============================================================================= 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 -4.100 0.238 -7.776 -99.200 -91.000 TYR 43 0.840 -2.383 2.407 10.173 -99.200 -91.000 PHE 46 1.000 4.531 -1.560 0.026 -99.200 -91.000 PHE 53 1.000 -5.124 -8.930 -6.104 -99.200 -91.000 TYR 77 0.840 5.138 -9.742 3.888 -99.200 -91.000 HIS 78 0.900 0.520 -7.526 0.224 -99.200 -91.000 HIS 132 0.900 5.326 3.637 -1.059 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x3bA13 GLY 1 HA2 0.00 -0.06 0.20 -0.51 4.01 3.64 1x3bA13 GLY 1 HA3 -0.00 -0.05 0.16 -0.51 4.01 3.62 1x3bA13 SER 2 H -0.00 0.25 0.19 -0.55 8.46 8.35 1x3bA13 SER 2 HA -0.00 0.12 0.54 -0.75 4.49 4.39 1x3bA13 SER 2 HB2 -0.00 -0.05 -0.09 -0.04 3.95 3.77 1x3bA13 SER 2 HB3 -0.00 -0.02 0.13 -0.04 3.93 3.99 1x3bA13 SER 3 H -0.00 0.33 0.22 -0.55 8.46 8.46 1x3bA13 SER 3 HA -0.00 0.12 0.57 -0.75 4.49 4.42 1x3bA13 SER 3 HB2 -0.00 0.13 -0.10 -0.04 3.95 3.93 1x3bA13 SER 3 HB3 -0.00 -0.02 -0.08 -0.04 3.93 3.79 1x3bA13 GLY 4 H -0.00 0.23 0.20 -0.55 8.43 8.32 1x3bA13 GLY 4 HA2 -0.00 0.02 0.31 -0.51 4.01 3.83 1x3bA13 GLY 4 HA3 -0.00 0.19 0.73 -0.51 4.01 4.42 1x3bA13 SER 5 H -0.00 0.21 0.10 -0.55 8.46 8.22 1x3bA13 SER 5 HA -0.00 0.21 1.02 -0.75 4.49 4.97 1x3bA13 SER 5 HB2 -0.00 -0.03 -0.05 -0.04 3.95 3.82 1x3bA13 SER 5 HB3 -0.00 -0.00 0.17 -0.04 3.93 4.06 1x3bA13 SER 6 H -0.00 0.38 0.14 -0.55 8.46 8.43 1x3bA13 SER 6 HA -0.00 0.05 0.48 -0.75 4.49 4.27 1x3bA13 SER 6 HB2 -0.00 0.01 -0.34 -0.04 3.95 3.58 1x3bA13 SER 6 HB3 -0.00 0.11 -0.13 -0.04 3.93 3.87 1x3bA13 GLY 7 H -0.00 0.08 0.09 -0.55 8.43 8.06 1x3bA13 GLY 7 HA2 0.00 0.04 0.34 -0.51 4.01 3.88 1x3bA13 GLY 7 HA3 0.00 0.05 0.35 -0.51 4.01 3.90 1x3bA13 MET 8 H 0.00 0.17 0.13 -0.55 8.47 8.22 1x3bA13 MET 8 HA -0.00 0.19 0.53 -0.75 4.52 4.48 1x3bA13 MET 8 HB2 0.00 0.01 -0.13 -0.04 2.15 1.99 1x3bA13 MET 8 HB3 0.00 -0.11 0.08 -0.04 2.03 1.96 1x3bA13 MET 8 HG2 0.00 -0.08 0.07 -0.04 2.63 2.58 1x3bA13 MET 8 HG3 -0.00 0.26 -0.06 -0.04 2.56 2.71 1x3bA13 MET 8 HE3 0.00 0.01 -0.02 -0.04 2.10 2.05 1x3bA13 GLY 9 H 0.00 0.10 0.04 -0.55 8.43 8.03 1x3bA13 GLY 9 HA2 0.00 -0.02 0.35 -0.51 4.01 3.83 1x3bA13 GLY 9 HA3 0.01 0.21 0.60 -0.51 4.01 4.31 1x3bA13 THR 10 H 0.00 0.14 0.10 -0.55 8.28 7.97 1x3bA13 THR 10 HA 0.00 -0.14 0.32 -0.75 4.39 3.82 1x3bA13 THR 10 HB 0.01 0.18 0.03 -0.04 4.32 4.50 1x3bA13 THR 10 HG23 0.01 0.04 -0.00 -0.04 1.22 1.23 1x3bA13 VAL 11 H 0.00 0.14 0.06 -0.55 8.24 7.89 1x3bA13 VAL 11 HA -0.04 0.14 0.23 -0.75 4.13 3.71 1x3bA13 VAL 11 HB -0.03 0.05 -0.03 -0.04 2.12 2.06 1x3bA13 VAL 11 HG13 0.03 -0.04 0.04 -0.04 0.97 0.96 1x3bA13 VAL 11 HG23 -0.05 0.03 -0.13 -0.04 0.95 0.77 1x3bA13 MET 12 H -0.01 0.15 -0.33 -0.55 8.47 7.73 1x3bA13 MET 12 HA -0.01 0.09 0.30 -0.75 4.52 4.14 1x3bA13 MET 12 HB2 -0.01 0.05 -0.09 -0.04 2.15 2.06 1x3bA13 MET 12 HB3 -0.01 0.01 -0.17 -0.04 2.03 1.83 1x3bA13 MET 12 HG2 -0.03 0.03 -0.09 -0.04 2.63 2.50 1x3bA13 MET 12 HG3 -0.03 0.00 -0.10 -0.04 2.56 2.39 1x3bA13 MET 12 HE3 0.00 -0.01 -0.11 -0.04 2.10 1.95 1x3bA13 ASP 13 H 0.00 0.04 -0.30 -0.55 8.40 7.59 1x3bA13 ASP 13 HA 0.01 0.03 0.31 -0.75 4.63 4.22 1x3bA13 ASP 13 HB2 0.00 -0.11 0.02 -0.04 2.71 2.59 1x3bA13 ASP 13 HB3 0.01 0.04 -0.17 -0.04 2.70 2.54 1x3bA13 VAL 14 H 0.01 0.91 -0.41 -0.55 8.24 8.20 1x3bA13 VAL 14 HA 0.03 -0.03 0.30 -0.75 4.13 3.68 1x3bA13 VAL 14 HB -0.01 0.20 0.03 -0.04 2.12 2.30 1x3bA13 VAL 14 HG13 0.02 -0.03 -0.11 -0.04 0.97 0.80 1x3bA13 VAL 14 HG23 0.00 -0.04 -0.02 -0.04 0.95 0.85 1x3bA13 LEU 15 H 0.04 0.46 -0.73 -0.55 8.37 7.59 1x3bA13 LEU 15 HA 0.26 0.03 0.71 -0.75 4.35 4.60 1x3bA13 LEU 15 HB2 0.04 0.07 0.13 -0.04 1.64 1.84 1x3bA13 LEU 15 HB3 0.10 -0.04 0.10 -0.04 1.64 1.76 1x3bA13 LEU 15 HG -0.02 0.24 -0.00 -0.04 1.64 1.81 1x3bA13 LEU 15 HD13 -0.03 -0.05 -0.12 -0.04 0.93 0.69 1x3bA13 LEU 15 HD23 -0.20 -0.03 -0.08 -0.04 0.89 0.54 1x3bA13 LYS 16 H 0.04 0.24 0.12 -0.55 8.42 8.27 1x3bA13 LYS 16 HA 0.03 0.07 0.46 -0.75 4.32 4.12 1x3bA13 LYS 16 HB2 0.01 -0.04 0.12 -0.04 1.87 1.93 1x3bA13 LYS 16 HB3 0.01 -0.03 0.02 -0.04 1.79 1.74 1x3bA13 LYS 16 HG2 0.02 -0.02 -0.04 -0.04 1.46 1.38 1x3bA13 LYS 16 HG3 0.02 0.17 -0.12 -0.04 1.46 1.49 1x3bA13 LYS 16 HD2 0.00 -0.08 -0.15 -0.04 1.69 1.42 1x3bA13 LYS 16 HD3 0.00 -0.02 -0.08 -0.04 1.68 1.54 1x3bA13 LYS 16 HE2 0.00 0.04 -0.04 -0.04 2.99 2.95 1x3bA13 LYS 16 HE3 0.00 -0.04 -0.07 -0.04 2.99 2.84 1x3bA13 GLY 17 H 0.04 0.90 -0.05 -0.55 8.43 8.77 1x3bA13 GLY 17 HA2 0.01 -0.02 0.33 -0.51 4.01 3.82 1x3bA13 GLY 17 HA3 0.02 -0.02 0.19 -0.51 4.01 3.70 1x3bA13 ASP 18 H 0.07 0.27 -0.41 -0.55 8.40 7.78 1x3bA13 ASP 18 HA -0.05 0.05 0.61 -0.75 4.63 4.48 1x3bA13 ASP 18 HB2 0.16 0.25 0.19 -0.04 2.71 3.27 1x3bA13 ASP 18 HB3 -0.34 -0.27 -0.03 -0.04 2.70 2.03 1x3bA13 ASN 19 H -0.10 0.14 0.17 -0.55 8.53 8.19 1x3bA13 ASN 19 HA -0.06 0.21 0.38 -0.75 4.76 4.54 1x3bA13 ASN 19 HB2 -0.08 -0.04 0.13 -0.04 2.88 2.84 1x3bA13 ASN 19 HB3 -0.07 -0.03 -0.01 -0.04 2.79 2.63 1x3bA13 ASN 19 HD21 -0.05 -0.04 0.10 -0.04 7.03 7.00 1x3bA13 ASN 19 HD22 -0.03 0.03 0.02 -0.04 7.74 7.72 1x3bA13 ARG 20 H -0.28 0.06 -0.10 -0.55 8.46 7.58 1x3bA13 ARG 20 HA -0.21 0.02 0.34 -0.75 4.34 3.74 1x3bA13 ARG 20 HB2 -1.29 0.06 0.02 -0.04 1.90 0.64 1x3bA13 ARG 20 HB3 -0.50 -0.03 0.04 -0.04 1.80 1.27 1x3bA13 ARG 20 HG2 -0.21 0.00 0.06 -0.04 1.67 