============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. TYR 18 0.840 10.409 -4.290 5.846 -99.200 -91.000 TYR 21 0.840 9.626 -10.170 4.624 -99.200 -91.000 TYR 27 0.840 9.028 -10.255 16.905 -99.200 -91.000 PHE 30 1.000 1.873 -2.712 18.902 -99.200 -91.000 HIS 31 0.900 3.548 1.333 9.232 -99.200 -91.000 PHE 41 1.000 4.227 2.131 19.633 -99.200 -91.000 TRP 67 1.040 12.665 11.486 21.982 -99.200 -91.000 TRP6 67 1.020 12.015 13.758 22.003 -99.200 -91.000 HIS 83 0.900 22.146 7.030 -2.133 -99.200 -91.000 PHE 100 1.000 22.972 1.337 7.780 -99.200 -91.000 HIS 117 0.900 20.718 -7.077 16.826 -99.200 -91.000 HIS 130 0.900 13.725 -6.958 43.129 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3cfyA1 LEU 1 HA 0.03 -0.03 0.19 -0.75 4.35 3.78 3cfyA1 LEU 1 HB2 0.03 -0.08 0.08 -0.04 1.64 1.63 3cfyA1 LEU 1 HB3 0.03 -0.02 -0.05 -0.04 1.64 1.56 3cfyA1 LEU 1 HG 0.02 0.02 0.03 -0.04 1.64 1.67 3cfyA1 LEU 1 HD13 0.02 -0.01 0.01 -0.04 0.93 0.91 3cfyA1 LEU 1 HD23 0.02 -0.00 0.01 -0.04 0.89 0.88 3cfyA1 ARG 2 H 0.05 0.11 0.08 -0.55 8.46 8.15 3cfyA1 ARG 2 HA 0.06 0.17 0.72 -0.75 4.34 4.54 3cfyA1 ARG 2 HB2 0.05 -0.06 0.05 -0.04 1.90 1.89 3cfyA1 ARG 2 HB3 0.07 -0.05 0.12 -0.04 1.80 1.90 3cfyA1 ARG 2 HG2 0.09 0.02 -0.12 -0.04 1.67 1.62 3cfyA1 ARG 2 HG3 0.07 0.17 0.01 -0.04 1.67 1.88 3cfyA1 ARG 2 HD2 0.03 -0.02 -0.07 -0.04 3.22 3.12 3cfyA1 ARG 2 HD3 0.05 -0.05 -0.05 -0.04 3.22 3.13 3cfyA1 PRO 3 HA 0.08 0.07 0.50 -0.51 4.44 4.59 3cfyA1 PRO 3 HB2 0.13 -0.07 0.00 -0.04 2.28 2.30 3cfyA1 PRO 3 HB3 0.05 0.01 0.07 -0.04 2.02 2.11 3cfyA1 PRO 3 HG2 0.12 0.01 0.09 -0.04 2.03 2.21 3cfyA1 PRO 3 HG3 0.07 0.08 0.10 -0.04 2.03 2.23 3cfyA1 PRO 3 HD2 0.12 0.25 0.37 -0.04 3.68 4.38 3cfyA1 PRO 3 HD3 0.07 0.30 0.40 -0.04 3.65 4.38 3cfyA1 ARG 4 H 0.11 0.16 0.27 -0.55 8.46 8.44 3cfyA1 ARG 4 HA 0.25 0.21 0.97 -0.75 4.34 5.01 3cfyA1 ARG 4 HB2 0.17 -0.01 0.18 -0.04 1.90 2.20 3cfyA1 ARG 4 HB3 0.38 -0.04 -0.09 -0.04 1.80 2.01 3cfyA1 ARG 4 HG2 0.51 -0.03 -0.01 -0.04 1.67 2.10 3cfyA1 ARG 4 HG3 0.19 0.12 -0.06 -0.04 1.67 1.88 3cfyA1 ARG 4 HD2 0.10 0.01 -0.16 -0.04 3.22 3.12 3cfyA1 ARG 4 HD3 0.09 -0.09 -0.08 -0.04 3.22 3.09 3cfyA1 VAL 5 H 0.16 0.90 0.34 -0.55 8.24 9.09 3cfyA1 VAL 5 HA 0.02 0.21 1.01 -0.75 4.13 4.62 3cfyA1 VAL 5 HB 0.00 0.06 0.03 -0.04 2.12 2.17 3cfyA1 VAL 5 HG13 -0.06 -0.03 -0.25 -0.04 0.97 0.59 3cfyA1 VAL 5 HG23 -0.48 -0.01 -0.23 -0.04 0.95 0.19 3cfyA1 LEU 6 H 0.06 0.67 0.33 -0.55 8.37 8.88 3cfyA1 LEU 6 HA -0.03 0.21 1.01 -0.75 4.35 4.78 3cfyA1 LEU 6 HB2 -0.00 0.05 -0.04 -0.04 1.64 1.60 3cfyA1 LEU 6 HB3 0.02 -0.00 0.05 -0.04 1.64 1.66 3cfyA1 LEU 6 HG -0.13 -0.07 -0.34 -0.04 1.64 1.06 3cfyA1 LEU 6 HD13 -0.90 0.02 -0.16 -0.04 0.93 -0.14 3cfyA1 LEU 6 HD23 0.01 -0.02 -0.13 -0.04 0.89 0.71 3cfyA1 LEU 7 H -0.03 0.63 0.36 -0.55 8.37 8.79 3cfyA1 LEU 7 HA 0.03 0.15 0.92 -0.75 4.35 4.70 3cfyA1 LEU 7 HB2 0.07 0.14 0.00 -0.04 1.64 1.82 3cfyA1 LEU 7 HB3 0.17 -0.13 0.13 -0.04 1.64 1.77 3cfyA1 LEU 7 HG 0.07 0.03 -0.09 -0.04 1.64 1.61 3cfyA1 LEU 7 HD13 0.08 -0.03 -0.11 -0.04 0.93 0.83 3cfyA1 LEU 7 HD23 0.19 -0.01 -0.11 -0.04 0.89 0.93 3cfyA1 VAL 8 H 0.03 0.73 0.23 -0.55 8.24 8.69 3cfyA1 VAL 8 HA -0.00 0.22 0.96 -0.75 4.13 4.55 3cfyA1 VAL 8 HB -0.00 -0.10 0.22 -0.04 2.12 2.20 3cfyA1 VAL 8 HG13 -0.03 -0.01 -0.24 -0.04 0.97 0.64 3cfyA1 VAL 8 HG23 -0.04 0.02 -0.23 -0.04 0.95 0.67 3cfyA1 GLU 9 H 0.15 0.65 0.18 -0.55 8.60 9.04 3cfyA1 GLU 9 HA 0.07 0.08 0.94 -0.75 4.29 4.63 3cfyA1 GLU 9 HB2 0.16 0.03 -0.09 -0.04 2.09 2.15 3cfyA1 GLU 9 HB3 0.08 -0.05 -0.22 -0.04 1.99 1.76 3cfyA1 GLU 9 HG2 0.14 0.09 -0.35 -0.04 2.34 2.18 3cfyA1 GLU 9 HG3 0.18 -0.01 -0.19 -0.04 2.34 2.28 3cfyA1 ASP 10 H 0.04 0.19 0.20 -0.55 8.40 8.28 3cfyA1 ASP 10 HA 0.03 0.21 0.80 -0.75 4.63 4.91 3cfyA1 ASP 10 HB2 0.01 -0.02 0.13 -0.04 2.71 2.79 3cfyA1 ASP 10 HB3 0.01 0.04 0.28 -0.04 2.70 2.99 3cfyA1 SER 11 H 0.02 0.09 0.00 -0.55 8.46 8.03 3cfyA1 SER 11 HA -0.00 0.16 0.65 -0.75 4.49 4.54 3cfyA1 SER 11 HB2 -0.01 0.10 0.13 -0.04 3.95 4.13 3cfyA1 SER 11 HB3 -0.02 0.01 0.22 -0.04 3.93 4.09 3cfyA1 THR 12 H 0.03 0.44 0.14 -0.55 8.28 8.34 3cfyA1 SER 13 H -0.07 0.02 -0.55 -0.55 8.46 7.30 3cfyA1 SER 13 HA -0.10 0.23 0.79 -0.75 4.49 4.66 3cfyA1 SER 13 HB2 -0.08 -0.02 0.01 -0.04 3.95 3.82 3cfyA1 SER 13 HB3 -0.08 0.07 0.05 -0.04 3.93 3.93 3cfyA1 LEU 14 H -0.16 0.21 -0.00 -0.55 8.37 7.87 3cfyA1 LEU 14 HA -0.34 0.10 0.49 -0.75 4.35 3.85 3cfyA1 LEU 14 HB2 -0.18 -0.03 0.12 -0.04 1.64 1.51 3cfyA1 LEU 14 HB3 -0.23 0.14 0.09 -0.04 1.64 1.60 3cfyA1 LEU 14 HG -1.06 0.01 -0.04 -0.04 1.64 0.50 3cfyA1 LEU 14 HD13 -0.27 -0.00 0.04 -0.04 0.93 0.66 3cfyA1 LEU 14 HD23 -0.03 -0.01 -0.01 -0.04 0.89 0.81 3cfyA1 ALA 15 H -0.28 0.18 -0.26 -0.55 8.40 7.50 3cfyA1 ALA 15 HA -0.16 0.09 0.42 -0.75 4.34 3.93 3cfyA1 ALA 15 HB3 -0.69 0.06 -0.06 -0.04 1.41 0.68 3cfyA1 ILE 16 H -0.23 0.23 -0.40 -0.55 8.25 7.30 3cfyA1 ILE 16 HA -0.13 0.13 0.43 -0.75 4.18 3.86 3cfyA1 ILE 16 HB -0.13 0.07 0.01 -0.04 1.89 1.80 3cfyA1 ILE 16 HG12 -0.09 0.01 0.01 -0.04 1.49 1.38 3cfyA1 ILE 16 HG13 -0.16 -0.03 