============================================================================= 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. TYR 5 0.840 23.015 29.421 9.404 -99.200 -91.000 TRP 6 1.040 30.139 25.854 9.461 -99.200 -91.000 TRP6 6 1.020 29.903 23.492 9.396 -99.200 -91.000 PHE 66 1.000 29.497 28.606 15.821 -99.200 -91.000 PHE 69 1.000 30.683 34.149 15.580 -99.200 -91.000 PHE 85 1.000 20.734 27.852 16.369 -99.200 -91.000 TYR 88 0.840 21.906 15.438 19.231 -99.200 -91.000 TRP 90 1.040 28.390 9.900 16.397 -99.200 -91.000 TRP6 90 1.020 28.775 10.742 14.218 -99.200 -91.000 TRP 95 1.040 27.942 20.692 19.402 -99.200 -91.000 TRP6 95 1.020 25.800 19.690 19.580 -99.200 -91.000 PHE 99 1.000 28.449 27.364 21.331 -99.200 -91.000 TYR 106 0.840 34.765 32.330 25.718 -99.200 -91.000 PHE 131 1.000 16.637 27.947 21.698 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2faxA1 MET 1 HA 0.03 -0.06 0.23 -0.75 4.52 3.96 2faxA1 MET 1 HB2 0.02 -0.05 -0.02 -0.04 2.15 2.06 2faxA1 MET 1 HB3 0.02 -0.05 0.09 -0.04 2.03 2.05 2faxA1 MET 1 HG2 0.01 -0.05 0.06 -0.04 2.63 2.61 2faxA1 MET 1 HG3 0.00 0.10 0.05 -0.04 2.56 2.67 2faxA1 MET 1 HE3 -0.01 0.00 -0.07 -0.04 2.10 1.98 2faxA1 LYS 2 H 0.06 0.27 0.21 -0.55 8.42 8.40 2faxA1 LYS 2 HA 0.07 0.24 0.97 -0.75 4.32 4.85 2faxA1 LYS 2 HB2 0.08 0.02 0.07 -0.04 1.87 1.99 2faxA1 LYS 2 HB3 0.08 -0.06 -0.03 -0.04 1.79 1.74 2faxA1 LYS 2 HG2 0.05 -0.01 -0.00 -0.04 1.46 1.46 2faxA1 LYS 2 HG3 0.05 0.03 -0.42 -0.04 1.46 1.07 2faxA1 LYS 2 HD2 0.06 0.05 -0.10 -0.04 1.69 1.66 2faxA1 LYS 2 HD3 0.05 -0.10 -0.11 -0.04 1.68 1.47 2faxA1 LYS 2 HE2 0.03 0.08 -0.09 -0.04 2.99 2.97 2faxA1 LYS 2 HE3 0.04 -0.09 -0.20 -0.04 2.99 2.70 2faxA1 ILE 3 H 0.12 0.61 0.39 -0.55 8.25 8.82 2faxA1 ILE 3 HA 0.24 0.31 1.02 -0.75 4.18 5.00 2faxA1 ILE 3 HB 0.18 -0.08 0.13 -0.04 1.89 2.07 2faxA1 ILE 3 HG12 0.13 0.03 -0.11 -0.04 1.49 1.50 2faxA1 ILE 3 HG13 0.09 0.02 -0.47 -0.04 1.21 0.81 2faxA1 ILE 3 HG23 0.41 -0.03 -0.20 -0.04 0.93 1.07 2faxA1 ILE 3 HD13 0.01 -0.00 -0.19 -0.04 0.88 0.65 2faxA1 VAL 4 H 0.30 0.77 0.39 -0.55 8.24 9.14 2faxA1 VAL 4 HA 0.10 0.39 1.05 -0.75 4.13 4.91 2faxA1 VAL 4 HB 0.17 0.00 0.12 -0.04 2.12 2.37 2faxA1 VAL 4 HG13 -0.42 -0.02 -0.13 -0.04 0.97 0.36 2faxA1 VAL 4 HG23 0.07 0.01 -0.17 -0.04 0.95 0.82 2faxA1 TYR 5 H -0.18 0.46 0.33 -0.55 8.29 8.36 2faxA1 TYR 5 HA 0.17 0.38 1.08 -0.75 4.56 5.44 2faxA1 TYR 5 HB2 0.04 -0.07 -0.09 -0.04 3.06 2.90 2faxA1 TYR 5 HB3 0.25 0.07 -0.30 -0.04 2.98 2.97 2faxA1 TYR 5 HD2 0.05 -0.01 -0.47 -0.04 7.15 6.68 2faxA1 TYR 5 HE2 -0.04 -0.00 -0.28 -0.04 6.85 6.49 2faxA1 TRP 6 H 0.14 0.57 0.36 -0.55 7.97 8.50 2faxA1 TRP 6 HA -0.08 0.12 0.89 -0.75 4.62 4.80 2faxA1 TRP 6 HB2 0.16 0.08 0.08 -0.04 3.23 3.51 2faxA1 TRP 6 HB3 -0.17 -0.04 0.25 -0.04 3.23 3.22 2faxA1 TRP 6 HD1 0.01 0.05 0.05 -0.04 7.22 7.29 2faxA1 TRP 6 HE1 0.00 0.11 -0.00 -0.04 10.20 10.27 2faxA1 TRP 6 HE3 -0.10 -0.09 -0.17 -0.04 7.59 7.19 2faxA1 TRP 6 HZ2 -0.00 0.12 -0.02 -0.04 7.44 7.49 2faxA1 TRP 6 HZ3 -0.08 -0.03 -0.02 -0.04 7.13 6.96 2faxA1 TRP 6 HH2 -0.03 0.07 0.00 -0.04 7.19 7.20 2faxA1 SER 7 H -1.02 0.38 0.14 -0.55 8.46 7.41 2faxA1 SER 7 HA -0.33 0.03 0.78 -0.75 4.49 4.22 2faxA1 SER 7 HB2 0.05 0.13 -0.23 -0.04 3.95 3.85 2faxA1 SER 7 HB3 -0.11 0.22 0.03 -0.04 3.93 4.03 2faxA1 GLY 8 H -0.41 0.07 0.19 -0.55 8.43 7.74 2faxA1 GLY 8 HA2 -0.59 0.26 0.71 -0.51 4.01 3.87 2faxA1 GLY 8 HA3 -0.10 0.07 0.33 -0.51 4.01 3.81 2faxA1 THR 9 H -0.15 -0.26 0.14 -0.55 8.28 7.46 2faxA1 THR 9 HA -0.07 0.37 0.83 -0.75 4.39 4.77 2faxA1 THR 9 HB -0.03 0.13 0.15 -0.04 4.32 4.54 2faxA1 THR 9 HG23 -0.00 0.02 -0.13 -0.04 1.22 1.06 2faxA1 GLY 10 H -0.14 -0.19 -0.02 -0.55 8.43 7.53 2faxA1 GLY 10 HA2 -0.09 0.03 0.25 -0.51 4.01 3.69 2faxA1 GLY 10 HA3 -0.07 0.41 0.75 -0.51 4.01 4.59 2faxA1 ASN 11 H -0.07 -0.01 -0.05 -0.55 8.53 7.85 2faxA1 ASN 11 HA -0.04 0.21 0.40 -0.75 4.76 4.57 2faxA1 ASN 11 HB2 -0.05 -0.17 0.09 -0.04 2.88 2.71 2faxA1 ASN 11 HB3 -0.04 0.31 -0.15 -0.04 2.79 2.88 2faxA1 ASN 11 HD21 -0.05 0.09 -0.07 -0.04 7.03 6.96 2faxA1 ASN 11 HD22 -0.07 -0.02 -0.08 -0.04 7.74 7.53 2faxA1 THR 12 H -0.02 -0.03 0.05 -0.55 8.28 7.73 2faxA1 THR 12 HA 0.12 0.17 0.38 -0.75 4.39 4.31 2faxA1 THR 12 HB 0.06 0.02 0.11 -0.04 4.32 4.47 2faxA1 THR 12 HG23 0.14 0.05 -0.19 -0.04 1.22 1.17 2faxA1 GLU 13 H -0.09 -0.13 -0.50 -0.55 8.60 7.34 2faxA1 GLU 13 HA -0.83 0.11 0.27 -0.75 4.29 3.08 2faxA1 GLU 13 HB2 -0.06 -0.10 -0.02 -0.04 2.09 1.87 2faxA1 GLU 13 HB3 -0.11 0.10 0.03 -0.04 1.99 1.97 2faxA1 GLU 13 HG2 -0.17 0.06 -0.26 -0.04 2.34 1.93 2faxA1 GLU 13 HG3 -0.28 0.01 -0.07 -0.04 2.34 1.97 2faxA1 LYS 14 H -0.09 0.49 -0.21 -0.55 8.42 8.05 2faxA1 LYS 14 HA -0.08 0.07 0.38 -0.75 4.32 3.93 2faxA1 LYS 14 HB2 -0.05 0.06 0.14 -0.04 1.87 1.98 2faxA1 LYS 14 HB3 -0.04 0.11 0.17 -0.04 1.79 1.98 2faxA1 LYS 14 HG2 -0.04 -0.06 0.01 -0.04 1.46 1.34 2faxA1 LYS 14 HG3 -0.04 -0.02 -0.12 -0.04 1.46 1.24 2faxA1 LYS 14 HD2 -0.05 -0.01 0.05 -0.04 1.69 1.64 2faxA1 LYS 14 HD3 -0.04 0.02 0.02 -0.04 1.68 1.64 2faxA1 LYS 14 HE2 -0.03 0.05 -0.01 -0.04 2.99 2.96 2faxA1 LYS 14 HE3 -0.03 -0.03 -0.00 -0.04 2.99 2.89 2faxA1 MET 15 H -0.02 0.33 -0.27 -0.55 8.47 7.96 2faxA1 MET 15 HA -0.05 0.03 0.33 -0.75 4.52 4.07 2faxA1 MET 15 HB2 