============================================================================= 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 -7.493 9.669 5.217 -99.200 -91.000 PHE 10 1.000 -2.277 6.380 -2.175 -99.200 -91.000 PHE 46 1.000 9.616 14.452 -4.337 -99.200 -91.000 TYR 48 0.840 4.970 9.703 -0.810 -99.200 -91.000 PHE 52 1.000 7.622 -7.481 2.924 -99.200 -91.000 HIS 61 0.900 -7.442 4.957 3.416 -99.200 -91.000 PHE 63 1.000 -8.560 3.075 -0.328 -99.200 -91.000 TYR 65 0.840 -5.554 -1.472 -3.816 -99.200 -91.000 PHE 75 1.000 3.892 15.742 8.637 -99.200 -91.000 TYR 79 0.840 5.499 15.009 1.063 -99.200 -91.000 TYR 87 0.840 7.482 -0.116 -4.813 -99.200 -91.000 PHE 91 1.000 19.362 -6.002 -8.661 -99.200 -91.000 PHE 96 1.000 11.646 3.054 -3.758 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nwbA20 MET 1 H 0.01 0.00 -0.16 -0.55 8.47 7.77 1nwbA20 MET 1 HA 0.01 -0.12 0.20 -0.75 4.52 3.86 1nwbA20 MET 1 HB2 0.01 0.00 0.08 -0.04 2.15 2.20 1nwbA20 MET 1 HB3 0.01 0.01 -0.01 -0.04 2.03 1.99 1nwbA20 MET 1 HG2 0.00 -0.01 0.01 -0.04 2.63 2.59 1nwbA20 MET 1 HG3 0.01 -0.02 0.03 -0.04 2.56 2.54 1nwbA20 MET 1 HE3 0.01 -0.00 0.01 -0.04 2.10 2.07 1nwbA20 GLN 2 H 0.00 0.10 0.08 -0.55 8.47 8.11 1nwbA20 GLN 2 HA 0.00 0.00 0.38 -0.75 4.36 3.99 1nwbA20 GLN 2 HB2 0.01 0.08 -0.38 -0.04 2.15 1.82 1nwbA20 GLN 2 HB3 0.01 0.02 0.28 -0.04 2.02 2.28 1nwbA20 GLN 2 HG2 0.00 -0.04 0.02 -0.04 2.40 2.35 1nwbA20 GLN 2 HG3 0.00 0.01 -0.01 -0.04 2.39 2.35 1nwbA20 GLN 2 HE21 0.00 -0.00 -0.00 -0.04 6.97 6.93 1nwbA20 GLN 2 HE22 0.00 -0.00 -0.01 -0.04 7.69 7.64 1nwbA20 GLU 3 H 0.01 0.18 0.13 -0.55 8.60 8.37 1nwbA20 GLU 3 HA 0.01 0.21 0.69 -0.75 4.29 4.44 1nwbA20 GLU 3 HB2 0.02 0.03 -0.03 -0.04 2.09 2.06 1nwbA20 GLU 3 HB3 0.02 0.14 -0.31 -0.04 1.99 1.79 1nwbA20 GLU 3 HG2 0.01 -0.12 -0.18 -0.04 2.34 2.01 1nwbA20 GLU 3 HG3 0.01 -0.04 -0.25 -0.04 2.34 2.02 1nwbA20 GLN 4 H 0.02 0.19 0.06 -0.55 8.47 8.20 1nwbA20 GLN 4 HA 0.01 0.09 0.46 -0.75 4.36 4.16 1nwbA20 GLN 4 HB2 0.03 -0.00 0.13 -0.04 2.15 2.27 1nwbA20 GLN 4 HB3 0.05 0.02 0.18 -0.04 2.02 2.23 1nwbA20 GLN 4 HG2 0.02 0.04 -0.03 -0.04 2.40 2.39 1nwbA20 GLN 4 HG3 0.02 0.01 0.00 -0.04 2.39 2.39 1nwbA20 GLN 4 HE21 0.03 0.05 -0.18 -0.04 6.97 6.83 1nwbA20 GLN 4 HE22 0.11 -0.02 -0.11 -0.04 7.69 7.63 1nwbA20 ALA 5 H -0.00 0.41 0.33 -0.55 8.40 8.59 1nwbA20 ALA 5 HA 0.01 0.05 0.51 -0.75 4.34 4.15 1nwbA20 ALA 5 HB3 -0.01 -0.01 0.10 -0.04 1.41 1.44 1nwbA20 GLN 6 H -0.02 0.25 0.18 -0.55 8.47 8.34 1nwbA20 GLN 6 HA -0.19 0.03 0.45 -0.75 4.36 3.89 1nwbA20 GLN 6 HB2 -0.14 0.19 -0.12 -0.04 2.15 2.03 1nwbA20 GLN 6 HB3 -0.05 0.01 -0.15 -0.04 2.02 1.79 1nwbA20 GLN 6 HG2 -1.06 -0.08 -0.26 -0.04 2.40 0.96 1nwbA20 GLN 6 HG3 -0.67 -0.03 -0.12 -0.04 2.39 1.53 1nwbA20 GLN 6 HE21 0.06 -0.01 -0.12 -0.04 6.97 6.86 1nwbA20 GLN 6 HE22 -0.03 -0.00 -0.06 -0.04 7.69 7.55 1nwbA20 GLN 7 H -0.31 0.20 0.05 -0.55 8.47 7.87 1nwbA20 GLN 7 HA -0.49 0.20 1.02 -0.75 4.36 4.34 1nwbA20 GLN 7 HB2 -0.12 0.05 0.02 -0.04 2.15 2.06 1nwbA20 GLN 7 HB3 -0.17 -0.05 0.15 -0.04 2.02 1.91 1nwbA20 GLN 7 HG2 -0.34 0.05 -0.24 -0.04 2.40 1.83 1nwbA20 GLN 7 HG3 -0.95 0.04 0.00 -0.04 2.39 1.44 1nwbA20 GLN 7 HE21 -0.00 -0.02 -0.02 -0.04 6.97 6.89 1nwbA20 GLN 7 HE22 0.09 -0.02 0.01 -0.04 7.69 7.73 1nwbA20 PHE 8 H -1.54 0.12 -0.01 -0.55 8.34 6.36 1nwbA20 PHE 8 HA -0.26 0.08 0.47 -0.75 4.62 4.16 1nwbA20 PHE 8 HB2 -0.41 -0.00 -0.03 -0.04 3.15 2.66 1nwbA20 PHE 8 HB3 -0.11 0.05 0.00 -0.04 3.06 2.96 1nwbA20 PHE 8 HD2 -0.52 0.00 -0.03 -0.04 7.28 6.69 1nwbA20 PHE 8 HE2 -0.09 0.03 -0.10 -0.04 7.38 7.19 1nwbA20 PHE 8 HZ -0.06 0.02 -0.08 -0.04 7.32 7.16 1nwbA20 ILE 9 H 0.14 0.11 0.16 -0.55 8.25 8.10 1nwbA20 ILE 9 HA 0.24 0.13 0.64 -0.75 4.18 4.44 1nwbA20 ILE 9 HB 0.14 -0.07 0.24 -0.04 1.89 2.16 1nwbA20 ILE 9 HG12 0.03 -0.06 0.13 -0.04 1.49 1.54 1nwbA20 ILE 9 HG13 0.05 0.02 0.06 -0.04 1.21 1.30 1nwbA20 ILE 9 HG23 0.12 