============================================================================= 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 -9.229 -4.025 5.097 -99.200 -91.000 HIS 12 0.900 -3.038 -12.687 4.812 -99.200 -91.000 TYR 14 0.840 -3.902 -8.784 0.962 -99.200 -91.000 PHE 65 1.000 -2.446 5.512 3.500 -99.200 -91.000 TYR 70 0.840 -7.101 0.101 8.632 -99.200 -91.000 TYR 72 0.840 3.442 5.286 12.290 -99.200 -91.000 HIS 73 0.900 -0.701 -2.620 14.149 -99.200 -91.000 PHE 90 1.000 1.121 6.639 0.581 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ilyA4 ARG 22 HA 0.02 -0.02 0.21 -0.75 4.34 3.79 1ilyA4 ARG 22 HB2 0.02 0.02 -0.00 -0.04 1.90 1.89 1ilyA4 ARG 22 HB3 0.01 0.02 -0.07 -0.04 1.80 1.73 1ilyA4 ARG 22 HG2 0.03 -0.01 -0.15 -0.04 1.67 1.49 1ilyA4 ARG 22 HG3 0.03 -0.03 -0.47 -0.04 1.67 1.16 1ilyA4 ARG 22 HD2 0.04 0.05 -0.02 -0.04 3.22 3.25 1ilyA4 ARG 22 HD3 0.03 0.00 -0.05 -0.04 3.22 3.16 1ilyA4 LEU 23 H 0.03 0.26 0.16 -0.55 8.37 8.28 1ilyA4 LEU 23 HA 0.00 -0.23 1.17 -0.75 4.35 4.54 1ilyA4 LEU 23 HB2 0.03 -0.02 0.10 -0.04 1.64 1.71 1ilyA4 LEU 23 HB3 0.00 0.19 -0.02 -0.04 1.64 1.78 1ilyA4 LEU 23 HG 0.02 0.03 -0.03 -0.04 1.64 1.62 1ilyA4 LEU 23 HD13 0.01 -0.00 -0.12 -0.04 0.93 0.77 1ilyA4 LEU 23 HD23 0.01 -0.02 -0.25 -0.04 0.89 0.58 1ilyA4 ARG 24 H -0.01 0.29 0.16 -0.55 8.46 8.35 1ilyA4 ARG 24 HA 0.00 -0.14 1.05 -0.75 4.34 4.50 1ilyA4 ARG 24 HB2 -0.01 0.01 0.00 -0.04 1.90 1.86 1ilyA4 ARG 24 HB3 -0.04 -0.06 0.01 -0.04 1.80 1.67 1ilyA4 ARG 24 HG2 -0.11 -0.02 -0.41 -0.04 1.67 1.08 1ilyA4 ARG 24 HG3 -0.05 0.13 -0.01 -0.04 1.67 1.69 1ilyA4 ARG 24 HD2 -0.07 0.01 -0.11 -0.04 3.22 3.01 1ilyA4 ARG 24 HD3 -0.04 0.00 -0.08 -0.04 3.22 3.06 1ilyA4 LEU 25 H -0.03 0.15 0.01 -0.55 8.37 7.95 1ilyA4 LEU 25 HA -0.16 0.15 0.76 -0.75 4.35 4.35 1ilyA4 LEU 25 HB2 -0.11 -0.00 -0.13 -0.04 1.64 1.37 1ilyA4 LEU 25 HB3 -0.13 -0.09 -0.14 -0.04 1.64 1.23 1ilyA4 LEU 25 HG -0.20 0.04 -0.16 -0.04 1.64 1.28 1ilyA4 LEU 25 HD13 -1.09 0.00 -0.17 -0.04 0.93 -0.37 1ilyA4 LEU 25 HD23 -0.27 -0.03 -0.33 -0.04 0.89 0.22 1ilyA4 SER 26 H -0.23 0.56 0.21 -0.55 8.46 8.45 1ilyA4 SER 26 HA -0.59 -0.03 0.83 -0.75 4.49 3.95 1ilyA4 SER 26 HB2 -0.13 -0.06 0.14 -0.04 3.95 3.86 1ilyA4 SER 26 HB3 -0.21 0.08 -0.02 -0.04 3.93 3.75 1ilyA4 VAL 27 H -0.51 0.12 0.11 -0.55 8.24 7.42 1ilyA4 VAL 27 HA 0.06 0.10 1.08 -0.75 4.13 4.62 1ilyA4 VAL 27 HB 0.25 -0.03 0.02 -0.04 2.12 2.31 1ilyA4 VAL 27 HG13 0.30 -0.02 0.06 -0.04 0.97 1.27 1ilyA4 VAL 27 HG23 0.18 0.01 -0.15 -0.04 0.95 0.96 1ilyA4 PHE 28 H 0.27 0.42 0.30 -0.55 8.34 8.78 1ilyA4 PHE 28 HA 0.28 0.16 0.75 -0.75 4.62 5.06 1ilyA4 PHE 28 HB2 0.04 0.03 0.00 -0.04 3.15 3.19 1ilyA4 PHE 28 HB3 0.08 -0.11 -0.05 -0.04 3.06 2.93 1ilyA4 PHE 28 HD2 -0.02 -0.04 -0.16 -0.04 7.28 7.02 1ilyA4 PHE 28 HE2 0.02 0.03 -0.05 -0.04 7.38 7.34 1ilyA4 PHE 28 HZ 0.04 0.02 -0.03 -0.04 7.32 7.31 1ilyA4 ARG 29 H -0.23 0.30 0.13 -0.55 8.46 8.10 1ilyA4 ARG 29 HA 0.03 0.06 0.86 -0.75 4.34 4.53 1ilyA4 ARG 29 HB2 -0.39 0.10 0.06 -0.04 1.90 1.63 1ilyA4 ARG 29 HB3 -0.17 -0.02 -0.02 -0.04 1.80 1.54 1ilyA4 ARG 29 HG2 0.24 -0.00 -0.35 -0.04 1.67 1.52 1ilyA4 ARG 29 HG3 -0.09 0.04 -0.02 -0.04 1.67 1.56 1ilyA4 ARG 29 HD2 0.14 -0.09 -0.04 -0.04 3.22 3.18 1ilyA4 ARG 29 HD3 -0.02 -0.03 -0.05 -0.04 3.22 3.08 1ilyA4 SER 30 H 0.03 0.07 -0.05 -0.55 8.46 7.96 1ilyA4 SER 30 HA -0.13 0.26 0.72 -0.75 4.49 4.58 1ilyA4 SER 30 HB2 0.02 0.08 0.01 -0.04 3.95 4.01 1ilyA4 SER 