0.19 0.06 0.10 -0.04 2.15 2.46 2faxA1 MET 15 HB3 -0.00 0.03 -0.09 -0.04 2.03 1.92 2faxA1 MET 15 HG2 0.02 0.01 -0.06 -0.04 2.63 2.56 2faxA1 MET 15 HG3 0.04 0.16 -0.01 -0.04 2.56 2.72 2faxA1 MET 15 HE3 0.13 0.05 -0.18 -0.04 2.10 2.06 2faxA1 ALA 16 H -0.06 0.49 -0.26 -0.55 8.40 8.02 2faxA1 ALA 16 HA -0.28 0.04 0.24 -0.75 4.34 3.58 2faxA1 ALA 16 HB3 -0.14 0.03 -0.03 -0.04 1.41 1.23 2faxA1 GLU 17 H -0.14 0.44 -0.26 -0.55 8.60 8.09 2faxA1 GLU 17 HA -0.06 0.05 0.37 -0.75 4.29 3.90 2faxA1 GLU 17 HB2 -0.07 0.09 0.12 -0.04 2.09 2.19 2faxA1 GLU 17 HB3 -0.05 -0.01 -0.00 -0.04 1.99 1.89 2faxA1 GLU 17 HG2 -0.06 -0.00 -0.01 -0.04 2.34 2.23 2faxA1 GLU 17 HG3 -0.13 0.15 0.01 -0.04 2.34 2.33 2faxA1 LEU 18 H -0.08 0.49 -0.19 -0.55 8.37 8.04 2faxA1 LEU 18 HA -0.04 0.04 0.46 -0.75 4.35 4.06 2faxA1 LEU 18 HB2 -0.06 0.09 0.10 -0.04 1.64 1.73 2faxA1 LEU 18 HB3 -0.03 -0.04 -0.04 -0.04 1.64 1.48 2faxA1 LEU 18 HG -0.04 0.04 0.01 -0.04 1.64 1.61 2faxA1 LEU 18 HD13 -0.03 -0.03 -0.06 -0.04 0.93 0.77 2faxA1 LEU 18 HD23 -0.02 0.00 -0.02 -0.04 0.89 0.81 2faxA1 ILE 19 H -0.12 0.58 -0.16 -0.55 8.25 8.00 2faxA1 ILE 19 HA -0.03 0.12 0.41 -0.75 4.18 3.93 2faxA1 ILE 19 HB -0.22 0.07 0.06 -0.04 1.89 1.76 2faxA1 ILE 19 HG12 0.06 0.06 0.01 -0.04 1.49 1.58 2faxA1 ILE 19 HG13 -0.20 0.09 -0.02 -0.04 1.21 1.05 2faxA1 ILE 19 HG23 -0.08 -0.01 -0.18 -0.04 0.93 0.62 2faxA1 ILE 19 HD13 -0.83 -0.04 -0.21 -0.04 0.88 -0.24 2faxA1 ALA 20 H -0.06 0.50 -0.27 -0.55 8.40 8.02 2faxA1 ALA 20 HA -0.02 0.05 0.25 -0.75 4.34 3.87 2faxA1 ALA 20 HB3 -0.01 0.04 -0.00 -0.04 1.41 1.40 2faxA1 LYS 21 H -0.03 0.44 -0.23 -0.55 8.42 8.05 2faxA1 LYS 21 HA -0.01 0.01 0.41 -0.75 4.32 3.98 2faxA1 LYS 21 HB2 -0.02 0.03 0.13 -0.04 1.87 1.97 2faxA1 LYS 21 HB3 -0.02 0.12 0.19 -0.04 1.79 2.04 2faxA1 LYS 21 HG2 -0.01 0.01 -0.18 -0.04 1.46 1.23 2faxA1 LYS 21 HG3 -0.01 -0.01 0.03 -0.04 1.46 1.43 2faxA1 LYS 21 HD2 -0.02 -0.02 -0.01 -0.04 1.69 1.60 2faxA1 LYS 21 HD3 -0.02 -0.04 -0.01 -0.04 1.68 1.57 2faxA1 LYS 21 HE2 -0.01 0.00 -0.05 -0.04 2.99 2.89 2faxA1 LYS 21 HE3 -0.01 0.02 -0.03 -0.04 2.99 2.94 2faxA1 GLY 22 H -0.02 0.46 -0.23 -0.55 8.43 8.09 2faxA1 GLY 22 HA2 -0.01 -0.04 0.34 -0.51 4.01 3.79 2faxA1 GLY 22 HA3 -0.02 0.20 0.36 -0.51 4.01 4.04 2faxA1 ILE 23 H -0.03 0.46 -0.18 -0.55 8.25 7.95 2faxA1 ILE 23 HA -0.03 0.06 0.30 -0.75 4.18 3.76 2faxA1 ILE 23 HB -0.02 0.05 0.03 -0.04 1.89 1.92 2faxA1 ILE 23 HG12 -0.05 0.05 -0.02 -0.04 1.49 1.42 2faxA1 ILE 23 HG13 -0.05 -0.05 0.01 -0.04 1.21 1.08 2faxA1 ILE 23 HG23 -0.01 0.02 -0.30 -0.04 0.93 0.60 2faxA1 ILE 23 HD13 -0.03 -0.03 -0.15 -0.04 0.88 0.62 2faxA1 ILE 24 H -0.01 0.54 -0.18 -0.55 8.25 8.04 2faxA1 ILE 24 HA -0.01 0.44 0.48 -0.75 4.18 4.34 2faxA1 ILE 24 HB -0.01 0.02 0.15 -0.04 1.89 2.02 2faxA1 ILE 24 HG12 -0.00 0.02 0.09 -0.04 1.49 1.55 2faxA1 ILE 24 HG13 -0.00 0.07 0.02 -0.04 1.21 1.26 2faxA1 ILE 24 HG23 -0.00 -0.03 -0.10 -0.04 0.93 0.75 2faxA1 ILE 24 HD13 -0.00 -0.04 -0.07 -0.04 0.88 0.72 2faxA1 GLU 25 H -0.01 0.62 -0.09 -0.55 8.60 8.57 2faxA1 GLU 25 HA -0.01 -0.02 0.37 -0.75 4.29 3.88 2faxA1 GLU 25 HB2 -0.01 0.10 0.10 -0.04 2.09 2.24 2faxA1 GLU 25 HB3 -0.01 -0.07 0.01 -0.04 1.99 1.88 2faxA1 GLU 25 HG2 -0.01 -0.06 0.02 -0.04 2.34 2.25 2faxA1 GLU 25 HG3 -0.01 0.23 0.07 -0.04 2.34 2.59 2faxA1 SER 26 H -0.01 0.39 -0.47 -0.55 8.46 7.82 2faxA1 SER 26 HA -0.01 0.02 0.60 -0.75 4.49 4.35 2faxA1 SER 26 HB2 -0.02 0.14 0.12 -0.04 3.95 4.14 2faxA1 SER 26 HB3 -0.02 -0.02 0.09 -0.04 3.93 3.94 2faxA1 GLY 27 H -0.01 0.50 -0.56 -0.55 8.43 7.82 2faxA1 GLY 27 HA2 -0.01 -0.02 0.27 -0.51 4.01 3.74 2faxA1 GLY 27 HA3 -0.01 0.06 0.64 -0.51 4.01 4.19 2faxA1 LYS 28 H -0.01 0.42 0.04 -0.55 8.42 8.32 2faxA1 LYS 28 HA -0.00 0.13 0.92 -0.75 4.32 4.62 2faxA1 LYS 28 HB2 -0.01 0.01 -0.08 -0.04 1.87 1.75 2faxA1 LYS 28 HB3 -0.00 0.03 0.06 -0.04 1.79 1.83 2faxA1 LYS 28 HG2 -0.01 -0.01 -0.12 -0.04 1.46 1.27 2faxA1 LYS 28 HG3 -0.01 0.04 -0.26 -0.04 1.46 1.19 2faxA1 LYS 28 HD2 -0.02 -0.04 0.01 -0.04 1.69 1.60 2faxA1 LYS 28 HD3 -0.01 -0.03 0.00 -0.04 1.68 1.60 2faxA1 LYS 28 HE2 -0.01 -0.08 -0.01 -0.04 2.99 2.85 2faxA1 LYS 28 HE3 -0.01 0.11 0.02 -0.04 2.99 3.07 2faxA1 ASP 29 H 0.00 0.12 0.15 -0.55 8.40 8.12 2faxA1 ASP 29 HA 0.00 0.09 0.72 -0.75 4.63 4.69 2faxA1 ASP 29 HB2 0.00 -0.02 0.05 -0.04 2.71 2.70 2faxA1 ASP 29 HB3 0.01 0.04 0.06 -0.04 2.70 2.76 2faxA1 VAL 30 H 0.01 0.19 0.12 -0.55 8.24 8.01 2faxA1 VAL 30 HA 0.02 0.51 0.55 -0.75 4.13 4.46 2faxA1 VAL 30 HB 0.01 0.15 -0.32 -0.04 2.12 1.91 2faxA1 VAL 30 HG13 0.01 -0.04 -0.13 -0.04 0.97 0.77 2faxA1 VAL 30 HG23 0.03 -0.05 -0.44 -0.04 0.95 0.45 2faxA1 ASN 31 H 0.04 0.74 0.30 -0.55 8.53 9.07 2faxA1 ASN 31 HA 0.04 0.11 0.92 -0.75 4.76 5.08 2faxA1 ASN 31 HB2 0.04 0.02 0.14 -0.04 2.88 3.04 2faxA1 ASN 31 HB3 0.04 -0.03 0.02 -0.04 2.79 2.78 2faxA1 ASN 31 HD21 0.02 -0.00 -0.05 -0.04 7.03 6.96 2faxA1 ASN 31 HD22 0.03 -0.03 0.04 -0.04 7.74 7.73 2faxA1 THR 32 H 0.06 0.20 0.13 -0.55 8.28 8.13 2faxA1 THR 32 HA 0.16 0.15 0.86 -0.75 4.39 4.81 2faxA1 THR 32 HB 0.09 -0.02 0.10 -0.04 4.32 4.45 2faxA1 THR 32 HG23 0.19 -0.03 -0.21 -0.04 1.22 1.12 2faxA1 ILE 33 H 0.19 0.92 0.34 -0.55 8.25 9.15 2faxA1 ILE 33 HA 0.05 0.13 0.95 -0.75 4.18 4.55 2faxA1 ILE 33 HB 0.02 0.01 0.06 -0.04 