============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. TRP 5 1.040 20.174 21.086 33.748 -99.200 -91.000 TRP6 5 1.020 18.942 22.916 32.902 -99.200 -91.000 PHE 6 1.000 20.362 27.997 30.804 -99.200 -91.000 PHE 7 1.000 28.508 23.826 31.544 -99.200 -91.000 HIS 26 0.900 28.637 6.115 25.488 -99.200 -91.000 PHE 29 1.000 21.533 16.992 30.292 -99.200 -91.000 PHE 41 1.000 17.086 28.973 26.591 -99.200 -91.000 PHE 48 1.000 29.193 2.999 20.578 -99.200 -91.000 HIS 58 0.900 25.314 20.598 19.145 -99.200 -91.000 TYR 59 0.840 18.125 15.456 19.562 -99.200 -91.000 PHE 69 1.000 11.764 26.667 28.142 -99.200 -91.000 TYR 70 0.840 7.771 22.485 20.841 -99.200 -91.000 PHE 77 1.000 9.000 17.803 28.293 -99.200 -91.000 HIS 81 0.900 15.071 23.774 36.348 -99.200 -91.000 HIS 86 0.900 9.321 12.818 28.487 -99.200 -91.000 TYR 87 0.840 13.063 14.654 25.688 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fbzA1 GLU 1 HA -0.06 -0.04 0.18 -0.75 4.29 3.61 1fbzA1 PRO 2 HA 0.04 0.06 0.33 -0.51 4.44 4.36 1fbzA1 PRO 2 HB2 -0.03 -0.02 0.05 -0.04 2.28 2.24 1fbzA1 PRO 2 HB3 0.03 -0.01 0.08 -0.04 2.02 2.08 1fbzA1 PRO 2 HG2 -0.02 0.01 0.07 -0.04 2.03 2.05 1fbzA1 PRO 2 HG3 -0.02 0.05 0.10 -0.04 2.03 2.11 1fbzA1 PRO 2 HD2 -0.06 0.06 0.11 -0.04 3.68 3.74 1fbzA1 PRO 2 HD3 -0.03 0.22 0.18 -0.04 3.65 3.97 1fbzA1 GLU 3 H -0.25 0.09 -0.35 -0.55 8.60 7.55 1fbzA1 GLU 3 HA -0.85 0.26 0.93 -0.75 4.29 3.87 1fbzA1 GLU 3 HB2 -2.32 -0.17 0.16 -0.04 2.09 -0.28 1fbzA1 GLU 3 HB3 -1.20 0.07 -0.05 -0.04 1.99 0.78 1fbzA1 GLU 3 HG2 -0.40 0.06 0.11 -0.04 2.34 2.07 1fbzA1 GLU 3 HG3 -0.51 -0.01 0.06 -0.04 2.34 1.84 1fbzA1 PRO 4 HA -0.28 0.09 0.37 -0.51 4.44 4.11 1fbzA1 PRO 4 HB2 0.00 0.10 0.04 -0.04 2.28 2.39 1fbzA1 PRO 4 HB3 -0.07 0.05 0.10 -0.04 2.02 2.06 1fbzA1 PRO 4 HG2 0.12 -0.01 -0.00 -0.04 2.03 2.09 1fbzA1 PRO 4 HG3 0.06 0.08 0.05 -0.04 2.03 2.18 1fbzA1 PRO 4 HD2 -0.21 0.10 0.11 -0.04 3.68 3.64 1fbzA1 PRO 4 HD3 -0.13 0.54 0.03 -0.04 3.65 4.06 1fbzA1 TRP 5 H -1.02 0.01 -0.52 -0.55 7.97 5.90 1fbzA1 TRP 5 HE1 -0.04 0.12 0.09 -0.04 10.20 10.33 1fbzA1 TRP 5 HA -0.12 0.26 0.82 -0.75 4.62 4.82 1fbzA1 TRP 5 HB2 -0.55 -0.13 -0.02 -0.04 3.23 2.49 1fbzA1 TRP 5 HB3 -0.76 0.09 0.02 -0.04 3.23 2.55 1fbzA1 TRP 5 HD1 0.00 0.08 0.01 -0.04 7.22 7.27 1fbzA1 TRP 5 HE3 -0.05 -0.09 -0.33 -0.04 7.59 7.07 1fbzA1 TRP 5 HZ2 -1.12 -0.01 -0.08 -0.04 7.44 6.20 1fbzA1 TRP 5 HZ3 -0.74 -0.01 -0.04 -0.04 7.13 6.31 1fbzA1 TRP 5 HH2 -0.83 -0.11 -0.12 -0.04 7.19 6.09 1fbzA1 PHE 6 H -0.80 0.22 -0.21 -0.55 8.34 7.01 1fbzA1 PHE 6 HA 0.12 0.15 0.54 -0.75 4.62 4.67 1fbzA1 PHE 6 HB2 -1.28 -0.06 0.16 -0.04 3.15 1.93 1fbzA1 PHE 6 HB3 -0.55 0.08 0.28 -0.04 3.06 2.82 1fbzA1 PHE 6 HD2 -0.05 0.12 0.09 -0.04 7.28 7.40 1fbzA1 PHE 6 HE2 -0.05 0.00 -0.07 -0.04 7.38 7.22 1fbzA1 PHE 6 HZ 0.14 0.01 -0.03 -0.04 7.32 7.40 1fbzA1 PHE 7 H 0.26 0.36 0.16 -0.55 8.34 8.56 1fbzA1 PHE 7 HA -0.15 0.13 0.66 -0.75 4.62 4.51 1fbzA1 PHE 7 HB2 -0.02 0.02 0.07 -0.04 3.15 3.18 1fbzA1 PHE 7 HB3 -0.05 -0.08 0.10 -0.04 3.06 2.98 1fbzA1 PHE 7 HD2 -0.05 -0.01 -0.09 -0.04 7.28 7.09 1fbzA1 PHE 7 HE2 -0.05 0.15 -0.04 -0.04 7.38 7.40 1fbzA1 PHE 7 HZ -0.04 -0.02 -0.15 -0.04 7.32 7.06 1fbzA1 LYS 8 H -0.59 0.44 -0.47 -0.55 8.42 7.24 1fbzA1 LYS 8 HA -0.36 -0.01 0.48 -0.75 4.32 3.68 1fbzA1 LYS 8 HB2 -1.77 0.04 0.07 -0.04 1.87 0.18 1fbzA1 LYS 8 HB3 -0.52 0.01 0.11 -0.04 1.79 1.35 1fbzA1 LYS 8 HG2 -0.14 0.02 -0.25 -0.04 1.46 1.05 1fbzA1 LYS 8 HG3 -0.10 -0.03 -0.02 -0.04 1.46 1.26 1fbzA1 LYS 8 HD2 0.11 -0.00 -0.01 -0.04 1.69 1.75 1fbzA1 LYS 8 HD3 -0.19 0.02 0.01 -0.04 1.68 1.48 1fbzA1 LYS 8 HE2 0.06 0.00 -0.01 -0.04 2.99 3.00 1fbzA1 LYS 8 HE3 -0.03 0.00 -0.03 -0.04 2.99 2.89 1fbzA1 ASN 9 H -0.13 0.11 -0.16 -0.55 8.53 7.81 1fbzA1 ASN 9 HD21 -0.05 0.01 -0.00 -0.04 7.03 6.96 1fbzA1 ASN 9 HD22 -0.05 0.01 -0.01 -0.04 7.74 7.64 1fbzA1 ASN 9 HA -0.04 0.21 0.64 -0.75 4.76 4.82 1fbzA1 ASN 9 HB2 -0.04 0.01 0.02 -0.04 2.88 2.83 1fbzA1 ASN 9 HB3 -0.03 0.01 0.14 -0.04 