============================================================================= 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 3.338 -11.288 -1.612 -99.200 -91.000 TRP6 10 1.020 2.345 -13.142 -2.677 -99.200 -91.000 PHE 17 1.000 2.326 -6.444 -1.985 -99.200 -91.000 HIS 22 0.900 14.192 -6.786 0.270 -99.200 -91.000 PHE 25 1.000 8.465 -3.120 6.909 -99.200 -91.000 TYR 28 0.840 -1.125 -8.431 1.594 -99.200 -91.000 HIS 41 0.900 4.476 -0.279 10.251 -99.200 -91.000 TYR 43 0.840 9.788 2.298 9.009 -99.200 -91.000 PHE 47 1.000 18.551 6.500 -0.892 -99.200 -91.000 HIS 56 0.900 5.466 4.938 -6.204 -99.200 -91.000 PHE 62 1.000 -4.908 1.381 -2.691 -99.200 -91.000 HIS 64 0.900 -2.070 -9.676 -5.009 -99.200 -91.000 HIS 68 0.900 -8.513 -12.783 -6.821 -99.200 -91.000 TYR 78 0.840 2.240 8.716 4.086 -99.200 -91.000 PHE 83 1.000 0.546 8.129 -4.306 -99.200 -91.000 TRP 90 1.040 -5.134 3.114 -6.461 -99.200 -91.000 TRP6 90 1.020 -4.786 1.412 -8.057 -99.200 -91.000 HIS 95 0.900 -14.013 3.219 4.687 -99.200 -91.000 PHE 99 1.000 -9.035 15.091 2.091 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2evnA4 MET 1 HA 0.01 -0.00 0.16 -0.75 4.52 3.93 2evnA4 MET 1 HB2 0.01 0.03 0.04 -0.04 2.15 2.19 2evnA4 MET 1 HB3 0.01 -0.14 0.11 -0.04 2.03 1.98 2evnA4 MET 1 HG2 0.01 0.00 -0.02 -0.04 2.63 2.58 2evnA4 MET 1 HG3 0.01 0.02 -0.20 -0.04 2.56 2.35 2evnA4 MET 1 HE3 0.01 0.00 -0.05 -0.04 2.10 2.02 2evnA4 ALA 2 H 0.02 0.12 0.06 -0.55 8.40 8.05 2evnA4 ALA 2 HA 0.01 0.11 0.49 -0.75 4.34 4.20 2evnA4 ALA 2 HB3 0.01 -0.00 0.07 -0.04 1.41 1.45 2evnA4 THR 3 H 0.02 0.11 -0.12 -0.55 8.28 7.75 2evnA4 THR 3 HA 0.01 0.18 0.89 -0.75 4.39 4.72 2evnA4 THR 3 HB 0.06 -0.02 0.13 -0.04 4.32 4.45 2evnA4 THR 3 HG23 0.08 0.01 -0.11 -0.04 1.22 1.16 2evnA4 GLU 4 H 0.01 0.17 -0.09 -0.55 8.60 8.13 2evnA4 GLU 4 HA 0.03 0.19 0.58 -0.75 4.29 4.33 2evnA4 GLU 4 HB2 0.02 -0.08 0.03 -0.04 2.09 2.01 2evnA4 GLU 4 HB3 0.02 0.04 -0.08 -0.04 1.99 1.93 2evnA4 GLU 4 HG2 0.02 0.08 -0.10 -0.04 2.34 2.30 2evnA4 GLU 4 HG3 0.02 0.04 -0.17 -0.04 2.34 2.18 2evnA4 PRO 5 HA 0.06 0.06 0.47 -0.51 4.44 4.52 2evnA4 PRO 5 HB2 0.05 0.05 0.04 -0.04 2.28 2.38 2evnA4 PRO 5 HB3 0.07 0.01 0.10 -0.04 2.02 2.16 2evnA4 PRO 5 HG2 0.03 -0.01 0.13 -0.04 2.03 2.14 2evnA4 PRO 5 HG3 0.04 0.03 0.10 -0.04 2.03 2.16 2evnA4 PRO 5 HD2 0.03 0.05 0.23 -0.04 3.68 3.95 2evnA4 PRO 5 HD3 0.04 0.27 0.24 -0.04 3.65 4.17 2evnA4 PRO 6 HA 0.01 0.06 0.35 -0.51 4.44 4.35 2evnA4 PRO 6 HB2 -0.00 -0.02 -0.10 -0.04 2.28 2.12 2evnA4 PRO 6 HB3 -0.02 -0.10 0.08 -0.04 2.02 1.94 2evnA4 PRO 6 HG2 -0.13 -0.04 0.03 -0.04 2.03 1.85 2evnA4 PRO 6 HG3 -0.09 0.10 0.07 -0.04 2.03 2.07 2evnA4 PRO 6 HD2 0.05 0.06 0.16 -0.04 3.68 3.91 2evnA4 PRO 6 HD3 -0.06 0.37 0.36 -0.04 3.65 4.27 2evnA4 LYS 7 H 0.01 0.00 0.10 -0.55 8.42 7.98 2evnA4 LYS 7 HA 0.03 0.25 0.79 -0.75 4.32 4.63 2evnA4 LYS 7 HB2 0.03 -0.08 0.24 -0.04 1.87 2.01 2evnA4 LYS 7 HB3 0.04 0.06 0.04 -0.04 1.79 1.89 2evnA4 LYS 7 HG2 0.02 -0.03 -0.01 -0.04 1.46 1.40 2evnA4 LYS 7 HG3 0.03 0.00 0.03 -0.04 1.46 1.48 2evnA4 LYS 7 HD2 0.03 -0.01 -0.03 -0.04 1.69 1.64 2evnA4 LYS 7 HD3 0.03 -0.00 -0.03 -0.04 1.68 1.64 2evnA4 LYS 7 HE2 0.03 0.07 -0.74 -0.04 2.99 2.31 2evnA4 LYS 7 HE3 0.03 0.15 -0.11 -0.04 2.99 3.01 2evnA4 ILE 8 H 0.02 0.31 0.00 -0.55 8.25 8.03 2evnA4 ILE 8 HA 0.02 0.13 0.51 -0.75 4.18 4.09 2evnA4 ILE 8 HB -0.05 0.03 0.02 -0.04 1.89 1.85 2evnA4 ILE 8 HG12 0.01 0.13 -0.17 -0.04 1.49 1.42 2evnA4 ILE 8 HG13 -0.01 0.05 -0.15 -0.04 1.21 1.06 2evnA4 ILE 8 HG23 0.08 -0.02 -0.34 -0.04 0.93 0.61 2evnA4 ILE 8 HD13 0.02 -0.05 -0.26 -0.04 0.88 0.55 2evnA4 VAL 9 H 0.03 0.99 0.43 -0.55 8.24 9.15 2evnA4 VAL 9 HA 0.16 0.10 0.65 -0.75 4.13 4.29 2evnA4 VAL 9 HB 0.06 -0.03 0.11 -0.04 2.12 2.21 2evnA4 VAL 9 HG13 0.15 0.00 -0.12 -0.04 0.97 0.96 2evnA4 VAL 9 HG23 0.07 0.05 -0.06 -0.04 0.95 0.96 2evnA4 TRP 10 H 0.37 0.19 0.17 -0.55 7.97 8.15 2evnA4 TRP 10 HA 0.27 0.18 0.87 -0.75 4.62 5.19 2evnA4 TRP 10 HB2 0.38 0.05 0.02 -0.04 3.23 3.64 2evnA4 TRP 10 HB3 0.14 -0.02 0.18 -0.04 