============================================================================= 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 -21.519 -2.862 -1.247 -99.200 -91.000 PHE 27 1.000 -2.962 9.980 -2.709 -99.200 -91.000 HIS 28 0.900 -7.522 8.007 -0.778 -99.200 -91.000 HIS 34 0.900 0.963 9.123 6.603 -99.200 -91.000 TRP 46 1.040 3.518 3.724 -5.965 -99.200 -91.000 TRP6 46 1.020 4.141 5.856 -5.171 -99.200 -91.000 PHE 47 1.000 8.200 0.264 -7.248 -99.200 -91.000 PHE 48 1.000 0.264 -7.188 -7.337 -99.200 -91.000 PHE 59 1.000 -14.236 0.662 -8.086 -99.200 -91.000 TYR 68 0.840 -3.528 -11.367 -5.556 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ttnA12 GLY 21 H 0.03 0.13 0.04 -0.55 8.43 8.09 1ttnA12 GLY 21 HA2 -0.09 0.01 0.17 -0.51 4.01 3.59 1ttnA12 GLY 21 HA3 -0.23 0.00 0.21 -0.51 4.01 3.49 1ttnA12 TYR 22 H 0.10 0.22 0.06 -0.55 8.29 8.12 1ttnA12 TYR 22 HA 0.02 0.19 0.83 -0.75 4.56 4.85 1ttnA12 TYR 22 HB2 0.00 0.01 0.08 -0.04 3.06 3.12 1ttnA12 TYR 22 HB3 0.00 0.01 0.19 -0.04 2.98 3.14 1ttnA12 TYR 22 HD2 0.00 -0.03 -0.04 -0.04 7.15 7.04 1ttnA12 TYR 22 HE2 0.01 0.00 -0.04 -0.04 6.85 6.78 1ttnA12 GLU 23 H 0.04 0.23 -0.03 -0.55 8.60 8.29 1ttnA12 GLU 23 HA 0.05 0.09 0.64 -0.75 4.29 4.31 1ttnA12 GLU 23 HB2 0.04 0.07 0.07 -0.04 2.09 2.23 1ttnA12 GLU 23 HB3 0.06 0.12 -0.11 -0.04 1.99 2.02 1ttnA12 GLU 23 HG2 0.06 -0.18 -0.07 -0.04 2.34 2.11 1ttnA12 GLU 23 HG3 0.03 0.04 -0.13 -0.04 2.34 2.25 1ttnA12 CYS 24 H 0.02 0.64 0.44 -0.55 8.50 9.05 1ttnA12 CYS 24 HA 0.02 0.19 0.82 -0.75 4.58 4.85 1ttnA12 CYS 24 HB2 0.02 -0.13 -0.46 -0.04 2.97 2.36 1ttnA12 CYS 24 HB3 0.01 0.02 -0.11 -0.04 2.97 2.85 1ttnA12 GLN 25 H 0.03 0.31 0.13 -0.55 8.47 8.40 1ttnA12 GLN 25 HA 0.03 0.13 0.66 -0.75 4.36 4.42 1ttnA12 GLN 25 HB2 0.03 0.35 0.05 -0.04 2.15 2.55 1ttnA12 GLN 25 HB3 0.03 0.02 -0.13 -0.04 2.02 1.90 1ttnA12 GLN 25 HG2 0.02 -0.03 0.11 -0.04 2.40 2.46 1ttnA12 GLN 25 HG3 0.03 -0.17 -0.71 -0.04 2.39 1.49 1ttnA12 GLN 25 HE21 0.02 -0.04 -0.00 -0.04 6.97 6.91 1ttnA12 GLN 25 HE22 0.02 -0.01 -0.03 -0.04 7.69 7.63 1ttnA12 LEU 26 H 0.04 0.51 0.13 -0.55 8.37 8.51 1ttnA12 LEU 26 HA 0.09 0.22 0.77 -0.75 4.35 4.67 1ttnA12 LEU 26 HB2 0.11 -0.01 -0.07 -0.04 1.64 1.63 1ttnA12 LEU 26 HB3 0.06 -0.04 -0.19 -0.04 1.64 1.43 1ttnA12 LEU 26 HG 0.07 0.04 -0.24 -0.04 1.64 1.47 1ttnA12 LEU 26 HD13 0.07 -0.04 -0.14 -0.04 0.93 0.79 1ttnA12 LEU 26 HD23 0.04 0.04 -0.11 -0.04 0.89 0.81 1ttnA12 ARG 27 H 0.11 0.50 0.19 -0.55 8.46 8.70 1ttnA12 ARG 27 HA 0.06 0.05 0.56 -0.75 4.34 4.25 1ttnA12 ARG 27 HB2 0.08 0.03 0.05 -0.04 1.90 2.02 1ttnA12 ARG 27 HB3 0.05 -0.04 -0.16 -0.04 1.80 1.61 1ttnA12 ARG 27 HG2 0.04 -0.12 -0.08 -0.04 1.67 1.47 1ttnA12 ARG 27 HG3 0.06 0.17 -0.04 -0.04 1.67 1.82 1ttnA12 ARG 27 HD2 0.03 0.03 0.03 -0.04 3.22 3.27 1ttnA12 ARG 27 HD3 0.04 0.13 -0.04 -0.04 3.22 3.30 1ttnA12 LEU 28 H 0.05 0.34 -0.03 -0.55 8.37 8.19 1ttnA12 LEU 28 HA 0.09 0.26 1.04 -0.75 4.35 4.98 1ttnA12 LEU 28 HB2 0.05 0.18 0.30 -0.04 1.64 2.14 1ttnA12 LEU 28 HB3 0.07 -0.01 0.02 -0.04 1.64 1.67 1ttnA12 LEU 28 HG 0.06 0.02 -0.01 -0.04 1.64 1.67 1ttnA12 LEU 28 HD13 0.11 0.01 -0.06 -0.04 0.93 0.95 1ttnA12 LEU 28 HD23 0.08 0.06 -0.41 -0.04 0.89 0.58 1ttnA12 ARG 29 H 0.07 0.49 0.18 -0.55 8.46 8.65 1ttnA12 ARG 29 HA 0.03 0.22 0.82 -0.75 4.34 4.66 1ttnA12 ARG 29 HB2 0.02 0.04 -0.06 -0.04 1.90 1.85 1ttnA12 ARG 29 HB3 0.03 -0.01 -0.11 -0.04 1.80 1.67 1ttnA12 ARG 29 HG2 0.05 0.07 -0.02 -0.04 1.67 1.73 1ttnA12 ARG 29 HG3 0.03 -0.02 0.18 -0.04 1.67 1.82 1ttnA12 ARG 29 HD2 0.01 0.01 -0.10 -0.04 3.22 3.10 1ttnA12 ARG 29 HD3 0.01 -0.04 -0.04 -0.04 3.22 3.10 1ttnA12 LEU 30 H 0.03 0.64 0.15 -0.55 8.37 8.65 1ttnA12 LEU 30 HA 0.05 0.17 0.61 -0.75 4.35 4.43 1ttnA12 LEU 30 HB2 0.03 -0.09 0.14 -0.04 1.64 1.69 1ttnA12 LEU 30 HB3 0.04 -0.05 0.08 -0.04 1.64 1.66 1ttnA12 LEU 30 HG 0.04 0.04 0.04 -0.04 1.64 1.73 1ttnA12 LEU 30 HD13 0.06 -0.01 -0.06 -0.04 0.93 0.89 1ttnA12 LEU 30 HD23 0.06 0.07 -0.21 -0.04 0.89 0.76 1ttnA12 SER 31 H 0.02 0.12 0.14 -0.55 8.46 8.20 1ttnA12 SER 31 HA -0.00 0.14 0.39 -0.75 4.49 4.26 1ttnA12 SER 31 HB2 -0.01 0.04 0.26 -0.04 3.95 4.20 1ttnA12 SER 31 HB3 0.00 0.02 0.09 -0.04 3.93 4.00 1ttnA12 THR 32 H 0.01 -0.06 -0.60 -0.55 8.28 7.09 1ttnA12 THR 32 HA 0.00 0.19 0.64 -0.75 4.39 4.48 1ttnA12 THR 32 HB 0.01 0.05 0.05 -0.04 4.32 4.39 1ttnA12 THR 32 HG23 0.02 -0.02 -0.16 -0.04 1.22 1.02 1ttnA12 GLY 33 H 0.01 0.54 -0.38 -0.55 8.43 8.05 1ttnA12 GLY 33 HA2 0.01 0.02 0.25 -0.51 4.01 3.77 1ttnA12 GLY 33 HA3 0.01 0.12 0.59 -0.51 4.01 4.22 1ttnA12 LYS 34 H 0.02 0.20 0.04 -0.55 8.42 8.12 1ttnA12 LYS 34 HA 0.02 0.27 0.86 -0.75 4.32 4.72 1ttnA12 LYS 34 HB2 0.02 -0.05 -0.05 -0.04 1.87 1.75 1ttnA12 LYS 34 HB3 0.03 -0.08 0.23 -0.04 1.79 1.93 1ttnA12 LYS 34 HG2 0.02 0.10 -0.06 -0.04 1.46 1.48 1ttnA12 LYS 34 HG3 0.03 -0.03 -0.00 -0.04 1.46 1.41 1ttnA12 LYS 34 HD2 0.02 0.05 -0.09 -0.04 1.69 1.63 1ttnA12 LYS 34 HD3 0.02 0.05 -0.08 -0.04 1.68 1.63 1ttnA12 LYS 34 HE2 0.03 -0.07 -0.10 -0.04 2.99 2.81 1ttnA12 LYS 34 HE3 0.03 -0.04 -0.35 -0.04 2.99 2.59 1ttnA12 ASP 35 H 0.02 0.31 0.00 -0.55 8.40 8.18 1ttnA12 ASP 35 HA 0.03 0.74 1.13 -0.75 4.63 5.78 1ttnA12 ASP 35 HB2 0.02 -0.02 -0.04 -0.04 2.71 2.63 1ttnA12 ASP 35 HB3 0.02 -0.06 -0.06 -0.04 2.70 2.56 1ttnA12 LEU 36 H 0.03 0.57 0.21 -0.55 8.37 8.63 1ttnA12 LEU 36 HA 0.02 0.17 0.94 -0.75 4.35 4.72 1ttnA12 LEU 36 HB2 0.02 0.01 -0.16 -0.04 1.64 1.47 1ttnA12 LEU 36 HB3 0.02 -0.02 0.03 -0.04 1.64 1.64 1ttnA12 LEU 36 HG 0.01 0.02 -0.08 -0.04 1.64 1.55 1ttnA12 LEU 36 HD13 0.02 0.01 -0.43 -0.04 0.93 0.48 1ttnA12 LEU 36 HD23 0.02 -0.02 0.05 -0.04 0.89 0.89 1ttnA12 LYS 37 H 0.03 0.19 0.09 -0.55 8.42 8.18 1ttnA12 LYS 37 HA 0.04 0.20 0.83 -0.75 4.32 4.64 1ttnA12 LYS 37 HB2 0.04 0.01 -0.20 -0.04 1.87 1.68 1ttnA12 LYS 37 HB3 0.03 -0.03 0.10 -0.04 1.79 1.85 1ttnA12 LYS 37 HG2 0.03 -0.05 -0.16 -0.04 1.46 1.23 1ttnA12 LYS 37 HG3 0.04 0.02 -0.45 -0.04 1.46 1.03 1ttnA12 LYS 37 HD2 0.04 0.04 -0.10 -0.04 1.69 1.62 1ttnA12 LYS 37 HD3 0.03 -0.03 -0.04 -0.04 1.68 1.60 1ttnA12 LYS 37 HE2 0.03 0.10 -0.08 -0.04 2.99 3.00 1ttnA12 LYS 37 HE3 0.03 -0.02 -0.03 -0.04 2.99 2.92 1ttnA12 LEU 38 H 0.04 0.34 0.36 -0.55 8.37 8.55 1ttnA12 LEU 38 HA 0.02 0.08 0.65 -0.75 4.35 4.34 1ttnA12 LEU 38 HB2 0.01 0.02 0.01 -0.04 1.64 1.64 1ttnA12 LEU 38 HB3 0.03 -0.02 0.12 -0.04 1.64 1.73 1ttnA12 LEU 38 HG 0.01 0.07 -0.42 -0.04 1.64 1.27 1ttnA12 LEU 38 HD13 -0.01 -0.04 0.04 -0.04 0.93 0.88 1ttnA12 LEU 38 HD23 0.00 -0.08 -0.03 -0.04 0.89 0.74 1ttnA12 VAL 39 H 0.01 0.11 0.18 -0.55 8.24 8.00 1ttnA12 VAL 39 HA 0.02 0.16 0.74 -0.75 4.13 4.30 1ttnA12 VAL 39 HB 0.01 0.02 0.11 -0.04 