============================================================================= 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 -4.927 4.808 2.344 -99.200 -91.000 PHE 10 1.000 -1.426 6.140 -2.440 -99.200 -91.000 PHE 46 1.000 8.562 15.811 -1.966 -99.200 -91.000 TYR 48 0.840 4.941 9.928 -1.124 -99.200 -91.000 PHE 52 1.000 7.996 -7.622 4.641 -99.200 -91.000 HIS 61 0.900 -7.374 7.582 6.819 -99.200 -91.000 PHE 63 1.000 -8.753 3.296 0.800 -99.200 -91.000 TYR 65 0.840 -4.806 -1.181 -2.895 -99.200 -91.000 PHE 75 1.000 2.191 16.219 9.558 -99.200 -91.000 TYR 79 0.840 3.622 16.514 1.898 -99.200 -91.000 TYR 87 0.840 7.177 0.511 -4.997 -99.200 -91.000 PHE 91 1.000 19.345 -5.931 -8.572 -99.200 -91.000 PHE 96 1.000 11.950 3.167 -4.302 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nwbA16 MET 1 H 0.00 0.00 0.04 -0.55 8.47 7.96 1nwbA16 MET 1 HA 0.00 -0.05 0.16 -0.75 4.52 3.88 1nwbA16 MET 1 HB2 0.00 -0.02 0.13 -0.04 2.15 2.22 1nwbA16 MET 1 HB3 0.00 -0.02 0.08 -0.04 2.03 2.05 1nwbA16 MET 1 HG2 0.00 0.01 -0.03 -0.04 2.63 2.57 1nwbA16 MET 1 HG3 0.00 -0.01 0.09 -0.04 2.56 2.60 1nwbA16 MET 1 HE3 0.00 -0.00 0.01 -0.04 2.10 2.08 1nwbA16 GLN 2 H 0.00 0.34 0.18 -0.55 8.47 8.44 1nwbA16 GLN 2 HA 0.00 0.04 0.36 -0.75 4.36 4.01 1nwbA16 GLN 2 HB2 0.00 -0.04 -0.43 -0.04 2.15 1.65 1nwbA16 GLN 2 HB3 0.00 0.10 0.01 -0.04 2.02 2.09 1nwbA16 GLN 2 HG2 0.01 -0.12 0.20 -0.04 2.40 2.45 1nwbA16 GLN 2 HG3 0.01 0.23 0.30 -0.04 2.39 2.89 1nwbA16 GLN 2 HE21 0.01 -0.04 0.08 -0.04 6.97 6.98 1nwbA16 GLN 2 HE22 0.01 -0.02 0.04 -0.04 7.69 7.68 1nwbA16 GLU 3 H 0.01 0.14 0.17 -0.55 8.60 8.37 1nwbA16 GLU 3 HA 0.00 0.23 0.92 -0.75 4.29 4.69 1nwbA16 GLU 3 HB2 0.01 0.01 0.03 -0.04 2.09 2.09 1nwbA16 GLU 3 HB3 0.01 0.02 0.01 -0.04 1.99 1.98 1nwbA16 GLU 3 HG2 0.01 0.01 0.04 -0.04 2.34 2.36 1nwbA16 GLU 3 HG3 0.01 -0.01 -0.04 -0.04 2.34 2.26 1nwbA16 GLN 4 H -0.00 0.21 0.06 -0.55 8.47 8.19 1nwbA16 GLN 4 HA -0.02 0.18 1.00 -0.75 4.36 4.77 1nwbA16 GLN 4 HB2 -0.02 -0.00 0.08 -0.04 2.15 2.17 1nwbA16 GLN 4 HB3 -0.05 0.04 -0.04 -0.04 2.02 1.92 1nwbA16 GLN 4 HG2 -0.02 0.01 -0.01 -0.04 2.40 2.33 1nwbA16 GLN 4 HG3 -0.02 0.05 -0.01 -0.04 2.39 2.37 1nwbA16 GLN 4 HE21 -0.00 -0.00 -0.12 -0.04 6.97 6.80 1nwbA16 GLN 4 HE22 -0.00 -0.01 -0.18 -0.04 7.69 7.46 1nwbA16 ALA 5 H -0.01 0.16 0.03 -0.55 8.40 8.04 1nwbA16 ALA 5 HA 0.03 0.01 0.38 -0.75 4.34 4.00 1nwbA16 ALA 5 HB3 0.09 0.02 0.09 -0.04 1.41 1.57 1nwbA16 GLN 6 H 0.07 0.12 0.14 -0.55 8.47 8.26 1nwbA16 GLN 6 HA -0.15 0.16 0.88 -0.75 4.36 4.49 1nwbA16 GLN 6 HB2 0.02 0.06 0.08 -0.04 2.15 2.27 1nwbA16 GLN 6 HB3 0.10 0.06 0.28 -0.04 2.02 2.43 1nwbA16 GLN 6 HG2 0.08 -0.06 0.29 -0.04 2.40 2.67 1nwbA16 GLN 6 HG3 -0.01 -0.04 0.17 -0.04 2.39 2.47 1nwbA16 GLN 6 HE21 0.03 -0.01 0.08 -0.04 6.97 7.03 1nwbA16 GLN 6 HE22 0.00 -0.02 -0.03 -0.04 7.69 7.61 1nwbA16 GLN 7 H 0.40 0.12 -0.21 -0.55 8.47 8.23 1nwbA16 GLN 7 HA 0.57 0.30 0.99 -0.75 4.36 5.47 1nwbA16 GLN 7 HB2 0.18 -0.10 0.05 -0.04 2.15 2.24 1nwbA16 GLN 7 HB3 0.23 -0.00 0.05 -0.04 2.02 2.26 1nwbA16 GLN 7 HG2 0.12 0.03 0.04 -0.04 2.40 2.54 1nwbA16 GLN 7 HG3 0.08 0.07 -0.02 -0.04 2.39 2.48 1nwbA16 GLN 7 HE21 0.10 -0.01 -0.06 -0.04 6.97 6.96 1nwbA16 GLN 7 HE22 0.01 -0.00 -0.02 -0.04 7.69 7.64 1nwbA16 PHE 8 H -0.19 0.31 -0.09 -0.55 8.34 7.80 1nwbA16 PHE 8 HA -0.39 0.15 0.95 -0.75 4.62 4.57 1nwbA16 PHE 8 HB2 -0.58 0.04 -0.04 -0.04 3.15 2.53 1nwbA16 PHE 8 HB3 -0.82 -0.06 -0.16 -0.04 3.06 1.97 1nwbA16 PHE 8 HD2 -0.23 0.00 -0.45 -0.04 7.28 6.56 1nwbA16 PHE 8 HE2 -0.22 0.01 -0.15 -0.04 7.38 6.99 1nwbA16 PHE 8 HZ -0.06 -0.06 -0.28 -0.04 7.32 6.88 1nwbA16 ILE 9 H -0.14 0.14 0.11 -0.55 8.25 7.81 1nwbA16 ILE 9 HA -0.17 0.10 0.54 -0.75 4.18 3.89 1nwbA16 ILE 9 HB -0.01 -0.03 0.14 -0.04 1.89 1.95 1nwbA16 ILE 9 HG12 0.07 -0.05 -0.04 -0.04 1.49 1.43 1nwbA16 ILE 9 HG13 0.03 0.03 0.02 -0.04 1.21 1.25 1nwbA16 ILE 9 HG23 0.03 0.00 -0.05 -0.04 0.93 0.87 1nwbA16 ILE 9 HD13 0.11 0.01 -0.03 -0.04 0.88 0.94 1nwbA16 PHE 10 H -0.03 0.24 0.16 -0.55 8.34 8.16 1nwbA16 PHE 10 HA -0.02 0.03 0.64 -0.75 4.62 4.52 1nwbA16 PHE 10 HB2 0.11 0.08 -0.44 -0.04 3.15 2.85 1nwbA16 PHE 10 HB3 -0.07 -0.03 -0.05 -0.04 3.06 2.87 1nwbA16 PHE 10 HD2 0.13 0.02 -0.05 -0.04 7.28 7.34 1nwbA16 PHE 10 HE2 -0.03 -0.03 -0.09 -0.04 7.38 7.19 1nwbA16 PHE 10 HZ -0.08 -0.06 -0.10 -0.04 7.32 7.04 1nwbA16 LYS 11 H -0.34 0.51 0.05 -0.55 8.42 8.09 1nwbA16 LYS 11 HA -0.09 0.06 0.81 -0.75 4.32 4.34 1nwbA16 LYS 11 HB2 -0.17 0.21 -0.13 -0.04 1.87 1.74 1nwbA16 LYS 11 HB3 -0.10 -0.10 -0.03 -0.04 1.79 1.52 1nwbA16 LYS 11 HG2 -0.06 -0.14 -0.16 -0.04 1.46 1.06 1nwbA16 LYS 11 HG3 -0.05 0.10 -0.07 -0.04 1.46 1.40 1nwbA16 LYS 11 HD2 -0.02 -0.01 -0.04 -0.04 1.69 1.57 1nwbA16 LYS 11 HD3 -0.02 0.00 -0.01 -0.04 1.68 1.60 1nwbA16 LYS 11 HE2 0.00 -0.06 -0.13 -0.04 2.99 2.76 1nwbA16 LYS 11 HE3 -0.01 0.03 -0.05 -0.04 2.99 2.92 1nwbA16 VAL 12 H -0.00 0.27 0.18 -0.55 8.24 8.14 1nwbA16 VAL 12 HA -0.15 0.17 1.02 -0.75 4.13 4.41 1nwbA16 VAL 12 HB 0.12 0.04 -0.17 -0.04 2.12 2.08 1nwbA16 VAL 12 HG13 0.02 0.01 -0.09 -0.04 0.97 0.87 1nwbA16 VAL 12 HG23 0.07 0.00 0.05 -0.04 0.95 1.03 1nwbA16 THR 13 H -0.01 0.33 0.18 -0.55 8.28 8.23 1nwbA16 THR 13 HA 0.00 0.12 0.46 -0.75 4.39 4.23 1nwbA16 THR 13 HB 0.02 -0.05 0.14 -0.04 4.32 4.39 1nwbA16 THR 13 HG23 0.00 0.05 -0.01 -0.04 1.22 1.22 1nwbA16 ASP 14 H 0.01 0.21 0.23 -0.55 8.40 8.30 1nwbA16 ASP 14 HA -0.02 0.12 0.41 -0.75 4.63 4.39 1nwbA16 ASP 14 HB2 0.01 -0.01 0.18 -0.04 2.71 2.85 1nwbA16 ASP 14 HB3 0.00 0.05 -0.02 -0.04 2.70 2.70 1nwbA16 LYS 15 H 0.02 0.02 -0.36 -0.55 8.42 7.53 1nwbA16 LYS 15 HA 0.02 0.10 0.40 -0.75 4.32 4.09 1nwbA16 LYS 15 HB2 0.03 -0.10 0.09 -0.04 1.87 1.84 1nwbA16 LYS 15 HB3 0.05 0.29 0.02 -0.04 1.79 2.12 1nwbA16 LYS 15 HG2 0.03 0.01 0.06 -0.04 1.46 1.52 1nwbA16 LYS 15 HG3 0.02 -0.02 0.03 -0.04 1.46 1.44 1nwbA16 LYS 15 HD2 0.01 -0.03 0.02 -0.04 1.69 1.65 1nwbA16 LYS 15 HD3 0.02 0.11 0.10 -0.04 1.68 1.86 1nwbA16 LYS 15 HE2 0.00 0.00 0.11 -0.04 2.99 3.07 1nwbA16 LYS 15 HE3 0.01 0.01 0.04 -0.04 2.99 3.01 1nwbA16 ALA 16 H 0.03 0.19 -0.20 -0.55 8.40 7.87 1nwbA16 ALA 16 HA 0.11 0.11 0.45 -0.75 4.34 4.25 1nwbA16 ALA 16 HB3 0.02 -0.02 0.14 -0.04 1.41 1.51 1nwbA16 VAL 17 H -0.10 0.42 -0.06 -0.55 8.24 7.95 1nwbA16 VAL 17 HA -0.25 0.06 0.32 -0.75 4.13 3.50 1nwbA16 VAL 17 HB -0.20 0.04 0.10 -0.04 2.12 2.02 1nwbA16 VAL 17 HG13 -0.15 0.00 -0.13 -0.04 0.97 0.66 1nwbA16 VAL 17 HG23 -1.12 0.00 -0.02 -0.04 0.95 -0.23 1nwbA16 GLU 18 H -0.04 0.73 -0.20 -0.55 8.60 8.54 1nwbA16 GLU 18 HA -0.02 -0.01 0.40 -0.75 4.29 3.90 1nwbA16 GLU 18 HB2 0.00 0.09 0.20 -0.04 2.09 2.34 1nwbA16 GLU 18 HB3 0.00 -0.05 -0.01 -0.04 1.99 1.89 1nwbA16 GLU 18 HG2 -0.01 -0.04 0.06 -0.04 2.34 2.31 1nwbA16 GLU 18 HG3 -0.02 0.02 0.11 -0.04 2.34 2.42 1nwbA16 GLU 19 H 0.02 0.49 -0.38 -0.55 8.60 8.19 1nwbA16 GLU 19 HA 0.06 -0.02 0.33 -0.75 4.29 3.91 1nwbA16 GLU 19 HB2 0.18 0.12 0.17 -0.04 2.09 2.51 1nwbA16 GLU 19 HB3 0.02 0.18 0.12 -0.04 1.99 2.27 1nwbA16 GLU 19 HG2 0.45 -0.03 -0.04 -0.04 2.34 2.68 1nwbA16 GLU 19 HG3 0.14 -0.07 -0.09 -0.04 2.34 2.27 1nwbA16 ILE 20 H -0.02 0.48 -0.54 -0.55 8.25 7.62 1nwbA16 ILE 20 HA 0.04 0.02 0.55 -0.75 4.18 4.03 1nwbA16 ILE 20 HB -0.04 0.25 0.16 -0.04 1.89 2.22 1nwbA16 ILE 20 HG12 -0.01 -0.00 -0.04 -0.04 1.49 1.40 1nwbA16 ILE 20 HG13 0.01 -0.08 -0.09 -0.04 1.21 1.01 1nwbA16 ILE 20 HG23 0.03 -0.03 -0.09 -0.04 0.93 0.80 1nwbA16 ILE 20 HD13 -0.09 -0.04 -0.02 -0.04 0.88 0.69 1nwbA16 LYS 21 H -0.01 0.33 0.05 -0.55 8.42 8.24 1nwbA16 LYS 21 HA -0.00 0.04 0.38 -0.75 4.32 3.98 1nwbA16 LYS 21 HB2 -0.00 0.11 0.20 -0.04 1.87 2.14 1nwbA16 LYS 21 HB3 -0.00 -0.02 0.08 -0.04 1.79 1.80 1nwbA16 LYS 21 HG2 -0.01 0.03 0.03 -0.04 1.46 1.46 1nwbA16 LYS 21 HG3 -0.03 0.10 0.06 -0.04 1.46 1.56 1nwbA16 LYS 