============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. PHE 21 1.000 -4.042 0.027 -7.894 -99.200 -91.000 TYR 43 0.840 -2.373 2.281 10.266 -99.200 -91.000 PHE 46 1.000 4.467 -1.639 0.162 -99.200 -91.000 PHE 53 1.000 -5.224 -8.819 -6.312 -99.200 -91.000 TYR 77 0.840 5.005 -9.554 4.353 -99.200 -91.000 HIS 78 0.900 0.469 -7.478 0.524 -99.200 -91.000 HIS 132 0.900 5.201 3.578 -0.950 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x3bA5 GLY 1 HA2 -0.00 -0.08 0.23 -0.51 4.01 3.64 1x3bA5 GLY 1 HA3 -0.00 -0.04 0.13 -0.51 4.01 3.59 1x3bA5 SER 2 H -0.00 0.21 0.14 -0.55 8.46 8.26 1x3bA5 SER 2 HA -0.00 0.17 0.79 -0.75 4.49 4.70 1x3bA5 SER 2 HB2 -0.00 0.01 -0.18 -0.04 3.95 3.74 1x3bA5 SER 2 HB3 -0.00 -0.02 -0.09 -0.04 3.93 3.77 1x3bA5 SER 3 H -0.00 0.25 0.08 -0.55 8.46 8.25 1x3bA5 SER 3 HA -0.00 0.16 0.92 -0.75 4.49 4.81 1x3bA5 SER 3 HB2 -0.00 -0.02 -0.02 -0.04 3.95 3.87 1x3bA5 SER 3 HB3 -0.00 0.00 -0.01 -0.04 3.93 3.89 1x3bA5 GLY 4 H -0.00 0.27 0.17 -0.55 8.43 8.32 1x3bA5 GLY 4 HA2 0.00 0.03 0.29 -0.51 4.01 3.83 1x3bA5 GLY 4 HA3 0.00 0.17 0.75 -0.51 4.01 4.42 1x3bA5 SER 5 H 0.00 0.24 0.06 -0.55 8.46 8.22 1x3bA5 SER 5 HA 0.00 0.11 0.62 -0.75 4.49 4.46 1x3bA5 SER 5 HB2 0.00 -0.03 -0.26 -0.04 3.95 3.62 1x3bA5 SER 5 HB3 0.00 0.00 0.05 -0.04 3.93 3.94 1x3bA5 SER 6 H 0.00 0.27 0.04 -0.55 8.46 8.23 1x3bA5 SER 6 HA 0.00 0.04 0.47 -0.75 4.49 4.25 1x3bA5 SER 6 HB2 -0.00 -0.05 -0.10 -0.04 3.95 3.75 1x3bA5 SER 6 HB3 -0.00 0.07 0.00 -0.04 3.93 3.96 1x3bA5 GLY 7 H 0.00 0.14 0.03 -0.55 8.43 8.05 1x3bA5 GLY 7 HA2 -0.00 0.22 0.75 -0.51 4.01 4.46 1x3bA5 GLY 7 HA3 0.00 -0.02 0.32 -0.51 4.01 3.80 1x3bA5 MET 8 H 0.00 0.23 0.06 -0.55 8.47 8.21 1x3bA5 MET 8 HA -0.00 0.09 0.48 -0.75 4.52 4.34 1x3bA5 MET 8 HB2 -0.00 -0.03 -0.19 -0.04 2.15 1.89 1x3bA5 MET 8 HB3 -0.00 -0.04 -0.08 -0.04 2.03 1.86 1x3bA5 MET 8 HG2 -0.00 -0.02 0.10 -0.04 2.63 2.66 1x3bA5 MET 8 HG3 -0.00 0.24 -0.00 -0.04 2.56 2.76 1x3bA5 MET 8 HE3 -0.00 0.00 -0.05 -0.04 2.10 2.01 1x3bA5 GLY 9 H -0.00 0.28 -0.01 -0.55 8.43 8.15 1x3bA5 GLY 9 HA2 0.00 0.14 0.85 -0.51 4.01 4.49 1x3bA5 GLY 9 HA3 0.01 0.07 0.24 -0.51 4.01 3.81 1x3bA5 THR 10 H 0.00 0.20 0.07 -0.55 8.28 8.01 1x3bA5 THR 10 HA 0.00 -0.17 0.42 -0.75 4.39 3.89 1x3bA5 THR 10 HB 0.01 0.15 0.09 -0.04 4.32 4.53 1x3bA5 THR 10 HG23 0.01 0.05 0.01 -0.04 1.22 1.25 1x3bA5 VAL 11 H 0.00 0.09 0.12 -0.55 8.24 7.91 1x3bA5 VAL 11 HA -0.03 0.13 0.27 -0.75 4.13 3.74 1x3bA5 VAL 11 HB -0.03 -0.01 -0.01 -0.04 2.12 2.03 1x3bA5 VAL 11 HG13 0.04 -0.03 0.04 -0.04 0.97 0.97 1x3bA5 VAL 11 HG23 -0.03 0.05 -0.10 -0.04 0.95 0.83 1x3bA5 MET 12 H 0.01 0.22 -0.21 -0.55 8.47 7.94 1x3bA5 MET 12 HA -0.00 0.09 0.33 -0.75 4.52 4.19 1x3bA5 MET 12 HB2 0.00 0.09 0.00 -0.04 2.15 2.21 1x3bA5 MET 12 HB3 0.00 -0.01 -0.13 -0.04 2.03 1.86 1x3bA5 MET 12 HG2 -0.01 0.05 -0.05 -0.04 2.63 2.58 1x3bA5 MET 12 HG3 -0.01 0.03 -0.08 -0.04 2.56 2.46 1x3bA5 MET 12 HE3 0.01 -0.01 -0.09 -0.04 2.10 1.97 1x3bA5 ASP 13 H 0.01 0.03 -0.21 -0.55 8.40 7.68 1x3bA5 ASP 13 HA 0.01 0.04 0.32 -0.75 4.63 4.25 1x3bA5 ASP 13 HB2 0.01 -0.02 0.06 -0.04 2.71 2.72 1x3bA5 ASP 13 HB3 0.01 0.04 -0.03 -0.04 2.70 2.68 1x3bA5 VAL 14 H 0.01 1.06 -0.37 -0.55 8.24 8.38 1x3bA5 VAL 14 HA 0.03 -0.07 0.25 -0.75 4.13 3.59 1x3bA5 VAL 14 HB -0.00 0.27 0.02 -0.04 2.12 2.37 1x3bA5 VAL 14 HG13 0.03 -0.03 -0.13 -0.04 0.97 0.80 1x3bA5 VAL 14 HG23 0.00 -0.09 -0.10 -0.04 0.95 0.73 1x3bA5 LEU 15 H 0.04 0.45 -0.59 -0.55 8.37 7.72 1x3bA5 LEU 15 HA 0.25 -0.02 0.56 -0.75 4.35 4.37 1x3bA5 LEU 15 HB2 0.04 0.07 0.15 -0.04 1.64 1.87 1x3bA5 LEU 15 HB3 0.09 -0.04 0.08 -0.04 1.64 1.74 1x3bA5 LEU 15 HG -0.01 0.26 0.06 -0.04 1.64 1.91 1x3bA5 LEU 15 HD13 -0.01 -0.05 -0.09 -0.04 0.93 0.74 1x3bA5 LEU 15 HD23 -0.13 -0.04 -0.08 -0.04 0.89 0.60 1x3bA5 LYS 16 H 0.04 0.24 0.09 -0.55 8.42 8.24 1x3bA5 LYS 16 HA 0.03 0.04 0.44 -0.75 4.32 4.07 1x3bA5 LYS 16 HB2 0.02 -0.05 0.18 -0.04 1.87 1.97 1x3bA5 LYS 16 HB3 0.01 -0.04 -0.00 -0.04 1.79 1.72 1x3bA5 LYS 16 HG2 0.01 -0.02 -0.00 -0.04 1.46 1.40 1x3bA5 LYS 16 HG3 0.02 0.05 -0.04 -0.04 1.46 1.46 1x3bA5 LYS 16 HD2 0.01 -0.09 -0.18 -0.04 1.69 1.39 1x3bA5 LYS 16 HD3 0.01 -0.00 -0.05 -0.04 1.68 1.59 1x3bA5 LYS 16 HE2 0.00 0.04 -0.05 -0.04 2.99 2.94 1x3bA5 LYS 16 HE3 0.00 -0.05 -0.07 -0.04 2.99 2.83 1x3bA5 GLY 17 H 0.03 0.88 -0.05 -0.55 8.43 8.74 1x3bA5 GLY 17 HA2 0.00 -0.06 0.28 -0.51 4.01 3.72 1x3bA5 GLY 17 HA3 0.02 -0.06 0.21 -0.51 4.01 3.66 1x3bA5 ASP 18 H 0.05 0.35 -0.17 -0.55 8.40 8.09 1x3bA5 ASP 18 HA -0.07 -0.02 0.42 -0.75 4.63 4.20 1x3bA5 ASP 18 HB2 0.10 0.21 0.11 -0.04 2.71 3.09 1x3bA5 ASP 18 HB3 -0.42 -0.24 -0.02 -0.04 2.70 1.97 1x3bA5 ASN 19 H -0.13 0.07 0.20 -0.55 8.53 8.12 1x3bA5 ASN 19 HA -0.07 0.27 0.50 -0.75 4.76 4.70 1x3bA5 ASN 19 HB2 -0.08 0.01 0.17 -0.04 2.88 2.94 1x3bA5 ASN 19 HB3 -0.10 -0.04 -0.04 -0.04 2.79 2.58 1x3bA5 ASN 19 HD21 -0.06 -0.04 -0.01 -0.04 7.03 6.88 1x3bA5 ASN 19 HD22 -0.04 0.01 0.02 -0.04 7.74 7.68 1x3bA5 ARG 20 H -0.32 0.07 0.02 -0.55 8.46 7.67 1x3bA5 ARG 20 HA -0.20 0.00 0.34 -0.75 4.34 3.73 1x3bA5 ARG 20 HB2 -1.41 0.08 -0.00 -0.04 1.90 0.53 1x3bA5 ARG 20 HB3 -0.43 -0.07 0.08 -0.04 1.80 1.34 1x3bA5 ARG 20 HG2 -0.19 -0.01 0.08 -0.04 1.67 1.52 1x3bA5 ARG 20 HG3 -0.23 -0.04 