============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. HIS 5 0.900 18.573 -8.444 7.983 -99.200 -91.000 TYR 57 0.840 44.475 -1.773 7.842 -99.200 -91.000 TYR 61 0.840 35.392 -4.313 16.681 -99.200 -91.000 TYR 69 0.840 23.686 -2.841 16.883 -99.200 -91.000 PHE 75 1.000 42.895 -0.883 2.905 -99.200 -91.000 PHE 85 1.000 39.630 14.197 5.380 -99.200 -91.000 HIS 103 0.900 38.504 19.147 7.871 -99.200 -91.000 TRP 113 1.040 31.968 -6.643 -1.635 -99.200 -91.000 TRP6 113 1.020 34.319 -6.358 -1.628 -99.200 -91.000 TYR 139 0.840 31.071 2.815 1.325 -99.200 -91.000 HIS 143 0.900 36.715 16.040 -2.180 -99.200 -91.000 PHE 154 1.000 33.582 -7.883 6.560 -99.200 -91.000 PHE 155 1.000 26.642 -2.788 7.247 -99.200 -91.000 PHE 160 1.000 22.299 -3.823 11.609 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nwiE1 LEU 1 HA 0.28 -0.15 0.20 -0.75 4.35 3.93 2nwiE1 LEU 1 HB2 0.07 0.01 0.03 -0.04 1.64 1.70 2nwiE1 LEU 1 HB3 0.12 0.04 -0.13 -0.04 1.64 1.62 2nwiE1 LEU 1 HG 0.06 -0.06 -0.06 -0.04 1.64 1.53 2nwiE1 LEU 1 HD13 0.02 -0.00 -0.01 -0.04 0.93 0.89 2nwiE1 LEU 1 HD23 0.05 0.01 -0.12 -0.04 0.89 0.79 2nwiE1 ASN 2 H 0.45 0.02 0.08 -0.55 8.53 8.53 2nwiE1 ASN 2 HA 0.03 0.26 0.76 -0.75 4.76 5.04 2nwiE1 ASN 2 HB2 -0.05 -0.03 0.20 -0.04 2.88 2.96 2nwiE1 ASN 2 HB3 -0.00 0.13 0.11 -0.04 2.79 2.98 2nwiE1 ASN 2 HD21 -0.39 0.01 0.03 -0.04 7.03 6.64 2nwiE1 ASN 2 HD22 -0.11 0.13 0.04 -0.04 7.74 7.76 2nwiE1 ALA 3 H -0.04 0.20 0.15 -0.55 8.40 8.16 2nwiE1 ALA 3 HA -0.01 0.14 0.33 -0.75 4.34 4.04 2nwiE1 ALA 3 HB3 -0.02 0.03 0.09 -0.04 1.41 1.47 2nwiE1 ILE 4 H -0.11 0.09 -0.10 -0.55 8.25 7.58 2nwiE1 ILE 4 HA -0.06 0.12 0.40 -0.75 4.18 3.88 2nwiE1 ILE 4 HB -0.14 -0.05 0.03 -0.04 1.89 1.70 2nwiE1 ILE 4 HG12 -0.06 -0.07 0.08 -0.04 1.49 1.40 2nwiE1 ILE 4 HG13 0.02 0.09 0.03 -0.04 1.21 1.31 2nwiE1 ILE 4 HG23 0.01 0.03 -0.09 -0.04 0.93 0.84 2nwiE1 ILE 4 HD13 -0.01 0.02 -0.04 -0.04 0.88 0.81 2nwiE1 HIS 5 H -0.32 0.05 -0.19 -0.55 8.41 7.40 2nwiE1 HIS 5 HA -0.10 0.06 0.39 -0.75 4.63 4.22 2nwiE1 HIS 5 HB2 0.01 0.13 0.01 -0.04 3.26 3.38 2nwiE1 HIS 5 HB3 0.02 0.05 -0.05 -0.04 3.20 3.17 2nwiE1 HIS 5 HD2 -0.00 0.01 -0.02 -0.04 6.97 6.91 2nwiE1 HIS 5 HE1 0.08 0.08 0.01 -0.04 7.75 7.87 2nwiE1 ARG 6 H 0.05 0.40 -0.37 -0.55 8.46 7.99 2nwiE1 ARG 6 HA 0.04 0.06 0.43 -0.75 4.34 4.12 2nwiE1 ARG 6 HB2 0.01 0.07 0.06 -0.04 1.90 2.00 2nwiE1 ARG 6 HB3 0.02 -0.03 -0.01 -0.04 1.80 1.75 2nwiE1 ARG 6 HG2 0.05 -0.04 -0.09 -0.04 1.67 1.55 2nwiE1 ARG 6 HG3 0.06 0.24 -0.16 -0.04 1.67 1.77 2nwiE1 ARG 6 HD2 0.02 -0.04 -0.05 -0.04 3.22 3.12 2nwiE1 ARG 6 HD3 0.04 0.07 -0.08 -0.04 3.22 3.20 2nwiE1 ILE 7 H -0.02 0.45 -0.11 -0.55 8.25 8.02 2nwiE1 ILE 7 HA -0.03 0.01 0.50 -0.75 4.18 3.91 2nwiE1 ILE 7 HB -0.06 0.09 0.22 -0.04 1.89 2.10 2nwiE1 ILE 7 HG12 -0.03 -0.04 0.02 -0.04 1.49 1.40 2nwiE1 ILE 7 HG13 -0.02 0.09 0.06 -0.04 1.21 1.29 2nwiE1 ILE 7 HG23 -0.06 -0.02 -0.16 -0.04 0.93 0.65 2nwiE1 ILE 7 HD13 -0.03 -0.03 -0.06 -0.04 0.88 0.73 2nwiE1 LEU 8 H -0.10 0.67 -0.04 -0.55 8.37 8.35 2nwiE1 LEU 8 HA -0.16 -0.02 0.29 -0.75 4.35 3.70 2nwiE1 LEU 8 HB2 -0.13 0.08 0.08 -0.04 1.64 1.62 2nwiE1 LEU 8 HB3 -0.24 -0.03 -0.03 -0.04 1.64 1.31 2nwiE1 LEU 8 HG -0.39 0.09 -0.04 -0.04 1.64 1.26 2nwiE1 LEU 8 HD13 -1.29 -0.02 -0.12 -0.04 0.93 -0.54 2nwiE1 LEU 8 HD23 -0.74 -0.01 -0.07 -0.04 0.89 0.02 2nwiE1 MET 9 H 0.01 0.30 -0.59 -0.55 8.47 7.64 2nwiE1 MET 9 HA 0.08 0.07 0.45 -0.75 4.52 4.36 2nwiE1 MET 9 HB2 0.04 0.09 0.10 -0.04 2.15 2.34 2nwiE1 MET 9 HB3 0.05 -0.03 -0.04 -0.04 2.03 1.97 2nwiE1 MET 9 HG2 0.09 -0.05 -0.13 -0.04 2.63 2.50 2nwiE1 MET 9 HG3 0.07 0.15 -0.05 -0.04 2.56 2.70 2nwiE1 MET 9 HE3 0.07 -0.04 -0.22 -0.04 2.10 1.88 2nwiE1 THR 10 H -0.00 0.33 -0.08 -0.55 8.28 7.99 2nwiE1 THR 10 HA 0.00 0.20 0.87 -0.75 4.39 4.71 2nwiE1 THR 10 HB -0.01 -0.08 0.05 -0.04 4.32 4.25 2nwiE1 THR 10 HG23 0.01 -0.01 -0.08 -0.04 1.22 1.10 2nwiE1 THR 11 H -0.03 0.34 -0.09 -0.55 8.28 7.95 2nwiE1 THR 11 HA -0.05 -0.05 0.16 -0.75 4.39 3.70 2nwiE1 THR 11 HB -0.06 0.28 0.04 -0.04 4.32 4.55 2nwiE1 THR 11 HG23 -0.08 0.04 -0.20 -0.04 1.22 0.94 2nwiE1 ASP 12 H -0.06 0.08 0.17 -0.55 8.40 8.04 2nwiE1 ASP 12 HA -0.17 0.20 0.75 -0.75 4.63 4.66 2nwiE1 ASP 12 HB2 -0.08 -0.05 0.16 -0.04 2.71 2.70 2nwiE1 ASP 12 HB3 -0.08 0.09 0.09 -0.04 2.70 2.76 2nwiE1 GLY 13 H -0.07 -0.01 -0.15 -0.55 8.43 7.66 2nwiE1 GLY 13 HA2 -0.04 0.16 0.56 -0.51 4.01 4.18 2nwiE1 GLY 13 HA3 -0.04 0.01 0.24 -0.51 4.01 3.70 2nwiE1 SER 14 H -0.02 0.13 0.08 -0.55 8.46 8.09 2nwiE1 SER 14 HA 0.00 0.08 0.27 -0.75 4.49 4.08 2nwiE1 SER 14 HB2 0.00 0.13 0.09 -0.04 3.95 4.12 2nwiE1 SER 14 HB3 -0.01 0.04 0.14 -0.04 3.93 4.05 2nwiE1 ILE 15 H 0.03 0.19 0.13 -0.55 8.25 8.06 2nwiE1 ILE 15 HA -0.06 0.16 0.47 -0.75 4.18 3.99 2nwiE1 ILE 15 HB 0.13 -0.06 0.04 -0.04 1.89 1.96 2nwiE1 ILE 15 HG12 0.09 0.04 -0.02 -0.04 1.49 1.56 2nwiE1 ILE 15 HG13 0.33 0.04 -0.07 -0.04 1.21 1.47 2nwiE1 ILE 15 HG23 0.05 0.01 -0.17 -0.04 0.93 0.77 2nwiE1 ILE 15 HD13 -0.14 0.03 -0.12 -0.04 0.88 0.61 2nwiE1 THR 16 H 0.04 0.08 -0.09 -0.55 8.28 7.76 2nwiE1 THR 16 HA 0.04 0.12 0.33 -0.75 4.39 4.12 2nwiE1 THR 16 HB 0.02 -0.02 -0.01 -0.04 4.32 4.27 2nwiE1 THR 16 HG23 0.01 0.03 -0.07 -0.04 1.22 1.16 2nwiE1 ALA 17 H -0.00 0.04 -0.43 -0.55 8.40 7.46 2nwiE1 ALA 17 HA -0.01 0.07 0.31 -0.75 4.34 3.95 2nwiE1 ALA 17 HB3 -0.01 0.06 0.03 -0.04 1.41 1.44 2nwiE1 ILE 18 H -0.03 0.33 -0.27 -0.55 8.25 7.74 2nwiE1 ILE 18 HA -0.02 0.02 0.36 -0.75 4.18 3.78 2nwiE1 ILE 18 HB -0.07 0.11 0.10 -0.04 1.89 1.99 2nwiE1 ILE 18 HG12 -0.06 -0.03 -0.05 -0.04 1.49 1.31 2nwiE1 ILE 18 HG13 -0.05 -0.04 -0.05 -0.04 1.21 1.03 2nwiE1 ILE 18 HG23 -0.05 -0.00 -0.17 -0.04 0.93 0.67 2nwiE1 ILE 18 HD13 -0.10 -0.00 -0.20 -0.04 0.88 0.54 2nwiE1 ILE 19 H 0.00 0.51 -0.16 -0.55 8.25 8.05 2nwiE1 ILE 19 HA -0.00 0.05 0.45 -0.75 4.18 3.93 2nwiE1 ILE 19 HB -0.02 0.05 0.06 -0.04 1.89 1.94 2nwiE1 ILE 19 HG12 0.28 0.03 -0.07 -0.04 1.49 1.69 2nwiE1 ILE 19 HG13 0.08 0.15 -0.01 -0.04 1.21 1.39 2nwiE1 ILE 19 HG23 -0.31 0.00 -0.21 -0.04 0.93 0.37 2nwiE1 ILE 19 HD13 0.18 -0.03 -0.21 -0.04 0.88 0.78 2nwiE1 GLU 20 H -0.04 0.57 -0.08 -0.55 8.60 8.49 2nwiE1 GLU 20 HA -0.09 0.24 0.51 -0.75 4.29 4.20 2nwiE1 GLU 20 HB2 -0.03 0.02 0.14 -0.04 2.09 2.18 2nwiE1 GLU 20 HB3 -0.04 -0.02 0.02 -0.04 1.99 1.91 2nwiE1 GLU 20 HG2 -0.04 0.05 0.18 -0.04 2.34 2.49 2nwiE1 GLU 20 HG3 -0.03 0.16 0.09 -0.04 2.34 2.52 