============================================================================= 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 2.909 -11.008 -1.724 -99.200 -91.000 TRP6 10 1.020 1.729 -12.751 -2.784 -99.200 -91.000 PHE 17 1.000 2.302 -6.329 -1.988 -99.200 -91.000 HIS 22 0.900 14.760 -7.280 0.912 -99.200 -91.000 PHE 25 1.000 8.412 -3.201 6.945 -99.200 -91.000 TYR 28 0.840 -1.111 -8.379 1.784 -99.200 -91.000 HIS 41 0.900 4.932 -0.620 9.595 -99.200 -91.000 TYR 43 0.840 9.419 3.058 9.002 -99.200 -91.000 PHE 47 1.000 19.309 5.725 3.042 -99.200 -91.000 HIS 56 0.900 5.271 4.618 -6.633 -99.200 -91.000 PHE 62 1.000 -4.744 1.535 -2.853 -99.200 -91.000 HIS 64 0.900 -2.524 -9.438 -4.128 -99.200 -91.000 HIS 68 0.900 -8.204 -12.784 -6.664 -99.200 -91.000 TYR 78 0.840 2.121 8.612 4.304 -99.200 -91.000 PHE 83 1.000 1.173 9.649 -0.882 -99.200 -91.000 TRP 90 1.040 -5.292 3.433 -6.400 -99.200 -91.000 TRP6 90 1.020 -4.713 1.836 -8.040 -99.200 -91.000 HIS 95 0.900 -13.127 3.415 4.580 -99.200 -91.000 PHE 99 1.000 -12.764 11.710 6.973 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2evnA7 MET 1 HA 0.02 0.03 0.22 -0.75 4.52 4.03 2evnA7 MET 1 HB2 0.01 -0.04 0.02 -0.04 2.15 2.10 2evnA7 MET 1 HB3 0.01 0.03 -0.02 -0.04 2.03 2.01 2evnA7 MET 1 HG2 0.01 -0.02 0.05 -0.04 2.63 2.63 2evnA7 MET 1 HG3 0.01 0.01 0.02 -0.04 2.56 2.56 2evnA7 MET 1 HE3 0.02 0.00 0.02 -0.04 2.10 2.10 2evnA7 ALA 2 H 0.00 0.21 0.05 -0.55 8.40 8.11 2evnA7 ALA 2 HA 0.01 0.18 0.72 -0.75 4.34 4.49 2evnA7 ALA 2 HB3 0.00 -0.00 0.05 -0.04 1.41 1.41 2evnA7 THR 3 H 0.00 0.11 -0.44 -0.55 8.28 7.40 2evnA7 THR 3 HA -0.01 -0.00 0.26 -0.75 4.39 3.89 2evnA7 THR 3 HB 0.00 0.19 0.17 -0.04 4.32 4.65 2evnA7 THR 3 HG23 0.01 -0.02 -0.08 -0.04 1.22 1.09 2evnA7 GLU 4 H -0.03 0.05 0.00 -0.55 8.60 8.08 2evnA7 GLU 4 HA -0.03 0.19 0.58 -0.75 4.29 4.28 2evnA7 GLU 4 HB2 -0.02 -0.04 0.04 -0.04 2.09 2.03 2evnA7 GLU 4 HB3 -0.04 -0.06 0.08 -0.04 1.99 1.92 2evnA7 GLU 4 HG2 -0.02 -0.06 -0.06 -0.04 2.34 2.16 2evnA7 GLU 4 HG3 -0.03 0.10 -0.23 -0.04 2.34 2.13 2evnA7 PRO 5 HA -0.08 0.06 0.43 -0.51 4.44 4.34 2evnA7 PRO 5 HB2 -0.03 0.07 0.07 -0.04 2.28 2.34 2evnA7 PRO 5 HB3 -0.03 0.02 0.10 -0.04 2.02 2.07 2evnA7 PRO 5 HG2 -0.02 -0.02 0.16 -0.04 2.03 2.10 2evnA7 PRO 5 HG3 -0.02 0.04 0.12 -0.04 2.03 2.12 2evnA7 PRO 5 HD2 -0.02 -0.00 0.22 -0.04 3.68 3.83 2evnA7 PRO 5 HD3 -0.02 0.39 0.31 -0.04 3.65 4.28 2evnA7 PRO 6 HA -0.05 0.11 0.52 -0.51 4.44 4.51 2evnA7 PRO 6 HB2 -0.07 -0.06 -0.04 -0.04 2.28 2.07 2evnA7 PRO 6 HB3 -0.07 -0.04 0.10 -0.04 2.02 1.97 2evnA7 PRO 6 HG2 -0.19 -0.02 0.01 -0.04 2.03 1.78 2evnA7 PRO 6 HG3 -0.16 0.11 0.04 -0.04 2.03 1.98 2evnA7 PRO 6 HD2 -0.12 0.05 0.12 -0.04 3.68 3.69 2evnA7 PRO 6 HD3 -0.17 0.35 0.34 -0.04 3.65 4.13 2evnA7 LYS 7 H -0.04 0.00 0.06 -0.55 8.42 7.89 2evnA7 LYS 7 HA -0.02 0.00 0.91 -0.75 4.32 4.46 2evnA7 LYS 7 HB2 -0.01 0.08 -0.06 -0.04 1.87 1.84 2evnA7 LYS 7 HB3 -0.02 -0.11 0.24 -0.04 1.79 1.85 2evnA7 LYS 7 HG2 0.01 0.00 -0.01 -0.04 1.46 1.43 2evnA7 LYS 7 HG3 0.01 -0.00 -0.19 -0.04 1.46 1.24 2evnA7 LYS 7 HD2 0.00 0.03 -0.03 -0.04 1.69 1.65 2evnA7 LYS 7 HD3 0.02 -0.01 -0.04 -0.04 1.68 1.61 2evnA7 LYS 7 HE2 0.02 -0.01 -0.09 -0.04 2.99 2.87 2evnA7 LYS 7 HE3 -0.00 0.00 0.20 -0.04 2.99 3.14 2evnA7 ILE 8 H -0.02 0.28 -0.13 -0.55 8.25 7.83 2evnA7 ILE 8 HA 0.00 0.09 0.57 -0.75 4.18 4.09 2evnA7 ILE 8 HB -0.05 0.06 0.02 -0.04 1.89 1.88 2evnA7 ILE 8 HG12 -0.05 -0.00 -0.17 -0.04 1.49 1.22 2evnA7 ILE 8 HG13 -0.06 0.09 -0.15 -0.04 1.21 1.04 2evnA7 ILE 8 HG23 0.06 -0.01 -0.35 -0.04 0.93 0.60 2evnA7 ILE 8 HD13 -0.02 -0.03 -0.20 -0.04 0.88 0.58 2evnA7 VAL 9 H 0.03 0.94 0.27 -0.55 8.24 8.92 2evnA7 VAL 9 HA 0.14 0.09 0.59 -0.75 4.13 4.19 2evnA7 VAL 9 HB 0.02 0.02 0.14 -0.04 2.12 2.27 2evnA7 VAL 9 HG13 0.08 0.01 -0.14 -0.04 0.97 0.87 2evnA7 VAL 9 HG23 0.01 0.04 -0.10 -0.04 0.95 0.86 2evnA7 TRP 10 H 0.36 0.20 0.18 -0.55 7.97 8.16 2evnA7 TRP 10 HA 0.16 0.15 0.76 -0.75 4.62 4.94 2evnA7 TRP 10 HB2 0.35 0.05 0.07 -0.04 3.23 3.65 2evnA7 TRP 10 