95 4.03 3huhC1 SER 102 HB3 -0.01 0.12 0.14 -0.04 3.93 4.14 3huhC1 GLU 103 H -0.02 0.51 -0.13 -0.55 8.60 8.41 3huhC1 GLU 103 HA -0.02 0.01 0.44 -0.75 4.29 3.97 3huhC1 GLU 103 HB2 -0.04 -0.01 0.07 -0.04 2.09 2.07 3huhC1 GLU 103 HB3 -0.03 0.01 0.11 -0.04 1.99 2.04 3huhC1 GLU 103 HG2 -0.04 -0.02 0.18 -0.04 2.34 2.43 3huhC1 GLU 103 HG3 -0.05 0.05 -0.18 -0.04 2.34 2.12 3huhC1 ILE 104 H -0.03 0.53 -0.24 -0.55 8.25 7.96 3huhC1 ILE 104 HA -0.04 0.03 0.40 -0.75 4.18 3.82 3huhC1 ILE 104 HB -0.01 0.13 0.12 -0.04 1.89 2.08 3huhC1 ILE 104 HG12 -0.05 -0.04 -0.06 -0.04 1.49 1.30 3huhC1 ILE 104 HG13 -0.04 0.14 -0.02 -0.04 1.21 1.25 3huhC1 ILE 104 HG23 0.01 0.00 -0.26 -0.04 0.93 0.64 3huhC1 ILE 104 HD13 -0.01 -0.03 -0.16 -0.04 0.88 0.63 3huhC1 LEU 105 H -0.01 0.47 -0.09 -0.55 8.37 8.19 3huhC1 LEU 105 HA -0.00 0.15 0.44 -0.75 4.35 4.18 3huhC1 LEU 105 HB2 -0.01 0.07 0.18 -0.04 1.64 1.84 3huhC1 LEU 105 HB3 -0.00 -0.06 0.02 -0.04 1.64 1.55 3huhC1 LEU 105 HG 0.00 0.14 0.09 -0.04 1.64 1.82 3huhC1 LEU 105 HD13 0.00 -0.03 -0.02 -0.04 0.93 0.84 3huhC1 LEU 105 HD23 0.00 0.02 0.03 -0.04 0.89 0.90 3huhC1 GLN 106 H -0.01 0.59 -0.13 -0.55 8.47 8.37 3huhC1 GLN 106 HA -0.01 -0.00 0.41 -0.75 4.36 4.01 3huhC1 GLN 106 HB2 -0.02 0.10 0.12 -0.04 2.15 2.31 3huhC1 GLN 106 HB3 -0.01 -0.06 0.09 -0.04 2.02 1.99 3huhC1 GLN 106 HG2 -0.01 -0.07 0.05 -0.04 2.40 2.32 3huhC1 GLN 106 HG3 -0.01 0.19 0.11 -0.04 2.39 2.64 3huhC1 GLN 106 HE21 -0.01 -0.06 -0.07 -0.04 6.97 6.78 3huhC1 GLN 106 HE22 -0.01 0.02 -0.17 -0.04 7.69 7.49 3huhC1 ALA 107 H -0.02 0.33 -0.68 -0.55 8.40 7.48 3huhC1 ALA 107 HA -0.02 0.08 0.68 -0.75 4.34 4.33 3huhC1 ALA 107 HB3 -0.04 0.01 0.11 -0.04 1.41 1.45 3huhC1 GLY 108 H -0.01 0.55 -0.33 -0.55 8.43 8.09 3huhC1 GLY 108 HA2 0.00 0.01 0.29 -0.51 4.01 3.80 3huhC1 GLY 108 HA3 0.00 0.01 0.44 -0.51 4.01 3.96 3huhC1 ILE 109 H 0.00 0.37 -0.18 -0.55 8.25 7.90 3huhC1 ILE 109 HA 0.03 0.06 0.68 -0.75 4.18 4.19 3huhC1 ILE 109 HB 0.02 0.04 0.01 -0.04 1.89 1.92 3huhC1 ILE 