============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. HIS 5 0.900 24.743 31.028 35.284 -99.200 -91.000 PHE 19 1.000 24.531 18.902 49.948 -99.200 -91.000 TYR 20 0.840 24.515 22.760 45.826 -99.200 -91.000 TYR 37 0.840 11.761 24.595 24.083 -99.200 -91.000 TYR 39 0.840 14.412 24.691 30.855 -99.200 -91.000 PHE 43 1.000 19.993 30.850 37.719 -99.200 -91.000 TYR 46 0.840 27.936 30.150 50.091 -99.200 -91.000 TYR 59 0.840 13.243 17.531 37.828 -99.200 -91.000 TRP 61 1.040 9.416 19.976 34.551 -99.200 -91.000 TRP6 61 1.020 7.597 21.033 33.463 -99.200 -91.000 TYR 66 0.840 20.667 14.859 34.066 -99.200 -91.000 TYR 72 0.840 31.791 19.645 37.495 -99.200 -91.000 HIS 74 0.900 37.369 20.366 42.383 -99.200 -91.000 PHE 112 1.000 38.479 17.602 47.294 -99.200 -91.000 TYR 119 0.840 26.645 17.569 39.440 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fa5A1 MET 1 HA -0.01 -0.07 0.20 -0.75 4.52 3.89 1fa5A1 MET 1 HB2 -0.01 -0.02 -0.03 -0.04 2.15 2.05 1fa5A1 MET 1 HB3 -0.01 -0.02 -0.07 -0.04 2.03 1.89 1fa5A1 MET 1 HG2 -0.01 -0.01 0.03 -0.04 2.63 2.60 1fa5A1 MET 1 HG3 -0.01 -0.00 0.03 -0.04 2.56 2.54 1fa5A1 MET 1 HE3 -0.01 -0.00 -0.00 -0.04 2.10 2.05 1fa5A1 ARG 2 H -0.01 0.20 0.12 -0.55 8.46 8.22 1fa5A1 ARG 2 HA -0.00 0.14 0.71 -0.75 4.34 4.43 1fa5A1 ARG 2 HB2 0.00 0.01 -0.01 -0.04 1.90 1.86 1fa5A1 ARG 2 HB3 -0.00 0.14 -0.24 -0.04 1.80 1.66 1fa5A1 ARG 2 HG2 -0.00 -0.09 -0.14 -0.04 1.67 1.39 1fa5A1 ARG 2 HG3 -0.00 -0.02 -0.37 -0.04 1.67 1.23 1fa5A1 ARG 2 HD2 0.01 0.06 -0.19 -0.04 3.22 3.06 1fa5A1 ARG 2 HD3 0.00 -0.00 -0.13 -0.04 3.22 3.05 1fa5A1 LEU 3 H -0.00 0.18 0.10 -0.55 8.37 8.11 1fa5A1 LEU 3 HA -0.03 0.03 0.64 -0.75 4.35 4.24 1fa5A1 LEU 3 HB2 -0.01 0.01 0.10 -0.04 1.64 1.71 1fa5A1 LEU 3 HB3 0.00 0.01 0.14 -0.04 1.64 1.76 1fa5A1 LEU 3 HG -0.03 0.00 0.05 -0.04 1.64 1.62 1fa5A1 LEU 3 HD13 -0.00 0.00 -0.00 -0.04 0.93 0.89 1fa5A1 LEU 3 HD23 -0.01 -0.00 -0.27 -0.04 0.89 0.57 1fa5A1 LEU 4 H -0.07 0.11 0.19 -0.55 8.37 8.05 1fa5A1 LEU 4 HA 0.03 0.25 0.64 -0.75 4.35 4.51 1fa5A1 LEU 4 HB2 -0.16 -0.07 0.13 -0.04 1.64 1.50 1fa5A1 LEU 4 HB3 0.09 -0.00 -0.02 -0.04 1.64 1.66 1fa5A1 LEU 4 HG -0.03 0.11 -0.04 -0.04 1.64 1.64 1fa5A1 LEU 4 HD13 -0.02 -0.02 0.00 -0.04 0.93 0.85 1fa5A1 LEU 4 HD23 0.01 0.02 -0.12 -0.04 0.89 0.76 1fa5A1 HIS 5 H -0.23 0.23 0.21 -0.55 8.41 8.08 1fa5A1 HIS 5 HA 0.02 0.20 0.60 -0.75 4.63 4.69 1fa5A1 HIS 5 HB2 0.03 -0.01 -0.04 -0.04 3.26 3.20 1fa5A1 HIS 5 HB3 0.12 0.08 -0.14 -0.04 3.20 3.22 1fa5A1 HIS 5 HD2 -0.03 -0.05 -0.47 -0.04 6.97 6.38 1fa5A1 HIS 5 HE1 0.12 0.02 -0.10 -0.04 7.75 7.75 1fa5A1 THR 6 H 0.09 0.50 0.37 -0.55 8.28 8.69 1fa5A1 THR 6 HA -0.01 0.13 0.85 -0.75 4.39 4.61 1fa5A1 THR 6 HB -0.02 -0.01 0.14 -0.04 4.32 4.39 1fa5A1 THR 6 HG23 -0.05 0.01 -0.10 -0.04 1.22 1.04 1fa5A1 MET 7 H -0.04 0.18 0.15 -0.55 8.47 8.22 1fa5A1 MET 7 HA -0.16 0.31 1.15 -0.75 4.52 5.07 1fa5A1 MET 7 HB2 0.03 -0.04 -0.02 -0.04 2.15 2.08 1fa5A1 MET 7 HB3 -0.08 -0.01 0.06 -0.04 2.03 1.96 1fa5A1 MET 7 HG2 -0.22 0.22 -0.06 -0.04 2.63 2.53 1fa5A1 MET 7 HG3 -0.14 -0.05 -0.14 -0.04 2.56 2.19 1fa5A1 MET 7 HE3 -0.16 -0.00 -0.12 -0.04 2.10 1.77 1fa5A1 LEU 8 H -0.25 0.67 0.38 -0.55 8.37 8.62 1fa5A1 LEU 8 HA -0.35 0.15 0.89 -0.75 4.35 4.28 1fa5A1 LEU 8 HB2 -0.36 -0.05 0.02 -0.04 1.64 1.21 1fa5A1 LEU 8 HB3 -0.87 0.05 -0.05 -0.04 1.64 0.73 1fa5A1 LEU 8 HG -0.39 -0.02 -0.34 -0.04 1.64 0.85 1fa5A1 LEU 8 HD13 -0.64 -0.01 -0.11 -0.04 0.93 0.13 1fa5A1 LEU 8 HD23 -0.86 0.07 -0.12 -0.04 0.89 -0.06 1fa5A1 ARG 9 H -0.16 0.17 0.14 -0.55 8.46 8.06 1fa5A1 ARG 9 HA -0.15 0.13 0.82 -0.75 4.34 4.38 1fa5A1 ARG 9 HB2 -0.88 -0.02 0.08 -0.04 1.90 1.04 1fa5A1 ARG 9 HB3 -0.85 0.07 0.01 -0.04 1.80 0.99 1fa5A1 ARG 9 HG2 -0.25 0.00 -0.04 -0.04 1.67 1.34 1fa5A1 ARG 9 HG3 -0.29 -0.04 -0.06 -0.04 1.67 1.24 1fa5A1 ARG 9 HD2 -0.46 -0.00 -0.01 -0.04 3.22 2.70 1fa5A1 ARG 9 HD3 -0.29 0.02 -0.04 -0.04 3.22 2.87 1fa5A1 VAL 10 H 0.11 0.75 0.37 -0.55 8.24 8.91 1fa5A1 VAL 10 HA 0.22 0.20 0.92 -0.75 4.13 4.71 1fa5A1 VAL 10 HB 0.17 -0.09 0.01 -0.04 2.12 2.17 1fa5A1 VAL 10 HG13 0.17 0.04 -0.28 -0.04 0.97 0.86 1fa5A1 VAL 10 HG23 0.16 -0.00 -0.29 -0.04 0.95 0.78 1fa5A1 GLY 11 H 0.19 0.15 0.09 -0.55 8.43 8.31 1fa5A1 GLY 11 HA2 0.30 0.22 0.52 -0.51 4.01 4.55 1fa5A1 GLY 11 HA3 0.16 0.23 0.32 -0.51 4.01 4.21 1fa5A1 ASP 12 H 0.12 0.07 -0.26 -0.55 8.40 7.79 1fa5A1 ASP 12 HA -0.29 0.11 0.60 -0.75 4.63 4.30 1fa5A1 ASP 12 HB2 -0.01 0.23 -0.16 -0.04 2.71 2.73 1fa5A1 ASP 12 HB3 0.00 -0.01 0.02 -0.04 2.70 2.67 1fa5A1 LEU 13 H -0.45 0.25 0.01 -0.55 8.37 7.63 1fa5A1 LEU 13 HA 0.05 0.09 0.28 -0.75 4.35 4.01 1fa5A1 LEU 13 HB2 0.06 0.06 0.02 -0.04 1.64 1.74 1fa5A1 LEU 13 HB3 -0.05 -0.00 0.04 -0.04 1.64 1.58 1fa5A1 LEU 13 HG 0.05 -0.02 -0.24 -0.04 1.64 1.39 1fa5A1 LEU 13 HD13 0.09 0.01 -0.17 -0.04 0.93 0.81 1fa5A1 LEU 13 HD23 0.14 0.02 -0.22 -0.04 0.89 0.79 1fa5A1 GLN 14 H -0.08 0.15 -0.06 -0.55 8.47 7.93 1fa5A1 GLN 14 HA 0.02 0.09 0.44 -0.75 4.36 4.15 1fa5A1 GLN 14 HB2 -0.03 0.02 0.07 -0.04 2.15 2.17 1fa5A1 GLN 14 HB3 -0.03 0.03 0.03 -0.04 2.02 2.01 1fa5A1 GLN 14 HG2 -0.01 0.06 -0.03 -0.04 2.40 2.38 1fa5A1 GLN 14 HG3 0.01 0.01 -0.10 -0.04 2.39 2.27 1fa5A1 GLN 14 HE21 0.02 0.04 -0.03 -0.04 6.97 6.96 1fa5A1 GLN 14 HE22 0.02 -0.00 -0.01 -0.04 7.69 7.66 1fa5A1 ARG 15 H -0.01 0.06 -0.32 -0.55 8.46 7.64 1fa5A1 ARG 15 HA 0.04 0.09 0.37 -0.75 4.34 4.09 1fa5A1 ARG 15 HB2 0.00 0.01 0.05 -0.04 1.90 1.93 1fa5A1 ARG 15 HB3 0.01 0.04 0.05 -0.04 1.80 1.87 1fa5A1 ARG 15 HG2 0.02 -0.02 -0.28 -0.04 1.67 1.35 1fa5A1 ARG 15 HG3 0.03 0.05 0.03 -0.04 1.67 1.73 1fa5A1 ARG 15 HD2 -0.01 0.09 -0.01 -0.04 3.22 3.26 1fa5A1 ARG 15 HD3 0.00 -0.00 -0.01 -0.04 3.22 3.17 1fa5A1 SER 16 H 0.07 0.42 -0.26 -0.55 8.46 8.14 1fa5A1 SER 16 HA 0.19 0.06 0.50 -0.75 4.49 4.48 1fa5A1 SER 16 HB2 0.14 0.07 0.05 -0.04 3.95 4.17 1fa5A1 SER 16 HB3 0.31 -0.03 0.00 -0.04 3.93 4.17 1fa5A1 ILE 17 H 0.10 0.57 -0.02 -0.55 8.25 8.35 1fa5A1 ILE 17 HA 0.14 0.00 0.35 -0.75 4.18 3.91 1fa5A1 ILE 17 HB 0.06 0.06 0.14 -0.04 1.89 2.11 1fa5A1 ILE 17 HG12 0.05 -0.04 -0.04 -0.04 1.49 1.42 1fa5A1 ILE 17 HG13 0.06 0.37 0.03 -0.04 1.21 1.62 1fa5A1 ILE 17 HG23 0.05 -0.01 -0.13 -0.04 0.93 0.79 1fa5A1 ILE 17 HD13 0.04 -0.02 -0.10 -0.04 0.88 0.75 1fa5A1 ASP 18 H 0.08 0.76 -0.10 -0.55 8.40 8.59 1fa5A1 ASP 18 HA 0.05 -0.03 0.36 -0.75 4.63 4.25 1fa5A1 ASP 18 HB2 0.08 0.13 0.13 -0.04 2.71 3.01 1fa5A1 ASP 18 HB3 0.05 0.01 -0.02 -0.04 2.70 2.70 1fa5A1 PHE 19 H 0.21 0.38 -0.32 -0.55 8.34 8.06 1fa5A1 PHE 19 HA -0.05 0.07 0.45 -0.75 4.62 4.34 1fa5A1 PHE 19 HB2 -0.05 0.09 0.16 -0.04 3.15 3.30 1fa5A1 PHE 19 HB3 -0.13 0.00 0.21 -0.04 3.06 3.11 1fa5A1 PHE 19 HD2 -0.51 0.10 -0.06 -0.04 7.28 6.77 1fa5A1 PHE 19 HE2 -0.20 0.00 -0.13 -0.04 7.38 7.01 1fa5A1 PHE 19 HZ -0.08 -0.01 -0.18 -0.04 7.32 7.02 1fa5A1 TYR 20 H 0.27 0.64 0.02 -0.55 8.29 8.67 1fa5A1 TYR 20 HA -0.07 0.01 0.37 -0.75 4.56 4.12 1fa5A1 TYR 20 HB2 0.02 0.04 0.04 -0.04 3.06 3.12 1fa5A1 TYR 20 HB3 -0.06 -0.04 -0.07 -0.04 2.98 2.78 1fa5A1 TYR 20 HD2 0.07 0.13 -0.04 -0.04 7.15 7.28 1fa5A1 TYR 20 HE2 0.12 -0.03 -0.07 -0.04 6.85 6.83 1fa5A1 THR 21 H 0.07 0.60 -0.25 -0.55 8.28 8.16 1fa5A1 THR 21 HA -0.00 0.18 0.59 -0.75 4.39 4.40 1fa5A1 THR 21 HB 0.01 0.04 -0.03 -0.04 4.32 4.30 1fa5A1 THR 21 HG23 0.03 -0.05 -0.34 -0.04 1.22 0.82 1fa5A1 LYS 22 H -0.01 0.38 0.13 -0.55 8.42 8.36 1fa5A1 LYS 22 HA -0.02 0.05 0.45 -0.75 4.32 4.04 1fa5A1 LYS 22 HB2 -0.02 0.11 0.11 -0.04 1.87 2.02 1fa5A1 LYS 22 HB3 -0.02 -0.04 0.07 -0.04 1.79 1.76 1fa5A1 LYS 22 HG2 0.00 -0.03 0.03 -0.04 1.46 1.42 1fa5A1 LYS 22 HG3 0.01 -0.01 0.16 -0.04 1.46 1.57 1fa5A1 LYS 22 HD2 0.01 -0.02 0.03 -0.04 1.69 1.68 1fa5A1 LYS 22 HD3 0.00 0.01 0.01 -0.04 1.68 1.67 1fa5A1 LYS 22 HE2 0.01 -0.04 -0.00 -0.04 2.99 2.92 1fa5A1 LYS 22 HE3 0.01 -0.00 -0.00 -0.04 2.99 2.95 1fa5A1 VAL 23 H -0.20 0.35 -0.06 -0.55 8.24 7.78 1fa5A1 VAL 23 HA -0.15 0.14 0.80 -0.75 4.13 4.17 1fa5A1 VAL 23 HB -0.92 0.15 0.14 -0.04 2.12 1.45 1fa5A1 VAL 23 HG13 -0.31 -0.03 -0.23 -0.04 0.97 0.35 1fa5A1 VAL 23 HG23 -0.10 0.03 -0.00 -0.04 0.95 0.83 1fa5A1 LEU 24 H -0.31 0.37 -0.07 -0.55 8.37 7.82 1fa5A1 LEU 24 HA -0.10 0.12 0.77 -0.75 4.35 4.39 1fa5A1 LEU 24 HB2 -0.09 0.09 0.13 -0.04 1.64 1.72 1fa5A1 LEU 24 HB3 0.07 -0.06 0.10 -0.04 1.64 1.71 1fa5A1 LEU 24 HG -0.74 0.03 -0.17 -0.04 1.64 0.72 1fa5A1 LEU 24 HD13 -0.10 -0.03 -0.12 -0.04 0.93 0.63 1fa5A1 LEU 24 HD23 -0.10 0.01 -0.16 -0.04 0.89 0.60 1fa5A1 GLY 25 H -0.03 0.34 -0.33 -0.55 8.43 7.86 1fa5A1 GLY 25 HA2 0.05 0.06 0.30 -0.51 4.01 3.90 1fa5A1 GLY 25 HA3 0.16 -0.02 0.50 -0.51 4.01 4.15 1fa5A1 MET 26 H -0.03 0.50 0.04 -0.55 8.47 8.43 1fa5A1 MET 26 HA -0.21 0.15 0.57 -0.75 4.52 4.28 1fa5A1 MET 26 HB2 -0.09 -0.10 -0.35 -0.04 2.15 1.57 1fa5A1 MET 26 HB3 -0.26 -0.08 0.04 -0.04 2.03 1.70 1fa5A1 MET 26 HG2 -1.53 0.01 -0.23 -0.04 2.63 0.84 1fa5A1 MET 26 HG3 -0.25 0.14 -0.13 -0.04 2.56 2.28 1fa5A1 MET 26 HE3 -0.01 0.01 -0.09 -0.04 2.10 1.97 1fa5A1 LYS 27 H -0.08 0.58 0.33 -0.55 8.42 8.70 1fa5A1 LYS 27 HA 0.01 0.17 0.87 -0.75 4.32 4.61 1fa5A1 LYS 27 HB2 0.01 -0.02 -0.07 -0.04 1.87 1.74 1fa5A1 LYS 27 HB3 0.01 0.01 -0.04 -0.04 1.79 1.74 1fa5A1 LYS 27 HG2 0.03 0.03 -0.11 -0.04 1.46 1.37 1fa5A1 LYS 27 HG3 0.04 0.07 -0.11 -0.04 1.46 1.42 1fa5A1 LYS 27 HD2 0.03 -0.04 -0.08 -0.04 1.69 1.55 1fa5A1 LYS 27 HD3 0.03 -0.01 -0.05 -0.04 1.68 1.61 1fa5A1 LYS 27 HE2 0.06 0.04 -0.03 -0.04 2.99 3.01 1fa5A1 LYS 27 HE3 0.06 0.03 -0.17 -0.04 2.99 2.87 1fa5A1 