3.23 3.49 2evnA4 TRP 10 HD1 -0.26 0.32 -0.15 -0.04 7.22 7.08 2evnA4 TRP 10 HE1 -0.16 -0.02 -0.18 -0.04 10.20 9.80 2evnA4 TRP 10 HE3 0.10 0.00 0.00 -0.04 7.59 7.66 2evnA4 TRP 10 HZ2 0.02 0.04 -0.03 -0.04 7.44 7.43 2evnA4 TRP 10 HZ3 0.09 0.02 -0.01 -0.04 7.13 7.19 2evnA4 TRP 10 HH2 0.06 0.03 -0.02 -0.04 7.19 7.22 2evnA4 ASN 11 H 0.19 0.80 0.37 -0.55 8.53 9.34 2evnA4 ASN 11 HA -0.19 0.10 0.79 -0.75 4.76 4.71 2evnA4 ASN 11 HB2 -0.01 0.07 0.02 -0.04 2.88 2.92 2evnA4 ASN 11 HB3 -0.08 0.00 0.16 -0.04 2.79 2.83 2evnA4 ASN 11 HD21 -0.07 0.06 -0.04 -0.04 7.03 6.94 2evnA4 ASN 11 HD22 -0.11 0.02 -0.03 -0.04 7.74 7.58 2evnA4 GLU 12 H -0.67 0.36 0.10 -0.55 8.60 7.85 2evnA4 GLU 12 HA -0.91 0.10 0.31 -0.75 4.29 3.04 2evnA4 GLU 12 HB2 -0.68 0.05 0.07 -0.04 2.09 1.48 2evnA4 GLU 12 HB3 -1.46 0.07 0.09 -0.04 1.99 0.65 2evnA4 GLU 12 HG2 -0.42 -0.03 0.12 -0.04 2.34 1.97 2evnA4 GLU 12 HG3 -0.32 0.03 -0.13 -0.04 2.34 1.88 2evnA4 GLY 13 H -0.28 0.06 -0.23 -0.55 8.43 7.43 2evnA4 GLY 13 HA2 -0.16 0.13 0.34 -0.51 4.01 3.81 2evnA4 GLY 13 HA3 -0.16 0.03 0.27 -0.51 4.01 3.64 2evnA4 LYS 14 H -0.20 0.11 -0.33 -0.55 8.42 7.45 2evnA4 LYS 14 HA -0.15 0.20 0.75 -0.75 4.32 4.36 2evnA4 LYS 14 HB2 -0.17 -0.02 0.00 -0.04 1.87 1.64 2evnA4 LYS 14 HB3 -0.18 0.02 0.03 -0.04 1.79 1.62 2evnA4 LYS 14 HG2 -0.20 -0.00 -0.05 -0.04 1.46 1.17 2evnA4 LYS 14 HG3 -0.15 0.05 -0.04 -0.04 1.46 1.27 2evnA4 LYS 14 HD2 -0.14 -0.04 -0.50 -0.04 1.69 0.97 2evnA4 LYS 14 HD3 -0.15 -0.06 -0.09 -0.04 1.68 1.35 2evnA4 LYS 14 HE2 -0.14 0.01 -0.06 -0.04 2.99 2.77 2evnA4 LYS 14 HE3 -0.12 0.04 -0.08 -0.04 2.99 2.79 2evnA4 ARG 15 H -0.20 0.10 -0.42 -0.55 8.46 7.39 2evnA4 ARG 15 HA -0.10 -0.02 0.32 -0.75 4.34 3.79 2evnA4 ARG 15 HB2 -0.46 0.24 0.40 -0.04 1.90 2.04 2evnA4 ARG 15 HB3 -0.81 -0.09 0.18 -0.04 1.80 1.03 2evnA4 ARG 15 HG2 -0.09 0.02 0.03 -0.04 1.67 1.58 2evnA4 ARG 15 HG3 -0.16 0.00 -0.35 -0.04 1.67 1.12 2evnA4 ARG 15 HD2 -0.09 -0.10 0.06 -0.04 3.22 3.05 2evnA4 ARG 15 HD3 -0.08 -0.02 0.01 -0.04 3.22 3.09 2evnA4 ARG 16 H -0.10 0.45 0.08 -0.55 8.46 8.33 2evnA4 ARG 16 HA -0.23 0.17 0.83 -0.75 4.34 4.35 2evnA4 ARG 16 HB2 0.02 0.28 0.00 -0.04 1.90 2.16 2evnA4 ARG 16 HB3 -0.15 0.09 -0.38 -0.04 1.80 1.31 2evnA4 ARG 16 HG2 -0.12 -0.11 -0.10 -0.04 1.67 1.29 2evnA4 ARG 16 HG3 0.01 -0.04 -0.45 -0.04 1.67 1.15 2evnA4 ARG 16 HD2 -0.10 0.01 -0.24 -0.04 3.22 2.85 2evnA4 ARG 16 HD3 -0.24 0.02 -0.13 -0.04 3.22 2.82 2evnA4 PHE 17 H 0.08 0.71 0.36 -0.55 8.34 8.95 2evnA4 PHE 17 HA 0.22 0.23 1.11 -0.75 4.62 5.42 2evnA4 PHE 17 HB2 0.08 -0.05 0.07 -0.04 3.15 3.22 2evnA4 PHE 17 HB3 0.08 0.01 -0.12 -0.04 3.06 2.98 2evnA4 PHE 17 HD2 0.09 0.02 -0.15 -0.04 7.28 7.19 2evnA4 PHE 17 HE2 -0.58 -0.03 -0.16 -0.04 7.38 6.56 2evnA4 PHE 17 HZ -0.80 0.03 -0.15 -0.04 7.32 6.36 2evnA4 GLU 18 H 0.23 0.98 0.39 -0.55 8.60 9.65 2evnA4 GLU 18 HA 0.18 0.17 1.17 -0.75 4.29 5.06 2evnA4 GLU 18 HB2 0.06 0.02 0.14 -0.04 2.09 2.27 2evnA4 GLU 18 HB3 -0.25 0.07 0.09 -0.04 1.99 1.86 2evnA4 GLU 18 HG2 0.20 0.09 -0.00 -0.04 2.34 2.59 2evnA4 GLU 18 HG3 0.13 -0.04 -0.20 -0.04 2.34 2.19 2evnA4 THR 19 H 0.04 0.67 0.32 -0.55 8.28 8.77 2evnA4 THR 19 HA -0.02 0.13 0.43 -0.75 4.39 4.19 2evnA4 THR 19 HB 0.01 0.11 0.06 -0.04 4.32 4.46 2evnA4 THR 19 HG23 -0.00 -0.05 0.08 -0.04 1.22 1.20 2evnA4 GLU 20 H -0.03 0.05 0.11 -0.55 8.60 8.19 2evnA4 GLU 20 HA -0.05 0.23 0.45 -0.75 4.29 4.16 2evnA4 GLU 20 HB2 0.03 0.08 0.20 -0.04 2.09 2.36 2evnA4 GLU 20 HB3 0.01 -0.03 0.27 -0.04 1.99 2.20 2evnA4 GLU 20 HG2 -0.00 -0.15 0.10 -0.04 2.34 2.25 2evnA4 GLU 20 HG3 0.00 0.05 -0.19 -0.04 2.34 2.17 2evnA4 ASP 21 H -0.05 -0.19 -1.01 -0.55 8.40 6.61 2evnA4 ASP 21 HA 0.04 0.29 0.81 -0.75 4.63 5.02 2evnA4 ASP 21 HB2 -0.06 0.10 -0.02 -0.04 2.71 2.69 2evnA4 ASP 21 HB3 -0.02 -0.08 0.03 -0.04 2.70 2.59 2evnA4 HIS 22 H -0.08 0.11 -0.12 -0.55 8.41 7.78 2evnA4 HIS 22 HA 0.11 0.08 0.34 -0.75 4.63 4.41 2evnA4 HIS 22 HB2 0.03 0.20 -0.24 -0.04 3.26 3.22 2evnA4 HIS 22 HB3 0.04 -0.02 0.05 -0.04 3.20 3.23 2evnA4 HIS 22 HD2 0.02 0.06 -0.42 -0.04 6.97 6.58 2evnA4 HIS 22 HE1 0.03 -0.04 -0.05 -0.04 7.75 7.64 2evnA4 GLU 23 H 0.11 0.10 -1.01 -0.55 8.60 7.25 2evnA4 GLU 23 HA 0.22 0.20 0.64 -0.75 4.29 4.60 2evnA4 GLU 23 HB2 0.03 -0.10 -0.03 -0.04 2.09 1.95 2evnA4 GLU 23 HB3 0.09 -0.02 0.09 -0.04 1.99 2.11 2evnA4 GLU 23 HG2 0.08 0.04 -0.01 -0.04 2.34 2.41 2evnA4 GLU 23 HG3 0.05 0.27 0.03 -0.04 2.34 2.65 2evnA4 ALA 24 H 0.10 -0.08 -0.21 -0.55 8.40 7.67 2evnA4 ALA 24 HA -0.09 0.23 0.72 -0.75 4.34 4.44 2evnA4 ALA 24 HB3 -0.04 -0.02 0.14 -0.04 1.41 1.45 2evnA4 PHE 25 H -0.29 0.40 0.28 -0.55 8.34 8.19 2evnA4 PHE 25 HA 0.09 0.13 0.91 -0.75 4.62 5.00 2evnA4 PHE 25 HB2 0.07 0.08 0.01 -0.04 3.15 3.27 2evnA4 PHE 25 HB3 0.07 0.01 -0.17 -0.04 3.06 2.93 2evnA4 PHE 25 HD2 0.08 0.05 -0.45 -0.04 7.28 6.92 2evnA4 PHE 25 HE2 -0.08 0.02 -0.11 -0.04 7.38 7.17 2evnA4 PHE 25 HZ -0.18 -0.02 -0.07 -0.04 7.32 7.01 2evnA4 ILE 26 H 0.33 0.75 0.41 -0.55 8.25 9.18 2evnA4 ILE 26 HA 0.23 0.46 0.94 -0.75 4.18 5.06 2evnA4 ILE 26 HB 0.17 -0.13 -0.07 -0.04 1.89 1.81 2evnA4 ILE 26 HG12 0.12 0.15 -0.26 -0.04 1.49 1.46 2evnA4 ILE 26 HG13 0.10 -0.10 0.14 -0.04 1.21 1.30 2evnA4 ILE 26 HG23 0.24 0.04 -0.20 -0.04 0.93 0.97 2evnA4 ILE 26 HD13 0.02 -0.06 -0.24 -0.04 0.88 0.56 2evnA4 GLU 27 H 0.21 0.58 0.36 -0.55 8.60 9.21 2evnA4 GLU 27 HA -0.02 0.14 0.99 -0.75 4.29 4.65 2evnA4 GLU 27 HB2 0.08 0.12 0.22 -0.04 2.09 2.48 2evnA4 GLU 27 HB3 -0.02 0.01 0.18 -0.04 1.99 2.11 2evnA4 GLU 27 HG2 -0.09 0.05 0.05 -0.04 2.34 2.31 2evnA4 GLU 27 HG3 -0.07 -0.01 -0.03 -0.04 2.34 2.19 2evnA4 TYR 28 H -0.25 0.60 0.44 -0.55 8.29 8.53 2evnA4 TYR 28 HA -0.02 0.14 0.65 -0.75 4.56 4.57 2evnA4 TYR 28 HB2 -0.05 -0.09 -0.12 -0.04 3.06 2.75 2evnA4 TYR 28 HB3 -0.07 0.02 -0.09 -0.04 2.98 2.80 2evnA4 TYR 28 HD2 -0.22 -0.08 -0.34 -0.04 7.15 6.47 2evnA4 TYR 28 HE2 -0.60 -0.05 -0.26 -0.04 6.85 5.90 2evnA4 LYS 29 H 0.18 0.44 0.30 -0.55 8.42 8.78 2evnA4 LYS 29 HA 0.01 0.16 0.81 -0.75 4.32 4.55 2evnA4 LYS 29 HB2 0.02 -0.00 -0.04 -0.04 1.87 1.81 2evnA4 LYS 29 HB3 -0.02 0.12 0.02 -0.04 1.79 1.86 2evnA4 LYS 29 HG2 0.05 0.04 0.00 -0.04 1.46 1.51 2evnA4 LYS 29 HG3 0.05 -0.08 0.11 -0.04 1.46 1.49 2evnA4 LYS 29 HD2 0.03 -0.05 -0.06 -0.04 1.69 1.57 2evnA4 LYS 29 HD3 0.02 -0.02 -0.03 -0.04 1.68 1.61 2evnA4 LYS 29 HE2 -0.02 0.05 -0.03 -0.04 2.99 2.94 2evnA4 LYS 29 HE3 -0.02 0.04 -0.11 -0.04 2.99 2.86 2evnA4 MET 30 H 0.08 0.20 0.13 -0.55 8.47 8.34 2evnA4 MET 30 HA 0.08 0.23 0.73 -0.75 4.52 4.81 2evnA4 MET 30 HB2 0.07 -0.02 0.19 -0.04 2.15 2.34 2evnA4 MET 30 HB3 0.05 0.03 0.03 -0.04 2.03 2.10 2evnA4 MET 30 HG2 0.11 0.05 -0.10 -0.04 2.63 2.65 2evnA4 MET 30 HG3 0.22 -0.08 -0.00 -0.04 2.56 2.66 2evnA4 MET 30 HE3 0.01 0.01 0.02 -0.04 2.10 2.09 2evnA4 ARG 31 H 0.04 1.09 0.51 -0.55 8.46 9.55 2evnA4 ARG 31 HA 0.03 0.12 0.71 -0.75 4.34 4.44 2evnA4 ARG 31 HB2 0.03 0.08 0.06 -0.04 1.90 2.03 2evnA4 ARG 31 HB3 0.02 -0.07 0.11 -0.04 1.80 1.83 2evnA4 ARG 31 HG2 0.03 -0.01 -0.03 -0.04 1.67 1.61 2evnA4 ARG 31 HG3 0.04 0.09 -0.12 -0.04 1.67 1.64 2evnA4 ARG 31 HD2 0.03 -0.01 -0.01 -0.04 3.22 3.19 2evnA4 ARG 31 HD3 0.03 0.01 -0.03 -0.04 3.22 3.19 2evnA4 ASN 32 H 0.02 0.19 0.18 -0.55 8.53 8.37 2evnA4 ASN 32 HA 0.02 0.08 0.36 -0.75 4.76 4.47 2evnA4 ASN 32 HB2 0.02 -0.00 -0.16 -0.04 2.88 2.70 2evnA4 ASN 32 HB3 0.02 0.05 0.06 -0.04 2.79 2.88 2evnA4 ASN 32 HD21 0.02 0.02 -0.05 -0.04 7.03 6.98 2evnA4 ASN 32 HD22 0.01 0.04 0.00 -0.04 7.74 7.75 2evnA4 ASN 33 H 0.02 0.08 -0.04 -0.55 8.53 8.04 2evnA4 ASN 33 HA 0.02 0.03 0.25 -0.75 4.76 4.30 2evnA4 ASN 33 HB2 0.02 0.26 -0.03 -0.04 2.88 3.09 2evnA4 ASN 33 HB3 0.02 0.04 0.20 -0.04 2.79 3.00 2evnA4 ASN 33 HD21 0.02 0.07 -0.08 -0.04 7.03 7.00 2evnA4 ASN 33 HD22 0.01 -0.02 -0.04 -0.04 7.74 7.66 2evnA4 GLY 34 H 0.03 0.01 -1.00 -0.55 8.43 6.92 2evnA4 GLY 34 HA2 0.04 -0.10 0.01 -0.51 4.01 3.45 2evnA4 GLY 34 HA3 0.03 0.13 0.46 -0.51 4.01 4.12 2evnA4 LYS 35 H 0.03 0.27 -0.23 -0.55 8.42 7.93 2evnA4 LYS 35 HA 0.03 0.20 0.78 -0.75 4.32 4.58 2evnA4 LYS 35 HB2 0.02 -0.02 0.09 -0.04 