109 HG12 0.11 -0.03 -0.06 -0.04 1.49 1.47 3huhC1 ILE 109 HG13 0.02 0.09 -0.24 -0.04 1.21 1.04 3huhC1 ILE 109 HG23 0.09 0.02 -0.09 -0.04 0.93 0.90 3huhC1 ILE 109 HD13 -0.02 -0.01 -0.02 -0.04 0.88 0.78 3huhC1 SER 110 H 0.02 0.10 0.16 -0.55 8.46 8.19 3huhC1 SER 110 HA 0.01 0.09 0.54 -0.75 4.49 4.38 3huhC1 SER 110 HB2 0.01 -0.05 0.06 -0.04 3.95 3.93 3huhC1 SER 110 HB3 0.01 0.05 -0.04 -0.04 3.93 3.90 3huhC1 ILE 111 H 0.02 0.15 0.13 -0.55 8.25 8.00 3huhC1 ILE 111 HA 0.04 0.21 0.83 -0.75 4.18 4.50 3huhC1 ILE 111 HB 0.02 -0.03 0.12 -0.04 1.89 1.97 3huhC1 ILE 111 HG12 0.02 0.01 -0.10 -0.04 1.49 1.39 3huhC1 ILE 111 HG13 0.02 0.05 -0.09 -0.04 1.21 1.14 3huhC1 ILE 111 HG23 0.05 0.01 -0.20 -0.04 0.93 0.74 3huhC1 ILE 111 HD13 0.01 0.01 -0.02 -0.04 0.88 0.84 3huhC1 VAL 112 H 0.07 0.57 0.28 -0.55 8.24 8.61 3huhC1 VAL 112 HA 0.01 0.05 0.41 -0.75 4.13 3.85 3huhC1 VAL 112 HB 0.08 -0.05 -0.09 -0.04 2.12 2.02 3huhC1 VAL 112 HG13 -0.05 -0.01 -0.11 -0.04 0.97 0.75 3huhC1 VAL 112 HG23 0.03 0.02 -0.12 -0.04 0.95 0.83 3huhC1 GLU 113 H 0.13 0.30 0.11 -0.55 8.60 8.59 3huhC1 GLU 113 HA 0.04 0.13 0.42 -0.75 4.29 4.13 3huhC1 GLU 113 HB2 -0.07 0.17 -0.24 -0.04 2.09 1.91 3huhC1 GLU 113 HB3 -0.03 -0.08 -0.13 -0.04 1.99 1.70 3huhC1 GLU 113 HG2 0.06 -0.05 -0.03 -0.04 2.34 2.28 3huhC1 GLU 113 HG3 -0.00 0.04 0.10 -0.04 2.34 2.44 3huhC1 GLY 114 H 0.06 0.14 0.06 -0.55 8.43 8.15 3huhC1 GLY 114 HA2 0.07 0.00 0.01 -0.51 4.01 3.59 3huhC1 GLY 114 HA3 0.10 0.21 0.95 -0.51 4.01 4.75 3huhC1 PRO 115 HA 0.01 0.42 0.49 -0.51 4.44 4.85 3huhC1 PRO 115 HB2 -0.00 -0.03 -0.07 -0.04 2.28 2.14 3huhC1 PRO 115 HB3 -0.01 0.02 -0.01 -0.04 2.02 1.98 3huhC1 PRO 115 HG2 0.01 0.01 0.12 -0.04 2.03 2.12 3huhC1 PRO 115 HG3 0.00 -0.01 0.06 -0.04 2.03 2.04 3huhC1 PRO 115 HD2 0.01 0.14 0.40 -0.04 3.68 4.19 3huhC1 PRO 115 HD3 0.01 0.07 0.18 -0.04 3.65 3.87 3huhC1 VAL 116 H 0.02 0.59 0.37 -0.55 8.24 8.67 3huhC1 VAL 116 HA 0.02 0.16 0.92 -0.75 4.13 4.48 3huhC1 VAL 116 HB 0.12 0.00 -0.02 -0.04 2.12 2.18 