============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TYR 6 0.840 13.567 -3.621 6.930 -99.200 -91.000 HIS 9 0.900 4.936 -6.176 2.925 -99.200 -91.000 TRP 29 1.040 -8.600 2.687 1.176 -99.200 -91.000 TRP6 29 1.020 -6.308 2.261 0.663 -99.200 -91.000 PHE 55 1.000 -1.776 1.636 4.907 -99.200 -91.000 TYR 62 0.840 0.862 -0.985 -9.593 -99.200 -91.000 PHE 94 1.000 12.573 -11.478 -23.050 -99.200 -91.000 TYR 97 0.840 15.472 -15.932 -19.191 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fycA1 GLY 1 HA2 0.00 -0.04 0.17 -0.51 4.01 3.63 1fycA1 GLY 1 HA3 0.00 -0.04 0.30 -0.51 4.01 3.76 1fycA1 SER 2 H 0.00 0.10 0.06 -0.55 8.46 8.08 1fycA1 SER 2 HA 0.00 0.05 0.32 -0.75 4.49 4.12 1fycA1 SER 2 HB2 0.00 -0.01 0.03 -0.04 3.95 3.93 1fycA1 SER 2 HB3 0.00 -0.11 0.14 -0.04 3.93 3.92 1fycA1 ASN 3 H 0.01 0.11 0.01 -0.55 8.53 8.11 1fycA1 ASN 3 HA 0.01 0.13 0.64 -0.75 4.76 4.79 1fycA1 ASN 3 HB2 0.01 0.07 -0.23 -0.04 2.88 2.69 1fycA1 ASN 3 HB3 0.01 -0.04 0.18 -0.04 2.79 2.90 1fycA1 ASN 3 HD21 0.01 0.17 0.16 -0.04 7.03 7.33 1fycA1 ASN 3 HD22 0.01 -0.06 0.01 -0.04 7.74 7.65 1fycA1 MET 4 H 0.02 0.21 0.08 -0.55 8.47 8.22 1fycA1 MET 4 HA 0.03 0.23 0.91 -0.75 4.52 4.93 1fycA1 MET 4 HB2 0.02 0.02 -0.03 -0.04 2.15 2.12 1fycA1 MET 4 HB3 0.01 0.04 -0.04 -0.04 2.03 2.00 1fycA1 MET 4 HG2 0.01 -0.09 -0.09 -0.04 2.63 2.42 1fycA1 MET 4 HG3 0.02 0.02 0.02 -0.04 2.56 2.57 1fycA1 MET 4 HE3 -0.00 0.00 -0.04 -0.04 2.10 2.02 1fycA1 SER 5 H 0.05 0.30 0.08 -0.55 8.46 8.34 1fycA1 SER 5 HA 0.07 -0.03 0.53 -0.75 4.49 4.32 1fycA1 SER 5 HB2 0.05 0.00 -0.01 -0.04 3.95 3.95 1fycA1 SER 5 HB3 0.06 -0.04 0.03 -0.04 3.93 3.94 1fycA1 TYR 6 H 0.16 0.04 0.07 -0.55 8.29 8.01 1fycA1 TYR 6 HA 0.01 -0.02 0.41 -0.75 4.56 4.21 1fycA1 TYR 6 HB2 0.01 -0.11 -0.41 -0.04 3.06 2.51 1fycA1 TYR 6 HB3 0.02 0.15 0.04 -0.04 2.98 3.15 1fycA1 TYR 6 HD2 0.01 0.02 0.04 -0.04 7.15 7.18 1fycA1 TYR 6 HE2 -0.00 -0.03 0.02 -0.04 6.85 6.80 1fycA1 PRO 7 HA -0.02 0.08 0.49 -0.51 4.44 4.48 1fycA1 PRO 7 HB2 -0.02 0.14 0.03 -0.04 2.28 2.39 1fycA1 PRO 7 HB3 -0.08 -0.03 0.10 -0.04 2.02 1.97 1fycA1 PRO 7 HG2 -0.30 0.05 0.05 -0.04 2.03 1.79 1fycA1 PRO 7 HG3 -0.29 0.00 0.08 -0.04 2.03 1.78 1fycA1 PRO 7 HD2 -1.39 0.11 0.22 -0.04 3.68 2.57 1fycA1 PRO 7 HD3 -0.57 0.05 0.20 -0.04 3.65 3.30 1fycA1 PRO 8 HA 0.09 0.13 0.47 -0.51 4.44 4.62 1fycA1 PRO 8 HB2 0.00 -0.07 0.07 -0.04 2.28 2.24 1fycA1 PRO 8 HB3 0.03 0.10 0.13 -0.04 2.02 2.23 1fycA1 PRO 8 HG2 -0.02 -0.04 0.08 -0.04 2.03 2.01 1fycA1 PRO 8 HG3 -0.00 0.09 0.11 -0.04 2.03 2.19 1fycA1 PRO 8 HD2 -0.00 0.05 0.23 -0.04 3.68 3.92 1fycA1 PRO 8 HD3 0.01 0.18 0.25 -0.04 3.65 4.04 1fycA1 HIS 9 H 0.11 0.11 0.01 -0.55 8.41 8.09 1fycA1 HIS 9 HA 0.04 0.03 0.37 -0.75 4.63 4.32 1fycA1 HIS 9 HB2 0.04 0.18 -0.54 -0.04 3.26 2.90 1fycA1 HIS 9 HB3 0.07 -0.07 0.13 -0.04 3.20 3.29 1fycA1 HIS 9 HD2 -0.01 0.13 0.05 -0.04 6.97 7.10 1fycA1 HIS 9 HE1 0.03 -0.04 -0.04 -0.04 7.75 7.66 1fycA1 MET 10 H -0.01 0.41 0.14 -0.55 8.47 8.45 1fycA1 MET 10 HA 0.26 0.13 0.55 -0.75 4.52 4.70 1fycA1 MET 10 HB2 -0.18 -0.06 0.33 -0.04 2.15 2.20 1fycA1 MET 10 HB3 -0.67 0.12 0.17 -0.04 2.03 1.61 1fycA1 MET 10 HG2 -0.55 -0.04 -0.01 -0.04 2.63 1.99 1fycA1 MET 10 HG3 0.06 0.14 0.02 -0.04 2.56 2.74 1fycA1 MET 10 HE3 0.11 -0.02 -0.24 -0.04 2.10 1.91 1fycA1 GLN 11 H 0.28 0.28 0.28 -0.55 8.47 8.77 1fycA1 GLN 11 HA 0.21 -0.08 0.34 -0.75 4.36 4.08 1fycA1 GLN 11 HB2 0.06 0.16 0.02 -0.04 2.15 2.35 1fycA1 GLN 11 HB3 0.09 -0.08 0.07 -0.04 2.02 2.06 1fycA1 GLN 11 HG2 0.16 0.11 0.17 -0.04 2.40 2.80 1fycA1 GLN 11 HG3 0.10 0.02 0.11 -0.04 2.39 2.58 1fycA1 GLN 11 HE21 0.04 0.03 0.02 -0.04 6.97 7.02 1fycA1 GLN 11 HE22 0.02 -0.02 -0.00 -0.04 7.69 7.65 1fycA1 VAL 12 H 0.16 0.04 0.14 -0.55 8.24 8.03 1fycA1 VAL 12 HA 0.28 0.61 0.61 -0.75 4.13 4.87 1fycA1 VAL 12 HB 0.11 -0.19 -0.07 -0.04 2.12 1.94 1fycA1 VAL 12 HG13 0.13 0.06 -0.37 -0.04 0.97 0.74 1fycA1 VAL 12 HG23 0.08 0.05 0.01 -0.04 0.95 1.04 1fycA1 LEU 13 H 0.05 -0.09 -0.37 -0.55 