============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. HIS 17 0.900 16.858 116.676 158.527 -99.200 -91.000 TRP 34 1.040 25.662 111.456 153.863 -99.200 -91.000 TRP6 34 1.020 26.449 113.233 152.522 -99.200 -91.000 TYR 35 0.840 29.825 104.250 153.964 -99.200 -91.000 PHE 65 1.000 28.421 106.216 160.559 -99.200 -91.000 HIS 68 0.900 33.839 108.368 164.792 -99.200 -91.000 PHE 73 1.000 25.969 106.902 174.084 -99.200 -91.000 HIS 74 0.900 35.045 108.331 178.520 -99.200 -91.000 TRP 80 1.040 36.407 111.922 174.960 -99.200 -91.000 TRP6 80 1.020 37.004 109.637 175.031 -99.200 -91.000 TYR 82 0.840 43.983 113.069 173.840 -99.200 -91.000 PHE 87 1.000 63.764 117.775 177.630 -99.200 -91.000 TYR 88 0.840 63.211 124.403 179.802 -99.200 -91.000 HIS 90 0.900 71.613 126.930 176.008 -99.200 -91.000 PHE 91 1.000 68.258 129.174 173.309 -99.200 -91.000 PHE 107 1.000 60.837 124.490 169.663 -99.200 -91.000 HIS 119 0.900 41.233 122.360 166.031 -99.200 -91.000 PHE 162 1.000 69.622 120.857 167.551 -99.200 -91.000 TYR 167 0.840 58.283 115.691 172.755 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2otjE1 PRO 1 HA 0.01 -0.09 0.22 -0.51 4.44 4.07 2otjE1 PRO 1 HB2 0.00 -0.03 -0.07 -0.04 2.28 2.13 2otjE1 PRO 1 HB3 0.00 -0.04 0.02 -0.04 2.02 1.96 2otjE1 PRO 1 HG2 -0.01 -0.06 0.01 -0.04 2.03 1.93 2otjE1 PRO 1 HG3 0.00 -0.04 0.02 -0.04 2.03 1.98 2otjE1 PRO 1 HD2 0.01 0.25 -0.06 -0.04 3.68 3.83 2otjE1 PRO 1 HD3 0.01 -0.09 -0.16 -0.04 3.65 3.36 2otjE1 ARG 2 H 0.02 0.23 0.13 -0.55 8.46 8.29 2otjE1 ARG 2 HA 0.03 0.27 0.84 -0.75 4.34 4.73 2otjE1 ARG 2 HB2 0.03 0.05 -0.13 -0.04 1.90 1.81 2otjE1 ARG 2 HB3 0.02 -0.04 0.01 -0.04 1.80 1.75 2otjE1 ARG 2 HG2 0.03 -0.02 -0.40 -0.04 1.67 1.24 2otjE1 ARG 2 HG3 0.04 0.01 -0.13 -0.04 1.67 1.54 2otjE1 ARG 2 HD2 0.03 0.00 -0.10 -0.04 3.22 3.11 2otjE1 ARG 2 HD3 0.02 -0.02 -0.11 -0.04 3.22 3.08 2otjE1 VAL 3 H 0.04 0.58 0.28 -0.55 8.24 8.59 2otjE1 VAL 3 HA 0.03 0.16 0.93 -0.75 4.13 4.49 2otjE1 VAL 3 HB 0.03 0.02 0.06 -0.04 2.12 2.20 2otjE1 VAL 3 HG13 0.01 0.02 -0.17 -0.04 0.97 0.79 2otjE1 VAL 3 HG23 0.04 0.02 -0.02 -0.04 0.95 0.96 2otjE1 GLU 4 H 0.04 0.20 0.14 -0.55 8.60 8.43 2otjE1 GLU 4 HA 0.05 0.30 1.01 -0.75 4.29 4.91 2otjE1 GLU 4 HB2 0.04 -0.01 0.10 -0.04 2.09 2.18 2otjE1 GLU 4 HB3 0.04 0.01 -0.06 -0.04 1.99 1.93 2otjE1 GLU 4 HG2 0.04 0.01 -0.13 -0.04 2.34 2.22 2otjE1 GLU 4 HG3 0.04 -0.06 -0.39 -0.04 2.34 1.89 2otjE1 LEU 5 H 0.09 0.72 0.29 -0.55 8.37 8.92 2otjE1 LEU 5 HA 0.11 0.15 0.93 -0.75 4.35 4.79 2otjE1 LEU 5 HB2 0.15 -0.02 0.19 -0.04 1.64 1.92 2otjE1 LEU 5 HB3 0.28 0.05 -0.06 -0.04 1.64 1.86 2otjE1 LEU 5 HG 0.06 0.00 -0.20 -0.04 1.64 1.46 2otjE1 LEU 5 HD13 -0.04 -0.01 -0.06 -0.04 0.93 0.78 2otjE1 LEU 5 HD23 0.08 0.02 -0.05 -0.04 0.89 0.90 2otjE1 GLU 6 H 0.09 0.17 0.07 -0.55 8.60 8.39 2otjE1 GLU 6 HA 0.04 0.11 0.61 -0.75 4.29 4.30 2otjE1 GLU 6 HB2 0.03 -0.04 0.15 -0.04 2.09 2.19 2otjE1 GLU 6 HB3 0.00 0.10 0.03 -0.04 1.99 2.08 2otjE1 GLU 6 HG2 0.03 0.01 -0.04 -0.04 2.34 2.29 2otjE1 GLU 6 HG3 0.04 -0.02 0.01 -0.04 2.34 2.32 2otjE1 ILE 7 H -0.02 0.35 0.33 -0.55 8.25 8.36 2otjE1 ILE 7 HA -0.73 0.05 0.57 -0.75 4.18 3.31 2otjE1 ILE 7 HB -0.15 -0.08 -0.02 -0.04 1.89 1.59 2otjE1 ILE 7 HG12 -0.29 0.36 -0.33 -0.04 1.49 1.19 2otjE1 ILE 7 HG13 -0.78 -0.11 -0.08 -0.04 1.21 0.21 2otjE1 ILE 7 HG23 -0.05 0.01 -0.08 -0.04 0.93 0.77 2otjE1 ILE 7 HD13 -0.07 -0.04 -0.33 -0.04 0.88 0.40 2otjE1 PRO 8 HA -0.13 0.04 0.45 -0.51 4.44 4.28 2otjE1 PRO 8 HB2 -0.21 -0.06 0.02 -0.04 2.28 1.99 2otjE1 PRO 8 HB3 -0.12 -0.01 0.12 -0.04 2.02 1.96 2otjE1 PRO 8 HG2 -0.19 0.00 0.05 -0.04 2.03 1.85 2otjE1 PRO 8 HG3 -0.14 0.08 0.09 -0.04 2.03 2.02 2otjE1 PRO 8 HD2 -1.12 0.06 0.16 -0.04 3.68 2.74 2otjE1 PRO 8 HD3 -0.94 0.22 0.26 -0.04 3.65 3.14 2otjE1 GLU 9 H -0.08 0.09 0.20 -0.55 8.60 8.25 2otjE1 GLU 9 HA -0.07 0.20 0.47 -0.75 4.29 4.13 2otjE1 GLU 9 HB2 -0.04 0.04 0.06 -0.04 2.09 2.10 2otjE1 GLU 9 HB3 -0.05 0.01 0.15 -0.04 1.99 2.06 2otjE1 GLU 9 HG2 -0.05 -0.05 0.14 -0.04 2.34 2.34 2otjE1 GLU 9 HG3 -0.05 0.00 -0.01 -0.04 2.34 2.24 2otjE1 ASP 10 H -0.08 -0.02 -0.09 -0.55 8.40 7.66 2otjE1 ASP 10 HA -0.05 0.06 0.38 -0.75 4.63 4.27 2otjE1 ASP 10 HB2 -0.06 -0.04 0.11 -0.04 2.71 2.67 2otjE1 ASP 10 HB3 -0.08 -0.01 0.01 -0.04 2.70 2.57 2otjE1 VAL 11 H -0.12 0.11 -0.68 -0.55 8.24 7.00 2otjE1 VAL 11 HA -0.05 0.26 0.94 -0.75 4.13 4.53 2otjE1 VAL 11 HB -0.26 0.02 -0.08 -0.04 2.12 1.76 2otjE1 VAL 11 HG13 0.02 0.05 -0.15 -0.04 0.97 0.85 2otjE1 VAL 11 HG23 -0.08 -0.06 -0.15 -0.04 0.95 0.62 2otjE1 ASP 12 H -0.01 0.56 0.28 -0.55 8.40 8.68 2otjE1 ASP 12 HA -0.03 0.15 0.78 -0.75 4.63 4.78 2otjE1 ASP 12 HB2 -0.01 -0.01 0.08 -0.04 2.71 2.74 2otjE1 ASP 12 HB3 -0.00 -0.06 -0.02 -0.04 2.70 2.58 2otjE1 ALA 13 H 0.02 0.26 0.12 -0.55 8.40 8.24 2otjE1 ALA 13 HA 0.06 0.12 1.17 -0.75 4.34 4.93 2otjE1 ALA 13 HB3 0.15 0.02 0.00 -0.04 1.41 1.54 2otjE1 GLU 14 H 0.03 0.28 0.23 -0.55 8.60 8.59 2otjE1 GLU 14 HA 0.01 0.18 0.91 -0.75 4.29 4.64 2otjE1 GLU 14 HB2 0.00 0.02 -0.05 -0.04 2.09 2.02 2otjE1 GLU 14 HB3 0.00 -0.04 0.04 -0.04 1.99 1.96 2otjE1 GLU 14 HG2 -0.02 -0.02 -0.09 -0.04 2.34 2.17 2otjE1 GLU 14 HG3 -0.01 0.03 0.08 -0.04 2.34 2.40 2otjE1 GLN 15 H -0.01 0.22 0.20 -0.55 8.47 8.33 2otjE1 GLN 15 HA -0.02 0.10 0.81 -0.75 4.36 4.50 2otjE1 GLN 15 HB2 0.00 0.02 -0.12 -0.04 2.15 2.02 2otjE1 GLN 15 HB3 0.00 -0.12 0.01 -0.04 2.02 1.88 2otjE1 GLN 15 HG2 -0.02 0.34 -0.15 -0.04 2.40 2.54 2otjE1 GLN 15 HG3 -0.01 -0.02 -0.17 -0.04 2.39 2.14 2otjE1 GLN 15 HE21 0.01 -0.20 0.03 -0.04 6.97 6.77 2otjE1 GLN 15 HE22 0.00 0.10 -0.07 -0.04 7.69 7.68 2otjE1 ASP 16 H -0.05 0.40 0.20 -0.55 8.40 8.40 2otjE1 ASP 16 HA -0.12 0.13 0.90 -0.75 4.63 4.78 2otjE1 ASP 16 HB2 -0.28 0.01 0.11 -0.04 2.71 2.51 2otjE1 ASP 16 HB3 -0.12 -0.02 -0.08 -0.04 2.70 2.45 2otjE1 HIS 17 H -0.10 0.15 0.16 -0.55 8.41 8.07 2otjE1 HIS 17 HA -0.05 0.04 0.38 -0.75 4.63 4.25 2otjE1 HIS 17 HB2 -0.07 0.19 0.19 -0.04 3.26 3.54 2otjE1 HIS 17 HB3 -0.10 -0.05 0.26 -0.04 3.20 3.27 2otjE1 HIS 17 HD2 -0.06 0.02 -0.03 -0.04 6.97 6.86 2otjE1 HIS 17 HE1 -0.03 0.02 0.02 -0.04 7.75 7.72 2otjE1 LEU 18 H 0.03 0.09 0.27 -0.55 8.37 8.22 2otjE1 LEU 18 HA -0.01 0.26 0.83 -0.75 4.35 4.67 2otjE1 LEU 18 HB2 -0.18 -0.02 0.07 -0.04 1.64 1.47 2otjE1 LEU 18 HB3 -0.08 -0.02 