============================================================================= 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 5.405 4.174 -3.053 -99.200 -91.000 TYR 23 0.840 7.326 0.037 0.425 -99.200 -91.000 TYR 25 0.840 13.786 -0.631 5.357 -99.200 -91.000 PHE 41 1.000 -16.400 9.043 -3.059 -99.200 -91.000 TYR 63 0.840 -6.766 -6.951 1.710 -99.200 -91.000 TYR 75 0.840 -15.844 4.088 2.299 -99.200 -91.000 TYR 79 0.840 -9.993 12.236 0.827 -99.200 -91.000 PHE 93 1.000 4.966 -13.493 -0.185 -99.200 -91.000 PHE 127 1.000 5.080 3.673 -7.937 -99.200 -91.000 HIS 134 0.900 2.900 16.728 7.382 -99.200 -91.000 HIS 135 0.900 3.593 16.119 15.328 -99.200 -91.000 HIS 136 0.900 10.029 10.834 15.362 -99.200 -91.000 HIS 137 0.900 2.646 9.343 12.276 -99.200 -91.000 HIS 138 0.900 4.575 2.596 12.094 -99.200 -91.000 HIS 139 0.900 10.338 2.511 16.716 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2joeA3 MET 1 HA -0.03 -0.14 0.23 -0.75 4.52 3.83 2joeA3 MET 1 HB2 -0.01 -0.10 0.10 -0.04 2.15 2.09 2joeA3 MET 1 HB3 -0.00 0.02 0.08 -0.04 2.03 2.09 2joeA3 MET 1 HG2 0.01 0.02 0.01 -0.04 2.63 2.63 2joeA3 MET 1 HG3 0.01 0.03 -0.18 -0.04 2.56 2.37 2joeA3 MET 1 HE3 0.02 0.00 0.02 -0.04 2.10 2.10 2joeA3 GLY 2 H -0.06 0.07 0.17 -0.55 8.43 8.06 2joeA3 GLY 2 HA2 -0.06 0.15 0.42 -0.51 4.01 4.00 2joeA3 GLY 2 HA3 -0.03 0.14 0.62 -0.51 4.01 4.23 2joeA3 ASP 3 H -0.05 -0.14 -0.13 -0.55 8.40 7.52 2joeA3 ASP 3 HA -0.02 0.25 0.78 -0.75 4.63 4.89 2joeA3 ASP 3 HB2 -0.01 0.01 -0.02 -0.04 2.71 2.65 2joeA3 ASP 3 HB3 -0.01 0.14 -0.14 -0.04 2.70 2.64 2joeA3 LYS 4 H -0.07 -0.11 0.12 -0.55 8.42 7.80 2joeA3 LYS 4 HA -0.04 0.16 0.65 -0.75 4.32 4.33 2joeA3 LYS 4 HB2 -0.15 -0.08 0.18 -0.04 1.87 1.77 2joeA3 LYS 4 HB3 -0.06 0.04 0.04 -0.04 1.79 1.77 2joeA3 LYS 4 HG2 -0.03 0.06 0.02 -0.04 1.46 1.47 2joeA3 LYS 4 HG3 -0.05 -0.07 0.06 -0.04 1.46 1.36 2joeA3 LYS 4 HD2 -0.10 -0.04 0.06 -0.04 1.69 1.57 2joeA3 LYS 4 HD3 -0.04 0.03 0.02 -0.04 1.68 1.65 2joeA3 LYS 4 HE2 -0.03 0.01 0.02 -0.04 2.99 2.95 2joeA3 LYS 4 HE3 -0.02 0.01 0.02 -0.04 2.99 2.97 2joeA3 GLU 5 H -0.14 0.03 0.08 -0.55 8.60 8.02 2joeA3 GLU 5 HA -0.12 0.28 0.86 -0.75 4.29 4.57 2joeA3 GLU 5 HB2 -0.02 0.04 -0.21 -0.04 2.09 1.86 2joeA3 GLU 5 HB3 -0.15 -0.07 -0.04 -0.04 1.99 1.69 2joeA3 GLU 5 HG2 -0.03 -0.01 -0.22 -0.04 2.34 2.05 2joeA3 GLU 5 HG3 -0.02 0.05 -0.09 -0.04 2.34 2.24 2joeA3 GLU 6 H -0.30 0.54 0.23 -0.55 8.60 8.53 2joeA3 GLU 6 HA -0.14 0.07 0.68 -0.75 4.29 4.14 2joeA3 GLU 6 HB2 -0.23 0.13 -0.11 -0.04 2.09 1.84 2joeA3 GLU 6 HB3 -0.95 0.03 -0.02 -0.04 1.99 1.01 2joeA3 GLU 6 HG2 0.01 0.02 -0.07 -0.04 2.34 2.25 2joeA3 GLU 6 HG3 -0.12 -0.04 -0.35 -0.04 2.34 1.79 2joeA3 SER 7 H -0.03 0.20 0.17 -0.55 8.46 8.25 2joeA3 SER 7 HA 0.08 0.44 1.07 -0.75 4.49 5.33 2joeA3 SER 7 HB2 0.06 -0.01 0.10 -0.04 3.95 4.06 2joeA3 SER 7 HB3 0.10 -0.03 -0.13 -0.04 3.93 3.83 2joeA3 LYS 8 H 0.30 0.72 0.21 -0.55 8.42 9.09 2joeA3 LYS 8 HA 0.20 0.19 1.00 -0.75 4.32 4.96 2joeA3 LYS 8 HB2 0.44 0.03 0.19 -0.04 1.87 2.49 2joeA3 LYS 8 HB3 0.40 -0.00 0.07 -0.04 1.79 2.22 2joeA3 LYS 8 HG2 0.37 0.03 -0.15 -0.04 1.46 1.66 2joeA3 LYS 8 HG3 0.16 -0.00 -0.04 -0.04 1.46 1.54 2joeA3 LYS 8 HD2 0.18 -0.03 -0.03 -0.04 1.69 1.77 2joeA3 LYS 8 HD3 0.17 0.04 0.07 -0.04 1.68 1.92 2joeA3 LYS 8 HE2 0.10 0.02 -0.01 -0.04 2.99 3.05 2joeA3 LYS 8 HE3 0.13 0.02 -0.03 -0.04 2.99 3.06 2joeA3 LYS 9 H 0.11 0.17 0.06 -0.55 8.42 8.21 2joeA3 LYS 9 HA -0.01 0.49 1.09 -0.75 4.32 5.14 2joeA3 LYS 9 HB2 -0.00 -0.05 -0.06 -0.04 1.87 1.72 2joeA3 LYS 9 HB3 0.01 -0.11 0.07 -0.04 1.79 1.73 2joeA3 LYS 9 HG2 -0.11 0.07 -0.26 -0.04 1.46 1.12 2joeA3 LYS 9 HG3 -0.13 -0.01 -0.28 -0.04 1.46 1.01 2joeA3 LYS 9 HD2 -0.08 -0.08 -0.23 -0.04 1.69 1.25 2joeA3 LYS 9 HD3 -0.07 0.16 -0.20 -0.04 1.68 1.54 2joeA3 LYS 9 HE2 -0.15 0.03 -0.14 -0.04 2.99 2.69 2joeA3 LYS 9 HE3 -0.15 -0.03 -0.12 -0.04 2.99 2.65 2joeA3 PHE 10 H -0.05 0.66 0.36 -0.55 8.34 8.75 2joeA3 PHE 10 HA 0.03 0.08 0.82 -0.75 4.62 4.79 2joeA3 PHE 10 HB2 0.08 0.27 -0.21 -0.04 3.15 3.25 2joeA3 PHE 10 HB3 0.14 -0.05 -0.17 -0.04 3.06 2.93 2joeA3 PHE 10 HD2 0.07 0.06 -0.10 -0.04 7.28 7.26 2joeA3 PHE 10 HE2 -0.52 0.00 -0.06 -0.04 7.38 6.76 2joeA3 PHE 10 HZ -0.36 -0.00 -0.10 -0.04 7.32 6.81 2joeA3 SER 11 H 0.16 0.53 0.11 -0.55 8.46 8.71 2joeA3 SER 11 HA -0.37 0.27 0.93 -0.75 4.49 4.57 2joeA3 SER 11 HB2 -0.05 0.03 0.04 -0.04 3.95 3.92 2joeA3 SER 11 HB3 -0.13 -0.01 -0.08 -0.04 3.93 3.67 2joeA3 ALA 12 H -0.15 0.74 0.22 -0.55 8.40 8.66 2joeA3 ALA 12 HA 0.09 0.18 1.00 -0.75 4.34 4.86 2joeA3 ALA 12 HB3 0.18 0.00 0.02 -0.04 1.41 1.57 2joeA3 ASN 13 H 0.05 0.24 0.13 -0.55 8.53 8.39 2joeA3 ASN 13 HA 0.01 0.13 1.03 -0.75 4.76 5.17 2joeA3 ASN 13 HB2 -0.01 0.01 0.05 -0.04 2.88 2.89 2joeA3 ASN 13 HB3 0.02 0.05 0.21 -0.04 2.79 3.02 2joeA3 ASN 13 HD21 -0.02 0.01 -0.03 -0.04 7.03 6.95 2joeA3 ASN 13 HD22 -0.01 0.04 -0.08 -0.04 7.74 7.65 2joeA3 LEU 14 H 0.05 0.72 0.26 -0.55 8.37 8.85 2joeA3 LEU 14 HA 0.08 0.26 0.87 -0.75 4.35 4.80 2joeA3 LEU 14 HB2 0.09 -0.01 0.28 -0.04 1.64 1.96 2joeA3 LEU 14 HB3 0.16 0.07 0.06 -0.04 1.64 1.89 2joeA3 LEU 14 HG 0.07 0.11 0.21 -0.04 1.64 1.99 2joeA3 LEU 14 HD13 0.12 -0.00 0.06 -0.04 0.93 1.06 2joeA3 LEU 14 HD23 0.13 -0.01 -0.03 -0.04 0.89 0.95 2joeA3 ASN 15 H 0.04 0.16 -0.63 -0.55 8.53 7.55 2joeA3 ASN 15 HA 0.03 0.03 0.28 -0.75 