8.37 7.41 1fycA1 LEU 13 HA -0.06 0.31 -0.25 -0.75 4.35 3.59 1fycA1 LEU 13 HB2 -0.07 -0.03 -0.21 -0.04 1.64 1.29 1fycA1 LEU 13 HB3 -0.02 0.07 0.05 -0.04 1.64 1.70 1fycA1 LEU 13 HG -0.04 -0.01 -0.19 -0.04 1.64 1.36 1fycA1 LEU 13 HD13 -0.06 0.01 -0.30 -0.04 0.93 0.55 1fycA1 LEU 13 HD23 0.02 -0.04 -0.01 -0.04 0.89 0.82 1fycA1 LEU 14 H -0.17 0.39 0.01 -0.55 8.37 8.06 1fycA1 LEU 14 HA -0.61 0.10 0.44 -0.75 4.35 3.53 1fycA1 LEU 14 HB2 -0.18 0.07 0.05 -0.04 1.64 1.53 1fycA1 LEU 14 HB3 -0.20 -0.09 -0.16 -0.04 1.64 1.14 1fycA1 LEU 14 HG -0.21 -0.13 -0.11 -0.04 1.64 1.15 1fycA1 LEU 14 HD13 -0.43 0.04 -0.17 -0.04 0.93 0.33 1fycA1 LEU 14 HD23 -0.31 0.01 -0.04 -0.04 0.89 0.50 1fycA1 PRO 15 HA -0.15 0.04 0.36 -0.51 4.44 4.19 1fycA1 PRO 15 HB2 -0.11 0.04 0.18 -0.04 2.28 2.35 1fycA1 PRO 15 HB3 -0.14 0.03 0.07 -0.04 2.02 1.94 1fycA1 PRO 15 HG2 -0.25 0.05 0.14 -0.04 2.03 1.93 1fycA1 PRO 15 HG3 -0.40 0.03 0.10 -0.04 2.03 1.72 1fycA1 PRO 15 HD2 -0.60 -0.02 0.04 -0.04 3.68 3.06 1fycA1 PRO 15 HD3 -1.15 0.40 0.24 -0.04 3.65 3.10 1fycA1 ALA 16 H -0.11 0.28 0.09 -0.55 8.40 8.12 1fycA1 ALA 16 HA -0.08 0.25 0.86 -0.75 4.34 4.62 1fycA1 ALA 16 HB3 -0.08 -0.05 0.06 -0.04 1.41 1.30 1fycA1 LEU 17 H -0.06 0.11 0.14 -0.55 8.37 8.02 1fycA1 LEU 17 HA -0.04 -0.02 0.33 -0.75 4.35 3.87 1fycA1 LEU 17 HB2 -0.04 -0.02 -0.52 -0.04 1.64 1.02 1fycA1 LEU 17 HB3 -0.03 0.11 0.22 -0.04 1.64 1.90 1fycA1 LEU 17 HG -0.03 -0.04 0.14 -0.04 1.64 1.67 1fycA1 LEU 17 HD13 -0.03 -0.01 -0.05 -0.04 0.93 0.80 1fycA1 LEU 17 HD23 -0.02 0.01 0.03 -0.04 0.89 0.87 1fycA1 SER 18 H -0.04 -0.04 -0.48 -0.55 8.46 7.35 1fycA1 SER 18 HA -0.02 0.04 0.39 -0.75 4.49 4.14 1fycA1 SER 18 HB2 -0.02 -0.04 0.16 -0.04 3.95 4.01 1fycA1 SER 18 HB3 -0.02 0.22 0.05 -0.04 3.93 4.14 1fycA1 PRO 19 HA -0.03 0.16 0.40 -0.51 4.44 4.47 1fycA1 PRO 19 HB2 -0.03 -0.06 -0.07 -0.04 2.28 2.08 1fycA1 PRO 19 HB3 -0.04 0.13 0.04 -0.04 2.02 2.11 1fycA1 PRO 19 HG2 -0.03 0.20 -0.10 -0.04 2.03 2.07 1fycA1 PRO 19 HG3 -0.04 0.05 -0.12 -0.04 2.03 1.89 1fycA1 PRO 19 HD2 -0.03 0.22 0.05 -0.04 3.68 3.89 1fycA1 PRO 19 HD3 -0.04 -0.11 0.07 -0.04 3.65 3.53 1fycA1 THR 20 H -0.02 0.07 -0.54 -0.55 8.28 7.23 1fycA1 THR 20 HA -0.01 0.03 0.23 -0.75 4.39 3.88 1fycA1 THR 20 HB -0.01 0.19 0.07 -0.04 4.32 4.52 1fycA1 THR 20 HG23 -0.01 -0.01 0.11 -0.04 1.22 1.27 1fycA1 MET 21 H -0.02 -0.03 -0.69 -0.55 8.47 7.18 1fycA1 MET 21 HA -0.01 0.20 0.50 -0.75 4.52 4.46 1fycA1 MET 21 HB2 -0.02 0.11 -0.33 -0.04 2.15 1.88 1fycA1 MET 21 HB3 -0.02 -0.31 0.00 -0.04 2.03 1.67 1fycA1 MET 21 HG2 -0.01 0.27 0.13 -0.04 2.63 2.98 1fycA1 MET 21 HG3 -0.01 -0.08 -0.13 -0.04 2.56 2.30 1fycA1 MET 21 HE3 -0.01 0.01 0.00 -0.04 2.10 2.07 1fycA1 THR 22 H -0.01 0.17 0.04 -0.55 8.28 7.93 1fycA1 THR 22 HA -0.02 0.09 0.62 -0.75 4.39 4.33 1fycA1 THR 22 HB -0.01 0.03 -0.02 -0.04 4.32 4.28 1fycA1 THR 22 HG23 -0.01 -0.00 0.14 -0.04 1.22 1.30 1fycA1 MET 23 H -0.02 0.04 -0.09 -0.55 8.47 7.86 1fycA1 MET 23 HA -0.01 0.14 0.51 -0.75 4.52 4.40 1fycA1 MET 23 HB2 -0.01 0.05 0.08 -0.04 2.15 2.24 1fycA1 MET 23 HB3 -0.01 0.16 -0.02 -0.04 2.03 2.12 1fycA1 MET 23 HG2 -0.01 -0.05 -0.24 -0.04 2.63 2.29 1fycA1 MET 23 HG3 -0.01 -0.07 0.04 -0.04 2.56 2.49 1fycA1 MET 23 HE3 -0.01 -0.00 0.07 -0.04 2.10 2.12 1fycA1 GLY 24 H -0.02 -0.03 -0.16 -0.55 8.43 7.67 1fycA1 GLY 24 HA2 -0.02 0.34 0.84 -0.51 4.01 4.67 1fycA1 GLY 24 HA3 -0.03 -0.06 0.06 -0.51 4.01 3.47 1fycA1 THR 25 H -0.01 0.49 0.23 -0.55 8.28 8.44 1fycA1 THR 25 HA -0.01 0.04 1.03 -0.75 4.39 4.69 1fycA1 THR 25 HB 0.00 -0.12 -0.10 -0.04 4.32 4.06 1fycA1 THR 25 HG23 0.00 0.02 0.02 -0.04 1.22 1.22 1fycA1 VAL 26 H -0.01 0.36 0.16 -0.55 8.24 8.19 1fycA1 VAL 26 HA -0.05 -0.06 0.20 -0.75 4.13 3.46 1fycA1 VAL 26 HB 0.08 -0.27 0.06 -0.04 2.12 1.95 1fycA1 VAL 26 HG13 0.01 -0.01 -0.24 -0.04 0.97 0.68 1fycA1 VAL 26 HG23 -0.02 0.07 -0.01 -0.04 0.95 0.95 1fycA1 GLN 27 H 0.01 0.23 -0.01 -0.55 8.47 8.15 1fycA1 GLN 27 HA 0.04 0.15 0.73 -0.75 4.36 4.52 1fycA1 GLN 27 HB2 