============================================================================= 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 -3.966 7.659 1.780 -99.200 -91.000 PHE 10 1.000 -1.730 5.461 -3.856 -99.200 -91.000 PHE 46 1.000 11.950 15.657 -2.147 -99.200 -91.000 TYR 48 0.840 5.108 9.660 -0.758 -99.200 -91.000 PHE 52 1.000 4.784 -7.003 2.681 -99.200 -91.000 HIS 61 0.900 -7.165 8.480 7.147 -99.200 -91.000 PHE 63 1.000 -8.999 3.325 0.233 -99.200 -91.000 TYR 65 0.840 -4.857 -1.222 -3.488 -99.200 -91.000 PHE 75 1.000 2.588 15.164 10.726 -99.200 -91.000 TYR 79 0.840 5.002 14.747 2.069 -99.200 -91.000 TYR 87 0.840 7.297 -0.933 -6.109 -99.200 -91.000 PHE 91 1.000 20.853 -4.212 -12.012 -99.200 -91.000 PHE 96 1.000 10.957 2.431 -3.607 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nwbA13 MET 1 H -0.01 0.00 0.03 -0.55 8.47 7.95 1nwbA13 MET 1 HA -0.00 -0.08 0.16 -0.75 4.52 3.85 1nwbA13 MET 1 HB2 -0.00 -0.02 0.05 -0.04 2.15 2.14 1nwbA13 MET 1 HB3 -0.00 0.03 0.12 -0.04 2.03 2.14 1nwbA13 MET 1 HG2 -0.00 -0.00 0.00 -0.04 2.63 2.59 1nwbA13 MET 1 HG3 -0.00 -0.02 0.03 -0.04 2.56 2.52 1nwbA13 MET 1 HE3 -0.00 -0.00 0.00 -0.04 2.10 2.05 1nwbA13 GLN 2 H -0.01 0.04 0.06 -0.55 8.47 8.02 1nwbA13 GLN 2 HA -0.01 -0.02 0.39 -0.75 4.36 3.97 1nwbA13 GLN 2 HB2 -0.00 -0.06 -0.29 -0.04 2.15 1.76 1nwbA13 GLN 2 HB3 -0.00 0.07 0.25 -0.04 2.02 2.30 1nwbA13 GLN 2 HG2 -0.00 0.01 0.01 -0.04 2.40 2.37 1nwbA13 GLN 2 HG3 -0.00 -0.02 0.06 -0.04 2.39 2.38 1nwbA13 GLN 2 HE21 -0.00 0.01 -0.00 -0.04 6.97 6.94 1nwbA13 GLN 2 HE22 -0.00 -0.01 -0.01 -0.04 7.69 7.63 1nwbA13 GLU 3 H -0.01 0.16 0.09 -0.55 8.60 8.29 1nwbA13 GLU 3 HA -0.01 0.21 0.76 -0.75 4.29 4.50 1nwbA13 GLU 3 HB2 -0.01 -0.05 -0.27 -0.04 2.09 1.72 1nwbA13 GLU 3 HB3 -0.01 0.00 -0.18 -0.04 1.99 1.75 1nwbA13 GLU 3 HG2 -0.01 -0.05 0.09 -0.04 2.34 2.33 1nwbA13 GLU 3 HG3 -0.01 0.22 -0.08 -0.04 2.34 2.44 1nwbA13 GLN 4 H -0.02 0.21 0.09 -0.55 8.47 8.21 1nwbA13 GLN 4 HA -0.03 0.13 0.88 -0.75 4.36 4.59 1nwbA13 GLN 4 HB2 -0.01 0.01 0.08 -0.04 2.15 2.18 1nwbA13 GLN 4 HB3 -0.03 0.05 -0.09 -0.04 2.02 1.90 1nwbA13 GLN 4 HG2 -0.01 -0.01 0.03 -0.04 2.40 2.37 1nwbA13 GLN 4 HG3 -0.00 0.03 0.01 -0.04 2.39 2.39 1nwbA13 GLN 4 HE21 0.01 -0.03 0.04 -0.04 6.97 6.95 1nwbA13 GLN 4 HE22 0.07 0.01 0.01 -0.04 7.69 7.74 1nwbA13 ALA 5 H -0.07 0.14 0.12 -0.55 8.40 8.05 1nwbA13 ALA 5 HA -0.08 0.01 0.36 -0.75 4.34 3.87 1nwbA13 ALA 5 HB3 -0.11 0.02 0.10 -0.04 1.41 1.38 1nwbA13 GLN 6 H -0.07 0.14 0.14 -0.55 8.47 8.13 1nwbA13 GLN 6 HA -0.25 0.14 0.88 -0.75 4.36 4.39 1nwbA13 GLN 6 HB2 -0.03 0.10 0.08 -0.04 2.15 2.26 1nwbA13 GLN 6 HB3 0.03 0.06 0.30 -0.04 2.02 2.36 1nwbA13 GLN 6 HG2 0.04 -0.05 0.30 -0.04 2.40 2.65 1nwbA13 GLN 6 HG3 0.00 -0.01 0.22 -0.04 2.39 2.56 1nwbA13 GLN 6 HE21 0.00 -0.01 0.06 -0.04 6.97 6.98 1nwbA13 GLN 6 HE22 0.00 -0.04 0.00 -0.04 7.69 7.62 1nwbA13 GLN 7 H -0.09 0.13 -0.25 -0.55 8.47 7.71 1nwbA13 GLN 7 HA 0.49 0.30 0.97 -0.75 4.36 5.36 1nwbA13 GLN 7 HB2 0.38 0.05 -0.01 -0.04 2.15 2.53 1nwbA13 GLN 7 HB3 0.17 0.02 -0.05 -0.04 2.02 2.11 1nwbA13 GLN 7 HG2 0.01 -0.11 0.10 -0.04 2.40 2.36 1nwbA13 GLN 7 HG3 0.06 0.02 0.10 -0.04 2.39 2.53 1nwbA13 GLN 7 HE21 0.02 -0.11 -0.02 -0.04 6.97 6.82 1nwbA13 GLN 7 HE22 0.02 0.03 -0.02 -0.04 7.69 7.68 1nwbA13 PHE 8 H -0.33 0.26 -0.12 -0.55 8.34 7.59 1nwbA13 PHE 8 HA -0.16 0.08 0.65 -0.75 4.62 4.43 1nwbA13 PHE 8 HB2 -0.14 0.07 -0.02 -0.04 3.15 3.02 1nwbA13 PHE 8 HB3 -0.69 -0.00 0.01 -0.04 3.06 2.34 1nwbA13 PHE 8 HD2 -0.16 -0.06 -0.35 -0.04 7.28 6.68 1nwbA13 PHE 8 HE2 -0.24 0.06 -0.11 -0.04 7.38 7.05 1nwbA13 PHE 8 HZ -0.25 0.02 -0.15 -0.04 7.32 6.90 1nwbA13 ILE 9 H -0.46 0.16 0.18 -0.55 8.25 7.57 1nwbA13 ILE 9 HA -0.04 0.11 0.69 -0.75 4.18 4.18 1nwbA13 ILE 9 HB -0.15 -0.05 0.25 -0.04 1.89 1.90 1nwbA13 ILE 9 HG12 -0.09 0.07 0.03 -0.04 1.49 1.45 1nwbA13 ILE 9 HG13 -0.03 -0.00 0.04 -0.04 1.21 1.17 