============================================================================= 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 -7.089 8.239 5.976 -99.200 -91.000 PHE 10 1.000 -2.109 5.818 -1.734 -99.200 -91.000 PHE 46 1.000 16.312 8.874 -2.613 -99.200 -91.000 TYR 48 0.840 5.256 10.171 -0.899 -99.200 -91.000 PHE 52 1.000 7.580 -6.953 5.007 -99.200 -91.000 HIS 61 0.900 -6.647 5.085 2.246 -99.200 -91.000 PHE 63 1.000 -9.976 2.210 0.064 -99.200 -91.000 TYR 65 0.840 -5.343 -1.207 -1.472 -99.200 -91.000 PHE 75 1.000 2.759 14.327 10.969 -99.200 -91.000 TYR 79 0.840 4.678 16.017 1.525 -99.200 -91.000 TYR 87 0.840 6.645 -0.020 -5.062 -99.200 -91.000 PHE 91 1.000 18.913 -6.459 -12.914 -99.200 -91.000 PHE 96 1.000 11.319 3.818 -3.442 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nwbA11 MET 1 H -0.01 0.00 -0.06 -0.55 8.47 7.86 1nwbA11 MET 1 HA -0.00 -0.09 0.18 -0.75 4.52 3.85 1nwbA11 MET 1 HB2 -0.00 -0.01 0.06 -0.04 2.15 2.16 1nwbA11 MET 1 HB3 -0.00 0.02 0.11 -0.04 2.03 2.12 1nwbA11 MET 1 HG2 -0.00 -0.01 0.00 -0.04 2.63 2.58 1nwbA11 MET 1 HG3 -0.00 -0.01 0.03 -0.04 2.56 2.53 1nwbA11 MET 1 HE3 -0.00 -0.00 0.00 -0.04 2.10 2.06 1nwbA11 GLN 2 H -0.00 0.06 0.08 -0.55 8.47 8.06 1nwbA11 GLN 2 HA -0.00 0.00 0.38 -0.75 4.36 3.98 1nwbA11 GLN 2 HB2 -0.00 -0.05 -0.34 -0.04 2.15 1.71 1nwbA11 GLN 2 HB3 0.00 0.12 0.39 -0.04 2.02 2.49 1nwbA11 GLN 2 HG2 0.00 0.01 0.03 -0.04 2.40 2.40 1nwbA11 GLN 2 HG3 0.00 -0.01 0.02 -0.04 2.39 2.36 1nwbA11 GLN 2 HE21 0.00 0.01 -0.01 -0.04 6.97 6.93 1nwbA11 GLN 2 HE22 -0.00 -0.01 -0.00 -0.04 7.69 7.64 1nwbA11 GLU 3 H -0.00 0.15 0.14 -0.55 8.60 8.34 1nwbA11 GLU 3 HA 0.00 0.25 0.81 -0.75 4.29 4.60 1nwbA11 GLU 3 HB2 -0.01 -0.10 -0.12 -0.04 2.09 1.82 1nwbA11 GLU 3 HB3 -0.00 0.01 -0.13 -0.04 1.99 1.82 1nwbA11 GLU 3 HG2 0.00 0.32 -0.25 -0.04 2.34 2.37 1nwbA11 GLU 3 HG3 0.00 -0.02 -0.20 -0.04 2.34 2.08 1nwbA11 GLN 4 H 0.01 0.22 0.06 -0.55 8.47 8.22 1nwbA11 GLN 4 HA -0.00 0.17 0.99 -0.75 4.36 4.76 1nwbA11 GLN 4 HB2 0.02 -0.02 0.09 -0.04 2.15 2.19 1nwbA11 GLN 4 HB3 0.03 0.04 -0.07 -0.04 2.02 1.99 1nwbA11 GLN 4 HG2 0.02 0.16 0.03 -0.04 2.40 2.57 1nwbA11 GLN 4 HG3 0.01 0.01 0.04 -0.04 2.39 2.41 1nwbA11 GLN 4 HE21 0.01 0.03 -0.05 -0.04 6.97 6.92 1nwbA11 GLN 4 HE22 0.01 0.01 -0.15 -0.04 7.69 7.52 1nwbA11 ALA 5 H -0.03 0.18 0.07 -0.55 8.40 8.07 1nwbA11 ALA 5 HA -0.06 -0.00 0.36 -0.75 4.34 3.88 1nwbA11 ALA 5 HB3 -0.13 0.02 0.12 -0.04 1.41 1.38 1nwbA11 GLN 6 H -0.03 0.15 0.17 -0.55 8.47 8.21 1nwbA11 GLN 6 HA 0.16 0.18 0.79 -0.75 4.36 4.73 1nwbA11 GLN 6 HB2 0.29 0.10 0.32 -0.04 2.15 2.81 1nwbA11 GLN 6 HB3 0.15 0.01 -0.04 -0.04 2.02 2.09 1nwbA11 GLN 6 HG2 0.10 -0.04 0.06 -0.04 2.40 2.49 1nwbA11 GLN 6 HG3 0.14 0.01 0.17 -0.04 2.39 2.67 1nwbA11 GLN 6 HE21 0.09 -0.06 0.05 -0.04 6.97 7.01 1nwbA11 GLN 6 HE22 0.05 -0.08 0.05 -0.04 7.69 7.67 1nwbA11 GLN 7 H -0.49 0.16 -0.25 -0.55 8.47 7.35 1nwbA11 GLN 7 HA 0.04 0.25 1.00 -0.75 4.36 4.89 1nwbA11 GLN 7 HB2 -0.01 0.05 0.01 -0.04 2.15 2.16 1nwbA11 GLN 7 HB3 0.01 0.01 -0.05 -0.04 2.02 1.94 1nwbA11 GLN 7 HG2 -0.28 -0.05 0.13 -0.04 2.40 2.16 1nwbA11 GLN 7 HG3 -0.16 0.03 0.04 -0.04 2.39 2.25 1nwbA11 GLN 7 HE21 -0.11 0.01 0.01 -0.04 6.97 6.84 1nwbA11 GLN 7 HE22 -0.06 0.01 -0.01 -0.04 7.69 7.59 1nwbA11 PHE 8 H -0.73 0.23 0.03 -0.55 8.34 7.32 1nwbA11 PHE 8 HA -0.33 0.21 0.91 -0.75 4.62 4.65 1nwbA11 PHE 8 HB2 -1.24 0.02 -0.11 -0.04 3.15 1.78 1nwbA11 PHE 8 HB3 -0.35 0.03 0.01 -0.04 3.06 2.72 1nwbA11 PHE 8 HD2 -0.27 0.03 -0.17 -0.04 7.28 6.83 1nwbA11 PHE 8 HE2 -0.03 0.05 -0.28 -0.04 7.38 7.08 1nwbA11 PHE 8 HZ -0.04 0.09 -0.22 -0.04 7.32 7.11 1nwbA11 ILE 9 H -0.06 0.15 0.13 -0.55 8.25 7.91 1nwbA11 ILE 9 HA -0.07 0.12 0.68 -0.75 4.18 4.16 1nwbA11 ILE 9 HB 0.02 -0.04 0.18 -0.04 1.89 2.01 1nwbA11 ILE 9 HG12 -0.07 -0.05 -0.01 -0.04 1.49 1.32 1nwbA11 ILE 9 HG13 -0.02 0.03 0.01 -0.04 1.21 1.20 1nwbA11 ILE 9 HG23 