2nwiE1 ALA 21 H -0.04 0.62 -0.11 -0.55 8.40 8.33 2nwiE1 ALA 21 HA -0.03 -0.01 0.35 -0.75 4.34 3.90 2nwiE1 ALA 21 HB3 -0.02 0.01 0.09 -0.04 1.41 1.45 2nwiE1 VAL 22 H -0.04 0.51 -0.15 -0.55 8.24 8.01 2nwiE1 VAL 22 HA -0.02 0.00 0.34 -0.75 4.13 3.70 2nwiE1 VAL 22 HB -0.00 0.09 0.16 -0.04 2.12 2.32 2nwiE1 VAL 22 HG13 0.01 -0.02 -0.07 -0.04 0.97 0.84 2nwiE1 VAL 22 HG23 0.08 -0.03 0.03 -0.04 0.95 0.99 2nwiE1 THR 23 H -0.14 0.46 -0.13 -0.55 8.28 7.92 2nwiE1 THR 23 HA -0.11 0.14 0.63 -0.75 4.39 4.30 2nwiE1 THR 23 HB -0.19 -0.08 0.01 -0.04 4.32 4.02 2nwiE1 THR 23 HG23 -0.69 0.00 -0.03 -0.04 1.22 0.46 2nwiE1 GLN 24 H -0.07 0.50 -0.11 -0.55 8.47 8.24 2nwiE1 GLN 24 HA -0.04 0.06 0.29 -0.75 4.36 3.91 2nwiE1 GLN 24 HB2 -0.03 0.12 0.25 -0.04 2.15 2.45 2nwiE1 GLN 24 HB3 -0.03 -0.10 0.19 -0.04 2.02 2.04 2nwiE1 GLN 24 HG2 -0.03 0.06 -0.01 -0.04 2.40 2.38 2nwiE1 GLN 24 HG3 -0.03 0.06 -0.44 -0.04 2.39 1.93 2nwiE1 GLN 24 HE21 -0.01 -0.08 -0.01 -0.04 6.97 6.82 2nwiE1 GLN 24 HE22 -0.02 0.08 -0.07 -0.04 7.69 7.64 2nwiE1 LYS 25 H -0.09 0.11 -0.20 -0.55 8.42 7.69 2nwiE1 LYS 25 HA -0.04 0.16 0.82 -0.75 4.32 4.50 2nwiE1 LYS 25 HB2 -0.09 -0.04 -0.09 -0.04 1.87 1.61 2nwiE1 LYS 25 HB3 -0.04 -0.02 0.07 -0.04 1.79 1.76 2nwiE1 LYS 25 HG2 -0.05 0.24 -0.38 -0.04 1.46 1.22 2nwiE1 LYS 25 HG3 -0.03 -0.09 -0.08 -0.04 1.46 1.21 2nwiE1 LYS 25 HD2 -0.02 -0.08 0.05 -0.04 1.69 1.59 2nwiE1 LYS 25 HD3 -0.03 0.25 -0.01 -0.04 1.68 1.85 2nwiE1 LYS 25 HE2 -0.02 0.10 -0.04 -0.04 2.99 2.98 2nwiE1 LYS 25 HE3 -0.01 -0.06 -0.01 -0.04 2.99 2.86 2nwiE1 LYS 26 H -0.03 0.12 0.11 -0.55 8.42 8.08 2nwiE1 LYS 26 HA -0.03 0.07 0.71 -0.75 4.32 4.32 2nwiE1 LYS 26 HB2 -0.01 0.03 0.04 -0.04 1.87 1.89 2nwiE1 LYS 26 HB3 -0.02 0.00 0.06 -0.04 1.79 1.80 2nwiE1 LYS 26 HG2 -0.01 0.01 0.03 -0.04 1.46 1.45 2nwiE1 LYS 26 HG3 -0.01 -0.05 0.09 -0.04 1.46 1.44 2nwiE1 LYS 26 HD2 -0.00 0.05 -0.33 -0.04 1.69 1.36 2nwiE1 LYS 26 HD3 -0.01 0.00 -0.08 -0.04 1.68 1.56 2nwiE1 LYS 26 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.92 2nwiE1 LYS 26 HE3 -0.00 -0.01 -0.04 -0.04 2.99 2.90 2nwiE1 VAL 27 H -0.02 0.06 0.13 -0.55 8.24 7.87 2nwiE1 VAL 27 HA -0.01 0.39 0.68 -0.75 4.13 4.44 2nwiE1 VAL 27 HB 0.00 -0.11 0.10 -0.04 2.12 2.07 2nwiE1 VAL 27 HG13 0.05 -0.03 -0.28 -0.04 0.97 0.67 2nwiE1 VAL 27 HG23 -0.03 0.02 -0.17 -0.04 0.95 0.73 2nwiE1 GLU 28 H 0.03 0.58 0.30 -0.55 8.60 8.96 2nwiE1 GLU 28 HA 0.02 0.11 0.94 -0.75 4.29 4.61 2nwiE1 GLU 28 HB2 0.02 0.01 0.02 -0.04 2.09 2.09 2nwiE1 GLU 28 HB3 0.03 -0.00 0.08 -0.04 1.99 2.06 2nwiE1 GLU 28 HG2 0.02 -0.02 -0.01 -0.04 2.34 2.28 2nwiE1 GLU 28 HG3 0.03 0.09 -0.16 -0.04 2.34 2.25 2nwiE1 VAL 29 H 0.02 0.16 0.14 -0.55 8.24 8.02 2nwiE1 VAL 29 HA 0.06 0.26 0.90 -0.75 4.13 4.60 2nwiE1 VAL 29 HB 0.01 0.04 0.06 -0.04 2.12 2.19 2nwiE1 VAL 29 HG13 0.01 -0.02 -0.14 -0.04 0.97 0.78 2nwiE1 VAL 29 HG23 0.03 -0.03 -0.04 -0.04 0.95 0.87 2nwiE1 GLU 30 H 0.06 0.60 0.36 -0.55 8.60 9.08 2nwiE1 GLU 30 HA 0.01 0.18 0.92 -0.75 4.29 4.65 2nwiE1 GLU 30 HB2 0.09 0.04 -0.05 -0.04 2.09 2.13 2nwiE1 GLU 30 HB3 0.09 -0.11 0.16 -0.04 1.99 2.09 2nwiE1 GLU 30 HG2 -0.00 0.08 -0.15 -0.04 2.34 2.23 2nwiE1 GLU 30 HG3 0.04 0.02 -0.01 -0.04 2.34 2.35 2nwiE1 THR 31 H -0.03 0.22 0.07 -0.55 8.28 7.99 2nwiE1 THR 31 HA -0.10 0.11 0.82 -0.75 4.39 4.47 2nwiE1 THR 31 HB -0.04 -0.02 0.09 -0.04 4.32 4.31 2nwiE1 THR 31 HG23 -0.07 -0.02 -0.14 -0.04 1.22 0.95 2nwiE1 LEU 32 H -0.19 0.52 0.42 -0.55 8.37 8.58 2nwiE1 LEU 32 HA -0.13 0.06 0.48 -0.75 4.35 4.01 2nwiE1 LEU 32 HB2 -0.24 0.05 0.12 -0.04 1.64 1.53 2nwiE1 LEU 32 HB3 -0.15 -0.04 -0.05 -0.04 1.64 1.36 2nwiE1 LEU 32 HG -0.35 0.01 -0.01 -0.04 1.64 1.25 2nwiE1 LEU 32 HD13 -0.92 -0.02 -0.13 -0.04 0.93 -0.18 2nwiE1 LEU 32 HD23 -0.55 -0.02 -0.09 -0.04 0.89 0.19 2nwiE1 GLU 33 H -0.12 0.33 0.26 -0.55 8.60 8.52 2nwiE1 GLU 33 HA -0.03 0.15 0.47 -0.75 4.29 4.13 2nwiE1 GLU 33 HB2 0.03 0.00 0.05 -0.04 2.09 2.14 2nwiE1 GLU 33 HB3 -0.01 0.14 -0.10 -0.04 1.99 1.98 2nwiE1 GLU 33 HG2 -0.05 -0.07 -0.05 -0.04 2.34 2.13 2nwiE1 GLU 33 HG3 -0.00 -0.03 -0.17 -0.04 2.34 2.09 2nwiE1 GLN 34 H -0.01 0.31 0.17 -0.55 8.47 8.40 2nwiE1 GLN 34 HA -0.04 0.45 0.72 -0.75 4.36 4.74 2nwiE1 GLN 34 HB2 -0.06 0.03 0.14 -0.04 2.15 2.22 2nwiE1 GLN 34 HB3 -0.02 -0.02 0.09 -0.04 2.02 2.03 2nwiE1 GLN 34 HG2 0.00 -0.07 -0.29 -0.04 2.40 2.00 2nwiE1 GLN 34 HG3 -0.02 0.07 -0.01 -0.04 2.39 2.40 2nwiE1 GLN 34 HE21 -0.02 0.47 0.08 -0.04 6.97 7.46 2nwiE1 GLN 34 HE22 -0.01 -0.05 -0.05 -0.04 7.69 7.54 2nwiE1 LYS 35 H 0.10 0.60 0.36 -0.55 8.42 8.92 2nwiE1 LYS 35 HA 0.04 0.13 0.72 -0.75 4.32 4.45 2nwiE1 LYS 35 HB2 0.10 -0.06 -0.09 -0.04 1.87 1.79 2nwiE1 LYS 35 HB3 0.05 0.07 -0.05 -0.04 1.79 1.81 2nwiE1 LYS 35 HG2 0.03 -0.01 0.17 -0.04 1.46 1.60 2nwiE1 LYS 35 HG3 0.03 0.20 -0.02 -0.04 1.46 1.63 2nwiE1 LYS 35 HD2 0.03 -0.03 -0.05 -0.04 1.69 1.60 2nwiE1 LYS 35 HD3 0.02 -0.01 -0.01 -0.04 1.68 1.64 2nwiE1 LYS 35 HE2 0.01 -0.02 0.01 -0.04 2.99 2.95 2nwiE1 LYS 35 HE3 0.01 -0.01 0.04 -0.04 2.99 3.00 2nwiE1 ILE 36 H 0.04 0.17 0.19 -0.55 8.25 8.10 2nwiE1 ILE 36 HA 0.06 0.23 0.94 -0.75 4.18 4.65 2nwiE1 ILE 36 HB 0.03 -0.01 0.16 -0.04 1.89 2.03 2nwiE1 ILE 36 HG12 0.03 0.00 0.02 -0.04 1.49 1.50 2nwiE1 ILE 36 HG13 0.03 0.01 -0.00 -0.04 1.21 1.20 2nwiE1 ILE 36 HG23 0.03 -0.01 -0.08 -0.04 0.93 0.83 2nwiE1 ILE 36 HD13 0.04 0.00 -0.15 -0.04 0.88 0.73 2nwiE1 ILE 37 H 0.08 0.65 0.39 -0.55 8.25 8.82 2nwiE1 ILE 37 HA 0.02 0.19 0.89 -0.75 4.18 4.52 2nwiE1 ILE 37 HB 0.01 -0.01 0.05 -0.04 1.89 1.90 2nwiE1 ILE 37 HG12 0.16 0.13 -0.03 -0.04 1.49 1.71 2nwiE1 ILE 37 HG13 0.10 -0.05 -0.39 -0.04 1.21 0.82 2nwiE1 ILE 37 HG23 -0.04 0.01 -0.18 -0.04 0.93 0.68 2nwiE1 ILE 37 HD13 0.17 -0.01 -0.14 -0.04 0.88 0.85 2nwiE1 ARG 38 H 0.01 0.16 0.12 -0.55 8.46 8.20 2nwiE1 ARG 38 HA 0.02 0.30 0.78 -0.75 4.34 4.68 2nwiE1 ARG 38 HB2 0.01 -0.06 0.07 -0.04 1.90 1.88 2nwiE1 ARG 38 HB3 0.01 0.02 -0.03 -0.04 1.80 1.76 2nwiE1 ARG 38 HG2 0.01 0.12 -0.13 -0.04 1.67 1.62 2nwiE1 ARG 38 HG3 0.01 -0.09 -0.22 -0.04 1.67 1.34 2nwiE1 ARG 38 HD2 0.01 -0.01 -0.03 -0.04 3.22 3.14 2nwiE1 ARG 38 HD3 0.00 -0.05 -0.01 -0.04 3.22 3.13 2nwiE1 ALA 39 H 0.01 0.68 0.03 -0.55 8.40 8.58 2nwiE1 ALA 39 HA -0.01 -0.04 0.29 -0.75 4.34 3.83 2nwiE1 ALA 39 HB3 -0.01 0.01 0.03 -0.04 1.41 1.40 2nwiE1 ASP 40 H -0.03 0.11 0.20 -0.55 8.40 8.14 2nwiE1 ASP 40 HA -0.01 0.20 0.72 -0.75 4.63 4.78 2nwiE1 ASP 40 HB2 -0.02 -0.03 0.22 -0.04 2.71 2.84 2nwiE1 ASP 40 HB3 -0.02 0.15 0.16 -0.04 2.70 2.95 2nwiE1 ARG 41 H -0.02 0.20 0.14 -0.55 8.46 8.23 2nwiE1 ARG 41 HA -0.02 0.12 0.38 -0.75 4.34 4.07 2nwiE1 ARG 41 HB2 -0.01 0.05 0.14 -0.04 1.90 2.04 2nwiE1 ARG 41 HB3 -0.01 -0.03 0.15 -0.04 1.80 1.86 2nwiE1 ARG 41 HG2 -0.01 -0.00 -0.12 -0.04 1.67 1.49 2nwiE1 ARG 41 HG3 -0.01 0.04 0.02 -0.04 1.67 1.68 2nwiE1 ARG 41 HD2 -0.01 -0.03 -0.01 -0.04 3.22 3.13 2nwiE1 ARG 41 HD3 -0.01 0.03 -0.06 -0.04 3.22 3.14 2nwiE1 GLU 42 H -0.03 0.10 -0.04 -0.55 8.60 8.08 2nwiE1 GLU 42 HA -0.02 0.14 0.24 -0.75 4.29 3.89 2nwiE1 GLU 42 HB2 -0.02 0.09 0.04 -0.04 2.09 2.16 2nwiE1 GLU 42 HB3 -0.02 0.02 0.07 -0.04 1.99 2.02 2nwiE1 GLU 42 HG2 -0.04 -0.12 0.02 -0.04 2.34 2.16 2nwiE1 GLU 42 HG3 -0.05 0.05 -0.17 -0.04 2.34 2.13 2nwiE1 LEU 43 H -0.07 -0.01 -0.35 -0.55 8.37 7.40 2nwiE1 LEU 43 HA -0.16 0.13 0.45 -0.75 4.35 4.03 2nwiE1 LEU 43 HB2 -0.17 -0.01 0.01 -0.04 1.64 1.43 2nwiE1 LEU 43 HB3 -0.09 -0.03 -0.01 -0.04 1.64 1.47 2nwiE1 LEU 43 HG -0.15 0.04 -0.24 -0.04 1.64 1.25 2nwiE1 LEU 43 HD13 -0.74 0.01 -0.05 -0.04 0.93 0.11 2nwiE1 LEU 43 HD23 -0.05 -0.00 -0.14 -0.04 0.89 0.65 2nwiE1 ALA 44 H -0.04 0.48 -0.26 -0.55 8.40 8.03 2nwiE1 ALA 44 HA -0.03 -0.01 0.21 -0.75 4.34 3.77 2nwiE1 ALA 44 HB3 -0.02 0.05 -0.25 -0.04 1.41 1.15 2nwiE1 GLU 45 H -0.03 0.45 -0.26 -0.55 8.60 8.21 2nwiE1 GLU 45 HA -0.01 0.09 0.50 -0.75 4.29 4.12 2nwiE1 GLU 45 HB2 -0.02 0.06 0.07 -0.04 2.09 2.15 2nwiE1 GLU 45 HB3 -0.01 0.00 0.00 -0.04 1.99 1.94 2nwiE1 GLU 45 HG2 -0.01 0.01 0.01 -0.04 2.34 2.32 2nwiE1 GLU 45 HG3 -0.01 0.02 0.00 -0.04 2.34 2.30 2nwiE1 LEU 46 H -0.04 0.24 -0.31 -0.55 8.37 7.71 2nwiE1 LEU 46 HA -0.02 0.05 0.46 -0.75 4.35 4.09 2nwiE1 LEU 46 HB2 -0.05 0.02 0.12 -0.04 1.64 1.69 2nwiE1 LEU 46 HB3 -0.10 0.07 0.20 -0.04 1.64 1.77 2nwiE1 LEU 46 HG -0.05 0.02 -0.20 -0.04 1.64 1.37 2nwiE1 LEU 46 HD13 -0.00 -0.01 0.01 -0.04 0.93 0.89 2nwiE1 LEU 46 HD23 -0.15 -0.03 -0.06 -0.04 0.89 0.62 2nwiE1 LEU 47 H -0.04 0.45 -0.17 -0.55 8.37 8.06 2nwiE1 LEU 47 HA -0.01 0.11 0.51 -0.75 4.35 4.20 2nwiE1 LEU 47 HB2 -0.02 -0.03 -0.07 -0.04 1.64 1.49 2nwiE1 LEU 47 HB3 0.00 0.03 0.03 -0.04 1.64 1.66 2nwiE1 LEU 47 HG -0.09 0.07 -0.06 -0.04 1.64 1.52 2nwiE1 LEU 47 HD13 0.02 -0.03 -0.21 -0.04 0.93 0.67 2nwiE1 LEU 47 HD23 0.01 0.02 -0.13 -0.04 0.89 0.74 2nwiE1 GLU 48 H -0.01 0.19 -0.49 -0.55 8.60 7.74 2nwiE1 GLU 48 HA -0.01 0.04 0.34 -0.75 4.29 3.91 2nwiE1 GLU 48 HB2 -0.00 0.10 0.09 -0.04 2.09 2.23 2nwiE1 GLU 48 HB3 -0.01 -0.03 0.25 -0.04 1.99 2.16 2nwiE1 GLU 48 HG2 -0.00 0.02 0.04 -0.04 2.34 2.35 2nwiE1 GLU 48 HG3 -0.00 0.06 -0.16 -0.04 2.34 2.19 2nwiE1 ILE 49 H -0.01 0.48 -0.01 -0.55 8.25 8.16 2nwiE1 ILE 49 HA -0.00 0.20 0.78 -0.75 4.18 4.40 2nwiE1 ILE 49 HB 0.00 -0.19 0.19 -0.04 1.89 1.85 2nwiE1 ILE 49 HG12 -0.01 0.00 -0.16 -0.04 1.49 1.28 2nwiE1 ILE 49 HG13 -0.01 -0.02 -0.22 -0.04 1.21 0.92 2nwiE1 ILE 49 HG23 0.00 0.07 -0.17 -0.04 0.93 0.79 2nwiE1 ILE 49 HD13 0.01 -0.04 -0.12 -0.04 0.88 0.69 2nwiE1 ASP 50 H -0.00 0.13 0.16 -0.55 8.40 8.13 2nwiE1 ASP 50 HA -0.01 0.18 0.85 -0.75 4.63 4.90 2nwiE1 ASP 50 HB2 -0.00 -0.02 0.01 -0.04 2.71 2.66 2nwiE1 ASP 50 HB3 -0.00 0.03 0.07 -0.04 2.70 2.76 2nwiE1 GLU 51 H -0.01 0.13 0.10 -0.55 8.60 8.28 2nwiE1 GLU 51 HA -0.01 0.14 0.39 -0.75 4.29 4.06 2nwiE1 GLU 51 HB2 -0.01 -0.02 0.07 -0.04 2.09 2.09 2nwiE1 GLU 51 HB3 -0.01 0.01 0.05 -0.04 1.99 2.01 2nwiE1 GLU 51 HG2 -0.01 0.06 -0.07 -0.04 2.34 2.28 2nwiE1 GLU 51 HG3 -0.01 0.00 -0.18 -0.04 2.34 2.12 2nwiE1 GLY 52 H -0.00 0.87 0.30 -0.55 8.43 9.05 2nwiE1 GLY 52 HA2 0.00 -0.04 0.28 -0.51 4.01 3.75 2nwiE1 GLY 52 HA3 0.00 0.12 0.59 -0.51 4.01 4.21 2nwiE1 ASP 53 H 0.00 0.48 -0.30 -0.55 8.40 8.03 2nwiE1 ASP 53 HA 0.01 0.05 0.57 -0.75 4.63 4.51 2nwiE1 ASP 53 HB2 0.01 0.10 0.17 -0.04 2.71 2.95 2nwiE1 ASP 53 HB3 0.01 -0.00 0.09 -0.04 2.70 2.75 2nwiE1 GLU 54 H 0.02 0.07 0.23 -0.55 8.60 8.37 2nwiE1 GLU 54 HA 0.03 0.28 0.59 -0.75 4.29 4.44 2nwiE1 GLU 54 HB2 0.03 -0.10 0.04 -0.04 2.09 2.02 2nwiE1 GLU 54 HB3 0.03 0.04 0.07 -0.04 1.99 2.09 2nwiE1 GLU 54 HG2 0.02 -0.07 0.20 -0.04 2.34 2.45 2nwiE1 GLU 54 HG3 0.02 0.01 0.06 -0.04 2.34 2.39 2nwiE1 VAL 55 H 0.06 0.53 0.36 -0.55 8.24 8.65 2nwiE1 VAL 55 HA 0.08 0.16 0.83 -0.75 4.13 4.45 2nwiE1 VAL 55 HB 0.14 -0.02 -0.08 -0.04 2.12 2.11 2nwiE1 VAL 55 HG13 0.29 -0.01 -0.37 -0.04 0.97 0.84 2nwiE1 VAL 55 HG23 0.06 0.02 -0.36 -0.04 0.95 0.63 2nwiE1 ASN 56 H 0.08 0.75 0.27 -0.55 8.53 9.08 2nwiE1 ASN 56 HA 0.07 0.13 0.82 -0.75 4.76 5.02 2nwiE1 ASN 56 HB2 0.05 0.01 0.09 -0.04 2.88 2.99 2nwiE1 ASN 56 HB3 0.05 -0.05 0.19 -0.04 2.79 2.93 2nwiE1 ASN 56 HD21 -0.03 0.07 -0.17 -0.04 7.03 6.85 2nwiE1 ASN 56 HD22 -0.01 -0.08 -0.17 -0.04 7.74 7.43 2nwiE1 TYR 57 H 0.14 0.81 0.44 -0.55 8.29 9.14 2nwiE1 TYR 57 HA -0.26 0.29 1.07 -0.75 4.56 4.90 2nwiE1 TYR 57 HB2 -0.00 -0.06 0.03 -0.04 3.06 2.99 2nwiE1 TYR 57 HB3 -0.04 0.01 0.20 -0.04 2.98 3.11 2nwiE1 TYR 57 HD2 -0.47 -0.03 -0.10 -0.04 7.15 6.51 2nwiE1 TYR 57 HE2 -0.15 -0.02 -0.12 -0.04 6.85 6.52 2nwiE1 ARG 58 H -0.60 0.62 0.34 -0.55 8.46 8.27 2nwiE1 ARG 58 HA -0.30 0.33 1.10 -0.75 4.34 4.72 2nwiE1 ARG 58 HB2 -0.14 0.01 -0.16 -0.04 1.90 1.57 2nwiE1 ARG 58 HB3 -0.20 -0.10 0.08 -0.04 1.80 1.54 2nwiE1 ARG 58 HG2 -0.17 -0.03 -0.20 -0.04 1.67 1.24 2nwiE1 ARG 58 HG3 -0.12 0.12 0.11 -0.04 1.67 1.74 2nwiE1 ARG 58 HD2 -0.09 -0.12 -0.07 -0.04 3.22 2.90 2nwiE1 ARG 58 HD3 -0.08 -0.04 -0.09 -0.04 3.22 2.97 2nwiE1 VAL 59 H -0.28 0.58 0.37 -0.55 8.24 8.36 2nwiE1 VAL 59 HA -0.26 0.27 1.10 -0.75 4.13 4.49 2nwiE1 VAL 59 HB -0.19 -0.08 0.19 -0.04 2.12 2.00 2nwiE1 VAL 59 HG13 -0.14 0.00 -0.06 -0.04 0.97 0.73 2nwiE1 VAL 59 HG23 -0.35 -0.01 -0.11 -0.04 0.95 0.44 2nwiE1 VAL 60 H -0.11 0.62 0.41 -0.55 8.24 8.61 2nwiE1 VAL 60 HA -0.17 0.27 1.20 -0.75 4.13 4.68 2nwiE1 VAL 60 HB -0.02 0.04 0.00 -0.04 2.12 2.10 2nwiE1 VAL 60 HG13 -0.08 -0.01 -0.23 -0.04 0.97 0.60 2nwiE1 VAL 60 HG23 0.01 0.00 -0.10 -0.04 0.95 0.82 2nwiE1 TYR 61 H -0.05 0.55 0.41 -0.55 8.29 8.65 2nwiE1 TYR 61 HA 0.06 0.31 1.09 -0.75 4.56 5.26 2nwiE1 TYR 61 HB2 0.03 -0.04 0.16 -0.04 3.06 3.17 2nwiE1 TYR 61 HB3 0.06 0.04 0.02 -0.04 2.98 3.06 2nwiE1 TYR 61 HD2 0.03 0.03 0.09 -0.04 7.15 7.27 2nwiE1 TYR 61 HE2 0.01 -0.02 -0.04 -0.04 6.85 6.76 2nwiE1 LEU 62 H 0.23 0.67 0.28 -0.55 8.37 9.00 2nwiE1 LEU 62 HA 0.12 0.18 0.93 -0.75 4.35 4.83 2nwiE1 LEU 62 HB2 