============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 8 1.000 -4.339 8.111 1.840 -99.200 -91.000 PHE 10 1.000 -2.040 5.389 -3.519 -99.200 -91.000 PHE 46 1.000 9.372 14.188 -0.979 -99.200 -91.000 TYR 48 0.840 4.626 9.892 -0.759 -99.200 -91.000 PHE 52 1.000 8.421 -6.856 3.298 -99.200 -91.000 HIS 61 0.900 -7.225 7.736 6.212 -99.200 -91.000 PHE 63 1.000 -8.455 3.261 -0.099 -99.200 -91.000 TYR 65 0.840 -3.571 -0.788 -1.828 -99.200 -91.000 PHE 75 1.000 2.369 14.191 11.090 -99.200 -91.000 TYR 79 0.840 4.437 15.179 2.219 -99.200 -91.000 TYR 87 0.840 7.418 -0.754 -5.794 -99.200 -91.000 PHE 91 1.000 20.366 -4.988 -12.981 -99.200 -91.000 PHE 96 1.000 11.704 4.376 -3.922 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nwbA3 MET 1 H -0.00 0.00 0.05 -0.55 8.47 7.97 1nwbA3 MET 1 HA -0.00 -0.09 0.19 -0.75 4.52 3.87 1nwbA3 MET 1 HB2 0.00 -0.01 0.04 -0.04 2.15 2.14 1nwbA3 MET 1 HB3 -0.00 -0.02 -0.08 -0.04 2.03 1.88 1nwbA3 MET 1 HG2 -0.00 0.00 -0.05 -0.04 2.63 2.54 1nwbA3 MET 1 HG3 -0.00 0.01 -0.07 -0.04 2.56 2.46 1nwbA3 MET 1 HE3 -0.00 0.00 -0.00 -0.04 2.10 2.06 1nwbA3 GLN 2 H -0.00 0.10 0.04 -0.55 8.47 8.06 1nwbA3 GLN 2 HA -0.00 0.06 0.42 -0.75 4.36 4.08 1nwbA3 GLN 2 HB2 -0.00 -0.04 0.16 -0.04 2.15 2.23 1nwbA3 GLN 2 HB3 -0.01 0.02 0.11 -0.04 2.02 2.11 1nwbA3 GLN 2 HG2 -0.01 0.02 0.04 -0.04 2.40 2.41 1nwbA3 GLN 2 HG3 -0.01 -0.02 0.03 -0.04 2.39 2.36 1nwbA3 GLN 2 HE21 -0.01 -0.01 0.00 -0.04 6.97 6.91 1nwbA3 GLN 2 HE22 -0.01 -0.00 -0.01 -0.04 7.69 7.63 1nwbA3 GLU 3 H -0.00 0.24 0.37 -0.55 8.60 8.66 1nwbA3 GLU 3 HA -0.01 0.05 0.45 -0.75 4.29 4.03 1nwbA3 GLU 3 HB2 -0.00 0.10 0.17 -0.04 2.09 2.32 1nwbA3 GLU 3 HB3 -0.00 -0.05 -0.05 -0.04 1.99 1.84 1nwbA3 GLU 3 HG2 0.00 -0.00 -0.05 -0.04 2.34 2.24 1nwbA3 GLU 3 HG3 0.00 0.00 -0.01 -0.04 2.34 2.29 1nwbA3 GLN 4 H -0.01 0.16 0.11 -0.55 8.47 8.18 1nwbA3 GLN 4 HA -0.03 0.17 0.88 -0.75 4.36 4.62 1nwbA3 GLN 4 HB2 -0.02 -0.03 0.13 -0.04 2.15 2.19 1nwbA3 GLN 4 HB3 -0.04 0.03 -0.05 -0.04 2.02 1.92 1nwbA3 GLN 4 HG2 -0.02 0.02 -0.06 -0.04 2.40 2.30 1nwbA3 GLN 4 HG3 -0.02 0.10 -0.18 -0.04 2.39 2.25 1nwbA3 GLN 4 HE21 -0.02 0.01 -0.03 -0.04 6.97 6.90 1nwbA3 GLN 4 HE22 -0.01 -0.02 -0.07 -0.04 7.69 7.55 1nwbA3 ALA 5 H -0.04 0.20 0.07 -0.55 8.40 8.08 1nwbA3 ALA 5 HA -0.02 -0.01 0.35 -0.75 4.34 3.91 1nwbA3 ALA 5 HB3 -0.03 0.01 0.09 -0.04 1.41 1.44 1nwbA3 GLN 6 H -0.00 0.13 0.12 -0.55 8.47 8.18 1nwbA3 GLN 6 HA -0.29 0.15 0.83 -0.75 4.36 4.29 1nwbA3 GLN 6 HB2 0.03 -0.15 0.36 -0.04 2.15 2.35 1nwbA3 GLN 6 HB3 -0.04 0.08 -0.03 -0.04 2.02 1.99 1nwbA3 GLN 6 HG2 0.04 -0.07 0.14 -0.04 2.40 2.47 1nwbA3 GLN 6 HG3 0.07 0.08 0.23 -0.04 2.39 2.74 1nwbA3 GLN 6 HE21 0.04 -0.00 0.07 -0.04 6.97 7.04 1nwbA3 GLN 6 HE22 0.02 -0.03 0.05 -0.04 7.69 7.68 1nwbA3 GLN 7 H 0.12 0.17 -0.20 -0.55 8.47 8.02 1nwbA3 GLN 7 HA 0.38 0.28 1.01 -0.75 4.36 5.28 1nwbA3 GLN 7 HB2 0.22 0.05 0.00 -0.04 2.15 2.38 1nwbA3 GLN 7 HB3 0.17 -0.00 -0.04 -0.04 2.02 2.10 1nwbA3 GLN 7 HG2 0.14 -0.07 0.09 -0.04 2.40 2.52 1nwbA3 GLN 7 HG3 0.11 0.02 0.10 -0.04 2.39 2.58 1nwbA3 GLN 7 HE21 0.05 -0.13 0.01 -0.04 6.97 6.86 1nwbA3 GLN 7 HE22 0.04 0.03 -0.01 -0.04 7.69 7.72 1nwbA3 PHE 8 H 0.13 0.26 -0.07 -0.55 8.34 8.11 1nwbA3 PHE 8 HA -0.44 0.14 0.83 -0.75 4.62 4.39 1nwbA3 PHE 8 HB2 -0.22 -0.04 -0.12 -0.04 3.15 2.73 1nwbA3 PHE 8 HB3 -0.56 0.02 -0.04 -0.04 3.06 2.44 1nwbA3 PHE 8 HD2 -0.39 -0.04 -0.52 -0.04 7.28 6.28 1nwbA3 PHE 8 HE2 -0.15 0.10 -0.11 -0.04 7.38 7.17 1nwbA3 PHE 8 HZ -0.20 0.03 -0.19 -0.04 7.32 6.92 1nwbA3 ILE 9 H -0.48 0.16 0.13 -0.55 8.25 7.51 1nwbA3 ILE 9 HA -0.05 0.12 0.69 -0.75 4.18 4.18 1nwbA3 ILE 9 HB -0.15 -0.03 0.20 -0.04 1.89 1.86 1nwbA3 ILE 9 HG12 -0.07 0.00 -0.09 -0.04 1.49 1.29 1nwbA3 ILE 9 HG13 -0.03 0.01 0.00 -0.04 1.21 1.14 1nwbA3 ILE 9 HG23 0.03 0.00 -0.06 -0.04 0.93 