============================================================================= 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 -2.149 -13.290 84.615 -99.200 -91.000 TRP 8 1.040 -4.030 -7.553 93.812 -99.200 -91.000 TRP6 8 1.020 -3.564 -5.207 93.657 -99.200 -91.000 TYR 21 0.840 -4.290 -16.905 84.665 -99.200 -91.000 HIS 40 0.900 8.822 -2.547 87.140 -99.200 -91.000 TYR 41 0.840 3.648 -5.193 86.661 -99.200 -91.000 PHE 53 1.000 5.931 -19.843 87.846 -99.200 -91.000 HIS 67 0.900 8.855 -4.089 77.146 -99.200 -91.000 HIS 68 0.900 12.653 1.947 76.937 -99.200 -91.000 TYR 77 0.840 16.208 1.800 89.509 -99.200 -91.000 HIS 80 0.900 11.441 -6.406 97.841 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1myoA18 MET 1 HA -0.01 0.02 0.22 -0.75 4.52 4.01 1myoA18 MET 1 HB2 -0.00 0.06 0.07 -0.04 2.15 2.24 1myoA18 MET 1 HB3 0.00 -0.10 0.12 -0.04 2.03 2.01 1myoA18 MET 1 HG2 -0.01 -0.02 -0.22 -0.04 2.63 2.34 1myoA18 MET 1 HG3 -0.02 0.01 -0.00 -0.04 2.56 2.51 1myoA18 MET 1 HE3 -0.02 0.01 -0.02 -0.04 2.10 2.03 1myoA18 CYS 2 H 0.02 0.23 0.11 -0.55 8.50 8.31 1myoA18 CYS 2 HA 0.04 0.04 0.37 -0.75 4.58 4.28 1myoA18 CYS 2 HB2 0.07 0.01 0.03 -0.04 2.97 3.04 1myoA18 CYS 2 HB3 0.04 0.04 0.12 -0.04 2.97 3.13 1myoA18 ASP 3 H 0.04 0.19 -0.33 -0.55 8.40 7.76 1myoA18 ASP 3 HA 0.15 0.00 0.33 -0.75 4.63 4.35 1myoA18 ASP 3 HB2 0.04 0.04 -0.02 -0.04 2.71 2.73 1myoA18 ASP 3 HB3 0.05 0.04 0.08 -0.04 2.70 2.84 1myoA18 LYS 4 H 0.03 0.30 -0.34 -0.55 8.42 7.85 1myoA18 LYS 4 HA 0.04 -0.02 0.31 -0.75 4.32 3.90 1myoA18 LYS 4 HB2 -0.03 0.12 0.17 -0.04 1.87 2.09 1myoA18 LYS 4 HB3 -0.09 -0.02 0.01 -0.04 1.79 1.66 1myoA18 LYS 4 HG2 -0.02 -0.03 0.04 -0.04 1.46 1.41 1myoA18 LYS 4 HG3 -0.01 0.02 0.09 -0.04 1.46 1.52 1myoA18 LYS 4 HD2 -0.06 0.04 0.06 -0.04 1.69 1.69 1myoA18 LYS 4 HD3 -0.11 -0.03 0.02 -0.04 1.68 1.53 1myoA18 LYS 4 HE2 -0.03 0.03 0.05 -0.04 2.99 3.00 1myoA18 LYS 4 HE3 -0.05 -0.01 0.02 -0.04 2.99 2.91 1myoA18 GLU 5 H 0.04 0.23 -0.06 -0.55 8.60 8.26 1myoA18 GLU 5 HA 0.12 -0.00 0.31 -0.75 4.29 3.97 1myoA18 GLU 5 HB2 0.05 -0.01 0.12 -0.04 2.09 2.21 1myoA18 GLU 5 HB3 0.13 0.07 0.04 -0.04 1.99 2.19 1myoA18 GLU 5 HG2 0.16 -0.01 -0.12 -0.04 2.34 2.33 1myoA18 GLU 5 HG3 0.09 -0.02 0.04 -0.04 2.34 2.42 1myoA18 PHE 6 H 0.21 0.39 -0.44 -0.55 8.34 7.95 1myoA18 PHE 6 HA 0.08 -0.01 0.38 -0.75 4.62 4.31 1myoA18 PHE 6 HB2 -0.21 -0.01 0.05 -0.04 3.15 2.94 1myoA18 PHE 6 HB3 -0.14 0.17 0.24 -0.04 3.06 3.29 1myoA18 PHE 6 HD2 -0.19 0.01 -0.01 -0.04 7.28 7.04 1myoA18 PHE 6 HE2 -0.11 -0.02 -0.01 -0.04 7.38 7.19 1myoA18 PHE 6 HZ -0.12 -0.02 -0.01 -0.04 7.32 7.13 1myoA18 MET 7 H -0.21 0.65 0.17 -0.55 8.47 8.53 1myoA18 MET 7 HA -0.75 -0.08 0.45 -0.75 4.52 3.39 1myoA18 MET 7 HB2 -0.52 -0.12 0.04 -0.04 2.15 1.51 1myoA18 MET 7 HB3 -0.36 0.07 0.10 -0.04 2.03 1.80 1myoA18 MET 7 HG2 -0.01 0.14 0.05 -0.04 2.63 2.78 1myoA18 MET 7 HG3 -0.17 -0.08 -0.32 -0.04 2.56 1.95 1myoA18 MET 7 HE3 -0.04 0.09 -0.25 -0.04 2.10 1.85 1myoA18 TRP 8 H 0.14 0.98 -0.18 -0.55 7.97 8.36 1myoA18 TRP 8 HA -0.09 -0.05 0.26 -0.75 4.62 3.98 1myoA18 TRP 8 HB2 -0.05 0.06 -0.10 -0.04 3.23 3.11 1myoA18 TRP 8 HB3 -0.02 0.12 -0.03 -0.04 3.23 3.26 1myoA18 TRP 8 HD1 -0.00 0.02 -0.01 -0.04 7.22 7.19 1myoA18 TRP 8 HE1 0.00 0.01 0.03 -0.04 10.20 10.20 1myoA18 TRP 8 HE3 -0.05 -0.00 -0.04 -0.04 7.59 7.45 1myoA18 TRP 8 HZ2 0.00 0.02 0.00 -0.04 7.44 7.42 1myoA18 TRP 8 HZ3 -0.01 0.00 -0.03 -0.04 7.13 7.05 1myoA18 TRP 8 HH2 0.00 0.02 -0.01 -0.04 7.19 7.15 1myoA18 ALA 9 H -0.05 0.40 -1.26 -0.55 8.40 6.95 1myoA18 ALA 9 HA -0.01 0.01 0.59 -0.75 4.34 4.17 1myoA18 ALA 9 HB3 0.06 0.04 0.09 -0.04 1.41 1.56 1myoA18 LEU 10 H -0.19 0.34 0.12 -0.55 8.37 8.10 1myoA18 LEU 10 HA -0.04 -0.06 0.25 -0.75 4.35 3.75 1myoA18 LEU 10 HB2 -0.15 0.08 -0.13 -0.04 1.64 1.40 1myoA18 LEU 10 HB3 0.01 -0.16 -0.07 -0.04 1.64 1.38 1myoA18 LEU 10 HG -0.22 0.01 0.15 -0.04 1.64 1.54 1myoA18 LEU 10 HD13 -0.46 0.01 0.08 -0.04 0.93 0.52 1myoA18 LEU 10 HD23 -0.01 -0.04 0.09 -0.04 0.89 0.89 1myoA18 LYS 11 H -0.26 0.09 -1.28 -0.55 8.42 6.42 1myoA18 LYS 11 HA -0.20 0.22 0.56 -0.75 4.32 4.15 1myoA18 LYS 11 HB2 -0.46 -0.07 -0.07 -0.04 1.87 1.23 1myoA18 LYS 11 HB3 -0.80 0.16 0.05 -0.04 1.79 1.16 1myoA18 LYS 11 HG2 -1.25 -0.04 -0.03 -0.04 1.46 0.10 1myoA18 LYS 11 HG3 -0.76 0.02 -0.19 -0.04 1.46 0.49 1myoA18 LYS 11 HD2 -0.25 0.12 -0.01 -0.04 1.69 1.51 1myoA18 LYS 11 HD3 -0.27 -0.05 -0.02 -0.04 1.68 1.30 1myoA18 LYS 11 HE2 -0.25 -0.02 -0.04 -0.04 2.99 2.64 1myoA18 LYS 11 HE3 -0.27 -0.01 -0.09 -0.04 2.99 2.58 1myoA18 ASN 