0.21 -0.05 0.11 -0.04 1.64 1.86 2nwiE1 LEU 62 HB3 0.12 0.01 -0.05 -0.04 1.64 1.68 2nwiE1 LEU 62 HG 0.17 0.03 -0.15 -0.04 1.64 1.65 2nwiE1 LEU 62 HD13 0.15 -0.01 -0.15 -0.04 0.93 0.87 2nwiE1 LEU 62 HD23 0.08 0.00 -0.21 -0.04 0.89 0.73 2nwiE1 ARG 63 H 0.11 0.73 0.24 -0.55 8.46 8.99 2nwiE1 ARG 63 HA 0.17 0.24 1.00 -0.75 4.34 5.01 2nwiE1 ARG 63 HB2 0.08 0.06 0.06 -0.04 1.90 2.06 2nwiE1 ARG 63 HB3 0.08 0.07 -0.22 -0.04 1.80 1.68 2nwiE1 ARG 63 HG2 0.05 0.07 -0.42 -0.04 1.67 1.33 2nwiE1 ARG 63 HG3 0.12 -0.14 -0.27 -0.04 1.67 1.34 2nwiE1 ARG 63 HD2 0.09 -0.06 -0.12 -0.04 3.22 3.10 2nwiE1 ARG 63 HD3 0.05 0.06 -0.19 -0.04 3.22 3.10 2nwiE1 ALA 64 H 0.23 0.62 0.18 -0.55 8.40 8.89 2nwiE1 ALA 64 HA -0.01 0.15 0.52 -0.75 4.34 4.25 2nwiE1 ALA 64 HB3 -0.26 -0.00 -0.11 -0.04 1.41 1.00 2nwiE1 ASN 65 H 0.01 0.15 0.08 -0.55 8.53 8.22 2nwiE1 ASN 65 HA 0.02 0.05 0.33 -0.75 4.76 4.40 2nwiE1 ASN 65 HB2 0.03 0.05 0.06 -0.04 2.88 2.98 2nwiE1 ASN 65 HB3 0.09 0.28 0.50 -0.04 2.79 3.61 2nwiE1 ASN 65 HD21 0.01 0.04 0.09 -0.04 7.03 7.14 2nwiE1 ASN 65 HD22 0.04 0.10 0.12 -0.04 7.74 7.97 2nwiE1 GLY 66 H 0.03 0.14 0.19 -0.55 8.43 8.24 2nwiE1 GLY 66 HA2 0.02 0.16 0.73 -0.51 4.01 4.40 2nwiE1 GLY 66 HA3 0.01 -0.00 0.34 -0.51 4.01 3.85 2nwiE1 GLU 67 H 0.08 0.28 -0.13 -0.55 8.60 8.28 2nwiE1 GLU 67 HA -0.06 0.15 0.25 -0.75 4.29 3.88 2nwiE1 GLU 67 HB2 -0.02 0.07 0.05 -0.04 2.09 2.14 2nwiE1 GLU 67 HB3 -0.24 0.10 0.03 -0.04 1.99 1.83 2nwiE1 GLU 67 HG2 -0.06 0.05 -0.02 -0.04 2.34 2.27 2nwiE1 GLU 67 HG3 0.00 -0.21 0.08 -0.04 2.34 2.17 2nwiE1 ILE 68 H -0.16 0.24 0.18 -0.55 8.25 7.97 2nwiE1 ILE 68 HA 0.01 0.10 0.79 -0.75 4.18 4.33 2nwiE1 ILE 68 HB -0.21 0.10 0.19 -0.04 1.89 1.94 2nwiE1 ILE 68 HG12 -0.37 -0.05 -0.03 -0.04 1.49 1.00 2nwiE1 ILE 68 HG13 -0.21 -0.01 0.04 -0.04 1.21 0.99 2nwiE1 ILE 68 HG23 -0.10 -0.03 -0.16 -0.04 0.93 0.60 2nwiE1 ILE 68 HD13 -0.68 0.01 0.04 -0.04 0.88 0.21 2nwiE1 TYR 69 H 0.24 0.67 0.44 -0.55 8.29 9.09 2nwiE1 TYR 69 HA 0.01 0.18 0.88 -0.75 4.56 4.87 2nwiE1 TYR 69 HB2 0.04 0.04 0.03 -0.04 3.06 3.14 2nwiE1 TYR 69 HB3 0.09 -0.08 0.04 -0.04 2.98 2.98 2nwiE1 TYR 69 HD2 -0.64 -0.02 -0.06 -0.04 7.15 6.39 2nwiE1 TYR 69 HE2 -0.27 0.28 0.05 -0.04 6.85 6.87 2nwiE1 ALA 70 H 0.24 0.24 0.23 -0.55 8.40 8.56 2nwiE1 ALA 70 HA 0.39 0.38 0.68 -0.75 4.34 5.03 2nwiE1 ALA 70 HB3 0.44 -0.01 -0.07 -0.04 1.41 1.74 2nwiE1 LYS 71 H 0.24 0.59 0.37 -0.55 8.42 9.07 2nwiE1 LYS 71 HA 0.32 0.32 1.06 -0.75 4.32 5.26 2nwiE1 LYS 71 HB2 0.27 0.03 0.07 -0.04 1.87 2.20 2nwiE1 LYS 71 HB3 0.31 -0.07 0.20 -0.04 1.79 2.19 2nwiE1 LYS 71 HG2 0.19 0.02 -0.06 -0.04 1.46 1.57 2nwiE1 LYS 71 HG3 0.38 0.03 0.03 -0.04 1.46 1.86 2nwiE1 LYS 71 HD2 0.12 0.01 -0.04 -0.04 1.69 1.73 2nwiE1 LYS 71 HD3 0.18 -0.05 -0.06 -0.04 1.68 1.71 2nwiE1 LYS 71 HE2 0.03 -0.05 -0.07 -0.04 2.99 2.86 2nwiE1 LYS 71 HE3 0.11 0.00 -0.10 -0.04 2.99 2.97 2nwiE1 ALA 72 H 0.09 0.60 0.33 -0.55 8.40 8.88 2nwiE1 ALA 72 HA -0.00 0.43 1.26 -0.75 4.34 5.27 2nwiE1 ALA 72 HB3 0.01 -0.03 -0.08 -0.04 1.41 1.27 2nwiE1 ILE 73 H -0.08 0.77 0.45 -0.55 8.25 8.85 2nwiE1 ILE 73 HA -0.26 0.34 1.25 -0.75 4.18 4.76 2nwiE1 ILE 73 HB 0.00 -0.05 0.21 -0.04 1.89 2.01 2nwiE1 ILE 73 HG12 -0.00 -0.00 -0.04 -0.04 1.49 1.41 2nwiE1 ILE 73 HG13 0.01 -0.07 -0.40 -0.04 1.21 0.70 2nwiE1 ILE 73 HG23 -0.33 0.00 -0.10 -0.04 0.93 0.47 2nwiE1 ILE 73 HD13 0.27 0.01 -0.07 -0.04 0.88 1.06 2nwiE1 SER 74 H -0.39 0.71 0.44 -0.55 8.46 8.68 2nwiE1 SER 74 HA -0.15 0.42 1.32 -0.75 4.49 5.33 2nwiE1 SER 74 HB2 -0.09 0.03 -0.00 -0.04 3.95 3.85 2nwiE1 SER 74 HB3 -0.13 -0.09 -0.09 -0.04 3.93 3.57 2nwiE1 PHE 75 H 0.11 0.63 0.39 -0.55 8.34 8.92 2nwiE1 PHE 75 HA 0.05 0.34 0.93 -0.75 4.62 5.18 2nwiE1 PHE 75 HB2 0.00 -0.04 0.19 -0.04 3.15 3.26 2nwiE1 PHE 75 HB3 0.04 -0.02 -0.06 -0.04 3.06 2.97 2nwiE1 PHE 75 HD2 0.07 0.03 -0.12 -0.04 7.28 7.22 2nwiE1 PHE 75 HE2 0.11 -0.01 -0.12 -0.04 7.38 7.32 2nwiE1 PHE 75 HZ 0.22 -0.02 -0.10 -0.04 7.32 7.37 2nwiE1 THR 76 H 0.12 0.44 0.20 -0.55 8.28 8.49 2nwiE1 THR 76 HA 0.07 0.38 1.09 -0.75 4.39 5.17 2nwiE1 THR 76 HB 0.07 -0.13 0.14 -0.04 4.32 4.36 2nwiE1 THR 76 HG23 0.08 0.11 -0.09 -0.04 1.22 1.28 2nwiE1 PRO 77 HA 0.05 0.11 0.61 -0.51 4.44 4.70 2nwiE1 PRO 77 HB2 0.01 -0.07 0.06 -0.04 2.28 2.24 2nwiE1 PRO 77 HB3 0.02 -0.02 0.08 -0.04 2.02 2.06 2nwiE1 PRO 77 HG2 0.01 0.28 0.08 -0.04 2.03 2.35 2nwiE1 PRO 77 HG3 0.02 -0.05 0.00 -0.04 2.03 1.97 2nwiE1 PRO 77 HD2 0.01 0.35 0.19 -0.04 3.68 4.19 2nwiE1 PRO 77 HD3 0.05 0.10 0.08 -0.04 3.65 3.84 2nwiE1 LEU 78 H 0.03 0.48 0.29 -0.55 8.37 8.62 2nwiE1 LEU 78 HA 0.02 0.16 0.53 -0.75 4.35 4.31 2nwiE1 LEU 78 HB2 0.02 -0.04 0.05 -0.04 1.64 1.63 2nwiE1 LEU 78 HB3 0.03 0.01 0.02 -0.04 1.64 1.66 2nwiE1 LEU 78 HG 0.04 -0.02 -0.21 -0.04 1.64 1.42 2nwiE1 LEU 78 HD13 0.03 -0.01 -0.08 -0.04 0.93 0.83 2nwiE1 LEU 78 HD23 0.05 0.02 -0.07 -0.04 0.89 0.85 2nwiE1 LYS 79 H 0.01 0.12 0.02 -0.55 8.42 8.01 2nwiE1 LYS 79 HA 0.00 0.06 0.37 -0.75 4.32 4.00 2nwiE1 LYS 79 HB2 0.00 -0.03 0.12 -0.04 1.87 1.92 2nwiE1 LYS 79 HB3 -0.00 0.08 -0.02 -0.04 1.79 1.80 2nwiE1 LYS 79 HG2 0.00 0.00 0.08 -0.04 1.46 1.50 2nwiE1 LYS 79 HG3 0.01 -0.07 0.10 -0.04 1.46 1.46 2nwiE1 LYS 79 HD2 0.00 0.03 0.03 -0.04 1.69 1.71 2nwiE1 LYS 79 HD3 0.00 0.03 0.06 -0.04 1.68 1.73 2nwiE1 LYS 79 HE2 0.00 -0.04 0.04 -0.04 2.99 2.95 2nwiE1 LYS 79 HE3 0.00 0.02 0.02 -0.04 2.99 2.99 2nwiE1 ARG 80 H -0.01 0.08 -0.62 -0.55 8.46 7.35 2nwiE1 ARG 80 HA -0.02 0.05 0.39 -0.75 4.34 4.01 2nwiE1 ARG 80 HB2 -0.02 -0.08 0.03 -0.04 1.90 1.79 2nwiE1 ARG 80 HB3 -0.06 0.17 -0.05 -0.04 1.80 1.82 2nwiE1 ARG 80 HG2 -0.05 -0.05 0.07 -0.04 1.67 1.60 2nwiE1 ARG 80 HG3 -0.02 -0.06 0.12 -0.04 1.67 1.67 2nwiE1 ARG 80 HD2 -0.01 0.14 0.14 -0.04 3.22 3.45 2nwiE1 ARG 80 HD3 -0.00 -0.01 -0.11 -0.04 3.22 3.06 2nwiE1 LEU 81 H -0.03 0.39 -0.54 -0.55 8.37 7.64 2nwiE1 LEU 81 HA -0.19 0.10 0.69 -0.75 4.35 4.20 2nwiE1 LEU 81 HB2 -0.01 0.27 0.14 -0.04 1.64 1.99 2nwiE1 LEU 81 HB3 0.01 -0.02 -0.07 -0.04 1.64 1.51 2nwiE1 LEU 81 HG -0.12 -0.09 -0.13 -0.04 1.64 1.26 2nwiE1 LEU 81 HD13 -0.19 0.08 -0.18 -0.04 0.93 0.61 2nwiE1 LEU 81 HD23 0.12 -0.04 -0.07 -0.04 0.89 0.86 2nwiE1 GLU 82 H -0.11 0.14 0.18 -0.55 8.60 8.26 2nwiE1 GLU 82 HA -0.01 0.17 0.71 -0.75 4.29 4.40 2nwiE1 GLU 82 HB2 -0.02 -0.09 0.10 -0.04 2.09 2.04 2nwiE1 GLU 82 HB3 0.01 -0.05 0.15 -0.04 1.99 2.05 2nwiE1 GLU 82 HG2 -0.02 0.07 0.05 -0.04 2.34 2.40 2nwiE1 