============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. PHE 4 1.000 42.287 52.592 6.219 -99.200 -91.000 HIS 9 0.900 48.680 62.542 3.909 -99.200 -91.000 TYR 26 0.840 58.427 65.244 0.974 -99.200 -91.000 TYR 42 0.840 52.639 48.064 11.764 -99.200 -91.000 PHE 48 1.000 50.237 46.224 0.926 -99.200 -91.000 TYR 50 0.840 61.710 51.090 -3.207 -99.200 -91.000 HIS 65 0.900 46.700 48.734 -11.337 -99.200 -91.000 TYR 73 0.840 41.166 47.388 9.323 -99.200 -91.000 HIS 74 0.900 43.059 41.888 5.900 -99.200 -91.000 PHE 111 1.000 47.514 59.484 -6.602 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ylfB1 SER 7 HA 0.11 0.00 0.19 -0.75 4.49 4.04 1ylfB1 SER 7 HB2 0.08 0.06 0.06 -0.04 3.95 4.11 1ylfB1 SER 7 HB3 0.07 -0.00 0.00 -0.04 3.93 3.96 1ylfB1 SER 8 H 0.08 0.28 0.15 -0.55 8.46 8.42 1ylfB1 SER 8 HA 0.10 0.14 0.78 -0.75 4.49 4.75 1ylfB1 SER 8 HB2 0.05 0.02 0.03 -0.04 3.95 4.02 1ylfB1 SER 8 HB3 0.05 0.03 0.10 -0.04 3.93 4.08 1ylfB1 ARG 9 H 0.09 0.20 0.05 -0.55 8.46 8.25 1ylfB1 ARG 9 HA 0.09 0.07 0.45 -0.75 4.34 4.20 1ylfB1 ARG 9 HB2 0.09 0.00 0.09 -0.04 1.90 2.04 1ylfB1 ARG 9 HB3 0.14 0.08 -0.01 -0.04 1.80 1.96 1ylfB1 ARG 9 HG2 0.13 -0.02 0.06 -0.04 1.67 1.81 1ylfB1 ARG 9 HG3 0.08 -0.05 0.11 -0.04 1.67 1.77 1ylfB1 ARG 9 HD2 0.03 0.14 0.09 -0.04 3.22 3.44 1ylfB1 ARG 9 HD3 0.24 0.02 0.08 -0.04 3.22 3.53 1ylfB1 PHE 10 H 0.24 0.14 -0.38 -0.55 8.34 7.79 1ylfB1 PHE 10 HA 0.07 0.09 0.26 -0.75 4.62 4.29 1ylfB1 PHE 10 HB2 0.11 0.05 0.01 -0.04 3.15 3.28 1ylfB1 PHE 10 HB3 0.10 0.16 0.02 -0.04 3.06 3.30 1ylfB1 PHE 10 HD2 0.11 0.02 -0.13 -0.04 7.28 7.24 1ylfB1 PHE 10 HE2 0.05 0.05 0.00 -0.04 7.38 7.45 1ylfB1 PHE 10 HZ 0.02 -0.01 -0.01 -0.04 7.32 7.28 1ylfB1 SER 11 H 0.12 0.17 -0.41 -0.55 8.46 7.79 1ylfB1 SER 11 HA -0.26 0.04 0.33 -0.75 4.49 3.85 1ylfB1 SER 11 HB2 0.06 0.01 0.09 -0.04 3.95 4.07 1ylfB1 SER 11 HB3 0.05 0.06 0.16 -0.04 3.93 4.16 1ylfB1 ILE 12 H 0.02 0.61 -0.16 -0.55 8.25 8.17 1ylfB1 ILE 12 HA 0.04 0.04 0.43 -0.75 4.18 3.94 1ylfB1 ILE 12 HB 0.04 0.07 0.12 -0.04 1.89 2.08 1ylfB1 ILE 12 HG12 0.03 0.01 -0.02 -0.04 1.49 1.47 1ylfB1 ILE 12 HG13 0.04 0.20 0.05 -0.04 1.21 1.46 1ylfB1 ILE 12 HG23 0.00 -0.02 -0.12 -0.04 0.93 0.75 1ylfB1 ILE 12 HD13 0.03 -0.04 -0.11 -0.04 0.88 0.71 1ylfB1 ALA 13 H -0.01 0.56 -0.25 -0.55 8.40 8.15 1ylfB1 ALA 13 HA 0.03 0.01 0.29 -0.75 4.34 3.92 1ylfB1 ALA 13 HB3 0.06 0.03 0.04 -0.04 1.41 1.49 1ylfB1 VAL 14 H -0.21 0.49 -0.13 -0.55 8.24 7.84 1ylfB1 VAL 14 HA -0.09 0.00 0.38 -0.75 4.13 3.67 1ylfB1 VAL 14 HB -0.26 0.15 0.12 -0.04 2.12 2.10 1ylfB1 VAL 14 HG13 -0.09 -0.01 -0.16 -0.04 0.97 0.66 1ylfB1 VAL 14 HG23 -0.59 0.03 0.02 -0.04 0.95 0.37 1ylfB1 HIS 15 H 0.04 0.51 -0.25 -0.55 8.41 8.17 1ylfB1 HIS 15 HA -0.01 0.00 0.41 -0.75 4.63 4.28 1ylfB1 HIS 15 HB2 -0.04 0.09 0.12 -0.04 3.26 3.39 1ylfB1 HIS 15 HB3 -0.03 0.06 0.11 -0.04 3.20 3.30 1ylfB1 HIS 15 HD2 0.01 -0.09 0.05 -0.04 6.97 6.90 1ylfB1 HIS 15 HE1 -0.03 0.11 -0.03 -0.04 7.75 7.76 1ylfB1 ILE 16 H 0.04 0.77 -0.08 -0.55 8.25 8.43 1ylfB1 ILE 16 HA -0.02 -0.03 0.28 -0.75 4.18 3.66 1ylfB1 ILE 16 HB 0.01 0.11 0.15 -0.04 1.89 2.13 1ylfB1 ILE 16 HG12 -0.03 -0.03 -0.06 -0.04 1.49 1.33 1ylfB1 ILE 16 HG13 -0.03 0.07 -0.01 -0.04 1.21 1.19 1ylfB1 ILE 16 HG23 0.00 -0.01 -0.25 -0.04 0.93 0.63 1ylfB1 ILE 16 HD13 -0.01 -0.03 -0.08 -0.04 0.88 0.73 1ylfB1 LEU 17 H 0.02 0.76 -0.11 -0.55 8.37 8.49 1ylfB1 LEU 17 HA 0.00 -0.01 0.35 -0.75 4.35 3.94 1ylfB1 LEU 17 HB2 -0.01 0.10 0.11 -0.04 1.64 1.80 1ylfB1 LEU 17 HB3 -0.03 -0.07 -0.00 -0.04 1.64 1.50 1ylfB1 LEU 17 HG 0.03 0.11 -0.01 -0.04 1.64 1.73 1ylfB1 LEU 17 HD13 -0.05 -0.03 -0.12 -0.04 0.93 0.69 1ylfB1 LEU 17 HD23 0.03 -0.02 -0.08 -0.04 0.89 0.78 1ylfB1 SER 18 H 0.10 0.50 -0.31 -0.55 8.46 8.20 1ylfB1 SER 18 HA 0.13 -0.00 0.48 -0.75 4.49 4.35 1ylfB1 SER 18 HB2 0.23 0.11 0.11 -0.04 3.95 4.36 1ylfB1 SER 18 HB3 0.34 -0.05 0.03 -0.04 3.93 4.21 1ylfB1 ILE 19 H 0.11 0.55 -0.08 -0.55 8.25 8.28 1ylfB1 ILE 19 HA 0.14 -0.01 0.27 -0.75 4.18 3.83 1ylfB1 ILE 19 HB 0.04 0.14 0.09 -0.04 1.89 2.12 1ylfB1 ILE 19 HG12 0.04 -0.05 -0.05 -0.04 1.49 1.38 1ylfB1 ILE 19 HG13 0.08 0.09 -0.01 -0.04 1.21 1.32 1ylfB1 ILE 19 HG23 0.17 -0.02 -0.21 -0.04 0.93 0.83 1ylfB1 ILE 19 HD13 -0.24 -0.03 -0.21 -0.04 0.88 0.36 1ylfB1 LEU 20 H 0.02 0.52 -0.27 -0.55 8.37 8.09 1ylfB1 LEU 20 HA -0.01 0.05 0.27 -0.75 4.35 3.90 1ylfB1 LEU 20 HB2 -0.04 0.08 -0.01 -0.04 1.64 1.63 1ylfB1 LEU 20 HB3 -0.06 -0.15 -0.00 -0.04 1.64 1.39 1ylfB1 LEU 20 HG -0.01 0.25 -0.06 -0.04 1.64 1.78 1ylfB1 LEU 20 HD13 -0.05 -0.03 -0.21 -0.04 0.93 0.60 1ylfB1 LEU 20 HD23 -0.07 -0.02 -0.24 -0.04 0.89 0.52 1ylfB1 LYS 21 H -0.03 0.33 -0.45 -0.55 8.42 7.71 1ylfB1 LYS 21 HA -0.11 -0.04 0.42 -0.75 4.32 3.84 1ylfB1 LYS 21 HB2 -0.31 -0.05 0.16 -0.04 1.87 1.63 1ylfB1 LYS 21 HB3 -0.34 0.19 0.25 -0.04 1.79 1.85 1ylfB1 LYS 21 HG2 -1.62 -0.05 0.02 -0.04 1.46 -0.23 1ylfB1 LYS 21 HG3 -0.44 0.04 -0.27 -0.04 1.46 0.75 1ylfB1 LYS 21 HD2 -0.19 0.02 0.13 -0.04 1.69 1.62 1ylfB1 LYS 21 HD3 -0.30 -0.09 0.10 -0.04 1.68 1.35 1ylfB1 LYS 21 HE2 -0.17 -0.10 0.05 -0.04 2.99 2.73 1ylfB1 LYS 21 HE3 -0.50 0.02 0.01 -0.04 2.99 2.48 1ylfB1 ASN 22 H 0.08 0.40 -0.11 -0.55 8.53 8.36 1ylfB1 ASN 22 HA 0.05 0.22 1.07 -0.75 4.76 5.35 1ylfB1 ASN 22 HB2 0.15 -0.07 0.16 -0.04 2.88 3.08 1ylfB1 ASN 22 HB3 0.33 -0.03 -0.04 -0.04 2.79 3.01 1ylfB1 ASN 22 HD21 0.11 -0.03 0.00 -0.04 7.03 7.07 1ylfB1 ASN 22 HD22 0.13 -0.04 0.04 -0.04 7.74 7.83 1ylfB1 ASN 23 H 0.02 0.45 -0.31 -0.55 8.53 8.14 1ylfB1 ASN 23 HA 0.00 0.08 0.74 -0.75 4.76 4.83 1ylfB1 ASN 23 HB2 0.01 0.14 -0.03 -0.04 2.88 2.96 1ylfB1 ASN 23 HB3 -0.10 -0.07 -0.02 -0.04 2.79 2.55 1ylfB1 ASN 23 HD21 0.19 -0.09 -0.10 -0.04 7.03 6.98 1ylfB1 ASN 23 HD22 0.12 0.56 -0.01 -0.04 7.74 8.37 1ylfB1 PRO 24 HA -0.01 0.13 0.49 -0.51 4.44 4.54 1ylfB1 PRO 24 HB2 -0.03 -0.12 0.04 -0.04 2.28 2.13 1ylfB1 PRO 24 HB3 -0.02 0.07 0.13 -0.04 2.02 2.16 1ylfB1 PRO 24 HG2 -0.08 -0.05 0.08 -0.04 2.03 1.94 1ylfB1 PRO 24 HG3 -0.04 0.06 0.09 -0.04 2.03 2.10 1ylfB1 PRO 24 HD2 -0.09 0.10 0.22 -0.04 3.68 3.87 1ylfB1 PRO 24 HD3 -0.03 0.17 0.18 -0.04 3.65 3.93 1ylfB1 SER 25 H 0.01 0.12 0.22 -0.55 8.46 8.27 1ylfB1 SER 25 HA -0.03 0.41 0.48 -0.75 4.49 4.60 1ylfB1 SER 25 HB2 0.10 -0.04 -0.06 -0.04 3.95 3.91 1ylfB1 SER 25 HB3 0.11 0.06 0.08 -0.04 3.93 4.15 1ylfB1 SER 26 H -0.02 0.04 -0.20 -0.55 8.46 7.74 1ylfB1 SER 26 HA -0.01 0.23 0.42 -0.75 4.49 4.37 1ylfB1 SER 26 HB2 -0.02 0.04 0.07 -0.04 3.95 3.99 1ylfB1 SER 26 HB3 -0.01 -0.03 0.05 -0.04 3.93 3.90 1ylfB1 LEU 27 H -0.10 0.37 -0.38 -0.55 8.37 7.72 1ylfB1 LEU 27 HA -0.19 0.05 0.62 -0.75 4.35 4.08 1ylfB1 LEU 27 HB2 -0.20 -0.09 0.08 -0.04 1.64 1.40 1ylfB1 LEU 27 HB3 -0.34 0.16 0.01 -0.04 1.64 1.42 1ylfB1 LEU 27 HG -1.11 -0.04 0.05 -0.04 1.64 0.49 1ylfB1 LEU 27 HD13 -0.20 -0.01 0.04 -0.04 0.93 0.72 1ylfB1 LEU 27 HD23 -0.38 0.01 0.02 -0.04 0.89 0.50 1ylfB1 CYS 28 H -0.10 0.30 -0.25 -0.55 8.50 7.91 1ylfB1 CYS 28 HA 0.03 0.03 0.16 -0.75 4.58 4.05 1ylfB1 CYS 28 HB2 -0.06 0.05 0.24 -0.04 2.97 3.16 1ylfB1 CYS 28 HB3 -0.02 -0.04 -0.02 -0.04 2.97 2.85 1ylfB1 THR 29 H 0.06 0.44 0.34 -0.55 8.28 8.56 1ylfB1 THR 29 HA 0.00 0.14 0.56 -0.75 4.39 4.35 1ylfB1 THR 29 HB 0.02 -0.10 0.07 -0.04 4.32 4.28 1ylfB1 THR 29 HG23 -0.00 0.07 -0.15 -0.04 1.22 1.10 1ylfB1 SER 30 H 0.00 0.13 0.10 -0.55 8.46 8.15 1ylfB1 SER 30 HA -0.01 0.14 0.32 -0.75 4.49 4.19 1ylfB1 SER 30 HB2 -0.01 -0.09 0.10 -0.04 3.95 3.90 1ylfB1 SER 30 HB3 -0.02 0.05 0.08 -0.04 3.93 4.00 1ylfB1 ASP 31 H 0.02 -0.00 -0.16 -0.55 8.40 7.70 1ylfB1 ASP 31 HA -0.00 0.04 0.38 -0.75 4.63 4.29 1ylfB1 ASP 31 HB2 0.03 -0.05 0.08 -0.04 2.71 2.72 1ylfB1 ASP 31 HB3 0.02 0.05 -0.05 -0.04 2.70 2.69 1ylfB1 TYR 32 H 0.13 0.01 -0.18 -0.55 8.29 7.70 1ylfB1 TYR 32 HA -0.02 -0.00 0.26 -0.75 4.56 4.04 1ylfB1 TYR 32 HB2 -0.02 -0.03 0.17 -0.04 3.06 3.14 1ylfB1 TYR 32 HB3 -0.02 0.05 0.21 -0.04 2.98 3.17 1ylfB1 TYR 32 HD2 -0.02 -0.01 -0.01 -0.04 7.15 7.07 1ylfB1 TYR 32 HE2 -0.01 0.01 -0.03 -0.04 6.85 6.79 1ylfB1 ALA 34 HA -0.07 -0.18 0.14 -0.75 4.34 3.49 1ylfB1 ALA 34 HB3 -0.04 0.03 -0.12 -0.04 1.41 1.24 1ylfB1 GLU 35 H -0.11 0.70 -0.81 -0.55 8.60 7.83 1ylfB1 GLU 35 HA -0.08 0.01 0.47 -0.75 4.29 3.93 1ylfB1 GLU 35 HB2 -0.09 0.04 0.08 -0.04 2.09 2.07 1ylfB1 GLU 35 HB3 -0.23 0.09 0.14 -0.04 1.99 1.94 1ylfB1 GLU 35 HG2 -0.08 -0.01 0.07 -0.04 2.34 2.27 1ylfB1 GLU 35 HG3 -0.06 -0.07 0.01 -0.04 2.34 2.19 1ylfB1 SER 36 H -0.31 0.62 0.34 -0.55 8.46 