12 H -0.47 0.42 0.15 -0.55 8.53 8.09 1myoA18 ASN 12 HA -0.15 0.13 0.50 -0.75 4.76 4.48 1myoA18 ASN 12 HB2 -0.27 0.08 0.23 -0.04 2.88 2.88 1myoA18 ASN 12 HB3 -0.04 -0.06 0.21 -0.04 2.79 2.86 1myoA18 ASN 12 HD21 -0.16 -0.01 0.02 -0.04 7.03 6.84 1myoA18 ASN 12 HD22 0.03 -0.00 0.03 -0.04 7.74 7.76 1myoA18 GLY 13 H -0.11 0.44 -1.23 -0.55 8.43 6.98 1myoA18 GLY 13 HA2 -0.03 -0.03 0.15 -0.51 4.01 3.58 1myoA18 GLY 13 HA3 -0.03 0.06 0.30 -0.51 4.01 3.83 1myoA18 ASP 14 H -0.05 0.24 -0.63 -0.55 8.40 7.42 1myoA18 ASP 14 HA 0.00 0.14 0.45 -0.75 4.63 4.47 1myoA18 ASP 14 HB2 0.05 -0.12 0.22 -0.04 2.71 2.82 1myoA18 ASP 14 HB3 0.05 0.02 0.15 -0.04 2.70 2.88 1myoA18 LEU 15 H -0.03 1.43 -0.45 -0.55 8.37 8.78 1myoA18 LEU 15 HA -0.05 -0.05 0.18 -0.75 4.35 3.68 1myoA18 LEU 15 HB2 -0.04 0.01 0.03 -0.04 1.64 1.60 1myoA18 LEU 15 HB3 -0.07 0.07 0.06 -0.04 1.64 1.66 1myoA18 LEU 15 HG -0.09 0.05 -0.12 -0.04 1.64 1.43 1myoA18 LEU 15 HD13 -0.28 0.01 -0.26 -0.04 0.93 0.36 1myoA18 LEU 15 HD23 -0.20 -0.04 0.02 -0.04 0.89 0.63 1myoA18 ASP 16 H -0.03 0.12 -0.58 -0.55 8.40 7.35 1myoA18 ASP 16 HA -0.09 0.09 0.36 -0.75 4.63 4.24 1myoA18 ASP 16 HB2 -0.00 0.00 -0.04 -0.04 2.71 2.63 1myoA18 ASP 16 HB3 -0.02 0.05 0.01 -0.04 2.70 2.69 1myoA18 GLU 17 H 0.03 0.65 -0.17 -0.55 8.60 8.57 1myoA18 GLU 17 HA 0.10 0.11 0.57 -0.75 4.29 4.31 1myoA18 GLU 17 HB2 0.11 0.13 0.22 -0.04 2.09 2.51 1myoA18 GLU 17 HB3 0.26 0.03 0.02 -0.04 1.99 2.26 1myoA18 GLU 17 HG2 0.14 0.05 0.02 -0.04 2.34 2.51 1myoA18 GLU 17 HG3 0.13 -0.00 0.02 -0.04 2.34 2.45 1myoA18 VAL 18 H 0.11 0.31 -0.06 -0.55 8.24 8.05 1myoA18 VAL 18 HA 0.52 0.05 0.40 -0.75 4.13 4.36 1myoA18 VAL 18 HB 0.31 0.00 -0.08 -0.04 2.12 2.31 1myoA18 VAL 18 HG13 0.09 -0.01 0.02 -0.04 0.97 1.03 1myoA18 VAL 18 HG23 0.04 0.04 -0.07 -0.04 0.95 0.92 1myoA18 LYS 19 H -0.03 0.36 -0.49 -0.55 8.42 7.70 1myoA18 LYS 19 HA -0.02 -0.02 0.32 -0.75 4.32 3.85 1myoA18 LYS 19 HB2 -0.57 0.09 0.08 -0.04 1.87 1.42 1myoA18 LYS 19 HB3 -0.15 0.14 0.03 -0.04 1.79 1.77 1myoA18 LYS 19 HG2 -0.07 0.03 -0.17 -0.04 1.46 1.21 1myoA18 LYS 19 HG3 -0.14 -0.05 0.02 -0.04 1.46 1.25 1myoA18 LYS 19 HD2 -0.21 -0.01 -0.07 -0.04 1.69 1.35 1myoA18 LYS 19 HD3 -0.11 0.01 -0.05 -0.04 1.68 1.50 1myoA18 LYS 19 HE2 -1.24 -0.05 -0.05 -0.04 2.99 1.61 1myoA18 LYS 19 HE3 -0.38 -0.02 -0.08 -0.04 2.99 2.48 1myoA18 ASP 20 H 0.07 0.30 -0.55 -0.55 8.40 7.67 1myoA18 ASP 20 HA -0.04 0.08 0.43 -0.75 4.63 4.36 1myoA18 ASP 20 HB2 -0.06 0.09 0.16 -0.04 2.71 2.86 1myoA18 ASP 20 HB3 -0.18 0.06 0.17 -0.04 2.70 2.72 1myoA18 TYR 21 H 0.18 0.30 -0.09 -0.55 8.29 8.14 1myoA18 TYR 21 HA -0.06 0.08 0.40 -0.75 4.56 4.22 1myoA18 TYR 21 HB2 0.01 0.03 0.13 -0.04 3.06 3.19 1myoA18 TYR 21 HB3 -0.20 -0.01 -0.00 -0.04 2.98 2.73 1myoA18 TYR 21 HD2 -0.12 0.09 0.04 -0.04 7.15 7.13 1myoA18 TYR 21 HE2 -0.07 0.00 -0.03 -0.04 6.85 6.71 1myoA18 VAL 22 H 0.30 0.48 -0.17 -0.55 8.24 8.31 1myoA18 VAL 22 HA 0.13 -0.10 0.36 -0.75 4.13 3.77 1myoA18 VAL 22 HB 0.53 0.12 0.03 -0.04 2.12 2.77 1myoA18 VAL 22 HG13 -0.07 -0.04 -0.13 -0.04 0.97 0.70 1myoA18 VAL 22 HG23 0.22 -0.04 -0.08 -0.04 0.95 1.00 1myoA18 ALA 23 H 0.16 0.42 -0.46 -0.55 8.40 7.98 1myoA18 ALA 23 HA 0.13 -0.06 0.29 -0.75 4.34 3.95 1myoA18 ALA 23 HB3 0.04 -0.00 0.13 -0.04 1.41 1.53 1myoA18 LYS 24 H 0.06 0.16 -1.05 -0.55 8.42 7.04 1myoA18 LYS 24 HA 0.01 -0.01 0.33 -0.75 4.32 3.90 1myoA18 LYS 24 HB2 0.01 0.05 0.14 -0.04 1.87 2.03 1myoA18 LYS 24 HB3 0.04 -0.15 0.19 -0.04 1.79 1.83 1myoA18 LYS 24 HG2 0.01 0.02 -0.17 -0.04 1.46 1.28 1myoA18 LYS 24 HG3 -0.00 -0.02 0.00 -0.04 1.46 1.40 1myoA18 LYS 24 HD2 0.02 -0.02 0.01 -0.04 1.69 1.66 1myoA18 LYS 24 HD3 0.01 -0.03 -0.01 -0.04 1.68 1.60 1myoA18 LYS 24 HE2 -0.03 0.01 0.02 -0.04 2.99 2.95 1myoA18 LYS 24 HE3 0.01 0.03 0.06 -0.04 2.99 3.04 1myoA18 GLY 25 H 0.04 0.08 -0.08 -0.55 8.43 7.92 1myoA18 GLY 25 HA2 0.02 0.18 0.62 -0.51 4.01 4.31 1myoA18 GLY 25 HA3 0.02 -0.01 0.29 -0.51 4.01 3.80 1myoA18 GLU 26 H 0.02 0.30 -0.02 -0.55 8.60 8.36 1myoA18 GLU 26 HA -0.02 -0.05 0.34 -0.75 4.29 3.82 1myoA18 GLU 26 HB2 -0.02 -0.05 0.15 -0.04 2.09 2.13 1myoA18 GLU 26 HB3 -0.01 0.06 0.05 -0.04 1.99 2.05 1myoA18 GLU 26 HG2 0.00 -0.08 -0.51 -0.04 2.34 1.72 1myoA18 GLU 26 HG3 0.00 0.20 -0.18 -0.04 2.34 2.32 1myoA18 ASP 27 H 0.03 0.12 -0.17 -0.55 8.40 7.83 1myoA18 ASP 27 HA 0.02 0.28 0.79 -0.75 4.63 4.96 1myoA18 ASP 27 HB2 0.06 -0.01 -0.01 -0.04 2.71 2.71 1myoA18 ASP 27 HB3 0.05 -0.07 0.14 -0.04 2.70 2.77 1myoA18 VAL 28 H -0.01 0.21 -0.48 -0.55 8.24 7.41 1myoA18 VAL 28 HA 0.04 0.06 