============================================================================= 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 3.152 -11.122 -1.617 -99.200 -91.000 TRP6 10 1.020 1.935 -12.885 -2.601 -99.200 -91.000 PHE 17 1.000 2.209 -6.441 -2.105 -99.200 -91.000 HIS 22 0.900 14.775 -6.830 0.515 -99.200 -91.000 PHE 25 1.000 8.526 -2.753 6.892 -99.200 -91.000 TYR 28 0.840 -1.114 -8.155 1.554 -99.200 -91.000 HIS 41 0.900 4.790 -0.499 9.818 -99.200 -91.000 TYR 43 0.840 9.394 2.644 8.891 -99.200 -91.000 PHE 47 1.000 19.125 4.957 3.550 -99.200 -91.000 HIS 56 0.900 5.162 3.586 -7.067 -99.200 -91.000 PHE 62 1.000 -4.860 1.411 -2.711 -99.200 -91.000 HIS 64 0.900 -1.982 -9.687 -4.728 -99.200 -91.000 HIS 68 0.900 -8.580 -12.972 -7.050 -99.200 -91.000 TYR 78 0.840 2.317 8.763 4.278 -99.200 -91.000 PHE 83 1.000 1.331 9.249 -0.956 -99.200 -91.000 TRP 90 1.040 -5.404 3.448 -6.079 -99.200 -91.000 TRP6 90 1.020 -4.601 1.990 -7.751 -99.200 -91.000 HIS 95 0.900 -15.150 5.320 3.577 -99.200 -91.000 PHE 99 1.000 -12.598 13.272 5.688 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2evnA16 MET 1 HA 0.01 -0.01 0.16 -0.75 4.52 3.92 2evnA16 MET 1 HB2 0.01 -0.12 0.11 -0.04 2.15 2.10 2evnA16 MET 1 HB3 0.01 0.03 -0.05 -0.04 2.03 1.98 2evnA16 MET 1 HG2 0.01 0.01 0.02 -0.04 2.63 2.62 2evnA16 MET 1 HG3 0.01 0.00 0.03 -0.04 2.56 2.56 2evnA16 MET 1 HE3 0.00 0.00 0.00 -0.04 2.10 2.06 2evnA16 ALA 2 H 0.01 0.10 0.08 -0.55 8.40 8.05 2evnA16 ALA 2 HA 0.03 0.11 0.42 -0.75 4.34 4.14 2evnA16 ALA 2 HB3 0.02 -0.01 0.06 -0.04 1.41 1.44 2evnA16 THR 3 H 0.01 0.07 -0.04 -0.55 8.28 7.78 2evnA16 THR 3 HA 0.00 0.08 0.81 -0.75 4.39 4.53 2evnA16 THR 3 HB -0.00 -0.01 0.12 -0.04 4.32 4.39 2evnA16 THR 3 HG23 -0.02 0.06 -0.05 -0.04 1.22 1.17 2evnA16 GLU 4 H -0.04 0.08 0.10 -0.55 8.60 8.20 2evnA16 GLU 4 HA -0.03 0.15 0.40 -0.75 4.29 4.06 2evnA16 GLU 4 HB2 -0.30 -0.08 0.07 -0.04 2.09 1.74 2evnA16 GLU 4 HB3 -0.13 -0.03 0.11 -0.04 1.99 1.90 2evnA16 GLU 4 HG2 0.04 0.11 -0.11 -0.04 2.34 2.34 2evnA16 GLU 4 HG3 0.16 -0.02 0.01 -0.04 2.34 2.45 2evnA16 PRO 5 HA -0.04 0.05 0.36 -0.51 4.44 4.31 2evnA16 PRO 5 HB2 -0.05 -0.04 0.02 -0.04 2.28 2.16 2evnA16 PRO 5 HB3 -0.03 -0.01 0.05 -0.04 2.02 1.99 2evnA16 PRO 5 HG2 -0.02 -0.00 0.07 -0.04 2.03 2.04 2evnA16 PRO 5 HG3 -0.02 0.05 0.08 -0.04 2.03 2.10 2evnA16 PRO 5 HD2 -0.05 0.05 0.18 -0.04 3.68 3.81 2evnA16 PRO 5 HD3 -0.02 0.17 0.15 -0.04 3.65 3.91 2evnA16 PRO 6 HA -0.07 -0.01 0.42 -0.51 4.44 4.27 2evnA16 PRO 6 HB2 -0.12 -0.03 -0.12 -0.04 2.28 1.96 2evnA16 PRO 6 HB3 -0.10 -0.06 0.03 -0.04 2.02 1.84 2evnA16 PRO 6 HG2 -0.36 0.08 -0.10 -0.04 2.03 1.61 2evnA16 PRO 6 HG3 -0.39 -0.03 -0.06 -0.04 2.03 1.52 2evnA16 PRO 6 HD2 -0.21 -0.00 -0.34 -0.04 3.68 3.08 2evnA16 PRO 6 HD3 -0.14 0.08 -0.01 -0.04 3.65 3.54 2evnA16 LYS 7 H -0.06 -0.05 0.09 -0.55 8.42 7.86 2evnA16 LYS 7 HA -0.04 0.27 0.86 -0.75 4.32 4.65 2evnA16 LYS 7 HB2 -0.03 -0.09 0.18 -0.04 1.87 1.89 2evnA16 LYS 7 HB3 -0.01 0.02 0.08 -0.04 1.79 1.83 2evnA16 LYS 7 HG2 -0.00 -0.00 -0.00 -0.04 1.46 1.41 2evnA16 LYS 7 HG3 -0.02 0.20 -0.10 -0.04 1.46 1.50 2evnA16 LYS 7 HD2 -0.01 -0.05 0.01 -0.04 1.69 1.60 2evnA16 LYS 7 HD3 -0.01 0.02 -0.03 -0.04 1.68 1.63 2evnA16 LYS 7 HE2 -0.03 -0.22 -0.06 -0.04 2.99 2.64 2evnA16 LYS 7 HE3 -0.02 -0.06 0.00 -0.04 2.99 2.88 2evnA16 ILE 8 H -0.04 0.26 -0.06 -0.55 8.25 7.87 2evnA16 ILE 8 HA -0.01 0.03 0.53 -0.75 4.18 3.98 2evnA16 ILE 8 HB -0.05 0.06 -0.03 -0.04 1.89 1.83 2evnA16 ILE 8 HG12 -0.07 0.02 -0.16 -0.04 1.49 1.25 2evnA16 ILE 8 HG13 -0.04 0.10 -0.16 -0.04 1.21 1.06 2evnA16 ILE 8 HG23 0.06 0.01 -0.30 -0.04 0.93 0.65 2evnA16 ILE 8 HD13 -0.03 -0.05 -0.21 -0.04 0.88 0.55 2evnA16 VAL 9 H 0.06 0.82 0.33 -0.55 8.24 8.90 2evnA16 VAL 9 HA 0.15 0.17 0.87 -0.75 4.13 4.56 2evnA16 VAL 9 HB 0.07 -0.01 0.05 -0.04 2.12 2.19 2evnA16 VAL 9 HG13 0.11 0.02 -0.03 -0.04 0.97 1.02 2evnA16 VAL 9 HG23 0.03 0.04 -0.13 -0.04 0.95 0.84 2evnA16 TRP 10 H 0.35 0.19 0.16 -0.55 7.97 8.12 2evnA16 TRP 10 HA 0.28 0.21 1.07 -0.75 4.62 5.42 2evnA16 TRP 10 HB2 0.44 0.04 0.00 -0.04 3.23 3.68 2evnA16 TRP 10 HB3 0.15 -0.02 0.15 -0.04 3.23 3.48 2evnA16 TRP 10 HD1 -0.32 0.45 -0.06 -0.04 7.22 7.24 2evnA16 TRP 10 HE1 -0.29 -0.02 -0.22 -0.04 10.20 9.62 2evnA16 TRP 10 HE3 0.13 0.00 -0.02 -0.04 7.59 7.67 2evnA16 TRP 10 HZ2 -0.02 0.04 -0.04 -0.04 7.44 7.38 2evnA16 TRP 10 HZ3 0.12 0.02 -0.02 -0.04 7.13 7.21 2evnA16 TRP 10 HH2 0.07 0.03 -0.03 -0.04 7.19 7.22 2evnA16 ASN 11 H 0.21 0.86 0.33 -0.55 8.53 9.38 2evnA16 ASN 11 HA -0.22 0.14 0.94 -0.75 4.76 4.86 2evnA16 ASN 11 HB2 -0.01 0.07 0.01 -0.04 2.88 2.90 2evnA16 ASN 11 HB3 -0.07 -0.00 0.17 -0.04 2.79 2.84 2evnA16 ASN 11 HD21 -0.03 0.06 -0.03 -0.04 7.03 6.98 2evnA16 ASN 11 HD22 -0.08 0.03 -0.03 -0.04 7.74 7.62 2evnA16 GLU 12 H -0.69 0.33 0.09 -0.55 8.60 7.77 2evnA16 GLU 12 HA -0.76 0.12 0.37 -0.75 4.29 3.26 2evnA16 GLU 12 HB2 -0.60 0.06 0.07 -0.04 2.09 1.58 2evnA16 GLU 12 HB3 -1.90 0.06 0.06 -0.04 1.99 0.16 2evnA16 GLU 12 HG2 -0.57 0.06 0.05 -0.04 2.34 1.85 2evnA16 GLU 12 HG3 -0.50 -0.11 0.16 -0.04 2.34 1.84 2evnA16 GLY 13 H -0.28 0.04 -0.23 -0.55 8.43 7.41 2evnA16 GLY 13 HA2 -0.15 0.17 0.47 -0.51 4.01 3.99 2evnA16 GLY 13 HA3 -0.15 0.03 0.27 -0.51 4.01 3.65 2evnA16 LYS 14 H -0.19 0.08 -0.31 -0.55 8.42 7.45 2evnA16 LYS 14 HA -0.14 0.22 0.81 -0.75 4.32 4.46 2evnA16 LYS 14 HB2 -0.15 -0.03 0.01 -0.04 1.87 1.65 2evnA16 LYS 14 HB3 -0.17 0.02 0.05 -0.04 1.79 1.65 2evnA16 LYS 14 HG2 -0.16 0.00 -0.05 -0.04 1.46 1.21 2evnA16 LYS 14 HG3 -0.13 0.06 -0.04 -0.04 1.46 1.30 2evnA16 LYS 14 HD2 -0.12 -0.02 -0.62 -0.04 1.69 0.88 2evnA16 LYS 14 HD3 -0.13 -0.07 -0.11 -0.04 1.68 1.33 2evnA16 LYS 14 HE2 -0.10 0.01 -0.06 -0.04 2.99 2.80 2evnA16 LYS 14 HE3 -0.10 0.04 -0.08 -0.04 2.99 2.81 2evnA16 ARG 15 H -0.18 0.03 -0.31 -0.55 8.46 7.44 2evnA16 ARG 15 HA -0.14 -0.01 0.31 -0.75 4.34 3.75 2evnA16 ARG 15 HB2 -0.32 0.17 0.26 -0.04 1.90 1.97 2evnA16 ARG 15 HB3 -0.57 -0.01 0.24 -0.04 1.80 1.41 2evnA16 ARG 15 HG2 -0.09 0.02 0.01 -0.04 1.67 1.57 2evnA16 ARG 15 HG3 -0.14 -0.03 -0.37 -0.04 1.67 1.09 2evnA16 ARG 15 HD2 -0.07 -0.08 0.07 -0.04 3.22 3.10 2evnA16 ARG 15 HD3 -0.06 -0.03 -0.00 -0.04 3.22 3.09 2evnA16 ARG 16 H -0.13 0.48 0.10 -0.55 8.46 8.36 2evnA16 ARG 16 HA -0.29 0.26 1.06 -0.75 4.34 4.62 2evnA16 ARG 16 HB2 -0.01 0.08 -0.03 -0.04 1.90 1.90 2evnA16 ARG 16 HB3 -0.15 0.09 -0.27 -0.04 1.80 1.43 2evnA16 ARG 16 HG2 -0.13 -0.10 -0.12 -0.04 1.67 1.28 2evnA16 ARG 16 HG3 -0.02 -0.13 -0.24 -0.04 1.67 1.24 2evnA16 ARG 16 HD2 -0.14 -0.05 -0.10 -0.04 3.22 2.88 2evnA16 ARG 16 HD3 -0.05 -0.01 -0.21 -0.04 3.22 2.90 2evnA16 PHE 17 H 0.07 0.73 0.38 -0.55 8.34 8.97 2evnA16 PHE 17 HA 0.22 0.24 1.16 -0.75 4.62 5.49 2evnA16 PHE 17 HB2 0.07 -0.06 0.14 -0.04 3.15 3.27 2evnA16 PHE 17 HB3 0.07 0.01 -0.06 -0.04 3.06 3.03 2evnA16 PHE 17 HD2 0.09 0.01 -0.13 -0.04 7.28 7.21 2evnA16 PHE 17 HE2 -0.56 -0.04 -0.17 -0.04 7.38 6.57 2evnA16 PHE 17 HZ -0.85 0.02 -0.14 -0.04 7.32 6.31 2evnA16 GLU 18 H 0.23 0.92 0.36 -0.55 8.60 9.56 2evnA16 GLU 18 HA 0.17 0.17 1.20 -0.75 4.29 5.08 2evnA16 GLU 18 HB2 0.10 -0.06 -0.05 -0.04 2.09 2.04 2evnA16 GLU 18 HB3 -0.00 0.03 0.09 -0.04 1.99 2.06 2evnA16 GLU 18 HG2 0.06 -0.07 0.06 -0.04 2.34 2.35 2evnA16 GLU 18 HG3 0.24 0.01 -0.04 -0.04 2.34 2.51 2evnA16 THR 19 H 0.05 0.64 0.34 -0.55 8.28 8.75 2evnA16 THR 19 HA -0.03 0.11 0.41 -0.75 4.39 4.12 2evnA16 THR 19 HB 0.00 0.10 0.06 -0.04 4.32 4.44 2evnA16 THR 19 HG23 -0.02 -0.09 0.05 -0.04 1.22 1.12 2evnA16 GLU 20 H -0.07 0.03 0.14 -0.55 8.60 8.15 2evnA16 GLU 20 HA -0.14 0.18 0.39 -0.75 4.29 3.97 2evnA16 GLU 20 HB2 -0.02 0.06 0.18 -0.04 2.09 2.27 2evnA16 GLU 20 HB3 -0.04 0.03 0.29 -0.04 1.99 2.22 2evnA16 GLU 20 HG2 -0.04 0.04 -0.28 -0.04 2.34 2.02 2evnA16 GLU 20 HG3 -0.03 0.11 0.02 -0.04 2.34 2.39 2evnA16 ASP 21 H -0.09 -0.13 -0.89 -0.55 8.40 6.74 2evnA16 ASP 21 HA 0.00 0.26 0.61 -0.75 4.63 4.75 2evnA16 ASP 21 HB2 -0.05 0.03 -0.01 -0.04 2.71 2.64 2evnA16 ASP 21 HB3 -0.01 -0.13 0.01 -0.04 2.70 2.53 2evnA16 HIS 22 H -0.15 0.35 -0.14 -0.55 8.41 7.93 2evnA16 HIS 22 HA 0.10 0.08 0.29 -0.75 4.63 4.35 2evnA16 HIS 22 HB2 0.03 0.21 -0.07 -0.04 3.26 3.39 2evnA16 HIS 22 HB3 0.04 -0.03 0.10 -0.04 3.20 3.26 2evnA16 