============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. PHE 15 1.000 -4.170 40.513 82.414 -99.200 -91.000 PHE 20 1.000 -6.995 36.352 85.533 -99.200 -91.000 PHE 21 1.000 -6.445 40.054 88.746 -99.200 -91.000 TRP 25 1.040 -10.031 33.556 85.927 -99.200 -91.000 TRP6 25 1.020 -9.816 33.073 83.620 -99.200 -91.000 TYR 26 0.840 -13.853 26.193 89.011 -99.200 -91.000 HIS 29 0.900 -0.631 23.593 91.387 -99.200 -91.000 PHE 42 1.000 -5.949 36.081 94.012 -99.200 -91.000 PHE 50 1.000 -15.301 37.909 96.498 -99.200 -91.000 TYR 58 0.840 1.149 25.153 95.817 -99.200 -91.000 PHE 61 1.000 -2.045 27.234 98.844 -99.200 -91.000 PHE 67 1.000 -4.756 30.345 101.578 -99.200 -91.000 TYR 80 0.840 -1.516 43.455 86.756 -99.200 -91.000 PHE 82 1.000 -3.547 40.220 93.072 -99.200 -91.000 PHE 92 1.000 -0.271 32.556 99.404 -99.200 -91.000 PHE 96 1.000 -1.784 35.730 90.407 -99.200 -91.000 PHE 98 1.000 -2.432 37.904 84.872 -99.200 -91.000 TYR 103 0.840 -8.594 39.317 78.979 -99.200 -91.000 PHE 106 1.000 -5.593 28.593 76.993 -99.200 -91.000 PHE 115 1.000 3.274 29.112 100.398 -99.200 -91.000 TYR 124 0.840 6.995 29.534 82.933 -99.200 -91.000 PHE 127 1.000 -4.354 31.492 87.326 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1avgI1 ALA 1 HA 0.03 -0.05 0.24 -0.75 4.34 3.81 1avgI1 ALA 1 HB3 0.04 -0.02 0.04 -0.04 1.41 1.43 1avgI1 GLU 2 H 0.02 0.08 0.11 -0.55 8.60 8.27 1avgI1 GLU 2 HA 0.01 0.01 0.45 -0.75 4.29 4.01 1avgI1 GLU 2 HB2 0.01 -0.02 0.21 -0.04 2.09 2.26 1avgI1 GLU 2 HB3 0.01 0.02 0.07 -0.04 1.99 2.05 1avgI1 GLU 2 HG2 0.01 0.04 0.08 -0.04 2.34 2.43 1avgI1 GLU 2 HG3 0.01 -0.03 0.13 -0.04 2.34 2.41 1avgI1 GLY 3 H 0.02 0.20 0.27 -0.55 8.43 8.37 1avgI1 GLY 3 HA2 0.02 -0.04 0.33 -0.51 4.01 3.81 1avgI1 GLY 3 HA3 0.03 0.16 0.78 -0.51 4.01 4.47 1avgI1 ASP 4 H 0.04 0.75 0.16 -0.55 8.40 8.80 1avgI1 ASP 4 HA 0.14 0.02 0.45 -0.75 4.63 4.49 1avgI1 ASP 4 HB2 -0.07 0.22 0.00 -0.04 2.71 2.83 1avgI1 ASP 4 HB3 -0.23 -0.17 -0.09 -0.04 2.70 2.17 1avgI1 ASP 5 H 0.03 0.20 -0.01 -0.55 8.40 8.07 1avgI1 ASP 5 HA -0.04 0.11 0.73 -0.75 4.63 4.68 1avgI1 ASP 5 HB2 0.01 0.17 -0.26 -0.04 2.71 2.59 1avgI1 ASP 5 HB3 0.02 -0.01 0.12 -0.04 2.70 2.78 1avgI1 CYS 6 H -0.11 0.21 -0.07 -0.55 8.50 7.99 1avgI1 CYS 6 HA -0.08 0.07 0.26 -0.75 4.58 4.07 1avgI1 CYS 6 HB2 -0.06 0.00 -0.15 -0.04 2.97 2.72 1avgI1 CYS 6 HB3 -0.07 0.08 -0.12 -0.04 2.97 2.82 1avgI1 SER 7 H -0.02 -0.00 -0.43 -0.55 8.46 7.46 1avgI1 SER 7 HA -0.00 0.10 0.32 -0.75 4.49 4.15 1avgI1 SER 7 HB2 -0.00 0.02 -0.03 -0.04 3.95 3.90 1avgI1 SER 7 HB3 -0.00 0.04 -0.00 -0.04 3.93 3.92 1avgI1 ILE 8 H 0.01 0.16 -0.23 -0.55 8.25 7.64 1avgI1 ILE 8 HA 0.01 0.18 0.68 -0.75 4.18 4.30 1avgI1 ILE 8 HB 0.02 0.00 0.18 -0.04 1.89 2.05 1avgI1 ILE 8 HG12 0.02 -0.01 0.05 -0.04 1.49 1.51 1avgI1 ILE 8 HG13 0.03 0.03 -0.07 -0.04 1.21 1.17 1avgI1 ILE 8 HG23 0.01 -0.03 -0.04 -0.04 0.93 0.83 1avgI1 ILE 8 HD13 0.02 -0.01 0.01 -0.04 0.88 0.87 1avgI1 GLU 9 H 0.02 0.31 -0.75 -0.55 8.60 7.64 1avgI1 GLU 9 HA 0.05 0.11 0.67 -0.75 4.29 4.37 1avgI1 GLU 9 HB2 0.02 0.28 0.07 -0.04 2.09 2.42 1avgI1 GLU 9 HB3 0.05 -0.07 0.02 -0.04 1.99 1.94 1avgI1 GLU 9 HG2 0.12 0.04 -0.17 -0.04 2.34 2.29 1avgI1 GLU 9 HG3 0.14 -0.10 -0.07 -0.04 2.34 2.27 1avgI1 LYS 10 H 0.04 0.19 0.07 -0.55 8.42 8.16 1avgI1 LYS 10 HA 0.03 0.13 0.84 -0.75 4.32 4.56 1avgI1 LYS 10 HB2 0.02 0.02 -0.17 -0.04 1.87 1.70 1avgI1 LYS 10 HB3 0.02 -0.03 0.10 -0.04 1.79 1.84 1avgI1 LYS 10 HG2 0.03 0.19 -0.04 -0.04 1.46 1.59 1avgI1 LYS 10 HG3 0.03 -0.02 0.07 -0.04 1.46 1.50 1avgI1 LYS 10 HD2 0.02 -0.01 -0.02 -0.04 1.69 1.63 1avgI1 LYS 10 HD3 0.02 -0.02 -0.02 -0.04 1.68 1.62 1avgI1 LYS 10 HE2 0.02 0.02 -0.01 -0.04 2.99 2.98 1avgI1 LYS 10 HE3 0.02 -0.01 0.00 -0.04 2.99 2.96 1avgI1 ALA 11 H 0.04 0.12 0.13 -0.55 8.40 8.15 1avgI1 ALA 11 HA 0.02 0.26 0.53 -0.75 4.34 4.40 1avgI1 ALA 11 HB3 0.09 0.00 0.20 -0.04 1.41 1.65 1avgI1 MET 12 H 0.02 0.31 0.22 -0.55 8.47 8.48 1avgI1 MET 12 HA 0.03 0.21 0.55 -0.75 4.52 4.56 1avgI1 MET 12 HB2 0.03 -0.05 0.14 -0.04 2.15 2.23 1avgI1 MET 12 HB3 0.00 0.31 -0.04 -0.04 2.03 2.26 1avgI1 MET 12 HG2 0.00 0.01 -0.10 -0.04 2.63 2.51 1avgI1 MET 12 HG3 0.14 -0.15 -0.38 -0.04 2.56 2.13 1avgI1 MET 12 HE3 0.10 -0.00 -0.23 -0.04 2.10 1.92 1avgI1 GLY 13 H 0.10 0.08 -0.33 -0.55 8.43 7.73 1avgI1 GLY 13 HA2 0.10 0.03 0.37 -0.51 4.01 4.00 1avgI1 GLY 13 HA3 0.07 0.13 0.36 -0.51 4.01 4.06 1avgI1 ASP 14 H 0.08 0.63 0.24 -0.55 8.40 8.80 1avgI1 ASP 14 HA 0.08 0.11 0.41 -0.75 4.63 4.48 1avgI1 ASP 14 HB2 0.07 -0.03 0.19 -0.04 2.71 2.89 1avgI1 ASP 14 HB3 0.05 0.00 0.14 -0.04 2.70 2.85 1avgI1 PHE 15 H 0.23 0.10 -1.08 -0.55 8.34 7.05 1avgI1 PHE 15 HA 0.10 0.02 0.33 -0.75 4.62 4.31 1avgI1 PHE 15 HB2 -0.03 -0.06 -0.11 -0.04 3.15 2.91 1avgI1 PHE 15 HB3 -0.02 0.05 -0.01 -0.04 3.06 3.05 1avgI1 PHE 15 HD2 -0.23 0.02 -0.14 -0.04 7.28 6.89 1avgI1 PHE 15 HE2 -0.79 0.02 -0.14 -0.04 7.38 6.42 1avgI1 PHE 15 HZ -1.93 0.04 -0.15 -0.04 7.32 5.23 1avgI1 LYS 16 H -0.29 0.16 0.11 -0.55 8.42 7.85 1avgI1 LYS 16 HA -0.25 0.24 0.78 -0.75 4.32 4.33 1avgI1 LYS 16 HB2 -0.60 -0.05 0.21 -0.04 1.87 1.39 1avgI1 LYS 16 HB3 -0.30 -0.04 0.07 -0.04 1.79 1.48 1avgI1 LYS 16 HG2 -0.07 0.19 -0.02 -0.04 1.46 1.52 1avgI1 LYS 16 HG3 -0.12 -0.01 0.02 -0.04 1.46 1.30 1avgI1 LYS 16 HD2 -0.08 -0.05 -0.01 -0.04 1.69 1.50 1avgI1 LYS 16 HD3 -0.07 0.11 -0.14 -0.04 1.68 1.53 