============================================================================= 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 -1.199 -12.781 84.498 -99.200 -91.000 TRP 8 1.040 -4.366 -7.912 94.236 -99.200 -91.000 TRP6 8 1.020 -4.600 -5.547 94.551 -99.200 -91.000 TYR 21 0.840 -3.929 -16.377 85.102 -99.200 -91.000 HIS 40 0.900 8.201 -2.648 86.862 -99.200 -91.000 TYR 41 0.840 3.206 -4.776 86.713 -99.200 -91.000 PHE 53 1.000 5.834 -19.886 88.715 -99.200 -91.000 HIS 67 0.900 8.704 -3.822 77.999 -99.200 -91.000 HIS 68 0.900 15.903 1.460 74.108 -99.200 -91.000 TYR 77 0.840 16.366 1.984 88.930 -99.200 -91.000 HIS 80 0.900 11.253 -5.789 97.765 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2myoA1 MET 1 HA 0.03 -0.08 0.21 -0.75 4.52 3.93 2myoA1 MET 1 HB2 0.02 0.06 0.06 -0.04 2.15 2.25 2myoA1 MET 1 HB3 0.03 0.03 -0.06 -0.04 2.03 1.98 2myoA1 MET 1 HG2 0.01 -0.17 0.12 -0.04 2.63 2.55 2myoA1 MET 1 HG3 0.01 0.06 0.06 -0.04 2.56 2.65 2myoA1 MET 1 HE3 0.01 0.02 0.00 -0.04 2.10 2.09 2myoA1 CYS 2 H 0.03 0.15 0.12 -0.55 8.50 8.25 2myoA1 CYS 2 HA 0.06 -0.07 0.36 -0.75 4.58 4.18 2myoA1 CYS 2 HB2 0.11 0.40 -0.17 -0.04 2.97 3.27 2myoA1 CYS 2 HB3 0.17 -0.07 0.14 -0.04 2.97 3.17 2myoA1 ASP 3 H 0.06 0.08 -0.75 -0.55 8.40 7.24 2myoA1 ASP 3 HA 0.13 0.15 0.32 -0.75 4.63 4.48 2myoA1 ASP 3 HB2 0.04 -0.09 0.04 -0.04 2.71 2.66 2myoA1 ASP 3 HB3 0.04 0.01 -0.03 -0.04 2.70 2.69 2myoA1 LYS 4 H 0.05 0.05 -0.34 -0.55 8.42 7.61 2myoA1 LYS 4 HA 0.07 0.10 0.49 -0.75 4.32 4.23 2myoA1 LYS 4 HB2 -0.02 -0.03 0.06 -0.04 1.87 1.84 2myoA1 LYS 4 HB3 0.02 0.07 0.01 -0.04 1.79 1.85 2myoA1 LYS 4 HG2 0.03 0.06 -0.03 -0.04 1.46 1.47 2myoA1 LYS 4 HG3 0.01 -0.09 0.04 -0.04 1.46 1.38 2myoA1 LYS 4 HD2 -0.05 -0.00 0.01 -0.04 1.69 1.61 2myoA1 LYS 4 HD3 -0.04 0.04 -0.01 -0.04 1.68 1.64 2myoA1 LYS 4 HE2 0.00 0.03 -0.01 -0.04 2.99 2.97 2myoA1 LYS 4 HE3 -0.00 -0.02 0.01 -0.04 2.99 2.93 2myoA1 GLU 5 H 0.06 0.04 -0.12 -0.55 8.60 8.04 2myoA1 GLU 5 HA 0.12 0.03 0.28 -0.75 4.29 3.97 2myoA1 GLU 5 HB2 0.05 -0.07 0.13 -0.04 2.09 2.16 2myoA1 GLU 5 HB3 0.16 0.14 0.01 -0.04 1.99 2.26 2myoA1 GLU 5 HG2 0.16 0.01 0.01 -0.04 2.34 2.47 2myoA1 GLU 5 HG3 0.06 -0.01 0.04 -0.04 2.34 2.38 2myoA1 PHE 6 H 0.18 0.37 -0.74 -0.55 8.34 7.60 2myoA1 PHE 6 HA -0.19 0.06 0.48 -0.75 4.62 4.22 2myoA1 PHE 6 HB2 -0.38 0.07 0.03 -0.04 3.15 2.82 2myoA1 PHE 6 HB3 -0.17 0.09 0.13 -0.04 3.06 3.07 2myoA1 PHE 6 HD2 -0.40 0.03 0.02 -0.04 7.28 6.90 2myoA1 PHE 6 HE2 -0.14 -0.01 0.01 -0.04 7.38 7.20 2myoA1 PHE 6 HZ -0.08 -0.01 0.03 -0.04 7.32 7.22 2myoA1 MET 7 H -0.08 0.59 0.08 -0.55 8.47 8.51 2myoA1 MET 7 HA -0.61 -0.01 0.52 -0.75 4.52 3.66 2myoA1 MET 7 HB2 -0.62 -0.10 0.04 -0.04 2.15 1.43 2myoA1 MET 7 HB3 -0.30 0.16 0.15 -0.04 2.03 2.00 2myoA1 MET 7 HG2 -0.00 0.02 0.17 -0.04 2.63 2.78 2myoA1 MET 7 HG3 -0.16 -0.03 -0.41 -0.04 2.56 1.92 2myoA1 MET 7 HE3 -0.06 0.05 -0.13 -0.04 2.10 1.92 2myoA1 TRP 8 H 0.14 1.05 0.03 -0.55 7.97 8.64 2myoA1 TRP 8 HA -0.10 -0.01 0.30 -0.75 4.62 4.07 2myoA1 TRP 8 HB2 -0.05 -0.03 -0.06 -0.04 3.23 3.05 2myoA1 TRP 8 HB3 -0.03 0.04 -0.12 -0.04 3.23 3.09 2myoA1 TRP 8 HD1 -0.01 0.01 -0.10 -0.04 7.22 7.08 2myoA1 TRP 8 HE1 -0.01 0.03 0.02 -0.04 10.20 10.20 2myoA1 TRP 8 HE3 -0.04 -0.02 -0.03 -0.04 7.59 7.45 2myoA1 TRP 8 HZ2 -0.01 0.03 -0.00 -0.04 7.44 7.42 2myoA1 TRP 8 HZ3 -0.02 0.01 -0.02 -0.04 7.13 7.06 2myoA1 TRP 8 HH2 -0.01 0.03 -0.01 -0.04 7.19 7.15 2myoA1 ALA 9 H 0.00 0.25 -1.28 -0.55 8.40 6.83 2myoA1 ALA 9 HA 0.06 0.01 0.53 -0.75 4.34 4.19 2myoA1 ALA 9 HB3 0.07 0.09 0.05 -0.04 1.41 1.58 2myoA1 LEU 10 H -0.18 0.35 0.01 -0.55 8.37 7.99 2myoA1 LEU 10 HA -0.06 -0.02 0.27 -0.75 4.35 3.79 2myoA1 LEU 10 HB2 -0.19 0.09 -0.02 -0.04 1.64 1.48 2myoA1 LEU 10 HB3 -0.04 -0.16 -0.13 -0.04 1.64 1.28 2myoA1 LEU 10 HG -0.08 -0.03 0.01 -0.04 1.64 1.50 2myoA1 LEU 10 HD13 -0.54 0.04 0.11 -0.04 0.93 0.49 2myoA1 LEU 10 HD23 -0.02 -0.10 0.03 -0.04 0.89 0.76 2myoA1 LYS 11 H -0.23 0.10 -1.10 -0.55 8.42 6.64 2myoA1 LYS 11 HA -0.20 0.23 0.64 -0.75 4.32 4.23 2myoA1 LYS 11 HB2 -0.36 -0.05 -0.06 -0.04 1.87 1.36 2myoA1 LYS 11 HB3 -0.69 0.02 0.09 -0.04 1.79 1.17 2myoA1 LYS 11 HG2 -0.64 0.02 -0.29 -0.04 1.46 0.52 2myoA1 LYS 11 HG3 -0.34 0.04 -0.04 -0.04 1.46 1.08 2myoA1 LYS 11 HD2 -0.38 -0.02 -0.05 -0.04 1.69 1.20 2myoA1 LYS 11 HD3 -1.05 -0.05 -0.04 -0.04 1.68 0.51 2myoA1 LYS 11 HE2 -0.60 -0.02 -0.03 -0.04 2.99 2.30 2myoA1 LYS 11 HE3 -1.03 0.00 -0.04 -0.04 2.99 1.88 