4.76 4.35 2joeA3 ASN 15 HB2 0.03 0.01 -0.17 -0.04 2.88 2.71 2joeA3 ASN 15 HB3 0.04 0.20 0.09 -0.04 2.79 3.08 2joeA3 ASN 15 HD21 0.03 0.02 -0.12 -0.04 7.03 6.92 2joeA3 ASN 15 HD22 0.02 -0.01 -0.09 -0.04 7.74 7.62 2joeA3 GLY 16 H 0.04 0.74 0.14 -0.55 8.43 8.80 2joeA3 GLY 16 HA2 0.03 0.10 0.62 -0.51 4.01 4.25 2joeA3 GLY 16 HA3 0.04 0.08 0.32 -0.51 4.01 3.94 2joeA3 THR 17 H 0.04 0.15 -0.16 -0.55 8.28 7.76 2joeA3 THR 17 HA 0.03 0.23 0.84 -0.75 4.39 4.73 2joeA3 THR 17 HB 0.01 -0.02 -0.18 -0.04 4.32 4.09 2joeA3 THR 17 HG23 0.03 0.01 -0.22 -0.04 1.22 1.00 2joeA3 GLU 18 H -0.01 0.72 0.17 -0.55 8.60 8.93 2joeA3 GLU 18 HA -0.03 0.16 1.06 -0.75 4.29 4.73 2joeA3 GLU 18 HB2 -0.07 -0.06 0.23 -0.04 2.09 2.15 2joeA3 GLU 18 HB3 -0.06 0.01 -0.01 -0.04 1.99 1.89 2joeA3 GLU 18 HG2 -0.02 -0.04 -0.15 -0.04 2.34 2.09 2joeA3 GLU 18 HG3 -0.02 0.21 0.07 -0.04 2.34 2.56 2joeA3 ILE 19 H -0.09 0.67 0.19 -0.55 8.25 8.48 2joeA3 ILE 19 HA -0.15 0.11 0.74 -0.75 4.18 4.13 2joeA3 ILE 19 HB -0.20 0.03 0.15 -0.04 1.89 1.84 2joeA3 ILE 19 HG12 -0.05 -0.04 -0.17 -0.04 1.49 1.20 2joeA3 ILE 19 HG13 -0.03 -0.01 -0.19 -0.04 1.21 0.94 2joeA3 ILE 19 HG23 -0.19 -0.01 -0.25 -0.04 0.93 0.44 2joeA3 ILE 19 HD13 0.02 0.02 -0.06 -0.04 0.88 0.82 2joeA3 ALA 20 H -0.25 0.69 0.34 -0.55 8.40 8.63 2joeA3 ALA 20 HA -0.66 0.34 1.23 -0.75 4.34 4.50 2joeA3 ALA 20 HB3 -0.23 -0.02 0.09 -0.04 1.41 1.21 2joeA3 ILE 21 H -1.16 0.42 0.23 -0.55 8.25 7.20 2joeA3 ILE 21 HA -0.35 0.33 1.16 -0.75 4.18 4.56 2joeA3 ILE 21 HB -0.47 -0.02 0.05 -0.04 1.89 1.42 2joeA3 ILE 21 HG12 -0.23 -0.06 -0.15 -0.04 1.49 1.00 2joeA3 ILE 21 HG13 -0.52 -0.02 -0.31 -0.04 1.21 0.31 2joeA3 ILE 21 HG23 -0.61 -0.02 -0.44 -0.04 0.93 -0.18 2joeA3 ILE 21 HD13 0.16 0.01 -0.14 -0.04 0.88 0.87 2joeA3 THR 22 H -0.23 0.81 0.31 -0.55 8.28 8.62 2joeA3 THR 22 HA -0.07 0.13 0.77 -0.75 4.39 4.46 2joeA3 THR 22 HB -0.04 -0.02 0.23 -0.04 4.32 4.45 2joeA3 THR 22 HG23 0.05 -0.02 -0.21 -0.04 1.22 1.00 2joeA3 TYR 23 H 0.09 0.85 0.07 -0.55 8.29 8.75 2joeA3 TYR 23 HA 0.11 0.10 0.72 -0.75 4.56 4.74 2joeA3 TYR 23 HB2 0.21 -0.05 0.26 -0.04 3.06 3.44 2joeA3 TYR 23 HB3 0.18 -0.02 -0.03 -0.04 2.98 3.07 2joeA3 TYR 23 HD2 0.16 0.08 -0.00 -0.04 7.15 7.34 2joeA3 TYR 23 HE2 0.25 0.00 -0.09 -0.04 6.85 6.97 2joeA3 VAL 24 H 0.13 0.66 0.32 -0.55 8.24 8.79 2joeA3 VAL 24 HA 0.06 0.27 1.05 -0.75 4.13 4.76 2joeA3 VAL 24 HB -0.04 0.11 0.30 -0.04 2.12 2.44 2joeA3 VAL 24 HG13 -0.09 -0.02 -0.11 -0.04 0.97 0.70 2joeA3 VAL 24 HG23 -0.10 -0.01 -0.07 -0.04 0.95 0.73 2joeA3 TYR 25 H -0.03 0.67 0.26 -0.55 8.29 8.64 2joeA3 TYR 25 HA 0.05 -0.07 1.21 -0.75 4.56 5.00 2joeA3 TYR 25 HB2 0.03 0.11 -0.40 -0.04 3.06 2.77 2joeA3 TYR 25 HB3 0.06 -0.13 -0.18 -0.04 2.98 2.69 2joeA3 TYR 25 HD2 0.06 0.06 -0.23 -0.04 7.15 6.99 2joeA3 TYR 25 HE2 0.04 0.01 -0.15 -0.04 6.85 6.71 2joeA3 LYS 26 H 0.14 0.57 0.18 -0.55 8.42 8.76 2joeA3 LYS 26 HA -0.02 0.21 0.88 -0.75 4.32 4.64 2joeA3 LYS 26 HB2 0.00 -0.07 -0.23 -0.04 1.87 1.54 2joeA3 LYS 26 HB3 0.03 -0.05 0.13 -0.04 1.79 1.86 2joeA3 LYS 26 HG2 0.01 -0.04 -0.04 -0.04 1.46 1.36 2joeA3 LYS 26 HG3 -0.02 0.47 0.21 -0.04 1.46 2.08 2joeA3 LYS 26 HD2 0.02 -0.04 -0.03 -0.04 1.69 1.59 2joeA3 LYS 26 HD3 0.02 0.00 -0.05 -0.04 1.68 1.60 2joeA3 LYS 26 HE2 0.01 -0.02 -0.12 -0.04 2.99 2.82 2joeA3 LYS 26 HE3 0.00 -0.06 -0.12 -0.04 2.99 2.77 2joeA3 GLY 27 H 0.04 0.30 0.10 -0.55 8.43 8.32 2joeA3 GLY 27 HA2 0.05 0.10 0.38 -0.51 4.01 4.02 2joeA3 GLY 27 HA3 0.05 0.06 0.89 -0.51 4.01 4.50 2joeA3 ASP 28 H 0.06 0.13 0.20 -0.55 8.40 8.24 2joeA3 ASP 28 HA 0.05 0.23 0.87 -0.75 4.63 5.02 2joeA3 ASP 28 HB2 0.03 0.05 0.02 -0.04 2.71 2.76 2joeA3 ASP 28 HB3 0.03 0.03 0.08 -0.04 2.70 2.79 2joeA3 LYS 29 H 0.07 0.11 0.11 -0.55 8.42 8.16 2joeA3 LYS 29 HA 0.05 -0.00 0.49 -0.75 4.32 4.10 2joeA3 LYS 29 HB2 0.05 -0.01 0.09 -0.04 1.87 1.96 2joeA3 LYS 29 HB3 0.07 0.01 -0.05 -0.04 1.79 1.79 2joeA3 LYS 29 HG2 0.09 0.02 -0.04 -0.04 1.46 1.48 2joeA3 LYS 29 HG3 0.07 0.02 0.01 -0.04 1.46 1.52 2joeA3 LYS 29 HD2 0.07 -0.11 -0.22 -0.04 1.69 1.39 2joeA3 LYS 29 HD3 0.11 0.14 -0.01 -0.04 1.68 1.87 2joeA3 LYS 29 HE2 0.07 -0.02 -0.01 -0.04 2.99 2.99 2joeA3 LYS 29 HE3 0.06 -0.10 -0.00 -0.04 2.99 2.91 2joeA3 VAL 30 H 0.07 0.16 0.03 -0.55 8.24 7.95 2joeA3 VAL 30 HA 0.22 0.06 0.71 -0.75 4.13 4.37 2joeA3 VAL 30 HB 0.14 0.04 0.00 -0.04 2.12 2.26 2joeA3 VAL 30 HG13 0.33 -0.01 -0.38 -0.04 0.97 0.86 2joeA3 VAL 30 HG23 -0.02 -0.02 -0.25 -0.04 0.95 0.62 2joeA3 LEU 31 H 0.11 0.27 0.24 -0.55 8.37 8.45 2joeA3 LEU 31 HA 0.07 0.04 0.14 -0.75 4.35 3.84 2joeA3 LEU 31 HB2 0.03 0.06 0.11 -0.04 1.64 1.81 2joeA3 LEU 31 HB3 0.03 -0.04 0.03 -0.04 1.64 1.62 2joeA3 LEU 31 HG 0.07 0.05 0.13 -0.04 1.64 1.85 2joeA3 LEU 31 HD13 0.03 0.02 0.04 -0.04 0.93 0.98 2joeA3 LEU 31 HD23 0.05 -0.02 -0.10 -0.04 0.89 0.78 2joeA3 LYS 32 H 0.06 0.51 0.03 -0.55 8.42 8.47 2joeA3 LYS 32 HA 0.03 0.27 1.02 -0.75 4.32 4.89 2joeA3 LYS 32 HB2 -0.05 -0.03 0.12 -0.04 1.87 1.87 2joeA3 LYS 32 HB3 -0.03 0.01 -0.03 -0.04 1.79 1.71 2joeA3 LYS 32 HG2 -0.01 0.02 0.00 -0.04 1.46 1.44 2joeA3 LYS 32 HG3 -0.01 -0.08 -0.42 -0.04 1.46 0.91 2joeA3 LYS 32 HD2 -0.09 -0.02 -0.05 -0.04 1.69 1.49 2joeA3 LYS 32 HD3 -0.05 0.02 -0.06 -0.04 1.68 1.55 2joeA3 LYS 32 HE2 -0.02 -0.01 -0.06 -0.04 2.99 2.86 2joeA3 LYS 32 HE3 -0.03 0.02 -0.04 -0.04 2.99 2.91 2joeA3 GLN 