============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. TYR 5 0.840 40.281 62.594 4.739 -99.200 -91.000 PHE 8 1.000 38.686 67.708 10.867 -99.200 -91.000 PHE 16 1.000 42.551 52.555 17.267 -99.200 -91.000 PHE 28 1.000 39.172 64.116 15.466 -99.200 -91.000 PHE 36 1.000 30.749 73.404 15.227 -99.200 -91.000 HIS 73 0.900 33.579 69.776 19.355 -99.200 -91.000 TYR 77 0.840 35.013 75.879 17.273 -99.200 -91.000 HIS 87 0.900 34.952 65.055 24.756 -99.200 -91.000 HIS 89 0.900 35.863 60.112 25.980 -99.200 -91.000 PHE 98 1.000 35.945 59.324 38.054 -99.200 -91.000 HIS 99 0.900 41.026 59.444 43.139 -99.200 -91.000 HIS 112 0.900 55.780 76.284 26.786 -99.200 -91.000 TYR 113 0.840 53.625 72.943 24.299 -99.200 -91.000 HIS 142 0.900 41.640 77.536 33.163 -99.200 -91.000 HIS 150 0.900 32.018 62.433 28.345 -99.200 -91.000 PHE 153 1.000 35.034 68.825 25.754 -99.200 -91.000 TYR 169 0.840 47.864 64.280 18.168 -99.200 -91.000 TYR 184 0.840 53.371 55.719 34.426 -99.200 -91.000 HIS 185 0.900 56.044 62.376 41.973 -99.200 -91.000 TRP 188 1.040 59.985 55.564 42.811 -99.200 -91.000 TRP6 188 1.020 61.077 53.780 41.714 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fk5A1 ARG 2 HA 0.05 -0.01 0.22 -0.75 4.34 3.84 2fk5A1 ARG 2 HB2 0.01 0.02 0.08 -0.04 1.90 1.97 2fk5A1 ARG 2 HB3 0.01 0.02 -0.09 -0.04 1.80 1.70 2fk5A1 ARG 2 HG2 0.00 0.02 0.03 -0.04 1.67 1.69 2fk5A1 ARG 2 HG3 -0.01 0.06 -0.00 -0.04 1.67 1.68 2fk5A1 ARG 2 HD2 0.02 -0.11 0.03 -0.04 3.22 3.13 2fk5A1 ARG 2 HD3 -0.01 0.06 -0.02 -0.04 3.22 3.20 2fk5A1 ALA 3 H 0.04 0.25 0.11 -0.55 8.40 8.25 2fk5A1 ALA 3 HA 0.14 0.06 0.37 -0.75 4.34 4.16 2fk5A1 ALA 3 HB3 0.06 0.03 0.10 -0.04 1.41 1.56 2fk5A1 ARG 4 H 0.06 0.17 -0.17 -0.55 8.46 7.97 2fk5A1 ARG 4 HA 0.05 0.09 0.41 -0.75 4.34 4.13 2fk5A1 ARG 4 HB2 0.04 0.04 0.08 -0.04 1.90 2.02 2fk5A1 ARG 4 HB3 0.05 0.01 0.04 -0.04 1.80 1.86 2fk5A1 ARG 4 HG2 0.04 -0.04 -0.20 -0.04 1.67 1.43 2fk5A1 ARG 4 HG3 0.02 0.02 0.03 -0.04 1.67 1.70 2fk5A1 ARG 4 HD2 0.02 0.04 -0.00 -0.04 3.22 3.23 2fk5A1 ARG 4 HD3 0.03 0.00 -0.03 -0.04 3.22 3.18 2fk5A1 LEU 5 H 0.09 0.20 -0.25 -0.55 8.37 7.86 2fk5A1 LEU 5 HA 0.15 -0.01 0.44 -0.75 4.35 4.17 2fk5A1 LEU 5 HB2 0.11 -0.04 0.08 -0.04 1.64 1.76 2fk5A1 LEU 5 HB3 0.12 0.15 0.10 -0.04 1.64 1.96 2fk5A1 LEU 5 HG 0.34 0.02 -0.21 -0.04 1.64 1.76 2fk5A1 LEU 5 HD13 0.26 -0.03 -0.06 -0.04 0.93 1.07 2fk5A1 LEU 5 HD23 0.15 0.02 -0.04 -0.04 0.89 0.98 2fk5A1 TYR 6 H 0.20 0.76 -0.08 -0.55 8.29 8.62 2fk5A1 TYR 6 HA 0.03 0.02 0.33 -0.75 4.56 4.19 2fk5A1 TYR 6 HB2 -0.03 -0.02 0.02 -0.04 3.06 2.99 2fk5A1 TYR 6 HB3 0.02 0.12 0.13 -0.04 2.98 3.21 2fk5A1 TYR 6 HD2 -0.01 0.01 -0.09 -0.04 7.15 7.02 2fk5A1 TYR 6 HE2 0.02 -0.01 -0.33 -0.04 6.85 6.49 2fk5A1 ALA 7 H 0.05 0.56 -0.24 -0.55 8.40 8.22 2fk5A1 ALA 7 HA -0.34 0.02 0.38 -0.75 4.34 3.64 2fk5A1 ALA 7 HB3 -0.02 0.06 0.11 -0.04 1.41 1.52 2fk5A1 ALA 8 H 0.03 0.45 -0.20 -0.55 8.40 8.14 2fk5A1 ALA 8 HA -0.08 0.00 0.39 -0.75 4.34 3.90 2fk5A1 ALA 8 HB3 0.01 0.03 0.12 -0.04 1.41 1.53 2fk5A1 PHE 9 H 0.32 0.49 -0.21 -0.55 8.34 8.39 2fk5A1 PHE 9 HA 0.13 0.00 0.38 -0.75 4.62 4.38 2fk5A1 PHE 9 HB2 0.07 0.13 0.11 -0.04 3.15 3.42 2fk5A1 PHE 9 HB3 0.22 -0.02 -0.13 -0.04 3.06 3.09 2fk5A1 PHE 9 HD2 0.15 0.16 -0.05 -0.04 7.28 7.50 2fk5A1 PHE 9 HE2 0.13 0.05 -0.11 -0.04 7.38 7.40 2fk5A1 PHE 9 HZ 0.16 0.04 -0.07 -0.04 7.32 7.41 2fk5A1 ARG 10 H -0.15 0.68 -0.11 -0.55 8.46 8.32 2fk5A1 ARG 10 HA 0.01 0.01 0.39 -0.75 4.34 4.00 2fk5A1 ARG 10 HB2 -0.78 0.02 0.03 -0.04 1.90 1.13 2fk5A1 ARG 10 HB3 -0.36 0.07 0.16 -0.04 1.80 1.63 2fk5A1 ARG 10 HG2 -0.09 -0.03 -0.20 -0.04 1.67 1.31 2fk5A1 ARG 10 HG3 -0.05 0.03 0.02 -0.04 1.67 1.63 2fk5A1 ARG 10 HD2 -0.06 0.01 -0.03 -0.04 3.22 3.10 2fk5A1 ARG 10 HD3 -0.15 -0.05 -0.03 -0.04 3.22 2.96 2fk5A1 GLN 11 H -0.13 0.74 -0.08 -0.55 8.47 8.45 2fk5A1 GLN 11 HA -0.11 0.02 0.44 -0.75 4.36 3.95 2fk5A1 GLN 11 HB2 -0.12 -0.01 0.08 -0.04 2.15 2.07 2fk5A1 GLN 11 HB3 -0.15 0.08 0.14 -0.04 2.02 2.05 2fk5A1 GLN 11 HG2 -0.28 -0.00 -0.29 -0.04 2.40 1.79 2fk5A1 GLN 11 HG3 -0.15 -0.04 -0.00 -0.04 2.39 2.16 2fk5A1 GLN 11 HE21 -0.09 -0.02 -0.04 -0.04 6.97 6.78 2fk5A1 GLN 11 HE22 -0.17 -0.00 -0.06 -0.04 7.69 7.41 2fk5A1 VAL 12 H -0.23 0.60 -0.17 -0.55 8.24 7.89 2fk5A1 VAL 12 HA -0.65 -0.02 0.40 -0.75 4.13 3.11 2fk5A1 VAL 12 HB -0.54 0.12 0.15 -0.04 2.12 1.81 2fk5A1 VAL 12 HG13 -0.76 -0.02 -0.16 -0.04 0.97 -0.01 2fk5A1 VAL 12 HG23 -0.39 0.00 -0.05 -0.04 0.95 0.48 2fk5A1 GLY 13 H -0.07 0.61 -0.20 -0.55 8.43 8.23 2fk5A1 GLY 13 HA2 0.13 -0.07 0.29 -0.51 4.01 3.85 2fk5A1 GLY 13 HA3 0.24 0.33 0.25 -0.51 4.01 4.32 2fk5A1 GLU 14 H -0.02 0.62 -0.05 -0.55 8.60 8.60 2fk5A1 GLU 14 HA 0.05 0.02 0.49 -0.75 4.29 4.10 2fk5A1 GLU 14 HB2 -0.04 0.02 0.17 -0.04 2.09 2.20 2fk5A1 GLU 14 HB3 0.01 -0.08 0.06 -0.04 1.99 1.93 2fk5A1 GLU 14 HG2 -0.02 0.23 0.17 -0.04 2.34 2.68 2fk5A1 GLU 14 HG3 -0.02 0.37 0.14 -0.04 2.34 2.78 2fk5A1 ASP 15 H -0.11 0.68 -0.15 -0.55 8.40 8.28 2fk5A1 ASP 15 HA 0.03 0.03 0.50 -0.75 4.63 4.43 2fk5A1 ASP 15 HB2 -0.43 0.10 0.12 -0.04 2.71 2.47 2fk5A1 ASP 15 HB3 -0.00 -0.06 -0.01 -0.04 2.70 2.58 2fk5A1 LEU 16 H 0.02 0.66 -0.12 -0.55 8.37 8.39 2fk5A1 LEU 16 HA 0.15 0.00 0.39 -0.75 4.35 4.14 2fk5A1 LEU 16 HB2 0.09 0.14 0.09 -0.04 1.64 1.92 2fk5A1 LEU 16 HB3 0.09 -0.12 -0.14 -0.04 1.64 1.43 2fk5A1 LEU 16 HG 0.13 0.15 0.03 -0.04 1.64 1.91 2fk5A1 LEU 16 HD13 -0.06 -0.02 -0.15 -0.04 0.93 0.66 2fk5A1 LEU 16 HD23 0.07 -0.03 -0.07 -0.04 0.89 0.83 2fk5A1 PHE 17 H 0.22 0.59 -0.20 -0.55 8.34 8.39 2fk5A1 PHE 17 HA 0.03 0.17 0.46 -0.75 4.62 4.53 2fk5A1 PHE 17 HB2 0.04 -0.06 0.06 -0.04 3.15 3.15 2fk5A1 PHE 17 HB3 0.02 0.17 0.20 -0.04 3.06 3.41 2fk5A1 PHE 17 HD2 0.02 0.02 -0.06 -0.04 7.28 7.21 2fk5A1 PHE 17 HE2 0.01 -0.08 0.03 -0.04 7.38 7.31 2fk5A1 PHE 17 HZ 0.01 -0.02 0.01 -0.04 7.32 7.29 2fk5A1 ALA 18 H 0.21 0.61 -0.04 -0.55 8.40 8.62 2fk5A1 ALA 18 HA -0.03 0.00 0.41 -0.75 4.34 3.97 2fk5A1 ALA 18 HB3 0.08 0.01 0.13 -0.04 1.41 1.59 2fk5A1 GLN 19 H 0.02 0.35 -0.49 -0.55 8.47 7.80 2fk5A1 GLN 19 HA -0.02 0.10 0.64 -0.75 4.36 4.32 2fk5A1 GLN 19 HB2 0.02 0.02 0.10 -0.04 2.15 2.25 2fk5A1 GLN 19 HB3 -0.01 -0.09 0.14 -0.04 2.02 2.02 2fk5A1 GLN 19 HG2 0.03 -0.06 -0.00 -0.04 2.40 2.33 2fk5A1 GLN 19 HG3 0.06 0.09 0.02 -0.04 2.39 2.52 2fk5A1 GLN 19 HE21 0.03 -0.05 -0.04 -0.04 6.97 6.87 2fk5A1 GLN 19 HE22 0.03 -0.01 -0.02 -0.04 7.69 7.65 2fk5A1 GLY 20 H -0.15 0.57 -0.33 -0.55 8.43 7.96 2fk5A1 GLY 20 HA2 -0.18 0.09 0.36 -0.51 4.01 3.77 2fk5A1 GLY 20 HA3 -0.09 0.02 0.48 -0.51 4.01 3.92 2fk5A1 LEU 21 H -0.03 0.55 -0.06 -0.55 8.37 8.29 2fk5A1 LEU 21 HA -0.02 0.05 0.51 -0.75 4.35 4.13 2fk5A1 LEU 21 HB2 0.01 0.06 0.01 -0.04 1.64 1.69 2fk5A1 LEU 21 HB3 -0.03 -0.13 -0.03 -0.04 1.64 1.41 2fk5A1 LEU 21 HG -0.03 0.12 -0.16 -0.04 1.64 1.53 2fk5A1 LEU 21 HD13 -0.08 -0.01 -0.11 -0.04 0.93 0.69 2fk5A1 LEU 21 HD23 -0.06 -0.02 -0.04 -0.04 0.89 0.74 2fk5A1 ILE 22 H 0.01 0.35 -0.12 -0.55 8.25 7.94 2fk5A1 ILE 22 HA 0.04 0.11 0.48 -0.75 4.18 4.06 2fk5A1 ILE 22 HB 0.12 0.18 0.02 -0.04 1.89 2.17 2fk5A1 ILE 22 HG12 0.15 -0.14 -0.45 -0.04 1.49 1.00 2fk5A1 ILE 22 HG13 0.25 -0.02 -0.41 -0.04 1.21 1.00 2fk5A1 ILE 22 HG23 0.11 -0.04 -0.25 -0.04 0.93 0.71 2fk5A1 ILE 