0.01 -0.08 0.20 -0.04 2.15 2.24 1fycA1 GLN 27 HB3 0.04 0.02 0.25 -0.04 2.02 2.30 1fycA1 GLN 27 HG2 0.03 -0.02 0.02 -0.04 2.40 2.39 1fycA1 GLN 27 HG3 0.02 -0.03 0.00 -0.04 2.39 2.34 1fycA1 GLN 27 HE21 0.01 -0.01 -0.05 -0.04 6.97 6.88 1fycA1 GLN 27 HE22 0.02 -0.02 -0.04 -0.04 7.69 7.61 1fycA1 ARG 28 H 0.10 0.26 0.15 -0.55 8.46 8.42 1fycA1 ARG 28 HA 0.14 0.06 0.61 -0.75 4.34 4.40 1fycA1 ARG 28 HB2 0.08 -0.04 0.02 -0.04 1.90 1.93 1fycA1 ARG 28 HB3 0.07 0.18 -0.13 -0.04 1.80 1.88 1fycA1 ARG 28 HG2 0.08 -0.02 0.16 -0.04 1.67 1.85 1fycA1 ARG 28 HG3 0.09 -0.02 0.08 -0.04 1.67 1.78 1fycA1 ARG 28 HD2 0.04 0.05 -0.11 -0.04 3.22 3.15 1fycA1 ARG 28 HD3 0.04 0.02 -0.01 -0.04 3.22 3.23 1fycA1 TRP 29 H 0.24 0.13 0.07 -0.55 7.97 7.86 1fycA1 TRP 29 HA 0.01 0.14 0.31 -0.75 4.62 4.33 1fycA1 TRP 29 HB2 0.04 -0.04 -0.24 -0.04 3.23 2.94 1fycA1 TRP 29 HB3 0.04 -0.09 -0.42 -0.04 3.23 2.71 1fycA1 TRP 29 HD1 0.03 -0.08 -0.18 -0.04 7.22 6.95 1fycA1 TRP 29 HE1 0.04 0.30 -0.05 -0.04 10.20 10.45 1fycA1 TRP 29 HE3 0.03 -0.02 -0.23 -0.04 7.59 7.33 1fycA1 TRP 29 HZ2 0.04 0.04 -0.10 -0.04 7.44 7.38 1fycA1 TRP 29 HZ3 -0.10 0.06 -0.08 -0.04 7.13 6.97 1fycA1 TRP 29 HH2 -0.10 -0.04 -0.13 -0.04 7.19 6.87 1fycA1 GLU 30 H -0.03 0.15 0.08 -0.55 8.60 8.25 1fycA1 GLU 30 HA -0.38 0.02 0.48 -0.75 4.29 3.65 1fycA1 GLU 30 HB2 -0.06 -0.05 0.18 -0.04 2.09 2.12 1fycA1 GLU 30 HB3 -0.11 0.05 0.19 -0.04 1.99 2.08 1fycA1 GLU 30 HG2 -0.17 0.08 0.02 -0.04 2.34 2.23 1fycA1 GLU 30 HG3 -0.07 -0.00 0.04 -0.04 2.34 2.26 1fycA1 LYS 31 H -0.82 0.17 0.28 -0.55 8.42 7.49 1fycA1 LYS 31 HA -0.28 0.08 0.44 -0.75 4.32 3.81 1fycA1 LYS 31 HB2 -0.72 0.01 0.03 -0.04 1.87 1.14 1fycA1 LYS 31 HB3 -0.60 -0.04 -0.04 -0.04 1.79 1.08 1fycA1 LYS 31 HG2 -0.25 0.16 -0.13 -0.04 1.46 1.20 1fycA1 LYS 31 HG3 -0.21 0.01 0.09 -0.04 1.46 1.31 1fycA1 LYS 31 HD2 -0.30 -0.08 -0.10 -0.04 1.69 1.17 1fycA1 LYS 31 HD3 -0.18 0.06 -0.22 -0.04 1.68 1.30 1fycA1 LYS 31 HE2 -0.04 -0.24 0.13 -0.04 2.99 2.80 1fycA1 LYS 31 HE3 -0.09 0.04 0.08 -0.04 2.99 2.98 1fycA1 LYS 32 H -0.19 0.09 0.08 -0.55 8.42 7.85 1fycA1 LYS 32 HA -0.15 0.13 0.76 -0.75 4.32 4.30 1fycA1 LYS 32 HB2 -0.12 -0.07 0.16 -0.04 1.87 1.80 1fycA1 LYS 32 HB3 -0.11 0.13 -0.01 -0.04 1.79 1.75 1fycA1 LYS 32 HG2 -0.08 0.03 -0.02 -0.04 1.46 1.35 1fycA1 LYS 32 HG3 -0.11 -0.01 -0.16 -0.04 1.46 1.14 1fycA1 LYS 32 HD2 -0.07 -0.03 0.02 -0.04 1.69 1.57 1fycA1 LYS 32 HD3 -0.06 0.03 -0.01 -0.04 1.68 1.60 1fycA1 LYS 32 HE2 -0.05 0.01 -0.01 -0.04 2.99 2.90 1fycA1 LYS 32 HE3 -0.07 0.03 -0.03 -0.04 2.99 2.88 1fycA1 VAL 33 H -0.15 0.15 0.08 -0.55 8.24 7.77 1fycA1 VAL 33 HA -0.18 -0.06 0.32 -0.75 4.13 3.46 1fycA1 VAL 33 HB -0.11 0.05 0.02 -0.04 2.12 2.04 1fycA1 VAL 33 HG13 -0.09 0.00 0.08 -0.04 0.97 0.92 1fycA1 VAL 33 HG23 -0.09 -0.02 -0.08 -0.04 0.95 0.72 1fycA1 GLY 34 H -0.29 0.16 0.28 -0.55 8.43 8.03 1fycA1 GLY 34 HA2 -1.30 0.23 0.53 -0.51 4.01 2.96 1fycA1 GLY 34 HA3 -0.48 -0.11 0.44 -0.51 4.01 3.35 1fycA1 GLU 35 H -0.42 -0.20 -0.57 -0.55 8.60 6.86 1fycA1 GLU 35 HA -0.17 0.10 0.42 -0.75 4.29 3.89 1fycA1 GLU 35 HB2 -0.20 0.06 0.05 -0.04 2.09 1.96 1fycA1 GLU 35 HB3 -0.13 0.20 0.23 -0.04 1.99 2.24 1fycA1 GLU 35 HG2 -0.08 0.13 0.10 -0.04 2.34 2.45 1fycA1 GLU 35 HG3 -0.11 -0.08 0.13 -0.04 2.34 2.24 1fycA1 LYS 36 H -0.04 0.07 0.04 -0.55 8.42 7.94 1fycA1 LYS 36 HA 0.13 -0.21 0.03 -0.75 4.32 3.53 1fycA1 LYS 36 HB2 0.32 0.31 0.38 -0.04 1.87 2.84 1fycA1 LYS 36 HB3 0.08 -0.06 -0.22 -0.04 1.79 1.54 1fycA1 LYS 36 HG2 0.06 -0.05 -0.36 -0.04 1.46 1.07 1fycA1 LYS 36 HG3 0.08 0.08 -0.03 -0.04 1.46 1.56 1fycA1 LYS 36 HD2 0.03 -0.06 0.03 -0.04 1.69 1.65 1fycA1 LYS 36 HD3 0.03 -0.06 -0.12 -0.04 1.68 1.48 1fycA1 LYS 36 HE2 0.03 -0.00 -0.01 -0.04 2.99 2.96 1fycA1 LYS 36 HE3 0.07 0.11 -0.00 -0.04 2.99 3.13 1fycA1 LEU 37 H 0.04 -0.00 -0.35 -0.55 8.37 7.51 1fycA1 LEU 37 HA 0.02 0.24 0.96 -0.75 4.35 4.81 1fycA1 LEU 37 HB2 0.01 0.08 0.26 -0.04 1.64 1.95 1fycA1 LEU 37 HB3 0.02 -0.29 0.16 -0.04 1.64 1.49 1fycA1 