21 HD2 -0.02 -0.08 -0.01 -0.04 1.69 1.54 1nwbA16 LYS 21 HD3 -0.01 -0.00 0.03 -0.04 1.68 1.66 1nwbA16 LYS 21 HE2 0.00 0.09 0.02 -0.04 2.99 3.07 1nwbA16 LYS 21 HE3 -0.01 -0.08 -0.01 -0.04 2.99 2.85 1nwbA16 LYS 22 H 0.01 0.48 -0.37 -0.55 8.42 8.00 1nwbA16 LYS 22 HA 0.00 0.06 0.56 -0.75 4.32 4.19 1nwbA16 LYS 22 HB2 0.02 0.07 0.06 -0.04 1.87 1.98 1nwbA16 LYS 22 HB3 0.03 0.06 -0.03 -0.04 1.79 1.81 1nwbA16 LYS 22 HG2 0.01 -0.02 0.03 -0.04 1.46 1.44 1nwbA16 LYS 22 HG3 0.01 -0.03 -0.03 -0.04 1.46 1.37 1nwbA16 LYS 22 HD2 0.02 0.04 -0.03 -0.04 1.69 1.68 1nwbA16 LYS 22 HD3 0.01 0.01 -0.03 -0.04 1.68 1.62 1nwbA16 LYS 22 HE2 0.00 -0.02 -0.03 -0.04 2.99 2.90 1nwbA16 LYS 22 HE3 0.01 -0.02 -0.05 -0.04 2.99 2.89 1nwbA16 VAL 23 H 0.04 0.49 -0.00 -0.55 8.24 8.22 1nwbA16 VAL 23 HA 0.06 0.03 0.41 -0.75 4.13 3.88 1nwbA16 VAL 23 HB 0.10 0.07 0.31 -0.04 2.12 2.56 1nwbA16 VAL 23 HG13 0.27 -0.03 -0.14 -0.04 0.97 1.04 1nwbA16 VAL 23 HG23 0.15 -0.02 0.06 -0.04 0.95 1.10 1nwbA16 ALA 24 H -0.00 1.04 -0.15 -0.55 8.40 8.74 1nwbA16 ALA 24 HA -0.14 0.03 0.49 -0.75 4.34 3.97 1nwbA16 ALA 24 HB3 -0.03 0.08 -0.00 -0.04 1.41 1.42 1nwbA16 GLN 25 H -0.02 0.50 -0.19 -0.55 8.47 8.21 1nwbA16 GLN 25 HA -0.02 0.00 0.43 -0.75 4.36 4.02 1nwbA16 GLN 25 HB2 -0.01 0.11 0.44 -0.04 2.15 2.66 1nwbA16 GLN 25 HB3 -0.01 -0.05 0.04 -0.04 2.02 1.96 1nwbA16 GLN 25 HG2 -0.01 -0.05 0.12 -0.04 2.40 2.42 1nwbA16 GLN 25 HG3 -0.01 0.05 0.08 -0.04 2.39 2.47 1nwbA16 GLN 25 HE21 -0.01 0.01 0.04 -0.04 6.97 6.96 1nwbA16 GLN 25 HE22 -0.01 -0.04 0.01 -0.04 7.69 7.61 1nwbA16 GLU 26 H -0.03 0.59 -0.22 -0.55 8.60 8.40 1nwbA16 GLU 26 HA -0.02 0.03 0.45 -0.75 4.29 3.99 1nwbA16 GLU 26 HB2 -0.01 0.04 0.11 -0.04 2.09 2.20 1nwbA16 GLU 26 HB3 -0.02 0.08 0.02 -0.04 1.99 2.03 1nwbA16 GLU 26 HG2 -0.01 -0.00 0.17 -0.04 2.34 2.45 1nwbA16 GLU 26 HG3 -0.01 -0.05 0.06 -0.04 2.34 2.31 1nwbA16 ASN 27 H -0.09 0.36 -0.74 -0.55 8.53 7.52 1nwbA16 ASN 27 HA -0.10 0.15 0.89 -0.75 4.76 4.94 1nwbA16 ASN 27 HB2 -0.23 -0.04 0.14 -0.04 2.88 2.72 1nwbA16 ASN 27 HB3 -0.25 -0.08 0.12 -0.04 2.79 2.54 1nwbA16 ASN 27 HD21 -0.17 -0.06 -0.07 -0.04 7.03 6.69 1nwbA16 ASN 27 HD22 -0.14 0.09 -0.12 -0.04 7.74 7.53 1nwbA16 ASN 28 H -0.05 0.33 -0.18 -0.55 8.53 8.09 1nwbA16 ASN 28 HA -0.03 0.03 0.34 -0.75 4.76 4.34 1nwbA16 ASN 28 HB2 -0.03 -0.01 -0.28 -0.04 2.88 2.51 1nwbA16 ASN 28 HB3 -0.03 0.02 0.21 -0.04 2.79 2.95 1nwbA16 ASN 28 HD21 -0.02 -0.00 0.03 -0.04 7.03 6.99 1nwbA16 ASN 28 HD22 -0.01 -0.06 0.02 -0.04 7.74 7.65 1nwbA16 ILE 29 H -0.06 0.38 -0.22 -0.55 8.25 7.80 1nwbA16 ILE 29 HA -0.04 0.18 0.81 -0.75 4.18 4.37 1nwbA16 ILE 29 HB -0.08 -0.07 -0.01 -0.04 1.89 1.69 1nwbA16 ILE 29 HG12 -0.09 0.04 -0.10 -0.04 1.49 1.30 1nwbA16 ILE 29 HG13 -0.12 0.14 -0.38 -0.04 1.21 0.81 1nwbA16 ILE 29 HG23 -0.03 -0.04 -0.18 -0.04 0.93 0.63 1nwbA16 ILE 29 HD13 -0.25 -0.02 -0.04 -0.04 0.88 0.54 1nwbA16 GLU 30 H -0.01 0.15 0.12 -0.55 8.60 8.31 1nwbA16 GLU 30 HA -0.00 0.24 0.91 -0.75 4.29 4.69 1nwbA16 GLU 30 HB2 -0.00 0.00 0.03 -0.04 2.09 2.08 1nwbA16 GLU 30 HB3 0.00 0.00 0.07 -0.04 1.99 2.02 1nwbA16 GLU 30 HG2 0.00 0.00 0.10 -0.04 2.34 2.40 1nwbA16 GLU 30 HG3 -0.00 0.06 -0.05 -0.04 2.34 2.30 1nwbA16 ASN 31 H 0.00 -0.02 -0.17 -0.55 8.53 7.80 1nwbA16 ASN 31 HA 0.03 0.31 0.67 -0.75 4.76 5.01 1nwbA16 ASN 31 HB2 0.03 -0.04 0.13 -0.04 2.88 2.96 1nwbA16 ASN 31 HB3 0.02 0.11 0.00 -0.04 2.79 2.89 1nwbA16 ASN 31 HD21 0.02 -0.01 0.08 -0.04 7.03 7.08 1nwbA16 ASN 31 HD22 0.01 0.02 0.02 -0.04 7.74 7.76 1nwbA16 PRO 32 HA 0.04 0.08 0.53 -0.51 4.44 4.58 1nwbA16 PRO 32 HB2 0.06 -0.00 -0.04 -0.04 2.28 2.25 1nwbA16 PRO 32 HB3 0.00 0.05 -0.01 -0.04 2.02 2.02 1nwbA16 PRO 32 HG2 0.03 -0.02 -0.01 -0.04 2.03 1.99 1nwbA16 PRO 32 HG3 0.00 0.11 -0.11 -0.04 2.03 2.00 1nwbA16 PRO 32 HD2 0.04 0.12 0.04 -0.04 3.68 3.84 1nwbA16 PRO 32 HD3 0.01 0.11 -0.35 -0.04 3.65 3.38 1nwbA16 ILE 33 H 0.09 0.22 