0.04 -0.04 1.64 1.55 2otjE1 LEU 18 HG -0.18 -0.08 -0.06 -0.04 1.64 1.27 2otjE1 LEU 18 HD13 -0.89 -0.01 -0.01 -0.04 0.93 -0.02 2otjE1 LEU 18 HD23 0.03 0.04 0.06 -0.04 0.89 0.98 2otjE1 ASP 19 H 0.01 0.28 0.09 -0.55 8.40 8.23 2otjE1 ASP 19 HA -0.03 0.32 1.10 -0.75 4.63 5.27 2otjE1 ASP 19 HB2 -0.01 0.03 0.17 -0.04 2.71 2.86 2otjE1 ASP 19 HB3 -0.01 0.01 0.03 -0.04 2.70 2.69 2otjE1 ILE 20 H -0.03 0.56 0.33 -0.55 8.25 8.56 2otjE1 ILE 20 HA -0.01 0.19 1.09 -0.75 4.18 4.70 2otjE1 ILE 20 HB -0.04 -0.10 0.03 -0.04 1.89 1.74 2otjE1 ILE 20 HG12 -0.02 0.08 -0.20 -0.04 1.49 1.31 2otjE1 ILE 20 HG13 -0.05 -0.03 -0.45 -0.04 1.21 0.64 2otjE1 ILE 20 HG23 0.01 0.01 -0.25 -0.04 0.93 0.66 2otjE1 ILE 20 HD13 -0.06 -0.00 -0.17 -0.04 0.88 0.60 2otjE1 THR 21 H 0.01 0.74 0.39 -0.55 8.28 8.87 2otjE1 THR 21 HA 0.02 0.22 0.98 -0.75 4.39 4.86 2otjE1 THR 21 HB 0.01 -0.02 0.08 -0.04 4.32 4.35 2otjE1 THR 21 HG23 0.02 -0.01 -0.16 -0.04 1.22 1.03 2otjE1 VAL 22 H 0.05 0.25 0.18 -0.55 8.24 8.17 2otjE1 VAL 22 HA 0.09 0.16 0.96 -0.75 4.13 4.59 2otjE1 VAL 22 HB 0.11 -0.02 0.13 -0.04 2.12 2.30 2otjE1 VAL 22 HG13 0.25 -0.00 -0.30 -0.04 0.97 0.88 2otjE1 VAL 22 HG23 0.13 -0.01 -0.25 -0.04 0.95 0.78 2otjE1 GLU 23 H 0.05 0.61 0.35 -0.55 8.60 9.06 2otjE1 GLU 23 HA 0.04 0.26 1.27 -0.75 4.29 5.10 2otjE1 GLU 23 HB2 0.01 0.04 0.16 -0.04 2.09 2.26 2otjE1 GLU 23 HB3 0.01 0.07 0.09 -0.04 1.99 2.12 2otjE1 GLU 23 HG2 0.02 -0.02 -0.06 -0.04 2.34 2.24 2otjE1 GLU 23 HG3 0.02 -0.12 -0.15 -0.04 2.34 2.05 2otjE1 GLY 24 H 0.02 0.68 0.46 -0.55 8.43 9.04 2otjE1 GLY 24 HA2 -0.01 0.21 0.69 -0.51 4.01 4.39 2otjE1 GLY 24 HA3 -0.00 0.04 0.31 -0.51 4.01 3.85 2otjE1 ASP 25 H -0.03 0.19 0.25 -0.55 8.40 8.27 2otjE1 ASP 25 HA -0.01 0.07 0.61 -0.75 4.63 4.55 2otjE1 ASP 25 HB2 -0.03 0.04 0.20 -0.04 2.71 2.87 2otjE1 ASP 25 HB3 -0.02 -0.00 0.15 -0.04 2.70 2.78 2otjE1 ASN 26 H -0.01 0.55 -0.06 -0.55 8.53 8.46 2otjE1 ASN 26 HA -0.00 0.15 0.83 -0.75 4.76 4.98 2otjE1 ASN 26 HB2 -0.04 0.17 -0.20 -0.04 2.88 2.77 2otjE1 ASN 26 HB3 -0.02 -0.04 -0.13 -0.04 2.79 2.56 2otjE1 ASN 26 HD21 0.02 -0.17 -0.14 -0.04 7.03 6.70 2otjE1 ASN 26 HD22 -0.02 0.46 -0.05 -0.04 7.74 8.08 2otjE1 GLY 27 H 0.01 0.29 -0.16 -0.55 8.43 8.02 2otjE1 GLY 27 HA2 0.02 0.03 0.28 -0.51 4.01 3.83 2otjE1 GLY 27 HA3 0.04 0.16 0.91 -0.51 4.01 4.60 2otjE1 SER 28 H 0.04 0.22 0.24 -0.55 8.46 8.41 2otjE1 SER 28 HA 0.05 0.48 1.06 -0.75 4.49 5.33 2otjE1 SER 28 HB2 0.03 -0.06 -0.05 -0.04 3.95 3.83 2otjE1 SER 28 HB3 0.03 0.03 -0.06 -0.04 3.93 3.88 2otjE1 VAL 29 H 0.06 0.49 0.27 -0.55 8.24 8.51 2otjE1 VAL 29 HA 0.04 0.11 0.95 -0.75 4.13 4.47 2otjE1 VAL 29 HB 0.08 0.04 0.12 -0.04 2.12 2.33 2otjE1 VAL 29 HG13 0.03 -0.02 -0.14 -0.04 0.97 0.80 2otjE1 VAL 29 HG23 0.11 0.04 -0.41 -0.04 0.95 0.65 2otjE1 THR 30 H 0.02 0.16 0.16 -0.55 8.28 8.07 2otjE1 THR 30 HA 0.01 0.43 1.16 -0.75 4.39 5.23 2otjE1 THR 30 HB 0.00 -0.03 0.10 -0.04 4.32 4.35 2otjE1 THR 30 HG23 -0.00 0.01 -0.17 -0.04 1.22 1.02 2otjE1 ARG 31 H -0.01 0.69 0.40 -0.55 8.46 8.99 2otjE1 ARG 31 HA -0.02 0.16 0.85 -0.75 4.34 4.57 2otjE1 ARG 31 HB2 -0.04 0.05 -0.03 -0.04 1.90 1.83 2otjE1 ARG 31 HB3 -0.05 -0.02 0.04 -0.04 1.80 1.73 2otjE1 ARG 31 HG2 -0.05 0.04 -0.06 -0.04 1.67 1.56 2otjE1 ARG 31 HG3 -0.03 0.00 -0.36 -0.04 1.67 1.24 2otjE1 ARG 31 HD2 -0.14 -0.05 -0.07 -0.04 3.22 2.92 2otjE1 ARG 31 HD3 -0.09 0.04 -0.11 -0.04 3.22 3.02 2otjE1 ARG 32 H -0.01 0.25 0.14 -0.55 8.46 8.29 2otjE1 ARG 32 HA -0.02 0.31 0.90 -0.75 4.34 4.78 2otjE1 ARG 32 HB2 0.01 -0.02 -0.09 -0.04 1.90 1.77 2otjE1 ARG 32 HB3 0.07 -0.02 0.14 -0.04 1.80 1.95 2otjE1 ARG 32 HG2 0.12 -0.02 -0.16 -0.04 1.67 1.57 2otjE1 ARG 32 HG3 -0.03 0.02 -0.12 -0.04 1.67 1.49 2otjE1 ARG 32 HD2 -0.02 -0.00 -0.05 -0.04 3.22 3.10 2otjE1 ARG 32 HD3 0.09 -0.00 -0.03 -0.04 3.22 3.24 2otjE1 LEU 33 H -0.08 0.70 0.16 -0.55 8.37 8.61 2otjE1 LEU 33 HA -0.24 0.12 0.88 -0.75 4.35 4.36 2otjE1 LEU 33 HB2 -0.41 0.06 0.16 -0.04 1.64 1.40 2otjE1 LEU 33 HB3 -1.84 -0.01 0.02 -0.04 1.64 -0.23 2otjE1 LEU 33 HG -0.24 -0.05 -0.25 -0.04 1.64 1.07 2otjE1 LEU 33 HD13 -0.40 -0.00 -0.09 -0.04 0.93 0.40 2otjE1 LEU 33 HD23 -0.24 0.06 -0.10 -0.04 0.89 0.57 2otjE1 TRP 34 H 0.38 0.24 -0.06 -0.55 7.97 7.98 2otjE1 TRP 34 HA 0.14 0.19 0.98 -0.75 4.62 5.18 2otjE1 TRP 34 HB2 0.05 -0.03 -0.11 -0.04 3.23 3.11 2otjE1 TRP 34 HB3 0.10 0.01 0.08 -0.04 3.23 3.37 2otjE1 TRP 34 HD1 0.07 0.02 0.04 -0.04 7.22 7.31 2otjE1 TRP 34 HE1 0.01 -0.02 -0.07 -0.04 10.20 10.07 2otjE1 TRP 34 HE3 0.03 0.00 -0.03 -0.04 7.59 7.55 2otjE1 TRP 34 HZ2 -0.01 -0.01 -0.03 -0.04 7.44 7.35 2otjE1 TRP 34 HZ3 0.01 0.01 -0.02 -0.04 7.13 7.08 2otjE1 TRP 34 HH2 -0.01 0.00 -0.02 -0.04 7.19 7.12 2otjE1 TYR 35 H 0.52 0.36 0.15 -0.55 8.29 8.77 2otjE1 TYR 35 HA -0.15 0.11 0.52 -0.75 4.56 4.29 2otjE1 TYR 35 HB2 0.13 0.05 -0.31 -0.04 3.06 2.88 2otjE1 TYR 35 HB3 0.08 -0.01 -0.12 -0.04 2.98 2.88 2otjE1 TYR 35 HD2 -0.08 0.09 -0.05 -0.04 7.15 7.08 2otjE1 TYR 35 HE2 -0.09 -0.06 -0.06 -0.04 6.85 6.60 2otjE1 PRO 36 HA -0.02 -0.02 0.49 -0.51 4.44 4.38 2otjE1 PRO 36 HB2 -0.25 -0.01 0.10 -0.04 2.28 2.09 2otjE1 PRO 36 HB3 -0.13 0.04 0.07 -0.04 2.02 1.96 2otjE1 PRO 36 HG2 -0.45 0.05 0.07 -0.04 2.03 1.65 2otjE1 PRO 36 HG3 -0.32 0.05 0.07 -0.04 2.03 1.79 2otjE1 PRO 36 HD2 -1.85 0.11 0.17 -0.04 3.68 2.06 2otjE1 PRO 36 HD3 -0.77 0.15 0.15 -0.04 3.65 3.14 2otjE1 ASP 37 H 0.08 0.12 0.22 -0.55 8.40 8.28 2otjE1 ASP 37 HA 0.09 0.03 0.36 -0.75 4.63 4.35 2otjE1 ASP 37 HB2 0.06 0.15 -0.02 -0.04 2.71 2.85 2otjE1 ASP 37 HB3 0.06 -0.10 0.26 -0.04 2.70 2.87 2otjE1 ILE 38 H 0.20 0.41 -0.24 -0.55 8.25 8.08 2otjE1 ILE 38 HA 0.14 0.29 0.98 -0.75 4.18 4.83 2otjE1 ILE 38 HB 0.36 -0.02 -0.01 -0.04 1.89 2.18 2otjE1 ILE 38 HG12 0.09 0.04 -0.19 -0.04 1.49 1.40 2otjE1 ILE 38 HG13 0.24 0.10 -0.33 -0.04 1.21 1.18 2otjE1 ILE 38 HG23 0.26 -0.01 -0.27 -0.04 0.93 0.87 2otjE1 ILE 38 HD13 -0.19 -0.02 -0.15 -0.04 0.88 0.48 2otjE1 ASP 39 H 0.11 0.74 0.32 -0.55 8.40 9.03 2otjE1 ASP 39 HA 0.11 0.14 0.91 -0.75 4.63 5.04 2otjE1 ASP 39 HB2 0.07 -0.02 0.13 -0.04 2.71 2.84 2otjE1 ASP 39 HB3 0.06 -0.00 0.00 -0.04 2.70 2.73 2otjE1 VAL 40 H 0.07 0.25 0.13 -0.55 8.24 8.14 2otjE1 VAL 40 HA 0.06 0.40 1.18 -0.75 4.13 5.02 2otjE1 VAL 40 HB -0.03 0.02 0.14 -0.04 2.12 2.21 2otjE1 VAL 40 HG13 -0.01 -0.01 -0.21 -0.04 0.97 