============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. PHE 9 1.000 54.000 19.506 35.140 -99.200 -91.000 TYR 13 0.840 52.157 21.838 45.776 -99.200 -91.000 TYR 36 0.840 38.764 12.266 44.038 -99.200 -91.000 TYR 48 0.840 50.621 20.056 50.354 -99.200 -91.000 TRP 51 1.040 44.505 15.062 40.096 -99.200 -91.000 TRP6 51 1.020 45.634 16.820 38.984 -99.200 -91.000 TYR 78 0.840 36.599 19.725 33.374 -99.200 -91.000 HIS 89 0.900 42.639 16.633 42.757 -99.200 -91.000 TYR 100 0.840 34.643 31.176 32.546 -99.200 -91.000 TYR 104 0.840 22.065 18.664 26.624 -99.200 -91.000 TYR 134 0.840 29.461 27.607 26.047 -99.200 -91.000 TYR 145 0.840 40.949 18.155 31.178 -99.200 -91.000 TRP 163 1.040 32.355 30.673 18.888 -99.200 -91.000 TRP6 163 1.020 31.011 32.621 18.978 -99.200 -91.000 PHE 164 1.000 33.739 30.661 24.430 -99.200 -91.000 TYR 170 0.840 50.205 25.988 25.875 -99.200 -91.000 PHE 189 1.000 44.434 7.366 20.452 -99.200 -91.000 PHE 201 1.000 43.928 23.473 19.497 -99.200 -91.000 PHE 212 1.000 47.347 5.359 35.913 -99.200 -91.000 HIS 216 0.900 40.119 6.620 27.254 -99.200 -91.000 PHE 218 1.000 46.331 13.360 20.489 -99.200 -91.000 TRP 222 1.040 43.405 29.229 18.946 -99.200 -91.000 TRP6 222 1.020 42.451 27.701 17.411 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fbnA1 GLU 2 HA -0.00 -0.11 0.17 -0.75 4.29 3.59 1fbnA1 GLU 2 HB2 -0.00 0.12 0.02 -0.04 2.09 2.18 1fbnA1 GLU 2 HB3 -0.00 -0.06 0.09 -0.04 1.99 1.98 1fbnA1 GLU 2 HG2 -0.00 -0.04 0.04 -0.04 2.34 2.30 1fbnA1 GLU 2 HG3 -0.00 0.14 0.07 -0.04 2.34 2.51 1fbnA1 ASP 3 H -0.00 0.01 0.07 -0.55 8.40 7.93 1fbnA1 ASP 3 HA -0.01 0.02 0.47 -0.75 4.63 4.36 1fbnA1 ASP 3 HB2 -0.01 -0.05 0.09 -0.04 2.71 2.70 1fbnA1 ASP 3 HB3 -0.01 0.05 -0.05 -0.04 2.70 2.65 1fbnA1 ILE 4 H -0.01 0.11 0.21 -0.55 8.25 8.01 1fbnA1 ILE 4 HA -0.01 0.31 0.88 -0.75 4.18 4.60 1fbnA1 ILE 4 HB -0.02 -0.06 0.08 -0.04 1.89 1.85 1fbnA1 ILE 4 HG12 -0.01 0.03 -0.02 -0.04 1.49 1.44 1fbnA1 ILE 4 HG13 -0.01 0.20 -0.11 -0.04 1.21 1.25 1fbnA1 ILE 4 HG23 -0.03 -0.03 -0.18 -0.04 0.93 0.65 1fbnA1 ILE 4 HD13 -0.01 -0.03 -0.02 -0.04 0.88 0.78 1fbnA1 LYS 5 H -0.02 0.59 0.22 -0.55 8.42 8.64 1fbnA1 LYS 5 HA -0.03 0.12 0.78 -0.75 4.32 4.43 1fbnA1 LYS 5 HB2 -0.01 0.05 -0.28 -0.04 1.87 1.58 1fbnA1 LYS 5 HB3 -0.02 -0.05 0.05 -0.04 1.79 1.74 1fbnA1 LYS 5 HG2 -0.01 -0.02 -0.30 -0.04 1.46 1.09 1fbnA1 LYS 5 HG3 -0.01 0.03 -0.03 -0.04 1.46 1.41 1fbnA1 LYS 5 HD2 -0.01 0.00 -0.08 -0.04 1.69 1.56 1fbnA1 LYS 5 HD3 -0.01 -0.03 -0.10 -0.04 1.68 1.51 1fbnA1 LYS 5 HE2 -0.01 0.01 -0.05 -0.04 2.99 2.90 1fbnA1 LYS 5 HE3 -0.01 -0.01 -0.05 -0.04 2.99 2.88 1fbnA1 ILE 6 H -0.06 0.23 0.06 -0.55 8.25 7.93 1fbnA1 ILE 6 HA -0.05 0.41 1.05 -0.75 4.18 4.84 1fbnA1 ILE 6 HB -0.23 -0.02 0.10 -0.04 1.89 1.70 1fbnA1 ILE 6 HG12 -0.14 0.02 -0.14 -0.04 1.49 1.19 1fbnA1 ILE 6 HG13 -0.13 -0.06 -0.28 -0.04 1.21 0.70 1fbnA1 ILE 6 HG23 -0.43 -0.00 -0.26 -0.04 0.93 0.20 1fbnA1 ILE 6 HD13 -0.37 -0.00 -0.14 -0.04 0.88 0.33 1fbnA1 LYS 7 H 0.02 0.49 0.20 -0.55 8.42 8.58 1fbnA1 LYS 7 HA 0.07 0.19 1.02 -0.75 4.32 4.84 1fbnA1 LYS 7 HB2 0.01 0.03 0.08 -0.04 1.87 1.95 1fbnA1 LYS 7 HB3 0.01 -0.03 -0.12 -0.04 1.79 1.60 1fbnA1 LYS 7 HG2 -0.01 -0.02 -0.04 -0.04 1.46 1.35 1fbnA1 LYS 7 HG3 -0.01 -0.03 -0.24 -0.04 1.46 1.14 1fbnA1 LYS 7 HD2 -0.02 0.09 -0.06 -0.04 1.69 1.66 1fbnA1 LYS 7 HD3 -0.02 -0.03 -0.05 -0.04 1.68 1.54 1fbnA1 LYS 7 HE2 -0.06 -0.02 -0.09 -0.04 2.99 2.79 1fbnA1 LYS 7 HE3 -0.05 0.01 -0.04 -0.04 2.99 2.87 1fbnA1 GLU 8 H 0.10 0.12 0.15 -0.55 8.60 8.42 1fbnA1 GLU 8 HA -0.21 0.20 0.69 -0.75 4.29 4.22 1fbnA1 GLU 8 HB2 0.17 -0.04 0.09 -0.04 2.09 2.28 1fbnA1 GLU 8 HB3 0.03 -0.03 0.14 -0.04 1.99 2.10 1fbnA1 GLU 8 HG2 -0.10 0.11 -0.35 -0.04 2.34 1.96 1fbnA1 GLU 8 HG3 -0.37 0.04 0.07 -0.04 2.34 2.03 1fbnA1 ILE 9 H -0.19 0.70 0.32 -0.55 8.25 8.53 1fbnA1 ILE 9 HA -0.19 0.16 0.75 -0.75 4.18 4.14 1fbnA1 ILE 9 HB -0.54 0.01 0.00 -0.04 1.89 1.32 1fbnA1 ILE 9 HG12 -0.05 -0.04 -0.28 -0.04 1.49 1.08 1fbnA1 ILE 9 HG13 0.05 -0.03 -0.31 -0.04 1.21 0.88 1fbnA1 ILE 9 HG23 -0.14 0.01 -0.14 -0.04 0.93 0.62 1fbnA1 ILE 9 HD13 0.00 0.01 -0.19 -0.04 0.88 0.66 1fbnA1 PHE 10 H -0.41 0.13 0.07 -0.55 8.34 7.58 1fbnA1 PHE 10 HA -0.03 0.05 0.29 -0.75 4.62 4.18 1fbnA1 PHE 10 HB2 -0.03 0.11 -0.13 -0.04 3.15 3.06 1fbnA1 PHE 10 HB3 -0.02 0.04 0.09 -0.04 3.06 3.13 1fbnA1 PHE 10 HD2 -0.02 -0.00 -0.14 -0.04 7.28 7.08 1fbnA1 PHE 10 HE2 -0.04 0.10 -0.13 -0.04 7.38 7.27 1fbnA1 PHE 10 HZ -0.04 0.44 -0.07 -0.04 7.32 7.61 1fbnA1 GLU 11 H 0.17 0.24 0.12 -0.55 8.60 8.59 1fbnA1 GLU 11 HA 0.02 0.11 0.80 -0.75 4.29 4.46 1fbnA1 GLU 11 HB2 0.05 0.04 -0.11 -0.04 2.09 2.03 1fbnA1 GLU 11 HB3 0.04 0.05 0.13 -0.04 1.99 2.17 1fbnA1 GLU 11 HG2 0.03 0.03 -0.13 -0.04 2.34 2.22 1fbnA1 GLU 11 HG3 0.03 0.02 0.07 -0.04 2.34 2.42 1fbnA1 ASN 12 H -0.07 0.14 0.09 -0.55 8.53 8.14 1fbnA1 ASN 12 HA -0.07 -0.02 0.33 -0.75 4.76 4.25 1fbnA1 ASN 12 HB2 0.03 -0.12 -0.14 -0.04 2.88 2.61 1fbnA1 ASN 12 HB3 0.02 0.17 0.24 -0.04 2.79 3.18 1fbnA1 ASN 12 HD21 0.05 0.02 0.16 -0.04 7.03 7.22 1fbnA1 ASN 12 HD22 0.03 0.40 0.31 -0.04 7.74 8.44 1fbnA1 ILE 13 H -0.27 0.30 -0.09 -0.55 8.25 7.64 1fbnA1 ILE 13 HA 0.04 0.17 0.82 -0.75 4.18 4.46 1fbnA1 ILE 13 HB 0.17 0.08 -0.10 -0.04 1.89 2.00 1fbnA1 ILE 13 HG12 0.20 0.03 -0.08 -0.04 1.49 1.61 1fbnA1 ILE 13 HG13 0.10 0.14 -0.37 -0.04 1.21 1.03 1fbnA1 ILE 13 HG23 0.31 -0.01 -0.09 -0.04 0.93 1.10 1fbnA1 ILE 13 HD13 0.20 -0.02 -0.13 -0.04 0.88 0.89 1fbnA1 TYR 14 H 0.23 0.67 0.28 -0.55 8.29 8.93 1fbnA1 TYR 14 HA 0.07 0.23 1.14 -0.75 4.56 5.24 1fbnA1 TYR 14 HB2 0.13 -0.07 -0.18 -0.04 3.06 2.89 1fbnA1 TYR 14 HB3 -0.02 0.04 -0.26 -0.04 2.98 2.70 1fbnA1 TYR 14 HD2 0.14 0.01 -0.41 -0.04 7.15 6.85 1fbnA1 TYR 14 HE2 0.11 0.02 -0.15 -0.04 6.85 6.79 1fbnA1 GLU 15 H 0.06 0.85 0.32 -0.55 8.60 9.28 1fbnA1 GLU 15 HA 0.05 0.16 0.89 -0.75 4.29 4.64 1fbnA1 GLU 15 HB2 -0.02 -0.01 0.06 -0.04 2.09 2.08 1fbnA1 GLU 15 HB3 -0.00 -0.04 0.16 -0.04 1.99 2.07 1fbnA1 GLU 15 HG2 -0.00 -0.02 -0.26 -0.04 2.34 2.02 1fbnA1 GLU 15 HG3 -0.01 0.04 0.04 -0.04 2.34 2.38 1fbnA1 VAL 16 H 0.04 0.81 0.23 -0.55 8.24 8.77 1fbnA1 VAL 16 HA -0.02 0.21 1.00 -0.75 4.13 4.57 1fbnA1 VAL 16 HB 0.03 -0.06 -0.10 -0.04 2.12 1.94 1fbnA1 VAL 16 HG13 -0.01 -0.02 -0.27 -0.04 0.97 0.63 1fbnA1 VAL 16 HG23 0.02 0.01 -0.38 -0.04 0.95 0.57 1fbnA1 ASP 17 H -0.02 0.78 0.23 -0.55 8.40 8.85 1fbnA1 ASP 17 HA -0.00 0.16 0.97 -0.75 4.63 5.00 1fbnA1 ASP 17 HB2 -0.01 0.04 -0.00 -0.04 2.71 2.70 1fbnA1 ASP 17 HB3 -0.01 0.06 0.22 -0.04 2.70 2.93 1fbnA1 LEU 18 H 0.00 0.23 0.07 -0.55 8.37 8.12 1fbnA1 LEU 18 HA -0.01 0.15 0.62 -0.75 4.35 4.36 1fbnA1 LEU 18 HB2 0.00 -0.07 0.02 -0.04 1.64 1.55 1fbnA1 LEU 18 HB3 0.00 0.09 0.08 -0.04 1.64 1.76 1fbnA1 LEU 18 HG 0.00 -0.00 -0.14 -0.04 1.64 1.46 1fbnA1 LEU 18 HD13 0.01 0.00 -0.06 -0.04 0.93 0.84 1fbnA1 LEU 18 HD23 -0.01 0.01 -0.15 -0.04 0.89 0.71 1fbnA1 GLY 19 H -0.00 -0.06 -0.27 -0.55 8.43 7.55 1fbnA1 GLY 19 HA2 -0.00 -0.02 0.24 -0.51 4.01 3.72 1fbnA1 GLY 19 HA3 -0.00 0.29 0.50 -0.51 4.01 4.28 1fbnA1 ASP 20 H 0.00 -0.03 -0.08 -0.55 8.40 7.75 1fbnA1 ASP 20 HA 0.00 0.31 0.89 -0.75 4.63 5.07 1fbnA1 ASP 20 HB2 0.01 0.03 0.14 -0.04 2.71 2.84 1fbnA1 ASP 20 HB3 0.00 0.12 -0.10 -0.04 2.70 2.68 1fbnA1 GLY 21 H 0.00 0.04 -0.11 -0.55 8.43 7.81 1fbnA1 GLY 21 HA2 0.00 0.03 0.27 -0.51 4.01 3.80 1fbnA1 GLY 21 HA3 0.00 0.17 0.50 -0.51 4.01 4.17 1fbnA1 LEU 22 H 0.01 -0.04 -0.45 -0.55 8.37 7.34 1fbnA1 LEU 22 HA 0.02 0.14 0.67 -0.75 4.35 4.42 1fbnA1 LEU 22 HB2 0.02 -0.07 -0.02 -0.04 1.64 1.52 1fbnA1 LEU 22 HB3 0.03 0.08 0.00 -0.04 1.64 1.70 1fbnA1 LEU 22 HG 0.01 0.03 -0.10 -0.04 1.64 1.54 1fbnA1 LEU 22 HD13 0.02 -0.00 -0.03 -0.04 0.93 0.88 1fbnA1 LEU 22 HD23 0.01 0.01 -0.11 -0.04 0.89 0.77 1fbnA1 LYS 23 H 0.02 0.15 0.19 -0.55 8.42 8.22 1fbnA1 LYS 23 HA 0.01 0.08 0.65 -0.75 4.32 4.30 1fbnA1 LYS 23 HB2 0.02 -0.02 0.17 -0.04 1.87 2.00 1fbnA1 LYS 23 HB3 -0.00 0.04 0.05 -0.04 1.79 1.83 1fbnA1 LYS 23 HG2 0.00 -0.00 0.00 -0.04 1.46 1.42 1fbnA1 LYS 23 HG3 0.01 -0.00 0.08 -0.04 1.46 1.50 1fbnA1 LYS 23 HD2 0.02 0.02 0.07 -0.04 1.69 1.76 1fbnA1 LYS 23 HD3 -0.00 0.05 0.05 -0.04 1.68 1.75 1fbnA1 LYS 23 HE2 -0.00 -0.03 0.01 -0.04 2.99 2.92 1fbnA1 LYS 23 HE3 0.00 -0.02 0.03 -0.04 2.99 2.96 1fbnA1 ARG 24 H 0.01 0.29 0.29 -0.55 8.46 8.50 1fbnA1 ARG 24 HA 0.01 0.11 0.76 -0.75 4.34 4.47 1fbnA1 ARG 24 HB2 0.02 0.17 0.04 -0.04 1.90 2.09 1fbnA1 ARG 24 HB3 0.04 -0.06 -0.02 -0.04 1.80 1.72 1fbnA1 ARG 24 HG2 0.04 -0.04 0.06 -0.04 1.67 1.69 1fbnA1 ARG 24 HG3 0.03 0.11 -0.15 -0.04 1.67 1.62 1fbnA1 ARG 24 HD2 0.03 -0.02 -0.09 -0.04 3.22 3.10 1fbnA1 ARG 24 HD3 0.03 -0.03 -0.06 -0.04 3.22 3.12 1fbnA1 ILE 25 H 0.04 0.24 0.24 -0.55 8.25 8.22 1fbnA1 ILE 25 HA 0.10 0.27 1.11 -0.75 4.18 4.91 1fbnA1 ILE 25 HB 0.18 0.04 0.10 -0.04 1.89 2.16 1fbnA1 ILE 25 HG12 -0.09 -0.02 0.05 -0.04 1.49 1.38 1fbnA1 ILE 25 HG13 0.13 -0.06 -0.11 -0.04 1.21 1.13 1fbnA1 ILE 25 HG23 0.01 -0.01 -0.20 -0.04 0.93 0.69 1fbnA1 ILE 25 HD13 -0.41 -0.02 -0.05 -0.04 0.88 0.36 1fbnA1 ALA 26 H 0.27 0.65 0.38 -0.55 8.40 9.16 1fbnA1 ALA 26 HA 0.32 