1avgI1 LYS 16 HE2 -0.02 -0.03 -0.02 -0.04 2.99 2.87 1avgI1 LYS 16 HE3 -0.01 -0.01 -0.05 -0.04 2.99 2.88 1avgI1 PRO 17 HA -0.68 0.02 0.27 -0.51 4.44 3.54 1avgI1 PRO 17 HB2 0.27 0.05 -0.05 -0.04 2.28 2.50 1avgI1 PRO 17 HB3 0.15 0.06 0.04 -0.04 2.02 2.23 1avgI1 PRO 17 HG2 0.01 -0.05 0.04 -0.04 2.03 1.99 1avgI1 PRO 17 HG3 0.17 0.11 0.04 -0.04 2.03 2.31 1avgI1 PRO 17 HD2 -0.13 0.13 0.28 -0.04 3.68 3.91 1avgI1 PRO 17 HD3 -0.07 0.29 0.05 -0.04 3.65 3.89 1avgI1 GLU 18 H -0.14 0.12 -0.31 -0.55 8.60 7.72 1avgI1 GLU 18 HA 0.10 0.20 0.50 -0.75 4.29 4.33 1avgI1 GLU 18 HB2 0.00 -0.05 0.02 -0.04 2.09 2.02 1avgI1 GLU 18 HB3 -0.06 0.02 -0.07 -0.04 1.99 1.84 1avgI1 GLU 18 HG2 0.02 -0.03 0.02 -0.04 2.34 2.31 1avgI1 GLU 18 HG3 0.02 0.04 0.05 -0.04 2.34 2.41 1avgI1 GLU 19 H -0.42 0.45 -0.17 -0.55 8.60 7.91 1avgI1 GLU 19 HA -0.20 0.12 0.57 -0.75 4.29 4.03 1avgI1 GLU 19 HB2 -1.18 0.09 0.12 -0.04 2.09 1.08 1avgI1 GLU 19 HB3 -0.71 -0.03 -0.01 -0.04 1.99 1.20 1avgI1 GLU 19 HG2 -0.23 0.04 0.00 -0.04 2.34 2.12 1avgI1 GLU 19 HG3 -0.34 -0.06 -0.02 -0.04 2.34 1.88 1avgI1 PHE 20 H -0.26 0.09 -0.28 -0.55 8.34 7.33 1avgI1 PHE 20 HA 0.28 0.17 0.59 -0.75 4.62 4.90 1avgI1 PHE 20 HB2 -0.11 -0.09 -0.09 -0.04 3.15 2.82 1avgI1 PHE 20 HB3 -0.60 0.03 0.02 -0.04 3.06 2.47 1avgI1 PHE 20 HD2 -1.06 -0.01 -0.31 -0.04 7.28 5.86 1avgI1 PHE 20 HE2 -1.25 -0.02 -0.21 -0.04 7.38 5.86 1avgI1 PHE 20 HZ -2.00 -0.02 -0.19 -0.04 7.32 5.07 1avgI1 PHE 21 H 0.09 0.61 0.06 -0.55 8.34 8.55 1avgI1 PHE 21 HA 0.16 0.06 0.48 -0.75 4.62 4.57 1avgI1 PHE 21 HB2 0.17 -0.01 0.14 -0.04 3.15 3.40 1avgI1 PHE 21 HB3 0.21 0.09 0.11 -0.04 3.06 3.43 1avgI1 PHE 21 HD2 0.17 0.06 -0.05 -0.04 7.28 7.42 1avgI1 PHE 21 HE2 -0.00 -0.03 -0.11 -0.04 7.38 7.20 1avgI1 PHE 21 HZ 0.67 -0.02 -0.11 -0.04 7.32 7.82 1avgI1 ASN 22 H 0.03 0.80 -0.21 -0.55 8.53 8.59 1avgI1 ASN 22 HA 0.08 -0.06 0.35 -0.75 4.76 4.38 1avgI1 ASN 22 HB2 0.03 0.16 -0.24 -0.04 2.88 2.79 1avgI1 ASN 22 HB3 -0.04 0.11 -0.24 -0.04 2.79 2.58 1avgI1 ASN 22 HD21 -0.04 -0.08 -0.04 -0.04 7.03 6.83 1avgI1 ASN 22 HD22 -0.06 0.06 -0.05 -0.04 7.74 7.66 1avgI1 GLY 23 H 0.01 0.14 0.06 -0.55 8.43 8.09 1avgI1 GLY 23 HA2 -0.07 -0.02 0.35 -0.51 4.01 3.75 1avgI1 GLY 23 HA3 -0.22 0.19 0.61 -0.51 4.01 4.08 1avgI1 THR 24 H -0.29 0.22 0.26 -0.55 8.28 7.92 1avgI1 THR 24 HA -0.13 0.30 1.14 -0.75 4.39 4.94 1avgI1 THR 24 HB -0.12 -0.02 0.13 -0.04 4.32 4.27 1avgI1 THR 24 HG23 -0.40 -0.00 -0.07 -0.04 1.22 0.72 1avgI1 TRP 25 H 0.04 0.62 0.38 -0.55 7.97 8.47 1avgI1 TRP 25 HA 0.01 0.33 0.91 -0.75 4.62 5.11 1avgI1 TRP 25 HB2 -0.03 -0.08 0.01 -0.04 3.23 3.08 1avgI1 TRP 25 HB3 0.17 -0.05 -0.10 -0.04 3.23 3.21 1avgI1 TRP 25 HD1 -0.52 -0.06 -0.28 -0.04 7.22 6.33 1avgI1 TRP 25 HE1 -1.37 0.45 -0.00 -0.04 10.20 9.24 1avgI1 TRP 25 HE3 0.10 0.04 -0.84 -0.04 7.59 6.85 1avgI1 TRP 25 HZ2 -0.29 -0.01 -0.05 -0.04 7.44 7.05 1avgI1 TRP 25 HZ3 0.08 -0.03 -0.47 -0.04 7.13 6.67 1avgI1 TRP 25 HH2 -0.01 -0.08 -0.32 -0.04 7.19 6.73 1avgI1 TYR 26 H 0.48 0.77 0.29 -0.55 8.29 9.28 1avgI1 TYR 26 HA 0.15 0.18 1.00 -0.75 4.56 5.14 1avgI1 TYR 26 HB2 0.11 0.04 0.02 -0.04 3.06 3.18 1avgI1 TYR 26 HB3 0.09 -0.02 -0.00 -0.04 2.98 3.01 1avgI1 TYR 26 HD2 0.06 0.10 -0.19 -0.04 7.15 7.08 1avgI1 TYR 26 HE2 0.02 0.19 -0.06 -0.04 6.85 6.96 1avgI1 LEU 27 H 0.16 0.82 0.33 -0.55 8.37 9.14 1avgI1 LEU 27 HA -0.03 0.19 1.03 -0.75 4.35 4.79 1avgI1 LEU 27 HB2 -0.41 -0.01 -0.17 -0.04 1.64 1.01 1avgI1 LEU 27 HB3 -0.06 0.01 -0.02 -0.04 1.64 1.53 1avgI1 LEU 27 HG -0.16 -0.05 -0.19 -0.04 1.64 1.20 1avgI1 LEU 27 HD13 -0.58 0.03 -0.17 -0.04 0.93 0.17 1avgI1 LEU 27 HD23 -0.67 -0.01 -0.18 -0.04 0.89 -0.02 1avgI1 ALA 28 H -0.01 0.21 0.20 -0.55 8.40 8.26 1avgI1 ALA 28 HA 0.12 0.18 0.96 -0.75 4.34 4.84 1avgI1 ALA 28 HB3 0.05 0.04 0.05 -0.04 1.41 1.50 1avgI1 HIS 29 H 0.20 0.37 0.16 -0.55 8.41 8.59 1avgI1 HIS 29 HA -0.04 0.16 0.78 -0.75 4.63 4.78 1avgI1 HIS 29 HB2 0.04 0.03 0.06 -0.04 3.26 3.34 1avgI1 HIS 29 HB3 0.02 -0.03 0.14 -0.04 3.20 3.28 1avgI1 HIS 29 HD2 -0.02 0.20 -0.20 -0.04 6.97 6.91 1avgI1 HIS 29 HE1 -0.47 -0.02 -0.12 -0.04 7.75 7.10 1avgI1 GLY 30 H 0.05 0.25 -0.22 -0.55 8.43 7.96 1avgI1 GLY 30 HA2 0.01 0.11 0.38 -0.51 4.01 3.99 1avgI1 GLY 30 HA3 0.03 0.00 0.32 -0.51 4.01 3.86 1avgI1 PRO 31 HA -0.00 0.09 0.42 -0.51 4.44 4.44 1avgI1 PRO 31 HB2 -0.00 -0.05 0.13 -0.04 2.28 2.33 1avgI1 PRO 31 HB3 -0.01 0.05 0.09 -0.04 2.02 2.11 1avgI1 PRO 31 HG2 -0.01 0.05 0.10 -0.04 2.03 2.13 1avgI1 PRO 31 HG3 -0.01 0.06 0.08 -0.04 2.03 2.11 1avgI1 PRO 31 HD2 0.00 0.07 0.21 -0.04 3.68 3.92 1avgI1 PRO 31 HD3 -0.00 0.16 0.20 -0.04 3.65 3.96 1avgI1 GLY 32 H 0.01 0.03 -0.06 -0.55 8.43 7.86 1avgI1 GLY 32 HA2 0.01 0.09 0.35 -0.51 4.01 3.95 1avgI1 GLY 32 HA3 0.01 -0.04 0.25 -0.51 4.01 3.72 1avgI1 VAL 33 H 0.03 -0.02 -0.12 -0.55 8.24 7.58 1avgI1 VAL 33 HA 0.03 -0.05 0.34 -0.75 4.13 3.70 1avgI1 VAL 33 HB 0.05 -0.04 -0.11 -0.04 2.12 1.99 1avgI1 VAL 33 HG13 0.03 0.02 0.06 -0.04 0.97 1.04 1avgI1 VAL 33 HG23 0.07 -0.01 -0.15 -0.04 0.95 0.82 1avgI1 THR 34 H 0.03 -0.01 0.22 -0.55 8.28 7.98 1avgI1 THR 34 HA 0.06 0.17 0.70 -0.75 4.39 4.56 1avgI1 THR 34 HB 0.03 0.18 -0.09 -0.04 4.32 4.40 1avgI1 THR 34 HG23 0.03 -0.03 -0.05 -0.04 1.22 1.13 1avgI1 SER 35 H 0.04 0.10 0.13 -0.55 8.46 8.18 1avgI1 SER 35 HA 0.06 0.06 0.68 -0.75 4.49 4.54 1avgI1 SER 35 HB2 0.03 0.00 0.02 -0.04 3.95 