============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. PHE 10 1.000 18.805 -3.132 -2.158 -99.200 -91.000 TRP 22 1.040 12.613 -2.373 5.688 -99.200 -91.000 TRP6 22 1.020 12.732 -0.065 6.163 -99.200 -91.000 TYR 42 0.840 6.815 -8.994 -6.183 -99.200 -91.000 PHE 46 1.000 4.535 -11.189 0.112 -99.200 -91.000 PHE 51 1.000 -5.412 -14.143 2.563 -99.200 -91.000 TRP 63 1.040 -2.576 -6.376 4.852 -99.200 -91.000 TRP6 63 1.020 -3.466 -5.395 2.898 -99.200 -91.000 HIS 82 0.900 -1.740 2.785 6.339 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fylB1 SER 1 HA -0.01 -0.05 0.14 -0.75 4.49 3.81 2fylB1 SER 1 HB2 -0.01 0.03 0.04 -0.04 3.95 3.97 2fylB1 SER 1 HB3 -0.02 0.05 -0.08 -0.04 3.93 3.84 2fylB1 ALA 2 H -0.02 0.02 0.09 -0.55 8.40 7.95 2fylB1 ALA 2 HA -0.01 0.20 0.59 -0.75 4.34 4.36 2fylB1 ALA 2 HB3 -0.02 -0.02 0.09 -0.04 1.41 1.42 2fylB1 ARG 3 H -0.03 -0.02 0.07 -0.55 8.46 7.93 2fylB1 ARG 3 HA -0.05 0.01 0.31 -0.75 4.34 3.87 2fylB1 ARG 3 HB2 -0.03 -0.04 -0.33 -0.04 1.90 1.45 2fylB1 ARG 3 HB3 -0.04 0.15 0.13 -0.04 1.80 2.00 2fylB1 ARG 3 HG2 -0.04 0.01 0.08 -0.04 1.67 1.68 2fylB1 ARG 3 HG3 -0.06 0.23 0.30 -0.04 1.67 2.10 2fylB1 ARG 3 HD2 -0.03 -0.12 0.06 -0.04 3.22 3.08 2fylB1 ARG 3 HD3 -0.03 -0.03 -0.01 -0.04 3.22 3.11 2fylB1 THR 4 H -0.04 -0.12 -0.24 -0.55 8.28 7.33 2fylB1 THR 4 HA -0.10 0.26 0.91 -0.75 4.39 4.71 2fylB1 THR 4 HB -0.02 0.06 0.01 -0.04 4.32 4.33 2fylB1 THR 4 HG23 -0.02 0.04 -0.03 -0.04 1.22 1.16 2fylB1 CYS 5 H -0.05 -0.16 -0.07 -0.55 8.50 7.67 2fylB1 CYS 5 HA -0.05 -0.03 0.26 -0.75 4.58 4.01 2fylB1 CYS 5 HB2 -0.12 0.10 -0.65 -0.04 2.97 2.26 2fylB1 CYS 5 HB3 -0.06 0.08 -0.20 -0.04 2.97 2.75 2fylB1 PRO 6 HA -0.01 0.10 0.39 -0.51 4.44 4.41 2fylB1 PRO 6 HB2 -0.02 -0.12 -0.02 -0.04 2.28 2.08 2fylB1 PRO 6 HB3 -0.01 0.07 0.11 -0.04 2.02 2.14 2fylB1 PRO 6 HG2 -0.03 0.04 0.04 -0.04 2.03 2.04 2fylB1 PRO 6 HG3 -0.02 0.06 0.06 -0.04 2.03 2.08 2fylB1 PRO 6 HD2 -0.04 0.10 0.11 -0.04 3.68 3.80 2fylB1 PRO 6 HD3 -0.04 0.09 0.12 -0.04 3.65 3.78 2fylB1 PRO 7 HA 0.03 0.19 0.38 -0.51 4.44 4.53 2fylB1 PRO 7 HB2 0.01 0.03 -0.00 -0.04 2.28 2.27 2fylB1 PRO 7 HB3 0.01 0.05 0.14 -0.04 2.02 2.18 2fylB1 PRO 7 HG2 0.00 -0.01 0.06 -0.04 2.03 2.05 2fylB1 PRO 7 HG3 0.00 0.06 0.08 -0.04 2.03 2.13 2fylB1 PRO 7 HD2 -0.00 0.04 0.23 -0.04 3.68 3.90 2fylB1 PRO 7 HD3 0.00 0.18 0.18 -0.04 3.65 3.97 2fylB1 ASN 8 H -0.00 0.02 -0.45 -0.55 8.53 7.56 2fylB1 ASN 8 HA 0.00 0.12 0.58 -0.75 4.76 4.71 2fylB1 ASN 8 HB2 -0.01 -0.02 0.05 -0.04 2.88 2.86 2fylB1 ASN 8 HB3 -0.02 0.00 -0.08 -0.04 2.79 2.66 2fylB1 ASN 8 HD21 -0.01 -0.01 0.32 -0.04 7.03 7.29 2fylB1 ASN 8 HD22 0.00 -0.01 0.08 -0.04 7.74 7.78 2fylB1 GLN 9 H 0.00 0.52 -0.38 -0.55 8.47 8.06 2fylB1 GLN 9 HA -0.02 -0.28 0.91 -0.75 4.36 