0.54 -0.75 4.13 4.02 1myoA18 VAL 28 HB -0.05 0.07 0.25 -0.04 2.12 2.35 1myoA18 VAL 28 HG13 -0.14 -0.03 0.02 -0.04 0.97 0.79 1myoA18 VAL 28 HG23 -0.05 0.06 0.12 -0.04 0.95 1.04 1myoA18 ASN 29 H 0.05 0.67 -0.29 -0.55 8.53 8.41 1myoA18 ASN 29 HA 0.05 0.00 0.46 -0.75 4.76 4.52 1myoA18 ASN 29 HB2 0.03 0.05 -0.02 -0.04 2.88 2.89 1myoA18 ASN 29 HB3 0.03 -0.01 0.11 -0.04 2.79 2.89 1myoA18 ASN 29 HD21 0.00 -0.09 -0.05 -0.04 7.03 6.86 1myoA18 ASN 29 HD22 0.02 -0.05 0.01 -0.04 7.74 7.68 1myoA18 ARG 30 H 0.07 0.10 0.09 -0.55 8.46 8.17 1myoA18 ARG 30 HA 0.06 0.23 0.85 -0.75 4.34 4.72 1myoA18 ARG 30 HB2 0.15 -0.09 0.18 -0.04 1.90 2.11 1myoA18 ARG 30 HB3 0.12 0.05 -0.06 -0.04 1.80 1.87 1myoA18 ARG 30 HG2 0.07 -0.05 -0.14 -0.04 1.67 1.52 1myoA18 ARG 30 HG3 0.11 0.01 0.05 -0.04 1.67 1.79 1myoA18 ARG 30 HD2 0.05 0.02 -0.01 -0.04 3.22 3.23 1myoA18 ARG 30 HD3 0.04 0.05 -0.03 -0.04 3.22 3.24 1myoA18 THR 31 H 0.05 0.28 0.01 -0.55 8.28 8.08 1myoA18 THR 31 HA 0.03 0.15 0.31 -0.75 4.39 4.13 1myoA18 THR 31 HB 0.03 0.08 0.08 -0.04 4.32 4.46 1myoA18 THR 31 HG23 0.01 0.03 -0.31 -0.04 1.22 0.91 1myoA18 LEU 32 H 0.00 0.47 0.25 -0.55 8.37 8.55 1myoA18 LEU 32 HA 0.02 0.12 0.31 -0.75 4.35 4.05 1myoA18 LEU 32 HB2 -0.18 0.00 0.07 -0.04 1.64 1.49 1myoA18 LEU 32 HB3 -0.11 0.03 0.06 -0.04 1.64 1.57 1myoA18 LEU 32 HG -0.45 -0.04 -0.01 -0.04 1.64 1.09 1myoA18 LEU 32 HD13 -0.05 -0.04 -0.08 -0.04 0.93 0.72 1myoA18 LEU 32 HD23 -0.38 -0.01 -0.32 -0.04 0.89 0.14 1myoA18 GLU 33 H -0.01 -0.10 -0.48 -0.55 8.60 7.46 1myoA18 GLU 33 HA -0.02 0.19 0.53 -0.75 4.29 4.24 1myoA18 GLU 33 HB2 0.09 0.03 0.02 -0.04 2.09 2.19 1myoA18 GLU 33 HB3 0.01 -0.41 0.17 -0.04 1.99 1.72 1myoA18 GLU 33 HG2 0.02 0.01 -0.02 -0.04 2.34 2.30 1myoA18 GLU 33 HG3 0.01 0.09 -0.17 -0.04 2.34 2.23 1myoA18 GLY 34 H -0.01 -0.43 0.14 -0.55 8.43 7.58 1myoA18 GLY 34 HA2 0.01 0.21 0.46 -0.51 4.01 4.18 1myoA18 GLY 34 HA3 0.00 0.07 0.26 -0.51 4.01 3.84 1myoA18 GLY 35 H -0.03 -0.32 0.20 -0.55 8.43 7.73 1myoA18 GLY 35 HA2 0.05 0.18 0.52 -0.51 4.01 4.25 1myoA18 GLY 35 HA3 0.02 0.10 0.34 -0.51 4.01 3.95 1myoA18 ARG 36 H -0.07 -0.17 0.15 -0.55 8.46 7.81 1myoA18 ARG 36 HA -0.83 0.28 0.86 -0.75 4.34 3.89 1myoA18 ARG 36 HB2 -0.01 -0.02 0.11 -0.04 1.90 1.94 1myoA18 ARG 36 HB3 -0.22 -0.00 0.20 -0.04 1.80 1.74 1myoA18 ARG 36 HG2 -0.22 0.21 -0.25 -0.04 1.67 1.36 1myoA18 ARG 36 HG3 -0.09 -0.29 -0.07 -0.04 1.67 1.18 1myoA18 ARG 36 HD2 -0.10 0.08 -0.05 -0.04 3.22 3.11 1myoA18 ARG 36 HD3 -0.01 -0.02 -0.00 -0.04 3.22 3.14 1myoA18 LYS 37 H -0.07 0.13 0.20 -0.55 8.42 8.12 1myoA18 LYS 37 HA 0.05 0.26 0.65 -0.75 4.32 4.53 1myoA18 LYS 37 HB2 0.08 0.10 0.04 -0.04 1.87 2.05 1myoA18 LYS 37 HB3 0.11 0.06 -0.21 -0.04 1.79 1.71 1myoA18 LYS 37 HG2 0.07 -0.18 -0.18 -0.04 1.46 1.12 1myoA18 LYS 37 HG3 0.07 0.19 -0.05 -0.04 1.46 1.63 1myoA18 LYS 37 HD2 0.02 -0.10 0.13 -0.04 1.69 1.70 1myoA18 LYS 37 HD3 0.04 -0.07 -0.04 -0.04 1.68 1.56 1myoA18 LYS 37 HE2 -0.10 -0.06 -0.01 -0.04 2.99 2.79 1myoA18 LYS 37 HE3 -0.02 0.06 0.00 -0.04 2.99 2.98 1myoA18 PRO 38 HA 0.14 0.12 0.57 -0.51 4.44 4.76 1myoA18 PRO 38 HB2 0.05 0.04 0.19 -0.04 2.28 2.52 1myoA18 PRO 38 HB3 -0.01 0.09 0.14 -0.04 2.02 2.20 1myoA18 PRO 38 HG2 0.06 0.10 -0.06 -0.04 2.03 2.09 1myoA18 PRO 38 HG3 0.07 -0.01 0.09 -0.04 2.03 2.14 1myoA18 PRO 38 HD2 0.06 0.17 0.03 -0.04 3.68 3.90 1myoA18 PRO 38 HD3 0.06 0.16 0.08 -0.04 3.65 3.91 1myoA18 LEU 39 H 0.09 0.09 -0.55 -0.55 8.37 7.46 1myoA18 LEU 39 HA 0.04 0.22 0.78 -0.75 4.35 4.64 1myoA18 LEU 39 HB2 0.03 0.05 -0.17 -0.04 1.64 1.51 1myoA18 LEU 39 HB3 0.02 0.03 -0.12 -0.04 1.64 1.54 1myoA18 LEU 39 HG -0.02 -0.03 -0.19 -0.04 1.64 1.36 1myoA18 LEU 39 HD13 -0.00 -0.02 -0.00 -0.04 0.93 0.87 1myoA18 LEU 39 HD23 0.00 0.05 -0.25 -0.04 0.89 0.65 1myoA18 HIS 40 H 0.05 0.10 -0.01 -0.55 8.41 8.00 1myoA18 HIS 40 HA -0.15 0.12 0.44 -0.75 4.63 4.28 1myoA18 HIS 40 HB2 -0.27 -0.01 0.10 -0.04 3.26 3.05 1myoA18 HIS 40 HB3 -0.84 0.01 0.07 -0.04 3.20 2.40 1myoA18 HIS 40 HD2 -0.14 -0.02 -0.02 -0.04 6.97 6.75 1myoA18 HIS 40 HE1 -0.13 0.10 -0.04 -0.04 7.75 7.63 1myoA18 TYR 41 H -0.09 0.06 -0.19 -0.55 8.29 7.52 1myoA18 TYR 41 HA -0.01 0.16 0.29 -0.75 4.56 4.24 1myoA18 TYR 41 HB2 -0.08 -0.03 -0.16 -0.04 3.06 2.74 1myoA18 TYR 41 HB3 -0.11 0.11 -0.19 -0.04 2.98 2.75 1myoA18 TYR 41 HD2 -0.05 -0.02 -0.04 -0.04 7.15 7.00 1myoA18 TYR 41 HE2 -0.06 0.13 0.02 -0.04 6.85 6.90 1myoA18 ALA 42 H 0.12 -0.04 -0.55 -0.55 8.40 7.37 1myoA18 ALA 42 HA -0.00 0.30 0.33 -0.75 4.34 4.22 1myoA18 ALA 42 HB3 0.04 -0.03 -0.01 -0.04 