============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. HIS 10 0.900 16.329 2.021 0.660 -99.200 -91.000 TYR 18 0.840 1.207 -8.859 -6.471 -99.200 -91.000 TRP 26 1.040 3.055 -4.265 1.188 -99.200 -91.000 TRP6 26 1.020 2.492 -6.136 2.532 -99.200 -91.000 PHE 31 1.000 6.899 -0.201 14.486 -99.200 -91.000 HIS 32 0.900 1.761 -0.468 13.955 -99.200 -91.000 TYR 36 0.840 9.823 -1.643 9.936 -99.200 -91.000 TYR 50 0.840 7.667 -20.137 11.132 -99.200 -91.000 PHE 53 1.000 6.583 -9.351 3.660 -99.200 -91.000 PHE 59 1.000 -5.254 -22.158 6.045 -99.200 -91.000 TRP 60 1.040 -0.850 -18.502 4.031 -99.200 -91.000 TRP6 60 1.020 -1.699 -18.130 1.855 -99.200 -91.000 PHE 66 1.000 -0.369 -28.262 9.900 -99.200 -91.000 TYR 103 0.840 -1.427 -13.865 6.557 -99.200 -91.000 TRP 104 1.040 0.590 -9.287 6.289 -99.200 -91.000 TRP6 104 1.020 0.212 -10.092 4.086 -99.200 -91.000 TYR 107 0.840 -4.389 -2.022 4.404 -99.200 -91.000 TRP 118 1.040 3.467 4.392 8.277 -99.200 -91.000 TRP6 118 1.020 4.646 3.243 9.990 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nf5A1 THR 1 HA 0.03 -0.03 0.17 -0.75 4.39 3.81 1nf5A1 THR 1 HB 0.02 -0.06 -0.07 -0.04 4.32 4.18 1nf5A1 THR 1 HG23 0.02 0.03 -0.15 -0.04 1.22 1.07 1nf5A1 GLU 2 H 0.04 0.12 0.07 -0.55 8.60 8.28 1nf5A1 GLU 2 HA 0.07 0.15 0.67 -0.75 4.29 4.43 1nf5A1 GLU 2 HB2 0.05 -0.08 0.19 -0.04 2.09 2.21 1nf5A1 GLU 2 HB3 0.08 0.14 0.03 -0.04 1.99 2.20 1nf5A1 GLU 2 HG2 0.04 0.02 -0.05 -0.04 2.34 2.30 1nf5A1 GLU 2 HG3 0.03 -0.07 0.02 -0.04 2.34 2.29 1nf5A1 LEU 3 H 0.09 0.86 0.31 -0.55 8.37 9.08 1nf5A1 LEU 3 HA 0.01 0.08 0.65 -0.75 4.35 4.34 1nf5A1 LEU 3 HB2 -0.07 0.04 0.08 -0.04 1.64 1.64 1nf5A1 LEU 3 HB3 -0.07 -0.20 0.15 -0.04 1.64 1.47 1nf5A1 LEU 3 HG 0.02 0.19 -0.01 -0.04 1.64 1.79 1nf5A1 LEU 3 HD13 -0.03 -0.02 -0.05 -0.04 0.93 0.78 1nf5A1 LEU 3 HD23 0.00 -0.01 -0.10 -0.04 0.89 0.73 1nf5A1 THR 4 H -0.06 0.02 0.21 -0.55 8.28 7.90 1nf5A1 THR 4 HA 0.06 0.30 0.75 -0.75 4.39 4.75 1nf5A1 THR 4 HB -0.01 0.02 0.17 -0.04 4.32 4.46 1nf5A1 THR 4 HG23 0.01 0.05 0.04 -0.04 1.22 1.28 1nf5A1 LYS 5 H 0.03 0.24 0.16 -0.55 8.42 8.29 1nf5A1 LYS 5 HA -0.67 0.12 0.37 -0.75 4.32 3.39 1nf5A1 LYS 5 HB2 0.29 0.09 0.12 -0.04 1.87 2.33 1nf5A1 LYS 5 HB3 0.03 -0.06 0.12 -0.04 1.79 1.84 1nf5A1 LYS 5 HG2 0.05 -0.07 -0.32 -0.04 1.46 1.08 1nf5A1 LYS 5 HG3 0.28 0.00 0.02 -0.04 1.46 1.71 1nf5A1 LYS 5 HD2 0.29 0.14 -0.11 -0.04 1.69 1.97 1nf5A1 LYS 5 HD3 0.22 0.00 -0.02 -0.04 1.68 1.84 1nf5A1 LYS 5 HE2 0.01 -0.14 -0.02 -0.04 2.99 2.80 1nf5A1 LYS 5 HE3 0.02 -0.07 -0.22 -0.04 2.99 2.68 1nf5A1 CYS 6 H -0.11 0.08 -0.15 -0.55 8.50 7.77 1nf5A1 CYS 6 HA -0.28 0.12 0.54 -0.75 4.58 4.20 1nf5A1 CYS 6 HB2 -0.12 -0.03 0.08 -0.04 2.97 2.86 1nf5A1 CYS 6 HB3 -0.33 0.11 -0.05 -0.04 2.97 2.66 1nf5A1 LYS 7 H -0.16 0.03 -0.20 -0.55 8.42 7.54 1nf5A1 LYS 7 HA -0.05 0.09 0.43 -0.75 4.32 4.04 1nf5A1 LYS 7 HB2 -0.11 0.01 0.22 -0.04 1.87 1.95 1nf5A1 LYS 7 HB3 -0.05 0.07 0.02 -0.04 1.79 1.79 1nf5A1 LYS 7 HG2 -0.01 0.08 0.07 -0.04 1.46 1.57 1nf5A1 LYS 7 HG3 -0.04 -0.05 0.12 -0.04 1.46 1.45 1nf5A1 LYS 7 HD2 -0.03 -0.53 0.30 -0.04 1.69 1.39 1nf5A1 LYS 7 HD3 -0.01 0.11 0.06 -0.04 1.68 1.80 1nf5A1 LYS 7 HE2 0.01 0.05 0.04 -0.04 2.99 3.04 1nf5A1 LYS 7 HE3 -0.00 -0.02 0.06 -0.04 2.99 2.99 1nf5A1 VAL 8 H -0.26 0.57 -0.11 -0.55 8.24 7.89 1nf5A1 VAL 8 HA -0.14 0.00 0.33 -0.75 4.13 3.57 1nf5A1 VAL 8 HB -0.52 0.12 0.11 -0.04 2.12 1.79 1nf5A1 VAL 8 HG13 -0.16 -0.01 -0.23 -0.04 0.97 0.53 1nf5A1 VAL 8 HG23 -0.38 -0.00 -0.06 -0.04 0.95 0.47 1nf5A1 SER 9 H -0.20 0.69 -0.06 -0.55 8.46 8.35 1nf5A1 SER 9 HA -0.03 -0.02 0.33 -0.75 4.49 4.01 1nf5A1 SER 9 HB2 -0.19 0.02 0.15 -0.04 3.95 3.88 1nf5A1 SER 9 HB3 -0.01 -0.07 0.04 -0.04 3.93 3.85 1nf5A1 HIS 10 H -0.20 0.61 -0.15 -0.55 8.41 8.12 1nf5A1 HIS 10 HA -0.01 0.01 0.51 -0.75 4.63 4.38 1nf5A1 HIS 10 HB2 -0.03 0.08 0.20 -0.04 3.26 3.47 1nf5A1 HIS 10 HB3 -0.02 -0.06 0.04 -0.04 3.20 3.12 1nf5A1 HIS 10 HD2 -0.00 -0.07 -0.03 -0.04 6.97 6.83 1nf5A1 HIS 10 HE1 -0.01 -0.02 -0.13 -0.04 7.75 7.54 1nf5A1 ALA 11 H 0.02 0.67 -0.05 -0.55 8.40 8.49 1nf5A1 ALA 11 HA 0.02 0.00 0.43 -0.75 4.34 4.04 1nf5A1 ALA 11 HB3 -0.01 -0.02 0.11 -0.04 1.41 1.45 1nf5A1 ILE 12 H -0.03 0.51 -0.28 -0.55 8.25 7.91 1nf5A1 ILE 12 HA -0.06 0.17 0.96 -0.75 4.18 4.49 1nf5A1 ILE 12 HB -0.16 -0.09 0.13 -0.04 1.89 1.72 1nf5A1 ILE 12 HG12 -0.06 0.37 -0.04 -0.04 1.49 1.71 1nf5A1 ILE 12 HG13 -0.05 -0.02 -0.24 -0.04 1.21 0.86 1nf5A1 ILE 12 HG23 -0.03 0.01 -0.11 -0.04 0.93 0.76 1nf5A1 ILE 12 HD13 -0.15 -0.03 -0.15 -0.04 0.88 0.52 1nf5A1 LYS 13 H 0.00 0.46 -0.29 -0.55 8.42 8.04 1nf5A1 LYS 13 HA 0.02 -0.01 0.40 -0.75 4.32 3.99 1nf5A1 LYS 13 HB2 0.04 0.15 0.22 -0.04 1.87 2.24 1nf5A1 LYS 13 HB3 0.01 -0.00 0.10 -0.04 1.79 1.85 1nf5A1 LYS 13 HG2 0.01 -0.01 -0.07 -0.04 1.46 1.35 1nf5A1 LYS 13 HG3 0.03 -0.06 0.06 -0.04 1.46 1.45 1nf5A1 LYS 13 HD2 0.03 -0.03 0.02 -0.04 1.69 1.66 1nf5A1 LYS 13 HD3 0.06 -0.02 0.05 -0.04 1.68 1.73 1nf5A1 LYS 13 HE2 0.04 0.13 0.11 -0.04 2.99 3.23 1nf5A1 LYS 13 HE3 0.00 -0.03 0.03 -0.04 2.99 2.96 1nf5A1 ASP 14 H -0.04 0.12 -0.36 -0.55 8.40 7.58 1nf5A1 ASP 14 HA -0.02 0.07 0.37 -0.75 4.63 4.30 1nf5A1 ASP 14 HB2 -0.04 -0.01 0.07 -0.04 2.71 2.68 1nf5A1 ASP 14 HB3 -0.08 -0.01 0.00 -0.04 2.70 2.57 1nf5A1 ILE 15 H -0.10 0.55 -0.27 -0.55 8.25 7.88 1nf5A1 ILE 15 HA -0.11 0.09 0.53 -0.75 4.18 3.93 1nf5A1 ILE 15 HB -0.32 -0.07 0.06 -0.04 1.89 1.52 1nf5A1 ILE 15 HG12 -0.12 -0.00 -0.00 -0.04 1.49 1.32 1nf5A1 ILE 15 HG13 -0.23 0.00 0.07 -0.04 1.21 1.00 1nf5A1 ILE 15 HG23 -0.38 0.11 -0.15 -0.04 0.93 0.46 1nf5A1 ILE 15 HD13 -0.79 -0.01 -0.07 -0.04 0.88 -0.03 1nf5A1 ASP 16 H 0.02 0.43 -0.26 -0.55 8.40 8.05 1nf5A1 ASP 16 HA 0.17 -0.05 0.37 -0.75 4.63 4.37 1nf5A1 ASP 16 HB2 0.08 -0.05 0.17 -0.04 2.71 2.86 1nf5A1 ASP 16 HB3 0.06 0.23 0.19 -0.04 2.70 3.15 1nf5A1 GLY 17 H 0.15 0.41 0.26 -0.55 8.43 8.71 1nf5A1 GLY 17 HA2 0.08 -0.09 0.14 -0.51 4.01 3.63 1nf5A1 GLY 17 HA3 0.08 0.09 0.49 -0.51 4.01 4.16 1nf5A1 TYR 18 H 0.24 0.61 -0.45 -0.55 8.29 8.13 1nf5A1 TYR 18 HA 0.03 -0.01 0.42 -0.75 4.56 4.25 1nf5A1 TYR 18 HB2 0.01 0.09 0.07 -0.04 3.06 3.20 1nf5A1 TYR 18 HB3 0.07 0.03 0.15 -0.04 2.98 3.18 1nf5A1 TYR 18 HD2 0.03 0.00 -0.09 -0.04 7.15 7.06 1nf5A1 TYR 18 HE2 0.01 0.05 -0.00 -0.04 6.85 6.87 1nf5A1 GLN 19 H -0.45 0.16 0.22 -0.55 8.47 7.85 1nf5A1 GLN 19 HA -0.23 0.03 0.34 -0.75 4.36 3.75 1nf5A1 GLN 19 HB2 -0.17 -0.06 -0.46 -0.04 2.15 1.41 1nf5A1 GLN 19 HB3 0.02 0.03 0.11 -0.04 2.02 2.13 1nf5A1 GLN 19 HG2 0.02 0.06 -0.22 -0.04 2.40 2.22 1nf5A1 GLN 19 HG3 -0.03 -0.03 0.08 -0.04 2.39 2.37 1nf5A1 GLN 19 HE21 -0.08 -0.01 0.03 -0.04 6.97 6.86 1nf5A1 GLN 19 HE22 -0.05 -0.02 0.04 -0.04 7.69 7.62 1nf5A1 GLY 20 H -0.03 0.46 -0.52 -0.55 8.43 7.80 1nf5A1 GLY 20 HA2 0.00 0.01 0.21 -0.51 4.01 3.72 1nf5A1 GLY 20 HA3 -0.02 0.06 0.36 -0.51 4.01 3.91 1nf5A1 ILE 21 H 0.07 0.52 -0.46 -0.55 8.25 7.83 1nf5A1 ILE 21 HA -0.08 0.12 0.83 -0.75 4.18 4.29 1nf5A1 ILE 21 HB 0.15 0.07 0.04 -0.04 1.89 2.12 1nf5A1 ILE 21 HG12 -0.05 0.17 -0.18 -0.04 1.49 1.39 1nf5A1 ILE 21 HG13 -0.32 -0.06 -0.05 -0.04 1.21 0.74 1nf5A1 ILE 21 HG23 -0.84 0.01 -0.11 -0.04 0.93 -0.04 1nf5A1 ILE 21 HD13 -0.32 0.01 -0.17 -0.04 0.88 0.37 1nf5A1 SER 22 H 0.00 0.16 0.13 -0.55 8.46 8.21 1nf5A1 SER 22 HA 0.11 0.09 0.58 -0.75 4.49 4.51 1nf5A1 SER 22 HB2 0.07 0.01 0.15 -0.04 3.95 4.14 1nf5A1 SER 22 HB3 0.05 0.17 0.09 -0.04 3.93 4.20 1nf5A1 LEU 23 H 0.12 0.21 0.18 -0.55 8.37 8.34 1nf5A1 LEU 23 HA 0.25 0.15 0.40 -0.75 4.35 4.39 1nf5A1 LEU 23 HB2 0.11 0.02 0.18 -0.04 1.64 1.90 1nf5A1 LEU 23 HB3 0.10 0.03 0.02 -0.04 1.64 1.75 1nf5A1 LEU 23 HG 0.07 0.09 0.03 -0.04 1.64 1.79 1nf5A1 LEU 23 HD13 0.08 -0.02 0.04 -0.04 0.93 1.00 1nf5A1 LEU 23 HD23 0.07 0.01 -0.10 -0.04 0.89 0.83 1nf5A1 LEU 24 H 0.11 0.04 -0.18 -0.55 8.37 7.79 1nf5A1 LEU 24 HA 0.19 0.22 0.31 -0.75 4.35 4.31 1nf5A1 LEU 24 HB2 0.11 -0.07 -0.03 -0.04 1.64 1.61 1nf5A1 LEU 24 HB3 0.21 0.16 -0.10 -0.04 1.64 1.86 1nf5A1 LEU 24 HG 0.10 -0.07 -0.02 -0.04 1.64 1.61 1nf5A1 LEU 24 HD13 0.11 0.04 -0.19 -0.04 0.93 0.84 1nf5A1 LEU 24 HD23 0.14 0.01 -0.26 -0.04 0.89 0.74 1nf5A1 GLU 25 H 0.03 0.01 -0.31 -0.55 8.60 7.78 1nf5A1 GLU 25 HA -0.11 0.15 0.41 -0.75 4.29 3.98 1nf5A1 GLU 25 HB2 -0.15 0.05 0.09 -0.04 2.09 2.04 1nf5A1 GLU 25 HB3 -0.06 0.07 0.02 -0.04 1.99 1.97 1nf5A1 GLU 25 HG2 0.06 0.20 0.04 -0.04 2.34 2.60 1nf5A1 GLU 25 HG3 0.03 -0.16 0.03 -0.04 2.34 2.20 1nf5A1 TRP 26 H 0.05 0.37 -0.29 -0.55 7.97 7.55 1nf5A1 TRP 26 HA -0.18 0.03 0.36 -0.75 4.62 4.07 1nf5A1 TRP 26 HB2 -0.06 0.03 0.08 -0.04 3.23 3.24 1nf5A1 TRP 26 HB3 -0.11 -0.02 -0.13 -0.04 3.23 2.94 1nf5A1 TRP 26 HD1 -0.05 0.03 -0.33 -0.04 7.22 6.84 1nf5A1 TRP 26 HE1 -0.09 0.11 -0.09 -0.04 10.20 10.09 1nf5A1 TRP 26 HE3 -0.34 -0.08 -0.02 -0.04 7.59 7.11 1nf5A1 TRP 26 HZ2 -0.41 0.04 -0.08 -0.04 7.44 6.95 1nf5A1 TRP 26 HZ3 -1.22 0.02 -0.07 -0.04 7.13 5.83 1nf5A1 TRP 26 HH2 -2.81 0.02 -0.05 -0.04 7.19 4.30 1nf5A1 ALA 27 H 0.12 0.66 -0.09 -0.55 8.40 8.54 1nf5A1 ALA 27 HA 0.16 -0.04 0.37 -0.75 4.34 4.07 1nf5A1 ALA 27 HB3 0.23 0.01 0.12 -0.04 1.41 1.74 1nf5A1 CYS 28 H -0.52 0.46 -0.37 -0.55 8.50 7.52 1nf5A1 CYS 28 HA -2.94 0.01 0.41 -0.75 4.58 1.31 1nf5A1 CYS 28 HB2 -1.96 0.01 0.12 -0.04 2.97 1.11 1nf5A1 CYS 28 HB3 -0.60 0.15 0.19 -0.04 2.97 2.67 1nf5A1 VAL 29 H -0.29 0.73 0.01 -0.55 8.24 8.13 1nf5A1 VAL 29 HA -0.05 -0.02 0.24 -0.75 4.13 3.55 1nf5A1 VAL 29 HB -0.25 0.02 0.14 -0.04 2.12 1.99 1nf5A1 VAL 29 HG13 -0.15 -0.03 -0.15 -0.04 0.97 0.61 1nf5A1 VAL 29 HG23 -0.23 0.07 -0.02 -0.04 0.95 0.73 1nf5A1 LEU 30 