============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. PHE 6 1.000 -0.482 -12.600 84.434 -99.200 -91.000 TRP 8 1.040 -4.531 -7.792 93.709 -99.200 -91.000 TRP6 8 1.020 -4.949 -5.438 93.866 -99.200 -91.000 TYR 21 0.840 -4.442 -16.380 84.870 -99.200 -91.000 HIS 40 0.900 8.462 -2.380 87.412 -99.200 -91.000 TYR 41 0.840 3.761 -4.501 86.930 -99.200 -91.000 PHE 53 1.000 5.773 -19.713 88.251 -99.200 -91.000 HIS 67 0.900 8.936 -4.185 77.839 -99.200 -91.000 HIS 68 0.900 13.339 1.156 74.135 -99.200 -91.000 TYR 77 0.840 16.799 1.876 89.206 -99.200 -91.000 HIS 80 0.900 11.557 -6.145 97.615 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1myoA28 MET 1 HA 0.03 0.03 0.18 -0.75 4.52 4.01 1myoA28 MET 1 HB2 -0.00 -0.06 -0.03 -0.04 2.15 2.02 1myoA28 MET 1 HB3 0.01 0.04 0.04 -0.04 2.03 2.07 1myoA28 MET 1 HG2 -0.01 0.03 0.05 -0.04 2.63 2.65 1myoA28 MET 1 HG3 -0.03 -0.04 0.04 -0.04 2.56 2.49 1myoA28 MET 1 HE3 -0.03 0.01 0.01 -0.04 2.10 2.05 1myoA28 CYS 2 H 0.03 0.08 0.07 -0.55 8.50 8.13 1myoA28 CYS 2 HA 0.04 0.24 0.62 -0.75 4.58 4.73 1myoA28 CYS 2 HB2 0.01 -0.08 0.11 -0.04 2.97 2.97 1myoA28 CYS 2 HB3 0.00 -0.02 0.22 -0.04 2.97 3.13 1myoA28 ASP 3 H -0.01 0.24 0.15 -0.55 8.40 8.24 1myoA28 ASP 3 HA -0.03 0.07 0.37 -0.75 4.63 4.29 1myoA28 ASP 3 HB2 0.01 -0.02 0.12 -0.04 2.71 2.78 1myoA28 ASP 3 HB3 0.03 0.03 0.06 -0.04 2.70 2.78 1myoA28 LYS 4 H 0.03 0.04 -0.48 -0.55 8.42 7.45 1myoA28 LYS 4 HA 0.09 0.03 0.34 -0.75 4.32 4.02 1myoA28 LYS 4 HB2 -0.00 -0.01 0.10 -0.04 1.87 1.92 1myoA28 LYS 4 HB3 -0.00 0.06 0.02 -0.04 1.79 1.82 1myoA28 LYS 4 HG2 0.02 -0.00 0.02 -0.04 1.46 1.47 1myoA28 LYS 4 HG3 0.01 -0.07 0.02 -0.04 1.46 1.38 1myoA28 LYS 4 HD2 -0.02 0.02 0.00 -0.04 1.69 1.65 1myoA28 LYS 4 HD3 -0.00 0.03 0.00 -0.04 1.68 1.66 1myoA28 LYS 4 HE2 -0.02 -0.02 0.01 -0.04 2.99 2.92 1myoA28 LYS 4 HE3 -0.06 0.03 0.01 -0.04 2.99 2.94 1myoA28 GLU 5 H 0.05 0.17 -0.05 -0.55 8.60 8.22 1myoA28 GLU 5 HA 0.10 0.01 0.28 -0.75 4.29 3.92 1myoA28 GLU 5 HB2 0.07 0.09 0.09 -0.04 2.09 2.30 1myoA28 GLU 5 HB3 0.18 0.07 -0.04 -0.04 1.99 2.17 1myoA28 GLU 5 HG2 0.17 0.03 -0.06 -0.04 2.34 2.44 1myoA28 GLU 5 HG3 0.18 -0.05 -0.01 -0.04 2.34 2.41 1myoA28 PHE 6 H 0.13 0.23 -0.74 -0.55 8.34 7.41 1myoA28 PHE 6 HA -0.09 0.02 0.37 -0.75 4.62 4.17 1myoA28 PHE 6 HB2 -0.56 0.02 0.02 -0.04 3.15 2.59 1myoA28 PHE 6 HB3 -0.19 0.12 0.23 -0.04 3.06 3.18 1myoA28 PHE 6 HD2 -0.29 0.03 -0.03 -0.04 7.28 6.95 1myoA28 PHE 6 HE2 -0.00 -0.01 -0.01 -0.04 7.38 7.31 1myoA28 PHE 6 HZ 0.00 -0.03 -0.01 -0.04 7.32 7.24 1myoA28 MET 7 H 0.08 0.59 0.15 -0.55 8.47 8.73 1myoA28 MET 7 HA -0.44 -0.06 0.38 -0.75 4.52 3.65 1myoA28 MET 7 HB2 -0.37 -0.08 0.01 -0.04 2.15 1.67 1myoA28 MET 7 HB3 -0.08 0.06 0.08 -0.04 2.03 2.05 1myoA28 MET 7 HG2 0.10 0.16 0.16 -0.04 2.63 3.00 1myoA28 MET 7 HG3 -0.00 -0.01 -0.30 -0.04 2.56 2.21 1myoA28 MET 7 HE3 0.03 0.07 -0.18 -0.04 2.10 1.98 1myoA28 TRP 8 H 0.19 0.68 -0.18 -0.55 7.97 8.11 1myoA28 TRP 8 HA -0.06 -0.01 0.27 -0.75 4.62 4.06 1myoA28 TRP 8 HB2 -0.03 0.06 -0.01 -0.04 3.23 3.21 1myoA28 TRP 8 HB3 -0.02 0.08 -0.08 -0.04 3.23 3.17 1myoA28 TRP 8 HD1 -0.01 -0.00 -0.04 -0.04 7.22 7.12 1myoA28 TRP 8 HE1 -0.00 0.01 0.03 -0.04 10.20 10.19 1myoA28 TRP 8 HE3 -0.02 -0.01 -0.03 -0.04 7.59 7.49 1myoA28 TRP 8 HZ2 0.00 0.02 0.00 -0.04 7.44 7.42 1myoA28 TRP 8 HZ3 0.00 0.00 -0.02 -0.04 7.13 7.07 1myoA28 TRP 8 HH2 0.00 0.02 -0.01 -0.04 7.19 7.16 1myoA28 ALA 9 H -0.05 0.46 -1.03 -0.55 8.40 7.23 1myoA28 ALA 9 HA 0.03 0.04 0.74 -0.75 4.34 4.40 1myoA28 ALA 9 HB3 -0.02 0.07 0.08 -0.04 1.41 1.50 1myoA28 LEU 10 H -0.23 0.40 0.06 -0.55 8.37 8.05 1myoA28 LEU 10 HA -0.08 -0.03 0.28 -0.75 4.35 3.77 1myoA28 LEU 10 HB2 -0.18 0.12 -0.02 -0.04 1.64 1.53 1myoA28 LEU 10 HB3 -0.02 -0.19 -0.08 -0.04 1.64 1.31 1myoA28 LEU 10 HG -0.17 -0.01 -0.01 -0.04 1.64 1.40 1myoA28 LEU 10 HD13 -0.70 0.03 0.04 -0.04 0.93 0.26 1myoA28 LEU 10 HD23 -0.05 -0.04 -0.03 -0.04 0.89 0.73 1myoA28 LYS 11 H -0.18 -0.03 -1.61 -0.55 8.42 6.05 1myoA28 LYS 11 HA -0.16 0.15 0.50 -0.75 4.32 4.06 1myoA28 LYS 11 HB2 -0.43 -0.02 -0.07 -0.04 1.87 1.31 1myoA28 LYS 11 HB3 -0.55 0.18 0.09 -0.04 1.79 1.47 1myoA28 LYS 11 HG2 -0.44 0.00 -0.13 -0.04 1.46 0.85 1myoA28 LYS 11 HG3 -0.33 0.02 -0.08 -0.04 1.46 1.03 1myoA28 LYS 11 HD2 -0.74 -0.03 -0.04 -0.04 1.69 0.84 1myoA28 LYS 11 HD3 -1.86 0.01 0.02 -0.04 1.68 -0.18 1myoA28 LYS 11 HE2 -0.96 -0.01 -0.01 -0.04 2.99 1.96 1myoA28 LYS 11 HE3 -0.65 0.00 -0.00 -0.04 2.99 2.30 1myoA28 ASN 12 H -0.26 0.24 0.11 -0.55 8.53 8.07 