0.03 -0.04 1.21 1.01 3cfyA1 ILE 16 HG23 -0.08 0.01 0.00 -0.04 0.93 0.82 3cfyA1 ILE 16 HD13 -0.07 0.00 0.09 -0.04 0.88 0.86 3cfyA1 LEU 17 H -0.27 0.24 -0.30 -0.55 8.37 7.48 3cfyA1 LEU 17 HA -0.31 0.08 0.52 -0.75 4.35 3.88 3cfyA1 LEU 17 HB2 -0.27 0.04 0.09 -0.04 1.64 1.46 3cfyA1 LEU 17 HB3 -0.44 0.12 0.12 -0.04 1.64 1.40 3cfyA1 LEU 17 HG -0.80 -0.00 -0.25 -0.04 1.64 0.55 3cfyA1 LEU 17 HD13 -0.36 -0.00 0.03 -0.04 0.93 0.55 3cfyA1 LEU 17 HD23 -0.12 -0.00 -0.01 -0.04 0.89 0.71 3cfyA1 TYR 18 H -0.25 0.38 -0.28 -0.55 8.29 7.59 3cfyA1 TYR 18 HA 0.09 0.03 0.50 -0.75 4.56 4.43 3cfyA1 TYR 18 HB2 -0.05 0.12 0.10 -0.04 3.06 3.19 3cfyA1 TYR 18 HB3 0.05 0.00 -0.03 -0.04 2.98 2.96 3cfyA1 TYR 18 HD2 0.16 -0.01 -0.12 -0.04 7.15 7.14 3cfyA1 TYR 18 HE2 0.11 -0.02 -0.09 -0.04 6.85 6.80 3cfyA1 LYS 19 H -0.03 0.34 -0.32 -0.55 8.42 7.85 3cfyA1 LYS 19 HA 0.04 0.11 0.53 -0.75 4.32 4.24 3cfyA1 LYS 19 HB2 -0.06 0.02 0.14 -0.04 1.87 1.93 3cfyA1 LYS 19 HB3 -0.04 0.02 -0.03 -0.04 1.79 1.70 3cfyA1 LYS 19 HG2 -0.02 0.03 -0.07 -0.04 1.46 1.37 3cfyA1 LYS 19 HG3 -0.02 0.05 -0.08 -0.04 1.46 1.37 3cfyA1 LYS 19 HD2 -0.07 -0.09 -0.16 -0.04 1.69 1.33 3cfyA1 LYS 19 HD3 -0.04 0.02 -0.04 -0.04 1.68 1.58 3cfyA1 LYS 19 HE2 -0.02 0.20 -0.13 -0.04 2.99 3.01 3cfyA1 LYS 19 HE3 0.04 -0.06 -0.25 -0.04 2.99 2.67 3cfyA1 GLN 20 H -0.13 0.28 -0.33 -0.55 8.47 7.74 3cfyA1 GLN 20 HA -0.05 0.00 0.50 -0.75 4.36 4.06 3cfyA1 GLN 20 HB2 -0.13 0.00 0.14 -0.04 2.15 2.11 3cfyA1 GLN 20 HB3 -0.27 0.00 0.18 -0.04 2.02 1.90 3cfyA1 GLN 20 HG2 -0.05 0.00 0.07 -0.04 2.40 2.38 3cfyA1 GLN 20 HG3 -0.08 0.00 0.02 -0.04 2.39 2.28 3cfyA1 GLN 20 HE21 0.04 -0.04 -0.05 -0.04 6.97 6.88 3cfyA1 GLN 20 HE22 0.00 0.01 -0.03 -0.04 7.69 7.63 3cfyA1 TYR 21 H -0.08 0.41 -0.21 -0.55 8.29 7.86 3cfyA1 TYR 21 HA 0.02 0.02 0.43 -0.75 4.56 4.28 3cfyA1 TYR 21 HB2 0.09 0.16 0.13 -0.04 3.06 3.40 3cfyA1 TYR 21 HB3 0.05 -0.00 0.02 -0.04 2.98 3.00 3cfyA1 TYR 21 HD2 0.15 -0.01 0.02 -0.04 7.15 7.27 3cfyA1 TYR 21 HE2 0.18 -0.03 -0.06 -0.04 6.85 6.90 3cfyA1 VAL 22 H 0.13 0.28 -0.42 -0.55 8.24 7.68 3cfyA1 VAL 22 HA 0.02 0.13 0.63 -0.75 4.13 4.16 3cfyA1 VAL 22 HB 0.05 0.00 0.07 -0.04 2.12 2.21 3cfyA1 VAL 22 HG13 0.19 -0.01 -0.14 -0.04 0.97 0.97 3cfyA1 VAL 22 HG23 0.15 0.07 -0.03 -0.04 0.95 1.10 3cfyA1 LYS 23 H 0.01 0.22 -0.60 -0.55 8.42 7.50 3cfyA1 LYS 23 HA -0.05 0.10 0.40 -0.75 4.32 4.02 3cfyA1 LYS 23 HB2 -0.01 0.18 0.13 -0.04 1.87 2.12 3cfyA1 LYS 23 HB3 -0.03 -0.03 -0.06 -0.04 1.79 1.63 3cfyA1 LYS 23 HG2 -0.03 0.16 0.11 -0.04 1.46 1.66 3cfyA1 LYS 23 HG3 -0.03 -0.09 0.07 -0.04 1.46 1.37 3cfyA1 LYS 23 HD2 -0.04 0.06 0.11 -0.04 1.69 1.78 3cfyA1 LYS 23 HD3 -0.04 -0.06 0.01 -0.04 1.68 1.55 3cfyA1 LYS 23 HE2 -0.03 -0.03 0.01 -0.04 2.99 2.90 3cfyA1 LYS 23 HE3 -0.03 -0.04 0.00 -0.04 2.99 2.89 3cfyA1 ASP 24 H -0.04 0.09 -0.25 -0.55 8.40 7.65 3cfyA1 ASP 24 HA -0.07 0.23 0.78 -0.75 4.63 4.82 3cfyA1 ASP 24 HB2 -0.03 -0.03 0.06 -0.04 2.71 2.67 3cfyA1 ASP 24 HB3 -0.04 -0.00 0.17 -0.04 2.70 2.79 3cfyA1 GLU 25 H -0.20 0.45 -0.43 -0.55 8.60 7.87 3cfyA1 GLU 25 HA -0.19 0.14 0.78 -0.75 4.29 4.28 3cfyA1 GLU 25 HB2 -0.59 0.25 0.10 -0.04 2.09 1.81 3cfyA1 GLU 25 HB3 -0.95 -0.00 -0.03 -0.04 1.99 0.96 3cfyA1 GLU 25 HG2 -0.10 -0.07 -0.20 -0.04 2.34 1.94 3cfyA1 GLU 25 HG3 -0.05 -0.07 -0.02 -0.04 2.34 2.15 3cfyA1 PRO 26 HA -0.09 0.12 0.32 -0.51 4.44 4.28 3cfyA1 PRO 26 HB2 0.02 0.04 0.23 -0.04 2.28 2.53 3cfyA1 PRO 26 HB3 -0.03 0.00 0.09 -0.04 2.02 2.04 3cfyA1 PRO 26 HG2 0.07 0.04 0.00 -0.04 2.03 2.11 3cfyA1 PRO 26 HG3 0.01 0.01 0.07 -0.04 2.03 2.08 3cfyA1 PRO 26 HD2 -0.13 0.05 0.09 -0.04 3.68 3.65 3cfyA1 PRO 26 HD3 -0.09 0.13 0.19 -0.04 3.65 3.85 3cfyA1 TYR 27 H -0.44 0.54 -0.30 -0.55 8.29 7.53 3cfyA1 TYR 27 HA 0.01 0.17 0.54 -0.75 4.56 4.53 3cfyA1 TYR 27 HB2 0.03 0.06 -0.15 -0.04 3.06 2.96 3cfyA1 TYR 27 HB3 0.02 0.05 -0.07 -0.04 2.98 2.94 3cfyA1 TYR 27 HD2 0.00 0.06 -0.42 -0.04 7.15 6.74 3cfyA1 TYR 27 HE2 0.01 -0.04 -0.15 -0.04 6.85 6.62 3cfyA1 ASP 28 H 0.16 0.63 0.25 -0.55 8.40 8.89 3cfyA1 ASP 28 HA -0.09 0.12 0.80 -0.75 4.63 4.70 3cfyA1 ASP 28 HB2 0.10 0.01 0.15 -0.04 2.71 2.93 3cfyA1 ASP 28 HB3 -0.39 -0.02 0.01 -0.04 2.70 2.26 3cfyA1 ILE 29 H -0.23 0.20 0.19 -0.55 8.25 7.86 3cfyA1 ILE 29 HA -0.05 0.33 1.07 -0.75 4.18 4.78 3cfyA1 ILE 29 HB 0.13 0.04 -0.12 -0.04 1.89 1.90 3cfyA1 ILE 29 HG12 0.02 -0.09 -0.23 -0.04 1.49 1.14 3cfyA1 ILE 29 HG13 0.03 0.11 -0.07 -0.04 1.21 1.23 3cfyA1 ILE 29 HG23 -0.03 0.00 0.04 -0.04 0.93 0.90 3cfyA1 ILE 29 HD13 0.09 -0.02 -0.19 -0.04 0.88 0.72 3cfyA1 PHE 30 H 0.06 0.69 0.38 -0.55 8.34 8.92 3cfyA1 PHE 30 HA 0.01 0.15 0.92 -0.75 4.62 4.94 3cfyA1 PHE 30 HB2 -0.37 -0.01 0.04 -0.04 3.15 2.77 3cfyA1 PHE 30 HB3 -0.21 -0.02 0.02 -0.04 3.06 2.81 3cfyA1 PHE 30 HD2 0.14 0.01 -0.08 -0.04 7.28 7.31 3cfyA1 PHE 30 HE2 0.14 0.02 -0.07 -0.04 7.38 7.42 3cfyA1 PHE 30 HZ 0.11 0.03 -0.06 -0.04 7.32 7.36 3cfyA1 HIS 31 H 0.13 0.23 0.18 -0.55 8.41 8.41 3cfyA1 HIS 31 HA -0.06 0.29 1.14 -0.75 4.63 5.24 3cfyA1 HIS 31 HB2 -0.01 0.01 -0.13 -0.04 3.26 3.09 3cfyA1 HIS 31 HB3 -0.00 -0.00 0.06 -0.04 3.20 3.21 3cfyA1 HIS 31 HD2 -0.01 0.05 0.02 -0.04 6.97 6.99 3cfyA1 HIS 31 HE1 -0.02 -0.07 -0.06 -0.04 7.75 7.55 3cfyA1 VAL 32 H -0.20 0.65 0.40 -0.55 8.24 8.55 3cfyA1 VAL 32 HA -0.35 0.18 0.75 -0.75 4.13 3.96 3cfyA1 VAL 32 HB -0.15 -0.21 -0.00 -0.04 2.12 1.72 3cfyA1 VAL 32 HG13 -0.18 0.06 -0.22 -0.04 0.97 0.59 3cfyA1 VAL 32 HG23 -0.14 0.00 -0.13 -0.04 0.95 0.64 3cfyA1 GLU 33 H -0.19 0.05 0.17 -0.55 8.60 8.09 3cfyA1 GLU 33 HA -0.09 0.50 0.76 -0.75 4.29 4.71 3cfyA1 GLU 33 HB2 -0.08 -0.04 0.11 -0.04 2.09 2.03 3cfyA1 GLU 33 HB3 -0.03 -0.00 0.12 -0.04 1.99 2.03 3cfyA1 GLU 33 HG2 0.00 0.01 0.05 -0.04 2.34 2.36 3cfyA1 GLU 33 HG3 -0.09 0.12 -0.10 -0.04 2.34 2.23 3cfyA1 THR 34 H -0.09 0.03 0.12 -0.55 8.28 7.79 3cfyA1 THR 34 HA -0.04 0.25 0.95 -0.75 4.39 4.79 3cfyA1 THR 34 HB -0.05 -0.07 0.13 -0.04 4.32 4.29 3cfyA1 THR 34 HG23 -0.04 0.05 -0.07 -0.04 1.22 1.12 3cfyA1 GLY 35 H -0.05 0.11 0.12 -0.55 8.43 8.07 3cfyA1 GLY 35 HA2 -0.07 0.16 0.36 -0.51 4.01 3.95 3cfyA1 GLY 35 HA3 -0.06 0.11 0.24 -0.51 4.01 3.79 3cfyA1 ARG 36 H -0.08 0.06 -0.12 -0.55 8.46 7.76 3cfyA1 ARG 36 HA -0.21 0.19 0.52 -0.75 4.34 4.09 3cfyA1 ARG 36 HB2 -0.12 0.11 0.04 -0.04 1.90 1.89 3cfyA1 ARG 36 HB3 -0.10 0.04 0.04 -0.04 1.80 1.73 3cfyA1 ARG 36 HG2 -0.06 0.01 0.00 -0.04 1.67 1.58 3cfyA1 ARG 36 HG3 -0.07 -0.17 -0.05 -0.04 1.67 1.34 3cfyA1 ARG 36 HD2 -0.04 0.03 -0.05 -0.04 3.22 3.11 3cfyA1 ARG 36 HD3 -0.06 0.02 -0.18 -0.04 3.22 2.97 3cfyA1 ASP 37 H -0.08 -0.01 -0.28 -0.55 8.40 7.49 3cfyA1 ASP 37 HA -0.05 0.17 0.53 -0.75 4.63 4.53 3cfyA1 ASP 37 HB2 -0.08 -0.12 0.09 -0.04 2.71 2.57 3cfyA1 ASP 37 HB3 -0.05 0.10 0.02 -0.04 2.70 2.72 3cfyA1 ALA 38 H -0.08 0.24 -0.31 -0.55 8.40 7.70 3cfyA1 ALA 38 HA -0.04 0.08 0.44 -0.75 4.34 4.07 3cfyA1 ALA 38 HB3 -0.06 0.05 0.02 -0.04 1.41 1.38 3cfyA1 ILE 39 H -0.19 0.45 -0.08 -0.55 8.25 7.89 3cfyA1 ILE 39 HA -0.27 0.08 0.34 -0.75 4.18 3.58 3cfyA1 ILE 39 HB -0.46 0.00 0.17 -0.04 1.89 1.57 3cfyA1 ILE 39 HG12 -1.05 0.05 0.04 -0.04 1.49 0.49 3cfyA1 ILE 39 HG13 -0.39 -0.02 0.06 -0.04 1.21 0.82 3cfyA1 ILE 39 HG23 -1.07 0.02 -0.15 -0.04 0.93 -0.31 3cfyA1 ILE 39 HD13 -0.92 -0.01 -0.05 -0.04 0.88 -0.13 3cfyA1 GLN 40 H -0.12 0.34 -0.35 -0.55 8.47 7.79 3cfyA1 GLN 40 HA -0.05 0.07 0.39 -0.75 4.36 4.02 3cfyA1 GLN 40 HB2 -0.04 0.00 0.12 -0.04 2.15 2.19 3cfyA1 GLN 40 HB3 -0.03 -0.00 -0.01 -0.04 2.02 1.94 3cfyA1 GLN 40 HG2 -0.05 0.01 0.01 -0.04 2.40 2.33 3cfyA1 GLN 40 HG3 -0.12 0.06 0.05 -0.04 2.39 2.33 3cfyA1 GLN 40 HE21 -0.04 -0.03 -0.04 -0.04 6.97 6.82 3cfyA1 GLN 40 HE22 -0.05 0.02 -0.03 -0.04 7.69 7.59 3cfyA1 PHE 41 H 0.11 0.36 -0.34 -0.55 8.34 7.91 3cfyA1 PHE 41 HA -0.07 0.01 0.58 -0.75 4.62 4.39 3cfyA1 PHE 41 HB2 -0.07 0.06 0.12 -0.04 3.15 3.23 3cfyA1 PHE 41 HB3 -0.05 0.10 0.09 -0.04 3.06 3.16 3cfyA1 PHE 41 HD2 -0.07 0.02 -0.17 -0.04 7.28 7.02 3cfyA1 PHE 41 HE2 -0.23 0.01 -0.12 -0.04 7.38 7.00 3cfyA1 PHE 41 HZ -0.93 0.04 -0.11 -0.04 7.32 6.27 3cfyA1 ILE 42 H 0.10 0.46 -0.16 -0.55 8.25 8.09 3cfyA1 ILE 42 HA 0.10 0.04 0.40 -0.75 4.18 3.97 3cfyA1 ILE 42 HB 0.09 0.10 0.10 -0.04 1.89 2.13 3cfyA1 ILE 42 HG12 0.12 0.02 -0.11 -0.04 1.49 1.47 3cfyA1 ILE 42 HG13 0.13 0.03 -0.06 -0.04 1.21 1.27 3cfyA1 ILE 42 HG23 0.15 0.02 -0.17 -0.04 0.93 0.89 3cfyA1 ILE 42 HD13 0.04 -0.05 -0.23 -0.04 0.88 0.59 3cfyA1 GLU 43 H 0.04 0.42 -0.12 -0.55 8.60 8.40 3cfyA1 GLU 43 HA 0.09 0.11 0.34 -0.75 4.29 4.08 3cfyA1 GLU 43 HB2 0.06 -0.03 0.08 -0.04 2.09 2.16 3cfyA1 GLU 43 HB3 0.09 -0.02 0.01 -0.04 1.99 2.03 3cfyA1 GLU 43 HG2 0.36 0.03 0.01 -0.04 2.34 2.69 3cfyA1 GLU 43 HG3 0.32 -0.10 -0.04 -0.04 2.34 2.48 3cfyA1 ARG 44 H -0.08 0.17 -0.42 -0.55 8.46 7.57 3cfyA1 ARG 44 HA -0.07 0.13 0.72 -0.75 4.34 4.36 3cfyA1 ARG 44 HB2 -0.09 -0.01 0.08 -0.04 1.90 1.85 3cfyA1 ARG 44 HB3 -0.21 -0.07 0.20 -0.04 1.80 1.67 3cfyA1 ARG 44 HG2 -0.10 0.03 -0.01 -0.04 1.67 1.55 3cfyA1 ARG 44 HG3 -0.08 -0.07 -0.01 -0.04 1.67 1.46 3cfyA1 ARG 44 HD2 -0.16 -0.07 -0.03 -0.04 3.22 2.91 3cfyA1 ARG 44 HD3 -0.26 0.07 -0.17 -0.04 3.22 2.81 3cfyA1 SER 45 H -0.44 0.28 0.13 -0.55 8.46 7.89 3cfyA1 SER 45 HA -0.28 0.05 0.33 -0.75 4.49 3.83 3cfyA1 SER 45 HB2 -1.39 0.07 0.03 -0.04 3.95 2.62 3cfyA1 SER 45 HB3 -0.63 -0.03 -0.01 -0.04 3.93 3.22 3cfyA1 LYS 46 H -0.14 0.18 -0.25 -0.55 8.42 7.66 3cfyA1 LYS 46 HA 0.01 0.09 0.33 -0.75 4.32 3.99 3cfyA1 LYS 46 HB2 -0.03 0.05 0.01 -0.04 1.87 1.86 3cfyA1 LYS 46 HB3 0.00 -0.01 0.08 -0.04 1.79 1.81 3cfyA1 LYS 46 HG2 0.01 0.02 -0.03 -0.04 1.46 1.42 3cfyA1 LYS 46 HG3 -0.04 0.05 -0.38 -0.04 1.46 1.04 3cfyA1 LYS 46 HD2 -0.02 -0.03 -0.07 -0.04 1.69 1.53 3cfyA1 LYS 46 HD3 -0.00 -0.04 -0.01 -0.04 1.68 1.58 3cfyA1 LYS 46 HE2 0.00 -0.02 -0.00 -0.04 2.99 2.93 3cfyA1 LYS 46 HE3 -0.02 0.14 -0.02 -0.04 2.99 3.05 3cfyA1 PRO 47 HA 0.12 0.08 0.33 -0.51 4.44 4.46 3cfyA1 PRO 47 HB2 0.17 0.02 -0.13 -0.04 2.28 2.30 3cfyA1 PRO 47 HB3 0.40 -0.04 -0.18 -0.04 2.02 2.15 3cfyA1 PRO 47 HG2 0.15 0.02 -0.19 -0.04 2.03 1.98 3cfyA1 PRO 47 HG3 0.38 -0.09 -0.16 -0.04 2.03 2.12 3cfyA1 PRO 47 HD2 0.11 0.09 0.06 -0.04 