H 0.02 0.88 -0.09 -0.55 8.37 8.63 1nf5A1 LEU 30 HA -0.01 0.07 0.37 -0.75 4.35 4.03 1nf5A1 LEU 30 HB2 0.23 0.07 0.03 -0.04 1.64 1.93 1nf5A1 LEU 30 HB3 0.05 -0.09 -0.02 -0.04 1.64 1.54 1nf5A1 LEU 30 HG 0.17 0.16 0.00 -0.04 1.64 1.93 1nf5A1 LEU 30 HD13 -0.45 -0.03 -0.16 -0.04 0.93 0.25 1nf5A1 LEU 30 HD23 -0.39 0.01 -0.16 -0.04 0.89 0.31 1nf5A1 PHE 31 H -0.13 0.55 -0.29 -0.55 8.34 7.92 1nf5A1 PHE 31 HA -0.99 -0.10 0.36 -0.75 4.62 3.14 1nf5A1 PHE 31 HB2 -0.54 0.01 0.11 -0.04 3.15 2.69 1nf5A1 PHE 31 HB3 -0.57 0.19 0.17 -0.04 3.06 2.80 1nf5A1 PHE 31 HD2 -0.87 0.02 -0.10 -0.04 7.28 6.29 1nf5A1 PHE 31 HE2 -0.10 0.01 -0.03 -0.04 7.38 7.22 1nf5A1 PHE 31 HZ -0.05 -0.01 -0.02 -0.04 7.32 7.20 1nf5A1 HIS 32 H -0.17 0.47 -0.11 -0.55 8.41 8.05 1nf5A1 HIS 32 HA -0.28 0.07 0.46 -0.75 4.63 4.13 1nf5A1 HIS 32 HB2 -0.03 0.04 0.02 -0.04 3.26 3.26 1nf5A1 HIS 32 HB3 -0.01 -0.04 0.04 -0.04 3.20 3.14 1nf5A1 HIS 32 HD2 -0.05 0.09 -0.12 -0.04 6.97 6.84 1nf5A1 HIS 32 HE1 0.30 -0.03 -0.02 -0.04 7.75 7.96 1nf5A1 THR 33 H -0.06 0.33 -0.32 -0.55 8.28 7.69 1nf5A1 THR 33 HA 0.06 0.04 0.56 -0.75 4.39 4.29 1nf5A1 THR 33 HB 0.08 0.04 0.13 -0.04 4.32 4.52 1nf5A1 THR 33 HG23 0.27 -0.01 -0.27 -0.04 1.22 1.17 1nf5A1 SER 34 H -0.14 0.42 0.08 -0.55 8.46 8.27 1nf5A1 SER 34 HA -0.06 0.21 0.84 -0.75 4.49 4.73 1nf5A1 SER 34 HB2 0.00 -0.02 0.06 -0.04 3.95 3.95 1nf5A1 SER 34 HB3 0.03 0.15 -0.21 -0.04 3.93 3.86 1nf5A1 GLY 35 H -0.44 0.46 0.13 -0.55 8.43 8.03 1nf5A1 GLY 35 HA2 -0.88 0.14 0.43 -0.51 4.01 3.18 1nf5A1 GLY 35 HA3 -0.30 0.03 0.45 -0.51 4.01 3.68 1nf5A1 TYR 36 H -0.12 0.19 -0.31 -0.55 8.29 7.50 1nf5A1 TYR 36 HA -0.05 -0.01 0.14 -0.75 4.56 3.88 1nf5A1 TYR 36 HB2 0.05 0.37 0.06 -0.04 3.06 3.51 1nf5A1 TYR 36 HB3 0.02 -0.19 0.10 -0.04 2.98 2.87 1nf5A1 TYR 36 HD2 0.07 0.08 -0.17 -0.04 7.15 7.09 1nf5A1 TYR 36 HE2 0.12 -0.02 -0.03 -0.04 6.85 6.89 1nf5A1 ASP 37 H 0.02 0.39 -0.48 -0.55 8.40 7.78 1nf5A1 ASP 37 HA 0.05 0.24 0.76 -0.75 4.63 4.93 1nf5A1 ASP 37 HB2 0.01 0.09 -0.01 -0.04 2.71 2.76 1nf5A1 ASP 37 HB3 0.00 0.09 0.16 -0.04 2.70 2.91 1nf5A1 THR 38 H 0.04 0.80 0.26 -0.55 8.28 8.83 1nf5A1 THR 38 HA 0.05 -0.16 0.34 -0.75 4.39 3.87 1nf5A1 THR 38 HB 0.05 0.16 -0.00 -0.04 4.32 4.49 1nf5A1 THR 38 HG23 0.03 -0.00 0.02 -0.04 1.22 1.22 1nf5A1 GLN 39 H 0.04 0.06 -0.63 -0.55 8.47 7.40 1nf5A1 GLN 39 HA 0.07 0.20 0.92 -0.75 4.36 4.80 1nf5A1 GLN 39 HB2 0.03 -0.01 -0.05 -0.04 2.15 2.08 1nf5A1 GLN 39 HB3 0.04 -0.06 0.12 -0.04 2.02 2.08 1nf5A1 GLN 39 HG2 0.05 0.07 0.07 -0.04 2.40 2.54 1nf5A1 GLN 39 HG3 0.04 0.01 -0.30 -0.04 2.39 2.10 1nf5A1 GLN 39 HE21 0.03 -0.06 0.01 -0.04 6.97 6.90 1nf5A1 GLN 39 HE22 0.03 -0.01 0.03 -0.04 7.69 7.71 1nf5A1 ALA 40 H 0.04 0.46 -0.22 -0.55 8.40 8.13 1nf5A1 ALA 40 HA 0.00 -0.00 0.41 -0.75 4.34 3.99 1nf5A1 ALA 40 HB3 0.01 0.05 0.04 -0.04 1.41 1.47 1nf5A1 VAL 41 H -0.03 0.20 0.20 -0.55 8.24 8.07 1nf5A1 VAL 41 HA -0.18 0.25 0.97 -0.75 4.13 4.42 1nf5A1 VAL 41 HB -0.06 -0.03 0.16 -0.04 2.12 2.15 1nf5A1 VAL 41 HG13 -0.20 -0.03 -0.18 -0.04 0.97 0.51 1nf5A1 VAL 41 HG23 -0.04 0.06 -0.13 -0.04 0.95 0.80 1nf5A1 VAL 42 H -0.15 0.61 0.28 -0.55 8.24 8.43 1nf5A1 VAL 42 HA -0.06 0.20 1.14 -0.75 4.13 4.66 1nf5A1 VAL 42 HB -0.04 -0.03 0.01 -0.04 2.12 2.02 1nf5A1 VAL 42 HG13 -0.03 0.03 -0.05 -0.04 0.97 0.88 1nf5A1 VAL 42 HG23 -0.03 0.01 -0.20 -0.04 0.95 0.69 1nf5A1 ASN 43 H -0.05 0.17 0.20 -0.55 8.53 8.31 1nf5A1 ASN 43 HA -0.05 0.26 0.93 -0.75 4.76 5.15 1nf5A1 ASN 43 HB2 -0.04 0.01 0.05 -0.04 2.88 2.86 1nf5A1 ASN 43 HB3 -0.03 -0.01 0.08 -0.04 2.79 2.79 1nf5A1 ASN 43 HD21 -0.03 -0.10 -0.12 -0.04 7.03 6.73 1nf5A1 ASN 43 HD22 -0.04 0.03 -0.07 -0.04 7.74 7.62 1nf5A1 ASP 44 H -0.04 0.65 0.06 -0.55 8.40 8.53 1nf5A1 ASP 44 HA -0.03 0.10 0.63 -0.75 4.63 4.58 1nf5A1 ASP 44 HB2 -0.03 0.06 -0.32 -0.04 2.71 2.38 1nf5A1 ASP 44 HB3 -0.03 -0.07 0.01 -0.04 2.70 2.57 1nf5A1 ASN 45 H -0.03 0.17 0.04 -0.55 8.53 8.16 1nf5A1 ASN 45 HA -0.03 0.01 0.39 -0.75 4.76 4.38 1nf5A1 ASN 45 HB2 -0.04 0.04 0.12 -0.04 2.88 2.96 1nf5A1 ASN 45 HB3 -0.03 0.02 0.09 -0.04 2.79 2.83 1nf5A1 ASN 45 HD21 -0.03 0.01 -0.03 -0.04 7.03 6.94 1nf5A1 ASN 45 HD22 -0.03 0.01 0.01 -0.04 7.74 7.69 1nf5A1 GLY 46 H -0.04 0.06 -0.00 -0.55 8.43 7.90 1nf5A1 GLY 46 HA2 -0.07 -0.04 0.39 -0.51 4.01 3.78 1nf5A1 GLY 46 HA3 -0.09 0.11 0.35 -0.51 4.01 3.88 1nf5A1 SER 47 H -0.05 0.73 -0.44 -0.55 8.46 8.15 1nf5A1 SER 47 HA -0.05 0.17 0.92 -0.75 4.49 4.78 1nf5A1 SER 47 HB2 -0.03 0.17 0.07 -0.04 3.95 4.12 1nf5A1 SER 47 HB3 0.01 -0.21 0.07 -0.04 3.93 3.77 1nf5A1 THR 48 H 0.09 0.08 0.17 -0.55 8.28 8.07 1nf5A1 THR 48 HA -0.06 0.41 1.12 -0.75 4.39 5.11 1nf5A1 THR 48 HB 0.11 -0.12 0.02 -0.04 4.32 4.29 1nf5A1 THR 48 HG23 -0.43 0.04 -0.16 -0.04 1.22 0.63 1nf5A1 GLU 49 H -0.11 0.75 0.28 -0.55 8.60 8.97 