============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. PHE 25 1.000 11.554 2.864 8.544 -99.200 -91.000 TRP 26 1.040 16.332 4.079 8.823 -99.200 -91.000 TRP6 26 1.020 16.347 1.924 7.870 -99.200 -91.000 PHE 42 1.000 0.100 7.889 5.788 -99.200 -91.000 TRP 45 1.040 -1.411 13.991 -1.993 -99.200 -91.000 TRP6 45 1.020 -1.210 12.473 -3.799 -99.200 -91.000 TYR 56 0.840 -0.603 -1.117 7.501 -99.200 -91.000 TYR 63 0.840 -1.016 -12.005 9.983 -99.200 -91.000 PHE 68 1.000 1.003 -5.381 10.296 -99.200 -91.000 PHE 92 1.000 0.317 -1.110 1.846 -99.200 -91.000 TYR 109 0.840 -8.063 -6.622 0.038 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1faaA1 LEU 1 HA 0.01 -0.10 0.23 -0.75 4.35 3.73 1faaA1 LEU 1 HB2 0.01 -0.04 0.08 -0.04 1.64 1.65 1faaA1 LEU 1 HB3 0.01 0.03 -0.03 -0.04 1.64 1.60 1faaA1 LEU 1 HG 0.00 -0.02 0.03 -0.04 1.64 1.61 1faaA1 LEU 1 HD13 0.00 -0.00 -0.00 -0.04 0.93 0.89 1faaA1 LEU 1 HD23 0.00 0.01 0.02 -0.04 0.89 0.88 1faaA1 GLU 2 H 0.01 0.05 0.08 -0.55 8.60 8.20 1faaA1 GLU 2 HA 0.01 0.16 0.77 -0.75 4.29 4.48 1faaA1 GLU 2 HB2 0.01 -0.02 0.08 -0.04 2.09 2.11 1faaA1 GLU 2 HB3 0.02 0.08 0.09 -0.04 1.99 2.14 1faaA1 GLU 2 HG2 0.01 0.01 -0.04 -0.04 2.34 2.28 1faaA1 GLU 2 HG3 0.02 -0.01 0.04 -0.04 2.34 2.35 1faaA1 LEU 3 H 0.02 0.11 0.16 -0.55 8.37 8.12 1faaA1 LEU 3 HA 0.01 0.18 0.82 -0.75 4.35 4.61 1faaA1 LEU 3 HB2 0.02 -0.03 0.08 -0.04 1.64 1.66 1faaA1 LEU 3 HB3 0.02 -0.01 -0.07 -0.04 1.64 1.54 1faaA1 LEU 3 HG 0.02 -0.03 -0.03 -0.04 1.64 1.56 1faaA1 LEU 3 HD13 0.01 -0.04 0.01 -0.04 0.93 0.87 1faaA1 LEU 3 HD23 0.01 0.02 -0.05 -0.04 0.89 0.83 1faaA1 ALA 4 H 0.01 0.23 0.18 -0.55 8.40 8.27 1faaA1 ALA 4 HA 0.01 0.16 0.87 -0.75 4.34 4.63 1faaA1 ALA 4 HB3 0.01 0.02 0.02 -0.04 1.41 1.42 1faaA1 LEU 5 H 0.01 0.20 0.15 -0.55 8.37 8.19 1faaA1 LEU 5 HA 0.01 0.09 0.76 -0.75 4.35 4.46 1faaA1 LEU 5 HB2 0.01 0.14 0.05 -0.04 1.64 1.79 1faaA1 LEU 5 HB3 0.01 -0.04 0.06 -0.04 1.64 1.63 1faaA1 LEU 5 HG 0.02 -0.01 -0.11 -0.04 1.64 1.49 1faaA1 LEU 5 HD13 0.01 0.04 -0.35 -0.04 0.93 0.59 1faaA1 LEU 5 HD23 0.01 -0.00 -0.30 -0.04 0.89 0.56 1faaA1 GLY 6 H 0.01 0.06 0.19 -0.55 8.43 8.14 1faaA1 GLY 6 HA2 0.00 0.30 0.72 -0.51 4.01 4.53 1faaA1 GLY 6 HA3 0.01 0.01 0.34 -0.51 4.01 3.86 1faaA1 THR 7 H 0.00 0.22 0.17 -0.55 8.28 8.12 1faaA1 THR 7 HA 0.01 0.15 0.41 -0.75 4.39 4.20 1faaA1 THR 7 HB 0.00 -0.04 0.10 -0.04 4.32 4.35 1faaA1 THR 7 HG23 0.01 0.03 -0.00 -0.04 1.22 1.21 1faaA1 GLN 8 H 0.01 0.07 -0.17 -0.55 8.47 7.83 1faaA1 GLN 8 HA 0.01 0.10 0.35 -0.75 4.36 4.06 1faaA1 GLN 8 HB2 0.01 0.02 0.09 -0.04 2.15 2.23 1faaA1 GLN 8 HB3 0.01 -0.09 0.06 -0.04 2.02 1.95 1faaA1 GLN 8 HG2 0.01 0.03 -0.23 -0.04 2.40 2.17 1faaA1 GLN 8 HG3 0.01 0.03 -0.00 -0.04 2.39 2.39 1faaA1 GLN 8 HE21 0.01 0.02 -0.01 -0.04 6.97 6.94 1faaA1 GLN 8 HE22 0.01 -0.02 -0.03 -0.04 7.69 7.61 1faaA1 GLU 9 H 0.01 0.05 -0.21 -0.55 8.60 7.90 1faaA1 GLU 9 HA 0.01 0.10 0.46 -0.75 4.29 4.11 1faaA1 GLU 9 HB2 0.01 -0.04 0.16 -0.04 2.09 2.18 1faaA1 GLU 9 HB3 0.01 0.06 -0.03 -0.04 1.99 1.99 1faaA1 GLU 9 HG2 0.01 0.03 0.02 -0.04 2.34 2.36 1faaA1 GLU 9 HG3 0.01 0.05 0.00 -0.04 2.34 2.36 1faaA1 MET 10 H 0.01 0.38 -0.05 -0.55 8.47 8.26 1faaA1 MET 10 HA 0.01 0.06 0.44 -0.75 4.52 4.27 1faaA1 MET 10 HB2 0.01 -0.00 0.10 -0.04 2.15 2.21 1faaA1 MET 10 HB3 0.01 0.04 -0.02 -0.04 2.03 2.01 1faaA1 MET 10 HG2 0.00 0.02 -0.09 -0.04 2.63 2.52 1faaA1 MET 10 HG3 0.00 0.16 -0.15 -0.04 2.56 2.54 1faaA1 MET 10 HE3 -0.00 -0.02 -0.16 -0.04 2.10 1.88 1faaA1 GLU 11 H 0.01 0.63 -0.06 -0.55 8.60 8.64 1faaA1 GLU 11 HA 0.01 0.06 0.46 -0.75 4.29 4.07 1faaA1 GLU 11 HB2 0.01 0.15 0.14 -0.04 2.09 2.35 1faaA1 GLU 11 HB3 0.01 -0.02 -0.03 -0.04 1.99 1.91 1faaA1 GLU 11 HG2 0.01 0.01 0.06 -0.04 2.34 2.37 1faaA1 GLU 11 HG3 0.01 -0.03 0.04 -0.04 2.34 2.32 1faaA1 ALA 12 H 0.01 0.19 -0.43 -0.55 8.40 7.63 1faaA1 ALA 12 HA 0.01 0.07 0.47 -0.75 4.34 4.14 1faaA1 ALA 12 HB3 0.01 0.01 0.11 -0.04 1.41 1.49 1faaA1 ILE 13 H 0.02 0.28 -0.41 -0.55 8.25 7.59 1faaA1 ILE 13 HA 0.02 0.24 1.15 -0.75 4.18 4.85 1faaA1 ILE 13 HB 0.04 -0.07 0.02 -0.04 1.89 1.85 1faaA1 ILE 13 HG12 0.02 0.11 0.14 -0.04 1.49 1.72 1faaA1 ILE 13 HG13 0.03 0.07 -0.16 -0.04 1.21 1.11 1faaA1 ILE 13 HG23 0.02 0.00 -0.15 -0.04 0.93 0.76 1faaA1 ILE 13 HD13 0.02 -0.04 -0.10 -0.04 0.88 0.72 1faaA1 VAL 14 H 0.03 0.25 0.01 -0.55 8.24 7.97 1faaA1 VAL 14 HA 0.06 0.04 0.54 -0.75 4.13 4.02 1faaA1 VAL 14 HB 0.04 0.04 0.15 -0.04 2.12 2.31 1faaA1 VAL 14 HG13 0.04 0.03 0.06 -0.04 0.97 1.05 1faaA1 VAL 14 HG23 0.02 -0.01 0.12 -0.04 0.95 1.04 1faaA1 GLY 15 H 0.06 0.24 0.27 -0.55 8.43 8.46 1faaA1 GLY 15 HA2 -0.02 0.31 0.41 -0.51 4.01 4.20 1faaA1 GLY 15 HA3 -0.01 0.03 0.59 -0.51 4.01 4.12 1faaA1 LYS 16 H 0.02 0.41 -0.31 -0.55 8.42 7.99 1faaA1 LYS 16 HA -0.03 0.12 0.85 -0.75 4.32 4.50 1faaA1 LYS 16 HB2 0.02 0.02 -0.12 -0.04 1.87 1.76 1faaA1 LYS 16 HB3 0.00 -0.12 0.08 -0.04 1.79 1.71 1faaA1 LYS 16 HG2 -0.00 -0.03 -0.29 -0.04 1.46 1.09 1faaA1 LYS 16 HG3 0.01 0.22 -0.43 -0.04 1.46 1.22 1faaA1 LYS 16 HD2 0.02 0.16 0.02 -0.04 1.69 1.84 1faaA1 LYS 16 HD3 0.01 -0.12 -0.02 -0.04 1.68 1.50 1faaA1 LYS 16 HE2 0.01 -0.11 -0.00 -0.04 2.99 2.84 1faaA1 LYS 16 HE3 -0.00 -0.07 -0.06 -0.04 2.99 2.82 1faaA1 VAL 17 H 0.01 0.13 0.14 -0.55 8.24 7.98 1faaA1 VAL 17 HA 0.11 0.35 0.83 -0.75 4.13 4.67 1faaA1 VAL 17 HB 0.06 -0.05 0.07 -0.04 2.12 2.15 1faaA1 VAL 17 HG13 0.24 -0.03 -0.33 -0.04 0.97 0.81 1faaA1 VAL 17 HG23 -0.05 0.00 -0.20 -0.04 0.95 0.66 1faaA1 THR 18 H 0.13 0.55 0.32 -0.55 8.28 8.74 1faaA1 THR 18 HA 0.07 0.16 1.04 -0.75 4.39 4.90 1faaA1 THR 18 HB 0.08 -0.03 0.05 -0.04 4.32 4.38 1faaA1 THR 18 HG23 0.05 0.01 -0.11 -0.04 1.22 1.13 1faaA1 GLU 19 H 0.07 0.17 0.16 -0.55 8.60 8.46 1faaA1 GLU 19 HA 0.13 0.16 0.85 -0.75 4.29 4.67 1faaA1 GLU 19 HB2 0.11 -0.01 0.05 -0.04 2.09 2.20 1faaA1 GLU 19 HB3 0.07 -0.01 0.15 -0.04 1.99 2.16 1faaA1 GLU 19 HG2 0.07 -0.04 -0.19 -0.04 2.34 2.15 1faaA1 GLU 19 HG3 0.13 0.13 0.07 -0.04 2.34 2.63 1faaA1 VAL 20 H 0.08 0.61 0.41 -0.55 8.24 8.79 1faaA1 VAL 20 HA 0.06 0.19 0.89 -0.75 4.13 4.51 1faaA1 VAL 20 HB 0.11 -0.13 -0.07 -0.04 2.12 1.98 1faaA1 VAL 20 HG13 0.10 0.06 -0.23 -0.04 0.97 0.85 1faaA1 VAL 20 HG23 0.12 0.01 -0.18 -0.04 0.95 0.86 1faaA1 ASN 21 H 0.05 0.05 0.19 -0.55 8.53 8.27 1faaA1 ASN 21 HA -0.02 0.26 0.84 -0.75 4.76 5.08 1faaA1 ASN 21 HB2 0.00 -0.02 0.18 -0.04 2.88 3.00 1faaA1 ASN 21 HB3 0.01 0.14 -0.04 -0.04 2.79 2.86 1faaA1 ASN 21 HD21 0.03 0.10 -0.00 -0.04 7.03 7.12 1faaA1 ASN 21 HD22 0.02 0.07 0.02 -0.04 7.74 7.81 1faaA1 LYS 22 H 0.00 0.22 0.15 -0.55 8.42 8.24 1faaA1 LYS 22 HA 0.04 0.11 0.41 -0.75 4.32 4.12 1faaA1 LYS 22 HB2 0.07 0.08 0.18 -0.04 1.87 2.16 1faaA1 LYS 22 HB3 0.01 -0.09 0.21 -0.04 1.79 1.88 1faaA1 LYS 22 HG2 0.02 0.15 0.23 -0.04 1.46 1.81 1faaA1 LYS 22 HG3 0.01 -0.11 0.15 -0.04 1.46 1.47 1faaA1 LYS 22 HD2 0.04 -0.16 -0.06 -0.04 1.69 1.47 1faaA1 LYS 22 HD3 0.05 0.05 -0.22 -0.04 1.68 1.52 1faaA1 LYS 22 HE2 0.03 0.01 0.03 -0.04 2.99 3.02 1faaA1 LYS 22 HE3 0.02 0.22 0.13 -0.04 2.99 3.32 1faaA1 ASP 23 H 0.06 -0.10 -0.58 -0.55 8.40 7.23 1faaA1 ASP 23 HA 0.11 0.27 0.89 -0.75 4.63 5.15 1faaA1 ASP 23 HB2 0.05 -0.06 0.02 -0.04 2.71 2.68 1faaA1 ASP 23 HB3 0.06 0.08 0.02 -0.04 2.70 2.82 1faaA1 THR 24 H 0.08 0.00 0.02 -0.55 8.28 7.83 1faaA1 THR 24 HA 0.06 0.30 0.91 -0.75 4.39 4.91 1faaA1 THR 24 HB 0.04 0.09 0.11 -0.04 4.32 4.52 1faaA1 THR 24 HG23 0.04 0.01 -0.07 -0.04 1.22 1.16 1faaA1 PHE 25 H 0.16 0.26 -0.07 -0.55 8.34 8.14 1faaA1 PHE 25 HA -0.12 0.09 0.36 -0.75 4.62 4.20 1faaA1 PHE 25 HB2 -0.19 0.02 -0.02 -0.04 3.15 2.92 1faaA1 PHE 25 HB3 -0.30 -0.03 0.05 -0.04 3.06 2.74 1faaA1 PHE 25 HD2 -0.92 -0.01 -0.12 -0.04 7.28 6.19 1faaA1 PHE 25 HE2 -1.00 0.05 -0.17 -0.04 7.38 6.22 1faaA1 PHE 25 HZ -0.46 0.05 -0.18 -0.04 7.32 6.69 1faaA1 TRP 26 H 0.11 0.14 -0.12 -0.55 7.97 7.55 1faaA1 TRP 26 HA -0.40 0.04 0.36 -0.75 4.62 3.86 1faaA1 TRP 26 HB2 0.01 0.06 0.02 -0.04 3.23 3.27 1faaA1 TRP 26 HB3 -0.05 0.04 -0.06 -0.04 3.23 3.12 1faaA1 TRP 26 HD1 0.13 0.04 0.01 -0.04 7.22 7.37 1faaA1 TRP 26 HE1 0.17 0.00 -0.03 -0.04 10.20 10.30 1faaA1 TRP 26 HE3 -0.15 -0.08 -0.02 -0.04 7.59 7.30 1faaA1 TRP 26 HZ2 0.16 0.04 -0.08 -0.04 7.44 7.53 1faaA1 TRP 26 HZ3 -0.03 0.01 -0.11 -0.04 7.13 6.96 1faaA1 TRP 26 HH2 0.11 0.07 -0.10 -0.04 7.19 7.23 1faaA1 PRO 27 HA 0.06 0.07 0.45 -0.51 4.44 4.50 1faaA1 PRO 27 HB2 0.03 0.06 -0.07 -0.04 2.28 2.26 1faaA1 PRO 27 HB3 0.04 0.04 0.04 -0.04 2.02 2.11 1faaA1 PRO 27 HG2 0.07 0.15 0.11 -0.04 2.03 2.32 1faaA1 PRO 27 HG3 0.09 0.05 0.04 -0.04 2.03 2.16 1faaA1 PRO 27 HD2 0.08 -0.06 -0.71 -0.04 3.68 2.95 1faaA1 PRO 27 HD3 0.22 0.06 -0.08 -0.04 3.65 3.80 1faaA1 ILE 28 H -0.07 0.38 -0.47 -0.55 8.25 7.53 1faaA1 ILE 28 HA -0.03 0.05 0.51 -0.75 4.18 3.96 1faaA1 ILE 28 HB -0.13 0.16 0.14 -0.04 1.89 2.01 1faaA1 ILE 28 HG12 -0.01 -0.04 -0.07 -0.04 1.49 1.33 1faaA1 ILE 28 HG13 -0.01 0.02 -0.02 -0.04 1.21 1.16 1faaA1 ILE 28 HG23 -0.05 -0.00 -0.24 -0.04 0.93 0.60 1faaA1 ILE 28 HD13 0.02 -0.02 -0.08 -0.04 0.88 0.76 1faaA1 VAL 29 H -0.35 0.48 0.05 -0.55 8.24 7.88 1faaA1 VAL 29 HA -0.16 0.08 0.35 -0.75 4.13 3.65 1faaA1 VAL 29 HB -0.34 -0.00 0.08 -0.04 2.12 1.81 1faaA1 VAL 29 HG13 0.01 0.00 -0.20 -0.04 0.97 0.74 1faaA1 VAL 29 HG23 -0.99 0.03 -0.09 -0.04 0.95 -0.15 1faaA1 LYS 30 H 0.03 0.72 -0.17 -0.55 8.42 8.46 1faaA1 LYS 30 HA 0.05 0.02 0.40 -0.75 4.32 4.04 1faaA1 LYS 30 HB2 0.05 0.06 0.08 -0.04 1.87 2.01 1faaA1 LYS 30 HB3 0.03 -0.03 -0.00 -0.04 1.79 1.74 1faaA1 LYS 30 HG2 0.04 -0.02 0.00 -0.04 1.46 1.44 1faaA1 LYS 30 HG3 0.20 -0.04 0.01 -0.04 1.46 1.59 1faaA1 LYS 30 HD2 0.14 -0.08 -0.27 -0.04 1.69 1.44 1faaA1 LYS 30 HD3 0.04 -0.01 -0.08 -0.04 1.68 1.59 1faaA1 LYS 30 HE2 -0.05 -0.00 -0.04 -0.04 2.99 2.86 1faaA1 LYS 30 HE3 -0.10 0.02 -0.03 -0.04 2.99 2.84 1faaA1 ALA 31 H -0.01 0.29 -0.49 -0.55 8.40 7.65 1faaA1 ALA 31 HA 0.00 0.07 0.57 -0.75 4.34 4.23 1faaA1 ALA 31 HB3 -0.00 -0.02 -0.01 -0.04 1.41 1.34 1faaA1 ALA 32 H -0.02 0.35 -0.54 -0.55 8.40 7.64 1faaA1 ALA 32 HA -0.01 0.00 0.31 -0.75 4.34 3.89 1faaA1 ALA 32 HB3 -0.03 0.07 0.03 -0.04 1.41 1.43 1faaA1 GLY 33 H 0.00 0.17 -0.41 -0.55 8.43 7.65 1faaA1 GLY 33 HA2 0.00 0.02 0.28 -0.51 4.01 3.80 1faaA1 GLY 33 HA3 0.00 -0.00 0.45 -0.51 4.01 3.95 1faaA1 ASP 34 H 0.00 0.11 0.20 -0.55 8.40 8.16 1faaA1 ASP 34 HA 0.00 0.11 0.78 -0.75 4.63 4.77 1faaA1 ASP 34 HB2 0.00 0.05 0.16 -0.04 2.71 2.89 1faaA1 ASP 34 HB3 0.00 -0.05 0.05 -0.04 2.70 2.67 1faaA1 LYS 35 H -0.00 0.38 -0.14 -0.55 8.42 8.10 1faaA1 LYS 35 HA -0.01 0.13 0.60 -0.75 4.32 4.29 1faaA1 LYS 35 HB2 -0.01 0.20 0.16 -0.04 1.87 2.19 1faaA1 LYS 35 HB3 -0.01 0.04 -0.08 -0.04 1.79 1.70 1faaA1 LYS 35 HG2 0.01 0.06 0.06 -0.04 1.46 1.55 1faaA1 LYS 35 HG3 0.00 -0.11 0.05 -0.04 1.46 1.36 1faaA1 LYS 35 HD2 0.01 -0.02 -0.11 -0.04 1.69 1.52 1faaA1 LYS 35 HD3 0.02 -0.02 -0.13 -0.04 1.68 1.51 1faaA1 LYS 35 HE2 0.01 -0.04 0.01 -0.04 2.99 2.93 1faaA1 LYS 35 HE3 0.01 -0.05 -0.02 -0.04 2.99 2.89 1faaA1 PRO 36 HA -0.04 0.20 0.66 -0.51 4.44 4.75 1faaA1 PRO 36 HB2 -0.12 -0.09 -0.01 -0.04 2.28 2.02 1faaA1 PRO 36 HB3 -0.06 -0.00 0.06 -0.04 2.02 1.97 1faaA1 PRO 36 HG2 -0.05 -0.01 -0.06 -0.04 2.03 1.88 1faaA1 PRO 36 HG3 -0.03 0.16 -0.06 -0.04 2.03 2.06 1faaA1 PRO 36 HD2 -0.03 0.24 0.36 -0.04 3.68 4.21 1faaA1 PRO 36 HD3 -0.01 0.17 0.34 -0.04 3.65 4.11 1faaA1 VAL 37 H -0.06 0.62 0.39 -0.55 8.24 8.64 1faaA1 VAL 37 HA -0.13 0.23 1.01 -0.75 4.13 4.49 1faaA1 VAL 37 HB -0.05 -0.14 0.07 -0.04 2.12 1.97 1faaA1 VAL 37 HG13 -0.03 -0.02 -0.17 -0.04 0.97 0.71 1faaA1 VAL 37 HG23 -0.07 0.03 -0.14 -0.04 0.95 0.72 1faaA1 VAL 38 H -0.22 0.88 0.38 -0.55 8.24 8.73 1faaA1 VAL 38 HA -0.02 0.30 1.15 -0.75 4.13 4.81 1faaA1 VAL 38 HB -0.47 -0.02 0.07 -0.04 2.12 1.65 1faaA1 VAL 38 HG13 0.25 -0.03 -0.20 -0.04 0.97 0.95 1faaA1 VAL 38 HG23 -0.40 0.01 -0.21 -0.04 0.95 0.30 1faaA1 LEU 39 H 0.11 0.68 0.32 -0.55 8.37 8.93 1faaA1 LEU 39 HA 0.17 0.25 1.01 -0.75 4.35 5.02 1faaA1 LEU 39 HB2 0.09 0.03 -0.16 -0.04 1.64 1.56 1faaA1 LEU 39 HB3 -0.02 -0.02 0.10 -0.04 1.64 1.66 1faaA1 LEU 39 HG -0.12 -0.02 -0.50 -0.04 1.64 0.96 1faaA1 LEU 39 HD13 -0.01 0.00 -0.34 -0.04 0.93 0.54 1faaA1 LEU 39 HD23 -0.55 -0.01 -0.18 -0.04 0.89 0.11 1faaA1 ASP 40 H 0.14 0.67 0.28 -0.55 8.40 8.94 1faaA1 ASP 40 HA -0.28 0.15 0.79 -0.75 4.63 4.54 1faaA1 ASP 40 HB2 -0.68 0.02 0.02 -0.04 2.71 2.03 1faaA1 ASP 40 HB3 -0.19 0.08 0.26 -0.04 2.70 2.81 1faaA1 MET 41 H -0.34 0.88 0.38 -0.55 8.47 8.85 1faaA1 MET 41 HA -0.20 0.17 0.94 -0.75 4.52 4.67 1faaA1 MET 41 HB2 -0.23 0.04 0.28 -0.04 2.15 2.20 1faaA1 MET 41 HB3 -0.23 -0.02 0.05 -0.04 2.03 1.79 1faaA1 MET 41 HG2 -0.24 -0.05 -0.10 -0.04 2.63 2.20 1faaA1 MET 41 HG3 -0.19 -0.00 -0.22 -0.04 2.56 2.11 1faaA1 MET 41 HE3 -0.18 0.00 -0.13 -0.04 2.10 1.75 1faaA1 PHE 42 H -0.53 0.57 0.34 -0.55 8.34 8.18 1faaA1 PHE 42 HA -0.31 0.11 0.91 -0.75 4.62 4.58 1faaA1 PHE 42 HB2 -0.24 -0.04 0.09 -0.04 3.15 2.93 1faaA1 PHE 42 HB3 -0.24 0.04 -0.21 -0.04 3.06 2.61 1faaA1 PHE 42 HD2 -0.18 0.10 -0.27 -0.04 7.28 6.89 1faaA1 PHE 42 HE2 -0.08 -0.04 -0.26 -0.04 7.38 6.96 1faaA1 PHE 42 HZ -0.05 0.01 -0.20 -0.04 7.32 7.04 1faaA1 THR 43 H -0.22 0.24 0.22 -0.55 8.28 7.97 1faaA1 THR 43 HA -0.38 0.13 0.76 -0.75 4.39 4.15 1faaA1 THR 43 HB -0.77 0.01 0.09 -0.04 4.32 3.61 1faaA1 THR 43 HG23 -0.41 0.06 -0.18 -0.04 1.22 0.65 1faaA1 GLN 44 H -0.11 0.19 0.10 -0.55 8.47 8.10 1faaA1 GLN 44 HA 0.06 0.14 0.39 -0.75 4.36 4.20 1faaA1 GLN 44 HB2 0.12 -0.01 0.06 -0.04 2.15 2.29 1faaA1 GLN 44 HB3 0.09 0.08 0.07 -0.04 2.02 2.22 1faaA1 GLN 44 HG2 0.03 -0.08 0.04 -0.04 2.40 2.35 1faaA1 GLN 44 HG3 0.06 0.05 0.02 -0.04 2.39 2.49 1faaA1 GLN 44 HE21 0.26 0.06 -0.07 -0.04 6.97 7.17 1faaA1 GLN 44 HE22 0.09 -0.05 -0.05 -0.04 7.69 7.64 1faaA1 TRP 45 H -0.54 0.01 -0.39 -0.55 7.97 6.51 1faaA1 TRP 45 HA 0.02 0.26 0.76 -0.75 4.62 4.90 1faaA1 TRP 45 HB2 0.01 0.04 0.16 -0.04 3.23 3.39 1faaA1 TRP 45 HB3 0.01 0.03 0.01 -0.04 3.23 3.23 1faaA1 TRP 45 HD1 -0.01 -0.03 -0.01 -0.04 7.22 7.13 1faaA1 TRP 45 HE1 -0.03 0.05 -0.01 -0.04 10.20 10.18 1faaA1 TRP 45 HE3 0.00 -0.01 -0.12 -0.04 7.59 7.42 1faaA1 TRP 45 HZ2 -0.03 0.06 -0.04 -0.04 7.44 7.39 1faaA1 TRP 45 HZ3 -0.00 0.02 -0.02 -0.04 7.13 7.08 1faaA1 