============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TYR 3 0.840 3.294 11.493 -0.498 -99.200 -91.000 PHE 16 1.000 -4.122 -0.158 -3.359 -99.200 -91.000 PHE 31 1.000 -0.944 2.073 2.702 -99.200 -91.000 HIS 39 0.900 -10.472 -2.973 0.420 -99.200 -91.000 PHE 43 1.000 3.993 -2.391 2.971 -99.200 -91.000 HIS 61 0.900 -2.520 -3.864 7.717 -99.200 -91.000 PHE 76 1.000 6.143 2.717 2.590 -99.200 -91.000 TYR 85 0.840 9.378 -0.232 -1.503 -99.200 -91.000 PHE 87 1.000 1.332 -0.235 -2.037 -99.200 -91.000 TYR 88 0.840 -1.012 -8.884 -2.032 -99.200 -91.000 HIS 92 0.900 -10.840 -6.305 -1.316 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fa4A12 GLU 1 HA -0.20 -0.03 0.16 -0.75 4.29 3.47 1fa4A12 GLU 1 HB2 -0.05 0.00 0.12 -0.04 2.09 2.12 1fa4A12 GLU 1 HB3 -0.02 -0.04 0.09 -0.04 1.99 1.98 1fa4A12 GLU 1 HG2 -0.01 -0.00 0.03 -0.04 2.34 2.31 1fa4A12 GLU 1 HG3 -0.04 -0.00 0.04 -0.04 2.34 2.29 1fa4A12 THR 2 H -0.45 0.21 0.14 -0.55 8.28 7.64 1fa4A12 THR 2 HA -0.30 0.17 0.90 -0.75 4.39 4.40 1fa4A12 THR 2 HB -0.19 -0.03 -0.06 -0.04 4.32 3.99 1fa4A12 THR 2 HG23 -0.10 -0.02 -0.09 -0.04 1.22 0.97 1fa4A12 TYR 3 H -0.08 0.42 0.20 -0.55 8.29 8.28 1fa4A12 TYR 3 HA -0.04 0.19 0.90 -0.75 4.56 4.86 1fa4A12 TYR 3 HB2 -0.07 -0.05 0.04 -0.04 3.06 2.94 1fa4A12 TYR 3 HB3 -0.02 -0.00 0.01 -0.04 2.98 2.93 1fa4A12 TYR 3 HD2 -0.05 0.14 -0.02 -0.04 7.15 7.18 1fa4A12 TYR 3 HE2 -0.04 -0.04 -0.07 -0.04 6.85 6.67 1fa4A12 THR 4 H 0.07 0.25 0.10 -0.55 8.28 8.16 1fa4A12 THR 4 HA -0.08 -0.02 1.07 -0.75 4.39 4.60 1fa4A12 THR 4 HB -0.07 -0.01 -0.07 -0.04 4.32 4.13 1fa4A12 THR 4 HG23 -0.01 -0.00 0.13 -0.04 1.22 1.29 1fa4A12 VAL 5 H 0.06 0.07 -0.07 -0.55 8.24 7.75 1fa4A12 VAL 5 HA 0.13 0.45 0.66 -0.75 4.13 4.61 1fa4A12 VAL 5 HB 0.47 -0.00 -0.06 -0.04 2.12 2.49 1fa4A12 VAL 5 HG13 0.24 0.01 -0.20 -0.04 0.97 0.98 1fa4A12 VAL 5 HG23 0.60 -0.04 -0.04 -0.04 0.95 1.43 1fa4A12 LYS 6 H 0.01 0.43 -0.09 -0.55 8.42 8.22 1fa4A12 LYS 6 HA -0.07 -0.18 0.41 -0.75 4.32 3.73 1fa4A12 LYS 6 HB2 -0.07 0.11 0.03 -0.04 1.87 1.90 1fa4A12 LYS 6 HB3 -0.04 -0.09 0.12 -0.04 1.79 1.75 1fa4A12 LYS 6 HG2 -0.01 0.06 0.24 -0.04 1.46 1.71 1fa4A12 LYS 6 HG3 -0.04 0.11 0.10 -0.04 1.46 1.60 1fa4A12 LYS 6 HD2 -0.02 -0.05 0.08 -0.04 1.69 1.66 1fa4A12 LYS 6 HD3 -0.00 -0.02 0.09 -0.04 1.68 1.71 1fa4A12 LYS 6 HE2 -0.03 0.04 0.04 -0.04 2.99 3.00 1fa4A12 LYS 6 HE3 -0.02 -0.07 0.04 -0.04 2.99 2.90 1fa4A12 LEU 7 H -0.27 0.15 0.26 -0.55 8.37 7.97 1fa4A12 LEU 7 HA -0.33 0.03 0.29 -0.75 4.35 3.59 1fa4A12 LEU 7 HB2 -0.48 -0.17 -0.06 -0.04 1.64 0.89 1fa4A12 LEU 7 HB3 -1.21 -0.01 0.00 -0.04 1.64 0.38 1fa4A12 LEU 7 HG -0.41 0.22 0.13 -0.04 1.64 1.54 1fa4A12 LEU 7 HD13 -1.04 -0.09 -0.12 -0.04 0.93 -0.36 1fa4A12 LEU 7 HD23 -0.35 0.01 -0.23 -0.04 0.89 0.28 1fa4A12 GLY 8 H -0.17 -0.02 -0.06 -0.55 8.43 7.63 1fa4A12 GLY 8 HA2 -0.08 -0.10 0.58 -0.51 4.01 3.91 1fa4A12 GLY 8 HA3 -0.12 -0.05 0.40 -0.51 4.01 3.72 1fa4A12 SER 9 H -0.03 0.20 0.22 -0.55 8.46 8.30 1fa4A12 SER 9 HA -0.02 0.22 0.41 -0.75 4.49 4.34 1fa4A12 SER 9 HB2 -0.00 0.05 0.14 -0.04 3.95 4.09 1fa4A12 SER 9 HB3 -0.00 0.09 0.12 -0.04 3.93 4.10 1fa4A12 ASP 10 H -0.01 -0.11 0.18 -0.55 8.40 7.91 1fa4A12 ASP 10 HA -0.01 0.13 0.34 -0.75 4.63 4.33 1fa4A12 ASP 10 HB2 -0.01 0.18 -0.38 -0.04 2.71 2.45 1fa4A12 ASP 10 HB3 -0.01 -0.05 -0.00 -0.04 2.70 2.61 1fa4A12 LYS 11 H -0.01 -0.20 0.25 -0.55 8.42 7.91 1fa4A12 LYS 11 HA -0.00 0.30 0.89 -0.75 4.32 4.76 1fa4A12 LYS 11 HB2 0.00 -0.08 -0.04 -0.04 1.87 1.72 1fa4A12 LYS 11 HB3 0.00 0.01 -0.01 -0.04 1.79 1.74 1fa4A12 LYS 11 HG2 0.00 0.06 0.17 -0.04 1.46 1.65 1fa4A12 LYS 11 HG3 0.00 0.03 -0.01 -0.04 1.46 1.44 1fa4A12 LYS 11 HD2 0.00 -0.03 -0.01 -0.04 1.69 1.62 1fa4A12 LYS 11 HD3 0.00 0.00 0.03 -0.04 1.68 1.68 1fa4A12 LYS 11 HE2 0.00 -0.00 0.01 -0.04 2.99 2.96 1fa4A12 LYS 11 HE3 0.00 0.03 0.03 -0.04 2.99 3.01 1fa4A12 GLY 12 H -0.00 -0.17 0.17 -0.55 