============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TYR 2 0.840 -18.093 -2.571 -4.240 -99.200 -91.000 PHE 27 1.000 -3.138 9.972 -2.548 -99.200 -91.000 HIS 28 0.900 -7.556 7.937 -0.737 -99.200 -91.000 HIS 34 0.900 3.525 9.573 7.652 -99.200 -91.000 TRP 46 1.040 3.336 3.688 -5.062 -99.200 -91.000 TRP6 46 1.020 2.335 5.482 -3.902 -99.200 -91.000 PHE 47 1.000 8.855 0.554 -6.022 -99.200 -91.000 PHE 48 1.000 1.422 -7.529 -6.661 -99.200 -91.000 PHE 59 1.000 -13.137 0.358 -8.906 -99.200 -91.000 TYR 68 0.840 -2.884 -10.790 -6.095 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ttnA8 GLY 21 H -0.02 0.18 0.07 -0.55 8.43 8.11 1ttnA8 GLY 21 HA2 -0.12 0.03 0.16 -0.51 4.01 3.57 1ttnA8 GLY 21 HA3 -0.19 -0.01 0.13 -0.51 4.01 3.43 1ttnA8 TYR 22 H 0.12 0.01 0.11 -0.55 8.29 7.98 1ttnA8 TYR 22 HA 0.02 0.29 0.96 -0.75 4.56 5.08 1ttnA8 TYR 22 HB2 0.03 -0.19 0.07 -0.04 3.06 2.92 1ttnA8 TYR 22 HB3 0.04 0.06 -0.04 -0.04 2.98 3.01 1ttnA8 TYR 22 HD2 0.03 -0.01 -0.03 -0.04 7.15 7.09 1ttnA8 TYR 22 HE2 0.03 0.02 -0.04 -0.04 6.85 6.81 1ttnA8 GLU 23 H 0.14 -0.11 0.14 -0.55 8.60 8.23 1ttnA8 GLU 23 HA 0.06 -0.05 0.46 -0.75 4.29 4.01 1ttnA8 GLU 23 HB2 0.04 0.26 -0.01 -0.04 2.09 2.34 1ttnA8 GLU 23 HB3 0.03 0.03 0.04 -0.04 1.99 2.05 1ttnA8 GLU 23 HG2 0.01 0.05 -0.09 -0.04 2.34 2.28 1ttnA8 GLU 23 HG3 0.03 -0.02 0.00 -0.04 2.34 2.30 1ttnA8 CYS 24 H 0.05 0.43 0.43 -0.55 8.50 8.87 1ttnA8 CYS 24 HA 0.05 0.31 0.95 -0.75 4.58 5.14 1ttnA8 CYS 24 HB2 0.04 -0.12 -0.26 -0.04 2.97 2.59 1ttnA8 CYS 24 HB3 0.03 -0.07 0.02 -0.04 2.97 2.92 1ttnA8 GLN 25 H 0.03 0.19 0.09 -0.55 8.47 8.24 1ttnA8 GLN 25 HA 0.03 0.18 0.66 -0.75 4.36 4.48 1ttnA8 GLN 25 HB2 0.03 -0.08 -0.02 -0.04 2.15 2.04 1ttnA8 GLN 25 HB3 0.03 0.08 -0.17 -0.04 2.02 1.92 1ttnA8 GLN 25 HG2 0.03 0.06 -0.01 -0.04 2.40 2.44 1ttnA8 GLN 25 HG3 0.03 -0.07 -0.78 -0.04 2.39 1.53 1ttnA8 GLN 25 HE21 0.02 -0.02 -0.06 -0.04 6.97 6.86 1ttnA8 GLN 25 HE22 0.02 0.02 -0.07 -0.04 7.69 7.62 1ttnA8 LEU 26 H 0.04 0.56 0.12 -0.55 8.37 8.54 1ttnA8 LEU 26 HA 0.05 0.28 0.94 -0.75 4.35 4.86 1ttnA8 LEU 26 HB2 0.02 -0.12 -0.15 -0.04 1.64 1.36 1ttnA8 LEU 26 HB3 0.04 0.00 0.01 -0.04 1.64 1.64 1ttnA8 LEU 26 HG 0.05 0.10 -0.05 -0.04 1.64 1.69 1ttnA8 LEU 26 HD13 -0.04 -0.03 -0.11 -0.04 0.93 0.71 1ttnA8 LEU 26 HD23 0.08 0.05 -0.34 -0.04 0.89 0.64 1ttnA8 ARG 27 H 0.08 0.53 0.28 -0.55 8.46 8.79 1ttnA8 ARG 27 HA 0.06 0.02 0.44 -0.75 4.34 4.10 1ttnA8 ARG 27 HB2 0.10 0.05 0.11 -0.04 1.90 2.12 1ttnA8 ARG 27 HB3 0.07 0.01 -0.19 -0.04 1.80 1.65 1ttnA8 ARG 27 HG2 0.05 -0.03 -0.13 -0.04 1.67 1.52 1ttnA8 ARG 27 HG3 0.05 -0.05 -0.08 -0.04 1.67 1.56 1ttnA8 ARG 27 HD2 0.06 0.08 -0.38 -0.04 3.22 2.93 1ttnA8 ARG 27 HD3 0.05 -0.01 -0.19 -0.04 3.22 3.03 1ttnA8 LEU 28 H 0.06 0.33 -0.13 -0.55 8.37 8.09 1ttnA8 LEU 28 HA 0.10 0.29 0.83 -0.75 4.35 4.82 1ttnA8 LEU 28 HB2 0.06 0.25 0.34 -0.04 1.64 2.25 1ttnA8 LEU 28 HB3 0.07 0.00 0.05 -0.04 1.64 1.72 1ttnA8 LEU 28 HG 0.07 0.02 0.01 -0.04 1.64 1.70 1ttnA8 LEU 28 HD13 0.11 0.02 -0.12 -0.04 0.93 0.91 1ttnA8 LEU 28 HD23 0.08 0.01 -0.24 -0.04 0.89 0.70 1ttnA8 ARG 29 H 0.11 0.50 -0.00 -0.55 8.46 8.51 1ttnA8 ARG 29 HA 0.06 0.06 0.59 -0.75 4.34 4.30 1ttnA8 ARG 29 HB2 0.07 -0.01 -0.11 -0.04 1.90 1.81 1ttnA8 ARG 29 