0.86 1nwbA3 ILE 9 HD13 0.10 0.01 -0.06 -0.04 0.88 0.90 1nwbA3 PHE 10 H 0.20 0.32 0.24 -0.55 8.34 8.55 1nwbA3 PHE 10 HA 0.10 0.24 0.57 -0.75 4.62 4.78 1nwbA3 PHE 10 HB2 0.21 0.12 -0.27 -0.04 3.15 3.16 1nwbA3 PHE 10 HB3 0.03 -0.01 -0.16 -0.04 3.06 2.87 1nwbA3 PHE 10 HD2 0.14 0.20 -0.10 -0.04 7.28 7.47 1nwbA3 PHE 10 HE2 0.08 -0.10 -0.16 -0.04 7.38 7.16 1nwbA3 PHE 10 HZ 0.04 -0.02 0.00 -0.04 7.32 7.30 1nwbA3 LYS 11 H -0.50 0.45 0.15 -0.55 8.42 7.97 1nwbA3 LYS 11 HA -0.33 0.16 1.01 -0.75 4.32 4.42 1nwbA3 LYS 11 HB2 -0.16 0.04 0.12 -0.04 1.87 1.82 1nwbA3 LYS 11 HB3 -0.16 -0.03 0.01 -0.04 1.79 1.57 1nwbA3 LYS 11 HG2 -0.02 -0.09 -0.54 -0.04 1.46 0.76 1nwbA3 LYS 11 HG3 -0.03 0.02 -0.07 -0.04 1.46 1.34 1nwbA3 LYS 11 HD2 -0.04 -0.04 -0.01 -0.04 1.69 1.56 1nwbA3 LYS 11 HD3 -0.07 0.03 0.08 -0.04 1.68 1.68 1nwbA3 LYS 11 HE2 0.11 0.08 -0.03 -0.04 2.99 3.12 1nwbA3 LYS 11 HE3 0.04 -0.02 -0.06 -0.04 2.99 2.91 1nwbA3 VAL 12 H -0.50 0.25 0.15 -0.55 8.24 7.59 1nwbA3 VAL 12 HA -0.30 0.12 1.03 -0.75 4.13 4.22 1nwbA3 VAL 12 HB -0.20 0.02 -0.01 -0.04 2.12 1.89 1nwbA3 VAL 12 HG13 -0.17 0.00 -0.00 -0.04 0.97 0.75 1nwbA3 VAL 12 HG23 0.31 -0.01 0.14 -0.04 0.95 1.36 1nwbA3 THR 13 H -0.02 0.17 0.20 -0.55 8.28 8.08 1nwbA3 THR 13 HA -0.05 0.17 0.41 -0.75 4.39 4.17 1nwbA3 THR 13 HB 0.02 -0.13 0.21 -0.04 4.32 4.39 1nwbA3 THR 13 HG23 0.01 0.06 0.06 -0.04 1.22 1.31 1nwbA3 ASP 14 H -0.01 0.19 0.22 -0.55 8.40 8.24 1nwbA3 ASP 14 HA -0.04 0.19 0.56 -0.75 4.63 4.59 1nwbA3 ASP 14 HB2 -0.01 -0.01 0.18 -0.04 2.71 2.83 1nwbA3 ASP 14 HB3 -0.00 0.05 -0.04 -0.04 2.70 2.67 1nwbA3 LYS 15 H 0.03 0.03 -0.05 -0.55 8.42 7.88 1nwbA3 LYS 15 HA 0.04 0.16 0.40 -0.75 4.32 4.17 1nwbA3 LYS 15 HB2 0.06 -0.05 0.13 -0.04 1.87 1.96 1nwbA3 LYS 15 HB3 0.12 0.13 -0.02 -0.04 1.79 1.98 1nwbA3 LYS 15 HG2 0.06 0.03 -0.01 -0.04 1.46 1.51 1nwbA3 LYS 15 HG3 0.08 0.03 -0.04 -0.04 1.46 1.49 1nwbA3 LYS 15 HD2 0.03 0.03 -0.03 -0.04 1.69 1.68 1nwbA3 LYS 15 HD3 0.03 -0.06 -0.01 -0.04 1.68 1.60 1nwbA3 LYS 15 HE2 0.03 0.00 0.00 -0.04 2.99 2.99 1nwbA3 LYS 15 HE3 0.03 0.03 -0.02 -0.04 2.99 2.99 1nwbA3 ALA 16 H 0.08 0.00 -0.24 -0.55 8.40 7.69 1nwbA3 ALA 16 HA -0.01 0.13 0.37 -0.75 4.34 4.07 1nwbA3 ALA 16 HB3 0.11 0.00 0.12 -0.04 1.41 1.61 1nwbA3 VAL 17 H 0.03 0.39 -0.15 -0.55 8.24 7.96 1nwbA3 VAL 17 HA 0.14 0.05 0.40 -0.75 4.13 3.96 1nwbA3 VAL 17 HB -0.02 0.09 0.18 -0.04 2.12 2.33 1nwbA3 VAL 17 HG13 0.03 0.01 -0.11 -0.04 0.97 0.87 1nwbA3 VAL 17 HG23 0.00 -0.01 0.06 -0.04 0.95 0.96 1nwbA3 GLU 18 H 0.02 0.59 -0.31 -0.55 8.60 8.35 1nwbA3 GLU 18 HA 0.01 0.02 0.39 -0.75 4.29 3.95 1nwbA3 GLU 18 HB2 0.01 0.04 0.14 -0.04 2.09 2.23 1nwbA3 GLU 18 HB3 0.02 0.02 0.15 -0.04 1.99 2.14 1nwbA3 GLU 18 HG2 0.01 -0.02 0.11 -0.04 2.34 2.40 1nwbA3 GLU 18 HG3 0.01 -0.04 0.01 -0.04 2.34 2.28 1nwbA3 GLU 19 H -0.01 0.38 -0.61 -0.55 8.60 7.81 1nwbA3 GLU 19 HA -0.00 0.06 0.62 -0.75 4.29 4.21 1nwbA3 GLU 19 HB2 0.05 -0.03 0.05 -0.04 2.09 2.12 1nwbA3 GLU 19 HB3 -0.23 0.16 0.20 -0.04 1.99 2.09 1nwbA3 GLU 19 HG2 -0.31 0.00 -0.04 -0.04 2.34 1.95 1nwbA3 GLU 19 HG3 -0.10 -0.05 -0.15 -0.04 2.34 2.00 1nwbA3 ILE 20 H -0.03 0.40 -0.03 -0.55 8.25 8.05 1nwbA3 ILE 20 HA -0.03 0.07 0.51 -0.75 4.18 3.97 1nwbA3 ILE 20 HB 0.04 0.07 0.18 -0.04 1.89 2.14 1nwbA3 ILE 20 HG12 0.03 0.06 -0.00 -0.04 1.49 1.54 1nwbA3 ILE 20 HG13 0.04 -0.04 -0.02 -0.04 1.21 1.15 1nwbA3 ILE 20 HG23 0.00 0.00 -0.02 -0.04 0.93 0.88 1nwbA3 ILE 20 HD13 -0.14 -0.02 -0.08 -0.04 0.88 0.60 1nwbA3 LYS 21 H 0.01 0.62 0.06 -0.55 8.42 8.55 1nwbA3 LYS 21 HA -0.01 0.06 0.46 -0.75 4.32 4.08 1nwbA3 LYS 21 HB2 -0.00 0.01 0.09 -0.04 1.87 1.93 1nwbA3 LYS 21 HB3 0.02 0.04 0.07 -0.04 1.79 1.87 1nwbA3 LYS 21 HG2 0.00 0.00 0.08 -0.04 1.46 1.50 1nwbA3 LYS 21 HG3 -0.00 -0.01 -0.09 -0.04 1.46 1.31 1nwbA3 LYS 21 HD2 0.02 0.10 -0.03 -0.04 