============================================================================= 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 -4.151 0.787 18.710 -99.200 -91.000 TYR 26 0.840 -12.237 13.750 5.778 -99.200 -91.000 TYR 42 0.840 2.009 15.015 -1.551 -99.200 -91.000 PHE 100 1.000 -1.789 22.093 17.491 -99.200 -91.000 PHE 105 1.000 -3.797 9.907 16.759 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1tmyA1 GLY 2 HA2 0.02 0.01 0.18 -0.51 4.01 3.71 1tmyA1 GLY 2 HA3 0.01 0.00 0.22 -0.51 4.01 3.74 1tmyA1 LYS 3 H 0.01 0.06 0.16 -0.55 8.42 8.10 1tmyA1 LYS 3 HA 0.18 0.22 0.79 -0.75 4.32 4.75 1tmyA1 LYS 3 HB2 -0.05 -0.01 -0.00 -0.04 1.87 1.76 1tmyA1 LYS 3 HB3 -0.09 -0.10 0.20 -0.04 1.79 1.77 1tmyA1 LYS 3 HG2 -0.10 0.07 -0.50 -0.04 1.46 0.88 1tmyA1 LYS 3 HG3 -0.18 -0.02 -0.06 -0.04 1.46 1.16 1tmyA1 LYS 3 HD2 -0.95 0.04 -0.06 -0.04 1.69 0.67 1tmyA1 LYS 3 HD3 -0.56 0.03 0.08 -0.04 1.68 1.20 1tmyA1 LYS 3 HE2 -0.21 -0.04 -0.05 -0.04 2.99 2.65 1tmyA1 LYS 3 HE3 -0.48 -0.02 -0.04 -0.04 2.99 2.41 1tmyA1 ARG 4 H 0.03 0.10 0.21 -0.55 8.46 8.24 1tmyA1 ARG 4 HA 0.03 0.33 1.03 -0.75 4.34 4.97 1tmyA1 ARG 4 HB2 -0.02 -0.04 0.23 -0.04 1.90 2.04 1tmyA1 ARG 4 HB3 -0.01 -0.01 0.08 -0.04 1.80 1.81 1tmyA1 ARG 4 HG2 -0.00 0.02 -0.04 -0.04 1.67 1.60 1tmyA1 ARG 4 HG3 -0.00 -0.13 0.02 -0.04 1.67 1.51 1tmyA1 ARG 4 HD2 -0.02 0.00 0.01 -0.04 3.22 3.18 1tmyA1 ARG 4 HD3 -0.02 0.09 0.07 -0.04 3.22 3.31 1tmyA1 VAL 5 H 0.01 0.50 0.48 -0.55 8.24 8.68 1tmyA1 VAL 5 HA -0.00 0.39 0.99 -0.75 4.13 4.75 1tmyA1 VAL 5 HB -0.01 -0.04 -0.01 -0.04 2.12 2.01 1tmyA1 VAL 5 HG13 -0.06 -0.04 -0.41 -0.04 0.97 0.42 1tmyA1 VAL 5 HG23 -0.02 0.05 -0.28 -0.04 0.95 0.67 1tmyA1 LEU 6 H 0.00 0.81 0.42 -0.55 8.37 9.06 1tmyA1 LEU 6 HA -0.00 0.20 0.85 -0.75 4.35 4.64 1tmyA1 LEU 6 HB2 -0.00 0.07 -0.05 -0.04 1.64 1.62 1tmyA1 LEU 6 HB3 0.05 -0.06 0.13 -0.04 1.64 1.72 1tmyA1 LEU 6 HG 0.00 0.02 -0.24 -0.04 1.64 1.39 1tmyA1 LEU 6 HD13 0.09 -0.01 -0.19 -0.04 0.93 0.78 1tmyA1 LEU 6 HD23 0.02 -0.01 -0.38 -0.04 0.89 0.48 1tmyA1 ILE 7 H -0.01 0.52 0.36 -0.55 8.25 8.57 1tmyA1 ILE 7 HA -0.02 0.13 0.93 -0.75 4.18 4.46 1tmyA1 ILE 7 HB -0.02 0.04 0.24 -0.04 1.89 2.10 1tmyA1 ILE 7 HG12 -0.08 -0.04 -0.12 -0.04 1.49 1.20 1tmyA1 ILE 7 HG13 -0.05 0.03 -0.23 -0.04 1.21 0.92 1tmyA1 ILE 7 HG23 -0.02 -0.03 -0.32 -0.04 0.93 0.51 1tmyA1 ILE 7 HD13 -0.05 0.02 -0.07 -0.04 0.88 0.74 1tmyA1 VAL 8 H 0.01 0.72 0.31 -0.55 8.24 8.73 1tmyA1 VAL 8 HA 0.02 0.23 0.92 -0.75 4.13 4.55 1tmyA1 VAL 8 HB 0.03 -0.05 0.26 -0.04 2.12 2.31 1tmyA1 VAL 8 HG13 0.02 -0.04 -0.37 -0.04 0.97 0.53 1tmyA1 VAL 8 HG23 0.03 0.03 -0.28 -0.04 0.95 0.69 1tmyA1 ASP 9 H 0.02 0.67 0.25 -0.55 8.40 8.80 1tmyA1 ASP 9 HA 0.04 -0.04 0.60 -0.75 4.63 4.47 1tmyA1 ASP 9 HB2 0.05 0.12 -0.51 -0.04 2.71 2.33 1tmyA1 ASP 9 HB3 0.04 0.07 -0.15 -0.04 2.70 2.62 1tmyA1 ASP 10 H 0.03 0.08 0.19 -0.55 8.40 8.15 1tmyA1 ASP 10 HA 0.02 0.18 0.68 -0.75 4.63 4.75 1tmyA1 ASP 10 HB2 0.02 0.00 0.12 -0.04 2.71 2.81 1tmyA1 ASP 10 HB3 0.02 0.19 0.22 -0.04 2.70 3.09 1tmyA1 ALA 11 H 0.04 -0.01 -0.10 -0.55 8.40 7.79 1tmyA1 ALA 11 HA 0.05 0.16 0.58 -0.75 4.34 4.37 1tmyA1 ALA 11 HB3 0.07 0.01 0.06 -0.04 1.41 1.50 1tmyA1 ALA 12 H 0.06 0.25 0.24 -0.55 8.40 8.40 1tmyA1 ALA 12 HA 0.04 0.14 0.28 -0.75 4.34 4.05 1tmyA1 ALA 12 HB3 0.06 0.05 0.11 -0.04 1.41 1.59 1tmyA1 PHE 13 H 0.20 0.11 -0.08 -0.55 8.34 8.02 1tmyA1 PHE 13 HA 0.03 0.15 0.51 -0.75 4.62 4.56 1tmyA1 PHE 13 HB2 0.02 0.06 0.08 -0.04 3.15 3.27 1tmyA1 PHE 13 HB3 0.02 -0.03 0.01 -0.04 3.06 3.02 1tmyA1 PHE 13 HD2 0.02 -0.01 -0.04 -0.04 7.28 7.22 1tmyA1 PHE 13 HE2 0.03 0.04 -0.02 -0.04 7.38 7.39 1tmyA1 PHE 13 HZ 0.03 0.06 -0.01 -0.04 7.32 7.36 1tmyA1 MET 14 H 0.08 0.11 -0.30 -0.55 8.47 7.81 1tmyA1 MET 14 HA -0.07 0.06 0.42 -0.75 4.52 4.17 1tmyA1 MET 14 HB2 0.07 -0.07 0.08 -0.04 2.15 2.20 1tmyA1 MET 14 HB3 0.09 0.06 -0.07 -0.04 2.03 2.07 1tmyA1 MET 14 HG2 0.05 -0.03 -0.00 -0.04 2.63 2.60 1tmyA1 MET 14 HG3 0.28 0.01 0.02 -0.04 2.56 2.83 1tmyA1 MET 14 HE3 -0.00 0.01 -0.08 -0.04 2.10 1.98 1tmyA1 ARG 15 H -0.01 0.35 -0.32 -0.55 8.46 7.93 1tmyA1 ARG 15 HA -0.03 0.03 0.37 -0.75 4.34 3.96 1tmyA1 ARG 15 HB2 0.00 0.10 0.10 -0.04 1.90 2.06 1tmyA1 ARG 15 HB3 -0.01 0.03 -0.02 -0.04 1.80 1.76 1tmyA1 ARG 15 HG2 0.01 -0.12 -0.15 -0.04 1.67 1.37 1tmyA1 ARG 15 HG3 0.02 0.07 -0.22 -0.04 1.67 1.50 1tmyA1 ARG 15 HD2 0.00 0.01 0.00 -0.04 3.22 3.19 1tmyA1 ARG 15 HD3 0.01 0.17 0.08 -0.04 3.22 3.44 1tmyA1 MET 16 H -0.07 0.54 -0.08 -0.55 8.47 8.32 1tmyA1 MET 16 HA -0.05 0.04 0.27 -0.75 4.52 4.02 1tmyA1 