0.69 2otjE1 VAL 40 HG23 0.01 -0.01 -0.18 -0.04 0.95 0.73 2otjE1 SER 41 H 0.04 0.56 0.25 -0.55 8.46 8.77 2otjE1 SER 41 HA 0.02 0.24 0.94 -0.75 4.49 4.93 2otjE1 SER 41 HB2 0.02 0.00 0.03 -0.04 3.95 3.97 2otjE1 SER 41 HB3 0.03 0.01 -0.09 -0.04 3.93 3.84 2otjE1 VAL 42 H 0.02 0.21 0.16 -0.55 8.24 8.08 2otjE1 VAL 42 HA 0.04 0.19 1.05 -0.75 4.13 4.66 2otjE1 VAL 42 HB 0.02 -0.06 0.27 -0.04 2.12 2.31 2otjE1 VAL 42 HG13 0.04 0.04 -0.07 -0.04 0.97 0.94 2otjE1 VAL 42 HG23 0.03 0.00 -0.14 -0.04 0.95 0.81 2otjE1 ASP 43 H 0.04 0.45 0.11 -0.55 8.40 8.45 2otjE1 ASP 43 HA 0.02 0.12 0.71 -0.75 4.63 4.73 2otjE1 ASP 43 HB2 0.03 -0.01 -0.02 -0.04 2.71 2.66 2otjE1 ASP 43 HB3 0.03 -0.03 0.12 -0.04 2.70 2.78 2otjE1 GLY 44 H 0.01 0.35 -0.12 -0.55 8.43 8.13 2otjE1 GLY 44 HA2 0.01 0.05 0.38 -0.51 4.01 3.94 2otjE1 GLY 44 HA3 0.01 0.01 0.40 -0.51 4.01 3.92 2otjE1 ASP 45 H 0.01 0.28 0.41 -0.55 8.40 8.54 2otjE1 ASP 45 HA -0.01 0.20 0.75 -0.75 4.63 4.82 2otjE1 ASP 45 HB2 -0.01 0.02 0.16 -0.04 2.71 2.84 2otjE1 ASP 45 HB3 -0.01 -0.02 0.10 -0.04 2.70 2.73 2otjE1 THR 46 H 0.03 0.31 -0.28 -0.55 8.28 7.79 2otjE1 THR 46 HA 0.06 0.18 0.93 -0.75 4.39 4.80 2otjE1 THR 46 HB 0.06 -0.04 -0.14 -0.04 4.32 4.15 2otjE1 THR 46 HG23 0.03 -0.03 -0.28 -0.04 1.22 0.90 2otjE1 VAL 47 H 0.12 0.59 0.31 -0.55 8.24 8.71 2otjE1 VAL 47 HA 0.07 0.18 1.03 -0.75 4.13 4.66 2otjE1 VAL 47 HB 0.14 -0.05 0.12 -0.04 2.12 2.29 2otjE1 VAL 47 HG13 0.05 0.01 -0.22 -0.04 0.97 0.77 2otjE1 VAL 47 HG23 0.19 0.01 -0.14 -0.04 0.95 0.97 2otjE1 VAL 48 H 0.05 0.86 0.34 -0.55 8.24 8.94 2otjE1 VAL 48 HA 0.05 0.34 1.22 -0.75 4.13 4.99 2otjE1 VAL 48 HB 0.04 -0.06 0.09 -0.04 2.12 2.15 2otjE1 VAL 48 HG13 0.04 0.00 -0.24 -0.04 0.97 0.73 2otjE1 VAL 48 HG23 0.04 -0.02 -0.19 -0.04 0.95 0.74 2otjE1 ILE 49 H 0.06 0.58 0.30 -0.55 8.25 8.65 2otjE1 ILE 49 HA 0.10 0.27 0.98 -0.75 4.18 4.78 2otjE1 ILE 49 HB 0.08 -0.05 0.20 -0.04 1.89 2.08 2otjE1 ILE 49 HG12 0.11 0.04 -0.14 -0.04 1.49 1.46 2otjE1 ILE 49 HG13 0.07 -0.04 -0.27 -0.04 1.21 0.93 2otjE1 ILE 49 HG23 0.19 0.01 -0.13 -0.04 0.93 0.96 2otjE1 ILE 49 HD13 0.13 -0.00 -0.18 -0.04 0.88 0.78 2otjE1 GLU 50 H 0.08 0.66 0.33 -0.55 8.60 9.13 2otjE1 GLU 50 HA 0.05 0.26 0.99 -0.75 4.29 4.84 2otjE1 GLU 50 HB2 0.04 0.11 0.14 -0.04 2.09 2.34 2otjE1 GLU 50 HB3 0.04 -0.11 -0.04 -0.04 1.99 1.84 2otjE1 GLU 50 HG2 0.05 0.04 -0.04 -0.04 2.34 2.35 2otjE1 GLU 50 HG3 0.05 -0.04 -0.08 -0.04 2.34 2.23 2otjE1 SER 51 H 0.04 0.81 0.38 -0.55 8.46 9.14 2otjE1 SER 51 HA 0.06 0.11 0.83 -0.75 4.49 4.73 2otjE1 SER 51 HB2 0.07 -0.01 -0.05 -0.04 3.95 3.93 2otjE1 SER 51 HB3 0.03 0.05 -0.00 -0.04 3.93 3.97 2otjE1 ASP 52 H 0.04 0.16 0.25 -0.55 8.40 8.30 2otjE1 ASP 52 HA 0.02 0.13 0.54 -0.75 4.63 4.57 2otjE1 ASP 52 HB2 0.03 -0.04 0.16 -0.04 2.71 2.82 2otjE1 ASP 52 HB3 0.02 -0.01 0.07 -0.04 2.70 2.74 2otjE1 GLU 53 H 0.03 0.04 -0.04 -0.55 8.60 8.09 2otjE1 GLU 53 HA 0.02 0.12 0.67 -0.75 4.29 4.34 2otjE1 GLU 53 HB2 0.04 0.07 0.05 -0.04 2.09 2.21 2otjE1 GLU 53 HB3 0.02 -0.20 0.04 -0.04 1.99 1.81 2otjE1 GLU 53 HG2 0.02 0.04 0.02 -0.04 2.34 2.36 2otjE1 GLU 53 HG3 0.02 -0.01 0.00 -0.04 2.34 2.32 2otjE1 ASP 54 H 0.01 0.07 0.15 -0.55 8.40 8.08 2otjE1 ASP 54 HA -0.00 0.24 0.77 -0.75 4.63 4.88 2otjE1 ASP 54 HB2 -0.00 -0.01 0.15 -0.04 2.71 2.80 2otjE1 ASP 54 HB3 0.00 0.17 -0.13 -0.04 2.70 2.70 2otjE1 ASN 55 H 0.01 0.05 0.03 -0.55 8.53 8.07 2otjE1 ASN 55 HA -0.01 0.19 0.58 -0.75 4.76 4.77 2otjE1 ASN 55 HB2 -0.00 0.02 0.12 -0.04 2.88 2.97 2otjE1 ASN 55 HB3 0.00 0.09 0.12 -0.04 2.79 2.96 2otjE1 ASN 55 HD21 0.03 0.09 0.01 -0.04 7.03 7.12 2otjE1 ASN 55 HD22 0.01 0.02 0.07 -0.04 7.74 7.81 2otjE1 ALA 56 H -0.01 0.21 0.18 -0.55 8.40 8.23 2otjE1 ALA 56 HA -0.03 0.11 0.33 -0.75 4.34 3.99 2otjE1 ALA 56 HB3 -0.02 0.04 0.10 -0.04 1.41 1.48 2otjE1 LYS 57 H -0.01 0.05 -0.29 -0.55 8.42 7.62 2otjE1 LYS 57 HA -0.04 0.13 0.50 -0.75 4.32 4.15 2otjE1 LYS 57 HB2 0.04 -0.05 0.04 -0.04 1.87 1.86 2otjE1 LYS 57 HB3 0.11 0.06 -0.04 -0.04 1.79 1.89 2otjE1 LYS 57 HG2 0.00 0.05 0.01 -0.04 1.46 1.49 2otjE1 LYS 57 HG3 0.00 -0.05 -0.00 -0.04 1.46 1.37 2otjE1 LYS 57 HD2 0.01 -0.01 -0.00 -0.04 1.69 1.65 2otjE1 LYS 57 HD3 0.04 0.03 -0.01 -0.04 1.68 1.70 2otjE1 LYS 57 HE2 -0.00 0.03 -0.01 -0.04 2.99 2.97 2otjE1 LYS 57 HE3 -0.00 -0.02 -0.01 -0.04 2.99 2.92 2otjE1 THR 58 H 0.00 0.16 -0.15 -0.55 8.28 7.74 2otjE1 THR 58 HA -0.05 0.08 0.38 -0.75 4.39 4.05 2otjE1 THR 58 HB -0.00 0.04 -0.06 -0.04 4.32 4.26 2otjE1 THR 58 HG23 0.01 0.04 -0.22 -0.04 1.22 1.01 2otjE1 MET 59 H -0.06 0.55 -0.24 -0.55 8.47 8.17 2otjE1 MET 59 HA -0.09 0.05 0.26 -0.75 4.52 3.99 2otjE1 MET 59 HB2 -0.06 0.05 -0.02 -0.04 2.15 2.07 2otjE1 MET 59 HB3 -0.06 -0.01 -0.07 -0.04 2.03 1.85 2otjE1 MET 59 HG2 -0.03 0.06 -0.48 -0.04 2.63 2.14 2otjE1 MET 59 HG3 -0.03 0.01 -0.10 -0.04 2.56 2.40 2otjE1 MET 59 HE3 -0.02 -0.01 -0.03 -0.04 2.10 2.00 2otjE1 SER 60 H -0.13 0.41 -0.37 -0.55 8.46 7.82 2otjE1 SER 60 HA -0.14 0.02 0.32 -0.75 4.49 3.94 2otjE1 SER 60 HB2 -0.18 0.12 0.14 -0.04 3.95 3.99 2otjE1 SER 60 HB3 -0.15 -0.04 0.01 -0.04 3.93 3.72 2otjE1 THR 61 H -0.44 0.39 -0.20 -0.55 8.28 7.48 2otjE1 THR 61 HA -0.54 0.03 0.42 -0.75 4.39 3.56 2otjE1 THR 61 HB -1.06 0.10 0.05 -0.04 4.32 3.37 2otjE1 THR 61 HG23 -1.23 -0.01 -0.11 -0.04 1.22 -0.17 2otjE1 ILE 62 H -0.34 0.57 -0.16 -0.55 8.25 7.76 2otjE1 ILE 62 HA -0.21 0.00 0.32 -0.75 4.18 3.54 2otjE1 ILE 62 HB -0.12 0.11 0.07 -0.04 1.89 1.92 2otjE1 ILE 62 HG12 -0.04 -0.06 -0.14 -0.04 1.49 1.21 2otjE1 ILE 62 HG13 -0.15 0.17 -0.06 -0.04 1.21 1.13 2otjE1 ILE 62 HG23 -0.02 -0.01 -0.21 -0.04 0.93 0.65 2otjE1 ILE 62 HD13 -0.02 -0.01 -0.19 -0.04 0.88 0.62 2otjE1 GLY 63 H -0.17 0.58 -0.22 -0.55 8.43 8.07 2otjE1 GLY 63 HA2 -0.06 -0.01 0.38 -0.51 4.01 3.81 2otjE1 GLY 63 HA3 -0.10 0.08 0.27 -0.51 4.01 3.76 2otjE1 THR 64 H -0.25 0.37 -0.30 -0.55 8.28 7.54 2otjE1 THR 64 HA -0.21 0.01 0.41 -0.75 4.39 3.84 2otjE1 THR 64 HB -0.35 0.11 0.16 -0.04 4.32 4.20 2otjE1 THR 64 HG23 -0.40 -0.02 -0.10 -0.04 1.22 0.66 2otjE1 PHE 65 H -0.16 0.70 -0.09 -0.55 8.34 8.24 2otjE1 PHE 65 HA -0.03 -0.01 0.36 -0.75 4.62 4.18 2otjE1 PHE 65 HB2 -0.04 0.14 0.12 -0.04 3.15 3.33 2otjE1 PHE 65 HB3 0.00 -0.05 -0.07 -0.04 3.06 2.90 2otjE1 PHE 65 HD2 0.00 -0.03 -0.14 -0.04 7.28 7.07 2otjE1 PHE 65 HE2 0.10 0.02 -0.16 -0.04 