2myoA1 ASN 12 H -0.45 0.42 0.10 -0.55 8.53 8.06 2myoA1 ASN 12 HA -0.18 0.14 0.53 -0.75 4.76 4.50 2myoA1 ASN 12 HB2 -0.37 0.02 0.17 -0.04 2.88 2.65 2myoA1 ASN 12 HB3 -0.04 -0.06 0.10 -0.04 2.79 2.76 2myoA1 ASN 12 HD21 -0.14 0.00 0.03 -0.04 7.03 6.88 2myoA1 ASN 12 HD22 0.01 -0.00 0.04 -0.04 7.74 7.75 2myoA1 GLY 13 H -0.11 0.23 -0.87 -0.55 8.43 7.14 2myoA1 GLY 13 HA2 -0.03 -0.04 0.18 -0.51 4.01 3.61 2myoA1 GLY 13 HA3 -0.03 0.11 0.43 -0.51 4.01 4.01 2myoA1 ASP 14 H -0.02 0.29 -0.21 -0.55 8.40 7.91 2myoA1 ASP 14 HA 0.02 0.15 0.42 -0.75 4.63 4.47 2myoA1 ASP 14 HB2 0.08 -0.10 0.24 -0.04 2.71 2.89 2myoA1 ASP 14 HB3 0.08 0.02 0.16 -0.04 2.70 2.91 2myoA1 LEU 15 H -0.02 1.18 -0.39 -0.55 8.37 8.59 2myoA1 LEU 15 HA -0.05 -0.04 0.20 -0.75 4.35 3.70 2myoA1 LEU 15 HB2 -0.05 0.04 0.04 -0.04 1.64 1.63 2myoA1 LEU 15 HB3 -0.08 0.05 0.02 -0.04 1.64 1.58 2myoA1 LEU 15 HG -0.12 0.06 -0.11 -0.04 1.64 1.42 2myoA1 LEU 15 HD13 -0.33 0.01 -0.18 -0.04 0.93 0.39 2myoA1 LEU 15 HD23 -0.34 -0.04 0.04 -0.04 0.89 0.51 2myoA1 ASP 16 H -0.02 0.07 -0.73 -0.55 8.40 7.16 2myoA1 ASP 16 HA -0.07 0.09 0.37 -0.75 4.63 4.28 2myoA1 ASP 16 HB2 0.01 -0.02 0.00 -0.04 2.71 2.67 2myoA1 ASP 16 HB3 -0.00 0.05 0.01 -0.04 2.70 2.71 2myoA1 GLU 17 H 0.05 0.67 -0.03 -0.55 8.60 8.75 2myoA1 GLU 17 HA 0.12 0.11 0.55 -0.75 4.29 4.32 2myoA1 GLU 17 HB2 0.13 0.06 0.21 -0.04 2.09 2.45 2myoA1 GLU 17 HB3 0.24 0.06 0.00 -0.04 1.99 2.25 2myoA1 GLU 17 HG2 0.15 0.01 0.03 -0.04 2.34 2.48 2myoA1 GLU 17 HG3 0.09 -0.04 -0.01 -0.04 2.34 2.35 2myoA1 VAL 18 H 0.12 0.29 -0.09 -0.55 8.24 8.00 2myoA1 VAL 18 HA 0.44 0.07 0.48 -0.75 4.13 4.36 2myoA1 VAL 18 HB 0.33 -0.01 0.01 -0.04 2.12 2.41 2myoA1 VAL 18 HG13 0.11 -0.00 -0.01 -0.04 0.97 1.03 2myoA1 VAL 18 HG23 0.06 0.07 -0.06 -0.04 0.95 0.98 2myoA1 LYS 19 H 0.01 0.38 -0.46 -0.55 8.42 7.79 2myoA1 LYS 19 HA 0.16 -0.02 0.33 -0.75 4.32 4.05 2myoA1 LYS 19 HB2 -0.44 0.06 0.08 -0.04 1.87 1.53 2myoA1 LYS 19 HB3 -0.08 0.14 0.06 -0.04 1.79 1.86 2myoA1 LYS 19 HG2 0.00 0.03 -0.16 -0.04 1.46 1.29 2myoA1 LYS 19 HG3 0.05 -0.04 0.03 -0.04 1.46 1.46 2myoA1 LYS 19 HD2 -0.13 -0.01 -0.04 -0.04 1.69 1.47 2myoA1 LYS 19 HD3 -0.03 0.01 -0.04 -0.04 1.68 1.57 2myoA1 LYS 19 HE2 -0.42 -0.02 -0.04 -0.04 2.99 2.47 2myoA1 LYS 19 HE3 -0.54 -0.01 -0.06 -0.04 2.99 2.33 2myoA1 ASP 20 H 0.12 0.27 -0.60 -0.55 8.40 7.64 2myoA1 ASP 20 HA 0.01 0.08 0.42 -0.75 4.63 4.38 2myoA1 ASP 20 HB2 0.01 0.07 0.15 -0.04 2.71 2.90 2myoA1 ASP 20 HB3 -0.07 0.04 0.11 -0.04 2.70 2.75 2myoA1 TYR 21 H 0.35 0.27 -0.10 -0.55 8.29 8.25 2myoA1 TYR 21 HA -0.05 0.07 0.40 -0.75 4.56 4.22 2myoA1 TYR 21 HB2 0.04 0.03 0.19 -0.04 3.06 3.28 2myoA1 TYR 21 HB3 -0.20 -0.00 0.01 -0.04 2.98 2.74 2myoA1 TYR 21 HD2 -0.15 0.11 0.08 -0.04 7.15 7.14 2myoA1 TYR 21 HE2 -0.07 0.02 -0.06 -0.04 6.85 6.71 2myoA1 VAL 22 H 0.30 0.46 -0.09 -0.55 8.24 8.36 2myoA1 VAL 22 HA 0.10 -0.05 0.34 -0.75 4.13 3.76 2myoA1 VAL 22 HB 0.32 0.13 0.07 -0.04 2.12 2.59 2myoA1 VAL 22 HG13 0.08 0.02 -0.21 -0.04 0.97 0.82 2myoA1 VAL 22 HG23 0.00 -0.06 -0.02 -0.04 0.95 0.83 2myoA1 ALA 23 H 0.13 0.24 -0.79 -0.55 8.40 7.44 2myoA1 ALA 23 HA 0.09 -0.04 0.30 -0.75 4.34 3.94 2myoA1 ALA 23 HB3 0.04 -0.00 0.12 -0.04 1.41 1.53 2myoA1 LYS 24 H 0.04 0.32 -0.83 -0.55 8.42 7.40 2myoA1 LYS 24 HA -0.01 -0.01 0.37 -0.75 4.32 3.92 2myoA1 LYS 24 HB2 0.02 -0.00 0.16 -0.04 1.87 2.01 2myoA1 LYS 24 HB3 -0.00 -0.05 0.03 -0.04 1.79 1.73 2myoA1 LYS 24 HG2 -0.05 0.07 0.09 -0.04 1.46 1.53 2myoA1 LYS 24 HG3 -0.05 -0.07 0.11 -0.04 1.46 1.42 2myoA1 LYS 24 HD2 -0.04 -0.05 0.01 -0.04 1.69 1.56 2myoA1 LYS 24 HD3 -0.03 0.01 0.01 -0.04 1.68 1.63 2myoA1 LYS 24 HE2 -0.06 0.00 -0.03 -0.04 2.99 2.86 2myoA1 LYS 24 HE3 -0.13 0.01 -0.02 -0.04 2.99 2.80 2myoA1 GLY 25 H 0.02 0.08 -0.17 -0.55 8.43 7.82 2myoA1 GLY 25 HA2 0.01 0.11 0.47 -0.51 4.01 4.09 2myoA1 GLY 25 HA3 0.01 0.00 0.31 -0.51 4.01 3.81 2myoA1 GLU 26 H 0.01 0.27 0.01 -0.55 8.60 8.34 2myoA1 GLU 26 HA -0.01 -0.08 0.38 -0.75 4.29 3.83 2myoA1 GLU 26 HB2 -0.01 -0.06 0.02 -0.04 2.09 2.01 2myoA1 GLU 26 HB3 -0.01 0.05 0.02 -0.04 1.99 2.01 2myoA1 GLU 26 HG2 0.00 -0.09 -0.54 -0.04 2.34 1.67 2myoA1 GLU 26 HG3 0.00 0.24 -0.11 -0.04 2.34 2.43 2myoA1 ASP 27 H 0.02 0.08 -0.04 -0.55 8.40 7.91 2myoA1 ASP 27 HA 0.02 0.23 0.72 -0.75 4.63 4.84 2myoA1 ASP 27 HB2 0.04 -0.03 -0.07 -0.04 2.71 2.62 2myoA1 ASP 27 HB3 0.04 -0.07 0.15 -0.04 2.70 2.77 2myoA1 VAL 28 H 0.01 0.22 -0.10 -0.55 8.24 7.83 2myoA1 VAL 28 HA 0.07 