3.68 3.90 3cfyA1 PRO 47 HD3 0.11 0.11 -0.11 -0.04 3.65 3.72 3cfyA1 GLN 48 H 0.08 0.32 0.35 -0.55 8.47 8.68 3cfyA1 GLN 48 HA 0.04 0.24 0.62 -0.75 4.36 4.50 3cfyA1 GLN 48 HB2 0.03 -0.01 0.27 -0.04 2.15 2.40 3cfyA1 GLN 48 HB3 0.01 -0.05 0.05 -0.04 2.02 1.99 3cfyA1 GLN 48 HG2 0.03 -0.02 0.07 -0.04 2.40 2.44 3cfyA1 GLN 48 HG3 0.03 0.09 0.09 -0.04 2.39 2.55 3cfyA1 GLN 48 HE21 0.03 0.08 0.03 -0.04 6.97 7.08 3cfyA1 GLN 48 HE22 0.03 0.03 0.01 -0.04 7.69 7.72 3cfyA1 LEU 49 H 0.03 0.30 0.19 -0.55 8.37 8.35 3cfyA1 LEU 49 HA 0.00 0.28 0.79 -0.75 4.35 4.66 3cfyA1 LEU 49 HB2 -0.03 0.07 -0.22 -0.04 1.64 1.41 3cfyA1 LEU 49 HB3 -0.09 -0.07 -0.02 -0.04 1.64 1.42 3cfyA1 LEU 49 HG -0.03 0.10 -0.08 -0.04 1.64 1.59 3cfyA1 LEU 49 HD13 -0.00 0.02 -0.14 -0.04 0.93 0.76 3cfyA1 LEU 49 HD23 -0.08 -0.05 -0.34 -0.04 0.89 0.38 3cfyA1 ILE 50 H -0.01 0.77 0.29 -0.55 8.25 8.76 3cfyA1 ILE 50 HA 0.00 0.22 0.97 -0.75 4.18 4.62 3cfyA1 ILE 50 HB 0.01 0.03 0.08 -0.04 1.89 1.97 3cfyA1 ILE 50 HG12 0.04 -0.06 -0.14 -0.04 1.49 1.29 3cfyA1 ILE 50 HG13 0.05 0.05 -0.42 -0.04 1.21 0.85 3cfyA1 ILE 50 HG23 -0.00 -0.05 -0.33 -0.04 0.93 0.51 3cfyA1 ILE 50 HD13 0.06 0.01 -0.19 -0.04 0.88 0.71 3cfyA1 ILE 51 H -0.02 0.80 0.30 -0.55 8.25 8.78 3cfyA1 ILE 51 HA -0.06 0.21 0.90 -0.75 4.18 4.48 3cfyA1 ILE 51 HB -0.03 -0.08 0.21 -0.04 1.89 1.95 3cfyA1 ILE 51 HG12 -0.08 -0.01 -0.10 -0.04 1.49 1.26 3cfyA1 ILE 51 HG13 -0.05 0.06 -0.17 -0.04 1.21 1.01 3cfyA1 ILE 51 HG23 -0.15 -0.02 -0.18 -0.04 0.93 0.54 3cfyA1 ILE 51 HD13 -0.06 -0.01 -0.13 -0.04 0.88 0.65 3cfyA1 LEU 52 H -0.06 0.84 0.23 -0.55 8.37 8.84 3cfyA1 LEU 52 HA -0.01 0.09 0.78 -0.75 4.35 4.45 3cfyA1 LEU 52 HB2 -0.01 0.02 -0.16 -0.04 1.64 1.46 3cfyA1 LEU 52 HB3 -0.03 0.02 0.01 -0.04 1.64 1.59 3cfyA1 LEU 52 HG -0.01 -0.07 -0.35 -0.04 1.64 1.17 3cfyA1 LEU 52 HD13 -0.01 -0.01 0.01 -0.04 0.93 0.88 3cfyA1 LEU 52 HD23 0.01 0.06 -0.11 -0.04 0.89 0.81 3cfyA1 ASP 53 H 0.00 0.50 0.34 -0.55 8.40 8.70 3cfyA1 ASP 53 HA -0.03 0.37 0.92 -0.75 4.63 5.14 3cfyA1 ASP 53 HB2 0.04 0.05 0.28 -0.04 2.71 3.03 3cfyA1 ASP 53 HB3 0.02 0.03 0.20 -0.04 2.70 2.90 3cfyA1 LEU 54 H -0.03 0.16 0.21 -0.55 8.37 8.16 3cfyA1 LEU 54 HA 0.01 0.00 0.63 -0.75 4.35 4.24 3cfyA1 LEU 54 HB2 0.01 0.02 0.16 -0.04 1.64 1.78 3cfyA1 LEU 54 HB3 0.04 0.04 0.02 -0.04 1.64 1.70 3cfyA1 LEU 54 HG 0.01 0.06 -0.05 -0.04 1.64 1.62 3cfyA1 LEU 54 HD13 0.14 0.03 -0.03 -0.04 0.93 1.03 3cfyA1 LEU 54 HD23 0.06 -0.03 0.10 -0.04 0.89 0.98 3cfyA1 LYS 55 H 0.01 0.05 0.03 -0.55 8.42 7.96 3cfyA1 LYS 55 HA 0.01 0.17 0.89 -0.75 4.32 4.64 3cfyA1 LYS 55 HB2 0.02 0.04 0.08 -0.04 1.87 1.97 3cfyA1 LYS 55 HB3 0.02 -0.08 0.20 -0.04 1.79 1.89 3cfyA1 LYS 55 HG2 0.01 -0.06 -0.09 -0.04 1.46 1.27 3cfyA1 LYS 55 HG3 0.01 0.11 -0.12 -0.04 1.46 1.41 3cfyA1 LYS 55 HD2 0.00 -0.03 0.01 -0.04 1.69 1.63 3cfyA1 LYS 55 HD3 -0.00 0.01 -0.03 -0.04 1.68 1.62 3cfyA1 LYS 55 HE2 0.00 0.06 -0.01 -0.04 2.99 3.00 3cfyA1 LYS 55 HE3 0.01 -0.02 0.01 -0.04 2.99 2.95 3cfyA1 LEU 56 H 0.00 0.39 0.26 -0.55 8.37 8.48 3cfyA1 LEU 56 HA -0.00 0.17 0.85 -0.75 4.35 4.62 3cfyA1 LEU 56 HB2 -0.01 0.23 -0.01 -0.04 1.64 1.81 3cfyA1 LEU 56 HB3 -0.02 -0.23 0.07 -0.04 1.64 1.43 3cfyA1 LEU 56 HG -0.00 0.02 -0.62 -0.04 1.64 1.00 3cfyA1 LEU 56 HD13 -0.02 -0.01 -0.23 -0.04 0.93 0.62 3cfyA1 LEU 56 HD23 -0.00 0.04 -0.21 -0.04 0.89 0.68 3cfyA1 PRO 57 HA -0.01 0.15 0.38 -0.51 4.44 4.45 3cfyA1 PRO 57 HB2 -0.01 0.06 0.03 -0.04 2.28 2.33 3cfyA1 PRO 57 HB3 -0.01 0.05 0.12 -0.04 2.02 2.14 3cfyA1 PRO 57 HG2 -0.02 -0.08 0.10 -0.04 2.03 1.98 3cfyA1 PRO 57 HG3 -0.01 0.10 0.10 -0.04 2.03 2.17 3cfyA1 PRO 57 HD2 -0.02 0.05 0.35 -0.04 3.68 4.01 3cfyA1 PRO 57 HD3 -0.01 0.15 0.27 -0.04 3.65 4.02 3cfyA1 ASP 58 H -0.02 -0.12 -0.15 -0.55 8.40 7.56 3cfyA1 ASP 58 HA -0.01 0.32 1.02 -0.75 4.63 5.20 3cfyA1 ASP 58 HB2 -0.03 0.09 0.07 -0.04 2.71 2.80 3cfyA1 ASP 58 HB3 -0.03 0.05 0.01 -0.04 2.70 2.69 3cfyA1 MET 59 H -0.01 0.07 0.03 -0.55 8.47 8.01 3cfyA1 MET 59 HA 0.00 0.19 0.58 -0.75 4.52 4.53 3cfyA1 MET 59 HB2 0.00 -0.06 0.16 -0.04 2.15 2.21 3cfyA1 MET 59 HB3 -0.02 0.13 -0.17 -0.04 2.03 1.94 3cfyA1 MET 59 HG2 -0.03 -0.29 -0.09 -0.04 2.63 2.18 3cfyA1 MET 59 HG3 -0.02 0.30 -0.14 -0.04 2.56 2.66 3cfyA1 MET 59 HE3 -0.05 0.05 -0.20 -0.04 2.10 1.86 3cfyA1 SER 60 H 0.01 0.13 0.16 -0.55 8.46 8.22 3cfyA1 SER 60 HA 0.02 0.26 0.83 -0.75 4.49 4.84 3cfyA1 SER 60 HB2 0.02 0.12 0.15 -0.04 3.95 4.20 3cfyA1 SER 60 HB3 0.03 -0.05 0.13 -0.04 3.93 4.00 3cfyA1 GLY 61 H 0.02 0.45 0.37 -0.55 8.43 8.72 3cfyA1 GLY 61 HA2 0.01 0.13 0.59 -0.51 4.01 4.22 3cfyA1 GLY 61 HA3 0.01 0.11 0.38 -0.51 4.01 4.00 3cfyA1 GLU 62 H 0.04 0.11 0.05 -0.55 8.60 8.25 3cfyA1 GLU 62 HA 0.05 0.13 0.41 -0.75 4.29 4.12 3cfyA1 GLU 62 HB2 0.05 -0.00 0.12 -0.04 2.09 2.22 3cfyA1 GLU 62 HB3 0.04 -0.03 0.03 -0.04 1.99 1.99 3cfyA1 GLU 62 HG2 0.04 0.04 -0.10 -0.04 2.34 2.28 3cfyA1 GLU 62 HG3 0.05 0.06 0.05 -0.04 2.34 2.45 3cfyA1 ASP 63 H 0.04 0.02 -0.57 -0.55 8.40 7.35 3cfyA1 ASP 63 HA 0.08 0.11 0.39 -0.75 4.63 4.46 3cfyA1 ASP 63 HB2 0.03 0.19 0.05 -0.04 2.71 2.94 3cfyA1 