2.12 2.23 1ttnA12 VAL 39 HG13 0.01 0.02 0.05 -0.04 0.97 1.01 1ttnA12 VAL 39 HG23 0.01 -0.02 0.01 -0.04 0.95 0.91 1ttnA12 VAL 40 H 0.02 0.92 0.43 -0.55 8.24 9.05 1ttnA12 VAL 40 HA 0.00 0.10 0.53 -0.75 4.13 4.01 1ttnA12 VAL 40 HB 0.01 -0.23 -0.10 -0.04 2.12 1.75 1ttnA12 VAL 40 HG13 0.02 0.02 -0.34 -0.04 0.97 0.63 1ttnA12 VAL 40 HG23 0.02 -0.01 -0.44 -0.04 0.95 0.48 1ttnA12 ARG 41 H -0.03 0.08 -0.02 -0.55 8.46 7.94 1ttnA12 ARG 41 HA 0.02 0.12 0.65 -0.75 4.34 4.38 1ttnA12 ARG 41 HB2 0.02 0.14 -0.01 -0.04 1.90 2.01 1ttnA12 ARG 41 HB3 0.01 0.12 -0.25 -0.04 1.80 1.63 1ttnA12 ARG 41 HG2 -0.05 -0.08 0.11 -0.04 1.67 1.61 1ttnA12 ARG 41 HG3 -0.04 -0.06 0.12 -0.04 1.67 1.65 1ttnA12 ARG 41 HD2 -0.01 0.04 -0.04 -0.04 3.22 3.18 1ttnA12 ARG 41 HD3 -0.03 0.01 0.01 -0.04 3.22 3.17 1ttnA12 SER 42 H 0.05 0.25 -0.16 -0.55 8.46 8.05 1ttnA12 SER 42 HA 0.18 -0.05 0.25 -0.75 4.49 4.12 1ttnA12 SER 42 HB2 -0.31 0.07 -0.02 -0.04 3.95 3.65 1ttnA12 SER 42 HB3 0.23 0.10 -0.05 -0.04 3.93 4.17 1ttnA12 THR 43 H -0.11 1.28 1.00 -0.55 8.28 9.90 1ttnA12 THR 43 HA -0.16 0.12 0.72 -0.75 4.39 4.32 1ttnA12 THR 43 HB -0.20 0.06 0.13 -0.04 4.32 4.27 1ttnA12 THR 43 HG23 -0.28 -0.00 0.10 -0.04 1.22 1.00 1ttnA12 ASP 44 H -0.11 0.12 -0.57 -0.55 8.40 7.29 1ttnA12 ASP 44 HA -0.24 0.24 0.73 -0.75 4.63 4.61 1ttnA12 ASP 44 HB2 -0.04 -0.69 0.14 -0.04 2.71 2.08 1ttnA12 ASP 44 HB3 0.01 0.15 0.14 -0.04 2.70 2.96 1ttnA12 THR 45 H 0.01 0.35 -0.77 -0.55 8.28 7.32 1ttnA12 THR 45 HA 0.03 0.01 0.28 -0.75 4.39 3.95 1ttnA12 THR 45 HB 0.01 -0.40 -0.01 -0.04 4.32 3.88 1ttnA12 THR 45 HG23 0.03 0.07 -0.10 -0.04 1.22 1.19 1ttnA12 VAL 46 H -0.00 -0.03 0.13 -0.55 8.24 7.78 1ttnA12 VAL 46 HA 0.00 0.11 0.26 -0.75 4.13 3.75 1ttnA12 VAL 46 HB -0.10 0.18 0.24 -0.04 2.12 2.39 1ttnA12 VAL 46 HG13 -0.29 0.00 -0.27 -0.04 0.97 0.37 1ttnA12 VAL 46 HG23 0.04 -0.01 0.02 -0.04 0.95 0.95 1ttnA12 PHE 47 H 0.07 -0.11 -0.77 -0.55 8.34 6.98 1ttnA12 PHE 47 HA -0.28 0.15 0.50 -0.75 4.62 4.24 1ttnA12 PHE 47 HB2 -0.21 -0.06 0.14 -0.04 3.15 2.98 1ttnA12 PHE 47 HB3 -0.04 -0.04 0.16 -0.04 3.06 3.10 1ttnA12 PHE 47 HD2 -0.48 -0.04 -0.04 -0.04 7.28 6.69 1ttnA12 PHE 47 HE2 -0.25 0.02 -0.02 -0.04 7.38 7.10 1ttnA12 PHE 47 HZ -0.12 0.03 -0.01 -0.04 7.32 7.18 1ttnA12 HIS 48 H 0.47 0.15 0.04 -0.55 8.41 8.52 1ttnA12 HIS 48 HA -0.02 0.08 0.47 -0.75 4.63 4.42 1ttnA12 HIS 48 HB2 0.05 -0.15 0.06 -0.04 3.26 3.18 1ttnA12 HIS 48 HB3 0.03 0.04 0.04 -0.04 3.20 3.27 1ttnA12 HIS 48 HD2 0.07 0.00 0.03 -0.04 6.97 7.02 1ttnA12 HIS 48 HE1 -0.05 -0.02 0.11 -0.04 7.75 7.75 1ttnA12 MET 49 H 0.11 0.72 -0.53 -0.55 8.47 8.23 1ttnA12 MET 49 HA 0.02 0.09 0.25 -0.75 4.52 4.13 1ttnA12 MET 49 HB2 0.03 0.01 -0.50 -0.04 2.15 1.65 1ttnA12 MET 49 HB3 0.01 0.05 -0.09 -0.04 2.03 1.96 1ttnA12 MET 49 HG2 0.03 0.08 -0.12 -0.04 2.63 2.58 1ttnA12 MET 49 HG3 0.04 -0.11 -0.15 -0.04 2.56 2.29 1ttnA12 MET 49 HE3 0.07 0.04 -0.13 -0.04 2.10 2.03 1ttnA12 LYS 50 H -0.08 0.50 -0.50 -0.55 8.42 7.78 1ttnA12 LYS 50 HA -0.00 -0.03 0.48 -0.75 4.32 4.01 1ttnA12 LYS 50 HB2 -0.27 0.17 0.34 -0.04 1.87 2.06 1ttnA12 LYS 50 HB3 -0.09 -0.02 0.04 -0.04 1.79 1.68 1ttnA12 LYS 50 HG2 0.14 -0.08 0.01 -0.04 1.46 1.48 1ttnA12 LYS 50 HG3 -0.02 0.06 0.08 -0.04 1.46 1.54 1ttnA12 LYS 50 HD2 0.12 0.07 0.01 -0.04 1.69 1.84 1ttnA12 LYS 50 HD3 0.09 -0.12 -0.07 -0.04 