1.87 1.92 2evnA4 LYS 35 HB3 0.03 -0.02 0.13 -0.04 1.79 1.89 2evnA4 LYS 35 HG2 0.03 0.17 -0.04 -0.04 1.46 1.57 2evnA4 LYS 35 HG3 0.02 -0.08 0.03 -0.04 1.46 1.40 2evnA4 LYS 35 HD2 0.04 0.00 0.02 -0.04 1.69 1.71 2evnA4 LYS 35 HD3 0.04 0.08 -0.26 -0.04 1.68 1.49 2evnA4 LYS 35 HE2 0.04 -0.01 -0.04 -0.04 2.99 2.94 2evnA4 LYS 35 HE3 0.03 0.06 -0.08 -0.04 2.99 2.96 2evnA4 VAL 36 H 0.03 0.42 0.01 -0.55 8.24 8.15 2evnA4 VAL 36 HA 0.02 0.37 0.72 -0.75 4.13 4.49 2evnA4 VAL 36 HB 0.02 -0.16 -0.10 -0.04 2.12 1.84 2evnA4 VAL 36 HG13 0.01 -0.02 -0.47 -0.04 0.97 0.45 2evnA4 VAL 36 HG23 0.01 0.02 -0.26 -0.04 0.95 0.67 2evnA4 MET 37 H 0.02 1.10 0.32 -0.55 8.47 9.36 2evnA4 MET 37 HA 0.05 0.12 0.83 -0.75 4.52 4.77 2evnA4 MET 37 HB2 -0.05 0.10 0.11 -0.04 2.15 2.27 2evnA4 MET 37 HB3 -0.13 -0.07 -0.12 -0.04 2.03 1.66 2evnA4 MET 37 HG2 -0.01 -0.05 -0.16 -0.04 2.63 2.36 2evnA4 MET 37 HG3 -0.02 0.10 -0.19 -0.04 2.56 2.40 2evnA4 MET 37 HE3 0.03 0.01 -0.12 -0.04 2.10 1.98 2evnA4 ASP 38 H 0.08 0.91 0.35 -0.55 8.40 9.18 2evnA4 ASP 38 HA 0.04 0.26 0.94 -0.75 4.63 5.11 2evnA4 ASP 38 HB2 0.05 0.02 0.14 -0.04 2.71 2.87 2evnA4 ASP 38 HB3 0.06 -0.07 0.27 -0.04 2.70 2.92 2evnA4 LEU 39 H 0.01 0.42 0.18 -0.55 8.37 8.43 2evnA4 LEU 39 HA 0.09 0.26 0.77 -0.75 4.35 4.70 2evnA4 LEU 39 HB2 -0.09 -0.15 0.17 -0.04 1.64 1.53 2evnA4 LEU 39 HB3 -0.06 -0.04 0.01 -0.04 1.64 1.51 2evnA4 LEU 39 HG -0.13 0.08 -0.04 -0.04 1.64 1.50 2evnA4 LEU 39 HD13 -0.14 0.02 -0.28 -0.04 0.93 0.50 2evnA4 LEU 39 HD23 -0.64 -0.03 -0.04 -0.04 0.89 0.13 2evnA4 VAL 40 H 0.11 0.80 0.15 -0.55 8.24 8.74 2evnA4 VAL 40 HA 0.09 -0.06 0.77 -0.75 4.13 4.18 2evnA4 VAL 40 HB 0.07 0.03 -0.03 -0.04 2.12 2.16 2evnA4 VAL 40 HG13 0.09 -0.00 -0.10 -0.04 0.97 0.92 2evnA4 VAL 40 HG23 0.06 0.08 -0.18 -0.04 0.95 0.86 2evnA4 HIS 41 H 0.11 0.04 0.00 -0.55 8.41 8.01 2evnA4 HIS 41 HA 0.04 0.01 0.38 -0.75 4.63 4.30 2evnA4 HIS 41 HB2 0.04 -0.03 -0.25 -0.04 3.26 2.98 2evnA4 HIS 41 HB3 0.10 0.16 0.00 -0.04 3.20 3.42 2evnA4 HIS 41 HD2 -0.12 -0.02 -0.48 -0.04 6.97 6.31 2evnA4 HIS 41 HE1 -0.13 -0.01 -0.03 -0.04 7.75 7.54 2evnA4 THR 42 H -0.00 0.02 0.19 -0.55 8.28 7.94 2evnA4 THR 42 HA 0.08 0.29 1.05 -0.75 4.39 5.05 2evnA4 THR 42 HB 0.09 -0.05 0.12 -0.04 4.32 4.45 2evnA4 THR 42 HG23 0.13 -0.03 0.07 -0.04 1.22 1.35 2evnA4 TYR 43 H -0.04 0.59 0.37 -0.55 8.29 8.66 2evnA4 TYR 43 HA -0.20 0.12 0.75 -0.75 4.56 4.49 2evnA4 TYR 43 HB2 -0.18 0.04 -0.18 -0.04 3.06 2.70 2evnA4 TYR 43 HB3 -0.89 -0.04 0.09 -0.04 2.98 2.09 2evnA4 TYR 43 HD2 -0.22 0.11 0.07 -0.04 7.15 7.06 2evnA4 TYR 43 HE2 -0.01 0.00 0.01 -0.04 6.85 6.81 2evnA4 VAL 44 H -0.77 0.29 0.13 -0.55 8.24 7.34 2evnA4 VAL 44 HA -0.25 0.08 0.58 -0.75 4.13 3.78 2evnA4 VAL 44 HB -0.12 0.04 -0.23 -0.04 2.12 1.76 2evnA4 VAL 44 HG13 -0.16 0.00 -0.07 -0.04 0.97 0.70 2evnA4 VAL 44 HG23 -0.07 0.03 -0.16 -0.04 0.95 0.71 2evnA4 PRO 45 HA -0.20 0.18 0.53 -0.51 4.44 4.44 2evnA4 PRO 45 HB2 0.02 -0.14 -0.01 -0.04 2.28 2.11 2evnA4 PRO 45 HB3 -0.03 0.12 0.13 -0.04 2.02 2.20 2evnA4 PRO 45 HG2 -0.03 0.03 -0.04 -0.04 2.03 1.96 2evnA4 PRO 45 HG3 -0.06 0.21 -0.07 -0.04 2.03 2.08 2evnA4 PRO 45 HD2 -0.06 0.03 0.06 -0.04 3.68 3.67 2evnA4 PRO 45 HD3 -0.15 0.23 -0.19 -0.04 3.65 3.50 2evnA4 SER 46 H -0.03 0.24 0.18 -0.55 8.46 8.30 2evnA4 SER 46 HA -0.04 0.08 0.34 -0.75 4.49 4.11 2evnA4 SER 46 HB2 -0.00 0.08 0.04 -0.04 3.95 4.03 2evnA4 SER 46 HB3 -0.02 0.06 0.14 -0.04 3.93 4.08 2evnA4 PHE 47 H 0.14 0.02 -0.44 -0.55 8.34 7.51 2evnA4 PHE 47 HA -0.03 0.14 0.40 -0.75 4.62 4.38 2evnA4 PHE 47 HB2 -0.02 -0.01 0.05 -0.04 3.15 3.13 2evnA4 PHE 47 HB3 -0.04 -0.04 -0.04 -0.04 3.06 2.91 2evnA4 PHE 47 HD2 -0.02 -0.03 -0.12 -0.04 7.28 7.07 2evnA4 PHE 47 HE2 -0.01 0.02 -0.01 -0.04 7.38 7.34 2evnA4 PHE 47 HZ -0.01 0.04 -0.00 -0.04 7.32 7.31 2evnA4 LYS 48 H 0.06 0.43 -0.32 -0.55 8.42 8.04 2evnA4 LYS 48 HA -0.02 0.27 0.82 -0.75 4.32 4.63 2evnA4 LYS 48 HB2 0.04 -0.00 -0.02 -0.04 1.87 1.84 2evnA4 LYS 48 HB3 0.01 -0.11 0.14 -0.04 1.79 1.79 2evnA4 LYS 48 HG2 0.22 0.15 -0.14 -0.04 