============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 27 rings ring int. center anis. iso. HIS 17 0.900 7.059 -0.243 53.678 -99.200 -91.000 PHE 30 1.000 9.758 -13.663 61.837 -99.200 -91.000 TYR 33 0.840 12.834 -5.818 71.501 -99.200 -91.000 TRP 46 1.040 3.851 2.271 67.241 -99.200 -91.000 TRP6 46 1.020 3.746 0.020 67.971 -99.200 -91.000 PHE 125 1.000 21.965 -4.882 69.593 -99.200 -91.000 PHE 151 1.000 27.669 14.941 39.040 -99.200 -91.000 TYR 155 0.840 24.450 5.969 48.974 -99.200 -91.000 PHE 160 1.000 32.521 0.959 45.914 -99.200 -91.000 PHE 176 1.000 33.654 -16.716 66.703 -99.200 -91.000 HIS 179 0.900 24.896 -18.547 59.859 -99.200 -91.000 HIS 189 0.900 10.114 4.761 42.898 -99.200 -91.000 PHE 192 1.000 19.017 6.550 51.077 -99.200 -91.000 HIS 210 0.900 32.828 23.133 31.040 -99.200 -91.000 PHE 212 1.000 23.943 24.353 37.552 -99.200 -91.000 HIS 213 0.900 25.467 20.259 30.636 -99.200 -91.000 PHE 215 1.000 23.492 17.786 41.027 -99.200 -91.000 TYR 216 0.840 20.412 20.644 38.208 -99.200 -91.000 TYR 218 0.840 23.235 11.085 39.183 -99.200 -91.000 PHE 226 1.000 15.084 5.859 42.702 -99.200 -91.000 PHE 240 1.000 16.632 -6.333 54.426 -99.200 -91.000 TYR 253 0.840 20.834 -14.016 50.802 -99.200 -91.000 PHE 254 1.000 23.751 -8.701 44.162 -99.200 -91.000 PHE 259 1.000 21.394 -0.586 38.701 -99.200 -91.000 TYR 275 0.840 31.883 1.094 36.853 -99.200 -91.000 HIS 280 0.900 31.867 9.734 30.324 -99.200 -91.000 PHE 284 1.000 28.154 12.187 33.740 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fdvA1 ALA 1 HA -0.01 -0.07 0.05 -0.75 4.34 3.56 1fdvA1 ALA 1 HB3 -0.02 0.02 -0.26 -0.04 1.41 1.12 1fdvA1 ARG 2 H -0.06 0.62 0.10 -0.55 8.46 8.57 1fdvA1 ARG 2 HA 0.01 0.23 0.97 -0.75 4.34 4.79 1fdvA1 ARG 2 HB2 -0.03 -0.01 -0.10 -0.04 1.90 1.72 1fdvA1 ARG 2 HB3 -0.04 -0.06 0.01 -0.04 1.80 1.68 1fdvA1 ARG 2 HG2 -0.01 -0.07 0.01 -0.04 1.67 1.56 1fdvA1 ARG 2 HG3 0.00 -0.07 0.08 -0.04 1.67 1.64 1fdvA1 ARG 2 HD2 0.01 0.58 0.65 -0.04 3.22 4.42 1fdvA1 ARG 2 HD3 0.00 -0.09 0.04 -0.04 3.22 3.14 1fdvA1 THR 3 H -0.09 0.61 0.31 -0.55 8.28 8.56 1fdvA1 THR 3 HA 0.04 0.11 0.65 -0.75 4.39 4.45 1fdvA1 THR 3 HB 0.19 -0.10 0.04 -0.04 4.32 4.40 1fdvA1 THR 3 HG23 0.16 -0.00 -0.18 -0.04 1.22 1.15 1fdvA1 VAL 4 H 0.09 0.16 0.14 -0.55 8.24 8.07 1fdvA1 VAL 4 HA 0.14 0.25 0.77 -0.75 4.13 4.53 1fdvA1 VAL 4 HB 0.10 -0.23 0.13 -0.04 2.12 2.08 1fdvA1 VAL 4 HG13 0.22 0.03 -0.11 -0.04 0.97 1.07 1fdvA1 VAL 4 HG23 0.11 0.06 -0.08 -0.04 0.95 1.00 1fdvA1 VAL 5 H 0.12 0.59 0.33 -0.55 8.24 8.73 1fdvA1 VAL 5 HA 0.03 0.43 0.93 -0.75 4.13 4.77 1fdvA1 VAL 5 HB -0.04 -0.09 -0.05 -0.04 2.12 1.90 1fdvA1 VAL 5 HG13 -0.06 -0.04 -0.14 -0.04 0.97 0.69 1fdvA1 VAL 5 HG23 0.03 0.03 -0.12 -0.04 0.95 0.85 1fdvA1 LEU 6 H -0.06 0.51 0.43 -0.55 8.37 8.70 1fdvA1 LEU 6 HA 0.03 0.22 1.03 -0.75 4.35 4.87 1fdvA1 LEU 6 HB2 -0.13 0.08 -0.03 -0.04 1.64 1.52 1fdvA1 LEU 6 HB3 -0.33 -0.07 0.16 -0.04 1.64 1.36 1fdvA1 LEU 6 HG -0.05 0.16 0.03 -0.04 1.64 1.74 1fdvA1 LEU 6 HD13 -0.13 -0.00 -0.13 -0.04 0.93 0.63 1fdvA1 LEU 6 HD23 -0.33 -0.05 -0.29 -0.04 0.89 0.18 1fdvA1 ILE 7 H -0.05 0.61 0.25 -0.55 8.25 8.51 1fdvA1 ILE 7 HA -0.11 0.32 1.29 -0.75 4.18 4.92 1fdvA1 ILE 7 HB -0.13 -0.07 -0.01 -0.04 1.89 1.64 1fdvA1 ILE 7 HG12 -0.15 0.01 -0.19 -0.04 1.49 1.11 1fdvA1 ILE 7 HG13 -0.11 -0.08 -0.48 -0.04 1.21 0.49 1fdvA1 ILE 7 HG23 -0.16 0.06 -0.02 -0.04 0.93 0.78 1fdvA1 ILE 7 HD13 -0.19 0.00 -0.21 -0.04 0.88 0.43 1fdvA1 THR 8 H -0.08 0.47 0.31 -0.55 8.28 8.42 1fdvA1 THR 8 HA -0.03 0.14 0.75 -0.75 4.39 4.50 1fdvA1 THR 8 HB -0.01 -0.08 0.11 -0.04 4.32 4.30 1fdvA1 THR 8 HG23 -0.02 0.05 -0.04 -0.04 1.22 1.16 1fdvA1 GLY 9 H -0.02 0.16 0.16 -0.55 8.43 8.18 1fdvA1 GLY 9 HA2 -0.01 -0.11 0.44 -0.51 4.01 3.83 1fdvA1 GLY 9 HA3 -0.01 0.05 0.45 -0.51 4.01 4.00 1fdvA1 CYS 10 H -0.04 0.26 0.22 -0.55 8.50 8.38 1fdvA1 CYS 10 HA -0.08 0.18 1.12 -0.75 4.58 5.05 1fdvA1 CYS 10 HB2 -0.10 0.03 -0.16 -0.04 2.97 2.70 1fdvA1 CYS 10 HB3 -0.15 0.02 -0.09 -0.04 2.97 2.70 1fdvA1 SER 11 H -0.03 0.08 0.01 -0.55 8.46 7.98 1fdvA1 SER 11 HA -0.06 0.15 0.64 -0.75 4.49 4.47 1fdvA1 SER 11 HB2 -0.01 0.05 -0.01 -0.04 3.95 3.94 1fdvA1 SER 11 HB3 -0.01 0.14 0.07 -0.04 3.93 4.09 1fdvA1 SER 12 H -0.05 0.13 -0.27 -0.55 8.46 7.72 1fdvA1 SER 12 HA -0.05 0.12 0.43 -0.75 4.49 4.24 1fdvA1 SER 12 HB2 0.03 0.04 0.03 -0.04 3.95 4.01 1fdvA1 SER 12 HB3 0.00 0.15 -0.22 -0.04 3.93 3.82 1fdvA1 GLY 13 H 0.06 0.18 0.12 -0.55 8.43 8.24 1fdvA1 GLY 13 HA2 0.15 0.08 0.33 -0.51 4.01 4.07 1fdvA1 GLY 13 HA3 0.06 0.05 0.39 -0.51 4.01 4.00 1fdvA1 ILE 14 H 0.02 0.13 0.15 -0.55 8.25 8.00 1fdvA1 ILE 14 HA 0.01 0.03 0.33 -0.75 4.18 3.79 1fdvA1 ILE 14 HB -0.08 0.05 0.10 -0.04 1.89 1.91 1fdvA1 ILE 14 HG12 -0.04 -0.03 0.10 -0.04 1.49 1.47 1fdvA1 ILE 14 HG13 0.01 0.11 0.02 -0.04 1.21 1.32 1fdvA1 ILE 14 HG23 -0.16 0.03 -0.11 -0.04 0.93 0.65 1fdvA1 ILE 14 HD13 0.02 -0.03 0.01 -0.04 0.88 0.84 1fdvA1 GLY 15 H -0.07 0.15 -0.06 -0.55 8.43 7.90 1fdvA1 GLY 15 HA2 -0.18 0.04 0.29 -0.51 4.01 3.65 1fdvA1 GLY 15 HA3 -0.11 0.39 0.29 -0.51 4.01 4.07 1fdvA1 LEU 16 H -0.11 0.16 -0.33 -0.55 8.37 7.54 1fdvA1 LEU 16 HA -0.21 0.07 0.27 -0.75 4.35 3.73 1fdvA1 LEU 16 HB2 -0.16 -0.12 -0.28 -0.04 1.64 1.04 1fdvA1 LEU 16 HB3 -0.33 -0.02 -0.13 -0.04 1.64 1.12 1fdvA1 LEU 16 HG -0.25 0.01 -0.10 -0.04 1.64 1.26 1fdvA1 LEU 16 HD13 -0.16 -0.00 -0.37 -0.04 0.93 0.36 1fdvA1 LEU 16 HD23 -0.54 0.01 -0.28 -0.04 0.89 0.04 1fdvA1 HIS 17 H -0.27 0.39 -0.20 -0.55 8.41 7.79 1fdvA1 HIS 17 HA -0.09 0.00 0.26 -0.75 4.63 4.05 1fdvA1 HIS 17 HB2 -0.08 0.01 -0.08 -0.04 3.26 3.08 1fdvA1 HIS 17 HB3 -0.06 -0.00 -0.22 -0.04 3.20 2.87 1fdvA1 HIS 17 HD2 -0.04 0.08 -0.09 -0.04 6.97 6.88 1fdvA1 HIS 17 HE1 -0.01 -0.02 -0.00 -0.04 7.75 7.67 1fdvA1 LEU 18 H -0.10 0.70 -0.00 -0.55 8.37 8.42 1fdvA1 LEU 18 HA -0.16 -0.08 0.35 -0.75 4.35 3.70 1fdvA1 LEU 18 HB2 -0.50 -0.08 0.06 -0.04 1.64 1.08 1fdvA1 LEU 18 HB3 -0.31 0.08 0.06 -0.04 1.64 1.43 1fdvA1 LEU 18 HG -0.29 0.02 -0.29 -0.04 1.64 1.04 1fdvA1 LEU 18 HD13 -0.22 -0.01 0.02 -0.04 0.93 0.68 1fdvA1 LEU 18 HD23 -0.86 -0.02 -0.12 -0.04 0.89 -0.15 1fdvA1 ALA 19 H -0.18 0.78 -0.18 -0.55 8.40 8.27 1fdvA1 ALA 19 HA -0.18 -0.03 0.34 -0.75 4.34 3.71 1fdvA1 ALA 19 HB3 -0.20 -0.00 0.05 -0.04 1.41 1.22 1fdvA1 VAL 20 H -0.18 0.46 0.03 -0.55 8.24 8.00 1fdvA1 VAL 20 HA -0.13 0.02 0.42 -0.75 4.13 3.69 1fdvA1 VAL 20 HB -0.09 0.05 -0.11 -0.04 2.12 1.93 1fdvA1 VAL 20 HG13 -0.19 -0.03 -0.08 -0.04 0.97 0.63 1fdvA1 VAL 20 HG23 -0.16 0.06 -0.13 -0.04 0.95 0.67 1fdvA1 ARG 21 H -0.09 0.63 -0.35 -0.55 8.46 8.10 1fdvA1 ARG 21 HA -0.03 0.01 0.32 -0.75 4.34 3.89 1fdvA1 ARG 21 HB2 -0.03 -0.10 0.01 -0.04 1.90 1.74 1fdvA1 ARG 21 HB3 -0.10 0.15 0.16 -0.04 1.80 1.96 1fdvA1 ARG 21 HG2 -0.07 -0.05 -0.14 -0.04 1.67 1.37 1fdvA1 ARG 21 HG3 -0.07 0.06 -0.59 -0.04 1.67 1.03 1fdvA1 ARG 21 HD2 -0.01 0.04 -0.03 -0.04 3.22 3.18 1fdvA1 ARG 21 HD3 -0.01 -0.06 -0.05 -0.04 3.22 3.05 1fdvA1 LEU 22 H -0.18 0.38 -0.02 -0.55 8.37 8.00 1fdvA1 LEU 22 HA -0.31 -0.05 0.38 -0.75 4.35 3.62 1fdvA1 LEU 22 HB2 -0.27 0.13 0.13 -0.04 1.64 1.59 1fdvA1 LEU 22 HB3 -0.68 -0.02 -0.05 -0.04 1.64 0.85 1fdvA1 LEU 22 HG -0.34 -0.04 0.05 -0.04 1.64 1.27 1fdvA1 LEU 22 HD13 -0.27 0.00 -0.13 -0.04 0.93 0.49 1fdvA1 LEU 22 HD23 -0.95 -0.02 -0.08 -0.04 0.89 -0.19 1fdvA1 ALA 23 H -0.10 0.63 0.00 -0.55 8.40 8.38 1fdvA1 ALA 23 HA 0.04 0.13 0.24 -0.75 4.34 3.99 1fdvA1 ALA 23 HB3 -0.05 -0.06 -0.04 -0.04 1.41 1.22 1fdvA1 SER 24 H -0.02 0.38 -0.53 -0.55 8.46 7.74 1fdvA1 SER 24 HA 0.03 0.10 0.56 -0.75 4.49 4.42 1fdvA1 SER 24 HB2 0.01 -0.02 -0.01 -0.04 3.95 3.90 1fdvA1 SER 24 HB3 -0.00 -0.15 -0.06 -0.04 3.93 3.68 1fdvA1 ASP 25 H 0.06 0.40 -0.03 -0.55 8.40 8.28 1fdvA1 ASP 25 HA 0.07 -0.06 0.37 -0.75 4.63 4.26 1fdvA1 ASP 25 HB2 0.22 -0.03 0.10 -0.04 2.71 2.96 1fdvA1 ASP 25 HB3 0.39 0.13 0.09 -0.04 2.70 3.27 1fdvA1 PRO 26 HA 0.03 0.23 0.47 -0.51 4.44 4.66 1fdvA1 PRO 26 HB2 0.02 -0.02 0.07 -0.04 2.28 2.31 1fdvA1 PRO 26 HB3 0.02 0.04 0.16 -0.04 2.02 2.20 1fdvA1 PRO 26 HG2 0.03 -0.03 0.12 -0.04 2.03 2.10 1fdvA1 PRO 26 HG3 0.02 0.03 0.11 -0.04 2.03 2.16 1fdvA1 PRO 26 HD2 0.06 0.01 0.22 -0.04 3.68 3.93 1fdvA1 PRO 26 HD3 0.04 0.20 0.17 -0.04 3.65 4.02 1fdvA1 SER 27 H 0.03 0.08 -0.14 -0.55 8.46 7.89 1fdvA1 SER 27 HA -0.02 0.10 0.35 -0.75 4.49 4.17 1fdvA1 SER 27 HB2 -0.05 0.03 0.14 -0.04 3.95 4.03 1fdvA1 SER 27 HB3 -0.01 -0.04 0.07 -0.04 3.93 3.92 1fdvA1 GLN 28 H 0.01 0.36 -0.87 -0.55 8.47 7.42 1fdvA1 GLN 28 HA 0.01 0.21 0.25 -0.75 4.36 4.07 1fdvA1 GLN 28 HB2 -0.02 -0.06 -0.17 -0.04 2.15 1.86 1fdvA1 GLN 28 HB3 -0.02 -0.02 0.18 -0.04 2.02 2.12 1fdvA1 GLN 28 HG2 0.01 0.03 0.08 -0.04 2.40 2.48 1fdvA1 GLN 28 HG3 0.01 0.16 0.09 -0.04 2.39 2.62 1fdvA1 GLN 28 HE21 0.00 -0.14 0.05 -0.04 6.97 6.84 1fdvA1 GLN 28 HE22 0.00 0.29 0.12 -0.04 7.69 8.06 1fdvA1 SER 29 H -0.25 -0.05 -0.41 -0.55 8.46 7.21 1fdvA1 SER 29 HA -0.25 0.11 0.47 -0.75 4.49 4.06 1fdvA1 SER 29 HB2 -1.84 -0.04 0.02 -0.04 3.95 2.04 1fdvA1 SER 29 HB3 -0.62 -0.03 -0.01 -0.04 3.93 3.23 1fdvA1 PHE 30 H -0.45 0.14 0.02 -0.55 8.34 7.51 1fdvA1 PHE 30 HA 0.00 0.05 0.97 -0.75 4.62 4.89 1fdvA1 PHE 30 HB2 -0.02 0.00 -0.41 -0.04 3.15 2.68 1fdvA1 PHE 30 HB3 -0.00 0.03 -0.01 -0.04 3.06 3.04 1fdvA1 PHE 30 HD2 -0.01 0.15 -0.06 -0.04 7.28 7.32 1fdvA1 PHE 30 HE2 -0.01 0.03 -0.05 -0.04 7.38 7.31 1fdvA1 PHE 30 HZ -0.01 -0.01 -0.05 -0.04 7.32 7.21 1fdvA1 LYS 31 H 0.13 0.52 0.16 -0.55 8.42 8.68 1fdvA1 LYS 31 HA 0.02 0.25 0.74 -0.75 4.32 4.58 1fdvA1 LYS 31 HB2 -0.01 0.28 0.03 -0.04 1.87 2.13 1fdvA1 LYS 31 HB3 0.04 -0.03 -0.15 -0.04 1.79 1.60 1fdvA1 LYS 31 HG2 -0.01 -0.03 -0.12 -0.04 1.46 1.26 1fdvA1 LYS 31 HG3 -0.07 -0.14 -0.26 -0.04 1.46 0.95 1fdvA1 LYS 31 HD2 -0.24 -0.05 -0.37 -0.04 1.69 1.00 1fdvA1 LYS 31 HD3 -0.11 0.37 -0.07 -0.04 1.68 1.83 1fdvA1 LYS 31 HE2 -0.65 -0.08 -0.16 -0.04 2.99 2.06 1fdvA1 LYS 31 HE3 -0.69 -0.10 -0.20 -0.04 2.99 1.95 1fdvA1 VAL 32 H -0.05 0.86 0.20 -0.55 8.24 8.71 1fdvA1 VAL 32 HA 0.01 0.28 1.14 -0.75 4.13 4.80 1fdvA1 VAL 32 HB -0.08 0.14 0.18 -0.04 2.12 2.32 1fdvA1 VAL 32 HG13 -0.12 -0.06 -0.22 -0.04 0.97 0.53 1fdvA1 VAL 32 HG23 -0.08 0.00 -0.20 -0.04 0.95 0.63 1fdvA1 TYR 33 H 0.14 0.81 0.29 -0.55 8.29 8.97 1fdvA1 TYR 33 HA -0.00 0.28 0.86 -0.75 4.56 4.94 1fdvA1 TYR 33 HB2 -0.02 0.02 0.22 -0.04 3.06 3.24 1fdvA1 TYR 33 HB3 0.00 -0.09 -0.05 -0.04 2.98 2.81 1fdvA1 TYR 33 HD2 0.04 0.05 -0.19 -0.04 7.15 7.01 1fdvA1 TYR 33 HE2 0.05 0.06 -0.07 -0.04 6.85 6.85 1fdvA1 ALA 34 H -0.05 0.51 0.10 -0.55 8.40 8.42 1fdvA1 ALA 34 HA -0.08 0.04 0.60 -0.75 4.34 4.15 1fdvA1 ALA 34 HB3 -0.19 -0.01 -0.01 -0.04 1.41 1.15 1fdvA1 THR 35 H -0.03 0.79 0.34 -0.55 8.28 8.83 1fdvA1 THR 35 HA 0.03 0.10 1.15 -0.75 4.39 4.92 1fdvA1 THR 35 HB 0.04 -0.02 -0.16 -0.04 4.32 4.15 1fdvA1 THR 35 HG23 0.04 0.08 -0.26 -0.04 1.22 1.04 1fdvA1 LEU 36 H 0.03 0.76 0.38 -0.55 8.37 8.99 1fdvA1 LEU 36 HA -0.00 -0.09 0.93 -0.75 4.35 4.43 1fdvA1 LEU 36 HB2 0.03 0.09 -0.14 -0.04 1.64 1.57 1fdvA1 LEU 36 HB3 0.01 -0.12 -0.11 -0.04 1.64 1.38 1fdvA1 LEU 36 HG -0.04 -0.10 -0.38 -0.04 1.64 1.08 1fdvA1 LEU 36 HD13 -0.02 0.06 -0.23 -0.04 0.93 0.69 1fdvA1 LEU 36 HD23 -0.02 -0.00 -0.30 -0.04 0.89 0.53 1fdvA1 ARG 37 H 0.01 0.06 0.19 -0.55 8.46 8.18 1fdvA1 ARG 37 HA 0.02 0.36 0.35 -0.75 4.34 4.32 1fdvA1 ARG 37 HB2 0.02 -0.00 0.22 -0.04 1.90 2.10 1fdvA1 ARG 37 HB3 0.02 -0.05 0.15 -0.04 1.80 1.88 1fdvA1 ARG 37 HG2 0.02 0.03 -0.14 -0.04 1.67 1.54 1fdvA1 ARG 37 HG3 0.02 -0.10 0.13 -0.04 1.67 1.69 1fdvA1 ARG 37 HD2 0.02 -0.01 0.02 -0.04 3.22 3.22 1fdvA1 ARG 37 HD3 0.03 0.01 0.06 -0.04 3.22 3.28 1fdvA1 ASP 38 H 0.02 0.08 -0.04 -0.55 8.40 7.91 1fdvA1 ASP 38 HA 0.03 0.30 1.04 -0.75 4.63 5.24 1fdvA1 ASP 38 HB2 0.02 0.12 -0.06 -0.04 2.71 2.75 1fdvA1 ASP 38 HB3 0.02 -0.01 0.09 -0.04 2.70 2.76 1fdvA1 LEU 39 H 0.04 0.29 -0.04 -0.55 8.37 8.11 1fdvA1 LEU 39 HA 0.06 0.03 0.18 -0.75 4.35 3.87 1fdvA1 LEU 39 HB2 0.05 0.01 0.05 -0.04 1.64 1.71 1fdvA1 LEU 39 HB3 0.07 0.07 -0.02 -0.04 1.64 1.71 1fdvA1 LEU 39 HG 0.06 -0.01 -0.20 -0.04 1.64 1.44 1fdvA1 LEU 39 HD13 0.06 0.01 -0.09 -0.04 0.93 0.86 1fdvA1 LEU 39 HD23 0.11 0.00 -0.16 -0.04 0.89 0.79 1fdvA1 LYS 40 H 0.03 0.06 -0.46 -0.55 8.42 7.50 1fdvA1 LYS 40 HA 0.04 0.13 0.48 -0.75 4.32 4.22 1fdvA1 LYS 40 HB2 0.02 -0.02 0.04 -0.04 1.87 1.87 1fdvA1 LYS 40 HB3 0.02 0.04 0.07 -0.04 1.79 1.88 1fdvA1 LYS 40 HG2 0.02 0.06 0.02 -0.04 1.46 1.52 1fdvA1 LYS 40 HG3 0.03 -0.06 -0.03 -0.04 1.46 1.35 1fdvA1 LYS 40 HD2 0.02 0.01 0.01 -0.04 1.69 1.68 1fdvA1 LYS 40 HD3 0.01 0.04 0.00 -0.04 1.68 1.70 1fdvA1 LYS 40 HE2 0.02 0.04 -0.01 -0.04 2.99 2.99 1fdvA1 LYS 40 HE3 0.02 -0.07 -0.02 -0.04 2.99 2.88 1fdvA1 THR 41 H 0.04 0.48 -0.19 -0.55 8.28 8.05 1fdvA1 THR 41 HA 0.03 0.16 0.73 -0.75 4.39 4.55 1fdvA1 THR 41 HB 0.02 -0.00 0.21 -0.04 4.32 4.51 1fdvA1 THR 41 HG23 0.02 -0.00 -0.01 -0.04 1.22 1.19 1fdvA1 GLN 42 H 0.08 0.36 -0.31 -0.55 8.47 8.06 1fdvA1 GLN 42 HA 0.02 0.07 0.46 -0.75 4.36 4.16 1fdvA1 GLN 42 HB2 0.14 -0.01 0.07 -0.04 2.15 2.31 1fdvA1 GLN 42 HB3 0.12 0.07 0.04 -0.04 2.02 2.21 1fdvA1 GLN 42 HG2 0.18 0.03 -0.05 -0.04 2.40 2.52 1fdvA1 GLN 42 HG3 0.56 -0.04 -0.33 -0.04 2.39 2.54 1fdvA1 GLN 42 HE21 0.12 -0.02 -0.03 -0.04 6.97 7.00 1fdvA1 GLN 42 HE22 0.11 0.05 -0.00 -0.04 7.69 7.81 1fdvA1 GLY 43 H 0.09 0.19 -0.15 -0.55 8.43 8.00 1fdvA1 GLY 43 HA2 0.19 0.09 0.39 -0.51 4.01 4.16 1fdvA1 GLY 43 HA3 0.08 0.09 0.29 -0.51 4.01 3.96 1fdvA1 ARG 44 H 0.03 0.16 -0.16 -0.55 8.46 7.94 1fdvA1 ARG 44 HA 0.00 0.05 0.39 -0.75 4.34 4.02 1fdvA1 ARG 44 HB2 -0.02 0.11 0.18 -0.04 1.90 2.13 1fdvA1 ARG 44 HB3 -0.05 0.01 -0.00 -0.04 1.80 1.72 1fdvA1 ARG 44 HG2 0.00 -0.03 0.05 -0.04 1.67 1.65 1fdvA1 ARG 44 HG3 -0.00 0.03 0.09 -0.04 1.67 1.75 1fdvA1 ARG 44 HD2 -0.01 -0.01 0.03 -0.04 3.22 3.19 1fdvA1 ARG 44 HD3 0.00 -0.01 0.04 -0.04 3.22 3.21 1fdvA1 LEU 45 H -0.09 0.12 -0.14 -0.55 8.37 7.71 1fdvA1 LEU 45 HA -0.23 -0.00 0.37 -0.75 4.35 3.73 1fdvA1 LEU 45 HB2 -0.23 0.02 0.14 -0.04 1.64 1.53 1fdvA1 LEU 45 HB3 -0.42 0.10 0.13 -0.04 1.64 1.41 1fdvA1 LEU 45 HG -0.43 -0.03 -0.05 -0.04 1.64 1.09 1fdvA1 LEU 45 HD13 -0.99 -0.01 -0.24 -0.04 0.93 -0.35 1fdvA1 LEU 45 HD23 -0.29 0.02 -0.00 -0.04 0.89 0.58 1fdvA1 TRP 46 H -0.03 0.50 -0.12 -0.55 7.97 7.77 1fdvA1 TRP 46 HA -0.03 0.01 0.26 -0.75 4.62 4.11 1fdvA1 TRP 46 HB2 -0.02 0.02 0.13 -0.04 3.23 3.32 1fdvA1 TRP 46 HB3 -0.02 0.00 0.05 -0.04 3.23 3.22 1fdvA1 TRP 46 HD1 -0.01 -0.01 -0.13 -0.04 7.22 7.03 1fdvA1 TRP 46 HE1 -0.01 -0.06 -0.03 -0.04 10.20 10.06 1fdvA1 TRP 46 HE3 -0.02 -0.01 -0.00 -0.04 7.59 7.51 1fdvA1 TRP 46 HZ2 -0.02 -0.16 -0.02 -0.04 7.44 7.20 1fdvA1 TRP 46 HZ3 -0.03 0.06 -0.03 -0.04 7.13 7.10 1fdvA1 TRP 46 HH2 -0.04 0.41 -0.04 -0.04 7.19 7.47 1fdvA1 GLU 47 H 0.10 0.52 -0.03 -0.55 8.60 8.64 1fdvA1 GLU 47 HA 0.09 0.03 0.36 -0.75 4.29 4.02 1fdvA1 GLU 47 HB2 0.05 -0.00 0.10 -0.04 2.09 2.20 1fdvA1 GLU 47 HB3 0.02 0.03 0.03 -0.04 1.99 2.03 1fdvA1 GLU 47 HG2 0.02 0.01 -0.07 -0.04 2.34 2.26 1fdvA1 GLU 47 HG3 0.04 -0.00 0.07 -0.04 2.34 2.41 1fdvA1 ALA 48 H -0.03 0.60 -0.07 -0.55 8.40 8.36 1fdvA1 ALA 48 HA -0.03 -0.03 0.37 -0.75 4.34 3.89 1fdvA1 ALA 48 HB3 -0.14 0.02 0.06 -0.04 1.41 1.31 1fdvA1 ALA 49 H -0.09 0.69 -0.11 -0.55 8.40 8.35 1fdvA1 ALA 49 HA -0.05 0.03 0.31 -0.75 4.34 3.86 1fdvA1 ALA 49 HB3 -0.07 0.04 0.03 -0.04 1.41 1.37 1fdvA1 ARG 50 H 0.08 0.46 -0.13 -0.55 8.46 8.31 1fdvA1 ARG 50 HA 0.07 0.06 0.50 -0.75 4.34 4.21 1fdvA1 ARG 50 HB2 0.06 0.08 0.24 -0.04 1.90 2.24 1fdvA1 ARG 50 HB3 0.05 -0.05 0.05 -0.04 1.80 1.81 1fdvA1 ARG 50 HG2 0.13 -0.01 0.03 -0.04 1.67 1.77 1fdvA1 ARG 50 HG3 0.18 0.45 0.09 -0.04 1.67 2.36 1fdvA1 ARG 50 HD2 0.09 -0.06 -0.05 -0.04 3.22 3.15 1fdvA1 ARG 50 HD3 0.07 -0.06 -0.04 -0.04 3.22 3.15 1fdvA1 ALA 51 H 0.03 1.17 0.06 -0.55 8.40 9.11 1fdvA1 ALA 51 HA 0.02 -0.05 0.44 -0.75 4.34 4.00 1fdvA1 ALA 51 HB3 0.01 -0.03 0.15 -0.04 1.41 1.50 1fdvA1 LEU 52 H 0.01 0.24 -0.46 -0.55 8.37 7.61 1fdvA1 LEU 52 HA 0.01 0.13 0.88 -0.75 4.35 4.62 1fdvA1 LEU 52 HB2 -0.00 -0.02 -0.03 -0.04 1.64 1.54 1fdvA1 LEU 52 HB3 0.01 0.05 0.04 -0.04 1.64 1.70 1fdvA1 LEU 52 HG 0.01 0.00 -0.01 -0.04 1.64 1.60 1fdvA1 LEU 52 HD13 0.02 -0.02 -0.23 -0.04 0.93 0.66 1fdvA1 LEU 52 HD23 0.01 -0.02 -0.11 -0.04 0.89 0.72 1fdvA1 ALA 53 H 0.03 0.15 -0.33 -0.55 8.40 7.70 1fdvA1 ALA 53 HA 0.04 -0.06 0.40 -0.75 4.34 3.96 1fdvA1 ALA 53 HB3 0.02 0.00 -0.01 -0.04 1.41 1.38 1fdvA1 CYS 54 H 0.03 0.40 0.02 -0.55 8.50 8.40 1fdvA1 CYS 54 HA 0.02 0.23 0.33 -0.75 4.58 4.41 1fdvA1 CYS 54 HB2 0.05 -0.13 -0.05 -0.04 2.97 2.80 1fdvA1 CYS 54 HB3 0.01 0.12 -0.20 -0.04 2.97 2.86 1fdvA1 PRO 55 HA 0.03 0.00 0.44 -0.51 4.44 4.40 1fdvA1 PRO 55 HB2 0.02 0.05 -0.07 -0.04 2.28 2.25 1fdvA1 PRO 55 HB3 0.02 -0.04 0.14 -0.04 2.02 2.10 1fdvA1 PRO 55 HG2 0.03 0.06 0.11 -0.04 2.03 2.19 1fdvA1 PRO 55 HG3 0.02 0.03 0.14 -0.04 2.03 2.18 1fdvA1 PRO 55 HD2 0.03 0.25 0.30 -0.04 3.68 4.22 1fdvA1 PRO 55 HD3 0.03 0.28 0.34 -0.04 3.65 4.25 1fdvA1 PRO 56 HA 0.06 -0.01 0.41 -0.51 4.44 4.39 1fdvA1 PRO 56 HB2 0.01 0.02 -0.04 -0.04 2.28 2.23 1fdvA1 PRO 56 HB3 0.01 -0.03 0.12 -0.04 2.02 2.09 1fdvA1 PRO 56 HG2 0.02 0.07 0.11 -0.04 2.03 2.19 1fdvA1 PRO 56 HG3 0.01 -0.00 0.09 -0.04 2.03 2.09 1fdvA1 PRO 56 HD2 0.02 0.11 0.26 -0.04 3.68 4.03 1fdvA1 PRO 56 HD3 0.03 0.10 0.20 -0.04 3.65 3.93 1fdvA1 GLY 57 H 0.07 0.10 0.20 -0.55 8.43 8.26 1fdvA1 GLY 57 HA2 0.02 -0.05 0.33 -0.51 4.01 3.80 1fdvA1 GLY 57 HA3 0.02 0.20 0.72 -0.51 4.01 4.43 1fdvA1 SER 58 H 0.05 0.34 -0.11 -0.55 8.46 8.19 1fdvA1 SER 58 HA 0.01 0.24 0.63 -0.75 4.49 4.61 1fdvA1 SER 58 HB2 0.03 -0.00 0.19 -0.04 3.95 4.13 1fdvA1 SER 58 HB3 0.03 0.06 0.04 -0.04 3.93 4.03 1fdvA1 LEU 59 H 0.05 0.04 -0.23 -0.55 8.37 7.68 1fdvA1 LEU 59 HA -0.11 0.42 0.75 -0.75 4.35 4.66 1fdvA1 LEU 59 HB2 -0.11 0.11 -0.14 -0.04 1.64 1.46 1fdvA1 LEU 59 HB3 -0.04 -0.04 -0.06 -0.04 1.64 1.45 1fdvA1 LEU 59 HG -0.34 -0.01 -0.38 -0.04 1.64 0.87 1fdvA1 LEU 59 HD13 -0.25 0.03 -0.11 -0.04 0.93 0.56 1fdvA1 LEU 59 HD23 -0.82 -0.03 -0.15 -0.04 0.89 -0.16 1fdvA1 GLU 60 H -0.13 0.65 0.34 -0.55 8.60 8.92 1fdvA1 GLU 60 HA 0.25 0.10 0.85 -0.75 4.29 4.74 1fdvA1 GLU 60 HB2 -0.21 -0.03 0.00 -0.04 2.09 1.81 1fdvA1 GLU 60 HB3 0.08 0.05 0.04 -0.04 1.99 2.11 1fdvA1 GLU 60 HG2 -0.05 0.02 -0.19 -0.04 2.34 2.09 1fdvA1 GLU 60 HG3 -0.42 0.05 -0.17 -0.04 2.34 1.76 1fdvA1 THR 61 H 0.36 0.09 0.15 -0.55 8.28 8.34 1fdvA1 THR 61 HA 0.06 0.48 1.08 -0.75 4.39 5.25 1fdvA1 THR 61 HB 0.05 0.02 0.17 -0.04 4.32 4.52 1fdvA1 THR 61 HG23 0.05 -0.02 -0.08 -0.04 1.22 1.13 1fdvA1 LEU 62 H 0.08 0.35 0.38 -0.55 8.37 8.63 1fdvA1 LEU 62 HA 0.11 0.17 0.67 -0.75 4.35 4.54 1fdvA1 LEU 62 HB2 0.09 -0.11 -0.17 -0.04 1.64 1.41 1fdvA1 LEU 62 HB3 0.08 0.03 -0.03 -0.04 1.64 1.69 1fdvA1 LEU 62 HG 0.26 0.03 -0.56 -0.04 1.64 1.33 1fdvA1 LEU 62 HD13 0.04 -0.01 -0.24 -0.04 0.93 0.68 1fdvA1 LEU 62 HD23 0.12 0.04 -0.03 -0.04 0.89 0.98 1fdvA1 GLN 63 H 0.06 0.23 0.14 -0.55 8.47 8.35 1fdvA1 GLN 63 HA 0.04 0.24 0.92 -0.75 4.36 4.80 1fdvA1 GLN 63 HB2 0.04 -0.05 0.09 -0.04 2.15 2.19 1fdvA1 GLN 63 HB3 0.04 0.04 0.16 -0.04 2.02 2.21 1fdvA1 GLN 63 HG2 0.03 -0.02 0.04 -0.04 2.40 2.41 1fdvA1 GLN 63 HG3 0.03 0.22 0.01 -0.04 2.39 2.61 1fdvA1 GLN 63 HE21 0.02 -0.07 0.11 -0.04 6.97 7.00 1fdvA1 GLN 63 HE22 0.02 0.33 0.26 -0.04 7.69 8.27 1fdvA1 LEU 64 H 0.03 0.65 0.12 -0.55 8.37 8.62 1fdvA1 LEU 64 HA 0.04 0.23 0.65 -0.75 4.35 4.52 1fdvA1 LEU 64 HB2 0.04 0.05 -0.21 -0.04 1.64 1.48 1fdvA1 LEU 64 HB3 0.03 -0.15 -0.05 -0.04 1.64 1.42 1fdvA1 LEU 64 HG 0.08 0.16 -0.06 -0.04 1.64 1.77 1fdvA1 LEU 64 HD13 0.08 0.01 -0.13 -0.04 0.93 0.86 1fdvA1 LEU 64 HD23 0.05 -0.05 -0.39 -0.04 0.89 0.46 1fdvA1 ASP 65 H 0.03 0.25 -0.01 -0.55 8.40 8.12 1fdvA1 ASP 65 HA 0.03 0.11 0.92 -0.75 4.63 4.92 1fdvA1 ASP 65 HB2 0.02 0.14 0.11 -0.04 2.71 2.95 1fdvA1 ASP 65 HB3 0.02 -0.04 0.23 -0.04 2.70 2.87 1fdvA1 VAL 66 H 0.03 0.19 0.02 -0.55 8.24 7.93 1fdvA1 VAL 66 HA 0.04 0.14 0.13 -0.75 4.13 3.68 1fdvA1 VAL 66 HB 0.03 0.20 0.17 -0.04 2.12 2.48 1fdvA1 VAL 66 HG13 0.03 -0.00 -0.04 -0.04 0.97 0.91 1fdvA1 VAL 66 HG23 0.03 0.02 -0.03 -0.04 0.95 0.93 1fdvA1 ARG 67 H 0.03 -0.06 -0.51 -0.55 8.46 7.37 1fdvA1 ARG 67 HA 0.02 0.14 0.36 -0.75 4.34 4.11 1fdvA1 ARG 67 HB2 0.02 -0.03 -0.03 -0.04 1.90 1.82 1fdvA1 ARG 67 HB3 0.02 0.03 0.01 -0.04 1.80 1.82 1fdvA1 ARG 67 HG2 0.03 0.05 -0.12 -0.04 1.67 1.58 1fdvA1 ARG 67 HG3 0.03 -0.10 -0.02 -0.04 1.67 1.53 1fdvA1 ARG 67 HD2 0.02 -0.01 -0.02 -0.04 3.22 3.17 1fdvA1 ARG 67 HD3 0.02 0.00 -0.02 -0.04 3.22 3.18 1fdvA1 ASP 68 H 0.02 0.50 -0.22 -0.55 8.40 8.16 1fdvA1 ASP 68 HA 0.01 0.14 0.85 -0.75 4.63 4.87 1fdvA1 ASP 68 HB2 0.02 0.01 0.05 -0.04 2.71 2.74 1fdvA1 ASP 68 HB3 0.02 -0.01 0.25 -0.04 2.70 2.92 1fdvA1 SER 69 H 0.01 0.29 0.19 -0.55 8.46 8.41 1fdvA1 SER 69 HA 0.01 0.12 0.26 -0.75 4.49 4.13 1fdvA1 SER 69 HB2 0.00 0.07 0.13 -0.04 3.95 4.11 1fdvA1 SER 69 HB3 0.01 0.07 0.12 -0.04 3.93 4.08 1fdvA1 LYS 70 H 0.00 0.00 -0.35 -0.55 8.42 7.52 1fdvA1 LYS 70 HA -0.01 0.19 0.58 -0.75 4.32 4.34 1fdvA1 LYS 70 HB2 0.00 -0.07 0.06 -0.04 1.87 1.83 1fdvA1 LYS 70 HB3 -0.00 0.05 -0.01 -0.04 1.79 1.79 1fdvA1 LYS 70 HG2 -0.00 0.06 0.01 -0.04 1.46 1.49 1fdvA1 LYS 70 HG3 -0.00 0.02 -0.04 -0.04 1.46 1.39 1fdvA1 LYS 70 HD2 0.00 -0.04 0.00 -0.04 1.69 1.61 1fdvA1 LYS 70 HD3 0.00 -0.01 0.00 -0.04 1.68 1.63 1fdvA1 LYS 70 HE2 -0.00 0.04 -0.01 -0.04 2.99 2.97 1fdvA1 LYS 70 HE3 0.00 0.00 -0.01 -0.04 2.99 2.95 1fdvA1 SER 71 H 0.01 -0.04 -0.11 -0.55 8.46 7.77 1fdvA1 SER 71 HA 0.02 0.06 0.34 -0.75 4.49 4.15 1fdvA1 SER 71 HB2 0.02 -0.04 0.15 -0.04 3.95 4.04 1fdvA1 SER 71 HB3 0.02 0.25 0.25 -0.04 3.93 4.41 1fdvA1 VAL 72 H 0.02 0.42 -0.41 -0.55 8.24 7.71 1fdvA1 VAL 72 HA 0.07 -0.03 0.30 -0.75 4.13 3.72 1fdvA1 VAL 72 HB 0.01 0.11 0.00 -0.04 2.12 2.20 1fdvA1 VAL 72 HG13 0.12 0.02 -0.15 -0.04 0.97 0.92 1fdvA1 VAL 72 HG23 0.04 0.04 -0.20 -0.04 0.95 0.79 1fdvA1 ALA 73 H -0.02 0.31 -0.16 -0.55 8.40 7.98 1fdvA1 ALA 73 HA -0.11 0.05 0.32 -0.75 4.34 3.85 1fdvA1 ALA 73 HB3 -0.04 -0.01 0.17 -0.04 1.41 1.48 1fdvA1 ALA 74 H -0.01 0.91 -0.11 -0.55 8.40 8.64 1fdvA1 ALA 74 HA -0.01 -0.04 0.33 -0.75 4.34 3.87 1fdvA1 ALA 74 HB3 0.01 -0.00 0.07 -0.04 1.41 1.45 1fdvA1 ALA 75 H 0.02 0.52 -0.01 -0.55 8.40 8.39 1fdvA1 ALA 75 HA 0.04 -0.07 0.34 -0.75 4.34 3.90 1fdvA1 ALA 75 HB3 0.10 0.00 0.05 -0.04 1.41 1.52 1fdvA1 ARG 76 H -0.02 0.47 -0.10 -0.55 8.46 8.26 1fdvA1 ARG 76 HA 0.00 -0.05 0.26 -0.75 4.34 3.80 1fdvA1 ARG 76 HB2 -0.40 0.04 0.07 -0.04 1.90 1.57 1fdvA1 ARG 76 HB3 -0.22 0.08 0.05 -0.04 1.80 1.66 1fdvA1 ARG 76 HG2 -0.29 0.01 -0.12 -0.04 1.67 1.22 1fdvA1 ARG 76 HG3 -0.64 -0.07 -0.02 -0.04 1.67 0.91 1fdvA1 ARG 76 HD2 -1.45 -0.03 -0.21 -0.04 3.22 1.50 1fdvA1 ARG 76 HD3 -0.84 -0.07 -0.12 -0.04 3.22 2.14 1fdvA1 GLU 77 H -0.06 0.38 -0.18 -0.55 8.60 8.20 1fdvA1 GLU 77 HA -0.05 0.07 0.47 -0.75 4.29 4.03 1fdvA1 GLU 77 HB2 -0.02 0.03 0.05 -0.04 2.09 2.11 1fdvA1 GLU 77 HB3 -0.02 -0.05 0.08 -0.04 1.99 1.95 1fdvA1 GLU 77 HG2 -0.05 -0.03 0.00 -0.04 2.34 2.22 1fdvA1 GLU 77 HG3 -0.06 0.20 0.05 -0.04 2.34 2.48 1fdvA1 ARG 78 H -0.02 0.56 -0.10 -0.55 8.46 8.34 1fdvA1 ARG 78 HA 0.03 0.00 0.53 -0.75 4.34 4.15 1fdvA1 ARG 78 HB2 0.02 0.17 0.21 -0.04 1.90 2.26 1fdvA1 ARG 78 HB3 0.06 -0.09 0.13 -0.04 1.80 1.86 1fdvA1 ARG 78 HG2 0.03 0.00 -0.04 -0.04 1.67 1.62 1fdvA1 ARG 78 HG3 0.04 -0.09 0.03 -0.04 1.67 1.61 1fdvA1 ARG 78 HD2 0.06 -0.08 0.04 -0.04 3.22 3.20 1fdvA1 ARG 78 HD3 0.10 0.02 0.10 -0.04 3.22 3.40 1fdvA1 VAL 79 H -0.08 0.50 -0.66 -0.55 8.24 7.45 1fdvA1 VAL 79 HA -0.36 0.05 0.71 -0.75 4.13 3.78 1fdvA1 VAL 79 HB -0.11 0.16 0.13 -0.04 2.12 2.25 1fdvA1 VAL 79 HG13 -0.16 -0.03 -0.14 -0.04 0.97 0.59 1fdvA1 VAL 79 HG23 -0.66 -0.01 -0.16 -0.04 0.95 0.08 1fdvA1 THR 80 H 0.20 0.23 0.10 -0.55 8.28 8.25 1fdvA1 THR 80 HA 0.06 0.10 0.23 -0.75 4.39 4.02 1fdvA1 THR 80 HB 0.07 -0.02 0.07 -0.04 4.32 4.41 1fdvA1 THR 80 HG23 0.15 0.01 0.08 -0.04 1.22 1.42 1fdvA1 GLU 81 H 0.14 0.09 -0.14 -0.55 8.60 8.14 1fdvA1 GLU 81 HA 0.06 0.09 0.38 -0.75 4.29 4.06 1fdvA1 GLU 81 HB2 0.10 0.01 -0.01 -0.04 2.09 2.15 1fdvA1 GLU 81 HB3 0.06 0.04 0.11 -0.04 1.99 2.16 1fdvA1 GLU 81 HG2 0.08 0.12 -0.02 -0.04 2.34 2.48 1fdvA1 GLU 81 HG3 0.08 -0.02 -0.03 -0.04 2.34 2.33 1fdvA1 GLY 82 H 0.03 0.40 -0.52 -0.55 8.43 7.80 1fdvA1 GLY 82 HA2 0.01 0.04 0.27 -0.51 4.01 3.81 1fdvA1 GLY 82 HA3 0.02 -0.00 0.31 -0.51 4.01 3.83 1fdvA1 ARG 83 H 0.05 0.20 -0.22 -0.55 8.46 7.93 1fdvA1 ARG 83 HA 0.05 0.07 0.46 -0.75 4.34 4.16 1fdvA1 ARG 83 HB2 0.05 -0.03 -0.02 -0.04 1.90 1.86 1fdvA1 ARG 83 HB3 0.04 0.23 -0.18 -0.04 1.80 1.84 1fdvA1 ARG 83 HG2 0.05 0.24 -0.25 -0.04 1.67 1.67 1fdvA1 ARG 83 HG3 0.06 -0.13 -0.26 -0.04 1.67 1.30 1fdvA1 ARG 83 HD2 0.04 -0.02 -0.14 -0.04 3.22 3.06 1fdvA1 ARG 83 HD3 0.04 0.03 -0.07 -0.04 3.22 3.18 1fdvA1 VAL 84 H 0.08 0.29 0.01 -0.55 8.24 8.06 1fdvA1 VAL 84 HA 0.06 0.19 0.68 -0.75 4.13 4.31 1fdvA1 VAL 84 HB 0.14 -0.02 0.04 -0.04 2.12 2.23 1fdvA1 VAL 84 HG13 -0.10 0.01 -0.21 -0.04 0.97 0.63 1fdvA1 VAL 84 HG23 0.09 -0.02 -0.19 -0.04 0.95 0.80 1fdvA1 ASP 85 H 0.06 0.27 0.13 -0.55 8.40 8.32 1fdvA1 ASP 85 HA 0.05 0.10 0.56 -0.75 4.63 4.59 1fdvA1 ASP 85 HB2 0.08 -0.01 0.03 -0.04 2.71 2.77 1fdvA1 ASP 85 HB3 0.08 0.06 -0.05 -0.04 2.70 2.74 1fdvA1 VAL 86 H 0.04 0.29 -0.05 -0.55 8.24 7.98 1fdvA1 VAL 86 HA 0.02 0.45 0.95 -0.75 4.13 4.80 1fdvA1 VAL 86 HB 0.03 -0.12 -0.02 -0.04 2.12 1.97 1fdvA1 VAL 86 HG13 0.00 -0.03 -0.30 -0.04 0.97 0.60 1fdvA1 VAL 86 HG23 0.07 0.01 -0.24 -0.04 0.95 0.74 1fdvA1 LEU 87 H -0.03 0.79 0.32 -0.55 8.37 8.91 1fdvA1 LEU 87 HA -0.17 0.07 0.94 -0.75 4.35 4.44 1fdvA1 LEU 87 HB2 -0.22 0.05 -0.01 -0.04 1.64 1.41 1fdvA1 LEU 87 HB3 -0.09 0.05 0.16 -0.04 1.64 1.73 1fdvA1 LEU 87 HG -0.21 0.01 -0.36 -0.04 1.64 1.04 1fdvA1 LEU 87 HD13 -0.87 -0.01 -0.08 -0.04 0.93 -0.07 1fdvA1 LEU 87 HD23 -0.06 -0.03 -0.11 -0.04 0.89 0.65 1fdvA1 VAL 88 H -0.11 0.88 0.32 -0.55 8.24 8.78 1fdvA1 VAL 88 HA -0.01 0.11 0.97 -0.75 4.13 4.45 1fdvA1 VAL 88 HB -0.13 -0.05 0.12 -0.04 2.12 2.02 1fdvA1 VAL 88 HG13 -0.11 -0.04 -0.35 -0.04 0.97 0.43 1fdvA1 VAL 88 HG23 -0.06 0.01 -0.18 -0.04 0.95 0.69 1fdvA1 CYS 89 H 0.01 1.25 0.50 -0.55 8.50 9.71 1fdvA1 CYS 89 HA -0.03 -0.06 0.73 -0.75 4.58 4.46 1fdvA1 CYS 89 HB2 0.00 0.09 0.33 -0.04 2.97 3.35 1fdvA1 CYS 89 HB3 -0.00 -0.02 0.12 -0.04 2.97 3.03 1fdvA1 ASN 90 H -0.03 0.01 0.32 -0.55 8.53 8.28 1fdvA1 ASN 90 HA 0.00 0.19 1.05 -0.75 4.76 5.24 1fdvA1 ASN 90 HB2 -0.10 -0.01 -0.17 -0.04 2.88 2.56 1fdvA1 ASN 90 HB3 -0.07 0.50 0.18 -0.04 2.79 3.35 1fdvA1 ASN 90 HD21 -0.07 -0.26 0.06 -0.04 7.03 6.72 1fdvA1 ASN 90 HD22 -0.06 0.22 0.04 -0.04 7.74 7.89 1fdvA1 ALA 91 H -0.01 -0.05 0.01 -0.55 8.40 7.81 1fdvA1 ALA 91 HA 0.03 -0.04 0.40 -0.75 4.34 3.97 1fdvA1 ALA 91 HB3 0.03 -0.02 0.03 -0.04 1.41 1.40 1fdvA1 GLY 92 H 0.10 0.11 0.28 -0.55 8.43 8.38 1fdvA1 GLY 92 HA2 0.15 0.16 0.63 -0.51 4.01 4.43 1fdvA1 GLY 92 HA3 0.19 0.07 0.29 -0.51 4.01 4.04 1fdvA1 LEU 93 H 0.33 0.40 0.21 -0.55 8.37 8.76 1fdvA1 LEU 93 HA 0.12 0.11 0.71 -0.75 4.35 4.54 1fdvA1 LEU 93 HB2 0.12 -0.05 0.05 -0.04 1.64 1.71 1fdvA1 LEU 93 HB3 0.04 0.18 0.06 -0.04 1.64 1.88 1fdvA1 LEU 93 HG 0.08 -0.06 -0.23 -0.04 1.64 1.40 1fdvA1 LEU 93 HD13 0.04 -0.00 -0.11 -0.04 0.93 0.81 1fdvA1 LEU 93 HD23 0.05 0.07 0.19 -0.04 0.89 1.16 1fdvA1 GLY 94 H -0.33 0.15 0.09 -0.55 8.43 7.80 1fdvA1 GLY 94 HA2 -0.17 0.16 0.71 -0.51 4.01 4.20 1fdvA1 GLY 94 HA3 -0.67 0.01 0.23 -0.51 4.01 3.06 1fdvA1 LEU 95 H -0.15 0.13 -0.06 -0.55 8.37 7.74 1fdvA1 LEU 95 HA -0.03 0.17 0.48 -0.75 4.35 4.21 1fdvA1 LEU 95 HB2 0.06 0.17 -0.21 -0.04 1.64 1.61 1fdvA1 LEU 95 HB3 0.09 -0.18 0.07 -0.04 1.64 1.58 1fdvA1 LEU 95 HG 0.03 -0.05 -0.16 -0.04 1.64 1.42 1fdvA1 LEU 95 HD13 -0.00 0.03 0.01 -0.04 0.93 0.93 1fdvA1 LEU 95 HD23 0.04 -0.01 -0.17 -0.04 0.89 0.71 1fdvA1 LEU 96 H -0.02 0.46 0.21 -0.55 8.37 8.48 1fdvA1 LEU 96 HA 0.06 0.25 0.94 -0.75 4.35 4.84 1fdvA1 LEU 96 HB2 0.02 -0.13 0.01 -0.04 1.64 1.50 1fdvA1 LEU 96 HB3 0.06 0.08 0.04 -0.04 1.64 1.78 1fdvA1 LEU 96 HG 0.32 0.00 -0.12 -0.04 1.64 1.80 1fdvA1 LEU 96 HD13 0.20 0.05 0.05 -0.04 0.93 1.19 1fdvA1 LEU 96 HD23 0.13 -0.01 -0.05 -0.04 0.89 0.91 1fdvA1 GLY 97 H 0.06 0.58 0.28 -0.55 8.43 8.80 1fdvA1 GLY 97 HA2 -0.62 0.03 0.33 -0.51 4.01 3.24 1fdvA1 GLY 97 HA3 -0.18 0.14 0.56 -0.51 4.01 4.02 1fdvA1 PRO 98 HA 0.14 -0.03 0.46 -0.51 4.44 4.49 1fdvA1 PRO 98 HB2 0.01 0.05 0.00 -0.04 2.28 2.30 1fdvA1 PRO 98 HB3 0.15 0.01 0.05 -0.04 2.02 2.18 1fdvA1 PRO 98 HG2 -0.15 0.15 -0.01 -0.04 2.03 1.99 1fdvA1 PRO 98 HG3 -0.27 0.05 0.01 -0.04 2.03 1.78 1fdvA1 PRO 98 HD2 -0.36 0.15 0.12 -0.04 3.68 3.55 1fdvA1 PRO 98 HD3 -1.33 0.13 0.16 -0.04 3.65 2.58 1fdvA1 LEU 99 H -0.05 0.08 0.24 -0.55 8.37 8.09 1fdvA1 LEU 99 HA -0.02 0.07 0.34 -0.75 4.35 3.98 1fdvA1 LEU 99 HB2 -0.06 -0.04 0.18 -0.04 1.64 1.68 1fdvA1 LEU 99 HB3 -0.04 -0.00 0.11 -0.04 1.64 1.67 1fdvA1 LEU 99 HG -0.02 0.06 -0.20 -0.04 1.64 1.44 1fdvA1 LEU 99 HD13 -0.03 -0.01 0.04 -0.04 0.93 0.89 1fdvA1 LEU 99 HD23 -0.03 0.02 -0.05 -0.04 0.89 0.79 1fdvA1 GLU 100 H -0.01 0.05 -0.15 -0.55 8.60 7.95 1fdvA1 GLU 100 HA -0.00 0.10 0.56 -0.75 4.29 4.20 1fdvA1 GLU 100 HB2 0.00 0.07 0.19 -0.04 2.09 2.32 1fdvA1 GLU 100 HB3 -0.00 -0.07 0.12 -0.04 1.99 2.00 1fdvA1 GLU 100 HG2 0.02 0.09 -0.17 -0.04 2.34 2.23 1fdvA1 GLU 100 HG3 0.02 0.11 0.07 -0.04 2.34 2.50 1fdvA1 ALA 101 H -0.02 0.55 -0.43 -0.55 8.40 7.96 1fdvA1 ALA 101 HA -0.00 0.24 0.91 -0.75 4.34 4.74 1fdvA1 ALA 101 HB3 -0.03 -0.00 -0.06 -0.04 1.41 1.28 1fdvA1 LEU 102 H -0.01 0.32 -0.10 -0.55 8.37 8.03 1fdvA1 LEU 102 HA -0.01 0.07 0.59 -0.75 4.35 4.25 1fdvA1 LEU 102 HB2 -0.00 0.05 0.01 -0.04 1.64 1.65 1fdvA1 LEU 102 HB3 -0.00 -0.06 -0.07 -0.04 1.64 1.46 1fdvA1 LEU 102 HG -0.02 0.09 -0.16 -0.04 1.64 1.52 1fdvA1 LEU 102 HD13 0.00 -0.02 -0.03 -0.04 0.93 0.84 1fdvA1 LEU 102 HD23 -0.01 -0.00 -0.25 -0.04 0.89 0.59 1fdvA1 GLY 103 H -0.00 0.11 0.15 -0.55 8.43 8.14 1fdvA1 GLY 103 HA2 0.00 0.18 0.39 -0.51 4.01 4.07 1fdvA1 GLY 103 HA3 0.00 -0.02 0.34 -0.51 4.01 3.83 1fdvA1 GLU 104 H 0.00 0.24 0.20 -0.55 8.60 8.49 1fdvA1 GLU 104 HA 0.00 0.11 0.42 -0.75 4.29 4.07 1fdvA1 GLU 104 HB2 0.00 0.06 0.18 -0.04 2.09 2.29 1fdvA1 GLU 104 HB3 0.00 0.02 0.03 -0.04 1.99 2.00 1fdvA1 GLU 104 HG2 0.00 -0.03 0.06 -0.04 2.34 2.33 1fdvA1 GLU 104 HG3 0.00 0.04 0.07 -0.04 2.34 2.41 1fdvA1 ASP 105 H 0.01 0.09 -0.15 -0.55 8.40 7.80 1fdvA1 ASP 105 HA 0.01 0.13 0.39 -0.75 4.63 4.40 1fdvA1 ASP 105 HB2 0.01 -0.04 0.08 -0.04 2.71 2.72 1fdvA1 ASP 105 HB3 0.01 0.05 -0.17 -0.04 2.70 2.54 1fdvA1 ALA 106 H 0.01 0.08 -0.28 -0.55 8.40 7.66 1fdvA1 ALA 106 HA 0.01 0.06 0.50 -0.75 4.34 4.15 1fdvA1 ALA 106 HB3 0.01 0.08 0.08 -0.04 1.41 1.54 1fdvA1 VAL 107 H 0.01 0.56 -0.05 -0.55 8.24 8.21 1fdvA1 VAL 107 HA 0.02 -0.00 0.45 -0.75 4.13 3.85 1fdvA1 VAL 107 HB 0.01 0.08 0.09 -0.04 2.12 2.26 1fdvA1 VAL 107 HG13 0.01 -0.01 -0.04 -0.04 0.97 0.89 1fdvA1 VAL 107 HG23 0.01 0.06 -0.06 -0.04 0.95 0.92 1fdvA1 ALA 108 H 0.01 0.48 -0.23 -0.55 8.40 8.12 1fdvA1 ALA 108 HA 0.02 0.03 0.47 -0.75 4.34 4.10 1fdvA1 ALA 108 HB3 0.01 0.02 0.08 -0.04 1.41 1.47 1fdvA1 SER 109 H 0.02 0.40 -0.02 -0.55 8.46 8.31 1fdvA1 SER 109 HA 0.02 0.03 0.52 -0.75 4.49 4.32 1fdvA1 SER 109 HB2 0.03 0.01 0.03 -0.04 3.95 3.97 1fdvA1 SER 109 HB3 0.02 -0.05 0.08 -0.04 3.93 3.94 1fdvA1 VAL 110 H 0.04 0.57 -0.09 -0.55 8.24 8.20 1fdvA1 VAL 110 HA 0.08 -0.04 0.44 -0.75 4.13 3.85 1fdvA1 VAL 110 HB 0.06 0.13 0.15 -0.04 2.12 2.41 1fdvA1 VAL 110 HG13 0.11 -0.03 -0.19 -0.04 0.97 0.83 1fdvA1 VAL 110 HG23 0.07 -0.03 -0.07 -0.04 0.95 