LEU 37 HG 0.01 -0.01 -0.03 -0.04 1.64 1.57 1fycA1 LEU 37 HD13 0.01 -0.05 0.06 -0.04 0.93 0.90 1fycA1 LEU 37 HD23 -0.01 0.03 -0.10 -0.04 0.89 0.77 1fycA1 SER 38 H 0.02 0.20 0.12 -0.55 8.46 8.24 1fycA1 SER 38 HA 0.02 0.19 0.65 -0.75 4.49 4.60 1fycA1 SER 38 HB2 0.01 0.02 0.12 -0.04 3.95 4.06 1fycA1 SER 38 HB3 0.01 0.10 0.05 -0.04 3.93 4.06 1fycA1 GLU 39 H 0.02 -0.03 0.11 -0.55 8.60 8.15 1fycA1 GLU 39 HA 0.02 0.23 0.70 -0.75 4.29 4.48 1fycA1 GLU 39 HB2 0.01 -0.06 -0.19 -0.04 2.09 1.81 1fycA1 GLU 39 HB3 0.01 0.05 0.09 -0.04 1.99 2.10 1fycA1 GLU 39 HG2 0.01 0.00 0.19 -0.04 2.34 2.50 1fycA1 GLU 39 HG3 0.01 0.07 0.08 -0.04 2.34 2.46 1fycA1 GLY 40 H 0.02 -0.08 0.18 -0.55 8.43 8.02 1fycA1 GLY 40 HA2 0.04 -0.03 0.30 -0.51 4.01 3.80 1fycA1 GLY 40 HA3 0.03 0.29 0.89 -0.51 4.01 4.71 1fycA1 ASP 41 H 0.04 0.33 0.15 -0.55 8.40 8.37 1fycA1 ASP 41 HA 0.03 0.12 0.59 -0.75 4.63 4.61 1fycA1 ASP 41 HB2 0.03 0.23 0.34 -0.04 2.71 3.27 1fycA1 ASP 41 HB3 0.06 0.02 0.16 -0.04 2.70 2.90 1fycA1 LEU 42 H 0.05 0.03 0.13 -0.55 8.37 8.03 1fycA1 LEU 42 HA 0.10 0.16 0.36 -0.75 4.35 4.22 1fycA1 LEU 42 HB2 0.17 -0.04 0.11 -0.04 1.64 1.84 1fycA1 LEU 42 HB3 0.05 0.05 0.07 -0.04 1.64 1.77 1fycA1 LEU 42 HG 0.30 -0.00 -0.36 -0.04 1.64 1.54 1fycA1 LEU 42 HD13 -0.10 0.01 -0.26 -0.04 0.93 0.53 1fycA1 LEU 42 HD23 -0.07 -0.02 0.03 -0.04 0.89 0.80 1fycA1 LEU 43 H 0.27 0.22 0.08 -0.55 8.37 8.40 1fycA1 LEU 43 HA 0.29 0.23 0.42 -0.75 4.35 4.54 1fycA1 LEU 43 HB2 0.11 -0.21 -0.62 -0.04 1.64 0.88 1fycA1 LEU 43 HB3 0.14 0.13 -0.67 -0.04 1.64 1.20 1fycA1 LEU 43 HG 0.13 -0.03 0.07 -0.04 1.64 1.77 1fycA1 LEU 43 HD13 0.04 0.02 -0.18 -0.04 0.93 0.77 1fycA1 LEU 43 HD23 0.08 0.04 -0.19 -0.04 0.89 0.78 1fycA1 ALA 44 H -0.35 0.24 0.10 -0.55 8.40 7.84 1fycA1 ALA 44 HA -0.56 0.01 0.28 -0.75 4.34 3.31 1fycA1 ALA 44 HB3 -0.99 0.03 0.09 -0.04 1.41 0.50 1fycA1 GLU 45 H 0.10 0.27 0.29 -0.55 8.60 8.72 1fycA1 GLU 45 HA -0.02 0.31 0.74 -0.75 4.29 4.57 1fycA1 GLU 45 HB2 0.09 0.21 0.39 -0.04 2.09 2.74 1fycA1 GLU 45 HB3 0.04 -0.12 0.31 -0.04 1.99 2.18 1fycA1 GLU 45 HG2 0.03 0.01 0.07 -0.04 2.34 2.40 1fycA1 GLU 45 HG3 0.05 -0.04 0.08 -0.04 2.34 2.39 1fycA1 ILE 46 H -0.09 0.51 0.06 -0.55 8.25 8.19 1fycA1 ILE 46 HA -0.04 -0.02 0.55 -0.75 4.18 3.91 1fycA1 ILE 46 HB -0.10 -0.06 0.03 -0.04 1.89 1.72 1fycA1 ILE 46 HG12 -0.14 0.08 -0.14 -0.04 1.49 1.26 1fycA1 ILE 46 HG13 -0.08 -0.02 -0.39 -0.04 1.21 0.67 1fycA1 ILE 46 HG23 -0.05 0.01 -0.27 -0.04 0.93 0.58 1fycA1 ILE 46 HD13 -0.19 0.04 -0.38 -0.04 0.88 0.31 1fycA1 GLU 47 H -0.02 0.45 0.26 -0.55 8.60 8.74 1fycA1 GLU 47 HA -0.02 0.25 0.86 -0.75 4.29 4.62 1fycA1 GLU 47 HB2 -0.00 0.10 -0.30 -0.04 2.09 1.85 1fycA1 GLU 47 HB3 0.00 0.02 -0.05 -0.04 1.99 1.92 1fycA1 GLU 47 HG2 -0.01 0.11 0.29 -0.04 2.34 2.70 1fycA1 GLU 47 HG3 -0.00 0.03 -0.02 -0.04 2.34 2.31 1fycA1 THR 48 H -0.01 0.14 0.32 -0.55 8.28 8.18 1fycA1 THR 48 HA -0.01 0.22 0.88 -0.75 4.39 4.74 1fycA1 THR 48 HB -0.01 0.18 0.07 -0.04 4.32 4.52 1fycA1 THR 48 HG23 -0.02 0.03 -0.49 -0.04 1.22 0.70 1fycA1 ASP 49 H -0.01 -0.13 0.32 -0.55 8.40 8.03 1fycA1 ASP 49 HA -0.00 0.08 0.38 -0.75 4.63 4.33 1fycA1 ASP 49 HB2 -0.00 -0.04 -0.45 -0.04 2.71 2.17 1fycA1 ASP 49 HB3 -0.00 -0.01 -0.02 -0.04 2.70 2.63 1fycA1 LYS 50 H -0.01 -0.02 0.20 -0.55 8.42 8.04 1fycA1 LYS 50 HA -0.01 0.23 0.82 -0.75 4.32 4.61 1fycA1 LYS 50 HB2 -0.01 -0.06 -0.05 -0.04 1.87 1.72 1fycA1 LYS 50 HB3 -0.01 0.06 0.15 -0.04 1.79 1.95 1fycA1 LYS 50 HG2 -0.00 0.10 -0.02 -0.04 1.46 1.49 1fycA1 LYS 50 HG3 -0.01 -0.01 0.02 -0.04 1.46 1.43 1fycA1 LYS 50 HD2 -0.01 -0.01 0.12 -0.04 1.69 1.75 1fycA1 LYS 50 HD3 -0.00 0.02 0.15 -0.04 1.68 1.81 1fycA1 LYS 50 HE2 -0.00 -0.01 0.04 -0.04 2.99 2.97 1fycA1 LYS 50 HE3 -0.00 -0.02 0.04 -0.04 2.99 2.97 1fycA1 ALA 51 H -0.01 -0.10 0.20 -0.55 8.40 7.94 1fycA1 ALA 51 HA -0.01 0.13 0.41 -0.75 4.34 4.11 1fycA1 ALA 51 HB3 -0.02 -0.00 -0.11 -0.04 1.41 1.23 1fycA1 THR 52 H -0.02 0.25 0.08 -0.55 8.28 8.05 1fycA1 THR 52 HA -0.03 -0.06 0.59 -0.75 4.39 4.14 1fycA1 THR 52 HB -0.01 -0.11 0.18 -0.04 4.32 4.35 1fycA1 THR 52 HG23 -0.01 -0.03 -0.09 -0.04 1.22 1.05 1fycA1 ILE 53 H -0.06 -0.02 -0.03 -0.55 8.25 7.60 1fycA1 ILE 53 HA -0.07 0.14 0.54 -0.75 4.18 4.04 1fycA1 ILE 53 HB -0.15 -0.02 -0.07 -0.04 1.89 1.62 1fycA1 ILE 53 HG12 -0.08 -0.12 -0.03 -0.04 1.49 1.22 1fycA1 ILE 53 HG13 -0.10 0.23 -0.06 -0.04 1.21 1.24 1fycA1 ILE 53 HG23 -0.14 -0.01 -0.21 -0.04 0.93 0.52 1fycA1 ILE 53 HD13 -0.06 0.00 -0.15 -0.04 0.88 0.64 1fycA1 GLY 54 H -0.10 0.23 0.10 -0.55 8.43 8.11 1fycA1 GLY 54 HA2 -0.06 0.33 0.45 -0.51 4.01 4.22 1fycA1 GLY 54 HA3 -0.01 0.03 0.20 -0.51 4.01 3.72 1fycA1 PHE 55 H -0.02 0.13 -0.29 -0.55 8.34 7.60 1fycA1 PHE 55 HA -0.11 0.25 0.60 -0.75 4.62 4.61 1fycA1 PHE 55 HB2 -0.52 -0.03 0.20 -0.04 3.15 2.77 1fycA1 PHE 55 HB3 -0.23 -0.10 0.27 -0.04 3.06 2.96 1fycA1 PHE 55 HD2 -0.32 -0.01 -0.02 -0.04 7.28 6.88 1fycA1 PHE 55 HE2 -0.05 0.08 0.02 -0.04 7.38 7.39 1fycA1 PHE 55 HZ -0.00 -0.12 -0.38 -0.04 7.32 6.77 1fycA1 GLU 56 H 0.11 0.46 -0.51 -0.55 8.60 8.10 1fycA1 GLU 56 HA 0.10 0.05 0.18 -0.75 4.29 3.88 1fycA1 GLU 56 HB2 0.08 0.00 0.13 -0.04 2.09 2.26 1fycA1 GLU 56 HB3 0.06 0.01 -0.02 -0.04 1.99 2.00 1fycA1 GLU 56 HG2 0.06 -0.09 -0.08 -0.04 2.34 2.19 1fycA1 GLU 56 HG3 0.04 0.12 0.06 -0.04 2.34 2.52 1fycA1 VAL 57 H 0.10 0.41 0.10 -0.55 8.24 8.30 1fycA1 VAL 57 HA 0.03 0.15 0.57 -0.75 4.13 4.13 1fycA1 VAL 57 HB 0.05 -0.14 0.08 -0.04 2.12 2.07 1fycA1 VAL 57 HG13 -0.01 -0.02 -0.31 -0.04 0.97 0.58 1fycA1 VAL 57 HG23 0.09 0.06 0.05 -0.04 0.95 1.11 1fycA1 GLN 58 H 0.06 0.44 -0.34 -0.55 8.47 8.09 1fycA1 GLN 58 HA 0.04 -0.07 0.24 -0.75 4.36 3.82 1fycA1 GLN 58 HB2 0.04 0.03 0.08 -0.04 2.15 2.26 1fycA1 GLN 58 HB3 0.03 0.05 -0.06 -0.04 2.02 2.00 1fycA1 GLN 58 HG2 0.03 -0.01 -0.03 -0.04 2.40 2.36 1fycA1 GLN 58 HG3 0.05 0.02 -0.03 -0.04 2.39 2.39 1fycA1 GLN 58 HE21 0.05 0.03 0.01 -0.04 6.97 7.02 1fycA1 GLN 58 HE22 0.03 0.01 -0.00 -0.04 7.69 7.69 1fycA1 GLU 59 H 0.03 -0.02 0.16 -0.55 8.60 8.23 1fycA1 GLU 59 HA 0.02 -0.49 0.14 -0.75 4.29 3.20 1fycA1 GLU 59 HB2 0.02 0.16 0.03 -0.04 2.09 2.26 1fycA1 GLU 59 HB3 0.02 0.10 -0.02 -0.04 1.99 2.05 1fycA1 GLU 59 HG2 0.02 -0.08 -0.32 -0.04 2.34 1.91 1fycA1 GLU 59 HG3 0.02 -0.12 -0.37 -0.04 2.34 1.82 1fycA1 GLU 60 H 0.02 -0.12 -0.08 -0.55 8.60 7.87 1fycA1 GLU 60 HA 0.02 0.20 0.42 -0.75 4.29 4.18 1fycA1 GLU 60 HB2 0.02 0.14 -0.74 -0.04 2.09 1.47 1fycA1 GLU 60 HB3 0.01 -0.44 -0.03 -0.04 1.99 1.48 1fycA1 GLU 60 HG2 0.01 -0.02 -0.04 -0.04 2.34 2.25 1fycA1 GLU 60 HG3 0.01 0.12 0.38 -0.04 2.34 2.82 1fycA1 GLY 61 H 0.02 0.04 0.07 -0.55 8.43 8.02 1fycA1 GLY 61 HA2 0.01 -0.09 0.42 -0.51 4.01 3.83 1fycA1 GLY 61 HA3 0.01 0.28 0.90 -0.51 4.01 4.69 1fycA1 TYR 62 H 0.11 -0.29 0.28 -0.55 8.29 7.83 1fycA1 TYR 62 HA -0.04 0.33 -0.33 -0.75 4.56 3.76 1fycA1 TYR 62 HB2 -0.03 0.28 -0.20 -0.04 3.06 3.07 1fycA1 TYR 62 HB3 -0.04 -0.56 0.12 -0.04 2.98 2.46 1fycA1 TYR 62 HD2 -0.03 -0.04 -0.16 -0.04 7.15 6.88 1fycA1 TYR 62 HE2 -0.02 0.03 -0.04 -0.04 6.85 6.77 1fycA1 LEU 63 H -0.05 -0.15 -0.44 -0.55 8.37 7.19 1fycA1 LEU 63 HA -0.11 -0.02 0.22 -0.75 4.35 3.68 1fycA1 LEU 63 HB2 -0.26 0.07 -0.42 -0.04 1.64 0.98 1fycA1 LEU 63 HB3 -0.33 0.03 0.24 -0.04 1.64 1.54 1fycA1 LEU 63 HG -0.22 -0.06 -0.12 -0.04 1.64 1.21 1fycA1 LEU 63 HD13 -0.26 0.05 -0.67 -0.04 0.93 0.01 1fycA1 LEU 63 HD23 -0.14 -0.08 -0.04 -0.04 0.89 0.59 1fycA1 ALA 64 H 0.03 0.01 0.04 -0.55 8.40 7.93 1fycA1 ALA 64 HA 0.14 0.24 0.62 -0.75 4.34 4.58 1fycA1 ALA 64 HB3 0.07 0.02 0.05 -0.04 1.41 1.50 1fycA1 LYS 65 H 0.03 0.34 0.12 -0.55 8.42 8.35 1fycA1 LYS 65 HA 0.03 0.33 0.83 -0.75 4.32 4.76 1fycA1 LYS 65 HB2 0.03 0.03 0.03 -0.04 1.87 1.93 1fycA1 LYS 65 HB3 0.06 -0.21 0.27 -0.04 1.79 1.87 1fycA1 LYS 65 HG2 0.05 -0.01 0.08 -0.04 1.46 1.54 1fycA1 LYS 65 HG3 0.04 0.10 0.04 -0.04 1.46 1.59 1fycA1 LYS 65 HD2 0.04 0.05 -0.00 -0.04 1.69 1.73 1fycA1 LYS 65 HD3 0.04 -0.00 0.00 -0.04 1.68 1.68 1fycA1 LYS 65 HE2 0.07 -0.05 