33 H 0.05 0.78 0.24 -0.55 8.47 8.99 2joeA3 GLN 33 HA 0.05 0.14 0.95 -0.75 4.36 4.75 2joeA3 GLN 33 HB2 0.20 0.02 -0.06 -0.04 2.15 2.26 2joeA3 GLN 33 HB3 0.09 -0.01 0.19 -0.04 2.02 2.25 2joeA3 GLN 33 HG2 -0.02 -0.01 -0.26 -0.04 2.40 2.06 2joeA3 GLN 33 HG3 -0.07 -0.00 -0.18 -0.04 2.39 2.10 2joeA3 GLN 33 HE21 0.08 0.00 -0.12 -0.04 6.97 6.89 2joeA3 GLN 33 HE22 0.21 -0.02 -0.08 -0.04 7.69 7.76 2joeA3 SER 34 H -0.05 0.67 0.23 -0.55 8.46 8.76 2joeA3 SER 34 HA -0.05 0.17 0.81 -0.75 4.49 4.67 2joeA3 SER 34 HB2 -0.05 -0.07 0.32 -0.04 3.95 4.11 2joeA3 SER 34 HB3 -0.05 0.02 0.06 -0.04 3.93 3.91 2joeA3 SER 35 H -0.07 0.89 0.34 -0.55 8.46 9.07 2joeA3 SER 35 HA -0.19 0.05 0.77 -0.75 4.49 4.36 2joeA3 SER 35 HB2 -0.04 0.03 0.25 -0.04 3.95 4.16 2joeA3 SER 35 HB3 -0.06 -0.02 -0.03 -0.04 3.93 3.78 2joeA3 GLU 36 H -0.18 0.63 0.26 -0.55 8.60 8.76 2joeA3 GLU 36 HA -0.09 0.20 1.05 -0.75 4.29 4.69 2joeA3 GLU 36 HB2 -0.14 0.14 0.26 -0.04 2.09 2.30 2joeA3 GLU 36 HB3 -0.09 -0.04 -0.06 -0.04 1.99 1.76 2joeA3 GLU 36 HG2 -0.09 -0.08 -0.08 -0.04 2.34 2.05 2joeA3 GLU 36 HG3 -0.11 0.00 -0.18 -0.04 2.34 2.01 2joeA3 THR 37 H -0.06 0.74 0.25 -0.55 8.28 8.67 2joeA3 THR 37 HA -0.07 0.12 0.82 -0.75 4.39 4.51 2joeA3 THR 37 HB -0.01 0.01 0.19 -0.04 4.32 4.47 2joeA3 THR 37 HG23 0.00 -0.01 -0.24 -0.04 1.22 0.93 2joeA3 LYS 38 H -0.05 0.82 0.28 -0.55 8.42 8.92 2joeA3 LYS 38 HA 0.06 0.09 0.82 -0.75 4.32 4.54 2joeA3 LYS 38 HB2 -0.05 0.01 0.08 -0.04 1.87 1.87 2joeA3 LYS 38 HB3 -0.06 0.04 0.29 -0.04 1.79 2.02 2joeA3 LYS 38 HG2 -0.09 -0.06 -0.14 -0.04 1.46 1.13 2joeA3 LYS 38 HG3 0.05 0.02 -0.14 -0.04 1.46 1.35 2joeA3 LYS 38 HD2 -0.19 -0.00 -0.07 -0.04 1.69 1.39 2joeA3 LYS 38 HD3 -0.18 0.03 -0.03 -0.04 1.68 1.46 2joeA3 LYS 38 HE2 -0.97 -0.05 -0.12 -0.04 2.99 1.81 2joeA3 LYS 38 HE3 -0.68 0.01 -0.07 -0.04 2.99 2.21 2joeA3 ILE 39 H 0.12 0.70 0.45 -0.55 8.25 8.97 2joeA3 ILE 39 HA 0.07 0.14 0.87 -0.75 4.18 4.52 2joeA3 ILE 39 HB 0.12 -0.04 0.14 -0.04 1.89 2.07 2joeA3 ILE 39 HG12 0.04 0.01 -0.13 -0.04 1.49 1.37 2joeA3 ILE 39 HG13 0.05 0.12 -0.11 -0.04 1.21 1.23 2joeA3 ILE 39 HG23 0.07 0.05 -0.07 -0.04 0.93 0.93 2joeA3 ILE 39 HD13 0.04 -0.00 -0.04 -0.04 0.88 0.84 2joeA3 GLN 40 H 0.10 0.33 0.28 -0.55 8.47 8.62 2joeA3 GLN 40 HA 0.24 0.13 0.92 -0.75 4.36 4.90 2joeA3 GLN 40 HB2 0.09 0.05 0.19 -0.04 2.15 2.44 2joeA3 GLN 40 HB3 0.11 -0.02 0.18 -0.04 2.02 2.25 2joeA3 GLN 40 HG2 0.04 0.06 -0.00 -0.04 2.40 2.46 2joeA3 GLN 40 HG3 0.03 0.06 0.02 -0.04 2.39 2.46 2joeA3 GLN 40 HE21 -0.02 -0.04 -0.09 -0.04 6.97 6.78 2joeA3 GLN 40 HE22 0.03 0.03 0.00 -0.04 7.69 7.70 2joeA3 PHE 41 H 0.37 0.62 0.36 -0.55 8.34 9.14 2joeA3 PHE 41 HA 0.03 -0.00 0.40 -0.75 4.62 4.28 2joeA3 PHE 41 HB2 0.03 0.09 0.18 -0.04 3.15 3.41 2joeA3 PHE 41 HB3 0.01 0.29 0.13 -0.04 3.06 3.44 2joeA3 PHE 41 HD2 0.02 0.04 -0.32 -0.04 7.28 6.98 2joeA3 PHE 41 HE2 -0.02 -0.15 -0.64 -0.04 7.38 6.53 2joeA3 PHE 41 HZ -0.10 -0.11 -0.33 -0.04 7.32 6.74 2joeA3 ALA 42 H 0.16 0.03 -0.40 -0.55 8.40 7.64 2joeA3 ALA 42 HA 0.07 0.15 0.47 -0.75 4.34 4.27 2joeA3 ALA 42 HB3 0.06 0.02 0.06 -0.04 1.41 1.51 2joeA3 SER 43 H 0.08 0.23 -0.18 -0.55 8.46 8.04 2joeA3 SER 43 HA 0.03 0.20 0.74 -0.75 4.49 4.71 2joeA3 SER 43 HB2 0.03 -0.01 0.08 -0.04 3.95 4.01 2joeA3 SER 43 HB3 0.04 -0.02 0.16 -0.04 3.93 4.07 2joeA3 ILE 44 H 0.03 0.20 -0.03 -0.55 8.25 7.89 2joeA3 ILE 44 HA -0.02 0.16 0.59 -0.75 4.18 4.16 2joeA3 ILE 44 HB -0.04 -0.01 -0.01 -0.04 1.89 1.79 2joeA3 ILE 44 HG12 -0.13 0.03 -0.30 -0.04 1.49 1.04 2joeA3 ILE 44 HG13 -0.06 0.05 -0.01 -0.04 1.21 1.15 2joeA3 ILE 44 HG23 -0.22 -0.02 -0.03 -0.04 0.93 0.62 2joeA3 ILE 44 HD13 -0.17 -0.02 -0.09 -0.04 0.88 0.56 2joeA3 GLY 45 H -0.01 0.23 -0.26 -0.55 8.43 7.84 2joeA3 GLY 45 HA2 -0.00 0.06 0.23 -0.51 4.01 3.79 2joeA3 GLY 45 HA3 -0.02 0.13 0.56 -0.51 4.01 4.17 2joeA3 ALA 46 H -0.12 0.21 0.08 -0.55 8.40 8.03 2joeA3 ALA 46 HA -0.12 0.18 0.83 -0.75 4.34 4.47 2joeA3 ALA 46 HB3 -0.57 -0.01 -0.14 -0.04 1.41 0.65 2joeA3 THR 47 H -0.03 0.06 0.15 -0.55 8.28 7.91 2joeA3 THR 47 HA 0.12 0.23 0.80 -0.75 4.39 4.79 2joeA3 THR 47 HB 0.04 0.00 -0.01 -0.04 4.32 4.31 2joeA3 THR 47 HG23 0.03 0.03 -0.04 -0.04 1.22 1.20 2joeA3 THR 48 H 0.03 -0.02 0.18 -0.55 8.28 7.92 2joeA3 THR 48 HA 0.19 0.39 0.90 -0.75 4.39 5.11 2joeA3 THR 48 HB 0.03 -0.07 0.20 -0.04 4.32 4.43 2joeA3 THR 48 HG23 0.03 0.05 -0.11 -0.04 1.22 1.15 2joeA3 LYS 49 H 0.07 0.28 0.15 -0.55 8.42 8.37 2joeA3 LYS 49 HA -0.06 0.10 0.37 -0.75 4.32 3.98 2joeA3 LYS 49 HB2 -0.10 0.03 0.03 -0.04 1.87 1.78 2joeA3 LYS 49 HB3 0.07 0.10 -0.01 -0.04 1.79 1.90 2joeA3 LYS 49 HG2 0.01 -0.05 0.13 -0.04 1.46 1.50 2joeA3 LYS 49 HG3 -0.02 0.00 -0.09 -0.04 1.46 1.31 2joeA3 LYS 49 HD2 0.05 0.01 -0.02 -0.04 1.69 1.69 2joeA3 LYS 49 HD3 0.02 0.16 0.01 -0.04 1.68 1.82 2joeA3 LYS 49 HE2 0.01 0.06 0.03 -0.04 2.99 3.05 2joeA3 LYS 49 HE3 0.00 -0.02 0.04 -0.04 2.99 2.97 2joeA3 GLU 50 H -0.04 0.06 -0.24 -0.55 8.60 7.83 2joeA3 GLU 50 HA -0.09 0.15 0.49 -0.75 4.29 4.08 2joeA3 GLU 50 HB2 -0.03 0.01 0.09 -0.04 2.09 2.12 2joeA3 GLU 50 HB3 -0.04 -0.01 0.03 -0.04 1.99 1.92 2joeA3 GLU 50 HG2 -0.03 0.03 0.04 -0.04 2.34 2.33 2joeA3 GLU 50 HG3 -0.02 0.05 -0.00 -0.04 2.34 2.32 2joeA3 ASP 51 H -0.08 0.02 -0.20 -0.55 8.40 7.59 2joeA3 ASP 51 HA -0.09 0.14 0.33 -0.75 4.63 4.26 2joeA3 ASP 51 HB2 -0.16 0.07 0.14 -0.04 