============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. TRP 9 1.040 13.345 48.651 -12.007 -99.200 -91.000 TRP6 9 1.020 12.276 49.604 -10.125 -99.200 -91.000 PHE 12 1.000 9.947 56.162 -17.017 -99.200 -91.000 PHE 24 1.000 9.044 48.587 -4.863 -99.200 -91.000 TRP 25 1.040 1.158 52.313 -5.307 -99.200 -91.000 TRP6 25 1.020 -1.174 52.421 -5.705 -99.200 -91.000 TRP 28 1.040 -3.315 44.571 -1.834 -99.200 -91.000 TRP6 28 1.020 -1.607 44.246 -0.230 -99.200 -91.000 TYR 46 0.840 14.461 67.099 -1.064 -99.200 -91.000 TYR 53 0.840 10.646 57.302 -11.644 -99.200 -91.000 TYR 67 0.840 15.419 45.754 -7.559 -99.200 -91.000 PHE 77 1.000 15.470 56.706 -0.077 -99.200 -91.000 PHE 78 1.000 16.596 50.762 -6.933 -99.200 -91.000 TYR 103 0.840 20.940 57.299 -0.509 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fb6A1 VAL 9 HA -0.07 -0.04 0.19 -0.75 4.13 3.46 1fb6A1 VAL 9 HB -0.09 -0.08 -0.09 -0.04 2.12 1.82 1fb6A1 VAL 9 HG13 -0.06 0.07 -0.37 -0.04 0.97 0.56 1fb6A1 VAL 9 HG23 -0.09 -0.01 -0.11 -0.04 0.95 0.70 1fb6A1 GLN 10 H -0.04 0.16 0.14 -0.55 8.47 8.18 1fb6A1 GLN 10 HA 0.07 0.01 0.48 -0.75 4.36 4.16 1fb6A1 GLN 10 HB2 0.01 0.01 0.19 -0.04 2.15 2.32 1fb6A1 GLN 10 HB3 0.29 0.01 0.03 -0.04 2.02 2.31 1fb6A1 GLN 10 HG2 0.05 -0.02 0.08 -0.04 2.40 2.46 1fb6A1 GLN 10 HG3 0.01 -0.01 0.04 -0.04 2.39 2.39 1fb6A1 GLN 10 HE21 0.43 -0.05 0.08 -0.04 6.97 7.39 1fb6A1 GLN 10 HE22 0.53 -0.07 0.02 -0.04 7.69 8.12 1fb6A1 ASP 11 H 0.13 0.08 0.24 -0.55 8.40 8.30 1fb6A1 ASP 11 HA 0.17 0.19 0.78 -0.75 4.63 5.02 1fb6A1 ASP 11 HB2 0.12 -0.05 0.11 -0.04 2.71 2.85 1fb6A1 ASP 11 HB3 0.14 -0.03 0.10 -0.04 2.70 2.87 1fb6A1 VAL 12 H 0.14 0.55 0.33 -0.55 8.24 8.71 1fb6A1 VAL 12 HA 0.04 0.13 0.79 -0.75 4.13 4.33 1fb6A1 VAL 12 HB -0.12 0.10 -0.22 -0.04 2.12 1.85 1fb6A1 VAL 12 HG13 0.17 0.01 -0.26 -0.04 0.97 0.85 1fb6A1 VAL 12 HG23 -0.10 0.01 -0.18 -0.04 0.95 0.64 1fb6A1 ASN 13 H -0.04 0.08 0.11 -0.55 8.53 8.13 1fb6A1 ASN 13 HA 0.01 0.26 0.79 -0.75 4.76 5.07 1fb6A1 ASN 13 HB2 -0.02 -0.08 0.21 -0.04 2.88 2.95 1fb6A1 ASN 13 HB3 0.00 0.14 -0.08 -0.04 2.79 2.82 1fb6A1 ASN 13 HD21 -0.03 0.07 -0.04 -0.04 7.03 6.99 1fb6A1 ASN 13 HD22 -0.00 0.08 -0.07 -0.04 7.74 7.71 1fb6A1 ASP 14 H -0.03 0.24 0.19 -0.55 8.40 8.25 1fb6A1 ASP 14 HA -0.03 0.09 0.40 -0.75 4.63 4.33 1fb6A1 ASP 14 HB2 -0.03 0.06 0.10 -0.04 2.71 2.79 1fb6A1 ASP 14 HB3 -0.05 0.08 0.08 -0.04 2.70 2.77 1fb6A1 SER 15 H -0.04 0.05 -0.21 -0.55 8.46 7.72 1fb6A1 SER 15 HA -0.03 0.22 0.64 -0.75 4.49 4.56 1fb6A1 SER 15 HB2 -0.06 -0.03 0.04 -0.04 3.95 3.86 1fb6A1 SER 15 HB3 -0.06 0.08 0.05 -0.04 3.93 3.95 1fb6A1 SER 16 H -0.12 0.09 -0.20 -0.55 8.46 7.68 1fb6A1 SER 16 HA -0.37 0.27 0.95 -0.75 4.49 4.58 1fb6A1 SER 16 HB2 -1.79 0.05 0.14 -0.04 3.95 2.30 1fb6A1 SER 16 HB3 -0.61 0.07 -0.01 -0.04 3.93 3.35 1fb6A1 TRP 17 H 0.09 0.30 -0.15 -0.55 7.97 7.67 1fb6A1 TRP 17 HA -0.22 0.03 0.30 -0.75 4.62 3.97 1fb6A1 TRP 17 HB2 -0.10 0.10 0.02 -0.04 3.23 3.21 1fb6A1 TRP 17 HB3 -0.08 0.03 0.07 -0.04 3.23 3.21 1fb6A1 TRP 17 HD1 0.00 0.03 -0.20 -0.04 7.22 7.01 1fb6A1 TRP 17 HE1 0.16 0.08 -0.13 -0.04 10.20 10.27 1fb6A1 TRP 17 HE3 -0.15 -0.04 -0.20 -0.04 7.59 7.16 1fb6A1 TRP 17 HZ2 -0.73 0.06 -0.16 -0.04 7.44 6.57 1fb6A1 TRP 17 HZ3 -0.23 -0.01 -0.21 -0.04 7.13 6.64 1fb6A1 TRP 17 HH2 0.01 0.02 -0.17 -0.04 7.19 7.01 1fb6A1 LYS 18 H 0.11 0.19 -0.14 -0.55 8.42 8.02 1fb6A1 LYS 18 HA -0.03 0.05 0.34 -0.75 4.32 3.92 1fb6A1 LYS 18 HB2 0.00 -0.02 0.02 -0.04 1.87 1.84 1fb6A1 LYS 18 HB3 0.01 0.08 -0.06 -0.04 1.79 1.78 1fb6A1 LYS 18 HG2 0.12 0.04 0.01 -0.04 1.46 1.60 1fb6A1 LYS 18 HG3 0.14 -0.05 0.04 -0.04 1.46 1.55 1fb6A1 LYS 18 HD2 0.03 0.01 -0.00 -0.04 1.69 1.68 1fb6A1 LYS 18 HD3 0.04 0.04 -0.02 -0.04 1.68 1.69 1fb6A1 LYS 18 HE2 0.06 0.02 -0.01 -0.04 2.99 3.03 1fb6A1 LYS 18 HE3 0.05 -0.01 0.01 -0.04 2.99 2.99 1fb6A1 GLU 19 H -0.10 0.05 -0.35 -0.55 8.60 7.66 1fb6A1 GLU 19 HA -0.01 0.10 0.37 -0.75 4.29 4.00 1fb6A1 GLU 19 HB2 -0.05 -0.02 0.05 -0.04 2.09 2.03 1fb6A1 GLU 19 HB3 -0.16 0.00 0.12 -0.04 1.99 1.91 1fb6A1 GLU 19 HG2 0.26 0.05 -0.24 -0.04 2.34 2.37 1fb6A1 GLU 19 HG3 0.06 0.02 -0.03 -0.04 2.34 2.35 1fb6A1 PHE 20 H -0.13 0.59 0.03 -0.55 8.34 8.28 1fb6A1 PHE 20 HA -0.16 0.07 0.35 -0.75 4.62 4.13 1fb6A1 PHE 20 HB2 -0.57 0.01 0.03 -0.04 3.15 2.57 1fb6A1 PHE 20 HB3 -1.19 0.00 -0.10 -0.04 3.06 1.72 1fb6A1 PHE 20 HD2 -0.27 -0.03 -0.13 -0.04 7.28 6.81 1fb6A1 PHE 20 HE2 -0.02 0.04 0.00 -0.04 7.38 7.35 1fb6A1 PHE 20 HZ -0.01 -0.01 0.00 -0.04 7.32 7.26 1fb6A1 VAL 21 H -0.50 0.52 -0.10 -0.55 8.24 7.60 1fb6A1 VAL 21 HA -0.34 0.22 0.81 -0.75 4.13 4.06 1fb6A1 VAL 21 HB -1.80 0.05 0.05 -0.04 2.12 0.37 1fb6A1 VAL 21 HG13 -1.35 -0.01 -0.27 -0.04 0.97 -0.70 1fb6A1 VAL 21 HG23 -1.41 -0.03 -0.17 -0.04 0.95 -0.69 1fb6A1 LEU 22 H -0.47 0.26 0.07 -0.55 8.37 7.67 1fb6A1 LEU 22 HA -0.15 0.00 0.43 -0.75 4.35 3.87 1fb6A1 LEU 22 HB2 -0.07 0.11 0.15 -0.04 1.64 1.79 1fb6A1 LEU 22 HB3 -0.00 0.02 0.09 -0.04 1.64 1.71 1fb6A1 LEU 22 HG -0.27 -0.07 -0.08 -0.04 1.64 1.18 1fb6A1 LEU 22 HD13 0.21 -0.01 -0.02 -0.04 0.93 1.08 1fb6A1 LEU 22 HD23 0.02 0.03 -0.13 -0.04 0.89 0.77 1fb6A1 GLU 23 H -0.10 0.27 -0.30 -0.55 8.60 7.93 1fb6A1 GLU 23 HA -0.01 0.18 0.82 -0.75 4.29 4.52 1fb6A1 GLU 23 HB2 -0.01 0.14 0.07 -0.04 2.09 2.25 1fb6A1 GLU 23 HB3 -0.00 -0.07 0.12 -0.04 1.99 2.00 1fb6A1 GLU 23 HG2 -0.01 0.00 -0.19 -0.04 2.34 2.10 1fb6A1 GLU 23 HG3 -0.03 0.32 -0.10 -0.04 2.34 2.48 1fb6A1 SER 24 H -0.06 0.20 -0.49 -0.55 8.46 7.56 1fb6A1 SER 24 HA -0.01 -0.02 0.41 -0.75 4.49 4.12 1fb6A1 SER 24 HB2 -0.00 0.23 0.13 -0.04 3.95 4.26 1fb6A1 SER 24 HB3 -0.03 0.06 0.07 -0.04 3.93 3.99 1fb6A1 GLU 25 H -0.00 0.07 0.19 -0.55 8.60 8.31 1fb6A1 GLU 25 HA 0.01 0.13 0.62 -0.75 4.29 4.30 1fb6A1 GLU 25 HB2 -0.00 -0.04 0.09 -0.04 2.09 2.11 1fb6A1 GLU 25 HB3 0.01 0.01 0.10 -0.04 1.99 2.06 1fb6A1 GLU 25 HG2 0.00 0.04 0.04 -0.04 2.34 2.38 1fb6A1 GLU 25 HG3 0.00 -0.05 0.04 -0.04 2.34 2.29 1fb6A1 VAL 26 H 0.00 -0.00 -0.10 -0.55 8.24 7.59 1fb6A1 VAL 26 HA 0.02 0.26 0.93 -0.75 4.13 4.59 1fb6A1 VAL 26 HB 0.02 0.32 0.02 -0.04 2.12 2.44 1fb6A1 VAL 26 HG13 0.01 -0.03 -0.19 -0.04 0.97 0.72 1fb6A1 VAL 26 HG23 -0.02 -0.05 -0.21 -0.04 0.95 0.63 1fb6A1 PRO 27 HA 0.03 0.11 0.62 -0.51 4.44 4.68 1fb6A1 PRO 27 HB2 0.09 -0.06 0.05 -0.04 2.28 2.31 1fb6A1 PRO 27 HB3 0.07 0.01 0.13 -0.04 2.02 2.19 1fb6A1 PRO 27 HG2 0.10 0.10 -0.03 -0.04 2.03 2.16 1fb6A1 PRO 27 HG3 0.07 0.05 0.15 -0.04 2.03 2.26 1fb6A1 PRO 27 HD2 0.04 0.35 0.36 -0.04 3.68 4.39 1fb6A1 PRO 27 HD3 0.04 0.13 0.30 -0.04 3.65 4.08 1fb6A1 VAL 28 H 0.06 0.66 0.43 -0.55 8.24 8.84 1fb6A1 VAL 28 HA -0.02 0.31 1.19 -0.75 4.13 4.86 1fb6A1 VAL 28 HB 0.06 -0.15 0.10 -0.04 2.12 2.09 1fb6A1 VAL 28 HG13 0.03 -0.03 -0.24 -0.04 0.97 0.68 1fb6A1 VAL 28 HG23 -0.00 0.05 -0.02 -0.04 0.95 0.94 1fb6A1 MET 29 H -0.08 0.70 0.39 -0.55 8.47 8.94 1fb6A1 MET 29 HA -0.39 0.26 1.07 -0.75 4.52 4.71 1fb6A1 MET 29 HB2 -0.16 0.02 -0.04 -0.04 2.15 1.93 1fb6A1 MET 29 HB3 -0.15 -0.04 0.13 -0.04 2.03 1.92 1fb6A1 MET 29 HG2 -0.33 -0.03 -0.20 -0.04 2.63 2.04 1fb6A1 MET 29 HG3 -1.14 0.02 -0.06 -0.04 2.56 1.34 1fb6A1 MET 29 HE3 0.23 -0.00 -0.11 -0.04 2.10 2.17 1fb6A1 VAL 30 H -0.05 0.81 0.33 -0.55 8.24 8.79 1fb6A1 VAL 30 HA 0.05 0.28 1.15 -0.75 4.13 4.86 1fb6A1 VAL 30 HB 0.41 -0.07 0.05 -0.04 2.12 2.46 1fb6A1 VAL 30 HG13 0.00 -0.02 -0.31 -0.04 0.97 0.59 1fb6A1 VAL 30 HG23 0.05 0.01 -0.29 -0.04 0.95 0.68 1fb6A1 ASP 31 H 0.03 0.70 0.38 -0.55 8.40 8.96 1fb6A1 ASP 31 HA 0.15 0.22 1.04 -0.75 4.63 5.29 1fb6A1 ASP 31 HB2 0.00 0.02 0.01 -0.04 2.71 2.70 1fb6A1 ASP 31 HB3 0.01 0.02 0.20 -0.04 2.70 2.89 1fb6A1 PHE 32 H 0.45 0.83 0.44 -0.55 8.34 9.50 1fb6A1 PHE 32 HA 0.16 0.18 0.90 -0.75 4.62 5.11 1fb6A1 PHE 32 HB2 0.07 0.00 0.29 -0.04 3.15 3.47 1fb6A1 PHE 32 HB3 0.03 -0.04 0.05 -0.04 3.06 3.06 1fb6A1 PHE 32 HD2 0.05 0.07 -0.07 -0.04 7.28 7.29 1fb6A1 PHE 32 HE2 0.07 -0.03 -0.17 -0.04 7.38 7.21 1fb6A1 PHE 32 HZ -0.01 0.02 -0.17 -0.04 7.32 7.11 1fb6A1 TRP 33 H 0.07 0.62 0.40 -0.55 7.97 8.51 1fb6A1 TRP 33 HA -0.11 0.11 0.80 -0.75 4.62 4.67 1fb6A1 TRP 33 HB2 -0.12 -0.04 0.08 -0.04 3.23 3.11 1fb6A1 TRP 33 