============================================================================= 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 -5.617 9.526 0.250 -99.200 -91.000 PHE 10 1.000 -2.319 5.531 -2.712 -99.200 -91.000 PHE 46 1.000 12.037 15.699 -4.172 -99.200 -91.000 TYR 48 0.840 5.380 10.148 -1.473 -99.200 -91.000 PHE 52 1.000 7.790 -7.139 5.006 -99.200 -91.000 HIS 61 0.900 -6.985 8.031 5.493 -99.200 -91.000 PHE 63 1.000 -8.039 3.307 -0.631 -99.200 -91.000 TYR 65 0.840 -5.658 -2.138 -4.489 -99.200 -91.000 PHE 75 1.000 4.319 14.417 10.493 -99.200 -91.000 TYR 79 0.840 5.592 15.363 2.106 -99.200 -91.000 TYR 87 0.840 7.746 -1.836 -8.486 -99.200 -91.000 PHE 91 1.000 20.827 5.093 -10.819 -99.200 -91.000 PHE 96 1.000 10.732 1.622 -3.599 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nwbA10 MET 1 H -0.00 0.00 0.02 -0.55 8.47 7.94 1nwbA10 MET 1 HA -0.00 -0.10 0.19 -0.75 4.52 3.85 1nwbA10 MET 1 HB2 -0.00 -0.01 0.06 -0.04 2.15 2.16 1nwbA10 MET 1 HB3 -0.00 0.03 0.04 -0.04 2.03 2.05 1nwbA10 MET 1 HG2 -0.00 -0.01 0.00 -0.04 2.63 2.58 1nwbA10 MET 1 HG3 -0.00 -0.02 0.03 -0.04 2.56 2.53 1nwbA10 MET 1 HE3 -0.00 -0.00 -0.00 -0.04 2.10 2.06 1nwbA10 GLN 2 H -0.01 0.05 0.07 -0.55 8.47 8.04 1nwbA10 GLN 2 HA -0.01 -0.01 0.38 -0.75 4.36 3.96 1nwbA10 GLN 2 HB2 -0.00 0.14 -0.13 -0.04 2.15 2.12 1nwbA10 GLN 2 HB3 -0.01 0.01 0.13 -0.04 2.02 2.11 1nwbA10 GLN 2 HG2 -0.01 0.02 0.02 -0.04 2.40 2.39 1nwbA10 GLN 2 HG3 -0.01 -0.04 0.06 -0.04 2.39 2.37 1nwbA10 GLN 2 HE21 -0.00 0.01 -0.02 -0.04 6.97 6.92 1nwbA10 GLN 2 HE22 -0.00 0.00 -0.03 -0.04 7.69 7.62 1nwbA10 GLU 3 H -0.01 0.17 0.06 -0.55 8.60 8.27 1nwbA10 GLU 3 HA -0.01 0.19 0.70 -0.75 4.29 4.41 1nwbA10 GLU 3 HB2 -0.01 0.01 -0.35 -0.04 2.09 1.70 1nwbA10 GLU 3 HB3 -0.01 -0.06 -0.18 -0.04 1.99 1.69 1nwbA10 GLU 3 HG2 -0.01 -0.08 0.06 -0.04 2.34 2.27 1nwbA10 GLU 3 HG3 -0.00 0.20 -0.01 -0.04 2.34 2.48 1nwbA10 GLN 4 H -0.03 0.21 0.03 -0.55 8.47 8.13 1nwbA10 GLN 4 HA -0.04 0.19 0.91 -0.75 4.36 4.67 1nwbA10 GLN 4 HB2 -0.05 -0.04 0.01 -0.04 2.15 2.02 1nwbA10 GLN 4 HB3 -0.09 0.10 0.14 -0.04 2.02 2.13 1nwbA10 GLN 4 HG2 -0.05 0.03 -0.02 -0.04 2.40 2.32 1nwbA10 GLN 4 HG3 -0.07 0.06 -0.06 -0.04 2.39 2.28 1nwbA10 GLN 4 HE21 -0.06 0.01 -0.01 -0.04 6.97 6.87 1nwbA10 GLN 4 HE22 -0.09 -0.01 -0.06 -0.04 7.69 7.49 1nwbA10 ALA 5 H -0.03 0.23 -0.03 -0.55 8.40 8.03 1nwbA10 ALA 5 HA -0.03 0.05 0.49 -0.75 4.34 4.10 1nwbA10 ALA 5 HB3 -0.02 0.01 0.07 -0.04 1.41 1.43 1nwbA10 GLN 6 H -0.05 0.28 0.25 -0.55 8.47 8.40 1nwbA10 GLN 6 HA -0.01 0.01 0.44 -0.75 4.36 4.05 1nwbA10 GLN 6 HB2 -0.05 0.15 -0.36 -0.04 2.15 1.84 1nwbA10 GLN 6 HB3 -0.12 0.00 -0.10 -0.04 2.02 1.76 1nwbA10 GLN 6 HG2 0.20 -0.05 -0.17 -0.04 2.40 2.33 1nwbA10 GLN 6 HG3 0.08 -0.05 -0.02 -0.04 2.39 2.36 1nwbA10 GLN 6 HE21 -0.00 -0.02 -0.09 -0.04 6.97 6.82 1nwbA10 GLN 6 HE22 0.01 -0.01 -0.04 -0.04 7.69 7.61 1nwbA10 GLN 7 H -0.02 0.19 0.07 -0.55 8.47 8.17 1nwbA10 GLN 7 HA -0.28 0.24 1.05 -0.75 4.36 4.60 1nwbA10 GLN 7 HB2 -0.18 -0.02 0.01 -0.04 2.15 1.92 1nwbA10 GLN 7 HB3 -0.14 -0.03 0.18 -0.04 2.02 1.99 1nwbA10 GLN 7 HG2 -0.97 0.20 -0.09 -0.04 2.40 1.50 1nwbA10 GLN 7 HG3 -0.73 0.00 0.10 -0.04 2.39 1.72 1nwbA10 GLN 7 HE21 -0.01 -0.02 0.08 -0.04 6.97 6.97 1nwbA10 GLN 7 HE22 0.06 -0.02 0.04 -0.04 7.69 7.73 1nwbA10 PHE 8 H -0.02 0.13 0.00 -0.55 8.34 7.90 1nwbA10 PHE 8 HA -0.11 0.08 0.48 -0.75 4.62 4.31 1nwbA10 PHE 8 HB2 -1.13 0.01 0.04 -0.04 3.15 2.02 1nwbA10 PHE 8 HB3 -0.34 -0.01 0.03 -0.04 3.06 2.70 1nwbA10 PHE 8 HD2 -0.02 -0.05 -0.09 -0.04 7.28 7.08 1nwbA10 PHE 8 HE2 0.08 -0.12 0.12 -0.04 7.38 7.41 1nwbA10 PHE 8 HZ 0.14 0.02 0.41 -0.04 7.32 7.85 1nwbA10 ILE 9 H -0.78 0.09 0.17 -0.55 8.25 7.18 1nwbA10 ILE 9 HA -0.17 0.12 0.63 -0.75 4.18 4.00 1nwbA10 ILE 9 HB -0.41 -0.10 0.26 -0.04 1.89 1.60 1nwbA10 ILE 9 HG12 -0.14 -0.06 0.14 -0.04 1.49 1.39 1nwbA10 ILE 9 HG13 -0.08 0.02 0.08 -0.04 1.21 1.19 