2.71 2.72 2joeA3 ASP 51 HB3 -0.11 0.17 0.06 -0.04 2.70 2.77 2joeA3 ALA 52 H -0.30 0.27 -0.34 -0.55 8.40 7.49 2joeA3 ALA 52 HA -0.32 0.10 0.30 -0.75 4.34 3.67 2joeA3 ALA 52 HB3 -0.67 0.03 -0.01 -0.04 1.41 0.72 2joeA3 ALA 53 H -0.44 0.61 -0.10 -0.55 8.40 7.93 2joeA3 ALA 53 HA 0.05 -0.03 0.43 -0.75 4.34 4.03 2joeA3 ALA 53 HB3 -0.06 0.03 0.13 -0.04 1.41 1.47 2joeA3 LYS 54 H -0.10 0.61 -0.17 -0.55 8.42 8.20 2joeA3 LYS 54 HA -0.02 0.02 0.34 -0.75 4.32 3.90 2joeA3 LYS 54 HB2 -0.05 -0.00 0.09 -0.04 1.87 1.87 2joeA3 LYS 54 HB3 -0.06 0.06 0.03 -0.04 1.79 1.78 2joeA3 LYS 54 HG2 -0.03 0.03 0.02 -0.04 1.46 1.44 2joeA3 LYS 54 HG3 -0.02 -0.02 0.09 -0.04 1.46 1.47 2joeA3 LYS 54 HD2 -0.02 -0.00 -0.00 -0.04 1.69 1.63 2joeA3 LYS 54 HD3 -0.02 -0.04 -0.01 -0.04 1.68 1.56 2joeA3 LYS 54 HE2 -0.04 0.01 -0.07 -0.04 2.99 2.85 2joeA3 LYS 54 HE3 -0.03 0.02 -0.03 -0.04 2.99 2.92 2joeA3 THR 55 H -0.08 0.13 -0.84 -0.55 8.28 6.94 2joeA3 THR 55 HA -0.03 0.14 0.82 -0.75 4.39 4.58 2joeA3 THR 55 HB -0.08 0.03 0.16 -0.04 4.32 4.38 2joeA3 THR 55 HG23 -0.03 -0.02 -0.09 -0.04 1.22 1.04 2joeA3 LEU 56 H -0.00 0.54 0.19 -0.55 8.37 8.55 2joeA3 LEU 56 HA 0.03 0.12 0.35 -0.75 4.35 4.10 2joeA3 LEU 56 HB2 0.17 0.00 0.06 -0.04 1.64 1.82 2joeA3 LEU 56 HB3 0.08 -0.08 -0.02 -0.04 1.64 1.58 2joeA3 LEU 56 HG -0.00 0.09 0.02 -0.04 1.64 1.71 2joeA3 LEU 56 HD13 0.14 -0.03 -0.10 -0.04 0.93 0.89 2joeA3 LEU 56 HD23 0.02 0.01 -0.10 -0.04 0.89 0.78 2joeA3 GLU 57 H 0.07 0.44 0.16 -0.55 8.60 8.72 2joeA3 GLU 57 HA 0.06 -0.06 0.30 -0.75 4.29 3.84 2joeA3 GLU 57 HB2 0.04 0.20 0.13 -0.04 2.09 2.42 2joeA3 GLU 57 HB3 0.04 -0.05 -0.00 -0.04 1.99 1.94 2joeA3 GLU 57 HG2 0.12 -0.07 0.11 -0.04 2.34 2.45 2joeA3 GLU 57 HG3 0.12 0.01 0.23 -0.04 2.34 2.66 2joeA3 PRO 58 HA 0.03 0.02 0.33 -0.51 4.44 4.30 2joeA3 PRO 58 HB2 0.02 0.04 -0.04 -0.04 2.28 2.26 2joeA3 PRO 58 HB3 0.01 -0.01 0.07 -0.04 2.02 2.05 2joeA3 PRO 58 HG2 0.02 0.17 -0.14 -0.04 2.03 2.04 2joeA3 PRO 58 HG3 0.01 0.07 -0.06 -0.04 2.03 2.01 2joeA3 PRO 58 HD2 0.03 0.04 -0.66 -0.04 3.68 3.04 2joeA3 PRO 58 HD3 0.02 0.10 -0.03 -0.04 3.65 3.70 2joeA3 LEU 59 H 0.05 0.53 -0.55 -0.55 8.37 7.85 2joeA3 LEU 59 HA 0.05 0.11 0.60 -0.75 4.35 4.36 2joeA3 LEU 59 HB2 0.07 0.24 0.19 -0.04 1.64 2.10 2joeA3 LEU 59 HB3 0.11 -0.07 -0.00 -0.04 1.64 1.64 2joeA3 LEU 59 HG 0.04 -0.02 0.02 -0.04 1.64 1.64 2joeA3 LEU 59 HD13 0.03 -0.02 -0.01 -0.04 0.93 0.89 2joeA3 LEU 59 HD23 0.04 -0.02 0.00 -0.04 0.89 0.88 2joeA3 SER 60 H 0.07 0.39 0.04 -0.55 8.46 8.41 2joeA3 SER 60 HA 0.20 0.01 0.30 -0.75 4.49 4.24 2joeA3 SER 60 HB2 0.02 0.12 0.11 -0.04 3.95 4.15 2joeA3 SER 60 HB3 -0.05 0.05 0.15 -0.04 3.93 4.04 2joeA3 ALA 61 H 0.07 0.25 -0.63 -0.55 8.40 7.54 2joeA3 ALA 61 HA 0.06 0.04 0.37 -0.75 4.34 4.05 2joeA3 ALA 61 HB3 0.03 0.05 0.03 -0.04 1.41 1.48 2joeA3 LYS 62 H 0.09 0.50 -0.32 -0.55 8.42 8.13 2joeA3 LYS 62 HA -0.01 0.05 0.32 -0.75 4.32 3.93 2joeA3 LYS 62 HB2 -0.11 0.08 0.06 -0.04 1.87 1.85 2joeA3 LYS 62 HB3 -0.11 -0.05 0.03 -0.04 1.79 1.62 2joeA3 LYS 62 HG2 -0.02 -0.05 0.05 -0.04 1.46 1.40 2joeA3 LYS 62 HG3 0.02 0.11 0.17 -0.04 1.46 1.71 2joeA3 LYS 62 HD2 -0.02 0.03 0.07 -0.04 1.69 1.73 2joeA3 LYS 62 HD3 -0.05 -0.04 0.00 -0.04 1.68 1.55 2joeA3 LYS 62 HE2 0.01 0.04 0.06 -0.04 2.99 3.06 2joeA3 LYS 62 HE3 -0.00 -0.01 0.02 -0.04 2.99 2.96 2joeA3 TYR 63 H 0.25 0.32 -0.44 -0.55 8.29 7.87 2joeA3 TYR 63 HA -0.01 -0.01 0.35 -0.75 4.56 4.14 2joeA3 TYR 63 HB2 -0.01 0.19 0.23 -0.04 3.06 3.43 2joeA3 TYR 63 HB3 -0.02 0.44 0.20 -0.04 2.98 3.56 2joeA3 TYR 63 HD2 -0.01 0.03 -0.15 -0.04 7.15 6.98 2joeA3 TYR 63 HE2 -0.00 -0.02 -0.15 -0.04 6.85 6.63 2joeA3 LYS 64 H 0.10 0.31 -0.23 -0.55 8.42 8.05 2joeA3 LYS 64 HA 0.05 0.13 0.39 -0.75 4.32 4.14 2joeA3 LYS 64 HB2 0.03 0.13 0.11 -0.04 1.87 2.11 2joeA3 LYS 64 HB3 0.02 -0.03 0.18 -0.04 1.79 1.93 2joeA3 LYS 64 HG2 0.05 -0.00 0.08 -0.04 1.46 1.55 2joeA3 LYS 64 HG3 0.02 -0.02 0.05 -0.04 1.46 1.47 2joeA3 LYS 64 HD2 0.02 -0.01 0.02 -0.04 1.69 1.68 2joeA3 LYS 64 HD3 0.03 0.10 -0.05 -0.04 1.68 1.71 2joeA3 LYS 64 HE2 0.00 -0.06 0.00 -0.04 2.99 2.90 2joeA3 LYS 64 HE3 0.00 -0.01 -0.00 -0.04 2.99 2.94 2joeA3 ASN 65 H 0.01 0.22 -0.99 -0.55 8.53 7.22 2joeA3 ASN 65 HA -0.00 0.16 0.83 -0.75 4.76 4.99 2joeA3 ASN 65 HB2 -0.01 -0.01 -0.02 -0.04 2.88 2.81 2joeA3 ASN 65 HB3 -0.03 0.13 0.04 -0.04 2.79 2.89 2joeA3 ASN 65 HD21 -0.00 0.02 0.02 -0.04 7.03 7.02 2joeA3 ASN 65 HD22 -0.01 -0.05 0.04 -0.04 7.74 7.68 2joeA3 ILE 66 H -0.00 0.43 -0.01 -0.55 8.25 8.12 2joeA3 ILE 66 HA -0.04 0.11 0.59 -0.75 4.18 4.09 2joeA3 ILE 66 HB -0.02 0.04 0.29 -0.04 1.89 2.17 2joeA3 ILE 66 HG12 -0.09 -0.06 -0.10 -0.04 1.49 1.20 2joeA3 ILE 66 HG13 -0.08 0.14 0.06 -0.04 1.21 1.28 2joeA3 ILE 66 HG23 -0.08 -0.05 -0.17 -0.04 0.93 0.60 2joeA3 ILE 66 HD13 -0.21 -0.02 -0.07 -0.04 0.88 0.55 2joeA3 ALA 67 H 0.01 0.39 0.23 -0.55 8.40 8.48 2joeA3 ALA 67 HA -0.01 0.21 0.51 -0.75 4.34 4.30 2joeA3 ALA 67 HB3 -0.03 0.02 0.05 -0.04 1.41 1.42 2joeA3 GLY 68 H -0.01 0.13 0.16 -0.55 8.43 8.17 2joeA3 GLY 68 HA2 0.01 0.20 0.53 -0.51 4.01 4.24 2joeA3 GLY 68 HA3 0.00 -0.01 0.39 -0.51 4.01 3.88 2joeA3 VAL 69 H 0.03 -0.07 -0.92 -0.55 8.24 6.72 2joeA3 VAL 69 HA 0.05 0.23 0.97 -0.75 4.13 4.62 2joeA3 VAL 69 HB 0.12 0.08 0.21 -0.04 2.12 2.49 2joeA3 VAL 69 HG13 0.21 -0.01 -0.03 -0.04 0.97 1.09 2joeA3 VAL 69 HG23 -0.01 -0.07 0.08 -0.04 0.95 0.91 2joeA3 GLU 70 H -0.02 0.77 0.40 -0.55 8.60 9.21 2joeA3 GLU 70 HA -0.01 0.17 0.92 -0.75 4.29 4.61 2joeA3 GLU 70 HB2 -0.06 -0.01 0.03 -0.04 2.09 2.01 2joeA3 GLU 70 HB3 -0.00 0.06 -0.23 -0.04 1.99 1.78 2joeA3 GLU 70 HG2 -0.03 0.16 0.08 -0.04 2.34 2.50 2joeA3 GLU 70 HG3 -0.07 -0.07 -0.14 -0.04 2.34 2.01 2joeA3 GLU 71 H -0.24 0.26 0.20 -0.55 8.60 8.28 2joeA3 GLU 71 HA -0.34 0.27 1.10 -0.75 4.29 4.56 2joeA3 GLU 71 HB2 -1.42 0.01 -0.12 -0.04 2.09 0.53 2joeA3 GLU 71 HB3 -0.38 -0.02 0.14 -0.04 1.99 1.69 2joeA3 GLU 71 HG2 -0.19 -0.05 -0.28 -0.04 2.34 1.79 2joeA3 GLU 71 HG3 -0.29 0.03 -0.19 -0.04 2.34 1.85 2joeA3 LYS 72 H -0.17 0.82 0.29 -0.55 8.42 8.81 2joeA3 LYS 72 HA -0.12 0.16 0.99 -0.75 4.32 4.60 2joeA3 LYS 72 HB2 -0.09 0.02 -0.05 -0.04 1.87 1.71 2joeA3 LYS 72 HB3 -0.10 -0.02 0.20 -0.04 1.79 1.82 2joeA3 LYS 72 HG2 -0.08 -0.01 -0.05 -0.04 1.46 1.29 2joeA3 LYS 72 HG3 -0.11 -0.04 -0.28 -0.04 1.46 0.98 2joeA3 LYS 72 HD2 -0.09 -0.02 0.07 -0.04 1.69 1.61 2joeA3 LYS 72 HD3 -0.07 0.02 -0.00 -0.04 1.68 1.59 2joeA3 LYS 72 HE2 -0.09 0.01 -0.11 -0.04 2.99 2.76 2joeA3 LYS 72 HE3 -0.06 0.01 -0.01 -0.04 2.99 2.89 2joeA3 LEU 73 H -0.15 0.22 0.08 -0.55 8.37 7.97 2joeA3 LEU 73 HA -0.23 0.22 0.82 -0.75 4.35 4.41 2joeA3 LEU 73 HB2 -0.25 0.00 0.17 -0.04 1.64 1.52 2joeA3 LEU 73 HB3 -0.48 -0.01 -0.06 -0.04 1.64 1.05 2joeA3 LEU 73 HG -0.09 -0.00 -0.13 -0.04 1.64 1.37 2joeA3 LEU 73 HD13 0.07 0.02 -0.19 -0.04 0.93 0.80 2joeA3 LEU 73 HD23 -0.05 0.01 -0.15 -0.04 0.89 0.67 2joeA3 THR 74 H -0.24 0.64 0.33 -0.55 8.28 8.46 2joeA3 THR 74 HA -0.28 0.16 0.94 -0.75 4.39 4.45 2joeA3 THR 74 HB -0.11 0.03 -0.00 -0.04 4.32 4.20 2joeA3 THR 74 HG23 -0.11 0.01 -0.09 -0.04 1.22 0.99 2joeA3 TYR 75 H -0.15 0.24 0.18 -0.55 8.29 8.00 2joeA3 TYR 75 HA -0.04 0.09 0.94 -0.75 4.56 4.79 2joeA3 TYR 75 HB2 -0.00 0.04 0.08 -0.04 3.06 3.13 2joeA3 TYR 75 HB3 0.07 -0.02 -0.05 -0.04 2.98 2.94 2joeA3 TYR 75 HD2 0.04 0.01 -0.07 -0.04 7.15 7.08 2joeA3 TYR 75 HE2 -0.01 0.02 -0.11 -0.04 6.85 6.71 2joeA3 THR 76 H -0.18 0.44 0.24 -0.55 8.28 8.23 2joeA3 THR 76 HA -0.14 0.25 0.98 -0.75 4.39 4.72 2joeA3 THR 76 HB -0.79 -0.26 0.30 -0.04 4.32 3.52 2joeA3 THR 76 HG23 -0.14 0.02 -0.00 -0.04 1.22 1.05 2joeA3 ASP 77 H -0.41 -0.02 0.20 -0.55 8.40 7.62 2joeA3 ASP 77 HA -0.21 0.11 0.65 -0.75 4.63 4.43 2joeA3 ASP 77 HB2 -0.14 -0.08 -0.00 -0.04 2.71 2.44 2joeA3 ASP 77 HB3 -0.15 0.06 -0.01 -0.04 2.70 2.56 2joeA3 THR 78 H -0.24 0.11 0.23 -0.55 8.28 7.83 2joeA3 THR 78 HA -0.46 0.25 0.71 -0.75 4.39 4.13 2joeA3 THR 78 HB 0.05 0.00 0.08 -0.04 4.32 4.41 2joeA3 THR 78 HG23 -0.03 0.01 0.10 -0.04 1.22 1.26 2joeA3 TYR 79 H -0.41 -0.11 0.08 -0.55 8.29 7.30 2joeA3 TYR 79 HA 0.14 0.16 0.94 -0.75 4.56 5.04 2joeA3 TYR 79 HB2 0.05 0.16 -0.03 -0.04 3.06 3.20 2joeA3 TYR 79 HB3 -0.02 0.00 -0.22 -0.04 2.98 2.69 2joeA3 TYR 79 HD2 -0.03 -0.00 -0.20 -0.04 7.15 6.88 2joeA3 TYR 79 HE2 -0.03 0.04 -0.08 -0.04 6.85 6.73 2joeA3 ALA 80 H 0.37 0.91 0.34 -0.55 8.40 9.47 2joeA3 ALA 80 HA 0.10 0.12 1.00 -0.75 4.34 4.81 2joeA3 ALA 80 HB3 0.41 0.01 -0.09 -0.04 1.41 1.70 2joeA3 GLN 81 H -0.00 0.81 0.32 -0.55 8.47 9.05 2joeA3 GLN 81 HA 0.07 0.14 0.98 -0.75 4.36 4.80 2joeA3 GLN 81 HB2 -0.02 0.01 0.22 -0.04 2.15 2.32 2joeA3 GLN 81 HB3 -0.01 0.01 -0.06 -0.04 2.02 1.92 2joeA3 GLN 81 HG2 0.15 0.01 -0.10 -0.04 2.40 2.42 2joeA3 GLN 81 HG3 0.26 -0.04 -0.11 -0.04 2.39 2.46 2joeA3 GLN 81 HE21 0.06 0.03 -0.06 -0.04 6.97 6.96 2joeA3 GLN 81 HE22 0.30 -0.03 -0.08 -0.04 7.69 7.84 2joeA3 GLU 82 H 0.01 0.74 0.23 -0.55 8.60 9.03 2joeA3 GLU 82 HA -0.07 0.12 0.80 -0.75 4.29 4.38 2joeA3 GLU 82 HB2 0.01 -0.01 0.07 -0.04 2.09 2.12 2joeA3 GLU 82 HB3 -0.01 0.05 0.33 -0.04 1.99 2.32 2joeA3 GLU 82 HG2 -0.05 -0.02 -0.07 -0.04 2.34 2.16 2joeA3 GLU 82 HG3 -0.03 -0.00 -0.06 -0.04 2.34 2.20 2joeA3 ASN 83 H -0.10 0.69 0.17 -0.55 8.53 8.74 2joeA3 ASN 83 HA -0.09 0.00 0.59 -0.75 4.76 4.51 2joeA3 ASN 83 HB2 -0.08 -0.02 0.06 -0.04 2.88 2.80 2joeA3 ASN 83 HB3 -0.10 0.10 0.32 -0.04 2.79 3.07 2joeA3 ASN 83 HD21 -0.08 -0.00 -0.06 -0.04 7.03 6.85 2joeA3 ASN 83 HD22 -0.07 -0.01 -0.11 -0.04 7.74 7.52 2joeA3 VAL 84 H -0.09 0.60 0.24 -0.55 8.24 8.43 2joeA3 VAL 84 HA -0.21 0.18 1.05 -0.75 4.13 4.40 2joeA3 VAL 84 HB -0.05 0.08 0.33 -0.04 2.12 2.44 2joeA3 VAL 84 HG13 -0.05 -0.02 -0.15 -0.04 0.97 0.70 2joeA3 VAL 84 HG23 -0.09 0.02 -0.11 -0.04 0.95 0.73 2joeA3 THR 85 H -0.13 0.72 0.33 -0.55 8.28 8.65 2joeA3 THR 85 HA -0.04 0.09 0.89 -0.75 4.39 4.58 2joeA3 THR 85 HB -0.05 0.03 0.22 -0.04 4.32 4.48 2joeA3 THR 85 HG23 -0.01 -0.01 -0.14 -0.04 1.22 1.02 2joeA3 ILE 86 H 0.00 0.73 0.31 -0.55 8.25 8.75 2joeA3 ILE 86 HA 0.05 0.05 0.85 -0.75 4.18 4.36 2joeA3 ILE 86 HB 0.06 -0.05 0.20 -0.04 1.89 2.06 2joeA3 ILE 86 HG12 0.12 0.01 -0.12 -0.04 1.49 1.46 2joeA3 ILE 86 HG13 0.04 0.14 -0.06 -0.04 1.21 1.29 2joeA3 ILE 86 HG23 0.04 -0.01 -0.15 -0.04 0.93 0.77 2joeA3 ILE 86 HD13 0.09 -0.02 -0.02 -0.04 0.88 0.90 2joeA3 ASP 87 H 0.02 0.15 -0.05 -0.55 8.40 7.97 2joeA3 ASP 87 HA 0.01 0.29 1.03 -0.75 4.63 5.21 2joeA3 ASP 87 HB2 0.00 0.24 -0.01 -0.04 2.71 2.90 2joeA3 ASP 87 HB3 -0.00 -0.23 0.10 -0.04 2.70 2.53 2joeA3 MET 88 H 0.03 0.93 0.31 -0.55 8.47 9.19 2joeA3 MET 88 HA -0.02 0.06 0.49 -0.75 4.52 4.30 2joeA3 MET 88 HB2 0.08 0.11 0.11 -0.04 2.15 2.40 2joeA3 MET 88 HB3 0.11 -0.02 0.14 -0.04 2.03 2.22 2joeA3 MET 88 HG2 0.08 -0.06 -0.18 -0.04 2.63 2.42 2joeA3 MET 88 HG3 0.12 0.15 0.01 -0.04 2.56 2.81 2joeA3 MET 88 HE3 0.14 -0.01 -0.07 -0.04 2.10 2.12 2joeA3 GLU 89 H 0.01 0.05 -0.39 -0.55 8.60 7.72 2joeA3 GLU 89 HA 0.03 0.20 0.72 -0.75 4.29 4.49 2joeA3 GLU 89 HB2 0.01 -0.05 0.04 -0.04 2.09 2.05 2joeA3 GLU 89 HB3 0.01 0.05 0.13 -0.04 1.99 2.14 2joeA3 GLU 89 HG2 0.02 -0.03 -0.02 -0.04 2.34 2.28 2joeA3 GLU 89 HG3 0.02 0.01 0.02 -0.04 2.34 2.34 2joeA3 LYS 90 H -0.02 -0.02 -0.36 -0.55 8.42 7.46 2joeA3 LYS 90 HA -0.01 0.20 0.65 -0.75 4.32 4.41 2joeA3 LYS 90 HB2 -0.01 0.02 -0.09 -0.04 1.87 1.74 2joeA3 LYS 90 HB3 -0.03 -0.25 0.20 -0.04 1.79 1.67 2joeA3 LYS 90 HG2 -0.03 0.24 -0.04 -0.04 1.46 1.59 2joeA3 LYS 90 HG3 -0.01 0.01 0.11 -0.04 1.46 1.53 2joeA3 LYS 90 HD2 -0.01 -0.04 0.05 -0.04 1.69 1.64 2joeA3 LYS 90 HD3 -0.02 -0.14 0.14 -0.04 1.68 1.62 2joeA3 LYS 90 HE2 -0.02 0.16 0.09 -0.04 2.99 3.18 2joeA3 LYS 90 HE3 -0.01 -0.04 0.05 -0.04 2.99 2.95 2joeA3 VAL 91 H -0.07 0.03 0.19 -0.55 8.24 7.84 2joeA3 VAL 91 HA -0.13 -0.04 0.27 -0.75 4.13 3.47 2joeA3 VAL 91 HB -0.65 -0.14 0.14 -0.04 2.12 1.42 2joeA3 VAL 91 HG13 -0.17 0.08 -0.02 -0.04 0.97 0.82 2joeA3 VAL 91 HG23 -0.34 0.03 -0.23 -0.04 0.95 0.37 2joeA3 ASP 92 H -0.30 0.11 0.00 -0.55 8.40 7.67 2joeA3 ASP 92 HA -0.14 0.16 0.26 -0.75 4.63 4.15 2joeA3 ASP 92 HB2 -0.07 0.35 0.19 -0.04 2.71 3.15 2joeA3 ASP 92 HB3 -0.08 -0.07 0.18 -0.04 2.70 2.69 2joeA3 PHE 93 H -0.05 0.32 0.10 -0.55 8.34 8.16 2joeA3 PHE 93 HA 0.00 0.04 0.32 -0.75 4.62 4.24 2joeA3 PHE 93 HB2 0.00 0.04 0.07 -0.04 3.15 3.22 2joeA3 PHE 93 HB3 0.01 0.12 0.10 -0.04 3.06 3.25 2joeA3 PHE 93 HD2 0.01 -0.01 0.06 -0.04 7.28 7.30 2joeA3 PHE 93 HE2 0.02 0.02 0.03 -0.04 7.38 7.41 2joeA3 PHE 93 HZ 0.02 0.05 0.05 -0.04 7.32 7.41 2joeA3 LYS 94 H 0.05 -0.01 -0.61 -0.55 8.42 7.30 2joeA3 LYS 94 HA 0.06 0.22 0.71 -0.75 4.32 4.55 2joeA3 LYS 94 HB2 0.02 -0.06 0.12 -0.04 1.87 1.90 2joeA3 LYS 94 HB3 0.02 0.08 0.02 -0.04 1.79 1.87 2joeA3 LYS 94 HG2 0.05 0.07 -0.01 -0.04 1.46 1.52 2joeA3 LYS 94 HG3 0.07 -0.11 -0.02 -0.04 1.46 1.36 2joeA3 LYS 94 HD2 0.02 0.01 0.03 -0.04 1.69 1.71 2joeA3 LYS 94 HD3 0.02 0.03 0.01 -0.04 1.68 1.70 2joeA3 LYS 94 HE2 0.03 0.02 -0.00 -0.04 2.99 3.00 2joeA3 LYS 94 HE3 0.05 -0.02 0.00 -0.04 2.99 2.99 2joeA3 ALA 95 H -0.01 0.11 0.02 -0.55 8.40 7.98 2joeA3 ALA 95 HA -0.02 0.13 0.45 -0.75 4.34 4.14 2joeA3 ALA 95 HB3 -0.05 0.04 0.07 -0.04 1.41 1.43 2joeA3 LEU 96 H -0.02 0.31 -0.32 -0.55 8.37 7.79 2joeA3 LEU 96 HA -0.07 0.04 0.28 -0.75 4.35 3.85 2joeA3 LEU 96 HB2 -0.05 0.25 0.07 -0.04 1.64 1.88 2joeA3 LEU 96 HB3 0.08 0.11 -0.10 -0.04 1.64 1.69 2joeA3 LEU 96 HG 0.03 -0.04 -0.08 -0.04 1.64 1.50 2joeA3 LEU 96 HD13 -0.08 -0.03 -0.06 -0.04 0.93 0.72 2joeA3 LEU 96 HD23 0.15 -0.01 -0.06 -0.04 0.89 0.93 2joeA3 GLN 97 H 0.02 0.33 -0.66 -0.55 8.47 7.61 2joeA3 GLN 97 HA 0.03 -0.01 0.25 -0.75 4.36 3.88 2joeA3 GLN 97 HB2 0.03 0.08 0.12 -0.04 2.15 2.34 2joeA3 GLN 97 HB3 0.01 0.08 0.06 -0.04 2.02 2.13 2joeA3 GLN 97 HG2 0.01 0.00 -0.01 -0.04 2.40 2.36 2joeA3 GLN 97 HG3 0.01 0.00 -0.12 -0.04 2.39 2.24 2joeA3 GLN 97 HE21 0.02 0.03 0.02 -0.04 6.97 7.00 2joeA3 GLN 97 HE22 0.02 -0.06 -0.01 -0.04 7.69 7.60 2joeA3 GLY 98 H -0.02 0.38 -0.47 -0.55 8.43 7.78 2joeA3 GLY 98 HA2 -0.01 0.08 0.37 -0.51 4.01 3.94 2joeA3 GLY 98 HA3 -0.03 0.03 0.27 -0.51 4.01 3.77 2joeA3 ILE 99 H -0.04 0.46 -0.39 -0.55 8.25 7.72 2joeA3 ILE 99 HA -0.03 0.19 0.71 -0.75 4.18 4.30 2joeA3 ILE 99 HB -0.25 -0.09 0.11 -0.04 1.89 1.62 2joeA3 ILE 99 HG12 -0.40 -0.01 -0.15 -0.04 1.49 0.89 2joeA3 ILE 99 HG13 -0.15 0.09 -0.08 -0.04 1.21 1.02 2joeA3 ILE 99 HG23 -0.18 0.00 -0.18 -0.04 0.93 0.53 2joeA3 ILE 99 HD13 -0.19 -0.01 -0.17 -0.04 0.88 0.47 2joeA3 SER 100 H 0.01 0.28 -0.15 -0.55 8.46 8.06 2joeA3 SER 100 HA 0.05 -0.01 0.50 -0.75 4.49 4.28 2joeA3 SER 100 HB2 0.04 0.08 0.07 -0.04 3.95 4.10 2joeA3 SER 100 HB3 0.07 -0.12 -0.09 -0.04 3.93 3.75 2joeA3 GLY 101 H 0.08 0.31 0.21 -0.55 8.43 8.49 2joeA3 GLY 101 HA2 0.07 0.17 0.56 -0.51 4.01 4.30 2joeA3 GLY 101 HA3 0.08 0.04 0.29 -0.51 4.01 3.90 2joeA3 ILE 102 H 0.09 0.03 -0.40 -0.55 8.25 7.43 2joeA3 ILE 102 HA 0.14 0.15 0.39 -0.75 4.18 4.10 2joeA3 ILE 102 HB 0.11 -0.01 0.11 -0.04 1.89 2.06 2joeA3 ILE 102 HG12 0.14 0.05 -0.09 -0.04 1.49 1.55 2joeA3 ILE 102 HG13 0.11 -0.06 0.02 -0.04 1.21 1.24 2joeA3 ILE 102 HG23 0.15 -0.01 -0.04 -0.04 0.93 0.99 2joeA3 ILE 102 HD13 0.15 0.00 -0.03 -0.04 0.88 0.96 2joeA3 ASN 103 H 0.10 0.62 -0.42 -0.55 8.53 8.28 2joeA3 ASN 103 HA 0.06 0.03 0.34 -0.75 4.76 4.43 2joeA3 ASN 103 HB2 0.06 0.11 -0.05 -0.04 2.88 2.96 2joeA3 ASN 103 HB3 0.07 0.03 0.14 -0.04 2.79 2.98 2joeA3 ASN 103 HD21 0.04 0.05 -0.02 -0.04 7.03 7.06 2joeA3 ASN 103 HD22 0.03 -0.02 -0.04 -0.04 7.74 7.67 2joeA3 VAL 104 H 0.07 0.43 -0.08 -0.55 8.24 8.10 2joeA3 VAL 104 HA 0.03 0.26 0.82 -0.75 4.13 4.49 2joeA3 VAL 104 HB 0.04 -0.08 -0.00 -0.04 2.12 2.04 2joeA3 VAL 104 HG13 -0.03 0.03 -0.08 -0.04 0.97 0.85 2joeA3 VAL 104 HG23 0.11 -0.00 -0.22 -0.04 0.95 0.80 2joeA3 SER 105 H 0.03 0.16 0.10 -0.55 8.46 8.21 2joeA3 SER 105 HA 0.01 0.13 0.38 -0.75 4.49 4.26 2joeA3 SER 105 HB2 -0.00 -0.11 0.07 -0.04 3.95 3.87 2joeA3 SER 105 HB3 -0.00 0.30 0.10 -0.04 3.93 4.29 2joeA3 ALA 106 H 0.02 0.29 0.10 -0.55 8.40 8.26 2joeA3 ALA 106 HA 0.03 