0.17 0.87 -0.75 4.13 4.50 2myoA1 VAL 28 HB 0.01 0.02 0.23 -0.04 2.12 2.34 2myoA1 VAL 28 HG13 -0.04 0.03 0.06 -0.04 0.97 0.98 2myoA1 VAL 28 HG23 -0.02 0.02 0.19 -0.04 0.95 1.10 2myoA1 ASN 29 H 0.07 0.22 -0.23 -0.55 8.53 8.04 2myoA1 ASN 29 HA 0.06 0.02 0.36 -0.75 4.76 4.44 2myoA1 ASN 29 HB2 0.02 0.02 0.15 -0.04 2.88 3.03 2myoA1 ASN 29 HB3 0.02 0.08 0.09 -0.04 2.79 2.94 2myoA1 ASN 29 HD21 0.02 0.09 -0.14 -0.04 7.03 6.95 2myoA1 ASN 29 HD22 0.02 0.02 -0.12 -0.04 7.74 7.62 2myoA1 ARG 30 H 0.09 0.05 0.12 -0.55 8.46 8.18 2myoA1 ARG 30 HA 0.06 0.21 0.82 -0.75 4.34 4.67 2myoA1 ARG 30 HB2 0.11 0.04 -0.13 -0.04 1.90 1.88 2myoA1 ARG 30 HB3 0.06 0.08 0.02 -0.04 1.80 1.92 2myoA1 ARG 30 HG2 0.05 0.06 -0.11 -0.04 1.67 1.62 2myoA1 ARG 30 HG3 0.09 -0.27 0.07 -0.04 1.67 1.52 2myoA1 ARG 30 HD2 0.04 0.16 0.08 -0.04 3.22 3.45 2myoA1 ARG 30 HD3 0.07 -0.03 -0.00 -0.04 3.22 3.21 2myoA1 THR 31 H 0.07 0.18 0.05 -0.55 8.28 8.03 2myoA1 THR 31 HA 0.11 0.15 0.32 -0.75 4.39 4.21 2myoA1 THR 31 HB 0.07 0.09 0.00 -0.04 4.32 4.44 2myoA1 THR 31 HG23 0.10 -0.01 -0.45 -0.04 1.22 0.81 2myoA1 LEU 32 H 0.11 0.29 0.20 -0.55 8.37 8.42 2myoA1 LEU 32 HA 0.10 0.08 0.23 -0.75 4.35 4.02 2myoA1 LEU 32 HB2 0.05 -0.02 -0.13 -0.04 1.64 1.50 2myoA1 LEU 32 HB3 0.11 -0.30 -0.05 -0.04 1.64 1.36 2myoA1 LEU 32 HG -0.24 0.11 -0.09 -0.04 1.64 1.38 2myoA1 LEU 32 HD13 -0.41 -0.01 -0.08 -0.04 0.93 0.39 2myoA1 LEU 32 HD23 -0.32 -0.01 -0.15 -0.04 0.89 0.37 2myoA1 GLU 33 H 0.07 -0.08 -0.05 -0.55 8.60 7.99 2myoA1 GLU 33 HA 0.01 0.16 0.49 -0.75 4.29 4.20 2myoA1 GLU 33 HB2 0.03 0.03 0.06 -0.04 2.09 2.18 2myoA1 GLU 33 HB3 0.09 -0.24 0.17 -0.04 1.99 1.98 2myoA1 GLU 33 HG2 0.05 -0.02 -0.18 -0.04 2.34 2.15 2myoA1 GLU 33 HG3 0.03 0.08 -0.09 -0.04 2.34 2.32 2myoA1 GLY 34 H 0.06 -0.36 0.10 -0.55 8.43 7.68 2myoA1 GLY 34 HA2 0.05 0.26 0.50 -0.51 4.01 4.31 2myoA1 GLY 34 HA3 0.04 0.06 0.25 -0.51 4.01 3.85 2myoA1 GLY 35 H 0.06 -0.46 0.17 -0.55 8.43 7.66 2myoA1 GLY 35 HA2 0.14 0.17 0.45 -0.51 4.01 4.26 2myoA1 GLY 35 HA3 0.08 0.10 0.32 -0.51 4.01 4.00 2myoA1 ARG 36 H 0.07 -0.21 0.13 -0.55 8.46 7.89 2myoA1 ARG 36 HA -0.42 0.32 0.90 -0.75 4.34 4.39 2myoA1 ARG 36 HB2 0.22 -0.09 0.06 -0.04 1.90 2.05 2myoA1 ARG 36 HB3 -0.03 0.03 0.19 -0.04 1.80 1.95 2myoA1 ARG 36 HG2 -0.03 -0.01 -0.43 -0.04 1.67 1.16 2myoA1 ARG 36 HG3 0.13 -0.09 0.01 -0.04 1.67 1.68 2myoA1 ARG 36 HD2 0.08 0.00 -0.01 -0.04 3.22 3.24 2myoA1 ARG 36 HD3 -0.10 0.07 -0.02 -0.04 3.22 3.13 2myoA1 LYS 37 H 0.04 0.17 0.24 -0.55 8.42 8.31 2myoA1 LYS 37 HA 0.13 0.33 0.91 -0.75 4.32 4.94 2myoA1 LYS 37 HB2 0.10 -0.05 -0.04 -0.04 1.87 1.85 2myoA1 LYS 37 HB3 0.15 0.15 -0.03 -0.04 1.79 2.02 2myoA1 LYS 37 HG2 0.20 0.15 -0.04 -0.04 1.46 1.73 2myoA1 LYS 37 HG3 0.13 -0.05 -0.16 -0.04 1.46 1.34 2myoA1 LYS 37 HD2 0.05 -0.23 0.25 -0.04 1.69 1.72 2myoA1 LYS 37 HD3 0.07 -0.02 -0.04 -0.04 1.68 1.65 2myoA1 LYS 37 HE2 -0.18 0.03 0.04 -0.04 2.99 2.84 2myoA1 LYS 37 HE3 -0.04 -0.01 -0.06 -0.04 2.99 2.84 2myoA1 PRO 38 HA 0.04 0.06 0.39 -0.51 4.44 4.42 2myoA1 PRO 38 HB2 0.06 0.05 0.18 -0.04 2.28 2.54 2myoA1 PRO 38 HB3 -0.05 0.08 0.15 -0.04 2.02 2.17 2myoA1 PRO 38 HG2 0.10 0.03 0.02 -0.04 2.03 2.14 2myoA1 PRO 38 HG3 0.17 0.13 0.13 -0.04 2.03 2.41 2myoA1 PRO 38 HD2 0.10 0.13 0.11 -0.04 3.68 3.97 2myoA1 PRO 38 HD3 0.11 0.37 0.26 -0.04 3.65 4.35 2myoA1 LEU 39 H 0.11 0.23 -0.96 -0.55 8.37 7.19 2myoA1 LEU 39 HA 0.05 0.22 0.82 -0.75 4.35 4.69 2myoA1 LEU 39 HB2 0.05 0.06 -0.25 -0.04 1.64 1.46 2myoA1 LEU 39 HB3 0.05 0.04 -0.12 -0.04 1.64 1.57 2myoA1 LEU 39 HG 0.03 -0.04 -0.10 -0.04 1.64 1.49 2myoA1 LEU 39 HD13 0.03 -0.01 -0.00 -0.04 0.93 0.91 2myoA1 LEU 39 HD23 0.02 0.03 -0.24 -0.04 0.89 0.67 2myoA1 HIS 40 H 0.10 0.29 0.20 -0.55 8.41 8.45 2myoA1 HIS 40 HA -0.13 0.14 0.57 -0.75 4.63 4.46 2myoA1 HIS 40 HB2 -0.21 0.02 0.14 -0.04 3.26 3.18 2myoA1 HIS 40 HB3 -0.52 -0.02 0.21 -0.04 3.20 2.83 2myoA1 HIS 40 HD2 -0.53 -0.04 -0.03 -0.04 6.97 6.32 2myoA1 HIS 40 HE1 -0.12 0.11 -0.01 -0.04 7.75 7.68 2myoA1 TYR 41 H -0.05 0.09 -0.02 -0.55 8.29 7.75 2myoA1 TYR 41 HA -0.36 0.16 0.34 -0.75 4.56 3.94 2myoA1 TYR 41 HB2 -0.18 -0.05 -0.10 -0.04 3.06 2.69 2myoA1 TYR 41 HB3 -0.22 0.13 -0.17 -0.04 2.98 2.67 2myoA1 TYR 41 HD2 -0.16 0.02 0.00 -0.04 7.15 6.97 2myoA1 TYR 41 HE2 -0.07 -0.02 -0.04 -0.04 6.85 6.69 2myoA1 ALA 42 H 0.04 -0.06 -0.55 -0.55 8.40 7.29 2myoA1 ALA 42 HA -0.03 0.30 0.31 -0.75 4.34 4.17 2myoA1 ALA 42 HB3 0.03 -0.03 -0.11 -0.04 1.41 1.26 