============================================================================= 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 2 0.900 -18.345 37.511 16.287 -99.200 -91.000 HIS 14 0.900 0.368 24.876 31.343 -99.200 -91.000 HIS 15 0.900 6.144 29.571 28.000 -99.200 -91.000 PHE 20 1.000 1.223 36.392 37.659 -99.200 -91.000 PHE 33 1.000 -1.008 52.626 47.226 -99.200 -91.000 PHE 63 1.000 -0.147 48.856 31.774 -99.200 -91.000 TYR 64 0.840 1.048 43.843 31.799 -99.200 -91.000 PHE 69 1.000 6.605 42.774 30.425 -99.200 -91.000 HIS 72 0.900 9.701 44.555 38.938 -99.200 -91.000 PHE 90 1.000 2.278 39.915 28.314 -99.200 -91.000 TYR 92 0.840 4.548 33.715 18.811 -99.200 -91.000 HIS 104 0.900 -9.856 53.087 14.379 -99.200 -91.000 HIS 117 0.900 -1.126 53.408 29.330 -99.200 -91.000 TYR 120 0.840 2.374 51.782 35.312 -99.200 -91.000 HIS 126 0.900 11.292 52.027 40.333 -99.200 -91.000 PHE 139 1.000 -2.887 41.040 29.084 -99.200 -91.000 TRP 142 1.040 -10.484 41.682 28.924 -99.200 -91.000 TRP6 142 1.020 -9.275 42.229 26.952 -99.200 -91.000 HIS 147 0.900 -7.878 37.875 22.083 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n1fA1 ASN 4 HA -0.06 0.03 0.18 -0.75 4.76 4.16 1n1fA1 ASN 4 HB2 0.02 -0.11 0.17 -0.04 2.88 2.92 1n1fA1 ASN 4 HB3 0.04 -0.06 0.20 -0.04 2.79 2.93 1n1fA1 ASN 4 HD21 0.01 0.05 0.04 -0.04 7.03 7.09 1n1fA1 ASN 4 HD22 0.02 -0.02 0.06 -0.04 7.74 7.76 1n1fA1 HIS 5 H 0.10 0.17 0.15 -0.55 8.41 8.28 1n1fA1 HIS 5 HA -0.03 0.13 0.67 -0.75 4.63 4.65 1n1fA1 HIS 5 HB2 -0.02 0.00 0.13 -0.04 3.26 3.33 1n1fA1 HIS 5 HB3 -0.03 0.04 0.08 -0.04 3.20 3.25 1n1fA1 HIS 5 HD2 -0.02 -0.00 0.03 -0.04 6.97 6.94 1n1fA1 HIS 5 HE1 -0.03 0.01 0.06 -0.04 7.75 7.75 1n1fA1 GLY 6 H 0.04 0.12 -0.13 -0.55 8.43 7.91 1n1fA1 GLY 6 HA2 0.03 0.07 0.35 -0.51 4.01 3.94 1n1fA1 GLY 6 HA3 0.02 0.13 0.27 -0.51 4.01 3.92 1n1fA1 LEU 7 H 0.00 0.21 -0.68 -0.55 8.37 7.36 1n1fA1 LEU 7 HA 0.02 0.05 0.37 -0.75 4.35 4.04 1n1fA1 LEU 7 HB2 -0.02 0.02 0.01 -0.04 1.64 1.61 1n1fA1 LEU 7 HB3 0.01 0.02 0.12 -0.04 1.64 1.74 1n1fA1 LEU 7 HG -0.01 -0.05 0.02 -0.04 1.64 1.57 1n1fA1 LEU 7 HD13 0.02 -0.00 0.07 -0.04 0.93 0.98 1n1fA1 LEU 7 HD23 -0.00 0.04 -0.08 -0.04 0.89 0.80 1n1fA1 ARG 8 H 0.01 0.35 -0.64 -0.55 8.46 7.62 1n1fA1 ARG 8 HA -0.08 0.23 0.82 -0.75 4.34 4.56 1n1fA1 ARG 9 H 0.04 0.80 0.01 -0.55 8.46 8.76 1n1fA1 ARG 9 HA 0.03 0.19 0.99 -0.75 4.34 4.80 1n1fA1 CYS 10 H 0.07 0.22 -0.16 -0.55 8.50 8.08 1n1fA1 CYS 10 HA 0.00 0.12 0.40 -0.75 4.58 4.35 1n1fA1 CYS 10 HB2 0.05 0.06 -0.01 -0.04 2.97 3.02 1n1fA1 CYS 10 HB3 -0.00 0.04 0.06 -0.04 2.97 3.03 1n1fA1 LEU 11 H 0.01 0.20 -0.44 -0.55 8.37 7.58 1n1fA1 LEU 11 HA -0.07 0.21 0.92 -0.75 4.35 4.66 1n1fA1 LEU 11 HB2 -0.17 0.12 -0.08 -0.04 1.64 1.47 1n1fA1 LEU 11 HB3 -0.12 -0.08 0.11 -0.04 1.64 1.51 1n1fA1 LEU 11 HG -0.29 -0.04 -0.30 -0.04 1.64 0.97 1n1fA1 LEU 11 HD13 -0.70 0.00 -0.09 -0.04 0.93 0.11 1n1fA1 LEU 11 HD23 -0.12 0.06 -0.10 -0.04 0.89 0.69 1n1fA1 ILE 12 H 0.01 0.33 -0.13 -0.55 8.25 7.91 1n1fA1 ILE 12 HA 0.02 0.05 0.36 -0.75 4.18 3.86 1n1fA1 ILE 12 HB 0.02 0.06 0.16 -0.04 1.89 2.08 1n1fA1 ILE 12 HG12 0.02 -0.01 -0.02 -0.04 1.49 1.43 1n1fA1 ILE 12 HG13 0.02 -0.03 -0.14 -0.04 1.21 1.03 1n1fA1 ILE 12 HG23 0.02 0.04 0.03 -0.04 0.93 0.98 1n1fA1 ILE 12 HD13 0.02 -0.03 -0.17 -0.04 0.88 0.65 1n1fA1 SER 13 H 0.03 0.12 -0.38 -0.55 8.46 7.68 1n1fA1 SER 13 HA 0.08 0.08 0.37 -0.75 4.49 4.27 1n1fA1 SER 13 HB2 0.22 -0.02 0.06 -0.04 3.95 4.17 1n1fA1 SER 13 HB3 0.08 0.00 0.01 -0.04 3.93 3.99 1n1fA1 THR 14 H 0.07 0.65 -0.49 -0.55 8.28 7.96 1n1fA1 THR 14 HA 0.23 0.06 0.73 -0.75 4.39 4.64 1n1fA1 THR 14 HB 0.05 0.29 0.19 -0.04 4.32 4.81 1n1fA1 THR 14 HG23 0.11 -0.05 -0.21 -0.04 1.22 1.03 1n1fA1 ASP 15 H 0.12 0.15 0.12 -0.55 8.40 8.24 1n1fA1 ASP 15 HA 0.09 0.35 0.91 -0.75 4.63 5.23 1n1fA1 ASP 15 HB2 0.05 0.16 0.03 -0.04 2.71 2.91 1n1fA1 ASP 15 HB3 0.09 -0.04 0.23 -0.04 2.70 2.95 1n1fA1 MET 16 H 0.09 0.81 0.22 -0.55 8.47 9.03 1n1fA1 MET 16 HA 0.10 0.04 0.29 -0.75 4.52 4.20 1n1fA1 MET 16 HB2 0.06 0.22 0.09 -0.04 2.15 2.48 1n1fA1 MET 16 HB3 0.09 -0.07 -0.02 -0.04 2.03 1.99 1n1fA1 MET 16 HG2 0.03 0.09 -0.03 -0.04 2.63 2.68 1n1fA1 MET 16 HG3 0.07 -0.09 -0.01 -0.04 2.56 2.48 1n1fA1 MET 16 HE3 0.02 -0.00 -0.12 -0.04 2.10 1.96 1n1fA1 HIS 17 H 0.19 0.08 -0.19 -0.55 8.41 7.94 1n1fA1 HIS 17 HA 0.06 0.12 0.39 -0.75 4.63 4.45 1n1fA1 HIS 17 HB2 0.05 -0.11 0.10 -0.04 3.26 3.26 1n1fA1 HIS 17 HB3 0.07 -0.05 -0.00 -0.04 3.20 3.17 1n1fA1 HIS 17 HD2 0.04 0.02 0.01 -0.04 6.97 7.00 1n1fA1 HIS 17 HE1 0.04 0.06 -0.08 -0.04 7.75 7.73 1n1fA1 HIS 18 H 0.18 0.25 -0.22 -0.55 8.41 8.07 1n1fA1 HIS 18 HA -0.11 0.05 0.39 -0.75 4.63 4.20 1n1fA1 HIS 18 HB2 0.01 -0.05 0.14 -0.04 3.26 3.33 1n1fA1 HIS 18 HB3 0.03 0.18 0.21 -0.04 3.20 3.57 1n1fA1 HIS 18 HD2 0.02 0.00 -0.03 -0.04 6.97 6.91 1n1fA1 HIS 18 HE1 -0.02 0.01 0.00 -0.04 7.75 7.70 1n1fA1 ILE 19 H 0.09 0.31 -0.15 -0.55 8.25 7.95 1n1fA1 ILE 19 HA -0.13 0.04 0.33 -0.75 4.18 3.67 1n1fA1 ILE 19 HB 0.11 0.08 0.07 -0.04 1.89 2.11 1n1fA1 ILE 19 HG12 0.16 -0.00 0.01 -0.04 1.49 1.61 1n1fA1 ILE 19 HG13 0.16 0.06 0.04 -0.04 1.21 1.43 1n1fA1 ILE 19 HG23 0.13 -0.01 -0.06 -0.04 0.93 0.95 1n1fA1 ILE 19 HD13 0.25 0.01 -0.08 -0.04 0.88 1.02 1n1fA1 GLU 20 H 0.03 0.70 -0.07 -0.55 8.60 8.73 1n1fA1 GLU 20 HA 0.13 -0.01 0.36 -0.75 4.29 4.03 1n1fA1 GLU 20 HB2 0.04 -0.00 0.18 -0.04 2.09 2.26 1n1fA1 GLU 20 HB3 0.09 -0.04 0.01 -0.04 1.99 2.01 1n1fA1 GLU 20 HG2 0.10 -0.05 0.01 -0.04 2.34 2.36 1n1fA1 GLU 20 HG3 0.08 0.26 0.09 -0.04 2.34 2.74 1n1fA1 GLU 21 H -0.18 0.70 -0.18 -0.55 8.60 8.40 1n1fA1 GLU 21 HA -0.07 0.00 0.40 -0.75 4.29 3.87 1n1fA1 SER 22 H -0.17 0.60 0.02 -0.55 8.46 8.36 1n1fA1 SER 22 HA -0.09 -0.02 0.43 -0.75 4.49 4.06 1n1fA1 SER 22 HB2 -0.11 0.07 0.09 -0.04 3.95 3.96 1n1fA1 SER 22 HB3 -0.11 -0.00 0.09 -0.04 3.93 3.87 1n1fA1 PHE 23 H 0.10 0.65 -0.28 -0.55 8.34 8.25 1n1fA1 PHE 23 HA -0.05 -0.01 