0.03 0.00 -0.03 -0.04 0.93 0.89 1nwbA11 ILE 9 HD13 -0.02 0.02 -0.07 -0.04 0.88 0.76 1nwbA11 PHE 10 H 0.13 0.25 0.11 -0.55 8.34 8.28 1nwbA11 PHE 10 HA 0.07 0.19 0.66 -0.75 4.62 4.78 1nwbA11 PHE 10 HB2 0.26 -0.01 -0.44 -0.04 3.15 2.92 1nwbA11 PHE 10 HB3 0.19 -0.00 0.03 -0.04 3.06 3.24 1nwbA11 PHE 10 HD2 0.09 0.09 -0.02 -0.04 7.28 7.40 1nwbA11 PHE 10 HE2 -0.01 -0.01 -0.11 -0.04 7.38 7.21 1nwbA11 PHE 10 HZ 0.00 -0.05 -0.11 -0.04 7.32 7.13 1nwbA11 LYS 11 H -0.18 0.41 0.06 -0.55 8.42 8.16 1nwbA11 LYS 11 HA 0.02 0.16 0.97 -0.75 4.32 4.72 1nwbA11 LYS 11 HB2 -0.04 0.07 0.07 -0.04 1.87 1.92 1nwbA11 LYS 11 HB3 -0.01 -0.01 -0.03 -0.04 1.79 1.71 1nwbA11 LYS 11 HG2 0.03 -0.11 -0.25 -0.04 1.46 1.10 1nwbA11 LYS 11 HG3 0.02 0.03 -0.05 -0.04 1.46 1.42 1nwbA11 LYS 11 HD2 0.05 -0.01 -0.02 -0.04 1.69 1.67 1nwbA11 LYS 11 HD3 0.08 0.06 0.03 -0.04 1.68 1.82 1nwbA11 LYS 11 HE2 0.14 0.04 -0.05 -0.04 2.99 3.08 1nwbA11 LYS 11 HE3 0.07 -0.02 -0.06 -0.04 2.99 2.93 1nwbA11 VAL 12 H 0.06 0.26 0.17 -0.55 8.24 8.18 1nwbA11 VAL 12 HA -0.13 0.12 1.05 -0.75 4.13 4.42 1nwbA11 VAL 12 HB -0.02 0.02 -0.07 -0.04 2.12 2.01 1nwbA11 VAL 12 HG13 0.11 0.02 -0.03 -0.04 0.97 1.02 1nwbA11 VAL 12 HG23 0.01 -0.02 0.09 -0.04 0.95 0.98 1nwbA11 THR 13 H 0.01 0.28 0.18 -0.55 8.28 8.21 1nwbA11 THR 13 HA 0.03 0.15 0.41 -0.75 4.39 4.22 1nwbA11 THR 13 HB 0.03 -0.07 0.21 -0.04 4.32 4.46 1nwbA11 THR 13 HG23 0.02 0.03 0.02 -0.04 1.22 1.25 1nwbA11 ASP 14 H 0.03 0.19 0.22 -0.55 8.40 8.30 1nwbA11 ASP 14 HA 0.04 0.19 0.55 -0.75 4.63 4.66 1nwbA11 ASP 14 HB2 0.03 -0.00 0.19 -0.04 2.71 2.88 1nwbA11 ASP 14 HB3 0.03 0.05 -0.03 -0.04 2.70 2.70 1nwbA11 LYS 15 H 0.04 0.05 -0.04 -0.55 8.42 7.92 1nwbA11 LYS 15 HA 0.03 0.13 0.43 -0.75 4.32 4.15 1nwbA11 LYS 15 HB2 0.05 -0.07 0.14 -0.04 1.87 1.95 1nwbA11 LYS 15 HB3 0.08 0.32 0.04 -0.04 1.79 2.19 1nwbA11 LYS 15 HG2 0.05 -0.00 0.03 -0.04 1.46 1.50 1nwbA11 LYS 15 HG3 0.04 -0.01 0.04 -0.04 1.46 1.49 1nwbA11 LYS 15 HD2 0.04 0.02 0.05 -0.04 1.69 1.77 1nwbA11 LYS 15 HD3 0.05 -0.14 0.10 -0.04 1.68 1.65 1nwbA11 LYS 15 HE2 0.03 -0.01 0.03 -0.04 2.99 3.00 1nwbA11 LYS 15 HE3 0.02 0.01 0.04 -0.04 2.99 3.02 1nwbA11 ALA 16 H 0.06 0.02 -0.29 -0.55 8.40 7.65 1nwbA11 ALA 16 HA -0.01 0.10 0.36 -0.75 4.34 4.04 1nwbA11 ALA 16 HB3 0.08 0.01 0.08 -0.04 1.41 1.54 1nwbA11 VAL 17 H 0.00 0.38 -0.22 -0.55 8.24 7.86 1nwbA11 VAL 17 HA -0.11 0.06 0.32 -0.75 4.13 3.65 1nwbA11 VAL 17 HB 0.04 0.04 0.19 -0.04 2.12 2.35 1nwbA11 VAL 17 HG13 0.03 -0.02 -0.09 -0.04 0.97 0.86 1nwbA11 VAL 17 HG23 0.07 0.03 0.01 -0.04 0.95 1.02 1nwbA11 GLU 18 H -0.01 0.64 -0.20 -0.55 8.60 8.48 1nwbA11 GLU 18 HA -0.02 0.05 0.42 -0.75 4.29 3.99 1nwbA11 GLU 18 HB2 0.01 0.08 0.19 -0.04 2.09 2.32 1nwbA11 GLU 18 HB3 0.00 -0.04 -0.02 -0.04 1.99 1.89 1nwbA11 GLU 18 HG2 0.00 -0.01 0.05 -0.04 2.34 2.34 1nwbA11 GLU 18 HG3 0.01 -0.00 0.08 -0.04 2.34 2.38 1nwbA11 GLU 19 H -0.05 0.57 -0.29 -0.55 8.60 8.28 1nwbA11 GLU 19 HA -0.03 -0.02 0.33 -0.75 4.29 3.81 1nwbA11 GLU 19 HB2 -0.01 -0.02 -0.00 -0.04 2.09 2.01 1nwbA11 GLU 19 HB3 -0.27 0.16 0.16 -0.04 1.99 2.00 1nwbA11 GLU 19 HG2 -0.78 -0.05 -0.10 -0.04 2.34 1.37 1nwbA11 GLU 19 HG3 -0.32 -0.01 -0.33 -0.04 2.34 1.63 1nwbA11 ILE 20 H -0.12 0.45 -0.55 -0.55 8.25 7.48 1nwbA11 ILE 20 HA -0.08 0.01 0.45 -0.75 4.18 3.79 1nwbA11 ILE 20 HB -0.09 0.19 0.11 -0.04 1.89 2.05 1nwbA11 ILE 20 HG12 -0.15 0.15 0.16 -0.04 1.49 1.60 1nwbA11 ILE 20 HG13 -0.17 -0.07 -0.03 -0.04 1.21 0.90 1nwbA11 ILE 20 HG23 -0.06 -0.02 -0.00 -0.04 0.93 0.81 1nwbA11 ILE 20 HD13 -0.24 -0.05 -0.12 -0.04 0.88 0.43 1nwbA11 LYS 21 H -0.05 0.43 -0.12 -0.55 8.42 8.13 1nwbA11 LYS 21 HA -0.04 0.06 0.57 -0.75 4.32 4.16 1nwbA11 LYS 21 HB2 -0.02 0.12 0.17 -0.04 1.87 2.10 1nwbA11 LYS 21 HB3 -0.02 -0.04 0.10 -0.04 1.79 1.79 1nwbA11 LYS 21 HG2 -0.02 0.05 0.02 -0.04 1.46 1.47 1nwbA11 LYS 21 HG3 -0.03 -0.04 -0.00 -0.04 1.46 1.34 1nwbA11 LYS 21 