============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. PHE 12 1.000 51.400 15.621 123.032 -99.200 -91.000 TYR 26 0.840 39.284 -1.211 126.706 -99.200 -91.000 TYR 42 0.840 47.570 -8.584 115.133 -99.200 -91.000 PHE 100 1.000 35.587 7.679 111.941 -99.200 -91.000 PHE 105 1.000 44.010 10.201 120.384 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 4tmyA1 GLY 2 HA2 0.02 -0.09 0.23 -0.51 4.01 3.66 4tmyA1 GLY 2 HA3 0.05 0.02 0.15 -0.51 4.01 3.71 4tmyA1 LYS 3 H 0.04 -0.13 0.20 -0.55 8.42 7.98 4tmyA1 LYS 3 HA 0.21 0.21 0.73 -0.75 4.32 4.71 4tmyA1 LYS 3 HB2 -0.05 -0.00 -0.20 -0.04 1.87 1.58 4tmyA1 LYS 3 HB3 -0.03 -0.08 0.03 -0.04 1.79 1.67 4tmyA1 LYS 3 HG2 -0.45 -0.11 0.11 -0.04 1.46 0.96 4tmyA1 LYS 3 HG3 -0.33 0.32 0.12 -0.04 1.46 1.54 4tmyA1 LYS 3 HD2 -0.16 0.02 -0.07 -0.04 1.69 1.44 4tmyA1 LYS 3 HD3 -0.14 -0.05 -0.01 -0.04 1.68 1.43 4tmyA1 LYS 3 HE2 -0.24 0.10 -0.01 -0.04 2.99 2.80 4tmyA1 LYS 3 HE3 -0.58 -0.02 -0.09 -0.04 2.99 2.25 4tmyA1 ARG 4 H 0.05 -0.02 0.25 -0.55 8.46 8.19 4tmyA1 ARG 4 HA 0.05 0.29 1.02 -0.75 4.34 4.94 4tmyA1 ARG 4 HB2 0.00 0.02 0.28 -0.04 1.90 2.16 4tmyA1 ARG 4 HB3 -0.00 0.02 0.07 -0.04 1.80 1.85 4tmyA1 ARG 4 HG2 0.00 -0.00 -0.01 -0.04 1.67 1.62 4tmyA1 ARG 4 HG3 0.01 -0.06 -0.04 -0.04 1.67 1.54 4tmyA1 ARG 4 HD2 -0.01 -0.01 0.01 -0.04 3.22 3.17 4tmyA1 ARG 4 HD3 -0.01 0.05 0.06 -0.04 3.22 3.28 4tmyA1 VAL 5 H 0.03 1.02 0.53 -0.55 8.24 9.27 4tmyA1 VAL 5 HA 0.00 0.20 0.90 -0.75 4.13 4.48 4tmyA1 VAL 5 HB -0.03 -0.04 -0.01 -0.04 2.12 2.00 4tmyA1 VAL 5 HG13 -0.08 -0.02 -0.35 -0.04 0.97 0.48 4tmyA1 VAL 5 HG23 -0.06 0.04 -0.22 -0.04 0.95 0.67 4tmyA1 LEU 6 H 0.01 0.66 0.27 -0.55 8.37 8.76 4tmyA1 LEU 6 HA 0.00 0.12 0.84 -0.75 4.35 4.56 4tmyA1 LEU 6 HB2 0.02 0.07 -0.07 -0.04 1.64 1.62 4tmyA1 LEU 6 HB3 0.07 0.04 0.14 -0.04 1.64 1.84 4tmyA1 LEU 6 HG 0.04 -0.08 -0.39 -0.04 1.64 1.17 4tmyA1 LEU 6 HD13 0.02 0.01 -0.34 -0.04 0.93 0.57 4tmyA1 LEU 6 HD23 0.10 -0.00 -0.18 -0.04 0.89 0.77 4tmyA1 ILE 7 H -0.00 0.53 0.17 -0.55 8.25 8.40 4tmyA1 ILE 7 HA -0.02 0.16 1.02 -0.75 4.18 4.59 4tmyA1 ILE 7 HB -0.01 0.06 0.24 -0.04 1.89 2.13 4tmyA1 ILE 7 HG12 -0.08 -0.02 -0.10 -0.04 1.49 1.25 4tmyA1 ILE 7 HG13 -0.05 -0.00 -0.29 -0.04 1.21 0.82 4tmyA1 ILE 7 HG23 -0.02 -0.02 -0.20 -0.04 0.93 0.65 4tmyA1 ILE 7 HD13 -0.06 0.02 -0.06 -0.04 0.88 0.75 4tmyA1 VAL 8 H 0.01 0.63 0.25 -0.55 8.24 8.58 4tmyA1 VAL 8 HA 0.02 0.30 1.00 -0.75 4.13 4.70 4tmyA1 VAL 8 HB 0.03 -0.10 0.17 -0.04 2.12 2.18 4tmyA1 VAL 8 HG13 0.03 -0.05 -0.22 -0.04 0.97 0.68 4tmyA1 VAL 8 HG23 0.03 0.06 -0.18 -0.04 0.95 0.82 4tmyA1 ASP 9 H 0.03 0.64 0.13 -0.55 8.40 8.66 4tmyA1 ASP 9 HA 0.04 -0.02 0.36 -0.75 4.63 4.25 4tmyA1 ASP 9 HB2 0.07 0.21 -0.03 -0.04 2.71 2.93 4tmyA1 ASP 9 HB3 0.06 0.01 -0.14 -0.04 2.70 2.59 4tmyA1 ASP 10 H 0.04 0.18 0.08 -0.55 8.40 8.16 4tmyA1 ASP 10 HA 0.03 0.19 0.56 -0.75 4.63 4.66 4tmyA1 ASP 10 HB2 0.03 0.04 0.25 -0.04 2.71 2.98 4tmyA1 ASP 10 HB3 0.02 0.03 0.16 -0.04 2.70 2.87 4tmyA1 ALA 11 H 0.06 0.03 -0.39 -0.55 8.40 7.56 4tmyA1 ALA 11 HA 0.07 0.22 0.82 -0.75 4.34 4.69 4tmyA1 ALA 11 HB3 0.10 0.01 0.07 -0.04 1.41 1.55 4tmyA1 ALA 12 H 0.08 0.31 0.13 -0.55 8.40 8.36 4tmyA1 ALA 12 HA 0.07 0.11 0.24 -0.75 4.34 4.01 4tmyA1 ALA 12 HB3 0.08 0.03 0.09 -0.04 1.41 1.57 4tmyA1 PHE 13 H 0.27 0.12 -0.18 -0.55 8.34 8.00 4tmyA1 PHE 13 HA 0.03 0.08 0.44 -0.75 4.62 4.42 4tmyA1 PHE 13 HB2 0.02 0.03 0.09 -0.04 3.15 3.24 4tmyA1 PHE 13 HB3 0.02 -0.11 -0.00 -0.04 3.06 2.94 4tmyA1 PHE 13 HD2 0.01 -0.02 0.00 -0.04 7.28 7.24 4tmyA1 PHE 13 HE2 0.01 0.03 -0.02 -0.04 7.38 7.36 4tmyA1 PHE 13 HZ 0.01 0.04 -0.02 -0.04 7.32 7.32 4tmyA1 MET 14 H 0.16 0.17 -0.26 -0.55 8.47 7.98 4tmyA1 MET 14 HA -0.10 0.01 0.40 -0.75 4.52 4.08 4tmyA1 MET 14 HB2 0.08 -0.06 0.12 -0.04 2.15 2.25 4tmyA1 MET 14 HB3 0.10 0.01 0.00 -0.04 2.03 2.10 4tmyA1 MET 14 HG2 -0.03 -0.01 0.00 -0.04 2.63 2.55 4tmyA1 MET 14 HG3 0.03 -0.00 0.06 -0.04 2.56 2.60 4tmyA1 MET 14 HE3 -0.37 -0.00 0.04 -0.04 2.10 1.72 4tmyA1 ARG 15 H 0.05 0.39 -0.28 -0.55 8.46 8.07 4tmyA1 ARG 15 HA 0.01 0.02 0.32 -0.75 4.34 3.94 4tmyA1 ARG 15 HB2 0.03 0.06 0.09 -0.04 1.90 2.03 4tmyA1 ARG 15 HB3 0.01 0.01 -0.05 -0.04 1.80 1.73 4tmyA1 ARG 15 HG2 0.04 -0.10 -0.16 -0.04 1.67 1.40 4tmyA1 ARG 15 HG3 0.05 -0.02 -0.25 -0.04 1.67 1.40 4tmyA1 ARG 15 HD2 0.02 0.00 -0.06 -0.04 3.22 3.14 4tmyA1 ARG 15 HD3 0.03 0.19 0.00 -0.04 3.22 3.40 4tmyA1 MET 16 H 0.01 0.75 0.04 -0.55 8.47 8.72 4tmyA1 MET 16 HA -0.01 0.02 0.35 -0.75 4.52 4.12 4tmyA1 MET 16 HB2 0.05 0.11 0.17 -0.04 2.15 2.44 