============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. TRP 7 1.040 2.346 16.583 19.767 -99.200 -91.000 TRP6 7 1.020 3.626 17.592 18.035 -99.200 -91.000 HIS 12 0.900 13.704 10.432 25.148 -99.200 -91.000 TRP 14 1.040 14.391 19.394 18.212 -99.200 -91.000 TRP6 14 1.020 14.647 19.017 15.882 -99.200 -91.000 HIS 24 0.900 21.888 15.933 15.530 -99.200 -91.000 PHE 33 1.000 22.219 22.487 0.319 -99.200 -91.000 HIS 36 0.900 15.762 15.067 -3.188 -99.200 -91.000 PHE 43 1.000 19.534 27.323 0.561 -99.200 -91.000 PHE 46 1.000 24.657 27.823 2.219 -99.200 -91.000 HIS 48 0.900 30.492 29.048 -2.472 -99.200 -91.000 HIS 64 0.900 23.472 30.940 6.645 -99.200 -91.000 HIS 81 0.900 -1.632 23.584 20.822 -99.200 -91.000 HIS 82 0.900 2.333 24.157 13.851 -99.200 -91.000 HIS 93 0.900 11.584 29.456 4.095 -99.200 -91.000 HIS 97 0.900 13.874 33.024 1.773 -99.200 -91.000 TYR 103 0.840 12.868 22.602 -4.285 -99.200 -91.000 PHE 106 1.000 12.601 16.776 -3.208 -99.200 -91.000 HIS 113 0.900 19.659 8.523 5.532 -99.200 -91.000 HIS 116 0.900 17.223 4.313 11.464 -99.200 -91.000 HIS 119 0.900 20.391 11.377 18.056 -99.200 -91.000 PHE 123 1.000 13.759 8.933 14.232 -99.200 -91.000 PHE 138 1.000 7.662 22.849 8.823 -99.200 -91.000 TYR 146 0.840 4.663 27.640 0.310 -99.200 -91.000 TYR 151 0.840 3.927 33.076 -3.942 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2mydA1 VAL 1 HA 0.04 -0.08 0.16 -0.75 4.13 3.50 2mydA1 VAL 1 HB 0.07 0.05 0.03 -0.04 2.12 2.22 2mydA1 VAL 1 HG13 0.02 -0.00 0.03 -0.04 0.97 0.97 2mydA1 VAL 1 HG23 0.02 -0.02 -0.07 -0.04 0.95 0.84 2mydA1 LEU 2 H -0.00 0.08 0.07 -0.55 8.37 7.97 2mydA1 LEU 2 HA -0.22 0.09 0.79 -0.75 4.35 4.26 2mydA1 LEU 2 HB2 -1.05 0.01 0.09 -0.04 1.64 0.64 2mydA1 LEU 2 HB3 -0.99 -0.01 -0.01 -0.04 1.64 0.59 2mydA1 LEU 2 HG -0.44 0.00 -0.00 -0.04 1.64 1.16 2mydA1 LEU 2 HD13 -0.35 0.00 -0.24 -0.04 0.93 0.29 2mydA1 LEU 2 HD23 -1.38 0.01 -0.09 -0.04 0.89 -0.61 2mydA1 SER 3 H -0.11 0.09 0.14 -0.55 8.46 8.03 2mydA1 SER 3 HA 0.05 0.24 0.64 -0.75 4.49 4.66 2mydA1 SER 3 HB2 0.02 -0.01 0.17 -0.04 3.95 4.09 2mydA1 SER 3 HB3 -0.02 0.17 0.13 -0.04 3.93 4.17 2mydA1 GLU 4 H 0.09 0.20 0.16 -0.55 8.60 8.51 2mydA1 GLU 4 HA 0.28 0.16 0.34 -0.75 4.29 4.33 2mydA1 GLU 4 HB2 0.10 0.07 0.16 -0.04 2.09 2.38 2mydA1 GLU 4 HB3 0.08 -0.02 0.14 -0.04 1.99 2.14 2mydA1 GLU 4 HG2 0.07 0.04 0.02 -0.04 2.34 2.43 2mydA1 GLU 4 HG3 0.10 -0.02 -0.01 -0.04 2.34 2.37 2mydA1 GLY 5 H 0.05 0.07 -0.08 -0.55 8.43 7.91 2mydA1 GLY 5 HA2 0.05 0.12 0.35 -0.51 4.01 4.02 2mydA1 GLY 5 HA3 0.02 0.08 0.26 -0.51 4.01 3.86 2mydA1 GLU 6 H -0.03 0.03 -0.35 -0.55 8.60 7.70 2mydA1 GLU 6 HA -0.06 0.08 0.49 -0.75 4.29 4.05 2mydA1 GLU 6 HB2 -0.24 0.03 0.16 -0.04 2.09 1.99 2mydA1 GLU 6 HB3 -0.27 0.06 0.07 -0.04 1.99 1.80 2mydA1 GLU 6 HG2 -0.10 0.05 0.04 -0.04 2.34 2.28 2mydA1 GLU 6 HG3 -0.08 -0.08 0.00 -0.04 2.34 2.15 2mydA1 TRP 7 H 0.04 0.56 -0.15 -0.55 7.97 7.87 2mydA1 TRP 7 HA 0.02 0.03 0.35 -0.75 4.62 4.27 2mydA1 TRP 7 HB2 0.02 0.07 0.11 -0.04 3.23 3.40 2mydA1 TRP 7 HB3 0.02 -0.00 -0.00 -0.04 3.23 3.21 2mydA1 TRP 7 HD1 0.02 -0.01 -0.22 -0.04 7.22 6.97 2mydA1 TRP 7 HE1 -0.01 0.07 -0.05 -0.04 10.20 10.18 2mydA1 TRP 7 HE3 -0.01 -0.05 0.08 -0.04 7.59 7.57 2mydA1 TRP 7 HZ2 -0.02 0.02 -0.17 -0.04 7.44 7.23 2mydA1 TRP 7 HZ3 -0.05 -0.01 0.06 -0.04 7.13 7.08 2mydA1 TRP 7 HH2 0.02 0.01 0.00 -0.04 7.19 7.19 2mydA1 GLN 8 H 0.18 0.47 -0.22 -0.55 8.47 8.35 2mydA1 GLN 8 HA 0.17 0.05 0.51 -0.75 4.36 4.34 2mydA1 GLN 8 HB2 0.09 0.09 0.16 -0.04 2.15 2.45 2mydA1 GLN 8 HB3 0.07 -0.01 -0.08 -0.04 2.02 1.96 2mydA1 GLN 8 HG2 0.09 -0.02 0.03 -0.04 2.40 2.47 2mydA1 GLN 8 HG3 0.11 0.02 0.02 -0.04 2.39 2.50 2mydA1 GLN 8 HE21 0.04 -0.03 -0.05 -0.04 6.97 6.89 2mydA1 GLN 8 HE22 0.07 0.02 -0.06 -0.04 7.69 7.68 2mydA1 LEU 9 H 0.08 0.41 -0.14 -0.55 8.37 8.17 2mydA1 LEU 9 HA 0.11 0.03 0.57 -0.75 4.35 4.31 2mydA1 LEU 9 HB2 0.03 0.17 0.13 -0.04 1.64 1.92 2mydA1 LEU 9 HB3 0.06 -0.06 -0.01 -0.04 1.64 1.59 2mydA1 LEU 9 HG 0.02 0.13 0.08 -0.04 1.64 1.83 2mydA1 LEU 9 HD13 -0.03 -0.04 -0.19 -0.04 0.93 0.63 2mydA1 LEU 9 HD23 0.00 -0.03 -0.01 -0.04 0.89 0.82 2mydA1 VAL 10 H 0.13 0.40 -0.27 -0.55 8.24 7.95 2mydA1 VAL 10 HA 0.20 0.04 0.46 -0.75 4.13 4.08 2mydA1 VAL 10 HB 0.29 0.13 0.17 -0.04 2.12 2.67 2mydA1 VAL 10 HG13 0.19 -0.02 -0.10 -0.04 0.97 0.99 2mydA1 VAL 10 HG23 -0.07 0.03 -0.14 -0.04 0.95 0.74 2mydA1 LEU 11 H 0.23 0.57 -0.03 -0.55 8.37 8.60 2mydA1 LEU 11 HA 0.23 0.00 0.27 -0.75 4.35 4.10 2mydA1 LEU 11 HB2 0.17 0.08 0.14 -0.04 1.64 1.99 2mydA1 LEU 11 HB3 0.13 -0.03 0.03 -0.04 1.64 1.73 2mydA1 LEU 11 HG 0.25 0.01 0.01 -0.04 1.64 1.86 2mydA1 LEU 11 HD13 0.03 0.01 -0.04 -0.04 0.93 0.89 2mydA1 LEU 11 HD23 0.03 -0.01 -0.17 -0.04 0.89 0.71 2mydA1 HIS 12 H 0.24 0.52 -0.25 -0.55 8.41 8.38 2mydA1 HIS 12 HA 0.06 0.02 0.44 -0.75 4.63 4.40 2mydA1 HIS 12 HB2 0.07 0.05 0.16 -0.04 3.26 3.50 2mydA1 HIS 12 HB3 0.08 0.07 0.22 -0.04 3.20 3.52 2mydA1 HIS 12 HD2 0.05 0.06 -0.03 -0.04 6.97 7.00 2mydA1 HIS 12 HE1 0.02 -0.02 -0.00 -0.04 7.75 7.71 2mydA1 VAL 13 H 0.19 0.46 -0.12 -0.55 8.24 8.22 2mydA1 VAL 13 HA -0.13 0.03 0.38 -0.75 4.13 3.65 2mydA1 VAL 13 HB -0.06 -0.06 0.03 -0.04 2.12 1.99 2mydA1 VAL 13 HG13 0.34 0.03 0.13 -0.04 0.97 1.43 2mydA1 VAL 13 HG23 0.23 0.03 0.04 -0.04 0.95 1.21 2mydA1 TRP 14 H 0.26 0.57 -0.10 -0.55 7.97 8.16 2mydA1 TRP 14 HA -0.16 -0.03 0.37 -0.75 4.62 4.05 2mydA1 TRP 14 HB2 -0.01 0.09 0.08 -0.04 3.23 3.35 2mydA1 TRP 14 HB3 -0.03 0.07 0.04 -0.04 3.23 3.27 2mydA1 TRP 14 HD1 -0.05 0.04 -0.12 -0.04 7.22 7.04 2mydA1 TRP 14 HE1 -0.06 0.01 -0.00 -0.04 10.20 10.11 2mydA1 TRP 14 HE3 -0.07 0.04 -0.03 -0.04 7.59 7.48 2mydA1 TRP 14 HZ2 -0.07 0.19 0.07 -0.04 7.44 7.59 2mydA1 TRP 14 HZ3 -0.07 0.00 -0.05 -0.04 7.13 6.97 2mydA1 TRP 14 HH2 -0.07 -0.02 -0.02 -0.04 7.19 7.04 2mydA1 ALA 15 H 0.01 0.59 -0.30 -0.55 8.40 8.15 2mydA1 ALA 15 HA -0.05 -0.02 0.33 -0.75 4.34 3.85 2mydA1 ALA 15 HB3 -0.07 0.03 0.11 -0.04 1.41 1.44 2mydA1 LYS 16 H -0.30 0.42 -0.35 -0.55 8.42 7.64 2mydA1 LYS 16 HA -0.20 0.04 0.51 -0.75 4.32 3.91 2mydA1 LYS 16 HB2 -0.87 0.08 0.10 -0.04 1.87 1.14 2mydA1 LYS 16 HB3 -0.33 -0.05 0.04 -0.04 1.79 