HD2 -0.01 0.03 -0.11 -0.04 1.69 1.55 1nwbA11 LYS 21 HD3 -0.01 -0.05 0.06 -0.04 1.68 1.64 1nwbA11 LYS 21 HE2 -0.00 0.10 0.01 -0.04 2.99 3.05 1nwbA11 LYS 21 HE3 0.01 -0.02 0.01 -0.04 2.99 2.95 1nwbA11 LYS 22 H -0.03 0.38 -0.29 -0.55 8.42 7.92 1nwbA11 LYS 22 HA -0.02 0.04 0.43 -0.75 4.32 4.02 1nwbA11 LYS 22 HB2 -0.01 0.01 0.13 -0.04 1.87 1.96 1nwbA11 LYS 22 HB3 0.00 0.07 -0.02 -0.04 1.79 1.80 1nwbA11 LYS 22 HG2 -0.00 -0.00 0.05 -0.04 1.46 1.46 1nwbA11 LYS 22 HG3 -0.00 -0.03 -0.04 -0.04 1.46 1.35 1nwbA11 LYS 22 HD2 0.01 -0.05 -0.06 -0.04 1.69 1.55 1nwbA11 LYS 22 HD3 0.02 0.02 -0.06 -0.04 1.68 1.62 1nwbA11 LYS 22 HE2 0.00 0.06 -0.02 -0.04 2.99 2.99 1nwbA11 LYS 22 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.92 1nwbA11 VAL 23 H -0.03 0.28 -0.37 -0.55 8.24 7.57 1nwbA11 VAL 23 HA 0.00 0.15 0.68 -0.75 4.13 4.21 1nwbA11 VAL 23 HB 0.03 0.08 0.15 -0.04 2.12 2.34 1nwbA11 VAL 23 HG13 0.15 -0.02 -0.07 -0.04 0.97 0.98 1nwbA11 VAL 23 HG23 0.08 0.02 0.00 -0.04 0.95 1.02 1nwbA11 ALA 24 H -0.06 0.40 -0.04 -0.55 8.40 8.15 1nwbA11 ALA 24 HA -0.18 0.07 0.56 -0.75 4.34 4.03 1nwbA11 ALA 24 HB3 -0.07 0.09 0.16 -0.04 1.41 1.54 1nwbA11 GLN 25 H -0.05 0.97 0.04 -0.55 8.47 8.88 1nwbA11 GLN 25 HA -0.04 -0.00 0.39 -0.75 4.36 3.95 1nwbA11 GLN 25 HB2 -0.02 -0.08 0.10 -0.04 2.15 2.10 1nwbA11 GLN 25 HB3 -0.03 0.09 0.16 -0.04 2.02 2.21 1nwbA11 GLN 25 HG2 -0.03 0.02 0.14 -0.04 2.40 2.50 1nwbA11 GLN 25 HG3 -0.03 0.02 -0.27 -0.04 2.39 2.07 1nwbA11 GLN 25 HE21 -0.01 0.20 0.08 -0.04 6.97 7.19 1nwbA11 GLN 25 HE22 -0.01 -0.09 0.00 -0.04 7.69 7.56 1nwbA11 GLU 26 H -0.06 0.18 -0.95 -0.55 8.60 7.22 1nwbA11 GLU 26 HA -0.03 0.12 0.67 -0.75 4.29 4.29 1nwbA11 GLU 26 HB2 -0.03 0.13 0.08 -0.04 2.09 2.23 1nwbA11 GLU 26 HB3 -0.03 -0.00 0.05 -0.04 1.99 1.96 1nwbA11 GLU 26 HG2 -0.02 -0.01 0.03 -0.04 2.34 2.30 1nwbA11 GLU 26 HG3 -0.01 0.01 0.04 -0.04 2.34 2.34 1nwbA11 ASN 27 H -0.10 0.65 -0.29 -0.55 8.53 8.25 1nwbA11 ASN 27 HA -0.09 0.19 0.94 -0.75 4.76 5.04 1nwbA11 ASN 27 HB2 -0.26 -0.02 0.17 -0.04 2.88 2.73 1nwbA11 ASN 27 HB3 -0.22 -0.07 0.12 -0.04 2.79 2.59 1nwbA11 ASN 27 HD21 -0.33 0.51 0.09 -0.04 7.03 7.26 1nwbA11 ASN 27 HD22 -0.28 -0.10 -0.04 -0.04 7.74 7.28 1nwbA11 ASN 28 H -0.07 0.16 -0.11 -0.55 8.53 7.98 1nwbA11 ASN 28 HA -0.04 0.02 0.27 -0.75 4.76 4.25 1nwbA11 ASN 28 HB2 -0.04 -0.01 -0.23 -0.04 2.88 2.55 1nwbA11 ASN 28 HB3 -0.04 0.11 0.15 -0.04 2.79 2.96 1nwbA11 ASN 28 HD21 -0.02 0.01 0.05 -0.04 7.03 7.03 1nwbA11 ASN 28 HD22 -0.02 -0.04 0.03 -0.04 7.74 7.66 1nwbA11 ILE 29 H -0.09 0.33 -0.22 -0.55 8.25 7.73 1nwbA11 ILE 29 HA -0.05 0.17 0.82 -0.75 4.18 4.36 1nwbA11 ILE 29 HB -0.13 -0.05 0.06 -0.04 1.89 1.72 1nwbA11 ILE 29 HG12 -0.09 0.03 -0.08 -0.04 1.49 1.31 1nwbA11 ILE 29 HG13 -0.14 0.20 -0.27 -0.04 1.21 0.96 1nwbA11 ILE 29 HG23 -0.06 -0.01 -0.28 -0.04 0.93 0.54 1nwbA11 ILE 29 HD13 -0.24 -0.01 -0.03 -0.04 0.88 0.56 1nwbA11 GLU 30 H -0.03 0.20 0.11 -0.55 8.60 8.34 1nwbA11 GLU 30 HA -0.02 0.20 0.78 -0.75 4.29 4.50 1nwbA11 GLU 30 HB2 -0.02 0.01 0.07 -0.04 2.09 2.11 1nwbA11 GLU 30 HB3 -0.01 0.01 0.09 -0.04 1.99 2.03 1nwbA11 GLU 30 HG2 -0.01 0.01 0.10 -0.04 2.34 2.39 1nwbA11 GLU 30 HG3 -0.02 0.02 -0.04 -0.04 2.34 2.26 1nwbA11 ASN 31 H -0.03 -0.02 -0.39 -0.55 8.53 7.54 1nwbA11 ASN 31 HA -0.00 0.30 0.65 -0.75 4.76 4.96 1nwbA11 ASN 31 HB2 0.01 -0.03 0.07 -0.04 2.88 2.89 1nwbA11 ASN 31 HB3 0.00 0.09 -0.05 -0.04 2.79 2.79 1nwbA11 ASN 31 HD21 0.00 -0.00 0.05 -0.04 7.03 7.05 1nwbA11 ASN 31 HD22 -0.00 0.02 0.00 -0.04 7.74 7.72 1nwbA11 PRO 32 HA -0.01 0.08 0.54 -0.51 4.44 4.54 1nwbA11 PRO 32 HB2 -0.02 -0.01 0.01 -0.04 2.28 2.21 1nwbA11 PRO 32 HB3 -0.07 0.03 0.05 -0.04 2.02 2.00 1nwbA11 PRO 32 HG2 -0.04 -0.03 -0.00 -0.04 2.03 1.91 1nwbA11 PRO 32 HG3 -0.05 0.09 -0.03 -0.04 2.03 2.01 1nwbA11 PRO 32 HD2 -0.01 0.15 0.09 -0.04 3.68 3.87 1nwbA11 PRO 32 HD3 -0.03 0.15 -0.31 -0.04 3.65 3.42 1nwbA11 