============================================================================= 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 -5.150 7.526 0.686 -99.200 -91.000 PHE 10 1.000 -2.342 6.123 -2.879 -99.200 -91.000 PHE 46 1.000 12.562 15.430 -2.208 -99.200 -91.000 TYR 48 0.840 4.369 7.521 -1.276 -99.200 -91.000 PHE 52 1.000 8.297 -7.256 4.099 -99.200 -91.000 HIS 61 0.900 -7.061 8.714 6.509 -99.200 -91.000 PHE 63 1.000 -8.357 3.280 -0.537 -99.200 -91.000 TYR 65 0.840 -3.676 -0.462 -1.700 -99.200 -91.000 PHE 75 1.000 3.391 15.243 10.207 -99.200 -91.000 TYR 79 0.840 4.704 14.793 0.946 -99.200 -91.000 TYR 87 0.840 7.207 -0.100 -4.976 -99.200 -91.000 PHE 91 1.000 19.835 -5.385 -8.970 -99.200 -91.000 PHE 96 1.000 11.809 3.176 -3.860 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nwbA1 MET 1 HA 0.00 -0.08 0.22 -0.75 4.52 3.91 1nwbA1 MET 1 HB2 0.00 -0.02 0.09 -0.04 2.15 2.18 1nwbA1 MET 1 HB3 0.00 -0.02 -0.06 -0.04 2.03 1.91 1nwbA1 MET 1 HG2 0.00 -0.01 0.02 -0.04 2.63 2.61 1nwbA1 MET 1 HG3 0.00 -0.00 0.04 -0.04 2.56 2.56 1nwbA1 MET 1 HE3 0.00 -0.00 0.01 -0.04 2.10 2.07 1nwbA1 GLN 2 H 0.00 0.30 0.14 -0.55 8.47 8.37 1nwbA1 GLN 2 HA 0.00 0.04 0.32 -0.75 4.36 3.96 1nwbA1 GLN 2 HB2 0.00 0.01 -0.48 -0.04 2.15 1.64 1nwbA1 GLN 2 HB3 0.00 0.12 -0.01 -0.04 2.02 2.08 1nwbA1 GLN 2 HG2 0.00 -0.12 0.17 -0.04 2.40 2.42 1nwbA1 GLN 2 HG3 0.00 0.09 0.27 -0.04 2.39 2.72 1nwbA1 GLN 2 HE21 0.00 0.23 0.08 -0.04 6.97 7.25 1nwbA1 GLN 2 HE22 0.00 -0.05 0.02 -0.04 7.69 7.62 1nwbA1 GLU 3 H 0.00 0.12 0.15 -0.55 8.60 8.32 1nwbA1 GLU 3 HA 0.00 0.09 0.50 -0.75 4.29 4.13 1nwbA1 GLU 3 HB2 0.01 0.03 -0.01 -0.04 2.09 2.07 1nwbA1 GLU 3 HB3 0.01 0.03 0.09 -0.04 1.99 2.07 1nwbA1 GLU 3 HG2 0.00 0.00 0.12 -0.04 2.34 2.43 1nwbA1 GLU 3 HG3 0.00 -0.02 0.09 -0.04 2.34 2.38 1nwbA1 GLN 4 H 0.00 0.15 0.11 -0.55 8.47 8.19 1nwbA1 GLN 4 HA -0.01 0.22 0.89 -0.75 4.36 4.70 1nwbA1 GLN 4 HB2 -0.00 -0.01 0.14 -0.04 2.15 2.23 1nwbA1 GLN 4 HB3 -0.01 0.01 0.22 -0.04 2.02 2.20 1nwbA1 GLN 4 HG2 -0.02 -0.05 -0.01 -0.04 2.40 2.28 1nwbA1 GLN 4 HG3 -0.02 0.07 -0.01 -0.04 2.39 2.40 1nwbA1 GLN 4 HE21 -0.01 0.10 -0.27 -0.04 6.97 6.75 1nwbA1 GLN 4 HE22 -0.00 -0.03 -0.13 -0.04 7.69 7.48 1nwbA1 ALA 5 H -0.00 0.24 -0.08 -0.55 8.40 8.01 1nwbA1 ALA 5 HA 0.02 0.06 0.51 -0.75 4.34 4.17 1nwbA1 ALA 5 HB3 0.01 0.00 0.04 -0.04 1.41 1.43 1nwbA1 GLN 6 H 0.03 0.23 0.17 -0.55 8.47 8.36 1nwbA1 GLN 6 HA -0.01 0.01 0.43 -0.75 4.36 4.03 1nwbA1 GLN 6 HB2 -0.12 0.20 -0.15 -0.04 2.15 2.03 1nwbA1 GLN 6 HB3 -0.08 0.01 -0.04 -0.04 2.02 1.87 1nwbA1 GLN 6 HG2 -0.44 -0.11 -0.19 -0.04 2.40 1.62 1nwbA1 GLN 6 HG3 -0.15 -0.03 -0.13 -0.04 2.39 2.03 1nwbA1 GLN 6 HE21 -0.38 0.01 -0.11 -0.04 6.97 6.45 1nwbA1 GLN 6 HE22 -0.54 -0.04 -0.20 -0.04 7.69 6.87 1nwbA1 GLN 7 H 0.07 0.19 0.05 -0.55 8.47 8.23 1nwbA1 GLN 7 HA 0.33 0.27 1.08 -0.75 4.36 5.28 1nwbA1 GLN 7 HB2 0.13 -0.06 0.01 -0.04 2.15 2.19 1nwbA1 GLN 7 HB3 0.15 -0.00 0.14 -0.04 2.02 2.26 1nwbA1 GLN 7 HG2 0.37 0.02 -0.03 -0.04 2.40 2.72 1nwbA1 GLN 7 HG3 0.45 0.06 0.13 -0.04 2.39 2.98 1nwbA1 GLN 7 HE21 0.11 0.04 0.02 -0.04 6.97 7.10 1nwbA1 GLN 7 HE22 0.05 -0.02 0.02 -0.04 7.69 7.70 1nwbA1 PHE 8 H 0.24 0.23 -0.06 -0.55 8.34 8.19 1nwbA1 PHE 8 HA -0.04 0.05 0.54 -0.75 4.62 4.41 1nwbA1 PHE 8 HB2 0.12 -0.04 -0.05 -0.04 3.15 3.14 1nwbA1 PHE 8 HB3 -0.22 0.03 -0.04 -0.04 3.06 2.78 1nwbA1 PHE 8 HD2 -0.14 -0.08 -0.07 -0.04 7.28 6.94 1nwbA1 PHE 8 HE2 -0.55 -0.10 -0.01 -0.04 7.38 6.68 1nwbA1 PHE 8 HZ -0.77 0.18 0.04 -0.04 7.32 6.73 1nwbA1 ILE 9 H 0.11 0.11 0.19 -0.55 8.25 8.11 1nwbA1 ILE 9 HA -0.33 0.10 0.56 -0.75 4.18 3.76 1nwbA1 ILE 9 HB 0.02 -0.07 0.23 -0.04 1.89 2.03 1nwbA1 ILE 9 HG12 0.03 0.01 0.15 -0.04 1.49 1.63 1nwbA1 ILE 9 HG13 0.03 -0.00 0.07 -0.04 1.21 1.26 1nwbA1 ILE 9 HG23 -0.02 0.00 -0.01 -0.04 0.93 0.86 