1.89 1.94 2faxA1 ILE 33 HG12 0.03 0.04 -0.21 -0.04 1.49 1.31 2faxA1 ILE 33 HG13 0.07 -0.09 -0.56 -0.04 1.21 0.59 2faxA1 ILE 33 HG23 -0.04 0.03 -0.29 -0.04 0.93 0.59 2faxA1 ILE 33 HD13 0.04 0.00 -0.11 -0.04 0.88 0.76 2faxA1 ASN 34 H -0.08 0.18 0.14 -0.55 8.53 8.22 2faxA1 ASN 34 HA -1.06 0.11 0.59 -0.75 4.76 3.65 2faxA1 ASN 34 HB2 -0.18 0.06 0.12 -0.04 2.88 2.85 2faxA1 ASN 34 HB3 -0.14 0.00 0.11 -0.04 2.79 2.72 2faxA1 ASN 34 HD21 -0.26 -0.05 0.08 -0.04 7.03 6.76 2faxA1 ASN 34 HD22 -0.14 0.05 0.03 -0.04 7.74 7.64 2faxA1 VAL 35 H -0.29 0.65 0.39 -0.55 8.24 8.44 2faxA1 VAL 35 HA -0.30 0.11 0.26 -0.75 4.13 3.44 2faxA1 VAL 35 HB 0.03 0.02 -0.06 -0.04 2.12 2.08 2faxA1 VAL 35 HG13 0.28 -0.03 -0.06 -0.04 0.97 1.11 2faxA1 VAL 35 HG23 -0.49 0.03 -0.08 -0.04 0.95 0.37 2faxA1 SER 36 H -0.06 -0.00 -0.27 -0.55 8.46 7.59 2faxA1 SER 36 HA -0.00 0.14 0.33 -0.75 4.49 4.20 2faxA1 SER 36 HB2 0.02 0.08 0.08 -0.04 3.95 4.09 2faxA1 SER 36 HB3 0.06 -0.07 0.06 -0.04 3.93 3.94 2faxA1 ASP 37 H -0.08 0.45 -0.39 -0.55 8.40 7.83 2faxA1 ASP 37 HA -0.02 0.21 0.83 -0.75 4.63 4.89 2faxA1 ASP 37 HB2 -0.04 0.00 0.03 -0.04 2.71 2.66 2faxA1 ASP 37 HB3 -0.02 0.01 0.13 -0.04 2.70 2.78 2faxA1 VAL 38 H -0.10 0.32 -0.23 -0.55 8.24 7.69 2faxA1 VAL 38 HA -0.04 0.02 0.30 -0.75 4.13 3.65 2faxA1 VAL 38 HB -0.25 -0.04 0.02 -0.04 2.12 1.80 2faxA1 VAL 38 HG13 -0.14 0.04 -0.07 -0.04 0.97 0.76 2faxA1 VAL 38 HG23 -0.03 -0.01 -0.20 -0.04 0.95 0.67 2faxA1 ASN 39 H 0.01 0.21 0.09 -0.55 8.53 8.30 2faxA1 ASN 39 HA 0.02 0.17 0.79 -0.75 4.76 4.98 2faxA1 ASN 39 HB2 0.01 0.14 0.05 -0.04 2.88 3.04 2faxA1 ASN 39 HB3 0.02 -0.01 0.18 -0.04 2.79 2.95 2faxA1 ASN 39 HD21 0.01 0.02 0.01 -0.04 7.03 7.03 2faxA1 ASN 39 HD22 0.01 0.08 0.02 -0.04 7.74 7.81 2faxA1 ILE 40 H 0.05 0.25 0.01 -0.55 8.25 8.02 2faxA1 ILE 40 HA 0.12 0.09 0.37 -0.75 4.18 4.00 2faxA1 ILE 40 HB 0.04 -0.02 0.09 -0.04 1.89 1.96 2faxA1 ILE 40 HG12 0.09 0.00 -0.00 -0.04 1.49 1.53 2faxA1 ILE 40 HG13 0.06 0.06 -0.02 -0.04 1.21 1.28 2faxA1 ILE 40 HG23 0.02 0.03 -0.14 -0.04 0.93 0.80 2faxA1 ILE 40 HD13 0.26 0.00 -0.08 -0.04 0.88 1.02 2faxA1 ASP 41 H 0.03 0.09 -0.09 -0.55 8.40 7.88 2faxA1 ASP 41 HA 0.02 0.15 0.33 -0.75 4.63 4.38 2faxA1 ASP 41 HB2 0.02 -0.02 0.02 -0.04 2.71 2.68 2faxA1 ASP 41 HB3 0.01 0.09 0.02 -0.04 2.70 2.78 2faxA1 GLU 42 H 0.03 0.03 -0.31 -0.55 8.60 7.81 2faxA1 GLU 42 HA 0.02 0.12 0.39 -0.75 4.29 4.06 2faxA1 GLU 42 HB2 0.03 0.04 0.06 -0.04 2.09 2.18 2faxA1 GLU 42 HB3 0.03 0.05 0.02 -0.04 1.99 2.05 2faxA1 GLU 42 HG2 0.02 0.05 -0.03 -0.04 2.34 2.34 2faxA1 GLU 42 HG3 0.02 -0.11 0.00 -0.04 2.34 2.21 2faxA1 LEU 43 H 0.05 0.26 -0.31 -0.55 8.37 7.83 2faxA1 LEU 43 HA 0.07 0.05 0.42 -0.75 4.35 4.12 2faxA1 LEU 43 HB2 0.10 -0.07 0.05 -0.04 1.64 1.68 2faxA1 LEU 43 HB3 0.11 0.12 0.17 -0.04 1.64 2.00 2faxA1 LEU 43 HG 0.13 0.09 -0.25 -0.04 1.64 1.57 2faxA1 LEU 43 HD13 0.13 -0.02 -0.01 -0.04 0.93 0.98 2faxA1 LEU 43 HD23 0.35 -0.03 -0.09 -0.04 0.89 1.08 2faxA1 LEU 44 H 0.04 0.51 -0.03 -0.55 8.37 8.35 2faxA1 LEU 44 HA 0.03 0.07 0.30 -0.75 4.35 3.99 2faxA1 LEU 44 HB2 0.01 0.01 0.06 -0.04 1.64 1.67 2faxA1 LEU 44 HB3 0.00 0.07 0.11 -0.04 1.64 1.77 2faxA1 LEU 44 HG 0.02 0.16 0.07 -0.04 1.64 1.85 2faxA1 LEU 44 HD13 -0.02 -0.02 -0.03 -0.04 0.93 0.83 2faxA1 LEU 44 HD23 -0.01 0.01 -0.06 -0.04 0.89 0.79 2faxA1 ASN 45 H 0.03 0.13 -0.85 -0.55 8.53 7.29 2faxA1 ASN 45 HA 0.01 0.06 0.53 -0.75 4.76 4.60 2faxA1 ASN 45 HB2 0.02 0.00 0.06 -0.04 2.88 2.92 2faxA1 ASN 45 HB3 0.02 0.20 0.05 -0.04 2.79 3.02 2faxA1 ASN 45 HD21 0.01 -0.06 -0.03 -0.04 7.03 6.91 2faxA1 ASN 45 HD22 0.02 0.03 -0.04 -0.04 7.74 7.70 2faxA1 GLU 46 H 0.03 0.44 -0.18 -0.55 8.60 8.34 2faxA1 GLU 46 HA 0.02 -0.02 0.48 -0.75 4.29 4.02 2faxA1 GLU 46 HB2 0.05 0.16 0.05 -0.04 2.09 2.31 2faxA1 GLU 46 HB3 0.04 -0.07 0.03 -0.04 1.99 1.95 2faxA1 GLU 46 HG2 0.04 0.12 0.12 -0.04 2.34 2.58 2faxA1 GLU 46 HG3 0.05 -0.11 0.07 -0.04 2.34 2.31 2faxA1 ASP 47 H 0.02 0.08 0.20 -0.55 8.40 8.14 2faxA1 ASP 47 HA 0.01 0.14 0.47 -0.75 4.63 4.49 2faxA1 ASP 47 HB2 0.01 -0.00 0.17 -0.04 2.71 2.85 2faxA1 ASP 47 HB3 0.00 -0.01 0.09 -0.04 2.70 2.74 2faxA1 ILE 48 H 0.02 0.06 -0.06 -0.55 8.25 7.72 2faxA1 ILE 48 HA 0.02 0.36 0.90 -0.75 4.18 4.70 2faxA1 ILE 48 HB 0.01 -0.05 0.01 -0.04 1.89 1.81 2faxA1 ILE 48 HG12 -0.01 0.09 -0.14 -0.04 1.49 1.40 2faxA1 ILE 48 HG13 -0.00 -0.11 -0.33 -0.04 1.21 0.73 2faxA1 ILE 48 HG23 0.00 -0.02 -0.34 -0.04 0.93 0.53 2faxA1 ILE 48 HD13 -0.03 -0.00 -0.05 -0.04 0.88 0.75 2faxA1 LEU 49 H 0.05 0.69 0.27 -0.55 8.37 8.83 2faxA1 LEU 49 HA 0.11 0.12 0.78 -0.75 4.35 4.60 2faxA1 LEU 49 HB2 0.08 -0.07 0.17 -0.04 1.64 1.79 2faxA1 LEU 49 HB3 0.14 -0.09 -0.02 -0.04 1.64 1.63 2faxA1 LEU 49 HG 0.05 0.18 -0.07 -0.04 1.64 1.75 2faxA1 LEU 49 HD13 0.04 -0.02 -0.10 -0.04 0.93 0.81 2faxA1 LEU 49 HD23 0.07 -0.01 -0.20 -0.04 0.89 0.72 2faxA1 ILE 50 H 0.16 0.37 0.20 -0.55 8.25 8.44 2faxA1 ILE 50 HA 0.23 0.21 0.97 -0.75 4.18 4.84 2faxA1 ILE 50 HB 0.22 -0.01 0.32 -0.04 1.89 2.38 2faxA1 ILE 50 HG12 0.05 -0.02 -0.17 -0.04 1.49 1.31 2faxA1 ILE 50 HG13 0.09 0.06 -0.21 -0.04 1.21 1.11 2faxA1 ILE 50 HG23 0.30 -0.03 -0.13 -0.04 0.93 1.03 2faxA1 ILE 50 HD13 0.03 0.01 -0.13 -0.04 0.88 0.75 2faxA1 LEU 51 H 0.30 0.68 0.33 -0.55 8.37 9.13 