0.00 -0.04 2.99 2.98 1fycA1 LYS 65 HE3 0.07 -0.01 0.01 -0.04 2.99 3.01 1fycA1 ILE 66 H -0.01 0.22 -0.53 -0.55 8.25 7.38 1fycA1 ILE 66 HA 0.13 0.02 0.59 -0.75 4.18 4.17 1fycA1 ILE 66 HB -0.10 -0.10 -0.06 -0.04 1.89 1.59 1fycA1 ILE 66 HG12 -0.53 -0.00 -0.09 -0.04 1.49 0.83 1fycA1 ILE 66 HG13 0.04 0.10 -0.10 -0.04 1.21 1.21 1fycA1 ILE 66 HG23 -0.15 0.03 -0.13 -0.04 0.93 0.65 1fycA1 ILE 66 HD13 0.12 -0.04 -0.20 -0.04 0.88 0.72 1fycA1 LEU 67 H 0.11 0.31 0.33 -0.55 8.37 8.58 1fycA1 LEU 67 HA 0.03 0.19 0.89 -0.75 4.35 4.71 1fycA1 LEU 67 HB2 0.05 -0.03 -0.14 -0.04 1.64 1.48 1fycA1 LEU 67 HB3 0.06 0.06 0.01 -0.04 1.64 1.73 1fycA1 LEU 67 HG 0.02 0.01 0.14 -0.04 1.64 1.77 1fycA1 LEU 67 HD13 0.02 -0.01 -0.04 -0.04 0.93 0.86 1fycA1 LEU 67 HD23 0.03 -0.01 -0.04 -0.04 0.89 0.84 1fycA1 VAL 68 H 0.15 0.22 0.18 -0.55 8.24 8.24 1fycA1 VAL 68 HA 0.09 0.24 0.94 -0.75 4.13 4.65 1fycA1 VAL 68 HB 0.14 -0.10 0.37 -0.04 2.12 2.49 1fycA1 VAL 68 HG13 0.10 0.01 -0.07 -0.04 0.97 0.97 1fycA1 VAL 68 HG23 0.07 0.03 -0.01 -0.04 0.95 0.99 1fycA1 PRO 69 HA 0.17 -0.01 0.32 -0.51 4.44 4.41 1fycA1 PRO 69 HB2 0.03 0.10 -0.06 -0.04 2.28 2.31 1fycA1 PRO 69 HB3 -0.03 -0.00 -0.01 -0.04 2.02 1.94 1fycA1 PRO 69 HG2 0.04 0.07 -0.03 -0.04 2.03 2.07 1fycA1 PRO 69 HG3 0.01 0.05 -0.01 -0.04 2.03 2.04 1fycA1 PRO 69 HD2 0.07 0.07 0.20 -0.04 3.68 3.98 1fycA1 PRO 69 HD3 0.05 0.45 -0.09 -0.04 3.65 4.02 1fycA1 GLU 70 H 0.27 -0.04 -0.06 -0.55 8.60 8.23 1fycA1 GLU 70 HA 0.22 -0.08 0.07 -0.75 4.29 3.75 1fycA1 GLU 70 HB2 0.15 0.40 -0.99 -0.04 2.09 1.61 1fycA1 GLU 70 HB3 0.34 -0.36 -0.14 -0.04 1.99 1.80 1fycA1 GLU 70 HG2 0.10 -0.28 0.08 -0.04 2.34 2.19 1fycA1 GLU 70 HG3 0.09 0.02 0.02 -0.04 2.34 2.43 1fycA1 GLY 71 H 0.08 0.21 0.08 -0.55 8.43 8.25 1fycA1 GLY 71 HA2 0.04 0.03 0.31 -0.51 4.01 3.88 1fycA1 GLY 71 HA3 0.05 0.15 0.78 -0.51 4.01 4.48 1fycA1 THR 72 H 0.07 0.30 -0.04 -0.55 8.28 8.06 1fycA1 THR 72 HA 0.03 0.06 0.45 -0.75 4.39 4.18 1fycA1 THR 72 HB 0.06 -0.04 0.04 -0.04 4.32 4.33 1fycA1 THR 72 HG23 0.03 -0.02 -0.19 -0.04 1.22 1.00 1fycA1 ARG 73 H 0.02 0.20 0.15 -0.55 8.46 8.27 1fycA1 ARG 73 HA 0.00 0.04 0.94 -0.75 4.34 4.57 1fycA1 ARG 73 HB2 0.01 0.08 -0.05 -0.04 1.90 1.89 1fycA1 ARG 73 HB3 0.01 0.00 0.17 -0.04 1.80 1.94 1fycA1 ARG 73 HG2 -0.00 -0.00 -0.44 -0.04 1.67 1.18 1fycA1 ARG 73 HG3 -0.00 0.01 -0.22 -0.04 1.67 1.42 1fycA1 ARG 73 HD2 0.00 0.01 -0.05 -0.04 3.22 3.14 1fycA1 ARG 73 HD3 0.00 -0.00 -0.07 -0.04 3.22 3.11 1fycA1 ASP 74 H -0.01 0.13 0.19 -0.55 8.40 8.17 1fycA1 ASP 74 HA -0.00 0.23 0.94 -0.75 4.63 5.04 1fycA1 ASP 74 HB2 -0.01 -0.05 0.08 -0.04 2.71 2.69 1fycA1 ASP 74 HB3 -0.01 -0.03 -0.01 -0.04 2.70 2.61 1fycA1 VAL 75 H -0.02 0.23 0.33 -0.55 8.24 8.23 1fycA1 VAL 75 HA -0.02 0.03 0.33 -0.75 4.13 3.72 1fycA1 VAL 75 HB -0.03 -0.21 0.03 -0.04 2.12 1.88 1fycA1 VAL 75 HG13 -0.01 0.03 0.19 -0.04 0.97 1.13 1fycA1 VAL 75 HG23 -0.02 0.02 -0.38 -0.04 0.95 0.53 1fycA1 PRO 76 HA -0.05 0.14 0.40 -0.51 4.44 4.42 1fycA1 PRO 76 HB2 -0.04 0.05 -0.02 -0.04 2.28 2.23 1fycA1 PRO 76 HB3 -0.03 0.03 -0.09 -0.04 2.02 1.89 1fycA1 PRO 76 HG2 -0.03 0.20 -0.17 -0.04 2.03 1.99 1fycA1 PRO 76 HG3 -0.02 -0.25 -0.29 -0.04 2.03 1.42 1fycA1 PRO 76 HD2 -0.03 0.23 0.03 -0.04 3.68 3.87 1fycA1 PRO 76 HD3 -0.02 0.14 -0.26 -0.04 3.65 3.47 1fycA1 LEU 77 H -0.05 -0.06 -0.75 -0.55 8.37 6.97 1fycA1 LEU 77 HA -0.10 0.28 0.69 -0.75 4.35 4.47 1fycA1 LEU 77 HB2 -0.06 -0.04 -0.06 -0.04 1.64 1.44 1fycA1 LEU 77 HB3 -0.04 -0.06 0.07 -0.04 1.64 1.56 1fycA1 LEU 77 HG -0.07 0.23 -0.22 -0.04 1.64 1.54 1fycA1 LEU 77 HD13 -0.06 -0.06 0.09 -0.04 0.93 0.86 1fycA1 LEU 77 HD23 -0.04 0.02 0.02 -0.04 0.89 0.85 1fycA1 GLY 78 H -0.04 0.13 0.06 -0.55 8.43 8.04 1fycA1 GLY 78 HA2 -0.04 0.06 0.26 -0.51 4.01 3.78 1fycA1 GLY 78 HA3 -0.03 0.05 0.26 -0.51 4.01 3.79 1fycA1 THR 79 H -0.04 -0.20 -0.76 -0.55 8.28 6.72 1fycA1 THR 79 HA -0.02 0.03 0.21 -0.75 4.39 3.86 1fycA1 THR 79 HB -0.04 -0.15 0.23 -0.04 4.32 4.32 1fycA1 THR 79 HG23 -0.09 -0.14 -0.06 -0.04 1.22 0.89 1fycA1 PRO 80 HA 0.01 0.02 -0.30 -0.51 4.44 3.66 1fycA1 PRO 80 HB2 0.04 -0.01 -0.06 -0.04 2.28 2.21 1fycA1 PRO 80 HB3 0.03 -0.04 0.07 -0.04 2.02 2.04 1fycA1 PRO 80 HG2 0.02 0.01 0.07 -0.04 2.03 2.09 1fycA1 PRO 80 HG3 0.01 0.01 0.04 -0.04 2.03 2.05 1fycA1 PRO 80 HD2 0.00 0.01 0.10 -0.04 3.68 3.75 1fycA1 PRO 80 HD3 -0.01 0.08 -0.34 -0.04 3.65 3.34 1fycA1 LEU 81 H 0.07 0.35 0.11 -0.55 8.37 8.35 1fycA1 LEU 81 HA 0.10 0.18 0.94 -0.75 4.35 4.80 1fycA1 LEU 81 HB2 0.18 0.20 0.12 -0.04 1.64 2.10 1fycA1 LEU 81 HB3 0.05 -0.00 -0.19 -0.04 1.64 1.46 1fycA1 LEU 81 HG 0.16 -0.09 0.14 -0.04 1.64 1.81 1fycA1 LEU 81 HD13 -0.09 -0.02 -0.04 -0.04 0.93 0.74 1fycA1 LEU 81 HD23 -0.11 0.01 0.12 -0.04 0.89 0.87 1fycA1 CYS 82 H 0.19 0.31 0.38 -0.55 8.50 8.83 1fycA1 CYS 82 HA 0.17 0.33 0.84 -0.75 4.58 5.16 1fycA1 CYS 82 HB2 0.71 0.01 -0.07 -0.04 2.97 3.58 1fycA1 CYS 82 HB3 0.31 -0.11 -0.13 -0.04 2.97 3.00 1fycA1 ILE 83 H 0.11 0.23 0.01 -0.55 8.25 8.04 1fycA1 ILE 83 HA 0.07 0.68 0.98 -0.75 4.18 5.17 1fycA1 ILE 83 HB 0.07 -0.01 0.02 -0.04 1.89 1.93 1fycA1 ILE 83 HG12 -0.20 -0.02 -0.10 -0.04 1.49 1.13 1fycA1 ILE 83 HG13 -0.05 0.08 -0.09 -0.04 1.21 1.11 1fycA1 ILE 83 HG23 0.00 -0.07 0.11 -0.04 0.93 0.93 1fycA1 ILE 83 HD13 0.21 -0.02 -0.25 -0.04 0.88 0.78 1fycA1 ILE 84 H -0.15 0.44 0.20 -0.55 8.25 8.19 1fycA1 ILE 84 HA -0.02 -0.13 0.70 -0.75 4.18 3.98 1fycA1 ILE 84 HB -0.30 0.13 0.08 -0.04 1.89 1.76 1fycA1 ILE 84 HG12 0.00 0.04 -0.02 -0.04 1.49 1.48 1fycA1 ILE 84 HG13 0.08 -0.10 -0.20 -0.04 1.21 0.95 1fycA1 ILE 84 HG23 -0.04 -0.06 0.10 -0.04 0.93 0.90 1fycA1 ILE 84 HD13 -1.20 0.08 -0.01 -0.04 0.88 -0.28 1fycA1 VAL 85 H 0.00 -0.29 0.29 -0.55 8.24 7.70 1fycA1 VAL 85 HA -0.03 0.18 0.47 -0.75 4.13 4.00 1fycA1 VAL 85 HB -0.09 0.23 -0.07 -0.04 2.12 2.14 1fycA1 VAL 85 HG13 0.01 -0.09 -0.08 -0.04 0.97 0.78 1fycA1 VAL 85 HG23 -0.06 0.03 -0.14 -0.04 0.95 0.75 1fycA1 GLU 86 H 0.08 -0.24 0.31 -0.55 8.60 8.20 1fycA1 GLU 86 HA 0.15 -0.05 0.34 -0.75 4.29 3.97 1fycA1 GLU 86 HB2 0.03 -0.33 -0.03 -0.04 2.09 1.72 1fycA1 GLU 86 HB3 0.00 0.36 0.49 -0.04 1.99 2.81 1fycA1 GLU 86 HG2 0.04 0.11 0.10 -0.04 2.34 2.55 1fycA1 GLU 86 HG3 0.04 -0.12 -0.01 -0.04 2.34 2.21 1fycA1 LYS 87 H 0.01 -0.23 -0.08 -0.55 8.42 7.57 1fycA1 LYS 87 HA -0.21 0.08 0.27 -0.75 4.32 3.70 1fycA1 LYS 87 HB2 -0.19 -0.10 0.06 -0.04 1.87 1.60 1fycA1 LYS 87 HB3 -1.18 0.10 -0.08 -0.04 1.79 0.60 1fycA1 LYS 87 HG2 -0.31 -0.19 0.07 -0.04 1.46 1.00 1fycA1 LYS 87 HG3 -0.17 0.07 0.06 -0.04 1.46 1.37 1fycA1 LYS 87 HD2 -0.08 -0.03 -0.01 -0.04 1.69 1.54 1fycA1 LYS 87 HD3 -0.14 0.02 0.00 -0.04 1.68 1.52 1fycA1 LYS 87 HE2 -0.10 0.01 0.00 -0.04 2.99 2.86 1fycA1 LYS 87 HE3 -0.07 0.02 -0.01 -0.04 2.99 2.90 1fycA1 GLU 88 H -0.25 0.06 0.16 -0.55 8.60 8.03 1fycA1 GLU 88 HA -0.17 0.23 0.76 -0.75 4.29 4.35 1fycA1 GLU 88 HB2 -0.10 -0.03 0.10 -0.04 2.09 2.01 1fycA1 GLU 88 HB3 -0.11 0.04 0.03 -0.04 1.99 1.91 1fycA1 GLU 88 HG2 -0.05 -0.03 0.06 -0.04 2.34 2.28 1fycA1 GLU 88 HG3 -0.06 0.04 0.21 -0.04 2.34 2.49 1fycA1 ALA 89 H -0.39 -0.15 -0.12 -0.55 8.40 7.19 1fycA1 ALA 89 HA -0.15 -0.08 0.33 -0.75 4.34 3.68 1fycA1 ALA 89 HB3 -0.00 0.02 -0.08 -0.04 1.41 1.31 1fycA1 ASP 90 H -0.04 0.09 -0.02 -0.55 8.40 7.89 1fycA1 ASP 90 HA -0.02 0.07 0.43 -0.75 4.63 4.36 1fycA1 ASP 90 HB2 -0.04 0.02 0.01 -0.04 2.71 2.66 1fycA1 ASP 90 HB3 -0.05 0.26 -0.07 -0.04 2.70 2.80 1fycA1 ILE 91 H 0.01 0.19 0.14 -0.55 8.25 8.04 1fycA1 ILE 91 HA 0.02 0.22 0.93 -0.75 4.18 4.59 1fycA1 ILE 91 HB 0.02 0.01 -0.02 -0.04 1.89 1.86 1fycA1 ILE 91 HG12 0.03 -0.03 -0.14 -0.04 1.49 1.31 1fycA1 ILE 91 HG13 0.03 -0.12 0.10 -0.04 1.21 1.18 1fycA1 ILE 91 HG23 0.02 0.00 0.01 -0.04 0.93 0.92 1fycA1 ILE 91 HD13 0.02 0.01 -0.01 -0.04 0.88 0.86 1fycA1 SER 92 H 0.05 0.15 -0.02 -0.55 8.46 8.08 1fycA1 SER 92 HA 0.10 -0.07 0.35 -0.75 4.49 4.12 1fycA1 SER 92 HB2 0.03 -0.02 -0.47 -0.04 3.95 3.45 1fycA1 SER 92 HB3 0.17 -0.02 -0.06 -0.04 3.93 3.98 1fycA1 ALA 93 H 0.08 