2.79 2.87 1fbzA1 LEU 10 H 0.01 0.32 -0.50 -0.55 8.37 7.66 1fbzA1 LEU 10 HA 0.02 0.04 0.55 -0.75 4.35 4.20 1fbzA1 LEU 10 HB2 0.10 0.20 0.05 -0.04 1.64 1.95 1fbzA1 LEU 10 HB3 0.04 0.00 -0.13 -0.04 1.64 1.51 1fbzA1 LEU 10 HG 0.00 -0.10 -0.18 -0.04 1.64 1.32 1fbzA1 LEU 10 HD13 0.11 -0.00 -0.12 -0.04 0.93 0.88 1fbzA1 LEU 10 HD23 -0.09 0.01 -0.11 -0.04 0.89 0.64 1fbzA1 SER 11 H -0.00 0.08 0.13 -0.55 8.46 8.13 1fbzA1 SER 11 HA -0.02 0.23 0.62 -0.75 4.49 4.57 1fbzA1 SER 11 HB2 -0.02 -0.05 0.09 -0.04 3.95 3.93 1fbzA1 SER 11 HB3 -0.01 0.16 0.08 -0.04 3.93 4.12 1fbzA1 ARG 12 H -0.05 0.20 0.11 -0.55 8.46 8.17 1fbzA1 ARG 12 HA -0.12 0.12 0.32 -0.75 4.34 3.91 1fbzA1 ARG 12 HB2 -0.09 -0.00 0.20 -0.04 1.90 1.97 1fbzA1 ARG 12 HB3 -0.10 0.05 0.08 -0.04 1.80 1.78 1fbzA1 ARG 12 HG2 -0.27 0.02 0.06 -0.04 1.67 1.43 1fbzA1 ARG 12 HG3 -0.18 0.01 0.05 -0.04 1.67 1.51 1fbzA1 ARG 12 HD2 -0.28 0.01 -0.07 -0.04 3.22 2.83 1fbzA1 ARG 12 HD3 -1.31 0.01 -0.04 -0.04 3.22 1.84 1fbzA1 LYS 13 H -0.03 0.12 -0.09 -0.55 8.42 7.86 1fbzA1 LYS 13 HA 0.01 0.07 0.26 -0.75 4.32 3.90 1fbzA1 LYS 13 HB2 -0.02 -0.03 0.08 -0.04 1.87 1.86 1fbzA1 LYS 13 HB3 -0.01 0.08 -0.06 -0.04 1.79 1.76 1fbzA1 LYS 13 HG2 -0.00 0.04 0.03 -0.04 1.46 1.49 1fbzA1 LYS 13 HG3 -0.01 -0.03 0.03 -0.04 1.46 1.41 1fbzA1 LYS 13 HD2 -0.01 0.03 0.00 -0.04 1.69 1.68 1fbzA1 LYS 13 HD3 -0.01 -0.01 0.01 -0.04 1.68 1.63 1fbzA1 LYS 13 HE2 -0.01 -0.02 -0.04 -0.04 2.99 2.89 1fbzA1 LYS 13 HE3 -0.01 0.03 -0.02 -0.04 2.99 2.95 1fbzA1 ASP 14 H -0.01 0.01 -0.38 -0.55 8.40 7.48 1fbzA1 ASP 14 HA -0.02 0.08 0.37 -0.75 4.63 4.31 1fbzA1 ASP 14 HB2 -0.01 -0.16 0.13 -0.04 2.71 2.64 1fbzA1 ASP 14 HB3 -0.01 0.07 -0.01 -0.04 2.70 2.71 1fbzA1 ALA 15 H 0.01 0.57 -0.32 -0.55 8.40 8.10 1fbzA1 ALA 15 HA -0.06 0.06 0.42 -0.75 4.34 4.01 1fbzA1 ALA 15 HB3 0.08 0.03 0.01 -0.04 1.41 1.49 1fbzA1 GLU 16 H 0.07 0.46 -0.03 -0.55 8.60 8.55 1fbzA1 GLU 16 HA 0.03 0.02 0.27 -0.75 4.29 3.85 1fbzA1 GLU 16 HB2 0.04 0.04 0.11 -0.04 2.09 2.24 1fbzA1 GLU 16 HB3 0.04 0.01 -0.02 -0.04 1.99 1.98 1fbzA1 GLU 16 HG2 0.23 -0.03 -0.08 -0.04 2.34 2.42 1fbzA1 GLU 16 HG3 0.17 0.18 -0.04 -0.04 2.34 2.61 1fbzA1 ARG 17 H -0.00 0.45 -0.11 -0.55 8.46 8.25 1fbzA1 ARG 17 HA -0.01 0.03 0.23 -0.75 4.34 3.83 1fbzA1 ARG 17 HB2 -0.02 0.04 0.00 -0.04 1.90 1.88 1fbzA1 ARG 17 HB3 -0.02 0.00 -0.06 -0.04 1.80 1.69 1fbzA1 ARG 17 HG2 -0.01 -0.03 -0.00 -0.04 1.67 1.59 1fbzA1 ARG 17 HG3 -0.00 0.07 0.08 -0.04 1.67 1.78 1fbzA1 ARG 17 HD2 -0.01 -0.04 -0.20 -0.04 3.22 2.93 1fbzA1 ARG 17 HD3 -0.01 0.01 -0.06 -0.04 3.22 3.11 1fbzA1 GLN 18 H -0.05 0.22 -0.64 -0.55 8.47 7.45 1fbzA1 GLN 18 HE21 -0.08 0.04 -0.01 -0.04 6.97 6.88 1fbzA1 GLN 18 HE22 -0.04 -0.06 -0.03 -0.04 7.69 7.52 1fbzA1 GLN 18 HA -0.07 0.04 0.45 -0.75 4.36 4.01 1fbzA1 GLN 18 HB2 -0.12 0.19 0.16 -0.04 2.15 2.34 1fbzA1 GLN 18 HB3 -0.19 0.05 0.10 -0.04 2.02 1.94 1fbzA1 GLN 18 HG2 -0.41 -0.09 -0.08 -0.04 2.40 1.78 1fbzA1 GLN 18 HG3 -0.24 0.08 -0.15 -0.04 2.39 2.04 1fbzA1 LEU 19 H -0.07 0.53 -0.05 -0.55 8.37 8.24 1fbzA1 LEU 19 HA -0.07 0.03 0.44 -0.75 4.35 4.00 1fbzA1 LEU 19 HB2 -0.03 0.04 0.11 -0.04 1.64 1.72 1fbzA1 LEU 19 HB3 -0.02 -0.05 -0.01 -0.04 1.64 1.51 1fbzA1 LEU 19 HG -0.07 0.11 -0.01 -0.04 1.64 1.63 1fbzA1 LEU 19 HD13 0.00 -0.04 -0.26 -0.04 0.93 0.59 1fbzA1 LEU 19 HD23 -0.03 0.01 -0.16 -0.04 0.89 0.66 1fbzA1 LEU 20 H -0.03 0.56 -0.18 -0.55 8.37 8.17 1fbzA1 LEU 20 HA -0.03 -0.00 0.25 -0.75 4.35 3.81 1fbzA1 LEU 20 HB2 -0.02 0.04 -0.04 -0.04 1.64 1.58 1fbzA1 LEU 20 HB3 -0.02 -0.06 0.09 -0.04 1.64 1.61 1fbzA1 LEU 20 HG -0.02 0.04 -0.08 -0.04 1.64 1.54 1fbzA1 LEU 20 HD13 -0.01 -0.05 -0.16 -0.04 0.93 0.67 1fbzA1 LEU 20 HD23 -0.03 -0.01 -0.27 -0.04 0.89 0.54 1fbzA1 ALA 21 H -0.04 0.32 -1.26 -0.55 8.40 6.88 1fbzA1 ALA 21 HA -0.02 0.05 0.81 -0.75 4.34 4.42 1fbzA1 ALA 21 HB3 -0.03 0.08 0.12 -0.04 1.41 1.54 1fbzA1 PRO 22 HA -0.01 -0.05 0.43 -0.51 4.44 4.31 1fbzA1 PRO 22 HB2 -0.00 0.03 0.05 -0.04 2.28 2.32 1fbzA1 PRO 22 