============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. PHE 4 1.000 31.306 31.933 43.332 -99.200 -91.000 HIS 9 0.900 27.015 23.985 42.055 -99.200 -91.000 TYR 25 0.840 15.257 34.865 25.156 -99.200 -91.000 PHE 46 1.000 23.911 31.073 38.081 -99.200 -91.000 HIS 59 0.900 37.801 38.208 44.960 -99.200 -91.000 HIS 73 0.900 18.145 41.772 50.833 -99.200 -91.000 PHE 82 1.000 31.289 31.363 52.518 -99.200 -91.000 PHE 101 1.000 55.142 31.871 43.252 -99.200 -91.000 TRP 112 1.040 64.040 33.062 37.023 -99.200 -91.000 TRP6 112 1.020 61.787 32.454 37.264 -99.200 -91.000 TYR 133 0.840 67.771 45.074 41.020 -99.200 -91.000 TRP 148 1.040 52.405 35.691 36.805 -99.200 -91.000 TRP6 148 1.020 52.460 33.555 37.771 -99.200 -91.000 HIS 160 0.900 49.407 33.676 30.500 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gf5A12 SER 1 HA -0.02 -0.07 0.19 -0.75 4.49 3.84 2gf5A12 SER 1 HB2 -0.02 0.00 -0.03 -0.04 3.95 3.87 2gf5A12 SER 1 HB3 -0.03 -0.05 -0.05 -0.04 3.93 3.77 2gf5A12 ASP 2 H -0.05 0.11 0.13 -0.55 8.40 8.04 2gf5A12 ASP 2 HA -0.04 0.33 0.70 -0.75 4.63 4.87 2gf5A12 ASP 2 HB2 -0.09 -0.06 0.27 -0.04 2.71 2.79 2gf5A12 ASP 2 HB3 -0.07 -0.12 0.14 -0.04 2.70 2.61 2gf5A12 PRO 3 HA -0.22 0.08 0.61 -0.51 4.44 4.40 2gf5A12 PRO 3 HB2 -0.70 0.00 0.04 -0.04 2.28 1.59 2gf5A12 PRO 3 HB3 -0.24 0.06 0.11 -0.04 2.02 1.91 2gf5A12 PRO 3 HG2 -0.11 -0.10 0.22 -0.04 2.03 2.00 2gf5A12 PRO 3 HG3 -0.06 0.14 0.12 -0.04 2.03 2.19 2gf5A12 PRO 3 HD2 -0.05 0.41 0.50 -0.04 3.68 4.50 2gf5A12 PRO 3 HD3 -0.06 0.25 0.06 -0.04 3.65 3.86 2gf5A12 PHE 4 H -0.08 0.31 0.10 -0.55 8.34 8.11 2gf5A12 PHE 4 HA -0.21 0.02 0.49 -0.75 4.62 4.17 2gf5A12 PHE 4 HB2 -0.14 0.02 0.17 -0.04 3.15 3.17 2gf5A12 PHE 4 HB3 -0.12 0.18 0.19 -0.04 3.06 3.26 2gf5A12 PHE 4 HD2 -0.07 0.04 0.03 -0.04 7.28 7.23 2gf5A12 PHE 4 HE2 0.01 -0.03 -0.05 -0.04 7.38 7.27 2gf5A12 PHE 4 HZ 0.04 -0.07 -0.02 -0.04 7.32 7.23 2gf5A12 LEU 5 H -0.20 0.21 -0.42 -0.55 8.37 7.41 2gf5A12 LEU 5 HA -0.65 0.08 0.34 -0.75 4.35 3.37 2gf5A12 LEU 5 HB2 -0.23 0.05 0.11 -0.04 1.64 1.53 2gf5A12 LEU 5 HB3 -0.35 0.02 0.10 -0.04 1.64 1.36 2gf5A12 LEU 5 HG -0.03 -0.02 0.06 -0.04 1.64 1.61 2gf5A12 LEU 5 HD13 -0.00 0.02 0.06 -0.04 0.93 0.96 2gf5A12 LEU 5 HD23 -0.06 -0.00 -0.05 -0.04 0.89 0.74 2gf5A12 VAL 6 H -0.32 0.23 -0.22 -0.55 8.24 7.38 2gf5A12 VAL 6 HA -0.27 0.04 0.58 -0.75 4.13 3.72 2gf5A12 VAL 6 HB -0.19 0.19 0.28 -0.04 2.12 2.36 2gf5A12 VAL 6 HG13 -0.09 -0.02 -0.05 -0.04 0.97 0.76 2gf5A12 VAL 6 HG23 -0.10 -0.00 0.10 -0.04 0.95 0.90 2gf5A12 LEU 7 H -0.28 0.66 0.05 -0.55 8.37 8.26 2gf5A12 LEU 7 HA -0.13 0.00 0.39 -0.75 4.35 3.86 2gf5A12 LEU 7 HB2 -0.26 0.13 0.10 -0.04 1.64 1.57 2gf5A12 LEU 7 HB3 -0.22 0.09 0.12 -0.04 1.64 1.59 2gf5A12 LEU 7 HG -0.00 -0.02 -0.06 -0.04 1.64 1.51 2gf5A12 LEU 7 HD13 0.03 -0.01 -0.00 -0.04 0.93 0.91 2gf5A12 LEU 7 HD23 0.06 -0.01 -0.14 -0.04 0.89 0.76 2gf5A12 LEU 8 H -0.53 0.65 -0.12 -0.55 8.37 7.83 2gf5A12 LEU 8 HA -0.25 -0.00 0.63 -0.75 4.35 3.97 2gf5A12 LEU 8 HB2 -0.61 0.13 0.17 -0.04 1.64 1.28 2gf5A12 LEU 8 HB3 -0.36 -0.07 -0.01 -0.04 1.64 1.15 2gf5A12 LEU 8 HG -1.24 0.10 0.06 -0.04 1.64 0.52 2gf5A12 LEU 8 HD13 -0.29 -0.01 -0.03 -0.04 0.93 0.56 2gf5A12 LEU 8 HD23 0.07 -0.03 0.02 -0.04 0.89 0.91 2gf5A12 HIS 9 H -0.37 0.48 -0.24 -0.55 8.41 7.75 2gf5A12 HIS 9 HA -0.24 -0.03 0.58 -0.75 4.63 4.19 2gf5A12 HIS 9 HB2 -0.13 0.13 0.23 -0.04 3.26 3.45 2gf5A12 HIS 9 HB3 -0.12 -0.08 0.14 -0.04 3.20 3.09 2gf5A12 HIS 9 HD2 -0.25 -0.13 -0.12 -0.04 6.97 6.42 2gf5A12 HIS 9 HE1 -0.08 -0.02 -0.02 -0.04 7.75 7.58 2gf5A12 SER 10 H -0.09 0.41 -0.19 -0.55 8.46 8.04 2gf5A12 SER 10 HA -0.04 0.05 0.63 -0.75 4.49 4.39 2gf5A12 SER 10 HB2 -0.04 -0.03 0.07 -0.04 3.95 3.91 2gf5A12 SER 10 HB3 -0.06 0.16 0.17 -0.04 3.93 4.16 2gf5A12 VAL 11 H -0.10 0.36 -0.14 -0.55 8.24 7.80 2gf5A12 VAL 11 HA -0.01 0.04 0.50 -0.75 4.13 3.90 2gf5A12 VAL 11 HB -0.11 0.10 0.23 -0.04 2.12 2.30 2gf5A12 VAL 11 HG13 0.10 -0.02 -0.11 -0.04 0.97 0.90 2gf5A12 VAL 11 HG23 0.01 0.04 0.03 -0.04 0.95 0.99 2gf5A12 SER 12 H -0.20 0.51 -0.13 -0.55 8.46 8.10 2gf5A12 SER 12 HA -0.15 0.02 0.39 -0.75 4.49 4.00 2gf5A12 SER 12 HB2 -0.27 -0.04 0.07 -0.04 3.95 3.68 2gf5A12 SER 12 HB3 -0.79 -0.02 0.13 -0.04 3.93 3.21 2gf5A12 SER 13 H -0.09 0.42 -0.11 -0.55 8.46 8.14 2gf5A12 SER 13 HA -0.04 0.05 0.52 -0.75 4.49 4.26 2gf5A12 SER 13 HB2 -0.04 0.06 0.08 -0.04 3.95 4.01 2gf5A12 SER 13 HB3 -0.03 -0.09 0.20 -0.04 3.93 3.96 2gf5A12 SER 14 H -0.02 0.33 -0.78 -0.55 8.46 7.44 2gf5A12 SER 14 HA -0.00 0.05 0.78 -0.75 4.49 4.57 2gf5A12 SER 14 HB2 0.00 0.09 0.08 -0.04 3.95 4.08 2gf5A12 SER 14 HB3 0.01 -0.15 0.18 -0.04 3.93 3.93 2gf5A12 LEU 15 H 0.01 0.62 0.08 -0.55 8.37 8.52 2gf5A12 LEU 15 HA 0.03 0.05 0.96 -0.75 4.35 4.64 2gf5A12 LEU 15 HB2 0.06 0.14 -0.03 -0.04 1.64 1.76 2gf5A12 LEU 15 HB3 0.06 0.16 0.17 -0.04 1.64 2.00 2gf5A12 LEU 15 HG 0.07 -0.06 -0.10 -0.04 1.64 1.51 2gf5A12 LEU 15 HD13 0.05 -0.04 0.08 -0.04 0.93 0.98 2gf5A12 LEU 15 HD23 0.16 -0.01 -0.04 -0.04 0.89 0.96 2gf5A12 SER 16 H 0.03 0.08 0.13 -0.55 8.46 8.15 2gf5A12 SER 16 HA 0.02 0.10 0.44 -0.75 4.49 4.30 2gf5A12 SER 16 HB2 0.02 0.01 0.18 -0.04 3.95 4.12 2gf5A12 SER 16 HB3 0.03 -0.19 0.26 -0.04 3.93 3.98 2gf5A12 SER 17 HA 0.03 0.32 0.94 -0.75 4.49 5.02 2gf5A12 SER 17 HB2 0.02 0.06 0.08 -0.04 3.95 4.07 2gf5A12 SER 17 HB3 0.02 0.11 -0.01 -0.04 3.93 4.01 2gf5A12 SER 18 H 0.03 0.30 0.26 -0.55 8.46 8.50 2gf5A12 SER 18 HA 0.04 0.09 0.31 -0.75 4.49 4.18 2gf5A12 SER 18 HB2 0.03 0.03 0.18 -0.04 3.95 4.14 2gf5A12 SER 18 HB3 0.03 0.01 0.16 -0.04 3.93 4.09 2gf5A12 GLU 19 H 0.03 0.15 -0.09 -0.55 8.60 8.14 2gf5A12 GLU 19 HA 0.02 0.09 0.22 -0.75 4.29 3.87 2gf5A12 GLU 19 HB2 0.04 0.03 0.01 -0.04 2.09 2.13 2gf5A12 GLU 19 HB3 0.03 0.06 0.03 -0.04 1.99 2.07 2gf5A12 GLU 19 HG2 0.03 0.10 0.06 -0.04 2.34 2.49 2gf5A12 GLU 19 HG3 0.03 0.00 0.04 -0.04 2.34 2.37 2gf5A12 LEU 20 H 0.03 0.12 -0.23 -0.55 8.37 7.75 2gf5A12 LEU 20 HA -0.02 0.06 0.60 -0.75 4.35 4.24 2gf5A12 LEU 20 HB2 0.03 0.07 0.04 -0.04 1.64 1.74 2gf5A12 LEU 20 HB3 0.01 0.01 -0.05 -0.04 1.64 1.56 2gf5A12 LEU 20 HG 0.11 0.21 0.13 -0.04 1.64 2.06 2gf5A12 LEU 20 HD13 -0.02 -0.04 0.04 -0.04 0.93 0.87 2gf5A12 LEU 20 HD23 0.14 -0.01 -0.06 -0.04 0.89 0.92 2gf5A12 THR 21 H 0.01 0.40 -0.21 -0.55 8.28 7.93 2gf5A12 THR 21 HA -0.08 0.04 0.38 -0.75 4.39 3.98 2gf5A12 THR 21 HB 0.06 0.08 0.22 -0.04 4.32 4.63 2gf5A12 THR 21 HG23 0.20 -0.02 -0.06 -0.04 1.22 1.31 2gf5A12 GLU 22 H 0.04 0.64 -0.03 -0.55 8.60 8.70 2gf5A12 GLU 22 HA 0.11 -0.01 0.46 -0.75 4.29 4.10 2gf5A12 GLU 22 HB2 0.02 0.13 0.18 -0.04 2.09 2.39 2gf5A12 GLU 22 HB3 0.03 -0.04 -0.04 -0.04 1.99 1.91 2gf5A12 GLU 22 HG2 0.05 -0.04 0.01 -0.04 2.34 2.31 2gf5A12 GLU 22 HG3 0.05 0.06 0.05 -0.04 2.34 2.46 2gf5A12 LEU 23 H -0.02 0.56 -0.15 -0.55 8.37 8.21 2gf5A12 LEU 23 HA -0.02 -0.05 0.27 -0.75 4.35 3.80 2gf5A12 LEU 23 HB2 -0.04 0.17 0.23 -0.04 1.64 1.96 2gf5A12 LEU 23 HB3 -0.08 0.05 0.14 -0.04 1.64 1.71 2gf5A12 LEU 23 HG -0.04 -0.03 0.03 -0.04 1.64 1.56 2gf5A12 LEU 23 HD13 -0.13 -0.02 -0.03 -0.04 0.93 0.71 2gf5A12 LEU 23 HD23 -0.06 -0.01 -0.05 -0.04 0.89 0.72 2gf5A12 LYS 24 H -0.12 0.43 -0.21 -0.55 8.42 7.96 2gf5A12 LYS 24 HA -0.10 0.05 0.32 -0.75 4.32 3.84 2gf5A12 LYS 24 HB2 -0.22 0.01 -0.04 -0.04 1.87 1.58 2gf5A12 LYS 24 HB3 -0.16 -0.05 0.02 -0.04 1.79 1.56 2gf5A12 