3huhC1 VAL 116 HG13 0.04 0.07 0.01 -0.04 0.97 1.04 3huhC1 VAL 116 HG23 0.06 -0.02 -0.18 -0.04 0.95 0.76 3huhC1 GLU 117 H 0.01 0.13 0.19 -0.55 8.60 8.38 3huhC1 GLU 117 HA -0.02 0.18 0.68 -0.75 4.29 4.38 3huhC1 GLU 117 HB2 0.01 -0.01 0.15 -0.04 2.09 2.19 3huhC1 GLU 117 HB3 -0.00 0.03 0.07 -0.04 1.99 2.05 3huhC1 GLU 117 HG2 0.00 0.01 0.04 -0.04 2.34 2.35 3huhC1 GLU 117 HG3 -0.00 0.00 0.04 -0.04 2.34 2.34 3huhC1 ARG 118 H -0.04 0.67 0.47 -0.55 8.46 9.01 3huhC1 ARG 118 HA 0.01 0.15 0.72 -0.75 4.34 4.47 3huhC1 ARG 118 HB2 -0.05 -0.05 -0.15 -0.04 1.90 1.61 3huhC1 ARG 118 HB3 -0.01 0.02 -0.07 -0.04 1.80 1.70 3huhC1 ARG 118 HG2 0.05 0.07 -0.66 -0.04 1.67 1.10 3huhC1 ARG 118 HG3 0.07 -0.05 -0.19 -0.04 1.67 1.46 3huhC1 ARG 118 HD2 0.07 -0.03 -0.02 -0.04 3.22 3.21 3huhC1 ARG 118 HD3 0.05 0.10 0.08 -0.04 3.22 3.41 3huhC1 THR 119 H -0.00 0.21 0.08 -0.55 8.28 8.02 3huhC1 THR 119 HA -0.01 0.09 0.80 -0.75 4.39 4.51 3huhC1 THR 119 HB 0.01 0.11 -0.02 -0.04 4.32 4.38 3huhC1 THR 119 HG23 0.01 -0.01 -0.08 -0.04 1.22 1.10 3huhC1 GLY 120 H -0.06 0.62 0.22 -0.55 8.43 8.66 3huhC1 GLY 120 HA2 -0.04 0.11 0.50 -0.51 4.01 4.07 3huhC1 GLY 120 HA3 -0.12 -0.02 0.26 -0.51 4.01 3.62 3huhC1 ALA 121 H 0.12 0.12 0.09 -0.55 8.40 8.19 3huhC1 ALA 121 HA 0.06 0.12 0.34 -0.75 4.34 4.10 3huhC1 ALA 121 HB3 0.09 0.01 0.08 -0.04 1.41 1.54 3huhC1 THR 122 H 0.31 -0.01 -0.22 -0.55 8.28 7.81 3huhC1 THR 122 HA 0.06 0.30 0.98 -0.75 4.39 4.97 3huhC1 THR 122 HB -0.04 0.02 0.14 -0.04 4.32 4.40 3huhC1 THR 122 HG23 -0.01 -0.00 -0.13 -0.04 1.22 1.04 3huhC1 GLY 123 H 0.23 0.24 -0.24 -0.55 8.43 8.11 3huhC1 GLY 123 HA2 0.10 0.07 0.26 -0.51 4.01 3.93 3huhC1 GLY 123 HA3 0.19 0.14 0.58 -0.51 4.01 4.40 3huhC1 GLU 124 H 0.08 0.13 0.16 -0.55 8.60 8.43 3huhC1 GLU 124 HA -0.02 0.19 0.64 -0.75 4.29 4.35 3huhC1 GLU 124 HB2 0.02 0.01 0.14 -0.04 2.09 2.21 3huhC1 GLU 124 HB3 0.04 -0.03 0.17 -0.04 1.99 2.13 3huhC1 GLU 124 HG2 0.01 -0.03 -0.04 -0.04 2.34 2.24 3huhC1 GLU 124 HG3 -0.02 0.03 -0.35 -0.04 