8.43 7.88 1fa4A12 GLY 12 HA2 0.00 0.06 0.23 -0.51 4.01 3.80 1fa4A12 GLY 12 HA3 0.01 0.27 0.88 -0.51 4.01 4.65 1fa4A12 LEU 13 H -0.00 -0.20 0.16 -0.55 8.37 7.79 1fa4A12 LEU 13 HA 0.01 0.27 0.93 -0.75 4.35 4.81 1fa4A12 LEU 13 HB2 0.01 -0.11 0.09 -0.04 1.64 1.58 1fa4A12 LEU 13 HB3 0.01 0.08 -0.08 -0.04 1.64 1.62 1fa4A12 LEU 13 HG 0.01 0.05 -0.26 -0.04 1.64 1.40 1fa4A12 LEU 13 HD13 0.01 0.00 -0.06 -0.04 0.93 0.84 1fa4A12 LEU 13 HD23 0.02 0.02 0.01 -0.04 0.89 0.90 1fa4A12 LEU 14 H 0.01 0.24 0.12 -0.55 8.37 8.20 1fa4A12 LEU 14 HA -0.04 0.01 0.92 -0.75 4.35 4.48 1fa4A12 LEU 14 HB2 -0.01 0.01 0.20 -0.04 1.64 1.80 1fa4A12 LEU 14 HB3 -0.06 0.01 0.03 -0.04 1.64 1.57 1fa4A12 LEU 14 HG -0.01 -0.01 -0.21 -0.04 1.64 1.37 1fa4A12 LEU 14 HD13 -0.12 0.04 0.01 -0.04 0.93 0.81 1fa4A12 LEU 14 HD23 -0.05 -0.01 -0.07 -0.04 0.89 0.72 1fa4A12 VAL 15 H -0.03 0.10 0.18 -0.55 8.24 7.94 1fa4A12 VAL 15 HA 0.11 0.32 0.83 -0.75 4.13 4.64 1fa4A12 VAL 15 HB 0.08 0.09 0.03 -0.04 2.12 2.28 1fa4A12 VAL 15 HG13 0.04 0.03 -0.35 -0.04 0.97 0.65 1fa4A12 VAL 15 HG23 0.02 -0.03 -0.05 -0.04 0.95 0.85 1fa4A12 PHE 16 H 0.39 0.20 0.13 -0.55 8.34 8.51 1fa4A12 PHE 16 HA 0.07 0.02 0.27 -0.75 4.62 4.22 1fa4A12 PHE 16 HB2 0.06 -0.04 0.06 -0.04 3.15 3.18 1fa4A12 PHE 16 HB3 0.12 0.30 -0.08 -0.04 3.06 3.36 1fa4A12 PHE 16 HD2 0.18 0.04 -0.02 -0.04 7.28 7.45 1fa4A12 PHE 16 HE2 0.24 0.05 -0.15 -0.04 7.38 7.48 1fa4A12 PHE 16 HZ 0.18 0.04 -0.12 -0.04 7.32 7.38 1fa4A12 GLU 17 H 0.12 0.23 -0.29 -0.55 8.60 8.12 1fa4A12 GLU 17 HA 0.10 -0.09 0.64 -0.75 4.29 4.19 1fa4A12 GLU 17 HB2 0.01 0.34 0.03 -0.04 2.09 2.44 1fa4A12 GLU 17 HB3 0.04 -0.08 -0.02 -0.04 1.99 1.88 1fa4A12 GLU 17 HG2 0.05 0.27 -0.52 -0.04 2.34 2.10 1fa4A12 GLU 17 HG3 0.00 0.04 -0.28 -0.04 2.34 2.06 1fa4A12 PRO 18 HA 0.08 0.09 0.28 -0.51 4.44 4.38 1fa4A12 PRO 18 HB2 0.06 0.03 0.00 -0.04 2.28 2.34 1fa4A12 PRO 18 HB3 0.06 0.02 0.09 -0.04 2.02 2.14 1fa4A12 PRO 18 HG2 0.08 0.10 -0.10 -0.04 2.03 2.08 1fa4A12 PRO 18 HG3 0.06 0.01 0.06 -0.04 2.03 2.12 1fa4A12 PRO 18 HD2 0.13 0.01 0.11 -0.04 3.68 3.89 1fa4A12 PRO 18 HD3 0.08 0.14 0.24 -0.04 3.65 4.07 1fa4A12 ALA 19 H 0.07 0.08 0.05 -0.55 8.40 8.06 1fa4A12 ALA 19 HA 0.14 0.07 0.38 -0.75 4.34 4.17 1fa4A12 ALA 19 HB3 0.04 0.01 0.08 -0.04 1.41 1.49 1fa4A12 LYS 20 H 0.04 0.02 0.03 -0.55 8.42 7.95 1fa4A12 LYS 20 HA 0.01 0.26 0.86 -0.75 4.32 4.69 1fa4A12 LYS 20 HB2 0.01 -0.06 0.08 -0.04 1.87 1.86 1fa4A12 LYS 20 HB3 0.00 0.03 -0.05 -0.04 1.79 1.74 1fa4A12 LYS 20 HG2 -0.02 0.05 -0.06 -0.04 1.46 1.39 1fa4A12 LYS 20 HG3 -0.03 -0.02 -0.24 -0.04 1.46 1.14 1fa4A12 LYS 20 HD2 0.00 -0.02 0.00 -0.04 1.69 1.64 1fa4A12 LYS 20 HD3 -0.01 0.03 -0.03 -0.04 1.68 1.62 1fa4A12 LYS 20 HE2 -0.01 0.03 -0.02 -0.04 2.99 2.95 1fa4A12 LYS 20 HE3 -0.01 -0.03 -0.07 -0.04 2.99 2.84 1fa4A12 LEU 21 H 0.06 0.61 0.26 -0.55 8.37 8.75 1fa4A12 LEU 21 HA -0.01 0.16 0.90 -0.75 4.35 4.64 1fa4A12 LEU 21 HB2 0.12 0.07 -0.22 -0.04 1.64 1.57 1fa4A12 LEU 21 HB3 0.05 -0.07 0.09 -0.04 1.64 1.67 1fa4A12 LEU 21 HG -0.28 0.04 -0.35 -0.04 1.64 1.01 1fa4A12 LEU 21 HD13 0.04 0.02 -0.07 -0.04 0.93 0.88 1fa4A12 LEU 21 HD23 -0.02 -0.02 -0.16 -0.04 0.89 0.65 1fa4A12 THR 22 H -0.09 0.18 0.04 -0.55 8.28 7.87 1fa4A12 THR 22 HA -0.08 0.26 0.80 -0.75 4.39 4.62 1fa4A12 THR 22 HB -0.08 -0.04 0.23 -0.04 4.32 4.40 1fa4A12 THR 22 HG23 -0.04 0.07 0.04 -0.04 1.22 1.24 1fa4A12 ILE 23 H -0.20 0.15 0.10 -0.55 8.25 7.75 1fa4A12 ILE 23 HA -0.68 0.15 0.68 -0.75 4.18 3.57 1fa4A12 ILE 23 HB -0.30 0.00 0.01 -0.04 1.89 1.56 1fa4A12 ILE 23 HG12 -0.39 -0.06 -0.07 -0.04 1.49 0.93 1fa4A12 ILE 23 HG13 -0.25 -0.03 -0.19 -0.04 1.21 0.70 1fa4A12 ILE 23 HG23 -0.52 0.01 -0.23 -0.04 0.93 0.15 1fa4A12 ILE 23 HD13 -0.60 0.03 -0.19 -0.04 0.88 0.07 1fa4A12 LYS 24 H -0.03 0.08 0.09 -0.55 8.42 8.00 1fa4A12 LYS 24 HA -0.02 0.18 0.65 -0.75 4.32 4.37 1fa4A12 LYS 24 HB2 0.05 -0.05 -0.11 -0.04 1.87 