1.49 1x3bA13 ARG 20 HG3 -0.24 -0.07 0.10 -0.04 1.67 1.42 1x3bA13 ARG 20 HD2 -0.52 0.05 0.03 -0.04 3.22 2.74 1x3bA13 ARG 20 HD3 -0.20 0.03 0.03 -0.04 3.22 3.04 1x3bA13 PHE 21 H -0.37 0.22 -0.54 -0.55 8.34 7.09 1x3bA13 PHE 21 HA -0.02 0.12 0.74 -0.75 4.62 4.70 1x3bA13 PHE 21 HB2 0.00 0.24 0.22 -0.04 3.15 3.58 1x3bA13 PHE 21 HB3 0.03 -0.09 0.12 -0.04 3.06 3.08 1x3bA13 PHE 21 HD2 0.04 0.14 -0.04 -0.04 7.28 7.38 1x3bA13 PHE 21 HE2 0.04 0.01 -0.05 -0.04 7.38 7.35 1x3bA13 PHE 21 HZ 0.04 -0.03 -0.01 -0.04 7.32 7.28 1x3bA13 SER 22 H -0.05 0.35 -0.40 -0.55 8.46 7.81 1x3bA13 SER 22 HA -0.01 0.24 0.62 -0.75 4.49 4.59 1x3bA13 SER 22 HB2 -0.05 -0.05 0.01 -0.04 3.95 3.82 1x3bA13 SER 22 HB3 -0.05 0.08 0.14 -0.04 3.93 4.06 1x3bA13 MET 23 H -0.16 0.19 0.07 -0.55 8.47 8.02 1x3bA13 MET 23 HA -0.13 0.06 0.30 -0.75 4.52 4.00 1x3bA13 MET 23 HB2 -0.61 -0.01 0.09 -0.04 2.15 1.58 1x3bA13 MET 23 HB3 -0.54 0.05 -0.06 -0.04 2.03 1.45 1x3bA13 MET 23 HG2 -0.15 0.03 0.05 -0.04 2.63 2.52 1x3bA13 MET 23 HG3 -0.17 -0.02 0.09 -0.04 2.56 2.43 1x3bA13 MET 23 HE3 -0.12 0.00 -0.04 -0.04 2.10 1.91 1x3bA13 LEU 24 H -0.19 0.06 -0.61 -0.55 8.37 7.08 1x3bA13 LEU 24 HA 0.15 0.05 0.31 -0.75 4.35 4.11 1x3bA13 LEU 24 HB2 0.35 0.02 -0.00 -0.04 1.64 1.96 1x3bA13 LEU 24 HB3 0.12 0.05 -0.08 -0.04 1.64 1.69 1x3bA13 LEU 24 HG 0.07 0.02 -0.30 -0.04 1.64 1.38 1x3bA13 LEU 24 HD13 0.09 -0.02 -0.07 -0.04 0.93 0.90 1x3bA13 LEU 24 HD23 0.05 0.02 -0.02 -0.04 0.89 0.90 1x3bA13 VAL 25 H 0.03 0.40 -0.19 -0.55 8.24 7.93 1x3bA13 VAL 25 HA 0.02 -0.08 0.31 -0.75 4.13 3.62 1x3bA13 VAL 25 HB 0.01 0.22 0.19 -0.04 2.12 2.50 1x3bA13 VAL 25 HG13 0.00 -0.03 -0.15 -0.04 0.97 0.75 1x3bA13 VAL 25 HG23 0.04 0.04 -0.09 -0.04 0.95 0.91 1x3bA13 ALA 26 H -0.02 0.44 -0.28 -0.55 8.40 8.00 1x3bA13 ALA 26 HA -0.00 -0.05 0.30 -0.75 4.34 3.83 1x3bA13 ALA 26 HB3 -0.02 0.04 0.03 -0.04 1.41 1.42 1x3bA13 ALA 27 H 0.02 0.49 -0.19 -0.55 8.40 8.17 1x3bA13 ALA 27 HA 0.03 0.04 0.34 -0.75 4.34 4.00 1x3bA13 ALA 27 HB3 0.08 -0.02 0.09 -0.04 1.41 1.52 1x3bA13 ILE 28 H 0.02 0.50 -0.11 -0.55 8.25 8.11 1x3bA13 ILE 28 HA 0.01 -0.01 0.45 -0.75 4.18 3.87 1x3bA13 ILE 28 HB 0.01 0.15 0.18 -0.04 1.89 2.18 1x3bA13 ILE 28 HG12 0.00 -0.03 -0.07 -0.04 1.49 1.36 1x3bA13 ILE 28 HG13 0.02 0.08 -0.05 -0.04 1.21 1.21 1x3bA13 ILE 28 HG23 -0.02 -0.06 -0.18 -0.04 0.93 0.63 1x3bA13 ILE 28 HD13 0.01 -0.00 -0.12 -0.04 0.88 0.72 1x3bA13 GLN 29 H 0.00 0.82 0.11 -0.55 8.47 8.85 1x3bA13 GLN 29 HA -0.00 -0.15 0.33 -0.75 4.36 3.78 1x3bA13 GLN 29 HB2 -0.00 0.06 -0.03 -0.04 2.15 2.14 1x3bA13 GLN 29 HB3 -0.00 0.09 -0.03 -0.04 2.02 2.04 1x3bA13 GLN 29 HG2 -0.00 -0.07 0.06 -0.04 2.40 2.35 1x3bA13 GLN 29 HG3 -0.00 -0.03 -0.02 -0.04 2.39 2.29 1x3bA13 GLN 29 HE21 -0.00 -0.04 -0.02 -0.04 6.97 6.86 1x3bA13 GLN 29 HE22 -0.00 0.01 -0.03 -0.04 7.69 7.63 1x3bA13 SER 30 H 0.00 0.75 -0.43 -0.55 8.46 8.23 1x3bA13 SER 30 HA 0.00 0.01 0.53 -0.75 4.49 4.28 1x3bA13 SER 30 HB2 0.01 0.17 0.10 -0.04 3.95 4.19 1x3bA13 SER 30 HB3 0.01 0.05 0.03 -0.04 3.93 3.98 1x3bA13 ALA 31 H 0.01 0.62 0.17 -0.55 8.40 8.66 1x3bA13 ALA 31 HA 0.01 -0.04 0.48 -0.75 4.34 4.02 1x3bA13 ALA 31 HB3 0.01 -0.06 0.15 -0.04 1.41 1.47 1x3bA13 GLY 32 H -0.00 0.75 -0.27 -0.55 8.43 8.35 1x3bA13 GLY 32 HA2 -0.01 0.01 0.23 -0.51 4.01 3.73 1x3bA13 GLY 32 HA3 -0.01 0.14 0.53 -0.51 4.01 4.16 1x3bA13 LEU 33 H -0.02 0.22 -0.07 -0.55 8.37 7.96 1x3bA13 LEU 33 HA -0.05 0.22 0.65 -0.75 4.35 4.42 1x3bA13 LEU 33 HB2 -0.02 -0.02 -0.00 -0.04 1.64 1.56 1x3bA13 LEU 33 HB3 -0.06 -0.01 -0.08 -0.04 1.64 1.45 1x3bA13 LEU 33 HG -0.02 0.09 -0.22 -0.04 1.64 1.45 1x3bA13 LEU 33 HD13 0.01 0.02 -0.08 -0.04 0.93 0.84 1x3bA13 LEU 33 HD23 -0.05 0.01 -0.04 -0.04 0.89 0.76 1x3bA13 THR 34 H -0.03 0.10 -0.22 -0.55 8.28 7.59 1x3bA13 THR 34 HA -0.04 0.02 0.21 -0.75 4.39 3.83 1x3bA13 THR 34 HB -0.02 0.02 -0.01 -0.04 4.32 4.28 1x3bA13 THR 34 HG23 -0.01 0.01 -0.16 -0.04 1.22 1.01 1x3bA13 GLU 35 H -0.03 0.14 -0.30 -0.55 8.60 7.86 1x3bA13 GLU 35 HA -0.02 0.05 0.22 -0.75 4.29 3.79 1x3bA13 GLU 35 HB2 -0.02 0.04 -0.01 -0.04 2.09 2.05 1x3bA13 GLU 35 HB3 -0.02 0.08 -0.10 -0.04 1.99 1.91 1x3bA13 GLU 35 HG2 -0.01 -0.05 -0.01 -0.04 2.34 2.24 1x3bA13 GLU 35 HG3 -0.01 0.03 -0.02 -0.04 2.34 2.31 1x3bA13 THR 36 H -0.06 0.13 -0.33 -0.55 8.28 7.47 1x3bA13 THR 36 HA -0.07 0.04 0.31 -0.75 4.39 3.91 1x3bA13 THR 36 HB -0.17 0.14 0.15 -0.04 4.32 4.40 1x3bA13 THR 36 HG23 -0.40 -0.00 -0.12 -0.04 1.22 0.66 1x3bA13 LEU 37 H -0.19 0.51 -0.07 -0.55 8.37 8.08 1x3bA13 LEU 37 HA -0.27 0.08 0.38 -0.75 4.35 3.78 1x3bA13 LEU 37 HB2 -0.08 0.01 -0.01 -0.04 1.64 1.51 1x3bA13 LEU 37 HB3 -0.07 -0.18 0.06 -0.04 1.64 1.41 1x3bA13 LEU 37 HG -0.25 0.11 -0.03 -0.04 1.64 1.43 1x3bA13 LEU 37 HD13 -0.06 -0.03 -0.16 -0.04 0.93 0.63 1x3bA13 LEU 37 HD23 -0.30 0.00 -0.07 -0.04 0.89 0.49 1x3bA13 ASN 38 H -0.05 0.44 -0.88 -0.55 8.53 7.49 1x3bA13 ASN 38 HA 0.00 -0.11 0.59 -0.75 4.76 4.48 1x3bA13 ASN 38 HB2 -0.02 0.00 -0.10 -0.04 2.88 2.73 1x3bA13 ASN 38 HB3 -0.00 -0.04 0.13 -0.04 2.79 2.83 1x3bA13 ASN 38 HD21 -0.00 0.03 -0.05 -0.04 7.03 6.96 1x3bA13 ASN 38 HD22 -0.00 -0.05 -0.06 -0.04 7.74 7.58 1x3bA13 ARG 39 H 0.04 0.36 -0.56 -0.55 8.46 7.75 1x3bA13 ARG 39 HA 0.04 0.08 0.98 -0.75 4.34 4.69 1x3bA13 ARG 39 HB2 0.08 0.22 0.12 -0.04 1.90 2.29 1x3bA13 ARG 39 HB3 0.07 -0.02 0.02 -0.04 1.80 1.83 1x3bA13 ARG 39 HG2 0.02 -0.03 -0.03 -0.04 1.67 1.58 1x3bA13 ARG 39 HG3 0.01 0.17 -0.34 -0.04 1.67 1.47 1x3bA13 ARG 39 HD2 0.01 -0.09 -0.14 -0.04 3.22 2.97 1x3bA13 ARG 39 HD3 0.04 0.01 -0.04 -0.04 3.22 3.19 1x3bA13 GLU 40 H 0.04 0.07 0.12 -0.55 8.60 8.29 1x3bA13 GLU 40 HA 0.04 0.02 0.40 -0.75 4.29 3.99 1x3bA13 GLU 40 HB2 0.02 -0.02 0.14 -0.04 2.09 2.19 1x3bA13 GLU 40 HB3 0.01 0.03 0.03 -0.04 1.99 2.02 1x3bA13 GLU 40 HG2 0.01 0.03 0.07 -0.04 2.34 2.42 1x3bA13 GLU 40 HG3 0.02 -0.03 0.07 -0.04 2.34 2.35 1x3bA13 GLY 41 H 0.00 0.22 0.27 -0.55 8.43 8.37 1x3bA13 GLY 41 HA2 -0.08 -0.02 0.29 -0.51 4.01 3.69 1x3bA13 GLY 41 HA3 -0.12 0.13 0.65 -0.51 4.01 4.17 1x3bA13 VAL 42 H -0.61 0.30 0.11 -0.55 8.24 7.49 1x3bA13 VAL 42 HA -0.15 0.13 0.77 -0.75 4.13 4.12 1x3bA13 VAL 42 HB -0.14 -0.21 -0.09 -0.04 2.12 1.64 1x3bA13 VAL 42 HG13 -0.09 0.02 -0.13 -0.04 0.97 0.74 1x3bA13 VAL 42 HG23 -0.21 0.02 -0.07 -0.04 0.95 0.65 1x3bA13 TYR 43 H -0.02 0.10 0.09 -0.55 8.29 7.91 1x3bA13 TYR 43 HA -0.01 0.25 0.59 -0.75 4.56 4.63 1x3bA13 TYR 43 HB2 -0.02 -0.06 0.08 -0.04 3.06 3.01 1x3bA13 TYR 43 HB3 -0.01 -0.01 -0.01 -0.04 2.98 2.91 1x3bA13 TYR 43 HD2 -0.00 0.16 0.01 -0.04 7.15 7.27 1x3bA13 TYR 43 HE2 0.00 0.09 -0.08 -0.04 6.85 6.82 1x3bA13 THR 44 H 0.07 0.15 0.08 -0.55 8.28 8.04 1x3bA13 THR 44 HA -0.09 0.17 0.87 -0.75 4.39 4.59 1x3bA13 THR 44 HB 0.05 -0.01 0.23 -0.04 4.32 4.55 1x3bA13 THR 44 HG23 -0.03 0.02 -0.06 -0.04 1.22 1.11 1x3bA13 VAL 45 H -0.15 0.34 0.31 -0.55 8.24 8.19 1x3bA13 VAL 45 HA 0.06 0.54 0.97 -0.75 4.13 4.94 1x3bA13 VAL 45 HB -0.07 -0.05 -0.02 -0.04 2.12 1.94 1x3bA13 VAL 45 HG13 0.05 0.01 -0.14 -0.04 0.97 0.84 1x3bA13 VAL 45 HG23 0.00 0.01 -0.17 -0.04 0.95 0.75 1x3bA13 PHE 46 H 0.26 0.29 0.12 -0.55 8.34 8.46 1x3bA13 PHE 46 HA 0.02 0.08 0.95 -0.75 4.62 4.92 1x3bA13 PHE 46 HB2 0.12 0.04 0.22 -0.04 3.15 3.49 1x3bA13 PHE 46 HB3 0.08 -0.04 0.03 -0.04 3.06 3.08 1x3bA13 PHE 46 HD2 0.01 0.30 -0.01 -0.04 7.28 7.54 1x3bA13 PHE 46 HE2 -0.06 -0.03 -0.14 -0.04 7.38 7.12 1x3bA13 PHE 46 HZ -0.10 -0.04 -0.12 -0.04 7.32 7.02 1x3bA13 ALA 47 H -0.09 0.14 -0.03 -0.55 8.40 7.87 1x3bA13 ALA 47 HA 0.02 0.22 0.92 -0.75 4.34 4.75 1x3bA13 ALA 47 HB3 -0.41 0.00 0.04 -0.04 1.41 1.00 1x3bA13 PRO 48 HA 0.13 0.26 0.45 -0.51 4.44 4.77 1x3bA13 PRO 48 HB2 0.14 -0.12 -0.03 -0.04 2.28 2.22 1x3bA13 PRO 48 HB3 0.08 0.05 -0.23 -0.04 2.02 1.88 1x3bA13 PRO 48 HG2 0.03 0.03 -0.06 -0.04 2.03 1.99 1x3bA13 PRO 48 HG3 -0.07 0.07 -0.06 -0.04 2.03 1.93 1x3bA13 PRO 48 HD2 0.23 0.04 0.16 -0.04 3.68 4.08 1x3bA13 PRO 48 HD3 0.09 0.40 0.27 -0.04 3.65 4.36 1x3bA13 THR 49 H 0.20 -0.03 0.03 -0.55 8.28 7.93 1x3bA13 THR 49 HA 0.34 0.29 0.77 -0.75 4.39 5.04 1x3bA13 THR 49 HB 0.13 -0.11 0.21 -0.04 4.32 4.51 1x3bA13 THR 49 HG23 0.17 0.10 0.01 -0.04 1.22 1.46 1x3bA13 ASN 50 H 0.10 0.15 0.20 -0.55 8.53 8.44 1x3bA13 ASN 50 HA 0.08 0.22 0.68 -0.75 4.76 4.99 1x3bA13 ASN 50 HB2 0.03 -0.05 0.20 -0.04 2.88 3.02 1x3bA13 ASN 50 HB3 0.01 0.05 0.06 -0.04 2.79 2.87 1x3bA13 ASN 50 HD21 -0.01 -0.07 0.15 -0.04 7.03 7.06 1x3bA13 ASN 50 HD22 -0.09 -0.01 0.12 -0.04 7.74 7.73 1x3bA13 GLU 51 H 0.08 0.13 0.11 -0.55 8.60 8.37 1x3bA13 GLU 51 HA 0.07 0.12 0.39 -0.75 4.29 4.12 1x3bA13 GLU 51 HB2 0.06 -0.03 0.09 -0.04 2.09 2.17 1x3bA13 GLU 51 HB3 0.05 0.10 0.03 -0.04 1.99 2.13 1x3bA13 GLU 51 HG2 0.04 0.02 0.03 -0.04 2.34 2.39 1x3bA13 GLU 51 HG3 0.03 -0.02 0.05 -0.04 2.34 2.37 1x3bA13 ALA 52 H 0.17 -0.06 -1.01 -0.55 8.40 6.95 1x3bA13 ALA 52 HA 0.06 0.19 0.35 -0.75 4.34 4.19 1x3bA13 ALA 52 HB3 0.13 0.01 -0.13 -0.04 1.41 1.38 1x3bA13 PHE 53 H 0.46 0.29 -0.15 -0.55 8.34 8.39 1x3bA13 PHE 53 HA 0.03 0.07 0.45 -0.75 4.62 4.42 1x3bA13 PHE 53 HB2 0.03 0.13 0.19 -0.04 3.15 3.46 1x3bA13 PHE 53 HB3 0.02 0.02 -0.04 -0.04 3.06 3.02 1x3bA13 PHE 53 HD2 0.03 0.11 0.03 -0.04 7.28 7.41 1x3bA13 PHE 53 HE2 0.03 0.05 -0.10 -0.04 7.38 7.31 1x3bA13 PHE 53 HZ -0.01 -0.02 -0.05 -0.04 7.32 7.20 1x3bA13 ARG 54 H 0.18 0.30 -0.11 -0.55 8.46 8.27 1x3bA13 ARG 54 HA 0.08 0.03 0.27 -0.75 4.34 3.97 1x3bA13 ARG 54 HB2 0.07 -0.02 0.05 -0.04 1.90 1.96 1x3bA13 ARG 54 HB3 0.05 0.03 -0.01 -0.04 1.80 1.82 1x3bA13 ARG 54 HG2 0.04 0.01 0.02 -0.04 1.67 1.70 1x3bA13 ARG 54 HG3 0.07 -0.02 0.03 -0.04 1.67 1.71 1x3bA13 ARG 54 HD2 0.04 -0.04 -0.16 -0.04 3.22 3.02 1x3bA13 ARG 54 HD3 0.05 -0.04 -0.05 -0.04 3.22 3.14 1x3bA13 ALA 55 H 0.06 0.11 -0.96 -0.55 8.40 7.06 1x3bA13 ALA 55 HA 0.03 -0.01 0.41 -0.75 4.34 4.02 1x3bA13 ALA 55 HB3 0.02 0.00 0.10 -0.04 1.41 1.49 1x3bA13 LEU 56 H 0.02 0.35 -0.09 -0.55 8.37 8.10 1x3bA13 LEU 56 HA -0.01 -0.01 0.40 -0.75 4.35 3.98 1x3bA13 LEU 56 HB2 0.03 0.20 0.16 -0.04 1.64 1.99 1x3bA13 LEU 56 HB3 0.00 -0.10 0.05 -0.04 1.64 1.55 1x3bA13 LEU 56 HG -0.10 0.01 0.14 -0.04 1.64 1.65 1x3bA13 LEU 56 HD13 -0.13 -0.03 -0.01 -0.04 0.93 0.72 1x3bA13 LEU 56 HD23 -0.04 -0.00 0.03 -0.04 0.89 0.83 1x3bA13 PRO 57 HA 0.01 0.30 0.60 -0.51 4.44 4.84 1x3bA13 PRO 57 HB2 0.00 -0.21 0.14 -0.04 2.28 2.17 1x3bA13 PRO 57 HB3 0.00 0.14 0.17 -0.04 2.02 2.30 1x3bA13 PRO 57 HG2 -0.00 -0.12 0.13 -0.04 2.03 1.99 1x3bA13 PRO 57 HG3 -0.01 0.13 0.12 -0.04 2.03 2.24 1x3bA13 PRO 57 HD2 -0.00 0.01 0.24 -0.04 3.68 3.88 1x3bA13 PRO 57 HD3 -0.01 0.23 0.25 -0.04 3.65 4.08 1x3bA13 PRO 58 HA 0.02 0.10 0.51 -0.51 4.44 4.56 1x3bA13 PRO 58 HB2 0.01 0.03 0.10 -0.04 2.28 2.38 1x3bA13 PRO 58 HB3 0.01 0.07 0.13 -0.04 2.02 2.20 