HB3 -0.05 0.08 -0.24 -0.04 3.23 2.97 1fb6A1 TRP 33 HD1 -0.06 0.15 -0.15 -0.04 7.22 7.12 1fb6A1 TRP 33 HE1 -0.04 -0.01 -0.36 -0.04 10.20 9.75 1fb6A1 TRP 33 HE3 -0.13 0.06 -0.26 -0.04 7.59 7.22 1fb6A1 TRP 33 HZ2 -0.02 0.02 -0.07 -0.04 7.44 7.33 1fb6A1 TRP 33 HZ3 -0.07 0.04 -0.15 -0.04 7.13 6.92 1fb6A1 TRP 33 HH2 -0.03 0.04 -0.05 -0.04 7.19 7.11 1fb6A1 ALA 34 H -0.13 0.37 0.19 -0.55 8.40 8.28 1fb6A1 ALA 34 HA -1.10 0.07 0.58 -0.75 4.34 3.13 1fb6A1 ALA 34 HB3 -1.04 0.03 -0.00 -0.04 1.41 0.36 1fb6A1 PRO 35 HA 0.15 0.13 0.40 -0.51 4.44 4.61 1fb6A1 PRO 35 HB2 0.06 0.02 0.05 -0.04 2.28 2.38 1fb6A1 PRO 35 HB3 0.09 0.09 0.08 -0.04 2.02 2.25 1fb6A1 PRO 35 HG2 -0.07 0.08 0.08 -0.04 2.03 2.07 1fb6A1 PRO 35 HG3 -0.03 0.08 0.07 -0.04 2.03 2.12 1fb6A1 PRO 35 HD2 -0.30 0.10 0.21 -0.04 3.68 3.65 1fb6A1 PRO 35 HD3 -0.90 0.07 0.21 -0.04 3.65 2.99 1fb6A1 TRP 36 H -0.52 0.02 -0.30 -0.55 7.97 6.62 1fb6A1 TRP 36 HA 0.04 0.19 0.58 -0.75 4.62 4.68 1fb6A1 TRP 36 HB2 0.01 0.03 0.08 -0.04 3.23 3.31 1fb6A1 TRP 36 HB3 0.00 0.02 0.04 -0.04 3.23 3.25 1fb6A1 TRP 36 HD1 -0.05 0.01 -0.00 -0.04 7.22 7.14 1fb6A1 TRP 36 HE1 -0.07 -0.00 -0.04 -0.04 10.20 10.04 1fb6A1 TRP 36 HE3 0.02 -0.00 -0.39 -0.04 7.59 7.18 1fb6A1 TRP 36 HZ2 -0.03 0.02 -0.11 -0.04 7.44 7.28 1fb6A1 TRP 36 HZ3 0.02 0.02 -0.05 -0.04 7.13 7.07 1fb6A1 TRP 36 HH2 0.00 0.04 -0.08 -0.04 7.19 7.11 1fb6A1 CYS 37 H -0.58 0.41 -0.28 -0.55 8.50 7.50 1fb6A1 CYS 37 HA 0.05 0.10 0.67 -0.75 4.58 4.64 1fb6A1 CYS 37 HB2 -0.98 -0.00 0.01 -0.04 2.97 1.96 1fb6A1 CYS 37 HB3 -0.42 0.09 0.23 -0.04 2.97 2.83 1fb6A1 GLY 38 H 0.11 0.22 0.23 -0.55 8.43 8.45 1fb6A1 GLY 38 HA2 0.05 0.11 0.40 -0.51 4.01 4.07 1fb6A1 GLY 38 HA3 0.07 0.08 0.36 -0.51 4.01 4.01 1fb6A1 PRO 39 HA 0.03 0.09 0.48 -0.51 4.44 4.53 1fb6A1 PRO 39 HB2 0.04 0.05 0.06 -0.04 2.28 2.39 1fb6A1 PRO 39 HB3 0.04 0.02 0.11 -0.04 2.02 2.15 1fb6A1 PRO 39 HG2 0.06 0.10 0.11 -0.04 2.03 2.26 1fb6A1 PRO 39 HG3 0.05 0.07 0.09 -0.04 2.03 2.19 1fb6A1 PRO 39 HD2 0.06 0.09 0.14 -0.04 3.68 3.94 1fb6A1 PRO 39 HD3 0.07 0.11 0.23 -0.04 3.65 4.01 1fb6A1 CYS 40 H 0.01 0.13 -0.58 -0.55 8.50 7.52 1fb6A1 CYS 40 HA 0.03 0.04 0.33 -0.75 4.58 4.23 1fb6A1 CYS 40 HB2 0.04 0.34 0.07 -0.04 2.97 3.37 1fb6A1 CYS 40 HB3 0.12 -0.03 0.03 -0.04 2.97 3.05 1fb6A1 LYS 41 H 0.02 0.47 -0.26 -0.55 8.42 8.10 1fb6A1 LYS 41 HA -0.04 0.02 0.45 -0.75 4.32 4.00 1fb6A1 LYS 41 HB2 0.01 0.15 0.13 -0.04 1.87 2.12 1fb6A1 LYS 41 HB3 -0.01 -0.03 0.05 -0.04 1.79 1.77 1fb6A1 LYS 41 HG2 0.01 -0.05 0.04 -0.04 1.46 1.42 1fb6A1 LYS 41 HG3 0.03 0.12 0.10 -0.04 1.46 1.68 1fb6A1 LYS 41 HD2 0.03 0.01 0.06 -0.04 1.69 1.75 1fb6A1 LYS 41 HD3 0.02 -0.04 0.02 -0.04 1.68 1.65 1fb6A1 LYS 41 HE2 0.05 -0.03 -0.00 -0.04 2.99 2.97 1fb6A1 LYS 41 HE3 0.05 -0.04 0.01 -0.04 2.99 2.97 1fb6A1 LEU 42 H 0.01 0.34 -0.27 -0.55 8.37 7.89 1fb6A1 LEU 42 HA -0.00 0.07 0.48 -0.75 4.35 4.14 1fb6A1 LEU 42 HB2 0.01 0.07 0.19 -0.04 1.64 1.88 1fb6A1 LEU 42 HB3 0.01 -0.00 -0.03 -0.04 1.64 1.58 1fb6A1 LEU 42 HG 0.01 -0.01 0.07 -0.04 1.64 1.66 1fb6A1 LEU 42 HD13 0.01 0.01 -0.01 -0.04 0.93 0.89 1fb6A1 LEU 42 HD23 0.02 -0.01 0.03 -0.04 0.89 0.89 1fb6A1 ILE 43 H -0.01 0.29 -0.24 -0.55 8.25 7.74 1fb6A1 ILE 43 HA -0.00 0.17 0.85 -0.75 4.18 4.44 1fb6A1 ILE 43 HB 0.01 -0.03 0.04 -0.04 1.89 1.86 1fb6A1 ILE 43 HG12 0.01 0.02 0.11 -0.04 1.49 1.59 1fb6A1 ILE 43 HG13 -0.01 0.08 -0.12 -0.04 1.21 1.12 1fb6A1 ILE 43 HG23 0.02 0.05 -0.05 -0.04 0.93 0.91 1fb6A1 ILE 43 HD13 0.04 -0.01 -0.05 -0.04 0.88 0.82 1fb6A1 ALA 44 H -0.05 0.31 -0.16 -0.55 8.40 7.95 1fb6A1 ALA 44 HA -0.12 -0.01 0.35 -0.75 4.34 3.80 1fb6A1 ALA 44 HB3 -0.15 0.06 0.09 -0.04 1.41 1.36 1fb6A1 PRO 45 HA -0.05 0.06 0.44 -0.51 4.44 4.38 1fb6A1 PRO 45 HB2 -0.02 0.03 -0.01 -0.04 2.28 2.24 1fb6A1 PRO 45 HB3 -0.03 0.02 0.05 -0.04 2.02 2.02 1fb6A1 PRO 45 HG2 -0.02 0.07 0.04 -0.04 2.03 2.07 1fb6A1 PRO 45 HG3 -0.04 0.02 0.03 -0.04 2.03 2.00 1fb6A1 PRO 45 HD2 -0.03 0.17 -0.41 -0.04 3.68 3.37 1fb6A1 PRO 45 HD3 -0.05 0.29 0.07 -0.04 3.65 3.92 1fb6A1 VAL 46 H -0.02 0.25 -0.30 -0.55 8.24 7.63 