============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. TRP 15 1.040 10.206 -2.040 -1.537 -99.200 -91.000 TRP6 15 1.020 8.023 -2.912 -1.749 -99.200 -91.000 PHE 32 1.000 5.849 5.298 7.690 -99.200 -91.000 TYR 57 0.840 -5.759 1.316 -11.623 -99.200 -91.000 TYR 76 0.840 -10.831 -5.249 -4.820 -99.200 -91.000 TYR 89 0.840 -4.595 -8.157 14.041 -99.200 -91.000 PHE 107 1.000 1.967 1.800 2.754 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d85A2 GLY 1 HA2 -0.01 -0.13 0.22 -0.51 4.01 3.59 2d85A2 GLY 1 HA3 -0.01 0.01 0.12 -0.51 4.01 3.62 2d85A2 SER 2 H -0.00 0.08 0.07 -0.55 8.46 8.06 2d85A2 SER 2 HA -0.00 -0.04 0.31 -0.75 4.49 4.00 2d85A2 SER 2 HB2 -0.01 0.12 -0.31 -0.04 3.95 3.71 2d85A2 SER 2 HB3 -0.01 -0.02 0.23 -0.04 3.93 4.09 2d85A2 SER 3 H -0.00 0.14 -0.23 -0.55 8.46 7.82 2d85A2 SER 3 HA -0.00 -0.02 0.55 -0.75 4.49 4.26 2d85A2 SER 3 HB2 -0.00 0.09 -0.17 -0.04 3.95 3.82 2d85A2 SER 3 HB3 -0.00 -0.03 -0.07 -0.04 3.93 3.79 2d85A2 GLY 4 H 0.01 0.08 0.02 -0.55 8.43 7.99 2d85A2 GLY 4 HA2 0.01 0.18 0.61 -0.51 4.01 4.29 2d85A2 GLY 4 HA3 0.01 -0.04 0.36 -0.51 4.01 3.82 2d85A2 SER 5 H 0.01 0.07 0.11 -0.55 8.46 8.10 2d85A2 SER 5 HA 0.01 0.08 0.36 -0.75 4.49 4.19 2d85A2 SER 5 HB2 0.01 -0.05 0.11 -0.04 3.95 3.98 2d85A2 SER 5 HB3 0.01 0.03 -0.05 -0.04 3.93 3.88 2d85A2 SER 6 H 0.02 0.19 0.12 -0.55 8.46 8.24 2d85A2 SER 6 HA 0.02 0.03 0.71 -0.75 4.49 4.49 2d85A2 SER 6 HB2 0.03 -0.02 0.05 -0.04 3.95 3.97 2d85A2 SER 6 HB3 0.02 0.10 0.02 -0.04 3.93 4.03 2d85A2 GLY 7 H 0.03 0.14 -0.02 -0.55 8.43 8.03 2d85A2 GLY 7 HA2 0.02 0.24 0.48 -0.51 4.01 4.24 2d85A2 GLY 7 HA3 0.02 -0.10 0.39 -0.51 4.01 3.81 2d85A2 ASN 8 H 0.02 0.03 0.17 -0.55 8.53 8.20 2d85A2 ASN 8 HA 0.00 0.35 0.86 -0.75 4.76 5.22 2d85A2 ASN 8 HB2 -0.00 0.11 -0.00 -0.04 2.88 2.94 2d85A2 ASN 8 HB3 0.00 -0.08 0.14 -0.04 2.79 2.81 2d85A2 ASN 8 HD21 -0.00 -0.03 -0.03 -0.04 7.03 6.93 2d85A2 ASN 8 HD22 -0.01 