============================================================================= 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 -6.521 9.275 5.864 -99.200 -91.000 PHE 10 1.000 -2.135 6.572 -2.240 -99.200 -91.000 PHE 46 1.000 8.707 14.137 -1.860 -99.200 -91.000 TYR 48 0.840 4.674 9.541 -0.764 -99.200 -91.000 PHE 52 1.000 8.092 -6.949 3.317 -99.200 -91.000 HIS 61 0.900 -6.928 5.290 3.690 -99.200 -91.000 PHE 63 1.000 -8.109 3.343 0.206 -99.200 -91.000 TYR 65 0.840 -3.826 -1.220 -1.747 -99.200 -91.000 PHE 75 1.000 2.542 16.216 9.383 -99.200 -91.000 TYR 79 0.840 4.832 15.697 1.114 -99.200 -91.000 TYR 87 0.840 7.751 -1.881 -9.268 -99.200 -91.000 PHE 91 1.000 20.149 3.654 -5.198 -99.200 -91.000 PHE 96 1.000 12.189 3.024 -4.230 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nwbA8 MET 1 H 0.00 0.00 -0.01 -0.55 8.47 7.91 1nwbA8 MET 1 HA 0.00 -0.02 0.17 -0.75 4.52 3.92 1nwbA8 MET 1 HB2 0.00 -0.03 0.08 -0.04 2.15 2.16 1nwbA8 MET 1 HB3 0.00 -0.01 0.17 -0.04 2.03 2.15 1nwbA8 MET 1 HG2 0.00 0.01 0.03 -0.04 2.63 2.63 1nwbA8 MET 1 HG3 0.00 -0.01 0.04 -0.04 2.56 2.55 1nwbA8 MET 1 HE3 0.00 -0.00 0.01 -0.04 2.10 2.07 1nwbA8 GLN 2 H 0.00 0.13 0.08 -0.55 8.47 8.14 1nwbA8 GLN 2 HA 0.00 0.24 0.95 -0.75 4.36 4.80 1nwbA8 GLN 2 HB2 -0.00 -0.01 0.08 -0.04 2.15 2.18 1nwbA8 GLN 2 HB3 -0.00 -0.03 0.18 -0.04 2.02 2.12 1nwbA8 GLN 2 HG2 0.00 0.02 -0.21 -0.04 2.40 2.18 1nwbA8 GLN 2 HG3 0.00 0.01 -0.01 -0.04 2.39 2.34 1nwbA8 GLN 2 HE21 0.00 0.03 -0.01 -0.04 6.97 6.96 1nwbA8 GLN 2 HE22 0.00 -0.00 0.02 -0.04 7.69 7.67 1nwbA8 GLU 3 H -0.00 0.08 0.12 -0.55 8.60 8.26 1nwbA8 GLU 3 HA 0.00 0.11 0.44 -0.75 4.29 4.09 1nwbA8 GLU 3 HB2 -0.00 -0.01 0.11 -0.04 2.09 2.15 1nwbA8 GLU 3 HB3 -0.01 0.02 -0.10 -0.04 1.99 1.86 1nwbA8 GLU 3 HG2 -0.00 0.03 0.00 -0.04 2.34 2.33 1nwbA8 GLU 3 HG3 -0.00 -0.08 0.07 -0.04 2.34 2.29 1nwbA8 GLN 4 H 0.00 0.12 0.10 -0.55 8.47 8.15 1nwbA8 GLN 4 HA 0.00 0.07 0.49 -0.75 4.36 4.17 1nwbA8 GLN 4 HB2 0.01 -0.01 0.15 -0.04 2.15 2.26 1nwbA8 GLN 4 HB3 0.01 -0.03 0.17 -0.04 2.02 2.13 1nwbA8 GLN 4 HG2 0.02 0.12 -0.07 -0.04 2.40 2.43 1nwbA8 GLN 4 HG3 0.01 -0.01 0.05 -0.04 2.39 2.40 1nwbA8 GLN 4 HE21 0.02 0.00 0.01 -0.04 6.97 6.96 1nwbA8 GLN 4 HE22 0.02 -0.02 0.02 -0.04 7.69 7.67 1nwbA8 ALA 5 H -0.01 0.17 0.27 -0.55 8.40 8.29 1nwbA8 ALA 5 HA -0.04 0.08 0.47 -0.75 4.34 4.10 1nwbA8 ALA 5 HB3 -0.03 0.02 0.07 -0.04 1.41 1.43 1nwbA8 GLN 6 H -0.12 0.17 0.06 -0.55 8.47 8.04 1nwbA8 GLN 6 HA -0.10 0.03 0.38 -0.75 4.36 3.91 1nwbA8 GLN 6 HB2 0.06 -0.01 -0.03 -0.04 2.15 2.12 1nwbA8 GLN 6 HB3 -0.02 0.25 -0.39 -0.04 2.02 1.82 1nwbA8 GLN 6 HG2 -0.29 0.01 -0.17 -0.04 2.40 1.91 1nwbA8 GLN 6 HG3 -1.30 -0.09 -0.25 -0.04 2.39 0.71 1nwbA8 GLN 6 HE21 0.12 0.11 -0.27 -0.04 6.97 6.89 1nwbA8 GLN 6 HE22 0.05 0.13 -0.32 -0.04 7.69 7.52 1nwbA8 GLN 7 H -0.22 0.21 0.03 -0.55 8.47 7.94 1nwbA8 GLN 7 HA -0.85 0.20 1.00 -0.75 4.36 3.96 1nwbA8 GLN 7 HB2 -0.17 -0.06 -0.01 -0.04 2.15 1.87 1nwbA8 GLN 7 HB3 -0.17 -0.01 0.16 -0.04 2.02 1.96 1nwbA8 GLN 7 HG2 -0.47 0.10 -0.06 -0.04 2.40 1.92 1nwbA8 GLN 7 HG3 -0.25 0.14 0.06 -0.04 2.39 2.29 1nwbA8 GLN 7 HE21 0.04 0.03 -0.04 -0.04 6.97 6.96 1nwbA8 GLN 7 HE22 0.10 -0.02 0.01 -0.04 7.69 7.74 1nwbA8 PHE 8 H -2.96 0.13 -0.03 -0.55 8.34 4.94 1nwbA8 PHE 8 HA -0.25 0.13 0.63 -0.75 4.62 4.37 1nwbA8 PHE 8 HB2 -0.13 0.03 -0.12 -0.04 3.15 2.89 1nwbA8 PHE 8 HB3 -0.08 0.03 0.01 -0.04 3.06 2.98 1nwbA8 PHE 8 HD2 -0.10 0.03 -0.25 -0.04 7.28 6.92 1nwbA8 PHE 8 HE2 -0.03 0.01 -0.22 -0.04 7.38 7.10 1nwbA8 PHE 8 HZ -0.02 0.05 -0.14 -0.04 7.32 7.16 1nwbA8 ILE 9 H 0.17 0.11 0.14 -0.55 8.25 8.13 1nwbA8 ILE 9 HA 0.35 0.14 0.67 -0.75 4.18 4.59 1nwbA8 ILE 9 HB 0.13 -0.05 0.23 -0.04 1.89 2.16 1nwbA8 ILE 9 HG12 0.09 0.00 0.04 -0.04 1.49 1.58 1nwbA8 ILE 9 HG13 0.13 0.04 0.02 -0.04 1.21 1.36 1nwbA8 ILE 9 