0.12 -0.55 8.25 8.12 1nwbA16 ILE 33 HA 0.11 0.30 0.67 -0.75 4.18 4.51 1nwbA16 ILE 33 HB 0.08 0.02 0.09 -0.04 1.89 2.03 1nwbA16 ILE 33 HG12 0.09 -0.03 -0.15 -0.04 1.49 1.36 1nwbA16 ILE 33 HG13 0.08 0.02 -0.48 -0.04 1.21 0.78 1nwbA16 ILE 33 HG23 0.08 -0.01 -0.29 -0.04 0.93 0.67 1nwbA16 ILE 33 HD13 0.05 0.00 -0.00 -0.04 0.88 0.89 1nwbA16 LEU 34 H 0.11 0.51 0.11 -0.55 8.37 8.55 1nwbA16 LEU 34 HA 0.08 0.19 0.66 -0.75 4.35 4.53 1nwbA16 LEU 34 HB2 0.07 0.10 -0.00 -0.04 1.64 1.76 1nwbA16 LEU 34 HB3 0.04 0.03 -0.12 -0.04 1.64 1.55 1nwbA16 LEU 34 HG 0.05 -0.21 -0.28 -0.04 1.64 1.16 1nwbA16 LEU 34 HD13 0.23 -0.00 -0.28 -0.04 0.93 0.84 1nwbA16 LEU 34 HD23 0.03 0.02 -0.24 -0.04 0.89 0.66 1nwbA16 ARG 35 H 0.02 0.24 0.19 -0.55 8.46 8.36 1nwbA16 ARG 35 HA -0.01 0.31 0.98 -0.75 4.34 4.86 1nwbA16 ARG 35 HB2 -0.01 -0.02 -0.12 -0.04 1.90 1.71 1nwbA16 ARG 35 HB3 -0.01 0.04 0.04 -0.04 1.80 1.84 1nwbA16 ARG 35 HG2 -0.03 0.01 -0.53 -0.04 1.67 1.08 1nwbA16 ARG 35 HG3 -0.07 -0.07 -0.23 -0.04 1.67 1.25 1nwbA16 ARG 35 HD2 -0.04 -0.10 -0.14 -0.04 3.22 2.91 1nwbA16 ARG 35 HD3 -0.02 0.01 -0.13 -0.04 3.22 3.04 1nwbA16 ILE 36 H -0.11 0.46 0.29 -0.55 8.25 8.34 1nwbA16 ILE 36 HA 0.04 0.33 0.94 -0.75 4.18 4.74 1nwbA16 ILE 36 HB -0.18 0.06 0.06 -0.04 1.89 1.79 1nwbA16 ILE 36 HG12 0.14 -0.03 -0.13 -0.04 1.49 1.43 1nwbA16 ILE 36 HG13 0.11 0.13 -0.22 -0.04 1.21 1.19 1nwbA16 ILE 36 HG23 -0.28 -0.02 -0.16 -0.04 0.93 0.43 1nwbA16 ILE 36 HD13 0.06 -0.01 -0.26 -0.04 0.88 0.63 1nwbA16 ARG 37 H 0.09 0.41 0.11 -0.55 8.46 8.51 1nwbA16 ARG 37 HA 0.09 0.13 0.97 -0.75 4.34 4.76 1nwbA16 ARG 37 HB2 -0.00 -0.02 -0.12 -0.04 1.90 1.71 1nwbA16 ARG 37 HB3 -0.02 0.13 -0.12 -0.04 1.80 1.75 1nwbA16 ARG 37 HG2 0.01 -0.08 0.15 -0.04 1.67 1.71 1nwbA16 ARG 37 HG3 -0.02 -0.04 -0.01 -0.04 1.67 1.56 1nwbA16 ARG 37 HD2 -0.06 0.26 0.03 -0.04 3.22 3.41 1nwbA16 ARG 37 HD3 -0.05 -0.03 0.05 -0.04 3.22 3.15 1nwbA16 VAL 38 H -0.02 0.08 0.10 -0.55 8.24 7.84 1nwbA16 VAL 38 HA -0.67 0.14 0.52 -0.75 4.13 3.36 1nwbA16 VAL 38 HB -0.21 -0.02 0.06 -0.04 2.12 1.91 1nwbA16 VAL 38 HG13 -0.38 0.03 -0.13 -0.04 0.97 0.44 1nwbA16 VAL 38 HG23 -0.03 -0.01 -0.03 -0.04 0.95 0.84 1nwbA16 VAL 39 H -0.42 0.49 0.20 -0.55 8.24 7.97 1nwbA16 VAL 39 HA -0.20 0.21 0.91 -0.75 4.13 4.30 1nwbA16 VAL 39 HB -0.19 0.06 0.12 -0.04 2.12 2.07 1nwbA16 VAL 39 HG13 -0.23 -0.01 -0.24 -0.04 0.97 0.45 1nwbA16 VAL 39 HG23 -0.09 0.02 -0.21 -0.04 0.95 0.63 1nwbA16 PRO 40 HA -0.29 0.09 0.48 -0.51 4.44 4.21 1nwbA16 PRO 40 HB2 -0.16 0.02 0.09 -0.04 2.28 2.20 1nwbA16 PRO 40 HB3 -0.23 0.05 0.06 -0.04 2.02 1.86 1nwbA16 PRO 40 HG2 -0.13 0.02 0.12 -0.04 2.03 1.99 1nwbA16 PRO 40 HG3 -0.16 0.04 0.06 -0.04 2.03 1.93 1nwbA16 PRO 40 HD2 -0.16 0.08 0.15 -0.04 3.68 3.71 1nwbA16 PRO 40 HD3 -0.19 0.21 0.13 -0.04 3.65 3.75 1nwbA16 GLY 41 H -0.18 0.22 0.21 -0.55 8.43 8.13 1nwbA16 GLY 41 HA2 -0.10 0.11 0.30 -0.51 4.01 3.80 1nwbA16 GLY 41 HA3 -0.16 0.13 0.48 -0.51 4.01 3.94 1nwbA16 GLY 42 H -0.07 0.24 0.14 -0.55 8.43 8.19 1nwbA16 GLY 42 HA2 0.02 0.07 0.34 -0.51 4.01 3.93 1nwbA16 GLY 42 HA3 0.00 0.05 0.95 -0.51 4.01 4.51 1nwbA16 CYS 43 H 0.07 0.16 0.22 -0.55 8.50 8.41 1nwbA16 CYS 43 HA 0.03 0.13 0.47 -0.75 4.58 4.45 1nwbA16 CYS 43 HB2 0.06 -0.04 0.24 -0.04 2.97 3.19 1nwbA16 CYS 43 HB3 0.04 0.07 0.02 -0.04 2.97 3.06 1nwbA16 SER 44 H 0.06 -0.07 0.02 -0.55 8.46 7.93 1nwbA16 SER 44 HA 0.05 0.23 0.69 -0.75 4.49 4.70 1nwbA16 SER 44 HB2 0.08 -0.08 0.10 -0.04 3.95 4.01 1nwbA16 SER 44 HB3 0.12 0.05 -0.13 -0.04 3.93 3.92 1nwbA16 GLY 45 H 0.07 -0.17 -0.10 -0.55 8.43 7.67 1nwbA16 GLY 45 HA2 -0.04 -0.05 -0.02 -0.51 4.01 3.38 1nwbA16 GLY 45 HA3 -0.00 0.26 0.78 -0.51 4.01 4.54 1nwbA16 PHE 46 H 0.08 -0.01 0.25 -0.55 8.34 8.10 1nwbA16 PHE 46 HA -0.13 0.14 0.42 -0.75 4.62 4.30 1nwbA16 PHE 46 HB2 0.02 -0.05 -0.56 -0.04 3.15 2.52 1nwbA16 PHE 46 HB3 0.07 -0.03 0.13 -0.04 3.06 3.18 1nwbA16 PHE 