0.06 -0.07 -0.04 7.74 7.67 2d85A2 ASP 9 H 0.03 0.04 0.18 -0.55 8.40 8.10 2d85A2 ASP 9 HA 0.08 0.24 0.57 -0.75 4.63 4.76 2d85A2 ASP 9 HB2 0.03 -0.05 0.12 -0.04 2.71 2.78 2d85A2 ASP 9 HB3 0.04 0.06 0.05 -0.04 2.70 2.80 2d85A2 ASP 10 H 0.06 -0.05 -0.11 -0.55 8.40 7.76 2d85A2 ASP 10 HA 0.14 0.17 0.54 -0.75 4.63 4.73 2d85A2 ASP 10 HB2 0.06 0.05 0.09 -0.04 2.71 2.87 2d85A2 ASP 10 HB3 0.04 -0.22 0.11 -0.04 2.70 2.60 2d85A2 ILE 11 H 0.04 0.04 -0.55 -0.55 8.25 7.23 2d85A2 ILE 11 HA 0.04 0.05 0.28 -0.75 4.18 3.79 2d85A2 ILE 11 HB 0.04 0.18 -0.18 -0.04 1.89 1.89 2d85A2 ILE 11 HG12 0.14 -0.04 -0.07 -0.04 1.49 1.48 2d85A2 ILE 11 HG13 0.09 -0.09 0.04 -0.04 1.21 1.21 2d85A2 ILE 11 HG23 0.01 0.04 -0.16 -0.04 0.93 0.77 2d85A2 ILE 11 HD13 0.08 0.06 -0.03 -0.04 0.88 0.95 2d85A2 ILE 12 H 0.05 0.09 -1.06 -0.55 8.25 6.78 2d85A2 ILE 12 HA -0.01 0.06 0.21 -0.75 4.18 3.68 2d85A2 ILE 12 HB 0.06 0.06 -0.02 -0.04 1.89 1.94 2d85A2 ILE 12 HG12 0.06 0.00 -0.01 -0.04 1.49 1.50 2d85A2 ILE 12 HG13 0.11 -0.04 -0.01 -0.04 1.21 1.23 2d85A2 ILE 12 HG23 0.02 -0.02 -0.13 -0.04 0.93 0.76 2d85A2 ILE 12 HD13 0.29 -0.03 0.09 -0.04 0.88 1.19 2d85A2 VAL 13 H -0.16 0.37 -0.42 -0.55 8.24 7.49 2d85A2 VAL 13 HA -0.37 0.05 0.47 -0.75 4.13 3.54 2d85A2 VAL 13 HB -0.17 0.08 0.07 -0.04 2.12 2.06 2d85A2 VAL 13 HG13 -0.17 0.02 -0.29 -0.04 0.97 0.49 2d85A2 VAL 13 HG23 -0.61 -0.04 -0.10 -0.04 0.95 0.15 2d85A2 ASN 14 H -0.04 0.14 -0.06 -0.55 8.53 8.02 2d85A2 ASN 14 HA -0.03 0.07 0.33 -0.75 4.76 4.38 2d85A2 ASN 14 HB2 0.00 0.03 0.06 -0.04 2.88 2.93 2d85A2 ASN 14 HB3 0.04 -0.05 0.14 -0.04 2.79 2.89 2d85A2 ASN 14 HD21 -0.01 0.03 -0.02 -0.04 7.03 7.00 2d85A2 ASN 14 HD22 -0.00 0.02 -0.05 -0.04 7.74 7.67 2d85A2 TRP 15 H 0.19 0.65 -0.12 -0.55 7.97 8.14 2d85A2 TRP 15 HA -0.03 0.02 0.31 -0.75 4.62 4.16 2d85A2 TRP 15 HB2 -0.03 0.05 0.03 -0.04 3.23 3.24 2d85A2 TRP 15 HB3 -0.05 -0.03 0.03 -0.04 3.23 3.13 2d85A2 TRP 15 