============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. PHE 10 1.000 4.978 3.404 -3.341 -99.200 -91.000 TYR 23 0.840 8.627 0.280 1.051 -99.200 -91.000 TYR 25 0.840 14.284 -0.735 5.492 -99.200 -91.000 PHE 41 1.000 -16.785 9.172 -2.240 -99.200 -91.000 TYR 63 0.840 -5.950 -6.295 0.880 -99.200 -91.000 TYR 75 0.840 -16.918 4.528 3.880 -99.200 -91.000 TYR 79 0.840 -10.694 11.904 2.531 -99.200 -91.000 PHE 93 1.000 4.637 -13.670 -0.161 -99.200 -91.000 PHE 127 1.000 4.130 2.807 -8.383 -99.200 -91.000 HIS 134 0.900 3.959 17.692 1.428 -99.200 -91.000 HIS 135 0.900 9.636 22.704 5.289 -99.200 -91.000 HIS 136 0.900 14.115 16.699 -0.279 -99.200 -91.000 HIS 137 0.900 10.350 23.646 -3.396 -99.200 -91.000 HIS 138 0.900 16.341 26.060 1.970 -99.200 -91.000 HIS 139 0.900 12.913 30.074 -2.425 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2joeA1 MET 1 HA 0.00 -0.01 0.16 -0.75 4.52 3.92 2joeA1 MET 1 HB2 0.00 -0.04 0.13 -0.04 2.15 2.20 2joeA1 MET 1 HB3 0.00 0.01 0.12 -0.04 2.03 2.12 2joeA1 MET 1 HG2 0.00 0.02 0.04 -0.04 2.63 2.65 2joeA1 MET 1 HG3 0.01 0.00 0.04 -0.04 2.56 2.57 2joeA1 MET 1 HE3 0.01 0.01 0.01 -0.04 2.10 2.08 2joeA1 GLY 2 H -0.00 0.17 0.01 -0.55 8.43 8.06 2joeA1 GLY 2 HA2 -0.00 0.01 0.38 -0.51 4.01 3.88 2joeA1 GLY 2 HA3 -0.00 0.08 0.64 -0.51 4.01 4.21 2joeA1 ASP 3 H -0.01 0.54 -0.50 -0.55 8.40 7.88 2joeA1 ASP 3 HA -0.01 -0.03 0.28 -0.75 4.63 4.12 2joeA1 ASP 3 HB2 -0.01 0.12 0.01 -0.04 2.71 2.79 2joeA1 ASP 3 HB3 -0.01 -0.05 -0.06 -0.04 2.70 2.54 2joeA1 LYS 4 H -0.03 0.08 0.06 -0.55 8.42 7.99 2joeA1 LYS 4 HA -0.04 0.11 0.45 -0.75 4.32 4.09 2joeA1 LYS 4 HB2 -0.06 0.04 -0.05 -0.04 1.87 1.76 2joeA1 LYS 4 HB3 -0.03 0.01 0.05 -0.04 1.79 1.78 2joeA1 LYS 4 HG2 -0.03 -0.02 0.12 -0.04 1.46 1.49 2joeA1 LYS 4 HG3 -0.08 -0.02 0.13 -0.04 1.46 1.45 2joeA1 LYS 4 HD2 -0.04 0.00 -0.05 -0.04 1.69 1.56 2joeA1 LYS 4 HD3 -0.02 0.02 0.01 -0.04 1.68 1.65 2joeA1 LYS 4 HE2 0.01 0.01 0.02 -0.04 2.99 2.99 2joeA1 LYS 4 HE3 -0.02 -0.02 0.02 -0.04 2.99 2.93 2joeA1 GLU 5 H -0.06 0.23 0.22 -0.55 8.60 8.44 2joeA1 GLU 5 HA -0.19 0.22 1.08 -0.75 4.29 4.64 2joeA1 GLU 5 HB2 -0.06 -0.04 -0.11 -0.04 2.09 1.84 2joeA1 GLU 5 HB3 -0.05 -0.01 0.02 -0.04 1.99 1.91 2joeA1 GLU 5 HG2 -0.04 0.05 0.21 -0.04 2.34 2.51 2joeA1 GLU 5 HG3 -0.04 -0.04 0.10 -0.04 2.34 2.32 2joeA1 GLU 6 H -0.52 0.58 0.29 -0.55 8.60 8.40 2joeA1 GLU 6 HA -0.13 0.12 0.49 -0.75 4.29 4.02 2joeA1 GLU 6 HB2 -0.23 0.02 -0.08 -0.04 2.09 1.76 2joeA1 GLU 6 HB3 -0.62 -0.01 0.04 -0.04 1.99 1.36 2joeA1 GLU 6 HG2 0.02 0.11 -0.19 -0.04 2.34 2.24 2joeA1 GLU 6 HG3 -0.04 -0.02 0.01 -0.04 2.34 2.25 2joeA1 SER 7 H -0.05 0.16 0.16 -0.55 8.46 8.18 2joeA1 SER 7 HA -0.02 0.16 0.70 -0.75 4.49 4.58 2joeA1 SER 7 HB2 -0.03 -0.00 0.10 -0.04 3.95 3.97 2joeA1 SER 7 HB3 -0.04 0.01 -0.12 -0.04 3.93 3.73 2joeA1 LYS 8 H -0.19 0.80 0.26 -0.55 8.42 8.73 2joeA1 LYS 8 HA -0.11 0.15 0.99 -0.75 4.32 4.60 2joeA1 LYS 8 HB2 -0.94 0.04 0.21 -0.04 1.87 1.14 2joeA1 LYS 8 HB3 -0.35 -0.04 0.02 -0.04 1.79 1.38 2joeA1 LYS 8 HG2 0.29 0.00 -0.28 -0.04 1.46 1.43 2joeA1 LYS 8 HG3 0.00 -0.04 -0.05 -0.04 1.46 1.33 2joeA1 LYS 8 HD2 0.02 -0.04 0.01 -0.04 1.69 1.64 2joeA1 LYS 8 HD3 0.04 0.11 0.04 -0.04 1.68 1.83 2joeA1 LYS 8 HE2 0.25 0.01 -0.09 -0.04 2.99 3.11 2joeA1 LYS 8 HE3 0.06 -0.02 -0.05 -0.04 2.99 2.93 2joeA1 LYS 9 H -0.09 0.37 0.21 -0.55 8.42 8.36 2joeA1 LYS 9 HA -0.13 0.41 1.07 -0.75 4.32 4.91 2joeA1 LYS 9 HB2 -0.07 -0.08 -0.09 -0.04 1.87 1.59 2joeA1 LYS 9 HB3 -0.04 0.25 0.04 -0.04 1.79 2.00 2joeA1 LYS 9 HG2 -0.07 -0.02 -0.38 -0.04 1.46 0.94 2joeA1 LYS 9 HG3 -0.10 -0.01 -0.28 -0.04 1.46 1.04 2joeA1 LYS 9 HD2 -0.04 -0.01 -0.08 -0.04 1.69 1.51 2joeA1 LYS 9 HD3 -0.03 -0.04 -0.20 -0.04 1.68 1.38 2joeA1 LYS 9 HE2 -0.04 -0.01 -0.11 -0.04 2.99 2.79 2joeA1 LYS 9 HE3 -0.06 -0.01 -0.17 -0.04 2.99 2.71 2joeA1 PHE 10 H -0.02 0.56 0.30 -0.55 8.34 8.62 2joeA1 PHE 10 HA 0.03 -0.15 1.15 -0.75 4.62 4.89 2joeA1 PHE 10 HB2 0.10 0.10 -0.29 -0.04 3.15 3.02 2joeA1 PHE 10 HB3 0.14 -0.02 -0.06 -0.04 3.06 3.08 2joeA1 PHE 10 HD2 0.19 0.04 -0.13 -0.04 7.28 7.33 2joeA1 PHE 10 HE2 -0.29 0.01 -0.03 -0.04 7.38 7.03 2joeA1 PHE 10 HZ -0.12 0.01 -0.06 -0.04 7.32 7.11 2joeA1 SER 11 H 0.23 0.74 0.23 -0.55 8.46 9.13 2joeA1 SER 11 HA -0.20 0.25 0.99 -0.75 4.49 4.78 2joeA1 SER 11 HB2 -0.06 0.00 -0.29 -0.04 3.95 3.56 2joeA1 SER 11 HB3 0.02 0.01 0.04 -0.04 3.93 3.96 2joeA1 ALA 12 H -0.07 0.82 0.27 -0.55 8.40 8.88 2joeA1 ALA 12 HA 0.09 0.13 1.01 -0.75 4.34 4.82 2joeA1 ALA 12 HB3 -0.09 -0.00 0.10 -0.04 1.41 1.37 2joeA1 ASN 13 H 0.04 0.22 0.12 -0.55 8.53 8.37 2joeA1 ASN 13 HA 0.00 0.15 0.85 -0.75 4.76 5.01 2joeA1 ASN 13 HB2 0.03 0.01 0.21 -0.04 2.88 3.08 2joeA1 ASN 13 HB3 0.01 -0.00 -0.00 -0.04 2.79 2.76 2joeA1 ASN 13 HD21 -0.01 0.00 -0.07 -0.04 7.03 6.91 2joeA1 ASN 13 HD22 -0.01 0.01 -0.10 -0.04 7.74 7.61 2joeA1 LEU 14 H 0.01 0.71 0.31 -0.55 8.37 8.86 2joeA1 LEU 14 HA 0.04 0.14 0.89 -0.75 4.35 4.66 2joeA1 LEU 14 HB2 0.07 0.01 0.02 -0.04 1.64 1.70 2joeA1 LEU 14 HB3 0.09 0.08 -0.10 -0.04 1.64 1.67 2joeA1 LEU 14 HG 0.02 0.02 -0.23 -0.04 1.64 1.41 2joeA1 LEU 14 HD13 0.03 -0.00 0.01 -0.04 0.93 0.92 2joeA1 LEU 14 HD23 0.18 0.01 -0.07 -0.04 0.89 0.97 2joeA1 ASN 15 H 0.03 0.22 0.15 -0.55 8.53 8.39 2joeA1 ASN 15 HA 0.02 0.07 0.35 -0.75 4.76 4.44 2joeA1 ASN 15 HB2 0.03 -0.00 -0.11 -0.04 2.88 2.76 2joeA1 ASN 15 HB3 0.02 0.18 -0.06 -0.04 2.79 2.88 2joeA1 ASN 15 HD21 0.01 -0.03 -0.05 -0.04 7.03 6.92 2joeA1 ASN 15 HD22 0.01 0.05 0.01 -0.04 7.74 7.77 2joeA1 GLY 16 H 0.02 0.03 -0.85 -0.55 8.43 7.08 2joeA1 GLY 16 HA2 0.02 -0.01 0.24 -0.51 4.01 3.74 2joeA1 GLY 16 HA3 0.02 0.19 0.84 -0.51 4.01 4.55 2joeA1 THR 17 H 0.01 0.50 -0.07 -0.55 8.28 8.18 2joeA1 THR 17 HA 0.01 0.26 1.00 -0.75 4.39 4.90 2joeA1 THR 17 HB -0.01 -0.05 -0.17 -0.04 4.32 4.05 2joeA1 THR 17 HG23 -0.00 -0.01 -0.13 -0.04 1.22 1.04 2joeA1 GLU 18 H -0.00 0.76 0.22 -0.55 8.60 9.03 2joeA1 GLU 18 HA -0.03 0.14 0.86 -0.75 4.29 4.52 2joeA1 GLU 18 HB2 -0.04 -0.08 0.25 -0.04 2.09 2.19 2joeA1 GLU 18 HB3 -0.04 0.01 0.00 -0.04 1.99 1.92 2joeA1 GLU 18 HG2 -0.01 -0.03 -0.17 -0.04 2.34 2.09 2joeA1 GLU 18 HG3 -0.01 0.18 0.07 -0.04 2.34 2.54 2joeA1 ILE 19 H -0.07 0.67 0.24 -0.55 8.25 8.54 2joeA1 ILE 19 HA -0.10 0.16 0.79 -0.75 4.18 4.27 2joeA1 ILE 19 HB -0.15 0.03 0.24 -0.04 1.89 1.96 2joeA1 ILE 19 HG12 -0.04 -0.04 -0.15 -0.04 1.49 1.22 2joeA1 ILE 19 HG13 -0.04 0.08 -0.15 -0.04 1.21 1.06 2joeA1 ILE 19 HG23 -0.14 -0.02 -0.21 -0.04 0.93 0.52 2joeA1 ILE 19 HD13 -0.02 0.00 -0.04 -0.04 0.88 0.78 2joeA1 ALA 20 H -0.16 0.76 0.31 -0.55 8.40 8.76 2joeA1 ALA 20 HA -0.48 0.28 1.28 -0.75 4.34 4.67 2joeA1 ALA 20 HB3 -0.14 -0.03 0.05 -0.04 1.41 1.24 2joeA1 ILE 21 H -1.14 0.28 0.15 -0.55 8.25 6.99 2joeA1 ILE 21 HA -0.15 0.29 1.04 -0.75 4.18 4.60 2joeA1 ILE 21 HB -0.29 -0.03 0.14 -0.04 1.89 1.66 2joeA1 ILE 21 HG12 -0.07 -0.06 -0.11 -0.04 1.49 1.21 2joeA1 ILE 21 HG13 -0.37 -0.00 -0.19 -0.04 1.21 0.61 2joeA1 ILE 21 HG23 0.24 -0.02 -0.35 -0.04 0.93 0.76 2joeA1 ILE 21 HD13 0.24 0.00 -0.10 -0.04 0.88 0.99 2joeA1 THR 22 H -0.05 0.76 0.37 -0.55 8.28 8.81 2joeA1 THR 22 HA -0.11 0.19 0.80 -0.75 4.39 4.51 2joeA1 THR 22 HB -0.02 -0.05 0.28 -0.04 4.32 4.48 2joeA1 THR 22 HG23 -0.05 -0.01 -0.12 -0.04 1.22 1.00 2joeA1 TYR 23 H -0.26 0.74 0.20 -0.55 8.29 8.42 2joeA1 TYR 23 HA 0.07 0.20 1.18 -0.75 4.56 5.25 2joeA1 TYR 23 HB2 0.11 -0.02 -0.05 -0.04 3.06 3.06 2joeA1 TYR 23 HB3 0.11 -0.08 -0.00 -0.04 2.98 2.96 2joeA1 TYR 23 HD2 0.16 -0.05 -0.10 -0.04 7.15 7.13 2joeA1 TYR 23 HE2 0.23 -0.04 -0.05 -0.04 6.85 6.96 2joeA1 VAL 24 H 0.15 0.71 0.43 -0.55 8.24 8.97 2joeA1 VAL 24 HA 0.07 0.36 0.94 -0.75 4.13 4.74 2joeA1 VAL 24 HB 0.05 -0.10 0.17 -0.04 2.12 2.21 2joeA1 VAL 24 HG13 -0.02 0.00 -0.39 -0.04 0.97 0.52 2joeA1 VAL 24 HG23 0.01 0.01 -0.13 -0.04 0.95 0.80 2joeA1 TYR 25 H 0.08 0.72 0.34 -0.55 8.29 8.88 2joeA1 TYR 25 HA 0.09 0.04 1.13 -0.75 4.56 5.07 2joeA1 TYR 25 HB2 0.09 0.02 -0.44 -0.04 3.06 2.69 2joeA1 TYR 25 HB3 0.18 -0.06 -0.19 -0.04 2.98 2.87 2joeA1 TYR 25 HD2 0.07 0.07 -0.20 -0.04 7.15 7.04 2joeA1 TYR 25 HE2 0.03 0.04 -0.11 -0.04 6.85 6.77 2joeA1 LYS 26 H 0.14 0.74 0.20 -0.55 8.42 8.94 2joeA1 LYS 26 HA -0.12 0.20 0.93 -0.75 4.32 4.58 2joeA1 LYS 26 HB2 -0.02 -0.03 -0.13 -0.04 1.87 1.65 2joeA1 LYS 26 HB3 0.02 -0.00 0.12 -0.04 1.79 1.89 2joeA1 LYS 26 HG2 -0.00 -0.03 -0.17 -0.04 1.46 1.22 2joeA1 LYS 26 HG3 -0.05 0.08 -0.19 -0.04 1.46 1.27 2joeA1 LYS 26 HD2 -0.02 -0.04 -0.04 -0.04 1.69 1.55 2joeA1 LYS 26 HD3 0.00 -0.03 -0.05 -0.04 1.68 1.56 2joeA1 LYS 26 HE2 -0.01 -0.06 -0.06 -0.04 2.99 2.82 2joeA1 LYS 26 HE3 -0.02 0.28 -0.06 -0.04 2.99 3.15 2joeA1 GLY 27 H 0.02 0.27 0.08 -0.55 8.43 8.24 2joeA1 GLY 27 HA2 0.08 0.07 0.35 -0.51 4.01 4.00 2joeA1 GLY 27 HA3 0.07 0.09 0.79 -0.51 4.01 4.45 2joeA1 ASP 28 H 0.09 0.23 0.22 -0.55 8.40 8.39 2joeA1 ASP 28 HA 0.10 0.21 0.85 -0.75 4.63 5.04 2joeA1 ASP 28 HB2 0.03 -0.10 0.19 -0.04 2.71 2.80 2joeA1 ASP 28 HB3 0.05 0.06 0.01 -0.04 2.70 2.78 2joeA1 LYS 29 H 0.13 0.31 -0.06 -0.55 8.42 8.24 2joeA1 LYS 29 HA 0.08 0.08 1.01 -0.75 4.32 4.74 2joeA1 LYS 29 HB2 0.07 -0.05 0.05 -0.04 1.87 1.89 2joeA1 LYS 29 HB3 0.08 0.05 0.11 -0.04 1.79 1.99 2joeA1 LYS 29 HG2 0.09 0.28 -0.09 -0.04 1.46 1.70 2joeA1 LYS 29 HG3 0.07 0.02 0.10 -0.04 1.46 1.60 2joeA1 LYS 29 HD2 0.06 -0.06 0.02 -0.04 1.69 1.67 2joeA1 LYS 29 HD3 0.06 -0.05 -0.03 -0.04 1.68 1.62 2joeA1 LYS 29 HE2 0.08 -0.03 0.04 -0.04 2.99 3.05 2joeA1 LYS 29 HE3 0.06 -0.03 0.06 -0.04 2.99 3.03 2joeA1 VAL 30 H 0.10 0.18 0.08 -0.55 8.24 8.05 2joeA1 VAL 30 HA 0.25 0.04 0.73 -0.75 4.13 4.39 2joeA1 VAL 30 HB 0.09 0.05 -0.08 -0.04 2.12 2.14 2joeA1 VAL 30 HG13 0.21 -0.00 -0.28 -0.04 0.97 0.85 2joeA1 VAL 30 HG23 0.06 -0.02 -0.26 -0.04 0.95 0.69 2joeA1 LEU 31 H 0.15 0.64 0.41 -0.55 8.37 9.02 2joeA1 LEU 31 HA 0.08 0.23 0.94 -0.75 4.35 4.84 2joeA1 LEU 31 HB2 0.06 0.05 0.04 -0.04 1.64 1.75 2joeA1 LEU 31 HB3 0.05 -0.05 -0.00 -0.04 1.64 1.60 2joeA1 LEU 31 HG 0.09 0.04 -0.36 -0.04 1.64 1.37 2joeA1 LEU 31 HD13 0.04 0.00 -0.04 -0.04 0.93 0.89 2joeA1 LEU 31 HD23 0.06 0.04 -0.10 -0.04 0.89 0.85 2joeA1 LYS 32 H 0.11 0.45 0.30 -0.55 8.42 8.74 2joeA1 LYS 32 HA 0.06 0.22 0.94 -0.75 4.32 4.79 2joeA1 LYS 32 HB2 0.05 -0.03 0.14 -0.04 1.87 1.99 2joeA1 LYS 32 HB3 0.04 0.03 -0.05 -0.04 1.79 1.77 2joeA1 LYS 32 HG2 0.02 0.03 -0.05 -0.04 1.46 1.42 2joeA1 LYS 32 HG3 0.03 0.04 0.02 -0.04 1.46 1.51 2joeA1 LYS 32 HD2 0.04 -0.11 -0.54 -0.04 1.69 1.03 2joeA1 LYS 32 HD3 0.03 0.01 -0.12 -0.04 1.68 1.56 2joeA1 LYS 32 HE2 0.02 0.02 -0.07 -0.04 2.99 2.91 2joeA1 LYS 32 HE3 0.01 0.02 -0.06 -0.04 2.99 2.93 2joeA1 GLN 33 H 0.07 0.83 0.20 -0.55 8.47 9.02 2joeA1 GLN 33 