1myoA28 ASN 12 HA -0.09 0.17 0.56 -0.75 4.76 4.66 1myoA28 ASN 12 HB2 -0.09 0.01 0.18 -0.04 2.88 2.94 1myoA28 ASN 12 HB3 -0.01 -0.00 0.16 -0.04 2.79 2.88 1myoA28 ASN 12 HD21 -0.03 0.02 0.10 -0.04 7.03 7.07 1myoA28 ASN 12 HD22 -0.04 0.00 0.03 -0.04 7.74 7.70 1myoA28 GLY 13 H -0.08 0.21 -0.75 -0.55 8.43 7.27 1myoA28 GLY 13 HA2 -0.03 -0.04 0.18 -0.51 4.01 3.61 1myoA28 GLY 13 HA3 -0.02 0.16 0.53 -0.51 4.01 4.17 1myoA28 ASP 14 H -0.02 0.28 -0.04 -0.55 8.40 8.07 1myoA28 ASP 14 HA 0.01 0.15 0.47 -0.75 4.63 4.51 1myoA28 ASP 14 HB2 0.06 -0.09 0.28 -0.04 2.71 2.92 1myoA28 ASP 14 HB3 0.06 0.03 0.17 -0.04 2.70 2.92 1myoA28 LEU 15 H -0.03 1.53 -0.30 -0.55 8.37 9.02 1myoA28 LEU 15 HA -0.07 -0.05 0.21 -0.75 4.35 3.70 1myoA28 LEU 15 HB2 -0.05 0.01 0.05 -0.04 1.64 1.61 1myoA28 LEU 15 HB3 -0.08 0.07 0.06 -0.04 1.64 1.65 1myoA28 LEU 15 HG -0.12 0.05 -0.11 -0.04 1.64 1.42 1myoA28 LEU 15 HD13 -0.30 0.01 -0.24 -0.04 0.93 0.35 1myoA28 LEU 15 HD23 -0.27 -0.04 0.02 -0.04 0.89 0.56 1myoA28 ASP 16 H -0.04 0.11 -0.54 -0.55 8.40 7.39 1myoA28 ASP 16 HA -0.09 0.10 0.37 -0.75 4.63 4.25 1myoA28 ASP 16 HB2 -0.01 -0.01 -0.02 -0.04 2.71 2.63 1myoA28 ASP 16 HB3 -0.03 0.05 0.01 -0.04 2.70 2.70 1myoA28 GLU 17 H 0.01 0.56 -0.20 -0.55 8.60 8.43 1myoA28 GLU 17 HA 0.07 0.12 0.56 -0.75 4.29 4.28 1myoA28 GLU 17 HB2 0.08 0.11 0.22 -0.04 2.09 2.47 1myoA28 GLU 17 HB3 0.19 0.06 -0.01 -0.04 1.99 2.19 1myoA28 GLU 17 HG2 0.11 0.03 0.02 -0.04 2.34 2.46 1myoA28 GLU 17 HG3 0.10 0.02 0.01 -0.04 2.34 2.42 1myoA28 VAL 18 H 0.05 0.31 -0.04 -0.55 8.24 8.01 1myoA28 VAL 18 HA 0.38 0.05 0.42 -0.75 4.13 4.23 1myoA28 VAL 18 HB 0.30 0.01 -0.09 -0.04 2.12 2.30 1myoA28 VAL 18 HG13 -0.19 -0.01 -0.00 -0.04 0.97 0.73 1myoA28 VAL 18 HG23 0.00 0.04 -0.04 -0.04 0.95 0.92 1myoA28 LYS 19 H -0.04 0.39 -0.41 -0.55 8.42 7.81 1myoA28 LYS 19 HA 0.10 -0.01 0.30 -0.75 4.32 3.95 1myoA28 LYS 19 HB2 -0.48 0.13 0.09 -0.04 1.87 1.57 1myoA28 LYS 19 HB3 -0.12 0.13 0.01 -0.04 1.79 1.77 1myoA28 LYS 19 HG2 -0.06 0.03 -0.13 -0.04 1.46 1.27 1myoA28 LYS 19 HG3 -0.10 -0.05 0.01 -0.04 1.46 1.28 1myoA28 LYS 19 HD2 -0.23 -0.01 -0.06 -0.04 1.69 1.35 1myoA28 LYS 19 HD3 -0.11 0.02 -0.05 -0.04 1.68 1.50 1myoA28 LYS 19 HE2 -1.52 -0.05 -0.05 -0.04 2.99 1.33 1myoA28 LYS 19 HE3 -0.42 -0.02 -0.07 -0.04 2.99 2.45 1myoA28 ASP 20 H 0.06 0.28 -0.55 -0.55 8.40 7.63 1myoA28 ASP 20 HA -0.02 0.08 0.40 -0.75 4.63 4.34 1myoA28 ASP 20 HB2 -0.06 0.08 0.15 -0.04 2.71 2.84 1myoA28 ASP 20 HB3 -0.20 0.04 0.14 -0.04 2.70 2.64 1myoA28 TYR 21 H 0.20 0.31 -0.09 -0.55 8.29 8.17 1myoA28 TYR 21 HA 0.05 0.08 0.39 -0.75 4.56 4.33 1myoA28 TYR 21 HB2 0.28 0.02 0.14 -0.04 3.06 3.46 1myoA28 TYR 21 HB3 -0.03 -0.02 -0.02 -0.04 2.98 2.87 1myoA28 TYR 21 HD2 0.13 0.07 0.01 -0.04 7.15 7.32 1myoA28 TYR 21 HE2 0.09 0.01 -0.12 -0.04 6.85 6.79 1myoA28 VAL 22 H 0.36 0.62 -0.12 -0.55 8.24 8.54 1myoA28 VAL 22 HA 0.15 -0.10 0.40 -0.75 4.13 3.82 1myoA28 VAL 22 HB 0.52 0.13 0.03 -0.04 2.12 2.75 1myoA28 VAL 22 HG13 -0.04 -0.04 -0.03 -0.04 0.97 0.82 1myoA28 VAL 22 HG23 0.28 -0.03 -0.01 -0.04 0.95 1.15 1myoA28 ALA 23 H 0.17 0.36 -0.56 -0.55 8.40 7.83 1myoA28 ALA 23 HA 0.13 -0.06 0.33 -0.75 4.34 3.99 1myoA28 ALA 23 HB3 0.05 -0.01 0.13 -0.04 1.41 1.54 1myoA28 LYS 24 H 0.08 0.24 -0.85 -0.55 8.42 7.33 1myoA28 LYS 24 HA 0.02 0.01 0.36 -0.75 4.32 3.96 1myoA28 LYS 24 HB2 0.06 0.13 0.17 -0.04 1.87 2.19 1myoA28 LYS 24 HB3 0.03 -0.04 0.00 -0.04 1.79 1.74 1myoA28 LYS 24 HG2 0.01 -0.06 0.03 -0.04 1.46 1.40 1myoA28 LYS 24 HG3 0.01 0.08 0.06 -0.04 1.46 1.56 1myoA28 LYS 24 HD2 0.02 -0.07 0.02 -0.04 1.69 1.62 1myoA28 LYS 24 HD3 0.09 0.15 0.15 -0.04 1.68 2.03 1myoA28 LYS 24 HE2 0.04 -0.01 0.01 -0.04 2.99 2.99 1myoA28 LYS 24 HE3 0.02 -0.01 -0.00 -0.04 2.99 2.96 1myoA28 GLY 25 H 0.04 0.05 -0.15 -0.55 8.43 7.82 1myoA28 GLY 25 HA2 0.02 0.13 0.42 -0.51 4.01 4.08 1myoA28 GLY 25 HA3 0.02 0.01 0.31 -0.51 4.01 3.84 1myoA28 GLU 26 H 0.03 0.31 0.04 -0.55 8.60 8.43 1myoA28 GLU 26 HA -0.01 -0.07 0.41 -0.75 4.29 3.87 1myoA28 GLU 26 HB2 -0.02 -0.05 0.12 -0.04 2.09 2.10 1myoA28 GLU 26 HB3 -0.01 0.05 0.06 -0.04 1.99 2.05 1myoA28 GLU 26 HG2 0.01 -0.08 -0.53 -0.04 2.34 1.70 1myoA28 GLU 26 HG3 0.00 0.20 -0.04 -0.04 2.34 2.46 1myoA28 ASP 27 H 0.03 0.11 -0.06 -0.55 8.40 7.93 1myoA28 ASP 27 HA 0.00 0.30 0.81 -0.75 4.63 4.99 1myoA28 ASP 27 HB2 0.02 0.07 -0.10 -0.04 2.71 2.66 1myoA28 ASP 27 HB3 0.01 -0.06 0.02 -0.04 2.70 2.63 1myoA28 VAL 28 H -0.00 0.12 -0.29 -0.55 8.24 7.52 1myoA28 VAL 28 HA 0.07 0.04 0.44 -0.75 4.13 3.93 1myoA28 VAL 28 