HD1 -0.01 0.00 0.02 -0.04 7.22 7.20 2d85A2 TRP 15 HE1 0.01 0.08 -0.09 -0.04 10.20 10.15 2d85A2 TRP 15 HE3 -0.00 -0.04 -0.17 -0.04 7.59 7.34 2d85A2 TRP 15 HZ2 0.02 0.04 -0.06 -0.04 7.44 7.39 2d85A2 TRP 15 HZ3 0.07 -0.06 -0.24 -0.04 7.13 6.85 2d85A2 TRP 15 HH2 0.03 0.05 -0.08 -0.04 7.19 7.15 2d85A2 VAL 16 H 0.25 0.27 -0.27 -0.55 8.24 7.95 2d85A2 VAL 16 HA -0.06 0.02 0.29 -0.75 4.13 3.62 2d85A2 VAL 16 HB -0.11 0.12 0.11 -0.04 2.12 2.20 2d85A2 VAL 16 HG13 0.04 -0.04 -0.13 -0.04 0.97 0.80 2d85A2 VAL 16 HG23 0.01 0.08 0.05 -0.04 0.95 1.06 2d85A2 ASN 17 H -0.08 0.49 -0.18 -0.55 8.53 8.22 2d85A2 ASN 17 HA -0.07 -0.07 0.38 -0.75 4.76 4.24 2d85A2 ASN 17 HB2 -0.06 0.25 0.23 -0.04 2.88 3.26 2d85A2 ASN 17 HB3 -0.06 -0.03 0.01 -0.04 2.79 2.67 2d85A2 ASN 17 HD21 -0.09 0.33 0.07 -0.04 7.03 7.31 2d85A2 ASN 17 HD22 -0.08 0.23 0.09 -0.04 7.74 7.94 2d85A2 GLU 18 H -0.14 0.57 -0.09 -0.55 8.60 8.39 2d85A2 GLU 18 HA -0.12 -0.03 0.44 -0.75 4.29 3.82 2d85A2 GLU 18 HB2 -0.25 0.20 0.21 -0.04 2.09 2.20 2d85A2 GLU 18 HB3 -0.22 -0.02 -0.01 -0.04 1.99 1.70 2d85A2 GLU 18 HG2 -0.08 -0.04 0.04 -0.04 2.34 2.22 2d85A2 GLU 18 HG3 -0.07 0.02 0.02 -0.04 2.34 2.26 2d85A2 THR 19 H -0.51 0.58 0.01 -0.55 8.28 7.82 2d85A2 THR 19 HA -0.34 0.01 0.30 -0.75 4.39 3.60 2d85A2 THR 19 HB -0.45 0.09 0.10 -0.04 4.32 4.02 2d85A2 THR 19 HG23 -0.24 0.00 -0.10 -0.04 1.22 0.84 2d85A2 LEU 20 H -0.16 0.54 -0.41 -0.55 8.37 7.80 2d85A2 LEU 20 HA -0.05 0.03 0.49 -0.75 4.35 4.07 2d85A2 LEU 20 HB2 -0.06 0.16 0.16 -0.04 1.64 1.86 2d85A2 LEU 20 HB3 -0.02 -0.05 0.03 -0.04 1.64 1.56 2d85A2 LEU 20 HG -0.05 0.07 -0.10 -0.04 1.64 1.51 2d85A2 LEU 20 HD13 -0.00 -0.01 -0.23 -0.04 0.93 0.65 2d85A2 LEU 20 HD23 0.03 -0.02 -0.31 -0.04 0.89 0.55 2d85A2 ARG 21 H -0.09 0.66 0.14 -0.55 8.46 8.61 2d85A2 ARG 21 HA -0.04 -0.01 0.48 -0.75 4.34 4.02 2d85A2 ARG 21 HB2 -0.06 0.02 0.14 -0.04 1.90 1.96 2d85A2 ARG 21 HB3 -0.08 0.05 0.25 -0.04 