LEU 28 H 0.02 0.17 0.10 -0.55 8.37 8.12 1fa5A1 LEU 28 HA 0.02 0.10 0.68 -0.75 4.35 4.40 1fa5A1 LEU 28 HB2 0.03 -0.01 0.04 -0.04 1.64 1.66 1fa5A1 LEU 28 HB3 0.02 0.02 0.14 -0.04 1.64 1.78 1fa5A1 LEU 28 HG 0.04 0.01 -0.36 -0.04 1.64 1.28 1fa5A1 LEU 28 HD13 0.05 0.04 -0.02 -0.04 0.93 0.95 1fa5A1 LEU 28 HD23 0.03 -0.01 -0.08 -0.04 0.89 0.79 1fa5A1 LEU 29 H 0.05 0.72 0.44 -0.55 8.37 9.03 1fa5A1 LEU 29 HA 0.02 0.13 0.67 -0.75 4.35 4.41 1fa5A1 LEU 29 HB2 0.06 -0.02 0.05 -0.04 1.64 1.69 1fa5A1 LEU 29 HB3 0.00 -0.08 0.01 -0.04 1.64 1.54 1fa5A1 LEU 29 HG 0.02 0.12 -0.02 -0.04 1.64 1.72 1fa5A1 LEU 29 HD13 0.04 -0.05 -0.24 -0.04 0.93 0.64 1fa5A1 LEU 29 HD23 0.01 -0.01 -0.27 -0.04 0.89 0.59 1fa5A1 ARG 30 H 0.10 0.31 0.29 -0.55 8.46 8.61 1fa5A1 ARG 30 HA 0.04 0.12 0.45 -0.75 4.34 4.19 1fa5A1 ARG 30 HB2 0.01 0.03 0.14 -0.04 1.90 2.04 1fa5A1 ARG 30 HB3 -0.02 0.21 -0.04 -0.04 1.80 1.90 1fa5A1 ARG 30 HG2 -0.06 -0.10 -0.12 -0.04 1.67 1.34 1fa5A1 ARG 30 HG3 0.02 -0.03 -0.28 -0.04 1.67 1.34 1fa5A1 ARG 30 HD2 -0.18 0.02 -0.10 -0.04 3.22 2.93 1fa5A1 ARG 30 HD3 -0.15 0.04 -0.09 -0.04 3.22 2.98 1fa5A1 THR 31 H 0.06 0.31 0.25 -0.55 8.28 8.36 1fa5A1 THR 31 HA 0.15 0.21 0.99 -0.75 4.39 4.99 1fa5A1 THR 31 HB 0.07 -0.03 0.02 -0.04 4.32 4.34 1fa5A1 THR 31 HG23 0.09 0.07 0.12 -0.04 1.22 1.47 1fa5A1 SER 32 H 0.13 0.66 0.44 -0.55 8.46 9.14 1fa5A1 SER 32 HA 0.08 0.10 0.61 -0.75 4.49 4.53 1fa5A1 SER 32 HB2 0.06 0.03 0.16 -0.04 3.95 4.16 1fa5A1 SER 32 HB3 0.09 0.10 -0.24 -0.04 3.93 3.84 1fa5A1 GLU 33 H 0.05 0.27 0.26 -0.55 8.60 8.64 1fa5A1 GLU 33 HA 0.08 0.19 1.11 -0.75 4.29 4.91 1fa5A1 GLU 33 HB2 0.12 0.01 0.08 -0.04 2.09 2.25 1fa5A1 GLU 33 HB3 0.29 0.02 0.02 -0.04 1.99 2.28 1fa5A1 GLU 33 HG2 0.18 0.05 -0.29 -0.04 2.34 2.24 1fa5A1 GLU 33 HG3 0.12 0.01 -0.11 -0.04 2.34 2.32 1fa5A1 ASN 34 H -0.34 0.73 0.27 -0.55 8.53 8.65 1fa5A1 ASN 34 HA -0.20 0.22 1.00 -0.75 4.76 5.03 1fa5A1 ASN 34 HB2 -0.63 0.06 -0.13 -0.04 2.88 2.15 1fa5A1 ASN 34 HB3 -1.56 -0.00 0.14 -0.04 2.79 1.32 1fa5A1 ASN 34 HD21 0.17 0.02 -0.00 -0.04 7.03 7.18 1fa5A1 ASN 34 HD22 0.00 0.06 -0.02 -0.04 7.74 7.74 1fa5A1 PRO 35 HA -0.02 0.10 0.47 -0.51 4.44 4.48 1fa5A1 PRO 35 HB2 0.01 0.05 0.03 -0.04 2.28 2.33 1fa5A1 PRO 35 HB3 0.17 0.07 0.08 -0.04 2.02 2.30 1fa5A1 PRO 35 HG2 0.03 0.07 0.08 -0.04 2.03 2.17 1fa5A1 PRO 35 HG3 0.13 0.06 0.03 -0.04 2.03 2.20 1fa5A1 PRO 35 HD2 -0.05 0.17 0.19 -0.04 3.68 3.95 1fa5A1 PRO 35 HD3 0.03 0.10 -0.39 -0.04 3.65 3.35 1fa5A1 GLU 36 H -0.16 0.11 -0.07 -0.55 8.60 7.93 1fa5A1 GLU 36 HA -0.24 0.10 0.40 -0.75 4.29 3.80 1fa5A1 GLU 36 HB2 -0.19 -0.00 0.11 -0.04 2.09 1.97 1fa5A1 GLU 36 HB3 -0.31 -0.07 0.08 -0.04 1.99 1.66 1fa5A1 GLU 36 HG2 -1.36 0.04 -0.16 -0.04 2.34 0.82 1fa5A1 GLU 36 HG3 -0.40 0.02 0.03 -0.04 2.34 1.95 1fa5A1 TYR 37 H -0.18 -0.00 -0.21 -0.55 8.29 7.35 1fa5A1 TYR 37 HA -0.09 0.29 0.89 -0.75 4.56 4.89 1fa5A1 TYR 37 HB2 0.16 -0.04 0.02 -0.04 3.06 3.16 1fa5A1 TYR 37 HB3 0.05 0.04 0.11 -0.04 2.98 3.13 1fa5A1 TYR 37 HD2 -0.00 0.00 -0.03 -0.04 7.15 7.08 1fa5A1 TYR 37 HE2 -0.00 0.00 -0.04 -0.04 6.85 6.78 1fa5A1 LYS 38 H -0.57 0.20 -0.31 -0.55 8.42 7.19 1fa5A1 LYS 38 HA -2.14 -0.03 0.41 -0.75 4.32 1.80 1fa5A1 LYS 38 HB2 -0.21 0.19 0.11 -0.04 1.87 1.92 1fa5A1 LYS 38 HB3 -0.22 -0.11 0.21 -0.04 1.79 1.63 1fa5A1 LYS 38 HG2 0.00 -0.03 0.04 -0.04 1.46 1.43 1fa5A1 LYS 38 HG3 -0.18 0.13 -0.30 -0.04 1.46 1.07 1fa5A1 LYS 38 HD2 0.00 0.01 -0.04 -0.04 1.69 1.62 1fa5A1 LYS 38 HD3 0.12 -0.03 0.01 -0.04 1.68 1.74 1fa5A1 LYS 38 HE2 0.18 -0.06 0.01 -0.04 2.99 3.08 1fa5A1 LYS 38 HE3 0.07 0.07 0.02 -0.04 2.99 3.11 1fa5A1 TYR 39 H -1.15 0.38 0.21 -0.55 8.29 7.18 1fa5A1 TYR 39 HA -0.59 0.13 0.91 -0.75 4.56 4.26 1fa5A1 TYR 39 HB2 -0.15 0.01 -0.02 -0.04 3.06 2.87 1fa5A1 TYR 39 HB3 -0.26 0.14 -0.17 -0.04 2.98 2.65 1fa5A1 TYR 39 HD2 -0.09 0.10 -0.38 -0.04 7.15 6.74 1fa5A1 TYR 39 HE2 -0.02 -0.00 -0.16 -0.04 6.85 6.63 1fa5A1 SER 40 H 0.29 0.79 0.45 -0.55 8.46 9.44 1fa5A1 SER 40 HA 0.18 0.16 1.08 -0.75 4.49 5.16 1fa5A1 SER 40 HB2 0.50 -0.07 0.13 -0.04 3.95 4.47 1fa5A1 SER 40 HB3 0.28 0.07 0.13 -0.04 3.93 4.37 1fa5A1 LEU 41 H 0.17 0.83 0.45 -0.55 8.37 9.27 1fa5A1 LEU 41 HA 0.06 0.38 1.35 -0.75 4.35 5.38 1fa5A1 LEU 41 HB2 0.19 -0.08 -0.08 -0.04 1.64 1.64 1fa5A1 LEU 41 HB3 -0.10 0.03 -0.03 -0.04 1.64 1.50 1fa5A1 LEU 41 HG 0.35 -0.08 -0.33 -0.04 1.64 1.53 1fa5A1 LEU 41 HD13 0.24 -0.00 -0.16 -0.04 0.93 0.96 1fa5A1 LEU 41 HD23 -0.03 0.02 -0.14 -0.04 0.89 0.70 1fa5A1 ALA 42 H -0.16 0.64 0.39 -0.55 8.40 8.73 1fa5A1 ALA 42 HA 0.09 0.22 1.07 -0.75 4.34 4.97 1fa5A1 ALA 42 HB3 0.01 -0.01 0.00 -0.04 1.41 1.38 1fa5A1 PHE 43 H 0.25 0.66 0.39 -0.55 8.34 9.09 1fa5A1 PHE 43 HA -0.11 0.34 1.20 -0.75 4.62 5.30 1fa5A1 PHE 43 HB2 -0.06 -0.07 0.18 -0.04 3.15 3.16 1fa5A1 PHE 43 HB3 -0.08 0.05 -0.00 -0.04 3.06 2.99 1fa5A1 PHE 43 HD2 -0.14 0.04 -0.18 -0.04 7.28 6.96 1fa5A1 PHE 43 HE2 -0.52 -0.00 -0.18 -0.04 7.38 6.64 1fa5A1 PHE 43 HZ -0.20 0.01 -0.14 -0.04 7.32 6.95 1fa5A1 VAL 44 H -0.10 0.75 0.45 -0.55 8.24 8.79 1fa5A1 VAL 44 HA -0.01 0.29 1.18 -0.75 4.13 4.83 1fa5A1 VAL 44 HB -0.06 0.05 -0.04 -0.04 2.12 2.03 1fa5A1 VAL 44 HG13 -0.00 -0.03 -0.24 -0.04 0.97 0.66 1fa5A1 VAL 44 HG23 -0.26 -0.00 -0.01 -0.04 0.95 0.64 1fa5A1 GLY 45 H -0.08 0.56 0.36 -0.55 8.43 8.72 1fa5A1 GLY 45 HA2 -0.18 0.09 0.56 -0.51 4.01 3.97 1fa5A1 GLY 45 HA3 -0.03 0.10 0.41 -0.51 4.01 3.98 1fa5A1 TYR 46 H 0.07 0.21 0.20 -0.55 8.29 8.22 1fa5A1 TYR 46 HA 0.02 0.20 0.84 -0.75 4.56 4.87 1fa5A1 TYR 46 HB2 0.02 0.00 0.11 -0.04 3.06 3.15 1fa5A1 TYR 46 HB3 0.02 0.02 0.10 -0.04 2.98 3.08 1fa5A1 TYR 46 HD2 0.02 0.05 0.02 -0.04 7.15 7.20 1fa5A1 TYR 46 HE2 0.03 0.04 -0.14 -0.04 6.85 6.74 1fa5A1 GLY 47 H 0.08 0.18 0.02 -0.55 8.43 8.16 1fa5A1 GLY 47 HA2 0.06 0.15 0.50 -0.51 4.01 4.21 1fa5A1 GLY 47 HA3 0.06 0.06 0.26 -0.51 4.01 3.88 1fa5A1 PRO 48 HA 0.01 0.07 0.37 -0.51 4.44 4.38 1fa5A1 PRO 48 HB2 0.01 -0.13 -0.02 -0.04 2.28 2.09 1fa5A1 PRO 48 HB3 0.01 0.08 0.11 -0.04 2.02 2.17 1fa5A1 PRO 48 HG2 0.01 0.05 0.06 -0.04 2.03 2.12 1fa5A1 PRO 48 HG3 0.01 0.09 0.08 -0.04 2.03 2.17 1fa5A1 PRO 48 HD2 0.03 0.13 0.14 -0.04 3.68 3.93 1fa5A1 PRO 48 HD3 0.03 0.18 0.19 -0.04 3.65 4.01 1fa5A1 GLU 49 H -0.01 0.13 0.16 -0.55 8.60 8.34 1fa5A1 GLU 49 HA 0.03 0.33 0.43 -0.75 4.29 4.32 1fa5A1 GLU 49 HB2 -0.05 -0.06 0.06 -0.04 2.09 2.01 1fa5A1 GLU 49 HB3 -0.02 0.05 0.00 -0.04 1.99 1.98 1fa5A1 GLU 49 HG2 0.02 0.09 0.00 -0.04 2.34 2.41 1fa5A1 GLU 49 HG3 -0.03 -0.04 0.03 -0.04 2.34 2.26 1fa5A1 THR 50 H -0.00 -0.01 -0.31 -0.55 8.28 7.41 1fa5A1 THR 50 HA -0.00 0.10 0.41 -0.75 4.39 4.15 1fa5A1 THR 50 HB -0.00 0.04 0.03 -0.04 4.32 4.35 1fa5A1 THR 50 HG23 -0.01 -0.02 -0.00 -0.04 1.22 1.15 1fa5A1 GLU 51 H 0.01 0.25 -0.38 -0.55 8.60 7.94 1fa5A1 GLU 51 HA 0.01 0.22 0.95 -0.75 4.29 4.71 1fa5A1 GLU 51 HB2 0.02 0.04 -0.00 -0.04 2.09 2.10 1fa5A1 GLU 51 HB3 0.02 -0.01 -0.00 -0.04 1.99 1.95 1fa5A1 GLU 51 HG2 0.01 0.06 -0.11 -0.04 2.34 2.26 1fa5A1 GLU 51 HG3 0.01 -0.12 -0.17 -0.04 2.34 2.02 1fa5A1 GLU 52 H 0.03 0.35 0.03 -0.55 8.60 8.47 1fa5A1 GLU 52 HA 0.03 0.16 0.65 -0.75 4.29 4.38 1fa5A1 GLU 52 HB2 0.06 -0.02 0.11 -0.04 2.09 2.20 1fa5A1 GLU 52 HB3 0.04 0.07 -0.07 -0.04 1.99 1.99 1fa5A1 GLU 52 HG2 0.04 -0.01 -0.29 -0.04 2.34 2.05 1fa5A1 GLU 52 HG3 0.06 0.05 -0.27 -0.04 2.34 2.14 1fa5A1 ALA 53 H 0.05 0.04 0.16 -0.55 8.40 8.11 1fa5A1 ALA 53 HA 0.06 0.40 0.54 -0.75 4.34 4.59 1fa5A1 ALA 53 HB3 0.04 -0.02 -0.02 -0.04 1.41 1.38 1fa5A1 VAL 54 H 0.12 0.43 0.44 -0.55 8.24 8.68 1fa5A1 VAL 54 HA 0.03 0.12 0.93 -0.75 4.13 4.46 1fa5A1 VAL 54 HB 0.04 0.12 0.10 -0.04 2.12 2.34 1fa5A1 VAL 54 HG13 0.05 0.02 -0.31 -0.04 0.97 0.69 1fa5A1 VAL 54 HG23 0.18 0.01 -0.11 -0.04 0.95 0.99 1fa5A1 ILE 55 H -0.06 0.90 0.46 -0.55 8.25 9.00 1fa5A1 ILE 55 HA -0.08 0.19 1.22 -0.75 4.18 4.75 1fa5A1 ILE 55 HB -0.32 -0.02 0.17 -0.04 1.89 1.68 1fa5A1 ILE 55 HG12 -0.10 0.03 -0.03 -0.04 1.49 1.35 1fa5A1 ILE 55 HG13 -0.08 -0.04 -0.20 -0.04 1.21 0.85 1fa5A1 ILE 55 HG23 -0.38 0.00 -0.15 -0.04 0.93 0.36 1fa5A1 ILE 55 HD13 -0.20 -0.01 -0.08 -0.04 0.88 0.56 1fa5A1 GLU 56 H -0.21 0.65 0.31 -0.55 8.60 8.81 1fa5A1 GLU 56 HA -0.94 0.18 1.01 -0.75 4.29 3.79 1fa5A1 GLU 56 HB2 -1.01 0.00 -0.08 -0.04 2.09 0.97 1fa5A1 GLU 56 HB3 -0.34 -0.05 0.03 -0.04 1.99 1.60 1fa5A1 GLU 56 HG2 -0.49 -0.01 -0.37 -0.04 2.34 1.43 1fa5A1 GLU 56 HG3 -1.48 0.00 -0.12 -0.04 2.34 0.70 1fa5A1 LEU 57 H -0.41 0.89 0.43 -0.55 8.37 8.73 1fa5A1 LEU 57 HA -0.19 0.31 1.06 -0.75 4.35 4.77 1fa5A1 LEU 57 HB2 -0.08 -0.08 0.13 -0.04 1.64 1.56 1fa5A1 LEU 57 HB3 -0.04 -0.03 0.02 -0.04 1.64 1.55 1fa5A1 LEU 57 HG -0.27 0.06 -0.10 -0.04 1.64 1.29 1fa5A1 LEU 57 HD13 -0.05 -0.02 -0.14 -0.04 0.93 0.67 1fa5A1 LEU 57 HD23 -0.30 0.01 -0.13 -0.04 0.89 0.43 1fa5A1 THR 58 H -0.09 0.57 0.38 -0.55 8.28 8.59 1fa5A1 THR 58 HA 0.01 0.28 1.18 -0.75 4.39 5.11 1fa5A1 THR 58 HB -0.14 -0.05 0.03 -0.04 4.32 4.13 1fa5A1 THR 58 HG23 -0.15 -0.00 -0.20 -0.04 1.22 0.83 1fa5A1 TYR 59 H 0.22 0.84 0.37 -0.55 8.29 9.17 1fa5A1 TYR 59 HA 0.15 0.34 1.10 -0.75 4.56 5.39 1fa5A1 TYR 59 HB2 0.13 -0.08 -0.10 -0.04 3.06 2.97 1fa5A1 TYR 59 HB3 0.19 -0.04 0.12 -0.04 2.98 3.21 1fa5A1 TYR 59 HD2 0.29 0.08 -0.12 -0.04 7.15 7.36 1fa5A1 TYR 59 HE2 0.16 0.16 -0.03 -0.04 6.85 7.10 1fa5A1 ASN 60 H -0.13 0.28 0.14 -0.55 8.53 8.28 1fa5A1 ASN 60 HA -0.16 0.16 0.94 -0.75 4.76 4.95 1fa5A1 ASN 60 HB2 0.00 -0.03 0.17 -0.04 2.88 2.98 1fa5A1 ASN 60 HB3 -0.07 0.13 0.06 -0.04 2.79 2.87 1fa5A1 ASN 60 