HB3 0.10 -0.02 0.19 -0.04 3.23 3.45 2evnA7 TRP 10 HD1 -0.45 0.35 -0.14 -0.04 7.22 6.94 2evnA7 TRP 10 HE1 -0.13 -0.02 -0.19 -0.04 10.20 9.82 2evnA7 TRP 10 HE3 0.07 0.00 0.00 -0.04 7.59 7.62 2evnA7 TRP 10 HZ2 0.04 0.04 -0.04 -0.04 7.44 7.45 2evnA7 TRP 10 HZ3 0.07 0.02 -0.01 -0.04 7.13 7.17 2evnA7 TRP 10 HH2 0.08 0.04 -0.02 -0.04 7.19 7.24 2evnA7 ASN 11 H 0.10 0.77 0.38 -0.55 8.53 9.24 2evnA7 ASN 11 HA -0.25 0.14 0.93 -0.75 4.76 4.83 2evnA7 ASN 11 HB2 -0.04 0.09 0.04 -0.04 2.88 2.92 2evnA7 ASN 11 HB3 -0.11 -0.02 0.17 -0.04 2.79 2.79 2evnA7 ASN 11 HD21 -0.05 0.05 -0.02 -0.04 7.03 6.97 2evnA7 ASN 11 HD22 -0.09 0.02 -0.03 -0.04 7.74 7.60 2evnA7 GLU 12 H -0.77 0.36 0.04 -0.55 8.60 7.69 2evnA7 GLU 12 HA -0.84 0.09 0.33 -0.75 4.29 3.11 2evnA7 GLU 12 HB2 -0.64 0.06 0.05 -0.04 2.09 1.52 2evnA7 GLU 12 HB3 -1.99 0.06 0.07 -0.04 1.99 0.09 2evnA7 GLU 12 HG2 -0.55 -0.02 0.15 -0.04 2.34 1.87 2evnA7 GLU 12 HG3 -0.37 0.01 -0.03 -0.04 2.34 1.91 2evnA7 GLY 13 H -0.30 0.07 -0.22 -0.55 8.43 7.43 2evnA7 GLY 13 HA2 -0.16 0.15 0.40 -0.51 4.01 3.88 2evnA7 GLY 13 HA3 -0.16 0.03 0.27 -0.51 4.01 3.64 2evnA7 LYS 14 H -0.21 0.14 -0.43 -0.55 8.42 7.36 2evnA7 LYS 14 HA -0.14 0.21 0.83 -0.75 4.32 4.46 2evnA7 LYS 14 HB2 -0.16 -0.01 0.01 -0.04 1.87 1.68 2evnA7 LYS 14 HB3 -0.15 0.02 0.02 -0.04 1.79 1.64 2evnA7 LYS 14 HG2 -0.14 -0.00 -0.05 -0.04 1.46 1.22 2evnA7 LYS 14 HG3 -0.12 0.05 -0.03 -0.04 1.46 1.32 2evnA7 LYS 14 HD2 -0.12 0.04 -0.62 -0.04 1.69 0.95 2evnA7 LYS 14 HD3 -0.13 -0.08 -0.13 -0.04 1.68 1.29 2evnA7 LYS 14 HE2 -0.10 0.01 -0.06 -0.04 2.99 2.80 2evnA7 LYS 14 HE3 -0.09 0.04 -0.08 -0.04 2.99 2.81 2evnA7 ARG 15 H -0.23 0.07 -0.33 -0.55 8.46 7.42 2evnA7 ARG 15 HA -0.30 -0.02 0.32 -0.75 4.34 3.59 2evnA7 ARG 15 HB2 -0.35 0.22 0.20 -0.04 1.90 1.92 2evnA7 ARG 15 HB3 -0.93 -0.06 0.19 -0.04 1.80 0.96 2evnA7 ARG 15 HG2 -0.16 0.03 -0.19 -0.04 1.67 1.31 2evnA7 ARG 15 HG3 -0.15 -0.07 0.02 -0.04 1.67 1.44 2evnA7 ARG 15 HD2 -0.04 -0.08 0.02 -0.04 3.22 3.07 2evnA7 ARG 15 HD3 -0.03 0.16 0.11 -0.04 3.22 3.42 2evnA7 ARG 16 H -0.16 0.42 0.06 -0.55 8.46 8.23 2evnA7 ARG 16 HA -0.16 0.17 0.83 -0.75 4.34 4.43 2evnA7 ARG 16 HB2 0.06 0.16 -0.01 -0.04 1.90 2.07 2evnA7 ARG 16 HB3 -0.10 0.13 -0.35 -0.04 1.80 1.43 2evnA7 ARG 16 HG2 -0.13 -0.08 -0.15 -0.04 1.67 1.27 2evnA7 ARG 16 HG3 -0.02 -0.09 -0.35 -0.04 1.67 1.16 2evnA7 ARG 16 HD2 -0.19 -0.05 -0.11 -0.04 3.22 2.82 2evnA7 ARG 16 HD3 -0.16 -0.01 -0.21 -0.04 3.22 2.80 2evnA7 PHE 17 H 0.12 0.78 0.33 -0.55 8.34 9.01 2evnA7 PHE 17 HA 0.21 0.20 0.94 -0.75 4.62 5.21 2evnA7 PHE 17 HB2 0.05 -0.06 0.10 -0.04 3.15 3.21 2evnA7 PHE 17 HB3 0.05 -0.01 -0.19 -0.04 3.06 2.87 2evnA7 PHE 17 HD2 0.06 0.00 -0.16 -0.04 7.28 7.14 2evnA7 PHE 17 HE2 -0.62 -0.02 -0.17 -0.04 7.38 6.52 2evnA7 PHE 17 HZ -0.90 0.03 -0.15 -0.04 7.32 6.26 2evnA7 GLU 18 H 0.18 0.96 0.28 -0.55 8.60 9.48 2evnA7 GLU 18 HA 0.17 0.15 1.14 -0.75 4.29 5.00 2evnA7 GLU 18 HB2 0.05 -0.04 -0.03 -0.04 2.09 2.04 2evnA7 GLU 18 HB3 -0.04 0.02 0.16 -0.04 1.99 2.08 2evnA7 GLU 18 HG2 -0.02 -0.08 0.02 -0.04 2.34 2.23 2evnA7 GLU 18 HG3 0.17 0.02 -0.09 -0.04 2.34 2.41 2evnA7 THR 19 H 0.06 0.68 0.35 -0.55 8.28 8.81 2evnA7 THR 19 HA -0.03 0.10 0.35 -0.75 4.39 4.06 2evnA7 THR 19 HB 0.02 0.12 0.09 -0.04 4.32 4.50 2evnA7 THR 19 HG23 0.01 -0.07 0.06 -0.04 1.22 1.17 2evnA7 GLU 20 H -0.05 0.02 0.19 -0.55 8.60 8.21 2evnA7 GLU 20 HA -0.09 0.19 0.39 -0.75 4.29 4.02 2evnA7 GLU 20 HB2 -0.01 0.07 0.17 -0.04 2.09 2.29 2evnA7 GLU 20 HB3 -0.03 -0.06 0.26 -0.04 1.99 2.12 2evnA7 GLU 20 HG2 -0.02 0.03 -0.23 -0.04 2.34 2.08 2evnA7 GLU 20 HG3 -0.02 0.08 0.01 -0.04 2.34 2.36 2evnA7 ASP 21 H -0.05 -0.14 -0.95 -0.55 8.40 6.70 2evnA7 ASP 21 HA 0.07 0.29 0.71 -0.75 4.63 4.94 2evnA7 ASP 21 HB2 -0.02 0.10 0.03 -0.04 2.71 2.78 2evnA7 ASP 21 HB3 0.00 -0.06 0.03 -0.04 2.70 2.63 2evnA7 HIS 22 H -0.08 0.23 -0.13 -0.55 8.41 7.89 2evnA7 HIS 22 HA 0.09 0.08 0.25 -0.75 4.63 4.29 2evnA7 HIS 22 HB2 0.03 0.20 -0.15 -0.04 3.26 3.30 2evnA7 HIS 22 HB3 0.02 -0.03 0.09 -0.04 3.20 3.24 