============================================================================= 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 -7.319 10.046 4.507 -99.200 -91.000 PHE 10 1.000 -2.241 6.193 -1.220 -99.200 -91.000 PHE 46 1.000 10.447 15.199 -1.253 -99.200 -91.000 TYR 48 0.840 3.058 6.759 -1.631 -99.200 -91.000 PHE 52 1.000 7.249 -7.809 5.989 -99.200 -91.000 HIS 61 0.900 -8.097 7.839 7.039 -99.200 -91.000 PHE 63 1.000 -7.796 3.467 -0.297 -99.200 -91.000 TYR 65 0.840 -3.222 -0.138 -1.391 -99.200 -91.000 PHE 75 1.000 2.890 14.563 11.009 -99.200 -91.000 TYR 79 0.840 5.478 14.714 1.741 -99.200 -91.000 TYR 87 0.840 7.491 -1.114 -7.620 -99.200 -91.000 PHE 91 1.000 21.377 0.795 -14.406 -99.200 -91.000 PHE 96 1.000 8.317 1.292 -3.868 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nwbA6 MET 1 H -0.01 0.00 0.05 -0.55 8.47 7.96 1nwbA6 MET 1 HA -0.01 -0.05 0.17 -0.75 4.52 3.89 1nwbA6 MET 1 HB2 -0.01 -0.02 0.08 -0.04 2.15 2.17 1nwbA6 MET 1 HB3 -0.00 -0.02 0.17 -0.04 2.03 2.14 1nwbA6 MET 1 HG2 -0.00 -0.01 0.03 -0.04 2.63 2.60 1nwbA6 MET 1 HG3 -0.00 0.00 0.04 -0.04 2.56 2.56 1nwbA6 MET 1 HE3 -0.00 -0.00 0.01 -0.04 2.10 2.07 1nwbA6 GLN 2 H -0.01 0.27 0.14 -0.55 8.47 8.33 1nwbA6 GLN 2 HA -0.01 0.06 0.30 -0.75 4.36 3.96 1nwbA6 GLN 2 HB2 -0.01 0.12 -0.43 -0.04 2.15 1.79 1nwbA6 GLN 2 HB3 -0.01 0.09 -0.04 -0.04 2.02 2.02 1nwbA6 GLN 2 HG2 -0.01 -0.15 0.16 -0.04 2.40 2.36 1nwbA6 GLN 2 HG3 -0.01 0.03 0.20 -0.04 2.39 2.58 1nwbA6 GLN 2 HE21 -0.01 -0.03 0.05 -0.04 6.97 6.94 1nwbA6 GLN 2 HE22 -0.01 -0.01 0.03 -0.04 7.69 7.66 1nwbA6 GLU 3 H -0.01 0.13 0.13 -0.55 8.60 8.30 1nwbA6 GLU 3 HA -0.02 0.09 0.54 -0.75 4.29 4.14 1nwbA6 GLU 3 HB2 -0.01 -0.01 0.11 -0.04 2.09 2.13 1nwbA6 GLU 3 HB3 -0.02 0.06 -0.03 -0.04 1.99 1.97 1nwbA6 GLU 3 HG2 -0.01 0.03 0.03 -0.04 2.34 2.35 1nwbA6 GLU 3 HG3 -0.01 -0.05 0.02 -0.04 2.34 2.26 1nwbA6 GLN 4 H -0.04 0.16 0.20 -0.55 8.47 8.24 1nwbA6 GLN 4 HA -0.04 0.16 0.91 -0.75 4.36 4.64 1nwbA6 GLN 4 HB2 -0.05 0.03 0.00 -0.04 2.15 2.10 1nwbA6 GLN 4 HB3 -0.08 -0.04 0.08 -0.04 2.02 1.94 1nwbA6 GLN 4 HG2 -0.12 -0.03 -0.15 -0.04 2.40 2.06 1nwbA6 GLN 4 HG3 -0.08 0.12 -0.11 -0.04 2.39 2.28 1nwbA6 GLN 4 HE21 -0.06 0.09 0.02 -0.04 6.97 6.98 1nwbA6 GLN 4 HE22 -0.04 -0.03 0.01 -0.04 7.69 7.59 1nwbA6 ALA 5 H -0.05 0.14 0.14 -0.55 8.40 8.09 1nwbA6 ALA 5 HA -0.04 0.08 0.55 -0.75 4.34 4.17 1nwbA6 ALA 5 HB3 -0.03 0.01 0.08 -0.04 1.41 1.42 1nwbA6 GLN 6 H -0.04 0.28 0.19 -0.55 8.47 8.35 1nwbA6 GLN 6 HA -0.10 0.03 0.47 -0.75 4.36 4.01 1nwbA6 GLN 6 HB2 -0.72 -0.04 -0.03 -0.04 2.15 1.31 1nwbA6 GLN 6 HB3 -0.39 0.17 -0.19 -0.04 2.02 1.58 1nwbA6 GLN 6 HG2 -0.18 0.11 0.21 -0.04 2.40 2.50 1nwbA6 GLN 6 HG3 -0.59 -0.14 -0.03 -0.04 2.39 1.59 1nwbA6 GLN 6 HE21 -0.29 -0.02 -0.22 -0.04 6.97 6.41 1nwbA6 GLN 6 HE22 -1.06 0.00 -0.15 -0.04 7.69 6.44 1nwbA6 GLN 7 H 0.04 0.19 0.05 -0.55 8.47 8.21 1nwbA6 GLN 7 HA 0.44 0.24 1.08 -0.75 4.36 5.37 1nwbA6 GLN 7 HB2 0.12 -0.06 0.03 -0.04 2.15 2.20 1nwbA6 GLN 7 HB3 0.21 0.00 0.16 -0.04 2.02 2.35 1nwbA6 GLN 7 HG2 0.31 0.03 0.03 -0.04 2.40 2.72 1nwbA6 GLN 7 HG3 0.43 0.03 0.16 -0.04 2.39 2.97 1nwbA6 GLN 7 HE21 -0.02 0.02 0.03 -0.04 6.97 6.97 1nwbA6 GLN 7 HE22 -0.04 -0.01 0.03 -0.04 7.69 7.63 1nwbA6 PHE 8 H 0.31 0.17 -0.03 -0.55 8.34 8.23 1nwbA6 PHE 8 HA -0.00 0.11 0.58 -0.75 4.62 4.55 1nwbA6 PHE 8 HB2 -0.09 -0.00 -0.01 -0.04 3.15 3.01 1nwbA6 PHE 8 HB3 -0.24 0.10 -0.16 -0.04 3.06 2.72 1nwbA6 PHE 8 HD2 -0.27 -0.05 0.04 -0.04 7.28 6.96 1nwbA6 PHE 8 HE2 -0.51 0.01 -0.03 -0.04 7.38 6.81 1nwbA6 PHE 8 HZ -0.32 0.02 -0.02 -0.04 7.32 6.96 1nwbA6 ILE 9 H 0.23 0.10 0.15 -0.55 8.25 8.18 1nwbA6 ILE 9 HA 0.06 0.10 0.53 -0.75 4.18 4.13 1nwbA6 ILE 9 HB -0.00 -0.13 0.27 -0.04 1.89 1.99 1nwbA6 ILE 9 HG12 0.14 -0.03 0.12 -0.04 1.49 1.67 1nwbA6 ILE 9 HG13 0.06 0.02 0.09 -0.04 1.21 1.34 