0.10 0.77 -0.75 4.34 4.78 1fbnA1 ALA 26 HB3 0.23 -0.01 -0.34 -0.04 1.41 1.24 1fbnA1 THR 27 H 0.24 0.41 0.27 -0.55 8.28 8.65 1fbnA1 THR 27 HA 0.34 0.21 0.84 -0.75 4.39 5.02 1fbnA1 THR 27 HB -0.01 0.13 0.04 -0.04 4.32 4.43 1fbnA1 THR 27 HG23 -0.21 0.02 -0.08 -0.04 1.22 0.91 1fbnA1 LYS 28 H 0.20 0.31 0.04 -0.55 8.42 8.42 1fbnA1 LYS 28 HA -0.36 0.08 0.71 -0.75 4.32 3.99 1fbnA1 LYS 28 HB2 -0.15 -0.06 0.01 -0.04 1.87 1.63 1fbnA1 LYS 28 HB3 -0.01 0.11 0.14 -0.04 1.79 1.99 1fbnA1 LYS 28 HG2 -0.23 0.13 -0.12 -0.04 1.46 1.20 1fbnA1 LYS 28 HG3 -0.64 -0.09 -0.05 -0.04 1.46 0.64 1fbnA1 LYS 28 HD2 -0.06 0.06 -0.01 -0.04 1.69 1.64 1fbnA1 LYS 28 HD3 -0.17 -0.02 -0.03 -0.04 1.68 1.42 1fbnA1 LYS 28 HE2 -0.40 -0.04 -0.07 -0.04 2.99 2.44 1fbnA1 LYS 28 HE3 -0.24 -0.01 -0.07 -0.04 2.99 2.63 1fbnA1 SER 29 H -0.18 0.61 0.34 -0.55 8.46 8.68 1fbnA1 SER 29 HA -0.13 -0.01 0.38 -0.75 4.49 3.97 1fbnA1 SER 29 HB2 -0.12 -0.01 0.07 -0.04 3.95 3.85 1fbnA1 SER 29 HB3 -0.13 -0.02 0.12 -0.04 3.93 3.85 1fbnA1 ILE 30 H -0.11 0.13 0.14 -0.55 8.25 7.85 1fbnA1 ILE 30 HA -0.08 0.21 0.85 -0.75 4.18 4.41 1fbnA1 ILE 30 HB -0.07 0.01 0.17 -0.04 1.89 1.96 1fbnA1 ILE 30 HG12 -0.11 -0.06 -0.05 -0.04 1.49 1.23 1fbnA1 ILE 30 HG13 -0.09 -0.03 -0.24 -0.04 1.21 0.80 1fbnA1 ILE 30 HG23 -0.07 0.05 0.05 -0.04 0.93 0.92 1fbnA1 ILE 30 HD13 -0.09 0.06 -0.12 -0.04 0.88 0.70 1fbnA1 VAL 31 H -0.10 0.02 -0.27 -0.55 8.24 7.35 1fbnA1 VAL 31 HA -0.06 0.22 0.69 -0.75 4.13 4.21 1fbnA1 VAL 31 HB -0.08 -0.06 0.06 -0.04 2.12 2.00 1fbnA1 VAL 31 HG13 -0.06 0.00 -0.12 -0.04 0.97 0.76 1fbnA1 VAL 31 HG23 -0.07 -0.01 -0.36 -0.04 0.95 0.47 1fbnA1 LYS 32 H -0.07 0.20 -0.11 -0.55 8.42 7.89 1fbnA1 LYS 32 HA -0.07 -0.02 0.45 -0.75 4.32 3.92 1fbnA1 LYS 32 HB2 -0.06 0.03 0.04 -0.04 1.87 1.83 1fbnA1 LYS 32 HB3 -0.06 0.01 0.04 -0.04 1.79 1.73 1fbnA1 LYS 32 HG2 -0.10 -0.06 -0.03 -0.04 1.46 1.23 1fbnA1 LYS 32 HG3 -0.08 0.00 -0.07 -0.04 1.46 1.27 1fbnA1 LYS 32 HD2 -0.08 0.37 0.14 -0.04 1.69 2.08 1fbnA1 LYS 32 HD3 -0.10 -0.05 0.02 -0.04 1.68 1.51 1fbnA1 LYS 32 HE2 -0.06 -0.06 -0.02 -0.04 2.99 2.81 1fbnA1 LYS 32 HE3 -0.06 -0.02 -0.01 -0.04 2.99 2.86 1fbnA1 GLY 33 H -0.06 0.09 0.13 -0.55 8.43 8.05 1fbnA1 GLY 33 HA2 -0.04 -0.02 0.27 -0.51 4.01 3.71 1fbnA1 GLY 33 HA3 -0.04 0.14 0.52 -0.51 4.01 4.12 1fbnA1 LYS 34 H -0.06 0.17 -0.08 -0.55 8.42 7.90 1fbnA1 LYS 34 HA -0.04 0.16 0.90 -0.75 4.32 4.58 1fbnA1 LYS 34 HB2 -0.05 0.05 -0.28 -0.04 1.87 1.55 1fbnA1 LYS 34 HB3 -0.06 0.10 -0.04 -0.04 1.79 1.75 1fbnA1 LYS 34 HG2 -0.05 -0.03 -0.41 -0.04 1.46 0.93 1fbnA1 LYS 34 HG3 -0.04 0.02 -0.01 -0.04 1.46 1.38 1fbnA1 LYS 34 HD2 -0.05 -0.03 -0.08 -0.04 1.69 1.49 1fbnA1 LYS 34 HD3 -0.06 -0.03 -0.10 -0.04 1.68 1.44 1fbnA1 LYS 34 HE2 -0.03 -0.01 0.00 -0.04 2.99 2.90 1fbnA1 LYS 34 HE3 -0.04 -0.10 -0.01 -0.04 2.99 2.79 1fbnA1 LYS 35 H -0.05 0.26 0.10 -0.55 8.42 8.18 1fbnA1 LYS 35 HA -0.10 0.12 0.85 -0.75 4.32 4.44 1fbnA1 LYS 35 HB2 -0.05 0.07 0.13 -0.04 1.87 1.98 1fbnA1 LYS 35 HB3 -0.10 -0.26 0.06 -0.04 1.79 1.45 1fbnA1 LYS 35 HG2 -0.09 0.05 -0.07 -0.04 1.46 1.31 1fbnA1 LYS 35 HG3 -0.06 -0.01 -0.18 -0.04 1.46 1.18 1fbnA1 LYS 35 HD2 -0.05 -0.01 -0.03 -0.04 1.69 1.55 1fbnA1 LYS 35 HD3 -0.08 -0.00 -0.08 -0.04 1.68 1.48 1fbnA1 LYS 35 HE2 -0.05 0.02 -0.05 -0.04 2.99 2.88 1fbnA1 LYS 35 HE3 -0.04 -0.04 -0.07 -0.04 2.99 2.81 1fbnA1 VAL 36 H -0.09 0.13 0.08 -0.55 8.24 7.81 1fbnA1 VAL 36 HA 0.00 0.26 0.61 -0.75 4.13 4.24 1fbnA1 VAL 36 HB 0.16 -0.14 0.08 -0.04 2.12 2.19 1fbnA1 VAL 36 HG13 0.06 0.04 -0.19 -0.04 0.97 0.85 1fbnA1 VAL 36 HG23 -0.08 0.06 0.00 -0.04 0.95 0.89 1fbnA1 TYR 37 H -0.14 -0.04 -0.04 -0.55 8.29 7.53 1fbnA1 TYR 37 HA 0.00 0.29 0.75 -0.75 4.56 4.85 1fbnA1 TYR 37 HB2 0.03 0.04 0.12 -0.04 3.06 3.21 1fbnA1 TYR 37 HB3 0.01 0.05 -0.18 -0.04 2.98 2.82 1fbnA1 TYR 37 HD2 0.03 0.02 -0.04 -0.04 7.15 7.11 1fbnA1 TYR 37 HE2 0.13 0.01 -0.01 -0.04 6.85 6.95 1fbnA1 ASP 38 H -0.08 0.16 -0.23 -0.55 8.40 7.71 1fbnA1 ASP 38 HA -0.08 0.05 0.26 -0.75 4.63 4.11 1fbnA1 ASP 38 HB2 -0.00 -0.01 -0.18 -0.04 2.71 2.47 1fbnA1 ASP 38 HB3 -0.00 0.12 0.12 -0.04 2.70 2.90 1fbnA1 GLU 39 H -0.42 -0.17 -0.18 -0.55 8.60 7.29 1fbnA1 GLU 39 HA -0.22 0.12 0.51 -0.75 4.29 3.94 1fbnA1 GLU 39 HB2 -0.19 0.12 -0.02 -0.04 2.09 1.96 1fbnA1 GLU 39 HB3 -0.46 0.08 0.13 -0.04 1.99 1.70 1fbnA1 GLU 39 HG2 -0.90 0.07 -0.01 -0.04 2.34 1.46 1fbnA1 GLU 39 HG3 -1.26 -0.20 -0.08 -0.04 2.34 0.76 1fbnA1 LYS 40 H -0.03 0.09 0.18 -0.55 8.42 8.11 1fbnA1 LYS 40 HA -0.03 0.13 0.60 -0.75 4.32 4.27 1fbnA1 LYS 40 HB2 0.02 -0.06 0.12 -0.04 1.87 1.91 1fbnA1 LYS 40 HB3 0.01 0.06 0.03 -0.04 1.79 1.85 1fbnA1 LYS 40 HG2 0.00 -0.01 0.05 -0.04 1.46 1.46 1fbnA1 LYS 40 HG3 0.01 0.01 0.02 -0.04 1.46 1.46 1fbnA1 LYS 40 HD2 0.00 0.01 0.02 -0.04 1.69 1.68 1fbnA1 LYS 40 HD3 -0.01 0.03 -0.01 -0.04 1.68 1.65 1fbnA1 LYS 40 HE2 -0.00 0.00 -0.02 -0.04 2.99 2.93 1fbnA1 LYS 40 HE3 -0.00 0.06 -0.04 -0.04 2.99 2.97 1fbnA1 ILE 41 H -0.01 0.21 0.18 -0.55 8.25 8.08 1fbnA1 ILE 41 HA 0.03 0.32 1.01 -0.75 4.18 4.79 1fbnA1 ILE 41 HB -0.02 -0.01 0.01 -0.04 1.89 1.83 1fbnA1 ILE 41 HG12 -0.03 0.02 -0.19 -0.04 1.49 1.24 1fbnA1 ILE 41 HG13 -0.05 0.06 -0.46 -0.04 1.21 0.72 1fbnA1 ILE 41 HG23 -0.01 -0.03 -0.31 -0.04 0.93 0.54 1fbnA1 ILE 41 HD13 -0.06 -0.00 -0.16 -0.04 0.88 0.62 1fbnA1 ILE 42 H 0.08 0.58 0.16 -0.55 8.25 8.53 1fbnA1 ILE 42 HA 0.03 0.18 0.83 -0.75 4.18 4.46 1fbnA1 ILE 42 HB 0.10 -0.05 0.14 -0.04 1.89 2.04 1fbnA1 ILE 42 HG12 0.02 0.07 -0.12 -0.04 1.49 1.41 1fbnA1 ILE 42 HG13 0.04 -0.04 -0.29 -0.04 1.21 0.88 1fbnA1 ILE 42 HG23 0.01 0.01 -0.18 -0.04 0.93 0.72 1fbnA1 ILE 42 HD13 -0.01 -0.00 -0.16 -0.04 0.88 0.67 1fbnA1 LYS 43 H 0.02 0.21 -0.03 -0.55 8.42 8.07 1fbnA1 LYS 43 HA 0.03 0.24 0.86 -0.75 4.32 4.69 1fbnA1 LYS 43 HB2 -0.01 -0.07 -0.04 -0.04 1.87 1.72 1fbnA1 LYS 43 HB3 0.00 -0.02 0.11 -0.04 1.79 1.84 1fbnA1 LYS 43 HG2 -0.01 0.05 -0.29 -0.04 1.46 1.17 1fbnA1 LYS 43 HG3 -0.02 0.10 -0.25 -0.04 1.46 1.24 1fbnA1 LYS 43 HD2 -0.02 -0.08 -0.08 -0.04 1.69 1.46 1fbnA1 LYS 43 HD3 -0.01 -0.05 -0.05 -0.04 1.68 1.53 1fbnA1 LYS 43 HE2 -0.02 -0.06 -0.05 -0.04 2.99 2.82 1fbnA1 LYS 43 HE3 -0.02 0.10 -0.03 -0.04 2.99 3.00 1fbnA1 ILE 44 H 0.06 0.55 0.08 -0.55 8.25 8.40 1fbnA1 ILE 44 HA 0.03 0.14 0.83 -0.75 4.18 4.42 1fbnA1 ILE 44 HB 0.14 -0.04 0.14 -0.04 1.89 2.09 1fbnA1 ILE 44 HG12 0.15 0.04 -0.32 -0.04 1.49 1.32 1fbnA1 ILE 44 HG13 0.05 -0.01 -0.10 -0.04 1.21 1.11 1fbnA1 ILE 44 HG23 0.03 -0.00 -0.07 -0.04 0.93 0.84 1fbnA1 ILE 44 HD13 0.01 0.04 -0.20 -0.04 0.88 0.69 1fbnA1 GLY 45 H 0.00 0.20 -0.01 -0.55 8.43 8.08 1fbnA1 GLY 45 HA2 -0.01 0.04 0.32 -0.51 4.01 3.85 1fbnA1 GLY 45 HA3 -0.00 0.01 0.54 -0.51 4.01 4.05 1fbnA1 ASP 46 H -0.02 0.10 0.24 -0.55 8.40 8.18 1fbnA1 ASP 46 HA -0.03 0.20 0.76 -0.75 4.63 4.80 1fbnA1 ASP 46 HB2 -0.03 -0.02 0.10 -0.04 2.71 2.72 1fbnA1 ASP 46 HB3 -0.04 0.02 0.04 -0.04 2.70 2.68 1fbnA1 GLU 47 H -0.05 0.23 0.06 -0.55 8.60 8.29 1fbnA1 GLU 47 HA -0.16 0.11 0.50 -0.75 4.29 3.98 1fbnA1 GLU 47 HB2 -0.09 0.05 0.11 -0.04 2.09 2.11 1fbnA1 GLU 47 HB3 -0.45 -0.00 -0.03 -0.04 1.99 1.47 1fbnA1 GLU 47 HG2 -0.08 -0.10 0.06 -0.04 2.34 2.18 1fbnA1 GLU 47 HG3 -0.06 0.01 0.04 -0.04 2.34 2.28 1fbnA1 GLU 48 H -0.25 0.25 0.14 -0.55 8.60 8.19 1fbnA1 GLU 48 HA -0.07 0.21 0.89 -0.75 4.29 4.56 1fbnA1 GLU 48 HB2 -0.12 -0.01 0.11 -0.04 2.09 2.03 1fbnA1 GLU 48 HB3 -0.07 -0.01 -0.09 -0.04 1.99 1.77 1fbnA1 GLU 48 HG2 -0.04 0.02 -0.15 -0.04 2.34 2.12 1fbnA1 GLU 48 HG3 -0.07 0.16 -0.38 -0.04 2.34 2.01 1fbnA1 TYR 49 H 0.12 0.60 0.14 -0.55 8.29 8.60 1fbnA1 TYR 49 HA -0.04 0.29 0.92 -0.75 4.56 4.97 1fbnA1 TYR 49 HB2 -0.03 -0.02 0.12 -0.04 3.06 3.10 1fbnA1 TYR 49 HB3 0.00 -0.01 -0.15 -0.04 2.98 2.78 1fbnA1 TYR 49 HD2 -0.15 0.11 -0.21 -0.04 7.15 6.86 1fbnA1 TYR 49 HE2 -0.83 0.01 -0.16 -0.04 6.85 5.83 1fbnA1 ARG 50 H 0.07 0.63 0.30 -0.55 8.46 8.90 1fbnA1 ARG 50 HA 0.04 0.19 0.80 -0.75 4.34 4.62 1fbnA1 ARG 50 HB2 0.02 -0.05 0.13 -0.04 1.90 1.95 1fbnA1 ARG 50 HB3 0.02 0.01 -0.05 -0.04 1.80 1.73 1fbnA1 ARG 50 HG2 -0.07 0.02 -0.12 -0.04 1.67 1.46 1fbnA1 ARG 50 HG3 -0.09 0.02 -0.02 -0.04 1.67 1.54 1fbnA1 ARG 50 HD2 -0.17 -0.10 -0.00 -0.04 3.22 2.91 1fbnA1 ARG 50 HD3 -0.14 0.13 0.01 -0.04 3.22 3.18 1fbnA1 ILE 51 H 0.08 0.73 0.26 -0.55 8.25 8.77 1fbnA1 ILE 51 HA 0.17 0.12 0.48 -0.75 4.18 4.19 1fbnA1 ILE 51 HB 0.06 -0.12 0.23 -0.04 1.89 2.02 1fbnA1 ILE 51 HG12 0.06 0.13 -0.16 -0.04 1.49 1.48 1fbnA1 ILE 51 HG13 0.05 -0.05 -0.09 -0.04 1.21 1.08 1fbnA1 ILE 51 HG23 0.09 -0.01 -0.13 -0.04 0.93 0.84 1fbnA1 ILE 51 HD13 0.08 -0.01 -0.19 -0.04 0.88 0.72 1fbnA1 TRP 52 H 0.29 0.64 0.42 -0.55 7.97 8.78 1fbnA1 TRP 52 HA -0.18 0.02 0.59 -0.75 4.62 4.30 1fbnA1 TRP 52 HB2 -0.21 0.03 0.00 -0.04 3.23 3.02 1fbnA1 TRP 52 HB3 -0.14 -0.00 0.05 -0.04 3.23 3.10 1fbnA1 TRP 52 HD1 -0.37 0.03 -0.19 -0.04 7.22 6.65 1fbnA1 TRP 52 HE1 -0.17 -0.11 -0.13 -0.04 10.20 9.76 1fbnA1 TRP 52 HE3 -0.05 0.02 -0.19 -0.04 7.59 7.33 1fbnA1 TRP 52 HZ2 -0.10 -0.07 -0.15 -0.04 7.44 7.08 1fbnA1 TRP 52 HZ3 -0.02 0.07 -0.14 -0.04 7.13 7.00 1fbnA1 TRP 52 HH2 -0.07 0.07 -0.19 -0.04 7.19 6.95 1fbnA1 ASN 