8.57 1ylfB1 SER 36 HA -0.21 0.01 0.40 -0.75 4.49 3.94 1ylfB1 SER 36 HB2 -0.31 0.04 0.02 -0.04 3.95 3.66 1ylfB1 SER 36 HB3 -0.29 -0.01 -0.13 -0.04 3.93 3.46 1ylfB1 VAL 37 H -0.22 0.13 -0.31 -0.55 8.24 7.29 1ylfB1 VAL 37 HA -0.22 0.09 0.43 -0.75 4.13 3.67 1ylfB1 VAL 37 HB -0.14 0.02 -0.07 -0.04 2.12 1.88 1ylfB1 VAL 37 HG13 -0.01 -0.02 -0.10 -0.04 0.97 0.80 1ylfB1 VAL 37 HG23 -0.49 -0.00 -0.13 -0.04 0.95 0.29 1ylfB1 ASN 38 H -0.09 0.24 -0.56 -0.55 8.53 7.58 1ylfB1 ASN 38 HA -0.04 0.05 0.37 -0.75 4.76 4.39 1ylfB1 ASN 38 HB2 -0.01 0.04 -0.28 -0.04 2.88 2.59 1ylfB1 ASN 38 HB3 0.00 0.08 0.15 -0.04 2.79 2.98 1ylfB1 ASN 38 HD21 -0.00 -0.08 0.04 -0.04 7.03 6.94 1ylfB1 ASN 38 HD22 0.00 0.00 0.05 -0.04 7.74 7.76 1ylfB1 THR 39 H -0.05 0.48 0.02 -0.55 8.28 8.19 1ylfB1 THR 39 HA -0.01 0.11 0.55 -0.75 4.39 4.28 1ylfB1 THR 39 HB -0.01 0.13 -0.09 -0.04 4.32 4.31 1ylfB1 THR 39 HG23 -0.03 0.01 -0.16 -0.04 1.22 1.00 1ylfB1 ASN 40 H -0.01 0.06 0.14 -0.55 8.53 8.17 1ylfB1 ASN 40 HA -0.02 0.35 0.88 -0.75 4.76 5.21 1ylfB1 ASN 40 HB2 -0.01 0.04 0.15 -0.04 2.88 3.02 1ylfB1 ASN 40 HB3 -0.01 0.07 0.05 -0.04 2.79 2.86 1ylfB1 ASN 40 HD21 -0.01 0.03 0.02 -0.04 7.03 7.03 1ylfB1 ASN 40 HD22 -0.01 0.08 0.05 -0.04 7.74 7.82 1ylfB1 PRO 41 HA -0.02 0.21 0.38 -0.51 4.44 4.50 1ylfB1 PRO 41 HB2 -0.01 0.02 -0.04 -0.04 2.28 2.20 1ylfB1 PRO 41 HB3 -0.01 -0.00 -0.02 -0.04 2.02 1.95 1ylfB1 PRO 41 HG2 -0.01 0.04 0.06 -0.04 2.03 2.08 1ylfB1 PRO 41 HG3 -0.01 0.12 0.04 -0.04 2.03 2.14 1ylfB1 PRO 41 HD2 -0.01 0.05 0.20 -0.04 3.68 3.87 1ylfB1 PRO 41 HD3 -0.02 0.23 0.24 -0.04 3.65 4.06 1ylfB1 VAL 42 H -0.02 0.11 -0.19 -0.55 8.24 7.60 1ylfB1 VAL 42 HA -0.03 0.11 0.48 -0.75 4.13 3.94 1ylfB1 VAL 42 HB -0.02 -0.04 0.04 -0.04 2.12 2.06 1ylfB1 VAL 42 HG13 -0.02 0.02 -0.08 -0.04 0.97 0.85 1ylfB1 VAL 42 HG23 -0.01 0.01 0.02 -0.04 0.95 0.92 1ylfB1 VAL 43 H -0.02 0.08 -0.31 -0.55 8.24 7.44 1ylfB1 VAL 43 HA -0.02 0.07 0.50 -0.75 4.13 3.92 1ylfB1 VAL 43 HB -0.02 0.14 0.16 -0.04 2.12 2.36 1ylfB1 VAL 43 HG13 -0.00 0.02 -0.14 -0.04 0.97 0.80 1ylfB1 VAL 43 HG23 -0.00 -0.01 0.03 -0.04 0.95 0.92 1ylfB1 ILE 44 H -0.03 0.38 -0.04 -0.55 8.25 8.01 1ylfB1 ILE 44 HA -0.03 0.02 0.37 -0.75 4.18 3.78 1ylfB1 ILE 44 HB -0.03 0.00 0.12 -0.04 1.89 1.94 1ylfB1 ILE 44 HG12 -0.04 0.04 -0.01 -0.04 1.49 1.45 1ylfB1 ILE 44 HG13 -0.04 0.42 0.06 -0.04 1.21 1.61 1ylfB1 ILE 44 HG23 -0.03 0.02 -0.13 -0.04 0.93 0.74 1ylfB1 ILE 44 HD13 -0.05 -0.04 -0.06 -0.04 0.88 0.69 1ylfB1 ARG 45 H -0.04 0.41 -0.28 -0.55 8.46 8.00 1ylfB1 ARG 45 HA -0.05 0.03 0.26 -0.75 4.34 3.82 1ylfB1 ARG 45 HB2 -0.05 0.04 0.12 -0.04 1.90 1.98 1ylfB1 ARG 45 HB3 -0.05 -0.01 -0.02 -0.04 1.80 1.68 1ylfB1 ARG 45 HG2 -0.03 -0.03 0.03 -0.04 1.67 1.60 1ylfB1 ARG 45 HG3 -0.03 0.13 0.08 -0.04 1.67 1.81 1ylfB1 ARG 45 HD2 -0.03 -0.02 -0.02 -0.04 3.22 3.12 1ylfB1 ARG 45 HD3 -0.02 -0.00 -0.00 -0.04 3.22 3.15 1ylfB1 LYS 46 H -0.09 0.30 -0.22 -0.55 8.42 7.85 1ylfB1 LYS 46 HA -0.23 0.00 0.45 -0.75 4.32 3.79 1ylfB1 LYS 46 HB2 -0.10 0.07 0.18 -0.04 1.87 1.97 1ylfB1 LYS 46 HB3 -0.13 0.05 0.17 -0.04 1.79 1.84 1ylfB1 LYS 46 HG2 -0.09 -0.06 0.02 -0.04 1.46 1.29 1ylfB1 LYS 46 HG3 -0.41 0.00 -0.05 -0.04 1.46 0.96 1ylfB1 LYS 46 HD2 -0.21 0.03 0.07 -0.04 1.69 1.54 1ylfB1 LYS 46 HD3 -0.09 -0.03 0.03 -0.04 1.68 1.54 1ylfB1 LYS 46 HE2 -0.02 -0.03 0.01 -0.04 2.99 2.90 1ylfB1 LYS 46 HE3 -0.05 0.01 -0.00 -0.04 2.99 2.91 1ylfB1 ILE 47 H -0.11 0.45 -0.15 -0.55 8.25 7.89 1ylfB1 ILE 47 HA -0.10 -0.01 0.18 -0.75 4.18 3.49 1ylfB1 ILE 47 HB -0.01 0.11 0.07 -0.04 1.89 2.02 1ylfB1 ILE 47 HG12 0.14 -0.05 0.01 -0.04 1.49 1.55 1ylfB1 ILE 47 HG13 -0.01 -0.03 -0.01 -0.04 1.21 1.12 1ylfB1 ILE 47 HG23 0.09 -0.02 0.00 -0.04 0.93 0.96 1ylfB1 ILE 47 HD13 0.03 -0.02 -0.07 -0.04 0.88 0.79 1ylfB1 SER 49 HA -0.04 -0.12 0.35 -0.75 4.49 3.93 1ylfB1 SER 49 HB2 -0.14 -0.02 -0.08 -0.04 3.95 3.66 1ylfB1 SER 49 HB3 -0.06 -0.10 0.09 -0.04 3.93 3.81 1ylfB1 TYR 50 H -0.19 0.52 -0.77 -0.55 8.29 7.30 1ylfB1 TYR 50 HA -0.03 0.00 0.48 -0.75 4.56 4.26 1ylfB1 TYR 50 HB2 0.02 0.14 0.13 -0.04 3.06 3.31 1ylfB1 TYR 50 HB3 0.01 0.13 -0.14 -0.04 2.98 2.94 1ylfB1 TYR 50 HD2 0.00 -0.06 -0.00 -0.04 7.15 7.05 1ylfB1 TYR 50 HE2 -0.00 -0.07 -0.01 -0.04 6.85 