0.87 1fdvA1 LEU 111 H 0.03 0.56 -0.08 -0.55 8.37 8.34 1fdvA1 LEU 111 HA 0.03 -0.07 0.42 -0.75 4.35 3.98 1fdvA1 LEU 111 HB2 0.02 0.11 0.07 -0.04 1.64 1.80 1fdvA1 LEU 111 HB3 0.02 -0.02 0.02 -0.04 1.64 1.61 1fdvA1 LEU 111 HG 0.02 0.02 0.02 -0.04 1.64 1.67 1fdvA1 LEU 111 HD13 0.01 0.00 -0.04 -0.04 0.93 0.86 1fdvA1 LEU 111 HD23 0.02 -0.01 -0.06 -0.04 0.89 0.79 1fdvA1 ASP 112 H 0.03 0.57 -0.21 -0.55 8.40 8.24 1fdvA1 ASP 112 HA 0.02 -0.01 0.51 -0.75 4.63 4.39 1fdvA1 ASP 112 HB2 0.02 0.27 0.20 -0.04 2.71 3.16 1fdvA1 ASP 112 HB3 0.03 -0.02 0.17 -0.04 2.70 2.83 1fdvA1 VAL 113 H 0.04 0.78 0.02 -0.55 8.24 8.53 1fdvA1 VAL 113 HA 0.04 -0.03 0.35 -0.75 4.13 3.73 1fdvA1 VAL 113 HB 0.06 0.11 0.07 -0.04 2.12 2.32 1fdvA1 VAL 113 HG13 0.07 -0.00 -0.38 -0.04 0.97 0.62 1fdvA1 VAL 113 HG23 0.04 -0.04 -0.05 -0.04 0.95 0.85 1fdvA1 ASN 114 H 0.06 0.69 0.13 -0.55 8.53 8.87 1fdvA1 ASN 114 HA 0.05 0.13 0.43 -0.75 4.76 4.62 1fdvA1 ASN 114 HB2 0.05 -0.06 0.06 -0.04 2.88 2.88 1fdvA1 ASN 114 HB3 0.04 0.03 0.02 -0.04 2.79 2.84 1fdvA1 ASN 114 HD21 0.30 0.45 0.21 -0.04 7.03 7.94 1fdvA1 ASN 114 HD22 0.13 -0.05 0.04 -0.04 7.74 7.82 1fdvA1 VAL 115 H 0.03 0.17 -0.01 -0.55 8.24 7.88 1fdvA1 VAL 115 HA 0.01 0.22 0.76 -0.75 4.13 4.37 1fdvA1 VAL 115 HB 0.01 0.02 0.10 -0.04 2.12 2.21 1fdvA1 VAL 115 HG13 0.01 -0.00 -0.07 -0.04 0.97 0.86 1fdvA1 VAL 115 HG23 0.01 -0.00 0.04 -0.04 0.95 0.96 1fdvA1 VAL 116 H 0.02 0.71 0.27 -0.55 8.24 8.69 1fdvA1 VAL 116 HA 0.01 -0.02 0.49 -0.75 4.13 3.86 1fdvA1 VAL 116 HB 0.02 0.10 0.27 -0.04 2.12 2.47 1fdvA1 VAL 116 HG13 0.01 -0.02 0.05 -0.04 0.97 0.97 1fdvA1 VAL 116 HG23 0.01 0.04 0.04 -0.04 0.95 1.00 1fdvA1 GLY 117 H 0.02 0.49 -0.35 -0.55 8.43 8.04 1fdvA1 GLY 117 HA2 0.03 0.03 0.32 -0.51 4.01 3.88 1fdvA1 GLY 117 HA3 0.03 0.25 0.29 -0.51 4.01 4.07 1fdvA1 THR 118 H 0.02 0.46 -0.25 -0.55 8.28 7.96 1fdvA1 THR 118 HA 0.02 0.01 0.56 -0.75 4.39 4.23 1fdvA1 THR 118 HB 0.01 0.07 0.06 -0.04 4.32 4.42 1fdvA1 THR 118 HG23 0.00 -0.03 0.05 -0.04 1.22 1.20 1fdvA1 VAL 119 H 0.02 0.37 -0.18 -0.55 8.24 7.90 1fdvA1 VAL 119 HA 0.01 0.05 0.37 -0.75 4.13 3.80 1fdvA1 VAL 119 HB 0.01 0.13 0.21 -0.04 2.12 2.44 1fdvA1 VAL 119 HG13 0.00 -0.01 -0.09 -0.04 0.97 0.83 1fdvA1 VAL 119 HG23 0.01 0.07 0.02 -0.04 0.95 1.00 1fdvA1 ARG 120 H 0.02 0.66 0.06 -0.55 8.46 8.64 1fdvA1 ARG 120 HA 0.02 0.03 0.40 -0.75 4.34 4.04 1fdvA1 ARG 120 HB2 0.03 0.17 0.10 -0.04 1.90 2.15 1fdvA1 ARG 120 HB3 0.03 -0.03 -0.14 -0.04 1.80 1.63 1fdvA1 ARG 120 HG2 0.01 -0.07 0.02 -0.04 1.67 1.60 1fdvA1 ARG 120 HG3 0.01 -0.01 0.02 -0.04 1.67 1.65 1fdvA1 ARG 120 HD2 0.02 0.31 -0.09 -0.04 3.22 3.42 1fdvA1 ARG 120 HD3 0.02 -0.20 -0.24 -0.04 3.22 2.76 1fdvA1 MET 121 H 0.04 0.26 -0.55 -0.55 8.47 7.68 1fdvA1 MET 121 HA 0.15 -0.00 0.37 -0.75 4.52 4.29 1fdvA1 MET 121 HB2 0.04 0.08 0.28 -0.04 2.15 2.50 1fdvA1 MET 121 HB3 0.04 0.01 -0.01 -0.04 2.03 2.03 1fdvA1 MET 121 HG2 0.03 0.13 0.08 -0.04 2.63 2.84 1fdvA1 MET 121 HG3 -0.00 -0.07 -0.00 -0.04 2.56 2.44 1fdvA1 MET 121 HE3 -0.11 0.00 -0.11 -0.04 2.10 1.85 1fdvA1 LEU 122 H 0.04 0.76 0.02 -0.55 8.37 8.65 1fdvA1 LEU 122 HA 0.08 -0.04 0.37 -0.75 4.35 4.00 1fdvA1 LEU 122 HB2 0.01 0.14 0.15 -0.04 1.64 1.91 1fdvA1 LEU 122 HB3 0.00 -0.01 0.01 -0.04 1.64 1.61 1fdvA1 LEU 122 HG 0.01 -0.04 0.04 -0.04 1.64 1.61 1fdvA1 LEU 122 HD13 -0.00 -0.00 -0.06 -0.04 0.93 0.82 1fdvA1 LEU 122 HD23 0.01 -0.01 -0.03 -0.04 0.89 0.82 1fdvA1 GLN 123 H 0.03 0.36 -0.45 -0.55 8.47 7.86 1fdvA1 GLN 123 HA -0.00 0.02 0.41 -0.75 4.36 4.03 1fdvA1 GLN 123 HB2 0.01 0.06 0.17 -0.04 2.15 2.34 1fdvA1 GLN 123 HB3 -0.01 -0.04 -0.04 -0.04 2.02 1.89 1fdvA1 GLN 123 HG2 -0.01 -0.03 0.03 -0.04 2.40 2.35 1fdvA1 GLN 123 HG3 -0.00 0.03 0.02 -0.04 2.39 2.40 1fdvA1 GLN 123 HE21 -0.00 -0.06 -0.03 -0.04 6.97 6.83 1fdvA1 GLN 123 HE22 -0.01 0.01 -0.02 -0.04 7.69 7.63 1fdvA1 ALA 124 H 0.03 0.46 -0.15 -0.55 8.40 8.19 1fdvA1 ALA 124 HA -0.10 0.03 0.44 -0.75 4.34 3.95 1fdvA1 ALA 124 HB3 -0.18 -0.00 0.04 -0.04 1.41 1.22 1fdvA1 PHE 125 H 0.17 0.29 -0.21 -0.55 8.34 8.04 1fdvA1 PHE 125 HA -0.02 0.12 0.73 -0.75 4.62 4.69 1fdvA1 PHE 125 HB2 -0.02 0.02 -0.02 -0.04 3.15 3.09 1fdvA1 PHE 125 HB3 -0.02 0.00 -0.02 -0.04 3.06 2.98 1fdvA1 PHE 125 HD2 -0.03 0.10 -0.04 -0.04 7.28 7.27 1fdvA1 PHE 125 HE2 -0.06 -0.01 -0.09 -0.04 7.38 7.18 1fdvA1 PHE 125 HZ -0.07 -0.05 -0.11 -0.04 7.32 7.05 1fdvA1 LEU 126 H 0.07 0.66 0.07 -0.55 8.37 8.63 1fdvA1 LEU 126 HA 0.03 -0.00 0.27 -0.75 4.35 3.89 1fdvA1 LEU 126 HB2 -0.01 0.37 0.17 -0.04 1.64 2.12 1fdvA1 LEU 126 HB3 -0.06 -0.04 -0.15 -0.04 1.64 1.35 1fdvA1 LEU 126 HG -0.01 -0.08 0.01 -0.04 1.64 1.53 1fdvA1 LEU 126 HD13 -0.08 -0.01 -0.08 -0.04 0.93 0.72 1fdvA1 LEU 126 HD23 -0.04 -0.01 -0.09 -0.04 0.89 0.72 1fdvA1 PRO 127 HA -0.02 0.02 0.37 -0.51 4.44 4.30 1fdvA1 PRO 127 HB2 -0.02 -0.00 0.03 -0.04 2.28 2.25 1fdvA1 PRO 127 HB3 -0.01 -0.01 0.03 -0.04 2.02 1.98 1fdvA1 PRO 127 HG2 -0.03 0.17 0.07 -0.04 2.03 2.20 1fdvA1 PRO 127 HG3 -0.03 -0.04 0.07 -0.04 2.03 1.99 1fdvA1 PRO 127 HD2 -0.01 0.11 -0.45 -0.04 3.68 3.29 1fdvA1 PRO 127 HD3 -0.01 0.17 0.13 -0.04 3.65 3.89 1fdvA1 ASP 128 H -0.00 0.21 -0.21 -0.55 8.40 7.85 1fdvA1 ASP 128 HA 0.02 -0.00 0.41 -0.75 4.63 4.30 1fdvA1 ASP 128 HB2 -0.01 -0.00 0.10 -0.04 2.71 2.75 1fdvA1 ASP 128 HB3 0.03 0.07 0.02 -0.04 2.70 2.78 1fdvA1 MET 129 H 0.04 0.28 -0.14 -0.55 8.47 8.10 1fdvA1 MET 129 HA 0.03 0.10 0.53 -0.75 4.52 4.43 1fdvA1 MET 129 HB2 0.00 -0.06 -0.06 -0.04 2.15 1.99 1fdvA1 MET 129 HB3 0.02 0.25 0.28 -0.04 2.03 2.55 1fdvA1 MET 129 HG2 0.06 -0.01 0.09 -0.04 2.63 2.73 1fdvA1 MET 129 HG3 0.04 0.09 0.11 -0.04 2.56 2.77 1fdvA1 MET 129 HE3 0.02 0.01 -0.09 -0.04 2.10 1.99 1fdvA1 LYS 130 H 0.00 0.60 -0.08 -0.55 8.42 8.40 1fdvA1 LYS 130 HA 0.17 -0.00 0.32 -0.75 4.32 4.05 1fdvA1 LYS 130 HB2 0.01 0.12 0.17 -0.04 1.87 2.13 1fdvA1 LYS 130 HB3 0.28 -0.04 0.03 -0.04 1.79 2.02 1fdvA1 LYS 130 HG2 -0.77 -0.00 -0.00 -0.04 1.46 0.65 1fdvA1 LYS 130 HG3 -0.24 0.00 -0.05 -0.04 1.46 1.14 1fdvA1 LYS 130 HD2 -0.23 -0.06 -0.11 -0.04 1.69 1.25 1fdvA1 LYS 130 HD3 -0.30 -0.01 -0.03 -0.04 1.68 1.30 1fdvA1 LYS 130 HE2 -1.28 0.02 -0.06 -0.04 2.99 1.62 1fdvA1 LYS 130 HE3 -0.85 0.02 -0.08 -0.04 2.99 2.03 1fdvA1 ARG 131 H 0.06 0.43 -0.06 -0.55 8.46 8.34 1fdvA1 ARG 131 HA 0.07 -0.09 0.33 -0.75 4.34 3.89 1fdvA1 ARG 131 HB2 0.03 0.18 0.27 -0.04 1.90 2.34 1fdvA1 ARG 131 HB3 0.03 -0.01 0.01 -0.04 1.80 1.79 1fdvA1 ARG 131 HG2 0.02 -0.06 0.03 -0.04 1.67 1.62 1fdvA1 ARG 131 HG3 0.02 -0.06 0.03 -0.04 1.67 1.63 1fdvA1 ARG 131 HD2 0.05 0.02 0.04 -0.04 3.22 3.29 1fdvA1 ARG 131 HD3 0.05 0.11 0.04 -0.04 3.22 3.37 1fdvA1 ARG 132 H 0.04 0.46 0.05 -0.55 8.46 8.46 1fdvA1 ARG 132 HA 0.03 -0.07 0.42 -0.75 4.34 3.96 1fdvA1 ARG 132 HB2 0.03 0.14 0.12 -0.04 1.90 2.15 1fdvA1 ARG 132 HB3 0.03 -0.09 0.12 -0.04 1.80 1.82 1fdvA1 ARG 132 HG2 0.03 -0.10 0.10 -0.04 1.67 1.66 1fdvA1 ARG 132 HG3 0.03 0.08 0.08 -0.04 1.67 1.82 1fdvA1 ARG 132 HD2 0.03 -0.02 0.02 -0.04 3.22 3.21 1fdvA1 ARG 132 HD3 0.02 -0.05 0.05 -0.04 3.22 3.21 1fdvA1 GLY 133 H 0.07 0.57 -0.50 -0.55 8.43 8.02 1fdvA1 GLY 133 HA2 0.08 0.07 0.36 -0.51 4.01 4.01 1fdvA1 GLY 133 HA3 0.03 -0.09 0.40 -0.51 4.01 3.84 1fdvA1 SER 134 H 0.03 0.26 -0.31 -0.55 8.46 7.89 1fdvA1 SER 134 HA -0.01 0.27 0.68 -0.75 4.49 4.68 1fdvA1 SER 134 HB2 0.03 -0.08 -0.00 -0.04 3.95 3.86 1fdvA1 SER 134 HB3 0.03 0.04 0.01 -0.04 3.93 3.96 1fdvA1 GLY 135 H -0.01 0.35 0.20 -0.55 8.43 8.43 1fdvA1 GLY 135 HA2 0.03 0.14 0.47 -0.51 4.01 4.14 1fdvA1 GLY 135 HA3 0.00 0.01 0.60 -0.51 4.01 4.12 1fdvA1 ARG 136 H 0.03 0.55 0.32 -0.55 8.46 8.80 1fdvA1 ARG 136 HA 0.06 0.16 0.89 -0.75 4.34 4.69 1fdvA1 ARG 136 HB2 0.05 0.04 0.21 -0.04 1.90 2.15 1fdvA1 ARG 136 HB3 0.05 -0.06 -0.06 -0.04 1.80 1.69 1fdvA1 ARG 136 HG2 0.17 0.07 0.10 -0.04 1.67 1.97 1fdvA1 ARG 136 HG3 0.10 -0.04 -0.22 -0.04 1.67 1.48 1fdvA1 ARG 136 HD2 0.07 -0.11 -0.04 -0.04 3.22 3.09 1fdvA1 ARG 136 HD3 0.06 -0.01 -0.03 -0.04 3.22 3.19 1fdvA1 VAL 137 H 0.03 0.59 0.21 -0.55 8.24 8.52 1fdvA1 VAL 137 HA -0.01 0.25 0.96 -0.75 4.13 4.57 1fdvA1 VAL 137 HB 0.01 -0.02 0.11 -0.04 2.12 2.17 1fdvA1 VAL 137 HG13 -0.01 -0.02 -0.11 -0.04 0.97 0.80 1fdvA1 VAL 137 HG23 -0.01 -0.00 -0.19 -0.04 0.95 0.72 1fdvA1 LEU 138 H 0.01 0.45 0.30 -0.55 8.37 8.59 1fdvA1 LEU 138 HA 0.01 0.33 1.02 -0.75 4.35 4.95 1fdvA1 LEU 138 HB2 0.16 -0.10 0.02 -0.04 1.64 1.68 1fdvA1 LEU 138 HB3 0.13 -0.06 0.03 -0.04 1.64 1.70 1fdvA1 LEU 138 HG 0.03 0.02 -0.34 -0.04 1.64 1.30 1fdvA1 LEU 138 HD13 0.06 -0.02 -0.12 -0.04 0.93 0.82 1fdvA1 LEU 138 HD23 -0.07 0.07 -0.06 -0.04 0.89 0.78 1fdvA1 VAL 139 H -0.02 0.57 0.25 -0.55 8.24 8.49 1fdvA1 VAL 139 HA 0.04 0.28 1.07 -0.75 4.13 4.76 1fdvA1 VAL 139 HB -0.02 -0.01 -0.02 -0.04 2.12 2.03 1fdvA1 VAL 139 HG13 -0.02 -0.01 -0.19 -0.04 0.97 0.71 1fdvA1 VAL 139 HG23 -0.00 -0.01 -0.16 -0.04 0.95 0.74 1fdvA1 THR 140 H 0.08 0.60 0.25 -0.55 8.28 8.66 1fdvA1 THR 140 HA 0.02 -0.00 0.57 -0.75 4.39 4.23 1fdvA1 THR 140 HB 0.02 0.02 0.22 -0.04 4.32 4.53 1fdvA1 THR 140 HG23 0.05 0.01 0.00 -0.04 1.22 1.24 1fdvA1 GLY 141 H -0.13 0.59 0.18 -0.55 8.43 8.52 1fdvA1 GLY 141 HA2 -0.10 0.13 0.38 -0.51 4.01 3.91 1fdvA1 GLY 141 HA3 -0.15 -0.09 0.07 -0.51 4.01 3.33 1fdvA1 SER 142 H -0.11 0.36 0.21 -0.55 8.46 8.37 1fdvA1 SER 142 HA -0.04 0.26 0.67 -0.75 4.49 4.62 1fdvA1 SER 142 HB2 0.05 0.22 -0.09 -0.04 3.95 4.09 1fdvA1 SER 142 HB3 -0.04 -0.04 -0.10 -0.04 3.93 3.71 1fdvA1 VAL 143 H -0.11 0.40 0.24 -0.55 8.24 8.22 1fdvA1 VAL 143 HA -0.07 0.10 0.37 -0.75 4.13 3.78 1fdvA1 VAL 143 HB -0.43 0.01 0.07 -0.04 2.12 1.72 1fdvA1 VAL 143 HG13 -0.31 0.03 0.00 -0.04 0.97 0.65 1fdvA1 VAL 143 HG23 -0.10 0.02 -0.06 -0.04 0.95 0.77 1fdvA1 GLY 144 H 0.07 0.06 -0.21 -0.55 8.43 7.80 1fdvA1 GLY 144 HA2 0.20 0.33 0.39 -0.51 4.01 4.42 1fdvA1 GLY 144 HA3 0.19 -0.01 0.22 -0.51 4.01 3.91 1fdvA1 GLY 145 H -0.09 0.39 -0.60 -0.55 8.43 7.59 1fdvA1 GLY 145 HA2 -0.15 0.12 0.51 -0.51 4.01 3.97 1fdvA1 GLY 145 HA3 -0.21 0.05 0.07 -0.51 4.01 3.40 1fdvA1 LEU 146 H -0.18 0.34 0.01 -0.55 8.37 7.99 1fdvA1 LEU 146 HA -0.42 0.18 0.78 -0.75 4.35 4.13 1fdvA1 LEU 146 HB2 -0.05 0.03 0.15 -0.04 1.64 1.73 1fdvA1 LEU 146 HB3 -0.08 0.00 0.05 -0.04 1.64 1.57 1fdvA1 LEU 146 HG -0.09 -0.02 -0.00 -0.04 1.64 1.49 1fdvA1 LEU 146 HD13 0.20 -0.02 -0.05 -0.04 0.93 1.02 1fdvA1 LEU 146 HD23 -0.12 0.03 -0.19 -0.04 0.89 0.57 1fdvA1 MET 147 H 0.02 0.42 0.21 -0.55 8.47 8.58 1fdvA1 MET 147 HA 0.04 0.14 0.74 -0.75 4.52 4.69 1fdvA1 MET 147 HB2 -0.29 -0.01 0.00 -0.04 2.15 1.82 1fdvA1 MET 147 