30 HB3 0.01 -0.27 0.19 -0.04 3.93 3.82 1ilyA4 LEU 31 H -0.04 -0.22 0.13 -0.55 8.37 7.70 1ilyA4 LEU 31 HA -0.10 0.22 0.64 -0.75 4.35 4.36 1ilyA4 LEU 31 HB2 -0.08 -0.11 0.03 -0.04 1.64 1.43 1ilyA4 LEU 31 HB3 -0.05 0.06 0.00 -0.04 1.64 1.61 1ilyA4 LEU 31 HG -0.08 0.32 -0.08 -0.04 1.64 1.75 1ilyA4 LEU 31 HD13 -0.06 -0.00 -0.04 -0.04 0.93 0.79 1ilyA4 LEU 31 HD23 -0.05 -0.00 0.06 -0.04 0.89 0.86 1ilyA4 LYS 32 H -0.03 0.05 0.22 -0.55 8.42 8.12 1ilyA4 LYS 32 HA 0.04 0.24 0.93 -0.75 4.32 4.78 1ilyA4 LYS 32 HB2 0.07 0.07 0.18 -0.04 1.87 2.15 1ilyA4 LYS 32 HB3 0.02 0.04 -0.00 -0.04 1.79 1.80 1ilyA4 LYS 32 HG2 0.06 -0.11 -0.05 -0.04 1.46 1.32 1ilyA4 LYS 32 HG3 0.14 0.06 -0.04 -0.04 1.46 1.58 1ilyA4 LYS 32 HD2 0.01 0.06 0.00 -0.04 1.69 1.72 1ilyA4 LYS 32 HD3 -0.04 -0.05 0.01 -0.04 1.68 1.56 1ilyA4 LYS 32 HE2 -0.05 0.03 -0.01 -0.04 2.99 2.92 1ilyA4 LYS 32 HE3 -0.15 -0.05 -0.02 -0.04 2.99 2.73 1ilyA4 HIS 33 H 0.14 -0.30 0.12 -0.55 8.41 7.83 1ilyA4 HIS 33 HA 0.11 0.25 0.74 -0.75 4.63 4.98 1ilyA4 HIS 33 HB2 0.11 -0.14 0.12 -0.04 3.26 3.32 1ilyA4 HIS 33 HB3 0.44 0.01 0.04 -0.04 3.20 3.64 1ilyA4 HIS 33 HD2 0.10 0.04 -0.02 -0.04 6.97 7.04 1ilyA4 HIS 33 HE1 0.06 0.09 -0.04 -0.04 7.75 7.82 1ilyA4 ILE 34 H 0.18 0.14 0.10 -0.55 8.25 8.12 1ilyA4 ILE 34 HA 0.17 0.19 0.75 -0.75 4.18 4.54 1ilyA4 ILE 34 HB 0.04 0.12 -0.21 -0.04 1.89 1.81 1ilyA4 ILE 34 HG12 0.01 -0.03 -0.04 -0.04 1.49 1.39 1ilyA4 ILE 34 HG13 0.05 0.09 -0.21 -0.04 1.21 1.10 1ilyA4 ILE 34 HG23 -0.08 -0.03 0.11 -0.04 0.93 0.89 1ilyA4 ILE 34 HD13 0.06 0.02 -0.02 -0.04 0.88 0.90 1ilyA4 TYR 35 H 0.32 0.56 0.25 -0.55 8.29 8.87 1ilyA4 TYR 35 HA 0.05 0.23 1.05 -0.75 4.56 5.14 1ilyA4 TYR 35 HB2 0.18 0.02 0.03 -0.04 3.06 3.25 1ilyA4 TYR 35 HB3 0.07 0.08 -0.09 -0.04 2.98 2.99 1ilyA4 TYR 35 HD2 0.08 -0.06 -0.31 -0.04 7.15 6.82 1ilyA4 TYR 35 HE2 -0.03 0.00 -0.04 -0.04 6.85 6.74 1ilyA4 ALA 36 H 0.08 0.61 0.29 -0.55 8.40 8.83 1ilyA4 ALA 36 HA 0.08 0.09 1.06 -0.75 4.34 4.81 1ilyA4 ALA 36 HB3 0.03 0.02 -0.03 -0.04 1.41 1.39 1ilyA4 GLN 37 H -0.02 0.84 0.30 -0.55 8.47 9.04 1ilyA4 GLN 37 HA -0.01 0.21 1.14 -0.75 4.36 4.94 1ilyA4 GLN 37 HB2 -0.03 -0.03 0.07 -0.04 2.15 2.12 1ilyA4 GLN 37 HB3 -0.07 -0.02 0.14 -0.04 2.02 2.03 1ilyA4 GLN 37 HG2 -0.06 -0.00 -0.07 -0.04 2.40 2.22 1ilyA4 GLN 37 HG3 -0.03 0.10 -0.04 -0.04 2.39 2.37 1ilyA4 GLN 37 HE21 -0.04 -0.02 -0.09 -0.04 6.97 6.79 1ilyA4 GLN 37 HE22 -0.06 0.02 -0.08 -0.04 7.69 7.53 1ilyA4 ILE 38 H -0.03 0.86 0.30 -0.55 8.25 8.83 1ilyA4 ILE 38 HA -0.07 0.09 0.88 -0.75 4.18 4.32 1ilyA4 ILE 38 HB -0.02 -0.11 0.26 -0.04 1.89 1.98 1ilyA4 ILE 38 HG12 -0.03 -0.02 -0.14 -0.04 1.49 1.26 1ilyA4 ILE 38 HG13 -0.01 -0.02 -0.07 -0.04 1.21 1.07 1ilyA4 ILE 38 HG23 -0.02 0.01 -0.13 -0.04 0.93 0.75 1ilyA4 ILE 38 HD13 -0.05 -0.01 -0.21 -0.04 0.88 0.57 1ilyA4 ILE 39 H -0.06 0.56 0.24 -0.55 8.25 8.44 1ilyA4 ILE 39 HA -0.03 0.01 0.82 -0.75 4.18 4.23 1ilyA4 ILE 39 HB -0.05 0.06 -0.07 -0.04 1.89 1.80 1ilyA4 ILE 39 HG12 -0.06 -0.00 -0.12 -0.04 1.49 1.27 1ilyA4 ILE 39 HG13 -0.05 -0.11 -0.29 -0.04 1.21 0.71 1ilyA4 ILE 39 HG23 -0.03 0.02 -0.31 -0.04 0.93 0.57 1ilyA4 ILE 39 HD13 -0.09 0.11 -0.04 -0.04 0.88 0.81 1ilyA4 ASP 40 H -0.02 0.49 0.24 -0.55 8.40 8.56 1ilyA4 ASP 40 HA -0.01 0.08 0.92 -0.75 4.63 4.87 1ilyA4 ASP 40 HB2 -0.01 0.19 0.29 -0.04 2.71 3.13 1ilyA4 ASP 40 HB3 -0.01 0.19 0.34 -0.04 2.70 3.18 1ilyA4 ASP 41 H -0.00 0.36 0.52 -0.55 8.40 8.73 1ilyA4 ASP 