1nwbA1 ILE 9 HD13 0.02 0.02 -0.02 -0.04 0.88 0.86 1nwbA1 PHE 10 H -0.39 0.32 0.30 -0.55 8.34 8.02 1nwbA1 PHE 10 HA -0.33 0.15 0.60 -0.75 4.62 4.29 1nwbA1 PHE 10 HB2 -2.59 -0.01 -0.49 -0.04 3.15 0.02 1nwbA1 PHE 10 HB3 -0.42 -0.02 -0.11 -0.04 3.06 2.47 1nwbA1 PHE 10 HD2 0.19 0.03 0.01 -0.04 7.28 7.47 1nwbA1 PHE 10 HE2 0.32 -0.09 -0.20 -0.04 7.38 7.38 1nwbA1 PHE 10 HZ 0.40 -0.06 -0.15 -0.04 7.32 7.46 1nwbA1 LYS 11 H -0.61 0.60 0.11 -0.55 8.42 7.97 1nwbA1 LYS 11 HA -0.20 0.13 0.92 -0.75 4.32 4.42 1nwbA1 LYS 11 HB2 -0.14 0.05 0.04 -0.04 1.87 1.78 1nwbA1 LYS 11 HB3 -0.12 -0.04 -0.01 -0.04 1.79 1.58 1nwbA1 LYS 11 HG2 -0.07 -0.09 -0.79 -0.04 1.46 0.47 1nwbA1 LYS 11 HG3 -0.05 0.02 -0.12 -0.04 1.46 1.26 1nwbA1 LYS 11 HD2 -0.05 -0.05 -0.01 -0.04 1.69 1.54 1nwbA1 LYS 11 HD3 -0.07 0.03 0.11 -0.04 1.68 1.71 1nwbA1 LYS 11 HE2 0.04 0.10 0.03 -0.04 2.99 3.12 1nwbA1 LYS 11 HE3 -0.00 -0.04 -0.05 -0.04 2.99 2.86 1nwbA1 VAL 12 H -0.29 0.24 0.15 -0.55 8.24 7.79 1nwbA1 VAL 12 HA -0.21 0.08 1.07 -0.75 4.13 4.31 1nwbA1 VAL 12 HB -0.19 0.01 -0.01 -0.04 2.12 1.89 1nwbA1 VAL 12 HG13 -0.08 0.07 -0.03 -0.04 0.97 0.89 1nwbA1 VAL 12 HG23 0.13 -0.05 0.17 -0.04 0.95 1.16 1nwbA1 THR 13 H -0.02 0.19 0.18 -0.55 8.28 8.08 1nwbA1 THR 13 HA -0.03 0.17 0.42 -0.75 4.39 4.19 1nwbA1 THR 13 HB 0.01 -0.03 0.22 -0.04 4.32 4.48 1nwbA1 THR 13 HG23 -0.00 0.03 0.03 -0.04 1.22 1.24 1nwbA1 ASP 14 H 0.00 0.17 0.22 -0.55 8.40 8.24 1nwbA1 ASP 14 HA 0.00 0.20 0.60 -0.75 4.63 4.68 1nwbA1 ASP 14 HB2 0.00 -0.01 0.18 -0.04 2.71 2.83 1nwbA1 ASP 14 HB3 0.01 0.05 -0.03 -0.04 2.70 2.69 1nwbA1 LYS 15 H 0.03 0.02 -0.01 -0.55 8.42 7.91 1nwbA1 LYS 15 HA 0.05 0.14 0.45 -0.75 4.32 4.20 1nwbA1 LYS 15 HB2 0.04 -0.09 0.15 -0.04 1.87 1.93 1nwbA1 LYS 15 HB3 0.08 0.29 0.06 -0.04 1.79 2.19 1nwbA1 LYS 15 HG2 0.03 0.02 0.04 -0.04 1.46 1.51 1nwbA1 LYS 15 HG3 0.05 0.03 0.02 -0.04 1.46 1.53 1nwbA1 LYS 15 HD2 0.03 -0.04 -0.03 -0.04 1.69 1.60 1nwbA1 LYS 15 HD3 0.02 -0.02 0.02 -0.04 1.68 1.66 1nwbA1 LYS 15 HE2 0.02 0.01 0.02 -0.04 2.99 3.00 1nwbA1 LYS 15 HE3 0.03 0.03 0.00 -0.04 2.99 3.01 1nwbA1 ALA 16 H 0.09 0.00 -0.16 -0.55 8.40 7.79 1nwbA1 ALA 16 HA 0.16 0.12 0.38 -0.75 4.34 4.25 1nwbA1 ALA 16 HB3 0.13 0.02 0.13 -0.04 1.41 1.65 1nwbA1 VAL 17 H 0.09 0.31 -0.24 -0.55 8.24 7.85 1nwbA1 VAL 17 HA 0.15 0.04 0.35 -0.75 4.13 3.92 1nwbA1 VAL 17 HB 0.06 0.07 0.16 -0.04 2.12 2.36 1nwbA1 VAL 17 HG13 0.07 0.00 -0.08 -0.04 0.97 0.91 1nwbA1 VAL 17 HG23 0.21 -0.01 0.04 -0.04 0.95 1.15 1nwbA1 GLU 18 H 0.06 0.49 -0.34 -0.55 8.60 8.27 1nwbA1 GLU 18 HA 0.04 0.01 0.41 -0.75 4.29 3.99 1nwbA1 GLU 18 HB2 0.04 0.12 0.29 -0.04 2.09 2.50 1nwbA1 GLU 18 HB3 0.04 -0.02 -0.00 -0.04 1.99 1.96 1nwbA1 GLU 18 HG2 0.02 -0.03 0.07 -0.04 2.34 2.37 1nwbA1 GLU 18 HG3 0.02 0.02 0.06 -0.04 2.34 2.40 1nwbA1 GLU 19 H 0.07 0.54 -0.29 -0.55 8.60 8.37 1nwbA1 GLU 19 HA 0.08 0.03 0.44 -0.75 4.29 4.08 1nwbA1 GLU 19 HB2 0.22 0.01 0.02 -0.04 2.09 2.31 1nwbA1 GLU 19 HB3 0.04 0.17 0.18 -0.04 1.99 2.34 1nwbA1 GLU 19 HG2 0.17 -0.04 -0.09 -0.04 2.34 2.33 1nwbA1 GLU 19 HG3 0.11 -0.07 -0.15 -0.04 2.34 2.19 1nwbA1 ILE 20 H 0.03 0.44 -0.15 -0.55 8.25 8.01 1nwbA1 ILE 20 HA 0.03 0.03 0.47 -0.75 4.18 3.95 1nwbA1 ILE 20 HB 0.03 0.10 0.04 -0.04 1.89 2.01 1nwbA1 ILE 20 HG12 0.04 0.13 0.05 -0.04 1.49 1.66 1nwbA1 ILE 20 HG13 -0.01 -0.05 -0.07 -0.04 1.21 1.04 1nwbA1 ILE 20 HG23 0.01 -0.01 -0.12 -0.04 0.93 0.77 1nwbA1 ILE 20 HD13 -0.12 -0.01 -0.12 -0.04 0.88 0.59 1nwbA1 LYS 21 H 0.03 0.67 -0.01 -0.55 8.42 8.56 1nwbA1 LYS 21 HA 0.01 0.06 0.42 -0.75 4.32 4.05 1nwbA1 LYS 21 HB2 0.02 0.02 0.16 -0.04 1.87 2.03 1nwbA1 LYS 21 HB3 0.01 -0.02 0.02 -0.04 1.79 1.76 1nwbA1 LYS 21 HG2 0.02 -0.02 -0.02 -0.04 1.46 1.41 1nwbA1 LYS 21 HG3 0.04 0.04 -0.04 -0.04 1.46 1.45 1nwbA1 LYS 21 HD2 0.01 -0.04 0.02 -0.04 1.69 1.64 