TRP 45 HH2 -0.02 0.04 -0.02 -0.04 7.19 7.15 1faaA1 CYS 46 H -0.29 0.41 -0.39 -0.55 8.50 7.69 1faaA1 CYS 46 HA -0.09 0.17 0.82 -0.75 4.58 4.72 1faaA1 CYS 46 HB2 -0.76 -0.00 0.03 -0.04 2.97 2.20 1faaA1 CYS 46 HB3 -0.28 0.09 0.24 -0.04 2.97 2.98 1faaA1 GLY 47 H 0.07 0.28 0.20 -0.55 8.43 8.44 1faaA1 GLY 47 HA2 0.02 0.09 0.36 -0.51 4.01 3.97 1faaA1 GLY 47 HA3 0.04 0.12 0.35 -0.51 4.01 4.01 1faaA1 PRO 48 HA 0.02 0.09 0.45 -0.51 4.44 4.49 1faaA1 PRO 48 HB2 0.01 0.03 0.01 -0.04 2.28 2.29 1faaA1 PRO 48 HB3 0.04 0.04 0.13 -0.04 2.02 2.18 1faaA1 PRO 48 HG2 0.03 0.10 0.11 -0.04 2.03 2.23 1faaA1 PRO 48 HG3 0.03 0.08 0.11 -0.04 2.03 2.21 1faaA1 PRO 48 HD2 0.01 0.06 0.08 -0.04 3.68 3.78 1faaA1 PRO 48 HD3 0.04 0.13 0.21 -0.04 3.65 3.99 1faaA1 CYS 49 H -0.05 0.09 -0.66 -0.55 8.50 7.33 1faaA1 CYS 49 HA -0.05 0.04 0.34 -0.75 4.58 4.16 1faaA1 CYS 49 HB2 -0.10 0.35 0.14 -0.04 2.97 3.32 1faaA1 CYS 49 HB3 -0.11 -0.01 -0.03 -0.04 2.97 2.78 1faaA1 LYS 50 H -0.06 0.45 0.04 -0.55 8.42 8.30 1faaA1 LYS 50 HA -0.11 0.03 0.48 -0.75 4.32 3.96 1faaA1 LYS 50 HB2 -0.03 0.04 0.09 -0.04 1.87 1.93 1faaA1 LYS 50 HB3 -0.05 -0.01 0.07 -0.04 1.79 1.76 1faaA1 LYS 50 HG2 -0.08 -0.08 0.04 -0.04 1.46 1.31 1faaA1 LYS 50 HG3 -0.03 0.11 0.04 -0.04 1.46 1.54 1faaA1 LYS 50 HD2 -0.03 -0.02 0.00 -0.04 1.69 1.61 1faaA1 LYS 50 HD3 -0.01 0.02 -0.01 -0.04 1.68 1.63 1faaA1 LYS 50 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.92 1faaA1 LYS 50 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.94 1faaA1 ALA 51 H -0.02 0.47 -0.12 -0.55 8.40 8.19 1faaA1 ALA 51 HA -0.02 0.05 0.38 -0.75 4.34 3.99 1faaA1 ALA 51 HB3 0.00 0.01 0.08 -0.04 1.41 1.46 1faaA1 MET 52 H -0.01 0.35 -0.40 -0.55 8.47 7.86 1faaA1 MET 52 HA 0.00 0.05 0.62 -0.75 4.52 4.44 1faaA1 MET 52 HB2 0.06 0.18 0.16 -0.04 2.15 2.52 1faaA1 MET 52 HB3 0.10 -0.05 -0.07 -0.04 2.03 1.97 1faaA1 MET 52 HG2 0.09 0.02 0.04 -0.04 2.63 2.73 1faaA1 MET 52 HG3 0.16 -0.07 0.01 -0.04 2.56 2.62 1faaA1 MET 52 HE3 0.10 -0.01 -0.09 -0.04 2.10 2.06 1faaA1 ALA 53 H -0.04 0.38 -0.29 -0.55 8.40 7.90 1faaA1 ALA 53 HA -0.00 -0.05 0.31 -0.75 4.34 3.85 1faaA1 ALA 53 HB3 -0.08 0.03 0.11 -0.04 1.41 1.44 1faaA1 PRO 54 HA -0.03 0.07 0.51 -0.51 4.44 4.49 1faaA1 PRO 54 HB2 -0.04 0.04 -0.03 -0.04 2.28 2.20 1faaA1 PRO 54 HB3 -0.04 0.03 0.07 -0.04 2.02 2.04 1faaA1 PRO 54 HG2 -0.03 0.05 0.04 -0.04 2.03 2.05 1faaA1 PRO 54 HG3 -0.03 0.01 0.03 -0.04 2.03 2.00 1faaA1 PRO 54 HD2 -0.03 0.29 -0.23 -0.04 3.68 3.66 1faaA1 PRO 54 HD3 -0.03 0.25 0.07 -0.04 3.65 3.89 1faaA1 LYS 55 H -0.03 0.33 -0.23 -0.55 8.42 7.94 1faaA1 LYS 55 HA -0.07 0.07 0.53 -0.75 4.32 4.09 1faaA1 LYS 55 HB2 -0.05 0.11 0.14 -0.04 1.87 2.04 1faaA1 LYS 55 HB3 -0.12 -0.05 0.04 -0.04 1.79 1.62 1faaA1 LYS 55 HG2 -0.17 -0.00 0.02 -0.04 1.46 1.26 1faaA1 LYS 55 HG3 -0.11 0.07 0.08 -0.04 1.46 1.46 1faaA1 LYS 55 HD2 -0.25 -0.02 0.05 -0.04 1.69 1.42 1faaA1 LYS 55 HD3 -0.67 -0.05 0.02 -0.04 1.68 0.94 1faaA1 LYS 55 HE2 -0.43 -0.05 0.01 -0.04 2.99 2.49 1faaA1 LYS 55 HE3 -0.24 0.00 0.01 -0.04 2.99 2.72 1faaA1 TYR 56 H 0.11 0.54 -0.09 -0.55 8.29 8.30 1faaA1 TYR 56 HA -0.08 0.01 0.36 -0.75 4.56 4.09 1faaA1 TYR 56 HB2 0.03 0.01 -0.01 -0.04 3.06 3.04 1faaA1 TYR 56 HB3 -0.01 0.14 0.05 -0.04 2.98 3.11 1faaA1 TYR 56 HD2 0.02 -0.01 -0.13 -0.04 7.15 6.99 1faaA1 TYR 56 HE2 0.22 0.01 -0.20 -0.04 6.85 6.84 1faaA1 GLU 57 H 0.01 0.46 -0.22 -0.55 8.60 8.31 1faaA1 GLU 57 HA -0.18 0.04 0.33 -0.75 4.29 3.73 1faaA1 GLU 57 HB2 -0.05 0.10 0.04 -0.04 2.09 2.14 1faaA1 GLU 57 HB3 -0.07 -0.00 0.04 -0.04 1.99 1.93 1faaA1 GLU 57 HG2 0.01 -0.07 -0.01 -0.04 2.34 2.23 1faaA1 GLU 57 HG3 0.01 0.37 0.08 -0.04 2.34 2.75 1faaA1 LYS 58 H -0.10 0.29 -0.47 -0.55 8.42 7.58 1faaA1 LYS 58 HA -0.11 0.07 0.49 -0.75 4.32 4.01 1faaA1 LYS 58 HB2 -0.08 0.08 0.16 -0.04 1.87 2.00 1faaA1 LYS 58 HB3 -0.08 0.09 0.15 -0.04 1.79 1.91 1faaA1 LYS 58 HG2 -0.06 -0.04 -0.01 -0.04 1.46 1.31 1faaA1 LYS 58 HG3 -0.07 -0.02 -0.07 -0.04 1.46 1.25 1faaA1 LYS 58 HD2 -0.07 0.03 0.05 -0.04 1.69 1.66 1faaA1 LYS 58 HD3 -0.06 -0.02 0.01 -0.04 1.68 1.57 1faaA1 LYS 58 HE2 -0.06 -0.02 -0.01 -0.04 2.99 2.87 1faaA1 LYS 58 HE3 -0.07 0.01 0.01 -0.04 2.99 2.90 1faaA1 LEU 59 H -0.19 0.50 -0.10 -0.55 8.37 8.03 1faaA1 LEU 59 HA -0.02 -0.01 0.40 -0.75 4.35 3.97 1faaA1 LEU 59 HB2 -0.41 0.18 0.17 -0.04 1.64 1.54 1faaA1 LEU 59 HB3 -0.34 -0.01 -0.07 -0.04 1.64 1.18 1faaA1 LEU 59 HG -0.02 0.06 0.00 -0.04 1.64 1.64 1faaA1 LEU 59 HD13 0.06 -0.02 -0.09 -0.04 0.93 0.84 1faaA1 LEU 59 HD23 0.14 -0.01 -0.01 -0.04 0.89 0.96 1faaA1 ALA 60 H -0.66 0.39 -0.33 -0.55 8.40 7.25 1faaA1 ALA 60 HA -1.01 0.07 0.32 -0.75 4.34 2.97 1faaA1 ALA 60 HB3 -0.47 0.02 -0.17 -0.04 1.41 0.75 1faaA1 GLU 61 H -0.21 0.26 -0.44 -0.55 8.60 