LYS 24 HG2 -0.28 0.18 0.11 -0.04 1.46 1.43 2gf5A12 LYS 24 HG3 -0.81 0.01 0.02 -0.04 1.46 0.64 2gf5A12 LYS 24 HD2 -0.39 -0.03 -0.02 -0.04 1.69 1.20 2gf5A12 LYS 24 HD3 -0.26 0.04 -0.04 -0.04 1.68 1.38 2gf5A12 LYS 24 HE2 -0.11 -0.02 -0.24 -0.04 2.99 2.58 2gf5A12 LYS 24 HE3 -0.10 -0.01 -0.13 -0.04 2.99 2.71 2gf5A12 TYR 25 H -0.23 0.35 -0.10 -0.55 8.29 7.75 2gf5A12 TYR 25 HA -0.00 0.06 0.49 -0.75 4.56 4.35 2gf5A12 TYR 25 HB2 -0.00 0.04 0.09 -0.04 3.06 3.15 2gf5A12 TYR 25 HB3 -0.00 -0.08 0.02 -0.04 2.98 2.88 2gf5A12 TYR 25 HD2 0.00 0.01 -0.03 -0.04 7.15 7.09 2gf5A12 TYR 25 HE2 0.00 -0.04 -0.04 -0.04 6.85 6.73 2gf5A12 LEU 26 H 0.08 0.63 -0.09 -0.55 8.37 8.44 2gf5A12 LEU 26 HA 0.06 -0.01 0.53 -0.75 4.35 4.18 2gf5A12 LEU 26 HB2 0.03 0.15 0.06 -0.04 1.64 1.84 2gf5A12 LEU 26 HB3 0.02 -0.07 -0.04 -0.04 1.64 1.51 2gf5A12 LEU 26 HG 0.03 -0.06 0.01 -0.04 1.64 1.58 2gf5A12 LEU 26 HD13 0.08 0.03 -0.00 -0.04 0.93 1.00 2gf5A12 LEU 26 HD23 0.02 -0.03 -0.12 -0.04 0.89 0.73 2gf5A12 CYS 27 H 0.01 0.49 -0.02 -0.55 8.50 8.43 2gf5A12 CYS 27 HA 0.01 -0.05 0.50 -0.75 4.58 4.29 2gf5A12 CYS 27 HB2 -0.01 -0.13 0.18 -0.04 2.97 2.97 2gf5A12 CYS 27 HB3 -0.01 -0.04 0.12 -0.04 2.97 2.99 2gf5A12 LEU 28 H 0.03 0.21 -0.25 -0.55 8.37 7.80 2gf5A12 LEU 28 HA 0.01 0.36 0.41 -0.75 4.35 4.38 2gf5A12 LEU 28 HB2 0.02 -0.06 0.04 -0.04 1.64 1.60 2gf5A12 LEU 28 HB3 0.02 -0.13 -0.08 -0.04 1.64 1.41 2gf5A12 LEU 28 HG 0.07 0.27 0.04 -0.04 1.64 1.98 2gf5A12 LEU 28 HD13 0.04 -0.04 0.05 -0.04 0.93 0.93 2gf5A12 LEU 28 HD23 0.06 -0.02 0.04 -0.04 0.89 0.93 2gf5A12 GLY 29 H 0.01 0.03 -0.20 -0.55 8.43 7.72 2gf5A12 GLY 29 HA2 0.01 0.06 0.63 -0.51 4.01 4.19 2gf5A12 GLY 29 HA3 0.01 -0.09 0.27 -0.51 4.01 3.69 2gf5A12 ARG 30 H -0.00 0.53 0.05 -0.55 8.46 8.48 2gf5A12 ARG 30 HA -0.00 0.05 0.76 -0.75 4.34 4.39 2gf5A12 ARG 30 HB2 -0.01 0.10 0.17 -0.04 1.90 2.12 2gf5A12 ARG 30 HB3 -0.01 -0.10 0.01 -0.04 1.80 1.65 2gf5A12 ARG 30 HG2 -0.00 0.04 -0.01 -0.04 1.67 1.66 2gf5A12 ARG 30 HG3 -0.00 -0.08 -0.13 -0.04 1.67 1.42 2gf5A12 ARG 30 HD2 -0.01 -0.02 -0.01 -0.04 3.22 3.14 2gf5A12 ARG 30 HD3 -0.00 -0.04 -0.02 -0.04 3.22 3.12 2gf5A12 VAL 31 HA -0.02 -0.01 0.73 -0.75 4.13 4.08 2gf5A12 VAL 31 HB -0.04 0.11 0.04 -0.04 2.12 2.19 2gf5A12 VAL 31 HG13 -0.04 -0.02 -0.25 -0.04 0.97 0.62 2gf5A12 VAL 31 HG23 -0.04 -0.02 -0.07 -0.04 0.95 0.78 2gf5A12 GLY 32 H -0.01 0.11 0.15 -0.55 8.43 8.13 2gf5A12 GLY 32 HA2 0.00 0.27 0.15 -0.51 4.01 3.92 2gf5A12 GLY 32 HA3 0.00 -0.03 0.21 -0.51 4.01 3.68 2gf5A12 LYS 33 H 0.01 0.20 0.13 -0.55 8.42 8.21 2gf5A12 LYS 33 HA 0.02 0.13 0.21 -0.75 4.32 3.92 2gf5A12 LYS 33 HB2 0.01 -0.05 0.17 -0.04 1.87 1.97 2gf5A12 LYS 33 HB3 0.02 0.01 0.01 -0.04 1.79 1.78 2gf5A12 LYS 33 HG2 0.02 0.06 0.10 -0.04 1.46 1.60 2gf5A12 LYS 33 HG3 0.02 -0.01 0.05 -0.04 1.46 1.47 2gf5A12 LYS 33 HD2 0.04 0.07 0.02 -0.04 1.69 1.77 2gf5A12 LYS 33 HD3 0.03 0.02 0.02 -0.04 1.68 1.71 2gf5A12 LYS 33 HE2 0.03 -0.05 -0.01 -0.04 2.99 2.92 2gf5A12 LYS 33 HE3 0.06 0.04 -0.02 -0.04 2.99 3.03 2gf5A12 ARG 34 H 0.01 0.11 0.04 -0.55 8.46 8.06 2gf5A12 ARG 34 HA 0.01 0.06 0.47 -0.75 4.34 4.12 2gf5A12 ARG 34 HB2 0.00 -0.02 0.05 -0.04 1.90 1.89 2gf5A12 ARG 34 HB3 0.01 0.05 0.00 -0.04 1.80 1.82 2gf5A12 ARG 34 HG2 0.01 -0.05 0.08 -0.04 1.67 1.67 2gf5A12 ARG 34 HG3 0.01 0.04 0.02 -0.04 1.67 1.70 2gf5A12 ARG 34 HD2 0.01 0.01 0.01 -0.04 3.22 3.21 2gf5A12 ARG 34 HD3 0.01 0.03 0.02 -0.04 3.22 3.23 2gf5A12 LYS 35 H -0.00 0.09 -0.16 -0.55 8.42 7.80 2gf5A12 LYS 35 HA -0.00 0.02 0.40 -0.75 4.32 3.99 2gf5A12 LYS 35 HB2 -0.00 -0.09 0.08 -0.04 1.87 1.81 2gf5A12 LYS 35 HB3 -0.01 0.19 0.00 -0.04 1.79 1.93 2gf5A12 LYS 35 HG2 -0.01 0.01 -0.07 -0.04 1.46 1.34 2gf5A12 LYS 35 HG3 -0.00 -0.03 -0.00 -0.04 1.46 1.39 2gf5A12 LYS 35 HD2 -0.02 -0.02 -0.02 -0.04 1.69 1.59 2gf5A12 LYS 35 HD3 -0.02 -0.00 -0.09 -0.04 1.68 1.53 2gf5A12 LYS 35 HE2 -0.01 0.01 -0.03 -0.04 2.99 2.92 2gf5A12 LYS 35 HE3 -0.00 0.01 -0.04 -0.04 2.99 2.91 2gf5A12 LEU 36 H -0.01 0.43 -0.38 -0.55 8.37 7.86 2gf5A12 LEU 36 HA -0.05 -0.01 0.35 -0.75 4.35 3.88 2gf5A12 LEU 36 HB2 -0.00 0.08 -0.17 -0.04 1.64 1.50 2gf5A12 LEU 36 HB3 0.01 -0.05 -0.08 -0.04 1.64 1.47 2gf5A12 LEU 36 HG -0.07 0.02 -0.19 -0.04 1.64 1.36 2gf5A12 LEU 36 HD13 0.03 0.04 -0.14 -0.04 0.93 0.83 2gf5A12 LEU 36 HD23 -0.21 -0.04 -0.16 -0.04 0.89 0.44 2gf5A12 GLU 37 H 0.01 0.50 0.02 -0.55 8.60 8.58 2gf5A12 GLU 37 HA 0.02 -0.00 0.27 -0.75 4.29 3.83 2gf5A12 GLU 37 HB2 0.01 0.18 0.15 -0.04 2.09 2.39 2gf5A12 GLU 37 HB3 0.01 -0.08 0.02 -0.04 1.99 1.91 2gf5A12 GLU 37 HG2 0.03 -0.06 0.01 -0.04 2.34 2.27 2gf5A12 GLU 37 HG3 0.02 0.14 0.02 -0.04 2.34 2.49 2gf5A12 ARG 38 H -0.00 0.32 -0.47 -0.55 8.46 7.75 2gf5A12 ARG 38 HA 0.00 0.18 0.77 -0.75 4.34 4.53 2gf5A12 ARG 38 HB2 0.00 -0.06 0.11 -0.04 1.90 1.91 2gf5A12 ARG 38 HB3 0.00 -0.04 -0.12 -0.04 1.80 1.60 2gf5A12 ARG 38 HG2 0.00 0.20 -0.02 -0.04 1.67 1.81 2gf5A12 ARG 38 HG3 0.00 -0.06 -0.02 -0.04 1.67 1.55 2gf5A12 ARG 38 HD2 0.00 -0.08 -0.14 -0.04 3.22 2.97 2gf5A12 ARG 38 HD3 0.00 -0.05 -0.04 -0.04 3.22 3.09 2gf5A12 VAL 39 H -0.01 0.29 -0.30 -0.55 8.24 7.67 2gf5A12 VAL 39 HA -0.01 -0.03 0.66 -0.75 4.13 4.00 2gf5A12 VAL 39 HB -0.02 -0.14 -0.13 -0.04 2.12 1.79 2gf5A12 VAL 39 HG13 -0.04 0.04 0.02 -0.04 0.97 0.94 2gf5A12 VAL 39 HG23 -0.03 0.05 -0.08 -0.04 0.95 0.84 2gf5A12 GLN 40 H 0.00 0.08 0.16 -0.55 8.47 8.16 2gf5A12 GLN 40 HA 0.00 0.15 0.58 -0.75 4.36 4.34 2gf5A12 GLN 40 HB2 0.00 -0.13 0.26 -0.04 2.15 2.23 2gf5A12 GLN 40 HB3 0.00 0.02 0.10 -0.04 2.02 2.09 2gf5A12 GLN 40 HG2 0.00 0.00 0.07 -0.04 2.40 2.43 2gf5A12 GLN 40 HG3 0.00 0.12 0.05 -0.04 2.39 2.52 2gf5A12 GLN 40 HE21 0.01 0.04 0.04 -0.04 6.97 7.02 2gf5A12 GLN 40 HE22 0.02 -0.07 0.06 -0.04 7.69 7.66 2gf5A12 SER 41 H 0.01 0.23 0.31 -0.55 8.46 8.46 2gf5A12 SER 41 HA 0.00 0.17 0.41 -0.75 4.49 4.32 2gf5A12 SER 41 HB2 -0.00 -0.12 -0.02 -0.04 3.95 3.76 2gf5A12 SER 41 HB3 0.00 0.07 0.13 -0.04 3.93 4.09 2gf5A12 GLY 42 HA2 0.04 0.06 0.19 -0.51 4.01 3.79 2gf5A12 GLY 42 HA3 0.04 0.17 0.34 -0.51 4.01 4.05 2gf5A12 LEU 43 H 0.04 0.31 -0.18 -0.55 8.37 7.99 2gf5A12 LEU 43 HA 0.21 0.12 0.87 -0.75 4.35 4.80 2gf5A12 LEU 43 HB2 -0.03 0.05 0.10 -0.04 1.64 1.72 2gf5A12 LEU 43 HB3 0.01 0.02 0.09 -0.04 1.64 1.72 2gf5A12 LEU 43 HG 0.05 -0.18 0.02 -0.04 1.64 1.49 2gf5A12 LEU 43 HD13 -0.21 0.02 0.06 -0.04 0.93 0.75 2gf5A12 LEU 43 HD23 -0.09 0.02 -0.00 -0.04 0.89 0.78 2gf5A12 ASP 44 H 0.05 0.69 0.28 -0.55 8.40 8.87 2gf5A12 ASP 44 HA 0.04 -0.02 0.36 -0.75 4.63 4.26 2gf5A12 ASP 44 HB2 0.00 0.02 0.11 -0.04 2.71 2.81 2gf5A12 ASP 44 HB3 0.01 0.02 0.14 -0.04 2.70 2.84 2gf5A12 LEU 45 H 0.10 0.30 -0.83 -0.55 8.37 7.40 2gf5A12 LEU 45 HA -0.05 0.14 0.60 -0.75 4.35 4.30 2gf5A12 LEU 45 HB2 -0.13 0.01 -0.02 -0.04 1.64 1.46 2gf5A12 LEU 45 HB3 -0.37 0.03 0.06 -0.04 1.64 1.31 2gf5A12 LEU 45 HG -0.18 0.02 -0.06 -0.04 1.64 1.38 2gf5A12 LEU 45 HD13 -0.26 -0.02 -0.20 -0.04 0.93 0.41 2gf5A12 LEU 45 HD23 -0.07 0.00 -0.03 -0.04 0.89 0.75 2gf5A12 PHE 46 H 0.45 0.25 0.17 -0.55 8.34 8.66 2gf5A12 PHE 46 HA 0.03 0.02 0.46 -0.75 4.62 4.38 2gf5A12 PHE 46 HB2 0.01 0.10 0.17 -0.04 3.15 3.40 2gf5A12 PHE 46 HB3 0.01 0.01 0.03 -0.04 3.06 3.07 2gf5A12 PHE 46 HD2 0.00 0.03 0.13 -0.04 7.28 7.40 2gf5A12 PHE 46 HE2 0.00 0.06 0.05 -0.04 7.38 7.45 2gf5A12 PHE 46 HZ 0.01 0.02 -0.04 -0.04 7.32 7.27 2gf5A12 SER 