1nwbA1 LYS 21 HD3 0.02 0.13 0.01 -0.04 1.68 1.80 1nwbA1 LYS 21 HE2 0.02 0.03 0.02 -0.04 2.99 3.02 1nwbA1 LYS 21 HE3 0.03 -0.06 -0.06 -0.04 2.99 2.86 1nwbA1 LYS 22 H 0.02 0.63 -0.23 -0.55 8.42 8.29 1nwbA1 LYS 22 HA -0.01 0.03 0.48 -0.75 4.32 4.08 1nwbA1 LYS 22 HB2 0.01 -0.05 0.09 -0.04 1.87 1.88 1nwbA1 LYS 22 HB3 0.03 0.16 0.22 -0.04 1.79 2.16 1nwbA1 LYS 22 HG2 0.02 0.03 -0.12 -0.04 1.46 1.35 1nwbA1 LYS 22 HG3 -0.01 -0.06 -0.21 -0.04 1.46 1.14 1nwbA1 LYS 22 HD2 0.00 -0.03 -0.03 -0.04 1.69 1.59 1nwbA1 LYS 22 HD3 0.02 -0.01 -0.03 -0.04 1.68 1.62 1nwbA1 LYS 22 HE2 0.02 0.04 -0.05 -0.04 2.99 2.96 1nwbA1 LYS 22 HE3 -0.00 -0.01 -0.06 -0.04 2.99 2.88 1nwbA1 VAL 23 H 0.01 0.67 -0.09 -0.55 8.24 8.28 1nwbA1 VAL 23 HA -0.05 0.02 0.36 -0.75 4.13 3.70 1nwbA1 VAL 23 HB 0.03 0.10 0.25 -0.04 2.12 2.46 1nwbA1 VAL 23 HG13 -0.08 -0.03 -0.13 -0.04 0.97 0.68 1nwbA1 VAL 23 HG23 0.09 -0.04 0.03 -0.04 0.95 0.99 1nwbA1 ALA 24 H -0.05 0.69 -0.26 -0.55 8.40 8.23 1nwbA1 ALA 24 HA -0.19 -0.00 0.45 -0.75 4.34 3.85 1nwbA1 ALA 24 HB3 -0.03 0.10 0.05 -0.04 1.41 1.49 1nwbA1 GLN 25 H -0.04 0.60 -0.16 -0.55 8.47 8.32 1nwbA1 GLN 25 HA -0.03 0.02 0.46 -0.75 4.36 4.05 1nwbA1 GLN 25 HB2 -0.02 0.10 0.38 -0.04 2.15 2.56 1nwbA1 GLN 25 HB3 -0.02 -0.08 0.03 -0.04 2.02 1.91 1nwbA1 GLN 25 HG2 -0.02 -0.07 0.10 -0.04 2.40 2.37 1nwbA1 GLN 25 HG3 -0.01 0.08 0.12 -0.04 2.39 2.54 1nwbA1 GLN 25 HE21 -0.00 0.02 0.01 -0.04 6.97 6.96 1nwbA1 GLN 25 HE22 -0.00 -0.06 -0.01 -0.04 7.69 7.57 1nwbA1 GLU 26 H -0.07 0.58 -0.38 -0.55 8.60 8.17 1nwbA1 GLU 26 HA -0.05 0.05 0.57 -0.75 4.29 4.10 1nwbA1 GLU 26 HB2 -0.06 0.13 0.10 -0.04 2.09 2.22 1nwbA1 GLU 26 HB3 -0.08 0.00 0.02 -0.04 1.99 1.89 1nwbA1 GLU 26 HG2 -0.04 -0.02 0.12 -0.04 2.34 2.36 1nwbA1 GLU 26 HG3 -0.03 -0.04 0.01 -0.04 2.34 2.25 1nwbA1 ASN 27 H -0.11 0.40 -0.49 -0.55 8.53 7.78 1nwbA1 ASN 27 HA -0.11 0.15 0.91 -0.75 4.76 4.96 1nwbA1 ASN 27 HB2 -0.23 0.02 0.21 -0.04 2.88 2.84 1nwbA1 ASN 27 HB3 -0.15 -0.09 0.06 -0.04 2.79 2.56 1nwbA1 ASN 27 HD21 -0.51 0.37 -0.03 -0.04 7.03 6.83 1nwbA1 ASN 27 HD22 -0.81 -0.12 -0.04 -0.04 7.74 6.72 1nwbA1 ASN 28 H -0.06 0.25 -0.10 -0.55 8.53 8.07 1nwbA1 ASN 28 HA -0.03 0.06 0.31 -0.75 4.76 4.34 1nwbA1 ASN 28 HB2 -0.03 -0.00 -0.42 -0.04 2.88 2.39 1nwbA1 ASN 28 HB3 -0.02 0.03 0.35 -0.04 2.79 3.10 1nwbA1 ASN 28 HD21 -0.01 0.01 0.04 -0.04 7.03 7.02 1nwbA1 ASN 28 HD22 -0.01 -0.06 0.03 -0.04 7.74 7.66 1nwbA1 ILE 29 H -0.06 0.56 -0.00 -0.55 8.25 8.20 1nwbA1 ILE 29 HA -0.02 0.16 0.79 -0.75 4.18 4.35 1nwbA1 ILE 29 HB -0.05 -0.04 0.02 -0.04 1.89 1.79 1nwbA1 ILE 29 HG12 -0.01 0.01 -0.14 -0.04 1.49 1.32 1nwbA1 ILE 29 HG13 -0.06 0.08 -0.43 -0.04 1.21 0.75 1nwbA1 ILE 29 HG23 0.01 -0.04 -0.16 -0.04 0.93 0.69 1nwbA1 ILE 29 HD13 -0.07 -0.00 -0.05 -0.04 0.88 0.71 1nwbA1 GLU 30 H -0.00 0.13 0.11 -0.55 8.60 8.30 1nwbA1 GLU 30 HA -0.01 0.27 0.93 -0.75 4.29 4.73 1nwbA1 GLU 30 HB2 -0.00 0.00 -0.00 -0.04 2.09 2.05 1nwbA1 GLU 30 HB3 -0.00 -0.01 0.08 -0.04 1.99 2.02 1nwbA1 GLU 30 HG2 -0.00 -0.01 0.10 -0.04 2.34 2.39 1nwbA1 GLU 30 HG3 -0.01 0.09 -0.01 -0.04 2.34 2.37 1nwbA1 ASN 31 H 0.00 0.00 -0.15 -0.55 8.53 7.84 1nwbA1 ASN 31 HA 0.01 0.23 0.70 -0.75 4.76 4.95 1nwbA1 ASN 31 HB2 0.01 0.00 0.15 -0.04 2.88 2.99 1nwbA1 ASN 31 HB3 0.01 0.08 0.00 -0.04 2.79 2.84 1nwbA1 ASN 31 HD21 0.01 0.05 0.13 -0.04 7.03 7.18 1nwbA1 ASN 31 HD22 0.01 0.00 0.03 -0.04 7.74 7.74 1nwbA1 PRO 32 HA 0.04 0.10 0.60 -0.51 4.44 4.67 1nwbA1 PRO 32 HB2 0.03 0.01 -0.09 -0.04 2.28 2.19 1nwbA1 PRO 32 HB3 0.02 0.01 0.04 -0.04 2.02 2.05 1nwbA1 PRO 32 HG2 0.01 -0.00 -0.07 -0.04 2.03 1.93 1nwbA1 PRO 32 HG3 -0.00 0.10 -0.07 -0.04 2.03 2.03 1nwbA1 PRO 32 HD2 0.01 0.15 0.06 -0.04 3.68 3.86 1nwbA1 PRO 32 HD3 0.00 0.07 -0.30 -0.04 3.65 3.38 1nwbA1 ILE 33 H 0.05 0.29 0.30 -0.55 8.25 8.34 1nwbA1 ILE 33 HA -0.03 0.35 0.84 -0.75 4.18 4.58 1nwbA1 ILE 33 HB 0.01 0.08 -0.05 -0.04 1.89 1.90 1nwbA1 ILE 33 HG12 -0.00 -0.10 -0.19 -0.04 1.49 1.15 1nwbA1 ILE 33 HG13 0.01 0.12 -0.19 -0.04 1.21 1.11 1nwbA1 ILE 33 HG23 -0.01 -0.02 -0.37 -0.04 0.93 0.49 1nwbA1 ILE 33 HD13 0.01 -0.05 -0.16 -0.04 0.88 0.64 1nwbA1 LEU 34 H -0.12 0.71 0.39 -0.55 8.37 8.81 1nwbA1 LEU 34 HA -0.03 0.33 0.93 -0.75 4.35 4.82 1nwbA1 LEU 34 HB2 -0.13 0.03 0.06 -0.04 1.64 1.56 1nwbA1 LEU 34 HB3 -0.27 -0.05 0.19 -0.04 1.64 1.48 1nwbA1 LEU 34 HG 0.01 0.04 -0.13 -0.04 1.64 1.51 1nwbA1 LEU 34 HD13 -0.03 -0.01 0.07 -0.04 0.93 0.92 1nwbA1 LEU 34 HD23 0.03 -0.01 -0.08 -0.04 0.89 0.78 1nwbA1 ARG 35 H -0.03 0.27 0.22 -0.55 8.46 8.37 1nwbA1 ARG 35 HA -0.04 0.26 0.97 -0.75 4.34 4.78 1nwbA1 ARG 35 HB2 -0.05 -0.05 -0.11 -0.04 1.90 1.65 1nwbA1 ARG 35 HB3 -0.04 0.00 -0.15 -0.04 1.80 1.57 1nwbA1 ARG 35 HG2 -0.04 -0.01 -0.03 -0.04 1.67 1.55 1nwbA1 ARG 35 HG3 -0.05 0.02 -0.48 -0.04 1.67 1.13 1nwbA1 ARG 35 HD2 -0.05 -0.04 -0.18 -0.04 3.22 2.91 1nwbA1 ARG 35 HD3 -0.07 0.01 -0.19 -0.04 3.22 2.93 1nwbA1 ILE 36 H -0.09 0.22 0.22 -0.55 8.25 8.05 1nwbA1 ILE 36 HA -0.12 0.25 0.86 -0.75 4.18 4.42 1nwbA1 ILE 36 HB -0.26 -0.14 0.23 -0.04 1.89 1.68 1nwbA1 ILE 36 HG12 -0.04 0.05 -0.26 -0.04 1.49 1.20 1nwbA1 ILE 36 HG13 -0.22 0.01 -0.11 -0.04 1.21 0.85 1nwbA1 ILE 36 HG23 -0.73 -0.01 -0.23 -0.04 0.93 -0.08 1nwbA1 ILE 36 HD13 -0.10 0.00 -0.12 -0.04 0.88 0.63 1nwbA1 ARG 37 H -0.10 0.37 0.03 -0.55 8.46 8.22 1nwbA1 ARG 37 HA -0.12 -0.01 0.74 -0.75 4.34 4.20 1nwbA1 ARG 37 HB2 -0.05 0.01 -0.29 -0.04 1.90 1.52 1nwbA1 ARG 37 HB3 -0.05 0.07 -0.10 -0.04 1.80 1.68 1nwbA1 ARG 37 HG2 -0.08 -0.06 0.11 -0.04 1.67 1.59 1nwbA1 ARG 37 HG3 -0.07 -0.02 -0.10 -0.04 1.67 1.44 1nwbA1 ARG 37 HD2 -0.07 0.18 -0.11 -0.04 3.22 3.18 1nwbA1 ARG 37 HD3 -0.08 -0.05 -0.03 -0.04 3.22 3.02 1nwbA1 VAL 38 H -0.13 0.05 0.04 -0.55 8.24 7.65 1nwbA1 VAL 38 HA -0.03 0.03 0.39 -0.75 4.13 3.77 1nwbA1 VAL 38 HB -0.14 -0.03 0.06 -0.04 2.12 1.96 1nwbA1 VAL 38 HG13 -0.30 0.03 -0.14 -0.04 0.97 0.51 1nwbA1 VAL 38 HG23 -0.45 0.00 -0.03 -0.04 0.95 0.44 1nwbA1 VAL 39 H 0.00 0.18 0.10 -0.55 8.24 7.97 1nwbA1 VAL 39 HA -0.06 0.23 0.89 -0.75 4.13 4.44 1nwbA1 VAL 39 HB -0.12 -0.01 0.10 -0.04 2.12 2.04 1nwbA1 VAL 39 HG13 -0.15 0.03 -0.14 -0.04 0.97 0.67 1nwbA1 VAL 39 HG23 -0.05 0.07 -0.14 -0.04 0.95 0.79 1nwbA1 PRO 40 HA -0.09 0.01 0.51 -0.51 4.44 4.36 1nwbA1 PRO 40 HB2 -0.07 0.07 0.08 -0.04 2.28 2.32 1nwbA1 PRO 40 HB3 0.02 0.00 0.05 -0.04 2.02 2.05 1nwbA1 PRO 40 HG2 -0.05 0.04 0.13 -0.04 2.03 2.10 1nwbA1 PRO 40 HG3 -0.02 0.03 0.06 -0.04 2.03 2.06 1nwbA1 PRO 40 HD2 -0.07 0.10 0.16 -0.04 3.68 3.83 1nwbA1 PRO 40 HD3 -0.04 0.18 0.16 -0.04 3.65 3.90 1nwbA1 GLY 41 H -0.57 0.11 0.17 -0.55 8.43 7.59 1nwbA1 GLY 41 HA2 -0.24 0.13 0.57 -0.51 4.01 3.97 1nwbA1 GLY 41 HA3 -0.35 0.17 0.42 -0.51 4.01 3.74 1nwbA1 GLY 42 H -0.43 0.19 -0.04 -0.55 8.43 7.60 1nwbA1 GLY 42 HA2 -0.27 0.12 0.25 -0.51 4.01 3.60 1nwbA1 GLY 42 HA3 -0.15 0.09 0.52 -0.51 4.01 3.96 1nwbA1 CYS 43 H -0.03 0.21 0.14 -0.55 8.50 8.27 1nwbA1 CYS 43 HA 0.05 0.11 0.38 -0.75 4.58 4.37 1nwbA1 CYS 43 HB2 0.02 0.06 0.06 -0.04 2.97 3.07 1nwbA1 CYS 43 HB3 0.02 0.02 0.13 -0.04 2.97 3.09 1nwbA1 SER 44 H -0.03 -0.00 -0.28 -0.55 8.46 7.60 1nwbA1 SER 44 HA 0.00 0.07 0.37 -0.75 4.49 4.19 1nwbA1 SER 44 HB2 -0.03 -0.04 0.04 -0.04 3.95 3.88 1nwbA1 SER 44 HB3 0.02 0.05 0.02 -0.04 3.93 3.97 1nwbA1 GLY 45 H -0.05 -0.04 -0.31 -0.55 8.43 7.48 1nwbA1 GLY 45 HA2 0.12 0.06 0.35 -0.51 4.01 4.03 1nwbA1 GLY 45 HA3 0.06 0.20 0.74 -0.51 4.01 4.50 1nwbA1 PHE 46 H 0.36 0.21 0.12 -0.55 8.34 8.47 1nwbA1 PHE 46 HA -0.01 0.02 0.72 -0.75 4.62 4.60 1nwbA1 PHE 46 HB2 0.07 0.02 0.20 -0.04 3.15 3.41 1nwbA1 PHE 46 HB3 0.07 0.04 0.26 -0.04 3.06 3.40 1nwbA1 PHE 46 HD2 0.03 0.04 0.04 -0.04 7.28 7.34 1nwbA1 PHE 46 HE2 0.02 0.02 -0.07 -0.04 7.38 7.32 1nwbA1 PHE 46 HZ 0.02 0.02 -0.08 -0.04 7.32 7.24 1nwbA1 GLN 47 H -0.02 0.41 -0.49 -0.55 8.47 7.83 1nwbA1 GLN 47 HA -0.11 0.13 0.75 -0.75 4.36 4.37 1nwbA1 GLN 47 HB2 0.04 0.09 -0.09 -0.04 2.15 2.15 1nwbA1 GLN 47 HB3 -0.10 -0.00 -0.29 -0.04 2.02 1.58 1nwbA1 GLN 47 HG2 -0.00 -0.19 -0.21 -0.04 2.40 1.96 1nwbA1 GLN 47 HG3 0.02 0.01 -0.22 -0.04 2.39 2.16 1nwbA1 GLN 47 HE21 0.06 -0.00 0.09 -0.04 6.97 7.08 1nwbA1 GLN 47 HE22 0.06 0.13 0.17 -0.04 7.69 8.01 1nwbA1 TYR 48 H -0.62 0.12 0.10 -0.55 8.29 7.34 1nwbA1 TYR 48 HA -0.11 0.04 0.62 -0.75 4.56 4.35 1nwbA1 TYR 48 HB2 -0.01 0.17 -0.07 -0.04 3.06 3.10 1nwbA1 TYR 48 HB3 -0.06 -0.15 -0.06 -0.04 2.98 2.67 1nwbA1 TYR 48 HD2 0.07 0.07 -0.11 -0.04 7.15 7.14 1nwbA1 TYR 48 HE2 0.24 0.08 -0.07 -0.04 6.85 7.06 1nwbA1 ALA 49 H -0.08 0.12 0.17 -0.55 8.40 8.06 1nwbA1 ALA 49 HA 0.36 0.06 0.51 -0.75 4.34 4.52 1nwbA1 ALA 49 HB3 -0.19 0.03 0.06 -0.04 1.41 1.26 1nwbA1 MET 50 H 0.48 0.09 0.13 -0.55 8.47 8.62 1nwbA1 MET 50 HA 0.11 0.33 0.93 -0.75 4.52 5.13 1nwbA1 MET 50 HB2 -0.25 -0.03 0.04 -0.04 2.15 1.87 1nwbA1 MET 50 HB3 -0.07 0.00 0.05 -0.04 2.03 1.97 1nwbA1 MET 50 HG2 0.00 -0.02 -0.04 -0.04 2.63 2.52 1nwbA1 MET 50 HG3 0.17 0.13 -0.13 -0.04 2.56 2.69 1nwbA1 MET 50 HE3 -0.42 -0.02 -0.05 -0.04 2.10 1.57 1nwbA1 GLY 51 H 0.02 0.27 0.26 -0.55 8.43 8.44 1nwbA1 GLY 51 HA2 0.04 0.10 0.45 -0.51 4.01 4.09 1nwbA1 GLY 51 HA3 -0.12 0.06 0.28 -0.51 4.01 3.72 1nwbA1 PHE 52 H -0.75 0.19 0.13 -0.55 8.34 7.37 1nwbA1 PHE 52 HA -0.01 0.30 1.00 -0.75 4.62 5.15 1nwbA1 PHE 52 HB2 -0.00 0.04 0.01 -0.04 3.15 3.15 1nwbA1 PHE 52 HB3 -0.00 0.01 -0.02 -0.04 3.06 3.01 1nwbA1 PHE 52 HD2 0.01 -0.02 -0.02 -0.04 7.28 7.22 1nwbA1 PHE 52 HE2 0.02 0.01 0.02 -0.04 7.38 7.40 1nwbA1 PHE 52 HZ 0.02 0.01 0.02 -0.04 7.32 7.33 1nwbA1 ASP 53 H 0.05 0.52 0.35 -0.55 8.40 8.77 1nwbA1 ASP 53 HA -0.01 0.21 0.98 -0.75 4.63 5.06 1nwbA1 ASP 53 HB2 -0.04 0.01 -0.11 -0.04 2.71 2.53 1nwbA1 ASP 53 HB3 -0.01 0.10 -0.13 -0.04 2.70 2.62 1nwbA1 ASP 54 H 0.01 -0.08 0.18 -0.55 8.40 7.97 1nwbA1 ASP 54 HA 0.03 0.28 1.02 -0.75 4.63 5.20 1nwbA1 ASP 54 HB2 0.02 -0.08 0.10 -0.04 2.71 2.71 1nwbA1 ASP 54 HB3 0.02 0.01 -0.04 -0.04 2.70 2.65 1nwbA1 THR 55 H 0.00 -0.09 0.15 -0.55 8.28 7.80 1nwbA1 THR 55 HA 0.00 0.14 0.47 -0.75 4.39 4.25 1nwbA1 THR 55 HB -0.00 0.01 0.12 -0.04 4.32 4.40 1nwbA1 THR 55 HG23 -0.01 0.00 -0.11 -0.04 1.22 1.05 1nwbA1 VAL 56 H -0.00 0.23 0.18 -0.55 8.24 8.09 1nwbA1 VAL 56 HA -0.00 0.15 0.77 -0.75 4.13 4.28 1nwbA1 VAL 56 HB 0.00 -0.02 -0.01 -0.04 2.12 2.05 1nwbA1 VAL 56 HG13 0.00 -0.04 -0.07 -0.04 0.97 0.82 1nwbA1 VAL 56 HG23 0.01 0.02 -0.08 -0.04 0.95 0.86 1nwbA1 GLU 57 H -0.00 0.09 0.07 -0.55 8.60 8.20 1nwbA1 GLU 57 HA -0.01 0.19 0.54 -0.75 4.29 4.26 1nwbA1 GLU 57 HB2 -0.00 -0.04 -0.19 -0.04 2.09 1.81 1nwbA1 GLU 57 HB3 -0.01 0.03 0.00 -0.04 1.99 1.97 1nwbA1 GLU 57 HG2 -0.02 -0.03 -0.14 -0.04 2.34 2.11 1nwbA1 GLU 57 HG3 -0.02 -0.01 -0.10 -0.04 2.34 2.17 1nwbA1 GLU 58 H -0.01 0.16 0.04 -0.55 8.60 8.25 1nwbA1 GLU 58 HA -0.00 0.17 0.54 -0.75 4.29 4.24 1nwbA1 GLU 58 HB2 -0.01 -0.02 0.14 -0.04 2.09 2.16 1nwbA1 GLU 58 HB3 -0.00 0.03 0.22 -0.04 1.99 2.20 1nwbA1 GLU 58 HG2 -0.00 0.02 0.08 -0.04 2.34 2.39 1nwbA1 GLU 58 HG3 -0.00 0.02 0.04 -0.04 2.34 2.35 1nwbA1 GLY 59 H 0.00 0.33 -0.75 -0.55 8.43 7.47 1nwbA1 GLY 59 HA2 -0.00 0.05 0.25 -0.51 4.01 3.80 1nwbA1 GLY 59 HA3 0.01 0.22 0.86 -0.51 4.01 4.58 1nwbA1 ASP 60 H 0.01 0.20 0.10 -0.55 8.40 8.16 1nwbA1 ASP 60 HA 0.05 0.28 0.95 -0.75 4.63 5.15 1nwbA1 ASP 60 HB2 0.01 -0.16 -0.03 -0.04 2.71 2.48 1nwbA1 ASP 60 HB3 0.02 0.04 -0.17 -0.04 2.70 2.54 1nwbA1 HIS 61 H 0.15 0.44 0.15 -0.55 8.41 8.61 1nwbA1 HIS 61 HA 0.02 0.09 0.39 -0.75 4.63 4.37 1nwbA1 HIS 61 HB2 -0.23 0.09 0.21 -0.04 3.26 3.29 1nwbA1 HIS 61 HB3 -0.07 -0.01 0.03 -0.04 3.20 3.10 1nwbA1 HIS 61 HD2 -0.08 -0.01 -0.06 -0.04 6.97 6.78 1nwbA1 HIS 61 HE1 -0.03 0.01 -0.06 -0.04 7.75 7.64 1nwbA1 VAL 62 H 0.05 0.31 0.39 -0.55 8.24 8.44 1nwbA1 VAL 62 HA 0.13 0.25 0.83 -0.75 4.13 4.59 1nwbA1 VAL 62 HB 0.05 0.04 0.24 -0.04 2.12 2.41 1nwbA1 VAL 62 HG13 0.07 -0.01 0.11 -0.04 0.97 1.10 1nwbA1 VAL 62 HG23 0.05 0.03 0.02 -0.04 0.95 1.00 1nwbA1 PHE 63 H 0.32 0.59 0.27 -0.55 8.34 8.97 1nwbA1 PHE 63 HA 0.17 0.14 1.08 -0.75 4.62 5.25 1nwbA1 PHE 63 HB2 0.43 -0.03 -0.08 -0.04 3.15 3.42 1nwbA1 PHE 63 HB3 0.47 -0.05 0.04 -0.04 3.06 3.48 1nwbA1 PHE 63 HD2 0.24 -0.11 0.05 -0.04 7.28 7.42 1nwbA1 PHE 63 HE2 -0.06 -0.01 0.03 -0.04 7.38 7.30 1nwbA1 PHE 63 HZ -0.08 -0.11 0.11 -0.04 7.32 7.20 1nwbA1 GLU 64 H -0.02 0.13 0.21 -0.55 8.60 8.37 1nwbA1 GLU 64 HA 0.06 0.06 0.63 -0.75 4.29 4.28 1nwbA1 GLU 64 HB2 -0.10 -0.03 0.18 -0.04 2.09 2.10 1nwbA1 GLU 64 HB3 -0.02 0.05 0.12 -0.04 1.99 2.10 1nwbA1 GLU 64 HG2 0.02 0.00 0.04 -0.04 2.34 2.37 1nwbA1 GLU 64 HG3 0.04 -0.00 0.09 -0.04 2.34 2.43 1nwbA1 TYR 65 H 0.16 0.84 0.43 -0.55 8.29 9.16 1nwbA1 TYR 65 HA -0.15 0.21 0.88 -0.75 4.56 4.75 1nwbA1 TYR 65 HB2 -0.00 0.18 -0.05 -0.04 3.06 3.14 1nwbA1 TYR 65 HB3 -0.01 -0.15 0.07 -0.04 2.98 2.85 1nwbA1 TYR 65 HD2 -0.01 -0.02 -0.44 -0.04 7.15 6.65 1nwbA1 TYR 65 HE2 0.35 -0.04 -0.11 -0.04 6.85 7.02 1nwbA1 ASP 66 H 0.06 0.15 0.09 -0.55 8.40 8.15 1nwbA1 ASP 66 HA -0.01 0.09 0.43 -0.75 4.63 4.38 1nwbA1 ASP 66 HB2 -0.01 -0.02 0.18 -0.04 2.71 2.82 1nwbA1 ASP 66 HB3 0.03 0.02 0.23 -0.04 2.70 2.94 1nwbA1 GLY 67 H 0.02 0.66 0.41 -0.55 8.43 8.97 1nwbA1 GLY 67 HA2 0.01 0.00 0.33 -0.51 4.01 3.84 1nwbA1 GLY 67 HA3 0.02 0.08 0.52 -0.51 4.01 4.12 1nwbA1 VAL 68 H 0.07 0.19 -0.19 -0.55 8.24 7.75 1nwbA1 VAL 68 HA 0.02 0.17 0.58 -0.75 4.13 4.14 1nwbA1 VAL 68 HB 0.09 -0.17 -0.20 -0.04 2.12 1.80 1nwbA1 VAL 68 HG13 -0.02 0.03 0.06 -0.04 0.97 0.99 1nwbA1 VAL 68 HG23 0.04 0.05 -0.40 -0.04 0.95 0.60 1nwbA1 LYS 69 H -0.02 0.39 0.13 -0.55 8.42 8.37 1nwbA1 LYS 69 HA -0.00 0.10 0.86 -0.75 4.32 4.52 1nwbA1 LYS 69 HB2 -0.00 0.06 -0.03 -0.04 1.87 1.85 1nwbA1 LYS 69 HB3 -0.01 -0.00 -0.09 -0.04 1.79 1.65 1nwbA1 LYS 69 HG2 0.02 -0.00 -0.01 -0.04 1.46 1.43 1nwbA1 LYS 69 HG3 0.01 -0.02 -0.12 -0.04 1.46 1.29 1nwbA1 LYS 69 HD2 0.01 0.05 -0.06 -0.04 1.69 1.64 1nwbA1 LYS 69 HD3 0.01 -0.00 -0.06 -0.04 1.68 1.59 1nwbA1 LYS 69 HE2 0.02 -0.01 -0.04 -0.04 2.99 2.91 1nwbA1 LYS 69 HE3 0.01 0.01 -0.04 -0.04 2.99 2.93 1nwbA1 VAL 70 H -0.00 0.28 0.21 -0.55 8.24 8.18 1nwbA1 VAL 70 HA -0.15 0.05 0.89 -0.75 4.13 4.17 1nwbA1 VAL 70 HB -0.24 0.27 0.11 -0.04 2.12 2.22 1nwbA1 VAL 70 HG13 -0.01 -0.01 -0.01 -0.04 0.97 0.90 1nwbA1 VAL 70 HG23 -1.48 0.00 -0.21 -0.04 0.95 -0.77 1nwbA1 VAL 71 H -0.02 1.05 0.46 -0.55 8.24 9.18 1nwbA1 VAL 71 HA 0.09 0.38 0.71 -0.75 4.13 4.56 1nwbA1 VAL 71 HB 0.02 -0.08 -0.17 -0.04 2.12 1.84 1nwbA1 VAL 71 HG13 0.01 0.03 -0.43 -0.04 0.97 0.54 1nwbA1 VAL 71 HG23 -0.02 -0.02 -0.26 -0.04 0.95 0.61 1nwbA1 ILE 72 H -0.01 0.23 0.07 -0.55 8.25 7.99 1nwbA1 ILE 72 HA -0.15 -0.01 0.87 -0.75 4.18 4.13 1nwbA1 ILE 72 HB -0.47 0.01 0.04 -0.04 1.89 1.43 1nwbA1 ILE 72 HG12 -0.35 0.03 -0.15 -0.04 1.49 0.99 1nwbA1 ILE 72 HG13 -0.13 0.19 -0.14 -0.04 1.21 1.09 1nwbA1 ILE 72 HG23 -0.46 0.03 -0.23 -0.04 0.93 0.23 1nwbA1 ILE 72 HD13 0.22 0.02 -0.32 -0.04 0.88 0.77 1nwbA1 ASP 73 H -0.14 0.32 0.18 -0.55 8.40 8.21 1nwbA1 ASP 73 HA -0.05 0.12 0.40 -0.75 4.63 4.35 1nwbA1 ASP 73 HB2 -0.08 0.07 0.20 -0.04 2.71 2.86 1nwbA1 ASP 73 HB3 -0.00 -0.24 0.14 -0.04 2.70 2.56 1nwbA1 PRO 74 HA -0.11 0.17 0.58 -0.51 4.44 4.56 1nwbA1 PRO 74 HB2 0.05 0.06 0.03 -0.04 2.28 2.38 1nwbA1 PRO 74 HB3 0.03 0.11 0.14 -0.04 2.02 2.26 1nwbA1 PRO 74 HG2 0.15 0.04 0.08 -0.04 2.03 2.26 1nwbA1 PRO 74 HG3 0.05 