0.12 0.40 -0.75 4.34 4.13 2joeA3 ALA 106 HB3 0.02 0.05 0.08 -0.04 1.41 1.52 2joeA3 GLU 107 H 0.00 0.04 -0.42 -0.55 8.60 7.68 2joeA3 GLU 107 HA -0.01 0.17 0.41 -0.75 4.29 4.11 2joeA3 GLU 107 HB2 -0.01 0.01 -0.03 -0.04 2.09 2.02 2joeA3 GLU 107 HB3 -0.02 0.07 0.02 -0.04 1.99 2.02 2joeA3 GLU 107 HG2 -0.00 0.06 -0.03 -0.04 2.34 2.33 2joeA3 GLU 107 HG3 -0.00 -0.11 0.02 -0.04 2.34 2.21 2joeA3 ASP 108 H -0.00 0.34 -0.31 -0.55 8.40 7.88 2joeA3 ASP 108 HA -0.04 0.11 0.27 -0.75 4.63 4.22 2joeA3 ASP 108 HB2 -0.01 0.01 0.08 -0.04 2.71 2.75 2joeA3 ASP 108 HB3 0.00 0.06 0.06 -0.04 2.70 2.78 2joeA3 ALA 109 H 0.01 0.26 -0.22 -0.55 8.40 7.90 2joeA3 ALA 109 HA -0.04 -0.01 0.38 -0.75 4.34 3.92 2joeA3 ALA 109 HB3 0.15 0.05 0.06 -0.04 1.41 1.62 2joeA3 LYS 110 H -0.06 0.22 -0.84 -0.55 8.42 7.18 2joeA3 LYS 110 HA -0.12 0.10 0.55 -0.75 4.32 4.10 2joeA3 LYS 110 HB2 -0.04 0.18 0.07 -0.04 1.87 2.03 2joeA3 LYS 110 HB3 -0.04 -0.03 0.08 -0.04 1.79 1.76 2joeA3 LYS 110 HG2 -0.00 0.14 0.09 -0.04 1.46 1.64 2joeA3 LYS 110 HG3 -0.00 -0.06 0.02 -0.04 1.46 1.38 2joeA3 LYS 110 HD2 0.02 -0.04 -0.01 -0.04 1.69 1.62 2joeA3 LYS 110 HD3 0.03 -0.01 -0.16 -0.04 1.68 1.51 2joeA3 LYS 110 HE2 0.02 -0.06 0.00 -0.04 2.99 2.92 2joeA3 LYS 110 HE3 0.05 0.07 0.06 -0.04 2.99 3.13 2joeA3 LYS 111 H -0.13 0.26 -0.31 -0.55 8.42 7.68 2joeA3 LYS 111 HA -0.10 0.08 0.52 -0.75 4.32 4.08 2joeA3 LYS 111 HB2 -0.10 0.07 0.08 -0.04 1.87 1.87 2joeA3 LYS 111 HB3 -0.08 -0.04 0.04 -0.04 1.79 1.67 2joeA3 LYS 111 HG2 -0.06 -0.01 -0.01 -0.04 1.46 1.34 2joeA3 LYS 111 HG3 -0.07 0.16 0.11 -0.04 1.46 1.63 2joeA3 LYS 111 HD2 -0.05 -0.02 0.04 -0.04 1.69 1.62 2joeA3 LYS 111 HD3 -0.05 -0.01 -0.02 -0.04 1.68 1.56 2joeA3 LYS 111 HE2 -0.03 0.03 -0.10 -0.04 2.99 2.84 2joeA3 LYS 111 HE3 -0.04 -0.08 -0.34 -0.04 2.99 2.49 2joeA3 GLY 112 H -0.31 0.13 -0.30 -0.55 8.43 7.40 2joeA3 GLY 112 HA2 -0.55 0.00 0.30 -0.51 4.01 3.25 2joeA3 GLY 112 HA3 -0.18 0.21 0.72 -0.51 4.01 4.25 2joeA3 ILE 113 H -0.26 0.18 0.09 -0.55 8.25 7.71 2joeA3 ILE 113 HA -0.02 0.02 0.42 -0.75 4.18 3.84 2joeA3 ILE 113 HB 0.29 0.03 0.19 -0.04 1.89 2.35 2joeA3 ILE 113 HG12 0.05 0.04 0.10 -0.04 1.49 1.63 2joeA3 ILE 113 HG13 0.25 0.00 0.02 -0.04 1.21 1.43 2joeA3 ILE 113 HG23 0.11 -0.01 -0.10 -0.04 0.93 0.89 2joeA3 ILE 113 HD13 0.02 -0.00 -0.20 -0.04 0.88 0.65 2joeA3 THR 114 H -0.04 0.17 0.29 -0.55 8.28 8.16 2joeA3 THR 114 HA 0.01 0.12 0.86 -0.75 4.39 4.63 2joeA3 THR 114 HB -0.03 0.00 0.18 -0.04 4.32 4.43 2joeA3 THR 114 HG23 -0.00 0.05 -0.21 -0.04 1.22 1.02 2joeA3 MET 115 H -0.08 0.51 0.23 -0.55 8.47 8.58 2joeA3 MET 115 HA -0.25 0.08 0.46 -0.75 4.52 4.05 2joeA3 MET 115 HB2 -0.35 0.07 -0.04 -0.04 2.15 1.79 2joeA3 MET 115 HB3 -0.28 0.07 0.05 -0.04 2.03 1.82 2joeA3 MET 115 HG2 -1.28 0.09 -0.09 -0.04 2.63 1.31 2joeA3 MET 115 HG3 -0.45 -0.03 -0.11 -0.04 2.56 1.93 2joeA3 MET 115 HE3 -0.28 0.01 -0.05 -0.04 2.10 1.75 2joeA3 ALA 116 H -0.11 0.13 -0.03 -0.55 8.40 7.84 2joeA3 ALA 116 HA -0.11 0.11 0.34 -0.75 4.34 3.92 2joeA3 ALA 116 HB3 -0.06 0.03 0.05 -0.04 1.41 1.39 2joeA3 GLN 117 H -0.08 0.04 -0.36 -0.55 8.47 7.52 2joeA3 GLN 117 HA -0.07 0.11 0.42 -0.75 4.36 4.07 2joeA3 GLN 117 HB2 -0.06 -0.03 0.14 -0.04 2.15 2.16 2joeA3 GLN 117 HB3 -0.05 0.02 -0.04 -0.04 2.02 1.92 2joeA3 GLN 117 HG2 -0.06 0.11 -0.03 -0.04 2.40 2.37 2joeA3 GLN 117 HG3 -0.05 0.01 -0.00 -0.04 2.39 2.31 2joeA3 GLN 117 HE21 -0.06 0.34 0.13 -0.04 6.97 7.34 2joeA3 GLN 117 HE22 -0.05 -0.01 -0.01 -0.04 7.69 7.58 2joeA3 MET 118 H -0.13 0.33 -0.07 -0.55 8.47 8.05 2joeA3 MET 118 HA -0.11 -0.01 0.23 -0.75 4.52 3.87 2joeA3 MET 118 HB2 -0.43 0.07 0.12 -0.04 2.15 1.87 2joeA3 MET 118 HB3 -0.71 0.00 -0.02 -0.04 2.03 1.25 2joeA3 MET 118 HG2 -0.10 0.06 0.05 -0.04 2.63 2.61 2joeA3 MET 118 HG3 -0.24 -0.00 -0.04 -0.04 2.56 2.23 2joeA3 MET 118 HE3 0.16 -0.00 -0.06 -0.04 2.10 2.16 2joeA3 GLU 119 H -0.21 0.64 -0.26 -0.55 8.60 8.23 2joeA3 GLU 119 HA -0.15 0.01 0.37 -0.75 4.29 3.77 2joeA3 GLU 119 HB2 -0.13 0.09 0.14 -0.04 2.09 2.14 2joeA3 GLU 119 HB3 -0.10 0.01 -0.02 -0.04 1.99 1.84 2joeA3 GLU 119 HG2 -0.25 0.00 0.01 -0.04 2.34 2.07 2joeA3 GLU 119 HG3 -0.17 -0.03 -0.07 -0.04 2.34 2.03 2joeA3 LEU 120 H -0.10 0.49 -0.01 -0.55 8.37 8.21 2joeA3 LEU 120 HA -0.07 0.06 0.37 -0.75 4.35 3.95 2joeA3 LEU 120 HB2 -0.07 0.15 0.20 -0.04 1.64 1.89 2joeA3 LEU 120 HB3 -0.06 -0.02 0.00 -0.04 1.64 1.52 2joeA3 LEU 120 HG -0.05 -0.00 0.03 -0.04 1.64 1.58 2joeA3 LEU 120 HD13 -0.06 0.01 0.04 -0.04 0.93 0.88 2joeA3 LEU 120 HD23 -0.04 -0.01 -0.00 -0.04 0.89 0.80 2joeA3 VAL 121 H -0.08 0.67 -0.17 -0.55 8.24 8.11 2joeA3 VAL 121 HA -0.06 0.07 0.32 -0.75 4.13 3.70 2joeA3 VAL 121 HB -0.05 0.12 -0.13 -0.04 2.12 2.02 2joeA3 VAL 121 HG13 0.00 -0.02 -0.21 -0.04 0.97 0.71 2joeA3 VAL 121 HG23 -0.04 -0.01 -0.04 -0.04 0.95 0.82 2joeA3 MET 122 H -0.09 0.73 -0.03 -0.55 8.47 8.53 2joeA3 MET 122 HA -0.05 0.04 0.48 -0.75 4.52 4.24 2joeA3 MET 122 HB2 -0.12 0.38 0.18 -0.04 2.15 2.54 2joeA3 MET 122 HB3 -0.16 -0.04 -0.04 -0.04 2.03 1.75 2joeA3 MET 122 HG2 -0.08 -0.03 -0.03 -0.04 2.63 2.44 2joeA3 MET 122 HG3 0.14 -0.03 -0.01 -0.04 2.56 2.63 2joeA3 MET 122 HE3 0.32 -0.01 -0.09 -0.04 2.10 2.28 2joeA3 LYS 123 H -0.10 0.45 -0.23 -0.55 8.42 7.99 2joeA3 LYS 123 HA -0.10 0.11 0.67 -0.75 4.32 4.24 2joeA3 LYS 123 HB2 -0.07 0.09 0.10 -0.04 1.87 1.96 2joeA3 LYS 123 