1.80 1.98 2d85A2 ARG 21 HG2 -0.04 0.00 -0.15 -0.04 1.67 1.44 2d85A2 ARG 21 HG3 -0.04 -0.04 0.05 -0.04 1.67 1.60 2d85A2 ARG 21 HD2 -0.04 -0.00 -0.02 -0.04 3.22 3.12 2d85A2 ARG 21 HD3 -0.04 -0.01 -0.02 -0.04 3.22 3.11 2d85A2 GLU 22 H -0.09 0.77 0.00 -0.55 8.60 8.73 2d85A2 GLU 22 HA -0.05 -0.01 0.38 -0.75 4.29 3.86 2d85A2 GLU 22 HB2 -0.06 -0.04 0.06 -0.04 2.09 2.01 2d85A2 GLU 22 HB3 -0.08 -0.06 0.05 -0.04 1.99 1.86 2d85A2 GLU 22 HG2 -0.14 0.04 0.02 -0.04 2.34 2.22 2d85A2 GLU 22 HG3 -0.08 0.13 -0.20 -0.04 2.34 2.14 2d85A2 ALA 23 H -0.06 0.19 -0.67 -0.55 8.40 7.32 2d85A2 ALA 23 HA -0.02 0.11 0.65 -0.75 4.34 4.33 2d85A2 ALA 23 HB3 -0.02 0.01 0.11 -0.04 1.41 1.47 2d85A2 GLU 24 H -0.03 0.32 -0.31 -0.55 8.60 8.04 2d85A2 GLU 24 HA -0.02 0.02 0.35 -0.75 4.29 3.89 2d85A2 GLU 24 HB2 0.00 0.20 0.25 -0.04 2.09 2.50 2d85A2 GLU 24 HB3 -0.01 -0.13 0.16 -0.04 1.99 1.98 2d85A2 GLU 24 HG2 -0.01 -0.06 -0.03 -0.04 2.34 2.19 2d85A2 GLU 24 HG3 -0.01 0.11 -0.48 -0.04 2.34 1.91 2d85A2 LYS 25 H -0.01 0.54 0.06 -0.55 8.42 8.45 2d85A2 LYS 25 HA 0.02 0.13 0.77 -0.75 4.32 4.49 2d85A2 LYS 25 HB2 0.01 0.12 0.10 -0.04 1.87 2.06 2d85A2 LYS 25 HB3 0.03 -0.24 -0.02 -0.04 1.79 1.52 2d85A2 LYS 25 HG2 0.07 0.00 -0.04 -0.04 1.46 1.45 2d85A2 LYS 25 HG3 0.12 -0.09 -0.01 -0.04 1.46 1.45 2d85A2 LYS 25 HD2 0.04 0.14 -0.64 -0.04 1.69 1.19 2d85A2 LYS 25 HD3 0.02 0.02 -0.27 -0.04 1.68 1.41 2d85A2 LYS 25 HE2 0.04 0.01 -0.10 -0.04 2.99 2.90 2d85A2 LYS 25 HE3 0.14 -0.14 -0.08 -0.04 2.99 2.87 2d85A2 SER 26 H -0.02 0.16 0.11 -0.55 8.46 8.16 2d85A2 SER 26 HA -0.02 0.18 0.49 -0.75 4.49 4.38 2d85A2 SER 26 HB2 -0.06 -0.02 0.09 -0.04 3.95 3.92 2d85A2 SER 26 HB3 -0.04 -0.03 0.15 -0.04 3.93 3.97 2d85A2 SER 27 H 0.00 0.06 -0.74 -0.55 8.46 7.23 2d85A2 SER 27 HA 0.00 0.15 0.81 -0.75 4.49 4.71 2d85A2 SER 27 HB2 0.04 0.05 -0.17 -0.04 3.95 3.83 2d85A2 SER 27 HB3 0.04 -0.16 -0.41 -0.04 3.93 3.35 2d85A2 SER 28 H 