HB3 0.08 -0.03 0.06 -0.04 1.80 1.87 1ttnA8 ARG 29 HG2 0.04 0.01 -0.15 -0.04 1.67 1.52 1ttnA8 ARG 29 HG3 0.04 0.01 -0.09 -0.04 1.67 1.60 1ttnA8 ARG 29 HD2 0.05 -0.06 -0.07 -0.04 3.22 3.10 1ttnA8 ARG 29 HD3 0.05 0.01 -0.74 -0.04 3.22 2.49 1ttnA8 LEU 30 H 0.05 0.55 -0.08 -0.55 8.37 8.34 1ttnA8 LEU 30 HA 0.05 0.10 0.56 -0.75 4.35 4.31 1ttnA8 LEU 30 HB2 0.03 -0.00 0.34 -0.04 1.64 1.96 1ttnA8 LEU 30 HB3 0.03 -0.14 0.04 -0.04 1.64 1.53 1ttnA8 LEU 30 HG 0.04 0.01 0.04 -0.04 1.64 1.68 1ttnA8 LEU 30 HD13 0.04 -0.02 -0.07 -0.04 0.93 0.84 1ttnA8 LEU 30 HD23 0.06 -0.01 -0.18 -0.04 0.89 0.72 1ttnA8 SER 31 H 0.04 0.24 0.19 -0.55 8.46 8.39 1ttnA8 SER 31 HA 0.02 0.12 0.39 -0.75 4.49 4.26 1ttnA8 SER 31 HB2 0.01 0.04 0.13 -0.04 3.95 4.09 1ttnA8 SER 31 HB3 0.03 0.20 0.31 -0.04 3.93 4.42 1ttnA8 THR 32 H 0.02 -0.02 -0.43 -0.55 8.28 7.30 1ttnA8 THR 32 HA 0.01 0.18 0.57 -0.75 4.39 4.39 1ttnA8 THR 32 HB 0.01 0.00 0.04 -0.04 4.32 4.33 1ttnA8 THR 32 HG23 0.02 -0.02 -0.19 -0.04 1.22 0.99 1ttnA8 GLY 33 H 0.02 0.49 -0.43 -0.55 8.43 7.97 1ttnA8 GLY 33 HA2 0.02 0.03 0.23 -0.51 4.01 3.78 1ttnA8 GLY 33 HA3 0.01 0.17 0.74 -0.51 4.01 4.43 1ttnA8 LYS 34 H 0.03 0.15 0.05 -0.55 8.42 8.10 1ttnA8 LYS 34 HA 0.02 0.27 0.95 -0.75 4.32 4.82 1ttnA8 LYS 34 HB2 0.02 0.14 -0.10 -0.04 1.87 1.89 1ttnA8 LYS 34 HB3 0.02 -0.16 0.02 -0.04 1.79 1.64 1ttnA8 LYS 34 HG2 0.03 -0.03 -0.00 -0.04 1.46 1.41 1ttnA8 LYS 34 HG3 0.03 -0.02 0.07 -0.04 1.46 1.50 1ttnA8 LYS 34 HD2 0.02 0.07 -0.06 -0.04 1.69 1.68 1ttnA8 LYS 34 HD3 0.02 -0.01 -0.07 -0.04 1.68 1.57 1ttnA8 LYS 34 HE2 0.03 -0.09 -0.48 -0.04 2.99 2.40 1ttnA8 LYS 34 HE3 0.02 0.03 -0.19 -0.04 2.99 2.82 1ttnA8 ASP 35 H 0.03 0.30 -0.01 -0.55 8.40 8.17 1ttnA8 ASP 35 HA 0.05 0.66 1.00 -0.75 4.63 5.57 1ttnA8 ASP 35 HB2 0.04 -0.03 -0.13 -0.04 2.71 2.55 1ttnA8 ASP 35 HB3 0.04 -0.05 -0.06 -0.04 2.70 2.59 1ttnA8 LEU 36 H 0.05 0.53 0.20 -0.55 8.37 8.60 1ttnA8 LEU 36 HA 0.03 0.16 0.84 -0.75 4.35 4.62 1ttnA8 LEU 36 HB2 0.03 0.04 -0.22 -0.04 1.64 1.44 1ttnA8 LEU 36 HB3 0.03 -0.02 0.02 -0.04 1.64 1.63 1ttnA8 LEU 36 HG 0.02 0.02 -0.00 -0.04 1.64 1.64 1ttnA8 LEU 36 HD13 0.02 0.01 -0.09 -0.04 0.93 0.82 1ttnA8 LEU 36 HD23 0.03 0.00 -0.44 -0.04 0.89 0.44 1ttnA8 LYS 37 H 0.03 0.22 0.05 -0.55 8.42 8.18 1ttnA8 LYS 37 HA 0.05 0.22 0.80 -0.75 4.32 4.64 1ttnA8 LYS 37 HB2 0.04 -0.05 -0.19 -0.04 1.87 1.64 1ttnA8 LYS 37 HB3 0.03 0.04 0.06 -0.04 1.79 1.87 1ttnA8 LYS 37 HG2 0.03 0.01 -0.45 -0.04 1.46 1.01 1ttnA8 LYS 37 HG3 0.04 -0.08 -0.69 -0.04 1.46 0.70 1ttnA8 LYS 37 HD2 0.03 -0.07 -0.29 -0.04 1.69 1.32 1ttnA8 LYS 37 HD3 0.03 0.04 -0.16 -0.04 1.68 1.56 1ttnA8 LYS 37 HE2 0.02 -0.00 -0.13 -0.04 2.99 2.84 1ttnA8 LYS 37 HE3 0.02 0.04 -0.08 -0.04 2.99 2.93 1ttnA8 LEU 38 H 0.05 0.36 0.32 -0.55 8.37 8.55 1ttnA8 LEU 38 HA 0.03 0.12 0.60 -0.75 4.35 4.35 1ttnA8 LEU 38 HB2 0.04 0.07 0.00 -0.04 1.64 1.71 1ttnA8 LEU 38 HB3 0.05 -0.04 0.12 -0.04 1.64 1.72 1ttnA8 LEU 38 HG 0.04 -0.02 -0.53 -0.04 1.64 1.09 1ttnA8 LEU 38 HD13 0.03 -0.03 -0.01 -0.04 0.93 0.88 1ttnA8 LEU 38 HD23 0.05 -0.06 -0.07 -0.04 0.89 0.77 1ttnA8 VAL 39 H 0.03 0.17 0.16 -0.55 8.24 8.05 1ttnA8 VAL 39 HA 0.03 0.13 0.67 -0.75 4.13 4.20 1ttnA8 VAL 39 HB 0.02 0.05 0.13 -0.04 2.12 2.27 1ttnA8 VAL 39 HG13 0.02 -0.01 0.07 -0.04 0.97 1.00 1ttnA8 VAL 39 HG23 0.02 0.01 -0.04 -0.04 0.95 0.91 1ttnA8 VAL 40 H 0.03 0.77 0.23 -0.55 8.24 8.72 1ttnA8 VAL 40 HA 0.02 0.21 0.69 -0.75 4.13 4.30 1ttnA8 VAL 40 HB 0.03 -0.33 -0.03 -0.04 2.12 1.75 1ttnA8 VAL 40 HG13 0.04 0.06 -0.46 -0.04 0.97 0.57 1ttnA8 VAL 40 HG23 0.03 -0.01 -0.29 -0.04 0.95 0.64 1ttnA8 ARG 41 H -0.01 0.11 0.03 -0.55 8.46 8.04 1ttnA8 ARG 41 HA 0.03 0.13 0.74 -0.75 4.34 4.49 1ttnA8 ARG 41 HB2 0.02 0.13 -0.15 -0.04 1.90 1.86 1ttnA8 ARG 41 HB3 -0.01 0.05 0.17 -0.04 1.80 1.97 1ttnA8 ARG 41 HG2 0.10 -0.06 0.12 -0.04 1.67 1.80 1ttnA8 ARG 41 HG3 0.06 0.09 0.08 -0.04 1.67 1.86 1ttnA8 ARG 41 HD2 -0.01 0.01 0.02 -0.04 3.22 3.20 1ttnA8 ARG 41 HD3 -0.01 -0.03 -0.47 -0.04 3.22 2.66 1ttnA8 SER 42 H 0.02 0.22 -0.02 -0.55 8.46 8.13 1ttnA8 SER 42 HA 0.08 -0.10 0.33 -0.75 4.49 4.05 1ttnA8 SER 42 HB2 -0.21 0.06 -0.11 -0.04 3.95 3.66 1ttnA8 SER 42 HB3 -0.45 0.11 0.01 -0.04 3.93 3.56 1ttnA8 THR 43 H -0.11 0.85 0.90 -0.55 8.28 9.37 1ttnA8 THR 43 HA -0.14 0.11 0.55 -0.75 4.39 4.16 1ttnA8 THR 43 HB -0.16 0.01 0.15 -0.04 4.32 4.27 1ttnA8 THR 43 HG23 -0.18 0.01 0.08 -0.04 1.22 1.09 1ttnA8 ASP 44 H -0.09 0.03 -0.61 -0.55 8.40 7.19 1ttnA8 ASP 44 HA -0.33 0.21 0.57 -0.75 4.63 4.32 1ttnA8 ASP 44 HB2 -0.01 -0.40 0.05 -0.04 2.71 2.31 1ttnA8 ASP 44 HB3 0.07 0.07 -0.09 -0.04 2.70 2.71 1ttnA8 THR 45 H 0.04 -0.05 -0.15 -0.55 8.28 7.57 1ttnA8 THR 45 HA 0.01 -0.13 0.35 -0.75 4.39 3.85 1ttnA8 THR 45 HB -0.03 -0.43 -0.07 -0.04 4.32 3.74 1ttnA8 THR 45 HG23 0.04 0.02 -0.26 -0.04 1.22 0.98 1ttnA8 VAL 46 H -0.09 -0.05 0.14 -0.55 8.24 7.68 1ttnA8 VAL 46 HA -0.04 0.06 0.25 -0.75 4.13 3.65 1ttnA8 VAL 46 HB -0.41 0.23 0.27 -0.04 2.12 2.16 1ttnA8 VAL 46 HG13 -1.03 0.01 -0.26 -0.04 0.97 -0.35 1ttnA8 VAL 46 HG23 -0.12 -0.02 0.04 -0.04 0.95 0.81 1ttnA8 PHE 47 H -0.05 -0.05 -0.60 -0.55 8.34 7.09 1ttnA8 PHE 47 HA -0.12 0.11 0.49 -0.75 4.62 4.35 1ttnA8 PHE 47 HB2 -0.23 -0.09 0.18 -0.04 3.15 2.96 1ttnA8 PHE 47 HB3 -0.14 0.13 0.28 -0.04 3.06 3.28 1ttnA8 PHE 47 HD2 -0.47 -0.00 0.03 -0.04 7.28 6.79 1ttnA8 PHE 47 HE2 -0.17 0.02 0.01 -0.04 7.38 7.19 1ttnA8 PHE 47 HZ -0.07 0.02 0.01 -0.04 7.32 7.24 1ttnA8 HIS 48 H 0.33 0.56 0.20 -0.55 8.41 8.95 1ttnA8 HIS 48 HA -0.02 0.06 0.52 -0.75 4.63 4.44 1ttnA8 HIS 48 HB2 0.08 -0.22 0.12 -0.04 3.26 3.20 1ttnA8 HIS 48 HB3 0.06 -0.02 0.05 -0.04 3.20 3.24 1ttnA8 HIS 48 HD2 0.12 -0.03 0.06 -0.04 6.97 7.07 1ttnA8 HIS 48 HE1 0.01 -0.01 0.18 -0.04 7.75 7.88 1ttnA8 MET 49 H 0.13 0.75 -0.53 -0.55 8.47 8.27 1ttnA8 MET 49 HA 0.07 0.03 0.16 -0.75 4.52 4.03 1ttnA8 MET 49 HB2 0.04 -0.22 -0.70 -0.04 2.15 1.23 1ttnA8 MET 49 HB3 0.05 0.19 -0.13 -0.04 2.03 2.10 1ttnA8 MET 49 HG2 0.07 0.10 -0.17 -0.04 2.63 2.58 1ttnA8 MET 49 HG3 0.05 -0.04 -0.16 -0.04 2.56 2.36 1ttnA8 MET 49 HE3 0.14 0.06 -0.10 -0.04 2.10 2.15 1ttnA8 LYS 50 H 0.06 0.49 -0.54 -0.55 8.42 7.88 1ttnA8 LYS 50 HA 0.12 -0.02 0.47 -0.75 4.32 4.13 1ttnA8 LYS 50 HB2 0.52 -0.07 0.13 -0.04 1.87 2.41 1ttnA8 LYS 50 HB3 0.22 0.19 0.35 -0.04 1.79 2.52 1ttnA8 LYS 50 HG2 0.03 -0.06 0.04 -0.04 1.46 1.42 1ttnA8 LYS 50 HG3 0.08 0.06 0.08 -0.04 1.46 1.64 1ttnA8 LYS 50 HD2 -0.16 0.09 -0.43 -0.04 1.69 1.15 1ttnA8 LYS 50 HD3 -0.11 -0.11 0.02 -0.04 1.68 1.43 1ttnA8 LYS 50 HE2 