4.22 2fylB1 GLN 9 HB2 -0.07 0.03 0.09 -0.04 2.15 2.16 2fylB1 GLN 9 HB3 -0.10 -0.10 -0.10 -0.04 2.02 1.68 2fylB1 GLN 9 HG2 -0.03 0.23 -0.09 -0.04 2.40 2.47 2fylB1 GLN 9 HG3 -0.06 -0.01 -0.08 -0.04 2.39 2.20 2fylB1 GLN 9 HE21 -0.04 0.00 -0.07 -0.04 6.97 6.82 2fylB1 GLN 9 HE22 -0.04 0.02 -0.04 -0.04 7.69 7.59 2fylB1 PHE 10 H 0.03 0.58 0.31 -0.55 8.34 8.70 2fylB1 PHE 10 HA -0.03 0.32 0.70 -0.75 4.62 4.86 2fylB1 PHE 10 HB2 -0.01 0.12 -0.12 -0.04 3.15 3.10 2fylB1 PHE 10 HB3 -0.03 -0.06 -0.26 -0.04 3.06 2.66 2fylB1 PHE 10 HD2 0.00 0.01 -0.14 -0.04 7.28 7.11 2fylB1 PHE 10 HE2 0.02 -0.14 -0.08 -0.04 7.38 7.14 2fylB1 PHE 10 HZ 0.01 -0.12 -0.05 -0.04 7.32 7.13 2fylB1 SER 11 H -0.88 0.24 0.12 -0.55 8.46 7.39 2fylB1 SER 11 HA -0.35 0.19 0.63 -0.75 4.49 4.20 2fylB1 SER 11 HB2 -0.24 -0.00 -0.08 -0.04 3.95 3.58 2fylB1 SER 11 HB3 -0.22 -0.13 -0.42 -0.04 3.93 3.13 2fylB1 CYS 12 H -0.25 0.01 -0.33 -0.55 8.50 7.39 2fylB1 CYS 12 HA -0.13 0.04 0.28 -0.75 4.58 4.02 2fylB1 CYS 12 HB2 0.04 -0.07 -0.23 -0.04 2.97 2.67 2fylB1 CYS 12 HB3 -0.05 -0.07 -0.12 -0.04 2.97 2.69 2fylB1 ALA 13 H 0.01 0.60 0.13 -0.55 8.40 8.59 2fylB1 ALA 13 HA -0.00 0.17 0.38 -0.75 4.34 4.14 2fylB1 ALA 13 HB3 0.01 -0.02 0.06 -0.04 1.41 1.42 2fylB1 SER 14 H -0.02 0.03 -0.14 -0.55 8.46 7.78 2fylB1 SER 14 HA -0.03 0.15 0.42 -0.75 4.49 4.28 2fylB1 SER 14 HB2 -0.02 0.04 0.16 -0.04 3.95 4.09 2fylB1 SER 14 HB3 -0.01 -0.01 0.06 -0.04 3.93 3.93 2fylB1 GLY 15 H -0.08 0.60 -0.62 -0.55 8.43 7.78 2fylB1 GLY 15 HA2 -0.12 0.19 0.34 -0.51 4.01 3.91 2fylB1 GLY 15 HA3 -0.07 0.01 0.53 -0.51 4.01 3.97 2fylB1 ARG 16 H -0.11 0.18 -0.33 -0.55 8.46 7.64 2fylB1 ARG 16 HA -0.07 0.21 0.53 -0.75 4.34 4.26 2fylB1 ARG 16 HB2 -0.07 -0.13 -0.05 -0.04 1.90 1.62 2fylB1 ARG 16 HB3 -0.04 0.01 0.09 -0.04 1.80 1.81 2fylB1 ARG 16 HG2 -0.03 0.15 -0.24 -0.04 1.67 1.50 2fylB1 ARG 16 HG3 -0.05 -0.10 -0.33 -0.04 1.67 1.16 2fylB1 ARG 16 HD2 -0.01 0.00 -0.09 -0.04 3.22 3.08 2fylB1 ARG 16 HD3 -0.00 -0.05 -0.11 -0.04 3.22 3.02 2fylB1 CYS 17 H -0.08 0.18 0.07 -0.55 8.50 8.13 2fylB1 CYS 17 HA -0.14 0.38 0.87 -0.75 4.58 4.94 2fylB1 CYS 17 HB2 -0.08 -0.05 -0.04 -0.04 2.97 2.76 2fylB1 CYS 17 HB3 -0.10 -0.02 -0.06 -0.04 2.97 2.74 2fylB1 ILE 18 H -0.11 0.95 0.32 -0.55 8.25 8.86 2fylB1 ILE 18 HA -0.40 0.17 0.67 -0.75 4.18 3.87 2fylB1 ILE 18 HB -0.10 0.04 0.02 -0.04 1.89 1.81 2fylB1 ILE 18 HG12 0.30 -0.13 -0.30 -0.04 1.49 1.32 2fylB1 ILE 18 HG13 0.21 0.05 -0.16 -0.04 1.21 1.27 2fylB1 ILE 18 HG23 0.03 -0.03 -0.31 -0.04 0.93 0.58 2fylB1 ILE 18 HD13 0.27 0.08 -0.30 -0.04 0.88 0.89 2fylB1 PRO 19 HA -0.23 0.11 0.55 -0.51 4.44 4.36 2fylB1 PRO 19 HB2 -0.66 -0.06 -0.02 -0.04 2.28 1.50 2fylB1 PRO 19 HB3 -0.27 0.09 0.11 -0.04 2.02 1.91 2fylB1 PRO 19 HG2 -1.27 0.06 