1x3bA13 PRO 58 HG2 0.01 0.03 0.05 -0.04 2.03 2.08 1x3bA13 PRO 58 HG3 0.01 0.09 0.10 -0.04 2.03 2.19 1x3bA13 PRO 58 HD2 0.01 0.07 0.23 -0.04 3.68 3.94 1x3bA13 PRO 58 HD3 0.01 0.26 0.26 -0.04 3.65 4.15 1x3bA13 ARG 59 H 0.01 0.00 -0.57 -0.55 8.46 7.35 1x3bA13 ARG 59 HA 0.01 0.23 0.80 -0.75 4.34 4.62 1x3bA13 ARG 59 HB2 0.00 -0.00 0.04 -0.04 1.90 1.90 1x3bA13 ARG 59 HB3 0.00 0.04 -0.06 -0.04 1.80 1.74 1x3bA13 ARG 59 HG2 0.00 0.01 0.10 -0.04 1.67 1.74 1x3bA13 ARG 59 HG3 0.00 0.02 0.00 -0.04 1.67 1.65 1x3bA13 ARG 59 HD2 -0.00 0.01 -0.03 -0.04 3.22 3.16 1x3bA13 ARG 59 HD3 -0.00 -0.00 -0.07 -0.04 3.22 3.11 1x3bA13 GLU 60 H 0.01 0.10 -0.07 -0.55 8.60 8.09 1x3bA13 GLU 60 HA 0.00 0.17 0.76 -0.75 4.29 4.47 1x3bA13 GLU 60 HB2 -0.01 0.03 0.05 -0.04 2.09 2.13 1x3bA13 GLU 60 HB3 -0.00 0.01 0.13 -0.04 1.99 2.09 1x3bA13 GLU 60 HG2 -0.00 0.05 -0.25 -0.04 2.34 2.10 1x3bA13 GLU 60 HG3 -0.00 -0.08 -0.03 -0.04 2.34 2.19 1x3bA13 ARG 61 H 0.02 0.48 -0.01 -0.55 8.46 8.40 1x3bA13 ARG 61 HA 0.05 0.07 0.28 -0.75 4.34 4.00 1x3bA13 ARG 61 HB2 0.03 0.28 0.10 -0.04 1.90 2.27 1x3bA13 ARG 61 HB3 0.03 -0.10 0.03 -0.04 1.80 1.73 1x3bA13 ARG 61 HG2 0.10 -0.05 -0.05 -0.04 1.67 1.63 1x3bA13 ARG 61 HG3 0.07 0.18 -0.14 -0.04 1.67 1.74 1x3bA13 ARG 61 HD2 0.04 -0.01 -0.08 -0.04 3.22 3.13 1x3bA13 ARG 61 HD3 0.05 -0.03 -0.15 -0.04 3.22 3.05 1x3bA13 SER 62 H 0.02 0.19 -0.19 -0.55 8.46 7.94 1x3bA13 SER 62 HA 0.02 0.07 0.25 -0.75 4.49 4.08 1x3bA13 SER 62 HB2 0.01 0.02 0.05 -0.04 3.95 3.99 1x3bA13 SER 62 HB3 0.01 0.04 -0.02 -0.04 3.93 3.91 1x3bA13 ARG 63 H 0.01 0.12 -0.59 -0.55 8.46 7.45 1x3bA13 ARG 63 HA 0.01 -0.03 0.29 -0.75 4.34 3.86 1x3bA13 ARG 63 HB2 0.01 0.11 0.22 -0.04 1.90 2.20 1x3bA13 ARG 63 HB3 0.01 0.01 0.04 -0.04 1.80 1.82 1x3bA13 ARG 63 HG2 0.00 -0.04 0.05 -0.04 1.67 1.64 1x3bA13 ARG 63 HG3 0.00 -0.10 0.07 -0.04 1.67 1.60 1x3bA13 ARG 63 HD2 0.01 -0.03 0.11 -0.04 3.22 3.26 1x3bA13 ARG 63 HD3 0.00 0.02 0.12 -0.04 3.22 3.32 1x3bA13 LEU 64 H 0.02 0.79 -0.06 -0.55 8.37 8.57 1x3bA13 LEU 64 HA 0.02 -0.01 0.33 -0.75 4.35 3.94 1x3bA13 LEU 64 HB2 0.03 0.16 0.16 -0.04 1.64 1.96 1x3bA13 LEU 64 HB3 0.03 -0.06 -0.02 -0.04 1.64 1.56 1x3bA13 LEU 64 HG 0.00 0.01 0.06 -0.04 1.64 1.68 1x3bA13 LEU 64 HD13 -0.01 -0.02 -0.00 -0.04 0.93 0.86 1x3bA13 LEU 64 HD23 0.01 -0.02 -0.13 -0.04 0.89 0.71 1x3bA13 LEU 65 H 0.04 0.54 -0.16 -0.55 8.37 8.24 1x3bA13 LEU 65 HA 0.03 -0.03 0.32 -0.75 4.35 3.91 1x3bA13 LEU 65 HB2 0.03 0.00 0.04 -0.04 1.64 1.67 1x3bA13 LEU 65 HB3 0.02 -0.08 0.06 -0.04 1.64 1.60 1x3bA13 LEU 65 HG 0.06 0.24 0.02 -0.04 1.64 1.93 1x3bA13 LEU 65 HD13 0.04 -0.06 -0.15 -0.04 0.93 0.72 1x3bA13 LEU 65 HD23 0.06 -0.02 -0.05 -0.04 0.89 0.83 1x3bA13 GLY 66 H 0.02 0.30 -0.94 -0.55 8.43 7.25 1x3bA13 GLY 66 HA2 0.01 0.01 0.68 -0.51 4.01 4.20 1x3bA13 GLY 66 HA3 0.01 -0.14 0.33 -0.51 4.01 3.71 1x3bA13 ASP 67 H 0.01 0.23 0.22 -0.55 8.40 8.31 1x3bA13 ASP 67 HA 0.01 -0.02 0.45 -0.75 4.63 4.32 1x3bA13 ASP 67 HB2 0.01 0.07 0.17 -0.04 2.71 2.91 1x3bA13 ASP 67 HB3 0.01 -0.13 0.01 -0.04 2.70 2.55 1x3bA13 ALA 68 H 0.01 0.09 0.27 -0.55 8.40 8.22 1x3bA13 ALA 68 HA 0.01 0.26 0.63 -0.75 4.34 4.49 1x3bA13 ALA 68 HB3 0.01 0.05 0.09 -0.04 1.41 1.52 1x3bA13 LYS 69 H 0.01 0.10 0.10 -0.55 8.42 8.07 1x3bA13 LYS 69 HA 0.01 0.11 0.37 -0.75 4.32 4.06 1x3bA13 LYS 69 HB2 0.01 -0.05 0.16 -0.04 1.87 1.94 1x3bA13 LYS 69 HB3 0.01 0.06 -0.01 -0.04 1.79 1.81 1x3bA13 LYS 69 HG2 0.01 0.02 0.09 -0.04 1.46 1.54 1x3bA13 LYS 69 HG3 0.01 0.02 0.07 -0.04 1.46 1.51 1x3bA13 LYS 69 HD2 0.01 0.00 -0.00 -0.04 1.69 1.66 1x3bA13 LYS 69 HD3 0.01 0.01 0.01 -0.04 1.68 1.67 1x3bA13 LYS 69 HE2 0.01 -0.00 0.02 -0.04 2.99 2.98 1x3bA13 LYS 69 HE3 0.01 0.01 0.01 -0.04 2.99 2.97 1x3bA13 GLU 70 H 0.01 0.07 -0.30 -0.55 8.60 7.83 1x3bA13 GLU 70 HA 0.01 0.07 0.37 -0.75 4.29 3.98 1x3bA13 GLU 70 HB2 0.01 0.02 -0.03 -0.04 2.09 2.05 1x3bA13 GLU 70 HB3 0.00 0.04 -0.06 -0.04 1.99 1.94 1x3bA13 GLU 70 HG2 -0.00 0.02 0.01 -0.04 2.34 2.32 1x3bA13 GLU 70 HG3 0.00 -0.04 -0.01 -0.04 2.34 2.26 1x3bA13 LEU 71 H 0.01 0.12 -0.65 -0.55 8.37 7.30 1x3bA13 LEU 71 HA 0.02 -0.00 0.50 -0.75 4.35 4.11 1x3bA13 LEU 71 HB2 0.02 0.41 0.38 -0.04 1.64 2.41 1x3bA13 LEU 71 HB3 0.02 -0.10 0.28 -0.04 1.64 1.79 1x3bA13 LEU 71 HG 0.03 -0.06 -0.03 -0.04 1.64 1.54 1x3bA13 LEU 71 HD13 0.02 0.06 -0.01 -0.04 0.93 0.96 1x3bA13 LEU 71 HD23 0.03 -0.06 -0.15 -0.04 0.89 0.66 1x3bA13 ALA 72 H 0.02 0.66 0.18 -0.55 8.40 8.71 1x3bA13 ALA 72 HA 0.02 -0.06 0.34 -0.75 4.34 3.89 1x3bA13 ALA 72 HB3 0.02 0.03 0.06 -0.04 1.41 1.48 1x3bA13 ASN 73 H 0.03 0.44 -0.63 -0.55 8.53 7.82 1x3bA13 ASN 73 HA 0.05 -0.02 0.34 -0.75 4.76 4.38 1x3bA13 ASN 73 HB2 0.02 0.19 0.17 -0.04 2.88 3.22 1x3bA13 ASN 73 HB3 0.02 0.11 0.06 -0.04 2.79 2.94 1x3bA13 ASN 73 HD21 0.01 -0.04 -0.03 -0.04 7.03 6.92 1x3bA13 ASN 73 HD22 0.01 -0.01 -0.01 -0.04 7.74 7.68 1x3bA13 ILE 74 H 0.04 0.58 -0.02 -0.55 8.25 8.30 1x3bA13 ILE 74 HA 0.12 -0.01 0.44 -0.75 4.18 3.98 1x3bA13 ILE 74 HB 0.03 0.14 0.25 -0.04 1.89 2.26 1x3bA13 ILE 74 HG12 0.01 0.14 0.15 -0.04 1.49 1.75 1x3bA13 ILE 74 HG13 0.00 -0.05 0.07 -0.04 1.21 1.20 1x3bA13 ILE 74 HG23 0.05 -0.02 -0.10 -0.04 0.93 0.82 1x3bA13 ILE 74 HD13 -0.01 -0.00 0.06 -0.04 0.88 0.88 1x3bA13 LEU 75 H 0.06 0.57 -0.11 -0.55 8.37 8.34 1x3bA13 LEU 75 HA 0.08 0.01 0.36 -0.75 4.35 4.05 1x3bA13 LEU 75 HB2 0.04 0.09 0.08 -0.04 