1fb6A1 VAL 46 HA -0.00 0.00 0.41 -0.75 4.13 3.79 1fb6A1 VAL 46 HB -0.00 0.19 0.12 -0.04 2.12 2.39 1fb6A1 VAL 46 HG13 0.02 -0.01 -0.11 -0.04 0.97 0.83 1fb6A1 VAL 46 HG23 0.00 0.01 0.07 -0.04 0.95 0.99 1fb6A1 ILE 47 H -0.04 0.53 -0.19 -0.55 8.25 8.00 1fb6A1 ILE 47 HA -0.02 0.02 0.37 -0.75 4.18 3.79 1fb6A1 ILE 47 HB -0.08 0.13 0.09 -0.04 1.89 1.98 1fb6A1 ILE 47 HG12 -0.03 0.32 -0.05 -0.04 1.49 1.68 1fb6A1 ILE 47 HG13 -0.05 -0.07 -0.11 -0.04 1.21 0.94 1fb6A1 ILE 47 HG23 -0.07 -0.01 -0.17 -0.04 0.93 0.64 1fb6A1 ILE 47 HD13 -0.02 -0.02 -0.11 -0.04 0.88 0.69 1fb6A1 ASP 48 H -0.06 0.49 -0.08 -0.55 8.40 8.21 1fb6A1 ASP 48 HA -0.06 0.07 0.40 -0.75 4.63 4.29 1fb6A1 ASP 48 HB2 -0.05 0.06 0.14 -0.04 2.71 2.82 1fb6A1 ASP 48 HB3 -0.05 -0.02 0.01 -0.04 2.70 2.60 1fb6A1 GLU 49 H -0.02 0.52 -0.18 -0.55 8.60 8.37 1fb6A1 GLU 49 HA -0.01 0.01 0.40 -0.75 4.29 3.94 1fb6A1 GLU 49 HB2 -0.01 0.04 0.11 -0.04 2.09 2.19 1fb6A1 GLU 49 HB3 0.01 0.08 0.15 -0.04 1.99 2.19 1fb6A1 GLU 49 HG2 0.00 -0.04 -0.02 -0.04 2.34 2.24 1fb6A1 GLU 49 HG3 0.02 0.00 -0.21 -0.04 2.34 2.11 1fb6A1 LEU 50 H 0.02 0.56 -0.14 -0.55 8.37 8.26 1fb6A1 LEU 50 HA 0.15 -0.00 0.41 -0.75 4.35 4.16 1fb6A1 LEU 50 HB2 0.03 0.11 0.10 -0.04 1.64 1.84 1fb6A1 LEU 50 HB3 0.08 -0.01 -0.08 -0.04 1.64 1.59 1fb6A1 LEU 50 HG 0.07 0.03 0.04 -0.04 1.64 1.74 1fb6A1 LEU 50 HD13 0.05 -0.01 -0.10 -0.04 0.93 0.83 1fb6A1 LEU 50 HD23 0.19 -0.01 -0.04 -0.04 0.89 0.99 1fb6A1 ALA 51 H 0.00 0.50 -0.28 -0.55 8.40 8.07 1fb6A1 ALA 51 HA -0.00 0.01 0.31 -0.75 4.34 3.90 1fb6A1 ALA 51 HB3 -0.06 0.03 0.10 -0.04 1.41 1.44 1fb6A1 LYS 52 H -0.01 0.45 -0.18 -0.55 8.42 8.13 1fb6A1 LYS 52 HA -0.03 0.00 0.42 -0.75 4.32 3.97 1fb6A1 LYS 52 HB2 -0.02 0.10 0.17 -0.04 1.87 2.08 1fb6A1 LYS 52 HB3 -0.03 -0.06 0.03 -0.04 1.79 1.69 1fb6A1 LYS 52 HG2 -0.03 -0.06 0.03 -0.04 1.46 1.36 1fb6A1 LYS 52 HG3 -0.03 0.24 0.12 -0.04 1.46 1.75 1fb6A1 LYS 52 HD2 -0.02 -0.02 -0.04 -0.04 1.69 1.56 1fb6A1 LYS 52 HD3 -0.03 -0.05 -0.00 -0.04 1.68 1.56 1fb6A1 LYS 52 HE2 -0.03 -0.02 -0.02 -0.04 2.99 2.87 1fb6A1 LYS 52 HE3 -0.04 0.04 -0.08 -0.04 2.99 2.87 1fb6A1 GLU 53 H 0.01 0.54 -0.04 -0.55 8.60 8.56 1fb6A1 GLU 53 HA -0.11 -0.01 0.41 -0.75 4.29 3.83 1fb6A1 GLU 53 HB2 0.04 0.05 0.15 -0.04 2.09 2.29 1fb6A1 GLU 53 HB3 -0.30 -0.04 -0.04 -0.04 1.99 1.58 1fb6A1 GLU 53 HG2 -0.08 -0.04 0.04 -0.04 2.34 2.22 1fb6A1 GLU 53 HG3 -0.03 0.06 0.06 -0.04 2.34 2.39 1fb6A1 TYR 54 H 0.15 0.54 -0.31 -0.55 8.29 8.12 1fb6A1 TYR 54 HA -0.01 0.20 0.87 -0.75 4.56 4.87 1fb6A1 TYR 54 HB2 -0.01 0.12 0.05 -0.04 3.06 3.18 1fb6A1 TYR 54 HB3 0.00 -0.12 0.14 -0.04 2.98 2.96 1fb6A1 TYR 54 HD2 0.01 0.09 -0.03 -0.04 7.15 7.18 1fb6A1 TYR 54 HE2 0.01 -0.04 -0.07 -0.04 6.85 6.71 1fb6A1 SER 55 H -0.01 0.38 -0.40 -0.55 8.46 7.88 1fb6A1 SER 55 HA -0.01 0.03 0.52 -0.75 4.49 4.28 1fb6A1 SER 55 HB2 -0.03 0.14 0.24 -0.04 3.95 4.26 1fb6A1 SER 55 HB3 -0.03 -0.02 0.13 -0.04 3.93 3.97 1fb6A1 GLY 56 H -0.02 0.15 0.23 -0.55 8.43 8.25 1fb6A1 GLY 56 HA2 -0.01 -0.05 0.36 -0.51 4.01 3.80 1fb6A1 GLY 56 HA3 -0.01 0.11 0.57 -0.51 4.01 4.17 1fb6A1 LYS 57 H 0.05 0.50 -0.29 -0.55 8.42 8.12 1fb6A1 LYS 57 HA 0.04 0.17 0.98 -0.75 4.32 4.76 1fb6A1 LYS 57 HB2 0.20 0.08 0.04 -0.04 1.87 2.15 1fb6A1 LYS 57 HB3 0.14 -0.04 0.02 -0.04 1.79 1.86 1fb6A1 LYS 57 HG2 0.05 -0.00 -0.11 -0.04 1.46 1.36 1fb6A1 LYS 57 HG3 0.04 0.07 -0.29 -0.04 1.46 1.24 1fb6A1 LYS 57 HD2 0.08 0.01 -0.03 -0.04 1.69 1.71 1fb6A1 LYS 57 HD3 0.13 -0.03 -0.02 -0.04 1.68 1.71 1fb6A1 LYS 57 HE2 -0.01 -0.06 -0.01 -0.04 2.99 2.87 1fb6A1 LYS 57 HE3 0.02 -0.03 -0.02 -0.04 2.99 2.92 1fb6A1 ILE 58 H 0.05 0.41 0.27 -0.55 8.25 8.43 1fb6A1 ILE 58 HA 0.01 0.25 0.77 -0.75 4.18 4.45 1fb6A1 ILE 58 HB 0.00 0.07 -0.01 -0.04 1.89 1.91 1fb6A1 ILE 58 HG12 0.08 0.06 -0.04 -0.04 1.49 1.54 1fb6A1 ILE 58 HG13 -0.03 -0.05 -0.58 -0.04 1.21 0.51 1fb6A1 ILE 58 HG23 0.01 -0.01 -0.23 -0.04 0.93 0.67 1fb6A1 ILE 58 HD13 -0.06 -0.03 -0.19 -0.04 0.88 0.56 1fb6A1 ALA 59 H -0.06 0.71 0.30 -0.55 8.40 8.80 1fb6A1 ALA 59 HA -0.23 0.11 0.92 -0.75 4.34 4.38 1fb6A1 ALA 59 HB3 -0.20 -0.00 0.04 -0.04 1.41 1.21 1fb6A1 VAL 60 H -0.43 0.20 0.19 -0.55 8.24 7.65 1fb6A1 VAL 60 HA -0.24 0.34 1.12 -0.75 4.13 4.59 1fb6A1 VAL 60 HB -0.18 -0.04 0.09 -0.04 2.12 1.95 1fb6A1 VAL 60 HG13 -0.10 0.02 -0.08 -0.04 0.97 0.76 1fb6A1 VAL 60 HG23 -0.10 0.01 -0.22 -0.04 0.95 0.60 1fb6A1 TYR 61 H -0.05 0.55 0.39 -0.55 8.29 8.63 1fb6A1 TYR 61 HA -0.03 0.35 0.82 -0.75 4.56 4.96 1fb6A1 TYR 61 HB2 -0.04 -0.10 -0.13 -0.04 3.06 2.75 1fb6A1 TYR 61 HB3 0.04 -0.02 -0.07 -0.04 2.98 2.89 1fb6A1 TYR 61 HD2 -0.08 0.03 -0.23 -0.04 7.15 6.83 1fb6A1 TYR 61 HE2 -0.29 0.06 -0.14 -0.04 6.85 6.44 1fb6A1 LYS 62 H 0.17 0.48 0.25 -0.55 8.42 8.76 1fb6A1 LYS 62 HA 0.09 0.21 1.06 -0.75 4.32 4.92 1fb6A1 LYS 62 HB2 0.00 -0.02 0.02 -0.04 1.87 1.83 1fb6A1 LYS 62 HB3 -0.07 0.03 -0.10 -0.04 1.79 1.61 1fb6A1 LYS 62 HG2 0.06 0.10 -0.10 -0.04 1.46 1.49 1fb6A1 LYS 62 HG3 0.17 -0.12 -0.10 -0.04 1.46 1.36 1fb6A1 LYS 62 HD2 -0.15 0.07 -0.14 -0.04 1.69 1.42 1fb6A1 LYS 62 HD3 -0.18 0.04 -0.08 -0.04 1.68 1.42 1fb6A1 LYS 62 HE2 -1.15 -0.09 -0.10 -0.04 2.99 1.61 1fb6A1 LYS 62 HE3 -0.54 -0.01 -0.09 -0.04 2.99 2.32 1fb6A1 LEU 63 H 0.08 0.75 0.30 -0.55 8.37 8.95 1fb6A1 LEU 63 HA 0.07 0.21 1.07 -0.75 4.35 4.94 1fb6A1 LEU 63 HB2 -0.14 0.01 -0.15 -0.04 1.64 1.31 1fb6A1 LEU 63 HB3 -0.70 -0.03 0.04 -0.04 1.64 0.91 1fb6A1 LEU 63 HG -0.09 0.04 -0.01 -0.04 1.64 1.54 1fb6A1 LEU 63 HD13 -0.17 -0.01 -0.17 -0.04 0.93 0.54 1fb6A1 LEU 63 HD23 -0.12 0.00 -0.33 -0.04 0.89 0.40 1fb6A1 ASN 64 H -0.02 0.21 0.14 -0.55 8.53 8.32 1fb6A1 ASN 64 HA -1.21 0.28 0.68 -0.75 4.76 3.75 1fb6A1 ASN 64 HB2 -0.42 0.10 0.08 -0.04 2.88 2.60 1fb6A1 ASN 64 HB3 -0.21 -0.02 0.22 -0.04 2.79 2.74 1fb6A1 ASN 64 HD21 -0.35 0.02 0.04 -0.04 7.03 6.70 1fb6A1 ASN 64 HD22 -0.25 0.09 0.03 -0.04 7.74 7.57 1fb6A1 THR 65 H -0.34 0.73 0.37 -0.55 8.28 8.49 1fb6A1 THR 65 HA -0.03 0.05 0.19 -0.75 4.39 3.85 1fb6A1 THR 65 HB 0.07 0.03 -0.01 -0.04 4.32 4.37 1fb6A1 THR 65 HG23 0.15 0.03 -0.04 -0.04 1.22 1.33 1fb6A1 ASP 66 H -0.23 0.04 -0.26 -0.55 8.40 7.40 1fb6A1 ASP 66 HA 0.04 0.12 0.41 -0.75 4.63 4.44 1fb6A1 ASP 66 HB2 -0.18 -0.07 0.10 -0.04 2.71 2.52 1fb6A1 ASP 66 HB3 -0.03 0.08 -0.02 -0.04 2.70 2.68 1fb6A1 GLU 67 H -0.12 0.19 -0.19 -0.55 8.60 7.93 1fb6A1 GLU 67 HA -0.03 0.26 0.93 -0.75 4.29 4.69 1fb6A1 GLU 67 HB2 -0.05 0.01 0.06 -0.04 2.09 2.07 1fb6A1 GLU 67 HB3 -0.03 -0.00 0.14 -0.04 1.99 2.06 1fb6A1 GLU 67 HG2 -0.09 -0.10 -0.02 -0.04 2.34 2.09 1fb6A1 GLU 67 HG3 -0.03 0.03 0.01 -0.04 2.34 2.31 1fb6A1 ALA 68 H -0.06 0.32 -0.15 -0.55 8.40 7.96 1fb6A1 ALA 68 HA -0.04 0.16 0.87 -0.75 4.34 4.56 1fb6A1 ALA 68 HB3 -0.06 -0.01 0.12 -0.04 1.41 1.42 1fb6A1 PRO 69 HA 0.00 0.06 0.50 -0.51 4.44 4.50 1fb6A1 PRO 69 HB2 -0.01 0.02 -0.00 -0.04 2.28 2.25 1fb6A1 PRO 69 HB3 0.00 0.17 0.11 -0.04 2.02 2.26 1fb6A1 PRO 69 HG2 -0.03 -0.04 0.02 -0.04 2.03 1.94 1fb6A1 PRO 69 HG3 -0.02 0.12 0.02 -0.04 2.03 2.10 1fb6A1 PRO 69 HD2 -0.03 0.14 -0.18 -0.04 3.68 3.58 1fb6A1 PRO 69 HD3 -0.02 0.28 -0.28 -0.04 3.65 3.58 1fb6A1 GLY 70 H -0.05 0.14 -0.25 -0.55 8.43 7.71 1fb6A1 GLY 70 HA2 -0.06 0.12 0.35 -0.51 4.01 3.90 1fb6A1 GLY 70 HA3 -0.08 0.06 0.26 -0.51 4.01 3.74 1fb6A1 ILE 71 H -0.13 0.21 -0.30 -0.55 8.25 7.48 1fb6A1 ILE 71 HA -0.29 0.10 0.42 -0.75 4.18 3.65 1fb6A1 ILE 71 HB -0.23 0.10 0.01 -0.04 1.89 1.72 1fb6A1 ILE 71 HG12 -0.24 -0.12 -0.04 -0.04 1.49 1.05 1fb6A1 ILE 71 HG13 -0.45 0.00 -0.19 -0.04 1.21 0.53 1fb6A1 ILE 71 HG23 -1.11 0.01 -0.16 -0.04 0.93 -0.37 1fb6A1 ILE 71 HD13 -0.69 0.02 -0.08 -0.04 0.88 0.09 1fb6A1 ALA 72 H 0.01 0.20 -0.15 -0.55 8.40 7.90 1fb6A1 ALA 72 HA 0.02 0.01 0.37 -0.75 4.34 3.99 1fb6A1 ALA 72 HB3 0.05 0.07 0.09 -0.04 1.41 1.58 1fb6A1 THR 73 H -0.04 0.50 -0.25 -0.55 8.28 7.94 1fb6A1 THR 73 HA -0.04 0.05 0.42 -0.75 4.39 4.08 1fb6A1 THR 73 HB -0.06 0.10 0.11 -0.04 4.32 4.43 1fb6A1 THR 73 HG23 -0.05 -0.01 -0.09 -0.04 1.22 1.03 1fb6A1 GLN 74 H -0.13 0.35 -0.18 -0.55 8.47 7.96 1fb6A1 GLN 74 HA -0.19 0.03 0.39 -0.75 4.36 3.83 1fb6A1 GLN 74 HB2 -0.26 0.02 0.15 -0.04 2.15 2.02 1fb6A1 GLN 74 HB3 -0.52 0.06 