22 HD13 0.23 0.04 -0.12 -0.04 0.88 0.99 2fk5A1 SER 23 H 0.06 0.32 0.18 -0.55 8.46 8.47 2fk5A1 SER 23 HA 0.39 0.11 0.56 -0.75 4.49 4.79 2fk5A1 SER 23 HB2 0.12 -0.03 0.10 -0.04 3.95 4.09 2fk5A1 SER 23 HB3 -0.00 0.15 -0.17 -0.04 3.93 3.87 2fk5A1 ALA 24 H 0.20 0.15 0.14 -0.55 8.40 8.33 2fk5A1 ALA 24 HA 0.05 0.05 0.36 -0.75 4.34 4.05 2fk5A1 ALA 24 HB3 0.03 0.05 0.06 -0.04 1.41 1.52 2fk5A1 THR 25 H 0.02 0.09 0.18 -0.55 8.28 8.03 2fk5A1 THR 25 HA 0.03 0.33 0.91 -0.75 4.39 4.90 2fk5A1 THR 25 HB 0.02 -0.08 0.15 -0.04 4.32 4.37 2fk5A1 THR 25 HG23 0.01 0.01 -0.27 -0.04 1.22 0.92 2fk5A1 ALA 26 H 0.01 0.56 -0.03 -0.55 8.40 8.40 2fk5A1 ALA 26 HA -0.07 0.03 0.68 -0.75 4.34 4.23 2fk5A1 ALA 26 HB3 -0.23 -0.05 0.14 -0.04 1.41 1.22 2fk5A1 GLY 27 H 0.10 0.03 0.14 -0.55 8.43 8.15 2fk5A1 GLY 27 HA2 -0.01 -0.01 0.32 -0.51 4.01 3.81 2fk5A1 GLY 27 HA3 0.10 0.13 0.53 -0.51 4.01 4.26 2fk5A1 ASN 28 H 0.19 0.58 0.40 -0.55 8.53 9.16 2fk5A1 ASN 28 HA -0.16 0.10 0.53 -0.75 4.76 4.47 2fk5A1 ASN 28 HB2 -0.01 -0.01 0.05 -0.04 2.88 2.87 2fk5A1 ASN 28 HB3 0.03 0.17 0.07 -0.04 2.79 3.02 2fk5A1 ASN 28 HD21 0.41 -0.04 -0.13 -0.04 7.03 7.24 2fk5A1 ASN 28 HD22 0.19 0.18 -0.28 -0.04 7.74 7.78 2fk5A1 PHE 29 H -0.40 0.20 0.31 -0.55 8.34 7.90 2fk5A1 PHE 29 HA 0.30 0.27 0.90 -0.75 4.62 5.33 2fk5A1 PHE 29 HB2 -0.06 0.04 0.11 -0.04 3.15 3.20 2fk5A1 PHE 29 HB3 0.06 0.00 0.25 -0.04 3.06 3.33 2fk5A1 PHE 29 HD2 -0.13 0.03 -0.26 -0.04 7.28 6.88 2fk5A1 PHE 29 HE2 0.12 0.05 -0.06 -0.04 7.38 7.44 2fk5A1 PHE 29 HZ 0.07 0.06 -0.02 -0.04 7.32 7.40 2fk5A1 SER 30 H 0.37 0.61 0.45 -0.55 8.46 9.34 2fk5A1 SER 30 HA 0.52 0.26 0.95 -0.75 4.49 5.46 2fk5A1 SER 30 HB2 0.56 0.09 -0.03 -0.04 3.95 4.52 2fk5A1 SER 30 HB3 0.31 -0.10 -0.21 -0.04 3.93 3.89 2fk5A1 VAL 31 H 0.42 0.46 0.38 -0.55 8.24 8.95 2fk5A1 VAL 31 HA 0.22 0.17 1.00 -0.75 4.13 4.77 2fk5A1 VAL 31 HB 0.14 0.14 0.20 -0.04 2.12 2.56 2fk5A1 VAL 31 HG13 0.06 -0.04 -0.14 -0.04 0.97 0.81 2fk5A1 VAL 31 HG23 0.34 -0.02 -0.05 -0.04 0.95 1.17 2fk5A1 ARG 32 H -0.00 0.68 0.21 -0.55 8.46 8.80 2fk5A1 ARG 32 HA -0.41 0.14 0.70 -0.75 4.34 4.01 2fk5A1 ARG 32 HB2 -0.31 0.05 0.11 -0.04 1.90 1.71 2fk5A1 ARG 32 HB3 -0.06 -0.05 0.22 -0.04 1.80 1.87 2fk5A1 ARG 32 HG2 -0.05 0.00 0.02 -0.04 1.67 1.60 2fk5A1 ARG 32 HG3 -0.09 0.05 0.00 -0.04 1.67 1.59 2fk5A1 ARG 32 HD2 -0.35 0.11 0.12 -0.04 3.22 3.06 2fk5A1 ARG 32 HD3 -0.37 0.03 0.02 -0.04 3.22 2.86 2fk5A1 THR 33 H -0.05 0.72 0.21 -0.55 8.28 8.60 2fk5A1 THR 33 HA 0.01 0.20 0.81 -0.75 4.39 4.65 2fk5A1 THR 33 HB 0.00 -0.11 0.08 -0.04 4.32 4.25 2fk5A1 THR 33 HG23 0.04 0.04 -0.21 -0.04 1.22 1.04 2fk5A1 LYS 34 H 0.00 0.12 0.13 -0.55 8.42 8.11 2fk5A1 LYS 34 HA -0.00 0.16 0.41 -0.75 4.32 4.14 2fk5A1 LYS 34 HB2 -0.00 -0.07 0.12 -0.04 1.87 1.88 2fk5A1 LYS 34 HB3 -0.00 0.05 0.04 -0.04 1.79 1.84 2fk5A1 LYS 34 HG2 0.00 0.07 0.06 -0.04 1.46 1.55 2fk5A1 LYS 34 HG3 0.01 -0.04 0.09 -0.04 1.46 1.48 2fk5A1 LYS 34 HD2 0.00 -0.03 0.04 -0.04 1.69 1.66 2fk5A1 LYS 34 HD3 0.00 0.02 0.03 -0.04 1.68 1.69 2fk5A1 LYS 34 HE2 0.01 0.03 0.02 -0.04 2.99 3.01 2fk5A1 LYS 34 HE3 0.01 -0.01 0.03 -0.04 2.99 2.98 2fk5A1 GLY 35 H -0.01 -0.04 -0.23 -0.55 8.43 7.60 2fk5A1 GLY 35 HA2 -0.01 0.14 0.48 -0.51 4.01 4.10 2fk5A1 GLY 35 HA3 -0.03 -0.03 0.20 -0.51 4.01 3.64 2fk5A1 GLY 36 H -0.02 0.05 -0.48 -0.55 8.43 7.44 2fk5A1 GLY 36 HA2 0.05 0.06 0.34 -0.51 4.01 3.95 2fk5A1 GLY 36 HA3 -0.02 0.21 0.66 -0.51 4.01 4.35 2fk5A1 PHE 37 H -0.27 0.55 0.24 -0.55 8.34 8.30 2fk5A1 PHE 37 HA -0.10 0.08 0.68 -0.75 4.62 4.53 2fk5A1 PHE 37 HB2 -0.02 0.04 -0.08 -0.04 3.15 3.04 2fk5A1 PHE 37 HB3 -0.43 0.13 -0.21 -0.04 3.06 2.50 2fk5A1 PHE 37 HD2 0.14 0.01 -0.42 -0.04 7.28 6.97 2fk5A1 PHE 37 HE2 0.09 0.00 -0.19 -0.04 7.38 7.24 2fk5A1 PHE 37 HZ 0.10 0.02 -0.11 -0.04 7.32 7.29 2fk5A1 LEU 38 H 0.23 0.59 0.30 -0.55 8.37 8.95 2fk5A1 LEU 38 HA -0.01 0.24 0.81 -0.75 4.35 4.64 2fk5A1 LEU 38 HB2 0.04 -0.05 -0.02 -0.04 1.64 1.57 2fk5A1 LEU 38 HB3 0.22 -0.05 0.15 -0.04 1.64 1.92 2fk5A1 LEU 38 HG -0.24 0.03 -0.22 -0.04 1.64 1.16 2fk5A1 LEU 38 HD13 -0.10 0.04 -0.30 -0.04 0.93 0.53 2fk5A1 LEU 38 HD23 -0.13 -0.01 -0.11 -0.04 0.89 0.59 2fk5A1 ILE 39 H 0.04 0.71 0.38 -0.55 8.25 8.83 2fk5A1 ILE 39 HA 0.30 0.29 1.12 -0.75 4.18 5.13 2fk5A1 ILE 39 HB 0.46 -0.03 -0.27 -0.04 1.89 2.01 2fk5A1 ILE 39 HG12 -0.04 0.20 0.05 -0.04 1.49 1.66 2fk5A1 ILE 39 HG13 -0.04 0.11 -0.04 -0.04 1.21 1.20 2fk5A1 ILE 39 HG23 0.10 0.03 -0.11 -0.04 0.93 0.91 2fk5A1 ILE 39 HD13 -0.43 -0.04 -0.17 -0.04 0.88 0.20 2fk5A1 THR 40 H 0.00 0.26 0.33 -0.55 8.28 8.32 2fk5A1 THR 40 HA -0.06 0.17 0.67 -0.75 4.39 4.41 2fk5A1 THR 40 HB -0.15 0.13 0.12 -0.04 4.32 4.37 2fk5A1 THR 40 HG23 -0.43 0.03 0.09 -0.04 1.22 0.87 2fk5A1 LYS 41 H -0.04 0.64 0.37 -0.55 8.42 8.83 2fk5A1 LYS 41 HA -0.02 -0.02 0.57 -0.75 4.32 4.09 2fk5A1 LYS 41 HB2 -0.03 -0.08 0.10 -0.04 1.87 1.83 2fk5A1 LYS 41 HB3 -0.02 0.11 0.14 -0.04 1.79 1.98 2fk5A1 LYS 41 HG2 -0.03 -0.04 -0.19 -0.04 1.46 1.16 2fk5A1 LYS 41 HG3 -0.04 0.04 -0.36 -0.04 1.46 1.06 2fk5A1 LYS 41 HD2 -0.03 -0.05 0.04 -0.04 1.69 1.61 2fk5A1 LYS 41 HD3 -0.03 -0.04 -0.01 -0.04 1.68 1.56 2fk5A1 LYS 41 HE2 -0.04 -0.09 -0.13 -0.04 2.99 2.70 2fk5A1 LYS 41 HE3 -0.05 0.09 -0.22 -0.04 2.99 2.77 2fk5A1 SER 42 H -0.00 0.70 0.07 -0.55 8.46 8.68 2fk5A1 SER 42 HA 0.02 -0.04 0.50 -0.75 4.49 4.21 2fk5A1 SER 42 HB2 0.02 0.20 -0.19 -0.04 3.95 3.93 2fk5A1 SER 42 HB3 0.01 0.02 -0.01 -0.04 3.93 3.90 2fk5A1 GLY 43 H 0.02 0.12 0.20 -0.55 8.43 8.23 2fk5A1 GLY 43 HA2 0.01 -0.00 0.37 -0.51 4.01 3.88 2fk5A1 GLY 43 HA3 0.01 0.03 0.31 -0.51 4.01 3.85 2fk5A1 VAL 44 H -0.00 0.22 -0.39 -0.55 8.24 7.52 2fk5A1 VAL 44 HA -0.00 0.13 0.67 -0.75 4.13 4.18 2fk5A1 VAL 44 HB -0.00 -0.04 -0.03 -0.04 2.12 2.00 2fk5A1 VAL 44 HG13 -0.01 0.04 -0.12 -0.04 0.97 0.83 2fk5A1 VAL 44 HG23 -0.02 0.05 -0.16 -0.04 0.95 0.77 2fk5A1 GLN 45 H -0.00 0.17 0.04 -0.55 8.47 8.12 2fk5A1 GLN 45 HA 0.00 0.30 0.54 -0.75 4.36 4.45 2fk5A1 GLN 45 HB2 -0.03 0.03 0.14 -0.04 2.15 2.25 2fk5A1 GLN 45 HB3 -0.06 -0.04 0.02 -0.04 2.02 1.90 2fk5A1 GLN 45 HG2 -0.01 0.02 0.01 -0.04 2.40 2.38 2fk5A1 GLN 45 HG3 -0.03 0.02 0.02 -0.04 2.39 2.35 2fk5A1 GLN 45 HE21 0.01 -0.09 -0.14 -0.04 6.97 6.71 2fk5A1 GLN 45 HE22 0.00 0.11 -0.17 -0.04 7.69 7.59 2fk5A1 LYS 46 H 0.04 0.43 0.11 -0.55 8.42 8.45 2fk5A1 LYS 46 HA 0.07 0.04 0.26 -0.75 4.32 3.93 2fk5A1 LYS 46 HB2 0.16 0.07 0.02 -0.04 1.87 2.08 2fk5A1 LYS 46 HB3 0.34 -0.06 -0.05 -0.04 1.79 1.98 2fk5A1 LYS 46 HG2 0.01 -0.00 -0.14 -0.04 1.46 1.28 2fk5A1 LYS 46 HG3 -0.12 -0.09 -0.05 -0.04 1.46 1.16 2fk5A1 LYS 46 HD2 0.01 0.02 -0.07 -0.04 1.69 1.61 2fk5A1 LYS 46 HD3 0.05 0.10 -0.09 -0.04 1.68 1.70 2fk5A1 LYS 46 HE2 -0.05 0.17 0.03 -0.04 2.99 3.10 2fk5A1 LYS 46 HE3 -0.06 -0.10 -0.02 -0.04 2.99 2.77 2fk5A1 ALA 47 H -0.02 0.12 -0.31 -0.55 8.40 7.64 2fk5A1 ALA 47 HA 0.02 0.10 -0.02 -0.75 4.34 3.70 2fk5A1 ALA 47 HB3 -0.46 -0.00 0.00 -0.04 1.41 0.91 2fk5A1 ARG 48 H -0.03 0.35 -0.75 -0.55 8.46 7.48 2fk5A1 ARG 48 HA -0.01 0.18 0.77 -0.75 4.34 4.53 2fk5A1 ARG 48 HB2 -0.05 -0.03 0.08 -0.04 1.90 1.86 2fk5A1 ARG 48 HB3 -0.02 -0.01 0.12 -0.04 1.80 1.84 2fk5A1 ARG 48 HG2 -0.09 0.07 -0.11 -0.04 1.67 1.51 2fk5A1 ARG 48 HG3 -0.19 -0.13 -0.55 -0.04 1.67 0.77 