1.41 1.36 1myoA18 ALA 43 H -0.05 0.48 -0.17 -0.55 8.40 8.12 1myoA18 ALA 43 HA -0.07 -0.10 0.27 -0.75 4.34 3.68 1myoA18 ALA 43 HB3 -0.15 -0.03 0.07 -0.04 1.41 1.26 1myoA18 ASP 44 H -0.26 0.59 -0.20 -0.55 8.40 7.99 1myoA18 ASP 44 HA -0.25 -0.03 0.27 -0.75 4.63 3.87 1myoA18 ASP 44 HB2 -0.40 -0.06 0.05 -0.04 2.71 2.26 1myoA18 ASP 44 HB3 -0.13 -0.02 0.05 -0.04 2.70 2.55 1myoA18 CYS 45 H -0.14 0.60 -0.44 -0.55 8.50 7.98 1myoA18 CYS 45 HA -0.28 -0.01 0.66 -0.75 4.58 4.20 1myoA18 CYS 45 HB2 -0.11 -0.02 0.15 -0.04 2.97 2.95 1myoA18 CYS 45 HB3 -0.11 -0.03 0.25 -0.04 2.97 3.03 1myoA18 GLY 46 H -0.10 0.26 0.14 -0.55 8.43 8.18 1myoA18 GLY 46 HA2 -0.04 0.39 0.98 -0.51 4.01 4.84 1myoA18 GLY 46 HA3 -0.02 -0.22 0.54 -0.51 4.01 3.80 1myoA18 GLN 47 H 0.01 0.32 -0.21 -0.55 8.47 8.05 1myoA18 GLN 47 HA 0.06 0.11 0.32 -0.75 4.36 4.10 1myoA18 GLN 47 HB2 0.00 -0.01 -0.27 -0.04 2.15 1.83 1myoA18 GLN 47 HB3 0.01 0.03 0.23 -0.04 2.02 2.25 1myoA18 GLN 47 HG2 -0.00 0.06 -0.02 -0.04 2.40 2.39 1myoA18 GLN 47 HG3 0.01 0.04 0.05 -0.04 2.39 2.44 1myoA18 GLN 47 HE21 -0.02 0.18 -0.00 -0.04 6.97 7.09 1myoA18 GLN 47 HE22 0.01 -0.01 -0.01 -0.04 7.69 7.64 1myoA18 LEU 48 H 0.04 -0.05 -1.10 -0.55 8.37 6.71 1myoA18 LEU 48 HA 0.04 -0.07 0.17 -0.75 4.35 3.73 1myoA18 LEU 48 HB2 0.05 0.23 -0.38 -0.04 1.64 1.50 1myoA18 LEU 48 HB3 0.04 0.04 0.05 -0.04 1.64 1.72 1myoA18 LEU 48 HG 0.08 -0.17 -0.10 -0.04 1.64 1.40 1myoA18 LEU 48 HD13 0.18 -0.03 -0.01 -0.04 0.93 1.03 1myoA18 LEU 48 HD23 0.10 0.02 -0.09 -0.04 0.89 0.87 1myoA18 GLU 49 H 0.03 0.36 -0.67 -0.55 8.60 7.77 1myoA18 GLU 49 HA 0.04 0.21 0.79 -0.75 4.29 4.57 1myoA18 GLU 49 HB2 0.01 -0.03 -0.04 -0.04 2.09 1.99 1myoA18 GLU 49 HB3 0.01 0.08 0.03 -0.04 1.99 2.08 1myoA18 GLU 49 HG2 0.01 0.19 0.04 -0.04 2.34 2.55 1myoA18 GLU 49 HG3 0.01 -0.15 0.12 -0.04 2.34 2.28 1myoA18 ILE 50 H 0.03 0.45 0.14 -0.55 8.25 8.32 1myoA18 ILE 50 HA 0.12 0.07 0.40 -0.75 4.18 4.02 1myoA18 ILE 50 HB 0.03 -0.05 0.19 -0.04 1.89 2.02 1myoA18 ILE 50 HG12 0.01 -0.03 0.03 -0.04 1.49 1.46 1myoA18 ILE 50 HG13 -0.00 0.12 0.11 -0.04 1.21 1.39 1myoA18 ILE 50 HG23 0.10 -0.00 -0.06 -0.04 0.93 0.93 1myoA18 ILE 50 HD13 -0.01 -0.00 -0.25 -0.04 0.88 0.58 1myoA18 LEU 51 H 0.04 0.12 -0.28 -0.55 8.37 7.70 1myoA18 LEU 51 HA 0.04 0.00 0.24 -0.75 4.35 3.88 1myoA18 LEU 51 HB2 0.01 0.11 -0.20 -0.04 1.64 1.51 1myoA18 LEU 51 HB3 -0.01 -0.05 -0.07 -0.04 1.64 1.47 1myoA18 LEU 51 HG -0.01 0.00 -0.11 -0.04 1.64 1.48 1myoA18 LEU 51 HD13 0.00 -0.03 -0.28 -0.04 0.93 0.58 1myoA18 LEU 51 HD23 0.03 0.04 -0.32 -0.04 0.89 0.59 1myoA18 GLU 52 H 0.05 0.14 -0.50 -0.55 8.60 7.74 1myoA18 GLU 52 HA 0.03 0.04 0.27 -0.75 4.29 3.87 1myoA18 GLU 52 HB2 0.06 0.08 0.05 -0.04 2.09 2.23 1myoA18 GLU 52 HB3 0.07 0.02 -0.07 -0.04 1.99 1.97 1myoA18 GLU 52 HG2 0.02 -0.09 -0.05 -0.04 2.34 2.18 1myoA18 GLU 52 HG3 0.03 0.04 0.02 -0.04 2.34 2.39 1myoA18 PHE 53 H 0.19 0.30 -0.51 -0.55 8.34 7.77 1myoA18 PHE 53 HA 0.02 0.09 0.40 -0.75 4.62 4.37 1myoA18 PHE 53 HB2 0.02 0.05 0.09 -0.04 3.15 3.27 1myoA18 PHE 53 HB3 0.03 0.03 0.27 -0.04 3.06 3.34 1myoA18 PHE 53 HD2 0.04 -0.02 -0.04 -0.04 7.28 7.22 1myoA18 PHE 53 HE2 0.06 0.04 -0.19 -0.04 7.38 7.25 1myoA18 PHE 53 HZ 0.05 0.04 -0.11 -0.04 7.32 7.25 1myoA18 LEU 54 H 0.12 0.23 0.07 -0.55 8.37 8.24 1myoA18 LEU 54 HA -0.61 0.00 0.29 -0.75 4.35 3.28 1myoA18 LEU 54 HB2 -0.05 -0.08 0.11 -0.04 1.64 1.57 1myoA18 LEU 54 HB3 0.06 -0.01 0.10 -0.04 1.64 1.75 1myoA18 LEU 54 HG 0.06 0.05 -0.06 -0.04 1.64 1.65 1myoA18 LEU 54 HD13 0.06 0.02 -0.06 -0.04 0.93 0.91 1myoA18 LEU 54 HD23 -0.00 -0.02 -0.38 -0.04 0.89 0.45 1myoA18 LEU 55 H -0.08 0.17 -1.37 -0.55 8.37 6.54 1myoA18 LEU 55 HA -0.05 -0.13 0.49 -0.75 4.35 3.90 1myoA18 LEU 55 HB2 -0.01 0.04 -0.07 -0.04 1.64 1.55 1myoA18 LEU 55 HB3 -0.01 0.12 -0.03 -0.04 1.64 1.67 1myoA18 LEU 55 HG -0.01 -0.30 -0.06 -0.04 1.64 1.23 1myoA18 LEU 55 HD13 -0.01 -0.01 -0.15 -0.04 0.93 0.72 1myoA18 LEU 55 HD23 -0.02 0.06 -0.17 -0.04 0.89 0.72 1myoA18 LEU 56 H -0.06 0.53 0.11 -0.55 8.37 8.40 1myoA18 LEU 56 HA -0.03 0.02 0.42 -0.75 4.35 4.02 1myoA18 LEU 56 HB2 0.00 -0.06 0.14 -0.04 1.64 1.68 1myoA18 LEU 56 HB3 0.01 0.09 0.24 -0.04 1.64 1.94 1myoA18 LEU 56 HG -0.11 0.08 0.16 -0.04 1.64 1.73 1myoA18 LEU 56 HD13 0.00 -0.02 -0.20 -0.04 0.93 0.67 1myoA18 LEU 56 HD23 0.13 -0.02 -0.01 -0.04 0.89 0.95 1myoA18 LYS 57 H -0.19 0.15 -0.54 -0.55 8.42 7.29 1myoA18 LYS 57 HA -0.07 0.06 0.43 -0.75 4.32 3.98 1myoA18 LYS 57 HB2 -0.27 -0.01 0.02 -0.04 1.87 1.57 1myoA18 LYS 57 HB3 -0.12 -0.11 0.13 -0.04 1.79 