53 H 0.41 0.22 0.11 -0.55 8.53 8.73 1fbnA1 ASN 53 HA 0.05 0.19 0.43 -0.75 4.76 4.68 1fbnA1 ASN 53 HB2 0.25 0.11 0.10 -0.04 2.88 3.29 1fbnA1 ASN 53 HB3 0.31 -0.06 0.15 -0.04 2.79 3.15 1fbnA1 ASN 53 HD21 0.11 0.05 -0.03 -0.04 7.03 7.12 1fbnA1 ASN 53 HD22 0.18 0.07 -0.01 -0.04 7.74 7.94 1fbnA1 PRO 54 HA -0.44 0.08 0.41 -0.51 4.44 3.98 1fbnA1 PRO 54 HB2 -1.95 0.04 -0.03 -0.04 2.28 0.30 1fbnA1 PRO 54 HB3 -0.74 0.10 -0.16 -0.04 2.02 1.17 1fbnA1 PRO 54 HG2 -0.24 -0.00 0.05 -0.04 2.03 1.80 1fbnA1 PRO 54 HG3 -0.33 0.13 0.06 -0.04 2.03 1.85 1fbnA1 PRO 54 HD2 -0.06 0.05 0.25 -0.04 3.68 3.88 1fbnA1 PRO 54 HD3 -0.20 0.34 0.27 -0.04 3.65 4.02 1fbnA1 ASN 55 H -0.02 0.10 -0.28 -0.55 8.53 7.78 1fbnA1 ASN 55 HA 0.17 0.19 0.55 -0.75 4.76 4.92 1fbnA1 ASN 55 HB2 0.10 -0.04 -0.02 -0.04 2.88 2.88 1fbnA1 ASN 55 HB3 0.11 0.06 0.06 -0.04 2.79 2.97 1fbnA1 ASN 55 HD21 0.21 0.04 -0.01 -0.04 7.03 7.23 1fbnA1 ASN 55 HD22 0.12 -0.04 0.01 -0.04 7.74 7.78 1fbnA1 LYS 56 H 0.01 0.21 -0.40 -0.55 8.42 7.69 1fbnA1 LYS 56 HA 0.01 0.24 0.85 -0.75 4.32 4.66 1fbnA1 LYS 56 HB2 0.10 -0.02 0.04 -0.04 1.87 1.96 1fbnA1 LYS 56 HB3 -0.15 -0.07 0.05 -0.04 1.79 1.58 1fbnA1 LYS 56 HG2 0.16 0.03 -0.02 -0.04 1.46 1.59 1fbnA1 LYS 56 HG3 0.03 0.02 0.02 -0.04 1.46 1.49 1fbnA1 LYS 56 HD2 0.07 -0.12 -1.17 -0.04 1.69 0.43 1fbnA1 LYS 56 HD3 0.12 -0.04 -0.17 -0.04 1.68 1.56 1fbnA1 LYS 56 HE2 0.09 0.01 -0.05 -0.04 2.99 2.99 1fbnA1 LYS 56 HE3 0.06 0.02 -0.05 -0.04 2.99 2.98 1fbnA1 SER 57 H -0.06 0.25 -0.10 -0.55 8.46 8.00 1fbnA1 SER 57 HA 0.05 0.11 0.85 -0.75 4.49 4.74 1fbnA1 SER 57 HB2 0.22 0.06 -0.22 -0.04 3.95 3.97 1fbnA1 SER 57 HB3 0.00 0.11 -0.04 -0.04 3.93 3.95 1fbnA1 LYS 58 H 0.06 0.22 0.06 -0.55 8.42 8.20 1fbnA1 LYS 58 HA -0.06 0.17 0.35 -0.75 4.32 4.02 1fbnA1 LYS 58 HB2 0.14 -0.00 0.03 -0.04 1.87 1.99 1fbnA1 LYS 58 HB3 0.05 0.06 -0.03 -0.04 1.79 1.82 1fbnA1 LYS 58 HG2 -0.03 0.07 -0.08 -0.04 1.46 1.38 1fbnA1 LYS 58 HG3 0.04 -0.02 -0.02 -0.04 1.46 1.42 1fbnA1 LYS 58 HD2 0.10 0.01 -0.03 -0.04 1.69 1.73 1fbnA1 LYS 58 HD3 0.12 -0.00 -0.10 -0.04 1.68 1.66 1fbnA1 LYS 58 HE2 0.17 -0.01 -0.09 -0.04 2.99 3.01 1fbnA1 LYS 58 HE3 -0.08 0.03 -0.09 -0.04 2.99 2.82 1fbnA1 LEU 59 H 0.06 0.04 -0.24 -0.55 8.37 7.68 1fbnA1 LEU 59 HA -0.01 0.18 0.41 -0.75 4.35 4.18 1fbnA1 LEU 59 HB2 0.07 0.03 -0.01 -0.04 1.64 1.68 1fbnA1 LEU 59 HB3 0.17 -0.07 -0.03 -0.04 1.64 1.67 1fbnA1 LEU 59 HG -0.07 0.01 -0.24 -0.04 1.64 1.30 1fbnA1 LEU 59 HD13 0.06 0.02 -0.05 -0.04 0.93 0.92 1fbnA1 LEU 59 HD23 0.11 0.02 -0.12 -0.04 0.89 0.85 1fbnA1 ALA 60 H -0.56 0.05 -0.31 -0.55 8.40 7.04 1fbnA1 ALA 60 HA -1.39 0.08 0.31 -0.75 4.34 2.59 1fbnA1 ALA 60 HB3 -1.37 0.06 -0.16 -0.04 1.41 -0.10 1fbnA1 ALA 61 H -0.40 0.44 -0.20 -0.55 8.40 7.69 1fbnA1 ALA 61 HA -0.74 -0.01 0.41 -0.75 4.34 3.25 1fbnA1 ALA 61 HB3 -0.21 0.11 0.11 -0.04 1.41 1.38 1fbnA1 ALA 62 H -0.21 0.42 -0.32 -0.55 8.40 7.76 1fbnA1 ALA 62 HA -0.09 0.03 0.27 -0.75 4.34 3.80 1fbnA1 ALA 62 HB3 -0.10 0.04 0.03 -0.04 1.41 1.33 1fbnA1 ILE 63 H -0.28 0.45 -0.23 -0.55 8.25 7.65 1fbnA1 ILE 63 HA -0.04 0.02 0.41 -0.75 4.18 3.82 1fbnA1 ILE 63 HB -0.34 0.06 0.10 -0.04 1.89 1.67 1fbnA1 ILE 63 HG12 -0.15 0.01 -0.09 -0.04 1.49 1.22 1fbnA1 ILE 63 HG13 -0.28 0.13 -0.01 -0.04 1.21 1.02 1fbnA1 ILE 63 HG23 0.11 0.00 -0.17 -0.04 0.93 0.83 1fbnA1 ILE 63 HD13 -0.29 -0.03 -0.15 -0.04 0.88 0.37 1fbnA1 ILE 64 H -0.25 0.62 -0.10 -0.55 8.25 7.97 1fbnA1 ILE 64 HA -0.07 -0.01 0.31 -0.75 4.18 3.67 1fbnA1 ILE 64 HB -0.28 0.07 0.15 -0.04 1.89 1.78 1fbnA1 ILE 64 HG12 -0.29 0.14 0.05 -0.04 1.49 1.34 1fbnA1 ILE 64 HG13 -0.32 -0.09 -0.01 -0.04 1.21 0.76 1fbnA1 ILE 64 HG23 0.07 -0.02 -0.08 -0.04 0.93 0.86 1fbnA1 ILE 64 HD13 -0.07 -0.02 -0.14 -0.04 0.88 0.61 1fbnA1 LYS 65 H -0.05 0.46 -0.36 -0.55 8.42 7.92 1fbnA1 LYS 65 HA 0.04 0.07 0.57 -0.75 4.32 4.24 1fbnA1 LYS 65 HB2 0.00 0.03 0.03 -0.04 1.87 1.89 1fbnA1 LYS 65 HB3 0.01 -0.01 0.18 -0.04 1.79 1.93 1fbnA1 LYS 65 HG2 0.26 0.07 0.04 -0.04 1.46 1.78 1fbnA1 LYS 65 HG3 0.15 -0.11 0.06 -0.04 1.46 1.52 1fbnA1 LYS 65 HD2 0.14 0.05 -0.09 -0.04 1.69 1.75 1fbnA1 LYS 65 HD3 0.14 -0.10 -0.02 -0.04 1.68 1.66 1fbnA1 LYS 65 HE2 0.02 0.05 0.13 -0.04 2.99 3.15 1fbnA1 LYS 65 HE3 0.01 -0.05 0.04 -0.04 2.99 2.94 1fbnA1 GLY 66 H -0.01 0.42 -0.55 -0.55 8.43 7.74 1fbnA1 GLY 66 HA2 0.01 0.01 0.21 -0.51 4.01 3.73 1fbnA1 GLY 66 HA3 -0.00 0.11 0.77 -0.51 4.01 4.38 1fbnA1 LEU 67 H -0.01 0.41 0.12 -0.55 8.37 8.35 1fbnA1 LEU 67 HA -0.01 -0.06 0.34 -0.75 4.35 3.86 1fbnA1 LEU 67 HB2 -0.07 0.02 -0.30 -0.04 1.64 1.25 1fbnA1 LEU 67 HB3 -0.03 -0.05 -0.10 -0.04 1.64 1.42 1fbnA1 LEU 67 HG -0.11 -0.07 -0.29 -0.04 1.64 1.13 1fbnA1 LEU 67 HD13 -0.06 0.01 -0.07 -0.04 0.93 0.76 1fbnA1 LEU 67 HD23 -0.19 0.01 -0.17 -0.04 0.89 0.49 1fbnA1 LYS 68 H 0.04 0.02 0.21 -0.55 8.42 8.13 1fbnA1 LYS 68 HA 0.23 0.21 0.89 -0.75 4.32 4.89 1fbnA1 LYS 68 HB2 0.06 -0.01 0.09 -0.04 1.87 1.96 1fbnA1 LYS 68 HB3 0.08 -0.03 0.07 -0.04 1.79 1.87 1fbnA1 LYS 68 HG2 0.04 0.19 0.03 -0.04 1.46 1.68 1fbnA1 LYS 68 HG3 0.03 -0.05 0.03 -0.04 1.46 1.43 1fbnA1 LYS 68 HD2 0.03 -0.08 0.01 -0.04 1.69 1.61 1fbnA1 LYS 68 HD3 0.07 0.11 -0.19 -0.04 1.68 1.63 1fbnA1 LYS 68 HE2 0.02 0.23 -0.01 -0.04 2.99 3.19 1fbnA1 LYS 68 HE3 0.01 -0.08 0.00 -0.04 2.99 2.88 1fbnA1 VAL 69 H 0.01 0.03 0.02 -0.55 8.24 7.75 1fbnA1 VAL 69 HA 0.01 0.28 0.73 -0.75 4.13 4.39 1fbnA1 VAL 69 HB 0.01 -0.04 -0.02 -0.04 2.12 2.02 1fbnA1 VAL 69 HG13 -0.05 0.02 -0.16 -0.04 0.97 0.74 1fbnA1 VAL 69 HG23 0.07 0.01 -0.12 -0.04 0.95 0.86 1fbnA1 PRO 71 HA -0.25 -0.03 0.16 -0.51 4.44 3.80 1fbnA1 PRO 71 HB2 -0.22 0.01 -0.07 -0.04 2.28 1.97 1fbnA1 PRO 71 HB3 -1.27 0.01 -0.06 -0.04 2.02 0.66 1fbnA1 PRO 71 HG2 -0.06 -0.04 -0.02 -0.04 2.03 1.87 1fbnA1 PRO 71 HG3 -0.12 0.01 -0.08 -0.04 2.03 1.81 1fbnA1 PRO 71 HD2 -0.15 0.03 1.09 -0.04 3.68 4.61 1fbnA1 PRO 71 HD3 -0.29 0.01 -3.09 -0.04 3.65 0.24 1fbnA1 ILE 72 H -0.08 0.15 0.02 -0.55 8.25 7.79 1fbnA1 ILE 72 HA 0.01 0.02 0.48 -0.75 4.18 3.93 1fbnA1 ILE 72 HB -0.01 -0.03 0.08 -0.04 1.89 1.89 1fbnA1 ILE 72 HG12 0.05 0.02 -0.10 -0.04 1.49 1.42 1fbnA1 ILE 72 HG13 0.02 -0.02 -0.03 -0.04 1.21 1.14 1fbnA1 ILE 72 HG23 0.01 0.01 -0.17 -0.04 0.93 0.74 1fbnA1 ILE 72 HD13 0.05 -0.01 -0.10 -0.04 0.88 0.78 1fbnA1 LYS 73 H 0.02 0.08 0.18 -0.55 8.42 8.14 1fbnA1 LYS 73 HA 0.01 0.25 0.76 -0.75 4.32 4.59 1fbnA1 LYS 73 HB2 0.03 -0.07 -0.00 -0.04 1.87 1.79 1fbnA1 LYS 73 HB3 0.02 -0.11 0.12 -0.04 1.79 1.78 1fbnA1 LYS 73 HG2 0.00 0.29 -0.19 -0.04 1.46 1.53 1fbnA1 LYS 73 HG3 0.03 -0.00 -0.05 -0.04 1.46 1.40 1fbnA1 LYS 73 HD2 0.03 -0.05 -0.06 -0.04 1.69 1.56 1fbnA1 LYS 73 HD3 0.01 0.09 -0.29 -0.04 1.68 1.45 1fbnA1 LYS 73 HE2 -0.03 0.02 -0.16 -0.04 2.99 2.78 1fbnA1 LYS 73 HE3 0.02 0.00 -0.07 -0.04 2.99 2.90 1fbnA1 ARG 74 H 0.02 0.11 0.10 -0.55 8.46 8.14 1fbnA1 ARG 74 HA 0.01 0.42 0.54 -0.75 4.34 4.55 1fbnA1 ARG 74 HB2 0.02 -0.07 0.12 -0.04 1.90 1.93 1fbnA1 ARG 74 HB3 0.01 -0.02 0.04 -0.04 1.80 1.79 1fbnA1 ARG 74 HG2 0.02 0.21 0.14 -0.04 1.67 2.00 1fbnA1 ARG 74 HG3 0.02 -0.06 0.03 -0.04 1.67 1.62 1fbnA1 ARG 74 HD2 0.04 -0.06 0.02 -0.04 3.22 3.18 1fbnA1 ARG 74 HD3 0.03 -0.02 0.03 -0.04 3.22 3.22 1fbnA1 ASP 75 H 0.02 0.02 -0.18 -0.55 8.40 7.71 1fbnA1 ASP 75 HA 0.01 0.30 0.32 -0.75 4.63 4.50 1fbnA1 ASP 75 HB2 0.02 0.10 0.11 -0.04 2.71 2.90 1fbnA1 ASP 75 HB3 0.02 -0.03 -0.03 -0.04 2.70 2.61 1fbnA1 SER 76 H 0.02 0.23 -0.53 -0.55 8.46 7.64 1fbnA1 SER 76 HA 0.05 0.06 0.47 -0.75 4.49 4.32 1fbnA1 SER 76 HB2 0.03 0.16 0.04 -0.04 3.95 4.13 1fbnA1 SER 76 HB3 0.06 0.02 -0.05 -0.04 3.93 3.92 1fbnA1 LYS 77 H 0.07 0.10 0.27 -0.55 8.42 8.31 1fbnA1 LYS 77 HA 0.00 0.23 1.01 -0.75 4.32 4.80 1fbnA1 LYS 77 HB2 0.12 -0.08 0.32 -0.04 1.87 2.18 1fbnA1 LYS 77 HB3 0.16 0.07 0.10 -0.04 1.79 2.08 1fbnA1 LYS 77 HG2 0.03 0.02 0.02 -0.04 1.46 1.49 1fbnA1 LYS 77 HG3 0.05 0.04 -0.06 -0.04 1.46 1.45 1fbnA1 LYS 77 HD2 0.07 -0.01 0.02 -0.04 1.69 1.73 1fbnA1 LYS 77 HD3 0.10 0.06 0.07 -0.04 1.68 1.87 1fbnA1 LYS 77 HE2 0.21 0.04 -0.05 -0.04 2.99 3.15 1fbnA1 LYS 77 HE3 0.10 -0.00 -0.01 -0.04 2.99 3.03 1fbnA1 ILE 78 H 0.02 0.83 0.38 -0.55 8.25 8.93 1fbnA1 ILE 78 HA 0.13 0.27 1.17 -0.75 4.18 5.00 1fbnA1 ILE 78 HB 0.11 -0.02 -0.01 -0.04 1.89 1.94 1fbnA1 ILE 78 HG12 0.12 -0.05 -0.22 -0.04 1.49 1.29 1fbnA1 ILE 78 HG13 0.16 0.05 -0.58 -0.04 1.21 0.81 1fbnA1 ILE 78 HG23 0.04 0.01 -0.23 -0.04 0.93 0.71 1fbnA1 ILE 78 HD13 0.15 -0.02 -0.20 -0.04 0.88 0.77 1fbnA1 LEU 79 H 0.14 0.61 0.39 -0.55 8.37 8.96 1fbnA1 LEU 79 HA 0.18 0.15 0.92 -0.75 4.35 4.85 1fbnA1 LEU 79 HB2 0.06 0.06 0.04 -0.04 1.64 1.76 1fbnA1 LEU 79 HB3 0.10 -0.06 0.23 -0.04 1.64 1.87 1fbnA1 LEU 79 HG 0.05 -0.05 -0.23 -0.04 1.64 1.37 1fbnA1 LEU 79 HD13 -0.18 0.03 -0.02 -0.04 0.93 0.72 1fbnA1 LEU 79 HD23 0.11 -0.00 -0.07 -0.04 0.89 0.88 1fbnA1 TYR 80 H 0.21 0.91 0.32 -0.55 8.29 9.18 1fbnA1 TYR 80 HA 0.16 0.17 0.94 -0.75 4.56 5.07 1fbnA1 TYR 80 HB2 0.04 -0.02 -0.09 -0.04 3.06 2.95 1fbnA1 TYR 80 HB3 0.03 -0.01 0.10 -0.04 2.98 3.05 1fbnA1 TYR 80 HD2 0.01 0.00 -0.31 -0.04 7.15 6.81 1fbnA1 TYR 80 HE2 -0.09 0.03 -0.26 -0.04 6.85 6.49 1fbnA1 LEU 81 H -0.16 