2fk5A1 ARG 48 HD2 -0.09 -0.04 -0.04 -0.04 3.22 3.00 2fk5A1 ARG 48 HD3 -0.06 0.00 -0.02 -0.04 3.22 3.10 2fk5A1 LEU 49 H 0.08 0.23 -0.14 -0.55 8.37 7.99 2fk5A1 LEU 49 HA 0.08 0.05 0.44 -0.75 4.35 4.17 2fk5A1 LEU 49 HB2 0.17 -0.02 -0.04 -0.04 1.64 1.71 2fk5A1 LEU 49 HB3 0.20 -0.02 -0.11 -0.04 1.64 1.67 2fk5A1 LEU 49 HG 0.14 0.21 0.11 -0.04 1.64 2.06 2fk5A1 LEU 49 HD13 0.30 -0.00 -0.11 -0.04 0.93 1.08 2fk5A1 LEU 49 HD23 0.02 -0.00 -0.11 -0.04 0.89 0.76 2fk5A1 THR 50 H 0.08 0.19 0.20 -0.55 8.28 8.21 2fk5A1 THR 50 HA 0.07 0.22 0.75 -0.75 4.39 4.68 2fk5A1 THR 50 HB -0.02 -0.05 0.05 -0.04 4.32 4.26 2fk5A1 THR 50 HG23 -0.10 -0.06 0.03 -0.04 1.22 1.05 2fk5A1 PRO 51 HA -0.22 0.07 0.39 -0.51 4.44 4.17 2fk5A1 PRO 51 HB2 -0.25 0.03 0.06 -0.04 2.28 2.08 2fk5A1 PRO 51 HB3 -0.29 0.04 0.06 -0.04 2.02 1.79 2fk5A1 PRO 51 HG2 -0.55 0.06 0.07 -0.04 2.03 1.56 2fk5A1 PRO 51 HG3 -1.54 0.03 0.05 -0.04 2.03 0.53 2fk5A1 PRO 51 HD2 -0.34 0.11 0.19 -0.04 3.68 3.59 2fk5A1 PRO 51 HD3 -0.93 0.20 0.18 -0.04 3.65 3.06 2fk5A1 GLU 52 H -0.12 0.09 -0.26 -0.55 8.60 7.76 2fk5A1 GLU 52 HA -0.08 0.15 0.47 -0.75 4.29 4.07 2fk5A1 GLU 52 HB2 -0.05 0.05 0.11 -0.04 2.09 2.16 2fk5A1 GLU 52 HB3 -0.07 -0.01 0.08 -0.04 1.99 1.95 2fk5A1 GLU 52 HG2 -0.05 -0.01 -0.12 -0.04 2.34 2.11 2fk5A1 GLU 52 HG3 -0.04 0.04 -0.05 -0.04 2.34 2.25 2fk5A1 ASP 53 H -0.05 0.60 -0.48 -0.55 8.40 7.91 2fk5A1 ASP 53 HA -0.03 0.13 0.61 -0.75 4.63 4.57 2fk5A1 ASP 53 HB2 0.02 0.13 0.14 -0.04 2.71 2.95 2fk5A1 ASP 53 HB3 -0.01 -0.06 0.15 -0.04 2.70 2.74 2fk5A1 LEU 54 H -0.09 0.43 -0.26 -0.55 8.37 7.91 2fk5A1 LEU 54 HA -0.09 0.23 1.00 -0.75 4.35 4.74 2fk5A1 LEU 54 HB2 -0.19 0.02 -0.01 -0.04 1.64 1.42 2fk5A1 LEU 54 HB3 -0.28 -0.03 -0.08 -0.04 1.64 1.20 2fk5A1 LEU 54 HG -0.10 -0.01 -0.19 -0.04 1.64 1.29 2fk5A1 LEU 54 HD13 -0.61 -0.02 -0.12 -0.04 0.93 0.14 2fk5A1 LEU 54 HD23 -0.15 0.02 -0.25 -0.04 0.89 0.47 2fk5A1 LEU 55 H -0.07 0.64 0.31 -0.55 8.37 8.70 2fk5A1 LEU 55 HA -0.08 0.11 0.72 -0.75 4.35 4.34 2fk5A1 LEU 55 HB2 -0.07 0.03 0.04 -0.04 1.64 1.60 2fk5A1 LEU 55 HB3 -0.06 0.09 -0.18 -0.04 1.64 1.45 2fk5A1 LEU 55 HG -0.04 0.00 -0.20 -0.04 1.64 1.36 2fk5A1 LEU 55 HD13 -0.08 -0.02 -0.28 -0.04 0.93 0.51 2fk5A1 LEU 55 HD23 -0.04 -0.01 -0.29 -0.04 0.89 0.51 2fk5A1 GLU 56 H -0.09 0.14 0.16 -0.55 8.60 8.26 2fk5A1 GLU 56 HA -0.16 0.27 0.95 -0.75 4.29 4.60 2fk5A1 GLU 56 HB2 -0.08 -0.06 0.02 -0.04 2.09 1.93 2fk5A1 GLU 56 HB3 -0.10 0.02 0.02 -0.04 1.99 1.89 2fk5A1 GLU 56 HG2 -0.13 0.06 -0.25 -0.04 2.34 1.99 2fk5A1 GLU 56 HG3 -0.10 0.02 -0.24 -0.04 2.34 1.98 2fk5A1 VAL 57 H -0.52 0.73 0.37 -0.55 8.24 8.27 2fk5A1 VAL 57 HA -0.24 0.23 0.92 -0.75 4.13 4.29 2fk5A1 VAL 57 HB -1.81 -0.07 0.00 -0.04 2.12 0.21 2fk5A1 VAL 57 HG13 -0.11 0.07 -0.09 -0.04 0.97 0.80 2fk5A1 VAL 57 HG23 -0.25 -0.00 -0.22 -0.04 0.95 0.43 2fk5A1 PRO 58 HA -0.06 0.21 0.69 -0.51 4.44 4.77 2fk5A1 PRO 58 HB2 -0.01 0.09 0.06 -0.04 2.28 2.37 2fk5A1 PRO 58 HB3 -0.04 -0.01 0.07 -0.04 2.02 2.00 2fk5A1 PRO 58 HG2 -0.02 0.03 -0.37 -0.04 2.03 1.63 2fk5A1 PRO 58 HG3 -0.03 0.01 -0.03 -0.04 2.03 1.94 2fk5A1 PRO 58 HD2 -0.09 0.13 0.15 -0.04 3.68 3.82 2fk5A1 PRO 58 HD3 -0.10 0.10 0.10 -0.04 3.65 3.72 2fk5A1 LEU 59 H 0.05 0.23 0.23 -0.55 8.37 8.33 2fk5A1 LEU 59 HA 0.20 0.08 0.47 -0.75 4.35 4.34 2fk5A1 LEU 59 HB2 0.08 -0.01 0.09 -0.04 1.64 1.75 2fk5A1 LEU 59 HB3 0.11 0.01 0.02 -0.04 1.64 1.74 2fk5A1 LEU 59 HG 0.13 -0.04 0.06 -0.04 1.64 1.75 2fk5A1 LEU 59 HD13 0.10 0.02 -0.07 -0.04 0.93 0.94 2fk5A1 LEU 59 HD23 0.33 0.02 -0.10 -0.04 0.89 1.10 2fk5A1 GLU 60 H 0.03 0.10 -0.10 -0.55 8.60 8.09 2fk5A1 GLU 60 HA 0.04 0.17 0.87 -0.75 4.29 4.61 2fk5A1 GLU 60 HB2 0.02 -0.03 0.09 -0.04 2.09 2.13 2fk5A1 GLU 60 HB3 0.02 -0.02 -0.02 -0.04 1.99 1.93 2fk5A1 GLU 60 HG2 0.04 -0.04 -0.22 -0.04 2.34 2.08 2fk5A1 GLU 60 HG3 0.02 -0.01 -0.05 -0.04 2.34 2.26 2fk5A1 GLY 61 H 0.02 0.16 0.06 -0.55 8.43 8.12 2fk5A1 GLY 61 HA2 0.01 -0.03 0.28 -0.51 4.01 3.76 2fk5A1 GLY 61 HA3 0.00 0.23 0.86 -0.51 4.01 4.59 2fk5A1 PRO 62 HA 0.01 0.00 0.44 -0.51 4.44 4.38 2fk5A1 PRO 62 HB2 -0.01 0.02 -0.05 -0.04 2.28 2.19 2fk5A1 PRO 62 HB3 0.00 0.02 0.02 -0.04 2.02 2.02 2fk5A1 PRO 62 HG2 -0.00 0.03 0.05 -0.04 2.03 2.07 2fk5A1 PRO 62 HG3 0.00 0.02 0.04 -0.04 2.03 2.05 2fk5A1 PRO 62 HD2 -0.01 0.13 0.18 -0.04 3.68 3.94 2fk5A1 PRO 62 HD3 0.00 0.07 0.20 -0.04 3.65 3.88 2fk5A1 ILE 63 H 0.02 0.06 0.11 -0.55 8.25 7.90 2fk5A1 ILE 63 HA -0.01 0.18 0.56 -0.75 4.18 4.16 2fk5A1 ILE 63 HB 0.03 -0.08 0.11 -0.04 1.89 1.91 2fk5A1 ILE 63 HG12 0.08 0.12 -0.09 -0.04 1.49 1.55 2fk5A1 ILE 63 HG13 0.05 0.02 -0.01 -0.04 1.21 1.23 2fk5A1 ILE 63 HG23 0.04 0.03 -0.16 -0.04 0.93 0.79 2fk5A1 ILE 63 HD13 0.10 -0.04 -0.15 -0.04 0.88 0.75 2fk5A1 PRO 64 HA -0.02 -0.04 0.34 -0.51 4.44 4.21 2fk5A1 PRO 64 HB2 -0.05 -0.04 -0.04 -0.04 2.28 2.11 2fk5A1 PRO 64 HB3 -0.04 0.01 0.08 -0.04 2.02 2.03 2fk5A1 PRO 64 HG2 -0.08 0.25 0.17 -0.04 2.03 2.33 2fk5A1 PRO 64 HG3 -0.05 0.03 0.12 -0.04 2.03 2.08 2fk5A1 PRO 64 HD2 -0.07 0.00 0.16 -0.04 3.68 3.73 2fk5A1 PRO 64 HD3 -0.06 0.36 0.38 -0.04 3.65 4.29 2fk5A1 GLU 65 H -0.01 0.07 0.16 -0.55 8.60 8.28 2fk5A1 GLU 65 HA -0.00 0.08 0.53 -0.75 4.29 4.15 2fk5A1 GLU 65 HB2 -0.00 -0.01 0.08 -0.04 2.09 2.12 2fk5A1 GLU 65 HB3 -0.00 0.02 0.13 -0.04 1.99 2.10 2fk5A1 GLU 65 HG2 -0.01 -0.03 0.13 -0.04 2.34 2.38 2fk5A1 GLU 65 HG3 -0.01 0.03 -0.09 -0.04 2.34 2.23 2fk5A1 GLY 66 H 0.00 0.15 0.15 -0.55 8.43 8.18 2fk5A1 GLY 66 HA2 -0.00 -0.01 0.34 -0.51 4.01 3.82 2fk5A1 GLY 66 HA3 -0.01 0.18 0.63 -0.51 4.01 4.30 2fk5A1 ALA 67 H -0.00 0.33 -0.39 -0.55 8.40 7.79 2fk5A1 ALA 67 HA -0.01 0.08 0.39 -0.75 4.34 4.05 2fk5A1 ALA 67 HB3 0.01 0.01 -0.07 -0.04 1.41 1.32 2fk5A1 SER 68 H 0.01 0.35 0.12 -0.55 8.46 8.39 2fk5A1 SER 68 HA 0.03 0.02 0.24 -0.75 4.49 4.02 2fk5A1 SER 68 HB2 -0.01 0.34 0.06 -0.04 3.95 4.30 2fk5A1 SER 68 HB3 -0.01 -0.04 0.03 -0.04 3.93 3.87 2fk5A1 VAL 69 H 0.07 0.16 0.18 -0.55 8.24 8.10 2fk5A1 VAL 69 HA 0.06 0.19 0.43 -0.75 4.13 4.05 2fk5A1 VAL 69 HB 0.10 -0.01 0.07 -0.04 2.12 2.23 2fk5A1 VAL 69 HG13 0.06 -0.00 0.03 -0.04 0.97 1.02 2fk5A1 VAL 69 HG23 0.05 0.02 0.09 -0.04 0.95 1.07 2fk5A1 GLU 70 H 0.12 0.11 -0.46 -0.55 8.60 7.83 2fk5A1 GLU 70 HA 0.14 0.05 0.70 -0.75 4.29 4.42 2fk5A1 GLU 70 HB2 0.29 0.08 -0.09 -0.04 2.09 2.33 2fk5A1 GLU 70 HB3 0.28 -0.00 0.08 -0.04 1.99 2.31 2fk5A1 GLU 70 HG2 0.24 -0.04 -0.08 -0.04 2.34 2.42 2fk5A1 GLU 70 HG3 0.38 0.10 -0.05 -0.04 2.34 2.73 2fk5A1 SER 71 H 0.10 0.63 -0.49 -0.55 8.46 8.16 2fk5A1 SER 71 HA 0.14 0.01 0.22 -0.75 4.49 4.10 2fk5A1 SER 71 HB2 0.13 0.09 -0.05 -0.04 3.95 4.07 2fk5A1 SER 71 HB3 0.29 0.03 -0.09 -0.04 3.93 4.11 2fk5A1 VAL 72 H 0.10 0.17 -0.44 -0.55 8.24 7.52 2fk5A1 VAL 72 HA 0.10 0.14 0.25 -0.75 4.13 3.87 2fk5A1 VAL 72 HB 0.03 -0.05 -0.32 -0.04 2.12 1.74 2fk5A1 VAL 72 HG13 0.03 0.01 -0.08 -0.04 0.97 0.89 2fk5A1 VAL 72 HG23 0.06 0.05 -0.06 -0.04 0.95 0.95 2fk5A1 VAL 73 H 0.07 0.21 -0.35 -0.55 8.24 7.62 2fk5A1 VAL 73 HA -0.11 0.04 0.40 -0.75 4.13 3.71 2fk5A1 VAL 73 HB 0.01 0.11 0.02 -0.04 2.12 2.23 2fk5A1 VAL 73 HG13 -0.60 0.02 -0.22 -0.04 0.97 0.13 2fk5A1 VAL 73 HG23 -0.03 -0.03 -0.11 -0.04 0.95 0.74 2fk5A1 HIS 74 H 0.20 0.36 -0.17 -0.55 8.41 8.25 2fk5A1 HIS 74 HA -0.36 