3.96 1avgI1 SER 35 HB3 0.04 0.02 0.05 -0.04 3.93 4.00 1avgI1 PRO 36 HA 0.07 0.04 0.41 -0.51 4.44 4.45 1avgI1 PRO 36 HB2 0.14 0.18 -0.35 -0.04 2.28 2.21 1avgI1 PRO 36 HB3 0.08 -0.07 0.01 -0.04 2.02 1.99 1avgI1 PRO 36 HG2 0.13 -0.09 -0.14 -0.04 2.03 1.89 1avgI1 PRO 36 HG3 0.07 0.43 -0.07 -0.04 2.03 2.43 1avgI1 PRO 36 HD2 0.01 0.00 0.13 -0.04 3.68 3.78 1avgI1 PRO 36 HD3 0.02 0.11 -0.08 -0.04 3.65 3.66 1avgI1 ALA 37 H 0.09 0.14 0.22 -0.55 8.40 8.31 1avgI1 ALA 37 HA 0.15 0.29 0.90 -0.75 4.34 4.93 1avgI1 ALA 37 HB3 0.11 0.01 0.08 -0.04 1.41 1.57 1avgI1 VAL 38 H 0.18 0.48 0.19 -0.55 8.24 8.54 1avgI1 VAL 38 HA 0.14 0.23 0.74 -0.75 4.13 4.49 1avgI1 VAL 38 HB 0.30 -0.03 -0.19 -0.04 2.12 2.15 1avgI1 VAL 38 HG13 0.02 -0.04 -0.21 -0.04 0.97 0.70 1avgI1 VAL 38 HG23 0.23 0.10 -0.03 -0.04 0.95 1.20 1avgI1 CYS 39 H 0.12 0.32 0.17 -0.55 8.50 8.56 1avgI1 CYS 39 HA 0.11 0.21 1.11 -0.75 4.58 5.27 1avgI1 CYS 39 HB2 0.07 -0.06 -0.21 -0.04 2.97 2.74 1avgI1 CYS 39 HB3 0.08 0.11 0.04 -0.04 2.97 3.15 1avgI1 GLN 40 H 0.16 0.73 0.34 -0.55 8.47 9.16 1avgI1 GLN 40 HA 0.17 0.16 1.01 -0.75 4.36 4.93 1avgI1 GLN 40 HB2 0.43 0.00 0.13 -0.04 2.15 2.67 1avgI1 GLN 40 HB3 0.15 -0.01 -0.10 -0.04 2.02 2.02 1avgI1 GLN 40 HG2 0.01 -0.06 -0.17 -0.04 2.40 2.14 1avgI1 GLN 40 HG3 0.17 -0.02 -0.42 -0.04 2.39 2.07 1avgI1 GLN 40 HE21 0.29 -0.02 -0.16 -0.04 6.97 7.04 1avgI1 GLN 40 HE22 -0.08 0.01 -0.18 -0.04 7.69 7.40 1avgI1 LYS 41 H -0.00 0.68 0.36 -0.55 8.42 8.91 1avgI1 LYS 41 HA -0.17 0.28 1.01 -0.75 4.32 4.68 1avgI1 LYS 41 HB2 0.00 -0.03 0.24 -0.04 1.87 2.04 1avgI1 LYS 41 HB3 -0.42 0.02 0.02 -0.04 1.79 1.37 1avgI1 LYS 41 HG2 -0.39 0.02 -0.10 -0.04 1.46 0.95 1avgI1 LYS 41 HG3 -0.03 -0.07 -0.27 -0.04 1.46 1.04 1avgI1 LYS 41 HD2 0.14 0.00 -0.04 -0.04 1.69 1.76 1avgI1 LYS 41 HD3 0.53 -0.02 -0.05 -0.04 1.68 2.11 1avgI1 LYS 41 HE2 0.22 -0.04 -0.08 -0.04 2.99 3.05 1avgI1 LYS 41 HE3 0.10 -0.00 -0.09 -0.04 2.99 2.96 1avgI1 PHE 42 H 0.15 0.89 0.36 -0.55 8.34 9.19 1avgI1 PHE 42 HA -0.02 0.21 0.99 -0.75 4.62 5.04 1avgI1 PHE 42 HB2 0.06 0.04 0.10 -0.04 3.15 3.32 1avgI1 PHE 42 HB3 -0.13 -0.02 -0.10 -0.04 3.06 2.77 1avgI1 PHE 42 HD2 -0.84 0.07 -0.25 -0.04 7.28 6.22 1avgI1 PHE 42 HE2 -0.29 -0.01 -0.19 -0.04 7.38 6.86 1avgI1 PHE 42 HZ 0.24 -0.02 -0.20 -0.04 7.32 7.30 1avgI1 THR 43 H 0.17 0.40 0.19 -0.55 8.28 8.49 1avgI1 THR 43 HA 0.20 0.31 0.69 -0.75 4.39 4.84 1avgI1 THR 43 HB 0.22 -0.00 -0.09 -0.04 4.32 4.40 1avgI1 THR 43 HG23 0.09 -0.02 0.06 -0.04 1.22 1.31 1avgI1 THR 44 H 0.15 0.56 0.12 -0.55 8.28 8.55 1avgI1 THR 44 HA 0.09 0.01 0.65 -0.75 4.39 4.39 1avgI1 THR 44 HB -0.05 0.05 -0.01 -0.04 4.32 4.27 1avgI1 THR 44 HG23 0.13 0.03 -0.37 -0.04 1.22 0.97 1avgI1 SER 45 H -0.02 0.15 0.11 -0.55 8.46 8.15 1avgI1 SER 45 HA 0.01 0.07 0.46 -0.75 4.49 4.27 1avgI1 SER 45 HB2 -0.05 -0.02 0.17 -0.04 3.95 4.01 1avgI1 SER 45 HB3 -0.03 0.00 0.09 -0.04 3.93 3.95 1avgI1 GLY 46 H 0.04 0.37 0.17 -0.55 8.43 8.46 1avgI1 GLY 46 HA2 0.02 0.04 0.28 -0.51 4.01 3.84 1avgI1 GLY 46 HA3 0.03 0.04 0.51 -0.51 4.01 4.09 1avgI1 SER 47 H 0.05 0.16 -0.05 -0.55 8.46 8.08 1avgI1 SER 47 HA 0.04 0.17 0.62 -0.75 4.49 4.57 1avgI1 SER 47 HB2 0.04 0.02 0.23 -0.04 3.95 4.20 1avgI1 SER 47 HB3 0.03 0.02 0.07 -0.04 3.93 4.01 1avgI1 LYS 48 H 0.06 0.32 -0.40 -0.55 8.42 7.84 1avgI1 LYS 48 HA 0.09 0.04 0.35 -0.75 4.32 4.06 1avgI1 LYS 48 HB2 0.06 0.01 -0.03 -0.04 1.87 1.86 1avgI1 LYS 48 HB3 0.08 0.07 0.17 -0.04 1.79 2.07 1avgI1 LYS 48 HG2 0.17 -0.08 -0.11 -0.04 1.46 1.39 1avgI1 LYS 48 HG3 0.08 0.02 0.02 -0.04 1.46 1.54 1avgI1 LYS 48 HD2 0.07 -0.01 0.07 -0.04 1.69 1.78 1avgI1 LYS 48 HD3 0.02 0.01 0.03 -0.04 1.68 1.71 1avgI1 LYS 48 HE2 0.01 0.01 0.01 -0.04 2.99 2.97 1avgI1 LYS 48 HE3 0.03 0.01 -0.01 -0.04 2.99 2.98 1avgI1 GLY 49 H 0.12 0.31 0.43 -0.55 8.43 8.74 1avgI1 GLY 49 HA2 0.16 0.09 0.41 -0.51 4.01 4.15 1avgI1 GLY 49 HA3 0.20 0.03 0.40 -0.51 4.01 4.13 1avgI1 PHE 50 H 0.28 0.00 -0.04 -0.55 8.34 8.04 1avgI1 PHE 50 HA 0.13 0.41 0.50 -0.75 4.62 4.91 1avgI1 PHE 50 HB2 0.06 -0.05 0.08 -0.04 3.15 3.20 1avgI1 PHE 50 HB3 0.06 -0.07 0.20 -0.04 3.06 3.21 1avgI1 PHE 50 HD2 0.06 -0.01 -0.04 -0.04 7.28 7.25 1avgI1 PHE 50 HE2 0.04 -0.02 -0.07 -0.04 7.38 7.29 1avgI1 PHE 50 HZ 0.04 -0.00 -0.06 -0.04 7.32 7.26 1avgI1 THR 51 H 0.12 0.57 0.45 -0.55 8.28 8.87 1avgI1 THR 51 HA 0.02 0.24 0.71 -0.75 4.39 4.61 1avgI1 THR 51 HB 0.23 -0.14 -0.02 -0.04 4.32 4.36 1avgI1 THR 51 HG23 0.10 0.00 -0.30 -0.04 1.22 0.98 1avgI1 GLN 52 H -0.05 0.68 0.36 -0.55 8.47 8.92 1avgI1 GLN 52 HA -0.05 0.29 1.05 -0.75 4.36 4.90 1avgI1 GLN 52 HB2 -0.08 -0.08 0.18 -0.04 2.15 2.12 1avgI1 GLN 52 HB3 -0.05 -0.02 -0.02 -0.04 2.02 1.88 1avgI1 GLN 52 HG2 -0.26 0.02 -0.15 -0.04 2.40 1.97 1avgI1 GLN 52 HG3 -0.13 0.09 -0.11 -0.04 2.39 2.20 1avgI1 GLN 52 HE21 0.16 -0.04 -0.10 -0.04 6.97 6.96 1avgI1 GLN 52 HE22 0.23 0.03 -0.09 -0.04 7.69 7.82 1avgI1 ILE 53 H 0.18 0.70 0.30 -0.55 8.25 8.88 1avgI1 ILE 53 HA 0.14 0.26 0.93 -0.75 4.18 4.75 1avgI1 ILE 53 HB 0.31 -0.06 0.11 -0.04 1.89 2.21 1avgI1 ILE 53 HG12 0.04 -0.00 -0.28 -0.04 1.49 1.20 1avgI1 ILE 53 HG13 -0.43 -0.04 -0.14 -0.04 1.21 0.56 1avgI1 ILE 53 HG23 0.30 -0.01 -0.23 -0.04 0.93 0.94 1avgI1 ILE 53 HD13 -0.03 0.00 -0.18 -0.04 0.88 0.63 1avgI1 VAL 54 H -0.05 0.67 0.31 -0.55 8.24 8.62 1avgI1 VAL 54 HA 0.08 0.21 0.95 -0.75 4.13 4.62 1avgI1 VAL 54 HB -0.21 -0.04 