2faxA1 LEU 51 HA 0.37 0.32 1.12 -0.75 4.35 5.41 2faxA1 LEU 51 HB2 0.39 -0.03 0.07 -0.04 1.64 2.03 2faxA1 LEU 51 HB3 0.72 -0.05 -0.01 -0.04 1.64 2.26 2faxA1 LEU 51 HG 0.24 0.02 -0.37 -0.04 1.64 1.49 2faxA1 LEU 51 HD13 0.22 0.01 -0.11 -0.04 0.93 1.00 2faxA1 LEU 51 HD23 0.41 0.03 -0.20 -0.04 0.89 1.09 2faxA1 GLY 52 H 0.12 0.63 0.50 -0.55 8.43 9.14 2faxA1 GLY 52 HA2 -0.69 0.45 1.23 -0.51 4.01 4.49 2faxA1 GLY 52 HA3 -1.82 -0.09 0.25 -0.51 4.01 1.84 2faxA1 CYS 53 H -0.15 0.67 0.45 -0.55 8.50 8.92 2faxA1 CYS 53 HA -0.14 0.06 0.79 -0.75 4.58 4.54 2faxA1 CYS 53 HB2 -2.22 0.11 -0.05 -0.04 2.97 0.76 2faxA1 CYS 53 HB3 -0.62 0.07 0.05 -0.04 2.97 2.43 2faxA1 SER 54 H 0.15 0.08 0.26 -0.55 8.46 8.41 2faxA1 SER 54 HA -0.05 0.22 0.75 -0.75 4.49 4.66 2faxA1 SER 54 HB2 -0.17 0.12 0.15 -0.04 3.95 4.00 2faxA1 SER 54 HB3 -0.01 -0.20 0.25 -0.04 3.93 3.93 2faxA1 ALA 55 H -0.97 0.37 0.34 -0.55 8.40 7.59 2faxA1 ALA 55 HA -1.65 0.17 0.52 -0.75 4.34 2.63 2faxA1 ALA 55 HB3 -1.39 -0.05 0.15 -0.04 1.41 0.08 2faxA1 MET 56 H -0.33 0.73 0.30 -0.55 8.47 8.62 2faxA1 MET 56 HA -0.17 0.14 0.88 -0.75 4.52 4.61 2faxA1 MET 56 HB2 -0.20 0.19 -0.22 -0.04 2.15 1.88 2faxA1 MET 56 HB3 -0.15 -0.06 0.06 -0.04 2.03 1.84 2faxA1 MET 56 HG2 -0.19 0.05 -0.36 -0.04 2.63 2.09 2faxA1 MET 56 HG3 -0.42 -0.13 -0.02 -0.04 2.56 1.95 2faxA1 MET 56 HE3 -0.07 0.00 0.05 -0.04 2.10 2.04 2faxA1 GLY 57 H -0.04 0.11 0.10 -0.55 8.43 8.06 2faxA1 GLY 57 HA2 0.07 -0.03 0.36 -0.51 4.01 3.90 2faxA1 GLY 57 HA3 0.01 0.09 0.31 -0.51 4.01 3.92 2faxA1 ASP 58 H 0.12 0.05 0.10 -0.55 8.40 8.12 2faxA1 ASP 58 HA 0.10 -0.02 0.35 -0.75 4.63 4.31 2faxA1 ASP 58 HB2 0.03 0.17 -0.18 -0.04 2.71 2.69 2faxA1 ASP 58 HB3 0.04 0.05 0.26 -0.04 2.70 3.01 2faxA1 GLU 59 H 0.00 -0.02 -0.10 -0.55 8.60 7.94 2faxA1 GLU 59 HA -0.01 -0.14 0.31 -0.75 4.29 3.70 2faxA1 GLU 59 HB2 0.08 0.31 -0.13 -0.04 2.09 2.31 2faxA1 GLU 59 HB3 0.15 -0.15 0.11 -0.04 1.99 2.06 2faxA1 GLU 59 HG2 0.08 -0.02 -0.12 -0.04 2.34 2.23 2faxA1 GLU 59 HG3 0.08 0.08 -0.04 -0.04 2.34 2.42 2faxA1 VAL 60 H -0.03 0.55 -0.03 -0.55 8.24 8.17 2faxA1 VAL 60 HA 0.10 0.21 0.89 -0.75 4.13 4.58 2faxA1 VAL 60 HB 0.01 -0.05 0.08 -0.04 2.12 2.12 2faxA1 VAL 60 HG13 0.03 0.05 -0.21 -0.04 0.97 0.80 2faxA1 VAL 60 HG23 -0.03 0.08 -0.26 -0.04 0.95 0.69 2faxA1 LEU 61 H 0.03 0.19 0.09 -0.55 8.37 8.13 2faxA1 LEU 61 HA 0.03 0.11 0.54 -0.75 4.35 4.27 2faxA1 LEU 61 HB2 -0.00 0.04 0.01 -0.04 1.64 1.64 2faxA1 LEU 61 HB3 0.10 -0.05 -0.02 -0.04 1.64 1.64 2faxA1 LEU 61 HG -0.13 0.02 -0.00 -0.04 1.64 1.49 2faxA1 LEU 61 HD13 -0.23 0.02 -0.07 -0.04 0.93 0.62 2faxA1 LEU 61 HD23 -0.52 -0.00 -0.07 -0.04 0.89 0.26 2faxA1 GLU 62 H -0.23 0.12 0.14 -0.55 8.60 8.09 2faxA1 GLU 62 HA -0.39 0.04 0.42 -0.75 4.29 3.61 2faxA1 GLU 62 HB2 -0.93 0.07 0.14 -0.04 2.09 1.33 2faxA1 GLU 62 HB3 -0.85 -0.11 0.16 -0.04 1.99 1.14 2faxA1 GLU 62 HG2 -0.95 0.05 0.08 -0.04 2.34 1.48 2faxA1 GLU 62 HG3 -3.60 0.03 0.01 -0.04 2.34 -1.26 2faxA1 GLU 63 H -0.25 0.10 0.19 -0.55 8.60 8.10 2faxA1 GLU 63 HA -0.10 0.18 0.48 -0.75 4.29 4.09 2faxA1 GLU 63 HB2 -0.10 -0.05 0.12 -0.04 2.09 2.01 2faxA1 GLU 63 HB3 -0.06 0.09 0.01 -0.04 1.99 1.99 2faxA1 GLU 63 HG2 -0.05 0.06 -0.03 -0.04 2.34 2.28 2faxA1 GLU 63 HG3 -0.10 0.04 0.03 -0.04 2.34 2.27 2faxA1 SER 64 H -0.21 -0.01 0.03 -0.55 8.46 7.73 2faxA1 SER 64 HA -0.05 0.24 0.49 -0.75 4.49 4.41 2faxA1 SER 64 HB2 -0.01 0.11 0.08 -0.04 3.95 4.08 2faxA1 SER 64 HB3 -0.05 -0.01 0.10 -0.04 3.93 3.93 2faxA1 GLU 65 H -0.21 -0.17 -0.22 -0.55 8.60 7.47 2faxA1 GLU 65 HA 0.01 0.37 0.98 -0.75 4.29 4.90 2faxA1 GLU 65 HB2 0.02 -0.16 0.02 -0.04 2.09 1.93 2faxA1 GLU 65 HB3 0.15 0.03 -0.15 -0.04 1.99 1.98 2faxA1 GLU 65 HG2 0.07 0.17 -0.09 -0.04 2.34 2.45 2faxA1 GLU 65 HG3 0.08 -0.07 -0.35 -0.04 2.34 1.96 2faxA1 PHE 66 H -0.13 -0.05 0.02 -0.55 8.34 7.64 2faxA1 PHE 66 HA 0.11 0.13 0.44 -0.75 4.62 4.54 2faxA1 PHE 66 HB2 -0.08 -0.13 0.15 -0.04 3.15 3.05 2faxA1 PHE 66 HB3 -0.15 0.05 0.14 -0.04 3.06 3.05 2faxA1 PHE 66 HD2 -0.01 -0.05 -0.12 -0.04 7.28 7.06 2faxA1 PHE 66 HE2 -0.18 0.06 -0.10 -0.04 7.38 7.12 2faxA1 PHE 66 HZ 0.37 0.04 -0.19 -0.04 7.32 7.50 2faxA1 GLU 67 H 0.02 0.53 -0.02 -0.55 8.60 8.58 2faxA1 GLU 67 HA 0.00 0.00 0.31 -0.75 4.29 3.84 2faxA1 GLU 67 HB2 -0.02 -0.03 -0.11 -0.04 2.09 1.90 2faxA1 GLU 67 HB3 -0.04 0.10 0.08 -0.04 1.99 2.10 2faxA1 GLU 67 HG2 -0.02 0.01 -0.07 -0.04 2.34 2.22 2faxA1 GLU 67 HG3 -0.02 0.03 -0.35 -0.04 2.34 1.96 2faxA1 PRO 68 HA -0.03 0.05 0.41 -0.51 4.44 4.36 2faxA1 PRO 68 HB2 0.01 0.05 -0.06 -0.04 2.28 2.23 2faxA1 PRO 68 HB3 -0.01 0.03 0.03 -0.04 2.02 2.03 2faxA1 PRO 68 HG2 0.01 0.15 -0.12 -0.04 2.03 2.04 2faxA1 PRO 68 HG3 -0.01 0.19 -0.14 -0.04 2.03 2.03 2faxA1 PRO 68 HD2 -0.02 -0.26 -0.58 -0.04 3.68 2.78 2faxA1 PRO 68 HD3 -0.03 0.27 -0.07 -0.04 3.65 3.79 2faxA1 PHE 69 H 0.07 0.36 -0.43 -0.55 8.34 7.79 2faxA1 PHE 69 HA -0.10 0.03 0.44 -0.75 4.62 4.25 2faxA1 PHE 69 HB2 -0.11 0.01 0.07 -0.04 3.15 3.08 2faxA1 PHE 69 HB3 -0.29 0.13 0.22 -0.04 3.06 3.07 2faxA1 PHE 69 HD2 -0.53 -0.00 -0.03 -0.04 7.28 6.68 2faxA1 PHE 69 HE2 -0.11 -0.01 -0.11 -0.04 7.38 7.11 2faxA1 PHE 69 HZ -0.00 0.04 -0.11 -0.04 7.32 7.21 2faxA1 ILE 70 H -0.24 0.50 -0.05 -0.55 8.25 7.91 2faxA1 ILE 70 HA -0.58 0.03 0.31 -0.75 4.18 