0.01 0.19 0.11 -0.55 8.46 8.23 2d85A2 SER 28 HA -0.00 0.11 0.31 -0.75 4.49 4.14 2d85A2 SER 28 HB2 -0.03 -0.00 0.10 -0.04 3.95 3.98 2d85A2 SER 28 HB3 -0.02 0.28 -0.36 -0.04 3.93 3.79 2d85A2 ILE 29 H -0.04 0.35 0.11 -0.55 8.25 8.12 2d85A2 ILE 29 HA -0.01 0.06 0.79 -0.75 4.18 4.27 2d85A2 ILE 29 HB -0.06 -0.02 -0.06 -0.04 1.89 1.71 2d85A2 ILE 29 HG12 -0.10 0.00 -0.14 -0.04 1.49 1.22 2d85A2 ILE 29 HG13 -0.14 0.09 -0.05 -0.04 1.21 1.07 2d85A2 ILE 29 HG23 0.07 0.03 -0.31 -0.04 0.93 0.68 2d85A2 ILE 29 HD13 -0.40 0.01 -0.21 -0.04 0.88 0.24 2d85A2 SER 30 H -0.02 0.04 0.16 -0.55 8.46 8.09 2d85A2 SER 30 HA -0.04 0.26 0.74 -0.75 4.49 4.69 2d85A2 SER 30 HB2 -0.01 -0.08 0.14 -0.04 3.95 3.96 2d85A2 SER 30 HB3 -0.01 0.05 -0.01 -0.04 3.93 3.91 2d85A2 SER 31 H -0.03 0.06 0.10 -0.55 8.46 8.04 2d85A2 SER 31 HA -0.13 0.19 0.48 -0.75 4.49 4.28 2d85A2 SER 31 HB2 0.01 0.21 -0.24 -0.04 3.95 3.88 2d85A2 SER 31 HB3 0.04 -0.03 -0.14 -0.04 3.93 3.75 2d85A2 PHE 32 H 0.01 0.23 0.09 -0.55 8.34 8.12 2d85A2 PHE 32 HA 0.05 0.07 0.30 -0.75 4.62 4.28 2d85A2 PHE 32 HB2 0.03 -0.01 0.08 -0.04 3.15 3.20 2d85A2 PHE 32 HB3 0.06 0.04 -0.00 -0.04 3.06 3.11 2d85A2 PHE 32 HD2 0.06 -0.02 0.01 -0.04 7.28 7.29 2d85A2 PHE 32 HE2 0.02 0.02 -0.00 -0.04 7.38 7.38 2d85A2 PHE 32 HZ -0.01 0.19 0.07 -0.04 7.32 7.53 2d85A2 LYS 33 H 0.15 -0.01 -0.60 -0.55 8.42 7.41 2d85A2 LYS 33 HA 0.11 0.25 0.68 -0.75 4.32 4.60 2d85A2 LYS 33 HB2 0.08 -0.07 0.04 -0.04 1.87 1.88 2d85A2 LYS 33 HB3 0.06 0.03 0.19 -0.04 1.79 2.03 2d85A2 LYS 33 HG2 0.05 0.02 0.03 -0.04 1.46 1.52 2d85A2 LYS 33 HG3 0.08 0.11 0.01 -0.04 1.46 1.62 2d85A2 LYS 33 HD2 0.09 -0.04 -0.03 -0.04 1.69 1.67 2d85A2 LYS 33 HD3 0.05 0.03 -0.03 -0.04 1.68 1.69 2d85A2 LYS 33 HE2 0.09 0.06 -0.13 -0.04 2.99 2.97 2d85A2 LYS 33 HE3 0.21 -0.28 -0.56 -0.04 2.99 2.31 2d85A2 ASP 34 H 0.08 0.35 -0.52 -0.55 8.40 7.76 2d85A2 ASP 34 HA 0.03 0.11 0.61 -0.75 4.63 4.63 2d85A2 ASP 