0.14 0.10 -0.04 2.03 2.28 1nwbA1 PRO 74 HD2 0.05 0.04 0.25 -0.04 3.68 3.97 1nwbA1 PRO 74 HD3 0.01 0.16 0.24 -0.04 3.65 4.03 1nwbA1 PHE 75 H 0.19 0.06 -0.09 -0.55 8.34 7.94 1nwbA1 PHE 75 HA -0.03 0.23 0.64 -0.75 4.62 4.70 1nwbA1 PHE 75 HB2 -0.06 -0.06 0.10 -0.04 3.15 3.09 1nwbA1 PHE 75 HB3 -0.04 0.04 -0.09 -0.04 3.06 2.94 1nwbA1 PHE 75 HD2 -0.01 -0.04 -0.04 -0.04 7.28 7.15 1nwbA1 PHE 75 HE2 -0.01 0.01 -0.02 -0.04 7.38 7.33 1nwbA1 PHE 75 HZ -0.01 0.01 -0.01 -0.04 7.32 7.28 1nwbA1 SER 76 H -0.01 -0.04 -0.27 -0.55 8.46 7.59 1nwbA1 SER 76 HA 0.01 0.21 0.57 -0.75 4.49 4.53 1nwbA1 SER 76 HB2 -0.29 0.05 -0.11 -0.04 3.95 3.56 1nwbA1 SER 76 HB3 -0.14 -0.11 -0.04 -0.04 3.93 3.59 1nwbA1 MET 77 H -0.18 0.16 -0.47 -0.55 8.47 7.43 1nwbA1 MET 77 HA -0.57 0.03 0.26 -0.75 4.52 3.48 1nwbA1 MET 77 HB2 -0.33 0.03 0.16 -0.04 2.15 1.98 1nwbA1 MET 77 HB3 -0.43 0.02 -0.08 -0.04 2.03 1.50 1nwbA1 MET 77 HG2 -0.85 -0.06 -0.02 -0.04 2.63 1.66 1nwbA1 MET 77 HG3 -0.76 0.00 -0.03 -0.04 2.56 1.74 1nwbA1 MET 77 HE3 -1.16 -0.02 -0.04 -0.04 2.10 0.83 1nwbA1 PRO 78 HA -0.11 0.07 0.46 -0.51 4.44 4.36 1nwbA1 PRO 78 HB2 -0.12 0.03 0.05 -0.04 2.28 2.20 1nwbA1 PRO 78 HB3 -0.12 0.00 0.08 -0.04 2.02 1.94 1nwbA1 PRO 78 HG2 -0.12 0.12 -0.03 -0.04 2.03 1.96 1nwbA1 PRO 78 HG3 -0.18 0.07 0.07 -0.04 2.03 1.95 1nwbA1 PRO 78 HD2 -0.08 -0.02 -1.05 -0.04 3.68 2.49 1nwbA1 PRO 78 HD3 -0.19 0.25 -0.08 -0.04 3.65 3.59 1nwbA1 TYR 79 H 0.02 0.31 -1.16 -0.55 8.29 6.91 1nwbA1 TYR 79 HA 0.01 0.16 0.76 -0.75 4.56 4.74 1nwbA1 TYR 79 HB2 -0.05 -0.04 0.05 -0.04 3.06 2.98 1nwbA1 TYR 79 HB3 -0.00 -0.01 0.01 -0.04 2.98 2.93 1nwbA1 TYR 79 HD2 0.08 0.07 0.05 -0.04 7.15 7.31 1nwbA1 TYR 79 HE2 0.06 -0.00 0.01 -0.04 6.85 6.87 1nwbA1 VAL 80 H 0.00 0.33 -0.28 -0.55 8.24 7.75 1nwbA1 VAL 80 HA 0.29 0.11 0.49 -0.75 4.13 4.26 1nwbA1 VAL 80 HB 0.21 -0.06 0.07 -0.04 2.12 2.30 1nwbA1 VAL 80 HG13 0.20 -0.02 -0.32 -0.04 0.97 0.79 1nwbA1 VAL 80 HG23 -0.40 0.05 -0.10 -0.04 0.95 0.46 1nwbA1 ASN 81 H 0.07 0.14 -0.11 -0.55 8.53 8.09 1nwbA1 ASN 81 HA 0.22 0.08 0.48 -0.75 4.76 4.79 1nwbA1 ASN 81 HB2 0.01 0.00 0.13 -0.04 2.88 2.98 1nwbA1 ASN 81 HB3 0.04 0.01 0.15 -0.04 2.79 2.95 1nwbA1 ASN 81 HD21 -0.00 -0.01 0.02 -0.04 7.03 7.00 1nwbA1 ASN 81 HD22 0.02 -0.02 -0.01 -0.04 7.74 7.69 1nwbA1 GLY 82 H 0.33 0.55 0.47 -0.55 8.43 9.24 1nwbA1 GLY 82 HA2 0.06 -0.02 0.02 -0.51 4.01 3.57 1nwbA1 GLY 82 HA3 0.08 -0.06 0.31 -0.51 4.01 3.83 1nwbA1 ALA 83 H 0.38 0.22 -1.08 -0.55 8.40 7.38 1nwbA1 ALA 83 HA 0.14 0.12 0.47 -0.75 4.34 4.32 1nwbA1 ALA 83 HB3 0.33 -0.05 -0.13 -0.04 1.41 1.51 1nwbA1 GLU 84 H 0.11 0.47 0.31 -0.55 8.60 8.95 1nwbA1 GLU 84 HA -0.31 0.37 1.14 -0.75 4.29 4.74 1nwbA1 GLU 84 HB2 -0.07 0.04 0.01 -0.04 2.09 2.04 1nwbA1 GLU 84 HB3 -0.00 -0.01 0.18 -0.04 1.99 2.11 1nwbA1 GLU 84 HG2 -0.03 -0.15 -0.13 -0.04 2.34 2.00 1nwbA1 GLU 84 HG3 -0.10 -0.06 0.09 -0.04 2.34 2.23 1nwbA1 LEU 85 H -0.16 0.26 0.21 -0.55 8.37 8.13 1nwbA1 LEU 85 HA 0.13 0.19 1.20 -0.75 4.35 5.12 1nwbA1 LEU 85 HB2 0.33 0.06 0.01 -0.04 1.64 2.00 1nwbA1 LEU 85 HB3 0.54 0.01 0.02 -0.04 1.64 2.16 1nwbA1 LEU 85 HG 0.27 -0.14 0.11 -0.04 1.64 1.84 1nwbA1 LEU 85 HD13 0.35 0.03 -0.29 -0.04 0.93 0.98 1nwbA1 LEU 85 HD23 0.59 0.02 -0.08 -0.04 0.89 1.38 1nwbA1 ASP 86 H 0.08 0.45 0.19 -0.55 8.40 8.57 1nwbA1 ASP 86 HA 0.08 -0.04 0.89 -0.75 4.63 4.80 1nwbA1 ASP 86 HB2 0.03 0.01 0.01 -0.04 2.71 2.71 1nwbA1 ASP 86 HB3 0.03 0.01 0.10 -0.04 2.70 2.80 1nwbA1 TYR 87 H 0.23 0.06 0.16 -0.55 8.29 8.18 1nwbA1 TYR 87 HA 0.01 0.11 0.71 -0.75 4.56 4.64 1nwbA1 TYR 87 HB2 0.09 -0.06 0.13 -0.04 3.06 3.18 1nwbA1 TYR 87 HB3 0.05 -0.03 -0.00 -0.04 2.98 2.95 1nwbA1 TYR 87 HD2 0.08 -0.03 -0.06 -0.04 7.15 7.10 1nwbA1 TYR 87 HE2 0.22 -0.01 -0.05 -0.04 6.85 6.98 1nwbA1 VAL 88 H -0.31 0.21 0.12 -0.55 8.24 7.71 1nwbA1 VAL 88 