HB3 -0.00 -0.03 0.10 -0.04 2.02 2.05 1fbzA1 PRO 22 HG2 -0.00 0.00 0.10 -0.04 2.03 2.09 1fbzA1 PRO 22 HG3 -0.00 0.02 0.12 -0.04 2.03 2.12 1fbzA1 PRO 22 HD2 -0.01 0.10 0.23 -0.04 3.68 3.95 1fbzA1 PRO 22 HD3 -0.01 0.19 0.23 -0.04 3.65 4.01 1fbzA1 GLY 23 H 0.00 0.08 0.19 -0.55 8.43 8.15 1fbzA1 GLY 23 HA2 0.01 -0.06 0.34 -0.51 4.01 3.79 1fbzA1 GLY 23 HA3 0.01 0.12 0.58 -0.51 4.01 4.21 1fbzA1 ASN 24 H -0.01 0.14 -0.13 -0.55 8.53 7.99 1fbzA1 ASN 24 HD21 -0.04 0.31 0.18 -0.04 7.03 7.44 1fbzA1 ASN 24 HD22 -0.05 0.06 0.09 -0.04 7.74 7.80 1fbzA1 ASN 24 HA 0.01 0.15 0.98 -0.75 4.76 5.16 1fbzA1 ASN 24 HB2 -0.02 0.33 0.15 -0.04 2.88 3.30 1fbzA1 ASN 24 HB3 -0.01 -0.18 0.20 -0.04 2.79 2.76 1fbzA1 THR 25 H 0.01 0.20 0.15 -0.55 8.28 8.09 1fbzA1 THR 25 HA -0.11 0.13 0.49 -0.75 4.39 4.15 1fbzA1 THR 25 HB 0.05 -0.18 0.17 -0.04 4.32 4.32 1fbzA1 THR 25 HG23 0.01 0.06 0.05 -0.04 1.22 1.29 1fbzA1 HIS 26 H -0.02 0.12 0.11 -0.55 8.41 8.07 1fbzA1 HIS 26 HA 0.05 0.09 0.38 -0.75 4.63 4.39 1fbzA1 HIS 26 HB2 0.01 0.02 0.15 -0.04 3.26 3.40 1fbzA1 HIS 26 HB3 0.03 0.02 0.07 -0.04 3.20 3.27 1fbzA1 HIS 26 HD2 0.18 -0.23 0.00 -0.04 6.97 6.87 1fbzA1 HIS 26 HE1 0.01 0.04 -0.01 -0.04 7.75 7.75 1fbzA1 GLY 27 H 0.08 0.57 0.33 -0.55 8.43 8.87 1fbzA1 GLY 27 HA2 0.01 0.06 0.37 -0.51 4.01 3.94 1fbzA1 GLY 27 HA3 0.02 0.06 0.76 -0.51 4.01 4.34 1fbzA1 SER 28 H 0.06 0.35 -0.30 -0.55 8.46 8.03 1fbzA1 SER 28 HA 0.21 0.45 0.67 -0.75 4.49 5.06 1fbzA1 SER 28 HB2 0.04 0.29 0.30 -0.04 3.95 4.53 1fbzA1 SER 28 HB3 0.05 0.02 0.06 -0.04 3.93 4.03 1fbzA1 PHE 29 H 0.50 0.40 0.33 -0.55 8.34 9.02 1fbzA1 PHE 29 HA 0.02 0.28 1.09 -0.75 4.62 5.25 1fbzA1 PHE 29 HB2 0.01 -0.05 0.04 -0.04 3.15 3.11 1fbzA1 PHE 29 HB3 -0.01 0.02 -0.32 -0.04 3.06 2.71 1fbzA1 PHE 29 HD2 -0.02 0.09 -0.12 -0.04 7.28 7.20 1fbzA1 PHE 29 HE2 -0.19 -0.04 -0.30 -0.04 7.38 6.81 1fbzA1 PHE 29 HZ -0.21 -0.01 -0.11 -0.04 7.32 6.95 1fbzA1 LEU 30 H 0.13 0.47 0.38 -0.55 8.37 8.81 1fbzA1 LEU 30 HA -0.11 0.09 0.75 -0.75 4.35 4.32 1fbzA1 LEU 30 HB2 0.26 0.05 0.20 -0.04 1.64 2.10 1fbzA1 LEU 30 HB3 -0.02 0.11 -0.02 -0.04 1.64 1.67 1fbzA1 LEU 30 HG 0.03 0.00 0.01 -0.04 1.64 1.64 1fbzA1 LEU 30 HD13 0.13 -0.04 -0.25 -0.04 0.93 0.73 1fbzA1 LEU 30 HD23 -0.25 0.00 -0.06 -0.04 0.89 0.54 1fbzA1 ILE 31 H 0.36 0.52 0.11 -0.55 8.25 8.70 1fbzA1 ILE 31 HA 0.22 0.31 1.16 -0.75 4.18 5.12 1fbzA1 ILE 31 HB 0.60 -0.08 0.08 -0.04 1.89 2.45 1fbzA1 ILE 31 HG12 0.05 0.03 -0.14 -0.04 1.49 1.40 1fbzA1 ILE 31 HG13 0.03 -0.04 -0.24 -0.04 1.21 0.93 1fbzA1 ILE 31 HG23 0.15 -0.01 -0.21 -0.04 0.93 0.81 1fbzA1 ILE 31 HD13 -0.61 -0.01 -0.07 -0.04 0.88 0.15 1fbzA1 ARG 32 H 0.22 0.39 0.17 -0.55 8.46 8.68 1fbzA1 ARG 32 HA 0.12 0.11 0.65 -0.75 4.34 4.47 1fbzA1 ARG 32 HB2 0.07 0.21 0.10 -0.04 1.90 2.25 1fbzA1 ARG 32 HB3 0.12 -0.00 0.00 -0.04 1.80 1.87 1fbzA1 ARG 32 HG2 0.15 -0.06 -0.04 -0.04 1.67 1.68 1fbzA1 ARG 32 HG3 0.12 -0.04 -0.18 -0.04 1.67 1.53 1fbzA1 ARG 32 HD2 0.03 0.22 -0.26 -0.04 3.22 3.16 1fbzA1 ARG 32 HD3 0.06 -0.02 -0.27 -0.04 3.22 2.95 1fbzA1 GLU 33 H 0.10 0.46 0.29 -0.55 8.60 8.90 1fbzA1 GLU 33 HA 0.18 -0.03 0.59 -0.75 4.29 4.28 1fbzA1 GLU 33 HB2 0.06 0.20 0.25 -0.04 2.09 2.56 1fbzA1 GLU 33 HB3 -0.01 0.08 0.02 -0.04 1.99 2.04 1fbzA1 GLU 33 HG2 -0.22 -0.03 0.04 -0.04 2.34 2.08 1fbzA1 GLU 33 HG3 -0.10 -0.04 0.01 -0.04 2.34 2.16 1fbzA1 SER 34 H -0.11 0.55 0.31 -0.55 8.46 8.67 1fbzA1 SER 34 HA 0.00 -0.08 0.29 -0.75 4.49 3.95 1fbzA1 SER 34 HB2 -0.03 -0.17 -0.22 -0.04 3.95 3.49 1fbzA1 SER 34 HB3 -0.03 -0.00 -0.28 -0.04 3.93 3.58 1fbzA1 GLU 35 H -0.03 -0.03 0.13 -0.55 8.60 8.11 1fbzA1 GLU 35 HA -0.03 0.26 0.74 -0.75 4.29 4.51 1fbzA1 GLU 35 HB2 -0.04 0.03 0.13 -0.04 2.09 2.16 1fbzA1 GLU 35 HB3 -0.06 -0.15 0.23 -0.04 1.99 1.97 1fbzA1 GLU 35 HG2 -0.04 0.08 -0.24 -0.04 2.34 2.10 1fbzA1 GLU 35 HG3 -0.03 0.08 0.02 -0.04 2.34 2.37 1fbzA1 SER 36 H -0.04 -0.01 0.13 -0.55 8.46 7.99 1fbzA1 SER 36 HA -0.03 0.05 0.38 -0.75 4.49 4.15 1fbzA1 SER 36 HB2 -0.04 -0.07 