HIS 22 HD2 0.00 0.11 -0.33 -0.04 6.97 6.70 2evnA16 HIS 22 HE1 0.01 -0.04 -0.06 -0.04 7.75 7.63 2evnA16 GLU 23 H 0.10 -0.01 -1.12 -0.55 8.60 7.03 2evnA16 GLU 23 HA 0.25 0.23 0.74 -0.75 4.29 4.76 2evnA16 GLU 23 HB2 0.09 -0.10 -0.03 -0.04 2.09 2.01 2evnA16 GLU 23 HB3 0.17 -0.05 0.10 -0.04 1.99 2.17 2evnA16 GLU 23 HG2 0.13 0.05 -0.05 -0.04 2.34 2.43 2evnA16 GLU 23 HG3 0.06 0.27 -0.02 -0.04 2.34 2.61 2evnA16 ALA 24 H 0.11 -0.01 -0.19 -0.55 8.40 7.76 2evnA16 ALA 24 HA -0.19 0.24 0.73 -0.75 4.34 4.37 2evnA16 ALA 24 HB3 -0.04 -0.02 0.12 -0.04 1.41 1.43 2evnA16 PHE 25 H -0.46 0.40 0.29 -0.55 8.34 8.02 2evnA16 PHE 25 HA 0.06 0.20 1.03 -0.75 4.62 5.15 2evnA16 PHE 25 HB2 -0.00 0.07 -0.04 -0.04 3.15 3.14 2evnA16 PHE 25 HB3 0.03 0.00 -0.19 -0.04 3.06 2.85 2evnA16 PHE 25 HD2 -0.06 0.05 -0.44 -0.04 7.28 6.79 2evnA16 PHE 25 HE2 -0.40 0.02 -0.14 -0.04 7.38 6.83 2evnA16 PHE 25 HZ -0.20 -0.01 -0.09 -0.04 7.32 6.98 2evnA16 ILE 26 H 0.26 0.71 0.42 -0.55 8.25 9.09 2evnA16 ILE 26 HA 0.16 0.41 1.00 -0.75 4.18 4.99 2evnA16 ILE 26 HB 0.17 -0.12 -0.05 -0.04 1.89 1.85 2evnA16 ILE 26 HG12 0.11 -0.03 0.12 -0.04 1.49 1.65 2evnA16 ILE 26 HG13 0.06 -0.12 -0.43 -0.04 1.21 0.68 2evnA16 ILE 26 HG23 0.30 0.06 -0.14 -0.04 0.93 1.10 2evnA16 ILE 26 HD13 0.10 0.02 -0.20 -0.04 0.88 0.75 2evnA16 GLU 27 H 0.15 0.55 0.33 -0.55 8.60 9.07 2evnA16 GLU 27 HA -0.07 0.21 1.08 -0.75 4.29 4.75 2evnA16 GLU 27 HB2 0.08 0.10 0.21 -0.04 2.09 2.44 2evnA16 GLU 27 HB3 0.01 -0.06 0.11 -0.04 1.99 2.01 2evnA16 GLU 27 HG2 -0.12 0.19 0.10 -0.04 2.34 2.47 2evnA16 GLU 27 HG3 -0.09 -0.08 -0.07 -0.04 2.34 2.06 2evnA16 TYR 28 H -0.27 0.54 0.41 -0.55 8.29 8.42 2evnA16 TYR 28 HA -0.02 0.21 0.61 -0.75 4.56 4.61 2evnA16 TYR 28 HB2 -0.05 -0.07 -0.11 -0.04 3.06 2.79 2evnA16 TYR 28 HB3 -0.07 0.01 -0.01 -0.04 2.98 2.88 2evnA16 TYR 28 HD2 -0.17 -0.06 -0.41 -0.04 7.15 6.48 2evnA16 TYR 28 HE2 -0.88 -0.04 -0.25 -0.04 6.85 5.64 2evnA16 LYS 29 H 0.15 0.45 0.37 -0.55 8.42 8.84 2evnA16 LYS 29 HA 0.06 0.19 0.62 -0.75 4.32 4.43 2evnA16 LYS 29 HB2 0.03 0.01 0.07 -0.04 1.87 1.94 2evnA16 LYS 29 HB3 0.00 0.09 0.02 -0.04 1.79 1.86 2evnA16 LYS 29 HG2 0.06 -0.08 -0.01 -0.04 1.46 1.38 2evnA16 LYS 29 HG3 0.03 -0.00 -0.08 -0.04 1.46 1.38 2evnA16 LYS 29 HD2 0.05 -0.00 -0.04 -0.04 1.69 1.66 2evnA16 LYS 29 HD3 0.04 -0.04 -0.01 -0.04 1.68 1.62 2evnA16 LYS 29 HE2 0.02 -0.01 -0.04 -0.04 2.99 2.92 2evnA16 LYS 29 HE3 0.00 0.08 -0.08 -0.04 2.99 2.95 2evnA16 MET 30 H 0.08 0.19 0.11 -0.55 8.47 8.31 2evnA16 MET 30 HA 0.08 0.34 0.93 -0.75 4.52 5.12 2evnA16 MET 30 HB2 0.07 -0.01 0.15 -0.04 2.15 2.32 2evnA16 MET 30 HB3 0.06 0.00 -0.10 -0.04 2.03 1.96 2evnA16 MET 30 HG2 0.11 0.03 -0.21 -0.04 2.63 2.51 2evnA16 MET 30 HG3 0.17 -0.07 -0.07 -0.04 2.56 2.54 2evnA16 MET 30 HE3 0.04 0.03 -0.11 -0.04 2.10 2.02 2evnA16 ARG 31 H 0.05 0.98 0.42 -0.55 8.46 9.36 2evnA16 ARG 31 HA 0.04 0.11 0.59 -0.75 4.34 4.32 2evnA16 ARG 31 HB2 0.05 0.06 0.05 -0.04 1.90 2.01 2evnA16 ARG 31 HB3 0.04 -0.06 0.11 -0.04 1.80 1.85 2evnA16 ARG 31 HG2 0.04 -0.01 -0.03 -0.04 1.67 1.63 2evnA16 ARG 31 HG3 0.05 0.07 -0.03 -0.04 1.67 1.72 2evnA16 ARG 31 HD2 0.05 0.02 -0.06 -0.04 3.22 3.19 2evnA16 ARG 31 HD3 0.04 -0.00 -0.01 -0.04 3.22 3.20 2evnA16 ASN 32 H 0.03 0.18 0.17 -0.55 8.53 8.36 2evnA16 ASN 32 HA 0.03 0.08 0.38 -0.75 4.76 4.50 2evnA16 ASN 32 HB2 0.04 0.00 -0.10 -0.04 2.88 2.77 2evnA16 ASN 32 HB3 0.04 0.05 0.13 -0.04 2.79 2.96 2evnA16 ASN 32 HD21 0.03 0.00 -0.03 -0.04 7.03 7.00 2evnA16 ASN 32 HD22 0.03 0.03 -0.00 -0.04 7.74 7.76 2evnA16 ASN 33 H 0.03 0.08 -0.02 -0.55 8.53 8.08 2evnA16 ASN 33 HA 0.03 0.01 0.27 -0.75 4.76 4.32 2evnA16 ASN 33 HB2 0.03 -0.08 -0.18 -0.04 2.88 2.60 2evnA16 ASN 33 HB3 0.03 0.26 -0.02 -0.04 2.79 3.01 2evnA16 ASN 33 HD21 0.03 0.09 -0.05 -0.04 7.03 7.06 2evnA16 ASN 33 HD22 0.03 -0.03 0.03 -0.04 7.74 7.73 2evnA16 GLY 34 H 0.04 0.01 -1.36 -0.55 8.43 6.57 2evnA16 GLY 34 HA2 0.05 -0.08 0.03 -0.51 4.01 3.50 2evnA16 GLY 34 HA3 0.05 0.17 0.79 -0.51 4.01 4.51 2evnA16 LYS 35 H 0.04 0.42 0.11 -0.55 8.42 8.44 2evnA16 LYS 35 HA 0.06 0.22 0.92 -0.75 4.32 4.76 2evnA16 LYS 35 