7.38 7.30 2otjE1 PHE 65 HZ 0.17 -0.02 -0.48 -0.04 7.32 6.95 2otjE1 GLN 66 H 0.06 0.52 -0.26 -0.55 8.47 8.24 2otjE1 GLN 66 HA 0.03 0.00 0.30 -0.75 4.36 3.95 2otjE1 GLN 66 HB2 0.02 0.09 0.10 -0.04 2.15 2.32 2otjE1 GLN 66 HB3 -0.00 0.11 0.18 -0.04 2.02 2.27 2otjE1 GLN 66 HG2 0.02 -0.05 -0.16 -0.04 2.40 2.16 2otjE1 GLN 66 HG3 0.03 -0.03 -0.03 -0.04 2.39 2.32 2otjE1 GLN 66 HE21 0.02 0.00 -0.01 -0.04 6.97 6.94 2otjE1 GLN 66 HE22 0.03 -0.03 -0.05 -0.04 7.69 7.60 2otjE1 SER 67 H -0.02 0.49 -0.04 -0.55 8.46 8.35 2otjE1 SER 67 HA 0.03 -0.04 0.31 -0.75 4.49 4.04 2otjE1 SER 67 HB2 -0.05 0.13 0.09 -0.04 3.95 4.08 2otjE1 SER 67 HB3 0.02 -0.04 0.03 -0.04 3.93 3.91 2otjE1 HIS 68 H 0.07 0.44 -0.57 -0.55 8.41 7.80 2otjE1 HIS 68 HA -0.00 -0.01 0.46 -0.75 4.63 4.32 2otjE1 HIS 68 HB2 0.07 0.16 0.17 -0.04 3.26 3.62 2otjE1 HIS 68 HB3 -0.00 -0.08 -0.05 -0.04 3.20 3.02 2otjE1 HIS 68 HD2 0.13 -0.01 -0.06 -0.04 6.97 6.98 2otjE1 HIS 68 HE1 -0.02 -0.02 -0.05 -0.04 7.75 7.61 2otjE1 ILE 69 H 0.03 0.67 -0.01 -0.55 8.25 8.39 2otjE1 ILE 69 HA -0.15 0.03 0.48 -0.75 4.18 3.79 2otjE1 ILE 69 HB -0.16 0.10 0.13 -0.04 1.89 1.92 2otjE1 ILE 69 HG12 -0.08 -0.06 -0.09 -0.04 1.49 1.22 2otjE1 ILE 69 HG13 -0.01 0.26 0.02 -0.04 1.21 1.44 2otjE1 ILE 69 HG23 -0.54 -0.02 -0.13 -0.04 0.93 0.20 2otjE1 ILE 69 HD13 -0.03 -0.02 -0.16 -0.04 0.88 0.62 2otjE1 GLU 70 H -0.09 0.66 0.02 -0.55 8.60 8.65 2otjE1 GLU 70 HA -0.20 0.02 0.37 -0.75 4.29 3.74 2otjE1 GLU 70 HB2 0.06 0.06 0.08 -0.04 2.09 2.25 2otjE1 GLU 70 HB3 0.10 -0.02 0.03 -0.04 1.99 2.05 2otjE1 GLU 70 HG2 0.04 -0.02 -0.01 -0.04 2.34 2.30 2otjE1 GLU 70 HG3 -0.02 0.23 -0.06 -0.04 2.34 2.44 2otjE1 ASN 71 H 0.11 0.53 -0.30 -0.55 8.53 8.32 2otjE1 ASN 71 HA 0.64 0.00 0.33 -0.75 4.76 4.98 2otjE1 ASN 71 HB2 0.13 0.17 0.12 -0.04 2.88 3.25 2otjE1 ASN 71 HB3 0.18 -0.13 0.01 -0.04 2.79 2.81 2otjE1 ASN 71 HD21 -0.07 -0.03 -0.03 -0.04 7.03 6.86 2otjE1 ASN 71 HD22 -0.11 -0.08 -0.03 -0.04 7.74 7.48 2otjE1 MET 72 H 0.05 0.30 -0.58 -0.55 8.47 7.70 2otjE1 MET 72 HA 0.23 0.03 0.51 -0.75 4.52 4.53 2otjE1 MET 72 HB2 -0.07 0.20 0.15 -0.04 2.15 2.38 2otjE1 MET 72 HB3 0.09 -0.05 -0.02 -0.04 2.03 2.00 2otjE1 MET 72 HG2 0.05 -0.14 -0.00 -0.04 2.63 2.50 2otjE1 MET 72 HG3 0.01 0.51 0.13 -0.04 2.56 3.17 2otjE1 MET 72 HE3 -0.06 -0.01 -0.18 -0.04 2.10 1.81 2otjE1 PHE 73 H 0.03 0.51 -0.10 -0.55 8.34 8.23 2otjE1 PHE 73 HA 0.04 0.02 0.36 -0.75 4.62 4.29 2otjE1 PHE 73 HB2 0.09 0.17 0.26 -0.04 3.15 3.63 2otjE1 PHE 73 HB3 0.03 -0.07 0.05 -0.04 3.06 3.04 2otjE1 PHE 73 HD2 0.05 -0.03 -0.05 -0.04 7.28 7.21 2otjE1 PHE 73 HE2 0.04 -0.01 -0.20 -0.04 7.38 7.16 2otjE1 PHE 73 HZ 0.03 -0.01 -0.15 -0.04 7.32 7.16 2otjE1 HIS 74 H 0.31 0.58 -0.04 -0.55 8.41 8.72 2otjE1 HIS 74 HA -0.11 -0.09 0.26 -0.75 4.63 3.94 2otjE1 HIS 74 HB2 -0.05 0.01 0.10 -0.04 3.26 3.27 2otjE1 HIS 74 HB3 -0.16 0.11 0.07 -0.04 3.20 3.17 2otjE1 HIS 74 HD2 -0.15 -0.02 0.02 -0.04 6.97 6.77 2otjE1 HIS 74 HE1 -0.53 0.13 0.01 -0.04 7.75 7.31 2otjE1 GLY 75 H 0.22 0.37 -0.54 -0.55 8.43 7.94 2otjE1 GLY 75 HA2 -0.37 -0.07 0.37 -0.51 4.01 3.43 2otjE1 GLY 75 HA3 0.29 0.32 0.41 -0.51 4.01 4.52 2otjE1 VAL 76 H 0.08 0.56 -0.16 -0.55 8.24 8.17 2otjE1 VAL 76 HA 0.02 0.06 0.38 -0.75 4.13 3.84 2otjE1 VAL 76 HB 0.03 -0.15 -0.06 -0.04 2.12 1.90 2otjE1 VAL 76 HG13 0.09 0.06 -0.27 -0.04 0.97 0.80 2otjE1 VAL 76 HG23 0.08 0.06 -0.18 -0.04 0.95 0.87 2otjE1 THR 77 H -0.11 0.28 -0.41 -0.55 8.28 7.49 2otjE1 THR 77 HA -0.08 0.06 0.84 -0.75 4.39 4.45 2otjE1 THR 77 HB -0.13 -0.01 0.04 -0.04 4.32 4.18 2otjE1 THR 77 HG23 -0.07 0.02 -0.12 -0.04 1.22 1.02 2otjE1 GLU 78 H -0.42 0.11 0.15 -0.55 8.60 7.90 2otjE1 GLU 78 HA -0.20 0.06 0.46 -0.75 4.29 3.84 2otjE1 GLU 78 HB2 -1.08 0.05 0.15 -0.04 2.09 1.17 2otjE1 GLU 78 HB3 -0.35 0.02 0.06 -0.04 1.99 1.67 2otjE1 GLU 78 HG2 -0.20 0.00 0.01 -0.04 2.34 2.11 2otjE1 GLU 78 HG3 -0.33 -0.08 0.05 -0.04 2.34 1.94 2otjE1 GLY 79 H -0.37 0.40 -0.02 -0.55 8.43 7.89 2otjE1 GLY 79 HA2 -0.13 0.23 0.39 -0.51 4.01 3.99 2otjE1 GLY 79 HA3 -0.07 0.07 0.49 -0.51 4.01 3.99 2otjE1 TRP 80 H 0.22 0.54 0.32 -0.55 7.97 8.49 2otjE1 TRP 80 HA 0.11 0.15 0.95 -0.75 4.62 5.08 2otjE1 TRP 80 HB2 0.14 0.03 0.01 -0.04 3.23 3.36 2otjE1 TRP 80 HB3 0.17 -0.03 -0.04 -0.04 3.23 3.28 2otjE1 TRP 80 HD1 0.10 -0.00 -0.33 -0.04 7.22 6.95 2otjE1 TRP 80 HE1 0.09 0.25 0.07 -0.04 10.20 10.58 2otjE1 TRP 80 HE3 -0.06 -0.01 0.06 -0.04 7.59 7.54 2otjE1 TRP 80 HZ2 0.00 -0.08 0.13 -0.04 7.44 7.46 2otjE1 TRP 80 HZ3 -0.25 -0.02 0.01 -0.04 7.13 6.83 2otjE1 TRP 80 HH2 -0.24 -0.03 -0.02 -0.04 7.19 6.87 2otjE1 GLU 81 H 0.26 0.19 0.15 -0.55 8.60 8.65 2otjE1 GLU 81 HA 0.26 0.41 1.09 -0.75 4.29 5.29 2otjE1 GLU 81 HB2 0.09 -0.05 -0.03 -0.04 2.09 2.06 2otjE1 GLU 81 HB3 0.10 -0.00 -0.14 -0.04 1.99 1.91 2otjE1 GLU 81 HG2 0.12 0.09 -0.03 -0.04 2.34 2.49 2otjE1 GLU 81 HG3 0.08 0.01 -0.36 -0.04 2.34 2.03 2otjE1 TYR 82 H 0.32 0.73 0.38 -0.55 8.29 9.17 2otjE1 TYR 82 HA 0.08 0.33 0.99 -0.75 4.56 5.20 2otjE1 TYR 82 HB2 0.06 -0.07 0.13 -0.04 3.06 3.14 2otjE1 TYR 82 HB3 0.05 0.02 0.04 -0.04 2.98 3.05 2otjE1 TYR 82 HD2 0.07 0.01 -0.15 -0.04 7.15 7.04 2otjE1 TYR 82 HE2 -0.02 -0.03 -0.07 -0.04 6.85 6.69 2otjE1 GLY 83 H 0.12 0.46 0.39 -0.55 8.43 8.86 2otjE1 GLY 83 HA2 0.10 0.35 1.20 -0.51 4.01 5.16 2otjE1 GLY 83 HA3 0.08 -0.02 0.42 -0.51 4.01 3.99 2otjE1 MET 84 H 0.09 0.90 0.50 -0.55 8.47 9.41 2otjE1 MET 84 HA 0.11 0.19 1.22 -0.75 4.52 5.29 2otjE1 MET 84 HB2 0.08 -0.07 -0.05 -0.04 2.15 2.07 2otjE1 MET 84 HB3 0.09 0.03 -0.14 -0.04 2.03 1.97 2otjE1 MET 84 HG2 0.10 -0.01 -0.29 -0.04 2.63 2.39 2otjE1 MET 84 HG3 0.11 -0.06 -0.49 -0.04 2.56 2.07 2otjE1 MET 84 HE3 0.04 -0.01 -0.22 -0.04 2.10 1.87 2otjE1 GLU 85 H 0.15 0.54 0.32 -0.55 8.60 9.06 2otjE1 GLU 85 HA 0.12 0.40 1.21 -0.75 4.29 5.26 2otjE1 GLU 85 HB2 0.12 -0.03 0.12 -0.04 2.09 2.27 2otjE1 GLU 85 HB3 0.13 0.05 -0.03 -0.04 1.99 2.10 2otjE1 GLU 85 HG2 0.08 0.10 0.00 -0.04 2.34 2.48 2otjE1 GLU 85 HG3 0.08 -0.09 -0.16 -0.04 2.34 2.13 2otjE1 VAL 86 H 0.15 0.49 0.21 -0.55 8.24 8.53 2otjE1 VAL 86 HA 0.22 0.14 0.85 -0.75 4.13 4.59 2otjE1 VAL 86 HB 0.13 -0.05 -0.05 -0.04 2.12 2.11 2otjE1 VAL 86 HG13 0.13 0.01 0.08 -0.04 0.97 1.14 2otjE1 VAL 86 HG23 0.19 -0.00 -0.19 -0.04 0.95 0.90 2otjE1 PHE 87 H 0.41 0.75 0.42 -0.55 8.34 9.37 2otjE1 PHE 87 HA 