0.12 -0.04 1.67 1.48 1x3bA5 ARG 20 HD2 -0.16 0.04 0.05 -0.04 3.22 3.10 1x3bA5 ARG 20 HD3 -0.34 -0.06 0.08 -0.04 3.22 2.86 1x3bA5 PHE 21 H -0.35 0.18 -0.94 -0.55 8.34 6.68 1x3bA5 PHE 21 HA -0.02 0.12 0.82 -0.75 4.62 4.79 1x3bA5 PHE 21 HB2 0.01 0.28 0.19 -0.04 3.15 3.59 1x3bA5 PHE 21 HB3 0.04 -0.09 0.10 -0.04 3.06 3.06 1x3bA5 PHE 21 HD2 0.05 0.20 -0.15 -0.04 7.28 7.34 1x3bA5 PHE 21 HE2 0.04 -0.03 -0.12 -0.04 7.38 7.23 1x3bA5 PHE 21 HZ 0.04 -0.03 -0.05 -0.04 7.32 7.24 1x3bA5 SER 22 H -0.06 0.30 -0.18 -0.55 8.46 7.98 1x3bA5 SER 22 HA -0.01 0.30 0.73 -0.75 4.49 4.76 1x3bA5 SER 22 HB2 -0.05 -0.04 0.05 -0.04 3.95 3.87 1x3bA5 SER 22 HB3 -0.05 0.10 0.18 -0.04 3.93 4.12 1x3bA5 MET 23 H -0.15 0.18 0.09 -0.55 8.47 8.04 1x3bA5 MET 23 HA -0.11 0.06 0.31 -0.75 4.52 4.03 1x3bA5 MET 23 HB2 -0.55 -0.01 0.07 -0.04 2.15 1.62 1x3bA5 MET 23 HB3 -0.31 0.05 -0.03 -0.04 2.03 1.70 1x3bA5 MET 23 HG2 -0.12 0.04 0.04 -0.04 2.63 2.55 1x3bA5 MET 23 HG3 -0.14 -0.03 0.10 -0.04 2.56 2.45 1x3bA5 MET 23 HE3 -0.15 0.01 -0.03 -0.04 2.10 1.89 1x3bA5 LEU 24 H -0.22 0.08 -0.55 -0.55 8.37 7.14 1x3bA5 LEU 24 HA 0.10 0.05 0.29 -0.75 4.35 4.03 1x3bA5 LEU 24 HB2 0.30 0.03 0.01 -0.04 1.64 1.95 1x3bA5 LEU 24 HB3 0.10 0.05 -0.11 -0.04 1.64 1.63 1x3bA5 LEU 24 HG 0.06 0.01 -0.31 -0.04 1.64 1.36 1x3bA5 LEU 24 HD13 0.09 -0.01 -0.06 -0.04 0.93 0.91 1x3bA5 LEU 24 HD23 0.07 0.02 -0.02 -0.04 0.89 0.92 1x3bA5 VAL 25 H 0.02 0.40 -0.25 -0.55 8.24 7.86 1x3bA5 VAL 25 HA 0.02 -0.07 0.31 -0.75 4.13 3.64 1x3bA5 VAL 25 HB 0.00 0.21 0.13 -0.04 2.12 2.43 1x3bA5 VAL 25 HG13 0.01 -0.05 -0.13 -0.04 0.97 0.76 1x3bA5 VAL 25 HG23 0.04 0.07 -0.04 -0.04 0.95 0.97 1x3bA5 ALA 26 H -0.02 0.38 -0.32 -0.55 8.40 7.90 1x3bA5 ALA 26 HA -0.01 -0.05 0.33 -0.75 4.34 3.86 1x3bA5 ALA 26 HB3 -0.02 0.02 0.07 -0.04 1.41 1.44 1x3bA5 ALA 27 H 0.01 0.52 -0.20 -0.55 8.40 8.20 1x3bA5 ALA 27 HA 0.02 0.05 0.39 -0.75 4.34 4.05 1x3bA5 ALA 27 HB3 0.06 -0.01 0.06 -0.04 1.41 1.48 1x3bA5 ILE 28 H 0.02 0.46 -0.07 -0.55 8.25 8.11 1x3bA5 ILE 28 HA 0.00 0.01 0.42 -0.75 4.18 3.86 1x3bA5 ILE 28 HB 0.00 0.12 0.16 -0.04 1.89 2.14 1x3bA5 ILE 28 HG12 0.00 -0.02 -0.08 -0.04 1.49 1.35 1x3bA5 ILE 28 HG13 0.01 0.04 -0.07 -0.04 1.21 1.16 1x3bA5 ILE 28 HG23 -0.01 -0.09 -0.11 -0.04 0.93 0.67 1x3bA5 ILE 28 HD13 0.01 -0.01 -0.21 -0.04 0.88 0.64 1x3bA5 GLN 29 H 0.00 1.06 0.07 -0.55 8.47 9.05 1x3bA5 GLN 29 HA -0.00 -0.14 0.37 -0.75 4.36 3.83 1x3bA5 GLN 29 HB2 -0.00 0.05 -0.02 -0.04 2.15 2.14 1x3bA5 GLN 29 HB3 -0.00 0.10 0.00 -0.04 2.02 2.08 1x3bA5 GLN 29 HG2 -0.00 -0.11 0.04 -0.04 2.40 2.29 1x3bA5 GLN 29 HG3 -0.00 -0.00 -0.04 -0.04 2.39 2.31 1x3bA5 GLN 29 HE21 -0.00 -0.01 -0.04 -0.04 6.97 6.88 1x3bA5 GLN 29 HE22 -0.00 0.01 -0.03 -0.04 7.69 7.62 1x3bA5 SER 30 H 0.00 0.78 -0.16 -0.55 8.46 8.53 1x3bA5 SER 30 HA 0.00 0.02 0.47 -0.75 4.49 4.22 1x3bA5 SER 30 HB2 0.01 0.21 0.16 -0.04 3.95 4.28 1x3bA5 SER 30 HB3 0.01 0.03 0.04 -0.04 3.93 3.97 1x3bA5 ALA 31 H 0.01 0.75 -0.01 -0.55 8.40 8.60 1x3bA5 ALA 31 HA 0.00 -0.02 0.43 -0.75 4.34 4.01 1x3bA5 ALA 31 HB3 0.01 -0.03 0.11 -0.04 1.41 1.45 1x3bA5 GLY 32 H -0.00 0.38 -0.55 -0.55 8.43 7.71 1x3bA5 GLY 32 HA2 -0.01 0.00 0.29 -0.51 4.01 3.78 1x3bA5 GLY 32 HA3 -0.01 0.10 0.48 -0.51 4.01 4.07 1x3bA5 LEU 33 H -0.02 0.39 0.05 -0.55 8.37 8.25 1x3bA5 LEU 33 HA -0.05 0.23 0.80 -0.75 4.35 4.58 1x3bA5 LEU 33 HB2 -0.02 0.01 -0.00 -0.04 1.64 1.58 1x3bA5 LEU 33 HB3 -0.06 -0.02 -0.10 -0.04 1.64 1.42 1x3bA5 LEU 33 HG -0.03 0.12 -0.26 -0.04 1.64 1.44 1x3bA5 LEU 33 HD13 -0.00 0.01 -0.10 -0.04 0.93 0.80 1x3bA5 LEU 33 HD23 -0.09 -0.01 -0.05 -0.04 0.89 0.70 1x3bA5 THR 34 H -0.02 0.15 -0.11 -0.55 8.28 7.76 1x3bA5 THR 34 HA -0.02 0.05 0.21 -0.75 4.39 3.87 1x3bA5 THR 34 HB -0.01 0.02 0.00 -0.04 4.32 4.30 1x3bA5 THR 34 HG23 -0.00 0.01 -0.19 -0.04 1.22 1.00 1x3bA5 GLU 35 H -0.02 0.14 -0.36 -0.55 8.60 7.82 1x3bA5 GLU 35 HA -0.01 0.05 0.27 -0.75 4.29 3.85 1x3bA5 GLU 35 HB2 -0.01 0.04 -0.02 -0.04 2.09 2.06 1x3bA5 GLU 35 HB3 -0.01 0.08 -0.09 -0.04 1.99 1.92 1x3bA5 GLU 35 HG2 -0.00 -0.04 -0.02 -0.04 2.34 2.24 1x3bA5 GLU 35 HG3 -0.00 0.05 -0.02 -0.04 2.34 2.32 1x3bA5 THR 36 H -0.05 0.15 -0.25 -0.55 8.28 7.59 1x3bA5 THR 36 HA -0.04 0.03 0.38 -0.75 4.39 4.01 1x3bA5 THR 36 HB -0.13 0.07 0.15 -0.04 4.32 4.37 1x3bA5 THR 36 HG23 -0.39 -0.01 -0.06 -0.04 1.22 0.72 1x3bA5 LEU 37 H -0.08 0.52 -0.45 -0.55 8.37 7.81 1x3bA5 LEU 37 HA -0.02 0.16 0.65 -0.75 4.35 4.39 1x3bA5 LEU 37 HB2 -0.05 -0.01 -0.04 -0.04 1.64 1.50 1x3bA5 LEU 37 HB3 -0.01 -0.18 0.09 -0.04 1.64 1.49 1x3bA5 LEU 37 HG -0.23 0.04 -0.21 -0.04 1.64 1.20 1x3bA5 LEU 37 HD13 -0.05 -0.04 -0.18 -0.04 0.93 0.61 1x3bA5 LEU 37 HD23 -0.18 0.00 -0.10 -0.04 0.89 0.57 1x3bA5 ASN 38 H 0.00 0.63 -0.41 -0.55 8.53 8.21 1x3bA5 ASN 38 HA 0.02 -0.02 0.87 -0.75 4.76 4.88 1x3bA5 ASN 38 HB2 0.00 0.03 -0.02 -0.04 2.88 2.85 1x3bA5 ASN 38 HB3 0.01 -0.01 -0.04 -0.04 2.79 2.71 1x3bA5 ASN 38 HD21 0.00 0.06 -0.22 -0.04 7.03 6.83 1x3bA5 ASN 38 HD22 0.00 -0.07 -0.08 -0.04 7.74 7.55 1x3bA5 ARG 39 H 0.05 0.26 -0.04 -0.55 8.46 8.19 1x3bA5 ARG 39 HA 0.04 0.04 0.68 -0.75 4.34 4.34 1x3bA5 ARG 39 HB2 0.05 -0.05 0.08 -0.04 1.90 1.94 1x3bA5 ARG 39 HB3 0.04 -0.04 0.05 -0.04 1.80 1.82 1x3bA5 ARG 39 HG2 0.15 0.27 0.13 -0.04 1.67 2.18 