6.72 1ylfB1 LEU 51 H 0.11 0.66 0.23 -0.55 8.37 8.82 1ylfB1 LEU 51 HA 0.06 0.04 0.32 -0.75 4.35 4.02 1ylfB1 LEU 51 HB2 0.07 0.06 -0.09 -0.04 1.64 1.64 1ylfB1 LEU 51 HB3 0.18 -0.08 -0.07 -0.04 1.64 1.63 1ylfB1 LEU 51 HG 0.14 0.29 0.06 -0.04 1.64 2.09 1ylfB1 LEU 51 HD13 0.09 -0.02 -0.06 -0.04 0.93 0.90 1ylfB1 LEU 51 HD23 0.30 -0.02 -0.09 -0.04 0.89 1.04 1ylfB1 LYS 52 H 0.01 0.19 -0.43 -0.55 8.42 7.64 1ylfB1 LYS 52 HA -0.00 0.18 0.49 -0.75 4.32 4.23 1ylfB1 LYS 52 HB2 -0.00 -0.02 -0.01 -0.04 1.87 1.80 1ylfB1 LYS 52 HB3 -0.01 0.14 0.15 -0.04 1.79 2.04 1ylfB1 LYS 52 HG2 0.00 0.00 -0.08 -0.04 1.46 1.34 1ylfB1 LYS 52 HG3 0.03 0.00 0.05 -0.04 1.46 1.50 1ylfB1 LYS 52 HD2 0.01 -0.03 0.01 -0.04 1.69 1.64 1ylfB1 LYS 52 HD3 -0.00 0.04 0.02 -0.04 1.68 1.69 1ylfB1 LYS 52 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 1ylfB1 LYS 52 HE3 0.03 -0.05 0.05 -0.04 2.99 2.98 1ylfB1 GLN 53 H -0.00 0.81 0.02 -0.55 8.47 8.76 1ylfB1 GLN 53 HA -0.04 -0.02 0.38 -0.75 4.36 3.93 1ylfB1 GLN 53 HB2 0.02 0.17 0.20 -0.04 2.15 2.51 1ylfB1 GLN 53 HB3 -0.02 -0.07 0.05 -0.04 2.02 1.94 1ylfB1 GLN 53 HG2 0.01 0.04 0.10 -0.04 2.40 2.51 1ylfB1 GLN 53 HG3 0.05 -0.04 0.01 -0.04 2.39 2.37 1ylfB1 GLN 53 HE21 0.00 -0.05 0.01 -0.04 6.97 6.89 1ylfB1 GLN 53 HE22 0.02 -0.00 0.01 -0.04 7.69 7.68 1ylfB1 ALA 54 H -0.21 0.33 -0.38 -0.55 8.40 7.60 1ylfB1 ALA 54 HA -0.25 0.10 0.63 -0.75 4.34 4.07 1ylfB1 ALA 54 HB3 -0.75 -0.02 0.06 -0.04 1.41 0.66 1ylfB1 GLY 55 H -0.19 0.48 -0.46 -0.55 8.43 7.71 1ylfB1 GLY 55 HA2 -0.05 0.08 0.31 -0.51 4.01 3.84 1ylfB1 GLY 55 HA3 -0.08 0.02 0.43 -0.51 4.01 3.87 1ylfB1 PHE 56 H -0.24 0.51 0.01 -0.55 8.34 8.06 1ylfB1 PHE 56 HA 0.02 0.10 0.56 -0.75 4.62 4.54 1ylfB1 PHE 56 HB2 0.02 0.02 -0.01 -0.04 3.15 3.14 1ylfB1 PHE 56 HB3 0.01 -0.07 0.01 -0.04 3.06 2.97 1ylfB1 PHE 56 HD2 0.03 -0.00 -0.17 -0.04 7.28 7.10 1ylfB1 PHE 56 HE2 0.05 0.03 -0.17 -0.04 7.38 7.25 1ylfB1 PHE 56 HZ 0.07 -0.04 -0.07 -0.04 7.32 7.23 1ylfB1 VAL 57 H 0.08 0.33 -0.03 -0.55 8.24 8.07 1ylfB1 VAL 57 HA 0.07 0.09 0.98 -0.75 4.13 4.51 1ylfB1 VAL 57 HB -0.09 0.17 0.08 -0.04 2.12 2.24 1ylfB1 VAL 57 HG13 0.06 -0.03 -0.31 -0.04 0.97 0.65 1ylfB1 VAL 57 HG23 0.01 -0.03 -0.46 -0.04 0.95 0.43 1ylfB1 TYR 58 H -0.11 0.40 0.14 -0.55 8.29 8.17 1ylfB1 TYR 58 HA 0.00 0.20 0.82 -0.75 4.56 4.83 1ylfB1 TYR 58 HB2 0.00 0.01 -0.03 -0.04 3.06 3.00 1ylfB1 TYR 58 HB3 0.01 0.04 -0.07 -0.04 2.98 2.92 1ylfB1 TYR 58 HD2 0.00 0.03 -0.40 -0.04 7.15 6.74 1ylfB1 TYR 58 HE2 -0.00 0.05 -0.25 -0.04 6.85 6.61 1ylfB1 VAL 59 H 0.11 0.22 0.09 -0.55 8.24 8.12 1ylfB1 VAL 59 HA -0.04 0.24 1.01 -0.75 4.13 4.58 1ylfB1 VAL 59 HB 0.01 -0.05 0.07 -0.04 2.12 2.12 1ylfB1 VAL 59 HG13 -0.02 0.02 -0.03 -0.04 0.97 0.90 1ylfB1 VAL 59 HG23 -0.02 0.02 -0.18 -0.04 0.95 0.72 1ylfB1 ASN 60 H 0.08 0.65 0.26 -0.55 8.53 8.98 1ylfB1 ASN 60 HA 0.07 0.10 0.88 -0.75 4.76 5.06 1ylfB1 ASN 60 HB2 0.15 0.03 0.02 -0.04 2.88 3.04 1ylfB1 ASN 60 HB3 0.07 0.25 -0.08 -0.04 2.79 2.98 1ylfB1 ASN 60 HD21 -0.03 -0.03 -0.12 -0.04 7.03 6.80 1ylfB1 ASN 60 HD22 0.17 -0.01 -0.16 -0.04 7.74 7.70 1ylfB1 ARG 61 H 0.03 0.20 0.11 -0.55 8.46 8.24 1ylfB1 ARG 61 HA 0.01 0.07 0.79 -0.75 4.34 4.45 1ylfB1 ARG 61 HB2 0.01 0.03 0.05 -0.04 1.90 1.95 1ylfB1 ARG 61 HB3 0.01 -0.02 -0.06 -0.04 1.80 1.69 1ylfB1 ARG 61 HG2 0.00 -0.04 0.02 -0.04 1.67 1.62 1ylfB1 ARG 61 HG3 0.01 0.04 -0.16 -0.04 1.67 1.52 1ylfB1 ARG 61 HD2 0.00 0.03 -0.03 -0.04 3.22 3.19 1ylfB1 ARG 61 HD3 0.00 -0.01 -0.02 -0.04 3.22 3.15 1ylfB1 GLY 62 H 0.01 0.05 -0.05 -0.55 8.43 7.88 1ylfB1 GLY 62 HA2 0.01 -0.13 0.31 -0.51 4.01 3.69 1ylfB1 GLY 62 HA3 0.00 0.02 0.28 -0.51 4.01 3.80 1ylfB1 PRO 63 HA 0.01 -0.07 0.30 -0.51 4.44 4.16 1ylfB1 PRO 63 HB2 0.02 0.05 -0.09 -0.04 2.28 2.22 1ylfB1 PRO 63 HB3 0.01 0.02 0.00 -0.04 2.02 2.01 1ylfB1 PRO 63 HG2 0.01 0.02 0.05 -0.04 2.03 2.06 1ylfB1 PRO 63 HG3 0.00 -0.01 0.04 -0.04 2.03 2.03 1ylfB1 PRO 63 HD2 0.01 0.09 0.14 -0.04 3.68 3.88 1ylfB1 PRO 63 HD3 0.00 0.14 0.45 -0.04 3.65 4.20 1ylfB1 GLY 64 H 0.01 0.03 0.08 -0.55 8.43 8.01 1ylfB1 GLY 64 HA2 0.02 0.27 0.41 -0.51 4.01 4.19 1ylfB1 GLY 64 HA3 0.01 -0.05 0.33 -0.51 4.01 3.79 1ylfB1 GLY 65 H 0.02 0.58 0.32 -0.55 8.43 8.80 1ylfB1 GLY 65 HA2 -0.01 0.08 0.09 -0.51 4.01 3.65 1ylfB1 GLY 65 HA3 0.02 -0.01 0.35 -0.51 4.01 3.86 1ylfB1 ALA 66 H -0.08 0.57 0.35 -0.55 8.40 8.69 1ylfB1 ALA 66 HA -0.40 0.08 0.71 -0.75 4.34 3.97 1ylfB1 ALA 66 HB3 -0.14 0.03 0.08 -0.04 1.41 1.34 1ylfB1 GLY 67 H -0.89 0.44 0.31 -0.55 8.43 7.73 1ylfB1 GLY 67 HA2 -0.19 0.16 0.55 -0.51 4.01 4.02 1ylfB1 GLY 67 HA3 -0.27 0.01 0.35 -0.51 4.01 3.59 1ylfB1 LEU 68 H 0.03 0.17 0.16 -0.55 8.37 8.18 1ylfB1 LEU 68 HA 0.03 0.21 0.74 -0.75 4.35 4.57 1ylfB1 LEU 68 HB2 0.02 -0.05 0.11 -0.04 1.64 1.68 1ylfB1 LEU 68 HB3 0.02 0.16 0.04 -0.04 1.64 1.83 1ylfB1 LEU 68 HG -0.03 -0.07 -0.06 -0.04 1.64 1.44 1ylfB1 LEU 68 HD13 -0.08 0.01 0.04 -0.04 0.93 0.86 1ylfB1 LEU 68 HD23 -0.02 0.05 0.03 -0.04 0.89 0.90 1ylfB1 LEU 69 H 0.12 0.67 0.18 -0.55 8.37 8.80 1ylfB1 LEU 69 HA 0.12 0.12 0.81 -0.75 4.35 4.64 1ylfB1 LEU 69 HB2 0.13 0.14 -0.31 -0.04 1.64 1.56 1ylfB1 LEU 69 HB3 0.08 -0.01 -0.02 -0.04 1.64 1.65 1ylfB1 LEU 69 HG 0.26 -0.14 -0.48 -0.04 1.64 1.24 1ylfB1 LEU 69 HD13 0.09 0.01 -0.22 -0.04 0.93 0.77 1ylfB1 LEU 69 HD23 0.06 0.00 -0.06 -0.04 0.89 0.85 1ylfB1 LYS 70 H 0.07 0.21 0.12 -0.55 8.42 8.27 1ylfB1 LYS 70 HA 0.01 0.12 0.85 -0.75 4.32 4.54 1ylfB1 LYS 70 HB2 0.05 -0.00 0.05 -0.04 1.87 1.93 1ylfB1 LYS 70 HB3 -0.02 0.02 -0.05 -0.04 1.79 1.71 1ylfB1 LYS 70 HG2 0.12 0.00 -0.35 -0.04 1.46 1.20 1ylfB1 LYS 70 HG3 0.27 0.04 -0.09 -0.04 1.46 1.65 1ylfB1 LYS 70 HD2 0.05 -0.02 -0.01 -0.04 1.69 1.67 1ylfB1 LYS 70 HD3 0.03 -0.02 0.03 -0.04 1.68 1.68 1ylfB1 LYS 70 HE2 0.08 0.07 -0.03 -0.04 2.99 3.07 1ylfB1 LYS 70 HE3 0.13 0.03 -0.03 -0.04 2.99 3.08 1ylfB1 ASP 71 H -0.09 0.14 0.12 -0.55 8.40 8.02 1ylfB1 ASP 71 HA -0.06 0.11 0.66 -0.75 4.63 4.59 1ylfB1 ASP 71 HB2 -0.35 0.02 0.15 -0.04 2.71 2.49 1ylfB1 ASP 71 HB3 -0.17 -0.10 0.05 -0.04 2.70 2.45 1ylfB1 LEU 72 H -0.08 0.20 0.20 -0.55 8.37 8.14 1ylfB1 LEU 72 HA -0.11 0.12 0.45 -0.75 4.35 4.06 1ylfB1 LEU 72 HB2 -0.08 -0.07 0.19 -0.04 1.64 1.63 1ylfB1 LEU 72 HB3 -0.05 0.14 0.12 -0.04 1.64 1.80 1ylfB1 LEU 72 HG -0.20 -0.00 0.14 -0.04 1.64 1.53 1ylfB1 LEU 72 HD13 -0.33 0.02 0.01 -0.04 0.93 0.59 1ylfB1 LEU 72 HD23 -0.11 0.04 0.02 -0.04 0.89 0.81 1ylfB1 HIS 73 H 0.07 0.05 -0.21 -0.55 8.41 7.77 1ylfB1 HIS 73 HA -0.01 0.09 0.52 -0.75 4.63 4.48 1ylfB1 HIS 73 HB2 0.00 0.02 0.10 -0.04 3.26 3.34 1ylfB1 HIS 73 HB3 -0.00 -0.02 0.08 -0.04 3.20 3.21 1ylfB1 HIS 73 HD2 0.00 0.02 -0.15 -0.04 6.97 6.80 1ylfB1 HIS 73 HE1 -0.00 0.00 0.00 -0.04 7.75 7.71 1ylfB1 GLU 74 H -0.28 0.66 -0.49 -0.55 8.60 7.93 1ylfB1 GLU 74 HA -0.12 0.09 0.57 -0.75 4.29 4.08 1ylfB1 GLU 74 HB2 -0.19 0.18 0.08 -0.04 2.09 2.12 1ylfB1 GLU 74 HB3 -0.10 -0.02 0.14 -0.04 1.99 1.97 1ylfB1 GLU 74 HG2 -0.19 0.02 -0.01 -0.04 2.34 2.11 1ylfB1 GLU 74 HG3 -0.83 -0.12 -0.07 -0.04 2.34 1.29 1ylfB1 ILE 75 H -0.12 0.45 -0.26 -0.55 8.25 7.78 1ylfB1 ILE 75 HA -0.18 0.16 1.03 -0.75 4.18 4.44 1ylfB1 ILE 75 HB -0.22 0.03 0.16 -0.04 1.89 1.82 1ylfB1 ILE 75 HG12 -0.43 0.05 -0.16 -0.04 1.49 0.91 1ylfB1 ILE 75 HG13 -0.20 0.02 -0.27 -0.04 1.21 0.73 1ylfB1 ILE 75 HG23 -0.63 0.01 -0.14 -0.04 0.93 0.13 1ylfB1 ILE 75 HD13 -0.30 -0.01 -0.08 -0.04 0.88 0.45 1ylfB1 THR 76 H -0.06 0.12 0.19 -0.55 8.28 7.98 1ylfB1 THR 76 HA -0.01 0.19 0.67 -0.75 4.39 4.49 1ylfB1 THR 76 HB 0.00 0.35 0.30 -0.04 4.32 4.93 1ylfB1 THR 76 HG23 0.01 0.01 0.02 -0.04 1.22 1.22 1ylfB1 LEU 77 H 0.03 0.76 0.42 -0.55 8.37 9.03 1ylfB1 LEU 77 HA 0.15 0.03 0.58 -0.75 4.35 4.35 1ylfB1 LEU 77 HB2 0.07 0.26 0.26 -0.04 1.64 2.19 1ylfB1 LEU 77 HB3 0.28 -0.08 0.10 -0.04 1.64 1.89 1ylfB1 LEU 77 HG 0.07 0.10 0.05 -0.04 1.64 1.82 1ylfB1 LEU 77 HD13 0.16 -0.01 0.01 -0.04 0.93 1.06 1ylfB1 LEU 77 HD23 0.09 -0.01 -0.01 -0.04 0.89 0.92 1ylfB1 LEU 78 H -0.00 0.29 -0.36 -0.55 8.37 7.75 1ylfB1 LEU 78 HA -0.10 0.08 0.53 -0.75 4.35 4.11 1ylfB1 LEU 78 HB2 -0.12 0.05 -0.09 -0.04 1.64 1.44 1ylfB1 LEU 78 HB3 -0.05 0.00 -0.03 -0.04 1.64 1.52 1ylfB1 LEU 78 HG -0.53 -0.02 -0.13 -0.04 1.64 0.93 1ylfB1 LEU 78 HD13 -0.41 -0.00 0.08 -0.04 0.93 0.55 1ylfB1 LEU 78 HD23 -0.04 0.04 -0.03 -0.04 0.89 0.81 1ylfB1 ASP 79 H 0.04 0.17 -0.28 -0.55 8.40 7.77 1ylfB1 ASP 79 HA 0.27 0.09 0.51 -0.75 4.63 4.74 1ylfB1 ASP 79 HB2 -0.10 0.14 0.17 -0.04 2.71 2.88 1ylfB1 ASP 79 HB3 0.29 0.06 