2evnA7 HIS 22 HD2 0.01 0.09 -0.38 -0.04 6.97 6.64 2evnA7 HIS 22 HE1 0.00 -0.04 -0.04 -0.04 7.75 7.63 2evnA7 GLU 23 H 0.14 -0.12 -0.87 -0.55 8.60 7.20 2evnA7 GLU 23 HA 0.27 0.25 0.78 -0.75 4.29 4.84 2evnA7 GLU 23 HB2 0.13 -0.13 -0.02 -0.04 2.09 2.03 2evnA7 GLU 23 HB3 0.18 -0.02 0.02 -0.04 1.99 2.13 2evnA7 GLU 23 HG2 0.12 0.29 -0.06 -0.04 2.34 2.65 2evnA7 GLU 23 HG3 0.12 -0.06 -0.00 -0.04 2.34 2.35 2evnA7 ALA 24 H 0.12 -0.13 -0.01 -0.55 8.40 7.83 2evnA7 ALA 24 HA -0.06 0.27 0.75 -0.75 4.34 4.55 2evnA7 ALA 24 HB3 -0.00 -0.03 0.17 -0.04 1.41 1.51 2evnA7 PHE 25 H -0.37 0.41 0.26 -0.55 8.34 8.08 2evnA7 PHE 25 HA 0.04 0.15 0.88 -0.75 4.62 4.94 2evnA7 PHE 25 HB2 0.01 0.07 -0.08 -0.04 3.15 3.10 2evnA7 PHE 25 HB3 0.02 -0.02 -0.21 -0.04 3.06 2.81 2evnA7 PHE 25 HD2 -0.02 -0.00 -0.53 -0.04 7.28 6.68 2evnA7 PHE 25 HE2 -0.02 0.02 -0.08 -0.04 7.38 7.26 2evnA7 PHE 25 HZ 0.05 -0.03 -0.06 -0.04 7.32 7.24 2evnA7 ILE 26 H 0.24 0.75 0.39 -0.55 8.25 9.08 2evnA7 ILE 26 HA 0.03 0.41 1.12 -0.75 4.18 4.99 2evnA7 ILE 26 HB 0.15 -0.10 0.02 -0.04 1.89 1.92 2evnA7 ILE 26 HG12 0.03 -0.01 0.13 -0.04 1.49 1.59 2evnA7 ILE 26 HG13 0.02 -0.15 -0.40 -0.04 1.21 0.64 2evnA7 ILE 26 HG23 0.32 0.04 -0.21 -0.04 0.93 1.04 2evnA7 ILE 26 HD13 0.06 0.03 -0.23 -0.04 0.88 0.69 2evnA7 GLU 27 H 0.12 0.55 0.32 -0.55 8.60 9.04 2evnA7 GLU 27 HA 0.03 0.16 1.09 -0.75 4.29 4.82 2evnA7 GLU 27 HB2 0.19 -0.10 0.06 -0.04 2.09 2.19 2evnA7 GLU 27 HB3 0.15 0.20 0.22 -0.04 1.99 2.51 2evnA7 GLU 27 HG2 -0.01 0.03 0.13 -0.04 2.34 2.45 2evnA7 GLU 27 HG3 -0.05 0.16 0.14 -0.04 2.34 2.54 2evnA7 TYR 28 H -0.23 0.76 0.49 -0.55 8.29 8.75 2evnA7 TYR 28 HA 0.01 0.14 0.70 -0.75 4.56 4.65 2evnA7 TYR 28 HB2 -0.01 -0.10 -0.13 -0.04 3.06 2.78 2evnA7 TYR 28 HB3 -0.03 -0.02 -0.20 -0.04 2.98 2.70 2evnA7 TYR 28 HD2 -0.13 -0.08 -0.37 -0.04 7.15 6.53 2evnA7 TYR 28 HE2 -0.43 -0.04 -0.27 -0.04 6.85 6.07 2evnA7 LYS 29 H 0.22 0.38 0.27 -0.55 8.42 8.74 2evnA7 LYS 29 HA 0.04 0.11 0.50 -0.75 4.32 4.21 2evnA7 LYS 29 HB2 0.03 0.01 0.01 -0.04 1.87 1.88 2evnA7 LYS 29 HB3 -0.01 0.16 0.08 -0.04 1.79 1.98 2evnA7 LYS 29 HG2 0.06 -0.10 0.11 -0.04 1.46 1.50 2evnA7 LYS 29 HG3 0.03 -0.00 -0.03 -0.04 1.46 1.42 2evnA7 LYS 29 HD2 0.07 0.06 -0.05 -0.04 1.69 1.74 2evnA7 LYS 29 HD3 0.05 -0.06 -0.04 -0.04 1.68 1.59 2evnA7 LYS 29 HE2 -0.01 0.21 -0.26 -0.04 2.99 2.89 2evnA7 LYS 29 HE3 0.03 -0.03 -0.14 -0.04 2.99 2.81 2evnA7 MET 30 H 0.15 0.20 0.08 -0.55 8.47 8.36 2evnA7 MET 30 HA 0.11 0.19 0.75 -0.75 4.52 4.81 2evnA7 MET 30 HB2 0.11 0.02 0.12 -0.04 2.15 2.36 2evnA7 MET 30 HB3 0.08 0.00 -0.07 -0.04 2.03 2.00 2evnA7 MET 30 HG2 0.13 0.00 -0.15 -0.04 2.63 2.58 2evnA7 MET 30 HG3 0.34 -0.06 -0.03 -0.04 2.56 2.77 2evnA7 MET 30 HE3 0.14 0.00 0.01 -0.04 2.10 2.21 2evnA7 ARG 31 H 0.06 1.09 0.50 -0.55 8.46 9.56 2evnA7 ARG 31 HA 0.04 0.11 0.59 -0.75 4.34 4.34 2evnA7 ARG 31 HB2 0.05 0.09 0.12 -0.04 1.90 2.12 2evnA7 ARG 31 HB3 0.04 -0.06 0.10 -0.04 1.80 1.84 2evnA7 ARG 31 HG2 0.04 -0.02 -0.01 -0.04 1.67 1.64 2evnA7 ARG 31 HG3 0.05 0.10 -0.09 -0.04 1.67 1.69 2evnA7 ARG 31 HD2 0.04 -0.01 -0.00 -0.04 3.22 3.21 2evnA7 ARG 31 HD3 0.04 0.01 -0.01 -0.04 3.22 3.22 2evnA7 ASN 32 H 0.03 0.19 0.18 -0.55 8.53 8.39 2evnA7 ASN 32 HA 0.03 0.09 0.38 -0.75 4.76 4.51 2evnA7 ASN 32 HB2 0.04 0.01 -0.10 -0.04 2.88 2.79 2evnA7 ASN 32 HB3 0.04 0.02 0.21 -0.04 2.79 3.01 2evnA7 ASN 32 HD21 0.03 0.00 0.02 -0.04 7.03 7.05 2evnA7 ASN 32 HD22 0.03 0.04 0.03 -0.04 7.74 7.80 2evnA7 ASN 33 H 0.03 0.08 -0.07 -0.55 8.53 8.02 2evnA7 ASN 33 HA 0.03 0.02 0.28 -0.75 4.76 4.34 2evnA7 ASN 33 HB2 0.03 -0.08 -0.14 -0.04 2.88 2.65 2evnA7 ASN 33 HB3 0.03 0.28 0.17 -0.04 2.79 3.23 2evnA7 ASN 33 HD21 0.03 0.04 -0.05 -0.04 7.03 7.01 2evnA7 ASN 33 HD22 0.03 -0.02 -0.02 -0.04 7.74 7.70 2evnA7 GLY 34 H 0.04 0.07 -1.38 -0.55 8.43 6.61 2evnA7 GLY 34 HA2 0.06 -0.11 0.01 -0.51 4.01 3.46 2evnA7 GLY 34 HA3 0.05 0.20 0.78 -0.51 4.01 4.53 2evnA7 LYS 35 H 0.04 0.33 0.17 -0.55 8.42 8.41 2evnA7 LYS 35 HA 0.04 0.25 0.94 -0.75 4.32 4.80 2evnA7 LYS 35 HB2 0.04 -0.05 0.15 -0.04 1.87 1.96 2evnA7 LYS 35 HB3 0.04 -0.02 0.11 -0.04 1.79 1.88 2evnA7 LYS 35 HG2 0.04 0.13 -0.03 -0.04 1.46 1.55 2evnA7 LYS 35 HG3 0.03 -0.06 0.05 -0.04 1.46 1.44 2evnA7 LYS 35 HD2 0.04 -0.01 0.05 -0.04 1.69 1.74 2evnA7 LYS 35 HD3 0.05 0.15 -0.07 -0.04 1.68 1.77 2evnA7 LYS 35 HE2 0.04 -0.01 -0.11 -0.04 2.99 2.87 2evnA7 LYS 35 HE3 0.03 -0.06 -0.01 -0.04 2.99 2.91 2evnA7 VAL 36 H 0.04 0.34 0.16 -0.55 8.24 8.23 2evnA7 VAL 36 HA 0.04 0.41 0.81 -0.75 4.13 4.64 2evnA7 VAL 36 HB 0.04 -0.14 -0.01 -0.04 2.12 1.98 2evnA7 VAL 36 HG13 0.03 -0.02 -0.42 -0.04 0.97 0.53 2evnA7 VAL 36 HG23 0.04 0.01 -0.22 -0.04 0.95 0.74 2evnA7 MET 37 H 0.03 1.02 0.34 -0.55 8.47 9.30 2evnA7 MET 37 HA 0.07 0.11 0.81 -0.75 4.52 4.76 2evnA7 MET 37 HB2 -0.04 0.06 0.09 -0.04 2.15 2.22 2evnA7 MET 37 HB3 -0.10 -0.05 -0.15 -0.04 2.03 1.68 2evnA7 MET 37 HG2 0.02 -0.05 -0.22 -0.04 2.63 2.34 2evnA7 MET 37 HG3 -0.03 0.13 -0.16 -0.04 2.56 2.46 2evnA7 MET 37 HE3 -0.14 -0.03 -0.07 -0.04 2.10 1.81 2evnA7 ASP 38 H 0.10 0.81 0.32 -0.55 8.40 9.09 2evnA7 ASP 38 HA 0.03 0.27 0.97 -0.75 4.63 5.15 2evnA7 ASP 38 HB2 0.05 0.02 0.15 -0.04 2.71 2.90 2evnA7 ASP 38 HB3 0.07 -0.06 0.26 -0.04 2.70 2.92 2evnA7 LEU 39 H 0.01 0.46 0.18 -0.55 8.37 8.46 2evnA7 LEU 39 HA 0.10 0.24 0.74 -0.75 4.35 4.67 2evnA7 LEU 39 HB2 -0.09 -0.12 0.16 -0.04 1.64 1.56 2evnA7 LEU 39 HB3 -0.06 -0.05 0.02 -0.04 1.64 1.51 2evnA7 LEU 39 HG -0.12 0.06 -0.06 -0.04 1.64 1.48 2evnA7 LEU 39 HD13 -0.11 0.02 -0.30 -0.04 0.93 0.51 2evnA7 LEU 39 HD23 -0.59 -0.03 -0.06 -0.04 0.89 0.17 2evnA7 VAL 40 H 0.12 0.79 0.30 -0.55 8.24 8.90 2evnA7 VAL 40 HA 0.09 -0.08 0.84 -0.75 4.13 4.22 2evnA7 VAL 40 HB 0.09 0.08 -0.04 -0.04 2.12 2.21 2evnA7 VAL 40 HG13 0.09 -0.00 -0.14 -0.04 0.97 0.87 2evnA7 VAL 40 HG23 0.06 0.03 -0.22 -0.04 0.95 0.78 2evnA7 HIS 41 H 0.14 0.05 0.01 -0.55 8.41 8.07 2evnA7 HIS 41 HA 0.04 0.00 0.39 -0.75 4.63 4.31 2evnA7 HIS 41 HB2 0.03 -0.03 -0.18 -0.04 3.26 3.05 2evnA7 HIS 41 HB3 0.08 0.23 0.00 -0.04 3.20 3.47 2evnA7 HIS 41 HD2 -0.04 0.11 -0.27 -0.04 6.97 6.73 2evnA7 HIS 41 HE1 0.03 0.01 -0.05 -0.04 7.75 7.69 2evnA7 THR 42 H 0.19 0.02 0.18 -0.55 8.28 8.12 2evnA7 THR 42 HA -0.02 0.27 1.02 -0.75 4.39 4.91 2evnA7 THR 42 HB 0.13 -0.02 0.12 -0.04 4.32 4.52 2evnA7 THR 42 HG23 0.35 -0.03 0.15 -0.04 1.22 1.64 2evnA7 TYR 43 H -0.21 0.55 0.30 -0.55 8.29 8.38 2evnA7 TYR 43 HA -0.12 0.13 0.75 -0.75 4.56 4.56 2evnA7 TYR 43 HB2 -0.55 0.02 -0.18 -0.04 3.06 2.31 2evnA7 TYR 43 HB3 -0.81 0.03 0.06 -0.04 2.98 2.21 2evnA7 TYR 43 HD2 -0.07 0.13 0.07 -0.04 7.15 7.24 2evnA7 TYR 43 HE2 0.02 -0.01 -0.00 -0.04 6.85 6.81 2evnA7 VAL 44 H -0.85 0.29 0.14 -0.55 8.24 7.27 2evnA7 VAL 44 HA -0.16 0.07 0.65 -0.75 4.13 3.94 2evnA7 VAL 44 HB -0.08 0.02 -0.27 -0.04 2.12 1.76 2evnA7 VAL 44 HG13 -0.11 0.01 -0.09 -0.04 0.97 0.73 2evnA7 VAL 44 HG23 -0.02 0.07 -0.17 -0.04 0.95 0.79 2evnA7 PRO 45 HA -0.11 0.18 0.54 -0.51 4.44 4.55 2evnA7 PRO 45 HB2 0.42 -0.12 -0.03 -0.04 2.28 2.51 2evnA7 PRO 45 HB3 0.22 0.13 0.11 -0.04 2.02 2.43 2evnA7 PRO 45 HG2 0.15 0.04 -0.00 -0.04 2.03 2.17 2evnA7 PRO 45 HG3 0.11 0.15 -0.09 -0.04 2.03 2.16 2evnA7 PRO 45 HD2 0.03 0.05 0.11 -0.04 3.68 3.83 2evnA7 PRO 45 HD3 -0.02 0.19 -0.14 -0.04 3.65 3.64 2evnA7 SER 46 H -0.19 0.23 0.16 -0.55 8.46 8.11 2evnA7 SER 46 HA -0.14 0.08 0.31 -0.75 4.49 3.99 2evnA7 SER 46 HB2 -0.21 0.05 0.16 -0.04 3.95 3.91 2evnA7 SER 46 HB3 -0.51 0.02 0.09 -0.04 3.93 3.49 2evnA7 PHE 47 H -0.23 0.02 -0.46 -0.55 8.34 7.11 2evnA7 PHE 47 HA -0.01 0.11 0.25 -0.75 4.62 4.22 2evnA7 PHE 47 HB2 -0.01 -0.03 -0.05 -0.04 3.15 3.02 2evnA7 PHE 47 HB3 -0.01 0.07 0.03 -0.04 3.06 3.12 2evnA7 PHE 47 HD2 -0.00 -0.02 -0.00 -0.04 7.28 7.21 2evnA7 PHE 47 HE2 0.01 0.03 0.01 -0.04 7.38 7.39 2evnA7 PHE 47 HZ 0.01 0.05 0.01 -0.04 7.32 7.34 2evnA7 LYS 48 H 0.07 0.44 -0.45 -0.55 8.42 7.93 2evnA7 LYS 48 HA 0.05 0.26 0.83 -0.75 4.32 4.70 2evnA7 LYS 48 HB2 0.05 -0.01 -0.02 -0.04 1.87 1.85 2evnA7 LYS 48 HB3 0.03 -0.12 0.15 -0.04 1.79 1.81 2evnA7 LYS 48 HG2 0.04 0.11 -0.06 -0.04 1.46 1.50 2evnA7 LYS 48 HG3 0.10 -0.04 -0.55 -0.04 1.46 0.93 2evnA7 LYS 48 HD2 0.00 -0.03 -0.02 -0.04 1.69 1.60 2evnA7 LYS 48 HD3 0.01 0.08 -0.06 -0.04 1.68 1.66 2evnA7 LYS 48 HE2 0.06 -0.00 -0.09 -0.04 2.99 2.92 2evnA7 LYS 48 HE3 0.03 -0.04 -0.02 -0.04 2.99 2.92 2evnA7 ARG 49 H -0.01 0.38 -0.15 -0.55 8.46 8.13 2evnA7 ARG 49 HA -0.01 0.03 0.39 -0.75 4.34 4.00 2evnA7 ARG 49 HB2 -0.02 -0.00 0.17 -0.04 1.90 2.00 2evnA7 ARG 49 HB3 -0.02 0.03 0.00 -0.04 1.80 1.77 2evnA7 ARG 49 HG2 -0.13 0.07 -0.16 -0.04 1.67 1.42 2evnA7 ARG 49 HG3 -0.09 0.06 -0.19 -0.04 1.67 1.41 2evnA7 ARG 49 HD2 -0.12 -0.06 -0.07 -0.04 3.22 2.94 2evnA7 ARG 49 HD3 -0.07 0.03 0.04 -0.04 3.22 3.18 2evnA7 GLY 50 H 0.02 0.22 -0.02 -0.55 8.43 8.11 2evnA7 GLY 50 HA2 0.09 0.13 0.44 -0.51 4.01 4.16 2evnA7 GLY 50 HA3 0.05 0.09 0.31 -0.51 4.01 3.95 2evnA7 LEU 51 H 0.04 0.11 -1.24 -0.55 8.37 6.74 2evnA7 LEU 51 HA 0.04 0.23 0.66 -0.75 4.35 4.52 2evnA7 LEU 51 HB2 0.03 0.03 0.02 -0.04 1.64 1.68 2evnA7 LEU 51 HB3 0.03 -0.05 0.06 -0.04 1.64 1.64 2evnA7 LEU 51 HG 0.00 -0.01 -0.01 -0.04 1.64 1.58 2evnA7 LEU 51 HD13 0.02 0.03 0.07 -0.04 0.93 1.01 2evnA7 LEU 51 HD23 0.00 0.01 0.01 -0.04 0.89 0.87 2evnA7 GLY 52 H 0.06 0.27 -0.08 -0.55 8.43 8.13 2evnA7 GLY 52 HA2 -0.05 0.02 0.33 -0.51 4.01 3.80 2evnA7 GLY 52 HA3 0.10 0.36 0.92 -0.51 4.01 4.89 2evnA7 LEU 53 H 0.05 0.20 -0.11 -0.55 8.37 7.97 2evnA7 LEU 53 HA 0.06 0.10 0.23 -0.75 4.35 3.99 2evnA7 LEU 53 HB2 0.00 0.07 0.10 -0.04 1.64 1.78 2evnA7 LEU 53 HB3 0.02 0.06 0.09 -0.04 1.64 1.76 2evnA7 LEU 53 HG -0.01 -0.01 0.00 -0.04 1.64 1.58 2evnA7 LEU 53 HD13 0.01 -0.02 -0.17 -0.04 0.93 0.70 2evnA7 LEU 53 HD23 -0.04 -0.00 -0.00 -0.04 0.89 0.80 2evnA7 ALA 54 H 0.05 0.21 -0.18 -0.55 8.40 7.93 2evnA7 ALA 54 HA 0.03 0.10 0.27 -0.75 4.34 3.99 2evnA7 ALA 54 HB3 0.16 0.02 -0.02 -0.04 1.41 1.53 2evnA7 SER 55 H -0.06 0.20 -0.16 -0.55 8.46 7.89 2evnA7 SER 55 HA -0.06 0.01 0.57 -0.75 4.49 4.26 2evnA7 SER 55 HB2 -0.68 0.04 0.00 -0.04 3.95 3.27 2evnA7 SER 55 HB3 -1.08 -0.03 0.09 -0.04 3.93 2.87 2evnA7 HIS 56 H -0.05 0.55 -0.17 -0.55 8.41 8.20 2evnA7 HIS 56 HA -0.13 0.05 0.41 -0.75 4.63 4.20 2evnA7 HIS 56 HB2 -0.08 0.00 0.06 -0.04 3.26 3.20 2evnA7 HIS 56 HB3 -0.09 -0.01 -0.06 -0.04 3.20 3.00 2evnA7 HIS 56 HD2 -0.06 -0.01 -0.04 -0.04 6.97 6.81 2evnA7 HIS 56 HE1 -0.05 0.05 -0.04 -0.04 7.75 7.66 2evnA7 LEU 57 H 0.01 0.52 -0.35 -0.55 8.37 8.00 2evnA7 LEU 57 HA -0.04 0.04 0.47 -0.75 4.35 4.08 2evnA7 LEU 57 HB2 0.02 0.24 0.16 -0.04 1.64 2.01 2evnA7 LEU 57 HB3 0.07 -0.04 -0.04 -0.04 1.64 1.59 2evnA7 LEU 57 HG 0.02 0.27 -0.02 -0.04 1.64 1.87 2evnA7 LEU 57 HD13 -0.00 -0.07 -0.20 -0.04 0.93 0.62 2evnA7 LEU 57 HD23 0.07 -0.01 -0.14 -0.04 0.89 0.77 2evnA7 CYS 58 H -0.07 0.33 -0.11 -0.55 8.50 8.11 2evnA7 CYS 58 HA -0.21 0.04 0.39 -0.75 4.58 4.05 2evnA7 CYS 58 HB2 -0.05 -0.04 0.12 -0.04 2.97 2.96 2evnA7 CYS 58 HB3 -0.11 0.13 0.17 -0.04 2.97 3.11 2evnA7 VAL 59 H -0.23 0.75 -0.15 -0.55 8.24 8.06 2evnA7 VAL 59 HA -0.26 0.03 0.40 -0.75 4.13 3.55 2evnA7 VAL 59 HB -0.21 0.04 0.09 -0.04 2.12 2.01 2evnA7 VAL 59 HG13 -0.26 0.00 -0.11 -0.04 0.97 0.56 2evnA7 VAL 59 HG23 -0.15 0.05 -0.07 -0.04 0.95 0.74 2evnA7 ALA 60 H -0.28 0.48 -0.37 -0.55 8.40 7.68 2evnA7 ALA 60 HA -0.35 0.02 0.39 -0.75 4.34 3.64 2evnA7 ALA 60 HB3 -0.58 0.05 0.07 -0.04 1.41 0.91 2evnA7 ALA 61 H -0.37 0.35 -0.44 -0.55 8.40 7.39 2evnA7 ALA 61 HA -0.10 0.08 0.52 -0.75 4.34 4.08 2evnA7 ALA 61 HB3 -0.15 0.04 -0.03 -0.04 1.41 1.24 2evnA7 PHE 62 H -0.58 0.29 -0.28 -0.55 8.34 7.22 2evnA7 PHE 62 HA -0.25 0.03 0.43 -0.75 4.62 4.07 2evnA7 PHE 62 HB2 -1.29 0.23 0.23 -0.04 3.15 2.28 2evnA7 PHE 62 HB3 -1.45 -0.01 -0.04 -0.04 3.06 1.52 2evnA7 PHE 62 HD2 -0.67 -0.02 -0.03 -0.04 7.28 6.52 2evnA7 PHE 62 HE2 -0.14 -0.04 -0.15 -0.04 7.38 7.01 2evnA7 PHE 62 HZ -0.02 -0.06 -0.13 -0.04 7.32 7.07 2evnA7 GLU 63 H -0.32 0.66 -0.10 -0.55 8.60 8.30 2evnA7 GLU 63 HA 0.05 0.02 0.30 -0.75 4.29 3.90 2evnA7 GLU 63 HB2 -0.17 0.13 0.05 -0.04 2.09 2.06 2evnA7 GLU 63 HB3 -0.03 -0.03 