41 HA -0.01 0.05 0.47 -0.75 4.63 4.39 1ilyA4 ASP 41 HB2 -0.01 -0.17 -0.03 -0.04 2.71 2.46 1ilyA4 ASP 41 HB3 0.00 0.19 -0.13 -0.04 2.70 2.73 1ilyA4 GLU 42 H -0.00 -0.08 -0.65 -0.55 8.60 7.32 1ilyA4 GLU 42 HA 0.00 0.20 0.86 -0.75 4.29 4.60 1ilyA4 GLU 42 HB2 0.00 0.21 0.01 -0.04 2.09 2.27 1ilyA4 GLU 42 HB3 0.00 -0.09 0.08 -0.04 1.99 1.93 1ilyA4 GLU 42 HG2 0.00 -0.04 -0.18 -0.04 2.34 2.08 1ilyA4 GLU 42 HG3 0.00 -0.01 0.03 -0.04 2.34 2.32 1ilyA4 LYS 43 H -0.00 0.06 -0.06 -0.55 8.42 7.86 1ilyA4 LYS 43 HA -0.01 0.14 0.75 -0.75 4.32 4.45 1ilyA4 LYS 43 HB2 -0.00 -0.04 0.03 -0.04 1.87 1.82 1ilyA4 LYS 43 HB3 -0.01 0.04 -0.08 -0.04 1.79 1.70 1ilyA4 LYS 43 HG2 -0.00 -0.01 -0.03 -0.04 1.46 1.38 1ilyA4 LYS 43 HG3 -0.00 0.12 0.00 -0.04 1.46 1.54 1ilyA4 LYS 43 HD2 -0.00 0.05 -0.13 -0.04 1.69 1.57 1ilyA4 LYS 43 HD3 -0.00 -0.07 -0.19 -0.04 1.68 1.38 1ilyA4 LYS 43 HE2 -0.00 -0.01 -0.05 -0.04 2.99 2.90 1ilyA4 LYS 43 HE3 -0.00 -0.00 -0.04 -0.04 2.99 2.90 1ilyA4 GLY 44 H -0.01 0.14 0.02 -0.55 8.43 8.03 1ilyA4 GLY 44 HA2 -0.02 0.12 0.39 -0.51 4.01 3.99 1ilyA4 GLY 44 HA3 -0.02 -0.01 0.38 -0.51 4.01 3.85 1ilyA4 VAL 45 H -0.02 0.33 0.50 -0.55 8.24 8.51 1ilyA4 VAL 45 HA -0.02 0.13 0.90 -0.75 4.13 4.39 1ilyA4 VAL 45 HB -0.01 -0.04 0.22 -0.04 2.12 2.25 1ilyA4 VAL 45 HG13 -0.01 -0.01 -0.16 -0.04 0.97 0.76 1ilyA4 VAL 45 HG23 -0.01 -0.03 -0.40 -0.04 0.95 0.47 1ilyA4 THR 46 H -0.02 0.19 0.08 -0.55 8.28 7.98 1ilyA4 THR 46 HA -0.03 -0.04 0.53 -0.75 4.39 4.10 1ilyA4 THR 46 HB -0.02 0.05 0.08 -0.04 4.32 4.39 1ilyA4 THR 46 HG23 -0.03 0.01 -0.19 -0.04 1.22 0.97 1ilyA4 LEU 47 H -0.02 0.35 0.43 -0.55 8.37 8.58 1ilyA4 LEU 47 HA -0.01 0.14 0.74 -0.75 4.35 4.48 1ilyA4 LEU 47 HB2 -0.01 -0.05 0.21 -0.04 1.64 1.76 1ilyA4 LEU 47 HB3 -0.00 0.00 0.03 -0.04 1.64 1.63 1ilyA4 LEU 47 HG -0.01 0.01 -0.11 -0.04 1.64 1.50 1ilyA4 LEU 47 HD13 -0.01 -0.03 -0.02 -0.04 0.93 0.83 1ilyA4 LEU 47 HD23 0.00 -0.01 -0.03 -0.04 0.89 0.81 1ilyA4 VAL 48 H -0.01 0.39 0.30 -0.55 8.24 8.37 1ilyA4 VAL 48 HA -0.00 0.26 0.97 -0.75 4.13 4.60 1ilyA4 VAL 48 HB -0.00 -0.02 0.10 -0.04 2.12 2.16 1ilyA4 VAL 48 HG13 -0.00 -0.05 -0.12 -0.04 0.97 0.76 1ilyA4 VAL 48 HG23 0.00 0.04 -0.32 -0.04 0.95 0.62 1ilyA4 SER 49 H -0.00 0.28 0.10 -0.55 8.46 8.29 1ilyA4 SER 49 HA 0.01 0.27 0.94 -0.75 4.49 4.95 1ilyA4 SER 49 HB2 0.05 -0.03 -0.01 -0.04 3.95 3.91 1ilyA4 SER 49 HB3 0.01 0.03 -0.16 -0.04 3.93 3.76 1ilyA4 ALA 50 H -0.00 0.43 0.29 -0.55 8.40 8.58 1ilyA4 ALA 50 HA -0.05 0.22 1.00 -0.75 4.34 4.76 1ilyA4 ALA 50 HB3 -0.03 0.02 -0.03 -0.04 1.41 1.34 1ilyA4 SER 51 H -0.16 0.30 0.14 -0.55 8.46 8.19 1ilyA4 SER 51 HA -0.29 0.19 0.85 -0.75 4.49 4.48 1ilyA4 SER 51 HB2 -1.71 -0.05 0.17 -0.04 3.95 2.32 1ilyA4 SER 51 HB3 -1.06 -0.01 0.07 -0.04 3.93 2.89 1ilyA4 SER 52 H -0.20 0.29 0.16 -0.55 8.46 8.16 1ilyA4 SER 52 HA -0.11 0.12 0.26 -0.75 4.49 4.01 1ilyA4 SER 52 HB2 -0.10 0.00 -0.01 -0.04 3.95 3.80 1ilyA4 SER 52 HB3 -0.07 0.03 -0.08 -0.04 3.93 3.77 1ilyA4 LEU 53 H -0.37 0.04 -0.34 -0.55 8.37 7.15 1ilyA4 LEU 53 HA -0.18 0.15 0.39 -0.75 4.35 3.95 1ilyA4 LEU 53 HB2 -0.47 -0.12 0.11 -0.04 1.64 1.12 1ilyA4 LEU 53 HB3 -0.23 -0.05 0.09 -0.04 1.64 1.41 1ilyA4 LEU 53 HG -0.49 -0.02 -0.01 -0.04 1.64 1.07 1ilyA4 LEU 53 HD13 0.01 0.03 -0.21 -0.04 0.93 0.72 1ilyA4 LEU 53 HD23 -0.23 0.02 0.01 -0.04 0.89 0.65 1ilyA4 ALA 54 H -0.28 0.04 -0.05 -0.55 8.40 7.57 1ilyA4 ALA 54 HA -0.03 0.09 0.40 -0.75 4.34 4.04 1ilyA4 ALA 