HB3 -0.02 -0.02 -0.29 -0.04 2.03 1.67 1fdvA1 MET 147 HG2 0.21 -0.04 -0.20 -0.04 2.63 2.56 1fdvA1 MET 147 HG3 0.39 0.08 -0.21 -0.04 2.56 2.78 1fdvA1 MET 147 HE3 0.09 0.00 -0.15 -0.04 2.10 2.00 1fdvA1 GLY 148 H 0.11 0.14 0.05 -0.55 8.43 8.18 1fdvA1 GLY 148 HA2 0.14 0.06 0.42 -0.51 4.01 4.12 1fdvA1 GLY 148 HA3 0.14 0.01 0.24 -0.51 4.01 3.89 1fdvA1 LEU 149 H 0.15 0.14 0.06 -0.55 8.37 8.18 1fdvA1 LEU 149 HA 0.22 0.26 0.88 -0.75 4.35 4.96 1fdvA1 LEU 149 HB2 0.23 -0.08 0.08 -0.04 1.64 1.83 1fdvA1 LEU 149 HB3 0.26 0.07 -0.03 -0.04 1.64 1.90 1fdvA1 LEU 149 HG 0.25 0.15 -0.40 -0.04 1.64 1.61 1fdvA1 LEU 149 HD13 0.24 -0.04 -0.08 -0.04 0.93 1.01 1fdvA1 LEU 149 HD23 0.29 0.08 -0.15 -0.04 0.89 1.07 1fdvA1 PRO 150 HA -0.06 -0.08 0.38 -0.51 4.44 4.18 1fdvA1 PRO 150 HB2 0.37 0.05 -0.04 -0.04 2.28 2.62 1fdvA1 PRO 150 HB3 0.23 0.04 0.07 -0.04 2.02 2.32 1fdvA1 PRO 150 HG2 0.23 0.06 0.02 -0.04 2.03 2.29 1fdvA1 PRO 150 HG3 0.36 0.10 -0.02 -0.04 2.03 2.44 1fdvA1 PRO 150 HD2 0.21 0.15 0.19 -0.04 3.68 4.19 1fdvA1 PRO 150 HD3 0.18 0.16 0.01 -0.04 3.65 3.96 1fdvA1 PHE 151 H -0.33 0.08 0.21 -0.55 8.34 7.74 1fdvA1 PHE 151 HA -0.09 0.00 0.36 -0.75 4.62 4.14 1fdvA1 PHE 151 HB2 -0.73 0.38 -0.30 -0.04 3.15 2.47 1fdvA1 PHE 151 HB3 -0.16 -0.11 0.15 -0.04 3.06 2.90 1fdvA1 PHE 151 HD2 -0.15 0.01 -0.31 -0.04 7.28 6.80 1fdvA1 PHE 151 HE2 0.32 0.05 -0.13 -0.04 7.38 7.58 1fdvA1 PHE 151 HZ 0.20 0.01 -0.09 -0.04 7.32 7.39 1fdvA1 ASN 152 H 0.02 0.32 -0.12 -0.55 8.53 8.20 1fdvA1 ASN 152 HA 0.10 0.29 1.01 -0.75 4.76 5.41 1fdvA1 ASN 152 HB2 0.19 0.09 0.06 -0.04 2.88 3.19 1fdvA1 ASN 152 HB3 0.31 -0.12 0.22 -0.04 2.79 3.16 1fdvA1 ASN 152 HD21 0.25 -0.04 -0.14 -0.04 7.03 7.06 1fdvA1 ASN 152 HD22 0.08 0.21 -0.33 -0.04 7.74 7.66 1fdvA1 ASP 153 H 0.01 0.10 0.04 -0.55 8.40 8.01 1fdvA1 ASP 153 HA -0.02 0.10 0.40 -0.75 4.63 4.36 1fdvA1 ASP 153 HB2 -0.02 0.07 0.06 -0.04 2.71 2.77 1fdvA1 ASP 153 HB3 -0.05 0.08 0.09 -0.04 2.70 2.79 1fdvA1 VAL 154 H 0.03 0.15 -0.06 -0.55 8.24 7.81 1fdvA1 VAL 154 HA 0.02 0.08 0.31 -0.75 4.13 3.78 1fdvA1 VAL 154 HB 0.06 0.03 0.04 -0.04 2.12 2.21 1fdvA1 VAL 154 HG13 0.04 0.00 -0.01 -0.04 0.97 0.96 1fdvA1 VAL 154 HG23 0.01 0.01 0.02 -0.04 0.95 0.95 1fdvA1 TYR 155 H 0.20 0.13 -0.27 -0.55 8.29 7.79 1fdvA1 TYR 155 HA 0.08 0.03 0.30 -0.75 4.56 4.22 1fdvA1 TYR 155 HB2 0.07 -0.05 0.12 -0.04 3.06 3.15 1fdvA1 TYR 155 HB3 0.09 0.13 0.18 -0.04 2.98 3.34 1fdvA1 TYR 155 HD2 0.15 0.09 0.04 -0.04 7.15 7.40 1fdvA1 TYR 155 HE2 0.28 -0.01 -0.03 -0.04 6.85 7.04 1fdvA1 CYS 156 H 0.14 0.87 -0.02 -0.55 8.50 8.94 1fdvA1 CYS 156 HA 0.02 0.09 0.49 -0.75 4.58 4.43 1fdvA1 CYS 156 HB2 0.03 0.05 0.17 -0.04 2.97 3.19 1fdvA1 CYS 156 HB3 -0.09 -0.03 0.07 -0.04 2.97 2.87 1fdvA1 ALA 157 H -0.03 0.43 -0.10 -0.55 8.40 8.16 1fdvA1 ALA 157 HA -0.05 0.05 0.30 -0.75 4.34 3.88 1fdvA1 ALA 157 HB3 -0.03 -0.00 0.06 -0.04 1.41 1.39 1fdvA1 SER 158 H -0.03 0.48 -0.19 -0.55 8.46 8.17 1fdvA1 SER 158 HA 0.00 0.02 0.51 -0.75 4.49 4.27 1fdvA1 SER 158 HB2 0.01 -0.08 -0.00 -0.04 3.95 3.83 1fdvA1 SER 158 HB3 0.01 -0.03 0.02 -0.04 3.93 3.89 1fdvA1 LYS 159 H -0.19 0.61 -0.02 -0.55 8.42 8.27 1fdvA1 LYS 159 HA -0.11 0.04 0.38 -0.75 4.32 3.88 1fdvA1 LYS 159 HB2 -0.26 0.15 -0.15 -0.04 1.87 1.56 1fdvA1 LYS 159 HB3 -0.14 -0.12 -0.22 -0.04 1.79 1.27 1fdvA1 LYS 159 HG2 -1.03 -0.02 -0.09 -0.04 1.46 0.29 1fdvA1 LYS 159 HG3 -0.19 -0.08 -0.14 -0.04 1.46 1.01 1fdvA1 LYS 159 HD2 -0.11 0.06 -0.14 -0.04 1.69 1.46 1fdvA1 LYS 159 HD3 -0.18 -0.06 -0.20 -0.04 1.68 1.20 1fdvA1 LYS 159 HE2 -0.00 0.06 -0.07 -0.04 2.99 2.93 1fdvA1 LYS 159 HE3 0.06 -0.09 -0.07 -0.04 2.99 2.85 1fdvA1 PHE 160 H 0.26 0.93 -0.00 -0.55 8.34 8.98 1fdvA1 PHE 160 HA -0.05 0.11 0.40 -0.75 4.62 4.32 1fdvA1 PHE 160 HB2 -0.05 0.09 0.18 -0.04 3.15 3.34 1fdvA1 PHE 160 HB3 -0.03 -0.06 -0.03 -0.04 3.06 2.90 1fdvA1 PHE 160 HD2 -0.04 0.17 0.06 -0.04 7.28 7.42 1fdvA1 PHE 160 HE2 -0.03 0.01 -0.44 -0.04 7.38 6.87 1fdvA1 PHE 160 HZ -0.07 -0.12 -0.51 -0.04 7.32 6.58 1fdvA1 ALA 161 H 0.09 0.88 -0.15 -0.55 8.40 8.68 1fdvA1 ALA 161 HA 0.05 -0.04 0.45 -0.75 4.34 4.03 1fdvA1 ALA 161 HB3 0.02 0.01 0.15 -0.04 1.41 1.55 1fdvA1 LEU 162 H -0.01 0.63 -0.34 -0.55 8.37 8.10 1fdvA1 LEU 162 HA -0.01 -0.00 0.45 -0.75 4.35 4.03 1fdvA1 LEU 162 HB2 -0.04 0.17 0.15 -0.04 1.64 1.88 1fdvA1 LEU 162 HB3 -0.04 -0.06 -0.05 -0.04 1.64 1.45 1fdvA1 LEU 162 HG -0.01 0.00 -0.03 -0.04 1.64 1.57 1fdvA1 LEU 162 HD13 -0.01 0.00 -0.04 -0.04 0.93 0.84 1fdvA1 LEU 162 HD23 -0.01 -0.03 0.06 -0.04 0.89 0.86 1fdvA1 GLU 163 H -0.05 0.50 -0.19 -0.55 8.60 8.32 1fdvA1 GLU 163 HA -0.06 0.01 0.62 -0.75 4.29 4.11 1fdvA1 GLU 163 HB2 -0.12 0.15 0.09 -0.04 2.09 2.17 1fdvA1 GLU 163 HB3 -0.10 -0.06 0.09 -0.04 1.99 1.87 1fdvA1 GLU 163 HG2 -0.13 0.13 0.05 -0.04 2.34 2.34 1fdvA1 GLU 163 HG3 -0.25 0.20 0.00 -0.04 2.34 2.25 1fdvA1 GLY 164 H -0.01 0.37 -0.19 -0.55 8.43 8.05 1fdvA1 GLY 164 HA2 -0.01 0.04 0.48 -0.51 4.01 4.01 1fdvA1 GLY 164 HA3 0.01 0.06 0.35 -0.51 4.01 3.91 1fdvA1 LEU 165 H -0.01 0.44 -0.05 -0.55 8.37 8.21 1fdvA1 LEU 165 HA -0.01 0.04 0.34 -0.75 4.35 3.97 1fdvA1 LEU 165 HB2 -0.00 -0.01 0.07 -0.04 1.64 1.66 1fdvA1 LEU 165 HB3 -0.01 0.06 0.12 -0.04 1.64 1.77 1fdvA1 LEU 165 HG -0.01 0.04 -0.21 -0.04 1.64 1.41 1fdvA1 LEU 165 HD13 -0.01 -0.01 -0.02 -0.04 0.93 0.85 1fdvA1 LEU 165 HD23 -0.00 -0.00 -0.09 -0.04 0.89 0.76 1fdvA1 CYS 166 H -0.02 0.33 -0.31 -0.55 8.50 7.95 1fdvA1 CYS 166 HA -0.02 0.06 0.41 -0.75 4.58 4.27 1fdvA1 CYS 166 HB2 -0.04 0.03 0.21 -0.04 2.97 3.13 1fdvA1 CYS 166 HB3 -0.03 -0.01 -0.03 -0.04 2.97 2.86 1fdvA1 GLU 167 H -0.03 0.43 -0.02 -0.55 8.60 8.44 1fdvA1 GLU 167 HA -0.02 0.02 0.36 -0.75 4.29 3.90 1fdvA1 GLU 167 HB2 -0.02 -0.04 0.12 -0.04 2.09 2.11 1fdvA1 GLU 167 HB3 -0.03 0.10 0.19 -0.04 1.99 2.21 1fdvA1 GLU 167 HG2 -0.01 0.08 -0.04 -0.04 2.34 2.32 1fdvA1 GLU 167 HG3 -0.01 -0.04 -0.08 -0.04 2.34 2.16 1fdvA1 SER 168 H -0.01 0.35 -0.51 -0.55 8.46 7.74 1fdvA1 SER 168 HA -0.01 0.00 0.43 -0.75 4.49 4.17 1fdvA1 SER 168 HB2 -0.01 0.17 0.14 -0.04 3.95 4.21 1fdvA1 SER 168 HB3 -0.01 -0.08 -0.04 -0.04 3.93 3.76 1fdvA1 LEU 169 H -0.02 0.54 0.01 -0.55 8.37 8.36 1fdvA1 LEU 169 HA -0.03 0.08 0.54 -0.75 4.35 4.19 1fdvA1 LEU 169 HB2 -0.04 0.01 0.00 -0.04 1.64 1.57 1fdvA1 LEU 169 HB3 -0.05 -0.03 0.11 -0.04 1.64 1.62 1fdvA1 LEU 169 HG -0.02 0.39 0.15 -0.04 1.64 2.12 1fdvA1 LEU 169 HD13 -0.02 -0.03 -0.07 -0.04 0.93 0.76 1fdvA1 LEU 169 HD23 -0.03 -0.03 -0.03 -0.04 0.89 0.76 1fdvA1 ALA 170 H -0.01 0.57 -0.17 -0.55 8.40 8.24 1fdvA1 ALA 170 HA 0.00 0.03 0.34 -0.75 4.34 3.96 1fdvA1 ALA 170 HB3 0.00 0.04 0.06 -0.04 1.41 1.47 1fdvA1 VAL 171 H 0.00 0.39 -0.31 -0.55 8.24 7.77 1fdvA1 VAL 171 HA 0.02 0.04 0.49 -0.75 4.13 3.93 1fdvA1 VAL 171 HB 0.01 0.08 0.09 -0.04 2.12 2.25 1fdvA1 VAL 171 HG13 0.02 -0.02 0.03 -0.04 0.97 0.95 1fdvA1 VAL 171 HG23 0.00 0.11 0.12 -0.04 0.95 1.15 1fdvA1 LEU 172 H -0.00 0.24 -0.27 -0.55 8.37 7.79 1fdvA1 LEU 172 HA 0.05 0.06 0.61 -0.75 4.35 4.31 1fdvA1 LEU 172 HB2 -0.00 -0.06 0.08 -0.04 1.64 1.62 1fdvA1 LEU 172 HB3 -0.04 0.10 0.15 -0.04 1.64 1.80 1fdvA1 LEU 172 HG -0.10 0.05 -0.28 -0.04 1.64 1.27 1fdvA1 LEU 172 HD13 0.09 -0.01 0.05 -0.04 0.93 1.01 1fdvA1 LEU 172 HD23 -0.11 -0.02 -0.05 -0.04 0.89 0.67 1fdvA1 LEU 173 H -0.02 0.56 -0.03 -0.55 8.37 8.33 1fdvA1 LEU 173 HA -0.13 0.04 0.51 -0.75 4.35 4.02 1fdvA1 LEU 173 HB2 -0.03 -0.00 0.05 -0.04 1.64 1.62 1fdvA1 LEU 173 HB3 -0.05 0.10 0.04 -0.04 1.64 1.68 1fdvA1 LEU 173 HG -0.13 0.06 -0.04 -0.04 1.64 1.48 1fdvA1 LEU 173 HD13 -0.06 -0.04 -0.22 -0.04 0.93 0.58 1fdvA1 LEU 173 HD23 -0.30 -0.02 -0.07 -0.04 0.89 0.46 1fdvA1 LEU 174 H 0.06 0.34 -0.28 -0.55 8.37 7.94 1fdvA1 LEU 174 HA 0.10 0.01 0.41 -0.75 4.35 4.11 1fdvA1 LEU 174 HB2 0.06 0.05 0.18 -0.04 1.64 1.88 1fdvA1 LEU 174 HB3 0.07 0.07 0.13 -0.04 1.64 1.87 1fdvA1 LEU 174 HG 0.05 -0.02 -0.01 -0.04 1.64 1.63 1fdvA1 LEU 174 HD13 0.08 -0.01 -0.00 -0.04 0.93 0.96 1fdvA1 LEU 174 HD23 0.04 -0.03 0.04 -0.04 0.89 0.89 1fdvA1 PRO 175 HA 0.04 -0.01 0.29 -0.51 4.44 4.25 1fdvA1 PRO 175 HB2 -0.09 0.04 -0.08 -0.04 2.28 2.11 1fdvA1 PRO 175 HB3 -0.02 -0.07 0.12 -0.04 2.02 2.01 1fdvA1 PRO 175 HG2 0.16 0.13 -0.04 -0.04 2.03 2.25 1fdvA1 PRO 175 HG3 0.05 -0.06 0.05 -0.04 2.03 2.02 1fdvA1 PRO 175 HD2 0.12 0.18 -0.11 -0.04 3.68 3.83 1fdvA1 PRO 175 HD3 0.07 0.02 0.11 -0.04 3.65 3.80 1fdvA1 PHE 176 H 0.32 0.96 -0.29 -0.55 8.34 8.78 1fdvA1 PHE 176 HA -0.02 0.15 1.00 -0.75 4.62 5.00 1fdvA1 PHE 176 HB2 -0.04 0.00 0.16 -0.04 3.15 3.24 1fdvA1 PHE 176 HB3 -0.03 0.02 0.11 -0.04 3.06 3.13 1fdvA1 PHE 176 HD2 -0.01 0.07 -0.04 -0.04 7.28 7.26 1fdvA1 PHE 176 HE2 -0.00 -0.02 -0.03 -0.04 7.38 7.28 1fdvA1 PHE 176 HZ -0.00 -0.09 -0.03 -0.04 7.32 7.15 1fdvA1 GLY 177 H 0.05 0.48 0.16 -0.55 8.43 8.57 1fdvA1 GLY 177 HA2 -0.06 -0.06 0.30 -0.51 4.01 3.69 1fdvA1 GLY 177 HA3 -0.03 0.36 0.80 -0.51 4.01 4.63 1fdvA1 VAL 178 H -0.08 0.06 -0.13 -0.55 8.24 7.54 1fdvA1 VAL 178 HA -0.18 0.28 0.48 -0.75 4.13 3.95 1fdvA1 VAL 178 HB -0.08 -0.05 -0.00 -0.04 2.12 1.95 1fdvA1 VAL 178 HG13 -0.06 -0.05 -0.30 -0.04 0.97 0.52 1fdvA1 VAL 178 HG23 -0.02 0.02 -0.45 -0.04 0.95 0.46 1fdvA1 HIS 179 H -0.09 0.45 0.20 -0.55 8.41 8.43 1fdvA1 HIS 179 HA 0.03 0.15 0.90 -0.75 4.63 4.95 1fdvA1 HIS 179 HB2 0.03 -0.03 0.17 -0.04 3.26 3.39 1fdvA1 HIS 179 HB3 0.04 0.03 -0.07 -0.04 3.20 3.16 1fdvA1 HIS 179 HD2 0.04 -0.02 -0.13 -0.04 6.97 6.81 1fdvA1 HIS 179 HE1 0.03 -0.01 0.06 -0.04 7.75 7.79 1fdvA1 LEU 180 H 0.08 0.18 0.09 -0.55 8.37 8.17 1fdvA1 LEU 180 HA 0.04 0.24 1.00 -0.75 4.35 4.88 1fdvA1 LEU 180 HB2 0.00 0.01 -0.12 -0.04 1.64 1.49 1fdvA1 LEU 180 HB3 0.01 -0.03 0.04 -0.04 1.64 1.62 1fdvA1 LEU 180 HG 0.00 0.05 -0.02 -0.04 1.64 1.64 1fdvA1 LEU 180 HD13 -0.01 -0.01 -0.10 -0.04 0.93 0.77 1fdvA1 LEU 180 HD23 -0.01 0.00 -0.12 -0.04 0.89 0.72 1fdvA1 SER 181 H 0.02 0.38 0.20 -0.55 8.46 8.52 1fdvA1 SER 181 HA 0.03 0.23 0.80 -0.75 4.49 4.80 1fdvA1 SER 181 HB2 0.04 -0.17 -0.05 -0.04 3.95 3.73 1fdvA1 SER 181 HB3 0.28 0.01 -0.19 -0.04 3.93 3.99 1fdvA1 LEU 182 H -0.05 0.68 0.33 -0.55 8.37 8.79 1fdvA1 LEU 182 HA -0.08 0.19 0.86 -0.75 4.35 4.56 1fdvA1 LEU 182 HB2 -0.12 -0.03 0.15 -0.04 1.64 1.60 1fdvA1 LEU 182 HB3 -0.13 -0.09 -0.01 -0.04 1.64 1.37 1fdvA1 LEU 182 HG -0.05 0.00 -0.08 -0.04 1.64 1.47 1fdvA1 LEU 182 HD13 -0.07 0.00 0.02 -0.04 0.93 0.84 1fdvA1 LEU 182 HD23 -0.07 0.03 -0.19 -0.04 0.89 0.62 1fdvA1 ILE 183 H -0.18 0.83 0.34 -0.55 8.25 8.69 1fdvA1 ILE 183 HA -0.27 0.19 0.77 -0.75 4.18 4.11 1fdvA1 ILE 183 HB -0.45 -0.08 0.13 -0.04 