0.00 -0.02 -0.04 0.93 0.99 1nwbA20 ILE 9 HD13 0.04 0.03 -0.02 -0.04 0.88 0.89 1nwbA20 PHE 10 H 0.59 0.32 0.19 -0.55 8.34 8.90 1nwbA20 PHE 10 HA 0.18 0.14 0.64 -0.75 4.62 4.82 1nwbA20 PHE 10 HB2 0.35 0.02 -0.47 -0.04 3.15 3.01 1nwbA20 PHE 10 HB3 0.58 -0.02 -0.07 -0.04 3.06 3.51 1nwbA20 PHE 10 HD2 0.13 0.04 0.04 -0.04 7.28 7.45 1nwbA20 PHE 10 HE2 -0.03 -0.01 -0.09 -0.04 7.38 7.20 1nwbA20 PHE 10 HZ -0.09 -0.04 -0.08 -0.04 7.32 7.07 1nwbA20 LYS 11 H -0.38 0.38 0.10 -0.55 8.42 7.97 1nwbA20 LYS 11 HA -0.12 0.16 0.88 -0.75 4.32 4.49 1nwbA20 LYS 11 HB2 -0.07 -0.02 0.01 -0.04 1.87 1.74 1nwbA20 LYS 11 HB3 -0.07 0.02 -0.03 -0.04 1.79 1.68 1nwbA20 LYS 11 HG2 0.06 -0.13 -0.79 -0.04 1.46 0.56 1nwbA20 LYS 11 HG3 0.01 0.00 -0.14 -0.04 1.46 1.29 1nwbA20 LYS 11 HD2 -0.06 -0.04 -0.02 -0.04 1.69 1.54 1nwbA20 LYS 11 HD3 -0.13 0.02 0.13 -0.04 1.68 1.65 1nwbA20 LYS 11 HE2 0.19 0.12 0.01 -0.04 2.99 3.27 1nwbA20 LYS 11 HE3 0.08 -0.05 -0.04 -0.04 2.99 2.94 1nwbA20 VAL 12 H -0.02 0.22 0.13 -0.55 8.24 8.01 1nwbA20 VAL 12 HA -0.22 -0.00 1.01 -0.75 4.13 4.16 1nwbA20 VAL 12 HB -0.22 0.01 0.05 -0.04 2.12 1.92 1nwbA20 VAL 12 HG13 -0.22 -0.02 -0.01 -0.04 0.97 0.68 1nwbA20 VAL 12 HG23 -0.05 -0.04 0.23 -0.04 0.95 1.04 1nwbA20 THR 13 H -0.04 0.29 0.19 -0.55 8.28 8.16 1nwbA20 THR 13 HA -0.01 0.14 0.42 -0.75 4.39 4.19 1nwbA20 THR 13 HB 0.00 -0.03 0.16 -0.04 4.32 4.42 1nwbA20 THR 13 HG23 -0.01 0.06 -0.03 -0.04 1.22 1.20 1nwbA20 ASP 14 H 0.01 0.21 0.21 -0.55 8.40 8.28 1nwbA20 ASP 14 HA 0.03 0.14 0.44 -0.75 4.63 4.48 1nwbA20 ASP 14 HB2 0.01 -0.01 0.16 -0.04 2.71 2.83 1nwbA20 ASP 14 HB3 0.01 0.05 -0.00 -0.04 2.70 2.72 1nwbA20 LYS 15 H 0.01 0.03 -0.22 -0.55 8.42 7.68 1nwbA20 LYS 15 HA 0.01 0.13 0.43 -0.75 4.32 4.13 1nwbA20 LYS 15 HB2 0.02 -0.08 0.10 -0.04 1.87 1.87 1nwbA20 LYS 15 HB3 0.05 0.23 0.01 -0.04 1.79 2.04 1nwbA20 LYS 15 HG2 0.02 0.02 0.03 -0.04 1.46 1.49 1nwbA20 LYS 15 HG3 0.03 0.04 0.04 -0.04 1.46 1.52 1nwbA20 LYS 15 HD2 0.01 0.01 -0.02 -0.04 1.69 1.65 1nwbA20 LYS 15 HD3 0.01 -0.07 -0.01 -0.04 1.68 1.57 1nwbA20 LYS 15 HE2 0.01 0.01 0.02 -0.04 2.99 2.98 1nwbA20 LYS 15 HE3 0.01 0.04 0.00 -0.04 2.99 3.00 1nwbA20 ALA 16 H 0.01 0.07 -0.21 -0.55 8.40 7.72 1nwbA20 ALA 16 HA 0.01 0.12 0.43 -0.75 4.34 4.15 1nwbA20 ALA 16 HB3 -0.01 -0.00 0.18 -0.04 1.41 1.53 1nwbA20 VAL 17 H -0.12 0.39 -0.09 -0.55 8.24 7.88 1nwbA20 VAL 17 HA -0.21 0.02 0.34 -0.75 4.13 3.53 1nwbA20 VAL 17 HB -0.14 0.05 0.12 -0.04 2.12 2.11 1nwbA20 VAL 17 HG13 -0.07 -0.00 -0.11 -0.04 0.97 0.74 1nwbA20 VAL 17 HG23 -0.85 -0.00 -0.01 -0.04 0.95 0.04 1nwbA20 GLU 18 H -0.05 0.56 -0.33 -0.55 8.60 8.23 1nwbA20 GLU 18 HA -0.04 0.02 0.41 -0.75 4.29 3.92 1nwbA20 GLU 18 HB2 -0.01 0.04 0.26 -0.04 2.09 2.34 1nwbA20 GLU 18 HB3 -0.02 -0.04 0.01 -0.04 1.99 1.90 1nwbA20 GLU 18 HG2 -0.01 -0.04 0.07 -0.04 2.34 2.31 1nwbA20 GLU 18 HG3 -0.01 -0.09 -0.03 -0.04 2.34 2.17 1nwbA20 GLU 19 H -0.05 0.56 -0.26 -0.55 8.60 8.31 1nwbA20 GLU 19 HA -0.02 0.03 0.44 -0.75 4.29 3.98 1nwbA20 GLU 19 HB2 0.04 0.05 0.10 -0.04 2.09 2.24 1nwbA20 GLU 19 HB3 -0.14 0.16 0.27 -0.04 1.99 2.24 1nwbA20 GLU 19 HG2 -0.08 -0.03 -0.06 -0.04 2.34 2.13 1nwbA20 GLU 19 HG3 -0.06 -0.08 -0.32 -0.04 2.34 1.84 1nwbA20 ILE 20 H -0.12 0.52 -0.00 -0.55 8.25 8.09 1nwbA20 ILE 20 HA -0.07 -0.01 0.42 -0.75 4.18 3.77 1nwbA20 ILE 20 HB -0.10 0.12 0.06 -0.04 1.89 1.93 1nwbA20 ILE 20 HG12 -0.06 -0.06 -0.04 -0.04 1.49 1.30 1nwbA20 ILE 20 HG13 -0.07 -0.04 0.00 -0.04 1.21 1.06 1nwbA20 ILE 20 HG23 -0.02 -0.00 -0.09 -0.04 0.93 0.77 1nwbA20 ILE 20 HD13 -0.24 -0.01 -0.01 -0.04 0.88 0.58 1nwbA20 LYS 21 H -0.08 0.44 -0.46 -0.55 8.42 7.77 1nwbA20 LYS 21 HA -0.07 0.02 0.38 -0.75 4.32 3.89 1nwbA20 LYS 21 HB2 -0.05 0.04 0.25 -0.04 1.87 2.07 1nwbA20 LYS 21 HB3 -0.04 -0.02 0.01 -0.04 1.79 1.70 1nwbA20 LYS 21 HG2 -0.04 -0.01 0.02 -0.04 1.46 1.39 1nwbA20 LYS 21 HG3 -0.05 0.01 -0.03 -0.04 1.46 1.35 