54 HB3 -0.05 0.00 0.08 -0.04 1.41 1.40 1ilyA4 LEU 55 H -0.13 0.23 -0.71 -0.55 8.37 7.20 1ilyA4 LEU 55 HA -0.05 0.14 0.54 -0.75 4.35 4.23 1ilyA4 LEU 55 HB2 -0.10 -0.05 -0.02 -0.04 1.64 1.43 1ilyA4 LEU 55 HB3 -0.05 -0.05 0.07 -0.04 1.64 1.57 1ilyA4 LEU 55 HG -0.04 0.08 -0.03 -0.04 1.64 1.60 1ilyA4 LEU 55 HD13 -0.09 -0.02 -0.10 -0.04 0.93 0.68 1ilyA4 LEU 55 HD23 -0.04 -0.02 -0.06 -0.04 0.89 0.73 1ilyA4 LYS 56 H -0.06 0.41 -0.57 -0.55 8.42 7.65 1ilyA4 LYS 56 HA -0.04 -0.02 0.38 -0.75 4.32 3.89 1ilyA4 LYS 56 HB2 -0.02 0.06 0.10 -0.04 1.87 1.97 1ilyA4 LYS 56 HB3 -0.02 -0.02 0.10 -0.04 1.79 1.80 1ilyA4 LYS 56 HG2 -0.01 0.02 0.02 -0.04 1.46 1.44 1ilyA4 LYS 56 HG3 -0.01 -0.04 0.07 -0.04 1.46 1.44 1ilyA4 LYS 56 HD2 -0.00 -0.02 0.03 -0.04 1.69 1.66 1ilyA4 LYS 56 HD3 -0.01 0.00 0.05 -0.04 1.68 1.69 1ilyA4 LYS 56 HE2 -0.00 0.01 -0.01 -0.04 2.99 2.95 1ilyA4 LYS 56 HE3 0.00 -0.03 0.01 -0.04 2.99 2.93 1ilyA4 LEU 57 H -0.04 0.02 -0.23 -0.55 8.37 7.58 1ilyA4 LEU 57 HA -0.02 0.20 0.86 -0.75 4.35 4.64 1ilyA4 LEU 57 HB2 -0.02 -0.07 0.11 -0.04 1.64 1.61 1ilyA4 LEU 57 HB3 -0.03 0.25 0.06 -0.04 1.64 1.88 1ilyA4 LEU 57 HG -0.02 -0.03 -0.46 -0.04 1.64 1.09 1ilyA4 LEU 57 HD13 -0.03 -0.02 -0.13 -0.04 0.93 0.71 1ilyA4 LEU 57 HD23 -0.04 -0.02 -0.15 -0.04 0.89 0.64 1ilyA4 LYS 58 H -0.01 0.16 0.09 -0.55 8.42 8.10 1ilyA4 LYS 58 HA -0.01 0.17 0.57 -0.75 4.32 4.30 1ilyA4 LYS 58 HB2 -0.01 -0.02 0.22 -0.04 1.87 2.02 1ilyA4 LYS 58 HB3 -0.00 0.00 0.15 -0.04 1.79 1.90 1ilyA4 LYS 58 HG2 -0.01 0.03 -0.02 -0.04 1.46 1.43 1ilyA4 LYS 58 HG3 -0.00 0.01 0.06 -0.04 1.46 1.49 1ilyA4 LYS 58 HD2 -0.00 -0.02 0.03 -0.04 1.69 1.65 1ilyA4 LYS 58 HD3 -0.00 0.02 0.01 -0.04 1.68 1.67 1ilyA4 LYS 58 HE2 -0.00 0.02 0.00 -0.04 2.99 2.97 1ilyA4 LYS 58 HE3 -0.00 -0.01 0.01 -0.04 2.99 2.94 1ilyA4 GLY 59 H -0.01 0.57 0.06 -0.55 8.43 8.50 1ilyA4 GLY 59 HA2 -0.00 0.18 0.75 -0.51 4.01 4.43 1ilyA4 GLY 59 HA3 -0.01 -0.10 0.16 -0.51 4.01 3.55 1ilyA4 ASN 60 H -0.00 -0.14 0.06 -0.55 8.53 7.91 1ilyA4 ASN 60 HA 0.01 0.33 0.90 -0.75 4.76 5.24 1ilyA4 ASN 60 HB2 0.01 0.04 0.01 -0.04 2.88 2.89 1ilyA4 ASN 60 HB3 0.01 0.16 -0.05 -0.04 2.79 2.87 1ilyA4 ASN 60 HD21 0.00 0.14 -0.20 -0.04 7.03 6.94 1ilyA4 ASN 60 HD22 0.00 0.02 -0.00 -0.04 7.74 7.72 1ilyA4 LYS 61 H 0.01 -0.14 0.05 -0.55 8.42 7.78 1ilyA4 LYS 61 HA 0.01 0.18 0.37 -0.75 4.32 4.13 1ilyA4 LYS 61 HB2 0.02 -0.02 -0.27 -0.04 1.87 1.55 1ilyA4 LYS 61 HB3 0.02 -0.05 0.07 -0.04 1.79 1.79 1ilyA4 LYS 61 HG2 0.03 -0.06 -0.04 -0.04 1.46 1.35 1ilyA4 LYS 61 HG3 0.04 0.29 0.34 -0.04 1.46 2.08 1ilyA4 LYS 61 HD2 0.02 -0.11 0.01 -0.04 1.69 1.57 1ilyA4 LYS 61 HD3 0.03 -0.03 0.16 -0.04 1.68 1.79 1ilyA4 LYS 61 HE2 0.06 0.18 0.22 -0.04 2.99 3.40 1ilyA4 LYS 61 HE3 0.03 -0.00 0.04 -0.04 2.99 3.02 1ilyA4 THR 62 H 0.01 0.25 0.13 -0.55 8.28 8.13 1ilyA4 THR 62 HA 0.01 0.15 0.52 -0.75 4.39 4.31 1ilyA4 THR 62 HB 0.00 0.11 0.00 -0.04 4.32 4.40 1ilyA4 THR 62 HG23 0.02 0.02 -0.15 -0.04 1.22 1.07 1ilyA4 GLU 63 H 0.01 0.07 0.05 -0.55 8.60 8.18 1ilyA4 GLU 63 HA 0.00 0.17 0.38 -0.75 4.29 4.09 1ilyA4 GLU 63 HB2 0.00 -0.12 0.15 -0.04 2.09 2.08 1ilyA4 GLU 63 HB3 0.00 0.09 -0.05 -0.04 1.99 2.00 1ilyA4 GLU 63 HG2 0.00 0.00 0.07 -0.04 2.34 2.38 1ilyA4 GLU 63 HG3 0.00 0.06 0.04 -0.04 2.34 2.40 1ilyA4 VAL 64 H 0.00 -0.12 -0.48 -0.55 8.24 7.10 1ilyA4 VAL 64 HA -0.00 0.24 0.72 -0.75 4.13 4.33 1ilyA4 VAL 64 HB -0.01 -0.03 -0.07 -0.04 2.12 1.97 1ilyA4 VAL 64 HG13 -0.02 0.02 -0.19 -0.04 0.97 0.74 1ilyA4 VAL 64 HG23 -0.01 -0.01 -0.08 -0.04 0.95 0.81 1ilyA4 ALA 65 H 0.01 0.16 -0.26 -0.55 8.40 7.77 1ilyA4 ALA 65 HA 0.01 -0.02 0.29 -0.75 4.34 3.87 1ilyA4 ALA 65 HB3 0.02 0.01 0.10 -0.04 1.41 1.51 1ilyA4 ARG 66 H 0.01 0.20 -0.70 -0.55 8.46 7.41 1ilyA4 ARG 66 HA 0.03 0.29 0.64 -0.75 4.34 4.55 1ilyA4 ARG 66 HB2 0.01 0.01 0.11 -0.04 1.90 2.00 1ilyA4 ARG 66 HB3 0.01 0.02 0.07 -0.04 1.80 1.86 1ilyA4 ARG 66 HG2 0.03 -0.08 0.20 -0.04 1.67 1.78 1ilyA4 ARG 66 HG3 0.02 -0.04 0.13 -0.04 1.67 1.73 1ilyA4 ARG 66 HD2 0.02 -0.02 -0.12 -0.04 3.22 3.06 1ilyA4 ARG 66 HD3 0.01 0.02 -0.09 -0.04 3.22 3.12 1ilyA4 GLN 67 H 0.01 0.16 0.05 -0.55 8.47 8.13 1ilyA4 GLN 67 HA 0.01 0.06 0.37 -0.75 4.36 4.05 1ilyA4 GLN 67 HB2 -0.00 0.01 0.18 -0.04 2.15 2.29 1ilyA4 GLN 67 HB3 -0.00 0.01 0.04 -0.04 2.02 2.02 1ilyA4 GLN 67 HG2 0.00 0.04 0.07 -0.04 2.40 2.47 1ilyA4 GLN 67 HG3 0.00 -0.02 0.12 -0.04 2.39 2.46 1ilyA4 GLN 67 HE21 0.00 0.08 0.11 -0.04 6.97 7.12 1ilyA4 GLN 67 HE22 -0.00 0.01 -0.01 -0.04 7.69 7.65 1ilyA4 VAL 68 H 0.00 0.50 -0.86 -0.55 8.24 7.34 1ilyA4 VAL 68 HA -0.02 0.08 0.45 -0.75 4.13 3.89 1ilyA4 VAL 68 HB -0.02 -0.04 -0.18 -0.04 2.12 1.84 1ilyA4 VAL 68 HG13 0.01 -0.01 -0.10 -0.04 0.97 0.83 1ilyA4 VAL 68 HG23 -0.07 -0.04 -0.13 -0.04 0.95 0.67 1ilyA4 GLY 69 H 0.03 0.51 0.02 -0.55 8.43 8.44 1ilyA4 GLY 69 HA2 0.05 -0.00 0.50 -0.51 4.01 4.05 1ilyA4 GLY 69 HA3 0.07 0.10 0.48 -0.51 4.01 4.14 1ilyA4 ARG 70 H 0.03 0.50 -0.23 -0.55 8.46 8.21 1ilyA4 ARG 70 HA 0.04 0.27 0.46 -0.75 4.34 4.35 1ilyA4 ARG 70 HB2 0.02 0.07 0.01 -0.04 1.90 1.96 1ilyA4 ARG 70 HB3 0.02 -0.04 0.01 -0.04 1.80 1.75 1ilyA4 ARG 70 HG2 0.01 0.03 0.20 -0.04 1.67 1.87 1ilyA4 ARG 70 HG3 0.01 0.04 -0.21 -0.04 1.67 1.47 1ilyA4 ARG 70 HD2 0.01 0.03 -0.07 -0.04 3.22 3.15 1ilyA4 ARG 70 HD3 0.01 -0.01 -0.03 -0.04 3.22 3.15 1ilyA4 ALA 71 H 0.01 0.37 -0.25 -0.55 8.40 7.98 1ilyA4 ALA 71 HA 0.00 0.13 0.41 -0.75 4.34 4.12 1ilyA4 ALA 71 HB3 -0.01 0.02 0.06 -0.04 1.41 1.43 1ilyA4 LEU 72 H 0.01 0.33 -0.44 -0.55 8.37 7.72 1ilyA4 LEU 72 HA 0.00 0.03 0.41 -0.75 4.35 4.03 1ilyA4 LEU 72 HB2 0.00 0.05 0.12 -0.04 1.64 1.77 1ilyA4 LEU 72 HB3 0.03 0.07 0.18 -0.04 1.64 1.88 1ilyA4 LEU 72 HG 0.01 -0.04 -0.21 -0.04 1.64 1.35 1ilyA4 LEU 72 HD13 -0.00 -0.02 -0.03 -0.04 0.93 0.83 1ilyA4 LEU 72 HD23 0.01 -0.01 -0.10 -0.04 0.89 0.75 1ilyA4 ALA 73 H 0.04 0.76 -0.14 -0.55 8.40 8.53 1ilyA4 ALA 73 HA 0.06 -0.04 0.42 -0.75 4.34 4.03 1ilyA4 ALA 73 HB3 0.08 0.13 0.25 -0.04 1.41 1.83 1ilyA4 GLU 74 H 0.02 0.19 -0.80 -0.55 8.60 7.47 1ilyA4 GLU 74 HA 0.02 0.13 0.48 -0.75 4.29 4.17 1ilyA4 GLU 74 HB2 0.01 -0.02 0.20 -0.04 2.09 2.24 1ilyA4 GLU 74 HB3 0.01 -0.07 0.02 -0.04 1.99 1.91 1ilyA4 GLU 74 HG2 0.01 -0.04 0.01 -0.04 2.34 2.28 1ilyA4 GLU 74 HG3 0.02 0.02 0.01 -0.04 2.34 2.35 1ilyA4 LYS 75 H 0.01 0.21 -0.46 -0.55 8.42 7.63 1ilyA4 LYS 75 HA 0.01 0.07 0.47 -0.75 4.32 4.11 1ilyA4 LYS 75 HB2 0.01 0.12 0.36 -0.04 1.87 2.32 1ilyA4 LYS 75 HB3 0.00 -0.09 0.04 -0.04 1.79 1.70 1ilyA4 LYS 75 HG2 0.00 -0.01 0.04 -0.04 1.46 1.45 1ilyA4 LYS 75 HG3 -0.00 0.24 0.05 -0.04 1.46 1.71 1ilyA4 LYS 75 HD2 -0.01 -0.11 -0.11 -0.04 1.69 1.42 1ilyA4 LYS 75 HD3 -0.00 -0.01 0.01 -0.04 1.68 1.63 1ilyA4 LYS 75 HE2 -0.01 0.02 0.00 -0.04 2.99 2.96 1ilyA4 LYS 75 HE3 -0.01 0.02 -0.02 -0.04 2.99 2.94 1ilyA4 ALA 76 H 0.02 0.70 0.15 -0.55 8.40 8.72 1ilyA4 ALA 76 HA 0.01 -0.01 0.32 -0.75 4.34 3.90 1ilyA4 ALA 