0.10 0.15 0.98 -0.75 4.62 5.09 2otjE1 PHE 87 HB2 0.07 -0.02 -0.03 -0.04 3.15 3.13 2otjE1 PHE 87 HB3 0.19 0.13 0.12 -0.04 3.06 3.46 2otjE1 PHE 87 HD2 0.03 0.10 -0.09 -0.04 7.28 7.28 2otjE1 PHE 87 HE2 -0.04 -0.03 -0.12 -0.04 7.38 7.15 2otjE1 PHE 87 HZ -0.04 -0.02 -0.11 -0.04 7.32 7.10 2otjE1 TYR 88 H -0.91 0.36 0.21 -0.55 8.29 7.41 2otjE1 TYR 88 HA -0.44 0.01 0.71 -0.75 4.56 4.09 2otjE1 TYR 88 HB2 -0.12 0.04 0.12 -0.04 3.06 3.06 2otjE1 TYR 88 HB3 -0.08 0.05 -0.07 -0.04 2.98 2.84 2otjE1 TYR 88 HD2 -0.06 -0.03 -0.49 -0.04 7.15 6.53 2otjE1 TYR 88 HE2 -0.03 0.06 -0.14 -0.04 6.85 6.70 2otjE1 SER 89 H -0.15 0.00 0.17 -0.55 8.46 7.93 2otjE1 SER 89 HA -0.30 0.29 1.03 -0.75 4.49 4.77 2otjE1 SER 89 HB2 -0.03 0.05 0.04 -0.04 3.95 3.98 2otjE1 SER 89 HB3 -0.06 0.04 0.01 -0.04 3.93 3.88 2otjE1 HIS 90 H 0.10 -0.12 0.16 -0.55 8.41 8.01 2otjE1 HIS 90 HA -0.11 0.27 0.93 -0.75 4.63 4.97 2otjE1 HIS 90 HB2 -0.13 0.02 -0.06 -0.04 3.26 3.06 2otjE1 HIS 90 HB3 -0.14 -0.07 0.08 -0.04 3.20 3.02 2otjE1 HIS 90 HD2 -2.11 -0.01 -0.30 -0.04 6.97 4.51 2otjE1 HIS 90 HE1 -0.15 -0.01 -0.01 -0.04 7.75 7.54 2otjE1 PHE 91 H 0.25 -0.09 0.13 -0.55 8.34 8.08 2otjE1 PHE 91 HA -0.01 0.29 0.85 -0.75 4.62 5.00 2otjE1 PHE 91 HB2 -0.04 -0.19 0.16 -0.04 3.15 3.04 2otjE1 PHE 91 HB3 -0.05 0.21 -0.03 -0.04 3.06 3.15 2otjE1 PHE 91 HD2 0.03 -0.01 -0.05 -0.04 7.28 7.20 2otjE1 PHE 91 HE2 0.01 0.02 -0.07 -0.04 7.38 7.29 2otjE1 PHE 91 HZ 0.02 0.01 -0.06 -0.04 7.32 7.25 2otjE1 PRO 92 HA -1.37 0.01 0.38 -0.51 4.44 2.95 2otjE1 PRO 92 HB2 -0.13 -0.00 0.14 -0.04 2.28 2.25 2otjE1 PRO 92 HB3 -0.22 0.03 0.03 -0.04 2.02 1.82 2otjE1 PRO 92 HG2 -0.06 0.01 0.07 -0.04 2.03 2.01 2otjE1 PRO 92 HG3 -0.03 0.06 -0.01 -0.04 2.03 2.01 2otjE1 PRO 92 HD2 0.01 0.06 0.20 -0.04 3.68 3.91 2otjE1 PRO 92 HD3 -0.12 0.42 0.34 -0.04 3.65 4.26 2otjE1 MET 93 H -0.91 0.10 0.21 -0.55 8.47 7.32 2otjE1 MET 93 HA -0.07 0.24 0.49 -0.75 4.52 4.42 2otjE1 MET 93 HB2 0.00 -0.02 0.08 -0.04 2.15 2.17 2otjE1 MET 93 HB3 -0.02 -0.04 0.02 -0.04 2.03 1.95 2otjE1 MET 93 HG2 0.08 0.01 -0.35 -0.04 2.63 2.32 2otjE1 MET 93 HG3 0.21 -0.03 -0.17 -0.04 2.56 2.52 2otjE1 MET 93 HE3 0.32 0.06 -0.01 -0.04 2.10 2.42 2otjE1 GLN 94 H -0.02 0.65 0.21 -0.55 8.47 8.75 2otjE1 GLN 94 HA -0.03 0.17 0.93 -0.75 4.36 4.67 2otjE1 GLN 94 HB2 -0.01 -0.08 0.15 -0.04 2.15 2.16 2otjE1 GLN 94 HB3 -0.01 0.01 -0.05 -0.04 2.02 1.92 2otjE1 GLN 94 HG2 -0.04 0.01 -0.15 -0.04 2.40 2.18 2otjE1 GLN 94 HG3 -0.05 0.16 -0.17 -0.04 2.39 2.28 2otjE1 GLN 94 HE21 -0.01 -0.03 -0.05 -0.04 6.97 6.83 2otjE1 GLN 94 HE22 -0.01 0.03 -0.10 -0.04 7.69 7.57 2otjE1 VAL 95 H 0.01 0.24 0.12 -0.55 8.24 8.07 2otjE1 VAL 95 HA 0.01 0.24 0.91 -0.75 4.13 4.54 2otjE1 VAL 95 HB 0.04 0.02 0.04 -0.04 2.12 2.17 2otjE1 VAL 95 HG13 0.02 -0.01 -0.23 -0.04 0.97 0.71 2otjE1 VAL 95 HG23 0.05 0.00 -0.18 -0.04 0.95 0.78 2otjE1 ASN 96 H 0.00 0.72 0.35 -0.55 8.53 9.06 2otjE1 ASN 96 HA 0.01 0.11 0.70 -0.75 4.76 4.83 2otjE1 ASN 96 HB2 -0.00 0.03 -0.07 -0.04 2.88 2.80 2otjE1 ASN 96 HB3 0.00 0.01 -0.04 -0.04 2.79 2.72 2otjE1 ASN 96 HD21 0.01 -0.03 0.02 -0.04 7.03 6.98 2otjE1 ASN 96 HD22 0.01 -0.06 0.13 -0.04 7.74 7.78 2otjE1 VAL 97 H 0.01 0.21 0.17 -0.55 8.24 8.08 2otjE1 VAL 97 HA -0.01 0.10 0.83 -0.75 4.13 4.29 2otjE1 VAL 97 HB 0.01 -0.01 0.17 -0.04 2.12 2.25 2otjE1 VAL 97 HG13 -0.00 -0.00 -0.14 -0.04 0.97 0.79 2otjE1 VAL 97 HG23 0.01 0.07 -0.02 -0.04 0.95 0.96 2otjE1 GLU 98 H -0.01 0.73 0.23 -0.55 8.60 9.00 2otjE1 GLU 98 HA -0.00 0.15 0.97 -0.75 4.29 4.64 2otjE1 GLU 98 HB2 -0.01 0.03 0.12 -0.04 2.09 2.19 2otjE1 GLU 98 HB3 -0.01 -0.01 0.02 -0.04 1.99 1.95 2otjE1 GLU 98 HG2 -0.00 0.06 -0.12 -0.04 2.34 2.23 2otjE1 GLU 98 HG3 -0.00 -0.09 -0.59 -0.04 2.34 1.62 2otjE1 GLY 99 H -0.00 0.23 0.04 -0.55 8.43 8.15 2otjE1 GLY 99 HA2 -0.01 0.04 0.37 -0.51 4.01 3.90 2otjE1 GLY 99 HA3 -0.01 0.11 0.80 -0.51 4.01 4.41 2otjE1 ASP 100 H -0.02 0.23 0.11 -0.55 8.40 8.17 2otjE1 ASP 100 HA -0.01 0.23 0.77 -0.75 4.63 4.86 2otjE1 ASP 100 HB2 -0.02 -0.03 0.12 -0.04 2.71 2.74 2otjE1 ASP 100 HB3 -0.02 0.05 0.26 -0.04 2.70 2.94 2otjE1 GLU 101 H -0.02 0.24 -0.26 -0.55 8.60 8.02 2otjE1 GLU 101 HA -0.05 0.05 0.79 -0.75 4.29 4.33 2otjE1 GLU 101 HB2 -0.05 0.19 -0.25 -0.04 2.09 1.94 2otjE1 GLU 101 HB3 -0.05 -0.05 -0.16 -0.04 1.99 1.69 2otjE1 GLU 101 HG2 -0.03 -0.12 -0.01 -0.04 2.34 2.14 2otjE1 GLU 101 HG3 -0.03 0.03 -0.06 -0.04 2.34 2.24 2otjE1 VAL 102 H -0.04 0.31 0.19 -0.55 8.24 8.15 2otjE1 VAL 102 HA -0.02 0.08 0.95 -0.75 4.13 4.39 2otjE1 VAL 102 HB -0.01 -0.03 -0.03 -0.04 2.12 2.01 2otjE1 VAL 102 HG13 -0.03 -0.01 0.01 -0.04 0.97 0.90 2otjE1 VAL 102 HG23 -0.02 0.01 -0.24 -0.04 0.95 0.66 2otjE1 VAL 103 H -0.01 0.87 0.45 -0.55 8.24 9.00 2otjE1 VAL 103 HA -0.03 0.21 1.13 -0.75 4.13 4.69 2otjE1 VAL 103 HB -0.01 -0.05 0.06 -0.04 2.12 2.07 2otjE1 VAL 103 HG13 -0.01 0.01 -0.26 -0.04 0.97 0.66 2otjE1 VAL 103 HG23 -0.02 -0.01 -0.16 -0.04 0.95 0.73 2otjE1 ILE 104 H -0.03 0.90 0.34 -0.55 8.25 8.91 2otjE1 ILE 104 HA 0.00 0.25 0.98 -0.75 4.18 4.67 2otjE1 ILE 104 HB -0.05 0.01 0.10 -0.04 1.89 1.91 2otjE1 ILE 104 HG12 -0.00 -0.02 -0.18 -0.04 1.49 1.25 2otjE1 ILE 104 HG13 -0.04 -0.02 -0.27 -0.04 1.21 0.85 2otjE1 ILE 104 HG23 0.06 -0.03 -0.25 -0.04 0.93 0.66 2otjE1 ILE 104 HD13 -0.06 -0.00 -0.13 -0.04 0.88 0.64 2otjE1 GLU 105 H 0.01 0.79 0.31 -0.55 8.60 9.16 2otjE1 GLU 105 HA 0.01 0.11 0.97 -0.75 4.29 4.63 2otjE1 GLU 105 HB2 -0.00 0.03 0.09 -0.04 2.09 2.17 2otjE1 GLU 105 HB3 -0.00 0.02 0.03 -0.04 1.99 2.00 2otjE1 GLU 105 HG2 -0.00 0.01 -0.04 -0.04 2.34 2.27 2otjE1 GLU 105 HG3 -0.00 -0.03 -0.39 -0.04 2.34 1.88 2otjE1 ASN 106 H 0.01 0.29 0.04 -0.55 8.53 8.32 2otjE1 ASN 106 HA -0.04 0.32 0.24 -0.75 4.76 4.53 2otjE1 ASN 106 HB2 -0.00 -0.02 -0.15 -0.04 2.88 2.66 2otjE1 ASN 106 HB3 -0.01 0.21 0.04 -0.04 2.79 3.00 2otjE1 ASN 106 HD21 0.25 -0.08 -0.02 -0.04 7.03 7.13 2otjE1 ASN 106 HD22 0.03 0.44 -0.08 -0.04 7.74 8.09 2otjE1 PHE 107 H 0.13 0.17 -0.23 -0.55 8.34 7.86 2otjE1 PHE 107 HA -0.01 0.10 0.52 -0.75 4.62 4.48 2otjE1 PHE 107 HB2 -0.02 0.03 -0.09 -0.04 3.15 3.03 2otjE1 PHE 107 HB3 -0.04 0.02 0.06 -0.04 3.06 3.05 2otjE1 PHE 107 HD2 -0.00 -0.05 -0.13 -0.04 7.28 7.05 2otjE1 PHE 107 HE2 0.03 0.02 -0.33 -0.04 7.38 7.06 2otjE1 PHE 107 HZ 0.06 0.23 -0.02 -0.04 7.32 7.55 2otjE1 LEU 108 