HA 0.18 0.11 0.88 -0.75 4.36 4.78 2joeA1 GLN 33 HB2 0.11 0.00 -0.07 -0.04 2.15 2.15 2joeA1 GLN 33 HB3 0.09 -0.04 0.19 -0.04 2.02 2.22 2joeA1 GLN 33 HG2 0.11 -0.02 -0.32 -0.04 2.40 2.12 2joeA1 GLN 33 HG3 0.15 0.02 -0.13 -0.04 2.39 2.39 2joeA1 GLN 33 HE21 0.11 -0.00 -0.14 -0.04 6.97 6.91 2joeA1 GLN 33 HE22 0.11 0.01 -0.10 -0.04 7.69 7.68 2joeA1 SER 34 H 0.09 0.54 0.02 -0.55 8.46 8.56 2joeA1 SER 34 HA 0.00 0.31 0.99 -0.75 4.49 5.04 2joeA1 SER 34 HB2 0.01 -0.03 0.14 -0.04 3.95 4.03 2joeA1 SER 34 HB3 -0.00 0.01 0.38 -0.04 3.93 4.28 2joeA1 SER 35 H -0.02 0.39 0.05 -0.55 8.46 8.34 2joeA1 SER 35 HA -0.05 0.06 0.71 -0.75 4.49 4.45 2joeA1 SER 35 HB2 -0.02 -0.01 0.16 -0.04 3.95 4.04 2joeA1 SER 35 HB3 0.00 0.02 -0.03 -0.04 3.93 3.89 2joeA1 GLU 36 H -0.09 0.52 0.17 -0.55 8.60 8.65 2joeA1 GLU 36 HA -0.04 0.13 0.88 -0.75 4.29 4.50 2joeA1 GLU 36 HB2 -0.07 0.18 0.31 -0.04 2.09 2.47 2joeA1 GLU 36 HB3 -0.04 -0.04 0.01 -0.04 1.99 1.88 2joeA1 GLU 36 HG2 -0.03 -0.05 -0.04 -0.04 2.34 2.18 2joeA1 GLU 36 HG3 -0.05 -0.05 -0.21 -0.04 2.34 1.99 2joeA1 THR 37 H -0.03 0.73 0.24 -0.55 8.28 8.68 2joeA1 THR 37 HA -0.04 0.20 0.85 -0.75 4.39 4.64 2joeA1 THR 37 HB -0.01 -0.00 0.20 -0.04 4.32 4.46 2joeA1 THR 37 HG23 -0.01 -0.01 -0.25 -0.04 1.22 0.91 2joeA1 LYS 38 H -0.02 0.81 0.21 -0.55 8.42 8.86 2joeA1 LYS 38 HA 0.09 0.06 0.81 -0.75 4.32 4.54 2joeA1 LYS 38 HB2 0.00 0.01 0.06 -0.04 1.87 1.90 2joeA1 LYS 38 HB3 -0.02 -0.02 0.27 -0.04 1.79 1.99 2joeA1 LYS 38 HG2 0.02 -0.00 -0.21 -0.04 1.46 1.22 2joeA1 LYS 38 HG3 0.12 -0.02 -0.12 -0.04 1.46 1.40 2joeA1 LYS 38 HD2 -0.18 0.00 -0.04 -0.04 1.69 1.43 2joeA1 LYS 38 HD3 -0.11 0.01 -0.01 -0.04 1.68 1.53 2joeA1 LYS 38 HE2 -0.18 0.01 -0.08 -0.04 2.99 2.70 2joeA1 LYS 38 HE3 -0.73 -0.04 -0.09 -0.04 2.99 2.09 2joeA1 ILE 39 H 0.08 0.72 0.38 -0.55 8.25 8.88 2joeA1 ILE 39 HA 0.03 0.09 0.73 -0.75 4.18 4.28 2joeA1 ILE 39 HB -0.02 -0.01 0.17 -0.04 1.89 2.00 2joeA1 ILE 39 HG12 -0.01 -0.01 -0.10 -0.04 1.49 1.33 2joeA1 ILE 39 HG13 0.00 0.10 -0.01 -0.04 1.21 1.27 2joeA1 ILE 39 HG23 -0.06 0.03 -0.10 -0.04 0.93 0.76 2joeA1 ILE 39 HD13 -0.04 -0.01 -0.03 -0.04 0.88 0.76 2joeA1 GLN 40 H 0.05 0.31 0.23 -0.55 8.47 8.51 2joeA1 GLN 40 HA 0.25 0.08 1.01 -0.75 4.36 4.95 2joeA1 GLN 40 HB2 0.07 0.01 0.21 -0.04 2.15 2.39 2joeA1 GLN 40 HB3 0.12 0.03 0.20 -0.04 2.02 2.33 2joeA1 GLN 40 HG2 0.05 0.20 0.11 -0.04 2.40 2.73 2joeA1 GLN 40 HG3 0.05 -0.03 0.07 -0.04 2.39 2.43 2joeA1 GLN 40 HE21 0.01 -0.06 -0.04 -0.04 6.97 6.84 2joeA1 GLN 40 HE22 0.04 0.01 0.02 -0.04 7.69 7.72 2joeA1 PHE 41 H 0.49 0.37 0.24 -0.55 8.34 8.88 2joeA1 PHE 41 HA 0.02 0.01 0.54 -0.75 4.62 4.43 2joeA1 PHE 41 HB2 0.04 0.10 0.12 -0.04 3.15 3.36 2joeA1 PHE 41 HB3 0.02 0.13 0.14 -0.04 3.06 3.31 2joeA1 PHE 41 HD2 0.03 -0.00 -0.48 -0.04 7.28 6.79 2joeA1 PHE 41 HE2 0.01 -0.15 -0.98 -0.04 7.38 6.22 2joeA1 PHE 41 HZ 0.05 -0.06 -0.36 -0.04 7.32 6.91 2joeA1 ALA 42 H 0.16 0.74 0.19 -0.55 8.40 8.94 2joeA1 ALA 42 HA 0.06 0.05 0.28 -0.75 4.34 3.98 2joeA1 ALA 42 HB3 0.07 0.06 0.11 -0.04 1.41 1.61 2joeA1 SER 43 H 0.05 0.75 -0.28 -0.55 8.46 8.44 2joeA1 SER 43 HA 0.01 0.08 0.41 -0.75 4.49 4.23 2joeA1 SER 43 HB2 0.02 0.08 0.07 -0.04 3.95 4.08 2joeA1 SER 43 HB3 0.01 0.11 0.10 -0.04 3.93 4.10 2joeA1 ILE 44 H -0.03 0.22 -0.25 -0.55 8.25 7.64 2joeA1 ILE 44 HA -0.05 0.17 0.49 -0.75 4.18 4.03 2joeA1 ILE 44 HB -0.13 0.08 0.02 -0.04 1.89 1.83 2joeA1 ILE 44 HG12 -0.13 -0.01 -0.11 -0.04 1.49 1.19 2joeA1 ILE 44 HG13 -0.10 0.07 0.03 -0.04 1.21 1.17 2joeA1 ILE 44 HG23 -0.29 -0.13 -0.04 -0.04 0.93 0.43 2joeA1 ILE 44 HD13 -0.25 -0.02 -0.08 -0.04 0.88 0.49 2joeA1 GLY 45 H -0.02 0.15 -0.82 -0.55 8.43 7.20 2joeA1 GLY 45 HA2 -0.00 0.12 0.24 -0.51 4.01 3.86 2joeA1 GLY 45 HA3 -0.02 0.21 0.73 -0.51 4.01 4.42 2joeA1 ALA 46 H -0.09 -0.01 -0.28 -0.55 8.40 7.48 2joeA1 ALA 46 HA -0.01 0.16 0.70 -0.75 4.34 4.44 2joeA1 ALA 46 HB3 -0.24 0.04 -0.16 -0.04 1.41 1.01 2joeA1 THR 47 H 0.08 0.17 0.18 -0.55 8.28 8.16 2joeA1 THR 47 HA 0.19 0.19 0.91 -0.75 4.39 4.92 2joeA1 THR 47 HB 0.06 0.06 0.03 -0.04 4.32 4.44 2joeA1 THR 47 HG23 0.05 -0.00 -0.02 -0.04 1.22 1.21 2joeA1 THR 48 H 0.17 0.01 0.12 -0.55 8.28 8.04 2joeA1 THR 48 HA 0.12 0.35 0.91 -0.75 4.39 5.01 2joeA1 THR 48 HB 0.06 0.17 -0.06 -0.04 4.32 4.45 2joeA1 THR 48 HG23 0.07 -0.12 0.03 -0.04 1.22 1.16 2joeA1 LYS 49 H 0.16 0.29 0.15 -0.55 8.42 8.46 2joeA1 LYS 49 HA 0.49 0.09 0.22 -0.75 4.32 4.37 2joeA1 LYS 49 HB2 0.60 0.06 -0.06 -0.04 1.87 2.43 2joeA1 LYS 49 HB3 0.27 0.10 -0.07 -0.04 1.79 2.04 2joeA1 LYS 49 HG2 0.10 -0.07 0.14 -0.04 1.46 1.59 2joeA1 LYS 49 HG3 0.17 -0.02 -0.09 -0.04 1.46 1.48 2joeA1 LYS 49 HD2 0.04 0.02 -0.01 -0.04 1.69 1.70 2joeA1 LYS 49 HD3 0.02 0.35 0.12 -0.04 1.68 2.12 2joeA1 LYS 49 HE2 -0.03 0.04 0.05 -0.04 2.99 3.02 2joeA1 LYS 49 HE3 0.01 -0.03 0.06 -0.04 2.99 2.99 2joeA1 GLU 50 H 0.12 0.08 -0.22 -0.55 8.60 8.04 2joeA1 GLU 50 HA 0.08 0.15 0.46 -0.75 4.29 4.22 2joeA1 GLU 50 HB2 0.06 0.06 0.09 -0.04 2.09 2.26 2joeA1 GLU 50 HB3 0.05 -0.08 0.07 -0.04 1.99 2.00 2joeA1 GLU 50 HG2 0.03 0.02 -0.27 -0.04 2.34 2.08 2joeA1 GLU 50 HG3 0.04 0.04 0.01 -0.04 2.34 2.38 2joeA1 ASP 51 H 0.06 0.04 -0.18 -0.55 8.40 7.77 2joeA1 ASP 51 HA -0.01 0.13 0.34 -0.75 4.63 4.34 2joeA1 ASP 51 HB2 0.03 -0.02 0.12 -0.04 2.71 2.81 2joeA1 ASP 51 HB3 0.03 -0.09 0.12 -0.04 2.70 2.71 2joeA1 ALA 