ILE 33 H 0.05 0.25 0.17 -0.55 8.25 8.16 1nwbA11 ILE 33 HA 0.01 0.39 0.82 -0.75 4.18 4.64 1nwbA11 ILE 33 HB 0.04 0.04 0.07 -0.04 1.89 2.00 1nwbA11 ILE 33 HG12 0.03 -0.03 -0.22 -0.04 1.49 1.24 1nwbA11 ILE 33 HG13 0.03 0.15 -0.29 -0.04 1.21 1.05 1nwbA11 ILE 33 HG23 0.02 0.00 -0.31 -0.04 0.93 0.60 1nwbA11 ILE 33 HD13 0.03 -0.01 -0.16 -0.04 0.88 0.70 1nwbA11 LEU 34 H -0.04 0.57 0.25 -0.55 8.37 8.60 1nwbA11 LEU 34 HA 0.02 0.18 0.58 -0.75 4.35 4.38 1nwbA11 LEU 34 HB2 -0.08 0.05 0.10 -0.04 1.64 1.67 1nwbA11 LEU 34 HB3 -0.03 -0.05 -0.05 -0.04 1.64 1.46 1nwbA11 LEU 34 HG -0.06 0.03 -0.06 -0.04 1.64 1.52 1nwbA11 LEU 34 HD13 0.05 -0.05 -0.13 -0.04 0.93 0.76 1nwbA11 LEU 34 HD23 0.06 0.08 -0.47 -0.04 0.89 0.52 1nwbA11 ARG 35 H -0.03 0.53 0.26 -0.55 8.46 8.67 1nwbA11 ARG 35 HA -0.07 0.28 1.06 -0.75 4.34 4.86 1nwbA11 ARG 35 HB2 -0.06 -0.10 -0.07 -0.04 1.90 1.63 1nwbA11 ARG 35 HB3 -0.04 -0.00 -0.09 -0.04 1.80 1.63 1nwbA11 ARG 35 HG2 -0.05 0.07 0.10 -0.04 1.67 1.75 1nwbA11 ARG 35 HG3 -0.05 -0.02 -0.31 -0.04 1.67 1.26 1nwbA11 ARG 35 HD2 -0.03 -0.05 -0.04 -0.04 3.22 3.06 1nwbA11 ARG 35 HD3 -0.06 0.10 -0.07 -0.04 3.22 3.15 1nwbA11 ILE 36 H -0.13 0.36 0.36 -0.55 8.25 8.29 1nwbA11 ILE 36 HA -0.02 0.28 0.73 -0.75 4.18 4.42 1nwbA11 ILE 36 HB -0.25 -0.07 0.23 -0.04 1.89 1.76 1nwbA11 ILE 36 HG12 -0.03 0.04 -0.12 -0.04 1.49 1.34 1nwbA11 ILE 36 HG13 0.03 -0.02 -0.09 -0.04 1.21 1.10 1nwbA11 ILE 36 HG23 -0.23 -0.02 -0.18 -0.04 0.93 0.45 1nwbA11 ILE 36 HD13 0.14 -0.00 -0.18 -0.04 0.88 0.81 1nwbA11 ARG 37 H 0.03 0.40 0.19 -0.55 8.46 8.53 1nwbA11 ARG 37 HA 0.01 0.03 0.74 -0.75 4.34 4.37 1nwbA11 ARG 37 HB2 -0.02 0.03 -0.31 -0.04 1.90 1.56 1nwbA11 ARG 37 HB3 -0.02 0.05 -0.11 -0.04 1.80 1.68 1nwbA11 ARG 37 HG2 0.01 -0.15 0.10 -0.04 1.67 1.58 1nwbA11 ARG 37 HG3 -0.01 -0.02 -0.03 -0.04 1.67 1.56 1nwbA11 ARG 37 HD2 -0.03 -0.02 -0.13 -0.04 3.22 3.00 1nwbA11 ARG 37 HD3 -0.02 0.01 -0.46 -0.04 3.22 2.71 1nwbA11 VAL 38 H 0.08 0.11 0.07 -0.55 8.24 7.96 1nwbA11 VAL 38 HA 0.15 0.08 0.58 -0.75 4.13 4.19 1nwbA11 VAL 38 HB 0.06 -0.01 0.12 -0.04 2.12 2.26 1nwbA11 VAL 38 HG13 -0.12 0.03 -0.08 -0.04 0.97 0.76 1nwbA11 VAL 38 HG23 0.23 -0.01 -0.09 -0.04 0.95 1.05 1nwbA11 VAL 39 H -0.11 0.25 0.01 -0.55 8.24 7.84 1nwbA11 VAL 39 HA -0.07 0.22 0.82 -0.75 4.13 4.34 1nwbA11 VAL 39 HB -0.07 0.01 -0.19 -0.04 2.12 1.82 1nwbA11 VAL 39 HG13 -0.14 -0.01 0.18 -0.04 0.97 0.96 1nwbA11 VAL 39 HG23 -0.06 -0.00 -0.08 -0.04 0.95 0.77 1nwbA11 PRO 40 HA -0.06 0.33 0.59 -0.51 4.44 4.79 1nwbA11 PRO 40 HB2 -0.10 -0.02 0.16 -0.04 2.28 2.28 1nwbA11 PRO 40 HB3 -0.08 0.13 0.12 -0.04 2.02 2.15 1nwbA11 PRO 40 HG2 -0.08 0.00 0.04 -0.04 2.03 1.95 1nwbA11 PRO 40 HG3 -0.06 0.02 -0.00 -0.04 2.03 1.95 1nwbA11 PRO 40 HD2 -0.09 0.11 0.01 -0.04 3.68 3.67 1nwbA11 PRO 40 HD3 -0.07 0.09 -0.43 -0.04 3.65 3.19 1nwbA11 GLY 41 H -0.56 0.44 0.19 -0.55 8.43 7.96 1nwbA11 GLY 41 HA2 -0.75 0.03 0.24 -0.51 4.01 3.02 1nwbA11 GLY 41 HA3 -3.40 -0.03 0.27 -0.51 4.01 0.34 1nwbA11 GLY 42 H -0.38 0.14 -0.76 -0.55 8.43 6.88 1nwbA11 GLY 42 HA2 -0.15 0.18 0.30 -0.51 4.01 3.83 1nwbA11 GLY 42 HA3 -0.13 -0.01 0.44 -0.51 4.01 3.80 1nwbA11 CYS 43 H -0.01 0.21 0.13 -0.55 8.50 8.28 1nwbA11 CYS 43 HA 0.00 0.17 0.46 -0.75 4.58 4.47 1nwbA11 CYS 43 HB2 0.01 0.05 0.10 -0.04 2.97 3.09 1nwbA11 CYS 43 HB3 -0.00 0.03 0.11 -0.04 2.97 3.07 1nwbA11 SER 44 H 0.10 0.00 -0.48 -0.55 8.46 7.53 1nwbA11 SER 44 HA 0.07 0.11 0.32 -0.75 4.49 4.23 1nwbA11 SER 44 HB2 0.40 -0.04 -0.09 -0.04 3.95 4.18 1nwbA11 SER 44 HB3 0.16 -0.01 -0.02 -0.04 3.93 4.01 1nwbA11 GLY 45 H 0.11 0.30 -0.82 -0.55 8.43 7.48 1nwbA11 GLY 45 HA2 0.03 0.05 0.30 -0.51 4.01 3.88 1nwbA11 GLY 45 HA3 0.04 0.13 0.70 -0.51 4.01 4.37 1nwbA11 PHE 46 H 0.10 0.21 -0.31 -0.55 8.34 7.78 1nwbA11 PHE 46 HA 0.03 -0.05 0.39 -0.75 4.62 4.24 1nwbA11 PHE 46 HB2 -0.06 0.05 -0.33 -0.04 3.15 2.76 1nwbA11 PHE 46 HB3 -0.06 0.42 0.25 -0.04 3.06 3.62 1nwbA11 PHE 46 HD2 0.02 0.04 -0.10 -0.04 7.28 7.20 1nwbA11 PHE 46 HE2 0.04 0.02 -0.04 -0.04 7.38 7.35 1nwbA11 PHE 46 HZ 0.02 0.04 -0.02 -0.04 7.32 7.32 1nwbA11 GLN 47 H 0.10 0.07 0.10 -0.55 8.47 8.19 1nwbA11 GLN 47 HA -0.33 0.21 0.63 -0.75 4.36 4.11 1nwbA11 GLN 47 HB2 0.24 0.15 -0.20 -0.04 2.15 2.30 1nwbA11 GLN 47 HB3 0.02 -0.11 0.02 -0.04 2.02 1.92 1nwbA11 GLN 47 HG2 -0.03 -0.09 -0.04 -0.04 2.40 2.19 1nwbA11 GLN 47 HG3 0.00 0.04 0.13 -0.04 2.39 2.52 1nwbA11 GLN 47 HE21 -0.02 -0.02 0.11 -0.04 6.97 7.00 1nwbA11 GLN 47 HE22 0.00 0.27 0.17 -0.04 7.69 8.08 1nwbA11 TYR 48 H -0.16 0.08 0.02 -0.55 8.29 7.68 1nwbA11 TYR 48 HA -0.17 0.18 0.68 -0.75 4.56 4.49 1nwbA11 TYR 48 HB2 0.03 -0.06 0.07 -0.04 3.06 3.06 1nwbA11 TYR 48 HB3 -0.04 -0.01 -0.00 -0.04 2.98 2.88 1nwbA11 TYR 48 HD2 -0.02 -0.02 -0.24 -0.04 7.15 6.83 1nwbA11 TYR 48 HE2 -0.14 0.01 -0.09 -0.04 6.85 6.58 1nwbA11 ALA 49 H -0.37 0.20 0.27 -0.55 8.40 7.96 1nwbA11 ALA 49 HA -0.66 0.02 0.62 -0.75 4.34 3.56 1nwbA11 ALA 49 HB3 -0.82 0.03 0.13 -0.04 1.41 0.71 1nwbA11 MET 50 H 0.31 0.09 0.17 -0.55 8.47 8.49 1nwbA11 MET 50 HA 0.07 0.26 0.74 -0.75 4.52 4.84 1nwbA11 MET 50 HB2 0.29 -0.02 0.06 -0.04 2.15 2.43 1nwbA11 MET 50 HB3 0.03 0.03 -0.08 -0.04 2.03 1.97 1nwbA11 MET 50 HG2 -0.13 0.01 -0.08 -0.04 2.63 2.39 1nwbA11 MET 50 HG3 0.01 -0.03 -0.05 -0.04 2.56 2.45 1nwbA11 MET 50 HE3 -0.20 -0.01 -0.11 -0.04 2.10 1.74 1nwbA11 GLY 51 H -0.01 0.07 0.07 -0.55 8.43 8.01 1nwbA11 GLY 51 HA2 -0.16 0.03 0.43 -0.51 4.01 3.81 1nwbA11 GLY 51 HA3 -0.15 0.12 0.36 -0.51 4.01 3.82 1nwbA11 PHE 52 H -0.21 0.14 0.10 -0.55 8.34 7.82 1nwbA11 PHE 52 HA -0.03 0.19 0.45 -0.75 4.62 4.47 1nwbA11 PHE 52 HB2 -0.02 0.08 -0.00 -0.04 3.15 3.16 1nwbA11 PHE 52 HB3 -0.03 -0.06 0.00 -0.04 3.06 2.94 1nwbA11 PHE 52 HD2 -0.01 0.03 -0.09 -0.04 7.28 7.17 1nwbA11 PHE 52 HE2 0.00 0.01 -0.01 -0.04 7.38 7.34 1nwbA11 PHE 52 HZ 0.00 0.01 0.00 -0.04 7.32 7.30 1nwbA11 ASP 53 H 0.08 0.70 0.41 -0.55 8.40 9.03 1nwbA11 ASP 53 HA -0.00 0.15 0.70 -0.75 4.63 4.72 1nwbA11 ASP 53 HB2 0.01 0.04 0.13 -0.04 2.71 2.85 1nwbA11 ASP 53 HB3 0.03 0.02 0.07 -0.04 2.70 2.77 1nwbA11 ASP 54 H 0.04 0.11 0.18 -0.55 8.40 8.18 1nwbA11 ASP 54 HA 0.08 0.23 0.81 -0.75 4.63 4.99 1nwbA11 ASP 54 HB2 0.03 -0.03 0.08 -0.04 2.71 2.75 1nwbA11 ASP 54 HB3 0.04 0.01 0.09 -0.04 2.70 2.79 1nwbA11 THR 55 H 0.03 0.13 0.05 -0.55 8.28 7.94 1nwbA11 THR 55 HA 0.03 0.12 0.41 -0.75 4.39 4.19 1nwbA11 THR 55 HB 0.02 -0.08 -0.19 -0.04 4.32 4.02 1nwbA11 THR 55 HG23 0.02 0.06 0.03 -0.04 1.22 1.28 1nwbA11 VAL 56 H 0.02 0.17 0.11 -0.55 8.24 7.99 1nwbA11 VAL 56 HA 0.02 0.12 0.73 -0.75 4.13 4.24 1nwbA11 VAL 56 HB 0.03 -0.00 0.08 -0.04 2.12 2.19 1nwbA11 VAL 56 HG13 0.04 -0.04 -0.08 -0.04 0.97 0.85 1nwbA11 VAL 56 HG23 0.04 0.01 -0.10 -0.04 0.95 0.85 1nwbA11 GLU 57 H 0.01 0.05 0.09 -0.55 8.60 8.21 1nwbA11 GLU 57 HA 0.01 0.22 0.57 -0.75 4.29 4.35 1nwbA11 GLU 57 HB2 0.00 -0.10 -0.15 -0.04 2.09 1.80 1nwbA11 GLU 57 HB3 0.01 0.03 0.05 -0.04 1.99 2.03 1nwbA11 GLU 57 HG2 0.00 0.09 -0.10 -0.04 2.34 2.29 1nwbA11 GLU 57 HG3 -0.01 -0.03 0.00 -0.04 2.34 2.26 1nwbA11 GLU 58 H 0.02 0.18 0.07 -0.55 8.60 8.31 1nwbA11 GLU 58 HA 0.03 0.20 0.58 -0.75 4.29 4.35 1nwbA11 GLU 58 HB2 0.02 -0.01 0.11 -0.04 2.09 2.17 1nwbA11 GLU 58 HB3 0.02 0.02 0.13 -0.04 1.99 2.11 1nwbA11 GLU 58 HG2 0.01 0.00 0.06 -0.04 2.34 2.37 1nwbA11 GLU 58 HG3 0.02 0.02 0.10 -0.04 2.34 2.44 1nwbA11 GLY 59 H 0.03 -0.04 -0.95 -0.55 8.43 6.93 1nwbA11 GLY 59 HA2 0.10 0.14 0.23 -0.51 4.01 3.96 1nwbA11 GLY 59 HA3 0.05 0.08 0.40 -0.51 4.01 4.03 1nwbA11 ASP 60 H 0.08 0.29 0.08 -0.55 8.40 8.30 1nwbA11 ASP 60 HA -0.13 0.31 0.95 -0.75 4.63 5.00 1nwbA11 ASP 60 HB2 -0.00 -0.17 -0.02 -0.04 2.71 2.48 1nwbA11 ASP 60 HB3 -0.00 0.08 -0.14 -0.04 2.70 2.60 1nwbA11 HIS 61 H -0.35 0.19 0.13 -0.55 8.41 7.83 1nwbA11 HIS 61 HA 0.32 0.16 0.34 -0.75 4.63 4.69 1nwbA11 