2.34 1.95 3huhC1 ILE 125 H -0.11 0.70 0.46 -0.55 8.25 8.75 3huhC1 ILE 125 HA -0.23 0.19 0.88 -0.75 4.18 4.26 3huhC1 ILE 125 HB -0.32 -0.00 -0.17 -0.04 1.89 1.35 3huhC1 ILE 125 HG12 -0.17 0.05 -0.29 -0.04 1.49 1.05 3huhC1 ILE 125 HG13 -0.15 -0.02 -0.41 -0.04 1.21 0.59 3huhC1 ILE 125 HG23 -1.05 0.00 -0.31 -0.04 0.93 -0.47 3huhC1 ILE 125 HD13 -0.17 -0.01 -0.28 -0.04 0.88 0.37 3huhC1 MET 126 H -0.11 0.57 0.34 -0.55 8.47 8.73 3huhC1 MET 126 HA -0.05 0.17 0.80 -0.75 4.52 4.69 3huhC1 MET 126 HB2 -0.03 0.01 0.04 -0.04 2.15 2.13 3huhC1 MET 126 HB3 -0.04 -0.06 0.21 -0.04 2.03 2.10 3huhC1 MET 126 HG2 -0.01 -0.04 -0.06 -0.04 2.63 2.48 3huhC1 MET 126 HG3 -0.02 0.01 -0.16 -0.04 2.56 2.35 3huhC1 MET 126 HE3 -0.01 0.01 -0.08 -0.04 2.10 1.98 3huhC1 SER 127 H -0.06 0.71 0.28 -0.55 8.46 8.84 3huhC1 SER 127 HA -0.15 0.34 1.13 -0.75 4.49 5.06 3huhC1 SER 127 HB2 -0.17 0.04 -0.05 -0.04 3.95 3.73 3huhC1 SER 127 HB3 -0.53 0.03 -0.17 -0.04 3.93 3.22 3huhC1 ILE 128 H -0.20 0.63 0.36 -0.55 8.25 8.50 3huhC1 ILE 128 HA -0.01 0.15 0.97 -0.75 4.18 4.53 3huhC1 ILE 128 HB -0.03 -0.06 -0.04 -0.04 1.89 1.72 3huhC1 ILE 128 HG12 0.02 0.04 -0.02 -0.04 1.49 1.49 3huhC1 ILE 128 HG13 0.00 -0.04 -0.07 -0.04 1.21 1.06 3huhC1 ILE 128 HG23 -0.04 0.07 0.04 -0.04 0.93 0.95 3huhC1 ILE 128 HD13 0.03 0.02 -0.20 -0.04 0.88 0.69 3huhC1 TYR 129 H 0.19 0.69 0.35 -0.55 8.29 8.97 3huhC1 TYR 129 HA 0.02 0.34 1.23 -0.75 4.56 5.40 3huhC1 TYR 129 HB2 0.00 -0.11 0.13 -0.04 3.06 3.04 3huhC1 TYR 129 HB3 0.01 0.05 -0.03 -0.04 2.98 2.97 3huhC1 TYR 129 HD2 -0.00 0.06 -0.24 -0.04 7.15 6.93 3huhC1 TYR 129 HE2 -0.01 0.00 -0.19 -0.04 6.85 6.61 3huhC1 ILE 130 H 0.13 0.66 0.43 -0.55 8.25 8.93 3huhC1 ILE 130 HA 0.07 0.13 0.83 -0.75 4.18 4.46 3huhC1 ILE 130 HB 0.09 0.05 0.14 -0.04 1.89 2.13 3huhC1 ILE 130 HG12 0.10 0.06 -0.03 -0.04 1.49 1.58 3huhC1 ILE 130 HG13 0.16 -0.05 -0.37 -0.04 1.21 0.91 3huhC1 ILE 130 HG23 0.05 0.01 -0.29 -0.04 0.93 0.65 3huhC1 ILE 130 HD13 0.12 -0.00 -0.14 -0.04 0.88 0.81 