1nf5A1 GLU 49 HA 0.21 0.17 0.65 -0.75 4.29 4.56 1nf5A1 GLU 49 HB2 0.01 0.02 -0.03 -0.04 2.09 2.04 1nf5A1 GLU 49 HB3 0.10 0.06 -0.28 -0.04 1.99 1.83 1nf5A1 GLU 49 HG2 0.15 -0.01 -0.27 -0.04 2.34 2.17 1nf5A1 GLU 49 HG3 0.07 -0.17 -0.45 -0.04 2.34 1.75 1nf5A1 TYR 50 H 0.39 0.64 0.11 -0.55 8.29 8.87 1nf5A1 TYR 50 HA 0.08 0.36 1.18 -0.75 4.56 5.43 1nf5A1 TYR 50 HB2 0.10 -0.05 0.07 -0.04 3.06 3.14 1nf5A1 TYR 50 HB3 0.08 0.10 -0.16 -0.04 2.98 2.96 1nf5A1 TYR 50 HD2 0.08 0.18 -0.10 -0.04 7.15 7.26 1nf5A1 TYR 50 HE2 0.06 -0.03 -0.12 -0.04 6.85 6.72 1nf5A1 GLY 51 H 0.14 0.71 0.18 -0.55 8.43 8.91 1nf5A1 GLY 51 HA2 0.12 0.14 0.25 -0.51 4.01 4.01 1nf5A1 GLY 51 HA3 0.18 0.20 0.53 -0.51 4.01 4.41 1nf5A1 LEU 52 H 0.11 0.22 0.16 -0.55 8.37 8.31 1nf5A1 LEU 52 HA 0.01 0.07 0.20 -0.75 4.35 3.87 1nf5A1 LEU 52 HB2 0.01 0.05 0.02 -0.04 1.64 1.67 1nf5A1 LEU 52 HB3 -0.02 -0.07 0.04 -0.04 1.64 1.56 1nf5A1 LEU 52 HG -0.53 0.01 -0.25 -0.04 1.64 0.83 1nf5A1 LEU 52 HD13 0.02 0.01 -0.15 -0.04 0.93 0.76 1nf5A1 LEU 52 HD23 -0.17 -0.00 -0.09 -0.04 0.89 0.59 1nf5A1 PHE 53 H 0.36 0.08 -0.19 -0.55 8.34 8.03 1nf5A1 PHE 53 HA 0.33 0.14 0.53 -0.75 4.62 4.87 1nf5A1 PHE 53 HB2 0.18 -0.01 -0.04 -0.04 3.15 3.24 1nf5A1 PHE 53 HB3 0.52 0.01 -0.04 -0.04 3.06 3.51 1nf5A1 PHE 53 HD2 -0.14 0.00 -0.06 -0.04 7.28 7.04 1nf5A1 PHE 53 HE2 -1.06 -0.00 -0.10 -0.04 7.38 6.18 1nf5A1 PHE 53 HZ -0.57 0.00 -0.09 -0.04 7.32 6.62 1nf5A1 GLN 54 H 0.27 0.36 -0.66 -0.55 8.47 7.89 1nf5A1 GLN 54 HA 0.20 0.01 -0.13 -0.75 4.36 3.69 1nf5A1 GLN 54 HB2 0.25 0.06 -0.36 -0.04 2.15 2.06 1nf5A1 GLN 54 HB3 0.12 -0.11 0.01 -0.04 2.02 2.00 1nf5A1 GLN 54 HG2 0.12 0.17 -0.34 -0.04 2.40 2.31 1nf5A1 GLN 54 HG3 0.08 0.17 -0.19 -0.04 2.39 2.41 1nf5A1 GLN 54 HE21 0.01 0.08 -0.45 -0.04 6.97 6.57 1nf5A1 GLN 54 HE22 0.09 0.38 -0.34 -0.04 7.69 7.78 1nf5A1 ILE 55 H 0.30 0.45 -0.03 -0.55 8.25 8.42 1nf5A1 ILE 55 HA 0.14 0.09 0.52 -0.75 4.18 4.19 1nf5A1 ILE 55 HB 0.19 0.04 0.08 -0.04 1.89 2.16 1nf5A1 ILE 55 HG12 -0.02 0.03 -0.12 -0.04 1.49 1.33 1nf5A1 ILE 55 HG13 0.32 -0.02 -0.30 -0.04 1.21 1.16 1nf5A1 ILE 55 HG23 0.11 -0.02 -0.23 -0.04 0.93 0.75 1nf5A1 ILE 55 HD13 0.01 0.01 -0.04 -0.04 0.88 0.82 1nf5A1 SER 56 H 0.36 0.16 0.19 -0.55 8.46 8.63 1nf5A1 SER 56 HA 0.31 0.36 0.81 -0.75 4.49 5.21 1nf5A1 SER 56 HB2 0.28 0.19 0.05 -0.04 3.95 4.42 1nf5A1 SER 56 HB3 0.51 -0.05 0.17 -0.04 3.93 4.51 1nf5A1 ASP 57 H 0.30 0.66 0.37 -0.55 8.40 9.18 1nf5A1 ASP 57 HA 0.15 0.06 0.64 -0.75 4.63 4.73 1nf5A1 ASP 57 HB2 0.17 0.03 0.17 -0.04 2.71 3.04 1nf5A1 ASP 57 HB3 0.32 0.01 0.09 -0.04 2.70 3.07 1nf5A1 ARG 58 H 0.13 0.00 -0.30 -0.55 8.46 7.74 1nf5A1 ARG 58 HA 0.09 0.14 0.48 -0.75 4.34 4.30 1nf5A1 ARG 58 HB2 -0.12 0.01 0.11 -0.04 1.90 1.86 1nf5A1 ARG 58 HB3 -0.17 -0.06 0.08 -0.04 1.80 1.61 1nf5A1 ARG 58 HG2 -0.42 0.04 0.01 -0.04 1.67 1.26 1nf5A1 ARG 58 HG3 -1.62 0.00 -0.13 -0.04 1.67 -0.12 1nf5A1 ARG 58 HD2 -0.20 0.00 0.21 -0.04 3.22 3.20 1nf5A1 ARG 58 HD3 -0.28 0.04 0.06 -0.04 3.22 2.99 1nf5A1 PHE 59 H 0.04 -0.04 -0.09 -0.55 8.34 7.70 1nf5A1 PHE 59 HA -0.23 0.20 1.05 -0.75 4.62 4.88 1nf5A1 PHE 59 HB2 -1.27 -0.01 0.01 -0.04 3.15 1.84 1nf5A1 PHE 59 HB3 -1.01 0.02 0.02 -0.04 3.06 2.04 1nf5A1 PHE 59 HD2 -0.04 -0.01 0.03 -0.04 7.28 7.22 1nf5A1 PHE 59 HE2 0.02 0.02 -0.01 -0.04 7.38 7.37 1nf5A1 PHE 59 HZ 0.00 0.02 -0.02 -0.04 7.32 7.28 1nf5A1 TRP 60 H 0.18 0.20 0.18 -0.55 7.97 7.98 1nf5A1 TRP 60 HA 0.03 0.06 0.86 -0.75 4.62 4.83 1nf5A1 TRP 60 HB2 0.01 0.11 0.08 -0.04 3.23 3.39 1nf5A1 TRP 60 HB3 -0.04 0.01 0.00 -0.04 3.23 3.17 1nf5A1 TRP 60 HD1 0.11 -0.06 0.15 -0.04 7.22 7.38 1nf5A1 TRP 60 HE1 0.21 0.07 0.01 -0.04 10.20 10.44 1nf5A1 TRP 60 HE3 -0.05 -0.03 -0.10 -0.04 7.59 7.37 1nf5A1 TRP 60 HZ2 -0.06 0.05 -0.01 -0.04 7.44 7.38 1nf5A1 TRP 60 HZ3 -0.05 0.07 -0.22 -0.04 7.13 6.90 1nf5A1 TRP 60 HH2 -0.07 0.03 -0.01 -0.04 7.19 7.10 1nf5A1 CYS 61 H 0.15 0.27 0.12 -0.55 8.50 8.49 1nf5A1 CYS 61 HA 0.02 0.18 0.82 -0.75 4.58 4.85 1nf5A1 CYS 61 HB2 -0.07 0.04 -0.24 -0.04 2.97 2.67 1nf5A1 CYS 61 HB3 0.04 0.03 -0.30 -0.04 2.97 2.70 1nf5A1 LYS 62 H -0.05 0.69 0.30 -0.55 8.42 8.80 1nf5A1 LYS 62 HA -0.09 0.23 0.83 -0.75 4.32 4.54 1nf5A1 LYS 62 HB2 -0.07 0.06 -0.00 -0.04 1.87 1.81 1nf5A1 LYS 62 HB3 -0.06 -0.12 0.10 -0.04 1.79 1.67 1nf5A1 LYS 62 HG2 -0.05 -0.06 -0.16 -0.04 1.46 1.15 1nf5A1 LYS 62 HG3 -0.10 0.12 0.09 -0.04 1.46 1.52 1nf5A1 LYS 62 HD2 -0.07 0.06 -0.04 -0.04 1.69 1.60 1nf5A1 LYS 62 HD3 -0.05 -0.11 -0.05 -0.04 1.68 1.44 1nf5A1 LYS 62 HE2 -0.05 -0.11 0.02 -0.04 2.99 2.82 1nf5A1 LYS 62 HE3 -0.08 0.51 0.17 -0.04 2.99 3.55 1nf5A1 SER 63 H -0.02 0.40 0.18 -0.55 8.46 8.48 1nf5A1 SER 63 HA -0.03 0.09 0.84 -0.75 4.49 4.64 1nf5A1 SER 63 HB2 0.15 -0.07 0.12 -0.04 3.95 4.10 1nf5A1 SER 63 HB3 0.05 0.05 -0.03 -0.04 3.93 