HG23 0.14 -0.01 -0.03 -0.04 0.93 0.99 1nwbA8 ILE 9 HD13 0.09 0.01 -0.16 -0.04 0.88 0.78 1nwbA8 PHE 10 H 0.66 0.34 0.24 -0.55 8.34 9.03 1nwbA8 PHE 10 HA 0.17 0.14 0.62 -0.75 4.62 4.79 1nwbA8 PHE 10 HB2 0.41 -0.00 -0.44 -0.04 3.15 3.07 1nwbA8 PHE 10 HB3 0.57 -0.01 -0.15 -0.04 3.06 3.44 1nwbA8 PHE 10 HD2 0.16 0.06 -0.05 -0.04 7.28 7.41 1nwbA8 PHE 10 HE2 0.03 -0.06 -0.15 -0.04 7.38 7.16 1nwbA8 PHE 10 HZ -0.06 -0.07 -0.07 -0.04 7.32 7.07 1nwbA8 LYS 11 H -0.73 0.54 0.19 -0.55 8.42 7.87 1nwbA8 LYS 11 HA -0.38 0.14 0.84 -0.75 4.32 4.17 1nwbA8 LYS 11 HB2 -0.19 0.10 -0.02 -0.04 1.87 1.72 1nwbA8 LYS 11 HB3 -0.22 -0.04 -0.03 -0.04 1.79 1.46 1nwbA8 LYS 11 HG2 -0.14 -0.02 -0.01 -0.04 1.46 1.25 1nwbA8 LYS 11 HG3 -0.11 0.23 -0.40 -0.04 1.46 1.14 1nwbA8 LYS 11 HD2 -0.06 0.01 -0.09 -0.04 1.69 1.51 1nwbA8 LYS 11 HD3 -0.02 -0.01 -0.08 -0.04 1.68 1.53 1nwbA8 LYS 11 HE2 0.08 -0.07 -0.28 -0.04 2.99 2.68 1nwbA8 LYS 11 HE3 -0.00 0.09 -0.21 -0.04 2.99 2.82 1nwbA8 VAL 12 H -0.39 0.25 0.14 -0.55 8.24 7.70 1nwbA8 VAL 12 HA -0.26 0.10 0.99 -0.75 4.13 4.21 1nwbA8 VAL 12 HB -0.13 -0.00 -0.16 -0.04 2.12 1.79 1nwbA8 VAL 12 HG13 -0.25 0.04 -0.13 -0.04 0.97 0.59 1nwbA8 VAL 12 HG23 0.08 0.05 0.05 -0.04 0.95 1.09 1nwbA8 THR 13 H -0.08 0.37 0.14 -0.55 8.28 8.16 1nwbA8 THR 13 HA -0.09 0.11 0.41 -0.75 4.39 4.07 1nwbA8 THR 13 HB -0.02 -0.02 0.17 -0.04 4.32 4.41 1nwbA8 THR 13 HG23 -0.03 0.12 -0.06 -0.04 1.22 1.21 1nwbA8 ASP 14 H -0.07 0.20 0.22 -0.55 8.40 8.21 1nwbA8 ASP 14 HA -0.10 0.14 0.45 -0.75 4.63 4.37 1nwbA8 ASP 14 HB2 -0.06 0.01 0.21 -0.04 2.71 2.83 1nwbA8 ASP 14 HB3 -0.06 0.05 -0.02 -0.04 2.70 2.63 1nwbA8 LYS 15 H -0.04 0.08 -0.13 -0.55 8.42 7.77 1nwbA8 LYS 15 HA -0.11 0.12 0.38 -0.75 4.32 3.95 1nwbA8 LYS 15 HB2 -0.05 -0.03 0.12 -0.04 1.87 1.86 1nwbA8 LYS 15 HB3 -0.05 0.02 -0.00 -0.04 1.79 1.72 1nwbA8 LYS 15 HG2 -0.39 0.03 0.00 -0.04 1.46 1.07 1nwbA8 LYS 15 HG3 -0.15 0.00 0.01 -0.04 1.46 1.28 1nwbA8 LYS 15 HD2 -0.06 -0.01 0.01 -0.04 1.69 1.58 1nwbA8 LYS 15 HD3 -0.25 0.04 -0.06 -0.04 1.68 1.38 1nwbA8 LYS 15 HE2 -0.28 0.02 -0.06 -0.04 2.99 2.63 1nwbA8 LYS 15 HE3 -0.14 -0.01 -0.03 -0.04 2.99 2.77 1nwbA8 ALA 16 H 0.03 0.01 -0.32 -0.55 8.40 7.58 1nwbA8 ALA 16 HA 0.23 0.12 0.37 -0.75 4.34 4.30 1nwbA8 ALA 16 HB3 0.10 0.04 0.06 -0.04 1.41 1.57 1nwbA8 VAL 17 H -0.02 0.55 -0.19 -0.55 8.24 8.03 1nwbA8 VAL 17 HA 0.16 0.07 0.43 -0.75 4.13 4.04 1nwbA8 VAL 17 HB -0.12 0.12 0.15 -0.04 2.12 2.22 1nwbA8 VAL 17 HG13 -0.04 -0.02 -0.07 -0.04 0.97 0.80 1nwbA8 VAL 17 HG23 -0.33 -0.01 -0.00 -0.04 0.95 0.56 1nwbA8 GLU 18 H -0.02 1.03 0.16 -0.55 8.60 9.22 1nwbA8 GLU 18 HA -0.00 -0.00 0.43 -0.75 4.29 3.96 1nwbA8 GLU 18 HB2 -0.04 0.16 0.15 -0.04 2.09 2.31 1nwbA8 GLU 18 HB3 -0.06 0.02 -0.00 -0.04 1.99 1.90 1nwbA8 GLU 18 HG2 -0.02 -0.06 0.14 -0.04 2.34 2.36 1nwbA8 GLU 18 HG3 -0.03 0.00 0.06 -0.04 2.34 2.33 1nwbA8 GLU 19 H 0.02 0.36 -0.78 -0.55 8.60 7.65 1nwbA8 GLU 19 HA -0.01 -0.01 0.41 -0.75 4.29 3.93 1nwbA8 GLU 19 HB2 -0.06 -0.06 0.09 -0.04 2.09 2.02 1nwbA8 GLU 19 HB3 0.17 0.17 0.22 -0.04 1.99 2.50 1nwbA8 GLU 19 HG2 0.51 0.02 0.04 -0.04 2.34 2.87 1nwbA8 GLU 19 HG3 0.23 -0.02 -0.21 -0.04 2.34 2.29 1nwbA8 ILE 20 H 0.08 0.66 -0.37 -0.55 8.25 8.07 1nwbA8 ILE 20 HA 0.08 0.09 0.65 -0.75 4.18 4.25 1nwbA8 ILE 20 HB 0.10 0.07 0.09 -0.04 1.89 2.11 1nwbA8 ILE 20 HG12 0.16 0.20 0.31 -0.04 1.49 2.11 1nwbA8 ILE 20 HG13 0.16 -0.10 0.02 -0.04 1.21 1.25 1nwbA8 ILE 20 HG23 0.08 -0.03 -0.05 -0.04 0.93 0.89 1nwbA8 ILE 20 HD13 0.16 -0.05 -0.14 -0.04 0.88 0.81 1nwbA8 LYS 21 H 0.03 0.31 0.00 -0.55 8.42 8.21 1nwbA8 LYS 21 HA -0.01 0.07 0.48 -0.75 4.32 4.11 1nwbA8 LYS 21 HB2 -0.00 0.09 0.18 -0.04 1.87 2.10 1nwbA8 LYS 21 HB3 -0.01 0.01 0.07 -0.04 1.79 1.83 1nwbA8 LYS 21 HG2 0.02 0.04 -0.00 -0.04 1.46 1.47 1nwbA8 LYS 21 HG3 0.03 0.03 0.02 -0.04 1.46 