1.42 2mydA1 LYS 16 HG2 -0.34 0.19 0.14 -0.04 1.46 1.41 2mydA1 LYS 16 HG3 -0.27 -0.06 0.02 -0.04 1.46 1.11 2mydA1 LYS 16 HD2 -0.12 -0.03 -0.01 -0.04 1.69 1.49 2mydA1 LYS 16 HD3 -0.24 -0.02 -0.09 -0.04 1.68 1.29 2mydA1 LYS 16 HE2 -0.38 0.02 -0.04 -0.04 2.99 2.55 2mydA1 LYS 16 HE3 -0.06 -0.03 -0.04 -0.04 2.99 2.82 2mydA1 VAL 17 H -0.64 0.45 0.03 -0.55 8.24 7.52 2mydA1 VAL 17 HA -1.24 0.00 0.33 -0.75 4.13 2.47 2mydA1 VAL 17 HB -1.61 0.19 0.13 -0.04 2.12 0.78 2mydA1 VAL 17 HG13 -1.33 -0.04 -0.16 -0.04 0.97 -0.59 2mydA1 VAL 17 HG23 -0.90 0.02 -0.01 -0.04 0.95 0.02 2mydA1 GLU 18 H -0.49 0.53 -0.45 -0.55 8.60 7.64 2mydA1 GLU 18 HA -0.28 -0.03 0.39 -0.75 4.29 3.62 2mydA1 GLU 18 HB2 -0.15 0.17 0.10 -0.04 2.09 2.17 2mydA1 GLU 18 HB3 -0.08 -0.07 0.11 -0.04 1.99 1.90 2mydA1 GLU 18 HG2 -0.14 -0.08 -0.04 -0.04 2.34 2.04 2mydA1 GLU 18 HG3 -0.46 0.18 -0.03 -0.04 2.34 1.98 2mydA1 ALA 19 H -0.18 0.53 -0.46 -0.55 8.40 7.74 2mydA1 ALA 19 HA -0.05 0.02 0.41 -0.75 4.34 3.96 2mydA1 ALA 19 HB3 -0.03 0.02 0.07 -0.04 1.41 1.42 2mydA1 ASP 20 H -0.08 0.52 -0.45 -0.55 8.40 7.84 2mydA1 ASP 20 HA -0.00 0.04 0.36 -0.75 4.63 4.27 2mydA1 ASP 20 HB2 0.02 0.18 0.01 -0.04 2.71 2.88 2mydA1 ASP 20 HB3 0.13 0.05 0.12 -0.04 2.70 2.96 2mydA1 VAL 21 H -0.04 0.24 0.02 -0.55 8.24 7.92 2mydA1 VAL 21 HA -0.12 0.19 0.24 -0.75 4.13 3.68 2mydA1 VAL 21 HB -0.02 -0.05 0.05 -0.04 2.12 2.06 2mydA1 VAL 21 HG13 -0.01 0.00 -0.08 -0.04 0.97 0.84 2mydA1 VAL 21 HG23 -0.08 0.05 0.03 -0.04 0.95 0.92 2mydA1 ALA 22 H -0.00 0.11 -0.11 -0.55 8.40 7.85 2mydA1 ALA 22 HA 0.00 0.10 0.42 -0.75 4.34 4.11 2mydA1 ALA 22 HB3 -0.00 0.03 0.06 -0.04 1.41 1.46 2mydA1 GLY 23 H -0.01 0.14 -0.23 -0.55 8.43 7.79 2mydA1 GLY 23 HA2 -0.06 0.06 0.26 -0.51 4.01 3.76 2mydA1 GLY 23 HA3 -0.09 0.10 0.27 -0.51 4.01 3.79 2mydA1 HIS 24 H 0.07 0.40 -0.22 -0.55 8.41 8.12 2mydA1 HIS 24 HA -0.09 0.02 0.40 -0.75 4.63 4.21 2mydA1 HIS 24 HB2 -0.15 0.14 0.18 -0.04 3.26 3.38 2mydA1 HIS 24 HB3 -0.16 -0.06 -0.00 -0.04 3.20 2.94 2mydA1 HIS 24 HD2 -0.11 -0.05 -0.07 -0.04 6.97 6.70 2mydA1 HIS 24 HE1 0.05 0.04 -0.07 -0.04 7.75 7.73 2mydA1 GLY 25 H 0.02 0.65 -0.14 -0.55 8.43 8.42 2mydA1 GLY 25 HA2 0.01 -0.00 0.31 -0.51 4.01 3.83 2mydA1 GLY 25 HA3 0.00 0.01 0.15 -0.51 4.01 3.66 2mydA1 GLN 26 H -0.04 0.58 -0.23 -0.55 8.47 8.24 2mydA1 GLN 26 HA -0.09 -0.01 0.50 -0.75 4.36 4.00 2mydA1 GLN 26 HB2 -0.05 0.19 0.15 -0.04 2.15 2.40 2mydA1 GLN 26 HB3 -0.07 0.01 -0.04 -0.04 2.02 1.88 2mydA1 GLN 26 HG2 -0.08 -0.05 -0.02 -0.04 2.40 2.22 2mydA1 GLN 26 HG3 -0.05 -0.06 0.01 -0.04 2.39 2.25 2mydA1 GLN 26 HE21 -0.05 -0.01 0.00 -0.04 6.97 6.87 2mydA1 GLN 26 HE22 -0.06 -0.05 -0.09 -0.04 7.69 7.45 2mydA1 ASP 27 H -0.08 0.56 -0.09 -0.55 8.40 8.24 2mydA1 ASP 27 HA -0.07 -0.01 0.42 -0.75 4.63 4.21 2mydA1 ASP 27 HB2 -0.09 0.11 0.14 -0.04 2.71 2.83 2mydA1 ASP 27 HB3 -0.06 -0.05 -0.02 -0.04 2.70 2.53 2mydA1 ILE 28 H -0.05 0.54 -0.26 -0.55 8.25 7.93 2mydA1 ILE 28 HA -0.02 0.05 0.38 -0.75 4.18 3.84 2mydA1 ILE 28 HB -0.01 0.09 0.14 -0.04 1.89 2.06 2mydA1 ILE 28 HG12 0.04 0.02 -0.11 -0.04 1.49 1.39 2mydA1 ILE 28 HG13 0.01 0.10 0.05 -0.04 1.21 1.33 2mydA1 ILE 28 HG23 0.02 -0.03 -0.16 -0.04 0.93 0.72 2mydA1 ILE 28 HD13 0.06 -0.02 -0.07 -0.04 0.88 0.81 2mydA1 LEU 29 H -0.16 0.60 -0.03 -0.55 8.37 8.24 2mydA1 LEU 29 HA -0.51 0.00 0.31 -0.75 4.35 3.40 2mydA1 LEU 29 HB2 -0.31 0.11 0.12 -0.04 1.64 1.51 2mydA1 LEU 29 HB3 -0.80 -0.04 -0.02 -0.04 1.64 0.74 2mydA1 LEU 29 HG -0.15 0.15 0.08 -0.04 1.64 1.68 2mydA1 LEU 29 HD13 -0.15 -0.00 -0.09 -0.04 0.93 0.64 2mydA1 LEU 29 HD23 -0.25 -0.02 -0.05 -0.04 0.89 0.53 2mydA1 ILE 30 H -0.20 0.58 -0.25 -0.55 8.25 7.83 2mydA1 ILE 30 HA -0.09 0.00 0.31 -0.75 4.18 3.64 2mydA1 ILE 30 HB -0.09 0.13 0.10 -0.04 1.89 1.99 2mydA1 ILE 30 HG12 -0.05 -0.09 -0.07 -0.04 1.49 1.24 2mydA1 ILE 30 HG13 -0.12 0.08 -0.02 -0.04 1.21 1.10 2mydA1 ILE 30 HG23 -0.04 -0.02 -0.16 -0.04 0.93 0.67 2mydA1 ILE 30 HD13 -0.06 -0.01 -0.18 -0.04 0.88 0.59 2mydA1 ARG 31 H -0.10 0.61 -0.19 -0.55 8.46 8.22 2mydA1 ARG 31 HA -0.07 -0.03 0.43 -0.75 4.34 3.93 2mydA1 ARG 31 HB2 -0.02 0.05 0.15 -0.04 1.90 2.04 2mydA1 ARG 31 HB3 -0.03 0.14 0.23 -0.04 1.80 2.10 2mydA1 ARG 31 HG2 0.01 -0.00 0.03 -0.04 1.67 1.67 2mydA1 ARG 31 HG3 -0.03 -0.02 -0.17 -0.04 1.67 1.42 2mydA1 ARG 31 HD2 -0.11 -0.06 0.10 -0.04 3.22 3.11 2mydA1 ARG 31 HD3 -0.11 -0.00 0.04 -0.04 3.22 3.10 2mydA1 LEU 32 H -0.14 0.60 -0.18 -0.55 8.37 8.10 2mydA1 LEU 32 HA 0.07 -0.01 0.30 -0.75 4.35 3.96 2mydA1 LEU 32 HB2 -0.04 -0.02 0.04 -0.04 1.64 1.58 2mydA1 LEU 32 HB3 -0.33 0.14 0.12 -0.04 1.64 1.52 2mydA1 LEU 32 HG 0.14 0.02 -0.34 -0.04 1.64 1.42 2mydA1 LEU 32 HD13 0.18 -0.02 -0.15 -0.04 0.93 0.90 2mydA1 LEU 32 HD23 0.05 -0.01 -0.09 -0.04 0.89 0.80 2mydA1 PHE 33 H -0.19 0.62 -0.15 -0.55 8.34 8.06 2mydA1 PHE 33 HA -0.01 0.01 0.22 -0.75 4.62 4.08 2mydA1 PHE 33 HB2 -0.09 0.03 0.08 -0.04 3.15 3.13 2mydA1 PHE 33 HB3 -0.06 -0.02 -0.05 -0.04 3.06 2.89 2mydA1 PHE 33 HD2 -0.09 -0.04 -0.18 -0.04 7.28 6.93 2mydA1 PHE 33 HE2 -0.25 -0.02 -0.15 -0.04 7.38 6.92 2mydA1 PHE 33 HZ -0.80 -0.04 -0.07 -0.04 7.32 6.37 2mydA1 LYS 34 H 0.03 0.61 -0.22 -0.55 8.42 8.28 2mydA1 LYS 34 HA -0.01 0.07 0.55 -0.75 4.32 4.17 2mydA1 LYS 34 HB2 -0.04 0.14 0.18 -0.04 1.87 2.11 2mydA1 LYS 34 HB3 -0.06 -0.06 0.06 -0.04 1.79 1.70 2mydA1 LYS 34 HG2 -0.02 -0.02 -0.01 -0.04 1.46 1.38 2mydA1 LYS 34 HG3 0.01 0.04 -0.02 -0.04 1.46 1.44 2mydA1 LYS 34 HD2 -0.02 -0.15 -0.01 -0.04 1.69 1.47 2mydA1 LYS 34 HD3 -0.03 0.04 -0.04 -0.04 1.68 1.60 2mydA1 LYS 34 HE2 -0.04 0.07 0.01 -0.04 2.99 2.98 2mydA1 LYS 34 HE3 -0.03 -0.06 0.02 -0.04 2.99 2.88 2mydA1 SER 35 H -0.10 0.57 -0.06 -0.55 8.46 8.32 2mydA1 SER 35 HA -0.27 -0.01 0.20 -0.75 4.49 3.65 2mydA1 SER 35 HB2 -0.25 0.05 0.05 -0.04 3.95 3.76 2mydA1 SER 35 HB3 -0.61 -0.09 -0.03 -0.04 3.93 3.16 2mydA1 HIS 36 H -0.11 0.60 -0.22 -0.55 8.41 8.14 2mydA1 HIS 36 HA -0.21 0.12 0.70 -0.75 4.63 4.48 2mydA1 HIS 36 HB2 -0.21 0.06 0.19 -0.04 3.26 3.26 2mydA1 HIS 36 HB3 -0.44 -0.11 0.09 -0.04 3.20 2.69 2mydA1 HIS 36 HD2 -0.20 0.03 -0.05 -0.04 6.97 6.71 2mydA1 HIS 36 HE1 -0.43 -0.03 -0.03 -0.04 7.75 7.22 2mydA1 PRO 37 HA 0.02 