============================================================================= 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. TRP 10 1.040 2.922 -10.973 -1.758 -99.200 -91.000 TRP6 10 1.020 1.640 -12.579 -2.913 -99.200 -91.000 PHE 17 1.000 2.426 -6.313 -2.147 -99.200 -91.000 HIS 22 0.900 14.510 -6.854 -0.114 -99.200 -91.000 PHE 25 1.000 8.272 -3.438 6.817 -99.200 -91.000 TYR 28 0.840 -1.373 -7.879 1.221 -99.200 -91.000 HIS 41 0.900 4.670 -0.241 9.899 -99.200 -91.000 TYR 43 0.840 8.933 3.179 9.173 -99.200 -91.000 PHE 47 1.000 19.332 5.387 2.869 -99.200 -91.000 HIS 56 0.900 5.133 4.739 -6.630 -99.200 -91.000 PHE 62 1.000 -4.826 1.425 -2.769 -99.200 -91.000 HIS 64 0.900 -1.967 -9.601 -4.399 -99.200 -91.000 HIS 68 0.900 -7.642 -12.994 -6.683 -99.200 -91.000 TYR 78 0.840 2.197 8.517 4.339 -99.200 -91.000 PHE 83 1.000 0.318 8.253 -4.237 -99.200 -91.000 TRP 90 1.040 -5.172 3.386 -6.248 -99.200 -91.000 TRP6 90 1.020 -4.662 1.793 -7.908 -99.200 -91.000 HIS 95 0.900 -13.872 2.881 4.521 -99.200 -91.000 PHE 99 1.000 -14.140 6.816 8.614 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2evnA1 MET 1 HA 0.02 0.01 0.21 -0.75 4.52 4.00 2evnA1 MET 1 HB2 0.02 0.01 0.05 -0.04 2.15 2.18 2evnA1 MET 1 HB3 0.02 -0.08 0.06 -0.04 2.03 2.00 2evnA1 MET 1 HG2 0.02 0.02 -0.29 -0.04 2.63 2.35 2evnA1 MET 1 HG3 0.02 0.00 -0.02 -0.04 2.56 2.51 2evnA1 MET 1 HE3 0.02 -0.00 -0.03 -0.04 2.10 2.05 2evnA1 ALA 2 H 0.03 0.18 0.04 -0.55 8.40 8.10 2evnA1 ALA 2 HA 0.04 0.22 0.78 -0.75 4.34 4.63 2evnA1 ALA 2 HB3 0.03 -0.00 0.06 -0.04 1.41 1.46 2evnA1 THR 3 H 0.03 0.21 -0.32 -0.55 8.28 7.64 2evnA1 THR 3 HA 0.03 0.06 0.55 -0.75 4.39 4.28 2evnA1 THR 3 HB 0.02 0.01 0.10 -0.04 4.32 4.41 2evnA1 THR 3 HG23 0.02 0.00 -0.15 -0.04 1.22 1.05 2evnA1 GLU 4 H 0.03 0.28 0.27 -0.55 8.60 8.64 2evnA1 GLU 4 HA 0.05 0.10 0.64 -0.75 4.29 4.32 2evnA1 GLU 4 HB2 0.03 0.03 0.21 -0.04 2.09 2.33 2evnA1 GLU 4 HB3 0.04 -0.07 0.07 -0.04 1.99 1.99 2evnA1 GLU 4 HG2 0.06 0.08 -0.06 -0.04 2.34 2.39 2evnA1 GLU 4 HG3 0.07 -0.05 0.02 -0.04 2.34 2.34 2evnA1 PRO 5 HA 0.01 0.05 0.46 -0.51 4.44 4.44 2evnA1 PRO 5 HB2 -0.01 -0.03 0.03 -0.04 2.28 2.22 2evnA1 PRO 5 HB3 -0.00 -0.01 0.08 -0.04 2.02 2.04 2evnA1 PRO 5 HG2 0.00 -0.01 0.09 -0.04 2.03 2.07 2evnA1 PRO 5 HG3 0.01 0.05 0.08 -0.04 2.03 2.13 2evnA1 PRO 5 HD2 0.03 0.03 0.24 -0.04 3.68 3.94 2evnA1 PRO 5 HD3 0.03 0.32 0.24 -0.04 3.65 4.20 2evnA1 PRO 6 HA -0.01 0.06 0.62 -0.51 4.44 4.60 2evnA1 PRO 6 HB2 -0.01 -0.07 -0.09 -0.04 2.28 2.06 2evnA1 PRO 6 HB3 -0.03 -0.02 0.04 -0.04 2.02 1.97 2evnA1 PRO 6 HG2 0.01 0.06 -0.04 -0.04 2.03 2.02 2evnA1 PRO 6 HG3 -0.07 0.01 -0.00 -0.04 2.03 1.93 2evnA1 PRO 6 HD2 0.01 -0.02 -0.05 -0.04 3.68 3.58 2evnA1 PRO 6 HD3 -0.03 0.12 0.07 -0.04 3.65 3.77 2evnA1 LYS 7 H -0.00 -0.02 0.08 -0.55 8.42 7.93 2evnA1 LYS 7 HA 0.02 0.29 0.92 -0.75 4.32 4.79 2evnA1 LYS 7 HB2 0.02 -0.04 0.13 -0.04 1.87 1.94 2evnA1 LYS 7 HB3 0.02 0.00 0.12 -0.04 1.79 1.89 2evnA1 LYS 7 HG2 0.04 -0.03 -0.01 -0.04 1.46 1.42 2evnA1 LYS 7 HG3 0.03 0.06 0.01 -0.04 1.46 1.52 2evnA1 LYS 7 HD2 0.02 -0.05 -0.03 -0.04 1.69 1.59 2evnA1 LYS 7 HD3 0.03 -0.01 -0.05 -0.04 1.68 1.61 2evnA1 LYS 7 HE2 0.01 -0.32 -0.88 -0.04 2.99 1.77 2evnA1 LYS 7 HE3 0.02 0.03 -0.15 -0.04 2.99 2.85 2evnA1 ILE 8 H 0.01 0.30 -0.10 -0.55 8.25 7.91 2evnA1 ILE 8 HA 0.01 0.08 0.44 -0.75 4.18 3.96 2evnA1 ILE 8 HB -0.04 0.06 0.03 -0.04 1.89 1.90 2evnA1 ILE 8 HG12 0.00 0.06 -0.18 -0.04 1.49 1.33 2evnA1 ILE 8 HG13 -0.01 0.07 -0.14 -0.04 1.21 1.09 2evnA1 ILE 8 HG23 0.06 -0.00 -0.33 -0.04 0.93 0.62 2evnA1 ILE 8 HD13 0.01 -0.05 -0.20 -0.04 0.88 0.61 2evnA1 VAL 9 H 0.04 0.98 0.40 -0.55 8.24 9.11 2evnA1 VAL 9 HA 0.16 0.08 0.55 -0.75 4.13 4.16 2evnA1 VAL 9 HB 0.08 -0.04 0.16 -0.04 2.12 2.28 2evnA1 VAL 9 HG13 0.13 -0.00 -0.11 -0.04 0.97 0.94 2evnA1 VAL 9 HG23 0.06 0.06 -0.01 -0.04 0.95 1.02 2evnA1 TRP 10 H 0.35 0.18 0.19 -0.55 7.97 8.14 2evnA1 TRP 10 HA 0.15 0.30 1.09 -0.75 4.62 5.41 2evnA1 TRP 10 HB2 0.42 0.05 0.00 -0.04 3.23 3.67 2evnA1 TRP 10 