46 HD2 -0.01 -0.00 -0.01 -0.04 7.28 7.21 1nwbA16 PHE 46 HE2 0.08 -0.02 -0.00 -0.04 7.38 7.39 1nwbA16 PHE 46 HZ 0.17 -0.02 -0.00 -0.04 7.32 7.43 1nwbA16 GLN 47 H -0.05 0.34 0.34 -0.55 8.47 8.55 1nwbA16 GLN 47 HA 0.29 0.16 0.82 -0.75 4.36 4.88 1nwbA16 GLN 47 HB2 0.31 -0.07 -0.08 -0.04 2.15 2.28 1nwbA16 GLN 47 HB3 0.16 -0.09 0.03 -0.04 2.02 2.08 1nwbA16 GLN 47 HG2 -0.15 -0.10 -0.09 -0.04 2.40 2.02 1nwbA16 GLN 47 HG3 -0.18 0.20 0.01 -0.04 2.39 2.38 1nwbA16 GLN 47 HE21 -1.20 -0.02 -0.25 -0.04 6.97 5.46 1nwbA16 GLN 47 HE22 -1.44 0.01 -0.22 -0.04 7.69 5.99 1nwbA16 TYR 48 H 0.57 0.11 0.07 -0.55 8.29 8.49 1nwbA16 TYR 48 HA 0.07 0.24 1.06 -0.75 4.56 5.18 1nwbA16 TYR 48 HB2 0.21 -0.09 0.09 -0.04 3.06 3.22 1nwbA16 TYR 48 HB3 0.09 0.05 -0.07 -0.04 2.98 3.02 1nwbA16 TYR 48 HD2 0.12 -0.13 -0.36 -0.04 7.15 6.74 1nwbA16 TYR 48 HE2 0.16 0.02 -0.11 -0.04 6.85 6.87 1nwbA16 ALA 49 H 0.11 0.17 0.08 -0.55 8.40 8.21 1nwbA16 ALA 49 HA 0.65 0.11 0.64 -0.75 4.34 4.98 1nwbA16 ALA 49 HB3 0.20 0.02 -0.01 -0.04 1.41 1.57 1nwbA16 MET 50 H 0.21 0.16 0.16 -0.55 8.47 8.46 1nwbA16 MET 50 HA 0.03 0.47 1.04 -0.75 4.52 5.31 1nwbA16 MET 50 HB2 -0.03 -0.10 -0.05 -0.04 2.15 1.94 1nwbA16 MET 50 HB3 -0.08 0.04 -0.18 -0.04 2.03 1.77 1nwbA16 MET 50 HG2 -0.07 -0.03 0.04 -0.04 2.63 2.52 1nwbA16 MET 50 HG3 -0.16 0.01 -0.16 -0.04 2.56 2.21 1nwbA16 MET 50 HE3 -0.38 -0.02 -0.10 -0.04 2.10 1.55 1nwbA16 GLY 51 H 0.00 0.15 0.15 -0.55 8.43 8.18 1nwbA16 GLY 51 HA2 -0.09 0.05 0.44 -0.51 4.01 3.89 1nwbA16 GLY 51 HA3 -0.15 0.10 0.29 -0.51 4.01 3.75 1nwbA16 PHE 52 H -0.19 0.15 0.07 -0.55 8.34 7.82 1nwbA16 PHE 52 HA 0.02 0.15 0.44 -0.75 4.62 4.48 1nwbA16 PHE 52 HB2 0.02 0.11 -0.04 -0.04 3.15 3.20 1nwbA16 PHE 52 HB3 0.02 -0.06 -0.01 -0.04 3.06 2.97 1nwbA16 PHE 52 HD2 0.02 0.00 -0.07 -0.04 7.28 7.19 1nwbA16 PHE 52 HE2 0.02 0.01 0.00 -0.04 7.38 7.38 1nwbA16 PHE 52 HZ 0.02 0.02 0.01 -0.04 7.32 7.32 1nwbA16 ASP 53 H 0.10 0.24 0.23 -0.55 8.40 8.42 1nwbA16 ASP 53 HA 0.02 0.21 0.84 -0.75 4.63 4.95 1nwbA16 ASP 53 HB2 0.01 0.04 0.05 -0.04 2.71 2.77 1nwbA16 ASP 53 HB3 0.03 0.07 0.01 -0.04 2.70 2.77 1nwbA16 ASP 54 H 0.04 0.10 0.12 -0.55 8.40 8.12 1nwbA16 ASP 54 HA 0.07 0.06 0.33 -0.75 4.63 4.33 1nwbA16 ASP 54 HB2 0.03 0.03 -0.01 -0.04 2.71 2.72 1nwbA16 ASP 54 HB3 0.03 0.00 0.13 -0.04 2.70 2.82 1nwbA16 THR 55 H 0.04 0.16 -0.17 -0.55 8.28 7.76 1nwbA16 THR 55 HA 0.05 0.13 0.34 -0.75 4.39 4.15 1nwbA16 THR 55 HB 0.03 0.19 -0.30 -0.04 4.32 4.21 1nwbA16 THR 55 HG23 0.02 -0.01 -0.19 -0.04 1.22 1.00 1nwbA16 VAL 56 H 0.04 0.14 0.11 -0.55 8.24 7.97 1nwbA16 VAL 56 HA 0.03 0.05 0.49 -0.75 4.13 3.95 1nwbA16 VAL 56 HB 0.05 0.00 0.07 -0.04 2.12 2.20 1nwbA16 VAL 56 HG13 0.03 0.08 -0.10 -0.04 0.97 0.94 1nwbA16 VAL 56 HG23 0.05 -0.02 -0.00 -0.04 0.95 0.94 1nwbA16 GLU 57 H 0.01 0.03 0.10 -0.55 8.60 8.20 1nwbA16 GLU 57 HA 0.00 0.22 0.52 -0.75 4.29 4.27 1nwbA16 GLU 57 HB2 -0.01 -0.10 -0.14 -0.04 2.09 1.80 1nwbA16 GLU 57 HB3 -0.01 0.02 0.05 -0.04 1.99 2.01 1nwbA16 GLU 57 HG2 -0.00 0.10 -0.06 -0.04 2.34 2.33 1nwbA16 GLU 57 HG3 -0.00 -0.04 0.02 -0.04 2.34 2.28 1nwbA16 GLU 58 H -0.00 0.17 0.06 -0.55 8.60 8.29 1nwbA16 GLU 58 HA 0.00 0.20 0.56 -0.75 4.29 4.30 1nwbA16 GLU 58 HB2 -0.00 -0.01 0.11 -0.04 2.09 2.15 1nwbA16 GLU 58 HB3 -0.00 0.02 0.11 -0.04 1.99 2.07 1nwbA16 GLU 58 HG2 -0.00 -0.00 0.08 -0.04 2.34 2.38 1nwbA16 GLU 58 HG3 0.00 0.03 0.11 -0.04 2.34 2.45 1nwbA16 GLY 59 H -0.01 -0.05 -0.97 -0.55 8.43 6.86 1nwbA16 GLY 59 HA2 -0.03 0.13 0.25 -0.51 4.01 3.84 1nwbA16 GLY 59 HA3 -0.02 0.07 0.37 -0.51 4.01 3.91 1nwbA16 ASP 60 H -0.02 0.31 0.03 -0.55 8.40 8.18 1nwbA16 ASP 60 HA -0.04 0.23 0.98 -0.75 4.63 5.05 1nwbA16 ASP 60 HB2 -0.00 -0.18 -0.01 -0.04 2.71 2.48 1nwbA16 ASP 60 HB3 0.01 0.06 -0.10 -0.04 2.70 2.64 1nwbA16 HIS 61 H 0.00 0.24 0.06 -0.55 8.41 8.17 1nwbA16 HIS 61 HA 0.11 0.08 0.39 -0.75 4.63 4.45 1nwbA16 HIS 61 HB2 -0.25 