2myoA1 ALA 43 H -0.02 0.38 -0.37 -0.55 8.40 7.84 2myoA1 ALA 43 HA -0.02 -0.07 0.35 -0.75 4.34 3.85 2myoA1 ALA 43 HB3 0.01 -0.00 0.06 -0.04 1.41 1.44 2myoA1 ASP 44 H -0.11 0.52 -0.14 -0.55 8.40 8.11 2myoA1 ASP 44 HA -0.14 0.01 0.27 -0.75 4.63 4.01 2myoA1 ASP 44 HB2 -0.29 0.02 0.10 -0.04 2.71 2.49 2myoA1 ASP 44 HB3 -0.32 -0.00 0.02 -0.04 2.70 2.35 2myoA1 CYS 45 H -0.18 0.34 -0.69 -0.55 8.50 7.42 2myoA1 CYS 45 HA -0.33 -0.00 0.57 -0.75 4.58 4.06 2myoA1 CYS 45 HB2 -0.16 0.02 0.19 -0.04 2.97 2.98 2myoA1 CYS 45 HB3 -0.14 -0.03 0.22 -0.04 2.97 2.98 2myoA1 GLY 46 H -0.10 0.24 0.09 -0.55 8.43 8.11 2myoA1 GLY 46 HA2 -0.05 0.34 0.93 -0.51 4.01 4.73 2myoA1 GLY 46 HA3 -0.02 -0.14 0.54 -0.51 4.01 3.88 2myoA1 GLN 47 H 0.02 0.32 -0.27 -0.55 8.47 7.99 2myoA1 GLN 47 HA 0.07 0.11 0.31 -0.75 4.36 4.11 2myoA1 GLN 47 HB2 0.01 -0.00 -0.22 -0.04 2.15 1.89 2myoA1 GLN 47 HB3 0.02 0.04 0.22 -0.04 2.02 2.25 2myoA1 GLN 47 HG2 -0.00 0.06 -0.04 -0.04 2.40 2.37 2myoA1 GLN 47 HG3 0.01 0.03 0.04 -0.04 2.39 2.43 2myoA1 GLN 47 HE21 0.03 0.11 -0.04 -0.04 6.97 7.03 2myoA1 GLN 47 HE22 0.06 -0.01 0.04 -0.04 7.69 7.75 2myoA1 LEU 48 H 0.05 -0.04 -1.07 -0.55 8.37 6.77 2myoA1 LEU 48 HA 0.05 -0.07 0.21 -0.75 4.35 3.79 2myoA1 LEU 48 HB2 0.05 0.32 -0.16 -0.04 1.64 1.81 2myoA1 LEU 48 HB3 0.04 0.02 0.00 -0.04 1.64 1.67 2myoA1 LEU 48 HG 0.08 -0.14 -0.20 -0.04 1.64 1.34 2myoA1 LEU 48 HD13 0.20 -0.05 -0.04 -0.04 0.93 1.01 2myoA1 LEU 48 HD23 0.07 0.01 -0.18 -0.04 0.89 0.75 2myoA1 GLU 49 H 0.03 0.28 -0.88 -0.55 8.60 7.48 2myoA1 GLU 49 HA 0.04 0.19 0.78 -0.75 4.29 4.55 2myoA1 GLU 49 HB2 0.02 -0.04 -0.02 -0.04 2.09 2.00 2myoA1 GLU 49 HB3 0.02 0.07 0.05 -0.04 1.99 2.08 2myoA1 GLU 49 HG2 0.02 0.21 0.06 -0.04 2.34 2.59 2myoA1 GLU 49 HG3 0.01 -0.09 0.08 -0.04 2.34 2.30 2myoA1 ILE 50 H 0.03 0.53 0.13 -0.55 8.25 8.39 2myoA1 ILE 50 HA 0.11 0.07 0.42 -0.75 4.18 4.02 2myoA1 ILE 50 HB 0.03 -0.02 0.14 -0.04 1.89 2.00 2myoA1 ILE 50 HG12 0.01 -0.02 0.01 -0.04 1.49 1.44 2myoA1 ILE 50 HG13 -0.00 0.09 0.07 -0.04 1.21 1.33 2myoA1 ILE 50 HG23 0.08 -0.01 -0.07 -0.04 0.93 0.89 2myoA1 ILE 50 HD13 -0.01 -0.02 -0.24 -0.04 0.88 0.57 2myoA1 LEU 51 H 0.05 0.12 -0.35 -0.55 8.37 7.65 2myoA1 LEU 51 HA 0.06 0.04 0.28 -0.75 4.35 3.98 2myoA1 LEU 51 HB2 0.03 0.09 -0.21 -0.04 1.64 1.51 2myoA1 LEU 51 HB3 0.03 -0.03 -0.14 -0.04 1.64 1.45 2myoA1 LEU 51 HG 0.02 -0.01 -0.11 -0.04 1.64 1.50 2myoA1 LEU 51 HD13 0.02 -0.03 -0.21 -0.04 0.93 0.68 2myoA1 LEU 51 HD23 0.04 0.02 -0.24 -0.04 0.89 0.67 2myoA1 GLU 52 H 0.06 0.18 -0.36 -0.55 8.60 7.94 2myoA1 GLU 52 HA 0.04 0.04 0.24 -0.75 4.29 3.86 2myoA1 GLU 52 HB2 0.09 0.08 -0.05 -0.04 2.09 2.17 2myoA1 GLU 52 HB3 0.05 0.04 0.03 -0.04 1.99 2.07 2myoA1 GLU 52 HG2 0.04 -0.03 -0.03 -0.04 2.34 2.28 2myoA1 GLU 52 HG3 0.05 0.02 0.04 -0.04 2.34 2.41 2myoA1 PHE 53 H 0.20 0.21 -0.69 -0.55 8.34 7.51 2myoA1 PHE 53 HA 0.03 0.08 0.36 -0.75 4.62 4.34 2myoA1 PHE 53 HB2 0.03 0.07 0.10 -0.04 3.15 3.31 2myoA1 PHE 53 HB3 0.03 0.08 0.25 -0.04 3.06 3.38 2myoA1 PHE 53 HD2 0.04 -0.02 -0.02 -0.04 7.28 7.25 2myoA1 PHE 53 HE2 0.06 0.04 -0.17 -0.04 7.38 7.27 2myoA1 PHE 53 HZ 0.06 0.06 -0.07 -0.04 7.32 7.33 2myoA1 LEU 54 H 0.18 0.27 0.09 -0.55 8.37 8.36 2myoA1 LEU 54 HA -0.55 0.01 0.31 -0.75 4.35 3.37 2myoA1 LEU 54 HB2 -0.01 -0.07 0.13 -0.04 1.64 1.65 2myoA1 LEU 54 HB3 0.14 -0.00 0.14 -0.04 1.64 1.87 2myoA1 LEU 54 HG 0.08 0.09 0.02 -0.04 1.64 1.80 2myoA1 LEU 54 HD13 0.04 -0.10 -0.12 -0.04 0.93 0.71 2myoA1 LEU 54 HD23 0.03 -0.06 -0.26 -0.04 0.89 0.56 2myoA1 LEU 55 H -0.05 0.21 -1.36 -0.55 8.37 6.62 2myoA1 LEU 55 HA -0.03 -0.12 0.52 -0.75 4.35 3.97 2myoA1 LEU 55 HB2 0.01 0.12 -0.09 -0.04 1.64 1.64 2myoA1 LEU 55 HB3 -0.00 0.12 -0.06 -0.04 1.64 1.66 2myoA1 LEU 55 HG -0.00 -0.23 -0.09 -0.04 1.64 1.29 2myoA1 LEU 55 HD13 0.01 -0.01 -0.17 -0.04 0.93 0.71 2myoA1 LEU 55 HD23 -0.01 0.03 -0.22 -0.04 0.89 0.65 2myoA1 LEU 56 H -0.06 0.57 0.10 -0.55 8.37 8.42 2myoA1 LEU 56 HA -0.03 0.03 0.38 -0.75 4.35 3.98 2myoA1 LEU 56 HB2 -0.01 -0.05 0.12 -0.04 1.64 1.66 2myoA1 LEU 56 HB3 -0.00 0.06 0.21 -0.04 1.64 1.87 2myoA1 LEU 56 HG -0.17 0.01 0.09 -0.04 1.64 1.53 2myoA1 LEU 56 HD13 -0.03 -0.02 -0.23 -0.04 0.93 0.61 2myoA1 LEU 56 HD23 0.07 0.00 0.05 -0.04 0.89 0.97 2myoA1 LYS 57 H -0.18 0.10 -0.60 -0.55 8.42 7.20 2myoA1 LYS 57 HA -0.08 0.07 0.41 -0.75 4.32 3.97 2myoA1 LYS 57 HB2 -0.27 0.02 0.03 -0.04 1.87 1.61 2myoA1 LYS 57 HB3 -0.11 -0.22 0.14 -0.04 1.79 1.56 2myoA1 LYS 