HD21 -0.07 -0.01 -0.08 -0.04 7.03 6.83 1fa5A1 ASN 60 HD22 0.15 0.00 -0.02 -0.04 7.74 7.83 1fa5A1 TRP 61 H -0.24 0.44 0.21 -0.55 7.97 7.83 1fa5A1 TRP 61 HA -0.25 -0.09 0.35 -0.75 4.62 3.88 1fa5A1 TRP 61 HB2 -0.01 0.10 0.14 -0.04 3.23 3.42 1fa5A1 TRP 61 HB3 0.04 -0.02 -0.01 -0.04 3.23 3.21 1fa5A1 TRP 61 HD1 0.13 -0.03 -0.14 -0.04 7.22 7.13 1fa5A1 TRP 61 HE1 0.14 -0.04 -0.23 -0.04 10.20 10.03 1fa5A1 TRP 61 HE3 0.01 0.06 0.02 -0.04 7.59 7.64 1fa5A1 TRP 61 HZ2 -0.00 -0.06 -0.12 -0.04 7.44 7.22 1fa5A1 TRP 61 HZ3 -0.01 0.07 0.05 -0.04 7.13 7.19 1fa5A1 TRP 61 HH2 -0.02 -0.05 -0.02 -0.04 7.19 7.05 1fa5A1 GLY 62 H 0.26 0.08 0.20 -0.55 8.43 8.41 1fa5A1 GLY 62 HA2 0.12 -0.04 0.36 -0.51 4.01 3.94 1fa5A1 GLY 62 HA3 0.09 0.14 0.63 -0.51 4.01 4.36 1fa5A1 VAL 63 H -0.12 0.60 -0.04 -0.55 8.24 8.14 1fa5A1 VAL 63 HA -0.08 0.12 1.00 -0.75 4.13 4.42 1fa5A1 VAL 63 HB -0.12 0.03 0.19 -0.04 2.12 2.18 1fa5A1 VAL 63 HG13 -0.49 -0.03 -0.05 -0.04 0.97 0.35 1fa5A1 VAL 63 HG23 -0.07 0.03 -0.15 -0.04 0.95 0.71 1fa5A1 ASP 64 H -0.05 0.17 0.16 -0.55 8.40 8.13 1fa5A1 ASP 64 HA 0.15 0.33 1.31 -0.75 4.63 5.67 1fa5A1 ASP 64 HB2 0.06 -0.04 0.21 -0.04 2.71 2.89 1fa5A1 ASP 64 HB3 0.12 0.06 0.03 -0.04 2.70 2.87 1fa5A1 LYS 65 H -0.28 0.18 0.04 -0.55 8.42 7.81 1fa5A1 LYS 65 HA -0.03 0.12 0.71 -0.75 4.32 4.36 1fa5A1 LYS 65 HB2 -0.04 0.10 -0.18 -0.04 1.87 1.70 1fa5A1 LYS 65 HB3 -0.09 -0.06 -0.02 -0.04 1.79 1.58 1fa5A1 LYS 65 HG2 -0.04 -0.04 -0.06 -0.04 1.46 1.28 1fa5A1 LYS 65 HG3 -0.04 0.12 -0.12 -0.04 1.46 1.37 1fa5A1 LYS 65 HD2 -0.01 -0.00 0.16 -0.04 1.69 1.80 1fa5A1 LYS 65 HD3 -0.02 -0.01 0.05 -0.04 1.68 1.66 1fa5A1 LYS 65 HE2 -0.02 0.03 0.09 -0.04 2.99 3.05 1fa5A1 LYS 65 HE3 -0.02 -0.03 0.03 -0.04 2.99 2.94 1fa5A1 TYR 66 H 0.08 0.25 0.15 -0.55 8.29 8.23 1fa5A1 TYR 66 HA -0.01 0.19 0.83 -0.75 4.56 4.82 1fa5A1 TYR 66 HB2 -0.03 0.03 -0.12 -0.04 3.06 2.89 1fa5A1 TYR 66 HB3 -0.01 0.01 0.03 -0.04 2.98 2.96 1fa5A1 TYR 66 HD2 -0.00 -0.01 -0.18 -0.04 7.15 6.91 1fa5A1 TYR 66 HE2 0.01 0.06 -0.29 -0.04 6.85 6.60 1fa5A1 GLU 67 H 0.14 0.19 0.11 -0.55 8.60 8.50 1fa5A1 GLU 67 HA 0.03 0.14 0.80 -0.75 4.29 4.51 1fa5A1 GLU 67 HB2 0.05 0.01 0.18 -0.04 2.09 2.28 1fa5A1 GLU 67 HB3 0.03 -0.03 0.06 -0.04 1.99 2.01 1fa5A1 GLU 67 HG2 0.01 0.03 0.02 -0.04 2.34 2.36 1fa5A1 GLU 67 HG3 0.02 -0.01 -0.11 -0.04 2.34 2.19 1fa5A1 LEU 68 H 0.02 0.21 0.14 -0.55 8.37 8.19 1fa5A1 LEU 68 HA 0.03 0.04 0.42 -0.75 4.35 4.09 1fa5A1 LEU 68 HB2 -0.04 0.02 0.10 -0.04 1.64 1.67 1fa5A1 LEU 68 HB3 0.02 0.02 0.12 -0.04 1.64 1.75 1fa5A1 LEU 68 HG 0.11 0.12 -0.10 -0.04 1.64 1.73 1fa5A1 LEU 68 HD13 0.07 -0.02 0.02 -0.04 0.93 0.95 1fa5A1 LEU 68 HD23 0.02 0.01 -0.01 -0.04 0.89 0.86 1fa5A1 GLY 69 H 0.03 -0.03 -0.17 -0.55 8.43 7.72 1fa5A1 GLY 69 HA2 0.04 0.00 0.30 -0.51 4.01 3.83 1fa5A1 GLY 69 HA3 0.05 0.06 0.49 -0.51 4.01 4.11 1fa5A1 THR 70 H 0.04 0.04 0.18 -0.55 8.28 8.00 1fa5A1 THR 70 HA 0.04 0.33 0.93 -0.75 4.39 4.93 1fa5A1 THR 70 HB 0.02 0.05 0.13 -0.04 4.32 4.47 1fa5A1 THR 70 HG23 0.02 -0.01 -0.15 -0.04 1.22 1.04 1fa5A1 ALA 71 H 0.06 -0.05 0.10 -0.55 8.40 7.97 1fa5A1 ALA 71 HA 0.03 0.15 0.64 -0.75 4.34 4.40 1fa5A1 ALA 71 HB3 0.05 -0.01 0.10 -0.04 1.41 1.50 1fa5A1 TYR 72 H 0.19 0.04 0.04 -0.55 8.29 8.01 1fa5A1 TYR 72 HA 0.00 -0.02 0.41 -0.75 4.56 4.20 1fa5A1 TYR 72 HB2 0.03 -0.04 0.10 -0.04 3.06 3.12 1fa5A1 TYR 72 HB3 0.08 0.11 0.08 -0.04 2.98 3.20 1fa5A1 TYR 72 HD2 0.09 0.02 -0.09 -0.04 7.15 7.13 1fa5A1 TYR 72 HE2 0.09 -0.02 -0.10 -0.04 6.85 6.78 1fa5A1 GLY 73 H -0.60 0.03 0.16 -0.55 8.43 7.47 1fa5A1 GLY 73 HA2 -0.17 0.21 0.66 -0.51 4.01 4.20 1fa5A1 GLY 73 HA3 -0.35 -0.03 0.38 -0.51 4.01 3.50 1fa5A1 HIS 74 H -0.73 0.25 0.22 -0.55 8.41 7.61 1fa5A1 HIS 74 HA -0.12 0.15 0.50 -0.75 4.63 4.40 1fa5A1 HIS 74 HB2 0.11 0.02 -0.10 -0.04 3.26 3.25 1fa5A1 HIS 74 HB3 0.07 0.15 -0.28 -0.04 3.20 3.09 1fa5A1 HIS 74 HD2 0.03 -0.10 -0.69 -0.04 6.97 6.17 1fa5A1 HIS 74 HE1 0.11 0.02 -0.10 -0.04 7.75 7.74 1fa5A1 ILE 75 H 0.28 0.48 0.28 -0.55 8.25 8.74 1fa5A1 ILE 75 HA 0.14 0.15 0.91 -0.75 4.18 4.62 1fa5A1 ILE 75 HB 0.20 0.00 0.08 -0.04 1.89 2.12 1fa5A1 ILE 75 HG12 0.11 0.04 0.03 -0.04 1.49 1.63 1fa5A1 ILE 75 HG13 0.24 -0.03 -0.29 -0.04 1.21 1.09 1fa5A1 ILE 75 HG23 0.12 -0.00 -0.22 -0.04 0.93 0.79 1fa5A1 ILE 75 HD13 0.03 -0.01 -0.08 -0.04 0.88 0.79 1fa5A1 ALA 76 H 0.14 0.19 0.16 -0.55 8.40 8.35 1fa5A1 ALA 76 HA 0.02 0.29 1.04 -0.75 4.34 4.93 1fa5A1 ALA 76 HB3 0.07 -0.00 0.01 -0.04 1.41 1.44 1fa5A1 LEU 77 H 0.01 0.77 0.39 -0.55 8.37 8.99 1fa5A1 LEU 77 HA 0.08 0.15 0.95 -0.75 4.35 4.79 1fa5A1 LEU 77 HB2 0.08 -0.04 -0.02 -0.04 1.64 1.62 1fa5A1 LEU 77 HB3 0.16 0.11 0.03 -0.04 1.64 1.91 1fa5A1 LEU 77 HG 0.15 -0.04 -0.32 -0.04 1.64 1.38 1fa5A1 LEU 77 HD13 