0.78 0.41 -0.55 8.37 8.86 1fbnA1 LEU 81 HA 0.08 0.17 1.00 -0.75 4.35 4.84 1fbnA1 LEU 81 HB2 -0.04 -0.08 0.13 -0.04 1.64 1.61 1fbnA1 LEU 81 HB3 0.02 -0.09 0.02 -0.04 1.64 1.55 1fbnA1 LEU 81 HG 0.03 0.09 -0.30 -0.04 1.64 1.42 1fbnA1 LEU 81 HD13 0.05 -0.01 -0.12 -0.04 0.93 0.81 1fbnA1 LEU 81 HD23 0.06 0.02 -0.16 -0.04 0.89 0.76 1fbnA1 GLY 82 H 0.10 0.26 0.14 -0.55 8.43 8.39 1fbnA1 GLY 82 HA2 0.07 -0.13 0.37 -0.51 4.01 3.81 1fbnA1 GLY 82 HA3 0.07 0.27 0.90 -0.51 4.01 4.74 1fbnA1 ALA 83 H 0.09 0.07 0.25 -0.55 8.40 8.26 1fbnA1 ALA 83 HA 0.09 0.02 0.51 -0.75 4.34 4.21 1fbnA1 ALA 83 HB3 0.07 -0.00 0.16 -0.04 1.41 1.59 1fbnA1 SER 84 H 0.06 0.27 0.27 -0.55 8.46 8.52 1fbnA1 SER 84 HA 0.06 0.08 0.63 -0.75 4.49 4.51 1fbnA1 SER 84 HB2 0.18 0.22 -0.20 -0.04 3.95 4.10 1fbnA1 SER 84 HB3 -0.01 0.11 -0.05 -0.04 3.93 3.94 1fbnA1 ALA 85 H -0.00 0.13 0.17 -0.55 8.40 8.15 1fbnA1 ALA 85 HA -0.01 0.22 0.69 -0.75 4.34 4.49 1fbnA1 ALA 85 HB3 -0.00 0.02 0.10 -0.04 1.41 1.49 1fbnA1 GLY 86 H -0.06 -0.05 -0.21 -0.55 8.43 7.56 1fbnA1 GLY 86 HA2 -0.12 0.07 0.17 -0.51 4.01 3.62 1fbnA1 GLY 86 HA3 -0.06 0.33 0.77 -0.51 4.01 4.53 1fbnA1 THR 87 H -0.10 0.03 -0.09 -0.55 8.28 7.57 1fbnA1 THR 87 HA -0.22 0.10 0.25 -0.75 4.39 3.76 1fbnA1 THR 87 HB -0.12 -0.09 0.19 -0.04 4.32 4.26 1fbnA1 THR 87 HG23 -0.54 0.03 -0.21 -0.04 1.22 0.46 1fbnA1 THR 88 H 0.02 0.11 0.04 -0.55 8.28 7.89 1fbnA1 THR 88 HA 0.20 0.04 0.39 -0.75 4.39 4.27 1fbnA1 THR 88 HB 0.23 0.10 0.04 -0.04 4.32 4.65 1fbnA1 THR 88 HG23 0.05 0.01 -0.12 -0.04 1.22 1.12 1fbnA1 PRO 89 HA -0.30 0.06 0.28 -0.51 4.44 3.96 1fbnA1 PRO 89 HB2 -0.27 0.10 -0.10 -0.04 2.28 1.97 1fbnA1 PRO 89 HB3 -0.42 0.11 -0.07 -0.04 2.02 1.59 1fbnA1 PRO 89 HG2 -0.50 0.03 -0.12 -0.04 2.03 1.41 1fbnA1 PRO 89 HG3 -1.64 0.09 -0.11 -0.04 2.03 0.33 1fbnA1 PRO 89 HD2 -0.17 -0.11 -0.51 -0.04 3.68 2.86 1fbnA1 PRO 89 HD3 -0.11 0.04 -0.02 -0.04 3.65 3.51 1fbnA1 SER 90 H -0.16 0.54 -0.37 -0.55 8.46 7.92 1fbnA1 SER 90 HA -0.18 0.08 0.38 -0.75 4.49 4.02 1fbnA1 SER 90 HB2 -0.21 -0.07 0.02 -0.04 3.95 3.65 1fbnA1 SER 90 HB3 -0.13 0.11 0.05 -0.04 3.93 3.92 1fbnA1 HIS 91 H -0.22 0.34 -0.14 -0.55 8.41 7.85 1fbnA1 HIS 91 HA -0.43 0.04 0.44 -0.75 4.63 3.93 1fbnA1 HIS 91 HB2 -0.89 0.06 0.10 -0.04 3.26 2.48 1fbnA1 HIS 91 HB3 -1.87 -0.01 -0.07 -0.04 3.20 1.21 1fbnA1 HIS 91 HD2 -0.24 0.17 -0.05 -0.04 6.97 6.81 1fbnA1 HIS 91 HE1 -0.00 0.10 -0.38 -0.04 7.75 7.42 1fbnA1 VAL 92 H -0.18 0.52 -0.15 -0.55 8.24 7.88 1fbnA1 VAL 92 HA -0.11 0.03 0.37 -0.75 4.13 3.66 1fbnA1 VAL 92 HB -0.09 0.08 -0.00 -0.04 2.12 2.07 1fbnA1 VAL 92 HG13 -0.00 0.01 -0.19 -0.04 0.97 0.74 1fbnA1 VAL 92 HG23 -0.03 0.01 -0.10 -0.04 0.95 0.79 1fbnA1 ALA 93 H -0.16 0.40 -0.40 -0.55 8.40 7.70 1fbnA1 ALA 93 HA -0.10 0.11 0.19 -0.75 4.34 3.79 1fbnA1 ALA 93 HB3 -0.13 0.02 -0.02 -0.04 1.41 1.25 1fbnA1 ASP 94 H -0.17 0.21 -0.39 -0.55 8.40 7.50 1fbnA1 ASP 94 HA -0.10 0.01 0.42 -0.75 4.63 4.21 1fbnA1 ASP 94 HB2 -0.17 0.13 0.13 -0.04 2.71 2.75 1fbnA1 ASP 94 HB3 -0.08 0.02 -0.13 -0.04 2.70 2.46 1fbnA1 ILE 95 H -0.11 0.34 -0.23 -0.55 8.25 7.71 1fbnA1 ILE 95 HA 0.00 0.08 0.47 -0.75 4.18 3.99 1fbnA1 ILE 95 HB -0.04 0.05 0.09 -0.04 1.89 1.95 1fbnA1 ILE 95 HG12 0.01 0.07 0.01 -0.04 1.49 1.54 1fbnA1 ILE 95 HG13 -0.13 0.11 0.10 -0.04 1.21 1.25 1fbnA1 ILE 95 HG23 0.01 0.01 -0.25 -0.04 0.93 0.67 1fbnA1 ILE 95 HD13 -0.02 -0.06 -0.12 -0.04 0.88 0.64 1fbnA1 ALA 96 H -0.04 0.59 -0.13 -0.55 8.40 8.27 1fbnA1 ALA 96 HA -0.01 0.05 0.74 -0.75 4.34 4.36 1fbnA1 ALA 96 HB3 -0.02 -0.01 0.05 -0.04 1.41 1.39 1fbnA1 ASP 97 H -0.02 0.39 -0.33 -0.55 8.40 7.89 1fbnA1 ASP 97 HA -0.05 0.15 0.43 -0.75 4.63 4.41 1fbnA1 ASP 97 HB2 -0.03 -0.10 0.13 -0.04 2.71 2.67 1fbnA1 ASP 97 HB3 -0.03 0.21 0.13 -0.04 2.70 2.97 1fbnA1 LYS 98 H -0.01 0.39 -0.14 -0.55 8.42 8.10 1fbnA1 LYS 98 HA -0.01 0.13 0.79 -0.75 4.32 4.47 1fbnA1 LYS 98 HB2 0.00 -0.05 -0.34 -0.04 1.87 1.44 1fbnA1 LYS 98 HB3 0.00 -0.05 0.11 -0.04 1.79 1.81 1fbnA1 LYS 98 HG2 -0.00 -0.03 -0.13 -0.04 1.46 1.26 1fbnA1 LYS 98 HG3 0.01 -0.09 -0.06 -0.04 1.46 1.27 1fbnA1 LYS 98 HD2 0.00 -0.07 -0.03 -0.04 1.69 1.55 1fbnA1 LYS 98 HD3 -0.00 -0.00 0.02 -0.04 1.68 1.65 1fbnA1 LYS 98 HE2 -0.01 0.29 -0.14 -0.04 2.99 3.08 1fbnA1 LYS 98 HE3 -0.01 -0.05 -0.18 -0.04 2.99 2.70 1fbnA1 GLY 99 H -0.03 0.39 -0.39 -0.55 8.43 7.86 1fbnA1 GLY 99 HA2 -0.02 0.11 0.77 -0.51 4.01 4.36 1fbnA1 GLY 99 HA3 -0.02 0.18 0.21 -0.51 4.01 3.86 1fbnA1 ILE 100 H -0.06 0.36 0.35 -0.55 8.25 8.35 1fbnA1 ILE 100 HA -0.16 0.33 0.95 -0.75 4.18 4.55 1fbnA1 ILE 100 HB -0.23 -0.12 0.07 -0.04 1.89 1.58 1fbnA1 ILE 100 HG12 -0.13 0.12 -0.01 -0.04 1.49 1.43 1fbnA1 ILE 100 HG13 -0.08 -0.05 -0.54 -0.04 1.21 0.50 1fbnA1 ILE 100 HG23 -0.66 0.00 -0.13 -0.04 0.93 0.10 1fbnA1 ILE 100 HD13 -0.06 -0.02 -0.05 -0.04 0.88 0.70 1fbnA1 VAL 101 H -0.24 0.82 0.35 -0.55 8.24 8.63 1fbnA1 VAL 101 HA -0.10 0.23 1.07 -0.75 4.13 4.58 1fbnA1 VAL 101 HB -0.12 -0.04 0.10 -0.04 2.12 2.02 1fbnA1 VAL 101 HG13 -0.01 -0.04 -0.22 -0.04 0.97 0.66 1fbnA1 VAL 101 HG23 -0.07 0.01 -0.31 -0.04 0.95 0.53 1fbnA1 TYR 102 H 0.02 0.68 0.33 -0.55 8.29 8.76 1fbnA1 TYR 102 HA -0.06 0.28 0.86 -0.75 4.56 4.88 1fbnA1 TYR 102 HB2 -0.09 -0.11 0.25 -0.04 3.06 3.08 1fbnA1 TYR 102 HB3 -0.14 0.01 0.00 -0.04 2.98 2.81 1fbnA1 TYR 102 HD2 -0.06 0.04 -0.11 -0.04 7.15 6.98 1fbnA1 TYR 102 HE2 -0.02 0.06 -0.09 -0.04 6.85 6.76 1fbnA1 ALA 103 H 0.00 0.63 0.12 -0.55 8.40 8.60 1fbnA1 ALA 103 HA 0.10 0.18 0.92 -0.75 4.34 4.79 1fbnA1 ALA 103 HB3 -0.08 -0.02 -0.09 -0.04 1.41 1.18 1fbnA1 ILE 104 H 0.05 0.69 0.28 -0.55 8.25 8.72 1fbnA1 ILE 104 HA -0.13 0.34 0.79 -0.75 4.18 4.43 1fbnA1 ILE 104 HB -0.04 -0.11 0.15 -0.04 1.89 1.84 1fbnA1 ILE 104 HG12 -0.14 0.16 -0.07 -0.04 1.49 1.40 1fbnA1 ILE 104 HG13 -0.37 -0.06 -0.12 -0.04 1.21 0.62 1fbnA1 ILE 104 HG23 -0.19 -0.01 -0.31 -0.04 0.93 0.38 1fbnA1 ILE 104 HD13 -0.67 0.01 -0.24 -0.04 0.88 -0.06 1fbnA1 GLU 105 H -0.03 0.60 0.33 -0.55 8.60 8.95 1fbnA1 GLU 105 HA 0.07 0.02 0.83 -0.75 4.29 4.45 1fbnA1 GLU 105 HB2 -0.01 0.07 -0.05 -0.04 2.09 2.07 1fbnA1 GLU 105 HB3 0.03 -0.11 0.01 -0.04 1.99 1.88 1fbnA1 GLU 105 HG2 0.01 0.04 -0.54 -0.04 2.34 1.81 1fbnA1 GLU 105 HG3 0.00 0.02 -0.11 -0.04 2.34 2.21 1fbnA1 TYR 106 H 0.17 0.01 0.19 -0.55 8.29 8.10 1fbnA1 TYR 106 HA 0.01 0.25 0.72 -0.75 4.56 4.78 1fbnA1 TYR 106 HB2 0.02 -0.00 0.16 -0.04 3.06 3.20 1fbnA1 TYR 106 HB3 0.02 -0.10 0.17 -0.04 2.98 3.03 1fbnA1 TYR 106 HD2 0.02 -0.02 -0.17 -0.04 7.15 6.94 1fbnA1 TYR 106 HE2 0.01 0.00 -0.05 -0.04 6.85 6.77 1fbnA1 ALA 107 H 0.12 -0.01 0.10 -0.55 8.40 8.06 1fbnA1 ALA 107 HA -0.11 0.27 0.74 -0.75 4.34 4.48 1fbnA1 ALA 107 HB3 0.07 -0.01 0.12 -0.04 1.41 1.55 1fbnA1 PRO 108 HA -0.05 0.14 0.37 -0.51 4.44 4.39 1fbnA1 PRO 108 HB2 -0.04 -0.02 0.07 -0.04 2.28 2.25 1fbnA1 PRO 108 HB3 -0.04 0.08 0.10 -0.04 2.02 2.11 1fbnA1 PRO 108 HG2 -0.08 0.03 0.11 -0.04 2.03 2.05 1fbnA1 PRO 108 HG3 -0.10 0.10 0.10 -0.04 2.03 2.09 1fbnA1 PRO 108 HD2 -0.07 0.03 0.25 -0.04 3.68 3.84 1fbnA1 PRO 108 HD3 -0.20 0.35 0.37 -0.04 3.65 4.13 1fbnA1 ARG 109 H -0.01 0.02 -0.24 -0.55 8.46 7.67 1fbnA1 ARG 109 HA -0.01 0.15 0.48 -0.75 4.34 4.20 1fbnA1 ARG 109 HB2 0.01 -0.07 0.03 -0.04 1.90 1.82 1fbnA1 ARG 109 HB3 0.01 0.02 -0.00 -0.04 1.80 1.78 1fbnA1 ARG 109 HG2 -0.00 0.06 0.01 -0.04 1.67 1.70 1fbnA1 ARG 109 HG3 -0.01 -0.04 0.00 -0.04 1.67 1.59 1fbnA1 ARG 109 HD2 0.01 -0.02 0.01 -0.04 3.22 3.17 1fbnA1 ARG 109 HD3 0.01 0.01 -0.00 -0.04 3.22 3.19 1fbnA1 ILE 110 H 0.01 0.17 -0.32 -0.55 8.25 7.56 1fbnA1 ILE 110 HA 0.01 0.08 0.46 -0.75 4.18 3.98 1fbnA1 ILE 110 HB 0.03 0.11 0.18 -0.04 1.89 2.17 1fbnA1 ILE 110 HG12 0.03 0.04 0.01 -0.04 1.49 1.53 1fbnA1 ILE 110 HG13 0.04 -0.04 0.00 -0.04 1.21 1.16 1fbnA1 ILE 110 HG23 0.03 0.01 0.16 -0.04 0.93 1.08 1fbnA1 ILE 110 HD13 0.06 -0.04 0.09 -0.04 0.88 0.94 1fbnA1 ARG 112 HA -0.02 -0.04 0.31 -0.75 4.34 3.84 1fbnA1 ARG 112 HB2 -0.02 0.16 0.17 -0.04 1.90 2.17 1fbnA1 ARG 112 HB3 -0.01 0.06 0.04 -0.04 1.80 1.85 1fbnA1 ARG 112 HG2 -0.01 -0.02 -0.09 -0.04 1.67 1.51 1fbnA1 ARG 112 HG3 -0.01 -0.01 0.04 -0.04 1.67 1.65 1fbnA1 ARG 112 HD2 -0.01 -0.01 -0.02 -0.04 3.22 3.14 1fbnA1 ARG 112 HD3 -0.01 -0.01 -0.02 -0.04 3.22 3.14 1fbnA1 GLU 113 H -0.01 0.40 -0.86 -0.55 8.60 7.59 1fbnA1 GLU 113 HA -0.01 0.02 0.49 -0.75 4.29 4.04 1fbnA1 GLU 113 HB2 -0.00 0.10 0.21 -0.04 2.09 2.36 1fbnA1 GLU 113 HB3 -0.00 -0.06 0.13 -0.04 1.99 2.02 1fbnA1 GLU 113 HG2 0.00 -0.05 0.05 -0.04 2.34 2.29 1fbnA1 GLU 113 HG3 0.00 0.43 0.14 -0.04 2.34 2.87 1fbnA1 LEU 114 H -0.02 0.68 0.34 -0.55 8.37 8.82 1fbnA1 LEU 114 HA -0.05 -0.01 0.19 -0.75 4.35 3.73 1fbnA1 LEU 114 HB2 -0.04 0.13 0.07 -0.04 1.64 1.76 1fbnA1 LEU 114 HB3 -0.04 0.03 -0.08 -0.04 1.64 1.51 1fbnA1 LEU 114 HG -0.08 0.07 -0.30 -0.04 1.64 1.29 1fbnA1 LEU 114 HD13 -0.13 -0.04 -0.13 -0.04 0.93 0.59 1fbnA1 LEU 114 HD23 -0.08 -0.00 -0.15 -0.04 0.89 0.62 1fbnA1 LEU 115 H -0.03 0.17 -0.41 -0.55 8.37 7.55 1fbnA1 LEU 115 HA -0.04 0.10 0.28 -0.75 4.35 3.93 1fbnA1 LEU 115 HB2 -0.03 0.06 0.05 -0.04 1.64 1.68 1fbnA1 LEU 115 HB3 -0.03 0.01 -0.08 -0.04 1.64 1.50 1fbnA1 LEU 115 HG -0.03 