0.04 0.27 -0.75 4.63 3.82 2fk5A1 HIS 74 HB2 -0.27 0.07 -0.00 -0.04 3.26 3.01 2fk5A1 HIS 74 HB3 -0.61 0.02 -0.19 -0.04 3.20 2.38 2fk5A1 HIS 74 HD2 0.08 0.19 -0.19 -0.04 6.97 7.01 2fk5A1 HIS 74 HE1 0.18 0.06 -0.30 -0.04 7.75 7.64 2fk5A1 ARG 75 H -0.02 0.65 -0.23 -0.55 8.46 8.30 2fk5A1 ARG 75 HA 0.05 0.02 0.24 -0.75 4.34 3.90 2fk5A1 ARG 75 HB2 0.43 0.02 0.00 -0.04 1.90 2.31 2fk5A1 ARG 75 HB3 0.14 0.03 0.06 -0.04 1.80 1.98 2fk5A1 ARG 75 HG2 0.15 -0.03 -0.19 -0.04 1.67 1.56 2fk5A1 ARG 75 HG3 0.35 -0.04 -0.00 -0.04 1.67 1.93 2fk5A1 ARG 75 HD2 0.14 0.29 -0.01 -0.04 3.22 3.60 2fk5A1 ARG 75 HD3 0.21 -0.00 -0.09 -0.04 3.22 3.30 2fk5A1 GLU 76 H -0.04 0.42 -0.29 -0.55 8.60 8.13 2fk5A1 GLU 76 HA -0.01 0.03 0.37 -0.75 4.29 3.93 2fk5A1 GLU 76 HB2 -0.04 0.07 0.09 -0.04 2.09 2.17 2fk5A1 GLU 76 HB3 -0.11 0.11 0.03 -0.04 1.99 1.98 2fk5A1 GLU 76 HG2 -0.05 -0.09 -0.28 -0.04 2.34 1.88 2fk5A1 GLU 76 HG3 -0.06 0.01 -0.09 -0.04 2.34 2.16 2fk5A1 VAL 77 H -0.23 0.49 -0.24 -0.55 8.24 7.71 2fk5A1 VAL 77 HA -0.17 0.01 0.38 -0.75 4.13 3.58 2fk5A1 VAL 77 HB -0.56 0.10 0.05 -0.04 2.12 1.67 2fk5A1 VAL 77 HG13 -0.30 -0.01 -0.20 -0.04 0.97 0.42 2fk5A1 VAL 77 HG23 -0.36 0.05 -0.11 -0.04 0.95 0.48 2fk5A1 TYR 78 H -0.22 0.48 -0.23 -0.55 8.29 7.77 2fk5A1 TYR 78 HA -0.02 0.08 0.39 -0.75 4.56 4.25 2fk5A1 TYR 78 HB2 -0.03 0.05 0.04 -0.04 3.06 3.08 2fk5A1 TYR 78 HB3 0.04 0.01 -0.04 -0.04 2.98 2.94 2fk5A1 TYR 78 HD2 -0.32 0.11 -0.24 -0.04 7.15 6.67 2fk5A1 TYR 78 HE2 -0.16 -0.12 -0.51 -0.04 6.85 6.02 2fk5A1 ARG 79 H 0.07 0.42 -0.20 -0.55 8.46 8.20 2fk5A1 ARG 79 HA 0.08 -0.00 0.43 -0.75 4.34 4.09 2fk5A1 ARG 79 HB2 0.02 0.05 0.20 -0.04 1.90 2.14 2fk5A1 ARG 79 HB3 0.03 -0.08 -0.02 -0.04 1.80 1.70 2fk5A1 ARG 79 HG2 0.07 -0.07 0.01 -0.04 1.67 1.64 2fk5A1 ARG 79 HG3 0.11 0.15 0.03 -0.04 1.67 1.92 2fk5A1 ARG 79 HD2 0.04 -0.08 -0.14 -0.04 3.22 3.00 2fk5A1 ARG 79 HD3 0.03 -0.06 -0.02 -0.04 3.22 3.13 2fk5A1 ARG 80 H -0.01 0.55 -0.06 -0.55 8.46 8.40 2fk5A1 ARG 80 HA 0.00 0.10 0.66 -0.75 4.34 4.34 2fk5A1 ARG 80 HB2 -0.04 0.06 0.01 -0.04 1.90 1.88 2fk5A1 ARG 80 HB3 -0.02 -0.05 0.03 -0.04 1.80 1.71 2fk5A1 ARG 80 HG2 -0.01 -0.04 -0.03 -0.04 1.67 1.55 2fk5A1 ARG 80 HG3 -0.01 -0.03 -0.03 -0.04 1.67 1.55 2fk5A1 ARG 80 HD2 -0.05 0.01 -0.06 -0.04 3.22 3.08 2fk5A1 ARG 80 HD3 -0.03 -0.02 -0.06 -0.04 3.22 3.07 2fk5A1 THR 81 H 0.00 0.45 -0.18 -0.55 8.28 8.00 2fk5A1 THR 81 HA -0.00 0.19 0.99 -0.75 4.39 4.82 2fk5A1 THR 81 HB -0.02 -0.05 0.11 -0.04 4.32 4.32 2fk5A1 THR 81 HG23 -0.06 -0.02 -0.25 -0.04 1.22 0.85 2fk5A1 GLY 82 H 0.01 0.16 0.12 -0.55 8.43 8.17 2fk5A1 GLY 82 HA2 0.05 0.22 0.69 -0.51 4.01 4.46 2fk5A1 GLY 82 HA3 0.03 -0.05 0.35 -0.51 4.01 3.83 2fk5A1 ALA 83 H 0.05 0.07 -0.45 -0.55 8.40 7.52 2fk5A1 ALA 83 HA 0.06 0.02 0.38 -0.75 4.34 4.06 2fk5A1 ALA 83 HB3 -0.01 0.01 -0.05 -0.04 1.41 1.33 2fk5A1 ARG 84 H 0.11 0.62 0.49 -0.55 8.46 9.13 2fk5A1 ARG 84 HA 0.11 0.17 0.89 -0.75 4.34 4.76 2fk5A1 ARG 84 HB2 0.07 -0.09 -0.10 -0.04 1.90 1.73 2fk5A1 ARG 84 HB3 0.06 -0.10 0.04 -0.04 1.80 1.76 2fk5A1 ARG 84 HG2 0.06 0.15 -0.04 -0.04 1.67 1.80 2fk5A1 ARG 84 HG3 0.04 0.10 -0.20 -0.04 1.67 1.57 2fk5A1 ARG 84 HD2 0.03 -0.10 0.05 -0.04 3.22 3.17 2fk5A1 ARG 84 HD3 0.05 0.16 -0.06 -0.04 3.22 3.34 2fk5A1 ALA 85 H 0.17 0.30 0.29 -0.55 8.40 8.62 2fk5A1 ALA 85 HA 0.28 0.11 0.63 -0.75 4.34 4.61 2fk5A1 ALA 85 HB3 0.07 0.03 -0.13 -0.04 1.41 1.34 2fk5A1 LEU 86 H 0.22 0.59 0.31 -0.55 8.37 8.94 2fk5A1 LEU 86 HA 0.02 0.34 1.02 -0.75 4.35 4.97 2fk5A1 LEU 86 HB2 -0.25 0.05 -0.23 -0.04 1.64 1.17 2fk5A1 LEU 86 HB3 -0.03 -0.11 -0.01 -0.04 1.64 1.46 2fk5A1 LEU 86 HG -0.09 -0.03 -0.26 -0.04 1.64 1.22 2fk5A1 LEU 86 HD13 -0.06 0.07 -0.09 -0.04 0.93 0.82 2fk5A1 LEU 86 HD23 -0.75 -0.01 -0.18 -0.04 0.89 -0.10 2fk5A1 VAL 87 H 0.04 0.60 0.36 -0.55 8.24 8.70 2fk5A1 VAL 87 HA 0.23 0.18 1.18 -0.75 4.13 4.96 2fk5A1 VAL 87 HB -0.01 0.04 0.03 -0.04 2.12 2.14 2fk5A1 VAL 87 HG13 -0.00 -0.01 -0.26 -0.04 0.97 0.66 2fk5A1 VAL 87 HG23 -0.03 -0.02 -0.17 -0.04 0.95 0.68 2fk5A1 HIS 88 H 0.23 0.76 0.40 -0.55 8.41 9.26 2fk5A1 HIS 88 HA -0.57 0.41 1.18 -0.75 4.63 4.91 2fk5A1 HIS 88 HB2 -0.33 -0.04 0.03 -0.04 3.26 2.88 2fk5A1 HIS 88 HB3 -0.01 -0.11 0.25 -0.04 3.20 3.30 2fk5A1 HIS 88 HD2 0.05 -0.11 -0.05 -0.04 6.97 6.82 2fk5A1 HIS 88 HE1 -0.67 -0.04 -0.12 -0.04 7.75 6.88 2fk5A1 ALA 89 H -0.43 0.50 0.33 -0.55 8.40 8.25 2fk5A1 ALA 89 HA -0.18 0.13 0.82 -0.75 4.34 4.37 2fk5A1 ALA 89 HB3 -0.09 0.02 -0.06 -0.04 1.41 1.23 2fk5A1 HIS 90 H -0.01 0.62 0.19 -0.55 8.41 8.66 2fk5A1 HIS 90 HA -0.20 0.15 1.04 -0.75 4.63 4.86 2fk5A1 HIS 90 HB2 -0.11 0.02 0.17 -0.04 3.26 3.29 2fk5A1 HIS 90 HB3 -0.11 0.04 0.13 -0.04 3.20 3.22 2fk5A1 HIS 90 HD2 -0.26 -0.01 -0.20 -0.04 6.97 6.46 2fk5A1 HIS 90 HE1 -0.61 -0.05 -0.09 -0.04 7.75 6.95 2fk5A1 PRO 91 HA -0.04 0.09 0.49 -0.51 4.44 4.48 2fk5A1 PRO 91 HB2 -0.06 -0.14 0.04 -0.04 2.28 2.08 2fk5A1 PRO 91 HB3 -0.08 0.09 0.08 -0.04 2.02 2.07 2fk5A1 PRO 91 HG2 -0.09 -0.05 0.00 -0.04 2.03 1.85 2fk5A1 PRO 91 HG3 -0.10 0.09 -0.05 -0.04 2.03 1.93 2fk5A1 PRO 91 HD2 -0.21 0.16 -0.02 -0.04 3.68 3.57 2fk5A1 PRO 91 HD3 -0.16 0.07 -0.21 -0.04 3.65 3.31 2fk5A1 ARG 92 H -0.02 0.28 0.29 -0.55 8.46 8.46 2fk5A1 ARG 92 HA 0.02 0.12 0.30 -0.75 4.34 4.03 2fk5A1 ARG 92 HB2 -0.00 -0.05 0.15 -0.04 1.90 1.95 2fk5A1 ARG 92 HB3 0.02 0.01 0.04 -0.04 1.80 1.82 2fk5A1 ARG 92 HG2 0.01 0.02 0.09 -0.04 1.67 1.75 2fk5A1 ARG 92 HG3 -0.01 0.13 0.25 -0.04 1.67 2.00 2fk5A1 ARG 92 HD2 -0.01 -0.03 0.08 -0.04 3.22 3.22 2fk5A1 ARG 92 HD3 0.00 -0.05 0.04 -0.04 3.22 3.17 2fk5A1 VAL 93 H -0.02 0.13 -0.04 -0.55 8.24 7.76 2fk5A1 VAL 93 HA 0.00 0.14 0.45 -0.75 4.13 3.97 2fk5A1 VAL 93 HB -0.07 -0.02 -0.00 -0.04 2.12 1.99 2fk5A1 VAL 93 HG13 -0.08 0.02 -0.23 -0.04 0.97 0.64 2fk5A1 VAL 93 HG23 -0.06 0.02 0.02 -0.04 0.95 0.89 2fk5A1 ALA 94 H -0.04 0.07 -0.27 -0.55 8.40 7.61 2fk5A1 ALA 94 HA -0.03 0.05 0.33 -0.75 4.34 3.93 2fk5A1 ALA 94 HB3 -0.06 0.04 -0.06 -0.04 1.41 1.29 2fk5A1 VAL 95 H -0.02 0.53 -0.30 -0.55 8.24 7.90 2fk5A1 VAL 95 HA -0.10 0.02 0.33 -0.75 4.13 3.62 2fk5A1 VAL 95 HB 0.03 0.10 -0.01 -0.04 2.12 2.20 2fk5A1 VAL 95 HG13 0.05 -0.02 -0.25 -0.04 0.97 0.70 2fk5A1 VAL 95 HG23 -0.06 0.05 -0.22 -0.04 0.95 0.69 2fk5A1 ALA 96 H 0.06 0.47 -0.18 -0.55 8.40 8.21 2fk5A1 ALA 96 HA 0.34 0.03 0.41 -0.75 4.34 4.37 2fk5A1 ALA 96 HB3 0.10 0.02 0.11 -0.04 1.41 1.59 2fk5A1 LEU 97 H 0.05 0.55 -0.18 -0.55 8.37 8.25 2fk5A1 LEU 97 HA 0.17 0.04 0.41 -0.75 4.35 4.22 2fk5A1 LEU 97 HB2 0.01 0.08 0.02 -0.04 1.64 1.72 2fk5A1 LEU 97 HB3 0.05 -0.05 0.00 -0.04 1.64 1.61 2fk5A1 LEU 97 HG 0.01 0.20 -0.04 -0.04 1.64 1.77 2fk5A1 LEU 97 HD13 -0.00 -0.01 -0.03 -0.04 0.93 0.85 2fk5A1 LEU 97 HD23 0.08 -0.04 -0.08 -0.04 0.89 0.82 2fk5A1 SER 98 H -0.06 0.36 -0.46 -0.55 8.46 7.74 2fk5A1 SER 98 HA -0.08 0.03 0.30 -0.75 4.49 3.98 2fk5A1 SER 98 HB2 -0.19 -0.06 -0.03 -0.04 3.95 3.63 2fk5A1 SER 98 HB3 -0.15 0.10 0.06 -0.04 3.93 3.90 2fk5A1 PHE 99 H -0.04 0.37 -0.40 -0.55 8.34 7.73 2fk5A1 PHE 99 HA -0.08 0.05 0.49 -0.75 4.62 4.33 2fk5A1 PHE 99 HB2 -0.45 0.10 0.05 -0.04 3.15 2.81 2fk5A1 PHE 99 HB3 -0.22 -0.05 0.06 -0.04 3.06 2.81 2fk5A1 PHE 99 HD2 -0.09 0.13 0.10 -0.04 7.28 7.38 2fk5A1 PHE 99 HE2 -0.02 -0.02 -0.08 -0.04 7.38 7.22 2fk5A1 PHE 99 HZ 0.01 0.03 0.03 -0.04 7.32 7.34 2fk5A1 HIS 100 H 0.05 0.35 -0.33 -0.55 8.41 7.94 2fk5A1 HIS 100 HA 0.07 0.16 0.83 -0.75 4.63 4.93 2fk5A1 HIS 100 HB2 0.06 0.06 0.08 -0.04 3.26 3.42 2fk5A1 HIS 100 HB3 0.04 -0.06 0.10 -0.04 3.20 3.24 2fk5A1 HIS 100 HD2 0.05 0.03 -0.06 -0.04 6.97 6.95 2fk5A1 HIS 100 HE1 0.03 -0.04 -0.04 -0.04 7.75 7.66 2fk5A1 LEU 101 H 0.05 0.32 -0.11 -0.55 8.37 8.08 2fk5A1 LEU 101 HA 0.04 0.16 0.97 -0.75 4.35 4.77 2fk5A1 LEU 101 HB2 0.01 -0.01 -0.18 -0.04 1.64 1.41 2fk5A1 LEU 101 HB3 0.01 0.01 0.03 -0.04 1.64 1.64 2fk5A1 LEU 101 HG 0.08 0.02 -0.30 -0.04 1.64 1.40 2fk5A1 LEU 101 HD13 0.01 -0.02 -0.12 -0.04 0.93 0.77 2fk5A1 LEU 101 HD23 0.03 0.04 -0.02 -0.04 0.89 0.91 2fk5A1 SER 102 H 0.01 0.13 0.19 -0.55 8.46 8.23 2fk5A1 SER 102 HA -0.02 0.23 0.79 -0.75 4.49 4.74 2fk5A1 SER 102 HB2 -0.01 0.01 0.14 -0.04 3.95 4.05 2fk5A1 SER 102 HB3 0.00 0.01 0.06 -0.04 3.93 3.96 2fk5A1 ARG 103 H -0.01 0.12 0.08 -0.55 8.46 8.09 2fk5A1 ARG 103 HA -0.05 0.19 0.58 -0.75 4.34 4.30 2fk5A1 ARG 103 HB2 -0.04 0.03 -0.16 -0.04 1.90 1.69 2fk5A1 ARG 103 HB3 -0.04 0.08 -0.18 -0.04 1.80 1.63 2fk5A1 ARG 103 HG2 -0.01 -0.13 -0.01 -0.04 1.67 1.49 2fk5A1 ARG 103 HG3 -0.01 0.00 -0.24 -0.04 1.67 1.38 2fk5A1 ARG 103 HD2 -0.01 0.04 -0.12 -0.04 3.22 3.10 2fk5A1 ARG 103 HD3 -0.01 0.01 -0.11 -0.04 3.22 3.07 2fk5A1 LEU 104 H -0.04 0.81 0.21 -0.55 8.37 8.79 2fk5A1 LEU 104 HA -0.02 0.14 0.84 -0.75 4.35 4.56 2fk5A1 LEU 104 HB2 -0.03 0.03 -0.07 -0.04 1.64 1.52 2fk5A1 LEU 104 HB3 -0.03 -0.02 0.10 -0.04 1.64 1.65 2fk5A1 LEU 104 HG -0.02 0.03 -0.10 -0.04 1.64 1.51 2fk5A1 LEU 104 HD13 -0.03 -0.01 -0.10 -0.04 0.93 0.74 2fk5A1 LEU 104 HD23 -0.03 -0.01 -0.45 -0.04 0.89 0.36 2fk5A1 ARG 105 H -0.02 0.21 0.06 -0.55 8.46 8.16 2fk5A1 ARG 105 HA -0.02 0.28 0.93 -0.75 4.34 4.78 2fk5A1 ARG 105 HB2 -0.02 -0.05 0.13 -0.04 1.90 1.92 2fk5A1 ARG 105 HB3 -0.02 0.10 0.02 -0.04 1.80 1.86 2fk5A1 ARG 105 HG2 -0.01 0.09 -0.09 -0.04 1.67 1.61 2fk5A1 ARG 105 HG3 -0.01 -0.08 -0.34 -0.04 1.67 1.20 2fk5A1 ARG 105 HD2 -0.01 -0.03 -0.07 -0.04 3.22 3.08 2fk5A1 ARG 105 HD3 -0.01 -0.01 -0.02 -0.04 3.22 3.13 2fk5A1 PRO 106 HA -0.03 -0.02 0.36 -0.51 4.44 4.24 2fk5A1 PRO 106 HB2 -0.01 0.06 -0.25 -0.04 2.28 2.04 2fk5A1 PRO 106 HB3 -0.01 -0.14 0.03 -0.04 2.02 1.85 2fk5A1 PRO 106 HG2 0.00 0.11 -0.23 -0.04 2.03 1.87 2fk5A1 PRO 106 HG3 -0.01 -0.00 -0.13 -0.04 2.03 1.85 2fk5A1 PRO 106 HD2 -0.01 0.34 0.00 -0.04 3.68 3.97 2fk5A1 PRO 106 HD3 -0.01 0.29 -0.01 -0.04 3.65 3.87 2fk5A1 LEU 107 H -0.05 0.03 0.20 -0.55 8.37 8.01 2fk5A1 LEU 107 HA -0.06 0.24 0.72 -0.75 4.35 4.50 2fk5A1 LEU 107 HB2 -0.09 -0.08 0.06 -0.04 1.64 1.49 2fk5A1 LEU 107 HB3 -0.11 -0.00 0.04 -0.04 1.64 1.52 2fk5A1 LEU 107 HG -0.14 0.04 0.01 -0.04 1.64 1.51 2fk5A1 LEU 107 HD13 -0.48 0.00 -0.02 -0.04 0.93 0.39 2fk5A1 LEU 107 HD23 -0.16 0.02 -0.00 -0.04 0.89 0.71 2fk5A1 ASP 108 H -0.02 -0.05 0.06 -0.55 8.40 7.84 2fk5A1 ASP 108 HA -0.02 0.22 0.65 -0.75 4.63 4.73 2fk5A1 ASP 108 HB2 -0.00 -0.03 0.08 -0.04 2.71 2.71 2fk5A1 ASP 108 HB3 -0.01 0.10 0.08 -0.04 2.70 2.83 2fk5A1 LEU 109 H -0.01 0.19 0.16 -0.55 8.37 8.15 2fk5A1 LEU 109 HA -0.01 0.16 0.32 -0.75 4.35 4.07 2fk5A1 LEU 109 HB2 -0.02 0.07 0.14 -0.04 1.64 1.78 2fk5A1 LEU 109 HB3 -0.03 -0.06 0.12 -0.04 1.64 1.63 2fk5A1 LEU 109 HG -0.07 -0.01 -0.19 -0.04 1.64 1.33 2fk5A1 LEU 109 HD13 -0.02 0.02 0.02 -0.04 0.93 0.90 2fk5A1 LEU 109 HD23 -0.06 0.01 -0.01 -0.04 0.89 0.79 2fk5A1 GLU 110 H 0.00 0.09 -0.09 -0.55 8.60 8.05 2fk5A1 GLU 110 HA -0.02 0.11 0.40 -0.75 4.29 4.03 2fk5A1 GLU 110 HB2 0.05 -0.06 0.06 -0.04 2.09 2.10 2fk5A1 GLU 110 HB3 0.16 0.07 -0.02 -0.04 1.99 2.15 2fk5A1 GLU 110 HG2 0.01 -0.05 0.04 -0.04 2.34 2.30 2fk5A1 GLU 110 HG3 0.04 0.03 0.02 -0.04 2.34 2.39 2fk5A1 GLY 111 H 0.03 0.04 -0.30 -0.55 8.43 7.65 2fk5A1 GLY 111 HA2 0.07 0.05 0.33 -0.51 4.01 3.96 2fk5A1 GLY 111 HA3 0.02 0.01 0.23 -0.51 4.01 3.76 2fk5A1 GLN 112 H 0.01 0.49 -0.19 -0.55 8.47 8.23 2fk5A1 GLN 112 HA -0.00 0.11 0.44 -0.75 4.36 4.16 2fk5A1 GLN 112 HB2 0.00 -0.01 0.03 -0.04 2.15 2.13 2fk5A1 GLN 112 HB3 -0.01 0.00 0.01 -0.04 2.02 1.98 2fk5A1 GLN 112 HG2 -0.01 0.16 -0.11 -0.04 2.40 2.40 2fk5A1 GLN 112 HG3 -0.01 0.14 -0.34 -0.04 2.39 2.14 2fk5A1 GLN 112 HE21 -0.02 -0.09 -0.03 -0.04 6.97 6.79 2fk5A1 GLN 112 HE22 -0.02 0.37 0.03 -0.04 7.69 8.02 2fk5A1 HIS 113 H 0.04 0.49 -0.20 -0.55 8.41 8.19 2fk5A1 HIS 113 HA -0.10 0.09 0.49 -0.75 4.63 4.35 2fk5A1 HIS 113 HB2 -0.17 -0.03 0.08 -0.04 3.26 3.09 2fk5A1 HIS 113 HB3 -0.35 0.00 0.16 -0.04 3.20 2.97 2fk5A1 HIS 113 HD2 -0.13 -0.01 0.00 -0.04 6.97 6.78 2fk5A1 HIS 113 HE1 -0.24 -0.03 -0.06 -0.04 7.75 7.37 2fk5A1 TYR 114 H 0.06 0.51 0.04 -0.55 8.29 8.36 2fk5A1 TYR 114 HA -0.09 0.12 0.62 -0.75 4.56 4.46 2fk5A1 TYR 114 HB2 0.02 0.03 0.09 -0.04 3.06 3.16 2fk5A1 TYR 114 HB3 -0.00 -0.02 -0.02 -0.04 2.98 2.90 2fk5A1 TYR 114 HD2 0.04 0.03 0.01 -0.04 7.15 7.19 2fk5A1 TYR 114 HE2 0.07 -0.04 -0.02 -0.04 6.85 6.83 2fk5A1 LEU 115 H 0.07 0.38 -0.04 -0.55 8.37 8.25 2fk5A1 LEU 115 HA 0.04 0.14 0.89 -0.75 4.35 4.67 2fk5A1 LEU 115 HB2 0.02 0.15 0.00 -0.04 1.64 1.77 2fk5A1 LEU 115 HB3 0.01 -0.02 -0.14 -0.04 1.64 1.45 2fk5A1 LEU 115 HG 0.07 -0.10 -0.12 -0.04 1.64 1.45 2fk5A1 LEU 115 HD13 -0.00 -0.03 -0.16 -0.04 0.93 0.69 2fk5A1 LEU 115 HD23 0.00 0.04 -0.11 -0.04 0.89 0.78 2fk5A1 LYS 116 H 0.01 0.27 0.01 -0.55 8.42 8.15 2fk5A1 LYS 116 HA -0.01 0.12 0.47 -0.75 4.32 4.14 2fk5A1 LYS 116 HB2 0.02 0.23 0.34 -0.04 1.87 2.41 2fk5A1 LYS 116 HB3 0.00 -0.08 0.11 -0.04 1.79 1.78 2fk5A1 LYS 116 HG2 -0.05 0.03 0.03 -0.04 1.46 1.42 2fk5A1 LYS 116 HG3 -0.05 -0.00 -0.45 -0.04 1.46 0.91 2fk5A1 LYS 116 HD2 -0.03 0.03 -0.03 -0.04 1.69 1.62 2fk5A1 LYS 116 HD3 -0.04 -0.06 0.01 -0.04 1.68 1.55 2fk5A1 LYS 116 HE2 -0.10 -0.05 0.01 -0.04 2.99 2.81 2fk5A1 LYS 116 HE3 -0.11 0.09 -0.03 -0.04 2.99 2.90 2fk5A1 GLU 117 H 0.05 0.66 0.33 -0.55 8.60 9.09 2fk5A1 GLU 117 HA 0.00 0.15 0.71 -0.75 4.29 4.40 2fk5A1 GLU 117 HB2 0.03 0.01 -0.20 -0.04 2.09 1.88 2fk5A1 GLU 117 HB3 0.08 0.01 0.05 -0.04 1.99 2.09 2fk5A1 GLU 117 HG2 -0.03 -0.03 -0.29 -0.04 2.34 1.95 2fk5A1 GLU 117 HG3 -0.01 -0.01 -0.14 -0.04 2.34 2.15 2fk5A1 VAL 118 H -0.03 0.60 0.18 -0.55 8.24 8.44 2fk5A1 VAL 118 HA -0.08 0.39 1.08 -0.75 4.13 4.77 2fk5A1 VAL 118 HB -0.04 -0.12 0.16 -0.04 2.12 2.07 2fk5A1 VAL 118 HG13 -0.05 0.03 -0.30 -0.04 0.97 0.61 2fk5A1 VAL 118 HG23 -0.02 0.00 -0.17 -0.04 0.95 0.72 2fk5A1 PRO 119 HA -0.13 0.09 0.67 -0.51 4.44 4.56 2fk5A1 PRO 119 HB2 -0.18 0.04 -0.01 -0.04 2.28 2.09 2fk5A1 PRO 119 HB3 -0.32 0.02 0.11 -0.04 2.02 1.79 2fk5A1 PRO 119 HG2 -0.25 -0.09 0.17 -0.04 2.03 1.83 2fk5A1 PRO 119 HG3 -0.76 0.07 0.10 -0.04 2.03 1.40 2fk5A1 PRO 119 HD2 -0.27 0.37 0.46 -0.04 3.68 4.20 2fk5A1 PRO 119 HD3 -0.72 0.18 0.12 -0.04 3.65 3.19 2fk5A1 VAL 120 H -0.07 0.66 0.27 -0.55 8.24 8.54 2fk5A1 VAL 120 HA -0.06 0.11 0.94 -0.75 4.13 4.36 2fk5A1 VAL 120 HB -0.05 0.03 0.05 -0.04 2.12 2.12 2fk5A1 VAL 120 HG13 -0.08 0.04 -0.12 -0.04 0.97 0.77 2fk5A1 VAL 120 HG23 -0.06 -0.02 -0.30 -0.04 0.95 0.53 2fk5A1 LEU 121 H -0.05 0.83 0.41 -0.55 8.37 9.02 2fk5A1 LEU 121 HA -0.04 0.12 0.81 -0.75 4.35 4.48 2fk5A1 LEU 121 HB2 -0.03 -0.05 0.13 -0.04 1.64 