0.13 -0.04 2.02 1.65 1fb6A1 GLN 74 HG2 -0.65 0.04 -0.12 -0.04 2.40 1.63 1fb6A1 GLN 74 HG3 -0.26 -0.02 0.05 -0.04 2.39 2.11 1fb6A1 GLN 74 HE21 0.06 -0.02 -0.04 -0.04 6.97 6.92 1fb6A1 GLN 74 HE22 -0.28 0.03 -0.05 -0.04 7.69 7.36 1fb6A1 TYR 75 H -0.02 0.37 -0.20 -0.55 8.29 7.90 1fb6A1 TYR 75 HA 0.02 0.18 0.70 -0.75 4.56 4.70 1fb6A1 TYR 75 HB2 -0.05 -0.01 -0.01 -0.04 3.06 2.96 1fb6A1 TYR 75 HB3 0.02 -0.02 0.07 -0.04 2.98 3.02 1fb6A1 TYR 75 HD2 0.03 0.10 -0.03 -0.04 7.15 7.21 1fb6A1 TYR 75 HE2 0.03 -0.04 -0.07 -0.04 6.85 6.74 1fb6A1 ASN 76 H -0.03 0.26 -0.61 -0.55 8.53 7.61 1fb6A1 ASN 76 HA -0.02 0.04 0.26 -0.75 4.76 4.28 1fb6A1 ASN 76 HB2 -0.01 0.04 -0.20 -0.04 2.88 2.66 1fb6A1 ASN 76 HB3 0.01 0.10 0.06 -0.04 2.79 2.92 1fb6A1 ASN 76 HD21 -0.00 -0.05 0.00 -0.04 7.03 6.94 1fb6A1 ASN 76 HD22 0.00 0.02 0.01 -0.04 7.74 7.73 1fb6A1 ILE 77 H -0.04 0.64 0.00 -0.55 8.25 8.29 1fb6A1 ILE 77 HA -0.09 0.08 0.61 -0.75 4.18 4.02 1fb6A1 ILE 77 HB -0.17 -0.09 0.13 -0.04 1.89 1.72 1fb6A1 ILE 77 HG12 -0.16 0.02 -0.15 -0.04 1.49 1.16 1fb6A1 ILE 77 HG13 -0.97 -0.08 -0.07 -0.04 1.21 0.05 1fb6A1 ILE 77 HG23 -0.26 -0.03 -0.13 -0.04 0.93 0.47 1fb6A1 ILE 77 HD13 -0.25 0.03 -0.13 -0.04 0.88 0.49 1fb6A1 ARG 78 H -0.02 0.14 0.16 -0.55 8.46 8.19 1fb6A1 ARG 78 HA 0.02 0.22 0.91 -0.75 4.34 4.73 1fb6A1 ARG 78 HB2 0.01 0.01 -0.01 -0.04 1.90 1.86 1fb6A1 ARG 78 HB3 0.01 -0.03 0.07 -0.04 1.80 1.81 1fb6A1 ARG 78 HG2 -0.00 0.02 -0.26 -0.04 1.67 1.38 1fb6A1 ARG 78 HG3 -0.01 0.14 -0.38 -0.04 1.67 1.38 1fb6A1 ARG 78 HD2 -0.00 0.00 -0.04 -0.04 3.22 3.13 1fb6A1 ARG 78 HD3 -0.00 -0.04 -0.05 -0.04 3.22 3.09 1fb6A1 SER 79 H 0.01 0.16 0.09 -0.55 8.46 8.17 1fb6A1 SER 79 HA 0.11 0.16 0.74 -0.75 4.49 4.75 1fb6A1 SER 79 HB2 0.04 -0.02 -0.06 -0.04 3.95 3.87 1fb6A1 SER 79 HB3 0.07 0.04 0.03 -0.04 3.93 4.03 1fb6A1 ILE 80 H 0.12 0.28 0.15 -0.55 8.25 8.25 1fb6A1 ILE 80 HA 0.06 0.16 0.40 -0.75 4.18 4.05 1fb6A1 ILE 80 HB 0.03 0.07 0.08 -0.04 1.89 2.02 1fb6A1 ILE 80 HG12 0.10 0.01 -0.09 -0.04 1.49 1.46 1fb6A1 ILE 80 HG13 -0.10 0.01 -0.19 -0.04 1.21 0.88 1fb6A1 ILE 80 HG23 0.08 -0.01 -0.34 -0.04 0.93 0.62 1fb6A1 ILE 80 HD13 -0.63 -0.03 -0.18 -0.04 0.88 -0.00 1fb6A1 PRO 81 HA 0.08 0.20 0.50 -0.51 4.44 4.71 1fb6A1 PRO 81 HB2 0.07 0.15 -0.05 -0.04 2.28 2.41 1fb6A1 PRO 81 HB3 0.06 -0.05 0.06 -0.04 2.02 2.05 1fb6A1 PRO 81 HG2 0.05 -0.06 -0.07 -0.04 2.03 1.91 1fb6A1 PRO 81 HG3 0.04 0.03 -0.30 -0.04 2.03 1.77 1fb6A1 PRO 81 HD2 0.05 0.12 0.31 -0.04 3.68 4.12 1fb6A1 PRO 81 HD3 0.03 -0.05 0.12 -0.04 3.65 3.72 1fb6A1 THR 82 H 0.16 0.43 0.38 -0.55 8.28 8.70 1fb6A1 THR 82 HA 0.06 0.32 1.06 -0.75 4.39 5.07 1fb6A1 THR 82 HB -0.02 -0.10 0.18 -0.04 4.32 4.33 1fb6A1 THR 82 HG23 -0.09 -0.01 -0.16 -0.04 1.22 0.91 1fb6A1 VAL 83 H 0.08 0.74 0.39 -0.55 8.24 8.90 1fb6A1 VAL 83 HA 0.14 0.31 1.17 -0.75 4.13 4.99 1fb6A1 VAL 83 HB 0.07 -0.03 0.13 -0.04 2.12 2.25 1fb6A1 VAL 83 HG13 -0.24 0.00 -0.20 -0.04 0.97 0.50 1fb6A1 VAL 83 HG23 0.05 -0.02 -0.14 -0.04 0.95 0.80 1fb6A1 LEU 84 H 0.17 0.63 0.38 -0.55 8.37 9.00 1fb6A1 LEU 84 HA 0.06 0.29 1.14 -0.75 4.35 5.09 1fb6A1 LEU 84 HB2 0.49 -0.04 0.09 -0.04 1.64 2.14 1fb6A1 LEU 84 HB3 0.25 0.02 -0.08 -0.04 1.64 1.79 1fb6A1 LEU 84 HG -0.11 0.07 0.03 -0.04 1.64 1.60 1fb6A1 LEU 84 HD13 -0.07 0.01 -0.14 -0.04 0.93 0.69 1fb6A1 LEU 84 HD23 0.05 -0.00 -0.09 -0.04 0.89 0.81 1fb6A1 PHE 85 H 0.07 0.49 0.39 -0.55 8.34 8.73 1fb6A1 PHE 85 HA 0.01 0.40 1.20 -0.75 4.62 5.48 1fb6A1 PHE 85 HB2 -0.15 -0.11 0.15 -0.04 3.15 3.00 1fb6A1 PHE 85 HB3 -0.41 0.09 0.00 -0.04 3.06 2.70 1fb6A1 PHE 85 HD2 0.05 0.06 -0.16 -0.04 7.28 7.19 1fb6A1 PHE 85 HE2 0.05 -0.01 -0.16 -0.04 7.38 7.22 1fb6A1 PHE 85 HZ 0.03 -0.02 -0.06 -0.04 7.32 7.23 1fb6A1 PHE 86 H 0.17 0.74 0.42 -0.55 8.34 9.12 1fb6A1 PHE 86 HA -0.06 0.30 1.06 -0.75 4.62 5.16 1fb6A1 PHE 86 HB2 -0.10 -0.01 0.00 -0.04 3.15 3.01 1fb6A1 PHE 86 HB3 -0.07 -0.02 -0.15 -0.04 3.06 2.78 1fb6A1 PHE 86 HD2 -0.01 0.02 -0.50 -0.04 7.28 6.75 1fb6A1 PHE 86 HE2 0.15 -0.01 -0.19 -0.04 7.38 7.30 1fb6A1 PHE 86 HZ -0.85 -0.01 -0.13 -0.04 7.32 