0.15 -0.04 3.95 3.95 1fbzA1 SER 36 HB3 -0.03 0.01 -0.03 -0.04 3.93 3.84 1fbzA1 THR 37 H -0.03 -0.09 -0.39 -0.55 8.28 7.23 1fbzA1 THR 37 HA -0.02 0.23 0.80 -0.75 4.39 4.64 1fbzA1 THR 37 HB -0.02 -0.02 0.17 -0.04 4.32 4.41 1fbzA1 THR 37 HG23 -0.01 -0.01 -0.11 -0.04 1.22 1.05 1fbzA1 ALA 38 H -0.03 0.22 0.17 -0.55 8.40 8.21 1fbzA1 ALA 38 HA -0.06 0.29 0.79 -0.75 4.34 4.61 1fbzA1 ALA 38 HB3 -0.03 0.03 -0.04 -0.04 1.41 1.32 1fbzA1 GLY 39 H -0.11 0.23 0.13 -0.55 8.43 8.12 1fbzA1 GLY 39 HA2 -0.09 0.03 0.39 -0.51 4.01 3.83 1fbzA1 GLY 39 HA3 -0.06 0.17 0.68 -0.51 4.01 4.29 1fbzA1 SER 40 H -0.12 0.07 -0.52 -0.55 8.46 7.35 1fbzA1 SER 40 HA -0.08 0.23 0.86 -0.75 4.49 4.75 1fbzA1 SER 40 HB2 -0.03 -0.08 -0.07 -0.04 3.95 3.72 1fbzA1 SER 40 HB3 0.02 0.17 0.03 -0.04 3.93 4.11 1fbzA1 PHE 41 H 0.19 0.39 0.21 -0.55 8.34 8.59 1fbzA1 PHE 41 HA 0.11 0.12 1.05 -0.75 4.62 5.14 1fbzA1 PHE 41 HB2 0.04 -0.01 0.03 -0.04 3.15 3.17 1fbzA1 PHE 41 HB3 0.12 0.04 -0.02 -0.04 3.06 3.16 1fbzA1 PHE 41 HD2 0.27 0.05 -0.16 -0.04 7.28 7.41 1fbzA1 PHE 41 HE2 0.41 0.02 -0.04 -0.04 7.38 7.73 1fbzA1 PHE 41 HZ 0.26 0.00 -0.04 -0.04 7.32 7.50 1fbzA1 CYS 42 H 0.32 0.75 0.22 -0.55 8.50 9.24 1fbzA1 CYS 42 HA 0.14 0.15 0.97 -0.75 4.58 5.09 1fbzA1 CYS 42 HB2 0.12 0.09 -0.12 -0.04 2.97 3.03 1fbzA1 CYS 42 HB3 0.13 -0.02 -0.16 -0.04 2.97 2.88 1fbzA1 LEU 43 H 0.15 0.76 0.32 -0.55 8.37 9.05 1fbzA1 LEU 43 HA 0.16 0.26 1.00 -0.75 4.35 5.02 1fbzA1 LEU 43 HB2 0.03 -0.04 0.01 -0.04 1.64 1.61 1fbzA1 LEU 43 HB3 0.09 -0.03 0.22 -0.04 1.64 1.88 1fbzA1 LEU 43 HG 0.09 0.02 -0.25 -0.04 1.64 1.45 1fbzA1 LEU 43 HD13 0.25 0.04 -0.12 -0.04 0.93 1.05 1fbzA1 LEU 43 HD23 -0.26 -0.01 -0.08 -0.04 0.89 0.50 1fbzA1 SER 44 H 0.17 0.71 0.40 -0.55 8.46 9.20 1fbzA1 SER 44 HA 0.02 0.24 1.05 -0.75 4.49 5.05 1fbzA1 SER 44 HB2 0.12 0.02 0.11 -0.04 3.95 4.15 1fbzA1 SER 44 HB3 0.04 -0.00 -0.11 -0.04 3.93 3.82 1fbzA1 VAL 45 H -0.04 0.63 0.32 -0.55 8.24 8.61 1fbzA1 VAL 45 HA 0.10 0.35 1.14 -0.75 4.13 4.97 1fbzA1 VAL 45 HB 0.07 -0.05 -0.30 -0.04 2.12 1.80 1fbzA1 VAL 45 HG13 0.06 -0.01 -0.08 -0.04 0.97 0.90 1fbzA1 VAL 45 HG23 0.03 0.09 -0.28 -0.04 0.95 0.75 1fbzA1 ARG 46 H 0.04 0.71 0.32 -0.55 8.46 8.98 1fbzA1 ARG 46 HA -0.02 0.30 0.81 -0.75 4.34 4.68 1fbzA1 ARG 46 HB2 -0.01 -0.01 0.08 -0.04 1.90 1.91 1fbzA1 ARG 46 HB3 -0.01 0.09 0.18 -0.04 1.80 2.02 1fbzA1 ARG 46 HG2 -0.07 -0.12 -0.15 -0.04 1.67 1.28 1fbzA1 ARG 46 HG3 -0.04 0.04 -0.10 -0.04 1.67 1.52 1fbzA1 ARG 46 HD2 -0.05 0.14 -0.19 -0.04 3.22 3.08 1fbzA1 ARG 46 HD3 -0.14 -0.18 -0.41 -0.04 3.22 2.45 1fbzA1 ASP 47 H 0.01 0.58 0.29 -0.55 8.40 8.74 1fbzA1 ASP 47 HA 0.19 0.00 0.72 -0.75 4.63 4.78 1fbzA1 ASP 47 HB2 0.07 0.08 -0.47 -0.04 2.71 2.36 1fbzA1 ASP 47 HB3 0.06 -0.02 -0.19 -0.04 2.70 2.51 1fbzA1 PHE 48 H 0.45 0.14 0.10 -0.55 8.34 8.48 1fbzA1 PHE 48 HA 0.16 0.08 0.46 -0.75 4.62 4.57 1fbzA1 PHE 48 HB2 0.21 0.00 0.04 -0.04 3.15 3.37 1fbzA1 PHE 48 HB3 0.02 0.02 0.12 -0.04 3.06 3.18 1fbzA1 PHE 48 HD2 0.13 0.01 -0.10 -0.04 7.28 7.27 1fbzA1 PHE 48 HE2 0.03 0.02 -0.06 -0.04 7.38 7.33 1fbzA1 PHE 48 HZ 0.01 0.04 -0.04 -0.04 7.32 7.29 1fbzA1 ASP 49 H -0.48 0.27 -0.06 -0.55 8.40 7.58 1fbzA1 ASP 49 HA -0.22 0.12 0.78 -0.75 4.63 4.56 1fbzA1 ASP 49 HB2 -0.08 0.07 -0.17 -0.04 2.71 2.49 1fbzA1 ASP 49 HB3 -0.14 0.19 0.07 -0.04 2.70 2.78 1fbzA1 GLN 50 H -0.34 0.22 0.02 -0.55 8.47 7.82 1fbzA1 GLN 50 HE21 -0.03 0.05 -0.02 -0.04 6.97 6.92 1fbzA1 GLN 50 HE22 -0.03 0.02 -0.00 -0.04 7.69 7.64 1fbzA1 GLN 50 HA -0.36 0.05 0.29 -0.75 4.36 3.59 1fbzA1 GLN 50 HB2 -0.05 0.04 -0.04 -0.04 2.15 2.06 1fbzA1 GLN 50 HB3 0.00 0.04 0.10 -0.04 2.02 2.12 1fbzA1 GLN 50 HG2 0.03 0.05 0.04 -0.04 2.40 2.48 1fbzA1 GLN 50 HG3 -0.02 -0.00 0.10 -0.04 2.39 2.43 1fbzA1 ASN 51 H -0.13 -0.02 -0.48 -0.55 8.53 7.35 1fbzA1 ASN 51 HD21 -0.03 -0.02 -0.00 -0.04 7.03 6.93 1fbzA1 ASN 51 HD22 -0.02 0.01 -0.03 -0.04 7.74 7.65 1fbzA1 ASN 51 HA -0.05 0.11 0.51 -0.75 4.76 4.57 1fbzA1 ASN 51 HB2 -0.05 -0.02 0.08 -0.04 