0.09 0.10 -0.55 8.40 8.12 1fycA1 ALA 93 HA 0.08 0.08 0.36 -0.75 4.34 4.11 1fycA1 ALA 93 HB3 0.02 -0.01 0.11 -0.04 1.41 1.50 1fycA1 PHE 94 H 0.04 -0.01 -0.02 -0.55 8.34 7.80 1fycA1 PHE 94 HA -0.11 -0.10 0.37 -0.75 4.62 4.02 1fycA1 PHE 94 HB2 0.03 0.11 -0.58 -0.04 3.15 2.67 1fycA1 PHE 94 HB3 0.02 0.11 0.25 -0.04 3.06 3.40 1fycA1 PHE 94 HD2 -0.08 0.11 -0.02 -0.04 7.28 7.24 1fycA1 PHE 94 HE2 -0.01 -0.03 -0.01 -0.04 7.38 7.29 1fycA1 PHE 94 HZ -0.01 -0.02 -0.01 -0.04 7.32 7.25 1fycA1 ALA 95 H -0.19 -0.00 0.05 -0.55 8.40 7.72 1fycA1 ALA 95 HA -0.06 0.20 0.51 -0.75 4.34 4.24 1fycA1 ALA 95 HB3 -0.07 -0.02 0.05 -0.04 1.41 1.33 1fycA1 ASP 96 H -0.42 -0.09 -0.17 -0.55 8.40 7.18 1fycA1 ASP 96 HA -0.25 0.21 0.78 -0.75 4.63 4.62 1fycA1 ASP 96 HB2 -0.27 -0.04 0.00 -0.04 2.71 2.36 1fycA1 ASP 96 HB3 -0.13 -0.00 0.03 -0.04 2.70 2.56 1fycA1 TYR 97 H -0.01 0.15 -0.03 -0.55 8.29 7.85 1fycA1 TYR 97 HA 0.16 0.07 0.64 -0.75 4.56 4.68 1fycA1 TYR 97 HB2 0.05 -0.01 0.10 -0.04 3.06 3.16 1fycA1 TYR 97 HB3 0.05 0.06 0.00 -0.04 2.98 3.06 1fycA1 TYR 97 HD2 0.08 -0.08 -0.06 -0.04 7.15 7.04 1fycA1 TYR 97 HE2 0.08 -0.06 -0.02 -0.04 6.85 6.81 1fycA1 ARG 98 H 0.12 0.06 -0.00 -0.55 8.46 8.08 1fycA1 ARG 98 HA 0.06 -0.02 0.38 -0.75 4.34 4.00 1fycA1 ARG 98 HB2 0.08 -0.05 0.14 -0.04 1.90 2.02 1fycA1 ARG 98 HB3 0.06 0.03 -0.01 -0.04 1.80 1.84 1fycA1 ARG 98 HG2 0.03 -0.01 0.08 -0.04 1.67 1.73 1fycA1 ARG 98 HG3 0.03 -0.03 0.03 -0.04 1.67 1.66 1fycA1 ARG 98 HD2 0.03 -0.01 -0.03 -0.04 3.22 3.17 1fycA1 ARG 98 HD3 0.03 0.03 -0.05 -0.04 3.22 3.20 1fycA1 PRO 99 HA 0.04 0.07 0.42 -0.51 4.44 4.47 1fycA1 PRO 99 HB2 0.04 0.00 -0.01 -0.04 2.28 2.26 1fycA1 PRO 99 HB3 0.04 0.01 0.04 -0.04 2.02 2.06 1fycA1 PRO 99 HG2 0.09 0.09 -0.16 -0.04 2.03 2.02 1fycA1 PRO 99 HG3 0.07 0.02 -0.04 -0.04 2.03 2.04 1fycA1 PRO 99 HD2 0.18 -0.05 -0.26 -0.04 3.68 3.51 1fycA1 PRO 99 HD3 0.10 0.04 0.07 -0.04 3.65 3.83 1fycA1 THR 100 H 0.02 0.06 0.07 -0.55 8.28 7.88 1fycA1 THR 100 HA 0.01 0.28 0.92 -0.75 4.39 4.86 1fycA1 THR 100 HB -0.01 -0.06 0.12 -0.04 4.32 4.33 1fycA1 THR 100 HG23 0.01 0.05 0.00 -0.04 1.22 1.24 1fycA1 GLU 101 H -0.01 0.10 0.18 -0.55 8.60 8.32 1fycA1 GLU 101 HA -0.04 0.30 0.88 -0.75 4.29 4.68 1fycA1 GLU 101 HB2 -0.02 0.03 0.00 -0.04 2.09 2.06 1fycA1 GLU 101 HB3 -0.02 -0.17 0.09 -0.04 1.99 1.85 1fycA1 GLU 101 HG2 -0.05 0.07 0.15 -0.04 2.34 2.48 1fycA1 GLU 101 HG3 -0.04 0.07 0.00 -0.04 2.34 2.33 1fycA1 VAL 102 H -0.03 0.19 0.11 -0.55 8.24 7.97 1fycA1 VAL 102 HA -0.02 0.18 0.57 -0.75 4.13 4.11 1fycA1 VAL 102 HB -0.02 0.01 0.05 -0.04 2.12 2.12 1fycA1 VAL 102 HG13 -0.02 0.01 0.10 -0.04 0.97 1.02 1fycA1 VAL 102 HG23 -0.03 0.02 -0.01 -0.04 0.95 0.88 1fycA1 THR 103 H -0.01 -0.02 -0.61 -0.55 8.28 7.10 1fycA1 THR 103 HA -0.01 0.16 0.67 -0.75 4.39 4.45 1fycA1 THR 103 HB -0.01 -0.02 0.13 -0.04 4.32 4.38 1fycA1 THR 103 HG23 -0.01 0.01 -0.10 -0.04 1.22 1.08 1fycA1 ASP 104 H -0.01 0.27 0.03 -0.55 8.40 8.15 1fycA1 ASP 104 HA -0.00 0.03 0.38 -0.75 4.63 4.29 1fycA1 ASP 104 HB2 -0.00 -0.01 0.15 -0.04 2.71 2.81 1fycA1 ASP 104 HB3 -0.00 0.02 -0.03 -0.04 2.70 2.65 1fycA1 LEU 105 H 0.00 0.18 0.26 -0.55 8.37 8.26 1fycA1 LEU 105 HA -0.00 -0.03 0.37 -0.75 4.35 3.94 1fycA1 LEU 105 HB2 0.00 0.01 0.15 -0.04 1.64 1.76 1fycA1 LEU 105 HB3 0.00 -0.02 0.16 -0.04 1.64 1.74 1fycA1 LEU 105 HG 0.00 0.21 -0.17 -0.04 1.64 1.63 1fycA1 LEU 105 HD13 -0.00 -0.03 0.02 -0.04 0.93 0.87 1fycA1 LEU 105 HD23 0.00 -0.01 0.00 -0.04 0.89 0.84 1fycA1 LYS 106 H -0.00 0.07 0.13 -0.55 8.42 8.06 1fycA1 LYS 106 HA 0.00 0.09 0.13 -0.75 4.32 3.79 1fycA1 LYS 106 HB2 -0.00 -0.02 0.12 -0.04 1.87 1.93 1fycA1 LYS 106 HB3 0.00 0.00 0.06 -0.04 1.79 1.82 1fycA1 LYS 106 HG2 0.00 -0.01 0.04 -0.04 1.46 1.45 1fycA1 LYS 106 HG3 -0.00 0.04 0.03 -0.04 1.46 1.49 1fycA1 LYS 106 HD2 -0.00 0.02 0.03 -0.04 1.69 1.69 1fycA1 LYS 106 HD3 -0.00 -0.02 0.05 -0.04 1.68 1.67 1fycA1 LYS 106 HE2 -0.00 0.00 0.02 -0.04 2.99 2.97 1fycA1 LYS 106 HE3 -0.00 -0.00 0.02 -0.04 2.99 2.96