GLU 82 HG3 -0.03 0.06 0.09 -0.04 2.34 2.42 2nwiE1 ASN 83 H 0.01 0.18 0.16 -0.55 8.53 8.34 2nwiE1 ASN 83 HA 0.02 0.15 0.22 -0.75 4.76 4.39 2nwiE1 ASN 83 HB2 0.02 -0.02 0.15 -0.04 2.88 2.99 2nwiE1 ASN 83 HB3 0.02 0.04 0.02 -0.04 2.79 2.83 2nwiE1 ASN 83 HD21 0.01 0.05 0.04 -0.04 7.03 7.09 2nwiE1 ASN 83 HD22 0.01 -0.01 0.06 -0.04 7.74 7.76 2nwiE1 SER 84 H 0.03 0.11 -0.07 -0.55 8.46 7.98 2nwiE1 SER 84 HA 0.04 0.11 0.47 -0.75 4.49 4.36 2nwiE1 SER 84 HB2 0.22 0.07 -0.01 -0.04 3.95 4.19 2nwiE1 SER 84 HB3 0.09 0.03 0.07 -0.04 3.93 4.07 2nwiE1 PHE 85 H -0.05 0.08 -0.30 -0.55 8.34 7.52 2nwiE1 PHE 85 HA -0.45 0.09 0.49 -0.75 4.62 4.00 2nwiE1 PHE 85 HB2 -0.52 -0.00 0.05 -0.04 3.15 2.63 2nwiE1 PHE 85 HB3 -0.20 0.09 0.08 -0.04 3.06 2.98 2nwiE1 PHE 85 HD2 -0.17 0.03 -0.28 -0.04 7.28 6.82 2nwiE1 PHE 85 HE2 -0.05 -0.00 -0.16 -0.04 7.38 7.13 2nwiE1 PHE 85 HZ -0.04 -0.02 -0.12 -0.04 7.32 7.09 2nwiE1 ARG 86 H 0.10 0.60 -0.14 -0.55 8.46 8.47 2nwiE1 ARG 86 HA 0.13 0.02 0.36 -0.75 4.34 4.10 2nwiE1 ARG 86 HB2 0.05 0.12 -0.01 -0.04 1.90 2.02 2nwiE1 ARG 86 HB3 0.04 0.11 0.09 -0.04 1.80 1.99 2nwiE1 ARG 86 HG2 0.03 -0.05 -0.12 -0.04 1.67 1.49 2nwiE1 ARG 86 HG3 0.05 -0.02 0.02 -0.04 1.67 1.67 2nwiE1 ARG 86 HD2 0.02 -0.01 -0.05 -0.04 3.22 3.14 2nwiE1 ARG 86 HD3 0.02 -0.05 -0.05 -0.04 3.22 3.10 2nwiE1 GLU 87 H 0.02 0.51 -0.20 -0.55 8.60 8.38 2nwiE1 GLU 87 HA 0.01 0.02 0.35 -0.75 4.29 3.91 2nwiE1 GLU 87 HB2 0.02 0.05 0.13 -0.04 2.09 2.25 2nwiE1 GLU 87 HB3 0.01 -0.02 -0.03 -0.04 1.99 1.91 2nwiE1 GLU 87 HG2 0.01 -0.03 0.01 -0.04 2.34 2.29 2nwiE1 GLU 87 HG3 0.02 0.11 0.05 -0.04 2.34 2.48 2nwiE1 ASP 88 H -0.03 0.49 -0.21 -0.55 8.40 8.10 2nwiE1 ASP 88 HA -0.03 0.02 0.55 -0.75 4.63 4.41 2nwiE1 ASP 88 HB2 -0.18 0.13 0.16 -0.04 2.71 2.78 2nwiE1 ASP 88 HB3 -0.12 -0.06 -0.06 -0.04 2.70 2.42 2nwiE1 LEU 89 H -0.08 0.50 -0.27 -0.55 8.37 7.96 2nwiE1 LEU 89 HA -0.08 0.03 0.37 -0.75 4.35 3.91 2nwiE1 LEU 89 HB2 -0.01 0.11 0.08 -0.04 1.64 1.78 2nwiE1 LEU 89 HB3 0.03 0.09 0.08 -0.04 1.64 1.80 2nwiE1 LEU 89 HG 0.01 -0.03 -0.06 -0.04 1.64 1.52 2nwiE1 LEU 89 HD13 -0.00 -0.01 -0.06 -0.04 0.93 0.82 2nwiE1 LEU 89 HD23 0.12 -0.01 -0.07 -0.04 0.89 0.90 2nwiE1 MET 90 H -0.01 0.51 -0.09 -0.55 8.47 8.34 2nwiE1 MET 90 HA -0.00 0.01 0.35 -0.75 4.52 4.13 2nwiE1 MET 90 HB2 0.00 0.07 0.10 -0.04 2.15 2.29 2nwiE1 MET 90 HB3 0.00 -0.03 -0.01 -0.04 2.03 1.95 2nwiE1 MET 90 HG2 0.02 0.09 -0.06 -0.04 2.63 2.64 2nwiE1 MET 90 HG3 0.01 -0.05 -0.02 -0.04 2.56 2.45 2nwiE1 MET 90 HE3 0.01 -0.00 -0.03 -0.04 2.10 2.03 2nwiE1 ARG 91 H -0.02 0.36 -0.38 -0.55 8.46 7.87 2nwiE1 ARG 91 HA -0.01 0.03 0.47 -0.75 4.34 4.07 2nwiE1 ARG 91 HB2 -0.03 0.24 0.10 -0.04 1.90 2.17 2nwiE1 ARG 91 HB3 -0.02 -0.11 0.06 -0.04 1.80 1.69 2nwiE1 ARG 91 HG2 -0.01 -0.06 0.05 -0.04 1.67 1.61 2nwiE1 ARG 91 HG3 -0.01 0.31 0.13 -0.04 1.67 2.06 2nwiE1 ARG 91 HD2 -0.01 -0.03 0.01 -0.04 3.22 3.15 2nwiE1 ARG 91 HD3 -0.01 -0.05 0.01 -0.04 3.22 3.12 2nwiE1 ALA 92 H -0.03 0.45 -0.49 -0.55 8.40 7.79 2nwiE1 ALA 92 HA -0.03 0.08 0.31 -0.75 4.34 3.95 2nwiE1 ALA 92 HB3 -0.02 0.05 -0.10 -0.04 1.41 1.30 2nwiE1 ASP 93 H -0.02 0.40 -0.57 -0.55 8.40 7.66 2nwiE1 ASP 93 HA -0.03 0.16 0.77 -0.75 4.63 4.78 2nwiE1 ASP 93 HB2 -0.01 -0.03 0.16 -0.04 2.71 2.78 2nwiE1 ASP 93 HB3 -0.02 0.01 0.03 -0.04 2.70 2.68 2nwiE1 ILE 94 H -0.04 0.13 -0.27 -0.55 8.25 7.53 2nwiE1 ILE 94 HA -0.03 0.20 0.86 -0.75 4.18 4.46 2nwiE1 ILE 94 HB -0.06 0.07 0.00 -0.04 1.89 1.87 2nwiE1 ILE 94 HG12 -0.03 0.04 -0.05 -0.04 1.49 1.41 2nwiE1 ILE 94 HG13 -0.03 -0.07 -0.12 -0.04 1.21 0.95 2nwiE1 ILE 94 HG23 -0.05 0.01 -0.12 -0.04 0.93 0.72 2nwiE1 ILE 94 HD13 -0.03 0.01 -0.01 -0.04 0.88 0.80 2nwiE1 PRO 95 HA -0.03 0.13 0.32 -0.51 4.44 4.35 2nwiE1 PRO 95 HB2 -0.01 -0.19 -0.03 -0.04 2.28 2.01 2nwiE1 PRO 95 HB3 -0.00 0.03 0.04 -0.04 2.02 2.04 2nwiE1 PRO 95 HG2 -0.01 0.04 0.06 -0.04 2.03 2.09 2nwiE1 PRO 95 HG3 -0.01 0.12 0.02 -0.04 2.03 2.13 2nwiE1 PRO 95 HD2 -0.02 0.03 0.15 -0.04 3.68 3.79 2nwiE1 PRO 95 HD3 -0.02 0.39 0.19 -0.04 3.65 4.17 2nwiE1 ILE 96 H -0.02 0.18 0.09 -0.55 8.25 7.95 2nwiE1 ILE 96 HA -0.07 0.16 0.29 -0.75 4.18 3.80 2nwiE1 ILE 96 HB 0.01 -0.05 0.04 -0.04 1.89 1.84 2nwiE1 ILE 96 HG12 -0.02 0.08 -0.03 -0.04 1.49 1.48 2nwiE1 ILE 96 HG13 -0.03 -0.00 0.04 -0.04 1.21 1.17 2nwiE1 ILE 96 HG23 0.07 0.02 -0.17 -0.04 0.93 0.81 2nwiE1 ILE 96 HD13 -0.02 0.02 -0.08 -0.04 0.88 0.76 2nwiE1 GLY 97 H 0.02 0.10 -0.14 -0.55 8.43 7.86 2nwiE1 GLY 97 HA2 0.04 0.10 0.38 -0.51 4.01 4.01 2nwiE1 GLY 97 HA3 0.02 0.02 0.21 -0.51 4.01 3.76 2nwiE1 LYS 98 H -0.01 0.18 -0.49 -0.55 8.42 7.54 2nwiE1 LYS 98 HA -0.02 0.05 0.43 -0.75 4.32 4.04 2nwiE1 LYS 98 HB2 -0.02 -0.08 0.03 -0.04 1.87 1.77 2nwiE1 LYS 98 HB3 -0.04 0.18 -0.02 -0.04 1.79 1.87 2nwiE1 LYS 98 HG2 -0.04 -0.00 -0.07 -0.04 1.46 1.31 2nwiE1 LYS 98 HG3 -0.03 -0.03 0.02 -0.04 1.46 1.39 2nwiE1 LYS 98 HD2 -0.03 0.03 0.00 -0.04 1.69 1.65 2nwiE1 LYS 98 HD3 -0.03 0.01 -0.01 -0.04 1.68 1.61 2nwiE1 LYS 98 HE2 -0.02 0.00 0.00 -0.04 2.99 2.94 2nwiE1 LYS 98 HE3 -0.02 -0.07 0.00 -0.04 2.99 2.87 2nwiE1 ILE 99 H -0.07 0.36 -0.19 -0.55 8.25 7.80 2nwiE1 ILE 99 HA -0.08 0.04 0.30 -0.75 4.18 3.69 2nwiE1 ILE 99 HB -0.32 0.05 0.05 -0.04 1.89 1.64 2nwiE1 ILE 99 HG12 -0.17 -0.05 -0.15 -0.04 1.49 1.08 2nwiE1 ILE 99 HG13 -0.13 0.12 -0.26 -0.04 1.21 0.90 2nwiE1 ILE 99 HG23 -1.07 -0.00 -0.13 -0.04 0.93 -0.32 2nwiE1 ILE 99 HD13 -0.23 0.03 -0.32 -0.04 0.88 0.32 2nwiE1 MET 100 H 0.02 0.53 -0.20 -0.55 8.47 8.28 2nwiE1 MET 100 HA 0.26 0.04 0.38 -0.75 4.52 4.45 2nwiE1 MET 100 HB2 0.07 0.04 0.07 -0.04 2.15 2.29 2nwiE1 MET 100 HB3 0.10 0.02 -0.06 -0.04 2.03 2.05 2nwiE1 MET 100 HG2 0.39 -0.02 -0.08 -0.04 2.63 2.88 2nwiE1 MET 100 HG3 0.16 0.15 -0.05 -0.04 2.56 2.78 2nwiE1 MET 100 HE3 0.08 -0.01 -0.15 -0.04 2.10 1.98 2nwiE1 ARG 101 H 0.02 0.49 -0.15 -0.55 8.46 8.27 2nwiE1 ARG 101 HA 0.02 0.02 0.47 -0.75 4.34 4.10 2nwiE1 ARG 101 HB2 -0.01 0.08 0.19 -0.04 1.90 2.11 2nwiE1 ARG 101 HB3 -0.01 -0.02 -0.02 -0.04 1.80 1.71 2nwiE1 ARG 101 HG2 0.01 -0.03 0.04 -0.04 1.67 1.64 2nwiE1 ARG 101 HG3 0.01 0.12 0.09 -0.04 1.67 1.85 2nwiE1 ARG 101 HD2 -0.01 -0.01 -0.04 -0.04 3.22 3.12 2nwiE1 ARG 101 HD3 -0.01 -0.00 -0.02 -0.04 3.22 3.15 2nwiE1 LYS 102 H -0.04 0.61 -0.17 -0.55 8.42 8.27 2nwiE1 LYS 102 HA -0.11 -0.01 0.27 -0.75 4.32 3.71 2nwiE1 LYS 102 HB2 -0.12 0.23 0.14 -0.04 1.87 2.08 2nwiE1 LYS 102 HB3 -0.40 0.04 -0.01 -0.04 1.79 1.38 2nwiE1 LYS 102 HG2 -0.15 -0.03 0.06 -0.04 1.46 1.31 2nwiE1 LYS 102 HG3 -0.13 -0.03 -0.01 -0.04 1.46 1.25 2nwiE1 LYS 102 HD2 -0.61 0.03 -0.16 -0.04 1.69 0.90 2nwiE1 LYS 102 HD3 -0.20 -0.03 -0.01 -0.04 1.68 1.41 2nwiE1 LYS 102 HE2 -0.19 0.00 -0.07 -0.04 2.99 2.68 2nwiE1 LYS 102 HE3 -0.11 -0.03 -0.04 -0.04 2.99 2.77 2nwiE1 HIS 103 H 0.07 0.32 -0.47 -0.55 8.41 7.78 2nwiE1 HIS 103 HA 0.04 0.13 0.79 -0.75 4.63 4.84 2nwiE1 HIS 103 HB2 0.19 0.06 0.04 -0.04 3.26 3.51 2nwiE1 HIS 103 HB3 0.13 -0.08 0.12 -0.04 3.20 3.32 2nwiE1 HIS 103 HD2 -0.16 0.39 0.05 -0.04 6.97 7.21 2nwiE1 HIS 103 HE1 0.02 -0.07 -0.22 -0.04 7.75 7.44 2nwiE1 ASN 104 H 0.04 0.50 -0.29 -0.55 8.53 8.24 2nwiE1 ASN 104 HA 0.04 0.05 0.32 -0.75 4.76 4.42 2nwiE1 ASN 104 HB2 0.06 0.07 -0.14 -0.04 2.88 2.82 2nwiE1 ASN 104 HB3 0.04 -0.07 0.16 -0.04 2.79 2.88 2nwiE1 ASN 104 HD21 0.00 -0.05 0.01 -0.04 7.03 6.95 2nwiE1 ASN 104 HD22 0.02 0.00 0.07 -0.04 7.74 7.78 2nwiE1 ILE 105 H 0.08 0.47 -0.08 -0.55 8.25 8.17 2nwiE1 ILE 105 HA 0.04 0.08 0.53 -0.75 4.18 4.07 2nwiE1 ILE 105 HB 0.05 -0.06 0.05 -0.04 1.89 1.88 2nwiE1 ILE 105 HG12 -0.26 0.01 -0.04 -0.04 1.49 1.16 2nwiE1 ILE 105 HG13 0.11 0.06 -0.19 -0.04 1.21 1.15 2nwiE1 ILE 105 HG23 -0.23 -0.02 -0.31 -0.04 0.93 0.33 2nwiE1 ILE 105 HD13 0.11 -0.04 -0.07 -0.04 0.88 0.84 2nwiE1 GLU 106 H 0.15 0.18 0.26 -0.55 8.60 8.64 2nwiE1 GLU 106 HA 0.07 0.10 0.85 -0.75 4.29 4.56 2nwiE1 GLU 106 HB2 0.09 -0.05 0.19 -0.04 2.09 2.27 2nwiE1 GLU 106 HB3 0.05 0.01 0.09 -0.04 1.99 2.10 2nwiE1 GLU 106 HG2 0.05 0.01 -0.00 -0.04 2.34 2.36 2nwiE1 GLU 106 HG3 0.07 0.14 0.09 -0.04 2.34 2.60 2nwiE1 ALA 107 H 0.06 0.26 0.22 -0.55 8.40 8.39 2nwiE1 ALA 107 HA 0.11 0.18 0.84 -0.75 4.34 4.72 2nwiE1 ALA 107 HB3 0.08 0.00 -0.11 -0.04 1.41 1.34 2nwiE1 ARG 108 H 0.05 0.59 0.39 -0.55 8.46 8.93 2nwiE1 ARG 108 HA 0.02 0.15 0.50 -0.75 4.34 4.25 2nwiE1 ARG 108 HB2 0.01 -0.01 0.17 -0.04 1.90 2.03 2nwiE1 ARG 108 HB3 0.01 0.06 0.08 -0.04 1.80 1.91 2nwiE1 ARG 108 HG2 0.02 0.00 -0.01 -0.04 1.67 1.65 2nwiE1 ARG 108 HG3 0.02 -0.01 -0.21 -0.04 1.67 1.43 2nwiE1 ARG 108 HD2 0.00 0.03 -0.03 -0.04 3.22 3.18 2nwiE1 ARG 108 HD3 0.00 -0.00 -0.06 -0.04 3.22 3.12 2nwiE1 ARG 109 H -0.00 0.25 0.21 -0.55 8.46 8.37 2nwiE1 ARG 109 HA 0.06 0.27 1.00 -0.75 4.34 4.91 2nwiE1 ARG 109 HB2 -0.04 -0.01 -0.11 -0.04 1.90 1.69 2nwiE1 ARG 109 HB3 -0.07 -0.00 0.15 -0.04 1.80 1.83 2nwiE1 ARG 109 HG2 -0.22 -0.03 -0.22 -0.04 1.67 1.17 2nwiE1 ARG 109 HG3 -0.13 -0.00 -0.11 -0.04 1.67 1.39 2nwiE1 ARG 109 HD2 -0.26 0.03 0.06 -0.04 3.22 3.01 2nwiE1 ARG 109 HD3 -0.82 0.03 -0.10 -0.04 3.22 2.29 2nwiE1 GLU 110 H 0.08 0.75 0.35 -0.55 8.60 9.24 2nwiE1 GLU 110 HA 0.01 0.19 1.00 -0.75 4.29 4.74 2nwiE1 GLU 110 HB2 0.04 -0.04 0.23 -0.04 2.09 2.27 2nwiE1 GLU 110 HB3 0.02 0.05 0.00 -0.04 1.99 2.02 2nwiE1 GLU 110 HG2 0.01 0.06 -0.03 -0.04 2.34 2.34 2nwiE1 GLU 110 HG3 0.02 -0.05 -0.20 -0.04 2.34 2.07 2nwiE1 ILE 111 H -0.00 0.21 0.09 -0.55 8.25 8.00 2nwiE1 ILE 111 HA 0.03 0.05 0.77 -0.75 4.18 4.29 2nwiE1 ILE 111 HB -0.01 -0.01 0.15 -0.04 1.89 1.98 2nwiE1 ILE 111 HG12 -0.09 0.01 -0.06 -0.04 1.49 1.31 2nwiE1 ILE 111 HG13 -0.10 -0.12 -0.09 -0.04 1.21 0.86 2nwiE1 ILE 111 HG23 0.00 0.04 -0.16 -0.04 0.93 0.77 2nwiE1 ILE 111 HD13 -0.07 0.06 -0.14 -0.04 0.88 0.69 2nwiE1 ARG 112 H -0.05 0.38 0.50 -0.55 8.46 8.73 2nwiE1 ARG 112 HA 0.06 0.09 0.68 -0.75 4.34 4.42 2nwiE1 ARG 112 HB2 -0.13 0.01 0.04 -0.04 1.90 1.79 2nwiE1 ARG 112 HB3 0.13 -0.04 0.03 -0.04 1.80 1.88 2nwiE1 ARG 112 HG2 0.03 0.01 -0.01 -0.04 1.67 1.66 2nwiE1 ARG 112 HG3 -0.02 0.05 0.04 -0.04 1.67 1.70 2nwiE1 ARG 112 HD2 -0.01 0.02 -0.02 -0.04 3.22 3.16 2nwiE1 ARG 112 HD3 -0.07 -0.04 -0.08 -0.04 3.22 2.98 2nwiE1 TRP 113 H -0.15 0.45 0.33 -0.55 7.97 8.06 2nwiE1 TRP 113 HA 0.01 0.12 0.36 -0.75 4.62 4.36 2nwiE1 TRP 113 HB2 0.00 -0.01 0.12 -0.04 3.23 3.30 2nwiE1 TRP 113 HB3 0.00 0.09 -0.13 -0.04 3.23 3.15 2nwiE1 TRP 113 HD1 -0.02 0.12 -0.49 -0.04 7.22 6.78 2nwiE1 TRP 113 HE1 -0.10 -0.04 -0.42 -0.04 10.20 9.60 2nwiE1 TRP 113 HE3 -0.00 0.05 -0.14 -0.04 7.59 7.46 2nwiE1 TRP 113 HZ2 -0.06 -0.00 -0.13 -0.04 7.44 7.21 2nwiE1 TRP 113 HZ3 -0.00 0.00 -0.07 -0.04 7.13 7.02 2nwiE1 TRP 113 HH2 0.01 -0.01 -0.07 -0.04 7.19 7.08 2nwiE1 SER 114 H 0.29 0.23 0.10 -0.55 8.46 8.53 2nwiE1 SER 114 HA 0.19 0.27 0.91 -0.75 4.49 5.10 2nwiE1 SER 114 HB2 0.05 0.03 -0.08 -0.04 3.95 3.90 2nwiE1 SER 114 HB3 0.08 -0.05 0.12 -0.04 3.93 4.04 2nwiE1 ARG 115 H 0.19 0.65 0.37 -0.55 8.46 9.11 2nwiE1 ARG 115 HA 0.08 0.11 0.91 -0.75 4.34 4.69 2nwiE1 ARG 115 HB2 0.03 0.07 -0.03 -0.04 1.90 1.94 2nwiE1 ARG 115 HB3 0.08 0.02 -0.26 -0.04 1.80 1.60 2nwiE1 ARG 115 HG2 0.26 0.01 -0.10 -0.04 1.67 1.80 2nwiE1 ARG 115 HG3 0.12 -0.08 -0.05 -0.04 1.67 1.62 2nwiE1 ARG 115 HD2 -0.11 -0.05 -0.12 -0.04 3.22 2.90 2nwiE1 ARG 115 HD3 -0.07 0.05 -0.13 -0.04 3.22 3.03 2nwiE1 VAL 116 H 0.04 0.17 0.21 -0.55 8.24 8.12 2nwiE1 VAL 116 HA 0.05 0.23 1.00 -0.75 4.13 4.65 2nwiE1 VAL 116 HB 0.02 -0.01 0.18 -0.04 2.12 2.26 2nwiE1 VAL 116 HG13 0.00 -0.01 -0.10 -0.04 0.97 0.82 2nwiE1 VAL 116 HG23 0.02 0.00 -0.01 -0.04 0.95 0.92 2nwiE1 GLU 117 H 0.06 0.72 0.38 -0.55 8.60 9.22 2nwiE1 GLU 117 HA 0.02 0.12 0.67 -0.75 4.29 4.35 2nwiE1 GLU 117 HB2 0.02 0.01 0.07 -0.04 2.09 2.15 2nwiE1 GLU 117 HB3 0.02 0.06 -0.16 -0.04 1.99 1.87 2nwiE1 GLU 117 HG2 0.12 0.04 -0.10 -0.04 2.34 2.36 2nwiE1 GLU 117 HG3 0.11 -0.02 -0.28 -0.04 2.34 2.12 2nwiE1 GLU 118 H 0.01 0.15 0.11 -0.55 8.60 8.32 2nwiE1 GLU 118 HA 0.01 0.07 0.62 -0.75 4.29 4.23 2nwiE1 GLU 118 HB2 0.00 -0.01 0.07 -0.04 2.09 2.11 2nwiE1 GLU 118 HB3 0.00 -0.03 0.08 -0.04 1.99 2.01 2nwiE1 GLU 118 HG2 -0.00 0.22 -0.20 -0.04 2.34 2.31 2nwiE1 GLU 118 HG3 0.00 -0.06 -0.03 -0.04 2.34 2.20 2nwiE1 ALA 119 H 0.01 0.74 0.26 -0.55 8.40 8.86 2nwiE1 ALA 119 HA -0.02 -0.02 0.55 -0.75 4.34 4.09 2nwiE1 ALA 119 HB3 -0.03 -0.02 0.05 -0.04 1.41 1.37 2nwiE1 ASP 120 H -0.05 0.09 0.16 -0.55 8.40 8.04 2nwiE1 ASP 120 HA -0.02 0.18 0.55 -0.75 4.63 4.58 2nwiE1 ASP 120 HB2 -0.02 -0.01 0.16 -0.04 2.71 2.80 2nwiE1 ASP 120 HB3 -0.03 0.12 0.14 -0.04 2.70 2.89 2nwiE1 LEU 121 H -0.02 0.17 0.15 -0.55 8.37 8.12 2nwiE1 LEU 121 HA -0.02 0.15 0.25 -0.75 4.35 3.98 2nwiE1 LEU 121 HB2 -0.01 0.02 0.17 -0.04 1.64 1.77 2nwiE1 LEU 121 HB3 -0.01 -0.02 0.09 -0.04 1.64 1.66 2nwiE1 LEU 121 HG -0.01 0.02 -0.05 -0.04 1.64 1.56 2nwiE1 LEU 121 HD13 -0.01 0.01 