1.69 1.74 1nwbA3 LYS 21 HD3 0.02 -0.04 -0.34 -0.04 1.68 1.27 1nwbA3 LYS 21 HE2 0.00 -0.05 -0.02 -0.04 2.99 2.88 1nwbA3 LYS 21 HE3 0.00 -0.02 0.03 -0.04 2.99 2.96 1nwbA3 LYS 22 H -0.02 0.13 -0.78 -0.55 8.42 7.19 1nwbA3 LYS 22 HA -0.03 0.06 0.52 -0.75 4.32 4.12 1nwbA3 LYS 22 HB2 -0.01 0.01 0.14 -0.04 1.87 1.97 1nwbA3 LYS 22 HB3 -0.01 0.03 0.33 -0.04 1.79 2.09 1nwbA3 LYS 22 HG2 -0.02 0.03 -0.10 -0.04 1.46 1.34 1nwbA3 LYS 22 HG3 -0.03 -0.06 -0.19 -0.04 1.46 1.14 1nwbA3 LYS 22 HD2 -0.00 -0.02 -0.01 -0.04 1.69 1.62 1nwbA3 LYS 22 HD3 0.01 -0.02 -0.03 -0.04 1.68 1.60 1nwbA3 LYS 22 HE2 -0.01 0.03 -0.06 -0.04 2.99 2.90 1nwbA3 LYS 22 HE3 -0.01 -0.02 -0.03 -0.04 2.99 2.88 1nwbA3 VAL 23 H -0.07 0.67 -0.03 -0.55 8.24 8.26 1nwbA3 VAL 23 HA -0.15 0.04 0.41 -0.75 4.13 3.67 1nwbA3 VAL 23 HB -0.11 0.17 0.23 -0.04 2.12 2.36 1nwbA3 VAL 23 HG13 -0.71 -0.03 -0.15 -0.04 0.97 0.05 1nwbA3 VAL 23 HG23 -0.04 -0.00 0.05 -0.04 0.95 0.92 1nwbA3 ALA 24 H -0.11 0.54 -0.27 -0.55 8.40 8.01 1nwbA3 ALA 24 HA -0.17 0.02 0.42 -0.75 4.34 3.85 1nwbA3 ALA 24 HB3 -0.05 0.10 0.07 -0.04 1.41 1.49 1nwbA3 GLN 25 H -0.06 0.60 -0.16 -0.55 8.47 8.31 1nwbA3 GLN 25 HA -0.04 0.01 0.41 -0.75 4.36 3.99 1nwbA3 GLN 25 HB2 -0.04 0.14 0.28 -0.04 2.15 2.50 1nwbA3 GLN 25 HB3 -0.03 -0.09 0.06 -0.04 2.02 1.92 1nwbA3 GLN 25 HG2 -0.02 -0.06 0.11 -0.04 2.40 2.38 1nwbA3 GLN 25 HG3 -0.02 0.20 0.18 -0.04 2.39 2.71 1nwbA3 GLN 25 HE21 -0.01 -0.01 0.04 -0.04 6.97 6.94 1nwbA3 GLN 25 HE22 -0.01 -0.05 0.02 -0.04 7.69 7.61 1nwbA3 GLU 26 H -0.09 0.32 -0.77 -0.55 8.60 7.50 1nwbA3 GLU 26 HA -0.05 0.05 0.57 -0.75 4.29 4.10 1nwbA3 GLU 26 HB2 -0.08 0.14 0.12 -0.04 2.09 2.23 1nwbA3 GLU 26 HB3 -0.12 0.07 0.04 -0.04 1.99 1.94 1nwbA3 GLU 26 HG2 -0.04 -0.03 0.10 -0.04 2.34 2.33 1nwbA3 GLU 26 HG3 -0.05 -0.05 0.03 -0.04 2.34 2.24 1nwbA3 ASN 27 H -0.10 0.65 -0.28 -0.55 8.53 8.26 1nwbA3 ASN 27 HA -0.06 0.17 0.94 -0.75 4.76 5.06 1nwbA3 ASN 27 HB2 -0.16 0.05 0.16 -0.04 2.88 2.89 1nwbA3 ASN 27 HB3 -0.06 -0.09 0.12 -0.04 2.79 2.73 1nwbA3 ASN 27 HD21 -0.44 0.30 -0.02 -0.04 7.03 6.82 1nwbA3 ASN 27 HD22 -0.34 -0.08 -0.05 -0.04 7.74 7.23 1nwbA3 ASN 28 H -0.05 0.25 -0.30 -0.55 8.53 7.89 1nwbA3 ASN 28 HA -0.03 0.05 0.28 -0.75 4.76 4.32 1nwbA3 ASN 28 HB2 -0.02 -0.02 -0.29 -0.04 2.88 2.50 1nwbA3 ASN 28 HB3 -0.01 0.09 0.20 -0.04 2.79 3.02 1nwbA3 ASN 28 HD21 -0.02 0.05 0.00 -0.04 7.03 7.03 1nwbA3 ASN 28 HD22 -0.01 -0.05 0.01 -0.04 7.74 7.65 1nwbA3 ILE 29 H -0.04 0.55 -0.25 -0.55 8.25 7.97 1nwbA3 ILE 29 HA -0.01 0.15 0.78 -0.75 4.18 4.34 1nwbA3 ILE 29 HB -0.04 -0.07 0.01 -0.04 1.89 1.75 1nwbA3 ILE 29 HG12 0.00 0.03 -0.14 -0.04 1.49 1.34 1nwbA3 ILE 29 HG13 -0.03 0.12 -0.35 -0.04 1.21 0.91 1nwbA3 ILE 29 HG23 0.01 -0.04 -0.20 -0.04 0.93 0.66 1nwbA3 ILE 29 HD13 0.01 -0.02 -0.07 -0.04 0.88 0.76 1nwbA3 GLU 30 H -0.00 0.17 0.10 -0.55 8.60 8.32 1nwbA3 GLU 30 HA -0.01 0.26 0.91 -0.75 4.29 4.70 1nwbA3 GLU 30 HB2 -0.00 0.01 0.02 -0.04 2.09 2.08 1nwbA3 GLU 30 HB3 -0.00 -0.01 0.08 -0.04 1.99 2.02 1nwbA3 GLU 30 HG2 -0.00 -0.00 0.09 -0.04 2.34 2.39 1nwbA3 GLU 30 HG3 -0.01 0.07 -0.03 -0.04 2.34 2.33 1nwbA3 ASN 31 H 0.00 0.02 -0.22 -0.55 8.53 7.78 1nwbA3 ASN 31 HA 0.00 0.20 0.68 -0.75 4.76 4.88 1nwbA3 ASN 31 HB2 0.00 -0.01 -0.19 -0.04 2.88 2.65 1nwbA3 ASN 31 HB3 0.01 0.00 0.19 -0.04 2.79 2.95 1nwbA3 ASN 31 HD21 0.00 -0.02 -0.01 -0.04 7.03 6.96 1nwbA3 ASN 31 HD22 0.00 -0.02 -0.02 -0.04 7.74 7.66 1nwbA3 PRO 32 HA 0.04 0.11 0.59 -0.51 4.44 4.67 1nwbA3 PRO 32 HB2 0.02 0.02 -0.01 -0.04 2.28 2.26 1nwbA3 PRO 32 HB3 0.00 0.02 0.04 -0.04 2.02 2.04 1nwbA3 PRO 32 HG2 0.00 -0.02 -0.02 -0.04 2.03 1.96 1nwbA3 PRO 32 HG3 -0.01 0.08 -0.04 -0.04 2.03 2.02 1nwbA3 PRO 32 HD2 0.00 0.08 0.05 -0.04 3.68 3.77 1nwbA3 PRO 32 HD3 -0.00 0.09 -0.32 -0.04 3.65 3.38 1nwbA3 ILE 33 H 0.03 0.52 0.35 -0.55 8.25 