============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. HIS 2 0.900 78.658 291.957 224.248 -99.200 -91.000 HIS 5 0.900 74.940 284.232 223.179 -99.200 -91.000 PHE 11 1.000 66.266 281.450 229.576 -99.200 -91.000 TRP 15 1.040 65.717 283.364 233.473 -99.200 -91.000 TRP6 15 1.020 65.408 285.561 234.249 -99.200 -91.000 TYR 18 0.840 65.957 287.532 238.992 -99.200 -91.000 PHE 19 1.000 61.643 284.880 238.698 -99.200 -91.000 TRP 27 1.040 63.727 297.561 240.442 -99.200 -91.000 TRP6 27 1.020 65.619 296.512 239.468 -99.200 -91.000 TYR 39 0.840 64.952 286.304 227.556 -99.200 -91.000 PHE 61 1.000 45.529 285.659 245.292 -99.200 -91.000 HIS 78 0.900 51.961 277.246 219.545 -99.200 -91.000 TYR 82 0.840 46.799 278.660 231.793 -99.200 -91.000 TYR 84 0.840 53.819 270.175 230.828 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ocoE1 SER 1 HA -0.10 0.02 0.21 -0.75 4.49 3.87 1ocoE1 SER 1 HB2 -0.35 0.00 -0.05 -0.04 3.95 3.50 1ocoE1 SER 1 HB3 -0.18 0.00 0.05 -0.04 3.93 3.75 1ocoE1 HIS 2 H -0.40 0.15 0.10 -0.55 8.41 7.72 1ocoE1 HIS 2 HA 0.05 0.07 0.58 -0.75 4.63 4.57 1ocoE1 HIS 2 HB2 -0.01 0.00 0.15 -0.04 3.26 3.37 1ocoE1 HIS 2 HB3 0.02 0.00 0.06 -0.04 3.20 3.23 1ocoE1 HIS 2 HD2 0.01 0.00 0.05 -0.04 6.97 6.98 1ocoE1 HIS 2 HE1 0.03 0.02 -0.04 -0.04 7.75 7.72 1ocoE1 GLY 3 H 0.05 0.18 0.10 -0.55 8.43 8.22 1ocoE1 GLY 3 HA2 -0.10 -0.01 0.34 -0.51 4.01 3.73 1ocoE1 GLY 3 HA3 -0.09 0.09 0.43 -0.51 4.01 3.94 1ocoE1 SER 4 H -0.24 0.29 -1.25 -0.55 8.46 6.72 1ocoE1 SER 4 HA -0.19 -0.00 0.45 -0.75 4.49 3.99 1ocoE1 SER 4 HB2 -0.09 -0.05 -0.05 -0.04 3.95 3.72 1ocoE1 SER 4 HB3 -0.10 0.00 -0.03 -0.04 3.93 3.76 1ocoE1 HIS 5 H -0.13 0.24 0.24 -0.55 8.41 8.21 1ocoE1 HIS 5 HA 0.01 0.16 0.84 -0.75 4.63 4.88 1ocoE1 HIS 5 HB2 -0.00 -0.01 0.00 -0.04 3.26 3.21 1ocoE1 HIS 5 HB3 -0.01 -0.02 0.04 -0.04 3.20 3.17 1ocoE1 HIS 5 HD2 0.00 -0.01 -0.05 -0.04 6.97 6.86 1ocoE1 HIS 5 HE1 0.04 0.06 -0.03 -0.04 7.75 7.77 1ocoE1 GLU 6 H 0.13 0.14 0.10 -0.55 8.60 8.43 1ocoE1 GLU 6 HA 0.06 0.14 0.69 -0.75 4.29 4.43 1ocoE1 GLU 6 HB2 0.09 -0.11 0.05 -0.04 2.09 2.09 1ocoE1 GLU 6 HB3 0.07 0.05 -0.01 -0.04 1.99 2.06 1ocoE1 GLU 6 HG2 0.14 -0.02 0.09 -0.04 2.34 2.50 1ocoE1 GLU 6 HG3 0.21 0.02 -0.12 -0.04 2.34 2.41 1ocoE1 THR 7 H 0.06 0.06 0.17 -0.55 8.28 8.02 1ocoE1 THR 7 HA 0.03 0.23 0.62 -0.75 4.39 4.52 1ocoE1 THR 7 HB 0.03 0.03 0.17 -0.04 4.32 4.51 1ocoE1 THR 7 HG23 0.03 0.05 0.08 -0.04 1.22 1.34 1ocoE1 ASP 8 H 0.03 0.21 0.17 -0.55 8.40 8.27 1ocoE1 ASP 8 HA 0.09 0.15 0.34 -0.75 4.63 4.46 1ocoE1 ASP 8 HB2 0.04 -0.05 0.17 -0.04 2.71 2.83 1ocoE1 ASP 8 HB3 0.07 0.05 0.03 -0.04 2.70 2.80 1ocoE1 GLU 9 H 0.07 0.11 -0.08 -0.55 8.60 8.15 1ocoE1 GLU 9 HA 0.10 0.09 0.36 -0.75 4.29 4.07 1ocoE1 GLU 9 HB2 0.05 -0.02 0.04 -0.04 2.09 2.13 1ocoE1 GLU 9 HB3 0.05 0.07 0.04 -0.04 1.99 2.12 1ocoE1 GLU 9 HG2 0.04 0.09 0.04 -0.04 2.34 2.47 1ocoE1 GLU 9 HG3 0.05 0.02 0.06 -0.04 2.34 2.43 1ocoE1 GLU 10 H 0.08 0.04 -0.31 -0.55 8.60 7.86 1ocoE1 GLU 10 HA 0.05 0.06 0.37 -0.75 4.29 4.01 1ocoE1 GLU 10 HB2 0.08 0.07 0.11 -0.04 2.09 2.31 1ocoE1 GLU 10 HB3 0.04 0.07 0.03 -0.04 1.99 2.09 1ocoE1 GLU 10 HG2 0.03 0.06 0.03 -0.04 2.34 2.43 1ocoE1 GLU 10 HG3 0.05 -0.11 0.08 -0.04 2.34 2.32 1ocoE1 PHE 11 H 0.25 0.51 -0.21 -0.55 8.34 8.33 1ocoE1 PHE 11 HA 0.07 0.03 0.39 -0.75 4.62 4.36 1ocoE1 PHE 11 HB2 0.06 0.01 0.02 -0.04 3.15 3.20 1ocoE1 PHE 11 HB3 0.09 0.13 0.18 -0.04 3.06 3.43 1ocoE1 PHE 11 HD2 0.14 -0.02 -0.08 -0.04 7.28 7.28 1ocoE1 PHE 11 HE2 0.21 0.01 -0.08 -0.04 7.38 7.48 1ocoE1 PHE 11 HZ 0.40 0.07 -0.06 -0.04 7.32 7.70 1ocoE1 ASP 12 H 0.28 0.63 -0.04 -0.55 8.40 8.72 1ocoE1 ASP 12 HA 0.19 0.02 0.39 -0.75 4.63 4.47 1ocoE1 ASP 12 HB2 0.15 0.12 0.16 -0.04 2.71 3.09 1ocoE1 ASP 12 HB3 0.14 -0.07 -0.01 -0.04 2.70 2.72 1ocoE1 ALA 13 H 0.08 0.56 -0.14 -0.55 8.40 8.35 1ocoE1 ALA 13 HA 0.05 -0.00 0.43 -0.75 4.34 4.07 1ocoE1 ALA 13 HB3 0.02 0.03 0.12 -0.04 1.41 1.54 1ocoE1 ARG 14 H -0.07 0.70 -0.03 -0.55 8.46 8.52 1ocoE1 ARG 14 HA -0.17 -0.03 0.31 -0.75 4.34 3.70 1ocoE1 ARG 14 HB2 -0.18 0.02 0.15 -0.04 1.90 1.85 1ocoE1 ARG 14 HB3 -0.42 0.21 0.17 -0.04 1.80 1.71 1ocoE1 ARG 14 HG2 -0.87 0.00 -0.14 -0.04 1.67 0.62 1ocoE1 ARG 14 HG3 -0.34 -0.04 0.05 -0.04 1.67 