1.50 1nwbA8 LYS 21 HD2 0.00 -0.02 0.03 -0.04 1.69 1.67 1nwbA8 LYS 21 HD3 0.02 0.21 0.01 -0.04 1.68 1.88 1nwbA8 LYS 21 HE2 0.00 -0.06 -0.04 -0.04 2.99 2.85 1nwbA8 LYS 21 HE3 -0.00 -0.03 0.07 -0.04 2.99 2.98 1nwbA8 LYS 22 H -0.00 0.57 -0.14 -0.55 8.42 8.28 1nwbA8 LYS 22 HA -0.02 0.04 0.37 -0.75 4.32 3.95 1nwbA8 LYS 22 HB2 -0.01 -0.03 0.07 -0.04 1.87 1.86 1nwbA8 LYS 22 HB3 -0.02 0.08 0.11 -0.04 1.79 1.91 1nwbA8 LYS 22 HG2 0.01 -0.04 0.07 -0.04 1.46 1.45 1nwbA8 LYS 22 HG3 0.02 0.11 -0.17 -0.04 1.46 1.38 1nwbA8 LYS 22 HD2 0.02 -0.05 -0.04 -0.04 1.69 1.58 1nwbA8 LYS 22 HD3 0.07 0.01 -0.06 -0.04 1.68 1.67 1nwbA8 LYS 22 HE2 0.01 0.02 -0.62 -0.04 2.99 2.36 1nwbA8 LYS 22 HE3 0.00 -0.04 -0.09 -0.04 2.99 2.82 1nwbA8 VAL 23 H -0.02 0.17 -0.78 -0.55 8.24 7.06 1nwbA8 VAL 23 HA -0.09 0.13 0.67 -0.75 4.13 4.08 1nwbA8 VAL 23 HB -0.03 0.11 0.20 -0.04 2.12 2.36 1nwbA8 VAL 23 HG13 -0.49 -0.03 -0.09 -0.04 0.97 0.33 1nwbA8 VAL 23 HG23 0.06 -0.02 -0.01 -0.04 0.95 0.95 1nwbA8 ALA 24 H -0.08 0.52 0.08 -0.55 8.40 8.37 1nwbA8 ALA 24 HA -0.19 0.04 0.55 -0.75 4.34 3.99 1nwbA8 ALA 24 HB3 -0.05 0.04 0.11 -0.04 1.41 1.47 1nwbA8 GLN 25 H -0.05 1.13 0.19 -0.55 8.47 9.19 1nwbA8 GLN 25 HA -0.04 0.04 0.41 -0.75 4.36 4.02 1nwbA8 GLN 25 HB2 -0.02 -0.04 0.06 -0.04 2.15 2.10 1nwbA8 GLN 25 HB3 -0.02 -0.02 0.11 -0.04 2.02 2.04 1nwbA8 GLN 25 HG2 -0.02 -0.11 -0.14 -0.04 2.40 2.09 1nwbA8 GLN 25 HG3 -0.04 -0.04 0.03 -0.04 2.39 2.30 1nwbA8 GLN 25 HE21 -0.01 -0.03 -0.04 -0.04 6.97 6.85 1nwbA8 GLN 25 HE22 -0.02 -0.04 -0.04 -0.04 7.69 7.55 1nwbA8 GLU 26 H -0.08 0.15 -0.87 -0.55 8.60 7.27 1nwbA8 GLU 26 HA -0.04 0.08 0.54 -0.75 4.29 4.12 1nwbA8 GLU 26 HB2 -0.05 0.33 0.18 -0.04 2.09 2.51 1nwbA8 GLU 26 HB3 -0.07 0.03 0.01 -0.04 1.99 1.92 1nwbA8 GLU 26 HG2 -0.02 -0.03 0.14 -0.04 2.34 2.38 1nwbA8 GLU 26 HG3 -0.02 -0.01 0.06 -0.04 2.34 2.33 1nwbA8 ASN 27 H -0.10 0.35 -0.41 -0.55 8.53 7.83 1nwbA8 ASN 27 HA -0.06 0.18 0.91 -0.75 4.76 5.04 1nwbA8 ASN 27 HB2 -0.18 0.02 0.16 -0.04 2.88 2.84 1nwbA8 ASN 27 HB3 -0.08 -0.07 0.13 -0.04 2.79 2.72 1nwbA8 ASN 27 HD21 -0.54 0.23 0.07 -0.04 7.03 6.74 1nwbA8 ASN 27 HD22 -0.54 -0.12 -0.00 -0.04 7.74 7.03 1nwbA8 ASN 28 H -0.05 0.16 -0.34 -0.55 8.53 7.76 1nwbA8 ASN 28 HA -0.03 0.03 0.27 -0.75 4.76 4.29 1nwbA8 ASN 28 HB2 -0.02 -0.02 -0.37 -0.04 2.88 2.43 1nwbA8 ASN 28 HB3 -0.02 0.04 0.23 -0.04 2.79 3.00 1nwbA8 ASN 28 HD21 -0.01 0.02 -0.04 -0.04 7.03 6.95 1nwbA8 ASN 28 HD22 -0.01 -0.05 0.00 -0.04 7.74 7.64 1nwbA8 ILE 29 H -0.05 0.61 -0.13 -0.55 8.25 8.13 1nwbA8 ILE 29 HA -0.02 0.15 0.78 -0.75 4.18 4.34 1nwbA8 ILE 29 HB -0.07 -0.03 0.08 -0.04 1.89 1.83 1nwbA8 ILE 29 HG12 -0.01 -0.00 -0.09 -0.04 1.49 1.35 1nwbA8 ILE 29 HG13 -0.05 0.22 -0.34 -0.04 1.21 1.00 1nwbA8 ILE 29 HG23 -0.01 -0.01 -0.26 -0.04 0.93 0.61 1nwbA8 ILE 29 HD13 -0.06 -0.01 -0.04 -0.04 0.88 0.73 1nwbA8 GLU 30 H -0.01 0.18 0.11 -0.55 8.60 8.34 1nwbA8 GLU 30 HA -0.01 0.24 0.88 -0.75 4.29 4.65 1nwbA8 GLU 30 HB2 -0.00 0.02 0.03 -0.04 2.09 2.10 1nwbA8 GLU 30 HB3 0.00 -0.01 0.07 -0.04 1.99 2.02 1nwbA8 GLU 30 HG2 -0.00 0.01 0.10 -0.04 2.34 2.41 1nwbA8 GLU 30 HG3 -0.01 0.03 -0.07 -0.04 2.34 2.26 1nwbA8 ASN 31 H -0.00 0.01 -0.26 -0.55 8.53 7.73 1nwbA8 ASN 31 HA 0.01 0.21 0.66 -0.75 4.76 4.89 1nwbA8 ASN 31 HB2 0.00 0.02 -0.21 -0.04 2.88 2.65 1nwbA8 ASN 31 HB3 0.01 -0.02 0.13 -0.04 2.79 2.86 1nwbA8 ASN 31 HD21 0.01 -0.02 -0.00 -0.04 7.03 6.98 1nwbA8 ASN 31 HD22 0.00 -0.03 -0.07 -0.04 7.74 7.60 1nwbA8 PRO 32 HA 0.03 0.12 0.54 -0.51 4.44 4.62 1nwbA8 PRO 32 HB2 0.03 0.02 -0.08 -0.04 2.28 2.21 1nwbA8 PRO 32 HB3 -0.01 0.04 0.02 -0.04 2.02 2.03 1nwbA8 PRO 32 HG2 0.02 -0.01 0.01 -0.04 2.03 2.01 1nwbA8 PRO 32 HG3 -0.01 0.08 -0.04 -0.04 2.03 2.03 1nwbA8 PRO 32 HD2 0.01 0.12 0.09 -0.04 3.68 3.86 1nwbA8 PRO 32 HD3 -0.00 0.11 -0.30 -0.04 3.65 3.41 