0.24 0.31 -0.51 4.44 4.49 2mydA1 PRO 37 HB2 -0.01 -0.05 0.03 -0.04 2.28 2.21 2mydA1 PRO 37 HB3 -0.02 0.04 0.11 -0.04 2.02 2.11 2mydA1 PRO 37 HG2 -0.04 -0.03 0.06 -0.04 2.03 1.98 2mydA1 PRO 37 HG3 -0.04 0.21 0.08 -0.04 2.03 2.24 2mydA1 PRO 37 HD2 -0.07 0.01 0.08 -0.04 3.68 3.65 2mydA1 PRO 37 HD3 -0.14 0.29 -0.44 -0.04 3.65 3.32 2mydA1 GLU 38 H 0.02 0.13 -0.19 -0.55 8.60 8.01 2mydA1 GLU 38 HA 0.05 0.06 0.50 -0.75 4.29 4.16 2mydA1 GLU 38 HB2 0.14 0.03 0.06 -0.04 2.09 2.27 2mydA1 GLU 38 HB3 0.08 -0.00 0.08 -0.04 1.99 2.10 2mydA1 GLU 38 HG2 -0.11 0.07 -0.27 -0.04 2.34 1.99 2mydA1 GLU 38 HG3 0.22 -0.01 -0.09 -0.04 2.34 2.43 2mydA1 THR 39 H -0.01 0.65 -0.17 -0.55 8.28 8.20 2mydA1 THR 39 HA -0.09 0.06 0.45 -0.75 4.39 4.05 2mydA1 THR 39 HB 0.25 -0.06 -0.01 -0.04 4.32 4.46 2mydA1 THR 39 HG23 -0.38 -0.02 0.02 -0.04 1.22 0.80 2mydA1 LEU 40 H 0.04 0.41 -0.24 -0.55 8.37 8.04 2mydA1 LEU 40 HA -0.35 -0.02 0.23 -0.75 4.35 3.45 2mydA1 LEU 40 HB2 -0.40 -0.04 0.09 -0.04 1.64 1.25 2mydA1 LEU 40 HB3 -0.13 0.19 0.16 -0.04 1.64 1.83 2mydA1 LEU 40 HG -0.20 0.01 -0.13 -0.04 1.64 1.27 2mydA1 LEU 40 HD13 -1.00 -0.01 -0.04 -0.04 0.93 -0.17 2mydA1 LEU 40 HD23 -0.20 0.03 -0.02 -0.04 0.89 0.65 2mydA1 GLU 41 H 0.04 0.26 -0.29 -0.55 8.60 8.06 2mydA1 GLU 41 HA 0.03 0.03 0.28 -0.75 4.29 3.88 2mydA1 GLU 41 HB2 0.04 -0.01 0.12 -0.04 2.09 2.20 2mydA1 GLU 41 HB3 0.07 0.13 0.04 -0.04 1.99 2.19 2mydA1 GLU 41 HG2 0.04 -0.04 0.03 -0.04 2.34 2.34 2mydA1 GLU 41 HG3 0.04 -0.00 0.06 -0.04 2.34 2.40 2mydA1 LYS 42 H 0.12 0.41 -0.48 -0.55 8.42 7.92 2mydA1 LYS 42 HA -0.01 0.09 0.62 -0.75 4.32 4.28 2mydA1 LYS 42 HB2 -0.10 0.14 -0.02 -0.04 1.87 1.85 2mydA1 LYS 42 HB3 -0.26 -0.05 -0.00 -0.04 1.79 1.44 2mydA1 LYS 42 HG2 0.24 -0.01 0.02 -0.04 1.46 1.67 2mydA1 LYS 42 HG3 0.23 -0.08 0.00 -0.04 1.46 1.58 2mydA1 LYS 42 HD2 0.01 0.21 0.08 -0.04 1.69 1.94 2mydA1 LYS 42 HD3 0.04 -0.05 0.06 -0.04 1.68 1.69 2mydA1 LYS 42 HE2 0.14 -0.12 0.02 -0.04 2.99 3.00 2mydA1 LYS 42 HE3 0.09 -0.02 0.10 -0.04 2.99 3.12 2mydA1 PHE 43 H 0.20 0.62 -0.27 -0.55 8.34 8.34 2mydA1 PHE 43 HA -0.05 0.16 0.94 -0.75 4.62 4.91 2mydA1 PHE 43 HB2 0.03 0.16 0.18 -0.04 3.15 3.48 2mydA1 PHE 43 HB3 -0.20 -0.22 0.05 -0.04 3.06 2.65 2mydA1 PHE 43 HD2 0.01 0.05 -0.01 -0.04 7.28 7.29 2mydA1 PHE 43 HE2 0.30 -0.01 -0.08 -0.04 7.38 7.55 2mydA1 PHE 43 HZ 0.27 -0.03 -0.08 -0.04 7.32 7.44 2mydA1 ASP 44 H -0.01 0.30 -0.04 -0.55 8.40 8.10 2mydA1 ASP 44 HA 0.02 0.14 0.53 -0.75 4.63 4.57 2mydA1 ASP 44 HB2 -0.02 -0.01 0.12 -0.04 2.71 2.75 2mydA1 ASP 44 HB3 -0.01 -0.01 0.00 -0.04 2.70 2.64 2mydA1 ARG 45 H -0.12 0.10 -0.21 -0.55 8.46 7.68 2mydA1 ARG 45 HA -0.07 0.13 0.22 -0.75 4.34 3.86 2mydA1 ARG 45 HB2 -0.26 0.00 0.08 -0.04 1.90 1.68 2mydA1 ARG 45 HB3 -0.23 0.01 0.05 -0.04 1.80 1.59 2mydA1 ARG 45 HG2 -1.19 -0.02 -0.15 -0.04 1.67 0.27 2mydA1 ARG 45 HG3 -1.42 -0.03 -0.22 -0.04 1.67 -0.04 2mydA1 ARG 45 HD2 -0.31 0.01 -0.00 -0.04 3.22 2.88 2mydA1 ARG 45 HD3 -0.77 0.03 -0.04 -0.04 3.22 2.39 2mydA1 PHE 46 H -0.03 0.30 -0.51 -0.55 8.34 7.55 2mydA1 PHE 46 HA -0.12 0.16 1.00 -0.75 4.62 4.90 2mydA1 PHE 46 HB2 -0.24 0.15 -0.03 -0.04 3.15 2.99 2mydA1 PHE 46 HB3 -0.32 -0.02 0.07 -0.04 3.06 2.75 2mydA1 PHE 46 HD2 -0.44 0.09 -0.04 -0.04 7.28 6.85 2mydA1 PHE 46 HE2 -0.25 -0.06 -0.17 -0.04 7.38 6.86 2mydA1 PHE 46 HZ -0.30 0.05 -0.06 -0.04 7.32 6.97 2mydA1 LYS 47 H 0.08 0.32 -0.10 -0.55 8.42 8.17 2mydA1 LYS 47 HA -0.03 0.10 0.29 -0.75 4.32 3.92 2mydA1 LYS 47 HB2 0.06 0.05 0.10 -0.04 1.87 2.04 2mydA1 LYS 47 HB3 0.03 -0.05 -0.10 -0.04 1.79 1.63 2mydA1 LYS 47 HG2 0.02 -0.04 -0.06 -0.04 1.46 1.34 2mydA1 LYS 47 HG3 0.05 0.34 -0.05 -0.04 1.46 1.76 2mydA1 LYS 47 HD2 0.02 -0.07 -0.01 -0.04 1.69 1.60 2mydA1 LYS 47 HD3 0.03 0.15 0.00 -0.04 1.68 1.82 2mydA1 LYS 47 HE2 0.02 -0.02 -0.01 -0.04 2.99 2.94 2mydA1 LYS 47 HE3 0.03 0.04 0.09 -0.04 2.99 3.12 2mydA1 HIS 48 H 0.16 0.04 -0.54 -0.55 8.41 7.53 2mydA1 HIS 48 HA 0.00 0.12 0.53 -0.75 4.63 4.52 2mydA1 HIS 48 HB2 0.01 -0.04 0.02 -0.04 3.26 3.21 2mydA1 HIS 48 HB3 0.01 0.01 -0.00 -0.04 3.20 3.18 2mydA1 HIS 48 HD2 0.02 -0.05 -0.18 -0.04 6.97 6.72 2mydA1 HIS 48 HE1 0.09 0.17 0.06 -0.04 7.75 8.03 2mydA1 LEU 49 H -0.38 0.51 -0.35 -0.55 8.37 7.59 2mydA1 LEU 49 HA -0.17 -0.08 0.40 -0.75 4.35 3.75 2mydA1 LEU 49 HB2 -0.23 0.17 0.12 -0.04 1.64 1.66 2mydA1 LEU 49 HB3 -0.15 -0.09 -0.05 -0.04 1.64 1.30 2mydA1 LEU 49 HG -0.81 -0.04 0.00 -0.04 1.64 0.75 2mydA1 LEU 49 HD13 -0.16 -0.01 0.06 -0.04 0.93 0.78 2mydA1 LEU 49 HD23 -0.10 -0.02 -0.16 -0.04 0.89 0.57 2mydA1 LYS 50 H -0.04 -0.03 0.21 -0.55 8.42 8.00 2mydA1 LYS 50 HA -0.04 0.30 0.91 -0.75 4.32 4.73 2mydA1 LYS 50 HB2 -0.01 -0.08 0.17 -0.04 1.87 1.90 2mydA1 LYS 50 HB3 -0.01 -0.04 0.10 -0.04 1.79 1.80 2mydA1 LYS 50 HG2 -0.02 0.15 -0.19 -0.04 1.46 1.37 2mydA1 LYS 50 HG3 0.00 0.11 -0.04 -0.04 1.46 1.49 2mydA1 LYS 50 HD2 0.00 -0.05 0.01 -0.04 1.69 1.61 2mydA1 LYS 50 HD3 -0.01 -0.04 0.03 -0.04 1.68 1.62 2mydA1 LYS 50 HE2 -0.00 0.04 -0.01 -0.04 2.99 2.98 2mydA1 LYS 50 HE3 0.01 0.04 -0.02 -0.04 2.99 2.98 2mydA1 THR 51 H -0.03 -0.01 0.15 -0.55 8.28 7.84 2mydA1 THR 51 HA -0.02 0.40 0.84 -0.75 4.39 4.85 2mydA1 THR 51 HB -0.02 -0.00 0.07 -0.04 4.32 4.33 2mydA1 THR 51 HG23 -0.01 0.05 -0.10 -0.04 1.22 1.11 2mydA1 GLU 52 H -0.02 0.23 0.17 -0.55 8.60 8.43 2mydA1 GLU 52 HA -0.02 0.15 0.26 -0.75 4.29 3.92 2mydA1 GLU 52 HB2 -0.02 0.10 0.12 -0.04 2.09 2.25 2mydA1 GLU 52 HB3 -0.02 -0.03 0.14 -0.04 1.99 2.04 2mydA1 GLU 52 HG2 -0.03 -0.01 -0.19 -0.04 2.34 2.07 2mydA1 GLU 52 HG3 -0.03 0.00 0.03 -0.04 2.34 2.30 2mydA1 ALA 53 H -0.02 0.10 -0.08 -0.55 8.40 7.85 2mydA1 ALA 53 HA -0.02 0.11 0.45 -0.75 4.34 4.12 2mydA1 ALA 53 HB3 -0.01 0.02 0.05 -0.04 1.41 1.43 2mydA1 GLU 54 H -0.02 0.04 -0.29 -0.55 8.60 7.79 2mydA1 GLU 54 HA -0.00 0.09 0.42 -0.75 4.29 4.04 2mydA1 GLU 54 HB2 -0.03 -0.02 0.16 -0.04 2.09 2.16 2mydA1 GLU 54 HB3 -0.02 0.06 0.02 -0.04 1.99 2.00 2mydA1 GLU 54 HG2 0.01 0.08 0.04 -0.04 2.34 2.44 2mydA1 GLU 54 HG3 -0.00 -0.05 0.04 -0.04 2.34 2.28 2mydA1 MET 55 H -0.04 0.40 -0.23 -0.55 8.47 8.05 2mydA1 MET 55 HA -0.08 0.01 0.48 -0.75 4.52 4.18 2mydA1 MET 55 HB2 -0.03 0.12 0.17 -0.04 2.15 2.36 2mydA1 MET 55 HB3 -0.05 -0.02 -0.06 -0.04 2.03 1.86 2mydA1 MET 55 HG2 -0.07 -0.01 -0.05 -0.04 2.63 2.46 2mydA1 MET 55 HG3 -0.05 0.06 -0.11 -0.04 2.56 2.42 2mydA1 MET 55 HE3 -0.04 0.02 -0.27 -0.04 2.10 1.77 2mydA1 LYS 56 H -0.04 0.65 0.02 -0.55 8.42 8.50 2mydA1 LYS 56 HA -0.04 0.03 0.46 -0.75 4.32 4.02 2mydA1 LYS 56 HB2 -0.03 0.04 0.18 -0.04 1.87 2.02 2mydA1 LYS 56 HB3 -0.03 -0.02 0.04 -0.04 1.79 1.74 2mydA1 LYS 56 HG2 -0.04 -0.01 0.02 -0.04 1.46 1.38 2mydA1 LYS 56 HG3 -0.04 -0.00 0.02 -0.04 1.46 1.39 2mydA1 LYS 56 HD2 -0.03 -0.05 -0.08 -0.04 1.69 1.49 2mydA1 LYS 56 HD3 -0.03 -0.01 -0.02 -0.04 1.68 1.58 2mydA1 LYS 56 HE2 -0.04 0.01 -0.05 -0.04 2.99 2.87 2mydA1 LYS 56 HE3 -0.03 -0.04 -0.06 -0.04 2.99 2.82 2mydA1 ALA 57 H -0.02 0.28 -0.51 -0.55 8.40 7.60 2mydA1 ALA 57 HA -0.00 0.05 0.17 -0.75 4.34 3.80 2mydA1 ALA 57 HB3 0.00 -0.00 0.09 -0.04 1.41 1.46 2mydA1 SER 58 H -0.01 0.41 -0.34 -0.55 8.46 7.97 2mydA1 SER 58 HA 0.05 0.01 0.45 -0.75 4.49 4.24 2mydA1 SER 58 HB2 0.03 0.12 0.16 -0.04 3.95 4.22 2mydA1 SER 58 HB3 -0.04 0.18 0.26 -0.04 3.93 4.29 2mydA1 GLU 59 H 0.06 0.20 0.29 -0.55 8.60 8.60 2mydA1 GLU 59 HA 0.04 0.14 0.51 -0.75 4.29 4.23 2mydA1 GLU 59 HB2 0.04 0.10 0.16 -0.04 2.09 2.35 2mydA1 GLU 59 HB3 0.06 -0.02 0.13 -0.04 1.99 2.12 2mydA1 GLU 59 HG2 0.04 0.03 0.03 -0.04 2.34 2.39 2mydA1 GLU 59 HG3 0.05 -0.05 -0.00 -0.04 2.34 2.30 2mydA1 ASP 60 H 0.13 0.09 -0.06 -0.55 8.40 8.02 2mydA1 ASP 60 HA 0.23 0.11 0.37 -0.75 4.63 4.58 2mydA1 ASP 60 HB2 0.16 0.01 0.09 -0.04 2.71 2.93 2mydA1 ASP 60 HB3 0.29 0.03 0.00 -0.04 2.70 2.98 2mydA1 LEU 61 H 0.13 0.07 -0.22 -0.55 8.37 7.80 2mydA1 LEU 61 HA -0.24 0.04 0.55 -0.75 4.35 3.95 2mydA1 LEU 61 HB2 -0.38 -0.03 0.12 -0.04 1.64 1.31 2mydA1 LEU 61 HB3 -0.13 0.24 0.14 -0.04 1.64 1.85 2mydA1 LEU 61 HG -0.23 0.03 -0.11 -0.04 1.64 1.29 2mydA1 LEU 61 HD13 -0.88 -0.03 0.02 -0.04 0.93 -0.00 2mydA1 LEU 61 HD23 -0.26 0.03 -0.00 -0.04 0.89 0.62 2mydA1 LYS 62 H 0.01 0.52 -0.15 -0.55 8.42 8.26 2mydA1 LYS 62 HA -0.01 0.01 0.37 -0.75 4.32 3.94 2mydA1 LYS 62 HB2 -0.00 0.13 0.11 -0.04 1.87 2.06 2mydA1 LYS 62 HB3 0.03 0.08 0.15 -0.04 1.79 2.01 2mydA1 LYS 62 HG2 0.01 -0.04 -0.15 -0.04 1.46 1.24 2mydA1 LYS 62 HG3 -0.00 -0.03 0.00 -0.04 1.46 1.39 2mydA1 LYS 62 HD2 -0.01 0.09 -0.03 -0.04 1.69 1.71 2mydA1 LYS 62 HD3 0.01 0.01 -0.01 -0.04 1.68 1.64 2mydA1 LYS 62 HE2 -0.00 -0.07 -0.05 -0.04 2.99 2.83 2mydA1 LYS 62 HE3 -0.02 -0.03 -0.11 -0.04 2.99 2.79 2mydA1 LYS 63 H 0.13 0.56 -0.20 -0.55 8.42 8.35 2mydA1 LYS 63 HA 0.04 -0.02 0.46 -0.75 4.32 4.04 2mydA1 LYS 63 HB2 0.18 0.12 0.22 -0.04 1.87 2.35 2mydA1 LYS 63 HB3 -0.00 -0.02 -0.11 -0.04 1.79 1.62 2mydA1 LYS 63 HG2 0.00 -0.04 0.04 -0.04 1.46 1.42 2mydA1 LYS 63 HG3 0.04 -0.01 0.05 -0.04 1.46 1.50 2mydA1 LYS 63 HD2 0.05 -0.02 -0.02 -0.04 1.69 1.66 2mydA1 LYS 63 HD3 0.11 -0.01 -0.03 -0.04 1.68 1.71 2mydA1 LYS 63 HE2 0.02 0.01 -0.02 -0.04 2.99 2.95 2mydA1 LYS 63 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 2mydA1 HIS 64 H 0.36 0.49 -0.20 -0.55 8.41 8.52 2mydA1 HIS 64 HA 0.12 0.02 0.62 -0.75 4.63 4.63 2mydA1 HIS 64 HB2 0.33 0.00 0.21 -0.04 3.26 3.76 2mydA1 HIS 64 HB3 0.24 0.00 0.11 -0.04 3.20 3.51 2mydA1 HIS 64 HD2 0.13 -0.01 0.01 -0.04 6.97 7.06 2mydA1 HIS 64 HE1 0.07 -0.04 -0.02 -0.04 7.75 7.72 2mydA1 GLY 65 H 0.09 0.61 -0.12 -0.55 8.43 8.46 2mydA1 GLY 65 HA2 0.04 0.01 0.34 -0.51 4.01 3.89 2mydA1 GLY 65 HA3 0.01 0.08 0.15 -0.51 4.01 3.74 2mydA1 VAL 66 H 0.04 0.45 -0.19 -0.55 8.24 7.99 2mydA1 VAL 66 HA 0.03 0.01 0.51 -0.75 4.13 3.92 2mydA1 VAL 66 HB 0.01 0.21 0.16 -0.04 2.12 2.46 2mydA1 VAL 66 HG13 0.02 -0.02 -0.09 -0.04 0.97 0.84 2mydA1 VAL 66 HG23 0.01 0.02 0.00 -0.04 0.95 0.95 2mydA1 THR 67 H 0.03 0.41 -0.21 -0.55 8.28 7.96 2mydA1 THR 67 HA 0.03 -0.01 0.30 -0.75 4.39 3.97 2mydA1 THR 67 HB 0.06 0.20 0.24 -0.04 4.32 4.77 2mydA1 THR 67 HG23 0.08 -0.02 -0.14 -0.04 1.22 1.10 2mydA1 VAL 68 H 0.11 0.59 -0.04 -0.55 8.24 8.35 2mydA1 VAL 68 HA 0.11 0.02 0.48 -0.75 4.13 3.99 2mydA1 VAL 68 HB 0.10 0.07 0.09 -0.04 2.12 2.35 2mydA1 VAL 68 HG13 0.11 -0.02 -0.12 -0.04 0.97 0.90 2mydA1 VAL 68 HG23 0.18 0.07 0.03 -0.04 0.95 1.19 2mydA1 LEU 69 H 0.10 0.60 -0.09 -0.55 8.37 8.43 2mydA1 LEU 69 HA 0.25 -0.00 0.52 -0.75 4.35 4.37 2mydA1 LEU 69 HB2 0.08 0.10 0.13 -0.04 1.64 1.91 2mydA1 LEU 69 HB3 0.16 -0.05 0.02 -0.04 1.64 1.72 2mydA1 LEU 69 HG 0.08 0.16 0.08 -0.04 1.64 1.91 2mydA1 LEU 69 HD13 -0.06 0.03 -0.09 -0.04 0.93 0.76 2mydA1 LEU 69 HD23 0.24 -0.03 -0.08 -0.04 0.89 0.99 2mydA1 THR 70 H 0.10 0.63 -0.24 -0.55 8.28 8.22 2mydA1 THR 70 HA 0.14 0.02 0.43 -0.75 4.39 4.23 2mydA1 THR 70 HB 0.06 0.16 0.16 -0.04 4.32 4.66 2mydA1 THR 70 HG23 0.05 -0.02 -0.08 -0.04 1.22 1.12 2mydA1 ALA 71 H 0.07 0.47 -0.11 -0.55 8.40 8.28 2mydA1 ALA 71 HA 0.02 0.02 0.39 -0.75 4.34 4.03 2mydA1 ALA 71 HB3 0.05 0.04 0.07 -0.04 1.41 1.53 2mydA1 LEU 72 H 0.01 0.54 -0.10 -0.55 8.37 8.27 2mydA1 LEU 72 HA -0.29 0.02 0.52 -0.75 4.35 3.83 2mydA1 LEU 72 HB2 -0.15 0.05 0.10 -0.04 1.64 1.60 2mydA1 LEU 72 HB3 -0.01 0.07 0.14 -0.04 1.64 1.79 2mydA1 LEU 72 HG -0.70 -0.03 -0.18 -0.04 1.64 0.69 2mydA1 LEU 72 HD13 -0.71 -0.01 0.03 -0.04 0.93 0.19 2mydA1 LEU 72 HD23 -0.06 0.00 -0.04 -0.04 0.89 0.75 2mydA1 GLY 73 H 0.05 0.68 -0.16 -0.55 8.43 8.44 2mydA1 GLY 73 HA2 -0.89 -0.04 0.36 -0.51 4.01 2.93 2mydA1 GLY 73 HA3 0.13 0.12 0.30 -0.51 4.01 4.05 2mydA1 ALA 74 H -0.04 0.50 -0.23 -0.55 8.40 8.08 2mydA1 ALA 74 HA -0.04 0.00 0.33 -0.75 4.34 3.87 2mydA1 ALA 74 HB3 -0.01 0.03 0.09 -0.04 1.41 1.48 2mydA1 ILE 75 H -0.15 0.40 -0.40 -0.55 8.25 7.56 2mydA1 ILE 75 HA -0.03 0.00 0.46 -0.75 4.18 3.86 2mydA1 ILE 75 HB -0.23 0.16 0.19 -0.04 1.89 1.97 2mydA1 ILE 75 HG12 -0.02 -0.10 -0.05 -0.04 1.49 1.28 2mydA1 ILE 75 HG13 -0.04 0.09 -0.01 -0.04 1.21 1.20 2mydA1 ILE 75 HG23 -0.09 -0.04 -0.13 -0.04 0.93 0.63 2mydA1 ILE 75 HD13 0.00 -0.01 -0.08 -0.04 0.88 0.76 2mydA1 LEU 76 H -0.32 0.66 0.03 -0.55 8.37 8.20 2mydA1 LEU 76 HA -0.04 -0.04 0.32 -0.75 4.35 3.83 2mydA1 LEU 76 HB2 -0.59 0.13 0.13 -0.04 1.64 1.28 2mydA1 LEU 76 HB3 -0.20 -0.06 -0.00 -0.04 1.64 1.34 2mydA1 LEU 76 HG -0.61 0.15 -0.02 -0.04 1.64 1.12 2mydA1 