1.68 1.54 1ttnA12 LYS 50 HE2 -0.49 -0.07 -0.55 -0.04 2.99 1.83 1ttnA12 LYS 50 HE3 -0.52 0.04 0.05 -0.04 2.99 2.52 1ttnA12 ARG 51 H -0.19 0.42 -0.17 -0.55 8.46 7.97 1ttnA12 ARG 51 HA -0.06 0.03 0.43 -0.75 4.34 3.99 1ttnA12 ARG 51 HB2 -0.27 -0.06 0.17 -0.04 1.90 1.70 1ttnA12 ARG 51 HB3 -0.07 0.16 0.27 -0.04 1.80 2.11 1ttnA12 ARG 51 HG2 -0.08 -0.00 -0.10 -0.04 1.67 1.45 1ttnA12 ARG 51 HG3 -0.02 -0.00 0.06 -0.04 1.67 1.67 1ttnA12 ARG 51 HD2 -0.05 -0.04 0.02 -0.04 3.22 3.11 1ttnA12 ARG 51 HD3 0.05 -0.01 0.01 -0.04 3.22 3.23 1ttnA12 ARG 52 H -0.10 0.73 -0.12 -0.55 8.46 8.41 1ttnA12 ARG 52 HA -0.25 0.06 0.59 -0.75 4.34 3.98 1ttnA12 ARG 52 HB2 -0.04 0.12 0.06 -0.04 1.90 1.99 1ttnA12 ARG 52 HB3 -0.06 -0.04 0.05 -0.04 1.80 1.71 1ttnA12 ARG 52 HG2 -0.06 -0.01 -0.02 -0.04 1.67 1.54 1ttnA12 ARG 52 HG3 -0.03 0.02 -0.02 -0.04 1.67 1.60 1ttnA12 ARG 52 HD2 0.00 0.09 -0.01 -0.04 3.22 3.26 1ttnA12 ARG 52 HD3 -0.01 -0.02 0.00 -0.04 3.22 3.15 1ttnA12 LEU 53 H -0.09 0.28 -0.42 -0.55 8.37 7.60 1ttnA12 LEU 53 HA -0.01 0.00 0.47 -0.75 4.35 4.06 1ttnA12 LEU 53 HB2 0.02 0.15 0.15 -0.04 1.64 1.91 1ttnA12 LEU 53 HB3 0.03 0.22 0.22 -0.04 1.64 2.06 1ttnA12 LEU 53 HG 0.07 -0.04 -0.06 -0.04 1.64 1.56 1ttnA12 LEU 53 HD13 0.05 -0.02 0.05 -0.04 0.93 0.97 1ttnA12 LEU 53 HD23 0.11 -0.02 -0.07 -0.04 0.89 0.87 1ttnA12 HIS 54 H -0.10 0.54 -0.35 -0.55 8.41 7.95 1ttnA12 HIS 54 HA 0.01 -0.28 0.49 -0.75 4.63 4.10 1ttnA12 HIS 54 HB2 -0.00 -0.18 -0.76 -0.04 3.26 2.28 1ttnA12 HIS 54 HB3 -0.01 0.32 -0.14 -0.04 3.20 3.32 1ttnA12 HIS 54 HD2 -0.08 -0.03 0.13 -0.04 6.97 6.93 1ttnA12 HIS 54 HE1 -0.01 -0.05 -0.04 -0.04 7.75 7.60 1ttnA12 ALA 55 H -0.80 0.34 -0.12 -0.55 8.40 7.28 1ttnA12 ALA 55 HA 0.04 0.04 0.34 -0.75 4.34 4.01 1ttnA12 ALA 55 HB3 -0.24 0.01 0.11 -0.04 1.41 1.25 1ttnA12 ALA 56 H -0.08 0.38 -0.56 -0.55 8.40 7.60 1ttnA12 ALA 56 HA -0.01 0.07 0.55 -0.75 4.34 4.20 1ttnA12 ALA 56 HB3 -0.01 -0.03 0.06 -0.04 1.41 1.39 1ttnA12 GLU 57 H 0.02 0.32 0.03 -0.55 8.60 8.42 1ttnA12 GLU 57 HA 0.02 0.16 0.68 -0.75 4.29 4.40 1ttnA12 GLU 57 HB2 0.03 -0.02 0.05 -0.04 2.09 2.11 1ttnA12 GLU 57 HB3 0.03 -0.02 0.08 -0.04 1.99 2.04 1ttnA12 GLU 57 HG2 0.04 -0.02 0.08 -0.04 2.34 2.40 1ttnA12 GLU 57 HG3 0.05 -0.01 0.30 -0.04 2.34 2.63 1ttnA12 GLY 58 H 0.06 0.06 0.15 -0.55 8.43 8.16 1ttnA12 GLY 58 HA2 0.09 0.18 0.27 -0.51 4.01 4.04 1ttnA12 GLY 58 HA3 0.05 0.19 0.93 -0.51 4.01 4.67 1ttnA12 VAL 59 H 0.08 0.10 0.12 -0.55 8.24 7.99 1ttnA12 VAL 59 HA 0.05 0.10 0.66 -0.75 4.13 4.18 1ttnA12 VAL 59 HB 0.06 -0.01 -0.02 -0.04 2.12 2.11 1ttnA12 VAL 59 HG13 0.09 0.02 -0.07 -0.04 0.97 0.96 1ttnA12 VAL 59 HG23 0.07 0.00 -0.35 -0.04 0.95 0.63 1ttnA12 GLU 60 H 0.01 0.39 -0.03 -0.55 8.60 8.43 1ttnA12 GLU 60 HA -0.02 0.16 0.74 -0.75 4.29 4.42 1ttnA12 GLU 60 HB2 -0.45 -0.02 0.01 -0.04 2.09 1.59 1ttnA12 GLU 60 HB3 -0.46 -0.01 -0.09 -0.04 1.99 1.39 1ttnA12 GLU 60 HG2 -0.06 0.12 0.07 -0.04 2.34 2.43 1ttnA12 GLU 60 HG3 -0.10 -0.04 -0.09 -0.04 2.34 2.08 1ttnA12 PRO 61 HA -0.01 0.19 0.43 -0.51 4.44 4.54 1ttnA12 PRO 61 HB2 0.01 -0.19 0.21 -0.04 2.28 2.26 1ttnA12 PRO 61 HB3 -0.01 0.13 0.12 -0.04 2.02 2.23 1ttnA12 PRO 61 HG2 0.01 -0.12 -0.00 -0.04 2.03 1.88 1ttnA12 PRO 61 HG3 -0.00 0.14 0.08 -0.04 2.03 2.21 1ttnA12 PRO 61 HD2 0.02 0.01 0.10 -0.04 3.68 3.76 1ttnA12 PRO 61 HD3 -0.02 