4tmyA1 MET 16 HB3 0.00 0.00 0.04 -0.04 2.03 2.03 4tmyA1 MET 16 HG2 0.02 0.01 0.03 -0.04 2.63 2.64 4tmyA1 MET 16 HG3 0.04 -0.02 0.00 -0.04 2.56 2.55 4tmyA1 MET 16 HE3 0.20 -0.01 -0.05 -0.04 2.10 2.19 4tmyA1 MET 17 H -0.18 0.60 -0.05 -0.55 8.47 8.29 4tmyA1 MET 17 HA -0.08 0.03 0.33 -0.75 4.52 4.04 4tmyA1 MET 17 HB2 -0.06 0.09 0.10 -0.04 2.15 2.24 4tmyA1 MET 17 HB3 0.09 -0.04 -0.12 -0.04 2.03 1.92 4tmyA1 MET 17 HG2 -0.72 0.05 0.01 -0.04 2.63 1.93 4tmyA1 MET 17 HG3 -0.27 -0.06 -0.01 -0.04 2.56 2.17 4tmyA1 MET 17 HE3 0.01 -0.00 -0.03 -0.04 2.10 2.04 4tmyA1 LEU 18 H -0.08 0.47 -0.24 -0.55 8.37 7.97 4tmyA1 LEU 18 HA -0.45 -0.04 0.45 -0.75 4.35 3.56 4tmyA1 LEU 18 HB2 -0.64 0.05 0.12 -0.04 1.64 1.12 4tmyA1 LEU 18 HB3 -0.23 0.07 0.11 -0.04 1.64 1.54 4tmyA1 LEU 18 HG -0.37 -0.03 -0.09 -0.04 1.64 1.11 4tmyA1 LEU 18 HD13 -1.30 -0.02 -0.03 -0.04 0.93 -0.46 4tmyA1 LEU 18 HD23 -0.26 -0.00 -0.09 -0.04 0.89 0.50 4tmyA1 LYS 19 H -0.09 0.96 0.02 -0.55 8.42 8.75 4tmyA1 LYS 19 HA -0.07 -0.03 0.39 -0.75 4.32 3.85 4tmyA1 LYS 19 HB2 -0.04 -0.00 0.04 -0.04 1.87 1.83 4tmyA1 LYS 19 HB3 -0.03 0.15 0.10 -0.04 1.79 1.96 4tmyA1 LYS 19 HG2 -0.02 -0.02 -0.10 -0.04 1.46 1.28 4tmyA1 LYS 19 HG3 -0.02 -0.02 0.03 -0.04 1.46 1.41 4tmyA1 LYS 19 HD2 -0.01 -0.03 -0.05 -0.04 1.69 1.56 4tmyA1 LYS 19 HD3 -0.01 -0.00 -0.05 -0.04 1.68 1.58 4tmyA1 LYS 19 HE2 -0.00 0.00 -0.03 -0.04 2.99 2.91 4tmyA1 LYS 19 HE3 -0.00 0.02 -0.01 -0.04 2.99 2.96 4tmyA1 ASP 20 H -0.06 0.52 -0.30 -0.55 8.40 8.00 4tmyA1 ASP 20 HA -0.02 0.03 0.46 -0.75 4.63 4.34 4tmyA1 ASP 20 HB2 -0.03 0.09 0.09 -0.04 2.71 2.83 4tmyA1 ASP 20 HB3 -0.03 0.05 0.01 -0.04 2.70 2.68 4tmyA1 ILE 21 H -0.10 0.39 -0.26 -0.55 8.25 7.72 4tmyA1 ILE 21 HA -0.04 0.13 0.77 -0.75 4.18 4.28 4tmyA1 ILE 21 HB -0.16 0.02 0.06 -0.04 1.89 1.77 4tmyA1 ILE 21 HG12 -0.06 -0.02 -0.09 -0.04 1.49 1.28 4tmyA1 ILE 21 HG13 -0.16 0.17 0.15 -0.04 1.21 1.33 4tmyA1 ILE 21 HG23 -0.05 -0.03 -0.02 -0.04 0.93 0.79 4tmyA1 ILE 21 HD13 -0.02 -0.05 -0.11 -0.04 0.88 0.65 4tmyA1 ILE 22 H -0.11 0.57 0.05 -0.55 8.25 8.21 4tmyA1 ILE 22 HA -0.05 0.06 0.35 -0.75 4.18 3.78 4tmyA1 ILE 22 HB -0.14 0.01 -0.05 -0.04 1.89 1.67 4tmyA1 ILE 22 HG12 -0.08 0.09 0.10 -0.04 1.49 1.56 4tmyA1 ILE 22 HG13 -0.01 0.08 -0.20 -0.04 1.21 1.04 4tmyA1 ILE 22 HG23 -0.22 0.04 -0.06 -0.04 0.93 0.65 4tmyA1 ILE 22 HD13 -0.09 -0.02 -0.18 -0.04 0.88 0.55 4tmyA1 THR 23 H -0.02 0.48 -0.12 -0.55 8.28 8.07 4tmyA1 THR 23 HA 0.04 0.31 0.41 -0.75 4.39 4.39 4tmyA1 THR 23 HB -0.01 0.34 0.24 -0.04 4.32 4.85 4tmyA1 THR 23 HG23 0.00 -0.03 -0.16 -0.04 1.22 1.00 4tmyA1 LYS 24 H -0.00 0.27 -0.30 -0.55 8.42 7.83 4tmyA1 LYS 24 HA 0.00 0.03 0.46 -0.75 4.32 4.06 4tmyA1 LYS 24 HB2 -0.00 0.20 0.16 -0.04 1.87 2.19 4tmyA1 LYS 24 HB3 0.00 -0.04 -0.05 -0.04 1.79 1.66 4tmyA1 LYS 24 HG2 0.00 -0.06 0.06 -0.04 1.46 1.42 4tmyA1 LYS 24 HG3 0.00 -0.04 0.07 -0.04 1.46 1.45 4tmyA1 LYS 24 HD2 -0.01 0.49 0.18 -0.04 1.69 2.32 4tmyA1 LYS 24 HD3 -0.00 -0.10 0.04 -0.04 1.68 1.58 4tmyA1 LYS 24 HE2 0.00 -0.03 0.02 -0.04 2.99 2.94 4tmyA1 LYS 24 HE3 -0.00 -0.01 0.05 -0.04 2.99 2.98 4tmyA1 ALA 25 H 0.04 0.32 -0.53 -0.55 8.40 7.68 4tmyA1 ALA 25 HA 0.03 0.03 0.64 -0.75 4.34 4.29 4tmyA1 ALA 25 HB3 0.12 -0.01 0.09 -0.04 1.41 1.56 4tmyA1 GLY 26 H 0.05 0.32 -0.30 -0.55 8.43 7.96 4tmyA1 GLY 26 HA2 -0.02 -0.00 0.26 -0.51 4.01 3.74 4tmyA1 GLY 26 HA3 -0.07 0.15 0.92 -0.51 4.01 4.51 4tmyA1 TYR 27 H 0.24 0.40 0.06 -0.55 8.29 8.44 4tmyA1 TYR 27 HA -0.02 0.19 0.65 -0.75 4.56 4.63 4tmyA1 TYR 27 HB2 -0.04 -0.14 -0.13 -0.04 3.06 2.71 4tmyA1 TYR 27 HB3 -0.03 0.04 0.04 -0.04 2.98 2.99 4tmyA1 TYR 27 HD2 -0.03 -0.01 -0.08 -0.04 7.15 6.99 4tmyA1 TYR 27 HE2 -0.02 0.06 -0.11 -0.04 6.85 6.74 4tmyA1 GLU 28 H 0.15 0.96 0.41 -0.55 8.60 9.58 4tmyA1 GLU 28 HA 0.04 0.15 0.90 -0.75 4.29 4.61 4tmyA1 GLU 28 HB2 0.03 0.09 0.01 -0.04 2.09 2.17 4tmyA1 GLU 28 HB3 0.02 -0.11 -0.06 -0.04 1.99 1.80 4tmyA1 GLU 28 HG2 0.01 -0.03 -0.03 -0.04 2.34 2.25 4tmyA1 GLU 28 HG3 0.00 0.09 -0.12 -0.04 2.34 2.27 4tmyA1 VAL 29 H 0.01 0.20 0.12 -0.55 8.24 8.03 4tmyA1 VAL 29 HA 0.00 0.15 0.87 -0.75 4.13 4.40 4tmyA1 VAL 29 HB -0.00 -0.00 0.20 -0.04 2.12 2.27 4tmyA1 VAL 29 HG13 -0.01 0.01 -0.03 -0.04 0.97 0.90 4tmyA1 VAL 29 HG23 -0.02 -0.01 -0.02 -0.04 0.95 0.86 4tmyA1 ALA 30 H 0.01 0.18 0.21 -0.55 8.40 8.25 4tmyA1 ALA 30 HA -0.01 0.02 0.32 -0.75 4.34 3.91 4tmyA1 ALA 30 HB3 -0.01 -0.01 -0.14 -0.04 1.41 1.21 4tmyA1 GLY 31 H -0.00 0.38 -0.02 -0.55 8.43 8.24 4tmyA1 GLY 31 HA2 -0.00 0.14 0.35 -0.51 4.01 3.98 4tmyA1 GLY 31 HA3 -0.00 0.02 0.37 -0.51 4.01 3.89 4tmyA1 GLU 32 H 0.01 0.27 0.15 -0.55 8.60 8.48 4tmyA1 GLU 32 HA 0.01 0.19 0.93 -0.75 4.29 4.66 4tmyA1 GLU 32 HB2 0.01 -0.03 0.03 -0.04 2.09 2.06 4tmyA1 GLU 32 HB3 0.01 0.00 -0.04 -0.04 1.99 1.92 4tmyA1 GLU 32 HG2 -0.00 0.04 0.01 -0.04 2.34 2.35 4tmyA1 GLU 32 HG3 0.00 0.02 -0.41 -0.04 2.34 1.90 4tmyA1 ALA 33 H 0.02 0.88 0.36 -0.55 8.40 9.11 4tmyA1 ALA 33 HA 0.02 0.20 0.95 -0.75 4.34 4.75 4tmyA1 ALA 33 HB3 0.03 -0.02 -0.16 -0.04 1.41 1.22 4tmyA1 THR 34 H 0.02 0.13 0.10 -0.55 8.28 7.99 4tmyA1 THR 34 HA 0.03 0.28 0.79 -0.75 4.39 4.73 4tmyA1 THR 34 HB 0.02 0.01 0.19 -0.04 4.32 4.50 4tmyA1 THR 34 HG23 0.02 0.03 -0.14 -0.04 1.22 1.09 4tmyA1 ASN 35 H 0.02 0.24 -0.04 -0.55 8.53 8.21 4tmyA1 ASN 35 HA 0.02 0.11 0.29 -0.75 4.76 4.42 4tmyA1 ASN 35 HB2 0.01 0.22 0.25 -0.04 2.88 3.33 4tmyA1 ASN 35 HB3 0.02 0.35 0.15 -0.04 2.79 3.26 4tmyA1 ASN 35 HD21 0.01 0.04 -0.08 -0.04 7.03 6.96 4tmyA1 ASN 35 HD22 0.01 0.15 -0.15 -0.04 7.74 7.71 4tmyA1 GLY 36 H 0.01 0.66 0.26 -0.55 8.43 8.81 4tmyA1 GLY 36 HA2 0.01 0.07 0.20 -0.51 4.01 3.78 4tmyA1 GLY 36 HA3 0.01 0.13 0.16 -0.51 4.01 3.80 4tmyA1 ARG 37 H 0.01 0.12 -0.05 -0.55 8.46 7.99 4tmyA1 ARG 37 HA 0.01 0.15 0.44 -0.75 4.34 4.19 4tmyA1 ARG 37 HB2 0.01 0.01 0.07 -0.04 1.90 1.95 4tmyA1 ARG 37 HB3 0.01 -0.02 -0.00 -0.04 1.80 1.75 4tmyA1 ARG 37 HG2 0.01 -0.00 -0.06 -0.04 1.67 1.58 4tmyA1 ARG 37 HG3 0.01 0.04 0.02 -0.04 1.67 1.71 4tmyA1 ARG 37 HD2 0.01 0.00 -0.03 -0.04 3.22 3.16 4tmyA1 ARG 37 HD3 0.01 0.01 -0.06 -0.04 3.22 3.14 4tmyA1 GLU 38 H 0.02 0.06 -0.23 -0.55 8.60 7.90 4tmyA1 GLU 38 HA 0.02 0.12 0.43 -0.75 4.29 4.11 4tmyA1 GLU 38 HB2 0.02 -0.04 0.06 -0.04 2.09 2.09 4tmyA1 GLU 38 HB3 0.02 -0.07 0.05 -0.04 1.99 1.95 4tmyA1 GLU 38 HG2 0.02 0.10 0.07 -0.04 2.34 2.49 4tmyA1 GLU 38 HG3 0.02 0.06 0.05 -0.04 2.34 2.42 4tmyA1 ALA 39 H 0.03 0.38 -0.29 -0.55 8.40 7.96 4tmyA1 ALA 39 HA 0.05 0.01 0.27 -0.75 4.34 3.92 4tmyA1 ALA 39 HB3 0.03 0.06 -0.01 -0.04 1.41 1.45 4tmyA1 VAL 40 H 0.03 0.20 -0.37 -0.55 8.24 7.56 4tmyA1 VAL 40 HA 0.06 0.14 0.50 -0.75 4.13 4.07 4tmyA1 VAL 40 HB 0.02 0.01 0.08 -0.04 2.12 2.20 4tmyA1 VAL 40 HG13 0.02 0.01 -0.11 -0.04 0.97 0.85 4tmyA1 VAL 40 HG23 -0.00 0.06 0.04 -0.04 0.95 1.00 4tmyA1 GLU 41 H 0.04 0.52 0.06 -0.55 8.60 8.67 4tmyA1 GLU 41 HA 0.04 0.06 0.45 -0.75 4.29 4.09 4tmyA1 GLU 41 HB2 0.03 0.00 0.20 -0.04 2.09 2.28 4tmyA1 GLU 41 HB3 0.02 0.01 -0.01 -0.04 1.99 1.97 4tmyA1 GLU 41 HG2 0.02 0.02 0.03 -0.04 2.34 2.37 4tmyA1 GLU 41 HG3 0.02 -0.00 0.06 -0.04 2.34 2.38 4tmyA1 LYS 42 H 0.04 0.62 -0.11 -0.55 8.42 8.42 4tmyA1 LYS 42 HA 0.02 0.02 0.35 -0.75 4.32 3.95 4tmyA1 LYS 42 HB2 0.04 0.01 -0.06 -0.04 1.87 1.82 4tmyA1 LYS 42 HB3 0.02 -0.02 -0.07 -0.04 1.79 1.68 4tmyA1 LYS 42 HG2 0.02 -0.09 0.05 -0.04 1.46 1.41 4tmyA1 LYS 42 HG3 0.02 -0.07 -0.06 -0.04 1.46 1.31 4tmyA1 LYS 42 HD2 0.01 0.01 -0.03 -0.04 1.69 1.64 4tmyA1 LYS 42 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.62 4tmyA1 LYS 42 HE2 0.01 -0.11 0.05 -0.04 2.99 2.90 4tmyA1 LYS 42 HE3 0.01 0.16 0.04 -0.04 2.99 3.16 4tmyA1 TYR 43 H 0.16 0.33 -0.46 -0.55 8.29 7.77 4tmyA1 TYR 43 HA 0.00 -0.03 0.30 -0.75 4.56 4.08 4tmyA1 TYR 43 HB2 0.00 0.09 0.14 -0.04 3.06 3.25 4tmyA1 TYR 43 HB3 0.00 0.05 0.14 -0.04 2.98 3.13 4tmyA1 TYR 43 HD2 0.00 -0.03 -0.22 -0.04 7.15 6.86 4tmyA1 TYR 43 HE2 0.00 0.02 -0.14 -0.04 6.85 6.69 4tmyA1 LYS 44 H 0.14 0.48 -0.19 -0.55 8.42 8.30 4tmyA1 LYS 44 HA 0.06 0.05 0.42 -0.75 4.32 4.10 4tmyA1 LYS 44 HB2 0.05 0.09 0.24 -0.04 1.87 2.21 4tmyA1 LYS 44 HB3 0.04 -0.04 0.05 -0.04 1.79 1.79 4tmyA1 LYS 44 HG2 0.11 0.01 0.02 -0.04 1.46 1.56 4tmyA1 LYS 44 HG3 0.12 0.11 0.06 -0.04 1.46 1.71 4tmyA1 LYS 44 HD2 0.04 -0.06 -0.00 -0.04 1.69 1.63 4tmyA1 LYS 44 HD3 0.04 -0.01 0.01 -0.04 1.68 1.67 4tmyA1 LYS 44 HE2 0.04 0.05 -0.02 -0.04 2.99 3.02 4tmyA1 LYS 44 HE3 0.04 -0.05 -0.06 -0.04 2.99 2.87 4tmyA1 GLU 45 H 0.01 0.49 -0.01 -0.55 8.60 8.54 4tmyA1 GLU 45 HA -0.02 -0.04 0.29 -0.75 4.29 3.77 4tmyA1 GLU 45 HB2 0.00 0.18 0.15 -0.04 2.09 2.38 4tmyA1 GLU 45 HB3 -0.02 0.02 -0.06 -0.04 1.99 1.90 4tmyA1 GLU 45 HG2 -0.01 -0.01 0.03 -0.04 2.34 2.31 4tmyA1 GLU 45 HG3 0.00 -0.08 -0.04 -0.04 2.34 2.18 4tmyA1 LEU 46 H -0.08 0.65 -0.13 -0.55 8.37 8.26 4tmyA1 LEU 46 HA -0.06 0.17 0.97 -0.75 4.35 4.68 4tmyA1 LEU 46 HB2 -0.08 -0.03 -0.22 -0.04 1.64 1.27 4tmyA1 LEU 46 HB3 -0.05 -0.04 -0.01 -0.04 1.64 1.50 4tmyA1 LEU 46 HG -0.03 0.08 -0.03 -0.04 1.64 1.61 4tmyA1 LEU 46 HD13 -0.01 -0.02 -0.23 -0.04 0.93 0.62 4tmyA1 LEU 46 HD23 -0.02 0.01 -0.10 -0.04 0.89 0.74 4tmyA1 LYS 47 H -0.27 0.51 -0.08 -0.55 8.42 8.02 4tmyA1 LYS 47 HA -0.54 0.07 0.40 -0.75 4.32 3.50 4tmyA1 LYS 47 HB2 -0.11 -0.00 -0.08 -0.04 1.87 1.64 4tmyA1 LYS 47 HB3 -0.14 -0.04 0.14 -0.04 1.79 1.71 4tmyA1 LYS 47 HG2 -0.15 0.04 0.09 -0.04 1.46 1.40 4tmyA1 LYS 47 HG3 -0.11 0.10 -0.14 -0.04 1.46 1.27 4tmyA1 LYS 47 HD2 -0.05 -0.06 -0.05 -0.04 1.69 1.50 4tmyA1 LYS 47 HD3 -0.05 -0.04 0.01 -0.04 1.68 1.55 4tmyA1 LYS 47 HE2 -0.01 -0.05 0.01 -0.04 2.99 2.90 4tmyA1 LYS 47 HE3 -0.03 0.12 0.02 -0.04 2.99 3.06 4tmyA1 PRO 48 HA -0.06 0.03 0.40 -0.51 4.44 4.30 4tmyA1 PRO 48 HB2 0.01 0.18 -0.07 -0.04 2.28 2.36 4tmyA1 PRO 48 HB3 -0.02 -0.13 -0.14 -0.04 2.02 1.68 4tmyA1 PRO 48 HG2 0.05 0.03 -0.16 -0.04 2.03 1.91 4tmyA1 PRO 48 HG3 -0.02 -0.10 -0.12 -0.04 2.03 1.75 4tmyA1 PRO 48 HD2 -0.99 0.13 0.11 -0.04 3.68 2.89 4tmyA1 PRO 48 HD3 -0.33 0.06 -0.08 -0.04 3.65 3.25 4tmyA1 ASP 49 H 0.01 0.69 0.41 -0.55 8.40 8.96 4tmyA1 ASP 49 HA 0.02 0.18 0.68 -0.75 4.63 4.75 4tmyA1 ASP 49 HB2 0.05 -0.08 0.25 -0.04 2.71 2.89 4tmyA1 ASP 49 HB3 0.06 0.09 -0.03 -0.04 2.70 2.78 4tmyA1 ILE 50 H 0.03 0.28 0.25 -0.55 8.25 8.26 4tmyA1 ILE 50 HA 0.05 0.34 0.97 -0.75 4.18 4.78 4tmyA1 ILE 50 HB -0.03 -0.14 -0.13 -0.04 1.89 1.55 4tmyA1 ILE 50 HG12 0.03 0.13 -0.24 -0.04 1.49 1.37 4tmyA1 ILE 50 HG13 0.05 -0.16 -0.63 -0.04 1.21 0.43 4tmyA1 ILE 50 HG23 -0.03 -0.00 -0.16 -0.04 0.93 0.70 4tmyA1 ILE 50 HD13 0.02 0.01 -0.22 -0.04 0.88 0.65 4tmyA1 VAL 51 H 0.03 0.66 0.34 -0.55 8.24 8.72 4tmyA1 VAL 51 HA 0.03 0.13 0.94 -0.75 4.13 4.48 4tmyA1 VAL 51 HB 0.05 0.01 0.02 -0.04 2.12 2.16 4tmyA1 VAL 51 HG13 0.04 -0.02 -0.17 -0.04 0.97 0.79 4tmyA1 VAL 51 HG23 0.21 -0.00 -0.22 -0.04 0.95 0.90 4tmyA1 THR 52 H -0.01 0.60 0.28 -0.55 8.28 8.61 4tmyA1 THR 52 HA -0.01 0.23 0.99 -0.75 4.39 4.85 4tmyA1 THR 52 HB -0.04 -0.04 -0.03 -0.04 4.32 4.17 4tmyA1 THR 52 HG23 -0.11 0.01 -0.13 -0.04 1.22 0.96 4tmyA1 MET 53 H 0.03 0.96 0.39 -0.55 8.47 9.30 4tmyA1 MET 53 HA 0.03 0.16 1.26 -0.75 4.52 5.22 4tmyA1 MET 53 HB2 0.01 0.03 -0.21 -0.04 2.15 1.94 4tmyA1 MET 53 HB3 0.02 0.02 0.00 -0.04 2.03 2.03 4tmyA1 MET 53 HG2 0.01 -0.02 -0.10 -0.04 2.63 2.47 4tmyA1 MET 53 HG3 0.02 0.29 -0.27 -0.04 2.56 2.56 4tmyA1 MET 53 HE3 -0.01 0.03 -0.20 -0.04 2.10 1.88 4tmyA1 ASP 54 H 0.04 0.42 0.18 -0.55 8.40 8.49 4tmyA1 ASP 54 HA 0.06 0.18 0.66 -0.75 4.63 4.77 4tmyA1 ASP 54 HB2 0.06 0.16 0.25 -0.04 2.71 3.13 4tmyA1 ASP 54 HB3 0.04 -0.09 -0.11 -0.04 2.70 2.49 4tmyA1 ILE 55 H 0.03 0.20 0.23 -0.55 8.25 8.17 4tmyA1 ILE 55 HA 0.02 0.12 0.83 -0.75 4.18 4.39 4tmyA1 ILE 55 HB 0.02 -0.03 0.22 -0.04 1.89 2.06 4tmyA1 ILE 55 HG12 0.01 -0.02 -0.07 -0.04 1.49 1.37 4tmyA1 ILE 55 HG13 0.03 0.13 -0.15 -0.04 1.21 1.19 4tmyA1 ILE 55 HG23 0.01 -0.02 -0.15 -0.04 0.93 0.73 4tmyA1 ILE 55 HD13 0.01 -0.01 -0.16 -0.04 0.88 0.68 4tmyA1 THR 56 H 0.02 0.10 0.16 -0.55 8.28 8.01 4tmyA1 THR 56 HA 0.01 0.09 0.66 -0.75 4.39 4.39 4tmyA1 THR 56 HB 0.01 -0.01 0.20 -0.04 4.32 4.48 4tmyA1 THR 56 HG23 0.01 0.02 -0.10 -0.04 1.22 1.11 4tmyA1 MET 57 H 0.01 0.28 0.28 -0.55 8.47 8.49 4tmyA1 MET 57 HA 0.02 0.15 0.78 -0.75 4.52 4.70 4tmyA1 MET 57 HB2 0.01 0.07 -0.00 -0.04 2.15 2.19 4tmyA1 MET 57 HB3 0.02 0.07 0.09 -0.04 2.03 2.17 4tmyA1 MET 57 HG2 0.02 -0.10 -0.13 -0.04 2.63 2.39 4tmyA1 MET 57 HG3 0.02 -0.09 -0.93 -0.04 2.56 1.52 4tmyA1 MET 57 HE3 0.02 0.03 -0.20 -0.04 2.10 1.90 4tmyA1 PRO 58 HA 0.01 0.13 0.41 -0.51 4.44 4.48 4tmyA1 PRO 58 HB2 0.01 0.04 0.04 -0.04 2.28 2.33 4tmyA1 PRO 58 HB3 0.01 0.04 0.15 -0.04 2.02 2.18 4tmyA1 PRO 58 HG2 0.01 0.10 0.13 -0.04 2.03 2.24 4tmyA1 PRO 58 HG3 0.01 0.07 0.07 -0.04 2.03 2.14 4tmyA1 PRO 58 HD2 0.02 0.14 0.29 -0.04 3.68 4.09 4tmyA1 PRO 58 HD3 0.01 0.15 0.07 -0.04 3.65 3.84 4tmyA1 GLU 59 H 0.01 0.18 0.13 -0.55 8.60 8.37 4tmyA1 GLU 59 HA 0.01 0.07 0.45 -0.75 4.29 4.06 4tmyA1 GLU 59 HB2 0.01 -0.04 0.08 -0.04 2.09 2.09 4tmyA1 GLU 59 HB3 0.01 0.04 0.04 -0.04 1.99 2.04 4tmyA1 GLU 59 HG2 0.01 0.04 0.06 -0.04 2.34 2.41 4tmyA1 GLU 59 HG3 0.01 -0.04 -0.16 -0.04 2.34 2.10 4tmyA1 MET 60 H 0.01 0.68 0.55 -0.55 8.47 9.15 4tmyA1 MET 60 HA 0.00 0.15 0.70 -0.75 4.52 4.62 4tmyA1 MET 60 HB2 0.00 0.15 0.00 -0.04 2.15 2.26 4tmyA1 MET 60 HB3 0.01 -0.28 0.08 -0.04 2.03 1.79 4tmyA1 MET 60 HG2 0.00 0.14 -0.23 -0.04 2.63 2.50 4tmyA1 MET 60 HG3 -0.00 -0.02 0.08 -0.04 2.56 2.58 4tmyA1 MET 60 HE3 0.00 -0.01 -0.08 -0.04 2.10 1.96 4tmyA1 ASN 61 H 0.00 0.12 0.13 -0.55 8.53 8.24 4tmyA1 ASN 61 HA 0.01 0.21 0.76 -0.75 4.76 4.98 4tmyA1 ASN 61 HB2 0.01 0.26 0.32 -0.04 2.88 3.42 4tmyA1 