8.60 1nwbA3 ILE 33 HA -0.05 0.28 0.57 -0.75 4.18 4.23 1nwbA3 ILE 33 HB -0.00 0.05 -0.09 -0.04 1.89 1.81 1nwbA3 ILE 33 HG12 -0.02 -0.08 -0.19 -0.04 1.49 1.16 1nwbA3 ILE 33 HG13 -0.01 -0.06 -0.33 -0.04 1.21 0.77 1nwbA3 ILE 33 HG23 -0.03 -0.01 -0.40 -0.04 0.93 0.44 1nwbA3 ILE 33 HD13 0.00 0.05 -0.04 -0.04 0.88 0.85 1nwbA3 LEU 34 H -0.13 0.55 0.36 -0.55 8.37 8.61 1nwbA3 LEU 34 HA -0.03 0.22 0.75 -0.75 4.35 4.53 1nwbA3 LEU 34 HB2 -0.04 0.09 0.11 -0.04 1.64 1.77 1nwbA3 LEU 34 HB3 -0.18 0.03 0.21 -0.04 1.64 1.66 1nwbA3 LEU 34 HG -0.08 0.02 -0.40 -0.04 1.64 1.14 1nwbA3 LEU 34 HD13 -0.01 0.07 0.09 -0.04 0.93 1.03 1nwbA3 LEU 34 HD23 0.00 -0.01 -0.08 -0.04 0.89 0.76 1nwbA3 ARG 35 H -0.06 0.18 0.06 -0.55 8.46 8.10 1nwbA3 ARG 35 HA -0.09 0.37 1.01 -0.75 4.34 4.87 1nwbA3 ARG 35 HB2 -0.05 -0.00 -0.19 -0.04 1.90 1.61 1nwbA3 ARG 35 HB3 -0.06 0.01 -0.04 -0.04 1.80 1.67 1nwbA3 ARG 35 HG2 -0.05 0.08 -0.45 -0.04 1.67 1.21 1nwbA3 ARG 35 HG3 -0.03 -0.09 -0.22 -0.04 1.67 1.29 1nwbA3 ARG 35 HD2 -0.04 0.03 -0.23 -0.04 3.22 2.94 1nwbA3 ARG 35 HD3 -0.02 -0.05 -0.18 -0.04 3.22 2.93 1nwbA3 ILE 36 H -0.15 0.51 0.31 -0.55 8.25 8.37 1nwbA3 ILE 36 HA -0.06 0.22 0.72 -0.75 4.18 4.31 1nwbA3 ILE 36 HB -0.36 0.01 0.20 -0.04 1.89 1.70 1nwbA3 ILE 36 HG12 -0.62 -0.01 -0.10 -0.04 1.49 0.73 1nwbA3 ILE 36 HG13 -0.17 0.07 -0.11 -0.04 1.21 0.96 1nwbA3 ILE 36 HG23 -0.28 -0.02 -0.18 -0.04 0.93 0.42 1nwbA3 ILE 36 HD13 -0.20 0.03 -0.17 -0.04 0.88 0.50 1nwbA3 ARG 37 H 0.00 0.43 0.18 -0.55 8.46 8.52 1nwbA3 ARG 37 HA 0.01 0.09 0.98 -0.75 4.34 4.67 1nwbA3 ARG 37 HB2 -0.05 -0.04 -0.18 -0.04 1.90 1.60 1nwbA3 ARG 37 HB3 -0.10 0.07 -0.04 -0.04 1.80 1.69 1nwbA3 ARG 37 HG2 -0.09 0.07 -0.03 -0.04 1.67 1.58 1nwbA3 ARG 37 HG3 -0.08 -0.10 0.10 -0.04 1.67 1.55 1nwbA3 ARG 37 HD2 0.01 -0.08 0.01 -0.04 3.22 3.12 1nwbA3 ARG 37 HD3 -0.02 -0.04 -0.11 -0.04 3.22 3.02 1nwbA3 VAL 38 H -0.13 0.06 0.08 -0.55 8.24 7.70 1nwbA3 VAL 38 HA -1.04 0.08 0.40 -0.75 4.13 2.82 1nwbA3 VAL 38 HB -0.33 0.01 -0.05 -0.04 2.12 1.71 1nwbA3 VAL 38 HG13 -0.79 0.02 -0.12 -0.04 0.97 0.04 1nwbA3 VAL 38 HG23 -0.36 -0.00 -0.08 -0.04 0.95 0.47 1nwbA3 VAL 39 H -1.06 0.16 -0.02 -0.55 8.24 6.77 1nwbA3 VAL 39 HA -0.38 0.22 0.86 -0.75 4.13 4.08 1nwbA3 VAL 39 HB -0.67 0.22 0.28 -0.04 2.12 1.91 1nwbA3 VAL 39 HG13 -0.32 -0.01 -0.09 -0.04 0.97 0.51 1nwbA3 VAL 39 HG23 -0.43 0.02 -0.11 -0.04 0.95 0.38 1nwbA3 PRO 40 HA -0.05 0.13 0.51 -0.51 4.44 4.52 1nwbA3 PRO 40 HB2 0.00 0.02 0.15 -0.04 2.28 2.41 1nwbA3 PRO 40 HB3 0.08 0.02 0.05 -0.04 2.02 2.13 1nwbA3 PRO 40 HG2 -0.08 0.02 0.07 -0.04 2.03 2.01 1nwbA3 PRO 40 HG3 -0.07 0.01 -0.00 -0.04 2.03 1.93 1nwbA3 PRO 40 HD2 -0.20 0.11 0.06 -0.04 3.68 3.62 1nwbA3 PRO 40 HD3 -0.26 0.14 -0.29 -0.04 3.65 3.20 1nwbA3 GLY 41 H -0.20 0.54 0.27 -0.55 8.43 8.49 1nwbA3 GLY 41 HA2 -0.02 0.04 0.70 -0.51 4.01 4.22 1nwbA3 GLY 41 HA3 -0.07 -0.03 0.21 -0.51 4.01 3.60 1nwbA3 GLY 42 H 0.02 0.07 0.07 -0.55 8.43 8.05 1nwbA3 GLY 42 HA2 0.03 -0.07 0.38 -0.51 4.01 3.85 1nwbA3 GLY 42 HA3 0.05 0.16 0.75 -0.51 4.01 4.46 1nwbA3 CYS 43 H 0.04 0.02 0.18 -0.55 8.50 8.19 1nwbA3 CYS 43 HA 0.04 0.18 0.58 -0.75 4.58 4.62 1nwbA3 CYS 43 HB2 0.03 -0.06 0.18 -0.04 2.97 3.07 1nwbA3 CYS 43 HB3 0.03 0.02 0.03 -0.04 2.97 3.01 1nwbA3 SER 44 H 0.05 -0.14 0.13 -0.55 8.46 7.96 1nwbA3 SER 44 HA 0.04 0.28 0.89 -0.75 4.49 4.95 1nwbA3 SER 44 HB2 0.04 0.04 0.03 -0.04 3.95 4.02 1nwbA3 SER 44 HB3 0.03 0.00 0.02 -0.04 3.93 3.94 1nwbA3 GLY 45 H 0.07 -0.18 0.10 -0.55 8.43 7.87 1nwbA3 GLY 45 HA2 0.10 -0.01 0.41 -0.51 4.01 4.00 1nwbA3 GLY 45 HA3 0.08 -0.02 0.34 -0.51 4.01 3.91 1nwbA3 PHE 46 H 0.16 0.05 0.08 -0.55 8.34 8.08 1nwbA3 PHE 46 HA -0.07 0.17 0.57 -0.75 4.62 4.54 1nwbA3 PHE 46 HB2 -0.01 0.21 -0.52 -0.04 3.15 2.79 1nwbA3 PHE 46 HB3 0.01 -0.07 0.12 -0.04 3.06 3.09 1nwbA3 PHE 46 HD2 -0.07 0.06 -0.10 -0.04 7.28 7.12 1nwbA3 PHE 46 HE2 -0.30 -0.05 -0.10 -0.04 7.38 6.90 1nwbA3 PHE 46 HZ -0.24 -0.05 -0.14 -0.04 7.32 6.85 1nwbA3 GLN 47 H -0.29 0.31 0.19 -0.55 8.47 8.12 1nwbA3 GLN 47 HA 0.12 0.19 0.86 -0.75 4.36 4.77 1nwbA3 GLN 47 HB2 0.17 0.04 -0.16 -0.04 2.15 2.16 1nwbA3 GLN 47 HB3 0.21 -0.05 -0.20 -0.04 2.02 1.94 1nwbA3 GLN 47 HG2 0.19 -0.17 0.03 -0.04 2.40 2.41 1nwbA3 GLN 47 HG3 0.16 0.24 -0.53 -0.04 2.39 2.22 1nwbA3 GLN 47 HE21 0.12 0.08 -0.01 -0.04 6.97 7.12 1nwbA3 GLN 47 HE22 0.11 0.01 0.03 -0.04 7.69 7.80 1nwbA3 TYR 48 H 0.33 0.12 0.02 -0.55 8.29 8.21 1nwbA3 TYR 48 HA -0.31 0.20 0.77 -0.75 4.56 4.46 1nwbA3 TYR 48 HB2 -0.04 -0.07 0.07 -0.04 3.06 2.97 1nwbA3 TYR 48 HB3 -0.13 0.08 -0.06 -0.04 2.98 2.83 1nwbA3 TYR 48 HD2 -0.07 -0.05 -0.30 -0.04 7.15 6.68 1nwbA3 TYR 48 HE2 -0.00 0.01 -0.18 -0.04 6.85 6.64 1nwbA3 ALA 49 H -0.35 0.22 0.16 -0.55 8.40 7.87 1nwbA3 ALA 49 HA 0.02 0.03 0.52 -0.75 4.34 4.15 1nwbA3 ALA 49 HB3 -0.20 0.03 0.05 -0.04 1.41 1.25 1nwbA3 MET 50 H 0.38 0.12 0.13 -0.55 8.47 8.55 1nwbA3 MET 50 HA 0.05 0.26 0.90 -0.75 4.52 4.98 1nwbA3 MET 50 HB2 0.05 0.04 0.01 -0.04 2.15 2.20 1nwbA3 MET 50 HB3 -0.05 -0.01 0.09 -0.04 2.03 2.02 1nwbA3 MET 50 HG2 0.06 0.03 -0.13 -0.04 2.63 2.55 1nwbA3 MET 50 HG3 0.28 0.00 -0.21 -0.04 2.56 2.60 1nwbA3 MET 50 HE3 0.10 -0.00 -0.10 -0.04 2.10 2.05 1nwbA3 GLY 51 H 0.02 0.25 0.22 -0.55 8.43 8.38 1nwbA3 GLY 51 HA2 0.08 0.11 0.39 -0.51 4.01 4.08 1nwbA3 GLY 51 HA3 -0.12 0.06 0.36 -0.51 4.01 3.80 1nwbA3 PHE 52 H -0.74 0.24 0.14 -0.55 8.34 7.43 1nwbA3 PHE 52 HA -0.03 0.22 0.76 -0.75 4.62 4.82 1nwbA3 PHE 52 HB2 -0.02 0.03 -0.06 -0.04 3.15 3.07 1nwbA3 PHE 52 HB3 -0.02 0.05 -0.10 -0.04 3.06 2.94 1nwbA3 PHE 52 HD2 -0.01 -0.03 -0.16 -0.04 7.28 7.05 1nwbA3 PHE 52 HE2 0.01 0.03 -0.00 -0.04 7.38 7.37 1nwbA3 PHE 52 HZ 0.01 0.02 0.01 -0.04 7.32 7.31 1nwbA3 ASP 53 H 0.04 0.54 0.33 -0.55 8.40 8.76 1nwbA3 ASP 53 HA -0.02 0.20 1.01 -0.75 4.63 5.06 1nwbA3 ASP 53 HB2 -0.02 0.09 -0.05 -0.04 2.71 2.68 1nwbA3 ASP 53 HB3 -0.02 -0.15 0.07 -0.04 2.70 2.56 1nwbA3 ASP 54 H 0.00 -0.08 0.21 -0.55 8.40 7.99 1nwbA3 ASP 54 HA 0.02 0.30 1.07 -0.75 4.63 5.27 1nwbA3 ASP 54 HB2 0.02 -0.08 0.11 -0.04 2.71 2.72 1nwbA3 ASP 54 HB3 0.01 0.01 -0.04 -0.04 2.70 2.65 1nwbA3 THR 55 H -0.00 -0.10 0.17 -0.55 8.28 7.80 1nwbA3 THR 55 HA -0.00 0.13 0.45 -0.75 4.39 4.22 1nwbA3 THR 55 HB -0.00 0.02 0.12 -0.04 4.32 4.41 1nwbA3 THR 55 HG23 -0.01 -0.01 -0.10 -0.04 1.22 1.06 1nwbA3 VAL 56 H -0.00 0.24 0.19 -0.55 8.24 8.12 1nwbA3 VAL 56 HA -0.00 0.12 0.69 -0.75 4.13 4.19 1nwbA3 VAL 56 HB -0.00 -0.02 -0.05 -0.04 2.12 2.01 1nwbA3 VAL 56 HG13 -0.00 -0.05 -0.07 -0.04 0.97 0.81 1nwbA3 VAL 56 HG23 -0.00 0.07 -0.06 -0.04 0.95 0.91 1nwbA3 GLU 57 H 0.00 0.08 0.08 -0.55 8.60 8.22 1nwbA3 GLU 57 HA 0.00 0.22 0.64 -0.75 4.29 4.39 1nwbA3 GLU 57 HB2 0.01 -0.06 -0.16 -0.04 2.09 1.83 1nwbA3 GLU 57 HB3 0.01 0.03 0.00 -0.04 1.99 1.99 1nwbA3 GLU 57 HG2 0.00 -0.06 -0.17 -0.04 2.34 2.07 1nwbA3 GLU 57 HG3 0.01 -0.01 -0.10 -0.04 2.34 2.20 1nwbA3 GLU 58 H 0.00 0.17 0.04 -0.55 8.60 8.27 1nwbA3 GLU 58 HA -0.00 0.18 0.56 -0.75 4.29 4.27 1nwbA3 GLU 58 HB2 -0.00 -0.01 0.12 -0.04 2.09 2.15 1nwbA3 GLU 58 HB3 -0.00 0.02 0.16 -0.04 1.99 2.13 1nwbA3 GLU 58 HG2 -0.01 0.03 0.11 -0.04 2.34 2.43 1nwbA3 GLU 58 HG3 -0.00 0.01 0.04 -0.04 2.34 2.35 1nwbA3 GLY 59 H -0.01 0.16 -0.92 -0.55 8.43 7.12 1nwbA3 GLY 59 HA2 -0.03 0.08 0.21 -0.51 4.01 3.76 1nwbA3 GLY 59 HA3 -0.03 0.20 0.78 -0.51 4.01 4.45 1nwbA3 ASP 60 H -0.01 0.20 0.08 -0.55 8.40 8.12 1nwbA3 ASP 60 HA 0.03 0.23 0.86 -0.75 4.63 4.99 1nwbA3 ASP 60 HB2 0.01 -0.17 -0.00 -0.04 2.71 2.51 1nwbA3 ASP 60 HB3 0.02 0.08 -0.11 -0.04 2.70 2.65 1nwbA3 HIS 61 H 0.18 0.30 0.04 -0.55 8.41 8.38 1nwbA3 HIS 61 HA 0.09 0.10 0.37 -0.75 4.63 4.44 1nwbA3 HIS 61 HB2 