2.88 2.85 1fbzA1 ASN 51 HB3 -0.06 -0.12 0.16 -0.04 2.79 2.72 1fbzA1 GLN 52 H -0.08 0.07 0.06 -0.55 8.47 7.98 1fbzA1 GLN 52 HE21 -0.03 0.01 -0.00 -0.04 6.97 6.90 1fbzA1 GLN 52 HE22 -0.04 -0.05 -0.00 -0.04 7.69 7.56 1fbzA1 GLN 52 HA -0.04 0.18 0.75 -0.75 4.36 4.49 1fbzA1 GLN 52 HB2 -0.03 0.03 0.14 -0.04 2.15 2.25 1fbzA1 GLN 52 HB3 -0.03 -0.06 0.04 -0.04 2.02 1.92 1fbzA1 GLN 52 HG2 -0.04 0.15 -0.18 -0.04 2.40 2.28 1fbzA1 GLN 52 HG3 -0.03 -0.04 -0.00 -0.04 2.39 2.28 1fbzA1 GLY 53 H -0.17 0.25 -0.58 -0.55 8.43 7.38 1fbzA1 GLY 53 HA2 -0.34 -0.10 0.15 -0.51 4.01 3.21 1fbzA1 GLY 53 HA3 -0.05 -0.00 0.34 -0.51 4.01 3.79 1fbzA1 GLU 54 H 0.02 0.08 0.18 -0.55 8.60 8.33 1fbzA1 GLU 54 HA 0.01 0.12 0.44 -0.75 4.29 4.10 1fbzA1 GLU 54 HB2 -0.01 0.03 0.15 -0.04 2.09 2.22 1fbzA1 GLU 54 HB3 -0.04 0.06 -0.02 -0.04 1.99 1.95 1fbzA1 GLU 54 HG2 0.06 -0.09 0.08 -0.04 2.34 2.35 1fbzA1 GLU 54 HG3 -0.03 0.06 0.00 -0.04 2.34 2.33 1fbzA1 VAL 55 H -0.01 0.50 0.41 -0.55 8.24 8.60 1fbzA1 VAL 55 HA -0.02 0.18 0.77 -0.75 4.13 4.31 1fbzA1 VAL 55 HB -0.02 -0.09 0.14 -0.04 2.12 2.11 1fbzA1 VAL 55 HG13 -0.04 0.06 -0.23 -0.04 0.97 0.72 1fbzA1 VAL 55 HG23 -0.02 0.03 -0.16 -0.04 0.95 0.76 1fbzA1 VAL 56 H -0.03 0.24 0.17 -0.55 8.24 8.07 1fbzA1 VAL 56 HA -0.06 0.28 0.75 -0.75 4.13 4.35 1fbzA1 VAL 56 HB -0.04 -0.07 0.03 -0.04 2.12 2.00 1fbzA1 VAL 56 HG13 -0.21 -0.01 -0.25 -0.04 0.97 0.46 1fbzA1 VAL 56 HG23 -0.03 0.02 -0.20 -0.04 0.95 0.70 1fbzA1 LYS 57 H -0.13 0.62 0.26 -0.55 8.42 8.61 1fbzA1 LYS 57 HA -0.17 0.14 0.88 -0.75 4.32 4.42 1fbzA1 LYS 57 HB2 0.04 0.05 0.03 -0.04 1.87 1.95 1fbzA1 LYS 57 HB3 -0.07 0.01 0.02 -0.04 1.79 1.70 1fbzA1 LYS 57 HG2 -0.04 0.01 0.01 -0.04 1.46 1.40 1fbzA1 LYS 57 HG3 -0.03 -0.02 -0.44 -0.04 1.46 0.93 1fbzA1 LYS 57 HD2 0.06 0.01 -0.12 -0.04 1.69 1.60 1fbzA1 LYS 57 HD3 0.04 -0.01 -0.04 -0.04 1.68 1.63 1fbzA1 LYS 57 HE2 0.00 -0.01 -0.06 -0.04 2.99 2.88 1fbzA1 LYS 57 HE3 0.00 0.00 -0.17 -0.04 2.99 2.79 1fbzA1 HIS 58 H -0.09 0.19 0.17 -0.55 8.41 8.13 1fbzA1 HIS 58 HA 0.07 0.40 1.14 -0.75 4.63 5.49 1fbzA1 HIS 58 HB2 -0.04 -0.02 0.05 -0.04 3.26 3.21 1fbzA1 HIS 58 HB3 0.02 0.01 -0.10 -0.04 3.20 3.08 1fbzA1 HIS 58 HD2 -0.02 0.03 -0.05 -0.04 6.97 6.88 1fbzA1 HIS 58 HE1 0.01 0.02 -0.13 -0.04 7.75 7.61 1fbzA1 TYR 59 H 0.22 0.78 0.34 -0.55 8.29 9.08 1fbzA1 TYR 59 HA 0.02 0.13 0.91 -0.75 4.56 4.86 1fbzA1 TYR 59 HB2 -0.05 0.05 0.18 -0.04 3.06 3.20 1fbzA1 TYR 59 HB3 -0.06 0.03 -0.01 -0.04 2.98 2.89 1fbzA1 TYR 59 HD2 -0.04 0.06 -0.09 -0.04 7.15 7.03 1fbzA1 TYR 59 HE2 -0.02 0.03 -0.04 -0.04 6.85 6.78 1fbzA1 LYS 60 H 0.03 0.19 0.16 -0.55 8.42 8.24 1fbzA1 LYS 60 HA 0.06 0.09 0.66 -0.75 4.32 4.37 1fbzA1 LYS 60 HB2 0.01 -0.02 0.11 -0.04 1.87 1.93 1fbzA1 LYS 60 HB3 0.01 0.04 0.17 -0.04 1.79 1.97 1fbzA1 LYS 60 HG2 0.00 -0.00 -0.05 -0.04 1.46 1.36 1fbzA1 LYS 60 HG3 0.01 0.05 -0.22 -0.04 1.46 1.26 1fbzA1 LYS 60 HD2 0.03 0.06 -0.09 -0.04 1.69 1.65 1fbzA1 LYS 60 HD3 0.00 -0.04 -0.06 -0.04 1.68 1.54 1fbzA1 LYS 60 HE2 -0.01 0.02 -0.09 -0.04 2.99 2.87 1fbzA1 LYS 60 HE3 -0.00 0.02 -0.16 -0.04 2.99 2.81 1fbzA1 ILE 61 H 0.09 0.61 0.31 -0.55 8.25 8.71 1fbzA1 ILE 61 HA 0.02 0.13 0.59 -0.75 4.18 4.16 1fbzA1 ILE 61 HB 0.20 -0.05 0.04 -0.04 1.89 2.04 1fbzA1 ILE 61 HG12 0.01 -0.01 -0.19 -0.04 1.49 1.26 1fbzA1 ILE 61 HG13 0.08 0.04 -0.16 -0.04 1.21 1.14 1fbzA1 ILE 61 HG23 0.13 -0.01 -0.18 -0.04 0.93 0.83 1fbzA1 ILE 61 HD13 -0.03 -0.02 -0.20 -0.04 0.88 0.58 1fbzA1 ARG 62 H -0.22 0.43 0.11 -0.55 8.46 8.23 1fbzA1 ARG 62 HA -0.06 -0.04 0.48 -0.75 4.34 3.97 1fbzA1 ARG 62 HB2 -0.93 0.10 0.04 -0.04 1.90 1.07 1fbzA1 ARG 62 HB3 -0.18 0.03 -0.03 -0.04 1.80 1.58 1fbzA1 ARG 62 HG2 -0.08 -0.09 -0.10 -0.04 1.67 1.35 1fbzA1 ARG 62 HG3 -0.11 0.07 0.02 -0.04 1.67 1.61 1fbzA1 ARG 62 HD2 -0.01 -0.01 -0.00 -0.04 3.22 3.15 1fbzA1 ARG 62 HD3 -0.00 -0.04 -0.02 -0.04 3.22 3.11 1fbzA1 ASN 63 H 0.01 0.06 0.16 -0.55 8.53 8.22 1fbzA1 ASN 63 HD21 0.04 0.40 0.19 -0.04 7.03 7.62 1fbzA1 ASN 63 HD22 