1.65 2fk5A1 LEU 121 HB3 -0.04 -0.07 0.03 -0.04 1.64 1.52 2fk5A1 LEU 121 HG -0.06 0.09 -0.09 -0.04 1.64 1.53 2fk5A1 LEU 121 HD13 -0.07 -0.03 -0.22 -0.04 0.93 0.57 2fk5A1 LEU 121 HD23 -0.06 0.02 -0.13 -0.04 0.89 0.68 2fk5A1 ALA 122 H -0.03 0.13 0.05 -0.55 8.40 8.00 2fk5A1 ALA 122 HA -0.03 0.20 0.92 -0.75 4.34 4.68 2fk5A1 ALA 122 HB3 -0.02 0.02 0.04 -0.04 1.41 1.41 2fk5A1 PRO 123 HA -0.01 0.07 0.49 -0.51 4.44 4.48 2fk5A1 PRO 123 HB2 -0.02 0.31 -0.05 -0.04 2.28 2.48 2fk5A1 PRO 123 HB3 -0.02 -0.07 0.03 -0.04 2.02 1.91 2fk5A1 PRO 123 HG2 -0.04 0.02 -0.06 -0.04 2.03 1.91 2fk5A1 PRO 123 HG3 -0.03 0.03 -0.05 -0.04 2.03 1.94 2fk5A1 PRO 123 HD2 -0.01 0.14 -0.09 -0.04 3.68 3.67 2fk5A1 PRO 123 HD3 -0.03 -0.04 -0.54 -0.04 3.65 3.01 2fk5A1 LYS 124 H -0.01 0.07 0.14 -0.55 8.42 8.06 2fk5A1 LYS 124 HA -0.00 0.12 0.37 -0.75 4.32 4.05 2fk5A1 LYS 124 HB2 -0.00 0.03 0.15 -0.04 1.87 2.00 2fk5A1 LYS 124 HB3 -0.01 -0.13 0.13 -0.04 1.79 1.74 2fk5A1 LYS 124 HG2 -0.00 -0.01 -0.21 -0.04 1.46 1.20 2fk5A1 LYS 124 HG3 0.00 0.05 0.04 -0.04 1.46 1.51 2fk5A1 LYS 124 HD2 -0.00 0.02 0.02 -0.04 1.69 1.69 2fk5A1 LYS 124 HD3 -0.00 -0.06 -0.01 -0.04 1.68 1.57 2fk5A1 LYS 124 HE2 0.00 -0.01 -0.03 -0.04 2.99 2.91 2fk5A1 LYS 124 HE3 0.00 0.03 -0.00 -0.04 2.99 2.98 2fk5A1 THR 125 H -0.01 0.01 -0.14 -0.55 8.28 7.58 2fk5A1 THR 125 HA -0.02 0.28 0.84 -0.75 4.39 4.74 2fk5A1 THR 125 HB -0.02 -0.03 0.04 -0.04 4.32 4.27 2fk5A1 THR 125 HG23 -0.01 0.03 -0.12 -0.04 1.22 1.08 2fk5A1 VAL 126 H -0.07 0.14 0.12 -0.55 8.24 7.88 2fk5A1 VAL 126 HA -0.02 0.13 0.88 -0.75 4.13 4.37 2fk5A1 VAL 126 HB 0.07 -0.05 0.06 -0.04 2.12 2.16 2fk5A1 VAL 126 HG13 0.01 0.06 -0.29 -0.04 0.97 0.71 2fk5A1 VAL 126 HG23 -0.13 0.04 -0.13 -0.04 0.95 0.68 2fk5A1 SER 127 H -0.08 0.11 0.10 -0.55 8.46 8.04 2fk5A1 SER 127 HA 0.03 0.19 0.96 -0.75 4.49 4.92 2fk5A1 SER 127 HB2 -0.48 0.10 -0.14 -0.04 3.95 3.39 2fk5A1 SER 127 HB3 -0.11 0.02 0.06 -0.04 3.93 3.85 2fk5A1 ALA 128 H 0.08 0.16 0.07 -0.55 8.40 8.16 2fk5A1 ALA 128 HA 0.06 0.04 0.37 -0.75 4.34 4.05 2fk5A1 ALA 128 HB3 0.04 0.05 0.03 -0.04 1.41 1.48 2fk5A1 THR 129 H 0.00 -0.01 -0.70 -0.55 8.28 7.01 2fk5A1 THR 129 HA 0.00 0.34 0.98 -0.75 4.39 4.95 2fk5A1 THR 129 HB -0.01 -0.12 0.02 -0.04 4.32 4.16 2fk5A1 THR 129 HG23 -0.01 0.15 -0.09 -0.04 1.22 1.24 2fk5A1 GLU 130 H -0.01 0.29 0.11 -0.55 8.60 8.45 2fk5A1 GLU 130 HA -0.02 0.11 0.35 -0.75 4.29 3.98 2fk5A1 GLU 130 HB2 -0.00 0.08 0.07 -0.04 2.09 2.19 2fk5A1 GLU 130 HB3 -0.01 0.01 0.05 -0.04 1.99 2.00 2fk5A1 GLU 130 HG2 -0.01 0.07 -0.02 -0.04 2.34 2.34 2fk5A1 GLU 130 HG3 -0.02 -0.01 -0.08 -0.04 2.34 2.19 2fk5A1 GLU 131 H -0.02 0.01 -0.39 -0.55 8.60 7.65 2fk5A1 GLU 131 HA -0.03 0.14 0.38 -0.75 4.29 4.02 2fk5A1 GLU 131 HB2 -0.02 -0.13 0.04 -0.04 2.09 1.94 2fk5A1 GLU 131 HB3 -0.02 0.10 -0.02 -0.04 1.99 2.00 2fk5A1 GLU 131 HG2 -0.01 -0.01 0.02 -0.04 2.34 2.29 2fk5A1 GLU 131 HG3 -0.01 0.00 0.03 -0.04 2.34 2.32 2fk5A1 ALA 132 H -0.04 0.00 -0.27 -0.55 8.40 7.55 2fk5A1 ALA 132 HA -0.07 0.10 0.34 -0.75 4.34 3.96 2fk5A1 ALA 132 HB3 -0.04 0.02 -0.10 -0.04 1.41 1.24 2fk5A1 ALA 133 H -0.06 0.62 -0.25 -0.55 8.40 8.15 2fk5A1 ALA 133 HA -0.17 -0.02 0.24 -0.75 4.34 3.64 2fk5A1 ALA 133 HB3 -0.05 -0.01 -0.09 -0.04 1.41 1.22 2fk5A1 LEU 134 H -0.06 0.79 -0.17 -0.55 8.37 8.38 2fk5A1 LEU 134 HA -0.06 0.04 0.42 -0.75 4.35 3.99 2fk5A1 LEU 134 HB2 -0.04 -0.00 0.13 -0.04 1.64 1.69 2fk5A1 LEU 134 HB3 -0.04 0.03 0.17 -0.04 1.64 1.75 2fk5A1 LEU 134 HG -0.04 -0.00 -0.15 -0.04 1.64 1.41 2fk5A1 LEU 134 HD13 -0.03 -0.00 0.03 -0.04 0.93 0.88 2fk5A1 LEU 134 HD23 -0.02 -0.01 -0.01 -0.04 0.89 0.80 2fk5A1 SER 135 H -0.07 0.58 -0.03 -0.55 8.46 8.39 2fk5A1 SER 135 HA -0.06 0.02 0.38 -0.75 4.49 4.09 2fk5A1 SER 135 HB2 -0.08 0.01 0.11 -0.04 3.95 3.95 2fk5A1 SER 135 HB3 -0.06 -0.03 -0.01 -0.04 3.93 3.80 2fk5A1 VAL 136 H -0.17 0.75 -0.09 -0.55 8.24 8.19 2fk5A1 VAL 136 HA -0.19 0.01 0.35 -0.75 4.13 3.55 2fk5A1 VAL 136 HB -0.41 0.09 0.03 -0.04 2.12 1.80 2fk5A1 VAL 136 HG13 -0.81 -0.02 -0.23 -0.04 0.97 -0.13 2fk5A1 VAL 136 HG23 -0.41 -0.01 -0.04 -0.04 0.95 0.45 2fk5A1 ALA 137 H -0.18 0.57 -0.17 -0.55 8.40 8.07 2fk5A1 ALA 137 HA -0.17 -0.01 0.30 -0.75 4.34 3.71 2fk5A1 ALA 137 HB3 -0.11 0.01 -0.09 -0.04 1.41 1.17 2fk5A1 GLU 138 H -0.08 0.64 -0.11 -0.55 8.60 8.51 2fk5A1 GLU 138 HA -0.04 0.04 0.38 -0.75 4.29 3.92 2fk5A1 GLU 138 HB2 -0.04 0.08 0.15 -0.04 2.09 2.25 2fk5A1 GLU 138 HB3 -0.02 -0.06 0.00 -0.04 1.99 1.87 2fk5A1 GLU 138 HG2 -0.04 0.08 0.06 -0.04 2.34 2.40 2fk5A1 GLU 138 HG3 -0.03 -0.08 0.00 -0.04 2.34 2.19 2fk5A1 ALA 139 H -0.06 0.56 -0.24 -0.55 8.40 8.12 2fk5A1 ALA 139 HA 0.07 -0.01 0.44 -0.75 4.34 4.08 2fk5A1 ALA 139 HB3 -0.05 0.01 0.09 -0.04 1.41 1.42 2fk5A1 LEU 140 H -0.06 0.62 -0.10 -0.55 8.37 8.29 2fk5A1 LEU 140 HA 0.02 0.22 0.49 -0.75 4.35 4.33 2fk5A1 LEU 140 HB2 -0.10 0.04 0.04 -0.04 1.64 1.57 2fk5A1 LEU 140 HB3 -0.06 -0.06 0.09 -0.04 1.64 1.56 2fk5A1 LEU 140 HG -0.12 0.17 -0.03 -0.04 1.64 1.63 2fk5A1 LEU 140 HD13 -0.16 -0.06 -0.17 -0.04 0.93 0.50 2fk5A1 LEU 140 HD23 0.00 -0.01 -0.30 -0.04 0.89 0.54 2fk5A1 ARG 141 H -0.02 0.35 -0.69 -0.55 8.46 7.55 2fk5A1 ARG 141 HA -0.03 -0.01 0.54 -0.75 4.34 4.08 2fk5A1 ARG 141 HB2 -0.03 0.17 0.15 -0.04 1.90 2.15 2fk5A1 ARG 141 HB3 -0.03 -0.10 0.08 -0.04 1.80 1.71 2fk5A1 ARG 141 HG2 -0.03 0.07 -0.03 -0.04 1.67 1.64 2fk5A1 ARG 141 HG3 -0.04 0.25 0.02 -0.04 1.67 1.87 2fk5A1 ARG 141 HD2 -0.02 -0.04 -0.01 -0.04 3.22 3.11 2fk5A1 ARG 141 HD3 -0.02 -0.06 0.07 -0.04 3.22 3.17 2fk5A1 GLU 142 H -0.02 0.36 -0.08 -0.55 8.60 8.31 2fk5A1 GLU 142 HA -0.14 0.17 0.98 -0.75 4.29 4.55 2fk5A1 GLU 142 HB2 -0.22 0.06 0.11 -0.04 2.09 2.00 2fk5A1 GLU 142 HB3 -0.37 -0.06 0.11 -0.04 1.99 1.63 2fk5A1 GLU 142 HG2 -0.06 -0.01 -0.19 -0.04 2.34 2.03 2fk5A1 GLU 142 HG3 -0.07 -0.05 -0.00 -0.04 2.34 2.17 2fk5A1 HIS 143 H 0.03 0.34 0.16 -0.55 8.41 8.40 2fk5A1 HIS 143 HA -0.02 0.18 1.02 -0.75 4.63 5.05 2fk5A1 HIS 143 HB2 -0.03 -0.00 0.04 -0.04 3.26 3.23 2fk5A1 HIS 143 HB3 -0.02 0.05 0.28 -0.04 3.20 3.46 2fk5A1 HIS 143 HD2 -0.02 0.11 0.14 -0.04 6.97 7.15 2fk5A1 HIS 143 HE1 -0.02 -0.06 0.01 -0.04 7.75 7.63 2fk5A1 ARG 144 H 0.06 0.24 0.26 -0.55 8.46 8.47 2fk5A1 ARG 144 HA 0.01 0.11 0.60 -0.75 4.34 4.30 2fk5A1 ARG 144 HB2 0.03 0.10 0.23 -0.04 1.90 2.22 2fk5A1 ARG 144 HB3 0.01 -0.06 0.20 -0.04 1.80 1.91 2fk5A1 ARG 144 HG2 0.00 0.02 0.06 -0.04 1.67 1.71 2fk5A1 ARG 144 HG3 0.02 0.06 0.10 -0.04 1.67 1.81 2fk5A1 ARG 144 HD2 0.00 0.06 -0.06 -0.04 3.22 3.18 2fk5A1 ARG 144 HD3 0.00 -0.02 -0.04 -0.04 3.22 3.12 2fk5A1 ALA 145 H 0.06 0.25 0.03 -0.55 8.40 8.19 2fk5A1 ALA 145 HA 0.02 0.20 0.76 -0.75 4.34 4.57 2fk5A1 ALA 145 HB3 -0.01 -0.02 0.03 -0.04 1.41 1.37 2fk5A1 CYS 146 H 0.05 0.51 0.42 -0.55 8.50 8.93 2fk5A1 CYS 146 HA -0.06 0.20 0.74 -0.75 4.58 4.71 2fk5A1 CYS 146 HB2 -0.06 0.08 0.10 -0.04 2.97 3.06 2fk5A1 CYS 146 HB3 -0.05 0.08 -0.17 -0.04 2.97 2.79 2fk5A1 LEU 147 H -0.05 0.82 0.35 -0.55 8.37 8.95 2fk5A1 LEU 147 HA -0.01 0.16 1.12 -0.75 4.35 4.87 2fk5A1 LEU 147 HB2 -0.06 0.09 0.06 -0.04 1.64 1.68 2fk5A1 LEU 147 HB3 -0.07 0.00 -0.11 -0.04 1.64 1.42 2fk5A1 LEU 147 HG -0.05 -0.05 -0.24 -0.04 1.64 1.27 2fk5A1 LEU 147 HD13 -0.06 0.01 -0.16 -0.04 0.93 0.68 2fk5A1 