1nwbA20 LYS 21 HD2 -0.02 -0.08 -0.07 -0.04 1.69 1.48 1nwbA20 LYS 21 HD3 -0.02 -0.01 -0.00 -0.04 1.68 1.61 1nwbA20 LYS 21 HE2 -0.01 0.01 0.01 -0.04 2.99 2.96 1nwbA20 LYS 21 HE3 0.00 -0.01 0.04 -0.04 2.99 2.98 1nwbA20 LYS 22 H -0.06 0.61 -0.03 -0.55 8.42 8.38 1nwbA20 LYS 22 HA -0.06 0.06 0.56 -0.75 4.32 4.12 1nwbA20 LYS 22 HB2 -0.04 0.11 0.21 -0.04 1.87 2.11 1nwbA20 LYS 22 HB3 -0.04 -0.02 0.01 -0.04 1.79 1.70 1nwbA20 LYS 22 HG2 -0.04 -0.02 0.02 -0.04 1.46 1.39 1nwbA20 LYS 22 HG3 -0.03 0.03 0.04 -0.04 1.46 1.47 1nwbA20 LYS 22 HD2 -0.02 -0.04 -0.00 -0.04 1.69 1.59 1nwbA20 LYS 22 HD3 -0.02 0.02 0.00 -0.04 1.68 1.63 1nwbA20 LYS 22 HE2 -0.03 0.01 0.00 -0.04 2.99 2.93 1nwbA20 LYS 22 HE3 -0.02 -0.03 -0.01 -0.04 2.99 2.90 1nwbA20 VAL 23 H -0.09 0.96 0.12 -0.55 8.24 8.68 1nwbA20 VAL 23 HA -0.12 0.05 0.38 -0.75 4.13 3.68 1nwbA20 VAL 23 HB -0.11 -0.00 0.17 -0.04 2.12 2.14 1nwbA20 VAL 23 HG13 -0.28 -0.02 -0.11 -0.04 0.97 0.51 1nwbA20 VAL 23 HG23 0.02 -0.02 0.01 -0.04 0.95 0.92 1nwbA20 ALA 24 H -0.27 0.82 -0.07 -0.55 8.40 8.33 1nwbA20 ALA 24 HA -0.64 0.02 0.41 -0.75 4.34 3.37 1nwbA20 ALA 24 HB3 -0.20 -0.00 0.07 -0.04 1.41 1.24 1nwbA20 GLN 25 H -0.14 0.49 -0.28 -0.55 8.47 7.99 1nwbA20 GLN 25 HA -0.08 0.14 0.49 -0.75 4.36 4.15 1nwbA20 GLN 25 HB2 -0.07 0.04 0.38 -0.04 2.15 2.46 1nwbA20 GLN 25 HB3 -0.06 -0.11 0.06 -0.04 2.02 1.88 1nwbA20 GLN 25 HG2 -0.05 -0.07 0.11 -0.04 2.40 2.35 1nwbA20 GLN 25 HG3 -0.06 0.02 0.17 -0.04 2.39 2.48 1nwbA20 GLN 25 HE21 -0.03 0.00 0.02 -0.04 6.97 6.93 1nwbA20 GLN 25 HE22 -0.03 -0.08 -0.02 -0.04 7.69 7.53 1nwbA20 GLU 26 H -0.13 0.72 -0.28 -0.55 8.60 8.37 1nwbA20 GLU 26 HA -0.06 0.02 0.55 -0.75 4.29 4.05 1nwbA20 GLU 26 HB2 -0.09 0.20 0.16 -0.04 2.09 2.33 1nwbA20 GLU 26 HB3 -0.06 -0.05 0.10 -0.04 1.99 1.93 1nwbA20 GLU 26 HG2 -0.04 -0.03 0.08 -0.04 2.34 2.31 1nwbA20 GLU 26 HG3 -0.05 -0.03 0.02 -0.04 2.34 2.24 1nwbA20 ASN 27 H -0.15 0.44 -0.69 -0.55 8.53 7.58 1nwbA20 ASN 27 HA -0.06 0.15 0.92 -0.75 4.76 5.02 1nwbA20 ASN 27 HB2 -0.32 0.06 0.21 -0.04 2.88 2.79 1nwbA20 ASN 27 HB3 -0.08 -0.09 0.11 -0.04 2.79 2.68 1nwbA20 ASN 27 HD21 -0.68 0.17 -0.13 -0.04 7.03 6.34 1nwbA20 ASN 27 HD22 -0.01 -0.10 -0.05 -0.04 7.74 7.54 1nwbA20 ASN 28 H -0.07 0.36 -0.20 -0.55 8.53 8.08 1nwbA20 ASN 28 HA -0.04 0.06 0.32 -0.75 4.76 4.35 1nwbA20 ASN 28 HB2 -0.02 -0.04 -0.34 -0.04 2.88 2.44 1nwbA20 ASN 28 HB3 -0.02 0.10 0.33 -0.04 2.79 3.16 1nwbA20 ASN 28 HD21 -0.02 0.03 -0.00 -0.04 7.03 7.00 1nwbA20 ASN 28 HD22 -0.01 -0.06 0.02 -0.04 7.74 7.65 1nwbA20 ILE 29 H -0.09 0.52 -0.03 -0.55 8.25 8.11 1nwbA20 ILE 29 HA -0.02 0.14 0.77 -0.75 4.18 4.31 1nwbA20 ILE 29 HB -0.13 -0.04 -0.06 -0.04 1.89 1.63 1nwbA20 ILE 29 HG12 0.00 0.01 -0.15 -0.04 1.49 1.32 1nwbA20 ILE 29 HG13 -0.07 0.11 -0.38 -0.04 1.21 0.83 1nwbA20 ILE 29 HG23 -0.01 -0.04 -0.18 -0.04 0.93 0.66 1nwbA20 ILE 29 HD13 -0.08 -0.02 -0.04 -0.04 0.88 0.70 1nwbA20 GLU 30 H -0.01 0.10 0.11 -0.55 8.60 8.25 1nwbA20 GLU 30 HA -0.02 0.24 0.87 -0.75 4.29 4.62 1nwbA20 GLU 30 HB2 -0.01 0.01 -0.07 -0.04 2.09 1.98 1nwbA20 GLU 30 HB3 -0.01 -0.00 0.04 -0.04 1.99 1.99 1nwbA20 GLU 30 HG2 -0.01 -0.02 0.09 -0.04 2.34 2.36 1nwbA20 GLU 30 HG3 -0.02 0.10 -0.01 -0.04 2.34 2.37 1nwbA20 ASN 31 H -0.01 -0.02 -0.08 -0.55 8.53 7.87 1nwbA20 ASN 31 HA 0.00 0.23 0.70 -0.75 4.76 4.94 1nwbA20 ASN 31 HB2 0.02 0.01 0.17 -0.04 2.88 3.04 1nwbA20 ASN 31 HB3 0.01 0.09 0.04 -0.04 2.79 2.89 1nwbA20 ASN 31 HD21 0.01 0.03 -0.03 -0.04 7.03 7.00 1nwbA20 ASN 31 HD22 0.01 0.00 -0.03 -0.04 7.74 7.69 1nwbA20 PRO 32 HA 0.05 0.16 0.52 -0.51 4.44 4.66 1nwbA20 PRO 32 HB2 -0.00 -0.02 -0.08 -0.04 2.28 2.14 1nwbA20 PRO 32 HB3 -0.04 0.02 0.04 -0.04 2.02 2.01 1nwbA20 PRO 32 HG2 -0.04 -0.00 -0.12 -0.04 2.03 1.83 1nwbA20 PRO 32 HG3 -0.06 0.11 -0.10 -0.04 2.03 1.93 1nwbA20 PRO 32 HD2 -0.01 0.14 -0.04 -0.04 3.68 3.74 1nwbA20 PRO 32 HD3 -0.02 0.05 -0.32 -0.04 3.65 