ASP 63 HB3 0.06 0.06 -0.01 -0.04 2.70 2.77 3cfyA1 VAL 64 H 0.04 0.32 -0.30 -0.55 8.24 7.75 3cfyA1 VAL 64 HA 0.05 0.07 0.54 -0.75 4.13 4.04 3cfyA1 VAL 64 HB 0.02 0.14 0.10 -0.04 2.12 2.34 3cfyA1 VAL 64 HG13 0.00 0.00 -0.13 -0.04 0.97 0.80 3cfyA1 VAL 64 HG23 -0.04 0.01 0.04 -0.04 0.95 0.92 3cfyA1 LEU 65 H 0.06 0.29 -0.10 -0.55 8.37 8.07 3cfyA1 LEU 65 HA 0.07 0.09 0.40 -0.75 4.35 4.16 3cfyA1 LEU 65 HB2 0.05 -0.08 0.09 -0.04 1.64 1.66 3cfyA1 LEU 65 HB3 0.06 0.10 0.03 -0.04 1.64 1.79 3cfyA1 LEU 65 HG 0.04 -0.07 -0.07 -0.04 1.64 1.50 3cfyA1 LEU 65 HD13 0.05 -0.01 -0.07 -0.04 0.93 0.85 3cfyA1 LEU 65 HD23 0.04 0.04 -0.13 -0.04 0.89 0.80 3cfyA1 ASP 66 H 0.09 0.48 -0.16 -0.55 8.40 8.25 3cfyA1 ASP 66 HA 0.06 0.09 0.43 -0.75 4.63 4.45 3cfyA1 ASP 66 HB2 0.11 0.04 0.12 -0.04 2.71 2.95 3cfyA1 ASP 66 HB3 0.08 -0.01 0.00 -0.04 2.70 2.72 3cfyA1 TRP 67 H 0.28 0.27 -0.48 -0.55 7.97 7.51 3cfyA1 TRP 67 HA 0.01 0.03 0.47 -0.75 4.62 4.37 3cfyA1 TRP 67 HB2 0.01 0.02 0.13 -0.04 3.23 3.35 3cfyA1 TRP 67 HB3 0.01 0.18 0.13 -0.04 3.23 3.51 3cfyA1 TRP 67 HD1 0.01 0.06 -0.25 -0.04 7.22 7.00 3cfyA1 TRP 67 HE1 0.00 0.06 -0.05 -0.04 10.20 10.18 3cfyA1 TRP 67 HE3 0.01 -0.00 -0.01 -0.04 7.59 7.55 3cfyA1 TRP 67 HZ2 -0.00 0.04 -0.04 -0.04 7.44 7.40 3cfyA1 TRP 67 HZ3 0.00 -0.03 -0.02 -0.04 7.13 7.04 3cfyA1 TRP 67 HH2 0.00 -0.01 -0.03 -0.04 7.19 7.12 3cfyA1 ILE 68 H 0.20 0.33 -0.21 -0.55 8.25 8.02 3cfyA1 ILE 68 HA 0.13 0.03 0.46 -0.75 4.18 4.04 3cfyA1 ILE 68 HB 0.09 0.13 0.18 -0.04 1.89 2.25 3cfyA1 ILE 68 HG12 0.12 0.04 -0.05 -0.04 1.49 1.56 3cfyA1 ILE 68 HG13 0.22 -0.08 -0.05 -0.04 1.21 1.26 3cfyA1 ILE 68 HG23 0.05 0.03 -0.05 -0.04 0.93 0.93 3cfyA1 ILE 68 HD13 0.08 -0.02 -0.15 -0.04 0.88 0.76 3cfyA1 ASN 69 H 0.04 0.37 -0.09 -0.55 8.53 8.30 3cfyA1 ASN 69 HA -0.00 0.11 0.52 -0.75 4.76 4.63 3cfyA1 ASN 69 HB2 0.01 0.01 0.11 -0.04 2.88 2.97 3cfyA1 ASN 69 HB3 -0.00 -0.04 0.07 -0.04 2.79 2.78 3cfyA1 ASN 69 HD21 0.03 0.43 0.14 -0.04 7.03 7.59 3cfyA1 ASN 69 HD22 0.02 -0.18 0.04 -0.04 7.74 7.58 3cfyA1 GLN 70 H -0.07 0.27 -0.29 -0.55 8.47 7.83 3cfyA1 GLN 70 HA -0.10 0.07 0.55 -0.75 4.36 4.14 3cfyA1 GLN 70 HB2 -0.25 0.04 0.18 -0.04 2.15 2.09 3cfyA1 GLN 70 HB3 -0.26 -0.04 -0.01 -0.04 2.02 1.67 3cfyA1 GLN 70 HG2 -0.06 0.06 0.04 -0.04 2.40 2.40 3cfyA1 GLN 70 HG3 -0.09 -0.09 0.01 -0.04 2.39 2.18 3cfyA1 GLN 70 HE21 -0.08 -0.03 0.02 -0.04 6.97 6.84 3cfyA1 GLN 70 HE22 -0.14 0.00 0.00 -0.04 7.69 7.52 3cfyA1 ASN 71 H -0.24 0.46 -0.10 -0.55 8.53 8.10 3cfyA1 ASN 71 HA -0.18 0.15 0.71 -0.75 4.76 4.68 3cfyA1 ASN 71 HB2 -0.30 0.09 0.08 -0.04 2.88 2.71 3cfyA1 ASN 71 HB3 -0.15 0.00 0.11 -0.04 2.79 2.71 3cfyA1 ASN 71 HD21 -1.69 -0.10 -0.01 -0.04 7.03 5.19 3cfyA1 ASN 71 HD22 -1.86 0.11 0.04 -0.04 7.74 5.99 3cfyA1 ASP 72 H -0.07 0.13 -0.66 -0.55 8.40 7.25 3cfyA1 ASP 72 HA -0.02 0.10 0.29 -0.75 4.63 4.25 3cfyA1 ASP 72 HB2 -0.04 -0.03 -0.25 -0.04 2.71 2.35 3cfyA1 ASP 72 HB3 -0.02 -0.02 0.19 -0.04 2.70 2.81 3cfyA1 ILE 73 H 0.01 0.28 0.00 -0.55 8.25 7.99 3cfyA1 ILE 73 HA 0.02 0.22 0.72 -0.75 4.18 4.39 3cfyA1 ILE 73 HB 0.07 -0.10 -0.03 -0.04 1.89 1.78 3cfyA1 ILE 73 HG12 0.05 0.00 -0.01 -0.04 1.49 1.49 3cfyA1 ILE 73 HG13 0.17 -0.12 -0.09 -0.04 1.21 1.13 3cfyA1 ILE 73 HG23 0.06 0.02 -0.13 -0.04 0.93 0.84 3cfyA1 ILE 73 HD13 0.08 0.05 -0.18 -0.04 0.88 0.78 3cfyA1 PRO 74 HA 0.02 0.06 0.61 -0.51 4.44 4.62 3cfyA1 PRO 74 HB2 0.02 0.03 0.22 -0.04 2.28 2.50 3cfyA1 PRO 74 HB3 0.01 -0.01 0.09 -0.04 2.02 2.07 3cfyA1 PRO 74 HG2 0.01 0.02 0.10 -0.04 2.03 2.12 3cfyA1 PRO 74 HG3 0.01 0.05 0.05 -0.04 2.03 2.09 3cfyA1 PRO 74 HD2 0.02 0.10 0.12 -0.04 3.68 3.88 3cfyA1 PRO 74 HD3 0.01 0.28 0.29 -0.04 3.65 4.19 3cfyA1 THR 75 H 0.03 0.41 -0.08 -0.55 8.28 8.10 3cfyA1 THR 75 HA 0.03 0.30 0.76 -0.75 4.39 4.74 3cfyA1 THR 75 HB 0.05 -0.11 -0.13 -0.04 4.32 4.09 3cfyA1 THR 75 HG23 0.05 -0.01 -0.46 -0.04 1.22 0.77 3cfyA1 SER 76 H 0.02 0.48 0.20 -0.55 8.46 8.61 3cfyA1 SER 76 HA 0.00 0.10 0.62 -0.75 4.49 4.46 3cfyA1 SER 76 HB2 0.01 0.01 0.16 -0.04 3.95 4.08 3cfyA1 SER 76 HB3 -0.01 -0.09 -0.00 -0.04 3.93 3.78 3cfyA1 VAL 77 H -0.03 0.26 0.25 -0.55 8.24 8.18 3cfyA1 VAL 77 HA -0.02 0.21 1.05 -0.75 4.13 4.62 3cfyA1 VAL 77 HB -0.00 -0.04 0.14 -0.04 2.12 2.18 3cfyA1 VAL 77 HG13 -0.00 -0.04 -0.20 -0.04 0.97 0.68 3cfyA1 VAL 77 HG23 0.02 0.06 -0.14 -0.04 0.95 0.86 3cfyA1 ILE 78 H -0.06 0.73 0.30 -0.55 8.25 8.67 3cfyA1 ILE 78 HA -0.10 0.13 0.95 -0.75 4.18 4.41 3cfyA1 ILE 78 HB -0.11 -0.06 -0.04 -0.04 1.89 1.65 3cfyA1 ILE 78 HG12 -0.08 0.13 0.03 -0.04 1.49 1.53 3cfyA1 ILE 78 HG13 -0.10 -0.11 -0.19 -0.04 1.21 0.78 3cfyA1 ILE 78 HG23 -0.20 0.02 -0.22 -0.04 0.93 0.49 3cfyA1 ILE 78 HD13 -0.06 -0.01 -0.16 -0.04 0.88 0.61 3cfyA1 ILE 79 H -0.07 0.67 0.29 -0.55 8.25 8.58 3cfyA1 ILE 79 HA -0.12 0.27 0.96 -0.75 4.18 4.54 3cfyA1 ILE 79 HB -0.16 0.03 0.20 -0.04 1.89 1.92 3cfyA1 ILE 79 HG12 0.00 -0.09 -0.09 -0.04 1.49 1.27 3cfyA1 ILE 79 HG13 -0.04 0.07 -0.09 -0.04 1.21 1.11 3cfyA1 ILE 79 HG23 -0.45 -0.01 -0.14 -0.04 0.93 0.29 3cfyA1 ILE 79 HD13 0.05 0.00 -0.14 -0.04 0.88 0.76 