1.64 1.81 1x3bA13 LEU 75 HB3 0.04 -0.09 -0.03 -0.04 1.64 1.52 1x3bA13 LEU 75 HG 0.02 0.15 -0.23 -0.04 1.64 1.54 1x3bA13 LEU 75 HD13 0.01 -0.01 -0.25 -0.04 0.93 0.65 1x3bA13 LEU 75 HD23 -0.04 -0.01 -0.09 -0.04 0.89 0.71 1x3bA13 LYS 76 H 0.09 0.97 -0.13 -0.55 8.42 8.80 1x3bA13 LYS 76 HA 0.08 -0.03 0.41 -0.75 4.32 4.03 1x3bA13 LYS 76 HB2 0.09 0.26 0.25 -0.04 1.87 2.43 1x3bA13 LYS 76 HB3 0.08 -0.24 0.02 -0.04 1.79 1.61 1x3bA13 LYS 76 HG2 0.04 -0.08 -0.07 -0.04 1.46 1.31 1x3bA13 LYS 76 HG3 0.04 0.01 -0.00 -0.04 1.46 1.47 1x3bA13 LYS 76 HD2 0.04 0.01 -0.23 -0.04 1.69 1.47 1x3bA13 LYS 76 HD3 0.04 0.02 -0.14 -0.04 1.68 1.55 1x3bA13 LYS 76 HE2 0.02 -0.03 -0.10 -0.04 2.99 2.84 1x3bA13 LYS 76 HE3 0.02 -0.04 -0.16 -0.04 2.99 2.77 1x3bA13 TYR 77 H 0.25 0.52 -0.15 -0.55 8.29 8.36 1x3bA13 TYR 77 HA 0.02 -0.06 0.44 -0.75 4.56 4.21 1x3bA13 TYR 77 HB2 0.02 -0.03 0.11 -0.04 3.06 3.12 1x3bA13 TYR 77 HB3 0.07 0.25 0.06 -0.04 2.98 3.32 1x3bA13 TYR 77 HD2 -0.12 0.00 -0.19 -0.04 7.15 6.80 1x3bA13 TYR 77 HE2 -0.13 -0.06 -0.07 -0.04 6.85 6.55 1x3bA13 HIS 78 H 0.28 0.28 -0.65 -0.55 8.41 7.76 1x3bA13 HIS 78 HA 0.06 0.05 0.71 -0.75 4.63 4.70 1x3bA13 HIS 78 HB2 0.10 0.05 0.22 -0.04 3.26 3.60 1x3bA13 HIS 78 HB3 0.12 -0.20 0.12 -0.04 3.20 3.20 1x3bA13 HIS 78 HD2 0.13 0.21 0.19 -0.04 6.97 7.45 1x3bA13 HIS 78 HE1 0.03 0.35 -0.03 -0.04 7.75 8.06 1x3bA13 ILE 79 H 0.14 0.39 0.01 -0.55 8.25 8.24 1x3bA13 ILE 79 HA 0.12 0.17 0.83 -0.75 4.18 4.54 1x3bA13 ILE 79 HB 0.06 -0.00 0.10 -0.04 1.89 2.01 1x3bA13 ILE 79 HG12 0.01 -0.09 -0.11 -0.04 1.49 1.26 1x3bA13 ILE 79 HG13 0.10 -0.06 -0.26 -0.04 1.21 0.95 1x3bA13 ILE 79 HG23 0.06 0.02 -0.09 -0.04 0.93 0.89 1x3bA13 ILE 79 HD13 0.03 -0.04 -0.21 -0.04 0.88 0.62 1x3bA13 GLY 80 H 0.12 0.01 0.14 -0.55 8.43 8.15 1x3bA13 GLY 80 HA2 0.07 0.21 0.92 -0.51 4.01 4.69 1x3bA13 GLY 80 HA3 0.08 0.00 0.37 -0.51 4.01 3.95 1x3bA13 ASP 81 H 0.04 0.60 0.22 -0.55 8.40 8.71 1x3bA13 ASP 81 HA 0.04 0.26 0.97 -0.75 4.63 5.14 1x3bA13 ASP 81 HB2 0.06 -0.00 -0.09 -0.04 2.71 2.63 1x3bA13 ASP 81 HB3 0.02 0.05 0.10 -0.04 2.70 2.83 1x3bA13 GLU 82 H -0.01 0.09 -0.37 -0.55 8.60 7.75 1x3bA13 GLU 82 HA -0.10 0.05 0.23 -0.75 4.29 3.72 1x3bA13 GLU 82 HB2 -0.03 0.03 0.00 -0.04 2.09 2.05 1x3bA13 GLU 82 HB3 -0.04 0.24 0.29 -0.04 1.99 2.44 1x3bA13 GLU 82 HG2 -0.00 -0.22 -0.50 -0.04 2.34 1.57 1x3bA13 GLU 82 HG3 -0.00 -0.00 -0.24 -0.04 2.34 2.05 1x3bA13 ILE 83 H -0.04 0.21 0.06 -0.55 8.25 7.92 1x3bA13 ILE 83 HA -0.00 0.07 0.64 -0.75 4.18 4.13 1x3bA13 ILE 83 HB -0.03 0.06 0.07 -0.04 1.89 1.95 1x3bA13 ILE 83 HG12 -0.06 0.03 -0.02 -0.04 1.49 1.40 1x3bA13 ILE 83 HG13 -0.04 0.05 -0.08 -0.04 1.21 1.10 1x3bA13 ILE 83 HG23 -0.00 0.00 -0.21 -0.04 0.93 0.68 1x3bA13 ILE 83 HD13 -0.04 -0.03 -0.21 -0.04 0.88 0.56 1x3bA13 LEU 84 H 0.08 0.21 0.06 -0.55 8.37 8.17 1x3bA13 LEU 84 HA 0.02 0.18 0.78 -0.75 4.35 4.57 1x3bA13 LEU 84 HB2 0.02 0.06 -0.32 -0.04 1.64 1.36 1x3bA13 LEU 84 HB3 0.04 0.00 -0.03 -0.04 1.64 1.61 1x3bA13 LEU 84 HG -0.00 0.04 -0.11 -0.04 1.64 1.53 1x3bA13 LEU 84 HD13 -0.00 0.01 -0.20 -0.04 0.93 0.70 1x3bA13 LEU 84 HD23 -0.04 -0.01 -0.46 -0.04 0.89 0.34 1x3bA13 VAL 85 H 0.03 0.31 0.07 -0.55 8.24 8.10 1x3bA13 VAL 85 HA 0.06 0.17 0.78 -0.75 4.13 4.38 1x3bA13 VAL 85 HB 0.09 0.03 -0.06 -0.04 2.12 2.14 1x3bA13 VAL 85 HG13 0.15 0.06 -0.29 -0.04 0.97 0.84 1x3bA13 VAL 85 HG23 0.03 0.01 -0.14 -0.04 0.95 0.81 1x3bA13 SER 86 H 0.02 0.18 0.00 -0.55 8.46 8.12 1x3bA13 SER 86 HA -0.00 0.04 0.33 -0.75 4.49 4.10 1x3bA13 SER 86 HB2 -0.00 -0.02 0.03 -0.04 3.95 3.92 1x3bA13 SER 86 HB3 -0.01 0.02 0.04 -0.04 3.93 3.94 1x3bA13 GLY 87 H 0.01 0.79 0.07 -0.55 8.43 8.75 1x3bA13 GLY 87 HA2 0.01 0.19 0.78 -0.51 4.01 4.49 1x3bA13 GLY 87 HA3 0.01 0.02 0.24 -0.51 4.01 3.77 1x3bA13 GLY 88 H 0.00 -0.00 -0.24 -0.55 8.43 7.65 1x3bA13 GLY 88 HA2 0.00 0.00 0.24 -0.51 4.01 3.74 1x3bA13 GLY 88 HA3 0.00 0.23 0.86 -0.51 4.01 4.59 1x3bA13 ILE 89 H -0.00 -0.04 -0.03 -0.55 8.25 7.62 1x3bA13 ILE 89 HA -0.01 0.20 0.44 -0.75 4.18 4.06 1x3bA13 ILE 89 HB -0.01 -0.02 0.09 -0.04 1.89 1.91 1x3bA13 ILE 89 HG12 -0.00 -0.15 -0.05 -0.04 1.49 1.24 1x3bA13 ILE 89 HG13 -0.01 0.03 -0.15 -0.04 1.21 1.03 1x3bA13 ILE 89 HG23 -0.01 0.04 -0.14 -0.04 0.93 0.78 1x3bA13 ILE 89 HD13 -0.01 0.05 -0.22 -0.04 0.88 0.66 1x3bA13 GLY 90 H -0.01 0.03 -0.00 -0.55 8.43 7.91 1x3bA13 GLY 90 HA2 -0.00 0.08 0.36 -0.51 4.01 3.93 1x3bA13 GLY 90 HA3 -0.01 0.15 0.43 -0.51 4.01 4.08 1x3bA13 ALA 91 H -0.01 0.09 0.08 -0.55 8.40 8.01 1x3bA13 ALA 91 HA -0.01 0.14 0.58 -0.75 4.34 4.30 1x3bA13 ALA 91 HB3 -0.01 0.04 -0.05 -0.04 1.41 1.36 1x3bA13 LEU 92 H -0.01 0.30 0.23 -0.55 8.37 8.34 1x3bA13 LEU 92 HA -0.02 0.14 0.79 -0.75 4.35 4.51 1x3bA13 LEU 92 HB2 -0.02 0.08 -0.16 -0.04 1.64 1.50 1x3bA13 LEU 92 HB3 -0.01 -0.00 -0.05 -0.04 1.64 1.54 1x3bA13 LEU 92 HG -0.02 0.02 -0.11 -0.04 1.64 1.49 1x3bA13 LEU 92 HD13 -0.02 -0.02 -0.41 -0.04 0.93 0.44 1x3bA13 LEU 92 HD23 -0.03 0.00 -0.16 -0.04 0.89 0.67 1x3bA13 VAL 93 H -0.02 0.66 0.30 -0.55 8.24 8.63 1x3bA13 VAL 93 HA -0.01 0.13 0.90 -0.75 4.13 4.39 1x3bA13 VAL 93 HB -0.02 0.06 0.08 -0.04 2.12 2.20 1x3bA13 VAL 93 HG13 -0.01 0.01 -0.20 -0.04 0.97 0.73 1x3bA13 VAL 93 HG23 -0.01 -0.05 -0.29 -0.04 0.95 0.56 1x3bA13 ARG 94 H -0.01 0.17 0.10 -0.55 8.46 8.16 1x3bA13 ARG 94 HA -0.02 0.18 0.76 -0.75 4.34 4.51 1x3bA13 ARG 94 HB2 -0.01 -0.01 