1nwbA6 ILE 9 HG23 0.01 0.02 -0.04 -0.04 0.93 0.87 1nwbA6 ILE 9 HD13 0.08 0.02 0.01 -0.04 0.88 0.95 1nwbA6 PHE 10 H 0.06 0.32 0.26 -0.55 8.34 8.42 1nwbA6 PHE 10 HA -0.07 0.23 0.62 -0.75 4.62 4.64 1nwbA6 PHE 10 HB2 -0.83 -0.02 -0.51 -0.04 3.15 1.75 1nwbA6 PHE 10 HB3 -0.22 -0.03 -0.15 -0.04 3.06 2.61 1nwbA6 PHE 10 HD2 -0.06 -0.02 -0.13 -0.04 7.28 7.03 1nwbA6 PHE 10 HE2 0.09 -0.04 -0.08 -0.04 7.38 7.32 1nwbA6 PHE 10 HZ -0.57 -0.05 -0.07 -0.04 7.32 6.58 1nwbA6 LYS 11 H -0.15 0.39 0.19 -0.55 8.42 8.29 1nwbA6 LYS 11 HA 0.11 0.16 0.79 -0.75 4.32 4.63 1nwbA6 LYS 11 HB2 -0.00 -0.02 -0.09 -0.04 1.87 1.72 1nwbA6 LYS 11 HB3 0.03 -0.03 -0.07 -0.04 1.79 1.68 1nwbA6 LYS 11 HG2 0.05 -0.02 -0.03 -0.04 1.46 1.42 1nwbA6 LYS 11 HG3 0.12 0.32 0.06 -0.04 1.46 1.92 1nwbA6 LYS 11 HD2 0.07 0.03 -0.13 -0.04 1.69 1.62 1nwbA6 LYS 11 HD3 0.04 -0.09 -0.42 -0.04 1.68 1.17 1nwbA6 LYS 11 HE2 -0.01 -0.04 -0.21 -0.04 2.99 2.69 1nwbA6 LYS 11 HE3 0.02 -0.01 -0.11 -0.04 2.99 2.85 1nwbA6 VAL 12 H 0.01 0.29 0.14 -0.55 8.24 8.13 1nwbA6 VAL 12 HA 0.13 0.14 1.04 -0.75 4.13 4.68 1nwbA6 VAL 12 HB 0.20 -0.01 -0.11 -0.04 2.12 2.16 1nwbA6 VAL 12 HG13 0.24 0.04 -0.07 -0.04 0.97 1.14 1nwbA6 VAL 12 HG23 0.35 0.04 0.12 -0.04 0.95 1.42 1nwbA6 THR 13 H 0.08 0.27 0.20 -0.55 8.28 8.28 1nwbA6 THR 13 HA 0.04 0.16 0.47 -0.75 4.39 4.31 1nwbA6 THR 13 HB 0.04 0.01 0.21 -0.04 4.32 4.54 1nwbA6 THR 13 HG23 0.05 0.02 0.05 -0.04 1.22 1.30 1nwbA6 ASP 14 H 0.03 0.21 0.23 -0.55 8.40 8.33 1nwbA6 ASP 14 HA 0.04 0.16 0.48 -0.75 4.63 4.55 1nwbA6 ASP 14 HB2 0.02 -0.02 0.17 -0.04 2.71 2.84 1nwbA6 ASP 14 HB3 0.02 0.06 0.03 -0.04 2.70 2.76 1nwbA6 LYS 15 H 0.03 0.06 -0.12 -0.55 8.42 7.83 1nwbA6 LYS 15 HA 0.00 0.13 0.38 -0.75 4.32 4.08 1nwbA6 LYS 15 HB2 0.05 -0.05 0.14 -0.04 1.87 1.97 1nwbA6 LYS 15 HB3 0.11 0.03 0.02 -0.04 1.79 1.90 1nwbA6 LYS 15 HG2 0.08 0.09 -0.01 -0.04 1.46 1.59 1nwbA6 LYS 15 HG3 0.08 0.03 0.02 -0.04 1.46 1.54 1nwbA6 LYS 15 HD2 0.02 -0.07 -0.01 -0.04 1.69 1.59 1nwbA6 LYS 15 HD3 0.03 0.01 0.02 -0.04 1.68 1.70 1nwbA6 LYS 15 HE2 0.03 0.02 -0.01 -0.04 2.99 2.99 1nwbA6 LYS 15 HE3 0.03 0.01 -0.01 -0.04 2.99 2.98 1nwbA6 ALA 16 H 0.03 0.06 -0.31 -0.55 8.40 7.63 1nwbA6 ALA 16 HA -0.42 0.12 0.43 -0.75 4.34 3.72 1nwbA6 ALA 16 HB3 0.11 0.03 0.06 -0.04 1.41 1.57 1nwbA6 VAL 17 H 0.06 0.48 -0.07 -0.55 8.24 8.16 1nwbA6 VAL 17 HA 0.11 0.04 0.34 -0.75 4.13 3.86 1nwbA6 VAL 17 HB 0.07 -0.02 0.20 -0.04 2.12 2.33 1nwbA6 VAL 17 HG13 0.07 0.00 -0.10 -0.04 0.97 0.90 1nwbA6 VAL 17 HG23 0.27 -0.01 0.00 -0.04 0.95 1.17 1nwbA6 GLU 18 H -0.01 1.00 -0.08 -0.55 8.60 8.96 1nwbA6 GLU 18 HA -0.02 0.03 0.42 -0.75 4.29 3.97 1nwbA6 GLU 18 HB2 -0.01 0.10 0.11 -0.04 2.09 2.26 1nwbA6 GLU 18 HB3 -0.04 0.04 0.07 -0.04 1.99 2.02 1nwbA6 GLU 18 HG2 -0.02 -0.04 0.07 -0.04 2.34 2.31 1nwbA6 GLU 18 HG3 -0.01 -0.01 0.00 -0.04 2.34 2.28 1nwbA6 GLU 19 H -0.17 0.54 -0.25 -0.55 8.60 8.17 1nwbA6 GLU 19 HA -0.14 -0.02 0.34 -0.75 4.29 3.72 1nwbA6 GLU 19 HB2 -0.73 0.05 0.16 -0.04 2.09 1.52 1nwbA6 GLU 19 HB3 -0.53 0.21 0.18 -0.04 1.99 1.81 1nwbA6 GLU 19 HG2 -0.18 -0.06 0.08 -0.04 2.34 2.14 1nwbA6 GLU 19 HG3 -0.74 0.05 0.00 -0.04 2.34 1.60 1nwbA6 ILE 20 H -0.07 0.43 -0.57 -0.55 8.25 7.49 1nwbA6 ILE 20 HA -0.02 0.03 0.59 -0.75 4.18 4.03 1nwbA6 ILE 20 HB -0.01 0.13 0.03 -0.04 1.89 2.00 1nwbA6 ILE 20 HG12 -0.01 0.23 0.14 -0.04 1.49 1.82 1nwbA6 ILE 20 HG13 0.01 -0.09 -0.05 -0.04 1.21 1.04 1nwbA6 ILE 20 HG23 0.02 -0.04 -0.05 -0.04 0.93 0.82 1nwbA6 ILE 20 HD13 -0.02 0.02 -0.15 -0.04 0.88 0.68 1nwbA6 LYS 21 H -0.03 0.38 0.04 -0.55 8.42 8.26 1nwbA6 LYS 21 HA -0.03 0.04 0.42 -0.75 4.32 3.99 1nwbA6 LYS 21 HB2 -0.02 0.08 0.22 -0.04 1.87 2.10 1nwbA6 LYS 21 HB3 -0.02 -0.03 0.09 -0.04 1.79 1.80 1nwbA6 LYS 21 HG2 -0.00 0.25 0.07 -0.04 1.46 1.73 1nwbA6 LYS 21 HG3 -0.00 -0.07 -0.02 -0.04 1.46 1.32 1nwbA6 