1nwbA10 ILE 9 HG23 -0.12 0.00 -0.02 -0.04 0.93 0.76 1nwbA10 ILE 9 HD13 -0.06 0.03 -0.01 -0.04 0.88 0.81 1nwbA10 PHE 10 H 0.09 0.31 0.21 -0.55 8.34 8.40 1nwbA10 PHE 10 HA -0.12 0.25 0.65 -0.75 4.62 4.64 1nwbA10 PHE 10 HB2 0.28 0.03 -0.46 -0.04 3.15 2.96 1nwbA10 PHE 10 HB3 -0.14 -0.02 -0.07 -0.04 3.06 2.80 1nwbA10 PHE 10 HD2 0.13 0.10 -0.03 -0.04 7.28 7.43 1nwbA10 PHE 10 HE2 0.16 -0.00 -0.18 -0.04 7.38 7.31 1nwbA10 PHE 10 HZ 0.15 -0.01 -0.13 -0.04 7.32 7.28 1nwbA10 LYS 11 H -0.57 0.33 0.10 -0.55 8.42 7.72 1nwbA10 LYS 11 HA -0.30 0.17 0.88 -0.75 4.32 4.32 1nwbA10 LYS 11 HB2 -0.17 -0.02 0.04 -0.04 1.87 1.68 1nwbA10 LYS 11 HB3 -0.13 0.00 -0.03 -0.04 1.79 1.60 1nwbA10 LYS 11 HG2 -0.15 -0.09 -0.80 -0.04 1.46 0.38 1nwbA10 LYS 11 HG3 -0.10 -0.00 -0.14 -0.04 1.46 1.18 1nwbA10 LYS 11 HD2 -0.09 -0.04 -0.01 -0.04 1.69 1.50 1nwbA10 LYS 11 HD3 -0.18 0.06 0.13 -0.04 1.68 1.64 1nwbA10 LYS 11 HE2 -0.04 0.10 0.02 -0.04 2.99 3.02 1nwbA10 LYS 11 HE3 -0.04 -0.05 -0.04 -0.04 2.99 2.82 1nwbA10 VAL 12 H -0.10 0.25 0.11 -0.55 8.24 7.95 1nwbA10 VAL 12 HA -0.19 0.09 1.01 -0.75 4.13 4.29 1nwbA10 VAL 12 HB -0.07 -0.00 0.00 -0.04 2.12 2.01 1nwbA10 VAL 12 HG13 0.08 0.02 -0.04 -0.04 0.97 0.99 1nwbA10 VAL 12 HG23 0.06 -0.03 0.14 -0.04 0.95 1.08 1nwbA10 THR 13 H -0.03 0.17 0.18 -0.55 8.28 8.05 1nwbA10 THR 13 HA -0.01 0.17 0.40 -0.75 4.39 4.19 1nwbA10 THR 13 HB -0.00 -0.11 0.19 -0.04 4.32 4.35 1nwbA10 THR 13 HG23 -0.01 0.05 0.05 -0.04 1.22 1.27 1nwbA10 ASP 14 H -0.02 0.20 0.21 -0.55 8.40 8.25 1nwbA10 ASP 14 HA -0.09 0.16 0.48 -0.75 4.63 4.43 1nwbA10 ASP 14 HB2 -0.03 -0.01 0.14 -0.04 2.71 2.78 1nwbA10 ASP 14 HB3 -0.04 0.05 0.05 -0.04 2.70 2.72 1nwbA10 LYS 15 H -0.03 0.04 -0.10 -0.55 8.42 7.77 1nwbA10 LYS 15 HA -0.11 0.14 0.40 -0.75 4.32 4.00 1nwbA10 LYS 15 HB2 -0.01 -0.05 0.13 -0.04 1.87 1.90 1nwbA10 LYS 15 HB3 0.02 0.03 0.03 -0.04 1.79 1.82 1nwbA10 LYS 15 HG2 0.01 0.08 0.02 -0.04 1.46 1.53 1nwbA10 LYS 15 HG3 -0.16 0.05 0.01 -0.04 1.46 1.32 1nwbA10 LYS 15 HD2 -0.08 0.04 -0.01 -0.04 1.69 1.60 1nwbA10 LYS 15 HD3 -0.04 -0.11 -0.02 -0.04 1.68 1.47 1nwbA10 LYS 15 HE2 -0.00 0.04 -0.00 -0.04 2.99 2.98 1nwbA10 LYS 15 HE3 -0.03 0.04 -0.01 -0.04 2.99 2.95 1nwbA10 ALA 16 H -0.01 -0.00 -0.27 -0.55 8.40 7.56 1nwbA10 ALA 16 HA 0.04 0.13 0.40 -0.75 4.34 4.16 1nwbA10 ALA 16 HB3 0.08 0.01 0.11 -0.04 1.41 1.56 1nwbA10 VAL 17 H -0.13 0.46 -0.17 -0.55 8.24 7.85 1nwbA10 VAL 17 HA -0.17 0.06 0.38 -0.75 4.13 3.64 1nwbA10 VAL 17 HB -0.35 0.09 0.18 -0.04 2.12 2.00 1nwbA10 VAL 17 HG13 -0.34 -0.02 -0.11 -0.04 0.97 0.46 1nwbA10 VAL 17 HG23 -1.16 0.01 -0.01 -0.04 0.95 -0.25 1nwbA10 GLU 18 H -0.14 0.92 0.03 -0.55 8.60 8.87 1nwbA10 GLU 18 HA -0.09 -0.01 0.37 -0.75 4.29 3.80 1nwbA10 GLU 18 HB2 -0.09 -0.00 0.14 -0.04 2.09 2.10 1nwbA10 GLU 18 HB3 -0.12 0.04 0.11 -0.04 1.99 1.98 1nwbA10 GLU 18 HG2 -0.07 -0.09 0.11 -0.04 2.34 2.24 1nwbA10 GLU 18 HG3 -0.06 -0.00 0.04 -0.04 2.34 2.27 1nwbA10 GLU 19 H -0.15 0.30 -0.90 -0.55 8.60 7.31 1nwbA10 GLU 19 HA -0.18 -0.02 0.40 -0.75 4.29 3.73 1nwbA10 GLU 19 HB2 -0.35 0.13 0.23 -0.04 2.09 2.06 1nwbA10 GLU 19 HB3 -0.04 0.14 0.12 -0.04 1.99 2.17 1nwbA10 GLU 19 HG2 -0.04 0.02 0.05 -0.04 2.34 2.33 1nwbA10 GLU 19 HG3 0.02 -0.05 0.00 -0.04 2.34 2.27 1nwbA10 ILE 20 H -0.04 0.64 -0.12 -0.55 8.25 8.18 1nwbA10 ILE 20 HA 0.06 0.03 0.48 -0.75 4.18 4.00 1nwbA10 ILE 20 HB -0.00 0.18 0.09 -0.04 1.89 2.11 1nwbA10 ILE 20 HG12 0.07 -0.07 -0.11 -0.04 1.49 1.34 1nwbA10 ILE 20 HG13 0.09 -0.04 -0.13 -0.04 1.21 1.08 1nwbA10 ILE 20 HG23 0.06 -0.02 -0.19 -0.04 0.93 0.74 1nwbA10 ILE 20 HD13 0.04 -0.02 0.03 -0.04 0.88 0.88 1nwbA10 LYS 21 H -0.04 0.30 -0.19 -0.55 8.42 7.93 1nwbA10 LYS 21 HA -0.01 0.08 0.37 -0.75 4.32 4.01 1nwbA10 LYS 21 HB2 -0.05 0.12 0.21 -0.04 1.87 2.11 1nwbA10 LYS 21 HB3 -0.03 -0.01 0.03 -0.04 1.79 1.74 1nwbA10 LYS 21 HG2 -0.02 0.08 0.00 -0.04 1.46 1.48 1nwbA10 LYS 21 HG3 -0.05 -0.01 -0.05 -0.04 1.46 1.31 1nwbA10 LYS 21 HD2 -0.04 -0.02 0.02 -0.04 1.69 1.62 1nwbA10 LYS 21 HD3 -0.03 0.06 0.01 -0.04 1.68 1.68 1nwbA10 LYS 21 HE2 -0.07 0.01 -0.03 -0.04 2.99 2.85 1nwbA10 LYS 21 HE3 -0.10 -0.03 -0.29 -0.04 2.99 2.53 1nwbA10 LYS 22 H -0.03 0.53 -0.18 -0.55 8.42 8.18 1nwbA10 LYS 22 HA -0.02 0.06 0.53 -0.75 4.32 4.14 1nwbA10 LYS 22 HB2 -0.05 0.11 0.13 -0.04 1.87 2.03 1nwbA10 LYS 22 HB3 -0.02 0.05 0.04 -0.04 1.79 1.81 1nwbA10 LYS 22 HG2 -0.01 -0.02 0.05 -0.04 1.46 1.44 1nwbA10 LYS 22 HG3 -0.03 -0.02 0.02 -0.04 1.46 1.39 1nwbA10 LYS 22 HD2 -0.02 0.02 -0.02 -0.04 1.69 1.63 1nwbA10 LYS 22 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.60 1nwbA10 LYS 22 HE2 -0.04 -0.01 -0.01 -0.04 2.99 2.88 1nwbA10 LYS 22 HE3 -0.06 0.00 -0.02 -0.04 2.99 2.87 1nwbA10 VAL 23 H 0.02 0.62 -0.02 -0.55 8.24 8.31 1nwbA10 VAL 23 HA 0.07 0.02 0.40 -0.75 4.13 3.86 1nwbA10 VAL 23 HB 0.10 0.05 0.26 -0.04 2.12 2.49 1nwbA10 VAL 23 HG13 0.29 -0.02 -0.08 -0.04 0.97 1.12 1nwbA10 VAL 23 HG23 0.12 0.03 0.08 -0.04 0.95 1.13 1nwbA10 ALA 24 H 0.02 0.85 -0.26 -0.55 8.40 8.45 1nwbA10 ALA 24 HA -0.09 0.01 0.49 -0.75 4.34 3.99 1nwbA10 ALA 24 HB3 -0.01 0.00 0.04 -0.04 1.41 1.41 1nwbA10 GLN 25 H -0.01 0.49 -0.19 -0.55 8.47 8.20 1nwbA10 GLN 25 HA -0.02 0.03 0.46 -0.75 4.36 4.07 1nwbA10 GLN 25 HB2 -0.01 0.12 0.40 -0.04 2.15 2.62 1nwbA10 GLN 25 HB3 -0.01 -0.06 0.04 -0.04 2.02 1.94 1nwbA10 GLN 25 HG2 -0.01 -0.05 0.11 -0.04 2.40 2.40 1nwbA10 GLN 25 HG3 -0.01 0.08 0.10 -0.04 2.39 2.52 1nwbA10 GLN 25 HE21 -0.01 0.02 0.00 -0.04 6.97 6.94 1nwbA10 GLN 25 HE22 -0.01 -0.05 -0.01 -0.04 7.69 7.57 1nwbA10 GLU 26 H -0.01 0.59 -0.26 -0.55 8.60 8.37 1nwbA10 GLU 26 HA -0.01 0.05 0.51 -0.75 4.29 4.08 1nwbA10 GLU 26 HB2 0.01 0.11 0.12 -0.04 2.09 2.28 1nwbA10 GLU 26 HB3 0.01 0.02 0.03 -0.04 1.99 2.01 1nwbA10 GLU 26 HG2 0.00 -0.01 0.13 -0.04 2.34 2.43 1nwbA10 GLU 26 HG3 0.01 -0.04 0.04 -0.04 2.34 2.30 1nwbA10 ASN 27 H -0.07 0.37 -0.77 -0.55 8.53 7.52 1nwbA10 ASN 27 HA -0.10 0.17 0.94 -0.75 4.76 5.01 1nwbA10 ASN 27 HB2 -0.23 0.03 0.19 -0.04 2.88 2.83 1nwbA10 ASN 27 HB3 -0.29 -0.08 0.13 -0.04 2.79 2.51 1nwbA10 ASN 27 HD21 -0.20 0.36 0.05 -0.04 7.03 7.20 1nwbA10 ASN 27 HD22 -0.05 -0.13 -0.01 -0.04 7.74 7.50 1nwbA10 ASN 28 H -0.05 0.31 -0.19 -0.55 8.53 8.06 1nwbA10 ASN 28 HA -0.03 0.05 0.35 -0.75 4.76 4.36 1nwbA10 ASN 28 HB2 -0.03 -0.03 -0.27 -0.04 2.88 2.51 1nwbA10 ASN 28 HB3 -0.04 0.06 0.19 -0.04 2.79 2.95 1nwbA10 ASN 28 HD21 -0.02 0.00 0.05 -0.04 7.03 7.02 1nwbA10 ASN 28 HD22 -0.02 -0.05 0.03 -0.04 7.74 7.67 1nwbA10 ILE 29 H -0.07 0.57 -0.20 -0.55 8.25 8.00 1nwbA10 ILE 29 HA -0.05 0.15 0.81 -0.75 4.18 4.34 1nwbA10 ILE 29 HB -0.10 -0.02 0.05 -0.04 1.89 1.78 1nwbA10 ILE 29 HG12 -0.10 -0.00 -0.06 -0.04 1.49 1.30 1nwbA10 ILE 29 HG13 -0.15 0.30 -0.24 -0.04 1.21 1.08 1nwbA10 ILE 29 HG23 -0.03 -0.02 -0.23 -0.04 0.93 0.61 1nwbA10 ILE 29 HD13 -0.31 -0.02 -0.02 -0.04 0.88 0.50 1nwbA10 GLU 30 H -0.02 0.14 0.13 -0.55 8.60 8.31 1nwbA10 GLU 30 HA -0.00 0.25 0.93 -0.75 4.29 4.71 1nwbA10 GLU 30 HB2 -0.01 0.01 0.00 -0.04 2.09 2.06 1nwbA10 GLU 30 HB3 0.00 -0.01 0.07 -0.04 1.99 2.02 1nwbA10 GLU 30 HG2 0.00 -0.01 0.10 -0.04 2.34 2.39 1nwbA10 GLU 30 HG3 -0.00 0.07 -0.02 -0.04 2.34 2.34 1nwbA10 ASN 31 H -0.00 -0.01 -0.13 -0.55 8.53 7.84 1nwbA10 ASN 31 HA 0.03 0.28 0.71 -0.75 4.76 5.02 1nwbA10 ASN 31 HB2 0.01 -0.07 0.03 -0.04 2.88 2.81 1nwbA10 ASN 31 HB3 0.03 -0.01 0.16 -0.04 2.79 2.93 1nwbA10 ASN 31 HD21 0.02 -0.03 -0.02 -0.04 7.03 6.96 1nwbA10 ASN 31 HD22 0.02 -0.02 -0.02 -0.04 7.74 7.68 1nwbA10 PRO 32 HA 0.06 0.13 0.51 -0.51 4.44 4.63 1nwbA10 PRO 32 HB2 0.08 -0.03 -0.12 -0.04 2.28 2.18 1nwbA10 PRO 32 HB3 0.05 0.04 0.01 -0.04 2.02 2.08 1nwbA10 PRO 32 HG2 0.04 -0.01 -0.13 -0.04 2.03 1.88 1nwbA10 PRO 32 HG3 0.02 0.11 -0.13 -0.04 2.03 1.99 1nwbA10 PRO 32 HD2 0.04 0.24 0.04 -0.04 3.68 3.95 1nwbA10 PRO 32 HD3 0.01 