1.89 1.45 1fdvA1 ILE 183 HG12 -0.45 0.09 -0.16 -0.04 1.49 0.93 1fdvA1 ILE 183 HG13 -1.73 -0.05 -0.11 -0.04 1.21 -0.73 1fdvA1 ILE 183 HG23 -0.63 -0.02 -0.12 -0.04 0.93 0.12 1fdvA1 ILE 183 HD13 -0.43 0.03 -0.24 -0.04 0.88 0.21 1fdvA1 GLU 184 H -0.47 0.37 0.10 -0.55 8.60 8.06 1fdvA1 GLU 184 HA -0.22 -0.14 0.39 -0.75 4.29 3.56 1fdvA1 GLU 184 HB2 -0.92 -0.03 0.04 -0.04 2.09 1.14 1fdvA1 GLU 184 HB3 -0.25 -0.03 -0.11 -0.04 1.99 1.56 1fdvA1 GLU 184 HG2 -0.57 0.09 -0.00 -0.04 2.34 1.82 1fdvA1 GLU 184 HG3 -0.70 0.03 -0.05 -0.04 2.34 1.58 1fdvA1 CYS 185 H -0.12 0.17 -0.15 -0.55 8.50 7.85 1fdvA1 CYS 185 HA -0.08 0.10 0.89 -0.75 4.58 4.74 1fdvA1 CYS 185 HB2 -0.06 -0.01 -0.00 -0.04 2.97 2.85 1fdvA1 CYS 185 HB3 -0.05 0.01 -0.03 -0.04 2.97 2.86 1fdvA1 GLY 186 H -0.07 0.13 -0.04 -0.55 8.43 7.90 1fdvA1 GLY 186 HA2 -0.37 0.01 0.65 -0.51 4.01 3.79 1fdvA1 GLY 186 HA3 -0.24 0.10 0.30 -0.51 4.01 3.65 1fdvA1 PRO 187 HA -0.11 -0.01 0.41 -0.51 4.44 4.22 1fdvA1 PRO 187 HB2 -1.18 0.03 0.01 -0.04 2.28 1.10 1fdvA1 PRO 187 HB3 -1.61 0.01 0.06 -0.04 2.02 0.44 1fdvA1 PRO 187 HG2 -0.25 0.15 -0.09 -0.04 2.03 1.79 1fdvA1 PRO 187 HG3 -0.17 0.04 0.01 -0.04 2.03 1.87 1fdvA1 PRO 187 HD2 -0.02 0.18 0.09 -0.04 3.68 3.89 1fdvA1 PRO 187 HD3 -0.29 0.07 0.15 -0.04 3.65 3.55 1fdvA1 VAL 188 H 0.16 0.11 0.25 -0.55 8.24 8.22 1fdvA1 VAL 188 HA -0.01 0.14 1.17 -0.75 4.13 4.68 1fdvA1 VAL 188 HB 0.06 -0.11 0.05 -0.04 2.12 2.08 1fdvA1 VAL 188 HG13 0.04 0.01 -0.17 -0.04 0.97 0.81 1fdvA1 VAL 188 HG23 -0.01 0.04 -0.09 -0.04 0.95 0.85 1fdvA1 HIS 189 H 0.14 0.82 0.20 -0.55 8.41 9.03 1fdvA1 HIS 189 HA 0.28 0.02 0.76 -0.75 4.63 4.93 1fdvA1 HIS 189 HB2 0.09 0.12 0.05 -0.04 3.26 3.48 1fdvA1 HIS 189 HB3 0.07 -0.01 0.12 -0.04 3.20 3.34 1fdvA1 HIS 189 HD2 0.13 -0.13 0.02 -0.04 6.97 6.94 1fdvA1 HIS 189 HE1 0.14 0.12 -0.13 -0.04 7.75 7.83 1fdvA1 THR 190 H 0.20 0.14 0.19 -0.55 8.28 8.27 1fdvA1 THR 190 HA 0.10 0.31 0.97 -0.75 4.39 5.02 1fdvA1 THR 190 HB 0.11 0.00 0.06 -0.04 4.32 4.45 1fdvA1 THR 190 HG23 0.08 -0.02 -0.17 -0.04 1.22 1.07 1fdvA1 ALA 191 H 0.04 0.10 0.17 -0.55 8.40 8.16 1fdvA1 ALA 191 HA -0.03 -0.05 0.39 -0.75 4.34 3.90 1fdvA1 ALA 191 HB3 0.01 0.13 0.07 -0.04 1.41 1.58 1fdvA1 PHE 192 H 0.16 0.01 0.00 -0.55 8.34 7.96 1fdvA1 PHE 192 HA -0.00 0.21 0.64 -0.75 4.62 4.72 1fdvA1 PHE 192 HB2 0.03 0.09 -0.04 -0.04 3.15 3.19 1fdvA1 PHE 192 HB3 0.03 -0.07 0.10 -0.04 3.06 3.07 1fdvA1 PHE 192 HD2 0.01 -0.00 -0.05 -0.04 7.28 7.21 1fdvA1 PHE 192 HE2 -0.08 -0.02 -0.28 -0.04 7.38 6.96 1fdvA1 PHE 192 HZ 0.17 0.14 -0.29 -0.04 7.32 7.30 1fdvA1 MET 193 H -0.03 -0.05 0.10 -0.55 8.47 7.94 1fdvA1 MET 193 HA -0.25 0.11 0.28 -0.75 4.52 3.91 1fdvA1 MET 193 HB2 -0.16 -0.06 0.14 -0.04 2.15 2.03 1fdvA1 MET 193 HB3 -0.20 0.08 -0.02 -0.04 2.03 1.84 1fdvA1 MET 193 HG2 -0.09 0.01 0.03 -0.04 2.63 2.54 1fdvA1 MET 193 HG3 -0.05 -0.00 -0.00 -0.04 2.56 2.46 1fdvA1 MET 193 HE3 -0.09 0.01 -0.03 -0.04 2.10 1.95 1fdvA1 GLU 194 H -0.08 -0.12 -0.33 -0.55 8.60 7.53 1fdvA1 GLU 194 HA -0.07 0.11 0.42 -0.75 4.29 3.99 1fdvA1 GLU 194 HB2 -0.05 0.03 0.11 -0.04 2.09 2.14 1fdvA1 GLU 194 HB3 -0.04 -0.09 0.14 -0.04 1.99 1.96 1fdvA1 GLU 194 HG2 -0.04 0.08 -0.48 -0.04 2.34 1.86 1fdvA1 GLU 194 HG3 -0.03 0.02 -0.07 -0.04 2.34 2.22 1fdvA1 LYS 195 H -0.09 0.20 -0.41 -0.55 8.42 7.57 1fdvA1 LYS 195 HA -0.05 0.08 0.36 -0.75 4.32 3.95 1fdvA1 LYS 195 HB2 -0.14 0.19 0.05 -0.04 1.87 1.93 1fdvA1 LYS 195 HB3 -0.08 -0.04 0.17 -0.04 1.79 1.81 1fdvA1 LYS 195 HG2 -0.02 -0.03 0.07 -0.04 1.46 1.44 1fdvA1 LYS 195 HG3 -0.03 -0.01 0.04 -0.04 1.46 1.42 1fdvA1 LYS 195 HD2 -0.02 -0.14 0.02 -0.04 1.69 1.51 1fdvA1 LYS 195 HD3 -0.03 0.15 0.10 -0.04 1.68 1.85 1fdvA1 LYS 195 HE2 0.01 -0.06 0.04 -0.04 2.99 2.94 1fdvA1 LYS 195 HE3 0.02 0.02 0.09 -0.04 2.99 3.08 1fdvA1 VAL 196 H -0.11 0.57 -0.88 -0.55 8.24 7.28 1fdvA1 VAL 196 HA -0.09 0.35 1.38 -0.75 4.13 5.01 1fdvA1 VAL 196 HB -0.13 0.11 0.08 -0.04 2.12 2.14 1fdvA1 VAL 196 HG13 -0.09 0.00 -0.04 -0.04 0.97 0.80 1fdvA1 VAL 196 HG23 -0.36 0.01 -0.22 -0.04 0.95 0.34 1fdvA1 LEU 197 H -0.02 0.26 0.09 -0.55 8.37 8.15 1fdvA1 LEU 197 HA 0.05 0.17 0.95 -0.75 4.35 4.77 1fdvA1 LEU 197 HB2 0.01 -0.01 0.21 -0.04 1.64 1.81 1fdvA1 LEU 197 HB3 0.07 0.17 -0.10 -0.04 1.64 1.74 1fdvA1 LEU 197 HG -0.00 -0.10 -0.04 -0.04 1.64 1.46 1fdvA1 LEU 197 HD13 -0.04 0.01 0.05 -0.04 0.93 0.91 1fdvA1 LEU 197 HD23 -0.01 -0.00 -0.03 -0.04 0.89 0.81 1fdvA1 GLY 198 H 0.04 0.16 0.20 -0.55 8.43 8.29 1fdvA1 GLY 198 HA2 0.04 0.07 0.35 -0.51 4.01 3.95 1fdvA1 GLY 198 HA3 0.04 0.00 0.36 -0.51 4.01 3.91 1fdvA1 SER 199 H 0.07 0.05 0.20 -0.55 8.46 8.23 1fdvA1 SER 199 HA 0.14 0.26 0.67 -0.75 4.49 4.81 1fdvA1 SER 199 HB2 0.08 -0.03 0.07 -0.04 3.95 4.03 1fdvA1 SER 199 HB3 0.06 0.11 0.11 -0.04 3.93 4.17 1fdvA1 PRO 200 HA 0.52 0.09 0.32 -0.51 4.44 4.86 1fdvA1 PRO 200 HB2 0.12 0.03 0.08 -0.04 2.28 2.47 1fdvA1 PRO 200 HB3 0.24 0.09 0.10 -0.04 2.02 2.41 1fdvA1 PRO 200 HG2 0.09 0.02 0.11 -0.04 2.03 2.21 1fdvA1 PRO 200 HG3 0.09 0.11 0.10 -0.04 2.03 2.30 1fdvA1 PRO 200 HD2 0.13 0.10 0.25 -0.04 3.68 4.12 1fdvA1 PRO 200 HD3 0.26 0.22 0.19 -0.04 3.65 4.27 1fdvA1 GLU 201 H 0.09 0.12 -0.16 -0.55 8.60 8.10 1fdvA1 GLU 201 HA 0.01 0.05 0.33 -0.75 4.29 3.93 1fdvA1 GLU 201 HB2 0.04 -0.10 0.08 -0.04 2.09 2.07 1fdvA1 GLU 201 HB3 0.02 0.06 0.03 -0.04 1.99 2.06 1fdvA1 GLU 201 HG2 0.02 0.06 0.03 -0.04 2.34 2.41 1fdvA1 GLU 201 HG3 0.02 0.02 0.06 -0.04 2.34 2.40 1fdvA1 GLU 202 H 0.07 0.05 -0.10 -0.55 8.60 8.07 1fdvA1 GLU 202 HA 0.03 0.01 0.40 -0.75 4.29 3.98 1fdvA1 GLU 202 HB2 0.07 0.06 0.23 -0.04 2.09 2.40 1fdvA1 GLU 202 HB3 0.04 0.06 0.10 -0.04 1.99 2.15 1fdvA1 GLU 202 HG2 0.02 0.03 0.10 -0.04 2.34 2.46 1fdvA1 GLU 202 HG3 0.03 -0.05 0.12 -0.04 2.34 2.40 1fdvA1 VAL 203 H 0.13 0.30 -0.15 -0.55 8.24 7.98 1fdvA1 VAL 203 HA 0.06 -0.05 0.14 -0.75 4.13 3.53 1fdvA1 VAL 203 HB 0.52 0.09 -0.03 -0.04 2.12 2.67 1fdvA1 VAL 203 HG13 0.20 -0.02 -0.13 -0.04 0.97 0.98 1fdvA1 VAL 203 HG23 0.16 -0.01 -0.14 -0.04 0.95 0.92 1fdvA1 LEU 204 H 0.15 1.13 -0.08 -0.55 8.37 9.02 1fdvA1 LEU 204 HA -0.21 -0.07 0.43 -0.75 4.35 3.74 1fdvA1 LEU 204 HB2 -0.05 0.03 -0.02 -0.04 1.64 1.56 1fdvA1 LEU 204 HB3 -0.12 -0.03 0.06 -0.04 1.64 1.52 1fdvA1 LEU 204 HG -0.49 -0.07 -0.10 -0.04 1.64 0.94 1fdvA1 LEU 204 HD13 -0.19 -0.02 -0.04 -0.04 0.93 0.64 1fdvA1 LEU 204 HD23 -1.02 -0.01 -0.00 -0.04 0.89 -0.18 1fdvA1 ASP 205 H -0.00 0.74 0.21 -0.55 8.40 8.81 1fdvA1 ASP 205 HA -0.02 -0.04 0.33 -0.75 4.63 4.14 1fdvA1 ASP 205 HB2 0.01 0.01 0.07 -0.04 2.71 2.75 1fdvA1 ASP 205 HB3 -0.00 -0.07 0.07 -0.04 2.70 2.66 1fdvA1 ARG 206 H 0.03 0.70 -0.07 -0.55 8.46 8.56 1fdvA1 ARG 206 HA 0.02 -0.00 0.39 -0.75 4.34 3.99 1fdvA1 ARG 206 HB2 0.03 0.05 -0.07 -0.04 1.90 1.87 1fdvA1 ARG 206 HB3 0.01 -0.11 0.04 -0.04 1.80 1.70 1fdvA1 ARG 206 HG2 0.01 -0.02 0.06 -0.04 1.67 1.67 1fdvA1 ARG 206 HG3 0.02 -0.05 0.04 -0.04 1.67 1.63 1fdvA1 ARG 206 HD2 0.02 -0.14 -0.03 -0.04 3.22 3.03 1fdvA1 ARG 206 HD3 0.01 0.00 -0.05 -0.04 3.22 3.14 1fdvA1 THR 207 H 0.05 0.62 -0.28 -0.55 8.28 8.12 1fdvA1 THR 207 HA 0.05 0.11 0.90 -0.75 4.39 4.71 1fdvA1 THR 207 HB 0.08 -0.04 -0.24 -0.04 4.32 4.07 1fdvA1 THR 207 HG23 0.23 0.19 -0.20 -0.04 1.22 1.40 1fdvA1 ASP 208 H 0.10 0.03 0.18 -0.55 8.40 8.16 1fdvA1 ASP 208 HA 0.05 0.20 0.48 -0.75 4.63 4.61 1fdvA1 ASP 208 HB2 0.08 -0.12 0.15 -0.04 2.71 2.78 1fdvA1 ASP 208 HB3 0.06 0.14 0.16 -0.04 2.70 3.02 1fdvA1 ILE 209 H 0.03 0.20 0.23 -0.55 8.25 8.16 1fdvA1 ILE 209 HA 0.18 0.17 0.43 -0.75 4.18 4.21 1fdvA1 ILE 209 HB -0.04 -0.02 0.19 -0.04 1.89 1.98 1fdvA1 ILE 209 HG12 -0.01 0.03 0.04 -0.04 1.49 1.52 1fdvA1 ILE 209 HG13 -0.01 0.03 0.08 -0.04 1.21 1.27 1fdvA1 ILE 209 HG23 0.03 0.01 -0.16 -0.04 0.93 0.77 1fdvA1 ILE 209 HD13 -0.05 0.02 0.06 -0.04 0.88 0.88 1fdvA1 HIS 210 H 0.09 0.09 -0.03 -0.55 8.41 8.01 1fdvA1 HIS 210 HA 0.17 0.15 0.45 -0.75 4.63 4.65 1fdvA1 HIS 210 HB2 0.10 -0.12 0.12 -0.04 3.26 3.33 1fdvA1 HIS 210 HB3 0.11 0.08 -0.03 -0.04 3.20 3.31 1fdvA1 HIS 210 HD2 0.04 0.01 0.04 -0.04 6.97 7.01 1fdvA1 HIS 210 HE1 0.02 0.05 0.01 -0.04 7.75 7.79 1fdvA1 THR 211 H 0.29 0.05 -0.19 -0.55 8.28 7.89 1fdvA1 THR 211 HA 0.28 0.05 0.40 -0.75 4.39 4.37 1fdvA1 THR 211 HB 0.22 0.15 0.06 -0.04 4.32 4.70 1fdvA1 THR 211 HG23 0.24 -0.01 0.01 -0.04 1.22 1.42 1fdvA1 PHE 212 H 0.38 0.77 -0.13 -0.55 8.34 8.80 1fdvA1 PHE 212 HA 0.23 -0.02 0.30 -0.75 4.62 4.38 1fdvA1 PHE 212 HB2 0.14 0.16 -0.05 -0.04 3.15 3.37 1fdvA1 PHE 212 HB3 0.17 0.04 0.15 -0.04 3.06 3.39 1fdvA1 PHE 212 HD2 0.19 0.06 -0.18 -0.04 7.28 7.31 1fdvA1 PHE 212 HE2 0.17 -0.02 -0.04 -0.04 7.38 7.45 1fdvA1 PHE 212 HZ -0.10 -0.04 -0.02 -0.04 7.32 7.12 1fdvA1 HIS 213 H 0.43 0.39 -0.49 -0.55 8.41 8.20 1fdvA1 HIS 213 HA 0.07 -0.01 0.47 -0.75 4.63 4.40 1fdvA1 HIS 213 HB2 0.22 -0.01 0.15 -0.04 3.26 3.58 1fdvA1 HIS 213 HB3 0.23 0.34 0.30 -0.04 3.20 4.02 1fdvA1 HIS 213 HD2 0.15 -0.00 -0.07 -0.04 6.97 6.99 1fdvA1 HIS 213 HE1 0.07 0.00 -0.00 -0.04 7.75 7.78 1fdvA1 ARG 214 H 0.26 0.39 0.03 -0.55 8.46 8.59 1fdvA1 ARG 214 HA 0.11 0.08 0.51 -0.75 4.34 4.29 1fdvA1 ARG 214 HB2 0.59 0.01 0.13 -0.04 1.90 2.59 1fdvA1 ARG 214 HB3 0.69 -0.03 0.03 -0.04 1.80 2.45 1fdvA1 ARG 214 HG2 0.29 0.36 0.10 -0.04 1.67 2.38 1fdvA1 ARG 214 HG3 0.16 -0.10 -0.03 -0.04 1.67 1.66 1fdvA1 ARG 214 HD2 0.26 0.02 0.05 -0.04 3.22 3.50 1fdvA1 ARG 214 HD3 0.31 0.02 -0.02 -0.04 3.22 3.49 1fdvA1 PHE 215 H 0.08 0.59 -0.16 -0.55 8.34 8.31 1fdvA1 PHE 215 HA -1.31 -0.02 0.52 -0.75 4.62 3.05 1fdvA1 PHE 215 HB2 -0.70 -0.05 0.08 -0.04 3.15 2.45 1fdvA1 PHE 215 HB3 -0.45 0.23 0.15 -0.04 3.06 2.96 1fdvA1 PHE 215 HD2 -0.85 0.02 -0.00 -0.04 7.28 6.41 1fdvA1 PHE 215 HE2 -0.25 0.00 -0.10 -0.04 7.38 6.99 1fdvA1 PHE 215 HZ -0.19 0.04 -0.09 -0.04 7.32 7.04 1fdvA1 TYR 216 H -0.19 0.42 -0.07 -0.55 8.29 7.89 1fdvA1 TYR 216 HA -0.54 -0.02 0.31 -0.75 4.56 3.56 1fdvA1 TYR 216 HB2 -0.30 0.12 0.12 -0.04 3.06 2.95 1fdvA1 TYR 216 HB3 -0.24 -0.01 0.05 -0.04 2.98 2.75 1fdvA1 TYR 216 HD2 -0.51 0.14 0.07 -0.04 7.15 6.81 1fdvA1 TYR 216 HE2 -0.24 0.01 -0.00 -0.04 6.85 6.57 1fdvA1 GLN 217 H -0.21 0.28 -0.48 -0.55 8.47 7.51 1fdvA1 GLN 217 HA -0.13 0.02 0.49 -0.75 4.36 3.99 1fdvA1 GLN 217 HB2 -0.24 0.01 0.14 -0.04 2.15 2.02 1fdvA1 GLN 217 HB3 -0.12 0.10 0.25 -0.04 2.02 2.20 1fdvA1 GLN 217 HG2 -0.12 0.08 0.02 -0.04 2.40 2.34 1fdvA1 GLN 217 HG3 -0.07 -0.03 0.07 -0.04 2.39 2.31 1fdvA1 GLN 217 HE21 0.16 0.01 0.02 -0.04 6.97 7.12 1fdvA1 GLN 217 HE22 0.05 -0.03 0.00 -0.04 7.69 7.68 1fdvA1 TYR 218 H -0.16 0.59 -0.00 -0.55 8.29 