HB -0.01 -0.04 0.11 -0.04 2.12 2.14 1myoA28 VAL 28 HG13 -0.07 0.00 0.10 -0.04 0.97 0.96 1myoA28 VAL 28 HG23 -0.05 0.11 0.07 -0.04 0.95 1.04 1myoA28 ASN 29 H 0.02 0.86 0.18 -0.55 8.53 9.05 1myoA28 ASN 29 HA 0.04 -0.01 0.40 -0.75 4.76 4.45 1myoA28 ASN 29 HB2 0.01 0.06 -0.11 -0.04 2.88 2.79 1myoA28 ASN 29 HB3 0.02 -0.01 0.10 -0.04 2.79 2.86 1myoA28 ASN 29 HD21 0.01 -0.15 -0.08 -0.04 7.03 6.76 1myoA28 ASN 29 HD22 0.02 -0.04 -0.02 -0.04 7.74 7.66 1myoA28 ARG 30 H 0.04 0.07 0.15 -0.55 8.46 8.17 1myoA28 ARG 30 HA 0.00 0.19 0.85 -0.75 4.34 4.63 1myoA28 ARG 30 HB2 -0.09 -0.08 0.06 -0.04 1.90 1.75 1myoA28 ARG 30 HB3 -0.08 0.09 -0.03 -0.04 1.80 1.73 1myoA28 ARG 30 HG2 -0.04 0.07 -0.08 -0.04 1.67 1.58 1myoA28 ARG 30 HG3 -0.04 0.14 0.07 -0.04 1.67 1.80 1myoA28 ARG 30 HD2 -0.21 -0.01 -0.02 -0.04 3.22 2.94 1myoA28 ARG 30 HD3 -0.08 0.03 -0.01 -0.04 3.22 3.12 1myoA28 THR 31 H 0.02 0.18 0.05 -0.55 8.28 7.98 1myoA28 THR 31 HA 0.07 0.05 0.29 -0.75 4.39 4.05 1myoA28 THR 31 HB 0.03 0.07 -0.03 -0.04 4.32 4.35 1myoA28 THR 31 HG23 0.08 -0.00 -0.45 -0.04 1.22 0.81 1myoA28 LEU 32 H 0.07 0.38 0.43 -0.55 8.37 8.71 1myoA28 LEU 32 HA 0.14 0.03 0.25 -0.75 4.35 4.01 1myoA28 LEU 32 HB2 0.10 -0.07 -0.31 -0.04 1.64 1.31 1myoA28 LEU 32 HB3 0.05 -0.33 -0.04 -0.04 1.64 1.28 1myoA28 LEU 32 HG 0.05 0.05 -0.07 -0.04 1.64 1.62 1myoA28 LEU 32 HD13 -0.47 0.02 -0.11 -0.04 0.93 0.33 1myoA28 LEU 32 HD23 -0.23 -0.03 -0.18 -0.04 0.89 0.41 1myoA28 GLU 33 H 0.02 -0.05 -0.00 -0.55 8.60 8.03 1myoA28 GLU 33 HA 0.01 0.15 0.53 -0.75 4.29 4.22 1myoA28 GLU 33 HB2 -0.00 0.04 0.07 -0.04 2.09 2.15 1myoA28 GLU 33 HB3 0.05 -0.18 0.18 -0.04 1.99 2.00 1myoA28 GLU 33 HG2 0.04 0.03 -0.03 -0.04 2.34 2.34 1myoA28 GLU 33 HG3 0.03 -0.04 -0.16 -0.04 2.34 2.13 1myoA28 GLY 34 H 0.04 -0.35 0.13 -0.55 8.43 7.70 1myoA28 GLY 34 HA2 0.03 0.27 0.61 -0.51 4.01 4.41 1myoA28 GLY 34 HA3 0.03 0.05 0.25 -0.51 4.01 3.83 1myoA28 GLY 35 H 0.04 -0.36 0.18 -0.55 8.43 7.75 1myoA28 GLY 35 HA2 0.13 0.20 0.54 -0.51 4.01 4.36 1myoA28 GLY 35 HA3 0.09 0.09 0.30 -0.51 4.01 3.98 1myoA28 ARG 36 H 0.03 -0.17 0.13 -0.55 8.46 7.90 1myoA28 ARG 36 HA -0.39 0.29 0.93 -0.75 4.34 4.42 1myoA28 ARG 36 HB2 0.15 -0.13 0.07 -0.04 1.90 1.95 1myoA28 ARG 36 HB3 0.03 0.05 0.16 -0.04 1.80 2.00 1myoA28 ARG 36 HG2 -0.02 -0.02 -0.42 -0.04 1.67 1.17 1myoA28 ARG 36 HG3 0.08 -0.07 0.02 -0.04 1.67 1.66 1myoA28 ARG 36 HD2 -0.07 -0.01 0.00 -0.04 3.22 3.10 1myoA28 ARG 36 HD3 -0.17 0.09 -0.02 -0.04 3.22 3.08 1myoA28 LYS 37 H -0.13 0.15 0.21 -0.55 8.42 8.09 1myoA28 LYS 37 HA 0.07 0.28 0.88 -0.75 4.32 4.80 1myoA28 LYS 37 HB2 0.08 0.01 -0.03 -0.04 1.87 1.88 1myoA28 LYS 37 HB3 0.10 0.12 -0.05 -0.04 1.79 1.92 1myoA28 LYS 37 HG2 0.08 0.18 -0.01 -0.04 1.46 1.67 1myoA28 LYS 37 HG3 -0.32 -0.04 0.05 -0.04 1.46 1.11 1myoA28 LYS 37 HD2 0.03 -0.21 0.24 -0.04 1.69 1.71 1myoA28 LYS 37 HD3 0.05 -0.02 -0.07 -0.04 1.68 1.60 1myoA28 LYS 37 HE2 -0.11 0.01 0.06 -0.04 2.99 2.91 1myoA28 LYS 37 HE3 0.04 -0.03 -0.06 -0.04 2.99 2.91 1myoA28 PRO 38 HA 0.09 0.07 0.41 -0.51 4.44 4.50 1myoA28 PRO 38 HB2 0.12 0.03 0.20 -0.04 2.28 2.60 1myoA28 PRO 38 HB3 0.21 0.07 0.11 -0.04 2.02 2.37 1myoA28 PRO 38 HG2 0.13 0.05 -0.04 -0.04 2.03 2.12 1myoA28 PRO 38 HG3 0.23 0.10 0.08 -0.04 2.03 2.40 1myoA28 PRO 38 HD2 0.10 0.12 0.05 -0.04 3.68 3.91 1myoA28 PRO 38 HD3 0.12 0.41 0.23 -0.04 3.65 4.37 1myoA28 LEU 39 H 0.15 0.30 -0.47 -0.55 8.37 7.80 1myoA28 LEU 39 HA 0.05 0.22 0.82 -0.75 4.35 4.68 1myoA28 LEU 39 HB2 0.05 0.02 -0.31 -0.04 1.64 1.36 1myoA28 LEU 39 HB3 0.05 0.05 -0.14 -0.04 1.64 1.56 1myoA28 LEU 39 HG 0.02 -0.02 -0.13 -0.04 1.64 1.47 1myoA28 LEU 39 HD13 0.02 -0.01 0.06 -0.04 0.93 0.95 1myoA28 LEU 39 HD23 0.02 0.03 -0.23 -0.04 0.89 0.67 1myoA28 HIS 40 H 0.16 0.14 0.16 -0.55 8.41 8.32 1myoA28 HIS 40 HA -0.11 0.12 0.49 -0.75 4.63 4.38 1myoA28 HIS 40 HB2 -0.16 0.05 0.10 -0.04 3.26 3.21 1myoA28 HIS 40 HB3 -0.35 -0.03 0.19 -0.04 3.20 2.96 1myoA28 HIS 40 HD2 -1.34 -0.04 -0.26 -0.04 6.97 5.28 1myoA28 HIS 40 HE1 -0.11 0.10 -0.02 -0.04 7.75 7.68 1myoA28 TYR 41 H 0.30 0.05 -0.07 -0.55 8.29 8.02 1myoA28 TYR 41 HA -0.13 0.16 0.37 -0.75 4.56 4.20 1myoA28 TYR 41 HB2 -0.08 -0.07 -0.08 -0.04 3.06 2.79 1myoA28 TYR 41 HB3 -0.10 0.14 -0.15 -0.04 2.98 2.84 1myoA28 TYR 41 HD2 0.01 -0.02 0.02 -0.04 7.15 7.12 1myoA28 TYR 41 HE2 0.00 0.02 -0.01 -0.04 6.85 6.83 1myoA28 ALA 42 H 0.09 -0.09 -0.48 -0.55 8.40 7.38 1myoA28 ALA 42 HA -0.04 0.27 0.34 -0.75 4.34 4.16 1myoA28 ALA 42 HB3 0.02 -0.04 -0.09 -0.04 1.41 1.25 1myoA28 ALA 43 H -0.06 0.52 -0.20 -0.55 8.40 8.12 1myoA28 ALA 43 HA -0.08 -0.09 0.28 -0.75 4.34 3.70 1myoA28 ALA 43 HB3 -0.10 -0.02 0.07 -0.04 1.41 1.32 1myoA28 ASP 44 H -0.32 0.53 -0.27 -0.55 8.40 7.79 1myoA28 ASP 44 HA -0.32 -0.03 0.29 -0.75 4.63 3.81 1myoA28 ASP 44 HB2 -0.41 0.03 0.14 -0.04 2.71 2.43 1myoA28 ASP 44 HB3 -0.31 -0.02 -0.01 -0.04 2.70 2.32 1myoA28 CYS 45 H -0.22 0.54 -0.37 -0.55 8.50 7.90 1myoA28 CYS 45 HA -0.39 0.00 0.63 -0.75 4.58 4.07 1myoA28 CYS 45 HB2 -0.14 0.04 0.18 -0.04 2.97 3.01 1myoA28 CYS 45 HB3 -0.10 -0.05 0.23 -0.04 2.97 3.01 1myoA28 GLY 46 H -0.14 0.36 0.09 -0.55 8.43 8.19 1myoA28 GLY 46 HA2 -0.05 0.31 0.82 -0.51 4.01 4.58 1myoA28 GLY 46 HA3 -0.04 -0.19 0.48 -0.51 4.01 3.74 1myoA28 GLN 47 H -0.00 0.33 -0.45 -0.55 8.47 7.80 1myoA28 GLN 47 HA 0.06 0.11 0.27 -0.75 4.36 4.05 1myoA28 GLN 47 HB2 0.00 -0.01 -0.03 -0.04 2.15 2.07 1myoA28 GLN 47 HB3 0.01 0.05 0.17 -0.04 2.02 2.21 1myoA28 GLN 47 HG2 -0.01 -0.06 -0.41 -0.04 2.40 1.88 1myoA28 GLN 47 HG3 -0.00 0.09 -0.04 -0.04 2.39 2.39 1myoA28 GLN 47 HE21 -0.02 0.07 -0.12 -0.04 6.97 6.86 1myoA28 GLN 47 HE22 0.01 -0.01 0.00 -0.04 7.69 7.65 1myoA28 LEU 48 H 0.02 -0.05 -1.04 -0.55 8.37 6.75 1myoA28 LEU 48 HA 0.02 -0.06 0.17 -0.75 4.35 3.74 1myoA28 LEU 48 HB2 0.05 0.25 -0.34 -0.04 1.64 1.56 1myoA28 LEU 48 HB3 0.04 0.03 0.06 -0.04 1.64 1.73 1myoA28 LEU 48 HG 0.07 -0.13 -0.15 -0.04 1.64 1.38 1myoA28 LEU 48 HD13 0.14 -0.04 -0.03 -0.04 0.93 0.96 1myoA28 LEU 48 HD23 0.11 0.02 -0.11 -0.04 0.89 0.87 1myoA28 GLU 49 H 0.02 0.42 -0.59 -0.55 8.60 7.91 1myoA28 GLU 49 HA 0.04 0.21 0.80 -0.75 4.29 4.58 1myoA28 GLU 49 HB2 0.01 -0.04 -0.06 -0.04 2.09 1.96 1myoA28 GLU 49 HB3 0.02 0.07 0.03 -0.04 1.99 2.07 1myoA28 GLU 49 HG2 0.01 0.25 0.01 -0.04 2.34 2.58 1myoA28 GLU 49 HG3 0.01 -0.09 0.13 -0.04 2.34 2.35 1myoA28 ILE 50 H 0.03 0.44 0.14 -0.55 8.25 8.31 1myoA28 ILE 50 HA 0.13 0.07 0.40 -0.75 4.18 4.03 1myoA28 ILE 50 HB 0.02 -0.04 0.12 -0.04 1.89 1.94 1myoA28 ILE 50 HG12 0.00 -0.01 0.04 -0.04 1.49 1.48 1myoA28 ILE 50 HG13 -0.01 0.11 0.10 -0.04 1.21 1.37 1myoA28 ILE 50 HG23 0.07 -0.00 -0.08 -0.04 0.93 0.88 1myoA28 ILE 50 HD13 -0.02 -0.01 -0.23 -0.04 0.88 0.58 1myoA28 LEU 51 H 0.03 0.10 -0.38 -0.55 8.37 7.58 1myoA28 LEU 51 HA 0.04 0.05 0.35 -0.75 4.35 4.03 1myoA28 LEU 51 HB2 0.01 0.11 -0.17 -0.04 1.64 1.55 1myoA28 LEU 51 HB3 -0.00 -0.04 -0.08 -0.04 1.64 1.47 1myoA28 LEU 51 HG -0.01 0.02 -0.10 -0.04 1.64 1.51 1myoA28 LEU 51 HD13 -0.01 -0.03 -0.27 -0.04 0.93 0.58 1myoA28 LEU 51 HD23 0.03 0.04 -0.27 -0.04 0.89 0.64 1myoA28 GLU 52 H 0.05 0.15 -0.36 -0.55 8.60 7.90 1myoA28 GLU 52 HA 0.03 0.06 0.27 -0.75 4.29 3.89 1myoA28 GLU 52 HB2 0.07 0.07 -0.04 -0.04 2.09 2.16 1myoA28 GLU 52 HB3 0.04 0.05 0.02 -0.04 1.99 2.06 1myoA28 GLU 52 HG2 0.02 -0.03 -0.03 -0.04 2.34 2.26 1myoA28 GLU 52 HG3 0.04 0.06 0.05 -0.04 2.34 2.45 1myoA28 PHE 53 H 0.19 0.28 -0.57 -0.55 8.34 7.68 1myoA28 PHE 53 HA 0.02 0.08 0.36 -0.75 4.62 4.32 1myoA28 PHE 53 HB2 0.02 0.05 0.06 -0.04 3.15 3.23 1myoA28 PHE 53 HB3 0.02 0.07 0.24 -0.04 3.06 3.35 1myoA28 PHE 53 HD2 0.03 -0.01 -0.03 -0.04 7.28 7.24 1myoA28 PHE 53 HE2 0.06 0.02 -0.20 -0.04 7.38 7.22 1myoA28 PHE 53 HZ 0.06 0.05 -0.11 -0.04 7.32 7.27 1myoA28 LEU 54 H -0.00 0.32 0.07 -0.55 8.37 8.21 1myoA28 LEU 54 HA -0.87 0.01 0.37 -0.75 4.35 3.12 1myoA28 LEU 54 HB2 -0.07 -0.04 -0.03 -0.04 1.64 1.45 1myoA28 LEU 54 HB3 -0.11 -0.04 0.09 -0.04 1.64 1.53 1myoA28 LEU 54 HG 0.19 0.01 0.16 -0.04 1.64 1.95 1myoA28 LEU 54 HD13 0.02 -0.04 0.03 -0.04 0.93 0.90 1myoA28 LEU 54 HD23 0.09 -0.05 0.05 -0.04 0.89 0.95 1myoA28 LEU 55 H -0.08 0.29 -0.70 -0.55 8.37 7.33 1myoA28 LEU 55 HA -0.05 -0.16 0.21 -0.75 4.35 3.59 1myoA28 LEU 55 HB2 -0.01 0.21 0.03 -0.04 1.64 1.83 1myoA28 LEU 55 HB3 -0.02 0.14 -0.07 -0.04 1.64 1.65 1myoA28 LEU 55 HG -0.01 -0.30 -0.02 -0.04 1.64 1.27 1myoA28 LEU 55 HD13 0.00 -0.02 -0.12 -0.04 0.93 0.75 1myoA28 LEU 55 HD23 -0.01 0.07 0.01 -0.04 0.89 0.92 1myoA28 LEU 56 H -0.10 0.34 -0.33 -0.55 8.37 7.73 1myoA28 LEU 56 HA -0.03 -0.04 0.39 -0.75 4.35 3.92 1myoA28 LEU 56 HB2 -0.01 0.19 0.35 -0.04 1.64 2.13 1myoA28 LEU 56 HB3 -0.07 -0.11 0.10 -0.04 1.64 1.51 1myoA28 LEU 56 HG 0.05 -0.10 0.02 -0.04 1.64 1.57 1myoA28 LEU 56 HD13 0.00 -0.00 0.01 -0.04 0.93 0.90 1myoA28 LEU 56 HD23 0.03 -0.02 0.03 -0.04 0.89 0.89 1myoA28 LYS 57 H -0.24 0.13 -0.29 -0.55 8.42 7.47 1myoA28 LYS 57 HA -0.06 0.02 0.41 -0.75 4.32 3.93 1myoA28 LYS 57 HB2 -0.25 0.07 0.20 -0.04 1.87 1.85 1myoA28 LYS 57 HB3 -0.09 -0.18 0.22 -0.04 1.79 1.70 1myoA28 