0.21 0.21 -0.04 3.65 4.01 1ttnA12 GLY 62 H 0.02 0.15 0.12 -0.55 8.43 8.17 1ttnA12 GLY 62 HA2 0.06 0.17 0.36 -0.51 4.01 4.10 1ttnA12 GLY 62 HA3 0.03 0.02 0.34 -0.51 4.01 3.88 1ttnA12 SER 63 H 0.03 -0.01 -1.06 -0.55 8.46 6.87 1ttnA12 SER 63 HA 0.02 0.04 0.44 -0.75 4.49 4.24 1ttnA12 SER 63 HB2 0.03 0.07 -0.07 -0.04 3.95 3.94 1ttnA12 SER 63 HB3 0.03 -0.06 0.16 -0.04 3.93 4.02 1ttnA12 GLN 64 H 0.09 0.19 -0.83 -0.55 8.47 7.38 1ttnA12 GLN 64 HA 0.15 0.09 0.72 -0.75 4.36 4.56 1ttnA12 GLN 64 HB2 0.25 0.05 0.10 -0.04 2.15 2.50 1ttnA12 GLN 64 HB3 0.33 -0.10 0.08 -0.04 2.02 2.29 1ttnA12 GLN 64 HG2 0.13 -0.10 -0.02 -0.04 2.40 2.37 1ttnA12 GLN 64 HG3 0.11 -0.09 -0.29 -0.04 2.39 2.07 1ttnA12 GLN 64 HE21 0.06 0.17 -0.28 -0.04 6.97 6.88 1ttnA12 GLN 64 HE22 0.02 -0.08 0.10 -0.04 7.69 7.68 1ttnA12 ARG 65 H 0.08 0.51 -0.05 -0.55 8.46 8.45 1ttnA12 ARG 65 HA -0.35 0.16 0.80 -0.75 4.34 4.20 1ttnA12 ARG 65 HB2 0.03 -0.14 0.32 -0.04 1.90 2.07 1ttnA12 ARG 65 HB3 0.17 0.04 0.04 -0.04 1.80 2.00 1ttnA12 ARG 65 HG2 -0.10 0.03 -0.04 -0.04 1.67 1.52 1ttnA12 ARG 65 HG3 -0.02 0.15 -0.02 -0.04 1.67 1.74 1ttnA12 ARG 65 HD2 -0.07 -0.07 -0.03 -0.04 3.22 3.00 1ttnA12 ARG 65 HD3 -0.07 0.01 -0.02 -0.04 3.22 3.10 1ttnA12 TRP 66 H -0.39 0.30 0.07 -0.55 7.97 7.40 1ttnA12 TRP 66 HA 0.11 0.04 0.40 -0.75 4.62 4.41 1ttnA12 TRP 66 HB2 -0.01 -0.11 -0.10 -0.04 3.23 2.97 1ttnA12 TRP 66 HB3 0.01 0.05 -0.04 -0.04 3.23 3.21 1ttnA12 TRP 66 HD1 -0.20 -0.27 -0.04 -0.04 7.22 6.66 1ttnA12 TRP 66 HE1 -0.14 0.15 0.04 -0.04 10.20 10.21 1ttnA12 TRP 66 HE3 0.01 0.03 0.04 -0.04 7.59 7.63 1ttnA12 TRP 66 HZ2 -0.02 -0.02 0.01 -0.04 7.44 7.37 1ttnA12 TRP 66 HZ3 0.00 0.03 0.08 -0.04 7.13 7.20 1ttnA12 TRP 66 HH2 0.02 -0.03 0.02 -0.04 7.19 7.16 1ttnA12 PHE 67 H 0.33 0.30 0.13 -0.55 8.34 8.55 1ttnA12 PHE 67 HA 0.16 0.06 0.89 -0.75 4.62 4.98 1ttnA12 PHE 67 HB2 0.02 0.25 -0.01 -0.04 3.15 3.37 1ttnA12 PHE 67 HB3 0.03 -0.16 -0.32 -0.04 3.06 2.57 1ttnA12 PHE 67 HD2 -0.07 0.09 -0.84 -0.04 7.28 6.42 1ttnA12 PHE 67 HE2 -0.21 -0.06 -0.09 -0.04 7.38 6.98 1ttnA12 PHE 67 HZ -0.21 -0.03 -0.04 -0.04 7.32 7.00 1ttnA12 PHE 68 H 0.32 0.78 0.26 -0.55 8.34 9.15 1ttnA12 PHE 68 HA 0.13 0.08 1.12 -0.75 4.62 5.20 1ttnA12 PHE 68 HB2 0.10 -0.07 0.03 -0.04 3.15 3.17 1ttnA12 PHE 68 HB3 0.09 0.05 0.15 -0.04 3.06 3.31 1ttnA12 PHE 68 HD2 0.10 -0.00 -0.09 -0.04 7.28 7.25 1ttnA12 PHE 68 HE2 0.20 -0.03 -0.06 -0.04 7.38 7.46 1ttnA12 PHE 68 HZ 0.36 0.02 -0.03 -0.04 7.32 7.63 1ttnA12 SER 69 H -0.26 0.24 0.24 -0.55 8.46 8.13 1ttnA12 SER 69 HA -0.21 0.07 0.37 -0.75 4.49 3.97 1ttnA12 SER 69 HB2 -0.09 0.21 0.10 -0.04 3.95 4.13 1ttnA12 SER 69 HB3 -0.12 0.02 0.22 -0.04 3.93 4.01 1ttnA12 GLY 70 H 0.09 0.00 -0.77 -0.55 8.43 7.20 1ttnA12 GLY 70 HA2 0.02 0.02 0.19 -0.51 4.01 3.73 1ttnA12 GLY 70 HA3 0.03 0.23 0.80 -0.51 4.01 4.56 1ttnA12 ARG 71 H 0.18 0.38 -0.28 -0.55 8.46 8.18 1ttnA12 ARG 71 HA 0.23 0.20 0.68 -0.75 4.34 4.70 1ttnA12 ARG 71 HB2 0.20 -0.01 0.06 -0.04 1.90 2.11 1ttnA12 ARG 71 HB3 0.13 0.05 0.03 -0.04 1.80 1.97 1ttnA12 ARG 71 HG2 0.12 0.02 -0.08 -0.04 1.67 1.69 1ttnA12 ARG 71 HG3 0.12 -0.02 -0.01 -0.04 1.67 1.72 1ttnA12 ARG 71 HD2 0.11 0.05 -0.19 -0.04 3.22 3.15 1ttnA12 ARG 71 HD3 0.08 -0.01 -0.06 -0.04 3.22 3.18 1ttnA12 PRO 72 HA -1.27 0.24 0.62 -0.51 4.44 3.53 1ttnA12 PRO 72 HB2 -0.18 