1.65 1myoA18 LYS 57 HG2 -0.18 0.05 -0.08 -0.04 1.46 1.21 1myoA18 LYS 57 HG3 -0.39 -0.08 -0.08 -0.04 1.46 0.87 1myoA18 LYS 57 HD2 -0.05 -0.12 0.01 -0.04 1.69 1.49 1myoA18 LYS 57 HD3 -0.04 0.08 0.00 -0.04 1.68 1.68 1myoA18 LYS 57 HE2 0.02 0.03 -0.05 -0.04 2.99 2.95 1myoA18 LYS 57 HE3 0.06 -0.03 -0.09 -0.04 2.99 2.88 1myoA18 GLY 58 H -0.09 -0.08 -0.01 -0.55 8.43 7.71 1myoA18 GLY 58 HA2 -0.03 0.11 0.41 -0.51 4.01 3.99 1myoA18 GLY 58 HA3 -0.03 -0.13 0.40 -0.51 4.01 3.73 1myoA18 ALA 59 H -0.02 0.04 0.07 -0.55 8.40 7.94 1myoA18 ALA 59 HA -0.02 0.04 0.42 -0.75 4.34 4.02 1myoA18 ALA 59 HB3 -0.01 0.05 0.07 -0.04 1.41 1.48 1myoA18 ASP 60 H -0.01 0.30 0.13 -0.55 8.40 8.28 1myoA18 ASP 60 HA 0.01 0.12 0.57 -0.75 4.63 4.57 1myoA18 ASP 60 HB2 0.03 0.15 0.14 -0.04 2.71 2.99 1myoA18 ASP 60 HB3 0.03 -0.04 -0.03 -0.04 2.70 2.61 1myoA18 ILE 61 H -0.00 0.06 -0.95 -0.55 8.25 6.81 1myoA18 ILE 61 HA 0.00 -0.05 0.21 -0.75 4.18 3.58 1myoA18 ILE 61 HB -0.01 0.04 -0.02 -0.04 1.89 1.86 1myoA18 ILE 61 HG12 -0.00 -0.01 -0.06 -0.04 1.49 1.37 1myoA18 ILE 61 HG13 -0.01 -0.05 -0.05 -0.04 1.21 1.07 1myoA18 ILE 61 HG23 -0.00 0.07 -0.19 -0.04 0.93 0.76 1myoA18 ILE 61 HD13 -0.01 -0.00 -0.14 -0.04 0.88 0.69 1myoA18 ASN 62 H 0.00 -0.07 -0.84 -0.55 8.53 7.08 1myoA18 ASN 62 HA 0.00 0.09 0.73 -0.75 4.76 4.83 1myoA18 ASN 62 HB2 -0.00 0.06 -0.07 -0.04 2.88 2.83 1myoA18 ASN 62 HB3 -0.00 -0.04 -0.24 -0.04 2.79 2.47 1myoA18 ASN 62 HD21 -0.00 0.03 -0.06 -0.04 7.03 6.95 1myoA18 ASN 62 HD22 -0.00 0.02 -0.12 -0.04 7.74 7.60 1myoA18 ALA 63 H 0.00 -0.07 0.05 -0.55 8.40 7.83 1myoA18 ALA 63 HA -0.01 0.03 0.33 -0.75 4.34 3.93 1myoA18 ALA 63 HB3 0.00 -0.02 0.08 -0.04 1.41 1.43 1myoA18 PRO 64 HA -0.27 -0.26 0.37 -0.51 4.44 3.77 1myoA18 PRO 64 HB2 -0.02 0.13 -0.05 -0.04 2.28 2.29 1myoA18 PRO 64 HB3 -0.01 -0.27 0.04 -0.04 2.02 1.74 1myoA18 PRO 64 HG2 0.03 0.05 -0.03 -0.04 2.03 2.03 1myoA18 PRO 64 HG3 0.10 -0.18 0.02 -0.04 2.03 1.93 1myoA18 PRO 64 HD2 0.02 0.05 -0.54 -0.04 3.68 3.17 1myoA18 PRO 64 HD3 0.06 -0.06 0.04 -0.04 3.65 3.64 1myoA18 ASP 65 H -0.45 -0.25 0.21 -0.55 8.40 7.36 1myoA18 ASP 65 HA -0.06 0.28 0.82 -0.75 4.63 4.91 1myoA18 ASP 65 HB2 -0.13 -0.14 0.11 -0.04 2.71 2.50 1myoA18 ASP 65 HB3 -0.06 0.02 0.04 -0.04 2.70 2.66 1myoA18 LYS 66 H -0.37 0.03 0.24 -0.55 8.42 7.78 1myoA18 LYS 66 HA 0.04 0.24 0.69 -0.75 4.32 4.54 1myoA18 LYS 66 HB2 -0.03 0.01 0.14 -0.04 1.87 1.94 1myoA18 LYS 66 HB3 0.06 0.03 0.10 -0.04 1.79 1.94 1myoA18 LYS 66 HG2 0.10 0.01 0.05 -0.04 1.46 1.57 1myoA18 LYS 66 HG3 0.12 0.03 0.13 -0.04 1.46 1.69 1myoA18 LYS 66 HD2 0.05 0.05 0.07 -0.04 1.69 1.81 1myoA18 LYS 66 HD3 0.03 -0.01 0.03 -0.04 1.68 1.69 1myoA18 LYS 66 HE2 0.03 0.01 0.03 -0.04 2.99 3.02 1myoA18 LYS 66 HE3 0.04 -0.00 0.03 -0.04 2.99 3.02 1myoA18 HIS 67 H -0.69 -0.14 0.06 -0.55 8.41 7.10 1myoA18 HIS 67 HA -0.40 0.18 0.48 -0.75 4.63 4.13 1myoA18 HIS 67 HB2 -0.14 0.01 -0.01 -0.04 3.26 3.08 1myoA18 HIS 67 HB3 -0.19 0.01 0.11 -0.04 3.20 3.08 1myoA18 HIS 67 HD2 -0.03 0.02 -0.01 -0.04 6.97 6.91 1myoA18 HIS 67 HE1 -0.01 0.03 -0.05 -0.04 7.75 7.68 1myoA18 HIS 68 H -0.06 -0.01 -0.95 -0.55 8.41 6.84 1myoA18 HIS 68 HA -0.00 0.10 0.10 -0.75 4.63 4.08 1myoA18 HIS 68 HB2 0.02 0.03 0.16 -0.04 3.26 3.43 1myoA18 HIS 68 HB3 0.01 0.03 -0.02 -0.04 3.20 3.17 1myoA18 HIS 68 HD2 0.02 -0.08 -0.07 -0.04 6.97 6.80 1myoA18 HIS 68 HE1 0.03 -0.05 -0.01 -0.04 7.75 7.67 1myoA18 ILE 69 H -0.03 -0.06 -0.68 -0.55 8.25 6.93 1myoA18 ILE 69 HA 0.05 0.11 0.31 -0.75 4.18 3.89 1myoA18 ILE 69 HB -0.04 0.27 -0.33 -0.04 1.89 1.74 1myoA18 ILE 69 HG12 0.10 0.34 0.10 -0.04 1.49 2.00 1myoA18 ILE 69 HG13 0.08 -0.04 -0.05 -0.04 1.21 1.16 1myoA18 ILE 69 HG23 0.05 -0.05 -0.44 -0.04 0.93 0.45 1myoA18 ILE 69 HD13 0.08 0.00 0.04 -0.04 0.88 0.95 1myoA18 THR 70 H 0.04 0.18 -0.02 -0.55 8.28 7.93 1myoA18 THR 70 HA 0.02 0.35 0.75 -0.75 4.39 4.75 1myoA18 THR 70 HB 0.01 0.22 0.11 -0.04 4.32 4.61 1myoA18 THR 70 HG23 0.02 -0.01 -0.13 -0.04 1.22 1.07 1myoA18 PRO 71 HA 0.01 0.08 0.26 -0.51 4.44 4.28 1myoA18 PRO 71 HB2 -0.03 0.06 -0.16 -0.04 2.28 2.10 1myoA18 PRO 71 HB3 -0.03 -0.05 -0.08 -0.04 2.02 1.82 1myoA18 PRO 71 HG2 0.02 0.05 -0.11 -0.04 2.03 1.95 1myoA18 PRO 71 HG3 0.05 0.00 -0.08 -0.04 2.03 1.96 1myoA18 PRO 71 HD2 0.01 0.29 0.07 -0.04 3.68 4.02 1myoA18 PRO 71 HD3 0.04 0.41 0.07 -0.04 3.65 4.12 1myoA18 LEU 72 H -0.01 0.21 -0.73 -0.55 8.37 7.29 1myoA18 LEU 72 HA -0.05 0.00 0.33 -0.75 4.35 3.88 1myoA18 LEU 72 HB2 -0.03 0.09 -0.02 -0.04 1.64 1.64 1myoA18 LEU 72 HB3 -0.03 0.01 0.05 -0.04 1.64 