LYS 21 HD2 -0.01 -0.02 0.05 -0.04 1.69 1.67 1nwbA6 LYS 21 HD3 0.00 0.00 -0.05 -0.04 1.68 1.60 1nwbA6 LYS 21 HE2 0.01 0.16 0.01 -0.04 2.99 3.13 1nwbA6 LYS 21 HE3 0.01 -0.05 -0.01 -0.04 2.99 2.90 1nwbA6 LYS 22 H -0.04 0.49 -0.36 -0.55 8.42 7.96 1nwbA6 LYS 22 HA -0.03 0.06 0.54 -0.75 4.32 4.13 1nwbA6 LYS 22 HB2 -0.03 -0.04 0.03 -0.04 1.87 1.80 1nwbA6 LYS 22 HB3 -0.04 0.13 0.09 -0.04 1.79 1.93 1nwbA6 LYS 22 HG2 -0.02 0.06 -0.15 -0.04 1.46 1.31 1nwbA6 LYS 22 HG3 -0.03 -0.05 -0.11 -0.04 1.46 1.23 1nwbA6 LYS 22 HD2 -0.01 -0.02 -0.01 -0.04 1.69 1.60 1nwbA6 LYS 22 HD3 -0.01 -0.01 -0.02 -0.04 1.68 1.60 1nwbA6 LYS 22 HE2 -0.00 0.03 -0.04 -0.04 2.99 2.94 1nwbA6 LYS 22 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.90 1nwbA6 VAL 23 H -0.04 0.32 -0.11 -0.55 8.24 7.85 1nwbA6 VAL 23 HA -0.06 0.05 0.45 -0.75 4.13 3.82 1nwbA6 VAL 23 HB -0.02 0.06 0.29 -0.04 2.12 2.40 1nwbA6 VAL 23 HG13 -0.09 -0.02 -0.13 -0.04 0.97 0.69 1nwbA6 VAL 23 HG23 0.02 0.02 0.06 -0.04 0.95 1.01 1nwbA6 ALA 24 H -0.07 0.88 -0.07 -0.55 8.40 8.59 1nwbA6 ALA 24 HA -0.19 0.04 0.50 -0.75 4.34 3.94 1nwbA6 ALA 24 HB3 -0.06 0.11 0.00 -0.04 1.41 1.42 1nwbA6 GLN 25 H -0.06 0.57 -0.17 -0.55 8.47 8.27 1nwbA6 GLN 25 HA -0.04 0.04 0.43 -0.75 4.36 4.03 1nwbA6 GLN 25 HB2 -0.04 0.04 0.37 -0.04 2.15 2.48 1nwbA6 GLN 25 HB3 -0.03 -0.08 0.03 -0.04 2.02 1.90 1nwbA6 GLN 25 HG2 -0.03 -0.02 0.12 -0.04 2.40 2.43 1nwbA6 GLN 25 HG3 -0.02 -0.01 0.03 -0.04 2.39 2.35 1nwbA6 GLN 25 HE21 -0.02 0.02 0.02 -0.04 6.97 6.95 1nwbA6 GLN 25 HE22 -0.01 -0.04 0.01 -0.04 7.69 7.60 1nwbA6 GLU 26 H -0.06 0.59 -0.24 -0.55 8.60 8.35 1nwbA6 GLU 26 HA -0.04 0.02 0.43 -0.75 4.29 3.95 1nwbA6 GLU 26 HB2 -0.04 0.09 0.14 -0.04 2.09 2.24 1nwbA6 GLU 26 HB3 -0.07 0.08 0.03 -0.04 1.99 1.99 1nwbA6 GLU 26 HG2 -0.03 -0.00 0.16 -0.04 2.34 2.42 1nwbA6 GLU 26 HG3 -0.03 -0.05 0.07 -0.04 2.34 2.29 1nwbA6 ASN 27 H -0.11 0.23 -0.72 -0.55 8.53 7.37 1nwbA6 ASN 27 HA -0.09 0.14 0.83 -0.75 4.76 4.89 1nwbA6 ASN 27 HB2 -0.26 0.03 0.18 -0.04 2.88 2.79 1nwbA6 ASN 27 HB3 -0.20 -0.08 0.12 -0.04 2.79 2.59 1nwbA6 ASN 27 HD21 -0.40 0.45 0.10 -0.04 7.03 7.14 1nwbA6 ASN 27 HD22 -0.36 -0.11 -0.00 -0.04 7.74 7.23 1nwbA6 ASN 28 H -0.06 0.36 -0.35 -0.55 8.53 7.93 1nwbA6 ASN 28 HA -0.04 0.05 0.33 -0.75 4.76 4.35 1nwbA6 ASN 28 HB2 -0.03 -0.02 -0.23 -0.04 2.88 2.57 1nwbA6 ASN 28 HB3 -0.03 0.12 0.18 -0.04 2.79 3.01 1nwbA6 ASN 28 HD21 -0.01 0.01 0.04 -0.04 7.03 7.03 1nwbA6 ASN 28 HD22 -0.01 -0.06 0.04 -0.04 7.74 7.66 1nwbA6 ILE 29 H -0.07 0.87 -0.15 -0.55 8.25 8.34 1nwbA6 ILE 29 HA -0.03 0.13 0.74 -0.75 4.18 4.27 1nwbA6 ILE 29 HB -0.10 -0.07 0.08 -0.04 1.89 1.76 1nwbA6 ILE 29 HG12 -0.02 -0.00 -0.06 -0.04 1.49 1.36 1nwbA6 ILE 29 HG13 -0.09 0.25 -0.27 -0.04 1.21 1.05 1nwbA6 ILE 29 HG23 -0.01 -0.02 -0.28 -0.04 0.93 0.58 1nwbA6 ILE 29 HD13 -0.20 -0.02 -0.04 -0.04 0.88 0.59 1nwbA6 GLU 30 H -0.01 0.16 0.12 -0.55 8.60 8.32 1nwbA6 GLU 30 HA -0.01 0.25 0.90 -0.75 4.29 4.67 1nwbA6 GLU 30 HB2 -0.01 0.03 0.01 -0.04 2.09 2.08 1nwbA6 GLU 30 HB3 -0.00 -0.01 0.05 -0.04 1.99 1.99 1nwbA6 GLU 30 HG2 -0.01 -0.01 0.09 -0.04 2.34 2.37 1nwbA6 GLU 30 HG3 -0.01 0.06 -0.05 -0.04 2.34 2.30 1nwbA6 ASN 31 H -0.00 0.02 -0.19 -0.55 8.53 7.81 1nwbA6 ASN 31 HA 0.00 0.23 0.67 -0.75 4.76 4.90 1nwbA6 ASN 31 HB2 0.01 -0.05 -0.03 -0.04 2.88 2.77 1nwbA6 ASN 31 HB3 0.01 -0.03 0.12 -0.04 2.79 2.85 1nwbA6 ASN 31 HD21 0.00 -0.09 -0.24 -0.04 7.03 6.66 1nwbA6 ASN 31 HD22 0.00 -0.01 -0.06 -0.04 7.74 7.63 1nwbA6 PRO 32 HA 0.05 0.09 0.52 -0.51 4.44 4.59 1nwbA6 PRO 32 HB2 0.01 -0.01 -0.08 -0.04 2.28 2.15 1nwbA6 PRO 32 HB3 -0.01 0.05 -0.01 -0.04 2.02 2.01 1nwbA6 PRO 32 HG2 -0.01 0.02 -0.02 -0.04 2.03 1.98 1nwbA6 PRO 32 HG3 -0.02 0.10 -0.12 -0.04 2.03 1.94 1nwbA6 PRO 32 HD2 -0.00 0.14 0.06 -0.04 3.68 3.83 1nwbA6 PRO 32 HD3 -0.01 0.12 -0.32 -0.04 3.65 