H -0.46 0.19 0.17 -0.55 8.37 7.73 2otjE1 LEU 108 HA -0.21 -0.06 0.35 -0.75 4.35 3.68 2otjE1 LEU 108 HB2 -0.71 0.05 -0.42 -0.04 1.64 0.51 2otjE1 LEU 108 HB3 -0.24 0.03 0.19 -0.04 1.64 1.58 2otjE1 LEU 108 HG 0.00 -0.04 0.08 -0.04 1.64 1.64 2otjE1 LEU 108 HD13 -0.59 0.00 0.03 -0.04 0.93 0.33 2otjE1 LEU 108 HD23 -0.03 0.02 -0.01 -0.04 0.89 0.82 2otjE1 GLY 109 H -0.43 0.26 -0.76 -0.55 8.43 6.96 2otjE1 GLY 109 HA2 -0.74 0.04 0.12 -0.51 4.01 2.91 2otjE1 GLY 109 HA3 -1.49 0.07 0.39 -0.51 4.01 2.47 2otjE1 GLU 110 H -0.17 0.43 -0.48 -0.55 8.60 7.84 2otjE1 GLU 110 HA -0.09 0.03 0.42 -0.75 4.29 3.89 2otjE1 GLU 110 HB2 0.04 -0.08 0.10 -0.04 2.09 2.11 2otjE1 GLU 110 HB3 -0.00 0.05 -0.01 -0.04 1.99 1.99 2otjE1 GLU 110 HG2 -0.01 -0.09 0.03 -0.04 2.34 2.23 2otjE1 GLU 110 HG3 -0.01 0.12 -0.02 -0.04 2.34 2.39 2otjE1 LYS 111 H -0.04 0.09 0.19 -0.55 8.42 8.10 2otjE1 LYS 111 HA -0.03 0.12 0.56 -0.75 4.32 4.22 2otjE1 LYS 111 HB2 -0.02 -0.05 0.15 -0.04 1.87 1.91 2otjE1 LYS 111 HB3 -0.01 0.00 0.01 -0.04 1.79 1.74 2otjE1 LYS 111 HG2 -0.02 0.03 0.03 -0.04 1.46 1.45 2otjE1 LYS 111 HG3 -0.03 0.04 0.05 -0.04 1.46 1.49 2otjE1 LYS 111 HD2 -0.01 -0.02 0.03 -0.04 1.69 1.65 2otjE1 LYS 111 HD3 -0.01 -0.01 0.01 -0.04 1.68 1.63 2otjE1 LYS 111 HE2 -0.00 0.01 0.01 -0.04 2.99 2.96 2otjE1 LYS 111 HE3 -0.01 0.01 0.01 -0.04 2.99 2.97 2otjE1 ALA 112 H -0.02 -0.01 0.03 -0.55 8.40 7.86 2otjE1 ALA 112 HA -0.01 0.16 0.61 -0.75 4.34 4.34 2otjE1 ALA 112 HB3 -0.01 0.01 0.06 -0.04 1.41 1.42 2otjE1 PRO 113 HA -0.00 0.05 0.64 -0.51 4.44 4.62 2otjE1 PRO 113 HB2 -0.01 -0.02 -0.02 -0.04 2.28 2.18 2otjE1 PRO 113 HB3 -0.01 0.04 -0.04 -0.04 2.02 1.97 2otjE1 PRO 113 HG2 -0.01 -0.00 0.06 -0.04 2.03 2.04 2otjE1 PRO 113 HG3 -0.01 0.06 0.06 -0.04 2.03 2.10 2otjE1 PRO 113 HD2 -0.01 0.06 0.21 -0.04 3.68 3.89 2otjE1 PRO 113 HD3 -0.01 0.20 0.35 -0.04 3.65 4.15 2otjE1 ARG 114 H -0.02 0.45 0.37 -0.55 8.46 8.70 2otjE1 ARG 114 HA -0.05 0.08 0.76 -0.75 4.34 4.38 2otjE1 ARG 114 HB2 -0.10 -0.05 0.18 -0.04 1.90 1.89 2otjE1 ARG 114 HB3 -0.12 0.08 0.08 -0.04 1.80 1.80 2otjE1 ARG 114 HG2 -0.07 -0.01 0.05 -0.04 1.67 1.59 2otjE1 ARG 114 HG3 -0.03 -0.04 0.05 -0.04 1.67 1.61 2otjE1 ARG 114 HD2 -0.39 -0.12 0.01 -0.04 3.22 2.69 2otjE1 ARG 114 HD3 -0.26 0.39 0.14 -0.04 3.22 3.45 2otjE1 ARG 115 H -0.05 0.24 0.24 -0.55 8.46 8.33 2otjE1 ARG 115 HA -0.05 0.24 0.86 -0.75 4.34 4.63 2otjE1 ARG 115 HB2 -0.04 -0.03 -0.06 -0.04 1.90 1.73 2otjE1 ARG 115 HB3 -0.03 0.02 -0.14 -0.04 1.80 1.61 2otjE1 ARG 115 HG2 -0.03 0.08 -0.16 -0.04 1.67 1.52 2otjE1 ARG 115 HG3 -0.03 -0.03 -0.08 -0.04 1.67 1.49 2otjE1 ARG 115 HD2 -0.02 -0.01 -0.07 -0.04 3.22 3.07 2otjE1 ARG 115 HD3 -0.03 -0.04 -0.12 -0.04 3.22 3.00 2otjE1 THR 116 H -0.05 0.50 0.20 -0.55 8.28 8.39 2otjE1 THR 116 HA -0.06 0.06 0.66 -0.75 4.39 4.30 2otjE1 THR 116 HB -0.06 0.11 -0.07 -0.04 4.32 4.25 2otjE1 THR 116 HG23 -0.06 -0.02 -0.15 -0.04 1.22 0.95 2otjE1 THR 117 H -0.10 0.12 0.13 -0.55 8.28 7.88 2otjE1 THR 117 HA -0.09 0.06 0.74 -0.75 4.39 4.35 2otjE1 THR 117 HB -0.13 -0.05 0.11 -0.04 4.32 4.21 2otjE1 THR 117 HG23 -0.09 0.07 -0.00 -0.04 1.22 1.15 2otjE1 ILE 118 H -0.09 0.72 0.49 -0.55 8.25 8.82 2otjE1 ILE 118 HA -0.14 0.01 0.55 -0.75 4.18 3.85 2otjE1 ILE 118 HB -0.04 0.10 0.03 -0.04 1.89 1.93 2otjE1 ILE 118 HG12 -0.04 -0.00 -0.10 -0.04 1.49 1.31 2otjE1 ILE 118 HG13 -0.05 -0.10 -0.09 -0.04 1.21 0.93 2otjE1 ILE 118 HG23 -0.01 0.02 -0.23 -0.04 0.93 0.67 2otjE1 ILE 118 HD13 -0.01 -0.01 -0.22 -0.04 0.88 0.60 2otjE1 HIS 119 H -0.03 0.11 0.14 -0.55 8.41 8.08 2otjE1 HIS 119 HA -0.01 0.11 0.74 -0.75 4.63 4.71 2otjE1 HIS 119 HB2 -0.03 0.10 0.24 -0.04 3.26 3.53 2otjE1 HIS 119 HB3 -0.02 -0.09 0.03 -0.04 3.20 3.07 2otjE1 HIS 119 HD2 -0.05 -0.05 -0.04 -0.04 6.97 6.78 2otjE1 HIS 119 HE1 -0.02 -0.01 -0.03 -0.04 7.75 7.64 2otjE1 GLY 120 H 0.06 0.19 0.21 -0.55 8.43 8.35 2otjE1 GLY 120 HA2 0.04 0.06 0.38 -0.51 4.01 3.97 2otjE1 GLY 120 HA3 0.05 -0.06 0.49 -0.51 4.01 3.99 2otjE1 ASP 121 H 0.04 0.07 0.21 -0.55 8.40 8.17 2otjE1 ASP 121 HA 0.03 0.16 0.50 -0.75 4.63 4.57 2otjE1 ASP 121 HB2 0.05 -0.07 0.18 -0.04 2.71 2.83 2otjE1 ASP 121 HB3 0.04 0.07 0.24 -0.04 2.70 3.01 2otjE1 THR 122 H 0.05 0.19 -0.66 -0.55 8.28 7.31 2otjE1 THR 122 HA 0.07 0.13 0.51 -0.75 4.39 4.35 2otjE1 THR 122 HB 0.04 -0.04 -0.09 -0.04 4.32 4.18 2otjE1 THR 122 HG23 0.04 -0.00 -0.17 -0.04 1.22 1.05 2otjE1 ASP 123 H 0.06 0.79 0.46 -0.55 8.40 9.16 2otjE1 ASP 123 HA 0.03 0.14 0.92 -0.75 4.63 4.97 2otjE1 ASP 123 HB2 0.05 -0.04 0.15 -0.04 2.71 2.83 2otjE1 ASP 123 HB3 0.03 -0.04 0.01 -0.04 2.70 2.67 2otjE1 VAL 124 H 0.02 0.21 0.04 -0.55 8.24 7.96 2otjE1 VAL 124 HA 0.04 0.30 1.01 -0.75 4.13 4.73 2otjE1 VAL 124 HB 0.01 -0.04 0.09 -0.04 2.12 2.14 2otjE1 VAL 124 HG13 0.02 -0.01 -0.25 -0.04 0.97 0.69 2otjE1 VAL 124 HG23 0.01 0.00 -0.22 -0.04 0.95 0.70 2otjE1 GLU 125 H 0.04 0.62 0.19 -0.55 8.60 8.91 2otjE1 GLU 125 HA 0.03 0.13 0.94 -0.75 4.29 4.63 2otjE1 GLU 125 HB2 0.04 0.02 0.13 -0.04 2.09 2.23 2otjE1 GLU 125 HB3 0.03 0.02 -0.03 -0.04 1.99 1.97 2otjE1 GLU 125 HG2 0.03 0.02 -0.06 -0.04 2.34 2.29 2otjE1 GLU 125 HG3 0.03 -0.03 -0.17 -0.04 2.34 2.13 2otjE1 ILE 126 H 0.03 0.20 0.18 -0.55 8.25 8.11 2otjE1 ILE 126 HA 0.04 0.30 1.11 -0.75 4.18 4.88 2otjE1 ILE 126 HB 0.03 -0.02 -0.14 -0.04 1.89 1.72 2otjE1 ILE 126 HG12 0.03 -0.13 -0.33 -0.04 1.49 1.02 2otjE1 ILE 126 HG13 0.04 0.12 -0.14 -0.04 1.21 1.20 2otjE1 ILE 126 HG23 0.02 -0.00 0.06 -0.04 0.93 0.97 2otjE1 ILE 126 HD13 0.03 -0.02 -0.05 -0.04 0.88 0.80 2otjE1 ASP 127 H 0.04 0.73 0.12 -0.55 8.40 8.75 2otjE1 ASP 127 HA 0.03 0.12 0.80 -0.75 4.63 4.83 2otjE1 ASP 127 HB2 0.03 0.03 -0.10 -0.04 2.71 2.62 2otjE1 ASP 127 HB3 0.04 -0.01 0.15 -0.04 2.70 2.83 2otjE1 GLY 128 H 0.04 0.19 0.03 -0.55 8.43 8.14 2otjE1 GLY 128 HA2 0.05 0.06 0.37 -0.51 4.01 3.98 2otjE1 GLY 128 HA3 0.05 0.02 0.53 -0.51 4.01 4.10 2otjE1 GLU 129 H 0.07 0.16 0.29 -0.55 8.60 8.57 2otjE1 GLU 129 HA 0.11 0.20 0.83 -0.75 4.29 4.67 2otjE1 GLU 129 HB2 0.09 -0.02 0.14 -0.04 2.09 2.25 2otjE1 GLU 129 HB3 0.13 0.10 0.27 -0.04 1.99 2.45 2otjE1 GLU 129 HG2 0.09 -0.10 0.04 -0.04 2.34 2.33 2otjE1 GLU 129 HG3 0.11 0.01 0.07 -0.04 2.34 2.49 2otjE1 GLU 130 H 0.06 0.36 -0.22 -0.55 8.60 8.26 2otjE1 GLU 130 HA 0.08 0.35 1.17 -0.75 4.29 5.14 2otjE1 GLU 130 HB2 0.05 