1.72 1fa4A12 LYS 24 HB3 0.03 0.08 0.05 -0.04 1.79 1.92 1fa4A12 LYS 24 HG2 0.16 -0.09 0.05 -0.04 1.46 1.53 1fa4A12 LYS 24 HG3 0.11 0.04 -0.02 -0.04 1.46 1.54 1fa4A12 LYS 24 HD2 0.02 0.10 -0.09 -0.04 1.69 1.68 1fa4A12 LYS 24 HD3 0.02 0.02 -0.21 -0.04 1.68 1.47 1fa4A12 LYS 24 HE2 0.10 -0.01 -0.03 -0.04 2.99 3.00 1fa4A12 LYS 24 HE3 0.05 0.00 -0.02 -0.04 2.99 2.99 1fa4A12 PRO 25 HA 0.03 0.07 0.38 -0.51 4.44 4.41 1fa4A12 PRO 25 HB2 0.04 0.13 0.09 -0.04 2.28 2.50 1fa4A12 PRO 25 HB3 0.04 0.21 -0.01 -0.04 2.02 2.22 1fa4A12 PRO 25 HG2 0.03 0.03 0.10 -0.04 2.03 2.14 1fa4A12 PRO 25 HG3 0.02 -0.00 0.01 -0.04 2.03 2.01 1fa4A12 PRO 25 HD2 0.02 0.09 0.09 -0.04 3.68 3.85 1fa4A12 PRO 25 HD3 0.01 0.13 0.12 -0.04 3.65 3.86 1fa4A12 GLY 26 H 0.04 0.27 0.13 -0.55 8.43 8.31 1fa4A12 GLY 26 HA2 0.09 0.13 -0.46 -0.51 4.01 3.26 1fa4A12 GLY 26 HA3 0.05 0.08 0.69 -0.51 4.01 4.32 1fa4A12 ASP 27 H 0.03 0.09 -0.17 -0.55 8.40 7.80 1fa4A12 ASP 27 HA 0.06 0.14 0.45 -0.75 4.63 4.53 1fa4A12 ASP 27 HB2 0.09 -0.09 0.09 -0.04 2.71 2.76 1fa4A12 ASP 27 HB3 0.27 0.09 0.10 -0.04 2.70 3.12 1fa4A12 THR 28 H 0.05 0.28 0.26 -0.55 8.28 8.32 1fa4A12 THR 28 HA 0.15 0.20 1.00 -0.75 4.39 4.99 1fa4A12 THR 28 HB -0.01 -0.02 0.10 -0.04 4.32 4.34 1fa4A12 THR 28 HG23 -0.00 0.01 -0.25 -0.04 1.22 0.94 1fa4A12 VAL 29 H 0.07 0.40 0.19 -0.55 8.24 8.35 1fa4A12 VAL 29 HA -0.03 0.23 0.99 -0.75 4.13 4.57 1fa4A12 VAL 29 HB -0.04 -0.02 0.02 -0.04 2.12 2.04 1fa4A12 VAL 29 HG13 -0.04 -0.03 -0.11 -0.04 0.97 0.75 1fa4A12 VAL 29 HG23 -0.12 0.05 -0.33 -0.04 0.95 0.51 1fa4A12 GLU 30 H -0.26 0.42 0.30 -0.55 8.60 8.52 1fa4A12 GLU 30 HA -0.50 0.16 0.91 -0.75 4.29 4.10 1fa4A12 GLU 30 HB2 -0.14 0.17 0.01 -0.04 2.09 2.09 1fa4A12 GLU 30 HB3 -0.13 -0.07 0.04 -0.04 1.99 1.79 1fa4A12 GLU 30 HG2 -0.15 -0.03 -0.11 -0.04 2.34 2.01 1fa4A12 GLU 30 HG3 -0.12 0.04 -0.17 -0.04 2.34 2.05 1fa4A12 PHE 31 H -0.85 0.28 -0.05 -0.55 8.34 7.16 1fa4A12 PHE 31 HA 0.02 0.23 0.68 -0.75 4.62 4.80 1fa4A12 PHE 31 HB2 0.09 -0.01 0.13 -0.04 3.15 3.31 1fa4A12 PHE 31 HB3 0.25 0.09 0.02 -0.04 3.06 3.37 1fa4A12 PHE 31 HD2 0.04 -0.00 0.00 -0.04 7.28 7.28 1fa4A12 PHE 31 HE2 -0.04 0.05 0.02 -0.04 7.38 7.38 1fa4A12 PHE 31 HZ 0.26 0.07 0.03 -0.04 7.32 7.64 1fa4A12 LEU 32 H -0.02 0.24 -0.14 -0.55 8.37 7.91 1fa4A12 LEU 32 HA -0.00 0.05 0.66 -0.75 4.35 4.30 1fa4A12 LEU 32 HB2 -0.05 -0.11 -0.08 -0.04 1.64 1.37 1fa4A12 LEU 32 HB3 -0.04 -0.06 -0.15 -0.04 1.64 1.35 1fa4A12 LEU 32 HG -0.08 -0.04 -0.06 -0.04 1.64 1.42 1fa4A12 LEU 32 HD13 -0.05 0.06 -0.08 -0.04 0.93 0.82 1fa4A12 LEU 32 HD23 -0.05 0.02 -0.09 -0.04 0.89 0.73 1fa4A12 ASN 33 H -0.06 -0.01 0.11 -0.55 8.53 8.02 1fa4A12 ASN 33 HA -0.51 0.09 0.46 -0.75 4.76 4.04 1fa4A12 ASN 33 HB2 -0.02 -0.07 -0.02 -0.04 2.88 2.73 1fa4A12 ASN 33 HB3 -0.01 0.05 0.10 -0.04 2.79 2.90 1fa4A12 ASN 33 HD21 0.11 -0.05 -0.19 -0.04 7.03 6.85 1fa4A12 ASN 33 HD22 0.03 -0.02 -0.39 -0.04 7.74 7.33 1fa4A12 ASN 34 H -0.31 -0.04 -0.04 -0.55 8.53 7.60 1fa4A12 ASN 34 HA -0.09 0.27 0.81 -0.75 4.76 5.00 1fa4A12 ASN 34 HB2 -0.14 0.58 0.10 -0.04 2.88 3.38 1fa4A12 ASN 34 HB3 -0.10 -0.37 0.10 -0.04 2.79 2.37 1fa4A12 ASN 34 HD21 -0.05 -0.29 -0.34 -0.04 7.03 6.31 1fa4A12 ASN 34 HD22 -0.03 -0.00 -0.28 -0.04 7.74 7.38 1fa4A12 LYS 35 H -0.03 0.04 0.00 -0.55 8.42 7.88 1fa4A12 LYS 35 HA 0.01 0.15 0.45 -0.75 4.32 4.18 1fa4A12 LYS 35 HB2 0.01 0.00 0.14 -0.04 1.87 1.98 1fa4A12 LYS 35 HB3 -0.01 0.16 -0.15 -0.04 1.79 1.75 1fa4A12 LYS 35 HG2 -0.01 0.06 -0.24 -0.04 1.46 1.22 1fa4A12 LYS 35 HG3 -0.01 -0.07 -0.21 -0.04 1.46 1.14 1fa4A12 LYS 35 HD2 0.01 0.02 -0.04 -0.04 1.69 1.64 1fa4A12 LYS 35 HD3 0.00 0.04 -0.09 -0.04 1.68 1.59 1fa4A12 LYS 35 HE2 -0.01 -0.05 -0.21 -0.04 2.99 2.68 1fa4A12 LYS 35 HE3 -0.00 -0.03 -0.21 -0.04 2.99 2.71 1fa4A12 VAL 36 H 0.11 -0.03 -0.11 -0.55 8.24 7.65 1fa4A12 VAL 36 HA 0.08 0.21 0.60 -0.75 4.13 4.26 1fa4A12 VAL 36 HB 0.07 -0.11 