1.62 1myoA18 LEU 72 HG -0.01 0.17 -0.02 -0.04 1.64 1.74 1myoA18 LEU 72 HD13 -0.01 0.02 -0.06 -0.04 0.93 0.83 1myoA18 LEU 72 HD23 -0.00 0.05 -0.03 -0.04 0.89 0.86 1myoA18 LEU 73 H -0.01 0.49 -0.25 -0.55 8.37 8.06 1myoA18 LEU 73 HA -0.15 0.05 0.42 -0.75 4.35 3.91 1myoA18 LEU 73 HB2 0.10 0.08 0.06 -0.04 1.64 1.85 1myoA18 LEU 73 HB3 0.19 0.03 0.03 -0.04 1.64 1.85 1myoA18 LEU 73 HG -0.03 -0.00 0.04 -0.04 1.64 1.61 1myoA18 LEU 73 HD13 0.02 -0.02 0.15 -0.04 0.93 1.04 1myoA18 LEU 73 HD23 0.10 0.03 0.10 -0.04 0.89 1.07 1myoA18 SER 74 H -0.03 0.18 -0.56 -0.55 8.46 7.50 1myoA18 SER 74 HA 0.07 0.07 0.34 -0.75 4.49 4.22 1myoA18 SER 74 HB2 -0.20 -0.13 0.13 -0.04 3.95 3.71 1myoA18 SER 74 HB3 -0.28 0.06 0.12 -0.04 3.93 3.79 1myoA18 ALA 75 H -0.13 0.30 -0.22 -0.55 8.40 7.81 1myoA18 ALA 75 HA -0.13 0.15 0.27 -0.75 4.34 3.87 1myoA18 ALA 75 HB3 -0.07 -0.04 0.04 -0.04 1.41 1.30 1myoA18 VAL 76 H -0.19 0.26 -0.48 -0.55 8.24 7.28 1myoA18 VAL 76 HA -0.18 -0.10 0.39 -0.75 4.13 3.49 1myoA18 VAL 76 HB -0.85 0.32 0.22 -0.04 2.12 1.77 1myoA18 VAL 76 HG13 -0.52 0.00 -0.09 -0.04 0.97 0.32 1myoA18 VAL 76 HG23 -0.20 0.04 0.05 -0.04 0.95 0.80 1myoA18 TYR 77 H -0.78 0.37 -0.09 -0.55 8.29 7.23 1myoA18 TYR 77 HA -0.01 0.04 0.40 -0.75 4.56 4.24 1myoA18 TYR 77 HB2 -0.01 0.03 0.17 -0.04 3.06 3.21 1myoA18 TYR 77 HB3 -0.00 0.01 0.19 -0.04 2.98 3.13 1myoA18 TYR 77 HD2 -0.01 0.10 0.08 -0.04 7.15 7.28 1myoA18 TYR 77 HE2 -0.00 -0.08 -0.10 -0.04 6.85 6.62 1myoA18 GLU 78 H -0.02 0.60 -0.75 -0.55 8.60 7.88 1myoA18 GLU 78 HA 0.04 0.20 0.95 -0.75 4.29 4.72 1myoA18 GLU 78 HB2 -0.06 0.04 0.02 -0.04 2.09 2.04 1myoA18 GLU 78 HB3 0.02 -0.38 0.22 -0.04 1.99 1.80 1myoA18 GLU 78 HG2 -0.40 0.14 0.21 -0.04 2.34 2.25 1myoA18 GLU 78 HG3 -0.01 -0.07 0.16 -0.04 2.34 2.37 1myoA18 GLY 79 H 0.02 0.32 0.32 -0.55 8.43 8.54 1myoA18 GLY 79 HA2 0.01 -0.04 0.36 -0.51 4.01 3.83 1myoA18 GLY 79 HA3 0.04 0.20 0.74 -0.51 4.01 4.48 1myoA18 HIS 80 H 0.17 0.10 -0.22 -0.55 8.41 7.92 1myoA18 HIS 80 HA -0.03 0.19 0.54 -0.75 4.63 4.58 1myoA18 HIS 80 HB2 -0.04 0.05 0.22 -0.04 3.26 3.45 1myoA18 HIS 80 HB3 -0.04 -0.21 0.07 -0.04 3.20 2.98 1myoA18 HIS 80 HD2 -0.02 0.12 -0.12 -0.04 6.97 6.91 1myoA18 HIS 80 HE1 -0.03 -0.09 0.03 -0.04 7.75 7.61 1myoA18 VAL 81 H 0.06 0.23 0.04 -0.55 8.24 8.02 1myoA18 VAL 81 HA -0.01 -0.15 0.24 -0.75 4.13 3.46 1myoA18 VAL 81 HB -0.03 0.06 0.03 -0.04 2.12 2.14 1myoA18 VAL 81 HG13 -0.06 0.02 -0.05 -0.04 0.97 0.83 1myoA18 VAL 81 HG23 -0.01 0.04 -0.61 -0.04 0.95 0.33 1myoA18 SER 82 H 0.04 -0.14 -1.13 -0.55 8.46 6.69 1myoA18 SER 82 HA -0.01 0.19 0.70 -0.75 4.49 4.61 1myoA18 SER 82 HB2 -0.03 0.15 0.10 -0.04 3.95 4.13 1myoA18 SER 82 HB3 0.01 -0.05 -0.04 -0.04 3.93 3.81 1myoA18 CYS 83 H 0.03 -0.12 -0.17 -0.55 8.50 7.69 1myoA18 CYS 83 HA 0.01 0.24 0.52 -0.75 4.58 4.60 1myoA18 CYS 83 HB2 -0.00 0.04 -0.05 -0.04 2.97 2.93 1myoA18 CYS 83 HB3 0.02 0.01 0.05 -0.04 2.97 3.01 1myoA18 VAL 84 H -0.02 -0.03 -0.17 -0.55 8.24 7.48 1myoA18 VAL 84 HA -0.03 0.04 0.31 -0.75 4.13 3.70 1myoA18 VAL 84 HB -0.04 0.10 0.01 -0.04 2.12 2.16 1myoA18 VAL 84 HG13 -0.06 -0.01 0.05 -0.04 0.97 0.91 1myoA18 VAL 84 HG23 -0.03 0.01 -0.04 -0.04 0.95 0.85 1myoA18 LYS 85 H -0.01 0.19 -0.54 -0.55 8.42 7.51 1myoA18 LYS 85 HA -0.01 0.07 0.35 -0.75 4.32 3.97 1myoA18 LYS 85 HB2 -0.01 0.07 0.05 -0.04 1.87 1.94 1myoA18 LYS 85 HB3 -0.01 0.05 -0.04 -0.04 1.79 1.75 1myoA18 LYS 85 HG2 -0.01 0.01 0.02 -0.04 1.46 1.44 1myoA18 LYS 85 HG3 -0.01 -0.04 0.02 -0.04 1.46 1.39 1myoA18 LYS 85 HD2 -0.01 0.09 0.07 -0.04 1.69 1.80 1myoA18 LYS 85 HD3 -0.01 -0.01 0.03 -0.04 1.68 1.65 1myoA18 LYS 85 HE2 -0.01 0.01 0.03 -0.04 2.99 2.98 1myoA18 LYS 85 HE3 -0.01 -0.02 0.02 -0.04 2.99 2.94 1myoA18 LEU 86 H -0.00 0.20 -0.27 -0.55 8.37 7.75 1myoA18 LEU 86 HA -0.00 0.02 0.35 -0.75 4.35 3.97 1myoA18 LEU 86 HB2 0.00 0.18 0.25 -0.04 1.64 2.03 1myoA18 LEU 86 HB3 0.00 -0.06 0.00 -0.04 1.64 1.55 1myoA18 LEU 86 HG 0.01 -0.00 0.08 -0.04 1.64 1.68 1myoA18 LEU 86 HD13 0.01 -0.02 0.03 -0.04 0.93 0.91 1myoA18 LEU 86 HD23 0.01 -0.01 0.04 -0.04 0.89 0.89 1myoA18 LEU 87 H -0.01 0.47 -0.67 -0.55 8.37 7.61 1myoA18 LEU 87 HA -0.00 0.04 0.47 -0.75 4.35 4.10 1myoA18 LEU 87 HB2 -0.01 0.05 0.00 -0.04 1.64 1.64 1myoA18 LEU 87 HB3 -0.01 0.01 -0.06 -0.04 1.64 1.54 1myoA18 LEU 87 HG -0.01 -0.01 -0.20 -0.04 1.64 1.38 1myoA18 LEU 87 HD13 -0.02 -0.05 -0.18 -0.04 0.93 0.63 1myoA18 LEU 87 HD23 -0.01 0.00 -0.14 -0.04 0.89 0.70 1myoA18 LEU 88 H -0.01 0.53 0.12 -0.55 8.37 8.46 1myoA18 LEU 88 HA -0.01 0.12 0.30 -0.75 4.35 4.01 