0.25 -0.01 0.05 -0.04 2.99 3.24 1ttnA8 LYS 50 HE3 -0.11 0.07 0.14 -0.04 2.99 3.05 1ttnA8 ARG 51 H -0.09 0.42 -0.09 -0.55 8.46 8.14 1ttnA8 ARG 51 HA -0.08 0.01 0.46 -0.75 4.34 3.97 1ttnA8 ARG 51 HB2 0.00 0.04 0.38 -0.04 1.90 2.28 1ttnA8 ARG 51 HB3 -0.02 -0.01 0.07 -0.04 1.80 1.80 1ttnA8 ARG 51 HG2 -0.69 0.17 -0.07 -0.04 1.67 1.04 1ttnA8 ARG 51 HG3 -0.27 -0.04 0.03 -0.04 1.67 1.34 1ttnA8 ARG 51 HD2 -0.27 -0.01 0.04 -0.04 3.22 2.95 1ttnA8 ARG 51 HD3 -0.50 -0.01 0.00 -0.04 3.22 2.67 1ttnA8 ARG 52 H 0.05 0.68 0.08 -0.55 8.46 8.71 1ttnA8 ARG 52 HA 0.03 0.04 0.35 -0.75 4.34 4.00 1ttnA8 ARG 52 HB2 0.06 -0.00 0.07 -0.04 1.90 1.98 1ttnA8 ARG 52 HB3 0.04 0.03 -0.08 -0.04 1.80 1.75 1ttnA8 ARG 52 HG2 0.03 -0.01 0.02 -0.04 1.67 1.67 1ttnA8 ARG 52 HG3 0.03 0.00 0.00 -0.04 1.67 1.67 1ttnA8 ARG 52 HD2 0.02 -0.02 -0.04 -0.04 3.22 3.15 1ttnA8 ARG 52 HD3 0.01 -0.04 0.07 -0.04 3.22 3.22 1ttnA8 LEU 53 H 0.05 0.22 -0.91 -0.55 8.37 7.18 1ttnA8 LEU 53 HA 0.05 -0.03 0.47 -0.75 4.35 4.09 1ttnA8 LEU 53 HB2 0.07 0.04 0.38 -0.04 1.64 2.09 1ttnA8 LEU 53 HB3 0.07 0.05 0.07 -0.04 1.64 1.79 1ttnA8 LEU 53 HG 0.09 -0.07 -0.06 -0.04 1.64 1.56 1ttnA8 LEU 53 HD13 0.06 -0.03 0.02 -0.04 0.93 0.94 1ttnA8 LEU 53 HD23 0.06 -0.06 -0.02 -0.04 0.89 0.84 1ttnA8 HIS 54 H 0.11 0.73 0.05 -0.55 8.41 8.76 1ttnA8 HIS 54 HA -0.01 -0.14 0.00 -0.75 4.63 3.73 1ttnA8 HIS 54 HB2 -0.04 0.00 0.06 -0.04 3.26 3.25 1ttnA8 HIS 54 HB3 -0.03 0.14 0.09 -0.04 3.20 3.36 1ttnA8 HIS 54 HD2 -0.02 0.01 -0.07 -0.04 6.97 6.85 1ttnA8 HIS 54 HE1 -0.02 0.04 0.01 -0.04 7.75 7.74 1ttnA8 ALA 55 H 0.02 0.32 -0.50 -0.55 8.40 7.69 1ttnA8 ALA 55 HA -0.18 0.06 0.41 -0.75 4.34 3.87 1ttnA8 ALA 55 HB3 -0.02 -0.02 0.03 -0.04 1.41 1.36 1ttnA8 ALA 56 H -0.00 0.30 -0.28 -0.55 8.40 7.87 1ttnA8 ALA 56 HA -0.01 0.02 0.55 -0.75 4.34 4.15 1ttnA8 ALA 56 HB3 0.02 -0.05 0.13 -0.04 1.41 1.47 1ttnA8 GLU 57 H 0.01 0.41 0.18 -0.55 8.60 8.65 1ttnA8 GLU 57 HA 0.00 0.16 0.68 -0.75 4.29 4.39 1ttnA8 GLU 57 HB2 0.02 -0.02 -0.03 -0.04 2.09 2.02 1ttnA8 GLU 57 HB3 0.02 -0.01 0.03 -0.04 1.99 2.00 1ttnA8 GLU 57 HG2 0.03 0.09 0.12 -0.04 2.34 2.54 1ttnA8 GLU 57 HG3 0.04 -0.34 0.07 -0.04 2.34 2.07 1ttnA8 GLY 58 H 0.02 0.11 0.06 -0.55 8.43 8.07 1ttnA8 GLY 58 HA2 -0.10 0.29 0.29 -0.51 4.01 3.98 1ttnA8 GLY 58 HA3 -0.00 0.17 0.84 -0.51 4.01 4.51 1ttnA8 VAL 59 H 0.07 0.02 -0.00 -0.55 8.24 7.78 1ttnA8 VAL 59 HA 0.08 0.12 0.71 -0.75 4.13 4.28 1ttnA8 VAL 59 HB 0.04 -0.04 0.04 -0.04 2.12 2.12 1ttnA8 VAL 59 HG13 -0.02 0.03 -0.43 -0.04 0.97 0.50 1ttnA8 VAL 59 HG23 0.03 0.00 -0.12 -0.04 0.95 0.82 1ttnA8 GLU 60 H -0.00 0.23 0.18 -0.55 8.60 8.46 1ttnA8 GLU 60 HA -0.46 0.16 0.46 -0.75 4.29 3.70 1ttnA8 GLU 60 HB2 -0.54 0.02 0.13 -0.04 2.09 1.66 1ttnA8 GLU 60 HB3 -1.32 0.13 0.11 -0.04 1.99 0.87 1ttnA8 GLU 60 HG2 -0.15 0.06 0.13 -0.04 2.34 2.34 1ttnA8 GLU 60 HG3 -0.19 -0.29 -0.09 -0.04 2.34 1.73 1ttnA8 PRO 61 HA -0.23 0.17 0.42 -0.51 4.44 4.29 1ttnA8 PRO 61 HB2 -0.15 0.05 -0.00 -0.04 2.28 2.14 1ttnA8 PRO 61 HB3 -0.13 0.04 0.12 -0.04 2.02 2.02 1ttnA8 PRO 61 HG2 -0.16 0.01 0.11 -0.04 2.03 1.94 1ttnA8 PRO 61 HG3 -0.15 0.07 0.09 -0.04 2.03 2.00 1ttnA8 PRO 61 HD2 -0.36 0.09 0.26 -0.04 3.68 3.63 1ttnA8 PRO 61 HD3 -0.15 0.22 0.18 -0.04 3.65 3.86 1ttnA8 GLY 62 H -0.18 0.07 -0.30 -0.55 8.43 7.47 1ttnA8 GLY 62 HA2 -0.15 0.09 0.34 -0.51 4.01 3.78 1ttnA8 GLY 62 HA3 -0.12 0.01 0.23 -0.51 4.01 3.62 1ttnA8 SER 63 H -0.14 0.40 -0.38 -0.55 8.46 7.79 1ttnA8 SER 63 HA -0.07 0.06 0.78 -0.75 4.49 4.51 1ttnA8 SER 63 HB2 -0.05 -0.03 0.03 -0.04 3.95 3.86 1ttnA8 SER 63 HB3 -0.03 -0.09 0.06 -0.04 3.93 3.83 1ttnA8 GLN 64 H -0.15 0.71 -0.11 -0.55 8.47 8.38 1ttnA8 GLN 64 HA -0.07 0.01 0.63 -0.75 4.36 4.18 1ttnA8 GLN 64 HB2 -0.01 -0.09 -0.06 -0.04 2.15 1.94 1ttnA8 GLN 64 HB3 -0.05 0.21 -0.26 -0.04 2.02 1.88 1ttnA8 GLN 64 HG2 -0.00 0.05 -0.02 -0.04 2.40 2.39 1ttnA8 GLN 64 HG3 -0.21 0.00 0.12 -0.04 2.39 2.26 1ttnA8 GLN 64 HE21 0.11 0.04 -0.04 -0.04 6.97 7.03 1ttnA8 GLN 64 HE22 0.22 -0.07 -0.15 -0.04 7.69 7.65 1ttnA8 ARG 65 H -0.10 0.29 0.18 -0.55 8.46 8.28 1ttnA8 ARG 65 HA -0.77 0.18 0.95 -0.75 4.34 3.95 1ttnA8 ARG 65 HB2 0.10 -0.07 0.25 -0.04 1.90 2.15 1ttnA8 ARG 65 HB3 -0.14 0.01 -0.00 -0.04 1.80 1.62 1ttnA8 ARG 65 HG2 -0.28 0.03 -0.10 -0.04 1.67 1.28 1ttnA8 ARG 65 HG3 -0.12 0.16 -0.20 -0.04 1.67 1.47 1ttnA8 ARG 65 HD2 0.14 -0.04 -0.03 -0.04 3.22 3.25 1ttnA8 ARG 65 HD3 -0.03 0.00 -0.05 -0.04 3.22 3.11 1ttnA8 TRP 66 H -1.23 0.21 0.10 -0.55 7.97 6.51 1ttnA8 TRP 66 HA -0.07 0.17 0.49 -0.75 4.62 4.45 1ttnA8 TRP 66 HB2 -0.09 -0.12 -0.01 -0.04 3.23 2.96 1ttnA8 TRP 66 HB3 -0.07 0.02 0.02 -0.04 3.23 3.16 1ttnA8 TRP 66 HD1 -0.33 -0.29 0.16 -0.04 7.22 6.72 1ttnA8 TRP 66 HE1 -0.12 0.04 0.03 -0.04 10.20 10.11 1ttnA8 TRP 66 HE3 -0.06 0.00 -0.04 -0.04 7.59 7.45 1ttnA8 TRP 66 HZ2 -0.01 -0.01 -0.03 -0.04 7.44 7.36 1ttnA8 TRP 66 HZ3 -0.11 0.02 0.03 -0.04 7.13 7.03 1ttnA8 TRP 66 HH2 0.03 -0.03 -0.02 -0.04 7.19 7.13 1ttnA8 PHE 67 H 0.26 0.63 0.31 -0.55 8.34 8.98 1ttnA8 PHE 67 HA 0.21 0.22 0.78 -0.75 4.62 5.08 1ttnA8 PHE 67 HB2 0.08 0.04 -0.16 -0.04 3.15 3.07 1ttnA8 PHE 67 HB3 0.08 -0.11 -0.18 -0.04 3.06 2.80 1ttnA8 PHE 67 HD2 0.06 -0.04 -0.48 -0.04 7.28 6.78 1ttnA8 PHE 67 HE2 -0.00 -0.01 -0.08 -0.04 7.38 7.25 1ttnA8 PHE 67 HZ -0.02 -0.01 -0.07 -0.04 7.32 7.18 1ttnA8 PHE 68 H 0.35 0.85 0.35 -0.55 8.34 9.33 1ttnA8 PHE 68 HA 0.11 0.13 1.09 -0.75 4.62 5.20 1ttnA8 PHE 68 HB2 0.06 -0.07 -0.02 -0.04 3.15 3.09 1ttnA8 PHE 68 HB3 0.03 0.04 0.10 -0.04 3.06 3.19 1ttnA8 PHE 68 HD2 0.02 0.08 -0.14 -0.04 7.28 7.20 1ttnA8 PHE 68 HE2 0.02 -0.06 0.01 -0.04 7.38 7.31 1ttnA8 PHE 68 HZ -0.05 0.05 0.00 -0.04 7.32 7.29 1ttnA8 SER 69 H -0.60 0.22 0.20 -0.55 8.46 7.73 1ttnA8 SER 69 HA -0.29 0.06 0.36 -0.75 4.49 3.86 1ttnA8 SER 69 HB2 -0.31 -0.04 -0.05 -0.04 3.95 3.51 1ttnA8 SER 69 HB3 0.06 0.22 -0.02 -0.04 3.93 4.15 1ttnA8 GLY 70 H 0.01 -0.10 -0.78 -0.55 8.43 7.01 1ttnA8 GLY 70 HA2 -0.02 -0.01 0.16 -0.51 4.01 3.63 1ttnA8 GLY 70 HA3 -0.01 0.20 0.73 -0.51 4.01 4.42 1ttnA8 ARG 71 H 0.19 0.10 -0.09 -0.55 8.46 8.11 1ttnA8 ARG 71 HA 0.21 0.22 0.78 -0.75 4.34 4.80 1ttnA8 ARG 71 HB2 0.15 0.00 -0.02 -0.04 1.90 2.00 1ttnA8 ARG 71 HB3 0.13 0.05 -0.01 -0.04 1.80 1.93 1ttnA8 ARG 71 HG2 0.08 0.08 -0.08 -0.04 1.67 1.70 1ttnA8 ARG 71 HG3 0.08 -0.02 -0.66 -0.04 1.67 1.02 1ttnA8 ARG 71 HD2 0.08 -0.03 -0.09 -0.04 3.22 3.13 1ttnA8 ARG 71 HD3 0.07 -0.02 -0.05 -0.04 3.22 3.17 1ttnA8 PRO 72 HA -0.10 0.34 0.68 -0.51 4.44 4.84 1ttnA8 PRO 72 HB2 0.19 0.07 0.05 -0.04 2.28 