3.19 2faxA1 ILE 70 HB -0.09 0.08 0.12 -0.04 1.89 1.97 2faxA1 ILE 70 HG12 -0.55 0.11 -0.01 -0.04 1.49 1.00 2faxA1 ILE 70 HG13 -0.06 -0.08 -0.07 -0.04 1.21 0.96 2faxA1 ILE 70 HG23 0.17 0.00 -0.15 -0.04 0.93 0.91 2faxA1 ILE 70 HD13 -0.11 -0.00 -0.09 -0.04 0.88 0.64 2faxA1 GLU 71 H -0.12 0.51 -0.18 -0.55 8.60 8.26 2faxA1 GLU 71 HA -0.12 0.02 0.35 -0.75 4.29 3.79 2faxA1 GLU 71 HB2 -0.06 0.12 0.08 -0.04 2.09 2.18 2faxA1 GLU 71 HB3 -0.06 -0.03 0.00 -0.04 1.99 1.86 2faxA1 GLU 71 HG2 -0.02 0.00 0.03 -0.04 2.34 2.30 2faxA1 GLU 71 HG3 -0.03 -0.08 -0.18 -0.04 2.34 2.01 2faxA1 GLU 72 H -0.14 0.51 -0.20 -0.55 8.60 8.22 2faxA1 GLU 72 HA -0.10 0.02 0.43 -0.75 4.29 3.89 2faxA1 GLU 72 HB2 -0.05 0.04 0.13 -0.04 2.09 2.17 2faxA1 GLU 72 HB3 -0.08 0.05 0.13 -0.04 1.99 2.04 2faxA1 GLU 72 HG2 -0.05 -0.00 -0.12 -0.04 2.34 2.12 2faxA1 GLU 72 HG3 -0.04 -0.02 0.06 -0.04 2.34 2.30 2faxA1 ILE 73 H -0.33 0.48 -0.15 -0.55 8.25 7.70 2faxA1 ILE 73 HA -0.16 0.09 0.58 -0.75 4.18 3.94 2faxA1 ILE 73 HB -0.18 0.01 0.01 -0.04 1.89 1.69 2faxA1 ILE 73 HG12 -0.68 0.14 0.07 -0.04 1.49 0.97 2faxA1 ILE 73 HG13 -0.31 0.12 -0.21 -0.04 1.21 0.78 2faxA1 ILE 73 HG23 -0.25 0.00 -0.03 -0.04 0.93 0.61 2faxA1 ILE 73 HD13 -0.36 -0.03 -0.12 -0.04 0.88 0.33 2faxA1 SER 74 H -0.32 0.34 -0.38 -0.55 8.46 7.56 2faxA1 SER 74 HA -0.60 -0.00 0.22 -0.75 4.49 3.35 2faxA1 SER 74 HB2 -1.76 -0.06 0.03 -0.04 3.95 2.12 2faxA1 SER 74 HB3 -0.64 0.08 0.11 -0.04 3.93 3.44 2faxA1 THR 75 H -0.21 0.19 -0.33 -0.55 8.28 7.39 2faxA1 THR 75 HA -0.14 0.22 0.89 -0.75 4.39 4.61 2faxA1 THR 75 HB -0.07 -0.02 0.17 -0.04 4.32 4.36 2faxA1 THR 75 HG23 -0.12 0.00 -0.03 -0.04 1.22 1.04 2faxA1 LYS 76 H -0.13 0.60 -0.14 -0.55 8.42 8.20 2faxA1 LYS 76 HA -0.05 0.18 0.89 -0.75 4.32 4.58 2faxA1 LYS 76 HB2 -0.06 0.05 0.09 -0.04 1.87 1.91 2faxA1 LYS 76 HB3 -0.04 -0.02 0.18 -0.04 1.79 1.87 2faxA1 LYS 76 HG2 -0.05 -0.00 -0.09 -0.04 1.46 1.28 2faxA1 LYS 76 HG3 -0.08 -0.09 -0.11 -0.04 1.46 1.14 2faxA1 LYS 76 HD2 -0.06 -0.00 0.02 -0.04 1.69 1.60 2faxA1 LYS 76 HD3 -0.03 -0.04 -0.01 -0.04 1.68 1.55 2faxA1 LYS 76 HE2 -0.04 -0.05 -0.02 -0.04 2.99 2.84 2faxA1 LYS 76 HE3 -0.06 0.16 0.04 -0.04 2.99 3.08 2faxA1 ILE 77 H -0.06 0.18 -0.23 -0.55 8.25 7.59 2faxA1 ILE 77 HA -0.02 0.30 1.00 -0.75 4.18 4.71 2faxA1 ILE 77 HB 0.00 -0.05 0.05 -0.04 1.89 1.86 2faxA1 ILE 77 HG12 -0.11 0.08 -0.12 -0.04 1.49 1.31 2faxA1 ILE 77 HG13 0.02 0.09 -0.21 -0.04 1.21 1.07 2faxA1 ILE 77 HG23 -0.05 -0.00 -0.23 -0.04 0.93 0.61 2faxA1 ILE 77 HD13 0.01 -0.05 -0.16 -0.04 0.88 0.64 2faxA1 SER 78 H -0.01 0.05 -0.07 -0.55 8.46 7.88 2faxA1 SER 78 HA 0.02 0.12 0.37 -0.75 4.49 4.25 2faxA1 SER 78 HB2 0.01 0.08 0.16 -0.04 3.95 4.15 2faxA1 SER 78 HB3 -0.00 -0.06 0.10 -0.04 3.93 3.93 2faxA1 GLY 79 H 0.01 0.89 0.29 -0.55 8.43 9.07 2faxA1 GLY 79 HA2 0.00 -0.04 0.39 -0.51 4.01 3.85 2faxA1 GLY 79 HA3 0.00 0.03 0.51 -0.51 4.01 4.04 2faxA1 LYS 80 H 0.01 0.47 -0.50 -0.55 8.42 7.85 2faxA1 LYS 80 HA 0.01 0.10 0.61 -0.75 4.32 4.28 2faxA1 LYS 80 HB2 0.01 0.08 0.08 -0.04 1.87 1.99 2faxA1 LYS 80 HB3 0.01 0.04 -0.02 -0.04 1.79 1.79 2faxA1 LYS 80 HG2 0.01 0.01 -0.04 -0.04 1.46 1.39 2faxA1 LYS 80 HG3 0.00 0.00 -0.15 -0.04 1.46 1.28 2faxA1 LYS 80 HD2 0.00 0.06 0.07 -0.04 1.69 1.78 2faxA1 LYS 80 HD3 0.01 -0.14 0.00 -0.04 1.68 1.51 2faxA1 LYS 80 HE2 0.02 -0.11 -0.05 -0.04 2.99 2.81 2faxA1 LYS 80 HE3 0.02 -0.03 -0.06 -0.04 2.99 2.88 2faxA1 LYS 81 H 0.01 0.29 0.32 -0.55 8.42 8.48 2faxA1 LYS 81 HA -0.00 0.21 0.83 -0.75 4.32 4.61 2faxA1 LYS 81 HB2 0.00 0.25 0.34 -0.04 1.87 2.42 2faxA1 LYS 81 HB3 -0.01 -0.09 0.12 -0.04 1.79 1.78 2faxA1 LYS 81 HG2 -0.01 -0.02 0.09 -0.04 1.46 1.48 2faxA1 LYS 81 HG3 -0.00 0.06 0.14 -0.04 1.46 1.62 2faxA1 LYS 81 HD2 -0.01 -0.02 0.04 -0.04 1.69 1.66 2faxA1 LYS 81 HD3 -0.01 -0.03 0.04 -0.04 1.68 1.63 2faxA1 LYS 81 HE2 -0.01 -0.02 0.04 -0.04 2.99 2.96 2faxA1 LYS 81 HE3 -0.01 -0.01 0.06 -0.04 2.99 2.99 2faxA1 VAL 82 H -0.00 0.60 0.46 -0.55 8.24 8.75 2faxA1 VAL 82 HA 0.04 0.22 0.94 -0.75 4.13 4.57 2faxA1 VAL 82 HB 0.01 -0.04 0.03 -0.04 2.12 2.08 2faxA1 VAL 82 HG13 0.02 0.03 -0.29 -0.04 0.97 0.69 2faxA1 VAL 82 HG23 -0.05 -0.02 -0.22 -0.04 0.95 0.62 2faxA1 ALA 83 H 0.09 0.77 0.43 -0.55 8.40 9.14 2faxA1 ALA 83 HA 0.09 0.08 0.85 -0.75 4.34 4.61 2faxA1 ALA 83 HB3 0.02 0.01 -0.01 -0.04 1.41 1.39 2faxA1 LEU 84 H 0.18 0.21 0.14 -0.55 8.37 8.36 2faxA1 LEU 84 HA 0.15 0.38 1.11 -0.75 4.35 5.24 2faxA1 LEU 84 HB2 -0.16 -0.05 0.05 -0.04 1.64 1.44 2faxA1 LEU 84 HB3 -0.34 -0.00 0.07 -0.04 1.64 1.33 2faxA1 LEU 84 HG -0.17 -0.03 -0.19 -0.04 1.64 1.20 2faxA1 LEU 84 HD13 -0.61 0.00 -0.15 -0.04 0.93 0.13 2faxA1 LEU 84 HD23 -0.50 0.03 -0.21 -0.04 0.89 0.17 2faxA1 PHE 85 H 0.01 0.57 0.47 -0.55 8.34 8.84 2faxA1 PHE 85 HA -0.09 0.28 0.73 -0.75 4.62 4.79 2faxA1 PHE 85 HB2 -0.09 -0.03 0.13 -0.04 3.15 3.12 2faxA1 PHE 85 HB3 -0.12 0.07 -0.14 -0.04 3.06 2.82 2faxA1 PHE 85 HD2 0.17 -0.00 -0.31 -0.04 7.28 7.09 2faxA1 PHE 85 HE2 0.13 0.05 -0.30 -0.04 7.38 7.22 2faxA1 PHE 85 HZ 0.18 -0.01 -0.23 -0.04 7.32 7.21 2faxA1 GLY 86 H 0.30 0.55 0.31 -0.55 8.43 9.05 2faxA1 GLY 86 HA2 0.21 -0.14 0.29 -0.51 4.01 3.87 2faxA1 GLY 86 HA3 0.47 0.32 0.48 -0.51 4.01 4.77 2faxA1 SER 87 H 0.16 -0.03 0.14 -0.55 8.46 8.18 2faxA1 SER 87 HA 