0.21 -0.04 2.12 2.03 1avgI1 VAL 54 HG13 0.19 0.01 -0.18 -0.04 0.97 0.95 1avgI1 VAL 54 HG23 -0.14 -0.01 -0.12 -0.04 0.95 0.64 1avgI1 GLU 55 H 0.17 0.61 0.25 -0.55 8.60 9.08 1avgI1 GLU 55 HA 0.15 0.27 1.01 -0.75 4.29 4.97 1avgI1 GLU 55 HB2 0.20 -0.04 -0.07 -0.04 2.09 2.14 1avgI1 GLU 55 HB3 0.29 -0.01 0.05 -0.04 1.99 2.27 1avgI1 GLU 55 HG2 0.25 -0.08 -0.30 -0.04 2.34 2.18 1avgI1 GLU 55 HG3 0.22 0.12 -0.04 -0.04 2.34 2.61 1avgI1 ILE 56 H 0.19 0.83 0.42 -0.55 8.25 9.14 1avgI1 ILE 56 HA 0.15 0.35 1.02 -0.75 4.18 4.95 1avgI1 ILE 56 HB 0.13 -0.08 0.04 -0.04 1.89 1.94 1avgI1 ILE 56 HG12 0.14 0.05 -0.15 -0.04 1.49 1.49 1avgI1 ILE 56 HG13 0.17 -0.12 -0.71 -0.04 1.21 0.51 1avgI1 ILE 56 HG23 0.09 0.03 -0.34 -0.04 0.93 0.67 1avgI1 ILE 56 HD13 0.18 -0.00 -0.16 -0.04 0.88 0.85 1avgI1 GLY 57 H 0.09 0.46 -0.18 -0.55 8.43 8.26 1avgI1 GLY 57 HA2 0.04 0.13 0.07 -0.51 4.01 3.74 1avgI1 GLY 57 HA3 0.08 -0.01 0.35 -0.51 4.01 3.92 1avgI1 TYR 58 H 0.05 0.20 -0.39 -0.55 8.29 7.60 1avgI1 TYR 58 HA -0.52 0.14 0.66 -0.75 4.56 4.08 1avgI1 TYR 58 HB2 -0.57 0.07 -0.13 -0.04 3.06 2.39 1avgI1 TYR 58 HB3 -0.28 0.00 0.03 -0.04 2.98 2.70 1avgI1 TYR 58 HD2 -1.29 0.04 -0.08 -0.04 7.15 5.78 1avgI1 TYR 58 HE2 -0.33 0.03 -0.11 -0.04 6.85 6.40 1avgI1 ASN 59 H -0.23 0.31 0.14 -0.55 8.53 8.20 1avgI1 ASN 59 HA -0.15 0.10 0.26 -0.75 4.76 4.22 1avgI1 ASN 59 HB2 -0.17 0.01 0.07 -0.04 2.88 2.74 1avgI1 ASN 59 HB3 -0.12 0.03 0.11 -0.04 2.79 2.78 1avgI1 ASN 59 HD21 -0.09 0.01 0.06 -0.04 7.03 6.96 1avgI1 ASN 59 HD22 -0.09 0.03 0.09 -0.04 7.74 7.73 1avgI1 LYS 60 H -1.12 -0.00 -0.67 -0.55 8.42 6.07 1avgI1 LYS 60 HA -0.44 0.14 0.56 -0.75 4.32 3.82 1avgI1 LYS 60 HB2 -1.45 -0.01 -0.10 -0.04 1.87 0.27 1avgI1 LYS 60 HB3 -0.91 -0.01 0.02 -0.04 1.79 0.85 1avgI1 LYS 60 HG2 -0.90 -0.09 -0.12 -0.04 1.46 0.31 1avgI1 LYS 60 HG3 -1.02 0.01 -0.07 -0.04 1.46 0.33 1avgI1 LYS 60 HD2 -0.46 0.03 -0.05 -0.04 1.69 1.17 1avgI1 LYS 60 HD3 -0.35 0.01 -0.06 -0.04 1.68 1.23 1avgI1 LYS 60 HE2 -0.34 0.01 -0.05 -0.04 2.99 2.57 1avgI1 LYS 60 HE3 -0.98 -0.03 -0.03 -0.04 2.99 1.90 1avgI1 PHE 61 H -0.25 0.54 -0.10 -0.55 8.34 7.97 1avgI1 PHE 61 HA 0.10 0.10 0.77 -0.75 4.62 4.83 1avgI1 PHE 61 HB2 0.12 0.09 -0.08 -0.04 3.15 3.24 1avgI1 PHE 61 HB3 0.25 0.08 -0.13 -0.04 3.06 3.22 1avgI1 PHE 61 HD2 0.22 0.07 -0.20 -0.04 7.28 7.33 1avgI1 PHE 61 HE2 -0.00 -0.01 -0.19 -0.04 7.38 7.14 1avgI1 PHE 61 HZ -0.56 -0.01 -0.19 -0.04 7.32 6.52 1avgI1 GLU 62 H 0.27 0.07 0.09 -0.55 8.60 8.49 1avgI1 GLU 62 HA 0.08 0.14 0.59 -0.75 4.29 4.35 1avgI1 GLU 62 HB2 0.10 0.01 0.08 -0.04 2.09 2.24 1avgI1 GLU 62 HB3 0.06 -0.07 -0.08 -0.04 1.99 1.86 1avgI1 GLU 62 HG2 0.04 0.02 -0.01 -0.04 2.34 2.35 1avgI1 GLU 62 HG3 0.04 -0.06 0.04 -0.04 2.34 2.32 1avgI1 SER 63 H 0.06 0.13 0.15 -0.55 8.46 8.25 1avgI1 SER 63 HA 0.10 0.17 0.37 -0.75 4.49 4.38 1avgI1 SER 63 HB2 0.05 0.04 0.08 -0.04 3.95 4.07 1avgI1 SER 63 HB3 0.05 -0.03 0.16 -0.04 3.93 4.08 1avgI1 ASN 64 H 0.04 0.01 -0.21 -0.55 8.53 7.83 1avgI1 ASN 64 HA 0.03 0.32 0.99 -0.75 4.76 5.35 1avgI1 ASN 64 HB2 0.02 -0.07 0.11 -0.04 2.88 2.90 1avgI1 ASN 64 HB3 0.01 0.02 0.24 -0.04 2.79 3.01 1avgI1 ASN 64 HD21 0.02 0.02 -0.04 -0.04 7.03 6.99 1avgI1 ASN 64 HD22 0.02 -0.06 -0.03 -0.04 7.74 7.63 1avgI1 VAL 65 H 0.03 0.42 -0.23 -0.55 8.24 7.92 1avgI1 VAL 65 HA -0.10 0.15 1.04 -0.75 4.13 4.47 1avgI1 VAL 65 HB -0.04 0.14 0.06 -0.04 2.12 2.23 1avgI1 VAL 65 HG13 -0.55 -0.04 -0.07 -0.04 0.97 0.26 1avgI1 VAL 65 HG23 -0.02 -0.03 -0.18 -0.04 0.95 0.68 1avgI1 LYS 66 H -0.21 0.05 0.28 -0.55 8.42 7.98 1avgI1 LYS 66 HA -0.03 0.33 1.04 -0.75 4.32 4.91 1avgI1 LYS 66 HB2 -0.07 -0.12 0.14 -0.04 1.87 1.78 1avgI1 LYS 66 HB3 -0.01 0.07 0.06 -0.04 1.79 1.87 1avgI1 LYS 66 HG2 0.02 0.10 0.00 -0.04 1.46 1.54 1avgI1 LYS 66 HG3 -0.02 -0.07 -0.10 -0.04 1.46 1.23 1avgI1 LYS 66 HD2 0.03 0.15 0.00 -0.04 1.69 1.83 1avgI1 LYS 66 HD3 0.01 -0.12 0.00 -0.04 1.68 1.54 1avgI1 LYS 66 HE2 0.05 -0.01 0.05 -0.04 2.99 3.04 1avgI1 LYS 66 HE3 0.06 0.10 -0.01 -0.04 2.99 3.10 1avgI1 PHE 67 H 0.15 0.64 0.38 -0.55 8.34 8.95 1avgI1 PHE 67 HA -0.04 0.29 1.10 -0.75 4.62 5.21 1avgI1 PHE 67 HB2 -0.05 -0.00 0.04 -0.04 3.15 3.09 1avgI1 PHE 67 HB3 -0.12 -0.04 -0.14 -0.04 3.06 2.73 1avgI1 PHE 67 HD2 -0.06 0.03 -0.34 -0.04 7.28 6.87 1avgI1 PHE 67 HE2 -0.09 0.00 -0.19 -0.04 7.38 7.07 1avgI1 PHE 67 HZ -0.08 0.01 -0.13 -0.04 7.32 7.07 1avgI1 GLN 68 H 0.02 0.69 0.38 -0.55 8.47 9.01 1avgI1 GLN 68 HA -0.02 0.21 1.01 -0.75 4.36 4.80 1avgI1 GLN 68 HB2 -0.01 -0.01 0.19 -0.04 2.15 2.28 1avgI1 GLN 68 HB3 -0.00 0.01 0.06 -0.04 2.02 2.04 1avgI1 GLN 68 HG2 0.04 -0.01 -0.09 -0.04 2.40 2.30 1avgI1 GLN 68 HG3 0.04 -0.02 -0.01 -0.04 2.39 2.36 1avgI1 GLN 68 HE21 0.41 -0.00 -0.04 -0.04 6.97 7.30 1avgI1 GLN 68 HE22 0.17 -0.01 -0.03 -0.04 7.69 7.78 1avgI1 CYS 69 H -0.23 0.85 0.32 -0.55 8.50 8.89 1avgI1 CYS 69 HA -0.21 0.35 1.18 -0.75 4.58 5.14 1avgI1 CYS 69 HB2 -1.23 0.00 0.03 -0.04 2.97 1.73 1avgI1 CYS 69 HB3 -0.58 -0.03 -0.20 -0.04 2.97 2.12 1avgI1 ASN 70 H -0.05 0.56 0.36 -0.55 8.53 8.86 1avgI1 ASN 70 HA 0.08 0.22 1.03 -0.75 4.76 5.34 1avgI1 ASN 70 HB2 -0.02 -0.01 0.05 -0.04 2.88 2.86 1avgI1 ASN 70 HB3 -0.02 0.02 0.01 -0.04 2.79 2.77 1avgI1 ASN 70 HD21 0.04 -0.04 -0.01 -0.04 7.03 6.97 1avgI1 ASN 70 HD22 0.03 0.02 0.14 -0.04 7.74 7.89 1avgI1 GLN 71 H 0.07 0.46 0.32 -0.55 8.47 8.77 1avgI1 GLN 71 