57 HG2 -0.11 -0.11 0.01 -0.04 1.46 1.21 2myoA1 LYS 57 HG3 -0.07 0.06 0.02 -0.04 1.46 1.42 2myoA1 LYS 57 HD2 -0.17 0.04 -0.11 -0.04 1.69 1.41 2myoA1 LYS 57 HD3 -0.43 -0.05 -0.10 -0.04 1.68 1.07 2myoA1 LYS 57 HE2 -0.02 -0.00 -0.04 -0.04 2.99 2.88 2myoA1 LYS 57 HE3 -0.01 0.03 -0.06 -0.04 2.99 2.91 2myoA1 GLY 58 H -0.07 0.00 -0.01 -0.55 8.43 7.81 2myoA1 GLY 58 HA2 -0.02 0.16 0.54 -0.51 4.01 4.18 2myoA1 GLY 58 HA3 -0.02 -0.16 0.40 -0.51 4.01 3.72 2myoA1 ALA 59 H -0.01 0.05 0.12 -0.55 8.40 8.01 2myoA1 ALA 59 HA -0.01 0.18 0.38 -0.75 4.34 4.14 2myoA1 ALA 59 HB3 -0.01 0.04 0.07 -0.04 1.41 1.47 2myoA1 ASP 60 H 0.00 0.30 0.18 -0.55 8.40 8.33 2myoA1 ASP 60 HA 0.01 0.08 0.54 -0.75 4.63 4.51 2myoA1 ASP 60 HB2 0.03 0.20 0.15 -0.04 2.71 3.05 2myoA1 ASP 60 HB3 0.03 -0.02 -0.03 -0.04 2.70 2.64 2myoA1 ILE 61 H 0.00 0.00 -1.26 -0.55 8.25 6.45 2myoA1 ILE 61 HA 0.01 -0.03 0.24 -0.75 4.18 3.65 2myoA1 ILE 61 HB 0.00 0.03 -0.02 -0.04 1.89 1.86 2myoA1 ILE 61 HG12 0.00 -0.03 0.04 -0.04 1.49 1.46 2myoA1 ILE 61 HG13 0.00 -0.06 -0.03 -0.04 1.21 1.08 2myoA1 ILE 61 HG23 -0.00 0.05 -0.17 -0.04 0.93 0.77 2myoA1 ILE 61 HD13 -0.00 -0.01 -0.12 -0.04 0.88 0.71 2myoA1 ASN 62 H 0.00 -0.09 -0.82 -0.55 8.53 7.08 2myoA1 ASN 62 HA -0.00 0.07 0.53 -0.75 4.76 4.60 2myoA1 ASN 62 HB2 -0.01 0.05 -0.04 -0.04 2.88 2.83 2myoA1 ASN 62 HB3 -0.01 0.00 -0.26 -0.04 2.79 2.49 2myoA1 ASN 62 HD21 -0.01 0.02 -0.07 -0.04 7.03 6.93 2myoA1 ASN 62 HD22 -0.01 -0.00 -0.10 -0.04 7.74 7.58 2myoA1 ALA 63 H -0.00 -0.06 0.07 -0.55 8.40 7.86 2myoA1 ALA 63 HA -0.03 0.04 0.30 -0.75 4.34 3.90 2myoA1 ALA 63 HB3 -0.00 -0.01 0.08 -0.04 1.41 1.44 2myoA1 PRO 64 HA -0.19 -0.18 0.31 -0.51 4.44 3.87 2myoA1 PRO 64 HB2 0.00 0.08 -0.17 -0.04 2.28 2.16 2myoA1 PRO 64 HB3 0.13 -0.04 0.04 -0.04 2.02 2.10 2myoA1 PRO 64 HG2 0.03 -0.00 -0.13 -0.04 2.03 1.88 2myoA1 PRO 64 HG3 0.09 -0.09 0.01 -0.04 2.03 2.01 2myoA1 PRO 64 HD2 0.01 -0.07 -0.55 -0.04 3.68 3.02 2myoA1 PRO 64 HD3 0.04 -0.02 0.05 -0.04 3.65 3.68 2myoA1 ASP 65 H -0.33 -0.16 0.23 -0.55 8.40 7.60 2myoA1 ASP 65 HA -0.15 0.30 0.92 -0.75 4.63 4.94 2myoA1 ASP 65 HB2 -0.13 -0.11 0.15 -0.04 2.71 2.57 2myoA1 ASP 65 HB3 -0.10 -0.00 0.03 -0.04 2.70 2.58 2myoA1 LYS 66 H -0.30 0.02 0.23 -0.55 8.42 7.81 2myoA1 LYS 66 HA 0.00 0.21 0.63 -0.75 4.32 4.41 2myoA1 LYS 66 HB2 -0.04 0.04 0.12 -0.04 1.87 1.94 2myoA1 LYS 66 HB3 -0.15 -0.04 0.13 -0.04 1.79 1.69 2myoA1 LYS 66 HG2 0.06 0.01 0.04 -0.04 1.46 1.53 2myoA1 LYS 66 HG3 0.15 0.02 -0.13 -0.04 1.46 1.46 2myoA1 LYS 66 HD2 0.09 0.03 0.21 -0.04 1.69 1.98 2myoA1 LYS 66 HD3 0.04 0.01 0.09 -0.04 1.68 1.77 2myoA1 LYS 66 HE2 0.06 -0.01 0.03 -0.04 2.99 3.03 2myoA1 LYS 66 HE3 0.05 0.01 0.04 -0.04 2.99 3.06 2myoA1 HIS 67 H -0.33 -0.09 -0.12 -0.55 8.41 7.32 2myoA1 HIS 67 HA 0.01 0.17 0.48 -0.75 4.63 4.53 2myoA1 HIS 67 HB2 -0.02 0.06 -0.00 -0.04 3.26 3.26 2myoA1 HIS 67 HB3 -0.04 0.03 0.10 -0.04 3.20 3.25 2myoA1 HIS 67 HD2 0.01 0.06 -0.21 -0.04 6.97 6.78 2myoA1 HIS 67 HE1 0.02 -0.03 -0.31 -0.04 7.75 7.39 2myoA1 HIS 68 H 0.03 0.10 -0.96 -0.55 8.41 7.03 2myoA1 HIS 68 HA -0.00 0.10 0.17 -0.75 4.63 4.14 2myoA1 HIS 68 HB2 0.01 -0.00 -0.41 -0.04 3.26 2.82 2myoA1 HIS 68 HB3 0.00 -0.01 0.10 -0.04 3.20 3.25 2myoA1 HIS 68 HD2 -0.00 0.01 0.02 -0.04 6.97 6.95 2myoA1 HIS 68 HE1 -0.00 -0.02 0.02 -0.04 7.75 7.70 2myoA1 ILE 69 H 0.07 -0.10 -1.08 -0.55 8.25 6.59 2myoA1 ILE 69 HA 0.04 0.07 0.36 -0.75 4.18 3.89 2myoA1 ILE 69 HB 0.05 0.27 -0.37 -0.04 1.89 1.79 2myoA1 ILE 69 HG12 0.05 0.20 0.15 -0.04 1.49 1.86 2myoA1 ILE 69 HG13 0.03 -0.06 -0.02 -0.04 1.21 1.12 2myoA1 ILE 69 HG23 -0.02 -0.03 -0.27 -0.04 0.93 0.58 2myoA1 ILE 69 HD13 0.06 -0.02 0.04 -0.04 0.88 0.91 2myoA1 THR 70 H 0.02 0.06 0.00 -0.55 8.28 7.82 2myoA1 THR 70 HA 0.02 0.26 0.67 -0.75 4.39 4.59 2myoA1 THR 70 HB 0.01 0.17 -0.03 -0.04 4.32 4.43 2myoA1 THR 70 HG23 0.01 -0.04 0.00 -0.04 1.22 1.16 2myoA1 PRO 71 HA -0.00 0.08 0.32 -0.51 4.44 4.33 2myoA1 PRO 71 HB2 0.02 0.04 -0.15 -0.04 2.28 2.15 2myoA1 PRO 71 HB3 0.03 -0.03 -0.12 -0.04 2.02 1.86 2myoA1 PRO 71 HG2 0.02 0.05 -0.09 -0.04 2.03 1.97 2myoA1 PRO 71 HG3 0.03 0.00 -0.08 -0.04 2.03 1.94 2myoA1 PRO 71 HD2 0.02 0.23 0.09 -0.04 3.68 3.98 2myoA1 PRO 71 HD3 0.03 0.23 0.12 -0.04 3.65 3.99 2myoA1 LEU 72 H 0.01 0.23 -0.30 -0.55 8.37 7.75 2myoA1 LEU 72 HA -0.01 0.02 0.36 -0.75 4.35 3.97 2myoA1 LEU 72 HB2 -0.02 0.06 -0.05 -0.04 1.64 1.60 2myoA1 LEU 72 HB3 -0.01 0.03 0.07 -0.04 1.64 1.69 2myoA1 LEU 