0.03 -0.04 2.70 3.04 1ylfB1 VAL 80 H 0.08 0.43 -0.16 -0.55 8.24 8.04 1ylfB1 VAL 80 HA 0.29 0.03 0.26 -0.75 4.13 3.95 1ylfB1 VAL 80 HB 0.34 0.09 0.12 -0.04 2.12 2.63 1ylfB1 VAL 80 HG13 0.10 -0.02 -0.13 -0.04 0.97 0.88 1ylfB1 VAL 80 HG23 -0.06 0.05 -0.06 -0.04 0.95 0.84 1ylfB1 TYR 81 H 0.33 0.59 -0.15 -0.55 8.29 8.51 1ylfB1 TYR 81 HA 0.18 -0.06 0.30 -0.75 4.56 4.23 1ylfB1 TYR 81 HB2 -0.38 0.01 0.11 -0.04 3.06 2.76 1ylfB1 TYR 81 HB3 -0.19 0.05 0.15 -0.04 2.98 2.95 1ylfB1 TYR 81 HD2 -0.39 0.00 -0.08 -0.04 7.15 6.64 1ylfB1 TYR 81 HE2 -0.10 -0.01 -0.01 -0.04 6.85 6.69 1ylfB1 HIS 82 H 0.15 0.63 -0.22 -0.55 8.41 8.43 1ylfB1 HIS 82 HA 0.01 0.00 0.39 -0.75 4.63 4.28 1ylfB1 HIS 82 HB2 0.14 0.12 0.22 -0.04 3.26 3.70 1ylfB1 HIS 82 HB3 0.05 -0.05 0.00 -0.04 3.20 3.17 1ylfB1 HIS 82 HD2 0.11 0.00 0.03 -0.04 6.97 7.06 1ylfB1 HIS 82 HE1 0.05 -0.05 -0.03 -0.04 7.75 7.68 1ylfB1 ALA 83 H 0.22 0.50 -0.36 -0.55 8.40 8.22 1ylfB1 ALA 83 HA 0.01 0.01 0.11 -0.75 4.34 3.72 1ylfB1 ALA 83 HB3 0.21 0.02 -0.03 -0.04 1.41 1.57 1ylfB1 VAL 84 H 0.00 0.42 -0.25 -0.55 8.24 7.86 1ylfB1 VAL 84 HA -0.47 0.10 0.69 -0.75 4.13 3.70 1ylfB1 VAL 84 HB 0.05 -0.13 0.07 -0.04 2.12 2.07 1ylfB1 VAL 84 HG13 0.20 0.04 -0.13 -0.04 0.97 1.03 1ylfB1 VAL 84 HG23 0.02 0.01 -0.19 -0.04 0.95 0.75 1ylfB1 ASN 85 H -0.20 0.48 -0.53 -0.55 8.53 7.73 1ylfB1 ASN 85 HA -0.23 0.04 0.76 -0.75 4.76 4.58 1ylfB1 ASN 85 HB2 -0.51 0.25 0.08 -0.04 2.88 2.65 1ylfB1 ASN 85 HB3 -0.15 0.01 0.26 -0.04 2.79 2.87 1ylfB1 ASN 85 HD21 -0.04 -0.06 0.01 -0.04 7.03 6.90 1ylfB1 ASN 85 HD22 -0.03 0.01 0.04 -0.04 7.74 7.71 1ylfB1 VAL 86 H -0.28 0.16 -0.21 -0.55 8.24 7.36 1ylfB1 VAL 86 HA -0.12 0.17 0.62 -0.75 4.13 4.05 1ylfB1 VAL 86 HB -0.27 0.12 -0.51 -0.04 2.12 1.42 1ylfB1 VAL 86 HG13 -0.30 -0.01 -0.01 -0.04 0.97 0.61 1ylfB1 VAL 86 HG23 -0.09 0.01 -0.06 -0.04 0.95 0.77 1ylfB1 CYS 103 HA 0.00 0.05 0.24 -0.75 4.58 4.12 1ylfB1 CYS 103 HB2 0.00 -0.04 0.04 -0.04 2.97 2.92 1ylfB1 CYS 103 HB3 0.00 0.07 0.08 -0.04 2.97 3.08 1ylfB1 PRO 104 HA 0.00 0.10 0.32 -0.51 4.44 4.35 1ylfB1 PRO 104 HB2 0.00 0.05 -0.01 -0.04 2.28 2.28 1ylfB1 PRO 104 HB3 0.00 0.08 0.11 -0.04 2.02 2.16 1ylfB1 PRO 104 HG2 0.00 -0.03 0.12 -0.04 2.03 2.08 1ylfB1 PRO 104 HG3 0.00 0.10 0.09 -0.04 2.03 2.18 1ylfB1 PRO 104 HD2 0.00 0.11 0.20 -0.04 3.68 3.95 1ylfB1 PRO 104 HD3 0.00 0.19 0.18 -0.04 3.65 3.97 1ylfB1 ILE 105 H 0.00 0.17 -0.05 -0.55 8.25 7.82 1ylfB1 ILE 105 HA 0.00 0.10 0.47 -0.75 4.18 4.00 1ylfB1 ILE 105 HB 0.00 0.01 0.07 -0.04 1.89 1.93 1ylfB1 ILE 105 HG12 0.00 0.05 0.03 -0.04 1.49 1.53 1ylfB1 ILE 105 HG13 0.00 -0.02 0.00 -0.04 1.21 1.16 1ylfB1 ILE 105 HG23 0.00 0.02 -0.03 -0.04 0.93 0.87 1ylfB1 ILE 105 HD13 0.00 0.00 0.03 -0.04 0.88 0.88 1ylfB1 GLY 106 H 0.00 0.16 -0.30 -0.55 8.43 7.74 1ylfB1 GLY 106 HA2 0.00 0.04 0.46 -0.51 4.01 4.00 1ylfB1 GLY 106 HA3 0.00 0.14 0.30 -0.51 4.01 3.94 1ylfB1 ALA 107 H 0.00 0.51 -0.02 -0.55 8.40 8.35 1ylfB1 ALA 107 HA 0.00 0.04 0.50 -0.75 4.34 4.12 1ylfB1 ALA 107 HB3 0.00 0.04 0.06 -0.04 1.41 1.46 1ylfB1 ASN 108 H 0.00 0.48 -0.18 -0.55 8.53 8.29 1ylfB1 ASN 108 HA 0.00 0.04 0.62 -0.75 4.76 4.67 1ylfB1 ASN 108 HB2 0.00 0.08 0.21 -0.04 2.88 3.14 1ylfB1 ASN 108 HB3 0.00 -0.02 -0.02 -0.04 2.79 2.71 1ylfB1 ASN 108 HD21 0.00 -0.02 -0.00 -0.04 7.03 6.97 1ylfB1 ASN 108 HD22 0.00 -0.01 0.01 -0.04 7.74 7.70 1ylfB1 ILE 109 H 0.00 0.47 -0.13 -0.55 8.25 8.05 1ylfB1 ILE 109 HA 0.00 0.02 0.44 -0.75 4.18 3.88 1ylfB1 ILE 109 HB 0.00 0.15 0.23 -0.04 1.89 2.23 1ylfB1 ILE 109 HG12 0.00 0.16 0.17 -0.04 1.49 1.78 1ylfB1 ILE 109 HG13 0.00 -0.06 0.03 -0.04 1.21 1.14 1ylfB1 ILE 109 HG23 0.00 -0.02 -0.11 -0.04 0.93 0.77 1ylfB1 ILE 109 HD13 0.00 -0.02 0.02 -0.04 0.88 0.84 1ylfB1 GLN 110 H 0.00 0.56 -0.08 -0.55 8.47 8.40 1ylfB1 GLN 110 HA 0.00 0.02 0.38 -0.75 4.36 4.01 1ylfB1 GLN 110 HB2 0.00 0.05 0.14 -0.04 2.15 2.30 1ylfB1 GLN 110 HB3 0.00 -0.03 0.05 -0.04 2.02 2.01 1ylfB1 GLN 110 HG2 0.00 -0.06 0.03 -0.04 2.40 2.32 1ylfB1 GLN 110 HG3 0.00 0.38 0.12 -0.04 2.39 2.86 1ylfB1 GLN 110 HE21 0.00 -0.01 -0.04 -0.04 6.97 6.88 1ylfB1 GLN 110 HE22 0.00 -0.01 -0.14 -0.04 7.69 7.50 1ylfB1 ALA 111 H 0.00 0.45 -0.26 -0.55 8.40 8.04 1ylfB1 ALA 111 HA 0.00 0.02 0.38 -0.75 4.34 3.99 