52 H -0.01 0.34 -0.39 -0.55 8.40 7.80 2joeA1 ALA 52 HA -0.23 0.08 0.35 -0.75 4.34 3.78 2joeA1 ALA 52 HB3 -0.41 0.03 -0.06 -0.04 1.41 0.93 2joeA1 ALA 53 H -0.14 0.58 -0.13 -0.55 8.40 8.17 2joeA1 ALA 53 HA -0.27 -0.02 0.42 -0.75 4.34 3.72 2joeA1 ALA 53 HB3 -0.11 0.04 0.12 -0.04 1.41 1.43 2joeA1 LYS 54 H -0.06 0.47 -0.23 -0.55 8.42 8.06 2joeA1 LYS 54 HA -0.03 0.02 0.36 -0.75 4.32 3.92 2joeA1 LYS 54 HB2 -0.03 0.10 0.06 -0.04 1.87 1.96 2joeA1 LYS 54 HB3 -0.02 -0.00 0.07 -0.04 1.79 1.80 2joeA1 LYS 54 HG2 -0.01 -0.03 0.02 -0.04 1.46 1.41 2joeA1 LYS 54 HG3 -0.01 0.19 0.04 -0.04 1.46 1.65 2joeA1 LYS 54 HD2 -0.00 -0.05 -0.06 -0.04 1.69 1.54 2joeA1 LYS 54 HD3 -0.00 0.02 -0.01 -0.04 1.68 1.65 2joeA1 LYS 54 HE2 0.01 0.01 -0.02 -0.04 2.99 2.94 2joeA1 LYS 54 HE3 0.01 -0.06 -0.08 -0.04 2.99 2.82 2joeA1 THR 55 H -0.09 0.20 -0.79 -0.55 8.28 7.04 2joeA1 THR 55 HA -0.05 0.14 0.77 -0.75 4.39 4.50 2joeA1 THR 55 HB -0.12 0.08 0.11 -0.04 4.32 4.35 2joeA1 THR 55 HG23 -0.06 -0.00 -0.02 -0.04 1.22 1.09 2joeA1 LEU 56 H -0.12 0.33 0.07 -0.55 8.37 8.11 2joeA1 LEU 56 HA -0.06 0.09 0.43 -0.75 4.35 4.06 2joeA1 LEU 56 HB2 -0.18 -0.02 0.12 -0.04 1.64 1.52 2joeA1 LEU 56 HB3 -0.10 -0.07 -0.02 -0.04 1.64 1.40 2joeA1 LEU 56 HG -0.20 0.23 -0.03 -0.04 1.64 1.60 2joeA1 LEU 56 HD13 -0.26 -0.03 -0.16 -0.04 0.93 0.44 2joeA1 LEU 56 HD23 -0.10 0.00 -0.09 -0.04 0.89 0.67 2joeA1 GLU 57 H -0.07 0.73 0.15 -0.55 8.60 8.86 2joeA1 GLU 57 HA -0.01 -0.05 0.28 -0.75 4.29 3.75 2joeA1 GLU 57 HB2 -0.02 0.11 0.07 -0.04 2.09 2.22 2joeA1 GLU 57 HB3 -0.00 -0.04 -0.03 -0.04 1.99 1.88 2joeA1 GLU 57 HG2 -0.01 -0.07 0.05 -0.04 2.34 2.26 2joeA1 GLU 57 HG3 -0.05 0.17 0.11 -0.04 2.34 2.54 2joeA1 PRO 58 HA -0.00 0.02 0.34 -0.51 4.44 4.29 2joeA1 PRO 58 HB2 -0.01 0.10 -0.07 -0.04 2.28 2.26 2joeA1 PRO 58 HB3 -0.01 -0.00 0.03 -0.04 2.02 2.00 2joeA1 PRO 58 HG2 -0.02 0.19 -0.03 -0.04 2.03 2.13 2joeA1 PRO 58 HG3 -0.01 -0.02 0.03 -0.04 2.03 1.98 2joeA1 PRO 58 HD2 -0.03 0.04 -0.60 -0.04 3.68 3.04 2joeA1 PRO 58 HD3 -0.02 0.06 -0.02 -0.04 3.65 3.63 2joeA1 LEU 59 H -0.00 0.36 -0.47 -0.55 8.37 7.71 2joeA1 LEU 59 HA 0.01 0.12 0.53 -0.75 4.35 4.26 2joeA1 LEU 59 HB2 0.02 0.07 0.18 -0.04 1.64 1.87 2joeA1 LEU 59 HB3 0.05 -0.04 0.03 -0.04 1.64 1.64 2joeA1 LEU 59 HG -0.01 0.13 0.06 -0.04 1.64 1.78 2joeA1 LEU 59 HD13 -0.00 -0.02 0.01 -0.04 0.93 0.88 2joeA1 LEU 59 HD23 -0.00 0.00 -0.05 -0.04 0.89 0.80 2joeA1 SER 60 H 0.04 0.69 0.13 -0.55 8.46 8.77 2joeA1 SER 60 HA 0.22 0.02 0.40 -0.75 4.49 4.37 2joeA1 SER 60 HB2 0.03 0.05 -0.01 -0.04 3.95 3.99 2joeA1 SER 60 HB3 0.02 -0.07 0.03 -0.04 3.93 3.86 2joeA1 ALA 61 H 0.05 0.65 -0.33 -0.55 8.40 8.22 2joeA1 ALA 61 HA 0.06 -0.01 0.46 -0.75 4.34 4.10 2joeA1 ALA 61 HB3 0.02 0.01 0.02 -0.04 1.41 1.43 2joeA1 LYS 62 H 0.06 0.39 -0.65 -0.55 8.42 7.66 2joeA1 LYS 62 HA -0.04 0.06 0.49 -0.75 4.32 4.08 2joeA1 LYS 62 HB2 -0.12 0.27 0.18 -0.04 1.87 2.15 2joeA1 LYS 62 HB3 -0.19 -0.11 -0.01 -0.04 1.79 1.44 2joeA1 LYS 62 HG2 -0.05 -0.07 0.07 -0.04 1.46 1.37 2joeA1 LYS 62 HG3 -0.03 0.18 0.21 -0.04 1.46 1.78 2joeA1 LYS 62 HD2 -0.06 -0.01 0.13 -0.04 1.69 1.70 2joeA1 LYS 62 HD3 -0.09 0.04 0.10 -0.04 1.68 1.69 2joeA1 LYS 62 HE2 -0.03 -0.07 0.04 -0.04 2.99 2.88 2joeA1 LYS 62 HE3 -0.02 -0.04 0.02 -0.04 2.99 2.90 2joeA1 TYR 63 H 0.19 0.29 -0.27 -0.55 8.29 7.96 2joeA1 TYR 63 HA -0.00 -0.02 0.42 -0.75 4.56 4.19 2joeA1 TYR 63 HB2 -0.00 0.19 0.08 -0.04 3.06 3.29 2joeA1 TYR 63 HB3 -0.00 -0.04 -0.11 -0.04 2.98 2.79 2joeA1 TYR 63 HD2 -0.00 0.04 0.01 -0.04 7.15 7.16 2joeA1 TYR 63 HE2 0.01 -0.01 -0.10 -0.04 6.85 6.71 2joeA1 LYS 64 H 0.14 0.19 -0.13 -0.55 8.42 8.06 2joeA1 LYS 64 HA 0.05 0.01 0.35 -0.75 4.32 3.97 2joeA1 LYS 64 HB2 0.02 0.42 -0.18 -0.04 1.87 2.09 2joeA1 LYS 64 HB3 0.01 -0.17 -0.15 -0.04 1.79 1.44 2joeA1 LYS 64 HG2 0.01 -0.03 -0.07 -0.04 1.46 1.33 2joeA1 LYS 64 HG3 0.02 -0.03 0.02 -0.04 1.46 1.42 2joeA1 LYS 64 HD2 0.01 0.13 0.01 -0.04 1.69 1.79 2joeA1 LYS 64 HD3 0.00 -0.03 -0.03 -0.04 1.68 1.58 2joeA1 LYS 64 HE2 0.00 -0.03 -0.02 -0.04 2.99 2.90 2joeA1 LYS 64 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 2joeA1 ASN 65 H 0.02 0.17 0.18 -0.55 8.53 8.35 2joeA1 ASN 65 HA 0.02 0.18 0.73 -0.75 4.76 4.94 2joeA1 ASN 65 HB2 0.01 0.01 -0.16 -0.04 2.88 2.70 2joeA1 ASN 65 HB3 0.00 -0.02 0.13 -0.04 2.79 2.86 2joeA1 ASN 65 HD21 0.01 0.08 0.09 -0.04 7.03 7.17 2joeA1 ASN 65 HD22 0.01 -0.06 0.04 -0.04 7.74 7.68 2joeA1 ILE 66 H 0.03 0.74 0.28 -0.55 8.25 8.74 2joeA1 ILE 66 HA -0.02 0.04 0.62 -0.75 4.18 4.06 2joeA1 ILE 66 HB 0.01 -0.09 0.14 -0.04 1.89 1.91 2joeA1 ILE 66 HG12 -0.04 -0.06 0.12 -0.04 1.49 1.47 2joeA1 ILE 66 HG13 -0.01 0.54 0.32 -0.04 1.21 2.01 2joeA1 ILE 66 HG23 -0.06 -0.08 0.08 -0.04 0.93 0.83 2joeA1 ILE 66 HD13 -0.11 -0.01 -0.02 -0.04 0.88 0.69 2joeA1 ALA 67 H 0.01 0.15 -0.10 -0.55 8.40 7.91 2joeA1 ALA 67 HA -0.02 0.25 0.45 -0.75 4.34 4.28 2joeA1 ALA 67 HB3 -0.04 -0.02 -0.19 -0.04 1.41 1.12 2joeA1 GLY 68 H -0.01 0.15 0.06 -0.55 8.43 8.09 2joeA1 GLY 68 HA2 0.01 0.21 0.62 -0.51 4.01 4.34 2joeA1 GLY 68 HA3 0.00 -0.01 0.43 -0.51 4.01 3.93 2joeA1 VAL 69 H 0.03 0.65 -0.56 -0.55 8.24 7.81 2joeA1 VAL 69 HA 0.02 0.34 0.88 -0.75 4.13 4.62 2joeA1 VAL 69 HB 0.19 0.03 -0.10 -0.04 2.12 2.19 2joeA1 VAL 69 HG13 0.12 -0.04 -0.10 -0.04 0.97 0.91 2joeA1 VAL 69 HG23 0.10 0.04 -0.05 -0.04 0.95 1.00 