0.13 -0.04 1.90 1.97 1x3bA13 ARG 94 HB3 -0.01 0.04 -0.09 -0.04 1.80 1.70 1x3bA13 ARG 94 HG2 -0.02 -0.04 -0.14 -0.04 1.67 1.44 1x3bA13 ARG 94 HG3 -0.01 -0.01 -0.05 -0.04 1.67 1.56 1x3bA13 ARG 94 HD2 -0.01 0.06 -0.09 -0.04 3.22 3.14 1x3bA13 ARG 94 HD3 -0.01 -0.01 -0.06 -0.04 3.22 3.09 1x3bA13 LEU 95 H -0.03 0.82 0.29 -0.55 8.37 8.91 1x3bA13 LEU 95 HA -0.00 0.13 0.89 -0.75 4.35 4.61 1x3bA13 LEU 95 HB2 0.01 -0.01 -0.12 -0.04 1.64 1.47 1x3bA13 LEU 95 HB3 0.00 0.00 0.04 -0.04 1.64 1.64 1x3bA13 LEU 95 HG 0.02 -0.01 -0.15 -0.04 1.64 1.46 1x3bA13 LEU 95 HD13 0.08 -0.01 -0.07 -0.04 0.93 0.89 1x3bA13 LEU 95 HD23 0.02 -0.09 -0.19 -0.04 0.89 0.58 1x3bA13 LYS 96 H 0.00 0.16 0.10 -0.55 8.42 8.14 1x3bA13 LYS 96 HA 0.00 0.05 0.58 -0.75 4.32 4.19 1x3bA13 LYS 96 HB2 0.00 -0.02 0.11 -0.04 1.87 1.92 1x3bA13 LYS 96 HB3 0.01 0.04 0.03 -0.04 1.79 1.83 1x3bA13 LYS 96 HG2 0.01 0.14 -0.02 -0.04 1.46 1.55 1x3bA13 LYS 96 HG3 0.01 -0.05 -0.02 -0.04 1.46 1.35 1x3bA13 LYS 96 HD2 0.01 -0.04 -0.01 -0.04 1.69 1.60 1x3bA13 LYS 96 HD3 0.01 -0.01 0.00 -0.04 1.68 1.64 1x3bA13 LYS 96 HE2 0.01 0.03 -0.01 -0.04 2.99 2.98 1x3bA13 LYS 96 HE3 0.01 0.06 -0.00 -0.04 2.99 3.01 1x3bA13 SER 97 H 0.01 0.25 0.09 -0.55 8.46 8.26 1x3bA13 SER 97 HA 0.03 0.12 0.94 -0.75 4.49 4.82 1x3bA13 SER 97 HB2 -0.01 0.39 0.27 -0.04 3.95 4.57 1x3bA13 SER 97 HB3 -0.07 -0.01 0.18 -0.04 3.93 3.99 1x3bA13 LEU 98 H 0.06 0.50 0.18 -0.55 8.37 8.57 1x3bA13 LEU 98 HA 0.06 0.17 0.63 -0.75 4.35 4.45 1x3bA13 LEU 98 HB2 0.06 -0.01 0.05 -0.04 1.64 1.70 1x3bA13 LEU 98 HB3 0.06 -0.00 0.03 -0.04 1.64 1.68 1x3bA13 LEU 98 HG 0.09 0.12 -0.14 -0.04 1.64 1.67 1x3bA13 LEU 98 HD13 0.04 -0.00 -0.06 -0.04 0.93 0.87 1x3bA13 LEU 98 HD23 0.14 -0.00 -0.22 -0.04 0.89 0.77 1x3bA13 GLN 99 H 0.08 0.19 -0.12 -0.55 8.47 8.07 1x3bA13 GLN 99 HA 0.06 0.10 0.36 -0.75 4.36 4.12 1x3bA13 GLN 99 HB2 0.14 -0.04 -0.06 -0.04 2.15 2.15 1x3bA13 GLN 99 HB3 0.16 -0.07 -0.05 -0.04 2.02 2.02 1x3bA13 GLN 99 HG2 0.06 -0.01 0.15 -0.04 2.40 2.56 1x3bA13 GLN 99 HG3 0.09 0.28 0.14 -0.04 2.39 2.86 1x3bA13 GLN 99 HE21 0.01 0.02 -0.04 -0.04 6.97 6.92 1x3bA13 GLN 99 HE22 -0.02 0.00 -0.03 -0.04 7.69 7.59 1x3bA13 GLY 100 H 0.06 0.09 -0.96 -0.55 8.43 7.07 1x3bA13 GLY 100 HA2 0.04 0.07 0.18 -0.51 4.01 3.78 1x3bA13 GLY 100 HA3 0.04 0.18 0.73 -0.51 4.01 4.45 1x3bA13 ASP 101 H 0.10 0.08 -0.39 -0.55 8.40 7.64 1x3bA13 ASP 101 HA 0.06 0.10 0.47 -0.75 4.63 4.50 1x3bA13 ASP 101 HB2 0.31 -0.01 -0.06 -0.04 2.71 2.90 1x3bA13 ASP 101 HB3 0.16 0.04 0.01 -0.04 2.70 2.87 1x3bA13 LYS 102 H 0.03 0.13 0.16 -0.55 8.42 8.19 1x3bA13 LYS 102 HA -0.02 0.10 0.91 -0.75 4.32 4.56 1x3bA13 LYS 102 HB2 -0.00 -0.06 0.04 -0.04 1.87 1.81 1x3bA13 LYS 102 HB3 -0.01 0.02 -0.23 -0.04 1.79 1.53 1x3bA13 LYS 102 HG2 0.00 -0.01 -0.07 -0.04 1.46 1.35 1x3bA13 LYS 102 HG3 0.01 0.05 -0.12 -0.04 1.46 1.35 1x3bA13 LYS 102 HD2 0.02 0.03 0.15 -0.04 1.69 1.85 1x3bA13 LYS 102 HD3 0.01 -0.04 0.08 -0.04 1.68 1.69 1x3bA13 LYS 102 HE2 0.01 -0.04 0.00 -0.04 2.99 2.92 1x3bA13 LYS 102 HE3 0.01 0.01 -0.00 -0.04 2.99 2.96 1x3bA13 LEU 103 H -0.09 0.47 0.30 -0.55 8.37 8.51 1x3bA13 LEU 103 HA -0.19 0.04 0.60 -0.75 4.35 4.05 1x3bA13 LEU 103 HB2 -0.14 -0.04 0.04 -0.04 1.64 1.46 1x3bA13 LEU 103 HB3 -0.34 -0.03 0.02 -0.04 1.64 1.26 1x3bA13 LEU 103 HG -0.36 -0.06 0.00 -0.04 1.64 1.17 1x3bA13 LEU 103 HD13 -0.14 -0.01 -0.16 -0.04 0.93 0.59 1x3bA13 LEU 103 HD23 -1.42 -0.04 0.04 -0.04 0.89 -0.58 1x3bA13 GLU 104 H -0.11 0.11 0.24 -0.55 8.60 8.30 1x3bA13 GLU 104 HA -0.05 0.22 0.90 -0.75 4.29 4.61 1x3bA13 GLU 104 HB2 -0.05 0.01 0.18 -0.04 2.09 2.19 1x3bA13 GLU 104 HB3 -0.05 -0.08 -0.03 -0.04 1.99 1.80 1x3bA13 GLU 104 HG2 -0.03 -0.03 -0.05 -0.04 2.34 2.18 1x3bA13 GLU 104 HG3 -0.03 0.07 -0.10 -0.04 2.34 2.25 1x3bA13 VAL 105 H -0.04 0.51 0.30 -0.55 8.24 8.45 1x3bA13 VAL 105 HA -0.07 0.35 1.04 -0.75 4.13 4.70 1x3bA13 VAL 105 HB -0.03 -0.04 0.08 -0.04 2.12 2.09 1x3bA13 VAL 105 HG13 -0.04 0.03 0.00 -0.04 0.97 0.92 1x3bA13 VAL 105 HG23 -0.03 0.06 -0.33 -0.04 0.95 0.61 1x3bA13 SER 106 H -0.04 0.30 0.27 -0.55 8.46 8.44 1x3bA13 SER 106 HA -0.02 0.09 0.89 -0.75 4.49 4.69 1x3bA13 SER 106 HB2 -0.02 0.10 0.11 -0.04 3.95 4.10 1x3bA13 SER 106 HB3 -0.02 0.02 0.28 -0.04 3.93 4.17 1x3bA13 LEU 107 H -0.01 0.27 0.06 -0.55 8.37 8.14 1x3bA13 LEU 107 HA -0.01 0.40 1.02 -0.75 4.35 5.01 1x3bA13 LEU 107 HB2 -0.01 -0.05 -0.17 -0.04 1.64 1.37 1x3bA13 LEU 107 HB3 -0.01 -0.07 0.06 -0.04 1.64 1.58 1x3bA13 LEU 107 HG -0.00 -0.07 -0.24 -0.04 1.64 1.28 1x3bA13 LEU 107 HD13 -0.00 0.03 -0.35 -0.04 0.93 0.56 1x3bA13 LEU 107 HD23 -0.00 -0.01 -0.08 -0.04 0.89 0.75 1x3bA13 LYS 108 H -0.01 0.74 0.24 -0.55 8.42 8.84 1x3bA13 LYS 108 HA -0.00 0.15 0.92 -0.75 4.32 4.63 1x3bA13 LYS 108 HB2 -0.01 -0.01 -0.14 -0.04 1.87 1.66 1x3bA13 LYS 108 HB3 -0.01 0.04 -0.05 -0.04 1.79 1.73 1x3bA13 LYS 108 HG2 -0.00 -0.04 0.09 -0.04 1.46 1.46 1x3bA13 LYS 108 HG3 -0.01 0.10 0.07 -0.04 1.46 1.58 1x3bA13 LYS 108 HD2 -0.01 0.00 -0.05 -0.04 1.69 1.59 1x3bA13 LYS 108 HD3 -0.01 0.01 -0.05 -0.04 1.68 1.59 1x3bA13 LYS 108 HE2 -0.00 -0.00 -0.00 -0.04 2.99 2.94 1x3bA13 LYS 108 HE3 -0.01 0.01 0.02 -0.04 2.99 2.98 1x3bA13 ASN 109 H -0.00 0.21 0.15 -0.55 8.53 8.35 1x3bA13 ASN 109 HA 0.00 0.06 0.34 -0.75 4.76 4.40 1x3bA13 ASN 109 HB2 0.00 0.21 -0.11 -0.04 2.88 2.94 1x3bA13 ASN 109 HB3 0.00 0.04 0.21 -0.04 2.79 3.00 