LEU 76 HD13 -1.11 -0.01 -0.07 -0.04 0.93 -0.31 2mydA1 LEU 76 HD23 -0.06 -0.03 -0.05 -0.04 0.89 0.71 2mydA1 LYS 77 H -0.19 0.51 -0.35 -0.55 8.42 7.84 2mydA1 LYS 77 HA -0.16 0.03 0.25 -0.75 4.32 3.68 2mydA1 LYS 77 HB2 -0.09 0.14 0.05 -0.04 1.87 1.92 2mydA1 LYS 77 HB3 -0.07 -0.04 0.07 -0.04 1.79 1.71 2mydA1 LYS 77 HG2 -0.02 -0.05 -0.00 -0.04 1.46 1.35 2mydA1 LYS 77 HG3 -0.09 -0.01 -0.01 -0.04 1.46 1.31 2mydA1 LYS 77 HD2 -0.01 0.04 -0.09 -0.04 1.69 1.59 2mydA1 LYS 77 HD3 0.01 -0.04 -0.03 -0.04 1.68 1.58 2mydA1 LYS 77 HE2 0.15 -0.02 -0.06 -0.04 2.99 3.01 2mydA1 LYS 77 HE3 0.14 -0.00 -0.08 -0.04 2.99 3.00 2mydA1 LYS 78 H -0.16 0.48 -0.54 -0.55 8.42 7.64 2mydA1 LYS 78 HA -0.12 0.10 0.56 -0.75 4.32 4.11 2mydA1 LYS 78 HB2 -0.04 0.12 -0.09 -0.04 1.87 1.82 2mydA1 LYS 78 HB3 -0.03 -0.06 -0.19 -0.04 1.79 1.47 2mydA1 LYS 78 HG2 -0.04 0.31 0.07 -0.04 1.46 1.76 2mydA1 LYS 78 HG3 0.02 -0.16 -0.00 -0.04 1.46 1.27 2mydA1 LYS 78 HD2 -0.01 0.05 0.08 -0.04 1.69 1.76 2mydA1 LYS 78 HD3 -0.06 0.02 0.01 -0.04 1.68 1.61 2mydA1 LYS 78 HE2 -0.03 0.03 -0.03 -0.04 2.99 2.91 2mydA1 LYS 78 HE3 -0.01 -0.04 -0.01 -0.04 2.99 2.89 2mydA1 LYS 79 H -0.58 0.51 -0.36 -0.55 8.42 7.44 2mydA1 LYS 79 HA -2.62 0.06 0.34 -0.75 4.32 1.34 2mydA1 LYS 79 HB2 -0.52 0.08 -0.05 -0.04 1.87 1.34 2mydA1 LYS 79 HB3 -1.63 -0.06 0.15 -0.04 1.79 0.21 2mydA1 LYS 79 HG2 -0.96 -0.06 0.02 -0.04 1.46 0.42 2mydA1 LYS 79 HG3 -0.59 0.12 -0.11 -0.04 1.46 0.84 2mydA1 LYS 79 HD2 -0.18 0.01 -0.04 -0.04 1.69 1.44 2mydA1 LYS 79 HD3 -0.25 0.03 -0.08 -0.04 1.68 1.34 2mydA1 LYS 79 HE2 -0.24 -0.01 -0.00 -0.04 2.99 2.70 2mydA1 LYS 79 HE3 -0.03 -0.06 -0.02 -0.04 2.99 2.84 2mydA1 GLY 80 H -0.28 0.17 -0.23 -0.55 8.43 7.54 2mydA1 GLY 80 HA2 -0.14 -0.02 0.26 -0.51 4.01 3.60 2mydA1 GLY 80 HA3 -0.15 0.15 0.47 -0.51 4.01 3.97 2mydA1 HIS 81 H -0.21 0.65 -0.63 -0.55 8.41 7.67 2mydA1 HIS 81 HA -0.19 0.08 0.52 -0.75 4.63 4.29 2mydA1 HIS 81 HB2 -0.14 0.14 0.24 -0.04 3.26 3.46 2mydA1 HIS 81 HB3 -0.09 -0.09 0.19 -0.04 3.20 3.16 2mydA1 HIS 81 HD2 -0.07 -0.05 0.01 -0.04 6.97 6.81 2mydA1 HIS 81 HE1 -0.09 -0.02 0.07 -0.04 7.75 7.66 2mydA1 HIS 82 H -0.54 0.42 -0.10 -0.55 8.41 7.64 2mydA1 HIS 82 HA -0.00 0.23 0.54 -0.75 4.63 4.65 2mydA1 HIS 82 HB2 0.02 -0.05 0.12 -0.04 3.26 3.31 2mydA1 HIS 82 HB3 -0.03 0.10 -0.15 -0.04 3.20 3.07 2mydA1 HIS 82 HD2 0.03 -0.05 -0.30 -0.04 6.97 6.60 2mydA1 HIS 82 HE1 0.12 -0.01 -0.12 -0.04 7.75 7.70 2mydA1 GLU 83 H 0.05 0.23 -0.20 -0.55 8.60 8.13 2mydA1 GLU 83 HA 0.13 0.08 0.27 -0.75 4.29 4.01 2mydA1 GLU 83 HB2 0.04 -0.02 0.12 -0.04 2.09 2.19 2mydA1 GLU 83 HB3 0.04 0.05 0.00 -0.04 1.99 2.05 2mydA1 GLU 83 HG2 0.02 0.05 0.03 -0.04 2.34 2.40 2mydA1 GLU 83 HG3 0.03 0.02 0.05 -0.04 2.34 2.39 2mydA1 ALA 84 H 0.05 0.16 -0.04 -0.55 8.40 8.02 2mydA1 ALA 84 HA 0.03 0.08 0.34 -0.75 4.34 4.04 2mydA1 ALA 84 HB3 0.02 0.03 0.04 -0.04 1.41 1.46 2mydA1 GLU 85 H 0.07 0.12 -0.44 -0.55 8.60 7.80 2mydA1 GLU 85 HA 0.04 0.11 0.47 -0.75 4.29 4.15 2mydA1 GLU 85 HB2 0.06 0.05 0.06 -0.04 2.09 2.22 2mydA1 GLU 85 HB3 0.03 0.02 -0.00 -0.04 1.99 1.99 2mydA1 GLU 85 HG2 0.01 0.07 -0.15 -0.04 2.34 2.24 2mydA1 GLU 85 HG3 0.02 0.00 -0.06 -0.04 2.34 2.26 2mydA1 LEU 86 H 0.07 0.41 -0.07 -0.55 8.37 8.23 2mydA1 LEU 86 HA 0.04 0.04 0.15 -0.75 4.35 3.82 2mydA1 LEU 86 HB2 -0.02 0.08 0.08 -0.04 1.64 1.74 2mydA1 LEU 86 HB3 0.06 0.04 0.09 -0.04 1.64 1.79 2mydA1 LEU 86 HG -0.08 -0.05 0.02 -0.04 1.64 1.49 2mydA1 LEU 86 HD13 -0.26 0.01 -0.02 -0.04 0.93 0.62 2mydA1 LEU 86 HD23 -0.03 -0.02 -0.28 -0.04 0.89 0.52 2mydA1 LYS 87 H 0.05 0.44 -0.05 -0.55 8.42 8.30 2mydA1 LYS 87 HA 0.03 -0.02 0.20 -0.75 4.32 3.77 2mydA1 LYS 87 HB2 0.03 0.02 0.11 -0.04 1.87 1.99 2mydA1 LYS 87 HB3 0.03 0.11 0.10 -0.04 1.79 1.99 2mydA1 LYS 87 HG2 0.02 0.02 -0.16 -0.04 1.46 1.29 2mydA1 LYS 87 HG3 0.02 -0.07 -0.05 -0.04 1.46 1.32 2mydA1 LYS 87 HD2 0.02 -0.02 -0.01 -0.04 1.69 1.64 2mydA1 LYS 87 HD3 0.02 0.00 -0.02 -0.04 1.68 1.64 2mydA1 LYS 87 HE2 0.01 0.01 -0.04 -0.04 2.99 2.93 2mydA1 LYS 87 HE3 0.01 0.00 -0.03 -0.04 2.99 2.93 2mydA1 PRO 88 HA 0.03 0.04 0.46 -0.51 4.44 4.45 2mydA1 PRO 88 HB2 0.05 0.06 0.05 -0.04 2.28 2.40 2mydA1 PRO 88 HB3 0.04 -0.00 0.10 -0.04 2.02 2.12 2mydA1 PRO 88 HG2 0.04 0.10 0.09 -0.04 2.03 2.21 2mydA1 PRO 88 HG3 0.03 -0.01 0.07 -0.04 2.03 2.07 2mydA1 PRO 88 HD2 0.04 0.25 -0.40 -0.04 3.68 3.52 2mydA1 PRO 88 HD3 0.03 0.08 0.04 -0.04 3.65 3.76 2mydA1 LEU 89 H 0.06 0.36 -0.31 -0.55 8.37 7.93 2mydA1 LEU 89 HA 0.18 -0.00 0.31 -0.75 4.35 4.08 2mydA1 LEU 89 HB2 0.07 0.15 0.14 -0.04 1.64 1.96 2mydA1 LEU 89 HB3 0.04 0.08 0.13 -0.04 1.64 1.85 2mydA1 LEU 89 HG 0.09 -0.03 0.01 -0.04 1.64 1.67 2mydA1 LEU 89 HD13 0.12 0.00 -0.05 -0.04 0.93 0.96 2mydA1 LEU 89 HD23 -0.25 -0.03 -0.11 -0.04 0.89 0.46 2mydA1 ALA 90 H 0.04 0.59 0.04 -0.55 8.40 8.52 2mydA1 ALA 90 HA 0.17 0.01 0.49 -0.75 4.34 4.25 2mydA1 ALA 90 HB3 0.09 0.01 0.01 -0.04 1.41 1.48 2mydA1 GLN 91 H 0.01 0.57 -0.15 -0.55 8.47 8.35 2mydA1 GLN 91 HA -0.12 0.05 0.62 -0.75 4.36 4.16 2mydA1 GLN 91 HB2 -0.01 0.13 0.20 -0.04 2.15 2.43 2mydA1 GLN 91 HB3 -0.05 -0.04 0.05 -0.04 2.02 1.93 2mydA1 GLN 91 HG2 -0.03 -0.02 0.04 -0.04 2.40 2.34 2mydA1 GLN 91 HG3 -0.01 0.06 0.06 -0.04 2.39 2.47 2mydA1 GLN 91 HE21 -0.00 -0.04 -0.03 -0.04 6.97 6.86 2mydA1 GLN 91 HE22 -0.01 0.02 0.02 -0.04 7.69 7.67 2mydA1 SER 92 H 0.02 0.61 -0.02 -0.55 8.46 8.53 2mydA1 SER 92 HA -0.22 0.01 0.31 -0.75 4.49 3.83 2mydA1 SER 92 HB2 -0.22 -0.05 0.06 -0.04 3.95 3.70 2mydA1 SER 92 HB3 -0.01 0.04 0.12 -0.04 3.93 4.03 2mydA1 HIS 93 H 0.25 0.66 -0.05 -0.55 8.41 8.74 2mydA1 HIS 93 HA 0.10 -0.02 0.49 -0.75 4.63 4.44 2mydA1 HIS 93 HB2 0.15 0.09 0.15 -0.04 3.26 3.61 2mydA1 HIS 93 HB3 0.18 0.00 0.07 -0.04 3.20 3.40 2mydA1 HIS 93 HD2 0.16 0.01 -0.04 -0.04 6.97 7.06 2mydA1 HIS 93 HE1 0.17 -0.03 -0.02 -0.04 7.75 7.83 2mydA1 ALA 94 H -0.26 0.55 -0.26 -0.55 8.40 7.89 2mydA1 ALA 94 HA -0.79 0.07 0.38 -0.75 4.34 3.25 2mydA1 ALA 94 HB3 -1.10 -0.02 0.06 -0.04 1.41 0.32 2mydA1 THR 95 H -0.43 0.57 -0.00 -0.55 8.28 7.87 2mydA1 THR 95 HA -0.61 0.20 0.47 -0.75 4.39 3.69 2mydA1 THR 95 HB -0.15 -0.03 0.05 -0.04 4.32 4.15 2mydA1 THR 95 HG23 -0.38 0.02 