0.03 -0.09 -0.04 -0.04 7.74 7.60 1fbzA1 ASN 63 HA 0.06 0.18 0.68 -0.75 4.76 4.92 1fbzA1 ASN 63 HB2 0.03 -0.08 0.10 -0.04 2.88 2.89 1fbzA1 ASN 63 HB3 -0.01 0.14 0.03 -0.04 2.79 2.90 1fbzA1 LEU 64 H -0.03 0.63 -0.17 -0.55 8.37 8.26 1fbzA1 LEU 64 HA 0.21 0.09 0.34 -0.75 4.35 4.24 1fbzA1 LEU 64 HB2 0.13 0.09 -0.41 -0.04 1.64 1.41 1fbzA1 LEU 64 HB3 -0.02 -0.27 -0.15 -0.04 1.64 1.17 1fbzA1 LEU 64 HG 0.01 -0.17 0.01 -0.04 1.64 1.44 1fbzA1 LEU 64 HD13 0.03 0.04 -0.12 -0.04 0.93 0.83 1fbzA1 LEU 64 HD23 -0.00 0.03 -0.09 -0.04 0.89 0.78 1fbzA1 ASP 65 H 0.04 0.14 0.08 -0.55 8.40 8.11 1fbzA1 ASP 65 HA 0.01 0.16 0.39 -0.75 4.63 4.44 1fbzA1 ASP 65 HB2 0.01 0.02 0.14 -0.04 2.71 2.84 1fbzA1 ASP 65 HB3 -0.00 -0.04 0.10 -0.04 2.70 2.72 1fbzA1 ASN 66 H -0.01 0.06 -0.08 -0.55 8.53 7.95 1fbzA1 ASN 66 HD21 -0.02 0.08 -0.21 -0.04 7.03 6.83 1fbzA1 ASN 66 HD22 -0.02 0.05 -0.09 -0.04 7.74 7.63 1fbzA1 ASN 66 HA -0.01 0.15 0.42 -0.75 4.76 4.56 1fbzA1 ASN 66 HB2 -0.01 0.05 0.16 -0.04 2.88 3.03 1fbzA1 ASN 66 HB3 -0.01 0.00 0.09 -0.04 2.79 2.83 1fbzA1 GLY 67 H -0.05 0.27 -1.07 -0.55 8.43 7.03 1fbzA1 GLY 67 HA2 -0.12 0.07 0.27 -0.51 4.01 3.73 1fbzA1 GLY 67 HA3 -0.08 0.15 0.75 -0.51 4.01 4.31 1fbzA1 GLY 68 H -0.10 -0.12 -0.33 -0.55 8.43 7.34 1fbzA1 GLY 68 HA2 -0.21 0.23 0.40 -0.51 4.01 3.92 1fbzA1 GLY 68 HA3 -0.05 0.06 0.30 -0.51 4.01 3.81 1fbzA1 PHE 69 H 0.22 0.80 0.15 -0.55 8.34 8.95 1fbzA1 PHE 69 HA 0.13 0.27 0.75 -0.75 4.62 5.01 1fbzA1 PHE 69 HB2 0.16 -0.09 -0.25 -0.04 3.15 2.93 1fbzA1 PHE 69 HB3 0.11 -0.03 -0.08 -0.04 3.06 3.01 1fbzA1 PHE 69 HD2 0.13 -0.04 -0.32 -0.04 7.28 7.01 1fbzA1 PHE 69 HE2 0.22 -0.04 0.02 -0.04 7.38 7.53 1fbzA1 PHE 69 HZ 0.07 -0.01 0.01 -0.04 7.32 7.35 1fbzA1 TYR 70 H 0.15 0.40 0.03 -0.55 8.29 8.32 1fbzA1 TYR 70 HA 0.36 -0.06 0.40 -0.75 4.56 4.51 1fbzA1 TYR 70 HB2 0.05 0.33 0.08 -0.04 3.06 3.48 1fbzA1 TYR 70 HB3 0.04 0.10 -0.01 -0.04 2.98 3.07 1fbzA1 TYR 70 HD2 0.06 -0.09 -0.85 -0.04 7.15 6.23 1fbzA1 TYR 70 HE2 0.04 0.01 -0.32 -0.04 6.85 6.54 1fbzA1 ILE 71 H 0.37 0.13 0.17 -0.55 8.25 8.37 1fbzA1 ILE 71 HA 0.04 0.29 0.82 -0.75 4.18 4.58 1fbzA1 ILE 71 HB 0.03 0.00 0.12 -0.04 1.89 2.00 1fbzA1 ILE 71 HG12 0.01 0.04 -0.22 -0.04 1.49 1.27 1fbzA1 ILE 71 HG13 -0.01 -0.08 -0.06 -0.04 1.21 1.02 1fbzA1 ILE 71 HG23 0.12 0.01 -0.05 -0.04 0.93 0.97 1fbzA1 ILE 71 HD13 -0.40 0.00 -0.08 -0.04 0.88 0.37 1fbzA1 SER 72 H 0.35 0.07 0.17 -0.55 8.46 8.50 1fbzA1 SER 72 HA 0.23 0.27 0.87 -0.75 4.49 5.11 1fbzA1 SER 72 HB2 0.19 0.10 0.02 -0.04 3.95 4.22 1fbzA1 SER 72 HB3 0.22 -0.02 0.18 -0.04 3.93 4.28 1fbzA1 PRO 73 HA -0.59 0.11 0.19 -0.51 4.44 3.64 1fbzA1 PRO 73 HB2 -0.14 0.03 0.03 -0.04 2.28 2.16 1fbzA1 PRO 73 HB3 -0.19 0.03 0.03 -0.04 2.02 1.85 1fbzA1 PRO 73 HG2 0.01 0.02 -0.02 -0.04 2.03 2.00 1fbzA1 PRO 73 HG3 0.05 0.05 0.03 -0.04 2.03 2.11 1fbzA1 PRO 73 HD2 0.14 0.10 0.22 -0.04 3.68 4.10 1fbzA1 PRO 73 HD3 0.29 0.19 0.07 -0.04 3.65 4.16 1fbzA1 ARG 74 H -0.00 -0.02 -0.86 -0.55 8.46 7.03 1fbzA1 ARG 74 HA -0.08 0.12 0.54 -0.75 4.34 4.17 1fbzA1 ARG 74 HB2 -0.03 0.01 0.02 -0.04 1.90 1.85 1fbzA1 ARG 74 HB3 -0.01 -0.01 0.02 -0.04 1.80 1.75 1fbzA1 ARG 74 HG2 0.05 0.01 0.03 -0.04 1.67 1.71 1fbzA1 ARG 74 HG3 -0.03 -0.16 0.10 -0.04 1.67 1.54 1fbzA1 ARG 74 HD2 0.04 0.05 0.00 -0.04 3.22 3.28 1fbzA1 ARG 74 HD3 -0.02 -0.01 -0.09 -0.04 3.22 3.06 1fbzA1 ILE 75 H -0.09 0.16 0.04 -0.55 8.25 7.80 1fbzA1 ILE 75 HA -0.32 0.16 0.85 -0.75 4.18 4.11 1fbzA1 ILE 75 HB -1.08 -0.04 -0.02 -0.04 1.89 0.71 1fbzA1 ILE 75 HG12 -0.37 0.06 0.04 -0.04 1.49 1.17 1fbzA1 ILE 75 HG13 -0.12 -0.07 0.06 -0.04 1.21 1.04 1fbzA1 ILE 75 HG23 -0.31 0.01 -0.02 -0.04 0.93 0.57 1fbzA1 ILE 75 HD13 0.17 0.05 0.20 -0.04 0.88 1.26 1fbzA1 THR 76 H -0.38 0.19 0.03 -0.55 8.28 7.57 1fbzA1 THR 76 HA -0.14 0.25 1.07 -0.75 4.39 4.81 1fbzA1 THR 76 HB -0.04 -0.01 -0.06 -0.04 4.32 4.18 1fbzA1 THR 76 HG23 -0.36 0.01 -0.35 -0.04 1.22 0.49 1fbzA1 PHE 77 H -0.47 0.20 0.06 -0.55 8.34 7.58 1fbzA1 PHE 77 HA 0.05 0.08 