0.44 -0.75 4.62 4.25 1n1fA1 PHE 23 HB2 -0.03 0.03 0.06 -0.04 3.15 3.17 1n1fA1 PHE 23 HB3 -0.01 0.12 0.10 -0.04 3.06 3.23 1n1fA1 PHE 23 HD2 0.00 0.02 -0.05 -0.04 7.28 7.21 1n1fA1 PHE 23 HE2 0.03 0.04 -0.02 -0.04 7.38 7.39 1n1fA1 PHE 23 HZ 0.05 0.16 0.12 -0.04 7.32 7.60 1n1fA1 GLN 24 H -0.00 0.68 0.05 -0.55 8.47 8.65 1n1fA1 GLN 24 HA -0.25 -0.05 0.45 -0.75 4.36 3.76 1n1fA1 GLN 24 HB2 -0.04 0.12 0.22 -0.04 2.15 2.41 1n1fA1 GLN 24 HB3 -0.05 -0.06 0.02 -0.04 2.02 1.89 1n1fA1 GLN 24 HG2 0.05 0.11 0.05 -0.04 2.40 2.57 1n1fA1 GLN 24 HG3 0.02 -0.04 0.01 -0.04 2.39 2.34 1n1fA1 GLN 24 HE21 -0.05 -0.03 0.05 -0.04 6.97 6.91 1n1fA1 GLN 24 HE22 -0.05 0.01 0.07 -0.04 7.69 7.69 1n1fA1 GLU 25 H -0.10 0.54 -0.38 -0.55 8.60 8.12 1n1fA1 GLU 25 HA -0.08 0.01 0.41 -0.75 4.29 3.88 1n1fA1 GLU 25 HB2 -0.07 0.33 0.19 -0.04 2.09 2.51 1n1fA1 GLU 25 HB3 -0.06 -0.09 0.00 -0.04 1.99 1.81 1n1fA1 GLU 25 HG2 -0.05 0.02 0.02 -0.04 2.34 2.29 1n1fA1 GLU 25 HG3 -0.05 -0.04 0.02 -0.04 2.34 2.24 1n1fA1 ILE 26 H -0.21 0.42 -0.21 -0.55 8.25 7.70 1n1fA1 ILE 26 HA -0.09 0.15 0.96 -0.75 4.18 4.44 1n1fA1 ILE 26 HB -0.04 -0.09 0.11 -0.04 1.89 1.83 1n1fA1 ILE 26 HG12 -0.09 0.16 0.10 -0.04 1.49 1.62 1n1fA1 ILE 26 HG13 -0.11 0.01 -0.27 -0.04 1.21 0.80 1n1fA1 ILE 26 HG23 -0.04 0.02 -0.07 -0.04 0.93 0.80 1n1fA1 ILE 26 HD13 0.07 -0.02 -0.07 -0.04 0.88 0.81 1n1fA1 LYS 27 H -0.44 0.45 -0.03 -0.55 8.42 7.84 1n1fA1 LYS 27 HA -0.67 0.03 0.38 -0.75 4.32 3.30 1n1fA1 LYS 27 HB2 -1.21 0.17 0.09 -0.04 1.87 0.88 1n1fA1 LYS 27 HB3 -0.37 0.04 0.20 -0.04 1.79 1.62 1n1fA1 LYS 27 HG2 -0.14 -0.03 -0.06 -0.04 1.46 1.18 1n1fA1 LYS 27 HG3 -0.24 -0.02 0.04 -0.04 1.46 1.20 1n1fA1 LYS 27 HD2 -0.14 0.01 0.03 -0.04 1.69 1.55 1n1fA1 LYS 27 HD3 -0.10 -0.01 -0.02 -0.04 1.68 1.52 1n1fA1 LYS 27 HE2 0.02 0.00 -0.01 -0.04 2.99 2.97 1n1fA1 LYS 27 HE3 0.08 0.01 -0.00 -0.04 2.99 3.03 1n1fA1 ARG 28 H -0.15 0.20 -0.20 -0.55 8.46 7.77 1n1fA1 ARG 28 HA -0.05 0.08 0.32 -0.75 4.34 3.93 1n1fA1 ARG 28 HB2 -0.06 0.03 0.08 -0.04 1.90 1.91 1n1fA1 ARG 28 HB3 -0.05 0.00 0.04 -0.04 1.80 1.75 1n1fA1 ARG 28 HG2 -0.02 0.01 -0.16 -0.04 1.67 1.46 1n1fA1 ARG 28 HG3 -0.02 0.00 0.03 -0.04 1.67 1.64 1n1fA1 ARG 28 HD2 -0.03 0.00 0.00 -0.04 3.22 3.16 1n1fA1 ARG 28 HD3 -0.03 0.00 -0.02 -0.04 3.22 3.14 1n1fA1 ALA 29 H -0.06 0.11 -0.20 -0.55 8.40 7.70 1n1fA1 ALA 29 HA -0.01 0.06 0.38 -0.75 4.34 4.01 1n1fA1 ALA 29 HB3 -0.02 0.01 0.10 -0.04 1.41 1.46 1n1fA1 ILE 30 H -0.04 0.68 -0.14 -0.55 8.25 8.20 1n1fA1 ILE 30 HA 0.02 0.02 0.42 -0.75 4.18 3.89 1n1fA1 ILE 30 HB 0.05 0.06 0.06 -0.04 1.89 2.02 1n1fA1 ILE 30 HG12 -0.01 0.15 0.02 -0.04 1.49 1.62 1n1fA1 ILE 30 HG13 0.06 -0.03 -0.10 -0.04 1.21 1.10 1n1fA1 ILE 30 HG23 0.09 -0.03 -0.24 -0.04 0.93 0.70 1n1fA1 ILE 30 HD13 -0.01 -0.02 -0.07 -0.04 0.88 0.73 1n1fA1 GLN 31 H 0.01 0.79 0.12 -0.55 8.47 8.84 1n1fA1 GLN 31 HA 0.07 0.01 0.43 -0.75 4.36 4.11 1n1fA1 GLN 31 HB2 0.02 0.06 0.15 -0.04 2.15 2.34 1n1fA1 GLN 31 HB3 0.05 -0.04 0.09 -0.04 2.02 2.08 1n1fA1 GLN 31 HG2 0.15 -0.06 0.15 -0.04 2.40 2.60 1n1fA1 GLN 31 HG3 0.12 0.06 0.22 -0.04 2.39 2.75 1n1fA1 GLN 31 HE21 0.18 -0.11 0.07 -0.04 6.97 7.06 1n1fA1 GLN 31 HE22 0.25 0.55 0.23 -0.04 7.69 8.68 1n1fA1 ALA 32 H 0.01 0.47 -0.41 -0.55 8.40 7.92 1n1fA1 ALA 32 HA 0.01 -0.01 0.36 -0.75 4.34 3.94 1n1fA1 ALA 32 HB3 -0.00 0.02 0.10 -0.04 1.41 1.49 1n1fA1 LYS 33 H 0.02 0.51 -0.66 -0.55 8.42 7.74 1n1fA1 LYS 33 HA 0.01 0.16 0.82 -0.75 4.32 4.56 1n1fA1 LYS 33 HB2 0.04 0.14 0.11 -0.04 1.87 2.12 1n1fA1 LYS 33 HB3 0.04 -0.13 0.12 -0.04 1.79 1.79 1n1fA1 LYS 33 HG2 0.02 -0.05 -0.00 -0.04 1.46 1.39 1n1fA1 LYS 33 HG3 0.02 0.06 -0.12 -0.04 1.46 1.37 1n1fA1 LYS 33 HD2 0.05 0.06 0.03 -0.04 1.69 1.79 1n1fA1 LYS 33 HD3 0.07 -0.07 0.03 -0.04 1.68 1.67 1n1fA1 LYS 33 HE2 0.03 -0.04 0.01 -0.04 2.99 2.95 1n1fA1 LYS 33 HE3 0.02 0.02 -0.00 -0.04 2.99 2.99 1n1fA1 ASP 34 H 0.03 0.57 -0.20 -0.55 8.40 8.25 1n1fA1 ASP 34 HA 0.05 -0.07 0.48 -0.75 4.63 4.34 1n1fA1 ASP 34 HB2 0.06 -0.01 0.13 -0.04 2.71 2.85 1n1fA1 ASP 34 HB3 0.04 0.19 0.21 -0.04 2.70 3.10 1n1fA1 THR 35 H 0.02 0.14 0.24 -0.55 8.28 8.13 1n1fA1 THR 35 HA -0.17 0.17 0.51 -0.75 4.39 4.14 1n1fA1 THR 35 HB -0.54 -0.03 0.11 -0.04 4.32 3.82 1n1fA1 THR 35 HG23 -0.08 0.05 0.06 -0.04 1.22 1.21 1n1fA1 PHE 36 H 0.12 0.08 -0.34 -0.55 8.34 7.65 1n1fA1 PHE 36 HA 0.01 0.20 0.77 -0.75 4.62 4.85 1n1fA1 PHE 36 HB2 -0.00 -0.01 0.08 -0.04 3.15 3.17 1n1fA1 PHE 36 HB3 0.00 -0.04 0.07 -0.04 3.06 3.05 1n1fA1 PHE 36 HD2 -0.01 -0.05 -0.08 -0.04 7.28 7.10 1n1fA1 PHE 36 HE2 -0.01 -0.05 -0.02 -0.04 7.38 7.26 1n1fA1 PHE 36 HZ -0.01 -0.02 -0.00 -0.04 7.32 7.24 1n1fA1 PRO 37 HA 0.07 0.13 0.43 -0.51 4.44 4.56 1n1fA1 PRO 37 HB2 0.03 0.00 -0.02 -0.04 2.28 2.26 1n1fA1 PRO 37 HB3 0.02 0.10 0.07 -0.04 2.02 2.18 1n1fA1 PRO 37 HG2 0.01 -0.04 0.02 -0.04 2.03 1.98 1n1fA1 PRO 37 HG3 -0.01 0.08 0.02 -0.04 2.03 2.07 1n1fA1 PRO 37 HD2 -0.05 0.13 -0.06 -0.04 3.68 3.66 1n1fA1 PRO 37 HD3 -0.05 0.32 -0.22 -0.04 3.65 3.66 1n1fA1 ASN 38 H 0.08 0.09 -0.22 -0.55 8.53 7.94 1n1fA1 ASN 38 HA 0.04 0.10 0.39 -0.75 4.76 4.54 1n1fA1 ASN 38 HB2 0.05 -0.02 0.05 -0.04 2.88 2.92 1n1fA1 ASN 38 HB3 0.07 -0.00 -0.03 -0.04 2.79 2.79 1n1fA1 ASN 38 HD21 0.02 -0.02 0.03 -0.04 7.03 7.02 1n1fA1 ASN 38 HD22 0.03 -0.00 0.02 -0.04 7.74 7.75 1n1fA1 VAL 39 H 0.09 0.38 -0.55 -0.55 8.24 7.61 1n1fA1 VAL 39 HA 0.03 0.19 0.92 -0.75 4.13 4.52 1n1fA1 VAL 39 HB 0.04 -0.06 -0.21 -0.04 2.12 1.85 1n1fA1 VAL 39 HG13 0.02 0.03 -0.19 -0.04 0.97 0.79 1n1fA1 VAL 39 HG23 -0.01 -0.00 0.03 -0.04 0.95 0.93 1n1fA1 THR 40 H 0.01 0.18 0.09 -0.55 8.28 8.01 1n1fA1 THR 40 HA 0.04 0.23 0.88 -0.75 4.39 4.79 1n1fA1 THR 40 HB 0.01 -0.02 -0.04 -0.04 4.32 4.22 1n1fA1 THR 40 HG23 0.02 -0.03 -0.32 -0.04 1.22 0.85 1n1fA1 ILE 41 H 0.03 0.19 0.05 -0.55 8.25 7.98 1n1fA1 ILE 41 HA -0.03 0.15 0.53 -0.75 4.18 4.08 1n1fA1 ILE 41 HB 0.07 -0.02 0.07 -0.04 1.89 1.97 1n1fA1 ILE 41 HG12 