LEU 147 HD23 -0.08 0.01 -0.21 -0.04 0.89 0.57 2fk5A1 LEU 148 H 0.02 0.74 0.32 -0.55 8.37 8.90 2fk5A1 LEU 148 HA 0.02 0.19 0.89 -0.75 4.35 4.69 2fk5A1 LEU 148 HB2 0.19 -0.11 0.14 -0.04 1.64 1.82 2fk5A1 LEU 148 HB3 0.15 0.04 0.03 -0.04 1.64 1.82 2fk5A1 LEU 148 HG 0.20 -0.01 -0.15 -0.04 1.64 1.64 2fk5A1 LEU 148 HD13 0.32 -0.02 0.01 -0.04 0.93 1.20 2fk5A1 LEU 148 HD23 0.01 0.02 0.02 -0.04 0.89 0.90 2fk5A1 ARG 149 H -0.06 0.79 0.24 -0.55 8.46 8.88 2fk5A1 ARG 149 HA -0.28 -0.05 0.27 -0.75 4.34 3.53 2fk5A1 ARG 149 HB2 -0.13 0.10 0.00 -0.04 1.90 1.83 2fk5A1 ARG 149 HB3 -0.09 -0.04 0.14 -0.04 1.80 1.77 2fk5A1 ARG 149 HG2 -0.20 -0.06 -0.27 -0.04 1.67 1.10 2fk5A1 ARG 149 HG3 -0.55 -0.05 -0.23 -0.04 1.67 0.79 2fk5A1 ARG 149 HD2 -0.03 -0.07 -0.04 -0.04 3.22 3.05 2fk5A1 ARG 149 HD3 0.03 -0.03 -0.02 -0.04 3.22 3.16 2fk5A1 GLY 150 H -0.63 0.15 0.13 -0.55 8.43 7.54 2fk5A1 GLY 150 HA2 -0.31 0.01 0.31 -0.51 4.01 3.51 2fk5A1 GLY 150 HA3 -0.08 0.06 0.34 -0.51 4.01 3.83 2fk5A1 HIS 151 H 0.03 0.64 -0.34 -0.55 8.41 8.19 2fk5A1 HIS 151 HA 0.11 0.18 1.05 -0.75 4.63 5.22 2fk5A1 HIS 151 HB2 0.07 0.02 -0.14 -0.04 3.26 3.17 2fk5A1 HIS 151 HB3 0.07 -0.06 0.09 -0.04 3.20 3.26 2fk5A1 HIS 151 HD2 0.19 0.08 -0.05 -0.04 6.97 7.14 2fk5A1 HIS 151 HE1 0.26 -0.04 -0.04 -0.04 7.75 7.88 2fk5A1 GLY 152 H 0.00 0.27 0.24 -0.55 8.43 8.39 2fk5A1 GLY 152 HA2 -0.27 0.03 0.51 -0.51 4.01 3.78 2fk5A1 GLY 152 HA3 -0.73 0.15 0.52 -0.51 4.01 3.44 2fk5A1 ALA 153 H -0.42 0.57 0.43 -0.55 8.40 8.43 2fk5A1 ALA 153 HA -0.01 0.17 1.05 -0.75 4.34 4.79 2fk5A1 ALA 153 HB3 -0.10 0.00 -0.02 -0.04 1.41 1.25 2fk5A1 PHE 154 H 0.14 0.65 0.44 -0.55 8.34 9.01 2fk5A1 PHE 154 HA -0.01 0.33 1.12 -0.75 4.62 5.30 2fk5A1 PHE 154 HB2 -0.10 -0.01 0.08 -0.04 3.15 3.09 2fk5A1 PHE 154 HB3 -0.14 0.03 -0.03 -0.04 3.06 2.89 2fk5A1 PHE 154 HD2 -0.18 0.02 -0.17 -0.04 7.28 6.91 2fk5A1 PHE 154 HE2 -0.28 -0.03 -0.13 -0.04 7.38 6.90 2fk5A1 PHE 154 HZ -0.60 -0.06 -0.07 -0.04 7.32 6.55 2fk5A1 ALA 155 H 0.04 0.43 0.41 -0.55 8.40 8.73 2fk5A1 ALA 155 HA 0.01 0.32 1.11 -0.75 4.34 5.03 2fk5A1 ALA 155 HB3 -0.04 -0.02 0.03 -0.04 1.41 1.34 2fk5A1 VAL 156 H -0.00 0.81 0.43 -0.55 8.24 8.93 2fk5A1 VAL 156 HA -0.00 0.21 1.20 -0.75 4.13 4.79 2fk5A1 VAL 156 HB -0.01 -0.04 0.13 -0.04 2.12 2.16 2fk5A1 VAL 156 HG13 -0.05 0.02 -0.06 -0.04 0.97 0.84 2fk5A1 VAL 156 HG23 -0.00 0.05 0.04 -0.04 0.95 1.00 2fk5A1 GLY 157 H 0.03 0.53 0.40 -0.55 8.43 8.85 2fk5A1 GLY 157 HA2 0.01 0.14 0.90 -0.51 4.01 4.55 2fk5A1 GLY 157 HA3 0.02 0.17 0.40 -0.51 4.01 4.10 2fk5A1 LEU 158 H 0.02 0.07 0.19 -0.55 8.37 8.11 2fk5A1 LEU 158 HA 0.04 0.24 1.09 -0.75 4.35 4.97 2fk5A1 LEU 158 HB2 0.02 -0.04 0.02 -0.04 1.64 1.61 2fk5A1 LEU 158 HB3 0.02 0.05 0.07 -0.04 1.64 1.74 2fk5A1 LEU 158 HG 0.02 -0.06 -0.36 -0.04 1.64 1.20 2fk5A1 LEU 158 HD13 0.01 0.02 -0.06 -0.04 0.93 0.85 2fk5A1 LEU 158 HD23 0.02 0.03 -0.15 -0.04 0.89 0.75 2fk5A1 LYS 159 H 0.02 -0.07 0.07 -0.55 8.42 7.89 2fk5A1 LYS 159 HA 0.02 0.09 0.40 -0.75 4.32 4.08 2fk5A1 LYS 159 HB2 0.02 -0.04 -0.17 -0.04 1.87 1.64 2fk5A1 LYS 159 HB3 0.02 -0.09 0.01 -0.04 1.79 1.68 2fk5A1 LYS 159 HG2 0.02 0.06 0.03 -0.04 1.46 1.53 2fk5A1 LYS 159 HG3 0.02 -0.04 0.06 -0.04 1.46 1.46 2fk5A1 LYS 159 HD2 0.01 0.08 -0.09 -0.04 1.69 1.65 2fk5A1 LYS 159 HD3 0.02 -0.05 -0.02 -0.04 1.68 1.59 2fk5A1 LYS 159 HE2 0.02 0.02 0.01 -0.04 2.99 3.01 2fk5A1 LYS 159 HE3 0.02 0.01 -0.00 -0.04 2.99 2.97 2fk5A1 GLU 160 H 0.02 0.06 0.16 -0.55 8.60 8.30 2fk5A1 GLU 160 HA 0.03 0.22 0.42 -0.75 4.29 4.21 2fk5A1 GLU 160 HB2 0.02 0.06 0.14 -0.04 2.09 2.26 2fk5A1 GLU 160 HB3 0.02 -0.10 0.14 -0.04 1.99 2.00 2fk5A1 GLU 160 HG2 0.02 -0.04 -0.24 -0.04 2.34 2.04 2fk5A1 GLU 160 HG3 0.02 0.07 0.05 -0.04 2.34 2.44 2fk5A1 ALA 161 H 0.02 -0.00 -0.06 -0.55 8.40 7.82 2fk5A1 ALA 161 HA 0.03 0.21 0.57 -0.75 4.34 4.39 2fk5A1 ALA 161 HB3 0.02 -0.02 0.09 -0.04 1.41 1.46 2fk5A1 PRO 162 HA 0.06 0.22 0.42 -0.51 4.44 4.63 2fk5A1 PRO 162 HB2 0.12 -0.02 0.03 -0.04 2.28 2.37 2fk5A1 PRO 162 HB3 0.08 0.27 0.19 -0.04 2.02 2.51 2fk5A1 PRO 162 HG2 0.07 -0.17 0.14 -0.04 2.03 2.03 2fk5A1 PRO 162 HG3 0.06 0.09 0.13 -0.04 2.03 2.27 2fk5A1 PRO 162 HD2 0.04 0.00 0.28 -0.04 3.68 3.96 2fk5A1 PRO 162 HD3 0.04 0.32 0.30 -0.04 3.65 4.27 2fk5A1 GLU 163 H 0.05 0.14 -0.14 -0.55 8.60 8.10 2fk5A1 GLU 163 HA 0.03 0.12 0.41 -0.75 4.29 4.09 2fk5A1 GLU 163 HB2 0.02 0.05 0.01 -0.04 2.09 2.12 2fk5A1 GLU 163 HB3 0.06 -0.00 0.01 -0.04 1.99 2.02 2fk5A1 GLU 163 HG2 0.02 -0.03 -0.11 -0.04 2.34 2.19 2fk5A1 GLU 163 HG3 0.02 0.06 -0.09 -0.04 2.34 2.29 2fk5A1 GLU 164 H 0.02 0.13 -0.35 -0.55 8.60 7.85 2fk5A1 GLU 164 HA -0.00 0.09 0.46 -0.75 4.29 4.09 2fk5A1 GLU 164 HB2 0.02 0.08 0.03 -0.04 2.09 2.18 2fk5A1 GLU 164 HB3 0.01 0.02 0.02 -0.04 1.99 2.00 2fk5A1 GLU 164 HG2 0.01 0.04 -0.03 -0.04 2.34 2.32 2fk5A1 GLU 164 HG3 0.02 -0.09 -0.01 -0.04 2.34 2.22 2fk5A1 ALA 165 H 0.02 0.59 -0.21 -0.55 8.40 8.26 2fk5A1 ALA 165 HA 0.02 -0.13 0.42 -0.75 4.34 3.89 2fk5A1 ALA 165 HB3 0.04 0.13 -0.17 -0.04 1.41 1.38 2fk5A1 LEU 166 H -0.01 0.56 -0.18 -0.55 8.37 8.19 2fk5A1 LEU 166 HA -0.04 0.04 0.39 -0.75 4.35 3.99 2fk5A1 LEU 166 HB2 -0.12 0.09 0.07 -0.04 1.64 1.64 2fk5A1 LEU 166 HB3 -0.12 0.06 0.08 -0.04 1.64 1.63 2fk5A1 LEU 166 HG -0.27 -0.02 -0.23 -0.04 1.64 1.07 2fk5A1 LEU 166 HD13 -0.18 0.00 -0.03 -0.04 0.93 0.68 2fk5A1 LEU 166 HD23 -0.70 -0.02 -0.22 -0.04 0.89 -0.08 2fk5A1 LEU 167 H -0.04 0.47 -0.18 -0.55 8.37 8.07 2fk5A1 LEU 167 HA -0.01 0.03 0.42 -0.75 4.35 4.03 2fk5A1 LEU 167 HB2 -0.02 0.05 0.14 -0.04 1.64 1.77 2fk5A1 LEU 167 HB3 0.00 -0.03 0.01 -0.04 1.64 1.58 2fk5A1 LEU 167 HG -0.07 0.11 0.09 -0.04 1.64 1.73 2fk5A1 LEU 167 HD13 -0.03 -0.03 -0.05 -0.04 0.93 0.78 2fk5A1 LEU 167 HD23 -0.15 -0.01 -0.01 -0.04 0.89 0.68 2fk5A1 GLU 168 H -0.01 0.41 -0.40 -0.55 8.60 8.06 2fk5A1 GLU 168 HA -0.05 0.02 0.47 -0.75 4.29 3.97 2fk5A1 GLU 168 HB2 -0.01 0.05 0.17 -0.04 2.09 2.26 2fk5A1 GLU 168 HB3 -0.01 0.09 0.27 -0.04 1.99 2.30 2fk5A1 GLU 168 HG2 -0.05 0.11 -0.12 -0.04 2.34 2.25 2fk5A1 GLU 168 HG3 -0.05 -0.00 0.07 -0.04 2.34 2.32 2fk5A1 ALA 169 H -0.01 0.54 -0.15 -0.55 8.40 8.24 2fk5A1 ALA 169 HA -0.04 0.14 0.14 -0.75 4.34 3.82 2fk5A1 ALA 169 HB3 -0.00 0.04 -0.11 -0.04 1.41 1.30 2fk5A1 TYR 170 H 0.04 0.63 -0.18 -0.55 8.29 8.23 2fk5A1 TYR 170 HA -0.14 -0.01 0.37 -0.75 4.56 4.03 2fk5A1 TYR 170 HB2 -0.22 -0.02 0.06 -0.04 3.06 2.84 2fk5A1 TYR 170 HB3 -0.15 0.10 0.15 -0.04 2.98 3.04 2fk5A1 TYR 170 HD2 -0.14 0.06 -0.04 -0.04 7.15 7.00 2fk5A1 TYR 170 HE2 -0.07 -0.01 -0.16 -0.04 6.85 6.57 2fk5A1 GLY 171 H -0.06 0.54 -0.31 -0.55 8.43 8.07 2fk5A1 GLY 171 HA2 -0.44 -0.03 0.38 -0.51 4.01 3.40 2fk5A1 GLY 171 HA3 -0.21 0.10 0.30 -0.51 4.01 3.69 2fk5A1 LEU 172 H -0.18 0.52 -0.23 -0.55 8.37 7.93 2fk5A1 LEU 172 HA -0.16 -0.01 0.42 -0.75 4.35 3.84 2fk5A1 LEU 172 HB2 -0.09 0.14 0.12 -0.04 1.64 1.77 2fk5A1 LEU 172 HB3 -0.07 -0.04 -0.02 -0.04 1.64 1.47 2fk5A1 LEU 172 HG -0.14 0.10 0.06 -0.04 1.64 1.61 2fk5A1 LEU 172 HD13 -0.03 0.01 0.07 -0.04 0.93 0.94 2fk5A1 LEU 172 HD23 -0.07 -0.02 -0.05 -0.04 0.89 0.72 2fk5A1 MET 173 H -0.19 0.51 -0.25 -0.55 8.47 7.99 2fk5A1 MET 173 HA -0.12 0.03 0.39 -0.75 4.52 4.07 2fk5A1 MET 173 HB2 -0.12 0.07 0.05 -0.04 2.15 2.11 