0.01 -0.04 1.99 1.90 2evnA7 GLU 63 HG2 -0.04 -0.04 -0.02 -0.04 2.34 2.20 2evnA7 GLU 63 HG3 -0.25 0.24 -0.01 -0.04 2.34 2.28 2evnA7 HIS 64 H -0.10 0.24 -0.64 -0.55 8.41 7.37 2evnA7 HIS 64 HA -0.14 0.03 0.28 -0.75 4.63 4.04 2evnA7 HIS 64 HB2 -0.26 0.06 0.07 -0.04 3.26 3.10 2evnA7 HIS 64 HB3 -0.22 0.11 0.12 -0.04 3.20 3.16 2evnA7 HIS 64 HD2 -0.33 -0.01 -0.03 -0.04 6.97 6.55 2evnA7 HIS 64 HE1 -0.25 -0.01 -0.10 -0.04 7.75 7.34 2evnA7 ALA 65 H -0.03 0.52 -0.09 -0.55 8.40 8.25 2evnA7 ALA 65 HA -0.14 0.04 0.29 -0.75 4.34 3.77 2evnA7 ALA 65 HB3 0.01 0.01 -0.06 -0.04 1.41 1.32 2evnA7 SER 66 H 0.08 0.63 -0.01 -0.55 8.46 8.61 2evnA7 SER 66 HA 0.10 0.07 0.35 -0.75 4.49 4.25 2evnA7 SER 66 HB2 0.31 -0.01 0.06 -0.04 3.95 4.27 2evnA7 SER 66 HB3 0.22 0.01 0.03 -0.04 3.93 4.15 2evnA7 SER 67 H 0.04 0.40 -0.36 -0.55 8.46 7.99 2evnA7 SER 67 HA 0.03 0.01 0.33 -0.75 4.49 4.10 2evnA7 SER 67 HB2 -0.01 0.11 0.09 -0.04 3.95 4.10 2evnA7 SER 67 HB3 0.01 -0.09 0.06 -0.04 3.93 3.87 2evnA7 HIS 68 H 0.02 0.34 -0.34 -0.55 8.41 7.88 2evnA7 HIS 68 HA -0.06 0.06 0.60 -0.75 4.63 4.49 2evnA7 HIS 68 HB2 -0.22 -0.01 0.06 -0.04 3.26 3.06 2evnA7 HIS 68 HB3 -0.17 0.04 0.00 -0.04 3.20 3.03 2evnA7 HIS 68 HD2 -0.06 -0.04 0.00 -0.04 6.97 6.82 2evnA7 HIS 68 HE1 -0.01 -0.02 0.02 -0.04 7.75 7.70 2evnA7 SER 69 H 0.02 0.27 -0.53 -0.55 8.46 7.68 2evnA7 SER 69 HA 0.02 0.05 0.33 -0.75 4.49 4.13 2evnA7 SER 69 HB2 -0.05 0.17 0.15 -0.04 3.95 4.18 2evnA7 SER 69 HB3 -0.00 -0.09 0.20 -0.04 3.93 4.00 2evnA7 ILE 70 H 0.05 0.52 -0.01 -0.55 8.25 8.26 2evnA7 ILE 70 HA 0.05 0.19 0.91 -0.75 4.18 4.58 2evnA7 ILE 70 HB -0.01 -0.19 0.01 -0.04 1.89 1.65 2evnA7 ILE 70 HG12 0.12 0.11 -0.13 -0.04 1.49 1.55 2evnA7 ILE 70 HG13 0.15 -0.01 -0.48 -0.04 1.21 0.83 2evnA7 ILE 70 HG23 0.01 0.07 -0.14 -0.04 0.93 0.82 2evnA7 ILE 70 HD13 -0.27 -0.03 -0.11 -0.04 0.88 0.42 2evnA7 SER 71 H 0.04 0.46 0.30 -0.55 8.46 8.71 2evnA7 SER 71 HA 0.06 0.20 0.95 -0.75 4.49 4.95 2evnA7 SER 71 HB2 0.05 0.05 0.17 -0.04 3.95 4.18 2evnA7 SER 71 HB3 0.05 0.04 0.12 -0.04 3.93 4.09 2evnA7 ILE 72 H 0.06 0.89 0.19 -0.55 8.25 8.84 2evnA7 ILE 72 HA 0.03 0.07 0.95 -0.75 4.18 4.48 2evnA7 ILE 72 HB 0.19 -0.03 -0.16 -0.04 1.89 1.84 2evnA7 ILE 72 HG12 0.00 0.01 -0.16 -0.04 1.49 1.31 2evnA7 ILE 72 HG13 0.09 0.09 -0.50 -0.04 1.21 0.85 2evnA7 ILE 72 HG23 -0.00 0.01 -0.18 -0.04 0.93 0.72 2evnA7 ILE 72 HD13 0.07 -0.00 -0.20 -0.04 0.88 0.71 2evnA7 ILE 73 H 0.01 0.77 0.17 -0.55 8.25 8.65 2evnA7 ILE 73 HA -0.11 0.18 0.68 -0.75 4.18 4.18 2evnA7 ILE 73 HB 0.00 -0.07 0.05 -0.04 1.89 1.83 2evnA7 ILE 73 HG12 -0.01 0.01 -0.45 -0.04 1.49 0.99 2evnA7 ILE 73 HG13 0.01 -0.04 -0.09 -0.04 1.21 1.06 2evnA7 ILE 73 HG23 -0.02 -0.02 -0.15 -0.04 0.93 0.70 2evnA7 ILE 73 HD13 -0.21 0.03 0.09 -0.04 0.88 0.76 2evnA7 PRO 74 HA -0.01 0.12 0.82 -0.51 4.44 4.86 2evnA7 PRO 74 HB2 0.05 -0.12 -0.01 -0.04 2.28 2.16 2evnA7 PRO 74 HB3 -0.05 0.06 0.03 -0.04 2.02 2.02 2evnA7 PRO 74 HG2 0.12 0.06 0.02 -0.04 2.03 2.19 2evnA7 PRO 74 HG3 0.17 0.10 -0.06 -0.04 2.03 2.19 2evnA7 PRO 74 HD2 -0.05 0.17 0.18 -0.04 3.68 3.94 2evnA7 PRO 74 HD3 -0.03 0.22 0.02 -0.04 3.65 3.83 2evnA7 SER 75 H 0.04 0.51 0.26 -0.55 8.46 8.73 2evnA7 SER 75 HA 0.06 0.17 0.77 -0.75 4.49 4.74 2evnA7 SER 75 HB2 0.06 -0.02 0.14 -0.04 3.95 4.09 2evnA7 SER 75 HB3 0.05 -0.01 0.16 -0.04 3.93 4.09 2evnA7 CYS 76 H 0.06 0.56 0.07 -0.55 8.50 8.64 2evnA7 CYS 76 HA 0.15 0.06 0.67 -0.75 4.58 4.70 2evnA7 CYS 76 HB2 0.04 0.05 -0.01 -0.04 2.97 3.01 2evnA7 CYS 76 HB3 0.15 -0.04 0.17 -0.04 2.97 3.21 2evnA7 SER 77 H 0.10 0.29 -1.34 -0.55 8.46 6.96 2evnA7 SER 77 HA 0.09 -0.05 0.23 -0.75 4.49 4.00 2evnA7 SER 77 HB2 0.11 -0.09 0.12 -0.04 3.95 4.06 2evnA7 SER 77 HB3 0.10 0.34 0.20 -0.04 3.93 4.53 2evnA7 TYR 78 H 0.22 0.10 -0.76 -0.55 8.29 7.29 2evnA7 TYR 78 HA -0.00 0.11 0.66 -0.75 4.56 4.58 2evnA7 TYR 78 HB2 0.02 0.05 0.10 -0.04 3.06 3.19 2evnA7 TYR 78 HB3 0.05 -0.01 0.10 -0.04 2.98 3.08 2evnA7 TYR 78 HD2 0.03 -0.00 0.02 -0.04 7.15 7.15 2evnA7 TYR 78 HE2 0.09 -0.01 -0.08 -0.04 6.85 