3.40 1nwbA6 ILE 33 H 0.07 0.22 0.13 -0.55 8.25 8.12 1nwbA6 ILE 33 HA -0.04 0.33 0.71 -0.75 4.18 4.42 1nwbA6 ILE 33 HB 0.02 0.03 0.05 -0.04 1.89 1.94 1nwbA6 ILE 33 HG12 -0.00 -0.07 -0.19 -0.04 1.49 1.18 1nwbA6 ILE 33 HG13 0.01 0.10 -0.34 -0.04 1.21 0.93 1nwbA6 ILE 33 HG23 -0.02 0.00 -0.35 -0.04 0.93 0.52 1nwbA6 ILE 33 HD13 0.01 0.01 -0.07 -0.04 0.88 0.79 1nwbA6 LEU 34 H -0.11 0.50 0.12 -0.55 8.37 8.33 1nwbA6 LEU 34 HA -0.00 0.32 0.62 -0.75 4.35 4.54 1nwbA6 LEU 34 HB2 -0.12 0.03 0.01 -0.04 1.64 1.52 1nwbA6 LEU 34 HB3 0.02 -0.20 0.04 -0.04 1.64 1.46 1nwbA6 LEU 34 HG 0.01 -0.00 -0.11 -0.04 1.64 1.50 1nwbA6 LEU 34 HD13 0.08 0.02 -0.48 -0.04 0.93 0.50 1nwbA6 LEU 34 HD23 -0.12 0.06 -0.11 -0.04 0.89 0.67 1nwbA6 ARG 35 H -0.02 0.30 0.25 -0.55 8.46 8.44 1nwbA6 ARG 35 HA -0.05 0.19 1.07 -0.75 4.34 4.80 1nwbA6 ARG 35 HB2 -0.03 -0.05 -0.00 -0.04 1.90 1.78 1nwbA6 ARG 35 HB3 -0.03 0.02 0.06 -0.04 1.80 1.81 1nwbA6 ARG 35 HG2 -0.03 0.06 -0.34 -0.04 1.67 1.32 1nwbA6 ARG 35 HG3 -0.03 0.11 0.17 -0.04 1.67 1.87 1nwbA6 ARG 35 HD2 -0.01 -0.08 -0.05 -0.04 3.22 3.05 1nwbA6 ARG 35 HD3 -0.02 -0.05 -0.04 -0.04 3.22 3.07 1nwbA6 ILE 36 H -0.07 0.48 0.36 -0.55 8.25 8.47 1nwbA6 ILE 36 HA 0.04 0.21 0.65 -0.75 4.18 4.33 1nwbA6 ILE 36 HB -0.18 -0.29 0.22 -0.04 1.89 1.60 1nwbA6 ILE 36 HG12 -0.27 -0.01 -0.20 -0.04 1.49 0.97 1nwbA6 ILE 36 HG13 -0.68 0.06 -0.09 -0.04 1.21 0.45 1nwbA6 ILE 36 HG23 -0.57 0.03 -0.15 -0.04 0.93 0.20 1nwbA6 ILE 36 HD13 0.06 0.00 -0.43 -0.04 0.88 0.47 1nwbA6 ARG 37 H 0.07 0.34 0.06 -0.55 8.46 8.37 1nwbA6 ARG 37 HA -0.06 0.01 0.69 -0.75 4.34 4.23 1nwbA6 ARG 37 HB2 -0.03 0.03 -0.34 -0.04 1.90 1.53 1nwbA6 ARG 37 HB3 -0.03 0.03 -0.08 -0.04 1.80 1.67 1nwbA6 ARG 37 HG2 -0.05 0.03 -0.09 -0.04 1.67 1.52 1nwbA6 ARG 37 HG3 -0.05 -0.07 0.08 -0.04 1.67 1.59 1nwbA6 ARG 37 HD2 -0.03 0.04 -0.04 -0.04 3.22 3.15 1nwbA6 ARG 37 HD3 -0.04 0.01 -0.12 -0.04 3.22 3.03 1nwbA6 VAL 38 H -0.14 0.10 0.05 -0.55 8.24 7.70 1nwbA6 VAL 38 HA -0.05 0.04 0.48 -0.75 4.13 3.85 1nwbA6 VAL 38 HB -0.54 -0.02 0.07 -0.04 2.12 1.59 1nwbA6 VAL 38 HG13 -0.70 0.05 -0.18 -0.04 0.97 0.10 1nwbA6 VAL 38 HG23 -0.58 0.00 -0.04 -0.04 0.95 0.29 1nwbA6 VAL 39 H -0.00 0.15 0.03 -0.55 8.24 7.88 1nwbA6 VAL 39 HA -0.03 0.25 0.79 -0.75 4.13 4.38 1nwbA6 VAL 39 HB -0.01 0.04 0.16 -0.04 2.12 2.27 1nwbA6 VAL 39 HG13 0.02 -0.02 -0.23 -0.04 0.97 0.69 1nwbA6 VAL 39 HG23 -0.04 0.02 -0.06 -0.04 0.95 0.82 1nwbA6 PRO 40 HA 0.22 0.08 0.44 -0.51 4.44 4.68 1nwbA6 PRO 40 HB2 0.06 0.04 0.16 -0.04 2.28 2.50 1nwbA6 PRO 40 HB3 0.02 0.03 0.05 -0.04 2.02 2.09 1nwbA6 PRO 40 HG2 0.01 0.03 0.11 -0.04 2.03 2.14 1nwbA6 PRO 40 HG3 -0.02 0.05 0.07 -0.04 2.03 2.09 1nwbA6 PRO 40 HD2 0.00 0.09 0.12 -0.04 3.68 3.85 1nwbA6 PRO 40 HD3 -0.03 0.23 0.22 -0.04 3.65 4.04 1nwbA6 GLY 41 H 0.28 0.29 0.17 -0.55 8.43 8.62 1nwbA6 GLY 41 HA2 0.05 0.19 0.73 -0.51 4.01 4.47 1nwbA6 GLY 41 HA3 0.04 0.01 0.21 -0.51 4.01 3.77 1nwbA6 GLY 42 H 0.02 0.13 0.17 -0.55 8.43 8.21 1nwbA6 GLY 42 HA2 -0.15 0.01 0.38 -0.51 4.01 3.75 1nwbA6 GLY 42 HA3 -0.26 0.12 -0.10 -0.51 4.01 3.26 1nwbA6 CYS 43 H -0.16 0.14 0.31 -0.55 8.50 8.25 1nwbA6 CYS 43 HA -0.21 0.15 0.44 -0.75 4.58 4.20 1nwbA6 CYS 43 HB2 -0.06 0.01 0.11 -0.04 2.97 2.99 1nwbA6 CYS 43 HB3 -0.06 0.09 0.15 -0.04 2.97 3.11 1nwbA6 SER 44 H -0.19 -0.13 -0.11 -0.55 8.46 7.47 1nwbA6 SER 44 HA -0.10 0.29 0.94 -0.75 4.49 4.86 1nwbA6 SER 44 HB2 -0.07 -0.04 -0.00 -0.04 3.95 3.80 1nwbA6 SER 44 HB3 -0.07 -0.01 -0.00 -0.04 3.93 3.81 1nwbA6 GLY 45 H -0.22 -0.13 -0.14 -0.55 8.43 7.39 1nwbA6 GLY 45 HA2 -0.03 0.19 0.58 -0.51 4.01 4.24 1nwbA6 GLY 45 HA3 -0.03 0.04 0.28 -0.51 4.01 3.79 1nwbA6 PHE 46 H 0.13 0.26 0.04 -0.55 8.34 8.22 1nwbA6 PHE 46 HA 0.02 -0.15 0.64 -0.75 4.62 4.38 1nwbA6 PHE 46 HB2 0.05 0.02 0.19 -0.04 3.15 3.37 1nwbA6 PHE 46 HB3 -0.06 0.06 0.04 -0.04 3.06 3.06 1nwbA6 PHE 46 HD2 0.14 -0.06 0.06 -0.04 7.28 7.38 1nwbA6 PHE 46 HE2 0.08 -0.03 -0.11 -0.04 7.38 7.28 1nwbA6 PHE 46 HZ 0.07 -0.02 -0.06 -0.04 7.32 7.27 1nwbA6 GLN 47 H 0.05 0.14 0.35 -0.55 8.47 8.47 1nwbA6 GLN 47 HA 0.03 0.12 0.64 -0.75 4.36 4.40 1nwbA6 GLN 47 HB2 0.01 -0.04 -0.33 -0.04 2.15 1.75 1nwbA6 GLN 47 HB3 0.01 -0.07 -0.06 -0.04 2.02 1.86 1nwbA6 GLN 47 HG2 0.02 -0.10 0.28 -0.04 2.40 2.57 1nwbA6 GLN 47 HG3 0.07 0.11 0.11 -0.04 2.39 2.64 1nwbA6 GLN 47 HE21 0.01 0.20 0.26 -0.04 6.97 7.41 1nwbA6 GLN 47 HE22 -0.02 -0.08 0.17 -0.04 7.69 7.72 1nwbA6 TYR 48 H -0.01 0.19 0.09 -0.55 8.29 8.02 1nwbA6 TYR 48 HA -0.10 0.08 0.73 -0.75 4.56 4.52 1nwbA6 TYR 48 HB2 -0.03 -0.09 -0.15 -0.04 3.06 2.75 1nwbA6 TYR 48 HB3 -0.05 -0.06 -0.20 -0.04 2.98 2.63 1nwbA6 TYR 48 HD2 0.08 0.09 -0.07 -0.04 7.15 7.22 1nwbA6 TYR 48 HE2 0.26 0.03 -0.08 -0.04 6.85 7.01 1nwbA6 ALA 49 H -0.25 0.15 0.26 -0.55 8.40 8.01 1nwbA6 ALA 49 HA -1.68 0.02 0.54 -0.75 4.34 2.47 1nwbA6 ALA 49 HB3 -0.99 0.04 0.11 -0.04 1.41 0.53 1nwbA6 MET 50 H -0.12 0.05 0.12 -0.55 8.47 7.98 1nwbA6 MET 50 HA 0.06 0.33 0.72 -0.75 4.52 4.87 1nwbA6 MET 50 HB2 0.30 -0.00 0.03 -0.04 2.15 2.44 1nwbA6 MET 50 HB3 0.11 -0.08 0.01 -0.04 2.03 2.03 1nwbA6 MET 50 HG2 0.09 -0.03 -0.11 -0.04 2.63 2.53 1nwbA6 MET 50 HG3 0.21 0.10 -0.20 -0.04 2.56 2.63 1nwbA6 MET 50 HE3 0.26 -0.02 -0.16 -0.04 2.10 2.15 1nwbA6 GLY 51 H 0.05 0.06 0.09 -0.55 8.43 8.09 1nwbA6 GLY 51 HA2 0.15 0.02 0.40 -0.51 4.01 4.07 1nwbA6 GLY 51 HA3 0.03 0.13 0.32 -0.51 4.01 3.98 1nwbA6 PHE 52 H 0.45 0.14 0.06 -0.55 8.34 8.43 1nwbA6 PHE 52 HA -0.02 0.15 0.33 -0.75 4.62 4.33 1nwbA6 PHE 52 HB2 -0.01 -0.00 0.02 -0.04 3.15 3.12 1nwbA6 PHE 52 HB3 -0.00 -0.05 0.05 -0.04 3.06 3.01 1nwbA6 PHE 52 HD2 0.00 -0.00 -0.03 -0.04 7.28 7.20 1nwbA6 PHE 52 HE2 0.00 0.01 -0.03 -0.04 7.38 7.32 1nwbA6 PHE 52 HZ 0.00 -0.00 -0.02 -0.04 7.32 7.27 1nwbA6 ASP 53 H -0.03 0.44 0.31 -0.55 8.40 8.56 1nwbA6 ASP 53 HA -0.31 0.18 0.78 -0.75 4.63 4.52 1nwbA6 ASP 53 HB2 -0.08 0.07 0.10 -0.04 2.71 2.77 1nwbA6 ASP 53 HB3 -0.06 0.04 -0.02 -0.04 2.70 2.63 1nwbA6 ASP 54 H -0.11 0.10 0.15 -0.55 8.40 7.99 1nwbA6 ASP 54 HA -0.02 0.11 0.42 -0.75 4.63 4.39 1nwbA6 ASP 54 HB2 -0.05 -0.04 0.17 -0.04 2.71 2.74 1nwbA6 ASP 54 HB3 -0.02 0.02 -0.06 -0.04 2.70 2.60 1nwbA6 THR 55 H -0.03 0.17 0.01 -0.55 8.28 7.88 1nwbA6 THR 55 HA 0.00 0.12 0.36 -0.75 4.39 4.12 1nwbA6 THR 55 HB -0.00 0.12 -0.35 -0.04 4.32 4.05 1nwbA6 THR 55 HG23 -0.01 0.07 -0.16 -0.04 1.22 1.08 1nwbA6 VAL 56 H -0.00 0.13 0.09 -0.55 8.24 7.91 1nwbA6 VAL 56 HA -0.01 0.09 0.54 -0.75 4.13 4.00 1nwbA6 VAL 56 HB -0.00 -0.01 0.06 -0.04 2.12 2.13 1nwbA6 VAL 56 HG13 -0.00 0.07 -0.11 -0.04 0.97 0.90 1nwbA6 VAL 56 HG23 0.01 -0.01 0.02 -0.04 0.95 0.92 1nwbA6 GLU 57 H 0.00 0.06 0.11 -0.55 8.60 8.22 1nwbA6 GLU 57 HA -0.00 0.21 0.50 -0.75 4.29 4.24 1nwbA6 GLU 57 HB2 0.02 -0.10 -0.12 -0.04 2.09 1.84 1nwbA6 GLU 57 HB3 0.01 0.02 0.06 -0.04 1.99 2.04 1nwbA6 GLU 57 HG2 -0.00 0.09 -0.05 -0.04 2.34 2.33 1nwbA6 GLU 57 HG3 0.00 -0.03 0.04 -0.04 2.34 2.31 1nwbA6 GLU 58 H 0.00 0.18 0.07 -0.55 8.60 8.31 1nwbA6 GLU 58 HA -0.00 0.19 0.58 -0.75 4.29 4.31 1nwbA6 GLU 58 HB2 0.00 0.00 0.10 -0.04 2.09 2.15 1nwbA6 GLU 58 HB3 0.00 0.02 0.11 -0.04 1.99 2.08 1nwbA6 GLU 58 HG2 -0.00 0.00 0.13 -0.04 2.34 2.43 1nwbA6 GLU 58 HG3 -0.00 0.03 0.09 -0.04 2.34 2.41 1nwbA6 GLY 59 H 0.01 -0.04 -0.91 -0.55 8.43 6.94 1nwbA6 GLY 59 HA2 -0.00 0.10 0.28 -0.51 4.01 3.87 1nwbA6 GLY 59 HA3 0.02 0.08 0.40 -0.51 4.01 4.00 1nwbA6 ASP 60 H 0.01 0.29 0.05 -0.55 8.40 8.21 1nwbA6 ASP 60 HA 0.09 0.26 1.01 -0.75 4.63 5.23 1nwbA6 ASP 60 HB2 0.02 -0.20 -0.01 -0.04 2.71 2.48 1nwbA6 ASP 60 HB3 0.03 0.03 -0.10 -0.04 2.70 2.63 1nwbA6 HIS 61 H 0.25 0.36 0.13 -0.55 8.41 8.60 1nwbA6 HIS 61 HA 0.03 0.09 0.44 -0.75 4.63 4.43 1nwbA6 HIS 