0.05 -0.02 -0.04 1.64 1.60 1fbnA1 LEU 115 HD13 -0.04 -0.00 -0.15 -0.04 0.93 0.69 1fbnA1 LEU 115 HD23 -0.03 0.00 -0.02 -0.04 0.89 0.81 1fbnA1 ASP 116 H -0.02 0.33 -0.28 -0.55 8.40 7.87 1fbnA1 ASP 116 HA -0.02 0.06 0.54 -0.75 4.63 4.45 1fbnA1 ASP 116 HB2 -0.01 0.09 0.19 -0.04 2.71 2.93 1fbnA1 ASP 116 HB3 -0.01 -0.06 0.07 -0.04 2.70 2.65 1fbnA1 ALA 117 H -0.03 0.48 -0.04 -0.55 8.40 8.26 1fbnA1 ALA 117 HA -0.02 0.09 0.61 -0.75 4.34 4.27 1fbnA1 ALA 117 HB3 -0.02 -0.04 0.17 -0.04 1.41 1.48 1fbnA1 CYS 118 H -0.05 0.61 -0.12 -0.55 8.50 8.38 1fbnA1 CYS 118 HA -0.08 0.07 0.70 -0.75 4.58 4.51 1fbnA1 CYS 118 HB2 -0.08 0.17 0.04 -0.04 2.97 3.06 1fbnA1 CYS 118 HB3 -0.10 0.01 0.13 -0.04 2.97 2.97 1fbnA1 ALA 119 H -0.05 0.20 -0.84 -0.55 8.40 7.17 1fbnA1 ALA 119 HA -0.04 0.20 0.30 -0.75 4.34 4.05 1fbnA1 ALA 119 HB3 -0.04 0.01 0.07 -0.04 1.41 1.41 1fbnA1 GLU 120 H -0.05 0.08 -0.09 -0.55 8.60 8.00 1fbnA1 GLU 120 HA -0.04 0.20 0.60 -0.75 4.29 4.29 1fbnA1 GLU 120 HB2 -0.05 -0.02 0.02 -0.04 2.09 2.00 1fbnA1 GLU 120 HB3 -0.04 0.01 0.16 -0.04 1.99 2.07 1fbnA1 GLU 120 HG2 -0.04 0.04 -0.07 -0.04 2.34 2.23 1fbnA1 GLU 120 HG3 -0.04 -0.03 -0.02 -0.04 2.34 2.21 1fbnA1 ARG 121 H -0.07 0.36 -0.57 -0.55 8.46 7.63 1fbnA1 ARG 121 HA -0.07 0.07 0.60 -0.75 4.34 4.19 1fbnA1 ARG 121 HB2 -0.09 0.15 0.14 -0.04 1.90 2.06 1fbnA1 ARG 121 HB3 -0.10 -0.04 0.05 -0.04 1.80 1.67 1fbnA1 ARG 121 HG2 -0.10 0.00 -0.11 -0.04 1.67 1.42 1fbnA1 ARG 121 HG3 -0.09 -0.06 -0.14 -0.04 1.67 1.34 1fbnA1 ARG 121 HD2 -0.12 -0.01 -0.00 -0.04 3.22 3.04 1fbnA1 ARG 121 HD3 -0.13 0.03 0.00 -0.04 3.22 3.08 1fbnA1 GLU 122 H -0.06 0.32 0.11 -0.55 8.60 8.42 1fbnA1 GLU 122 HA -0.06 0.20 0.43 -0.75 4.29 4.11 1fbnA1 GLU 122 HB2 -0.05 -0.00 0.10 -0.04 2.09 2.10 1fbnA1 GLU 122 HB3 -0.04 -0.01 0.12 -0.04 1.99 2.02 1fbnA1 GLU 122 HG2 -0.04 0.03 0.00 -0.04 2.34 2.29 1fbnA1 GLU 122 HG3 -0.04 0.11 -0.04 -0.04 2.34 2.32 1fbnA1 ASN 123 H -0.08 0.04 -0.37 -0.55 8.53 7.58 1fbnA1 ASN 123 HA -0.09 0.16 0.67 -0.75 4.76 4.74 1fbnA1 ASN 123 HB2 -0.09 0.20 0.20 -0.04 2.88 3.14 1fbnA1 ASN 123 HB3 -0.07 0.02 0.08 -0.04 2.79 2.78 1fbnA1 ASN 123 HD21 -0.08 0.14 -0.06 -0.04 7.03 6.99 1fbnA1 ASN 123 HD22 -0.07 0.32 -0.05 -0.04 7.74 7.90 1fbnA1 ILE 124 H -0.09 0.38 -0.31 -0.55 8.25 7.67 1fbnA1 ILE 124 HA -0.14 0.13 0.87 -0.75 4.18 4.29 1fbnA1 ILE 124 HB -0.10 0.22 0.15 -0.04 1.89 2.13 1fbnA1 ILE 124 HG12 -0.13 -0.02 -0.09 -0.04 1.49 1.20 1fbnA1 ILE 124 HG13 -0.11 -0.06 -0.10 -0.04 1.21 0.90 1fbnA1 ILE 124 HG23 -0.12 -0.04 -0.20 -0.04 0.93 0.53 1fbnA1 ILE 124 HD13 -0.14 -0.01 -0.12 -0.04 0.88 0.57 1fbnA1 ILE 125 H -0.15 0.80 0.30 -0.55 8.25 8.65 1fbnA1 ILE 125 HA -0.05 0.25 0.92 -0.75 4.18 4.55 1fbnA1 ILE 125 HB -0.12 -0.08 0.08 -0.04 1.89 1.73 1fbnA1 ILE 125 HG12 -0.05 0.06 -0.10 -0.04 1.49 1.35 1fbnA1 ILE 125 HG13 -0.15 0.01 -0.42 -0.04 1.21 0.61 1fbnA1 ILE 125 HG23 0.09 -0.01 -0.15 -0.04 0.93 0.82 1fbnA1 ILE 125 HD13 -0.11 -0.02 -0.07 -0.04 0.88 0.64 1fbnA1 PRO 126 HA -0.04 0.11 0.56 -0.51 4.44 4.56 1fbnA1 PRO 126 HB2 -0.04 -0.03 -0.08 -0.04 2.28 2.09 1fbnA1 PRO 126 HB3 -0.04 0.00 -0.01 -0.04 2.02 1.92 1fbnA1 PRO 126 HG2 -0.02 -0.01 0.11 -0.04 2.03 2.07 1fbnA1 PRO 126 HG3 -0.03 0.05 0.04 -0.04 2.03 2.04 1fbnA1 PRO 126 HD2 -0.03 0.12 0.27 -0.04 3.68 4.00 1fbnA1 PRO 126 HD3 -0.05 0.28 0.04 -0.04 3.65 3.87 1fbnA1 ILE 127 H -0.05 0.63 0.23 -0.55 8.25 8.51 1fbnA1 ILE 127 HA -0.05 0.14 0.75 -0.75 4.18 4.27 1fbnA1 ILE 127 HB -0.20 -0.06 -0.07 -0.04 1.89 1.52 1fbnA1 ILE 127 HG12 -0.02 0.05 -0.14 -0.04 1.49 1.34 1fbnA1 ILE 127 HG13 0.00 0.07 -0.78 -0.04 1.21 0.46 1fbnA1 ILE 127 HG23 -0.17 -0.02 -0.25 -0.04 0.93 0.45 1fbnA1 ILE 127 HD13 -0.09 -0.02 -0.16 -0.04 0.88 0.57 1fbnA1 LEU 128 H -0.04 0.17 0.04 -0.55 8.37 8.00 1fbnA1 LEU 128 HA -0.05 0.26 0.69 -0.75 4.35 4.50 1fbnA1 LEU 128 HB2 -0.05 -0.01 0.10 -0.04 1.64 1.64 1fbnA1 LEU 128 HB3 -0.04 -0.03 0.17 -0.04 1.64 1.70 1fbnA1 LEU 128 HG -0.12 0.05 -0.03 -0.04 1.64 1.50 1fbnA1 LEU 128 HD13 -0.08 0.02 -0.19 -0.04 0.93 0.64 1fbnA1 LEU 128 HD23 -0.08 -0.02 0.01 -0.04 0.89 0.75 1fbnA1 GLY 129 H -0.01 0.48 0.21 -0.55 8.43 8.56 1fbnA1 GLY 129 HA2 0.08 0.10 0.39 -0.51 4.01 4.07 1fbnA1 GLY 129 HA3 0.08 0.05 0.17 -0.51 4.01 3.80 1fbnA1 ASP 130 H 0.21 0.29 0.05 -0.55 8.40 8.40 1fbnA1 ASP 130 HA 0.19 0.10 0.78 -0.75 4.63 4.95 1fbnA1 ASP 130 HB2 0.25 0.09 -0.01 -0.04 2.71 3.00 1fbnA1 ASP 130 HB3 0.12 0.05 0.13 -0.04 2.70 2.96 1fbnA1 ALA 131 H 0.11 0.18 0.01 -0.55 8.40 8.16 1fbnA1 ALA 131 HA 0.28 0.16 0.23 -0.75 4.34 4.26 1fbnA1 ALA 131 HB3 0.08 0.02 0.01 -0.04 1.41 1.48 1fbnA1 ASN 132 H 0.05 -0.02 -0.53 -0.55 8.53 7.48 1fbnA1 ASN 132 HA 0.02 0.15 0.51 -0.75 4.76 4.69 1fbnA1 ASN 132 HB2 -0.01 -0.07 -0.01 -0.04 2.88 2.76 1fbnA1 ASN 132 HB3 -0.01 0.01 -0.06 -0.04 2.79 2.69 1fbnA1 ASN 132 HD21 -0.01 0.02 -0.00 -0.04 7.03 7.00 1fbnA1 ASN 132 HD22 -0.02 -0.01 -0.05 -0.04 7.74 7.63 1fbnA1 LYS 133 H 0.02 0.50 -0.50 -0.55 8.42 7.89 1fbnA1 LYS 133 HA -0.12 0.19 0.76 -0.75 4.32 4.39 1fbnA1 LYS 133 HB2 -0.02 -0.00 0.19 -0.04 1.87 1.99 1fbnA1 LYS 133 HB3 -0.10 -0.04 0.13 -0.04 1.79 1.74 1fbnA1 LYS 133 HG2 -0.03 0.12 -0.11 -0.04 1.46 1.40 1fbnA1 LYS 133 HG3 -0.00 -0.13 -0.32 -0.04 1.46 0.97 1fbnA1 LYS 133 HD2 0.01 -0.02 0.01 -0.04 1.69 1.65 1fbnA1 LYS 133 HD3 -0.01 0.03 -0.01 -0.04 1.68 1.65 1fbnA1 LYS 133 HE2 0.03 -0.06 -0.05 -0.04 2.99 2.87 1fbnA1 LYS 133 HE3 0.02 0.02 -0.02 -0.04 2.99 2.97 1fbnA1 PRO 134 HA -1.31 0.06 0.37 -0.51 4.44 3.05 1fbnA1 PRO 134 HB2 -0.62 0.08 -0.07 -0.04 2.28 1.63 1fbnA1 PRO 134 HB3 -0.06 0.06 0.01 -0.04 2.02 1.99 1fbnA1 PRO 134 HG2 -0.91 -0.00 -0.05 -0.04 2.03 1.03 1fbnA1 PRO 134 HG3 -0.13 0.09 -0.20 -0.04 2.03 1.75 1fbnA1 PRO 134 HD2 -0.18 0.16 -0.12 -0.04 3.68 3.50 1fbnA1 PRO 134 HD3 -0.09 0.30 -0.25 -0.04 3.65 3.56 1fbnA1 GLN 135 H -0.83 0.12 -0.31 -0.55 8.47 6.91 1fbnA1 GLN 135 HA -1.69 0.13 0.36 -0.75 4.36 2.40 1fbnA1 GLN 135 HB2 -0.45 0.04 0.04 -0.04 2.15 1.74 1fbnA1 GLN 135 HB3 -0.83 0.04 0.05 -0.04 2.02 1.24 1fbnA1 GLN 135 HG2 -0.26 0.04 -0.21 -0.04 2.40 1.92 1fbnA1 GLN 135 HG3 -0.13 0.02 -0.06 -0.04 2.39 2.18 1fbnA1 GLN 135 HE21 -0.08 0.04 0.04 -0.04 6.97 6.92 1fbnA1 GLN 135 HE22 -0.09 0.02 -0.02 -0.04 7.69 7.56 1fbnA1 GLU 136 H -0.44 0.31 -0.38 -0.55 8.60 7.55 1fbnA1 GLU 136 HA -0.13 0.08 0.42 -0.75 4.29 3.89 1fbnA1 GLU 136 HB2 -0.08 0.15 0.11 -0.04 2.09 2.22 1fbnA1 GLU 136 HB3 -0.01 0.01 0.04 -0.04 1.99 1.99 1fbnA1 GLU 136 HG2 -0.07 0.01 0.02 -0.04 2.34 2.25 1fbnA1 GLU 136 HG3 -0.12 -0.05 0.03 -0.04 2.34 2.17 1fbnA1 TYR 137 H -0.64 0.32 -0.28 -0.55 8.29 7.14 1fbnA1 TYR 137 HA -0.06 0.23 0.91 -0.75 4.56 4.89 1fbnA1 TYR 137 HB2 -0.13 -0.03 0.12 -0.04 3.06 2.97 1fbnA1 TYR 137 HB3 -0.07 0.03 -0.08 -0.04 2.98 2.82 1fbnA1 TYR 137 HD2 -0.22 -0.03 -0.15 -0.04 7.15 6.71 1fbnA1 TYR 137 HE2 -0.10 0.01 -0.26 -0.04 6.85 6.46 1fbnA1 ALA 138 H -0.17 0.31 -0.32 -0.55 8.40 7.68 1fbnA1 ALA 138 HA 0.48 0.15 0.39 -0.75 4.34 4.60 1fbnA1 ALA 138 HB3 -0.04 0.03 0.06 -0.04 1.41 1.42 1fbnA1 ASN 139 H 0.04 0.10 -0.38 -0.55 8.53 7.74 1fbnA1 ASN 139 HA 0.08 0.19 0.65 -0.75 4.76 4.92 1fbnA1 ASN 139 HB2 0.03 -0.00 -0.01 -0.04 2.88 2.86 1fbnA1 ASN 139 HB3 0.04 0.00 0.09 -0.04 2.79 2.88 1fbnA1 ASN 139 HD21 0.04 -0.03 -0.02 -0.04 7.03 6.98 1fbnA1 ASN 139 HD22 0.03 -0.01 -0.01 -0.04 7.74 7.71 1fbnA1 ILE 140 H 0.03 0.25 -0.47 -0.55 8.25 7.51 1fbnA1 ILE 140 HA 0.01 0.18 0.86 -0.75 4.18 4.48 1fbnA1 ILE 140 HB -0.04 0.06 0.06 -0.04 1.89 1.93 1fbnA1 ILE 140 HG12 0.02 0.04 -0.14 -0.04 1.49 1.37 1fbnA1 ILE 140 HG13 0.03 -0.14 -0.27 -0.04 1.21 0.79 1fbnA1 ILE 140 HG23 0.02 -0.01 -0.11 -0.04 0.93 0.79 1fbnA1 ILE 140 HD13 0.03 -0.01 -0.02 -0.04 0.88 0.83 1fbnA1 VAL 141 H -0.15 0.40 0.12 -0.55 8.24 8.06 1fbnA1 VAL 141 HA -1.05 0.03 0.59 -0.75 4.13 2.95 1fbnA1 VAL 141 HB -0.89 -0.00 0.07 -0.04 2.12 1.25 1fbnA1 VAL 141 HG13 -0.91 0.04 -0.15 -0.04 0.97 -0.09 1fbnA1 VAL 141 HG23 -0.60 -0.02 -0.04 -0.04 0.95 0.26 1fbnA1 GLU 142 H -0.18 0.09 0.12 -0.55 8.60 8.08 1fbnA1 GLU 142 HA 0.08 0.10 0.49 -0.75 4.29 4.21 1fbnA1 GLU 142 HB2 0.16 0.02 -0.00 -0.04 2.09 2.22 1fbnA1 GLU 142 HB3 0.10 -0.06 0.11 -0.04 1.99 2.10 1fbnA1 GLU 142 HG2 0.07 0.05 -0.12 -0.04 2.34 2.30 1fbnA1 GLU 142 HG3 0.16 0.03 0.05 -0.04 2.34 2.54 1fbnA1 LYS 143 H 0.12 0.03 0.13 -0.55 8.42 8.15 1fbnA1 LYS 143 HA 0.20 0.20 0.49 -0.75 4.32 4.46 1fbnA1 LYS 143 HB2 0.11 -0.11 0.16 -0.04 1.87 1.98 1fbnA1 LYS 143 HB3 0.12 0.02 0.03 -0.04 1.79 1.91 1fbnA1 LYS 143 HG2 0.12 -0.05 0.09 -0.04 1.46 1.57 1fbnA1 LYS 143 HG3 0.09 -0.08 0.02 -0.04 1.46 1.45 1fbnA1 LYS 143 HD2 0.12 0.11 -0.22 -0.04 1.69 1.65 1fbnA1 LYS 143 HD3 0.18 0.04 0.07 -0.04 1.68 1.93 1fbnA1 LYS 143 HE2 0.06 -0.13 -0.10 -0.04 2.99 2.78 1fbnA1 LYS 143 HE3 0.03 0.14 -0.26 -0.04 2.99 2.86 1fbnA1 VAL 144 H 0.17 0.60 0.30 -0.55 8.24 8.77 1fbnA1 VAL 144 HA 0.15 0.16 1.02 -0.75 4.13 4.70 1fbnA1 VAL 144 HB 0.15 0.07 0.05 -0.04 2.12 2.36 1fbnA1 VAL 144 HG13 0.17 0.03 -0.22 -0.04 0.97 0.91 1fbnA1 VAL 144 HG23 0.15 -0.02 -0.27 -0.04 0.95 0.77 1fbnA1 ASP 145 H 0.13 0.54 0.44 -0.55 8.40 8.96 1fbnA1 ASP 