1.30 1ocoE1 ARG 14 HD2 -0.27 -0.01 -0.02 -0.04 3.22 2.88 1ocoE1 ARG 14 HD3 -0.16 -0.03 -0.02 -0.04 3.22 2.97 1ocoE1 TRP 15 H -0.05 0.31 -0.63 -0.55 7.97 7.05 1ocoE1 TRP 15 HA -0.14 0.08 0.68 -0.75 4.62 4.48 1ocoE1 TRP 15 HB2 -0.16 0.08 0.14 -0.04 3.23 3.24 1ocoE1 TRP 15 HB3 0.04 -0.04 -0.02 -0.04 3.23 3.17 1ocoE1 TRP 15 HD1 -1.48 0.10 -0.09 -0.04 7.22 5.72 1ocoE1 TRP 15 HE1 -0.53 -0.02 -0.05 -0.04 10.20 9.55 1ocoE1 TRP 15 HE3 -0.61 -0.05 0.05 -0.04 7.59 6.94 1ocoE1 TRP 15 HZ2 -0.01 0.01 -0.07 -0.04 7.44 7.32 1ocoE1 TRP 15 HZ3 -1.31 -0.06 0.04 -0.04 7.13 5.76 1ocoE1 TRP 15 HH2 -0.42 -0.00 -0.02 -0.04 7.19 6.70 1ocoE1 VAL 16 H 0.18 0.63 0.17 -0.55 8.24 8.67 1ocoE1 VAL 16 HA 0.26 0.02 0.47 -0.75 4.13 4.13 1ocoE1 VAL 16 HB 0.09 0.04 0.22 -0.04 2.12 2.43 1ocoE1 VAL 16 HG13 0.09 -0.00 -0.06 -0.04 0.97 0.96 1ocoE1 VAL 16 HG23 0.13 0.10 -0.07 -0.04 0.95 1.07 1ocoE1 THR 17 H 0.05 0.76 -0.12 -0.55 8.28 8.42 1ocoE1 THR 17 HA 0.03 0.01 0.29 -0.75 4.39 3.96 1ocoE1 THR 17 HB -0.04 0.11 -0.02 -0.04 4.32 4.33 1ocoE1 THR 17 HG23 -0.03 -0.01 -0.15 -0.04 1.22 0.99 1ocoE1 TYR 18 H 0.04 0.28 -0.36 -0.55 8.29 7.69 1ocoE1 TYR 18 HA -0.16 -0.03 0.42 -0.75 4.56 4.04 1ocoE1 TYR 18 HB2 -0.51 0.10 0.23 -0.04 3.06 2.84 1ocoE1 TYR 18 HB3 -0.30 0.13 0.29 -0.04 2.98 3.06 1ocoE1 TYR 18 HD2 -0.89 0.02 -0.06 -0.04 7.15 6.17 1ocoE1 TYR 18 HE2 -0.14 0.01 0.03 -0.04 6.85 6.71 1ocoE1 PHE 19 H 0.25 0.63 -0.05 -0.55 8.34 8.62 1ocoE1 PHE 19 HA 0.04 0.04 0.37 -0.75 4.62 4.32 1ocoE1 PHE 19 HB2 0.17 0.07 0.07 -0.04 3.15 3.41 1ocoE1 PHE 19 HB3 0.10 -0.03 -0.27 -0.04 3.06 2.83 1ocoE1 PHE 19 HD2 0.22 0.03 -0.03 -0.04 7.28 7.46 1ocoE1 PHE 19 HE2 0.11 0.03 -0.01 -0.04 7.38 7.46 1ocoE1 PHE 19 HZ -0.01 -0.06 -0.28 -0.04 7.32 6.92 1ocoE1 ASN 20 H 0.10 0.26 -0.59 -0.55 8.53 7.75 1ocoE1 ASN 20 HA 0.08 0.17 0.69 -0.75 4.76 4.95 1ocoE1 ASN 20 HB2 0.05 0.06 0.07 -0.04 2.88 3.02 1ocoE1 ASN 20 HB3 0.04 -0.09 0.05 -0.04 2.79 2.74 1ocoE1 ASN 20 HD21 0.06 -0.09 -0.02 -0.04 7.03 6.94 1ocoE1 ASN 20 HD22 0.06 -0.05 -0.08 -0.04 7.74 7.62 1ocoE1 LYS 21 H -0.06 0.37 -0.25 -0.55 8.42 7.93 1ocoE1 LYS 21 HA -0.04 -0.01 0.37 -0.75 4.32 3.88 1ocoE1 LYS 21 HB2 -0.11 0.02 0.12 -0.04 1.87 1.86 1ocoE1 LYS 21 HB3 -0.15 0.10 0.12 -0.04 1.79 1.81 1ocoE1 LYS 21 HG2 -0.06 -0.07 -0.37 -0.04 1.46 0.92 1ocoE1 LYS 21 HG3 -0.04 -0.10 -0.10 -0.04 1.46 1.18 1ocoE1 LYS 21 HD2 -0.04 -0.03 -0.06 -0.04 1.69 1.52 1ocoE1 LYS 21 HD3 -0.08 0.04 -0.01 -0.04 1.68 1.59 1ocoE1 LYS 21 HE2 -0.06 -0.02 -0.03 -0.04 2.99 2.85 1ocoE1 LYS 21 HE3 -0.11 -0.00 -0.05 -0.04 2.99 2.79 1ocoE1 PRO 22 HA 0.01 0.13 0.53 -0.51 4.44 4.60 1ocoE1 PRO 22 HB2 0.00 0.01 0.04 -0.04 2.28 2.29 1ocoE1 PRO 22 HB3 0.00 0.04 0.17 -0.04 2.02 2.20 1ocoE1 PRO 22 HG2 -0.01 -0.12 0.14 -0.04 2.03 1.99 1ocoE1 PRO 22 HG3 -0.01 0.03 0.11 -0.04 2.03 2.12 1ocoE1 PRO 22 HD2 -0.02 0.01 0.26 -0.04 3.68 3.89 1ocoE1 PRO 22 HD3 -0.01 0.21 0.24 -0.04 3.65 4.05 1ocoE1 ASP 23 H -0.01 0.07 -0.18 -0.55 8.40 7.73 1ocoE1 ASP 23 HA 0.00 0.21 0.52 -0.75 4.63 4.61 1ocoE1 ASP 23 HB2 -0.01 -0.02 0.14 -0.04 2.71 2.79 1ocoE1 ASP 23 HB3 -0.01 -0.00 0.03 -0.04 2.70 2.68 1ocoE1 ILE 24 H -0.00 0.44 -0.78 -0.55 8.25 7.35 1ocoE1 ILE 24 HA -0.02 -0.08 0.43 -0.75 4.18 3.76 1ocoE1 ILE 24 HB -0.07 0.09 0.03 -0.04 1.89 1.91 1ocoE1 ILE 24 HG12 0.05 0.06 -0.20 -0.04 1.49 1.36 1ocoE1 ILE 24 HG13 -0.06 -0.17 0.01 -0.04 1.21 0.94 1ocoE1 ILE 24 HG23 0.04 0.04 -0.04 -0.04 0.93 0.92 1ocoE1 ILE 24 HD13 -0.01 0.04 -0.15 -0.04 0.88 0.73 1ocoE1 ASP 25 H 0.07 -0.00 0.18 -0.55 8.40 8.10 1ocoE1 ASP 25 HA 0.06 0.36 0.92 -0.75 4.63 5.22 1ocoE1 ASP 25 HB2 0.08 -0.07 0.19 -0.04 2.71 2.87 1ocoE1 ASP 25 HB3 0.05 0.17 0.06 -0.04 2.70 2.94 1ocoE1 ALA 26 H 0.10 0.23 0.15 -0.55 8.40 8.33 1ocoE1 ALA 26 HA 0.10 0.14 0.31 -0.75 4.34 4.13 1ocoE1 ALA 26 HB3 0.09 0.04 0.10 -0.04 1.41 1.59 1ocoE1 TRP 27 H 0.30 0.10 -0.17 -0.55 7.97 7.65 1ocoE1 TRP 27 HA 0.05 0.10 0.41 -0.75 4.62 4.43 1ocoE1 TRP 27 HB2 0.03 0.03 0.11 -0.04 3.23 3.36 1ocoE1 TRP 27 HB3 0.03 -0.04 0.10 -0.04 3.23 3.28 1ocoE1 TRP 27 HD1 0.03 0.01 0.02 -0.04 7.22 7.23 1ocoE1 TRP 27 HE1 0.03 0.03 -0.01 -0.04 10.20 10.20 1ocoE1 TRP 27 HE3 0.06 -0.03 -0.22 -0.04 7.59 7.36 1ocoE1 TRP 27 HZ2 0.03 0.02 -0.03 -0.04 7.44 7.43 1ocoE1 TRP 27 HZ3 0.07 0.03 -0.05 -0.04 7.13 7.14 1ocoE1 TRP 27 HH2 0.04 0.03 -0.03 -0.04 7.19 7.19 1ocoE1 GLU 28 H 0.41 0.08 -0.16 -0.55 8.60 8.38 1ocoE1 GLU 28 HA 0.25 0.03 0.37 -0.75 4.29 4.19 1ocoE1 GLU 28 HB2 0.11 0.09 0.07 -0.04 2.09 2.32 1ocoE1 GLU 28 HB3 0.08 0.06 0.06 -0.04 1.99 2.14 1ocoE1 GLU 28 HG2 0.50 0.03 0.03 -0.04 2.34 2.86 1ocoE1 GLU 28 HG3 0.45 -0.12 0.07 -0.04 2.34 2.69 1ocoE1 LEU 29 H 0.15 0.35 -0.36 -0.55 8.37 7.97 1ocoE1 LEU 29 HA 0.34 0.07 0.41 -0.75 4.35 4.42 1ocoE1 LEU 29 HB2 0.12 0.10 -0.03 -0.04 1.64 1.79 1ocoE1 LEU 29 HB3 0.09 0.01 0.05 -0.04 1.64 1.75 1ocoE1 LEU 29 HG 0.09 0.07 -0.17 -0.04 1.64 1.60 1ocoE1 LEU 29 HD13 0.03 -0.01 -0.14 -0.04 0.93 0.76 1ocoE1 LEU 29 HD23 0.18 0.01 -0.01 -0.04 0.89 1.03 1ocoE1 ARG 30 H 0.03 0.62 -0.02 -0.55 8.46 8.54 1ocoE1 ARG 30 HA -0.01 0.00 0.41 -0.75 4.34 3.99 1ocoE1 ARG 30 HB2 -0.11 0.16 0.22 -0.04 1.90 2.12 1ocoE1 ARG 30 HB3 -0.14 -0.03 -0.05 -0.04 1.80 1.53 1ocoE1 ARG 30 HG2 -0.03 -0.03 0.03 -0.04 1.67 1.59 1ocoE1 ARG 30 HG3 0.00 0.00 0.04 -0.04 1.67 1.68 1ocoE1 ARG 30 HD2 -0.05 -0.00 -0.01 -0.04 3.22 3.12 1ocoE1 ARG 30 HD3 -0.01 -0.02 -0.01 -0.04 3.22 3.14 1ocoE1 LYS 31 H -0.25 0.64 -0.07 -0.55 8.42 8.18 1ocoE1 LYS 31 HA -0.32 0.01 0.36 -0.75 4.32 3.61 1ocoE1 LYS 31 HB2 -1.14 -0.00 0.06 -0.04 1.87 0.74 1ocoE1 LYS 31 HB3 -0.24 0.01 0.16 -0.04 1.79 1.69 1ocoE1 LYS 31 HG2 -0.16 -0.02 -0.04 -0.04 1.46 1.19 1ocoE1 LYS 31 HG3 -0.14 0.02 -0.27 -0.04 1.46 1.04 1ocoE1 LYS 31 HD2 -0.31 -0.01 -0.01 -0.04 1.69 1.32 1ocoE1 LYS 31 HD3 -0.73 -0.02 -0.03 -0.04 1.68 0.86 1ocoE1 LYS 31 HE2 -0.05 0.01 -0.07 -0.04 2.99 2.84 1ocoE1 LYS 31 HE3 -0.02 -0.00 -0.04 -0.04 2.99 2.89 1ocoE1 GLY 32 H 0.18 0.59 -0.12 -0.55 8.43 8.54 1ocoE1 GLY 32 HA2 -0.06 -0.04 0.30 -0.51 4.01 3.70 1ocoE1 GLY 32 HA3 0.16 0.11 0.31 -0.51 4.01 4.09 1ocoE1 MET 33 H 0.19 0.50 -0.17 -0.55 8.47 8.45 1ocoE1 MET 33 HA -0.03 -0.00 0.38 -0.75 4.52 4.11 1ocoE1 MET 33 HB2 -0.00 0.07 0.13 -0.04 2.15 2.30 1ocoE1 MET 33 HB3 -0.07 -0.03 -0.06 -0.04 2.03 1.83 1ocoE1 MET 33 HG2 -0.02 0.09 0.02 -0.04 2.63 2.68 1ocoE1 MET 33 HG3 -0.10 -0.03 -0.02 -0.04 2.56 2.37 1ocoE1 MET 33 HE3 -0.11 -0.00 -0.03 -0.04 2.10 1.91 1ocoE1 ASN 34 H -0.08 0.75 0.03 -0.55 8.53 8.69 1ocoE1 ASN 34 HA -0.11 -0.02 0.40 -0.75 4.76 4.28 1ocoE1 ASN 34 HB2 -0.13 0.15 0.14 -0.04 2.88 2.99 1ocoE1 ASN 34 HB3 -0.11 -0.07 0.03 -0.04 2.79 2.61 1ocoE1 ASN 34 HD21 -0.08 -0.08 -0.02 -0.04 7.03 6.81 1ocoE1 ASN 34 HD22 -0.13 -0.03 -0.14 -0.04 7.74 7.40 1ocoE1 THR 35 H -0.16 0.57 -0.43 -0.55 8.28 7.70 1ocoE1 THR 35 HA -0.20 0.05 0.55 -0.75 4.39 4.04 1ocoE1 THR 35 HB -0.13 0.17 0.13 -0.04 4.32 4.45 1ocoE1 THR 35 HG23 -0.08 -0.03 -0.19 -0.04 1.22 0.87 1ocoE1 LEU 36 H -0.43 0.69 0.15 -0.55 8.37 8.24 1ocoE1 LEU 36 HA -0.68 -0.06 0.31 -0.75 4.35 3.17 1ocoE1 LEU 36 HB2 -0.71 0.19 0.19 -0.04 1.64 1.26 1ocoE1 LEU 36 HB3 -0.32 0.06 0.08 -0.04 1.64 1.41 1ocoE1 LEU 36 HG -0.29 -0.01 -0.02 -0.04 1.64 1.28 1ocoE1 LEU 36 HD13 -1.45 -0.02 0.00 -0.04 0.93 -0.58 1ocoE1 LEU 36 HD23 -0.29 -0.02 -0.07 -0.04 0.89 0.46 1ocoE1 VAL 37 H -0.24 0.37 -0.58 -0.55 8.24 7.24 1ocoE1 VAL 37 HA -0.12 0.09 0.40 -0.75 4.13 3.75 1ocoE1 VAL 37 HB -0.13 0.19 0.07 -0.04 2.12 2.20 1ocoE1 VAL 37 HG13 -0.09 -0.00 -0.09 -0.04 0.97 0.75 1ocoE1 VAL 37 HG23 -0.09 -0.04 0.00 -0.04 0.95 0.79 1ocoE1 GLY 38 H -0.29 0.56 -0.24 -0.55 8.43 7.90 1ocoE1 GLY 38 HA2 -0.06 0.08 0.59 -0.51 4.01 4.11 1ocoE1 GLY 38 HA3 -0.11 -0.05 0.32 -0.51 4.01 3.66 1ocoE1 TYR 39 H -0.11 0.31 -0.27 -0.55 8.29 7.67 1ocoE1 TYR 39 HA -0.03 0.04 0.58 -0.75 4.56 4.40 1ocoE1 TYR 39 HB2 -0.02 0.22 0.03 -0.04 3.06 3.26 1ocoE1 TYR 39 HB3 -0.08 -0.12 -0.02 -0.04 2.98 2.72 1ocoE1 TYR 39 HD2 0.19 0.02 -0.10 -0.04 7.15 7.22 1ocoE1 TYR 39 HE2 0.41 -0.03 -0.07 -0.04 6.85 7.11 1ocoE1 ASP 40 H 0.03 0.07 0.07 -0.55 8.40 8.03 1ocoE1 ASP 40 HA 0.02 0.20 0.61 -0.75 4.63 4.70 1ocoE1 ASP 40 HB2 -0.00 0.01 0.11 -0.04 2.71 2.79 1ocoE1 ASP 40 HB3 -0.04 -0.06 0.24 -0.04 2.70 2.80 1ocoE1 LEU 41 H 0.03 0.57 -0.04 -0.55 8.37 8.39 1ocoE1 LEU 41 HA 0.01 -0.01 0.30 -0.75 4.35 3.89 1ocoE1 LEU 41 HB2 0.03 0.07 -0.16 -0.04 1.64 1.54 1ocoE1 LEU 41 HB3 -0.02 0.09 0.17 -0.04 1.64 1.84 1ocoE1 