3.32 1nwbA20 ILE 33 H 0.08 0.15 0.25 -0.55 8.25 8.18 1nwbA20 ILE 33 HA 0.01 0.41 0.93 -0.75 4.18 4.77 1nwbA20 ILE 33 HB 0.03 0.14 0.09 -0.04 1.89 2.11 1nwbA20 ILE 33 HG12 0.03 -0.06 -0.09 -0.04 1.49 1.33 1nwbA20 ILE 33 HG13 0.03 0.14 -0.63 -0.04 1.21 0.71 1nwbA20 ILE 33 HG23 0.02 -0.03 -0.23 -0.04 0.93 0.65 1nwbA20 ILE 33 HD13 0.03 -0.03 -0.11 -0.04 0.88 0.73 1nwbA20 LEU 34 H -0.01 0.48 0.37 -0.55 8.37 8.67 1nwbA20 LEU 34 HA -0.02 0.05 0.77 -0.75 4.35 4.40 1nwbA20 LEU 34 HB2 -0.07 0.02 0.23 -0.04 1.64 1.78 1nwbA20 LEU 34 HB3 -0.03 0.02 0.00 -0.04 1.64 1.59 1nwbA20 LEU 34 HG -0.11 -0.02 -0.06 -0.04 1.64 1.42 1nwbA20 LEU 34 HD13 -0.06 0.03 -0.24 -0.04 0.93 0.62 1nwbA20 LEU 34 HD23 -0.26 -0.00 -0.10 -0.04 0.89 0.49 1nwbA20 ARG 35 H -0.01 0.18 0.16 -0.55 8.46 8.23 1nwbA20 ARG 35 HA -0.01 0.30 1.02 -0.75 4.34 4.90 1nwbA20 ARG 35 HB2 -0.01 -0.01 -0.09 -0.04 1.90 1.75 1nwbA20 ARG 35 HB3 -0.02 0.10 0.13 -0.04 1.80 1.97 1nwbA20 ARG 35 HG2 -0.01 0.05 -0.37 -0.04 1.67 1.30 1nwbA20 ARG 35 HG3 -0.01 -0.06 -0.17 -0.04 1.67 1.39 1nwbA20 ARG 35 HD2 -0.02 0.02 -0.21 -0.04 3.22 2.96 1nwbA20 ARG 35 HD3 -0.01 -0.04 -0.31 -0.04 3.22 2.81 1nwbA20 ILE 36 H -0.03 0.43 0.26 -0.55 8.25 8.35 1nwbA20 ILE 36 HA 0.05 0.19 0.71 -0.75 4.18 4.38 1nwbA20 ILE 36 HB -0.14 -0.03 0.25 -0.04 1.89 1.92 1nwbA20 ILE 36 HG12 -0.06 0.01 -0.05 -0.04 1.49 1.35 1nwbA20 ILE 36 HG13 0.06 0.06 -0.07 -0.04 1.21 1.22 1nwbA20 ILE 36 HG23 -0.16 -0.01 -0.15 -0.04 0.93 0.57 1nwbA20 ILE 36 HD13 0.08 0.04 -0.14 -0.04 0.88 0.82 1nwbA20 ARG 37 H 0.09 0.39 0.21 -0.55 8.46 8.60 1nwbA20 ARG 37 HA 0.06 0.12 0.94 -0.75 4.34 4.69 1nwbA20 ARG 37 HB2 -0.02 -0.00 -0.06 -0.04 1.90 1.78 1nwbA20 ARG 37 HB3 -0.00 0.01 -0.23 -0.04 1.80 1.53 1nwbA20 ARG 37 HG2 -0.03 0.08 -0.12 -0.04 1.67 1.55 1nwbA20 ARG 37 HG3 -0.02 -0.01 0.06 -0.04 1.67 1.67 1nwbA20 ARG 37 HD2 -0.10 -0.05 -0.18 -0.04 3.22 2.85 1nwbA20 ARG 37 HD3 -0.08 0.01 -0.63 -0.04 3.22 2.48 1nwbA20 VAL 38 H 0.01 0.13 0.06 -0.55 8.24 7.90 1nwbA20 VAL 38 HA -0.35 0.25 0.84 -0.75 4.13 4.12 1nwbA20 VAL 38 HB 0.00 -0.05 0.09 -0.04 2.12 2.13 1nwbA20 VAL 38 HG13 -0.38 0.04 -0.13 -0.04 0.97 0.46 1nwbA20 VAL 38 HG23 0.15 -0.01 -0.20 -0.04 0.95 0.85 1nwbA20 VAL 39 H -0.24 0.39 0.16 -0.55 8.24 8.00 1nwbA20 VAL 39 HA -0.09 0.24 0.93 -0.75 4.13 4.45 1nwbA20 VAL 39 HB -0.12 -0.01 -0.14 -0.04 2.12 1.81 1nwbA20 VAL 39 HG13 -0.23 0.01 0.03 -0.04 0.97 0.75 1nwbA20 VAL 39 HG23 -0.08 -0.00 -0.10 -0.04 0.95 0.72 1nwbA20 PRO 40 HA -0.01 0.15 0.44 -0.51 4.44 4.51 1nwbA20 PRO 40 HB2 -0.01 -0.03 0.21 -0.04 2.28 2.41 1nwbA20 PRO 40 HB3 -0.01 0.06 0.07 -0.04 2.02 2.11 1nwbA20 PRO 40 HG2 -0.03 0.02 0.08 -0.04 2.03 2.06 1nwbA20 PRO 40 HG3 -0.03 0.06 0.07 -0.04 2.03 2.09 1nwbA20 PRO 40 HD2 -0.05 0.08 0.10 -0.04 3.68 3.77 1nwbA20 PRO 40 HD3 -0.05 0.23 0.19 -0.04 3.65 3.98 1nwbA20 GLY 41 H -0.07 0.74 -0.14 -0.55 8.43 8.41 1nwbA20 GLY 41 HA2 -0.02 0.15 0.70 -0.51 4.01 4.33 1nwbA20 GLY 41 HA3 -0.06 0.03 0.31 -0.51 4.01 3.78 1nwbA20 GLY 42 H 0.01 0.32 -0.27 -0.55 8.43 7.94 1nwbA20 GLY 42 HA2 0.03 0.04 0.42 -0.51 4.01 4.00 1nwbA20 GLY 42 HA3 0.04 0.17 0.87 -0.51 4.01 4.58 1nwbA20 CYS 43 H 0.05 0.20 0.15 -0.55 8.50 8.35 1nwbA20 CYS 43 HA 0.08 0.15 0.38 -0.75 4.58 4.44 1nwbA20 CYS 43 HB2 0.01 0.08 0.09 -0.04 2.97 3.11 1nwbA20 CYS 43 HB3 0.02 0.00 0.11 -0.04 2.97 3.06 1nwbA20 SER 44 H 0.11 -0.11 -0.32 -0.55 8.46 7.59 1nwbA20 SER 44 HA 0.20 0.25 0.71 -0.75 4.49 4.89 1nwbA20 SER 44 HB2 0.07 -0.02 0.01 -0.04 3.95 3.98 1nwbA20 SER 44 HB3 0.06 -0.06 0.02 -0.04 3.93 3.92 1nwbA20 GLY 45 H 0.13 -0.15 -0.29 -0.55 8.43 7.57 1nwbA20 GLY 45 HA2 -0.20 0.17 0.75 -0.51 4.01 4.22 1nwbA20 GLY 45 HA3 -0.07 0.02 0.38 -0.51 4.01 3.82 1nwbA20 PHE 46 H 0.06 0.30 0.00 -0.55 8.34 8.15 1nwbA20 PHE 46 HA -0.15 -0.03 0.31 -0.75 4.62 4.01 1nwbA20 PHE 46 HB2 -0.12 -0.06 0.09 -0.04 3.15 3.02 1nwbA20 PHE 46 HB3 -0.04 0.00 -0.10 -0.04 3.06 2.88 1nwbA20 PHE 46 HD2 -0.09 -0.15 -0.60 -0.04 7.28 6.40 1nwbA20 PHE 46 HE2 0.07 -0.00 -0.13 -0.04 7.38 7.29 1nwbA20 PHE 46 HZ 0.07 -0.08 -0.05 -0.04 7.32 7.22 1nwbA20 GLN 47 H -0.30 -0.13 -0.72 -0.55 8.47 6.78 1nwbA20 GLN 47 HA -0.39 0.16 0.39 -0.75 4.36 3.77 1nwbA20 GLN 47 HB2 -0.06 -0.07 -0.12 -0.04 2.15 1.86 1nwbA20 GLN 47 HB3 0.01 -0.14 -0.13 -0.04 2.02 1.72 1nwbA20 GLN 47 HG2 -0.12 -0.06 -0.07 -0.04 2.40 2.12 1nwbA20 GLN 47 HG3 -0.47 0.34 -0.03 -0.04 2.39 2.19 1nwbA20 GLN 47 HE21 -0.13 0.03 0.14 -0.04 6.97 6.97 1nwbA20 GLN 47 HE22 -0.06 -0.09 0.10 -0.04 7.69 7.60 1nwbA20 TYR 48 H 0.21 0.11 0.04 -0.55 8.29 8.10 1nwbA20 TYR 48 HA -0.14 0.27 1.03 -0.75 4.56 4.96 1nwbA20 TYR 48 HB2 0.05 -0.09 0.14 -0.04 3.06 3.11 1nwbA20 TYR 48 HB3 -0.01 -0.01 0.05 -0.04 2.98 2.97 1nwbA20 TYR 48 HD2 -0.06 -0.08 -0.20 -0.04 7.15 6.77 1nwbA20 TYR 48 HE2 -0.10 -0.03 -0.12 -0.04 6.85 6.57 1nwbA20 ALA 49 H -0.23 0.18 0.15 -0.55 8.40 7.95 1nwbA20 ALA 49 HA -0.16 0.04 0.54 -0.75 4.34 4.01 1nwbA20 ALA 49 HB3 -0.56 0.04 0.04 -0.04 1.41 0.89 1nwbA20 MET 50 H 0.53 0.06 0.13 -0.55 8.47 8.65 1nwbA20 MET 50 HA 0.05 0.26 0.75 -0.75 4.52 4.82 1nwbA20 MET 50 HB2 -0.30 0.00 0.09 -0.04 2.15 1.90 1nwbA20 MET 50 HB3 -0.10 -0.01 -0.01 -0.04 2.03 1.86 1nwbA20 MET 50 HG2 -0.12 0.06 -0.07 -0.04 2.63 2.46 1nwbA20 MET 50 HG3 -0.64 0.00 -0.01 -0.04 2.56 1.87 1nwbA20 MET 50 HE3 -0.01 0.02 -0.10 -0.04 2.10 1.97 1nwbA20 GLY 51 H -0.02 0.06 0.04 -0.55 8.43 7.97 1nwbA20 GLY 51 HA2 -0.21 0.04 0.40 -0.51 4.01 3.73 1nwbA20 GLY 51 HA3 -0.12 0.10 0.37 -0.51 4.01 3.85 1nwbA20 PHE 52 H -0.17 0.12 0.11 -0.55 8.34 7.85 1nwbA20 PHE 52 HA -0.03 0.36 0.70 -0.75 4.62 4.90 1nwbA20 PHE 52 HB2 -0.03 0.02 0.11 -0.04 3.15 3.21 1nwbA20 PHE 52 HB3 -0.04 -0.05 0.16 -0.04 3.06 3.08 1nwbA20 PHE 52 HD2 -0.02 -0.02 0.04 -0.04 7.28 7.23 1nwbA20 PHE 52 HE2 -0.00 0.03 -0.01 -0.04 7.38 7.36 1nwbA20 PHE 52 HZ 0.00 0.04 -0.02 -0.04 7.32 7.30 1nwbA20 ASP 53 H 0.03 0.27 0.39 -0.55 8.40 8.55 1nwbA20 ASP 53 HA -0.01 0.23 0.90 -0.75 4.63 4.99 1nwbA20 ASP 53 HB2 -0.01 0.03 0.04 -0.04 2.71 2.73 1nwbA20 ASP 53 HB3 -0.01 -0.11 0.03 -0.04 2.70 2.56 1nwbA20 ASP 54 H 0.02 0.14 0.01 -0.55 8.40 8.03 1nwbA20 ASP 54 HA 0.04 0.29 0.96 -0.75 4.63 5.17 1nwbA20 ASP 54 HB2 0.05 0.01 -0.05 -0.04 2.71 2.68 1nwbA20 ASP 54 HB3 0.03 -0.02 0.20 -0.04 2.70 2.86 1nwbA20 THR 55 H 0.02 0.31 -0.12 -0.55 8.28 7.94 1nwbA20 THR 55 HA 0.02 0.13 0.42 -0.75 4.39 4.20 1nwbA20 THR 55 HB 0.01 0.18 -0.18 -0.04 4.32 4.29 1nwbA20 THR 55 HG23 0.00 -0.02 -0.24 -0.04 1.22 0.92 1nwbA20 VAL 56 H 0.01 0.28 0.17 -0.55 8.24 8.15 1nwbA20 VAL 56 HA 0.02 0.13 0.76 -0.75 4.13 4.29 1nwbA20 VAL 56 HB 0.02 -0.02 -0.05 -0.04 2.12 2.03 1nwbA20 VAL 56 HG13 0.03 -0.04 -0.06 -0.04 0.97 0.85 1nwbA20 VAL 56 HG23 0.03 0.01 -0.10 -0.04 0.95 0.85 1nwbA20 GLU 57 H 0.02 0.10 0.13 -0.55 8.60 8.30 1nwbA20 GLU 57 HA 0.01 0.25 0.75 -0.75 4.29 4.55 1nwbA20 GLU 57 HB2 0.02 -0.07 -0.05 -0.04 2.09 1.94 1nwbA20 GLU 57 HB3 0.01 0.01 0.08 -0.04 1.99 2.06 1nwbA20 GLU 57 HG2 0.01 -0.06 -0.20 -0.04 2.34 2.04 1nwbA20 GLU 57 HG3 0.00 0.04 -0.09 -0.04 2.34 2.26 1nwbA20 GLU 58 H 0.02 0.18 0.12 -0.55 8.60 8.37 1nwbA20 GLU 58 HA 0.02 0.19 0.58 -0.75 4.29 4.33 1nwbA20 GLU 58 HB2 0.02 -0.01 0.14 -0.04 2.09 2.20 1nwbA20 GLU 58 HB3 0.02 0.02 0.11 -0.04 1.99 2.10 1nwbA20 GLU 58 HG2 0.02 0.01 0.16 -0.04 2.34 2.49 1nwbA20 GLU 58 HG3 0.02 0.03 0.08 -0.04 2.34 2.43 1nwbA20 GLY 59 H 0.03 -0.09 -0.85 -0.55 8.43 6.97 1nwbA20 GLY 59 HA2 0.05 0.15 0.35 -0.51 4.01 4.05 1nwbA20 GLY 59 HA3 0.04 0.02 0.35 -0.51 4.01 3.91 1nwbA20 ASP 60 H 0.04 0.24 0.04 -0.55 8.40 8.18 1nwbA20 ASP 60 HA 0.01 0.49 0.95 -0.75 4.63 5.33 1nwbA20 ASP 60 HB2 0.03 -0.10 0.20 -0.04 2.71 2.80 1nwbA20 ASP 60 HB3 0.04 0.10 -0.06 -0.04 2.70 2.74 1nwbA20 HIS 61 H 0.05 0.07 0.28 -0.55 8.41 8.26 1nwbA20 HIS 61 HA 0.15 0.18 0.59 -0.75 4.63 4.79 1nwbA20 HIS 61 HB2 -0.13 0.03 0.03 -0.04 3.26 3.16 1nwbA20 HIS 61 HB3 -0.11 -0.11 0.17 -0.04 3.20 3.11 1nwbA20 HIS 61 HD2 0.08 0.02 -0.12 -0.04 6.97 6.90 1nwbA20 HIS 61 HE1 -0.88 0.08 -0.04 -0.04 7.75 6.87 1nwbA20 VAL 62 H 0.25 0.27 0.31 -0.55 8.24 8.52 1nwbA20 VAL 62 HA 0.07 0.15 0.63 -0.75 4.13 4.22 1nwbA20 VAL 62 HB 0.11 0.06 0.25 -0.04 2.12 2.51 1nwbA20 VAL 62 HG13 0.09 -0.02 -0.02 -0.04 0.97 0.98 1nwbA20 VAL 62 HG23 0.06 -0.01 -0.01 -0.04 0.95 0.96 1nwbA20 PHE 63 H 0.05 0.69 0.40 -0.55 8.34 8.93 1nwbA20 PHE 63 HA 0.06 0.16 1.01 -0.75 4.62 5.10 1nwbA20 PHE 63 HB2 -0.67 0.08 -0.05 -0.04 3.15 2.47 1nwbA20 PHE 63 HB3 0.01 -0.12 0.11 -0.04 3.06 3.02 1nwbA20 PHE 63 HD2 0.09 -0.04 0.00 -0.04 7.28 7.29 1nwbA20 PHE 63 HE2 0.26 -0.06 0.08 -0.04 7.38 7.61 1nwbA20 PHE 63 HZ 0.16 -0.07 0.08 -0.04 7.32 7.44 1nwbA20 GLU 64 H 0.32 0.18 0.13 -0.55 8.60 8.68 1nwbA20 GLU 64 HA 0.14 0.08 0.69 -0.75 4.29 4.44 1nwbA20 GLU 64 HB2 0.11 -0.03 0.15 -0.04 2.09 2.29 1nwbA20 GLU 64 HB3 0.08 0.08 0.02 -0.04 1.99 2.13 1nwbA20 GLU 64 HG2 0.09 0.02 -0.07 -0.04 2.34 2.34 1nwbA20 GLU 64 HG3 0.12 -0.02 -0.04 -0.04 2.34 2.36 1nwbA20 TYR 65 H 0.17 0.87 0.38 -0.55 8.29 9.16 1nwbA20 TYR 65 HA -0.07 0.17 0.86 -0.75 4.56 4.76 1nwbA20 TYR 65 HB2 -0.05 0.16 -0.05 -0.04 3.06 3.08 1nwbA20 TYR 65 HB3 -0.05 -0.16 0.06 -0.04 2.98 2.80 1nwbA20 TYR 65 HD2 -0.15 -0.04 -0.07 -0.04 7.15 6.85 1nwbA20 TYR 65 HE2 -0.23 0.01 -0.01 -0.04 6.85 6.57 1nwbA20 ASP 66 H 0.32 0.12 0.10 -0.55 8.40 8.40 1nwbA20 ASP 66 HA 0.03 0.11 0.43 -0.75 4.63 4.45 1nwbA20 ASP 66 HB2 0.08 -0.01 0.16 -0.04 2.71 2.91 1nwbA20 ASP 66 HB3 0.10 -0.02 0.23 -0.04 2.70 2.97 1nwbA20 GLY 67 H 0.05 0.75 0.33 -0.55 8.43 9.00 1nwbA20 GLY 67 HA2 0.03 0.00 0.36 -0.51 4.01 3.90 1nwbA20 GLY 67 HA3 0.02 0.11 0.56 -0.51 4.01 4.19 1nwbA20 VAL 68 H 0.07 -0.00 -1.06 -0.55 8.24 6.69 1nwbA20 VAL 68 HA 0.02 0.26 0.72 -0.75 4.13 4.38 1nwbA20 VAL 68 HB -0.02 -0.13 -0.12 -0.04 2.12 1.81 1nwbA20 VAL 68 HG13 -0.03 0.06 -0.07 -0.04 0.97 0.89 1nwbA20 VAL 68 HG23 -0.01 0.06 -0.12 -0.04 0.95 0.83 1nwbA20 LYS 69 H 0.03 0.42 0.23 -0.55 8.42 8.54 1nwbA20 LYS 69 HA 0.11 0.20 1.11 -0.75 4.32 4.98 1nwbA20 LYS 69 HB2 0.06 0.01 -0.05 -0.04 1.87 1.84 1nwbA20 LYS 69 HB3 0.04 0.03 0.03 -0.04 1.79 1.85 1nwbA20 LYS 69 HG2 0.08 0.07 0.08 -0.04 1.46 1.65 1nwbA20 LYS 69 HG3 0.10 -0.06 -0.21 -0.04 1.46 1.24 1nwbA20 LYS 69 HD2 0.05 0.01 -0.10 -0.04 1.69 1.60 1nwbA20 LYS 69 HD3 0.06 -0.05 -0.06 -0.04 1.68 1.60 1nwbA20 LYS 69 HE2 0.05 -0.03 -0.08 -0.04 2.99 2.90 1nwbA20 LYS 69 HE3 0.06 -0.00 -0.09 -0.04 2.99 2.91 1nwbA20 VAL 70 H 0.11 0.69 0.43 -0.55 8.24 8.93 1nwbA20 VAL 70 HA 0.00 -0.07 1.14 -0.75 4.13 4.44 1nwbA20 VAL 70 HB 0.14 0.03 0.10 -0.04 2.12 2.35 1nwbA20 VAL 70 HG13 0.07 -0.01 0.02 -0.04 0.97 1.01 1nwbA20 VAL 70 HG23 -0.15 0.01 -0.20 -0.04 0.95 0.57 1nwbA20 VAL 71 H -0.00 1.00 0.50 -0.55 8.24 9.19 1nwbA20 VAL 71 HA -0.02 0.46 0.88 -0.75 4.13 4.69 1nwbA20 VAL 71 HB 0.01 -0.13 0.05 -0.04 2.12 2.02 1nwbA20 VAL 71 HG13 0.02 0.02 -0.38 -0.04 0.97 0.59 1nwbA20 VAL 71 HG23 -0.00 0.03 -0.17 -0.04 0.95 0.76 1nwbA20 ILE 72 H -0.02 -0.01 0.36 -0.55 8.25 8.03 1nwbA20 ILE 72 HA -0.09 0.11 0.94 -0.75 4.18 4.38 1nwbA20 ILE 72 HB -0.22 0.00 0.02 -0.04 1.89 1.66 1nwbA20 ILE 72 HG12 -0.39 0.04 -0.12 -0.04 1.49 0.98 1nwbA20 ILE 72 HG13 -0.11 -0.14 -1.08 -0.04 1.21 -0.17 1nwbA20 ILE 72 HG23 -0.29 0.04 0.05 -0.04 0.93 0.69 1nwbA20 ILE 72 HD13 -0.15 0.03 -0.13 -0.04 0.88 0.59 1nwbA20 ASP 73 H -0.07 0.23 0.23 -0.55 8.40 8.24 1nwbA20 ASP 73 HA -0.02 0.21 0.70 -0.75 4.63 4.77 1nwbA20 ASP 73 HB2 0.04 0.05 0.17 -0.04 2.71 2.93 1nwbA20 ASP 73 HB3 0.07 -0.18 0.12 -0.04 2.70 2.67 1nwbA20 PRO 74 HA -0.10 0.16 0.56 -0.51 4.44 4.56 1nwbA20 PRO 74 HB2 0.04 0.04 0.03 -0.04 2.28 2.36 1nwbA20 PRO 74 HB3 0.02 0.11 0.14 -0.04 2.02 2.25 1nwbA20 PRO 74 HG2 0.08 0.04 0.06 -0.04 