145 HA 0.14 0.11 0.76 -0.75 4.63 4.89 1fbnA1 ASP 145 HB2 0.11 -0.03 0.19 -0.04 2.71 2.94 1fbnA1 ASP 145 HB3 0.13 0.01 0.11 -0.04 2.70 2.91 1fbnA1 VAL 146 H 0.13 0.36 0.30 -0.55 8.24 8.49 1fbnA1 VAL 146 HA 0.19 0.38 0.99 -0.75 4.13 4.95 1fbnA1 VAL 146 HB 0.12 -0.08 -0.04 -0.04 2.12 2.08 1fbnA1 VAL 146 HG13 0.14 -0.01 -0.22 -0.04 0.97 0.84 1fbnA1 VAL 146 HG23 0.12 -0.03 -0.36 -0.04 0.95 0.64 1fbnA1 ILE 147 H 0.15 0.65 0.37 -0.55 8.25 8.87 1fbnA1 ILE 147 HA 0.11 0.17 1.04 -0.75 4.18 4.75 1fbnA1 ILE 147 HB 0.08 -0.02 0.17 -0.04 1.89 2.08 1fbnA1 ILE 147 HG12 0.12 0.00 -0.02 -0.04 1.49 1.54 1fbnA1 ILE 147 HG13 0.10 -0.01 -0.30 -0.04 1.21 0.96 1fbnA1 ILE 147 HG23 0.04 -0.01 -0.14 -0.04 0.93 0.79 1fbnA1 ILE 147 HD13 0.06 0.01 -0.23 -0.04 0.88 0.69 1fbnA1 TYR 148 H 0.12 0.67 0.27 -0.55 8.29 8.80 1fbnA1 TYR 148 HA -0.05 0.20 0.93 -0.75 4.56 4.88 1fbnA1 TYR 148 HB2 -0.01 0.02 -0.06 -0.04 3.06 2.96 1fbnA1 TYR 148 HB3 -0.17 -0.04 0.09 -0.04 2.98 2.83 1fbnA1 TYR 148 HD2 -0.52 0.02 -0.16 -0.04 7.15 6.45 1fbnA1 TYR 148 HE2 -0.07 -0.01 -0.14 -0.04 6.85 6.58 1fbnA1 GLU 149 H -0.51 0.32 0.20 -0.55 8.60 8.06 1fbnA1 GLU 149 HA -0.25 0.29 1.16 -0.75 4.29 4.74 1fbnA1 GLU 149 HB2 -0.11 0.04 -0.12 -0.04 2.09 1.86 1fbnA1 GLU 149 HB3 -0.17 0.05 0.10 -0.04 1.99 1.93 1fbnA1 GLU 149 HG2 -0.10 -0.11 -0.23 -0.04 2.34 1.86 1fbnA1 GLU 149 HG3 -0.07 -0.04 -0.05 -0.04 2.34 2.14 1fbnA1 ASP 150 H -0.15 0.63 0.14 -0.55 8.40 8.48 1fbnA1 ASP 150 HA -0.09 0.21 0.80 -0.75 4.63 4.79 1fbnA1 ASP 150 HB2 -0.04 -0.01 -0.12 -0.04 2.71 2.50 1fbnA1 ASP 150 HB3 0.05 0.06 0.17 -0.04 2.70 2.94 1fbnA1 VAL 151 H -0.03 0.31 -0.00 -0.55 8.24 7.96 1fbnA1 VAL 151 HA 0.02 0.11 0.94 -0.75 4.13 4.45 1fbnA1 VAL 151 HB 0.01 -0.01 0.07 -0.04 2.12 2.15 1fbnA1 VAL 151 HG13 -0.01 0.03 -0.26 -0.04 0.97 0.68 1fbnA1 VAL 151 HG23 -0.00 -0.00 -0.09 -0.04 0.95 0.81 1fbnA1 ALA 152 H 0.03 0.18 0.06 -0.55 8.40 8.13 1fbnA1 ALA 152 HA 0.00 0.12 0.73 -0.75 4.34 4.44 1fbnA1 ALA 152 HB3 0.04 0.01 0.15 -0.04 1.41 1.57 1fbnA1 GLN 153 H -0.01 0.43 0.11 -0.55 8.47 8.45 1fbnA1 GLN 153 HA -0.01 0.30 0.82 -0.75 4.36 4.72 1fbnA1 GLN 153 HB2 -0.01 -0.06 -0.11 -0.04 2.15 1.93 1fbnA1 GLN 153 HB3 -0.02 -0.04 0.03 -0.04 2.02 1.96 1fbnA1 GLN 153 HG2 -0.01 0.13 -0.03 -0.04 2.40 2.45 1fbnA1 GLN 153 HG3 -0.00 -0.12 -0.59 -0.04 2.39 1.64 1fbnA1 GLN 153 HE21 -0.04 -0.03 -0.03 -0.04 6.97 6.83 1fbnA1 GLN 153 HE22 -0.02 0.02 -0.05 -0.04 7.69 7.61 1fbnA1 PRO 154 HA -0.02 0.09 0.51 -0.51 4.44 4.51 1fbnA1 PRO 154 HB2 -0.02 -0.04 0.07 -0.04 2.28 2.25 1fbnA1 PRO 154 HB3 -0.02 0.10 0.20 -0.04 2.02 2.25 1fbnA1 PRO 154 HG2 -0.02 -0.00 0.13 -0.04 2.03 2.10 1fbnA1 PRO 154 HG3 -0.02 0.30 0.20 -0.04 2.03 2.47 1fbnA1 PRO 154 HD2 -0.02 0.01 0.23 -0.04 3.68 3.86 1fbnA1 PRO 154 HD3 -0.02 0.20 0.30 -0.04 3.65 4.09 1fbnA1 ASN 155 H -0.01 0.10 -0.28 -0.55 8.53 7.80 1fbnA1 ASN 155 HA -0.01 0.21 0.81 -0.75 4.76 5.02 1fbnA1 ASN 155 HB2 0.00 -0.01 0.13 -0.04 2.88 2.96 1fbnA1 ASN 155 HB3 -0.01 0.06 0.01 -0.04 2.79 2.81 1fbnA1 ASN 155 HD21 -0.01 -0.01 -0.06 -0.04 7.03 6.90 1fbnA1 ASN 155 HD22 -0.00 0.05 -0.02 -0.04 7.74 7.72 1fbnA1 GLN 156 H -0.01 0.50 -0.37 -0.55 8.47 8.05 1fbnA1 GLN 156 HA -0.01 -0.00 0.30 -0.75 4.36 3.89 1fbnA1 GLN 156 HB2 -0.02 -0.01 0.08 -0.04 2.15 2.16 1fbnA1 GLN 156 HB3 -0.01 0.01 0.20 -0.04 2.02 2.18 1fbnA1 GLN 156 HG2 -0.02 0.08 0.08 -0.04 2.40 2.50 1fbnA1 GLN 156 HG3 -0.02 -0.02 -0.09 -0.04 2.39 2.22 1fbnA1 GLN 156 HE21 -0.02 -0.15 0.09 -0.04 6.97 6.85 1fbnA1 GLN 156 HE22 -0.02 0.35 0.04 -0.04 7.69 8.02 1fbnA1 ALA 157 H -0.02 0.16 -0.25 -0.55 8.40 7.75 1fbnA1 ALA 157 HA -0.03 0.13 0.38 -0.75 4.34 4.06 1fbnA1 ALA 157 HB3 -0.03 0.03 0.02 -0.04 1.41 1.39 1fbnA1 GLU 158 H 0.01 0.13 -0.14 -0.55 8.60 8.05 1fbnA1 GLU 158 HA 0.05 0.09 0.36 -0.75 4.29 4.04 1fbnA1 GLU 158 HB2 0.03 0.03 0.08 -0.04 2.09 2.20 1fbnA1 GLU 158 HB3 0.02 -0.01 0.10 -0.04 1.99 2.06 1fbnA1 GLU 158 HG2 0.01 -0.03 0.12 -0.04 2.34 2.40 1fbnA1 GLU 158 HG3 0.02 0.06 -0.19 -0.04 2.34 2.19 1fbnA1 ILE 159 H 0.02 0.39 -0.40 -0.55 8.25 7.71 1fbnA1 ILE 159 HA 0.04 0.06 0.39 -0.75 4.18 3.91 1fbnA1 ILE 159 HB 0.01 0.14 0.06 -0.04 1.89 2.07 1fbnA1 ILE 159 HG12 0.02 0.00 -0.12 -0.04 1.49 1.35 1fbnA1 ILE 159 HG13 0.01 0.16 -0.09 -0.04 1.21 1.25 1fbnA1 ILE 159 HG23 0.04 0.02 -0.23 -0.04 0.93 0.73 1fbnA1 ILE 159 HD13 0.01 -0.05 -0.19 -0.04 0.88 0.60 1fbnA1 LEU 160 H 0.02 0.44 -0.15 -0.55 8.37 8.13 1fbnA1 LEU 160 HA 0.03 0.01 0.36 -0.75 4.35 3.99 1fbnA1 LEU 160 HB2 -0.04 -0.01 0.08 -0.04 1.64 1.64 1fbnA1 LEU 160 HB3 0.01 0.14 0.12 -0.04 1.64 1.87 1fbnA1 LEU 160 HG 0.12 0.00 -0.22 -0.04 1.64 1.50 1fbnA1 LEU 160 HD13 -0.03 -0.02 -0.02 -0.04 0.93 0.82 1fbnA1 LEU 160 HD23 -0.37 -0.00 -0.11 -0.04 0.89 0.37 1fbnA1 ILE 161 H 0.09 0.43 -0.20 -0.55 8.25 8.02 1fbnA1 ILE 161 HA 0.07 0.07 0.33 -0.75 4.18 3.89 1fbnA1 ILE 161 HB 0.10 0.02 0.14 -0.04 1.89 2.11 1fbnA1 ILE 161 HG12 0.36 0.04 -0.04 -0.04 1.49 1.81 1fbnA1 ILE 161 HG13 0.22 0.05 -0.01 -0.04 1.21 1.43 1fbnA1 ILE 161 HG23 0.18 0.03 -0.08 -0.04 0.93 1.01 1fbnA1 ILE 161 HD13 0.13 -0.02 -0.11 -0.04 0.88 0.84 1fbnA1 LYS 162 H 0.06 0.60 -0.13 -0.55 8.42 8.40 1fbnA1 LYS 162 HA 0.10 0.02 0.40 -0.75 4.32 4.08 1fbnA1 LYS 162 HB2 0.07 0.13 0.17 -0.04 1.87 2.19 1fbnA1 LYS 162 HB3 0.07 0.08 0.13 -0.04 1.79 2.03 1fbnA1 LYS 162 HG2 0.18 -0.06 -0.04 -0.04 1.46 1.50 1fbnA1 LYS 162 HG3 0.14 -0.03 0.05 -0.04 1.46 1.58 1fbnA1 LYS 162 HD2 0.02 0.03 -0.05 -0.04 1.69 1.64 1fbnA1 LYS 162 HD3 0.05 -0.05 0.01 -0.04 1.68 1.65 1fbnA1 LYS 162 HE2 0.05 -0.04 0.00 -0.04 2.99 2.97 1fbnA1 LYS 162 HE3 0.04 0.03 -0.05 -0.04 2.99 2.97 1fbnA1 ASN 163 H 0.06 0.57 -0.17 -0.55 8.53 8.45 1fbnA1 ASN 163 HA 0.15 0.00 0.45 -0.75 4.76 4.60 1fbnA1 ASN 163 HB2 0.10 0.12 0.12 -0.04 2.88 3.18 1fbnA1 ASN 163 HB3 0.24 -0.05 -0.02 -0.04 2.79 2.92 1fbnA1 ASN 163 HD21 0.13 0.28 0.12 -0.04 7.03 7.52 1fbnA1 ASN 163 HD22 0.09 0.50 0.15 -0.04 7.74 8.44 1fbnA1 ALA 164 H -0.16 0.45 -0.32 -0.55 8.40 7.82 1fbnA1 ALA 164 HA -0.42 -0.06 0.43 -0.75 4.34 3.54 1fbnA1 ALA 164 HB3 -1.34 0.04 0.01 -0.04 1.41 0.08 1fbnA1 LYS 165 H -0.26 0.49 -0.15 -0.55 8.42 7.95 1fbnA1 LYS 165 HA 0.10 0.02 0.31 -0.75 4.32 3.99 1fbnA1 LYS 165 HB2 -0.07 0.10 0.14 -0.04 1.87 2.01 1fbnA1 LYS 165 HB3 -0.17 -0.07 -0.02 -0.04 1.79 1.49 1fbnA1 LYS 165 HG2 0.24 -0.06 0.00 -0.04 1.46 1.60 1fbnA1 LYS 165 HG3 0.11 0.23 0.06 -0.04 1.46 1.82 1fbnA1 LYS 165 HD2 0.04 -0.03 0.00 -0.04 1.69 1.66 1fbnA1 LYS 165 HD3 -0.02 -0.06 -0.00 -0.04 1.68 1.56 1fbnA1 LYS 165 HE2 0.13 0.04 -0.06 -0.04 2.99 3.06 1fbnA1 LYS 165 HE3 0.06 -0.08 -0.02 -0.04 2.99 2.90 1fbnA1 TRP 166 H -0.01 0.28 -0.29 -0.55 7.97 7.40 1fbnA1 TRP 166 HA -0.35 0.05 0.45 -0.75 4.62 4.01 1fbnA1 TRP 166 HB2 -0.78 0.03 0.11 -0.04 3.23 2.55 1fbnA1 TRP 166 HB3 -1.75 0.01 -0.10 -0.04 3.23 1.35 1fbnA1 TRP 166 HD1 -0.21 0.37 0.04 -0.04 7.22 7.38 1fbnA1 TRP 166 HE1 -0.12 -0.05 -0.03 -0.04 10.20 9.96 1fbnA1 TRP 166 HE3 -0.38 0.10 -0.03 -0.04 7.59 7.24 1fbnA1 TRP 166 HZ2 -0.09 -0.03 -0.02 -0.04 7.44 7.25 1fbnA1 TRP 166 HZ3 -0.10 0.03 -0.01 -0.04 7.13 7.01 1fbnA1 TRP 166 HH2 -0.08 -0.01 -0.01 -0.04 7.19 7.05 1fbnA1 PHE 167 H -0.09 0.55 -0.04 -0.55 8.34 8.21 1fbnA1 PHE 167 HA 0.08 0.24 0.99 -0.75 4.62 5.17 1fbnA1 PHE 167 HB2 0.05 0.01 -0.02 -0.04 3.15 3.14 1fbnA1 PHE 167 HB3 0.05 -0.02 -0.02 -0.04 3.06 3.03 1fbnA1 PHE 167 HD2 0.09 0.09 -0.11 -0.04 7.28 7.31 1fbnA1 PHE 167 HE2 -0.02 -0.04 -0.03 -0.04 7.38 7.25 1fbnA1 PHE 167 HZ -0.43 0.12 -0.16 -0.04 7.32 6.81 1fbnA1 LEU 168 H -0.12 0.32 0.12 -0.55 8.37 8.15 1fbnA1 LEU 168 HA 0.06 0.10 0.65 -0.75 4.35 4.41 1fbnA1 LEU 168 HB2 -0.21 -0.13 0.02 -0.04 1.64 1.28 1fbnA1 LEU 168 HB3 -0.81 0.05 0.07 -0.04 1.64 0.91 1fbnA1 LEU 168 HG 0.05 0.20 -0.22 -0.04 1.64 1.63 1fbnA1 LEU 168 HD13 0.12 0.02 -0.23 -0.04 0.93 0.80 1fbnA1 LEU 168 HD23 0.00 -0.06 -0.33 -0.04 0.89 0.47 1fbnA1 LYS 169 H 0.12 0.49 0.30 -0.55 8.42 8.78 1fbnA1 LYS 169 HA 0.13 0.02 0.39 -0.75 4.32 4.11 1fbnA1 LYS 169 HB2 0.13 -0.05 0.07 -0.04 1.87 1.98 1fbnA1 LYS 169 HB3 0.11 0.02 0.03 -0.04 1.79 1.91 1fbnA1 LYS 169 HG2 0.10 -0.05 -0.01 -0.04 1.46 1.46 1fbnA1 LYS 169 HG3 0.12 0.24 -0.05 -0.04 1.46 1.73 1fbnA1 LYS 169 HD2 0.11 -0.05 -0.13 -0.04 1.69 1.58 1fbnA1 LYS 169 HD3 0.09 -0.03 -0.04 -0.04 1.68 1.66 1fbnA1 LYS 169 HE2 0.09 -0.04 -0.07 -0.04 2.99 2.93 1fbnA1 LYS 169 HE3 0.10 0.12 -0.31 -0.04 2.99 2.86 1fbnA1 LYS 170 H 0.12 0.06 0.17 -0.55 8.42 8.22 1fbnA1 LYS 170 HA 0.15 0.20 0.48 -0.75 4.32 4.40 1fbnA1 LYS 170 HB2 0.03 -0.02 0.16 -0.04 1.87 1.99 1fbnA1 LYS 170 HB3 0.02 -0.09 0.16 -0.04 1.79 1.84 1fbnA1 LYS 170 HG2 -0.13 0.14 0.18 -0.04 1.46 1.61 1fbnA1 LYS 170 HG3 -0.13 0.07 0.13 -0.04 1.46 1.48 1fbnA1 LYS 170 HD2 -0.03 -0.05 -0.11 -0.04 1.69 1.46 1fbnA1 LYS 170 HD3 -0.08 -0.02 0.04 -0.04 1.68 1.58 1fbnA1 LYS 170 HE2 -0.06 0.01 0.05 -0.04 2.99 2.95 1fbnA1 LYS 170 HE3 -0.02 -0.04 0.04 -0.04 2.99 2.93 1fbnA1 GLY 171 H 0.02 0.79 0.34 -0.55 8.43 9.04 1fbnA1 GLY 171 HA2 -0.05 -0.06 0.37 -0.51 4.01 3.76 1fbnA1 GLY 171 HA3 0.02 0.07 0.72 -0.51 4.01 4.31 1fbnA1 GLY 172 H 0.14 0.44 -0.41 -0.55 8.43 8.06 1fbnA1 GLY 172 HA2 0.20 0.04 0.55 -0.51 4.01 4.30 1fbnA1 GLY 172 HA3 0.17 0.09 0.36 -0.51 4.01 4.12 1fbnA1 TYR 173 H 0.33 0.62 0.43 -0.55 8.29 9.12 1fbnA1 TYR 173 HA 0.27 0.28 1.29 -0.75 4.56 5.65 1fbnA1 TYR 173 HB2 0.11 -0.06 0.10 -0.04 3.06 3.17 1fbnA1 TYR 173 HB3 0.11 -0.01 0.02 -0.04 2.98 3.06 1fbnA1 TYR 173 HD2 0.10 -0.02 -0.12 -0.04 7.15 7.07 1fbnA1 TYR 173 HE2 0.08 -0.02 -0.06 -0.04 6.85 6.80 1fbnA1 GLY 174 H 0.31 0.68 0.32 -0.55 8.43 9.19 1fbnA1 GLY 174 HA2 0.11 0.22 0.91 -0.51 4.01 4.74 1fbnA1 GLY 174 HA3 -0.05 0.01 0.21 -0.51 4.01 3.67 1fbnA1 ILE 176 HA -0.27 -0.10 0.44 -0.75 4.18 3.50 1fbnA1 ILE 176 HB -0.15 -0.09 0.01 -0.04 1.89 1.63 1fbnA1 ILE 176 HG12 -0.03 0.02 -0.44 -0.04 1.49 0.99 1fbnA1 ILE 176 HG13 -0.11 -0.04 -0.08 -0.04 1.21 0.93 1fbnA1 ILE 176 HG23 -0.04 0.01 -0.06 -0.04 0.93 0.80 1fbnA1 ILE 176 HD13 -0.07 -0.03 -0.19 -0.04 0.88 0.55 1fbnA1 ALA 177 H -0.23 0.49 0.27 -0.55 8.40 8.39 1fbnA1 ALA 177 HA -0.01 0.23 0.64 -0.75 4.34 4.45 1fbnA1 ALA 177 HB3 -0.01 -0.05 0.06 -0.04 1.41 1.37 1fbnA1 ILE 178 H 0.10 0.77 0.26 -0.55 8.25 8.83 1fbnA1 ILE 178 HA 0.06 0.13 0.97 -0.75 4.18 4.58 1fbnA1 ILE 178 HB 0.44 0.02 0.11 -0.04 1.89 2.42 1fbnA1 ILE 178 HG12 0.06 -0.04 -0.23 -0.04 1.49 1.24 1fbnA1 ILE 178 HG13 0.21 0.27 -0.24 -0.04 1.21 1.41 1fbnA1 ILE 178 HG23 0.17 -0.04 -0.28 -0.04 0.93 0.74 1fbnA1 ILE 178 HD13 -0.01 -0.02 -0.10 -0.04 0.88 0.72 1fbnA1 LYS 179 H -0.06 0.21 0.09 -0.55 8.42 8.11 1fbnA1 LYS 179 HA -0.67 0.26 0.81 -0.75 4.32 3.97 1fbnA1 LYS 179 HB2 -0.39 0.05 0.02 -0.04 1.87 1.51 1fbnA1 LYS 179 HB3 -0.12 -0.06 0.18 -0.04 1.79 1.75 1fbnA1 LYS 179 HG2 -0.13 -0.25 -0.17 -0.04 1.46 0.88 1fbnA1 LYS 179 HG3 -0.32 0.16 -0.00 -0.04 1.46 1.26 1fbnA1 LYS 179 HD2 0.15 0.04 -0.02 -0.04 1.69 1.82 1fbnA1 LYS 179 HD3 0.01 -0.03 -0.02 -0.04 1.68 1.60 1fbnA1 LYS 179 HE2 0.02 -0.05 -0.13 -0.04 2.99 2.78 1fbnA1 LYS 179 HE3 0.12 0.07 -0.04 -0.04 2.99 3.10 1fbnA1 ALA 180 H -0.05 0.64 0.25 -0.55 8.40 8.69 1fbnA1 ALA 180 HA -0.29 0.03 0.33 -0.75 4.34 3.65 1fbnA1 ALA 180 HB3 -0.66 0.01 0.13 -0.04 1.41 0.85 1fbnA1 ARG 181 H -0.10 0.17 -0.11 -0.55 8.46 7.87 1fbnA1 ARG 181 HA -0.07 0.37 0.42 -0.75 4.34 4.30 1fbnA1 ARG 181 HB2 -0.02 -0.00 0.01 -0.04 1.90 1.84 1fbnA1 ARG 181 HB3 -0.02 0.02 0.05 -0.04 1.80 1.80 1fbnA1 ARG 181 HG2 -0.05 -0.09 0.05 -0.04 1.67 1.54 1fbnA1 ARG 181 HG3 -0.00 0.02 0.03 -0.04 1.67 1.67 1fbnA1 ARG 181 HD2 -0.02 -0.00 0.02 -0.04 3.22 3.17 1fbnA1 ARG 181 HD3 -0.02 -0.01 0.06 -0.04 3.22 3.21 1fbnA1 SER 182 H -0.07 0.37 -0.52 -0.55 8.46 7.69 1fbnA1 SER 182 HA -0.02 0.12 0.47 -0.75 4.49 4.31 1fbnA1 SER 182 HB2 -0.01 0.07 -0.24 -0.04 3.95 3.72 1fbnA1 SER 182 HB3 -0.02 -0.06 -0.01 -0.04 3.93 3.80 1fbnA1 ILE 183 H -0.07 0.37 -0.30 -0.55 8.25 7.70 1fbnA1 ILE 183 HA -0.04 0.07 0.78 -0.75 4.18 4.24 1fbnA1 ILE 183 HB -0.09 0.14 0.15 -0.04 1.89 2.05 1fbnA1 ILE 183 HG12 -0.03 0.03 0.03 -0.04 1.49 1.47 1fbnA1 ILE 183 HG13 -0.04 -0.05 -0.28 -0.04 1.21 0.79 1fbnA1 ILE 183 HG23 -0.05 -0.02 -0.05 -0.04 0.93 0.77 1fbnA1 ILE 183 HD13 -0.04 -0.02 -0.06 -0.04 0.88 0.72 1fbnA1 ASP 184 H -0.07 0.44 0.10 -0.55 8.40 8.32 1fbnA1 ASP 184 HA -0.04 0.10 0.70 -0.75 4.63 4.64 1fbnA1 ASP 184 HB2 -0.06 0.08 -0.29 -0.04 2.71 2.41 1fbnA1 ASP 184 HB3 -0.07 0.01 -0.02 -0.04 2.70 2.57 1fbnA1 VAL 185 H -0.03 0.14 0.13 -0.55 8.24 7.93 1fbnA1 VAL 185 HA -0.03 0.23 0.87 -0.75 4.13 4.45 1fbnA1 VAL 185 HB -0.02 0.02 0.16 -0.04 2.12 2.24 1fbnA1 VAL 185 HG13 -0.02 0.02 -0.03 -0.04 0.97 0.89 1fbnA1 VAL 185 HG23 -0.02 -0.01 -0.03 -0.04 0.95 0.85 1fbnA1 THR 186 H -0.03 -0.11 -0.07 -0.55 8.28 7.52 1fbnA1 THR 186 HA -0.02 0.28 0.99 -0.75 4.39 4.89 1fbnA1 THR 186 HB -0.02 -0.07 0.07 -0.04 4.32 4.26 1fbnA1 THR 186 HG23 -0.01 0.01 -0.07 -0.04 1.22 1.10 1fbnA1 LYS 187 H -0.04 -0.07 0.01 -0.55 8.42 7.77 1fbnA1 LYS 187 HA -0.03 0.07 0.34 -0.75 4.32 3.94 1fbnA1 LYS 187 HB2 -0.06 0.00 -0.06 -0.04 1.87 1.72 1fbnA1 LYS 187 HB3 -0.04 -0.01 0.02 -0.04 1.79 1.72 1fbnA1 LYS 187 HG2 -0.02 0.03 0.02 -0.04 1.46 1.45 1fbnA1 LYS 187 HG3 -0.03 -0.07 0.05 -0.04 1.46 1.37 1fbnA1 LYS 187 HD2 -0.04 0.01 -0.04 -0.04 1.69 1.58 1fbnA1 LYS 187 HD3 -0.03 0.01 -0.05 -0.04 1.68 1.56 1fbnA1 LYS 187 HE2 -0.02 0.01 -0.01 -0.04 2.99 2.93 1fbnA1 LYS 187 HE3 -0.02 -0.01 -0.00 -0.04 2.99 2.92 1fbnA1 ASP 188 H -0.03 0.08 0.14 -0.55 8.40 8.05 1fbnA1 ASP 188 HA -0.03 0.25 0.55 -0.75 4.63 4.66 1fbnA1 ASP 188 HB2 -0.01 0.09 0.17 -0.04 2.71 2.92 1fbnA1 ASP 188 HB3 -0.01 -0.20 0.14 -0.04 2.70 2.59 1fbnA1 PRO 189 HA -0.31 0.08 0.40 -0.51 4.44 4.10 1fbnA1 PRO 189 HB2 0.04 0.01 0.08 -0.04 2.28 2.37 1fbnA1 PRO 189 HB3 -0.12 0.03 0.11 -0.04 2.02 1.99 1fbnA1 PRO 189 HG2 -0.01 0.07 0.10 -0.04 2.03 2.15 1fbnA1 PRO 189 HG3 -0.08 0.11 0.07 -0.04 2.03 2.09 1fbnA1 PRO 189 HD2 -0.01 0.07 0.23 -0.04 3.68 3.93 1fbnA1 PRO 189 HD3 -0.04 0.33 0.26 -0.04 3.65 4.16 1fbnA1 LYS 190 H 0.03 0.15 -0.23 -0.55 8.42 7.81 1fbnA1 LYS 190 HA 0.22 0.10 0.35 -0.75 4.32 4.24 1fbnA1 LYS 190 HB2 0.07 0.02 0.08 -0.04 1.87 2.00 1fbnA1 LYS 190 HB3 0.05 -0.00 0.01 -0.04 1.79 1.80 1fbnA1 LYS 190 HG2 0.07 0.02 -0.06 -0.04 1.46 1.45 1fbnA1 LYS 190 HG3 0.10 0.02 0.05 -0.04 1.46 1.59 1fbnA1 LYS 190 HD2 0.04 0.04 -0.00 -0.04 1.69 1.73 1fbnA1 LYS 190 HD3 0.05 -0.00 0.01 -0.04 1.68 1.70 1fbnA1 LYS 190 HE2 0.03 0.03 -0.00 -0.04 2.99 3.01 1fbnA1 LYS 190 HE3 0.03 -0.05 -0.01 -0.04 2.99 2.93 1fbnA1 GLU 191 H -0.00 0.17 -0.29 -0.55 8.60 7.93 1fbnA1 GLU 191 HA 0.03 0.11 0.51 -0.75 4.29 4.18 1fbnA1 GLU 191 HB2 -0.02 0.07 0.12 -0.04 2.09 2.21 1fbnA1 GLU 191 HB3 -0.01 0.02 0.03 -0.04 1.99 2.00 1fbnA1 GLU 191 HG2 0.01 -0.07 0.04 -0.04 2.34 2.27 1fbnA1 GLU 191 HG3 -0.00 0.02 0.04 -0.04 2.34 2.36 1fbnA1 ILE 192 H -0.11 0.44 -0.15 -0.55 8.25 7.89 1fbnA1 ILE 192 HA -0.08 0.04 0.39 -0.75 4.18 3.78 1fbnA1 ILE 192 HB -0.43 0.06 0.13 -0.04 1.89 1.62 1fbnA1 ILE 192 HG12 -0.11 -0.05 -0.09 -0.04 1.49 1.21 1fbnA1 ILE 192 HG13 -0.12 0.08 -0.23 -0.04 1.21 0.90 1fbnA1 ILE 192 HG23 -0.22 0.02 -0.08 -0.04 0.93 0.61 1fbnA1 ILE 192 HD13 -0.16 0.01 -0.23 -0.04 0.88 0.46 1fbnA1 PHE 193 H -0.13 0.64 -0.09 -0.55 8.34 8.21 1fbnA1 PHE 193 HA 0.11 0.03 0.36 -0.75 4.62 4.37 1fbnA1 PHE 193 HB2 0.10 0.08 0.09 -0.04 3.15 3.38 1fbnA1 PHE 193 HB3 0.29 0.01 -0.03 -0.04 3.06 3.29 1fbnA1 PHE 193 HD2 0.15 -0.02 -0.12 -0.04 7.28 7.26 1fbnA1 PHE 193 HE2 0.03 0.01 -0.14 -0.04 7.38 7.24 1fbnA1 PHE 193 HZ -0.02 0.13 -0.45 -0.04 7.32 6.93 1fbnA1 LYS 194 H 0.15 0.32 -0.34 -0.55 8.42 8.00 1fbnA1 LYS 194 HA 0.12 0.04 0.40 -0.75 4.32 4.13 1fbnA1 LYS 194 HB2 0.09 0.07 0.15 -0.04 1.87 2.14 1fbnA1 LYS 194 HB3 0.05 0.11 0.19 -0.04 1.79 2.10 1fbnA1 LYS 194 HG2 0.04 -0.01 -0.19 -0.04 1.46 1.26 1fbnA1 LYS 194 HG3 0.05 -0.01 0.03 -0.04 1.46 1.50 1fbnA1 LYS 194 HD2 0.04 -0.00 0.00 -0.04 1.69 1.69 1fbnA1 LYS 194 HD3 0.03 -0.02 0.01 -0.04 1.68 1.66 1fbnA1 LYS 194 HE2 0.03 0.01 -0.01 -0.04 2.99 2.98 1fbnA1 LYS 194 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.95 1fbnA1 GLU 195 H 0.03 0.50 -0.15 -0.55 8.60 8.43 1fbnA1 GLU 195 HA 0.00 0.02 0.43 -0.75 4.29 3.99 1fbnA1 GLU 195 HB2 -0.02 0.10 0.16 -0.04 2.09 2.29 1fbnA1 GLU 195 HB3 -0.01 -0.04 0.04 -0.04 1.99 1.93 1fbnA1 GLU 195 HG2 -0.00 -0.04 0.04 -0.04 2.34 2.30 1fbnA1 GLU 195 HG3 0.00 0.16 0.11 -0.04 2.34 2.57 1fbnA1 GLN 196 H 0.00 0.52 -0.18 -0.55 8.47 8.26 1fbnA1 GLN 196 HA -0.07 -0.01 0.47 -0.75 4.36 4.00 1fbnA1 GLN 196 HB2 -0.01 0.11 0.14 -0.04 2.15 2.34 1fbnA1 GLN 196 HB3 -0.17 -0.03 -0.03 -0.04 2.02 1.76 1fbnA1 GLN 196 HG2 -0.03 0.20 0.03 -0.04 2.40 2.56 1fbnA1 GLN 196 HG3 0.02 -0.05 -0.07 -0.04 2.39 2.25 1fbnA1 GLN 196 HE21 -0.03 0.01 0.01 -0.04 6.97 6.91 1fbnA1 GLN 196 HE22 -0.04 0.02 -0.05 -0.04 7.69 7.58 1fbnA1 LYS 197 H -0.10 0.61 -0.13 -0.55 8.42 8.25 1fbnA1 LYS 197 HA -0.38 0.02 0.39 -0.75 4.32 3.60 1fbnA1 LYS 197 HB2 -0.01 0.05 0.13 -0.04 1.87 2.00 1fbnA1 LYS 197 HB3 0.02 0.16 0.18 -0.04 1.79 2.11 1fbnA1 LYS 197 HG2 0.02 -0.02 -0.12 -0.04 1.46 1.30 1fbnA1 LYS 197 HG3 0.03 -0.02 0.04 -0.04 1.46 1.46 1fbnA1 LYS 197 HD2 0.23 -0.01 -0.02 -0.04 1.69 1.85 1fbnA1 LYS 197 HD3 0.10 -0.00 -0.00 -0.04 1.68 1.74 1fbnA1 LYS 197 HE2 0.07 -0.01 -0.02 -0.04 2.99 2.99 1fbnA1 LYS 197 HE3 0.11 0.00 -0.01 -0.04 2.99 3.06 1fbnA1 GLU 198 H -0.03 0.43 -0.24 -0.55 8.60 8.22 1fbnA1 GLU 198 HA 0.00 0.02 0.40 -0.75 4.29 3.96 1fbnA1 GLU 198 HB2 -0.00 0.14 0.16 -0.04 2.09 2.34 1fbnA1 GLU 198 HB3 0.00 -0.04 0.03 -0.04 1.99 1.94 1fbnA1 GLU 198 HG2 0.01 -0.04 0.03 -0.04 2.34 2.30 1fbnA1 GLU 198 HG3 0.01 0.26 0.11 -0.04 2.34 2.68 1fbnA1 ILE 199 H -0.03 0.47 -0.15 -0.55 8.25 7.99 1fbnA1 ILE 199 HA 0.01 0.02 0.42 -0.75 4.18 3.88 1fbnA1 ILE 199 HB -0.03 0.11 0.19 -0.04 1.89 2.12 1fbnA1 ILE 199 HG12 -0.00 -0.04 0.04 -0.04 1.49 1.45 1fbnA1 ILE 199 HG13 -0.01 0.25 0.11 -0.04 1.21 1.52 1fbnA1 ILE 199 HG23 0.02 -0.03 -0.16 -0.04 0.93 0.72 1fbnA1 ILE 199 HD13 -0.02 -0.04 -0.01 -0.04 0.88 0.77 1fbnA1 LEU 200 H -0.05 0.58 -0.14 -0.55 8.37 8.22 1fbnA1 LEU 200 HA 0.15 0.01 0.37 -0.75 4.35 4.13 1fbnA1 LEU 200 HB2 -0.10 0.13 0.11 -0.04 1.64 1.74 1fbnA1 LEU 200 