7.66 1faaA1 GLU 61 HA -0.08 0.14 0.61 -0.75 4.29 4.20 1faaA1 GLU 61 HB2 -0.10 0.06 0.12 -0.04 2.09 2.13 1faaA1 GLU 61 HB3 -0.08 -0.10 0.06 -0.04 1.99 1.84 1faaA1 GLU 61 HG2 -0.08 0.07 0.08 -0.04 2.34 2.37 1faaA1 GLU 61 HG3 -0.12 0.40 0.17 -0.04 2.34 2.76 1faaA1 GLU 62 H -0.13 0.36 -0.12 -0.55 8.60 8.15 1faaA1 GLU 62 HA -0.17 0.04 0.57 -0.75 4.29 3.98 1faaA1 GLU 62 HB2 -0.20 0.06 0.15 -0.04 2.09 2.07 1faaA1 GLU 62 HB3 -0.48 -0.07 0.01 -0.04 1.99 1.41 1faaA1 GLU 62 HG2 -0.14 -0.06 0.02 -0.04 2.34 2.11 1faaA1 GLU 62 HG3 -0.12 0.08 0.03 -0.04 2.34 2.29 1faaA1 TYR 63 H 0.07 0.56 -0.11 -0.55 8.29 8.26 1faaA1 TYR 63 HA 0.03 0.09 0.89 -0.75 4.56 4.82 1faaA1 TYR 63 HB2 0.24 0.09 0.14 -0.04 3.06 3.50 1faaA1 TYR 63 HB3 0.14 -0.06 -0.00 -0.04 2.98 3.02 1faaA1 TYR 63 HD2 0.02 0.13 0.01 -0.04 7.15 7.27 1faaA1 TYR 63 HE2 0.02 -0.03 -0.04 -0.04 6.85 6.75 1faaA1 LEU 64 H 0.04 0.24 0.02 -0.55 8.37 8.12 1faaA1 LEU 64 HA 0.08 0.16 0.55 -0.75 4.35 4.39 1faaA1 LEU 64 HB2 0.02 -0.04 0.04 -0.04 1.64 1.62 1faaA1 LEU 64 HB3 0.02 -0.01 0.11 -0.04 1.64 1.73 1faaA1 LEU 64 HG -0.02 0.07 -0.05 -0.04 1.64 1.61 1faaA1 LEU 64 HD13 -0.01 -0.02 0.02 -0.04 0.93 0.88 1faaA1 LEU 64 HD23 -0.00 0.05 -0.09 -0.04 0.89 0.81 1faaA1 ASP 65 H 0.13 0.05 -0.33 -0.55 8.40 7.70 1faaA1 ASP 65 HA 0.05 0.20 0.84 -0.75 4.63 4.96 1faaA1 ASP 65 HB2 0.04 0.02 0.20 -0.04 2.71 2.92 1faaA1 ASP 65 HB3 0.05 -0.03 0.03 -0.04 2.70 2.70 1faaA1 VAL 66 H 0.13 0.40 -0.36 -0.55 8.24 7.87 1faaA1 VAL 66 HA -0.05 0.25 0.73 -0.75 4.13 4.30 1faaA1 VAL 66 HB 0.23 0.08 -0.02 -0.04 2.12 2.36 1faaA1 VAL 66 HG13 -0.60 -0.02 -0.25 -0.04 0.97 0.05 1faaA1 VAL 66 HG23 -0.02 -0.03 -0.24 -0.04 0.95 0.62 1faaA1 ILE 67 H -0.13 0.68 0.23 -0.55 8.25 8.47 1faaA1 ILE 67 HA 0.07 0.18 0.93 -0.75 4.18 4.61 1faaA1 ILE 67 HB -0.05 -0.02 0.14 -0.04 1.89 1.92 1faaA1 ILE 67 HG12 0.02 0.05 -0.11 -0.04 1.49 1.41 1faaA1 ILE 67 HG13 -0.01 0.03 -0.20 -0.04 1.21 0.99 1faaA1 ILE 67 HG23 0.02 -0.02 -0.22 -0.04 0.93 0.67 1faaA1 ILE 67 HD13 -0.01 -0.02 -0.10 -0.04 0.88 0.71 1faaA1 PHE 68 H 0.27 0.35 0.21 -0.55 8.34 8.61 1faaA1 PHE 68 HA 0.03 0.15 1.02 -0.75 4.62 5.07 1faaA1 PHE 68 HB2 -0.14 0.17 0.16 -0.04 3.15 3.29 1faaA1 PHE 68 HB3 -0.38 -0.07 -0.03 -0.04 3.06 2.54 1faaA1 PHE 68 HD2 -0.54 0.05 -0.10 -0.04 7.28 6.65 1faaA1 PHE 68 HE2 -0.12 0.06 -0.12 -0.04 7.38 7.17 1faaA1 PHE 68 HZ -0.19 -0.02 -0.18 -0.04 7.32 6.89 1faaA1 LEU 69 H 0.24 0.78 0.45 -0.55 8.37 9.30 1faaA1 LEU 69 HA 0.19 0.19 1.05 -0.75 4.35 5.04 1faaA1 LEU 69 HB2 0.17 -0.08 -0.01 -0.04 1.64 1.68 1faaA1 LEU 69 HB3 0.15 -0.02 0.12 -0.04 1.64 1.85 1faaA1 LEU 69 HG 0.08 0.05 -0.33 -0.04 1.64 1.40 1faaA1 LEU 69 HD13 0.10 -0.03 -0.14 -0.04 0.93 0.82 1faaA1 LEU 69 HD23 0.07 0.04 -0.18 -0.04 0.89 0.78 1faaA1 LYS 70 H 0.16 0.54 0.39 -0.55 8.42 8.95 1faaA1 LYS 70 HA 0.16 0.14 0.90 -0.75 4.32 4.76 1faaA1 LYS 70 HB2 0.35 0.01 0.03 -0.04 1.87 2.21 1faaA1 LYS 70 HB3 0.15 0.05 -0.15 -0.04 1.79 1.80 1faaA1 LYS 70 HG2 0.17 0.07 -0.27 -0.04 1.46 1.38 1faaA1 LYS 70 HG3 0.26 -0.08 -0.13 -0.04 1.46 1.46 1faaA1 LYS 70 HD2 0.03 0.04 -0.19 -0.04 1.69 1.52 1faaA1 LYS 70 HD3 0.07 0.04 -0.27 -0.04 1.68 1.47 1faaA1 LYS 70 HE2 0.03 -0.06 -0.13 -0.04 2.99 2.79 1faaA1 LYS 70 HE3 -0.52 -0.01 -0.13 -0.04 2.99 2.30 1faaA1 LEU 71 H 0.05 0.69 0.29 -0.55 8.37 8.86 1faaA1 LEU 71 HA -0.09 0.22 0.98 -0.75 4.35 4.71 1faaA1 LEU 71 HB2 -0.20 0.01 -0.19 -0.04 1.64 1.22 1faaA1 LEU 71 HB3 -0.24 0.00 -0.00 -0.04 1.64 1.36 1faaA1 LEU 71 HG -0.26 0.04 -0.47 -0.04 1.64 0.92 1faaA1 LEU 71 HD13 -0.15 0.01 -0.11 -0.04 0.93 0.64 1faaA1 LEU 71 HD23 -0.32 -0.00 -0.20 -0.04 0.89 0.33 1faaA1 ASP 72 H -0.29 0.22 0.14 -0.55 8.40 7.92 1faaA1 ASP 72 HA -1.45 0.14 0.55 -0.75 4.63 3.11 1faaA1 ASP 72 HB2 -0.24 0.07 0.06 -0.04 2.71 2.55 1faaA1 ASP 72 HB3 -0.20 -0.05 0.17 -0.04 2.70 2.57 1faaA1 CYS 73 H -0.53 0.88 0.36 -0.55 8.50 8.67 1faaA1 CYS 73 HA -0.20 0.07 0.54 -0.75 4.58 4.23 1faaA1 CYS 73 HB2 -0.25 0.02 0.12 -0.04 2.97 2.82 1faaA1 CYS 73 HB3 -0.14 0.02 0.04 -0.04 2.97 2.85 1faaA1 ASN 74 H -0.12 0.29 -0.03 -0.55 8.53 8.12 1faaA1 ASN 74 HA -0.01 0.27 0.80 -0.75 4.76 5.07 1faaA1 ASN 74 HB2 -0.01 -0.10 0.21 -0.04 2.88 2.94 1faaA1 ASN 74 HB3 -0.05 0.03 -0.07 -0.04 2.79 2.66 1faaA1 ASN 74 HD21 -0.03 0.04 0.03 -0.04 7.03 7.03 1faaA1 ASN 74 HD22 -0.02 0.06 0.02 -0.04 7.74 7.76 1faaA1 GLN 75 H -0.00 0.16 0.16 -0.55 8.47 8.24 1faaA1 GLN 75 HA -0.00 0.18 0.52 -0.75 4.36 4.31 1faaA1 GLN 75 HB2 0.01 0.05 0.14 -0.04 2.15 2.31 1faaA1 GLN 75 HB3 0.00 -0.05 0.17 -0.04 2.02 2.10 1faaA1 GLN 75 HG2 0.00 0.04 -0.02 -0.04 2.40 2.39 1faaA1 GLN 75 HG3 0.00 0.00 -0.18 -0.04 2.39 2.18 1faaA1 GLN 75 HE21 0.00 0.04 0.01 -0.04 6.97 6.98 1faaA1 GLN 75 HE22 0.00 0.01 