1x3bA13 ASN 109 HD21 0.00 0.03 0.03 -0.04 7.03 7.05 1x3bA13 ASN 109 HD22 0.00 0.00 0.00 -0.04 7.74 7.71 1x3bA13 ASN 110 H 0.00 -0.03 -0.64 -0.55 8.53 7.32 1x3bA13 ASN 110 HA 0.00 -0.04 0.14 -0.75 4.76 4.11 1x3bA13 ASN 110 HB2 0.01 -0.05 -0.45 -0.04 2.88 2.34 1x3bA13 ASN 110 HB3 0.01 0.12 0.25 -0.04 2.79 3.13 1x3bA13 ASN 110 HD21 0.00 -0.04 -0.08 -0.04 7.03 6.88 1x3bA13 ASN 110 HD22 0.01 0.00 -0.02 -0.04 7.74 7.69 1x3bA13 VAL 111 H 0.00 0.60 -0.31 -0.55 8.24 7.98 1x3bA13 VAL 111 HA 0.01 0.18 0.94 -0.75 4.13 4.51 1x3bA13 VAL 111 HB 0.00 0.15 0.09 -0.04 2.12 2.32 1x3bA13 VAL 111 HG13 0.01 -0.02 -0.15 -0.04 0.97 0.77 1x3bA13 VAL 111 HG23 0.01 0.02 -0.10 -0.04 0.95 0.84 1x3bA13 VAL 112 H 0.01 0.20 0.18 -0.55 8.24 8.09 1x3bA13 VAL 112 HA -0.02 0.27 0.97 -0.75 4.13 4.61 1x3bA13 VAL 112 HB 0.01 -0.00 0.10 -0.04 2.12 2.19 1x3bA13 VAL 112 HG13 -0.08 0.00 -0.08 -0.04 0.97 0.77 1x3bA13 VAL 112 HG23 -0.01 -0.02 -0.09 -0.04 0.95 0.80 1x3bA13 SER 113 H -0.04 0.35 0.36 -0.55 8.46 8.59 1x3bA13 SER 113 HA -0.03 0.32 1.03 -0.75 4.49 5.05 1x3bA13 SER 113 HB2 -0.05 -0.17 -0.08 -0.04 3.95 3.61 1x3bA13 SER 113 HB3 -0.04 0.11 -0.18 -0.04 3.93 3.78 1x3bA13 VAL 114 H -0.13 0.55 0.17 -0.55 8.24 8.29 1x3bA13 VAL 114 HA -0.21 0.42 1.08 -0.75 4.13 4.67 1x3bA13 VAL 114 HB -0.47 0.00 -0.14 -0.04 2.12 1.47 1x3bA13 VAL 114 HG13 -0.45 0.01 0.00 -0.04 0.97 0.49 1x3bA13 VAL 114 HG23 -0.95 0.01 -0.10 -0.04 0.95 -0.13 1x3bA13 ASN 115 H -0.13 0.54 0.28 -0.55 8.53 8.67 1x3bA13 ASN 115 HA -0.06 -0.02 0.41 -0.75 4.76 4.33 1x3bA13 ASN 115 HB2 -0.08 0.17 0.43 -0.04 2.88 3.36 1x3bA13 ASN 115 HB3 0.02 0.01 0.25 -0.04 2.79 3.02 1x3bA13 ASN 115 HD21 -0.11 -0.03 0.00 -0.04 7.03 6.85 1x3bA13 ASN 115 HD22 -0.49 0.07 -0.08 -0.04 7.74 7.20 1x3bA13 LYS 116 H -0.07 0.03 -0.11 -0.55 8.42 7.72 1x3bA13 LYS 116 HA -0.04 -0.02 0.19 -0.75 4.32 3.70 1x3bA13 LYS 116 HB2 -0.03 0.16 -0.41 -0.04 1.87 1.56 1x3bA13 LYS 116 HB3 -0.02 0.03 0.21 -0.04 1.79 1.97 1x3bA13 LYS 116 HG2 -0.02 -0.02 -0.00 -0.04 1.46 1.37 1x3bA13 LYS 116 HG3 -0.02 -0.05 -0.10 -0.04 1.46 1.25 1x3bA13 LYS 116 HD2 -0.01 0.01 -0.03 -0.04 1.69 1.62 1x3bA13 LYS 116 HD3 -0.02 0.03 0.02 -0.04 1.68 1.67 1x3bA13 LYS 116 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.93 1x3bA13 LYS 116 HE3 -0.01 -0.02 -0.03 -0.04 2.99 2.88 1x3bA13 GLU 117 H -0.08 -0.08 -0.58 -0.55 8.60 7.32 1x3bA13 GLU 117 HA -0.03 0.29 0.92 -0.75 4.29 4.71 1x3bA13 GLU 117 HB2 -0.10 0.24 0.00 -0.04 2.09 2.19 1x3bA13 GLU 117 HB3 -0.04 0.01 -0.10 -0.04 1.99 1.82 1x3bA13 GLU 117 HG2 -0.03 0.09 -0.31 -0.04 2.34 2.05 1x3bA13 GLU 117 HG3 -0.05 0.07 -0.14 -0.04 2.34 2.17 1x3bA13 PRO 118 HA -0.00 0.10 0.60 -0.51 4.44 4.63 1x3bA13 PRO 118 HB2 0.02 0.10 -0.02 -0.04 2.28 2.34 1x3bA13 PRO 118 HB3 0.01 0.01 0.06 -0.04 2.02 2.06 1x3bA13 PRO 118 HG2 0.01 0.03 0.07 -0.04 2.03 2.10 1x3bA13 PRO 118 HG3 0.00 0.04 0.06 -0.04 2.03 2.09 1x3bA13 PRO 118 HD2 -0.00 0.08 0.15 -0.04 3.68 3.87 1x3bA13 PRO 118 HD3 -0.01 0.22 0.19 -0.04 3.65 4.01 1x3bA13 VAL 119 H 0.02 0.42 0.33 -0.55 8.24 8.47 1x3bA13 VAL 119 HA 0.08 -0.00 0.68 -0.75 4.13 4.13 1x3bA13 VAL 119 HB 0.06 0.05 0.06 -0.04 2.12 2.26 1x3bA13 VAL 119 HG13 0.15 -0.01 -0.27 -0.04 0.97 0.81 1x3bA13 VAL 119 HG23 0.08 -0.04 -0.34 -0.04 0.95 0.61 1x3bA13 ALA 120 H 0.10 0.97 0.36 -0.55 8.40 9.29 1x3bA13 ALA 120 HA 0.07 0.11 0.60 -0.75 4.34 4.37 1x3bA13 ALA 120 HB3 0.11 -0.03 -0.23 -0.04 1.41 1.22 1x3bA13 GLU 121 H 0.09 0.16 0.06 -0.55 8.60 8.36 1x3bA13 GLU 121 HA 0.07 0.26 0.88 -0.75 4.29 4.74 1x3bA13 GLU 121 HB2 0.09 -0.10 0.13 -0.04 2.09 2.18 1x3bA13 GLU 121 HB3 0.06 0.07 0.10 -0.04 1.99 2.18 1x3bA13 GLU 121 HG2 0.06 0.30 -0.14 -0.04 2.34 2.52 1x3bA13 GLU 121 HG3 0.08 -0.08 -0.16 -0.04 2.34 2.13 1x3bA13 PRO 122 HA 0.22 0.04 0.64 -0.51 4.44 4.83 1x3bA13 PRO 122 HB2 0.22 -0.04 0.08 -0.04 2.28 2.50 1x3bA13 PRO 122 HB3 0.21 0.02 0.07 -0.04 2.02 2.29 1x3bA13 PRO 122 HG2 0.07 0.05 0.01 -0.04 2.03 2.12 1x3bA13 PRO 122 HG3 0.07 0.02 -0.00 -0.04 2.03 2.07 1x3bA13 PRO 122 HD2 0.07 0.17 0.09 -0.04 3.68 3.97 1x3bA13 PRO 122 HD3 0.08 0.18 -0.39 -0.04 3.65 3.48 1x3bA13 ASP 123 H 0.31 0.08 0.21 -0.55 8.40 8.46 1x3bA13 ASP 123 HA 0.06 -0.06 0.35 -0.75 4.63 4.22 1x3bA13 ASP 123 HB2 0.07 -0.06 -0.34 -0.04 2.71 2.33 1x3bA13 ASP 123 HB3 0.03 0.18 0.45 -0.04 2.70 3.32 1x3bA13 ILE 124 H -0.30 0.24 0.21 -0.55 8.25 7.85 1x3bA13 ILE 124 HA -0.06 0.23 0.97 -0.75 4.18 4.57 1x3bA13 ILE 124 HB -0.21 -0.16 0.26 -0.04 1.89 1.74 1x3bA13 ILE 124 HG12 -0.03 0.07 -0.14 -0.04 1.49 1.36 1x3bA13 ILE 124 HG13 -0.09 -0.15 -0.30 -0.04 1.21 0.62 1x3bA13 ILE 124 HG23 -0.05 0.01 -0.06 -0.04 0.93 0.79 1x3bA13 ILE 124 HD13 -0.09 -0.04 -0.20 -0.04 0.88 0.51 1x3bA13 MET 125 H -0.05 0.23 0.04 -0.55 8.47 8.15 1x3bA13 MET 125 HA -0.06 0.04 0.63 -0.75 4.52 4.37 1x3bA13 MET 125 HB2 -0.02 -0.00 0.10 -0.04 2.15 2.18 1x3bA13 MET 125 HB3 -0.02 0.11 0.03 -0.04 2.03 2.10 1x3bA13 MET 125 HG2 -0.03 -0.12 -0.10 -0.04 2.63 2.33 1x3bA13 MET 125 HG3 -0.02 0.04 0.00 -0.04 2.56 2.54 1x3bA13 MET 125 HE3 -0.03 -0.00 -0.07 -0.04 2.10 1.96 1x3bA13 ALA 126 H -0.04 0.62 0.38 -0.55 8.40 8.81 1x3bA13 ALA 126 HA -0.02 0.35 0.71 -0.75 4.34 4.62 1x3bA13 ALA 126 HB3 -0.03 -0.04 -0.12 -0.04 1.41 1.19 1x3bA13 THR 127 H -0.00 0.05 -0.09 -0.55 8.28 7.68 1x3bA13 THR 127 HA -0.00 0.26 0.55 -0.75 4.39 4.43 1x3bA13 THR 127 