8.17 1fdvA1 TYR 218 HA -0.35 0.12 0.32 -0.75 4.56 3.90 1fdvA1 TYR 218 HB2 -0.26 -0.01 0.05 -0.04 3.06 2.80 1fdvA1 TYR 218 HB3 -0.33 0.06 0.19 -0.04 2.98 2.86 1fdvA1 TYR 218 HD2 -0.19 0.02 -0.07 -0.04 7.15 6.87 1fdvA1 TYR 218 HE2 0.05 -0.05 -0.08 -0.04 6.85 6.73 1fdvA1 LEU 219 H -0.32 0.80 -0.02 -0.55 8.37 8.27 1fdvA1 LEU 219 HA -0.41 -0.08 0.39 -0.75 4.35 3.49 1fdvA1 LEU 219 HB2 -0.54 0.07 0.17 -0.04 1.64 1.29 1fdvA1 LEU 219 HB3 -0.38 -0.04 -0.03 -0.04 1.64 1.15 1fdvA1 LEU 219 HG -1.32 0.10 -0.06 -0.04 1.64 0.33 1fdvA1 LEU 219 HD13 -1.75 -0.02 -0.12 -0.04 0.93 -1.00 1fdvA1 LEU 219 HD23 -0.27 -0.03 -0.02 -0.04 0.89 0.53 1fdvA1 ALA 220 H -0.21 0.84 -0.18 -0.55 8.40 8.30 1fdvA1 ALA 220 HA -0.12 -0.05 0.50 -0.75 4.34 3.92 1fdvA1 ALA 220 HB3 -0.09 0.00 0.14 -0.04 1.41 1.43 1fdvA1 LEU 221 H -0.23 0.65 -0.06 -0.55 8.37 8.18 1fdvA1 LEU 221 HA -0.13 -0.01 0.41 -0.75 4.35 3.86 1fdvA1 LEU 221 HB2 -0.19 0.11 0.19 -0.04 1.64 1.71 1fdvA1 LEU 221 HB3 -0.29 0.05 0.27 -0.04 1.64 1.62 1fdvA1 LEU 221 HG -0.16 0.15 0.09 -0.04 1.64 1.68 1fdvA1 LEU 221 HD13 -0.14 -0.06 -0.31 -0.04 0.93 0.38 1fdvA1 LEU 221 HD23 -0.10 -0.03 0.04 -0.04 0.89 0.76 1fdvA1 SER 222 H -0.51 1.05 0.08 -0.55 8.46 8.54 1fdvA1 SER 222 HA -0.16 -0.05 0.45 -0.75 4.49 3.98 1fdvA1 SER 222 HB2 -0.38 0.00 0.08 -0.04 3.95 3.61 1fdvA1 SER 222 HB3 -0.32 -0.12 0.04 -0.04 3.93 3.49 1fdvA1 LYS 223 H -0.16 0.65 -0.14 -0.55 8.42 8.22 1fdvA1 LYS 223 HA 0.06 -0.11 0.35 -0.75 4.32 3.86 1fdvA1 LYS 223 HB2 -0.08 0.24 0.21 -0.04 1.87 2.20 1fdvA1 LYS 223 HB3 -0.02 -0.02 0.02 -0.04 1.79 1.73 1fdvA1 LYS 223 HG2 -0.06 -0.00 0.03 -0.04 1.46 1.38 1fdvA1 LYS 223 HG3 -0.04 -0.09 0.05 -0.04 1.46 1.33 1fdvA1 LYS 223 HD2 -0.09 -0.14 -0.00 -0.04 1.69 1.41 1fdvA1 LYS 223 HD3 -0.15 0.43 0.12 -0.04 1.68 2.04 1fdvA1 LYS 223 HE2 -0.10 -0.07 -0.01 -0.04 2.99 2.77 1fdvA1 LYS 223 HE3 -0.12 -0.05 -0.01 -0.04 2.99 2.77 1fdvA1 GLN 224 H -0.05 0.50 -0.18 -0.55 8.47 8.19 1fdvA1 GLN 224 HA 0.00 -0.04 0.33 -0.75 4.36 3.89 1fdvA1 GLN 224 HB2 -0.05 0.09 0.16 -0.04 2.15 2.32 1fdvA1 GLN 224 HB3 -0.05 0.07 0.15 -0.04 2.02 2.14 1fdvA1 GLN 224 HG2 -0.03 0.00 -0.02 -0.04 2.40 2.30 1fdvA1 GLN 224 HG3 -0.02 -0.05 0.04 -0.04 2.39 2.33 1fdvA1 GLN 224 HE21 -0.02 -0.02 -0.00 -0.04 6.97 6.89 1fdvA1 GLN 224 HE22 -0.01 -0.03 -0.00 -0.04 7.69 7.61 1fdvA1 VAL 225 H -0.05 0.61 -0.07 -0.55 8.24 8.18 1fdvA1 VAL 225 HA -0.06 -0.02 0.23 -0.75 4.13 3.53 1fdvA1 VAL 225 HB -0.01 0.18 0.24 -0.04 2.12 2.49 1fdvA1 VAL 225 HG13 -0.05 -0.05 -0.20 -0.04 0.97 0.63 1fdvA1 VAL 225 HG23 -0.06 0.08 0.03 -0.04 0.95 0.96 1fdvA1 PHE 226 H 0.13 0.89 -0.05 -0.55 8.34 8.74 1fdvA1 PHE 226 HA -0.06 -0.14 0.38 -0.75 4.62 4.05 1fdvA1 PHE 226 HB2 0.00 0.10 0.17 -0.04 3.15 3.38 1fdvA1 PHE 226 HB3 0.13 -0.03 0.11 -0.04 3.06 3.23 1fdvA1 PHE 226 HD2 -0.20 0.08 -0.06 -0.04 7.28 7.05 1fdvA1 PHE 226 HE2 -0.04 0.01 -0.23 -0.04 7.38 7.08 1fdvA1 PHE 226 HZ 0.05 -0.06 0.11 -0.04 7.32 7.37 1fdvA1 ARG 227 H 0.20 0.72 0.11 -0.55 8.46 8.94 1fdvA1 ARG 227 HA 0.29 -0.07 0.33 -0.75 4.34 4.13 1fdvA1 ARG 227 HB2 0.06 0.08 0.03 -0.04 1.90 2.03 1fdvA1 ARG 227 HB3 0.09 -0.06 0.12 -0.04 1.80 1.91 1fdvA1 ARG 227 HG2 0.19 -0.13 0.09 -0.04 1.67 1.78 1fdvA1 ARG 227 HG3 0.08 0.07 -0.10 -0.04 1.67 1.68 1fdvA1 ARG 227 HD2 0.05 -0.07 0.01 -0.04 3.22 3.16 1fdvA1 ARG 227 HD3 0.03 -0.02 -0.02 -0.04 3.22 3.17 1fdvA1 GLU 228 H 0.01 0.54 -0.51 -0.55 8.60 8.09 1fdvA1 GLU 228 HA 0.01 0.06 0.82 -0.75 4.29 4.43 1fdvA1 GLU 228 HB2 -0.02 -0.00 0.00 -0.04 2.09 2.03 1fdvA1 GLU 228 HB3 -0.04 0.07 -0.02 -0.04 1.99 1.95 1fdvA1 GLU 228 HG2 -0.05 -0.07 -0.02 -0.04 2.34 2.17 1fdvA1 GLU 228 HG3 -0.02 -0.01 0.19 -0.04 2.34 2.45 1fdvA1 ALA 229 H -0.11 0.46 0.23 -0.55 8.40 8.44 1fdvA1 ALA 229 HA -0.05 0.13 0.76 -0.75 4.34 4.41 1fdvA1 ALA 229 HB3 -0.06 -0.04 -0.10 -0.04 1.41 1.16 1fdvA1 ALA 230 H -0.29 0.47 0.30 -0.55 8.40 8.33 1fdvA1 ALA 230 HA -0.40 0.18 0.38 -0.75 4.34 3.75 1fdvA1 ALA 230 HB3 -0.75 -0.06 -0.10 -0.04 1.41 0.45 1fdvA1 GLN 231 H -0.10 0.34 0.39 -0.55 8.47 8.56 1fdvA1 GLN 231 HA -0.02 0.32 0.99 -0.75 4.36 4.90 1fdvA1 GLN 231 HB2 -0.02 -0.08 -0.02 -0.04 2.15 1.99 1fdvA1 GLN 231 HB3 -0.01 -0.09 0.11 -0.04 2.02 2.00 1fdvA1 GLN 231 HG2 -0.01 0.06 0.05 -0.04 2.40 2.46 1fdvA1 GLN 231 HG3 -0.03 0.06 -0.05 -0.04 2.39 2.34 1fdvA1 GLN 231 HE21 0.01 0.24 0.06 -0.04 6.97 7.23 1fdvA1 GLN 231 HE22 0.00 -0.07 0.03 -0.04 7.69 7.61 1fdvA1 ASN 232 H 0.00 0.19 0.17 -0.55 8.53 8.35 1fdvA1 ASN 232 HA 0.03 0.24 0.74 -0.75 4.76 5.02 1fdvA1 ASN 232 HB2 -0.02 0.02 0.15 -0.04 2.88 2.99 1fdvA1 ASN 232 HB3 -0.06 -0.05 0.10 -0.04 2.79 2.73 1fdvA1 ASN 232 HD21 0.03 0.07 -0.01 -0.04 7.03 7.09 1fdvA1 ASN 232 HD22 0.01 -0.00 0.03 -0.04 7.74 7.73 1fdvA1 PRO 233 HA -0.03 0.03 0.29 -0.51 4.44 4.21 1fdvA1 PRO 233 HB2 -0.60 0.10 -0.11 -0.04 2.28 1.63 1fdvA1 PRO 233 HB3 0.02 -0.09 -0.12 -0.04 2.02 1.78 1fdvA1 PRO 233 HG2 -0.20 0.09 0.09 -0.04 2.03 1.96 1fdvA1 PRO 233 HG3 0.01 0.08 0.04 -0.04 2.03 2.13 1fdvA1 PRO 233 HD2 -0.10 0.13 0.25 -0.04 3.68 3.92 1fdvA1 PRO 233 HD3 0.03 0.27 0.32 -0.04 3.65 4.22 1fdvA1 GLU 234 H -0.23 0.12 -0.34 -0.55 8.60 7.61 1fdvA1 GLU 234 HA -0.07 0.11 0.41 -0.75 4.29 3.99 1fdvA1 GLU 234 HB2 -0.12 -0.05 0.02 -0.04 2.09 1.90 1fdvA1 GLU 234 HB3 -0.05 0.09 -0.09 -0.04 1.99 1.91 1fdvA1 GLU 234 HG2 -0.14 -0.08 -0.06 -0.04 2.34 2.01 1fdvA1 GLU 234 HG3 -0.04 0.06 -0.03 -0.04 2.34 2.29 1fdvA1 GLU 235 H -0.04 0.38 -0.27 -0.55 8.60 8.12 1fdvA1 GLU 235 HA -0.00 0.12 0.33 -0.75 4.29 3.98 1fdvA1 GLU 235 HB2 -0.01 0.06 0.20 -0.04 2.09 2.30 1fdvA1 GLU 235 HB3 0.00 0.08 -0.02 -0.04 1.99 2.01 1fdvA1 GLU 235 HG2 -0.00 0.08 0.05 -0.04 2.34 2.43 1fdvA1 GLU 235 HG3 -0.01 -0.06 0.06 -0.04 2.34 2.30 1fdvA1 VAL 236 H 0.01 0.29 -0.10 -0.55 8.24 7.88 1fdvA1 VAL 236 HA 0.05 0.04 0.35 -0.75 4.13 3.82 1fdvA1 VAL 236 HB 0.04 0.03 0.08 -0.04 2.12 2.23 1fdvA1 VAL 236 HG13 0.18 0.01 -0.08 -0.04 0.97 1.04 1fdvA1 VAL 236 HG23 0.01 -0.01 -0.05 -0.04 0.95 0.86 1fdvA1 ALA 237 H 0.03 0.51 -0.29 -0.55 8.40 8.10 1fdvA1 ALA 237 HA -0.01 -0.04 0.25 -0.75 4.34 3.79 1fdvA1 ALA 237 HB3 -0.01 0.11 0.05 -0.04 1.41 1.52 1fdvA1 GLU 238 H 0.02 0.43 -0.22 -0.55 8.60 8.29 1fdvA1 GLU 238 HA 0.01 -0.04 0.27 -0.75 4.29 3.78 1fdvA1 GLU 238 HB2 0.01 0.09 0.20 -0.04 2.09 2.34 1fdvA1 GLU 238 HB3 0.01 -0.01 0.02 -0.04 1.99 1.97 1fdvA1 GLU 238 HG2 0.01 -0.03 0.02 -0.04 2.34 2.30 1fdvA1 GLU 238 HG3 0.01 -0.03 0.05 -0.04 2.34 2.33 1fdvA1 VAL 239 H 0.05 0.39 -0.38 -0.55 8.24 7.76 1fdvA1 VAL 239 HA -0.06 -0.01 0.55 -0.75 4.13 3.86 1fdvA1 VAL 239 HB -0.13 -0.02 0.07 -0.04 2.12 2.00 1fdvA1 VAL 239 HG13 -0.08 -0.01 -0.16 -0.04 0.97 0.69 1fdvA1 VAL 239 HG23 -0.01 0.02 -0.01 -0.04 0.95 0.92 1fdvA1 PHE 240 H 0.32 0.35 0.03 -0.55 8.34 8.50 1fdvA1 PHE 240 HA -0.16 -0.03 0.20 -0.75 4.62 3.87 1fdvA1 PHE 240 HB2 -0.11 0.08 0.10 -0.04 3.15 3.17 1fdvA1 PHE 240 HB3 -0.12 0.00 -0.11 -0.04 3.06 2.79 1fdvA1 PHE 240 HD2 -0.09 0.19 -0.03 -0.04 7.28 7.31 1fdvA1 PHE 240 HE2 -0.07 -0.06 -0.19 -0.04 7.38 7.01 1fdvA1 PHE 240 HZ -0.08 -0.05 -0.06 -0.04 7.32 7.10 1fdvA1 LEU 241 H 0.10 0.35 -0.29 -0.55 8.37 7.98 1fdvA1 LEU 241 HA -0.03 -0.01 0.29 -0.75 4.35 3.85 1fdvA1 LEU 241 HB2 0.01 0.03 -0.03 -0.04 1.64 1.61 1fdvA1 LEU 241 HB3 -0.01 0.04 0.01 -0.04 1.64 1.64 1fdvA1 LEU 241 HG -0.06 -0.04 -0.10 -0.04 1.64 1.39 1fdvA1 LEU 241 HD13 0.01 -0.01 -0.07 -0.04 0.93 0.81 1fdvA1 LEU 241 HD23 -0.06 -0.00 -0.05 -0.04 0.89 0.73 1fdvA1 THR 242 H -0.06 0.61 0.01 -0.55 8.28 8.29 1fdvA1 THR 242 HA -0.04 0.01 0.48 -0.75 4.39 4.09 1fdvA1 THR 242 HB -0.07 0.03 0.17 -0.04 4.32 4.42 1fdvA1 THR 242 HG23 -0.01 -0.02 -0.08 -0.04 1.22 1.08 1fdvA1 ALA 243 H -0.43 0.41 -0.04 -0.55 8.40 7.80 1fdvA1 ALA 243 HA -0.81 -0.08 0.26 -0.75 4.34 2.96 1fdvA1 ALA 243 HB3 -1.14 -0.00 -0.01 -0.04 1.41 0.22 1fdvA1 LEU 244 H -0.18 0.82 -0.24 -0.55 8.37 8.23 1fdvA1 LEU 244 HA -0.03 -0.06 0.24 -0.75 4.35 3.73 1fdvA1 LEU 244 HB2 -0.03 -0.00 -0.16 -0.04 1.64 1.41 1fdvA1 LEU 244 HB3 -0.02 0.26 0.14 -0.04 1.64 1.98 1fdvA1 LEU 244 HG 0.07 -0.01 -0.18 -0.04 1.64 1.48 1fdvA1 LEU 244 HD13 0.05 0.00 -0.07 -0.04 0.93 0.86 1fdvA1 LEU 244 HD23 -0.06 -0.06 -0.18 -0.04 0.89 0.55 1fdvA1 ARG 245 H -0.04 0.50 -0.13 -0.55 8.46 8.24 1fdvA1 ARG 245 HA 0.04 -0.05 0.39 -0.75 4.34 3.97 1fdvA1 ARG 245 HB2 -0.01 0.02 0.15 -0.04 1.90 2.02 1fdvA1 ARG 245 HB3 0.02 -0.12 -0.03 -0.04 1.80 1.63 1fdvA1 ARG 245 HG2 0.06 -0.09 -0.02 -0.04 1.67 1.58 1fdvA1 ARG 245 HG3 0.02 0.45 0.04 -0.04 1.67 2.13 1fdvA1 ARG 245 HD2 0.02 -0.05 -0.05 -0.04 3.22 3.10 1fdvA1 ARG 245 HD3 0.04 -0.07 -0.08 -0.04 3.22 3.08 1fdvA1 ALA 246 H -0.05 0.62 0.03 -0.55 8.40 8.45 1fdvA1 ALA 246 HA 0.01 -0.07 0.37 -0.75 4.34 3.90 1fdvA1 ALA 246 HB3 0.04 -0.02 0.01 -0.04 1.41 1.40 1fdvA1 PRO 247 HA -0.02 0.23 0.42 -0.51 4.44 4.56 1fdvA1 PRO 247 HB2 -0.01 -0.01 -0.02 -0.04 2.28 2.20 1fdvA1 PRO 247 HB3 0.00 0.02 0.10 -0.04 2.02 2.11 1fdvA1 PRO 247 HG2 -0.01 -0.01 0.01 -0.04 2.03 1.99 1fdvA1 PRO 247 HG3 0.00 -0.02 0.06 -0.04 2.03 2.03 1fdvA1 PRO 247 HD2 0.01 0.01 0.15 -0.04 3.68 3.80 1fdvA1 PRO 247 HD3 0.00 0.15 0.17 -0.04 3.65 3.93 1fdvA1 LYS 248 H -0.04 0.04 -0.34 -0.55 8.42 7.52 1fdvA1 LYS 248 HA -0.24 0.00 0.51 -0.75 4.32 3.84 1fdvA1 LYS 248 HB2 -0.04 -0.10 -0.09 -0.04 1.87 1.60 1fdvA1 LYS 248 HB3 -0.04 -0.08 0.11 -0.04 1.79 1.73 1fdvA1 LYS 248 HG2 -0.06 0.17 0.15 -0.04 1.46 1.68 1fdvA1 LYS 248 HG3 -0.02 -0.11 0.04 -0.04 1.46 1.33 1fdvA1 LYS 248 HD2 -0.42 0.00 0.11 -0.04 1.69 1.34 1fdvA1 LYS 248 HD3 -0.10 0.02 0.05 -0.04 1.68 1.61 1fdvA1 LYS 248 HE2 0.03 -0.01 -0.04 -0.04 2.99 2.93 1fdvA1 LYS 248 HE3 -0.02 -0.13 -0.05 -0.04 2.99 2.76 1fdvA1 PRO 249 HA 0.11 -0.07 0.44 -0.51 4.44 4.41 1fdvA1 PRO 249 HB2 0.12 0.07 -0.20 -0.04 2.28 2.23 1fdvA1 PRO 249 HB3 0.11 0.07 -0.03 -0.04 2.02 2.13 1fdvA1 PRO 249 HG2 -0.09 -0.03 -0.06 -0.04 2.03 1.81 1fdvA1 PRO 249 HG3 -0.06 0.31 -0.06 -0.04 2.03 2.18 1fdvA1 PRO 249 HD2 -0.66 0.10 -0.00 -0.04 3.68 3.08 1fdvA1 PRO 249 HD3 -0.25 0.21 -0.48 -0.04 3.65 3.08 1fdvA1 THR 250 H -0.02 0.02 0.10 -0.55 8.28 7.84 1fdvA1 THR 250 HA -0.06 0.17 0.45 -0.75 4.39 4.20 1fdvA1 THR 250 HB -0.18 -0.25 0.24 -0.04 4.32 4.09 1fdvA1 THR 250 HG23 -0.10 0.01 0.06 -0.04 1.22 1.16 1fdvA1 LEU 251 H -0.08 0.06 0.20 -0.55 8.37 8.00 1fdvA1 LEU 251 HA -0.01 0.38 0.66 -0.75 4.35 4.63 1fdvA1 LEU 251 HB2 -0.02 0.06 0.13 -0.04 1.64 1.77 1fdvA1 LEU 251 HB3 -0.05 -0.08 0.11 -0.04 1.64 1.58 1fdvA1 LEU 251 HG -0.05 -0.09 -0.08 -0.04 1.64 1.38 1fdvA1 LEU 251 