1nwbA13 ILE 9 HG23 0.02 -0.01 -0.02 -0.04 0.93 0.88 1nwbA13 ILE 9 HD13 0.09 0.01 -0.11 -0.04 0.88 0.83 1nwbA13 PHE 10 H 0.19 0.34 0.26 -0.55 8.34 8.58 1nwbA13 PHE 10 HA 0.10 0.15 0.65 -0.75 4.62 4.77 1nwbA13 PHE 10 HB2 0.45 0.14 -0.28 -0.04 3.15 3.42 1nwbA13 PHE 10 HB3 0.17 -0.00 -0.14 -0.04 3.06 3.05 1nwbA13 PHE 10 HD2 0.11 0.14 -0.04 -0.04 7.28 7.45 1nwbA13 PHE 10 HE2 0.09 -0.07 -0.18 -0.04 7.38 7.19 1nwbA13 PHE 10 HZ 0.09 -0.02 -0.04 -0.04 7.32 7.30 1nwbA13 LYS 11 H -0.13 0.55 0.27 -0.55 8.42 8.56 1nwbA13 LYS 11 HA -0.21 0.16 0.97 -0.75 4.32 4.49 1nwbA13 LYS 11 HB2 -0.03 -0.00 0.08 -0.04 1.87 1.87 1nwbA13 LYS 11 HB3 -0.04 -0.01 0.01 -0.04 1.79 1.70 1nwbA13 LYS 11 HG2 0.04 -0.13 -0.69 -0.04 1.46 0.64 1nwbA13 LYS 11 HG3 0.03 0.00 -0.13 -0.04 1.46 1.32 1nwbA13 LYS 11 HD2 0.03 -0.03 -0.04 -0.04 1.69 1.60 1nwbA13 LYS 11 HD3 0.00 -0.02 0.05 -0.04 1.68 1.67 1nwbA13 LYS 11 HE2 0.07 0.15 0.13 -0.04 2.99 3.30 1nwbA13 LYS 11 HE3 0.10 -0.11 -0.13 -0.04 2.99 2.81 1nwbA13 VAL 12 H -0.26 0.24 0.13 -0.55 8.24 7.80 1nwbA13 VAL 12 HA -0.19 0.12 1.07 -0.75 4.13 4.38 1nwbA13 VAL 12 HB -0.64 0.02 -0.04 -0.04 2.12 1.42 1nwbA13 VAL 12 HG13 -0.02 -0.02 -0.07 -0.04 0.97 0.82 1nwbA13 VAL 12 HG23 0.21 -0.04 0.19 -0.04 0.95 1.27 1nwbA13 THR 13 H 0.03 0.29 0.25 -0.55 8.28 8.30 1nwbA13 THR 13 HA 0.01 0.14 0.51 -0.75 4.39 4.30 1nwbA13 THR 13 HB 0.03 -0.03 0.15 -0.04 4.32 4.43 1nwbA13 THR 13 HG23 0.04 0.04 0.04 -0.04 1.22 1.30 1nwbA13 ASP 14 H 0.01 0.24 0.24 -0.55 8.40 8.33 1nwbA13 ASP 14 HA -0.04 0.10 0.40 -0.75 4.63 4.34 1nwbA13 ASP 14 HB2 0.00 -0.00 0.18 -0.04 2.71 2.85 1nwbA13 ASP 14 HB3 -0.01 0.05 -0.01 -0.04 2.70 2.69 1nwbA13 LYS 15 H 0.01 0.01 -0.49 -0.55 8.42 7.40 1nwbA13 LYS 15 HA 0.00 0.10 0.40 -0.75 4.32 4.07 1nwbA13 LYS 15 HB2 0.04 -0.07 0.08 -0.04 1.87 1.88 1nwbA13 LYS 15 HB3 0.08 0.16 0.04 -0.04 1.79 2.03 1nwbA13 LYS 15 HG2 0.05 0.00 0.04 -0.04 1.46 1.52 1nwbA13 LYS 15 HG3 0.03 -0.01 0.03 -0.04 1.46 1.47 1nwbA13 LYS 15 HD2 0.06 -0.01 0.05 -0.04 1.69 1.75 1nwbA13 LYS 15 HD3 0.10 0.06 0.04 -0.04 1.68 1.85 1nwbA13 LYS 15 HE2 0.04 -0.05 0.08 -0.04 2.99 3.02 1nwbA13 LYS 15 HE3 0.04 0.02 0.03 -0.04 2.99 3.03 1nwbA13 ALA 16 H 0.02 0.31 -0.09 -0.55 8.40 8.10 1nwbA13 ALA 16 HA -0.12 0.10 0.45 -0.75 4.34 4.03 1nwbA13 ALA 16 HB3 0.09 -0.02 0.15 -0.04 1.41 1.58 1nwbA13 VAL 17 H -0.14 0.36 -0.11 -0.55 8.24 7.80 1nwbA13 VAL 17 HA -0.29 0.10 0.41 -0.75 4.13 3.60 1nwbA13 VAL 17 HB -0.27 0.00 0.09 -0.04 2.12 1.90 1nwbA13 VAL 17 HG13 -0.20 0.01 -0.10 -0.04 0.97 0.63 1nwbA13 VAL 17 HG23 -1.39 0.00 -0.02 -0.04 0.95 -0.50 1nwbA13 GLU 18 H -0.09 0.90 0.07 -0.55 8.60 8.93 1nwbA13 GLU 18 HA -0.06 0.02 0.37 -0.75 4.29 3.87 1nwbA13 GLU 18 HB2 -0.03 -0.00 0.15 -0.04 2.09 2.16 1nwbA13 GLU 18 HB3 -0.03 0.01 0.10 -0.04 1.99 2.03 1nwbA13 GLU 18 HG2 -0.02 -0.03 0.10 -0.04 2.34 2.35 1nwbA13 GLU 18 HG3 -0.01 -0.02 0.01 -0.04 2.34 2.28 1nwbA13 GLU 19 H -0.12 0.31 -0.81 -0.55 8.60 7.44 1nwbA13 GLU 19 HA -0.07 -0.02 0.44 -0.75 4.29 3.89 1nwbA13 GLU 19 HB2 -0.17 0.05 0.10 -0.04 2.09 2.03 1nwbA13 GLU 19 HB3 -0.40 0.25 0.18 -0.04 1.99 1.98 1nwbA13 GLU 19 HG2 -0.84 -0.01 -0.06 -0.04 2.34 1.40 1nwbA13 GLU 19 HG3 -0.32 -0.01 -0.27 -0.04 2.34 1.69 1nwbA13 ILE 20 H -0.11 0.52 -0.18 -0.55 8.25 7.93 1nwbA13 ILE 20 HA 0.05 0.02 0.44 -0.75 4.18 3.93 1nwbA13 ILE 20 HB -0.02 0.08 0.05 -0.04 1.89 1.96 1nwbA13 ILE 20 HG12 -0.14 0.11 0.29 -0.04 1.49 1.71 1nwbA13 ILE 20 HG13 -0.04 -0.07 -0.02 -0.04 1.21 1.04 1nwbA13 ILE 20 HG23 0.27 -0.01 -0.06 -0.04 0.93 1.08 1nwbA13 ILE 20 HD13 -0.18 -0.05 -0.09 -0.04 0.88 0.52 1nwbA13 LYS 21 H -0.02 0.31 -0.32 -0.55 8.42 7.82 1nwbA13 LYS 21 HA 0.02 0.13 0.55 -0.75 4.32 4.27 1nwbA13 LYS 21 HB2 -0.02 0.08 0.15 -0.04 1.87 2.04 1nwbA13 LYS 21 HB3 -0.00 -0.02 0.05 -0.04 1.79 1.78 1nwbA13 LYS 21 HG2 -0.02 0.06 -0.07 -0.04 1.46 1.39 1nwbA13 LYS 21 HG3 -0.04 0.01 -0.08 -0.04 1.46 1.30 1nwbA13 LYS 21 HD2 -0.01 -0.02 0.02 -0.04 1.69 1.64 1nwbA13 LYS 21 HD3 -0.01 0.35 0.03 -0.04 1.68 2.01 1nwbA13 LYS 21 HE2 -0.02 -0.06 0.01 -0.04 2.99 2.88 1nwbA13 LYS 21 HE3 -0.04 -0.08 -0.04 -0.04 2.99 2.79 1nwbA13 LYS 22 H -0.00 0.43 -0.13 -0.55 8.42 8.16 1nwbA13 LYS 22 HA 0.02 0.06 0.52 -0.75 4.32 4.16 1nwbA13 LYS 22 HB2 0.00 -0.02 0.08 -0.04 1.87 1.89 1nwbA13 LYS 22 HB3 -0.01 0.07 0.22 -0.04 1.79 2.03 1nwbA13 LYS 22 HG2 0.00 0.04 -0.12 -0.04 1.46 1.33 1nwbA13 LYS 22 HG3 0.01 -0.04 -0.21 -0.04 1.46 1.18 1nwbA13 LYS 22 HD2 0.01 -0.01 -0.02 -0.04 1.69 1.63 1nwbA13 LYS 22 HD3 0.01 -0.02 -0.03 -0.04 1.68 1.60 1nwbA13 LYS 22 HE2 0.01 -0.03 -0.04 -0.04 2.99 2.90 1nwbA13 LYS 22 HE3 0.01 0.02 -0.07 -0.04 2.99 2.91 1nwbA13 VAL 23 H 0.02 0.78 0.02 -0.55 8.24 8.50 1nwbA13 VAL 23 HA 0.01 0.03 0.34 -0.75 4.13 3.76 1nwbA13 VAL 23 HB -0.03 0.07 0.13 -0.04 2.12 2.25 1nwbA13 VAL 23 HG13 -0.36 -0.01 -0.15 -0.04 0.97 0.41 1nwbA13 VAL 23 HG23 -0.09 0.01 0.04 -0.04 0.95 0.87 1nwbA13 ALA 24 H 0.21 0.29 -0.62 -0.55 8.40 7.73 1nwbA13 ALA 24 HA 0.31 0.03 0.50 -0.75 4.34 4.42 1nwbA13 ALA 24 HB3 0.02 0.07 0.12 -0.04 1.41 1.57 1nwbA13 GLN 25 H 0.06 0.64 -0.07 -0.55 8.47 8.56 1nwbA13 GLN 25 HA 0.02 -0.00 0.42 -0.75 4.36 4.05 1nwbA13 GLN 25 HB2 0.02 0.06 0.33 -0.04 2.15 2.52 1nwbA13 GLN 25 HB3 0.02 -0.08 0.04 -0.04 2.02 1.96 1nwbA13 GLN 25 HG2 0.01 -0.07 0.09 -0.04 2.40 2.39 1nwbA13 GLN 25 HG3 0.01 0.19 0.13 -0.04 2.39 2.69 1nwbA13 GLN 25 HE21 0.01 0.05 -0.19 -0.04 6.97 6.79 1nwbA13 GLN 25 HE22 0.00 -0.07 -0.04 -0.04 7.69 7.54 1nwbA13 GLU 26 H 0.05 0.54 -0.46 -0.55 8.60 8.18 1nwbA13 GLU 26 HA 0.03 0.06 0.57 -0.75 4.29 4.19 1nwbA13 GLU 26 HB2 0.03 0.11 0.06 -0.04 2.09 2.25 1nwbA13 GLU 26 HB3 0.03 0.05 0.01 -0.04 1.99 2.04 1nwbA13 GLU 26 HG2 0.02 -0.01 0.13 -0.04 2.34 2.44 1nwbA13 GLU 26 HG3 0.02 -0.05 0.02 -0.04 2.34 2.28 1nwbA13 ASN 27 H 0.07 0.52 -0.56 -0.55 8.53 8.01 1nwbA13 ASN 27 HA 0.05 0.17 0.94 -0.75 4.76 5.16 1nwbA13 ASN 27 HB2 0.16 0.04 0.18 -0.04 2.88 3.22 1nwbA13 ASN 27 HB3 0.09 -0.09 0.16 -0.04 2.79 2.91 1nwbA13 ASN 27 HD21 0.17 0.57 0.09 -0.04 7.03 7.82 1nwbA13 ASN 27 HD22 0.05 -0.12 -0.02 -0.04 7.74 7.61 1nwbA13 ASN 28 H 0.03 0.25 -0.20 -0.55 8.53 8.06 1nwbA13 ASN 28 HA 0.01 0.04 0.30 -0.75 4.76 4.35 1nwbA13 ASN 28 HB2 0.01 -0.03 -0.29 -0.04 2.88 2.54 1nwbA13 ASN 28 HB3 0.01 0.05 0.19 -0.04 2.79 3.00 1nwbA13 ASN 28 HD21 0.00 0.00 0.05 -0.04 7.03 7.05 1nwbA13 ASN 28 HD22 0.00 -0.04 0.03 -0.04 7.74 7.69 1nwbA13 ILE 29 H 0.01 0.63 -0.25 -0.55 8.25 8.09 1nwbA13 ILE 29 HA -0.05 0.13 0.82 -0.75 4.18 4.32 1nwbA13 ILE 29 HB -0.07 -0.03 0.08 -0.04 1.89 1.83 1nwbA13 ILE 29 HG12 -0.03 0.01 -0.08 -0.04 1.49 1.34 1nwbA13 ILE 29 HG13 0.02 0.24 -0.21 -0.04 1.21 1.22 1nwbA13 ILE 29 HG23 -0.28 -0.02 -0.26 -0.04 0.93 0.33 1nwbA13 ILE 29 HD13 0.01 -0.02 -0.02 -0.04 0.88 0.81 1nwbA13 GLU 30 H -0.05 0.19 0.10 -0.55 8.60 8.29 1nwbA13 GLU 30 HA -0.04 0.25 0.85 -0.75 4.29 4.59 1nwbA13 GLU 30 HB2 -0.03 0.02 0.04 -0.04 2.09 2.08 1nwbA13 GLU 30 HB3 -0.03 -0.01 0.07 -0.04 1.99 1.98 1nwbA13 GLU 30 HG2 -0.02 0.02 0.10 -0.04 2.34 2.40 1nwbA13 GLU 30 HG3 -0.02 0.04 -0.05 -0.04 2.34 2.27 1nwbA13 ASN 31 H -0.12 0.01 -0.31 -0.55 8.53 7.56 1nwbA13 ASN 31 HA -0.08 0.23 0.66 -0.75 4.76 4.81 1nwbA13 ASN 31 HB2 -0.06 0.01 -0.21 -0.04 2.88 2.58 1nwbA13 ASN 31 HB3 -0.08 -0.03 0.14 -0.04 2.79 2.78 1nwbA13 ASN 31 HD21 -0.06 -0.03 0.00 -0.04 7.03 6.90 1nwbA13 ASN 31 HD22 -0.03 -0.02 -0.06 -0.04 7.74 7.58 1nwbA13 PRO 32 HA -0.89 0.03 0.52 -0.51 4.44 3.60 1nwbA13 PRO 32 HB2 -0.29 0.02 -0.05 -0.04 2.28 1.91 1nwbA13 PRO 32 HB3 -1.08 0.02 0.02 -0.04 2.02 0.94 1nwbA13 PRO 32 HG2 -0.07 -0.02 -0.03 -0.04 2.03 1.87 1nwbA13 PRO 32 HG3 -0.10 0.12 -0.00 -0.04 2.03 2.01 1nwbA13 PRO 32 HD2 -0.10 0.11 0.03 -0.04 3.68 3.67 1nwbA13 PRO 32 HD3 -0.13 0.10 -0.34 -0.04 3.65 3.24 1nwbA13 ILE 33 