0.02 -0.04 1.22 0.83 2mydA1 LYS 96 H -0.35 0.37 0.13 -0.55 8.42 8.01 2mydA1 LYS 96 HA -0.18 0.13 0.64 -0.75 4.32 4.15 2mydA1 LYS 96 HB2 -0.24 -0.06 0.07 -0.04 1.87 1.59 2mydA1 LYS 96 HB3 -0.61 0.06 0.28 -0.04 1.79 1.47 2mydA1 LYS 96 HG2 -0.28 -0.07 0.01 -0.04 1.46 1.08 2mydA1 LYS 96 HG3 -0.32 0.05 -0.17 -0.04 1.46 0.98 2mydA1 LYS 96 HD2 -0.06 -0.01 0.00 -0.04 1.69 1.58 2mydA1 LYS 96 HD3 -0.11 0.05 0.06 -0.04 1.68 1.64 2mydA1 LYS 96 HE2 -0.03 -0.02 0.00 -0.04 2.99 2.90 2mydA1 LYS 96 HE3 -0.07 -0.01 0.00 -0.04 2.99 2.87 2mydA1 HIS 97 H -0.57 0.58 0.18 -0.55 8.41 8.06 2mydA1 HIS 97 HA -0.14 0.08 0.24 -0.75 4.63 4.06 2mydA1 HIS 97 HB2 -0.26 -0.00 0.07 -0.04 3.26 3.03 2mydA1 HIS 97 HB3 -0.23 0.00 0.03 -0.04 3.20 2.96 2mydA1 HIS 97 HD2 -1.19 -0.04 -0.21 -0.04 6.97 5.48 2mydA1 HIS 97 HE1 -0.08 -0.03 -0.04 -0.04 7.75 7.57 2mydA1 LYS 98 H -0.15 0.08 -0.52 -0.55 8.42 7.27 2mydA1 LYS 98 HA -0.08 0.18 0.23 -0.75 4.32 3.89 2mydA1 LYS 98 HB2 -0.02 0.08 -0.51 -0.04 1.87 1.38 2mydA1 LYS 98 HB3 -0.00 -0.09 0.29 -0.04 1.79 1.95 2mydA1 LYS 98 HG2 0.02 -0.10 0.00 -0.04 1.46 1.34 2mydA1 LYS 98 HG3 0.05 0.02 0.02 -0.04 1.46 1.50 2mydA1 LYS 98 HD2 -0.05 0.06 -0.34 -0.04 1.69 1.32 2mydA1 LYS 98 HD3 0.01 -0.11 -0.04 -0.04 1.68 1.51 2mydA1 LYS 98 HE2 0.10 0.10 0.07 -0.04 2.99 3.21 2mydA1 LYS 98 HE3 -0.10 0.15 0.03 -0.04 2.99 3.04 2mydA1 ILE 99 H 0.03 0.64 0.09 -0.55 8.25 8.46 2mydA1 ILE 99 HA -0.02 0.15 0.50 -0.75 4.18 4.06 2mydA1 ILE 99 HB 0.28 -0.07 0.06 -0.04 1.89 2.12 2mydA1 ILE 99 HG12 0.15 -0.01 -0.06 -0.04 1.49 1.53 2mydA1 ILE 99 HG13 0.33 -0.09 -0.07 -0.04 1.21 1.34 2mydA1 ILE 99 HG23 0.24 0.02 -0.18 -0.04 0.93 0.97 2mydA1 ILE 99 HD13 0.05 0.04 -0.31 -0.04 0.88 0.62 2mydA1 PRO 100 HA 0.03 0.52 0.46 -0.51 4.44 4.93 2mydA1 PRO 100 HB2 -0.37 -0.26 0.01 -0.04 2.28 1.62 2mydA1 PRO 100 HB3 -0.16 0.03 0.15 -0.04 2.02 1.99 2mydA1 PRO 100 HG2 -0.96 -0.03 0.08 -0.04 2.03 1.08 2mydA1 PRO 100 HG3 -0.27 0.13 0.10 -0.04 2.03 1.95 2mydA1 PRO 100 HD2 -1.10 -0.01 0.21 -0.04 3.68 2.74 2mydA1 PRO 100 HD3 -0.28 0.56 0.36 -0.04 3.65 4.25 2mydA1 ILE 101 H -0.08 0.10 0.23 -0.55 8.25 7.96 2mydA1 ILE 101 HA -0.27 0.13 0.39 -0.75 4.18 3.67 2mydA1 ILE 101 HB -0.16 -0.04 0.17 -0.04 1.89 1.83 2mydA1 ILE 101 HG12 -0.50 0.08 0.13 -0.04 1.49 1.15 2mydA1 ILE 101 HG13 -0.33 -0.01 0.07 -0.04 1.21 0.89 2mydA1 ILE 101 HG23 -0.20 0.01 -0.05 -0.04 0.93 0.65 2mydA1 ILE 101 HD13 -0.85 0.04 -0.06 -0.04 0.88 -0.03 2mydA1 LYS 102 H -0.16 0.10 -0.24 -0.55 8.42 7.57 2mydA1 LYS 102 HA -0.24 0.05 0.19 -0.75 4.32 3.58 2mydA1 LYS 102 HB2 -0.12 0.02 0.07 -0.04 1.87 1.79 2mydA1 LYS 102 HB3 -0.13 0.04 0.00 -0.04 1.79 1.66 2mydA1 LYS 102 HG2 -0.08 0.05 -0.06 -0.04 1.46 1.34 2mydA1 LYS 102 HG3 -0.92 -0.03 -0.11 -0.04 1.46 0.35 2mydA1 LYS 102 HD2 -0.15 -0.04 0.02 -0.04 1.69 1.48 2mydA1 LYS 102 HD3 -0.04 0.03 -0.00 -0.04 1.68 1.63 2mydA1 LYS 102 HE2 0.13 0.04 -0.02 -0.04 2.99 3.10 2mydA1 LYS 102 HE3 -0.05 -0.02 -0.02 -0.04 2.99 2.86 2mydA1 TYR 103 H -0.05 0.32 -0.34 -0.55 8.29 7.67 2mydA1 TYR 103 HA -0.32 0.03 0.47 -0.75 4.56 3.98 2mydA1 TYR 103 HB2 0.04 0.24 -0.03 -0.04 3.06 3.27 2mydA1 TYR 103 HB3 0.14 -0.03 -0.05 -0.04 2.98 3.00 2mydA1 TYR 103 HD2 0.01 -0.07 -0.08 -0.04 7.15 6.96 2mydA1 TYR 103 HE2 0.16 0.04 -0.03 -0.04 6.85 6.97 2mydA1 LEU 104 H -0.03 0.40 -0.25 -0.55 8.37 7.94 2mydA1 LEU 104 HA 0.10 0.03 0.48 -0.75 4.35 4.21 2mydA1 LEU 104 HB2 -0.12 0.12 0.15 -0.04 1.64 1.76 2mydA1 LEU 104 HB3 -0.01 -0.06 0.06 -0.04 1.64 1.60 2mydA1 LEU 104 HG -0.04 0.12 -0.03 -0.04 1.64 1.65 2mydA1 LEU 104 HD13 -0.33 -0.01 -0.03 -0.04 0.93 0.51 2mydA1 LEU 104 HD23 0.06 -0.01 -0.07 -0.04 0.89 0.84 2mydA1 GLU 105 H -0.14 0.34 -0.23 -0.55 8.60 8.02 2mydA1 GLU 105 HA -0.00 0.02 0.39 -0.75 4.29 3.95 2mydA1 GLU 105 HB2 -0.11 -0.04 0.06 -0.04 2.09 1.96 2mydA1 GLU 105 HB3 -0.28 0.30 0.20 -0.04 1.99 2.17 2mydA1 GLU 105 HG2 0.02 0.01 -0.22 -0.04 2.34 2.11 2mydA1 GLU 105 HG3 0.00 -0.04 0.01 -0.04 2.34 2.27 2mydA1 PHE 106 H -0.34 0.41 -0.07 -0.55 8.34 7.78 2mydA1 PHE 106 HA -0.11 0.01 0.40 -0.75 4.62 4.17 2mydA1 PHE 106 HB2 -0.11 0.13 0.14 -0.04 3.15 3.27 2mydA1 PHE 106 HB3 -0.29 -0.01 -0.02 -0.04 3.06 2.70 2mydA1 PHE 106 HD2 -0.32 -0.02 -0.01 -0.04 7.28 6.88 2mydA1 PHE 106 HE2 -0.04 -0.02 -0.06 -0.04 7.38 7.22 2mydA1 PHE 106 HZ 0.04 -0.02 -0.05 -0.04 7.32 7.25 2mydA1 ILE 107 H 0.15 0.62 -0.15 -0.55 8.25 8.32 2mydA1 ILE 107 HA 0.12 0.04 0.46 -0.75 4.18 4.06 2mydA1 ILE 107 HB 0.16 0.07 0.07 -0.04 1.89 2.14 2mydA1 ILE 107 HG12 0.09 -0.06 -0.04 -0.04 1.49 1.44 2mydA1 ILE 107 HG13 0.06 -0.01 0.01 -0.04 1.21 1.23 2mydA1 ILE 107 HG23 0.15 0.01 0.01 -0.04 0.93 1.06 2mydA1 ILE 107 HD13 0.11 0.00 -0.07 -0.04 0.88 0.88 2mydA1 SER 108 H 0.11 0.62 -0.17 -0.55 8.46 8.47 2mydA1 SER 108 HA 0.10 -0.03 0.40 -0.75 4.49 4.21 2mydA1 SER 108 HB2 0.09 0.20 0.12 -0.04 3.95 4.32 2mydA1 SER 108 HB3 0.09 -0.09 -0.06 -0.04 3.93 3.83 2mydA1 GLU 109 H 0.13 0.52 -0.22 -0.55 8.60 8.48 2mydA1 GLU 109 HA 0.13 -0.00 0.52 -0.75 4.29 4.18 2mydA1 GLU 109 HB2 0.17 0.16 0.16 -0.04 2.09 2.54 2mydA1 GLU 109 HB3 0.13 -0.06 0.06 -0.04 1.99 2.09 2mydA1 GLU 109 HG2 0.12 0.20 0.04 -0.04 2.34 2.67 2mydA1 GLU 109 HG3 0.14 -0.03 -0.00 -0.04 2.34 2.41 2mydA1 ALA 110 H 0.12 0.47 -0.21 -0.55 8.40 8.23 2mydA1 ALA 110 HA 0.10 -0.01 0.26 -0.75 4.34 3.94 2mydA1 ALA 110 HB3 0.06 0.05 0.11 -0.04 1.41 1.58 2mydA1 ILE 111 H 0.11 0.56 -0.17 -0.55 8.25 8.20 2mydA1 ILE 111 HA 0.09 -0.01 0.40 -0.75 4.18 3.90 2mydA1 ILE 111 HB 0.11 0.15 0.16 -0.04 1.89 2.28 2mydA1 ILE 111 HG12 0.11 -0.07 -0.01 -0.04 1.49 1.47 2mydA1 ILE 111 HG13 0.09 0.33 0.04 -0.04 1.21 1.63 2mydA1 ILE 111 HG23 0.18 -0.02 -0.09 -0.04 0.93 0.96 2mydA1 ILE 111 HD13 0.09 -0.03 -0.08 -0.04 0.88 0.83 2mydA1 ILE 112 H 0.14 0.53 -0.18 -0.55 8.25 8.19 2mydA1 ILE 112 HA 0.14 0.00 0.30 -0.75 4.18 3.88 2mydA1 ILE 112 HB 0.16 0.11 0.17 -0.04 1.89 2.29 2mydA1 ILE 112 HG12 0.32 -0.05 -0.01 -0.04 1.49 1.71 2mydA1 ILE 112 HG13 0.18 0.01 -0.02 -0.04 1.21 1.33 2mydA1 ILE 112 HG23 0.26 -0.02 -0.09 -0.04 0.93 1.05 2mydA1 ILE 112 HD13 0.12 -0.01 -0.08 -0.04 0.88 0.87 2mydA1 HIS 113 H 0.21 0.58 -0.14 -0.55 8.41 8.51 