0.03 -0.04 0.93 0.91 2nwiE1 LEU 121 HD23 -0.01 0.01 0.02 -0.04 0.89 0.87 2nwiE1 ALA 122 H -0.02 0.06 -0.13 -0.55 8.40 7.76 2nwiE1 ALA 122 HA -0.01 0.13 0.35 -0.75 4.34 4.05 2nwiE1 ALA 122 HB3 -0.02 0.02 0.03 -0.04 1.41 1.41 2nwiE1 LEU 123 H -0.06 0.05 -0.30 -0.55 8.37 7.52 2nwiE1 LEU 123 HA -0.07 0.09 0.41 -0.75 4.35 4.03 2nwiE1 LEU 123 HB2 -0.19 -0.03 0.04 -0.04 1.64 1.42 2nwiE1 LEU 123 HB3 -0.13 0.02 0.06 -0.04 1.64 1.55 2nwiE1 LEU 123 HG -0.13 0.05 -0.29 -0.04 1.64 1.23 2nwiE1 LEU 123 HD13 -0.19 0.00 -0.02 -0.04 0.93 0.68 2nwiE1 LEU 123 HD23 -0.52 -0.01 -0.05 -0.04 0.89 0.27 2nwiE1 ALA 124 H -0.05 0.55 -0.15 -0.55 8.40 8.20 2nwiE1 ALA 124 HA -0.03 0.00 0.37 -0.75 4.34 3.93 2nwiE1 ALA 124 HB3 -0.02 0.05 -0.02 -0.04 1.41 1.37 2nwiE1 LYS 125 H -0.03 0.52 -0.22 -0.55 8.42 8.14 2nwiE1 LYS 125 HA -0.02 0.04 0.39 -0.75 4.32 3.97 2nwiE1 LYS 125 HB2 -0.01 0.04 0.08 -0.04 1.87 1.94 2nwiE1 LYS 125 HB3 -0.01 -0.04 0.04 -0.04 1.79 1.75 2nwiE1 LYS 125 HG2 -0.01 -0.08 0.04 -0.04 1.46 1.36 2nwiE1 LYS 125 HG3 -0.02 0.88 0.23 -0.04 1.46 2.51 2nwiE1 LYS 125 HD2 -0.01 0.00 -0.03 -0.04 1.69 1.61 2nwiE1 LYS 125 HD3 -0.01 -0.07 -0.09 -0.04 1.68 1.47 2nwiE1 LYS 125 HE2 -0.01 -0.12 -0.16 -0.04 2.99 2.66 2nwiE1 LYS 125 HE3 -0.00 0.04 -0.03 -0.04 2.99 2.95 2nwiE1 GLU 126 H -0.02 0.50 -0.08 -0.55 8.60 8.45 2nwiE1 GLU 126 HA -0.01 0.02 0.44 -0.75 4.29 3.99 2nwiE1 GLU 126 HB2 0.04 -0.07 0.10 -0.04 2.09 2.12 2nwiE1 GLU 126 HB3 -0.01 0.09 0.25 -0.04 1.99 2.28 2nwiE1 GLU 126 HG2 0.01 0.03 -0.14 -0.04 2.34 2.19 2nwiE1 GLU 126 HG3 0.07 -0.00 -0.11 -0.04 2.34 2.25 2nwiE1 LEU 127 H -0.06 0.58 -0.13 -0.55 8.37 8.21 2nwiE1 LEU 127 HA -0.17 0.04 0.50 -0.75 4.35 3.97 2nwiE1 LEU 127 HB2 -0.05 0.01 0.03 -0.04 1.64 1.60 2nwiE1 LEU 127 HB3 -0.06 -0.01 0.00 -0.04 1.64 1.53 2nwiE1 LEU 127 HG -0.05 0.07 -0.03 -0.04 1.64 1.59 2nwiE1 LEU 127 HD13 0.01 -0.04 -0.17 -0.04 0.93 0.70 2nwiE1 LEU 127 HD23 -0.03 -0.00 -0.11 -0.04 0.89 0.71 2nwiE1 GLY 128 H -0.06 0.35 -0.29 -0.55 8.43 7.89 2nwiE1 GLY 128 HA2 -0.04 0.05 0.28 -0.51 4.01 3.79 2nwiE1 GLY 128 HA3 -0.07 0.03 0.48 -0.51 4.01 3.95 2nwiE1 ILE 129 H -0.04 0.31 0.03 -0.55 8.25 8.01 2nwiE1 ILE 129 HA -0.04 0.17 0.83 -0.75 4.18 4.39 2nwiE1 ILE 129 HB -0.01 0.12 0.03 -0.04 1.89 1.98 2nwiE1 ILE 129 HG12 -0.03 0.04 0.06 -0.04 1.49 1.52 2nwiE1 ILE 129 HG13 -0.01 -0.04 -0.24 -0.04 1.21 0.87 2nwiE1 ILE 129 HG23 -0.03 -0.01 -0.17 -0.04 0.93 0.67 2nwiE1 ILE 129 HD13 0.01 0.01 -0.06 -0.04 0.88 0.79 2nwiE1 ALA 130 H -0.01 0.05 0.15 -0.55 8.40 8.04 2nwiE1 ALA 130 HA -0.01 0.17 0.70 -0.75 4.34 4.45 2nwiE1 ALA 130 HB3 -0.01 -0.01 0.07 -0.04 1.41 1.43 2nwiE1 ASP 131 H 0.00 0.07 0.14 -0.55 8.40 8.06 2nwiE1 ASP 131 HA 0.01 0.07 0.67 -0.75 4.63 4.62 2nwiE1 ASP 131 HB2 0.02 0.06 0.17 -0.04 2.71 2.91 2nwiE1 ASP 131 HB3 0.02 -0.03 0.16 -0.04 2.70 2.81 2nwiE1 ARG 132 H 0.00 0.15 0.12 -0.55 8.46 8.18 2nwiE1 ARG 132 HA 0.00 0.19 0.46 -0.75 4.34 4.24 2nwiE1 ARG 132 HB2 0.00 -0.02 0.09 -0.04 1.90 1.92 2nwiE1 ARG 132 HB3 -0.00 -0.01 0.14 -0.04 1.80 1.89 2nwiE1 ARG 132 HG2 -0.01 0.01 -0.13 -0.04 1.67 1.50 2nwiE1 ARG 132 HG3 -0.00 0.15 -0.11 -0.04 1.67 1.67 2nwiE1 ARG 132 HD2 -0.01 -0.04 -0.01 -0.04 3.22 3.12 2nwiE1 ARG 132 HD3 -0.01 0.01 -0.08 -0.04 3.22 3.10 2nwiE1 ARG 133 H 0.01 0.00 -0.20 -0.55 8.46 7.73 2nwiE1 ARG 133 HA 0.02 0.19 0.63 -0.75 4.34 4.42 2nwiE1 ARG 133 HB2 0.00 -0.07 0.08 -0.04 1.90 1.87 2nwiE1 ARG 133 HB3 -0.01 0.06 -0.03 -0.04 1.80 1.78 2nwiE1 ARG 133 HG2 0.00 0.05 -0.06 -0.04 1.67 1.63 2nwiE1 ARG 133 HG3 0.01 -0.09 0.01 -0.04 1.67 1.56 2nwiE1 ARG 133 HD2 -0.01 0.05 -0.04 -0.04 3.22 3.18 2nwiE1 ARG 133 HD3 0.00 0.02 -0.02 -0.04 3.22 3.18 2nwiE1 VAL 134 H 0.05 0.68 0.44 -0.55 8.24 8.86 2nwiE1 VAL 134 HA 0.10 0.09 0.85 -0.75 4.13 4.42 2nwiE1 VAL 134 HB 0.19 0.06 -0.07 -0.04 2.12 2.26 2nwiE1 VAL 134 HG13 0.08 -0.01 -0.26 -0.04 0.97 0.74 2nwiE1 VAL 134 HG23 0.17 -0.01 -0.17 -0.04 0.95 0.90 2nwiE1 ILE 135 H 0.14 0.46 0.29 -0.55 8.25 8.60 2nwiE1 ILE 135 HA 0.08 0.21 0.97 -0.75 4.18 4.69 2nwiE1 ILE 135 HB 0.30 -0.05 0.16 -0.04 1.89 2.26 2nwiE1 ILE 135 HG12 0.07 0.04 -0.06 -0.04 1.49 1.50 2nwiE1 ILE 135 HG13 0.03 -0.10 -0.06 -0.04 1.21 1.04 2nwiE1 ILE 135 HG23 0.14 0.01 -0.24 -0.04 0.93 0.79 2nwiE1 ILE 135 HD13 0.07 -0.00 -0.03 -0.04 0.88 0.88 2nwiE1 SER 136 H 0.10 0.83 0.39 -0.55 8.46 9.23 2nwiE1 SER 136 HA -0.22 0.34 1.15 -0.75 4.49 5.00 2nwiE1 SER 136 HB2 0.26 -0.06 -0.01 -0.04 3.95 4.10 2nwiE1 SER 136 HB3 0.24 -0.03 0.06 -0.04 3.93 4.16 2nwiE1 ARG 137 H -0.37 0.56 0.39 -0.55 8.46 8.49 2nwiE1 ARG 137 HA -0.26 0.27 0.89 -0.75 4.34 4.49 2nwiE1 ARG 137 HB2 -0.14 -0.13 -0.03 -0.04 1.90 1.56 2nwiE1 ARG 137 HB3 -0.10 0.13 0.16 -0.04 1.80 1.95 2nwiE1 ARG 137 HG2 0.03 0.06 -0.09 -0.04 1.67 1.63 2nwiE1 ARG 137 HG3 -0.14 -0.13 -0.51 -0.04 1.67 0.84 2nwiE1 ARG 137 HD2 0.50 -0.04 -0.12 -0.04 3.22 3.51 2nwiE1 ARG 137 HD3 0.12 -0.11 -0.10 -0.04 3.22 3.08 2nwiE1 ASN 138 H -1.05 0.58 0.40 -0.55 8.53 7.92 2nwiE1 ASN 138 HA -0.67 0.45 1.00 -0.75 4.76 4.79 2nwiE1 ASN 138 HB2 -2.09 -0.01 0.05 -0.04 2.88 0.78 2nwiE1 ASN 138 HB3 -2.40 -0.08 0.12 -0.04 2.79 0.39 2nwiE1 ASN 138 HD21 -0.18 -0.06 -0.12 -0.04 7.03 6.63 2nwiE1 ASN 138 HD22 -0.37 -0.03 -0.05 -0.04 7.74 7.25 2nwiE1 TYR 139 H -0.51 0.57 0.42 -0.55 8.29 8.22 2nwiE1 TYR 139 HA -0.16 0.13 0.84 -0.75 4.56 4.61 2nwiE1 TYR 139 HB2 -0.08 0.02 -0.19 -0.04 3.06 2.77 2nwiE1 TYR 139 HB3 -0.15 0.05 -0.13 -0.04 2.98 2.71 2nwiE1 TYR 139 HD2 -0.10 0.04 -0.39 -0.04 7.15 6.66 2nwiE1 TYR 139 HE2 -0.02 -0.02 -0.18 -0.04 6.85 6.58 2nwiE1 ASN 140 H 0.08 0.57 0.38 -0.55 8.53 9.02 2nwiE1 ASN 140 HA -0.03 0.25 1.10 -0.75 4.76 5.32 2nwiE1 ASN 140 HB2 0.03 -0.03 0.21 -0.04 2.88 3.05 2nwiE1 ASN 140 HB3 0.02 0.02 -0.08 -0.04 2.79 2.70 2nwiE1 ASN 140 HD21 -0.00 0.09 0.03 -0.04 7.03 7.11 2nwiE1 ASN 140 HD22 0.01 -0.04 0.02 -0.04 7.74 7.70 2nwiE1 ILE 141 H 0.04 0.70 0.38 -0.55 8.25 8.81 2nwiE1 ILE 141 HA 0.11 0.23 1.01 -0.75 4.18 4.78 2nwiE1 ILE 141 HB 0.07 -0.08 0.21 -0.04 1.89 2.05 2nwiE1 ILE 141 HG12 0.23 0.04 -0.04 -0.04 1.49 1.67 2nwiE1 ILE 141 HG13 0.21 0.00 -0.08 -0.04 1.21 1.31 2nwiE1 ILE 141 HG23 0.07 0.01 -0.17 -0.04 0.93 0.80 2nwiE1 ILE 141 HD13 0.14 -0.01 -0.10 -0.04 0.88 0.87 2nwiE1 ILE 142 H 0.06 0.84 0.32 -0.55 8.25 8.91 2nwiE1 ILE 142 HA 0.04 0.25 0.75 -0.75 4.18 4.47 2nwiE1 ILE 142 HB 0.03 -0.06 0.02 -0.04 1.89 1.84 