0.17 0.46 0.95 -0.75 4.49 5.32 2faxA1 SER 87 HB2 0.04 0.03 -0.11 -0.04 3.95 3.87 2faxA1 SER 87 HB3 -0.01 -0.28 0.10 -0.04 3.93 3.70 2faxA1 TYR 88 H -0.21 0.62 0.40 -0.55 8.29 8.55 2faxA1 TYR 88 HA -0.58 0.03 0.81 -0.75 4.56 4.07 2faxA1 TYR 88 HB2 -0.54 -0.18 0.08 -0.04 3.06 2.37 2faxA1 TYR 88 HB3 -0.86 0.05 -0.18 -0.04 2.98 1.94 2faxA1 TYR 88 HD2 0.05 -0.09 -0.33 -0.04 7.15 6.74 2faxA1 TYR 88 HE2 0.06 0.21 -0.39 -0.04 6.85 6.69 2faxA1 GLY 89 H -0.49 0.01 0.11 -0.55 8.43 7.51 2faxA1 GLY 89 HA2 -0.25 0.24 0.98 -0.51 4.01 4.46 2faxA1 GLY 89 HA3 -0.38 -0.01 0.44 -0.51 4.01 3.55 2faxA1 TRP 90 H -0.58 0.07 0.18 -0.55 7.97 7.08 2faxA1 TRP 90 HA 0.03 0.24 0.54 -0.75 4.62 4.68 2faxA1 TRP 90 HB2 0.02 0.09 0.12 -0.04 3.23 3.42 2faxA1 TRP 90 HB3 0.00 0.03 0.11 -0.04 3.23 3.33 2faxA1 TRP 90 HD1 0.02 0.06 -0.22 -0.04 7.22 7.04 2faxA1 TRP 90 HE1 -0.00 -0.01 -0.01 -0.04 10.20 10.13 2faxA1 TRP 90 HE3 -0.02 0.03 0.08 -0.04 7.59 7.64 2faxA1 TRP 90 HZ2 -0.03 -0.04 0.01 -0.04 7.44 7.33 2faxA1 TRP 90 HZ3 -0.03 0.04 0.04 -0.04 7.13 7.14 2faxA1 TRP 90 HH2 -0.03 0.02 0.02 -0.04 7.19 7.16 2faxA1 GLY 91 H -0.30 -0.17 -0.19 -0.55 8.43 7.21 2faxA1 GLY 91 HA2 0.14 0.25 0.62 -0.51 4.01 4.51 2faxA1 GLY 91 HA3 -0.03 -0.17 0.36 -0.51 4.01 3.67 2faxA1 ASP 92 H 0.02 -0.01 0.12 -0.55 8.40 7.99 2faxA1 ASP 92 HA -0.00 0.30 0.75 -0.75 4.63 4.92 2faxA1 ASP 92 HB2 0.02 0.08 0.17 -0.04 2.71 2.93 2faxA1 ASP 92 HB3 0.07 0.11 -0.08 -0.04 2.70 2.76 2faxA1 GLY 93 H -0.09 -0.08 0.01 -0.55 8.43 7.72 2faxA1 GLY 93 HA2 0.08 -0.01 0.19 -0.51 4.01 3.75 2faxA1 GLY 93 HA3 -0.17 0.40 0.76 -0.51 4.01 4.49 2faxA1 LYS 94 H 0.08 -0.02 0.05 -0.55 8.42 7.97 2faxA1 LYS 94 HA 0.01 0.17 0.30 -0.75 4.32 4.05 2faxA1 LYS 94 HB2 0.05 0.05 0.10 -0.04 1.87 2.03 2faxA1 LYS 94 HB3 0.10 -0.11 0.14 -0.04 1.79 1.88 2faxA1 LYS 94 HG2 0.06 0.05 -0.01 -0.04 1.46 1.52 2faxA1 LYS 94 HG3 0.08 0.10 -0.18 -0.04 1.46 1.42 2faxA1 LYS 94 HD2 0.02 -0.09 0.09 -0.04 1.69 1.67 2faxA1 LYS 94 HD3 0.02 0.02 0.02 -0.04 1.68 1.70 2faxA1 LYS 94 HE2 0.03 0.02 -0.01 -0.04 2.99 2.99 2faxA1 LYS 94 HE3 0.03 0.05 -0.02 -0.04 2.99 3.01 2faxA1 TRP 95 H 0.48 -0.05 -0.15 -0.55 7.97 7.70 2faxA1 TRP 95 HA -0.03 0.31 0.28 -0.75 4.62 4.42 2faxA1 TRP 95 HB2 -0.07 0.10 -0.50 -0.04 3.23 2.73 2faxA1 TRP 95 HB3 -0.08 -0.18 -0.05 -0.04 3.23 2.88 2faxA1 TRP 95 HD1 -0.15 -0.02 -0.41 -0.04 7.22 6.60 2faxA1 TRP 95 HE1 -0.12 0.37 -0.26 -0.04 10.20 10.15 2faxA1 TRP 95 HE3 -0.16 -0.22 -0.16 -0.04 7.59 7.01 2faxA1 TRP 95 HZ2 0.01 0.02 -0.17 -0.04 7.44 7.26 2faxA1 TRP 95 HZ3 -0.49 -0.02 -0.16 -0.04 7.13 6.42 2faxA1 TRP 95 HH2 0.09 0.11 -0.35 -0.04 7.19 6.99 2faxA1 MET 96 H -0.59 0.10 -0.46 -0.55 8.47 6.96 2faxA1 MET 96 HA -0.78 0.08 0.40 -0.75 4.52 3.47 2faxA1 MET 96 HB2 -2.16 -0.09 -0.09 -0.04 2.15 -0.23 2faxA1 MET 96 HB3 -0.72 0.13 -0.01 -0.04 2.03 1.39 2faxA1 MET 96 HG2 -0.46 0.04 -0.25 -0.04 2.63 1.92 2faxA1 MET 96 HG3 -0.35 0.06 -0.20 -0.04 2.56 2.03 2faxA1 MET 96 HE3 -0.33 0.03 -0.25 -0.04 2.10 1.50 2faxA1 ARG 97 H -0.20 0.46 -0.04 -0.55 8.46 8.12 2faxA1 ARG 97 HA -0.12 0.08 0.47 -0.75 4.34 4.01 2faxA1 ARG 97 HB2 -0.05 0.08 0.18 -0.04 1.90 2.06 2faxA1 ARG 97 HB3 -0.05 0.01 0.02 -0.04 1.80 1.74 2faxA1 ARG 97 HG2 -0.09 0.02 0.02 -0.04 1.67 1.59 2faxA1 ARG 97 HG3 -0.10 0.06 -0.06 -0.04 1.67 1.53 2faxA1 ARG 97 HD2 -0.04 0.03 -0.02 -0.04 3.22 3.15 2faxA1 ARG 97 HD3 -0.04 0.03 -0.04 -0.04 3.22 3.12 2faxA1 ASP 98 H -0.05 0.50 -0.18 -0.55 8.40 8.12 2faxA1 ASP 98 HA -0.02 0.06 0.40 -0.75 4.63 4.31 2faxA1 ASP 98 HB2 0.03 0.09 0.12 -0.04 2.71 2.91 2faxA1 ASP 98 HB3 0.02 -0.02 0.01 -0.04 2.70 2.67 2faxA1 PHE 99 H -0.00 0.42 -0.14 -0.55 8.34 8.07 2faxA1 PHE 99 HA -0.06 0.00 0.41 -0.75 4.62 4.21 2faxA1 PHE 99 HB2 -0.23 0.06 0.11 -0.04 3.15 3.05 2faxA1 PHE 99 HB3 -0.29 0.07 0.14 -0.04 3.06 2.94 2faxA1 PHE 99 HD2 -0.09 -0.02 0.03 -0.04 7.28 7.15 2faxA1 PHE 99 HE2 0.11 0.04 -0.07 -0.04 7.38 7.42 2faxA1 PHE 99 HZ 0.41 0.00 -0.11 -0.04 7.32 7.59 2faxA1 GLU 100 H -0.10 0.63 -0.21 -0.55 8.60 8.38 2faxA1 GLU 100 HA -0.23 0.01 0.36 -0.75 4.29 3.68 2faxA1 GLU 100 HB2 -0.17 -0.02 0.12 -0.04 2.09 1.99 2faxA1 GLU 100 HB3 -0.11 0.10 0.19 -0.04 1.99 2.12 2faxA1 GLU 100 HG2 -0.09 0.01 -0.20 -0.04 2.34 2.02 2faxA1 GLU 100 HG3 -0.11 -0.02 0.04 -0.04 2.34 2.21 2faxA1 GLU 101 H -0.07 0.53 -0.07 -0.55 8.60 8.45 2faxA1 GLU 101 HA -0.07 0.03 0.41 -0.75 4.29 3.90 2faxA1 GLU 101 HB2 -0.05 -0.00 0.12 -0.04 2.09 2.12 2faxA1 GLU 101 HB3 -0.05 0.06 0.17 -0.04 1.99 2.13 2faxA1 GLU 101 HG2 -0.07 0.01 -0.26 -0.04 2.34 1.97 2faxA1 GLU 101 HG3 -0.05 -0.02 0.03 -0.04 2.34 2.26 2faxA1 ARG 102 H -0.06 0.55 -0.29 -0.55 8.46 8.11 2faxA1 ARG 102 HA -0.27 0.00 0.36 -0.75 4.34 3.68 2faxA1 ARG 102 HB2 -0.04 0.03 0.10 -0.04 1.90 1.95 2faxA1 ARG 102 HB3 0.05 0.14 0.19 -0.04 1.80 2.14 2faxA1 ARG 102 HG2 -0.54 0.03 -0.24 -0.04 1.67 0.88 2faxA1 ARG 102 HG3 -0.25 -0.03 -0.02 -0.04 1.67 1.33 2faxA1 ARG 102 HD2 0.07 -0.05 -0.04 -0.04 3.22 3.16 2faxA1 ARG 102 HD3 0.24 -0.01 -0.04 -0.04 3.22 3.36 2faxA1 MET 103 H -0.13 0.54 -0.04 -0.55 8.47 8.30 2faxA1 MET 103 HA -0.05 0.04 0.36 -0.75 4.52 4.12 2faxA1 MET 103 HB2 -0.16 0.06 0.06 -0.04 2.15 2.08 2faxA1 MET 103 HB3 -0.05 -0.00 -0.04 -0.04 2.03 1.90 2faxA1 MET 103 HG2 -0.17 