0.20 0.36 0.23 -0.04 3.26 4.00 1nwbA3 HIS 61 HB3 0.27 -0.05 0.08 -0.04 3.20 3.46 1nwbA3 HIS 61 HD2 0.06 0.00 -0.02 -0.04 6.97 6.96 1nwbA3 HIS 61 HE1 -0.04 0.18 -0.26 -0.04 7.75 7.58 1nwbA3 VAL 62 H 0.07 0.39 0.43 -0.55 8.24 8.58 1nwbA3 VAL 62 HA 0.08 0.30 0.77 -0.75 4.13 4.52 1nwbA3 VAL 62 HB 0.04 0.03 0.21 -0.04 2.12 2.35 1nwbA3 VAL 62 HG13 0.07 -0.01 0.11 -0.04 0.97 1.10 1nwbA3 VAL 62 HG23 0.02 -0.01 0.02 -0.04 0.95 0.95 1nwbA3 PHE 63 H 0.18 0.48 0.22 -0.55 8.34 8.67 1nwbA3 PHE 63 HA 0.14 0.17 1.06 -0.75 4.62 5.23 1nwbA3 PHE 63 HB2 0.15 -0.01 -0.08 -0.04 3.15 3.17 1nwbA3 PHE 63 HB3 0.20 -0.05 0.02 -0.04 3.06 3.19 1nwbA3 PHE 63 HD2 0.33 -0.04 0.06 -0.04 7.28 7.59 1nwbA3 PHE 63 HE2 0.15 -0.01 0.10 -0.04 7.38 7.58 1nwbA3 PHE 63 HZ 0.12 -0.14 0.09 -0.04 7.32 7.35 1nwbA3 GLU 64 H -0.07 0.14 0.19 -0.55 8.60 8.31 1nwbA3 GLU 64 HA 0.02 0.07 0.58 -0.75 4.29 4.21 1nwbA3 GLU 64 HB2 -0.11 -0.02 0.18 -0.04 2.09 2.09 1nwbA3 GLU 64 HB3 -0.03 0.05 0.12 -0.04 1.99 2.09 1nwbA3 GLU 64 HG2 0.01 0.01 0.05 -0.04 2.34 2.37 1nwbA3 GLU 64 HG3 0.01 0.01 0.11 -0.04 2.34 2.43 1nwbA3 TYR 65 H 0.14 0.64 0.40 -0.55 8.29 8.92 1nwbA3 TYR 65 HA -0.09 0.22 0.89 -0.75 4.56 4.83 1nwbA3 TYR 65 HB2 -0.00 0.21 -0.10 -0.04 3.06 3.13 1nwbA3 TYR 65 HB3 -0.01 -0.13 0.05 -0.04 2.98 2.84 1nwbA3 TYR 65 HD2 0.01 0.03 -0.40 -0.04 7.15 6.75 1nwbA3 TYR 65 HE2 0.30 -0.02 -0.10 -0.04 6.85 6.99 1nwbA3 ASP 66 H 0.01 0.15 0.09 -0.55 8.40 8.10 1nwbA3 ASP 66 HA -0.02 0.10 0.45 -0.75 4.63 4.41 1nwbA3 ASP 66 HB2 -0.05 -0.02 0.17 -0.04 2.71 2.77 1nwbA3 ASP 66 HB3 0.01 0.02 0.22 -0.04 2.70 2.90 1nwbA3 GLY 67 H 0.02 0.66 0.35 -0.55 8.43 8.91 1nwbA3 GLY 67 HA2 0.01 0.01 0.33 -0.51 4.01 3.85 1nwbA3 GLY 67 HA3 0.01 0.07 0.51 -0.51 4.01 4.10 1nwbA3 VAL 68 H 0.07 0.17 -0.20 -0.55 8.24 7.73 1nwbA3 VAL 68 HA 0.02 0.18 0.56 -0.75 4.13 4.13 1nwbA3 VAL 68 HB 0.13 -0.17 -0.24 -0.04 2.12 1.80 1nwbA3 VAL 68 HG13 -0.01 0.01 0.03 -0.04 0.97 0.95 1nwbA3 VAL 68 HG23 0.03 0.04 -0.19 -0.04 0.95 0.79 1nwbA3 LYS 69 H -0.02 0.29 0.07 -0.55 8.42 8.20 1nwbA3 LYS 69 HA -0.04 0.13 0.90 -0.75 4.32 4.56 1nwbA3 LYS 69 HB2 -0.02 -0.01 -0.10 -0.04 1.87 1.70 1nwbA3 LYS 69 HB3 -0.03 0.00 -0.15 -0.04 1.79 1.57 1nwbA3 LYS 69 HG2 -0.01 0.00 0.01 -0.04 1.46 1.42 1nwbA3 LYS 69 HG3 -0.00 -0.01 -0.10 -0.04 1.46 1.30 1nwbA3 LYS 69 HD2 -0.00 0.04 -0.08 -0.04 1.69 1.61 1nwbA3 LYS 69 HD3 -0.00 -0.00 -0.07 -0.04 1.68 1.56 1nwbA3 LYS 69 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.92 1nwbA3 LYS 69 HE3 0.01 -0.01 -0.05 -0.04 2.99 2.90 1nwbA3 VAL 70 H -0.10 0.29 0.24 -0.55 8.24 8.12 1nwbA3 VAL 70 HA -0.22 0.01 0.89 -0.75 4.13 4.05 1nwbA3 VAL 70 HB -0.67 0.23 0.06 -0.04 2.12 1.70 1nwbA3 VAL 70 HG13 -0.29 0.03 -0.02 -0.04 0.97 0.65 1nwbA3 VAL 70 HG23 -1.21 0.01 -0.12 -0.04 0.95 -0.41 1nwbA3 VAL 71 H -0.15 1.02 0.44 -0.55 8.24 9.01 1nwbA3 VAL 71 HA -0.01 0.41 0.65 -0.75 4.13 4.43 1nwbA3 VAL 71 HB 0.00 -0.11 -0.20 -0.04 2.12 1.77 1nwbA3 VAL 71 HG13 -0.03 0.03 -0.48 -0.04 0.97 0.45 1nwbA3 VAL 71 HG23 -0.04 -0.02 -0.31 -0.04 0.95 0.54 1nwbA3 ILE 72 H 0.02 0.21 0.05 -0.55 8.25 7.99 1nwbA3 ILE 72 HA -0.13 0.03 0.86 -0.75 4.18 4.19 1nwbA3 ILE 72 HB -0.45 0.00 0.07 -0.04 1.89 1.47 1nwbA3 ILE 72 HG12 -0.54 0.08 -0.25 -0.04 1.49 0.74 1nwbA3 ILE 72 HG13 -0.41 -0.06 -0.63 -0.04 1.21 0.07 1nwbA3 ILE 72 HG23 -0.39 0.03 -0.07 -0.04 0.93 0.46 1nwbA3 ILE 72 HD13 -2.13 0.01 -0.17 -0.04 0.88 -1.45 1nwbA3 ASP 73 H 0.02 0.25 0.11 -0.55 8.40 8.23 1nwbA3 ASP 73 HA 0.08 0.07 0.34 -0.75 4.63 4.37 1nwbA3 ASP 73 HB2 0.10 0.13 0.16 -0.04 2.71 3.06 1nwbA3 ASP 73 HB3 0.18 -0.25 0.06 -0.04 2.70 2.66 1nwbA3 PRO 74 HA 0.10 0.19 0.61 -0.51 4.44 4.82 1nwbA3 PRO 74 HB2 -0.22 0.06 0.03 -0.04 2.28 2.11 1nwbA3 PRO 74 HB3 -0.02 0.11 0.15 -0.04 2.02 2.21 1nwbA3 PRO 74 HG2 -0.24 0.04 0.08 -0.04 2.03 