ASN 61 HB3 0.00 0.08 0.16 -0.04 2.79 2.99 4tmyA1 ASN 61 HD21 -0.00 0.05 0.01 -0.04 7.03 7.05 4tmyA1 ASN 61 HD22 0.00 0.07 0.03 -0.04 7.74 7.80 4tmyA1 GLY 62 H 0.01 0.60 0.34 -0.55 8.43 8.83 4tmyA1 GLY 62 HA2 0.00 0.05 0.25 -0.51 4.01 3.81 4tmyA1 GLY 62 HA3 0.01 0.24 0.37 -0.51 4.01 4.12 4tmyA1 ILE 63 H -0.00 0.07 -0.07 -0.55 8.25 7.70 4tmyA1 ILE 63 HA -0.01 0.17 0.32 -0.75 4.18 3.91 4tmyA1 ILE 63 HB -0.01 -0.04 0.01 -0.04 1.89 1.82 4tmyA1 ILE 63 HG12 -0.00 -0.10 0.01 -0.04 1.49 1.36 4tmyA1 ILE 63 HG13 -0.01 -0.03 0.02 -0.04 1.21 1.15 4tmyA1 ILE 63 HG23 -0.01 0.04 -0.12 -0.04 0.93 0.79 4tmyA1 ILE 63 HD13 -0.01 0.05 -0.08 -0.04 0.88 0.80 4tmyA1 ASP 64 H -0.01 0.02 -0.25 -0.55 8.40 7.61 4tmyA1 ASP 64 HA -0.01 0.14 0.47 -0.75 4.63 4.47 4tmyA1 ASP 64 HB2 -0.00 0.01 0.10 -0.04 2.71 2.77 4tmyA1 ASP 64 HB3 -0.01 0.05 0.00 -0.04 2.70 2.71 4tmyA1 ALA 65 H -0.01 0.49 -0.07 -0.55 8.40 8.26 4tmyA1 ALA 65 HA -0.02 -0.01 0.30 -0.75 4.34 3.86 4tmyA1 ALA 65 HB3 -0.01 0.00 -0.01 -0.04 1.41 1.36 4tmyA1 ILE 66 H -0.02 0.63 -0.41 -0.55 8.25 7.90 4tmyA1 ILE 66 HA -0.06 -0.01 0.26 -0.75 4.18 3.62 4tmyA1 ILE 66 HB -0.02 0.16 0.11 -0.04 1.89 2.09 4tmyA1 ILE 66 HG12 -0.02 -0.09 -0.09 -0.04 1.49 1.25 4tmyA1 ILE 66 HG13 -0.01 0.06 -0.18 -0.04 1.21 1.04 4tmyA1 ILE 66 HG23 -0.03 0.02 -0.25 -0.04 0.93 0.63 4tmyA1 ILE 66 HD13 -0.00 -0.01 -0.13 -0.04 0.88 0.69 4tmyA1 LYS 67 H -0.03 0.34 -0.15 -0.55 8.42 8.03 4tmyA1 LYS 67 HA -0.03 0.18 0.47 -0.75 4.32 4.18 4tmyA1 LYS 67 HB2 -0.02 0.00 0.23 -0.04 1.87 2.04 4tmyA1 LYS 67 HB3 -0.02 -0.04 0.03 -0.04 1.79 1.71 4tmyA1 LYS 67 HG2 -0.02 0.05 0.07 -0.04 1.46 1.53 4tmyA1 LYS 67 HG3 -0.02 0.07 0.07 -0.04 1.46 1.55 4tmyA1 LYS 67 HD2 -0.01 -0.09 0.01 -0.04 1.69 1.55 4tmyA1 LYS 67 HD3 -0.01 -0.02 0.00 -0.04 1.68 1.61 4tmyA1 LYS 67 HE2 -0.01 0.02 -0.03 -0.04 2.99 2.93 4tmyA1 LYS 67 HE3 -0.01 0.05 -0.06 -0.04 2.99 2.92 4tmyA1 GLU 68 H -0.03 0.59 -0.03 -0.55 8.60 8.58 4tmyA1 GLU 68 HA -0.03 0.01 0.35 -0.75 4.29 3.87 4tmyA1 GLU 68 HB2 -0.03 0.05 0.12 -0.04 2.09 2.19 4tmyA1 GLU 68 HB3 -0.02 -0.02 -0.04 -0.04 1.99 1.86 4tmyA1 GLU 68 HG2 -0.02 0.08 -0.04 -0.04 2.34 2.32 4tmyA1 GLU 68 HG3 -0.01 -0.10 -0.07 -0.04 2.34 2.13 4tmyA1 ILE 69 H -0.10 0.73 -0.05 -0.55 8.25 8.28 4tmyA1 ILE 69 HA -0.21 -0.04 0.31 -0.75 4.18 3.49 4tmyA1 ILE 69 HB -0.23 0.08 0.02 -0.04 1.89 1.72 4tmyA1 ILE 69 HG12 -0.62 0.01 -0.01 -0.04 1.49 0.82 4tmyA1 ILE 69 HG13 -0.16 -0.11 -0.01 -0.04 1.21 0.89 4tmyA1 ILE 69 HG23 -0.75 0.02 -0.19 -0.04 0.93 -0.03 4tmyA1 ILE 69 HD13 -0.12 -0.00 -0.20 -0.04 0.88 0.52 4tmyA1 MET 70 H -0.09 0.40 -0.51 -0.55 8.47 7.72 4tmyA1 MET 70 HA -0.08 0.19 0.35 -0.75 4.52 4.23 4tmyA1 MET 70 HB2 -0.04 0.04 0.17 -0.04 2.15 2.28 4tmyA1 MET 70 HB3 -0.03 -0.06 0.08 -0.04 2.03 1.98 4tmyA1 MET 70 HG2 -0.07 0.19 0.08 -0.04 2.63 2.80 4tmyA1 MET 70 HG3 -0.04 0.13 0.09 -0.04 2.56 2.71 4tmyA1 MET 70 HE3 -0.02 0.01 0.08 -0.04 2.10 2.13 4tmyA1 LYS 71 H -0.04 0.45 -0.12 -0.55 8.42 8.15 4tmyA1 LYS 71 HA -0.01 -0.02 0.30 -0.75 4.32 3.83 4tmyA1 LYS 71 HB2 -0.02 0.10 0.23 -0.04 1.87 2.14 4tmyA1 LYS 71 HB3 -0.01 -0.08 -0.05 -0.04 1.79 1.61 4tmyA1 LYS 71 HG2 -0.01 -0.02 0.04 -0.04 1.46 1.43 4tmyA1 LYS 71 HG3 -0.02 0.04 0.02 -0.04 1.46 1.46 4tmyA1 LYS 71 HD2 -0.01 -0.06 -0.04 -0.04 1.69 1.54 4tmyA1 LYS 71 HD3 -0.01 -0.02 -0.02 -0.04 1.68 1.59 4tmyA1 LYS 71 HE2 -0.01 0.03 -0.00 -0.04 2.99 2.97 4tmyA1 LYS 71 HE3 -0.01 -0.04 -0.02 -0.04 2.99 2.88 4tmyA1 ILE 72 H -0.04 0.39 -0.27 -0.55 8.25 7.77 4tmyA1 ILE 72 HA 0.02 0.02 0.64 -0.75 4.18 4.11 4tmyA1 ILE 72 HB -0.03 0.07 0.10 -0.04 1.89 1.99 4tmyA1 ILE 72 HG12 0.03 -0.04 -0.01 -0.04 1.49 1.42 4tmyA1 ILE 72 HG13 0.00 0.01 -0.06 -0.04 1.21 1.11 4tmyA1 ILE 72 HG23 0.13 -0.02 -0.17 -0.04 0.93 0.83 4tmyA1 ILE 72 HD13 0.04 -0.04 -0.08 -0.04 0.88 0.76 4tmyA1 ASP 73 H -0.05 0.83 -0.03 -0.55 8.40 8.60 4tmyA1 ASP 73 HA 0.04 0.13 0.70 -0.75 4.63 4.75 4tmyA1 ASP 73 HB2 0.21 0.04 -0.14 -0.04 2.71 2.78 4tmyA1 ASP 73 HB3 0.10 -0.03 0.09 -0.04 2.70 2.83 4tmyA1 PRO 74 HA -0.01 0.15 0.53 -0.51 4.44 4.59 4tmyA1 PRO 74 HB2 0.01 -0.04 0.07 -0.04 2.28 2.28 4tmyA1 PRO 74 HB3 -0.00 0.01 0.14 -0.04 2.02 2.13 4tmyA1 PRO 74 HG2 0.01 -0.06 0.05 -0.04 2.03 1.99 4tmyA1 PRO 74 HG3 0.00 0.10 0.02 -0.04 2.03 2.11 4tmyA1 PRO 74 HD2 0.02 0.04 0.14 -0.04 3.68 3.84 4tmyA1 PRO 74 HD3 0.01 0.29 -0.28 -0.04 3.65 3.63 4tmyA1 ASN 75 H 0.03 0.03 -0.57 -0.55 8.53 7.47 4tmyA1 ASN 75 HA 0.02 0.24 0.88 -0.75 4.76 5.14 4tmyA1 ASN 75 HB2 0.04 -0.01 0.03 -0.04 2.88 2.90 4tmyA1 ASN 75 