HA -0.04 0.12 0.58 -0.75 4.13 4.03 1nwbA1 VAL 88 HB -0.21 -0.11 0.03 -0.04 2.12 1.79 1nwbA1 VAL 88 HG13 -0.08 0.00 -0.17 -0.04 0.97 0.68 1nwbA1 VAL 88 HG23 -0.06 0.03 -0.10 -0.04 0.95 0.78 1nwbA1 VAL 89 H -0.03 0.19 0.15 -0.55 8.24 8.00 1nwbA1 VAL 89 HA -0.02 0.35 1.13 -0.75 4.13 4.84 1nwbA1 VAL 89 HB 0.02 -0.07 0.13 -0.04 2.12 2.16 1nwbA1 VAL 89 HG13 0.03 0.06 -0.01 -0.04 0.97 1.00 1nwbA1 VAL 89 HG23 0.07 -0.03 -0.27 -0.04 0.95 0.68 1nwbA1 ASP 90 H -0.01 0.64 0.07 -0.55 8.40 8.56 1nwbA1 ASP 90 HA 0.03 0.14 0.47 -0.75 4.63 4.51 1nwbA1 ASP 90 HB2 -0.01 -0.05 -0.23 -0.04 2.71 2.38 1nwbA1 ASP 90 HB3 0.04 -0.09 0.08 -0.04 2.70 2.69 1nwbA1 PHE 91 H 0.17 0.11 0.09 -0.55 8.34 8.15 1nwbA1 PHE 91 HA -0.01 0.07 0.31 -0.75 4.62 4.23 1nwbA1 PHE 91 HB2 -0.03 0.00 -0.11 -0.04 3.15 2.97 1nwbA1 PHE 91 HB3 -0.03 0.04 -0.02 -0.04 3.06 3.01 1nwbA1 PHE 91 HD2 -0.01 0.02 0.05 -0.04 7.28 7.29 1nwbA1 PHE 91 HE2 -0.00 0.03 0.01 -0.04 7.38 7.38 1nwbA1 PHE 91 HZ -0.00 0.02 0.01 -0.04 7.32 7.31 1nwbA1 MET 92 H -0.21 0.09 0.13 -0.55 8.47 7.93 1nwbA1 MET 92 HA -0.12 0.19 0.69 -0.75 4.52 4.52 1nwbA1 MET 92 HB2 -0.39 -0.06 0.15 -0.04 2.15 1.80 1nwbA1 MET 92 HB3 -0.07 0.03 0.22 -0.04 2.03 2.17 1nwbA1 MET 92 HG2 -0.14 0.06 0.08 -0.04 2.63 2.60 1nwbA1 MET 92 HG3 -0.34 -0.04 -0.01 -0.04 2.56 2.13 1nwbA1 MET 92 HE3 -0.05 0.01 0.03 -0.04 2.10 2.05 1nwbA1 GLY 93 H 0.06 0.64 -0.58 -0.55 8.43 8.00 1nwbA1 GLY 93 HA2 0.06 0.06 0.41 -0.51 4.01 4.03 1nwbA1 GLY 93 HA3 0.06 -0.04 0.40 -0.51 4.01 3.92 1nwbA1 GLY 94 H -0.08 0.24 0.09 -0.55 8.43 8.13 1nwbA1 GLY 94 HA2 -0.11 -0.12 0.16 -0.51 4.01 3.42 1nwbA1 GLY 94 HA3 -0.22 0.44 0.52 -0.51 4.01 4.25 1nwbA1 GLY 95 H -0.52 0.30 0.12 -0.55 8.43 7.78 1nwbA1 GLY 95 HA2 -0.87 0.21 0.76 -0.51 4.01 3.61 1nwbA1 GLY 95 HA3 -0.39 0.02 0.26 -0.51 4.01 3.38 1nwbA1 PHE 96 H -0.18 0.24 0.09 -0.55 8.34 7.93 1nwbA1 PHE 96 HA -0.19 0.15 0.96 -0.75 4.62 4.78 1nwbA1 PHE 96 HB2 -0.07 0.00 0.01 -0.04 3.15 3.06 1nwbA1 PHE 96 HB3 -0.02 0.13 -0.23 -0.04 3.06 2.90 1nwbA1 PHE 96 HD2 0.08 0.02 -0.06 -0.04 7.28 7.29 1nwbA1 PHE 96 HE2 0.07 -0.00 -0.03 -0.04 7.38 7.37 1nwbA1 PHE 96 HZ 0.03 0.03 -0.06 -0.04 7.32 7.27 1nwbA1 THR 97 H 0.04 0.32 0.09 -0.55 8.28 8.18 1nwbA1 THR 97 HA 0.03 0.17 0.93 -0.75 4.39 4.76 1nwbA1 THR 97 HB -0.00 0.23 0.13 -0.04 4.32 4.63 1nwbA1 THR 97 HG23 0.02 -0.03 -0.11 -0.04 1.22 1.06 1nwbA1 ILE 98 H 0.04 0.29 0.20 -0.55 8.25 8.22 1nwbA1 ILE 98 HA 0.07 0.09 1.13 -0.75 4.18 4.72 1nwbA1 ILE 98 HB -0.07 -0.08 -0.17 -0.04 1.89 1.53 1nwbA1 ILE 98 HG12 0.18 0.14 0.03 -0.04 1.49 1.81 1nwbA1 ILE 98 HG13 0.21 -0.10 -0.02 -0.04 1.21 1.25 1nwbA1 ILE 98 HG23 0.08 -0.00 -0.05 -0.04 0.93 0.92 1nwbA1 ILE 98 HD13 0.32 -0.02 -0.07 -0.04 0.88 1.07 1nwbA1 ARG 99 H 0.07 0.65 0.36 -0.55 8.46 8.98 1nwbA1 ARG 99 HA 0.05 0.20 1.08 -0.75 4.34 4.92 1nwbA1 ARG 99 HB2 0.03 -0.04 0.06 -0.04 1.90 1.91 1nwbA1 ARG 99 HB3 0.03 0.03 -0.07 -0.04 1.80 1.74 1nwbA1 ARG 99 HG2 0.03 0.10 -0.02 -0.04 1.67 1.75 1nwbA1 ARG 99 HG3 0.03 -0.08 -0.21 -0.04 1.67 1.37 1nwbA1 ARG 99 HD2 0.01 -0.04 -0.06 -0.04 3.22 3.10 1nwbA1 ARG 99 HD3 0.02 0.01 -0.05 -0.04 3.22 3.16 1nwbA1 ASN 100 H 0.05 0.22 0.16 -0.55 8.53 8.40 1nwbA1 ASN 100 HA 0.06 0.25 1.06 -0.75 4.76 5.37 1nwbA1 ASN 100 HB2 0.08 0.02 -0.06 -0.04 2.88 2.88 1nwbA1 ASN 100 HB3 0.04 -0.04 0.12 -0.04 2.79 2.88 1nwbA1 ASN 100 HD21 0.02 -0.06 -0.04 -0.04 7.03 6.91 1nwbA1 ASN 100 HD22 0.01 0.03 -0.09 -0.04 7.74 7.65 1nwbA1 PRO 101 HA 0.02 0.13 0.34 -0.51 4.44 4.42 1nwbA1 PRO 101 HB2 0.01 0.03 0.06 -0.04 2.28 2.34 1nwbA1 PRO 101 HB3 0.01 0.01 0.02 -0.04 2.02 2.02 1nwbA1 PRO 101 HG2 0.02 0.08 0.05 -0.04 2.03 2.13 1nwbA1 PRO 101 HG3 0.01 0.05 0.03 -0.04 2.03 2.08 1nwbA1 PRO 101 HD2 0.04 0.15 0.14 -0.04 3.68 3.98 1nwbA1 PRO 101 HD3 0.04 0.18 0.15 -0.04 3.65 3.98