MET 16 HB2 -0.19 0.06 0.21 -0.04 2.15 2.19 1tmyA1 MET 16 HB3 -0.01 -0.00 0.02 -0.04 2.03 1.99 1tmyA1 MET 16 HG2 0.02 -0.03 0.05 -0.04 2.63 2.63 1tmyA1 MET 16 HG3 0.04 0.45 0.13 -0.04 2.56 3.13 1tmyA1 MET 16 HE3 0.23 0.00 -0.00 -0.04 2.10 2.29 1tmyA1 MET 17 H -0.41 0.67 -0.17 -0.55 8.47 8.02 1tmyA1 MET 17 HA -0.20 0.04 0.45 -0.75 4.52 4.06 1tmyA1 MET 17 HB2 -0.97 0.00 0.10 -0.04 2.15 1.25 1tmyA1 MET 17 HB3 -0.33 0.02 0.22 -0.04 2.03 1.90 1tmyA1 MET 17 HG2 0.21 -0.08 -0.04 -0.04 2.63 2.68 1tmyA1 MET 17 HG3 -0.03 -0.01 -0.23 -0.04 2.56 2.25 1tmyA1 MET 17 HE3 -0.07 0.01 0.02 -0.04 2.10 2.01 1tmyA1 LEU 18 H -0.14 0.69 -0.04 -0.55 8.37 8.33 1tmyA1 LEU 18 HA -0.31 -0.04 0.37 -0.75 4.35 3.62 1tmyA1 LEU 18 HB2 -0.21 0.20 0.14 -0.04 1.64 1.73 1tmyA1 LEU 18 HB3 -0.16 0.06 -0.06 -0.04 1.64 1.45 1tmyA1 LEU 18 HG -0.28 0.03 -0.14 -0.04 1.64 1.21 1tmyA1 LEU 18 HD13 -0.97 -0.02 -0.06 -0.04 0.93 -0.16 1tmyA1 LEU 18 HD23 -0.24 -0.02 -0.12 -0.04 0.89 0.47 1tmyA1 LYS 19 H -0.10 0.80 -0.17 -0.55 8.42 8.39 1tmyA1 LYS 19 HA -0.06 0.01 0.40 -0.75 4.32 3.91 1tmyA1 LYS 19 HB2 -0.05 0.03 0.03 -0.04 1.87 1.84 1tmyA1 LYS 19 HB3 -0.06 0.20 0.08 -0.04 1.79 1.97 1tmyA1 LYS 19 HG2 -0.02 0.01 -0.24 -0.04 1.46 1.17 1tmyA1 LYS 19 HG3 -0.02 -0.04 -0.01 -0.04 1.46 1.34 1tmyA1 LYS 19 HD2 -0.02 -0.03 -0.09 -0.04 1.69 1.50 1tmyA1 LYS 19 HD3 -0.02 -0.03 -0.08 -0.04 1.68 1.51 1tmyA1 LYS 19 HE2 -0.01 0.01 -0.04 -0.04 2.99 2.91 1tmyA1 LYS 19 HE3 -0.01 0.01 -0.03 -0.04 2.99 2.92 1tmyA1 ASP 20 H -0.08 0.46 -0.34 -0.55 8.40 7.90 1tmyA1 ASP 20 HA -0.02 0.02 0.44 -0.75 4.63 4.31 1tmyA1 ASP 20 HB2 -0.04 0.11 0.19 -0.04 2.71 2.93 1tmyA1 ASP 20 HB3 -0.05 0.23 0.27 -0.04 2.70 3.10 1tmyA1 ILE 21 H -0.08 0.45 -0.09 -0.55 8.25 7.98 1tmyA1 ILE 21 HA -0.03 0.00 0.41 -0.75 4.18 3.81 1tmyA1 ILE 21 HB -0.14 0.14 0.20 -0.04 1.89 2.05 1tmyA1 ILE 21 HG12 -0.03 -0.04 0.03 -0.04 1.49 1.41 1tmyA1 ILE 21 HG13 -0.05 0.15 0.08 -0.04 1.21 1.35 1tmyA1 ILE 21 HG23 -0.10 -0.02 -0.14 -0.04 0.93 0.62 1tmyA1 ILE 21 HD13 -0.08 -0.05 -0.11 -0.04 0.88 0.60 1tmyA1 ILE 22 H -0.08 0.69 -0.24 -0.55 8.25 8.07 1tmyA1 ILE 22 HA -0.05 -0.01 0.23 -0.75 4.18 3.61 1tmyA1 ILE 22 HB -0.06 0.03 0.02 -0.04 1.89 1.83 1tmyA1 ILE 22 HG12 -0.20 -0.01 -0.13 -0.04 1.49 1.11 1tmyA1 ILE 22 HG13 -0.17 -0.00 -0.07 -0.04 1.21 0.93 1tmyA1 ILE 22 HG23 0.02 0.01 -0.42 -0.04 0.93 0.51 1tmyA1 ILE 22 HD13 -0.14 -0.03 -0.22 -0.04 0.88 0.45 1tmyA1 THR 23 H -0.01 0.57 -0.25 -0.55 8.28 8.05 1tmyA1 THR 23 HA 0.03 0.35 0.67 -0.75 4.39 4.68 1tmyA1 THR 23 HB -0.00 0.09 0.17 -0.04 4.32 4.54 1tmyA1 THR 23 HG23 0.00 -0.02 -0.07 -0.04 1.22 1.09 1tmyA1 LYS 24 H 0.00 0.56 -0.18 -0.55 8.42 8.25 1tmyA1 LYS 24 HA 0.01 0.06 0.51 -0.75 4.32 4.15 1tmyA1 LYS 24 HB2 0.00 0.06 0.17 -0.04 1.87 2.06 1tmyA1 LYS 24 HB3 0.01 -0.08 0.07 -0.04 1.79 1.76 1tmyA1 LYS 24 HG2 0.00 -0.03 0.03 -0.04 1.46 1.43 1tmyA1 LYS 24 HG3 0.00 0.06 0.03 -0.04 1.46 1.51 1tmyA1 LYS 24 HD2 0.01 -0.05 -0.01 -0.04 1.69 1.59 1tmyA1 LYS 24 HD3 0.00 -0.03 -0.07 -0.04 1.68 1.55 1tmyA1 LYS 24 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.94 1tmyA1 LYS 24 HE3 0.01 0.01 0.01 -0.04 2.99 2.98 1tmyA1 ALA 25 H 0.06 0.34 -0.55 -0.55 8.40 7.70 1tmyA1 ALA 25 HA 0.05 0.09 0.64 -0.75 4.34 4.37 1tmyA1 ALA 25 HB3 0.14 -0.01 0.08 -0.04 1.41 1.57 1tmyA1 GLY 26 H 0.03 0.41 -0.58 -0.55 8.43 7.74 1tmyA1 GLY 26 HA2 -0.04 -0.01 0.25 -0.51 4.01 3.70 1tmyA1 GLY 26 HA3 -0.10 0.04 0.33 -0.51 4.01 3.77 1tmyA1 TYR 27 H 0.20 0.38 -0.08 -0.55 8.29 8.24 1tmyA1 TYR 27 HA -0.02 0.17 0.77 -0.75 4.56 4.73 1tmyA1 TYR 27 HB2 -0.04 0.01 -0.03 -0.04 3.06 2.96 1tmyA1 TYR 27 HB3 -0.03 0.04 0.05 -0.04 2.98 3.00 1tmyA1 TYR 27 HD2 -0.03 -0.00 -0.10 -0.04 7.15 6.98 1tmyA1 TYR 27 HE2 -0.02 0.06 -0.04 -0.04 6.85 6.80 1tmyA1 GLU 28 H 0.10 0.80 0.36 -0.55 8.60 9.31 1tmyA1 GLU 28 HA 0.03 0.24 1.13 -0.75 4.29 4.94 1tmyA1 GLU 28 HB2 0.00 -0.03 0.03 -0.04 2.09 2.06 1tmyA1 GLU 28 HB3 0.00 0.07 -0.03 -0.04 1.99 1.99 1tmyA1 GLU 28 HG2 0.00 0.07 -0.08 -0.04 2.34 2.30 1tmyA1 GLU 28 HG3 0.00 -0.09 -0.10 -0.04 2.34 2.11 1tmyA1 VAL 29 H 0.01 0.19 0.13 -0.55 8.24 8.02 1tmyA1 VAL 29 HA -0.00 0.18 1.05 -0.75 4.13 4.60 1tmyA1 VAL 29 HB -0.01 -0.01 0.12 -0.04 2.12 2.18 1tmyA1 VAL 29 HG13 -0.01 -0.01 -0.09 -0.04 0.97 0.81 1tmyA1 VAL 29 HG23 -0.02 -0.00 -0.06 -0.04 0.95 0.83 1tmyA1 ALA 30 H -0.01 0.45 0.33 -0.55 8.40 8.63 1tmyA1 ALA 30 HA -0.02 0.06 0.28 -0.75 4.34 3.92 1tmyA1 ALA 30 HB3 -0.03 -0.01 -0.11 -0.04 1.41 1.22 1tmyA1 GLY 31 H -0.01 0.35 0.13 -0.55 8.43 8.35 1tmyA1 GLY 31 HA2 -0.01 0.08 0.29 -0.51 4.01 3.87 1tmyA1 GLY 31 HA3 -0.01 0.10 0.41 -0.51 4.01 4.01 1tmyA1 GLU 32 H 0.00 0.28 0.22 -0.55 8.60 8.56 1tmyA1 GLU 32 HA 0.00 0.26 0.99 -0.75 4.29 4.78 1tmyA1 GLU 32 HB2 0.01 -0.03 -0.17 -0.04 2.09 1.85 1tmyA1 GLU 32 HB3 -0.00 0.04 0.13 -0.04 1.99 2.12 1tmyA1 GLU 32 HG2 -0.00 0.03 -0.25 -0.04 2.34 2.08 1tmyA1 GLU 32 HG3 0.00 -0.00 -0.04 -0.04 2.34 2.25 1tmyA1 ALA 33 H 0.01 0.60 0.41 -0.55 8.40 8.87 1tmyA1 ALA 33 HA 0.02 0.13 0.79 -0.75 4.34 4.52 1tmyA1 ALA 33 HB3 0.02 -0.01 -0.21 -0.04 1.41 1.18 1tmyA1 THR 34 H 0.02 0.12 0.16 -0.55 8.28 8.02 1tmyA1 THR 34 HA 0.02 0.30 0.75 -0.75 4.39 4.71 1tmyA1 THR 34 HB 0.02 -0.01 0.19 -0.04 4.32 4.48 1tmyA1 THR 34 HG23 0.02 0.04 -0.09 -0.04 1.22 1.15 1tmyA1 ASN 35 H 0.02 0.18 0.07 -0.55 8.53 8.25 1tmyA1 ASN 35 HA 0.02 0.18 0.54 -0.75 4.76 4.75 1tmyA1 ASN 35 HB2 0.01 -0.01 0.11 -0.04 2.88 2.96 1tmyA1 ASN 35 HB3 0.01 0.16 -0.03 -0.04 2.79 2.90 1tmyA1 ASN 35 HD21 0.01 0.06 -0.02 -0.04 7.03 7.04 1tmyA1 ASN 35 HD22 0.01 0.13 -0.15 -0.04 7.74 7.69 1tmyA1 GLY 36 H 0.01 0.32 0.12 -0.55 8.43 8.33 1tmyA1 GLY 36 HA2 0.01 0.11 0.18 -0.51 4.01 3.80 1tmyA1 GLY 36 HA3 0.01 0.16 0.32 -0.51 4.01 3.99 1tmyA1 ARG 37 H 0.01 0.08 -0.18 -0.55 8.46 7.81 1tmyA1 ARG 37 HA 0.01 0.16 0.35 -0.75 4.34 4.11 1tmyA1 ARG 37 HB2 0.01 0.00 0.09 -0.04 1.90 1.96 1tmyA1 ARG 37 HB3 0.01 -0.02 0.02 -0.04 1.80 1.77 1tmyA1 ARG 37 HG2 0.01 0.04 -0.06 -0.04 1.67 1.62 1tmyA1 ARG 37 HG3 0.01 0.04 0.01 -0.04 1.67 1.68 1tmyA1 ARG 37 HD2 0.00 0.02 -0.01 -0.04 3.22 3.20 1tmyA1 ARG 37 HD3 0.01 -0.03 -0.02 -0.04 3.22 3.14 1tmyA1 GLU 38 H 0.02 0.06 -0.07 -0.55 8.60 8.06 1tmyA1 GLU 38 HA 0.02 0.13 0.45 -0.75 4.29 4.13 1tmyA1 GLU 38 HB2 0.02 -0.08 0.13 -0.04 2.09 2.12 1tmyA1 GLU 38 HB3 0.02 0.00 -0.01 -0.04 1.99 1.96 1tmyA1 GLU 38 HG2 0.02 0.10 0.05 -0.04 2.34 2.47 1tmyA1 GLU 38 HG3 0.01 0.06 0.07 -0.04 2.34 2.44 1tmyA1 ALA 39 H 0.02 0.25 -0.51 -0.55 8.40 7.62 1tmyA1 ALA 39 HA 0.05 0.00 0.24 -0.75 4.34 3.87 1tmyA1 ALA 39 HB3 0.03 0.11 -0.03 -0.04 1.41 1.48 1tmyA1 VAL 40 H 0.03 0.57 -0.06 -0.55 8.24 8.23 1tmyA1 VAL 40 HA 0.05 0.06 0.40 -0.75 4.13 3.89 1tmyA1 VAL 40 HB 0.02 0.12 0.16 -0.04 2.12 2.37 1tmyA1 VAL 40 HG13 0.00 0.00 -0.06 -0.04 0.97 0.87 1tmyA1 VAL 40 HG23 -0.01 0.07 0.08 -0.04 0.95 1.04 1tmyA1 GLU 41 H 0.04 0.21 -0.53 -0.55 8.60 7.77 1tmyA1 GLU 41 HA 0.05 0.08 0.25 -0.75 4.29 3.91 1tmyA1 GLU 41 HB2 0.03 0.02 0.19 -0.04 2.09 2.29 1tmyA1 GLU 41 HB3 0.02 -0.02 -0.02 -0.04 1.99 1.93 1tmyA1 GLU 41 HG2 0.02 0.01 -0.03 -0.04 2.34 2.31 1tmyA1 GLU 41 HG3 0.02 0.16 0.06 -0.04 2.34 2.54 1tmyA1 LYS 42 H 0.05 0.62 -0.01 -0.55 8.42 8.52 1tmyA1 LYS 42 HA 0.02 0.04 0.53 -0.75 4.32 4.15 1tmyA1 LYS 42 HB2 0.04 0.03 0.01 -0.04 1.87 1.90 1tmyA1 LYS 42 HB3 0.01 -0.01 -0.03 -0.04 1.79 1.72 1tmyA1 LYS 42 HG2 0.02 -0.06 -0.02 -0.04 1.46 1.36 1tmyA1 LYS 42 HG3 0.02 -0.04 -0.07 -0.04 1.46 1.33 1tmyA1 LYS 42 HD2 0.01 0.08 -0.03 -0.04 1.69 1.72 1tmyA1 LYS 42 HD3 0.00 0.03 -0.01 -0.04 1.68 1.67 1tmyA1 LYS 42 HE2 0.01 0.03 0.01 -0.04 2.99 2.99 1tmyA1 LYS 42 HE3 0.01 -0.06 0.01 -0.04 2.99 2.91 1tmyA1 TYR 43 H 0.16 0.61 -0.29 -0.55 8.29 8.21 1tmyA1 TYR 43 HA 0.00 0.00 0.30 -0.75 4.56 4.11 1tmyA1 TYR 43 HB2 0.00 0.02 0.05 -0.04 3.06 3.09 1tmyA1 TYR 43 HB3 0.00 0.11 0.10 -0.04 2.98 3.15 1tmyA1 TYR 43 HD2 0.00 -0.03 -0.24 -0.04 7.15 6.84 1tmyA1 TYR 43 HE2 0.00 0.01 -0.14 -0.04 6.85 6.69 1tmyA1 LYS 44 H 0.16 0.49 -0.17 -0.55 8.42 8.35 1tmyA1 LYS 44 HA 0.13 0.06 0.41 -0.75 4.32 4.16 1tmyA1 LYS 44 HB2 0.06 0.09 0.12 -0.04 1.87 2.09 1tmyA1 LYS 44 HB3 0.04 -0.04 -0.12 -0.04 1.79 1.63 1tmyA1 LYS 44 HG2 0.08 0.00 0.03 -0.04 1.46 1.53 1tmyA1 LYS 44 HG3 0.12 0.02 0.05 -0.04 1.46 1.61 1tmyA1 LYS 44 HD2 0.04 -0.02 -0.06 -0.04 1.69 1.61 1tmyA1 LYS 44 HD3 0.04 -0.04 -0.02 -0.04 1.68 1.61 1tmyA1 LYS 44 HE2 0.04 0.05 -0.01 -0.04 2.99 3.03 1tmyA1 LYS 44 HE3 0.02 -0.05 -0.04 -0.04 2.99 2.88 1tmyA1 GLU 45 H 0.02 0.35 -0.17 -0.55 8.60 8.25 1tmyA1 GLU 45 HA -0.01 0.11 0.79 -0.75 4.29 4.42 1tmyA1 GLU 45 HB2 -0.01 -0.05 0.11 -0.04 2.09 2.10 1tmyA1 GLU 45 HB3 0.01 -0.04 0.09 -0.04 1.99 2.01 1tmyA1 GLU 45 HG2 -0.00 0.06 0.11 -0.04 2.34 2.46 1tmyA1 GLU 45 HG3 -0.01 0.00 -0.17 -0.04 2.34 2.12 1tmyA1 LEU 46 H -0.08 0.70 -0.08 -0.55 8.37 8.37 1tmyA1 LEU 46 HA -0.06 0.18 0.96 -0.75 4.35 4.68 1tmyA1 LEU 46 HB2 -0.11 0.02 -0.13 -0.04 1.64 1.37 1tmyA1 LEU 46 HB3 -0.08 -0.08 -0.16 -0.04 1.64 1.28 1tmyA1 LEU 46 HG -0.03 -0.01 -0.08 -0.04 1.64 1.48 1tmyA1 LEU 46 HD13 -0.03 -0.05 -0.25 -0.04 0.93 0.56 1tmyA1 