3huhC1 ARG 131 H 0.01 0.27 0.21 -0.55 8.46 8.40 3huhC1 ARG 131 HA -0.01 0.32 1.09 -0.75 4.34 5.00 3huhC1 ARG 131 HB2 -0.05 -0.03 0.06 -0.04 1.90 1.84 3huhC1 ARG 131 HB3 -0.07 -0.02 0.01 -0.04 1.80 1.68 3huhC1 ARG 131 HG2 0.00 0.11 -0.17 -0.04 1.67 1.57 3huhC1 ARG 131 HG3 0.01 -0.12 -0.30 -0.04 1.67 1.22 3huhC1 ARG 131 HD2 -0.02 -0.03 -0.04 -0.04 3.22 3.08 3huhC1 ARG 131 HD3 -0.02 0.08 -0.01 -0.04 3.22 3.22 3huhC1 ASP 132 H -0.14 0.35 0.16 -0.55 8.40 8.22 3huhC1 ASP 132 HA -1.70 0.24 0.67 -0.75 4.63 3.08 3huhC1 ASP 132 HB2 -0.69 0.05 0.14 -0.04 2.71 2.16 3huhC1 ASP 132 HB3 -0.18 0.07 0.01 -0.04 2.70 2.56 3huhC1 PRO 133 HA -0.19 0.18 0.39 -0.51 4.44 4.32 3huhC1 PRO 133 HB2 -0.06 -0.10 -0.01 -0.04 2.28 2.07 3huhC1 PRO 133 HB3 -0.07 0.06 0.05 -0.04 2.02 2.02 3huhC1 PRO 133 HG2 -0.04 0.12 -0.05 -0.04 2.03 2.02 3huhC1 PRO 133 HG3 -0.20 0.13 0.08 -0.04 2.03 2.00 3huhC1 PRO 133 HD2 -0.33 0.03 0.19 -0.04 3.68 3.53 3huhC1 PRO 133 HD3 -1.58 0.19 0.23 -0.04 3.65 2.44 3huhC1 ASP 134 H -0.08 -0.02 -0.32 -0.55 8.40 7.43 3huhC1 ASP 134 HA -0.02 0.24 0.73 -0.75 4.63 4.82 3huhC1 ASP 134 HB2 0.02 -0.08 0.09 -0.04 2.71 2.70 3huhC1 ASP 134 HB3 0.01 0.03 0.10 -0.04 2.70 2.80 3huhC1 GLY 135 H -0.09 0.44 -0.19 -0.55 8.43 8.04 3huhC1 GLY 135 HA2 -0.05 0.07 0.28 -0.51 4.01 3.80 3huhC1 GLY 135 HA3 -0.03 0.23 0.78 -0.51 4.01 4.48 3huhC1 ASN 136 H -0.01 -0.18 -0.09 -0.55 8.53 7.70 3huhC1 ASN 136 HA 0.03 0.25 0.43 -0.75 4.76 4.72 3huhC1 ASN 136 HB2 0.09 -0.13 0.03 -0.04 2.88 2.83 3huhC1 ASN 136 HB3 0.10 0.14 -0.08 -0.04 2.79 2.90 3huhC1 ASN 136 HD21 0.08 -0.00 0.04 -0.04 7.03 7.11 3huhC1 ASN 136 HD22 0.13 0.01 -0.00 -0.04 7.74 7.83 3huhC1 LEU 137 H 0.04 0.60 0.38 -0.55 8.37 8.84 3huhC1 LEU 137 HA 0.06 0.18 0.75 -0.75 4.35 4.60 3huhC1 LEU 137 HB2 0.03 0.08 0.13 -0.04 1.64 1.84 3huhC1 LEU 137 HB3 0.06 -0.10 0.25 -0.04 1.64 1.81 3huhC1 LEU 137 HG 0.23 -0.04 -0.26 -0.04 1.64 1.54 3huhC1 LEU 137 HD13 0.08 0.04 -0.03 -0.04 0.93 0.98 3huhC1 LEU 137 HD23 0.00 -0.01 -0.07 -0.04 0.89 0.77 3huhC1 ILE 138 H 0.12 0.83 0.39 -0.55 8.25 9.04 3huhC1 ILE 138 HA 0.11 0.19 1.00 -0.75 4.18 4.73 3huhC1 ILE 138 HB 0.17 -0.00 -0.02 -0.04 1.89 1.99 3huhC1 ILE 138 HG12 0.15 0.05 -0.35 -0.04 1.49 1.30 3huhC1 ILE 138 HG13 0.30 -0.04 -0.21 -0.04 1.21 1.23 3huhC1 ILE 138 HG23 0.33 -0.01 -0.25 -0.04 0.93 0.96 3huhC1 ILE 138 HD13 0.39 0.03 -0.25 -0.04 0.88 1.01 3huhC1 GLU 139 H -0.02 0.89 0.37 -0.55 8.60 9.29 3huhC1 GLU 139 HA -0.30 0.24 0.91 -0.75 4.29 4.39 3huhC1 GLU 139 HB2 -0.11 -0.01 -0.09 -0.04 2.09 1.84 3huhC1 GLU 139 HB3 -0.13 -0.05 0.13 -0.04 1.99 1.90 3huhC1 GLU 139 HG2 -0.29 -0.04 -0.32 -0.04 2.34 1.65 3huhC1 GLU 139 HG3 -0.97 0.01 -0.18 -0.04 2.34 1.16 3huhC1 ILE 140 H -0.13 0.74 0.37 -0.55 8.25 8.68 3huhC1 ILE 140 HA 0.06 0.21 0.97 -0.75 4.18 4.67 3huhC1 ILE 140 HB -0.03 -0.01 0.15 -0.04 1.89 1.95 3huhC1 ILE 140 HG12 0.08 0.01 -0.13 -0.04 1.49 1.41 3huhC1 ILE 140 HG13 0.07 -0.07 -0.34 -0.04 1.21 0.83 3huhC1 ILE 140 HG23 0.00 -0.00 -0.13 -0.04 0.93 0.76 3huhC1 ILE 140 HD13 -0.03 0.01 -0.13 -0.04 0.88 0.69 3huhC1 SER 141 H -0.00 0.71 0.39 -0.55 8.46 9.02 3huhC1 SER 141 HA -0.08 0.35 1.25 -0.75 4.49 5.25 3huhC1 SER 141 HB2 -0.12 -0.06 -0.17 -0.04 3.95 3.55 3huhC1 SER 141 HB3 -0.16 -0.02 -0.20 -0.04 3.93 3.51 3huhC1 GLN 142 H -0.07 0.46 0.39 -0.55 8.47 8.71 3huhC1 GLN 142 HA 0.04 0.25 1.04 -0.75 4.36 4.92 3huhC1 GLN 142 HB2 0.01 0.13 0.00 -0.04 2.15 2.25 3huhC1 GLN 142 HB3 -0.01 -0.13 0.20 -0.04 2.02 2.04 3huhC1 GLN 142 HG2 0.04 0.18 -0.25 -0.04 2.40 2.33 3huhC1 GLN 142 HG3 0.06 0.09 0.06 -0.04 2.39 2.55 3huhC1 GLN 142 HE21 0.02 -0.12 -0.14 -0.04 6.97 6.69 3huhC1 GLN 142 HE22 0.04 0.10 -0.12 -0.04 7.69 7.66 3huhC1 TYR 143 H 0.21 0.18 0.08 -0.55 8.29 8.21 3huhC1 TYR 143 HA 0.01 0.21 0.48 -0.75 4.56 4.51 3huhC1 TYR 143 HB2 0.01 -0.00 0.10 -0.04 3.06 3.13 3huhC1 TYR 143 HB3 0.01 0.05 0.06 -0.04 2.98 3.06 3huhC1 TYR 143 HD2 0.01 0.05 -0.09 -0.04 7.15 7.09 3huhC1 TYR 143 HE2 0.01 -0.04 -0.21 -0.04 6.85 6.57