1x3bA5 ARG 39 HG3 0.15 0.20 -0.32 -0.04 1.67 1.66 1x3bA5 ARG 39 HD2 0.06 -0.07 0.00 -0.04 3.22 3.18 1x3bA5 ARG 39 HD3 0.07 -0.09 0.03 -0.04 3.22 3.19 1x3bA5 GLU 40 H 0.03 0.04 0.15 -0.55 8.60 8.28 1x3bA5 GLU 40 HA 0.02 0.03 0.35 -0.75 4.29 3.94 1x3bA5 GLU 40 HB2 0.01 -0.04 0.15 -0.04 2.09 2.17 1x3bA5 GLU 40 HB3 -0.00 0.03 0.01 -0.04 1.99 1.98 1x3bA5 GLU 40 HG2 0.00 0.04 0.10 -0.04 2.34 2.43 1x3bA5 GLU 40 HG3 0.01 -0.00 0.08 -0.04 2.34 2.38 1x3bA5 GLY 41 H -0.03 0.19 0.21 -0.55 8.43 8.25 1x3bA5 GLY 41 HA2 -0.10 -0.02 0.30 -0.51 4.01 3.67 1x3bA5 GLY 41 HA3 -0.17 0.14 0.65 -0.51 4.01 4.13 1x3bA5 VAL 42 H -0.75 0.32 0.10 -0.55 8.24 7.37 1x3bA5 VAL 42 HA -0.18 0.10 0.58 -0.75 4.13 3.87 1x3bA5 VAL 42 HB -0.15 -0.16 -0.15 -0.04 2.12 1.62 1x3bA5 VAL 42 HG13 -0.09 -0.01 -0.08 -0.04 0.97 0.75 1x3bA5 VAL 42 HG23 -0.20 0.01 -0.13 -0.04 0.95 0.59 1x3bA5 TYR 43 H -0.03 0.09 0.12 -0.55 8.29 7.92 1x3bA5 TYR 43 HA -0.01 0.31 0.59 -0.75 4.56 4.69 1x3bA5 TYR 43 HB2 -0.02 -0.07 0.07 -0.04 3.06 2.99 1x3bA5 TYR 43 HB3 -0.01 -0.02 -0.02 -0.04 2.98 2.89 1x3bA5 TYR 43 HD2 -0.00 0.13 0.05 -0.04 7.15 7.29 1x3bA5 TYR 43 HE2 0.00 0.08 0.02 -0.04 6.85 6.90 1x3bA5 THR 44 H 0.08 0.16 0.11 -0.55 8.28 8.08 1x3bA5 THR 44 HA -0.09 0.15 0.81 -0.75 4.39 4.50 1x3bA5 THR 44 HB 0.04 -0.04 0.24 -0.04 4.32 4.51 1x3bA5 THR 44 HG23 -0.08 0.03 -0.06 -0.04 1.22 1.06 1x3bA5 VAL 45 H -0.16 0.34 0.33 -0.55 8.24 8.21 1x3bA5 VAL 45 HA 0.02 0.54 0.94 -0.75 4.13 4.88 1x3bA5 VAL 45 HB -0.07 -0.05 -0.01 -0.04 2.12 1.95 1x3bA5 VAL 45 HG13 0.04 0.01 -0.14 -0.04 0.97 0.84 1x3bA5 VAL 45 HG23 0.00 0.03 -0.15 -0.04 0.95 0.80 1x3bA5 PHE 46 H 0.25 0.30 0.12 -0.55 8.34 8.46 1x3bA5 PHE 46 HA 0.02 0.09 0.96 -0.75 4.62 4.93 1x3bA5 PHE 46 HB2 0.16 0.04 0.23 -0.04 3.15 3.53 1x3bA5 PHE 46 HB3 0.08 -0.04 0.04 -0.04 3.06 3.09 1x3bA5 PHE 46 HD2 0.00 0.31 0.01 -0.04 7.28 7.57 1x3bA5 PHE 46 HE2 -0.07 -0.03 -0.12 -0.04 7.38 7.11 1x3bA5 PHE 46 HZ -0.12 -0.06 -0.10 -0.04 7.32 7.00 1x3bA5 ALA 47 H -0.09 0.14 -0.04 -0.55 8.40 7.87 1x3bA5 ALA 47 HA 0.00 0.23 0.92 -0.75 4.34 4.74 1x3bA5 ALA 47 HB3 -0.35 0.01 0.03 -0.04 1.41 1.05 1x3bA5 PRO 48 HA 0.09 0.25 0.50 -0.51 4.44 4.77 1x3bA5 PRO 48 HB2 0.08 -0.03 -0.07 -0.04 2.28 2.22 1x3bA5 PRO 48 HB3 0.04 -0.00 -0.22 -0.04 2.02 1.80 1x3bA5 PRO 48 HG2 -0.14 0.03 -0.04 -0.04 2.03 1.83 1x3bA5 PRO 48 HG3 -0.11 0.07 -0.06 -0.04 2.03 1.88 1x3bA5 PRO 48 HD2 0.21 0.04 0.19 -0.04 3.68 4.08 1x3bA5 PRO 48 HD3 0.05 0.38 0.28 -0.04 3.65 4.33 1x3bA5 THR 49 H 0.19 0.03 0.11 -0.55 8.28 8.05 1x3bA5 THR 49 HA 0.45 0.24 0.64 -0.75 4.39 4.96 1x3bA5 THR 49 HB 0.14 -0.18 0.22 -0.04 4.32 4.46 1x3bA5 THR 49 HG23 0.20 0.07 0.02 -0.04 1.22 1.47 1x3bA5 ASN 50 H 0.11 0.13 0.22 -0.55 8.53 8.44 1x3bA5 ASN 50 HA 0.12 0.22 0.60 -0.75 4.76 4.95 1x3bA5 ASN 50 HB2 0.02 -0.03 0.24 -0.04 2.88 3.07 1x3bA5 ASN 50 HB3 0.03 0.04 0.01 -0.04 2.79 2.84 1x3bA5 ASN 50 HD21 -0.01 -0.01 0.00 -0.04 7.03 6.98 1x3bA5 ASN 50 HD22 -0.05 0.02 0.02 -0.04 7.74 7.69 1x3bA5 GLU 51 H 0.09 0.11 0.08 -0.55 8.60 8.33 1x3bA5 GLU 51 HA 0.07 0.11 0.33 -0.75 4.29 4.05 1x3bA5 GLU 51 HB2 0.06 -0.05 0.11 -0.04 2.09 2.16 1x3bA5 GLU 51 HB3 0.06 0.10 -0.08 -0.04 1.99 2.03 1x3bA5 GLU 51 HG2 0.04 0.03 0.05 -0.04 2.34 2.42 1x3bA5 GLU 51 HG3 0.04 -0.02 0.04 -0.04 2.34 2.36 1x3bA5 ALA 52 H 0.16 -0.06 -0.92 -0.55 8.40 7.04 1x3bA5 ALA 52 HA 0.05 0.15 0.26 -0.75 4.34 4.04 1x3bA5 ALA 52 HB3 0.08 -0.04 -0.13 -0.04 1.41 1.28 1x3bA5 PHE 53 H 0.45 0.32 -0.13 -0.55 8.34 8.43 1x3bA5 PHE 53 HA 0.03 0.04 0.43 -0.75 4.62 4.36 1x3bA5 PHE 53 HB2 0.03 0.13 0.20 -0.04 3.15 3.47 1x3bA5 PHE 53 HB3 0.02 0.01 -0.03 -0.04 3.06 3.02 1x3bA5 PHE 53 HD2 0.04 0.15 0.05 -0.04 7.28 7.48 1x3bA5 PHE 53 HE2 0.03 0.06 -0.07 -0.04 7.38 7.36 1x3bA5 PHE 53 HZ -0.01 -0.02 -0.02 -0.04 7.32 7.23 1x3bA5 ARG 54 H 0.18 0.35 -0.12 -0.55 8.46 8.32 1x3bA5 ARG 54 HA 0.09 0.01 0.27 -0.75 4.34 3.95 1x3bA5 ARG 54 HB2 0.07 -0.01 0.06 -0.04 1.90 1.99 1x3bA5 ARG 54 HB3 0.05 0.01 0.00 -0.04 1.80 1.82 1x3bA5 ARG 54 HG2 0.04 0.00 0.02 -0.04 1.67 1.69 1x3bA5 ARG 54 HG3 0.07 -0.02 0.02 -0.04 1.67 1.70 1x3bA5 ARG 54 HD2 0.04 -0.05 -0.17 -0.04 3.22 3.01 1x3bA5 ARG 54 HD3 0.05 -0.05 -0.09 -0.04 3.22 3.09 1x3bA5 ALA 55 H 0.06 0.17 -1.01 -0.55 8.40 7.08 1x3bA5 ALA 55 HA 0.03 -0.01 0.50 -0.75 4.34 4.11 1x3bA5 ALA 55 HB3 0.02 -0.00 0.11 -0.04 1.41 1.49 1x3bA5 LEU 56 H 0.02 0.27 0.06 -0.55 8.37 8.18 1x3bA5 LEU 56 HA -0.01 -0.03 0.41 -0.75 4.35 3.97 1x3bA5 LEU 56 HB2 0.03 0.21 0.21 -0.04 1.64 2.04 1x3bA5 LEU 56 HB3 0.01 -0.08 -0.02 -0.04 1.64 1.50 1x3bA5 LEU 56 HG -0.11 -0.01 0.12 -0.04 1.64 1.59 1x3bA5 LEU 56 HD13 -0.14 -0.02 -0.01 -0.04 0.93 0.72 1x3bA5 LEU 56 HD23 -0.04 -0.00 0.05 -0.04 0.89 0.86 1x3bA5 PRO 57 HA 0.01 0.29 0.57 -0.51 4.44 4.80 1x3bA5 PRO 57 HB2 0.01 -0.21 0.18 -0.04 2.28 2.21 1x3bA5 PRO 57 HB3 0.00 0.14 0.19 -0.04 2.02 2.31 1x3bA5 PRO 57 HG2 -0.00 -0.17 0.14 -0.04 2.03 1.96 1x3bA5 PRO 57 HG3 -0.00 0.14 0.13 -0.04 2.03 2.25 1x3bA5 PRO 57 HD2 -0.00 0.01 0.23 -0.04 3.68 3.87 1x3bA5 PRO 57 HD3 -0.00 0.24 0.25 -0.04 3.65 4.09 1x3bA5 PRO 58 HA 0.02 0.13 0.52 -0.51 4.44 4.60 1x3bA5 PRO 58 HB2 0.01 0.03 0.07 -0.04 2.28 2.35 1x3bA5 PRO 58 HB3 0.01 0.07 0.13 -0.04 2.02 2.19 1x3bA5 PRO 58 