0.05 -0.04 2.03 0.83 2fylB1 PRO 19 HG3 -0.56 0.08 0.05 -0.04 2.03 1.56 2fylB1 PRO 19 HD2 -2.63 0.09 0.16 -0.04 3.68 1.27 2fylB1 PRO 19 HD3 -1.03 0.18 0.17 -0.04 3.65 2.93 2fylB1 ILE 20 H -0.05 0.46 0.33 -0.55 8.25 8.45 2fylB1 ILE 20 HA 0.04 0.07 0.19 -0.75 4.18 3.72 2fylB1 ILE 20 HB 0.01 0.11 0.10 -0.04 1.89 2.07 2fylB1 ILE 20 HG12 0.05 -0.05 -0.40 -0.04 1.49 1.05 2fylB1 ILE 20 HG13 0.02 0.19 -0.07 -0.04 1.21 1.31 2fylB1 ILE 20 HG23 0.02 -0.01 -0.18 -0.04 0.93 0.72 2fylB1 ILE 20 HD13 0.03 -0.03 -0.05 -0.04 0.88 0.79 2fylB1 SER 21 H 0.07 0.11 -0.26 -0.55 8.46 7.83 2fylB1 SER 21 HA 0.11 0.10 0.22 -0.75 4.49 4.17 2fylB1 SER 21 HB2 0.31 0.01 -0.08 -0.04 3.95 4.15 2fylB1 SER 21 HB3 0.15 0.03 0.07 -0.04 3.93 4.14 2fylB1 TRP 22 H 0.29 0.49 -0.79 -0.55 7.97 7.41 2fylB1 TRP 22 HA -0.00 0.10 0.62 -0.75 4.62 4.59 2fylB1 TRP 22 HB2 0.05 0.15 -0.04 -0.04 3.23 3.36 2fylB1 TRP 22 HB3 0.03 -0.06 0.01 -0.04 3.23 3.16 2fylB1 TRP 22 HD1 0.02 -0.13 -0.53 -0.04 7.22 6.54 2fylB1 TRP 22 HE1 0.02 -0.00 -0.07 -0.04 10.20 10.11 2fylB1 TRP 22 HE3 0.04 -0.04 -0.03 -0.04 7.59 7.51 2fylB1 TRP 22 HZ2 0.02 0.00 -0.01 -0.04 7.44 7.41 2fylB1 TRP 22 HZ3 0.02 0.01 -0.00 -0.04 7.13 7.11 2fylB1 TRP 22 HH2 0.02 0.01 0.00 -0.04 7.19 7.18 2fylB1 THR 23 H 0.11 0.45 -0.15 -0.55 8.28 8.14 2fylB1 THR 23 HA 0.00 -0.10 0.33 -0.75 4.39 3.86 2fylB1 THR 23 HB -0.20 -0.06 0.15 -0.04 4.32 4.18 2fylB1 THR 23 HG23 -0.57 -0.01 0.01 -0.04 1.22 0.61 2fylB1 CYS 24 H -0.02 0.13 0.07 -0.55 8.50 8.13 2fylB1 CYS 24 HA 0.09 0.05 0.72 -0.75 4.58 4.68 2fylB1 CYS 24 HB2 0.04 0.02 0.23 -0.04 2.97 3.22 2fylB1 CYS 24 HB3 0.10 0.17 0.15 -0.04 2.97 3.35 2fylB1 ASP 25 H -0.05 0.17 0.14 -0.55 8.40 8.10 2fylB1 ASP 25 HA -0.25 0.17 0.77 -0.75 4.63 4.57 2fylB1 ASP 25 HB2 -0.10 -0.05 0.02 -0.04 2.71 2.55 2fylB1 ASP 25 HB3 -0.01 0.21 -0.33 -0.04 2.70 2.52 2fylB1 LEU 26 H -0.15 0.14 0.23 -0.55 8.37 8.04 2fylB1 LEU 26 HA -0.20 0.04 0.34 -0.75 4.35 3.77 2fylB1 LEU 26 HB2 -0.46 0.38 -0.02 -0.04 1.64 1.49 2fylB1 LEU 26 HB3 -0.20 -0.03 -0.15 -0.04 1.64 1.22 2fylB1 LEU 26 HG -0.17 -0.02 0.14 -0.04 1.64 1.55 2fylB1 LEU 26 HD13 -0.33 0.02 0.07 -0.04 0.93 0.65 2fylB1 LEU 26 HD23 -0.35 -0.03 0.04 -0.04 0.89 0.51 2fylB1 ASP 27 H -0.13 0.05 0.20 -0.55 8.40 7.97 2fylB1 ASP 27 HA -0.07 0.15 0.92 -0.75 4.63 4.87 2fylB1 ASP 27 HB2 -0.17 -0.03 0.05 -0.04 2.71 2.52 2fylB1 ASP 27 HB3 -0.17 0.07 0.05 -0.04 2.70 2.60 2fylB1 ASP 28 H -0.04 0.15 0.18 -0.55 8.40 8.14 2fylB1 ASP 28 HA -0.01 0.22 0.66 -0.75 4.63 4.75 2fylB1 ASP 28 HB2 -0.00 0.06 0.12 -0.04 2.71 2.85 2fylB1 ASP 28 HB3 -0.02 -0.02 0.11 -0.04 2.70 2.72 2fylB1 ASP 29 H 0.05 0.45 0.13 -0.55 8.40 8.48 2fylB1 ASP 29 HA 0.08 0.22 0.76 -0.75 4.63 4.94 2fylB1 ASP 29 HB2 0.19 -0.23 0.04 -0.04 2.71 