3cfyA1 ALA 80 H -0.15 0.75 0.16 -0.55 8.40 8.61 3cfyA1 ALA 80 HA -0.23 0.28 0.65 -0.75 4.34 4.29 3cfyA1 ALA 80 HB3 -0.12 -0.01 -0.11 -0.04 1.41 1.13 3cfyA1 THR 81 H -0.23 0.49 0.19 -0.55 8.28 8.19 3cfyA1 THR 81 HA -0.04 0.09 0.90 -0.75 4.39 4.59 3cfyA1 THR 81 HB -0.13 -0.08 -0.12 -0.04 4.32 3.95 3cfyA1 THR 81 HG23 -0.22 0.01 -0.20 -0.04 1.22 0.77 3cfyA1 ALA 82 H 0.03 0.13 0.21 -0.55 8.40 8.22 3cfyA1 ALA 82 HA 0.06 0.18 0.87 -0.75 4.34 4.69 3cfyA1 ALA 82 HB3 0.06 0.02 0.10 -0.04 1.41 1.55 3cfyA1 HIS 83 H 0.13 0.17 0.13 -0.55 8.41 8.29 3cfyA1 HIS 83 HA 0.05 0.07 0.32 -0.75 4.63 4.31 3cfyA1 HIS 83 HB2 0.03 -0.04 -0.08 -0.04 3.26 3.13 3cfyA1 HIS 83 HB3 0.04 0.07 0.22 -0.04 3.20 3.48 3cfyA1 HIS 83 HD2 0.03 -0.02 0.03 -0.04 6.97 6.97 3cfyA1 HIS 83 HE1 0.02 0.03 0.00 -0.04 7.75 7.75 3cfyA1 GLY 84 H 0.08 0.15 -0.09 -0.55 8.43 8.03 3cfyA1 GLY 84 HA2 0.16 0.13 0.82 -0.51 4.01 4.60 3cfyA1 GLY 84 HA3 0.36 0.05 0.17 -0.51 4.01 4.07 3cfyA1 SER 85 H -0.00 0.08 0.10 -0.55 8.46 8.09 3cfyA1 SER 85 HA -0.06 0.30 0.83 -0.75 4.49 4.80 3cfyA1 SER 85 HB2 -0.06 -0.06 0.18 -0.04 3.95 3.97 3cfyA1 SER 85 HB3 -0.07 0.13 -0.00 -0.04 3.93 3.95 3cfyA1 VAL 86 H -0.07 0.22 0.16 -0.55 8.24 7.99 3cfyA1 VAL 86 HA -0.14 0.15 0.52 -0.75 4.13 3.90 3cfyA1 VAL 86 HB -0.06 -0.04 0.18 -0.04 2.12 2.17 3cfyA1 VAL 86 HG13 -0.06 0.03 -0.09 -0.04 0.97 0.81 3cfyA1 VAL 86 HG23 -0.05 0.03 0.07 -0.04 0.95 0.95 3cfyA1 ASP 87 H -0.07 0.10 -0.01 -0.55 8.40 7.87 3cfyA1 ASP 87 HA -0.06 0.14 0.37 -0.75 4.63 4.32 3cfyA1 ASP 87 HB2 -0.04 -0.07 0.09 -0.04 2.71 2.66 3cfyA1 ASP 87 HB3 -0.03 0.08 -0.05 -0.04 2.70 2.66 3cfyA1 LEU 88 H -0.09 -0.01 -0.33 -0.55 8.37 7.40 3cfyA1 LEU 88 HA -0.03 0.13 0.46 -0.75 4.35 4.15 3cfyA1 LEU 88 HB2 -0.03 -0.21 0.12 -0.04 1.64 1.49 3cfyA1 LEU 88 HB3 0.04 0.07 -0.05 -0.04 1.64 1.65 3cfyA1 LEU 88 HG 0.07 0.05 0.06 -0.04 1.64 1.77 3cfyA1 LEU 88 HD13 0.07 0.01 0.03 -0.04 0.93 1.00 3cfyA1 LEU 88 HD23 0.01 0.01 -0.04 -0.04 0.89 0.84 3cfyA1 ALA 89 H -0.39 0.42 -0.20 -0.55 8.40 7.68 3cfyA1 ALA 89 HA -0.98 0.02 0.43 -0.75 4.34 3.05 3cfyA1 ALA 89 HB3 -0.78 0.04 0.08 -0.04 1.41 0.71 3cfyA1 VAL 90 H -0.18 0.57 -0.05 -0.55 8.24 8.03 3cfyA1 VAL 90 HA -0.08 0.05 0.36 -0.75 4.13 3.71 3cfyA1 VAL 90 HB -0.07 0.04 0.16 -0.04 2.12 2.20 3cfyA1 VAL 90 HG13 -0.04 0.01 -0.11 -0.04 0.97 0.79 3cfyA1 VAL 90 HG23 -0.07 0.02 0.03 -0.04 0.95 0.89 3cfyA1 ASN 91 H -0.07 0.45 -0.18 -0.55 8.53 8.18 3cfyA1 ASN 91 HA -0.02 0.06 0.34 -0.75 4.76 4.39 3cfyA1 ASN 91 HB2 -0.02 0.02 0.12 -0.04 2.88 2.96 3cfyA1 ASN 91 HB3 -0.00 -0.02 0.04 -0.04 2.79 2.77 3cfyA1 ASN 91 HD21 -0.02 -0.07 -0.01 -0.04 7.03 6.89 3cfyA1 ASN 91 HD22 -0.01 -0.08 -0.07 -0.04 7.74 7.54 3cfyA1 LEU 92 H -0.02 0.40 -0.29 -0.55 8.37 7.91 3cfyA1 LEU 92 HA 0.04 0.06 0.61 -0.75 4.35 4.31 3cfyA1 LEU 92 HB2 0.10 0.21 0.20 -0.04 1.64 2.11 3cfyA1 LEU 92 HB3 0.15 -0.01 -0.06 -0.04 1.64 1.68 3cfyA1 LEU 92 HG 0.10 -0.02 -0.01 -0.04 1.64 1.67 3cfyA1 LEU 92 HD13 0.06 -0.01 -0.02 -0.04 0.93 0.93 3cfyA1 LEU 92 HD23 0.26 -0.02 -0.05 -0.04 0.89 1.04 3cfyA1 ILE 93 H -0.01 0.59 -0.02 -0.55 8.25 8.26 3cfyA1 ILE 93 HA 0.02 0.11 0.46 -0.75 4.18 4.02 3cfyA1 ILE 93 HB -0.02 0.04 0.11 -0.04 1.89 1.99 3cfyA1 ILE 93 HG12 0.00 0.15 -0.01 -0.04 1.49 1.59 3cfyA1 ILE 93 HG13 -0.00 -0.07 -0.11 -0.04 1.21 0.98 3cfyA1 ILE 93 HG23 0.00 0.04 -0.10 -0.04 0.93 0.83 3cfyA1 ILE 93 HD13 0.05 -0.04 -0.35 -0.04 0.88 0.50 3cfyA1 GLN 94 H -0.01 0.51 -0.11 -0.55 8.47 8.31 3cfyA1 GLN 94 HA 0.00 0.06 0.47 -0.75 4.36 4.13 3cfyA1 GLN 94 HB2 -0.01 0.04 0.12 -0.04 2.15 2.26 3cfyA1 GLN 94 HB3 -0.00 -0.02 -0.01 -0.04 2.02 1.95 3cfyA1 GLN 94 HG2 -0.01 -0.01 0.03 -0.04 2.40 2.38 3cfyA1 GLN 94 HG3 -0.01 0.08 0.04 -0.04 2.39 2.45 3cfyA1 GLN 94 HE21 -0.01 -0.04 -0.02 -0.04 6.97 6.86 3cfyA1 GLN 94 HE22 -0.01 0.03 -0.01 -0.04 7.69 7.67 3cfyA1 LYS 95 H 0.01 0.20 -0.43 -0.55 8.42 7.65 3cfyA1 LYS 95 HA 0.01 0.07 0.53 -0.75 4.32 4.18 3cfyA1 LYS 95 HB2 0.03 0.03 0.23 -0.04 1.87 2.11 3cfyA1 LYS 95 HB3 0.03 -0.07 0.11 -0.04 1.79 1.82 3cfyA1 LYS 95 HG2 0.02 0.00 0.05 -0.04 1.46 1.48 3cfyA1 LYS 95 HG3 0.02 0.13 0.07 -0.04 1.46 1.64 3cfyA1 LYS 95 HD2 0.03 -0.08 -0.01 -0.04 1.69 1.59 3cfyA1 LYS 95 HD3 0.03 -0.03 0.01 -0.04 1.68 1.66 3cfyA1 LYS 95 HE2 0.02 0.05 -0.00 -0.04 2.99 3.01 3cfyA1 LYS 95 HE3 0.02 -0.02 -0.02 -0.04 2.99 2.93 3cfyA1 GLY 96 H 0.01 0.35 -0.61 -0.55 8.43 7.63 3cfyA1 GLY 96 HA2 0.01 0.04 0.23 -0.51 4.01 3.77 3cfyA1 GLY 96 HA3 0.01 0.14 0.75 -0.51 4.01 4.40 3cfyA1 ALA 97 H 0.02 0.32 0.08 -0.55 8.40 8.27 3cfyA1 ALA 97 HA -0.00 0.05 0.62 -0.75 4.34 4.25 3cfyA1 ALA 97 HB3 0.04 -0.05 -0.11 -0.04 1.41 1.25 3cfyA1 GLU 98 H -0.09 0.78 0.47 -0.55 8.60 9.22 3cfyA1 GLU 98 HA -0.06 0.22 0.79 -0.75 4.29 4.50 3cfyA1 GLU 98 HB2 -0.12 -0.04 0.14 -0.04 2.09 2.04 3cfyA1 GLU 98 HB3 -0.50 -0.07 -0.02 -0.04 1.99 1.36 3cfyA1 GLU 98 HG2 0.09 -0.06 0.09 -0.04 2.34 2.41 3cfyA1 GLU 98 HG3 0.00 0.10 0.02 -0.04 2.34 2.42 3cfyA1 ASP 99 H -0.11 0.26 0.28 -0.55 8.40 8.28 3cfyA1 ASP 99 HA 0.00 0.13 0.33 -0.75 4.63 4.34 3cfyA1 ASP 