LEU 41 HG -0.00 -0.15 -0.75 -0.04 1.64 0.70 1ocoE1 LEU 41 HD13 0.15 0.02 -0.29 -0.04 0.93 0.77 1ocoE1 LEU 41 HD23 -0.19 -0.02 -0.13 -0.04 0.89 0.51 1ocoE1 VAL 42 H 0.04 0.10 0.07 -0.55 8.24 7.90 1ocoE1 VAL 42 HA 0.03 0.19 0.62 -0.75 4.13 4.21 1ocoE1 VAL 42 HB 0.06 -0.10 0.10 -0.04 2.12 2.14 1ocoE1 VAL 42 HG13 0.07 0.04 -0.10 -0.04 0.97 0.94 1ocoE1 VAL 42 HG23 0.05 -0.00 -0.14 -0.04 0.95 0.82 1ocoE1 PRO 43 HA 0.08 -0.01 0.39 -0.51 4.44 4.39 1ocoE1 PRO 43 HB2 -0.01 -0.01 -0.06 -0.04 2.28 2.15 1ocoE1 PRO 43 HB3 -0.02 -0.02 0.01 -0.04 2.02 1.95 1ocoE1 PRO 43 HG2 -0.07 0.04 -0.04 -0.04 2.03 1.92 1ocoE1 PRO 43 HG3 -0.04 0.12 -0.06 -0.04 2.03 2.02 1ocoE1 PRO 43 HD2 -0.00 0.03 0.12 -0.04 3.68 3.80 1ocoE1 PRO 43 HD3 -0.00 0.31 0.20 -0.04 3.65 4.11 1ocoE1 GLU 44 H 0.11 0.07 0.13 -0.55 8.60 8.37 1ocoE1 GLU 44 HA 0.10 0.19 0.48 -0.75 4.29 4.30 1ocoE1 GLU 44 HB2 0.13 -0.01 0.14 -0.04 2.09 2.31 1ocoE1 GLU 44 HB3 0.10 -0.17 -0.04 -0.04 1.99 1.83 1ocoE1 GLU 44 HG2 0.12 0.09 0.07 -0.04 2.34 2.57 1ocoE1 GLU 44 HG3 0.13 -0.02 0.04 -0.04 2.34 2.44 1ocoE1 PRO 45 HA -0.01 0.12 0.30 -0.51 4.44 4.34 1ocoE1 PRO 45 HB2 -0.03 0.02 0.06 -0.04 2.28 2.29 1ocoE1 PRO 45 HB3 -0.09 0.13 0.04 -0.04 2.02 2.06 1ocoE1 PRO 45 HG2 -0.09 0.06 0.08 -0.04 2.03 2.04 1ocoE1 PRO 45 HG3 -0.02 0.10 0.09 -0.04 2.03 2.15 1ocoE1 PRO 45 HD2 0.09 0.04 0.20 -0.04 3.68 3.97 1ocoE1 PRO 45 HD3 0.14 0.18 0.24 -0.04 3.65 4.17 1ocoE1 LYS 46 H 0.05 0.13 -0.22 -0.55 8.42 7.83 1ocoE1 LYS 46 HA 0.03 0.11 0.34 -0.75 4.32 4.04 1ocoE1 LYS 46 HB2 0.06 0.05 0.08 -0.04 1.87 2.01 1ocoE1 LYS 46 HB3 0.05 0.03 0.07 -0.04 1.79 1.90 1ocoE1 LYS 46 HG2 0.08 -0.04 -0.01 -0.04 1.46 1.44 1ocoE1 LYS 46 HG3 0.09 0.03 -0.19 -0.04 1.46 1.36 1ocoE1 LYS 46 HD2 0.08 0.03 -0.09 -0.04 1.69 1.67 1ocoE1 LYS 46 HD3 0.06 0.03 -0.02 -0.04 1.68 1.71 1ocoE1 LYS 46 HE2 0.10 -0.04 -0.08 -0.04 2.99 2.93 1ocoE1 LYS 46 HE3 0.07 0.01 -0.05 -0.04 2.99 2.98 1ocoE1 ILE 47 H 0.07 0.33 -0.50 -0.55 8.25 7.60 1ocoE1 ILE 47 HA 0.17 0.09 0.55 -0.75 4.18 4.23 1ocoE1 ILE 47 HB 0.07 0.15 0.04 -0.04 1.89 2.11 1ocoE1 ILE 47 HG12 0.21 0.10 0.03 -0.04 1.49 1.78 1ocoE1 ILE 47 HG13 0.13 -0.14 -0.02 -0.04 1.21 1.15 1ocoE1 ILE 47 HG23 0.19 0.01 -0.14 -0.04 0.93 0.94 1ocoE1 ILE 47 HD13 0.15 -0.06 0.05 -0.04 0.88 0.98 1ocoE1 ILE 48 H 0.01 0.45 -0.08 -0.55 8.25 8.07 1ocoE1 ILE 48 HA -0.13 0.04 0.30 -0.75 4.18 3.65 1ocoE1 ILE 48 HB -0.03 0.03 0.04 -0.04 1.89 1.89 1ocoE1 ILE 48 HG12 -0.01 0.11 -0.29 -0.04 1.49 1.26 1ocoE1 ILE 48 HG13 -0.01 0.01 -0.13 -0.04 1.21 1.04 1ocoE1 ILE 48 HG23 -0.06 -0.01 -0.15 -0.04 0.93 0.67 1ocoE1 ILE 48 HD13 -0.08 -0.01 -0.12 -0.04 0.88 0.64 1ocoE1 ASP 49 H -0.01 0.55 -0.27 -0.55 8.40 8.12 1ocoE1 ASP 49 HA -0.03 0.03 0.37 -0.75 4.63 4.24 1ocoE1 ASP 49 HB2 -0.01 0.11 0.06 -0.04 2.71 2.83 1ocoE1 ASP 49 HB3 0.01 0.02 0.10 -0.04 2.70 2.79 1ocoE1 ALA 50 H 0.03 0.34 -0.13 -0.55 8.40 8.10 1ocoE1 ALA 50 HA 0.05 0.01 0.31 -0.75 4.34 3.95 1ocoE1 ALA 50 HB3 0.17 0.04 0.11 -0.04 1.41 1.69 1ocoE1 ALA 51 H -0.20 0.40 -0.41 -0.55 8.40 7.64 1ocoE1 ALA 51 HA -0.31 0.06 0.38 -0.75 4.34 3.72 1ocoE1 ALA 51 HB3 -0.94 0.01 0.03 -0.04 1.41 0.46 1ocoE1 LEU 52 H -0.12 0.52 -0.11 -0.55 8.37 8.12 1ocoE1 LEU 52 HA -0.08 -0.03 0.42 -0.75 4.35 3.91 1ocoE1 LEU 52 HB2 -0.05 0.12 0.24 -0.04 1.64 1.90 1ocoE1 LEU 52 HB3 -0.04 -0.07 0.00 -0.04 1.64 1.49 1ocoE1 LEU 52 HG -0.08 0.19 0.03 -0.04 1.64 1.74 1ocoE1 LEU 52 HD13 -0.05 -0.03 -0.08 -0.04 0.93 0.73 1ocoE1 LEU 52 HD23 -0.08 -0.02 0.04 -0.04 0.89 0.79 1ocoE1 ARG 53 H -0.03 0.57 -0.21 -0.55 8.46 8.24 1ocoE1 ARG 53 HA 0.01 0.01 0.47 -0.75 4.34 4.07 1ocoE1 ARG 53 HB2 0.02 0.14 0.11 -0.04 1.90 2.12 1ocoE1 ARG 53 HB3 0.02 -0.05 0.04 -0.04 1.80 1.76 1ocoE1 ARG 53 HG2 -0.00 -0.08 -0.05 -0.04 1.67 1.49 1ocoE1 ARG 53 HG3 0.00 0.27 -0.15 -0.04 1.67 1.75 1ocoE1 ARG 53 HD2 0.01 -0.07 -0.12 -0.04 3.22 3.01 1ocoE1 ARG 53 HD3 0.02 0.02 -0.04 -0.04 3.22 3.17 1ocoE1 ALA 54 H 0.02 0.68 0.06 -0.55 8.40 8.62 1ocoE1 ALA 54 HA 0.04 0.01 0.33 -0.75 4.34 3.97 1ocoE1 ALA 54 HB3 0.09 0.08 0.13 -0.04 1.41 1.68 1ocoE1 CYS 55 H -0.01 0.41 -0.65 -0.55 8.50 7.70 1ocoE1 CYS 55 HA 0.02 -0.06 0.28 -0.75 4.58 4.07 1ocoE1 CYS 55 HB2 -0.01 0.33 0.15 -0.04 2.97 3.39 1ocoE1 