2.67 2fylB1 ASP 29 HB3 0.24 0.01 0.01 -0.04 2.70 2.92 2fylB1 CYS 30 H 0.16 0.05 -0.09 -0.55 8.50 8.08 2fylB1 CYS 30 HA 0.07 0.18 -0.46 -0.75 4.58 3.62 2fylB1 CYS 30 HB2 0.05 -0.03 0.08 -0.04 2.97 3.03 2fylB1 CYS 30 HB3 0.06 0.35 -0.08 -0.04 2.97 3.26 2fylB1 GLY 31 H 0.21 0.07 -0.10 -0.55 8.43 8.06 2fylB1 GLY 31 HA2 0.42 0.17 0.34 -0.51 4.01 4.44 2fylB1 GLY 31 HA3 0.50 0.05 0.27 -0.51 4.01 4.32 2fylB1 ASP 32 H 0.12 -0.39 -0.03 -0.55 8.40 7.55 2fylB1 ASP 32 HA 0.08 0.36 0.90 -0.75 4.63 5.22 2fylB1 ASP 32 HB2 0.04 0.12 0.08 -0.04 2.71 2.91 2fylB1 ASP 32 HB3 0.06 0.10 0.06 -0.04 2.70 2.88 2fylB1 ARG 33 H 0.05 -0.59 0.05 -0.55 8.46 7.43 2fylB1 ARG 33 HA 0.03 0.24 0.53 -0.75 4.34 4.39 2fylB1 ARG 33 HB2 0.01 -0.13 -0.03 -0.04 1.90 1.70 2fylB1 ARG 33 HB3 0.01 0.08 -0.00 -0.04 1.80 1.85 2fylB1 ARG 33 HG2 0.01 0.04 0.03 -0.04 1.67 1.71 2fylB1 ARG 33 HG3 0.02 0.38 -0.58 -0.04 1.67 1.45 2fylB1 ARG 33 HD2 0.00 -0.11 -0.12 -0.04 3.22 2.95 2fylB1 ARG 33 HD3 0.00 0.01 -0.05 -0.04 3.22 3.14 2fylB1 SER 34 H 0.02 -0.14 0.15 -0.55 8.46 7.95 2fylB1 SER 34 HA 0.04 0.47 -0.13 -0.75 4.49 4.12 2fylB1 SER 34 HB2 -0.02 -0.04 -0.04 -0.04 3.95 3.82 2fylB1 SER 34 HB3 -0.00 -0.02 0.09 -0.04 3.93 3.95 2fylB1 ASP 35 H 0.04 -0.34 0.11 -0.55 8.40 7.67 2fylB1 ASP 35 HA -0.01 0.06 0.16 -0.75 4.63 4.10 2fylB1 ASP 35 HB2 -0.08 0.06 0.18 -0.04 2.71 2.83 2fylB1 ASP 35 HB3 0.07 -0.06 0.11 -0.04 2.70 2.78 2fylB1 GLU 36 H -0.05 -0.03 -0.64 -0.55 8.60 7.33 2fylB1 GLU 36 HA -0.09 0.21 0.95 -0.75 4.29 4.61 2fylB1 GLU 36 HB2 -0.09 -0.07 -0.02 -0.04 2.09 1.88 2fylB1 GLU 36 HB3 -0.18 0.02 -0.07 -0.04 1.99 1.72 2fylB1 GLU 36 HG2 -0.03 0.34 -0.16 -0.04 2.34 2.44 2fylB1 GLU 36 HG3 -0.06 -0.05 -0.41 -0.04 2.34 1.79 2fylB1 SER 37 H -0.26 0.23 -0.03 -0.55 8.46 7.86 2fylB1 SER 37 HA -0.62 0.06 0.29 -0.75 4.49 3.46 2fylB1 SER 37 HB2 -0.33 0.17 0.26 -0.04 3.95 4.01 2fylB1 SER 37 HB3 -0.40 0.07 -0.03 -0.04 3.93 3.52 2fylB1 ALA 38 H -0.15 0.55 -0.38 -0.55 8.40 7.88 2fylB1 ALA 38 HA -0.05 0.19 0.36 -0.75 4.34 4.08 2fylB1 ALA 38 HB3 -0.04 0.01 0.08 -0.04 1.41 1.42 2fylB1 SER 39 H -0.03 0.25 -0.93 -0.55 8.46 7.20 2fylB1 SER 39 HA -0.01 0.26 0.68 -0.75 4.49 4.66 2fylB1 SER 39 HB2 -0.07 0.00 -0.06 -0.04 3.95 3.78 2fylB1 SER 39 HB3 -0.09 0.10 -0.03 -0.04 3.93 3.88 2fylB1 CYS 40 H 0.01 0.04 0.01 -0.55 8.50 8.02 2fylB1 CYS 40 HA 0.01 0.26 0.61 -0.75 4.58 4.70 2fylB1 CYS 40 HB2 0.03 0.12 0.19 -0.04 2.97 3.27 2fylB1 CYS 40 HB3 0.01 -0.00 0.11 -0.04 2.97 3.05 2fylB1 ALA 41 H 0.03 0.01 -0.36 -0.55 8.40 7.53 2fylB1 ALA 41 HA 0.03 0.06 0.27 -0.75 4.34 3.95 2fylB1 ALA 41 HB3 0.03 0.07 -0.01 -0.04 1.41 1.46 2fylB1 TYR 42 H 0.19 -0.15 -0.87 -0.55 8.29 6.91 2fylB1 TYR 42 HA 0.01 0.14 0.24 -0.75 4.56 4.20 2fylB1 TYR 42 HB2 -0.00 -0.02 -0.30 -0.04 3.06 2.70 2fylB1 TYR 42 HB3 0.01 -0.03 0.25 -0.04 2.98 3.17 2fylB1 TYR 42 HD2 -0.01 -0.02 0.05 -0.04 7.15 7.13 2fylB1 TYR 42 HE2 -0.06 -0.03 -0.02 -0.04 6.85 6.70 2fylB1 PRO 43 HA 0.01 0.10 0.46 -0.51 4.44 4.50 2fylB1 PRO 43 HB2 -0.02 0.01 0.11 -0.04 2.28 2.34 2fylB1 PRO 43 HB3 0.00 0.04 0.04 -0.04 2.02 2.06 2fylB1 PRO 43 HG2 0.01 0.01 0.05 -0.04 2.03 2.06 2fylB1 PRO 43 HG3 0.02 0.14 0.02 -0.04 2.03 2.18 2fylB1 PRO 43 HD2 -0.00 0.13 -0.04 -0.04 3.68 3.73 2fylB1 PRO 43 HD3 0.07 0.08 -0.02 -0.04 3.65 3.74 2fylB1 THR 44 H -0.01 0.35 0.18 -0.55 8.28 8.25 2fylB1 THR 44 HA -0.05 0.05 0.26 -0.75 4.39 3.90 2fylB1 THR 44 HB -0.08 0.17 0.10 -0.04 4.32 4.47 2fylB1 THR 44 HG23 -0.09 -0.01 0.03 -0.04 1.22 1.11 2fylB1 CYS 45 H -0.15 0.23 -0.46 -0.55 8.50 7.57 2fylB1 CYS 45 HA -1.44 -0.05 0.21 -0.75 4.58 2.54 2fylB1 CYS 45 HB2 0.03 0.19 0.10 -0.04 2.97 3.25 2fylB1 CYS 45 HB3 -0.07 -0.00 -0.04 -0.04 2.97 2.83 2fylB1 PHE 46 H -0.06 0.65 0.09 -0.55 8.34 8.47 2fylB1 PHE 46 HA -0.16 0.13 0.40 -0.75 4.62 4.23 2fylB1 PHE 46 HB2 -0.10 -0.06 0.01 -0.04 3.15 2.97 2fylB1 PHE 46 HB3 -0.19 0.15 -0.21 -0.04 3.06 2.77 2fylB1 PHE 46 HD2 -0.19 -0.15 -0.12 -0.04 7.28 6.78 2fylB1 PHE 46 HE2 -0.13 -0.02 -0.08 -0.04 7.38 7.12 2fylB1 PHE 46 HZ -0.17 -0.08 -0.44 -0.04 7.32 6.60 2fylB1 PRO 47 HA -0.20 0.11 0.51 -0.51 4.44 4.35 2fylB1 PRO 47 HB2 -0.07 0.00 0.23 -0.04 2.28 2.41 2fylB1 PRO 47 HB3 -0.09 0.05 0.09 -0.04 2.02 2.03 2fylB1 PRO 47 HG2 -0.03 -0.00 0.02 -0.04 2.03 1.97 2fylB1 PRO 47 HG3 -0.04 0.07 0.05 -0.04 2.03 2.06 2fylB1 PRO 47 HD2 -0.00 0.06 0.06 -0.04 3.68 3.76 2fylB1 PRO 47 HD3 -0.05 0.37 0.01 -0.04 3.65 3.94 2fylB1 LEU 48 H -0.21 0.26 -0.67 -0.55 8.37 7.20 2fylB1 LEU 48 HA -0.03 0.23 0.93 -0.75 4.35 4.73 2fylB1 LEU 48 HB2 0.07 -0.01 0.03 -0.04 1.64 1.69 2fylB1 LEU 48 HB3 0.03 0.02 0.03 -0.04 1.64 1.68 2fylB1 LEU 48 HG 0.10 -0.10 -0.19 -0.04 1.64 1.41 2fylB1 LEU 48 HD13 0.17 0.04 0.03 -0.04 0.93 1.12 2fylB1 LEU 48 HD23 0.03 0.02 -0.19 -0.04 0.89 0.72 2fylB1 THR 49 H -0.12 0.16 -0.02 -0.55 8.28 7.75 2fylB1 THR 49 HA -0.07 0.20 0.77 -0.75 4.39 4.54 2fylB1 THR 49 HB 0.04 -0.15 0.19 -0.04 4.32 4.36 2fylB1 THR 49 HG23 0.02 0.04 -0.07 -0.04 1.22 1.16 2fylB1 GLN 50 H -0.25 0.26 0.06 -0.55 8.47 7.99 2fylB1 GLN 50 HA -0.38 0.21 1.11 -0.75 4.36 4.55 2fylB1 GLN 50 HB2 -1.65 0.15 0.06 -0.04 2.15 0.67 2fylB1 GLN 50 HB3 -0.51 -0.02 0.09 -0.04 2.02 1.54 2fylB1 GLN 50 HG2 -0.27 0.12 -0.02 -0.04 2.40 2.18 2fylB1 GLN 50 HG3 -0.69 -0.05 0.07 -0.04 2.39 1.67 2fylB1 GLN 50 HE21 -0.69 0.39 0.02 -0.04 6.97 6.65 2fylB1 GLN 50 HE22 -0.25 0.25 0.01 -0.04 7.69 7.67 2fylB1 PHE 51 H 0.00 0.76 0.28 -0.55 8.34 8.84 2fylB1 PHE 51 HA -0.08 0.20 0.81 -0.75 4.62 4.79 2fylB1 PHE 51 HB2 -0.03 0.03 -0.04 -0.04 3.15 3.06 2fylB1 PHE 51 HB3 -0.05 0.04 -0.29 -0.04 3.06 2.72 2fylB1 PHE 51 HD2 0.00 -0.04 -0.19 -0.04 7.28 7.00 2fylB1 PHE 51 HE2 0.04 -0.09 -0.09 -0.04 7.38 7.21 2fylB1 PHE 51 HZ 0.04 0.11 -0.07 -0.04 7.32 7.35 2fylB1 THR 52 H -1.08 0.17 0.08 -0.55 8.28 6.91 2fylB1 THR 52 HA -0.20 0.52 0.98 -0.75 4.39 4.93 2fylB1 THR 52 HB -0.27 -0.02 0.06 -0.04 4.32 4.05 2fylB1 THR 52 HG23 -0.15 0.03 -0.14 -0.04 1.22 0.93 2fylB1 CYS 53 H -0.04 0.26 -0.28 -0.55 8.50 7.89 2fylB1 CYS 53 HA 0.17 0.08 0.34 -0.75 4.58 4.42 2fylB1 CYS 53 HB2 0.06 0.07 -0.19 -0.04 2.97 2.86 2fylB1 CYS 53 HB3 0.07 0.07 -0.02 -0.04 2.97 3.05 2fylB1 ASN 54 H 0.09 0.04 0.00 -0.55 8.53 8.12 2fylB1 ASN 54 HA 0.04 0.01 0.16 -0.75 4.76 4.22 2fylB1 ASN 54 HB2 0.06 -0.11 0.01 -0.04 2.88 2.80 2fylB1 ASN 54 HB3 0.04 0.08 -0.00 -0.04 2.79 2.87 2fylB1 ASN 54 HD21 0.06 -0.06 -0.17 -0.04 7.03 6.82 2fylB1 ASN 54 HD22 0.05 0.09 -0.23 -0.04 7.74 7.61 2fylB1 ASN 55 H 0.00 0.16 0.13 -0.55 8.53 8.28 2fylB1 ASN 55 HA -0.02 0.04 0.35 -0.75 4.76 4.38 2fylB1 ASN 55 HB2 0.01 -0.03 -0.50 -0.04 2.88 2.32 2fylB1 ASN 55 HB3 -0.00 0.01 0.20 -0.04 2.79 2.96 2fylB1 ASN 55 HD21 0.01 -0.03 0.02 -0.04 7.03 6.99 2fylB1 ASN 55 HD22 0.01 -0.03 0.07 -0.04 7.74 7.75 2fylB1 GLY 56 H -0.05 0.51 -0.16 -0.55 8.43 8.17 2fylB1 GLY 56 HA2 -0.08 -0.02 0.22 -0.51 4.01 3.62 2fylB1 GLY 56 HA3 -0.04 0.18 0.86 -0.51 4.01 4.50 2fylB1 ARG 57 H -0.03 0.22 -0.49 -0.55 8.46 7.61 2fylB1 ARG 57 HA -0.00 0.21 0.57 -0.75 4.34 4.37 2fylB1 ARG 57 HB2 0.02 -0.22 -0.29 -0.04 1.90 1.36 2fylB1 ARG 57 HB3 0.02 -0.03 -0.02 -0.04 1.80 1.73 2fylB1 ARG 57 HG2 0.02 -0.01 -0.05 -0.04 1.67 1.60 2fylB1 ARG 57 HG3 0.01 0.15 -0.23 -0.04 1.67 1.56 2fylB1 ARG 57 HD2 0.03 0.01 -0.10 -0.04 3.22 3.13 2fylB1 ARG 57 HD3 0.04 -0.10 -0.06 -0.04 3.22 3.05 2fylB1 CYS 58 H 0.02 0.18 0.10 -0.55 8.50 8.25 2fylB1 CYS 58 HA -0.02 0.37 1.13 -0.75 4.58 5.31 2fylB1 CYS 58 HB2 0.15 -0.05 0.10 -0.04 2.97 3.13 2fylB1 CYS 58 HB3 0.15 0.08 0.03 -0.04 2.97 3.19 2fylB1 ILE 59 H 0.04 0.83 0.32 -0.55 8.25 8.89 2fylB1 ILE 59 HA -0.23 0.24 0.87 -0.75 4.18 4.31 2fylB1 ILE 59 HB -0.93 -0.06 0.15 -0.04 1.89 1.01 2fylB1 ILE 59 HG12 0.27 -0.10 -0.26 -0.04 1.49 1.36 2fylB1 ILE 59 HG13 0.25 0.08 -0.31 -0.04 1.21 1.18 2fylB1 ILE 59 HG23 -0.15 -0.03 -0.16 -0.04 0.93 0.55 2fylB1 ILE 59 HD13 0.30 -0.01 -0.07 -0.04 0.88 1.05 2fylB1 ASN 60 H -0.92 0.10 0.14 -0.55 8.53 7.30 2fylB1 ASN 60 HA 0.08 0.25 0.57 -0.75 4.76 4.91 2fylB1 ASN 60 HB2 -0.40 0.06 0.12 -0.04 2.88 2.62 2fylB1 ASN 60 HB3 -0.62 -0.04 -0.02 -0.04 2.79 2.06 2fylB1 ASN 60 HD21 0.03 0.01 -0.01 -0.04 7.03 7.01 2fylB1 ASN 60 HD22 0.06 0.03 -0.00 -0.04 7.74 7.79 2fylB1 ILE 61 H 0.04 0.63 0.20 -0.55 8.25 8.56 2fylB1 ILE 61 HA 