HD13 -0.01 -0.00 -0.05 -0.04 0.93 0.82 1fdvA1 LEU 251 HD23 -0.02 -0.01 0.02 -0.04 0.89 0.83 1fdvA1 ARG 252 H -0.17 0.06 0.01 -0.55 8.46 7.80 1fdvA1 ARG 252 HA -0.17 0.45 1.06 -0.75 4.34 4.94 1fdvA1 ARG 252 HB2 -0.02 -0.04 -0.01 -0.04 1.90 1.80 1fdvA1 ARG 252 HB3 -0.29 -0.05 -0.00 -0.04 1.80 1.42 1fdvA1 ARG 252 HG2 -0.09 0.12 -0.33 -0.04 1.67 1.32 1fdvA1 ARG 252 HG3 -0.04 -0.04 -0.14 -0.04 1.67 1.41 1fdvA1 ARG 252 HD2 0.09 -0.01 -0.06 -0.04 3.22 3.20 1fdvA1 ARG 252 HD3 -0.08 -0.05 -0.06 -0.04 3.22 2.99 1fdvA1 TYR 253 H -0.24 0.43 0.28 -0.55 8.29 8.20 1fdvA1 TYR 253 HA -0.07 0.12 0.75 -0.75 4.56 4.61 1fdvA1 TYR 253 HB2 -0.26 0.02 0.02 -0.04 3.06 2.81 1fdvA1 TYR 253 HB3 -0.18 0.00 -0.07 -0.04 2.98 2.69 1fdvA1 TYR 253 HD2 -0.10 0.01 -0.20 -0.04 7.15 6.82 1fdvA1 TYR 253 HE2 -0.05 0.11 -0.11 -0.04 6.85 6.76 1fdvA1 PHE 254 H 0.18 0.17 0.07 -0.55 8.34 8.21 1fdvA1 PHE 254 HA -0.04 0.22 1.06 -0.75 4.62 5.11 1fdvA1 PHE 254 HB2 -0.03 0.02 0.02 -0.04 3.15 3.12 1fdvA1 PHE 254 HB3 -0.02 0.04 -0.07 -0.04 3.06 2.97 1fdvA1 PHE 254 HD2 -0.07 -0.00 -0.13 -0.04 7.28 7.04 1fdvA1 PHE 254 HE2 -0.08 -0.01 -0.13 -0.04 7.38 7.12 1fdvA1 PHE 254 HZ -0.08 0.03 -0.09 -0.04 7.32 7.14 1fdvA1 THR 255 H -0.04 0.46 0.20 -0.55 8.28 8.34 1fdvA1 THR 255 HA -0.00 0.20 0.57 -0.75 4.39 4.40 1fdvA1 THR 255 HB -0.01 -0.03 0.11 -0.04 4.32 4.36 1fdvA1 THR 255 HG23 -0.07 0.05 -0.06 -0.04 1.22 1.10 1fdvA1 THR 256 H 0.15 0.16 -0.28 -0.55 8.28 7.76 1fdvA1 THR 256 HA 0.06 0.18 0.56 -0.75 4.39 4.44 1fdvA1 THR 256 HB 0.05 0.24 -0.11 -0.04 4.32 4.44 1fdvA1 THR 256 HG23 0.08 -0.03 -0.09 -0.04 1.22 1.14 1fdvA1 GLU 257 H 0.04 0.27 0.09 -0.55 8.60 8.46 1fdvA1 GLU 257 HA -0.03 0.15 0.58 -0.75 4.29 4.24 1fdvA1 GLU 257 HB2 -0.00 0.05 0.06 -0.04 2.09 2.16 1fdvA1 GLU 257 HB3 -0.03 0.02 0.12 -0.04 1.99 2.05 1fdvA1 GLU 257 HG2 -0.04 0.01 -0.02 -0.04 2.34 2.25 1fdvA1 GLU 257 HG3 0.01 -0.01 -0.04 -0.04 2.34 2.26 1fdvA1 ARG 258 H 0.08 0.01 -0.34 -0.55 8.46 7.65 1fdvA1 ARG 258 HA 0.03 0.09 0.18 -0.75 4.34 3.89 1fdvA1 ARG 258 HB2 0.13 0.00 0.08 -0.04 1.90 2.07 1fdvA1 ARG 258 HB3 0.32 -0.02 -0.01 -0.04 1.80 2.05 1fdvA1 ARG 258 HG2 -0.08 0.01 -0.02 -0.04 1.67 1.54 1fdvA1 ARG 258 HG3 -0.00 -0.02 0.06 -0.04 1.67 1.66 1fdvA1 ARG 258 HD2 -0.02 0.00 0.01 -0.04 3.22 3.17 1fdvA1 ARG 258 HD3 -0.05 0.04 0.02 -0.04 3.22 3.18 1fdvA1 PHE 259 H 0.43 0.07 -0.17 -0.55 8.34 8.12 1fdvA1 PHE 259 HA -0.01 0.14 0.42 -0.75 4.62 4.42 1fdvA1 PHE 259 HB2 0.03 0.01 0.03 -0.04 3.15 3.18 1fdvA1 PHE 259 HB3 0.03 -0.03 0.09 -0.04 3.06 3.11 1fdvA1 PHE 259 HD2 0.03 -0.06 -0.03 -0.04 7.28 7.18 1fdvA1 PHE 259 HE2 -0.01 0.05 -0.04 -0.04 7.38 7.35 1fdvA1 PHE 259 HZ -0.05 0.03 -0.03 -0.04 7.32 7.23 1fdvA1 LEU 260 H 0.02 0.34 -0.50 -0.55 8.37 7.68 1fdvA1 LEU 260 HA -0.13 -0.10 0.09 -0.75 4.35 3.45 1fdvA1 LEU 260 HB2 -0.08 0.29 0.18 -0.04 1.64 1.99 1fdvA1 LEU 260 HB3 -0.11 0.00 -0.05 -0.04 1.64 1.44 1fdvA1 LEU 260 HG -0.34 -0.00 -0.00 -0.04 1.64 1.26 1fdvA1 LEU 260 HD13 -0.61 -0.03 0.00 -0.04 0.93 0.25 1fdvA1 LEU 260 HD23 -0.18 -0.02 0.00 -0.04 0.89 0.66 1fdvA1 PRO 261 HA -0.02 0.06 0.36 -0.51 4.44 4.33 1fdvA1 PRO 261 HB2 -0.01 0.00 0.02 -0.04 2.28 2.25 1fdvA1 PRO 261 HB3 -0.02 0.05 0.09 -0.04 2.02 2.10 1fdvA1 PRO 261 HG2 -0.02 -0.16 0.07 -0.04 2.03 1.88 1fdvA1 PRO 261 HG3 -0.04 0.11 0.06 -0.04 2.03 2.12 1fdvA1 PRO 261 HD2 -0.01 0.22 -0.47 -0.04 3.68 3.39 1fdvA1 PRO 261 HD3 -0.03 0.10 0.06 -0.04 3.65 3.74 1fdvA1 LEU 262 H 0.02 0.23 0.02 -0.55 8.37 8.09 1fdvA1 LEU 262 HA 0.09 -0.04 0.41 -0.75 4.35 4.05 1fdvA1 LEU 262 HB2 0.06 0.05 0.19 -0.04 1.64 1.89 1fdvA1 LEU 262 HB3 0.18 0.00 0.10 -0.04 1.64 1.88 1fdvA1 LEU 262 HG 0.26 -0.04 0.01 -0.04 1.64 1.83 1fdvA1 LEU 262 HD13 0.05 -0.01 0.01 -0.04 0.93 0.95 1fdvA1 LEU 262 HD23 0.11 0.00 -0.01 -0.04 0.89 0.95 1fdvA1 LEU 263 H 0.06 0.38 -0.32 -0.55 8.37 7.94 1fdvA1 LEU 263 HA 0.01 -0.05 0.04 -0.75 4.35 3.60 1fdvA1 LEU 263 HB2 0.00 -0.11 -0.05 -0.04 1.64 1.44 1fdvA1 LEU 263 HB3 -0.10 0.10 -0.04 -0.04 1.64 1.56 1fdvA1 LEU 263 HG -0.00 -0.07 -0.03 -0.04 1.64 1.50 1fdvA1 LEU 263 HD13 -0.08 0.01 -0.07 -0.04 0.93 0.75 1fdvA1 LEU 263 HD23 -0.05 -0.01 0.04 -0.04 0.89 0.82 1fdvA1 ARG 264 H -0.01 0.55 -0.46 -0.55 8.46 7.98 1fdvA1 ARG 264 HA -0.03 0.02 0.62 -0.75 4.34 4.20 1fdvA1 ARG 264 HB2 -0.01 0.13 0.22 -0.04 1.90 2.20 1fdvA1 ARG 264 HB3 -0.02 -0.09 0.04 -0.04 1.80 1.69 1fdvA1 ARG 264 HG2 -0.06 -0.06 -0.01 -0.04 1.67 1.50 1fdvA1 ARG 264 HG3 -0.06 0.28 0.01 -0.04 1.67 1.86 1fdvA1 ARG 264 HD2 -0.03 -0.03 -0.02 -0.04 3.22 3.10 1fdvA1 ARG 264 HD3 -0.04 -0.03 -0.02 -0.04 3.22 3.09 1fdvA1 MET 265 H 0.03 0.54 0.18 -0.55 8.47 8.67 1fdvA1 MET 265 HA 0.03 0.02 0.32 -0.75 4.52 4.14 1fdvA1 MET 265 HB2 0.06 0.01 0.08 -0.04 2.15 2.25 1fdvA1 MET 265 HB3 0.12 0.00 0.13 -0.04 2.03 2.24 1fdvA1 MET 265 HG2 0.07 -0.01 -0.13 -0.04 2.63 2.52 1fdvA1 MET 265 HG3 0.05 0.02 -0.03 -0.04 2.56 2.56 1fdvA1 MET 265 HE3 0.06 0.01 -0.04 -0.04 2.10 2.08 1fdvA1 ARG 266 H 0.07 0.36 -0.27 -0.55 8.46 8.07 1fdvA1 ARG 266 HA 0.05 -0.11 0.34 -0.75 4.34 3.87 1fdvA1 ARG 266 HB2 -0.03 0.00 0.02 -0.04 1.90 1.85 1fdvA1 ARG 266 HB3 -0.03 0.01 0.14 -0.04 1.80 1.88 1fdvA1 ARG 266 HG2 -0.08 0.08 0.00 -0.04 1.67 1.63 1fdvA1 ARG 266 HG3 -0.07 -0.02 -0.11 -0.04 1.67 1.43 1fdvA1 ARG 266 HD2 -0.54 -0.14 0.01 -0.04 3.22 2.52 1fdvA1 ARG 266 HD3 -0.25 0.02 -0.03 -0.04 3.22 2.91 1fdvA1 LEU 267 H -0.01 0.35 -0.06 -0.55 8.37 8.10 1fdvA1 LEU 267 HA -0.01 -0.01 0.33 -0.75 4.35 3.90 1fdvA1 LEU 267 HB2 -0.02 0.04 0.13 -0.04 1.64 1.76 1fdvA1 LEU 267 HB3 -0.02 -0.05 0.10 -0.04 1.64 1.64 1fdvA1 LEU 267 HG -0.03 0.40 0.30 -0.04 1.64 2.27 1fdvA1 LEU 267 HD13 -0.04 -0.04 0.02 -0.04 0.93 0.84 1fdvA1 LEU 267 HD23 -0.04 -0.10 0.06 -0.04 0.89 0.76 1fdvA1 ASP 268 H 0.01 0.71 -0.36 -0.55 8.40 8.21 1fdvA1 ASP 268 HA 0.00 0.01 0.57 -0.75 4.63 4.46 1fdvA1 ASP 268 HB2 0.00 -0.03 0.05 -0.04 2.71 2.69 1fdvA1 ASP 268 HB3 0.02 0.08 0.11 -0.04 2.70 2.87 1fdvA1 ASP 269 H 0.03 0.67 -0.15 -0.55 8.40 8.41 1fdvA1 ASP 269 HA 0.02 0.21 1.05 -0.75 4.63 5.16 1fdvA1 ASP 269 HB2 0.04 0.07 0.04 -0.04 2.71 2.82 1fdvA1 ASP 269 HB3 0.06 0.13 0.10 -0.04 2.70 2.95 1fdvA1 PRO 270 HA 0.02 0.14 0.32 -0.51 4.44 4.40 1fdvA1 PRO 270 HB2 0.01 -0.03 0.08 -0.04 2.28 2.30 1fdvA1 PRO 270 HB3 0.01 0.04 0.12 -0.04 2.02 2.14 1fdvA1 PRO 270 HG2 0.01 0.03 0.08 -0.04 2.03 2.10 1fdvA1 PRO 270 HG3 0.01 0.16 0.04 -0.04 2.03 2.20 1fdvA1 PRO 270 HD2 0.01 0.02 0.20 -0.04 3.68 3.88 1fdvA1 PRO 270 HD3 0.01 0.40 -0.18 -0.04 3.65 3.83 1fdvA1 SER 271 H 0.02 0.09 -0.22 -0.55 8.46 7.81 1fdvA1 SER 271 HA 0.02 0.17 0.37 -0.75 4.49 4.29 1fdvA1 SER 271 HB2 0.02 0.06 0.14 -0.04 3.95 4.12 1fdvA1 SER 271 HB3 0.02 0.05 0.09 -0.04 3.93 4.04 1fdvA1 GLY 272 H 0.05 0.65 -0.35 -0.55 8.43 8.23 1fdvA1 GLY 272 HA2 0.09 0.07 0.32 -0.51 4.01 3.99 1fdvA1 GLY 272 HA3 0.07 0.12 0.22 -0.51 4.01 3.91 1fdvA1 SER 273 H 0.05 0.01 -0.87 -0.55 8.46 7.11 1fdvA1 SER 273 HA 0.04 0.11 0.39 -0.75 4.49 4.28 1fdvA1 SER 273 HB2 0.02 0.03 -0.02 -0.04 3.95 3.93 1fdvA1 SER 273 HB3 0.02 0.13 -0.01 -0.04 3.93 4.03 1fdvA1 ASN 274 H 0.06 0.08 -0.10 -0.55 8.53 8.02 1fdvA1 ASN 274 HA 0.03 0.10 0.33 -0.75 4.76 4.47 1fdvA1 ASN 274 HB2 0.07 0.03 0.07 -0.04 2.88 3.00 1fdvA1 ASN 274 HB3 0.04 0.04 0.01 -0.04 2.79 2.84 1fdvA1 ASN 274 HD21 0.02 0.03 0.00 -0.04 7.03 7.04 1fdvA1 ASN 274 HD22 0.03 0.08 -0.01 -0.04 7.74 7.80 1fdvA1 TYR 275 H 0.18 0.14 -0.20 -0.55 8.29 7.87 1fdvA1 TYR 275 HA 0.05 -0.01 0.19 -0.75 4.56 4.03 1fdvA1 TYR 275 HB2 0.05 -0.00 0.03 -0.04 3.06 3.10 1fdvA1 TYR 275 HB3 0.05 0.10 0.04 -0.04 2.98 3.13 1fdvA1 TYR 275 HD2 0.07 0.05 -0.07 -0.04 7.15 7.15 1fdvA1 TYR 275 HE2 0.10 -0.01 -0.05 -0.04 6.85 6.85 1fdvA1 VAL 276 H 0.16 0.48 -0.36 -0.55 8.24 7.97 1fdvA1 VAL 276 HA -0.18 -0.07 0.31 -0.75 4.13 3.43 1fdvA1 VAL 276 HB 0.03 0.08 0.13 -0.04 2.12 2.32 1fdvA1 VAL 276 HG13 0.01 -0.03 -0.03 -0.04 0.97 0.88 1fdvA1 VAL 276 HG23 0.17 0.11 0.08 -0.04 0.95 1.26 1fdvA1 THR 277 H -0.01 0.57 -0.22 -0.55 8.28 8.07 1fdvA1 THR 277 HA 0.00 -0.05 0.35 -0.75 4.39 3.93 1fdvA1 THR 277 HB 0.00 0.25 0.26 -0.04 4.32 4.79 1fdvA1 THR 277 HG23 0.01 -0.04 -0.00 -0.04 1.22 1.15 1fdvA1 ALA 278 H -0.04 0.41 -0.07 -0.55 8.40 8.15 1fdvA1 ALA 278 HA -0.01 -0.02 0.34 -0.75 4.34 3.90 1fdvA1 ALA 278 HB3 -0.05 -0.01 0.08 -0.04 1.41 1.39 1fdvA1 MET 279 H -0.35 0.49 -0.01 -0.55 8.47 8.06 1fdvA1 MET 279 HA -0.07 -0.05 0.29 -0.75 4.52 3.95 1fdvA1 MET 279 HB2 -0.52 -0.02 0.10 -0.04 2.15 1.66 1fdvA1 MET 279 HB3 -0.34 0.02 0.11 -0.04 2.03 1.79 1fdvA1 MET 279 HG2 0.12 0.10 0.03 -0.04 2.63 2.83 1fdvA1 MET 279 HG3 0.08 -0.05 -0.08 -0.04 2.56 2.46 1fdvA1 MET 279 HE3 0.02 -0.02 0.00 -0.04 2.10 2.06 1fdvA1 HIS 280 H 0.04 0.56 -0.09 -0.55 8.41 8.37 1fdvA1 HIS 280 HA 0.25 -0.12 0.31 -0.75 4.63 4.32 1fdvA1 HIS 280 HB2 -0.02 -0.08 0.09 -0.04 3.26 3.21 1fdvA1 HIS 280 HB3 -0.01 0.23 0.15 -0.04 3.20 3.52 1fdvA1 HIS 280 HD2 -0.20 -0.08 -0.00 -0.04 6.97 6.64 1fdvA1 HIS 280 HE1 0.01 0.10 -0.11 -0.04 7.75 7.70 1fdvA1 ARG 281 H 0.14 0.76 -0.03 -0.55 8.46 8.79 1fdvA1 ARG 281 HA 0.07 -0.14 0.40 -0.75 4.34 3.92 1fdvA1 ARG 281 HB2 0.08 -0.12 0.08 -0.04 1.90 1.89 1fdvA1 ARG 281 HB3 0.10 0.16 0.15 -0.04 1.80 2.17 1fdvA1 ARG 281 HG2 0.01 0.02 0.19 -0.04 1.67 1.85 1fdvA1 ARG 281 HG3 0.01 -0.02 -0.12 -0.04 1.67 1.50 1fdvA1 ARG 281 HD2 0.01 -0.03 -0.04 -0.04 3.22 3.13 1fdvA1 ARG 281 HD3 0.03 -0.01 -0.03 -0.04 3.22 3.18 1fdvA1 GLU 282 H -0.01 0.73 0.09 -0.55 8.60 8.87 1fdvA1 GLU 282 HA -0.03 -0.06 0.11 -0.75 4.29 3.56 1fdvA1 GLU 282 HB2 -0.03 -0.07 0.05 -0.04 2.09 1.99 1fdvA1 GLU 282 HB3 -0.04 -0.02 -0.04 -0.04 1.99 1.85 1fdvA1 GLU 282 HG2 -0.05 0.02 0.11 -0.04 2.34 2.39 1fdvA1 GLU 282 HG3 -0.05 -0.05 0.01 -0.04 2.34 2.21 1fdvA1 VAL 283 H -0.01 1.08 -0.04 -0.55 8.24 8.71 1fdvA1 VAL 283 HA -0.16 0.14 0.77 -0.75 4.13 4.13 1fdvA1 VAL 283 HB -0.07 -0.02 0.01 -0.04 2.12 1.99 1fdvA1 VAL 283 HG13 -0.94 -0.03 -0.15 -0.04 0.97 -0.18 1fdvA1 VAL 283 HG23 0.00 -0.03 -0.05 -0.04 0.95 0.83 1fdvA1 PHE 284 H 0.05 0.96 0.14 -0.55 8.34 8.94 1fdvA1 PHE 284 HA -0.05 0.15 0.97 -0.75 4.62 4.94 1fdvA1 PHE 284 HB2 -0.31 0.05 0.09 -0.04 3.15 2.94 1fdvA1 PHE 284 HB3 -0.03 -0.07 0.19 -0.04 3.06 3.11 1fdvA1 PHE 284 HD2 -0.14 0.15 0.08 -0.04 7.28 7.33 1fdvA1 PHE 284 HE2 0.27 -0.06 -0.07 -0.04 7.38 7.47 1fdvA1 PHE 284 HZ 0.17 -0.14 -0.07 -0.04 7.32 7.24 1fdvA1 GLY 285 H -0.02 0.55 -0.28 -0.55 8.43 8.13 1fdvA1 GLY 285 HA2 0.02 0.07 0.19 -0.51 4.01 3.78 1fdvA1 GLY 285 HA3 0.04 0.01 0.28 -0.51 4.01 3.83