47 H 0.20 0.45 -0.21 -0.55 8.46 8.36 2gf5A12 SER 47 HA 0.10 0.13 0.35 -0.75 4.49 4.30 2gf5A12 SER 47 HB2 0.07 -0.00 -0.08 -0.04 3.95 3.90 2gf5A12 SER 47 HB3 0.05 -0.07 -0.01 -0.04 3.93 3.87 2gf5A12 MET 48 H 0.05 0.57 -0.04 -0.55 8.47 8.49 2gf5A12 MET 48 HA 0.03 0.06 0.07 -0.75 4.52 3.93 2gf5A12 MET 48 HB2 0.01 0.21 0.09 -0.04 2.15 2.42 2gf5A12 MET 48 HB3 0.01 -0.04 0.09 -0.04 2.03 2.05 2gf5A12 MET 48 HG2 0.02 -0.04 0.03 -0.04 2.63 2.60 2gf5A12 MET 48 HG3 0.02 -0.02 0.16 -0.04 2.56 2.68 2gf5A12 MET 48 HE3 -0.00 0.04 -0.00 -0.04 2.10 2.09 2gf5A12 LEU 49 H 0.04 0.17 -0.70 -0.55 8.37 7.34 2gf5A12 LEU 49 HA 0.02 0.08 0.84 -0.75 4.35 4.54 2gf5A12 LEU 49 HB2 -0.01 0.06 0.13 -0.04 1.64 1.78 2gf5A12 LEU 49 HB3 0.01 0.04 0.03 -0.04 1.64 1.68 2gf5A12 LEU 49 HG 0.01 -0.17 -0.02 -0.04 1.64 1.42 2gf5A12 LEU 49 HD13 -0.00 0.01 0.01 -0.04 0.93 0.91 2gf5A12 LEU 49 HD23 -0.02 -0.01 -0.08 -0.04 0.89 0.74 2gf5A12 LEU 50 H 0.08 0.48 -0.02 -0.55 8.37 8.36 2gf5A12 LEU 50 HA 0.06 0.09 0.61 -0.75 4.35 4.36 2gf5A12 LEU 50 HB2 0.11 0.06 0.16 -0.04 1.64 1.93 2gf5A12 LEU 50 HB3 0.08 0.19 0.12 -0.04 1.64 1.98 2gf5A12 LEU 50 HG 0.07 -0.00 -0.13 -0.04 1.64 1.53 2gf5A12 LEU 50 HD13 0.12 0.00 -0.13 -0.04 0.93 0.88 2gf5A12 LEU 50 HD23 0.08 -0.01 -0.00 -0.04 0.89 0.92 2gf5A12 GLU 51 H 0.04 0.11 -0.47 -0.55 8.60 7.73 2gf5A12 GLU 51 HA 0.04 0.06 0.21 -0.75 4.29 3.84 2gf5A12 GLU 51 HB2 0.04 0.20 0.11 -0.04 2.09 2.39 2gf5A12 GLU 51 HB3 0.03 -0.04 0.18 -0.04 1.99 2.12 2gf5A12 GLU 51 HG2 0.02 -0.05 -0.02 -0.04 2.34 2.25 2gf5A12 GLU 51 HG3 0.02 -0.01 -0.09 -0.04 2.34 2.22 2gf5A12 GLN 52 H 0.02 0.25 0.09 -0.55 8.47 8.29 2gf5A12 GLN 52 HA 0.02 0.03 0.55 -0.75 4.36 4.21 2gf5A12 GLN 52 HB2 0.02 0.06 0.12 -0.04 2.15 2.30 2gf5A12 GLN 52 HB3 0.02 -0.06 0.11 -0.04 2.02 2.05 2gf5A12 GLN 52 HG2 0.02 -0.04 0.05 -0.04 2.40 2.38 2gf5A12 GLN 52 HG3 0.02 -0.03 0.11 -0.04 2.39 2.44 2gf5A12 GLN 52 HE21 0.01 0.58 0.09 -0.04 6.97 7.61 2gf5A12 GLN 52 HE22 0.01 -0.09 -0.03 -0.04 7.69 7.54 2gf5A12 ASN 53 H 0.03 0.22 -0.95 -0.55 8.53 7.28 2gf5A12 ASN 53 HA 0.03 0.19 0.28 -0.75 4.76 4.50 2gf5A12 ASN 53 HB2 0.03 0.14 -0.35 -0.04 2.88 2.66 2gf5A12 ASN 53 HB3 0.03 -0.05 -0.09 -0.04 2.79 2.65 2gf5A12 ASN 53 HD21 0.04 0.51 0.16 -0.04 7.03 7.69 2gf5A12 ASN 53 HD22 0.03 -0.22 0.10 -0.04 7.74 7.60 2gf5A12 ASP 54 H 0.02 0.19 -0.07 -0.55 8.40 7.99 2gf5A12 ASP 54 HA 0.01 0.10 0.67 -0.75 4.63 4.66 2gf5A12 ASP 54 HB2 0.01 -0.02 0.08 -0.04 2.71 2.73 2gf5A12 ASP 54 HB3 0.01 -0.06 -0.02 -0.04 2.70 2.58 2gf5A12 LEU 55 H 0.02 0.03 -0.06 -0.55 8.37 7.82 2gf5A12 LEU 55 HA 0.01 0.16 0.75 -0.75 4.35 4.52 2gf5A12 LEU 55 HB2 0.02 -0.02 0.01 -0.04 1.64 1.62 2gf5A12 LEU 55 HB3 0.02 -0.11 -0.08 -0.04 1.64 1.43 2gf5A12 LEU 55 HG 0.04 0.07 -0.15 -0.04 1.64 1.56 2gf5A12 LEU 55 HD13 0.10 0.01 -0.24 -0.04 0.93 0.77 2gf5A12 LEU 55 HD23 0.03 -0.02 -0.10 -0.04 0.89 0.75 2gf5A12 GLU 56 H -0.01 0.13 0.03 -0.55 8.60 8.20 2gf5A12 GLU 56 HA 0.01 0.31 0.68 -0.75 4.29 4.53 2gf5A12 GLU 56 HB2 -0.02 0.05 0.03 -0.04 2.09 2.11 2gf5A12 GLU 56 HB3 -0.01 0.08 -0.09 -0.04 1.99 1.93 2gf5A12 GLU 56 HG2 0.01 0.03 -0.00 -0.04 2.34 2.34 2gf5A12 GLU 56 HG3 -0.01 0.07 -0.05 -0.04 2.34 2.31 2gf5A12 PRO 57 HA 0.10 0.13 0.26 -0.51 4.44 4.43 2gf5A12 PRO 57 HB2 0.06 0.03 0.20 -0.04 2.28 2.53 2gf5A12 PRO 57 HB3 0.08 0.09 0.11 -0.04 2.02 2.26 2gf5A12 PRO 57 HG2 -0.02 -0.05 0.02 -0.04 2.03 1.94 2gf5A12 PRO 57 HG3 0.02 0.03 0.06 -0.04 2.03 2.10 2gf5A12 PRO 57 HD2 -0.01 0.12 0.18 -0.04 3.68 3.94 2gf5A12 PRO 57 HD3 0.03 0.28 0.15 -0.04 3.65 4.06 2gf5A12 GLY 58 H -0.19 0.01 -0.75 -0.55 8.43 6.96 2gf5A12 GLY 58 HA2 -0.53 0.17 0.62 -0.51 4.01 3.76 2gf5A12 GLY 58 HA3 -0.41 -0.01 0.30 -0.51 4.01 3.38 2gf5A12 HIS 59 H -0.61 0.17 0.06 -0.55 8.41 7.49 2gf5A12 HIS 59 HA -0.17 0.10 0.39 -0.75 4.63 4.20 2gf5A12 HIS 59 HB2 -0.08 -0.02 0.26 -0.04 3.26 3.38 2gf5A12 HIS 59 HB3 -0.07 0.00 0.11 -0.04 3.20 3.20 2gf5A12 HIS 59 HD2 -0.06 0.01 -0.03 -0.04 6.97 6.85 2gf5A12 HIS 59 HE1 -0.05 0.08 0.04 -0.04 7.75 7.78 2gf5A12 THR 60 H -0.26 0.49 0.27 -0.55 8.28 8.24 2gf5A12 THR 60 HA -0.02 0.08 0.44 -0.75 4.39 4.13 2gf5A12 THR 60 HB 0.10 -0.17 0.18 -0.04 4.32 4.40 2gf5A12 THR 60 HG23 -0.07 0.10 -0.11 -0.04 1.22 1.10 2gf5A12 GLU 61 H 0.01 0.31 -0.25 -0.55 8.60 8.13 2gf5A12 GLU 61 HA 0.02 -0.01 0.21 -0.75 4.29 3.76 2gf5A12 GLU 61 HB2 0.00 0.06 0.07 -0.04 2.09 2.18 2gf5A12 GLU 61 HB3 0.00 0.00 0.04 -0.04 1.99 1.99 2gf5A12 GLU 61 HG2 0.01 0.13 0.01 -0.04 2.34 2.45 2gf5A12 GLU 61 HG3 -0.02 0.04 0.02 -0.04 2.34 2.35 2gf5A12 LEU 62 H 0.01 0.14 -0.01 -0.55 8.37 7.96 2gf5A12 LEU 62 HA 0.00 0.11 0.52 -0.75 4.35 4.23 2gf5A12 LEU 62 HB2 0.00 0.06 0.04 -0.04 1.64 1.69 2gf5A12 LEU 62 HB3 0.00 0.00 0.02 -0.04 1.64 1.63 2gf5A12 LEU 62 HG -0.01 0.00 -0.24 -0.04 1.64 1.35 2gf5A12 LEU 62 HD13 -0.01 0.00 0.01 -0.04 0.93 0.89 2gf5A12 LEU 62 HD23 -0.00 0.01 -0.07 -0.04 0.89 0.78 2gf5A12 LEU 63 H 0.03 0.52 0.01 -0.55 8.37 8.38 2gf5A12 LEU 63 HA -0.03 0.11 0.43 -0.75 4.35 4.10 2gf5A12 LEU 63 HB2 0.03 -0.01 0.06 -0.04 1.64 1.68 2gf5A12 LEU 63 HB3 0.10 0.18 0.16 -0.04 1.64 2.03 2gf5A12 LEU 63 HG 0.11 -0.01 -0.14 -0.04 1.64 1.56 2gf5A12 LEU 63 HD13 -0.34 0.00 -0.04 -0.04 0.93 0.52 2gf5A12 LEU 63 HD23 0.33 0.02 -0.02 -0.04 0.89 1.18 2gf5A12 ARG 64 H 0.03 0.12 -0.56 -0.55 8.46 7.50 2gf5A12 ARG 64 HA 0.08 0.06 0.19 -0.75 4.34 3.91 2gf5A12 ARG 64 HB2 0.06 -0.01 -0.19 -0.04 1.90 1.73 2gf5A12 ARG 64 HB3 0.04 0.02 -0.18 -0.04 1.80 1.64 2gf5A12 ARG 64 HG2 0.04 0.03 -0.23 -0.04 1.67 1.47 2gf5A12 ARG 64 HG3 0.07 -0.01 -0.09 -0.04 1.67 1.60 2gf5A12 ARG 64 HD2 0.04 -0.02 -0.14 -0.04 3.22 3.07 2gf5A12 ARG 64 HD3 0.03 -0.03 -0.15 -0.04 3.22 3.04 2gf5A12 GLU 65 H 0.02 0.50 -0.16 -0.55 8.60 8.41 2gf5A12 GLU 65 HA 0.02 0.06 0.47 -0.75 4.29 4.08 2gf5A12 GLU 65 HB2 0.01 -0.03 0.04 -0.04 2.09 2.07 2gf5A12 GLU 65 HB3 0.01 0.03 0.10 -0.04 1.99 2.09 2gf5A12 GLU 65 HG2 0.00 0.07 0.20 -0.04 2.34 2.57 2gf5A12 GLU 65 HG3 0.00 0.11 0.11 -0.04 2.34 2.51 2gf5A12 LEU 66 H -0.00 0.35 -0.31 -0.55 8.37 7.87 2gf5A12 LEU 66 HA -0.00 0.05 0.44 -0.75 4.35 4.08 2gf5A12 LEU 66 HB2 -0.04 0.11 0.14 -0.04 1.64 1.81 2gf5A12 LEU 66 HB3 -0.04 -0.03 0.03 -0.04 1.64 1.56 2gf5A12 LEU 66 HG -0.02 0.11 0.11 -0.04 1.64 1.80 2gf5A12 LEU 66 HD13 -0.06 -0.03 -0.03 -0.04 0.93 0.77 2gf5A12 LEU 66 HD23 -0.02 -0.01 0.01 -0.04 0.89 0.83 2gf5A12 LEU 67 H 0.02 0.56 -0.10 -0.55 8.37 8.30 2gf5A12 LEU 67 HA 0.04 0.00 0.45 -0.75 4.35 4.09 2gf5A12 LEU 67 HB2 0.07 0.14 0.09 -0.04 1.64 1.90 2gf5A12 LEU 67 HB3 0.09 -0.05 -0.02 -0.04 1.64 1.62 2gf5A12 LEU 67 HG 0.17 -0.03 -0.04 -0.04 1.64 1.70 2gf5A12 LEU 67 HD13 0.14 -0.01 0.00 -0.04 0.93 1.02 2gf5A12 LEU 67 HD23 -0.05 0.03 -0.03 -0.04 0.89 0.80 2gf5A12 ALA 68 H 0.03 0.34 -0.55 -0.55 8.40 7.68 2gf5A12 ALA 68 HA 0.05 0.08 0.36 -0.75 4.34 4.08 2gf5A12 ALA 68 HB3 0.03 0.02 0.02 -0.04 1.41 1.44 2gf5A12 SER 69 H 0.02 0.27 -0.33 -0.55 8.46 7.88 2gf5A12 SER 69 HA 0.01 0.06 0.38 -0.75 4.49 4.19 2gf5A12 SER 69 HB2 0.01 0.14 0.22 -0.04 3.95 4.28 2gf5A12 SER 69 HB3 0.01 -0.06 0.09 -0.04 3.93 3.92 2gf5A12 LEU 70 H 0.02 0.30 -0.21 -0.55 8.37 7.93 2gf5A12 LEU 70 HA 0.02 0.05 0.31 -0.75 4.35 3.97 2gf5A12 LEU 70 HB2 0.02 0.16 0.14 -0.04 1.64 1.92 2gf5A12 LEU 70 HB3 0.04 0.09 -0.00 -0.04 1.64 1.72 2gf5A12 LEU 70 HG 0.03 -0.02 0.16 -0.04 1.64 1.76 