0.10 0.06 0.20 -0.75 4.18 3.79 2fylB1 ILE 61 HB -0.02 -0.04 -0.75 -0.04 1.89 1.04 2fylB1 ILE 61 HG12 0.12 -0.02 -0.14 -0.04 1.49 1.42 2fylB1 ILE 61 HG13 0.01 0.09 -0.08 -0.04 1.21 1.19 2fylB1 ILE 61 HG23 0.02 0.00 -0.14 -0.04 0.93 0.77 2fylB1 ILE 61 HD13 0.04 -0.01 -0.03 -0.04 0.88 0.83 2fylB1 ASN 62 H 0.07 0.09 -0.43 -0.55 8.53 7.71 2fylB1 ASN 62 HA 0.05 0.17 0.72 -0.75 4.76 4.95 2fylB1 ASN 62 HB2 0.07 0.01 0.03 -0.04 2.88 2.94 2fylB1 ASN 62 HB3 0.12 0.04 0.15 -0.04 2.79 3.06 2fylB1 ASN 62 HD21 0.05 0.01 0.04 -0.04 7.03 7.10 2fylB1 ASN 62 HD22 0.03 0.02 0.02 -0.04 7.74 7.77 2fylB1 TRP 63 H 0.12 0.37 -0.55 -0.55 7.97 7.36 2fylB1 TRP 63 HA -0.05 0.23 0.77 -0.75 4.62 4.81 2fylB1 TRP 63 HB2 -0.09 0.30 0.01 -0.04 3.23 3.41 2fylB1 TRP 63 HB3 -0.10 -0.11 0.04 -0.04 3.23 3.02 2fylB1 TRP 63 HD1 -0.02 0.14 -0.30 -0.04 7.22 7.00 2fylB1 TRP 63 HE1 -0.02 0.07 -0.03 -0.04 10.20 10.17 2fylB1 TRP 63 HE3 0.02 -0.08 0.05 -0.04 7.59 7.54 2fylB1 TRP 63 HZ2 0.00 0.08 -0.00 -0.04 7.44 7.48 2fylB1 TRP 63 HZ3 0.04 -0.07 0.06 -0.04 7.13 7.11 2fylB1 TRP 63 HH2 0.03 0.06 0.03 -0.04 7.19 7.27 2fylB1 ARG 64 H 0.01 0.12 -0.13 -0.55 8.46 7.90 2fylB1 ARG 64 HA -0.09 0.09 0.36 -0.75 4.34 3.94 2fylB1 ARG 64 HB2 -0.07 0.09 0.15 -0.04 1.90 2.03 2fylB1 ARG 64 HB3 -0.03 -0.11 0.10 -0.04 1.80 1.72 2fylB1 ARG 64 HG2 -0.03 0.04 -0.04 -0.04 1.67 1.59 2fylB1 ARG 64 HG3 -0.05 -0.07 -0.05 -0.04 1.67 1.46 2fylB1 ARG 64 HD2 -0.13 0.03 0.10 -0.04 3.22 3.17 2fylB1 ARG 64 HD3 -0.19 -0.03 0.05 -0.04 3.22 3.01 2fylB1 CYS 65 H -0.02 0.14 -0.11 -0.55 8.50 7.96 2fylB1 CYS 65 HA -0.03 0.00 0.30 -0.75 4.58 4.10 2fylB1 CYS 65 HB2 -0.09 0.21 -0.36 -0.04 2.97 2.69 2fylB1 CYS 65 HB3 -0.07 0.07 -0.19 -0.04 2.97 2.75 2fylB1 ASP 66 H -0.05 0.67 0.34 -0.55 8.40 8.81 2fylB1 ASP 66 HA -0.03 0.09 0.34 -0.75 4.63 4.28 2fylB1 ASP 66 HB2 -0.03 0.03 0.10 -0.04 2.71 2.77 2fylB1 ASP 66 HB3 -0.04 -0.04 0.14 -0.04 2.70 2.72 2fylB1 ASN 67 H -0.03 -0.02 -0.86 -0.55 8.53 7.08 2fylB1 ASN 67 HA -0.01 -0.03 0.15 -0.75 4.76 4.12 2fylB1 ASN 67 HB2 -0.01 0.31 -0.15 -0.04 2.88 2.99 2fylB1 ASN 67 HB3 -0.01 -0.03 0.19 -0.04 2.79 2.89 2fylB1 ASN 67 HD21 -0.00 0.00 -0.01 -0.04 7.03 6.98 2fylB1 ASN 67 HD22 -0.00 -0.02 -0.02 -0.04 7.74 7.65 2fylB1 ASP 68 H -0.02 -0.03 -0.44 -0.55 8.40 7.36 2fylB1 ASP 68 HA 0.00 0.26 0.92 -0.75 4.63 5.06 2fylB1 ASP 68 HB2 -0.01 -0.01 -0.12 -0.04 2.71 2.54 2fylB1 ASP 68 HB3 0.00 -0.02 0.06 -0.04 2.70 2.71 2fylB1 ASN 69 H 0.02 0.16 0.12 -0.55 8.53 8.28 2fylB1 ASN 69 HA 0.04 0.05 0.53 -0.75 4.76 4.63 2fylB1 ASN 69 HB2 0.09 0.09 0.01 -0.04 2.88 3.02 2fylB1 ASN 69 HB3 0.05 -0.02 0.03 -0.04 2.79 2.81 2fylB1 ASN 69 HD21 0.03 0.00 0.04 -0.04 7.03 7.06 2fylB1 ASN 69 HD22 0.03 -0.01 0.05 -0.04 7.74 7.77 2fylB1 ASP 70 