1nwbA8 ILE 33 H 0.07 0.20 0.16 -0.55 8.25 8.13 1nwbA8 ILE 33 HA -0.03 0.39 0.85 -0.75 4.18 4.64 1nwbA8 ILE 33 HB 0.02 0.13 0.15 -0.04 1.89 2.15 1nwbA8 ILE 33 HG12 -0.01 -0.06 -0.20 -0.04 1.49 1.17 1nwbA8 ILE 33 HG13 0.00 0.03 -0.75 -0.04 1.21 0.45 1nwbA8 ILE 33 HG23 -0.02 -0.00 -0.29 -0.04 0.93 0.57 1nwbA8 ILE 33 HD13 0.01 0.01 -0.09 -0.04 0.88 0.76 1nwbA8 LEU 34 H -0.07 0.51 0.26 -0.55 8.37 8.53 1nwbA8 LEU 34 HA 0.05 0.42 0.94 -0.75 4.35 5.00 1nwbA8 LEU 34 HB2 0.03 0.00 0.07 -0.04 1.64 1.70 1nwbA8 LEU 34 HB3 0.00 -0.02 0.05 -0.04 1.64 1.63 1nwbA8 LEU 34 HG 0.13 0.04 -0.02 -0.04 1.64 1.75 1nwbA8 LEU 34 HD13 0.09 -0.01 0.08 -0.04 0.93 1.04 1nwbA8 LEU 34 HD23 0.17 0.06 -0.20 -0.04 0.89 0.88 1nwbA8 ARG 35 H 0.01 0.35 0.31 -0.55 8.46 8.58 1nwbA8 ARG 35 HA -0.00 0.31 1.02 -0.75 4.34 4.91 1nwbA8 ARG 35 HB2 0.01 -0.06 -0.17 -0.04 1.90 1.64 1nwbA8 ARG 35 HB3 -0.01 -0.00 -0.12 -0.04 1.80 1.62 1nwbA8 ARG 35 HG2 -0.03 0.09 0.02 -0.04 1.67 1.71 1nwbA8 ARG 35 HG3 -0.00 0.02 -0.18 -0.04 1.67 1.46 1nwbA8 ARG 35 HD2 -0.02 -0.02 -0.22 -0.04 3.22 2.91 1nwbA8 ARG 35 HD3 -0.02 -0.04 -0.18 -0.04 3.22 2.95 1nwbA8 ILE 36 H 0.03 0.33 0.25 -0.55 8.25 8.31 1nwbA8 ILE 36 HA 0.11 0.24 0.89 -0.75 4.18 4.67 1nwbA8 ILE 36 HB -0.06 -0.01 0.23 -0.04 1.89 2.02 1nwbA8 ILE 36 HG12 0.05 -0.03 -0.08 -0.04 1.49 1.38 1nwbA8 ILE 36 HG13 0.14 0.07 -0.08 -0.04 1.21 1.30 1nwbA8 ILE 36 HG23 -0.18 -0.02 -0.15 -0.04 0.93 0.54 1nwbA8 ILE 36 HD13 0.16 0.01 -0.19 -0.04 0.88 0.82 1nwbA8 ARG 37 H 0.15 0.42 0.13 -0.55 8.46 8.61 1nwbA8 ARG 37 HA 0.09 0.11 0.96 -0.75 4.34 4.74 1nwbA8 ARG 37 HB2 -0.00 0.00 -0.19 -0.04 1.90 1.67 1nwbA8 ARG 37 HB3 -0.05 0.07 -0.14 -0.04 1.80 1.64 1nwbA8 ARG 37 HG2 -0.01 -0.10 0.12 -0.04 1.67 1.64 1nwbA8 ARG 37 HG3 -0.02 -0.02 -0.07 -0.04 1.67 1.52 1nwbA8 ARG 37 HD2 -0.10 0.13 -0.08 -0.04 3.22 3.13 1nwbA8 ARG 37 HD3 -0.08 -0.01 0.05 -0.04 3.22 3.14 1nwbA8 VAL 38 H -0.13 0.11 0.12 -0.55 8.24 7.80 1nwbA8 VAL 38 HA -1.02 0.15 0.72 -0.75 4.13 3.22 1nwbA8 VAL 38 HB -0.38 0.01 0.01 -0.04 2.12 1.72 1nwbA8 VAL 38 HG13 -0.96 0.01 -0.08 -0.04 0.97 -0.10 1nwbA8 VAL 38 HG23 -0.17 -0.00 -0.10 -0.04 0.95 0.64 1nwbA8 VAL 39 H -0.68 0.28 0.06 -0.55 8.24 7.35 1nwbA8 VAL 39 HA -0.30 0.10 0.58 -0.75 4.13 3.76 1nwbA8 VAL 39 HB -0.20 0.10 -0.14 -0.04 2.12 1.83 1nwbA8 VAL 39 HG13 -0.19 0.03 0.09 -0.04 0.97 0.86 1nwbA8 VAL 39 HG23 -0.17 0.04 -0.01 -0.04 0.95 0.77 1nwbA8 PRO 40 HA -0.37 0.07 0.61 -0.51 4.44 4.23 1nwbA8 PRO 40 HB2 -0.08 0.01 -0.03 -0.04 2.28 2.14 1nwbA8 PRO 40 HB3 -0.17 0.01 0.08 -0.04 2.02 1.89 1nwbA8 PRO 40 HG2 -0.10 0.06 0.00 -0.04 2.03 1.95 1nwbA8 PRO 40 HG3 -0.12 0.05 0.02 -0.04 2.03 1.94 1nwbA8 PRO 40 HD2 -0.20 0.14 0.17 -0.04 3.68 3.75 1nwbA8 PRO 40 HD3 -0.33 0.11 0.05 -0.04 3.65 3.44 1nwbA8 GLY 41 H -0.08 -0.07 0.12 -0.55 8.43 7.86 1nwbA8 GLY 41 HA2 -0.10 0.26 0.85 -0.51 4.01 4.51 1nwbA8 GLY 41 HA3 -0.10 -0.02 0.35 -0.51 4.01 3.73 1nwbA8 GLY 42 H -0.02 0.04 0.08 -0.55 8.43 7.99 1nwbA8 GLY 42 HA2 0.02 0.07 0.37 -0.51 4.01 3.96 1nwbA8 GLY 42 HA3 -0.00 0.27 0.80 -0.51 4.01 4.56 1nwbA8 CYS 43 H -0.03 0.25 -0.25 -0.55 8.50 7.92 1nwbA8 CYS 43 HA 0.01 0.19 0.56 -0.75 4.58 4.58 1nwbA8 CYS 43 HB2 0.02 0.03 0.10 -0.04 2.97 3.07 1nwbA8 CYS 43 HB3 0.04 -0.00 -0.03 -0.04 2.97 2.93 1nwbA8 SER 44 H -0.08 -0.03 -0.07 -0.55 8.46 7.73 1nwbA8 SER 44 HA -0.05 0.14 0.51 -0.75 4.49 4.34 1nwbA8 SER 44 HB2 -0.14 -0.06 0.10 -0.04 3.95 3.80 1nwbA8 SER 44 HB3 -0.15 0.10 -0.07 -0.04 3.93 3.77 1nwbA8 GLY 45 H -0.03 -0.24 -0.13 -0.55 8.43 7.48 1nwbA8 GLY 45 HA2 0.04 0.08 0.22 -0.51 4.01 3.84 1nwbA8 GLY 45 HA3 0.03 0.32 0.79 -0.51 4.01 4.63 1nwbA8 PHE 46 H 0.20 0.22 0.14 -0.55 8.34 8.35 1nwbA8 PHE 46 HA -0.03 0.03 0.71 -0.75 4.62 4.59 1nwbA8 PHE 46 HB2 0.03 -0.04 0.16 -0.04 3.15 3.25 1nwbA8 PHE 46 HB3 0.06 0.06 0.24 -0.04 3.06 3.38 1nwbA8 PHE 46 HD2 0.05 -0.02 -0.12 -0.04 7.28 7.15 1nwbA8 PHE 46 HE2 -0.09 0.02 -0.06 -0.04 7.38 7.21 1nwbA8 PHE 46 HZ -0.56 0.01 -0.05 -0.04 7.32 6.67 1nwbA8 GLN 47 H -0.18 0.43 0.24 -0.55 8.47 8.41 1nwbA8 GLN 47 HA 0.28 0.12 0.68 -0.75 4.36 4.69 1nwbA8 GLN 47 HB2 0.15 0.01 -0.35 -0.04 2.15 1.92 1nwbA8 GLN 47 HB3 0.08 -0.09 -0.07 -0.04 2.02 1.89 1nwbA8 GLN 47 HG2 0.02 0.03 -0.06 -0.04 2.40 2.35 1nwbA8 GLN 47 HG3 0.11 0.10 -0.18 -0.04 2.39 2.38 1nwbA8 GLN 47 HE21 -0.22 0.05 -0.17 -0.04 6.97 6.59 1nwbA8 GLN 47 HE22 -0.60 0.08 -0.04 -0.04 7.69 7.08 1nwbA8 TYR 48 H 0.49 0.10 -0.04 -0.55 8.29 8.30 1nwbA8 TYR 48 HA -0.04 0.16 0.94 -0.75 4.56 4.87 1nwbA8 TYR 48 HB2 0.12 -0.09 0.08 -0.04 3.06 3.13 1nwbA8 TYR 48 HB3 0.05 0.08 0.05 -0.04 2.98 3.11 1nwbA8 TYR 48 HD2 0.07 -0.10 -0.31 -0.04 7.15 6.77 1nwbA8 TYR 48 HE2 0.16 -0.01 -0.20 -0.04 6.85 6.77 1nwbA8 ALA 49 H -0.04 0.16 0.13 -0.55 8.40 8.10 1nwbA8 ALA 49 HA -0.06 0.02 0.54 -0.75 4.34 4.08 1nwbA8 ALA 49 HB3 -0.32 0.02 0.04 -0.04 1.41 1.11 1nwbA8 MET 50 H -0.06 0.05 0.11 -0.55 8.47 8.02 1nwbA8 MET 50 HA 0.06 0.27 0.72 -0.75 4.52 4.82 1nwbA8 MET 50 HB2 0.09 -0.01 0.02 -0.04 2.15 2.21 1nwbA8 MET 50 HB3 0.12 -0.07 0.07 -0.04 2.03 2.11 1nwbA8 MET 50 HG2 0.16 0.00 -0.03 -0.04 2.63 2.72 1nwbA8 MET 50 HG3 0.15 -0.01 -0.08 -0.04 2.56 2.58 1nwbA8 MET 50 HE3 0.23 0.02 0.04 -0.04 2.10 2.35 1nwbA8 GLY 51 H 0.05 0.15 0.13 -0.55 8.43 8.22 1nwbA8 GLY 51 HA2 -0.27 0.03 0.42 -0.51 4.01 3.68 1nwbA8 GLY 51 HA3 -0.15 0.09 0.34 -0.51 4.01 3.78 1nwbA8 PHE 52 H -0.97 0.20 0.10 -0.55 8.34 7.11 1nwbA8 PHE 52 HA -0.01 0.42 0.99 -0.75 4.62 5.26 1nwbA8 PHE 52 HB2 0.00 0.03 0.02 -0.04 3.15 3.17 1nwbA8 PHE 52 HB3 0.01 -0.02 -0.03 -0.04 3.06 2.98 1nwbA8 PHE 52 HD2 0.01 -0.01 0.02 -0.04 7.28 7.26 1nwbA8 PHE 52 HE2 0.01 0.01 0.01 -0.04 7.38 7.37 1nwbA8 PHE 52 HZ 0.00 0.02 0.01 -0.04 7.32 7.31 1nwbA8 ASP 53 H 0.04 0.47 0.26 -0.55 8.40 8.62 1nwbA8 ASP 53 HA 0.00 0.22 0.89 -0.75 4.63 4.99 1nwbA8 ASP 53 HB2 -0.01 0.07 0.03 -0.04 2.71 2.76 1nwbA8 ASP 53 HB3 -0.01 -0.08 0.05 -0.04 2.70 2.62 1nwbA8 ASP 54 H 0.01 0.15 0.02 -0.55 8.40 8.04 1nwbA8 ASP 54 HA 0.03 0.26 0.95 -0.75 4.63 5.11 1nwbA8 ASP 54 HB2 0.02 -0.02 0.17 -0.04 2.71 2.84 1nwbA8 ASP 54 HB3 0.02 0.01 0.17 -0.04 2.70 2.86 1nwbA8 THR 55 H 0.00 0.30 -0.14 -0.55 8.28 7.89 1nwbA8 THR 55 HA 0.00 0.05 0.39 -0.75 4.39 4.08 1nwbA8 THR 55 HB -0.00 0.26 -0.02 -0.04 4.32 4.52 1nwbA8 THR 55 HG23 -0.01 -0.03 -0.22 -0.04 1.22 0.92 1nwbA8 VAL 56 H -0.00 0.15 0.12 -0.55 8.24 7.96 1nwbA8 VAL 56 HA -0.01 0.15 0.76 -0.75 4.13 4.27 1nwbA8 VAL 56 HB -0.01 -0.02 0.10 -0.04 2.12 2.15 1nwbA8 VAL 56 HG13 -0.01 -0.03 -0.09 -0.04 0.97 0.80 1nwbA8 VAL 56 HG23 -0.01 0.01 -0.02 -0.04 0.95 0.89 1nwbA8 GLU 57 H -0.01 0.08 0.13 -0.55 8.60 8.26 1nwbA8 GLU 57 HA -0.00 0.25 0.72 -0.75 4.29 4.50 1nwbA8 GLU 57 HB2 0.01 -0.05 -0.14 -0.04 2.09 1.87 1nwbA8 GLU 57 HB3 0.01 0.01 0.00 -0.04 1.99 1.96 1nwbA8 GLU 57 HG2 -0.01 -0.03 -0.09 -0.04 2.34 2.17 1nwbA8 GLU 57 HG3 0.00 0.02 -0.10 -0.04 2.34 2.22 1nwbA8 GLU 58 H 0.00 0.18 0.04 -0.55 8.60 8.28 1nwbA8 GLU 58 HA 0.00 0.15 0.56 -0.75 4.29 4.25 1nwbA8 GLU 58 HB2 0.00 -0.02 0.14 -0.04 2.09 2.18 1nwbA8 GLU 58 HB3 0.01 0.03 0.24 -0.04 1.99 2.23 1nwbA8 GLU 58 HG2 0.00 0.01 0.09 -0.04 2.34 2.40 1nwbA8 GLU 58 HG3 0.00 0.01 0.01 -0.04 2.34 2.33 1nwbA8 GLY 59 H 0.01 0.23 -0.85 -0.55 8.43 7.27 1nwbA8 GLY 59 HA2 0.01 0.18 0.30 -0.51 4.01 4.00 1nwbA8 GLY 59 HA3 0.04 0.18 0.85 -0.51 4.01 4.57 1nwbA8 ASP 60 H -0.01 0.21 0.15 -0.55 8.40 8.21 1nwbA8 ASP 60 HA 0.05 0.35 1.09 -0.75 4.63 5.37 1nwbA8 ASP 60 HB2 -0.00 -0.18 0.08 -0.04 2.71 2.56 1nwbA8 ASP 60 HB3 -0.02 0.03 -0.07 -0.04 2.70 2.60 1nwbA8 HIS 61 H 0.03 0.31 0.16 -0.55 8.41 8.37 1nwbA8 HIS 61 HA -0.54 0.36 0.54 -0.75 4.63 4.24 1nwbA8 