HB3 -0.01 -0.04 -0.08 -0.04 1.64 1.47 1fbnA1 LEU 200 HG -0.16 0.09 0.01 -0.04 1.64 1.54 1fbnA1 LEU 200 HD13 -0.40 -0.01 -0.12 -0.04 0.93 0.36 1fbnA1 LEU 200 HD23 -0.09 -0.02 -0.06 -0.04 0.89 0.67 1fbnA1 GLU 201 H 0.03 0.55 -0.10 -0.55 8.60 8.54 1fbnA1 GLU 201 HA 0.11 0.34 0.59 -0.75 4.29 4.59 1fbnA1 GLU 201 HB2 0.03 0.02 0.19 -0.04 2.09 2.29 1fbnA1 GLU 201 HB3 0.03 -0.04 0.10 -0.04 1.99 2.04 1fbnA1 GLU 201 HG2 0.07 -0.00 0.09 -0.04 2.34 2.46 1fbnA1 GLU 201 HG3 0.03 0.21 0.11 -0.04 2.34 2.65 1fbnA1 ALA 202 H 0.04 0.60 -0.11 -0.55 8.40 8.38 1fbnA1 ALA 202 HA 0.00 0.01 0.43 -0.75 4.34 4.03 1fbnA1 ALA 202 HB3 0.02 -0.01 0.12 -0.04 1.41 1.50 1fbnA1 GLY 203 H 0.11 0.27 -0.49 -0.55 8.43 7.77 1fbnA1 GLY 203 HA2 0.09 -0.01 0.45 -0.51 4.01 4.04 1fbnA1 GLY 203 HA3 0.19 -0.04 0.30 -0.51 4.01 3.96 1fbnA1 GLY 204 H 0.04 0.28 -0.26 -0.55 8.43 7.95 1fbnA1 GLY 204 HA2 -0.31 0.00 0.31 -0.51 4.01 3.50 1fbnA1 GLY 204 HA3 -0.65 0.29 1.05 -0.51 4.01 4.19 1fbnA1 PHE 205 H 0.23 0.38 0.21 -0.55 8.34 8.61 1fbnA1 PHE 205 HA 0.11 0.29 0.92 -0.75 4.62 5.19 1fbnA1 PHE 205 HB2 0.10 0.04 -0.22 -0.04 3.15 3.03 1fbnA1 PHE 205 HB3 0.10 -0.07 -0.28 -0.04 3.06 2.76 1fbnA1 PHE 205 HD2 0.20 0.01 -0.40 -0.04 7.28 7.06 1fbnA1 PHE 205 HE2 0.08 -0.02 -0.26 -0.04 7.38 7.14 1fbnA1 PHE 205 HZ -0.14 0.01 -0.18 -0.04 7.32 6.97 1fbnA1 LYS 206 H 0.20 0.51 0.24 -0.55 8.42 8.81 1fbnA1 LYS 206 HA 0.07 0.13 0.83 -0.75 4.32 4.60 1fbnA1 LYS 206 HB2 0.01 0.05 0.05 -0.04 1.87 1.93 1fbnA1 LYS 206 HB3 0.04 -0.05 0.23 -0.04 1.79 1.98 1fbnA1 LYS 206 HG2 0.05 0.03 -0.19 -0.04 1.46 1.32 1fbnA1 LYS 206 HG3 0.03 0.00 0.04 -0.04 1.46 1.49 1fbnA1 LYS 206 HD2 -0.00 0.00 -0.00 -0.04 1.69 1.65 1fbnA1 LYS 206 HD3 0.01 -0.01 -0.00 -0.04 1.68 1.64 1fbnA1 LYS 206 HE2 0.02 -0.02 -0.01 -0.04 2.99 2.93 1fbnA1 LYS 206 HE3 0.03 0.02 -0.04 -0.04 2.99 2.96 1fbnA1 ILE 207 H 0.09 0.16 0.06 -0.55 8.25 8.02 1fbnA1 ILE 207 HA 0.13 0.14 0.73 -0.75 4.18 4.42 1fbnA1 ILE 207 HB 0.10 -0.03 0.15 -0.04 1.89 2.07 1fbnA1 ILE 207 HG12 0.08 0.01 -0.01 -0.04 1.49 1.53 1fbnA1 ILE 207 HG13 0.06 -0.03 0.02 -0.04 1.21 1.23 1fbnA1 ILE 207 HG23 0.20 -0.00 -0.07 -0.04 0.93 1.02 1fbnA1 ILE 207 HD13 0.03 -0.01 -0.18 -0.04 0.88 0.69 1fbnA1 VAL 208 H 0.13 0.57 0.49 -0.55 8.24 8.89 1fbnA1 VAL 208 HA 0.09 0.19 0.97 -0.75 4.13 4.62 1fbnA1 VAL 208 HB 0.13 -0.04 0.09 -0.04 2.12 2.26 1fbnA1 VAL 208 HG13 0.12 0.04 -0.09 -0.04 0.97 0.99 1fbnA1 VAL 208 HG23 0.25 -0.00 -0.17 -0.04 0.95 0.99 1fbnA1 ASP 209 H 0.09 0.42 0.29 -0.55 8.40 8.65 1fbnA1 ASP 209 HA 0.02 0.12 0.55 -0.75 4.63 4.56 1fbnA1 ASP 209 HB2 0.04 0.03 -0.22 -0.04 2.71 2.53 1fbnA1 ASP 209 HB3 0.01 0.04 -0.02 -0.04 2.70 2.68 1fbnA1 GLU 210 H -0.06 0.29 0.08 -0.55 8.60 8.36 1fbnA1 GLU 210 HA -0.33 0.14 0.68 -0.75 4.29 4.03 1fbnA1 GLU 210 HB2 -0.07 0.07 -0.20 -0.04 2.09 1.84 1fbnA1 GLU 210 HB3 -0.12 -0.01 0.06 -0.04 1.99 1.89 1fbnA1 GLU 210 HG2 -0.44 -0.05 -0.19 -0.04 2.34 1.62 1fbnA1 GLU 210 HG3 -1.06 0.07 0.02 -0.04 2.34 1.33 1fbnA1 VAL 211 H -0.29 0.26 0.13 -0.55 8.24 7.79 1fbnA1 VAL 211 HA -0.13 0.23 1.04 -0.75 4.13 4.52 1fbnA1 VAL 211 HB -0.12 -0.05 0.03 -0.04 2.12 1.94 1fbnA1 VAL 211 HG13 -0.06 0.09 -0.29 -0.04 0.97 0.66 1fbnA1 VAL 211 HG23 -0.07 0.01 -0.28 -0.04 0.95 0.56 1fbnA1 ASP 212 H -0.12 0.24 0.14 -0.55 8.40 8.11 1fbnA1 ASP 212 HA -0.17 0.16 0.77 -0.75 4.63 4.63 1fbnA1 ASP 212 HB2 -0.12 0.01 0.14 -0.04 2.71 2.69 1fbnA1 ASP 212 HB3 -0.06 0.06 0.26 -0.04 2.70 2.91 1fbnA1 ILE 213 H -0.04 0.43 0.22 -0.55 8.25 8.31 1fbnA1 ILE 213 HA 0.07 0.21 0.59 -0.75 4.18 4.30 1fbnA1 ILE 213 HB 0.09 -0.08 0.06 -0.04 1.89 1.93 1fbnA1 ILE 213 HG12 0.03 0.12 -0.11 -0.04 1.49 1.49 1fbnA1 ILE 213 HG13 0.05 0.05 -0.12 -0.04 1.21 1.16 1fbnA1 ILE 213 HG23 -0.04 0.07 -0.22 -0.04 0.93 0.70 1fbnA1 ILE 213 HD13 0.01 -0.01 -0.10 -0.04 0.88 0.74 1fbnA1 GLU 214 H -0.00 0.03 -0.77 -0.55 8.60 7.31 1fbnA1 GLU 214 HA 0.01 0.10 0.31 -0.75 4.29 3.96 1fbnA1 GLU 214 HB2 -0.01 -0.08 0.08 -0.04 2.09 2.04 1fbnA1 GLU 214 HB3 -0.03 0.09 0.03 -0.04 1.99 2.05 1fbnA1 GLU 214 HG2 -0.04 0.00 -0.37 -0.04 2.34 1.89 1fbnA1 GLU 214 HG3 -0.02 -0.06 -0.03 -0.04 2.34 2.19 1fbnA1 PRO 215 HA -0.20 0.06 0.49 -0.51 4.44 4.29 1fbnA1 PRO 215 HB2 -1.22 0.00 0.07 -0.04 2.28 1.09 1fbnA1 PRO 215 HB3 -0.42 0.02 0.07 -0.04 2.02 1.65 1fbnA1 PRO 215 HG2 -0.30 0.07 0.03 -0.04 2.03 1.79 1fbnA1 PRO 215 HG3 -0.19 0.01 0.03 -0.04 2.03 1.85 1fbnA1 PRO 215 HD2 -0.13 0.12 -0.14 -0.04 3.68 3.49 1fbnA1 PRO 215 HD3 -0.08 0.07 -0.01 -0.04 3.65 3.60 1fbnA1 PHE 216 H -0.47 0.20 -0.02 -0.55 8.34 7.49 1fbnA1 PHE 216 HA -0.04 0.01 0.30 -0.75 4.62 4.14 1fbnA1 PHE 216 HB2 -0.07 0.05 0.04 -0.04 3.15 3.13 1fbnA1 PHE 216 HB3 -0.06 0.07 -0.00 -0.04 3.06 3.03 1fbnA1 PHE 216 HD2 -0.05 0.04 -0.08 -0.04 7.28 7.15 1fbnA1 PHE 216 HE2 -0.04 0.02 -0.04 -0.04 7.38 7.29 1fbnA1 PHE 216 HZ -0.04 0.03 -0.02 -0.04 7.32 7.25 1fbnA1 GLU 217 H 0.03 0.45 -0.36 -0.55 8.60 8.18 1fbnA1 GLU 217 HA -0.08 0.10 0.64 -0.75 4.29 4.20 1fbnA1 GLU 217 HB2 -0.12 -0.06 -0.11 -0.04 2.09 1.76 1fbnA1 GLU 217 HB3 -0.77 -0.02 -0.16 -0.04 1.99 1.00 1fbnA1 GLU 217 HG2 -0.05 0.01 -0.55 -0.04 2.34 1.71 1fbnA1 GLU 217 HG3 -0.26 -0.10 -0.16 -0.04 2.34 1.78 1fbnA1 LYS 218 H 0.04 0.14 0.04 -0.55 8.42 8.08 1fbnA1 LYS 218 HA 0.07 0.13 0.72 -0.75 4.32 4.49 1fbnA1 LYS 218 HB2 0.07 -0.02 0.12 -0.04 1.87 2.00 1fbnA1 LYS 218 HB3 0.06 -0.04 0.02 -0.04 1.79 1.80 1fbnA1 LYS 218 HG2 0.01 0.04 0.01 -0.04 1.46 1.49 1fbnA1 LYS 218 HG3 0.01 0.08 -0.06 -0.04 1.46 1.45 1fbnA1 LYS 218 HD2 0.02 -0.02 0.02 -0.04 1.69 1.66 1fbnA1 LYS 218 HD3 0.02 -0.04 0.01 -0.04 1.68 1.62 1fbnA1 LYS 218 HE2 -0.02 0.00 0.00 -0.04 2.99 2.94 1fbnA1 LYS 218 HE3 -0.02 0.09 0.00 -0.04 2.99 3.03 1fbnA1 ASP 219 H 0.13 0.17 0.20 -0.55 8.40 8.34 1fbnA1 ASP 219 HA 0.25 0.02 0.34 -0.75 4.63 4.49 1fbnA1 ASP 219 HB2 0.10 0.17 -0.04 -0.04 2.71 2.90 1fbnA1 ASP 219 HB3 0.07 -0.13 0.26 -0.04 2.70 2.87 1fbnA1 HIS 220 H 0.23 0.24 -0.10 -0.55 8.41 8.24 1fbnA1 HIS 220 HA 0.21 0.37 0.93 -0.75 4.63 5.38 1fbnA1 HIS 220 HB2 0.05 0.05 -0.21 -0.04 3.26 3.11 1fbnA1 HIS 220 HB3 0.02 0.00 -0.18 -0.04 3.20 3.01 1fbnA1 HIS 220 HD2 0.05 -0.00 -0.26 -0.04 6.97 6.71 1fbnA1 HIS 220 HE1 0.05 0.00 -0.07 -0.04 7.75 7.69 1fbnA1 VAL 221 H -0.03 0.55 0.22 -0.55 8.24 8.43 1fbnA1 VAL 221 HA -0.30 0.31 0.87 -0.75 4.13 4.26 1fbnA1 VAL 221 HB -1.05 -0.01 0.03 -0.04 2.12 1.05 1fbnA1 VAL 221 HG13 -1.03 0.04 -0.10 -0.04 0.97 -0.16 1fbnA1 VAL 221 HG23 -0.99 -0.04 -0.25 -0.04 0.95 -0.37 1fbnA1 PHE 223 HA -0.07 -0.09 0.40 -0.75 4.62 4.11 1fbnA1 PHE 223 HB2 -0.10 0.07 0.15 -0.04 3.15 3.23 1fbnA1 PHE 223 HB3 -0.09 -0.04 -0.03 -0.04 3.06 2.87 1fbnA1 PHE 223 HD2 -0.05 0.11 -0.04 -0.04 7.28 7.26 1fbnA1 PHE 223 HE2 0.02 -0.04 -0.04 -0.04 7.38 7.28 1fbnA1 PHE 223 HZ 0.03 -0.05 -0.04 -0.04 7.32 7.22 1fbnA1 VAL 224 H 0.11 0.44 0.32 -0.55 8.24 8.56 1fbnA1 VAL 224 HA 0.06 0.48 1.00 -0.75 4.13 4.91 1fbnA1 VAL 224 HB 0.07 -0.20 0.11 -0.04 2.12 2.07 1fbnA1 VAL 224 HG13 0.16 0.00 -0.11 -0.04 0.97 0.99 1fbnA1 VAL 224 HG23 0.00 0.03 -0.19 -0.04 0.95 0.75 1fbnA1 GLY 225 H 0.10 0.60 0.28 -0.55 8.43 8.86 1fbnA1 GLY 225 HA2 0.17 0.12 0.97 -0.51 4.01 4.76 1fbnA1 GLY 225 HA3 0.15 -0.03 0.19 -0.51 4.01 3.81 1fbnA1 ILE 226 H 0.14 0.51 0.33 -0.55 8.25 8.68 1fbnA1 ILE 226 HA -0.29 0.32 0.90 -0.75 4.18 4.36 1fbnA1 ILE 226 HB -0.05 -0.09 0.15 -0.04 1.89 1.86 1fbnA1 ILE 226 HG12 -0.94 0.06 -0.06 -0.04 1.49 0.51 1fbnA1 ILE 226 HG13 0.01 -0.06 0.03 -0.04 1.21 1.14 1fbnA1 ILE 226 HG23 -0.23 0.07 -0.12 -0.04 0.93 0.61 1fbnA1 ILE 226 HD13 0.01 0.00 0.00 -0.04 0.88 0.85 1fbnA1 TRP 227 H 0.17 0.75 0.15 -0.55 7.97 8.49 1fbnA1 TRP 227 HA -0.45 0.10 0.57 -0.75 4.62 4.08 1fbnA1 TRP 227 HB2 -0.16 -0.06 -0.12 -0.04 3.23 2.85 1fbnA1 TRP 227 HB3 -0.10 0.06 0.08 -0.04 3.23 3.23 1fbnA1 TRP 227 HD1 -0.08 0.09 -0.50 -0.04 7.22 6.69 1fbnA1 TRP 227 HE1 -0.11 0.05 -0.19 -0.04 10.20 9.90 1fbnA1 TRP 227 HE3 -1.88 -0.06 -0.30 -0.04 7.59 5.31 1fbnA1 TRP 227 HZ2 -0.15 -0.05 -0.23 -0.04 7.44 6.97 1fbnA1 TRP 227 HZ3 -0.52 -0.05 -0.33 -0.04 7.13 6.19 1fbnA1 TRP 227 HH2 -0.15 0.07 -0.03 -0.04 7.19 7.04 1fbnA1 GLU 228 H -0.55 0.68 0.42 -0.55 8.60 8.60 1fbnA1 GLU 228 HA -0.29 0.01 0.61 -0.75 4.29 3.87 1fbnA1 GLU 228 HB2 -0.42 0.07 0.11 -0.04 2.09 1.81 1fbnA1 GLU 228 HB3 -0.25 -0.08 0.03 -0.04 1.99 1.65 1fbnA1 GLU 228 HG2 -0.18 0.17 0.08 -0.04 2.34 2.37 1fbnA1 GLU 228 HG3 -0.15 -0.04 -0.08 -0.04 2.34 2.03 1fbnA1 GLY 229 H -1.44 0.37 0.25 -0.55 8.43 7.07 1fbnA1 GLY 229 HA2 -1.10 0.08 0.21 -0.51 4.01 2.69 1fbnA1 GLY 229 HA3 -0.53 0.11 0.65 -0.51 4.01 3.72 1fbnA1 LYS 230 H -0.25 0.12 0.05 -0.55 8.42 7.79 1fbnA1 LYS 230 HA -0.15 0.23 0.28 -0.75 4.32 3.93 1fbnA1 LYS 230 HB2 -0.11 -0.03 0.10 -0.04 1.87 1.80 1fbnA1 LYS 230 HB3 -0.07 0.00 0.07 -0.04 1.79 1.75 1fbnA1 LYS 230 HG2 -0.04 -0.03 0.03 -0.04 1.46 1.38 1fbnA1 LYS 230 HG3 0.01 0.05 0.02 -0.04 1.46 1.51 1fbnA1 LYS 230 HD2 0.03 -0.05 -0.04 -0.04 1.69 1.60 1fbnA1 LYS 230 HD3 -0.05 -0.02 0.05 -0.04 1.68 1.63 1fbnA1 LYS 230 HE2 0.06 -0.01 0.00 -0.04 2.99 3.00 1fbnA1 LYS 230 HE3 0.03 0.12 0.02 -0.04 2.99 3.12