HB2 0.04 -0.02 0.10 -0.04 1.87 1.94 2evnA16 LYS 35 HB3 0.04 -0.02 0.13 -0.04 1.79 1.91 2evnA16 LYS 35 HG2 0.04 0.13 -0.15 -0.04 1.46 1.44 2evnA16 LYS 35 HG3 0.04 -0.07 -0.00 -0.04 1.46 1.38 2evnA16 LYS 35 HD2 0.05 -0.01 0.02 -0.04 1.69 1.71 2evnA16 LYS 35 HD3 0.05 0.20 -0.22 -0.04 1.68 1.67 2evnA16 LYS 35 HE2 0.05 -0.00 -0.05 -0.04 2.99 2.94 2evnA16 LYS 35 HE3 0.04 0.01 -0.16 -0.04 2.99 2.84 2evnA16 VAL 36 H 0.05 0.32 0.12 -0.55 8.24 8.18 2evnA16 VAL 36 HA 0.05 0.39 0.81 -0.75 4.13 4.62 2evnA16 VAL 36 HB 0.05 -0.18 -0.05 -0.04 2.12 1.90 2evnA16 VAL 36 HG13 0.06 -0.01 -0.48 -0.04 0.97 0.50 2evnA16 VAL 36 HG23 0.05 0.02 -0.24 -0.04 0.95 0.74 2evnA16 MET 37 H 0.03 1.12 0.33 -0.55 8.47 9.40 2evnA16 MET 37 HA 0.04 0.16 0.84 -0.75 4.52 4.81 2evnA16 MET 37 HB2 -0.06 0.10 0.12 -0.04 2.15 2.27 2evnA16 MET 37 HB3 -0.19 -0.06 -0.10 -0.04 2.03 1.64 2evnA16 MET 37 HG2 -0.09 -0.03 -0.18 -0.04 2.63 2.29 2evnA16 MET 37 HG3 -0.02 0.05 -0.19 -0.04 2.56 2.36 2evnA16 MET 37 HE3 -0.97 -0.02 -0.10 -0.04 2.10 0.96 2evnA16 ASP 38 H 0.08 0.96 0.45 -0.55 8.40 9.33 2evnA16 ASP 38 HA 0.05 0.22 0.93 -0.75 4.63 5.07 2evnA16 ASP 38 HB2 0.05 -0.02 0.10 -0.04 2.71 2.81 2evnA16 ASP 38 HB3 0.07 -0.04 0.30 -0.04 2.70 2.99 2evnA16 LEU 39 H 0.01 0.56 0.30 -0.55 8.37 8.70 2evnA16 LEU 39 HA 0.08 0.29 0.72 -0.75 4.35 4.69 2evnA16 LEU 39 HB2 -0.08 -0.13 0.19 -0.04 1.64 1.57 2evnA16 LEU 39 HB3 -0.06 -0.07 0.02 -0.04 1.64 1.49 2evnA16 LEU 39 HG -0.15 0.07 -0.03 -0.04 1.64 1.49 2evnA16 LEU 39 HD13 -0.15 0.02 -0.26 -0.04 0.93 0.49 2evnA16 LEU 39 HD23 -0.66 -0.03 -0.06 -0.04 0.89 0.11 2evnA16 VAL 40 H 0.11 0.94 0.20 -0.55 8.24 8.94 2evnA16 VAL 40 HA 0.09 -0.03 0.85 -0.75 4.13 4.29 2evnA16 VAL 40 HB 0.08 0.03 -0.04 -0.04 2.12 2.16 2evnA16 VAL 40 HG13 0.10 -0.00 -0.12 -0.04 0.97 0.90 2evnA16 VAL 40 HG23 0.06 0.07 -0.23 -0.04 0.95 0.82 2evnA16 HIS 41 H 0.14 0.07 0.03 -0.55 8.41 8.10 2evnA16 HIS 41 HA 0.07 0.01 0.39 -0.75 4.63 4.35 2evnA16 HIS 41 HB2 0.06 -0.03 -0.23 -0.04 3.26 3.03 2evnA16 HIS 41 HB3 0.13 0.19 -0.01 -0.04 3.20 3.47 2evnA16 HIS 41 HD2 0.04 0.13 -0.67 -0.04 6.97 6.42 2evnA16 HIS 41 HE1 -0.06 0.01 -0.06 -0.04 7.75 7.60 2evnA16 THR 42 H 0.21 0.01 0.18 -0.55 8.28 8.14 2evnA16 THR 42 HA 0.13 0.30 1.05 -0.75 4.39 5.12 2evnA16 THR 42 HB 0.18 -0.01 0.13 -0.04 4.32 4.58 2evnA16 THR 42 HG23 0.34 -0.03 0.11 -0.04 1.22 1.60 2evnA16 TYR 43 H -0.03 0.57 0.34 -0.55 8.29 8.61 2evnA16 TYR 43 HA -0.08 0.11 0.78 -0.75 4.56 4.62 2evnA16 TYR 43 HB2 -0.34 0.05 -0.23 -0.04 3.06 2.50 2evnA16 TYR 43 HB3 -1.12 -0.05 0.05 -0.04 2.98 1.82 2evnA16 TYR 43 HD2 -0.18 0.09 0.05 -0.04 7.15 7.06 2evnA16 TYR 43 HE2 0.02 -0.00 0.00 -0.04 6.85 6.83 2evnA16 VAL 44 H -0.64 0.30 0.15 -0.55 8.24 7.50 2evnA16 VAL 44 HA -0.21 0.13 0.66 -0.75 4.13 3.96 2evnA16 VAL 44 HB -0.07 -0.04 -0.18 -0.04 2.12 1.79 2evnA16 VAL 44 HG13 -0.09 -0.02 -0.04 -0.04 0.97 0.77 2evnA16 VAL 44 HG23 -0.03 0.02 -0.08 -0.04 0.95 0.82 2evnA16 PRO 45 HA -0.17 0.19 0.47 -0.51 4.44 4.41 2evnA16 PRO 45 HB2 0.38 -0.08 0.07 -0.04 2.28 2.61 2evnA16 PRO 45 HB3 0.15 0.18 0.10 -0.04 2.02 2.41 2evnA16 PRO 45 HG2 0.25 -0.08 -0.04 -0.04 2.03 2.13 2evnA16 PRO 45 HG3 0.15 0.07 -0.07 -0.04 2.03 2.14 2evnA16 PRO 45 HD2 -0.02 0.02 0.06 -0.04 3.68 3.70 2evnA16 PRO 45 HD3 -0.05 0.37 -0.42 -0.04 3.65 3.51 2evnA16 SER 46 H -0.15 0.23 0.17 -0.55 8.46 8.16 2evnA16 SER 46 HA -0.13 0.09 0.34 -0.75 4.49 4.04 2evnA16 SER 46 HB2 -0.25 0.08 0.07 -0.04 3.95 3.81 2evnA16 SER 46 HB3 -0.17 0.05 0.14 -0.04 3.93 3.91 2evnA16 PHE 47 H -0.09 -0.02 -0.59 -0.55 8.34 7.09 2evnA16 PHE 47 HA -0.01 0.14 0.40 -0.75 4.62 4.40 2evnA16 PHE 47 HB2 -0.02 -0.06 -0.04 -0.04 3.15 3.00 2evnA16 PHE 47 HB3 -0.01 0.07 0.02 -0.04 3.06 3.09 2evnA16 PHE 47 HD2 -0.01 -0.02 -0.01 -0.04 7.28 7.20 2evnA16 PHE 47 HE2 0.01 0.03 0.00 -0.04 7.38 7.38 2evnA16 PHE 47 HZ 0.01 0.04 0.00 -0.04 7.32 7.33 2evnA16 LYS 48 H 0.08 0.43 -0.29 -0.55 8.42 8.09 2evnA16 LYS 48 HA 0.05 0.30 0.79 -0.75 4.32 4.71 2evnA16 LYS 48 HB2 0.04 -0.03 -0.00 -0.04 1.87 1.83 2evnA16 LYS 48 HB3 0.03 -0.17 0.15 -0.04 1.79 1.76 2evnA16 LYS 48 