72 HG -0.00 0.18 -0.00 -0.04 1.64 1.77 2myoA1 LEU 72 HD13 0.00 -0.01 -0.05 -0.04 0.93 0.83 2myoA1 LEU 72 HD23 0.00 0.01 -0.03 -0.04 0.89 0.83 2myoA1 LEU 73 H 0.01 0.23 -0.32 -0.55 8.37 7.74 2myoA1 LEU 73 HA -0.15 0.06 0.44 -0.75 4.35 3.95 2myoA1 LEU 73 HB2 0.10 0.13 0.05 -0.04 1.64 1.88 2myoA1 LEU 73 HB3 0.21 0.04 0.02 -0.04 1.64 1.87 2myoA1 LEU 73 HG -0.03 0.02 -0.00 -0.04 1.64 1.58 2myoA1 LEU 73 HD13 0.02 -0.03 0.04 -0.04 0.93 0.92 2myoA1 LEU 73 HD23 0.10 0.03 0.05 -0.04 0.89 1.03 2myoA1 SER 74 H 0.03 0.14 -0.53 -0.55 8.46 7.55 2myoA1 SER 74 HA 0.17 0.07 0.30 -0.75 4.49 4.28 2myoA1 SER 74 HB2 0.01 -0.07 0.11 -0.04 3.95 3.97 2myoA1 SER 74 HB3 0.07 0.08 0.11 -0.04 3.93 4.15 2myoA1 ALA 75 H -0.01 0.35 -0.32 -0.55 8.40 7.87 2myoA1 ALA 75 HA -0.02 0.12 0.32 -0.75 4.34 4.01 2myoA1 ALA 75 HB3 -0.01 -0.01 0.05 -0.04 1.41 1.40 2myoA1 VAL 76 H -0.17 0.28 -0.32 -0.55 8.24 7.48 2myoA1 VAL 76 HA -0.18 -0.08 0.39 -0.75 4.13 3.50 2myoA1 VAL 76 HB -0.75 0.27 0.27 -0.04 2.12 1.87 2myoA1 VAL 76 HG13 -0.84 0.01 -0.09 -0.04 0.97 -0.00 2myoA1 VAL 76 HG23 -0.20 0.00 0.02 -0.04 0.95 0.74 2myoA1 TYR 77 H -0.98 0.38 -0.10 -0.55 8.29 7.03 2myoA1 TYR 77 HA 0.00 0.04 0.46 -0.75 4.56 4.30 2myoA1 TYR 77 HB2 -0.00 0.02 0.18 -0.04 3.06 3.22 2myoA1 TYR 77 HB3 -0.00 0.01 0.15 -0.04 2.98 3.10 2myoA1 TYR 77 HD2 -0.01 0.07 0.01 -0.04 7.15 7.19 2myoA1 TYR 77 HE2 -0.02 -0.06 -0.13 -0.04 6.85 6.60 2myoA1 GLU 78 H -0.00 0.49 -0.86 -0.55 8.60 7.68 2myoA1 GLU 78 HA 0.05 0.20 0.94 -0.75 4.29 4.73 2myoA1 GLU 78 HB2 0.01 0.18 0.01 -0.04 2.09 2.24 2myoA1 GLU 78 HB3 0.02 -0.20 0.20 -0.04 1.99 1.97 2myoA1 GLU 78 HG2 -0.27 0.10 0.21 -0.04 2.34 2.35 2myoA1 GLU 78 HG3 -0.03 -0.09 0.19 -0.04 2.34 2.37 2myoA1 GLY 79 H 0.03 0.34 0.28 -0.55 8.43 8.52 2myoA1 GLY 79 HA2 0.02 -0.04 0.37 -0.51 4.01 3.85 2myoA1 GLY 79 HA3 0.05 0.16 0.59 -0.51 4.01 4.30 2myoA1 HIS 80 H 0.17 0.11 -0.40 -0.55 8.41 7.74 2myoA1 HIS 80 HA -0.02 0.20 0.60 -0.75 4.63 4.67 2myoA1 HIS 80 HB2 -0.02 0.06 0.15 -0.04 3.26 3.42 2myoA1 HIS 80 HB3 -0.02 -0.22 0.02 -0.04 3.20 2.94 2myoA1 HIS 80 HD2 -0.02 0.17 -0.07 -0.04 6.97 7.01 2myoA1 HIS 80 HE1 -0.03 -0.10 0.02 -0.04 7.75 7.60 2myoA1 VAL 81 H 0.07 0.21 0.00 -0.55 8.24 7.97 2myoA1 VAL 81 HA 0.00 -0.07 0.23 -0.75 4.13 3.54 2myoA1 VAL 81 HB -0.01 0.06 -0.02 -0.04 2.12 2.11 2myoA1 VAL 81 HG13 -0.03 -0.02 -0.13 -0.04 0.97 0.76 2myoA1 VAL 81 HG23 -0.01 0.07 -0.59 -0.04 0.95 0.38 2myoA1 SER 82 H 0.05 0.02 -1.42 -0.55 8.46 6.57 2myoA1 SER 82 HA 0.00 0.14 0.56 -0.75 4.49 4.44 2myoA1 SER 82 HB2 0.01 -0.05 0.07 -0.04 3.95 3.93 2myoA1 SER 82 HB3 0.01 -0.00 -0.01 -0.04 3.93 3.89 2myoA1 CYS 83 H 0.05 -0.04 -0.33 -0.55 8.50 7.63 2myoA1 CYS 83 HA 0.03 0.23 0.58 -0.75 4.58 4.66 2myoA1 CYS 83 HB2 0.02 0.04 -0.12 -0.04 2.97 2.87 2myoA1 CYS 83 HB3 0.04 0.03 0.02 -0.04 2.97 3.01 2myoA1 VAL 84 H 0.01 0.00 -0.11 -0.55 8.24 7.59 2myoA1 VAL 84 HA -0.00 0.00 0.28 -0.75 4.13 3.65 2myoA1 VAL 84 HB -0.02 0.08 0.07 -0.04 2.12 2.20 2myoA1 VAL 84 HG13 -0.03 -0.03 0.06 -0.04 0.97 0.94 2myoA1 VAL 84 HG23 -0.01 0.04 -0.13 -0.04 0.95 0.80 2myoA1 LYS 85 H 0.00 0.05 -1.18 -0.55 8.42 6.73 2myoA1 LYS 85 HA -0.00 0.11 0.44 -0.75 4.32 4.11 2myoA1 LYS 85 HB2 -0.00 0.11 0.03 -0.04 1.87 1.98 2myoA1 LYS 85 HB3 0.00 -0.01 0.08 -0.04 1.79 1.82 2myoA1 LYS 85 HG2 -0.00 0.01 -0.02 -0.04 1.46 1.40 2myoA1 LYS 85 HG3 -0.01 -0.01 -0.03 -0.04 1.46 1.38 2myoA1 LYS 85 HD2 -0.01 0.05 0.03 -0.04 1.69 1.71 2myoA1 LYS 85 HD3 -0.00 -0.02 0.01 -0.04 1.68 1.63 2myoA1 LYS 85 HE2 -0.01 0.02 -0.02 -0.04 2.99 2.94 2myoA1 LYS 85 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 2myoA1 LEU 86 H 0.01 0.26 0.08 -0.55 8.37 8.17 2myoA1 LEU 86 HA 0.01 0.06 0.35 -0.75 4.35 4.01 2myoA1 LEU 86 HB2 0.01 0.00 0.14 -0.04 1.64 1.75 2myoA1 LEU 86 HB3 0.01 0.03 0.19 -0.04 1.64 1.83 2myoA1 LEU 86 HG 0.02 -0.00 0.03 -0.04 1.64 1.65 2myoA1 LEU 86 HD13 0.02 -0.00 -0.18 -0.04 0.93 0.73 2myoA1 LEU 86 HD23 0.02 -0.01 -0.09 -0.04 0.89 0.77 2myoA1 LEU 87 H 0.01 0.22 -1.40 -0.55 8.37 6.65 2myoA1 LEU 87 HA 0.01 0.03 0.33 -0.75 4.35 3.97 2myoA1 LEU 87 HB2 0.00 0.09 -0.22 -0.04 1.64 1.48 2myoA1 LEU 87 HB3 0.00 0.03 0.00 -0.04 1.64 1.63 2myoA1 LEU 87 HG 0.01 -0.02 -0.23 -0.04 1.64 1.36 2myoA1 LEU 87 HD13 0.01 -0.05 -0.22 -0.04 0.93 0.62 2myoA1 LEU 87 HD23 0.01 0.00 -0.18 -0.04 0.89 0.68 2myoA1 LEU 88 H -0.00 0.44 0.08 -0.55 8.37 8.35 2myoA1 LEU 88 HA -0.00 0.03 0.08 -0.75 4.35 3.71 2myoA1 LEU 88 