61 HB2 0.27 0.12 0.17 -0.04 3.26 3.78 1nwbA6 HIS 61 HB3 0.28 -0.06 0.05 -0.04 3.20 3.43 1nwbA6 HIS 61 HD2 0.08 0.00 -0.07 -0.04 6.97 6.94 1nwbA6 HIS 61 HE1 -0.88 0.00 -0.11 -0.04 7.75 6.72 1nwbA6 VAL 62 H -0.01 0.25 0.39 -0.55 8.24 8.32 1nwbA6 VAL 62 HA 0.09 0.25 0.81 -0.75 4.13 4.53 1nwbA6 VAL 62 HB 0.01 0.05 0.28 -0.04 2.12 2.42 1nwbA6 VAL 62 HG13 0.02 -0.02 0.04 -0.04 0.97 0.98 1nwbA6 VAL 62 HG23 0.02 0.03 0.06 -0.04 0.95 1.02 1nwbA6 PHE 63 H 0.23 0.52 0.24 -0.55 8.34 8.78 1nwbA6 PHE 63 HA 0.11 0.18 1.07 -0.75 4.62 5.22 1nwbA6 PHE 63 HB2 0.13 -0.02 -0.09 -0.04 3.15 3.13 1nwbA6 PHE 63 HB3 0.25 -0.07 -0.00 -0.04 3.06 3.19 1nwbA6 PHE 63 HD2 0.12 -0.09 -0.02 -0.04 7.28 7.25 1nwbA6 PHE 63 HE2 0.07 -0.03 -0.08 -0.04 7.38 7.30 1nwbA6 PHE 63 HZ 0.09 -0.06 0.13 -0.04 7.32 7.44 1nwbA6 GLU 64 H -0.18 0.15 0.17 -0.55 8.60 8.20 1nwbA6 GLU 64 HA 0.04 0.08 0.67 -0.75 4.29 4.33 1nwbA6 GLU 64 HB2 -0.15 -0.03 0.18 -0.04 2.09 2.05 1nwbA6 GLU 64 HB3 -0.05 0.06 0.09 -0.04 1.99 2.05 1nwbA6 GLU 64 HG2 -0.01 0.00 0.00 -0.04 2.34 2.30 1nwbA6 GLU 64 HG3 -0.03 -0.01 0.05 -0.04 2.34 2.32 1nwbA6 TYR 65 H 0.20 0.99 0.42 -0.55 8.29 9.34 1nwbA6 TYR 65 HA -0.07 0.18 0.74 -0.75 4.56 4.66 1nwbA6 TYR 65 HB2 0.01 0.14 -0.12 -0.04 3.06 3.05 1nwbA6 TYR 65 HB3 0.03 -0.14 0.03 -0.04 2.98 2.86 1nwbA6 TYR 65 HD2 0.07 0.04 -0.29 -0.04 7.15 6.92 1nwbA6 TYR 65 HE2 0.26 -0.04 -0.15 -0.04 6.85 6.88 1nwbA6 ASP 66 H 0.13 0.15 0.07 -0.55 8.40 8.20 1nwbA6 ASP 66 HA 0.02 0.10 0.43 -0.75 4.63 4.42 1nwbA6 ASP 66 HB2 0.05 -0.00 0.17 -0.04 2.71 2.88 1nwbA6 ASP 66 HB3 0.06 0.00 0.23 -0.04 2.70 2.95 1nwbA6 GLY 67 H 0.03 0.66 0.36 -0.55 8.43 8.94 1nwbA6 GLY 67 HA2 0.02 0.01 0.31 -0.51 4.01 3.84 1nwbA6 GLY 67 HA3 0.02 0.08 0.54 -0.51 4.01 4.14 1nwbA6 VAL 68 H 0.08 0.22 -0.21 -0.55 8.24 7.77 1nwbA6 VAL 68 HA 0.01 0.17 0.56 -0.75 4.13 4.12 1nwbA6 VAL 68 HB 0.08 -0.16 -0.21 -0.04 2.12 1.78 1nwbA6 VAL 68 HG13 -0.05 0.02 0.09 -0.04 0.97 0.99 1nwbA6 VAL 68 HG23 0.03 0.05 -0.40 -0.04 0.95 0.59 1nwbA6 LYS 69 H -0.03 0.32 0.09 -0.55 8.42 8.25 1nwbA6 LYS 69 HA 0.01 0.13 0.90 -0.75 4.32 4.60 1nwbA6 LYS 69 HB2 -0.01 0.01 -0.07 -0.04 1.87 1.77 1nwbA6 LYS 69 HB3 -0.02 -0.01 -0.10 -0.04 1.79 1.62 1nwbA6 LYS 69 HG2 0.01 0.01 -0.01 -0.04 1.46 1.44 1nwbA6 LYS 69 HG3 0.00 0.00 -0.10 -0.04 1.46 1.33 1nwbA6 LYS 69 HD2 0.00 -0.00 -0.07 -0.04 1.69 1.58 1nwbA6 LYS 69 HD3 0.01 0.02 -0.04 -0.04 1.68 1.63 1nwbA6 LYS 69 HE2 0.01 -0.00 -0.03 -0.04 2.99 2.92 1nwbA6 LYS 69 HE3 0.00 0.00 -0.05 -0.04 2.99 2.90 1nwbA6 VAL 70 H 0.01 0.27 0.24 -0.55 8.24 8.21 1nwbA6 VAL 70 HA -0.16 0.21 0.70 -0.75 4.13 4.13 1nwbA6 VAL 70 HB -0.08 0.22 -0.01 -0.04 2.12 2.21 1nwbA6 VAL 70 HG13 -0.07 0.01 -0.12 -0.04 0.97 0.75 1nwbA6 VAL 70 HG23 -1.32 -0.04 -0.12 -0.04 0.95 -0.56 1nwbA6 VAL 71 H -0.07 0.56 0.25 -0.55 8.24 8.44 1nwbA6 VAL 71 HA 0.06 0.38 0.74 -0.75 4.13 4.56 1nwbA6 VAL 71 HB 0.03 -0.04 -0.17 -0.04 2.12 1.90 1nwbA6 VAL 71 HG13 -0.00 0.01 -0.44 -0.04 0.97 0.49 1nwbA6 VAL 71 HG23 -0.01 -0.01 -0.08 -0.04 0.95 0.80 1nwbA6 ILE 72 H 0.06 0.58 0.22 -0.55 8.25 8.55 1nwbA6 ILE 72 HA -0.13 -0.01 0.90 -0.75 4.18 4.20 1nwbA6 ILE 72 HB -0.06 -0.00 0.06 -0.04 1.89 1.85 1nwbA6 ILE 72 HG12 -0.70 0.00 -0.13 -0.04 1.49 0.62 1nwbA6 ILE 72 HG13 -0.15 0.03 -0.02 -0.04 1.21 1.03 1nwbA6 ILE 72 HG23 -0.20 0.03 -0.06 -0.04 0.93 0.66 1nwbA6 ILE 72 HD13 -0.50 0.01 -0.12 -0.04 0.88 0.23 1nwbA6 ASP 73 H -0.06 0.18 0.22 -0.55 8.40 8.20 1nwbA6 ASP 73 HA 0.05 0.18 0.57 -0.75 4.63 4.67 1nwbA6 ASP 73 HB2 0.00 0.09 0.22 -0.04 2.71 2.98 1nwbA6 ASP 73 HB3 0.09 -0.28 0.14 -0.04 2.70 2.61 1nwbA6 PRO 74 HA -0.01 0.15 0.56 -0.51 4.44 4.63 1nwbA6 PRO 74 HB2 -0.13 0.07 0.03 -0.04 2.28 2.21 1nwbA6 PRO 74 HB3 0.03 0.08 0.13 -0.04 2.02 2.22 1nwbA6 PRO 74 HG2 0.10 0.05 0.10 -0.04 2.03 2.24 1nwbA6 PRO 74 HG3 0.07 