34 HB2 0.00 -0.32 0.24 -0.04 2.71 2.59 2d85A2 ASP 34 HB3 0.05 0.09 0.13 -0.04 2.70 2.93 2d85A2 PRO 35 HA 0.03 0.19 0.45 -0.51 4.44 4.60 2d85A2 PRO 35 HB2 0.02 0.04 0.01 -0.04 2.28 2.31 2d85A2 PRO 35 HB3 0.02 0.11 0.13 -0.04 2.02 2.24 2d85A2 PRO 35 HG2 0.02 -0.06 0.18 -0.04 2.03 2.13 2d85A2 PRO 35 HG3 0.02 0.12 0.13 -0.04 2.03 2.26 2d85A2 PRO 35 HD2 0.02 -0.01 0.31 -0.04 3.68 3.96 2d85A2 PRO 35 HD3 0.02 0.29 0.29 -0.04 3.65 4.21 2d85A2 LYS 36 H 0.03 0.19 0.05 -0.55 8.42 8.13 2d85A2 LYS 36 HA 0.02 0.09 0.37 -0.75 4.32 4.05 2d85A2 LYS 36 HB2 0.04 0.05 0.11 -0.04 1.87 2.02 2d85A2 LYS 36 HB3 0.03 -0.03 0.10 -0.04 1.79 1.85 2d85A2 LYS 36 HG2 0.02 -0.08 0.15 -0.04 1.46 1.51 2d85A2 LYS 36 HG3 0.01 0.15 0.10 -0.04 1.46 1.68 2d85A2 LYS 36 HD2 0.01 -0.02 0.07 -0.04 1.69 1.72 2d85A2 LYS 36 HD3 0.01 -0.03 0.04 -0.04 1.68 1.66 2d85A2 LYS 36 HE2 0.00 0.03 0.02 -0.04 2.99 3.00 2d85A2 LYS 36 HE3 0.00 -0.00 0.03 -0.04 2.99 2.97 2d85A2 ILE 37 H 0.06 0.14 -0.65 -0.55 8.25 7.25 2d85A2 ILE 37 HA 0.08 -0.12 0.30 -0.75 4.18 3.69 2d85A2 ILE 37 HB 0.08 0.29 0.03 -0.04 1.89 2.25 2d85A2 ILE 37 HG12 0.18 -0.10 -0.05 -0.04 1.49 1.49 2d85A2 ILE 37 HG13 0.10 -0.09 -0.03 -0.04 1.21 1.15 2d85A2 ILE 37 HG23 0.09 -0.02 -0.03 -0.04 0.93 0.93 2d85A2 ILE 37 HD13 0.24 -0.01 -0.01 -0.04 0.88 1.06 2d85A2 SER 38 H 0.04 0.65 -0.34 -0.55 8.46 8.26 2d85A2 SER 38 HA 0.03 0.11 0.37 -0.75 4.49 4.24 2d85A2 SER 38 HB2 0.03 -0.01 0.14 -0.04 3.95 4.06 2d85A2 SER 38 HB3 0.02 0.00 0.10 -0.04 3.93 4.02 2d85A2 THR 39 H 0.03 0.47 -0.20 -0.55 8.28 8.03 2d85A2 THR 39 HA 0.02 0.08 0.58 -0.75 4.39 4.32 2d85A2 THR 39 HB 0.02 -0.08 0.08 -0.04 4.32 4.30 2d85A2 THR 39 HG23 0.01 -0.01 -0.06 -0.04 1.22 1.13 2d85A2 SER 40 H 0.04 0.40 -0.44 -0.55 8.46 7.92 2d85A2 SER 40 HA 0.04 0.02 0.28 -0.75 4.49 4.07 2d85A2 SER 40 HB2 0.05 0.19 0.13 -0.04 3.95 4.28 2d85A2 SER 40 HB3 0.04 -0.09 0.08 -0.04 3.93 3.92 2d85A2 LEU 41 H 