0.01 0.06 -0.20 -0.04 1.49 1.32 1n1fA1 ILE 41 HG13 0.03 -0.01 -0.14 -0.04 1.21 1.04 1n1fA1 ILE 41 HG23 0.04 0.01 -0.09 -0.04 0.93 0.85 1n1fA1 ILE 41 HD13 0.07 -0.01 -0.02 -0.04 0.88 0.88 1n1fA1 LEU 42 H -0.00 0.10 -0.06 -0.55 8.37 7.86 1n1fA1 LEU 42 HA -0.18 0.14 0.46 -0.75 4.35 4.02 1n1fA1 LEU 42 HB2 0.02 0.03 0.06 -0.04 1.64 1.71 1n1fA1 LEU 42 HB3 -0.07 0.00 0.10 -0.04 1.64 1.63 1n1fA1 LEU 42 HG 0.05 -0.04 0.01 -0.04 1.64 1.62 1n1fA1 LEU 42 HD13 0.24 0.03 -0.05 -0.04 0.93 1.12 1n1fA1 LEU 42 HD23 -0.20 0.02 -0.09 -0.04 0.89 0.58 1n1fA1 SER 43 H -0.08 0.59 -0.76 -0.55 8.46 7.67 1n1fA1 SER 43 HA -0.03 0.04 0.16 -0.75 4.49 3.91 1n1fA1 SER 43 HB2 -0.03 -0.02 -0.02 -0.04 3.95 3.84 1n1fA1 SER 43 HB3 -0.03 0.16 0.06 -0.04 3.93 4.07 1n1fA1 THR 44 H -0.12 0.15 -0.22 -0.55 8.28 7.54 1n1fA1 THR 44 HA -0.07 0.02 0.33 -0.75 4.39 3.91 1n1fA1 THR 44 HB -0.24 0.02 -0.11 -0.04 4.32 3.95 1n1fA1 THR 44 HG23 -0.14 -0.02 -0.09 -0.04 1.22 0.93 1n1fA1 LEU 45 H -0.15 0.54 -0.41 -0.55 8.37 7.80 1n1fA1 LEU 45 HA -0.25 0.12 0.56 -0.75 4.35 4.02 1n1fA1 LEU 45 HB2 -0.09 0.07 0.03 -0.04 1.64 1.60 1n1fA1 LEU 45 HB3 -0.14 0.04 0.12 -0.04 1.64 1.62 1n1fA1 LEU 45 HG -0.35 -0.09 -0.05 -0.04 1.64 1.10 1n1fA1 LEU 45 HD13 -0.19 -0.01 -0.04 -0.04 0.93 0.65 1n1fA1 LEU 45 HD23 -1.52 0.00 -0.18 -0.04 0.89 -0.85 1n1fA1 GLU 46 H -0.02 0.47 -0.47 -0.55 8.60 8.04 1n1fA1 GLU 46 HA 0.06 0.14 0.75 -0.75 4.29 4.49 1n1fA1 GLU 46 HB2 0.01 0.14 0.07 -0.04 2.09 2.26 1n1fA1 GLU 46 HB3 0.03 -0.05 0.12 -0.04 1.99 2.04 1n1fA1 GLU 46 HG2 0.04 0.01 -0.01 -0.04 2.34 2.35 1n1fA1 GLU 46 HG3 0.03 -0.02 -0.20 -0.04 2.34 2.11 1n1fA1 THR 47 H 0.03 0.35 -0.20 -0.55 8.28 7.90 1n1fA1 THR 47 HA 0.03 0.26 0.99 -0.75 4.39 4.92 1n1fA1 THR 47 HB 0.02 -0.09 0.14 -0.04 4.32 4.34 1n1fA1 THR 47 HG23 -0.00 0.05 -0.09 -0.04 1.22 1.14 1n1fA1 LEU 48 H 0.04 0.15 0.04 -0.55 8.37 8.06 1n1fA1 LEU 48 HA 0.10 0.31 0.79 -0.75 4.35 4.80 1n1fA1 LEU 48 HB2 0.04 -0.02 0.07 -0.04 1.64 1.68 1n1fA1 LEU 48 HB3 0.04 -0.01 0.12 -0.04 1.64 1.75 1n1fA1 LEU 48 HG 0.05 -0.01 -0.40 -0.04 1.64 1.24 1n1fA1 LEU 48 HD13 0.03 -0.00 -0.05 -0.04 0.93 0.86 1n1fA1 LEU 48 HD23 0.06 0.04 -0.05 -0.04 0.89 0.90 1n1fA1 GLN 49 H 0.05 0.18 -0.33 -0.55 8.47 7.83 1n1fA1 GLN 49 HA 0.03 0.09 0.47 -0.75 4.36 4.20 1n1fA1 GLN 49 HB2 0.01 0.06 -0.00 -0.04 2.15 2.18 1n1fA1 GLN 49 HB3 0.01 -0.03 0.03 -0.04 2.02 1.99 1n1fA1 GLN 49 HG2 0.01 0.01 0.01 -0.04 2.40 2.38 1n1fA1 GLN 49 HG3 0.01 -0.06 0.04 -0.04 2.39 2.34 1n1fA1 GLN 49 HE21 -0.02 0.01 -0.03 -0.04 6.97 6.90 1n1fA1 GLN 49 HE22 -0.00 -0.00 -0.01 -0.04 7.69 7.63 1n1fA1 ILE 50 H 0.14 0.25 -0.27 -0.55 8.25 7.82 1n1fA1 ILE 50 HA 0.11 0.03 0.74 -0.75 4.18 4.30 1n1fA1 ILE 50 HB 0.44 0.11 0.09 -0.04 1.89 2.48 1n1fA1 ILE 50 HG12 0.03 -0.05 -0.16 -0.04 1.49 1.27 1n1fA1 ILE 50 HG13 -0.02 0.03 -0.10 -0.04 1.21 1.09 1n1fA1 ILE 50 HG23 0.30 -0.02 -0.31 -0.04 0.93 0.87 1n1fA1 ILE 50 HD13 0.03 0.04 -0.19 -0.04 0.88 0.72 1n1fA1 ILE 51 H 0.07 -0.12 0.10 -0.55 8.25 7.75 1n1fA1 ILE 51 HA 0.00 0.27 0.80 -0.75 4.18 4.50 1n1fA1 ILE 51 HB -0.00 0.02 0.01 -0.04 1.89 1.88 1n1fA1 ILE 51 HG12 0.04 0.00 -0.13 -0.04 1.49 1.36 1n1fA1 ILE 51 HG13 0.02 -0.06 -0.12 -0.04 1.21 1.01 1n1fA1 ILE 51 HG23 0.06 -0.01 -0.35 -0.04 0.93 0.59 1n1fA1 ILE 51 HD13 0.02 0.01 -0.04 -0.04 0.88 0.83 1n1fA1 LYS 52 H 0.03 -0.11 0.17 -0.55 8.42 7.96 1n1fA1 LYS 52 HA 0.00 0.26 0.63 -0.75 4.32 4.46 1n1fA1 LYS 52 HB2 0.01 -0.11 0.17 -0.04 1.87 1.90 1n1fA1 LYS 52 HB3 -0.01 0.00 0.11 -0.04 1.79 1.85 1n1fA1 LYS 52 HG2 0.01 0.09 0.06 -0.04 1.46 1.58 1n1fA1 LYS 52 HG3 0.01 -0.00 0.06 -0.04 1.46 1.49 1n1fA1 LYS 52 HD2 0.01 -0.07 0.07 -0.04 1.69 1.65 1n1fA1 LYS 52 HD3 -0.00 0.02 0.05 -0.04 1.68 1.71 1n1fA1 LYS 52 HE2 0.01 0.03 0.04 -0.04 2.99 3.03 1n1fA1 LYS 52 HE3 0.01 -0.01 0.04 -0.04 2.99 2.98 1n1fA1 PRO 53 HA -0.06 0.18 0.40 -0.51 4.44 4.44 1n1fA1 PRO 53 HB2 -0.12 -0.06 0.18 -0.04 2.28 2.25 1n1fA1 PRO 53 HB3 -0.08 0.09 0.16 -0.04 2.02 2.15 1n1fA1 PRO 53 HG2 -0.32 0.04 0.14 -0.04 2.03 1.84 1n1fA1 PRO 53 HG3 0.09 0.15 0.18 -0.04 2.03 2.41 1n1fA1 PRO 53 HD2 -0.05 0.04 0.23 -0.04 3.68 3.86 1n1fA1 PRO 53 HD3 0.02 0.24 0.33 -0.04 3.65 4.20 1n1fA1 LEU 54 H -0.04 0.12 -0.06 -0.55 8.37 7.85 1n1fA1 LEU 54 HA 0.00 0.10 0.44 -0.75 4.35 4.13 1n1fA1 LEU 54 HB2 -0.01 0.06 0.14 -0.04 1.64 1.79 1n1fA1 LEU 54 HB3 -0.00 -0.06 0.09 -0.04 1.64 1.63 1n1fA1 LEU 54 HG 0.01 0.11 -0.12 -0.04 1.64 1.59 1n1fA1 LEU 54 HD13 0.04 -0.03 0.13 -0.04 0.93 1.03 1n1fA1 LEU 54 HD23 0.03 -0.01 -0.03 -0.04 0.89 0.84 1n1fA1 ASP 55 H 0.01 0.12 -0.23 -0.55 8.40 7.75 1n1fA1 ASP 55 HA 0.03 0.05 0.56 -0.75 4.63 4.51 1n1fA1 ASP 55 HB2 0.05 0.08 0.11 -0.04 2.71 2.91 1n1fA1 ASP 55 HB3 0.06 -0.01 0.03 -0.04 2.70 2.75 1n1fA1 VAL 56 H 0.04 0.63 -0.17 -0.55 8.24 8.19 1n1fA1 VAL 56 HA 0.36 0.00 0.32 -0.75 4.13 4.06 1n1fA1 VAL 56 HB -0.11 0.07 0.00 -0.04 2.12 2.04 1n1fA1 VAL 56 HG13 -0.44 0.05 -0.22 -0.04 0.97 0.31 1n1fA1 VAL 56 HG23 -0.13 0.01 -0.26 -0.04 0.95 0.53 1n1fA1 CYS 57 H 0.04 0.51 -0.15 -0.55 8.50 8.35 1n1fA1 CYS 57 HA 0.16 0.08 0.46 -0.75 4.58 4.53 1n1fA1 CYS 57 HB2 0.04 0.05 0.16 -0.04 2.97 3.18 1n1fA1 CYS 57 HB3 0.05 -0.00 0.16 -0.04 2.97 3.14 1n1fA1 CYS 58 H 0.07 0.38 -0.20 -0.55 8.50 8.20 1n1fA1 CYS 58 HA 0.05 0.16 0.42 -0.75 4.58 4.45 1n1fA1 CYS 58 HB2 -0.01 0.18 -0.20 -0.04 2.97 2.89 1n1fA1 CYS 58 HB3 0.03 0.05 0.19 -0.04 2.97 3.19 1n1fA1 VAL 59 H 0.15 0.59 -0.16 -0.55 8.24 8.27 1n1fA1 VAL 59 HA 0.01 -0.00 0.36 -0.75 4.13 3.75 1n1fA1 VAL 59 HB 0.29 0.13 0.10 -0.04 2.12 2.60 1n1fA1 VAL 59 HG13 -0.45 -0.01 -0.15 -0.04 0.97 0.31 1n1fA1 VAL 59 HG23 0.00 -0.00 0.00 -0.04 0.95 0.91 1n1fA1 THR 60 H 0.34 0.57 -0.24 -0.55 8.28 8.40 1n1fA1 THR 60 HA 0.46 -0.00 0.40 -0.75 4.39 4.50 1n1fA1 THR 60 HB 0.25 0.13 0.17 -0.04 4.32 4.83 1n1fA1 THR 60 HG23 0.09 -0.02 -0.12 -0.04 1.22 1.12 1n1fA1 LYS 61 H 0.12 0.59 -0.12 -0.55 8.42 8.46 1n1fA1 