2gf5A12 LEU 70 HD13 0.02 -0.01 0.02 -0.04 0.93 0.92 2gf5A12 LEU 70 HD23 0.05 -0.02 0.01 -0.04 0.89 0.89 2gf5A12 ARG 71 H 0.02 0.18 -1.92 -0.55 8.46 6.18 2gf5A12 ARG 71 HA 0.01 0.13 0.20 -0.75 4.34 3.93 2gf5A12 ARG 71 HB2 0.00 0.10 -0.03 -0.04 1.90 1.93 2gf5A12 ARG 71 HB3 -0.03 -0.08 0.17 -0.04 1.80 1.81 2gf5A12 ARG 71 HG2 0.00 0.13 -0.09 -0.04 1.67 1.67 2gf5A12 ARG 71 HG3 -0.01 -0.09 -0.03 -0.04 1.67 1.50 2gf5A12 ARG 71 HD2 -0.01 -0.07 0.05 -0.04 3.22 3.15 2gf5A12 ARG 71 HD3 -0.03 -0.08 0.06 -0.04 3.22 3.14 2gf5A12 ARG 72 H 0.07 0.13 -0.26 -0.55 8.46 7.84 2gf5A12 ARG 72 HA 0.16 0.00 0.47 -0.75 4.34 4.21 2gf5A12 ARG 72 HB2 0.07 0.14 0.15 -0.04 1.90 2.22 2gf5A12 ARG 72 HB3 0.08 -0.20 0.16 -0.04 1.80 1.80 2gf5A12 ARG 72 HG2 0.06 -0.01 0.05 -0.04 1.67 1.73 2gf5A12 ARG 72 HG3 0.08 -0.04 0.04 -0.04 1.67 1.70 2gf5A12 ARG 72 HD2 0.05 0.04 -0.00 -0.04 3.22 3.28 2gf5A12 ARG 72 HD3 0.05 0.02 -0.01 -0.04 3.22 3.24 2gf5A12 HIS 73 HA 0.02 0.06 0.34 -0.75 4.63 4.30 2gf5A12 HIS 73 HB2 0.02 -0.01 0.06 -0.04 3.26 3.29 2gf5A12 HIS 73 HB3 0.02 0.11 0.15 -0.04 3.20 3.44 2gf5A12 HIS 73 HD2 0.01 0.00 0.00 -0.04 6.97 6.94 2gf5A12 HIS 73 HE1 0.01 0.01 0.05 -0.04 7.75 7.77 2gf5A12 ASP 74 H -0.06 0.19 -0.19 -0.55 8.40 7.80 2gf5A12 ASP 74 HA -0.17 0.07 0.32 -0.75 4.63 4.09 2gf5A12 ASP 74 HB2 -0.09 0.04 -0.01 -0.04 2.71 2.61 2gf5A12 ASP 74 HB3 -0.12 0.00 0.04 -0.04 2.70 2.58 2gf5A12 LEU 75 H 0.02 0.16 -0.17 -0.55 8.37 7.84 2gf5A12 LEU 75 HA 0.04 0.06 0.56 -0.75 4.35 4.25 2gf5A12 LEU 75 HB2 0.07 0.15 0.09 -0.04 1.64 1.90 2gf5A12 LEU 75 HB3 0.06 -0.01 0.02 -0.04 1.64 1.68 2gf5A12 LEU 75 HG 0.05 -0.06 0.03 -0.04 1.64 1.61 2gf5A12 LEU 75 HD13 0.06 0.02 0.03 -0.04 0.93 0.99 2gf5A12 LEU 75 HD23 0.02 0.00 -0.06 -0.04 0.89 0.81 2gf5A12 LEU 76 H 0.07 0.41 -0.12 -0.55 8.37 8.18 2gf5A12 LEU 76 HA 0.08 0.02 0.49 -0.75 4.35 4.18 2gf5A12 LEU 76 HB2 0.06 0.16 0.09 -0.04 1.64 1.91 2gf5A12 LEU 76 HB3 0.06 -0.04 -0.05 -0.04 1.64 1.56 2gf5A12 LEU 76 HG 0.08 0.24 -0.07 -0.04 1.64 1.84 2gf5A12 LEU 76 HD13 0.06 -0.01 -0.08 -0.04 0.93 0.86 2gf5A12 LEU 76 HD23 0.07 -0.02 -0.17 -0.04 0.89 0.73 2gf5A12 ARG 77 H 0.03 0.43 -0.13 -0.55 8.46 8.25 2gf5A12 ARG 77 HA 0.02 -0.01 0.31 -0.75 4.34 3.90 2gf5A12 ARG 77 HB2 -0.03 0.07 0.14 -0.04 1.90 2.03 2gf5A12 ARG 77 HB3 -0.02 -0.03 -0.01 -0.04 1.80 1.69 2gf5A12 ARG 77 HG2 -0.03 0.29 0.05 -0.04 1.67 1.94 2gf5A12 ARG 77 HG3 -0.04 -0.05 -0.01 -0.04 1.67 1.53 2gf5A12 ARG 77 HD2 0.01 -0.02 -0.00 -0.04 3.22 3.17 2gf5A12 ARG 77 HD3 0.00 -0.03 0.02 -0.04 3.22 3.18 2gf5A12 ARG 78 H 0.03 0.53 -0.15 -0.55 8.46 8.31 2gf5A12 ARG 78 HA -0.00 0.02 0.56 -0.75 4.34 4.17 2gf5A12 ARG 78 HB2 0.14 -0.06 0.05 -0.04 1.90 1.99 2gf5A12 ARG 78 HB3 0.04 -0.01 0.11 -0.04 1.80 1.89 2gf5A12 ARG 78 HG2 0.07 0.21 0.18 -0.04 1.67 2.08 2gf5A12 ARG 78 HG3 0.13 -0.03 -0.06 -0.04 1.67 1.68 2gf5A12 ARG 78 HD2 0.08 -0.05 -0.02 -0.04 3.22 3.19 2gf5A12 ARG 78 HD3 0.03 -0.01 -0.04 -0.04 3.22 3.16 2gf5A12 VAL 79 H 0.13 0.48 -0.11 -0.55 8.24 8.18 2gf5A12 VAL 79 HA 0.33 0.00 0.45 -0.75 4.13 4.16 2gf5A12 VAL 79 HB 0.14 0.14 0.22 -0.04 2.12 2.58 2gf5A12 VAL 79 HG13 0.21 -0.03 -0.09 -0.04 0.97 1.02 2gf5A12 VAL 79 HG23 0.18 -0.01 0.01 -0.04 0.95 1.08 2gf5A12 ASP 80 H 0.09 0.72 -0.03 -0.55 8.40 8.63 2gf5A12 ASP 80 HA 0.06 -0.01 0.32 -0.75 4.63 4.25 2gf5A12 ASP 80 HB2 0.03 0.14 0.05 -0.04 2.71 2.88 2gf5A12 ASP 80 HB3 0.03 -0.02 -0.06 -0.04 2.70 2.61 2gf5A12 ASP 81 H 0.03 0.21 -0.46 -0.55 8.40 7.63 2gf5A12 ASP 81 HA -0.05 -0.00 0.35 -0.75 4.63 4.18 2gf5A12 ASP 81 HB2 -0.07 0.16 0.16 -0.04 2.71 2.93 2gf5A12 ASP 81 HB3 -0.20 0.07 0.13 -0.04 2.70 2.65 2gf5A12 PHE 82 H 0.02 0.35 -0.12 -0.55 8.34 8.04 2gf5A12 PHE 82 HA -0.00 -0.06 0.73 -0.75 4.62 4.53 2gf5A12 PHE 82 HB2 0.02 0.16 0.15 -0.04 3.15 3.44 2gf5A12 PHE 82 HB3 -0.00 -0.07 -0.04 -0.04 3.06 2.91 2gf5A12 PHE 82 HD2 0.02 0.08 0.07 -0.04 7.28 7.40 2gf5A12 PHE 82 HE2 0.00 -0.02 -0.02 -0.04 7.38 7.30 2gf5A12 PHE 82 HZ -0.00 -0.03 -0.01 -0.04 7.32 7.23 2gf5A12 GLU 83 H 0.07 0.26 -0.06 -0.55 8.60 8.33 2gf5A12 GLU 83 HA -0.01 -0.06 0.30 -0.75 4.29 3.77 2gf5A12 GLU 83 HB2 -0.01 0.08 0.05 -0.04 2.09 2.17 2gf5A12 GLU 83 HB3 -0.10 -0.08 -0.00 -0.04 1.99 1.77 2gf5A12 GLU 83 HG2 -0.16 0.03 -0.09 -0.04 2.34 2.07 2gf5A12 GLU 83 HG3 -0.46 -0.11 -0.25 -0.04 2.34 1.48 2gf5A12 ALA 84 HA 0.04 0.04 0.51 -0.75 4.34 4.17 2gf5A12 ALA 84 HB3 0.00 0.04 0.07 -0.04 1.41 1.47 2gf5A12 GLY 85 H 0.01 0.45 -0.15 -0.55 8.43 8.20 2gf5A12 GLY 85 HA2 0.00 0.14 0.82 -0.51 4.01 4.46 2gf5A12 GLY 85 HA3 -0.02 -0.01 0.24 -0.51 4.01 3.71 2gf5A12 ALA 86 H 0.05 0.64 0.27 -0.55 8.40 8.81 2gf5A12 ALA 86 HA 0.04 0.10 0.56 -0.75 4.34 4.29 2gf5A12 ALA 86 HB3 0.17 0.01 0.17 -0.04 1.41 1.71 2gf5A12 ALA 87 H 0.03 0.20 -0.63 -0.55 8.40 7.46 2gf5A12 ALA 87 HA 0.01 0.04 0.17 -0.75 4.34 3.80 2gf5A12 ALA 87 HB3 0.01 -0.01 0.10 -0.04 1.41 1.46 2gf5A12 ALA 88 H 0.02 0.40 -0.18 -0.55 8.40 8.10 2gf5A12 ALA 88 HA 0.01 0.10 0.87 -0.75 4.34 4.56 2gf5A12 ALA 88 HB3 0.01 -0.01 0.09 -0.04 1.41 1.46 2gf5A12 GLY 89 H -0.00 0.05 0.01 -0.55 8.43 7.95 2gf5A12 GLY 89 HA2 -0.00 -0.11 0.28 -0.51 4.01 3.67 2gf5A12 GLY 89 HA3 0.00 -0.01 0.39 -0.51 4.01 3.88 2gf5A12 ALA 90 HA -0.02 0.22 0.47 -0.75 4.34 4.25 2gf5A12 ALA 90 HB3 -0.02 0.04 -0.04 -0.04 1.41 1.35 2gf5A12 ALA 91 H -0.04 0.20 -0.20 -0.55 8.40 7.81 2gf5A12 ALA 91 HA -0.03 0.26 0.62 -0.75 4.34 4.44 2gf5A12 ALA 91 HB3 -0.08 -0.03 -0.03 -0.04 1.41 1.23 2gf5A12 PRO 92 HA -0.00 0.40 -0.23 -0.51 4.44 4.10 2gf5A12 PRO 92 HB2 0.01 -0.02 -0.07 -0.04 2.28 2.16 2gf5A12 PRO 92 HB3 -0.00 0.19 -0.03 -0.04 2.02 2.14 2gf5A12 PRO 92 HG2 0.01 -0.08 0.06 -0.04 2.03 1.98 2gf5A12 PRO 92 HG3 0.01 0.08 0.03 -0.04 2.03 2.11 2gf5A12 PRO 92 HD2 0.01 0.02 0.16 -0.04 3.68 3.84 2gf5A12 PRO 92 HD3 0.01 0.34 0.19 -0.04 3.65 4.15 2gf5A12 GLY 93 H 0.01 0.17 -0.07 -0.55 8.43 7.99 2gf5A12 GLY 93 HA2 0.02 0.03 0.35 -0.51 4.01 3.91 2gf5A12 GLY 93 HA3 0.02 0.09 0.30 -0.51 4.01 3.91 2gf5A12 GLU 94 H -0.00 0.31 -0.34 -0.55 8.60 8.02 2gf5A12 GLU 94 HA 0.00 0.05 0.37 -0.75 4.29 3.96 2gf5A12 GLU 94 HB2 -0.01 0.22 0.10 -0.04 2.09 2.36 2gf5A12 GLU 94 HB3 -0.00 -0.03 -0.02 -0.04 1.99 1.90 2gf5A12 GLU 94 HG2 -0.03 -0.03 0.07 -0.04 2.34 2.31 2gf5A12 GLU 94 HG3 -0.02 -0.01 0.07 -0.04 2.34 2.34 2gf5A12 GLU 95 H 0.01 0.42 -0.21 -0.55 8.60 8.28 2gf5A12 GLU 95 HA 0.02 0.04 0.44 -0.75 4.29 4.04 2gf5A12 GLU 95 HB2 0.02 -0.03 0.15 -0.04 2.09 2.18 2gf5A12 GLU 95 HB3 0.01 -0.04 0.06 -0.04 1.99 1.99 2gf5A12 GLU 95 HG2 0.01 -0.09 0.06 -0.04 2.34 2.28 2gf5A12 GLU 95 HG3 0.01 0.28 0.17 -0.04 2.34 2.76 2gf5A12 ASP 96 H 0.03 0.22 0.04 -0.55 8.40 8.14 2gf5A12 ASP 96 HA 0.04 0.02 0.51 -0.75 4.63 4.45 2gf5A12 ASP 96 HB2 0.04 0.11 0.16 -0.04 2.71 2.98 2gf5A12 ASP 96 HB3 0.05 -0.03 -0.02 -0.04 2.70 2.66 2gf5A12 LEU 97 H 0.06 0.65 -0.04 -0.55 8.37 8.49 2gf5A12 LEU 97 HA 0.14 -0.06 0.40 -0.75 4.35 4.08 2gf5A12 LEU 97 HB2 0.06 0.07 0.01 -0.04 1.64 1.74 2gf5A12 LEU 97 HB3 0.05 0.09 0.11 -0.04 1.64 1.85 2gf5A12 LEU 97 HG 0.03 -0.01 -0.26 -0.04 1.64 1.36 2gf5A12 LEU 97 HD13 0.16 -0.07 -0.25 -0.04 0.93 0.73 2gf5A12 LEU 97 HD23 -0.07 0.01 -0.09 -0.04 0.89 0.70 2gf5A12 CYS 98 H 0.09 0.67 -0.11 -0.55 8.50 8.60 2gf5A12 CYS 98 HA 0.39 0.01 0.55 -0.75 4.58 4.77 2gf5A12 CYS 98 HB2 0.10 0.09 0.17 -0.04 2.97 3.29 2gf5A12 CYS 98 HB3 0.07 0.09 0.12 -0.04 2.97 3.20 2gf5A12 ALA 99 H 0.07 0.34 -0.24 -0.55 8.40 8.02 2gf5A12 ALA 99 HA -0.01 -0.00 0.57 -0.75 4.34 4.14 2gf5A12 ALA 99 HB3 0.02 0.01 0.14 -0.04 1.41 1.54 2gf5A12 ALA 100 H 0.12 0.46 -0.10 -0.55 8.40 8.32 2gf5A12 ALA 100 HA 0.07 -0.04 0.33 -0.75 4.34 3.95 2gf5A12 ALA 100 HB3 0.13 0.01 0.09 -0.04 1.41 1.60 2gf5A12 PHE 101 H 0.43 0.20 -0.02 -0.55 8.34 8.40 2gf5A12 PHE 101 HA 0.15 -0.01 0.57 -0.75 4.62 4.58 2gf5A12 PHE 101 HB2 0.38 -0.06 0.12 -0.04 3.15 3.54 2gf5A12 PHE 101 HB3 0.23 0.20 0.20 -0.04 3.06 3.65 2gf5A12 PHE 101 HD2 0.12 -0.04 0.04 -0.04 7.28 7.36 2gf5A12 PHE 101 HE2 0.03 -0.02 -0.04 -0.04 7.38 7.32 2gf5A12 PHE 101 HZ 0.04 -0.01 -0.09 -0.04 7.32 7.21 2gf5A12 ASN 102 H -0.20 0.41 -0.16 -0.55 8.53 8.04 2gf5A12 ASN 102 HA -0.42 0.07 0.46 -0.75 4.76 4.12 2gf5A12 ASN 102 HB2 -0.39 -0.00 0.09 -0.04 2.88 2.54 2gf5A12 ASN 102 HB3 -0.19 0.20 0.21 -0.04 2.79 2.96 2gf5A12 ASN 102 HD21 -0.06 0.17 -0.05 -0.04 7.03 7.05 2gf5A12 ASN 102 HD22 -0.06 -0.07 -0.07 -0.04 7.74 7.50 2gf5A12 VAL 103 H -0.01 0.49 -0.25 -0.55 8.24 7.92 2gf5A12 VAL 103 HA -0.01 0.04 0.29 -0.75 4.13 3.69 2gf5A12 VAL 103 HB 0.03 0.20 0.25 -0.04 2.12 2.55 2gf5A12 VAL 103 HG13 0.03 -0.03 -0.03 -0.04 0.97 0.91 2gf5A12 VAL 103 HG23 -0.00 0.01 0.03 -0.04 0.95 0.94 2gf5A12 ILE 104 H 0.04 0.10 -0.91 -0.55 8.25 6.94 2gf5A12 ILE 104 HA 0.10 0.06 0.69 -0.75 4.18 4.28 2gf5A12 ILE 104 HB 0.21 0.11 0.14 -0.04 1.89 2.31 2gf5A12 ILE 104 HG12 0.09 -0.07 -0.02 -0.04 1.49 1.45 2gf5A12 ILE 104 HG13 0.10 0.02 -0.07 -0.04 1.21 1.22 2gf5A12 ILE 104 HG23 0.26 -0.02 0.01 -0.04 0.93 1.13 2gf5A12 ILE 104 HD13 0.13 -0.02 -0.12 -0.04 0.88 0.83 2gf5A12 CYS 105 H 0.01 0.20 -0.45 -0.55 8.50 7.70 2gf5A12 CYS 105 HA -0.05 0.07 0.02 -0.75 4.58 3.87 2gf5A12 CYS 105 HB2 -0.17 -0.07 0.09 -0.04 2.97 2.77 2gf5A12 CYS 105 HB3 0.08 0.12 0.11 -0.04 2.97 3.23 2gf5A12 ASP 106 H -0.00 -0.01 -0.83 -0.55 8.40 7.01 2gf5A12 ASP 106 HA -0.04 0.04 0.56 -0.75 4.63 4.44 2gf5A12 ASP 106 HB2 -0.02 0.11 0.05 -0.04 2.71 2.81 2gf5A12 ASP 106 HB3 0.01 0.05 -0.03 -0.04 2.70 2.68 2gf5A12 ASN 107 H 0.06 0.38 -0.20 -0.55 8.53 8.22 2gf5A12 ASN 107 HA 0.05 0.07 0.86 -0.75 4.76 4.99 2gf5A12 ASN 107 HB2 0.07 0.05 0.17 -0.04 2.88 3.13 2gf5A12 ASN 107 HB3 0.07 -0.03 -0.02 -0.04 2.79 2.76 2gf5A12 ASN 107 HD21 0.02 -0.02 -0.01 -0.04 7.03 6.98 2gf5A12 ASN 107 HD22 0.03 -0.08 0.01 -0.04 7.74 7.67 2gf5A12 VAL 108 H 0.10 0.19 0.12 -0.55 8.24 8.11 2gf5A12 VAL 108 HA 0.54 0.15 0.83 -0.75 4.13 4.91 2gf5A12 VAL 108 HB 0.23 -0.00 -0.01 -0.04 2.12 2.30 2gf5A12 VAL 108 HG13 -0.15 0.00 -0.36 -0.04 0.97 0.43 2gf5A12 VAL 108 HG23 0.02 0.00 0.05 -0.04 0.95 0.99 2gf5A12 GLY 109 H 0.18 0.18 0.15 -0.55 8.43 8.40 2gf5A12 GLY 109 HA2 0.09 0.16 0.77 -0.51 4.01 4.52 2gf5A12 GLY 109 HA3 0.02 0.06 0.37 -0.51 4.01 3.96 2gf5A12 LYS 110 H 0.02 0.19 0.10 -0.55 8.42 8.18 2gf5A12 LYS 110 HA 0.10 0.11 0.64 -0.75 4.32 4.42 2gf5A12 LYS 110 HB2 0.00 0.01 0.19 -0.04 1.87 2.03 2gf5A12 LYS 110 HB3 0.02 0.06 0.21 -0.04 1.79 2.04 2gf5A12 LYS 110 HG2 0.05 0.03 0.04 -0.04 1.46 1.54 2gf5A12 LYS 110 HG3 0.04 -0.03 0.08 -0.04 1.46 1.50 2gf5A12 LYS 110 HD2 0.01 -0.00 0.06 -0.04 1.69 1.72 2gf5A12 LYS 110 HD3 0.02 0.04 0.06 -0.04 1.68 1.76 2gf5A12 LYS 110 HE2 0.03 0.00 0.03 -0.04 2.99 3.01 2gf5A12 LYS 110 HE3 0.02 -0.01 0.03 -0.04 2.99 3.00 2gf5A12 ASP 111 H -0.22 0.25 -0.52 -0.55 8.40 7.37 2gf5A12 ASP 111 HA -0.20 0.21 0.61 -0.75 4.63 4.49 2gf5A12 ASP 111 HB2 -0.93 0.06 -0.03 -0.04 2.71 1.77 2gf5A12 ASP 111 HB3 -0.70 -0.03 -0.14 -0.04 2.70 1.79 2gf5A12 TRP 112 H -0.02 0.26 0.06 -0.55 7.97 7.71 2gf5A12 TRP 112 HA -0.03 0.01 -0.10 -0.75 4.62 3.74 2gf5A12 TRP 112 HB2 -0.01 0.05 0.04 -0.04 3.23 3.26 2gf5A12 TRP 112 HB3 -0.02 0.10 -0.07 -0.04 3.23 3.20 2gf5A12 TRP 112 HD1 -0.01 0.16 0.14 -0.04 7.22 7.47 2gf5A12 TRP 112 HE1 -0.01 -0.07 0.10 -0.04 10.20 10.19 2gf5A12 TRP 112 HE3 -0.04 0.01 -0.03 -0.04 7.59 7.49 2gf5A12 TRP 112 HZ2 0.00 0.17 0.01 -0.04 7.44 7.58 2gf5A12 TRP 112 HZ3 -0.08 0.03 -0.07 -0.04 7.13 6.97 2gf5A12 TRP 112 HH2 -0.00 0.03 -0.09 -0.04 7.19 7.08 2gf5A12 ARG 113 H -0.02 0.38 0.06 -0.55 8.46 8.33 2gf5A12 ARG 113 HA 0.07 0.17 0.77 -0.75 4.34 4.59 2gf5A12 ARG 113 HB2 0.04 0.05 0.03 -0.04 1.90 1.98 2gf5A12 ARG 113 HB3 0.07 0.07 0.01 -0.04 1.80 1.90 2gf5A12 ARG 113 HG2 0.00 0.04 -0.04 -0.04 1.67 1.63 2gf5A12 ARG 113 HG3 0.03 0.07 -0.02 -0.04 1.67 1.71 2gf5A12 ARG 113 HD2 -0.00 -0.13 -0.18 -0.04 3.22 2.86 2gf5A12 ARG 113 HD3 0.01 0.04 -0.03 -0.04 3.22 3.19 2gf5A12 ARG 114 H -0.05 0.02 0.20 -0.55 8.46 8.07 2gf5A12 ARG 114 HA -0.04 0.11 0.46 -0.75 4.34 4.10 2gf5A12 ARG 114 HB2 -0.07 -0.00 0.09 -0.04 1.90 1.88 2gf5A12 ARG 114 HB3 -0.07 -0.02 0.15 -0.04 1.80 1.82 2gf5A12 ARG 114 HG2 -0.18 -0.01 0.08 -0.04 1.67 1.51 2gf5A12 ARG 114 HG3 -0.14 -0.00 -0.32 -0.04 1.67 1.17 2gf5A12 ARG 114 HD2 -0.12 -0.02 -0.04 -0.04 3.22 3.00 2gf5A12 ARG 114 HD3 -0.08 0.00 -0.00 -0.04 3.22 3.10 2gf5A12 LEU 115 H -0.25 0.21 -0.20 -0.55 8.37 7.59 2gf5A12 LEU 115 HA -0.24 -0.00 0.38 -0.75 4.35 3.73 2gf5A12 LEU 115 HB2 -0.60 -0.08 -0.35 -0.04 1.64 0.57 2gf5A12 LEU 115 HB3 -0.25 0.07 -0.20 -0.04 1.64 1.22 2gf5A12 LEU 115 HG -1.71 -0.04 -0.15 -0.04 1.64 -0.30 2gf5A12 LEU 115 HD13 -0.25 0.02 -0.17 -0.04 0.93 0.48 2gf5A12 LEU 115 HD23 -0.52 -0.02 -0.08 -0.04 0.89 0.22 2gf5A12 ALA 116 H -0.01 0.16 -0.40 -0.55 8.40 7.60 2gf5A12 ALA 116 HA 0.00 -0.08 0.35 -0.75 4.34 3.85 2gf5A12 ALA 116 HB3 0.06 0.03 0.09 -0.04 1.41 1.55 2gf5A12 ARG 117 HA -0.00 0.11 0.46 -0.75 4.34 4.16 2gf5A12 ARG 117 HB2 -0.03 0.02 0.14 -0.04 1.90 2.00 2gf5A12 ARG 117 HB3 -0.01 -0.07 0.08 -0.04 1.80 1.75 2gf5A12 ARG 117 HG2 0.01 0.05 -0.03 -0.04 1.67 1.65 2gf5A12 ARG 117 HG3 0.00 0.16 0.04 -0.04 1.67 1.83 2gf5A12 ARG 117 HD2 -0.00 -0.03 -0.01 -0.04 3.22 3.14 2gf5A12 ARG 117 HD3 0.01 -0.05 -0.05 -0.04 3.22 3.09 2gf5A12 GLN 118 H -0.08 0.25 -0.13 -0.55 8.47 7.96 2gf5A12 GLN 118 HA -0.04 0.01 0.70 -0.75 4.36 4.27 2gf5A12 GLN 118 HB2 -0.13 0.01 0.10 -0.04 2.15 2.09 2gf5A12 GLN 118 HB3 -0.09 -0.12 0.04 -0.04 2.02 1.81 2gf5A12 GLN 118 HG2 -0.12 0.09 -0.08 -0.04 2.40 2.25 2gf5A12 GLN 118 HG3 -0.11 -0.13 -0.05 -0.04 2.39 2.06 2gf5A12 GLN 118 HE21 -0.07 0.53 -0.05 -0.04 6.97 7.34 2gf5A12 GLN 118 HE22 -0.05 -0.10 -0.11 -0.04 7.69 7.39 2gf5A12 LEU 119 H -0.09 0.44 -0.09 -0.55 8.37 8.09 2gf5A12 LEU 119 HA 0.00 -0.13 0.46 -0.75 4.35 3.92 2gf5A12 LEU 119 HB2 -0.14 0.11 0.11 -0.04 1.64 1.69 2gf5A12 LEU 119 HB3 -0.33 -0.13 0.15 -0.04 1.64 1.29 2gf5A12 LEU 119 HG -0.32 0.07 -0.05 -0.04 1.64 1.31 2gf5A12 LEU 119 HD13 -0.80 -0.05 -0.11 -0.04 0.93 -0.07 2gf5A12 LEU 119 HD23 -0.63 -0.04 -0.11 -0.04 0.89 0.07 2gf5A12 LYS 120 HA 0.04 0.03 0.14 -0.75 4.32 3.78 2gf5A12 LYS 120 HB2 0.11 0.01 -0.19 -0.04 1.87 1.76 2gf5A12 LYS 120 HB3 0.07 -0.12 0.13 -0.04 1.79 1.82 2gf5A12 LYS 120 HG2 0.08 0.18 -0.05 -0.04 1.46 1.63 2gf5A12 LYS 120 HG3 0.11 -0.10 -0.02 -0.04 1.46 1.41 2gf5A12 LYS 120 HD2 0.04 -0.09 -0.00 -0.04 1.69 1.60 2gf5A12 LYS 120 HD3 0.03 0.15 0.02 -0.04 1.68 1.84 2gf5A12 LYS 120 HE2 0.04 -0.06 0.01 -0.04 2.99 2.94 2gf5A12 LYS 120 HE3 0.02 -0.06 0.01 -0.04 2.99 2.92 2gf5A12 VAL 121 HA 0.07 -0.03 0.63 -0.75 4.13 4.05 2gf5A12 VAL 121 HB 0.05 0.04 -0.10 -0.04 2.12 2.06 2gf5A12 VAL 121 HG13 0.06 -0.03 -0.12 -0.04 0.97 0.83 2gf5A12 VAL 121 HG23 0.10 0.02 -0.06 -0.04 0.95 0.97 2gf5A12 SER 122 H 0.05 0.22 0.19 -0.55 8.46 8.37 2gf5A12 SER 122 HA 0.03 0.11 0.29 -0.75 4.49 4.17 2gf5A12 SER 122 HB2 0.02 -0.12 0.05 -0.04 3.95 3.86 2gf5A12 SER 122 HB3 0.03 0.14 0.12 -0.04 3.93 4.17 2gf5A12 ASP 123 H 0.02 0.19 0.15 -0.55 8.40 8.22 2gf5A12 ASP 123 HA 0.02 0.14 0.31 -0.75 4.63 4.35 2gf5A12 ASP 123 HB2 0.01 -0.11 0.17 -0.04 2.71 2.75 2gf5A12 ASP 123 HB3 0.01 0.04 0.04 -0.04 2.70 2.75 2gf5A12 THR 124 H 0.02 0.11 0.04 -0.55 8.28 7.89 2gf5A12 THR 124 HA 0.02 0.07 0.36 -0.75 4.39 4.08 2gf5A12 THR 124 HB 0.02 0.02 0.02 -0.04 4.32 4.34 2gf5A12 THR 124 HG23 0.01 0.01 0.01 -0.04 1.22 1.21 2gf5A12 LYS 125 H 0.03 0.19 -0.39 -0.55 8.42 7.70 2gf5A12 LYS 125 HA 0.04 0.02 0.56 -0.75 4.32 4.18 2gf5A12 LYS 125 HB2 0.04 0.21 0.09 -0.04 1.87 2.17 2gf5A12 LYS 125 HB3 0.04 -0.01 -0.01 -0.04 1.79 1.77 2gf5A12 LYS 125 HG2 0.03 -0.01 0.01 -0.04 1.46 1.45 2gf5A12 LYS 125 HG3 0.03 -0.11 -0.01 -0.04 1.46 1.32 2gf5A12 LYS 125 HD2 0.03 0.01 0.04 -0.04 1.69 1.73 2gf5A12 LYS 125 HD3 0.03 0.03 0.01 -0.04 1.68 1.71 2gf5A12 LYS 125 HE2 0.02 -0.07 0.00 -0.04 2.99 2.90 2gf5A12 LYS 125 HE3 0.02 0.05 0.02 -0.04 2.99 3.05 2gf5A12 ILE 126 H 0.03 0.67 -0.07 -0.55 8.25 8.33 2gf5A12 ILE 126 HA 0.05 -0.06 0.28 -0.75 4.18 3.70 2gf5A12 ILE 126 HB 0.03 0.04 0.05 -0.04 1.89 1.97 2gf5A12 ILE 126 HG12 0.03 0.09 -0.37 -0.04 1.49 1.20 2gf5A12 ILE 126 HG13 0.02 0.09 -0.15 -0.04 1.21 1.13 2gf5A12 ILE 126 HG23 0.03 -0.03 -0.16 -0.04 0.93 0.72 2gf5A12 ILE 126 HD13 0.04 -0.01 -0.14 -0.04 0.88 0.72 2gf5A12 ASP 127 H 0.03 0.58 -0.03 -0.55 8.40 8.42 2gf5A12 ASP 127 HA 0.02 -0.11 0.28 -0.75 4.63 4.07 2gf5A12 ASP 127 HB2 0.02 0.07 0.05 -0.04 2.71 2.80 2gf5A12 ASP 127 HB3 0.01 -0.10 0.02 -0.04 2.70 2.59 2gf5A12 SER 128 HA 0.02 0.00 0.57 -0.75 4.49 4.33 2gf5A12 SER 128 HB2 0.04 0.14 0.22 -0.04 3.95 4.32 2gf5A12 SER 128 HB3 0.04 -0.10 0.05 -0.04 3.93 3.88 2gf5A12 ILE 129 H 0.07 0.80 0.06 -0.55 8.25 8.63 2gf5A12 ILE 129 HA 0.21 -0.06 0.33 -0.75 4.18 3.90 2gf5A12 ILE 129 HB 0.09 0.07 0.04 -0.04 1.89 2.05 2gf5A12 ILE 129 HG12 0.07 0.17 -0.23 -0.04 1.49 1.46 2gf5A12 ILE 129 HG13 0.07 -0.08 -0.08 -0.04 1.21 1.08 2gf5A12 ILE 129 HG23 0.14 -0.03 -0.08 -0.04 0.93 0.92 2gf5A12 ILE 129 HD13 0.09 -0.05 -0.03 -0.04 0.88 0.85 2gf5A12 GLU 130 H 0.07 0.85 -0.05 -0.55 8.60 8.92 2gf5A12 GLU 130 HA 0.08 0.06 0.15 -0.75 4.29 3.83 2gf5A12 GLU 130 HB2 0.05 0.14 0.05 -0.04 2.09 2.28 2gf5A12 GLU 130 HB3 0.03 -0.01 0.03 -0.04 1.99 2.01 2gf5A12 GLU 130 HG2 0.03 -0.04 -0.10 -0.04 2.34 2.18 2gf5A12 GLU 130 HG3 0.03 -0.03 -0.19 -0.04 2.34 2.11 2gf5A12 ASP 131 H 0.03 0.49 -0.19 -0.55 8.40 8.18 2gf5A12 ASP 131 HA 0.00 -0.01 0.41 -0.75 4.63 4.28 2gf5A12 ASP 131 HB2 0.00 0.10 0.16 -0.04 2.71 2.93 2gf5A12 ASP 131 HB3 -0.01 0.12 0.10 -0.04 2.70 2.87 2gf5A12 ARG 132 H -0.01 0.28 -0.54 -0.55 8.46 7.64 2gf5A12 ARG 132 HA -0.17 0.03 0.44 -0.75 4.34 3.89 2gf5A12 ARG 132 HB2 -0.24 0.11 0.13 -0.04 1.90 1.86 2gf5A12 ARG 132 HB3 -0.56 -0.12 0.05 -0.04 1.80 1.14 2gf5A12 ARG 132 HG2 -0.07 0.04 0.04 -0.04 1.67 1.64 2gf5A12 ARG 132 HG3 -0.06 0.00 0.02 -0.04 1.67 1.59 2gf5A12 ARG 132 HD2 -0.06 -0.03 -0.00 -0.04 3.22 3.09 2gf5A12 ARG 132 HD3 -0.13 -0.06 0.01 -0.04 3.22 2.99 2gf5A12 TYR 133 H 0.02 0.54 -0.09 -0.55 8.29 8.20 2gf5A12 TYR 133 HA 0.02 0.03 0.82 -0.75 4.56 4.68 2gf5A12 TYR 133 HB2 0.03 0.18 0.13 -0.04 3.06 3.36 2gf5A12 TYR 133 HB3 0.03 -0.19 0.07 -0.04 2.98 2.85 2gf5A12 TYR 133 HD2 0.02 0.06 0.02 -0.04 7.15 7.20 2gf5A12 TYR 133 HE2 0.01 -0.02 -0.04 -0.04 6.85 6.77 2gf5A12 PRO 134 HA 0.06 0.23 0.23 -0.51 4.44 4.45 2gf5A12 PRO 134 HB2 0.03 -0.06 -0.02 -0.04 2.28 2.19 2gf5A12 PRO 134 HB3 0.02 0.14 0.06 -0.04 2.02 2.21 2gf5A12 PRO 134 HG2 0.03 -0.20 0.13 -0.04 2.03 1.94 2gf5A12 PRO 134 HG3 0.00 0.06 0.06 -0.04 2.03 2.11 2gf5A12 PRO 134 HD2 0.01 0.10 0.12 -0.04 3.68 3.87 2gf5A12 PRO 134 HD3 -0.01 0.36 -0.44 -0.04 3.65 3.52 2gf5A12 ARG 135 H 0.06 0.08 0.03 -0.55 8.46 8.07 2gf5A12 ARG 135 HA 0.05 0.14 0.57 -0.75 4.34 4.35 2gf5A12 ARG 135 HB2 0.04 -0.02 0.07 -0.04 1.90 1.95 2gf5A12 ARG 135 HB3 0.03 0.02 0.06 -0.04 1.80 1.87 2gf5A12 ARG 135 HG2 0.05 0.03 0.08 -0.04 1.67 1.79 2gf5A12 ARG 135 HG3 0.06 -0.09 -0.13 -0.04 1.67 1.46 2gf5A12 ARG 135 HD2 0.03 0.03 0.02 -0.04 3.22 3.25 2gf5A12 ARG 135 HD3 0.03 0.00 0.01 -0.04 3.22 3.22 2gf5A12 ASN 136 H 0.10 -0.02 -0.11 -0.55 8.53 7.95 2gf5A12 ASN 136 HA 0.06 -0.04 0.17 -0.75 4.76 4.20 2gf5A12 ASN 136 HB2 0.11 0.17 -0.00 -0.04 2.88 3.12 2gf5A12 ASN 136 HB3 0.04 -0.24 -0.01 -0.04 2.79 2.54 2gf5A12 ASN 136 HD21 0.13 -0.09 0.02 -0.04 7.03 7.05 2gf5A12 ASN 136 HD22 0.19 0.07 0.02 -0.04 7.74 7.98 2gf5A12 LEU 137 H 0.04 0.06 0.24 -0.55 8.37 8.17 2gf5A12 LEU 137 HA 0.12 0.15 0.82 -0.75 4.35 4.69 2gf5A12 LEU 137 HB2 0.05 -0.04 0.15 -0.04 1.64 1.75 2gf5A12 LEU 137 HB3 0.08 0.02 -0.04 -0.04 1.64 1.65 2gf5A12 LEU 137 HG 0.15 -0.01 0.06 -0.04 1.64 1.80 2gf5A12 LEU 137 HD13 0.06 0.03 -0.00 -0.04 0.93 0.97 2gf5A12 LEU 137 HD23 0.13 0.01 -0.14 -0.04 0.89 0.85 2gf5A12 THR 138 H -0.01 0.13 0.16 -0.55 8.28 8.01 2gf5A12 THR 138 HA -0.09 0.11 0.20 -0.75 4.39 3.86 2gf5A12 THR 138 HB -0.05 0.06 -0.06 -0.04 4.32 4.22 2gf5A12 THR 138 HG23 -0.03 0.01 0.06 -0.04 1.22 1.23 2gf5A12 GLU 139 H -0.10 0.12 -0.13 -0.55 8.60 7.94 2gf5A12 GLU 139 HA -0.15 0.10 0.69 -0.75 4.29 4.18 2gf5A12 GLU 139 HB2 -0.32 0.02 0.01 -0.04 2.09 1.76 2gf5A12 GLU 139 HB3 -0.65 0.07 0.01 -0.04 1.99 1.37 2gf5A12 GLU 139 HG2 -0.11 0.07 0.00 -0.04 2.34 2.26 2gf5A12 GLU 139 HG3 -0.12 0.04 0.01 -0.04 2.34 2.22 2gf5A12 ARG 140 H -0.05 0.21 -0.07 -0.55 8.46 8.00 2gf5A12 ARG 140 HA -0.06 0.08 0.05 -0.75 4.34 3.66 2gf5A12 ARG 140 HB2 0.13 0.07 0.01 -0.04 1.90 2.07 2gf5A12 ARG 140 HB3 0.17 0.06 -0.12 -0.04 1.80 1.86 2gf5A12 ARG 140 HG2 0.02 -0.14 -0.16 -0.04 1.67 1.35 2gf5A12 ARG 140 HG3 0.10 0.10 -0.08 -0.04 1.67 1.75 2gf5A12 ARG 140 HD2 0.07 0.02 -0.11 -0.04 3.22 3.16 2gf5A12 ARG 140 HD3 -0.03 -0.11 -0.16 -0.04 3.22 2.89 2gf5A12 VAL 141 H -0.18 0.55 -0.02 -0.55 8.24 8.03 2gf5A12 VAL 141 HA -0.61 0.04 0.60 -0.75 4.13 3.40 2gf5A12 VAL 141 HB -0.69 0.05 0.06 -0.04 2.12 1.50 2gf5A12 VAL 141 HG13 -1.02 0.05 0.03 -0.04 0.97 -0.01 2gf5A12 VAL 141 HG23 -0.22 -0.00 0.06 -0.04 0.95 0.74 2gf5A12 ARG 142 H -0.14 0.32 -0.17 -0.55 8.46 7.92 2gf5A12 ARG 142 HA -0.05 0.06 0.44 -0.75 4.34 4.03 2gf5A12 ARG 142 HB2 -0.09 0.09 0.15 -0.04 1.90 2.01 2gf5A12 ARG 142 HB3 -0.05 -0.01 0.01 -0.04 1.80 1.71 2gf5A12 ARG 142 HG2 -0.06 -0.01 0.02 -0.04 1.67 1.58 2gf5A12 ARG 142 HG3 -0.10 0.03 0.09 -0.04 1.67 1.64 2gf5A12 ARG 142 HD2 -0.05 -0.02 0.02 -0.04 3.22 3.13 2gf5A12 ARG 142 HD3 -0.05 -0.03 0.01 -0.04 3.22 3.11 2gf5A12 GLU 143 H -0.08 0.66 -0.08 -0.55 8.60 8.55 2gf5A12 GLU 143 HA -0.02 0.03 0.34 -0.75 4.29 3.89 2gf5A12 GLU 143 HB2 -0.10 -0.04 0.06 -0.04 2.09 1.97 2gf5A12 GLU 143 HB3 -0.06 0.02 0.11 -0.04 1.99 2.02 2gf5A12 GLU 143 HG2 0.02 -0.04 -0.03 -0.04 2.34 2.24 2gf5A12 GLU 143 HG3 -0.01 -0.01 -0.05 -0.04 2.34 2.22 2gf5A12 SER 144 H 0.02 0.20 -0.54 -0.55 8.46 7.60 2gf5A12 SER 144 HA 0.09 0.07 -0.11 -0.75 4.49 3.78 2gf5A12 SER 144 HB2 0.16 -0.03 0.03 -0.04 3.95 4.08 2gf5A12 SER 144 HB3 0.14 0.04 0.10 -0.04 3.93 4.16 2gf5A12 LEU 145 H 0.06 0.32 0.07 -0.55 8.37 8.28 2gf5A12 LEU 145 HA 0.19 0.06 0.53 -0.75 4.35 4.38 2gf5A12 LEU 145 HB2 0.09 0.18 0.14 -0.04 1.64 2.00 2gf5A12 LEU 145 HB3 0.05 -0.03 0.04 -0.04 1.64 1.67 2gf5A12 LEU 145 HG 0.08 -0.05 0.07 -0.04 1.64 1.71 2gf5A12 LEU 145 HD13 -0.21 0.03 0.03 -0.04 0.93 0.73 2gf5A12 LEU 145 HD23 0.23 -0.01 0.01 -0.04 0.89 1.07 2gf5A12 ARG 146 H 0.05 0.29 -0.37 -0.55 8.46 7.89 2gf5A12 ARG 146 HA 0.02 0.02 0.58 -0.75 4.34 4.21 2gf5A12 ARG 146 HB2 0.04 -0.03 0.08 -0.04 1.90 1.95 2gf5A12 ARG 146 HB3 0.03 0.20 0.11 -0.04 1.80 2.10 2gf5A12 ARG 146 HG2 0.02 -0.04 -0.03 -0.04 1.67 1.58 2gf5A12 ARG 146 HG3 0.02 -0.05 -0.04 -0.04 1.67 1.56 2gf5A12 ARG 146 HD2 0.01 -0.02 -0.44 -0.04 3.22 2.73 2gf5A12 ARG 146 HD3 0.01 -0.06 -0.10 -0.04 3.22 3.03 2gf5A12 ILE 147 H 0.07 0.46 -0.02 -0.55 8.25 8.21 2gf5A12 ILE 147 HA 0.04 0.00 0.52 -0.75 4.18 3.98 2gf5A12 ILE 147 HB 0.09 0.08 0.16 -0.04 1.89 2.17 2gf5A12 ILE 147 HG12 0.04 0.27 0.11 -0.04 1.49 1.88 2gf5A12 ILE 147 HG13 0.05 -0.05 -0.01 -0.04 1.21 1.16 2gf5A12 ILE 147 HG23 0.06 -0.01 -0.06 -0.04 0.93 0.88 2gf5A12 ILE 147 HD13 0.03 -0.03 -0.00 -0.04 0.88 0.84 2gf5A12 TRP 148 H 0.24 0.61 -0.09 -0.55 7.97 8.18 2gf5A12 TRP 148 HA -0.05 0.06 0.52 -0.75 4.62 4.39 2gf5A12 TRP 148 HB2 -0.03 0.08 0.14 -0.04 3.23 3.38 2gf5A12 TRP 148 HB3 -0.12 0.04 0.21 -0.04 3.23 3.31 2gf5A12 TRP 148 HD1 -0.06 0.16 0.05 -0.04 7.22 7.33 2gf5A12 TRP 148 HE1 -0.15 -0.06 -0.00 -0.04 10.20 9.95 2gf5A12 TRP 148 HE3 -0.36 0.08 0.07 -0.04 7.59 7.33 2gf5A12 TRP 148 HZ2 -0.05 -0.08 -0.09 -0.04 7.44 7.19 2gf5A12 TRP 148 HZ3 -0.28 -0.03 -0.01 -0.04 7.13 6.76 2gf5A12 TRP 148 HH2 0.00 -0.04 -0.13 -0.04 7.19 6.98 2gf5A12 LYS 149 H -0.17 0.48 0.07 -0.55 8.42 8.24 2gf5A12 LYS 149 HA -0.56 0.12 0.26 -0.75 4.32 3.38 2gf5A12 LYS 149 HB2 -0.22 0.12 0.15 -0.04 1.87 1.88 2gf5A12 LYS 149 HB3 -0.18 -0.04 0.06 -0.04 1.79 1.59 2gf5A12 LYS 149 HG2 -0.87 -0.06 0.02 -0.04 1.46 0.51 2gf5A12 LYS 149 HG3 -0.59 -0.06 0.03 -0.04 1.46 0.80 2gf5A12 LYS 149 HD2 -0.20 -0.04 0.07 -0.04 1.69 1.48 2gf5A12 LYS 149 HD3 -0.46 0.11 0.12 -0.04 1.68 1.41 2gf5A12 LYS 149 HE2 -0.91 -0.04 -0.05 -0.04 2.99 1.94 2gf5A12 LYS 149 HE3 -0.21 -0.08 -0.07 -0.04 2.99 2.58 2gf5A12 ASN 150 H -0.08 0.32 -0.73 -0.55 8.53 7.49 2gf5A12 ASN 150 HA -0.07 0.06 0.79 -0.75 4.76 4.78 2gf5A12 ASN 150 HB2 -0.02 0.14 0.12 -0.04 2.88 3.08 2gf5A12 ASN 150 HB3 -0.03 -0.10 -0.00 -0.04 2.79 2.62 2gf5A12 ASN 150 HD21 -0.01 -0.04 -0.01 -0.04 7.03 6.93 2gf5A12 ASN 150 HD22 -0.00 -0.07 -0.02 -0.04 7.74 7.60 2gf5A12 THR 151 H -0.09 0.39 -0.07 -0.55 8.28 7.95 2gf5A12 THR 151 HA -0.05 0.03 0.65 -0.75 4.39 4.26 2gf5A12 THR 151 HB -0.01 0.14 0.21 -0.04 4.32 4.62 2gf5A12 THR 151 HG23 -0.01 -0.04 -0.04 -0.04 1.22 1.09 2gf5A12 GLU 152 H -0.29 0.78 0.04 -0.55 8.60 8.58 2gf5A12 GLU 152 HA -0.17 0.05 0.80 -0.75 4.29 4.21 2gf5A12 GLU 152 HB2 -0.79 0.10 0.07 -0.04 2.09 1.43 2gf5A12 GLU 152 HB3 -0.36 -0.25 -0.07 -0.04 1.99 1.27 2gf5A12 GLU 152 HG2 -0.07 -0.02 -0.08 -0.04 2.34 2.13 2gf5A12 GLU 152 HG3 0.00 0.10 -0.08 -0.04 2.34 2.32 2gf5A12 LYS 153 H -0.16 0.02 0.00 -0.55 8.42 7.73 2gf5A12 LYS 153 HA -0.23 0.27 0.18 -0.75 4.32 3.78 2gf5A12 LYS 153 HB2 -0.11 0.18 -0.09 -0.04 1.87 1.80 2gf5A12 LYS 153 HB3 -0.10 -0.08 0.06 -0.04 1.79 1.63 2gf5A12 LYS 153 HG2 -0.06 -0.01 -0.00 -0.04 1.46 1.35 2gf5A12 LYS 153 HG3 -0.06 -0.09 -0.22 -0.04 1.46 1.05 2gf5A12 LYS 153 HD2 -0.11 0.09 0.13 -0.04 1.69 1.75 2gf5A12 LYS 153 HD3 -0.06 0.02 0.05 -0.04 1.68 1.65 2gf5A12 LYS 153 HE2 -0.03 -0.01 0.04 -0.04 2.99 2.95 2gf5A12 LYS 153 HE3 -0.01 -0.00 0.01 -0.04 2.99 2.94 2gf5A12 GLU 154 H -0.09 0.07 0.08 -0.55 8.60 8.11 2gf5A12 GLU 154 HA -0.09 0.22 0.76 -0.75 4.29 4.43 2gf5A12 GLU 154 HB2 -0.04 0.02 0.00 -0.04 2.09 2.03 2gf5A12 GLU 154 HB3 -0.03 -0.02 0.03 -0.04 1.99 1.94 2gf5A12 GLU 154 HG2 0.08 -0.06 0.02 -0.04 2.34 2.33 2gf5A12 GLU 154 HG3 -0.00 0.10 -0.11 -0.04 2.34 2.29 2gf5A12 ASN 155 H -0.15 -0.05 -0.32 -0.55 8.53 7.46 2gf5A12 ASN 155 HA -0.05 0.19 0.20 -0.75 4.76 4.34 2gf5A12 ASN 155 HB2 -0.06 -0.03 0.04 -0.04 2.88 2.79 2gf5A12 ASN 155 HB3 -0.09 0.04 0.03 -0.04 2.79 2.73 2gf5A12 ASN 155 HD21 -0.02 -0.05 -0.06 -0.04 7.03 6.86 2gf5A12 ASN 155 HD22 -0.00 0.09 -0.01 -0.04 7.74 7.78 2gf5A12 ALA 156 H -0.27 -0.06 -0.33 -0.55 8.40 7.19 2gf5A12 ALA 156 HA -0.08 0.01 0.50 -0.75 4.34 4.01 2gf5A12 ALA 156 HB3 -0.83 0.03 -0.06 -0.04 1.41 0.52 2gf5A12 THR 157 H 0.13 0.14 0.24 -0.55 8.28 8.23 2gf5A12 THR 157 HA 0.09 0.19 0.81 -0.75 4.39 4.72 2gf5A12 THR 157 HB 0.15 -0.11 0.05 -0.04 4.32 4.37 2gf5A12 THR 157 HG23 0.07 0.11 -0.03 -0.04 1.22 1.32 2gf5A12 VAL 158 H 0.13 0.21 0.11 -0.55 8.24 8.14 2gf5A12 VAL 158 HA 0.18 0.02 0.38 -0.75 4.13 3.95 2gf5A12 VAL 158 HB 0.09 0.03 0.07 -0.04 2.12 2.27 2gf5A12 VAL 158 HG13 0.09 0.00 -0.02 -0.04 0.97 1.00 2gf5A12 VAL 158 HG23 0.10 0.03 0.01 -0.04 0.95 1.06 2gf5A12 ALA 159 H 0.13 0.14 -0.08 -0.55 8.40 8.05 2gf5A12 ALA 159 HA 0.05 0.05 0.78 -0.75 4.34 4.47 2gf5A12 ALA 159 HB3 0.06 0.03 0.03 -0.04 1.41 1.49 2gf5A12 HIS 160 H 0.42 0.31 0.07 -0.55 8.41 8.66 2gf5A12 HIS 160 HA -0.01 0.12 0.71 -0.75 4.63 4.70 2gf5A12 HIS 160 HB2 0.17 0.06 0.14 -0.04 3.26 3.59 2gf5A12 HIS 160 HB3 -0.03 0.05 0.02 -0.04 3.20 3.20 2gf5A12 HIS 160 HD2 0.03 0.17 0.02 -0.04 6.97 7.15 2gf5A12 HIS 160 HE1 0.06 0.01 0.01 -0.04 7.75 7.78 2gf5A12 LEU 161 H 0.12 0.30 -0.13 -0.55 8.37 8.11 2gf5A12 LEU 161 HA -0.17 0.08 0.48 -0.75 4.35 3.98 2gf5A12 LEU 161 HB2 0.19 0.07 -0.01 -0.04 1.64 1.84 2gf5A12 LEU 161 HB3 0.13 0.12 0.02 -0.04 1.64 1.88 2gf5A12 LEU 161 HG 0.07 -0.07 -0.07 -0.04 1.64 1.53 2gf5A12 LEU 161 HD13 -0.09 0.00 -0.00 -0.04 0.93 0.79 2gf5A12 LEU 161 HD23 0.26 0.01 -0.13 -0.04 0.89 0.98 2gf5A12 VAL 162 H 0.04 0.25 -0.41 -0.55 8.24 7.57 2gf5A12 VAL 162 HA 0.01 0.02 0.58 -0.75 4.13 3.99 2gf5A12 VAL 162 HB 0.03 0.07 0.20 -0.04 2.12 2.38 2gf5A12 VAL 162 HG13 0.00 -0.02 -0.12 -0.04 0.97 0.79 2gf5A12 VAL 162 HG23 0.04 -0.01 -0.03 -0.04 0.95 0.90 2gf5A12 GLY 163 H -0.03 0.13 -0.59 -0.55 8.43 7.39 2gf5A12 GLY 163 HA2 -0.05 0.04 0.63 -0.51 4.01 4.12 2gf5A12 GLY 163 HA3 -0.07 0.11 0.31 -0.51 4.01 3.85 2gf5A12 ALA 164 H -0.14 0.40 -0.00 -0.55 8.40 8.12 2gf5A12 ALA 164 HA -0.19 0.05 0.41 -0.75 4.34 3.86 2gf5A12 ALA 164 HB3 -0.25 0.03 0.06 -0.04 1.41 1.22 2gf5A12 LEU 165 H -0.07 0.47 0.02 -0.55 8.37 8.25 2gf5A12 LEU 165 HA -0.04 -0.01 0.55 -0.75 4.35 4.10 2gf5A12 LEU 165 HB2 0.01 0.25 0.20 -0.04 1.64 2.06 2gf5A12 LEU 165 HB3 -0.01 0.03 0.04 -0.04 1.64 1.66 2gf5A12 LEU 165 HG 0.04 -0.01 -0.02 -0.04 1.64 1.62 2gf5A12 LEU 165 HD13 0.04 0.02 -0.14 -0.04 0.93 0.81 2gf5A12 LEU 165 HD23 0.01 -0.04 -0.24 -0.04 0.89 0.58 2gf5A12 ARG 166 H -0.05 0.48 -0.46 -0.55 8.46 7.87 2gf5A12 ARG 166 HA -0.03 -0.08 0.40 -0.75 4.34 3.87 2gf5A12 ARG 166 HB2 -0.05 0.26 0.13 -0.04 1.90 2.20 2gf5A12 ARG 166 HB3 -0.04 -0.06 -0.01 -0.04 1.80 1.65 2gf5A12 ARG 166 HG2 -0.02 -0.10 0.01 -0.04 1.67 1.52 2gf5A12 ARG 166 HG3 -0.02 -0.06 -0.01 -0.04 1.67 1.54 2gf5A12 ARG 166 HD2 -0.02 0.19 -0.03 -0.04 3.22 3.32 2gf5A12 ARG 166 HD3 -0.03 -0.03 -0.01 -0.04 3.22 3.11 2gf5A12 SER 167 H -0.11 0.39 -0.50 -0.55 8.46 7.69 2gf5A12 SER 167 HA -0.10 0.06 0.71 -0.75 4.49 4.41 2gf5A12 SER 167 HB2 -0.14 0.04 0.09 -0.04 3.95 3.89 2gf5A12 SER 167 HB3 -0.22 0.13 0.18 -0.04 3.93 3.98 2gf5A12 CYS 168 H -0.23 0.15 0.05 -0.55 8.50 7.92 2gf5A12 CYS 168 HA -0.14 -0.06 0.34 -0.75 4.58 3.96 2gf5A12 CYS 168 HB2 -0.05 