HB3 0.03 0.01 0.13 -0.04 2.79 2.92 4tmyA1 ASN 75 HD21 0.02 -0.02 -0.03 -0.04 7.03 6.95 4tmyA1 ASN 75 HD22 0.03 0.02 -0.02 -0.04 7.74 7.73 4tmyA1 ALA 76 H 0.01 0.31 -0.21 -0.55 8.40 7.97 4tmyA1 ALA 76 HA 0.12 0.06 0.31 -0.75 4.34 4.08 4tmyA1 ALA 76 HB3 -0.07 -0.01 -0.04 -0.04 1.41 1.24 4tmyA1 LYS 77 H 0.09 0.20 0.08 -0.55 8.42 8.23 4tmyA1 LYS 77 HA 0.02 0.18 0.88 -0.75 4.32 4.64 4tmyA1 LYS 77 HB2 0.05 0.26 0.27 -0.04 1.87 2.41 4tmyA1 LYS 77 HB3 0.03 -0.15 0.09 -0.04 1.79 1.72 4tmyA1 LYS 77 HG2 0.03 0.05 0.08 -0.04 1.46 1.58 4tmyA1 LYS 77 HG3 0.03 0.10 0.04 -0.04 1.46 1.59 4tmyA1 LYS 77 HD2 0.04 0.03 0.04 -0.04 1.69 1.76 4tmyA1 LYS 77 HD3 0.04 0.01 0.05 -0.04 1.68 1.74 4tmyA1 LYS 77 HE2 0.03 0.16 -0.00 -0.04 2.99 3.14 4tmyA1 LYS 77 HE3 0.03 -0.10 0.06 -0.04 2.99 2.93 4tmyA1 ILE 78 H 0.01 0.30 0.05 -0.55 8.25 8.07 4tmyA1 ILE 78 HA 0.01 0.28 1.24 -0.75 4.18 4.96 4tmyA1 ILE 78 HB -0.01 0.00 -0.06 -0.04 1.89 1.79 4tmyA1 ILE 78 HG12 -0.01 0.00 -0.22 -0.04 1.49 1.21 4tmyA1 ILE 78 HG13 -0.02 -0.04 -0.67 -0.04 1.21 0.44 4tmyA1 ILE 78 HG23 0.00 -0.03 -0.27 -0.04 0.93 0.59 4tmyA1 ILE 78 HD13 -0.09 0.01 -0.19 -0.04 0.88 0.56 4tmyA1 ILE 79 H 0.01 0.90 0.40 -0.55 8.25 9.01 4tmyA1 ILE 79 HA 0.04 0.26 0.92 -0.75 4.18 4.64 4tmyA1 ILE 79 HB -0.02 -0.05 0.08 -0.04 1.89 1.86 4tmyA1 ILE 79 HG12 -0.00 0.04 -0.27 -0.04 1.49 1.22 4tmyA1 ILE 79 HG13 -0.02 0.04 -0.22 -0.04 1.21 0.97 4tmyA1 ILE 79 HG23 -0.01 -0.03 -0.33 -0.04 0.93 0.52 4tmyA1 ILE 79 HD13 -0.06 0.02 -0.29 -0.04 0.88 0.50 4tmyA1 VAL 80 H 0.10 0.79 0.53 -0.55 8.24 9.11 4tmyA1 VAL 80 HA 0.06 0.17 1.13 -0.75 4.13 4.74 4tmyA1 VAL 80 HB 0.05 0.03 -0.10 -0.04 2.12 2.06 4tmyA1 VAL 80 HG13 0.13 0.01 -0.05 -0.04 0.97 1.01 4tmyA1 VAL 80 HG23 0.04 -0.01 -0.07 -0.04 0.95 0.87 4tmyA1 CYS 81 H 0.08 0.67 0.14 -0.55 8.50 8.84 4tmyA1 CYS 81 HA 0.13 0.32 1.16 -0.75 4.58 5.43 4tmyA1 CYS 81 HB2 0.13 -0.14 -0.06 -0.04 2.97 2.85 4tmyA1 CYS 81 HB3 0.25 0.05 -0.11 -0.04 2.97 3.12 4tmyA1 SER 82 H 0.12 0.55 0.27 -0.55 8.46 8.86 4tmyA1 SER 82 HA 0.04 0.09 1.05 -0.75 4.49 4.91 4tmyA1 SER 82 HB2 0.04 0.01 0.06 -0.04 3.95 4.02 4tmyA1 SER 82 HB3 0.07 -0.00 -0.16 -0.04 3.93 3.79 4tmyA1 ALA 83 H 0.01 0.08 0.20 -0.55 8.40 8.15 4tmyA1 ALA 83 HA -0.03 0.18 0.91 -0.75 4.34 4.65 4tmyA1 ALA 83 HB3 -0.01 0.01 0.11 -0.04 1.41 1.48 4tmyA1 MET 84 H -0.01 0.24 0.19 -0.55 8.47 8.35 4tmyA1 MET 84 HA 0.03 0.00 0.43 -0.75 4.52 4.23 4tmyA1 MET 84 HB2 0.00 0.05 0.08 -0.04 2.15 2.24 4tmyA1 MET 84 HB3 0.02 -0.02 0.15 -0.04 2.03 2.14 4tmyA1 MET 84 HG2 0.01 -0.02 0.05 -0.04 2.63 2.63 4tmyA1 MET 84 HG3 -0.01 0.07 0.21 -0.04 2.56 2.79 4tmyA1 MET 84 HE3 0.02 -0.01 0.00 -0.04 2.10 2.07 4tmyA1 GLY 85 H 0.01 0.13 0.20 -0.55 8.43 8.22 4tmyA1 GLY 85 HA2 -0.00 0.01 0.38 -0.51 4.01 3.89 4tmyA1 GLY 85 HA3 0.00 0.16 0.39 -0.51 4.01 4.05 4tmyA1 GLN 86 H 0.00 0.19 -0.21 -0.55 8.47 7.90 4tmyA1 GLN 86 HA -0.01 0.21 0.78 -0.75 4.36 4.59 4tmyA1 GLN 86 HB2 0.01 0.43 0.07 -0.04 2.15 2.62 4tmyA1 GLN 86 HB3 0.00 -0.13 0.18 -0.04 2.02 2.03 4tmyA1 GLN 86 HG2 -0.00 0.00 0.11 -0.04 2.40 2.47 4tmyA1 GLN 86 HG3 0.00 0.16 -0.13 -0.04 2.39 2.38 4tmyA1 GLN 86 HE21 0.01 -0.15 0.10 -0.04 6.97 6.89 4tmyA1 GLN 86 HE22 0.00 0.05 0.06 -0.04 7.69 7.76 4tmyA1 GLN 87 H -0.02 0.14 -0.05 -0.55 8.47 7.99 4tmyA1 GLN 87 HA -0.09 0.09 0.34 -0.75 4.36 3.95 4tmyA1 GLN 87 HB2 -0.03 -0.01 0.11 -0.04 2.15 2.18 4tmyA1 GLN 87 HB3 -0.06 0.11 -0.03 -0.04 2.02 2.01 4tmyA1 GLN 87 HG2 -0.10 0.05 0.04 -0.04 2.40 2.36 4tmyA1 GLN 87 HG3 -0.01 -0.11 0.06 -0.04 2.39 2.29 4tmyA1 GLN 87 HE21 -0.02 0.06 -0.01 -0.04 6.97 6.97 4tmyA1 GLN 87 HE22 -0.08 0.00 -0.00 -0.04 7.69 7.57 4tmyA1 ALA 88 H -0.03 0.11 -0.34 -0.55 8.40 7.59 4tmyA1 ALA 88 HA -0.05 0.16 0.43 -0.75 4.34 4.13 4tmyA1 ALA 88 HB3 -0.02 0.03 0.01 -0.04 1.41 1.39 4tmyA1 MET 89 H -0.03 0.26 -0.21 -0.55 8.47 7.95 4tmyA1 MET 89 HA -0.03 0.12 0.56 -0.75 4.52 4.42 4tmyA1 MET 89 HB2 -0.02 0.13 0.11 -0.04 2.15 2.33 4tmyA1 MET 89 HB3 -0.01 -0.04 -0.07 -0.04 2.03 1.87 4tmyA1 MET 89 HG2 -0.01 0.00 0.02 -0.04 2.63 2.60 4tmyA1 MET 89 HG3 -0.01 0.00 -0.03 -0.04 2.56 2.48 4tmyA1 MET 89 HE3 -0.00 -0.00 -0.02 -0.04 2.10 2.04 4tmyA1 VAL 90 H -0.07 0.33 -0.19 -0.55 8.24 7.76 4tmyA1 VAL 90 HA -0.06 0.06 0.48 -0.75 4.13 3.86 4tmyA1 VAL 90 HB -0.23 0.11 0.09 -0.04 2.12 2.05 4tmyA1 VAL 90 HG13 -0.53 0.02 -0.13 -0.04 0.97 0.29 4tmyA1 VAL 90 HG23 -0.03 0.03 -0.11 -0.04 0.95 0.79 4tmyA1 ILE 91 H -0.09 0.30 -0.38 -0.55 8.25 7.53 4tmyA1 ILE 91 HA -0.09 0.06 0.24 -0.75 4.18 3.64 4tmyA1 ILE 91 HB -0.05 0.18 0.13 -0.04 1.89 2.10 4tmyA1 ILE 91 HG12 -0.10 -0.02 0.01 -0.04 1.49 1.33 4tmyA1 ILE 91 HG13 -0.10 0.25 0.13 -0.04 1.21 1.45 4tmyA1 ILE 91 HG23 -0.04 0.00 -0.06 -0.04 0.93 0.79 4tmyA1 ILE 91 HD13 -0.05 -0.01 -0.01 -0.04 0.88 0.77 4tmyA1 GLU 92 H -0.04 0.15 -0.36 -0.55 8.60 7.80 4tmyA1 GLU 92 HA -0.03 0.13 0.42 -0.75 4.29 4.06 4tmyA1 GLU 92 HB2 -0.02 -0.03 0.15 -0.04 2.09 2.15 4tmyA1 GLU 92 HB3 -0.02 -0.01 -0.03 -0.04 1.99 1.88 4tmyA1 GLU 92 HG2 -0.02 0.05 0.01 -0.04 2.34 2.33 4tmyA1 GLU 92 HG3 -0.02 0.01 -0.02 -0.04 2.34 2.26 4tmyA1 ALA 93 H -0.03 0.39 -0.36 -0.55 8.40 7.84 4tmyA1 ALA 93 HA -0.01 0.02 0.38 -0.75 4.34 3.96 4tmyA1 ALA 93 HB3 -0.01 0.01 0.06 -0.04 1.41 1.43 4tmyA1 ILE 94 H -0.04 0.56 -0.14 -0.55 8.25 8.08 4tmyA1 ILE 94 HA -0.00 0.20 0.30 -0.75 4.18 3.92 4tmyA1 ILE 94 HB -0.04 -0.04 0.06 -0.04 1.89 1.83 4tmyA1 ILE 94 HG12 0.00 -0.07 -0.19 -0.04 1.49 1.19 4tmyA1 ILE 94 HG13 -0.09 0.17 -0.09 -0.04 1.21 1.16 4tmyA1 ILE 94 HG23 -0.00 0.05 -0.13 -0.04 0.93 0.81 4tmyA1 ILE 94 HD13 -0.02 -0.01 -0.18 -0.04 0.88 0.62 4tmyA1 LYS 95 H -0.03 0.43 -0.11 -0.55 8.42 8.16 4tmyA1 LYS 95 HA -0.01 -0.00 0.26 -0.75 4.32 3.81 4tmyA1 LYS 95 HB2 -0.02 0.06 0.11 -0.04 1.87 1.98 4tmyA1 LYS 95 HB3 -0.01 -0.03 -0.07 -0.04 1.79 1.63 4tmyA1 LYS 95 HG2 -0.02 -0.03 0.02 -0.04 1.46 1.40 4tmyA1 LYS 95 HG3 -0.02 -0.01 0.07 -0.04 1.46 1.45 4tmyA1 LYS 95 HD2 -0.02 -0.08 -0.06 -0.04 1.69 1.49 4tmyA1 LYS 95 HD3 -0.02 -0.01 -0.08 -0.04 1.68 1.52 4tmyA1 LYS 95 HE2 -0.01 0.04 -0.03 -0.04 2.99 2.94 4tmyA1 LYS 95 HE3 -0.01 -0.02 -0.02 -0.04 2.99 2.89 4tmyA1 ALA 96 H -0.02 0.28 -0.61 -0.55 8.40 7.51 4tmyA1 ALA 96 HA -0.01 -0.01 0.52 -0.75 4.34 4.08 4tmyA1 ALA 96 HB3 -0.02 -0.04 0.10 -0.04 1.41 1.41 4tmyA1 GLY 97 H -0.01 0.49 -0.20 -0.55 8.43 8.16 4tmyA1 GLY 97 HA2 -0.01 0.01 0.28 -0.51 4.01 3.78 4tmyA1 GLY 97 HA3 -0.02 0.07 0.63 -0.51 4.01 4.19 4tmyA1 ALA 98 H -0.00 0.17 0.01 -0.55 8.40 8.03 4tmyA1 ALA 98 HA 0.01 0.02 0.38 -0.75 4.34 3.99 4tmyA1 ALA 98 HB3 0.02 -0.05 -0.14 -0.04 1.41 1.20 4tmyA1 LYS 99 H 0.03 0.82 0.47 -0.55 8.42 9.18 4tmyA1 LYS 99 HA 0.03 0.21 0.77 -0.75 4.32 4.57 4tmyA1 LYS 99 HB2 0.02 -0.06 0.04 -0.04 1.87 1.84 4tmyA1 LYS 99 HB3 0.03 -0.03 0.12 -0.04 1.79 1.87 4tmyA1 LYS 99 HG2 0.02 -0.02 0.12 -0.04 1.46 1.54 4tmyA1 LYS 99 HG3 0.02 -0.01 0.10 -0.04 1.46 1.53 4tmyA1 LYS 99 HD2 0.02 -0.05 0.07 -0.04 1.69 1.69 4tmyA1 LYS 99 HD3 0.02 0.05 0.05 -0.04 1.68 1.75 4tmyA1 LYS 99 HE2 0.02 0.06 0.09 -0.04 2.99 3.11 4tmyA1 LYS 99 HE3 0.02 -0.06 0.05 -0.04 2.99 2.96 4tmyA1 ASP 100 H 0.07 0.26 0.20 -0.55 8.40 8.39 4tmyA1 ASP 100 HA 0.22 0.05 0.41 -0.75 4.63 4.56 4tmyA1 ASP 100 HB2 0.05 0.23 -0.61 -0.04 2.71 2.34 4tmyA1 ASP 100 HB3 0.03 -0.06 -0.15 -0.04 2.70 2.48 4tmyA1 PHE 101 H 0.38 0.24 0.21 -0.55 8.34 8.62 4tmyA1 PHE 101 HA 0.01 0.24 1.16 -0.75 4.62 5.28 4tmyA1 PHE 101 HB2 0.01 -0.01 0.07 -0.04 3.15 3.18 4tmyA1 PHE 101 HB3 0.01 -0.02 -0.12 -0.04 3.06 2.88 4tmyA1 PHE 101 HD2 0.01 -0.06 -0.07 -0.04 7.28 7.11 4tmyA1 PHE 101 HE2 0.00 0.01 -0.06 -0.04 7.38 7.29 4tmyA1 PHE 101 HZ 0.00 0.01 -0.04 -0.04 7.32 7.25 4tmyA1 ILE 102 H 0.09 0.63 0.44 -0.55 8.25 8.86 4tmyA1 ILE 102 HA -0.25 0.10 0.73 -0.75 4.18 4.00 4tmyA1 ILE 102 HB 0.03 0.01 -0.05 -0.04 1.89 1.85 4tmyA1 ILE 102 HG12 -0.08 -0.00 -0.11 -0.04 1.49 1.26 4tmyA1 ILE 102 HG13 -0.10 0.07 -0.39 -0.04 1.21 0.76 4tmyA1 ILE 102 HG23 0.20 -0.03 -0.24 -0.04 0.93 0.81 4tmyA1 ILE 102 HD13 -0.08 0.01 -0.11 -0.04 0.88 0.67 4tmyA1 VAL 103 H -0.06 0.14 0.10 -0.55 8.24 7.86 4tmyA1 VAL 103 HA 0.04 0.27 0.91 -0.75 4.13 4.60 4tmyA1 VAL 103 HB -0.01 0.04 -0.06 -0.04 2.12 2.05 4tmyA1 VAL 103 HG13 0.02 0.05 -0.07 -0.04 0.97 0.92 4tmyA1 VAL 103 HG23 0.06 -0.01 -0.10 -0.04 0.95 0.86 4tmyA1 LYS 104 H -0.07 0.50 0.31 -0.55 8.42 8.60 4tmyA1 LYS 104 HA -0.57 -0.03 0.64 -0.75 4.32 3.60 4tmyA1 LYS 104 HB2 -0.14 -0.01 0.04 -0.04 1.87 1.71 4tmyA1 LYS 104 HB3 -0.28 -0.00 -0.01 -0.04 1.79 1.45 4tmyA1 LYS 104 HG2 -0.65 -0.03 -0.05 -0.04 1.46 0.69 4tmyA1 LYS 104 HG3 -0.40 0.05 -0.30 -0.04 1.46 0.77 4tmyA1 LYS 104 HD2 0.02 0.03 -0.29 -0.04 1.69 1.40 4tmyA1 LYS 104 HD3 -0.05 -0.04 -0.42 -0.04 1.68 1.12 4tmyA1 LYS 104 HE2 -0.04 -0.02 -0.06 -0.04 2.99 2.82 4tmyA1 LYS 104 HE3 -0.10 -0.00 -0.05 -0.04 2.99 2.80 4tmyA1 PRO 105 HA -0.52 -0.04 0.41 -0.51 4.44 3.78 4tmyA1 PRO 105 HB2 -0.11 0.16 -0.07 -0.04 2.28 2.22 4tmyA1 PRO 105 HB3 -0.14 -0.02 0.09 -0.04 2.02 1.91 4tmyA1 PRO 105 HG2 -0.05 0.07 0.06 -0.04 2.03 2.07 4tmyA1 PRO 105 HG3 -0.05 0.02 0.09 -0.04 2.03 