0.06 0.09 -0.04 2.28 2.21 1ttnA12 PRO 72 HB3 -0.57 0.04 0.14 -0.04 2.02 1.59 1ttnA12 PRO 72 HG2 0.03 -0.01 0.16 -0.04 2.03 2.17 1ttnA12 PRO 72 HG3 0.06 0.04 0.12 -0.04 2.03 2.20 1ttnA12 PRO 72 HD2 0.12 0.05 0.22 -0.04 3.68 4.03 1ttnA12 PRO 72 HD3 0.27 0.20 0.23 -0.04 3.65 4.31 1ttnA12 LEU 73 H 0.04 0.30 0.09 -0.55 8.37 8.25 1ttnA12 LEU 73 HA 0.12 0.07 0.40 -0.75 4.35 4.18 1ttnA12 LEU 73 HB2 0.36 0.01 -0.14 -0.04 1.64 1.84 1ttnA12 LEU 73 HB3 0.09 -0.05 0.05 -0.04 1.64 1.68 1ttnA12 LEU 73 HD13 0.16 -0.02 -0.08 -0.04 0.93 0.95 1ttnA12 LEU 73 HD23 0.04 0.00 -0.01 -0.04 0.89 0.89 1ttnA12 LEU 73 HG 0.28 -0.04 -0.09 -0.04 1.64 1.76 1ttnA12 THR 74 H 0.00 0.02 0.14 -0.55 8.28 7.90 1ttnA12 THR 74 HA -0.05 0.36 0.85 -0.75 4.39 4.80 1ttnA12 THR 74 HB -0.03 -0.01 0.10 -0.04 4.32 4.34 1ttnA12 THR 74 HG23 0.03 0.06 -0.10 -0.04 1.22 1.17 1ttnA12 ASP 75 H -0.11 0.31 0.07 -0.55 8.40 8.12 1ttnA12 ASP 75 HA -0.11 -0.01 0.54 -0.75 4.63 4.30 1ttnA12 ASP 75 HB2 -0.12 0.00 0.22 -0.04 2.71 2.78 1ttnA12 ASP 75 HB3 -0.10 0.10 0.07 -0.04 2.70 2.73 1ttnA12 LYS 76 H -0.06 0.12 -0.74 -0.55 8.42 7.19 1ttnA12 LYS 76 HA 0.01 0.11 0.52 -0.75 4.32 4.20 1ttnA12 LYS 76 HB2 -0.02 0.01 -0.07 -0.04 1.87 1.75 1ttnA12 LYS 76 HB3 0.01 0.06 0.14 -0.04 1.79 1.97 1ttnA12 LYS 76 HG2 -0.03 0.07 0.11 -0.04 1.46 1.57 1ttnA12 LYS 76 HG3 -0.06 -0.06 -0.61 -0.04 1.46 0.68 1ttnA12 LYS 76 HD2 -0.03 -0.01 -0.07 -0.04 1.69 1.54 1ttnA12 LYS 76 HD3 -0.01 0.02 -0.01 -0.04 1.68 1.64 1ttnA12 LYS 76 HE2 -0.08 -0.02 -0.03 -0.04 2.99 2.82 1ttnA12 LYS 76 HE3 -0.04 0.03 -0.01 -0.04 2.99 2.92 1ttnA12 MET 77 H -0.03 0.08 0.04 -0.55 8.47 8.01 1ttnA12 MET 77 HA -0.07 0.28 0.56 -0.75 4.52 4.53 1ttnA12 MET 77 HB2 -0.05 -0.09 0.14 -0.04 2.15 2.11 1ttnA12 MET 77 HB3 -0.12 0.11 0.06 -0.04 2.03 2.04 1ttnA12 MET 77 HG2 -0.05 -0.05 0.06 -0.04 2.63 2.54 1ttnA12 MET 77 HG3 -0.03 0.07 0.12 -0.04 2.56 2.68 1ttnA12 MET 77 HE3 -0.05 -0.03 -0.29 -0.04 2.10 1.68 1ttnA12 LYS 78 H -0.00 -0.09 -0.02 -0.55 8.42 7.75 1ttnA12 LYS 78 HA -0.03 0.13 0.22 -0.75 4.32 3.87 1ttnA12 LYS 78 HB2 0.03 -0.06 -0.11 -0.04 1.87 1.68 1ttnA12 LYS 78 HB3 0.03 0.02 -0.23 -0.04 1.79 1.57 1ttnA12 LYS 78 HG2 0.01 -0.19 -0.07 -0.04 1.46 1.17 1ttnA12 LYS 78 HG3 0.02 0.16 -0.40 -0.04 1.46 1.19 1ttnA12 LYS 78 HD2 0.02 0.14 -0.24 -0.04 1.69 1.57 1ttnA12 LYS 78 HD3 -0.01 -0.01 -0.13 -0.04 1.68 1.50 1ttnA12 LYS 78 HE2 -0.03 -0.21 -0.22 -0.04 2.99 2.48 1ttnA12 LYS 78 HE3 0.01 0.06 -0.13 -0.04 2.99 2.89 1ttnA12 PHE 79 H 0.13 0.20 -0.06 -0.55 8.34 8.06 1ttnA12 PHE 79 HA -0.06 0.08 0.37 -0.75 4.62 4.25 1ttnA12 PHE 79 HB2 -0.06 -0.14 0.19 -0.04 3.15 3.10 1ttnA12 PHE 79 HB3 -0.06 0.06 -0.01 -0.04 3.06 3.02 1ttnA12 PHE 79 HD2 -0.06 -0.04 -0.05 -0.04 7.28 7.09 1ttnA12 PHE 79 HE2 -0.05 0.03 -0.01 -0.04 7.38 7.30 1ttnA12 PHE 79 HZ -0.05 0.02 -0.00 -0.04 7.32 7.26 1ttnA12 GLU 80 H -0.03 -0.11 -1.10 -0.55 8.60 6.81 1ttnA12 GLU 80 HA -0.21 0.17 0.65 -0.75 4.29 4.15 1ttnA12 GLU 80 HB2 -0.03 0.09 0.10 -0.04 2.09 2.20 1ttnA12 GLU 80 HB3 -0.08 -0.13 0.20 -0.04 1.99 1.94 1ttnA12 GLU 80 HG2 -0.10 0.00 -0.10 -0.04 2.34 2.10 1ttnA12 GLU 80 HG3 -0.08 0.01 0.07 -0.04 2.34 2.30 1ttnA12 GLU 81 H -0.14 0.41 0.01 -0.55 8.60 8.34 1ttnA12 GLU 81 HA -0.20 0.19 0.74 -0.75 4.29 4.27 1ttnA12 GLU 81 HB2 -0.24 0.02 0.12 -0.04 2.09 1.96 