6.29 1fb6A1 LYS 87 H 0.06 0.53 0.17 -0.55 8.42 8.62 1fb6A1 LYS 87 HA 0.02 0.11 0.60 -0.75 4.32 4.29 1fb6A1 LYS 87 HB2 -0.17 0.03 -0.18 -0.04 1.87 1.51 1fb6A1 LYS 87 HB3 -0.06 -0.01 0.06 -0.04 1.79 1.74 1fb6A1 LYS 87 HG2 0.03 -0.02 -0.12 -0.04 1.46 1.31 1fb6A1 LYS 87 HG3 0.02 0.03 0.05 -0.04 1.46 1.52 1fb6A1 LYS 87 HD2 0.08 -0.02 0.08 -0.04 1.69 1.79 1fb6A1 LYS 87 HD3 0.10 -0.07 0.01 -0.04 1.68 1.68 1fb6A1 LYS 87 HE2 0.07 0.03 0.10 -0.04 2.99 3.14 1fb6A1 LYS 87 HE3 0.13 0.21 0.14 -0.04 2.99 3.43 1fb6A1 ASN 88 H 0.03 0.30 0.03 -0.55 8.53 8.34 1fb6A1 ASN 88 HA 0.03 0.16 0.31 -0.75 4.76 4.51 1fb6A1 ASN 88 HB2 0.04 0.16 0.05 -0.04 2.88 3.09 1fb6A1 ASN 88 HB3 0.03 -0.02 0.21 -0.04 2.79 2.97 1fb6A1 ASN 88 HD21 0.03 0.03 -0.06 -0.04 7.03 6.99 1fb6A1 ASN 88 HD22 0.03 0.01 -0.10 -0.04 7.74 7.63 1fb6A1 GLY 89 H 0.07 0.07 -0.20 -0.55 8.43 7.81 1fb6A1 GLY 89 HA2 0.08 -0.03 0.33 -0.51 4.01 3.87 1fb6A1 GLY 89 HA3 0.08 0.14 0.56 -0.51 4.01 4.28 1fb6A1 GLU 90 H 0.13 0.31 -0.43 -0.55 8.60 8.06 1fb6A1 GLU 90 HA 0.20 0.16 0.99 -0.75 4.29 4.89 1fb6A1 GLU 90 HB2 0.04 0.07 -0.01 -0.04 2.09 2.15 1fb6A1 GLU 90 HB3 0.05 0.02 -0.02 -0.04 1.99 2.01 1fb6A1 GLU 90 HG2 0.09 -0.00 -0.16 -0.04 2.34 2.22 1fb6A1 GLU 90 HG3 0.07 0.15 -0.24 -0.04 2.34 2.28 1fb6A1 ARG 91 H 0.06 0.15 0.13 -0.55 8.46 8.25 1fb6A1 ARG 91 HA -1.09 0.13 0.63 -0.75 4.34 3.25 1fb6A1 ARG 91 HB2 -0.34 -0.02 0.07 -0.04 1.90 1.57 1fb6A1 ARG 91 HB3 -0.06 0.01 0.16 -0.04 1.80 1.87 1fb6A1 ARG 91 HG2 -0.22 -0.02 -0.25 -0.04 1.67 1.14 1fb6A1 ARG 91 HG3 -0.58 -0.02 -0.01 -0.04 1.67 1.02 1fb6A1 ARG 91 HD2 0.10 -0.01 -0.02 -0.04 3.22 3.24 1fb6A1 ARG 91 HD3 0.04 0.01 -0.04 -0.04 3.22 3.18 1fb6A1 LYS 92 H -0.32 0.71 0.43 -0.55 8.42 8.68 1fb6A1 LYS 92 HA -0.06 0.20 0.90 -0.75 4.32 4.61 1fb6A1 LYS 92 HB2 -0.40 -0.02 -0.05 -0.04 1.87 1.36 1fb6A1 LYS 92 HB3 -0.01 -0.02 0.03 -0.04 1.79 1.75 1fb6A1 LYS 92 HG2 -0.25 0.03 -0.06 -0.04 1.46 1.15 1fb6A1 LYS 92 HG3 -0.36 0.00 -0.12 -0.04 1.46 0.95 1fb6A1 LYS 92 HD2 -0.06 0.01 -0.56 -0.04 1.69 1.05 1fb6A1 LYS 92 HD3 -0.04 0.10 -0.10 -0.04 1.68 1.60 1fb6A1 LYS 92 HE2 0.04 0.01 -0.04 -0.04 2.99 2.95 1fb6A1 LYS 92 HE3 0.04 -0.03 -0.02 -0.04 2.99 2.94 1fb6A1 GLU 93 H -0.07 0.23 0.25 -0.55 8.60 8.46 1fb6A1 GLU 93 HA 0.03 0.10 0.54 -0.75 4.29 4.20 1fb6A1 GLU 93 HB2 0.08 0.18 0.02 -0.04 2.09 2.33 1fb6A1 GLU 93 HB3 0.13 -0.06 -0.18 -0.04 1.99 1.83 1fb6A1 GLU 93 HG2 0.21 -0.05 -0.40 -0.04 2.34 2.06 1fb6A1 GLU 93 HG3 0.07 0.02 -0.01 -0.04 2.34 2.38 1fb6A1 SER 94 H 0.05 0.26 0.20 -0.55 8.46 8.42 1fb6A1 SER 94 HA 0.07 0.25 1.05 -0.75 4.49 5.11 1fb6A1 SER 94 HB2 0.02 -0.01 0.07 -0.04 3.95 3.98 1fb6A1 SER 94 HB3 0.00 -0.00 0.00 -0.04 3.93 3.89 1fb6A1 ILE 95 H 0.09 0.57 0.32 -0.55 8.25 8.69 1fb6A1 ILE 95 HA 0.06 0.16 0.95 -0.75 4.18 4.60 1fb6A1 ILE 95 HB 0.14 -0.04 0.07 -0.04 1.89 2.02 1fb6A1 ILE 95 HG12 0.10 0.09 -0.18 -0.04 1.49 1.46 1fb6A1 ILE 95 HG13 0.22 -0.03 -0.41 -0.04 1.21 0.95 1fb6A1 ILE 95 HG23 0.07 0.01 -0.11 -0.04 0.93 0.87 1fb6A1 ILE 95 HD13 0.19 -0.01 -0.14 -0.04 0.88 0.89 1fb6A1 ILE 96 H 0.04 0.19 0.17 -0.55 8.25 8.10 1fb6A1 ILE 96 HA 0.04 0.29 1.06 -0.75 4.18 4.82 1fb6A1 ILE 96 HB 0.03 -0.02 0.06 -0.04 1.89 1.91 1fb6A1 ILE 96 HG12 0.01 0.06 -0.10 -0.04 1.49 1.42 1fb6A1 ILE 96 HG13 0.02 -0.07 -0.18 -0.04 1.21 0.94 1fb6A1 ILE 96 HG23 0.04 0.01 -0.12 -0.04 0.93 0.82 1fb6A1 ILE 96 HD13 0.01 0.00 -0.04 -0.04 0.88 0.81 1fb6A1 GLY 97 H 0.05 0.59 0.19 -0.55 8.43 8.71 1fb6A1 GLY 97 HA2 0.04 -0.01 0.28 -0.51 4.01 3.82 1fb6A1 GLY 97 HA3 0.04 0.19 0.75 -0.51 4.01 4.49 1fb6A1 ALA 98 H 0.03 0.15 0.05 -0.55 8.40 8.09 1fb6A1 ALA 98 HA 0.03 0.10 0.52 -0.75 4.34 4.24 1fb6A1 ALA 98 HB3 0.03 0.00 0.11 -0.04 1.41 1.50 1fb6A1 VAL 99 H 0.04 0.34 -0.07 -0.55 8.24 8.01 1fb6A1 VAL 99 HA 0.04 0.09 0.34 -0.75 4.13 3.84 1fb6A1 VAL 99 HB 0.06 -0.03 -0.05 -0.04 2.12 2.06 1fb6A1 VAL 99 HG13 0.06 0.04 -0.14 -0.04 0.97 0.90 1fb6A1 VAL 99 HG23 0.07 0.07 -0.22 -0.04 0.95 0.82 1fb6A1 PRO 100 HA 0.02 0.14 0.50 -0.51 4.44 4.59 1fb6A1 PRO 100 HB2 0.02 -0.17 0.04 -0.04 2.28 