1myoA18 LEU 88 HB2 -0.01 0.07 0.20 -0.04 1.64 1.86 1myoA18 LEU 88 HB3 -0.01 -0.01 0.17 -0.04 1.64 1.74 1myoA18 LEU 88 HG -0.01 -0.01 0.01 -0.04 1.64 1.59 1myoA18 LEU 88 HD13 -0.01 -0.00 0.09 -0.04 0.93 0.97 1myoA18 LEU 88 HD23 -0.01 -0.01 -0.30 -0.04 0.89 0.53 1myoA18 SER 89 H -0.00 0.19 -1.00 -0.55 8.46 7.10 1myoA18 SER 89 HA -0.00 0.01 0.30 -0.75 4.49 4.05 1myoA18 SER 89 HB2 -0.00 -0.01 0.04 -0.04 3.95 3.94 1myoA18 SER 89 HB3 -0.00 0.22 -0.03 -0.04 3.93 4.08 1myoA18 LYS 90 H -0.00 0.58 -0.60 -0.55 8.42 7.84 1myoA18 LYS 90 HA -0.00 0.13 0.77 -0.75 4.32 4.47 1myoA18 LYS 90 HB2 -0.00 0.13 0.07 -0.04 1.87 2.02 1myoA18 LYS 90 HB3 -0.00 -0.07 0.02 -0.04 1.79 1.69 1myoA18 LYS 90 HG2 -0.00 -0.00 0.01 -0.04 1.46 1.42 1myoA18 LYS 90 HG3 0.00 0.01 -0.25 -0.04 1.46 1.17 1myoA18 LYS 90 HD2 0.00 -0.04 -0.01 -0.04 1.69 1.60 1myoA18 LYS 90 HD3 0.00 0.15 0.05 -0.04 1.68 1.83 1myoA18 LYS 90 HE2 -0.00 -0.07 -0.07 -0.04 2.99 2.81 1myoA18 LYS 90 HE3 -0.01 0.07 -0.08 -0.04 2.99 2.93 1myoA18 GLY 91 H -0.00 0.15 -0.14 -0.55 8.43 7.89 1myoA18 GLY 91 HA2 -0.00 0.07 0.35 -0.51 4.01 3.92 1myoA18 GLY 91 HA3 -0.00 0.11 0.81 -0.51 4.01 4.41 1myoA18 ALA 92 H -0.00 0.21 -0.05 -0.55 8.40 8.01 1myoA18 ALA 92 HA -0.00 0.01 0.21 -0.75 4.34 3.81 1myoA18 ALA 92 HB3 -0.01 0.00 -0.30 -0.04 1.41 1.07 1myoA18 ASP 93 H -0.00 0.02 -1.35 -0.55 8.40 6.52 1myoA18 ASP 93 HA -0.00 0.09 0.28 -0.75 4.63 4.24 1myoA18 ASP 93 HB2 -0.00 0.04 -0.10 -0.04 2.71 2.60 1myoA18 ASP 93 HB3 -0.00 -0.13 -0.01 -0.04 2.70 2.52 1myoA18 LYS 94 H -0.00 -0.20 0.23 -0.55 8.42 7.89 1myoA18 LYS 94 HA -0.01 0.10 0.53 -0.75 4.32 4.18 1myoA18 LYS 94 HB2 -0.01 0.29 -0.11 -0.04 1.87 2.00 1myoA18 LYS 94 HB3 -0.01 -0.05 -0.10 -0.04 1.79 1.60 1myoA18 LYS 94 HG2 -0.01 0.11 -0.09 -0.04 1.46 1.42 1myoA18 LYS 94 HG3 -0.01 -0.12 -0.12 -0.04 1.46 1.18 1myoA18 LYS 94 HD2 -0.02 0.16 0.11 -0.04 1.69 1.90 1myoA18 LYS 94 HD3 -0.03 -0.06 -0.07 -0.04 1.68 1.48 1myoA18 LYS 94 HE2 -0.02 -0.11 0.12 -0.04 2.99 2.94 1myoA18 LYS 94 HE3 -0.02 0.01 0.14 -0.04 2.99 3.09 1myoA18 THR 95 H 0.00 -0.00 0.12 -0.55 8.28 7.85 1myoA18 THR 95 HA 0.01 0.11 0.90 -0.75 4.39 4.66 1myoA18 THR 95 HB 0.01 0.08 0.11 -0.04 4.32 4.48 1myoA18 THR 95 HG23 0.01 -0.00 -0.19 -0.04 1.22 0.99 1myoA18 VAL 96 H 0.01 0.16 -0.14 -0.55 8.24 7.72 1myoA18 VAL 96 HA 0.01 0.13 0.46 -0.75 4.13 3.97 1myoA18 VAL 96 HB 0.01 -0.03 -0.00 -0.04 2.12 2.06 1myoA18 VAL 96 HG13 0.00 0.03 -0.06 -0.04 0.97 0.90 1myoA18 VAL 96 HG23 0.00 0.02 -0.12 -0.04 0.95 0.81 1myoA18 LYS 97 H 0.02 -0.24 -0.17 -0.55 8.42 7.47 1myoA18 LYS 97 HA 0.03 0.21 0.40 -0.75 4.32 4.21 1myoA18 LYS 97 HB2 0.02 0.05 -0.59 -0.04 1.87 1.30 1myoA18 LYS 97 HB3 0.03 -0.19 -0.54 -0.04 1.79 1.06 1myoA18 LYS 97 HG2 0.03 -0.16 -0.26 -0.04 1.46 1.03 1myoA18 LYS 97 HG3 0.05 0.03 -0.02 -0.04 1.46 1.49 1myoA18 LYS 97 HD2 0.02 -0.07 0.03 -0.04 1.69 1.63 1myoA18 LYS 97 HD3 0.01 0.29 0.16 -0.04 1.68 2.11 1myoA18 LYS 97 HE2 -0.00 -0.06 0.02 -0.04 2.99 2.90 1myoA18 LYS 97 HE3 -0.00 0.02 -0.11 -0.04 2.99 2.85 1myoA18 GLY 98 H 0.03 -0.25 0.01 -0.55 8.43 7.68 1myoA18 GLY 98 HA2 0.08 0.24 0.58 -0.51 4.01 4.39 1myoA18 GLY 98 HA3 0.06 -0.11 0.38 -0.51 4.01 3.83 1myoA18 PRO 99 HA 0.03 0.12 0.35 -0.51 4.44 4.43 1myoA18 PRO 99 HB2 0.03 -0.25 0.14 -0.04 2.28 2.16 1myoA18 PRO 99 HB3 0.02 0.08 0.10 -0.04 2.02 2.17 1myoA18 PRO 99 HG2 0.05 -0.01 0.10 -0.04 2.03 2.13 1myoA18 PRO 99 HG3 0.04 0.11 0.12 -0.04 2.03 2.26 1myoA18 PRO 99 HD2 0.07 -0.01 0.24 -0.04 3.68 3.94 1myoA18 PRO 99 HD3 0.08 0.27 0.25 -0.04 3.65 4.22 1myoA18 ASP 100 H 0.03 -0.08 -0.13 -0.55 8.40 7.67 1myoA18 ASP 100 HA 0.02 0.28 0.42 -0.75 4.63 4.59 1myoA18 ASP 100 HB2 0.01 0.26 -0.22 -0.04 2.71 2.72 1myoA18 ASP 100 HB3 0.01 -0.13 0.07 -0.04 2.70 2.61 1myoA18 GLY 101 H 0.01 0.23 0.09 -0.55 8.43 8.21 1myoA18 GLY 101 HA2 0.01 0.12 0.30 -0.51 4.01 3.93 1myoA18 GLY 101 HA3 0.01 0.07 0.32 -0.51 4.01 3.90 1myoA18 LEU 102 H 0.03 -0.16 -1.24 -0.55 8.37 6.45 1myoA18 LEU 102 HA 0.04 -0.09 0.26 -0.75 4.35 3.81 1myoA18 LEU 102 HB2 0.05 -0.03 0.05 -0.04 1.64 1.67 1myoA18 LEU 102 HB3 0.06 -0.12 0.12 -0.04 1.64 1.66 1myoA18 LEU 102 HG 0.08 -0.05 -0.13 -0.04 1.64 1.50 1myoA18 LEU 102 HD13 0.09 0.02 -0.03 -0.04 0.93 0.96 1myoA18 LEU 102 HD23 0.16 -0.05 -0.35 -0.04 0.89 0.61 1myoA18 THR 103 H 0.04 0.09 -0.04 -0.55 8.28 7.83 1myoA18 THR 103 HA 0.01 0.02 0.35 -0.75 4.39 4.01 1myoA18 THR 103 HB 0.00 0.18 0.01 -0.04 4.32 4.47 1myoA18 THR 103 HG23 0.00 0.03 -0.45 -0.04 1.22 0.75 1myoA18 ALA 104 H -0.02 0.10 0.15 -0.55 8.40 