HIS 61 HB2 -1.47 -0.00 -0.02 -0.04 3.26 1.73 1nwbA8 HIS 61 HB3 -0.18 -0.11 0.12 -0.04 3.20 2.99 1nwbA8 HIS 61 HD2 0.17 0.01 -0.14 -0.04 6.97 6.96 1nwbA8 HIS 61 HE1 -1.63 0.07 -0.05 -0.04 7.75 6.09 1nwbA8 VAL 62 H -0.07 0.26 0.43 -0.55 8.24 8.30 1nwbA8 VAL 62 HA -0.09 0.30 0.71 -0.75 4.13 4.30 1nwbA8 VAL 62 HB -0.05 0.04 0.27 -0.04 2.12 2.34 1nwbA8 VAL 62 HG13 -0.02 -0.03 0.02 -0.04 0.97 0.90 1nwbA8 VAL 62 HG23 -0.03 -0.00 0.04 -0.04 0.95 0.91 1nwbA8 PHE 63 H -0.08 0.49 0.26 -0.55 8.34 8.46 1nwbA8 PHE 63 HA -0.02 0.14 0.99 -0.75 4.62 4.98 1nwbA8 PHE 63 HB2 -0.47 0.06 -0.08 -0.04 3.15 2.62 1nwbA8 PHE 63 HB3 -0.02 -0.04 -0.06 -0.04 3.06 2.90 1nwbA8 PHE 63 HD2 0.00 -0.06 -0.01 -0.04 7.28 7.17 1nwbA8 PHE 63 HE2 0.34 -0.09 0.04 -0.04 7.38 7.63 1nwbA8 PHE 63 HZ 0.22 -0.10 0.12 -0.04 7.32 7.52 1nwbA8 GLU 64 H 0.33 0.15 0.15 -0.55 8.60 8.69 1nwbA8 GLU 64 HA 0.10 0.12 0.71 -0.75 4.29 4.47 1nwbA8 GLU 64 HB2 0.15 -0.02 0.18 -0.04 2.09 2.35 1nwbA8 GLU 64 HB3 0.10 0.06 0.09 -0.04 1.99 2.20 1nwbA8 GLU 64 HG2 0.06 0.01 -0.01 -0.04 2.34 2.36 1nwbA8 GLU 64 HG3 0.10 -0.01 0.04 -0.04 2.34 2.43 1nwbA8 TYR 65 H 0.18 0.90 0.43 -0.55 8.29 9.24 1nwbA8 TYR 65 HA -0.06 0.19 0.81 -0.75 4.56 4.74 1nwbA8 TYR 65 HB2 -0.00 0.18 -0.08 -0.04 3.06 3.12 1nwbA8 TYR 65 HB3 -0.02 -0.14 0.03 -0.04 2.98 2.81 1nwbA8 TYR 65 HD2 -0.05 0.01 -0.47 -0.04 7.15 6.59 1nwbA8 TYR 65 HE2 -0.14 -0.00 -0.15 -0.04 6.85 6.51 1nwbA8 ASP 66 H 0.02 0.14 0.07 -0.55 8.40 8.08 1nwbA8 ASP 66 HA 0.01 0.10 0.42 -0.75 4.63 4.41 1nwbA8 ASP 66 HB2 -0.05 -0.03 0.16 -0.04 2.71 2.75 1nwbA8 ASP 66 HB3 0.00 0.01 0.22 -0.04 2.70 2.89 1nwbA8 GLY 67 H 0.05 0.67 0.38 -0.55 8.43 8.98 1nwbA8 GLY 67 HA2 0.03 0.01 0.32 -0.51 4.01 3.86 1nwbA8 GLY 67 HA3 0.03 0.08 0.52 -0.51 4.01 4.12 1nwbA8 VAL 68 H 0.09 0.20 -0.21 -0.55 8.24 7.76 1nwbA8 VAL 68 HA 0.03 0.19 0.59 -0.75 4.13 4.18 1nwbA8 VAL 68 HB 0.15 -0.17 -0.26 -0.04 2.12 1.80 1nwbA8 VAL 68 HG13 0.00 0.04 -0.06 -0.04 0.97 0.91 1nwbA8 VAL 68 HG23 0.04 0.03 -0.26 -0.04 0.95 0.73 1nwbA8 LYS 69 H -0.02 0.58 0.24 -0.55 8.42 8.67 1nwbA8 LYS 69 HA -0.06 0.13 0.99 -0.75 4.32 4.63 1nwbA8 LYS 69 HB2 -0.01 -0.02 -0.02 -0.04 1.87 1.78 1nwbA8 LYS 69 HB3 -0.04 -0.01 -0.05 -0.04 1.79 1.66 1nwbA8 LYS 69 HG2 -0.03 -0.00 0.06 -0.04 1.46 1.44 1nwbA8 LYS 69 HG3 -0.00 -0.03 -0.05 -0.04 1.46 1.34 1nwbA8 LYS 69 HD2 -0.01 0.02 -0.10 -0.04 1.69 1.55 1nwbA8 LYS 69 HD3 -0.02 -0.01 -0.06 -0.04 1.68 1.55 1nwbA8 LYS 69 HE2 -0.01 -0.03 -0.05 -0.04 2.99 2.87 1nwbA8 LYS 69 HE3 0.00 -0.01 -0.05 -0.04 2.99 2.89 1nwbA8 VAL 70 H -0.16 0.29 0.33 -0.55 8.24 8.15 1nwbA8 VAL 70 HA -0.21 0.12 0.97 -0.75 4.13 4.26 1nwbA8 VAL 70 HB -0.78 0.17 0.07 -0.04 2.12 1.53 1nwbA8 VAL 70 HG13 -0.12 0.01 -0.07 -0.04 0.97 0.75 1nwbA8 VAL 70 HG23 -1.08 -0.04 -0.08 -0.04 0.95 -0.29 1nwbA8 VAL 71 H -0.08 0.87 0.48 -0.55 8.24 8.95 1nwbA8 VAL 71 HA -0.09 0.41 0.68 -0.75 4.13 4.37 1nwbA8 VAL 71 HB -0.03 -0.10 -0.02 -0.04 2.12 1.93 1nwbA8 VAL 71 HG13 -0.05 0.02 -0.45 -0.04 0.97 0.45 1nwbA8 VAL 71 HG23 -0.01 -0.00 -0.29 -0.04 0.95 0.61 1nwbA8 ILE 72 H 0.01 0.13 0.25 -0.55 8.25 8.09 1nwbA8 ILE 72 HA 0.04 0.06 0.80 -0.75 4.18 4.33 1nwbA8 ILE 72 HB 0.25 -0.03 -0.02 -0.04 1.89 2.05 1nwbA8 ILE 72 HG12 -0.02 0.18 -0.28 -0.04 1.49 1.33 1nwbA8 ILE 72 HG13 -0.07 0.01 -0.61 -0.04 1.21 0.50 1nwbA8 ILE 72 HG23 -0.04 0.06 0.07 -0.04 0.93 0.98 1nwbA8 ILE 72 HD13 0.08 0.01 -0.16 -0.04 0.88 0.77 1nwbA8 ASP 73 H 0.11 0.27 0.23 -0.55 8.40 8.47 1nwbA8 ASP 73 HA 0.13 0.29 0.87 -0.75 4.63 5.17 1nwbA8 ASP 73 HB2 0.13 -0.03 0.16 -0.04 2.71 2.94 1nwbA8 ASP 73 HB3 0.13 -0.09 0.15 -0.04 2.70 2.85 1nwbA8 PRO 74 HA 0.07 0.13 0.54 -0.51 4.44 4.67 1nwbA8 PRO 74 HB2 0.13 0.05 0.02 -0.04 2.28 2.45 1nwbA8 PRO 74 HB3 0.15 0.09 0.10 -0.04 2.02 2.33 1nwbA8 PRO 74 HG2 0.14 0.03 0.09 -0.04 2.03 