0.00 -0.04 7.69 7.67 1faaA1 GLU 76 H -0.01 0.10 0.06 -0.55 8.60 8.20 1faaA1 GLU 76 HA -0.00 0.17 0.50 -0.75 4.29 4.20 1faaA1 GLU 76 HB2 0.00 0.09 0.13 -0.04 2.09 2.27 1faaA1 GLU 76 HB3 -0.01 -0.03 0.16 -0.04 1.99 2.07 1faaA1 GLU 76 HG2 -0.01 0.03 -0.01 -0.04 2.34 2.32 1faaA1 GLU 76 HG3 -0.02 -0.01 -0.45 -0.04 2.34 1.82 1faaA1 ASN 77 H -0.04 0.08 -0.53 -0.55 8.53 7.50 1faaA1 ASN 77 HA -0.03 0.14 0.92 -0.75 4.76 5.04 1faaA1 ASN 77 HB2 -0.10 0.08 0.10 -0.04 2.88 2.92 1faaA1 ASN 77 HB3 -0.10 -0.01 0.14 -0.04 2.79 2.77 1faaA1 ASN 77 HD21 -0.07 0.01 0.14 -0.04 7.03 7.07 1faaA1 ASN 77 HD22 -0.13 0.51 0.19 -0.04 7.74 8.26 1faaA1 LYS 78 H -0.02 0.38 -0.31 -0.55 8.42 7.91 1faaA1 LYS 78 HA -0.03 0.08 0.36 -0.75 4.32 3.97 1faaA1 LYS 78 HB2 -0.01 0.09 0.23 -0.04 1.87 2.14 1faaA1 LYS 78 HB3 -0.00 -0.01 0.12 -0.04 1.79 1.85 1faaA1 LYS 78 HG2 -0.00 0.00 -0.10 -0.04 1.46 1.32 1faaA1 LYS 78 HG3 -0.01 -0.04 0.03 -0.04 1.46 1.40 1faaA1 LYS 78 HD2 -0.00 -0.00 0.02 -0.04 1.69 1.67 1faaA1 LYS 78 HD3 0.00 0.00 0.01 -0.04 1.68 1.65 1faaA1 LYS 78 HE2 0.00 0.00 -0.01 -0.04 2.99 2.94 1faaA1 LYS 78 HE3 0.00 0.01 -0.02 -0.04 2.99 2.94 1faaA1 THR 79 H -0.00 0.13 -0.26 -0.55 8.28 7.60 1faaA1 THR 79 HA 0.01 0.10 0.35 -0.75 4.39 4.11 1faaA1 THR 79 HB 0.04 0.08 -0.05 -0.04 4.32 4.35 1faaA1 THR 79 HG23 0.02 0.02 0.03 -0.04 1.22 1.25 1faaA1 LEU 80 H 0.01 0.07 -0.08 -0.55 8.37 7.83 1faaA1 LEU 80 HA 0.09 0.10 0.38 -0.75 4.35 4.17 1faaA1 LEU 80 HB2 0.04 -0.01 0.15 -0.04 1.64 1.78 1faaA1 LEU 80 HB3 -0.08 0.01 0.08 -0.04 1.64 1.62 1faaA1 LEU 80 HG -0.32 0.05 -0.28 -0.04 1.64 1.04 1faaA1 LEU 80 HD13 0.02 0.02 -0.01 -0.04 0.93 0.91 1faaA1 LEU 80 HD23 -0.31 -0.02 -0.15 -0.04 0.89 0.37 1faaA1 ALA 81 H -0.06 0.46 -0.28 -0.55 8.40 7.97 1faaA1 ALA 81 HA -0.13 0.02 0.29 -0.75 4.34 3.77 1faaA1 ALA 81 HB3 -0.09 0.03 0.02 -0.04 1.41 1.33 1faaA1 LYS 82 H -0.02 0.64 -0.02 -0.55 8.42 8.47 1faaA1 LYS 82 HA -0.01 -0.03 0.41 -0.75 4.32 3.94 1faaA1 LYS 82 HB2 0.00 0.16 0.21 -0.04 1.87 2.21 1faaA1 LYS 82 HB3 0.01 0.01 -0.03 -0.04 1.79 1.74 1faaA1 LYS 82 HG2 0.00 -0.01 0.07 -0.04 1.46 1.48 1faaA1 LYS 82 HG3 -0.00 -0.02 0.06 -0.04 1.46 1.45 1faaA1 LYS 82 HD2 0.00 -0.02 -0.00 -0.04 1.69 1.63 1faaA1 LYS 82 HD3 0.00 -0.03 -0.03 -0.04 1.68 1.58 1faaA1 LYS 82 HE2 0.01 -0.04 -0.02 -0.04 2.99 2.90 1faaA1 LYS 82 HE3 0.01 0.05 -0.04 -0.04 2.99 2.97 1faaA1 GLU 83 H 0.03 0.48 -0.25 -0.55 8.60 8.32 1faaA1 GLU 83 HA 0.05 0.03 0.43 -0.75 4.29 4.05 1faaA1 GLU 83 HB2 0.09 -0.05 0.07 -0.04 2.09 2.16 1faaA1 GLU 83 HB3 0.13 0.04 0.14 -0.04 1.99 2.26 1faaA1 GLU 83 HG2 0.22 0.05 -0.22 -0.04 2.34 2.35 1faaA1 GLU 83 HG3 0.11 -0.02 0.04 -0.04 2.34 2.43 1faaA1 LEU 84 H -0.00 0.46 -0.21 -0.55 8.37 8.08 1faaA1 LEU 84 HA 0.07 0.06 0.60 -0.75 4.35 4.33 1faaA1 LEU 84 HB2 -0.11 0.04 0.02 -0.04 1.64 1.55 1faaA1 LEU 84 HB3 -0.07 -0.05 0.02 -0.04 1.64 1.49 1faaA1 LEU 84 HG -0.10 0.09 -0.06 -0.04 1.64 1.52 1faaA1 LEU 84 HD13 -0.58 -0.05 -0.15 -0.04 0.93 0.11 1faaA1 LEU 84 HD23 0.02 -0.00 -0.08 -0.04 0.89 0.78 1faaA1 GLY 85 H -0.00 0.23 -0.49 -0.55 8.43 7.63 1faaA1 GLY 85 HA2 -0.00 0.02 0.34 -0.51 4.01 3.85 1faaA1 GLY 85 HA3 0.01 0.05 0.42 -0.51 4.01 3.97 1faaA1 ILE 86 H -0.02 0.19 0.06 -0.55 8.25 7.93 1faaA1 ILE 86 HA -0.04 0.18 1.00 -0.75 4.18 4.57 1faaA1 ILE 86 HB -0.08 0.06 -0.22 -0.04 1.89 1.61 1faaA1 ILE 86 HG12 -0.07 -0.06 -0.28 -0.04 1.49 1.04 1faaA1 ILE 86 HG13 -0.08 -0.04 0.09 -0.04 1.21 1.15 1faaA1 ILE 86 HG23 -0.06 -0.01 -0.14 -0.04 0.93 0.68 1faaA1 ILE 86 HD13 -0.14 0.00 -0.06 -0.04 0.88 0.63 1faaA1 ARG 87 H -0.02 0.09 0.16 -0.55 8.46 8.14 1faaA1 ARG 87 HA 0.00 0.21 0.86 -0.75 4.34 4.66 1faaA1 ARG 87 HB2 -0.00 -0.01 -0.05 -0.04 1.90 1.81 1faaA1 ARG 87 HB3 0.00 0.01 0.06 -0.04 1.80 1.83 1faaA1 ARG 87 HG2 -0.00 -0.01 -0.38 -0.04 1.67 1.24 1faaA1 ARG 87 HG3 -0.00 0.04 -0.06 -0.04 1.67 1.60 1faaA1 ARG 87 HD2 0.00 -0.01 -0.05 -0.04 3.22 3.13 1faaA1 ARG 87 HD3 0.00 -0.01 -0.04 -0.04 3.22 3.13 1faaA1 VAL 88 H -0.03 0.09 0.14 -0.55 8.24 7.89 1faaA1 VAL 88 HA 0.01 0.16 0.64 -0.75 4.13 4.19 1faaA1 VAL 88 HB 0.01 0.05 -0.30 -0.04 2.12 1.83 1faaA1 VAL 88 HG13 -0.02 -0.00 -0.20 -0.04 0.97 0.71 1faaA1 VAL 88 HG23 0.02 0.02 0.06 -0.04 0.95 1.01 1faaA1 VAL 89 H -0.03 0.26 0.15 -0.55 8.24 8.07 1faaA1 VAL 89 HA -0.16 0.16 0.72 -0.75 4.13 4.09 1faaA1 VAL 89 HB -0.26 -0.06 0.03 -0.04 2.12 1.79 1faaA1 VAL 89 HG13 -0.23 0.05 -0.23 -0.04 0.97 0.52 1faaA1 VAL 89 HG23 -0.31 -0.01 -0.01 -0.04 0.95 0.57 1faaA1 PRO 90 HA -0.24 0.25 0.53 -0.51 4.44 4.47 1faaA1 PRO 90 HB2 -0.52 0.12 -0.13 -0.04 2.28 1.72 1faaA1 PRO 90 HB3 -0.19 -0.02 0.03 -0.04 2.02 1.79 1faaA1 PRO 90 HG2 0.02 -0.00 -0.31 -0.04 2.03 1.70 1faaA1 PRO 90 HG3 0.00 0.03 -0.16 -0.04 2.03 