0.07 -0.32 -0.04 3.65 3.37 1nwbA10 ILE 33 H 0.13 0.15 0.14 -0.55 8.25 8.11 1nwbA10 ILE 33 HA 0.09 0.48 0.95 -0.75 4.18 4.95 1nwbA10 ILE 33 HB 0.09 -0.06 0.01 -0.04 1.89 1.89 1nwbA10 ILE 33 HG12 0.07 0.03 -0.10 -0.04 1.49 1.44 1nwbA10 ILE 33 HG13 0.07 0.07 -0.81 -0.04 1.21 0.50 1nwbA10 ILE 33 HG23 0.07 -0.01 -0.30 -0.04 0.93 0.65 1nwbA10 ILE 33 HD13 0.05 -0.01 -0.19 -0.04 0.88 0.68 1nwbA10 LEU 34 H 0.11 0.31 0.17 -0.55 8.37 8.41 1nwbA10 LEU 34 HA 0.07 0.32 0.83 -0.75 4.35 4.83 1nwbA10 LEU 34 HB2 0.10 -0.01 -0.03 -0.04 1.64 1.65 1nwbA10 LEU 34 HB3 0.12 -0.05 0.06 -0.04 1.64 1.73 1nwbA10 LEU 34 HG 0.09 0.06 -0.03 -0.04 1.64 1.72 1nwbA10 LEU 34 HD13 0.09 -0.03 -0.14 -0.04 0.93 0.81 1nwbA10 LEU 34 HD23 0.14 0.00 -0.12 -0.04 0.89 0.88 1nwbA10 ARG 35 H 0.02 0.30 0.32 -0.55 8.46 8.54 1nwbA10 ARG 35 HA 0.01 0.35 1.09 -0.75 4.34 5.04 1nwbA10 ARG 35 HB2 0.00 -0.00 -0.11 -0.04 1.90 1.75 1nwbA10 ARG 35 HB3 -0.02 0.04 0.04 -0.04 1.80 1.82 1nwbA10 ARG 35 HG2 -0.03 -0.14 -0.08 -0.04 1.67 1.38 1nwbA10 ARG 35 HG3 -0.02 -0.04 -0.10 -0.04 1.67 1.47 1nwbA10 ARG 35 HD2 -0.05 0.03 -0.73 -0.04 3.22 2.43 1nwbA10 ARG 35 HD3 -0.06 0.12 -0.70 -0.04 3.22 2.55 1nwbA10 ILE 36 H -0.06 0.25 0.29 -0.55 8.25 8.19 1nwbA10 ILE 36 HA -0.03 0.24 0.80 -0.75 4.18 4.43 1nwbA10 ILE 36 HB -0.18 -0.08 0.25 -0.04 1.89 1.84 1nwbA10 ILE 36 HG12 -0.12 0.01 -0.12 -0.04 1.49 1.23 1nwbA10 ILE 36 HG13 -0.37 0.02 -0.07 -0.04 1.21 0.75 1nwbA10 ILE 36 HG23 -0.22 0.00 -0.21 -0.04 0.93 0.47 1nwbA10 ILE 36 HD13 0.17 0.01 -0.11 -0.04 0.88 0.91 1nwbA10 ARG 37 H -0.06 0.50 0.19 -0.55 8.46 8.54 1nwbA10 ARG 37 HA -0.12 0.07 0.98 -0.75 4.34 4.52 1nwbA10 ARG 37 HB2 -0.08 0.00 -0.15 -0.04 1.90 1.64 1nwbA10 ARG 37 HB3 -0.08 0.06 -0.09 -0.04 1.80 1.64 1nwbA10 ARG 37 HG2 -0.09 -0.00 0.07 -0.04 1.67 1.61 1nwbA10 ARG 37 HG3 -0.07 -0.08 -0.03 -0.04 1.67 1.45 1nwbA10 ARG 37 HD2 -0.07 -0.01 -0.08 -0.04 3.22 3.02 1nwbA10 ARG 37 HD3 -0.07 0.08 -0.06 -0.04 3.22 3.12 1nwbA10 VAL 38 H -0.16 0.08 0.09 -0.55 8.24 7.70 1nwbA10 VAL 38 HA -0.03 0.09 0.54 -0.75 4.13 3.98 1nwbA10 VAL 38 HB -0.15 0.00 -0.02 -0.04 2.12 1.91 1nwbA10 VAL 38 HG13 -0.43 0.01 -0.08 -0.04 0.97 0.44 1nwbA10 VAL 38 HG23 -0.43 0.01 -0.07 -0.04 0.95 0.41 1nwbA10 VAL 39 H 0.09 0.24 0.08 -0.55 8.24 8.09 1nwbA10 VAL 39 HA -0.01 0.15 0.64 -0.75 4.13 4.16 1nwbA10 VAL 39 HB -0.04 0.07 -0.20 -0.04 2.12 1.91 1nwbA10 VAL 39 HG13 -0.03 -0.03 0.07 -0.04 0.97 0.94 1nwbA10 VAL 39 HG23 -0.02 0.01 -0.17 -0.04 0.95 0.73 1nwbA10 PRO 40 HA 0.15 0.04 0.60 -0.51 4.44 4.72 1nwbA10 PRO 40 HB2 0.06 0.03 0.06 -0.04 2.28 2.39 1nwbA10 PRO 40 HB3 0.09 0.02 0.08 -0.04 2.02 2.16 1nwbA10 PRO 40 HG2 0.02 0.04 0.12 -0.04 2.03 2.16 1nwbA10 PRO 40 HG3 0.03 0.04 0.06 -0.04 2.03 2.11 1nwbA10 PRO 40 HD2 0.00 0.12 0.17 -0.04 3.68 3.93 1nwbA10 PRO 40 HD3 0.00 0.13 0.09 -0.04 3.65 3.84 1nwbA10 GLY 41 H 0.09 0.23 0.29 -0.55 8.43 8.49 1nwbA10 GLY 41 HA2 -0.03 -0.00 0.29 -0.51 4.01 3.75 1nwbA10 GLY 41 HA3 0.00 0.14 0.59 -0.51 4.01 4.23 1nwbA10 GLY 42 H -0.07 0.09 0.01 -0.55 8.43 7.91 1nwbA10 GLY 42 HA2 -0.06 -0.03 0.39 -0.51 4.01 3.79 1nwbA10 GLY 42 HA3 -0.09 0.32 0.83 -0.51 4.01 4.57 1nwbA10 CYS 43 H -0.20 0.13 0.15 -0.55 8.50 8.03 1nwbA10 CYS 43 HA -0.28 0.14 0.45 -0.75 4.58 4.15 1nwbA10 CYS 43 HB2 -0.72 0.02 0.11 -0.04 2.97 2.34 1nwbA10 CYS 43 HB3 -0.61 -0.07 0.13 -0.04 2.97 2.37 1nwbA10 SER 44 H -0.18 -0.00 -0.03 -0.55 8.46 7.70 1nwbA10 SER 44 HA -0.14 0.06 0.39 -0.75 4.49 4.05 1nwbA10 SER 44 HB2 -0.11 -0.06 0.11 -0.04 3.95 3.84 1nwbA10 SER 44 HB3 -0.09 0.12 -0.07 -0.04 3.93 3.85 1nwbA10 GLY 45 H -0.16 -0.00 -0.34 -0.55 8.43 7.38 1nwbA10 GLY 45 HA2 -0.34 0.07 0.19 -0.51 4.01 3.42 1nwbA10 GLY 45 HA3 -0.15 0.15 0.57 -0.51 4.01 4.07 1nwbA10 PHE 46 H -0.60 0.09 0.10 -0.55 8.34 7.38 1nwbA10 PHE 46 HA -0.07 0.10 0.45 -0.75 4.62 4.35 1nwbA10 PHE 46 HB2 -0.07 -0.00 0.18 -0.04 3.15 3.21 1nwbA10 PHE 46 