HIS 61 HB2 -1.24 0.05 0.06 -0.04 3.26 2.09 1nwbA11 HIS 61 HB3 -0.42 -0.16 0.21 -0.04 3.20 2.80 1nwbA11 HIS 61 HD2 0.27 0.29 -0.24 -0.04 6.97 7.25 1nwbA11 HIS 61 HE1 -0.28 -0.05 -0.05 -0.04 7.75 7.33 1nwbA11 VAL 62 H 0.27 0.60 0.46 -0.55 8.24 9.02 1nwbA11 VAL 62 HA 0.11 0.14 0.60 -0.75 4.13 4.23 1nwbA11 VAL 62 HB 0.12 -0.02 0.14 -0.04 2.12 2.32 1nwbA11 VAL 62 HG13 0.15 0.01 0.20 -0.04 0.97 1.29 1nwbA11 VAL 62 HG23 0.08 -0.01 -0.05 -0.04 0.95 0.92 1nwbA11 PHE 63 H 0.21 0.59 0.47 -0.55 8.34 9.06 1nwbA11 PHE 63 HA 0.03 0.15 1.03 -0.75 4.62 5.07 1nwbA11 PHE 63 HB2 -0.45 0.08 0.03 -0.04 3.15 2.77 1nwbA11 PHE 63 HB3 -0.23 -0.05 0.01 -0.04 3.06 2.75 1nwbA11 PHE 63 HD2 -0.10 0.05 0.05 -0.04 7.28 7.24 1nwbA11 PHE 63 HE2 0.03 -0.04 0.06 -0.04 7.38 7.39 1nwbA11 PHE 63 HZ 0.04 -0.05 0.03 -0.04 7.32 7.30 1nwbA11 GLU 64 H -0.45 0.13 0.22 -0.55 8.60 7.95 1nwbA11 GLU 64 HA 0.06 0.18 0.83 -0.75 4.29 4.60 1nwbA11 GLU 64 HB2 -0.23 -0.03 0.13 -0.04 2.09 1.92 1nwbA11 GLU 64 HB3 -0.07 0.05 0.11 -0.04 1.99 2.03 1nwbA11 GLU 64 HG2 -0.02 0.03 -0.03 -0.04 2.34 2.28 1nwbA11 GLU 64 HG3 -0.07 -0.05 0.00 -0.04 2.34 2.18 1nwbA11 TYR 65 H 0.19 0.63 0.36 -0.55 8.29 8.92 1nwbA11 TYR 65 HA -0.04 0.20 0.88 -0.75 4.56 4.84 1nwbA11 TYR 65 HB2 0.00 0.09 -0.10 -0.04 3.06 3.02 1nwbA11 TYR 65 HB3 0.01 -0.21 0.13 -0.04 2.98 2.87 1nwbA11 TYR 65 HD2 0.04 0.08 -0.03 -0.04 7.15 7.21 1nwbA11 TYR 65 HE2 0.14 -0.01 0.05 -0.04 6.85 6.99 1nwbA11 ASP 66 H 0.18 0.16 0.10 -0.55 8.40 8.29 1nwbA11 ASP 66 HA 0.03 0.10 0.43 -0.75 4.63 4.44 1nwbA11 ASP 66 HB2 0.06 -0.02 0.17 -0.04 2.71 2.87 1nwbA11 ASP 66 HB3 0.05 0.01 0.21 -0.04 2.70 2.93 1nwbA11 GLY 67 H 0.03 0.68 0.46 -0.55 8.43 9.05 1nwbA11 GLY 67 HA2 0.02 0.01 0.35 -0.51 4.01 3.88 1nwbA11 GLY 67 HA3 0.01 0.06 0.46 -0.51 4.01 4.03 1nwbA11 VAL 68 H 0.09 -0.04 -0.72 -0.55 8.24 7.02 1nwbA11 VAL 68 HA 0.02 0.24 0.77 -0.75 4.13 4.40 1nwbA11 VAL 68 HB -0.00 -0.16 -0.16 -0.04 2.12 1.75 1nwbA11 VAL 68 HG13 -0.09 0.04 0.04 -0.04 0.97 0.92 1nwbA11 VAL 68 HG23 -0.01 0.03 -0.36 -0.04 0.95 0.57 1nwbA11 LYS 69 H -0.00 0.56 0.14 -0.55 8.42 8.57 1nwbA11 LYS 69 HA 0.29 0.31 1.06 -0.75 4.32 5.23 1nwbA11 LYS 69 HB2 0.05 -0.03 -0.18 -0.04 1.87 1.67 1nwbA11 LYS 69 HB3 0.07 -0.04 -0.12 -0.04 1.79 1.65 1nwbA11 LYS 69 HG2 0.13 0.04 -0.01 -0.04 1.46 1.58 1nwbA11 LYS 69 HG3 0.07 -0.04 -0.17 -0.04 1.46 1.27 1nwbA11 LYS 69 HD2 0.09 -0.08 -0.14 -0.04 1.69 1.52 1nwbA11 LYS 69 HD3 0.16 0.16 -0.03 -0.04 1.68 1.93 1nwbA11 LYS 69 HE2 0.11 0.06 -0.65 -0.04 2.99 2.47 1nwbA11 LYS 69 HE3 0.06 -0.07 -0.53 -0.04 2.99 2.41 1nwbA11 VAL 70 H 0.29 0.48 0.34 -0.55 8.24 8.80 1nwbA11 VAL 70 HA -0.10 0.21 1.03 -0.75 4.13 4.52 1nwbA11 VAL 70 HB -0.11 0.01 0.01 -0.04 2.12 1.99 1nwbA11 VAL 70 HG13 -0.04 -0.01 -0.02 -0.04 0.97 0.86 1nwbA11 VAL 70 HG23 -1.06 0.02 -0.29 -0.04 0.95 -0.42 1nwbA11 VAL 71 H -0.09 0.74 0.43 -0.55 8.24 8.77 1nwbA11 VAL 71 HA -0.14 0.46 0.70 -0.75 4.13 4.40 1nwbA11 VAL 71 HB -0.06 -0.18 -0.14 -0.04 2.12 1.69 1nwbA11 VAL 71 HG13 0.01 0.08 -0.46 -0.04 0.97 0.56 1nwbA11 VAL 71 HG23 -0.05 0.02 -0.25 -0.04 0.95 0.63 1nwbA11 ILE 72 H -0.25 0.07 0.16 -0.55 8.25 7.68 1nwbA11 ILE 72 HA -0.24 -0.02 0.95 -0.75 4.18 4.12 1nwbA11 ILE 72 HB -0.47 0.02 0.04 -0.04 1.89 1.44 1nwbA11 ILE 72 HG12 -1.60 0.05 -0.17 -0.04 1.49 -0.27 1nwbA11 ILE 72 HG13 -0.55 0.19 -0.84 -0.04 1.21 -0.03 1nwbA11 ILE 72 HG23 -0.38 0.00 -0.15 -0.04 0.93 0.36 1nwbA11 ILE 72 HD13 -0.56 0.02 -0.15 -0.04 0.88 0.15 1nwbA11 ASP 73 H -0.13 0.46 0.20 -0.55 8.40 8.39 1nwbA11 ASP 73 HA -0.08 0.09 0.37 -0.75 4.63 4.26 1nwbA11 ASP 73 HB2 -0.02 0.04 0.17 -0.04 2.71 2.86 1nwbA11 ASP 73 HB3 0.07 -0.23 0.11 -0.04 2.70 2.61 1nwbA11 PRO 74 HA -0.17 0.17 0.62 -0.51 4.44 4.55 1nwbA11 PRO 74 HB2 -0.23 0.04 0.05 -0.04 2.28 2.09 1nwbA11 PRO 74 HB3 -0.09 0.16 0.18 -0.04 2.02 2.23 1nwbA11 PRO 74 HG2 -0.12 0.03 0.09 -0.04 2.03 1.98 1nwbA11 