0.24 0.00 -0.10 -0.04 0.93 1.03 1fa5A1 LEU 77 HD23 0.24 0.03 -0.10 -0.04 0.89 1.02 1fa5A1 SER 78 H -0.02 0.13 0.17 -0.55 8.46 8.20 1fa5A1 SER 78 HA -0.04 0.20 0.72 -0.75 4.49 4.62 1fa5A1 SER 78 HB2 -0.06 -0.02 0.15 -0.04 3.95 3.97 1fa5A1 SER 78 HB3 -0.04 -0.00 0.14 -0.04 3.93 3.98 1fa5A1 VAL 79 H -0.05 0.54 0.18 -0.55 8.24 8.35 1fa5A1 VAL 79 HA -0.07 0.26 0.84 -0.75 4.13 4.40 1fa5A1 VAL 79 HB -0.04 0.09 -0.28 -0.04 2.12 1.85 1fa5A1 VAL 79 HG13 -0.04 -0.04 -0.48 -0.04 0.97 0.37 1fa5A1 VAL 79 HG23 -0.03 -0.04 -0.25 -0.04 0.95 0.59 1fa5A1 ASP 80 H -0.06 0.24 0.05 -0.55 8.40 8.08 1fa5A1 ASP 80 HA -0.05 0.11 0.45 -0.75 4.63 4.39 1fa5A1 ASP 80 HB2 -0.04 -0.01 0.10 -0.04 2.71 2.73 1fa5A1 ASP 80 HB3 -0.03 0.02 -0.02 -0.04 2.70 2.62 1fa5A1 ASN 81 H -0.03 0.16 -0.19 -0.55 8.53 7.92 1fa5A1 ASN 81 HA -0.02 0.18 0.70 -0.75 4.76 4.86 1fa5A1 ASN 81 HB2 -0.02 0.16 -0.15 -0.04 2.88 2.83 1fa5A1 ASN 81 HB3 -0.02 0.01 0.10 -0.04 2.79 2.84 1fa5A1 ASN 81 HD21 -0.01 0.03 0.00 -0.04 7.03 7.02 1fa5A1 ASN 81 HD22 -0.01 0.09 -0.01 -0.04 7.74 7.77 1fa5A1 ALA 82 H -0.02 0.28 -0.05 -0.55 8.40 8.06 1fa5A1 ALA 82 HA -0.02 0.09 0.26 -0.75 4.34 3.91 1fa5A1 ALA 82 HB3 -0.02 0.04 -0.10 -0.04 1.41 1.29 1fa5A1 ALA 83 H -0.01 0.13 -0.12 -0.55 8.40 7.85 1fa5A1 ALA 83 HA -0.00 0.09 0.42 -0.75 4.34 4.09 1fa5A1 ALA 83 HB3 -0.00 0.03 0.05 -0.04 1.41 1.45 1fa5A1 GLU 84 H -0.01 0.06 -0.25 -0.55 8.60 7.86 1fa5A1 GLU 84 HA -0.00 0.07 0.38 -0.75 4.29 3.97 1fa5A1 GLU 84 HB2 -0.01 -0.04 0.07 -0.04 2.09 2.08 1fa5A1 GLU 84 HB3 -0.01 0.08 0.05 -0.04 1.99 2.06 1fa5A1 GLU 84 HG2 -0.01 -0.02 0.05 -0.04 2.34 2.33 1fa5A1 GLU 84 HG3 -0.01 0.03 0.00 -0.04 2.34 2.32 1fa5A1 ALA 85 H -0.01 0.53 -0.15 -0.55 8.40 8.23 1fa5A1 ALA 85 HA -0.03 0.09 0.36 -0.75 4.34 4.01 1fa5A1 ALA 85 HB3 -0.02 0.01 0.01 -0.04 1.41 1.36 1fa5A1 CYS 86 H -0.00 0.53 -0.24 -0.55 8.50 8.25 1fa5A1 CYS 86 HA 0.02 0.01 0.34 -0.75 4.58 4.19 1fa5A1 CYS 86 HB2 0.01 0.15 0.18 -0.04 2.97 3.28 1fa5A1 CYS 86 HB3 0.02 -0.05 0.00 -0.04 2.97 2.90 1fa5A1 GLU 87 H 0.00 0.41 -0.24 -0.55 8.60 8.22 1fa5A1 GLU 87 HA 0.01 0.00 0.44 -0.75 4.29 3.99 1fa5A1 GLU 87 HB2 -0.00 0.11 0.20 -0.04 2.09 2.37 1fa5A1 GLU 87 HB3 0.00 -0.03 0.01 -0.04 1.99 1.94 1fa5A1 GLU 87 HG2 0.00 0.10 0.03 -0.04 2.34 2.43 1fa5A1 GLU 87 HG3 0.00 -0.04 0.00 -0.04 2.34 2.27 1fa5A1 LYS 88 H -0.01 0.63 0.03 -0.55 8.42 8.52 1fa5A1 LYS 88 HA -0.01 -0.01 0.32 -0.75 4.32 3.87 1fa5A1 LYS 88 HB2 -0.02 -0.03 0.10 -0.04 1.87 1.88 1fa5A1 LYS 88 HB3 -0.04 0.10 0.09 -0.04 1.79 1.89 1fa5A1 LYS 88 HG2 -0.05 -0.03 -0.05 -0.04 1.46 1.30 1fa5A1 LYS 88 HG3 -0.02 -0.07 0.03 -0.04 1.46 1.36 1fa5A1 LYS 88 HD2 -0.06 0.18 0.11 -0.04 1.69 1.88 1fa5A1 LYS 88 HD3 -0.06 0.13 0.12 -0.04 1.68 1.83 1fa5A1 LYS 88 HE2 -0.02 -0.09 0.01 -0.04 2.99 2.85 1fa5A1 LYS 88 HE3 -0.03 -0.06 0.00 -0.04 2.99 2.87 1fa5A1 ILE 89 H 0.00 0.70 -0.27 -0.55 8.25 8.13 1fa5A1 ILE 89 HA 0.06 0.02 0.30 -0.75 4.18 3.81 1fa5A1 ILE 89 HB 0.06 0.05 0.03 -0.04 1.89 1.98 1fa5A1 ILE 89 HG12 0.08 -0.07 -0.13 -0.04 1.49 1.33 1fa5A1 ILE 89 HG13 -0.08 0.02 -0.10 -0.04 1.21 1.01 1fa5A1 ILE 89 HG23 0.21 -0.02 -0.30 -0.04 0.93 0.78 1fa5A1 ILE 89 HD13 0.01 0.01 -0.29 -0.04 0.88 0.57 1fa5A1 ARG 90 H 0.04 0.70 -0.12 -0.55 8.46 8.52 1fa5A1 ARG 90 HA 0.04 0.04 0.31 -0.75 4.34 3.98 1fa5A1 ARG 90 HB2 0.03 0.09 0.17 -0.04 1.90 2.14 1fa5A1 ARG 90 HB3 0.02 0.05 0.15 -0.04 1.80 1.98 1fa5A1 ARG 90 HG2 0.02 -0.00 -0.06 -0.04 1.67 1.59 1fa5A1 ARG 90 HG3 0.02 -0.05 0.07 -0.04 1.67 1.68 1fa5A1 ARG 90 HD2 0.01 -0.02 -0.01 -0.04 3.22 3.17 1fa5A1 ARG 90 HD3 0.02 -0.04 0.01 -0.04 3.22 3.17 1fa5A1 GLN 91 H 0.02 0.57 -0.19 -0.55 8.47 8.33 1fa5A1 GLN 91 HA 0.02 0.05 0.60 -0.75 4.36 4.29 1fa5A1 GLN 91 HB2 0.01 0.06 -0.00 -0.04 2.15 2.18 1fa5A1 GLN 91 HB3 0.01 -0.08 0.15 -0.04 2.02 2.05 1fa5A1 GLN 91 HG2 0.01 0.32 0.07 -0.04 2.40 2.77 1fa5A1 GLN 91 HG3 0.01 -0.09 -0.02 -0.04 2.39 2.26 1fa5A1 GLN 91 HE21 0.01 -0.03 -0.03 -0.04 6.97 6.88 1fa5A1 GLN 91 HE22 0.01 -0.02 -0.01 -0.04 7.69 7.63 1fa5A1 ASN 92 H 0.06 0.42 -0.50 -0.55 8.53 7.97 1fa5A1 ASN 92 HA 0.05 0.20 1.11 -0.75 4.76 5.37 1fa5A1 ASN 92 HB2 0.02 0.12 0.06 -0.04 2.88 3.04 1fa5A1 ASN 92 HB3 0.04 -0.12 0.16 -0.04 2.79 2.83 1fa5A1 ASN 92 HD21 0.00 -0.10 -0.11 -0.04 7.03 6.78 1fa5A1 ASN 92 HD22 0.00 0.44 -0.00 -0.04 7.74 8.14 1fa5A1 GLY 93 H 0.06 0.23 -0.14 -0.55 8.43 8.04 1fa5A1 GLY 93 HA2 0.03 -0.03 0.32 -0.51 4.01 3.83 1fa5A1 GLY 93 HA3 0.07 0.05 0.62 -0.51 4.01 4.25 1fa5A1 GLY 94 H 0.15 0.40 -0.17 -0.55 8.43 8.27 1fa5A1 GLY 94 HA2 -0.07 0.19 0.80 -0.51 4.01 4.42 1fa5A1 GLY 94 HA3 0.14 -0.04 0.27 -0.51 4.01 3.87 1fa5A1 ASN 95 H 0.02 0.29 0.26 -0.55 8.53 8.55 1fa5A1 ASN 95 HA 0.03 0.22 0.87 -0.75 4.76 5.13 1fa5A1 ASN 95 