LYS 57 HG2 -0.10 -0.09 0.05 -0.04 1.46 1.28 1myoA28 LYS 57 HG3 -0.05 0.05 0.05 -0.04 1.46 1.47 1myoA28 LYS 57 HD2 -0.39 0.13 0.03 -0.04 1.69 1.42 1myoA28 LYS 57 HD3 -0.21 -0.06 -0.07 -0.04 1.68 1.30 1myoA28 LYS 57 HE2 0.03 -0.00 -0.05 -0.04 2.99 2.92 1myoA28 LYS 57 HE3 -0.04 0.07 -0.23 -0.04 2.99 2.75 1myoA28 GLY 58 H -0.08 -0.12 0.06 -0.55 8.43 7.74 1myoA28 GLY 58 HA2 -0.02 0.13 0.45 -0.51 4.01 4.05 1myoA28 GLY 58 HA3 -0.02 -0.14 0.35 -0.51 4.01 3.69 1myoA28 ALA 59 H -0.01 0.08 0.00 -0.55 8.40 7.93 1myoA28 ALA 59 HA -0.02 0.04 0.42 -0.75 4.34 4.03 1myoA28 ALA 59 HB3 -0.01 0.11 0.07 -0.04 1.41 1.54 1myoA28 ASP 60 H 0.01 0.27 0.05 -0.55 8.40 8.18 1myoA28 ASP 60 HA 0.04 0.12 0.54 -0.75 4.63 4.57 1myoA28 ASP 60 HB2 0.05 0.14 0.05 -0.04 2.71 2.90 1myoA28 ASP 60 HB3 0.04 -0.02 -0.06 -0.04 2.70 2.62 1myoA28 ILE 61 H 0.01 0.04 -0.93 -0.55 8.25 6.82 1myoA28 ILE 61 HA 0.02 -0.05 0.25 -0.75 4.18 3.65 1myoA28 ILE 61 HB 0.01 0.04 -0.01 -0.04 1.89 1.89 1myoA28 ILE 61 HG12 0.01 -0.02 -0.05 -0.04 1.49 1.39 1myoA28 ILE 61 HG13 0.01 -0.04 -0.04 -0.04 1.21 1.10 1myoA28 ILE 61 HG23 0.01 0.04 -0.19 -0.04 0.93 0.75 1myoA28 ILE 61 HD13 0.00 0.01 -0.13 -0.04 0.88 0.72 1myoA28 ASN 62 H 0.02 0.03 -0.67 -0.55 8.53 7.36 1myoA28 ASN 62 HA 0.02 0.12 0.77 -0.75 4.76 4.92 1myoA28 ASN 62 HB2 0.00 0.08 -0.07 -0.04 2.88 2.86 1myoA28 ASN 62 HB3 0.01 -0.05 -0.18 -0.04 2.79 2.52 1myoA28 ASN 62 HD21 0.00 0.05 -0.03 -0.04 7.03 7.00 1myoA28 ASN 62 HD22 0.00 -0.00 -0.07 -0.04 7.74 7.63 1myoA28 ALA 63 H 0.02 -0.06 0.03 -0.55 8.40 7.85 1myoA28 ALA 63 HA 0.00 0.03 0.32 -0.75 4.34 3.93 1myoA28 ALA 63 HB3 0.04 -0.02 0.07 -0.04 1.41 1.46 1myoA28 PRO 64 HA -0.04 -0.24 0.33 -0.51 4.44 3.98 1myoA28 PRO 64 HB2 0.03 0.09 -0.20 -0.04 2.28 2.16 1myoA28 PRO 64 HB3 0.19 -0.09 0.02 -0.04 2.02 2.10 1myoA28 PRO 64 HG2 0.08 0.00 -0.19 -0.04 2.03 1.88 1myoA28 PRO 64 HG3 0.19 -0.11 0.03 -0.04 2.03 2.09 1myoA28 PRO 64 HD2 0.06 -0.01 -0.72 -0.04 3.68 2.98 1myoA28 PRO 64 HD3 0.15 -0.07 0.01 -0.04 3.65 3.70 1myoA28 ASP 65 H -0.55 -0.24 0.20 -0.55 8.40 7.27 1myoA28 ASP 65 HA -0.23 0.27 0.79 -0.75 4.63 4.70 1myoA28 ASP 65 HB2 -0.20 -0.15 0.11 -0.04 2.71 2.43 1myoA28 ASP 65 HB3 -0.17 0.02 0.03 -0.04 2.70 2.54 1myoA28 LYS 66 H -0.50 0.05 0.24 -0.55 8.42 7.65 1myoA28 LYS 66 HA -0.03 0.23 0.67 -0.75 4.32 4.43 1myoA28 LYS 66 HB2 -0.10 0.01 0.14 -0.04 1.87 1.88 1myoA28 LYS 66 HB3 -0.04 0.02 0.09 -0.04 1.79 1.81 1myoA28 LYS 66 HG2 0.09 0.04 0.12 -0.04 1.46 1.67 1myoA28 LYS 66 HG3 0.05 0.01 0.06 -0.04 1.46 1.54 1myoA28 LYS 66 HD2 0.17 -0.00 -0.15 -0.04 1.69 1.67 1myoA28 LYS 66 HD3 0.15 0.03 0.10 -0.04 1.68 1.92 1myoA28 LYS 66 HE2 0.07 -0.01 0.01 -0.04 2.99 3.03 1myoA28 LYS 66 HE3 0.07 -0.01 -0.01 -0.04 2.99 3.00 1myoA28 HIS 67 H -0.72 -0.15 0.03 -0.55 8.41 7.02 1myoA28 HIS 67 HA 0.10 0.17 0.51 -0.75 4.63 4.66 1myoA28 HIS 67 HB2 0.03 0.10 0.03 -0.04 3.26 3.39 1myoA28 HIS 67 HB3 0.03 0.01 0.13 -0.04 3.20 3.32 1myoA28 HIS 67 HD2 0.04 0.12 0.00 -0.04 6.97 7.08 1myoA28 HIS 67 HE1 0.03 0.03 -0.13 -0.04 7.75 7.63 1myoA28 HIS 68 H -0.14 0.04 -0.90 -0.55 8.41 6.86 1myoA28 HIS 68 HA -0.00 0.09 0.13 -0.75 4.63 4.09 1myoA28 HIS 68 HB2 0.02 0.04 -0.27 -0.04 3.26 3.01 1myoA28 HIS 68 HB3 0.01 0.02 0.13 -0.04 3.20 3.32 1myoA28 HIS 68 HD2 -0.01 -0.02 0.02 -0.04 6.97 6.92 1myoA28 HIS 68 HE1 -0.02 -0.09 0.13 -0.04 7.75 7.73 1myoA28 ILE 69 H 0.12 -0.12 -1.01 -0.55 8.25 6.69 1myoA28 ILE 69 HA 0.08 0.09 0.39 -0.75 4.18 3.99 1myoA28 ILE 69 HB 0.10 0.24 -0.29 -0.04 1.89 1.90 1myoA28 ILE 69 HG12 0.08 0.21 0.10 -0.04 1.49 1.84 1myoA28 ILE 69 HG13 0.09 -0.05 -0.02 -0.04 1.21 1.19 1myoA28 ILE 69 HG23 0.09 -0.00 -0.32 -0.04 0.93 0.66 1myoA28 ILE 69 HD13 0.09 0.03 0.07 -0.04 0.88 1.03 1myoA28 THR 70 H 0.06 0.08 0.05 -0.55 8.28 7.92 1myoA28 THR 70 HA 0.07 0.29 0.75 -0.75 4.39 4.74 1myoA28 THR 70 HB 0.03 0.18 0.02 -0.04 4.32 4.52 1myoA28 THR 70 HG23 0.03 -0.04 0.01 -0.04 1.22 1.18 1myoA28 PRO 71 HA 0.06 0.07 0.32 -0.51 4.44 4.38 1myoA28 PRO 71 HB2 0.01 0.06 -0.14 -0.04 2.28 2.18 1myoA28 PRO 71 HB3 0.03 -0.05 -0.16 -0.04 2.02 1.80 1myoA28 PRO 71 HG2 0.03 0.02 -0.16 -0.04 2.03 1.88 1myoA28 PRO 71 HG3 0.05 -0.03 -0.09 -0.04 2.03 1.92 1myoA28 PRO 71 HD2 0.03 0.25 0.19 -0.04 3.68 4.11 1myoA28 PRO 71 HD3 0.06 0.29 0.13 -0.04 3.65 4.09 1myoA28 LEU 72 H 0.02 0.23 -0.32 -0.55 8.37 7.75 1myoA28 LEU 72 HA -0.02 0.02 0.35 -0.75 4.35 3.95 1myoA28 LEU 72 HB2 -0.02 0.07 -0.02 -0.04 1.64 1.63 1myoA28 LEU 72 HB3 -0.02 0.04 0.10 -0.04 1.64 1.71 1myoA28 LEU 72 HG -0.00 0.18 0.02 -0.04 1.64 1.79 1myoA28 LEU 72 HD13 0.01 -0.00 -0.02 -0.04 0.93 0.87 1myoA28 LEU 72 HD23 0.01 0.00 -0.01 -0.04 0.89 0.86 1myoA28 LEU 73 H 0.02 0.24 -0.28 -0.55 8.37 7.81 1myoA28 LEU 73 HA -0.17 0.07 0.45 -0.75 4.35 3.94 1myoA28 LEU 73 HB2 0.15 0.09 0.04 -0.04 1.64 1.87 1myoA28 LEU 73 HB3 0.20 0.05 0.07 -0.04 1.64 1.92 1myoA28 LEU 73 HG -0.02 0.01 -0.01 -0.04 1.64 1.59 1myoA28 LEU 73 HD13 0.04 0.05 0.08 -0.04 0.93 1.06 1myoA28 LEU 73 HD23 0.10 0.04 0.09 -0.04 0.89 1.08 1myoA28 SER 74 H 0.05 0.13 -0.54 -0.55 8.46 7.55 1myoA28 SER 74 HA 0.19 0.08 0.33 -0.75 4.49 4.35 1myoA28 SER 74 HB2 0.12 -0.07 0.09 -0.04 3.95 4.06 1myoA28 SER 74 HB3 -0.04 0.09 0.13 -0.04 3.93 4.07 1myoA28 ALA 75 H -0.06 0.36 -0.23 -0.55 8.40 7.92 1myoA28 ALA 75 HA -0.10 0.14 0.31 -0.75 4.34 3.94 1myoA28 ALA 75 HB3 -0.06 -0.04 0.00 -0.04 1.41 1.28 1myoA28 VAL 76 H -0.17 0.31 -0.34 -0.55 8.24 7.50 1myoA28 VAL 76 HA -0.18 -0.09 0.38 -0.75 4.13 3.48 1myoA28 VAL 76 HB -0.80 0.25 0.23 -0.04 2.12 1.76 1myoA28 VAL 76 HG13 -0.59 0.02 -0.11 -0.04 0.97 0.24 1myoA28 VAL 76 HG23 -0.19 0.07 0.02 -0.04 0.95 0.80 1myoA28 TYR 77 H -0.85 0.38 -0.12 -0.55 8.29 7.15 1myoA28 TYR 77 HA -0.00 0.02 0.46 -0.75 4.56 4.29 1myoA28 TYR 77 HB2 -0.00 0.03 0.21 -0.04 3.06 3.25 1myoA28 TYR 77 HB3 -0.00 0.00 0.17 -0.04 2.98 3.11 1myoA28 TYR 77 HD2 0.00 0.08 0.05 -0.04 7.15 7.24 1myoA28 TYR 77 HE2 0.01 -0.07 -0.05 -0.04 6.85 6.71 1myoA28 GLU 78 H -0.01 0.59 -0.52 -0.55 8.60 8.12 1myoA28 GLU 78 HA 0.05 0.20 0.95 -0.75 4.29 4.73 1myoA28 GLU 78 HB2 -0.04 0.10 0.00 -0.04 2.09 2.11 1myoA28 GLU 78 HB3 0.04 -0.33 0.21 -0.04 1.99 1.86 1myoA28 GLU 78 HG2 -0.28 0.17 0.23 -0.04 2.34 2.42 1myoA28 GLU 78 HG3 0.06 -0.04 0.21 -0.04 2.34 2.53 1myoA28 GLY 79 H 0.02 0.29 0.29 -0.55 8.43 8.48 1myoA28 GLY 79 HA2 0.00 -0.04 0.36 -0.51 4.01 3.82 1myoA28 GLY 79 HA3 0.02 0.21 0.73 -0.51 4.01 4.46 1myoA28 HIS 80 H 0.16 0.10 -0.32 -0.55 8.41 7.80 1myoA28 HIS 80 HA -0.03 0.20 0.59 -0.75 4.63 4.63 1myoA28 HIS 80 HB2 -0.05 0.04 0.20 -0.04 3.26 3.41 1myoA28 HIS 80 HB3 -0.04 -0.22 0.07 -0.04 3.20 2.97 1myoA28 HIS 80 HD2 -0.04 0.12 -0.04 -0.04 6.97 6.96 1myoA28 HIS 80 HE1 -0.04 -0.11 0.03 -0.04 7.75 7.59 1myoA28 VAL 81 H 0.06 0.24 0.03 -0.55 8.24 8.02 1myoA28 VAL 81 HA -0.01 -0.06 0.22 -0.75 4.13 3.53 1myoA28 VAL 81 HB -0.03 0.07 0.01 -0.04 2.12 2.13 1myoA28 VAL 81 HG13 -0.06 0.01 -0.05 -0.04 0.97 0.84 1myoA28 VAL 81 HG23 -0.02 0.03 -0.62 -0.04 0.95 0.31 1myoA28 SER 82 H 0.05 -0.10 -1.38 -0.55 8.46 6.49 1myoA28 SER 82 HA -0.00 0.17 0.71 -0.75 4.49 4.61 1myoA28 SER 82 HB2 -0.00 0.15 0.12 -0.04 3.95 4.17 1myoA28 SER 82 HB3 0.02 -0.03 -0.06 -0.04 3.93 3.82 1myoA28 CYS 83 H 0.03 -0.02 -0.16 -0.55 8.50 7.80 1myoA28 CYS 83 HA 0.01 0.22 0.52 -0.75 4.58 4.58 1myoA28 CYS 83 HB2 -0.01 0.01 -0.08 -0.04 2.97 2.85 1myoA28 CYS 83 HB3 0.01 0.02 0.04 -0.04 2.97 3.00 1myoA28 VAL 84 H -0.01 -0.04 -0.41 -0.55 8.24 7.23 1myoA28 VAL 84 HA -0.02 0.06 0.40 -0.75 4.13 3.82 1myoA28 VAL 84 HB -0.03 0.07 0.03 -0.04 2.12 2.15 1myoA28 VAL 84 HG13 -0.05 -0.02 0.02 -0.04 0.97 0.89 1myoA28 VAL 84 HG23 -0.02 0.01 -0.07 -0.04 0.95 0.83 1myoA28 LYS 85 H -0.01 0.18 -0.45 -0.55 8.42 7.59 1myoA28 LYS 85 HA -0.01 0.14 0.47 -0.75 4.32 4.16 1myoA28 LYS 85 HB2 -0.01 0.04 0.03 -0.04 1.87 1.89 1myoA28 LYS 85 HB3 -0.01 0.08 0.10 -0.04 1.79 1.92 1myoA28 LYS 85 HG2 -0.00 0.04 0.11 -0.04 1.46 1.57 1myoA28 LYS 85 HG3 -0.00 0.04 -0.10 -0.04 1.46 1.35 1myoA28 LYS 85 HD2 -0.01 0.03 0.14 -0.04 1.69 1.81 1myoA28 LYS 85 HD3 -0.00 -0.00 0.06 -0.04 1.68 1.69 1myoA28 LYS 85 HE2 -0.01 -0.00 -0.02 -0.04 2.99 2.93 1myoA28 LYS 85 HE3 -0.01 0.01 0.02 -0.04 2.99 2.97 1myoA28 LEU 86 H 0.00 0.28 -0.12 -0.55 8.37 7.98 1myoA28 LEU 86 HA 0.00 0.08 0.33 -0.75 4.35 4.01 1myoA28 LEU 86 HB2 0.01 0.01 0.11 -0.04 1.64 1.73 1myoA28 LEU 86 HB3 0.01 0.04 0.13 -0.04 1.64 1.78 1myoA28 LEU 86 HG 0.01 -0.01 -0.00 -0.04 1.64 1.60 1myoA28 LEU 86 HD13 0.01 -0.11 -0.26 -0.04 0.93 0.53 1myoA28 LEU 86 HD23 0.01 -0.00 -0.11 -0.04 0.89 0.75 1myoA28 LEU 87 H -0.00 -0.04 -1.50 -0.55 8.37 6.28 1myoA28 LEU 87 HA 0.00 0.07 0.38 -0.75 4.35 4.04 1myoA28 LEU 87 HB2 -0.01 0.10 0.14 -0.04 1.64 1.83 1myoA28 LEU 87 HB3 -0.00 -0.06 0.08 -0.04 1.64 1.62 1myoA28 LEU 87 HG 0.00 0.01 -0.10 -0.04 1.64 1.51 1myoA28 LEU 87 HD13 -0.01 -0.05 -0.19 -0.04 0.93 0.65 1myoA28 LEU 87 HD23 0.00 -0.02 -0.13 -0.04 0.89 0.70 1myoA28 LEU 88 H -0.00 0.38 0.09 -0.55 8.37 8.28 1myoA28 LEU 88 HA -0.00 0.05 0.12 -0.75 4.35 3.76 1myoA28 LEU 88 HB2 -0.00 0.15 0.18 -0.04 1.64 1.92 1myoA28 LEU 88 HB3 -0.01 -0.02 0.15 -0.04 1.64 1.73 1myoA28 LEU 88 HG -0.01 0.01 0.04 -0.04 1.64 1.65 1myoA28 LEU 88 HD13 -0.01 -0.00 0.09 -0.04 0.93 0.97 1myoA28 LEU 88 HD23 -0.00 -0.01 -0.31 -0.04 0.89 0.52 1myoA28 SER 89 H -0.00 0.12 -1.29 -0.55 8.46 6.74 1myoA28 SER 89 HA -0.00 0.00 0.32 -0.75 4.49 4.06 1myoA28 SER 89 HB2 0.00 0.16 -0.13 -0.04 3.95 3.94 1myoA28 SER 89 HB3 0.00 -0.05 0.01 -0.04 3.93 3.85 1myoA28 LYS 90 H 0.00 0.85 -0.40 -0.55 8.42 8.32 1myoA28 LYS 90 HA 0.00 0.12 0.79 -0.75 4.32 4.47 1myoA28 LYS 90 HB2 0.00 0.05 0.04 -0.04 1.87 1.92 1myoA28 LYS 90 HB3 0.00 -0.09 -0.04 -0.04 1.79 1.61 1myoA28 LYS 90 HG2 -0.00 -0.04 0.10 -0.04 1.46 1.48 1myoA28 LYS 90 HG3 0.00 0.00 0.05 -0.04 1.46 1.47 1myoA28 LYS 90 HD2 -0.00 0.10 -0.02 -0.04 1.69 1.72 1myoA28 LYS 90 HD3 -0.00 -0.02 -0.05 -0.04 1.68 1.56 1myoA28 LYS 90 HE2 -0.00 0.04 -0.05 -0.04 2.99 2.93 1myoA28 LYS 90 HE3 -0.00 -0.09 -0.12 -0.04 2.99 2.74 1myoA28 GLY 91 H -0.00 0.13 -0.19 -0.55 8.43 7.82 1myoA28 GLY 91 HA2 -0.00 0.07 0.31 -0.51 4.01 3.89 1myoA28 GLY 91 HA3 0.00 0.07 0.68 -0.51 4.01 4.25 1myoA28 ALA 92 H 0.00 0.21 -0.02 -0.55 8.40 8.04 1myoA28 ALA 92 HA 0.00 0.01 0.21 -0.75 4.34 3.81 1myoA28 ALA 92 HB3 0.00 -0.01 -0.20 -0.04 1.41 1.16 1myoA28 ASP 93 H 0.00 -0.12 -1.29 -0.55 8.40 6.45 1myoA28 ASP 93 HA 0.00 0.08 0.31 -0.75 4.63 4.26 1myoA28 ASP 93 HB2 0.00 0.05 -0.04 -0.04 2.71 2.67 1myoA28 ASP 93 HB3 0.00 -0.15 -0.13 -0.04 2.70 2.38 1myoA28 LYS 94 H 0.00 -0.19 0.17 -0.55 8.42 7.85 1myoA28 LYS 94 HA -0.00 0.10 0.58 -0.75 4.32 4.24 1myoA28 LYS 94 HB2 -0.00 0.29 -0.04 -0.04 1.87 2.07 1myoA28 LYS 94 HB3 0.00 -0.09 -0.07 -0.04 1.79 1.58 1myoA28 LYS 94 HG2 -0.00 -0.19 -0.02 -0.04 1.46 1.21 1myoA28 LYS 94 HG3 -0.01 0.18 0.04 -0.04 1.46 1.63 1myoA28 LYS 94 HD2 -0.00 -0.09 -0.08 -0.04 1.69 1.48 1myoA28 LYS 94 HD3 -0.00 0.16 -0.06 -0.04 1.68 1.74 1myoA28 LYS 94 HE2 0.00 -0.03 -0.15 -0.04 2.99 2.77 1myoA28 LYS 94 HE3 0.00 -0.12 -0.31 -0.04 2.99 2.53 1myoA28 THR 95 H 0.01 0.10 0.08 -0.55 8.28 7.92 1myoA28 THR 95 HA 0.02 0.10 0.96 -0.75 4.39 4.71 1myoA28 THR 95 HB 0.01 0.08 0.18 -0.04 4.32 4.55 1myoA28 THR 95 HG23 0.02 -0.01 -0.08 -0.04 1.22 1.11 1myoA28 VAL 96 H 0.01 0.23 -0.25 -0.55 8.24 7.68 1myoA28 VAL 96 HA 0.01 0.11 0.38 -0.75 4.13 3.88 1myoA28 VAL 96 HB 0.01 -0.01 -0.03 -0.04 2.12 2.05 1myoA28 VAL 96 HG13 0.00 0.02 -0.00 -0.04 0.97 0.95 1myoA28 VAL 96 HG23 0.01 -0.03 -0.20 -0.04 0.95 0.68 1myoA28 LYS 97 H 0.02 -0.30 -0.41 -0.55 8.42 7.19 1myoA28 LYS 97 HA 0.02 0.18 0.34 -0.75 4.32 4.10 1myoA28 LYS 97 HB2 0.01 0.07 -0.67 -0.04 1.87 1.25 1myoA28 LYS 97 HB3 0.04 -0.21 -0.35 -0.04 1.79 1.22 1myoA28 LYS 97 HG2 -0.01 -0.17 -0.39 -0.04 1.46 0.86 1myoA28 LYS 97 HG3 0.02 0.05 -0.01 -0.04 1.46 1.48 1myoA28 LYS 97 HD2 -0.01 0.08 0.13 -0.04 1.69 1.85 1myoA28 LYS 97 HD3 -0.02 0.07 -0.04 -0.04 1.68 1.65 1myoA28 LYS 97 HE2 -0.06 -0.02 0.03 -0.04 2.99 2.90 1myoA28 LYS 97 HE3 -0.11 0.00 -0.04 -0.04 2.99 2.80 1myoA28 GLY 98 H 0.03 -0.28 0.03 -0.55 8.43 7.66 1myoA28 GLY 98 HA2 0.06 0.19 0.54 -0.51 4.01 4.29 1myoA28 GLY 98 HA3 0.05 -0.11 0.39 -0.51 4.01 3.82 1myoA28 PRO 99 HA 0.03 0.13 0.38 -0.51 4.44 4.47 1myoA28 PRO 99 HB2 0.03 -0.19 0.12 -0.04 2.28 2.20 1myoA28 PRO 99 HB3 0.02 0.09 0.11 -0.04 2.02 2.19 1myoA28 PRO 99 HG2 0.04 -0.03 0.10 -0.04 2.03 2.10 1myoA28 PRO 99 HG3 0.03 0.12 0.11 -0.04 2.03 2.25 1myoA28 PRO 99 HD2 0.06 -0.02 0.26 -0.04 3.68 3.94 1myoA28 PRO 99 HD3 0.05 0.26 0.25 -0.04 3.65 4.17 1myoA28 ASP 100 H 0.03 -0.06 -0.11 -0.55 8.40 7.71 1myoA28 ASP 100 HA 0.02 0.27 0.43 -0.75 4.63 4.59 1myoA28 ASP 100 HB2 0.02 0.22 -0.22 -0.04 2.71 2.68 1myoA28 ASP 100 HB3 0.02 -0.11 0.08 -0.04 2.70 2.65 1myoA28 GLY 101 H 0.01 0.23 0.09 -0.55 8.43 8.22 1myoA28 GLY 101 HA2 0.01 0.13 0.30 -0.51 4.01 3.93 1myoA28 GLY 101 HA3 0.01 0.07 0.33 -0.51 4.01 3.91 1myoA28 LEU 102 H 0.03 -0.14 -1.20 -0.55 8.37 6.50 1myoA28 LEU 102 HA 0.04 -0.16 0.28 -0.75 4.35 3.76 1myoA28 LEU 102 HB2 0.04 -0.00 0.04 -0.04 1.64 1.67 1myoA28 LEU 102 HB3 0.06 -0.10 0.10 -0.04 1.64 1.66 1myoA28 LEU 102 HG 0.07 -0.10 -0.24 -0.04 1.64 1.33 1myoA28 LEU 102 HD13 0.07 0.03 -0.07 -0.04 0.93 0.92 1myoA28 LEU 102 HD23 0.16 -0.03 -0.43 -0.04 0.89 0.55 1myoA28 THR 103 H 0.04 0.09 -0.05 -0.55 8.28 7.81 1myoA28 THR 103 HA 0.02 -0.01 0.34 -0.75 4.39 3.99 1myoA28 THR 103 HB 0.01 0.12 0.00 -0.04 4.32 4.41 1myoA28 THR 103 HG23 0.01 0.04 -0.43 -0.04 1.22 0.80 1myoA28 ALA 104 H -0.01 0.10 0.12 -0.55 8.40 8.06 