76 HB3 0.03 0.06 0.01 -0.04 1.41 1.46 1ilyA4 LEU 77 H 0.03 0.33 -0.64 -0.55 8.37 7.54 1ilyA4 LEU 77 HA 0.03 -0.01 0.29 -0.75 4.35 3.90 1ilyA4 LEU 77 HB2 0.02 0.14 0.10 -0.04 1.64 1.87 1ilyA4 LEU 77 HB3 0.02 -0.05 -0.10 -0.04 1.64 1.47 1ilyA4 LEU 77 HG 0.04 -0.01 -0.03 -0.04 1.64 1.60 1ilyA4 LEU 77 HD13 0.03 -0.07 -0.19 -0.04 0.93 0.66 1ilyA4 LEU 77 HD23 0.03 0.01 -0.12 -0.04 0.89 0.77 1ilyA4 ALA 78 H 0.01 0.48 -0.38 -0.55 8.40 7.97 1ilyA4 ALA 78 HA 0.01 -0.01 0.34 -0.75 4.34 3.93 1ilyA4 ALA 78 HB3 0.01 -0.00 0.15 -0.04 1.41 1.53 1ilyA4 LEU 79 H 0.01 0.37 -0.62 -0.55 8.37 7.59 1ilyA4 LEU 79 HA 0.01 0.09 0.66 -0.75 4.35 4.36 1ilyA4 LEU 79 HB2 0.01 -0.05 -0.09 -0.04 1.64 1.47 1ilyA4 LEU 79 HB3 0.01 -0.05 0.05 -0.04 1.64 1.61 1ilyA4 LEU 79 HG 0.01 0.12 0.04 -0.04 1.64 1.77 1ilyA4 LEU 79 HD13 0.01 -0.03 0.04 -0.04 0.93 0.91 1ilyA4 LEU 79 HD23 0.00 -0.02 -0.11 -0.04 0.89 0.73 1ilyA4 GLY 80 H 0.02 0.18 -0.06 -0.55 8.43 8.02 1ilyA4 GLY 80 HA2 0.02 0.10 0.28 -0.51 4.01 3.89 1ilyA4 GLY 80 HA3 0.01 0.13 0.85 -0.51 4.01 4.49 1ilyA4 ILE 81 H 0.02 0.28 0.02 -0.55 8.25 8.03 1ilyA4 ILE 81 HA 0.03 0.07 0.60 -0.75 4.18 4.13 1ilyA4 ILE 81 HB 0.03 -0.00 -0.07 -0.04 1.89 1.81 1ilyA4 ILE 81 HG12 0.02 -0.02 -0.05 -0.04 1.49 1.40 1ilyA4 ILE 81 HG13 0.02 -0.03 -0.07 -0.04 1.21 1.09 1ilyA4 ILE 81 HG23 0.06 -0.03 -0.29 -0.04 0.93 0.63 1ilyA4 ILE 81 HD13 0.02 0.02 -0.34 -0.04 0.88 0.53 1ilyA4 LYS 82 H 0.04 0.19 0.23 -0.55 8.42 8.32 1ilyA4 LYS 82 HA 0.06 0.36 0.68 -0.75 4.32 4.66 1ilyA4 LYS 82 HB2 0.03 0.11 0.11 -0.04 1.87 2.07 1ilyA4 LYS 82 HB3 0.03 0.02 -0.04 -0.04 1.79 1.75 1ilyA4 LYS 82 HG2 0.03 -0.03 -0.08 -0.04 1.46 1.34 1ilyA4 LYS 82 HG3 0.02 -0.02 -0.03 -0.04 1.46 1.38 1ilyA4 LYS 82 HD2 0.02 0.12 0.07 -0.04 1.69 1.86 1ilyA4 LYS 82 HD3 0.02 -0.04 0.13 -0.04 1.68 1.76 1ilyA4 LYS 82 HE2 0.01 -0.01 0.01 -0.04 2.99 2.97 1ilyA4 LYS 82 HE3 0.01 0.01 0.04 -0.04 2.99 3.02 1ilyA4 GLN 83 H 0.06 0.05 0.16 -0.55 8.47 8.19 1ilyA4 GLN 83 HA 0.09 0.20 1.12 -0.75 4.36 5.02 1ilyA4 GLN 83 HB2 0.04 -0.06 0.12 -0.04 2.15 2.21 1ilyA4 GLN 83 HB3 0.05 -0.00 0.05 -0.04 2.02 2.07 1ilyA4 GLN 83 HG2 0.03 -0.02 0.08 -0.04 2.40 2.45 1ilyA4 GLN 83 HG3 0.03 0.13 0.22 -0.04 2.39 2.73 1ilyA4 GLN 83 HE21 0.01 -0.00 -0.00 -0.04 6.97 6.94 1ilyA4 GLN 83 HE22 0.02 -0.02 0.02 -0.04 7.69 7.67 1ilyA4 VAL 84 H 0.22 0.49 -0.12 -0.55 8.24 8.27 1ilyA4 VAL 84 HA 0.10 0.46 1.04 -0.75 4.13 4.97 1ilyA4 VAL 84 HB 0.20 -0.15 -0.24 -0.04 2.12 1.89 1ilyA4 VAL 84 HG13 0.02 -0.07 -0.28 -0.04 0.97 0.60 1ilyA4 VAL 84 HG23 0.23 -0.01 -0.40 -0.04 0.95 0.74 1ilyA4 ALA 85 H 0.07 0.51 0.53 -0.55 8.40 8.97 1ilyA4 ALA 85 HA 0.13 0.18 0.93 -0.75 4.34 4.82 1ilyA4 ALA 85 HB3 0.04 0.01 0.02 -0.04 1.41 1.45 1ilyA4 PHE 86 H 0.30 0.20 0.15 -0.55 8.34 8.44 1ilyA4 PHE 86 HA -0.01 0.25 0.74 -0.75 4.62 4.85 1ilyA4 PHE 86 HB2 0.24 -0.08 0.14 -0.04 3.15 3.41 1ilyA4 PHE 86 HB3 0.11 0.05 0.11 -0.04 3.06 3.29 1ilyA4 PHE 86 HD2 -0.13 0.01 -0.09 -0.04 7.28 7.03 1ilyA4 PHE 86 HE2 -0.30 0.01 -0.07 -0.04 7.38 6.97 1ilyA4 PHE 86 HZ 0.00 -0.02 -0.03 -0.04 7.32 7.23 1ilyA4 ASP 87 H -0.36 0.51 0.29 -0.55 8.40 8.29 1ilyA4 ASP 87 HA -0.02 0.13 0.65 -0.75 4.63 4.64 1ilyA4 ASP 87 HB2 -0.03 0.03 -0.31 -0.04 2.71 2.35 1ilyA4 ASP 87 HB3 -0.08 0.02 0.10 -0.04 2.70 2.69 1ilyA4 ARG 88 H -0.44 0.09 0.12 -0.55 8.46 7.68 1ilyA4 ARG 88 HA -0.39 -0.01 0.39 -0.75 4.34 3.58 1ilyA4 ARG 88 HB2 -0.67 0.23 0.11 -0.04 1.90 