H -0.31 0.14 0.15 -0.55 8.25 7.68 1nwbA13 ILE 33 HA -0.01 0.27 0.67 -0.75 4.18 4.36 1nwbA13 ILE 33 HB -0.03 -0.05 0.08 -0.04 1.89 1.85 1nwbA13 ILE 33 HG12 0.00 -0.05 -0.15 -0.04 1.49 1.25 1nwbA13 ILE 33 HG13 -0.03 0.01 -0.23 -0.04 1.21 0.92 1nwbA13 ILE 33 HG23 0.04 -0.01 -0.26 -0.04 0.93 0.66 1nwbA13 ILE 33 HD13 -0.04 0.01 -0.04 -0.04 0.88 0.78 1nwbA13 LEU 34 H 0.08 0.56 0.30 -0.55 8.37 8.77 1nwbA13 LEU 34 HA 0.17 0.25 0.85 -0.75 4.35 4.87 1nwbA13 LEU 34 HB2 0.14 0.03 0.02 -0.04 1.64 1.79 1nwbA13 LEU 34 HB3 0.10 -0.05 0.18 -0.04 1.64 1.83 1nwbA13 LEU 34 HG 0.05 0.06 -0.14 -0.04 1.64 1.57 1nwbA13 LEU 34 HD13 0.06 -0.05 -0.00 -0.04 0.93 0.89 1nwbA13 LEU 34 HD23 0.04 -0.01 -0.10 -0.04 0.89 0.79 1nwbA13 ARG 35 H 0.06 0.33 0.31 -0.55 8.46 8.61 1nwbA13 ARG 35 HA -0.02 0.41 1.08 -0.75 4.34 5.05 1nwbA13 ARG 35 HB2 0.02 0.09 -0.01 -0.04 1.90 1.95 1nwbA13 ARG 35 HB3 0.02 0.05 0.14 -0.04 1.80 1.96 1nwbA13 ARG 35 HG2 -0.01 -0.08 -0.37 -0.04 1.67 1.17 1nwbA13 ARG 35 HG3 -0.03 -0.05 -0.18 -0.04 1.67 1.37 1nwbA13 ARG 35 HD2 0.01 -0.05 -0.12 -0.04 3.22 3.02 1nwbA13 ARG 35 HD3 0.01 0.17 -0.01 -0.04 3.22 3.35 1nwbA13 ILE 36 H -0.12 0.33 0.32 -0.55 8.25 8.23 1nwbA13 ILE 36 HA -0.08 0.20 0.73 -0.75 4.18 4.27 1nwbA13 ILE 36 HB -0.34 -0.03 0.19 -0.04 1.89 1.67 1nwbA13 ILE 36 HG12 -0.54 -0.00 -0.10 -0.04 1.49 0.81 1nwbA13 ILE 36 HG13 -0.23 0.04 -0.10 -0.04 1.21 0.87 1nwbA13 ILE 36 HG23 -0.35 -0.02 -0.18 -0.04 0.93 0.34 1nwbA13 ILE 36 HD13 -0.12 0.05 -0.25 -0.04 0.88 0.52 1nwbA13 ARG 37 H -0.01 0.40 0.16 -0.55 8.46 8.46 1nwbA13 ARG 37 HA 0.00 0.10 0.98 -0.75 4.34 4.67 1nwbA13 ARG 37 HB2 -0.02 0.02 -0.20 -0.04 1.90 1.65 1nwbA13 ARG 37 HB3 -0.04 0.03 -0.04 -0.04 1.80 1.70 1nwbA13 ARG 37 HG2 -0.02 -0.07 0.01 -0.04 1.67 1.55 1nwbA13 ARG 37 HG3 -0.02 -0.02 -0.09 -0.04 1.67 1.49 1nwbA13 ARG 37 HD2 -0.07 -0.07 -0.53 -0.04 3.22 2.51 1nwbA13 ARG 37 HD3 -0.07 0.20 -0.26 -0.04 3.22 3.06 1nwbA13 VAL 38 H -0.01 0.10 0.04 -0.55 8.24 7.83 1nwbA13 VAL 38 HA -0.27 0.07 0.38 -0.75 4.13 3.55 1nwbA13 VAL 38 HB -0.21 -0.01 0.10 -0.04 2.12 1.96 1nwbA13 VAL 38 HG13 -0.78 0.02 -0.16 -0.04 0.97 0.01 1nwbA13 VAL 38 HG23 -0.20 -0.01 -0.04 -0.04 0.95 0.67 1nwbA13 VAL 39 H -0.30 0.27 0.31 -0.55 8.24 7.97 1nwbA13 VAL 39 HA -0.13 0.22 0.88 -0.75 4.13 4.35 1nwbA13 VAL 39 HB -0.17 0.04 0.05 -0.04 2.12 2.00 1nwbA13 VAL 39 HG13 -0.23 0.03 0.17 -0.04 0.97 0.89 1nwbA13 VAL 39 HG23 -0.10 0.01 -0.10 -0.04 0.95 0.72 1nwbA13 PRO 40 HA -0.03 0.05 0.50 -0.51 4.44 4.46 1nwbA13 PRO 40 HB2 -0.04 0.04 0.11 -0.04 2.28 2.35 1nwbA13 PRO 40 HB3 -0.14 0.02 0.04 -0.04 2.02 1.90 1nwbA13 PRO 40 HG2 -0.06 0.01 0.11 -0.04 2.03 2.05 1nwbA13 PRO 40 HG3 -0.10 0.03 0.06 -0.04 2.03 1.98 1nwbA13 PRO 40 HD2 -0.08 0.06 0.16 -0.04 3.68 3.78 1nwbA13 PRO 40 HD3 -0.12 0.35 0.20 -0.04 3.65 4.04 1nwbA13 GLY 41 H 0.07 0.16 0.29 -0.55 8.43 8.40 1nwbA13 GLY 41 HA2 0.03 0.19 0.87 -0.51 4.01 4.59 1nwbA13 GLY 41 HA3 0.03 -0.03 0.28 -0.51 4.01 3.78 1nwbA13 GLY 42 H 0.05 0.02 0.19 -0.55 8.43 8.15 1nwbA13 GLY 42 HA2 -0.04 0.05 0.43 -0.51 4.01 3.94 1nwbA13 GLY 42 HA3 -0.12 0.16 0.20 -0.51 4.01 3.74 1nwbA13 CYS 43 H -0.12 0.03 0.14 -0.55 8.50 8.00 1nwbA13 CYS 43 HA 0.04 0.22 0.52 -0.75 4.58 4.60 1nwbA13 CYS 43 HB2 -0.07 -0.08 0.17 -0.04 2.97 2.95 1nwbA13 CYS 43 HB3 -0.05 0.03 -0.02 -0.04 2.97 2.89 1nwbA13 SER 44 H -0.31 -0.12 0.07 -0.55 8.46 7.56 1nwbA13 SER 44 HA -0.50 0.32 0.96 -0.75 4.49 4.51 1nwbA13 SER 44 HB2 -0.16 -0.08 0.11 -0.04 3.95 3.77 1nwbA13 SER 44 HB3 -0.16 0.04 -0.04 -0.04 3.93 3.74 1nwbA13 GLY 45 H -0.32 -0.05 0.07 -0.55 8.43 7.59 1nwbA13 GLY 45 HA2 -0.19 0.20 0.57 -0.51 4.01 4.08 1nwbA13 GLY 45 HA3 -0.15 0.01 0.38 -0.51 4.01 3.73 1nwbA13 PHE 46 H -0.29 0.42 0.04 -0.55 8.34 7.96 1nwbA13 PHE 46 HA -0.11 -0.09 0.62 -0.75 4.62 4.30 1nwbA13 PHE 46 HB2 -0.14 0.01 0.14 -0.04 3.15 3.11 1nwbA13 PHE 46 HB3 -0.22 0.04 -0.02 -0.04 3.06 2.82 1nwbA13 PHE 46 HD2 -0.02 -0.06 -0.04 -0.04 7.28 7.12 1nwbA13 PHE 46 HE2 -0.00 0.02 -0.01 -0.04 7.38 7.34 1nwbA13 PHE 46 HZ -0.00 0.02 0.08 -0.04 7.32 7.38 1nwbA13 GLN 47 H -0.03 0.08 0.28 -0.55 8.47 8.26 1nwbA13 GLN 47 HA -0.04 0.17 0.73 -0.75 4.36 4.47 1nwbA13 GLN 47 HB2 0.18 -0.11 -0.14 -0.04 2.15 2.03 1nwbA13 GLN 47 HB3 0.09 -0.10 0.01 -0.04 2.02 1.98 1nwbA13 GLN 47 HG2 0.07 -0.09 0.10 -0.04 2.40 2.45 1nwbA13 GLN 47 HG3 0.26 0.05 0.13 -0.04 2.39 2.78 1nwbA13 GLN 47 HE21 0.05 -0.09 0.15 -0.04 6.97 7.04 1nwbA13 GLN 47 HE22 -0.02 -0.04 0.18 -0.04 7.69 7.77 1nwbA13 TYR 48 H 0.26 0.13 0.01 -0.55 8.29 8.14 1nwbA13 TYR 48 HA -0.16 0.14 1.04 -0.75 4.56 4.82 1nwbA13 TYR 48 HB2 -0.05 -0.05 0.04 -0.04 3.06 2.96 1nwbA13 TYR 48 HB3 -0.13 0.06 -0.07 -0.04 2.98 2.81 1nwbA13 TYR 48 HD2 -0.09 -0.06 -0.31 -0.04 7.15 6.64 1nwbA13 TYR 48 HE2 -0.22 0.00 -0.13 -0.04 6.85 6.46 1nwbA13 ALA 49 H -0.34 0.17 0.20 -0.55 8.40 7.88 1nwbA13 ALA 49 HA -1.41 0.07 0.59 -0.75 4.34 2.83 1nwbA13 ALA 49 HB3 -0.85 0.02 0.08 -0.04 1.41 0.62 1nwbA13 MET 50 H 0.07 0.17 0.19 -0.55 8.47 8.35 1nwbA13 MET 50 HA -0.01 0.30 1.01 -0.75 4.52 5.06 1nwbA13 MET 50 HB2 0.18 -0.03 0.05 -0.04 2.15 2.31 1nwbA13 MET 50 HB3 -0.03 0.02 -0.04 -0.04 2.03 1.93 1nwbA13 MET 50 HG2 0.04 -0.02 -0.08 -0.04 2.63 2.53 1nwbA13 MET 50 HG3 0.06 0.13 -0.17 -0.04 2.56 2.54 1nwbA13 MET 50 HE3 -0.18 -0.03 -0.05 -0.04 2.10 1.79 1nwbA13 GLY 51 H -0.02 0.31 0.27 -0.55 8.43 8.44 1nwbA13 GLY 51 HA2 -0.36 0.07 0.36 -0.51 4.01 3.56 1nwbA13 GLY 51 HA3 -0.11 0.08 0.34 -0.51 4.01 3.81 1nwbA13 PHE 52 H -0.13 0.18 0.08 -0.55 8.34 7.91 1nwbA13 PHE 52 HA -0.00 0.47 1.04 -0.75 4.62 5.37 1nwbA13 PHE 52 HB2 0.00 0.00 0.22 -0.04 3.15 3.33 1nwbA13 PHE 52 HB3 0.00 -0.02 0.08 -0.04 3.06 3.08 1nwbA13 PHE 52 HD2 -0.00 0.20 -0.28 -0.04 7.28 7.15 1nwbA13 PHE 52 HE2 -0.02 0.05 -0.30 -0.04 7.38 7.07 1nwbA13 PHE 52 HZ -0.03 0.23 -0.02 -0.04 7.32 7.46 1nwbA13 ASP 53 H 0.12 0.50 0.13 -0.55 8.40 8.60 1nwbA13 ASP 53 HA 0.06 0.06 0.50 -0.75 4.63 4.49 1nwbA13 ASP 53 HB2 0.03 -0.04 -0.29 -0.04 2.71 2.37 1nwbA13 ASP 53 HB3 0.02 -0.00 -0.13 -0.04 2.70 2.55 1nwbA13 ASP 54 H 0.03 0.08 0.07 -0.55 8.40 8.03 1nwbA13 ASP 54 HA 0.02 -0.06 0.37 -0.75 4.63 4.21 1nwbA13 ASP 54 HB2 0.02 0.05 -0.46 -0.04 2.71 2.27 1nwbA13 ASP 54 HB3 0.02 0.08 0.25 -0.04 2.70 3.01 1nwbA13 THR 55 H 0.02 -0.00 0.04 -0.55 8.28 7.79 1nwbA13 THR 55 HA 0.02 0.07 0.22 -0.75 4.39 3.94 1nwbA13 THR 55 HB 0.01 -0.04 0.11 -0.04 4.32 4.36 1nwbA13 THR 55 HG23 0.01 -0.00 -0.08 -0.04 1.22 1.10 1nwbA13 VAL 56 H 0.01 0.06 0.10 -0.55 8.24 7.86 1nwbA13 VAL 56 HA 0.03 0.11 0.49 -0.75 4.13 4.00 1nwbA13 VAL 56 HB 0.02 -0.04 0.10 -0.04 2.12 2.16 1nwbA13 VAL 56 HG13 0.02 0.02 -0.14 -0.04 0.97 0.84 1nwbA13 VAL 56 HG23 0.03 0.00 -0.03 -0.04 0.95 0.91 1nwbA13 GLU 57 H 0.04 0.10 0.15 -0.55 8.60 8.34 1nwbA13 GLU 57 HA 0.02 0.29 0.91 -0.75 4.29 4.75 1nwbA13 GLU 57 HB2 0.04 -0.13 -0.13 -0.04 2.09 1.83 1nwbA13 GLU 57 HB3 0.03 0.01 0.04 -0.04 1.99 2.03 1nwbA13 GLU 57 HG2 0.03 0.12 -0.33 -0.04 2.34 2.12 1nwbA13 GLU 57 HG3 0.03 0.00 -0.12 -0.04 2.34 2.21 1nwbA13 GLU 58 H 0.02 0.20 0.07 -0.55 8.60 8.35 1nwbA13 GLU 58 HA 0.02 0.19 0.59 -0.75 4.29 4.33 1nwbA13 GLU 58 HB2 0.01 -0.01 0.11 -0.04 2.09 2.16 1nwbA13 GLU 58 HB3 0.01 0.02 0.10 -0.04 1.99 2.09 1nwbA13 GLU 58 HG2 0.01 0.01 0.13 -0.04 2.34 2.44 1nwbA13 GLU 58 HG3 0.01 0.03 0.09 -0.04 2.34 2.43 1nwbA13 GLY 59 H 0.04 -0.05 -0.88 -0.55 8.43 7.00 1nwbA13 GLY 59 HA2 0.04 0.14 0.34 -0.51 4.01 4.01 1nwbA13 GLY 59 HA3 0.04 0.04 0.32 -0.51 4.01 3.89 1nwbA13 ASP 60 H 0.07 0.30 0.03 -0.55 8.40 8.25 1nwbA13 ASP 60 HA 0.16 0.26 1.01 -0.75 4.63 5.30 1nwbA13 ASP 60 HB2 0.06 -0.20 0.11 -0.04 2.71 2.64 1nwbA13 ASP 60 HB3 0.08 0.04 -0.12 -0.04 2.70 2.66 1nwbA13 HIS 61 H 0.38 0.32 0.11 -0.55 8.41 8.68 1nwbA13 HIS 61 HA 0.09 0.08 0.42 -0.75 4.63 4.46 1nwbA13 