2nwiE1 ILE 142 HG12 0.04 0.01 -0.21 -0.04 1.49 1.28 2nwiE1 ILE 142 HG13 0.02 0.01 -0.18 -0.04 1.21 1.02 2nwiE1 ILE 142 HG23 0.01 -0.01 -0.36 -0.04 0.93 0.52 2nwiE1 ILE 142 HD13 0.02 0.01 -0.32 -0.04 0.88 0.55 2nwiE1 HIS 143 H 0.08 0.81 0.29 -0.55 8.41 9.04 2nwiE1 HIS 143 HA -0.01 0.17 0.96 -0.75 4.63 4.99 2nwiE1 HIS 143 HB2 -0.03 -0.02 -0.10 -0.04 3.26 3.08 2nwiE1 HIS 143 HB3 -0.06 0.05 0.09 -0.04 3.20 3.24 2nwiE1 HIS 143 HD2 -0.09 0.06 -0.07 -0.04 6.97 6.81 2nwiE1 HIS 143 HE1 -0.01 -0.06 0.11 -0.04 7.75 7.75 2nwiE1 ARG 144 H -0.35 0.21 0.15 -0.55 8.46 7.92 2nwiE1 ARG 144 HA -0.20 0.02 0.34 -0.75 4.34 3.75 2nwiE1 ARG 144 HB2 -0.23 0.18 -0.01 -0.04 1.90 1.79 2nwiE1 ARG 144 HB3 -0.16 0.00 0.23 -0.04 1.80 1.84 2nwiE1 ARG 144 HG2 -0.31 -0.00 0.08 -0.04 1.67 1.40 2nwiE1 ARG 144 HG3 -1.22 -0.03 -0.03 -0.04 1.67 0.35 2nwiE1 ARG 144 HD2 -0.09 -0.01 0.02 -0.04 3.22 3.10 2nwiE1 ARG 144 HD3 -0.08 0.04 -0.02 -0.04 3.22 3.12 2nwiE1 GLY 145 H -0.06 0.02 -0.38 -0.55 8.43 7.46 2nwiE1 GLY 145 HA2 -0.03 -0.03 0.19 -0.51 4.01 3.63 2nwiE1 GLY 145 HA3 -0.04 0.11 0.34 -0.51 4.01 3.91 2nwiE1 LYS 146 H -0.02 0.35 -0.40 -0.55 8.42 7.79 2nwiE1 LYS 146 HA -0.01 0.15 0.84 -0.75 4.32 4.55 2nwiE1 LYS 146 HB2 -0.01 0.09 -0.03 -0.04 1.87 1.88 2nwiE1 LYS 146 HB3 -0.00 0.11 0.00 -0.04 1.79 1.86 2nwiE1 LYS 146 HG2 -0.02 0.01 -0.28 -0.04 1.46 1.12 2nwiE1 LYS 146 HG3 -0.02 -0.02 -0.03 -0.04 1.46 1.35 2nwiE1 LYS 146 HD2 -0.01 0.09 0.08 -0.04 1.69 1.81 2nwiE1 LYS 146 HD3 -0.01 0.05 0.06 -0.04 1.68 1.74 2nwiE1 LYS 146 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.89 2nwiE1 LYS 146 HE3 -0.01 -0.03 0.01 -0.04 2.99 2.91 2nwiE1 VAL 147 H 0.00 0.19 0.09 -0.55 8.24 7.97 2nwiE1 VAL 147 HA 0.02 -0.00 0.45 -0.75 4.13 3.84 2nwiE1 VAL 147 HB 0.00 0.16 0.09 -0.04 2.12 2.34 2nwiE1 VAL 147 HG13 0.00 -0.03 -0.19 -0.04 0.97 0.72 2nwiE1 VAL 147 HG23 0.00 0.05 0.03 -0.04 0.95 0.99 2nwiE1 LEU 148 H 0.03 0.78 0.58 -0.55 8.37 9.21 2nwiE1 LEU 148 HA -0.02 0.15 0.84 -0.75 4.35 4.57 2nwiE1 LEU 148 HB2 0.04 -0.03 0.08 -0.04 1.64 1.69 2nwiE1 LEU 148 HB3 0.02 -0.01 0.08 -0.04 1.64 1.68 2nwiE1 LEU 148 HG -0.10 -0.03 -0.15 -0.04 1.64 1.31 2nwiE1 LEU 148 HD13 -0.29 0.00 0.01 -0.04 0.93 0.61 2nwiE1 LEU 148 HD23 -0.14 -0.03 -0.12 -0.04 0.89 0.56 2nwiE1 ILE 149 H 0.02 0.30 0.30 -0.55 8.25 8.32 2nwiE1 ILE 149 HA 0.03 0.34 0.87 -0.75 4.18 4.67 2nwiE1 ILE 149 HB 0.01 -0.12 -0.00 -0.04 1.89 1.73 2nwiE1 ILE 149 HG12 0.06 0.17 -0.24 -0.04 1.49 1.43 2nwiE1 ILE 149 HG13 0.03 -0.14 -0.59 -0.04 1.21 0.46 2nwiE1 ILE 149 HG23 -0.00 0.01 -0.17 -0.04 0.93 0.72 2nwiE1 ILE 149 HD13 0.11 -0.02 -0.14 -0.04 0.88 0.79 2nwiE1 ASN 150 H 0.06 0.59 0.35 -0.55 8.53 8.98 2nwiE1 ASN 150 HA -0.11 0.25 1.18 -0.75 4.76 5.33 2nwiE1 ASN 150 HB2 -0.01 0.04 0.08 -0.04 2.88 2.95 2nwiE1 ASN 150 HB3 0.10 -0.06 0.18 -0.04 2.79 2.96 2nwiE1 ASN 150 HD21 -0.14 -0.05 -0.09 -0.04 7.03 6.70 2nwiE1 ASN 150 HD22 -0.08 0.01 -0.06 -0.04 7.74 7.57 2nwiE1 ILE 151 H -0.42 0.74 0.39 -0.55 8.25 8.41 2nwiE1 ILE 151 HA -0.22 0.29 1.04 -0.75 4.18 4.53 2nwiE1 ILE 151 HB -1.22 0.02 0.04 -0.04 1.89 0.69 2nwiE1 ILE 151 HG12 -0.17 -0.01 -0.16 -0.04 1.49 1.11 2nwiE1 ILE 151 HG13 -0.20 -0.04 -0.59 -0.04 1.21 0.34 2nwiE1 ILE 151 HG23 -0.27 -0.02 -0.26 -0.04 0.93 0.34 2nwiE1 ILE 151 HD13 -0.07 -0.01 -0.16 -0.04 0.88 0.59 2nwiE1 THR 152 H -0.17 0.64 0.40 -0.55 8.28 8.59 2nwiE1 THR 152 HA -0.41 0.37 1.17 -0.75 4.39 4.77 2nwiE1 THR 152 HB -0.02 -0.08 0.23 -0.04 4.32 4.41 2nwiE1 THR 152 HG23 -0.19 0.01 -0.07 -0.04 1.22 0.93 2nwiE1 GLU 153 H -0.46 0.70 0.39 -0.55 8.60 8.68 2nwiE1 GLU 153 HA -0.22 0.28 1.15 -0.75 4.29 4.75 2nwiE1 GLU 153 HB2 -0.42 0.00 0.04 -0.04 2.09 1.67 2nwiE1 GLU 153 HB3 -0.62 0.03 -0.10 -0.04 1.99 1.26 2nwiE1 GLU 153 HG2 0.03 -0.02 -0.15 -0.04 2.34 2.15 2nwiE1 GLU 153 HG3 -0.10 -0.09 -0.38 -0.04 2.34 1.72 2nwiE1 PHE 154 H -0.02 0.72 0.44 -0.55 8.34 8.93 2nwiE1 PHE 154 HA -0.23 0.37 0.95 -0.75 4.62 4.96 2nwiE1 PHE 154 HB2 0.01 -0.06 0.17 -0.04 3.15 3.22 2nwiE1 PHE 154 HB3 -0.00 -0.01 0.00 -0.04 3.06 3.01 2nwiE1 PHE 154 HD2 0.02 0.05 -0.06 -0.04 7.28 7.25 2nwiE1 PHE 154 HE2 0.08 -0.01 -0.10 -0.04 7.38 7.31 2nwiE1 PHE 154 HZ 0.13 -0.02 -0.08 -0.04 7.32 7.31 2nwiE1 PHE 155 H -0.09 0.58 0.26 -0.55 8.34 8.53 2nwiE1 PHE 155 HA 0.25 0.34 1.00 -0.75 4.62 5.46 2nwiE1 PHE 155 HB2 -0.00 -0.16 0.07 -0.04 3.15 3.02 2nwiE1 PHE 155 HB3 0.15 0.15 0.02 -0.04 3.06 3.34 2nwiE1 PHE 155 HD2 0.05 0.07 -0.02 -0.04 7.28 7.34 2nwiE1 PHE 155 HE2 0.02 0.04 -0.13 -0.04 7.38 7.27 2nwiE1 PHE 155 HZ 0.01 -0.01 -0.11 -0.04 7.32 7.18 2nwiE1 PRO 156 HA 0.15 0.12 0.65 -0.51 4.44 4.85 2nwiE1 PRO 156 HB2 0.03 -0.07 0.05 -0.04 2.28 2.26 2nwiE1 PRO 156 HB3 0.05 0.03 0.02 -0.04 2.02 2.09 2nwiE1 PRO 156 HG2 -0.05 0.09 0.15 -0.04 2.03 2.18 2nwiE1 PRO 156 HG3 0.01 0.10 -0.00 -0.04 2.03 2.10 2nwiE1 PRO 156 HD2 0.44 0.29 0.08 -0.04 3.68 4.44 2nwiE1 PRO 156 HD3 0.25 0.10 -0.11 -0.04 3.65 3.86 2nwiE1 MET 157 H 0.12 0.43 0.31 -0.55 8.47 8.78 2nwiE1 MET 157 HA 0.30 0.02 0.21 -0.75 4.52 4.29 2nwiE1 MET 157 HB2 -0.03 0.02 0.03 -0.04 2.15 2.13 2nwiE1 MET 157 HB3 -0.41 -0.03 0.03 -0.04 2.03 1.57 2nwiE1 MET 157 HG2 -0.07 -0.01 -0.04 -0.04 2.63 2.47 2nwiE1 MET 157 HG3 0.01 0.10 -0.32 -0.04 2.56 2.32 2nwiE1 MET 157 HE3 -0.46 0.00 -0.04 -0.04 2.10 1.56 2nwiE1 GLU 158 H 0.10 0.14 -0.28 -0.55 8.60 8.01 2nwiE1 GLU 158 HA 0.12 0.07 0.27 -0.75 4.29 4.00 2nwiE1 GLU 158 HB2 0.03 0.01 0.14 -0.04 2.09 2.23 2nwiE1 GLU 158 HB3 0.04 -0.08 0.13 -0.04 1.99 2.04 2nwiE1 GLU 158 HG2 0.01 0.03 0.01 -0.04 2.34 2.35 2nwiE1 GLU 158 HG3 -0.02 0.14 -0.21 -0.04 2.34 2.20 2nwiE1 ARG 159 H 0.07 0.42 -0.34 -0.55 8.46 8.07 2nwiE1 ARG 159 HA -0.10 0.13 0.68 -0.75 4.34 4.30 2nwiE1 ARG 159 HB2 -0.50 0.12 0.06 -0.04 1.90 1.53 2nwiE1 ARG 159 HB3 -0.80 -0.04 0.11 -0.04 1.80 1.03 2nwiE1 ARG 159 HG2 -0.20 -0.07 -0.11 -0.04 1.67 1.26 2nwiE1 ARG 159 HG3 -0.21 -0.01 0.01 -0.04 1.67 1.42 2nwiE1 ARG 159 HD2 -0.67 0.29 -0.01 -0.04 3.22 2.78 2nwiE1 ARG 159 HD3 -0.68 -0.07 -0.02 -0.04 3.22 2.41 2nwiE1 PHE 160 H 0.32 0.40 -0.34 -0.55 8.34 8.17 2nwiE1 PHE 160 HA 0.10 0.27 0.69 -0.75 4.62 4.93 2nwiE1 PHE 160 HB2 0.19 0.04 0.01 -0.04 3.15 3.34 2nwiE1 PHE 160 HB3 -0.02 -0.12 -0.03 -0.04 3.06 2.85 2nwiE1 PHE 160 HD2 0.10 0.02 -0.17 -0.04 7.28 7.19 2nwiE1 PHE 160 HE2 0.10 -0.01 -0.10 -0.04 7.38 7.32 2nwiE1 PHE 160 HZ 0.13 0.11 0.00 -0.04 7.32 7.52