HA -0.52 0.14 0.77 -0.75 4.36 4.00 1avgI1 GLN 71 HB2 -0.22 0.04 0.26 -0.04 2.15 2.19 1avgI1 GLN 71 HB3 -0.13 -0.22 0.27 -0.04 2.02 1.90 1avgI1 GLN 71 HG2 -0.31 0.19 -0.01 -0.04 2.40 2.23 1avgI1 GLN 71 HG3 -0.85 0.13 0.18 -0.04 2.39 1.81 1avgI1 GLN 71 HE21 -0.01 -0.03 0.02 -0.04 6.97 6.91 1avgI1 GLN 71 HE22 -0.26 0.08 0.10 -0.04 7.69 7.57 1avgI1 VAL 72 H -0.34 0.58 0.39 -0.55 8.24 8.32 1avgI1 VAL 72 HA -0.11 0.20 0.90 -0.75 4.13 4.36 1avgI1 VAL 72 HB -0.09 -0.14 0.15 -0.04 2.12 2.00 1avgI1 VAL 72 HG13 -0.09 0.05 -0.09 -0.04 0.97 0.79 1avgI1 VAL 72 HG23 -0.15 0.02 -0.19 -0.04 0.95 0.59 1avgI1 ASP 73 H -0.09 0.12 0.15 -0.55 8.40 8.03 1avgI1 ASP 73 HA -0.12 0.25 0.75 -0.75 4.63 4.76 1avgI1 ASP 73 HB2 -0.06 -0.03 0.12 -0.04 2.71 2.69 1avgI1 ASP 73 HB3 -0.06 -0.02 0.08 -0.04 2.70 2.65 1avgI1 ASN 74 H -0.10 -0.02 -0.22 -0.55 8.53 7.64 1avgI1 ASN 74 HA -0.06 0.03 0.44 -0.75 4.76 4.42 1avgI1 ASN 74 HB2 -0.08 0.01 -0.06 -0.04 2.88 2.71 1avgI1 ASN 74 HB3 -0.05 0.01 0.01 -0.04 2.79 2.72 1avgI1 ASN 74 HD21 -0.04 0.03 -0.02 -0.04 7.03 6.96 1avgI1 ASN 74 HD22 -0.04 0.02 -0.02 -0.04 7.74 7.67 1avgI1 LYS 75 H -0.05 0.08 0.14 -0.55 8.42 8.03 1avgI1 LYS 75 HA -0.04 -0.03 0.31 -0.75 4.32 3.81 1avgI1 LYS 75 HB2 -0.05 0.18 -0.12 -0.04 1.87 1.83 1avgI1 LYS 75 HB3 -0.03 0.05 0.03 -0.04 1.79 1.80 1avgI1 LYS 75 HG2 -0.04 -0.11 -0.31 -0.04 1.46 0.96 1avgI1 LYS 75 HG3 -0.03 0.01 -0.16 -0.04 1.46 1.24 1avgI1 LYS 75 HD2 -0.02 0.05 -0.04 -0.04 1.69 1.64 1avgI1 LYS 75 HD3 -0.03 -0.03 0.04 -0.04 1.68 1.62 1avgI1 LYS 75 HE2 -0.02 0.00 -0.08 -0.04 2.99 2.86 1avgI1 LYS 75 HE3 -0.01 0.03 -0.03 -0.04 2.99 2.93 1avgI1 ASN 76 H -0.05 0.04 0.00 -0.55 8.53 7.98 1avgI1 ASN 76 HA -0.10 0.17 0.24 -0.75 4.76 4.32 1avgI1 ASN 76 HB2 -0.05 -0.01 0.07 -0.04 2.88 2.85 1avgI1 ASN 76 HB3 -0.06 0.10 0.12 -0.04 2.79 2.91 1avgI1 ASN 76 HD21 -0.02 -0.01 0.02 -0.04 7.03 6.97 1avgI1 ASN 76 HD22 -0.03 0.03 0.04 -0.04 7.74 7.74 1avgI1 GLY 77 H -0.03 -0.01 -0.35 -0.55 8.43 7.49 1avgI1 GLY 77 HA2 -0.01 0.02 0.46 -0.51 4.01 3.96 1avgI1 GLY 77 HA3 -0.01 0.01 0.30 -0.51 4.01 3.80 1avgI1 GLU 78 H -0.00 0.20 0.31 -0.55 8.60 8.57 1avgI1 GLU 78 HA 0.06 0.00 0.35 -0.75 4.29 3.95 1avgI1 GLU 78 HB2 0.09 -0.11 0.25 -0.04 2.09 2.28 1avgI1 GLU 78 HB3 0.05 -0.02 0.11 -0.04 1.99 2.10 1avgI1 GLU 78 HG2 0.03 -0.07 -0.54 -0.04 2.34 1.72 1avgI1 GLU 78 HG3 0.04 0.13 0.01 -0.04 2.34 2.48 1avgI1 GLN 79 H -0.05 0.29 -0.34 -0.55 8.47 7.83 1avgI1 GLN 79 HA 0.20 0.13 0.87 -0.75 4.36 4.80 1avgI1 GLN 79 HB2 0.02 0.17 -0.32 -0.04 2.15 1.98 1avgI1 GLN 79 HB3 -0.01 0.21 -0.05 -0.04 2.02 2.12 1avgI1 GLN 79 HG2 0.03 -0.09 -0.24 -0.04 2.40 2.07 1avgI1 GLN 79 HG3 0.06 0.04 -0.19 -0.04 2.39 2.26 1avgI1 GLN 79 HE21 -0.01 -0.09 -0.21 -0.04 6.97 6.62 1avgI1 GLN 79 HE22 0.00 -0.02 -0.29 -0.04 7.69 7.34 1avgI1 TYR 80 H 0.43 0.46 0.23 -0.55 8.29 8.86 1avgI1 TYR 80 HA -0.03 0.20 0.91 -0.75 4.56 4.88 1avgI1 TYR 80 HB2 0.56 -0.04 0.20 -0.04 3.06 3.73 1avgI1 TYR 80 HB3 0.27 0.01 0.03 -0.04 2.98 3.25 1avgI1 TYR 80 HD2 0.26 0.01 -0.06 -0.04 7.15 7.32 1avgI1 TYR 80 HE2 0.22 -0.02 -0.08 -0.04 6.85 6.93 1avgI1 SER 81 H -0.23 0.32 0.13 -0.55 8.46 8.13 1avgI1 SER 81 HA -0.09 0.23 1.09 -0.75 4.49 4.97 1avgI1 SER 81 HB2 -0.17 -0.01 -0.02 -0.04 3.95 3.71 1avgI1 SER 81 HB3 -0.10 -0.06 -0.09 -0.04 3.93 3.64 1avgI1 PHE 82 H 0.02 0.72 0.36 -0.55 8.34 8.89 1avgI1 PHE 82 HA -0.10 0.18 0.94 -0.75 4.62 4.89 1avgI1 PHE 82 HB2 -0.09 -0.01 -0.02 -0.04 3.15 2.99 1avgI1 PHE 82 HB3 -0.19 0.00 -0.21 -0.04 3.06 2.62 1avgI1 PHE 82 HD2 -0.17 0.06 -0.37 -0.04 7.28 6.77 1avgI1 PHE 82 HE2 0.12 0.01 -0.22 -0.04 7.38 7.24 1avgI1 PHE 82 HZ -0.80 -0.02 -0.13 -0.04 7.32 6.33 1avgI1 LYS 83 H -0.05 0.62 0.30 -0.55 8.42 8.74 1avgI1 LYS 83 HA -0.17 0.15 0.97 -0.75 4.32 4.52 1avgI1 LYS 83 HB2 -0.08 0.04 0.20 -0.04 1.87 1.99 1avgI1 LYS 83 HB3 -0.10 0.03 0.03 -0.04 1.79 1.71 1avgI1 LYS 83 HG2 -0.08 0.01 -0.04 -0.04 1.46 1.31 1avgI1 LYS 83 HG3 -0.08 -0.05 -0.07 -0.04 1.46 1.22 1avgI1 LYS 83 HD2 -0.05 -0.04 -0.03 -0.04 1.69 1.52 1avgI1 LYS 83 HD3 -0.05 0.02 -0.01 -0.04 1.68 1.59 1avgI1 LYS 83 HE2 -0.03 0.01 -0.03 -0.04 2.99 2.89 1avgI1 LYS 83 HE3 -0.06 0.03 -0.04 -0.04 2.99 2.88 1avgI1 CYS 84 H -0.53 0.64 0.35 -0.55 8.50 8.41 1avgI1 CYS 84 HA -0.26 0.33 1.03 -0.75 4.58 4.93 1avgI1 CYS 84 HB2 -1.74 -0.00 0.01 -0.04 2.97 1.19 1avgI1 CYS 84 HB3 -0.39 -0.03 -0.13 -0.04 2.97 2.38 1avgI1 LYS 85 H -0.05 0.60 0.32 -0.55 8.42 8.74 1avgI1 LYS 85 HA 0.04 0.02 0.87 -0.75 4.32 4.49 1avgI1 LYS 85 HB2 -0.02 0.06 0.13 -0.04 1.87 2.01 1avgI1 LYS 85 HB3 -0.01 0.03 0.05 -0.04 1.79 1.82 1avgI1 LYS 85 HG2 -0.02 0.03 -0.05 -0.04 1.46 1.37 1avgI1 LYS 85 HG3 -0.06 -0.05 -0.42 -0.04 1.46 0.89 1avgI1 LYS 85 HD2 -0.02 0.00 -0.02 -0.04 1.69 1.61 1avgI1 LYS 85 HD3 -0.02 0.00 -0.05 -0.04 1.68 1.57 1avgI1 LYS 85 HE2 -0.02 -0.01 -0.03 -0.04 2.99 2.88 1avgI1 LYS 85 HE3 -0.05 -0.01 -0.08 -0.04 2.99 2.82 1avgI1 SER 86 H 0.02 0.03 0.23 -0.55 8.46 8.19 1avgI1 SER 86 HA -0.24 0.50 1.40 -0.75 4.49 5.40 1avgI1 SER 86 HB2 -0.55 -0.10 0.15 -0.04 3.95 3.40 1avgI1 SER 86 HB3 -1.59 0.16 -0.13 -0.04 3.93 2.33 1avgI1 SER 87 H -0.27 0.39 0.36 -0.55 8.46 8.39 1avgI1 SER 87 HA -0.07 0.12 0.46 -0.75 4.49 4.25 1avgI1 SER 87 HB2 -0.10 0.00 0.11 -0.04 3.95 3.92 1avgI1 SER 87 HB3 -0.06 0.08 0.16 -0.04 3.93 4.07 1avgI1 ASP 88 H -0.12 -0.04 -0.25 -0.55 8.40 7.44 1avgI1 ASP 88 HA -0.02 0.23 0.73 -0.75 4.63 4.83 1avgI1 ASP 88 HB2 0.01 0.07 0.09 -0.04 2.71 2.85 1avgI1 ASP 88 HB3 -0.02 0.02 0.02 -0.04 2.70 2.68 1avgI1 ASN 89 H -0.04 0.44 -0.46 -0.55 8.53 7.93 1avgI1 ASN 89 HA 0.01 -0.04 0.36 -0.75 4.76 4.34 1avgI1 ASN 89 HB2 0.02 0.17 0.20 -0.04 2.88 3.23 1avgI1 ASN 89 HB3 0.02 -0.03 0.14 -0.04 2.79 2.88 1avgI1 ASN 89 HD21 -0.00 0.02 -0.12 -0.04 7.03 6.89 1avgI1 ASN 89 HD22 0.01 0.09 -0.25 -0.04 7.74 7.55 1avgI1 THR 90 H 0.09 -0.16 -0.03 -0.55 8.28 7.64 1avgI1 THR 90 HA 0.17 0.22 0.51 -0.75 4.39 4.54 1avgI1 THR 90 HB 0.51 -0.16 0.06 -0.04 4.32 4.68 1avgI1 THR 90 HG23 0.49 0.05 -0.17 -0.04 1.22 1.55 1avgI1 GLU 91 H 0.30 -0.13 0.04 -0.55 8.60 8.26 1avgI1 GLU 91 HA 0.03 0.52 0.65 -0.75 4.29 4.73 1avgI1 GLU 91 HB2 0.10 0.24 0.13 -0.04 2.09 2.52 1avgI1 GLU 91 HB3 0.02 -0.02 0.07 -0.04 1.99 2.02 1avgI1 GLU 91 HG2 0.02 -0.01 0.10 -0.04 2.34 2.41 1avgI1 GLU 91 HG3 0.06 -0.13 -0.46 -0.04 2.34 1.77 1avgI1 PHE 92 H -0.32 0.49 0.37 -0.55 8.34 8.32 1avgI1 PHE 92 HA -0.06 0.18 0.58 -0.75 4.62 4.56 1avgI1 PHE 92 HB2 -0.61 -0.02 -0.30 -0.04 3.15 2.18 1avgI1 PHE 92 HB3 -0.27 0.07 -0.19 -0.04 3.06 2.63 1avgI1 PHE 92 HD2 -0.09 0.07 -0.50 -0.04 7.28 6.71 1avgI1 PHE 92 HE2 -0.60 -0.01 -0.26 -0.04 7.38 6.47 1avgI1 PHE 92 HZ -0.36 0.02 -0.21 -0.04 7.32 6.72 1avgI1 GLU 93 H 0.06 0.52 0.26 -0.55 8.60 8.89 1avgI1 GLU 93 HA -0.14 0.28 1.19 -0.75 4.29 4.87 1avgI1 GLU 93 HB2 -0.03 -0.01 0.04 -0.04 2.09 2.04 1avgI1 GLU 93 HB3 0.00 -0.04 0.09 -0.04 1.99 1.99 1avgI1 GLU 93 HG2 -0.03 0.04 -0.13 -0.04 2.34 2.18 1avgI1 GLU 93 HG3 -0.06 0.01 -0.08 -0.04 2.34 2.17 1avgI1 ALA 94 H -0.02 0.74 0.34 -0.55 8.40 8.91 1avgI1 ALA 94 HA 0.08 0.36 1.00 -0.75 4.34 5.03 1avgI1 ALA 94 HB3 0.21 -0.01 -0.08 -0.04 1.41 1.49 1avgI1 ASP 95 H -0.01 0.55 0.30 -0.55 8.40 8.69 1avgI1 ASP 95 HA -0.08 0.27 1.01 -0.75 4.63 5.07 1avgI1 ASP 95 HB2 -0.01 -0.09 0.09 -0.04 2.71 2.66 1avgI1 ASP 95 HB3 -0.01 0.07 -0.08 -0.04 2.70 2.64 1avgI1 PHE 96 H 0.07 0.70 0.27 -0.55 8.34 8.83 1avgI1 PHE 96 HA -0.20 0.27 1.03 -0.75 4.62 4.97 1avgI1 PHE 96 HB2 -0.06 -0.02 0.11 -0.04 3.15 3.14 1avgI1 PHE 96 HB3 -1.12 -0.04 -0.13 -0.04 3.06 1.73 1avgI1 PHE 96 HD2 0.16 0.06 -0.18 -0.04 7.28 7.27 1avgI1 PHE 96 HE2 -0.23 -0.00 -0.21 -0.04 7.38 6.89 1avgI1 PHE 96 HZ 0.02 -0.00 -0.20 -0.04 7.32 7.09 1avgI1 THR 97 H -0.16 0.66 0.21 -0.55 8.28 8.45 1avgI1 THR 97 HA -0.00 0.23 0.90 -0.75 4.39 4.76 1avgI1 THR 97 HB -0.07 -0.13 0.23 -0.04 4.32 4.31 1avgI1 THR 97 HG23 0.00 0.04 -0.19 -0.04 1.22 1.03 1avgI1 PHE 98 H -0.03 0.20 0.04 -0.55 8.34 7.99 1avgI1 PHE 98 HA -0.35 0.10 0.73 -0.75 4.62 4.35 1avgI1 PHE 98 HB2 -0.86 -0.06 0.10 -0.04 3.15 2.29 1avgI1 PHE 98 HB3 -0.77 0.02 -0.10 -0.04 3.06 2.17 1avgI1 PHE 98 HD2 -0.81 0.03 -0.10 -0.04 7.28 6.37 1avgI1 PHE 98 HE2 -1.41 0.04 -0.13 -0.04 7.38 5.84 1avgI1 PHE 98 HZ -0.89 0.04 -0.15 -0.04 7.32 6.28 1avgI1 ILE 99 H -0.09 0.39 0.32 -0.55 8.25 8.32 1avgI1 ILE 99 HA -0.01 0.22 0.69 -0.75 4.18 4.33 1avgI1 ILE 99 HB 0.01 -0.04 0.08 -0.04 1.89 1.90 1avgI1 ILE 99 HG12 -0.01 -0.00 -0.00 -0.04 1.49 1.43 1avgI1 ILE 99 HG13 0.12 -0.03 -0.12 -0.04 1.21 1.14 1avgI1 ILE 99 HG23 0.01 0.01 -0.05 -0.04 0.93 0.86 1avgI1 ILE 99 HD13 0.06 -0.00 -0.15 -0.04 0.88 0.75 1avgI1 SER 100 H -0.04 0.43 0.27 -0.55 8.46 8.58 1avgI1 SER 100 HA -0.06 0.14 0.74 -0.75 4.49 4.56 1avgI1 SER 100 HB2 -0.01 0.11 -0.11 -0.04 3.95 3.90 1avgI1 SER 100 HB3 0.01 -0.08 0.07 -0.04 3.93 3.89 1avgI1 VAL 101 H -0.16 0.28 0.14 -0.55 8.24 7.96 1avgI1 VAL 101 HA -0.28 0.20 0.92 -0.75 4.13 4.22 1avgI1 VAL 101 HB -0.12 0.06 -0.08 -0.04 2.12 1.94 1avgI1 VAL 101 HG13 -0.06 -0.02 -0.21 -0.04 0.97 0.64 1avgI1 VAL 101 HG23 -0.16 -0.00 -0.36 -0.04 0.95 0.39 1avgI1 SER 102 H -0.30 0.83 0.27 -0.55 8.46 8.71 1avgI1 SER 102 HA -0.30 0.17 0.83 -0.75 4.49 4.43 1avgI1 SER 102 HB2 -0.10 -0.01 0.15 -0.04 3.95 3.95 1avgI1 SER 102 HB3 -0.23 0.09 0.10 -0.04 3.93 3.84 1avgI1 TYR 103 H -0.65 0.21 -0.06 -0.55 8.29 7.24 1avgI1 TYR 103 HA 0.45 0.09 0.20 -0.75 4.56 4.55 1avgI1 TYR 103 HB2 0.02 -0.00 -0.04 -0.04 3.06 3.00 1avgI1 TYR 103 HB3 0.08 0.26 -0.05 -0.04 2.98 3.23 1avgI1 TYR 103 HD2 0.09 0.04 -0.11 -0.04 7.15 7.13 1avgI1 TYR 103 HE2 -0.16 0.01 -0.06 -0.04 6.85 6.60 1avgI1 ASP 104 H 0.07 -0.08 -0.77 -0.55 8.40 7.07 1avgI1 ASP 104 HA -0.09 0.31 0.96 -0.75 4.63 5.05 1avgI1 ASP 104 HB2 -0.02 0.02 0.14 -0.04 2.71 2.81 1avgI1 ASP 104 HB3 0.01 0.02 -0.09 -0.04 2.70 2.60 1avgI1 ASN 105 H 0.13 0.61 0.07 -0.55 8.53 8.79 1avgI1 ASN 105 HA 0.11 0.17 1.00 -0.75 4.76 5.28 1avgI1 ASN 105 HB2 0.06 0.00 -0.08 -0.04 2.88 2.82 1avgI1 ASN 105 HB3 0.01 -0.09 0.26 -0.04 2.79 2.93 1avgI1 ASN 105 HD21 0.39 0.01 -0.01 -0.04 7.03 7.38 1avgI1 ASN 105 HD22 0.17 -0.03 0.03 -0.04 7.74 7.87 1avgI1 PHE 106 H -0.05 0.17 0.34 -0.55 8.34 8.25 1avgI1 PHE 106 HA 0.41 0.36 0.89 -0.75 4.62 5.52 1avgI1 PHE 106 HB2 0.12 0.07 0.07 -0.04 3.15 3.38 1avgI1 PHE 106 HB3 0.13 -0.02 -0.16 -0.04 3.06 2.96 1avgI1 PHE 106 HD2 0.05 -0.01 -0.20 -0.04 7.28 7.08 1avgI1 PHE 106 HE2 0.01 0.00 -0.09 -0.04 7.38 7.26 1avgI1 PHE 106 HZ 0.00 0.01 -0.07 -0.04 7.32 7.22 1avgI1 ALA 107 H 0.32 0.49 0.27 -0.55 8.40 8.94 1avgI1 ALA 107 HA -0.12 0.14 1.00 -0.75 4.34 4.61 1avgI1 ALA 107 HB3 -0.19 0.00 -0.07 -0.04 1.41 1.10 1avgI1 LEU 108 H 0.04 0.68 0.41 -0.55 8.37 