3.97 1nf5A1 SER 64 H 0.06 0.14 0.13 -0.55 8.46 8.24 1nf5A1 SER 64 HA 0.03 0.21 0.57 -0.75 4.49 4.54 1nf5A1 SER 64 HB2 0.03 0.07 0.08 -0.04 3.95 4.09 1nf5A1 SER 64 HB3 0.03 -0.01 0.08 -0.04 3.93 3.99 1nf5A1 GLU 65 H 0.10 -0.01 -0.07 -0.55 8.60 8.07 1nf5A1 GLU 65 HA 0.07 0.17 0.53 -0.75 4.29 4.31 1nf5A1 GLU 65 HB2 0.11 -0.06 0.01 -0.04 2.09 2.11 1nf5A1 GLU 65 HB3 0.06 0.08 0.06 -0.04 1.99 2.15 1nf5A1 GLU 65 HG2 0.05 0.07 -0.01 -0.04 2.34 2.41 1nf5A1 GLU 65 HG3 0.07 -0.12 -0.01 -0.04 2.34 2.24 1nf5A1 PHE 66 H 0.16 -0.01 -0.71 -0.55 8.34 7.23 1nf5A1 PHE 66 HA -0.00 0.19 0.60 -0.75 4.62 4.65 1nf5A1 PHE 66 HB2 0.00 0.08 -0.16 -0.04 3.15 3.03 1nf5A1 PHE 66 HB3 0.01 -0.07 0.14 -0.04 3.06 3.10 1nf5A1 PHE 66 HD2 -0.03 0.06 0.03 -0.04 7.28 7.31 1nf5A1 PHE 66 HE2 -0.07 0.10 0.05 -0.04 7.38 7.42 1nf5A1 PHE 66 HZ -0.04 0.04 -0.04 -0.04 7.32 7.23 1nf5A1 PRO 67 HA -0.09 0.11 0.56 -0.51 4.44 4.51 1nf5A1 PRO 67 HB2 -0.02 0.02 -0.02 -0.04 2.28 2.22 1nf5A1 PRO 67 HB3 -0.03 -0.00 0.11 -0.04 2.02 2.06 1nf5A1 PRO 67 HG2 0.03 0.03 0.06 -0.04 2.03 2.10 1nf5A1 PRO 67 HG3 0.02 0.03 0.12 -0.04 2.03 2.16 1nf5A1 PRO 67 HD2 0.09 0.08 0.04 -0.04 3.68 3.85 1nf5A1 PRO 67 HD3 0.12 0.14 -0.50 -0.04 3.65 3.37 1nf5A1 GLU 68 H -0.24 0.06 -0.32 -0.55 8.60 7.55 1nf5A1 GLU 68 HA -0.18 0.22 0.71 -0.75 4.29 4.29 1nf5A1 GLU 68 HB2 -0.03 -0.04 0.01 -0.04 2.09 2.00 1nf5A1 GLU 68 HB3 -0.05 -0.01 -0.01 -0.04 1.99 1.87 1nf5A1 GLU 68 HG2 -0.10 0.05 0.16 -0.04 2.34 2.41 1nf5A1 GLU 68 HG3 -0.05 -0.00 0.04 -0.04 2.34 2.30 1nf5A1 SER 69 H -0.82 0.19 -0.41 -0.55 8.46 6.88 1nf5A1 SER 69 HA -0.81 0.06 0.39 -0.75 4.49 3.37 1nf5A1 SER 69 HB2 -0.53 0.14 0.22 -0.04 3.95 3.74 1nf5A1 SER 69 HB3 -0.31 -0.07 0.05 -0.04 3.93 3.56 1nf5A1 GLU 70 H -0.09 0.17 0.18 -0.55 8.60 8.32 1nf5A1 GLU 70 HA -0.10 0.12 0.40 -0.75 4.29 3.96 1nf5A1 GLU 70 HB2 -0.02 -0.03 0.25 -0.04 2.09 2.25 1nf5A1 GLU 70 HB3 -0.15 -0.02 -0.01 -0.04 1.99 1.77 1nf5A1 GLU 70 HG2 -0.12 -0.03 0.05 -0.04 2.34 2.20 1nf5A1 GLU 70 HG3 -0.08 0.03 0.08 -0.04 2.34 2.33 1nf5A1 ASN 71 H -0.11 -0.00 -0.58 -0.55 8.53 7.29 1nf5A1 ASN 71 HA -0.04 -0.10 -0.28 -0.75 4.76 3.59 1nf5A1 ASN 71 HB2 -0.09 0.08 -0.38 -0.04 2.88 2.44 1nf5A1 ASN 71 HB3 -0.07 0.24 -0.13 -0.04 2.79 2.79 1nf5A1 ASN 71 HD21 -0.03 -0.09 -0.17 -0.04 7.03 6.70 1nf5A1 ASN 71 HD22 -0.05 0.14 -0.08 -0.04 7.74 7.70 1nf5A1 ILE 72 H -0.15 0.52 -0.01 -0.55 8.25 8.06 1nf5A1 ILE 72 HA -0.06 0.11 0.32 -0.75 4.18 3.79 1nf5A1 ILE 72 HB -0.18 -0.09 0.02 -0.04 1.89 1.59 1nf5A1 ILE 72 HG12 -0.24 0.03 -0.00 -0.04 1.49 1.24 1nf5A1 ILE 72 HG13 -0.39 0.14 0.04 -0.04 1.21 0.96 1nf5A1 ILE 72 HG23 0.07 -0.00 -0.10 -0.04 0.93 0.86 1nf5A1 ILE 72 HD13 -0.87 -0.03 -0.04 -0.04 0.88 -0.09 1nf5A1 CYS 73 H 0.14 0.40 -0.13 -0.55 8.50 8.36 1nf5A1 CYS 73 HA 0.10 0.13 0.63 -0.75 4.58 4.69 1nf5A1 CYS 73 HB2 0.11 0.19 0.07 -0.04 2.97 3.30 1nf5A1 CYS 73 HB3 0.05 -0.05 0.01 -0.04 2.97 2.93 1nf5A1 GLY 74 H 0.01 0.47 -0.34 -0.55 8.43 8.02 1nf5A1 GLY 74 HA2 -0.02 0.06 0.29 -0.51 4.01 3.83 1nf5A1 GLY 74 HA3 -0.01 0.04 0.36 -0.51 4.01 3.89 1nf5A1 ILE 75 H -0.01 0.13 -0.01 -0.55 8.25 7.82 1nf5A1 ILE 75 HA -0.02 0.15 0.76 -0.75 4.18 4.32 1nf5A1 ILE 75 HB -0.01 0.22 -0.44 -0.04 1.89 1.62 1nf5A1 ILE 75 HG12 -0.03 0.03 0.03 -0.04 1.49 1.48 1nf5A1 ILE 75 HG13 -0.02 0.02 0.07 -0.04 1.21 1.24 1nf5A1 ILE 75 HG23 -0.00 -0.03 -0.29 -0.04 0.93 0.57 1nf5A1 ILE 75 HD13 -0.02 -0.01 -0.15 -0.04 0.88 0.66 1nf5A1 SER 76 H -0.03 0.16 0.14 -0.55 8.46 8.19 1nf5A1 SER 76 HA -0.06 0.24 0.77 -0.75 4.49 4.68 1nf5A1 SER 76 HB2 -0.04 0.10 0.12 -0.04 3.95 4.10 1nf5A1 SER 76 HB3 -0.04 -0.03 0.14 -0.04 3.93 3.96 1nf5A1 CYS 77 H -0.17 0.71 0.17 -0.55 8.50 8.67 1nf5A1 CYS 77 HA -0.24 0.11 0.24 -0.75 4.58 3.93 1nf5A1 CYS 77 HB2 -0.70 -0.04 -0.06 -0.04 2.97 2.13 1nf5A1 CYS 77 HB3 -1.82 0.05 -0.09 -0.04 2.97 1.07 1nf5A1 ASP 78 H -0.11 0.11 -0.22 -0.55 8.40 7.63 1nf5A1 ASP 78 HA 0.02 0.13 0.38 -0.75 4.63 4.40 1nf5A1 ASP 78 HB2 -0.01 -0.01 -0.01 -0.04 2.71 2.64 1nf5A1 ASP 78 HB3 0.02 0.06 0.02 -0.04 2.70 2.76 1nf5A1 LYS 79 H -0.04 0.33 -0.49 -0.55 8.42 7.66 1nf5A1 LYS 79 HA 0.00 0.06 0.41 -0.75 4.32 4.04 1nf5A1 LYS 79 HB2 -0.02 0.21 0.04 -0.04 1.87 2.06 1nf5A1 LYS 79 HB3 -0.01 -0.04 0.08 -0.04 1.79 1.78 1nf5A1 LYS 79 HG2 -0.02 -0.08 0.01 -0.04 1.46 1.33 1nf5A1 LYS 79 HG3 -0.02 0.00 0.06 -0.04 1.46 1.46 1nf5A1 LYS 79 HD2 -0.00 -0.01 0.05 -0.04 1.69 1.69 1nf5A1 LYS 79 HD3 -0.00 0.01 -0.03 -0.04 1.68 1.61 1nf5A1 LYS 79 HE2 -0.01 -0.01 -0.00 -0.04 2.99 2.93 1nf5A1 LYS 79 HE3 -0.01 0.02 0.02 -0.04 2.99 2.98 1nf5A1 LEU 80 H -0.01 0.53 -0.61 -0.55 8.37 7.74 1nf5A1 LEU 80 HA 0.06 0.07 0.64 -0.75 4.35 4.36 1nf5A1 LEU 80 HB2 0.08 0.16 -0.01 -0.04 1.64 1.84 1nf5A1 LEU 80 HB3 0.14 -0.04 0.04 -0.04 1.64 1.75 1nf5A1 LEU 