HB2 -0.00 0.17 0.16 -0.04 1.64 1.92 2myoA1 LEU 88 HB3 -0.00 -0.01 0.18 -0.04 1.64 1.76 2myoA1 LEU 88 HG -0.00 0.02 0.04 -0.04 1.64 1.66 2myoA1 LEU 88 HD13 -0.00 -0.05 0.08 -0.04 0.93 0.92 2myoA1 LEU 88 HD23 -0.00 -0.02 -0.31 -0.04 0.89 0.52 2myoA1 SER 89 H 0.00 0.12 -1.35 -0.55 8.46 6.69 2myoA1 SER 89 HA 0.00 0.01 0.30 -0.75 4.49 4.04 2myoA1 SER 89 HB2 0.00 -0.03 -0.00 -0.04 3.95 3.87 2myoA1 SER 89 HB3 0.01 0.25 -0.03 -0.04 3.93 4.11 2myoA1 LYS 90 H 0.00 0.80 -0.53 -0.55 8.42 8.14 2myoA1 LYS 90 HA 0.00 0.13 0.76 -0.75 4.32 4.46 2myoA1 LYS 90 HB2 0.00 0.11 0.03 -0.04 1.87 1.97 2myoA1 LYS 90 HB3 -0.00 -0.09 0.04 -0.04 1.79 1.70 2myoA1 LYS 90 HG2 0.00 0.01 0.01 -0.04 1.46 1.45 2myoA1 LYS 90 HG3 0.01 0.06 -0.10 -0.04 1.46 1.38 2myoA1 LYS 90 HD2 -0.00 -0.02 -0.08 -0.04 1.69 1.55 2myoA1 LYS 90 HD3 0.00 -0.00 -0.03 -0.04 1.68 1.61 2myoA1 LYS 90 HE2 0.01 -0.02 -0.06 -0.04 2.99 2.88 2myoA1 LYS 90 HE3 0.01 -0.09 -0.10 -0.04 2.99 2.76 2myoA1 GLY 91 H 0.00 0.53 -0.29 -0.55 8.43 8.12 2myoA1 GLY 91 HA2 -0.00 0.06 0.36 -0.51 4.01 3.92 2myoA1 GLY 91 HA3 -0.00 0.12 0.92 -0.51 4.01 4.54 2myoA1 ALA 92 H -0.00 0.24 -0.12 -0.55 8.40 7.98 2myoA1 ALA 92 HA -0.00 0.02 0.21 -0.75 4.34 3.81 2myoA1 ALA 92 HB3 -0.00 0.01 -0.16 -0.04 1.41 1.22 2myoA1 ASP 93 H -0.00 -0.12 -1.14 -0.55 8.40 6.58 2myoA1 ASP 93 HA -0.00 0.05 0.26 -0.75 4.63 4.18 2myoA1 ASP 93 HB2 -0.00 0.04 -0.08 -0.04 2.71 2.63 2myoA1 ASP 93 HB3 -0.00 -0.07 -0.07 -0.04 2.70 2.52 2myoA1 LYS 94 H -0.00 -0.23 0.20 -0.55 8.42 7.83 2myoA1 LYS 94 HA -0.01 0.17 0.63 -0.75 4.32 4.36 2myoA1 LYS 94 HB2 -0.01 0.21 0.11 -0.04 1.87 2.14 2myoA1 LYS 94 HB3 -0.00 -0.09 -0.21 -0.04 1.79 1.45 2myoA1 LYS 94 HG2 -0.00 0.00 -0.07 -0.04 1.46 1.35 2myoA1 LYS 94 HG3 -0.00 -0.05 -0.50 -0.04 1.46 0.87 2myoA1 LYS 94 HD2 -0.01 0.21 0.04 -0.04 1.69 1.89 2myoA1 LYS 94 HD3 -0.01 0.04 -0.00 -0.04 1.68 1.67 2myoA1 LYS 94 HE2 -0.01 -0.05 0.04 -0.04 2.99 2.93 2myoA1 LYS 94 HE3 -0.01 -0.09 -0.04 -0.04 2.99 2.81 2myoA1 THR 95 H -0.00 0.01 0.08 -0.55 8.28 7.81 2myoA1 THR 95 HA 0.01 0.07 0.78 -0.75 4.39 4.50 2myoA1 THR 95 HB 0.00 0.05 0.18 -0.04 4.32 4.52 2myoA1 THR 95 HG23 0.01 -0.01 0.01 -0.04 1.22 1.20 2myoA1 VAL 96 H 0.00 0.19 -0.02 -0.55 8.24 7.86 2myoA1 VAL 96 HA -0.01 0.18 0.60 -0.75 4.13 4.15 2myoA1 VAL 96 HB -0.00 -0.01 0.02 -0.04 2.12 2.09 2myoA1 VAL 96 HG13 -0.01 0.02 -0.08 -0.04 0.97 0.86 2myoA1 VAL 96 HG23 -0.01 -0.02 -0.08 -0.04 0.95 0.81 2myoA1 LYS 97 H 0.01 -0.22 -0.15 -0.55 8.42 7.50 2myoA1 LYS 97 HA -0.01 0.21 0.43 -0.75 4.32 4.20 2myoA1 LYS 97 HB2 -0.01 -0.11 -0.46 -0.04 1.87 1.24 2myoA1 LYS 97 HB3 -0.01 -0.11 -0.26 -0.04 1.79 1.38 2myoA1 LYS 97 HG2 -0.10 -0.06 -0.01 -0.04 1.46 1.25 2myoA1 LYS 97 HG3 -0.05 0.20 0.18 -0.04 1.46 1.75 2myoA1 LYS 97 HD2 -0.04 -0.06 -0.11 -0.04 1.69 1.44 2myoA1 LYS 97 HD3 -0.07 -0.00 -0.12 -0.04 1.68 1.44 2myoA1 LYS 97 HE2 -0.06 -0.06 0.02 -0.04 2.99 2.84 2myoA1 LYS 97 HE3 -0.09 0.22 0.11 -0.04 2.99 3.19 2myoA1 GLY 98 H 0.02 -0.22 0.02 -0.55 8.43 7.70 2myoA1 GLY 98 HA2 0.05 0.18 0.53 -0.51 4.01 4.27 2myoA1 GLY 98 HA3 0.04 -0.10 0.36 -0.51 4.01 3.80 2myoA1 PRO 99 HA 0.05 0.15 0.39 -0.51 4.44 4.52 2myoA1 PRO 99 HB2 0.02 -0.10 0.08 -0.04 2.28 2.24 2myoA1 PRO 99 HB3 0.01 0.09 0.12 -0.04 2.02 2.20 2myoA1 PRO 99 HG2 0.03 -0.06 0.11 -0.04 2.03 2.07 2myoA1 PRO 99 HG3 0.02 0.13 0.11 -0.04 2.03 2.25 2myoA1 PRO 99 HD2 0.05 -0.03 0.25 -0.04 3.68 3.91 2myoA1 PRO 99 HD3 0.05 0.28 0.26 -0.04 3.65 4.19 2myoA1 ASP 100 H 0.03 -0.03 -0.10 -0.55 8.40 7.75 2myoA1 ASP 100 HA 0.02 0.26 0.38 -0.75 4.63 4.54 2myoA1 ASP 100 HB2 0.01 0.24 -0.24 -0.04 2.71 2.68 2myoA1 ASP 100 HB3 0.01 -0.11 0.08 -0.04 2.70 2.64 2myoA1 GLY 101 H 0.01 0.24 0.09 -0.55 8.43 8.23 2myoA1 GLY 101 HA2 0.01 0.13 0.34 -0.51 4.01 3.98 2myoA1 GLY 101 HA3 0.01 0.08 0.33 -0.51 4.01 3.92 2myoA1 LEU 102 H 0.02 -0.11 -1.13 -0.55 8.37 6.61 2myoA1 LEU 102 HA 0.03 -0.08 0.28 -0.75 4.35 3.83 2myoA1 LEU 102 HB2 0.03 0.02 0.04 -0.04 1.64 1.69 2myoA1 LEU 102 HB3 0.05 -0.09 0.10 -0.04 1.64 1.65 2myoA1 LEU 102 HG 0.08 -0.01 -0.27 -0.04 1.64 1.40 2myoA1 LEU 102 HD13 0.05 0.02 -0.03 -0.04 0.93 0.92 2myoA1 LEU 102 HD23 0.15 0.04 -0.29 -0.04 0.89 0.74 2myoA1 THR 103 H 0.03 0.12 -0.09 -0.55 8.28 7.79 2myoA1 THR 103 HA 0.01 -0.01 0.32 -0.75 4.39 3.95 2myoA1 THR 103 HB 0.01 0.09 0.13 -0.04 4.32 4.50 2myoA1 THR 103 HG23 0.01 0.10 -0.29 -0.04 1.22 0.99 2myoA1 ALA 104 H -0.01 0.10 0.08 -0.55 8.40 8.02 