HB3 0.12 -0.03 0.15 -0.04 3.23 3.43 2evnA1 TRP 10 HD1 -0.49 0.40 -0.10 -0.04 7.22 6.99 2evnA1 TRP 10 HE1 -0.40 -0.00 -0.26 -0.04 10.20 9.50 2evnA1 TRP 10 HE3 0.10 0.00 -0.02 -0.04 7.59 7.64 2evnA1 TRP 10 HZ2 -0.02 0.04 -0.05 -0.04 7.44 7.37 2evnA1 TRP 10 HZ3 0.13 0.02 -0.02 -0.04 7.13 7.21 2evnA1 TRP 10 HH2 0.11 0.03 -0.03 -0.04 7.19 7.26 2evnA1 ASN 11 H 0.12 1.01 0.30 -0.55 8.53 9.41 2evnA1 ASN 11 HA -0.28 0.16 0.95 -0.75 4.76 4.84 2evnA1 ASN 11 HB2 -0.06 0.10 0.02 -0.04 2.88 2.89 2evnA1 ASN 11 HB3 -0.13 -0.05 0.21 -0.04 2.79 2.78 2evnA1 ASN 11 HD21 -0.09 0.07 -0.01 -0.04 7.03 6.96 2evnA1 ASN 11 HD22 -0.12 0.03 -0.00 -0.04 7.74 7.61 2evnA1 GLU 12 H -0.80 0.31 0.03 -0.55 8.60 7.60 2evnA1 GLU 12 HA -0.68 0.13 0.42 -0.75 4.29 3.41 2evnA1 GLU 12 HB2 -0.56 0.07 0.08 -0.04 2.09 1.64 2evnA1 GLU 12 HB3 -1.79 0.05 0.06 -0.04 1.99 0.27 2evnA1 GLU 12 HG2 -0.53 -0.04 0.09 -0.04 2.34 1.82 2evnA1 GLU 12 HG3 -0.35 0.03 -0.16 -0.04 2.34 1.82 2evnA1 GLY 13 H -0.31 0.02 -0.22 -0.55 8.43 7.37 2evnA1 GLY 13 HA2 -0.16 0.16 0.54 -0.51 4.01 4.04 2evnA1 GLY 13 HA3 -0.16 0.02 0.28 -0.51 4.01 3.64 2evnA1 LYS 14 H -0.20 0.02 -0.19 -0.55 8.42 7.50 2evnA1 LYS 14 HA -0.14 0.18 0.67 -0.75 4.32 4.28 2evnA1 LYS 14 HB2 -0.17 -0.02 0.03 -0.04 1.87 1.67 2evnA1 LYS 14 HB3 -0.17 0.03 0.09 -0.04 1.79 1.70 2evnA1 LYS 14 HG2 -0.15 -0.11 -0.03 -0.04 1.46 1.13 2evnA1 LYS 14 HG3 -0.17 0.02 -0.02 -0.04 1.46 1.25 2evnA1 LYS 14 HD2 -0.14 0.02 -0.02 -0.04 1.69 1.51 2evnA1 LYS 14 HD3 -0.12 0.07 -0.24 -0.04 1.68 1.34 2evnA1 LYS 14 HE2 -0.10 0.02 -0.06 -0.04 2.99 2.81 2evnA1 LYS 14 HE3 -0.11 -0.04 -0.07 -0.04 2.99 2.72 2evnA1 ARG 15 H -0.21 -0.00 -0.50 -0.55 8.46 7.19 2evnA1 ARG 15 HA -0.15 -0.03 0.30 -0.75 4.34 3.71 2evnA1 ARG 15 HB2 -0.34 0.18 0.37 -0.04 1.90 2.06 2evnA1 ARG 15 HB3 -0.62 -0.07 0.23 -0.04 1.80 1.30 2evnA1 ARG 15 HG2 -0.11 0.01 0.01 -0.04 1.67 1.53 2evnA1 ARG 15 HG3 -0.15 -0.02 -0.47 -0.04 1.67 0.99 2evnA1 ARG 15 HD2 -0.08 -0.15 0.13 -0.04 3.22 3.08 2evnA1 ARG 15 HD3 -0.07 -0.04 0.01 -0.04 3.22 3.08 2evnA1 ARG 16 H -0.15 0.42 0.07 -0.55 8.46 8.25 2evnA1 ARG 16 HA -0.23 0.31 1.12 -0.75 4.34 4.78 2evnA1 ARG 16 HB2 0.05 0.12 -0.06 -0.04 1.90 1.96 2evnA1 ARG 16 HB3 -0.12 0.09 -0.26 -0.04 1.80 1.46 2evnA1 ARG 16 HG2 -0.11 -0.14 -0.04 -0.04 1.67 1.33 2evnA1 ARG 16 HG3 0.01 -0.03 -0.47 -0.04 1.67 1.14 2evnA1 ARG 16 HD2 -0.30 0.03 -0.18 -0.04 3.22 2.72 2evnA1 ARG 16 HD3 -0.28 0.00 -0.09 -0.04 3.22 2.81 2evnA1 PHE 17 H 0.13 0.75 0.39 -0.55 8.34 9.06 2evnA1 PHE 17 HA 0.19 0.39 1.11 -0.75 4.62 5.56 2evnA1 PHE 17 HB2 0.08 -0.07 0.15 -0.04 3.15 3.27 2evnA1 PHE 17 HB3 0.07 -0.01 -0.12 -0.04 3.06 2.96 2evnA1 PHE 17 HD2 0.08 0.03 -0.18 -0.04 7.28 7.18 2evnA1 PHE 17 HE2 -0.54 -0.05 -0.20 -0.04 7.38 6.55 2evnA1 PHE 17 HZ -0.89 0.02 -0.16 -0.04 7.32 6.25 2evnA1 GLU 18 H 0.22 0.90 0.33 -0.55 8.60 9.50 2evnA1 GLU 18 HA 0.21 0.22 1.17 -0.75 4.29 5.13 2evnA1 GLU 18 HB2 -0.03 0.03 0.07 -0.04 2.09 2.12 2evnA1 GLU 18 HB3 0.12 0.04 -0.01 -0.04 1.99 2.11 2evnA1 GLU 18 HG2 0.11 0.00 -0.03 -0.04 2.34 2.38 2evnA1 GLU 18 HG3 0.08 -0.04 0.10 -0.04 2.34 2.44 2evnA1 THR 19 H 0.08 0.69 0.32 -0.55 8.28 8.82 2evnA1 THR 19 HA -0.01 0.11 0.27 -0.75 4.39 4.00 2evnA1 THR 19 HB 0.04 0.13 0.07 -0.04 4.32 4.52 2evnA1 THR 19 HG23 0.05 -0.07 0.08 -0.04 1.22 1.23 2evnA1 GLU 20 H -0.04 0.06 0.11 -0.55 8.60 8.18 2evnA1 GLU 20 HA -0.08 0.27 0.45 -0.75 4.29 4.17 2evnA1 GLU 20 HB2 0.01 0.10 0.15 -0.04 2.09 2.31 2evnA1 GLU 20 HB3 -0.00 0.00 0.25 -0.04 1.99 2.20 2evnA1 GLU 20 HG2 -0.01 0.20 0.11 -0.04 2.34 2.59 2evnA1 GLU 20 HG3 -0.01 -0.16 0.19 -0.04 2.34 2.31 2evnA1 ASP 21 H -0.02 -0.15 -0.80 -0.55 8.40 6.88 2evnA1 ASP 21 HA 0.08 0.28 0.78 -0.75 4.63 5.02 2evnA1 ASP 21 HB2 0.03 0.04 -0.01 -0.04 2.71 2.73 2evnA1 ASP 21 HB3 0.09 -0.16 0.04 -0.04 2.70 2.63 2evnA1 HIS 22 H -0.06 0.17 -0.20 -0.55 8.41 7.77 2evnA1 HIS 22 HA 0.11 0.07 0.26 -0.75 4.63 4.31 2evnA1 HIS 22 HB2 0.05 0.20 -0.07 -0.04 3.26 3.40 2evnA1 HIS 22 HB3 0.04 -0.03 0.08 -0.04 3.20 3.24 