0.07 -0.04 2.12 2.10 1fa4A12 VAL 36 HG13 0.07 0.02 0.02 -0.04 0.97 1.04 1fa4A12 VAL 36 HG23 0.02 0.02 -0.35 -0.04 0.95 0.61 1fa4A12 PRO 37 HA 0.24 0.00 0.33 -0.51 4.44 4.50 1fa4A12 PRO 37 HB2 0.08 0.04 0.03 -0.04 2.28 2.40 1fa4A12 PRO 37 HB3 0.18 0.05 0.05 -0.04 2.02 2.26 1fa4A12 PRO 37 HG2 0.06 0.07 -0.08 -0.04 2.03 2.03 1fa4A12 PRO 37 HG3 0.07 0.09 -0.12 -0.04 2.03 2.03 1fa4A12 PRO 37 HD2 0.07 0.19 -0.05 -0.04 3.68 3.85 1fa4A12 PRO 37 HD3 0.09 -0.03 -0.24 -0.04 3.65 3.43 1fa4A12 PRO 38 HA 0.10 0.17 0.39 -0.51 4.44 4.58 1fa4A12 PRO 38 HB2 -0.00 -0.05 -0.12 -0.04 2.28 2.06 1fa4A12 PRO 38 HB3 0.01 0.05 -0.03 -0.04 2.02 2.02 1fa4A12 PRO 38 HG2 -0.09 -0.02 0.05 -0.04 2.03 1.93 1fa4A12 PRO 38 HG3 -0.03 0.05 0.04 -0.04 2.03 2.05 1fa4A12 PRO 38 HD2 -0.14 0.04 0.26 -0.04 3.68 3.80 1fa4A12 PRO 38 HD3 -0.03 0.16 0.26 -0.04 3.65 4.00 1fa4A12 HIS 39 H 0.20 0.37 0.22 -0.55 8.41 8.65 1fa4A12 HIS 39 HA 0.24 0.15 1.01 -0.75 4.63 5.27 1fa4A12 HIS 39 HB2 0.07 -0.00 0.14 -0.04 3.26 3.43 1fa4A12 HIS 39 HB3 0.11 0.08 -0.07 -0.04 3.20 3.28 1fa4A12 HIS 39 HD2 0.07 -0.05 -0.17 -0.04 6.97 6.78 1fa4A12 HIS 39 HE1 -0.71 -0.04 -0.06 -0.04 7.75 6.90 1fa4A12 ASN 40 H 0.04 0.10 0.23 -0.55 8.53 8.35 1fa4A12 ASN 40 HA 0.19 0.17 0.89 -0.75 4.76 5.26 1fa4A12 ASN 40 HB2 -0.00 0.01 0.06 -0.04 2.88 2.91 1fa4A12 ASN 40 HB3 -0.09 -0.28 0.26 -0.04 2.79 2.63 1fa4A12 ASN 40 HD21 -0.01 -0.04 0.00 -0.04 7.03 6.95 1fa4A12 ASN 40 HD22 -0.07 -0.03 -0.01 -0.04 7.74 7.59 1fa4A12 VAL 41 H 0.51 0.19 0.19 -0.55 8.24 8.59 1fa4A12 VAL 41 HA -0.15 0.37 1.03 -0.75 4.13 4.63 1fa4A12 VAL 41 HB 0.31 -0.03 0.20 -0.04 2.12 2.56 1fa4A12 VAL 41 HG13 -0.95 -0.01 -0.04 -0.04 0.97 -0.08 1fa4A12 VAL 41 HG23 0.08 0.03 -0.06 -0.04 0.95 0.95 1fa4A12 VAL 42 H -0.41 0.25 0.31 -0.55 8.24 7.83 1fa4A12 VAL 42 HA -0.31 0.09 0.64 -0.75 4.13 3.79 1fa4A12 VAL 42 HB -0.07 -0.01 -0.06 -0.04 2.12 1.93 1fa4A12 VAL 42 HG13 -0.20 0.03 0.01 -0.04 0.97 0.77 1fa4A12 VAL 42 HG23 -0.43 -0.00 -0.31 -0.04 0.95 0.16 1fa4A12 PHE 43 H 0.28 0.17 0.04 -0.55 8.34 8.28 1fa4A12 PHE 43 HA 0.21 0.22 0.90 -0.75 4.62 5.19 1fa4A12 PHE 43 HB2 0.07 -0.04 0.07 -0.04 3.15 3.20 1fa4A12 PHE 43 HB3 0.23 0.04 -0.04 -0.04 3.06 3.24 1fa4A12 PHE 43 HD2 0.11 -0.06 -0.11 -0.04 7.28 7.19 1fa4A12 PHE 43 HE2 -0.06 0.12 -0.45 -0.04 7.38 6.94 1fa4A12 PHE 43 HZ -0.17 0.07 -0.11 -0.04 7.32 7.07 1fa4A12 ASP 44 H 0.21 0.46 0.14 -0.55 8.40 8.66 1fa4A12 ASP 44 HA 0.14 -0.01 0.37 -0.75 4.63 4.37 1fa4A12 ASP 44 HB2 0.04 0.17 0.17 -0.04 2.71 3.06 1fa4A12 ASP 44 HB3 0.04 -0.00 0.13 -0.04 2.70 2.83 1fa4A12 ALA 45 H 0.07 0.15 0.18 -0.55 8.40 8.25 1fa4A12 ALA 45 HA 0.06 0.17 0.59 -0.75 4.34 4.40 1fa4A12 ALA 45 HB3 0.04 0.00 0.14 -0.04 1.41 1.55 1fa4A12 ALA 46 H 0.03 0.06 -0.63 -0.55 8.40 7.30 1fa4A12 ALA 46 HA -0.00 0.23 0.86 -0.75 4.34 4.67 1fa4A12 ALA 46 HB3 -0.01 0.01 0.01 -0.04 1.41 1.38 1fa4A12 LEU 47 H 0.00 0.18 -0.29 -0.55 8.37 7.71 1fa4A12 LEU 47 HA -0.05 0.23 0.85 -0.75 4.35 4.63 1fa4A12 LEU 47 HB2 -0.02 -0.05 0.14 -0.04 1.64 1.67 1fa4A12 LEU 47 HB3 -0.05 0.11 0.15 -0.04 1.64 1.81 1fa4A12 LEU 47 HG -0.04 0.03 -0.64 -0.04 1.64 0.95 1fa4A12 LEU 47 HD13 -0.06 -0.02 -0.04 -0.04 0.93 0.77 1fa4A12 LEU 47 HD23 -0.05 0.02 -0.01 -0.04 0.89 0.80 1fa4A12 ASN 48 H -0.05 0.16 -0.17 -0.55 8.53 7.91 1fa4A12 ASN 48 HA -0.25 0.32 0.88 -0.75 4.76 4.96 1fa4A12 ASN 48 HB2 -0.07 -0.16 -0.04 -0.04 2.88 2.57 1fa4A12 ASN 48 HB3 -0.08 0.11 -0.11 -0.04 2.79 2.67 1fa4A12 ASN 48 HD21 0.00 0.05 -0.40 -0.04 7.03 6.64 1fa4A12 ASN 48 HD22 -0.00 0.17 -0.22 -0.04 7.74 7.65 1fa4A12 PRO 49 HA -0.06 0.13 0.53 -0.51 4.44 4.53 1fa4A12 PRO 49 HB2 -0.02 0.04 0.02 -0.04 2.28 2.28 1fa4A12 PRO 49 HB3 -0.05 0.02 0.22 -0.04 2.02 2.16 1fa4A12 PRO 49 HG2 -0.03 -0.06 0.05 -0.04 2.03 1.95 1fa4A12 PRO 49 HG3 -0.09 0.29 -0.10 -0.04 2.03 2.09 1fa4A12 PRO 49 HD2 -0.14 -0.01 0.17 -0.04 3.68 3.65 1fa4A12 PRO 49 HD3 -0.37 0.21 0.16 -0.04 3.65 3.60 1fa4A12 ALA 50 H -0.03 0.14 -0.02 -0.55 8.40 7.94 1fa4A12 ALA 50 HA -0.01 0.28 0.83 -0.75 4.34 4.68 1fa4A12 ALA 50 HB3 0.00 0.01 0.07 -0.04 1.41 1.45 1fa4A12 LYS 51 H -0.03 0.23 -0.60 -0.55 8.42 7.47 1fa4A12 LYS 51 HA -0.01 0.02 0.17 -0.75 4.32 3.73 1fa4A12 LYS 51 HB2 -0.00 -0.03 0.19 -0.04 1.87 1.98 1fa4A12 LYS 51 HB3 -0.01 0.05 -0.01 -0.04 1.79 1.78 1fa4A12 LYS 51 HG2 -0.01 -0.14 -0.89 -0.04 1.46 0.39 1fa4A12 LYS 51 HG3 -0.00 0.17 -0.20 -0.04 1.46 1.39 1fa4A12 LYS 51 HD2 -0.00 -0.03 -0.02 -0.04 1.69 1.60 1fa4A12 LYS 51 HD3 -0.01 0.00 -0.06 -0.04 1.68 1.58 1fa4A12 LYS 51 HE2 -0.00 0.03 -0.11 -0.04 2.99 2.86 1fa4A12 LYS 51 HE3 -0.00 -0.02 -0.03 -0.04 2.99 2.89 1fa4A12 SER 52 H -0.00 0.00 -0.48 -0.55 8.46 7.43 1fa4A12 SER 52 HA 0.01 0.19 0.86 -0.75 4.49 4.78 1fa4A12 SER 52 HB2 0.03 -0.02 0.10 -0.04 3.95 4.02 1fa4A12 SER 52 HB3 0.02 -0.09 0.07 -0.04 3.93 3.88 1fa4A12 ALA 53 H 0.01 0.39 0.07 -0.55 8.40 8.32 1fa4A12 ALA 53 HA 0.02 0.12 0.51 -0.75 4.34 4.23 1fa4A12 ALA 53 HB3 0.01 0.04 0.09 -0.04 1.41 1.52 1fa4A12 ASP 54 H 0.00 0.12 -0.19 -0.55 8.40 7.79 1fa4A12 ASP 54 HA -0.01 0.06 0.34 -0.75 4.63 4.27 1fa4A12 ASP 54 HB2 -0.00 -0.02 0.06 -0.04 2.71 2.70 1fa4A12 ASP 54 HB3 -0.01 0.08 -0.09 -0.04 2.70 2.63 1fa4A12 LEU 55 H -0.01 0.19 -0.68 -0.55 8.37 7.32 1fa4A12 LEU 55 HA -0.07 0.12 0.39 -0.75 4.35 4.04 1fa4A12 LEU 55 HB2 -0.05 0.02 0.00 -0.04 1.64 1.58 1fa4A12 LEU 55 HB3 0.01 -0.02 0.01 -0.04 1.64 1.60 1fa4A12 LEU 55 HG 0.00 -0.11 -0.03 -0.04 1.64 1.46 1fa4A12 LEU 55 HD13 -0.04 -0.02 -0.30 -0.04 0.93 0.53 1fa4A12 LEU 55 HD23 0.14 -0.02 0.02 -0.04 0.89 0.99 1fa4A12 ALA 56 H -0.04 0.33 -0.27 -0.55 8.40 7.87 1fa4A12 ALA 56 HA -0.24 0.06 0.49 -0.75 4.34 3.90 1fa4A12 ALA 56 HB3 0.03 0.03 0.12 -0.04 1.41 1.55 1fa4A12 LYS 57 H -0.03 0.36 0.00 -0.55 8.42 8.20 1fa4A12 LYS 57 HA -0.01 -0.00 0.34 -0.75 4.32 3.89 1fa4A12 LYS 57 HB2 -0.02 0.05 0.09 -0.04 1.87 1.94 1fa4A12 LYS 57 HB3 -0.02 0.04 -0.03 -0.04 1.79 1.74 1fa4A12 LYS 57 HG2 -0.00 -0.05 0.06 -0.04 1.46 1.43 1fa4A12 LYS 57 HG3 -0.00 -0.02 0.02 -0.04 1.46 1.41 1fa4A12 LYS 57 HD2 -0.00 -0.01 0.01 -0.04 1.69 1.65 1fa4A12 LYS 57 HD3 -0.01 0.05 0.07 -0.04 1.68 1.75 1fa4A12 LYS 57 HE2 0.00 0.00 0.02 -0.04 2.99 2.97 1fa4A12 LYS 57 HE3 0.00 -0.03 0.01 -0.04 2.99 2.93 1fa4A12 SER 58 H -0.09 0.10 -1.14 -0.55 8.46 6.78 1fa4A12 SER 58 HA -0.05 0.17 0.81 -0.75 4.49 4.66 1fa4A12 SER 58 HB2 -0.08 0.04 0.01 -0.04 3.95 3.88 1fa4A12 SER 58 HB3 -0.08 -0.00 0.15 -0.04 3.93 3.96 1fa4A12 LEU 59 H -0.16 0.84 -0.03 -0.55 8.37 8.48 1fa4A12 LEU 59 HA -0.33 0.15 0.84 -0.75 4.35 4.25 1fa4A12 LEU 59 HB2 -0.68 0.37 0.04 -0.04 1.64 1.33 1fa4A12 LEU 59 HB3 -1.39 -0.16 0.03 -0.04 1.64 0.07 1fa4A12 LEU 59 HG -1.37 -0.08 -0.03 -0.04 1.64 0.11 1fa4A12 LEU 59 HD13 -0.88 0.05 -0.08 -0.04 0.93 -0.03 1fa4A12 LEU 59 HD23 -2.09 -0.04 -0.10 -0.04 0.89 -1.38 1fa4A12 SER 60 H -0.04 0.39 0.19 -0.55 8.46 8.46 1fa4A12 SER 60 HA 0.26 0.06 0.57 -0.75 4.49 4.62 1fa4A12 SER 60 HB2 -0.02 0.01 -0.05 -0.04 3.95 3.85 1fa4A12 SER 60 HB3 0.08 -0.15 0.18 -0.04 3.93 4.00 1fa4A12 HIS 61 H -0.45 0.22 0.25 -0.55 8.41 7.88 1fa4A12 HIS 61 HA 0.04 0.22 0.75 -0.75 4.63 4.89 1fa4A12 HIS 61 HB2 0.05 -0.02 0.07 -0.04 3.26 3.32 1fa4A12 HIS 61 HB3 0.08 0.04 0.02 -0.04 3.20 3.30 1fa4A12 HIS 61 HD2 0.07 0.01 0.12 -0.04 6.97 7.12 1fa4A12 HIS 61 HE1 -0.00 -0.08 -0.07 -0.04 7.75 7.55 1fa4A12 LYS 62 H -0.55 0.07 0.04 -0.55 8.42 7.42 1fa4A12 LYS 62 HA -0.08 -0.04 0.32 -0.75 4.32 3.77 1fa4A12 LYS 62 HB2 0.03 0.14 -0.57 -0.04 1.87 1.43 1fa4A12 LYS 62 HB3 0.05 -0.01 0.14 -0.04 1.79 1.92 1fa4A12 LYS 62 HG2 -0.03 -0.06 -0.04 -0.04 1.46 1.29 1fa4A12 LYS 62 HG3 0.00 0.03 -0.08 -0.04 1.46 1.37 1fa4A12 LYS 62 HD2 0.01 0.01 -0.06 -0.04 1.69 1.61 1fa4A12 LYS 62 HD3 -0.01 -0.04 -0.03 -0.04 1.68 1.56 1fa4A12 LYS 62 HE2 0.00 0.02 -0.04 -0.04 2.99 2.93 