HB2 0.02 -0.08 -0.01 -0.04 2.88 2.77 1fa5A1 ASN 95 HB3 0.02 0.03 -0.05 -0.04 2.79 2.75 1fa5A1 ASN 95 HD21 -0.03 0.06 -0.11 -0.04 7.03 6.91 1fa5A1 ASN 95 HD22 -0.02 -0.04 -0.04 -0.04 7.74 7.61 1fa5A1 VAL 96 H 0.04 0.23 0.10 -0.55 8.24 8.05 1fa5A1 VAL 96 HA 0.07 0.16 1.01 -0.75 4.13 4.61 1fa5A1 VAL 96 HB 0.04 0.00 0.14 -0.04 2.12 2.25 1fa5A1 VAL 96 HG13 0.05 -0.03 -0.17 -0.04 0.97 0.78 1fa5A1 VAL 96 HG23 0.04 0.01 -0.09 -0.04 0.95 0.87 1fa5A1 THR 97 H 0.09 0.47 0.19 -0.55 8.28 8.49 1fa5A1 THR 97 HA 0.03 0.16 0.76 -0.75 4.39 4.59 1fa5A1 THR 97 HB 0.01 0.00 -0.01 -0.04 4.32 4.28 1fa5A1 THR 97 HG23 0.03 -0.00 -0.22 -0.04 1.22 1.00 1fa5A1 ARG 98 H 0.10 0.36 -0.02 -0.55 8.46 8.35 1fa5A1 ARG 98 HA 0.05 0.12 0.63 -0.75 4.34 4.38 1fa5A1 ARG 98 HB2 0.11 0.04 -0.17 -0.04 1.90 1.83 1fa5A1 ARG 98 HB3 0.28 -0.24 0.16 -0.04 1.80 1.96 1fa5A1 ARG 98 HG2 0.07 0.06 0.02 -0.04 1.67 1.78 1fa5A1 ARG 98 HG3 0.05 -0.01 0.00 -0.04 1.67 1.67 1fa5A1 ARG 98 HD2 0.35 -0.11 -0.15 -0.04 3.22 3.27 1fa5A1 ARG 98 HD3 0.14 0.16 -0.18 -0.04 3.22 3.30 1fa5A1 GLU 99 H 0.04 0.13 0.03 -0.55 8.60 8.25 1fa5A1 GLU 99 HA 0.03 -0.03 0.40 -0.75 4.29 3.95 1fa5A1 GLU 99 HB2 0.02 0.04 0.01 -0.04 2.09 2.13 1fa5A1 GLU 99 HB3 0.02 0.01 0.08 -0.04 1.99 2.06 1fa5A1 GLU 99 HG2 0.03 -0.04 0.04 -0.04 2.34 2.32 1fa5A1 GLU 99 HG3 0.02 0.03 0.03 -0.04 2.34 2.37 1fa5A1 ALA 100 H 0.02 0.01 0.15 -0.55 8.40 8.03 1fa5A1 ALA 100 HA 0.01 0.37 0.49 -0.75 4.34 4.46 1fa5A1 ALA 100 HB3 0.00 -0.04 -0.11 -0.04 1.41 1.23 1fa5A1 GLY 101 H 0.01 0.43 0.35 -0.55 8.43 8.67 1fa5A1 GLY 101 HA2 0.01 -0.03 0.38 -0.51 4.01 3.85 1fa5A1 GLY 101 HA3 0.01 0.12 0.43 -0.51 4.01 4.06 1fa5A1 PRO 102 HA 0.01 0.11 -0.07 -0.51 4.44 3.97 1fa5A1 PRO 102 HB2 0.01 0.12 -0.10 -0.04 2.28 2.26 1fa5A1 PRO 102 HB3 0.01 0.02 0.02 -0.04 2.02 2.03 1fa5A1 PRO 102 HG2 0.01 0.01 0.07 -0.04 2.03 2.08 1fa5A1 PRO 102 HG3 0.00 0.02 0.10 -0.04 2.03 2.11 1fa5A1 PRO 102 HD2 0.01 0.11 0.18 -0.04 3.68 3.94 1fa5A1 PRO 102 HD3 0.00 0.07 0.20 -0.04 3.65 3.88 1fa5A1 VAL 103 H 0.01 0.38 0.05 -0.55 8.24 8.13 1fa5A1 VAL 103 HA 0.04 0.11 0.50 -0.75 4.13 4.02 1fa5A1 VAL 103 HB 0.02 0.01 0.05 -0.04 2.12 2.16 1fa5A1 VAL 103 HG13 0.01 0.01 -0.13 -0.04 0.97 0.83 1fa5A1 VAL 103 HG23 0.04 0.04 -0.03 -0.04 0.95 0.95 1fa5A1 LYS 104 H 0.03 0.10 0.09 -0.55 8.42 8.09 1fa5A1 LYS 104 HA 0.01 0.05 0.39 -0.75 4.32 4.02 1fa5A1 LYS 104 HB2 0.02 0.02 0.12 -0.04 1.87 1.99 1fa5A1 LYS 104 HB3 0.02 -0.00 0.07 -0.04 1.79 1.83 1fa5A1 LYS 104 HG2 0.01 0.01 -0.09 -0.04 1.46 1.34 1fa5A1 LYS 104 HG3 0.01 -0.01 0.06 -0.04 1.46 1.47 1fa5A1 LYS 104 HD2 0.01 0.02 0.01 -0.04 1.69 1.68 1fa5A1 LYS 104 HD3 0.01 -0.00 -0.01 -0.04 1.68 1.63 1fa5A1 LYS 104 HE2 0.00 -0.00 -0.02 -0.04 2.99 2.93 1fa5A1 LYS 104 HE3 0.00 -0.00 -0.00 -0.04 2.99 2.95 1fa5A1 GLY 105 H 0.01 0.13 0.19 -0.55 8.43 8.21 1fa5A1 GLY 105 HA2 0.01 -0.01 0.34 -0.51 4.01 3.84 1fa5A1 GLY 105 HA3 0.01 0.05 0.47 -0.51 4.01 4.03 1fa5A1 GLY 106 H 0.01 0.41 -0.07 -0.55 8.43 8.24 1fa5A1 GLY 106 HA2 0.01 0.11 0.59 -0.51 4.01 4.21 1fa5A1 GLY 106 HA3 0.01 -0.04 0.19 -0.51 4.01 3.66 1fa5A1 THR 107 H 0.00 -0.01 0.20 -0.55 8.28 7.92 1fa5A1 THR 107 HA 0.00 0.25 0.97 -0.75 4.39 4.87 1fa5A1 THR 107 HB 0.00 0.01 0.07 -0.04 4.32 4.36 1fa5A1 THR 107 HG23 0.00 0.01 -0.12 -0.04 1.22 1.07 1fa5A1 THR 108 H 0.00 -0.07 0.16 -0.55 8.28 7.82 1fa5A1 THR 108 HA -0.01 0.09 0.49 -0.75 4.39 4.21 1fa5A1 THR 108 HB -0.00 -0.04 0.07 -0.04 4.32 4.32 1fa5A1 THR 108 HG23 -0.01 0.05 -0.20 -0.04 1.22 1.02 1fa5A1 VAL 109 H -0.01 0.17 0.26 -0.55 8.24 8.11 1fa5A1 VAL 109 HA -0.00 0.14 0.20 -0.75 4.13 3.72 1fa5A1 VAL 109 HB -0.01 -0.04 0.20 -0.04 2.12 2.23 1fa5A1 VAL 109 HG13 -0.01 -0.03 -0.17 -0.04 0.97 0.72 1fa5A1 VAL 109 HG23 -0.00 0.04 0.03 -0.04 0.95 0.97 1fa5A1 ILE 110 H -0.00 0.72 0.27 -0.55 8.25 8.69 1fa5A1 ILE 110 HA -0.06 0.25 1.06 -0.75 4.18 4.68 1fa5A1 ILE 110 HB -0.12 0.00 0.11 -0.04 1.89 1.84 1fa5A1 ILE 110 HG12 0.02 0.02 -0.02 -0.04 1.49 1.47 1fa5A1 ILE 110 HG13 0.04 0.09 -0.16 -0.04 1.21 1.14 1fa5A1 ILE 110 HG23 -0.03 -0.02 -0.27 -0.04 0.93 0.57 1fa5A1 ILE 110 HD13 0.12 -0.03 -0.09 -0.04 0.88 0.84 1fa5A1 ALA 111 H -0.17 0.52 0.40 -0.55 8.40 8.61 1fa5A1 ALA 111 HA 0.05 0.30 0.51 -0.75 4.34 4.44 1fa5A1 ALA 111 HB3 -0.01 -0.02 -0.06 -0.04 1.41 1.28 1fa5A1 PHE 112 H 0.16 0.51 0.32 -0.55 8.34 8.78 1fa5A1 PHE 112 HA -0.02 0.31 1.12 -0.75 4.62 5.27 1fa5A1 PHE 112 HB2 -0.02 -0.04 0.00 -0.04 3.15 3.06 1fa5A1 PHE 112 HB3 -0.02 0.04 -0.05 -0.04 3.06 3.00 1fa5A1 PHE 112 HD2 -0.07 -0.00 -0.19 -0.04 7.28 6.98 1fa5A1 PHE 112 HE2 -0.32 -0.01 -0.14 -0.04 7.38 6.87 1fa5A1 PHE 112 HZ -0.19 -0.01 -0.09 -0.04 7.32 6.99 1fa5A1 VAL 113 H 0.13 0.64 0.39 -0.55 8.24 8.85 1fa5A1 VAL 113 HA 