2.12 1fb6A1 PRO 100 HB3 0.02 0.06 0.13 -0.04 2.02 2.19 1fb6A1 PRO 100 HG2 0.02 0.05 0.08 -0.04 2.03 2.13 1fb6A1 PRO 100 HG3 0.02 0.14 0.08 -0.04 2.03 2.23 1fb6A1 PRO 100 HD2 0.03 0.02 0.18 -0.04 3.68 3.86 1fb6A1 PRO 100 HD3 0.03 0.24 0.24 -0.04 3.65 4.11 1fb6A1 LYS 101 H 0.02 0.19 0.17 -0.55 8.42 8.24 1fb6A1 LYS 101 HA 0.04 0.13 0.36 -0.75 4.32 4.09 1fb6A1 LYS 101 HB2 0.02 0.05 0.14 -0.04 1.87 2.05 1fb6A1 LYS 101 HB3 0.03 -0.03 0.12 -0.04 1.79 1.86 1fb6A1 LYS 101 HG2 0.05 -0.02 -0.20 -0.04 1.46 1.26 1fb6A1 LYS 101 HG3 0.05 0.05 0.03 -0.04 1.46 1.55 1fb6A1 LYS 101 HD2 0.03 0.01 -0.00 -0.04 1.69 1.68 1fb6A1 LYS 101 HD3 0.03 -0.02 -0.04 -0.04 1.68 1.62 1fb6A1 LYS 101 HE2 0.06 -0.00 -0.07 -0.04 2.99 2.94 1fb6A1 LYS 101 HE3 0.06 0.03 -0.07 -0.04 2.99 2.96 1fb6A1 SER 102 H 0.02 0.08 -0.15 -0.55 8.46 7.87 1fb6A1 SER 102 HA 0.03 0.11 0.35 -0.75 4.49 4.22 1fb6A1 SER 102 HB2 0.01 0.07 -0.00 -0.04 3.95 3.98 1fb6A1 SER 102 HB3 0.02 0.02 0.07 -0.04 3.93 4.00 1fb6A1 THR 103 H 0.02 0.15 -0.33 -0.55 8.28 7.58 1fb6A1 THR 103 HA 0.00 0.08 0.44 -0.75 4.39 4.16 1fb6A1 THR 103 HB 0.04 0.11 0.03 -0.04 4.32 4.46 1fb6A1 THR 103 HG23 0.03 0.01 -0.12 -0.04 1.22 1.09 1fb6A1 LEU 104 H 0.05 0.40 -0.20 -0.55 8.37 8.07 1fb6A1 LEU 104 HA 0.17 0.04 0.36 -0.75 4.35 4.17 1fb6A1 LEU 104 HB2 0.07 0.09 0.07 -0.04 1.64 1.83 1fb6A1 LEU 104 HB3 0.09 0.03 -0.11 -0.04 1.64 1.61 1fb6A1 LEU 104 HG 0.13 0.00 -0.09 -0.04 1.64 1.65 1fb6A1 LEU 104 HD13 0.18 -0.01 -0.12 -0.04 0.93 0.93 1fb6A1 LEU 104 HD23 0.05 0.02 -0.18 -0.04 0.89 0.74 1fb6A1 THR 105 H 0.04 0.49 -0.22 -0.55 8.28 8.04 1fb6A1 THR 105 HA -0.04 0.04 0.37 -0.75 4.39 4.00 1fb6A1 THR 105 HB 0.04 0.08 0.08 -0.04 4.32 4.47 1fb6A1 THR 105 HG23 0.12 -0.00 -0.09 -0.04 1.22 1.20 1fb6A1 ASP 106 H -0.02 0.38 -0.26 -0.55 8.40 7.95 1fb6A1 ASP 106 HA -0.06 0.03 0.38 -0.75 4.63 4.23 1fb6A1 ASP 106 HB2 -0.06 0.14 0.14 -0.04 2.71 2.89 1fb6A1 ASP 106 HB3 -0.08 -0.03 -0.02 -0.04 2.70 2.53 1fb6A1 SER 107 H -0.12 0.37 -0.26 -0.55 8.46 7.90 1fb6A1 SER 107 HA -0.42 0.03 0.39 -0.75 4.49 3.75 1fb6A1 SER 107 HB2 -0.33 0.12 0.10 -0.04 3.95 3.79 1fb6A1 SER 107 HB3 -1.05 -0.02 -0.09 -0.04 3.93 2.73 1fb6A1 ILE 108 H -0.10 0.59 -0.06 -0.55 8.25 8.13 1fb6A1 ILE 108 HA 0.07 0.02 0.32 -0.75 4.18 3.84 1fb6A1 ILE 108 HB -0.28 0.03 0.09 -0.04 1.89 1.70 1fb6A1 ILE 108 HG12 0.13 -0.02 -0.07 -0.04 1.49 1.48 1fb6A1 ILE 108 HG13 0.16 0.17 0.01 -0.04 1.21 1.51 1fb6A1 ILE 108 HG23 -0.66 0.00 -0.21 -0.04 0.93 0.02 1fb6A1 ILE 108 HD13 -0.24 -0.03 -0.16 -0.04 0.88 0.42 1fb6A1 GLU 109 H -0.13 0.57 -0.31 -0.55 8.60 8.18 1fb6A1 GLU 109 HA -0.03 0.01 0.37 -0.75 4.29 3.88 1fb6A1 GLU 109 HB2 -0.08 0.16 0.14 -0.04 2.09 2.27 1fb6A1 GLU 109 HB3 -0.04 -0.07 -0.00 -0.04 1.99 1.84 1fb6A1 GLU 109 HG2 0.01 0.08 0.05 -0.04 2.34 2.45 1fb6A1 GLU 109 HG3 0.02 -0.09 -0.04 -0.04 2.34 2.19 1fb6A1 LYS 110 H -0.28 0.38 -0.25 -0.55 8.42 7.71 1fb6A1 LYS 110 HA -0.16 0.06 0.57 -0.75 4.32 4.04 1fb6A1 LYS 110 HB2 -0.32 -0.06 0.08 -0.04 1.87 1.53 1fb6A1 LYS 110 HB3 -0.26 -0.03 0.09 -0.04 1.79 1.55 1fb6A1 LYS 110 HG2 -0.65 0.21 0.24 -0.04 1.46 1.21 1fb6A1 LYS 110 HG3 -1.41 0.01 -0.11 -0.04 1.46 -0.09 1fb6A1 LYS 110 HD2 -0.40 -0.03 -0.03 -0.04 1.69 1.18 1fb6A1 LYS 110 HD3 -0.31 -0.04 -0.03 -0.04 1.68 1.26 1fb6A1 LYS 110 HE2 -0.50 -0.08 0.01 -0.04 2.99 2.37 1fb6A1 LYS 110 HE3 -0.67 0.02 -0.05 -0.04 2.99 2.24 1fb6A1 TYR 111 H -0.24 0.39 -0.26 -0.55 8.29 7.63 1fb6A1 TYR 111 HA -0.03 0.10 0.66 -0.75 4.56 4.53 1fb6A1 TYR 111 HB2 -0.03 0.09 0.05 -0.04 3.06 3.14 1fb6A1 TYR 111 HB3 0.01 -0.05 0.12 -0.04 2.98 3.02 1fb6A1 TYR 111 HD2 -0.13 0.02 -0.11 -0.04 7.15 6.89 1fb6A1 TYR 111 HE2 -0.50 -0.05 -0.11 -0.04 6.85 6.14 1fb6A1 LEU 112 H 0.00 0.22 -0.51 -0.55 8.37 7.54 1fb6A1 LEU 112 HA 0.06 0.17 0.53 -0.75 4.35 4.36 1fb6A1 LEU 112 HB2 0.03 0.11 0.10 -0.04 1.64 1.83 1fb6A1 LEU 112 HB3 0.05 -0.06 0.06 -0.04 1.64 1.65 1fb6A1 LEU 112 HG 0.02 0.27 -0.07 -0.04 1.64 1.82 1fb6A1 LEU 112 HD13 0.14 -0.04 -0.08 -0.04 0.93 0.90 1fb6A1 LEU 112 HD23 0.07 -0.01 -0.06 -0.04 0.89 0.85