HB3 -0.07 0.02 0.05 -0.04 3.06 3.02 1nwbA10 PHE 46 HD2 -0.01 0.01 0.09 -0.04 7.28 7.32 1nwbA10 PHE 46 HE2 0.01 -0.01 0.02 -0.04 7.38 7.37 1nwbA10 PHE 46 HZ 0.01 0.00 0.01 -0.04 7.32 7.30 1nwbA10 GLN 47 H -0.02 0.35 0.36 -0.55 8.47 8.61 1nwbA10 GLN 47 HA -0.39 0.07 0.85 -0.75 4.36 4.13 1nwbA10 GLN 47 HB2 0.01 -0.13 -0.40 -0.04 2.15 1.59 1nwbA10 GLN 47 HB3 -0.08 -0.06 -0.08 -0.04 2.02 1.76 1nwbA10 GLN 47 HG2 -0.01 0.03 0.30 -0.04 2.40 2.68 1nwbA10 GLN 47 HG3 0.13 -0.12 0.04 -0.04 2.39 2.40 1nwbA10 GLN 47 HE21 -0.01 -0.03 0.13 -0.04 6.97 7.02 1nwbA10 GLN 47 HE22 -0.09 -0.35 0.10 -0.04 7.69 7.32 1nwbA10 TYR 48 H -0.61 0.10 0.05 -0.55 8.29 7.29 1nwbA10 TYR 48 HA -0.09 0.05 0.67 -0.75 4.56 4.43 1nwbA10 TYR 48 HB2 -0.01 -0.04 -0.01 -0.04 3.06 2.96 1nwbA10 TYR 48 HB3 -0.07 0.22 -0.06 -0.04 2.98 3.02 1nwbA10 TYR 48 HD2 -0.03 -0.06 -0.09 -0.04 7.15 6.93 1nwbA10 TYR 48 HE2 -0.14 0.01 -0.08 -0.04 6.85 6.60 1nwbA10 ALA 49 H -0.13 0.17 0.20 -0.55 8.40 8.10 1nwbA10 ALA 49 HA -1.13 0.08 0.54 -0.75 4.34 3.08 1nwbA10 ALA 49 HB3 -0.50 0.01 0.03 -0.04 1.41 0.91 1nwbA10 MET 50 H -0.44 0.22 0.18 -0.55 8.47 7.89 1nwbA10 MET 50 HA -0.05 0.28 0.96 -0.75 4.52 4.96 1nwbA10 MET 50 HB2 0.10 -0.05 -0.01 -0.04 2.15 2.15 1nwbA10 MET 50 HB3 0.10 0.05 -0.13 -0.04 2.03 2.02 1nwbA10 MET 50 HG2 0.31 0.06 -0.01 -0.04 2.63 2.95 1nwbA10 MET 50 HG3 0.27 -0.03 0.13 -0.04 2.56 2.89 1nwbA10 MET 50 HE3 0.21 -0.01 -0.20 -0.04 2.10 2.06 1nwbA10 GLY 51 H -0.02 0.26 0.28 -0.55 8.43 8.40 1nwbA10 GLY 51 HA2 0.03 0.08 0.44 -0.51 4.01 4.05 1nwbA10 GLY 51 HA3 -0.17 0.09 0.31 -0.51 4.01 3.73 1nwbA10 PHE 52 H -0.17 0.15 0.13 -0.55 8.34 7.89 1nwbA10 PHE 52 HA 0.03 0.25 0.67 -0.75 4.62 4.82 1nwbA10 PHE 52 HB2 0.02 0.08 0.07 -0.04 3.15 3.28 1nwbA10 PHE 52 HB3 0.03 -0.05 0.08 -0.04 3.06 3.08 1nwbA10 PHE 52 HD2 0.02 0.04 -0.09 -0.04 7.28 7.21 1nwbA10 PHE 52 HE2 0.02 0.01 -0.00 -0.04 7.38 7.37 1nwbA10 PHE 52 HZ 0.02 0.00 0.01 -0.04 7.32 7.31 1nwbA10 ASP 53 H 0.11 0.39 0.33 -0.55 8.40 8.69 1nwbA10 ASP 53 HA -0.00 0.14 0.64 -0.75 4.63 4.64 1nwbA10 ASP 53 HB2 0.03 0.07 0.05 -0.04 2.71 2.83 1nwbA10 ASP 53 HB3 0.05 0.02 -0.07 -0.04 2.70 2.66 1nwbA10 ASP 54 H 0.04 0.08 0.16 -0.55 8.40 8.14 1nwbA10 ASP 54 HA 0.10 0.18 0.57 -0.75 4.63 4.72 1nwbA10 ASP 54 HB2 0.04 -0.05 0.14 -0.04 2.71 2.79 1nwbA10 ASP 54 HB3 0.04 0.02 -0.07 -0.04 2.70 2.64 1nwbA10 THR 55 H 0.04 0.13 0.07 -0.55 8.28 7.96 1nwbA10 THR 55 HA 0.04 0.14 0.36 -0.75 4.39 4.17 1nwbA10 THR 55 HB 0.02 0.06 -0.45 -0.04 4.32 3.92 1nwbA10 THR 55 HG23 0.01 0.06 -0.20 -0.04 1.22 1.05 1nwbA10 VAL 56 H 0.02 0.18 0.10 -0.55 8.24 7.99 1nwbA10 VAL 56 HA 0.02 0.09 0.67 -0.75 4.13 4.15 1nwbA10 VAL 56 HB 0.03 0.02 0.03 -0.04 2.12 2.15 1nwbA10 VAL 56 HG13 0.01 0.06 -0.10 -0.04 0.97 0.90 1nwbA10 VAL 56 HG23 0.02 -0.01 -0.04 -0.04 0.95 0.88 1nwbA10 GLU 57 H 0.00 0.03 0.10 -0.55 8.60 8.18 1nwbA10 GLU 57 HA -0.00 0.23 0.55 -0.75 4.29 4.31 1nwbA10 GLU 57 HB2 -0.02 -0.11 -0.12 -0.04 2.09 1.80 1nwbA10 GLU 57 HB3 -0.01 0.04 0.06 -0.04 1.99 2.04 1nwbA10 GLU 57 HG2 -0.00 0.05 -0.08 -0.04 2.34 2.27 1nwbA10 GLU 57 HG3 -0.01 -0.05 -0.02 -0.04 2.34 2.23 1nwbA10 GLU 58 H -0.01 0.18 0.07 -0.55 8.60 8.29 1nwbA10 GLU 58 HA -0.02 0.21 0.59 -0.75 4.29 4.33 1nwbA10 GLU 58 HB2 -0.01 0.01 0.09 -0.04 2.09 2.13 1nwbA10 GLU 58 HB3 -0.02 0.01 0.08 -0.04 1.99 2.03 1nwbA10 GLU 58 HG2 -0.01 -0.00 0.05 -0.04 2.34 2.33 1nwbA10 GLU 58 HG3 -0.02 0.00 0.11 -0.04 2.34 2.39 1nwbA10 GLY 59 H -0.04 -0.07 -0.83 -0.55 8.43 6.95 1nwbA10 GLY 59 HA2 -0.08 0.13 0.33 -0.51 4.01 3.88 1nwbA10 GLY 59 HA3 -0.06 0.05 0.35 -0.51 4.01 3.84 1nwbA10 ASP 60 H -0.07 0.23 0.03 -0.55 8.40 8.04 1nwbA10 ASP 60 HA -0.09 0.31 0.89 -0.75 4.63 4.98 1nwbA10 ASP 60 HB2 -0.02 -0.13 0.03 -0.04 2.71 2.54 1nwbA10 ASP 60 HB3 -0.01 0.12 -0.12 -0.04 2.70 2.65 1nwbA10 HIS 61 H 0.06 -0.02 0.15 -0.55 8.41 8.07 1nwbA10 HIS 61 HA -0.03 0.28 0.83 -0.75 4.63 4.96 1nwbA10 HIS 61 HB2 -0.01 -0.07 0.19 -0.04 3.26 3.34 1nwbA10 HIS 61 HB3 0.03 -0.03 0.03 -0.04 3.20 3.19 1nwbA10 HIS 61 HD2 -0.15 0.17 0.03 -0.04 6.97 6.98 1nwbA10 HIS 61 HE1 0.03 0.00 -0.13 -0.04 7.75 7.61 1nwbA10 VAL 62 H -0.01 0.32 0.22 -0.55 8.24 8.21 1nwbA10 VAL 62 HA 0.09 0.35 0.69 -0.75 4.13 4.51 1nwbA10 VAL 62 HB -0.00 0.05 0.19 -0.04 2.12 2.32 1nwbA10 VAL 62 HG13 0.02 -0.02 -0.07 -0.04 0.97 0.85 1nwbA10 VAL 62 HG23 0.04 -0.01 -0.03 -0.04 0.95 0.91 1nwbA10 PHE 63 H 0.25 0.46 0.37 -0.55 8.34 8.87 1nwbA10 PHE 63 HA 0.06 0.17 1.03 -0.75 4.62 5.12 1nwbA10 PHE 63 HB2 0.14 0.07 0.05 -0.04 3.15 3.37 1nwbA10 PHE 63 HB3 0.14 -0.05 0.07 -0.04 3.06 3.18 1nwbA10 PHE 63 HD2 0.08 0.01 -0.04 -0.04 7.28 7.30 1nwbA10 PHE 63 HE2 0.06 -0.07 -0.08 -0.04 7.38 7.24 1nwbA10 PHE 63 HZ -0.04 -0.10 0.19 -0.04 7.32 7.33 1nwbA10 GLU 64 H 0.17 0.16 0.16 -0.55 8.60 8.54 1nwbA10 GLU 64 HA 0.15 0.12 0.61 -0.75 4.29 4.41 1nwbA10 GLU 64 HB2 0.08 -0.01 0.14 -0.04 2.09 2.25 1nwbA10 GLU 64 HB3 0.08 0.04 0.08 -0.04 1.99 2.14 1nwbA10 GLU 64 HG2 0.07 0.01 -0.03 -0.04 2.34 2.34 1nwbA10 GLU 64 HG3 0.06 0.01 0.03 -0.04 2.34 2.40 1nwbA10 TYR 65 H 0.20 0.33 0.33 -0.55 8.29 8.60 1nwbA10 TYR 65 HA 0.06 0.18 0.79 -0.75 4.56 4.84 1nwbA10 TYR 65 HB2 0.08 0.22 -0.08 -0.04 3.06 3.23 1nwbA10 TYR 65 HB3 0.05 -0.08 0.05 -0.04 2.98 2.96 1nwbA10 TYR 65 HD2 0.03 -0.02 0.00 -0.04 7.15 7.13 1nwbA10 TYR 65 HE2 -0.05 -0.04 0.01 -0.04 6.85 6.73 1nwbA10 ASP 66 H 0.33 0.15 0.08 -0.55 8.40 8.41 1nwbA10 ASP 66 HA 0.11 0.09 0.43 -0.75 4.63 4.50 1nwbA10 ASP 66 HB2 0.07 -0.04 0.15 -0.04 2.71 2.85 1nwbA10 ASP 66 HB3 0.00 0.02 0.19 -0.04 2.70 2.87 1nwbA10 GLY 67 H 0.09 0.62 0.42 -0.55 8.43 9.03 1nwbA10 GLY 67 HA2 0.06 0.00 0.33 -0.51 4.01 3.89 1nwbA10 GLY 67 HA3 0.04 0.07 0.44 -0.51 4.01 4.06 1nwbA10 VAL 68 H 0.13 0.09 -0.31 -0.55 8.24 7.61 1nwbA10 VAL 68 HA 0.08 0.22 0.57 -0.75 4.13 4.24 1nwbA10 VAL 68 HB 0.08 -0.16 -0.25 -0.04 2.12 1.75 1nwbA10 VAL 68 HG13 0.08 0.05 -0.21 -0.04 0.97 0.84 1nwbA10 VAL 68 HG23 0.03 0.08 -0.43 -0.04 0.95 0.59 1nwbA10 LYS 69 H 0.10 0.46 0.15 -0.55 8.42 8.58 1nwbA10 LYS 69 HA 0.17 0.35 1.02 -0.75 4.32 5.11 1nwbA10 LYS 69 HB2 0.09 0.03 0.05 -0.04 1.87 1.99 1nwbA10 LYS 69 HB3 0.10 -0.02 -0.03 -0.04 1.79 1.80 1nwbA10 LYS 69 HG2 0.07 0.00 -0.11 -0.04 1.46 1.38 1nwbA10 LYS 69 HG3 0.10 -0.02 -0.39 -0.04 1.46 1.10 1nwbA10 LYS 69 HD2 0.07 -0.02 -0.22 -0.04 1.69 1.48 1nwbA10 LYS 69 HD3 0.07 0.10 -0.04 -0.04 1.68 1.77 1nwbA10 LYS 69 HE2 0.04 0.02 -0.06 -0.04 2.99 2.95 1nwbA10 LYS 69 HE3 0.05 -0.03 -0.08 -0.04 2.99 2.89 1nwbA10 VAL 70 H 0.25 0.47 0.36 -0.55 8.24 8.77 1nwbA10 VAL 70 HA 0.15 0.09 1.01 -0.75 4.13 4.63 1nwbA10 VAL 70 HB 0.35 0.00 0.14 -0.04 2.12 2.57 1nwbA10 VAL 70 HG13 0.17 0.02 -0.03 -0.04 0.97 1.09 1nwbA10 VAL 70 HG23 0.27 -0.02 -0.13 -0.04 0.95 1.03 1nwbA10 VAL 71 H 0.09 0.88 0.49 -0.55 8.24 9.15 1nwbA10 VAL 71 HA 0.10 0.43 0.74 -0.75 4.13 4.65 1nwbA10 VAL 71 HB 0.03 -0.16 -0.01 -0.04 2.12 1.95 1nwbA10 VAL 71 HG13 0.07 0.04 -0.45 -0.04 0.97 0.59 1nwbA10 VAL 71 HG23 0.02 -0.00 -0.20 -0.04 0.95 0.72 1nwbA10 ILE 72 H 0.04 -0.02 0.15 -0.55 8.25 7.88 1nwbA10 ILE 72 HA -0.08 -0.04 0.93 -0.75 4.18 4.23 1nwbA10 ILE 72 HB -0.16 -0.01 0.14 -0.04 1.89 1.81 1nwbA10 ILE 72 HG12 -0.26 0.11 -0.21 -0.04 1.49 1.09 1nwbA10 ILE 72 HG13 -0.00 -0.11 -0.64 -0.04 1.21 0.42 1nwbA10 ILE 72 HG23 -0.30 0.02 -0.08 -0.04 0.93 0.53 1nwbA10 ILE 72 HD13 -0.35 0.02 -0.11 -0.04 0.88 0.40 1nwbA10 ASP 73 H -0.05 0.22 0.15 -0.55 8.40 8.17 1nwbA10 ASP 73 HA -0.01 0.07 0.36 -0.75 4.63 4.30 1nwbA10 ASP 73 HB2 0.01 -0.20 0.10 -0.04 2.71 2.58 1nwbA10 ASP 73 HB3 0.03 0.02 0.18 -0.04 2.70 2.90 1nwbA10 PRO 74 HA -0.02 0.19 0.62 -0.51 4.44 4.73 1nwbA10 PRO 74 HB2 -0.05 0.04 0.04 -0.04 2.28 2.27 1nwbA10 PRO 74 HB3 -0.04 0.14 0.16 -0.04 2.02 2.25 1nwbA10 PRO 74 HG2 0.04 0.04 0.08 -0.04 2.03 2.14 