1.53 1ilyA4 ARG 88 HB3 -0.54 -0.21 0.22 -0.04 1.80 1.23 1ilyA4 ARG 88 HG2 -0.24 0.08 -0.09 -0.04 1.67 1.38 1ilyA4 ARG 88 HG3 -0.46 -0.00 -0.10 -0.04 1.67 1.07 1ilyA4 ARG 88 HD2 0.42 -0.05 -0.02 -0.04 3.22 3.54 1ilyA4 ARG 88 HD3 0.23 -0.07 0.03 -0.04 3.22 3.36 1ilyA4 GLY 89 H -0.15 -0.01 -0.58 -0.55 8.43 7.14 1ilyA4 GLY 89 HA2 -0.05 0.07 0.23 -0.51 4.01 3.75 1ilyA4 GLY 89 HA3 -0.11 0.24 0.93 -0.51 4.01 4.56 1ilyA4 PRO 90 HA 0.10 0.12 0.46 -0.51 4.44 4.61 1ilyA4 PRO 90 HB2 0.10 0.01 0.24 -0.04 2.28 2.60 1ilyA4 PRO 90 HB3 0.07 0.03 0.13 -0.04 2.02 2.22 1ilyA4 PRO 90 HG2 0.09 0.04 0.09 -0.04 2.03 2.20 1ilyA4 PRO 90 HG3 0.06 0.04 0.08 -0.04 2.03 2.17 1ilyA4 PRO 90 HD2 0.18 0.13 0.09 -0.04 3.68 4.04 1ilyA4 PRO 90 HD3 0.05 0.12 0.22 -0.04 3.65 4.00 1ilyA4 TYR 91 H 0.24 0.58 -0.28 -0.55 8.29 8.28 1ilyA4 TYR 91 HA 0.03 0.18 0.74 -0.75 4.56 4.75 1ilyA4 TYR 91 HB2 0.08 -0.01 -0.08 -0.04 3.06 3.01 1ilyA4 TYR 91 HB3 0.08 -0.04 0.00 -0.04 2.98 2.98 1ilyA4 TYR 91 HD2 0.00 -0.11 -0.44 -0.04 7.15 6.56 1ilyA4 TYR 91 HE2 -0.15 -0.07 0.08 -0.04 6.85 6.67 1ilyA4 LYS 92 H 0.14 0.17 0.14 -0.55 8.42 8.32 1ilyA4 LYS 92 HA 0.15 0.20 0.85 -0.75 4.32 4.77 1ilyA4 LYS 92 HB2 0.08 0.03 -0.12 -0.04 1.87 1.82 1ilyA4 LYS 92 HB3 0.08 0.03 -0.11 -0.04 1.79 1.76 1ilyA4 LYS 92 HG2 0.09 -0.07 0.13 -0.04 1.46 1.57 1ilyA4 LYS 92 HG3 0.06 0.05 -0.03 -0.04 1.46 1.50 1ilyA4 LYS 92 HD2 0.03 0.02 -0.00 -0.04 1.69 1.70 1ilyA4 LYS 92 HD3 0.03 0.00 -0.04 -0.04 1.68 1.63 1ilyA4 LYS 92 HE2 0.12 -0.16 0.08 -0.04 2.99 2.98 1ilyA4 LYS 92 HE3 0.06 0.00 0.03 -0.04 2.99 3.04 1ilyA4 TYR 93 H 0.22 0.18 0.10 -0.55 8.29 8.24 1ilyA4 TYR 93 HA 0.08 -0.05 0.36 -0.75 4.56 4.20 1ilyA4 TYR 93 HB2 0.03 0.04 0.15 -0.04 3.06 3.24 1ilyA4 TYR 93 HB3 -0.00 0.02 0.12 -0.04 2.98 3.08 1ilyA4 TYR 93 HD2 0.02 -0.01 -0.02 -0.04 7.15 7.10 1ilyA4 TYR 93 HE2 0.00 0.02 -0.08 -0.04 6.85 6.76 1ilyA4 HIS 94 H 0.07 0.05 0.30 -0.55 8.41 8.28 1ilyA4 HIS 94 HA -0.08 0.28 0.94 -0.75 4.63 5.02 1ilyA4 HIS 94 HB2 -0.01 0.28 0.07 -0.04 3.26 3.56 1ilyA4 HIS 94 HB3 -0.03 -0.26 0.05 -0.04 3.20 2.92 1ilyA4 HIS 94 HD2 -0.04 -0.18 0.12 -0.04 6.97 6.82 1ilyA4 HIS 94 HE1 -0.05 0.06 0.01 -0.04 7.75 7.72 1ilyA4 GLY 95 H 0.09 0.27 0.14 -0.55 8.43 8.38 1ilyA4 GLY 95 HA2 -0.08 0.09 0.33 -0.51 4.01 3.85 1ilyA4 GLY 95 HA3 0.04 0.06 0.34 -0.51 4.01 3.94 1ilyA4 ARG 96 H 0.08 0.02 -0.69 -0.55 8.46 7.32 1ilyA4 ARG 96 HA 0.03 0.07 0.52 -0.75 4.34 4.21 1ilyA4 ARG 96 HB2 0.06 -0.07 0.09 -0.04 1.90 1.94 1ilyA4 ARG 96 HB3 0.06 0.04 -0.03 -0.04 1.80 1.83 1ilyA4 ARG 96 HG2 -0.00 -0.08 -0.05 -0.04 1.67 1.50 1ilyA4 ARG 96 HG3 -0.01 0.11 -0.02 -0.04 1.67 1.70 1ilyA4 ARG 96 HD2 0.03 0.12 -0.12 -0.04 3.22 3.22 1ilyA4 ARG 96 HD3 0.03 -0.03 -0.15 -0.04 3.22 3.03 1ilyA4 VAL 97 H 0.10 0.11 0.04 -0.55 8.24 7.94 1ilyA4 VAL 97 HA 0.17 0.02 0.30 -0.75 4.13 3.87 1ilyA4 VAL 97 HB 0.10 -0.06 0.13 -0.04 2.12 2.26 1ilyA4 VAL 97 HG13 0.24 0.02 -0.08 -0.04 0.97 1.11 1ilyA4 VAL 97 HG23 0.26 0.02 0.05 -0.04 0.95 1.24 1ilyA4 LYS 98 H -0.14 0.30 -0.41 -0.55 8.42 7.62 1ilyA4 LYS 98 HA 0.10 0.09 0.38 -0.75 4.32 4.14 1ilyA4 LYS 98 HB2 -0.03 0.06 -0.02 -0.04 1.87 1.83 1ilyA4 LYS 98 HB3 -0.34 0.02 0.01 -0.04 1.79 1.43 1ilyA4 LYS 98 HG2 -0.15 0.07 -0.18 -0.04 1.46 1.16 1ilyA4 LYS 98 HG3 -0.09 0.02 0.07 -0.04 1.46 1.41 1ilyA4 LYS 98 HD2 -0.21 -0.09 -0.14 -0.04 1.69 1.20 1ilyA4 LYS 98 HD3 -0.27 0.04 -0.08 -0.04 1.68 1.33 1ilyA4 LYS 98 HE2 -2.01 