2.25 1nwbA8 PRO 74 HG3 0.12 0.18 0.12 -0.04 2.03 2.40 1nwbA8 PRO 74 HD2 0.13 0.03 0.26 -0.04 3.68 4.06 1nwbA8 PRO 74 HD3 0.13 0.28 0.31 -0.04 3.65 4.33 1nwbA8 PHE 75 H 0.28 0.11 -0.09 -0.55 8.34 8.09 1nwbA8 PHE 75 HA 0.04 0.23 0.65 -0.75 4.62 4.78 1nwbA8 PHE 75 HB2 0.04 -0.03 0.09 -0.04 3.15 3.21 1nwbA8 PHE 75 HB3 0.07 0.03 -0.08 -0.04 3.06 3.04 1nwbA8 PHE 75 HD2 0.05 -0.02 -0.05 -0.04 7.28 7.22 1nwbA8 PHE 75 HE2 0.03 0.01 -0.01 -0.04 7.38 7.38 1nwbA8 PHE 75 HZ 0.02 0.01 -0.00 -0.04 7.32 7.31 1nwbA8 SER 76 H 0.18 0.03 -0.44 -0.55 8.46 7.68 1nwbA8 SER 76 HA 0.27 0.19 0.57 -0.75 4.49 4.77 1nwbA8 SER 76 HB2 0.13 -0.01 0.08 -0.04 3.95 4.11 1nwbA8 SER 76 HB3 0.21 0.05 -0.07 -0.04 3.93 4.08 1nwbA8 MET 77 H 0.02 0.16 -0.36 -0.55 8.47 7.74 1nwbA8 MET 77 HA -0.03 0.07 0.28 -0.75 4.52 4.08 1nwbA8 MET 77 HB2 -0.33 0.07 0.11 -0.04 2.15 1.96 1nwbA8 MET 77 HB3 -0.32 0.08 -0.03 -0.04 2.03 1.72 1nwbA8 MET 77 HG2 -0.09 -0.01 -0.03 -0.04 2.63 2.45 1nwbA8 MET 77 HG3 -1.94 -0.01 -0.03 -0.04 2.56 0.54 1nwbA8 MET 77 HE3 0.14 -0.05 -0.02 -0.04 2.10 2.13 1nwbA8 PRO 78 HA -0.07 0.09 0.46 -0.51 4.44 4.40 1nwbA8 PRO 78 HB2 -0.16 0.04 0.04 -0.04 2.28 2.16 1nwbA8 PRO 78 HB3 -0.14 0.01 0.07 -0.04 2.02 1.92 1nwbA8 PRO 78 HG2 -0.22 0.13 -0.03 -0.04 2.03 1.87 1nwbA8 PRO 78 HG3 -0.21 0.05 0.05 -0.04 2.03 1.88 1nwbA8 PRO 78 HD2 0.00 -0.03 -0.99 -0.04 3.68 2.62 1nwbA8 PRO 78 HD3 -0.14 0.26 0.00 -0.04 3.65 3.74 1nwbA8 TYR 79 H 0.16 0.22 -1.14 -0.55 8.29 6.98 1nwbA8 TYR 79 HA 0.06 0.18 0.84 -0.75 4.56 4.88 1nwbA8 TYR 79 HB2 0.12 0.07 0.01 -0.04 3.06 3.21 1nwbA8 TYR 79 HB3 0.34 -0.00 -0.06 -0.04 2.98 3.22 1nwbA8 TYR 79 HD2 0.19 0.06 0.03 -0.04 7.15 7.39 1nwbA8 TYR 79 HE2 -0.16 -0.02 -0.02 -0.04 6.85 6.61 1nwbA8 VAL 80 H 0.10 0.29 -0.18 -0.55 8.24 7.90 1nwbA8 VAL 80 HA 0.14 0.13 0.63 -0.75 4.13 4.28 1nwbA8 VAL 80 HB -0.01 -0.10 0.09 -0.04 2.12 2.06 1nwbA8 VAL 80 HG13 -0.43 0.06 -0.22 -0.04 0.97 0.34 1nwbA8 VAL 80 HG23 -0.28 -0.01 -0.11 -0.04 0.95 0.51 1nwbA8 ASN 81 H 0.07 0.10 -0.11 -0.55 8.53 8.04 1nwbA8 ASN 81 HA 0.09 0.07 0.48 -0.75 4.76 4.63 1nwbA8 ASN 81 HB2 0.02 -0.02 0.05 -0.04 2.88 2.89 1nwbA8 ASN 81 HB3 0.00 0.02 0.11 -0.04 2.79 2.89 1nwbA8 ASN 81 HD21 0.03 -0.03 -0.08 -0.04 7.03 6.91 1nwbA8 ASN 81 HD22 0.02 0.02 -0.06 -0.04 7.74 7.68 1nwbA8 GLY 82 H 0.19 0.34 0.35 -0.55 8.43 8.76 1nwbA8 GLY 82 HA2 0.17 -0.01 0.23 -0.51 4.01 3.90 1nwbA8 GLY 82 HA3 0.10 -0.06 0.32 -0.51 4.01 3.86 1nwbA8 ALA 83 H 0.30 0.41 -0.86 -0.55 8.40 7.70 1nwbA8 ALA 83 HA 0.08 0.12 0.44 -0.75 4.34 4.22 1nwbA8 ALA 83 HB3 0.23 -0.07 -0.13 -0.04 1.41 1.40 1nwbA8 GLU 84 H 0.04 0.17 0.03 -0.55 8.60 8.28 1nwbA8 GLU 84 HA -0.30 0.48 0.93 -0.75 4.29 4.65 1nwbA8 GLU 84 HB2 -0.03 0.06 0.11 -0.04 2.09 2.19 1nwbA8 GLU 84 HB3 -0.09 -0.11 -0.07 -0.04 1.99 1.68 1nwbA8 GLU 84 HG2 -0.14 -0.09 -0.14 -0.04 2.34 1.93 1nwbA8 GLU 84 HG3 -0.10 0.26 -0.70 -0.04 2.34 1.76 1nwbA8 LEU 85 H -0.20 0.33 0.20 -0.55 8.37 8.15 1nwbA8 LEU 85 HA 0.09 0.07 0.77 -0.75 4.35 4.53 1nwbA8 LEU 85 HB2 0.19 0.01 0.09 -0.04 1.64 1.89 1nwbA8 LEU 85 HB3 0.14 -0.02 0.20 -0.04 1.64 1.92 1nwbA8 LEU 85 HG 0.13 -0.15 -0.09 -0.04 1.64 1.48 1nwbA8 LEU 85 HD13 0.17 0.03 -0.06 -0.04 0.93 1.03 1nwbA8 LEU 85 HD23 0.22 0.01 -0.05 -0.04 0.89 1.03 1nwbA8 ASP 86 H 0.06 0.19 0.37 -0.55 8.40 8.48 1nwbA8 ASP 86 HA 0.05 -0.02 0.82 -0.75 4.63 4.73 1nwbA8 ASP 86 HB2 0.04 0.03 0.07 -0.04 2.71 2.80 1nwbA8 ASP 86 HB3 0.04 0.00 -0.21 -0.04 2.70 2.50 1nwbA8 TYR 87 H 0.18 0.03 0.12 -0.55 8.29 8.06 1nwbA8 TYR 87 HA 0.04 0.10 0.43 -0.75 4.56 4.39 1nwbA8 TYR 87 HB2 0.04 0.01 -0.07 -0.04 3.06 3.00 1nwbA8 TYR 87 HB3 0.02 -0.11 0.07 -0.04 2.98 2.92 1nwbA8 TYR 87 HD2 0.05 0.01 -0.33 -0.04 7.15 6.83 1nwbA8 TYR 87 HE2 0.06 0.02 -0.14 -0.04 6.85 6.76 1nwbA8 VAL 88 H -0.31 0.08 -0.03 -0.55 8.24 7.42 