LEU 46 HD23 -0.03 0.02 -0.11 -0.04 0.89 0.73 1tmyA1 LYS 47 H -0.27 0.68 0.10 -0.55 8.42 8.37 1tmyA1 LYS 47 HA -0.49 0.05 0.35 -0.75 4.32 3.48 1tmyA1 LYS 47 HB2 -0.10 -0.01 -0.23 -0.04 1.87 1.49 1tmyA1 LYS 47 HB3 -0.10 0.04 0.08 -0.04 1.79 1.77 1tmyA1 LYS 47 HG2 -0.07 -0.02 0.02 -0.04 1.46 1.34 1tmyA1 LYS 47 HG3 -0.11 0.03 0.02 -0.04 1.46 1.36 1tmyA1 LYS 47 HD2 -0.00 0.01 -0.01 -0.04 1.69 1.65 1tmyA1 LYS 47 HD3 -0.03 -0.03 -0.03 -0.04 1.68 1.56 1tmyA1 LYS 47 HE2 -0.01 -0.02 -0.00 -0.04 2.99 2.91 1tmyA1 LYS 47 HE3 0.01 0.02 -0.01 -0.04 2.99 2.97 1tmyA1 PRO 48 HA -0.09 0.01 0.40 -0.51 4.44 4.25 1tmyA1 PRO 48 HB2 -0.04 0.13 -0.15 -0.04 2.28 2.17 1tmyA1 PRO 48 HB3 -0.07 -0.12 -0.18 -0.04 2.02 1.61 1tmyA1 PRO 48 HG2 -0.24 0.02 -0.12 -0.04 2.03 1.65 1tmyA1 PRO 48 HG3 -0.10 -0.09 -0.14 -0.04 2.03 1.66 1tmyA1 PRO 48 HD2 -0.96 0.12 0.18 -0.04 3.68 2.98 1tmyA1 PRO 48 HD3 -0.28 0.06 -0.16 -0.04 3.65 3.23 1tmyA1 ASP 49 H -0.02 0.25 0.34 -0.55 8.40 8.42 1tmyA1 ASP 49 HA 0.01 0.12 0.56 -0.75 4.63 4.56 1tmyA1 ASP 49 HB2 0.04 0.02 0.03 -0.04 2.71 2.75 1tmyA1 ASP 49 HB3 0.04 0.06 -0.11 -0.04 2.70 2.65 1tmyA1 ILE 50 H 0.01 0.46 0.22 -0.55 8.25 8.40 1tmyA1 ILE 50 HA 0.04 0.39 0.96 -0.75 4.18 4.82 1tmyA1 ILE 50 HB -0.01 -0.15 -0.15 -0.04 1.89 1.54 1tmyA1 ILE 50 HG12 -0.01 0.04 -0.18 -0.04 1.49 1.29 1tmyA1 ILE 50 HG13 0.03 0.14 -0.66 -0.04 1.21 0.68 1tmyA1 ILE 50 HG23 -0.04 -0.03 -0.26 -0.04 0.93 0.55 1tmyA1 ILE 50 HD13 0.04 -0.01 -0.30 -0.04 0.88 0.57 1tmyA1 VAL 51 H 0.04 0.81 0.41 -0.55 8.24 8.96 1tmyA1 VAL 51 HA 0.04 0.17 1.13 -0.75 4.13 4.72 1tmyA1 VAL 51 HB 0.07 -0.03 0.05 -0.04 2.12 2.16 1tmyA1 VAL 51 HG13 0.06 -0.03 -0.20 -0.04 0.97 0.76 1tmyA1 VAL 51 HG23 0.25 0.02 -0.26 -0.04 0.95 0.92 1tmyA1 THR 52 H 0.00 0.75 0.39 -0.55 8.28 8.88 1tmyA1 THR 52 HA -0.00 0.42 1.14 -0.75 4.39 5.19 1tmyA1 THR 52 HB -0.03 -0.05 -0.08 -0.04 4.32 4.12 1tmyA1 THR 52 HG23 -0.09 0.02 -0.20 -0.04 1.22 0.91 1tmyA1 MET 53 H 0.03 0.74 0.28 -0.55 8.47 8.98 1tmyA1 MET 53 HA 0.03 0.12 0.98 -0.75 4.52 4.90 1tmyA1 MET 53 HB2 0.02 0.05 -0.32 -0.04 2.15 1.86 1tmyA1 MET 53 HB3 0.02 0.07 -0.09 -0.04 2.03 1.99 1tmyA1 MET 53 HG2 0.01 0.04 -0.17 -0.04 2.63 2.47 1tmyA1 MET 53 HG3 0.02 0.03 -0.38 -0.04 2.56 2.19 1tmyA1 MET 53 HE3 0.01 0.02 -0.20 -0.04 2.10 1.89 1tmyA1 ASP 54 H 0.04 0.57 0.29 -0.55 8.40 8.76 1tmyA1 ASP 54 HA 0.07 0.06 0.74 -0.75 4.63 4.74 1tmyA1 ASP 54 HB2 0.07 0.09 0.24 -0.04 2.71 3.07 1tmyA1 ASP 54 HB3 0.04 0.00 0.25 -0.04 2.70 2.95 1tmyA1 ILE 55 H 0.04 0.74 0.31 -0.55 8.25 8.78 1tmyA1 ILE 55 HA 0.01 0.11 0.71 -0.75 4.18 4.26 1tmyA1 ILE 55 HB 0.00 -0.09 0.11 -0.04 1.89 1.87 1tmyA1 ILE 55 HG12 0.03 0.28 -0.03 -0.04 1.49 1.72 1tmyA1 ILE 55 HG13 0.01 -0.09 -0.16 -0.04 1.21 0.92 1tmyA1 ILE 55 HG23 0.02 0.04 -0.32 -0.04 0.93 0.63 1tmyA1 ILE 55 HD13 -0.01 -0.01 -0.20 -0.04 0.88 0.63 1tmyA1 THR 56 H 0.02 0.08 0.01 -0.55 8.28 7.84 1tmyA1 THR 56 HA -0.00 0.12 0.67 -0.75 4.39 4.43 1tmyA1 THR 56 HB -0.01 0.06 0.08 -0.04 4.32 4.41 1tmyA1 THR 56 HG23 -0.00 -0.02 -0.12 -0.04 1.22 1.04 1tmyA1 MET 57 H 0.01 0.04 -0.29 -0.55 8.47 7.68 1tmyA1 MET 57 HA 0.00 0.30 0.90 -0.75 4.52 4.96 1tmyA1 MET 57 HB2 0.01 -0.05 0.11 -0.04 2.15 2.18 1tmyA1 MET 57 HB3 0.00 -0.04 0.05 -0.04 2.03 2.00 1tmyA1 MET 57 HG2 0.00 0.07 0.01 -0.04 2.63 2.67 1tmyA1 MET 57 HG3 0.00 0.02 -0.20 -0.04 2.56 2.34 1tmyA1 MET 57 HE3 0.01 0.02 -0.01 -0.04 2.10 2.07 1tmyA1 PRO 58 HA -0.00 0.03 0.42 -0.51 4.44 4.38 1tmyA1 PRO 58 HB2 -0.00 0.08 0.03 -0.04 2.28 2.35 1tmyA1 PRO 58 HB3 -0.01 0.06 0.11 -0.04 2.02 2.14 1tmyA1 PRO 58 HG2 -0.01 0.06 0.11 -0.04 2.03 2.15 1tmyA1 PRO 58 HG3 -0.01 0.09 0.09 -0.04 2.03 2.16 1tmyA1 PRO 58 HD2 -0.00 0.09 0.26 -0.04 3.68 3.98 1tmyA1 PRO 58 HD3 -0.00 0.44 0.06 -0.04 3.65 4.10 1tmyA1 GLU 59 H -0.00 0.17 -0.14 -0.55 8.60 8.09 1tmyA1 GLU 59 HA -0.00 0.11 0.32 -0.75 4.29 3.97 1tmyA1 GLU 59 HB2 0.00 0.06 0.12 -0.04 2.09 2.23 1tmyA1 GLU 59 HB3 -0.00 0.02 0.10 -0.04 1.99 2.07 1tmyA1 GLU 59 HG2 0.00 0.03 -0.28 -0.04 2.34 2.05 1tmyA1 GLU 59 HG3 0.00 0.05 -0.04 -0.04 2.34 2.31 1tmyA1 MET 60 H 0.00 0.38 -0.78 -0.55 8.47 7.53 1tmyA1 MET 60 HA 0.00 0.25 0.95 -0.75 4.52 4.96 1tmyA1 MET 60 HB2 0.01 0.11 0.15 -0.04 2.15 2.37 1tmyA1 MET 60 HB3 0.01 -0.10 0.19 -0.04 2.03 2.08 1tmyA1 MET 60 HG2 0.01 0.10 -0.10 -0.04 2.63 2.59 1tmyA1 MET 60 HG3 0.01 -0.07 -0.08 -0.04 2.56 2.37 1tmyA1 MET 60 HE3 0.01 0.01 0.03 -0.04 2.10 2.11 1tmyA1 ASN 61 H 0.00 0.92 -0.05 -0.55 8.53 8.85 1tmyA1 ASN 61 HA -0.00 0.03 0.38 -0.75 4.76 4.42 1tmyA1 ASN 61 HB2 -0.00 0.12 -0.25 -0.04 2.88 2.71 1tmyA1 ASN 61 HB3 -0.00 0.04 0.19 -0.04 2.79 2.98 1tmyA1 ASN 61 HD21 -0.00 0.04 0.03 -0.04 7.03 7.06 1tmyA1 ASN 61 HD22 -0.00 0.05 0.02 -0.04 7.74 7.76 1tmyA1 GLY 62 H 0.00 0.18 -0.08 -0.55 8.43 7.98 1tmyA1 GLY 62 HA2 0.00 0.02 0.34 -0.51 4.01 3.86 1tmyA1 GLY 62 HA3 0.01 0.17 0.27 -0.51 4.01 3.94 1tmyA1 ILE 63 H -0.00 0.04 -0.33 -0.55 8.25 7.41 1tmyA1 ILE 63 HA -0.01 0.16 0.47 -0.75 4.18 4.05 1tmyA1 ILE 63 HB -0.01 -0.01 -0.01 -0.04 1.89 1.82 1tmyA1 ILE 63 HG12 -0.01 0.05 -0.08 -0.04 1.49 1.42 1tmyA1 ILE 63 HG13 -0.01 -0.11 0.00 -0.04 1.21 1.05 1tmyA1 ILE 63 HG23 -0.01 0.04 -0.09 -0.04 0.93 0.82 1tmyA1 ILE 63 HD13 -0.01 0.04 -0.07 -0.04 0.88 0.79 1tmyA1 ASP 64 H -0.01 0.21 -0.25 -0.55 8.40 7.81 1tmyA1 ASP 64 HA -0.01 0.13 0.45 -0.75 4.63 4.44 1tmyA1 ASP 64 HB2 -0.01 -0.05 0.11 -0.04 2.71 2.72 1tmyA1 ASP 64 HB3 -0.01 0.06 0.07 -0.04 2.70 2.78 1tmyA1 ALA 65 H -0.01 0.23 -0.29 -0.55 8.40 7.78 1tmyA1 ALA 65 HA -0.02 0.03 0.36 -0.75 4.34 3.96 1tmyA1 ALA 65 HB3 -0.00 -0.00 0.12 -0.04 1.41 1.48 1tmyA1 ILE 66 H -0.02 0.41 -0.21 -0.55 8.25 7.88 1tmyA1 ILE 66 HA -0.05 0.00 0.25 -0.75 4.18 3.63 1tmyA1 ILE 66 HB -0.02 0.09 0.07 -0.04 1.89 1.99 1tmyA1 ILE 66 HG12 -0.01 -0.02 -0.11 -0.04 1.49 1.31 1tmyA1 ILE 66 HG13 -0.01 0.09 -0.02 -0.04 1.21 1.23 1tmyA1 ILE 66 HG23 -0.02 0.04 -0.35 -0.04 0.93 0.56 1tmyA1 ILE 66 HD13 0.00 -0.02 -0.10 -0.04 0.88 0.73 1tmyA1 LYS 67 H -0.03 0.37 -0.21 -0.55 8.42 8.00 1tmyA1 LYS 67 HA -0.03 0.21 0.56 -0.75 4.32 4.31 1tmyA1 LYS 67 HB2 -0.02 -0.02 0.11 -0.04 1.87 1.89 1tmyA1 LYS 67 HB3 -0.02 -0.01 0.08 -0.04 1.79 1.80 1tmyA1 LYS 67 HG2 -0.02 0.07 0.06 -0.04 1.46 1.52 1tmyA1 LYS 67 HG3 -0.02 0.17 0.12 -0.04 1.46 1.69 1tmyA1 LYS 67 HD2 -0.01 0.01 0.01 -0.04 1.69 1.66 1tmyA1 LYS 67 HD3 -0.01 0.01 -0.01 -0.04 1.68 1.63 1tmyA1 LYS 67 HE2 -0.01 -0.07 -0.12 -0.04 2.99 2.75 1tmyA1 LYS 67 HE3 -0.01 -0.02 -0.02 -0.04 2.99 2.89 1tmyA1 GLU 68 H -0.04 0.51 -0.17 -0.55 8.60 8.36 1tmyA1 GLU 68 HA -0.04 0.02 0.40 -0.75 4.29 3.92 1tmyA1 GLU 68 HB2 -0.04 0.08 0.16 -0.04 2.09 2.25 1tmyA1 GLU 68 HB3 -0.03 -0.05 0.01 -0.04 1.99 1.88 1tmyA1 GLU 68 HG2 -0.02 0.16 0.05 -0.04 2.34 2.49 1tmyA1 GLU 68 HG3 -0.02 -0.13 -0.09 -0.04 2.34 2.07 1tmyA1 ILE 69 H -0.10 0.53 -0.05 -0.55 8.25 8.08 1tmyA1 ILE 69 HA -0.26 -0.01 0.42 -0.75 4.18 3.57 1tmyA1 ILE 69 HB -0.18 0.08 0.06 -0.04 1.89 1.80 1tmyA1 ILE 69 HG12 -0.45 0.00 -0.04 -0.04 1.49 0.97 1tmyA1 ILE 69 HG13 -0.15 -0.06 0.03 -0.04 1.21 0.98 1tmyA1 ILE 69 HG23 -0.63 0.02 -0.27 -0.04 0.93 0.02 1tmyA1 ILE 69 HD13 -0.08 -0.03 -0.22 -0.04 0.88 0.51 1tmyA1 MET 70 H -0.10 0.53 -0.28 -0.55 8.47 8.08 1tmyA1 MET 70 HA -0.08 0.17 0.23 -0.75 4.52 4.09 1tmyA1 MET 70 HB2 -0.04 0.04 0.03 -0.04 2.15 2.13 1tmyA1 MET 70 HB3 -0.03 -0.03 0.01 -0.04 2.03 1.93 1tmyA1 MET 70 HG2 -0.06 0.10 0.06 -0.04 2.63 2.68 1tmyA1 MET 70 HG3 -0.03 0.18 0.07 -0.04 2.56 2.74 1tmyA1 MET 70 HE3 -0.01 -0.01 0.13 -0.04 2.10 2.17 1tmyA1 LYS 71 H -0.06 0.37 -0.44 -0.55 8.42 7.73 1tmyA1 LYS 71 HA -0.02 0.02 0.58 -0.75 4.32 4.15 1tmyA1 LYS 71 HB2 -0.03 0.16 0.25 -0.04 1.87 2.21 1tmyA1 LYS 71 HB3 -0.02 -0.08 -0.01 -0.04 1.79 1.64 1tmyA1 LYS 71 HG2 -0.02 -0.02 0.05 -0.04 1.46 1.44 1tmyA1 LYS 71 HG3 -0.02 0.13 0.03 -0.04 1.46 1.56 1tmyA1 LYS 71 HD2 -0.01 -0.02 0.00 -0.04 1.69 1.62 1tmyA1 LYS 71 HD3 -0.01 -0.04 0.00 -0.04 1.68 1.59 1tmyA1 LYS 71 HE2 -0.02 0.03 -0.07 -0.04 2.99 2.89 1tmyA1 LYS 71 HE3 -0.01 -0.05 -0.03 -0.04 2.99 2.86 1tmyA1 ILE 72 H -0.06 0.46 0.01 -0.55 8.25 8.12 1tmyA1 ILE 72 HA -0.00 -0.03 0.36 -0.75 4.18 3.76 1tmyA1 ILE 72 HB -0.08 0.09 0.14 -0.04 1.89 1.99 1tmyA1 ILE 72 HG12 0.01 -0.04 0.04 -0.04 1.49 1.45 1tmyA1 ILE 72 HG13 -0.02 -0.04 0.04 -0.04 1.21 1.16 1tmyA1 ILE 72 HG23 0.05 -0.02 -0.08 -0.04 0.93 0.85 1tmyA1 ILE 72 HD13 -0.01 -0.03 -0.05 -0.04 0.88 0.76 1tmyA1 ASP 73 H -0.07 0.32 -0.57 -0.55 8.40 7.53 1tmyA1 ASP 73 HA 0.03 0.11 0.65 -0.75 4.63 4.65 1tmyA1 ASP 73 HB2 0.16 0.06 -0.18 -0.04 2.71 2.70 1tmyA1 ASP 73 HB3 -0.04 -0.03 0.03 -0.04 2.70 2.62 1tmyA1 PRO 74 HA -0.01 0.18 0.44 -0.51 4.44 4.54 1tmyA1 PRO 74 HB2 0.00 -0.02 0.04 -0.04 2.28 2.25 1tmyA1 PRO 74 HB3 -0.00 0.03 0.17 -0.04 2.02 2.18 1tmyA1 PRO 74 HG2 0.01 -0.04 0.07 -0.04 2.03 2.03 1tmyA1 PRO 74 HG3 0.00 0.02 0.09 -0.04 2.03 2.10 1tmyA1 PRO 74 HD2 0.02 0.05 0.11 -0.04 3.68 3.82 1tmyA1 PRO 74 HD3 0.00 0.32 -0.06 -0.04 3.65 3.87 1tmyA1 ASN 75 H 0.02 0.04 -0.46 -0.55 8.53 7.59 1tmyA1 ASN 75 HA 0.02 0.24 0.83 -0.75 4.76 5.09 1tmyA1 ASN 75 HB2 0.03 -0.01 0.04 -0.04 2.88 2.90 1tmyA1 ASN 75 HB3 0.02 0.01 0.14 -0.04 2.79 2.93 1tmyA1 ASN 75 HD21 0.01 -0.05 -0.06 -0.04 7.03 6.88 1tmyA1 ASN 75 HD22 0.01 0.07 -0.03 -0.04 7.74 7.75 1tmyA1 ALA 76 H 0.01 0.47 -0.27 -0.55 8.40 8.06 1tmyA1 ALA 76 HA 0.13 0.04 0.44 -0.75 4.34 4.20 1tmyA1 ALA 76 HB3 -0.06 -0.02 -0.07 -0.04 1.41 1.22 1tmyA1 LYS 77 H 0.10 0.20 0.05 -0.55 8.42 8.21 1tmyA1 LYS 77 HA 0.03 0.19 0.97 -0.75 4.32 4.75 1tmyA1 LYS 77 HB2 0.04 0.14 0.30 -0.04 1.87 2.31 1tmyA1 LYS 77 HB3 0.02 -0.07 0.11 -0.04 1.79 1.81 1tmyA1 LYS 77 HG2 0.02 0.02 0.06 -0.04 1.46 1.52 1tmyA1 LYS 77 HG3 0.04 0.08 -0.36 -0.04 1.46 1.18 1tmyA1 LYS 77 HD2 0.04 0.03 0.11 -0.04 1.69 1.84 1tmyA1 LYS 77 HD3 0.03 0.02 0.07 -0.04 1.68 1.76 1tmyA1 LYS 77 HE2 0.02 0.01 0.08 -0.04 2.99 3.06 1tmyA1 LYS 77 HE3 0.03 -0.00 0.06 -0.04 2.99 3.04 1tmyA1 ILE 78 H 0.02 0.29 0.17 -0.55 8.25 8.18 1tmyA1 ILE 78 HA 0.03 0.26 1.17 -0.75 4.18 4.88 1tmyA1 ILE 78 HB 0.01 -0.01 0.00 -0.04 1.89 1.85 1tmyA1 ILE 78 HG12 0.02 -0.01 -0.25 -0.04 1.49 1.21 1tmyA1 ILE 78 HG13 -0.00 0.06 -0.46 -0.04 1.21 0.77 1tmyA1 ILE 78 HG23 0.01 -0.05 -0.33 -0.04 0.93 0.53 1tmyA1 ILE 78 HD13 -0.06 -0.00 -0.19 -0.04 0.88 0.59 1tmyA1 ILE 79 H 0.01 0.96 0.44 -0.55 8.25 9.11 1tmyA1 ILE 79 HA 0.03 0.20 0.94 -0.75 4.18 4.60 1tmyA1 ILE 79 HB -0.02 -0.06 0.05 -0.04 1.89 1.82 1tmyA1 ILE 79 HG12 -0.03 0.03 -0.25 -0.04 1.49 1.20 1tmyA1 ILE 79 HG13 -0.02 0.00 -0.38 -0.04 1.21 0.77 1tmyA1 ILE 79 HG23 -0.00 -0.02 -0.43 -0.04 0.93 0.44 1tmyA1 ILE 79 HD13 -0.09 0.01 -0.30 -0.04 0.88 0.46 1tmyA1 VAL 80 H 0.08 0.58 0.32 -0.55 8.24 8.67 1tmyA1 VAL 80 HA 0.05 0.27 0.97 -0.75 4.13 4.67 1tmyA1 VAL 80 HB 0.04 0.01 -0.01 -0.04 2.12 2.12 1tmyA1 VAL 80 HG13 0.10 0.04 0.00 -0.04 0.97 1.07 1tmyA1 VAL 80 HG23 0.04 0.02 -0.14 -0.04 0.95 0.84 1tmyA1 CYS 81 H 0.08 0.54 0.22 -0.55 8.50 8.79 1tmyA1 CYS 81 HA 0.17 0.24 0.81 -0.75 4.58 5.05 1tmyA1 CYS 81 HB2 0.13 -0.18 0.08 -0.04 2.97 2.96 1tmyA1 CYS 81 HB3 0.27 -0.01 -0.04 -0.04 2.97 3.14 1tmyA1 SER 82 H 0.11 0.42 0.28 -0.55 8.46 8.72 1tmyA1 SER 82 HA 0.02 0.03 0.74 -0.75 4.49 4.53 1tmyA1 SER 82 HB2 -0.01 -0.02 0.07 -0.04 3.95 3.95 1tmyA1 SER 82 HB3 0.03 0.05 -0.36 -0.04 3.93 3.60 1tmyA1 ALA 83 H -0.01 0.17 0.18 -0.55 8.40 8.19 1tmyA1 ALA 83 HA -0.03 0.21 1.00 -0.75 4.34 4.76 1tmyA1 ALA 83 HB3 -0.03 0.01 0.10 -0.04 1.41 1.45 1tmyA1 MET 84 H -0.02 0.22 0.17 -0.55 8.47 8.30 1tmyA1 MET 84 HA 0.00 0.03 0.55 -0.75 4.52 4.35 1tmyA1 MET 84 HB2 -0.01 -0.01 0.19 -0.04 2.15 2.27 1tmyA1 MET 84 HB3 -0.00 0.03 0.04 -0.04 2.03 2.06 1tmyA1 MET 84 HG2 0.01 -0.00 0.07 -0.04 2.63 2.66 1tmyA1 MET 84 HG3 -0.01 0.16 0.17 -0.04 2.56 2.84 1tmyA1 MET 84 HE3 0.00 -0.01 0.01 -0.04 2.10 2.06 1tmyA1 GLY 85 H -0.01 0.14 0.18 -0.55 8.43 8.20 1tmyA1 GLY 85 HA2 -0.02 0.03 0.35 -0.51 4.01 3.86 1tmyA1 GLY 85 HA3 -0.01 0.19 0.58 -0.51 4.01 4.25 1tmyA1 GLN 86 H -0.03 0.40 -0.14 -0.55 8.47 8.15 1tmyA1 GLN 86 HA -0.03 0.23 0.83 -0.75 4.36 4.63 1tmyA1 GLN 86 HB2 -0.04 0.01 0.17 -0.04 2.15 2.25 1tmyA1 GLN 86 HB3 -0.03 -0.04 0.20 -0.04 2.02 2.11 1tmyA1 GLN 86 HG2 -0.02 0.09 -0.14 -0.04 2.40 2.29 1tmyA1 GLN 86 HG3 -0.02 0.10 -0.20 -0.04 2.39 2.23 1tmyA1 GLN 86 HE21 -0.01 0.28 0.27 -0.04 6.97 7.47 1tmyA1 GLN 86 HE22 -0.01 0.02 0.08 -0.04 7.69 7.74 1tmyA1 GLN 87 H -0.05 0.25 -0.44 -0.55 8.47 7.68 1tmyA1 GLN 87 HA -0.15 0.09 0.33 -0.75 4.36 3.88 1tmyA1 GLN 87 HB2 -0.06 0.07 -0.07 -0.04 2.15 2.05 1tmyA1 GLN 87 HB3 -0.08 0.07 0.04 -0.04 2.02 2.01 1tmyA1 GLN 87 HG2 -0.04 0.07 -0.07 -0.04 2.40 2.32 1tmyA1 GLN 87 HG3 -0.03 0.09 0.00 -0.04 2.39 2.41 1tmyA1 GLN 87 HE21 -0.03 -0.00 0.01 -0.04 6.97 6.91 1tmyA1 GLN 87 HE22 -0.09 0.05 -0.01 -0.04 7.69 7.60 1tmyA1 ALA 88 H -0.05 0.15 -0.13 -0.55 8.40 7.82 1tmyA1 ALA 88 HA -0.05 0.17 0.56 -0.75 4.34 4.26 1tmyA1 ALA 88 HB3 -0.03 0.03 0.05 -0.04 1.41 1.43 1tmyA1 MET 89 H -0.05 0.14 -0.12 -0.55 8.47 7.89 1tmyA1 MET 89 HA -0.03 0.06 0.52 -0.75 4.52 4.32 1tmyA1 MET 89 HB2 -0.04 0.09 0.15 -0.04 2.15 2.31 1tmyA1 MET 89 HB3 -0.03 0.03 -0.05 -0.04 2.03 1.94 1tmyA1 MET 89 HG2 -0.02 0.01 0.05 -0.04 2.63 2.63 1tmyA1 MET 89 HG3 -0.02 -0.00 0.06 -0.04 2.56 2.56 1tmyA1 MET 89 HE3 -0.03 0.03 0.04 -0.04 2.10 2.09 1tmyA1 VAL 90 H -0.09 0.38 -0.19 -0.55 8.24 7.79 1tmyA1 VAL 90 HA -0.08 0.04 0.36 -0.75 4.13 3.69 1tmyA1 VAL 90 HB -0.26 0.12 0.10 -0.04 2.12 2.04 1tmyA1 VAL 90 HG13 -0.56 0.01 -0.16 -0.04 0.97 0.22 1tmyA1 VAL 90 HG23 -0.18 0.07 -0.10 -0.04 0.95 0.71 1tmyA1 ILE 91 H -0.10 0.40 -0.22 -0.55 8.25 7.78 1tmyA1 ILE 91 HA -0.06 0.06 0.28 -0.75 4.18 