HG2 0.04 0.11 -0.09 -0.04 1.46 1.49 2evnA16 LYS 48 HG3 0.09 -0.03 -0.48 -0.04 1.46 1.01 2evnA16 LYS 48 HD2 0.00 -0.09 -0.03 -0.04 1.69 1.53 2evnA16 LYS 48 HD3 0.00 0.09 -0.07 -0.04 1.68 1.65 2evnA16 LYS 48 HE2 0.03 -0.02 -0.06 -0.04 2.99 2.90 2evnA16 LYS 48 HE3 -0.01 -0.08 -0.04 -0.04 2.99 2.82 2evnA16 ARG 49 H -0.01 0.28 -0.26 -0.55 8.46 7.91 2evnA16 ARG 49 HA -0.04 -0.05 0.35 -0.75 4.34 3.85 2evnA16 ARG 49 HB2 -0.03 0.10 0.10 -0.04 1.90 2.02 2evnA16 ARG 49 HB3 -0.03 0.02 -0.04 -0.04 1.80 1.70 2evnA16 ARG 49 HG2 -0.09 0.01 -0.25 -0.04 1.67 1.29 2evnA16 ARG 49 HG3 -0.08 0.01 -0.03 -0.04 1.67 1.53 2evnA16 ARG 49 HD2 -0.15 0.02 -0.12 -0.04 3.22 2.93 2evnA16 ARG 49 HD3 -0.17 -0.00 -0.07 -0.04 3.22 2.94 2evnA16 GLY 50 H 0.06 0.08 0.23 -0.55 8.43 8.25 2evnA16 GLY 50 HA2 0.24 -0.06 0.32 -0.51 4.01 4.00 2evnA16 GLY 50 HA3 0.12 0.15 0.32 -0.51 4.01 4.09 2evnA16 LEU 51 H 0.07 0.36 -0.51 -0.55 8.37 7.74 2evnA16 LEU 51 HA 0.07 0.22 0.49 -0.75 4.35 4.38 2evnA16 LEU 51 HB2 0.05 0.07 -0.09 -0.04 1.64 1.62 2evnA16 LEU 51 HB3 0.05 -0.17 0.09 -0.04 1.64 1.56 2evnA16 LEU 51 HG 0.04 0.08 0.07 -0.04 1.64 1.79 2evnA16 LEU 51 HD13 0.03 0.01 0.02 -0.04 0.93 0.95 2evnA16 LEU 51 HD23 0.03 -0.02 -0.18 -0.04 0.89 0.69 2evnA16 GLY 52 H 0.10 -0.06 -0.16 -0.55 8.43 7.77 2evnA16 GLY 52 HA2 -0.05 0.05 0.29 -0.51 4.01 3.79 2evnA16 GLY 52 HA3 0.05 0.38 0.72 -0.51 4.01 4.65 2evnA16 LEU 53 H 0.05 0.20 -0.05 -0.55 8.37 8.03 2evnA16 LEU 53 HA 0.06 0.15 0.30 -0.75 4.35 4.11 2evnA16 LEU 53 HB2 0.01 0.10 0.09 -0.04 1.64 1.80 2evnA16 LEU 53 HB3 0.02 -0.01 0.08 -0.04 1.64 1.68 2evnA16 LEU 53 HG -0.01 0.03 -0.01 -0.04 1.64 1.60 2evnA16 LEU 53 HD13 -0.00 -0.02 -0.16 -0.04 0.93 0.71 2evnA16 LEU 53 HD23 -0.04 -0.00 -0.01 -0.04 0.89 0.80 2evnA16 ALA 54 H 0.06 0.05 -0.17 -0.55 8.40 7.80 2evnA16 ALA 54 HA 0.05 0.16 0.28 -0.75 4.34 4.08 2evnA16 ALA 54 HB3 0.21 0.01 -0.05 -0.04 1.41 1.54 2evnA16 SER 55 H -0.10 0.07 -0.28 -0.55 8.46 7.60 2evnA16 SER 55 HA -0.17 0.01 0.51 -0.75 4.49 4.08 2evnA16 SER 55 HB2 -2.46 -0.05 0.09 -0.04 3.95 1.49 2evnA16 SER 55 HB3 -0.79 0.24 0.13 -0.04 3.93 3.47 2evnA16 HIS 56 H -0.07 0.58 -0.12 -0.55 8.41 8.25 2evnA16 HIS 56 HA -0.12 0.05 0.30 -0.75 4.63 4.11 2evnA16 HIS 56 HB2 -0.08 -0.04 0.11 -0.04 3.26 3.22 2evnA16 HIS 56 HB3 -0.07 -0.02 -0.09 -0.04 3.20 2.98 2evnA16 HIS 56 HD2 -0.07 -0.05 -0.20 -0.04 6.97 6.61 2evnA16 HIS 56 HE1 -0.01 0.09 -0.00 -0.04 7.75 7.79 2evnA16 LEU 57 H 0.02 0.40 -0.49 -0.55 8.37 7.75 2evnA16 LEU 57 HA 0.03 0.06 0.48 -0.75 4.35 4.17 2evnA16 LEU 57 HB2 0.05 0.18 0.14 -0.04 1.64 1.98 2evnA16 LEU 57 HB3 0.11 -0.01 -0.08 -0.04 1.64 1.61 2evnA16 LEU 57 HG 0.04 0.26 -0.04 -0.04 1.64 1.86 2evnA16 LEU 57 HD13 0.01 -0.07 -0.15 -0.04 0.93 0.68 2evnA16 LEU 57 HD23 0.08 -0.00 -0.17 -0.04 0.89 0.76 2evnA16 CYS 58 H -0.03 0.40 -0.03 -0.55 8.50 8.29 2evnA16 CYS 58 HA -0.15 0.04 0.40 -0.75 4.58 4.11 2evnA16 CYS 58 HB2 -0.00 -0.06 0.13 -0.04 2.97 3.00 2evnA16 CYS 58 HB3 -0.07 0.10 0.19 -0.04 2.97 3.14 2evnA16 VAL 59 H -0.19 0.93 -0.08 -0.55 8.24 8.35 2evnA16 VAL 59 HA -0.20 0.03 0.39 -0.75 4.13 3.60 2evnA16 VAL 59 HB -0.24 0.03 0.03 -0.04 2.12 1.90 2evnA16 VAL 59 HG13 -0.26 0.01 -0.11 -0.04 0.97 0.56 2evnA16 VAL 59 HG23 -0.15 0.03 -0.10 -0.04 0.95 0.69 2evnA16 ALA 60 H -0.21 0.39 -0.48 -0.55 8.40 7.55 2evnA16 ALA 60 HA -0.30 0.03 0.36 -0.75 4.34 3.68 2evnA16 ALA 60 HB3 -0.48 0.06 0.07 -0.04 1.41 1.02 2evnA16 ALA 61 H -0.27 0.35 -0.41 -0.55 8.40 7.53 2evnA16 ALA 61 HA 0.03 0.07 0.47 -0.75 4.34 4.15 2evnA16 ALA 61 HB3 -0.18 0.04 -0.01 -0.04 1.41 1.22 2evnA16 PHE 62 H -0.55 0.31 -0.27 -0.55 8.34 7.28 2evnA16 PHE 62 HA -0.23 0.03 0.45 -0.75 4.62 4.11 2evnA16 PHE 62 HB2 -1.26 0.24 0.22 -0.04 3.15 2.30 2evnA16 PHE 62 HB3 -1.29 -0.00 -0.05 -0.04 3.06 1.68 2evnA16 PHE 62 HD2 -0.67 -0.02 -0.04 -0.04 7.28 6.51 2evnA16 PHE 62 HE2 -0.14 -0.04 -0.17 -0.04 7.38 6.99 2evnA16 PHE 62 HZ -0.01 -0.05 -0.14 -0.04 7.32 7.07 2evnA16 GLU 63 H -0.27 0.70 -0.09 -0.55 8.60 8.38 2evnA16 GLU 63 HA 0.07 0.02 0.26 -0.75 4.29 3.88 2evnA16 GLU 63 HB2 -0.17 0.14 0.07 -0.04 2.09 2.09 2evnA16 