2.03 2.17 1nwbA20 PRO 74 HG3 0.04 0.06 0.07 -0.04 2.03 2.17 1nwbA20 PRO 74 HD2 0.06 0.04 0.23 -0.04 3.68 3.97 1nwbA20 PRO 74 HD3 0.01 0.19 0.23 -0.04 3.65 4.04 1nwbA20 PHE 75 H 0.18 0.09 -0.13 -0.55 8.34 7.93 1nwbA20 PHE 75 HA 0.02 0.24 0.69 -0.75 4.62 4.81 1nwbA20 PHE 75 HB2 0.02 -0.03 0.06 -0.04 3.15 3.16 1nwbA20 PHE 75 HB3 0.06 0.02 -0.07 -0.04 3.06 3.02 1nwbA20 PHE 75 HD2 0.07 -0.01 -0.02 -0.04 7.28 7.27 1nwbA20 PHE 75 HE2 0.00 0.01 -0.01 -0.04 7.38 7.34 1nwbA20 PHE 75 HZ -0.01 0.01 -0.01 -0.04 7.32 7.27 1nwbA20 SER 76 H 0.08 0.07 -0.47 -0.55 8.46 7.60 1nwbA20 SER 76 HA 0.31 0.21 0.55 -0.75 4.49 4.80 1nwbA20 SER 76 HB2 0.10 -0.05 0.00 -0.04 3.95 3.96 1nwbA20 SER 76 HB3 -0.06 0.06 0.02 -0.04 3.93 3.90 1nwbA20 MET 77 H -0.07 0.15 -0.37 -0.55 8.47 7.63 1nwbA20 MET 77 HA -0.15 0.09 0.24 -0.75 4.52 3.94 1nwbA20 MET 77 HB2 -0.18 0.09 0.08 -0.04 2.15 2.09 1nwbA20 MET 77 HB3 -0.05 0.06 -0.05 -0.04 2.03 1.94 1nwbA20 MET 77 HG2 -0.23 0.01 -0.01 -0.04 2.63 2.35 1nwbA20 MET 77 HG3 -0.01 -0.03 -0.02 -0.04 2.56 2.46 1nwbA20 MET 77 HE3 -0.08 0.01 -0.06 -0.04 2.10 1.93 1nwbA20 PRO 78 HA -0.00 0.10 0.44 -0.51 4.44 4.47 1nwbA20 PRO 78 HB2 -0.14 0.05 0.03 -0.04 2.28 2.17 1nwbA20 PRO 78 HB3 -0.09 0.00 0.06 -0.04 2.02 1.95 1nwbA20 PRO 78 HG2 -0.31 0.13 -0.05 -0.04 2.03 1.76 1nwbA20 PRO 78 HG3 -0.22 0.03 0.03 -0.04 2.03 1.83 1nwbA20 PRO 78 HD2 -0.02 0.00 -0.90 -0.04 3.68 2.71 1nwbA20 PRO 78 HD3 -0.08 0.20 -0.00 -0.04 3.65 3.72 1nwbA20 TYR 79 H 0.16 0.14 -1.15 -0.55 8.29 6.90 1nwbA20 TYR 79 HA 0.12 0.19 0.84 -0.75 4.56 4.95 1nwbA20 TYR 79 HB2 0.16 0.08 -0.02 -0.04 3.06 3.24 1nwbA20 TYR 79 HB3 0.29 0.00 -0.06 -0.04 2.98 3.17 1nwbA20 TYR 79 HD2 0.25 0.01 0.06 -0.04 7.15 7.42 1nwbA20 TYR 79 HE2 0.09 -0.02 -0.03 -0.04 6.85 6.85 1nwbA20 VAL 80 H 0.11 0.23 -0.15 -0.55 8.24 7.88 1nwbA20 VAL 80 HA 0.12 0.14 0.55 -0.75 4.13 4.20 1nwbA20 VAL 80 HB -0.05 -0.07 0.06 -0.04 2.12 2.02 1nwbA20 VAL 80 HG13 -0.59 -0.02 -0.34 -0.04 0.97 -0.03 1nwbA20 VAL 80 HG23 -0.35 -0.05 -0.13 -0.04 0.95 0.38 1nwbA20 ASN 81 H 0.11 0.13 -0.10 -0.55 8.53 8.12 1nwbA20 ASN 81 HA 0.11 0.05 0.76 -0.75 4.76 4.92 1nwbA20 ASN 81 HB2 0.07 0.09 0.09 -0.04 2.88 3.08 1nwbA20 ASN 81 HB3 0.07 -0.02 0.13 -0.04 2.79 2.93 1nwbA20 ASN 81 HD21 0.04 0.01 -0.02 -0.04 7.03 7.02 1nwbA20 ASN 81 HD22 0.05 -0.04 -0.05 -0.04 7.74 7.66 1nwbA20 GLY 82 H 0.19 0.29 0.28 -0.55 8.43 8.64 1nwbA20 GLY 82 HA2 0.14 -0.02 0.32 -0.51 4.01 3.94 1nwbA20 GLY 82 HA3 0.10 0.01 0.42 -0.51 4.01 4.03 1nwbA20 ALA 83 H 0.24 0.30 0.04 -0.55 8.40 8.43 1nwbA20 ALA 83 HA 0.07 0.08 0.61 -0.75 4.34 4.35 1nwbA20 ALA 83 HB3 0.13 0.04 -0.15 -0.04 1.41 1.40 1nwbA20 GLU 84 H 0.01 0.36 0.25 -0.55 8.60 8.67 1nwbA20 GLU 84 HA -0.37 0.21 1.08 -0.75 4.29 4.45 1nwbA20 GLU 84 HB2 -0.12 -0.01 0.16 -0.04 2.09 2.08 1nwbA20 GLU 84 HB3 -0.09 -0.04 0.03 -0.04 1.99 1.86 1nwbA20 GLU 84 HG2 -0.01 0.11 0.07 -0.04 2.34 2.47 1nwbA20 GLU 84 HG3 -0.02 -0.12 -0.15 -0.04 2.34 2.00 1nwbA20 LEU 85 H -0.25 0.18 0.23 -0.55 8.37 7.98 1nwbA20 LEU 85 HA 0.04 0.24 1.17 -0.75 4.35 5.05 1nwbA20 LEU 85 HB2 0.11 0.10 0.03 -0.04 1.64 1.85 1nwbA20 LEU 85 HB3 0.07 -0.03 0.10 -0.04 1.64 1.74 1nwbA20 LEU 85 HG 0.14 -0.17 0.01 -0.04 1.64 1.57 1nwbA20 LEU 85 HD13 0.23 0.05 -0.21 -0.04 0.93 0.95 1nwbA20 LEU 85 HD23 0.22 0.02 -0.04 -0.04 0.89 1.05 1nwbA20 ASP 86 H 0.03 0.39 0.14 -0.55 8.40 8.43 1nwbA20 ASP 86 HA 0.03 -0.06 0.88 -0.75 4.63 4.73 1nwbA20 ASP 86 HB2 0.01 0.02 0.07 -0.04 2.71 2.77 1nwbA20 ASP 86 HB3 0.01 -0.02 0.02 -0.04 2.70 2.67 1nwbA20 TYR 87 H 0.17 0.07 0.19 -0.55 8.29 8.17 1nwbA20 TYR 87 HA 0.03 0.09 0.79 -0.75 4.56 4.72 1nwbA20 TYR 87 HB2 0.04 -0.04 0.14 -0.04 3.06 3.16 1nwbA20 TYR 87 HB3 0.01 -0.07 0.09 -0.04 2.98 2.97 1nwbA20 TYR 87 HD2 0.08 0.03 -0.07 -0.04 7.15 7.15 1nwbA20 TYR 87 HE2 0.21 -0.07 -0.03 -0.04 6.85 6.92 1nwbA20 VAL 88 H -0.32 0.28 0.06 -0.55 8.24 7.71 