3.71 1tmyA1 ILE 91 HB -0.05 0.07 0.20 -0.04 1.89 2.07 1tmyA1 ILE 91 HG12 -0.06 0.01 0.01 -0.04 1.49 1.41 1tmyA1 ILE 91 HG13 -0.10 0.12 0.10 -0.04 1.21 1.28 1tmyA1 ILE 91 HG23 -0.03 0.00 -0.10 -0.04 0.93 0.77 1tmyA1 ILE 91 HD13 -0.04 -0.03 -0.03 -0.04 0.88 0.74 1tmyA1 GLU 92 H -0.04 0.48 -0.12 -0.55 8.60 8.38 1tmyA1 GLU 92 HA -0.02 0.03 0.41 -0.75 4.29 3.96 1tmyA1 GLU 92 HB2 -0.03 0.00 0.25 -0.04 2.09 2.27 1tmyA1 GLU 92 HB3 -0.02 -0.02 -0.10 -0.04 1.99 1.81 1tmyA1 GLU 92 HG2 -0.02 -0.00 0.04 -0.04 2.34 2.31 1tmyA1 GLU 92 HG3 -0.01 -0.06 -0.00 -0.04 2.34 2.23 1tmyA1 ALA 93 H -0.03 0.75 -0.14 -0.55 8.40 8.43 1tmyA1 ALA 93 HA -0.01 -0.04 0.51 -0.75 4.34 4.05 1tmyA1 ALA 93 HB3 -0.00 -0.02 0.05 -0.04 1.41 1.40 1tmyA1 ILE 94 H -0.01 0.55 -0.26 -0.55 8.25 7.97 1tmyA1 ILE 94 HA 0.02 0.13 0.43 -0.75 4.18 4.01 1tmyA1 ILE 94 HB 0.00 -0.02 0.06 -0.04 1.89 1.90 1tmyA1 ILE 94 HG12 0.08 -0.06 -0.12 -0.04 1.49 1.35 1tmyA1 ILE 94 HG13 0.05 0.39 -0.09 -0.04 1.21 1.52 1tmyA1 ILE 94 HG23 0.02 0.00 -0.29 -0.04 0.93 0.61 1tmyA1 ILE 94 HD13 0.11 -0.08 -0.27 -0.04 0.88 0.59 1tmyA1 LYS 95 H -0.01 0.67 0.03 -0.55 8.42 8.56 1tmyA1 LYS 95 HA -0.00 0.05 0.51 -0.75 4.32 4.12 1tmyA1 LYS 95 HB2 -0.01 0.01 0.12 -0.04 1.87 1.96 1tmyA1 LYS 95 HB3 -0.01 -0.05 0.07 -0.04 1.79 1.76 1tmyA1 LYS 95 HG2 -0.01 -0.02 0.03 -0.04 1.46 1.42 1tmyA1 LYS 95 HG3 -0.01 0.26 0.01 -0.04 1.46 1.68 1tmyA1 LYS 95 HD2 -0.01 -0.06 -0.05 -0.04 1.69 1.53 1tmyA1 LYS 95 HD3 -0.01 -0.00 -0.01 -0.04 1.68 1.62 1tmyA1 LYS 95 HE2 -0.01 0.02 -0.03 -0.04 2.99 2.93 1tmyA1 LYS 95 HE3 -0.02 -0.05 -0.09 -0.04 2.99 2.79 1tmyA1 ALA 96 H -0.01 0.42 -0.40 -0.55 8.40 7.87 1tmyA1 ALA 96 HA -0.01 0.02 0.39 -0.75 4.34 3.98 1tmyA1 ALA 96 HB3 -0.01 -0.04 0.07 -0.04 1.41 1.38 1tmyA1 GLY 97 H 0.00 0.40 -0.50 -0.55 8.43 7.78 1tmyA1 GLY 97 HA2 0.00 0.04 0.24 -0.51 4.01 3.78 1tmyA1 GLY 97 HA3 -0.01 0.17 0.91 -0.51 4.01 4.58 1tmyA1 ALA 98 H 0.01 0.33 0.08 -0.55 8.40 8.27 1tmyA1 ALA 98 HA 0.01 -0.00 0.46 -0.75 4.34 4.06 1tmyA1 ALA 98 HB3 0.03 -0.06 -0.10 -0.04 1.41 1.23 1tmyA1 LYS 99 H 0.02 0.46 0.41 -0.55 8.42 8.75 1tmyA1 LYS 99 HA 0.03 0.17 0.61 -0.75 4.32 4.38 1tmyA1 LYS 99 HB2 0.01 -0.06 0.09 -0.04 1.87 1.87 1tmyA1 LYS 99 HB3 0.01 -0.03 0.05 -0.04 1.79 1.79 1tmyA1 LYS 99 HG2 0.02 -0.08 0.22 -0.04 1.46 1.57 1tmyA1 LYS 99 HG3 0.01 0.05 0.11 -0.04 1.46 1.59 1tmyA1 LYS 99 HD2 0.02 -0.07 0.07 -0.04 1.69 1.67 1tmyA1 LYS 99 HD3 0.01 0.18 0.01 -0.04 1.68 1.84 1tmyA1 LYS 99 HE2 0.01 0.09 0.06 -0.04 2.99 3.11 1tmyA1 LYS 99 HE3 0.01 -0.05 0.05 -0.04 2.99 2.96 1tmyA1 ASP 100 H 0.06 0.24 0.13 -0.55 8.40 8.28 1tmyA1 ASP 100 HA 0.13 0.09 0.50 -0.75 4.63 4.60 1tmyA1 ASP 100 HB2 -0.01 0.24 -0.32 -0.04 2.71 2.58 1tmyA1 ASP 100 HB3 -0.02 -0.05 -0.17 -0.04 2.70 2.41 1tmyA1 PHE 101 H -0.22 0.29 0.18 -0.55 8.34 8.04 1tmyA1 PHE 101 HA 0.01 0.24 1.00 -0.75 4.62 5.11 1tmyA1 PHE 101 HB2 0.02 0.04 -0.04 -0.04 3.15 3.13 1tmyA1 PHE 101 HB3 0.01 0.01 -0.18 -0.04 3.06 2.86 1tmyA1 PHE 101 HD2 0.01 0.01 -0.30 -0.04 7.28 6.96 1tmyA1 PHE 101 HE2 0.01 0.01 -0.09 -0.04 7.38 7.26 1tmyA1 PHE 101 HZ 0.01 0.00 -0.06 -0.04 7.32 7.23 1tmyA1 ILE 102 H 0.20 0.71 0.37 -0.55 8.25 8.99 1tmyA1 ILE 102 HA 0.01 0.11 0.55 -0.75 4.18 4.10 1tmyA1 ILE 102 HB 0.13 0.02 -0.02 -0.04 1.89 1.99 1tmyA1 ILE 102 HG12 -0.04 0.04 -0.22 -0.04 1.49 1.23 1tmyA1 ILE 102 HG13 -0.04 -0.07 -0.14 -0.04 1.21 0.92 1tmyA1 ILE 102 HG23 0.30 -0.04 -0.24 -0.04 0.93 0.92 1tmyA1 ILE 102 HD13 -0.07 -0.01 -0.47 -0.04 0.88 0.29 1tmyA1 VAL 103 H 0.13 0.21 0.10 -0.55 8.24 8.12 1tmyA1 VAL 103 HA 0.12 0.13 0.83 -0.75 4.13 4.45 1tmyA1 VAL 103 HB 0.13 -0.00 0.02 -0.04 2.12 2.22 1tmyA1 VAL 103 HG13 0.04 -0.01 -0.30 -0.04 0.97 0.66 1tmyA1 VAL 103 HG23 0.26 -0.01 -0.27 -0.04 0.95 0.89 1tmyA1 LYS 104 H -0.05 0.64 0.27 -0.55 8.42 8.72 1tmyA1 LYS 104 HA -0.35 -0.01 0.16 -0.75 4.32 3.37 1tmyA1 LYS 104 HB2 -0.19 -0.02 0.03 -0.04 1.87 1.65 1tmyA1 LYS 104 HB3 -0.38 -0.03 0.06 -0.04 1.79 1.40 1tmyA1 LYS 104 HG2 -1.49 -0.04 -0.04 -0.04 1.46 -0.15 1tmyA1 LYS 104 HG3 -0.32 -0.00 -0.06 -0.04 1.46 1.04 1tmyA1 LYS 104 HD2 -0.12 0.01 -0.15 -0.04 1.69 1.39 1tmyA1 LYS 104 HD3 -0.24 -0.01 -0.04 -0.04 1.68 1.35 1tmyA1 LYS 104 HE2 -0.01 0.04 -0.07 -0.04 2.99 2.91 1tmyA1 LYS 104 HE3 0.06 -0.05 -0.14 -0.04 2.99 2.82 1tmyA1 PRO 105 HA -0.24 -0.04 0.38 -0.51 4.44 4.02 1tmyA1 PRO 105 HB2 -0.01 0.12 -0.01 -0.04 2.28 2.34 1tmyA1 PRO 105 HB3 -0.04 0.00 0.12 -0.04 2.02 2.07 1tmyA1 PRO 105 HG2 -0.01 0.06 0.05 -0.04 2.03 2.09 1tmyA1 PRO 105 HG3 -0.02 0.03 0.11 -0.04 