LYS 61 HA 0.06 0.02 0.39 -0.75 4.32 4.03 1n1fA1 LYS 61 HB2 0.04 -0.05 0.07 -0.04 1.87 1.89 1n1fA1 LYS 61 HB3 0.06 0.04 0.10 -0.04 1.79 1.95 1n1fA1 LYS 61 HG2 0.06 0.18 0.22 -0.04 1.46 1.89 1n1fA1 LYS 61 HG3 0.04 -0.01 -0.02 -0.04 1.46 1.43 1n1fA1 LYS 61 HD2 0.03 -0.08 -0.03 -0.04 1.69 1.58 1n1fA1 LYS 61 HD3 0.04 0.03 -0.00 -0.04 1.68 1.70 1n1fA1 LYS 61 HE2 0.04 0.22 0.06 -0.04 2.99 3.28 1n1fA1 LYS 61 HE3 0.03 -0.11 0.04 -0.04 2.99 2.91 1n1fA1 ASN 62 H 0.06 0.45 -0.32 -0.55 8.53 8.17 1n1fA1 ASN 62 HA 0.04 0.04 0.35 -0.75 4.76 4.43 1n1fA1 ASN 62 HB2 -0.01 0.06 0.13 -0.04 2.88 3.02 1n1fA1 ASN 62 HB3 0.02 -0.08 0.00 -0.04 2.79 2.69 1n1fA1 ASN 62 HD21 -0.02 -0.07 -0.12 -0.04 7.03 6.77 1n1fA1 ASN 62 HD22 -0.03 -0.04 -0.09 -0.04 7.74 7.55 1n1fA1 LEU 63 H 0.07 0.68 -0.17 -0.55 8.37 8.40 1n1fA1 LEU 63 HA -0.02 -0.02 0.38 -0.75 4.35 3.94 1n1fA1 LEU 63 HB2 0.30 0.14 0.13 -0.04 1.64 2.16 1n1fA1 LEU 63 HB3 -0.02 -0.10 0.02 -0.04 1.64 1.50 1n1fA1 LEU 63 HG -0.11 0.23 0.08 -0.04 1.64 1.79 1n1fA1 LEU 63 HD13 -0.20 -0.02 -0.11 -0.04 0.93 0.55 1n1fA1 LEU 63 HD23 -0.23 -0.04 -0.03 -0.04 0.89 0.55 1n1fA1 LEU 64 H 0.06 0.61 -0.18 -0.55 8.37 8.31 1n1fA1 LEU 64 HA -0.18 0.00 0.45 -0.75 4.35 3.87 1n1fA1 LEU 64 HB2 0.02 0.16 0.16 -0.04 1.64 1.94 1n1fA1 LEU 64 HB3 0.01 -0.02 -0.03 -0.04 1.64 1.57 1n1fA1 LEU 64 HG -0.08 0.05 0.01 -0.04 1.64 1.59 1n1fA1 LEU 64 HD13 -0.39 -0.02 -0.01 -0.04 0.93 0.46 1n1fA1 LEU 64 HD23 -0.00 0.03 -0.18 -0.04 0.89 0.69 1n1fA1 ALA 65 H 0.04 0.47 -0.34 -0.55 8.40 8.02 1n1fA1 ALA 65 HA 0.04 0.01 0.28 -0.75 4.34 3.92 1n1fA1 ALA 65 HB3 0.04 0.05 0.06 -0.04 1.41 1.52 1n1fA1 PHE 66 H 0.10 0.55 -0.14 -0.55 8.34 8.29 1n1fA1 PHE 66 HA -0.16 0.01 0.42 -0.75 4.62 4.14 1n1fA1 PHE 66 HB2 -0.31 0.02 0.10 -0.04 3.15 2.92 1n1fA1 PHE 66 HB3 -0.33 0.16 0.21 -0.04 3.06 3.06 1n1fA1 PHE 66 HD2 -0.87 0.05 -0.02 -0.04 7.28 6.39 1n1fA1 PHE 66 HE2 -0.98 0.01 -0.07 -0.04 7.38 6.29 1n1fA1 PHE 66 HZ -0.29 0.01 -0.07 -0.04 7.32 6.93 1n1fA1 TYR 67 H -0.06 0.56 -0.31 -0.55 8.29 7.93 1n1fA1 TYR 67 HA -0.90 -0.08 0.42 -0.75 4.56 3.24 1n1fA1 TYR 67 HB2 -0.15 0.16 0.17 -0.04 3.06 3.20 1n1fA1 TYR 67 HB3 -0.93 -0.03 -0.04 -0.04 2.98 1.94 1n1fA1 TYR 67 HD2 -0.62 0.10 -0.02 -0.04 7.15 6.58 1n1fA1 TYR 67 HE2 -0.25 -0.01 -0.18 -0.04 6.85 6.37 1n1fA1 VAL 68 H -0.02 0.71 0.02 -0.55 8.24 8.40 1n1fA1 VAL 68 HA 0.28 0.01 0.36 -0.75 4.13 4.02 1n1fA1 VAL 68 HB 0.09 0.04 0.12 -0.04 2.12 2.33 1n1fA1 VAL 68 HG13 0.14 -0.01 -0.14 -0.04 0.97 0.92 1n1fA1 VAL 68 HG23 0.34 0.01 -0.02 -0.04 0.95 1.24 1n1fA1 ASP 69 H -0.06 0.65 -0.06 -0.55 8.40 8.38 1n1fA1 ASP 69 HA 0.01 0.12 0.55 -0.75 4.63 4.56 1n1fA1 ASP 69 HB2 -0.02 0.12 0.01 -0.04 2.71 2.78 1n1fA1 ASP 69 HB3 -0.01 -0.05 0.05 -0.04 2.70 2.65 1n1fA1 ARG 70 H -0.31 0.29 -0.36 -0.55 8.46 7.53 1n1fA1 ARG 70 HA -0.12 0.25 1.11 -0.75 4.34 4.83 1n1fA1 ARG 70 HB2 -0.77 0.17 0.26 -0.04 1.90 1.52 1n1fA1 ARG 70 HB3 -0.50 -0.06 0.04 -0.04 1.80 1.24 1n1fA1 ARG 70 HG2 -0.06 0.07 -0.17 -0.04 1.67 1.47 1n1fA1 ARG 70 HG3 -0.04 -0.00 -0.10 -0.04 1.67 1.49 1n1fA1 ARG 70 HD2 0.26 -0.03 -0.03 -0.04 3.22 3.38 1n1fA1 ARG 70 HD3 -0.10 -0.03 0.00 -0.04 3.22 3.05 1n1fA1 VAL 71 H -0.85 0.42 0.25 -0.55 8.24 7.50 1n1fA1 VAL 71 HA -0.14 -0.01 0.22 -0.75 4.13 3.45 1n1fA1 VAL 71 HB -0.67 0.04 0.18 -0.04 2.12 1.63 1n1fA1 VAL 71 HG13 0.01 -0.01 -0.11 -0.04 0.97 0.83 1n1fA1 VAL 71 HG23 -1.50 0.03 -0.04 -0.04 0.95 -0.60 1n1fA1 PHE 72 H -0.36 0.77 0.08 -0.55 8.34 8.28 1n1fA1 PHE 72 HA 0.04 0.00 0.44 -0.75 4.62 4.35 1n1fA1 PHE 72 HB2 0.01 0.19 0.04 -0.04 3.15 3.35 1n1fA1 PHE 72 HB3 0.01 -0.04 0.05 -0.04 3.06 3.05 1n1fA1 PHE 72 HD2 0.02 0.01 -0.06 -0.04 7.28 7.20 1n1fA1 PHE 72 HE2 -0.09 -0.02 -0.06 -0.04 7.38 7.17 1n1fA1 PHE 72 HZ -0.98 -0.02 -0.15 -0.04 7.32 6.13 1n1fA1 LYS 73 H 0.06 0.19 -0.60 -0.55 8.42 7.52 1n1fA1 LYS 73 HA 0.09 0.08 0.62 -0.75 4.32 4.36 1n1fA1 LYS 73 HB2 0.02 0.15 -0.10 -0.04 1.87 1.90 1n1fA1 LYS 73 HB3 0.04 -0.08 -0.09 -0.04 1.79 1.62 1n1fA1 LYS 73 HG2 0.05 -0.07 0.01 -0.04 1.46 1.41 1n1fA1 LYS 73 HG3 0.07 0.05 -0.08 -0.04 1.46 1.46 1n1fA1 LYS 73 HD2 0.01 0.41 0.07 -0.04 1.69 2.14 1n1fA1 LYS 73 HD3 0.03 -0.10 0.02 -0.04 1.68 1.58 1n1fA1 LYS 73 HE2 0.05 0.17 0.05 -0.04 2.99 3.23 1n1fA1 LYS 73 HE3 0.03 -0.06 0.04 -0.04 2.99 2.95 1n1fA1 ASP 74 H 0.08 0.43 -0.09 -0.55 8.40 8.28 1n1fA1 ASP 74 HA 0.10 0.08 0.53 -0.75 4.63 4.59 1n1fA1 ASP 74 HB2 0.15 0.05 0.04 -0.04 2.71 2.91 1n1fA1 ASP 74 HB3 0.08 -0.13 -0.06 -0.04 2.70 2.55 1n1fA1 HIS 75 H 0.23 0.37 -0.16 -0.55 8.41 8.31 1n1fA1 HIS 75 HA 0.15 0.03 0.80 -0.75 4.63 4.85 1n1fA1 HIS 75 HB2 0.12 -0.06 -0.07 -0.04 3.26 3.21 1n1fA1 HIS 75 HB3 0.13 0.05 0.03 -0.04 3.20 3.37 1n1fA1 HIS 75 HD2 0.06 -0.02 -0.25 -0.04 6.97 6.72 1n1fA1 HIS 75 HE1 0.04 -0.02 -0.04 -0.04 7.75 7.69 1n1fA1 GLN 76 H -0.28 0.15 0.17 -0.55 8.47 7.97 1n1fA1 GLN 76 HA -0.13 0.21 0.78 -0.75 4.36 4.47 1n1fA1 GLN 76 HB2 -0.10 0.07 -0.01 -0.04 2.15 2.06 1n1fA1 GLN 76 HB3 -0.22 -0.06 0.09 -0.04 2.02 1.79 1n1fA1 GLN 76 HG2 -0.11 -0.04 -0.21 -0.04 2.40 2.01 1n1fA1 GLN 76 HG3 -0.06 0.06 -0.02 -0.04 2.39 2.33 1n1fA1 GLN 76 HE21 -0.05 -0.02 -0.04 -0.04 6.97 6.82 1n1fA1 GLN 76 HE22 -0.06 0.00 -0.09 -0.04 7.69 7.50 1n1fA1 GLU 77 H -0.13 0.24 0.03 -0.55 8.60 8.20 1n1fA1 GLU 77 HA -0.17 0.23 0.93 -0.75 4.29 4.52 1n1fA1 GLU 77 HB2 0.06 0.06 -0.22 -0.04 2.09 1.95 1n1fA1 GLU 77 HB3 0.00 0.02 0.08 -0.04 1.99 2.05 1n1fA1 GLU 77 HG2 0.10 -0.02 -0.23 -0.04 2.34 2.14 1n1fA1 GLU 77 HG3 0.02 0.04 -0.20 -0.04 2.34 2.17 1n1fA1 PRO 78 HA -0.04 0.12 0.48 -0.51 4.44 4.50 1n1fA1 PRO 78 HB2 -0.03 0.01 0.03 -0.04 2.28 2.25 1n1fA1 PRO 78 HB3 -0.05 0.04 0.06 -0.04 2.02 2.03 1n1fA1 PRO 78 HG2 -0.02 -0.01 0.06 -0.04 2.03 2.01 1n1fA1 PRO 78 HG3 -0.05 0.06 0.06 -0.04 2.03 2.06 1n1fA1 PRO 78 HD2 -0.05 0.07 0.26 -0.04 3.68 3.92 1n1fA1 PRO 78 HD3 -0.11 0.28 0.07 -0.04 3.65 3.84 1n1fA1 ASN 79 H -0.00 0.11 -0.18 -0.55 8.53 7.91 1n1fA1 ASN 79 HA -0.01 0.24 0.72 -0.75 4.76 4.96 1n1fA1 ASN 79 HB2 0.00 0.09 0.07 -0.04 2.88 3.00 1n1fA1 ASN 79 HB3 0.01 -0.04 0.15 -0.04 2.79 2.87 1n1fA1 ASN 79 HD21 -0.01 0.03 0.02 -0.04 7.03 7.03 1n1fA1 ASN 79 HD22 -0.00 0.07 0.02 -0.04 7.74 7.79 1n1fA1 PRO 80 HA -0.01 0.11 0.37 -0.51 4.44 4.40 1n1fA1 PRO 80 HB2 -0.01 0.03 0.01 -0.04 2.28 2.27 1n1fA1 PRO 80 HB3 -0.01 0.09 0.11 -0.04 2.02 2.17 1n1fA1 PRO 80 HG2 -0.01 -0.05 0.12 -0.04 2.03 2.05 1n1fA1 PRO 80 HG3 -0.01 0.09 0.11 -0.04 2.03 2.18 1n1fA1 PRO 80 HD2 -0.01 0.03 0.31 -0.04 3.68 3.97 1n1fA1 PRO 80 HD3 -0.01 0.40 0.33 -0.04 3.65 4.33 1n1fA1 LYS 81 H -0.01 0.14 -0.15 -0.55 8.42 7.85 1n1fA1 LYS 81 HA -0.01 0.12 0.51 -0.75 4.32 4.18 1n1fA1 LYS 81 HB2 -0.01 0.03 0.09 -0.04 1.87 1.94 1n1fA1 LYS 81 HB3 -0.01 -0.01 0.07 -0.04 1.79 1.79 1n1fA1 LYS 81 HG2 -0.01 0.03 0.01 -0.04 1.46 1.44 1n1fA1 LYS 81 HG3 -0.02 0.03 -0.13 -0.04 1.46 1.30 1n1fA1 LYS 81 HD2 -0.02 -0.06 0.16 -0.04 1.69 1.73 1n1fA1 LYS 81 HD3 -0.01 0.01 0.06 -0.04 1.68 1.69 1n1fA1 LYS 81 HE2 -0.02 0.04 -0.01 -0.04 2.99 2.95 1n1fA1 LYS 81 HE3 -0.02 -0.01 0.01 -0.04 2.99 2.93 1n1fA1 ILE 82 H -0.00 0.11 -0.22 -0.55 8.25 7.58 1n1fA1 ILE 82 HA -0.01 0.09 0.43 -0.75 4.18 3.94 1n1fA1 ILE 82 HB 0.03 0.09 0.08 -0.04 1.89 2.06 1n1fA1 ILE 82 HG12 -0.00 0.04 0.02 -0.04 1.49 1.50 1n1fA1 ILE 82 HG13 0.00 -0.10 0.03 -0.04 1.21 1.10 1n1fA1 ILE 82 HG23 0.05 0.01 -0.10 -0.04 0.93 0.85 1n1fA1 ILE 82 HD13 0.02 0.01 0.01 -0.04 0.88 0.87 1n1fA1 LEU 83 H 0.00 0.49 -0.21 -0.55 8.37 8.11 1n1fA1 LEU 83 HA 0.01 0.03 0.31 -0.75 4.35 3.94 1n1fA1 LEU 83 HB2 0.00 0.07 0.00 -0.04 1.64 1.67 1n1fA1 LEU 83 HB3 -0.01 0.04 0.08 -0.04 1.64 1.71 1n1fA1 LEU 83 HG -0.03 -0.05 -0.13 -0.04 1.64 1.40 1n1fA1 LEU 83 HD13 -0.01 -0.02 0.03 -0.04 0.93 0.90 1n1fA1 LEU 83 HD23 -0.02 0.03 -0.02 -0.04 0.89 0.84 1n1fA1 ARG 84 H -0.02 0.48 -0.27 -0.55 8.46 8.11 1n1fA1 ARG 84 HA -0.03 0.01 0.35 -0.75 4.34 3.91 1n1fA1 ARG 84 HB2 -0.02 0.06 0.15 -0.04 1.90 2.04 1n1fA1 ARG 84 HB3 -0.02 0.13 0.19 -0.04 1.80 2.06 1n1fA1 ARG 84 HG2 -0.02 -0.02 -0.10 -0.04 1.67 1.48 1n1fA1 ARG 84 HG3 -0.02 -0.03 0.05 -0.04 1.67 1.63 1n1fA1 ARG 84 HD2 -0.01 -0.00 0.01 -0.04 3.22 3.17 1n1fA1 ARG 84 HD3 -0.01 -0.02 0.00 -0.04 3.22 3.15 1n1fA1 LYS 85 H -0.03 0.36 -0.29 -0.55 8.42 7.91 1n1fA1 LYS 85 HA -0.06 0.01 0.42 -0.75 4.32 3.93 1n1fA1 LYS 85 HB2 -0.03 0.06 0.12 -0.04 1.87 1.98 1n1fA1 LYS 85 HB3 -0.04 0.05 0.05 -0.04 1.79 1.81 1n1fA1 LYS 85 HG2 -0.03 0.22 0.11 -0.04 1.46 1.72 1n1fA1 LYS 85 HG3 -0.04 -0.01 0.02 -0.04 1.46 1.39 1n1fA1 LYS 85 HD2 -0.05 -0.04 0.07 -0.04 1.69 1.62 1n1fA1 LYS 85 HD3 -0.04 -0.07 -0.12 -0.04 1.68 1.40 1n1fA1 LYS 85 HE2 -0.03 0.00 0.01 -0.04 2.99 2.93 1n1fA1 LYS 85 HE3 -0.03 0.01 0.01 -0.04 2.99 2.94 1n1fA1 ILE 86 H -0.04 0.58 -0.06 -0.55 8.25 8.18 1n1fA1 ILE 86 HA -0.11 0.00 0.42 -0.75 4.18 3.73 1n1fA1 ILE 86 HB -0.05 0.11 0.07 -0.04 1.89 1.98 1n1fA1 ILE 86 HG12 0.02 -0.05 -0.01 -0.04 1.49 1.41 1n1fA1 ILE 86 HG13 0.01 0.22 0.06 -0.04 1.21 1.46 1n1fA1 ILE 86 HG23 -0.14 -0.01 -0.05 -0.04 0.93 0.69 1n1fA1 ILE 86 HD13 0.09 -0.02 -0.11 -0.04 0.88 0.80 1n1fA1 SER 87 H -0.10 0.60 -0.32 -0.55 8.46 8.09 1n1fA1 SER 87 HA -0.22 0.04 0.46 -0.75 4.49 4.02 1n1fA1 SER 87 HB2 -0.07 0.10 0.13 -0.04 3.95 4.07 1n1fA1 SER 87 HB3 -0.08 -0.07 0.04 -0.04 3.93 3.78 1n1fA1 SER 88 H -0.10 0.51 -0.13 -0.55 8.46 8.19 1n1fA1 SER 88 HA -0.03 0.02 0.49 -0.75 4.49 4.21 1n1fA1 SER 88 HB2 -0.04 0.02 0.14 -0.04 3.95 4.03 1n1fA1 SER 88 HB3 -0.10 0.19 0.23 -0.04 3.93 4.20 1n1fA1 ILE 89 H -0.18 0.50 -0.18 -0.55 8.25 7.84 1n1fA1 ILE 89 HA -0.15 -0.01 0.46 -0.75 4.18 3.72 1n1fA1 ILE 89 HB -0.31 0.17 0.13 -0.04 1.89 1.84 1n1fA1 ILE 89 HG12 -0.11 -0.05 0.05 -0.04 1.49 1.34 1n1fA1 ILE 89 HG13 -0.12 0.13 0.04 -0.04 1.21 1.22 1n1fA1 ILE 89 HG23 -0.59 -0.02 -0.11 -0.04 0.93 0.17 1n1fA1 ILE 89 HD13 0.02 -0.02 -0.11 -0.04 0.88 0.73 1n1fA1 ALA 90 H -0.39 0.46 -0.31 -0.55 8.40 7.60 1n1fA1 ALA 90 HA -0.44 -0.00 0.35 -0.75 4.34 3.49 1n1fA1 ALA 90 HB3 -0.67 0.05 0.11 -0.04 1.41 0.86 1n1fA1 ASN 91 H -0.10 0.64 -0.15 -0.55 8.53 8.37 1n1fA1 ASN 91 HA 0.05 0.02 0.50 -0.75 4.76 4.58 1n1fA1 ASN 91 HB2 -0.01 0.03 0.13 -0.04 2.88 2.99 1n1fA1 ASN 91 HB3 0.01 0.10 0.22 -0.04 2.79 3.09 1n1fA1 ASN 91 HD21 0.02 -0.02 -0.00 -0.04 7.03 6.98 1n1fA1 ASN 91 HD22 0.01 0.02 0.02 -0.04 7.74 7.76 1n1fA1 SER 92 H 0.08 0.56 -0.19 -0.55 8.46 8.36 1n1fA1 SER 92 HA 0.23 -0.01 0.35 -0.75 4.49 4.31 1n1fA1 SER 92 HB2 0.21 0.23 0.16 -0.04 3.95 4.51 1n1fA1 SER 92 HB3 0.30 -0.10 -0.01 -0.04 3.93 4.09 1n1fA1 PHE 93 H 0.36 0.45 -0.33 -0.55 8.34 8.27 1n1fA1 PHE 93 HA 0.14 0.00 0.44 -0.75 4.62 4.45 1n1fA1 PHE 93 HB2 0.25 0.17 0.18 -0.04 3.15 3.70 1n1fA1 PHE 93 HB3 0.18 -0.02 -0.02 -0.04 3.06 3.15 1n1fA1 PHE 93 HD2 0.07 -0.05 -0.05 -0.04 7.28 7.20 1n1fA1 PHE 93 HE2 -0.58 -0.04 -0.04 -0.04 7.38 6.68 1n1fA1 PHE 93 HZ -0.29 -0.03 -0.04 -0.04 7.32 6.91 1n1fA1 LEU 94 H 0.26 0.57 -0.11 -0.55 8.37 8.54 1n1fA1 LEU 94 HA 0.16 0.02 0.46 -0.75 4.35 4.23 1n1fA1 LEU 94 HB2 0.15 0.19 0.22 -0.04 1.64 2.16 1n1fA1 LEU 94 HB3 0.12 -0.06 0.05 -0.04 1.64 1.71 1n1fA1 LEU 94 HG 0.14 0.25 0.09 -0.04 1.64 2.08 1n1fA1 LEU 94 HD13 0.07 -0.02 -0.00 -0.04 0.93 0.94 1n1fA1 LEU 94 HD23 0.13 -0.02 0.01 -0.04 0.89 0.97 1n1fA1 TYR 95 H 0.28 0.43 -0.29 -0.55 8.29 8.17 1n1fA1 TYR 95 HA 0.05 0.02 0.36 -0.75 4.56 4.24 1n1fA1 TYR 95 HB2 0.07 0.04 0.08 -0.04 3.06 3.20 1n1fA1 TYR 95 HB3 0.09 0.15 0.16 -0.04 2.98 3.34 1n1fA1 TYR 95 HD2 0.04 -0.00 -0.04 -0.04 7.15 7.11 1n1fA1 TYR 95 HE2 0.02 0.05 -0.15 -0.04 6.85 6.73 1n1fA1 MET 96 H 0.17 0.58 -0.04 -0.55 8.47 8.64 1n1fA1 MET 96 HA -0.11 0.00 0.47 -0.75 4.52 4.13 1n1fA1 MET 96 HB2 0.02 0.09 0.20 -0.04 2.15 2.42 1n1fA1 MET 96 HB3 -0.05 -0.03 -0.00 -0.04 2.03 1.90 1n1fA1 MET 96 HG2 0.01 -0.05 0.06 -0.04 2.63 2.61 1n1fA1 MET 96 HG3 0.15 0.16 0.09 -0.04 2.56 2.91 