CYS 55 HB3 0.00 0.15 0.03 -0.04 2.97 3.11 1ocoE1 ARG 56 H 0.02 0.43 -0.02 -0.55 8.46 8.34 1ocoE1 ARG 56 HA 0.05 -0.08 0.44 -0.75 4.34 4.00 1ocoE1 ARG 56 HB2 0.03 -0.01 0.18 -0.04 1.90 2.06 1ocoE1 ARG 56 HB3 0.02 0.22 0.27 -0.04 1.80 2.27 1ocoE1 ARG 56 HG2 0.02 -0.03 0.01 -0.04 1.67 1.63 1ocoE1 ARG 56 HG3 0.02 0.00 -0.21 -0.04 1.67 1.45 1ocoE1 ARG 56 HD2 0.04 0.04 0.06 -0.04 3.22 3.32 1ocoE1 ARG 56 HD3 0.02 -0.00 0.02 -0.04 3.22 3.22 1ocoE1 ARG 57 H 0.03 0.46 -0.17 -0.55 8.46 8.23 1ocoE1 ARG 57 HA 0.02 -0.03 0.35 -0.75 4.34 3.93 1ocoE1 ARG 57 HB2 0.03 0.16 0.13 -0.04 1.90 2.19 1ocoE1 ARG 57 HB3 0.03 0.01 0.04 -0.04 1.80 1.83 1ocoE1 ARG 57 HG2 0.02 -0.07 0.05 -0.04 1.67 1.62 1ocoE1 ARG 57 HG3 0.02 -0.02 -0.04 -0.04 1.67 1.59 1ocoE1 ARG 57 HD2 0.02 0.16 0.10 -0.04 3.22 3.47 1ocoE1 ARG 57 HD3 0.02 -0.09 0.07 -0.04 3.22 3.18 1ocoE1 LEU 58 H 0.03 0.48 -0.33 -0.55 8.37 8.01 1ocoE1 LEU 58 HA 0.03 0.09 0.75 -0.75 4.35 4.47 1ocoE1 LEU 58 HB2 0.04 0.03 0.06 -0.04 1.64 1.73 1ocoE1 LEU 58 HB3 0.04 -0.16 0.12 -0.04 1.64 1.61 1ocoE1 LEU 58 HG 0.04 0.11 -0.11 -0.04 1.64 1.64 1ocoE1 LEU 58 HD13 0.06 -0.03 -0.26 -0.04 0.93 0.67 1ocoE1 LEU 58 HD23 0.05 0.01 -0.01 -0.04 0.89 0.89 1ocoE1 ASN 59 H 0.03 0.60 -0.52 -0.55 8.53 8.10 1ocoE1 ASN 59 HA 0.05 0.02 0.37 -0.75 4.76 4.44 1ocoE1 ASN 59 HB2 0.03 0.03 0.03 -0.04 2.88 2.93 1ocoE1 ASN 59 HB3 0.03 -0.11 0.18 -0.04 2.79 2.85 1ocoE1 ASN 59 HD21 0.02 -0.01 -0.01 -0.04 7.03 6.99 1ocoE1 ASN 59 HD22 0.02 -0.05 -0.15 -0.04 7.74 7.53 1ocoE1 ASP 60 H 0.05 0.56 -0.25 -0.55 8.40 8.21 1ocoE1 ASP 60 HA 0.07 0.11 0.88 -0.75 4.63 4.93 1ocoE1 ASP 60 HB2 0.04 0.21 -0.14 -0.04 2.71 2.78 1ocoE1 ASP 60 HB3 0.02 -0.05 0.12 -0.04 2.70 2.76 1ocoE1 PHE 61 H 0.20 0.23 0.02 -0.55 8.34 8.24 1ocoE1 PHE 61 HA -0.00 0.19 0.56 -0.75 4.62 4.61 1ocoE1 PHE 61 HB2 -0.00 0.10 0.07 -0.04 3.15 3.28 1ocoE1 PHE 61 HB3 0.00 -0.05 0.14 -0.04 3.06 3.11 1ocoE1 PHE 61 HD2 -0.00 0.02 -0.04 -0.04 7.28 7.22 1ocoE1 PHE 61 HE2 -0.00 -0.00 0.05 -0.04 7.38 7.39 1ocoE1 PHE 61 HZ -0.00 -0.03 0.04 -0.04 7.32 7.28 1ocoE1 ALA 62 H 0.11 0.14 0.02 -0.55 8.40 8.13 1ocoE1 ALA 62 HA -0.17 0.09 0.32 -0.75 4.34 3.82 1ocoE1 ALA 62 HB3 0.02 0.03 0.09 -0.04 1.41 1.50 1ocoE1 SER 63 H -0.04 0.10 -0.34 -0.55 8.46 7.64 1ocoE1 SER 63 HA -0.07 0.03 0.31 -0.75 4.49 4.00 1ocoE1 SER 63 HB2 -0.02 0.12 -0.01 -0.04 3.95 3.99 1ocoE1 SER 63 HB3 -0.04 0.04 -0.02 -0.04 3.93 3.87 1ocoE1 ALA 64 H -0.14 0.30 -0.39 -0.55 8.40 7.63 1ocoE1 ALA 64 HA -0.11 0.03 0.35 -0.75 4.34 3.86 1ocoE1 ALA 64 HB3 -0.15 0.06 0.14 -0.04 1.41 1.41 1ocoE1 VAL 65 H -0.37 0.45 -0.14 -0.55 8.24 7.62 1ocoE1 VAL 65 HA -0.18 0.08 0.48 -0.75 4.13 3.75 1ocoE1 VAL 65 HB -0.30 0.11 0.16 -0.04 2.12 2.05 1ocoE1 VAL 65 HG13 -0.10 -0.03 -0.17 -0.04 0.97 0.64 1ocoE1 VAL 65 HG23 -0.65 0.07 -0.00 -0.04 0.95 0.33 1ocoE1 ARG 66 H -0.13 0.62 0.03 -0.55 8.46 8.43 1ocoE1 ARG 66 HA -0.07 -0.01 0.40 -0.75 4.34 3.91 1ocoE1 ARG 66 HB2 -0.06 -0.01 0.06 -0.04 1.90 1.85 1ocoE1 ARG 66 HB3 -0.07 0.05 0.09 -0.04 1.80 1.83 1ocoE1 ARG 66 HG2 -0.06 0.03 -0.16 -0.04 1.67 1.44 1ocoE1 ARG 66 HG3 -0.06 -0.08 0.04 -0.04 1.67 1.53 1ocoE1 ARG 66 HD2 -0.04 -0.01 -0.04 -0.04 3.22 3.09 1ocoE1 ARG 66 HD3 -0.04 0.01 -0.04 -0.04 3.22 3.11 1ocoE1 ILE 67 H -0.09 0.63 -0.30 -0.55 8.25 7.94 1ocoE1 ILE 67 HA -0.08 0.00 0.40 -0.75 4.18 3.76 1ocoE1 ILE 67 HB -0.10 0.18 0.09 -0.04 1.89 2.02 1ocoE1 ILE 67 HG12 -0.10 -0.08 -0.02 -0.04 1.49 1.26 1ocoE1 ILE 67 HG13 -0.09 0.23 0.03 -0.04 1.21 1.34 1ocoE1 ILE 67 HG23 -0.11 -0.02 -0.14 -0.04 0.93 0.61 1ocoE1 ILE 67 HD13 -0.15 -0.02 -0.14 -0.04 0.88 0.53 1ocoE1 LEU 68 H -0.06 0.42 -0.24 -0.55 8.37 7.95 1ocoE1 LEU 68 HA 0.05 0.01 0.47 -0.75 4.35 4.12 1ocoE1 LEU 68 HB2 0.01 0.18 0.17 -0.04 1.64 1.95 1ocoE1 LEU 68 HB3 0.13 -0.12 0.06 -0.04 1.64 1.67 1ocoE1 LEU 68 HG -0.05 0.25 0.09 -0.04 1.64 1.89 1ocoE1 LEU 68 HD13 -0.02 -0.01 -0.05 -0.04 0.93 0.81 1ocoE1 LEU 68 HD23 -0.02 -0.02 -0.06 -0.04 0.89 0.74 1ocoE1 GLU 69 H -0.04 0.40 -0.20 -0.55 8.60 8.21 1ocoE1 GLU 69 HA -0.09 -0.02 0.46 -0.75 4.29 3.89 1ocoE1 GLU 69 HB2 -0.06 0.21 0.21 -0.04 2.09 2.41 1ocoE1 GLU 69 HB3 -0.06 -0.02 -0.02 -0.04 1.99 1.84 1ocoE1 GLU 69 HG2 -0.05 -0.06 -0.02 -0.04 2.34 2.18 