2evnA1 HIS 22 HD2 0.03 0.06 -0.44 -0.04 6.97 6.57 2evnA1 HIS 22 HE1 0.03 -0.04 -0.03 -0.04 7.75 7.67 2evnA1 GLU 23 H 0.18 -0.04 -1.05 -0.55 8.60 7.14 2evnA1 GLU 23 HA 0.25 0.22 0.67 -0.75 4.29 4.67 2evnA1 GLU 23 HB2 0.19 -0.12 -0.02 -0.04 2.09 2.09 2evnA1 GLU 23 HB3 0.19 -0.01 0.02 -0.04 1.99 2.15 2evnA1 GLU 23 HG2 0.15 0.26 -0.02 -0.04 2.34 2.69 2evnA1 GLU 23 HG3 0.17 -0.06 0.01 -0.04 2.34 2.42 2evnA1 ALA 24 H 0.17 -0.12 -0.08 -0.55 8.40 7.83 2evnA1 ALA 24 HA 0.08 0.21 0.71 -0.75 4.34 4.59 2evnA1 ALA 24 HB3 0.07 -0.02 0.19 -0.04 1.41 1.61 2evnA1 PHE 25 H -0.21 0.31 0.24 -0.55 8.34 8.12 2evnA1 PHE 25 HA 0.11 0.25 0.96 -0.75 4.62 5.19 2evnA1 PHE 25 HB2 0.07 0.03 -0.06 -0.04 3.15 3.15 2evnA1 PHE 25 HB3 0.07 -0.01 -0.26 -0.04 3.06 2.83 2evnA1 PHE 25 HD2 0.04 0.03 -0.47 -0.04 7.28 6.84 2evnA1 PHE 25 HE2 -0.15 0.01 -0.08 -0.04 7.38 7.11 2evnA1 PHE 25 HZ -0.23 -0.03 -0.06 -0.04 7.32 6.96 2evnA1 ILE 26 H 0.33 0.64 0.40 -0.55 8.25 9.08 2evnA1 ILE 26 HA 0.19 0.47 1.12 -0.75 4.18 5.20 2evnA1 ILE 26 HB 0.21 -0.10 0.00 -0.04 1.89 1.96 2evnA1 ILE 26 HG12 0.09 -0.01 0.12 -0.04 1.49 1.65 2evnA1 ILE 26 HG13 0.05 -0.16 -0.44 -0.04 1.21 0.61 2evnA1 ILE 26 HG23 0.33 0.05 -0.16 -0.04 0.93 1.12 2evnA1 ILE 26 HD13 0.08 0.03 -0.20 -0.04 0.88 0.75 2evnA1 GLU 27 H 0.20 0.61 0.39 -0.55 8.60 9.25 2evnA1 GLU 27 HA -0.00 0.19 1.05 -0.75 4.29 4.77 2evnA1 GLU 27 HB2 0.12 -0.09 0.06 -0.04 2.09 2.14 2evnA1 GLU 27 HB3 0.10 0.07 0.17 -0.04 1.99 2.29 2evnA1 GLU 27 HG2 -0.07 0.03 0.20 -0.04 2.34 2.46 2evnA1 GLU 27 HG3 -0.08 0.12 0.08 -0.04 2.34 2.43 2evnA1 TYR 28 H -0.26 0.58 0.38 -0.55 8.29 8.44 2evnA1 TYR 28 HA 0.00 0.17 0.54 -0.75 4.56 4.51 2evnA1 TYR 28 HB2 -0.02 -0.08 -0.19 -0.04 3.06 2.73 2evnA1 TYR 28 HB3 -0.04 -0.01 0.01 -0.04 2.98 2.90 2evnA1 TYR 28 HD2 -0.10 -0.08 -0.37 -0.04 7.15 6.57 2evnA1 TYR 28 HE2 -0.74 -0.04 -0.22 -0.04 6.85 5.81 2evnA1 LYS 29 H 0.17 0.47 0.33 -0.55 8.42 8.83 2evnA1 LYS 29 HA 0.04 0.19 0.67 -0.75 4.32 4.46 2evnA1 LYS 29 HB2 0.03 0.01 0.03 -0.04 1.87 1.90 2evnA1 LYS 29 HB3 0.00 0.10 0.01 -0.04 1.79 1.86 2evnA1 LYS 29 HG2 0.06 -0.09 0.11 -0.04 1.46 1.50 2evnA1 LYS 29 HG3 0.04 -0.01 -0.05 -0.04 1.46 1.40 2evnA1 LYS 29 HD2 0.05 -0.00 -0.08 -0.04 1.69 1.62 2evnA1 LYS 29 HD3 0.05 -0.04 -0.02 -0.04 1.68 1.63 2evnA1 LYS 29 HE2 0.02 -0.02 -0.04 -0.04 2.99 2.91 2evnA1 LYS 29 HE3 0.00 0.09 -0.09 -0.04 2.99 2.94 2evnA1 MET 30 H 0.10 0.20 0.09 -0.55 8.47 8.32 2evnA1 MET 30 HA 0.11 0.18 0.67 -0.75 4.52 4.72 2evnA1 MET 30 HB2 0.09 -0.00 0.13 -0.04 2.15 2.33 2evnA1 MET 30 HB3 0.09 0.02 -0.06 -0.04 2.03 2.05 2evnA1 MET 30 HG2 0.19 0.03 -0.16 -0.04 2.63 2.65 2evnA1 MET 30 HG3 0.23 -0.06 -0.04 -0.04 2.56 2.64 2evnA1 MET 30 HE3 0.11 -0.01 0.01 -0.04 2.10 2.17 2evnA1 ARG 31 H 0.06 1.12 0.48 -0.55 8.46 9.57 2evnA1 ARG 31 HA 0.04 0.10 0.60 -0.75 4.34 4.32 2evnA1 ARG 31 HB2 0.04 0.14 0.12 -0.04 1.90 2.17 2evnA1 ARG 31 HB3 0.04 -0.07 0.11 -0.04 1.80 1.83 2evnA1 ARG 31 HG2 0.04 -0.03 0.02 -0.04 1.67 1.66 2evnA1 ARG 31 HG3 0.05 0.03 -0.09 -0.04 1.67 1.62 2evnA1 ARG 31 HD2 0.05 -0.01 -0.00 -0.04 3.22 3.21 2evnA1 ARG 31 HD3 0.05 0.02 0.00 -0.04 3.22 3.25 2evnA1 ASN 32 H 0.04 0.19 0.18 -0.55 8.53 8.40 2evnA1 ASN 32 HA 0.03 0.09 0.38 -0.75 4.76 4.50 2evnA1 ASN 32 HB2 0.03 0.02 -0.06 -0.04 2.88 2.83 2evnA1 ASN 32 HB3 0.04 0.03 0.10 -0.04 2.79 2.92 2evnA1 ASN 32 HD21 0.03 0.01 0.01 -0.04 7.03 7.04 2evnA1 ASN 32 HD22 0.03 0.04 0.03 -0.04 7.74 7.79 2evnA1 ASN 33 H 0.03 0.08 -0.10 -0.55 8.53 8.00 2evnA1 ASN 33 HA 0.03 0.02 0.27 -0.75 4.76 4.33 2evnA1 ASN 33 HB2 0.03 -0.09 -0.17 -0.04 2.88 2.61 2evnA1 ASN 33 HB3 0.03 0.27 0.10 -0.04 2.79 3.15 2evnA1 ASN 33 HD21 0.03 0.04 -0.01 -0.04 7.03 7.04 2evnA1 ASN 33 HD22 0.03 -0.02 0.02 -0.04 7.74 7.73 2evnA1 GLY 34 H 0.05 0.10 -1.14 -0.55 8.43 6.89 2evnA1 GLY 34 HA2 0.07 -0.11 0.03 -0.51 4.01 3.49 2evnA1 GLY 34 HA3 0.07 0.21 0.84 -0.51 4.01 4.63 2evnA1 LYS 35 H 0.05 0.28 0.05 -0.55 8.42 8.24 2evnA1 LYS 35 HA 0.05 0.22 0.79 -0.75 4.32 4.63 2evnA1 LYS 35 HB2 0.04 -0.04 0.14 -0.04 1.87 1.96 2evnA1 LYS 35 HB3 0.03 -0.02 0.10 -0.04 1.79 1.86 2evnA1 LYS 35 HG2 0.04 0.05 -0.11 -0.04 1.46 1.41 2evnA1 LYS 35 HG3 0.03 -0.06 0.04 -0.04 1.46 1.43 2evnA1 LYS 35 HD2 0.03 -0.02 0.04 -0.04 1.69 1.69 2evnA1 LYS 35 HD3 0.04 0.10 -0.02 -0.04 1.68 1.76 2evnA1 LYS 35 HE2 0.03 -0.04 -0.05 -0.04 2.99 2.89 2evnA1 LYS 35 HE3 0.03 -0.02 -0.02 -0.04 2.99 2.94 2evnA1 VAL 36 H 0.05 0.38 0.06 -0.55 8.24 8.17 2evnA1 VAL 36 HA 0.03 0.34 0.75 -0.75 4.13 4.49 2evnA1 VAL 36 HB 0.03 -0.15 -0.07 -0.04 2.12 1.90 2evnA1 VAL 36 HG13 0.02 -0.01 -0.47 -0.04 0.97 0.46 2evnA1 VAL 36 HG23 0.02 0.02 -0.25 -0.04 0.95 0.70 2evnA1 MET 37 H 0.02 1.12 0.28 -0.55 8.47 9.34 2evnA1 MET 37 HA 0.08 0.13 0.77 -0.75 4.52 4.75 2evnA1 MET 37 HB2 -0.06 0.10 0.12 -0.04 2.15 2.27 2evnA1 MET 37 HB3 -0.14 -0.05 -0.13 -0.04 2.03 1.66 2evnA1 MET 37 HG2 0.09 -0.06 -0.20 -0.04 2.63 2.41 2evnA1 MET 37 HG3 0.02 0.09 -0.18 -0.04 2.56 2.45 2evnA1 MET 37 HE3 0.17 0.01 -0.14 -0.04 2.10 2.11 2evnA1 ASP 38 H 0.09 0.90 0.43 -0.55 8.40 9.28 2evnA1 ASP 38 HA 0.04 0.24 0.91 -0.75 4.63 5.07 2evnA1 ASP 38 HB2 0.06 0.00 0.13 -0.04 2.71 2.86 2evnA1 ASP 38 HB3 0.07 -0.07 0.29 -0.04 2.70 2.96 2evnA1 LEU 39 H 0.01 0.57 0.30 -0.55 8.37 8.70 2evnA1 LEU 39 HA 0.11 0.24 0.76 -0.75 4.35 4.71 2evnA1 LEU 39 HB2 -0.08 -0.11 0.15 -0.04 1.64 1.55 2evnA1 LEU 39 HB3 -0.06 -0.06 0.01 -0.04 1.64 1.49 2evnA1 LEU 39 HG -0.14 0.08 -0.04 -0.04 1.64 1.49 2evnA1 LEU 39 HD13 -0.16 0.03 -0.26 -0.04 0.93 0.50 2evnA1 LEU 39 HD23 -0.60 -0.03 -0.07 -0.04 0.89 0.15 2evnA1 VAL 40 H 0.12 0.98 0.30 -0.55 8.24 9.09 2evnA1 VAL 40 HA 0.09 -0.03 0.87 -0.75 4.13 4.31 2evnA1 VAL 40 HB 0.09 0.03 -0.02 -0.04 2.12 2.18 2evnA1 VAL 40 HG13 0.10 -0.00 -0.10 -0.04 0.97 0.93 2evnA1 VAL 40 HG23 0.07 0.08 -0.20 -0.04 0.95 0.86 2evnA1 HIS 41 H 0.11 0.06 0.02 -0.55 8.41 8.05 2evnA1 HIS 41 HA 0.05 -0.01 0.40 -0.75 4.63 4.31 2evnA1 HIS 41 HB2 0.05 -0.04 -0.25 -0.04 3.26 2.98 2evnA1 HIS 41 HB3 0.08 0.16 0.07 -0.04 3.20 3.48 2evnA1 HIS 41 HD2 -0.25 0.03 -0.36 -0.04 6.97 6.34 2evnA1 HIS 41 HE1 -0.13 -0.01 -0.03 -0.04 7.75 7.53 2evnA1 THR 42 H -0.01 0.06 0.19 -0.55 8.28 7.97 2evnA1 THR 42 HA 0.07 0.31 1.07 -0.75 4.39 5.08 2evnA1 THR 42 HB 0.07 -0.01 0.10 -0.04 4.32 4.44 2evnA1 THR 42 HG23 0.20 -0.04 0.16 -0.04 1.22 1.51 2evnA1 TYR 43 H -0.01 0.51 0.30 -0.55 8.29 8.55 2evnA1 TYR 43 HA -0.18 0.14 0.81 -0.75 4.56 4.58 2evnA1 TYR 43 HB2 -0.15 0.02 -0.20 -0.04 3.06 2.69 2evnA1 TYR 43 HB3 -0.39 0.02 0.03 -0.04 2.98 2.59 2evnA1 TYR 43 HD2 -0.23 0.04 -0.06 -0.04 7.15 6.86 2evnA1 TYR 43 HE2 -0.07 -0.03 -0.02 -0.04 6.85 6.69 2evnA1 VAL 44 H -0.58 0.30 0.14 -0.55 8.24 7.55 2evnA1 VAL 44 HA 0.02 0.05 0.59 -0.75 4.13 4.04 2evnA1 VAL 44 HB -0.05 -0.00 -0.21 -0.04 2.12 1.81 2evnA1 VAL 44 HG13 -0.15 0.03 -0.06 -0.04 0.97 0.75 2evnA1 VAL 44 HG23 0.00 0.01 -0.10 -0.04 0.95 0.82 2evnA1 PRO 45 HA 0.02 0.17 0.40 -0.51 4.44 4.52 2evnA1 PRO 45 HB2 0.12 -0.11 0.07 -0.04 2.28 2.32 2evnA1 PRO 45 HB3 0.16 0.15 0.08 -0.04 2.02 2.37 2evnA1 PRO 45 HG2 0.26 -0.05 -0.03 -0.04 2.03 2.16 2evnA1 PRO 45 HG3 0.25 0.08 -0.01 -0.04 2.03 2.30 2evnA1 PRO 45 HD2 0.09 0.07 0.12 -0.04 3.68 3.92 2evnA1 PRO 45 HD3 0.15 0.20 -0.24 -0.04 3.65 3.72 2evnA1 SER 46 H -0.25 0.20 0.15 -0.55 8.46 8.02 2evnA1 SER 46 HA -0.17 0.11 0.33 -0.75 4.49 4.01 2evnA1 SER 46 HB2 -0.30 0.07 0.02 -0.04 3.95 3.70 2evnA1 SER 46 HB3 -0.22 0.06 0.13 -0.04 3.93 3.86 2evnA1 PHE 47 H -0.43 0.03 -0.33 -0.55 8.34 7.05 2evnA1 PHE 47 HA -0.01 0.12 0.29 -0.75 4.62 4.27 2evnA1 PHE 47 HB2 0.00 -0.03 -0.04 -0.04 3.15 3.04 2evnA1 PHE 47 HB3 -0.00 0.07 0.02 -0.04 3.06 3.12 2evnA1 PHE 47 HD2 0.01 -0.00 -0.00 -0.04 7.28 7.25 2evnA1 PHE 47 HE2 0.02 0.04 0.01 -0.04 7.38 7.41 2evnA1 PHE 47 HZ 0.02 0.05 0.01 -0.04 7.32 7.35 2evnA1 LYS 48 H 0.07 0.29 -0.50 -0.55 8.42 7.72 2evnA1 LYS 48 HA 0.03 0.25 0.82 -0.75 4.32 4.66 2evnA1 LYS 48 HB2 0.05 -0.02 -0.02 -0.04 1.87 1.83 2evnA1 LYS 48 HB3 -0.00 -0.12 0.11 -0.04 1.79 1.74 2evnA1 LYS 48 HG2 0.02 0.08 -0.08 -0.04 1.46 1.44 2evnA1 LYS 48 HG3 0.10 -0.00 -0.57 -0.04 1.46 0.94 2evnA1 LYS 48 HD2 0.01 -0.05 -0.05 -0.04 1.69 1.56 2evnA1 LYS 48 HD3 0.01 0.09 -0.08 -0.04 1.68 1.66 2evnA1 LYS 48 HE2 0.13 -0.03 -0.12 -0.04 2.99 2.92 2evnA1 LYS 48 HE3 0.07 -0.06 -0.05 -0.04 2.99 2.91 2evnA1 ARG 49 H -0.04 0.36 -0.28 -0.55 8.46 7.95 2evnA1 ARG 49 HA -0.11 0.11 0.28 -0.75 4.34 3.87 2evnA1 ARG 49 HB2 -0.06 -0.05 0.15 -0.04 1.90 1.89 2evnA1 ARG 49 HB3 -0.09 0.02 0.01 -0.04 1.80 1.69 2evnA1 ARG 49 HG2 -0.11 0.06 0.07 -0.04 1.67 1.64 2evnA1 ARG 49 HG3 -0.10 0.04 0.09 -0.04 1.67 1.66 2evnA1 ARG 49 HD2 -0.14 -0.07 -0.07 -0.04 3.22 2.90 2evnA1 ARG 49 HD3 -0.14 -0.01 -0.01 -0.04 3.22 3.03 2evnA1 GLY 50 H -0.03 0.20 -0.08 -0.55 8.43 7.97 2evnA1 GLY 50 HA2 -0.00 0.16 0.73 -0.51 4.01 4.39 2evnA1 GLY 50 HA3 -0.01 0.09 0.33 -0.51 4.01 3.91 2evnA1 LEU 51 H -0.02 0.33 -0.72 -0.55 8.37 7.41 2evnA1 LEU 51 HA -0.01 0.28 0.71 -0.75 4.35 4.57 2evnA1 LEU 51 HB2 -0.02 -0.01 0.01 -0.04 1.64 1.58 2evnA1 LEU 51 HB3 -0.04 0.03 0.14 -0.04 1.64 1.73 2evnA1 LEU 51 HG 0.00 -0.08 -0.12 -0.04 1.64 1.40 2evnA1 LEU 51 HD13 0.01 0.01 0.06 -0.04 0.93 0.96 2evnA1 LEU 51 HD23 0.00 0.04 -0.00 -0.04 0.89 0.89 2evnA1 GLY 52 H -0.03 0.14 -0.27 -0.55 8.43 7.72 2evnA1 GLY 52 HA2 -0.12 0.03 0.30 -0.51 4.01 3.72 2evnA1 GLY 52 HA3 -0.03 0.32 0.63 -0.51 4.01 4.42 2evnA1 LEU 53 H -0.09 0.15 -0.64 -0.55 8.37 7.24 2evnA1 LEU 53 HA -0.18 0.11 0.22 -0.75 4.35 3.75 2evnA1 LEU 53 HB2 -0.09 0.09 0.03 -0.04 1.64 1.63 2evnA1 LEU 53 HB3 -0.04 0.06 0.06 -0.04 1.64 1.68 2evnA1 LEU 53 HG -0.02 -0.01 -0.02 -0.04 1.64 1.54 2evnA1 LEU 53 HD13 0.01 -0.02 -0.25 -0.04 0.93 0.63 2evnA1 LEU 53 HD23 -0.05 -0.01 -0.01 -0.04 0.89 0.78 2evnA1 ALA 54 H -0.03 0.19 -0.20 -0.55 8.40 7.81 2evnA1 ALA 54 HA 0.01 0.12 0.29 -0.75 4.34 4.00 2evnA1 ALA 54 HB3 0.04 0.03 -0.05 -0.04 1.41 1.39 2evnA1 SER 55 H -0.11 0.16 -0.27 -0.55 8.46 7.69 2evnA1 SER 55 HA -0.17 0.00 0.52 -0.75 4.49 4.08 2evnA1 SER 55 HB2 -0.92 0.21 0.09 -0.04 3.95 3.28 2evnA1 SER 55 HB3 -1.06 0.00 0.06 -0.04 3.93 2.89 2evnA1 HIS 56 H 0.08 0.45 -0.21 -0.55 8.41 8.18 2evnA1 HIS 56 HA 0.01 0.05 0.41 -0.75 4.63 4.34 2evnA1 HIS 56 HB2 -0.04 0.05 0.11 -0.04 3.26 3.35 2evnA1 HIS 56 HB3 -0.02 -0.01 -0.03 -0.04 3.20 3.10 2evnA1 HIS 56 HD2 -0.12 0.16 -0.12 -0.04 6.97 6.84 2evnA1 HIS 56 HE1 0.08 0.05 -0.03 -0.04 7.75 7.80 2evnA1 LEU 57 H 0.04 0.44 -0.35 -0.55 8.37 7.95 2evnA1 LEU 57 HA 0.01 0.06 0.44 -0.75 4.35 4.10 2evnA1 LEU 57 HB2 0.04 0.20 0.13 -0.04 1.64 1.97 2evnA1 LEU 57 HB3 0.12 -0.01 -0.05 -0.04 1.64 1.65 2evnA1 LEU 57 HG 0.04 0.24 -0.02 -0.04 1.64 1.86 2evnA1 LEU 57 HD13 0.06 -0.07 -0.16 -0.04 0.93 0.72 2evnA1 LEU 57 HD23 0.10 -0.01 -0.15 -0.04 0.89 0.78 2evnA1 CYS 58 H -0.05 0.32 -0.16 -0.55 8.50 8.06 2evnA1 CYS 58 HA -0.19 0.05 0.43 -0.75 4.58 4.11 2evnA1 CYS 58 HB2 -0.09 -0.04 0.12 -0.04 2.97 2.92 2evnA1 CYS 58 HB3 -0.09 0.19 0.15 -0.04 2.97 3.17 2evnA1 VAL 59 H -0.12 0.59 -0.18 -0.55 8.24 7.99 2evnA1 VAL 59 HA -0.18 0.02 0.40 -0.75 4.13 3.62 2evnA1 VAL 59 HB -0.11 0.08 0.12 -0.04 2.12 2.17 2evnA1 VAL 59 HG13 -0.21 -0.00 -0.09 -0.04 0.97 0.63 2evnA1 VAL 59 HG23 0.23 0.07 -0.05 -0.04 0.95 1.15 2evnA1 ALA 60 H -0.22 0.43 -0.43 -0.55 8.40 7.62 2evnA1 ALA 60 HA -0.36 0.03 0.39 -0.75 4.34 3.64 2evnA1 ALA 60 HB3 -0.62 0.06 0.06 -0.04 1.41 0.87 2evnA1 ALA 61 H -0.28 0.35 -0.36 -0.55 8.40 7.56 2evnA1 ALA 61 HA -0.03 0.08 0.46 -0.75 4.34 4.10 2evnA1 ALA 61 HB3 -0.24 0.03 -0.01 -0.04 1.41 1.16 2evnA1 PHE 62 H -0.52 0.34 -0.27 -0.55 8.34 7.34 2evnA1 PHE 62 HA -0.27 0.03 0.43 -0.75 4.62 4.06 2evnA1 PHE 62 HB2 -1.26 0.17 0.22 -0.04 3.15 2.24 2evnA1 PHE 62 HB3 -1.43 -0.00 -0.05 -0.04 3.06 1.54 2evnA1 PHE 62 HD2 -0.64 -0.02 -0.06 -0.04 7.28 6.52 2evnA1 PHE 62 HE2 -0.08 -0.03 -0.15 -0.04 7.38 7.07 2evnA1 PHE 62 HZ 0.01 -0.05 -0.13 -0.04 7.32 7.10 2evnA1 GLU 63 H -0.32 0.80 -0.04 -0.55 8.60 8.50 2evnA1 GLU 63 HA 0.03 -0.00 0.31 -0.75 4.29 3.87 2evnA1 GLU 63 HB2 -0.19 0.12 0.11 -0.04 2.09 2.08 2evnA1 GLU 63 HB3 -0.05 -0.02 -0.03 -0.04 1.99 1.84 2evnA1 GLU 63 HG2 -0.18 0.06 0.01 -0.04 2.34 2.19 2evnA1 GLU 63 HG3 -0.07 -0.03 -0.04 -0.04 2.34 2.16 2evnA1 HIS 64 H -0.10 0.26 -0.67 -0.55 8.41 7.36 2evnA1 HIS 64 HA -0.13 0.03 0.36 -0.75 4.63 4.14 2evnA1 HIS 64 HB2 -0.21 0.09 0.07 -0.04 3.26 3.18 2evnA1 HIS 64 HB3 -0.25 0.08 0.10 -0.04 3.20 3.09 2evnA1 HIS 64 HD2 -0.31 -0.01 -0.04 -0.04 6.97 6.57 2evnA1 HIS 64 HE1 -0.29 -0.02 -0.08 -0.04 7.75 7.33 2evnA1 ALA 65 H -0.04 0.57 -0.05 -0.55 8.40 8.33 2evnA1 ALA 65 HA -0.05 0.04 0.32 -0.75 4.34 3.90 2evnA1 ALA 65 HB3 -0.01 0.00 -0.05 -0.04 1.41 1.31 2evnA1 SER 66 H 0.07 0.70 0.02 -0.55 8.46 8.69 2evnA1 SER 66 HA 0.09 0.10 0.37 -0.75 4.49 4.28 2evnA1 SER 66 HB2 0.17 -0.03 -0.03 -0.04 3.95 4.01 2evnA1 SER 66 HB3 0.27 -0.03 0.05 -0.04 3.93 4.18 2evnA1 SER 67 H 0.03 0.37 -0.34 -0.55 8.46 7.97 2evnA1 SER 67 HA 0.02 0.02 0.36 -0.75 4.49 4.14 2evnA1 SER 67 HB2 0.02 0.02 0.13 -0.04 3.95 4.08 2evnA1 SER 67 HB3 -0.02 0.11 0.07 -0.04 3.93 4.05 2evnA1 HIS 68 H 0.03 0.29 -0.45 -0.55 8.41 7.74 2evnA1 HIS 68 HA -0.05 0.10 0.76 -0.75 4.63 4.68 2evnA1 HIS 68 HB2 -0.22 0.03 0.07 -0.04 3.26 3.10 2evnA1 HIS 68 HB3 -0.12 0.01 0.06 -0.04 3.20 3.11 2evnA1 HIS 68 HD2 -0.06 -0.01 0.01 -0.04 6.97 6.86 2evnA1 HIS 68 HE1 0.02 -0.03 0.02 -0.04 7.75 7.71 2evnA1 SER 69 H 0.01 0.31 -0.48 -0.55 8.46 7.76 2evnA1 SER 69 HA 0.01 0.06 0.31 -0.75 4.49 4.11 2evnA1 SER 69 HB2 -0.08 0.15 0.01 -0.04 3.95 3.98 2evnA1 SER 69 HB3 -0.03 -0.08 0.19 -0.04 3.93 3.96 2evnA1 ILE 70 H 0.04 0.66 -0.05 -0.55 8.25 8.35 2evnA1 ILE 70 HA 0.05 0.18 0.89 -0.75 4.18 4.54 2evnA1 ILE 70 HB 0.04 -0.17 0.01 -0.04 1.89 1.72 2evnA1 ILE 70 HG12 0.14 0.09 -0.11 -0.04 1.49 1.57 2evnA1 ILE 70 HG13 0.17 0.03 -0.34 -0.04 1.21 1.03 2evnA1 ILE 70 HG23 0.05 0.07 -0.13 -0.04 0.93 0.88 2evnA1 ILE 70 HD13 0.08 -0.03 -0.07 -0.04 0.88 0.81 2evnA1 SER 71 H 0.04 0.52 0.33 -0.55 8.46 8.81 2evnA1 SER 71 HA 0.05 0.22 0.91 -0.75 4.49 4.92 2evnA1 SER 71 HB2 0.03 -0.05 0.18 -0.04 3.95 4.06 2evnA1 SER 71 HB3 0.02 0.12 0.23 -0.04 3.93 4.25 2evnA1 ILE 72 H 0.04 0.87 0.19 -0.55 8.25 8.80 2evnA1 ILE 72 HA 0.02 0.09 0.92 -0.75 4.18 4.45 2evnA1 ILE 72 HB 0.19 -0.02 -0.18 -0.04 1.89 1.84 2evnA1 ILE 72 HG12 -0.02 0.02 -0.12 -0.04 1.49 1.32 2evnA1 ILE 72 HG13 0.08 0.08 -0.58 -0.04 1.21 0.75 2evnA1 ILE 72 HG23 -0.03 -0.00 -0.17 -0.04 0.93 0.69 2evnA1 ILE 72 HD13 0.05 -0.00 -0.19 -0.04 0.88 0.70 2evnA1 ILE 73 H 0.01 0.81 0.21 -0.55 8.25 8.73 2evnA1 ILE 73 HA -0.04 0.17 0.62 -0.75 4.18 4.17 2evnA1 ILE 73 HB 0.02 -0.07 0.03 -0.04 1.89 1.82 2evnA1 ILE 73 HG12 -0.06 0.03 -0.46 -0.04 1.49 0.96 2evnA1 ILE 73 HG13 -0.02 -0.05 -0.09 -0.04 1.21 1.01 2evnA1 ILE 73 HG23 0.06 -0.02 -0.17 -0.04 0.93 0.76 2evnA1 ILE 73 HD13 -0.39 0.03 0.11 -0.04 0.88 0.59 2evnA1 PRO 74 HA 0.01 0.12 0.80 -0.51 4.44 4.85 2evnA1 PRO 74 HB2 0.07 -0.13 -0.04 -0.04 2.28 2.15 2evnA1 PRO 74 HB3 -0.04 0.06 0.01 -0.04 2.02 2.01 2evnA1 PRO 74 HG2 0.17 0.09 0.03 -0.04 2.03 2.27 2evnA1 PRO 74 HG3 0.21 0.10 -0.06 -0.04 2.03 2.24 2evnA1 PRO 74 HD2 0.11 0.18 0.18 -0.04 3.68 4.11 2evnA1 PRO 74 HD3 0.06 0.20 0.08 -0.04 3.65 3.95 2evnA1 SER 75 H 0.05 0.71 0.38 -0.55 8.46 9.06 2evnA1 SER 75 HA 0.07 0.17 0.80 -0.75 4.49 4.78 2evnA1 SER 75 HB2 0.06 0.06 0.11 -0.04 3.95 4.15 2evnA1 SER 75 HB3 0.07 -0.02 0.22 -0.04 3.93 4.16 2evnA1 CYS 76 H 0.05 0.38 -0.01 -0.55 8.50 8.38 2evnA1 CYS 76 HA 0.08 0.07 0.63 -0.75 4.58 4.60 2evnA1 CYS 76 HB2 0.00 0.04 -0.03 -0.04 2.97 2.94 2evnA1 CYS 76 HB3 0.06 -0.02 0.13 -0.04 2.97 3.10 2evnA1 SER 77 H 0.08 0.27 -1.35 -0.55 8.46 6.92 2evnA1 SER 77 HA 0.09 -0.04 0.22 -0.75 4.49 4.01 2evnA1 SER 77 HB2 0.11 -0.10 0.16 -0.04 3.95 4.08 2evnA1 SER 77 HB3 0.12 0.41 0.23 -0.04 3.93 4.65 2evnA1 TYR 78 H 0.18 0.12 -0.72 -0.55 8.29 7.31 2evnA1 TYR 78 HA 0.03 0.10 0.67 -0.75 4.56 4.61 2evnA1 TYR 78 HB2 -0.01 0.05 0.10 -0.04 3.06 3.16 2evnA1 TYR 78 HB3 -0.02 -0.00 0.10 -0.04 2.98 3.02 2evnA1 TYR 78 HD2 -0.03 -0.00 0.02 -0.04 7.15 7.09 2evnA1 TYR 78 HE2 -0.07 -0.01 -0.09 -0.04 6.85 6.64 2evnA1 VAL 79 H -0.18 0.68 0.15 -0.55 8.24 8.34 2evnA1 VAL 79 HA -0.64 0.04 0.50 -0.75 4.13 3.27 2evnA1 VAL 79 HB -0.05 0.04 0.08 -0.04 2.12 2.14 2evnA1 VAL 79 HG13 0.03 0.01 -0.08 -0.04 0.97 0.88 2evnA1 VAL 79 HG23 -0.17 -0.00 0.04 -0.04 0.95 0.77 2evnA1 SER 80 H 0.02 0.14 -0.25 -0.55 8.46 7.82 2evnA1 SER 80 HA 0.18 0.08 0.12 -0.75 4.49 4.11 2evnA1 SER 80 HB2 0.12 0.03 0.01 -0.04 3.95 4.06 2evnA1 SER 80 HB3 0.16 0.17 -0.36 -0.04 3.93 3.86 2evnA1 ASP 81 H 0.04 0.55 -0.39 -0.55 8.40 8.06 2evnA1 ASP 81 HA 0.07 -0.19 0.40 -0.75 4.63 4.16 2evnA1 ASP 81 HB2 0.08 -0.02 0.17 -0.04 2.71 2.90 2evnA1 ASP 81 HB3 0.06 0.09 0.21 -0.04 2.70 3.02 2evnA1 THR 82 H 0.00 0.33 -0.07 -0.55 8.28 7.99 2evnA1 THR 82 HA 0.05 0.16 0.77 -0.75 4.39 4.62 2evnA1 THR 82 HB 0.05 -0.03 0.08 -0.04 4.32 4.39 2evnA1 THR 82 HG23 -0.05 0.09 0.13 -0.04 1.22 1.36 2evnA1 PHE 83 H 0.12 0.51 0.14 -0.55 8.34 8.56 2evnA1 PHE 83 HA 0.01 0.03 0.26 -0.75 4.62 4.17 2evnA1 PHE 83 HB2 -0.09 -0.09 0.19 -0.04 3.15 3.11 2evnA1 PHE 83 HB3 0.02 0.03 -0.04 -0.04 3.06 3.03 2evnA1 PHE 83 HD2 0.05 0.01 -0.06 -0.04 7.28 7.24 2evnA1 PHE 83 HE2 0.03 0.02 -0.09 -0.04 7.38 7.30 2evnA1 PHE 83 HZ 0.01 0.03 -0.07 -0.04 7.32 7.25 2evnA1 LEU 84 H 0.14 0.26 -0.19 -0.55 8.37 8.03 2evnA1 LEU 84 HA 0.03 0.09 0.28 -0.75 4.35 4.00 2evnA1 LEU 84 HB2 0.10 0.47 0.22 -0.04 1.64 2.39 2evnA1 LEU 84 HB3 0.05 0.15 0.04 -0.04 1.64 1.84 2evnA1 LEU 84 HG 0.26 -0.16 -0.10 -0.04 1.64 1.60 2evnA1 LEU 84 HD13 0.23 0.02 -0.15 -0.04 0.93 0.99 2evnA1 LEU 84 HD23 0.14 0.01 -0.04 -0.04 0.89 0.96 2evnA1 PRO 85 HA -0.04 0.05 0.48 -0.51 4.44 4.42 2evnA1 PRO 85 HB2 0.00 0.07 -0.05 -0.04 2.28 2.26 2evnA1 PRO 85 HB3 -0.01 -0.05 0.07 -0.04 2.02 1.99 2evnA1 PRO 85 HG2 0.03 0.21 0.16 -0.04 2.03 2.38 2evnA1 PRO 85 HG3 0.02 -0.11 0.06 -0.04 2.03 1.95 2evnA1 PRO 85 HD2 0.04 0.06 -0.84 -0.04 3.68 2.90 2evnA1 PRO 85 HD3 0.05 0.21 -0.01 -0.04 3.65 3.86 2evnA1 ARG 86 H -0.05 0.22 -0.54 -0.55 8.46 7.53 2evnA1 ARG 86 HA -0.07 0.01 0.52 -0.75 4.34 4.05 2evnA1 ARG 86 HB2 -0.19 0.18 0.24 -0.04 1.90 2.09 2evnA1 ARG 86 HB3 -0.14 -0.09 0.01 -0.04 1.80 1.54 2evnA1 ARG 86 HG2 0.01 -0.05 0.02 -0.04 1.67 1.62 2evnA1 ARG 86 HG3 0.03 0.20 0.04 -0.04 1.67 1.90 2evnA1 ARG 86 HD2 0.26 -0.07 -0.12 -0.04 3.22 3.25 2evnA1 ARG 86 HD3 0.17 -0.03 -0.02 -0.04 3.22 3.29 2evnA1 ASN 87 H -0.26 0.54 -0.06 -0.55 8.53 8.20 2evnA1 ASN 87 HA -0.22 0.21 0.77 -0.75 4.76 4.76 2evnA1 ASN 87 HB2 -0.27 -0.04 0.07 -0.04 2.88 2.59 2evnA1 ASN 87 HB3 -0.30 0.02 -0.08 -0.04 2.79 2.39 2evnA1 ASN 87 HD21 -0.57 0.43 0.14 -0.04 7.03 7.00 2evnA1 ASN 87 HD22 -0.55 -0.16 -0.15 -0.04 7.74 6.84 2evnA1 PRO 88 HA -0.17 0.18 0.41 -0.51 4.44 4.35 2evnA1 PRO 88 HB2 -0.16 -0.04 0.19 -0.04 2.28 2.23 2evnA1 PRO 88 HB3 -0.11 0.02 0.12 -0.04 2.02 2.01 2evnA1 PRO 88 HG2 -0.12 -0.03 0.03 -0.04 2.03 1.87 2evnA1 PRO 88 HG3 -0.11 0.17 -0.01 -0.04 2.03 2.05 2evnA1 PRO 88 HD2 -0.20 0.03 0.03 -0.04 3.68 3.49 2evnA1 PRO 88 HD3 -0.16 0.31 -0.26 -0.04 3.65 3.50 2evnA1 SER 89 H -0.74 0.53 -0.55 -0.55 8.46 7.16 2evnA1 SER 89 HA -0.55 0.15 0.35 -0.75 4.49 3.68 2evnA1 SER 89 HB2 -2.43 0.02 -0.04 -0.04 3.95 1.46 2evnA1 SER 89 HB3 -1.12 0.02 0.06 -0.04 3.93 2.85 2evnA1 TRP 90 H -0.53 0.16 -0.24 -0.55 7.97 6.82 2evnA1 TRP 90 HA -0.30 0.24 0.64 -0.75 4.62 4.45 2evnA1 TRP 90 HB2 -0.97 0.04 -0.02 -0.04 3.23 2.24 2evnA1 TRP 90 HB3 -1.31 -0.02 0.06 -0.04 3.23 1.92 2evnA1 TRP 90 HD1 -0.48 0.09 0.02 -0.04 7.22 6.81 2evnA1 TRP 90 HE1 -0.18 0.01 -0.02 -0.04 10.20 9.96 2evnA1 TRP 90 HE3 -0.21 0.07 -0.16 -0.04 7.59 7.25 2evnA1 TRP 90 HZ2 -0.07 -0.00 -0.05 -0.04 7.44 7.27 2evnA1 TRP 90 HZ3 -0.04 0.04 -0.17 -0.04 7.13 6.92 2evnA1 TRP 90 HH2 -0.04 0.02 -0.08 -0.04 7.19 7.05 2evnA1 LYS 91 H -0.17 0.19 -0.33 -0.55 8.42 7.56 2evnA1 LYS 91 HA -0.01 0.02 0.33 -0.75 4.32 3.92 2evnA1 LYS 91 HB2 -0.09 0.06 0.06 -0.04 1.87 1.86 2evnA1 LYS 91 HB3 -0.04 0.07 -0.00 -0.04 1.79 1.77 2evnA1 LYS 91 HG2 -0.04 -0.02 0.06 -0.04 1.46 1.42 2evnA1 LYS 91 HG3 -0.11 -0.03 0.02 -0.04 1.46 1.30 2evnA1 LYS 91 HD2 -0.09 0.06 0.06 -0.04 1.69 1.68 2evnA1 LYS 91 HD3 -0.05 -0.00 0.03 -0.04 1.68 1.62 2evnA1 LYS 91 HE2 -0.04 -0.06 -0.05 -0.04 2.99 2.79 2evnA1 LYS 91 HE3 -0.08 0.02 0.03 -0.04 2.99 2.92 2evnA1 PRO 92 HA -0.01 0.07 0.31 -0.51 4.44 4.30 2evnA1 PRO 92 HB2 -0.01 0.06 -0.05 -0.04 2.28 2.24 2evnA1 PRO 92 HB3 -0.03 -0.02 0.07 -0.04 2.02 2.00 2evnA1 PRO 92 HG2 -0.03 0.06 -0.07 -0.04 2.03 1.95 2evnA1 PRO 92 HG3 -0.08 0.03 0.01 -0.04 2.03 1.94 2evnA1 PRO 92 HD2 -0.12 -0.07 -0.25 -0.04 3.68 3.19 2evnA1 PRO 92 HD3 -0.09 0.11 0.02 -0.04 3.65 3.65 2evnA1 LEU 93 H 0.04 0.12 -1.06 -0.55 8.37 6.92 2evnA1 LEU 93 HA 0.06 0.20 0.82 -0.75 4.35 4.68 2evnA1 LEU 93 HB2 0.16 0.10 0.10 -0.04 1.64 1.96 2evnA1 LEU 93 HB3 0.16 -0.08 -0.00 -0.04 1.64 1.68 2evnA1 LEU 93 HG 0.13 -0.07 -0.13 -0.04 1.64 1.53 2evnA1 LEU 93 HD13 0.32 -0.03 0.01 -0.04 0.93 1.18 2evnA1 LEU 93 HD23 0.11 0.05 -0.11 -0.04 0.89 0.90 2evnA1 ILE 94 H 0.06 0.26 0.02 -0.55 8.25 8.05 2evnA1 ILE 94 HA -0.02 0.40 0.85 -0.75 4.18 4.66 2evnA1 ILE 94 HB 0.02 -0.19 0.16 -0.04 1.89 1.84 2evnA1 ILE 94 HG12 0.11 0.21 -0.10 -0.04 1.49 1.67 2evnA1 ILE 94 HG13 0.09 0.01 -0.36 -0.04 1.21 0.91 2evnA1 ILE 94 HG23 0.26 -0.03 -0.24 -0.04 0.93 0.88 2evnA1 ILE 94 HD13 0.19 0.02 -0.22 -0.04 0.88 0.83 2evnA1 HIS 95 H -0.11 0.06 0.12 -0.55 8.41 7.93 2evnA1 HIS 95 HA -0.01 0.08 0.64 -0.75 4.63 4.59 2evnA1 HIS 95 HB2 0.03 -0.09 0.07 -0.04 3.26 3.23 2evnA1 HIS 95 HB3 -0.08 0.13 -0.13 -0.04 3.20 3.07 2evnA1 HIS 95 HD2 0.16 0.08 0.05 -0.04 6.97 7.21 2evnA1 HIS 95 HE1 0.07 -0.04 -0.00 -0.04 7.75 7.73 2evnA1 SER 96 H 0.16 0.08 -0.11 -0.55 8.46 8.04 2evnA1 SER 96 HA 0.03 0.02 0.25 -0.75 4.49 4.04 2evnA1 SER 96 HB2 0.01 0.41 0.21 -0.04 3.95 4.54 2evnA1 SER 96 HB3 0.01 0.01 -0.06 -0.04 3.93 3.86 2evnA1 GLU 97 H 0.08 0.25 -0.11 -0.55 8.60 8.26 2evnA1 GLU 97 HA 0.09 0.29 0.73 -0.75 4.29 4.65 2evnA1 GLU 97 HB2 0.03 0.11 -0.17 -0.04 2.09 2.02 2evnA1 GLU 97 HB3 0.05 -0.10 0.00 -0.04 1.99 1.90 2evnA1 GLU 97 HG2 0.08 -0.72 0.16 -0.04 2.34 1.81 2evnA1 GLU 97 HG3 0.05 0.29 0.15 -0.04 2.34 2.79 2evnA1 VAL 98 H 0.10 0.22 -0.05 -0.55 8.24 7.97 2evnA1 VAL 98 HA 0.15 0.01 0.36 -0.75 4.13 3.89 2evnA1 VAL 98 HB 0.10 0.04 0.13 -0.04 2.12 2.35 2evnA1 VAL 98 HG13 0.11 -0.01 0.09 -0.04 0.97 1.12 2evnA1 VAL 98 HG23 0.12 -0.00 -0.07 -0.04 0.95 0.95 2evnA1 PHE 99 H 0.16 -0.15 -0.17 -0.55 8.34 7.63 2evnA1 PHE 99 HA 0.06 0.15 0.51 -0.75 4.62 4.59 2evnA1 PHE 99 HB2 0.04 0.14 -0.20 -0.04 3.15 3.09 2evnA1 PHE 99 HB3 0.01 -0.08 -0.10 -0.04 3.06 2.84 2evnA1 PHE 99 HD2 -0.04 0.00 -0.04 -0.04 7.28 7.17 2evnA1 PHE 99 HE2 -0.07 0.00 -0.04 -0.04 7.38 7.23 2evnA1 PHE 99 HZ -0.06 0.01 -0.04 -0.04 7.32 7.19 2evnA1 LYS 100 H 0.09 -0.15 0.08 -0.55 8.42 7.89 2evnA1 LYS 100 HA -0.17 0.18 0.34 -0.75 4.32 3.91 2evnA1 LYS 100 HB2 -0.01 -0.01 0.13 -0.04 1.87 1.93 2evnA1 LYS 100 HB3 0.04 0.06 0.10 -0.04 1.79 1.94 2evnA1 LYS 100 HG2 0.04 0.09 0.03 -0.04 1.46 1.58 2evnA1 LYS 100 HG3 0.07 -0.24 0.11 -0.04 1.46 1.35 2evnA1 LYS 100 HD2 0.03 -0.04 -0.06 -0.04 1.69 1.59 2evnA1 LYS 100 HD3 0.00 0.06 -0.53 -0.04 1.68 1.17 2evnA1 LYS 100 HE2 -0.00 -0.00 -0.07 -0.04 2.99 2.87 2evnA1 LYS 100 HE3 0.01 0.02 -0.02 -0.04 2.99 2.96 2evnA1 SER 101 H -0.07 0.13 0.15 -0.55 8.46 8.12 2evnA1 SER 101 HA -0.05 0.02 0.30 -0.75 4.49 4.01 2evnA1 SER 101 HB2 -0.02 0.14 0.12 -0.04 3.95 4.14 2evnA1 SER 101 HB3 -0.03 0.06 0.18 -0.04 3.93 4.10 2evnA1 SER 102 H -0.17 0.10 -0.04 -0.55 8.46 7.81 2evnA1 SER 102 HA -0.09 0.17 0.57 -0.75 4.49 4.39 2evnA1 SER 102 HB2 -0.09 0.16 -0.36 -0.04 3.95 3.61 2evnA1 SER 102 HB3 -0.50 0.21 -0.13 -0.04 3.93 3.47 2evnA1 ILE 103 H -0.12 0.17 0.04 -0.55 8.25 7.79 2evnA1 ILE 103 HA -0.10 0.18 0.60 -0.75 4.18 4.10 2evnA1 ILE 103 HB -0.03 0.01 0.07 -0.04 1.89 1.89 2evnA1 ILE 103 HG12 -0.03 0.02 0.09 -0.04 1.49 1.53 2evnA1 ILE 103 HG13 -0.04 0.01 0.06 -0.04 1.21 1.19 2evnA1 ILE 103 HG23 -0.03 0.01 -0.03 -0.04 0.93 0.84 2evnA1 ILE 103 HD13 0.01 0.01 0.02 -0.04 0.88 0.87