PRO 74 HG3 -0.06 0.10 0.10 -0.04 2.03 2.14 1nwbA11 PRO 74 HD2 0.04 0.04 0.26 -0.04 3.68 3.98 1nwbA11 PRO 74 HD3 -0.05 0.13 0.24 -0.04 3.65 3.94 1nwbA11 PHE 75 H 0.11 0.07 -0.10 -0.55 8.34 7.87 1nwbA11 PHE 75 HA -0.00 0.22 0.62 -0.75 4.62 4.70 1nwbA11 PHE 75 HB2 0.01 -0.07 0.09 -0.04 3.15 3.13 1nwbA11 PHE 75 HB3 0.05 0.06 -0.06 -0.04 3.06 3.07 1nwbA11 PHE 75 HD2 -0.00 -0.00 0.04 -0.04 7.28 7.27 1nwbA11 PHE 75 HE2 -0.00 0.01 -0.00 -0.04 7.38 7.35 1nwbA11 PHE 75 HZ -0.00 0.01 -0.01 -0.04 7.32 7.28 1nwbA11 SER 76 H 0.06 0.01 -0.38 -0.55 8.46 7.61 1nwbA11 SER 76 HA 0.23 0.21 0.55 -0.75 4.49 4.73 1nwbA11 SER 76 HB2 -0.12 0.07 -0.16 -0.04 3.95 3.69 1nwbA11 SER 76 HB3 -0.19 0.02 -0.11 -0.04 3.93 3.61 1nwbA11 MET 77 H -0.06 0.17 -0.46 -0.55 8.47 7.57 1nwbA11 MET 77 HA -0.13 0.04 0.25 -0.75 4.52 3.93 1nwbA11 MET 77 HB2 -0.16 0.08 0.16 -0.04 2.15 2.18 1nwbA11 MET 77 HB3 -0.02 0.06 -0.04 -0.04 2.03 1.99 1nwbA11 MET 77 HG2 -0.45 -0.00 -0.00 -0.04 2.63 2.14 1nwbA11 MET 77 HG3 -0.46 -0.00 -0.02 -0.04 2.56 2.04 1nwbA11 MET 77 HE3 -0.04 0.02 -0.05 -0.04 2.10 1.99 1nwbA11 PRO 78 HA 0.03 0.08 0.46 -0.51 4.44 4.50 1nwbA11 PRO 78 HB2 -0.04 0.04 0.05 -0.04 2.28 2.29 1nwbA11 PRO 78 HB3 -0.01 -0.00 0.08 -0.04 2.02 2.05 1nwbA11 PRO 78 HG2 0.02 0.13 -0.02 -0.04 2.03 2.11 1nwbA11 PRO 78 HG3 -0.03 0.05 0.06 -0.04 2.03 2.07 1nwbA11 PRO 78 HD2 0.05 -0.02 -1.01 -0.04 3.68 2.66 1nwbA11 PRO 78 HD3 -0.03 0.29 -0.02 -0.04 3.65 3.86 1nwbA11 TYR 79 H 0.13 0.23 -1.14 -0.55 8.29 6.97 1nwbA11 TYR 79 HA 0.07 0.18 0.83 -0.75 4.56 4.90 1nwbA11 TYR 79 HB2 0.06 -0.00 0.03 -0.04 3.06 3.11 1nwbA11 TYR 79 HB3 0.06 -0.01 -0.07 -0.04 2.98 2.91 1nwbA11 TYR 79 HD2 0.13 0.01 0.06 -0.04 7.15 7.30 1nwbA11 TYR 79 HE2 0.07 -0.02 -0.00 -0.04 6.85 6.86 1nwbA11 VAL 80 H 0.08 0.31 -0.10 -0.55 8.24 7.98 1nwbA11 VAL 80 HA 0.13 0.15 0.69 -0.75 4.13 4.35 1nwbA11 VAL 80 HB 0.17 -0.07 0.07 -0.04 2.12 2.24 1nwbA11 VAL 80 HG13 -0.44 0.04 -0.34 -0.04 0.97 0.19 1nwbA11 VAL 80 HG23 -0.17 -0.00 -0.12 -0.04 0.95 0.63 1nwbA11 ASN 81 H 0.10 0.13 -0.13 -0.55 8.53 8.08 1nwbA11 ASN 81 HA 0.10 0.10 0.63 -0.75 4.76 4.84 1nwbA11 ASN 81 HB2 0.05 -0.05 0.03 -0.04 2.88 2.87 1nwbA11 ASN 81 HB3 0.05 0.08 0.12 -0.04 2.79 3.00 1nwbA11 ASN 81 HD21 0.04 -0.02 -0.02 -0.04 7.03 6.99 1nwbA11 ASN 81 HD22 0.05 0.01 0.01 -0.04 7.74 7.77 1nwbA11 GLY 82 H 0.14 0.53 0.33 -0.55 8.43 8.88 1nwbA11 GLY 82 HA2 0.06 -0.07 0.26 -0.51 4.01 3.75 1nwbA11 GLY 82 HA3 0.05 0.07 0.49 -0.51 4.01 4.11 1nwbA11 ALA 83 H 0.12 0.14 -1.02 -0.55 8.40 7.08 1nwbA11 ALA 83 HA 0.05 0.09 0.39 -0.75 4.34 4.11 1nwbA11 ALA 83 HB3 0.12 -0.02 -0.12 -0.04 1.41 1.35 1nwbA11 GLU 84 H 0.01 0.26 0.18 -0.55 8.60 8.50 1nwbA11 GLU 84 HA -0.21 0.43 1.14 -0.75 4.29 4.89 1nwbA11 GLU 84 HB2 -0.01 -0.01 0.20 -0.04 2.09 2.22 1nwbA11 GLU 84 HB3 -0.05 -0.07 0.02 -0.04 1.99 1.85 1nwbA11 GLU 84 HG2 -0.06 0.05 -0.05 -0.04 2.34 2.23 1nwbA11 GLU 84 HG3 -0.02 0.06 -0.10 -0.04 2.34 2.24 1nwbA11 LEU 85 H -0.29 0.31 0.17 -0.55 8.37 8.02 1nwbA11 LEU 85 HA 0.09 0.10 0.87 -0.75 4.35 4.65 1nwbA11 LEU 85 HB2 0.21 0.04 -0.01 -0.04 1.64 1.83 1nwbA11 LEU 85 HB3 -0.06 0.01 0.12 -0.04 1.64 1.67 1nwbA11 LEU 85 HG 0.20 -0.17 -0.06 -0.04 1.64 1.58 1nwbA11 LEU 85 HD13 0.29 0.00 -0.26 -0.04 0.93 0.92 1nwbA11 LEU 85 HD23 0.34 0.02 -0.10 -0.04 0.89 1.10 1nwbA11 ASP 86 H 0.06 0.27 0.35 -0.55 8.40 8.54 1nwbA11 ASP 86 HA 0.07 -0.04 0.86 -0.75 4.63 4.77 1nwbA11 ASP 86 HB2 0.03 0.00 0.05 -0.04 2.71 2.75 1nwbA11 ASP 86 HB3 0.02 0.01 0.06 -0.04 2.70 2.74 1nwbA11 TYR 87 H 0.21 0.06 0.11 -0.55 8.29 8.11 1nwbA11 TYR 87 HA 0.06 0.11 0.73 -0.75 4.56 4.70 1nwbA11 TYR 87 HB2 0.05 -0.05 0.06 -0.04 3.06 3.08 1nwbA11 TYR 87 HB3 0.04 -0.03 -0.18 -0.04 2.98 2.77 1nwbA11 TYR 87 HD2 0.08 0.03 -0.23 -0.04 7.15 6.99 1nwbA11 TYR 87 HE2 0.13 0.07 -0.11 -0.04 6.85 6.90 1nwbA11 VAL 88 H -0.16 1.13 0.33 -0.55 8.24 8.99 1nwbA11 