HIS 61 HB2 0.31 0.02 0.16 -0.04 3.26 3.72 1nwbA13 HIS 61 HB3 0.19 -0.07 -0.16 -0.04 3.20 3.11 1nwbA13 HIS 61 HD2 -0.08 0.01 -0.22 -0.04 6.97 6.63 1nwbA13 HIS 61 HE1 -0.00 -0.03 -0.02 -0.04 7.75 7.66 1nwbA13 VAL 62 H 0.11 0.37 0.47 -0.55 8.24 8.64 1nwbA13 VAL 62 HA 0.13 0.20 0.79 -0.75 4.13 4.49 1nwbA13 VAL 62 HB 0.07 0.03 0.20 -0.04 2.12 2.38 1nwbA13 VAL 62 HG13 0.06 -0.01 0.09 -0.04 0.97 1.07 1nwbA13 VAL 62 HG23 0.06 0.01 -0.01 -0.04 0.95 0.96 1nwbA13 PHE 63 H 0.23 1.00 0.50 -0.55 8.34 9.52 1nwbA13 PHE 63 HA 0.02 0.16 1.09 -0.75 4.62 5.14 1nwbA13 PHE 63 HB2 0.08 0.02 0.03 -0.04 3.15 3.24 1nwbA13 PHE 63 HB3 -0.01 -0.02 -0.02 -0.04 3.06 2.96 1nwbA13 PHE 63 HD2 -0.02 0.08 0.07 -0.04 7.28 7.36 1nwbA13 PHE 63 HE2 0.01 -0.11 0.06 -0.04 7.38 7.30 1nwbA13 PHE 63 HZ 0.02 -0.12 -0.07 -0.04 7.32 7.11 1nwbA13 GLU 64 H -0.31 0.13 0.23 -0.55 8.60 8.10 1nwbA13 GLU 64 HA -0.00 0.18 0.81 -0.75 4.29 4.53 1nwbA13 GLU 64 HB2 -0.18 -0.02 0.15 -0.04 2.09 1.99 1nwbA13 GLU 64 HB3 -0.07 0.03 0.12 -0.04 1.99 2.03 1nwbA13 GLU 64 HG2 -0.02 0.02 0.01 -0.04 2.34 2.30 1nwbA13 GLU 64 HG3 -0.05 -0.01 -0.00 -0.04 2.34 2.24 1nwbA13 TYR 65 H 0.09 0.34 0.28 -0.55 8.29 8.45 1nwbA13 TYR 65 HA -0.04 0.19 0.79 -0.75 4.56 4.75 1nwbA13 TYR 65 HB2 0.03 0.18 -0.15 -0.04 3.06 3.08 1nwbA13 TYR 65 HB3 0.01 -0.07 0.01 -0.04 2.98 2.89 1nwbA13 TYR 65 HD2 0.05 -0.00 -0.04 -0.04 7.15 7.11 1nwbA13 TYR 65 HE2 0.08 -0.00 -0.03 -0.04 6.85 6.86 1nwbA13 ASP 66 H 0.28 0.15 0.06 -0.55 8.40 8.33 1nwbA13 ASP 66 HA 0.07 0.08 0.41 -0.75 4.63 4.43 1nwbA13 ASP 66 HB2 0.05 -0.05 0.15 -0.04 2.71 2.81 1nwbA13 ASP 66 HB3 0.00 0.04 0.18 -0.04 2.70 2.89 1nwbA13 GLY 67 H 0.04 0.57 0.46 -0.55 8.43 8.95 1nwbA13 GLY 67 HA2 0.01 0.00 0.33 -0.51 4.01 3.85 1nwbA13 GLY 67 HA3 0.01 0.04 0.42 -0.51 4.01 3.96 1nwbA13 VAL 68 H 0.06 0.12 -0.27 -0.55 8.24 7.61 1nwbA13 VAL 68 HA -0.00 0.16 0.57 -0.75 4.13 4.11 1nwbA13 VAL 68 HB 0.05 -0.19 -0.28 -0.04 2.12 1.66 1nwbA13 VAL 68 HG13 0.01 0.01 -0.07 -0.04 0.97 0.88 1nwbA13 VAL 68 HG23 -0.01 0.06 -0.34 -0.04 0.95 0.62 1nwbA13 LYS 69 H 0.00 0.25 0.04 -0.55 8.42 8.16 1nwbA13 LYS 69 HA 0.06 0.17 0.87 -0.75 4.32 4.67 1nwbA13 LYS 69 HB2 -0.00 -0.02 -0.04 -0.04 1.87 1.77 1nwbA13 LYS 69 HB3 0.02 -0.02 -0.12 -0.04 1.79 1.63 1nwbA13 LYS 69 HG2 0.04 0.05 -0.00 -0.04 1.46 1.50 1nwbA13 LYS 69 HG3 0.01 -0.02 -0.10 -0.04 1.46 1.31 1nwbA13 LYS 69 HD2 0.01 -0.02 -0.08 -0.04 1.69 1.56 1nwbA13 LYS 69 HD3 0.03 0.00 -0.07 -0.04 1.68 1.60 1nwbA13 LYS 69 HE2 0.02 0.00 -0.04 -0.04 2.99 2.93 1nwbA13 LYS 69 HE3 0.01 0.01 -0.06 -0.04 2.99 2.91 1nwbA13 VAL 70 H 0.12 0.45 0.33 -0.55 8.24 8.58 1nwbA13 VAL 70 HA 0.09 0.15 0.94 -0.75 4.13 4.56 1nwbA13 VAL 70 HB 0.30 0.12 0.03 -0.04 2.12 2.53 1nwbA13 VAL 70 HG13 0.14 0.01 -0.07 -0.04 0.97 1.01 1nwbA13 VAL 70 HG23 0.25 -0.00 -0.14 -0.04 0.95 1.02 1nwbA13 VAL 71 H 0.02 0.74 0.32 -0.55 8.24 8.77 1nwbA13 VAL 71 HA 0.03 0.35 0.71 -0.75 4.13 4.46 1nwbA13 VAL 71 HB 0.05 -0.08 -0.19 -0.04 2.12 1.86 1nwbA13 VAL 71 HG13 0.05 0.05 -0.44 -0.04 0.97 0.59 1nwbA13 VAL 71 HG23 0.02 0.01 -0.27 -0.04 0.95 0.66 1nwbA13 ILE 72 H -0.02 0.26 0.10 -0.55 8.25 8.04 1nwbA13 ILE 72 HA -0.15 0.04 0.90 -0.75 4.18 4.21 1nwbA13 ILE 72 HB -0.75 0.00 0.02 -0.04 1.89 1.12 1nwbA13 ILE 72 HG12 -1.02 0.02 -0.10 -0.04 1.49 0.35 1nwbA13 ILE 72 HG13 -0.43 0.21 -0.21 -0.04 1.21 0.74 1nwbA13 ILE 72 HG23 -0.15 0.07 -0.08 -0.04 0.93 0.72 1nwbA13 ILE 72 HD13 -1.02 0.03 -0.24 -0.04 0.88 -0.39 1nwbA13 ASP 73 H -0.02 0.28 0.19 -0.55 8.40 8.30 1nwbA13 ASP 73 HA 0.04 0.13 0.43 -0.75 4.63 4.48 1nwbA13 ASP 73 HB2 0.07 0.01 0.17 -0.04 2.71 2.92 1nwbA13 ASP 73 HB3 0.12 -0.13 0.16 -0.04 2.70 2.80 1nwbA13 PRO 74 HA -0.14 0.16 0.59 -0.51 4.44 4.54 1nwbA13 PRO 74 HB2 -0.15 0.05 0.05 -0.04 2.28 2.19 1nwbA13 PRO 74 HB3 -0.05 0.10 0.17 -0.04 2.02 2.20 1nwbA13 PRO 74 HG2 -0.05 0.03 0.10 -0.04 2.03 2.07 1nwbA13 