0.05 0.23 -0.28 -0.55 8.37 7.83 2d85A2 LEU 41 HA 0.08 0.14 0.38 -0.75 4.35 4.19 2d85A2 LEU 41 HB2 0.04 0.01 0.06 -0.04 1.64 1.71 2d85A2 LEU 41 HB3 0.04 -0.01 -0.07 -0.04 1.64 1.56 2d85A2 LEU 41 HG 0.03 -0.02 -0.07 -0.04 1.64 1.54 2d85A2 LEU 41 HD13 0.00 0.02 0.01 -0.04 0.93 0.92 2d85A2 LEU 41 HD23 0.01 0.02 -0.03 -0.04 0.89 0.85 2d85A2 PRO 42 HA 0.09 0.16 0.19 -0.51 4.44 4.36 2d85A2 PRO 42 HB2 0.20 0.09 -0.27 -0.04 2.28 2.26 2d85A2 PRO 42 HB3 0.07 0.05 -0.29 -0.04 2.02 1.82 2d85A2 PRO 42 HG2 0.17 0.04 -0.13 -0.04 2.03 2.06 2d85A2 PRO 42 HG3 0.10 0.04 -0.19 -0.04 2.03 1.94 2d85A2 PRO 42 HD2 0.07 -0.04 -0.12 -0.04 3.68 3.56 2d85A2 PRO 42 HD3 0.06 0.17 -0.05 -0.04 3.65 3.79 2d85A2 VAL 43 H 0.10 0.05 -0.51 -0.55 8.24 7.32 2d85A2 VAL 43 HA 0.09 0.16 0.41 -0.75 4.13 4.03 2d85A2 VAL 43 HB -0.01 0.05 -0.03 -0.04 2.12 2.10 2d85A2 VAL 43 HG13 -0.17 0.01 -0.11 -0.04 0.97 0.66 2d85A2 VAL 43 HG23 -0.07 -0.01 -0.07 -0.04 0.95 0.76 2d85A2 LEU 44 H 0.07 0.38 -0.27 -0.55 8.37 8.00 2d85A2 LEU 44 HA 0.04 0.09 0.52 -0.75 4.35 4.26 2d85A2 LEU 44 HB2 0.11 0.14 0.22 -0.04 1.64 2.07 2d85A2 LEU 44 HB3 0.11 -0.08 -0.01 -0.04 1.64 1.62 2d85A2 LEU 44 HG 0.07 -0.05 0.10 -0.04 1.64 1.72 2d85A2 LEU 44 HD13 0.11 -0.03 0.01 -0.04 0.93 0.97 2d85A2 LEU 44 HD23 0.12 0.00 0.01 -0.04 0.89 0.98 2d85A2 ASP 45 H 0.11 0.56 -0.09 -0.55 8.40 8.42 2d85A2 ASP 45 HA 0.11 0.03 0.37 -0.75 4.63 4.39 2d85A2 ASP 45 HB2 0.09 0.06 0.05 -0.04 2.71 2.86 2d85A2 ASP 45 HB3 0.09 0.02 -0.06 -0.04 2.70 2.71 2d85A2 LEU 46 H 0.10 0.19 -0.60 -0.55 8.37 7.51 2d85A2 LEU 46 HA 0.03 0.06 0.25 -0.75 4.35 3.94 2d85A2 LEU 46 HB2 0.17 0.02 0.07 -0.04 1.64 1.86 2d85A2 LEU 46 HB3 0.18 0.04 0.08 -0.04 1.64 1.90 2d85A2 LEU 46 HG 0.25 0.04 -0.33 -0.04 1.64 1.56 2d85A2 LEU 46 HD13 0.12 -0.01 -0.04 -0.04 0.93 0.96 2d85A2 LEU 46 HD23 0.52 -0.04 -0.05 -0.04 0.89 1.28 2d85A2 ILE 47 H 0.06 0.22 -0.47 -0.55 8.25 7.52 2d85A2 ILE 47 