HG2 0.01 0.03 0.06 -0.04 2.03 2.09 1x3bA5 PRO 58 HG3 0.01 0.09 0.10 -0.04 2.03 2.19 1x3bA5 PRO 58 HD2 0.01 0.06 0.24 -0.04 3.68 3.95 1x3bA5 PRO 58 HD3 0.01 0.25 0.26 -0.04 3.65 4.13 1x3bA5 ARG 59 H 0.01 0.05 -0.37 -0.55 8.46 7.60 1x3bA5 ARG 59 HA 0.01 0.22 0.74 -0.75 4.34 4.56 1x3bA5 ARG 59 HB2 0.00 -0.01 0.08 -0.04 1.90 1.93 1x3bA5 ARG 59 HB3 0.00 0.06 -0.07 -0.04 1.80 1.75 1x3bA5 ARG 59 HG2 0.00 0.02 0.01 -0.04 1.67 1.66 1x3bA5 ARG 59 HG3 0.00 0.02 -0.01 -0.04 1.67 1.64 1x3bA5 ARG 59 HD2 0.00 0.01 -0.01 -0.04 3.22 3.18 1x3bA5 ARG 59 HD3 0.00 -0.01 0.00 -0.04 3.22 3.18 1x3bA5 GLU 60 H 0.01 0.08 -0.07 -0.55 8.60 8.07 1x3bA5 GLU 60 HA 0.00 0.14 0.53 -0.75 4.29 4.21 1x3bA5 GLU 60 HB2 -0.00 -0.03 0.14 -0.04 2.09 2.16 1x3bA5 GLU 60 HB3 -0.01 0.07 -0.00 -0.04 1.99 2.01 1x3bA5 GLU 60 HG2 -0.01 0.04 0.06 -0.04 2.34 2.39 1x3bA5 GLU 60 HG3 -0.01 -0.02 0.02 -0.04 2.34 2.29 1x3bA5 ARG 61 H 0.02 0.21 -0.41 -0.55 8.46 7.72 1x3bA5 ARG 61 HA 0.05 0.12 0.41 -0.75 4.34 4.17 1x3bA5 ARG 61 HB2 0.03 0.30 0.14 -0.04 1.90 2.33 1x3bA5 ARG 61 HB3 0.03 -0.07 0.05 -0.04 1.80 1.77 1x3bA5 ARG 61 HG2 0.09 -0.07 -0.03 -0.04 1.67 1.62 1x3bA5 ARG 61 HG3 0.07 0.19 -0.11 -0.04 1.67 1.77 1x3bA5 ARG 61 HD2 0.04 0.00 -0.06 -0.04 3.22 3.16 1x3bA5 ARG 61 HD3 0.05 -0.05 -0.11 -0.04 3.22 3.07 1x3bA5 SER 62 H 0.02 0.30 -0.10 -0.55 8.46 8.14 1x3bA5 SER 62 HA 0.02 0.05 0.20 -0.75 4.49 4.01 1x3bA5 SER 62 HB2 0.01 0.15 0.09 -0.04 3.95 4.17 1x3bA5 SER 62 HB3 0.01 0.01 -0.05 -0.04 3.93 3.85 1x3bA5 ARG 63 H 0.02 0.06 -1.14 -0.55 8.46 6.85 1x3bA5 ARG 63 HA 0.01 -0.00 0.37 -0.75 4.34 3.96 1x3bA5 ARG 63 HB2 0.01 0.00 0.15 -0.04 1.90 2.01 1x3bA5 ARG 63 HB3 0.01 0.03 -0.06 -0.04 1.80 1.73 1x3bA5 ARG 63 HG2 0.00 -0.02 0.04 -0.04 1.67 1.65 1x3bA5 ARG 63 HG3 0.00 -0.03 -0.02 -0.04 1.67 1.58 1x3bA5 ARG 63 HD2 -0.00 0.01 -0.02 -0.04 3.22 3.16 1x3bA5 ARG 63 HD3 0.00 -0.06 0.07 -0.04 3.22 3.20 1x3bA5 LEU 64 H 0.02 0.47 -0.09 -0.55 8.37 8.23 1x3bA5 LEU 64 HA 0.02 0.15 0.67 -0.75 4.35 4.44 1x3bA5 LEU 64 HB2 0.04 0.02 0.14 -0.04 1.64 1.80 1x3bA5 LEU 64 HB3 0.03 -0.05 0.02 -0.04 1.64 1.60 1x3bA5 LEU 64 HG 0.01 0.14 0.07 -0.04 1.64 1.82 1x3bA5 LEU 64 HD13 -0.01 -0.01 0.02 -0.04 0.93 0.89 1x3bA5 LEU 64 HD23 0.01 0.00 -0.19 -0.04 0.89 0.67 1x3bA5 LEU 65 H 0.04 0.73 0.13 -0.55 8.37 8.72 1x3bA5 LEU 65 HA 0.04 0.02 0.30 -0.75 4.35 3.95 1x3bA5 LEU 65 HB2 0.03 -0.04 -0.21 -0.04 1.64 1.38 1x3bA5 LEU 65 HB3 0.03 -0.03 -0.01 -0.04 1.64 1.58 1x3bA5 LEU 65 HG 0.09 0.06 0.02 -0.04 1.64 1.76 1x3bA5 LEU 65 HD13 0.06 -0.02 -0.10 -0.04 0.93 0.83 1x3bA5 LEU 65 HD23 0.06 -0.01 -0.06 -0.04 0.89 0.85 1x3bA5 GLY 66 H 0.02 0.05 -1.10 -0.55 8.43 6.85 1x3bA5 GLY 66 HA2 0.01 0.05 0.70 -0.51 4.01 4.27 1x3bA5 GLY 66 HA3 0.01 0.11 0.31 -0.51 4.01 3.93 1x3bA5 ASP 67 H 0.01 0.29 0.10 -0.55 8.40 8.25 1x3bA5 ASP 67 HA 0.01 -0.04 0.45 -0.75 4.63 4.29 1x3bA5 ASP 67 HB2 0.01 0.09 0.25 -0.04 2.71 3.02 1x3bA5 ASP 67 HB3 0.01 -0.03 0.15 -0.04 2.70 2.79 1x3bA5 ALA 68 H 0.01 0.09 0.26 -0.55 8.40 8.21 1x3bA5 ALA 68 HA 0.01 0.24 0.59 -0.75 4.34 4.43 1x3bA5 ALA 68 HB3 0.01 0.03 0.07 -0.04 1.41 1.48 1x3bA5 LYS 69 H 0.01 0.08 0.09 -0.55 8.42 8.04 1x3bA5 LYS 69 HA 0.01 0.12 0.39 -0.75 4.32 4.08 1x3bA5 LYS 69 HB2 0.01 -0.05 0.16 -0.04 1.87 1.95 1x3bA5 LYS 69 HB3 0.01 0.06 0.01 -0.04 1.79 1.82 1x3bA5 LYS 69 HG2 0.01 0.02 0.09 -0.04 1.46 1.53 1x3bA5 LYS 69 HG3 0.00 0.02 0.08 -0.04 1.46 1.52 1x3bA5 LYS 69 HD2 0.00 0.01 0.02 -0.04 1.69 1.69 1x3bA5 LYS 69 HD3 0.01 0.00 0.01 -0.04 1.68 1.66 1x3bA5 LYS 69 HE2 0.00 0.01 0.03 -0.04 2.99 2.99 1x3bA5 LYS 69 HE3 0.01 0.02 0.01 -0.04 2.99 2.99 1x3bA5 GLU 70 H 0.01 0.09 -0.19 -0.55 8.60 7.96 1x3bA5 GLU 70 HA 0.01 0.04 0.34 -0.75 4.29 3.91 1x3bA5 GLU 70 HB2 0.01 0.10 0.02 -0.04 2.09 2.17 1x3bA5 GLU 70 HB3 0.00 0.04 -0.07 -0.04 1.99 1.93 1x3bA5 GLU 70 HG2 0.00 -0.04 0.00 -0.04 2.34 2.26 1x3bA5 GLU 70 HG3 0.00 -0.01 0.02 -0.04 2.34 2.31 1x3bA5 LEU 71 H 0.01 0.11 -0.75 -0.55 8.37 7.20 1x3bA5 LEU 71 HA 0.02 -0.02 0.42 -0.75 4.35 4.02 1x3bA5 LEU 71 HB2 0.02 0.32 0.39 -0.04 1.64 2.33 1x3bA5 LEU 71 HB3 0.02 -0.06 0.26 -0.04 1.64 1.82 1x3bA5 LEU 71 HG 0.03 -0.02 0.00 -0.04 1.64 1.61 1x3bA5 LEU 71 HD13 0.02 0.02 -0.01 -0.04 0.93 0.92 1x3bA5 LEU 71 HD23 0.02 -0.06 -0.14 -0.04 0.89 0.68 1x3bA5 ALA 72 H 0.02 0.63 0.14 -0.55 8.40 8.64 1x3bA5 ALA 72 HA 0.02 -0.06 0.36 -0.75 4.34 3.91 1x3bA5 ALA 72 HB3 0.01 0.04 0.10 -0.04 1.41 1.52 1x3bA5 ASN 73 H 0.02 0.52 -0.39 -0.55 8.53 8.13 1x3bA5 ASN 73 HA 0.04 -0.03 0.32 -0.75 4.76 4.34 1x3bA5 ASN 73 HB2 0.02 0.08 0.13 -0.04 2.88 3.06 1x3bA5 ASN 73 HB3 0.02 0.15 0.07 -0.04 2.79 3.00 1x3bA5 ASN 73 HD21 0.01 -0.02 -0.06 -0.04 7.03 6.92 1x3bA5 ASN 73 HD22 0.00 -0.02 -0.01 -0.04 7.74 7.67 1x3bA5 ILE 74 H 0.05 0.64 -0.14 -0.55 8.25 8.25 1x3bA5 ILE 74 HA 0.15 -0.01 0.47 -0.75 4.18 4.04 1x3bA5 ILE 74 HB 0.05 0.14 0.23 -0.04 1.89 2.27 1x3bA5 ILE 74 HG12 0.03 0.15 0.10 -0.04 1.49 1.72 1x3bA5 ILE 74 HG13 0.02 -0.04 0.03 -0.04 1.21 1.18 1x3bA5 ILE 74 HG23 0.13 -0.02 -0.12 -0.04 0.93 0.88 1x3bA5 ILE 74 HD13 0.01 -0.00 0.01 -0.04 0.88 0.86 1x3bA5 LEU 75 H 0.06 0.59 0.04 -0.55 8.37 8.52 1x3bA5 LEU 75 HA 0.08 -0.00 0.33 -0.75 4.35 4.00 1x3bA5 LEU 75 HB2 0.03 0.06 0.09 -0.04 1.64 1.78 