1myoA28 ALA 104 HA -0.06 0.05 0.65 -0.75 4.34 4.22 1myoA28 ALA 104 HB3 -0.03 -0.01 -0.14 -0.04 1.41 1.18 1myoA28 LEU 105 H 0.01 0.16 0.13 -0.55 8.37 8.12 1myoA28 LEU 105 HA 0.01 0.03 0.41 -0.75 4.35 4.03 1myoA28 LEU 105 HB2 0.02 -0.07 0.17 -0.04 1.64 1.71 1myoA28 LEU 105 HB3 0.01 -0.05 0.04 -0.04 1.64 1.60 1myoA28 LEU 105 HG 0.01 0.02 0.19 -0.04 1.64 1.81 1myoA28 LEU 105 HD13 0.01 -0.06 0.07 -0.04 0.93 0.91 1myoA28 LEU 105 HD23 0.00 -0.02 0.03 -0.04 0.89 0.86 1myoA28 GLU 106 H 0.03 0.19 0.04 -0.55 8.60 8.32 1myoA28 GLU 106 HA 0.03 0.15 0.47 -0.75 4.29 4.19 1myoA28 GLU 106 HB2 0.02 0.01 0.04 -0.04 2.09 2.12 1myoA28 GLU 106 HB3 0.03 -0.13 0.04 -0.04 1.99 1.90 1myoA28 GLU 106 HG2 0.03 -0.07 -0.03 -0.04 2.34 2.23 1myoA28 GLU 106 HG3 0.06 0.06 -0.26 -0.04 2.34 2.16 1myoA28 ALA 107 H 0.05 0.13 -1.14 -0.55 8.40 6.90 1myoA28 ALA 107 HA 0.27 0.03 0.45 -0.75 4.34 4.33 1myoA28 ALA 107 HB3 0.04 0.02 0.02 -0.04 1.41 1.44 1myoA28 THR 108 H 0.04 0.40 -0.06 -0.55 8.28 8.11 1myoA28 THR 108 HA 0.05 0.17 0.58 -0.75 4.39 4.44 1myoA28 THR 108 HB 0.06 0.15 -0.26 -0.04 4.32 4.23 1myoA28 THR 108 HG23 -0.01 0.01 -0.01 -0.04 1.22 1.17 1myoA28 ASP 109 H 0.02 -0.10 0.24 -0.55 8.40 8.01 1myoA28 ASP 109 HA 0.01 0.23 0.71 -0.75 4.63 4.82 1myoA28 ASP 109 HB2 0.01 0.08 -0.12 -0.04 2.71 2.64 1myoA28 ASP 109 HB3 0.01 -0.04 0.01 -0.04 2.70 2.64 1myoA28 ASN 110 H 0.01 -0.14 0.22 -0.55 8.53 8.07 1myoA28 ASN 110 HA -0.00 0.17 0.63 -0.75 4.76 4.80 1myoA28 ASN 110 HB2 -0.01 -0.02 0.14 -0.04 2.88 2.95 1myoA28 ASN 110 HB3 -0.00 0.11 0.16 -0.04 2.79 3.01 1myoA28 ASN 110 HD21 0.00 0.09 0.08 -0.04 7.03 7.16 1myoA28 ASN 110 HD22 0.01 0.10 0.09 -0.04 7.74 7.90 1myoA28 GLN 111 H -0.01 0.21 0.17 -0.55 8.47 8.30 1myoA28 GLN 111 HA -0.01 0.15 0.45 -0.75 4.36 4.20 1myoA28 GLN 111 HB2 -0.01 0.08 0.08 -0.04 2.15 2.26 1myoA28 GLN 111 HB3 -0.01 -0.00 0.11 -0.04 2.02 2.08 1myoA28 GLN 111 HG2 -0.01 0.00 0.03 -0.04 2.40 2.38 1myoA28 GLN 111 HG3 -0.01 -0.00 0.09 -0.04 2.39 2.42 1myoA28 GLN 111 HE21 -0.01 -0.01 -0.01 -0.04 6.97 6.91 1myoA28 GLN 111 HE22 -0.01 0.01 -0.00 -0.04 7.69 7.65 1myoA28 ALA 112 H -0.02 0.02 -0.55 -0.55 8.40 7.31 1myoA28 ALA 112 HA -0.02 0.24 0.64 -0.75 4.34 4.45 1myoA28 ALA 112 HB3 -0.02 0.02 0.02 -0.04 1.41 1.39 1myoA28 ILE 113 H -0.03 0.09 -0.02 -0.55 8.25 7.74 1myoA28 ILE 113 HA -0.06 0.06 0.43 -0.75 4.18 3.86 1myoA28 ILE 113 HB -0.04 0.04 0.15 -0.04 1.89 2.00 1myoA28 ILE 113 HG12 -0.13 0.07 -0.05 -0.04 1.49 1.34 1myoA28 ILE 113 HG13 -0.13 -0.06 0.11 -0.04 1.21 1.08 1myoA28 ILE 113 HG23 -0.07 0.03 -0.12 -0.04 0.93 0.73 1myoA28 ILE 113 HD13 -0.04 -0.04 0.10 -0.04 0.88 0.86 1myoA28 LYS 114 H -0.02 0.20 -0.26 -0.55 8.42 7.79 1myoA28 LYS 114 HA -0.02 0.03 0.22 -0.75 4.32 3.80 1myoA28 LYS 114 HB2 -0.01 0.06 -0.11 -0.04 1.87 1.76 1myoA28 LYS 114 HB3 -0.01 0.03 -0.00 -0.04 1.79 1.77 1myoA28 LYS 114 HG2 -0.01 0.03 0.06 -0.04 1.46 1.49 1myoA28 LYS 114 HG3 -0.01 0.02 -0.17 -0.04 1.46 1.26 1myoA28 LYS 114 HD2 -0.00 -0.02 -0.08 -0.04 1.69 1.55 1myoA28 LYS 114 HD3 -0.01 -0.04 -0.19 -0.04 1.68 1.40 1myoA28 LYS 114 HE2 0.00 0.02 -0.05 -0.04 2.99 2.93 1myoA28 LYS 114 HE3 0.00 0.18 -0.03 -0.04 2.99 3.10 1myoA28 ALA 115 H -0.02 0.16 -1.56 -0.55 8.40 6.43 1myoA28 ALA 115 HA -0.01 0.04 0.35 -0.75 4.34 3.96 1myoA28 ALA 115 HB3 -0.02 -0.03 0.13 -0.04 1.41 1.45 1myoA28 LEU 116 H -0.03 0.40 -0.03 -0.55 8.37 8.17 1myoA28 LEU 116 HA -0.02 0.10 0.46 -0.75 4.35 4.14 1myoA28 LEU 116 HB2 -0.04 0.04 0.14 -0.04 1.64 1.74 1myoA28 LEU 116 HB3 -0.03 -0.02 0.00 -0.04 1.64 1.55 1myoA28 LEU 116 HG -0.03 -0.09 -0.08 -0.04 1.64 1.41 1myoA28 LEU 116 HD13 -0.03 -0.00 0.03 -0.04 0.93 0.89 1myoA28 LEU 116 HD23 -0.01 0.03 0.07 -0.04 0.89 0.93 1myoA28 LEU 117 H -0.02 0.21 -0.72 -0.55 8.37 7.30 1myoA28 LEU 117 HA -0.01 0.02 0.44 -0.75 4.35 4.05 1myoA28 LEU 117 HB2 -0.01 -0.09 0.10 -0.04 1.64 1.60 1myoA28 LEU 117 HB3 -0.01 -0.13 0.04 -0.04 1.64 1.50 1myoA28 LEU 117 HG -0.01 0.30 -0.14 -0.04 1.64 1.75 1myoA28 LEU 117 HD13 -0.00 -0.03 -0.03 -0.04 0.93 0.82 1myoA28 LEU 117 HD23 -0.00 -0.05 -0.03 -0.04 0.89 0.77 1myoA28 GLN 118 H -0.01 0.14 -1.11 -0.55 8.47 6.94 1myoA28 GLN 118 HA -0.01 0.02 0.18 -0.75 4.36 3.80 1myoA28 GLN 118 HB2 -0.01 0.16 0.12 -0.04 2.15 2.38 1myoA28 GLN 118 HB3 -0.01 -0.08 0.06 -0.04 2.02 1.94 1myoA28 GLN 118 HG2 -0.01 0.04 0.06 -0.04 2.40 2.45 1myoA28 GLN 118 HG3 -0.01 -0.06 0.09 -0.04 2.39 2.37 1myoA28 GLN 118 HE21 -0.00 -0.05 -0.02 -0.04 6.97 6.86 1myoA28 GLN 118 HE22 -0.01 0.02 -0.05 -0.04 7.69 7.62