HB3 -0.06 -0.03 0.11 -0.04 1.79 1.77 2joeA3 LYS 123 HG2 -0.04 0.04 0.05 -0.04 1.46 1.46 2joeA3 LYS 123 HG3 -0.07 0.18 0.12 -0.04 1.46 1.66 2joeA3 LYS 123 HD2 -0.04 -0.01 -0.04 -0.04 1.69 1.55 2joeA3 LYS 123 HD3 -0.03 -0.02 0.02 -0.04 1.68 1.60 2joeA3 LYS 123 HE2 -0.04 -0.03 -0.00 -0.04 2.99 2.88 2joeA3 LYS 123 HE3 -0.02 -0.03 -0.01 -0.04 2.99 2.89 2joeA3 ALA 124 H -0.12 0.17 -0.53 -0.55 8.40 7.37 2joeA3 ALA 124 HA -0.09 0.08 0.65 -0.75 4.34 4.22 2joeA3 ALA 124 HB3 -0.08 0.04 0.13 -0.04 1.41 1.46 2joeA3 ALA 125 H -0.29 0.18 -0.28 -0.55 8.40 7.47 2joeA3 ALA 125 HA -0.28 0.13 0.67 -0.75 4.34 4.11 2joeA3 ALA 125 HB3 -0.85 -0.01 0.09 -0.04 1.41 0.60 2joeA3 GLY 126 H -0.32 0.09 -0.35 -0.55 8.43 7.30 2joeA3 GLY 126 HA2 -0.11 0.08 0.23 -0.51 4.01 3.69 2joeA3 GLY 126 HA3 -0.14 0.13 0.68 -0.51 4.01 4.16 2joeA3 PHE 127 H -0.29 0.48 0.18 -0.55 8.34 8.16 2joeA3 PHE 127 HA 0.03 0.11 0.61 -0.75 4.62 4.61 2joeA3 PHE 127 HB2 -0.42 -0.02 -0.03 -0.04 3.15 2.64 2joeA3 PHE 127 HB3 -0.35 -0.06 -0.06 -0.04 3.06 2.54 2joeA3 PHE 127 HD2 -0.18 -0.02 -0.08 -0.04 7.28 6.96 2joeA3 PHE 127 HE2 0.06 -0.02 -0.09 -0.04 7.38 7.29 2joeA3 PHE 127 HZ 0.08 0.01 -0.06 -0.04 7.32 7.32 2joeA3 LYS 128 H 0.28 0.16 0.12 -0.55 8.42 8.43 2joeA3 LYS 128 HA 0.10 0.16 0.93 -0.75 4.32 4.75 2joeA3 LYS 128 HB2 0.09 0.05 -0.05 -0.04 1.87 1.93 2joeA3 LYS 128 HB3 0.12 0.01 0.12 -0.04 1.79 2.00 2joeA3 LYS 128 HG2 0.09 0.29 -0.07 -0.04 1.46 1.73 2joeA3 LYS 128 HG3 0.07 -0.06 0.08 -0.04 1.46 1.50 2joeA3 LYS 128 HD2 0.05 -0.03 0.02 -0.04 1.69 1.69 2joeA3 LYS 128 HD3 0.06 -0.02 0.02 -0.04 1.68 1.69 2joeA3 LYS 128 HE2 0.05 -0.05 0.03 -0.04 2.99 2.98 2joeA3 LYS 128 HE3 0.08 -0.02 0.04 -0.04 2.99 3.05 2joeA3 GLU 129 H 0.10 0.13 0.14 -0.55 8.60 8.43 2joeA3 GLU 129 HA 0.21 0.02 0.54 -0.75 4.29 4.31 2joeA3 GLU 129 HB2 0.09 0.02 0.10 -0.04 2.09 2.25 2joeA3 GLU 129 HB3 0.10 0.01 0.02 -0.04 1.99 2.08 2joeA3 GLU 129 HG2 0.10 0.01 0.01 -0.04 2.34 2.42 2joeA3 GLU 129 HG3 0.16 -0.02 -0.03 -0.04 2.34 2.40 2joeA3 VAL 130 H 0.12 0.53 0.49 -0.55 8.24 8.83 2joeA3 VAL 130 HA 0.06 0.15 0.73 -0.75 4.13 4.32 2joeA3 VAL 130 HB 0.02 -0.10 -0.21 -0.04 2.12 1.79 2joeA3 VAL 130 HG13 0.01 0.08 -0.10 -0.04 0.97 0.91 2joeA3 VAL 130 HG23 0.04 -0.00 -0.13 -0.04 0.95 0.81 2joeA3 LYS 131 H 0.07 0.66 0.38 -0.55 8.42 8.99 2joeA3 LYS 131 HA 0.06 -0.19 0.44 -0.75 4.32 3.88 2joeA3 LYS 131 HB2 0.06 0.19 -0.15 -0.04 1.87 1.93 2joeA3 LYS 131 HB3 0.04 -0.07 0.15 -0.04 1.79 1.87 2joeA3 LYS 131 HG2 0.08 -0.04 0.23 -0.04 1.46 1.69 2joeA3 LYS 131 HG3 0.08 -0.02 0.03 -0.04 1.46 1.52 2joeA3 LYS 131 HD2 0.05 0.02 0.01 -0.04 1.69 1.73 2joeA3 LYS 131 HD3 0.04 -0.01 0.07 -0.04 1.68 1.74 2joeA3 LYS 131 HE2 0.08 0.27 0.19 -0.04 2.99 3.49 2joeA3 LYS 131 HE3 0.08 -0.04 0.06 -0.04 2.99 3.05 2joeA3 LEU 132 H 0.03 0.17 0.07 -0.55 8.37 8.10 2joeA3 LEU 132 HA 0.04 0.16 0.88 -0.75 4.35 4.68 2joeA3 LEU 132 HB2 0.03 0.02 0.18 -0.04 1.64 1.83 2joeA3 LEU 132 HB3 0.02 0.13 0.01 -0.04 1.64 1.76 2joeA3 LEU 132 HG -0.04 0.01 -0.26 -0.04 1.64 1.30 2joeA3 LEU 132 HD13 0.02 -0.05 -0.01 -0.04 0.93 0.86 2joeA3 LEU 132 HD23 -0.15 -0.00 -0.05 -0.04 0.89 0.65 2joeA3 GLU 133 H 0.13 0.28 0.01 -0.55 8.60 8.47 2joeA3 GLU 133 HA 0.05 0.14 0.62 -0.75 4.29 4.35 2joeA3 GLU 133 HB2 0.06 0.06 0.01 -0.04 2.09 2.18 2joeA3 GLU 133 HB3 0.14 0.01 0.04 -0.04 1.99 2.14 2joeA3 GLU 133 HG2 -0.10 -0.03 -0.08 -0.04 2.34 2.09 2joeA3 GLU 133 HG3 -0.01 -0.00 0.06 -0.04 2.34 2.35 2joeA3 HIS 134 H 0.29 0.01 -0.10 -0.55 8.41 8.07 2joeA3 HIS 134 HA 0.08 0.09 0.59 -0.75 4.63 4.63 2joeA3 HIS 134 HB2 0.11 -0.02 0.16 -0.04 3.26 3.47 2joeA3 HIS 134 HB3 0.15 0.02 0.07 -0.04 3.20 3.40 2joeA3 HIS 134 HD2 0.03 -0.09 -0.01 -0.04 6.97 6.86 2joeA3 HIS 134 HE1 0.02 0.00 -0.02 -0.04 7.75 7.71 2joeA3 HIS 135 H -0.02 0.33 0.11 -0.55 8.41 8.29 2joeA3 HIS 135 HA 0.05 -0.02 0.32 -0.75 4.63 4.23 2joeA3 HIS 135 HB2 -0.04 0.17 -0.30 -0.04 3.26 3.06 2joeA3 HIS 135 HB3 -0.15 0.10 0.09 -0.04 3.20 3.20 2joeA3 HIS 135 HD2 0.03 -0.04 -0.14 -0.04 6.97 6.77 2joeA3 HIS 135 HE1 -0.03 -0.00 0.01 -0.04 7.75 7.68 2joeA3 HIS 136 H 0.19 0.06 0.12 -0.55 8.41 8.23 2joeA3 HIS 136 HA 0.07 0.15 0.69 -0.75 4.63 4.78 2joeA3 HIS 136 HB2 0.00 -0.04 0.09 -0.04 3.26 3.27 2joeA3 HIS 136 HB3 0.02 0.01 -0.04 -0.04 3.20 3.15 2joeA3 HIS 136 HD2 0.00 -0.04 -0.20 -0.04 6.97 6.69 2joeA3 HIS 136 HE1 0.03 -0.03 0.00 -0.04 7.75 7.72 2joeA3 HIS 137 H 0.08 0.18 0.04 -0.55 8.41 8.16 2joeA3 HIS 137 HA -0.04 0.25 0.90 -0.75 4.63 4.99 2joeA3 HIS 137 HB2 -0.24 -0.15 0.11 -0.04 3.26 2.94 2joeA3 HIS 137 HB3 -0.31 0.02 -0.01 -0.04 3.20 2.86 2joeA3 HIS 137 HD2 -0.01 0.08 -0.24 -0.04 6.97 6.76 2joeA3 HIS 137 HE1 -0.02 -0.06 -0.06 -0.04 7.75 7.57 2joeA3 HIS 138 H -0.09 0.12 0.12 -0.55 8.41 8.01 2joeA3 HIS 138 HA -0.06 0.14 0.46 -0.75 4.63 4.42 2joeA3 HIS 138 HB2 0.05 -0.05 0.03 -0.04 3.26 3.25 2joeA3 HIS 138 HB3 -0.05 0.03 0.00 -0.04 3.20 3.14 2joeA3 HIS 138 HD2 -0.02 0.05 -0.04 -0.04 6.97 6.93 2joeA3 HIS 138 HE1 -0.03 -0.00 -0.03 -0.04 7.75 7.64 2joeA3 HIS 139 H 0.13 0.07 -0.21 -0.55 8.41 7.86 2joeA3 HIS 139 HA 0.10 0.27 0.30 -0.75 4.63 4.54 2joeA3 HIS 139 HB2 0.05 -0.06 -0.08 -0.04 3.26 3.13 2joeA3 HIS 139 HB3 0.08 0.03 0.03 -0.04 3.20 3.30 2joeA3 HIS 139 HD2 0.05 0.00 0.04 -0.04 6.97 7.02 2joeA3 HIS 139 HE1 0.01 -0.02 -0.09 -0.04 7.75 7.61