1.86 1faaA1 PRO 90 HD2 -0.02 -0.00 0.25 -0.04 3.68 3.87 1faaA1 PRO 90 HD3 -0.05 0.05 0.22 -0.04 3.65 3.84 1faaA1 THR 91 H -0.41 0.53 0.37 -0.55 8.28 8.23 1faaA1 THR 91 HA -0.20 0.20 1.05 -0.75 4.39 4.69 1faaA1 THR 91 HB -0.18 -0.04 0.18 -0.04 4.32 4.24 1faaA1 THR 91 HG23 -0.08 0.01 -0.14 -0.04 1.22 0.97 1faaA1 PHE 92 H 0.01 0.85 0.41 -0.55 8.34 9.06 1faaA1 PHE 92 HA -0.02 0.40 1.19 -0.75 4.62 5.43 1faaA1 PHE 92 HB2 0.02 -0.08 0.15 -0.04 3.15 3.20 1faaA1 PHE 92 HB3 0.05 0.04 -0.05 -0.04 3.06 3.05 1faaA1 PHE 92 HD2 -0.01 0.08 -0.15 -0.04 7.28 7.16 1faaA1 PHE 92 HE2 -0.28 0.05 -0.17 -0.04 7.38 6.94 1faaA1 PHE 92 HZ -0.09 -0.03 -0.16 -0.04 7.32 7.00 1faaA1 LYS 93 H 0.07 0.57 0.37 -0.55 8.42 8.87 1faaA1 LYS 93 HA 0.05 0.27 1.10 -0.75 4.32 4.98 1faaA1 LYS 93 HB2 -0.01 -0.10 0.12 -0.04 1.87 1.84 1faaA1 LYS 93 HB3 0.02 0.06 -0.00 -0.04 1.79 1.82 1faaA1 LYS 93 HG2 -0.06 -0.09 -0.20 -0.04 1.46 1.07 1faaA1 LYS 93 HG3 -0.07 -0.01 -0.06 -0.04 1.46 1.28 1faaA1 LYS 93 HD2 0.01 0.06 0.09 -0.04 1.69 1.81 1faaA1 LYS 93 HD3 -0.01 -0.05 -0.05 -0.04 1.68 1.53 1faaA1 LYS 93 HE2 -0.04 -0.08 -0.09 -0.04 2.99 2.73 1faaA1 LYS 93 HE3 -0.02 0.03 0.03 -0.04 2.99 2.99 1faaA1 ILE 94 H 0.04 0.57 0.23 -0.55 8.25 8.54 1faaA1 ILE 94 HA -0.00 0.36 1.17 -0.75 4.18 4.96 1faaA1 ILE 94 HB 0.00 -0.10 0.06 -0.04 1.89 1.81 1faaA1 ILE 94 HG12 -0.04 0.05 -0.23 -0.04 1.49 1.23 1faaA1 ILE 94 HG13 0.01 0.01 -0.29 -0.04 1.21 0.90 1faaA1 ILE 94 HG23 -0.05 0.04 -0.12 -0.04 0.93 0.76 1faaA1 ILE 94 HD13 0.03 -0.01 -0.30 -0.04 0.88 0.56 1faaA1 LEU 95 H -0.01 0.76 0.39 -0.55 8.37 8.96 1faaA1 LEU 95 HA 0.04 0.22 1.12 -0.75 4.35 4.98 1faaA1 LEU 95 HB2 0.01 -0.03 -0.01 -0.04 1.64 1.57 1faaA1 LEU 95 HB3 0.06 -0.03 -0.17 -0.04 1.64 1.46 1faaA1 LEU 95 HG 0.09 0.01 -0.33 -0.04 1.64 1.37 1faaA1 LEU 95 HD13 0.10 -0.02 -0.31 -0.04 0.93 0.67 1faaA1 LEU 95 HD23 0.08 -0.01 -0.30 -0.04 0.89 0.63 1faaA1 LYS 96 H 0.04 0.73 0.21 -0.55 8.42 8.85 1faaA1 LYS 96 HA 0.00 0.17 0.55 -0.75 4.32 4.29 1faaA1 LYS 96 HB2 0.00 -0.08 -0.24 -0.04 1.87 1.52 1faaA1 LYS 96 HB3 0.01 -0.00 -0.01 -0.04 1.79 1.74 1faaA1 LYS 96 HG2 -0.00 0.05 -0.09 -0.04 1.46 1.37 1faaA1 LYS 96 HG3 -0.01 -0.01 -0.02 -0.04 1.46 1.37 1faaA1 LYS 96 HD2 -0.00 0.01 0.04 -0.04 1.69 1.69 1faaA1 LYS 96 HD3 0.00 -0.09 -0.04 -0.04 1.68 1.51 1faaA1 LYS 96 HE2 0.00 -0.13 0.05 -0.04 2.99 2.86 1faaA1 LYS 96 HE3 -0.01 0.31 0.08 -0.04 2.99 3.33 1faaA1 GLU 97 H 0.01 0.35 0.07 -0.55 8.60 8.49 1faaA1 GLU 97 HA 0.02 0.14 0.35 -0.75 4.29 4.05 1faaA1 GLU 97 HB2 0.02 0.08 0.21 -0.04 2.09 2.36 1faaA1 GLU 97 HB3 0.02 -0.03 0.12 -0.04 1.99 2.05 1faaA1 GLU 97 HG2 0.01 -0.09 -0.32 -0.04 2.34 1.90 1faaA1 GLU 97 HG3 0.01 0.03 -0.19 -0.04 2.34 2.15 1faaA1 ASN 98 H 0.07 0.14 -0.16 -0.55 8.53 8.03 1faaA1 ASN 98 HA 0.26 -0.05 0.15 -0.75 4.76 4.37 1faaA1 ASN 98 HB2 0.04 0.25 -0.08 -0.04 2.88 3.04 1faaA1 ASN 98 HB3 0.05 -0.06 0.14 -0.04 2.79 2.88 1faaA1 ASN 98 HD21 0.01 0.00 -0.03 -0.04 7.03 6.97 1faaA1 ASN 98 HD22 -0.02 -0.00 -0.04 -0.04 7.74 7.63 1faaA1 SER 99 H 0.10 0.27 -0.64 -0.55 8.46 7.64 1faaA1 SER 99 HA 0.16 0.14 0.89 -0.75 4.49 4.92 1faaA1 SER 99 HB2 0.05 0.06 -0.07 -0.04 3.95 3.95 1faaA1 SER 99 HB3 0.06 -0.02 0.03 -0.04 3.93 3.97 1faaA1 VAL 100 H 0.12 0.15 0.14 -0.55 8.24 8.10 1faaA1 VAL 100 HA 0.07 0.09 0.63 -0.75 4.13 4.16 1faaA1 VAL 100 HB 0.07 -0.01 0.18 -0.04 2.12 2.33 1faaA1 VAL 100 HG13 0.04 0.00 -0.06 -0.04 0.97 0.92 1faaA1 VAL 100 HG23 0.11 0.01 0.01 -0.04 0.95 1.04 1faaA1 VAL 101 H 0.03 0.72 0.51 -0.55 8.24 8.95 1faaA1 VAL 101 HA 0.03 0.20 0.99 -0.75 4.13 4.59 1faaA1 VAL 101 HB 0.01 -0.04 0.11 -0.04 2.12 2.16 1faaA1 VAL 101 HG13 0.02 0.03 -0.15 -0.04 0.97 0.83 1faaA1 VAL 101 HG23 0.01 -0.00 -0.20 -0.04 0.95 0.72 1faaA1 GLY 102 H 0.03 0.33 0.31 -0.55 8.43 8.55 1faaA1 GLY 102 HA2 0.02 0.12 0.60 -0.51 4.01 4.24 1faaA1 GLY 102 HA3 0.02 0.03 0.32 -0.51 4.01 3.86 1faaA1 GLU 103 H 0.03 0.28 0.19 -0.55 8.60 8.55 1faaA1 GLU 103 HA 0.06 0.35 0.88 -0.75 4.29 4.83 1faaA1 GLU 103 HB2 0.03 0.09 -0.19 -0.04 2.09 1.97 1faaA1 GLU 103 HB3 0.02 -0.05 0.02 -0.04 1.99 1.94 1faaA1 GLU 103 HG2 0.02 -0.07 -0.18 -0.04 2.34 2.07 1faaA1 GLU 103 HG3 0.01 0.05 0.03 -0.04 2.34 2.40 1faaA1 VAL 104 H 0.13 0.67 0.36 -0.55 8.24 8.85 1faaA1 VAL 104 HA 0.07 0.15 0.91 -0.75 4.13 4.51 1faaA1 VAL 104 HB 0.28 -0.05 0.09 -0.04 2.12 2.39 1faaA1 VAL 104 HG13 0.11 0.02 -0.16 -0.04 0.97 0.89 1faaA1 VAL 104 HG23 0.04 -0.01 -0.26 -0.04 0.95 0.69 1faaA1 THR 105 H 0.06 0.20 0.17 -0.55 8.28 8.16 1faaA1 THR 105 HA 0.02 0.19 1.07 -0.75 4.39 4.91 1faaA1 THR 105 HB 0.01 0.00 -0.03 -0.04 4.32 4.26 1faaA1 THR 105 HG23 -0.00 0.01 -0.07 -0.04 1.22 1.12 1faaA1 GLY 106 H 0.00 0.75 0.21 -0.55 8.43 8.85 1faaA1 GLY 106 