1.88 1nwbA3 PRO 74 HG3 -0.06 0.14 0.10 -0.04 2.03 2.18 1nwbA3 PRO 74 HD2 0.09 0.04 0.24 -0.04 3.68 4.01 1nwbA3 PRO 74 HD3 0.05 0.14 0.24 -0.04 3.65 4.04 1nwbA3 PHE 75 H 0.17 0.10 -0.10 -0.55 8.34 7.96 1nwbA3 PHE 75 HA 0.10 0.20 0.54 -0.75 4.62 4.69 1nwbA3 PHE 75 HB2 0.09 -0.06 0.05 -0.04 3.15 3.19 1nwbA3 PHE 75 HB3 0.15 0.05 -0.03 -0.04 3.06 3.19 1nwbA3 PHE 75 HD2 0.06 0.00 0.03 -0.04 7.28 7.33 1nwbA3 PHE 75 HE2 0.03 0.02 -0.01 -0.04 7.38 7.38 1nwbA3 PHE 75 HZ 0.02 0.02 -0.01 -0.04 7.32 7.31 1nwbA3 SER 76 H 0.24 0.07 -0.52 -0.55 8.46 7.71 1nwbA3 SER 76 HA 0.42 0.16 0.54 -0.75 4.49 4.85 1nwbA3 SER 76 HB2 0.15 0.02 -0.01 -0.04 3.95 4.06 1nwbA3 SER 76 HB3 0.12 0.02 -0.10 -0.04 3.93 3.93 1nwbA3 MET 77 H 0.18 0.14 -0.47 -0.55 8.47 7.77 1nwbA3 MET 77 HA 0.05 0.06 0.26 -0.75 4.52 4.14 1nwbA3 MET 77 HB2 0.02 0.11 0.16 -0.04 2.15 2.40 1nwbA3 MET 77 HB3 -0.12 0.03 -0.02 -0.04 2.03 1.88 1nwbA3 MET 77 HG2 -0.54 -0.00 0.01 -0.04 2.63 2.06 1nwbA3 MET 77 HG3 -0.32 -0.00 0.03 -0.04 2.56 2.22 1nwbA3 MET 77 HE3 -2.16 -0.02 0.05 -0.04 2.10 -0.08 1nwbA3 PRO 78 HA -0.03 0.10 0.43 -0.51 4.44 4.42 1nwbA3 PRO 78 HB2 -0.04 0.03 0.05 -0.04 2.28 2.28 1nwbA3 PRO 78 HB3 -0.03 -0.00 0.08 -0.04 2.02 2.03 1nwbA3 PRO 78 HG2 0.10 0.09 -0.02 -0.04 2.03 2.16 1nwbA3 PRO 78 HG3 0.02 0.02 0.05 -0.04 2.03 2.08 1nwbA3 PRO 78 HD2 0.17 -0.02 -0.79 -0.04 3.68 3.01 1nwbA3 PRO 78 HD3 0.03 0.29 0.10 -0.04 3.65 4.03 1nwbA3 TYR 79 H 0.23 0.15 -1.25 -0.55 8.29 6.87 1nwbA3 TYR 79 HA 0.11 0.17 0.81 -0.75 4.56 4.89 1nwbA3 TYR 79 HB2 0.20 -0.04 0.06 -0.04 3.06 3.24 1nwbA3 TYR 79 HB3 0.33 -0.02 -0.07 -0.04 2.98 3.18 1nwbA3 TYR 79 HD2 0.21 0.13 -0.01 -0.04 7.15 7.44 1nwbA3 TYR 79 HE2 -0.00 -0.01 -0.05 -0.04 6.85 6.75 1nwbA3 VAL 80 H 0.20 0.67 0.03 -0.55 8.24 8.59 1nwbA3 VAL 80 HA 0.08 0.16 0.83 -0.75 4.13 4.45 1nwbA3 VAL 80 HB -0.17 -0.04 0.00 -0.04 2.12 1.87 1nwbA3 VAL 80 HG13 -0.74 0.00 -0.33 -0.04 0.97 -0.14 1nwbA3 VAL 80 HG23 -0.10 0.06 -0.05 -0.04 0.95 0.82 1nwbA3 ASN 81 H 0.04 0.17 -0.32 -0.55 8.53 7.88 1nwbA3 ASN 81 HA -0.19 0.10 0.67 -0.75 4.76 4.59 1nwbA3 ASN 81 HB2 -0.12 -0.05 0.06 -0.04 2.88 2.72 1nwbA3 ASN 81 HB3 -0.13 0.19 0.13 -0.04 2.79 2.94 1nwbA3 ASN 81 HD21 -0.04 -0.01 0.04 -0.04 7.03 6.98 1nwbA3 ASN 81 HD22 -0.01 -0.01 0.04 -0.04 7.74 7.72 1nwbA3 GLY 82 H 0.07 0.58 0.34 -0.55 8.43 8.86 1nwbA3 GLY 82 HA2 0.07 -0.03 0.29 -0.51 4.01 3.82 1nwbA3 GLY 82 HA3 0.03 0.06 0.56 -0.51 4.01 4.15 1nwbA3 ALA 83 H 0.11 0.00 -1.11 -0.55 8.40 6.85 1nwbA3 ALA 83 HA 0.10 0.06 0.31 -0.75 4.34 4.05 1nwbA3 ALA 83 HB3 0.11 -0.00 -0.01 -0.04 1.41 1.47 1nwbA3 GLU 84 H 0.14 0.20 0.22 -0.55 8.60 8.61 1nwbA3 GLU 84 HA 0.19 0.20 0.98 -0.75 4.29 4.90 1nwbA3 GLU 84 HB2 -0.03 -0.02 0.16 -0.04 2.09 2.16 1nwbA3 GLU 84 HB3 -0.02 0.06 0.03 -0.04 1.99 2.02 1nwbA3 GLU 84 HG2 0.06 0.04 0.17 -0.04 2.34 2.57 1nwbA3 GLU 84 HG3 0.08 -0.21 0.09 -0.04 2.34 2.26 1nwbA3 LEU 85 H 0.21 0.30 0.18 -0.55 8.37 8.51 1nwbA3 LEU 85 HA 0.21 0.12 1.08 -0.75 4.35 5.00 1nwbA3 LEU 85 HB2 0.17 0.02 0.03 -0.04 1.64 1.82 1nwbA3 LEU 85 HB3 0.40 -0.01 -0.05 -0.04 1.64 1.93 1nwbA3 LEU 85 HG 0.36 -0.12 0.03 -0.04 1.64 1.87 1nwbA3 LEU 85 HD13 0.32 0.04 -0.35 -0.04 0.93 0.90 1nwbA3 LEU 85 HD23 0.11 0.01 -0.10 -0.04 0.89 0.86 1nwbA3 ASP 86 H 0.15 0.29 0.18 -0.55 8.40 8.47 1nwbA3 ASP 86 HA 0.13 -0.05 0.93 -0.75 4.63 4.88 1nwbA3 ASP 86 HB2 0.08 0.00 0.02 -0.04 2.71 2.77 1nwbA3 ASP 86 HB3 0.09 0.03 -0.01 -0.04 2.70 2.76 1nwbA3 TYR 87 H 0.26 -0.02 0.19 -0.55 8.29 8.17 1nwbA3 TYR 87 HA 0.11 0.06 0.69 -0.75 4.56 4.67 1nwbA3 TYR 87 HB2 0.11 -0.09 0.12 -0.04 3.06 3.16 1nwbA3 TYR 87 HB3 0.07 -0.09 -0.12 -0.04 2.98 2.80 1nwbA3 TYR 87 HD2 0.11 -0.13 -0.10 -0.04 7.15 6.99 1nwbA3 TYR 87 HE2 0.15 -0.11 -0.09 -0.04 6.85 6.76 1nwbA3 VAL 88 H -0.37 0.24 -0.23 -0.55 8.24 7.33 1nwbA3 