1ylfB1 ALA 111 HB3 0.00 0.02 0.15 -0.04 1.41 1.54 1ylfB1 VAL 112 H 0.00 0.51 -0.00 -0.55 8.24 8.19 1ylfB1 VAL 112 HA 0.00 0.00 0.46 -0.75 4.13 3.84 1ylfB1 VAL 112 HB 0.00 0.13 0.16 -0.04 2.12 2.38 1ylfB1 VAL 112 HG13 -0.00 -0.02 -0.09 -0.04 0.97 0.82 1ylfB1 VAL 112 HG23 0.00 0.00 0.09 -0.04 0.95 1.00 1ylfB1 LEU 113 H 0.00 0.57 -0.24 -0.55 8.37 8.15 1ylfB1 LEU 113 HA -0.00 0.00 0.57 -0.75 4.35 4.17 1ylfB1 LEU 113 HB2 0.00 0.11 0.16 -0.04 1.64 1.87 1ylfB1 LEU 113 HB3 0.00 -0.06 0.02 -0.04 1.64 1.56 1ylfB1 LEU 113 HG 0.00 0.23 0.08 -0.04 1.64 1.91 1ylfB1 LEU 113 HD13 0.00 -0.02 -0.04 -0.04 0.93 0.82 1ylfB1 LEU 113 HD23 -0.00 -0.02 0.00 -0.04 0.89 0.83 1ylfB1 GLU 114 H 0.00 0.66 -0.03 -0.55 8.60 8.68 1ylfB1 GLU 114 HA 0.00 -0.00 0.48 -0.75 4.29 4.02 1ylfB1 GLU 114 HB2 0.00 0.20 0.29 -0.04 2.09 2.54 1ylfB1 GLU 114 HB3 0.00 -0.03 0.03 -0.04 1.99 1.95 1ylfB1 GLU 114 HG2 0.00 -0.03 0.05 -0.04 2.34 2.32 1ylfB1 GLU 114 HG3 0.00 -0.03 0.06 -0.04 2.34 2.33 1ylfB1 ILE 115 H 0.00 0.53 -0.13 -0.55 8.25 8.10 1ylfB1 ILE 115 HA 0.00 0.02 0.44 -0.75 4.18 3.89 1ylfB1 ILE 115 HB 0.00 0.14 0.18 -0.04 1.89 2.17 1ylfB1 ILE 115 HG12 0.00 0.11 0.07 -0.04 1.49 1.62 1ylfB1 ILE 115 HG13 0.00 -0.04 -0.00 -0.04 1.21 1.13 1ylfB1 ILE 115 HG23 0.00 -0.02 -0.06 -0.04 0.93 0.82 1ylfB1 ILE 115 HD13 0.00 -0.01 0.02 -0.04 0.88 0.84 1ylfB1 ILE 116 H -0.00 0.36 -0.31 -0.55 8.25 7.75 1ylfB1 ILE 116 HA -0.00 0.02 0.46 -0.75 4.18 3.91 1ylfB1 ILE 116 HB -0.00 0.10 0.24 -0.04 1.89 2.19 1ylfB1 ILE 116 HG12 -0.00 -0.06 0.04 -0.04 1.49 1.43 1ylfB1 ILE 116 HG13 -0.00 0.07 0.08 -0.04 1.21 1.32 1ylfB1 ILE 116 HG23 -0.00 -0.02 -0.08 -0.04 0.93 0.79 1ylfB1 ILE 116 HD13 -0.00 -0.03 -0.04 -0.04 0.88 0.77 1ylfB1 LEU 117 H -0.00 0.72 0.08 -0.55 8.37 8.62 1ylfB1 LEU 117 HA -0.00 -0.03 0.52 -0.75 4.35 4.08 1ylfB1 LEU 117 HB2 0.00 0.12 0.20 -0.04 1.64 1.92 1ylfB1 LEU 117 HB3 0.00 -0.04 0.08 -0.04 1.64 1.64 1ylfB1 LEU 117 HG 0.00 0.16 0.13 -0.04 1.64 1.89 1ylfB1 LEU 117 HD13 0.00 -0.02 -0.04 -0.04 0.93 0.83 1ylfB1 LEU 117 HD23 -0.00 -0.02 0.02 -0.04 0.89 0.85 1ylfB1 ILE 118 H 0.00 0.54 -0.28 -0.55 8.25 7.96 1ylfB1 ILE 118 HA 0.01 0.02 0.47 -0.75 4.18 3.92 1ylfB1 ILE 118 HB 0.00 0.11 0.20 -0.04 1.89 2.16 1ylfB1 ILE 118 HG12 0.01 -0.04 0.03 -0.04 1.49 1.45 1ylfB1 ILE 118 HG13 0.01 0.12 0.05 -0.04 1.21 1.34 1ylfB1 ILE 118 HG23 0.01 -0.02 -0.10 -0.04 0.93 0.77 1ylfB1 ILE 118 HD13 0.00 -0.03 -0.06 -0.04 0.88 0.76 1ylfB1 GLN 119 H -0.00 0.50 -0.06 -0.55 8.47 8.36 1ylfB1 GLN 119 HA -0.00 -0.01 0.49 -0.75 4.36 4.08 1ylfB1 GLN 119 HB2 -0.00 0.15 0.25 -0.04 2.15 2.50 1ylfB1 GLN 119 HB3 -0.01 -0.07 0.04 -0.04 2.02 1.94 1ylfB1 GLN 119 HG2 -0.00 -0.05 0.06 -0.04 2.40 2.37 1ylfB1 GLN 119 HG3 -0.00 0.13 0.12 -0.04 2.39 2.60 1ylfB1 GLN 119 HE21 -0.00 -0.03 0.00 -0.04 6.97 6.90 1ylfB1 GLN 119 HE22 -0.00 -0.01 0.01 -0.04 7.69 7.65 1ylfB1 ALA 120 H -0.01 0.57 -0.09 -0.55 8.40 8.32 1ylfB1 ALA 120 HA -0.02 -0.02 0.44 -0.75 4.34 3.98 1ylfB1 ALA 120 HB3 -0.01 0.01 0.10 -0.04 1.41 1.47 1ylfB1 GLN 121 H -0.01 0.60 -0.02 -0.55 8.47 8.49 1ylfB1 GLN 121 HA -0.03 -0.01 0.54 -0.75 4.36 4.11 1ylfB1 GLN 121 HB2 0.00 -0.04 0.15 -0.04 2.15 2.22 1ylfB1 GLN 121 HB3 0.01 0.12 0.20 -0.04 2.02 2.31 1ylfB1 GLN 121 HG2 0.04 -0.05 0.00 -0.04 2.40 2.35 1ylfB1 GLN 121 HG3 0.02 0.03 -0.19 -0.04 2.39 2.20 1ylfB1 GLN 121 HE21 0.12 -0.03 0.02 -0.04 6.97 7.04 1ylfB1 GLN 121 HE22 0.12 0.01 0.00 -0.04 7.69 7.78 1ylfB1 SER 122 H -0.01 0.49 -0.14 -0.55 8.46 8.25 1ylfB1 SER 122 HA -0.01 0.00 0.44 -0.75 4.49 4.16 1ylfB1 SER 122 HB2 -0.01 0.09 0.18 -0.04 3.95 4.17 1ylfB1 SER 122 HB3 -0.00 -0.10 -0.03 -0.04 3.93 3.76 1ylfB1 ALA 123 H -0.02 0.58 -0.12 -0.55 8.40 8.30 1ylfB1 ALA 123 HA -0.03 -0.04 0.38 -0.75 4.34 3.89 1ylfB1 ALA 123 HB3 -0.03 0.02 0.16 -0.04 1.41 1.52 1ylfB1 GLU 125 HA -0.26 -0.16 0.37 -0.75 4.29 3.48 1ylfB1 GLU 125 HB2 -0.06 0.13 0.13 -0.04 2.09 2.24 1ylfB1 GLU 125 HB3 -0.11 -0.11 0.03 -0.04 1.99 1.76 1ylfB1 GLU 125 HG2 -0.30 -0.10 0.09 -0.04 2.34 1.98 1ylfB1 GLU 125 HG3 -0.17 0.15 0.15 -0.04 2.34 2.43 1ylfB1 GLU 126 H -0.07 0.61 -1.06 -0.55 8.60 7.53 1ylfB1 GLU 126 HA -0.04 -0.03 0.40 -0.75 4.29 3.88 1ylfB1 GLU 126 HB2 -0.04 0.23 0.21 -0.04 2.09 