8.09 1myoA18 ALA 104 HA -0.07 0.05 0.67 -0.75 4.34 4.24 1myoA18 ALA 104 HB3 -0.04 -0.01 -0.14 -0.04 1.41 1.18 1myoA18 LEU 105 H 0.00 0.14 0.15 -0.55 8.37 8.12 1myoA18 LEU 105 HA 0.00 0.02 0.40 -0.75 4.35 4.03 1myoA18 LEU 105 HB2 0.01 0.00 0.15 -0.04 1.64 1.76 1myoA18 LEU 105 HB3 0.01 -0.05 0.03 -0.04 1.64 1.59 1myoA18 LEU 105 HG 0.00 0.04 0.19 -0.04 1.64 1.84 1myoA18 LEU 105 HD13 0.01 -0.05 0.07 -0.04 0.93 0.91 1myoA18 LEU 105 HD23 -0.00 -0.03 0.03 -0.04 0.89 0.86 1myoA18 GLU 106 H 0.03 0.24 -0.00 -0.55 8.60 8.32 1myoA18 GLU 106 HA 0.03 0.16 0.57 -0.75 4.29 4.30 1myoA18 GLU 106 HB2 0.03 0.01 0.03 -0.04 2.09 2.12 1myoA18 GLU 106 HB3 0.04 -0.12 0.03 -0.04 1.99 1.90 1myoA18 GLU 106 HG2 0.04 -0.07 -0.05 -0.04 2.34 2.22 1myoA18 GLU 106 HG3 0.08 0.06 -0.39 -0.04 2.34 2.05 1myoA18 ALA 107 H 0.05 0.14 -0.77 -0.55 8.40 7.27 1myoA18 ALA 107 HA 0.27 0.03 0.47 -0.75 4.34 4.36 1myoA18 ALA 107 HB3 -0.02 -0.01 0.06 -0.04 1.41 1.41 1myoA18 THR 108 H 0.02 0.55 -0.04 -0.55 8.28 8.27 1myoA18 THR 108 HA 0.04 0.16 0.59 -0.75 4.39 4.42 1myoA18 THR 108 HB 0.01 0.17 -0.22 -0.04 4.32 4.23 1myoA18 THR 108 HG23 -0.03 0.03 -0.07 -0.04 1.22 1.11 1myoA18 ASP 109 H 0.01 -0.11 0.25 -0.55 8.40 7.99 1myoA18 ASP 109 HA 0.00 0.21 0.64 -0.75 4.63 4.73 1myoA18 ASP 109 HB2 0.01 0.11 -0.13 -0.04 2.71 2.66 1myoA18 ASP 109 HB3 0.01 -0.04 -0.00 -0.04 2.70 2.62 1myoA18 ASN 110 H -0.00 -0.15 0.22 -0.55 8.53 8.06 1myoA18 ASN 110 HA -0.01 0.17 0.60 -0.75 4.76 4.77 1myoA18 ASN 110 HB2 -0.01 -0.01 0.14 -0.04 2.88 2.97 1myoA18 ASN 110 HB3 -0.00 0.12 0.17 -0.04 2.79 3.03 1myoA18 ASN 110 HD21 -0.02 -0.38 -0.24 -0.04 7.03 6.34 1myoA18 ASN 110 HD22 -0.04 0.10 0.09 -0.04 7.74 7.86 1myoA18 GLN 111 H -0.01 0.22 0.18 -0.55 8.47 8.31 1myoA18 GLN 111 HA -0.01 0.15 0.46 -0.75 4.36 4.20 1myoA18 GLN 111 HB2 -0.01 0.09 0.06 -0.04 2.15 2.24 1myoA18 GLN 111 HB3 -0.01 -0.00 0.11 -0.04 2.02 2.08 1myoA18 GLN 111 HG2 -0.01 0.00 -0.00 -0.04 2.40 2.35 1myoA18 GLN 111 HG3 -0.01 -0.00 0.06 -0.04 2.39 2.40 1myoA18 GLN 111 HE21 -0.01 0.00 -0.01 -0.04 6.97 6.91 1myoA18 GLN 111 HE22 -0.01 0.01 -0.01 -0.04 7.69 7.65 1myoA18 ALA 112 H -0.02 -0.00 -0.53 -0.55 8.40 7.30 1myoA18 ALA 112 HA -0.02 0.20 0.52 -0.75 4.34 4.30 1myoA18 ALA 112 HB3 -0.02 0.02 0.03 -0.04 1.41 1.39 1myoA18 ILE 113 H -0.03 0.08 -0.07 -0.55 8.25 7.68 1myoA18 ILE 113 HA -0.05 0.10 0.47 -0.75 4.18 3.94 1myoA18 ILE 113 HB -0.06 0.03 0.12 -0.04 1.89 1.94 1myoA18 ILE 113 HG12 -0.12 -0.03 0.06 -0.04 1.49 1.37 1myoA18 ILE 113 HG13 -0.06 -0.08 -0.01 -0.04 1.21 1.02 1myoA18 ILE 113 HG23 -0.11 0.01 -0.13 -0.04 0.93 0.67 1myoA18 ILE 113 HD13 -0.07 0.08 0.04 -0.04 0.88 0.89 1myoA18 LYS 114 H -0.03 0.30 -0.12 -0.55 8.42 8.02 1myoA18 LYS 114 HA -0.02 0.02 0.21 -0.75 4.32 3.76 1myoA18 LYS 114 HB2 -0.01 0.01 -0.09 -0.04 1.87 1.74 1myoA18 LYS 114 HB3 -0.01 0.03 0.00 -0.04 1.79 1.77 1myoA18 LYS 114 HG2 -0.02 -0.07 -0.01 -0.04 1.46 1.32 1myoA18 LYS 114 HG3 -0.01 0.05 -0.22 -0.04 1.46 1.24 1myoA18 LYS 114 HD2 -0.01 -0.02 -0.11 -0.04 1.69 1.51 1myoA18 LYS 114 HD3 -0.02 -0.12 -0.29 -0.04 1.68 1.21 1myoA18 LYS 114 HE2 -0.00 0.19 -0.02 -0.04 2.99 3.12 1myoA18 LYS 114 HE3 -0.00 -0.16 -0.44 -0.04 2.99 2.35 1myoA18 ALA 115 H -0.02 -0.03 -1.78 -0.55 8.40 6.01 1myoA18 ALA 115 HA -0.01 0.04 0.35 -0.75 4.34 3.96 1myoA18 ALA 115 HB3 -0.02 0.02 0.12 -0.04 1.41 1.49 1myoA18 LEU 116 H -0.03 0.46 -0.00 -0.55 8.37 8.25 1myoA18 LEU 116 HA -0.02 0.10 0.36 -0.75 4.35 4.04 1myoA18 LEU 116 HB2 -0.04 0.03 0.12 -0.04 1.64 1.71 1myoA18 LEU 116 HB3 -0.03 -0.00 0.07 -0.04 1.64 1.64 1myoA18 LEU 116 HG -0.03 -0.09 -0.04 -0.04 1.64 1.44 1myoA18 LEU 116 HD13 -0.03 0.01 0.02 -0.04 0.93 0.89 1myoA18 LEU 116 HD23 -0.02 0.03 -0.01 -0.04 0.89 0.86 1myoA18 LEU 117 H -0.02 0.33 -1.32 -0.55 8.37 6.82 1myoA18 LEU 117 HA -0.01 0.01 0.48 -0.75 4.35 4.07 1myoA18 LEU 117 HB2 -0.02 -0.13 0.11 -0.04 1.64 1.57 1myoA18 LEU 117 HB3 -0.01 0.04 0.01 -0.04 1.64 1.64 1myoA18 LEU 117 HG -0.01 -0.03 0.03 -0.04 1.64 1.60 1myoA18 LEU 117 HD13 -0.00 0.00 0.11 -0.04 0.93 0.99 1myoA18 LEU 117 HD23 -0.01 -0.04 -0.01 -0.04 0.89 0.80 1myoA18 GLN 118 H -0.01 0.44 -0.63 -0.55 8.47 7.71 1myoA18 GLN 118 HA -0.01 0.02 0.19 -0.75 4.36 3.81 1myoA18 GLN 118 HB2 -0.01 0.11 0.11 -0.04 2.15 2.31 1myoA18 GLN 118 HB3 -0.01 -0.08 0.05 -0.04 2.02 1.94 1myoA18 GLN 118 HG2 -0.01 -0.08 0.03 -0.04 2.40 2.30 1myoA18 GLN 118 HG3 -0.01 0.06 0.12 -0.04 2.39 2.51 1myoA18 GLN 118 HE21 -0.01 -0.04 0.01 -0.04 6.97 6.89 1myoA18 GLN 118 HE22 -0.01 -0.03 0.01 -0.04 7.69 7.62