1ttnA12 GLU 81 HB3 -0.20 -0.15 0.21 -0.04 1.99 1.80 1ttnA12 GLU 81 HG2 -0.45 -0.02 -0.04 -0.04 2.34 1.78 1ttnA12 GLU 81 HG3 -0.34 -0.18 -0.08 -0.04 2.34 1.70 1ttnA12 LEU 82 H -0.14 0.34 0.19 -0.55 8.37 8.21 1ttnA12 LEU 82 HA -0.10 -0.01 0.28 -0.75 4.35 3.77 1ttnA12 LEU 82 HB2 -0.16 0.28 0.06 -0.04 1.64 1.78 1ttnA12 LEU 82 HB3 -0.13 -0.04 0.14 -0.04 1.64 1.57 1ttnA12 LEU 82 HG -0.29 0.00 -0.11 -0.04 1.64 1.20 1ttnA12 LEU 82 HD13 -0.18 0.04 0.01 -0.04 0.93 0.76 1ttnA12 LEU 82 HD23 -0.32 0.07 -0.84 -0.04 0.89 -0.24 1ttnA12 LYS 83 H -0.21 -0.06 -0.67 -0.55 8.42 6.92 1ttnA12 LYS 83 HA -0.10 0.25 0.78 -0.75 4.32 4.50 1ttnA12 LYS 83 HB2 -0.54 -0.07 -0.05 -0.04 1.87 1.17 1ttnA12 LYS 83 HB3 -0.32 -0.01 0.12 -0.04 1.79 1.54 1ttnA12 LYS 83 HG2 -0.19 0.35 -0.14 -0.04 1.46 1.44 1ttnA12 LYS 83 HG3 -0.19 -0.03 -0.00 -0.04 1.46 1.19 1ttnA12 LYS 83 HD2 -0.08 -0.00 -0.01 -0.04 1.69 1.56 1ttnA12 LYS 83 HD3 -0.06 -0.06 0.02 -0.04 1.68 1.55 1ttnA12 LYS 83 HE2 -0.10 0.09 -0.64 -0.04 2.99 2.30 1ttnA12 LYS 83 HE3 -0.10 0.08 -0.11 -0.04 2.99 2.82 1ttnA12 ILE 84 H -0.13 -0.01 -0.22 -0.55 8.25 7.33 1ttnA12 ILE 84 HA 0.17 0.09 0.86 -0.75 4.18 4.54 1ttnA12 ILE 84 HB -0.02 -0.06 0.06 -0.04 1.89 1.83 1ttnA12 ILE 84 HG12 -0.12 0.06 -0.18 -0.04 1.49 1.22 1ttnA12 ILE 84 HG13 -0.28 -0.11 -0.11 -0.04 1.21 0.67 1ttnA12 ILE 84 HG23 0.16 0.04 -0.11 -0.04 0.93 0.97 1ttnA12 ILE 84 HD13 -0.10 0.00 -0.14 -0.04 0.88 0.60 1ttnA12 PRO 85 HA 0.03 0.01 0.51 -0.51 4.44 4.48 1ttnA12 PRO 85 HB2 0.04 0.05 -0.02 -0.04 2.28 2.31 1ttnA12 PRO 85 HB3 0.03 0.07 0.05 -0.04 2.02 2.12 1ttnA12 PRO 85 HG2 0.09 -0.13 0.10 -0.04 2.03 2.04 1ttnA12 PRO 85 HG3 0.07 0.11 0.04 -0.04 2.03 2.20 1ttnA12 PRO 85 HD2 0.22 0.02 0.26 -0.04 3.68 4.13 1ttnA12 PRO 85 HD3 0.06 0.15 -0.58 -0.04 3.65 3.24 1ttnA12 LYS 86 H 0.11 -0.16 -0.02 -0.55 8.42 7.80 1ttnA12 LYS 86 HA 0.06 0.12 0.16 -0.75 4.32 3.91 1ttnA12 LYS 86 HB2 0.04 -0.02 -0.02 -0.04 1.87 1.82 1ttnA12 LYS 86 HB3 0.04 0.27 0.15 -0.04 1.79 2.20 1ttnA12 LYS 86 HG2 0.03 0.04 -0.19 -0.04 1.46 1.30 1ttnA12 LYS 86 HG3 0.05 -0.21 -0.29 -0.04 1.46 0.97 1ttnA12 LYS 86 HD2 0.04 0.07 -0.43 -0.04 1.69 1.33 1ttnA12 LYS 86 HD3 0.03 0.02 -0.16 -0.04 1.68 1.53 1ttnA12 LYS 86 HE2 0.02 0.02 -0.07 -0.04 2.99 2.92 1ttnA12 LYS 86 HE3 0.04 -0.05 -0.04 -0.04 2.99 2.89 1ttnA12 ASP 87 H 0.10 -0.02 0.15 -0.55 8.40 8.08 1ttnA12 ASP 87 HA 0.02 0.13 0.48 -0.75 4.63 4.51 1ttnA12 ASP 87 HB2 0.02 0.02 0.13 -0.04 2.71 2.84 1ttnA12 ASP 87 HB3 0.06 -0.05 0.21 -0.04 2.70 2.88 1ttnA12 TYR 88 H 0.31 -0.01 0.10 -0.55 8.29 8.15 1ttnA12 TYR 88 HA 0.11 0.08 0.39 -0.75 4.56 4.39 1ttnA12 TYR 88 HB2 0.11 -0.12 0.09 -0.04 3.06 3.10 1ttnA12 TYR 88 HB3 0.30 -0.01 -0.04 -0.04 2.98 3.20 1ttnA12 TYR 88 HD2 0.32 -0.02 0.14 -0.04 7.15 7.54 1ttnA12 TYR 88 HE2 0.16 0.02 0.05 -0.04 6.85 7.03 1ttnA12 VAL 89 H 0.24 0.16 0.19 -0.55 8.24 8.28 1ttnA12 VAL 89 HA 0.16 0.16 0.95 -0.75 4.13 4.64 1ttnA12 VAL 89 HB 0.06 0.13 -0.19 -0.04 2.12 2.09 1ttnA12 VAL 89 HG13 0.01 -0.03 0.00 -0.04 0.97 0.91 1ttnA12 VAL 89 HG23 0.06 -0.05 -0.40 -0.04 0.95 0.52 1ttnA12 VAL 90 H 0.17 0.71 0.30 -0.55 8.24 8.86 1ttnA12 VAL 90 HA 0.29 0.05 0.94 -0.75 4.13 4.65 1ttnA12 VAL 90 HB 0.17 0.02 0.07 -0.04 2.12 2.35 1ttnA12 VAL 90 HG13 0.26 -0.01 -0.26 -0.04 0.97 0.92 1ttnA12 VAL 90 HG23 0.22 -0.02 -0.11 -0.04 0.95 1.01 1ttnA12 GLN 91 H 0.16 0.36 0.51 -0.55 8.47 8.95 1ttnA12 GLN 91 HA 0.08 0.08 0.84 -0.75 4.36 4.60 1ttnA12 GLN 91 HB2 0.03 -0.08 0.13 -0.04 2.15 2.19 1ttnA12 GLN 91 HB3 0.09 -0.05 0.19 -0.04 2.02 2.20 1ttnA12 GLN 91 HG2 0.03 0.21 0.08 -0.04 2.40 2.67 1ttnA12 GLN 91 HG3 -0.00 -0.05 0.00 -0.04 2.39 2.30 1ttnA12 GLN 91 HE21 -0.13 0.00 -0.10 -0.04 6.97 6.71 1ttnA12 GLN 91 HE22 -0.04 -0.04 -0.07 -0.04 7.69 7.50 1ttnA12 VAL 92 H 0.10 0.42 0.31 -0.55 8.24 8.51 1ttnA12 VAL 92 HA 0.21 0.54 0.99 -0.75 4.13 5.11 1ttnA12 VAL 92 HB 0.14 -0.06 -0.03 -0.04 2.12 2.13 1ttnA12 VAL 92 HG13 0.17 -0.03 -0.25 -0.04 0.97 0.82 1ttnA12 VAL 92 HG23 0.08 0.02 -0.27 -0.04 0.95 0.74 1ttnA12 ILE 93 H 0.10 0.21 0.25 -0.55 8.25 8.25 1ttnA12 ILE 93 HA 0.00 0.00 0.95 -0.75 4.18 4.38 1ttnA12 ILE 93 HB -0.04 -0.03 0.10 -0.04 1.89 1.88 1ttnA12 ILE 93 HG12 -0.08 0.12 -0.33 -0.04 1.49 1.16 1ttnA12 ILE 93 HG13 -0.03 0.13 -0.27 -0.04 1.21 1.00 1ttnA12 ILE 93 HG23 -0.06 -0.00 -0.04 -0.04 0.93 0.79 1ttnA12 ILE 93 HD13 -0.35 -0.00 -0.09 -0.04 0.88 0.40 1ttnA12 VAL 94 H 0.01 0.08 0.12 -0.55 8.24 7.90 1ttnA12 VAL 94 HA 0.02 0.13 0.93 -0.75 4.13 4.45 1ttnA12 VAL 94 HB 0.04 0.36 0.10 -0.04 2.12 2.57 1ttnA12 VAL 94 HG13 0.03 -0.04 0.05 -0.04 0.97 0.97 1ttnA12 VAL 94 HG23 0.02 -0.02 -0.06 -0.04 0.95 0.85 1ttnA12 SER 95 H -0.00 0.19 -0.06 -0.55 8.46 8.04 1ttnA12 SER 95 HA -0.00 0.25 0.74 -0.75 4.49 4.72 1ttnA12 SER 95 HB2 -0.02 -0.01 0.06 -0.04 3.95 3.95 1ttnA12 SER 95 HB3 -0.01 0.05 0.11 -0.04 3.93 4.04 1ttnA12 GLN 96 H 0.00 0.17 -0.11 -0.55 8.47 7.99 1ttnA12 GLN 96 HA -0.00 0.17 0.71 -0.75 4.36 4.48 1ttnA12 GLN 96 HB2 0.00 -0.20 0.08 -0.04 2.15 2.00 1ttnA12 GLN 96 HB3 0.00 -0.04 0.05 -0.04 2.02 2.00 1ttnA12 GLN 96 HG2 0.01 0.01 0.07 -0.04 2.40 2.44 1ttnA12 GLN 96 HG3 0.00 0.10 0.10 -0.04 2.39 2.55 1ttnA12 GLN 96 HE21 0.01 0.06 -0.00 -0.04 6.97 7.00 1ttnA12 GLN 96 HE22 0.01 0.04 0.05 -0.04 7.69 7.75 1ttnA12 PRO 97 HA -0.00 0.14 0.43 -0.51 4.44 4.50 1ttnA12 PRO 97 HB2 -0.00 0.06 -0.04 -0.04 2.28 2.25 1ttnA12 PRO 97 HB3 -0.00 0.05 0.05 -0.04 2.02 2.07 1ttnA12 PRO 97 HG2 -0.00 0.02 -0.01 -0.04 2.03 1.99 1ttnA12 PRO 97 HG3 -0.01 0.08 0.04 -0.04 2.03 2.11 1ttnA12 PRO 97 HD2 -0.00 -0.07 0.22 -0.04 3.68 3.79 1ttnA12 PRO 97 HD3 -0.01 0.49 0.29 -0.04 3.65 4.38 1ttnA12 VAL 98 H -0.00 -0.01 -0.18 -0.55 8.24 7.49 1ttnA12 VAL 98 HA -0.00 0.14 0.37 -0.75 4.13 3.88 1ttnA12 VAL 98 HB -0.00 0.13 -0.17 -0.04 2.12 2.04 1ttnA12 VAL 98 HG13 -0.00 0.01 -0.13 -0.04 0.97 0.80 1ttnA12 VAL 98 HG23 -0.00 0.00 0.11 -0.04 0.95 1.03 1ttnA12 GLN 99 H 0.00 0.00 -0.13 -0.55 8.47 7.79 1ttnA12 GLN 99 HA 0.00 -0.14 0.37 -0.75 4.36 3.84 1ttnA12 GLN 99 HB2 -0.00 0.33 0.16 -0.04 2.15 2.59 1ttnA12 GLN 99 HB3 0.00 -0.03 0.05 -0.04 2.02 2.00 1ttnA12 GLN 99 HG2 -0.00 -0.06 -0.01 -0.04 2.40 2.28 1ttnA12 GLN 99 HG3 -0.00 -0.03 -0.32 -0.04 2.39 2.00 1ttnA12 GLN 99 HE21 -0.00 -0.02 -0.02 -0.04 6.97 6.88 1ttnA12 GLN 99 HE22 -0.01 0.02 -0.02 -0.04 7.69 7.65 1ttnA12 ASN 100 H 0.00 -0.01 0.01 -0.55 8.53 7.99 1ttnA12 ASN 100 HA -0.00 0.20 0.26 -0.75 4.76 4.46 1ttnA12 ASN 100 HB2 -0.00 -0.06 0.07 -0.04 2.88 2.85 1ttnA12 ASN 100 HB3 -0.00 0.07 0.05 -0.04 2.79 2.87 1ttnA12 ASN 100 HD21 -0.01 0.04 -0.01 -0.04 7.03 7.01 1ttnA12 ASN 100 HD22 -0.01 0.02 -0.00 -0.04 7.74 7.71