1ocoE1 GLU 69 HG3 -0.05 0.11 -0.03 -0.04 2.34 2.34 1ocoE1 VAL 70 H -0.06 0.54 -0.09 -0.55 8.24 8.09 1ocoE1 VAL 70 HA -0.07 0.00 0.41 -0.75 4.13 3.73 1ocoE1 VAL 70 HB -0.06 0.11 0.15 -0.04 2.12 2.27 1ocoE1 VAL 70 HG13 -0.06 0.03 -0.15 -0.04 0.97 0.74 1ocoE1 VAL 70 HG23 -0.06 -0.01 0.02 -0.04 0.95 0.86 1ocoE1 VAL 71 H -0.02 0.42 -0.21 -0.55 8.24 7.88 1ocoE1 VAL 71 HA -0.00 0.05 0.43 -0.75 4.13 3.86 1ocoE1 VAL 71 HB 0.12 0.09 0.12 -0.04 2.12 2.41 1ocoE1 VAL 71 HG13 0.13 -0.03 -0.16 -0.04 0.97 0.87 1ocoE1 VAL 71 HG23 0.00 0.06 0.03 -0.04 0.95 1.00 1ocoE1 LYS 72 H -0.14 0.40 -0.20 -0.55 8.42 7.93 1ocoE1 LYS 72 HA -0.23 -0.06 0.39 -0.75 4.32 3.67 1ocoE1 LYS 72 HB2 -1.33 -0.03 0.13 -0.04 1.87 0.60 1ocoE1 LYS 72 HB3 -0.39 0.21 0.18 -0.04 1.79 1.76 1ocoE1 LYS 72 HG2 -0.30 0.05 -0.21 -0.04 1.46 0.96 1ocoE1 LYS 72 HG3 -0.58 -0.08 0.01 -0.04 1.46 0.77 1ocoE1 LYS 72 HD2 -0.98 -0.07 -0.01 -0.04 1.69 0.59 1ocoE1 LYS 72 HD3 -0.36 0.03 -0.01 -0.04 1.68 1.30 1ocoE1 LYS 72 HE2 -0.17 0.04 -0.05 -0.04 2.99 2.78 1ocoE1 LYS 72 HE3 -0.19 -0.02 -0.03 -0.04 2.99 2.71 1ocoE1 ASP 73 H -0.13 0.50 -0.12 -0.55 8.40 8.10 1ocoE1 ASP 73 HA -0.09 -0.01 0.37 -0.75 4.63 4.15 1ocoE1 ASP 73 HB2 -0.08 0.02 0.09 -0.04 2.71 2.70 1ocoE1 ASP 73 HB3 -0.07 0.10 0.18 -0.04 2.70 2.87 1ocoE1 LYS 74 H -0.05 0.63 -0.13 -0.55 8.42 8.31 1ocoE1 LYS 74 HA -0.02 0.01 0.30 -0.75 4.32 3.85 1ocoE1 LYS 74 HB2 -0.01 0.09 0.20 -0.04 1.87 2.11 1ocoE1 LYS 74 HB3 0.00 -0.08 -0.03 -0.04 1.79 1.64 1ocoE1 LYS 74 HG2 -0.04 0.10 0.10 -0.04 1.46 1.58 1ocoE1 LYS 74 HG3 -0.03 -0.02 0.07 -0.04 1.46 1.44 1ocoE1 LYS 74 HD2 -0.03 -0.10 0.04 -0.04 1.69 1.56 1ocoE1 LYS 74 HD3 -0.04 0.08 0.11 -0.04 1.68 1.78 1ocoE1 LYS 74 HE2 -0.00 0.12 0.06 -0.04 2.99 3.13 1ocoE1 LYS 74 HE3 -0.00 -0.14 0.06 -0.04 2.99 2.86 1ocoE1 ALA 75 H -0.01 0.42 -0.41 -0.55 8.40 7.85 1ocoE1 ALA 75 HA 0.08 -0.06 0.47 -0.75 4.34 4.08 1ocoE1 ALA 75 HB3 0.05 0.04 0.09 -0.04 1.41 1.55 1ocoE1 GLY 76 H -0.04 0.59 -0.32 -0.55 8.43 8.11 1ocoE1 GLY 76 HA2 -0.07 0.05 0.34 -0.51 4.01 3.82 1ocoE1 GLY 76 HA3 -0.09 0.02 0.38 -0.51 4.01 3.82 1ocoE1 PRO 77 HA -0.11 0.05 0.41 -0.51 4.44 4.28 1ocoE1 PRO 77 HB2 -0.23 -0.03 0.06 -0.04 2.28 2.04 1ocoE1 PRO 77 HB3 -0.15 0.00 0.13 -0.04 2.02 1.96 1ocoE1 PRO 77 HG2 -1.04 0.04 0.07 -0.04 2.03 1.06 1ocoE1 PRO 77 HG3 -0.31 0.00 0.08 -0.04 2.03 1.77 1ocoE1 PRO 77 HD2 -0.21 0.23 0.27 -0.04 3.68 3.93 1ocoE1 PRO 77 HD3 -0.15 0.07 0.21 -0.04 3.65 3.74 1ocoE1 HIS 78 H -0.24 0.71 -0.22 -0.55 8.41 8.12 1ocoE1 HIS 78 HA 0.00 0.06 0.77 -0.75 4.63 4.71 1ocoE1 HIS 78 HB2 0.01 0.16 0.28 -0.04 3.26 3.67 1ocoE1 HIS 78 HB3 0.01 -0.17 0.17 -0.04 3.20 3.16 1ocoE1 HIS 78 HD2 -0.00 -0.01 -0.03 -0.04 6.97 6.87 1ocoE1 HIS 78 HE1 -0.01 0.01 0.02 -0.04 7.75 7.72 1ocoE1 LYS 79 H 0.05 0.41 0.13 -0.55 8.42 8.45 1ocoE1 LYS 79 HA 0.06 0.10 0.17 -0.75 4.32 3.88 1ocoE1 LYS 79 HB2 0.04 -0.02 0.06 -0.04 1.87 1.92 1ocoE1 LYS 79 HB3 0.03 0.04 0.10 -0.04 1.79 1.91 1ocoE1 LYS 79 HG2 0.02 -0.01 0.06 -0.04 1.46 1.49 1ocoE1 LYS 79 HG3 0.01 0.21 0.16 -0.04 1.46 1.80 1ocoE1 LYS 79 HD2 0.03 0.04 0.09 -0.04 1.69 1.81 1ocoE1 LYS 79 HD3 0.06 -0.16 0.10 -0.04 1.68 1.64 1ocoE1 LYS 79 HE2 0.04 0.00 -0.13 -0.04 2.99 2.86 1ocoE1 LYS 79 HE3 0.03 0.01 -0.00 -0.04 2.99 2.98 1ocoE1 GLU 80 H 0.09 0.06 -0.50 -0.55 8.60 7.71 1ocoE1 GLU 80 HA 0.07 0.15 0.58 -0.75 4.29 4.33 1ocoE1 GLU 80 HB2 0.02 0.03 -0.05 -0.04 2.09 2.05 1ocoE1 GLU 80 HB3 0.03 0.01 0.06 -0.04 1.99 2.05 1ocoE1 GLU 80 HG2 0.02 0.03 -0.00 -0.04 2.34 2.34 1ocoE1 GLU 80 HG3 0.04 -0.01 -0.05 -0.04 2.34 2.29 1ocoE1 ILE 81 H 0.10 0.38 0.04 -0.55 8.25 8.22 1ocoE1 ILE 81 HA 0.11 0.01 0.37 -0.75 4.18 3.93 1ocoE1 ILE 81 HB 0.12 0.10 0.16 -0.04 1.89 2.22 1ocoE1 ILE 81 HG12 0.02 -0.04 0.06 -0.04 1.49 1.48 1ocoE1 ILE 81 HG13 0.08 -0.04 0.16 -0.04 1.21 1.36 1ocoE1 ILE 81 HG23 0.12 -0.01 -0.07 -0.04 0.93 0.93 1ocoE1 ILE 81 HD13 0.06 0.02 0.09 -0.04 0.88 1.01 1ocoE1 TYR 82 H 0.22 0.22 -0.12 -0.55 8.29 8.06 1ocoE1 TYR 82 HA 0.04 0.03 0.28 -0.75 4.56 4.15 1ocoE1 TYR 82 HB2 0.02 0.07 0.08 -0.04 3.06 3.19 1ocoE1 TYR 82 HB3 0.02 0.10 0.08 -0.04 2.98 3.14 1ocoE1 TYR 82 HD2 0.00 0.02 -0.05 -0.04 7.15 7.08 1ocoE1 TYR 82 HE2 -0.02 0.04 0.01 -0.04 6.85 6.84 