2.55 1ttnA8 PRO 72 HB3 0.12 0.03 0.13 -0.04 2.02 2.26 1ttnA8 PRO 72 HG2 0.17 0.00 0.14 -0.04 2.03 2.30 1ttnA8 PRO 72 HG3 0.25 0.04 0.09 -0.04 2.03 2.37 1ttnA8 PRO 72 HD2 0.20 0.09 0.22 -0.04 3.68 4.15 1ttnA8 PRO 72 HD3 0.38 0.15 0.15 -0.04 3.65 4.29 1ttnA8 LEU 73 H 0.26 0.25 -0.04 -0.55 8.37 8.30 1ttnA8 LEU 73 HA -0.05 0.08 0.40 -0.75 4.35 4.02 1ttnA8 LEU 73 HB2 -0.20 0.00 0.00 -0.04 1.64 1.40 1ttnA8 LEU 73 HB3 -0.31 -0.11 0.12 -0.04 1.64 1.30 1ttnA8 LEU 73 HD13 -0.05 0.00 -0.01 -0.04 0.93 0.83 1ttnA8 LEU 73 HD23 0.24 0.07 -0.22 -0.04 0.89 0.95 1ttnA8 LEU 73 HG 0.02 -0.05 -0.04 -0.04 1.64 1.53 1ttnA8 THR 74 H -0.28 0.01 0.15 -0.55 8.28 7.61 1ttnA8 THR 74 HA -0.34 0.36 0.83 -0.75 4.39 4.48 1ttnA8 THR 74 HB -0.14 -0.08 0.12 -0.04 4.32 4.18 1ttnA8 THR 74 HG23 -0.06 0.07 -0.09 -0.04 1.22 1.10 1ttnA8 ASP 75 H -0.22 0.31 0.09 -0.55 8.40 8.03 1ttnA8 ASP 75 HA -0.27 -0.05 0.60 -0.75 4.63 4.16 1ttnA8 ASP 75 HB2 -0.20 0.05 0.25 -0.04 2.71 2.77 1ttnA8 ASP 75 HB3 -0.10 0.08 0.10 -0.04 2.70 2.74 1ttnA8 LYS 76 H -0.18 0.08 -0.74 -0.55 8.42 7.03 1ttnA8 LYS 76 HA -0.03 0.15 0.51 -0.75 4.32 4.20 1ttnA8 LYS 76 HB2 -0.06 0.00 -0.08 -0.04 1.87 1.69 1ttnA8 LYS 76 HB3 0.00 0.05 0.13 -0.04 1.79 1.93 1ttnA8 LYS 76 HG2 -0.08 -0.02 -0.58 -0.04 1.46 0.74 1ttnA8 LYS 76 HG3 -0.04 0.04 -0.07 -0.04 1.46 1.35 1ttnA8 LYS 76 HD2 -0.02 0.08 0.28 -0.04 1.69 1.99 1ttnA8 LYS 76 HD3 -0.05 0.03 0.05 -0.04 1.68 1.66 1ttnA8 LYS 76 HE2 0.01 0.03 -0.00 -0.04 2.99 2.99 1ttnA8 LYS 76 HE3 0.08 -0.14 0.03 -0.04 2.99 2.92 1ttnA8 MET 77 H -0.14 0.09 0.04 -0.55 8.47 7.92 1ttnA8 MET 77 HA -0.12 0.31 0.61 -0.75 4.52 4.57 1ttnA8 MET 77 HB2 -0.17 -0.11 0.17 -0.04 2.15 2.00 1ttnA8 MET 77 HB3 -0.18 0.11 0.04 -0.04 2.03 1.96 1ttnA8 MET 77 HG2 -0.22 -0.08 0.08 -0.04 2.63 2.36 1ttnA8 MET 77 HG3 -0.19 0.07 0.12 -0.04 2.56 2.52 1ttnA8 MET 77 HE3 -0.08 0.05 0.01 -0.04 2.10 2.03 1ttnA8 LYS 78 H -0.05 -0.09 0.06 -0.55 8.42 7.78 1ttnA8 LYS 78 HA -0.05 0.15 0.34 -0.75 4.32 4.00 1ttnA8 LYS 78 HB2 -0.00 -0.02 0.08 -0.04 1.87 1.89 1ttnA8 LYS 78 HB3 0.02 -0.01 0.11 -0.04 1.79 1.87 1ttnA8 LYS 78 HG2 0.02 -0.14 -0.19 -0.04 1.46 1.11 1ttnA8 LYS 78 HG3 0.03 0.11 -0.30 -0.04 1.46 1.26 1ttnA8 LYS 78 HD2 0.01 0.03 -0.13 -0.04 1.69 1.55 1ttnA8 LYS 78 HD3 0.02 0.03 -0.21 -0.04 1.68 1.48 1ttnA8 LYS 78 HE2 -0.03 -0.02 0.10 -0.04 2.99 2.99 1ttnA8 LYS 78 HE3 0.01 0.09 -0.10 -0.04 2.99 2.95 1ttnA8 PHE 79 H 0.10 0.12 -0.10 -0.55 8.34 7.90 1ttnA8 PHE 79 HA -0.11 0.07 0.37 -0.75 4.62 4.20 1ttnA8 PHE 79 HB2 -0.11 -0.17 0.16 -0.04 3.15 2.98 1ttnA8 PHE 79 HB3 -0.09 0.08 -0.02 -0.04 3.06 2.99 1ttnA8 PHE 79 HD2 -0.16 -0.04 -0.04 -0.04 7.28 7.00 1ttnA8 PHE 79 HE2 -0.17 0.03 -0.02 -0.04 7.38 7.17 1ttnA8 PHE 79 HZ -0.09 0.03 -0.01 -0.04 7.32 7.21 1ttnA8 GLU 80 H -0.08 -0.11 -1.14 -0.55 8.60 6.73 1ttnA8 GLU 80 HA -0.30 0.17 0.63 -0.75 4.29 4.03 1ttnA8 GLU 80 HB2 -0.09 0.17 0.12 -0.04 2.09 2.25 1ttnA8 GLU 80 HB3 -0.13 -0.08 0.18 -0.04 1.99 1.93 1ttnA8 GLU 80 HG2 -0.13 0.02 -0.12 -0.04 2.34 2.06 1ttnA8 GLU 80 HG3 -0.12 0.02 0.06 -0.04 2.34 2.26 1ttnA8 GLU 81 H -0.14 0.28 -0.01 -0.55 8.60 8.17 1ttnA8 GLU 81 HA -0.15 0.22 0.76 -0.75 4.29 4.36 1ttnA8 GLU 81 HB2 -0.24 0.04 0.09 -0.04 2.09 1.95 1ttnA8 GLU 81 HB3 -0.13 -0.16 0.21 -0.04 1.99 1.86 1ttnA8 GLU 81 HG2 -0.38 -0.01 -0.09 -0.04 2.34 1.82 1ttnA8 GLU 81 HG3 -0.05 -0.24 -0.18 -0.04 2.34 1.83 1ttnA8 LEU 82 H -0.08 0.27 0.21 -0.55 8.37 8.22 1ttnA8 LEU 82 HA -0.03 -0.05 0.37 -0.75 4.35 3.89 1ttnA8 LEU 82 HB2 -0.07 0.34 0.16 -0.04 1.64 2.02 1ttnA8 LEU 82 HB3 -0.04 -0.02 0.10 -0.04 1.64 1.65 1ttnA8 LEU 82 HG -0.21 0.01 -0.11 -0.04 1.64 1.29 1ttnA8 LEU 82 HD13 -0.13 0.03 0.02 -0.04 0.93 0.81 1ttnA8 LEU 82 HD23 -0.31 0.05 -0.81 -0.04 0.89 -0.22 1ttnA8 LYS 83 H 0.02 0.07 -1.05 -0.55 8.42 6.91 1ttnA8 LYS 83 HA 0.06 0.26 0.76 -0.75 4.32 4.65 1ttnA8 LYS 83 HB2 0.32 -0.05 0.01 -0.04 1.87 2.12 1ttnA8 LYS 83 HB3 0.10 0.04 0.12 -0.04 1.79 2.01 1ttnA8 LYS 83 HG2 0.02 0.29 -0.03 -0.04 1.46 1.70 1ttnA8 LYS 83 HG3 0.07 -0.01 0.01 -0.04 1.46 1.49 1ttnA8 LYS 83 HD2 0.02 0.01 -0.02 -0.04 1.69 1.65 1ttnA8 LYS 83 HD3 0.04 -0.01 -0.02 -0.04 1.68 1.65 1ttnA8 LYS 83 HE2 0.02 0.11 -0.77 -0.04 2.99 2.31 1ttnA8 LYS 83 HE3 -0.01 0.04 -0.18 -0.04 2.99 2.81 1ttnA8 ILE 84 H 0.07 0.00 -0.39 -0.55 8.25 7.39 1ttnA8 ILE 84 HA 0.29 0.05 0.75 -0.75 4.18 4.52 1ttnA8 ILE 84 HB 0.04 -0.00 -0.01 -0.04 1.89 1.87 1ttnA8 ILE 84 HG12 -0.04 0.08 -0.09 -0.04 1.49 1.40 1ttnA8 ILE 84 HG13 -0.02 -0.12 -0.03 -0.04 1.21 1.00 1ttnA8 ILE 84 HG23 0.08 -0.02 0.08 -0.04 0.93 1.02 1ttnA8 ILE 84 HD13 -0.15 -0.01 -0.08 -0.04 0.88 0.60 1ttnA8 PRO 85 HA 0.03 0.13 0.50 -0.51 4.44 4.60 1ttnA8 PRO 85 HB2 0.02 0.08 0.17 -0.04 2.28 2.51 1ttnA8 PRO 85 HB3 0.03 0.07 0.12 -0.04 2.02 2.20 1ttnA8 PRO 85 HG2 0.04 0.23 0.14 -0.04 2.03 2.40 1ttnA8 PRO 85 HG3 0.04 -0.20 0.19 -0.04 2.03 2.02 1ttnA8 PRO 85 HD2 0.05 0.18 -0.18 -0.04 3.68 3.68 1ttnA8 PRO 85 HD3 0.04 -0.17 0.01 -0.04 3.65 3.49 1ttnA8 LYS 86 H 0.03 0.19 0.27 -0.55 8.42 8.35 1ttnA8 LYS 86 HA 0.02 -0.05 0.30 -0.75 4.32 3.84 1ttnA8 LYS 86 HB2 0.00 0.27 -0.02 -0.04 1.87 2.08 1ttnA8 LYS 86 HB3 0.00 -0.02 0.17 -0.04 1.79 1.90 1ttnA8 LYS 86 HG2 0.01 -0.02 -0.02 -0.04 1.46 1.39 1ttnA8 LYS 86 HG3 0.02 -0.11 -0.25 -0.04 1.46 1.07 1ttnA8 LYS 86 HD2 0.01 -0.03 -0.07 -0.04 1.69 1.57 1ttnA8 LYS 86 HD3 0.01 0.05 -0.10 -0.04 1.68 1.59 1ttnA8 LYS 86 HE2 0.00 0.04 0.00 -0.04 2.99 2.99 1ttnA8 LYS 86 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.92 1ttnA8 ASP 87 H -0.00 0.53 -0.61 -0.55 8.40 7.77 1ttnA8 ASP 87 HA -0.11 0.18 0.93 -0.75 4.63 4.88 1ttnA8 ASP 87 HB2 -0.11 0.03 -0.16 -0.04 2.71 2.43 1ttnA8 ASP 87 HB3 -0.16 0.14 0.03 -0.04 2.70 2.68 1ttnA8 TYR 88 H 0.06 0.20 0.33 -0.55 8.29 8.32 1ttnA8 TYR 88 HA 0.15 0.24 0.90 -0.75 4.56 5.09 1ttnA8 TYR 88 HB2 -0.06 -0.15 0.12 -0.04 3.06 2.93 1ttnA8 TYR 88 HB3 -0.05 -0.04 0.01 -0.04 2.98 2.85 1ttnA8 TYR 88 HD2 0.19 -0.07 -0.27 -0.04 7.15 6.96 1ttnA8 TYR 88 HE2 0.11 0.00 -0.05 -0.04 6.85 6.87 1ttnA8 VAL 89 H 0.53 0.23 0.16 -0.55 8.24 8.60 1ttnA8 VAL 89 HA 0.17 0.10 1.00 -0.75 4.13 4.64 1ttnA8 VAL 89 HB 0.13 0.03 -0.22 -0.04 2.12 2.02 1ttnA8 VAL 89 HG13 0.16 -0.00 0.03 -0.04 0.97 1.12 1ttnA8 VAL 89 HG23 0.11 -0.03 -0.39 -0.04 0.95 0.60 1ttnA8 VAL 90 H 0.17 0.44 0.23 -0.55 8.24 8.52 1ttnA8 VAL 90 HA 0.44 0.05 0.79 -0.75 4.13 4.65 1ttnA8 VAL 90 HB 0.15 0.01 0.07 -0.04 2.12 2.30 1ttnA8 VAL 90 HG13 0.23 0.04 -0.15 -0.04 0.97 1.04 1ttnA8 VAL 90 HG23 0.03 -0.04 -0.07 -0.04 