1nwbA20 VAL 88 HA -0.04 0.09 0.48 -0.75 4.13 3.91 1nwbA20 VAL 88 HB -0.27 -0.17 0.04 -0.04 2.12 1.68 1nwbA20 VAL 88 HG13 -0.09 -0.01 -0.14 -0.04 0.97 0.69 1nwbA20 VAL 88 HG23 -0.10 0.03 -0.13 -0.04 0.95 0.71 1nwbA20 VAL 89 H -0.01 0.20 0.16 -0.55 8.24 8.05 1nwbA20 VAL 89 HA 0.05 0.28 1.13 -0.75 4.13 4.84 1nwbA20 VAL 89 HB 0.02 -0.06 0.14 -0.04 2.12 2.19 1nwbA20 VAL 89 HG13 0.04 0.03 -0.02 -0.04 0.97 0.98 1nwbA20 VAL 89 HG23 0.09 0.03 -0.27 -0.04 0.95 0.75 1nwbA20 ASP 90 H 0.03 0.56 0.06 -0.55 8.40 8.50 1nwbA20 ASP 90 HA 0.04 0.15 0.46 -0.75 4.63 4.52 1nwbA20 ASP 90 HB2 -0.00 -0.06 -0.23 -0.04 2.71 2.38 1nwbA20 ASP 90 HB3 0.04 -0.11 0.10 -0.04 2.70 2.70 1nwbA20 PHE 91 H 0.17 0.11 0.08 -0.55 8.34 8.15 1nwbA20 PHE 91 HA -0.01 0.07 0.31 -0.75 4.62 4.24 1nwbA20 PHE 91 HB2 -0.03 0.01 -0.10 -0.04 3.15 2.99 1nwbA20 PHE 91 HB3 -0.02 -0.03 0.01 -0.04 3.06 2.98 1nwbA20 PHE 91 HD2 -0.01 0.01 0.06 -0.04 7.28 7.30 1nwbA20 PHE 91 HE2 -0.00 0.03 0.02 -0.04 7.38 7.38 1nwbA20 PHE 91 HZ -0.00 0.03 0.01 -0.04 7.32 7.32 1nwbA20 MET 92 H -0.25 0.08 0.16 -0.55 8.47 7.91 1nwbA20 MET 92 HA -0.13 0.19 0.68 -0.75 4.52 4.51 1nwbA20 MET 92 HB2 -0.41 -0.07 0.14 -0.04 2.15 1.76 1nwbA20 MET 92 HB3 -0.07 0.03 0.13 -0.04 2.03 2.07 1nwbA20 MET 92 HG2 -0.12 0.04 0.08 -0.04 2.63 2.58 1nwbA20 MET 92 HG3 -0.21 0.05 0.04 -0.04 2.56 2.39 1nwbA20 MET 92 HE3 -0.22 0.01 -0.02 -0.04 2.10 1.83 1nwbA20 GLY 93 H 0.12 0.21 -0.38 -0.55 8.43 7.84 1nwbA20 GLY 93 HA2 0.10 0.14 0.64 -0.51 4.01 4.37 1nwbA20 GLY 93 HA3 0.12 -0.07 0.34 -0.51 4.01 3.88 1nwbA20 GLY 94 H 0.01 0.25 0.15 -0.55 8.43 8.29 1nwbA20 GLY 94 HA2 -0.05 -0.16 0.18 -0.51 4.01 3.47 1nwbA20 GLY 94 HA3 -0.03 0.44 0.58 -0.51 4.01 4.49 1nwbA20 GLY 95 H -0.42 0.35 0.07 -0.55 8.43 7.89 1nwbA20 GLY 95 HA2 -1.07 0.21 0.83 -0.51 4.01 3.47 1nwbA20 GLY 95 HA3 -0.49 0.02 0.28 -0.51 4.01 3.31 1nwbA20 PHE 96 H -0.54 0.24 0.17 -0.55 8.34 7.66 1nwbA20 PHE 96 HA -0.38 0.15 1.05 -0.75 4.62 4.68 1nwbA20 PHE 96 HB2 -0.13 -0.02 -0.04 -0.04 3.15 2.91 1nwbA20 PHE 96 HB3 -0.07 0.21 -0.13 -0.04 3.06 3.03 1nwbA20 PHE 96 HD2 -0.16 0.06 -0.06 -0.04 7.28 7.08 1nwbA20 PHE 96 HE2 0.06 0.00 -0.03 -0.04 7.38 7.37 1nwbA20 PHE 96 HZ 0.01 0.04 -0.04 -0.04 7.32 7.29 1nwbA20 THR 97 H 0.02 0.33 0.18 -0.55 8.28 8.27 1nwbA20 THR 97 HA -0.02 0.16 0.86 -0.75 4.39 4.63 1nwbA20 THR 97 HB -0.02 0.24 0.11 -0.04 4.32 4.60 1nwbA20 THR 97 HG23 -0.01 0.01 -0.03 -0.04 1.22 1.15 1nwbA20 ILE 98 H -0.01 0.27 0.22 -0.55 8.25 8.19 1nwbA20 ILE 98 HA 0.07 0.12 1.17 -0.75 4.18 4.78 1nwbA20 ILE 98 HB 0.04 0.04 0.12 -0.04 1.89 2.04 1nwbA20 ILE 98 HG12 0.15 -0.19 -0.35 -0.04 1.49 1.06 1nwbA20 ILE 98 HG13 0.34 0.10 -0.03 -0.04 1.21 1.58 1nwbA20 ILE 98 HG23 0.16 0.05 -0.07 -0.04 0.93 1.02 1nwbA20 ILE 98 HD13 0.10 0.04 0.03 -0.04 0.88 1.01 1nwbA20 ARG 99 H 0.04 0.55 0.34 -0.55 8.46 8.84 1nwbA20 ARG 99 HA 0.04 0.21 1.09 -0.75 4.34 4.93 1nwbA20 ARG 99 HB2 0.01 -0.08 0.04 -0.04 1.90 1.83 1nwbA20 ARG 99 HB3 0.02 0.04 -0.07 -0.04 1.80 1.74 1nwbA20 ARG 99 HG2 0.02 0.07 0.07 -0.04 1.67 1.79 1nwbA20 ARG 99 HG3 0.01 -0.04 -0.17 -0.04 1.67 1.43 1nwbA20 ARG 99 HD2 0.00 -0.07 -0.05 -0.04 3.22 3.06 1nwbA20 ARG 99 HD3 0.01 0.00 -0.05 -0.04 3.22 3.14 1nwbA20 ASN 100 H 0.05 0.20 0.22 -0.55 8.53 8.45 1nwbA20 ASN 100 HA 0.06 0.28 1.07 -0.75 4.76 5.41 1nwbA20 ASN 100 HB2 0.07 -0.04 0.07 -0.04 2.88 2.94 1nwbA20 ASN 100 HB3 0.06 0.00 -0.04 -0.04 2.79 2.77 1nwbA20 ASN 100 HD21 0.07 -0.02 0.02 -0.04 7.03 7.06 1nwbA20 ASN 100 HD22 0.10 0.04 -0.01 -0.04 7.74 7.83 1nwbA20 PRO 101 HA 0.03 0.12 0.35 -0.51 4.44 4.43 1nwbA20 PRO 101 HB2 0.03 0.02 0.08 -0.04 2.28 2.37 1nwbA20 PRO 101 HB3 0.03 -0.00 0.04 -0.04 2.02 2.05 1nwbA20 PRO 101 HG2 0.05 0.04 0.11 -0.04 2.03 2.19 1nwbA20 PRO 101 HG3 0.05 0.11 0.09 -0.04 2.03 2.24 1nwbA20 PRO 101 HD2 0.06 0.13 0.21 -0.04 3.68 4.03 1nwbA20 PRO 101 HD3 0.06 0.17 0.30 -0.04 3.65 4.13