1fa4A12 LYS 62 HE3 0.00 -0.00 -0.03 -0.04 2.99 2.92 1fa4A12 GLN 63 H 0.19 0.76 0.15 -0.55 8.47 9.03 1fa4A12 GLN 63 HA 0.08 -0.09 0.38 -0.75 4.36 3.98 1fa4A12 GLN 63 HB2 0.10 0.08 0.15 -0.04 2.15 2.44 1fa4A12 GLN 63 HB3 0.02 0.08 -0.01 -0.04 2.02 2.07 1fa4A12 GLN 63 HG2 0.02 -0.00 0.05 -0.04 2.40 2.43 1fa4A12 GLN 63 HG3 0.04 -0.06 0.10 -0.04 2.39 2.43 1fa4A12 GLN 63 HE21 0.03 -0.04 0.03 -0.04 6.97 6.95 1fa4A12 GLN 63 HE22 0.03 0.00 0.04 -0.04 7.69 7.72 1fa4A12 LEU 64 H 0.06 0.01 0.19 -0.55 8.37 8.08 1fa4A12 LEU 64 HA 0.13 0.07 0.42 -0.75 4.35 4.22 1fa4A12 LEU 64 HB2 0.02 -0.01 0.03 -0.04 1.64 1.64 1fa4A12 LEU 64 HB3 0.03 -0.09 -0.04 -0.04 1.64 1.49 1fa4A12 LEU 64 HG 0.04 0.05 0.01 -0.04 1.64 1.71 1fa4A12 LEU 64 HD13 0.02 0.02 0.05 -0.04 0.93 0.97 1fa4A12 LEU 64 HD23 -0.02 -0.02 -0.05 -0.04 0.89 0.76 1fa4A12 LEU 65 H 0.06 0.18 0.10 -0.55 8.37 8.16 1fa4A12 LEU 65 HA -0.03 0.21 0.99 -0.75 4.35 4.77 1fa4A12 LEU 65 HB2 0.08 -0.08 0.35 -0.04 1.64 1.95 1fa4A12 LEU 65 HB3 -0.00 0.05 0.17 -0.04 1.64 1.82 1fa4A12 LEU 65 HG -0.13 -0.02 -0.08 -0.04 1.64 1.37 1fa4A12 LEU 65 HD13 0.07 0.04 0.13 -0.04 0.93 1.13 1fa4A12 LEU 65 HD23 -0.19 0.01 0.01 -0.04 0.89 0.68 1fa4A12 MET 66 H 0.01 0.27 0.05 -0.55 8.47 8.25 1fa4A12 MET 66 HA 0.04 0.09 0.71 -0.75 4.52 4.61 1fa4A12 MET 66 HB2 0.01 0.04 0.02 -0.04 2.15 2.17 1fa4A12 MET 66 HB3 0.02 0.03 0.10 -0.04 2.03 2.14 1fa4A12 MET 66 HG2 0.02 -0.00 -0.09 -0.04 2.63 2.52 1fa4A12 MET 66 HG3 0.02 -0.07 -0.22 -0.04 2.56 2.25 1fa4A12 MET 66 HE3 0.01 -0.00 -0.05 -0.04 2.10 2.01 1fa4A12 SER 67 H 0.01 -0.00 -0.19 -0.55 8.46 7.74 1fa4A12 SER 67 HA 0.01 0.15 0.53 -0.75 4.49 4.43 1fa4A12 SER 67 HB2 -0.01 -0.06 0.09 -0.04 3.95 3.94 1fa4A12 SER 67 HB3 -0.01 0.21 0.11 -0.04 3.93 4.20 1fa4A12 PRO 68 HA 0.00 0.04 0.33 -0.51 4.44 4.31 1fa4A12 PRO 68 HB2 -0.01 0.06 0.14 -0.04 2.28 2.43 1fa4A12 PRO 68 HB3 0.00 0.01 0.06 -0.04 2.02 2.06 1fa4A12 PRO 68 HG2 -0.00 0.03 0.11 -0.04 2.03 2.13 1fa4A12 PRO 68 HG3 0.00 0.02 0.08 -0.04 2.03 2.10 1fa4A12 PRO 68 HD2 -0.00 0.08 0.10 -0.04 3.68 3.82 1fa4A12 PRO 68 HD3 0.01 0.21 0.24 -0.04 3.65 4.06 1fa4A12 GLY 69 H -0.03 0.13 0.10 -0.55 8.43 8.10 1fa4A12 GLY 69 HA2 -0.05 0.17 0.34 -0.51 4.01 3.96 1fa4A12 GLY 69 HA3 -0.03 0.15 0.68 -0.51 4.01 4.30 1fa4A12 GLN 70 H -0.02 0.02 -0.12 -0.55 8.47 7.80 1fa4A12 GLN 70 HA -0.03 0.04 0.39 -0.75 4.36 4.01 1fa4A12 GLN 70 HB2 -0.02 0.04 -0.66 -0.04 2.15 1.48 1fa4A12 GLN 70 HB3 -0.02 -0.05 0.05 -0.04 2.02 1.97 1fa4A12 GLN 70 HG2 -0.02 -0.02 -0.01 -0.04 2.40 2.31 1fa4A12 GLN 70 HG3 -0.02 0.03 0.14 -0.04 2.39 2.50 1fa4A12 GLN 70 HE21 -0.01 -0.03 -0.02 -0.04 6.97 6.87 1fa4A12 GLN 70 HE22 -0.01 -0.02 -0.02 -0.04 7.69 7.59 1fa4A12 SER 71 H -0.02 0.07 -0.07 -0.55 8.46 7.89 1fa4A12 SER 71 HA -0.02 0.15 0.80 -0.75 4.49 4.67 1fa4A12 SER 71 HB2 0.09 -0.07 0.28 -0.04 3.95 4.21 1fa4A12 SER 71 HB3 0.05 -0.10 0.27 -0.04 3.93 4.11 1fa4A12 THR 72 H 0.07 0.20 0.14 -0.55 8.28 8.15 1fa4A12 THR 72 HA 0.00 0.19 0.91 -0.75 4.39 4.75 1fa4A12 THR 72 HB -0.06 0.04 -0.07 -0.04 4.32 4.19 1fa4A12 THR 72 HG23 0.05 -0.00 0.08 -0.04 1.22 1.31 1fa4A12 SER 73 H 0.00 0.17 0.05 -0.55 8.46 8.14 1fa4A12 SER 73 HA -0.13 0.24 0.73 -0.75 4.49 4.57 1fa4A12 SER 73 HB2 -0.06 0.05 -0.02 -0.04 3.95 3.89 1fa4A12 SER 73 HB3 -0.05 -0.05 0.07 -0.04 3.93 3.86 1fa4A12 THR 74 H 0.19 0.24 0.29 -0.55 8.28 8.45 1fa4A12 THR 74 HA 0.12 0.05 0.44 -0.75 4.39 4.26 1fa4A12 THR 74 HB 0.41 -0.11 0.16 -0.04 4.32 4.74 1fa4A12 THR 74 HG23 -0.00 0.02 0.00 -0.04 1.22 1.20 1fa4A12 THR 75 H 0.05 0.17 0.20 -0.55 8.28 8.15 1fa4A12 THR 75 HA 0.12 -0.01 0.57 -0.75 4.39 4.32 1fa4A12 THR 75 HB 0.02 -0.04 0.24 -0.04 4.32 4.51 1fa4A12 THR 75 HG23 0.04 0.03 -0.03 -0.04 1.22 1.23 1fa4A12 PHE 76 H 0.46 0.22 0.26 -0.55 8.34 8.73 1fa4A12 PHE 76 HA -0.09 -0.02 0.27 -0.75 4.62 4.02 1fa4A12 PHE 76 HB2 -0.02 0.32 0.07 -0.04 3.15 3.47 1fa4A12 PHE 