99 HB2 -0.33 0.16 -0.17 -0.04 2.71 2.33 3cfyA1 ASP 99 HB3 -0.10 -0.09 -0.06 -0.04 2.70 2.40 3cfyA1 PHE 100 H 0.13 0.25 0.00 -0.55 8.34 8.18 3cfyA1 PHE 100 HA -0.03 0.11 0.84 -0.75 4.62 4.78 3cfyA1 PHE 100 HB2 -0.02 0.05 -0.16 -0.04 3.15 2.98 3cfyA1 PHE 100 HB3 -0.01 -0.00 0.12 -0.04 3.06 3.13 3cfyA1 PHE 100 HD2 -0.01 0.03 -0.14 -0.04 7.28 7.11 3cfyA1 PHE 100 HE2 -0.00 -0.01 -0.17 -0.04 7.38 7.16 3cfyA1 PHE 100 HZ 0.00 -0.10 -0.12 -0.04 7.32 7.06 3cfyA1 LEU 101 H -0.17 0.87 0.26 -0.55 8.37 8.77 3cfyA1 LEU 101 HA 0.01 0.11 0.71 -0.75 4.35 4.43 3cfyA1 LEU 101 HB2 -0.12 -0.04 0.06 -0.04 1.64 1.49 3cfyA1 LEU 101 HB3 -0.06 -0.04 -0.01 -0.04 1.64 1.49 3cfyA1 LEU 101 HG -0.08 0.06 -0.09 -0.04 1.64 1.50 3cfyA1 LEU 101 HD13 -0.10 -0.01 -0.13 -0.04 0.93 0.65 3cfyA1 LEU 101 HD23 0.00 -0.01 -0.14 -0.04 0.89 0.70 3cfyA1 GLU 102 H 0.02 0.20 0.13 -0.55 8.60 8.40 3cfyA1 GLU 102 HA -0.02 0.17 0.96 -0.75 4.29 4.65 3cfyA1 GLU 102 HB2 0.12 0.02 -0.01 -0.04 2.09 2.17 3cfyA1 GLU 102 HB3 0.05 0.03 0.05 -0.04 1.99 2.08 3cfyA1 GLU 102 HG2 0.06 0.10 -0.03 -0.04 2.34 2.43 3cfyA1 GLU 102 HG3 0.10 -0.02 0.10 -0.04 2.34 2.48 3cfyA1 LYS 103 H 0.00 0.50 0.18 -0.55 8.42 8.55 3cfyA1 LYS 103 HA 0.05 0.00 0.33 -0.75 4.32 3.95 3cfyA1 LYS 103 HB2 0.04 0.00 -0.06 -0.04 1.87 1.81 3cfyA1 LYS 103 HB3 0.06 0.00 -0.05 -0.04 1.79 1.76 3cfyA1 LYS 103 HG2 0.08 0.00 -0.18 -0.04 1.46 1.32 3cfyA1 LYS 103 HG3 0.02 0.00 -0.39 -0.04 1.46 1.05 3cfyA1 LYS 103 HD2 0.05 0.00 -0.09 -0.04 1.69 1.61 3cfyA1 LYS 103 HD3 0.12 0.01 -0.07 -0.04 1.68 1.71 3cfyA1 LYS 103 HE2 0.11 0.00 -0.05 -0.04 2.99 3.01 3cfyA1 LYS 103 HE3 0.10 0.00 -0.24 -0.04 2.99 2.80 3cfyA1 PRO 104 HA 0.08 -0.07 0.39 -0.51 4.44 4.33 3cfyA1 PRO 104 HB2 0.06 0.08 -0.07 -0.04 2.28 2.31 3cfyA1 PRO 104 HB3 0.05 0.01 0.08 -0.04 2.02 2.12 3cfyA1 PRO 104 HG2 0.03 0.04 0.08 -0.04 2.03 2.14 3cfyA1 PRO 104 HG3 0.03 0.04 0.08 -0.04 2.03 2.14 3cfyA1 PRO 104 HD2 0.03 0.13 0.25 -0.04 3.68 4.05 3cfyA1 PRO 104 HD3 0.04 0.10 0.28 -0.04 3.65 4.02 3cfyA1 ILE 105 H 0.14 0.12 0.11 -0.55 8.25 8.07 3cfyA1 ILE 105 HA 0.00 0.21 0.79 -0.75 4.18 4.43 3cfyA1 ILE 105 HB 0.03 0.02 0.01 -0.04 1.89 1.91 3cfyA1 ILE 105 HG12 -0.03 0.08 -0.39 -0.04 1.49 1.11 3cfyA1 ILE 105 HG13 0.06 -0.20 -0.22 -0.04 1.21 0.81 3cfyA1 ILE 105 HG23 -0.09 0.04 -0.05 -0.04 0.93 0.78 3cfyA1 ILE 105 HD13 -0.14 0.01 -0.16 -0.04 0.88 0.54 3cfyA1 ASN 106 H -0.04 0.13 0.16 -0.55 8.53 8.24 3cfyA1 ASN 106 HA -0.08 0.18 0.54 -0.75 4.76 4.64 3cfyA1 ASN 106 HB2 -0.08 -0.22 0.06 -0.04 2.88 2.60 3cfyA1 ASN 106 HB3 -0.07 0.02 0.15 -0.04 2.79 2.84 3cfyA1 ASN 106 HD21 -0.01 0.08 0.02 -0.04 7.03 7.08 3cfyA1 ASN 106 HD22 -0.02 -0.01 0.04 -0.04 7.74 7.71 3cfyA1 ALA 107 H -0.24 0.21 0.18 -0.55 8.40 8.00 3cfyA1 ALA 107 HA -1.23 0.14 0.51 -0.75 4.34 3.01 3cfyA1 ALA 107 HB3 -0.18 0.05 0.13 -0.04 1.41 1.37 3cfyA1 ASP 108 H -0.13 0.10 -0.07 -0.55 8.40 7.75 3cfyA1 ASP 108 HA -0.07 0.17 0.55 -0.75 4.63 4.54 3cfyA1 ASP 108 HB2 -0.05 -0.02 0.06 -0.04 2.71 2.66 3cfyA1 ASP 108 HB3 -0.04 0.06 0.06 -0.04 2.70 2.75 3cfyA1 ARG 109 H -0.11 0.04 -0.46 -0.55 8.46 7.38 3cfyA1 ARG 109 HA -0.03 0.20 0.72 -0.75 4.34 4.47 3cfyA1 ARG 109 HB2 -0.07 -0.10 0.15 -0.04 1.90 1.83 3cfyA1 ARG 109 HB3 -0.04 0.06 -0.04 -0.04 1.80 1.74 3cfyA1 ARG 109 HG2 -0.03 -0.03 0.02 -0.04 1.67 1.59 3cfyA1 ARG 109 HG3 -0.02 0.03 0.08 -0.04 1.67 1.72 3cfyA1 ARG 109 HD2 -0.02 0.04 0.06 -0.04 3.22 3.27 3cfyA1 ARG 109 HD3 -0.01 0.05 0.03 -0.04 3.22 3.25 3cfyA1 LEU 110 H -0.13 0.37 -0.13 -0.55 8.37 7.93 3cfyA1 LEU 110 HA -0.07 0.05 0.41 -0.75 4.35 3.99 3cfyA1 LEU 110 HB2 -0.17 -0.05 0.02 -0.04 1.64 1.40 3cfyA1 LEU 110 HB3 -0.14 0.15 0.09 -0.04 1.64 1.69 3cfyA1 LEU 110 HG -0.04 0.04 -0.29 -0.04 1.64 1.30 3cfyA1 LEU 110 HD13 -0.21 -0.02 -0.08 -0.04 0.93 0.59 3cfyA1 LEU 110 HD23 -0.09 0.01 -0.05 -0.04 0.89 0.72 3cfyA1 LYS 111 H -0.07 0.37 -0.10 -0.55 8.42 8.06 3cfyA1 LYS 111 HA 0.06 0.08 0.26 -0.75 4.32 3.96 3cfyA1 LYS 111 HB2 -0.02 0.25 0.13 -0.04 1.87 2.18 3cfyA1 LYS 111 HB3 -0.02 -0.08 0.03 -0.04 1.79 1.68 3cfyA1 LYS 111 HG2 0.02 -0.00 -0.11 -0.04 1.46 1.33 3cfyA1 LYS 111 HG3 0.06 -0.01 -0.00 -0.04 1.46 1.47 3cfyA1 LYS 111 HD2 0.01 0.03 -0.04 -0.04 1.69 1.64 3cfyA1 LYS 111 HD3 0.03 0.10 -0.05 -0.04 1.68 1.72 3cfyA1 LYS 111 HE2 -0.02 -0.11 -0.11 -0.04 2.99 2.70 3cfyA1 LYS 111 HE3 -0.00 0.00 -0.06 -0.04 2.99 2.89 3cfyA1 THR 112 H -0.02 0.20 -0.50 -0.55 8.28 7.42 3cfyA1 THR 112 HA -0.00 0.08 0.45 -0.75 4.39 4.16 3cfyA1 THR 112 HB -0.01 0.05 0.13 -0.04 4.32 4.45 3cfyA1 THR 112 HG23 -0.02 -0.01 -0.09 -0.04 1.22 1.06 3cfyA1 SER 113 H 0.00 0.43 -0.19 -0.55 8.46 8.16 3cfyA1 SER 113 HA 0.03 0.03 0.31 -0.75 4.49 4.10 3cfyA1 SER 113 HB2 0.05 0.04 0.11 -0.04 3.95 4.11 3cfyA1 SER 113 HB3 0.03 0.04 0.10 -0.04 3.93 4.05 3cfyA1 VAL 114 H 0.03 0.63 -0.17 -0.55 8.24 8.17 3cfyA1 VAL 114 HA 0.02 0.01 0.34 -0.75 4.13 3.74 3cfyA1 VAL 114 HB 0.04 0.08 0.01 -0.04 2.12 2.21 3cfyA1 VAL 114 HG13 -0.32 0.00 -0.22 -0.04 0.97 0.40 3cfyA1 VAL 114 HG23 -0.04 0.01 -0.08 -0.04 0.95 0.79 3cfyA1 ALA 115 