1nwbA10 PRO 74 HG3 -0.01 0.09 0.09 -0.04 2.03 2.16 1nwbA10 PRO 74 HD2 0.06 0.04 0.25 -0.04 3.68 3.99 1nwbA10 PRO 74 HD3 0.00 0.11 0.22 -0.04 3.65 3.94 1nwbA10 PHE 75 H 0.15 0.06 -0.12 -0.55 8.34 7.88 1nwbA10 PHE 75 HA -0.04 0.21 0.60 -0.75 4.62 4.64 1nwbA10 PHE 75 HB2 -0.03 -0.05 0.10 -0.04 3.15 3.13 1nwbA10 PHE 75 HB3 -0.02 0.03 -0.08 -0.04 3.06 2.95 1nwbA10 PHE 75 HD2 -0.01 -0.01 0.00 -0.04 7.28 7.22 1nwbA10 PHE 75 HE2 -0.03 0.01 -0.01 -0.04 7.38 7.32 1nwbA10 PHE 75 HZ -0.02 0.01 -0.01 -0.04 7.32 7.26 1nwbA10 SER 76 H 0.05 0.01 -0.32 -0.55 8.46 7.66 1nwbA10 SER 76 HA 0.09 0.17 0.54 -0.75 4.49 4.54 1nwbA10 SER 76 HB2 -0.23 0.01 -0.13 -0.04 3.95 3.56 1nwbA10 SER 76 HB3 -0.11 -0.11 0.01 -0.04 3.93 3.68 1nwbA10 MET 77 H -0.06 0.14 -0.47 -0.55 8.47 7.53 1nwbA10 MET 77 HA -0.35 0.06 0.25 -0.75 4.52 3.73 1nwbA10 MET 77 HB2 -0.08 0.03 0.16 -0.04 2.15 2.23 1nwbA10 MET 77 HB3 -0.12 0.02 -0.05 -0.04 2.03 1.84 1nwbA10 MET 77 HG2 -0.51 -0.03 0.02 -0.04 2.63 2.07 1nwbA10 MET 77 HG3 0.08 0.04 0.03 -0.04 2.56 2.67 1nwbA10 MET 77 HE3 -1.14 -0.02 -0.01 -0.04 2.10 0.89 1nwbA10 PRO 78 HA -0.04 0.08 0.43 -0.51 4.44 4.40 1nwbA10 PRO 78 HB2 -0.11 0.03 0.03 -0.04 2.28 2.19 1nwbA10 PRO 78 HB3 -0.08 -0.01 0.07 -0.04 2.02 1.96 1nwbA10 PRO 78 HG2 -0.14 0.10 -0.02 -0.04 2.03 1.93 1nwbA10 PRO 78 HG3 -0.15 0.04 0.06 -0.04 2.03 1.94 1nwbA10 PRO 78 HD2 -0.03 -0.00 -0.92 -0.04 3.68 2.68 1nwbA10 PRO 78 HD3 -0.09 0.28 -0.00 -0.04 3.65 3.80 1nwbA10 TYR 79 H 0.04 0.22 -1.17 -0.55 8.29 6.82 1nwbA10 TYR 79 HA -0.01 0.17 0.83 -0.75 4.56 4.79 1nwbA10 TYR 79 HB2 -0.07 0.06 -0.00 -0.04 3.06 3.02 1nwbA10 TYR 79 HB3 -0.22 0.00 -0.07 -0.04 2.98 2.65 1nwbA10 TYR 79 HD2 0.02 0.03 0.06 -0.04 7.15 7.21 1nwbA10 TYR 79 HE2 -0.01 -0.02 -0.02 -0.04 6.85 6.76 1nwbA10 VAL 80 H -0.01 0.29 -0.21 -0.55 8.24 7.77 1nwbA10 VAL 80 HA 0.22 0.14 0.59 -0.75 4.13 4.33 1nwbA10 VAL 80 HB 0.22 -0.06 0.02 -0.04 2.12 2.27 1nwbA10 VAL 80 HG13 -0.51 0.07 -0.33 -0.04 0.97 0.16 1nwbA10 VAL 80 HG23 -0.21 -0.02 -0.08 -0.04 0.95 0.61 1nwbA10 ASN 81 H 0.13 0.13 -0.14 -0.55 8.53 8.10 1nwbA10 ASN 81 HA 0.41 0.11 0.79 -0.75 4.76 5.32 1nwbA10 ASN 81 HB2 0.21 -0.06 0.00 -0.04 2.88 2.99 1nwbA10 ASN 81 HB3 0.06 0.10 0.07 -0.04 2.79 2.97 1nwbA10 ASN 81 HD21 0.10 -0.02 -0.14 -0.04 7.03 6.92 1nwbA10 ASN 81 HD22 0.07 0.00 -0.05 -0.04 7.74 7.73 1nwbA10 GLY 82 H 0.46 0.15 0.23 -0.55 8.43 8.72 1nwbA10 GLY 82 HA2 0.02 -0.00 0.36 -0.51 4.01 3.87 1nwbA10 GLY 82 HA3 0.10 -0.00 0.39 -0.51 4.01 3.99 1nwbA10 ALA 83 H 0.30 0.33 -0.02 -0.55 8.40 8.45 1nwbA10 ALA 83 HA 0.09 0.11 0.57 -0.75 4.34 4.35 1nwbA10 ALA 83 HB3 0.22 0.04 -0.21 -0.04 1.41 1.42 1nwbA10 GLU 84 H 0.06 0.26 0.22 -0.55 8.60 8.59 1nwbA10 GLU 84 HA -0.46 0.14 0.91 -0.75 4.29 4.13 1nwbA10 GLU 84 HB2 -0.19 -0.02 0.24 -0.04 2.09 2.07 1nwbA10 GLU 84 HB3 -0.21 0.02 0.08 -0.04 1.99 1.83 1nwbA10 GLU 84 HG2 -0.02 0.02 0.11 -0.04 2.34 2.41 1nwbA10 GLU 84 HG3 -0.03 -0.10 -0.05 -0.04 2.34 2.11 1nwbA10 LEU 85 H -0.19 0.19 0.13 -0.55 8.37 7.95 1nwbA10 LEU 85 HA 0.09 0.20 1.07 -0.75 4.35 4.95 1nwbA10 LEU 85 HB2 0.29 0.08 -0.02 -0.04 1.64 1.95 1nwbA10 LEU 85 HB3 0.40 -0.06 -0.02 -0.04 1.64 1.93 1nwbA10 LEU 85 HG 0.20 -0.15 -0.03 -0.04 1.64 1.62 1nwbA10 LEU 85 HD13 0.17 0.04 -0.27 -0.04 0.93 0.83 1nwbA10 LEU 85 HD23 0.28 0.02 -0.10 -0.04 0.89 1.05 1nwbA10 ASP 86 H 0.03 0.38 0.29 -0.55 8.40 8.56 1nwbA10 ASP 86 HA 0.05 -0.03 0.88 -0.75 4.63 4.77 1nwbA10 ASP 86 HB2 0.01 -0.01 0.00 -0.04 2.71 2.67 1nwbA10 ASP 86 HB3 0.01 0.03 -0.05 -0.04 2.70 2.66 1nwbA10 TYR 87 H 0.17 0.02 0.11 -0.55 8.29 8.03 1nwbA10 TYR 87 HA 0.02 0.15 0.44 -0.75 4.56 4.42 1nwbA10 TYR 87 HB2 0.03 0.01 0.01 -0.04 3.06 3.07 1nwbA10 TYR 87 HB3 -0.00 -0.15 0.06 -0.04 2.98 2.85 1nwbA10 TYR 87 HD2 0.02 -0.00 -0.06 -0.04 7.15 7.06 1nwbA10 TYR 87 HE2 -0.03 0.00 -0.06 -0.04 6.85 6.73 1nwbA10 VAL 88 H -0.19 0.18 -0.02 -0.55 8.24 7.66 