76 HB3 -0.08 -0.03 0.03 -0.04 3.06 2.93 1fa4A12 PHE 76 HD2 -0.12 0.10 0.06 -0.04 7.28 7.27 1fa4A12 PHE 76 HE2 -0.20 -0.05 -0.04 -0.04 7.38 7.05 1fa4A12 PHE 76 HZ 0.23 -0.09 -0.08 -0.04 7.32 7.34 1fa4A12 PRO 77 HA 0.01 0.17 0.53 -0.51 4.44 4.64 1fa4A12 PRO 77 HB2 0.02 -0.20 -0.06 -0.04 2.28 2.00 1fa4A12 PRO 77 HB3 -0.03 0.11 0.08 -0.04 2.02 2.15 1fa4A12 PRO 77 HG2 0.04 -0.03 -0.05 -0.04 2.03 1.95 1fa4A12 PRO 77 HG3 -0.07 0.07 0.02 -0.04 2.03 2.01 1fa4A12 PRO 77 HD2 0.12 0.04 0.17 -0.04 3.68 3.97 1fa4A12 PRO 77 HD3 -0.27 0.22 0.15 -0.04 3.65 3.71 1fa4A12 ALA 78 H 0.03 0.17 0.17 -0.55 8.40 8.22 1fa4A12 ALA 78 HA 0.04 0.24 0.50 -0.75 4.34 4.36 1fa4A12 ALA 78 HB3 0.02 0.00 0.13 -0.04 1.41 1.52 1fa4A12 ASP 79 H 0.03 -0.04 -0.59 -0.55 8.40 7.26 1fa4A12 ASP 79 HA 0.04 0.22 0.64 -0.75 4.63 4.77 1fa4A12 ASP 79 HB2 0.02 -0.06 -0.03 -0.04 2.71 2.61 1fa4A12 ASP 79 HB3 0.03 -0.01 0.06 -0.04 2.70 2.74 1fa4A12 ALA 80 H 0.07 0.37 -0.72 -0.55 8.40 7.57 1fa4A12 ALA 80 HA 0.14 -0.02 0.25 -0.75 4.34 3.95 1fa4A12 ALA 80 HB3 0.09 -0.00 -0.04 -0.04 1.41 1.43 1fa4A12 PRO 81 HA 0.08 0.06 0.50 -0.51 4.44 4.57 1fa4A12 PRO 81 HB2 0.06 0.02 0.03 -0.04 2.28 2.35 1fa4A12 PRO 81 HB3 0.06 0.02 0.12 -0.04 2.02 2.18 1fa4A12 PRO 81 HG2 0.17 -0.05 0.09 -0.04 2.03 2.20 1fa4A12 PRO 81 HG3 0.09 -0.03 0.07 -0.04 2.03 2.12 1fa4A12 PRO 81 HD2 0.30 0.02 0.12 -0.04 3.68 4.08 1fa4A12 PRO 81 HD3 0.12 0.16 0.05 -0.04 3.65 3.94 1fa4A12 ALA 82 H 0.07 0.10 0.17 -0.55 8.40 8.19 1fa4A12 ALA 82 HA 0.10 0.23 0.40 -0.75 4.34 4.32 1fa4A12 ALA 82 HB3 0.04 -0.01 0.19 -0.04 1.41 1.58 1fa4A12 GLY 83 H 0.11 0.29 0.35 -0.55 8.43 8.64 1fa4A12 GLY 83 HA2 -0.01 -0.01 0.31 -0.51 4.01 3.79 1fa4A12 GLY 83 HA3 -0.08 0.06 0.53 -0.51 4.01 4.01 1fa4A12 GLU 84 H -0.13 0.16 0.10 -0.55 8.60 8.19 1fa4A12 GLU 84 HA 0.10 0.27 1.08 -0.75 4.29 4.99 1fa4A12 GLU 84 HB2 -0.05 -0.04 0.12 -0.04 2.09 2.08 1fa4A12 GLU 84 HB3 -0.02 0.06 -0.01 -0.04 1.99 1.99 1fa4A12 GLU 84 HG2 0.02 0.11 -0.22 -0.04 2.34 2.21 1fa4A12 GLU 84 HG3 -0.01 -0.04 -0.12 -0.04 2.34 2.12 1fa4A12 TYR 85 H 0.44 0.56 0.30 -0.55 8.29 9.05 1fa4A12 TYR 85 HA 0.13 0.28 0.80 -0.75 4.56 5.01 1fa4A12 TYR 85 HB2 0.42 -0.23 0.18 -0.04 3.06 3.38 1fa4A12 TYR 85 HB3 0.47 -0.05 0.09 -0.04 2.98 3.45 1fa4A12 TYR 85 HD2 0.21 0.16 -0.01 -0.04 7.15 7.47 1fa4A12 TYR 85 HE2 0.09 0.00 -0.13 -0.04 6.85 6.78 1fa4A12 THR 86 H 0.24 0.12 0.12 -0.55 8.28 8.22 1fa4A12 THR 86 HA -0.38 0.38 0.97 -0.75 4.39 4.61 1fa4A12 THR 86 HB -0.08 -0.14 0.19 -0.04 4.32 4.25 1fa4A12 THR 86 HG23 -0.20 0.05 0.00 -0.04 1.22 1.03 1fa4A12 PHE 87 H -1.51 0.34 0.03 -0.55 8.34 6.66 1fa4A12 PHE 87 HA -0.05 0.19 1.06 -0.75 4.62 5.07 1fa4A12 PHE 87 HB2 -0.47 -0.06 0.15 -0.04 3.15 2.72 1fa4A12 PHE 87 HB3 -0.79 0.10 0.12 -0.04 3.06 2.46 1fa4A12 PHE 87 HD2 -0.19 -0.02 -0.13 -0.04 7.28 6.90 1fa4A12 PHE 87 HE2 -0.04 -0.04 -0.08 -0.04 7.38 7.18 1fa4A12 PHE 87 HZ 0.05 0.09 -0.37 -0.04 7.32 7.04 1fa4A12 TYR 88 H -0.05 0.11 0.27 -0.55 8.29 8.07 1fa4A12 TYR 88 HA 0.09 0.12 0.78 -0.75 4.56 4.80 1fa4A12 TYR 88 HB2 0.04 0.07 0.29 -0.04 3.06 3.42 1fa4A12 TYR 88 HB3 -0.08 0.02 -0.13 -0.04 2.98 2.75 1fa4A12 TYR 88 HD2 -0.02 0.04 -0.01 -0.04 7.15 7.12 1fa4A12 TYR 88 HE2 -0.02 -0.03 -0.10 -0.04 6.85 6.67 1fa4A12 CYS 89 H 0.31 0.30 0.27 -0.55 8.50 8.84 1fa4A12 CYS 89 HA -0.18 0.49 1.08 -0.75 4.58 5.22 1fa4A12 CYS 89 HB2 0.20 0.12 0.09 -0.04 2.97 3.35 1fa4A12 CYS 89 HB3 0.01 -0.21 0.24 -0.04 2.97 2.96 1fa4A12 GLU 90 H -0.14 0.04 0.19 -0.55 8.60 8.14 1fa4A12 GLU 90 HA 0.02 0.12 0.53 -0.75 4.29 4.20 1fa4A12 GLU 90 HB2 -0.07 -0.01 0.05 -0.04 2.09 2.03 1fa4A12 GLU 90 HB3 -0.09 -0.04 0.16 -0.04 1.99 1.98 1fa4A12 GLU 90 HG2 -0.05 0.03 -0.35 -0.04 2.34 1.92 1fa4A12 GLU 90 HG3 -0.01 0.01 -0.04 -0.04 2.34 2.26 1fa4A12 PRO 91 HA -0.09 0.13 0.48 -0.51 4.44 4.45 1fa4A12 PRO 91 HB2 -0.41 0.08 0.04 -0.04 2.28 1.95 1fa4A12 PRO 91 HB3 -0.19 