1.46 1.65 2evnA4 LYS 48 HG3 0.50 -0.09 -0.41 -0.04 1.46 1.42 2evnA4 LYS 48 HD2 0.05 -0.03 -0.02 -0.04 1.69 1.65 2evnA4 LYS 48 HD3 0.14 0.08 -0.06 -0.04 1.68 1.79 2evnA4 LYS 48 HE2 0.02 -0.01 -0.03 -0.04 2.99 2.93 2evnA4 LYS 48 HE3 0.01 -0.09 -0.02 -0.04 2.99 2.85 2evnA4 ARG 49 H -0.04 0.26 -0.18 -0.55 8.46 7.94 2evnA4 ARG 49 HA -0.09 0.03 0.25 -0.75 4.34 3.78 2evnA4 ARG 49 HB2 -0.08 0.02 -0.03 -0.04 1.90 1.77 2evnA4 ARG 49 HB3 -0.10 0.08 -0.12 -0.04 1.80 1.62 2evnA4 ARG 49 HG2 -0.05 0.22 0.13 -0.04 1.67 1.93 2evnA4 ARG 49 HG3 -0.05 -0.07 0.05 -0.04 1.67 1.56 2evnA4 ARG 49 HD2 -0.05 0.01 -0.01 -0.04 3.22 3.13 2evnA4 ARG 49 HD3 -0.05 -0.08 0.04 -0.04 3.22 3.08 2evnA4 GLY 50 H -0.04 0.20 -0.14 -0.55 8.43 7.91 2evnA4 GLY 50 HA2 0.01 0.18 0.71 -0.51 4.01 4.41 2evnA4 GLY 50 HA3 -0.01 0.08 0.30 -0.51 4.01 3.87 2evnA4 LEU 51 H -0.03 0.23 -0.80 -0.55 8.37 7.23 2evnA4 LEU 51 HA -0.02 0.25 0.64 -0.75 4.35 4.47 2evnA4 LEU 51 HB2 -0.06 0.01 0.04 -0.04 1.64 1.60 2evnA4 LEU 51 HB3 -0.04 -0.08 0.10 -0.04 1.64 1.57 2evnA4 LEU 51 HG -0.06 -0.00 0.01 -0.04 1.64 1.55 2evnA4 LEU 51 HD13 -0.05 0.04 0.10 -0.04 0.93 0.98 2evnA4 LEU 51 HD23 -0.03 0.01 0.03 -0.04 0.89 0.87 2evnA4 GLY 52 H -0.01 0.15 -0.09 -0.55 8.43 7.93 2evnA4 GLY 52 HA2 -0.02 0.02 0.30 -0.51 4.01 3.81 2evnA4 GLY 52 HA3 0.03 0.38 0.90 -0.51 4.01 4.80 2evnA4 LEU 53 H -0.07 0.20 -0.07 -0.55 8.37 7.88 2evnA4 LEU 53 HA -0.17 0.12 0.22 -0.75 4.35 3.76 2evnA4 LEU 53 HB2 -0.08 0.09 0.09 -0.04 1.64 1.71 2evnA4 LEU 53 HB3 -0.04 0.03 0.09 -0.04 1.64 1.67 2evnA4 LEU 53 HG -0.02 -0.01 -0.01 -0.04 1.64 1.56 2evnA4 LEU 53 HD13 -0.01 -0.02 -0.25 -0.04 0.93 0.61 2evnA4 LEU 53 HD23 -0.05 -0.00 0.00 -0.04 0.89 0.80 2evnA4 ALA 54 H -0.02 0.17 -0.20 -0.55 8.40 7.81 2evnA4 ALA 54 HA 0.00 0.11 0.29 -0.75 4.34 3.99 2evnA4 ALA 54 HB3 0.09 0.02 -0.02 -0.04 1.41 1.46 2evnA4 SER 55 H -0.08 0.19 -0.19 -0.55 8.46 7.83 2evnA4 SER 55 HA -0.20 -0.02 0.49 -0.75 4.49 4.02 2evnA4 SER 55 HB2 -0.96 0.22 0.10 -0.04 3.95 3.26 2evnA4 SER 55 HB3 -1.49 0.01 0.06 -0.04 3.93 2.46 2evnA4 HIS 56 H 0.04 0.42 -0.28 -0.55 8.41 8.05 2evnA4 HIS 56 HA -0.03 0.05 0.39 -0.75 4.63 4.29 2evnA4 HIS 56 HB2 -0.04 0.07 0.10 -0.04 3.26 3.35 2evnA4 HIS 56 HB3 -0.02 -0.01 -0.04 -0.04 3.20 3.08 2evnA4 HIS 56 HD2 0.03 0.01 -0.03 -0.04 6.97 6.94 2evnA4 HIS 56 HE1 0.13 0.04 -0.07 -0.04 7.75 7.81 2evnA4 LEU 57 H 0.03 0.45 -0.33 -0.55 8.37 7.97 2evnA4 LEU 57 HA 0.03 0.05 0.39 -0.75 4.35 4.06 2evnA4 LEU 57 HB2 0.05 0.15 0.09 -0.04 1.64 1.89 2evnA4 LEU 57 HB3 0.13 -0.02 -0.06 -0.04 1.64 1.65 2evnA4 LEU 57 HG 0.04 0.28 -0.01 -0.04 1.64 1.91 2evnA4 LEU 57 HD13 0.03 -0.05 -0.18 -0.04 0.93 0.69 2evnA4 LEU 57 HD23 0.09 -0.01 -0.21 -0.04 0.89 0.72 2evnA4 CYS 58 H -0.05 0.31 -0.20 -0.55 8.50 8.01 2evnA4 CYS 58 HA -0.21 0.04 0.42 -0.75 4.58 4.08 2evnA4 CYS 58 HB2 -0.07 -0.04 0.11 -0.04 2.97 2.93 2evnA4 CYS 58 HB3 -0.08 0.20 0.13 -0.04 2.97 3.18 2evnA4 VAL 59 H -0.10 0.55 -0.18 -0.55 8.24 7.96 2evnA4 VAL 59 HA -0.13 0.03 0.36 -0.75 4.13 3.63 2evnA4 VAL 59 HB -0.08 0.11 0.13 -0.04 2.12 2.24 2evnA4 VAL 59 HG13 -0.06 -0.00 -0.11 -0.04 0.97 0.75 2evnA4 VAL 59 HG23 0.28 0.07 -0.04 -0.04 0.95 1.22 2evnA4 ALA 60 H -0.19 0.48 -0.34 -0.55 8.40 7.80 2evnA4 ALA 60 HA -0.30 0.04 0.33 -0.75 4.34 3.65 2evnA4 ALA 60 HB3 -0.47 0.04 0.04 -0.04 1.41 0.98 2evnA4 ALA 61 H -0.26 0.35 -0.36 -0.55 8.40 7.58 2evnA4 ALA 61 HA -0.03 0.07 0.49 -0.75 4.34 4.11 2evnA4 ALA 61 HB3 -0.13 0.03 0.00 -0.04 1.41 1.27 2evnA4 PHE 62 H -0.49 0.41 -0.24 -0.55 8.34 7.46 2evnA4 PHE 62 HA -0.27 0.02 0.45 -0.75 4.62 4.07 2evnA4 PHE 62 HB2 -1.34 0.20 0.23 -0.04 3.15 2.20 2evnA4 PHE 62 HB3 -1.69 -0.01 -0.03 -0.04 3.06 1.29 2evnA4 PHE 62 HD2 -0.52 -0.02 -0.07 -0.04 7.28 6.64 2evnA4 PHE 62 HE2 -0.01 -0.04 -0.14 -0.04 7.38 7.15 2evnA4 PHE 62 HZ 0.05 -0.07 -0.10 -0.04 7.32 7.15 2evnA4 GLU 63 H -0.39 0.75 -0.04 -0.55 8.60 8.37 2evnA4 GLU 63 HA 0.02 0.01 0.29 -0.75 4.29 3.86 2evnA4 GLU 63 HB2 -0.16 0.12 0.06 -0.04 2.09 2.08 2evnA4 GLU 63 HB3 -0.02 -0.03 0.01 -0.04 1.99 1.90 2evnA4 GLU 63 HG2 -0.02 -0.04 -0.01 -0.04 2.34 2.22 2evnA4 GLU 63 HG3 -0.26 0.31 -0.08 -0.04 2.34 2.27 2evnA4 HIS 64 H -0.09 0.27 -0.62 -0.55 8.41 7.43 2evnA4 HIS 64 HA -0.11 0.03 0.32 -0.75 4.63 4.12 2evnA4 HIS 64 HB2 -0.25 0.08 0.08 -0.04 3.26 3.13 2evnA4 HIS 64 HB3 -0.20 0.08 0.10 -0.04 3.20 3.14 2evnA4 HIS 64 HD2 -0.24 -0.01 -0.03 -0.04 6.97 6.64 2evnA4 HIS 64 HE1 -0.28 -0.01 -0.06 -0.04 7.75 7.35 2evnA4 ALA 65 H 0.00 0.51 -0.06 -0.55 8.40 8.30 2evnA4 ALA 65 HA -0.01 0.03 0.34 -0.75 4.34 3.94 2evnA4 ALA 65 HB3 0.02 0.00 -0.04 -0.04 1.41 1.36 2evnA4 SER 66 H 0.10 0.66 0.01 -0.55 8.46 8.68 2evnA4 SER 66 HA 0.12 0.09 0.35 -0.75 4.49 4.29 2evnA4 SER 66 HB2 0.23 -0.03 -0.01 -0.04 3.95 4.10 2evnA4 SER 66 HB3 0.37 -0.04 0.08 -0.04 3.93 4.30 2evnA4 SER 67 H 0.05 0.36 -0.36 -0.55 8.46 7.96 2evnA4 SER 67 HA 0.02 0.02 0.36 -0.75 4.49 4.14 2evnA4 SER 67 HB2 0.01 0.09 0.15 -0.04 3.95 4.16 2evnA4 SER 67 HB3 -0.05 0.08 0.07 -0.04 3.93 4.00 2evnA4 HIS 68 H 0.04 0.32 -0.30 -0.55 8.41 7.93 2evnA4 HIS 68 HA -0.05 0.06 0.59 -0.75 4.63 4.47 2evnA4 HIS 68 HB2 -0.18 0.01 0.10 -0.04 3.26 3.15 2evnA4 HIS 68 HB3 -0.08 0.03 0.06 -0.04 3.20 3.17 2evnA4 HIS 68 HD2 -0.08 -0.04 0.01 -0.04 6.97 6.82 2evnA4 HIS 68 HE1 0.00 -0.02 0.02 -0.04 7.75 7.71 2evnA4 SER 69 H 0.04 0.30 -0.59 -0.55 8.46 7.66 2evnA4 SER 69 HA 0.04 0.06 0.29 -0.75 4.49 4.12 2evnA4 SER 69 HB2 -0.02 -0.04 -0.08 -0.04 3.95 3.78 2evnA4 SER 69 HB3 -0.01 0.20 0.21 -0.04 3.93 4.28 2evnA4 ILE 70 H 0.08 0.65 -0.04 -0.55 8.25 8.39 2evnA4 ILE 70 HA 0.07 0.18 0.88 -0.75 4.18 4.56 2evnA4 ILE 70 HB 0.03 -0.18 0.03 -0.04 1.89 1.74 2evnA4 ILE 70 HG12 0.10 0.08 -0.10 -0.04 1.49 1.53 2evnA4 ILE 70 HG13 0.18 -0.00 -0.31 -0.04 1.21 1.05 2evnA4 ILE 70 HG23 0.02 0.06 -0.16 -0.04 0.93 0.80 2evnA4 ILE 70 HD13 -0.23 -0.03 -0.06 -0.04 0.88 0.52 2evnA4 SER 71 H 0.04 0.60 0.34 -0.55 8.46 8.88 2evnA4 SER 71 HA 0.06 0.16 0.84 -0.75 4.49 4.80 2evnA4 SER 71 HB2 0.02 -0.07 0.14 -0.04 3.95 4.00 2evnA4 SER 71 HB3 0.01 0.18 0.25 -0.04 3.93 4.33 2evnA4 ILE 72 H 0.05 0.94 0.20 -0.55 8.25 8.89 2evnA4 ILE 72 HA 0.03 0.07 0.91 -0.75 4.18 4.44 2evnA4 ILE 72 HB 0.23 -0.03 -0.16 -0.04 1.89 1.88 2evnA4 ILE 72 HG12 -0.00 0.01 -0.11 -0.04 1.49 1.36 2evnA4 ILE 72 HG13 0.10 0.10 -0.57 -0.04 1.21 0.80 2evnA4 ILE 72 HG23 -0.01 0.01 -0.15 -0.04 0.93 0.74 2evnA4 ILE 72 HD13 0.07 -0.01 -0.17 -0.04 0.88 0.73 2evnA4 ILE 73 H 0.02 0.73 0.15 -0.55 8.25 8.60 2evnA4 ILE 73 HA 0.04 0.14 0.61 -0.75 4.18 4.22 2evnA4 ILE 73 HB 0.03 -0.06 0.03 -0.04 1.89 1.85 2evnA4 ILE 73 HG12 -0.04 0.05 -0.47 -0.04 1.49 0.99 2evnA4 ILE 73 HG13 -0.02 -0.03 -0.09 -0.04 1.21 1.03 2evnA4 ILE 73 HG23 0.07 -0.03 -0.16 -0.04 0.93 0.77 2evnA4 ILE 73 HD13 -0.22 0.02 0.12 -0.04 0.88 0.76 2evnA4 PRO 74 HA 0.01 0.13 0.81 -0.51 4.44 4.88 2evnA4 PRO 74 HB2 0.08 -0.13 -0.06 -0.04 2.28 2.13 2evnA4 PRO 74 HB3 -0.05 0.09 0.02 -0.04 2.02 2.04 2evnA4 PRO 74 HG2 0.20 0.01 0.03 -0.04 2.03 2.23 2evnA4 PRO 74 HG3 0.24 0.14 -0.04 -0.04 2.03 2.32 2evnA4 PRO 74 HD2 0.15 0.10 0.16 -0.04 3.68 4.05 2evnA4 PRO 74 HD3 0.13 0.23 0.06 -0.04 3.65 4.03 2evnA4 SER 75 H 0.05 0.58 0.30 -0.55 8.46 8.85 2evnA4 SER 75 HA 0.07 0.15 0.76 -0.75 4.49 4.72 2evnA4 SER 75 HB2 0.06 0.07 0.10 -0.04 3.95 4.14 2evnA4 SER 75 HB3 0.07 -0.02 0.21 -0.04 3.93 4.14 2evnA4 CYS 76 H 0.05 0.50 0.02 -0.55 8.50 8.53 2evnA4 CYS 76 HA 0.09 0.06 0.62 -0.75 4.58 4.59 2evnA4 CYS 76 HB2 0.01 0.04 -0.03 -0.04 2.97 2.96 2evnA4 CYS 76 HB3 0.08 -0.02 0.14 -0.04 2.97 3.12 2evnA4 SER 77 H 0.09 0.28 -1.44 -0.55 8.46 6.85 2evnA4 SER 77 HA 0.11 -0.04 0.23 -0.75 4.49 4.03 2evnA4 SER 77 HB2 0.11 -0.06 0.08 -0.04 3.95 4.04 2evnA4 SER 77 HB3 0.11 0.32 0.15 -0.04 3.93 4.47 2evnA4 TYR 78 H 0.20 0.12 -0.73 -0.55 8.29 7.32 2evnA4 TYR 78 HA 0.05 0.11 0.65 -0.75 4.56 4.62 2evnA4 TYR 78 HB2 0.01 0.06 0.10 -0.04 3.06 3.19 2evnA4 TYR 78 HB3 0.00 -0.01 0.09 -0.04 2.98 3.03 2evnA4 TYR 78 HD2 -0.00 -0.00 0.00 -0.04 7.15 7.11 2evnA4 TYR 78 HE2 -0.03 -0.03 -0.08 -0.04 