2joeA1 GLU 70 H -0.03 0.69 0.35 -0.55 8.60 9.06 2joeA1 GLU 70 HA -0.02 0.16 0.74 -0.75 4.29 4.41 2joeA1 GLU 70 HB2 -0.03 -0.06 0.14 -0.04 2.09 2.09 2joeA1 GLU 70 HB3 -0.03 0.01 -0.02 -0.04 1.99 1.91 2joeA1 GLU 70 HG2 -0.01 0.11 -0.08 -0.04 2.34 2.32 2joeA1 GLU 70 HG3 -0.01 -0.02 -0.03 -0.04 2.34 2.24 2joeA1 GLU 71 H -0.04 0.23 0.12 -0.55 8.60 8.36 2joeA1 GLU 71 HA -0.15 0.19 0.94 -0.75 4.29 4.52 2joeA1 GLU 71 HB2 -0.05 -0.06 0.02 -0.04 2.09 1.97 2joeA1 GLU 71 HB3 -0.20 0.02 -0.00 -0.04 1.99 1.77 2joeA1 GLU 71 HG2 0.04 0.18 0.06 -0.04 2.34 2.57 2joeA1 GLU 71 HG3 -0.02 0.05 -0.00 -0.04 2.34 2.33 2joeA1 LYS 72 H -0.06 0.72 0.07 -0.55 8.42 8.60 2joeA1 LYS 72 HA 0.00 0.17 0.95 -0.75 4.32 4.68 2joeA1 LYS 72 HB2 -0.02 0.08 0.23 -0.04 1.87 2.12 2joeA1 LYS 72 HB3 0.00 -0.02 0.02 -0.04 1.79 1.75 2joeA1 LYS 72 HG2 -0.01 -0.02 -0.04 -0.04 1.46 1.35 2joeA1 LYS 72 HG3 -0.01 0.04 -0.07 -0.04 1.46 1.38 2joeA1 LYS 72 HD2 -0.03 -0.16 -0.53 -0.04 1.69 0.92 2joeA1 LYS 72 HD3 -0.03 0.10 -0.15 -0.04 1.68 1.56 2joeA1 LYS 72 HE2 -0.02 -0.03 -0.11 -0.04 2.99 2.79 2joeA1 LYS 72 HE3 -0.01 0.00 -0.08 -0.04 2.99 2.86 2joeA1 LEU 73 H 0.04 0.27 0.01 -0.55 8.37 8.14 2joeA1 LEU 73 HA 0.06 0.11 0.67 -0.75 4.35 4.43 2joeA1 LEU 73 HB2 0.16 0.02 0.16 -0.04 1.64 1.94 2joeA1 LEU 73 HB3 0.11 -0.02 -0.05 -0.04 1.64 1.64 2joeA1 LEU 73 HG 0.01 0.02 -0.13 -0.04 1.64 1.50 2joeA1 LEU 73 HD13 -0.04 -0.00 -0.08 -0.04 0.93 0.77 2joeA1 LEU 73 HD23 -0.04 0.00 -0.13 -0.04 0.89 0.68 2joeA1 THR 74 H 0.08 0.76 0.25 -0.55 8.28 8.83 2joeA1 THR 74 HA 0.01 0.16 0.93 -0.75 4.39 4.74 2joeA1 THR 74 HB -0.01 -0.03 0.04 -0.04 4.32 4.28 2joeA1 THR 74 HG23 0.01 0.02 -0.09 -0.04 1.22 1.12 2joeA1 TYR 75 H -0.21 0.33 0.11 -0.55 8.29 7.97 2joeA1 TYR 75 HA -0.23 0.21 1.03 -0.75 4.56 4.81 2joeA1 TYR 75 HB2 0.10 -0.02 -0.12 -0.04 3.06 2.99 2joeA1 TYR 75 HB3 0.00 -0.04 -0.20 -0.04 2.98 2.70 2joeA1 TYR 75 HD2 0.04 -0.07 -0.36 -0.04 7.15 6.71 2joeA1 TYR 75 HE2 0.01 0.02 -0.05 -0.04 6.85 6.79 2joeA1 THR 76 H -0.25 0.23 0.21 -0.55 8.28 7.92 2joeA1 THR 76 HA -0.16 0.25 0.93 -0.75 4.39 4.65 2joeA1 THR 76 HB -0.11 0.06 0.06 -0.04 4.32 4.29 2joeA1 THR 76 HG23 -0.13 0.03 -0.03 -0.04 1.22 1.05 2joeA1 ASP 77 H -0.23 -0.13 0.25 -0.55 8.40 7.74 2joeA1 ASP 77 HA -0.32 0.02 0.40 -0.75 4.63 3.98 2joeA1 ASP 77 HB2 -0.18 0.01 0.12 -0.04 2.71 2.62 2joeA1 ASP 77 HB3 -0.12 0.17 -0.19 -0.04 2.70 2.52 2joeA1 THR 78 H -0.20 -0.04 0.24 -0.55 8.28 7.73 2joeA1 THR 78 HA -0.26 0.21 0.63 -0.75 4.39 4.21 2joeA1 THR 78 HB 0.18 -0.02 0.13 -0.04 4.32 4.57 2joeA1 THR 78 HG23 0.05 0.02 0.03 -0.04 1.22 1.28 2joeA1 TYR 79 H -0.12 -0.07 0.16 -0.55 8.29 7.70 2joeA1 TYR 79 HA 0.42 0.17 0.83 -0.75 4.56 5.23 2joeA1 TYR 79 HB2 0.11 0.18 0.01 -0.04 3.06 3.32 2joeA1 TYR 79 HB3 0.08 0.03 -0.21 -0.04 2.98 2.84 2joeA1 TYR 79 HD2 0.04 -0.03 -0.16 -0.04 7.15 6.96 2joeA1 TYR 79 HE2 0.01 0.02 -0.03 -0.04 6.85 6.82 2joeA1 ALA 80 H 0.29 0.90 0.23 -0.55 8.40 9.28 2joeA1 ALA 80 HA 0.09 0.19 0.96 -0.75 4.34 4.83 2joeA1 ALA 80 HB3 -0.01 -0.01 -0.09 -0.04 1.41 1.26 2joeA1 GLN 81 H 0.08 0.82 0.26 -0.55 8.47 9.09 2joeA1 GLN 81 HA 0.12 0.18 0.93 -0.75 4.36 4.84 2joeA1 GLN 81 HB2 0.38 -0.03 0.08 -0.04 2.15 2.53 2joeA1 GLN 81 HB3 0.13 -0.02 0.21 -0.04 2.02 2.29 2joeA1 GLN 81 HG2 0.10 -0.02 -0.14 -0.04 2.40 2.30 2joeA1 GLN 81 HG3 0.11 -0.00 -0.07 -0.04 2.39 2.39 2joeA1 GLN 81 HE21 0.04 0.00 -0.08 -0.04 6.97 6.90 2joeA1 GLN 81 HE22 0.01 -0.03 -0.13 -0.04 7.69 7.49 2joeA1 GLU 82 H 0.03 0.76 0.30 -0.55 8.60 9.14 2joeA1 GLU 82 HA 0.00 0.18 0.83 -0.75 4.29 4.55 2joeA1 GLU 82 HB2 -0.02 -0.02 0.04 -0.04 2.09 2.05 2joeA1 GLU 82 HB3 -0.02 -0.00 0.27 -0.04 1.99 2.20 2joeA1 GLU 82 HG2 -0.08 0.00 -0.22 -0.04 2.34 2.00 2joeA1 GLU 82 HG3 -0.05 -0.03 -0.17 -0.04 2.34 2.05 2joeA1 ASN 83 H -0.00 0.71 0.23 -0.55 8.53 8.92 2joeA1 ASN 83 HA -0.03 -0.00 0.69 -0.75 4.76 4.66 2joeA1 ASN 83 HB2 -0.00 0.01 0.08 -0.04 2.88 2.92 2joeA1 ASN 83 HB3 -0.02 -0.04 0.20 -0.04 2.79 2.90 2joeA1 ASN 83 HD21 -0.02 0.00 -0.05 -0.04 7.03 6.92 2joeA1 ASN 83 HD22 -0.01 -0.01 -0.02 -0.04 7.74 7.66 2joeA1 VAL 84 H -0.07 0.43 0.08 -0.55 8.24 8.13 2joeA1 VAL 84 HA -0.16 0.33 0.98 -0.75 4.13 4.53 2joeA1 VAL 84 HB -0.11 0.00 0.24 -0.04 2.12 2.22 2joeA1 VAL 84 HG13 -0.37 -0.01 -0.08 -0.04 0.97 0.47 2joeA1 VAL 84 HG23 -0.21 0.04 -0.06 -0.04 0.95 0.67 2joeA1 THR 85 H -0.11 0.65 0.26 -0.55 8.28 8.53 2joeA1 THR 85 HA -0.01 0.20 0.79 -0.75 4.39 4.62 2joeA1 THR 85 HB -0.02 -0.06 0.21 -0.04 4.32 4.40 2joeA1 THR 85 HG23 0.00 -0.00 -0.15 -0.04 1.22 1.03 2joeA1 ILE 86 H 0.02 0.79 0.18 -0.55 8.25 8.69 2joeA1 ILE 86 HA 0.04 0.10 0.77 -0.75 4.18 4.33 2joeA1 ILE 86 HB 0.08 -0.04 0.15 -0.04 1.89 2.04 2joeA1 ILE 86 HG12 0.18 0.02 -0.09 -0.04 1.49 1.55 2joeA1 ILE 86 HG13 0.05 0.00 -0.07 -0.04 1.21 1.15 2joeA1 ILE 86 HG23 0.07 -0.00 -0.24 -0.04 0.93 0.72 2joeA1 ILE 86 HD13 0.20 0.00 -0.06 -0.04 0.88 0.99 2joeA1 ASP 87 H 0.02 0.26 -0.11 -0.55 8.40 8.02 2joeA1 ASP 87 HA 0.03 0.19 0.85 -0.75 4.63 4.95 2joeA1 ASP 87 HB2 0.01 0.21 0.17 -0.04 2.71 3.06 2joeA1 ASP 87 HB3 0.00 -0.26 0.24 -0.04 2.70 2.64 2joeA1 MET 88 H 0.04 0.91 0.30 -0.55 8.47 9.18 2joeA1 MET 88 HA -0.00 0.04 0.50 -0.75 4.52 4.30 2joeA1 MET 88 HB2 0.08 0.07 0.09 -0.04 2.15 2.35 2joeA1 MET 88 HB3 0.10 0.04 0.21 -0.04 2.03 2.34 2joeA1 MET 88 HG2 0.09 -0.05 -0.18 -0.04 2.63 2.45 2joeA1 MET 88 HG3 0.08 0.00 -0.31 -0.04 2.56 2.29 2joeA1 MET 88 HE3 0.08 -0.02 -0.16 -0.04 2.10 1.96 2joeA1 GLU 89 H 0.01 0.06 -0.49 -0.55 8.60 7.63 2joeA1 GLU 89 HA 0.02 0.29 0.97 -0.75 4.29 4.82 2joeA1 GLU 89 HB2 0.01 -0.03 0.03 -0.04 2.09 2.06 2joeA1 GLU 89 HB3 0.01 0.04 0.16 -0.04 1.99 2.16 2joeA1 GLU 89 HG2 0.03 0.09 -0.04 -0.04 2.34 2.38 2joeA1 GLU 89 HG3 0.03 -0.03 -0.08 -0.04 2.34 2.22 2joeA1 LYS 90 H -0.03 0.07 -0.05 -0.55 8.42 7.86 2joeA1 LYS 90 HA -0.03 0.23 0.63 -0.75 4.32 4.39 2joeA1 LYS 90 HB2 -0.01 0.04 -0.19 -0.04 1.87 1.66 2joeA1 LYS 90 HB3 -0.03 -0.21 0.07 -0.04 1.79 1.58 2joeA1 LYS 90 HG2 -0.03 0.08 0.23 -0.04 1.46 1.69 2joeA1 LYS 90 HG3 -0.02 0.06 0.12 -0.04 1.46 1.58 2joeA1 LYS 90 HD2 -0.01 -0.01 -0.02 -0.04 1.69 1.61 2joeA1 LYS 90 HD3 -0.01 -0.13 -0.03 -0.04 1.68 1.47 2joeA1 LYS 90 HE2 -0.01 0.00 -0.02 -0.04 2.99 2.92 2joeA1 LYS 90 HE3 -0.01 0.07 0.02 -0.04 2.99 3.03 2joeA1 VAL 91 H -0.12 0.03 -0.06 -0.55 8.24 7.54 2joeA1 VAL 91 HA -0.19 -0.01 0.20 -0.75 4.13 3.38 2joeA1 VAL 91 HB -0.94 0.00 -0.19 -0.04 2.12 0.96 2joeA1 VAL 91 HG13 -0.12 0.09 -0.09 -0.04 0.97 0.81 2joeA1 VAL 91 HG23 -0.28 -0.03 0.01 -0.04 0.95 0.61 2joeA1 ASP 92 H -0.19 0.17 0.13 -0.55 8.40 7.96 2joeA1 ASP 92 HA -0.16 0.19 0.99 -0.75 4.63 4.90 2joeA1 ASP 92 HB2 -0.07 0.24 0.21 -0.04 2.71 3.05 2joeA1 ASP 92 HB3 -0.07 -0.03 0.32 -0.04 2.70 2.87 2joeA1 PHE 93 H -0.05 0.32 0.08 -0.55 8.34 8.14 2joeA1 PHE 93 HA -0.00 0.06 0.39 -0.75 4.62 4.32 2joeA1 PHE 93 HB2 0.00 0.04 0.08 -0.04 3.15 3.23 2joeA1 PHE 93 HB3 -0.00 0.10 0.15 -0.04 3.06 3.27 2joeA1 PHE 93 HD2 0.01 0.00 -0.02 -0.04 7.28 7.22 2joeA1 PHE 93 HE2 0.01 -0.01 -0.05 -0.04 7.38 7.29 2joeA1 PHE 93 HZ 0.01 -0.07 0.03 -0.04 7.32 7.25 2joeA1 LYS 94 H 0.06 0.03 -0.28 -0.55 8.42 7.68 2joeA1 LYS 94 HA 0.05 0.16 0.50 -0.75 4.32 4.27 2joeA1 LYS 94 HB2 0.01 -0.07 0.11 -0.04 1.87 1.88 2joeA1 LYS 94 HB3 0.02 0.07 0.01 -0.04 1.79 1.85 2joeA1 LYS 94 HG2 0.04 0.06 0.03 -0.04 1.46 1.55 2joeA1 LYS 94 HG3 0.05 -0.08 0.07 -0.04 1.46 1.46 2joeA1 LYS 94 HD2 0.01 -0.00 0.05 -0.04 1.69 1.71 2joeA1 LYS 94 HD3 0.01 0.03 0.02 -0.04 1.68 1.70 2joeA1 LYS 94 HE2 0.02 0.01 0.02 -0.04 2.99 3.00 2joeA1 LYS 94 HE3 0.03 -0.01 0.04 -0.04 2.99 3.01 2joeA1 ALA 95 H -0.00 0.11 -0.07 -0.55 8.40 7.89 2joeA1 ALA 95 HA -0.02 0.14 0.42 -0.75 4.34 4.13 2joeA1 ALA 95 HB3 -0.04 0.04 0.09 -0.04 1.41 1.47 2joeA1 LEU 96 H -0.00 0.29 -0.22 -0.55 8.37 7.89 2joeA1 LEU 96 HA -0.05 -0.01 0.28 -0.75 4.35 3.81 2joeA1 LEU 96 HB2 -0.02 0.16 0.10 -0.04 1.64 1.84 2joeA1 LEU 96 HB3 0.15 0.11 0.05 -0.04 1.64 1.90 2joeA1 LEU 96 HG 0.04 -0.15 0.03 -0.04 1.64 1.52 2joeA1 LEU 96 HD13 0.10 -0.00 -0.10 -0.04 0.93 0.88 2joeA1 LEU 96 HD23 0.17 0.02 -0.28 -0.04 0.89 0.76 2joeA1 GLN 97 H 0.04 0.35 -0.63 -0.55 8.47 7.68 2joeA1 GLN 97 HA 0.03 0.06 0.37 -0.75 4.36 4.07 2joeA1 GLN 97 HB2 0.02 0.19 0.06 -0.04 2.15 2.38 2joeA1 GLN 97 HB3 0.01 -0.05 0.05 -0.04 2.02 1.99 2joeA1 GLN 97 HG2 0.07 0.32 0.10 -0.04 2.40 2.85 2joeA1 GLN 97 HG3 0.03 -0.05 0.04 -0.04 2.39 2.36 2joeA1 GLN 97 HE21 0.08 -0.10 -0.20 -0.04 6.97 6.71 2joeA1 GLN 97 HE22 0.02 0.04 -0.11 -0.04 7.69 7.60 2joeA1 GLY 98 H -0.02 0.54 -0.38 -0.55 8.43 8.03 2joeA1 GLY 98 HA2 -0.02 0.16 0.82 -0.51 4.01 4.46 2joeA1 GLY 98 HA3 -0.03 -0.00 0.30 -0.51 4.01 3.78 2joeA1 ILE 99 H -0.06 0.23 -0.36 -0.55 8.25 7.51 2joeA1 ILE 99 HA -0.16 0.24 0.83 -0.75 4.18 4.33 2joeA1 ILE 99 HB -0.22 -0.25 0.19 -0.04 1.89 1.56 2joeA1 ILE 99 HG12 -0.12 0.33 -0.25 -0.04 1.49 1.41 2joeA1 ILE 99 HG13 -0.21 -0.05 -0.22 -0.04 1.21 0.68 2joeA1 ILE 99 HG23 -0.89 -0.00 -0.19 -0.04 0.93 -0.20 2joeA1 ILE 99 HD13 -0.16 0.01 -0.22 -0.04 0.88 0.47 2joeA1 SER 100 H -0.08 0.17 0.16 -0.55 8.46 8.16 2joeA1 SER 100 HA 0.05 0.19 0.63 -0.75 4.49 4.60 2joeA1 SER 100 HB2 0.08 0.01 -0.06 -0.04 3.95 3.94 2joeA1 SER 100 HB3 0.12 -0.03 0.02 -0.04 3.93 4.00 2joeA1 GLY 101 H 0.01 0.41 -0.04 -0.55 8.43 8.26 2joeA1 GLY 101 HA2 0.02 0.19 0.32 -0.51 4.01 4.02 2joeA1 GLY 101 HA3 0.02 0.09 0.38 -0.51 4.01 4.00 2joeA1 ILE 102 H 0.05 0.69 0.07 -0.55 8.25 8.51 2joeA1 ILE 102 HA 0.06 0.05 0.25 -0.75 4.18 3.78 2joeA1 ILE 102 HB 0.04 0.15 0.10 -0.04 1.89 2.14 2joeA1 ILE 102 HG12 0.09 0.04 -0.14 -0.04 1.49 1.44 2joeA1 ILE 102 HG13 0.08 -0.07 -0.67 -0.04 1.21 0.50 2joeA1 ILE 102 HG23 0.03 -0.03 0.04 -0.04 0.93 0.93 2joeA1 ILE 102 HD13 0.10 -0.00 -0.14 -0.04 0.88 0.80 2joeA1 ASN 103 H 0.03 0.17 -0.23 -0.55 8.53 7.95 2joeA1 ASN 103 HA -0.00 0.11 0.08 -0.75 4.76 4.19 2joeA1 ASN 103 HB2 -0.00 0.01 0.09 -0.04 2.88 2.94 2joeA1 ASN 103 HB3 0.00 0.07 -0.06 -0.04 2.79 2.76 2joeA1 ASN 103 HD21 0.02 0.04 -0.03 -0.04 7.03 7.01 2joeA1 ASN 103 HD22 0.01 0.06 -0.03 -0.04 7.74 7.74 2joeA1 VAL 104 H -0.00 0.21 -1.02 -0.55 8.24 6.88 2joeA1 VAL 104 HA -0.04 0.16 0.57 -0.75 4.13 4.07 2joeA1 VAL 104 HB -0.04 -0.07 -0.01 -0.04 2.12 1.95 2joeA1 VAL 104 HG13 -0.11 0.05 -0.09 -0.04 0.97 0.78 2joeA1 VAL 104 HG23 -0.00 -0.01 -0.10 -0.04 0.95 0.80 2joeA1 SER 105 H -0.03 0.27 0.00 -0.55 8.46 8.16 2joeA1 SER 105 HA -0.04 0.21 0.63 -0.75 4.49 4.54 2joeA1 SER 105 HB2 -0.05 0.20 -0.08 -0.04 3.95 3.97 2joeA1 SER 105 HB3 -0.05 -0.07 0.08 -0.04 3.93 3.85 2joeA1 ALA 106 H -0.04 0.29 0.04 -0.55 8.40 8.15 2joeA1 ALA 106 HA -0.04 0.15 0.39 -0.75 4.34 4.09 2joeA1 ALA 106 HB3 -0.03 0.05 0.05 -0.04 1.41 1.44 2joeA1 GLU 107 H -0.05 0.06 -0.29 -0.55 8.60 7.78 2joeA1 GLU 107 HA -0.06 0.14 0.32 -0.75 4.29 3.94 2joeA1 GLU 107 HB2 -0.05 -0.03 -0.02 -0.04 2.09 1.95 2joeA1 GLU 107 HB3 -0.05 0.07 0.00 -0.04 1.99 1.97 2joeA1 GLU 107 HG2 -0.04 -0.09 0.03 -0.04 2.34 2.20 2joeA1 GLU 107 HG3 -0.04 0.06 -0.00 -0.04 2.34 2.32 2joeA1 ASP 108 H -0.07 0.13 -0.41 -0.55 8.40 7.50 2joeA1 ASP 108 HA -0.09 0.13 0.36 -0.75 4.63 4.27 2joeA1 ASP 108 HB2 -0.07 -0.03 -0.00 -0.04 2.71 2.57 2joeA1 ASP 108 HB3 -0.06 0.14 0.13 -0.04 2.70 2.87 2joeA1 ALA 109 H -0.08 0.43 0.00 -0.55 8.40 8.21 2joeA1 ALA 109 HA -0.10 -0.02 0.18 -0.75 4.34 3.64 2joeA1 ALA 109 HB3 -0.01 0.04 0.05 -0.04 1.41 1.45 2joeA1 LYS 110 H -0.15 0.27 -0.38 -0.55 8.42 7.61 2joeA1 LYS 110 HA -0.17 0.12 0.51 -0.75 4.32 4.03 2joeA1 LYS 110 HB2 -0.09 0.13 0.09 -0.04 1.87 1.95 2joeA1 LYS 110 HB3 -0.07 -0.04 -0.01 -0.04 1.79 1.63 2joeA1 LYS 110 HG2 -0.03 0.01 -0.03 -0.04 1.46 1.37 2joeA1 LYS 110 HG3 -0.05 -0.03 0.05 -0.04 1.46 1.38 2joeA1 LYS 110 HD2 -0.04 -0.01 -0.03 -0.04 1.69 1.57 2joeA1 LYS 110 HD3 -0.03 -0.02 -0.02 -0.04 1.68 1.58 2joeA1 LYS 110 HE2 -0.02 -0.06 0.01 -0.04 2.99 2.87 2joeA1 LYS 110 HE3 -0.02 -0.02 -0.02 -0.04 2.99 2.89 2joeA1 LYS 111 H -0.23 0.21 -0.27 -0.55 8.42 7.57 2joeA1 LYS 111 HA -0.15 0.10 0.50 -0.75 4.32 4.01 2joeA1 LYS 111 HB2 -0.12 0.32 0.15 -0.04 1.87 2.18 2joeA1 LYS 111 HB3 -0.08 -0.06 0.12 -0.04 1.79 1.73 2joeA1 LYS 111 HG2 -0.06 -0.02 -0.01 -0.04 1.46 1.33 2joeA1 LYS 111 HG3 -0.09 -0.07 -0.03 -0.04 1.46 1.23 2joeA1 LYS 111 HD2 -0.06 0.00 0.08 -0.04 1.69 1.67 2joeA1 LYS 111 HD3 -0.05 -0.02 0.03 -0.04 1.68 1.59 2joeA1 LYS 111 HE2 -0.03 0.01 -0.01 -0.04 2.99 2.91 2joeA1 LYS 111 HE3 -0.04 -0.02 -0.03 -0.04 2.99 2.86 2joeA1 GLY 112 H -0.57 0.15 -0.44 -0.55 8.43 7.02 2joeA1 GLY 112 HA2 -0.60 -0.07 0.29 -0.51 4.01 3.11 2joeA1 GLY 112 HA3 -0.10 0.21 0.86 -0.51 4.01 4.47 2joeA1 ILE 113 H 0.07 0.10 0.08 -0.55 8.25 7.95 2joeA1 ILE 113 HA -0.05 -0.03 0.33 -0.75 4.18 3.68 2joeA1 ILE 113 HB 0.08 0.03 0.08 -0.04 1.89 2.03 2joeA1 ILE 113 HG12 0.20 0.02 0.06 -0.04 1.49 1.72 2joeA1 ILE 113 HG13 0.11 -0.02 -0.05 -0.04 1.21 1.21 2joeA1 ILE 113 HG23 -0.04 -0.02 -0.12 -0.04 0.93 0.71 2joeA1 ILE 113 HD13 -0.01 0.06 -0.24 -0.04 0.88 0.64 2joeA1 THR 114 H -0.04 0.07 0.31 -0.55 8.28 8.08 2joeA1 THR 114 HA 0.02 0.24 1.04 -0.75 4.39 4.93 2joeA1 THR 114 HB -0.02 -0.20 0.12 -0.04 4.32 4.17 2joeA1 THR 114 HG23 0.00 -0.02 0.14 -0.04 1.22 1.31 2joeA1 MET 115 H 0.01 0.81 0.32 -0.55 8.47 9.07 2joeA1 MET 115 HA -0.07 0.03 0.27 -0.75 4.52 4.00 2joeA1 MET 115 HB2 -0.03 0.00 -0.23 -0.04 2.15 1.85 2joeA1 MET 115 HB3 -0.05 0.01 0.10 -0.04 2.03 2.05 2joeA1 MET 115 HG2 -0.46 0.10 -0.09 -0.04 2.63 2.15 2joeA1 MET 115 HG3 -0.20 -0.02 -0.17 -0.04 2.56 2.12 2joeA1 MET 115 HE3 -0.44 0.01 -0.06 -0.04 2.10 1.57 2joeA1 ALA 116 H -0.03 0.17 -0.07 -0.55 8.40 7.92 2joeA1 ALA 116 HA -0.04 0.10 0.41 -0.75 4.34 4.05 2joeA1 ALA 116 HB3 -0.02 0.03 0.06 -0.04 1.41 1.43 2joeA1 GLN 117 H -0.04 0.04 -0.44 -0.55 8.47 7.49 2joeA1 GLN 117 HA -0.05 0.10 0.50 -0.75 4.36 4.15 2joeA1 GLN 117 HB2 -0.05 -0.02 0.27 -0.04 2.15 2.30 2joeA1 GLN 117 HB3 -0.06 -0.01 0.02 -0.04 2.02 1.92 2joeA1 GLN 117 HG2 -0.05 -0.02 -0.06 -0.04 2.40 2.22 2joeA1 GLN 117 HG3 -0.04 -0.03 -0.04 -0.04 2.39 2.24 2joeA1 GLN 117 HE21 -0.07 -0.21 0.09 -0.04 6.97 6.73 2joeA1 GLN 117 HE22 -0.09 0.63 0.03 -0.04 7.69 8.23 2joeA1 MET 118 H -0.08 0.65 0.11 -0.55 8.47 8.60 2joeA1 MET 118 HA -0.14 -0.01 0.26 -0.75 4.52 3.87 2joeA1 MET 118 HB2 -0.19 -0.01 0.02 -0.04 2.15 1.92 2joeA1 MET 118 HB3 -0.17 0.05 0.04 -0.04 2.03 1.91 2joeA1 MET 118 HG2 -1.13 0.03 -0.11 -0.04 2.63 1.38 2joeA1 MET 118 HG3 -0.44 -0.02 -0.09 -0.04 2.56 1.97 2joeA1 MET 118 HE3 -0.11 -0.01 -0.05 -0.04 2.10 1.89 2joeA1 GLU 119 H -0.07 0.56 -0.35 -0.55 8.60 8.19 2joeA1 GLU 119 HA -0.00 0.02 0.41 -0.75 4.29 3.97 2joeA1 GLU 119 HB2 -0.05 0.19 0.17 -0.04 2.09 2.36 2joeA1 GLU 119 HB3 -0.03 0.01 0.01 -0.04 1.99 1.94 2joeA1 GLU 119 HG2 -0.02 -0.03 0.01 -0.04 2.34 2.26 2joeA1 GLU 119 HG3 -0.05 -0.01 -0.02 -0.04 2.34 2.22 2joeA1 LEU 120 H -0.05 0.49 0.03 -0.55 8.37 8.29 2joeA1 LEU 120 HA -0.05 0.03 0.34 -0.75 4.35 3.92 2joeA1 LEU 120 HB2 -0.05 0.10 0.20 -0.04 1.64 1.85 2joeA1 LEU 120 HB3 -0.05 -0.03 0.08 -0.04 1.64 1.60 2joeA1 LEU 120 HG -0.04 0.08 0.17 -0.04 1.64 1.82 2joeA1 LEU 120 HD13 -0.03 -0.01 0.02 -0.04 0.93 0.87 2joeA1 LEU 120 HD23 -0.03 -0.01 0.02 -0.04 0.89 0.83 2joeA1 VAL 121 H -0.07 0.66 -0.35 -0.55 8.24 7.92 2joeA1 VAL 121 HA -0.09 0.08 0.37 -0.75 4.13 3.73 2joeA1 VAL 121 HB -0.08 0.13 -0.16 -0.04 2.12 1.96 2joeA1 VAL 121 HG13 -0.07 -0.01 -0.20 -0.04 0.97 0.64 2joeA1 VAL 121 HG23 -0.06 -0.02 -0.06 -0.04 0.95 0.77 2joeA1 MET 122 H -0.10 0.67 -0.04 -0.55 8.47 8.44 2joeA1 MET 122 HA -0.19 0.04 0.59 -0.75 4.52 4.20 2joeA1 MET 122 HB2 -0.10 0.22 0.19 -0.04 2.15 2.42 2joeA1 MET 122 HB3 -0.26 -0.07 -0.00 -0.04 2.03 1.66 2joeA1 MET 122 HG2 -0.14 0.01 0.06 -0.04 2.63 2.52 2joeA1 MET 122 HG3 -0.16 -0.05 -0.01 -0.04 2.56 2.30 2joeA1 MET 122 HE3 0.15 -0.01 -0.06 -0.04 2.10 2.14 2joeA1 LYS 123 H -0.09 0.53 -0.15 -0.55 8.42 8.16 2joeA1 LYS 123 HA -0.09 0.11 0.63 -0.75 4.32 4.22 2joeA1 LYS 123 HB2 -0.06 0.09 0.15 -0.04 1.87 2.01 2joeA1 LYS 123 HB3 -0.06 -0.00 -0.01 -0.04 