1x3bA5 LEU 75 HB3 0.03 -0.09 -0.03 -0.04 1.64 1.51 1x3bA5 LEU 75 HG 0.02 0.18 -0.26 -0.04 1.64 1.54 1x3bA5 LEU 75 HD13 0.01 -0.00 -0.27 -0.04 0.93 0.63 1x3bA5 LEU 75 HD23 -0.04 -0.02 -0.07 -0.04 0.89 0.72 1x3bA5 LYS 76 H 0.09 1.13 -0.16 -0.55 8.42 8.92 1x3bA5 LYS 76 HA 0.05 -0.02 0.40 -0.75 4.32 3.99 1x3bA5 LYS 76 HB2 0.08 0.26 0.18 -0.04 1.87 2.35 1x3bA5 LYS 76 HB3 0.08 -0.24 0.07 -0.04 1.79 1.65 1x3bA5 LYS 76 HG2 0.02 -0.07 -0.04 -0.04 1.46 1.33 1x3bA5 LYS 76 HG3 0.02 0.00 -0.02 -0.04 1.46 1.43 1x3bA5 LYS 76 HD2 0.04 0.02 -0.21 -0.04 1.69 1.49 1x3bA5 LYS 76 HD3 0.03 0.01 -0.09 -0.04 1.68 1.59 1x3bA5 LYS 76 HE2 0.00 -0.02 -0.08 -0.04 2.99 2.86 1x3bA5 LYS 76 HE3 0.01 -0.03 -0.12 -0.04 2.99 2.82 1x3bA5 TYR 77 H 0.24 0.53 -0.05 -0.55 8.29 8.45 1x3bA5 TYR 77 HA 0.03 -0.08 0.45 -0.75 4.56 4.20 1x3bA5 TYR 77 HB2 0.02 -0.07 0.15 -0.04 3.06 3.12 1x3bA5 TYR 77 HB3 0.06 0.24 0.14 -0.04 2.98 3.37 1x3bA5 TYR 77 HD2 -0.10 -0.00 -0.16 -0.04 7.15 6.85 1x3bA5 TYR 77 HE2 -0.13 -0.03 -0.14 -0.04 6.85 6.52 1x3bA5 HIS 78 H 0.26 0.30 -0.73 -0.55 8.41 7.69 1x3bA5 HIS 78 HA 0.04 0.04 0.68 -0.75 4.63 4.64 1x3bA5 HIS 78 HB2 0.09 0.05 0.18 -0.04 3.26 3.54 1x3bA5 HIS 78 HB3 0.12 -0.21 0.10 -0.04 3.20 3.17 1x3bA5 HIS 78 HD2 0.14 0.15 0.21 -0.04 6.97 7.43 1x3bA5 HIS 78 HE1 0.05 0.35 -0.08 -0.04 7.75 8.02 1x3bA5 ILE 79 H 0.11 0.43 -0.02 -0.55 8.25 8.23 1x3bA5 ILE 79 HA 0.09 0.22 0.78 -0.75 4.18 4.52 1x3bA5 ILE 79 HB 0.03 0.00 0.12 -0.04 1.89 2.00 1x3bA5 ILE 79 HG12 -0.01 -0.09 -0.14 -0.04 1.49 1.22 1x3bA5 ILE 79 HG13 0.08 -0.05 -0.27 -0.04 1.21 0.93 1x3bA5 ILE 79 HG23 0.04 -0.04 -0.10 -0.04 0.93 0.79 1x3bA5 ILE 79 HD13 0.00 -0.06 -0.24 -0.04 0.88 0.55 1x3bA5 GLY 80 H 0.10 -0.06 0.16 -0.55 8.43 8.08 1x3bA5 GLY 80 HA2 0.06 0.21 0.84 -0.51 4.01 4.61 1x3bA5 GLY 80 HA3 0.07 -0.00 0.37 -0.51 4.01 3.94 1x3bA5 ASP 81 H 0.05 0.37 0.15 -0.55 8.40 8.42 1x3bA5 ASP 81 HA 0.11 0.22 0.83 -0.75 4.63 5.04 1x3bA5 ASP 81 HB2 0.03 0.20 0.17 -0.04 2.71 3.07 1x3bA5 ASP 81 HB3 0.02 -0.07 0.19 -0.04 2.70 2.80 1x3bA5 GLU 82 H 0.02 0.09 -0.24 -0.55 8.60 7.92 1x3bA5 GLU 82 HA -0.07 0.14 0.33 -0.75 4.29 3.93 1x3bA5 GLU 82 HB2 -0.02 0.02 0.01 -0.04 2.09 2.06 1x3bA5 GLU 82 HB3 -0.03 0.20 0.01 -0.04 1.99 2.13 1x3bA5 GLU 82 HG2 0.01 -0.18 -0.20 -0.04 2.34 1.92 1x3bA5 GLU 82 HG3 0.00 0.02 -0.27 -0.04 2.34 2.05 1x3bA5 ILE 83 H -0.03 0.21 0.05 -0.55 8.25 7.93 1x3bA5 ILE 83 HA 0.00 0.07 0.64 -0.75 4.18 4.14 1x3bA5 ILE 83 HB -0.02 0.06 0.06 -0.04 1.89 1.94 1x3bA5 ILE 83 HG12 -0.06 0.07 -0.06 -0.04 1.49 1.39 1x3bA5 ILE 83 HG13 -0.05 0.04 -0.11 -0.04 1.21 1.05 1x3bA5 ILE 83 HG23 -0.00 -0.00 -0.22 -0.04 0.93 0.66 1x3bA5 ILE 83 HD13 -0.04 -0.04 -0.30 -0.04 0.88 0.45 1x3bA5 LEU 84 H 0.09 0.21 0.07 -0.55 8.37 8.19 1x3bA5 LEU 84 HA 0.02 0.19 0.84 -0.75 4.35 4.65 1x3bA5 LEU 84 HB2 0.02 0.03 -0.30 -0.04 1.64 1.34 1x3bA5 LEU 84 HB3 0.02 -0.00 -0.01 -0.04 1.64 1.60 1x3bA5 LEU 84 HG -0.00 0.05 -0.08 -0.04 1.64 1.56 1x3bA5 LEU 84 HD13 -0.00 0.00 -0.19 -0.04 0.93 0.69 1x3bA5 LEU 84 HD23 -0.04 0.01 -0.38 -0.04 0.89 0.43 1x3bA5 VAL 85 H 0.03 0.28 0.09 -0.55 8.24 8.09 1x3bA5 VAL 85 HA 0.07 0.18 0.77 -0.75 4.13 4.39 1x3bA5 VAL 85 HB 0.11 -0.02 0.04 -0.04 2.12 2.20 1x3bA5 VAL 85 HG13 0.17 0.06 -0.31 -0.04 0.97 0.85 1x3bA5 VAL 85 HG23 0.03 0.02 -0.21 -0.04 0.95 0.75 1x3bA5 SER 86 H 0.05 0.17 0.02 -0.55 8.46 8.16 1x3bA5 SER 86 HA 0.00 0.07 0.34 -0.75 4.49 4.14 1x3bA5 SER 86 HB2 0.01 0.00 0.09 -0.04 3.95 4.01 1x3bA5 SER 86 HB3 0.01 0.02 0.06 -0.04 3.93 3.98 1x3bA5 GLY 87 H 0.01 0.85 -0.10 -0.55 8.43 8.64 1x3bA5 GLY 87 HA2 0.01 0.16 0.67 -0.51 4.01 4.35 1x3bA5 GLY 87 HA3 0.01 0.02 0.24 -0.51 4.01 3.77 1x3bA5 GLY 88 H 0.00 0.16 -0.41 -0.55 8.43 7.64 1x3bA5 GLY 88 HA2 0.00 -0.03 0.24 -0.51 4.01 3.71 1x3bA5 GLY 88 HA3 0.00 0.12 0.44 -0.51 4.01 4.07 1x3bA5 ILE 89 H -0.00 -0.01 -0.11 -0.55 8.25 7.58 1x3bA5 ILE 89 HA -0.01 0.19 0.36 -0.75 4.18 3.97 1x3bA5 ILE 89 HB -0.01 -0.03 0.06 -0.04 1.89 1.87 1x3bA5 ILE 89 HG12 -0.01 -0.12 -0.11 -0.04 1.49 1.22 1x3bA5 ILE 89 HG13 -0.01 0.02 -0.22 -0.04 1.21 0.96 1x3bA5 ILE 89 HG23 -0.01 0.04 -0.16 -0.04 0.93 0.76 1x3bA5 ILE 89 HD13 -0.01 0.04 -0.19 -0.04 0.88 0.68 1x3bA5 GLY 90 H -0.01 0.03 -0.02 -0.55 8.43 7.89 1x3bA5 GLY 90 HA2 -0.00 0.08 0.35 -0.51 4.01 3.93 1x3bA5 GLY 90 HA3 -0.00 0.14 0.41 -0.51 4.01 4.04 1x3bA5 ALA 91 H -0.01 0.08 0.07 -0.55 8.40 8.00 1x3bA5 ALA 91 HA -0.01 0.15 0.58 -0.75 4.34 4.30 1x3bA5 ALA 91 HB3 -0.01 0.05 0.02 -0.04 1.41 1.43 1x3bA5 LEU 92 H -0.01 0.30 0.22 -0.55 8.37 8.34 1x3bA5 LEU 92 HA -0.02 0.11 0.78 -0.75 4.35 4.47 1x3bA5 LEU 92 HB2 -0.01 0.09 -0.14 -0.04 1.64 1.53 1x3bA5 LEU 92 HB3 -0.01 -0.00 -0.05 -0.04 1.64 1.54 1x3bA5 LEU 92 HG -0.02 0.02 -0.11 -0.04 1.64 1.50 1x3bA5 LEU 92 HD13 -0.01 -0.02 -0.37 -0.04 0.93 0.49 1x3bA5 LEU 92 HD23 -0.03 0.02 -0.16 -0.04 0.89 0.68 1x3bA5 VAL 93 H -0.02 0.64 0.28 -0.55 8.24 8.59 1x3bA5 VAL 93 HA -0.01 0.12 0.90 -0.75 4.13 4.38 1x3bA5 VAL 93 HB -0.02 0.09 0.08 -0.04 2.12 2.23 1x3bA5 VAL 93 HG13 -0.01 -0.00 -0.17 -0.04 0.97 0.74 1x3bA5 VAL 93 HG23 -0.01 -0.05 -0.29 -0.04 0.95 0.56 1x3bA5 ARG 94 H -0.01 0.18 0.11 -0.55 8.46 8.19 1x3bA5 ARG 94 HA -0.02 0.23 0.89 -0.75 4.34 4.68 1x3bA5 ARG 94 HB2 -0.01 -0.03 0.15 -0.04 1.90 1.98 1x3bA5 ARG 94 HB3 -0.00 0.04 -0.05 -0.04 1.80 1.74 1x3bA5 ARG 94 HG2 -0.01 -0.01 -0.07 -0.04 1.67 1.54 1x3bA5 ARG 94 HG3 -0.01 -0.04 -0.04 -0.04 1.67 1.54 1x3bA5 ARG 94 HD2 -0.00 0.06 -0.07 -0.04 3.22 3.16 1x3bA5 ARG 94 HD3 -0.00 -0.01 -0.06 -0.04 3.22 3.10 1x3bA5 LEU 95 H -0.02 0.43 0.03 -0.55 8.37 8.27 1x3bA5 LEU 95 HA 0.00 0.15 0.85 -0.75 4.35 4.60 1x3bA5 LEU 95 HB2 0.01 0.01 -0.16 -0.04 1.64 1.45 1x3bA5 LEU 95 HB3 0.00 -0.01 -0.01 -0.04 1.64 1.59 1x3bA5 LEU 95 HG 0.02 0.01 -0.13 -0.04 1.64 1.50 1x3bA5 LEU 95 HD13 0.07 0.02 -0.08 -0.04 0.93 0.90 1x3bA5 LEU 95 HD23 0.03 -0.05 -0.24 -0.04 0.89 0.58 1x3bA5 LYS 96 H 0.01 0.19 0.10 -0.55 8.42 8.16 1x3bA5 LYS 96 HA 0.01 0.02 0.60 -0.75 4.32 4.19 1x3bA5 LYS 96 HB2 0.01 -0.03 0.13 -0.04 1.87 1.95 1x3bA5 LYS 96 HB3 0.02 0.04 0.11 -0.04 1.79 1.91 1x3bA5 LYS 96 HG2 0.02 0.17 -0.03 -0.04 1.46 1.58 1x3bA5 LYS 96 HG3 0.01 -0.06 0.00 -0.04 1.46 1.37 1x3bA5 LYS 96 HD2 0.01 -0.03 0.00 -0.04 1.69 1.63 1x3bA5 LYS 96 HD3 0.01 -0.04 0.02 -0.04 1.68 1.63 1x3bA5 LYS 96 HE2 0.02 0.03 -0.01 -0.04 2.99 2.99 1x3bA5 LYS 96 HE3 0.02 0.05 0.00 -0.04 2.99 3.02 1x3bA5 SER 97 H 0.01 0.25 0.27 -0.55 8.46 8.43 1x3bA5 SER 97 HA 0.03 0.02 0.63 -0.75 4.49 4.41 1x3bA5 SER 97 HB2 -0.08 0.07 0.17 -0.04 3.95 4.07 1x3bA5 SER 97 HB3 0.01 0.24 0.15 -0.04 3.93 4.29 1x3bA5 LEU 98 H 0.06 0.42 0.09 -0.55 8.37 8.39 1x3bA5 LEU 98 HA 0.06 0.16 0.54 -0.75 4.35 4.36 1x3bA5 LEU 98 HB2 0.04 -0.04 0.04 -0.04 1.64 1.65 1x3bA5 LEU 98 HB3 0.05 0.00 0.00 -0.04 1.64 1.65 1x3bA5 LEU 98 HG 0.08 0.09 -0.16 -0.04 1.64 1.61 1x3bA5 LEU 98 HD13 -0.05 -0.00 -0.05 -0.04 0.93 0.78 1x3bA5 LEU 98 HD23 0.17 -0.00 -0.27 -0.04 0.89 0.74 1x3bA5 GLN 99 H 0.08 0.17 -0.15 -0.55 8.47 8.03 1x3bA5 GLN 99 HA 0.06 0.05 0.29 -0.75 4.36 4.01 1x3bA5 GLN 99 HB2 0.14 -0.03 -0.10 -0.04 2.15 2.12 1x3bA5 GLN 99 HB3 0.15 -0.10 -0.05 -0.04 2.02 1.97 1x3bA5 GLN 99 HG2 0.07 -0.03 0.15 -0.04 2.40 2.55 1x3bA5 GLN 99 HG3 0.10 0.26 0.17 -0.04 2.39 2.87 1x3bA5 GLN 99 HE21 0.04 0.00 -0.02 -0.04 6.97 6.95 1x3bA5 GLN 99 HE22 0.02 -0.03 -0.03 -0.04 7.69 7.61 1x3bA5 GLY 100 H 0.07 0.07 -0.96 -0.55 8.43 7.06 1x3bA5 GLY 100 HA2 0.04 0.09 0.19 -0.51 4.01 3.82 1x3bA5 GLY 100 HA3 0.04 0.15 0.76 -0.51 4.01 4.45 1x3bA5 ASP 101 H 0.10 0.08 -0.22 -0.55 8.40 7.81 1x3bA5 ASP 101 HA 0.06 0.05 0.40 -0.75 4.63 4.39 1x3bA5 ASP 101 HB2 0.34 0.04 -0.05 -0.04 2.71 3.00 1x3bA5 ASP 101 HB3 0.12 0.02 0.05 -0.04 2.70 2.85 1x3bA5 LYS 102 H 0.05 0.09 0.19 -0.55 8.42 8.20 1x3bA5 LYS 102 HA 0.01 -0.01 0.67 -0.75 4.32 4.25 1x3bA5 LYS 102 HB2 0.02 -0.04 0.10 -0.04 1.87 1.91 1x3bA5 LYS 102 HB3 0.01 0.02 -0.06 -0.04 1.79 1.71 1x3bA5 LYS 102 HG2 0.01 -0.01 0.00 -0.04 1.46 1.42 1x3bA5 LYS 102 HG3 0.02 0.11 -0.00 -0.04 1.46 1.56 1x3bA5 LYS 102 HD2 0.03 -0.02 0.13 -0.04 1.69 1.79 1x3bA5 LYS 102 HD3 0.02 -0.03 0.07 -0.04 1.68 1.70 1x3bA5 LYS 102 HE2 0.01 0.03 0.02 -0.04 2.99 3.00 1x3bA5 LYS 102 HE3 0.01 0.00 0.02 -0.04 2.99 2.99 1x3bA5 LEU 103 H -0.04 0.78 0.46 -0.55 8.37 9.03 1x3bA5 LEU 103 HA -0.12 0.10 0.62 -0.75 4.35 4.19 1x3bA5 LEU 103 HB2 -0.09 0.11 0.19 -0.04 1.64 1.80 1x3bA5 LEU 103 HB3 -0.19 -0.07 0.08 -0.04 1.64 1.42 1x3bA5 LEU 103 HG -0.32 -0.03 0.07 -0.04 1.64 1.32 1x3bA5 LEU 103 HD13 -0.17 0.01 -0.10 -0.04 0.93 0.62 1x3bA5 LEU 103 HD23 -1.16 0.04 0.03 -0.04 0.89 -0.23 1x3bA5 GLU 104 H -0.13 0.21 0.23 -0.55 8.60 8.37 1x3bA5 GLU 104 HA -0.04 0.24 1.08 -0.75 4.29 4.81 1x3bA5 GLU 104 HB2 -0.04 0.06 0.05 -0.04 2.09 2.11 1x3bA5 GLU 104 HB3 -0.05 -0.13 -0.00 -0.04 1.99 1.77 1x3bA5 GLU 104 HG2 -0.03 -0.04 -0.04 -0.04 2.34 2.20 1x3bA5 GLU 104 HG3 -0.02 0.10 -0.11 -0.04 2.34 2.27 1x3bA5 VAL 105 H -0.04 0.68 0.32 -0.55 8.24 8.65 1x3bA5 VAL 105 HA -0.07 0.34 1.04 -0.75 4.13 4.68 1x3bA5 VAL 105 HB -0.03 -0.04 0.06 -0.04 2.12 2.07 1x3bA5 VAL 105 HG13 -0.05 0.03 0.02 -0.04 0.97 0.93 1x3bA5 VAL 105 HG23 -0.03 0.03 -0.29 -0.04 0.95 0.62 1x3bA5 SER 106 H -0.04 0.33 0.28 -0.55 8.46 8.48 1x3bA5 SER 106 HA -0.02 0.09 0.92 -0.75 4.49 4.72 1x3bA5 SER 106 HB2 -0.02 0.17 0.19 -0.04 3.95 4.26 1x3bA5 SER 106 HB3 -0.02 -0.05 0.20 -0.04 3.93 4.01 1x3bA5 LEU 107 H -0.01 0.32 0.05 -0.55 8.37 8.18 1x3bA5 LEU 107 HA -0.01 0.37 0.93 -0.75 4.35 4.89 1x3bA5 LEU 107 HB2 -0.01 -0.02 -0.26 -0.04 1.64 1.31 1x3bA5 LEU 107 HB3 -0.01 -0.10 0.02 -0.04 1.64 1.51 1x3bA5 LEU 107 HG -0.00 -0.06 -0.29 -0.04 1.64 1.25 1x3bA5 LEU 107 HD13 -0.00 0.02 -0.43 -0.04 0.93 0.48 1x3bA5 LEU 107 HD23 -0.00 -0.04 -0.10 -0.04 0.89 0.71 1x3bA5 LYS 108 H -0.01 0.81 0.25 -0.55 8.42 8.92 1x3bA5 LYS 108 HA -0.00 0.15 0.88 -0.75 4.32 4.59 1x3bA5 LYS 108 HB2 -0.01 -0.00 -0.20 -0.04 1.87 1.62 1x3bA5 LYS 108 HB3 -0.01 0.04 -0.04 -0.04 1.79 1.75 1x3bA5 LYS 108 HG2 -0.00 -0.11 0.11 -0.04 1.46 1.42 1x3bA5 LYS 108 HG3 -0.01 0.06 0.09 -0.04 1.46 1.57 1x3bA5 LYS 108 HD2 -0.01 0.00 -0.05 -0.04 1.69 1.59 1x3bA5 LYS 108 HD3 -0.00 0.01 -0.03 -0.04 1.68 1.61 1x3bA5 LYS 108 HE2 -0.00 0.00 0.01 -0.04 2.99 2.95 1x3bA5 LYS 108 HE3 -0.01 0.02 0.01 -0.04 2.99 2.97 1x3bA5 ASN 109 H -0.00 0.22 0.15 -0.55 8.53 8.35 1x3bA5 ASN 109 HA 0.00 0.06 0.34 -0.75 4.76 4.41 1x3bA5 ASN 109 HB2 0.00 0.18 -0.13 -0.04 2.88 2.89 1x3bA5 ASN 109 HB3 0.00 0.04 0.21 -0.04 2.79 3.01 1x3bA5 