2.03 2.11 1tmyA1 PRO 105 HD2 -0.02 0.14 -0.13 -0.04 3.68 3.63 1tmyA1 PRO 105 HD3 -0.04 0.05 0.45 -0.04 3.65 4.07 1tmyA1 PHE 106 H -0.40 0.04 0.12 -0.55 8.34 7.55 1tmyA1 PHE 106 HA 0.00 0.20 0.33 -0.75 4.62 4.39 1tmyA1 PHE 106 HB2 -0.02 0.01 -0.09 -0.04 3.15 3.02 1tmyA1 PHE 106 HB3 -0.02 -0.00 -0.15 -0.04 3.06 2.85 1tmyA1 PHE 106 HD2 -0.03 0.03 -0.12 -0.04 7.28 7.12 1tmyA1 PHE 106 HE2 -0.04 -0.01 -0.07 -0.04 7.38 7.23 1tmyA1 PHE 106 HZ -0.02 -0.03 -0.08 -0.04 7.32 7.15 1tmyA1 GLN 107 H 0.15 0.15 0.17 -0.55 8.47 8.39 1tmyA1 GLN 107 HA 0.07 0.24 0.81 -0.75 4.36 4.72 1tmyA1 GLN 107 HB2 0.04 -0.10 0.25 -0.04 2.15 2.30 1tmyA1 GLN 107 HB3 0.03 0.00 0.10 -0.04 2.02 2.11 1tmyA1 GLN 107 HG2 0.04 0.08 -0.09 -0.04 2.40 2.38 1tmyA1 GLN 107 HG3 0.05 0.14 0.03 -0.04 2.39 2.57 1tmyA1 GLN 107 HE21 0.02 0.02 0.00 -0.04 6.97 6.96 1tmyA1 GLN 107 HE22 0.02 0.00 0.01 -0.04 7.69 7.68 1tmyA1 PRO 108 HA -0.01 0.02 0.37 -0.51 4.44 4.32 1tmyA1 PRO 108 HB2 0.01 0.06 0.05 -0.04 2.28 2.36 1tmyA1 PRO 108 HB3 0.00 0.09 0.08 -0.04 2.02 2.15 1tmyA1 PRO 108 HG2 0.03 0.08 0.08 -0.04 2.03 2.17 1tmyA1 PRO 108 HG3 0.03 0.05 0.05 -0.04 2.03 2.12 1tmyA1 PRO 108 HD2 0.04 0.12 0.23 -0.04 3.68 4.03 1tmyA1 PRO 108 HD3 0.08 0.32 0.08 -0.04 3.65 4.08 1tmyA1 SER 109 H 0.01 0.12 -0.26 -0.55 8.46 7.79 1tmyA1 SER 109 HA -0.01 0.14 0.42 -0.75 4.49 4.29 1tmyA1 SER 109 HB2 -0.00 0.06 -0.04 -0.04 3.95 3.93 1tmyA1 SER 109 HB3 0.00 0.06 0.05 -0.04 3.93 4.00 1tmyA1 ARG 110 H 0.00 0.38 -0.14 -0.55 8.46 8.14 1tmyA1 ARG 110 HA -0.04 0.18 0.73 -0.75 4.34 4.47 1tmyA1 ARG 110 HB2 0.01 -0.01 0.20 -0.04 1.90 2.06 1tmyA1 ARG 110 HB3 -0.04 0.02 0.09 -0.04 1.80 1.83 1tmyA1 ARG 110 HG2 -0.03 0.06 -0.02 -0.04 1.67 1.65 1tmyA1 ARG 110 HG3 -0.00 -0.05 0.01 -0.04 1.67 1.59 1tmyA1 ARG 110 HD2 -0.01 -0.02 0.03 -0.04 3.22 3.18 1tmyA1 ARG 110 HD3 -0.05 0.02 0.04 -0.04 3.22 3.19 1tmyA1 VAL 111 H -0.03 0.37 -0.15 -0.55 8.24 7.88 1tmyA1 VAL 111 HA -0.09 0.04 0.32 -0.75 4.13 3.64 1tmyA1 VAL 111 HB -0.10 0.14 0.06 -0.04 2.12 2.18 1tmyA1 VAL 111 HG13 -0.21 0.01 -0.21 -0.04 0.97 0.51 1tmyA1 VAL 111 HG23 -0.13 -0.01 -0.12 -0.04 0.95 0.64 1tmyA1 VAL 112 H -0.05 0.48 -0.13 -0.55 8.24 8.00 1tmyA1 VAL 112 HA -0.09 0.06 0.31 -0.75 4.13 3.66 1tmyA1 VAL 112 HB -0.01 0.00 0.14 -0.04 2.12 2.21 1tmyA1 VAL 112 HG13 0.04 0.02 -0.07 -0.04 0.97 0.93 1tmyA1 VAL 112 HG23 -0.01 0.01 0.02 -0.04 0.95 0.93 1tmyA1 GLU 113 H -0.04 0.32 -0.58 -0.55 8.60 7.76 1tmyA1 GLU 113 HA -0.02 0.03 0.39 -0.75 4.29 3.94 1tmyA1 GLU 113 HB2 -0.03 0.04 0.16 -0.04 2.09 2.22 1tmyA1 GLU 113 HB3 -0.05 0.07 0.20 -0.04 1.99 2.18 1tmyA1 GLU 113 HG2 -0.06 0.00 -0.19 -0.04 2.34 2.05 1tmyA1 GLU 113 HG3 -0.03 -0.02 0.05 -0.04 2.34 2.30 1tmyA1 ALA 114 H -0.08 0.39 -0.44 -0.55 8.40 7.72 1tmyA1 ALA 114 HA -0.08 0.03 0.48 -0.75 4.34 4.01 1tmyA1 ALA 114 HB3 -0.10 0.00 0.02 -0.04 1.41 1.28 1tmyA1 LEU 115 H -0.16 0.65 0.01 -0.55 8.37 8.32 1tmyA1 LEU 115 HA -0.21 -0.02 0.23 -0.75 4.35 3.60 1tmyA1 LEU 115 HB2 -0.40 0.03 0.09 -0.04 1.64 1.31 1tmyA1 LEU 115 HB3 -1.05 0.06 -0.12 -0.04 1.64 0.50 1tmyA1 LEU 115 HG -0.67 0.01 -0.12 -0.04 1.64 0.82 1tmyA1 LEU 115 HD13 -0.23 0.01 -0.14 -0.04 0.93 0.53 1tmyA1 LEU 115 HD23 -0.46 -0.02 -0.17 -0.04 0.89 0.20 1tmyA1 ASN 116 H -0.04 0.49 -0.50 -0.55 8.53 7.93 1tmyA1 ASN 116 HA 0.13 0.05 0.29 -0.75 4.76 4.48 1tmyA1 ASN 116 HB2 0.02 0.01 0.11 -0.04 2.88 2.97 1tmyA1 ASN 116 HB3 0.04 -0.04 -0.05 -0.04 2.79 2.70 1tmyA1 ASN 116 HD21 0.07 -0.05 -0.05 -0.04 7.03 6.95 1tmyA1 ASN 116 HD22 0.03 -0.06 -0.05 -0.04 7.74 7.62 1tmyA1 LYS 117 H -0.02 0.53 -0.05 -0.55 8.42 8.33 1tmyA1 LYS 117 HA 0.00 -0.02 0.37 -0.75 4.32 3.92 1tmyA1 LYS 117 HB2 -0.03 -0.01 0.11 -0.04 1.87 1.90 1tmyA1 LYS 117 HB3 -0.01 -0.05 0.05 -0.04 1.79 1.74 1tmyA1 LYS 117 HG2 -0.02 -0.08 0.09 -0.04 1.46 1.41 1tmyA1 LYS 117 HG3 -0.04 0.41 0.19 -0.04 1.46 1.98 1tmyA1 LYS 117 HD2 -0.05 -0.06 0.00 -0.04 1.69 1.54 1tmyA1 LYS 117 HD3 -0.03 0.00 0.02 -0.04 1.68 1.64 1tmyA1 LYS 117 HE2 -0.02 -0.00 0.02 -0.04 2.99 2.95 1tmyA1 LYS 117 HE3 -0.03 -0.01 0.01 -0.04 2.99 2.92 1tmyA1 VAL 118 H -0.02 0.42 -0.34 -0.55 8.24 7.75 1tmyA1 VAL 118 HA 0.00 -0.00 0.24 -0.75 4.13 3.62 1tmyA1 VAL 118 HB -0.03 0.16 -0.00 -0.04 2.12 2.20 1tmyA1 VAL 118 HG13 -0.01 0.02 -0.18 -0.04 0.97 0.75 1tmyA1 VAL 118 HG23 -0.00 -0.04 -0.07 -0.04 0.95 0.79 1tmyA1 SER 119 H 0.03 0.40 -0.56 -0.55 8.46 7.78 1tmyA1 SER 119 HA 0.04 0.12 0.48 -0.75 4.49 4.38 1tmyA1 SER 119 HB2 0.06 -0.02 0.10 -0.04 3.95 4.06 1tmyA1 SER 119 HB3 0.07 -0.02 0.09 -0.04 3.93 4.02