6.85 6.67 2evnA4 VAL 79 H -0.02 0.69 0.14 -0.55 8.24 8.49 2evnA4 VAL 79 HA -0.53 0.04 0.48 -0.75 4.13 3.37 2evnA4 VAL 79 HB 0.00 0.05 0.07 -0.04 2.12 2.20 2evnA4 VAL 79 HG13 0.03 0.01 -0.07 -0.04 0.97 0.90 2evnA4 VAL 79 HG23 -0.07 0.00 0.02 -0.04 0.95 0.86 2evnA4 SER 80 H 0.07 0.12 -0.25 -0.55 8.46 7.85 2evnA4 SER 80 HA 0.21 0.10 0.23 -0.75 4.49 4.27 2evnA4 SER 80 HB2 0.13 0.08 0.05 -0.04 3.95 4.17 2evnA4 SER 80 HB3 0.17 0.06 -0.10 -0.04 3.93 4.02 2evnA4 ASP 81 H 0.09 0.54 -0.38 -0.55 8.40 8.10 2evnA4 ASP 81 HA 0.25 -0.26 0.40 -0.75 4.63 4.27 2evnA4 ASP 81 HB2 0.15 -0.03 0.14 -0.04 2.71 2.93 2evnA4 ASP 81 HB3 0.10 0.13 0.22 -0.04 2.70 3.11 2evnA4 THR 82 H 0.03 0.35 -0.05 -0.55 8.28 8.07 2evnA4 THR 82 HA 0.09 0.16 0.78 -0.75 4.39 4.67 2evnA4 THR 82 HB 0.03 -0.02 0.09 -0.04 4.32 4.38 2evnA4 THR 82 HG23 -0.11 0.10 0.15 -0.04 1.22 1.32 2evnA4 PHE 83 H 0.14 0.40 0.14 -0.55 8.34 8.48 2evnA4 PHE 83 HA 0.02 0.05 0.22 -0.75 4.62 4.16 2evnA4 PHE 83 HB2 -0.08 -0.11 0.20 -0.04 3.15 3.12 2evnA4 PHE 83 HB3 0.05 0.04 -0.02 -0.04 3.06 3.08 2evnA4 PHE 83 HD2 0.06 0.00 -0.07 -0.04 7.28 7.23 2evnA4 PHE 83 HE2 0.03 0.03 -0.08 -0.04 7.38 7.32 2evnA4 PHE 83 HZ -0.03 0.03 -0.07 -0.04 7.32 7.21 2evnA4 LEU 84 H 0.18 0.27 -0.21 -0.55 8.37 8.06 2evnA4 LEU 84 HA 0.09 0.12 0.41 -0.75 4.35 4.21 2evnA4 LEU 84 HB2 0.14 0.45 0.29 -0.04 1.64 2.48 2evnA4 LEU 84 HB3 0.07 0.08 0.04 -0.04 1.64 1.79 2evnA4 LEU 84 HG 0.31 -0.11 -0.11 -0.04 1.64 1.69 2evnA4 LEU 84 HD13 0.28 0.02 -0.01 -0.04 0.93 1.17 2evnA4 LEU 84 HD23 0.05 0.02 0.02 -0.04 0.89 0.94 2evnA4 PRO 85 HA -0.01 0.04 0.48 -0.51 4.44 4.43 2evnA4 PRO 85 HB2 0.12 0.10 -0.04 -0.04 2.28 2.41 2evnA4 PRO 85 HB3 0.12 -0.04 0.07 -0.04 2.02 2.14 2evnA4 PRO 85 HG2 0.39 0.24 0.19 -0.04 2.03 2.81 2evnA4 PRO 85 HG3 0.15 -0.18 0.10 -0.04 2.03 2.06 2evnA4 PRO 85 HD2 0.13 0.07 -0.73 -0.04 3.68 3.11 2evnA4 PRO 85 HD3 0.12 0.21 0.06 -0.04 3.65 4.00 2evnA4 ARG 86 H -0.02 0.22 -0.53 -0.55 8.46 7.59 2evnA4 ARG 86 HA -0.07 0.03 0.45 -0.75 4.34 4.01 2evnA4 ARG 86 HB2 -0.04 -0.02 0.06 -0.04 1.90 1.86 2evnA4 ARG 86 HB3 -0.22 0.11 0.15 -0.04 1.80 1.79 2evnA4 ARG 86 HG2 -0.30 0.03 -0.21 -0.04 1.67 1.14 2evnA4 ARG 86 HG3 -0.09 -0.03 0.04 -0.04 1.67 1.55 2evnA4 ARG 86 HD2 0.03 -0.03 -0.03 -0.04 3.22 3.15 2evnA4 ARG 86 HD3 -0.12 -0.05 -0.03 -0.04 3.22 2.98 2evnA4 ASN 87 H -0.16 0.26 -0.29 -0.55 8.53 7.79 2evnA4 ASN 87 HA -0.21 0.19 0.82 -0.75 4.76 4.81 2evnA4 ASN 87 HB2 -0.14 -0.03 0.16 -0.04 2.88 2.83 2evnA4 ASN 87 HB3 -0.15 -0.07 0.07 -0.04 2.79 2.60 2evnA4 ASN 87 HD21 -1.19 0.33 -0.00 -0.04 7.03 6.13 2evnA4 ASN 87 HD22 -1.23 -0.06 -0.11 -0.04 7.74 6.29 2evnA4 PRO 88 HA -0.16 0.09 0.50 -0.51 4.44 4.36 2evnA4 PRO 88 HB2 -0.15 -0.02 0.25 -0.04 2.28 2.32 2evnA4 PRO 88 HB3 -0.11 -0.02 0.11 -0.04 2.02 1.96 2evnA4 PRO 88 HG2 -0.10 -0.03 0.04 -0.04 2.03 1.90 2evnA4 PRO 88 HG3 -0.09 0.22 -0.00 -0.04 2.03 2.11 2evnA4 PRO 88 HD2 -0.17 0.04 -0.01 -0.04 3.68 3.49 2evnA4 PRO 88 HD3 -0.14 0.28 -0.61 -0.04 3.65 3.14 2evnA4 SER 89 H -0.59 0.58 0.08 -0.55 8.46 7.99 2evnA4 SER 89 HA -0.47 0.24 0.87 -0.75 4.49 4.37 2evnA4 SER 89 HB2 -1.17 0.00 0.07 -0.04 3.95 2.81 2evnA4 SER 89 HB3 -0.61 0.05 -0.13 -0.04 3.93 3.20 2evnA4 TRP 90 H -0.41 0.13 0.19 -0.55 7.97 7.33 2evnA4 TRP 90 HA -0.28 0.29 0.89 -0.75 4.62 4.77 2evnA4 TRP 90 HB2 -1.03 0.03 0.04 -0.04 3.23 2.23 2evnA4 TRP 90 HB3 -1.35 -0.01 0.12 -0.04 3.23 1.95 2evnA4 TRP 90 HD1 -0.40 0.08 0.03 -0.04 7.22 6.88 2evnA4 TRP 90 HE1 -0.08 0.01 -0.04 -0.04 10.20 10.05 2evnA4 TRP 90 HE3 -0.14 0.04 -0.07 -0.04 7.59 7.39 2evnA4 TRP 90 HZ2 -0.02 -0.01 -0.06 -0.04 7.44 7.30 2evnA4 TRP 90 HZ3 -0.02 0.04 -0.15 -0.04 7.13 6.96 2evnA4 TRP 90 HH2 -0.01 0.00 -0.08 -0.04 7.19 7.06 2evnA4 LYS 91 H -0.14 0.06 -0.12 -0.55 8.42 7.66 2evnA4 LYS 91 HA -0.00 0.04 0.34 -0.75 4.32 3.95 2evnA4 LYS 91 HB2 -0.08 0.06 -0.01 -0.04 1.87 1.80 2evnA4 LYS 91 HB3 -0.03 0.08 0.01 -0.04 1.79 1.80 2evnA4 LYS 91 HG2 -0.04 0.07 -0.01 -0.04 1.46 1.44 2evnA4 LYS 91 HG3 -0.10 -0.11 -0.01 -0.04 1.46 1.20 2evnA4 LYS 91 HD2 -0.09 0.07 -0.04 -0.04 1.69 1.60 2evnA4 LYS 91 HD3 -0.06 -0.02 -0.04 -0.04 1.68 1.52 2evnA4 LYS 91 HE2 -0.06 -0.12 -0.28 -0.04 2.99 2.49 2evnA4 LYS 91 HE3 -0.08 0.09 -0.08 -0.04 2.99 2.88 2evnA4 PRO 92 HA -0.01 0.09 0.36 -0.51 4.44 4.37 2evnA4 PRO 92 HB2 0.00 0.08 -0.08 -0.04 2.28 2.24 2evnA4 PRO 92 HB3 -0.03 -0.01 0.05 -0.04 2.02 1.99 2evnA4 PRO 92 HG2 -0.02 0.08 -0.13 -0.04 2.03 1.92 2evnA4 PRO 92 HG3 -0.08 0.05 -0.05 -0.04 2.03 1.91 2evnA4 PRO 92 HD2 -0.11 -0.17 -0.32 -0.04 3.68 3.04 2evnA4 PRO 92 HD3 -0.08 0.13 -0.05 -0.04 3.65 3.60 2evnA4 LEU 93 H 0.05 0.10 -0.95 -0.55 8.37 7.01 2evnA4 LEU 93 HA 0.07 0.19 0.72 -0.75 4.35 4.57 2evnA4 LEU 93 HB2 0.19 0.08 0.12 -0.04 1.64 1.99 2evnA4 LEU 93 HB3 0.18 -0.06 0.03 -0.04 1.64 1.75 2evnA4 LEU 93 HG 0.15 -0.09 -0.10 -0.04 1.64 1.56 2evnA4 LEU 93 HD13 0.36 -0.03 0.05 -0.04 0.93 1.28 2evnA4 LEU 93 HD23 0.12 0.08 -0.12 -0.04 0.89 0.93 2evnA4 ILE 94 H 0.08 0.20 0.03 -0.55 8.25 8.01 2evnA4 ILE 94 HA -0.00 0.47 0.92 -0.75 4.18 4.82 2evnA4 ILE 94 HB 0.09 -0.20 0.18 -0.04 1.89 1.92 2evnA4 ILE 94 HG12 0.12 0.16 -0.07 -0.04 1.49 1.66 2evnA4 ILE 94 HG13 0.10 -0.01 -0.41 -0.04 1.21 0.84 2evnA4 ILE 94 HG23 0.31 -0.02 -0.23 -0.04 0.93 0.95 2evnA4 ILE 94 HD13 0.20 0.03 -0.15 -0.04 0.88 0.92 2evnA4 HIS 95 H -0.03 0.03 0.15 -0.55 8.41 8.02 2evnA4 HIS 95 HA 0.02 0.18 0.67 -0.75 4.63 4.75 2evnA4 HIS 95 HB2 0.04 0.00 0.26 -0.04 3.26 3.52 2evnA4 HIS 95 HB3 0.01 -0.19 0.14 -0.04 3.20 3.12 2evnA4 HIS 95 HD2 0.05 -0.01 0.10 -0.04 6.97 7.06 2evnA4 HIS 95 HE1 0.02 0.01 0.01 -0.04 7.75 7.75 2evnA4 SER 96 H 0.15 0.11 0.05 -0.55 8.46 8.22 2evnA4 SER 96 HA 0.03 0.12 0.11 -0.75 4.49 4.00 2evnA4 SER 96 HB2 -0.02 -0.24 0.00 -0.04 3.95 3.65 2evnA4 SER 96 HB3 -0.04 0.02 -0.03 -0.04 3.93 3.84 2evnA4 GLU 97 H -0.02 0.02 0.02 -0.55 8.60 8.07 2evnA4 GLU 97 HA 0.06 0.31 0.68 -0.75 4.29 4.59 2evnA4 GLU 97 HB2 -0.25 -0.15 0.05 -0.04 2.09 1.70 2evnA4 GLU 97 HB3 -0.04 0.09 0.21 -0.04 1.99 2.22 2evnA4 GLU 97 HG2 -0.02 0.09 -0.34 -0.04 2.34 2.03 2evnA4 GLU 97 HG3 -0.07 -0.10 -0.56 -0.04 2.34 1.56 2evnA4 VAL 98 H 0.05 0.20 0.11 -0.55 8.24 8.05 2evnA4 VAL 98 HA 0.05 0.27 1.08 -0.75 4.13 4.78 2evnA4 VAL 98 HB 0.16 -0.03 -0.02 -0.04 2.12 2.19 2evnA4 VAL 98 HG13 0.18 0.01 -0.09 -0.04 0.97 1.03 2evnA4 VAL 98 HG23 0.10 0.02 0.01 -0.04 0.95 1.04 2evnA4 PHE 99 H 0.14 0.10 0.19 -0.55 8.34 8.22 2evnA4 PHE 99 HA 0.01 0.20 0.35 -0.75 4.62 4.42 2evnA4 PHE 99 HB2 0.01 0.07 0.15 -0.04 3.15 3.34 2evnA4 PHE 99 HB3 0.02 -0.02 0.08 -0.04 3.06 3.10 2evnA4 PHE 99 HD2 0.02 -0.06 0.06 -0.04 7.28 7.26 2evnA4 PHE 99 HE2 0.01 0.16 0.07 -0.04 7.38 7.58 2evnA4 PHE 99 HZ 0.00 0.04 0.02 -0.04 7.32 7.34 2evnA4 LYS 100 H -0.33 -0.14 -0.41 -0.55 8.42 6.99 2evnA4 LYS 100 HA -0.19 0.29 0.84 -0.75 4.32 4.50 2evnA4 LYS 100 HB2 -0.20 0.10 -0.07 -0.04 1.87 1.66 2evnA4 LYS 100 HB3 -0.54 0.04 -0.05 -0.04 1.79 1.19 2evnA4 LYS 100 HG2 -0.28 0.12 -0.10 -0.04 1.46 1.15 2evnA4 LYS 100 HG3 -0.39 -0.23 -0.07 -0.04 1.46 0.72 2evnA4 LYS 100 HD2 -0.09 -0.46 -0.12 -0.04 1.69 0.98 2evnA4 LYS 100 HD3 -0.12 0.17 -0.58 -0.04 1.68 1.11 2evnA4 LYS 100 HE2 -0.10 0.05 -0.15 -0.04 2.99 2.75 2evnA4 LYS 100 HE3 -0.05 -0.00 -0.24 -0.04 2.99 2.66 2evnA4 SER 101 H -0.12 -0.14 -0.30 -0.55 8.46 7.36 2evnA4 SER 101 HA -0.10 -0.09 0.25 -0.75 4.49 3.80 2evnA4 SER 101 HB2 -0.07 -0.02 -0.10 -0.04 3.95 3.72 2evnA4 SER 101 HB3 -0.06 0.06 -0.11 -0.04 3.93 3.78 2evnA4 SER 102 H -0.03 -0.05 -0.06 -0.55 8.46 7.78 2evnA4 SER 102 HA -0.02 0.19 0.58 -0.75 4.49 4.48 2evnA4 SER 102 HB2 0.06 -0.09 0.06 -0.04 3.95 3.94 2evnA4 SER 102 HB3 0.02 0.09 -0.02 -0.04 3.93 3.97 2evnA4 ILE 103 H 0.08 0.10 -0.03 -0.55 8.25 7.86 2evnA4 ILE 103 HA 0.00 0.15 0.06 -0.75 4.18 3.64 2evnA4 ILE 103 HB 0.02 0.22 0.04 -0.04 1.89 2.13 2evnA4 ILE 103 HG12 0.07 -0.03 0.02 -0.04 1.49 1.51 2evnA4 ILE 103 HG13 0.03 0.00 0.04 -0.04 1.21 1.24 2evnA4 ILE 103 HG23 0.06 -0.00 -0.11 -0.04 0.93 0.83 2evnA4 ILE 103 HD13 0.03 0.00 -0.00 -0.04 0.88 0.87