PRO 74 HG3 0.00 0.14 0.14 -0.04 2.03 2.27 1nwbA13 PRO 74 HD2 0.08 0.04 0.26 -0.04 3.68 4.03 1nwbA13 PRO 74 HD3 0.04 0.18 0.28 -0.04 3.65 4.11 1nwbA13 PHE 75 H 0.17 0.09 -0.10 -0.55 8.34 7.95 1nwbA13 PHE 75 HA 0.02 0.20 0.59 -0.75 4.62 4.67 1nwbA13 PHE 75 HB2 0.03 -0.06 0.10 -0.04 3.15 3.18 1nwbA13 PHE 75 HB3 0.07 0.05 -0.08 -0.04 3.06 3.06 1nwbA13 PHE 75 HD2 0.02 0.00 0.05 -0.04 7.28 7.31 1nwbA13 PHE 75 HE2 -0.00 0.01 0.00 -0.04 7.38 7.35 1nwbA13 PHE 75 HZ -0.00 0.01 -0.00 -0.04 7.32 7.28 1nwbA13 SER 76 H 0.16 0.03 -0.40 -0.55 8.46 7.70 1nwbA13 SER 76 HA 0.34 0.19 0.59 -0.75 4.49 4.86 1nwbA13 SER 76 HB2 -0.01 0.01 -0.04 -0.04 3.95 3.87 1nwbA13 SER 76 HB3 0.09 -0.04 0.02 -0.04 3.93 3.95 1nwbA13 MET 77 H 0.07 0.13 -0.45 -0.55 8.47 7.67 1nwbA13 MET 77 HA 0.06 0.05 0.26 -0.75 4.52 4.14 1nwbA13 MET 77 HB2 -0.14 0.03 0.15 -0.04 2.15 2.15 1nwbA13 MET 77 HB3 -0.16 0.06 -0.03 -0.04 2.03 1.86 1nwbA13 MET 77 HG2 -0.41 -0.01 0.00 -0.04 2.63 2.17 1nwbA13 MET 77 HG3 -0.61 -0.01 0.01 -0.04 2.56 1.90 1nwbA13 MET 77 HE3 -1.47 -0.03 0.06 -0.04 2.10 0.61 1nwbA13 PRO 78 HA -0.05 0.09 0.42 -0.51 4.44 4.38 1nwbA13 PRO 78 HB2 -0.05 0.03 0.04 -0.04 2.28 2.26 1nwbA13 PRO 78 HB3 -0.05 -0.01 0.07 -0.04 2.02 1.98 1nwbA13 PRO 78 HG2 0.06 0.13 -0.03 -0.04 2.03 2.15 1nwbA13 PRO 78 HG3 -0.03 0.02 0.05 -0.04 2.03 2.03 1nwbA13 PRO 78 HD2 0.11 -0.00 -0.98 -0.04 3.68 2.76 1nwbA13 PRO 78 HD3 -0.04 0.29 0.02 -0.04 3.65 3.88 1nwbA13 TYR 79 H 0.16 0.22 -1.17 -0.55 8.29 6.95 1nwbA13 TYR 79 HA 0.08 0.15 0.78 -0.75 4.56 4.81 1nwbA13 TYR 79 HB2 0.09 -0.07 0.08 -0.04 3.06 3.12 1nwbA13 TYR 79 HB3 0.12 -0.01 -0.06 -0.04 2.98 3.00 1nwbA13 TYR 79 HD2 0.16 0.05 0.00 -0.04 7.15 7.32 1nwbA13 TYR 79 HE2 -0.00 -0.02 -0.03 -0.04 6.85 6.76 1nwbA13 VAL 80 H 0.08 0.47 -0.03 -0.55 8.24 8.21 1nwbA13 VAL 80 HA 0.04 0.21 0.78 -0.75 4.13 4.40 1nwbA13 VAL 80 HB -0.31 -0.06 0.02 -0.04 2.12 1.73 1nwbA13 VAL 80 HG13 -0.85 0.03 -0.27 -0.04 0.97 -0.16 1nwbA13 VAL 80 HG23 -0.14 0.02 -0.03 -0.04 0.95 0.76 1nwbA13 ASN 81 H 0.01 0.16 -0.35 -0.55 8.53 7.81 1nwbA13 ASN 81 HA -0.20 0.12 0.80 -0.75 4.76 4.73 1nwbA13 ASN 81 HB2 -0.10 -0.08 -0.03 -0.04 2.88 2.63 1nwbA13 ASN 81 HB3 -0.16 0.15 0.06 -0.04 2.79 2.80 1nwbA13 ASN 81 HD21 -0.03 -0.02 -0.14 -0.04 7.03 6.80 1nwbA13 ASN 81 HD22 -0.01 0.01 -0.03 -0.04 7.74 7.66 1nwbA13 GLY 82 H -0.06 0.26 0.21 -0.55 8.43 8.30 1nwbA13 GLY 82 HA2 0.04 -0.03 0.30 -0.51 4.01 3.81 1nwbA13 GLY 82 HA3 0.01 0.00 0.37 -0.51 4.01 3.88 1nwbA13 ALA 83 H 0.20 0.23 -0.02 -0.55 8.40 8.26 1nwbA13 ALA 83 HA 0.12 0.11 0.59 -0.75 4.34 4.41 1nwbA13 ALA 83 HB3 0.13 0.02 -0.13 -0.04 1.41 1.39 1nwbA13 GLU 84 H 0.18 0.49 0.30 -0.55 8.60 9.02 1nwbA13 GLU 84 HA 0.28 0.18 1.02 -0.75 4.29 5.02 1nwbA13 GLU 84 HB2 0.04 0.02 0.16 -0.04 2.09 2.27 1nwbA13 GLU 84 HB3 0.06 -0.04 -0.05 -0.04 1.99 1.92 1nwbA13 GLU 84 HG2 0.11 0.09 0.12 -0.04 2.34 2.63 1nwbA13 GLU 84 HG3 0.09 -0.10 -0.12 -0.04 2.34 2.17 1nwbA13 LEU 85 H 0.23 0.30 0.27 -0.55 8.37 8.62 1nwbA13 LEU 85 HA 0.22 0.06 1.16 -0.75 4.35 5.04 1nwbA13 LEU 85 HB2 0.27 0.01 0.03 -0.04 1.64 1.92 1nwbA13 LEU 85 HB3 0.53 -0.01 -0.06 -0.04 1.64 2.05 1nwbA13 LEU 85 HG 0.38 -0.15 -0.06 -0.04 1.64 1.76 1nwbA13 LEU 85 HD13 0.28 -0.01 -0.45 -0.04 0.93 0.70 1nwbA13 LEU 85 HD23 0.23 0.03 -0.09 -0.04 0.89 1.02 1nwbA13 ASP 86 H 0.14 0.34 0.22 -0.55 8.40 8.55 1nwbA13 ASP 86 HA 0.12 -0.07 0.93 -0.75 4.63 4.86 1nwbA13 ASP 86 HB2 0.06 0.02 0.10 -0.04 2.71 2.86 1nwbA13 ASP 86 HB3 0.06 -0.02 0.05 -0.04 2.70 2.75 1nwbA13 TYR 87 H 0.23 0.04 0.21 -0.55 8.29 8.22 1nwbA13 TYR 87 HA 0.07 0.16 0.78 -0.75 4.56 4.82 1nwbA13 TYR 87 HB2 0.10 0.00 0.08 -0.04 3.06 3.21 1nwbA13 TYR 87 HB3 0.04 -0.12 0.02 -0.04 2.98 2.88 1nwbA13 TYR 87 HD2 0.12 -0.07 -0.32 -0.04 7.15 6.83 1nwbA13 TYR 87 HE2 0.21 -0.07 -0.06 -0.04 6.85 6.89 1nwbA13 VAL 88 H -0.34 1.10 0.42 -0.55 8.24 8.87 1nwbA13 VAL 