0.11 0.05 1.02 -0.75 4.13 4.55 1fa5A1 VAL 113 HB 0.12 0.11 0.16 -0.04 2.12 2.47 1fa5A1 VAL 113 HG13 0.06 -0.03 -0.27 -0.04 0.97 0.69 1fa5A1 VAL 113 HG23 0.13 0.01 -0.21 -0.04 0.95 0.84 1fa5A1 GLU 114 H 0.07 0.48 0.33 -0.55 8.60 8.94 1fa5A1 GLU 114 HA 0.09 0.36 1.03 -0.75 4.29 5.01 1fa5A1 GLU 114 HB2 0.02 -0.09 0.10 -0.04 2.09 2.08 1fa5A1 GLU 114 HB3 -0.02 0.10 -0.07 -0.04 1.99 1.95 1fa5A1 GLU 114 HG2 0.06 0.15 -0.26 -0.04 2.34 2.25 1fa5A1 GLU 114 HG3 0.06 -0.08 -0.33 -0.04 2.34 1.96 1fa5A1 ASP 115 H 0.02 0.54 0.15 -0.55 8.40 8.57 1fa5A1 ASP 115 HA -1.09 0.19 0.56 -0.75 4.63 3.53 1fa5A1 ASP 115 HB2 -0.64 0.05 0.13 -0.04 2.71 2.20 1fa5A1 ASP 115 HB3 -0.03 0.07 0.03 -0.04 2.70 2.72 1fa5A1 PRO 116 HA -0.19 0.28 0.38 -0.51 4.44 4.40 1fa5A1 PRO 116 HB2 -0.07 -0.08 -0.08 -0.04 2.28 2.02 1fa5A1 PRO 116 HB3 -0.10 0.10 0.09 -0.04 2.02 2.07 1fa5A1 PRO 116 HG2 -0.10 -0.04 -0.04 -0.04 2.03 1.82 1fa5A1 PRO 116 HG3 -0.23 0.16 0.05 -0.04 2.03 1.96 1fa5A1 PRO 116 HD2 -0.58 0.02 0.19 -0.04 3.68 3.27 1fa5A1 PRO 116 HD3 -2.06 0.21 0.15 -0.04 3.65 1.91 1fa5A1 ASP 117 H -0.04 0.02 -0.30 -0.55 8.40 7.52 1fa5A1 ASP 117 HA -0.05 0.25 0.84 -0.75 4.63 4.92 1fa5A1 ASP 117 HB2 -0.02 -0.02 0.05 -0.04 2.71 2.68 1fa5A1 ASP 117 HB3 -0.10 0.07 0.17 -0.04 2.70 2.80 1fa5A1 GLY 118 H -0.08 0.50 -0.36 -0.55 8.43 7.94 1fa5A1 GLY 118 HA2 -0.04 0.08 0.23 -0.51 4.01 3.77 1fa5A1 GLY 118 HA3 -0.08 0.14 0.58 -0.51 4.01 4.14 1fa5A1 TYR 119 H 0.02 -0.10 -0.23 -0.55 8.29 7.43 1fa5A1 TYR 119 HA 0.15 0.15 0.46 -0.75 4.56 4.57 1fa5A1 TYR 119 HB2 0.13 -0.14 0.02 -0.04 3.06 3.03 1fa5A1 TYR 119 HB3 0.23 0.12 -0.08 -0.04 2.98 3.22 1fa5A1 TYR 119 HD2 0.14 -0.03 -0.05 -0.04 7.15 7.18 1fa5A1 TYR 119 HE2 -0.12 0.06 -0.06 -0.04 6.85 6.70 1fa5A1 LYS 120 H 0.34 0.20 0.23 -0.55 8.42 8.63 1fa5A1 LYS 120 HA 0.19 0.24 0.73 -0.75 4.32 4.73 1fa5A1 LYS 120 HB2 0.16 0.05 0.15 -0.04 1.87 2.19 1fa5A1 LYS 120 HB3 0.23 0.17 0.27 -0.04 1.79 2.41 1fa5A1 LYS 120 HG2 0.32 -0.09 -0.29 -0.04 1.46 1.36 1fa5A1 LYS 120 HG3 0.25 0.01 0.02 -0.04 1.46 1.70 1fa5A1 LYS 120 HD2 0.22 0.01 -0.13 -0.04 1.69 1.74 1fa5A1 LYS 120 HD3 -0.02 -0.06 -0.10 -0.04 1.68 1.46 1fa5A1 LYS 120 HE2 -0.01 -0.03 -0.03 -0.04 2.99 2.88 1fa5A1 LYS 120 HE3 0.07 0.09 0.03 -0.04 2.99 3.13 1fa5A1 ILE 121 H 0.18 0.70 0.36 -0.55 8.25 8.94 1fa5A1 ILE 121 HA 0.16 0.20 1.06 -0.75 4.18 4.85 1fa5A1 ILE 121 HB 0.15 -0.07 -0.06 -0.04 1.89 1.87 1fa5A1 ILE 121 HG12 0.26 0.02 -0.09 -0.04 1.49 1.64 1fa5A1 ILE 121 HG13 0.25 -0.00 -0.72 -0.04 1.21 0.69 1fa5A1 ILE 121 HG23 0.11 0.01 -0.24 -0.04 0.93 0.76 1fa5A1 ILE 121 HD13 0.26 -0.02 -0.18 -0.04 0.88 0.90 1fa5A1 GLU 122 H -0.05 0.64 0.29 -0.55 8.60 8.94 1fa5A1 GLU 122 HA -0.87 0.22 1.02 -0.75 4.29 3.90 1fa5A1 GLU 122 HB2 -0.93 -0.00 -0.05 -0.04 2.09 1.07 1fa5A1 GLU 122 HB3 -0.31 -0.08 0.05 -0.04 1.99 1.61 1fa5A1 GLU 122 HG2 -0.42 -0.01 -0.27 -0.04 2.34 1.60 1fa5A1 GLU 122 HG3 -1.26 0.06 -0.02 -0.04 2.34 1.08 1fa5A1 LEU 123 H -0.35 0.86 0.37 -0.55 8.37 8.70 1fa5A1 LEU 123 HA -0.08 0.31 1.02 -0.75 4.35 4.84 1fa5A1 LEU 123 HB2 -0.08 -0.08 0.04 -0.04 1.64 1.48 1fa5A1 LEU 123 HB3 -0.05 -0.05 -0.11 -0.04 1.64 1.39 1fa5A1 LEU 123 HG -0.06 0.02 -0.35 -0.04 1.64 1.21 1fa5A1 LEU 123 HD13 -0.01 -0.01 -0.20 -0.04 0.93 0.67 1fa5A1 LEU 123 HD23 0.01 0.03 -0.19 -0.04 0.89 0.70 1fa5A1 ILE 124 H -0.07 0.74 0.28 -0.55 8.25 8.65 1fa5A1 ILE 124 HA -0.07 0.24 1.08 -0.75 4.18 4.67 1fa5A1 ILE 124 HB -0.04 -0.04 0.05 -0.04 1.89 1.82 1fa5A1 ILE 124 HG12 -0.12 0.06 -0.34 -0.04 1.49 1.06 1fa5A1 ILE 124 HG13 -0.10 0.02 -0.32 -0.04 1.21 0.77 1fa5A1 ILE 124 HG23 -0.03 0.00 -0.21 -0.04 0.93 0.65 1fa5A1 ILE 124 HD13 -0.03 0.00 -0.13 -0.04 0.88 0.68 1fa5A1 GLU 125 H -0.04 0.72 0.23 -0.55 8.60 8.96 1fa5A1 GLU 125 HA -0.04 0.30 0.69 -0.75 4.29 4.49 1fa5A1 GLU 125 HB2 -0.03 -0.08 0.11 -0.04 2.09 2.05 1fa5A1 GLU 125 HB3 -0.02 -0.04 0.35 -0.04 1.99 2.23 1fa5A1 GLU 125 HG2 -0.02 0.06 0.00 -0.04 2.34 2.34 1fa5A1 GLU 125 HG3 -0.03 0.10 -0.17 -0.04 2.34 2.21 1fa5A1 GLU 126 H -0.04 0.34 0.17 -0.55 8.60 8.52 1fa5A1 GLU 126 HA -0.02 0.04 0.13 -0.75 4.29 3.69 1fa5A1 GLU 126 HB2 -0.04 0.02 0.10 -0.04 2.09 2.13 1fa5A1 GLU 126 HB3 -0.02 0.03 0.08 -0.04 1.99 2.03 1fa5A1 GLU 126 HG2 -0.02 0.00 0.02 -0.04 2.34 2.30 1fa5A1 GLU 126 HG3 -0.03 0.02 0.06 -0.04 2.34 2.36 1fa5A1 GLY 134 HA2 -0.00 -0.01 0.20 -0.51 4.01 3.69 1fa5A1 GLY 134 HA3 -0.00 -0.01 0.13 -0.51 4.01 3.62 1fa5A1 ASN 135 H -0.00 0.17 0.02 -0.55 8.53 8.17 1fa5A1 ASN 135 HA -0.00 0.24 0.78 -0.75 4.76 5.03 1fa5A1 ASN 135 HB2 -0.00 -0.00 0.05 -0.04 2.88 2.89 1fa5A1 ASN 135 HB3 -0.00 0.01 -0.05 -0.04 2.79 2.71 1fa5A1 ASN 135 HD21 -0.01 0.00 -0.07 -0.04 7.03 6.92 1fa5A1 ASN 135 HD22 -0.00 -0.01 -0.01 -0.04 7.74 7.67