0.17 0.17 -0.04 3.26 3.32 1nwbA16 HIS 61 HB3 -0.19 -0.03 0.05 -0.04 3.20 2.99 1nwbA16 HIS 61 HD2 -0.03 -0.01 -0.01 -0.04 6.97 6.87 1nwbA16 HIS 61 HE1 0.10 -0.08 -0.30 -0.04 7.75 7.42 1nwbA16 VAL 62 H 0.18 0.31 0.48 -0.55 8.24 8.67 1nwbA16 VAL 62 HA 0.32 0.27 0.96 -0.75 4.13 4.93 1nwbA16 VAL 62 HB 0.12 -0.03 0.11 -0.04 2.12 2.28 1nwbA16 VAL 62 HG13 0.12 -0.00 0.09 -0.04 0.97 1.14 1nwbA16 VAL 62 HG23 0.14 0.04 0.01 -0.04 0.95 1.10 1nwbA16 PHE 63 H 0.46 0.65 0.43 -0.55 8.34 9.32 1nwbA16 PHE 63 HA -0.05 0.20 1.04 -0.75 4.62 5.06 1nwbA16 PHE 63 HB2 -0.25 0.03 -0.00 -0.04 3.15 2.89 1nwbA16 PHE 63 HB3 -0.35 -0.04 -0.12 -0.04 3.06 2.51 1nwbA16 PHE 63 HD2 -0.40 0.10 -0.00 -0.04 7.28 6.94 1nwbA16 PHE 63 HE2 -0.24 -0.17 -0.04 -0.04 7.38 6.89 1nwbA16 PHE 63 HZ -0.22 -0.11 -0.37 -0.04 7.32 6.58 1nwbA16 GLU 64 H -0.42 0.15 0.19 -0.55 8.60 7.98 1nwbA16 GLU 64 HA 0.01 0.20 0.98 -0.75 4.29 4.72 1nwbA16 GLU 64 HB2 -0.19 -0.04 0.19 -0.04 2.09 2.01 1nwbA16 GLU 64 HB3 -0.06 0.06 0.08 -0.04 1.99 2.03 1nwbA16 GLU 64 HG2 -0.01 0.05 -0.06 -0.04 2.34 2.28 1nwbA16 GLU 64 HG3 -0.08 -0.04 -0.03 -0.04 2.34 2.15 1nwbA16 TYR 65 H 0.15 0.76 0.30 -0.55 8.29 8.95 1nwbA16 TYR 65 HA -0.01 0.19 0.84 -0.75 4.56 4.82 1nwbA16 TYR 65 HB2 0.06 0.24 -0.19 -0.04 3.06 3.12 1nwbA16 TYR 65 HB3 0.04 -0.15 0.04 -0.04 2.98 2.86 1nwbA16 TYR 65 HD2 0.08 -0.02 -0.11 -0.04 7.15 7.06 1nwbA16 TYR 65 HE2 0.15 0.01 -0.05 -0.04 6.85 6.91 1nwbA16 ASP 66 H 0.28 0.15 0.10 -0.55 8.40 8.38 1nwbA16 ASP 66 HA 0.06 0.12 0.44 -0.75 4.63 4.50 1nwbA16 ASP 66 HB2 0.08 -0.00 0.16 -0.04 2.71 2.91 1nwbA16 ASP 66 HB3 0.05 -0.02 0.22 -0.04 2.70 2.91 1nwbA16 GLY 67 H 0.05 0.73 0.37 -0.55 8.43 9.04 1nwbA16 GLY 67 HA2 0.03 0.01 0.35 -0.51 4.01 3.90 1nwbA16 GLY 67 HA3 0.03 0.08 0.50 -0.51 4.01 4.11 1nwbA16 VAL 68 H 0.11 -0.14 -1.01 -0.55 8.24 6.64 1nwbA16 VAL 68 HA 0.06 0.25 0.79 -0.75 4.13 4.48 1nwbA16 VAL 68 HB 0.05 -0.16 -0.12 -0.04 2.12 1.85 1nwbA16 VAL 68 HG13 0.05 0.03 -0.00 -0.04 0.97 1.00 1nwbA16 VAL 68 HG23 0.01 0.03 -0.21 -0.04 0.95 0.74 1nwbA16 LYS 69 H 0.11 0.51 0.18 -0.55 8.42 8.66 1nwbA16 LYS 69 HA 0.20 0.26 1.07 -0.75 4.32 5.09 1nwbA16 LYS 69 HB2 0.09 -0.03 -0.21 -0.04 1.87 1.67 1nwbA16 LYS 69 HB3 0.12 -0.07 -0.14 -0.04 1.79 1.66 1nwbA16 LYS 69 HG2 0.13 0.19 0.11 -0.04 1.46 1.85 1nwbA16 LYS 69 HG3 0.08 -0.01 -0.10 -0.04 1.46 1.39 1nwbA16 LYS 69 HD2 0.07 -0.00 -0.09 -0.04 1.69 1.62 1nwbA16 LYS 69 HD3 0.09 -0.04 -0.06 -0.04 1.68 1.62 1nwbA16 LYS 69 HE2 0.06 -0.03 -0.05 -0.04 2.99 2.93 1nwbA16 LYS 69 HE3 0.06 0.02 -0.10 -0.04 2.99 2.92 1nwbA16 VAL 70 H 0.28 0.46 0.36 -0.55 8.24 8.80 1nwbA16 VAL 70 HA 0.19 0.17 0.85 -0.75 4.13 4.59 1nwbA16 VAL 70 HB 0.57 -0.05 -0.07 -0.04 2.12 2.54 1nwbA16 VAL 70 HG13 0.35 0.02 -0.08 -0.04 0.97 1.22 1nwbA16 VAL 70 HG23 0.22 -0.03 -0.21 -0.04 0.95 0.88 1nwbA16 VAL 71 H 0.10 0.69 0.40 -0.55 8.24 8.88 1nwbA16 VAL 71 HA 0.06 0.48 0.79 -0.75 4.13 4.71 1nwbA16 VAL 71 HB -0.00 -0.07 -0.25 -0.04 2.12 1.76 1nwbA16 VAL 71 HG13 0.10 -0.01 -0.47 -0.04 0.97 0.55 1nwbA16 VAL 71 HG23 -0.02 -0.02 -0.35 -0.04 0.95 0.53 1nwbA16 ILE 72 H -0.45 0.33 0.10 -0.55 8.25 7.69 1nwbA16 ILE 72 HA -0.30 0.03 0.81 -0.75 4.18 3.96 1nwbA16 ILE 72 HB -1.31 0.01 0.01 -0.04 1.89 0.55 1nwbA16 ILE 72 HG12 -0.47 0.07 0.02 -0.04 1.49 1.07 1nwbA16 ILE 72 HG13 -0.92 -0.06 -0.60 -0.04 1.21 -0.41 1nwbA16 ILE 72 HG23 -0.41 0.10 -0.13 -0.04 0.93 0.45 1nwbA16 ILE 72 HD13 -1.21 0.00 -0.14 -0.04 0.88 -0.50 1nwbA16 ASP 73 H -0.12 0.25 0.11 -0.55 8.40 8.09 1nwbA16 ASP 73 HA -0.04 0.11 0.37 -0.75 4.63 4.31 1nwbA16 ASP 73 HB2 -0.01 0.09 0.19 -0.04 2.71 2.94 1nwbA16 ASP 73 HB3 0.05 -0.33 0.08 -0.04 2.70 2.46 1nwbA16 PRO 74 HA 0.08 0.18 0.61 -0.51 4.44 4.80 1nwbA16 PRO 74 HB2 0.11 0.06 0.04 -0.04 2.28 2.46 1nwbA16 PRO 74 HB3 0.08 0.09 0.16 -0.04 2.02 2.30 1nwbA16 PRO 74 HG2 0.08 0.04 0.10 -0.04 2.03 2.22 1nwbA16 PRO 74 