80 HG -0.02 0.01 -0.13 -0.04 1.64 1.46 1nf5A1 LEU 80 HD13 0.05 -0.02 -0.10 -0.04 0.93 0.82 1nf5A1 LEU 80 HD23 0.03 -0.00 -0.19 -0.04 0.89 0.69 1nf5A1 LEU 81 H 0.06 0.34 -0.39 -0.55 8.37 7.83 1nf5A1 LEU 81 HA 0.10 0.51 1.11 -0.75 4.35 5.32 1nf5A1 LEU 81 HB2 0.09 0.04 0.12 -0.04 1.64 1.85 1nf5A1 LEU 81 HB3 0.09 -0.02 0.23 -0.04 1.64 1.90 1nf5A1 LEU 81 HG 0.27 -0.05 -0.27 -0.04 1.64 1.55 1nf5A1 LEU 81 HD13 0.24 -0.03 -0.05 -0.04 0.93 1.05 1nf5A1 LEU 81 HD23 0.17 0.06 -0.09 -0.04 0.89 0.99 1nf5A1 ASP 82 H 0.05 0.14 -0.18 -0.55 8.40 7.87 1nf5A1 ASP 82 HA 0.04 0.26 0.88 -0.75 4.63 5.05 1nf5A1 ASP 82 HB2 0.02 -0.14 0.17 -0.04 2.71 2.72 1nf5A1 ASP 82 HB3 0.03 0.08 -0.03 -0.04 2.70 2.73 1nf5A1 ASP 83 H 0.02 0.15 0.11 -0.55 8.40 8.13 1nf5A1 ASP 83 HA 0.02 0.21 0.60 -0.75 4.63 4.70 1nf5A1 ASP 83 HB2 0.01 -0.01 0.09 -0.04 2.71 2.77 1nf5A1 ASP 83 HB3 0.01 -0.01 0.17 -0.04 2.70 2.83 1nf5A1 GLU 84 H 0.02 0.12 -0.36 -0.55 8.60 7.84 1nf5A1 GLU 84 HA 0.01 0.12 0.82 -0.75 4.29 4.49 1nf5A1 GLU 84 HB2 0.01 0.04 0.17 -0.04 2.09 2.26 1nf5A1 GLU 84 HB3 -0.00 -0.04 0.09 -0.04 1.99 2.00 1nf5A1 GLU 84 HG2 0.00 0.05 0.01 -0.04 2.34 2.36 1nf5A1 GLU 84 HG3 0.01 -0.07 -0.17 -0.04 2.34 2.07 1nf5A1 LEU 85 H 0.01 0.28 0.11 -0.55 8.37 8.22 1nf5A1 LEU 85 HA 0.04 0.14 0.60 -0.75 4.35 4.37 1nf5A1 LEU 85 HB2 0.01 0.08 0.08 -0.04 1.64 1.77 1nf5A1 LEU 85 HB3 0.04 -0.01 0.03 -0.04 1.64 1.66 1nf5A1 LEU 85 HG 0.11 -0.04 -0.03 -0.04 1.64 1.64 1nf5A1 LEU 85 HD13 0.05 0.02 -0.21 -0.04 0.93 0.74 1nf5A1 LEU 85 HD23 -0.01 0.02 -0.05 -0.04 0.89 0.81 1nf5A1 ASP 86 H -0.02 0.12 -0.15 -0.55 8.40 7.80 1nf5A1 ASP 86 HA -0.06 0.11 0.41 -0.75 4.63 4.34 1nf5A1 ASP 86 HB2 -0.03 -0.02 0.08 -0.04 2.71 2.70 1nf5A1 ASP 86 HB3 -0.04 0.06 -0.00 -0.04 2.70 2.68 1nf5A1 ASP 87 H -0.03 0.17 -0.16 -0.55 8.40 7.84 1nf5A1 ASP 87 HA -0.06 0.12 0.49 -0.75 4.63 4.43 1nf5A1 ASP 87 HB2 -0.03 0.04 -0.02 -0.04 2.71 2.66 1nf5A1 ASP 87 HB3 -0.03 0.02 0.05 -0.04 2.70 2.70 1nf5A1 ASP 88 H -0.03 0.12 -0.28 -0.55 8.40 7.67 1nf5A1 ASP 88 HA -0.06 0.05 0.32 -0.75 4.63 4.18 1nf5A1 ASP 88 HB2 0.09 0.07 0.14 -0.04 2.71 2.96 1nf5A1 ASP 88 HB3 0.19 -0.05 0.02 -0.04 2.70 2.82 1nf5A1 ILE 89 H -0.15 0.69 -0.09 -0.55 8.25 8.14 1nf5A1 ILE 89 HA -0.69 -0.01 0.39 -0.75 4.18 3.12 1nf5A1 ILE 89 HB -0.17 0.13 0.16 -0.04 1.89 1.96 1nf5A1 ILE 89 HG12 -0.15 -0.05 0.02 -0.04 1.49 1.26 1nf5A1 ILE 89 HG13 -0.05 0.06 0.08 -0.04 1.21 1.26 1nf5A1 ILE 89 HG23 -0.28 -0.02 -0.13 -0.04 0.93 0.46 1nf5A1 ILE 89 HD13 -0.07 -0.04 -0.06 -0.04 0.88 0.67 1nf5A1 ALA 90 H -0.17 0.51 -0.14 -0.55 8.40 8.05 1nf5A1 ALA 90 HA -0.20 0.01 0.36 -0.75 4.34 3.76 1nf5A1 ALA 90 HB3 -0.09 0.03 0.10 -0.04 1.41 1.40 1nf5A1 CYS 91 H -0.17 0.48 -0.33 -0.55 8.50 7.94 1nf5A1 CYS 91 HA -0.06 0.07 0.51 -0.75 4.58 4.35 1nf5A1 CYS 91 HB2 -0.05 0.07 0.06 -0.04 2.97 3.01 1nf5A1 CYS 91 HB3 -0.13 0.11 0.13 -0.04 2.97 3.04 1nf5A1 ALA 92 H -0.41 0.62 -0.00 -0.55 8.40 8.06 1nf5A1 ALA 92 HA -0.07 -0.03 0.33 -0.75 4.34 3.82 1nf5A1 ALA 92 HB3 -0.93 0.02 0.05 -0.04 1.41 0.51 1nf5A1 LYS 93 H -0.31 0.60 -0.29 -0.55 8.42 7.86 1nf5A1 LYS 93 HA -0.14 0.01 0.44 -0.75 4.32 3.88 1nf5A1 LYS 93 HB2 -0.31 0.16 0.13 -0.04 1.87 1.80 1nf5A1 LYS 93 HB3 -0.51 -0.04 -0.01 -0.04 1.79 1.18 1nf5A1 LYS 93 HG2 -1.24 -0.04 0.00 -0.04 1.46 0.14 1nf5A1 LYS 93 HG3 -0.50 0.01 -0.01 -0.04 1.46 0.93 1nf5A1 LYS 93 HD2 -0.40 -0.06 -0.15 -0.04 1.69 1.05 1nf5A1 LYS 93 HD3 -0.36 0.00 -0.08 -0.04 1.68 1.20 1nf5A1 LYS 93 HE2 -0.67 -0.01 -0.03 -0.04 2.99 2.24 1nf5A1 LYS 93 HE3 -0.87 0.01 -0.03 -0.04 2.99 2.06 1nf5A1 LYS 94 H -0.08 0.43 -0.19 -0.55 8.42 8.03 1nf5A1 LYS 94 HA 0.08 0.02 0.44 -0.75 4.32 4.11 1nf5A1 LYS 94 HB2 0.06 0.11 0.16 -0.04 1.87 2.16 1nf5A1 LYS 94 HB3 0.21 -0.05 -0.02 -0.04 1.79 1.88 1nf5A1 LYS 94 HG2 0.06 -0.05 0.04 -0.04 1.46 1.47 1nf5A1 LYS 94 HG3 -0.00 0.12 0.10 -0.04 1.46 1.64 1nf5A1 LYS 94 HD2 0.05 -0.04 0.03 -0.04 1.69 1.69 1nf5A1 LYS 94 HD3 0.11 0.06 -0.03 -0.04 1.68 1.77 1nf5A1 LYS 94 HE2 0.03 0.10 0.03 -0.04 2.99 3.10 1nf5A1 LYS 94 HE3 0.03 -0.06 0.01 -0.04 2.99 2.93 1nf5A1 ILE 95 H -0.25 0.57 -0.12 -0.55 8.25 7.90 1nf5A1 ILE 95 HA -0.88 -0.03 0.44 -0.75 4.18 2.96 1nf5A1 ILE 95 HB -0.27 0.14 0.14 -0.04 1.89 1.86 1nf5A1 ILE 95 HG12 -3.79 -0.07 0.01 -0.04 1.49 -2.39 1nf5A1 ILE 95 HG13 -1.10 0.14 0.02 -0.04 1.21 0.22 1nf5A1 ILE 95 HG23 -1.15 -0.00 -0.12 -0.04 0.93 -0.38 1nf5A1 ILE 95 HD13 -1.35 -0.03 -0.06 -0.04 0.88 -0.60 1nf5A1 LEU 96 H 0.14 0.64 -0.17 -0.55 8.37 8.43 1nf5A1 LEU 96 HA 0.26 -0.10 0.31 -0.75 4.35 4.07 1nf5A1 LEU 96 HB2 0.32 0.14 0.15 -0.04 1.64 2.21 1nf5A1 LEU 96 HB3 0.30 -0.01 -0.13 -0.04 1.64 1.75 1nf5A1 LEU 96 HG 0.44 0.04 -0.05 -0.04 1.64 2.03 1nf5A1 LEU 96 HD13 0.46 -0.01 -0.10 -0.04 0.93 1.24 1nf5A1 LEU 96 HD23 0.25 -0.02 -0.15 -0.04 0.89 0.93 1nf5A1 ALA 97 H 0.17 0.51 -0.17 -0.55 8.40 8.37 1nf5A1 ALA 97 HA 0.08 0.06 0.54 -0.75 4.34 4.25 1nf5A1 ALA 97 HB3 0.15 -0.02 0.08 -0.04 1.41 1.59 1nf5A1 ILE 98 H 0.12 0.41 -0.19 -0.55 8.25 8.04 1nf5A1 ILE 98 HA 0.10 0.11 0.70 -0.75 4.18 4.33 1nf5A1 ILE 98 HB 0.37 0.02 0.19 -0.04 1.89 2.43 1nf5A1 ILE 98 HG12 0.11 -0.03 -0.02 -0.04 1.49 1.51 1nf5A1 ILE 98 HG13 0.15 -0.02 -0.03 -0.04 1.21 1.26 1nf5A1 ILE 98 HG23 0.17 -0.02 -0.11 -0.04 0.93 0.93 1nf5A1 ILE 98 HD13 0.23 -0.03 -0.05 -0.04 0.88 1.00 1nf5A1 LYS 99 H 0.14 0.40 0.21 -0.55 8.42 8.61 1nf5A1 LYS 99 HA 0.12 0.12 0.72 -0.75 4.32 4.52 1nf5A1 LYS 99 HB2 0.33 -0.08 0.06 -0.04 1.87 2.13 1nf5A1 LYS 99 HB3 0.05 0.08 0.18 -0.04 1.79 2.07 1nf5A1 LYS 99 HG2 0.13 0.02 -0.27 -0.04 1.46 1.30 1nf5A1 LYS 99 HG3 0.15 -0.02 -0.01 -0.04 1.46 1.55 1nf5A1 LYS 99 HD2 0.42 -0.03 -0.01 -0.04 1.69 2.02 1nf5A1 LYS 99 HD3 0.32 -0.03 -0.01 -0.04 1.68 1.91 1nf5A1 LYS 99 HE2 0.33 -0.03 -0.02 -0.04 2.99 3.24 1nf5A1 LYS 99 HE3 0.18 0.02 -0.13 -0.04 2.99 3.01 1nf5A1 GLY 100 H 0.10 0.47 0.20 -0.55 8.43 8.65 1nf5A1 GLY 100 HA2 0.11 0.25 0.40 -0.51 4.01 4.26 1nf5A1 GLY 100 HA3 0.09 0.17 0.86 -0.51 4.01 4.61 1nf5A1 ILE 101 H 0.06 0.23 0.16 -0.55 8.25 8.15 1nf5A1 ILE 101 HA 0.34 0.06 0.34 -0.75 4.18 4.16 1nf5A1 ILE 101 HB -0.24 0.07 0.11 -0.04 1.89 1.79 1nf5A1 ILE 101 HG12 -1.70 0.02 -0.02 -0.04 1.49 -0.25 1nf5A1 ILE 101 HG13 -0.53 -0.00 -0.04 -0.04 1.21 0.61 1nf5A1 ILE 101 HG23 -0.11 0.02 -0.03 -0.04 0.93 0.76 1nf5A1 ILE 101 HD13 -0.78 -0.00 0.02 -0.04 0.88 0.08 1nf5A1 ASP 102 H 0.11 0.13 -0.39 -0.55 8.40 7.70 1nf5A1 ASP 102 HA 0.14 0.13 0.20 -0.75 4.63 4.35 1nf5A1 ASP 102 HB2 0.08 0.07 -0.04 -0.04 2.71 2.79 1nf5A1 ASP 102 HB3 0.07 0.02 0.02 -0.04 2.70 2.77 1nf5A1 TYR 103 H 0.18 0.40 -0.66 -0.55 8.29 7.65 1nf5A1 TYR 103 HA -0.15 0.01 0.37 -0.75 4.56 4.04 1nf5A1 TYR 103 HB2 -0.37 0.01 0.01 -0.04 3.06 2.68 1nf5A1 TYR 103 HB3 -0.91 0.03 0.00 -0.04 2.98 2.06 1nf5A1 TYR 103 HD2 -1.83 0.01 -0.09 -0.04 7.15 5.20 1nf5A1 TYR 103 HE2 -0.27 0.08 -0.02 -0.04 6.85 6.60 1nf5A1 TRP 104 H 0.38 0.41 -0.15 -0.55 7.97 8.06 1nf5A1 TRP 104 HA -0.07 0.10 0.63 -0.75 4.62 4.52 1nf5A1 TRP 104 HB2 -0.03 0.12 0.21 -0.04 3.23 3.49 1nf5A1 TRP 104 HB3 0.03 -0.12 0.04 -0.04 3.23 3.14 1nf5A1 TRP 104 HD1 0.20 -0.00 -0.06 -0.04 7.22 7.32 1nf5A1 TRP 104 HE1 0.49 0.38 0.04 -0.04 10.20 11.07 1nf5A1 TRP 104 HE3 0.10 0.12 0.09 -0.04 7.59 7.86 1nf5A1 TRP 104 HZ2 0.11 -0.05 -0.05 -0.04 7.44 7.40 1nf5A1 TRP 104 HZ3 0.13 0.01 -0.19 -0.04 7.13 7.03 1nf5A1 TRP 104 HH2 -0.11 0.04 0.03 -0.04 7.19 7.12 1nf5A1 LYS 105 H -0.08 0.29 0.14 -0.55 8.42 8.21 1nf5A1 LYS 105 HA 0.04 0.10 0.31 -0.75 4.32 4.01 1nf5A1 LYS 105 HB2 -0.04 0.00 0.10 -0.04 1.87 1.90 1nf5A1 LYS 105 HB3 -0.01 -0.03 0.07 -0.04 1.79 1.78 1nf5A1 LYS 105 HG2 -0.03 0.02 0.02 -0.04 1.46 1.43 1nf5A1 LYS 105 HG3 -0.12 0.17 0.05 -0.04 1.46 1.52 1nf5A1 LYS 105 HD2 -0.04 -0.04 0.02 -0.04 1.69 1.59 1nf5A1 LYS 105 HD3 -0.04 -0.01 0.02 -0.04 1.68 1.61 1nf5A1 LYS 105 HE2 -0.15 0.07 0.05 -0.04 2.99 2.93 1nf5A1 LYS 105 HE3 -0.08 -0.01 0.04 -0.04 2.99 2.89 1nf5A1 ALA 106 H 0.12 0.08 -0.41 -0.55 8.40 7.65 1nf5A1 ALA 106 HA -0.00 0.11 0.39 -0.75 4.34 4.08 1nf5A1 ALA 106 HB3 0.07 0.02 -0.06 -0.04 1.41 1.40 1nf5A1 TYR 107 H 0.21 0.43 -0.30 -0.55 8.29 8.07 1nf5A1 TYR 107 HA -0.10 -0.01 0.25 -0.75 4.56 3.94 1nf5A1 TYR 107 HB2 -0.07 0.01 0.08 -0.04 3.06 3.03 1nf5A1 TYR 107 HB3 -0.00 0.07 0.04 -0.04 2.98 3.04 1nf5A1 TYR 107 HD2 -0.15 -0.02 -0.09 -0.04 7.15 6.86 1nf5A1 TYR 107 HE2 -0.13 -0.05 -0.04 -0.04 6.85 6.60 1nf5A1 LYS 108 H 0.05 0.18 -0.18 -0.55 8.42 7.93 1nf5A1 LYS 108 HA -0.30 0.04 0.27 -0.75 4.32 3.57 1nf5A1 LYS 108 HB2 0.01 0.03 0.09 -0.04 1.87 1.96 1nf5A1 LYS 108 HB3 -0.04 0.04 -0.04 -0.04 1.79 1.71 1nf5A1 LYS 108 HG2 -0.00 -0.00 -0.02 -0.04 1.46 1.40 1nf5A1 LYS 108 HG3 -0.06 -0.01 -0.01 -0.04 1.46 1.34 1nf5A1 LYS 108 HD2 -0.03 -0.00 -0.08 -0.04 1.69 1.54 1nf5A1 LYS 108 HD3 0.13 -0.00 -0.05 -0.04 1.68 1.72 1nf5A1 LYS 108 HE2 0.03 -0.00 -0.02 -0.04 2.99 2.96 1nf5A1 LYS 108 HE3 0.12 -0.02 -0.04 -0.04 2.99 3.01 1nf5A1 PRO 109 HA -0.07 0.08 0.54 -0.51 4.44 4.48 1nf5A1 PRO 109 HB2 -0.06 0.01 -0.01 -0.04 2.28 2.18 1nf5A1 PRO 109 HB3 -0.04 -0.02 0.07 -0.04 2.02 1.98 1nf5A1 PRO 109 HG2 -0.06 0.03 0.08 -0.04 2.03 2.03 1nf5A1 PRO 109 HG3 -0.03 0.03 0.05 -0.04 2.03 2.03 1nf5A1 PRO 109 HD2 -0.02 0.09 -0.19 -0.04 3.68 3.52 1nf5A1 PRO 109 HD3 -0.03 0.05 0.09 -0.04 3.65 3.72 1nf5A1 MET 110 H -0.11 0.57 -0.12 -0.55 8.47 8.26 1nf5A1 MET 110 HA -0.08 0.17 0.85 -0.75 4.52 4.70 1nf5A1 MET 110 HB2 -0.16 0.06 -0.09 -0.04 2.15 1.92 1nf5A1 MET 110 HB3 -0.49 -0.05 0.06 -0.04 2.03 1.51 1nf5A1 MET 110 HG2 -0.19 0.09 0.06 -0.04 2.63 2.54 1nf5A1 MET 110 HG3 -0.70 -0.04 -0.01 -0.04 2.56 1.77 1nf5A1 MET 110 HE3 -0.29 -0.01 -0.02 -0.04 2.10 1.75 1nf5A1 CYS 111 H -0.17 0.51 -0.11 -0.55 8.50 8.18 1nf5A1 CYS 111 HA -0.01 0.23 0.96 -0.75 4.58 5.00 1nf5A1 CYS 111 HB2 -0.23 0.08 0.15 -0.04 2.97 2.92 1nf5A1 CYS 111 HB3 -0.16 -0.11 0.17 -0.04 2.97 2.83 1nf5A1 SER 112 H -0.10 0.20 -0.16 -0.55 8.46 7.84 1nf5A1 SER 112 HA -0.21 0.15 0.82 -0.75 4.49 4.50 1nf5A1 SER 112 HB2 -0.10 0.04 0.05 -0.04 3.95 3.90 1nf5A1 SER 112 HB3 -0.10 -0.09 0.12 -0.04 3.93 3.81 1nf5A1 GLU 113 H 0.01 0.32 -0.11 -0.55 8.60 8.27 1nf5A1 GLU 113 HA 0.01 0.09 0.56 -0.75 4.29 4.20 1nf5A1 GLU 113 HB2 0.01 -0.11 0.09 -0.04 2.09 2.04 1nf5A1 GLU 113 HB3 -0.00 0.11 -0.13 -0.04 1.99 1.93 1nf5A1 GLU 113 HG2 -0.00 0.00 -0.16 -0.04 2.34 2.14 1nf5A1 GLU 113 HG3 0.04 0.06 -0.26 -0.04 2.34 2.13 1nf5A1 LYS 114 H 0.03 0.13 0.10 -0.55 8.42 8.13 1nf5A1 LYS 114 HA 0.03 -0.05 0.36 -0.75 4.32 3.91 1nf5A1 LYS 114 HB2 0.09 0.24 -0.03 -0.04 1.87 2.12 1nf5A1 LYS 114 HB3 0.00 -0.03 0.15 -0.04 1.79 1.87 1nf5A1 LYS 114 HG2 0.01 -0.02 0.04 -0.04 1.46 1.45 1nf5A1 LYS 114 HG3 0.03 -0.05 -0.19 -0.04 1.46 1.21 1nf5A1 LYS 114 HD2 0.02 0.07 -0.05 -0.04 1.69 1.70 1nf5A1 LYS 114 HD3 -0.01 -0.01 0.00 -0.04 1.68 1.62 1nf5A1 LYS 114 HE2 -0.01 -0.01 -0.00 -0.04 2.99 2.93 1nf5A1 LYS 114 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.92 1nf5A1 LEU 115 H 0.09 0.05 -0.11 -0.55 8.37 7.86 1nf5A1 LEU 115 HA 0.50 0.31 0.62 -0.75 4.35 5.02 1nf5A1 LEU 115 HB2 0.10 -0.04 -0.03 -0.04 1.64 1.63 1nf5A1 LEU 115 HB3 0.17 -0.07 -0.12 -0.04 1.64 1.57 1nf5A1 LEU 115 HG 0.09 -0.03 -0.39 -0.04 1.64 1.26 1nf5A1 LEU 115 HD13 0.05 0.00 -0.10 -0.04 0.93 0.84 1nf5A1 LEU 115 HD23 0.10 0.08 -0.18 -0.04 0.89 0.86 1nf5A1 GLU 116 H 0.06 0.05 -0.04 -0.55 8.60 8.13 1nf5A1 GLU 116 HA 0.06 0.06 0.30 -0.75 4.29 3.96 1nf5A1 GLU 116 HB2 0.01 -0.06 0.09 -0.04 2.09 2.09 1nf5A1 GLU 116 HB3 -0.01 0.09 -0.11 -0.04 1.99 1.92 1nf5A1 GLU 116 HG2 0.02 -0.01 0.03 -0.04 2.34 2.34 1nf5A1 GLU 116 HG3 0.01 0.05 -0.00 -0.04 2.34 2.35 1nf5A1 GLN 117 H -0.10 0.10 -0.45 -0.55 8.47 7.48 1nf5A1 GLN 117 HA -0.18 0.04 0.31 -0.75 4.36 3.77 1nf5A1 GLN 117 HB2 -0.50 0.01 0.04 -0.04 2.15 1.66 1nf5A1 GLN 117 HB3 -0.27 -0.06 0.04 -0.04 2.02 1.69 1nf5A1 GLN 117 HG2 -0.42 0.15 -0.07 -0.04 2.40 2.01 1nf5A1 GLN 117 HG3 -1.81 0.04 -0.27 -0.04 2.39 0.30 1nf5A1 GLN 117 HE21 -0.01 -0.05 0.04 -0.04 6.97 6.91 1nf5A1 GLN 117 HE22 0.05 0.46 0.18 -0.04 7.69 8.33 1nf5A1 TRP 118 H 0.03 0.49 -0.46 -0.55 7.97 7.49 1nf5A1 TRP 118 HA 0.01 0.11 0.58 -0.75 4.62 4.56 1nf5A1 TRP 118 HB2 0.04 0.06 0.11 -0.04 3.23 3.39 1nf5A1 TRP 118 HB3 0.06 -0.11 0.16 -0.04 3.23 3.30 1nf5A1 TRP 118 HD1 0.02 -0.06 0.16 -0.04 7.22 7.30 1nf5A1 TRP 118 HE1 0.04 0.15 0.08 -0.04 10.20 10.43 1nf5A1 TRP 118 HE3 0.08 -0.06 -0.15 -0.04 7.59 7.42 1nf5A1 TRP 118 HZ2 0.11 0.06 0.01 -0.04 7.44 7.58 1nf5A1 TRP 118 HZ3 -0.13 -0.05 -0.04 -0.04 7.13 6.87 1nf5A1 TRP 118 HH2 -0.43 -0.02 -0.01 -0.04 7.19 6.69 1nf5A1 ARG 119 H 0.07 0.52 -0.30 -0.55 8.46 8.19 1nf5A1 ARG 119 HA 0.11 -0.04 0.44 -0.75 4.34 4.10 1nf5A1 ARG 119 HB2 0.07 -0.07 0.08 -0.04 1.90 1.93 1nf5A1 ARG 119 HB3 0.03 0.09 0.07 -0.04 1.80 1.94 1nf5A1 ARG 119 HG2 0.03 -0.03 -0.43 -0.04 1.67 1.21 1nf5A1 ARG 119 HG3 0.06 -0.01 -0.02 -0.04 1.67 1.65 1nf5A1 ARG 119 HD2 0.03 -0.02 -0.03 -0.04 3.22 3.17 1nf5A1 ARG 119 HD3 0.03 0.00 -0.08 -0.04 3.22 3.13 1nf5A1 CYS 120 H 0.06 0.15 0.16 -0.55 8.50 8.32 1nf5A1 CYS 120 HA 0.00 0.13 0.83 -0.75 4.58 4.79 1nf5A1 CYS 120 HB2 -0.06 0.02 -0.01 -0.04 2.97 2.87 1nf5A1 CYS 120 HB3 -0.02 0.03 0.12 -0.04 2.97 3.06 1nf5A1 GLU 121 H 0.01 0.14 0.10 -0.55 8.60 8.30 1nf5A1 GLU 121 HA 0.04 0.18 0.66 -0.75 4.29 4.42 1nf5A1 GLU 121 HB2 0.01 0.02 -0.06 -0.04 2.09 2.02 1nf5A1 GLU 121 HB3 0.01 0.01 -0.04 -0.04 1.99 1.93 1nf5A1 GLU 121 HG2 0.01 -0.00 -0.01 -0.04 2.34 2.29 1nf5A1 GLU 121 HG3 0.02 0.00 0.08 -0.04 2.34 2.40 1nf5A1 LYS 122 H 0.05 -0.06 -0.07 -0.55 8.42 7.79 1nf5A1 LYS 122 HA 0.06 0.17 0.59 -0.75 4.32 4.38 1nf5A1 LYS 122 HB2 0.04 -0.10 0.10 -0.04 1.87 1.86 1nf5A1 LYS 122 HB3 0.12 -0.04 0.10 -0.04 1.79 1.93 1nf5A1 LYS 122 HG2 0.13 0.21 -0.12 -0.04 1.46 1.64 1nf5A1 LYS 122 HG3 0.05 0.02 0.02 -0.04 1.46 1.51 1nf5A1 LYS 122 HD2 0.02 -0.05 0.01 -0.04 1.69 1.63 1nf5A1 LYS 122 HD3 0.05 -0.07 -0.03 -0.04 1.68 1.59 1nf5A1 LYS 122 HE2 0.03 -0.04 -0.01 -0.04 2.99 2.92 1nf5A1 LYS 122 HE3 0.05 0.05 -0.03 -0.04 2.99 3.02 1nf5A1 PRO 123 HA -0.01 0.12 0.20 -0.51 4.44 4.24 1nf5A1 PRO 123 HB2 -0.02 0.00 0.07 -0.04 2.28 2.29 1nf5A1 PRO 123 HB3 -0.02 0.04 0.06 -0.04 2.02 2.05 1nf5A1 PRO 123 HG2 0.01 0.02 0.07 -0.04 2.03 2.08 1nf5A1 PRO 123 HG3 0.01 0.08 0.04 -0.04 2.03 2.11 1nf5A1 PRO 123 HD2 0.03 0.04 0.17 -0.04 3.68 3.87 1nf5A1 PRO 123 HD3 0.03 0.34 0.33 -0.04 3.65 4.31