VAL 88 HA -0.02 0.16 0.66 -0.75 4.13 4.18 1nwbA3 VAL 88 HB -0.22 -0.08 -0.10 -0.04 2.12 1.69 1nwbA3 VAL 88 HG13 -0.06 -0.03 -0.17 -0.04 0.97 0.66 1nwbA3 VAL 88 HG23 -0.04 0.04 -0.22 -0.04 0.95 0.69 1nwbA3 VAL 89 H -0.00 0.26 0.07 -0.55 8.24 8.02 1nwbA3 VAL 89 HA -0.00 0.07 0.93 -0.75 4.13 4.38 1nwbA3 VAL 89 HB 0.04 0.00 0.11 -0.04 2.12 2.23 1nwbA3 VAL 89 HG13 0.05 0.02 -0.10 -0.04 0.97 0.90 1nwbA3 VAL 89 HG23 0.13 0.02 -0.45 -0.04 0.95 0.60 1nwbA3 ASP 90 H -0.01 0.07 0.07 -0.55 8.40 7.98 1nwbA3 ASP 90 HA 0.04 0.24 0.46 -0.75 4.63 4.62 1nwbA3 ASP 90 HB2 0.03 -0.10 0.02 -0.04 2.71 2.63 1nwbA3 ASP 90 HB3 0.06 0.02 0.21 -0.04 2.70 2.95 1nwbA3 PHE 91 H 0.19 0.23 0.14 -0.55 8.34 8.34 1nwbA3 PHE 91 HA -0.02 0.14 0.39 -0.75 4.62 4.39 1nwbA3 PHE 91 HB2 -0.02 -0.01 0.16 -0.04 3.15 3.24 1nwbA3 PHE 91 HB3 -0.03 0.03 -0.03 -0.04 3.06 2.99 1nwbA3 PHE 91 HD2 -0.02 -0.01 0.00 -0.04 7.28 7.21 1nwbA3 PHE 91 HE2 -0.01 0.02 0.01 -0.04 7.38 7.36 1nwbA3 PHE 91 HZ -0.01 0.02 0.01 -0.04 7.32 7.30 1nwbA3 MET 92 H 0.03 -0.11 -0.73 -0.55 8.47 7.12 1nwbA3 MET 92 HA -0.03 0.20 0.43 -0.75 4.52 4.37 1nwbA3 MET 92 HB2 -0.07 -0.13 -0.07 -0.04 2.15 1.84 1nwbA3 MET 92 HB3 -0.15 0.03 -0.18 -0.04 2.03 1.69 1nwbA3 MET 92 HG2 -0.13 0.09 -0.00 -0.04 2.63 2.54 1nwbA3 MET 92 HG3 -0.03 0.02 -0.06 -0.04 2.56 2.45 1nwbA3 MET 92 HE3 -0.15 0.02 -0.01 -0.04 2.10 1.93 1nwbA3 GLY 93 H -0.06 0.43 -0.47 -0.55 8.43 7.79 1nwbA3 GLY 93 HA2 -0.04 0.02 0.28 -0.51 4.01 3.76 1nwbA3 GLY 93 HA3 -0.05 0.09 0.32 -0.51 4.01 3.87 1nwbA3 GLY 94 H -0.05 -0.29 -0.43 -0.55 8.43 7.12 1nwbA3 GLY 94 HA2 -0.00 0.11 0.51 -0.51 4.01 4.12 1nwbA3 GLY 94 HA3 0.22 0.17 0.76 -0.51 4.01 4.65 1nwbA3 GLY 95 H -0.38 0.29 0.12 -0.55 8.43 7.91 1nwbA3 GLY 95 HA2 -0.59 0.26 0.73 -0.51 4.01 3.90 1nwbA3 GLY 95 HA3 -0.55 -0.07 0.33 -0.51 4.01 3.21 1nwbA3 PHE 96 H -1.14 0.22 0.18 -0.55 8.34 7.05 1nwbA3 PHE 96 HA -0.21 0.12 0.98 -0.75 4.62 4.76 1nwbA3 PHE 96 HB2 0.09 0.11 -0.21 -0.04 3.15 3.10 1nwbA3 PHE 96 HB3 0.17 0.03 -0.04 -0.04 3.06 3.17 1nwbA3 PHE 96 HD2 0.03 -0.02 -0.10 -0.04 7.28 7.15 1nwbA3 PHE 96 HE2 -0.03 0.02 -0.01 -0.04 7.38 7.33 1nwbA3 PHE 96 HZ -0.04 0.02 -0.02 -0.04 7.32 7.24 1nwbA3 THR 97 H 0.23 0.36 0.14 -0.55 8.28 8.45 1nwbA3 THR 97 HA 0.19 0.05 0.66 -0.75 4.39 4.54 1nwbA3 THR 97 HB 0.06 0.16 -0.05 -0.04 4.32 4.45 1nwbA3 THR 97 HG23 0.08 -0.03 -0.08 -0.04 1.22 1.15 1nwbA3 ILE 98 H 0.16 0.21 0.22 -0.55 8.25 8.29 1nwbA3 ILE 98 HA 0.18 0.14 1.14 -0.75 4.18 4.88 1nwbA3 ILE 98 HB 0.20 0.07 0.22 -0.04 1.89 2.34 1nwbA3 ILE 98 HG12 0.27 -0.19 -0.12 -0.04 1.49 1.41 1nwbA3 ILE 98 HG13 0.41 0.12 0.13 -0.04 1.21 1.83 1nwbA3 ILE 98 HG23 0.19 0.04 -0.04 -0.04 0.93 1.07 1nwbA3 ILE 98 HD13 0.21 0.04 0.07 -0.04 0.88 1.15 1nwbA3 ARG 99 H 0.12 0.42 0.12 -0.55 8.46 8.58 1nwbA3 ARG 99 HA 0.08 0.20 1.02 -0.75 4.34 4.89 1nwbA3 ARG 99 HB2 0.07 -0.08 0.03 -0.04 1.90 1.89 1nwbA3 ARG 99 HB3 0.05 0.06 -0.04 -0.04 1.80 1.83 1nwbA3 ARG 99 HG2 0.06 0.14 -0.09 -0.04 1.67 1.74 1nwbA3 ARG 99 HG3 0.07 -0.08 -0.20 -0.04 1.67 1.42 1nwbA3 ARG 99 HD2 0.04 -0.00 -0.06 -0.04 3.22 3.16 1nwbA3 ARG 99 HD3 0.04 0.05 -0.03 -0.04 3.22 3.23 1nwbA3 ASN 100 H 0.08 0.16 0.04 -0.55 8.53 8.26 1nwbA3 ASN 100 HA 0.08 0.09 0.44 -0.75 4.76 4.61 1nwbA3 ASN 100 HB2 0.05 -0.03 0.15 -0.04 2.88 3.02 1nwbA3 ASN 100 HB3 0.05 0.05 0.04 -0.04 2.79 2.89 1nwbA3 ASN 100 HD21 0.08 0.04 0.04 -0.04 7.03 7.15 1nwbA3 ASN 100 HD22 0.10 0.04 0.02 -0.04 7.74 7.86 1nwbA3 PRO 101 HA 0.03 0.13 0.32 -0.51 4.44 4.41 1nwbA3 PRO 101 HB2 0.02 0.02 0.06 -0.04 2.28 2.34 1nwbA3 PRO 101 HB3 0.03 0.03 0.05 -0.04 2.02 2.08 1nwbA3 PRO 101 HG2 0.04 0.05 0.00 -0.04 2.03 2.09 1nwbA3 PRO 101 HG3 0.05 0.07 0.06 -0.04 2.03 2.18 1nwbA3 PRO 101 HD2 0.06 0.08 0.18 -0.04 3.68 3.96 1nwbA3 PRO 101 HD3 0.07 0.13 0.36 -0.04 3.65 4.18