0.23 0.07 -0.04 2.63 2.73 2faxA1 MET 103 HG3 -0.35 -0.07 -0.07 -0.04 2.56 2.04 2faxA1 MET 103 HE3 0.06 0.01 -0.09 -0.04 2.10 2.04 2faxA1 ASN 104 H -0.12 0.53 -0.21 -0.55 8.53 8.18 2faxA1 ASN 104 HA -0.04 0.20 0.48 -0.75 4.76 4.64 2faxA1 ASN 104 HB2 -0.08 0.12 0.21 -0.04 2.88 3.09 2faxA1 ASN 104 HB3 -0.05 -0.05 0.01 -0.04 2.79 2.66 2faxA1 ASN 104 HD21 -0.06 -0.07 -0.00 -0.04 7.03 6.86 2faxA1 ASN 104 HD22 -0.07 0.03 -0.13 -0.04 7.74 7.54 2faxA1 GLY 105 H -0.17 0.50 -0.20 -0.55 8.43 8.02 2faxA1 GLY 105 HA2 -0.05 -0.01 0.42 -0.51 4.01 3.86 2faxA1 GLY 105 HA3 -0.14 -0.00 0.33 -0.51 4.01 3.68 2faxA1 TYR 106 H -0.09 0.31 -0.43 -0.55 8.29 7.53 2faxA1 TYR 106 HA -0.02 0.09 0.72 -0.75 4.56 4.59 2faxA1 TYR 106 HB2 -0.02 0.06 0.08 -0.04 3.06 3.14 2faxA1 TYR 106 HB3 -0.03 0.08 0.15 -0.04 2.98 3.15 2faxA1 TYR 106 HD2 -0.01 0.01 -0.08 -0.04 7.15 7.02 2faxA1 TYR 106 HE2 -0.00 -0.08 -0.10 -0.04 6.85 6.63 2faxA1 GLY 107 H 0.04 0.43 -0.38 -0.55 8.43 7.98 2faxA1 GLY 107 HA2 0.02 0.05 0.32 -0.51 4.01 3.89 2faxA1 GLY 107 HA3 0.04 0.01 0.65 -0.51 4.01 4.20 2faxA1 CYS 108 H 0.04 0.40 0.02 -0.55 8.50 8.42 2faxA1 CYS 108 HA 0.01 0.18 0.61 -0.75 4.58 4.62 2faxA1 CYS 108 HB2 -0.00 -0.15 -0.23 -0.04 2.97 2.54 2faxA1 CYS 108 HB3 0.00 0.07 -0.09 -0.04 2.97 2.91 2faxA1 VAL 109 H -0.00 0.75 0.11 -0.55 8.24 8.55 2faxA1 VAL 109 HA -0.01 0.11 0.80 -0.75 4.13 4.27 2faxA1 VAL 109 HB -0.01 -0.02 0.08 -0.04 2.12 2.13 2faxA1 VAL 109 HG13 -0.01 -0.01 -0.13 -0.04 0.97 0.77 2faxA1 VAL 109 HG23 -0.00 0.01 -0.11 -0.04 0.95 0.81 2faxA1 VAL 110 H -0.03 0.20 0.03 -0.55 8.24 7.89 2faxA1 VAL 110 HA -0.03 0.19 0.74 -0.75 4.13 4.28 2faxA1 VAL 110 HB -0.04 -0.01 0.16 -0.04 2.12 2.19 2faxA1 VAL 110 HG13 -0.04 -0.00 -0.01 -0.04 0.97 0.87 2faxA1 VAL 110 HG23 -0.08 0.01 -0.07 -0.04 0.95 0.77 2faxA1 VAL 111 H -0.01 0.53 0.35 -0.55 8.24 8.56 2faxA1 VAL 111 HA -0.01 0.11 0.39 -0.75 4.13 3.86 2faxA1 VAL 111 HB -0.03 0.00 0.06 -0.04 2.12 2.10 2faxA1 VAL 111 HG13 -0.02 0.03 0.04 -0.04 0.97 0.98 2faxA1 VAL 111 HG23 -0.04 0.05 -0.11 -0.04 0.95 0.80 2faxA1 GLU 112 H 0.03 0.18 -0.03 -0.55 8.60 8.23 2faxA1 GLU 112 HA 0.03 0.17 0.74 -0.75 4.29 4.47 2faxA1 GLU 112 HB2 0.13 -0.07 -0.07 -0.04 2.09 2.04 2faxA1 GLU 112 HB3 0.17 0.00 0.07 -0.04 1.99 2.19 2faxA1 GLU 112 HG2 -0.10 -0.07 -0.48 -0.04 2.34 1.65 2faxA1 GLU 112 HG3 -0.28 -0.02 -0.13 -0.04 2.34 1.86 2faxA1 THR 113 H 0.09 0.10 0.10 -0.55 8.28 8.02 2faxA1 THR 113 HA 0.02 0.09 0.50 -0.75 4.39 4.24 2faxA1 THR 113 HB 0.06 -0.04 0.10 -0.04 4.32 4.39 2faxA1 THR 113 HG23 -0.01 0.05 -0.03 -0.04 1.22 1.19 2faxA1 PRO 114 HA 0.02 0.20 0.57 -0.51 4.44 4.72 2faxA1 PRO 114 HB2 -0.16 -0.09 -0.04 -0.04 2.28 1.95 2faxA1 PRO 114 HB3 -0.15 -0.02 -0.06 -0.04 2.02 1.75 2faxA1 PRO 114 HG2 -0.14 0.00 0.05 -0.04 2.03 1.90 2faxA1 PRO 114 HG3 -0.09 0.04 0.09 -0.04 2.03 2.03 2faxA1 PRO 114 HD2 -0.06 0.02 0.19 -0.04 3.68 3.79 2faxA1 PRO 114 HD3 -0.03 0.23 0.27 -0.04 3.65 4.08 2faxA1 LEU 115 H -0.37 0.49 0.36 -0.55 8.37 8.30 2faxA1 LEU 115 HA -0.23 0.15 0.78 -0.75 4.35 4.29 2faxA1 LEU 115 HB2 -1.42 0.11 0.07 -0.04 1.64 0.35 2faxA1 LEU 115 HB3 -0.91 -0.06 0.20 -0.04 1.64 0.83 2faxA1 LEU 115 HG -0.15 -0.10 -0.37 -0.04 1.64 0.98 2faxA1 LEU 115 HD13 -0.14 0.01 -0.10 -0.04 0.93 0.67 2faxA1 LEU 115 HD23 -0.28 -0.02 -0.08 -0.04 0.89 0.47 2faxA1 ILE 116 H -0.02 0.32 0.13 -0.55 8.25 8.13 2faxA1 ILE 116 HA 0.24 0.36 1.00 -0.75 4.18 5.03 2faxA1 ILE 116 HB 0.35 -0.10 -0.10 -0.04 1.89 2.00 2faxA1 ILE 116 HG12 -0.03 0.11 -0.00 -0.04 1.49 1.53 2faxA1 ILE 116 HG13 0.17 -0.00 -0.07 -0.04 1.21 1.27 2faxA1 ILE 116 HG23 -0.23 -0.00 -0.32 -0.04 0.93 0.34 2faxA1 ILE 116 HD13 -0.29 -0.02 -0.17 -0.04 0.88 0.35 2faxA1 VAL 117 H 0.29 0.43 0.26 -0.55 8.24 8.67 2faxA1 VAL 117 HA 0.10 0.18 0.83 -0.75 4.13 4.49 2faxA1 VAL 117 HB 0.06 -0.08 -0.05 -0.04 2.12 2.01 2faxA1 VAL 117 HG13 -0.02 0.01 -0.29 -0.04 0.97 0.63 2faxA1 VAL 117 HG23 0.02 0.00 -0.24 -0.04 0.95 0.69 2faxA1 GLN 118 H -0.13 0.19 0.10 -0.55 8.47 8.08 2faxA1 GLN 118 HA -0.83 0.08 0.77 -0.75 4.36 3.63 2faxA1 GLN 118 HB2 -0.46 0.00 0.07 -0.04 2.15 1.72 2faxA1 GLN 118 HB3 -0.19 -0.00 0.14 -0.04 2.02 1.93 2faxA1 GLN 118 HG2 -0.22 -0.07 -0.10 -0.04 2.40 1.96 2faxA1 GLN 118 HG3 -0.51 0.12 0.10 -0.04 2.39 2.07 2faxA1 GLN 118 HE21 0.01 -0.02 -0.00 -0.04 6.97 6.91 2faxA1 GLN 118 HE22 -0.05 -0.09 -0.04 -0.04 7.69 7.48 2faxA1 ASN 119 H -0.29 0.50 0.38 -0.55 8.53 8.58 2faxA1 ASN 119 HA -0.12 -0.11 0.30 -0.75 4.76 4.07 2faxA1 ASN 119 HB2 -0.08 0.26 0.05 -0.04 2.88 3.07 2faxA1 ASN 119 HB3 -0.06 -0.12 0.19 -0.04 2.79 2.76 2faxA1 ASN 119 HD21 -0.06 -0.04 0.06 -0.04 7.03 6.95 2faxA1 ASN 119 HD22 -0.09 -0.09 0.06 -0.04 7.74 7.59 2faxA1 GLU 120 H -0.05 0.09 0.13 -0.55 8.60 8.23 2faxA1 GLU 120 HA -0.04 0.01 0.51 -0.75 4.29 4.01 2faxA1 GLU 120 HB2 -0.03 -0.03 0.09 -0.04 2.09 2.07 2faxA1 GLU 120 HB3 -0.03 0.03 0.02 -0.04 1.99 1.97 2faxA1 GLU 120 HG2 -0.03 -0.04 -0.04 -0.04 2.34 2.18 2faxA1 GLU 120 HG3 -0.03 -0.02 0.03 -0.04 2.34 2.27 2faxA1 PRO 121 HA -0.02 0.08 0.20 -0.51 4.44 4.19 2faxA1 PRO 121 HB2 -0.02 -0.04 0.00 -0.04 2.28 2.18 2faxA1 PRO 121 HB3 -0.02 0.06 -0.27 -0.04 2.02 1.76 2faxA1 PRO 121 HG2 -0.03 0.03 -0.12 -0.04 2.03 1.87 2faxA1 PRO 121 HG3 -0.01 0.05 -0.04 -0.04 2.03 1.99 2faxA1 PRO 121 HD2 -0.03 0.06 0.15 -0.04 3.68 3.82 2faxA1 PRO 121 HD3 -0.02 0.14 0.23 -0.04 3.65 3.96 2faxA1 ASP 122 H -0.02 0.10 -0.16 -0.55 8.40 7.77 2faxA1 ASP 122 HA -0.02 0.06 0.30 -0.75 4.63 4.22 2faxA1 ASP 122 HB2 -0.02 0.02 -0.14 -0.04 2.71 2.53 2faxA1 ASP 122 HB3 -0.02 0.12 0.15 -0.04 2.70 2.91 2faxA1 GLU 123 H -0.01 0.23 0.29 -0.55 8.60 8.56 2faxA1 GLU 123 HA -0.01 0.07 0.42 -0.75 4.29 4.02 2faxA1 GLU 123 HB2 -0.01 0.05 0.14 -0.04 2.09 2.23 2faxA1 GLU 123 HB3 -0.00 0.02 0.10 -0.04 1.99 2.07 2faxA1 GLU 123 HG2 -0.01 -0.04 0.13 -0.04 2.34 2.38 2faxA1 GLU 123 HG3 -0.00 0.04 0.07 -0.04 2.34 2.41 2faxA1 ALA 124 H -0.01 0.63 -0.38 -0.55 8.40 8.10 2faxA1 ALA 124 HA -0.00 0.13 0.57 -0.75 4.34 4.28 2faxA1 ALA 124 HB3 -0.00 0.02 0.06 -0.04 1.41 1.45 2faxA1 GLU 125 H -0.01 0.55 -0.64 -0.55 8.60 7.95 2faxA1 GLU 125 HA -0.02 -0.00 0.27 -0.75 4.29 3.79 2faxA1 GLU 125 HB2 -0.01 0.10 0.08 -0.04 2.09 2.22 2faxA1 GLU 125 HB3 -0.01 0.02 -0.02 -0.04 1.99 1.93 2faxA1 GLU 125 HG2 -0.02 -0.08 -0.02 -0.04 2.34 2.18 2faxA1 GLU 125 HG3 -0.02 0.09 -0.00 -0.04 2.34 2.37 2faxA1 GLN 126 H -0.00 0.24 -0.15 -0.55 8.47 8.01 2faxA1 GLN 126 HA -0.00 0.08 0.33 -0.75 4.36 4.01 2faxA1 GLN 126 HB2 0.00 0.03 0.08 -0.04 2.15 2.22 2faxA1 GLN 126 HB3 0.00 0.04 0.02 -0.04 2.02 2.05 2faxA1 GLN 126 HG2 0.00 0.05 -0.02 -0.04 2.40 2.39 2faxA1 GLN 126 HG3 0.01 -0.01 -0.07 -0.04 2.39 2.27 2faxA1 GLN 126 HE21 -0.00 0.05 -0.03 -0.04 6.97 6.95 2faxA1 GLN 126 HE22 0.00 0.01 -0.03 -0.04 7.69 7.64 2faxA1 ASP 127 H 0.00 0.12 -0.37 -0.55 8.40 7.61 2faxA1 ASP 127 HA 0.02 0.06 0.32 -0.75 4.63 4.28 2faxA1 ASP 127 HB2 0.00 0.13 0.05 -0.04 2.71 2.84 2faxA1 ASP 127 HB3 0.01 0.01 -0.03 -0.04 2.70 2.65 2faxA1 CYS 128 H -0.00 0.41 -0.30 -0.55 8.50 8.06 2faxA1 CYS 128 HA -0.01 0.02 0.42 -0.75 4.58 4.26 2faxA1 CYS 128 HB2 -0.02 0.18 0.12 -0.04 2.97 3.21 2faxA1 CYS 128 HB3 -0.05 -0.01 -0.04 -0.04 2.97 2.83 2faxA1 ILE 129 H 0.00 0.43 -0.09 -0.55 8.25 8.04 2faxA1 ILE 129 HA -0.01 0.21 0.38 -0.75 4.18 4.01 2faxA1 ILE 129 HB 0.00 0.08 0.16 -0.04 1.89 2.09 2faxA1 ILE 129 HG12 -0.01 0.07 0.06 -0.04 1.49 1.56 2faxA1 ILE 129 HG13 -0.01 0.04 0.03 -0.04 1.21 1.23 2faxA1 ILE 129 HG23 -0.00 -0.01 -0.12 -0.04 0.93 0.75 2faxA1 ILE 129 HD13 -0.01 -0.02 -0.07 -0.04 0.88 0.73 2faxA1 GLU 130 H 0.03 0.64 -0.16 -0.55 8.60 8.57 2faxA1 GLU 130 HA 0.02 0.03 0.34 -0.75 4.29 3.92 2faxA1 GLU 130 HB2 0.05 0.06 0.08 -0.04 2.09 2.24 2faxA1 GLU 130 HB3 0.04 -0.02 -0.01 -0.04 1.99 1.96 2faxA1 GLU 130 HG2 0.02 0.17 -0.00 -0.04 2.34 2.48 2faxA1 GLU 130 HG3 0.02 -0.05 -0.06 -0.04 2.34 2.21 2faxA1 PHE 131 H 0.17 0.43 -0.30 -0.55 8.34 8.08 2faxA1 PHE 131 HA -0.02 0.03 0.46 -0.75 4.62 4.34 2faxA1 PHE 131 HB2 -0.02 0.05 0.13 -0.04 3.15 3.26 2faxA1 PHE 131 HB3 -0.07 0.12 0.15 -0.04 3.06 3.22 2faxA1 PHE 131 HD2 -0.08 -0.00 -0.06 -0.04 7.28 7.10 2faxA1 PHE 131 HE2 0.04 0.09 -0.16 -0.04 7.38 7.30 2faxA1 PHE 131 HZ 0.07 -0.06 -0.09 -0.04 7.32 7.20 2faxA1 GLY 132 H 0.06 0.43 -0.15 -0.55 8.43 8.22 2faxA1 GLY 132 HA2 -0.15 -0.02 0.35 -0.51 4.01 3.68 2faxA1 GLY 132 HA3 -0.05 0.19 0.38 -0.51 4.01 4.03 2faxA1 LYS 133 H -0.02 0.39 -0.22 -0.55 8.42 8.01 2faxA1 LYS 133 HA -0.04 0.10 0.27 -0.75 4.32 3.90 2faxA1 LYS 133 HB2 -0.01 0.04 0.10 -0.04 1.87 1.96 2faxA1 LYS 133 HB3 -0.02 -0.01 -0.01 -0.04 1.79 1.71 2faxA1 LYS 133 HG2 -0.02 0.22 -0.02 -0.04 1.46 1.60 2faxA1 LYS 133 HG3 -0.01 0.07 -0.03 -0.04 1.46 1.45 2faxA1 LYS 133 HD2 -0.00 -0.07 -0.07 -0.04 1.69 1.50 2faxA1 LYS 133 HD3 -0.01 0.02 -0.05 -0.04 1.68 1.60 2faxA1 LYS 133 HE2 -0.01 0.09 -0.04 -0.04 2.99 2.99 2faxA1 LYS 133 HE3 -0.01 -0.09 -0.09 -0.04 2.99 2.76 2faxA1 LYS 134 H -0.07 0.47 -0.26 -0.55 8.42 8.01 2faxA1 LYS 134 HA -0.05 0.02 0.39 -0.75 4.32 3.93 2faxA1 LYS 134 HB2 -0.14 0.13 0.19 -0.04 1.87 2.00 2faxA1 LYS 134 HB3 -0.09 -0.03 -0.02 -0.04 1.79 1.61 2faxA1 LYS 134 HG2 -0.01 -0.03 0.03 -0.04 1.46 1.40 2faxA1 LYS 134 HG3 0.00 0.13 0.05 -0.04 1.46 1.61 2faxA1 LYS 134 HD2 0.10 -0.02 0.01 -0.04 1.69 1.73 2faxA1 LYS 134 HD3 0.03 -0.02 0.01 -0.04 1.68 1.67 2faxA1 LYS 134 HE2 0.03 -0.00 -0.02 -0.04 2.99 2.96 2faxA1 LYS 134 HE3 0.05 -0.01 -0.07 -0.04 2.99 2.92 2faxA1 ILE 135 H -0.24 0.47 -0.16 -0.55 8.25 7.77 2faxA1 ILE 135 HA -0.15 0.01 0.33 -0.75 4.18 3.62 2faxA1 ILE 135 HB -0.19 0.12 0.09 -0.04 1.89 1.87 2faxA1 ILE 135 HG12 -0.35 -0.06 -0.07 -0.04 1.49 0.97 2faxA1 ILE 135 HG13 -0.64 0.15 0.02 -0.04 1.21 0.71 2faxA1 ILE 135 HG23 -0.09 -0.01 -0.16 -0.04 0.93 0.63 2faxA1 ILE 135 HD13 -0.53 -0.04 -0.14 -0.04 0.88 0.13 2faxA1 ALA 136 H -0.09 0.51 -0.22 -0.55 8.40 8.06 2faxA1 ALA 136 HA -0.04 0.01 0.37 -0.75 4.34 3.92 2faxA1 ALA 136 HB3 -0.04 0.00 0.06 -0.04 1.41 1.40 2faxA1 ALA 137 H -0.05 0.35 -0.46 -0.55 8.40 7.69 2faxA1 ALA 137 HA -0.02 0.06 0.55 -0.75 4.34 4.18 2faxA1 ALA 137 HB3 -0.03 0.00 0.10 -0.04 1.41 1.44 2faxA1 ILE 138 H -0.04 0.38 -0.49 -0.55 8.25 7.54 2faxA1 ILE 138 HA -0.02 0.04 0.26 -0.75 4.18 3.70 2faxA1 ILE 138 HB -0.04 0.17 0.09 -0.04 1.89 2.07 2faxA1 ILE 138 HG12 -0.04 -0.06 -0.02 -0.04 1.49 1.34 2faxA1 ILE 138 HG13 -0.06 0.21 0.05 -0.04 1.21 1.37 2faxA1 ILE 138 HG23 -0.02 -0.03 0.03 -0.04 0.93 0.87 2faxA1 ILE 138 HD13 -0.05 -0.03 -0.02 -0.04 0.88 0.74