GLU 63 HB3 -0.03 -0.03 0.00 -0.04 1.99 1.90 2evnA16 GLU 63 HG2 0.02 -0.03 -0.02 -0.04 2.34 2.26 2evnA16 GLU 63 HG3 -0.20 0.26 -0.08 -0.04 2.34 2.27 2evnA16 HIS 64 H -0.08 0.28 -0.61 -0.55 8.41 7.45 2evnA16 HIS 64 HA -0.11 0.05 0.37 -0.75 4.63 4.18 2evnA16 HIS 64 HB2 -0.22 0.05 0.05 -0.04 3.26 3.10 2evnA16 HIS 64 HB3 -0.19 0.08 0.11 -0.04 3.20 3.15 2evnA16 HIS 64 HD2 -0.25 0.02 -0.23 -0.04 6.97 6.46 2evnA16 HIS 64 HE1 -0.53 -0.03 -0.05 -0.04 7.75 7.09 2evnA16 ALA 65 H 0.01 0.55 -0.05 -0.55 8.40 8.38 2evnA16 ALA 65 HA 0.02 0.02 0.32 -0.75 4.34 3.94 2evnA16 ALA 65 HB3 0.03 0.01 -0.04 -0.04 1.41 1.37 2evnA16 SER 66 H 0.10 0.66 0.00 -0.55 8.46 8.68 2evnA16 SER 66 HA 0.10 0.07 0.36 -0.75 4.49 4.27 2evnA16 SER 66 HB2 0.29 -0.03 0.05 -0.04 3.95 4.22 2evnA16 SER 66 HB3 0.22 0.04 -0.04 -0.04 3.93 4.11 2evnA16 SER 67 H 0.02 0.27 -0.68 -0.55 8.46 7.52 2evnA16 SER 67 HA 0.01 0.01 0.43 -0.75 4.49 4.19 2evnA16 SER 67 HB2 -0.02 0.24 0.18 -0.04 3.95 4.32 2evnA16 SER 67 HB3 -0.09 0.12 0.12 -0.04 3.93 4.04 2evnA16 HIS 68 H 0.03 0.37 -0.25 -0.55 8.41 8.02 2evnA16 HIS 68 HA -0.05 0.13 0.78 -0.75 4.63 4.74 2evnA16 HIS 68 HB2 -0.17 -0.01 0.04 -0.04 3.26 3.08 2evnA16 HIS 68 HB3 -0.08 -0.00 0.08 -0.04 3.20 3.16 2evnA16 HIS 68 HD2 -0.05 -0.02 0.01 -0.04 6.97 6.86 2evnA16 HIS 68 HE1 0.01 -0.02 0.02 -0.04 7.75 7.72 2evnA16 SER 69 H 0.02 0.25 -0.48 -0.55 8.46 7.70 2evnA16 SER 69 HA 0.02 0.04 0.26 -0.75 4.49 4.06 2evnA16 SER 69 HB2 -0.05 -0.03 -0.14 -0.04 3.95 3.69 2evnA16 SER 69 HB3 -0.06 0.13 0.05 -0.04 3.93 4.02 2evnA16 ILE 70 H 0.07 0.61 -0.18 -0.55 8.25 8.20 2evnA16 ILE 70 HA 0.08 0.15 0.70 -0.75 4.18 4.35 2evnA16 ILE 70 HB 0.06 -0.19 0.03 -0.04 1.89 1.75 2evnA16 ILE 70 HG12 0.17 0.06 -0.06 -0.04 1.49 1.62 2evnA16 ILE 70 HG13 0.20 0.02 -0.19 -0.04 1.21 1.20 2evnA16 ILE 70 HG23 0.05 0.07 -0.11 -0.04 0.93 0.89 2evnA16 ILE 70 HD13 -0.04 -0.03 -0.07 -0.04 0.88 0.69 2evnA16 SER 71 H 0.06 0.46 0.34 -0.55 8.46 8.78 2evnA16 SER 71 HA 0.08 0.18 0.85 -0.75 4.49 4.86 2evnA16 SER 71 HB2 0.05 -0.08 0.14 -0.04 3.95 4.02 2evnA16 SER 71 HB3 0.06 0.16 0.23 -0.04 3.93 4.34 2evnA16 ILE 72 H 0.10 0.95 0.28 -0.55 8.25 9.03 2evnA16 ILE 72 HA 0.05 0.08 0.94 -0.75 4.18 4.50 2evnA16 ILE 72 HB 0.24 -0.01 -0.16 -0.04 1.89 1.91 2evnA16 ILE 72 HG12 -0.00 0.01 -0.13 -0.04 1.49 1.33 2evnA16 ILE 72 HG13 0.11 0.09 -0.55 -0.04 1.21 0.82 2evnA16 ILE 72 HG23 -0.01 0.00 -0.16 -0.04 0.93 0.71 2evnA16 ILE 72 HD13 0.06 -0.00 -0.18 -0.04 0.88 0.71 2evnA16 ILE 73 H 0.05 0.80 0.20 -0.55 8.25 8.75 2evnA16 ILE 73 HA 0.11 0.19 0.62 -0.75 4.18 4.34 2evnA16 ILE 73 HB 0.06 -0.08 0.04 -0.04 1.89 1.87 2evnA16 ILE 73 HG12 0.08 0.05 -0.47 -0.04 1.49 1.11 2evnA16 ILE 73 HG13 0.07 -0.05 -0.09 -0.04 1.21 1.09 2evnA16 ILE 73 HG23 0.06 -0.02 -0.16 -0.04 0.93 0.77 2evnA16 ILE 73 HD13 0.12 0.03 0.09 -0.04 0.88 1.07 2evnA16 PRO 74 HA 0.01 0.10 0.77 -0.51 4.44 4.80 2evnA16 PRO 74 HB2 0.09 -0.11 0.00 -0.04 2.28 2.22 2evnA16 PRO 74 HB3 -0.01 0.06 0.01 -0.04 2.02 2.03 2evnA16 PRO 74 HG2 0.19 0.06 -0.00 -0.04 2.03 2.24 2evnA16 PRO 74 HG3 0.26 0.11 -0.08 -0.04 2.03 2.29 2evnA16 PRO 74 HD2 0.11 0.13 0.12 -0.04 3.68 4.00 2evnA16 PRO 74 HD3 0.15 0.24 0.01 -0.04 3.65 4.01 2evnA16 SER 75 H 0.05 0.57 0.32 -0.55 8.46 8.85 2evnA16 SER 75 HA 0.05 0.13 0.68 -0.75 4.49 4.60 2evnA16 SER 75 HB2 0.05 0.06 0.08 -0.04 3.95 4.09 2evnA16 SER 75 HB3 0.06 0.03 0.19 -0.04 3.93 4.17 2evnA16 CYS 76 H 0.07 0.46 -0.04 -0.55 8.50 8.44 2evnA16 CYS 76 HA 0.14 0.04 0.59 -0.75 4.58 4.59 2evnA16 CYS 76 HB2 0.07 0.05 -0.02 -0.04 2.97 3.04 2evnA16 CYS 76 HB3 0.17 -0.05 0.17 -0.04 2.97 3.22 2evnA16 SER 77 H 0.09 0.45 -1.31 -0.55 8.46 7.15 2evnA16 SER 77 HA 0.09 -0.02 0.19 -0.75 4.49 3.99 2evnA16 SER 77 HB2 0.07 0.03 0.03 -0.04 3.95 4.04 2evnA16 SER 77 HB3 0.07 -0.04 0.15 -0.04 3.93 4.06 2evnA16 TYR 78 H 0.21 0.10 -0.71 -0.55 8.29 7.34 2evnA16 TYR 78 HA 0.00 0.11 0.67 -0.75 4.56 4.59 2evnA16 TYR 78 HB2 0.02 0.06 0.11 -0.04 3.06 3.21 2evnA16 TYR 78 HB3 0.06 -0.01 0.11 -0.04 2.98 3.10 2evnA16 TYR 78 HD2 0.05 0.01 0.01 -0.04 7.15 7.19 2evnA16 TYR 78 HE2 0.12 -0.03 -0.08 -0.04 6.85 6.82 2evnA16 VAL 79 H 0.12 0.69 0.18 -0.55 8.24 8.68 2evnA16 VAL 79 HA -0.10 0.02 0.47 -0.75 4.13 3.76 2evnA16 VAL 79 HB 0.14 0.05 0.04 -0.04 2.12 2.31 2evnA16 VAL 79 HG13 0.28 0.01 -0.13 -0.04 0.97 1.09 2evnA16 VAL 79 HG23 0.28 -0.01 0.03 -0.04 0.95 1.21 2evnA16 SER 80 H 0.07 0.12 -0.34 -0.55 8.46 7.77 2evnA16 SER 80 HA 0.15 0.09 0.13 -0.75 4.49 4.11 2evnA16 SER 80 HB2 0.07 0.07 0.07 -0.04 3.95 4.12 2evnA16 SER 80 HB3 0.10 0.12 -0.41 -0.04 3.93 3.70 2evnA16 ASP 81 H -0.02 0.53 -0.34 -0.55 8.40 8.02 2evnA16 ASP 81 HA 0.00 -0.19 0.32 -0.75 4.63 4.01 2evnA16 ASP 81 HB2 0.04 -0.00 0.16 -0.04 2.71 2.86 2evnA16 ASP 81 HB3 -0.04 0.08 0.18 -0.04 2.70 2.87 2evnA16 THR 82 H -0.28 0.30 -0.09 -0.55 8.28 7.65 2evnA16 THR 82 HA -0.16 0.17 0.81 -0.75 4.39 4.45 2evnA16 THR 82 HB -0.30 -0.02 0.08 -0.04 4.32 4.04 2evnA16 THR 82 HG23 -1.27 0.08 0.13 -0.04 1.22 0.12 2evnA16 PHE 83 H -0.37 0.40 0.13 -0.55 8.34 7.95 2evnA16 PHE 83 HA -0.01 0.05 0.26 -0.75 4.62 4.17 2evnA16 PHE 83 HB2 -0.02 0.11 0.09 -0.04 3.15 3.29 2evnA16 PHE 83 HB3 0.03 0.00 -0.01 -0.04 3.06 3.04 2evnA16 PHE 83 HD2 -0.12 -0.02 0.05 -0.04 7.28 7.16 2evnA16 PHE 83 HE2 -0.20 -0.00 -0.05 -0.04 7.38 7.09 2evnA16 PHE 83 HZ 0.05 -0.06 -0.04 -0.04 7.32 7.23 2evnA16 LEU 84 H 0.12 0.30 -0.14 -0.55 8.37 8.10 2evnA16 LEU 84 HA 0.20 0.06 0.29 -0.75 4.35 4.14 2evnA16 LEU 84 HB2 0.09 0.43 0.27 -0.04 1.64 2.38 2evnA16 LEU 84 HB3 0.08 0.38 0.16 -0.04 1.64 2.22 2evnA16 LEU 84 HG 0.26 -0.16 -0.13 -0.04 1.64 1.57 2evnA16 LEU 84 HD13 0.21 -0.03 -0.19 -0.04 0.93 0.88 2evnA16 LEU 84 HD23 0.17 0.02 -0.06 -0.04 0.89 0.98 2evnA16 PRO 85 HA -0.03 0.05 0.48 -0.51 4.44 4.44 2evnA16 PRO 85 HB2 -0.02 0.08 -0.06 -0.04 2.28 2.23 2evnA16 PRO 85 HB3 -0.04 -0.06 0.07 -0.04 2.02 1.94 2evnA16 PRO 85 HG2 -0.04 0.28 0.15 -0.04 2.03 2.37 2evnA16 PRO 85 HG3 -0.05 -0.16 0.05 -0.04 2.03 1.83 2evnA16 PRO 85 HD2 -0.01 0.11 -0.82 -0.04 3.68 2.92 2evnA16 PRO 85 HD3 0.01 0.26 0.03 -0.04 3.65 3.90 2evnA16 ARG 86 H 0.05 0.20 -0.55 -0.55 8.46 7.61 2evnA16 ARG 86 HA 0.02 0.02 0.46 -0.75 4.34 4.08 2evnA16 ARG 86 HB2 0.07 0.05 0.09 -0.04 1.90 2.07 2evnA16 ARG 86 HB3 0.16 0.13 0.18 -0.04 1.80 2.22 2evnA16 ARG 86 HG2 0.08 0.01 -0.12 -0.04 1.67 1.60 2evnA16 ARG 86 HG3 0.06 -0.03 0.06 -0.04 1.67 1.72 2evnA16 ARG 86 HD2 0.13 -0.02 -0.03 -0.04 3.22 3.26 2evnA16 ARG 86 HD3 0.28 -0.06 -0.03 -0.04 3.22 3.37 2evnA16 ASN 87 H 0.07 0.46 -0.22 -0.55 8.53 8.29 2evnA16 ASN 87 HA -0.07 0.16 0.53 -0.75 4.76 4.63 2evnA16 ASN 87 HB2 -0.08 -0.07 0.09 -0.04 2.88 2.77 2evnA16 ASN 87 HB3 0.02 0.07 -0.02 -0.04 2.79 2.81 2evnA16 ASN 87 HD21 0.11 0.01 -0.21 -0.04 7.03 6.89 2evnA16 ASN 87 HD22 0.15 -0.14 -0.05 -0.04 7.74 7.65 2evnA16 PRO 88 HA -0.12 0.15 0.46 -0.51 4.44 4.42 2evnA16 PRO 88 HB2 -0.13 -0.04 0.24 -0.04 2.28 2.32 2evnA16 PRO 88 HB3 -0.08 0.02 0.12 -0.04 2.02 2.04 2evnA16 PRO 88 HG2 -0.08 -0.03 0.05 -0.04 2.03 1.93 2evnA16 PRO 88 HG3 -0.06 0.12 0.06 -0.04 2.03 2.11 2evnA16 PRO 88 HD2 -0.13 0.04 -0.00 -0.04 3.68 3.54 2evnA16 PRO 88 HD3 -0.07 0.24 -0.31 -0.04 3.65 3.47 2evnA16 SER 89 H -0.83 0.62 -0.20 -0.55 8.46 7.50 2evnA16 SER 89 HA -0.50 0.18 0.55 -0.75 4.49 3.96 2evnA16 SER 89 HB2 -2.24 0.02 -0.01 -0.04 3.95 1.68 2evnA16 SER 89 HB3 -0.97 0.01 0.08 -0.04 3.93 3.01 2evnA16 TRP 90 H -0.55 0.14 -0.19 -0.55 7.97 6.82 2evnA16 TRP 90 HA -0.23 0.25 0.63 -0.75 4.62 4.52 2evnA16 TRP 90 HB2 -0.85 0.03 -0.03 -0.04 3.23 2.34 2evnA16 TRP 90 HB3 -0.94 -0.01 0.06 -0.04 3.23 2.29 2evnA16 TRP 90 HD1 -0.52 0.06 0.04 -0.04 7.22 6.76 2evnA16 TRP 90 HE1 -0.16 0.04 0.01 -0.04 10.20 10.05 2evnA16 TRP 90 HE3 -0.14 0.07 -0.17 -0.04 7.59 7.30 2evnA16 TRP 90 HZ2 -0.07 -0.00 -0.05 -0.04 7.44 7.28 2evnA16 TRP 90 HZ3 -0.02 0.05 -0.18 -0.04 7.13 6.94 2evnA16 TRP 90 HH2 -0.03 0.02 -0.08 -0.04 7.19 7.06 2evnA16 LYS 91 H -0.14 0.17 -0.37 -0.55 8.42 7.53 2evnA16 LYS 91 HA 0.01 0.04 0.19 -0.75 4.32 3.81 2evnA16 LYS 91 HB2 -0.06 -0.03 0.08 -0.04 1.87 1.82 2evnA16 LYS 91 HB3 -0.07 0.03 0.04 -0.04 1.79 1.75 2evnA16 LYS 91 HG2 -0.03 0.00 -0.15 -0.04 1.46 1.24 2evnA16 LYS 91 HG3 -0.02 