HA2 0.04 0.04 0.34 -0.51 4.01 3.92 1faaA1 GLY 106 HA3 0.06 0.13 0.65 -0.51 4.01 4.34 1faaA1 ALA 107 H 0.09 0.16 0.06 -0.55 8.40 8.16 1faaA1 ALA 107 HA 0.29 0.15 0.46 -0.75 4.34 4.48 1faaA1 ALA 107 HB3 0.14 0.02 0.14 -0.04 1.41 1.66 1faaA1 LYS 108 H 0.12 0.60 -0.57 -0.55 8.42 8.02 1faaA1 LYS 108 HA -0.10 0.15 0.62 -0.75 4.32 4.24 1faaA1 LYS 108 HB2 -0.01 -0.03 0.16 -0.04 1.87 1.95 1faaA1 LYS 108 HB3 -0.07 -0.05 0.12 -0.04 1.79 1.76 1faaA1 LYS 108 HG2 0.04 -0.14 -0.25 -0.04 1.46 1.06 1faaA1 LYS 108 HG3 0.04 0.23 -0.03 -0.04 1.46 1.67 1faaA1 LYS 108 HD2 -0.03 -0.06 0.02 -0.04 1.69 1.57 1faaA1 LYS 108 HD3 0.00 -0.00 -0.02 -0.04 1.68 1.62 1faaA1 LYS 108 HE2 0.01 -0.04 0.06 -0.04 2.99 2.98 1faaA1 LYS 108 HE3 -0.00 -0.01 0.03 -0.04 2.99 2.97 1faaA1 TYR 109 H 0.07 0.48 -0.25 -0.55 8.29 8.04 1faaA1 TYR 109 HA -0.12 0.06 0.21 -0.75 4.56 3.95 1faaA1 TYR 109 HB2 -0.03 0.05 0.01 -0.04 3.06 3.04 1faaA1 TYR 109 HB3 -0.03 0.04 0.02 -0.04 2.98 2.97 1faaA1 TYR 109 HD2 -0.00 0.07 -0.07 -0.04 7.15 7.12 1faaA1 TYR 109 HE2 0.00 0.03 0.00 -0.04 6.85 6.85 1faaA1 ASP 110 H -0.66 0.07 -0.40 -0.55 8.40 6.86 1faaA1 ASP 110 HA -0.08 0.14 0.45 -0.75 4.63 4.38 1faaA1 ASP 110 HB2 -0.13 0.06 -0.02 -0.04 2.71 2.59 1faaA1 ASP 110 HB3 -0.31 0.04 0.05 -0.04 2.70 2.44 1faaA1 LYS 111 H -0.12 0.15 -0.08 -0.55 8.42 7.81 1faaA1 LYS 111 HA -0.04 0.09 0.45 -0.75 4.32 4.06 1faaA1 LYS 111 HB2 -0.03 0.07 0.09 -0.04 1.87 1.96 1faaA1 LYS 111 HB3 -0.02 0.03 0.07 -0.04 1.79 1.84 1faaA1 LYS 111 HG2 -0.07 -0.11 0.05 -0.04 1.46 1.29 1faaA1 LYS 111 HG3 -0.03 0.02 0.07 -0.04 1.46 1.47 1faaA1 LYS 111 HD2 -0.02 0.02 0.02 -0.04 1.69 1.67 1faaA1 LYS 111 HD3 -0.02 0.04 0.05 -0.04 1.68 1.70 1faaA1 LYS 111 HE2 -0.03 0.01 -0.02 -0.04 2.99 2.92 1faaA1 LYS 111 HE3 -0.05 -0.06 -0.08 -0.04 2.99 2.76 1faaA1 LEU 112 H -0.07 0.49 -0.27 -0.55 8.37 7.98 1faaA1 LEU 112 HA -0.05 0.03 0.33 -0.75 4.35 3.91 1faaA1 LEU 112 HB2 -0.26 -0.02 -0.08 -0.04 1.64 1.24 1faaA1 LEU 112 HB3 -0.11 0.08 0.04 -0.04 1.64 1.61 1faaA1 LEU 112 HG -0.06 0.03 -0.42 -0.04 1.64 1.14 1faaA1 LEU 112 HD13 -0.15 -0.01 -0.11 -0.04 0.93 0.62 1faaA1 LEU 112 HD23 -0.26 0.00 -0.13 -0.04 0.89 0.46 1faaA1 LEU 113 H -0.02 0.53 -0.18 -0.55 8.37 8.16 1faaA1 LEU 113 HA -0.05 0.03 0.36 -0.75 4.35 3.94 1faaA1 LEU 113 HB2 0.06 0.08 0.14 -0.04 1.64 1.88 1faaA1 LEU 113 HB3 0.02 0.10 0.10 -0.04 1.64 1.81 1faaA1 LEU 113 HG 0.11 -0.02 -0.00 -0.04 1.64 1.69 1faaA1 LEU 113 HD13 0.07 -0.01 -0.13 -0.04 0.93 0.82 1faaA1 LEU 113 HD23 0.09 -0.01 0.04 -0.04 0.89 0.97 1faaA1 GLU 114 H -0.03 0.30 -0.43 -0.55 8.60 7.90 1faaA1 GLU 114 HA -0.01 0.06 0.46 -0.75 4.29 4.04 1faaA1 GLU 114 HB2 -0.02 0.14 0.20 -0.04 2.09 2.37 1faaA1 GLU 114 HB3 -0.01 -0.02 -0.01 -0.04 1.99 1.91 1faaA1 GLU 114 HG2 -0.01 -0.02 0.02 -0.04 2.34 2.29 1faaA1 GLU 114 HG3 -0.02 0.17 0.05 -0.04 2.34 2.50 1faaA1 ALA 115 H -0.03 0.55 -0.06 -0.55 8.40 8.31 1faaA1 ALA 115 HA -0.02 0.03 0.41 -0.75 4.34 4.00 1faaA1 ALA 115 HB3 -0.01 0.02 0.04 -0.04 1.41 1.42 1faaA1 ILE 116 H -0.07 0.46 -0.33 -0.55 8.25 7.75 1faaA1 ILE 116 HA -0.12 0.03 0.36 -0.75 4.18 3.69 1faaA1 ILE 116 HB -0.19 0.09 0.08 -0.04 1.89 1.82 1faaA1 ILE 116 HG12 -0.20 -0.01 -0.09 -0.04 1.49 1.15 1faaA1 ILE 116 HG13 -0.09 0.04 -0.08 -0.04 1.21 1.04 1faaA1 ILE 116 HG23 -0.50 0.00 -0.22 -0.04 0.93 0.18 1faaA1 ILE 116 HD13 0.05 -0.02 -0.16 -0.04 0.88 0.71 1faaA1 GLN 117 H -0.07 0.37 -0.26 -0.55 8.47 7.96 1faaA1 GLN 117 HA -0.03 0.05 0.44 -0.75 4.36 4.07 1faaA1 GLN 117 HB2 -0.01 0.12 0.21 -0.04 2.15 2.43 1faaA1 GLN 117 HB3 0.01 -0.04 -0.04 -0.04 2.02 1.91 1faaA1 GLN 117 HG2 0.01 0.11 0.05 -0.04 2.40 2.53 1faaA1 GLN 117 HG3 0.05 -0.07 0.01 -0.04 2.39 2.34 1faaA1 GLN 117 HE21 0.12 -0.00 -0.01 -0.04 6.97 7.04 1faaA1 GLN 117 HE22 0.08 -0.03 -0.01 -0.04 7.69 7.68 1faaA1 ALA 118 H -0.03 0.50 -0.14 -0.55 8.40 8.19 1faaA1 ALA 118 HA -0.01 0.01 0.37 -0.75 4.34 3.96 1faaA1 ALA 118 HB3 -0.01 0.01 0.08 -0.04 1.41 1.45 1faaA1 ALA 119 H -0.04 0.53 -0.19 -0.55 8.40 8.16 1faaA1 ALA 119 HA -0.02 -0.01 0.34 -0.75 4.34 3.90 1faaA1 ALA 119 HB3 -0.05 0.01 0.05 -0.04 1.41 1.38 1faaA1 ARG 120 H -0.03 0.31 -0.49 -0.55 8.46 7.69 1faaA1 ARG 120 HA -0.01 0.08 0.44 -0.75 4.34 4.10 1faaA1 ARG 120 HB2 0.01 0.11 0.11 -0.04 1.90 2.09 1faaA1 ARG 120 HB3 0.03 -0.09 0.19 -0.04 1.80 1.89 1faaA1 ARG 120 HG2 -0.01 -0.00 0.02 -0.04 1.67 1.64 1faaA1 ARG 120 HG3 -0.06 0.28 0.11 -0.04 1.67 1.96 1faaA1 ARG 120 HD2 -0.07 -0.07 -0.10 -0.04 3.22 2.94 1faaA1 ARG 120 HD3 0.02 -0.04 -0.03 -0.04 3.22 3.13 1faaA1 SER 121 H -0.00 0.32 -0.85 -0.55 8.46 7.37 1faaA1 SER 121 HA 0.01 0.11 0.53 -0.75 4.49 4.38 1faaA1 SER 121 HB2 0.00 0.01 0.04 -0.04 3.95 3.96 1faaA1 SER 121 HB3 0.01 -0.10 0.05 -0.04 3.93 3.86