6.80 2evnA7 VAL 79 H -0.04 0.67 0.16 -0.55 8.24 8.48 2evnA7 VAL 79 HA -0.42 0.04 0.49 -0.75 4.13 3.49 2evnA7 VAL 79 HB 0.07 0.04 0.08 -0.04 2.12 2.26 2evnA7 VAL 79 HG13 0.27 0.00 -0.13 -0.04 0.97 1.07 2evnA7 VAL 79 HG23 0.16 -0.00 0.05 -0.04 0.95 1.12 2evnA7 SER 80 H 0.04 0.14 -0.25 -0.55 8.46 7.84 2evnA7 SER 80 HA 0.15 0.08 0.13 -0.75 4.49 4.10 2evnA7 SER 80 HB2 0.09 0.05 -0.03 -0.04 3.95 4.01 2evnA7 SER 80 HB3 0.12 0.13 -0.33 -0.04 3.93 3.81 2evnA7 ASP 81 H -0.02 0.51 -0.42 -0.55 8.40 7.92 2evnA7 ASP 81 HA 0.02 -0.17 0.37 -0.75 4.63 4.10 2evnA7 ASP 81 HB2 0.07 -0.06 0.16 -0.04 2.71 2.84 2evnA7 ASP 81 HB3 -0.02 0.11 0.22 -0.04 2.70 2.97 2evnA7 THR 82 H -0.28 0.32 -0.08 -0.55 8.28 7.70 2evnA7 THR 82 HA -0.13 0.16 0.83 -0.75 4.39 4.50 2evnA7 THR 82 HB -0.26 -0.02 0.09 -0.04 4.32 4.09 2evnA7 THR 82 HG23 -1.21 0.09 0.16 -0.04 1.22 0.21 2evnA7 PHE 83 H -0.39 0.47 0.16 -0.55 8.34 8.03 2evnA7 PHE 83 HA -0.02 0.04 0.25 -0.75 4.62 4.14 2evnA7 PHE 83 HB2 -0.04 0.08 0.05 -0.04 3.15 3.21 2evnA7 PHE 83 HB3 -0.00 -0.01 -0.00 -0.04 3.06 3.00 2evnA7 PHE 83 HD2 -0.14 -0.03 0.05 -0.04 7.28 7.11 2evnA7 PHE 83 HE2 -0.22 -0.02 -0.03 -0.04 7.38 7.07 2evnA7 PHE 83 HZ 0.05 -0.01 -0.01 -0.04 7.32 7.31 2evnA7 LEU 84 H 0.11 0.27 -0.20 -0.55 8.37 8.00 2evnA7 LEU 84 HA 0.17 0.06 0.32 -0.75 4.35 4.14 2evnA7 LEU 84 HB2 0.09 0.47 0.25 -0.04 1.64 2.41 2evnA7 LEU 84 HB3 0.07 0.33 0.08 -0.04 1.64 2.08 2evnA7 LEU 84 HG 0.25 -0.14 -0.14 -0.04 1.64 1.57 2evnA7 LEU 84 HD13 0.23 -0.05 -0.20 -0.04 0.93 0.87 2evnA7 LEU 84 HD23 0.09 0.02 -0.06 -0.04 0.89 0.90 2evnA7 PRO 85 HA -0.01 0.04 0.47 -0.51 4.44 4.42 2evnA7 PRO 85 HB2 -0.01 0.08 -0.03 -0.04 2.28 2.28 2evnA7 PRO 85 HB3 -0.02 -0.05 0.07 -0.04 2.02 1.98 2evnA7 PRO 85 HG2 -0.02 0.25 0.18 -0.04 2.03 2.39 2evnA7 PRO 85 HG3 -0.02 -0.12 0.08 -0.04 2.03 1.92 2evnA7 PRO 85 HD2 0.00 0.02 -0.82 -0.04 3.68 2.83 2evnA7 PRO 85 HD3 0.01 0.25 0.05 -0.04 3.65 3.91 2evnA7 ARG 86 H 0.05 0.23 -0.53 -0.55 8.46 7.65 2evnA7 ARG 86 HA 0.03 -0.01 0.42 -0.75 4.34 4.03 2evnA7 ARG 86 HB2 0.09 -0.06 0.08 -0.04 1.90 1.98 2evnA7 ARG 86 HB3 0.15 0.26 0.23 -0.04 1.80 2.40 2evnA7 ARG 86 HG2 0.06 0.03 -0.30 -0.04 1.67 1.43 2evnA7 ARG 86 HG3 0.06 -0.05 0.01 -0.04 1.67 1.65 2evnA7 ARG 86 HD2 0.13 -0.04 -0.02 -0.04 3.22 3.25 2evnA7 ARG 86 HD3 0.20 -0.04 0.01 -0.04 3.22 3.35 2evnA7 ASN 87 H 0.06 0.41 -0.19 -0.55 8.53 8.27 2evnA7 ASN 87 HA -0.07 0.20 0.69 -0.75 4.76 4.83 2evnA7 ASN 87 HB2 -0.11 -0.06 0.07 -0.04 2.88 2.74 2evnA7 ASN 87 HB3 0.00 0.05 -0.10 -0.04 2.79 2.70 2evnA7 ASN 87 HD21 0.13 0.30 0.16 -0.04 7.03 7.58 2evnA7 ASN 87 HD22 0.25 -0.16 -0.07 -0.04 7.74 7.72 2evnA7 PRO 88 HA -0.09 0.13 0.46 -0.51 4.44 4.43 2evnA7 PRO 88 HB2 -0.11 -0.04 0.22 -0.04 2.28 2.30 2evnA7 PRO 88 HB3 -0.07 0.02 0.12 -0.04 2.02 2.05 2evnA7 PRO 88 HG2 -0.07 -0.04 0.05 -0.04 2.03 1.94 2evnA7 PRO 88 HG3 -0.05 0.13 0.07 -0.04 2.03 2.14 2evnA7 PRO 88 HD2 -0.11 0.02 0.02 -0.04 3.68 3.57 2evnA7 PRO 88 HD3 -0.06 0.30 -0.32 -0.04 3.65 3.53 2evnA7 SER 89 H -0.59 0.68 -0.36 -0.55 8.46 7.65 2evnA7 SER 89 HA -0.45 0.17 0.52 -0.75 4.49 3.98 2evnA7 SER 89 HB2 -0.64 -0.00 -0.06 -0.04 3.95 3.21 2evnA7 SER 89 HB3 -1.90 0.02 -0.02 -0.04 3.93 1.99 2evnA7 TRP 90 H -0.49 0.17 -0.13 -0.55 7.97 6.97 2evnA7 TRP 90 HA -0.26 0.23 0.61 -0.75 4.62 4.45 2evnA7 TRP 90 HB2 -0.93 0.03 -0.00 -0.04 3.23 2.28 2evnA7 TRP 90 HB3 -1.15 -0.02 0.09 -0.04 3.23 2.11 2evnA7 TRP 90 HD1 -0.47 0.09 0.04 -0.04 7.22 6.84 2evnA7 TRP 90 HE1 -0.13 0.02 -0.01 -0.04 10.20 10.04 2evnA7 TRP 90 HE3 -0.15 0.06 -0.14 -0.04 7.59 7.32 2evnA7 TRP 90 HZ2 -0.04 -0.00 -0.06 -0.04 7.44 7.30 2evnA7 TRP 90 HZ3 -0.02 0.05 -0.18 -0.04 7.13 6.93 2evnA7 TRP 90 HH2 -0.02 0.01 -0.08 -0.04 7.19 7.06 2evnA7 LYS 91 H -0.14 0.20 -0.54 -0.55 8.42 7.39 2evnA7 LYS 91 HA 0.01 0.02 0.29 -0.75 4.32 3.89 2evnA7 LYS 91 HB2 -0.07 0.02 0.04 -0.04 1.87 1.83 2evnA7 LYS 91 HB3 -0.06 0.06 -0.02 -0.04 1.79 1.72 2evnA7 LYS 91 HG2 -0.01 0.06 -0.10 -0.04 1.46 1.38 2evnA7 LYS 91 HG3 -0.01 -0.02 0.08 -0.04 1.46 1.47 2evnA7 LYS 91 HD2 -0.05 -0.01 0.02 -0.04 1.69 1.61 2evnA7 LYS 91 HD3 -0.04 -0.02 -0.05 -0.04 1.68 1.54 2evnA7 LYS 91 HE2 -0.03 -0.05 0.01 -0.04 2.99 2.88 2evnA7 LYS 91 HE3 -0.03 -0.06 -0.00 -0.04 2.99 2.86 2evnA7 PRO 92 HA 0.01 0.07 0.39 -0.51 4.44 4.40 2evnA7 PRO 92 HB2 0.01 0.04 -0.09 -0.04 2.28 2.21 2evnA7 PRO 92 HB3 -0.01 0.01 0.08 -0.04 2.02 2.06 2evnA7 PRO 92 HG2 -0.07 0.08 0.03 -0.04 2.03 2.03 2evnA7 PRO 92 HG3 -0.05 0.00 0.01 -0.04 2.03 1.96 2evnA7 PRO 92 HD2 -0.08 0.15 -0.16 -0.04 3.68 3.56 2evnA7 PRO 92 HD3 -0.09 0.08 -0.03 -0.04 3.65 3.56 2evnA7 LEU 93 H 0.06 0.10 -1.05 -0.55 8.37 6.93 2evnA7 LEU 93 HA 0.08 0.23 0.90 -0.75 4.35 4.80 2evnA7 LEU 93 HB2 0.18 0.07 0.10 -0.04 1.64 1.95 2evnA7 LEU 93 HB3 0.17 -0.07 0.02 -0.04 1.64 1.71 2evnA7 LEU 93 HG 0.16 -0.07 -0.16 -0.04 1.64 1.53 2evnA7 LEU 93 HD13 0.34 -0.03 0.02 -0.04 0.93 1.22 2evnA7 LEU 93 HD23 0.11 0.07 -0.17 -0.04 0.89 0.86 2evnA7 ILE 94 H 0.08 0.28 0.10 -0.55 8.25 8.16 2evnA7 ILE 94 HA 0.04 0.39 0.93 -0.75 4.18 4.79 2evnA7 ILE 94 HB -0.01 -0.10 0.15 -0.04 1.89 1.88 2evnA7 ILE 94 HG12 0.11 0.11 -0.15 -0.04 1.49 1.51 2evnA7 ILE 94 HG13 0.09 0.03 -0.49 -0.04 1.21 0.79 2evnA7 ILE 94 HG23 0.27 -0.02 -0.19 -0.04 0.93 0.96 2evnA7 ILE 94 HD13 0.13 -0.00 -0.15 -0.04 0.88 0.82 2evnA7 HIS 95 H -0.10 0.10 0.13 -0.55 8.41 8.01 2evnA7 HIS 95 HA 0.03 0.05 0.50 -0.75 4.63 4.45 2evnA7 HIS 95 HB2 0.05 -0.02 0.08 -0.04 3.26 3.34 2evnA7 HIS 95 HB3 0.02 0.10 -0.13 -0.04 3.20 3.15 2evnA7 HIS 95 HD2 0.05 0.01 -0.02 -0.04 6.97 6.96 2evnA7 HIS 95 HE1 0.08 -0.04 0.05 -0.04 7.75 7.80 2evnA7 SER 96 H 0.14 0.13 -0.08 -0.55 8.46 8.11 2evnA7 SER 96 HA 0.03 0.01 0.16 -0.75 4.49 3.93 2evnA7 SER 96 HB2 0.01 0.39 0.35 -0.04 3.95 4.65 2evnA7 SER 96 HB3 -0.02 -0.01 -0.20 -0.04 3.93 3.66 2evnA7 GLU 97 H 0.06 0.19 -0.11 -0.55 8.60 8.20 2evnA7 GLU 97 HA 0.05 0.30 0.57 -0.75 4.29 4.46 2evnA7 GLU 97 HB2 -0.04 0.15 -0.24 -0.04 2.09 1.92 2evnA7 GLU 97 HB3 -0.10 -0.15 -0.01 -0.04 1.99 1.69 2evnA7 GLU 97 HG2 0.01 -0.62 0.12 -0.04 2.34 1.82 2evnA7 GLU 97 HG3 -0.01 0.31 0.16 -0.04 2.34 2.76 2evnA7 VAL 98 H 0.05 0.20 -0.02 -0.55 8.24 7.93 2evnA7 VAL 98 HA 0.16 0.08 0.49 -0.75 4.13 4.10 2evnA7 VAL 98 HB 0.14 0.06 0.13 -0.04 2.12 2.40 2evnA7 VAL 98 HG13 0.34 0.00 0.12 -0.04 0.97 1.39 2evnA7 VAL 98 HG23 0.21 0.01 -0.06 -0.04 0.95 1.07 2evnA7 PHE 99 H -0.04 -0.18 -0.02 -0.55 8.34 7.55 2evnA7 PHE 99 HA 0.07 0.23 0.86 -0.75 4.62 5.02 2evnA7 PHE 99 HB2 -0.01 0.07 0.02 -0.04 3.15 3.18 2evnA7 PHE 99 HB3 0.05 -0.01 -0.26 -0.04 3.06 2.80 2evnA7 PHE 99 HD2 0.01 -0.00 -0.10 -0.04 7.28 7.14 2evnA7 PHE 99 HE2 0.00 0.02 -0.01 -0.04 7.38 7.35 2evnA7 PHE 99 HZ 0.00 0.02 0.00 -0.04 7.32 7.30 2evnA7 LYS 100 H -0.86 -0.23 0.11 -0.55 8.42 6.87 2evnA7 LYS 100 HA -0.43 0.21 0.21 -0.75 4.32 3.56 2evnA7 LYS 100 HB2 -0.35 0.02 0.12 -0.04 1.87 1.61 2evnA7 LYS 100 HB3 -1.20 -0.00 0.10 -0.04 1.79 0.65 2evnA7 LYS 100 HG2 -0.34 0.05 0.02 -0.04 1.46 1.15 2evnA7 LYS 100 HG3 -0.38 -0.21 0.01 -0.04 1.46 0.84 2evnA7 LYS 100 HD2 -0.16 0.05 -0.65 -0.04 1.69 0.89 2evnA7 LYS 100 HD3 -0.16 0.02 -0.09 -0.04 1.68 1.41 2evnA7 LYS 100 HE2 -0.10 -0.06 -0.20 -0.04 2.99 2.59 2evnA7 LYS 100 HE3 -0.08 0.07 -0.14 -0.04 2.99 2.80 2evnA7 SER 101 H -0.15 0.12 0.08 -0.55 8.46 7.97 2evnA7 SER 101 HA -0.06 -0.01 0.36 -0.75 4.49 4.02 2evnA7 SER 101 HB2 -0.08 -0.09 -0.19 -0.04 3.95 3.54 2evnA7 SER 101 HB3 -0.05 0.23 0.02 -0.04 3.93 4.09 2evnA7 SER 102 H -0.08 0.44 -0.81 -0.55 8.46 7.46 2evnA7 SER 102 HA -0.03 0.16 0.92 -0.75 4.49 4.79 2evnA7 SER 102 HB2 -0.02 -0.06 0.02 -0.04 3.95 3.84 2evnA7 SER 102 HB3 -0.01 -0.12 0.08 -0.04 3.93 3.85 2evnA7 ILE 103 H -0.04 0.13 0.04 -0.55 8.25 7.83 2evnA7 ILE 103 HA -0.03 0.03 0.18 -0.75 4.18 3.61 2evnA7 ILE 103 HB -0.09 0.31 0.22 -0.04 1.89 2.28 2evnA7 ILE 103 HG12 -0.08 -0.02 -0.03 -0.04 1.49 1.32 2evnA7 ILE 103 HG13 -0.34 -0.05 -0.37 -0.04 1.21 0.41 2evnA7 ILE 103 HG23 -0.02 -0.02 0.04 -0.04 0.93 0.89 2evnA7 ILE 103 HD13 -0.23 0.00 -0.02 -0.04 0.88 0.59