0.95 0.83 1ttnA8 GLN 91 H 0.25 0.36 0.50 -0.55 8.47 9.04 1ttnA8 GLN 91 HA 0.13 0.10 0.69 -0.75 4.36 4.53 1ttnA8 GLN 91 HB2 0.11 -0.10 0.27 -0.04 2.15 2.39 1ttnA8 GLN 91 HB3 0.18 -0.04 0.06 -0.04 2.02 2.19 1ttnA8 GLN 91 HG2 0.08 0.11 0.19 -0.04 2.40 2.74 1ttnA8 GLN 91 HG3 0.06 -0.05 0.07 -0.04 2.39 2.43 1ttnA8 GLN 91 HE21 0.07 0.15 -0.03 -0.04 6.97 7.11 1ttnA8 GLN 91 HE22 -0.01 -0.03 -0.05 -0.04 7.69 7.56 1ttnA8 VAL 92 H 0.12 0.48 0.34 -0.55 8.24 8.63 1ttnA8 VAL 92 HA 0.17 0.55 0.99 -0.75 4.13 5.08 1ttnA8 VAL 92 HB 0.05 -0.07 -0.06 -0.04 2.12 2.00 1ttnA8 VAL 92 HG13 0.12 0.01 -0.43 -0.04 0.97 0.62 1ttnA8 VAL 92 HG23 0.07 0.01 -0.22 -0.04 0.95 0.77 1ttnA8 ILE 93 H 0.09 0.28 0.29 -0.55 8.25 8.35 1ttnA8 ILE 93 HA 0.05 0.04 0.91 -0.75 4.18 4.43 1ttnA8 ILE 93 HB 0.13 0.01 0.08 -0.04 1.89 2.07 1ttnA8 ILE 93 HG12 0.07 0.11 -0.29 -0.04 1.49 1.34 1ttnA8 ILE 93 HG13 0.36 0.04 -0.38 -0.04 1.21 1.19 1ttnA8 ILE 93 HG23 0.01 0.00 -0.05 -0.04 0.93 0.85 1ttnA8 ILE 93 HD13 -0.19 -0.00 -0.11 -0.04 0.88 0.54 1ttnA8 VAL 94 H 0.02 0.12 0.11 -0.55 8.24 7.93 1ttnA8 VAL 94 HA -0.02 0.50 1.14 -0.75 4.13 4.99 1ttnA8 VAL 94 HB -0.01 0.12 -0.11 -0.04 2.12 2.08 1ttnA8 VAL 94 HG13 0.01 -0.03 0.05 -0.04 0.97 0.96 1ttnA8 VAL 94 HG23 -0.01 -0.03 -0.03 -0.04 0.95 0.84 1ttnA8 SER 95 H -0.02 0.31 0.01 -0.55 8.46 8.21 1ttnA8 SER 95 HA -0.01 0.22 0.87 -0.75 4.49 4.82 1ttnA8 SER 95 HB2 -0.01 0.03 0.09 -0.04 3.95 4.02 1ttnA8 SER 95 HB3 -0.01 -0.00 0.16 -0.04 3.93 4.04 1ttnA8 GLN 96 H -0.02 0.14 -0.09 -0.55 8.47 7.96 1ttnA8 GLN 96 HA -0.02 0.09 0.43 -0.75 4.36 4.10 1ttnA8 GLN 96 HB2 -0.03 0.10 -0.01 -0.04 2.15 2.17 1ttnA8 GLN 96 HB3 -0.04 -0.05 0.01 -0.04 2.02 1.90 1ttnA8 GLN 96 HG2 -0.02 -0.06 0.01 -0.04 2.40 2.29 1ttnA8 GLN 96 HG3 -0.01 0.10 -0.17 -0.04 2.39 2.27 1ttnA8 GLN 96 HE21 -0.01 0.07 -0.16 -0.04 6.97 6.84 1ttnA8 GLN 96 HE22 -0.01 -0.02 -0.05 -0.04 7.69 7.57 1ttnA8 PRO 97 HA -0.01 0.08 0.32 -0.51 4.44 4.32 1ttnA8 PRO 97 HB2 -0.01 0.02 -0.08 -0.04 2.28 2.18 1ttnA8 PRO 97 HB3 -0.00 0.04 0.07 -0.04 2.02 2.09 1ttnA8 PRO 97 HG2 -0.00 0.06 0.03 -0.04 2.03 2.07 1ttnA8 PRO 97 HG3 -0.00 0.05 0.04 -0.04 2.03 2.08 1ttnA8 PRO 97 HD2 -0.01 -0.03 -0.16 -0.04 3.68 3.44 1ttnA8 PRO 97 HD3 -0.01 0.01 0.08 -0.04 3.65 3.69 1ttnA8 VAL 98 H -0.01 0.02 -0.70 -0.55 8.24 7.01 1ttnA8 VAL 98 HA -0.01 0.19 0.91 -0.75 4.13 4.46 1ttnA8 VAL 98 HB -0.01 -0.03 0.03 -0.04 2.12 2.08 1ttnA8 VAL 98 HG13 -0.01 -0.02 -0.13 -0.04 0.97 0.77 1ttnA8 VAL 98 HG23 -0.01 -0.01 -0.04 -0.04 0.95 0.84 1ttnA8 GLN 99 H -0.01 0.08 0.07 -0.55 8.47 8.06 1ttnA8 GLN 99 HA -0.01 0.13 0.82 -0.75 4.36 4.54 1ttnA8 GLN 99 HB2 -0.02 0.08 0.06 -0.04 2.15 2.23 1ttnA8 GLN 99 HB3 -0.02 -0.14 0.13 -0.04 2.02 1.95 1ttnA8 GLN 99 HG2 -0.01 0.00 -0.02 -0.04 2.40 2.33 1ttnA8 GLN 99 HG3 -0.01 0.01 -0.03 -0.04 2.39 2.32 1ttnA8 GLN 99 HE21 -0.01 0.07 0.01 -0.04 6.97 7.00 1ttnA8 GLN 99 HE22 -0.01 -0.03 -0.04 -0.04 7.69 7.58 1ttnA8 ASN 100 H -0.02 0.06 0.07 -0.55 8.53 8.10 1ttnA8 ASN 100 HA -0.02 0.01 0.20 -0.75 4.76 4.20 1ttnA8 ASN 100 HB2 -0.03 0.26 -0.09 -0.04 2.88 2.97 1ttnA8 ASN 100 HB3 -0.03 -0.03 0.06 -0.04 2.79 2.75 1ttnA8 ASN 100 HD21 -0.03 -0.02 -0.40 -0.04 7.03 6.54 1ttnA8 ASN 100 HD22 -0.05 0.11 -0.07 -0.04 7.74 7.70