2mydA1 HIS 113 HA 0.12 -0.01 0.33 -0.75 4.63 4.32 2mydA1 HIS 113 HB2 0.06 0.08 0.12 -0.04 3.26 3.48 2mydA1 HIS 113 HB3 0.04 0.12 0.16 -0.04 3.20 3.48 2mydA1 HIS 113 HD2 0.01 0.01 -0.10 -0.04 6.97 6.85 2mydA1 HIS 113 HE1 0.04 -0.01 -0.01 -0.04 7.75 7.72 2mydA1 VAL 114 H 0.09 0.52 -0.21 -0.55 8.24 8.09 2mydA1 VAL 114 HA -0.05 0.00 0.13 -0.75 4.13 3.46 2mydA1 VAL 114 HB 0.03 0.11 0.13 -0.04 2.12 2.35 2mydA1 VAL 114 HG13 -0.04 -0.01 -0.07 -0.04 0.97 0.81 2mydA1 VAL 114 HG23 0.05 -0.00 -0.14 -0.04 0.95 0.82 2mydA1 LEU 115 H -0.07 0.62 -0.06 -0.55 8.37 8.33 2mydA1 LEU 115 HA -0.03 -0.02 0.34 -0.75 4.35 3.89 2mydA1 LEU 115 HB2 -0.86 0.09 0.03 -0.04 1.64 0.87 2mydA1 LEU 115 HB3 -1.03 -0.05 -0.05 -0.04 1.64 0.47 2mydA1 LEU 115 HG -0.10 0.27 0.01 -0.04 1.64 1.78 2mydA1 LEU 115 HD13 -0.11 -0.03 -0.08 -0.04 0.93 0.67 2mydA1 LEU 115 HD23 -0.12 -0.04 -0.06 -0.04 0.89 0.64 2mydA1 HIS 116 H 0.03 0.52 -0.30 -0.55 8.41 8.12 2mydA1 HIS 116 HA 0.29 0.05 0.46 -0.75 4.63 4.68 2mydA1 HIS 116 HB2 0.32 0.01 0.09 -0.04 3.26 3.64 2mydA1 HIS 116 HB3 -0.02 0.10 0.17 -0.04 3.20 3.40 2mydA1 HIS 116 HD2 -0.04 0.01 -0.08 -0.04 6.97 6.81 2mydA1 HIS 116 HE1 0.04 -0.07 0.02 -0.04 7.75 7.70 2mydA1 SER 117 H -0.12 0.50 -0.08 -0.55 8.46 8.22 2mydA1 SER 117 HA -0.17 -0.02 0.19 -0.75 4.49 3.73 2mydA1 SER 117 HB2 -0.14 0.10 0.14 -0.04 3.95 4.00 2mydA1 SER 117 HB3 -0.12 -0.08 -0.02 -0.04 3.93 3.67 2mydA1 ARG 118 H -0.20 0.55 -0.09 -0.55 8.46 8.17 2mydA1 ARG 118 HA -0.31 0.10 0.67 -0.75 4.34 4.04 2mydA1 ARG 118 HB2 -0.34 0.08 0.05 -0.04 1.90 1.65 2mydA1 ARG 118 HB3 -0.73 -0.06 0.03 -0.04 1.80 0.99 2mydA1 ARG 118 HG2 -0.30 -0.03 -0.05 -0.04 1.67 1.26 2mydA1 ARG 118 HG3 -0.25 0.06 0.00 -0.04 1.67 1.44 2mydA1 ARG 118 HD2 -0.74 -0.01 -0.08 -0.04 3.22 2.35 2mydA1 ARG 118 HD3 -0.72 -0.01 -0.04 -0.04 3.22 2.41 2mydA1 HIS 119 H -0.14 0.39 -0.30 -0.55 8.41 7.82 2mydA1 HIS 119 HA -0.03 0.12 0.77 -0.75 4.63 4.74 2mydA1 HIS 119 HB2 -0.05 0.14 0.08 -0.04 3.26 3.39 2mydA1 HIS 119 HB3 0.01 -0.16 0.05 -0.04 3.20 3.06 2mydA1 HIS 119 HD2 -0.07 0.01 -0.07 -0.04 6.97 6.78 2mydA1 HIS 119 HE1 0.02 0.02 -0.15 -0.04 7.75 7.60 2mydA1 PRO 120 HA -0.04 0.14 0.17 -0.51 4.44 4.20 2mydA1 PRO 120 HB2 -0.04 -0.04 0.05 -0.04 2.28 2.21 2mydA1 PRO 120 HB3 -0.18 0.07 0.11 -0.04 2.02 1.97 2mydA1 PRO 120 HG2 -0.05 -0.05 0.06 -0.04 2.03 1.95 2mydA1 PRO 120 HG3 -0.11 0.10 0.05 -0.04 2.03 2.02 2mydA1 PRO 120 HD2 -0.07 0.12 -0.15 -0.04 3.68 3.53 2mydA1 PRO 120 HD3 -0.15 0.30 -0.22 -0.04 3.65 3.54 2mydA1 GLY 121 H 0.04 0.17 -0.13 -0.55 8.43 7.97 2mydA1 GLY 121 HA2 0.05 0.03 0.19 -0.51 4.01 3.77 2mydA1 GLY 121 HA3 0.06 0.04 0.27 -0.51 4.01 3.87 2mydA1 ASP 122 H 0.16 0.45 -0.29 -0.55 8.40 8.17 2mydA1 ASP 122 HA 0.15 0.17 1.01 -0.75 4.63 5.21 2mydA1 ASP 122 HB2 0.14 0.08 0.00 -0.04 2.71 2.90 2mydA1 ASP 122 HB3 0.24 -0.05 0.12 -0.04 2.70 2.96 2mydA1 PHE 123 H 0.21 0.50 -0.38 -0.55 8.34 8.11 2mydA1 PHE 123 HA 0.09 0.08 0.85 -0.75 4.62 4.89 2mydA1 PHE 123 HB2 0.11 0.09 -0.21 -0.04 3.15 3.10 2mydA1 PHE 123 HB3 0.10 -0.00 -0.02 -0.04 3.06 3.10 2mydA1 PHE 123 HD2 0.16 0.05 -0.07 -0.04 7.28 7.39 2mydA1 PHE 123 HE2 0.10 0.03 -0.06 -0.04 7.38 7.40 2mydA1 PHE 123 HZ 0.09 -0.04 -0.01 -0.04 7.32 7.32 2mydA1 GLY 124 H 0.01 0.07 -0.17 -0.55 8.43 7.80 2mydA1 GLY 124 HA2 0.02 0.22 0.55 -0.51 4.01 4.29 2mydA1 GLY 124 HA3 -0.01 -0.01 0.31 -0.51 4.01 3.78 2mydA1 ALA 125 H -0.05 0.19 0.15 -0.55 8.40 8.14 2mydA1 ALA 125 HA -0.14 0.13 0.12 -0.75 4.34 3.70 2mydA1 ALA 125 HB3 -0.05 0.04 0.12 -0.04 1.41 1.48 2mydA1 ASP 126 H -0.07 0.06 -0.22 -0.55 8.40 7.62 2mydA1 ASP 126 HA -0.07 0.09 0.26 -0.75 4.63 4.16 2mydA1 ASP 126 HB2 -0.04 0.04 0.03 -0.04 2.71 2.70 2mydA1 ASP 126 HB3 -0.04 0.03 0.06 -0.04 2.70 2.71 2mydA1 ALA 127 H -0.11 0.07 -0.19 -0.55 8.40 7.62 2mydA1 ALA 127 HA -0.05 0.02 0.49 -0.75 4.34 4.05 2mydA1 ALA 127 HB3 -0.07 0.05 0.01 -0.04 1.41 1.35 2mydA1 GLN 128 H -0.54 0.66 -0.18 -0.55 8.47 7.86 2mydA1 GLN 128 HA -0.58 0.04 0.55 -0.75 4.36 3.62 2mydA1 GLN 128 HB2 -0.61 0.13 -0.04 -0.04 2.15 1.59 2mydA1 GLN 128 HB3 -0.26 0.03 0.01 -0.04 2.02 1.76 2mydA1 GLN 128 HG2 -0.06 -0.04 -0.25 -0.04 2.40 2.00 2mydA1 GLN 128 HG3 0.01 -0.01 -0.02 -0.04 2.39 2.34 2mydA1 GLN 128 HE21 -0.06 0.00 -0.05 -0.04 6.97 6.83 2mydA1 GLN 128 HE22 -0.00 -0.02 -0.06 -0.04 7.69 7.56 2mydA1 GLY 129 H -0.15 0.62 -0.16 -0.55 8.43 8.20 2mydA1 GLY 129 HA2 -0.06 0.03 0.46 -0.51 4.01 3.92 2mydA1 GLY 129 HA3 -0.08 0.07 0.33 -0.51 4.01 3.82 2mydA1 ALA 130 H -0.09 0.46 -0.11 -0.55 8.40 8.12 2mydA1 ALA 130 HA -0.14 -0.01 0.37 -0.75 4.34 3.81 2mydA1 ALA 130 HB3 -0.08 0.05 0.12 -0.04 1.41 1.46 2mydA1 MET 131 H 0.01 0.57 -0.19 -0.55 8.47 8.32 2mydA1 MET 131 HA 0.04 -0.00 0.51 -0.75 4.52 4.32 2mydA1 MET 131 HB2 0.35 0.05 0.11 -0.04 2.15 2.62 2mydA1 MET 131 HB3 0.31 0.10 0.18 -0.04 2.03 2.58 2mydA1 MET 131 HG2 0.30 0.03 -0.04 -0.04 2.63 2.87 2mydA1 MET 131 HG3 0.17 -0.04 -0.13 -0.04 2.56 2.52 2mydA1 MET 131 HE3 0.31 0.01 0.01 -0.04 2.10 2.39 2mydA1 ASN 132 H 0.02 0.59 -0.17 -0.55 8.53 8.42 2mydA1 ASN 132 HA 0.05 0.01 0.27 -0.75 4.76 4.34 2mydA1 ASN 132 HB2 0.02 0.09 0.12 -0.04 2.88 3.07 2mydA1 ASN 132 HB3 -0.01 0.12 0.13 -0.04 2.79 2.98 2mydA1 ASN 132 HD21 0.00 -0.03 -0.07 -0.04 7.03 6.89 2mydA1 ASN 132 HD22 -0.01 0.04 -0.11 -0.04 7.74 7.61 2mydA1 LYS 133 H -0.06 0.52 -0.18 -0.55 8.42 8.14 2mydA1 LYS 133 HA -0.05 0.02 0.47 -0.75 4.32 4.00 2mydA1 LYS 133 HB2 -0.17 0.11 0.16 -0.04 1.87 1.93 2mydA1 LYS 133 HB3 -0.16 -0.04 -0.05 -0.04 1.79 1.50 2mydA1 LYS 133 HG2 -0.07 -0.03 0.03 -0.04 1.46 1.35 2mydA1 LYS 133 HG3 -0.07 0.12 0.06 -0.04 1.46 1.53 2mydA1 LYS 133 HD2 -0.07 -0.02 -0.02 -0.04 1.69 1.54 2mydA1 LYS 133 HD3 -0.12 -0.05 -0.04 -0.04 1.68 1.43 2mydA1 LYS 133 HE2 -0.19 -0.09 -0.02 -0.04 2.99 2.66 2mydA1 LYS 133 HE3 -0.10 0.04 -0.07 -0.04 2.99 2.82 2mydA1 ALA 134 H -0.14 0.50 -0.17 -0.55 8.40 8.04 2mydA1 ALA 134 HA -0.15 0.00 0.48 -0.75 4.34 3.92 2mydA1 ALA 134 HB3 -0.13 0.03 0.06 -0.04 1.41 1.33 2mydA1 LEU 135 H 0.01 0.70 -0.09 -0.55 8.37 8.44 2mydA1 LEU 135 HA 0.09 0.02 0.67 -0.75 4.35 4.38 2mydA1 LEU 135 HB2 0.06 0.12 0.11 -0.04 1.64 1.89 2mydA1 