0.18 0.17 -0.04 1.46 1.75 2evnA16 LYS 91 HD2 -0.05 -0.05 0.02 -0.04 1.69 1.56 2evnA16 LYS 91 HD3 -0.04 0.02 0.06 -0.04 1.68 1.67 2evnA16 LYS 91 HE2 -0.04 -0.00 0.07 -0.04 2.99 2.97 2evnA16 LYS 91 HE3 -0.06 -0.01 0.07 -0.04 2.99 2.94 2evnA16 PRO 92 HA -0.00 0.07 0.33 -0.51 4.44 4.33 2evnA16 PRO 92 HB2 0.01 0.06 -0.06 -0.04 2.28 2.25 2evnA16 PRO 92 HB3 -0.02 -0.02 0.07 -0.04 2.02 2.01 2evnA16 PRO 92 HG2 0.01 0.05 -0.08 -0.04 2.03 1.96 2evnA16 PRO 92 HG3 -0.05 0.03 0.00 -0.04 2.03 1.98 2evnA16 PRO 92 HD2 -0.08 -0.07 -0.30 -0.04 3.68 3.19 2evnA16 PRO 92 HD3 -0.07 0.11 0.00 -0.04 3.65 3.65 2evnA16 LEU 93 H 0.07 0.23 -0.84 -0.55 8.37 7.29 2evnA16 LEU 93 HA 0.09 0.19 0.78 -0.75 4.35 4.65 2evnA16 LEU 93 HB2 0.22 0.04 0.05 -0.04 1.64 1.91 2evnA16 LEU 93 HB3 0.18 -0.06 0.04 -0.04 1.64 1.76 2evnA16 LEU 93 HG 0.15 -0.06 -0.11 -0.04 1.64 1.58 2evnA16 LEU 93 HD13 0.34 -0.03 0.01 -0.04 0.93 1.20 2evnA16 LEU 93 HD23 0.12 0.09 -0.17 -0.04 0.89 0.88 2evnA16 ILE 94 H 0.10 0.27 -0.03 -0.55 8.25 8.04 2evnA16 ILE 94 HA 0.13 0.33 0.86 -0.75 4.18 4.74 2evnA16 ILE 94 HB 0.20 -0.25 0.10 -0.04 1.89 1.90 2evnA16 ILE 94 HG12 0.13 0.36 -0.13 -0.04 1.49 1.82 2evnA16 ILE 94 HG13 0.14 -0.04 -0.53 -0.04 1.21 0.74 2evnA16 ILE 94 HG23 0.32 0.02 -0.31 -0.04 0.93 0.91 2evnA16 ILE 94 HD13 0.23 -0.02 -0.20 -0.04 0.88 0.86 2evnA16 HIS 95 H 0.23 0.04 0.06 -0.55 8.41 8.19 2evnA16 HIS 95 HA 0.04 0.15 0.66 -0.75 4.63 4.73 2evnA16 HIS 95 HB2 0.07 0.01 0.13 -0.04 3.26 3.43 2evnA16 HIS 95 HB3 0.04 -0.17 0.04 -0.04 3.20 3.07 2evnA16 HIS 95 HD2 0.06 -0.01 -0.01 -0.04 6.97 6.96 2evnA16 HIS 95 HE1 0.07 -0.06 -0.02 -0.04 7.75 7.70 2evnA16 SER 96 H 0.19 0.12 -0.07 -0.55 8.46 8.16 2evnA16 SER 96 HA 0.04 0.05 0.27 -0.75 4.49 4.09 2evnA16 SER 96 HB2 0.02 0.20 -0.08 -0.04 3.95 4.05 2evnA16 SER 96 HB3 -0.02 -0.05 -0.07 -0.04 3.93 3.76 2evnA16 GLU 97 H 0.04 0.21 -0.09 -0.55 8.60 8.21 2evnA16 GLU 97 HA 0.04 0.32 0.71 -0.75 4.29 4.61 2evnA16 GLU 97 HB2 -0.07 0.13 -0.15 -0.04 2.09 1.96 2evnA16 GLU 97 HB3 -0.16 -0.22 0.05 -0.04 1.99 1.63 2evnA16 GLU 97 HG2 -0.02 -0.36 0.11 -0.04 2.34 2.03 2evnA16 GLU 97 HG3 -0.05 0.26 0.13 -0.04 2.34 2.64 2evnA16 VAL 98 H 0.01 0.21 -0.01 -0.55 8.24 7.90 2evnA16 VAL 98 HA 0.07 0.14 0.63 -0.75 4.13 4.22 2evnA16 VAL 98 HB 0.08 0.01 0.08 -0.04 2.12 2.26 2evnA16 VAL 98 HG13 0.32 0.01 0.02 -0.04 0.97 1.29 2evnA16 VAL 98 HG23 0.10 0.01 0.04 -0.04 0.95 1.05 2evnA16 PHE 99 H -0.08 -0.12 -0.07 -0.55 8.34 7.51 2evnA16 PHE 99 HA -0.18 0.20 0.51 -0.75 4.62 4.39 2evnA16 PHE 99 HB2 -0.04 0.03 0.05 -0.04 3.15 3.15 2evnA16 PHE 99 HB3 -0.05 0.10 -0.17 -0.04 3.06 2.90 2evnA16 PHE 99 HD2 0.00 -0.02 -0.13 -0.04 7.28 7.10 2evnA16 PHE 99 HE2 0.00 0.03 -0.00 -0.04 7.38 7.37 2evnA16 PHE 99 HZ 0.00 0.03 0.01 -0.04 7.32 7.32 2evnA16 LYS 100 H -0.97 -0.06 0.12 -0.55 8.42 6.95 2evnA16 LYS 100 HA -0.17 0.19 0.28 -0.75 4.32 3.86 2evnA16 LYS 100 HB2 -0.27 -0.04 0.17 -0.04 1.87 1.69 2evnA16 LYS 100 HB3 -0.95 0.05 0.08 -0.04 1.79 0.93 2evnA16 LYS 100 HG2 -0.51 0.07 0.04 -0.04 1.46 1.02 2evnA16 LYS 100 HG3 -0.71 -0.18 0.10 -0.04 1.46 0.62 2evnA16 LYS 100 HD2 -0.19 0.03 -0.54 -0.04 1.69 0.95 2evnA16 LYS 100 HD3 -0.17 0.03 -0.05 -0.04 1.68 1.45 2evnA16 LYS 100 HE2 -0.16 -0.05 -0.03 -0.04 2.99 2.71 2evnA16 LYS 100 HE3 -0.10 0.08 -0.06 -0.04 2.99 2.87 2evnA16 SER 101 H -0.10 0.19 0.12 -0.55 8.46 8.12 2evnA16 SER 101 HA -0.05 0.05 0.29 -0.75 4.49 4.02 2evnA16 SER 101 HB2 -0.06 0.15 -0.03 -0.04 3.95 3.97 2evnA16 SER 101 HB3 -0.05 0.08 0.15 -0.04 3.93 4.07 2evnA16 SER 102 H 0.01 -0.15 -0.49 -0.55 8.46 7.28 2evnA16 SER 102 HA -0.03 0.25 0.81 -0.75 4.49 4.76 2evnA16 SER 102 HB2 -0.21 0.00 -0.14 -0.04 3.95 3.55 2evnA16 SER 102 HB3 -0.03 0.32 -0.37 -0.04 3.93 3.81 2evnA16 ILE 103 H 0.10 0.14 0.01 -0.55 8.25 7.95 2evnA16 ILE 103 HA 0.04 0.31 0.73 -0.75 4.18 4.50 2evnA16 ILE 103 HB 0.19 0.07 -0.01 -0.04 1.89 2.10 2evnA16 ILE 103 HG12 0.10 -0.04 0.03 -0.04 1.49 1.53 2evnA16 ILE 103 HG13 0.07 0.05 0.04 -0.04 1.21 1.33 2evnA16 ILE 103 HG23 0.23 0.05 0.03 -0.04 0.93 1.20 2evnA16 ILE 103 HD13 0.11 -0.00 0.00 -0.04 0.88 0.95