0.31 -0.75 4.62 4.31 1fbzA1 PHE 77 HB2 0.14 0.00 -0.06 -0.04 3.15 3.20 1fbzA1 PHE 77 HB3 0.07 -0.11 0.00 -0.04 3.06 2.99 1fbzA1 PHE 77 HD2 0.07 -0.00 -0.10 -0.04 7.28 7.20 1fbzA1 PHE 77 HE2 -0.06 -0.03 0.02 -0.04 7.38 7.27 1fbzA1 PHE 77 HZ -0.96 0.04 -0.00 -0.04 7.32 6.35 1fbzA1 PRO 78 HA 0.09 0.12 0.57 -0.51 4.44 4.72 1fbzA1 PRO 78 HB2 0.10 0.04 0.02 -0.04 2.28 2.40 1fbzA1 PRO 78 HB3 0.07 0.07 0.13 -0.04 2.02 2.25 1fbzA1 PRO 78 HG2 0.16 -0.11 0.13 -0.04 2.03 2.17 1fbzA1 PRO 78 HG3 0.10 0.09 0.09 -0.04 2.03 2.27 1fbzA1 PRO 78 HD2 0.27 0.04 0.24 -0.04 3.68 4.19 1fbzA1 PRO 78 HD3 0.11 0.22 0.18 -0.04 3.65 4.11 1fbzA1 GLY 79 H 0.28 0.10 -0.02 -0.55 8.43 8.24 1fbzA1 GLY 79 HA2 0.62 0.33 0.66 -0.51 4.01 5.10 1fbzA1 GLY 79 HA3 0.27 0.03 0.30 -0.51 4.01 4.10 1fbzA1 LEU 80 H -0.10 0.30 0.11 -0.55 8.37 8.13 1fbzA1 LEU 80 HA -0.50 0.09 0.36 -0.75 4.35 3.54 1fbzA1 LEU 80 HB2 -0.36 0.03 0.05 -0.04 1.64 1.32 1fbzA1 LEU 80 HB3 -0.72 0.04 0.05 -0.04 1.64 0.96 1fbzA1 LEU 80 HG -1.46 0.04 0.02 -0.04 1.64 0.20 1fbzA1 LEU 80 HD13 -1.15 0.02 -0.03 -0.04 0.93 -0.27 1fbzA1 LEU 80 HD23 -1.00 0.00 -0.07 -0.04 0.89 -0.22 1fbzA1 HIS 81 H 0.11 0.01 -0.49 -0.55 8.41 7.50 1fbzA1 HIS 81 HA -0.07 0.21 0.57 -0.75 4.63 4.59 1fbzA1 HIS 81 HB2 0.06 -0.08 0.08 -0.04 3.26 3.28 1fbzA1 HIS 81 HB3 0.08 0.09 -0.01 -0.04 3.20 3.32 1fbzA1 HIS 81 HD2 0.29 0.11 0.06 -0.04 6.97 7.38 1fbzA1 HIS 81 HE1 0.02 0.01 -0.04 -0.04 7.75 7.70 1fbzA1 GLU 82 H 0.10 0.09 -0.06 -0.55 8.60 8.18 1fbzA1 GLU 82 HA -0.02 0.13 0.43 -0.75 4.29 4.08 1fbzA1 GLU 82 HB2 0.11 0.04 0.12 -0.04 2.09 2.32 1fbzA1 GLU 82 HB3 0.18 -0.04 0.13 -0.04 1.99 2.21 1fbzA1 GLU 82 HG2 0.26 0.04 0.04 -0.04 2.34 2.63 1fbzA1 GLU 82 HG3 0.34 0.00 -0.09 -0.04 2.34 2.55 1fbzA1 LEU 83 H -0.21 0.26 -0.46 -0.55 8.37 7.41 1fbzA1 LEU 83 HA -1.55 0.05 0.40 -0.75 4.35 2.50 1fbzA1 LEU 83 HB2 -0.14 0.06 -0.01 -0.04 1.64 1.51 1fbzA1 LEU 83 HB3 -0.35 0.11 0.01 -0.04 1.64 1.37 1fbzA1 LEU 83 HG 0.07 -0.04 -0.06 -0.04 1.64 1.57 1fbzA1 LEU 83 HD13 0.02 -0.00 -0.18 -0.04 0.93 0.73 1fbzA1 LEU 83 HD23 -0.14 0.01 -0.20 -0.04 0.89 0.53 1fbzA1 VAL 84 H -0.42 0.33 -0.25 -0.55 8.24 7.36 1fbzA1 VAL 84 HA -0.30 0.03 0.29 -0.75 4.13 3.40 1fbzA1 VAL 84 HB -0.58 0.13 0.19 -0.04 2.12 1.82 1fbzA1 VAL 84 HG13 -0.21 0.00 -0.11 -0.04 0.97 0.61 1fbzA1 VAL 84 HG23 -0.92 -0.02 0.00 -0.04 0.95 -0.03 1fbzA1 ARG 85 H -0.20 0.16 -0.53 -0.55 8.46 7.33 1fbzA1 ARG 85 HA -0.08 0.13 0.45 -0.75 4.34 4.08 1fbzA1 ARG 85 HB2 -0.02 0.05 0.07 -0.04 1.90 1.95 1fbzA1 ARG 85 HB3 -0.06 -0.01 0.21 -0.04 1.80 1.90 1fbzA1 ARG 85 HG2 -0.04 -0.00 -0.18 -0.04 1.67 1.41 1fbzA1 ARG 85 HG3 -0.02 0.03 0.02 -0.04 1.67 1.66 1fbzA1 ARG 85 HD2 0.02 -0.01 -0.02 -0.04 3.22 3.17 1fbzA1 ARG 85 HD3 0.02 -0.04 0.01 -0.04 3.22 3.17 1fbzA1 HIS 86 H -0.18 0.60 0.04 -0.55 8.41 8.33 1fbzA1 HIS 86 HA -0.16 -0.00 0.34 -0.75 4.63 4.06 1fbzA1 HIS 86 HB2 -0.10 -0.03 0.15 -0.04 3.26 3.24 1fbzA1 HIS 86 HB3 -0.74 0.09 0.16 -0.04 3.20 2.67 1fbzA1 HIS 86 HD2 -1.48 0.08 -0.32 -0.04 6.97 5.20 1fbzA1 HIS 86 HE1 -0.04 -0.02 -0.02 -0.04 7.75 7.62 1fbzA1 TYR 87 H -0.11 0.42 -0.34 -0.55 8.29 7.70 1fbzA1 TYR 87 HA -0.12 0.44 0.82 -0.75 4.56 4.95 1fbzA1 TYR 87 HB2 -0.26 0.06 0.02 -0.04 3.06 2.84 1fbzA1 TYR 87 HB3 -0.22 -0.06 0.10 -0.04 2.98 2.76 1fbzA1 TYR 87 HD2 -0.17 0.26 0.06 -0.04 7.15 7.26 1fbzA1 TYR 87 HE2 0.09 -0.02 0.01 -0.04 6.85 6.89 1fbzA1 THR 88 H -0.14 0.36 -0.34 -0.55 8.28 7.61 1fbzA1 THR 88 HA -0.18 0.04 0.65 -0.75 4.39 4.15 1fbzA1 THR 88 HB -0.11 0.01 0.25 -0.04 4.32 4.44 1fbzA1 THR 88 HG23 -0.06 0.02 0.01 -0.04 1.22 1.15 1fbzA1 ASN 89 H -0.15 0.37 -0.08 -0.55 8.53 8.11 1fbzA1 ASN 89 HD21 -0.06 0.03 0.06 -0.04 7.03 7.02 1fbzA1 ASN 89 HD22 -0.06 -0.06 0.02 -0.04 7.74 7.61 1fbzA1 ASN 89 HA -0.09 0.06 0.48 -0.75 4.76 4.45 1fbzA1 ASN 89 HB2 -0.11 -0.01 0.06 -0.04 2.88 2.78 1fbzA1 ASN 89 HB3 -0.22 0.12 0.09 -0.04 2.79 2.74 1fbzA1 ALA 90 H -0.18 0.27 -0.40 -0.55 8.40 7.54 1fbzA1 ALA 90 HA -0.08 