H 0.04 0.41 -0.25 -0.55 8.40 8.05 3cfyA1 ALA 115 HA 0.05 0.05 0.32 -0.75 4.34 4.01 3cfyA1 ALA 115 HB3 0.06 0.02 0.10 -0.04 1.41 1.55 3cfyA1 LEU 116 H -0.05 0.56 -0.14 -0.55 8.37 8.19 3cfyA1 LEU 116 HA -0.09 0.03 0.47 -0.75 4.35 4.01 3cfyA1 LEU 116 HB2 -0.14 0.01 0.08 -0.04 1.64 1.55 3cfyA1 LEU 116 HB3 -0.35 0.07 0.14 -0.04 1.64 1.45 3cfyA1 LEU 116 HG -0.46 0.01 -0.23 -0.04 1.64 0.92 3cfyA1 LEU 116 HD13 -0.10 -0.01 0.03 -0.04 0.93 0.80 3cfyA1 LEU 116 HD23 -0.24 -0.01 -0.03 -0.04 0.89 0.58 3cfyA1 HIS 117 H -0.09 0.54 -0.09 -0.55 8.41 8.23 3cfyA1 HIS 117 HA -0.00 0.03 0.47 -0.75 4.63 4.37 3cfyA1 HIS 117 HB2 -0.03 0.08 0.04 -0.04 3.26 3.31 3cfyA1 HIS 117 HB3 -0.01 -0.03 0.04 -0.04 3.20 3.16 3cfyA1 HIS 117 HD2 0.00 0.00 0.01 -0.04 6.97 6.94 3cfyA1 HIS 117 HE1 -0.00 -0.13 -0.00 -0.04 7.75 7.57 3cfyA1 LEU 118 H 0.02 0.45 -0.23 -0.55 8.37 8.06 3cfyA1 LEU 118 HA 0.01 0.08 0.56 -0.75 4.35 4.25 3cfyA1 LEU 118 HB2 -0.04 0.32 0.12 -0.04 1.64 2.00 3cfyA1 LEU 118 HB3 0.01 0.06 -0.01 -0.04 1.64 1.66 3cfyA1 LEU 118 HG 0.00 0.01 -0.03 -0.04 1.64 1.58 3cfyA1 LEU 118 HD13 -0.07 -0.01 -0.08 -0.04 0.93 0.73 3cfyA1 LEU 118 HD23 -0.12 -0.01 -0.14 -0.04 0.89 0.58 3cfyA1 LYS 119 H -0.00 0.43 -0.22 -0.55 8.42 8.07 3cfyA1 LYS 119 HA 0.01 0.04 0.49 -0.75 4.32 4.11 3cfyA1 LYS 119 HB2 -0.03 0.20 0.29 -0.04 1.87 2.29 3cfyA1 LYS 119 HB3 -0.01 -0.06 -0.01 -0.04 1.79 1.67 3cfyA1 LYS 119 HG2 0.01 -0.04 0.06 -0.04 1.46 1.45 3cfyA1 LYS 119 HG3 0.01 0.16 0.10 -0.04 1.46 1.68 3cfyA1 LYS 119 HD2 -0.01 -0.03 0.01 -0.04 1.69 1.62 3cfyA1 LYS 119 HD3 0.00 -0.03 0.00 -0.04 1.68 1.61 3cfyA1 LYS 119 HE2 -0.01 0.04 -0.13 -0.04 2.99 2.84 3cfyA1 LYS 119 HE3 -0.03 -0.01 -0.00 -0.04 2.99 2.90 3cfyA1 ARG 120 H -0.01 0.48 0.02 -0.55 8.46 8.40 3cfyA1 ARG 120 HA 0.01 0.01 0.40 -0.75 4.34 4.00 3cfyA1 ARG 120 HB2 0.03 0.05 0.16 -0.04 1.90 2.10 3cfyA1 ARG 120 HB3 0.03 0.02 -0.04 -0.04 1.80 1.78 3cfyA1 ARG 120 HG2 0.02 -0.01 0.02 -0.04 1.67 1.66 3cfyA1 ARG 120 HG3 -0.00 -0.04 0.05 -0.04 1.67 1.64 3cfyA1 ARG 120 HD2 -0.06 0.01 0.04 -0.04 3.22 3.16 3cfyA1 ARG 120 HD3 -0.06 0.04 -0.03 -0.04 3.22 3.12 3cfyA1 ALA 121 H 0.03 0.37 -0.30 -0.55 8.40 7.95 3cfyA1 ALA 121 HA 0.02 0.03 0.43 -0.75 4.34 4.07 3cfyA1 ALA 121 HB3 0.03 0.03 0.11 -0.04 1.41 1.54 3cfyA1 LYS 122 H 0.02 0.47 -0.17 -0.55 8.42 8.18 3cfyA1 LYS 122 HA 0.02 0.06 0.54 -0.75 4.32 4.19 3cfyA1 LYS 122 HB2 0.02 0.08 0.16 -0.04 1.87 2.09 3cfyA1 LYS 122 HB3 0.02 0.03 0.21 -0.04 1.79 2.01 3cfyA1 LYS 122 HG2 0.02 -0.02 0.01 -0.04 1.46 1.43 3cfyA1 LYS 122 HG3 0.02 -0.06 -0.12 -0.04 1.46 1.26 3cfyA1 LYS 122 HD2 0.02 -0.02 0.10 -0.04 1.69 1.75 3cfyA1 LYS 122 HD3 0.03 0.03 0.03 -0.04 1.68 1.73 3cfyA1 LYS 122 HE2 0.02 0.03 0.02 -0.04 2.99 3.02 3cfyA1 LYS 122 HE3 0.02 -0.06 0.00 -0.04 2.99 2.91 3cfyA1 LEU 123 H 0.01 0.68 -0.03 -0.55 8.37 8.49 3cfyA1 LEU 123 HA 0.01 0.00 0.37 -0.75 4.35 3.98 3cfyA1 LEU 123 HB2 0.01 0.20 0.15 -0.04 1.64 1.96 3cfyA1 LEU 123 HB3 0.01 0.03 0.00 -0.04 1.64 1.64 3cfyA1 LEU 123 HG 0.01 -0.02 0.03 -0.04 1.64 1.62 3cfyA1 LEU 123 HD13 0.00 -0.02 -0.03 -0.04 0.93 0.85 3cfyA1 LEU 123 HD23 0.01 -0.01 0.00 -0.04 0.89 0.85 3cfyA1 GLU 124 H 0.01 0.43 -0.24 -0.55 8.60 8.26 3cfyA1 GLU 124 HA 0.01 0.03 0.58 -0.75 4.29 4.16 3cfyA1 GLU 124 HB2 0.02 0.12 0.10 -0.04 2.09 2.28 3cfyA1 GLU 124 HB3 0.01 -0.04 0.07 -0.04 1.99 1.99 3cfyA1 GLU 124 HG2 0.01 -0.07 -0.02 -0.04 2.34 2.22 3cfyA1 GLU 124 HG3 0.02 0.18 0.06 -0.04 2.34 2.55 3cfyA1 ASP 125 H 0.01 0.30 -0.38 -0.55 8.40 7.79 3cfyA1 ASP 125 HA 0.01 0.07 0.62 -0.75 4.63 4.58 3cfyA1 ASP 125 HB2 0.01 0.06 0.14 -0.04 2.71 2.88 3cfyA1 ASP 125 HB3 0.01 0.11 0.25 -0.04 2.70 3.03 3cfyA1 LEU 126 H 0.01 0.47 -0.03 -0.55 8.37 8.27 3cfyA1 LEU 126 HA 0.01 0.09 0.20 -0.75 4.35 3.91 3cfyA1 LEU 126 HB2 0.02 -0.05 0.14 -0.04 1.64 1.71 3cfyA1 LEU 126 HB3 0.02 -0.01 0.07 -0.04 1.64 1.67 3cfyA1 LEU 126 HG 0.01 0.38 0.13 -0.04 1.64 2.12 3cfyA1 LEU 126 HD13 0.01 -0.01 -0.03 -0.04 0.93 0.86 3cfyA1 LEU 126 HD23 0.02 -0.04 -0.03 -0.04 0.89 0.80 3cfyA1 VAL 127 H 0.02 0.18 -0.66 -0.55 8.24 7.22 3cfyA1 VAL 127 HA 0.02 0.14 0.91 -0.75 4.13 4.45 3cfyA1 VAL 127 HB 0.02 -0.07 0.07 -0.04 2.12 2.10 3cfyA1 VAL 127 HG13 0.01 0.01 -0.01 -0.04 0.97 0.94 3cfyA1 VAL 127 HG23 0.01 0.01 -0.02 -0.04 0.95 0.92 3cfyA1 GLU 128 H 0.02 0.39 -0.13 -0.55 8.60 8.33 3cfyA1 GLU 128 HA 0.04 0.11 0.88 -0.75 4.29 4.56 3cfyA1 GLU 128 HB2 0.01 0.12 0.23 -0.04 2.09 2.41 3cfyA1 GLU 128 HB3 0.01 -0.05 0.22 -0.04 1.99 2.13 3cfyA1 GLU 128 HG2 0.01 -0.05 0.04 -0.04 2.34 2.30 3cfyA1 GLU 128 HG3 0.02 0.01 -0.03 -0.04 2.34 2.30 3cfyA1 GLY 129 H 0.05 0.29 -0.35 -0.55 8.43 7.88 3cfyA1 GLY 129 HA2 -0.12 -0.01 0.50 -0.51 4.01 3.87 3cfyA1 GLY 129 HA3 -0.03 0.10 0.24 -0.51 4.01 3.81 3cfyA1 HIS 130 H -0.37 0.16 0.02 -0.55 8.41 7.68 3cfyA1 HIS 130 HA 0.01 0.22 0.48 -0.75 4.63 4.58 3cfyA1 HIS 130 HB2 0.00 -0.01 0.05 -0.04 3.26 3.27 3cfyA1 HIS 130 HB3 0.00 0.12 -0.12 -0.04 3.20 3.16 3cfyA1 HIS 130 HD2 0.00 0.04 -0.18 -0.04 6.97 6.79 3cfyA1 HIS 130 HE1 0.00 -0.01 -0.00 -0.04 7.75 7.69