LEU 135 HB3 0.10 -0.06 0.01 -0.04 1.64 1.65 2mydA1 LEU 135 HG 0.03 0.12 0.05 -0.04 1.64 1.80 2mydA1 LEU 135 HD13 0.09 -0.03 -0.03 -0.04 0.93 0.92 2mydA1 LEU 135 HD23 -0.06 -0.02 0.02 -0.04 0.89 0.79 2mydA1 GLU 136 H 0.03 0.61 -0.11 -0.55 8.60 8.58 2mydA1 GLU 136 HA 0.02 0.01 0.52 -0.75 4.29 4.10 2mydA1 GLU 136 HB2 -0.00 0.13 0.19 -0.04 2.09 2.36 2mydA1 GLU 136 HB3 -0.00 -0.05 0.01 -0.04 1.99 1.91 2mydA1 GLU 136 HG2 0.01 -0.07 0.03 -0.04 2.34 2.26 2mydA1 GLU 136 HG3 0.01 0.28 0.09 -0.04 2.34 2.68 2mydA1 LEU 137 H 0.04 0.52 -0.20 -0.55 8.37 8.19 2mydA1 LEU 137 HA 0.06 0.02 0.36 -0.75 4.35 4.04 2mydA1 LEU 137 HB2 0.06 0.07 0.12 -0.04 1.64 1.86 2mydA1 LEU 137 HB3 0.16 0.13 0.17 -0.04 1.64 2.07 2mydA1 LEU 137 HG 0.35 -0.03 -0.16 -0.04 1.64 1.75 2mydA1 LEU 137 HD13 0.08 -0.00 0.05 -0.04 0.93 1.01 2mydA1 LEU 137 HD23 0.29 -0.01 0.02 -0.04 0.89 1.15 2mydA1 PHE 138 H 0.21 0.45 -0.34 -0.55 8.34 8.12 2mydA1 PHE 138 HA -0.14 -0.02 0.34 -0.75 4.62 4.05 2mydA1 PHE 138 HB2 -0.06 0.03 0.14 -0.04 3.15 3.21 2mydA1 PHE 138 HB3 -0.04 0.21 0.24 -0.04 3.06 3.43 2mydA1 PHE 138 HD2 -0.15 0.03 0.03 -0.04 7.28 7.15 2mydA1 PHE 138 HE2 -0.09 -0.00 -0.04 -0.04 7.38 7.21 2mydA1 PHE 138 HZ -0.10 0.01 -0.05 -0.04 7.32 7.13 2mydA1 ARG 139 H 0.03 0.42 -0.37 -0.55 8.46 7.98 2mydA1 ARG 139 HA -0.39 -0.02 0.02 -0.75 4.34 3.19 2mydA1 ARG 139 HB2 -0.01 0.20 0.11 -0.04 1.90 2.16 2mydA1 ARG 139 HB3 -0.06 0.10 0.10 -0.04 1.80 1.90 2mydA1 ARG 139 HG2 -0.17 -0.07 -0.02 -0.04 1.67 1.37 2mydA1 ARG 139 HG3 -0.12 -0.04 -0.06 -0.04 1.67 1.41 2mydA1 ARG 139 HD2 -0.05 0.03 -0.05 -0.04 3.22 3.11 2mydA1 ARG 139 HD3 -0.08 -0.05 -0.07 -0.04 3.22 2.97 2mydA1 LYS 140 H -0.05 0.51 -0.16 -0.55 8.42 8.17 2mydA1 LYS 140 HA -0.07 0.00 0.40 -0.75 4.32 3.89 2mydA1 LYS 140 HB2 -0.02 -0.01 0.09 -0.04 1.87 1.89 2mydA1 LYS 140 HB3 0.00 0.13 0.20 -0.04 1.79 2.08 2mydA1 LYS 140 HG2 -0.00 -0.00 -0.26 -0.04 1.46 1.15 2mydA1 LYS 140 HG3 -0.02 -0.05 0.02 -0.04 1.46 1.37 2mydA1 LYS 140 HD2 -0.00 -0.02 -0.02 -0.04 1.69 1.61 2mydA1 LYS 140 HD3 0.01 0.02 -0.02 -0.04 1.68 1.65 2mydA1 LYS 140 HE2 0.02 0.02 -0.01 -0.04 2.99 2.97 2mydA1 LYS 140 HE3 0.02 -0.00 -0.06 -0.04 2.99 2.91 2mydA1 ASP 141 H -0.04 0.62 -0.06 -0.55 8.40 8.37 2mydA1 ASP 141 HA 0.00 0.04 0.52 -0.75 4.63 4.43 2mydA1 ASP 141 HB2 0.02 0.17 0.15 -0.04 2.71 3.00 2mydA1 ASP 141 HB3 0.07 -0.07 0.00 -0.04 2.70 2.66 2mydA1 ILE 142 H -0.26 0.50 -0.11 -0.55 8.25 7.83 2mydA1 ILE 142 HA -0.12 0.01 0.39 -0.75 4.18 3.70 2mydA1 ILE 142 HB -0.48 0.10 0.09 -0.04 1.89 1.56 2mydA1 ILE 142 HG12 -0.52 0.04 0.04 -0.04 1.49 1.01 2mydA1 ILE 142 HG13 -1.07 -0.01 -0.06 -0.04 1.21 0.02 2mydA1 ILE 142 HG23 -0.42 -0.02 -0.12 -0.04 0.93 0.33 2mydA1 ILE 142 HD13 -0.18 -0.01 -0.02 -0.04 0.88 0.63 2mydA1 ALA 143 H -0.19 0.47 -0.29 -0.55 8.40 7.84 2mydA1 ALA 143 HA -0.28 -0.06 0.22 -0.75 4.34 3.48 2mydA1 ALA 143 HB3 -0.14 0.04 0.13 -0.04 1.41 1.40 2mydA1 ALA 144 H -0.04 0.43 -0.24 -0.55 8.40 8.00 2mydA1 ALA 144 HA 0.01 0.01 0.44 -0.75 4.34 4.05 2mydA1 ALA 144 HB3 0.00 0.04 0.14 -0.04 1.41 1.55 2mydA1 LYS 145 H 0.03 0.44 -0.14 -0.55 8.42 8.20 2mydA1 LYS 145 HA 0.05 0.01 0.48 -0.75 4.32 4.10 2mydA1 LYS 145 HB2 0.08 0.16 0.17 -0.04 1.87 2.24 2mydA1 LYS 145 HB3 0.07 -0.03 -0.11 -0.04 1.79 1.69 2mydA1 LYS 145 HG2 0.03 -0.03 -0.03 -0.04 1.46 1.38 2mydA1 LYS 145 HG3 0.03 -0.03 0.01 -0.04 1.46 1.44 2mydA1 LYS 145 HD2 0.03 -0.04 -0.01 -0.04 1.69 1.63 2mydA1 LYS 145 HD3 0.03 -0.11 -0.04 -0.04 1.68 1.52 2mydA1 LYS 145 HE2 0.01 0.27 -0.05 -0.04 2.99 3.18 2mydA1 LYS 145 HE3 0.04 -0.10 -0.04 -0.04 2.99 2.85 2mydA1 TYR 146 H 0.30 0.69 -0.04 -0.55 8.29 8.68 2mydA1 TYR 146 HA 0.02 0.08 0.44 -0.75 4.56 4.34 2mydA1 TYR 146 HB2 -0.02 0.14 0.11 -0.04 3.06 3.25 2mydA1 TYR 146 HB3 0.03 -0.16 -0.36 -0.04 2.98 2.46 2mydA1 TYR 146 HD2 -0.03 0.00 -0.11 -0.04 7.15 6.98 2mydA1 TYR 146 HE2 -0.06 0.10 -0.04 -0.04 6.85 6.81 2mydA1 LYS 147 H 0.12 0.61 -0.17 -0.55 8.42 8.43 2mydA1 LYS 147 HA 0.08 -0.13 0.59 -0.75 4.32 4.10 2mydA1 LYS 147 HB2 0.04 0.04 0.15 -0.04 1.87 2.06 2mydA1 LYS 147 HB3 0.04 0.14 0.17 -0.04 1.79 2.10 2mydA1 LYS 147 HG2 0.02 0.03 -0.20 -0.04 1.46 1.28 2mydA1 LYS 147 HG3 0.02 -0.04 0.05 -0.04 1.46 1.45 2mydA1 LYS 147 HD2 0.01 -0.03 -0.00 -0.04 1.69 1.63 2mydA1 LYS 147 HD3 0.01 0.02 0.00 -0.04 1.68 1.67 2mydA1 LYS 147 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 2mydA1 LYS 147 HE3 0.01 0.02 -0.05 -0.04 2.99 2.93 2mydA1 GLU 148 H 0.05 0.51 -0.01 -0.55 8.60 8.61 2mydA1 GLU 148 HA 0.03 0.01 0.53 -0.75 4.29 4.11 2mydA1 GLU 148 HB2 0.03 -0.01 0.15 -0.04 2.09 2.22 2mydA1 GLU 148 HB3 0.04 0.17 0.19 -0.04 1.99 2.34 2mydA1 GLU 148 HG2 0.02 0.04 -0.32 -0.04 2.34 2.05 2mydA1 GLU 148 HG3 0.02 -0.04 0.03 -0.04 2.34 2.31 2mydA1 LEU 149 H 0.07 0.39 -0.26 -0.55 8.37 8.03 2mydA1 LEU 149 HA 0.06 0.07 0.49 -0.75 4.35 4.21 2mydA1 LEU 149 HB2 0.11 0.03 0.06 -0.04 1.64 1.81 2mydA1 LEU 149 HB3 0.21 -0.01 0.04 -0.04 1.64 1.84 2mydA1 LEU 149 HG 0.02 0.02 0.01 -0.04 1.64 1.65 2mydA1 LEU 149 HD13 -0.10 -0.02 -0.05 -0.04 0.93 0.72 2mydA1 LEU 149 HD23 0.02 -0.01 0.00 -0.04 0.89 0.86 2mydA1 GLY 150 H 0.06 0.23 -0.39 -0.55 8.43 7.78 2mydA1 GLY 150 HA2 -0.04 0.01 0.28 -0.51 4.01 3.75 2mydA1 GLY 150 HA3 -0.13 0.12 0.51 -0.51 4.01 4.00 2mydA1 TYR 151 H 0.15 0.54 0.14 -0.55 8.29 8.57 2mydA1 TYR 151 HA -0.04 0.22 0.80 -0.75 4.56 4.78 2mydA1 TYR 151 HB2 -0.27 -0.04 -0.05 -0.04 3.06 2.65 2mydA1 TYR 151 HB3 -0.24 0.02 -0.04 -0.04 2.98 2.68 2mydA1 TYR 151 HD2 -0.13 -0.06 -0.23 -0.04 7.15 6.69 2mydA1 TYR 151 HE2 -0.09 -0.01 -0.04 -0.04 6.85 6.67 2mydA1 GLN 152 H 0.12 0.09 -0.13 -0.55 8.47 8.00 2mydA1 GLN 152 HA 0.21 -0.09 0.16 -0.75 4.36 3.90 2mydA1 GLN 152 HB2 0.07 -0.02 0.11 -0.04 2.15 2.26 2mydA1 GLN 152 HB3 0.04 0.04 0.06 -0.04 2.02 2.12 2mydA1 GLN 152 HG2 0.02 0.00 -0.01 -0.04 2.40 2.37 2mydA1 GLN 152 HG3 0.02 -0.02 -0.15 -0.04 2.39 2.21 2mydA1 GLN 152 HE21 -0.02 -0.03 -0.06 -0.04 6.97 6.82 2mydA1 GLN 152 HE22 -0.00 0.00 -0.03 -0.04 7.69 7.61 2mydA1 GLY 153 H 0.23 0.05 0.01 -0.55 8.43 8.18 2mydA1 GLY 153 HA2 -0.02 -0.28 0.33 -0.51 4.01 3.53 2mydA1 GLY 153 HA3 0.01 0.12 0.28 -0.51 4.01 3.91