0.03 0.35 -0.75 4.34 3.89 1fbzA1 ALA 90 HB3 -0.14 0.02 -0.06 -0.04 1.41 1.19 1fbzA1 SER 91 H -0.04 0.13 0.04 -0.55 8.46 8.05 1fbzA1 SER 91 HA 0.03 0.25 0.26 -0.75 4.49 4.28 1fbzA1 SER 91 HB2 0.00 0.11 -0.19 -0.04 3.95 3.83 1fbzA1 SER 91 HB3 -0.01 -0.04 -0.22 -0.04 3.93 3.62 1fbzA1 ASP 92 H 0.00 0.06 -0.18 -0.55 8.40 7.73 1fbzA1 ASP 92 HA 0.04 0.01 0.23 -0.75 4.63 4.16 1fbzA1 ASP 92 HB2 -0.06 0.06 -0.17 -0.04 2.71 2.50 1fbzA1 ASP 92 HB3 0.10 0.18 -0.08 -0.04 2.70 2.86 1fbzA1 GLY 93 H 0.06 0.05 -0.32 -0.55 8.43 7.68 1fbzA1 GLY 93 HA2 0.07 -0.01 0.25 -0.51 4.01 3.81 1fbzA1 GLY 93 HA3 0.11 0.19 0.84 -0.51 4.01 4.64 1fbzA1 LEU 94 H 0.06 0.23 -0.44 -0.55 8.37 7.68 1fbzA1 LEU 94 HA -0.21 0.08 0.55 -0.75 4.35 4.02 1fbzA1 LEU 94 HB2 -0.05 0.37 0.21 -0.04 1.64 2.13 1fbzA1 LEU 94 HB3 -0.17 -0.03 0.07 -0.04 1.64 1.46 1fbzA1 LEU 94 HG -1.13 -0.11 0.07 -0.04 1.64 0.43 1fbzA1 LEU 94 HD13 -0.67 0.01 -0.05 -0.04 0.93 0.19 1fbzA1 LEU 94 HD23 -0.42 0.04 0.03 -0.04 0.89 0.50 1fbzA1 CYS 95 H -0.01 0.15 0.12 -0.55 8.50 8.21 1fbzA1 CYS 95 HA 0.07 0.10 0.40 -0.75 4.58 4.40 1fbzA1 CYS 95 HB2 0.09 0.01 0.04 -0.04 2.97 3.07 1fbzA1 CYS 95 HB3 0.17 0.01 0.08 -0.04 2.97 3.18 1fbzA1 THR 96 H -0.05 0.13 -0.27 -0.55 8.28 7.54 1fbzA1 THR 96 HA 0.00 0.09 0.48 -0.75 4.39 4.20 1fbzA1 THR 96 HB 0.05 0.09 -0.26 -0.04 4.32 4.16 1fbzA1 THR 96 HG23 0.01 0.02 -0.26 -0.04 1.22 0.96 1fbzA1 ARG 97 H -0.02 0.10 0.10 -0.55 8.46 8.08 1fbzA1 ARG 97 HA -0.07 0.21 0.47 -0.75 4.34 4.20 1fbzA1 ARG 97 HB2 -0.04 -0.14 0.03 -0.04 1.90 1.71 1fbzA1 ARG 97 HB3 -0.05 0.01 -0.03 -0.04 1.80 1.69 1fbzA1 ARG 97 HG2 -0.09 0.19 -0.21 -0.04 1.67 1.52 1fbzA1 ARG 97 HG3 -0.07 -0.27 -0.39 -0.04 1.67 0.90 1fbzA1 ARG 97 HD2 -0.07 0.20 -0.32 -0.04 3.22 2.99 1fbzA1 ARG 97 HD3 -0.05 -0.16 -0.13 -0.04 3.22 2.84 1fbzA1 LEU 98 H -0.17 0.68 0.16 -0.55 8.37 8.49 1fbzA1 LEU 98 HA -0.34 0.15 0.54 -0.75 4.35 3.93 1fbzA1 LEU 98 HB2 -0.49 0.01 -0.06 -0.04 1.64 1.07 1fbzA1 LEU 98 HB3 -1.47 -0.02 -0.06 -0.04 1.64 0.05 1fbzA1 LEU 98 HG -0.28 0.12 -0.09 -0.04 1.64 1.35 1fbzA1 LEU 98 HD13 -0.53 -0.03 -0.11 -0.04 0.93 0.22 1fbzA1 LEU 98 HD23 -0.40 -0.02 -0.20 -0.04 0.89 0.23 1fbzA1 SER 99 H -0.07 0.29 0.19 -0.55 8.46 8.32 1fbzA1 SER 99 HA -0.03 0.04 0.30 -0.75 4.49 4.04 1fbzA1 SER 99 HB2 0.02 -0.06 0.02 -0.04 3.95 3.89 1fbzA1 SER 99 HB3 0.01 -0.00 0.11 -0.04 3.93 4.01 1fbzA1 ARG 100 H 0.12 0.18 -0.09 -0.55 8.46 8.12 1fbzA1 ARG 100 HA 0.20 0.21 0.85 -0.75 4.34 4.84 1fbzA1 ARG 100 HB2 0.09 -0.05 -0.20 -0.04 1.90 1.69 1fbzA1 ARG 100 HB3 0.11 -0.05 -0.02 -0.04 1.80 1.80 1fbzA1 ARG 100 HG2 0.13 0.18 0.06 -0.04 1.67 1.99 1fbzA1 ARG 100 HG3 0.10 -0.05 0.04 -0.04 1.67 1.71 1fbzA1 ARG 100 HD2 0.07 -0.03 -0.01 -0.04 3.22 3.20 1fbzA1 ARG 100 HD3 0.06 -0.09 -0.04 -0.04 3.22 3.12 1fbzA1 PRO 101 HA -0.09 0.08 0.62 -0.51 4.44 4.54 1fbzA1 PRO 101 HB2 0.13 0.08 -0.07 -0.04 2.28 2.38 1fbzA1 PRO 101 HB3 0.09 -0.05 -0.18 -0.04 2.02 1.84 1fbzA1 PRO 101 HG2 0.32 0.01 0.02 -0.04 2.03 2.33 1fbzA1 PRO 101 HG3 0.46 0.01 -0.02 -0.04 2.03 2.43 1fbzA1 PRO 101 HD2 0.19 0.09 0.18 -0.04 3.68 4.10 1fbzA1 PRO 101 HD3 0.31 0.20 0.17 -0.04 3.65 4.29 1fbzA1 CYS 102 H -0.04 0.50 0.40 -0.55 8.50 8.81 1fbzA1 CYS 102 HA 0.01 -0.01 0.39 -0.75 4.58 4.21 1fbzA1 CYS 102 HB2 -0.11 0.00 0.02 -0.04 2.97 2.84 1fbzA1 CYS 102 HB3 -0.17 -0.04 0.09 -0.04 2.97 2.81 1fbzA1 GLN 103 H -0.02 0.21 0.16 -0.55 8.47 8.29 1fbzA1 GLN 103 HE21 0.08 0.38 -0.09 -0.04 6.97 7.30 1fbzA1 GLN 103 HE22 0.07 -0.12 -0.04 -0.04 7.69 7.56 1fbzA1 GLN 103 HA 0.09 0.13 0.89 -0.75 4.36 4.71 1fbzA1 GLN 103 HB2 0.02 0.10 0.00 -0.04 2.15 2.24 1fbzA1 GLN 103 HB3 0.04 -0.14 0.07 -0.04 2.02 1.94 1fbzA1 GLN 103 HG2 0.05 0.14 -0.16 -0.04 2.40 2.39 1fbzA1 GLN 103 HG3 0.04 0.06 0.03 -0.04 2.39 2.48 1fbzA1 THR 104 H 0.06 0.08 0.05 -0.55 8.28 7.92 1fbzA1 THR 104 HA 0.00 0.28 0.45 -0.75 4.39 4.36 1fbzA1 THR 104 HB 0.08 -0.04 -0.01 -0.04 4.32 4.30 1fbzA1 THR 104 HG23 0.00 0.01 0.03 -0.04 1.22 1.22