1n1fA1 MET 96 HE3 -0.05 0.02 -0.13 -0.04 2.10 1.90 1n1fA1 GLN 97 H 0.05 0.57 -0.28 -0.55 8.47 8.26 1n1fA1 GLN 97 HA -0.00 0.00 0.42 -0.75 4.36 4.03 1n1fA1 GLN 97 HB2 0.05 0.15 0.13 -0.04 2.15 2.44 1n1fA1 GLN 97 HB3 0.03 -0.05 -0.00 -0.04 2.02 1.95 1n1fA1 GLN 97 HG2 0.04 -0.06 -0.00 -0.04 2.40 2.33 1n1fA1 GLN 97 HG3 0.07 0.22 0.04 -0.04 2.39 2.68 1n1fA1 GLN 97 HE21 0.06 -0.02 -0.10 -0.04 6.97 6.87 1n1fA1 GLN 97 HE22 0.05 -0.01 -0.12 -0.04 7.69 7.57 1n1fA1 LYS 98 H -0.03 0.43 -0.20 -0.55 8.42 8.07 1n1fA1 LYS 98 HA -0.02 0.00 0.43 -0.75 4.32 3.98 1n1fA1 LYS 98 HB2 0.02 0.03 0.14 -0.04 1.87 2.01 1n1fA1 LYS 98 HB3 -0.15 0.08 0.19 -0.04 1.79 1.87 1n1fA1 LYS 98 HG2 -0.04 -0.02 -0.09 -0.04 1.46 1.27 1n1fA1 LYS 98 HG3 0.01 -0.03 0.05 -0.04 1.46 1.45 1n1fA1 LYS 98 HD2 0.05 -0.03 -0.02 -0.04 1.69 1.65 1n1fA1 LYS 98 HD3 0.10 -0.01 -0.01 -0.04 1.68 1.71 1n1fA1 LYS 98 HE2 -0.04 0.02 -0.02 -0.04 2.99 2.91 1n1fA1 LYS 98 HE3 -0.06 0.01 -0.12 -0.04 2.99 2.78 1n1fA1 THR 99 H -0.28 0.79 -0.02 -0.55 8.28 8.23 1n1fA1 THR 99 HA -0.16 -0.04 0.36 -0.75 4.39 3.79 1n1fA1 THR 99 HB -0.24 0.07 0.23 -0.04 4.32 4.33 1n1fA1 THR 99 HG23 -0.11 -0.06 0.01 -0.04 1.22 1.03 1n1fA1 LEU 100 H -0.08 0.50 -0.24 -0.55 8.37 8.01 1n1fA1 LEU 100 HA -0.02 -0.06 0.35 -0.75 4.35 3.87 1n1fA1 LEU 100 HB2 -0.02 0.16 0.19 -0.04 1.64 1.92 1n1fA1 LEU 100 HB3 0.01 -0.01 -0.06 -0.04 1.64 1.54 1n1fA1 LEU 100 HG -0.03 0.01 -0.02 -0.04 1.64 1.55 1n1fA1 LEU 100 HD13 0.04 -0.02 -0.06 -0.04 0.93 0.85 1n1fA1 LEU 100 HD23 0.04 -0.02 0.06 -0.04 0.89 0.94 1n1fA1 ARG 101 H -0.02 0.51 -0.26 -0.55 8.46 8.13 1n1fA1 ARG 101 HA 0.00 -0.02 0.33 -0.75 4.34 3.90 1n1fA1 ARG 101 HB2 -0.01 0.16 0.25 -0.04 1.90 2.25 1n1fA1 ARG 101 HB3 -0.00 -0.03 0.01 -0.04 1.80 1.74 1n1fA1 ARG 101 HG2 0.01 -0.04 0.01 -0.04 1.67 1.61 1n1fA1 ARG 101 HG3 0.01 -0.02 0.04 -0.04 1.67 1.66 1n1fA1 ARG 101 HD2 0.01 0.02 0.04 -0.04 3.22 3.25 1n1fA1 ARG 101 HD3 0.01 -0.06 -0.00 -0.04 3.22 3.13 1n1fA1 GLN 102 H -0.03 0.39 -0.05 -0.55 8.47 8.24 1n1fA1 GLN 102 HA -0.01 -0.08 0.26 -0.75 4.36 3.78 1n1fA1 GLN 102 HB2 -0.03 0.22 0.13 -0.04 2.15 2.42 1n1fA1 GLN 102 HB3 -0.01 -0.10 0.01 -0.04 2.02 1.88 1n1fA1 GLN 102 HG2 -0.01 -0.09 0.04 -0.04 2.40 2.31 1n1fA1 GLN 102 HG3 -0.03 0.15 0.08 -0.04 2.39 2.55 1n1fA1 GLN 102 HE21 -0.03 -0.09 -0.01 -0.04 6.97 6.79 1n1fA1 GLN 102 HE22 -0.03 0.07 -0.00 -0.04 7.69 7.69 1n1fA1 CYS 103 H -0.01 0.31 -0.55 -0.55 8.50 7.70 1n1fA1 CYS 103 HA 0.00 -0.08 0.45 -0.75 4.58 4.19 1n1fA1 CYS 103 HB2 -0.01 0.16 0.21 -0.04 2.97 3.29 1n1fA1 CYS 103 HB3 0.01 -0.56 0.33 -0.04 2.97 2.71 1n1fA1 GLN 104 H 0.01 0.03 0.09 -0.55 8.47 8.06 1n1fA1 GLN 104 HA 0.02 -0.11 0.18 -0.75 4.36 3.69 1n1fA1 GLN 108 HA 0.02 -0.01 0.26 -0.75 4.36 3.87 1n1fA1 CYS 109 H 0.03 0.06 0.14 -0.55 8.50 8.18 1n1fA1 CYS 109 HA 0.04 -0.02 0.35 -0.75 4.58 4.20 1n1fA1 CYS 109 HB2 0.04 -0.05 -0.16 -0.04 2.97 2.75 1n1fA1 CYS 109 HB3 0.05 0.25 -0.01 -0.04 2.97 3.21 1n1fA1 HIS 110 H 0.13 -0.04 -0.21 -0.55 8.41 7.75 1n1fA1 HIS 110 HA 0.01 0.17 0.46 -0.75 4.63 4.52 1n1fA1 HIS 110 HB2 0.00 0.10 -0.01 -0.04 3.26 3.31 1n1fA1 HIS 110 HB3 0.00 -0.09 -0.01 -0.04 3.20 3.06 1n1fA1 HIS 110 HD2 -0.00 -0.07 -0.18 -0.04 6.97 6.67 1n1fA1 HIS 110 HE1 -0.00 0.02 0.00 -0.04 7.75 7.73 1n1fA1 CYS 111 H -0.51 0.19 0.10 -0.55 8.50 7.73 1n1fA1 CYS 111 HA -0.17 0.16 0.98 -0.75 4.58 4.79 1n1fA1 CYS 111 HB2 -0.18 0.01 0.16 -0.04 2.97 2.92 1n1fA1 CYS 111 HB3 -0.13 -0.04 -0.04 -0.04 2.97 2.71 1n1fA1 ARG 112 H -0.14 0.19 0.10 -0.55 8.46 8.05 1n1fA1 ARG 112 HA -0.10 0.15 0.47 -0.75 4.34 4.10 1n1fA1 ARG 112 HB2 -0.04 -0.01 0.14 -0.04 1.90 1.95 1n1fA1 ARG 112 HB3 -0.03 -0.11 0.08 -0.04 1.80 1.70 1n1fA1 ARG 112 HG2 0.01 0.03 0.06 -0.04 1.67 1.73 1n1fA1 ARG 112 HG3 0.02 0.07 -0.01 -0.04 1.67 1.71 1n1fA1 ARG 112 HD2 0.02 0.06 0.01 -0.04 3.22 3.27 1n1fA1 ARG 112 HD3 0.00 0.04 -0.01 -0.04 3.22 3.21 1n1fA1 GLN 113 H -0.03 0.21 0.17 -0.55 8.47 8.27 1n1fA1 GLN 113 HA -0.04 0.13 0.37 -0.75 4.36 4.07 1n1fA1 GLN 113 HB2 -0.01 0.05 0.17 -0.04 2.15 2.32 1n1fA1 GLN 113 HB3 -0.01 0.01 0.05 -0.04 2.02 2.02 1n1fA1 GLN 113 HG2 -0.01 0.05 0.02 -0.04 2.40 2.43 1n1fA1 GLN 113 HG3 -0.02 -0.01 -0.03 -0.04 2.39 2.29 1n1fA1 GLN 113 HE21 -0.03 0.06 -0.02 -0.04 6.97 6.94 1n1fA1 GLN 113 HE22 -0.03 -0.04 0.02 -0.04 7.69 7.61 1n1fA1 GLU 114 H -0.02 0.08 -0.25 -0.55 8.60 7.86 1n1fA1 GLU 114 HA -0.02 0.12 0.45 -0.75 4.29 4.08 1n1fA1 GLU 114 HB2 -0.01 0.05 0.08 -0.04 2.09 2.16 1n1fA1 GLU 114 HB3 -0.01 -0.06 0.07 -0.04 1.99 1.94 1n1fA1 GLU 114 HG2 0.00 0.05 -0.03 -0.04 2.34 2.32 1n1fA1 GLU 114 HG3 -0.00 -0.01 -0.31 -0.04 2.34 1.97 1n1fA1 ALA 115 H -0.03 0.16 -0.20 -0.55 8.40 7.78 1n1fA1 ALA 115 HA -0.01 0.08 0.41 -0.75 4.34 4.07 1n1fA1 ALA 115 HB3 -0.02 0.03 0.09 -0.04 1.41 1.47 1n1fA1 THR 116 H -0.05 0.51 -0.18 -0.55 8.28 8.01 1n1fA1 THR 116 HA -0.05 0.06 0.38 -0.75 4.39 4.03 1n1fA1 THR 116 HB -0.05 0.05 0.08 -0.04 4.32 4.36 1n1fA1 THR 116 HG23 -0.04 -0.00 -0.10 -0.04 1.22 1.03 1n1fA1 ASN 117 H -0.04 0.49 -0.25 -0.55 8.53 8.19 1n1fA1 ASN 117 HA -0.04 0.05 0.44 -0.75 4.76 4.46 1n1fA1 ASN 117 HB2 -0.03 0.06 0.15 -0.04 2.88 3.02 1n1fA1 ASN 117 HB3 -0.03 -0.02 0.01 -0.04 2.79 2.70 1n1fA1 ASN 117 HD21 -0.02 -0.05 -0.05 -0.04 7.03 6.87 1n1fA1 ASN 117 HD22 -0.02 -0.05 -0.06 -0.04 7.74 7.57 1n1fA1 ALA 118 H -0.04 0.49 -0.23 -0.55 8.40 8.07 1n1fA1 ALA 118 HA -0.06 -0.01 0.35 -0.75 4.34 3.87 1n1fA1 ALA 118 HB3 -0.06 0.04 0.10 -0.04 1.41 1.44 1n1fA1 THR 119 H -0.07 0.44 -0.41 -0.55 8.28 7.70 1n1fA1 THR 119 HA -0.14 0.01 0.39 -0.75 4.39 3.89 1n1fA1 THR 119 HB -0.04 0.19 0.14 -0.04 4.32 4.57 1n1fA1 THR 119 HG23 0.02 -0.02 -0.15 -0.04 1.22 1.03 1n1fA1 ARG 120 H -0.04 0.52 -0.06 -0.55 8.46 8.33 1n1fA1 ARG 120 HA 0.02 0.00 0.49 -0.75 4.34 4.10 1n1fA1 ARG 120 HB2 -0.04 0.08 0.16 -0.04 1.90 2.06 1n1fA1 ARG 120 HB3 -0.03 -0.04 0.03 -0.04 1.80 1.72 1n1fA1 ARG 120 HG2 -0.07 -0.04 0.02 -0.04 1.67 1.55 1n1fA1 ARG 120 HG3 -0.05 0.20 0.07 -0.04 1.67 1.85 1n1fA1 ARG 120 HD2 -0.04 -0.02 -0.04 -0.04 3.22 3.08 1n1fA1 ARG 120 HD3 -0.04 -0.01 -0.02 -0.04 3.22 3.11 1n1fA1 VAL 121 H -0.06 0.55 -0.29 -0.55 8.24 7.89 1n1fA1 VAL 121 HA -0.05 0.03 0.40 -0.75 4.13 3.76 1n1fA1 VAL 121 HB -0.09 0.19 0.15 -0.04 2.12 2.32 1n1fA1 VAL 121 HG13 -0.07 -0.02 -0.09 -0.04 0.97 0.76 1n1fA1 VAL 121 HG23 -0.05 0.05 0.02 -0.04 0.95 0.93 1n1fA1 ILE 122 H -0.16 0.34 -0.24 -0.55 8.25 7.64 1n1fA1 ILE 122 HA -0.21 0.16 0.50 -0.75 4.18 3.88 1n1fA1 ILE 122 HB -0.46 0.19 0.17 -0.04 1.89 1.76 1n1fA1 ILE 122 HG12 -0.28 -0.01 0.11 -0.04 1.49 1.27 1n1fA1 ILE 122 HG13 -0.23 -0.03 0.10 -0.04 1.21 1.01 1n1fA1 ILE 122 HG23 -1.08 -0.02 -0.20 -0.04 0.93 -0.41 1n1fA1 ILE 122 HD13 -0.33 -0.01 -0.02 -0.04 0.88 0.48 1n1fA1 HIS 123 H -0.09 0.39 -0.07 -0.55 8.41 8.10 1n1fA1 HIS 123 HA -0.12 0.01 0.39 -0.75 4.63 4.15 1n1fA1 HIS 123 HB2 -0.10 0.06 0.17 -0.04 3.26 3.36 1n1fA1 HIS 123 HB3 -0.05 -0.01 0.03 -0.04 3.20 3.13 1n1fA1 HIS 123 HD2 -0.17 0.14 -0.07 -0.04 6.97 6.82 1n1fA1 HIS 123 HE1 0.03 0.02 -0.03 -0.04 7.75 7.73 1n1fA1 ASP 124 H 0.00 0.64 -0.28 -0.55 8.40 8.22 1n1fA1 ASP 124 HA 0.02 0.01 0.38 -0.75 4.63 4.29 1n1fA1 ASP 124 HB2 -0.03 0.13 0.20 -0.04 2.71 2.97 1n1fA1 ASP 124 HB3 -0.02 -0.06 0.00 -0.04 2.70 2.58 1n1fA1 ASN 125 H -0.05 0.55 -0.03 -0.55 8.53 8.46 1n1fA1 ASN 125 HA -0.04 0.01 0.47 -0.75 4.76 4.45 1n1fA1 ASN 125 HB2 -0.06 0.08 0.27 -0.04 2.88 3.12 1n1fA1 ASN 125 HB3 -0.05 -0.08 0.08 -0.04 2.79 2.70 1n1fA1 ASN 125 HD21 -0.07 -0.17 0.01 -0.04 7.03 6.76 1n1fA1 ASN 125 HD22 -0.08 0.30 0.22 -0.04 7.74 8.14 1n1fA1 TYR 126 H 0.07 0.60 -0.15 -0.55 8.29 8.26 1n1fA1 TYR 126 HA -0.02 -0.05 0.37 -0.75 4.56 4.10 1n1fA1 TYR 126 HB2 -0.02 0.01 0.10 -0.04 3.06 3.12 1n1fA1 TYR 126 HB3 0.03 0.16 0.16 -0.04 2.98 3.28 1n1fA1 TYR 126 HD2 0.11 0.02 -0.14 -0.04 7.15 7.10 1n1fA1 TYR 126 HE2 -0.10 0.00 -0.17 -0.04 6.85 6.55 1n1fA1 ASP 127 H 0.13 0.59 -0.14 -0.55 8.40 8.43 1n1fA1 ASP 127 HA 0.05 0.05 0.38 -0.75 4.63 4.36 1n1fA1 ASP 127 HB2 0.05 0.07 0.12 -0.04 2.71 2.91 1n1fA1 ASP 127 HB3 0.04 -0.07 0.11 -0.04 2.70 2.74 1n1fA1 GLN 128 H -0.04 0.35 -0.75 -0.55 8.47 7.48 1n1fA1 GLN 128 HA -0.07 -0.01 0.39 -0.75 4.36 3.91 1n1fA1 GLN 128 HB2 -0.09 0.30 0.20 -0.04 2.15 2.51 1n1fA1 GLN 128 HB3 -0.18 -0.09 -0.09 -0.04 2.02 1.63 1n1fA1 GLN 128 HG2 -0.11 -0.07 0.02 -0.04 2.40 2.20 1n1fA1 GLN 128 HG3 -0.11 -0.07 0.05 -0.04 2.39 2.23 1n1fA1 GLN 128 HE21 -0.04 -0.06 -0.07 -0.04 6.97 6.77 1n1fA1 GLN 128 HE22 -0.06 -0.05 -0.03 -0.04 7.69 7.51 1n1fA1 LEU 129 H -0.15 0.39 -0.18 -0.55 8.37 7.88 1n1fA1 LEU 129 HA -0.15 0.15 0.86 -0.75 4.35 4.45 1n1fA1 LEU 129 HB2 -0.19 0.09 0.01 -0.04 1.64 1.51 1n1fA1 LEU 129 HB3 -0.06 -0.12 0.03 -0.04 1.64 1.45 1n1fA1 LEU 129 HG -0.04 -0.08 -0.10 -0.04 1.64 1.37 1n1fA1 LEU 129 HD13 -0.63 -0.02 -0.19 -0.04 0.93 0.04 1n1fA1 LEU 129 HD23 -0.14 0.03 -0.03 -0.04 0.89 0.71 1n1fA1 GLU 130 H -0.01 0.08 0.15 -0.55 8.60 8.28 1n1fA1 GLU 130 HA -0.05 0.11 0.50 -0.75 4.29 4.10 1n1fA1 GLU 130 HB2 0.03 0.10 0.18 -0.04 2.09 2.36 1n1fA1 GLU 130 HB3 0.03 -0.13 0.12 -0.04 1.99 1.97 1n1fA1 GLU 130 HG2 -0.01 0.07 0.14 -0.04 2.34 2.50 1n1fA1 GLU 130 HG3 0.04 0.07 0.08 -0.04 2.34 2.48 1n1fA1 VAL 131 H -0.13 0.15 0.20 -0.55 8.24 7.92 1n1fA1 VAL 131 HA -0.24 0.20 0.31 -0.75 4.13 3.65 1n1fA1 VAL 131 HB -0.14 0.05 0.18 -0.04 2.12 2.16 1n1fA1 VAL 131 HG13 -0.54 0.01 0.01 -0.04 0.97 0.41 1n1fA1 VAL 131 HG23 -0.05 0.02 -0.00 -0.04 0.95 0.88 1n1fA1 HIS 132 H -0.25 0.10 -0.04 -0.55 8.41 7.67 1n1fA1 HIS 132 HA 0.05 0.19 0.55 -0.75 4.63 4.67 1n1fA1 HIS 132 HB2 0.02 -0.04 0.10 -0.04 3.26 3.31 1n1fA1 HIS 132 HB3 0.04 0.04 0.09 -0.04 3.20 3.33 1n1fA1 HIS 132 HD2 0.01 -0.03 0.07 -0.04 6.97 6.97 1n1fA1 HIS 132 HE1 0.00 0.07 0.04 -0.04 7.75 7.82 1n1fA1 ALA 133 H 0.05 0.09 -0.28 -0.55 8.40 7.70 1n1fA1 ALA 133 HA 0.08 0.11 0.49 -0.75 4.34 4.26 1n1fA1 ALA 133 HB3 0.10 0.02 0.08 -0.04 1.41 1.56 1n1fA1 ALA 134 H -0.15 0.56 -0.24 -0.55 8.40 8.02 1n1fA1 ALA 134 HA -0.19 0.00 0.42 -0.75 4.34 3.82 1n1fA1 ALA 134 HB3 -0.93 0.04 0.05 -0.04 1.41 0.53 1n1fA1 ALA 135 H -0.08 0.52 -0.21 -0.55 8.40 8.08 1n1fA1 ALA 135 HA 0.17 -0.01 0.33 -0.75 4.34 4.07 1n1fA1 ALA 135 HB3 0.18 0.05 -0.00 -0.04 1.41 1.60 1n1fA1 ILE 136 H 0.10 0.62 -0.07 -0.55 8.25 8.35 1n1fA1 ILE 136 HA -0.10 0.02 0.41 -0.75 4.18 3.75 1n1fA1 ILE 136 HB 0.16 0.04 0.12 -0.04 1.89 2.18 1n1fA1 ILE 136 HG12 0.04 0.10 -0.05 -0.04 1.49 1.54 1n1fA1 ILE 136 HG13 -0.08 -0.09 0.08 -0.04 1.21 1.08 1n1fA1 ILE 136 HG23 0.08 0.01 -0.03 -0.04 0.93 0.95 1n1fA1 ILE 136 HD13 0.17 -0.00 0.01 -0.04 0.88 1.02 1n1fA1 LYS 137 H 0.05 0.53 -0.35 -0.55 8.42 8.09 1n1fA1 LYS 137 HA 0.08 0.05 0.35 -0.75 4.32 4.05 1n1fA1 LYS 137 HB2 0.09 -0.02 0.12 -0.04 1.87 2.01 1n1fA1 LYS 137 HB3 0.05 0.14 0.15 -0.04 1.79 2.09 1n1fA1 LYS 137 HG2 0.08 -0.11 -0.20 -0.04 1.46 1.20 1n1fA1 LYS 137 HG3 0.09 -0.01 0.01 -0.04 1.46 1.52 1n1fA1 LYS 137 HD2 0.15 -0.13 -0.05 -0.04 1.69 1.62 1n1fA1 LYS 137 HD3 0.07 0.02 -0.07 -0.04 1.68 1.65 1n1fA1 LYS 137 HE2 0.09 -0.00 -0.13 -0.04 2.99 2.91 1n1fA1 LYS 137 HE3 0.07 -0.25 -0.13 -0.04 2.99 2.63 1n1fA1 SER 138 H 0.09 0.64 -0.17 -0.55 8.46 8.48 1n1fA1 SER 138 HA 0.15 -0.08 0.39 -0.75 4.49 4.20 1n1fA1 SER 138 HB2 0.06 0.12 0.14 -0.04 3.95 4.22 1n1fA1 SER 138 HB3 -0.08 -0.09 -0.01 -0.04 3.93 3.71 1n1fA1 LEU 139 H 0.09 0.57 -0.28 -0.55 8.37 8.20 1n1fA1 LEU 139 HA 0.19 -0.03 0.34 -0.75 4.35 4.10 1n1fA1 LEU 139 HB2 -0.01 0.22 0.18 -0.04 1.64 1.99 1n1fA1 LEU 139 HB3 0.04 0.02 -0.05 -0.04 1.64 1.61 1n1fA1 LEU 139 HG 0.03 -0.06 -0.04 -0.04 1.64 1.53 1n1fA1 LEU 139 HD13 0.22 -0.01 -0.04 -0.04 0.93 1.06 1n1fA1 LEU 139 HD23 -0.39 0.01 -0.12 -0.04 0.89 0.35 1n1fA1 GLY 140 H 0.12 0.52 -0.36 -0.55 8.43 8.17 1n1fA1 GLY 140 HA2 0.35 -0.02 0.43 -0.51 4.01 4.25 1n1fA1 GLY 140 HA3 0.16 0.08 0.28 -0.51 4.01 4.02 1n1fA1 GLU 141 H 0.14 0.45 -0.42 -0.55 8.60 8.23 1n1fA1 GLU 141 HA 0.12 0.09 0.78 -0.75 4.29 4.53 1n1fA1 GLU 141 HB2 0.15 0.14 0.15 -0.04 2.09 2.49 1n1fA1 GLU 141 HB3 0.12 -0.16 0.19 -0.04 1.99 2.10 1n1fA1 GLU 141 HG2 0.09 0.03 0.03 -0.04 2.34 2.45 1n1fA1 GLU 141 HG3 0.11 0.26 -0.01 -0.04 2.34 2.66 1n1fA1 LEU 142 H -0.13 0.51 -0.43 -0.55 8.37 7.78 1n1fA1 LEU 142 HA -0.05 -0.00 0.45 -0.75 4.35 3.99 1n1fA1 LEU 142 HB2 -1.61 0.13 0.10 -0.04 1.64 0.22 1n1fA1 LEU 142 HB3 -0.76 -0.08 -0.02 -0.04 1.64 0.75 1n1fA1 LEU 142 HG -0.21 0.10 0.11 -0.04 1.64 1.60 1n1fA1 LEU 142 HD13 -0.20 0.02 0.04 -0.04 0.93 0.74 1n1fA1 LEU 142 HD23 -0.43 -0.03 0.01 -0.04 0.89 0.40 1n1fA1 ASP 143 H -0.11 0.26 -0.39 -0.55 8.40 7.62 1n1fA1 ASP 143 HA 0.04 0.04 0.45 -0.75 4.63 4.40 1n1fA1 ASP 143 HB2 0.15 0.01 0.03 -0.04 2.71 2.86 1n1fA1 ASP 143 HB3 0.34 0.01 0.06 -0.04 2.70 3.07 1n1fA1 VAL 144 H 0.10 0.27 -0.16 -0.55 8.24 7.90 1n1fA1 VAL 144 HA 0.11 0.06 0.38 -0.75 4.13 3.93 1n1fA1 VAL 144 HB 0.12 0.10 0.15 -0.04 2.12 2.45 1n1fA1 VAL 144 HG13 0.09 0.00 -0.15 -0.04 0.97 0.87 1n1fA1 VAL 144 HG23 0.09 -0.01 0.03 -0.04 0.95 1.01 1n1fA1 PHE 145 H 0.24 0.42 -0.13 -0.55 8.34 8.32 1n1fA1 PHE 145 HA 0.13 0.04 0.47 -0.75 4.62 4.51 1n1fA1 PHE 145 HB2 0.16 -0.01 0.06 -0.04 3.15 3.32 1n1fA1 PHE 145 HB3 0.02 0.09 0.16 -0.04 3.06 3.29 1n1fA1 PHE 145 HD2 0.06 -0.00 -0.05 -0.04 7.28 7.25 1n1fA1 PHE 145 HE2 -0.28 0.00 -0.06 -0.04 7.38 7.00 1n1fA1 PHE 145 HZ -0.20 0.03 -0.08 -0.04 7.32 7.04 1n1fA1 LEU 146 H 0.10 0.77 -0.03 -0.55 8.37 8.67 1n1fA1 LEU 146 HA -0.15 -0.01 0.36 -0.75 4.35 3.80 1n1fA1 LEU 146 HB2 0.05 0.06 0.11 -0.04 1.64 1.81 1n1fA1 LEU 146 HB3 0.04 -0.07 0.03 -0.04 1.64 1.60 1n1fA1 LEU 146 HG 0.10 0.27 0.10 -0.04 1.64 2.06 1n1fA1 LEU 146 HD13 0.04 -0.03 -0.13 -0.04 0.93 0.78 1n1fA1 LEU 146 HD23 0.17 -0.02 -0.05 -0.04 0.89 0.94 1n1fA1 ALA 147 H 0.07 0.61 -0.18 -0.55 8.40 8.36 1n1fA1 ALA 147 HA 0.03 -0.01 0.43 -0.75 4.34 4.04 1n1fA1 ALA 147 HB3 0.08 0.03 0.10 -0.04 1.41 1.58 1n1fA1 TRP 148 H 0.20 0.43 -0.26 -0.55 7.97 7.80 1n1fA1 TRP 148 HA -0.04 0.05 0.42 -0.75 4.62 4.30 1n1fA1 TRP 148 HB2 -0.01 0.12 0.18 -0.04 3.23 3.48 1n1fA1 TRP 148 HB3 -0.11 0.04 0.19 -0.04 3.23 3.31 1n1fA1 TRP 148 HD1 -0.01 0.14 0.10 -0.04 7.22 7.41 1n1fA1 TRP 148 HE1 -0.01 0.10 0.06 -0.04 10.20 10.30 1n1fA1 TRP 148 HE3 -0.19 0.06 -0.18 -0.04 7.59 7.24 1n1fA1 TRP 148 HZ2 -0.01 -0.06 -0.08 -0.04 7.44 7.25 1n1fA1 TRP 148 HZ3 0.08 -0.04 -0.11 -0.04 7.13 7.02 1n1fA1 TRP 148 HH2 0.05 0.03 -0.01 -0.04 7.19 7.22 1n1fA1 ILE 149 H -0.06 0.52 -0.11 -0.55 8.25 8.05 1n1fA1 ILE 149 HA -0.15 0.01 0.31 -0.75 4.18 3.61 1n1fA1 ILE 149 HB -0.23 0.07 0.14 -0.04 1.89 1.83 1n1fA1 ILE 149 HG12 -1.01 0.15 -0.01 -0.04 1.49 0.58 1n1fA1 ILE 149 HG13 -0.59 -0.07 -0.06 -0.04 1.21 0.45 1n1fA1 ILE 149 HG23 -0.18 -0.01 -0.23 -0.04 0.93 0.46 1n1fA1 ILE 149 HD13 -0.02 -0.01 -0.05 -0.04 0.88 0.76 1n1fA1 ASN 150 H -0.08 0.64 -0.16 -0.55 8.53 8.39 1n1fA1 ASN 150 HA -0.05 -0.00 0.34 -0.75 4.76 4.30 1n1fA1 ASN 150 HB2 -0.02 0.12 0.22 -0.04 2.88 3.16 1n1fA1 ASN 150 HB3 -0.03 -0.03 -0.04 -0.04 2.79 2.65 1n1fA1 ASN 150 HD21 0.02 -0.13 -0.04 -0.04 7.03 6.84 1n1fA1 ASN 150 HD22 -0.01 0.07 0.05 -0.04 7.74 7.81 1n1fA1 LYS 151 H -0.14 0.47 -0.20 -0.55 8.42 7.99 1n1fA1 LYS 151 HA -0.10 -0.01 0.45 -0.75 4.32 3.91 1n1fA1 LYS 151 HB2 -0.26 0.08 0.01 -0.04 1.87 1.66 1n1fA1 LYS 151 HB3 -0.12 -0.10 0.08 -0.04 1.79 1.61 1n1fA1 LYS 151 HG2 -0.04 -0.12 0.06 -0.04 1.46 1.31 1n1fA1 LYS 151 HG3 -0.06 0.56 0.16 -0.04 1.46 2.09 1n1fA1 LYS 151 HD2 -0.02 -0.00 -0.01 -0.04 1.69 1.61 1n1fA1 LYS 151 HD3 -0.01 -0.08 -0.00 -0.04 1.68 1.54 1n1fA1 LYS 151 HE2 0.06 -0.05 -0.04 -0.04 2.99 2.91 1n1fA1 LYS 151 HE3 0.04 -0.06 -0.07 -0.04 2.99 2.86 1n1fA1 ASN 152 H -0.40 0.38 -0.27 -0.55 8.53 7.69 1n1fA1 ASN 152 HA -0.34 0.18 1.00 -0.75 4.76 4.84 1n1fA1 ASN 152 HB2 -1.07 0.06 0.07 -0.04 2.88 1.90 1n1fA1 ASN 152 HB3 -0.72 -0.14 0.13 -0.04 2.79 2.02 1n1fA1 ASN 152 HD21 -0.91 -0.05 0.03 -0.04 7.03 6.05 1n1fA1 ASN 152 HD22 -1.76 0.51 0.13 -0.04 7.74 6.58 1n1fA1 HIS 153 H -0.12 0.43 -0.17 -0.55 8.41 8.01 1n1fA1 HIS 153 HA -0.11 0.08 0.93 -0.75 4.63 4.77 1n1fA1 HIS 153 HB2 -0.13 0.09 -0.13 -0.04 3.26 3.05 1n1fA1 HIS 153 HB3 -0.08 0.00 -0.16 -0.04 3.20 2.92 1n1fA1 HIS 153 HD2 -0.34 0.01 -0.07 -0.04 6.97 6.52 1n1fA1 HIS 153 HE1 -0.03 -0.02 -0.04 -0.04 7.75 7.63 1n1fA1 GLU 154 H 0.04 1.02 0.37 -0.55 8.60 9.49 1n1fA1 GLU 154 HA -0.01 0.05 0.58 -0.75 4.29 4.17 1n1fA1 GLU 154 HB2 0.02 -0.09 0.28 -0.04 2.09 2.26 1n1fA1 GLU 154 HB3 0.00 -0.04 0.08 -0.04 1.99 1.99 1n1fA1 GLU 154 HG2 -0.01 0.06 -0.04 -0.04 2.34 2.31 1n1fA1 GLU 154 HG3 0.00 -0.10 -0.07 -0.04 2.34 2.13 1n1fA1 VAL 155 H 0.01 0.31 0.21 -0.55 8.24 8.21 1n1fA1 VAL 155 HA 0.01 0.17 0.80 -0.75 4.13 4.37 1n1fA1 VAL 155 HB 0.01 -0.03 -0.00 -0.04 2.12 2.06 1n1fA1 VAL 155 HG13 -0.03 -0.01 -0.33 -0.04 0.97 0.57 1n1fA1 VAL 155 HG23 -0.00 0.04 -0.06 -0.04 0.95 0.89 1n1fA1 MET 156 H 0.03 0.46 0.28 -0.55 8.47 8.69 1n1fA1 MET 156 HA 0.02 0.10 0.76 -0.75 4.52 4.64 1n1fA1 MET 156 HB2 0.03 0.16 0.15 -0.04 2.15 2.45 1n1fA1 MET 156 HB3 0.05 0.17 0.09 -0.04 2.03 2.30 1n1fA1 MET 156 HG2 0.04 -0.17 -0.20 -0.04 2.63 2.26 1n1fA1 MET 156 HG3 0.02 -0.02 0.04 -0.04 2.56 2.56 1n1fA1 MET 156 HE3 0.06 0.11 -0.24 -0.04 2.10 1.98 1n1fA1 SER 157 H 0.03 0.30 0.21 -0.55 8.46 8.45 1n1fA1 SER 157 HA 0.09 -0.09 0.86 -0.75 4.49 4.60 1n1fA1 SER 157 HB2 0.05 0.16 -0.09 -0.04 3.95 4.02 1n1fA1 SER 157 HB3 0.02 0.09 0.12 -0.04 3.93 4.12 1n1fA1 SER 158 H 0.12 0.05 0.08 -0.55 8.46 8.16 1n1fA1 SER 158 HA -0.00 0.25 0.76 -0.75 4.49 4.75 1n1fA1 SER 158 HB2 0.04 0.08 0.16 -0.04 3.95 4.19 1n1fA1 SER 158 HB3 0.06 0.02 0.04 -0.04 3.93 4.01 1n1fA1 ALA 159 H -0.10 -0.04 -0.41 -0.55 8.40 7.31 1n1fA1 ALA 159 HA -1.15 0.09 0.17 -0.75 4.34 2.70 1n1fA1 ALA 159 HB3 -0.16 0.02 0.01 -0.04 1.41 1.24