VAL 88 HA 0.04 0.09 0.68 -0.75 4.13 4.18 1nwbA11 VAL 88 HB -0.12 0.05 0.16 -0.04 2.12 2.17 1nwbA11 VAL 88 HG13 -0.02 -0.05 -0.11 -0.04 0.97 0.74 1nwbA11 VAL 88 HG23 -0.05 0.02 -0.09 -0.04 0.95 0.78 1nwbA11 VAL 89 H 0.04 0.25 0.09 -0.55 8.24 8.07 1nwbA11 VAL 89 HA 0.08 0.07 0.90 -0.75 4.13 4.43 1nwbA11 VAL 89 HB 0.05 -0.00 0.12 -0.04 2.12 2.24 1nwbA11 VAL 89 HG13 0.05 0.02 -0.09 -0.04 0.97 0.90 1nwbA11 VAL 89 HG23 0.11 0.03 -0.31 -0.04 0.95 0.74 1nwbA11 ASP 90 H 0.04 0.09 0.06 -0.55 8.40 8.03 1nwbA11 ASP 90 HA 0.06 0.24 0.48 -0.75 4.63 4.65 1nwbA11 ASP 90 HB2 0.03 0.06 -0.34 -0.04 2.71 2.42 1nwbA11 ASP 90 HB3 0.06 -0.11 0.09 -0.04 2.70 2.70 1nwbA11 PHE 91 H 0.20 0.23 0.14 -0.55 8.34 8.36 1nwbA11 PHE 91 HA -0.01 0.15 0.40 -0.75 4.62 4.41 1nwbA11 PHE 91 HB2 -0.02 -0.01 0.16 -0.04 3.15 3.25 1nwbA11 PHE 91 HB3 -0.02 0.04 -0.03 -0.04 3.06 3.01 1nwbA11 PHE 91 HD2 -0.01 -0.01 0.01 -0.04 7.28 7.22 1nwbA11 PHE 91 HE2 -0.01 0.02 0.01 -0.04 7.38 7.36 1nwbA11 PHE 91 HZ -0.00 0.02 0.02 -0.04 7.32 7.31 1nwbA11 MET 92 H 0.06 -0.10 -0.70 -0.55 8.47 7.18 1nwbA11 MET 92 HA -0.01 0.22 0.45 -0.75 4.52 4.42 1nwbA11 MET 92 HB2 -0.03 -0.10 -0.04 -0.04 2.15 1.95 1nwbA11 MET 92 HB3 -0.09 -0.04 -0.16 -0.04 2.03 1.70 1nwbA11 MET 92 HG2 -0.17 0.01 -0.01 -0.04 2.63 2.42 1nwbA11 MET 92 HG3 -0.08 0.10 0.03 -0.04 2.56 2.57 1nwbA11 MET 92 HE3 -0.07 0.02 -0.02 -0.04 2.10 1.98 1nwbA11 GLY 93 H -0.03 0.49 -0.43 -0.55 8.43 7.92 1nwbA11 GLY 93 HA2 -0.01 0.04 0.28 -0.51 4.01 3.81 1nwbA11 GLY 93 HA3 -0.02 0.10 0.32 -0.51 4.01 3.90 1nwbA11 GLY 94 H 0.02 -0.27 -0.73 -0.55 8.43 6.91 1nwbA11 GLY 94 HA2 0.18 0.15 0.42 -0.51 4.01 4.26 1nwbA11 GLY 94 HA3 0.27 0.21 0.86 -0.51 4.01 4.83 1nwbA11 GLY 95 H -0.07 0.18 0.04 -0.55 8.43 8.03 1nwbA11 GLY 95 HA2 -0.53 0.17 0.68 -0.51 4.01 3.82 1nwbA11 GLY 95 HA3 -0.32 -0.05 0.31 -0.51 4.01 3.43 1nwbA11 PHE 96 H -1.16 0.21 0.19 -0.55 8.34 7.02 1nwbA11 PHE 96 HA -1.35 -0.03 0.49 -0.75 4.62 2.98 1nwbA11 PHE 96 HB2 -0.16 0.28 -0.11 -0.04 3.15 3.12 1nwbA11 PHE 96 HB3 -0.50 -0.05 0.11 -0.04 3.06 2.58 1nwbA11 PHE 96 HD2 -0.08 -0.02 -0.08 -0.04 7.28 7.06 1nwbA11 PHE 96 HE2 -0.08 -0.03 0.06 -0.04 7.38 7.29 1nwbA11 PHE 96 HZ -0.01 0.01 0.05 -0.04 7.32 7.32 1nwbA11 THR 97 H -0.06 0.23 0.08 -0.55 8.28 7.99 1nwbA11 THR 97 HA 0.04 0.02 0.55 -0.75 4.39 4.25 1nwbA11 THR 97 HB -0.08 0.16 -0.00 -0.04 4.32 4.36 1nwbA11 THR 97 HG23 -0.02 -0.04 -0.07 -0.04 1.22 1.05 1nwbA11 ILE 98 H 0.05 0.28 0.19 -0.55 8.25 8.22 1nwbA11 ILE 98 HA 0.08 -0.03 1.11 -0.75 4.18 4.59 1nwbA11 ILE 98 HB 0.23 -0.01 -0.10 -0.04 1.89 1.97 1nwbA11 ILE 98 HG12 0.18 0.00 -0.22 -0.04 1.49 1.41 1nwbA11 ILE 98 HG13 0.10 0.17 -0.15 -0.04 1.21 1.29 1nwbA11 ILE 98 HG23 0.20 -0.02 0.01 -0.04 0.93 1.08 1nwbA11 ILE 98 HD13 0.16 -0.03 -0.40 -0.04 0.88 0.56 1nwbA11 ARG 99 H 0.04 0.44 0.29 -0.55 8.46 8.68 1nwbA11 ARG 99 HA 0.03 0.18 1.04 -0.75 4.34 4.84 1nwbA11 ARG 99 HB2 0.02 -0.04 0.17 -0.04 1.90 2.01 1nwbA11 ARG 99 HB3 0.02 0.03 -0.01 -0.04 1.80 1.81 1nwbA11 ARG 99 HG2 0.01 0.04 0.01 -0.04 1.67 1.69 1nwbA11 ARG 99 HG3 0.01 0.02 -0.09 -0.04 1.67 1.58 1nwbA11 ARG 99 HD2 0.00 0.01 -0.05 -0.04 3.22 3.14 1nwbA11 ARG 99 HD3 0.01 -0.05 -0.04 -0.04 3.22 3.10 1nwbA11 ASN 100 H 0.04 0.21 0.17 -0.55 8.53 8.41 1nwbA11 ASN 100 HA 0.05 0.22 0.94 -0.75 4.76 5.22 1nwbA11 ASN 100 HB2 0.07 -0.01 0.07 -0.04 2.88 2.96 1nwbA11 ASN 100 HB3 0.06 0.02 -0.08 -0.04 2.79 2.75 1nwbA11 ASN 100 HD21 0.12 -0.03 -0.08 -0.04 7.03 7.00 1nwbA11 ASN 100 HD22 0.15 0.08 -0.04 -0.04 7.74 7.89 1nwbA11 PRO 101 HA 0.02 0.14 0.33 -0.51 4.44 4.43 1nwbA11 PRO 101 HB2 0.02 0.03 0.06 -0.04 2.28 2.36 1nwbA11 PRO 101 HB3 0.02 0.03 0.04 -0.04 2.02 2.06 1nwbA11 PRO 101 HG2 0.03 0.05 0.05 -0.04 2.03 2.12 1nwbA11 PRO 101 HG3 0.03 0.06 0.05 -0.04 2.03 2.12 1nwbA11 PRO 101 HD2 0.05 0.12 0.14 -0.04 3.68 3.94 1nwbA11 PRO 101 HD3 0.04 0.18 0.22 -0.04 3.65 4.04