0.04 0.08 -0.04 2.02 1.91 1fa4A12 PRO 91 HG2 -0.90 0.10 0.21 -0.04 2.03 1.40 1fa4A12 PRO 91 HG3 -0.30 0.07 0.10 -0.04 2.03 1.87 1fa4A12 PRO 91 HD2 -0.20 -0.08 0.19 -0.04 3.68 3.55 1fa4A12 PRO 91 HD3 -0.15 0.10 0.21 -0.04 3.65 3.78 1fa4A12 HIS 92 H -0.72 0.14 0.01 -0.55 8.41 7.30 1fa4A12 HIS 92 HA 0.01 0.01 0.37 -0.75 4.63 4.26 1fa4A12 HIS 92 HB2 0.08 0.00 0.22 -0.04 3.26 3.53 1fa4A12 HIS 92 HB3 0.07 -0.03 0.10 -0.04 3.20 3.30 1fa4A12 HIS 92 HD2 -0.11 -0.10 0.12 -0.04 6.97 6.84 1fa4A12 HIS 92 HE1 -0.33 0.25 -0.08 -0.04 7.75 7.54 1fa4A12 ARG 93 H 0.08 0.31 0.37 -0.55 8.46 8.66 1fa4A12 ARG 93 HA 0.12 0.12 0.82 -0.75 4.34 4.65 1fa4A12 ARG 93 HB2 0.06 0.24 0.00 -0.04 1.90 2.17 1fa4A12 ARG 93 HB3 0.04 -0.07 0.23 -0.04 1.80 1.96 1fa4A12 ARG 93 HG2 0.09 -0.11 0.09 -0.04 1.67 1.71 1fa4A12 ARG 93 HG3 0.20 0.24 -0.16 -0.04 1.67 1.91 1fa4A12 ARG 93 HD2 0.02 -0.09 0.06 -0.04 3.22 3.17 1fa4A12 ARG 93 HD3 0.13 -0.02 0.04 -0.04 3.22 3.33 1fa4A12 GLY 94 H 0.09 0.02 -0.00 -0.55 8.43 7.99 1fa4A12 GLY 94 HA2 0.03 0.19 0.68 -0.51 4.01 4.40 1fa4A12 GLY 94 HA3 0.04 0.07 0.35 -0.51 4.01 3.96 1fa4A12 ALA 95 H 0.08 -0.01 -0.00 -0.55 8.40 7.92 1fa4A12 ALA 95 HA 0.04 0.24 0.78 -0.75 4.34 4.65 1fa4A12 ALA 95 HB3 0.06 0.05 0.12 -0.04 1.41 1.60 1fa4A12 GLY 96 H 0.05 0.11 -0.10 -0.55 8.43 7.94 1fa4A12 GLY 96 HA2 0.04 0.04 0.31 -0.51 4.01 3.89 1fa4A12 GLY 96 HA3 0.05 0.08 0.40 -0.51 4.01 4.03 1fa4A12 MET 97 H 0.13 0.01 -0.20 -0.55 8.47 7.86 1fa4A12 MET 97 HA 0.37 0.14 0.77 -0.75 4.52 5.04 1fa4A12 MET 97 HB2 0.25 0.10 0.10 -0.04 2.15 2.56 1fa4A12 MET 97 HB3 0.36 -0.03 0.20 -0.04 2.03 2.51 1fa4A12 MET 97 HG2 0.13 0.35 -0.23 -0.04 2.63 2.84 1fa4A12 MET 97 HG3 0.13 -0.14 -0.07 -0.04 2.56 2.44 1fa4A12 MET 97 HE3 -0.12 0.03 -0.38 -0.04 2.10 1.59 1fa4A12 VAL 98 H 0.08 0.27 -0.45 -0.55 8.24 7.59 1fa4A12 VAL 98 HA -0.06 0.23 1.23 -0.75 4.13 4.78 1fa4A12 VAL 98 HB -0.02 -0.07 -0.10 -0.04 2.12 1.89 1fa4A12 VAL 98 HG13 -0.08 -0.03 0.02 -0.04 0.97 0.84 1fa4A12 VAL 98 HG23 -0.25 0.09 -0.13 -0.04 0.95 0.62 1fa4A12 GLY 99 H -1.39 0.07 0.07 -0.55 8.43 6.64 1fa4A12 GLY 99 HA2 -0.64 0.15 0.54 -0.51 4.01 3.55 1fa4A12 GLY 99 HA3 -1.11 -0.05 0.37 -0.51 4.01 2.71 1fa4A12 LYS 100 H -0.31 0.36 0.25 -0.55 8.42 8.17 1fa4A12 LYS 100 HA -0.68 0.02 0.58 -0.75 4.32 3.49 1fa4A12 LYS 100 HB2 -0.15 -0.12 0.05 -0.04 1.87 1.61 1fa4A12 LYS 100 HB3 -0.08 0.05 0.06 -0.04 1.79 1.78 1fa4A12 LYS 100 HG2 -0.28 0.10 0.33 -0.04 1.46 1.57 1fa4A12 LYS 100 HG3 -0.40 0.12 -0.67 -0.04 1.46 0.48 1fa4A12 LYS 100 HD2 -0.10 -0.04 -0.05 -0.04 1.69 1.46 1fa4A12 LYS 100 HD3 -0.14 -0.04 -0.04 -0.04 1.68 1.41 1fa4A12 LYS 100 HE2 -0.13 -0.04 -0.12 -0.04 2.99 2.65 1fa4A12 LYS 100 HE3 -0.08 -0.07 -0.06 -0.04 2.99 2.73 1fa4A12 ILE 101 H 0.49 0.10 0.10 -0.55 8.25 8.38 1fa4A12 ILE 101 HA 0.15 0.24 0.94 -0.75 4.18 4.76 1fa4A12 ILE 101 HB 0.37 -0.07 0.09 -0.04 1.89 2.23 1fa4A12 ILE 101 HG12 -0.13 0.09 0.02 -0.04 1.49 1.43 1fa4A12 ILE 101 HG13 0.10 -0.05 -0.11 -0.04 1.21 1.11 1fa4A12 ILE 101 HG23 -0.31 -0.00 -0.22 -0.04 0.93 0.35 1fa4A12 ILE 101 HD13 -1.19 0.01 -0.10 -0.04 0.88 -0.44 1fa4A12 THR 102 H -0.00 0.72 0.33 -0.55 8.28 8.77 1fa4A12 THR 102 HA 0.13 0.38 1.10 -0.75 4.39 5.24 1fa4A12 THR 102 HB 0.01 -0.05 0.08 -0.04 4.32 4.31 1fa4A12 THR 102 HG23 0.03 0.04 -0.03 -0.04 1.22 1.23 1fa4A12 VAL 103 H 0.15 0.29 0.09 -0.55 8.24 8.22 1fa4A12 VAL 103 HA -0.03 0.45 0.83 -0.75 4.13 4.63 1fa4A12 VAL 103 HB 0.10 0.00 -0.21 -0.04 2.12 1.98 1fa4A12 VAL 103 HG13 -0.01 0.11 -0.52 -0.04 0.97 0.50 1fa4A12 VAL 103 HG23 -0.04 -0.02 -0.28 -0.04 0.95 0.56 1fa4A12 ALA 104 H -0.00 0.23 0.10 -0.55 8.40 8.18 1fa4A12 ALA 104 HA 0.02 0.15 0.87 -0.75 4.34 4.63 1fa4A12 ALA 104 HB3 0.01 -0.02 0.07 -0.04 1.41 1.43 1fa4A12 GLY 105 H 0.01 0.19 0.07 -0.55 8.43 8.15 1fa4A12 GLY 105 HA2 0.02 0.16 0.24 -0.51 4.01 3.91 1fa4A12 GLY 105 HA3 0.02 0.09 0.22 -0.51 4.01 3.83