2myoA1 ALA 104 HA -0.04 0.03 0.66 -0.75 4.34 4.24 2myoA1 ALA 104 HB3 -0.02 0.01 -0.08 -0.04 1.41 1.28 2myoA1 LEU 105 H 0.00 0.09 0.02 -0.55 8.37 7.94 2myoA1 LEU 105 HA 0.00 0.04 0.42 -0.75 4.35 4.05 2myoA1 LEU 105 HB2 0.01 0.01 0.16 -0.04 1.64 1.78 2myoA1 LEU 105 HB3 0.01 -0.04 0.04 -0.04 1.64 1.61 2myoA1 LEU 105 HG 0.00 -0.00 0.16 -0.04 1.64 1.76 2myoA1 LEU 105 HD13 0.00 -0.04 0.06 -0.04 0.93 0.91 2myoA1 LEU 105 HD23 0.00 -0.02 -0.01 -0.04 0.89 0.83 2myoA1 GLU 106 H 0.02 0.19 0.05 -0.55 8.60 8.32 2myoA1 GLU 106 HA 0.02 0.14 0.49 -0.75 4.29 4.19 2myoA1 GLU 106 HB2 0.03 -0.10 0.02 -0.04 2.09 2.00 2myoA1 GLU 106 HB3 0.03 0.02 0.11 -0.04 1.99 2.11 2myoA1 GLU 106 HG2 0.02 -0.04 -0.11 -0.04 2.34 2.17 2myoA1 GLU 106 HG3 0.02 -0.08 -0.07 -0.04 2.34 2.17 2myoA1 ALA 107 H 0.04 0.16 -1.02 -0.55 8.40 7.03 2myoA1 ALA 107 HA 0.22 0.01 0.49 -0.75 4.34 4.30 2myoA1 ALA 107 HB3 -0.00 -0.04 0.09 -0.04 1.41 1.42 2myoA1 THR 108 H 0.02 0.33 0.01 -0.55 8.28 8.08 2myoA1 THR 108 HA 0.04 0.21 0.66 -0.75 4.39 4.54 2myoA1 THR 108 HB 0.03 0.13 -0.13 -0.04 4.32 4.31 2myoA1 THR 108 HG23 -0.02 0.00 0.03 -0.04 1.22 1.19 2myoA1 ASP 109 H 0.01 -0.08 0.23 -0.55 8.40 8.02 2myoA1 ASP 109 HA 0.00 0.25 0.72 -0.75 4.63 4.86 2myoA1 ASP 109 HB2 0.01 0.13 -0.13 -0.04 2.71 2.67 2myoA1 ASP 109 HB3 0.01 -0.05 -0.01 -0.04 2.70 2.60 2myoA1 ASN 110 H -0.00 -0.11 0.22 -0.55 8.53 8.10 2myoA1 ASN 110 HA -0.00 0.20 0.63 -0.75 4.76 4.83 2myoA1 ASN 110 HB2 -0.01 -0.03 0.17 -0.04 2.88 2.96 2myoA1 ASN 110 HB3 -0.00 0.12 0.16 -0.04 2.79 3.03 2myoA1 ASN 110 HD21 -0.02 0.07 0.09 -0.04 7.03 7.13 2myoA1 ASN 110 HD22 -0.01 0.13 0.09 -0.04 7.74 7.91 2myoA1 GLN 111 H -0.01 0.21 0.18 -0.55 8.47 8.31 2myoA1 GLN 111 HA -0.01 0.16 0.43 -0.75 4.36 4.19 2myoA1 GLN 111 HB2 -0.01 0.06 0.10 -0.04 2.15 2.27 2myoA1 GLN 111 HB3 -0.01 -0.00 0.05 -0.04 2.02 2.02 2myoA1 GLN 111 HG2 -0.01 0.01 0.01 -0.04 2.40 2.37 2myoA1 GLN 111 HG3 -0.01 0.01 0.08 -0.04 2.39 2.43 2myoA1 GLN 111 HE21 -0.01 0.01 -0.01 -0.04 6.97 6.93 2myoA1 GLN 111 HE22 -0.00 0.01 -0.01 -0.04 7.69 7.65 2myoA1 ALA 112 H -0.01 -0.02 -0.45 -0.55 8.40 7.37 2myoA1 ALA 112 HA -0.01 0.23 0.58 -0.75 4.34 4.37 2myoA1 ALA 112 HB3 -0.02 0.02 0.01 -0.04 1.41 1.38 2myoA1 ILE 113 H -0.02 0.08 -0.05 -0.55 8.25 7.71 2myoA1 ILE 113 HA -0.04 0.10 0.46 -0.75 4.18 3.94 2myoA1 ILE 113 HB -0.04 -0.01 0.13 -0.04 1.89 1.94 2myoA1 ILE 113 HG12 -0.13 0.06 0.04 -0.04 1.49 1.42 2myoA1 ILE 113 HG13 -0.09 -0.02 0.07 -0.04 1.21 1.12 2myoA1 ILE 113 HG23 -0.07 0.03 -0.10 -0.04 0.93 0.74 2myoA1 ILE 113 HD13 -0.04 -0.03 0.08 -0.04 0.88 0.84 2myoA1 LYS 114 H -0.02 0.27 -0.22 -0.55 8.42 7.89 2myoA1 LYS 114 HA -0.02 0.03 0.27 -0.75 4.32 3.84 2myoA1 LYS 114 HB2 -0.01 0.01 -0.07 -0.04 1.87 1.76 2myoA1 LYS 114 HB3 -0.01 0.02 -0.01 -0.04 1.79 1.74 2myoA1 LYS 114 HG2 -0.01 -0.12 0.01 -0.04 1.46 1.30 2myoA1 LYS 114 HG3 -0.01 0.06 -0.18 -0.04 1.46 1.29 2myoA1 LYS 114 HD2 -0.00 -0.01 -0.07 -0.04 1.69 1.56 2myoA1 LYS 114 HD3 -0.01 -0.08 -0.13 -0.04 1.68 1.42 2myoA1 LYS 114 HE2 -0.00 0.24 -0.08 -0.04 2.99 3.11 2myoA1 LYS 114 HE3 -0.00 -0.12 -0.16 -0.04 2.99 2.67 2myoA1 ALA 115 H -0.02 0.05 -1.38 -0.55 8.40 6.51 2myoA1 ALA 115 HA -0.01 0.01 0.35 -0.75 4.34 3.94 2myoA1 ALA 115 HB3 -0.01 0.01 0.13 -0.04 1.41 1.50 2myoA1 LEU 116 H -0.02 0.47 -0.18 -0.55 8.37 8.09 2myoA1 LEU 116 HA -0.01 0.10 0.44 -0.75 4.35 4.12 2myoA1 LEU 116 HB2 -0.03 -0.02 0.16 -0.04 1.64 1.70 2myoA1 LEU 116 HB3 -0.03 -0.04 -0.03 -0.04 1.64 1.50 2myoA1 LEU 116 HG -0.02 -0.02 -0.02 -0.04 1.64 1.54 2myoA1 LEU 116 HD13 -0.03 -0.03 0.03 -0.04 0.93 0.86 2myoA1 LEU 116 HD23 -0.01 0.03 0.15 -0.04 0.89 1.02 2myoA1 LEU 117 H -0.02 0.23 -0.69 -0.55 8.37 7.35 2myoA1 LEU 117 HA -0.01 0.04 0.53 -0.75 4.35 4.16 2myoA1 LEU 117 HB2 -0.01 -0.17 0.07 -0.04 1.64 1.49 2myoA1 LEU 117 HB3 -0.01 0.02 0.14 -0.04 1.64 1.75 2myoA1 LEU 117 HG -0.01 0.09 -0.32 -0.04 1.64 1.36 2myoA1 LEU 117 HD13 -0.00 -0.02 0.09 -0.04 0.93 0.96 2myoA1 LEU 117 HD23 -0.01 -0.04 -0.03 -0.04 0.89 0.78 2myoA1 GLN 118 H -0.01 0.34 -0.64 -0.55 8.47 7.61 2myoA1 GLN 118 HA -0.00 0.04 0.29 -0.75 4.36 3.93 2myoA1 GLN 118 HB2 -0.00 -0.08 0.06 -0.04 2.15 2.08 2myoA1 GLN 118 HB3 -0.01 0.01 0.11 -0.04 2.02 2.09 2myoA1 GLN 118 HG2 -0.01 -0.07 0.09 -0.04 2.40 2.38 2myoA1 GLN 118 HG3 -0.01 0.10 0.07 -0.04 2.39 2.52 2myoA1 GLN 118 HE21 -0.00 0.03 -0.00 -0.04 6.97 6.95 2myoA1 GLN 118 HE22 -0.00 -0.05 -0.01 -0.04 7.69 7.59