0.15 0.14 -0.04 2.03 2.35 1nwbA6 PRO 74 HD2 0.15 0.05 0.28 -0.04 3.68 4.11 1nwbA6 PRO 74 HD3 0.09 0.21 0.31 -0.04 3.65 4.21 1nwbA6 PHE 75 H 0.20 0.08 -0.06 -0.55 8.34 8.01 1nwbA6 PHE 75 HA 0.00 0.24 0.67 -0.75 4.62 4.78 1nwbA6 PHE 75 HB2 -0.00 -0.06 0.11 -0.04 3.15 3.15 1nwbA6 PHE 75 HB3 0.02 0.06 -0.05 -0.04 3.06 3.05 1nwbA6 PHE 75 HD2 0.01 -0.01 0.03 -0.04 7.28 7.26 1nwbA6 PHE 75 HE2 -0.00 0.01 -0.01 -0.04 7.38 7.35 1nwbA6 PHE 75 HZ -0.00 0.01 -0.01 -0.04 7.32 7.28 1nwbA6 SER 76 H 0.09 -0.04 -0.23 -0.55 8.46 7.73 1nwbA6 SER 76 HA 0.13 0.21 0.59 -0.75 4.49 4.67 1nwbA6 SER 76 HB2 -0.03 -0.01 0.00 -0.04 3.95 3.86 1nwbA6 SER 76 HB3 -0.06 -0.02 -0.04 -0.04 3.93 3.77 1nwbA6 MET 77 H -0.06 0.18 -0.41 -0.55 8.47 7.63 1nwbA6 MET 77 HA -0.21 0.03 0.30 -0.75 4.52 3.88 1nwbA6 MET 77 HB2 -0.19 0.09 0.19 -0.04 2.15 2.19 1nwbA6 MET 77 HB3 -0.40 0.03 -0.05 -0.04 2.03 1.56 1nwbA6 MET 77 HG2 -0.46 -0.07 -0.04 -0.04 2.63 2.01 1nwbA6 MET 77 HG3 -0.58 -0.02 -0.07 -0.04 2.56 1.85 1nwbA6 MET 77 HE3 -0.37 0.00 -0.00 -0.04 2.10 1.69 1nwbA6 PRO 78 HA -0.12 0.07 0.44 -0.51 4.44 4.33 1nwbA6 PRO 78 HB2 -0.09 0.04 0.04 -0.04 2.28 2.23 1nwbA6 PRO 78 HB3 -0.10 -0.01 0.08 -0.04 2.02 1.95 1nwbA6 PRO 78 HG2 -0.05 0.10 -0.01 -0.04 2.03 2.02 1nwbA6 PRO 78 HG3 -0.12 0.06 0.08 -0.04 2.03 2.01 1nwbA6 PRO 78 HD2 -0.01 -0.05 -0.93 -0.04 3.68 2.65 1nwbA6 PRO 78 HD3 -0.13 0.20 -0.04 -0.04 3.65 3.64 1nwbA6 TYR 79 H 0.07 0.16 -1.20 -0.55 8.29 6.77 1nwbA6 TYR 79 HA -0.02 0.15 0.74 -0.75 4.56 4.68 1nwbA6 TYR 79 HB2 -0.03 -0.02 0.09 -0.04 3.06 3.06 1nwbA6 TYR 79 HB3 -0.03 0.03 -0.01 -0.04 2.98 2.93 1nwbA6 TYR 79 HD2 0.02 0.08 0.03 -0.04 7.15 7.24 1nwbA6 TYR 79 HE2 -0.08 -0.03 -0.01 -0.04 6.85 6.69 1nwbA6 VAL 80 H 0.01 0.33 -0.09 -0.55 8.24 7.94 1nwbA6 VAL 80 HA 0.05 0.19 0.71 -0.75 4.13 4.33 1nwbA6 VAL 80 HB 0.05 -0.02 0.08 -0.04 2.12 2.19 1nwbA6 VAL 80 HG13 0.22 0.03 -0.32 -0.04 0.97 0.86 1nwbA6 VAL 80 HG23 -0.17 -0.01 -0.06 -0.04 0.95 0.68 1nwbA6 ASN 81 H -0.06 0.07 -0.19 -0.55 8.53 7.80 1nwbA6 ASN 81 HA -0.17 0.10 0.60 -0.75 4.76 4.54 1nwbA6 ASN 81 HB2 -0.17 0.13 0.10 -0.04 2.88 2.90 1nwbA6 ASN 81 HB3 -0.09 0.00 0.00 -0.04 2.79 2.66 1nwbA6 ASN 81 HD21 -0.06 0.04 -0.12 -0.04 7.03 6.85 1nwbA6 ASN 81 HD22 -0.04 -0.05 -0.03 -0.04 7.74 7.58 1nwbA6 GLY 82 H -0.10 0.14 0.20 -0.55 8.43 8.13 1nwbA6 GLY 82 HA2 -0.06 -0.06 0.28 -0.51 4.01 3.67 1nwbA6 GLY 82 HA3 -0.05 0.01 0.35 -0.51 4.01 3.82 1nwbA6 ALA 83 H -0.21 0.31 -0.17 -0.55 8.40 7.78 1nwbA6 ALA 83 HA -0.07 0.06 0.59 -0.75 4.34 4.17 1nwbA6 ALA 83 HB3 -0.06 0.05 -0.24 -0.04 1.41 1.12 1nwbA6 GLU 84 H -0.06 0.25 0.20 -0.55 8.60 8.45 1nwbA6 GLU 84 HA -0.16 0.14 1.09 -0.75 4.29 4.61 1nwbA6 GLU 84 HB2 0.01 -0.01 0.00 -0.04 2.09 2.05 1nwbA6 GLU 84 HB3 -0.02 -0.06 0.01 -0.04 1.99 1.87 1nwbA6 GLU 84 HG2 -0.01 0.08 0.06 -0.04 2.34 2.43 1nwbA6 GLU 84 HG3 -0.00 -0.06 -0.05 -0.04 2.34 2.19 1nwbA6 LEU 85 H 0.07 0.55 0.43 -0.55 8.37 8.87 1nwbA6 LEU 85 HA 0.02 0.21 1.12 -0.75 4.35 4.94 1nwbA6 LEU 85 HB2 -0.07 0.07 -0.01 -0.04 1.64 1.58 1nwbA6 LEU 85 HB3 0.31 -0.01 0.13 -0.04 1.64 2.02 1nwbA6 LEU 85 HG 0.19 -0.16 -0.10 -0.04 1.64 1.53 1nwbA6 LEU 85 HD13 0.02 0.06 -0.17 -0.04 0.93 0.80 1nwbA6 LEU 85 HD23 0.26 0.05 -0.05 -0.04 0.89 1.10 1nwbA6 ASP 86 H 0.04 0.44 0.24 -0.55 8.40 8.56 1nwbA6 ASP 86 HA 0.08 -0.05 0.92 -0.75 4.63 4.83 1nwbA6 ASP 86 HB2 0.04 -0.00 0.00 -0.04 2.71 2.70 1nwbA6 ASP 86 HB3 0.03 -0.02 -0.01 -0.04 2.70 2.66 1nwbA6 TYR 87 H 0.16 -0.02 0.17 -0.55 8.29 8.05 1nwbA6 TYR 87 HA -0.11 0.12 0.78 -0.75 4.56 4.59 1nwbA6 TYR 87 HB2 -0.07 -0.15 0.00 -0.04 3.06 2.80 1nwbA6 TYR 87 HB3 -0.08 -0.09 -0.07 -0.04 2.98 2.70 1nwbA6 TYR 87 HD2 -0.31 -0.15 -0.14 -0.04 7.15 6.50 1nwbA6 TYR 87 HE2 -1.78 -0.08 -0.14 -0.04 6.85 4.81 1nwbA6 VAL 88 H -0.41 0.37 0.02 -0.55 8.24 7.67 1nwbA6 