88 HA 0.00 0.12 0.78 -0.75 4.13 4.28 1nwbA13 VAL 88 HB -0.19 -0.01 0.14 -0.04 2.12 2.02 1nwbA13 VAL 88 HG13 -0.06 -0.05 -0.12 -0.04 0.97 0.70 1nwbA13 VAL 88 HG23 -0.04 0.01 -0.13 -0.04 0.95 0.75 1nwbA13 VAL 89 H 0.01 0.25 0.11 -0.55 8.24 8.07 1nwbA13 VAL 89 HA 0.01 0.07 0.92 -0.75 4.13 4.38 1nwbA13 VAL 89 HB 0.06 -0.00 0.12 -0.04 2.12 2.26 1nwbA13 VAL 89 HG13 0.07 0.01 -0.08 -0.04 0.97 0.93 1nwbA13 VAL 89 HG23 0.25 0.06 -0.29 -0.04 0.95 0.92 1nwbA13 ASP 90 H -0.03 0.08 0.07 -0.55 8.40 7.97 1nwbA13 ASP 90 HA 0.04 0.25 0.48 -0.75 4.63 4.64 1nwbA13 ASP 90 HB2 -0.00 0.05 -0.34 -0.04 2.71 2.38 1nwbA13 ASP 90 HB3 0.03 -0.12 0.10 -0.04 2.70 2.68 1nwbA13 PHE 91 H 0.18 0.23 0.14 -0.55 8.34 8.34 1nwbA13 PHE 91 HA -0.03 0.15 0.40 -0.75 4.62 4.38 1nwbA13 PHE 91 HB2 -0.03 -0.01 0.16 -0.04 3.15 3.24 1nwbA13 PHE 91 HB3 -0.04 0.03 -0.02 -0.04 3.06 2.99 1nwbA13 PHE 91 HD2 -0.02 -0.01 0.02 -0.04 7.28 7.22 1nwbA13 PHE 91 HE2 -0.01 0.02 0.01 -0.04 7.38 7.36 1nwbA13 PHE 91 HZ -0.01 0.02 0.02 -0.04 7.32 7.30 1nwbA13 MET 92 H 0.00 -0.10 -0.71 -0.55 8.47 7.12 1nwbA13 MET 92 HA -0.11 0.22 0.46 -0.75 4.52 4.34 1nwbA13 MET 92 HB2 -0.09 -0.07 -0.04 -0.04 2.15 1.91 1nwbA13 MET 92 HB3 -0.23 -0.09 -0.19 -0.04 2.03 1.47 1nwbA13 MET 92 HG2 -0.18 0.10 0.01 -0.04 2.63 2.52 1nwbA13 MET 92 HG3 -0.08 0.04 -0.02 -0.04 2.56 2.46 1nwbA13 MET 92 HE3 -0.12 0.03 0.00 -0.04 2.10 1.97 1nwbA13 GLY 93 H -0.07 0.49 -0.42 -0.55 8.43 7.87 1nwbA13 GLY 93 HA2 -0.04 0.04 0.29 -0.51 4.01 3.79 1nwbA13 GLY 93 HA3 -0.07 0.09 0.32 -0.51 4.01 3.84 1nwbA13 GLY 94 H -0.16 -0.29 -0.74 -0.55 8.43 6.70 1nwbA13 GLY 94 HA2 -0.15 0.15 0.45 -0.51 4.01 3.95 1nwbA13 GLY 94 HA3 0.01 0.21 0.88 -0.51 4.01 4.60 1nwbA13 GLY 95 H -0.45 0.17 0.04 -0.55 8.43 7.65 1nwbA13 GLY 95 HA2 -0.79 0.14 0.57 -0.51 4.01 3.43 1nwbA13 GLY 95 HA3 -0.40 -0.07 0.29 -0.51 4.01 3.32 1nwbA13 PHE 96 H -0.91 0.21 0.17 -0.55 8.34 7.25 1nwbA13 PHE 96 HA -0.20 0.08 0.74 -0.75 4.62 4.49 1nwbA13 PHE 96 HB2 -0.02 -0.12 -0.04 -0.04 3.15 2.93 1nwbA13 PHE 96 HB3 0.05 0.30 -0.07 -0.04 3.06 3.30 1nwbA13 PHE 96 HD2 0.01 -0.04 -0.01 -0.04 7.28 7.19 1nwbA13 PHE 96 HE2 0.06 -0.01 0.06 -0.04 7.38 7.45 1nwbA13 PHE 96 HZ -0.01 0.02 0.05 -0.04 7.32 7.35 1nwbA13 THR 97 H 0.08 0.36 0.13 -0.55 8.28 8.30 1nwbA13 THR 97 HA 0.07 0.14 0.95 -0.75 4.39 4.80 1nwbA13 THR 97 HB 0.02 0.30 0.19 -0.04 4.32 4.80 1nwbA13 THR 97 HG23 0.04 -0.00 -0.14 -0.04 1.22 1.08 1nwbA13 ILE 98 H 0.11 0.23 0.12 -0.55 8.25 8.16 1nwbA13 ILE 98 HA 0.19 0.08 1.15 -0.75 4.18 4.85 1nwbA13 ILE 98 HB 0.31 -0.09 -0.04 -0.04 1.89 2.03 1nwbA13 ILE 98 HG12 0.28 0.05 -0.12 -0.04 1.49 1.66 1nwbA13 ILE 98 HG13 0.19 0.18 -0.15 -0.04 1.21 1.39 1nwbA13 ILE 98 HG23 0.17 0.02 -0.01 -0.04 0.93 1.07 1nwbA13 ILE 98 HD13 0.15 -0.02 -0.16 -0.04 0.88 0.81 1nwbA13 ARG 99 H 0.15 0.64 0.43 -0.55 8.46 9.13 1nwbA13 ARG 99 HA 0.08 0.16 0.97 -0.75 4.34 4.79 1nwbA13 ARG 99 HB2 0.10 -0.03 0.06 -0.04 1.90 1.99 1nwbA13 ARG 99 HB3 0.07 0.01 -0.09 -0.04 1.80 1.76 1nwbA13 ARG 99 HG2 0.05 0.04 -0.01 -0.04 1.67 1.71 1nwbA13 ARG 99 HG3 0.07 -0.02 -0.19 -0.04 1.67 1.48 1nwbA13 ARG 99 HD2 0.06 -0.05 -0.07 -0.04 3.22 3.11 1nwbA13 ARG 99 HD3 0.06 -0.01 -0.07 -0.04 3.22 3.16 1nwbA13 ASN 100 H 0.07 0.21 0.18 -0.55 8.53 8.44 1nwbA13 ASN 100 HA 0.09 0.27 1.04 -0.75 4.76 5.40 1nwbA13 ASN 100 HB2 0.10 0.04 -0.10 -0.04 2.88 2.89 1nwbA13 ASN 100 HB3 0.07 -0.05 0.10 -0.04 2.79 2.87 1nwbA13 ASN 100 HD21 0.11 0.02 -0.01 -0.04 7.03 7.10 1nwbA13 ASN 100 HD22 0.08 0.04 0.00 -0.04 7.74 7.82 1nwbA13 PRO 101 HA 0.04 0.12 0.35 -0.51 4.44 4.44 1nwbA13 PRO 101 HB2 0.03 0.03 0.08 -0.04 2.28 2.38 1nwbA13 PRO 101 HB3 0.04 -0.00 0.04 -0.04 2.02 2.05 1nwbA13 PRO 101 HG2 0.04 0.09 0.10 -0.04 2.03 2.23 1nwbA13 PRO 101 HG3 0.05 0.02 0.06 -0.04 2.03 2.12 1nwbA13 PRO 101 HD2 0.06 0.19 0.21 -0.04 3.68 4.10 1nwbA13 PRO 101 HD3 0.07 0.13 0.20 -0.04 3.65 4.02