H 0.03 0.06 0.16 -0.55 8.40 8.11 2fylB1 ASP 70 HA 0.04 0.40 0.59 -0.75 4.63 4.92 2fylB1 ASP 70 HB2 0.01 -0.03 0.18 -0.04 2.71 2.83 2fylB1 ASP 70 HB3 0.02 -0.15 0.22 -0.04 2.70 2.75 2fylB1 CYS 71 H 0.25 -0.11 0.03 -0.55 8.50 8.12 2fylB1 CYS 71 HA 0.15 0.38 0.16 -0.75 4.58 4.52 2fylB1 CYS 71 HB2 0.47 0.01 0.05 -0.04 2.97 3.46 2fylB1 CYS 71 HB3 0.17 0.04 -0.21 -0.04 2.97 2.92 2fylB1 GLY 72 H 0.08 0.35 0.07 -0.55 8.43 8.39 2fylB1 GLY 72 HA2 0.03 0.03 0.41 -0.51 4.01 3.97 2fylB1 GLY 72 HA3 0.05 0.15 0.39 -0.51 4.01 4.10 2fylB1 ASP 73 H 0.05 0.14 0.19 -0.55 8.40 8.23 2fylB1 ASP 73 HA 0.03 0.22 0.91 -0.75 4.63 5.03 2fylB1 ASP 73 HB2 0.02 0.05 0.03 -0.04 2.71 2.77 2fylB1 ASP 73 HB3 0.03 0.01 0.09 -0.04 2.70 2.79 2fylB1 ASN 74 H 0.05 -0.05 0.20 -0.55 8.53 8.18 2fylB1 ASN 74 HA 0.04 0.23 0.77 -0.75 4.76 5.05 2fylB1 ASN 74 HB2 0.03 0.00 -0.09 -0.04 2.88 2.78 2fylB1 ASN 74 HB3 0.04 0.18 -0.01 -0.04 2.79 2.97 2fylB1 ASN 74 HD21 0.02 0.03 -0.03 -0.04 7.03 7.01 2fylB1 ASN 74 HD22 0.02 0.01 0.02 -0.04 7.74 7.75 2fylB1 SER 75 H 0.06 0.17 0.07 -0.55 8.46 8.22 2fylB1 SER 75 HA 0.13 0.01 0.50 -0.75 4.49 4.37 2fylB1 SER 75 HB2 0.10 -0.06 -0.09 -0.04 3.95 3.86 2fylB1 SER 75 HB3 0.15 0.01 0.11 -0.04 3.93 4.16 2fylB1 ASP 76 H 0.25 0.11 0.14 -0.55 8.40 8.35 2fylB1 ASP 76 HA 0.14 -0.20 0.49 -0.75 4.63 4.31 2fylB1 ASP 76 HB2 0.25 0.00 0.13 -0.04 2.71 3.05 2fylB1 ASP 76 HB3 0.46 -0.03 0.20 -0.04 2.70 3.29 2fylB1 GLU 77 H 0.03 -0.03 -0.13 -0.55 8.60 7.91 2fylB1 GLU 77 HA -0.01 0.26 0.50 -0.75 4.29 4.28 2fylB1 GLU 77 HB2 -0.09 0.07 -0.26 -0.04 2.09 1.77 2fylB1 GLU 77 HB3 -0.11 -0.43 0.07 -0.04 1.99 1.47 2fylB1 GLU 77 HG2 -0.04 0.00 0.09 -0.04 2.34 2.35 2fylB1 GLU 77 HG3 -0.03 0.30 0.13 -0.04 2.34 2.70 2fylB1 ALA 78 H -0.18 0.11 0.15 -0.55 8.40 7.93 2fylB1 ALA 78 HA -0.19 0.03 0.33 -0.75 4.34 3.76 2fylB1 ALA 78 HB3 -0.03 0.09 0.13 -0.04 1.41 1.56 2fylB1 GLY 79 H -0.13 -0.13 -0.29 -0.55 8.43 7.33 2fylB1 GLY 79 HA2 -0.08 0.31 0.86 -0.51 4.01 4.59 2fylB1 GLY 79 HA3 -0.07 0.06 0.24 -0.51 4.01 3.73 2fylB1 CYS 80 H -0.11 0.10 0.09 -0.55 8.50 8.04 2fylB1 CYS 80 HA -0.08 0.22 0.52 -0.75 4.58 4.48 2fylB1 CYS 80 HB2 -0.07 0.07 0.08 -0.04 2.97 3.01 2fylB1 CYS 80 HB3 -0.07 0.01 0.05 -0.04 2.97 2.92 2fylB1 SER 81 H -0.23 -0.18 -0.40 -0.55 8.46 7.10 2fylB1 SER 81 HA -0.41 0.13 0.35 -0.75 4.49 3.81 2fylB1 SER 81 HB2 -0.56 0.03 0.05 -0.04 3.95 3.43 2fylB1 SER 81 HB3 -1.32 0.06 0.05 -0.04 3.93 2.68 2fylB1 HIS 82 H -0.18 0.14 -0.23 -0.55 8.41 7.60 2fylB1 HIS 82 HA -0.11 0.21 0.24 -0.75 4.63 4.22 2fylB1 HIS 82 HB2 -0.12 0.12 -0.28 -0.04 3.26 2.95 2fylB1 HIS 82 HB3 -0.10 -0.06 -0.07 -0.04 3.20 2.93 2fylB1 HIS 82 HD2 -0.05 0.06 0.04 -0.04 6.97 6.98 2fylB1 HIS 82 HE1 -0.01 -0.00 0.01 -0.04 7.75 7.70