0.07 0.15 -0.04 2.09 2.32 2otjE1 GLU 130 HB3 0.06 -0.00 0.02 -0.04 1.99 2.02 2otjE1 GLU 130 HG2 0.06 0.07 -0.02 -0.04 2.34 2.41 2otjE1 GLU 130 HG3 0.06 -0.09 -0.12 -0.04 2.34 2.15 2otjE1 LEU 131 H 0.07 0.74 0.42 -0.55 8.37 9.06 2otjE1 LEU 131 HA 0.05 0.27 0.99 -0.75 4.35 4.90 2otjE1 LEU 131 HB2 0.07 -0.01 -0.05 -0.04 1.64 1.61 2otjE1 LEU 131 HB3 0.06 -0.02 -0.18 -0.04 1.64 1.46 2otjE1 LEU 131 HG 0.05 0.04 -0.34 -0.04 1.64 1.35 2otjE1 LEU 131 HD13 0.04 -0.01 -0.24 -0.04 0.93 0.68 2otjE1 LEU 131 HD23 0.03 0.02 -0.29 -0.04 0.89 0.62 2otjE1 THR 132 H 0.06 0.70 0.26 -0.55 8.28 8.74 2otjE1 THR 132 HA 0.09 0.32 1.24 -0.75 4.39 5.28 2otjE1 THR 132 HB 0.06 -0.04 -0.07 -0.04 4.32 4.24 2otjE1 THR 132 HG23 0.05 0.02 0.08 -0.04 1.22 1.34 2otjE1 VAL 133 H 0.13 0.64 0.31 -0.55 8.24 8.77 2otjE1 VAL 133 HA 0.07 0.28 0.97 -0.75 4.13 4.69 2otjE1 VAL 133 HB 0.11 -0.09 0.11 -0.04 2.12 2.21 2otjE1 VAL 133 HG13 0.01 -0.01 -0.12 -0.04 0.97 0.81 2otjE1 VAL 133 HG23 0.04 0.01 -0.15 -0.04 0.95 0.81 2otjE1 SER 134 H 0.09 0.59 0.40 -0.55 8.46 8.99 2otjE1 SER 134 HA 0.21 0.37 1.02 -0.75 4.49 5.34 2otjE1 SER 134 HB2 0.11 0.02 0.09 -0.04 3.95 4.13 2otjE1 SER 134 HB3 0.11 -0.03 -0.09 -0.04 3.93 3.89 2otjE1 GLY 135 H 0.21 0.54 0.39 -0.55 8.43 9.02 2otjE1 GLY 135 HA2 0.11 0.18 0.40 -0.51 4.01 4.19 2otjE1 GLY 135 HA3 0.13 -0.02 0.42 -0.51 4.01 4.03 2otjE1 PRO 136 HA 0.22 0.24 0.64 -0.51 4.44 5.03 2otjE1 PRO 136 HB2 0.12 -0.05 -0.36 -0.04 2.28 1.95 2otjE1 PRO 136 HB3 0.08 0.24 -0.23 -0.04 2.02 2.07 2otjE1 PRO 136 HG2 0.10 -0.08 0.04 -0.04 2.03 2.05 2otjE1 PRO 136 HG3 0.07 0.07 0.09 -0.04 2.03 2.22 2otjE1 PRO 136 HD2 0.10 0.04 0.19 -0.04 3.68 3.97 2otjE1 PRO 136 HD3 0.08 0.31 0.18 -0.04 3.65 4.18 2otjE1 ASP 137 H 0.15 0.16 -0.07 -0.55 8.40 8.09 2otjE1 ASP 137 HA 0.12 0.17 0.64 -0.75 4.63 4.81 2otjE1 ASP 137 HB2 0.06 0.13 0.12 -0.04 2.71 2.98 2otjE1 ASP 137 HB3 0.06 -0.03 0.19 -0.04 2.70 2.87 2otjE1 ILE 138 H -0.01 0.37 0.04 -0.55 8.25 8.10 2otjE1 ILE 138 HA -0.32 0.07 0.18 -0.75 4.18 3.36 2otjE1 ILE 138 HB -2.11 0.13 0.03 -0.04 1.89 -0.10 2otjE1 ILE 138 HG12 -0.44 -0.04 -0.13 -0.04 1.49 0.83 2otjE1 ILE 138 HG13 -0.80 -0.01 0.01 -0.04 1.21 0.37 2otjE1 ILE 138 HG23 -0.35 0.01 -0.06 -0.04 0.93 0.49 2otjE1 ILE 138 HD13 -1.29 0.03 -0.04 -0.04 0.88 -0.46 2otjE1 GLU 139 H -0.15 0.09 -0.30 -0.55 8.60 7.69 2otjE1 GLU 139 HA -0.15 0.10 0.32 -0.75 4.29 3.81 2otjE1 GLU 139 HB2 -0.10 -0.08 0.06 -0.04 2.09 1.92 2otjE1 GLU 139 HB3 -0.12 0.06 -0.04 -0.04 1.99 1.84 2otjE1 GLU 139 HG2 -0.21 -0.02 0.00 -0.04 2.34 2.08 2otjE1 GLU 139 HG3 -0.16 0.04 0.01 -0.04 2.34 2.18 2otjE1 ALA 140 H -0.06 0.06 -0.18 -0.55 8.40 7.68 2otjE1 ALA 140 HA -0.09 0.02 0.30 -0.75 4.34 3.82 2otjE1 ALA 140 HB3 0.03 0.10 0.04 -0.04 1.41 1.54 2otjE1 VAL 141 H -0.01 0.58 -0.20 -0.55 8.24 8.06 2otjE1 VAL 141 HA -0.00 0.02 0.27 -0.75 4.13 3.66 2otjE1 VAL 141 HB 0.08 0.00 -0.04 -0.04 2.12 2.12 2otjE1 VAL 141 HG13 0.17 0.01 -0.37 -0.04 0.97 0.74 2otjE1 VAL 141 HG23 0.16 0.12 -0.28 -0.04 0.95 0.91 2otjE1 GLY 142 H -0.16 0.72 -0.04 -0.55 8.43 8.40 2otjE1 GLY 142 HA2 -0.98 -0.02 0.28 -0.51 4.01 2.78 2otjE1 GLY 142 HA3 -0.26 0.10 0.29 -0.51 4.01 3.63 2otjE1 GLN 143 H -0.15 0.50 -0.31 -0.55 8.47 7.96 2otjE1 GLN 143 HA -0.10 0.01 0.46 -0.75 4.36 3.98 2otjE1 GLN 143 HB2 -0.20 0.16 0.15 -0.04 2.15 2.23 2otjE1 GLN 143 HB3 -0.11 -0.02 -0.05 -0.04 2.02 1.80 2otjE1 GLN 143 HG2 -0.16 0.02 0.01 -0.04 2.40 2.23 2otjE1 GLN 143 HG3 -0.30 -0.03 -0.01 -0.04 2.39 2.01 2otjE1 GLN 143 HE21 -0.05 -0.00 -0.02 -0.04 6.97 6.86 2otjE1 GLN 143 HE22 -0.08 -0.00 -0.03 -0.04 7.69 7.54 2otjE1 THR 144 H 0.02 0.63 0.04 -0.55 8.28 8.42 2otjE1 THR 144 HA 0.05 0.01 0.36 -0.75 4.39 4.06 2otjE1 THR 144 HB -0.02 0.13 0.14 -0.04 4.32 4.53 2otjE1 THR 144 HG23 -0.02 -0.00 -0.11 -0.04 1.22 1.04 2otjE1 ALA 145 H -0.19 0.63 -0.27 -0.55 8.40 8.02 2otjE1 ALA 145 HA -0.07 -0.01 0.28 -0.75 4.34 3.78 2otjE1 ALA 145 HB3 -0.37 0.03 0.02 -0.04 1.41 1.06 2otjE1 ALA 146 H -0.16 0.59 -0.07 -0.55 8.40 8.21 2otjE1 ALA 146 HA -0.05 -0.05 0.35 -0.75 4.34 3.84 2otjE1 ALA 146 HB3 -0.06 0.01 0.15 -0.04 1.41 1.47 2otjE1 ASP 147 H -0.03 1.04 0.01 -0.55 8.40 8.87 2otjE1 ASP 147 HA -0.03 -0.05 0.32 -0.75 4.63 4.12 2otjE1 ASP 147 HB2 -0.01 0.09 0.04 -0.04 2.71 2.80 2otjE1 ASP 147 HB3 -0.03 -0.05 -0.03 -0.04 2.70 2.55 2otjE1 ILE 148 H -0.05 0.50 -0.46 -0.55 8.25 7.69 2otjE1 ILE 148 HA -0.06 0.00 0.37 -0.75 4.18 3.74 2otjE1 ILE 148 HB -0.03 0.21 0.12 -0.04 1.89 2.15 2otjE1 ILE 148 HG12 -0.03 -0.07 -0.07 -0.04 1.49 1.27 2otjE1 ILE 148 HG13 -0.04 0.18 -0.00 -0.04 1.21 1.31 2otjE1 ILE 148 HG23 -0.03 -0.03 -0.22 -0.04 0.93 0.61 2otjE1 ILE 148 HD13 -0.01 -0.05 -0.16 -0.04 0.88 0.63 2otjE1 GLU 149 H -0.06 0.39 -0.04 -0.55 8.60 8.34 2otjE1 GLU 149 HA -0.16 0.21 0.41 -0.75 4.29 3.99 2otjE1 GLU 149 HB2 -0.05 -0.09 0.09 -0.04 2.09 2.00 2otjE1 GLU 149 HB3 -0.06 0.02 0.15 -0.04 1.99 2.07 2otjE1 GLU 149 HG2 -0.18 -0.02 -0.04 -0.04 2.34 2.06 2otjE1 GLU 149 HG3 -0.29 0.27 0.26 -0.04 2.34 2.54 2otjE1 GLN 150 H -0.07 0.69 -0.07 -0.55 8.47 8.48 2otjE1 GLN 150 HA -0.07 -0.02 0.33 -0.75 4.36 3.85 2otjE1 GLN 150 HB2 -0.05 0.10 0.05 -0.04 2.15 2.20 2otjE1 GLN 150 HB3 -0.05 -0.07 0.01 -0.04 2.02 1.87 2otjE1 GLN 150 HG2 -0.04 0.20 -0.02 -0.04 2.40 2.50 2otjE1 GLN 150 HG3 -0.03 -0.08 -0.10 -0.04 2.39 2.14 2otjE1 GLN 150 HE21 -0.01 -0.03 -0.01 -0.04 6.97 6.88 2otjE1 GLN 150 HE22 -0.02 -0.00 -0.01 -0.04 7.69 7.61 2otjE1 LEU 151 H -0.10 0.45 -0.47 -0.55 8.37 7.70 2otjE1 LEU 151 HA -0.12 -0.03 0.38 -0.75 4.35 3.82 2otjE1 LEU 151 HB2 -0.10 0.18 0.12 -0.04 1.64 1.81 2otjE1 LEU 151 HB3 -0.14 0.11 0.05 -0.04 1.64 1.62 2otjE1 LEU 151 HG -0.15 -0.06 -0.10 -0.04 1.64 1.29 2otjE1 LEU 151 HD13 -0.09 -0.03 -0.02 -0.04 0.93 0.75 2otjE1 LEU 151 HD23 -0.08 -0.03 -0.28 -0.04 0.89 0.46 2otjE1 THR 152 H -0.22 0.43 -0.33 -0.55 8.28 7.61 2otjE1 THR 152 HA -0.79 0.11 0.77 -0.75 4.39 3.73 2otjE1 THR 152 HB -0.41 0.06 0.20 -0.04 4.32 4.13 2otjE1 THR 152 HG23 -0.42 -0.05 -0.04 -0.04 1.22 0.67 2otjE1 ARG 153 H -0.15 0.47 -0.38 -0.55 8.46 7.85 2otjE1 ARG 153 HA -0.02 -0.00 0.42 -0.75 4.34 3.99 2otjE1 ARG 153 HB2 -0.05 0.03 0.17 -0.04 1.90 2.01 2otjE1 ARG 153 HB3 -0.06 0.03 0.11 -0.04 1.80 1.84 2otjE1 ARG 153 HG2 -0.01 -0.10 -0.31 -0.04 1.67 