8.95 1avgI1 LEU 108 HA 0.09 0.26 0.87 -0.75 4.35 4.82 1avgI1 LEU 108 HB2 0.18 -0.02 0.13 -0.04 1.64 1.89 1avgI1 LEU 108 HB3 0.05 -0.15 0.22 -0.04 1.64 1.72 1avgI1 LEU 108 HG 0.05 0.00 -0.01 -0.04 1.64 1.64 1avgI1 LEU 108 HD13 0.01 -0.01 -0.07 -0.04 0.93 0.81 1avgI1 LEU 108 HD23 0.05 0.01 -0.04 -0.04 0.89 0.87 1avgI1 VAL 109 H 0.01 0.77 0.42 -0.55 8.24 8.88 1avgI1 VAL 109 HA -0.19 0.06 0.93 -0.75 4.13 4.17 1avgI1 VAL 109 HB 0.07 0.01 -0.09 -0.04 2.12 2.08 1avgI1 VAL 109 HG13 -0.64 -0.00 -0.34 -0.04 0.97 -0.05 1avgI1 VAL 109 HG23 -0.59 -0.03 -0.40 -0.04 0.95 -0.11 1avgI1 CYS 110 H -0.15 0.67 0.33 -0.55 8.50 8.80 1avgI1 CYS 110 HA -0.24 0.18 0.93 -0.75 4.58 4.70 1avgI1 CYS 110 HB2 -0.07 0.02 0.07 -0.04 2.97 2.95 1avgI1 CYS 110 HB3 -0.12 -0.01 0.17 -0.04 2.97 2.96 1avgI1 ARG 111 H -0.14 0.65 0.31 -0.55 8.46 8.73 1avgI1 ARG 111 HA 0.09 0.41 1.12 -0.75 4.34 5.20 1avgI1 ARG 111 HB2 0.11 -0.04 -0.12 -0.04 1.90 1.81 1avgI1 ARG 111 HB3 -0.03 0.06 0.10 -0.04 1.80 1.89 1avgI1 ARG 111 HG2 0.06 -0.04 -0.31 -0.04 1.67 1.35 1avgI1 ARG 111 HG3 0.23 0.05 -0.13 -0.04 1.67 1.78 1avgI1 ARG 111 HD2 0.86 -0.01 -0.19 -0.04 3.22 3.84 1avgI1 ARG 111 HD3 0.14 -0.01 -0.15 -0.04 3.22 3.16 1avgI1 SER 112 H 0.04 0.50 0.28 -0.55 8.46 8.74 1avgI1 SER 112 HA -0.01 0.50 1.09 -0.75 4.49 5.31 1avgI1 SER 112 HB2 -0.00 -0.06 0.14 -0.04 3.95 3.99 1avgI1 SER 112 HB3 -0.00 -0.01 -0.02 -0.04 3.93 3.86 1avgI1 ILE 113 H 0.02 0.60 0.27 -0.55 8.25 8.59 1avgI1 ILE 113 HA 0.03 0.33 1.06 -0.75 4.18 4.85 1avgI1 ILE 113 HB -0.05 -0.02 -0.08 -0.04 1.89 1.69 1avgI1 ILE 113 HG12 -0.10 -0.02 -0.13 -0.04 1.49 1.21 1avgI1 ILE 113 HG13 -0.00 -0.07 -0.23 -0.04 1.21 0.87 1avgI1 ILE 113 HG23 -0.38 -0.02 -0.11 -0.04 0.93 0.38 1avgI1 ILE 113 HD13 0.09 0.04 -0.05 -0.04 0.88 0.92 1avgI1 THR 114 H 0.00 0.64 0.16 -0.55 8.28 8.53 1avgI1 THR 114 HA 0.08 0.13 0.86 -0.75 4.39 4.71 1avgI1 THR 114 HB 0.03 -0.08 0.18 -0.04 4.32 4.41 1avgI1 THR 114 HG23 0.05 -0.02 -0.03 -0.04 1.22 1.18 1avgI1 PHE 115 H 0.32 0.28 -0.06 -0.55 8.34 8.33 1avgI1 PHE 115 HA 0.25 0.10 0.67 -0.75 4.62 4.88 1avgI1 PHE 115 HB2 0.05 0.09 0.02 -0.04 3.15 3.27 1avgI1 PHE 115 HB3 0.10 -0.03 0.06 -0.04 3.06 3.15 1avgI1 PHE 115 HD2 0.09 0.10 -0.08 -0.04 7.28 7.35 1avgI1 PHE 115 HE2 0.06 0.00 -0.15 -0.04 7.38 7.24 1avgI1 PHE 115 HZ -0.35 -0.02 -0.17 -0.04 7.32 6.73 1avgI1 THR 116 H 0.25 0.42 0.22 -0.55 8.28 8.62 1avgI1 THR 116 HA 0.10 0.03 0.32 -0.75 4.39 4.08 1avgI1 THR 116 HB 0.09 -0.01 0.05 -0.04 4.32 4.41 1avgI1 THR 116 HG23 0.09 0.00 0.02 -0.04 1.22 1.29 1avgI1 SER 117 H 0.20 -0.06 -0.49 -0.55 8.46 7.56 1avgI1 SER 117 HA 0.07 0.08 0.39 -0.75 4.49 4.28 1avgI1 SER 117 HB2 0.05 -0.20 0.14 -0.04 3.95 3.90 1avgI1 SER 117 HB3 0.03 0.03 0.05 -0.04 3.93 3.99 1avgI1 GLN 118 H 0.06 0.03 0.01 -0.55 8.47 8.03 1avgI1 GLN 118 HA 0.05 0.19 0.77 -0.75 4.36 4.62 1avgI1 GLN 118 HB2 0.00 -0.08 0.17 -0.04 2.15 2.20 1avgI1 GLN 118 HB3 0.02 0.10 0.05 -0.04 2.02 2.15 1avgI1 GLN 118 HG2 0.01 0.06 -0.01 -0.04 2.40 2.41 1avgI1 GLN 118 HG3 -0.01 -0.09 -0.03 -0.04 2.39 2.22 1avgI1 GLN 118 HE21 -0.02 -0.03 0.01 -0.04 6.97 6.89 1avgI1 GLN 118 HE22 -0.00 0.05 0.02 -0.04 7.69 7.71 1avgI1 PRO 119 HA 0.11 -0.03 0.59 -0.51 4.44 4.60 1avgI1 PRO 119 HB2 0.04 -0.07 0.00 -0.04 2.28 2.21 1avgI1 PRO 119 HB3 0.06 0.10 -0.01 -0.04 2.02 2.13 1avgI1 PRO 119 HG2 0.04 -0.01 0.03 -0.04 2.03 2.04 1avgI1 PRO 119 HG3 0.04 0.02 0.04 -0.04 2.03 2.09 1avgI1 PRO 119 HD2 0.04 0.01 0.29 -0.04 3.68 3.98 1avgI1 PRO 119 HD3 0.06 0.49 0.11 -0.04 3.65 4.27 1avgI1 LYS 120 H 0.06 0.01 0.15 -0.55 8.42 8.09 1avgI1 LYS 120 HA 0.03 -0.10 0.40 -0.75 4.32 3.90 1avgI1 LYS 120 HB2 0.02 -0.06 -0.13 -0.04 1.87 1.66 1avgI1 LYS 120 HB3 0.03 0.23 0.19 -0.04 1.79 2.20 1avgI1 LYS 120 HG2 0.01 0.00 -0.04 -0.04 1.46 1.40 1avgI1 LYS 120 HG3 0.01 0.00 -0.21 -0.04 1.46 1.22 1avgI1 LYS 120 HD2 0.01 -0.04 -0.00 -0.04 1.69 1.62 1avgI1 LYS 120 HD3 0.01 0.00 -0.03 -0.04 1.68 1.62 1avgI1 LYS 120 HE2 -0.01 -0.02 -0.05 -0.04 2.99 2.87 1avgI1 LYS 120 HE3 -0.00 -0.06 -0.04 -0.04 2.99 2.85 1avgI1 GLU 121 H 0.03 0.09 0.08 -0.55 8.60 8.25 1avgI1 GLU 121 HA 0.03 0.07 0.56 -0.75 4.29 4.20 1avgI1 GLU 121 HB2 0.11 0.14 -0.36 -0.04 2.09 1.94 1avgI1 GLU 121 HB3 0.10 -0.13 0.12 -0.04 1.99 2.04 1avgI1 GLU 121 HG2 0.07 0.01 -0.08 -0.04 2.34 2.30 1avgI1 GLU 121 HG3 0.06 0.06 0.09 -0.04 2.34 2.50 1avgI1 ASP 122 H -0.01 0.23 0.15 -0.55 8.40 8.22 1avgI1 ASP 122 HA -0.07 0.45 1.19 -0.75 4.63 5.45 1avgI1 ASP 122 HB2 -0.08 0.26 -0.01 -0.04 2.71 2.84 1avgI1 ASP 122 HB3 -0.17 -0.16 -0.19 -0.04 2.70 2.15 1avgI1 ARG 123 H -0.16 0.40 0.29 -0.55 8.46 8.44 1avgI1 ARG 123 HA -0.11 0.23 0.73 -0.75 4.34 4.43 1avgI1 ARG 123 HB2 -0.02 0.09 -0.37 -0.04 1.90 1.55 1avgI1 ARG 123 HB3 -0.08 -0.08 -0.07 -0.04 1.80 1.53 1avgI1 ARG 123 HG2 -0.07 0.05 -0.19 -0.04 1.67 1.42 1avgI1 ARG 123 HG3 0.00 0.08 0.11 -0.04 1.67 1.82 1avgI1 ARG 123 HD2 0.05 0.01 -0.01 -0.04 3.22 3.22 1avgI1 ARG 123 HD3 0.04 -0.08 -0.09 -0.04 3.22 3.05 1avgI1 TYR 124 H 0.05 0.22 0.17 -0.55 8.29 8.18 1avgI1 TYR 124 HA -0.07 0.15 0.87 -0.75 4.56 4.76 1avgI1 TYR 124 HB2 -0.05 0.02 0.18 -0.04 3.06 3.17 1avgI1 TYR 124 HB3 -0.05 0.01 0.02 -0.04 2.98 2.92 1avgI1 TYR 124 HD2 -0.04 0.04 -0.02 -0.04 7.15 7.09 1avgI1 TYR 124 HE2 -0.02 0.02 -0.06 -0.04 6.85 6.75 1avgI1 LEU 125 H -0.06 0.78 0.47 -0.55 8.37 9.00 