1ocoE1 PRO 83 HA -0.15 -0.00 0.38 -0.51 4.44 4.16 1ocoE1 PRO 83 HB2 0.06 0.08 0.02 -0.04 2.28 2.40 1ocoE1 PRO 83 HB3 0.01 -0.00 0.07 -0.04 2.02 2.06 1ocoE1 PRO 83 HG2 0.08 0.13 0.11 -0.04 2.03 2.31 1ocoE1 PRO 83 HG3 0.11 -0.02 0.08 -0.04 2.03 2.15 1ocoE1 PRO 83 HD2 0.14 0.31 -0.43 -0.04 3.68 3.66 1ocoE1 PRO 83 HD3 0.24 0.06 0.01 -0.04 3.65 3.93 1ocoE1 TYR 84 H 0.16 0.45 -0.28 -0.55 8.29 8.08 1ocoE1 TYR 84 HA -0.02 -0.00 0.51 -0.75 4.56 4.29 1ocoE1 TYR 84 HB2 0.00 -0.01 0.12 -0.04 3.06 3.13 1ocoE1 TYR 84 HB3 0.01 0.21 0.20 -0.04 2.98 3.36 1ocoE1 TYR 84 HD2 0.00 0.04 -0.01 -0.04 7.15 7.15 1ocoE1 TYR 84 HE2 0.01 -0.02 0.00 -0.04 6.85 6.80 1ocoE1 VAL 85 H 0.08 0.63 0.00 -0.55 8.24 8.40 1ocoE1 VAL 85 HA -0.22 -0.06 0.42 -0.75 4.13 3.52 1ocoE1 VAL 85 HB 0.01 0.10 0.17 -0.04 2.12 2.36 1ocoE1 VAL 85 HG13 -0.01 -0.03 -0.11 -0.04 0.97 0.78 1ocoE1 VAL 85 HG23 0.14 0.08 -0.01 -0.04 0.95 1.12 1ocoE1 ILE 86 H -0.29 0.73 0.01 -0.55 8.25 8.15 1ocoE1 ILE 86 HA -0.21 -0.00 0.28 -0.75 4.18 3.49 1ocoE1 ILE 86 HB -0.32 0.07 0.09 -0.04 1.89 1.69 1ocoE1 ILE 86 HG12 -1.13 0.12 -0.04 -0.04 1.49 0.41 1ocoE1 ILE 86 HG13 -0.82 -0.07 -0.03 -0.04 1.21 0.25 1ocoE1 ILE 86 HG23 -0.17 -0.02 -0.06 -0.04 0.93 0.64 1ocoE1 ILE 86 HD13 -0.25 -0.01 -0.05 -0.04 0.88 0.54 1ocoE1 GLN 87 H -0.18 0.51 -0.39 -0.55 8.47 7.87 1ocoE1 GLN 87 HA -0.10 -0.02 0.47 -0.75 4.36 3.96 1ocoE1 GLN 87 HB2 -0.07 -0.05 0.14 -0.04 2.15 2.13 1ocoE1 GLN 87 HB3 -0.14 0.19 0.33 -0.04 2.02 2.36 1ocoE1 GLN 87 HG2 -0.16 0.02 -0.14 -0.04 2.40 2.08 1ocoE1 GLN 87 HG3 -0.07 -0.07 -0.03 -0.04 2.39 2.19 1ocoE1 GLN 87 HE21 0.14 -0.03 0.02 -0.04 6.97 7.05 1ocoE1 GLN 87 HE22 0.02 0.00 0.02 -0.04 7.69 7.69 1ocoE1 GLU 88 H -0.35 0.62 0.09 -0.55 8.60 8.41 1ocoE1 GLU 88 HA -0.14 0.01 0.40 -0.75 4.29 3.80 1ocoE1 GLU 88 HB2 -0.26 0.05 0.08 -0.04 2.09 1.92 1ocoE1 GLU 88 HB3 -0.16 -0.09 0.15 -0.04 1.99 1.84 1ocoE1 GLU 88 HG2 -0.91 0.35 0.16 -0.04 2.34 1.90 1ocoE1 GLU 88 HG3 -0.71 -0.09 0.05 -0.04 2.34 1.55 1ocoE1 LEU 89 H -0.14 0.31 -0.78 -0.55 8.37 7.21 1ocoE1 LEU 89 HA -0.07 0.10 0.91 -0.75 4.35 4.54 1ocoE1 LEU 89 HB2 -0.11 0.12 0.02 -0.04 1.64 1.63 1ocoE1 LEU 89 HB3 -0.07 -0.11 0.05 -0.04 1.64 1.47 1ocoE1 LEU 89 HG -0.10 0.12 -0.10 -0.04 1.64 1.51 1ocoE1 LEU 89 HD13 -0.07 -0.02 -0.16 -0.04 0.93 0.64 1ocoE1 LEU 89 HD23 -0.05 -0.01 -0.10 -0.04 0.89 0.69 1ocoE1 ARG 90 H -0.08 0.53 -0.05 -0.55 8.46 8.30 1ocoE1 ARG 90 HA -0.05 -0.02 0.36 -0.75 4.34 3.88 1ocoE1 ARG 90 HB2 -0.05 0.21 0.25 -0.04 1.90 2.26 1ocoE1 ARG 90 HB3 -0.03 -0.06 0.01 -0.04 1.80 1.68 1ocoE1 ARG 90 HG2 -0.07 0.12 0.09 -0.04 1.67 1.78 1ocoE1 ARG 90 HG3 -0.04 -0.04 0.06 -0.04 1.67 1.60 1ocoE1 ARG 90 HD2 -0.03 -0.02 0.04 -0.04 3.22 3.16 1ocoE1 ARG 90 HD3 -0.04 -0.06 0.14 -0.04 3.22 3.22 1ocoE1 PRO 91 HA -0.02 0.04 0.37 -0.51 4.44 4.32 1ocoE1 PRO 91 HB2 -0.02 -0.04 0.09 -0.04 2.28 2.27 1ocoE1 PRO 91 HB3 -0.01 0.02 0.06 -0.04 2.02 2.05 1ocoE1 PRO 91 HG2 -0.03 0.07 0.03 -0.04 2.03 2.07 1ocoE1 PRO 91 HG3 -0.02 0.02 0.05 -0.04 2.03 2.04 1ocoE1 PRO 91 HD2 -0.05 0.18 -0.36 -0.04 3.68 3.41 1ocoE1 PRO 91 HD3 -0.04 0.14 0.07 -0.04 3.65 3.78 1ocoE1 THR 92 H -0.02 0.21 -0.13 -0.55 8.28 7.79 1ocoE1 THR 92 HA -0.01 0.00 0.35 -0.75 4.39 3.98 1ocoE1 THR 92 HB -0.02 0.10 0.06 -0.04 4.32 4.42 1ocoE1 THR 92 HG23 -0.01 -0.00 -0.06 -0.04 1.22 1.11 1ocoE1 LEU 93 H -0.03 0.61 -0.17 -0.55 8.37 8.23 1ocoE1 LEU 93 HA 0.00 -0.04 0.37 -0.75 4.35 3.92 1ocoE1 LEU 93 HB2 -0.02 0.06 0.14 -0.04 1.64 1.77 1ocoE1 LEU 93 HB3 -0.01 0.10 0.05 -0.04 1.64 1.74 1ocoE1 LEU 93 HG -0.04 0.17 -0.07 -0.04 1.64 1.66 1ocoE1 LEU 93 HD13 -0.06 -0.02 -0.11 -0.04 0.93 0.69 1ocoE1 LEU 93 HD23 -0.03 -0.01 -0.12 -0.04 0.89 0.69 1ocoE1 ASN 94 H -0.01 0.66 -0.06 -0.55 8.53 8.57 1ocoE1 ASN 94 HA 0.00 -0.01 0.27 -0.75 4.76 4.27 1ocoE1 ASN 94 HB2 -0.01 0.14 0.21 -0.04 2.88 3.18 1ocoE1 ASN 94 HB3 -0.00 -0.06 0.02 -0.04 2.79 2.70 1ocoE1 ASN 94 HD21 -0.02 -0.08 -0.06 -0.04 7.03 6.84 1ocoE1 ASN 94 HD22 -0.01 -0.04 -0.07 -0.04 7.74 7.58 1ocoE1 GLU 95 H -0.00 0.65 0.06 -0.55 8.60 8.76 1ocoE1 GLU 95 HA 0.00 -0.01 0.40 -0.75 4.29 3.93 1ocoE1 GLU 95 HB2 -0.00 -0.04 0.08 -0.04 2.09 2.09 1ocoE1 GLU 95 HB3 0.00 0.00 0.15 -0.04 1.99 2.11 1ocoE1 GLU 95 