HG3 0.03 0.16 0.14 -0.04 2.03 2.32 1nwbA16 PRO 74 HD2 0.05 0.03 0.27 -0.04 3.68 3.99 1nwbA16 PRO 74 HD3 0.00 0.15 0.27 -0.04 3.65 4.03 1nwbA16 PHE 75 H 0.20 0.05 -0.07 -0.55 8.34 7.96 1nwbA16 PHE 75 HA 0.05 0.24 0.68 -0.75 4.62 4.84 1nwbA16 PHE 75 HB2 0.00 -0.04 0.10 -0.04 3.15 3.17 1nwbA16 PHE 75 HB3 -0.01 0.02 -0.06 -0.04 3.06 2.97 1nwbA16 PHE 75 HD2 0.01 -0.01 -0.05 -0.04 7.28 7.18 1nwbA16 PHE 75 HE2 0.04 0.01 -0.01 -0.04 7.38 7.38 1nwbA16 PHE 75 HZ 0.04 0.01 -0.00 -0.04 7.32 7.32 1nwbA16 SER 76 H 0.10 -0.06 -0.24 -0.55 8.46 7.71 1nwbA16 SER 76 HA 0.14 0.21 0.60 -0.75 4.49 4.70 1nwbA16 SER 76 HB2 0.07 -0.06 0.05 -0.04 3.95 3.98 1nwbA16 SER 76 HB3 0.03 -0.01 0.07 -0.04 3.93 3.97 1nwbA16 MET 77 H -0.01 0.18 -0.42 -0.55 8.47 7.67 1nwbA16 MET 77 HA -0.19 0.04 0.27 -0.75 4.52 3.89 1nwbA16 MET 77 HB2 -0.06 0.02 0.16 -0.04 2.15 2.24 1nwbA16 MET 77 HB3 -0.12 -0.04 -0.08 -0.04 2.03 1.75 1nwbA16 MET 77 HG2 -0.36 0.20 -0.13 -0.04 2.63 2.29 1nwbA16 MET 77 HG3 -0.30 -0.08 -0.01 -0.04 2.56 2.12 1nwbA16 MET 77 HE3 -0.10 0.01 -0.09 -0.04 2.10 1.88 1nwbA16 PRO 78 HA -0.03 0.06 0.48 -0.51 4.44 4.44 1nwbA16 PRO 78 HB2 -0.07 0.03 0.05 -0.04 2.28 2.25 1nwbA16 PRO 78 HB3 -0.05 -0.00 0.09 -0.04 2.02 2.02 1nwbA16 PRO 78 HG2 -0.10 0.12 -0.02 -0.04 2.03 1.99 1nwbA16 PRO 78 HG3 -0.06 0.08 0.08 -0.04 2.03 2.09 1nwbA16 PRO 78 HD2 0.04 -0.04 -1.07 -0.04 3.68 2.56 1nwbA16 PRO 78 HD3 -0.01 0.23 -0.09 -0.04 3.65 3.74 1nwbA16 TYR 79 H 0.15 0.29 -1.15 -0.55 8.29 7.03 1nwbA16 TYR 79 HA 0.02 0.16 0.75 -0.75 4.56 4.73 1nwbA16 TYR 79 HB2 0.07 -0.04 0.06 -0.04 3.06 3.11 1nwbA16 TYR 79 HB3 0.21 -0.00 -0.02 -0.04 2.98 3.13 1nwbA16 TYR 79 HD2 0.12 0.08 0.01 -0.04 7.15 7.32 1nwbA16 TYR 79 HE2 0.14 -0.01 -0.01 -0.04 6.85 6.93 1nwbA16 VAL 80 H 0.05 0.30 -0.22 -0.55 8.24 7.82 1nwbA16 VAL 80 HA 0.05 0.12 0.51 -0.75 4.13 4.06 1nwbA16 VAL 80 HB 0.09 -0.10 0.08 -0.04 2.12 2.15 1nwbA16 VAL 80 HG13 -0.43 0.03 -0.37 -0.04 0.97 0.16 1nwbA16 VAL 80 HG23 -0.15 0.02 -0.11 -0.04 0.95 0.67 1nwbA16 ASN 81 H 0.02 0.05 -0.06 -0.55 8.53 7.99 1nwbA16 ASN 81 HA 0.05 0.11 0.44 -0.75 4.76 4.60 1nwbA16 ASN 81 HB2 -0.01 0.01 0.13 -0.04 2.88 2.96 1nwbA16 ASN 81 HB3 -0.01 0.01 0.07 -0.04 2.79 2.82 1nwbA16 ASN 81 HD21 -0.01 0.01 -0.22 -0.04 7.03 6.77 1nwbA16 ASN 81 HD22 -0.00 -0.03 -0.15 -0.04 7.74 7.51 1nwbA16 GLY 82 H 0.10 0.44 0.20 -0.55 8.43 8.63 1nwbA16 GLY 82 HA2 0.03 -0.13 0.14 -0.51 4.01 3.53 1nwbA16 GLY 82 HA3 0.01 -0.02 0.28 -0.51 4.01 3.77 1nwbA16 ALA 83 H 0.13 0.74 -0.43 -0.55 8.40 8.30 1nwbA16 ALA 83 HA -0.03 0.09 0.51 -0.75 4.34 4.17 1nwbA16 ALA 83 HB3 0.06 -0.06 -0.02 -0.04 1.41 1.35 1nwbA16 GLU 84 H -0.06 0.42 0.26 -0.55 8.60 8.67 1nwbA16 GLU 84 HA -0.21 0.41 1.08 -0.75 4.29 4.82 1nwbA16 GLU 84 HB2 -0.05 0.09 0.16 -0.04 2.09 2.26 1nwbA16 GLU 84 HB3 -0.04 -0.11 0.10 -0.04 1.99 1.90 1nwbA16 GLU 84 HG2 -0.06 -0.10 -0.10 -0.04 2.34 2.04 1nwbA16 GLU 84 HG3 -0.09 0.06 -0.09 -0.04 2.34 2.18 1nwbA16 LEU 85 H -0.29 0.66 0.29 -0.55 8.37 8.48 1nwbA16 LEU 85 HA 0.07 0.10 1.13 -0.75 4.35 4.89 1nwbA16 LEU 85 HB2 0.15 0.00 0.02 -0.04 1.64 1.77 1nwbA16 LEU 85 HB3 -0.08 0.09 0.12 -0.04 1.64 1.74 1nwbA16 LEU 85 HG 0.15 -0.14 -0.02 -0.04 1.64 1.60 1nwbA16 LEU 85 HD13 0.37 0.00 -0.30 -0.04 0.93 0.97 1nwbA16 LEU 85 HD23 0.33 0.04 -0.05 -0.04 0.89 1.17 1nwbA16 ASP 86 H 0.08 0.57 0.35 -0.55 8.40 8.86 1nwbA16 ASP 86 HA 0.06 -0.05 0.88 -0.75 4.63 4.77 1nwbA16 ASP 86 HB2 0.05 -0.03 0.09 -0.04 2.71 2.79 1nwbA16 ASP 86 HB3 0.03 -0.05 0.04 -0.04 2.70 2.68 1nwbA16 TYR 87 H 0.20 0.10 0.15 -0.55 8.29 8.19 1nwbA16 TYR 87 HA 0.02 0.04 0.69 -0.75 4.56 4.55 1nwbA16 TYR 87 HB2 0.04 -0.05 0.12 -0.04 3.06 3.13 1nwbA16 TYR 87 HB3 -0.00 0.00 -0.05 -0.04 2.98 2.89 1nwbA16 TYR 87 HD2 0.05 -0.06 -0.03 -0.04 7.15 7.07 1nwbA16 TYR 87 HE2 0.15 0.01 -0.03 -0.04 6.85 6.94 1nwbA16 VAL 88 H -0.33 0.21 0.02 -0.55 8.24 7.58 1nwbA16 VAL 