2fk5A1 MET 173 HB3 -0.22 0.15 0.12 -0.04 2.03 2.04 2fk5A1 MET 173 HG2 -0.10 -0.02 -0.12 -0.04 2.63 2.35 2fk5A1 MET 173 HG3 -0.13 -0.05 -0.20 -0.04 2.56 2.14 2fk5A1 MET 173 HE3 -0.12 -0.01 -0.22 -0.04 2.10 1.72 2fk5A1 THR 174 H -0.39 0.56 -0.12 -0.55 8.28 7.77 2fk5A1 THR 174 HA -0.18 0.01 0.41 -0.75 4.39 3.88 2fk5A1 THR 174 HB -0.18 -0.05 0.02 -0.04 4.32 4.07 2fk5A1 THR 174 HG23 -0.59 0.06 -0.01 -0.04 1.22 0.63 2fk5A1 THR 175 H -0.17 0.59 -0.24 -0.55 8.28 7.90 2fk5A1 THR 175 HA -0.05 -0.04 0.38 -0.75 4.39 3.92 2fk5A1 THR 175 HB -0.07 0.18 0.12 -0.04 4.32 4.51 2fk5A1 THR 175 HG23 0.08 -0.03 -0.22 -0.04 1.22 1.00 2fk5A1 LEU 176 H -0.09 0.58 -0.31 -0.55 8.37 8.00 2fk5A1 LEU 176 HA -0.04 0.01 0.38 -0.75 4.35 3.95 2fk5A1 LEU 176 HB2 -0.05 0.08 0.05 -0.04 1.64 1.68 2fk5A1 LEU 176 HB3 -0.08 0.19 0.16 -0.04 1.64 1.87 2fk5A1 LEU 176 HG -0.07 -0.09 -0.32 -0.04 1.64 1.13 2fk5A1 LEU 176 HD13 -0.04 -0.02 -0.06 -0.04 0.93 0.77 2fk5A1 LEU 176 HD23 -0.06 0.01 -0.12 -0.04 0.89 0.67 2fk5A1 GLU 177 H -0.08 0.53 -0.09 -0.55 8.60 8.40 2fk5A1 GLU 177 HA -0.06 -0.05 0.46 -0.75 4.29 3.89 2fk5A1 GLU 177 HB2 -0.07 -0.01 0.11 -0.04 2.09 2.08 2fk5A1 GLU 177 HB3 -0.07 0.15 0.13 -0.04 1.99 2.16 2fk5A1 GLU 177 HG2 -0.05 0.13 -0.00 -0.04 2.34 2.38 2fk5A1 GLU 177 HG3 -0.05 0.03 -0.16 -0.04 2.34 2.11 2fk5A1 GLU 178 H -0.06 0.61 -0.17 -0.55 8.60 8.44 2fk5A1 GLU 178 HA -0.03 0.02 0.45 -0.75 4.29 3.98 2fk5A1 GLU 178 HB2 -0.02 0.07 0.13 -0.04 2.09 2.23 2fk5A1 GLU 178 HB3 -0.01 -0.08 0.04 -0.04 1.99 1.91 2fk5A1 GLU 178 HG2 -0.02 -0.05 0.04 -0.04 2.34 2.26 2fk5A1 GLU 178 HG3 -0.05 0.47 0.16 -0.04 2.34 2.88 2fk5A1 SER 179 H -0.03 0.68 -0.16 -0.55 8.46 8.40 2fk5A1 SER 179 HA -0.02 -0.08 0.47 -0.75 4.49 4.11 2fk5A1 SER 179 HB2 -0.03 0.22 0.15 -0.04 3.95 4.25 2fk5A1 SER 179 HB3 -0.02 -0.07 -0.01 -0.04 3.93 3.79 2fk5A1 ALA 180 H -0.06 0.53 -0.23 -0.55 8.40 8.10 2fk5A1 ALA 180 HA -0.05 0.05 0.38 -0.75 4.34 3.97 2fk5A1 ALA 180 HB3 -0.06 0.03 -0.03 -0.04 1.41 1.31 2fk5A1 GLN 181 H -0.12 0.65 -0.09 -0.55 8.47 8.37 2fk5A1 GLN 181 HA -0.39 0.00 0.47 -0.75 4.36 3.68 2fk5A1 GLN 181 HB2 -0.14 0.11 0.18 -0.04 2.15 2.26 2fk5A1 GLN 181 HB3 -0.51 -0.03 0.04 -0.04 2.02 1.48 2fk5A1 GLN 181 HG2 -0.16 -0.09 0.06 -0.04 2.40 2.16 2fk5A1 GLN 181 HG3 -0.10 0.28 0.12 -0.04 2.39 2.65 2fk5A1 GLN 181 HE21 0.00 0.08 0.01 -0.04 6.97 7.02 2fk5A1 GLN 181 HE22 -0.03 -0.12 0.02 -0.04 7.69 7.52 2fk5A1 ILE 182 H -0.09 0.62 -0.12 -0.55 8.25 8.11 2fk5A1 ILE 182 HA 0.09 0.01 0.43 -0.75 4.18 3.96 2fk5A1 ILE 182 HB -0.02 0.07 0.20 -0.04 1.89 2.10 2fk5A1 ILE 182 HG12 0.08 -0.02 0.05 -0.04 1.49 1.56 2fk5A1 ILE 182 HG13 0.03 0.19 0.11 -0.04 1.21 1.50 2fk5A1 ILE 182 HG23 0.02 -0.02 -0.09 -0.04 0.93 0.80 2fk5A1 ILE 182 HD13 0.01 -0.04 -0.02 -0.04 0.88 0.79 2fk5A1 LEU 183 H -0.06 0.52 -0.24 -0.55 8.37 8.04 2fk5A1 LEU 183 HA -0.02 -0.00 0.43 -0.75 4.35 4.00 2fk5A1 LEU 183 HB2 -0.04 0.15 0.20 -0.04 1.64 1.90 2fk5A1 LEU 183 HB3 -0.01 -0.01 -0.03 -0.04 1.64 1.55 2fk5A1 LEU 183 HG -0.05 -0.05 0.06 -0.04 1.64 1.57 2fk5A1 LEU 183 HD13 -0.03 -0.01 -0.16 -0.04 0.93 0.69 2fk5A1 LEU 183 HD23 -0.07 0.04 0.02 -0.04 0.89 0.85 2fk5A1 LEU 184 H -0.10 0.54 -0.12 -0.55 8.37 8.14 2fk5A1 LEU 184 HA 0.03 0.04 0.43 -0.75 4.35 4.09 2fk5A1 LEU 184 HB2 -0.07 0.01 0.10 -0.04 1.64 1.65 2fk5A1 LEU 184 HB3 -0.28 0.07 0.23 -0.04 1.64 1.62 2fk5A1 LEU 184 HG 0.05 -0.01 -0.27 -0.04 1.64 1.37 2fk5A1 LEU 184 HD13 0.05 -0.00 0.01 -0.04 0.93 0.94 2fk5A1 LEU 184 HD23 -0.05 -0.01 -0.01 -0.04 0.89 0.78 2fk5A1 TYR 185 H -0.18 0.75 0.03 -0.55 8.29 8.34 2fk5A1 TYR 185 HA 0.09 -0.01 0.39 -0.75 4.56 4.28 2fk5A1 TYR 185 HB2 0.05 0.05 0.14 -0.04 3.06 3.26 2fk5A1 TYR 185 HB3 0.05 -0.04 0.01 -0.04 2.98 2.97 2fk5A1 TYR 185 HD2 0.04 -0.04 -0.06 -0.04 7.15 7.05 2fk5A1 TYR 185 HE2 0.02 -0.02 -0.03 -0.04 6.85 6.78 2fk5A1 HIS 186 H 0.25 0.68 -0.15 -0.55 8.41 8.65 2fk5A1 HIS 186 HA 0.10 -0.03 0.45 -0.75 4.63 4.39 2fk5A1 HIS 186 HB2 0.04 -0.03 0.14 -0.04 3.26 3.37 2fk5A1 HIS 186 HB3 0.05 0.15 0.21 -0.04 3.20 3.56 2fk5A1 HIS 186 HD2 0.00 -0.04 0.02 -0.04 6.97 6.90 2fk5A1 HIS 186 HE1 0.04 0.00 -0.04 -0.04 7.75 7.71 2fk5A1 ARG 187 H 0.21 0.53 -0.18 -0.55 8.46 8.47 2fk5A1 ARG 187 HA 0.13 0.01 0.46 -0.75 4.34 4.19 2fk5A1 ARG 187 HB2 0.14 0.04 0.14 -0.04 1.90 2.18 2fk5A1 ARG 187 HB3 0.10 0.09 0.19 -0.04 1.80 2.14 2fk5A1 ARG 187 HG2 0.05 -0.01 -0.15 -0.04 1.67 1.52 2fk5A1 ARG 187 HG3 0.07 -0.04 0.05 -0.04 1.67 1.71 2fk5A1 ARG 187 HD2 0.05 -0.01 0.00 -0.04 3.22 3.22 2fk5A1 ARG 187 HD3 0.04 -0.00 -0.01 -0.04 3.22 3.20 2fk5A1 LEU 188 H 0.15 0.64 0.01 -0.55 8.37 8.63 2fk5A1 LEU 188 HA 0.06 0.04 0.47 -0.75 4.35 4.17 2fk5A1 LEU 188 HB2 0.18 0.03 0.11 -0.04 1.64 1.93 2fk5A1 LEU 188 HB3 0.09 -0.04 0.02 -0.04 1.64 1.68 2fk5A1 LEU 188 HG 0.13 0.21 0.01 -0.04 1.64 1.94 2fk5A1 LEU 188 HD13 0.12 -0.02 -0.03 -0.04 0.93 0.95 2fk5A1 LEU 188 HD23 0.06 -0.02 -0.03 -0.04 0.89 0.85 2fk5A1 TRP 189 H 0.28 0.60 -0.11 -0.55 7.97 8.19 2fk5A1 TRP 189 HA -0.02 0.01 0.42 -0.75 4.62 4.27 2fk5A1 TRP 189 HB2 -0.02 -0.01 0.11 -0.04 3.23 3.27 2fk5A1 TRP 189 HB3 -0.08 0.12 0.16 -0.04 3.23 3.39 2fk5A1 TRP 189 HD1 -0.10 0.03 -0.25 -0.04 7.22 6.87 2fk5A1 TRP 189 HE1 -0.04 -0.03 -0.06 -0.04 10.20 10.03 2fk5A1 TRP 189 HE3 -0.03 0.01 0.00 -0.04 7.59 7.53 2fk5A1 TRP 189 HZ2 -0.02 -0.02 -0.02 -0.04 7.44 7.34 2fk5A1 TRP 189 HZ3 -0.03 -0.02 -0.01 -0.04 7.13 7.03 2fk5A1 TRP 189 HH2 -0.02 -0.02 -0.01 -0.04 7.19 7.10 2fk5A1 GLN 190 H 0.14 0.45 -0.15 -0.55 8.47 8.36 2fk5A1 GLN 190 HA 0.04 -0.03 0.40 -0.75 4.36 4.02 2fk5A1 GLN 190 HB2 -0.04 -0.03 0.13 -0.04 2.15 2.16 2fk5A1 GLN 190 HB3 0.01 0.12 0.20 -0.04 2.02 2.31 2fk5A1 GLN 190 HG2 0.03 -0.04 -0.02 -0.04 2.40 2.33 2fk5A1 GLN 190 HG3 0.01 0.05 -0.27 -0.04 2.39 2.14 2fk5A1 GLN 190 HE21 0.03 -0.05 -0.01 -0.04 6.97 6.90 2fk5A1 GLN 190 HE22 0.02 0.02 -0.03 -0.04 7.69 7.65 2fk5A1 GLY 191 H 0.01 0.53 -0.18 -0.55 8.43 8.25 2fk5A1 GLY 191 HA2 -0.02 0.01 0.42 -0.51 4.01 3.91 2fk5A1 GLY 191 HA3 -0.01 -0.01 0.34 -0.51 4.01 3.82 2fk5A1 ALA 192 H -0.12 0.36 -0.38 -0.55 8.40 7.71 2fk5A1 ALA 192 HA -0.10 0.06 0.61 -0.75 4.34 4.16 2fk5A1 ALA 192 HB3 -0.19 -0.03 0.10 -0.04 1.41 1.25 2fk5A1 GLY 193 H -0.15 0.34 -0.48 -0.55 8.43 7.59 2fk5A1 GLY 193 HA2 -0.18 0.13 0.50 -0.51 4.01 3.96 2fk5A1 GLY 193 HA3 -0.17 -0.08 0.25 -0.51 4.01 3.50 2fk5A1 PRO 194 HA -0.07 0.02 0.35 -0.51 4.44 4.23 2fk5A1 PRO 194 HB2 -0.04 -0.02 -0.01 -0.04 2.28 2.18 2fk5A1 PRO 194 HB3 -0.03 -0.02 0.08 -0.04 2.02 2.02 2fk5A1 PRO 194 HG2 -0.02 0.00 0.09 -0.04 2.03 2.06 2fk5A1 PRO 194 HG3 -0.02 0.03 0.06 -0.04 2.03 2.06 2fk5A1 PRO 194 HD2 -0.04 0.03 0.22 -0.04 3.68 3.85 2fk5A1 PRO 194 HD3 -0.04 0.21 0.49 -0.04 3.65 4.27 2fk5A1 ALA 195 H -0.08 0.13 -0.00 -0.55 8.40 7.90 2fk5A1 ALA 195 HA -0.08 0.18 0.74 -0.75 4.34 4.44 2fk5A1 ALA 195 HB3 -0.16 0.07 0.07 -0.04 1.41 1.34 2fk5A1 LEU 196 H -0.04 0.21 -0.08 -0.55 8.37 7.91 2fk5A1 LEU 196 HA -0.02 0.18 0.48 -0.75 4.35 4.24 2fk5A1 LEU 196 HB2 -0.02 0.03 0.07 -0.04 1.64 1.68 2fk5A1 LEU 196 HB3 -0.01 0.03 0.07 -0.04 1.64 1.68 2fk5A1 LEU 196 HG -0.01 -0.06 -0.04 -0.04 1.64 1.49 2fk5A1 LEU 196 HD13 -0.01 0.01 0.01 -0.04 0.93 0.90 2fk5A1 LEU 196 HD23 0.00 0.02 -0.01 -0.04 0.89 0.86