2.04 4tmyA1 PRO 105 HD2 -0.06 0.08 0.10 -0.04 3.68 3.75 4tmyA1 PRO 105 HD3 -0.07 0.10 0.46 -0.04 3.65 4.10 4tmyA1 PHE 106 H -0.90 0.02 0.13 -0.55 8.34 7.04 4tmyA1 PHE 106 HA -0.05 0.20 0.39 -0.75 4.62 4.41 4tmyA1 PHE 106 HB2 -0.06 0.01 -0.06 -0.04 3.15 2.99 4tmyA1 PHE 106 HB3 -0.06 -0.02 -0.10 -0.04 3.06 2.85 4tmyA1 PHE 106 HD2 -0.08 0.04 -0.05 -0.04 7.28 7.15 4tmyA1 PHE 106 HE2 -0.07 0.11 -0.04 -0.04 7.38 7.33 4tmyA1 PHE 106 HZ -0.04 -0.03 -0.08 -0.04 7.32 7.12 4tmyA1 GLN 107 H 0.12 0.17 0.12 -0.55 8.47 8.34 4tmyA1 GLN 107 HA 0.04 0.24 0.78 -0.75 4.36 4.66 4tmyA1 GLN 107 HB2 0.01 0.06 0.12 -0.04 2.15 2.30 4tmyA1 GLN 107 HB3 0.01 -0.21 0.13 -0.04 2.02 1.90 4tmyA1 GLN 107 HG2 0.01 -0.03 0.05 -0.04 2.40 2.39 4tmyA1 GLN 107 HG3 0.01 0.13 0.05 -0.04 2.39 2.53 4tmyA1 GLN 107 HE21 -0.01 -0.02 -0.03 -0.04 6.97 6.87 4tmyA1 GLN 107 HE22 -0.00 0.12 -0.07 -0.04 7.69 7.69 4tmyA1 PRO 108 HA -0.02 0.04 0.34 -0.51 4.44 4.30 4tmyA1 PRO 108 HB2 -0.00 0.06 0.06 -0.04 2.28 2.36 4tmyA1 PRO 108 HB3 -0.01 0.11 0.08 -0.04 2.02 2.16 4tmyA1 PRO 108 HG2 0.01 0.08 0.08 -0.04 2.03 2.16 4tmyA1 PRO 108 HG3 0.01 0.09 0.03 -0.04 2.03 2.11 4tmyA1 PRO 108 HD2 0.02 0.13 0.22 -0.04 3.68 4.01 4tmyA1 PRO 108 HD3 0.05 0.24 -0.04 -0.04 3.65 3.86 4tmyA1 SER 109 H -0.00 0.14 -0.19 -0.55 8.46 7.86 4tmyA1 SER 109 HA -0.01 0.13 0.33 -0.75 4.49 4.19 4tmyA1 SER 109 HB2 -0.01 0.07 0.06 -0.04 3.95 4.04 4tmyA1 SER 109 HB3 -0.00 0.04 0.09 -0.04 3.93 4.01 4tmyA1 ARG 110 H -0.01 0.22 -0.24 -0.55 8.46 7.87 4tmyA1 ARG 110 HA -0.04 0.12 0.56 -0.75 4.34 4.23 4tmyA1 ARG 110 HB2 -0.03 0.00 0.11 -0.04 1.90 1.94 4tmyA1 ARG 110 HB3 -0.08 0.03 0.08 -0.04 1.80 1.79 4tmyA1 ARG 110 HG2 -0.02 -0.12 0.01 -0.04 1.67 1.49 4tmyA1 ARG 110 HG3 -0.02 -0.01 0.06 -0.04 1.67 1.67 4tmyA1 ARG 110 HD2 -0.04 -0.00 0.01 -0.04 3.22 3.15 4tmyA1 ARG 110 HD3 -0.05 0.04 0.02 -0.04 3.22 3.19 4tmyA1 VAL 111 H -0.02 0.55 0.05 -0.55 8.24 8.27 4tmyA1 VAL 111 HA -0.08 0.01 0.42 -0.75 4.13 3.73 4tmyA1 VAL 111 HB -0.07 0.11 0.09 -0.04 2.12 2.21 4tmyA1 VAL 111 HG13 -0.20 0.01 -0.19 -0.04 0.97 0.54 4tmyA1 VAL 111 HG23 -0.05 -0.00 -0.08 -0.04 0.95 0.78 4tmyA1 VAL 112 H -0.04 0.60 -0.20 -0.55 8.24 8.05 4tmyA1 VAL 112 HA -0.05 0.04 0.35 -0.75 4.13 3.72 4tmyA1 VAL 112 HB -0.01 0.08 0.10 -0.04 2.12 2.25 4tmyA1 VAL 112 HG13 0.04 0.01 -0.17 -0.04 0.97 0.81 4tmyA1 VAL 112 HG23 0.02 -0.01 -0.02 -0.04 0.95 0.90 4tmyA1 GLU 113 H -0.02 0.40 -0.09 -0.55 8.60 8.34 4tmyA1 GLU 113 HA 0.00 0.04 0.41 -0.75 4.29 3.99 4tmyA1 GLU 113 HB2 -0.01 0.06 0.19 -0.04 2.09 2.29 4tmyA1 GLU 113 HB3 -0.03 0.01 0.23 -0.04 1.99 2.15 4tmyA1 GLU 113 HG2 -0.02 0.02 -0.20 -0.04 2.34 2.09 4tmyA1 GLU 113 HG3 -0.01 -0.00 0.05 -0.04 2.34 2.34 4tmyA1 ALA 114 H -0.05 0.47 -0.30 -0.55 8.40 7.97 4tmyA1 ALA 114 HA -0.04 0.03 0.44 -0.75 4.34 4.01 4tmyA1 ALA 114 HB3 -0.08 0.02 0.03 -0.04 1.41 1.33 4tmyA1 LEU 115 H -0.09 0.49 -0.08 -0.55 8.37 8.14 4tmyA1 LEU 115 HA -0.13 -0.03 0.26 -0.75 4.35 3.71 4tmyA1 LEU 115 HB2 -0.24 0.07 0.12 -0.04 1.64 1.55 4tmyA1 LEU 115 HB3 -0.50 0.05 -0.11 -0.04 1.64 1.04 4tmyA1 LEU 115 HG -0.58 0.01 -0.09 -0.04 1.64 0.93 4tmyA1 LEU 115 HD13 -0.19 0.00 -0.12 -0.04 0.93 0.58 4tmyA1 LEU 115 HD23 -0.55 -0.02 -0.12 -0.04 0.89 0.16 4tmyA1 ASN 116 H 0.02 0.53 -0.27 -0.55 8.53 8.26 4tmyA1 ASN 116 HA 0.15 0.08 0.39 -0.75 4.76 4.63 4tmyA1 ASN 116 HB2 0.04 0.00 0.09 -0.04 2.88 2.97 4tmyA1 ASN 116 HB3 0.05 -0.01 -0.00 -0.04 2.79 2.79 4tmyA1 ASN 116 HD21 0.06 -0.09 -0.11 -0.04 7.03 6.85 4tmyA1 ASN 116 HD22 0.04 -0.07 -0.11 -0.04 7.74 7.56 4tmyA1 LYS 117 H 0.01 0.58 -0.02 -0.55 8.42 8.44 4tmyA1 LYS 117 HA 0.02 -0.04 0.33 -0.75 4.32 3.88 4tmyA1 LYS 117 HB2 0.00 0.15 0.25 -0.04 1.87 2.22 4tmyA1 LYS 117 HB3 0.01 0.01 0.00 -0.04 1.79 1.77 4tmyA1 LYS 117 HG2 0.01 -0.00 -0.04 -0.04 1.46 1.40 4tmyA1 LYS 117 HG3 0.01 -0.03 0.07 -0.04 1.46 1.47 4tmyA1 LYS 117 HD2 0.00 -0.00 0.01 -0.04 1.69 1.66 4tmyA1 LYS 117 HD3 0.00 -0.03 -0.00 -0.04 1.68 1.61 4tmyA1 LYS 117 HE2 0.01 0.01 0.00 -0.04 2.99 2.98 4tmyA1 LYS 117 HE3 0.01 -0.00 0.01 -0.04 2.99 2.96 4tmyA1 VAL 118 H 0.01 0.48 -0.31 -0.55 8.24 7.87 4tmyA1 VAL 118 HA 0.02 -0.02 0.31 -0.75 4.13 3.68 4tmyA1 VAL 118 HB -0.01 0.10 -0.01 -0.04 2.12 2.16 4tmyA1 VAL 118 HG13 0.02 -0.00 -0.24 -0.04 0.97 0.70 4tmyA1 VAL 118 HG23 0.01 -0.04 -0.08 -0.04 0.95 0.80 4tmyA1 SER 119 H 0.05 0.44 -0.47 -0.55 8.46 7.94 4tmyA1 SER 119 HA 0.05 0.06 0.35 -0.75 4.49 4.19 4tmyA1 SER 119 HB2 0.07 0.01 0.12 -0.04 3.95 4.11 4tmyA1 SER 119 HB3 0.06 0.02 0.09 -0.04 3.93 4.06