1.22 2otjE1 ARG 153 HG3 0.00 -0.02 -0.01 -0.04 1.67 1.60 2otjE1 ARG 153 HD2 -0.02 -0.01 -0.00 -0.04 3.22 3.15 2otjE1 ARG 153 HD3 -0.03 0.02 -0.02 -0.04 3.22 3.15 2otjE1 ILE 154 H 0.05 0.21 0.18 -0.55 8.25 8.13 2otjE1 ILE 154 HA 0.03 0.05 0.82 -0.75 4.18 4.34 2otjE1 ILE 154 HB 0.18 0.14 -0.06 -0.04 1.89 2.10 2otjE1 ILE 154 HG12 -0.01 -0.05 -0.28 -0.04 1.49 1.11 2otjE1 ILE 154 HG13 -0.01 -0.09 0.04 -0.04 1.21 1.10 2otjE1 ILE 154 HG23 0.16 0.05 0.10 -0.04 0.93 1.20 2otjE1 ILE 154 HD13 -0.09 0.01 -0.07 -0.04 0.88 0.69 2otjE1 ASN 155 H -0.00 0.08 0.16 -0.55 8.53 8.21 2otjE1 ASN 155 HA 0.01 0.25 0.92 -0.75 4.76 5.18 2otjE1 ASN 155 HB2 -0.01 -0.01 -0.00 -0.04 2.88 2.82 2otjE1 ASN 155 HB3 -0.00 0.02 0.06 -0.04 2.79 2.82 2otjE1 ASN 155 HD21 -0.01 0.06 -0.07 -0.04 7.03 6.96 2otjE1 ASN 155 HD22 -0.01 -0.01 -0.01 -0.04 7.74 7.67 2otjE1 ASP 156 H -0.02 -0.03 0.14 -0.55 8.40 7.94 2otjE1 ASP 156 HA -0.03 0.09 0.45 -0.75 4.63 4.39 2otjE1 ASP 156 HB2 -0.07 0.03 0.02 -0.04 2.71 2.65 2otjE1 ASP 156 HB3 -0.04 0.01 0.12 -0.04 2.70 2.76 2otjE1 LYS 157 H -0.09 0.06 -0.27 -0.55 8.42 7.57 2otjE1 LYS 157 HA -0.08 0.26 0.96 -0.75 4.32 4.71 2otjE1 LYS 157 HB2 -0.54 0.02 -0.07 -0.04 1.87 1.25 2otjE1 LYS 157 HB3 -0.45 -0.08 0.08 -0.04 1.79 1.30 2otjE1 LYS 157 HG2 -0.19 0.06 -0.05 -0.04 1.46 1.23 2otjE1 LYS 157 HG3 -0.24 -0.07 -0.35 -0.04 1.46 0.75 2otjE1 LYS 157 HD2 -0.93 -0.01 -0.02 -0.04 1.69 0.70 2otjE1 LYS 157 HD3 -0.29 0.02 -0.04 -0.04 1.68 1.32 2otjE1 LYS 157 HE2 -1.14 0.01 -0.05 -0.04 2.99 1.77 2otjE1 LYS 157 HE3 -0.77 0.02 -0.02 -0.04 2.99 2.17 2otjE1 ASP 158 H 0.06 0.13 0.12 -0.55 8.40 8.15 2otjE1 ASP 158 HA 0.08 0.09 0.48 -0.75 4.63 4.54 2otjE1 ASP 158 HB2 0.11 0.08 0.15 -0.04 2.71 3.01 2otjE1 ASP 158 HB3 0.24 -0.04 0.18 -0.04 2.70 3.05 2otjE1 VAL 159 H 0.10 0.22 0.25 -0.55 8.24 8.26 2otjE1 VAL 159 HA 0.20 0.23 0.32 -0.75 4.13 4.13 2otjE1 VAL 159 HB 0.10 -0.07 0.07 -0.04 2.12 2.18 2otjE1 VAL 159 HG13 0.16 0.03 -0.03 -0.04 0.97 1.09 2otjE1 VAL 159 HG23 0.09 0.03 0.14 -0.04 0.95 1.17 2otjE1 ARG 160 H 0.11 0.01 -0.25 -0.55 8.46 7.78 2otjE1 ARG 160 HA 0.07 0.14 0.36 -0.75 4.34 4.15 2otjE1 ARG 160 HB2 0.06 -0.06 -0.00 -0.04 1.90 1.86 2otjE1 ARG 160 HB3 0.04 0.04 0.01 -0.04 1.80 1.85 2otjE1 ARG 160 HG2 0.04 0.06 -0.00 -0.04 1.67 1.72 2otjE1 ARG 160 HG3 0.06 -0.07 0.01 -0.04 1.67 1.63 2otjE1 ARG 160 HD2 0.03 0.02 -0.01 -0.04 3.22 3.22 2otjE1 ARG 160 HD3 0.03 0.01 -0.00 -0.04 3.22 3.22 2otjE1 VAL 161 H 0.16 0.14 -0.39 -0.55 8.24 7.60 2otjE1 VAL 161 HA -0.04 0.17 0.76 -0.75 4.13 4.27 2otjE1 VAL 161 HB 0.07 0.04 0.09 -0.04 2.12 2.28 2otjE1 VAL 161 HG13 -0.44 -0.01 -0.06 -0.04 0.97 0.42 2otjE1 VAL 161 HG23 0.02 -0.02 -0.06 -0.04 0.95 0.85 2otjE1 PHE 162 H 0.41 0.46 0.02 -0.55 8.34 8.68 2otjE1 PHE 162 HA 0.07 0.05 0.78 -0.75 4.62 4.76 2otjE1 PHE 162 HB2 0.07 0.06 0.11 -0.04 3.15 3.35 2otjE1 PHE 162 HB3 0.04 -0.02 0.09 -0.04 3.06 3.13 2otjE1 PHE 162 HD2 0.02 0.18 0.05 -0.04 7.28 7.49 2otjE1 PHE 162 HE2 0.01 -0.02 0.00 -0.04 7.38 7.34 2otjE1 PHE 162 HZ 0.01 0.01 -0.02 -0.04 7.32 7.28 2otjE1 GLN 163 H 0.18 0.23 -0.10 -0.55 8.47 8.23 2otjE1 GLN 163 HA 0.31 0.25 0.60 -0.75 4.36 4.77 2otjE1 GLN 163 HB2 0.36 -0.07 -0.04 -0.04 2.15 2.36 2otjE1 GLN 163 HB3 0.21 -0.02 0.07 -0.04 2.02 2.24 2otjE1 GLN 163 HG2 0.12 0.09 -0.09 -0.04 2.40 2.49 2otjE1 GLN 163 HG3 0.13 -0.06 -0.47 -0.04 2.39 1.95 2otjE1 GLN 163 HE21 -0.03 -0.07 -0.00 -0.04 6.97 6.83 2otjE1 GLN 163 HE22 0.01 -0.03 -0.03 -0.04 7.69 7.60 2otjE1 ASP 164 H 0.20 -0.07 -0.25 -0.55 8.40 7.74 2otjE1 ASP 164 HA 0.17 0.10 0.37 -0.75 4.63 4.51 2otjE1 ASP 164 HB2 -0.13 0.02 0.10 -0.04 2.71 2.66 2otjE1 ASP 164 HB3 0.01 0.05 0.16 -0.04 2.70 2.88 2otjE1 GLY 165 H 0.36 0.71 0.45 -0.55 8.43 9.40 2otjE1 GLY 165 HA2 0.27 -0.07 0.32 -0.51 4.01 4.01 2otjE1 GLY 165 HA3 0.09 0.25 0.73 -0.51 4.01 4.58 2otjE1 VAL 166 H -0.10 0.21 0.16 -0.55 8.24 7.95 2otjE1 VAL 166 HA 0.16 0.20 0.83 -0.75 4.13 4.57 2otjE1 VAL 166 HB -0.04 0.05 -0.11 -0.04 2.12 1.98 2otjE1 VAL 166 HG13 0.06 -0.02 -0.35 -0.04 0.97 0.62 2otjE1 VAL 166 HG23 0.05 -0.02 -0.14 -0.04 0.95 0.80 2otjE1 TYR 167 H 0.27 0.48 0.25 -0.55 8.29 8.74 2otjE1 TYR 167 HA 0.06 0.19 1.00 -0.75 4.56 5.06 2otjE1 TYR 167 HB2 0.07 -0.01 0.03 -0.04 3.06 3.11 2otjE1 TYR 167 HB3 0.06 0.05 -0.01 -0.04 2.98 3.04 2otjE1 TYR 167 HD2 0.11 0.01 -0.11 -0.04 7.15 7.12 2otjE1 TYR 167 HE2 0.17 0.05 -0.11 -0.04 6.85 6.92 2otjE1 ILE 168 H 0.16 0.15 0.11 -0.55 8.25 8.12 2otjE1 ILE 168 HA 0.13 0.08 0.55 -0.75 4.18 4.19 2otjE1 ILE 168 HB 0.13 -0.01 0.11 -0.04 1.89 2.08 2otjE1 ILE 168 HG12 0.07 -0.02 -0.01 -0.04 1.49 1.48 2otjE1 ILE 168 HG13 0.09 -0.00 -0.05 -0.04 1.21 1.21 2otjE1 ILE 168 HG23 0.20 -0.00 -0.22 -0.04 0.93 0.86 2otjE1 ILE 168 HD13 0.09 -0.00 -0.19 -0.04 0.88 0.74 2otjE1 THR 169 H 0.11 0.90 0.58 -0.55 8.28 9.33 2otjE1 THR 169 HA 0.07 0.14 0.80 -0.75 4.39 4.65 2otjE1 THR 169 HB 0.07 -0.05 -0.04 -0.04 4.32 4.26 2otjE1 THR 169 HG23 0.04 -0.01 -0.07 -0.04 1.22 1.13 2otjE1 ARG 170 H 0.08 0.32 0.33 -0.55 8.46 8.64 2otjE1 ARG 170 HA 0.03 0.22 1.00 -0.75 4.34 4.83 2otjE1 ARG 170 HB2 0.04 -0.12 0.14 -0.04 1.90 1.91 2otjE1 ARG 170 HB3 0.01 0.09 -0.01 -0.04 1.80 1.85 2otjE1 ARG 170 HG2 0.03 0.08 -0.11 -0.04 1.67 1.63 2otjE1 ARG 170 HG3 0.04 -0.09 -0.23 -0.04 1.67 1.35 2otjE1 ARG 170 HD2 0.03 0.03 -0.05 -0.04 3.22 3.18 2otjE1 ARG 170 HD3 0.03 0.01 -0.06 -0.04 3.22 3.16 2otjE1 LYS 171 H -0.01 0.22 0.16 -0.55 8.42 8.24 2otjE1 LYS 171 HA -0.27 0.16 0.87 -0.75 4.32 4.33 2otjE1 LYS 171 HB2 -0.02 -0.02 0.09 -0.04 1.87 1.87 2otjE1 LYS 171 HB3 -0.07 0.08 0.01 -0.04 1.79 1.77 2otjE1 LYS 171 HG2 0.12 0.01 -0.10 -0.04 1.46 1.45 2otjE1 LYS 171 HG3 0.05 -0.03 -0.23 -0.04 1.46 1.21 2otjE1 LYS 171 HD2 0.03 -0.01 -0.03 -0.04 1.69 1.64 2otjE1 LYS 171 HD3 0.05 0.00 -0.04 -0.04 1.68 1.65 2otjE1 LYS 171 HE2 0.09 -0.02 -0.06 -0.04 2.99 2.96 2otjE1 LYS 171 HE3 0.06 0.05 -0.09 -0.04 2.99 2.98 2otjE1 PRO 172 HA -0.01 0.15 0.38 -0.51 4.44 4.45 2otjE1 PRO 172 HB2 0.36 0.02 0.11 -0.04 2.28 2.72 2otjE1 PRO 172 HB3 0.06 0.10 0.16 -0.04 2.02 2.31 2otjE1 PRO 172 HG2 -0.24 -0.01 0.05 -0.04 2.03 1.79 2otjE1 PRO 172 HG3 -0.28 -0.05 -0.01 -0.04 2.03 1.65 2otjE1 PRO 172 HD2 -1.26 0.02 0.19 -0.04 3.68 2.59 2otjE1 PRO 172 HD3 -0.82 0.43 0.17 -0.04 3.65 3.39