VAL 88 HA -0.09 0.16 0.77 -0.75 4.13 4.21 1nwbA6 VAL 88 HB -0.16 -0.00 -0.16 -0.04 2.12 1.75 1nwbA6 VAL 88 HG13 -0.07 -0.02 -0.23 -0.04 0.97 0.61 1nwbA6 VAL 88 HG23 -0.05 0.02 -0.23 -0.04 0.95 0.64 1nwbA6 VAL 89 H -0.07 0.26 0.08 -0.55 8.24 7.96 1nwbA6 VAL 89 HA -0.13 0.02 0.98 -0.75 4.13 4.24 1nwbA6 VAL 89 HB -0.02 0.03 0.14 -0.04 2.12 2.23 1nwbA6 VAL 89 HG13 -0.01 0.00 0.01 -0.04 0.97 0.92 1nwbA6 VAL 89 HG23 0.01 0.04 -0.25 -0.04 0.95 0.71 1nwbA6 ASP 90 H -0.06 0.14 0.03 -0.55 8.40 7.96 1nwbA6 ASP 90 HA 0.01 0.23 0.48 -0.75 4.63 4.59 1nwbA6 ASP 90 HB2 -0.01 0.05 -0.38 -0.04 2.71 2.34 1nwbA6 ASP 90 HB3 0.04 -0.10 0.07 -0.04 2.70 2.67 1nwbA6 PHE 91 H 0.19 0.22 0.13 -0.55 8.34 8.33 1nwbA6 PHE 91 HA -0.02 0.12 0.40 -0.75 4.62 4.37 1nwbA6 PHE 91 HB2 -0.02 -0.01 0.16 -0.04 3.15 3.24 1nwbA6 PHE 91 HB3 -0.02 0.04 -0.03 -0.04 3.06 3.01 1nwbA6 PHE 91 HD2 -0.01 -0.01 0.01 -0.04 7.28 7.23 1nwbA6 PHE 91 HE2 -0.01 0.02 0.02 -0.04 7.38 7.37 1nwbA6 PHE 91 HZ -0.00 0.02 0.02 -0.04 7.32 7.31 1nwbA6 MET 92 H 0.05 -0.10 -0.77 -0.55 8.47 7.10 1nwbA6 MET 92 HA 0.05 0.22 0.55 -0.75 4.52 4.58 1nwbA6 MET 92 HB2 -0.00 -0.12 -0.09 -0.04 2.15 1.89 1nwbA6 MET 92 HB3 -0.04 0.04 -0.07 -0.04 2.03 1.92 1nwbA6 MET 92 HG2 0.02 0.06 0.02 -0.04 2.63 2.69 1nwbA6 MET 92 HG3 0.06 0.04 -0.06 -0.04 2.56 2.56 1nwbA6 MET 92 HE3 0.01 0.01 -0.02 -0.04 2.10 2.07 1nwbA6 GLY 93 H -0.06 0.31 -0.55 -0.55 8.43 7.59 1nwbA6 GLY 93 HA2 -0.06 -0.02 0.34 -0.51 4.01 3.76 1nwbA6 GLY 93 HA3 -0.05 0.06 0.28 -0.51 4.01 3.79 1nwbA6 GLY 94 H -0.08 -0.09 0.08 -0.55 8.43 7.79 1nwbA6 GLY 94 HA2 -0.28 0.09 0.54 -0.51 4.01 3.85 1nwbA6 GLY 94 HA3 -0.01 -0.01 0.36 -0.51 4.01 3.84 1nwbA6 GLY 95 H -0.49 0.28 0.07 -0.55 8.43 7.75 1nwbA6 GLY 95 HA2 -0.32 0.27 0.85 -0.51 4.01 4.30 1nwbA6 GLY 95 HA3 -0.21 -0.05 0.29 -0.51 4.01 3.52 1nwbA6 PHE 96 H 0.21 0.20 0.18 -0.55 8.34 8.39 1nwbA6 PHE 96 HA -0.06 0.13 0.97 -0.75 4.62 4.91 1nwbA6 PHE 96 HB2 -0.04 0.01 -0.07 -0.04 3.15 3.01 1nwbA6 PHE 96 HB3 -0.05 0.05 -0.16 -0.04 3.06 2.86 1nwbA6 PHE 96 HD2 0.08 0.01 0.00 -0.04 7.28 7.33 1nwbA6 PHE 96 HE2 0.13 0.04 0.04 -0.04 7.38 7.55 1nwbA6 PHE 96 HZ 0.16 0.10 0.02 -0.04 7.32 7.56 1nwbA6 THR 97 H 0.06 0.49 0.22 -0.55 8.28 8.50 1nwbA6 THR 97 HA 0.01 0.08 0.76 -0.75 4.39 4.49 1nwbA6 THR 97 HB -0.02 0.07 -0.06 -0.04 4.32 4.27 1nwbA6 THR 97 HG23 -0.01 0.03 -0.11 -0.04 1.22 1.09 1nwbA6 ILE 98 H 0.01 0.17 0.15 -0.55 8.25 8.03 1nwbA6 ILE 98 HA 0.01 0.18 0.99 -0.75 4.18 4.61 1nwbA6 ILE 98 HB 0.05 -0.03 0.03 -0.04 1.89 1.90 1nwbA6 ILE 98 HG12 0.00 -0.15 -0.18 -0.04 1.49 1.13 1nwbA6 ILE 98 HG13 0.14 0.16 -0.10 -0.04 1.21 1.36 1nwbA6 ILE 98 HG23 0.07 0.03 -0.09 -0.04 0.93 0.91 1nwbA6 ILE 98 HD13 -0.10 0.02 -0.07 -0.04 0.88 0.69 1nwbA6 ARG 99 H 0.01 0.44 0.17 -0.55 8.46 8.53 1nwbA6 ARG 99 HA 0.01 0.20 1.03 -0.75 4.34 4.82 1nwbA6 ARG 99 HB2 0.01 -0.06 -0.10 -0.04 1.90 1.71 1nwbA6 ARG 99 HB3 0.01 -0.04 0.10 -0.04 1.80 1.82 1nwbA6 ARG 99 HG2 0.00 0.13 -0.10 -0.04 1.67 1.65 1nwbA6 ARG 99 HG3 0.00 -0.02 -0.05 -0.04 1.67 1.56 1nwbA6 ARG 99 HD2 0.00 -0.05 -0.12 -0.04 3.22 3.02 1nwbA6 ARG 99 HD3 0.00 0.05 -0.14 -0.04 3.22 3.09 1nwbA6 ASN 100 H 0.01 0.16 0.06 -0.55 8.53 8.21 1nwbA6 ASN 100 HA 0.00 0.18 0.57 -0.75 4.76 4.76 1nwbA6 ASN 100 HB2 0.01 -0.02 0.10 -0.04 2.88 2.94 1nwbA6 ASN 100 HB3 0.00 -0.04 0.03 -0.04 2.79 2.75 1nwbA6 ASN 100 HD21 0.03 -0.06 -0.02 -0.04 7.03 6.94 1nwbA6 ASN 100 HD22 0.01 0.06 -0.01 -0.04 7.74 7.76 1nwbA6 PRO 101 HA -0.00 0.12 0.32 -0.51 4.44 4.36 1nwbA6 PRO 101 HB2 -0.00 0.01 0.08 -0.04 2.28 2.33 1nwbA6 PRO 101 HB3 -0.00 -0.01 0.05 -0.04 2.02 2.01 1nwbA6 PRO 101 HG2 -0.01 0.07 0.13 -0.04 2.03 2.17 1nwbA6 PRO 101 HG3 -0.02 0.02 0.10 -0.04 2.03 2.09 1nwbA6 PRO 101 HD2 -0.01 0.13 0.23 -0.04 3.68 3.98 1nwbA6 PRO 101 HD3 -0.01 0.17 0.39 -0.04 3.65 4.15