1avgI1 LEU 125 HA -0.18 0.21 0.92 -0.75 4.35 4.54 1avgI1 LEU 125 HB2 -0.38 -0.04 -0.05 -0.04 1.64 1.14 1avgI1 LEU 125 HB3 -0.50 0.00 -0.02 -0.04 1.64 1.08 1avgI1 LEU 125 HG -0.19 0.09 -0.32 -0.04 1.64 1.17 1avgI1 LEU 125 HD13 -0.28 -0.02 -0.14 -0.04 0.93 0.46 1avgI1 LEU 125 HD23 -0.42 0.04 -0.19 -0.04 0.89 0.28 1avgI1 VAL 126 H -0.23 0.26 0.15 -0.55 8.24 7.86 1avgI1 VAL 126 HA 0.04 0.34 1.14 -0.75 4.13 4.90 1avgI1 VAL 126 HB -0.08 0.01 0.15 -0.04 2.12 2.16 1avgI1 VAL 126 HG13 0.04 -0.02 -0.22 -0.04 0.97 0.73 1avgI1 VAL 126 HG23 -0.03 -0.01 -0.16 -0.04 0.95 0.71 1avgI1 PHE 127 H 0.27 0.61 0.28 -0.55 8.34 8.96 1avgI1 PHE 127 HA 0.04 0.16 0.69 -0.75 4.62 4.76 1avgI1 PHE 127 HB2 -0.44 -0.07 0.09 -0.04 3.15 2.69 1avgI1 PHE 127 HB3 -0.22 0.06 -0.11 -0.04 3.06 2.75 1avgI1 PHE 127 HD2 -0.21 0.08 -0.17 -0.04 7.28 6.94 1avgI1 PHE 127 HE2 -0.42 -0.02 -0.20 -0.04 7.38 6.70 1avgI1 PHE 127 HZ -0.80 -0.01 -0.20 -0.04 7.32 6.27 1avgI1 GLU 128 H 0.33 0.83 0.45 -0.55 8.60 9.67 1avgI1 GLU 128 HA 0.43 0.13 1.05 -0.75 4.29 5.14 1avgI1 GLU 128 HB2 0.23 0.05 0.22 -0.04 2.09 2.55 1avgI1 GLU 128 HB3 0.19 0.01 0.16 -0.04 1.99 2.30 1avgI1 GLU 128 HG2 0.14 -0.04 0.01 -0.04 2.34 2.42 1avgI1 GLU 128 HG3 0.12 0.06 -0.03 -0.04 2.34 2.44 1avgI1 ARG 129 H 0.30 0.57 0.39 -0.55 8.46 9.17 1avgI1 ARG 129 HA -0.27 0.19 0.77 -0.75 4.34 4.28 1avgI1 ARG 129 HB2 -0.10 0.00 -0.17 -0.04 1.90 1.59 1avgI1 ARG 129 HB3 -0.07 0.01 -0.02 -0.04 1.80 1.68 1avgI1 ARG 129 HG2 -0.42 -0.04 -0.08 -0.04 1.67 1.09 1avgI1 ARG 129 HG3 -0.35 -0.07 0.08 -0.04 1.67 1.28 1avgI1 ARG 129 HD2 -1.03 0.12 0.18 -0.04 3.22 2.45 1avgI1 ARG 129 HD3 -2.44 -0.08 -0.04 -0.04 3.22 0.62 1avgI1 THR 130 H 0.11 0.05 0.10 -0.55 8.28 7.99 1avgI1 THR 130 HA -0.00 0.16 0.88 -0.75 4.39 4.67 1avgI1 THR 130 HB 0.03 -0.02 0.12 -0.04 4.32 4.42 1avgI1 THR 130 HG23 -0.01 0.02 -0.19 -0.04 1.22 1.00 1avgI1 LYS 131 H -0.14 0.15 0.15 -0.55 8.42 8.02 1avgI1 LYS 131 HA -0.54 0.08 0.49 -0.75 4.32 3.59 1avgI1 LYS 131 HB2 -0.96 0.04 0.05 -0.04 1.87 0.95 1avgI1 LYS 131 HB3 -0.28 -0.02 0.14 -0.04 1.79 1.59 1avgI1 LYS 131 HG2 -0.25 -0.14 -0.37 -0.04 1.46 0.66 1avgI1 LYS 131 HG3 -0.60 -0.03 -0.15 -0.04 1.46 0.64 1avgI1 LYS 131 HD2 -0.13 0.45 -0.43 -0.04 1.69 1.53 1avgI1 LYS 131 HD3 -0.34 -0.07 -0.17 -0.04 1.68 1.07 1avgI1 LYS 131 HE2 -0.13 -0.06 -0.00 -0.04 2.99 2.76 1avgI1 LYS 131 HE3 -0.09 0.05 -0.04 -0.04 2.99 2.86 1avgI1 SER 132 H -0.16 0.18 0.09 -0.55 8.46 8.02 1avgI1 SER 132 HA -0.06 0.15 0.47 -0.75 4.49 4.30 1avgI1 SER 132 HB2 -0.03 0.05 0.12 -0.04 3.95 4.06 1avgI1 SER 132 HB3 -0.03 -0.00 0.19 -0.04 3.93 4.04 1avgI1 ASP 133 H -0.10 0.47 -0.43 -0.55 8.40 7.80 1avgI1 ASP 133 HA -0.06 0.04 0.33 -0.75 4.63 4.18 1avgI1 ASP 133 HB2 -0.03 0.04 -0.13 -0.04 2.71 2.55 1avgI1 ASP 133 HB3 -0.02 0.02 -0.03 -0.04 2.70 2.63 1avgI1 THR 134 H -0.02 0.45 0.50 -0.55 8.28 8.66 1avgI1 THR 134 HA -0.00 -0.01 0.38 -0.75 4.39 4.01 1avgI1 THR 134 HB 0.00 0.06 0.04 -0.04 4.32 4.38 1avgI1 THR 134 HG23 0.01 -0.01 0.04 -0.04 1.22 1.23 1avgI1 ASP 135 H -0.04 -0.06 -0.87 -0.55 8.40 6.88 1avgI1 ASP 135 HA 0.05 0.10 0.34 -0.75 4.63 4.36 1avgI1 ASP 135 HB2 -0.22 -0.12 -0.20 -0.04 2.71 2.13 1avgI1 ASP 135 HB3 0.06 0.10 -0.07 -0.04 2.70 2.75 1avgI1 PRO 136 HA 0.06 0.07 0.44 -0.51 4.44 4.50 1avgI1 PRO 136 HB2 0.13 -0.04 -0.10 -0.04 2.28 2.24 1avgI1 PRO 136 HB3 0.08 0.02 0.06 -0.04 2.02 2.14 1avgI1 PRO 136 HG2 0.10 0.00 0.06 -0.04 2.03 2.15 1avgI1 PRO 136 HG3 0.07 0.11 0.09 -0.04 2.03 2.26 1avgI1 PRO 136 HD2 0.16 0.02 0.10 -0.04 3.68 3.92 1avgI1 PRO 136 HD3 0.09 0.19 0.20 -0.04 3.65 4.09 1avgI1 ASP 137 H 0.07 0.12 0.14 -0.55 8.40 8.19 1avgI1 ASP 137 HA 0.16 0.13 0.51 -0.75 4.63 4.67 1avgI1 ASP 137 HB2 0.05 0.14 0.13 -0.04 2.71 2.99 1avgI1 ASP 137 HB3 0.07 -0.07 0.13 -0.04 2.70 2.79 1avgI1 ALA 138 H 0.32 0.22 0.13 -0.55 8.40 8.52 1avgI1 ALA 138 HA 0.08 0.10 0.30 -0.75 4.34 4.06 1avgI1 ALA 138 HB3 -0.04 0.03 0.05 -0.04 1.41 1.41 1avgI1 LYS 139 H 0.09 0.06 -0.30 -0.55 8.42 7.71 1avgI1 LYS 139 HA 0.06 0.08 0.26 -0.75 4.32 3.97 1avgI1 LYS 139 HB2 0.05 -0.00 0.04 -0.04 1.87 1.92 1avgI1 LYS 139 HB3 0.05 -0.03 -0.02 -0.04 1.79 1.76 1avgI1 LYS 139 HG2 0.04 0.05 -0.16 -0.04 1.46 1.36 1avgI1 LYS 139 HG3 0.04 0.01 0.02 -0.04 1.46 1.50 1avgI1 LYS 139 HD2 0.03 -0.01 -0.01 -0.04 1.69 1.66 1avgI1 LYS 139 HD3 0.03 -0.01 -0.04 -0.04 1.68 1.62 1avgI1 LYS 139 HE2 0.02 -0.00 -0.02 -0.04 2.99 2.95 1avgI1 LYS 139 HE3 0.03 0.02 -0.04 -0.04 2.99 2.95 1avgI1 GLU 140 H 0.07 0.21 -0.40 -0.55 8.60 7.93 1avgI1 GLU 140 HA 0.05 0.11 0.54 -0.75 4.29 4.23 1avgI1 GLU 140 HB2 0.07 0.06 0.11 -0.04 2.09 2.28 1avgI1 GLU 140 HB3 0.05 0.03 -0.01 -0.04 1.99 2.02 1avgI1 GLU 140 HG2 0.04 0.04 0.00 -0.04 2.34 2.38 1avgI1 GLU 140 HG3 0.05 -0.12 -0.00 -0.04 2.34 2.22 1avgI1 ILE 141 H 0.08 0.34 -0.09 -0.55 8.25 8.02 1avgI1 ILE 141 HA 0.06 0.13 0.53 -0.75 4.18 4.15 1avgI1 ILE 141 HB 0.08 -0.04 -0.05 -0.04 1.89 1.85 1avgI1 ILE 141 HG12 0.08 0.01 -0.35 -0.04 1.49 1.18 1avgI1 ILE 141 HG13 0.08 0.07 -0.07 -0.04 1.21 1.25 1avgI1 ILE 141 HG23 0.09 0.07 -0.15 -0.04 0.93 0.90 1avgI1 ILE 141 HD13 0.11 -0.06 -0.38 -0.04 0.88 0.51 1avgI1 CYS 142 H 0.06 0.68 -0.12 -0.55 8.50 8.57 1avgI1 CYS 142 HA 0.06 0.11 0.48 -0.75 4.58 4.48 1avgI1 CYS 142 HB2 0.07 0.12 -0.03 -0.04 2.97 3.09 1avgI1 CYS 142 HB3 0.09 -0.04 -0.04 -0.04 2.97 2.94