ASN 109 HD21 0.00 0.03 0.03 -0.04 7.03 7.05 1x3bA5 ASN 109 HD22 0.00 0.01 0.00 -0.04 7.74 7.71 1x3bA5 ASN 110 H 0.00 -0.02 -0.71 -0.55 8.53 7.26 1x3bA5 ASN 110 HA 0.00 -0.04 0.14 -0.75 4.76 4.11 1x3bA5 ASN 110 HB2 0.01 0.01 -0.47 -0.04 2.88 2.38 1x3bA5 ASN 110 HB3 0.01 0.08 0.20 -0.04 2.79 3.03 1x3bA5 ASN 110 HD21 0.01 0.04 -0.01 -0.04 7.03 7.03 1x3bA5 ASN 110 HD22 0.01 -0.02 0.00 -0.04 7.74 7.69 1x3bA5 VAL 111 H 0.00 0.75 -0.33 -0.55 8.24 8.12 1x3bA5 VAL 111 HA 0.01 0.16 0.90 -0.75 4.13 4.45 1x3bA5 VAL 111 HB 0.00 0.10 0.08 -0.04 2.12 2.27 1x3bA5 VAL 111 HG13 0.01 -0.02 -0.12 -0.04 0.97 0.79 1x3bA5 VAL 111 HG23 0.01 0.02 -0.08 -0.04 0.95 0.87 1x3bA5 VAL 112 H 0.01 0.18 0.19 -0.55 8.24 8.08 1x3bA5 VAL 112 HA -0.01 0.26 0.96 -0.75 4.13 4.58 1x3bA5 VAL 112 HB 0.02 -0.01 0.11 -0.04 2.12 2.19 1x3bA5 VAL 112 HG13 -0.06 0.01 -0.09 -0.04 0.97 0.79 1x3bA5 VAL 112 HG23 -0.00 -0.02 -0.09 -0.04 0.95 0.80 1x3bA5 SER 113 H -0.03 0.45 0.36 -0.55 8.46 8.68 1x3bA5 SER 113 HA -0.04 0.38 1.00 -0.75 4.49 5.07 1x3bA5 SER 113 HB2 -0.05 -0.17 -0.09 -0.04 3.95 3.61 1x3bA5 SER 113 HB3 -0.04 0.08 -0.12 -0.04 3.93 3.82 1x3bA5 VAL 114 H -0.12 0.55 0.19 -0.55 8.24 8.30 1x3bA5 VAL 114 HA -0.20 0.38 1.13 -0.75 4.13 4.69 1x3bA5 VAL 114 HB -0.41 -0.01 -0.13 -0.04 2.12 1.53 1x3bA5 VAL 114 HG13 -0.43 0.01 0.01 -0.04 0.97 0.52 1x3bA5 VAL 114 HG23 -0.92 0.01 -0.05 -0.04 0.95 -0.06 1x3bA5 ASN 115 H -0.12 0.41 0.22 -0.55 8.53 8.49 1x3bA5 ASN 115 HA -0.06 0.00 0.37 -0.75 4.76 4.32 1x3bA5 ASN 115 HB2 -0.09 0.21 0.35 -0.04 2.88 3.30 1x3bA5 ASN 115 HB3 0.00 0.04 0.22 -0.04 2.79 3.01 1x3bA5 ASN 115 HD21 -0.14 -0.01 -0.03 -0.04 7.03 6.81 1x3bA5 ASN 115 HD22 -0.47 0.07 -0.06 -0.04 7.74 7.23 1x3bA5 LYS 116 H -0.07 -0.01 -0.17 -0.55 8.42 7.61 1x3bA5 LYS 116 HA -0.04 -0.04 0.18 -0.75 4.32 3.67 1x3bA5 LYS 116 HB2 -0.03 0.27 -0.24 -0.04 1.87 1.83 1x3bA5 LYS 116 HB3 -0.02 0.01 0.20 -0.04 1.79 1.94 1x3bA5 LYS 116 HG2 -0.02 -0.04 -0.03 -0.04 1.46 1.32 1x3bA5 LYS 116 HG3 -0.02 -0.05 -0.16 -0.04 1.46 1.19 1x3bA5 LYS 116 HD2 -0.02 0.03 -0.01 -0.04 1.69 1.66 1x3bA5 LYS 116 HD3 -0.02 -0.03 -0.04 -0.04 1.68 1.56 1x3bA5 LYS 116 HE2 -0.02 0.00 -0.09 -0.04 2.99 2.85 1x3bA5 LYS 116 HE3 -0.01 0.03 -0.04 -0.04 2.99 2.93 1x3bA5 GLU 117 H -0.08 -0.11 -0.41 -0.55 8.60 7.47 1x3bA5 GLU 117 HA -0.03 0.28 0.90 -0.75 4.29 4.68 1x3bA5 GLU 117 HB2 -0.10 0.25 0.01 -0.04 2.09 2.20 1x3bA5 GLU 117 HB3 -0.05 -0.01 -0.08 -0.04 1.99 1.82 1x3bA5 GLU 117 HG2 -0.04 0.15 -0.34 -0.04 2.34 2.07 1x3bA5 GLU 117 HG3 -0.06 0.09 -0.19 -0.04 2.34 2.14 1x3bA5 PRO 118 HA -0.00 0.12 0.61 -0.51 4.44 4.66 1x3bA5 PRO 118 HB2 0.02 0.08 -0.04 -0.04 2.28 2.30 1x3bA5 PRO 118 HB3 0.00 0.02 0.06 -0.04 2.02 2.07 1x3bA5 PRO 118 HG2 0.01 0.03 0.06 -0.04 2.03 2.09 1x3bA5 PRO 118 HG3 0.00 0.05 0.05 -0.04 2.03 2.09 1x3bA5 PRO 118 HD2 -0.01 0.09 0.15 -0.04 3.68 3.87 1x3bA5 PRO 118 HD3 -0.01 0.21 0.17 -0.04 3.65 3.98 1x3bA5 VAL 119 H 0.02 0.34 0.29 -0.55 8.24 8.34 1x3bA5 VAL 119 HA 0.06 0.02 0.79 -0.75 4.13 4.25 1x3bA5 VAL 119 HB 0.05 0.04 0.07 -0.04 2.12 2.24 1x3bA5 VAL 119 HG13 0.14 -0.01 -0.26 -0.04 0.97 0.80 1x3bA5 VAL 119 HG23 0.07 -0.03 -0.30 -0.04 0.95 0.65 1x3bA5 ALA 120 H 0.09 0.82 0.27 -0.55 8.40 9.03 1x3bA5 ALA 120 HA 0.07 0.09 0.53 -0.75 4.34 4.27 1x3bA5 ALA 120 HB3 0.11 -0.02 -0.23 -0.04 1.41 1.24 1x3bA5 GLU 121 H 0.09 0.17 0.02 -0.55 8.60 8.33 1x3bA5 GLU 121 HA 0.07 0.22 0.73 -0.75 4.29 4.56 1x3bA5 GLU 121 HB2 0.09 -0.11 0.07 -0.04 2.09 2.10 1x3bA5 GLU 121 HB3 0.06 0.07 0.10 -0.04 1.99 2.18 1x3bA5 GLU 121 HG2 0.06 0.27 0.14 -0.04 2.34 2.77 1x3bA5 GLU 121 HG3 0.07 -0.09 -0.19 -0.04 2.34 2.09 1x3bA5 PRO 122 HA 0.23 0.03 0.64 -0.51 4.44 4.84 1x3bA5 PRO 122 HB2 0.23 -0.06 0.10 -0.04 2.28 2.51 1x3bA5 PRO 122 HB3 0.21 0.04 0.07 -0.04 2.02 2.30 1x3bA5 PRO 122 HG2 0.07 0.04 0.01 -0.04 2.03 2.12 1x3bA5 PRO 122 HG3 0.07 0.02 0.01 -0.04 2.03 2.09 1x3bA5 PRO 122 HD2 0.07 0.17 0.08 -0.04 3.68 3.96 1x3bA5 PRO 122 HD3 0.08 0.17 -0.30 -0.04 3.65 3.56 1x3bA5 ASP 123 H 0.46 0.07 0.19 -0.55 8.40 8.58 1x3bA5 ASP 123 HA 0.07 -0.07 0.37 -0.75 4.63 4.24 1x3bA5 ASP 123 HB2 0.06 0.23 -0.26 -0.04 2.71 2.71 1x3bA5 ASP 123 HB3 0.03 0.02 0.29 -0.04 2.70 3.00 1x3bA5 ILE 124 H -0.30 0.14 0.16 -0.55 8.25 7.70 1x3bA5 ILE 124 HA -0.06 0.23 0.99 -0.75 4.18 4.59 1x3bA5 ILE 124 HB -0.20 -0.16 0.26 -0.04 1.89 1.75 1x3bA5 ILE 124 HG12 -0.03 0.07 -0.16 -0.04 1.49 1.34 1x3bA5 ILE 124 HG13 -0.10 -0.16 -0.37 -0.04 1.21 0.54 1x3bA5 ILE 124 HG23 -0.04 0.01 -0.07 -0.04 0.93 0.79 1x3bA5 ILE 124 HD13 -0.09 -0.07 -0.23 -0.04 0.88 0.45 1x3bA5 MET 125 H -0.04 0.22 0.03 -0.55 8.47 8.13 1x3bA5 MET 125 HA -0.06 -0.00 0.50 -0.75 4.52 4.21 1x3bA5 MET 125 HB2 -0.02 -0.00 0.15 -0.04 2.15 2.24 1x3bA5 MET 125 HB3 -0.02 0.10 0.04 -0.04 2.03 2.11 1x3bA5 MET 125 HG2 -0.03 -0.09 -0.02 -0.04 2.63 2.45 1x3bA5 MET 125 HG3 -0.01 0.03 0.03 -0.04 2.56 2.57 1x3bA5 MET 125 HE3 -0.02 -0.01 -0.03 -0.04 2.10 1.99 1x3bA5 ALA 126 H -0.05 0.37 0.36 -0.55 8.40 8.54 1x3bA5 ALA 126 HA -0.03 0.33 0.84 -0.75 4.34 4.73 1x3bA5 ALA 126 HB3 -0.04 -0.05 -0.07 -0.04 1.41 1.21 1x3bA5 THR 127 H -0.01 -0.01 0.10 -0.55 8.28 7.81 1x3bA5 THR 127 HA -0.01 0.25 0.72 -0.75 4.39 4.60 1x3bA5 THR 127 HB -0.00 0.09 0.04 -0.04 4.32 4.41 1x3bA5 THR 127 HG23 -0.00 0.03 -0.46 -0.04 1.22 0.75 1x3bA5 ASN 128 H -0.01 -0.11 -0.10 -0.55 8.53 7.76 1x3bA5 ASN 128 HA -0.02 0.17 0.42 -0.75 4.76 4.58 1x3bA5 ASN 128 HB2 0.00 -0.01 0.17 -0.04 2.88 3.01 1x3bA5 ASN 128 HB3 -0.00 0.12 0.13 -0.04 2.79 2.99 1x3bA5 ASN 128 HD21 0.03 0.07 -0.27 -0.04 7.03 6.82 1x3bA5 ASN 128 HD22 0.03 -0.07 -0.08 -0.04 7.74 7.57 1x3bA5 GLY 129 H -0.03 0.26 0.10 -0.55 8.43 8.21 1x3bA5 GLY 129 HA2 -0.05 0.04 0.35 -0.51 4.01 3.84 1x3bA5 GLY 129 HA3 -0.01 0.16 0.63 -0.51 4.01 4.28 1x3bA5 VAL 130 H -0.07 0.37 0.24 -0.55 8.24 8.23 1x3bA5 VAL 130 HA -0.13 0.34 0.93 -0.75 4.13 4.51 1x3bA5 VAL 130 HB -0.07 -0.06 -0.22 -0.04 2.12 1.73 1x3bA5 VAL 130 HG13 -0.12 0.00 -0.15 -0.04 0.97 0.67 1x3bA5 VAL 130 HG23 -0.21 0.04 -0.09 -0.04 0.95 0.65 1x3bA5 VAL 131 H -0.42 0.23 0.33 -0.55 8.24 7.83 1x3bA5 VAL 131 HA -0.38 0.28 0.85 -0.75 4.13 4.13 1x3bA5 VAL 131 HB -0.18 0.04 0.01 -0.04 2.12 1.95 1x3bA5 VAL 131 HG13 -0.18 -0.01 -0.16 -0.04 0.97 0.57 1x3bA5 VAL 131 HG23 -0.12 0.01 -0.16 -0.04 0.95 0.64 1x3bA5 HIS 132 H -0.35 0.54 0.22 -0.55 8.41 8.28 1x3bA5 HIS 132 HA -0.06 0.15 0.92 -0.75 4.63 4.89 1x3bA5 HIS 132 HB2 -0.18 0.08 0.09 -0.04 3.26 3.21 1x3bA5 HIS 132 HB3 0.11 -0.00 0.01 -0.04 3.20 3.27 1x3bA5 HIS 132 HD2 -0.65 0.09 -0.14 -0.04 6.97 6.23 1x3bA5 HIS 132 HE1 -0.03 -0.12 0.16 -0.04 7.75 7.72 1x3bA5 VAL 133 H -0.01 0.38 -0.01 -0.55 8.24 8.05 1x3bA5 VAL 133 HA -0.13 0.25 0.54 -0.75 4.13 4.04 1x3bA5 VAL 133 HB 0.07 -0.24 0.18 -0.04 2.12 2.09 1x3bA5 VAL 133 HG13 0.07 0.06 -0.06 -0.04 0.97 1.01 1x3bA5 VAL 133 HG23 -0.14 0.00 0.04 -0.04 0.95 0.81 1x3bA5 ILE 134 H 0.05 0.35 -0.05 -0.55 8.25 8.05 1x3bA5 ILE 134 HA 0.10 0.09 0.95 -0.75 4.18 4.56 1x3bA5 ILE 134 HB 0.05 0.02 0.11 -0.04 1.89 2.03 1x3bA5 ILE 134 HG12 0.24 -0.01 -0.30 -0.04 1.49 1.38 1x3bA5 ILE 134 HG13 0.10 -0.16 -0.46 -0.04 1.21 0.65 1x3bA5 ILE 134 HG23 0.08 0.03 -0.08 -0.04 0.93 0.92 1x3bA5 ILE 134 HD13 0.19 0.04 0.02 -0.04 0.88 1.08 1x3bA5 THR 135 H 0.04 0.50 0.15 -0.55 8.28 8.42 1x3bA5 THR 135 HA 0.08 0.01 0.90 -0.75 4.39 4.63 1x3bA5 THR 135 HB 0.05 -0.04 0.13 -0.04 4.32 4.42 1x3bA5 THR 135 HG23 0.06 -0.01 -0.36 -0.04 1.22 0.87 1x3bA5 ASN 136 H 0.04 0.18 -0.18 -0.55 8.53 8.03 1x3bA5 ASN 136 HA -0.01 0.02 0.34 -0.75 4.76 4.36 1x3bA5 ASN 136 HB2 0.00 -0.02 -0.46 -0.04 2.88 2.36 1x3bA5 ASN 136 HB3 -0.01 0.07 -0.24 -0.04 2.79 2.56 1x3bA5 ASN 136 HD21 0.00 -0.02 0.01 -0.04 7.03 6.98 1x3bA5 ASN 136 HD22 0.00 -0.04 0.05 -0.04 7.74 7.72 1x3bA5 VAL 137 H -0.08 0.20 0.04 -0.55 8.24 7.85 1x3bA5 VAL 137 HA -0.03 0.04 0.61 -0.75 4.13 4.00 1x3bA5 VAL 137 HB -0.15 0.01 0.15 -0.04 2.12 2.09 1x3bA5 VAL 137 HG13 -0.13 0.06 -0.05 -0.04 0.97 0.80 1x3bA5 VAL 137 HG23 -0.64 -0.01 -0.11 -0.04 0.95 0.14 1x3bA5 LEU 138 H 0.29 0.11 0.20 -0.55 8.37 8.43 1x3bA5 LEU 138 HA 0.00 0.06 0.32 -0.75 4.35 3.97 1x3bA5 LEU 138 HB2 -0.66 -0.01 0.02 -0.04 1.64 0.95 1x3bA5 LEU 138 HB3 -0.06 0.04 0.05 -0.04 1.64 1.63 1x3bA5 LEU 138 HG -0.05 0.00 0.11 -0.04 1.64 1.66 1x3bA5 LEU 138 HD13 -0.63 -0.01 0.01 -0.04 0.93 0.26 1x3bA5 LEU 138 HD23 -0.15 0.03 0.01 -0.04 0.89 0.74 1x3bA5 GLN 139 H 0.01 0.23 0.20 -0.55 8.47 8.36 1x3bA5 GLN 139 HA -0.04 0.15 0.80 -0.75 4.36 4.52 1x3bA5 GLN 139 HB2 -0.04 -0.05 0.03 -0.04 2.15 2.05 1x3bA5 GLN 139 HB3 -0.08 0.11 0.04 -0.04 2.02 2.06 1x3bA5 GLN 139 HG2 -0.02 -0.05 0.04 -0.04 2.40 2.33 1x3bA5 GLN 139 HG3 -0.00 0.23 -0.46 -0.04 2.39 2.11 1x3bA5 GLN 139 HE21 -0.03 0.08 -0.02 -0.04 6.97 6.96 1x3bA5 GLN 139 HE22 -0.02 -0.09 0.00 -0.04 7.69 7.54 1x3bA5 PRO 140 HA -0.88 0.08 0.51 -0.51 4.44 3.65 1x3bA5 PRO 140 HB2 -0.23 -0.04 -0.07 -0.04 2.28 1.90 1x3bA5 PRO 140 HB3 -0.48 0.02 0.06 -0.04 2.02 1.58 1x3bA5 PRO 140 HG2 -0.13 0.03 -0.04 -0.04 2.03 1.85 1x3bA5 PRO 140 HG3 -0.16 0.04 -0.00 -0.04 2.03 1.87 1x3bA5 PRO 140 HD2 -0.12 0.12 0.16 -0.04 3.68 3.80 1x3bA5 PRO 140 HD3 -0.13 0.16 0.17 -0.04 3.65 3.80 1x3bA5 SER 141 H -0.21 0.01 0.13 -0.55 8.46 7.85 1x3bA5 SER 141 HA -0.08 0.18 0.55 -0.75 4.49 4.39 1x3bA5 SER 141 HB2 -0.04 0.08 0.04 -0.04 3.95 3.99 1x3bA5 SER 141 HB3 -0.04 0.01 0.12 -0.04 3.93 3.98 1x3bA5 GLY 142 H -0.07 -0.04 0.06 -0.55 8.43 7.83 1x3bA5 GLY 142 HA2 -0.04 -0.00 0.30 -0.51 4.01 3.75 1x3bA5 GLY 142 HA3 -0.05 0.11 0.22 -0.51 4.01 3.77 1x3bA5 PRO 143 HA -0.02 0.07 0.47 -0.51 4.44 4.46 1x3bA5 PRO 143 HB2 -0.01 0.02 0.20 -0.04 2.28 2.44 1x3bA5 PRO 143 HB3 -0.01 0.01 0.09 -0.04 2.02 2.07 1x3bA5 PRO 143 HG2 -0.02 0.04 0.10 -0.04 2.03 2.12 1x3bA5 PRO 143 HG3 -0.01 0.02 0.08 -0.04 2.03 2.07 1x3bA5 PRO 143 HD2 -0.03 0.14 0.10 -0.04 3.68 3.85 1x3bA5 PRO 143 HD3 -0.02 0.05 0.16 -0.04 3.65 3.79 1x3bA5 SER 144 H -0.02 0.57 -0.03 -0.55 8.46 8.43 1x3bA5 SER 144 HA -0.02 -0.07 0.37 -0.75 4.49 4.01 1x3bA5 SER 144 HB2 -0.02 0.19 -0.05 -0.04 3.95 4.03 1x3bA5 SER 144 HB3 -0.03 0.10 -0.06 -0.04 3.93 3.91 1x3bA5 SER 145 H -0.02 0.09 -0.08 -0.55 8.46 7.91 1x3bA5 SER 145 HA -0.02 0.06 0.46 -0.75 4.49 4.24 1x3bA5 SER 145 HB2 -0.02 -0.05 -0.15 -0.04 3.95 3.69 1x3bA5 SER 145 HB3 -0.02 -0.01 0.14 -0.04 3.93 4.00 1x3bA5 GLY 146 H -0.01 0.13 -0.00 -0.55 8.43 8.00 1x3bA5 GLY 146 HA2 -0.01 0.20 0.53 -0.51 4.01 4.23 1x3bA5 GLY 146 HA3 -0.01 0.05 0.18 -0.51 4.01 3.72