88 HA -0.05 0.14 0.60 -0.75 4.13 4.06 1nwbA16 VAL 88 HB -0.21 -0.17 0.05 -0.04 2.12 1.75 1nwbA16 VAL 88 HG13 -0.08 0.00 -0.14 -0.04 0.97 0.72 1nwbA16 VAL 88 HG23 -0.04 0.03 -0.11 -0.04 0.95 0.79 1nwbA16 VAL 89 H -0.04 0.21 0.17 -0.55 8.24 8.03 1nwbA16 VAL 89 HA -0.06 0.27 1.14 -0.75 4.13 4.73 1nwbA16 VAL 89 HB 0.00 -0.07 0.14 -0.04 2.12 2.16 1nwbA16 VAL 89 HG13 0.02 0.04 -0.02 -0.04 0.97 0.97 1nwbA16 VAL 89 HG23 0.04 0.02 -0.27 -0.04 0.95 0.71 1nwbA16 ASP 90 H -0.01 0.52 0.05 -0.55 8.40 8.41 1nwbA16 ASP 90 HA 0.03 0.16 0.46 -0.75 4.63 4.52 1nwbA16 ASP 90 HB2 0.00 -0.07 -0.22 -0.04 2.71 2.38 1nwbA16 ASP 90 HB3 0.05 -0.11 0.11 -0.04 2.70 2.72 1nwbA16 PHE 91 H 0.17 0.11 0.09 -0.55 8.34 8.15 1nwbA16 PHE 91 HA -0.01 0.07 0.31 -0.75 4.62 4.24 1nwbA16 PHE 91 HB2 -0.02 -0.01 -0.11 -0.04 3.15 2.97 1nwbA16 PHE 91 HB3 -0.02 0.01 -0.02 -0.04 3.06 2.99 1nwbA16 PHE 91 HD2 -0.00 0.01 0.04 -0.04 7.28 7.29 1nwbA16 PHE 91 HE2 0.01 0.03 0.01 -0.04 7.38 7.39 1nwbA16 PHE 91 HZ 0.01 0.03 0.01 -0.04 7.32 7.32 1nwbA16 MET 92 H -0.18 0.09 0.13 -0.55 8.47 7.96 1nwbA16 MET 92 HA -0.11 0.21 0.74 -0.75 4.52 4.61 1nwbA16 MET 92 HB2 -0.39 -0.07 0.14 -0.04 2.15 1.79 1nwbA16 MET 92 HB3 -0.07 0.04 0.19 -0.04 2.03 2.15 1nwbA16 MET 92 HG2 -0.12 0.03 0.08 -0.04 2.63 2.58 1nwbA16 MET 92 HG3 -0.19 0.05 0.02 -0.04 2.56 2.40 1nwbA16 MET 92 HE3 -0.51 -0.00 -0.07 -0.04 2.10 1.48 1nwbA16 GLY 93 H 0.09 0.41 -0.44 -0.55 8.43 7.95 1nwbA16 GLY 93 HA2 0.05 0.12 0.55 -0.51 4.01 4.22 1nwbA16 GLY 93 HA3 0.06 -0.06 0.38 -0.51 4.01 3.88 1nwbA16 GLY 94 H -0.08 0.28 0.19 -0.55 8.43 8.26 1nwbA16 GLY 94 HA2 -0.13 -0.22 0.26 -0.51 4.01 3.42 1nwbA16 GLY 94 HA3 -0.24 0.40 0.58 -0.51 4.01 4.24 1nwbA16 GLY 95 H -0.42 0.17 -0.01 -0.55 8.43 7.62 1nwbA16 GLY 95 HA2 -0.64 0.21 0.84 -0.51 4.01 3.91 1nwbA16 GLY 95 HA3 -0.29 -0.01 0.29 -0.51 4.01 3.50 1nwbA16 PHE 96 H 0.11 0.19 0.18 -0.55 8.34 8.27 1nwbA16 PHE 96 HA -0.11 0.20 0.97 -0.75 4.62 4.93 1nwbA16 PHE 96 HB2 0.05 -0.08 0.04 -0.04 3.15 3.12 1nwbA16 PHE 96 HB3 0.16 0.06 -0.10 -0.04 3.06 3.13 1nwbA16 PHE 96 HD2 0.14 -0.00 -0.10 -0.04 7.28 7.28 1nwbA16 PHE 96 HE2 0.06 0.01 -0.04 -0.04 7.38 7.38 1nwbA16 PHE 96 HZ 0.02 0.04 -0.05 -0.04 7.32 7.29 1nwbA16 THR 97 H 0.20 0.31 0.05 -0.55 8.28 8.30 1nwbA16 THR 97 HA 0.15 0.02 0.78 -0.75 4.39 4.58 1nwbA16 THR 97 HB 0.06 0.24 0.09 -0.04 4.32 4.66 1nwbA16 THR 97 HG23 0.06 0.00 -0.08 -0.04 1.22 1.17 1nwbA16 ILE 98 H 0.17 0.20 0.20 -0.55 8.25 8.27 1nwbA16 ILE 98 HA 0.12 0.15 1.22 -0.75 4.18 4.92 1nwbA16 ILE 98 HB 0.32 -0.11 -0.02 -0.04 1.89 2.03 1nwbA16 ILE 98 HG12 0.13 0.03 -0.17 -0.04 1.49 1.44 1nwbA16 ILE 98 HG13 0.07 0.12 -0.08 -0.04 1.21 1.28 1nwbA16 ILE 98 HG23 0.31 0.03 0.05 -0.04 0.93 1.28 1nwbA16 ILE 98 HD13 -0.01 0.00 -0.09 -0.04 0.88 0.74 1nwbA16 ARG 99 H 0.04 0.90 0.40 -0.55 8.46 9.25 1nwbA16 ARG 99 HA 0.04 0.16 1.09 -0.75 4.34 4.87 1nwbA16 ARG 99 HB2 0.02 -0.06 -0.01 -0.04 1.90 1.81 1nwbA16 ARG 99 HB3 0.01 -0.01 0.04 -0.04 1.80 1.80 1nwbA16 ARG 99 HG2 0.01 0.05 0.10 -0.04 1.67 1.79 1nwbA16 ARG 99 HG3 0.02 -0.03 0.01 -0.04 1.67 1.64 1nwbA16 ARG 99 HD2 0.00 -0.03 -0.05 -0.04 3.22 3.10 1nwbA16 ARG 99 HD3 0.00 0.05 -0.04 -0.04 3.22 3.19 1nwbA16 ASN 100 H 0.01 0.16 0.17 -0.55 8.53 8.32 1nwbA16 ASN 100 HA -0.00 0.20 0.85 -0.75 4.76 5.05 1nwbA16 ASN 100 HB2 -0.03 0.08 0.01 -0.04 2.88 2.90 1nwbA16 ASN 100 HB3 -0.01 0.03 0.03 -0.04 2.79 2.79 1nwbA16 ASN 100 HD21 -0.03 0.04 0.02 -0.04 7.03 7.01 1nwbA16 ASN 100 HD22 -0.03 -0.00 0.04 -0.04 7.74 7.71 1nwbA16 PRO 101 HA -0.01 0.13 0.33 -0.51 4.44 4.38 1nwbA16 PRO 101 HB2 -0.02 0.02 0.06 -0.04 2.28 2.30 1nwbA16 PRO 101 HB3 -0.02 0.03 0.04 -0.04 2.02 2.03 1nwbA16 PRO 101 HG2 -0.02 0.04 0.04 -0.04 2.03 2.05 1nwbA16 PRO 101 HG3 -0.02 0.13 0.05 -0.04 2.03 2.15 1nwbA16 PRO 101 HD2 -0.02 0.11 0.14 -0.04 3.68 3.86 1nwbA16 PRO 101 HD3 -0.02 0.15 0.26 -0.04 3.65 4.01