0.14 0.15 -0.04 2.97 3.17 2gf5A12 CYS 168 HB3 0.00 -0.11 0.16 -0.04 2.97 2.98 2gf5A12 GLN 169 H -0.06 0.25 -1.23 -0.55 8.47 6.88 2gf5A12 GLN 169 HA -0.02 0.07 0.19 -0.75 4.36 3.84 2gf5A12 GLN 169 HB2 -0.03 0.15 -0.19 -0.04 2.15 2.03 2gf5A12 GLN 169 HB3 -0.01 0.06 0.06 -0.04 2.02 2.09 2gf5A12 GLN 169 HG2 -0.01 -0.07 0.08 -0.04 2.40 2.36 2gf5A12 GLN 169 HG3 -0.02 0.04 0.04 -0.04 2.39 2.41 2gf5A12 GLN 169 HE21 -0.00 -0.02 0.28 -0.04 6.97 7.18 2gf5A12 GLN 169 HE22 0.00 -0.03 0.09 -0.04 7.69 7.71 2gf5A12 MET 170 H -0.01 0.36 -0.23 -0.55 8.47 8.05 2gf5A12 MET 170 HA 0.02 0.20 0.75 -0.75 4.52 4.73 2gf5A12 MET 170 HB2 0.04 0.03 0.09 -0.04 2.15 2.26 2gf5A12 MET 170 HB3 0.04 -0.11 0.04 -0.04 2.03 1.96 2gf5A12 MET 170 HG2 0.04 0.10 -0.30 -0.04 2.63 2.43 2gf5A12 MET 170 HG3 0.08 0.13 -0.06 -0.04 2.56 2.67 2gf5A12 MET 170 HE3 0.07 0.05 -0.28 -0.04 2.10 1.89 2gf5A12 ASN 171 H 0.01 0.45 -0.14 -0.55 8.53 8.30 2gf5A12 ASN 171 HA 0.01 0.05 0.34 -0.75 4.76 4.41 2gf5A12 ASN 171 HB2 0.01 -0.04 0.14 -0.04 2.88 2.95 2gf5A12 ASN 171 HB3 0.01 0.01 0.03 -0.04 2.79 2.80 2gf5A12 ASN 171 HD21 0.00 -0.04 0.12 -0.04 7.03 7.07 2gf5A12 ASN 171 HD22 0.00 0.06 0.07 -0.04 7.74 7.82 2gf5A12 LEU 172 H 0.01 0.15 -0.04 -0.55 8.37 7.94 2gf5A12 LEU 172 HA 0.01 0.06 0.31 -0.75 4.35 3.97 2gf5A12 LEU 172 HB2 0.02 -0.07 0.05 -0.04 1.64 1.60 2gf5A12 LEU 172 HB3 0.01 0.06 0.03 -0.04 1.64 1.70 2gf5A12 LEU 172 HG 0.02 -0.03 0.09 -0.04 1.64 1.67 2gf5A12 LEU 172 HD13 0.01 0.03 0.02 -0.04 0.93 0.95 2gf5A12 LEU 172 HD23 0.01 0.01 0.02 -0.04 0.89 0.89 2gf5A12 VAL 173 H 0.02 0.09 -0.01 -0.55 8.24 7.79 2gf5A12 VAL 173 HA 0.03 -0.01 0.50 -0.75 4.13 3.89 2gf5A12 VAL 173 HB 0.04 0.01 0.03 -0.04 2.12 2.16 2gf5A12 VAL 173 HG13 0.03 0.04 0.07 -0.04 0.97 1.07 2gf5A12 VAL 173 HG23 0.05 0.02 -0.06 -0.04 0.95 0.92 2gf5A12 ALA 174 H 0.02 0.39 -0.27 -0.55 8.40 7.99 2gf5A12 ALA 174 HA 0.02 0.03 0.41 -0.75 4.34 4.05 2gf5A12 ALA 174 HB3 0.01 0.04 0.03 -0.04 1.41 1.45 2gf5A12 ASP 175 H 0.01 0.43 0.10 -0.55 8.40 8.39 2gf5A12 ASP 175 HA 0.01 0.01 0.47 -0.75 4.63 4.37 2gf5A12 ASP 175 HB2 0.01 0.07 0.13 -0.04 2.71 2.89 2gf5A12 ASP 175 HB3 0.01 -0.04 0.12 -0.04 2.70 2.75 2gf5A12 LEU 176 H 0.02 0.32 -0.22 -0.55 8.37 7.94 2gf5A12 LEU 176 HA 0.02 0.01 0.46 -0.75 4.35 4.08 2gf5A12 LEU 176 HB2 0.02 0.04 0.07 -0.04 1.64 1.73 2gf5A12 LEU 176 HB3 0.02 0.11 0.07 -0.04 1.64 1.80 2gf5A12 LEU 176 HG 0.02 -0.01 -0.16 -0.04 1.64 1.46 2gf5A12 LEU 176 HD13 0.01 -0.02 0.03 -0.04 0.93 0.92 2gf5A12 LEU 176 HD23 0.02 -0.00 -0.04 -0.04 0.89 0.82 2gf5A12 VAL 177 H 0.03 0.52 -0.08 -0.55 8.24 8.16 2gf5A12 VAL 177 HA 0.04 0.02 0.52 -0.75 4.13 3.96 2gf5A12 VAL 177 HB 0.04 0.24 0.26 -0.04 2.12 2.62 2gf5A12 VAL 177 HG13 0.05 -0.03 -0.17 -0.04 0.97 0.79 2gf5A12 VAL 177 HG23 0.06 -0.02 0.03 -0.04 0.95 0.98 2gf5A12 GLN 178 H 0.03 0.49 -0.09 -0.55 8.47 8.35 2gf5A12 GLN 178 HA 0.03 0.01 0.45 -0.75 4.36 4.09 2gf5A12 GLN 178 HB2 0.02 0.12 0.16 -0.04 2.15 2.41 2gf5A12 GLN 178 HB3 0.02 -0.03 0.02 -0.04 2.02 1.98 2gf5A12 GLN 178 HG2 0.02 -0.03 0.01 -0.04 2.40 2.35 2gf5A12 GLN 178 HG3 0.02 0.08 0.04 -0.04 2.39 2.48 2gf5A12 GLN 178 HE21 0.01 0.02 0.01 -0.04 6.97 6.96 2gf5A12 GLN 178 HE22 0.01 -0.05 -0.03 -0.04 7.69 7.58 2gf5A12 GLU 179 H 0.02 0.38 -0.24 -0.55 8.60 8.22 2gf5A12 GLU 179 HA 0.02 0.02 0.54 -0.75 4.29 4.11 2gf5A12 GLU 179 HB2 0.02 0.10 0.15 -0.04 2.09 2.32 2gf5A12 GLU 179 HB3 0.01 -0.03 0.01 -0.04 1.99 1.95 2gf5A12 GLU 179 HG2 0.01 -0.04 0.04 -0.04 2.34 2.31 2gf5A12 GLU 179 HG3 0.01 0.21 0.11 -0.04 2.34 2.63 2gf5A12 VAL 180 H 0.02 0.43 -0.02 -0.55 8.24 8.12 2gf5A12 VAL 180 HA 0.03 -0.01 0.44 -0.75 4.13 3.83 2gf5A12 VAL 180 HB 0.04 0.09 0.28 -0.04 2.12 2.49 2gf5A12 VAL 180 HG13 0.05 -0.01 -0.08 -0.04 0.97 0.88 2gf5A12 VAL 180 HG23 0.03 0.00 0.09 -0.04 0.95 1.03 2gf5A12 GLN 181 H 0.04 0.78 -0.14 -0.55 8.47 8.61 2gf5A12 GLN 181 HA 0.04 -0.02 0.42 -0.75 4.36 4.04 2gf5A12 GLN 181 HB2 0.04 0.13 0.10 -0.04 2.15 2.38 2gf5A12 GLN 181 HB3 0.03 0.07 0.12 -0.04 2.02 2.21 2gf5A12 GLN 181 HG2 0.04 -0.02 -0.06 -0.04 2.40 2.32 2gf5A12 GLN 181 HG3 0.06 -0.06 0.02 -0.04 2.39 2.36 2gf5A12 GLN 181 HE21 0.05 -0.01 -0.16 -0.04 6.97 6.81 2gf5A12 GLN 181 HE22 0.06 -0.02 -0.06 -0.04 7.69 7.63 2gf5A12 GLN 182 H 0.02 0.63 0.01 -0.55 8.47 8.59 2gf5A12 GLN 182 HA 0.02 -0.00 0.42 -0.75 4.36 4.04 2gf5A12 GLN 182 HB2 0.02 0.09 0.18 -0.04 2.15 2.40 2gf5A12 GLN 182 HB3 0.02 -0.06 0.09 -0.04 2.02 2.03 2gf5A12 GLN 182 HG2 0.02 -0.06 0.02 -0.04 2.40 2.34 2gf5A12 GLN 182 HG3 0.02 0.18 0.12 -0.04 2.39 2.67 2gf5A12 GLN 182 HE21 0.01 -0.01 0.02 -0.04 6.97 6.95 2gf5A12 GLN 182 HE22 0.01 -0.02 -0.01 -0.04 7.69 7.63 2gf5A12 ALA 183 H 0.02 0.70 -0.07 -0.55 8.40 8.50 2gf5A12 ALA 183 HA 0.01 0.02 0.50 -0.75 4.34 4.12 2gf5A12 ALA 183 HB3 0.02 0.01 0.05 -0.04 1.41 1.45 2gf5A12 ARG 184 H 0.02 0.29 -0.39 -0.55 8.46 7.83 2gf5A12 ARG 184 HA 0.02 0.07 0.40 -0.75 4.34 4.08 2gf5A12 ARG 184 HB2 0.02 0.04 0.14 -0.04 1.90 2.07 2gf5A12 ARG 184 HB3 0.03 0.04 0.13 -0.04 1.80 1.96 2gf5A12 ARG 184 HG2 0.02 -0.05 -0.00 -0.04 1.67 1.60 2gf5A12 ARG 184 HG3 0.02 -0.04 -0.02 -0.04 1.67 1.59 2gf5A12 ARG 184 HD2 0.01 -0.00 0.02 -0.04 3.22 3.21 2gf5A12 ARG 184 HD3 0.02 -0.03 0.01 -0.04 3.22 3.18 2gf5A12 ASP 185 H 0.02 0.42 -0.03 -0.55 8.40 8.27 2gf5A12 ASP 185 HA 0.02 0.02 0.49 -0.75 4.63 4.40 2gf5A12 ASP 185 HB2 0.02 0.11 0.18 -0.04 2.71 2.98 2gf5A12 ASP 185 HB3 0.02 -0.02 -0.03 -0.04 2.70 2.63 2gf5A12 LEU 186 H 0.02 0.27 -0.46 -0.55 8.37 7.65 2gf5A12 LEU 186 HA 0.01 0.02 0.20 -0.75 4.35 3.83 2gf5A12 LEU 186 HB2 0.01 0.15 0.18 -0.04 1.64 1.93 2gf5A12 LEU 186 HB3 0.01 0.03 0.09 -0.04 1.64 1.73 2gf5A12 LEU 186 HG 0.01 0.04 0.02 -0.04 1.64 1.67 2gf5A12 LEU 186 HD13 0.01 -0.02 0.02 -0.04 0.93 0.90 2gf5A12 LEU 186 HD23 0.01 -0.02 -0.01 -0.04 0.89 0.83 2gf5A12 GLN 187 H 0.01 0.31 -0.10 -0.55 8.47 8.15 2gf5A12 GLN 187 HA 0.01 0.03 0.31 -0.75 4.36 3.95 2gf5A12 GLN 187 HB2 0.01 0.08 0.10 -0.04 2.15 2.30 2gf5A12 GLN 187 HB3 0.01 -0.05 -0.01 -0.04 2.02 1.93 2gf5A12 GLN 187 HG2 0.01 -0.07 0.04 -0.04 2.40 2.34 2gf5A12 GLN 187 HG3 0.01 0.04 0.14 -0.04 2.39 2.54 2gf5A12 GLN 187 HE21 0.01 0.43 -0.20 -0.04 6.97 7.18 2gf5A12 GLN 187 HE22 0.01 -0.09 -0.10 -0.04 7.69 7.47 2gf5A12 ASN 188 H 0.02 0.11 -0.23 -0.55 8.53 7.88 2gf5A12 ASN 188 HA 0.01 0.12 0.51 -0.75 4.76 4.64 2gf5A12 ASN 188 HB2 0.01 0.01 0.06 -0.04 2.88 2.93 2gf5A12 ASN 188 HB3 0.02 0.00 0.03 -0.04 2.79 2.80 2gf5A12 ASN 188 HD21 0.01 0.04 -0.07 -0.04 7.03 6.97 2gf5A12 ASN 188 HD22 0.00 -0.03 -0.02 -0.04 7.74 7.65 2gf5A12 ARG 189 H 0.02 0.25 0.05 -0.55 8.46 8.22 2gf5A12 ARG 189 HA 0.03 0.11 0.67 -0.75 4.34 4.40 2gf5A12 ARG 189 HB2 0.03 -0.06 0.05 -0.04 1.90 1.89 2gf5A12 ARG 189 HB3 0.02 0.14 0.22 -0.04 1.80 2.14 2gf5A12 ARG 189 HG2 0.03 -0.02 -0.24 -0.04 1.67 1.40 2gf5A12 ARG 189 HG3 0.03 -0.01 -0.01 -0.04 1.67 1.64 2gf5A12 ARG 189 HD2 0.03 0.02 -0.01 -0.04 3.22 3.23 2gf5A12 ARG 189 HD3 0.03 0.00 0.00 -0.04 3.22 3.21 2gf5A12 SER 190 H 0.02 0.31 0.06 -0.55 8.46 8.30 2gf5A12 SER 190 HA 0.02 0.02 0.65 -0.75 4.49 4.42 2gf5A12 SER 190 HB2 0.01 -0.04 0.09 -0.04 3.95 3.96 2gf5A12 SER 190 HB3 0.01 -0.06 0.08 -0.04 3.93 3.92 2gf5A12 GLY 191 H 0.01 0.37 0.11 -0.55 8.43 8.38 2gf5A12 GLY 191 HA2 -0.00 0.03 0.28 -0.51 4.01 3.81 2gf5A12 GLY 191 HA3 0.01 0.15 -0.13 -0.51 4.01 3.53