1nwbA10 VAL 88 HA -0.03 0.20 0.73 -0.75 4.13 4.28 1nwbA10 VAL 88 HB -0.10 0.01 -0.06 -0.04 2.12 1.93 1nwbA10 VAL 88 HG13 -0.06 -0.02 -0.18 -0.04 0.97 0.66 1nwbA10 VAL 88 HG23 -0.02 0.03 -0.19 -0.04 0.95 0.73 1nwbA10 VAL 89 H -0.05 0.28 0.12 -0.55 8.24 8.04 1nwbA10 VAL 89 HA -0.17 -0.03 0.95 -0.75 4.13 4.13 1nwbA10 VAL 89 HB 0.00 0.02 0.07 -0.04 2.12 2.17 1nwbA10 VAL 89 HG13 -0.01 -0.03 -0.05 -0.04 0.97 0.84 1nwbA10 VAL 89 HG23 0.05 0.04 -0.43 -0.04 0.95 0.57 1nwbA10 ASP 90 H -0.06 0.13 0.17 -0.55 8.40 8.09 1nwbA10 ASP 90 HA 0.00 0.20 0.47 -0.75 4.63 4.55 1nwbA10 ASP 90 HB2 -0.01 -0.05 -0.13 -0.04 2.71 2.49 1nwbA10 ASP 90 HB3 0.04 -0.11 0.17 -0.04 2.70 2.76 1nwbA10 PHE 91 H 0.14 0.14 0.10 -0.55 8.34 8.17 1nwbA10 PHE 91 HA -0.04 0.09 0.32 -0.75 4.62 4.25 1nwbA10 PHE 91 HB2 -0.05 -0.02 -0.10 -0.04 3.15 2.93 1nwbA10 PHE 91 HB3 -0.06 0.02 0.03 -0.04 3.06 3.01 1nwbA10 PHE 91 HD2 -0.03 0.03 0.08 -0.04 7.28 7.32 1nwbA10 PHE 91 HE2 -0.02 0.04 0.03 -0.04 7.38 7.39 1nwbA10 PHE 91 HZ -0.02 0.04 0.03 -0.04 7.32 7.32 1nwbA10 MET 92 H -0.21 0.08 0.19 -0.55 8.47 7.99 1nwbA10 MET 92 HA -0.19 0.08 0.45 -0.75 4.52 4.11 1nwbA10 MET 92 HB2 -0.11 0.03 0.15 -0.04 2.15 2.18 1nwbA10 MET 92 HB3 -0.34 -0.06 0.16 -0.04 2.03 1.76 1nwbA10 MET 92 HG2 0.17 -0.10 0.07 -0.04 2.63 2.73 1nwbA10 MET 92 HG3 0.02 0.10 -0.24 -0.04 2.56 2.40 1nwbA10 MET 92 HE3 0.04 0.01 -0.01 -0.04 2.10 2.10 1nwbA10 GLY 93 H 0.06 0.01 -0.32 -0.55 8.43 7.63 1nwbA10 GLY 93 HA2 -0.04 -0.06 0.36 -0.51 4.01 3.76 1nwbA10 GLY 93 HA3 -0.04 0.14 0.66 -0.51 4.01 4.27 1nwbA10 GLY 94 H -0.12 -0.02 0.23 -0.55 8.43 7.97 1nwbA10 GLY 94 HA2 -0.27 0.12 0.71 -0.51 4.01 4.06 1nwbA10 GLY 94 HA3 -0.26 -0.02 0.47 -0.51 4.01 3.69 1nwbA10 GLY 95 H -0.65 0.15 0.28 -0.55 8.43 7.66 1nwbA10 GLY 95 HA2 -3.05 -0.03 0.23 -0.51 4.01 0.64 1nwbA10 GLY 95 HA3 -1.21 0.20 0.69 -0.51 4.01 3.18 1nwbA10 PHE 96 H -0.56 0.07 0.12 -0.55 8.34 7.41 1nwbA10 PHE 96 HA -0.06 0.21 0.94 -0.75 4.62 4.95 1nwbA10 PHE 96 HB2 -0.08 -0.03 0.05 -0.04 3.15 3.05 1nwbA10 PHE 96 HB3 -0.03 0.33 -0.20 -0.04 3.06 3.12 1nwbA10 PHE 96 HD2 -0.01 0.13 -0.21 -0.04 7.28 7.16 1nwbA10 PHE 96 HE2 0.04 0.05 -0.04 -0.04 7.38 7.40 1nwbA10 PHE 96 HZ 0.03 0.05 -0.03 -0.04 7.32 7.32 1nwbA10 THR 97 H 0.05 0.41 0.16 -0.55 8.28 8.35 1nwbA10 THR 97 HA -0.04 0.16 0.79 -0.75 4.39 4.54 1nwbA10 THR 97 HB -0.06 -0.14 0.05 -0.04 4.32 4.13 1nwbA10 THR 97 HG23 -0.03 -0.02 -0.17 -0.04 1.22 0.97 1nwbA10 ILE 98 H -0.06 0.33 0.20 -0.55 8.25 8.17 1nwbA10 ILE 98 HA 0.01 0.01 1.04 -0.75 4.18 4.48 1nwbA10 ILE 98 HB -0.18 0.09 0.13 -0.04 1.89 1.88 1nwbA10 ILE 98 HG12 0.06 0.08 0.02 -0.04 1.49 1.60 1nwbA10 ILE 98 HG13 0.04 0.03 -0.04 -0.04 1.21 1.20 1nwbA10 ILE 98 HG23 0.06 0.05 -0.03 -0.04 0.93 0.97 1nwbA10 ILE 98 HD13 -0.36 0.02 -0.08 -0.04 0.88 0.42 1nwbA10 ARG 99 H 0.02 0.23 0.15 -0.55 8.46 8.31 1nwbA10 ARG 99 HA 0.01 0.22 1.05 -0.75 4.34 4.86 1nwbA10 ARG 99 HB2 0.01 0.08 -0.03 -0.04 1.90 1.91 1nwbA10 ARG 99 HB3 0.00 -0.02 -0.11 -0.04 1.80 1.63 1nwbA10 ARG 99 HG2 -0.00 -0.05 -0.04 -0.04 1.67 1.54 1nwbA10 ARG 99 HG3 0.01 -0.04 0.18 -0.04 1.67 1.78 1nwbA10 ARG 99 HD2 0.00 -0.00 -0.10 -0.04 3.22 3.08 1nwbA10 ARG 99 HD3 0.01 0.08 -0.23 -0.04 3.22 3.03 1nwbA10 ASN 100 H 0.03 0.18 0.15 -0.55 8.53 8.34 1nwbA10 ASN 100 HA 0.05 0.24 0.87 -0.75 4.76 5.17 1nwbA10 ASN 100 HB2 0.06 0.09 0.05 -0.04 2.88 3.04 1nwbA10 ASN 100 HB3 0.06 0.01 0.04 -0.04 2.79 2.86 1nwbA10 ASN 100 HD21 0.05 0.02 0.07 -0.04 7.03 7.13 1nwbA10 ASN 100 HD22 0.04 0.00 0.06 -0.04 7.74 7.80 1nwbA10 PRO 101 HA 0.02 0.13 0.33 -0.51 4.44 4.41 1nwbA10 PRO 101 HB2 0.02 0.02 0.08 -0.04 2.28 2.36 1nwbA10 PRO 101 HB3 0.01 0.01 0.04 -0.04 2.02 2.05 1nwbA10 PRO 101 HG2 0.03 0.06 0.10 -0.04 2.03 2.18 1nwbA10 PRO 101 HG3 0.03 0.05 0.09 -0.04 2.03 2.15 1nwbA10 PRO 101 HD2 0.05 0.13 0.20 -0.04 3.68 4.03 1nwbA10 PRO 101 HD3 0.04 0.18 0.30 -0.04 3.65 4.14