HG2 0.01 0.04 -0.24 -0.04 2.34 2.10 1ocoE1 GLU 95 HG3 0.00 -0.03 -0.03 -0.04 2.34 2.25 1ocoE1 LEU 96 H 0.01 0.62 -0.04 -0.55 8.37 8.41 1ocoE1 LEU 96 HA 0.02 0.09 0.56 -0.75 4.35 4.26 1ocoE1 LEU 96 HB2 0.04 -0.01 0.02 -0.04 1.64 1.65 1ocoE1 LEU 96 HB3 0.04 -0.05 0.11 -0.04 1.64 1.70 1ocoE1 LEU 96 HG 0.01 0.17 0.10 -0.04 1.64 1.88 1ocoE1 LEU 96 HD13 0.01 -0.03 -0.08 -0.04 0.93 0.79 1ocoE1 LEU 96 HD23 0.01 -0.02 -0.11 -0.04 0.89 0.73 1ocoE1 GLY 97 H 0.02 0.33 -0.46 -0.55 8.43 7.78 1ocoE1 GLY 97 HA2 0.02 0.02 0.28 -0.51 4.01 3.83 1ocoE1 GLY 97 HA3 0.02 -0.00 0.50 -0.51 4.01 4.02 1ocoE1 ILE 98 H 0.06 0.40 -0.00 -0.55 8.25 8.16 1ocoE1 ILE 98 HA 0.35 0.05 0.55 -0.75 4.18 4.37 1ocoE1 ILE 98 HB 0.03 -0.04 0.08 -0.04 1.89 1.92 1ocoE1 ILE 98 HG12 0.11 -0.00 -0.06 -0.04 1.49 1.49 1ocoE1 ILE 98 HG13 0.07 0.01 -0.15 -0.04 1.21 1.10 1ocoE1 ILE 98 HG23 -0.04 -0.02 -0.25 -0.04 0.93 0.58 1ocoE1 ILE 98 HD13 -0.01 0.01 -0.06 -0.04 0.88 0.78 1ocoE1 SER 99 H 0.39 0.13 0.11 -0.55 8.46 8.54 1ocoE1 SER 99 HA 0.07 0.14 0.77 -0.75 4.49 4.72 1ocoE1 SER 99 HB2 0.33 0.00 0.08 -0.04 3.95 4.32 1ocoE1 SER 99 HB3 0.12 0.00 -0.08 -0.04 3.93 3.94 1ocoE1 THR 100 H 0.03 0.10 0.12 -0.55 8.28 7.99 1ocoE1 THR 100 HA 0.01 0.25 0.55 -0.75 4.39 4.44 1ocoE1 THR 100 HB 0.05 0.03 0.13 -0.04 4.32 4.49 1ocoE1 THR 100 HG23 -0.03 0.05 0.02 -0.04 1.22 1.22 1ocoE1 PRO 101 HA 0.01 0.10 0.37 -0.51 4.44 4.40 1ocoE1 PRO 101 HB2 0.04 0.01 -0.04 -0.04 2.28 2.25 1ocoE1 PRO 101 HB3 -0.00 0.09 -0.06 -0.04 2.02 2.00 1ocoE1 PRO 101 HG2 0.03 0.07 -0.11 -0.04 2.03 1.98 1ocoE1 PRO 101 HG3 -0.02 0.12 0.02 -0.04 2.03 2.12 1ocoE1 PRO 101 HD2 0.13 0.08 0.16 -0.04 3.68 4.02 1ocoE1 PRO 101 HD3 0.02 0.26 0.20 -0.04 3.65 4.09 1ocoE1 GLU 102 H 0.07 0.13 -0.32 -0.55 8.60 7.93 1ocoE1 GLU 102 HA 0.03 0.04 0.39 -0.75 4.29 4.00 1ocoE1 GLU 102 HB2 0.06 -0.03 0.03 -0.04 2.09 2.10 1ocoE1 GLU 102 HB3 0.04 0.08 -0.03 -0.04 1.99 2.04 1ocoE1 GLU 102 HG2 0.11 0.06 -0.02 -0.04 2.34 2.45 1ocoE1 GLU 102 HG3 0.06 0.03 -0.04 -0.04 2.34 2.35 1ocoE1 GLU 103 H 0.04 0.03 -0.24 -0.55 8.60 7.89 1ocoE1 GLU 103 HA 0.03 0.08 0.37 -0.75 4.29 4.01 1ocoE1 GLU 103 HB2 0.04 -0.00 0.16 -0.04 2.09 2.25 1ocoE1 GLU 103 HB3 0.04 0.07 -0.08 -0.04 1.99 1.98 1ocoE1 GLU 103 HG2 0.02 0.06 0.03 -0.04 2.34 2.41 1ocoE1 GLU 103 HG3 0.02 -0.02 0.03 -0.04 2.34 2.33 1ocoE1 LEU 104 H 0.04 0.41 -0.23 -0.55 8.37 8.05 1ocoE1 LEU 104 HA 0.05 0.11 0.52 -0.75 4.35 4.27 1ocoE1 LEU 104 HB2 0.04 -0.04 -0.00 -0.04 1.64 1.61 1ocoE1 LEU 104 HB3 0.06 0.00 0.07 -0.04 1.64 1.74 1ocoE1 LEU 104 HG 0.09 0.08 -0.14 -0.04 1.64 1.63 1ocoE1 LEU 104 HD13 0.18 -0.01 -0.07 -0.04 0.93 0.99 1ocoE1 LEU 104 HD23 0.11 0.01 -0.09 -0.04 0.89 0.88 1ocoE1 GLY 105 H 0.03 0.19 -0.85 -0.55 8.43 7.25 1ocoE1 GLY 105 HA2 0.02 0.04 0.30 -0.51 4.01 3.86 1ocoE1 GLY 105 HA3 0.02 0.11 0.47 -0.51 4.01 4.10 1ocoE1 LEU 106 H 0.02 0.40 -0.14 -0.55 8.37 8.10 1ocoE1 LEU 106 HA 0.00 0.17 0.44 -0.75 4.35 4.22 1ocoE1 LEU 106 HB2 0.00 -0.03 0.04 -0.04 1.64 1.61 1ocoE1 LEU 106 HB3 -0.01 -0.02 0.08 -0.04 1.64 1.66 1ocoE1 LEU 106 HG 0.02 0.01 -0.10 -0.04 1.64 1.54 1ocoE1 LEU 106 HD13 -0.01 -0.02 -0.03 -0.04 0.93 0.83 1ocoE1 LEU 106 HD23 0.01 0.02 -0.05 -0.04 0.89 0.83 1ocoE1 ASP 107 H 0.01 0.10 -0.54 -0.55 8.40 7.43 1ocoE1 ASP 107 HA -0.02 0.15 0.54 -0.75 4.63 4.55 1ocoE1 ASP 107 HB2 -0.01 0.01 0.05 -0.04 2.71 2.73 1ocoE1 ASP 107 HB3 0.01 -0.11 -0.20 -0.04 2.70 2.35 1ocoE1 LYS 108 H -0.00 0.33 -0.44 -0.55 8.42 7.76 1ocoE1 LYS 108 HA -0.01 0.13 0.95 -0.75 4.32 4.64 1ocoE1 LYS 108 HB2 -0.00 -0.06 -0.00 -0.04 1.87 1.77 1ocoE1 LYS 108 HB3 0.00 -0.03 -0.16 -0.04 1.79 1.56 1ocoE1 LYS 108 HG2 0.00 0.33 0.13 -0.04 1.46 1.88 1ocoE1 LYS 108 HG3 0.00 -0.01 -0.04 -0.04 1.46 1.37 1ocoE1 LYS 108 HD2 0.00 -0.06 -0.04 -0.04 1.69 1.56 1ocoE1 LYS 108 HD3 0.01 -0.02 0.00 -0.04 1.68 1.62 1ocoE1 LYS 108 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.92 1ocoE1 LYS 108 HE3 0.00 -0.05 -0.00 -0.04 2.99 2.91 1ocoE1 VAL 109 H -0.01 0.14 0.01 -0.55 8.24 7.83 1ocoE1 VAL 109 HA -0.01 0.19 0.37 -0.75 4.13 3.93 1ocoE1 VAL 109 HB -0.01 0.01 0.05 -0.04 2.12 2.13 1ocoE1 VAL 109 HG13 -0.01 0.01 -0.04 -0.04 0.97 0.89 1ocoE1 VAL 109 HG23 -0.01 0.01 0.05 -0.04 0.95 0.96