1nwbA8 VAL 88 HA 0.05 0.24 0.84 -0.75 4.13 4.50 1nwbA8 VAL 88 HB -0.14 -0.02 -0.14 -0.04 2.12 1.78 1nwbA8 VAL 88 HG13 -0.10 -0.01 -0.22 -0.04 0.97 0.60 1nwbA8 VAL 88 HG23 0.00 0.04 -0.18 -0.04 0.95 0.77 1nwbA8 VAL 89 H -0.00 0.24 0.12 -0.55 8.24 8.05 1nwbA8 VAL 89 HA -0.07 0.11 1.07 -0.75 4.13 4.48 1nwbA8 VAL 89 HB 0.06 -0.03 0.09 -0.04 2.12 2.20 1nwbA8 VAL 89 HG13 0.07 0.07 -0.06 -0.04 0.97 1.00 1nwbA8 VAL 89 HG23 0.24 -0.03 -0.27 -0.04 0.95 0.85 1nwbA8 ASP 90 H -0.02 0.54 0.27 -0.55 8.40 8.64 1nwbA8 ASP 90 HA 0.02 0.15 0.47 -0.75 4.63 4.52 1nwbA8 ASP 90 HB2 -0.07 -0.06 -0.12 -0.04 2.71 2.42 1nwbA8 ASP 90 HB3 0.03 -0.15 0.18 -0.04 2.70 2.72 1nwbA8 PHE 91 H 0.17 0.12 0.08 -0.55 8.34 8.15 1nwbA8 PHE 91 HA 0.01 0.06 0.30 -0.75 4.62 4.24 1nwbA8 PHE 91 HB2 0.02 0.00 -0.13 -0.04 3.15 3.01 1nwbA8 PHE 91 HB3 0.07 -0.06 -0.01 -0.04 3.06 3.02 1nwbA8 PHE 91 HD2 0.05 0.01 0.05 -0.04 7.28 7.36 1nwbA8 PHE 91 HE2 0.02 0.03 0.02 -0.04 7.38 7.42 1nwbA8 PHE 91 HZ 0.02 0.04 0.02 -0.04 7.32 7.36 1nwbA8 MET 92 H -0.17 0.07 0.17 -0.55 8.47 7.98 1nwbA8 MET 92 HA -0.12 0.14 0.54 -0.75 4.52 4.32 1nwbA8 MET 92 HB2 -0.08 0.04 0.14 -0.04 2.15 2.21 1nwbA8 MET 92 HB3 -0.36 -0.03 0.12 -0.04 2.03 1.72 1nwbA8 MET 92 HG2 0.17 -0.05 0.07 -0.04 2.63 2.78 1nwbA8 MET 92 HG3 0.17 0.02 -0.13 -0.04 2.56 2.58 1nwbA8 MET 92 HE3 0.14 -0.00 -0.01 -0.04 2.10 2.19 1nwbA8 GLY 93 H 0.19 0.02 -0.29 -0.55 8.43 7.80 1nwbA8 GLY 93 HA2 0.08 0.12 0.54 -0.51 4.01 4.25 1nwbA8 GLY 93 HA3 0.13 -0.04 0.37 -0.51 4.01 3.96 1nwbA8 GLY 94 H 0.26 0.14 0.15 -0.55 8.43 8.43 1nwbA8 GLY 94 HA2 -0.10 -0.04 0.31 -0.51 4.01 3.68 1nwbA8 GLY 94 HA3 -0.11 0.07 1.05 -0.51 4.01 4.51 1nwbA8 GLY 95 H -0.54 0.30 0.32 -0.55 8.43 7.97 1nwbA8 GLY 95 HA2 -2.95 -0.03 0.26 -0.51 4.01 0.79 1nwbA8 GLY 95 HA3 -0.48 0.22 0.85 -0.51 4.01 4.09 1nwbA8 PHE 96 H -0.49 0.05 0.09 -0.55 8.34 7.43 1nwbA8 PHE 96 HA -0.03 0.23 0.96 -0.75 4.62 5.03 1nwbA8 PHE 96 HB2 0.00 0.27 -0.22 -0.04 3.15 3.16 1nwbA8 PHE 96 HB3 -0.01 -0.06 -0.03 -0.04 3.06 2.91 1nwbA8 PHE 96 HD2 -0.08 0.02 -0.30 -0.04 7.28 6.87 1nwbA8 PHE 96 HE2 -0.08 -0.02 -0.06 -0.04 7.38 7.19 1nwbA8 PHE 96 HZ -0.08 -0.03 -0.05 -0.04 7.32 7.11 1nwbA8 THR 97 H 0.06 0.40 0.17 -0.55 8.28 8.36 1nwbA8 THR 97 HA 0.01 0.07 0.66 -0.75 4.39 4.38 1nwbA8 THR 97 HB -0.07 -0.07 -0.11 -0.04 4.32 4.03 1nwbA8 THR 97 HG23 0.01 -0.04 -0.19 -0.04 1.22 0.96 1nwbA8 ILE 98 H 0.12 0.32 0.20 -0.55 8.25 8.33 1nwbA8 ILE 98 HA 0.12 0.05 1.11 -0.75 4.18 4.70 1nwbA8 ILE 98 HB 0.32 -0.11 -0.06 -0.04 1.89 2.00 1nwbA8 ILE 98 HG12 0.22 0.07 -0.07 -0.04 1.49 1.68 1nwbA8 ILE 98 HG13 0.14 0.02 -0.18 -0.04 1.21 1.16 1nwbA8 ILE 98 HG23 0.38 0.00 0.15 -0.04 0.93 1.42 1nwbA8 ILE 98 HD13 0.08 -0.01 -0.26 -0.04 0.88 0.65 1nwbA8 ARG 99 H 0.07 0.41 0.22 -0.55 8.46 8.60 1nwbA8 ARG 99 HA 0.06 0.21 1.10 -0.75 4.34 4.95 1nwbA8 ARG 99 HB2 0.03 -0.08 0.11 -0.04 1.90 1.92 1nwbA8 ARG 99 HB3 0.03 0.03 0.12 -0.04 1.80 1.93 1nwbA8 ARG 99 HG2 0.04 0.05 0.01 -0.04 1.67 1.73 1nwbA8 ARG 99 HG3 0.02 -0.04 -0.03 -0.04 1.67 1.57 1nwbA8 ARG 99 HD2 0.02 -0.04 -0.02 -0.04 3.22 3.14 1nwbA8 ARG 99 HD3 0.02 0.05 -0.08 -0.04 3.22 3.16 1nwbA8 ASN 100 H 0.07 0.17 0.08 -0.55 8.53 8.30 1nwbA8 ASN 100 HA 0.05 0.13 0.62 -0.75 4.76 4.81 1nwbA8 ASN 100 HB2 0.05 -0.03 0.09 -0.04 2.88 2.95 1nwbA8 ASN 100 HB3 0.03 0.10 -0.02 -0.04 2.79 2.86 1nwbA8 ASN 100 HD21 0.04 -0.01 -0.01 -0.04 7.03 7.01 1nwbA8 ASN 100 HD22 0.11 0.07 -0.03 -0.04 7.74 7.85 1nwbA8 PRO 101 HA 0.01 0.15 0.33 -0.51 4.44 4.42 1nwbA8 PRO 101 HB2 0.01 0.02 0.07 -0.04 2.28 2.33 1nwbA8 PRO 101 HB3 0.01 0.04 0.05 -0.04 2.02 2.07 1nwbA8 PRO 101 HG2 0.01 0.03 0.05 -0.04 2.03 2.08 1nwbA8 PRO 101 HG3 0.02 0.09 0.05 -0.04 2.03 2.15 1nwbA8 PRO 101 HD2 0.03 0.10 0.13 -0.04 3.68 3.89 1nwbA8 PRO 101 HD3 0.03 0.16 0.21 -0.04 3.65 4.01