2.46 1ylfB1 GLU 126 HB3 -0.03 -0.04 0.06 -0.04 1.99 1.94 1ylfB1 GLU 126 HG2 -0.02 -0.07 0.04 -0.04 2.34 2.26 1ylfB1 GLU 126 HG3 -0.01 0.00 0.02 -0.04 2.34 2.31 1ylfB1 VAL 127 H -0.07 0.45 0.19 -0.55 8.24 8.25 1ylfB1 VAL 127 HA -0.04 0.05 0.46 -0.75 4.13 3.85 1ylfB1 VAL 127 HB -0.08 0.03 0.04 -0.04 2.12 2.07 1ylfB1 VAL 127 HG13 -0.04 -0.01 -0.12 -0.04 0.97 0.76 1ylfB1 VAL 127 HG23 -0.04 0.03 0.06 -0.04 0.95 0.96 1ylfB1 LEU 128 H -0.13 0.19 -0.30 -0.55 8.37 7.58 1ylfB1 LEU 128 HA -0.05 0.06 0.38 -0.75 4.35 3.98 1ylfB1 LEU 128 HB2 -0.22 0.18 0.05 -0.04 1.64 1.60 1ylfB1 LEU 128 HB3 -0.14 -0.12 -0.24 -0.04 1.64 1.10 1ylfB1 LEU 128 HG -0.28 0.02 -0.02 -0.04 1.64 1.32 1ylfB1 LEU 128 HD13 -0.72 0.02 -0.03 -0.04 0.93 0.16 1ylfB1 LEU 128 HD23 -0.15 -0.01 -0.08 -0.04 0.89 0.62 1ylfB1 ARG 129 H -0.07 0.63 -0.08 -0.55 8.46 8.39 1ylfB1 ARG 129 HA -0.02 -0.19 0.50 -0.75 4.34 3.87 1ylfB1 ARG 129 HB2 -0.03 0.00 0.11 -0.04 1.90 1.95 1ylfB1 ARG 129 HB3 -0.02 0.13 0.20 -0.04 1.80 2.07 1ylfB1 ARG 129 HG2 0.00 0.02 -0.18 -0.04 1.67 1.47 1ylfB1 ARG 129 HG3 0.01 -0.08 0.06 -0.04 1.67 1.62 1ylfB1 ARG 129 HD2 0.01 -0.03 -0.02 -0.04 3.22 3.15 1ylfB1 ARG 129 HD3 0.03 -0.03 -0.00 -0.04 3.22 3.17 1ylfB1 ASN 130 H -0.02 0.40 -0.39 -0.55 8.53 7.98 1ylfB1 ASN 130 HA 0.00 0.03 0.22 -0.75 4.76 4.26 1ylfB1 ASN 130 HB2 -0.01 0.09 0.12 -0.04 2.88 3.04 1ylfB1 ASN 130 HB3 -0.00 -0.09 0.16 -0.04 2.79 2.82 1ylfB1 ASN 130 HD21 -0.01 -0.08 -0.01 -0.04 7.03 6.89 1ylfB1 ASN 130 HD22 -0.01 -0.04 -0.02 -0.04 7.74 7.63 1ylfB1 ILE 131 H 0.00 0.33 -0.33 -0.55 8.25 7.70 1ylfB1 ILE 131 HA 0.02 0.12 0.70 -0.75 4.18 4.27 1ylfB1 ILE 131 HB 0.01 0.02 0.12 -0.04 1.89 2.01 1ylfB1 ILE 131 HG12 0.04 -0.01 -0.24 -0.04 1.49 1.23 1ylfB1 ILE 131 HG13 0.03 -0.10 0.08 -0.04 1.21 1.17 1ylfB1 ILE 131 HG23 0.02 0.03 0.04 -0.04 0.93 0.98 1ylfB1 ILE 131 HD13 0.03 -0.02 -0.01 -0.04 0.88 0.84 1ylfB1 THR 132 H 0.03 0.06 0.07 -0.55 8.28 7.89 1ylfB1 THR 132 HA 0.01 0.23 0.90 -0.75 4.39 4.78 1ylfB1 THR 132 HB 0.02 0.25 0.07 -0.04 4.32 4.62 1ylfB1 THR 132 HG23 0.03 0.02 -0.10 -0.04 1.22 1.14 1ylfB1 GLY 134 HA2 0.09 -0.01 0.22 -0.51 4.01 3.79 1ylfB1 GLY 134 HA3 0.09 -0.03 0.00 -0.51 4.01 3.57 1ylfB1 GLN 135 H 0.06 0.14 -1.02 -0.55 8.47 7.10 1ylfB1 GLN 135 HA 0.05 0.08 0.53 -0.75 4.36 4.27 1ylfB1 GLN 135 HB2 0.03 0.02 0.17 -0.04 2.15 2.33 1ylfB1 GLN 135 HB3 0.03 0.03 0.05 -0.04 2.02 2.09 1ylfB1 GLN 135 HG2 0.03 0.03 0.01 -0.04 2.40 2.42 1ylfB1 GLN 135 HG3 0.04 -0.03 -0.04 -0.04 2.39 2.33 1ylfB1 GLN 135 HE21 0.01 0.08 0.05 -0.04 6.97 7.07 1ylfB1 GLN 135 HE22 0.02 -0.02 0.02 -0.04 7.69 7.66 1ylfB1 LEU 136 H 0.05 0.62 0.25 -0.55 8.37 8.75 1ylfB1 LEU 136 HA 0.02 0.03 0.40 -0.75 4.35 4.05 1ylfB1 LEU 136 HB2 0.04 0.04 0.09 -0.04 1.64 1.76 1ylfB1 LEU 136 HB3 0.06 0.01 -0.01 -0.04 1.64 1.66 1ylfB1 LEU 136 HG 0.00 -0.02 0.00 -0.04 1.64 1.58 1ylfB1 LEU 136 HD13 0.01 -0.01 -0.04 -0.04 0.93 0.85 1ylfB1 LEU 136 HD23 0.02 0.01 -0.29 -0.04 0.89 0.59 1ylfB1 PHE 137 H 0.19 0.10 -0.43 -0.55 8.34 7.66 1ylfB1 PHE 137 HA -0.01 0.05 0.15 -0.75 4.62 4.05 1ylfB1 PHE 137 HB2 -0.00 -0.01 0.03 -0.04 3.15 3.12 1ylfB1 PHE 137 HB3 0.01 0.05 0.07 -0.04 3.06 3.14 1ylfB1 PHE 137 HD2 0.01 -0.01 -0.09 -0.04 7.28 7.15 1ylfB1 PHE 137 HE2 0.02 0.02 -0.01 -0.04 7.38 7.37 1ylfB1 PHE 137 HZ 0.02 0.01 -0.04 -0.04 7.32 7.26 1ylfB1 GLU 138 H 0.13 0.41 -0.23 -0.55 8.60 8.37 1ylfB1 GLU 138 HA -0.01 0.03 0.43 -0.75 4.29 3.99 1ylfB1 GLU 138 HB2 0.05 0.13 0.15 -0.04 2.09 2.38 1ylfB1 GLU 138 HB3 0.02 -0.07 0.03 -0.04 1.99 1.92 1ylfB1 GLU 138 HG2 0.09 -0.05 0.06 -0.04 2.34 2.40 1ylfB1 GLU 138 HG3 0.14 0.12 0.09 -0.04 2.34 2.65 1ylfB1 THR 139 H -0.03 0.46 -0.31 -0.55 8.28 7.85 1ylfB1 THR 139 HA -0.04 0.08 0.68 -0.75 4.39 4.36 1ylfB1 THR 139 HB -0.03 -0.09 0.13 -0.04 4.32 4.29 1ylfB1 THR 139 HG23 -0.01 0.05 0.01 -0.04 1.22 1.24 1ylfB1 LEU 140 H -0.20 0.43 -0.48 -0.55 8.37 7.58 1ylfB1 LEU 140 HA -0.12 0.08 0.19 -0.75 4.35 3.75 1ylfB1 LEU 140 HB2 -0.43 0.17 0.11 -0.04 1.64 1.45 1ylfB1 LEU 140 HB3 -0.20 -0.06 0.04 -0.04 1.64 1.38 1ylfB1 LEU 140 HG -0.15 0.18 -0.03 -0.04 1.64 1.60 1ylfB1 LEU 140 HD13 -0.18 -0.02 -0.03 -0.04 0.93 0.66 1ylfB1 LEU 140 HD23 -0.10 -0.02 -0.10 -0.04 0.89 0.63