HB 0.00 0.10 0.07 -0.04 4.32 4.44 1x3bA13 THR 127 HG23 -0.00 -0.02 -0.39 -0.04 1.22 0.77 1x3bA13 ASN 128 H -0.00 -0.13 -0.31 -0.55 8.53 7.54 1x3bA13 ASN 128 HA -0.01 0.15 0.34 -0.75 4.76 4.49 1x3bA13 ASN 128 HB2 0.02 -0.08 0.27 -0.04 2.88 3.06 1x3bA13 ASN 128 HB3 0.01 0.17 0.20 -0.04 2.79 3.13 1x3bA13 ASN 128 HD21 0.07 0.07 -0.14 -0.04 7.03 7.00 1x3bA13 ASN 128 HD22 0.04 -0.01 -0.10 -0.04 7.74 7.63 1x3bA13 GLY 129 H -0.02 0.26 0.10 -0.55 8.43 8.23 1x3bA13 GLY 129 HA2 -0.03 0.04 0.39 -0.51 4.01 3.90 1x3bA13 GLY 129 HA3 0.01 0.16 0.58 -0.51 4.01 4.25 1x3bA13 VAL 130 H -0.06 0.36 0.27 -0.55 8.24 8.25 1x3bA13 VAL 130 HA -0.13 0.36 1.02 -0.75 4.13 4.63 1x3bA13 VAL 130 HB -0.07 -0.07 -0.20 -0.04 2.12 1.74 1x3bA13 VAL 130 HG13 -0.14 -0.03 -0.11 -0.04 0.97 0.65 1x3bA13 VAL 130 HG23 -0.21 0.01 -0.15 -0.04 0.95 0.55 1x3bA13 VAL 131 H -0.41 0.32 0.39 -0.55 8.24 7.98 1x3bA13 VAL 131 HA -0.40 0.26 0.86 -0.75 4.13 4.10 1x3bA13 VAL 131 HB -0.18 0.04 0.00 -0.04 2.12 1.94 1x3bA13 VAL 131 HG13 -0.21 -0.01 -0.15 -0.04 0.97 0.56 1x3bA13 VAL 131 HG23 -0.13 0.01 -0.18 -0.04 0.95 0.61 1x3bA13 HIS 132 H -0.38 0.52 0.22 -0.55 8.41 8.23 1x3bA13 HIS 132 HA -0.08 0.13 0.89 -0.75 4.63 4.82 1x3bA13 HIS 132 HB2 -0.41 0.08 0.08 -0.04 3.26 2.97 1x3bA13 HIS 132 HB3 0.09 0.00 -0.01 -0.04 3.20 3.24 1x3bA13 HIS 132 HD2 -0.63 0.08 -0.15 -0.04 6.97 6.23 1x3bA13 HIS 132 HE1 -0.03 -0.09 0.13 -0.04 7.75 7.71 1x3bA13 VAL 133 H -0.01 0.35 -0.01 -0.55 8.24 8.02 1x3bA13 VAL 133 HA -0.11 0.22 0.56 -0.75 4.13 4.05 1x3bA13 VAL 133 HB 0.08 -0.25 0.20 -0.04 2.12 2.11 1x3bA13 VAL 133 HG13 0.16 0.06 -0.03 -0.04 0.97 1.12 1x3bA13 VAL 133 HG23 -0.13 0.00 0.07 -0.04 0.95 0.85 1x3bA13 ILE 134 H 0.08 0.34 -0.05 -0.55 8.25 8.07 1x3bA13 ILE 134 HA 0.12 0.07 0.89 -0.75 4.18 4.50 1x3bA13 ILE 134 HB 0.08 0.03 0.08 -0.04 1.89 2.03 1x3bA13 ILE 134 HG12 0.27 0.01 -0.29 -0.04 1.49 1.43 1x3bA13 ILE 134 HG13 0.13 -0.16 -0.55 -0.04 1.21 0.60 1x3bA13 ILE 134 HG23 0.09 0.02 -0.10 -0.04 0.93 0.90 1x3bA13 ILE 134 HD13 0.22 0.06 -0.03 -0.04 0.88 1.08 1x3bA13 THR 135 H 0.06 0.46 0.11 -0.55 8.28 8.36 1x3bA13 THR 135 HA 0.10 0.04 0.87 -0.75 4.39 4.64 1x3bA13 THR 135 HB 0.06 -0.04 0.14 -0.04 4.32 4.43 1x3bA13 THR 135 HG23 0.07 -0.01 -0.31 -0.04 1.22 0.93 1x3bA13 ASN 136 H 0.07 0.17 -0.18 -0.55 8.53 8.04 1x3bA13 ASN 136 HA 0.02 -0.02 0.35 -0.75 4.76 4.36 1x3bA13 ASN 136 HB2 0.02 -0.03 -0.45 -0.04 2.88 2.37 1x3bA13 ASN 136 HB3 0.00 0.10 -0.20 -0.04 2.79 2.65 1x3bA13 ASN 136 HD21 0.02 -0.08 0.10 -0.04 7.03 7.03 1x3bA13 ASN 136 HD22 0.03 0.88 0.53 -0.04 7.74 9.13 1x3bA13 VAL 137 H -0.05 0.22 0.07 -0.55 8.24 7.94 1x3bA13 VAL 137 HA -0.01 0.02 0.57 -0.75 4.13 3.95 1x3bA13 VAL 137 HB -0.13 0.03 0.12 -0.04 2.12 2.10 1x3bA13 VAL 137 HG13 -0.16 0.08 -0.09 -0.04 0.97 0.76 1x3bA13 VAL 137 HG23 -0.57 -0.04 -0.16 -0.04 0.95 0.13 1x3bA13 LEU 138 H 0.39 0.09 0.19 -0.55 8.37 8.49 1x3bA13 LEU 138 HA 0.00 0.10 0.46 -0.75 4.35 4.15 1x3bA13 LEU 138 HB2 -0.73 0.00 0.01 -0.04 1.64 0.89 1x3bA13 LEU 138 HB3 -0.03 0.03 0.07 -0.04 1.64 1.66 1x3bA13 LEU 138 HG -0.04 -0.00 0.07 -0.04 1.64 1.63 1x3bA13 LEU 138 HD13 -0.62 -0.01 0.01 -0.04 0.93 0.28 1x3bA13 LEU 138 HD23 -0.15 0.04 0.01 -0.04 0.89 0.75 1x3bA13 GLN 139 H -0.00 0.22 0.17 -0.55 8.47 8.32 1x3bA13 GLN 139 HA -0.11 0.21 0.83 -0.75 4.36 4.54 1x3bA13 GLN 139 HB2 -0.08 -0.04 -0.02 -0.04 2.15 1.97 1x3bA13 GLN 139 HB3 -0.12 0.06 -0.04 -0.04 2.02 1.87 1x3bA13 GLN 139 HG2 -0.05 0.00 -0.01 -0.04 2.40 2.31 1x3bA13 GLN 139 HG3 -0.03 0.11 -0.54 -0.04 2.39 1.89 1x3bA13 GLN 139 HE21 -0.03 0.06 -0.08 -0.04 6.97 6.88 1x3bA13 GLN 139 HE22 -0.03 -0.05 -0.03 -0.04 7.69 7.54 1x3bA13 PRO 140 HA -1.47 0.04 0.55 -0.51 4.44 3.05 1x3bA13 PRO 140 HB2 -0.23 0.07 -0.08 -0.04 2.28 1.99 1x3bA13 PRO 140 HB3 -0.42 0.03 0.04 -0.04 2.02 1.62 1x3bA13 PRO 140 HG2 -0.15 0.02 0.05 -0.04 2.03 1.91 1x3bA13 PRO 140 HG3 -0.15 0.05 0.02 -0.04 2.03 1.90 1x3bA13 PRO 140 HD2 -0.17 0.08 0.17 -0.04 3.68 3.72 1x3bA13 PRO 140 HD3 -0.19 0.17 0.18 -0.04 3.65 3.77 1x3bA13 SER 141 H -0.25 0.11 0.17 -0.55 8.46 7.93 1x3bA13 SER 141 HA -0.09 0.01 0.36 -0.75 4.49 4.02 1x3bA13 SER 141 HB2 0.02 -0.05 0.18 -0.04 3.95 4.06 1x3bA13 SER 141 HB3 -0.01 0.03 -0.00 -0.04 3.93 3.91 1x3bA13 GLY 142 H -0.06 0.06 0.21 -0.55 8.43 8.09 1x3bA13 GLY 142 HA2 -0.05 0.14 0.49 -0.51 4.01 4.08 1x3bA13 GLY 142 HA3 -0.04 0.01 0.24 -0.51 4.01 3.71 1x3bA13 PRO 143 HA -0.01 0.04 0.51 -0.51 4.44 4.47 1x3bA13 PRO 143 HB2 -0.01 0.03 0.12 -0.04 2.28 2.38 1x3bA13 PRO 143 HB3 -0.01 0.02 0.08 -0.04 2.02 2.07 1x3bA13 PRO 143 HG2 -0.01 0.03 0.11 -0.04 2.03 2.12 1x3bA13 PRO 143 HG3 -0.01 0.03 0.08 -0.04 2.03 2.09 1x3bA13 PRO 143 HD2 -0.02 0.08 0.10 -0.04 3.68 3.79 1x3bA13 PRO 143 HD3 -0.03 0.16 0.18 -0.04 3.65 3.93 1x3bA13 SER 144 H -0.01 0.22 0.18 -0.55 8.46 8.31 1x3bA13 SER 144 HA -0.01 -0.02 0.35 -0.75 4.49 4.05 1x3bA13 SER 144 HB2 -0.01 -0.04 -0.30 -0.04 3.95 3.56 1x3bA13 SER 144 HB3 -0.01 0.03 0.15 -0.04 3.93 4.05 1x3bA13 SER 145 H -0.02 0.19 -0.06 -0.55 8.46 8.03 1x3bA13 SER 145 HA -0.01 0.13 0.73 -0.75 4.49 4.59 1x3bA13 SER 145 HB2 -0.02 -0.04 -0.38 -0.04 3.95 3.46 1x3bA13 SER 145 HB3 -0.02 -0.01 -0.03 -0.04 3.93 3.83 1x3bA13 GLY 146 H -0.01 0.15 -0.02 -0.55 8.43 8.00 1x3bA13 GLY 146 HA2 -0.01 0.09 0.15 -0.51 4.01 3.72 1x3bA13 GLY 146 HA3 -0.01 0.17 0.39 -0.51 4.01 4.05