0.02 -0.16 -0.04 2.99 0.80 1ilyA4 LYS 98 HE3 -0.74 0.13 -0.23 -0.04 2.99 2.11 1ilyA4 ALA 99 H -0.02 0.25 0.04 -0.55 8.40 8.13 1ilyA4 ALA 99 HA 0.02 0.05 0.38 -0.75 4.34 4.04 1ilyA4 ALA 99 HB3 0.01 0.01 0.13 -0.04 1.41 1.52 1ilyA4 LEU 100 H 0.05 0.97 -0.26 -0.55 8.37 8.59 1ilyA4 LEU 100 HA 0.06 0.32 0.19 -0.75 4.35 4.17 1ilyA4 LEU 100 HB2 0.07 -0.11 -0.10 -0.04 1.64 1.47 1ilyA4 LEU 100 HB3 0.11 0.02 -0.37 -0.04 1.64 1.36 1ilyA4 LEU 100 HG 0.09 -0.01 -0.16 -0.04 1.64 1.52 1ilyA4 LEU 100 HD13 0.10 -0.02 -0.21 -0.04 0.93 0.76 1ilyA4 LEU 100 HD23 0.19 0.01 -0.34 -0.04 0.89 0.70 1ilyA4 ALA 101 H 0.11 0.64 -0.13 -0.55 8.40 8.47 1ilyA4 ALA 101 HA 0.37 -0.06 0.38 -0.75 4.34 4.27 1ilyA4 ALA 101 HB3 0.11 -0.01 0.16 -0.04 1.41 1.63 1ilyA4 GLU 102 H 0.06 0.47 -0.32 -0.55 8.60 8.27 1ilyA4 GLU 102 HA -0.01 0.08 0.48 -0.75 4.29 4.09 1ilyA4 GLU 102 HB2 0.02 0.00 -0.01 -0.04 2.09 2.06 1ilyA4 GLU 102 HB3 0.00 0.01 0.07 -0.04 1.99 2.04 1ilyA4 GLU 102 HG2 0.03 0.10 -0.01 -0.04 2.34 2.42 1ilyA4 GLU 102 HG3 0.03 0.06 0.23 -0.04 2.34 2.62 1ilyA4 GLY 103 H 0.06 0.41 -0.13 -0.55 8.43 8.22 1ilyA4 GLY 103 HA2 0.04 0.01 0.24 -0.51 4.01 3.80 1ilyA4 GLY 103 HA3 0.06 0.10 0.46 -0.51 4.01 4.11 1ilyA4 ALA 104 H 0.15 0.56 -0.09 -0.55 8.40 8.47 1ilyA4 ALA 104 HA 0.14 0.13 0.47 -0.75 4.34 4.34 1ilyA4 ALA 104 HB3 0.31 -0.02 0.04 -0.04 1.41 1.70 1ilyA4 ARG 105 H 0.15 0.49 -0.26 -0.55 8.46 8.29 1ilyA4 ARG 105 HA 0.02 0.62 0.77 -0.75 4.34 5.00 1ilyA4 ARG 105 HB2 -0.50 -0.15 0.11 -0.04 1.90 1.32 1ilyA4 ARG 105 HB3 -0.14 -0.04 0.22 -0.04 1.80 1.80 1ilyA4 ARG 105 HG2 -0.14 -0.13 -0.04 -0.04 1.67 1.32 1ilyA4 ARG 105 HG3 -0.08 0.05 -0.31 -0.04 1.67 1.28 1ilyA4 ARG 105 HD2 -0.12 -0.03 -0.00 -0.04 3.22 3.03 1ilyA4 ARG 105 HD3 -0.26 0.23 0.28 -0.04 3.22 3.44 1ilyA4 GLU 106 H 0.01 1.14 0.25 -0.55 8.60 9.46 1ilyA4 GLU 106 HA -0.00 -0.03 0.31 -0.75 4.29 3.81 1ilyA4 GLU 106 HB2 0.01 -0.09 0.01 -0.04 2.09 1.97 1ilyA4 GLU 106 HB3 0.01 -0.03 -0.02 -0.04 1.99 1.91 1ilyA4 GLU 106 HG2 0.03 0.06 0.09 -0.04 2.34 2.48 1ilyA4 GLU 106 HG3 0.02 0.07 -0.40 -0.04 2.34 1.99 1ilyA4 GLY 107 H 0.05 0.56 -0.43 -0.55 8.43 8.06 1ilyA4 GLY 107 HA2 0.03 -0.04 0.39 -0.51 4.01 3.87 1ilyA4 GLY 107 HA3 0.04 -0.06 0.25 -0.51 4.01 3.73 1ilyA4 GLY 108 H 0.07 0.18 -0.12 -0.55 8.43 8.01 1ilyA4 GLY 108 HA2 0.03 0.03 0.36 -0.51 4.01 3.91 1ilyA4 GLY 108 HA3 0.04 0.00 0.37 -0.51 4.01 3.92 1ilyA4 LEU 109 H 0.13 0.26 0.37 -0.55 8.37 8.58 1ilyA4 LEU 109 HA 0.14 0.03 0.34 -0.75 4.35 4.11 1ilyA4 LEU 109 HB2 0.44 0.15 -0.07 -0.04 1.64 2.11 1ilyA4 LEU 109 HB3 0.54 -0.20 -0.24 -0.04 1.64 1.70 1ilyA4 LEU 109 HG 0.13 0.04 -0.23 -0.04 1.64 1.53 1ilyA4 LEU 109 HD13 0.09 0.04 0.07 -0.04 0.93 1.09 1ilyA4 LEU 109 HD23 0.05 -0.06 -0.15 -0.04 0.89 0.68 1ilyA4 GLU 110 H 0.16 0.00 -0.11 -0.55 8.60 8.11 1ilyA4 GLU 110 HA -0.20 0.13 0.94 -0.75 4.29 4.40 1ilyA4 GLU 110 HB2 0.02 0.06 0.40 -0.04 2.09 2.53 1ilyA4 GLU 110 HB3 -0.03 -0.09 0.16 -0.04 1.99 1.99 1ilyA4 GLU 110 HG2 -0.04 -0.12 0.01 -0.04 2.34 2.15 1ilyA4 GLU 110 HG3 -0.05 0.14 -0.18 -0.04 2.34 2.20 1ilyA4 PHE 111 H -0.90 0.19 -0.08 -0.55 8.34 7.00 1ilyA4 PHE 111 HA 0.06 0.60 0.89 -0.75 4.62 5.42 1ilyA4 PHE 111 HB2 0.25 -0.07 -0.03 -0.04 3.15 3.26 1ilyA4 PHE 111 HB3 0.19 -0.07 -0.29 -0.04 3.06 2.85 1ilyA4 PHE 111 HD2 -0.40 -0.05 -0.22 -0.04 7.28 6.57 1ilyA4 PHE 111 HE2 -0.18 0.03 -0.23 -0.04 7.38 6.96 1ilyA4 PHE 111 HZ 0.00 0.04 0.04 -0.04 7.32 7.37