1.79 1.68 2joeA1 LYS 123 HG2 -0.03 -0.04 0.00 -0.04 1.46 1.35 2joeA1 LYS 123 HG3 -0.03 0.00 0.06 -0.04 1.46 1.45 2joeA1 LYS 123 HD2 -0.03 -0.07 -0.08 -0.04 1.69 1.46 2joeA1 LYS 123 HD3 -0.02 0.21 0.04 -0.04 1.68 1.87 2joeA1 LYS 123 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.92 2joeA1 LYS 123 HE3 0.01 -0.00 0.01 -0.04 2.99 2.96 2joeA1 ALA 124 H -0.12 0.34 -0.28 -0.55 8.40 7.80 2joeA1 ALA 124 HA -0.10 0.05 0.51 -0.75 4.34 4.04 2joeA1 ALA 124 HB3 -0.10 0.03 0.14 -0.04 1.41 1.43 2joeA1 ALA 125 H -0.27 0.22 -0.43 -0.55 8.40 7.37 2joeA1 ALA 125 HA -0.38 0.06 0.45 -0.75 4.34 3.71 2joeA1 ALA 125 HB3 -0.83 0.01 0.10 -0.04 1.41 0.65 2joeA1 GLY 126 H -0.29 0.22 -0.75 -0.55 8.43 7.06 2joeA1 GLY 126 HA2 -0.12 0.08 0.26 -0.51 4.01 3.71 2joeA1 GLY 126 HA3 -0.17 0.04 0.38 -0.51 4.01 3.75 2joeA1 PHE 127 H -0.28 0.31 -0.08 -0.55 8.34 7.73 2joeA1 PHE 127 HA 0.00 0.14 0.69 -0.75 4.62 4.70 2joeA1 PHE 127 HB2 -0.47 0.03 -0.04 -0.04 3.15 2.64 2joeA1 PHE 127 HB3 -0.10 -0.08 -0.09 -0.04 3.06 2.75 2joeA1 PHE 127 HD2 -0.33 0.00 -0.10 -0.04 7.28 6.81 2joeA1 PHE 127 HE2 0.00 -0.03 -0.05 -0.04 7.38 7.26 2joeA1 PHE 127 HZ 0.04 -0.02 -0.03 -0.04 7.32 7.26 2joeA1 LYS 128 H 0.25 0.16 0.07 -0.55 8.42 8.34 2joeA1 LYS 128 HA 0.09 0.16 0.86 -0.75 4.32 4.68 2joeA1 LYS 128 HB2 0.07 0.05 0.01 -0.04 1.87 1.96 2joeA1 LYS 128 HB3 0.08 0.04 0.02 -0.04 1.79 1.89 2joeA1 LYS 128 HG2 0.13 -0.07 0.20 -0.04 1.46 1.69 2joeA1 LYS 128 HG3 0.12 0.08 0.19 -0.04 1.46 1.80 2joeA1 LYS 128 HD2 0.05 -0.01 0.03 -0.04 1.69 1.72 2joeA1 LYS 128 HD3 0.06 0.00 0.06 -0.04 1.68 1.76 2joeA1 LYS 128 HE2 0.04 -0.02 0.07 -0.04 2.99 3.04 2joeA1 LYS 128 HE3 0.07 -0.09 0.16 -0.04 2.99 3.09 2joeA1 GLU 129 H 0.09 0.21 0.17 -0.55 8.60 8.52 2joeA1 GLU 129 HA 0.24 -0.03 0.85 -0.75 4.29 4.59 2joeA1 GLU 129 HB2 0.10 -0.05 0.04 -0.04 2.09 2.14 2joeA1 GLU 129 HB3 0.13 0.04 0.03 -0.04 1.99 2.16 2joeA1 GLU 129 HG2 0.04 0.05 0.12 -0.04 2.34 2.51 2joeA1 GLU 129 HG3 0.03 0.01 0.03 -0.04 2.34 2.37 2joeA1 VAL 130 H 0.09 0.45 0.46 -0.55 8.24 8.69 2joeA1 VAL 130 HA 0.02 0.22 0.90 -0.75 4.13 4.51 2joeA1 VAL 130 HB 0.06 0.10 0.09 -0.04 2.12 2.33 2joeA1 VAL 130 HG13 0.07 0.00 -0.09 -0.04 0.97 0.90 2joeA1 VAL 130 HG23 0.02 -0.02 -0.35 -0.04 0.95 0.56 2joeA1 LYS 131 H 0.04 0.07 0.02 -0.55 8.42 8.00 2joeA1 LYS 131 HA 0.01 -0.04 0.44 -0.75 4.32 3.98 2joeA1 LYS 131 HB2 0.01 0.10 0.24 -0.04 1.87 2.18 2joeA1 LYS 131 HB3 0.02 0.04 0.14 -0.04 1.79 1.95 2joeA1 LYS 131 HG2 0.02 0.01 0.01 -0.04 1.46 1.46 2joeA1 LYS 131 HG3 -0.00 -0.01 -0.20 -0.04 1.46 1.21 2joeA1 LYS 131 HD2 -0.05 0.03 -0.08 -0.04 1.69 1.55 2joeA1 LYS 131 HD3 0.03 -0.01 -0.01 -0.04 1.68 1.65 2joeA1 LYS 131 HE2 0.00 0.01 -0.02 -0.04 2.99 2.94 2joeA1 LYS 131 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.94 2joeA1 LEU 132 H 0.03 0.11 0.41 -0.55 8.37 8.37 2joeA1 LEU 132 HA 0.01 0.07 0.09 -0.75 4.35 3.77 2joeA1 LEU 132 HB2 0.02 -0.03 0.03 -0.04 1.64 1.62 2joeA1 LEU 132 HB3 0.01 -0.02 0.20 -0.04 1.64 1.78 2joeA1 LEU 132 HG -0.01 0.14 -0.32 -0.04 1.64 1.42 2joeA1 LEU 132 HD13 -0.00 -0.02 0.01 -0.04 0.93 0.88 2joeA1 LEU 132 HD23 -0.03 -0.03 0.04 -0.04 0.89 0.83 2joeA1 GLU 133 H 0.05 0.71 0.40 -0.55 8.60 9.22 2joeA1 GLU 133 HA 0.10 0.12 0.78 -0.75 4.29 4.54 2joeA1 GLU 133 HB2 0.10 0.00 0.02 -0.04 2.09 2.17 2joeA1 GLU 133 HB3 0.10 0.10 0.15 -0.04 1.99 2.30 2joeA1 GLU 133 HG2 0.21 0.08 -0.08 -0.04 2.34 2.51 2joeA1 GLU 133 HG3 0.19 -0.16 -0.23 -0.04 2.34 2.10 2joeA1 HIS 134 H 0.19 0.07 0.24 -0.55 8.41 8.37 2joeA1 HIS 134 HA 0.06 0.27 0.97 -0.75 4.63 5.18 2joeA1 HIS 134 HB2 0.04 0.05 -0.09 -0.04 3.26 3.22 2joeA1 HIS 134 HB3 0.06 0.01 0.03 -0.04 3.20 3.27 2joeA1 HIS 134 HD2 0.01 0.04 0.04 -0.04 6.97 7.02 2joeA1 HIS 134 HE1 0.01 0.00 -0.00 -0.04 7.75 7.72 2joeA1 HIS 135 H 0.22 -0.04 0.13 -0.55 8.41 8.18 2joeA1 HIS 135 HA 0.02 0.25 0.68 -0.75 4.63 4.83 2joeA1 HIS 135 HB2 0.07 -0.01 0.07 -0.04 3.26 3.35 2joeA1 HIS 135 HB3 0.06 -0.00 0.09 -0.04 3.20 3.30 2joeA1 HIS 135 HD2 0.04 0.00 0.02 -0.04 6.97 6.99 2joeA1 HIS 135 HE1 0.03 -0.00 0.02 -0.04 7.75 7.75 2joeA1 HIS 136 H 0.13 0.13 -0.78 -0.55 8.41 7.35 2joeA1 HIS 136 HA 0.03 0.08 0.27 -0.75 4.63 4.25 2joeA1 HIS 136 HB2 0.03 -0.02 -0.08 -0.04 3.26 3.16 2joeA1 HIS 136 HB3 0.02 0.06 -0.09 -0.04 3.20 3.14 2joeA1 HIS 136 HD2 0.03 -0.03 -0.00 -0.04 6.97 6.93 2joeA1 HIS 136 HE1 0.02 0.00 -0.01 -0.04 7.75 7.72 2joeA1 HIS 137 H 0.05 0.11 -0.45 -0.55 8.41 7.56 2joeA1 HIS 137 HA -0.04 0.03 0.50 -0.75 4.63 4.37 2joeA1 HIS 137 HB2 -0.06 0.01 0.03 -0.04 3.26 3.20 2joeA1 HIS 137 HB3 -0.13 0.06 0.10 -0.04 3.20 3.18 2joeA1 HIS 137 HD2 -0.01 0.02 -0.03 -0.04 6.97 6.91 2joeA1 HIS 137 HE1 -0.18 0.03 -0.06 -0.04 7.75 7.50 2joeA1 HIS 138 H -0.13 0.26 0.21 -0.55 8.41 8.21 2joeA1 HIS 138 HA -0.21 0.12 0.44 -0.75 4.63 4.23 2joeA1 HIS 138 HB2 -0.16 0.07 0.12 -0.04 3.26 3.25 2joeA1 HIS 138 HB3 -0.15 -0.12 0.16 -0.04 3.20 3.05 2joeA1 HIS 138 HD2 -0.04 0.01 0.02 -0.04 6.97 6.92 2joeA1 HIS 138 HE1 -0.05 -0.01 -0.05 -0.04 7.75 7.60 2joeA1 HIS 139 H -0.19 0.04 -0.06 -0.55 8.41 7.65 2joeA1 HIS 139 HA -0.34 0.16 0.08 -0.75 4.63 3.78 2joeA1 HIS 139 HB2 -0.33 0.20 -0.16 -0.04 3.26 2.94 2joeA1 HIS 139 HB3 -0.09 -0.04 -0.05 -0.04 3.20 2.98 2joeA1 HIS 139 HD2 -0.04 -0.02 0.01 -0.04 6.97 6.88 2joeA1 HIS 139 HE1 -0.03 -0.01 0.01 -0.04 7.75 7.68