HA 0.07 0.07 0.38 -0.75 4.18 3.95 2d85A2 ILE 47 HB 0.00 0.04 0.13 -0.04 1.89 2.03 2d85A2 ILE 47 HG12 0.02 -0.03 0.02 -0.04 1.49 1.46 2d85A2 ILE 47 HG13 0.05 0.14 0.11 -0.04 1.21 1.46 2d85A2 ILE 47 HG23 -0.01 -0.01 -0.14 -0.04 0.93 0.74 2d85A2 ILE 47 HD13 -0.03 -0.03 0.04 -0.04 0.88 0.82 2d85A2 ASP 48 H 0.01 0.36 -0.10 -0.55 8.40 8.13 2d85A2 ASP 48 HA -0.02 0.17 0.33 -0.75 4.63 4.35 2d85A2 ASP 48 HB2 -0.08 -0.16 0.10 -0.04 2.71 2.53 2d85A2 ASP 48 HB3 -0.02 0.04 0.11 -0.04 2.70 2.80 2d85A2 ALA 49 H 0.01 0.56 -0.26 -0.55 8.40 8.16 2d85A2 ALA 49 HA -0.01 -0.04 0.24 -0.75 4.34 3.78 2d85A2 ALA 49 HB3 -0.04 0.04 -0.05 -0.04 1.41 1.31 2d85A2 ILE 50 H 0.01 0.24 -0.59 -0.55 8.25 7.35 2d85A2 ILE 50 HA -0.00 0.02 0.54 -0.75 4.18 3.98 2d85A2 ILE 50 HB 0.06 0.05 0.16 -0.04 1.89 2.11 2d85A2 ILE 50 HG12 0.03 -0.06 -0.02 -0.04 1.49 1.40 2d85A2 ILE 50 HG13 0.02 0.14 0.04 -0.04 1.21 1.38 2d85A2 ILE 50 HG23 0.07 -0.02 -0.07 -0.04 0.93 0.87 2d85A2 ILE 50 HD13 0.31 -0.03 -0.01 -0.04 0.88 1.11 2d85A2 GLN 51 H 0.01 0.39 0.07 -0.55 8.47 8.40 2d85A2 GLN 51 HA 0.00 0.20 0.94 -0.75 4.36 4.76 2d85A2 GLN 51 HB2 0.01 0.00 0.02 -0.04 2.15 2.14 2d85A2 GLN 51 HB3 0.00 -0.06 0.16 -0.04 2.02 2.08 2d85A2 GLN 51 HG2 -0.01 -0.07 -0.03 -0.04 2.40 2.25 2d85A2 GLN 51 HG3 -0.01 -0.00 -0.28 -0.04 2.39 2.06 2d85A2 GLN 51 HE21 -0.00 0.16 -0.00 -0.04 6.97 7.09 2d85A2 GLN 51 HE22 0.00 -0.06 0.03 -0.04 7.69 7.62 2d85A2 PRO 52 HA -0.02 -0.01 0.44 -0.51 4.44 4.34 2d85A2 PRO 52 HB2 -0.01 -0.05 -0.02 -0.04 2.28 2.16 2d85A2 PRO 52 HB3 -0.01 0.08 0.05 -0.04 2.02 2.10 2d85A2 PRO 52 HG2 -0.00 -0.06 0.13 -0.04 2.03 2.06 2d85A2 PRO 52 HG3 -0.00 0.05 0.08 -0.04 2.03 2.12 2d85A2 PRO 52 HD2 -0.00 0.02 0.30 -0.04 3.68 3.96 2d85A2 PRO 52 HD3 -0.00 0.43 -0.03 -0.04 3.65 4.00 2d85A2 GLY 53 H -0.04 0.14 0.14 -0.55 8.43 8.12 2d85A2 GLY 53 HA2 -0.02 -0.02 0.33 -0.51 4.01 3.79 2d85A2 GLY 53 HA3 -0.01 0.23 0.85 -0.51 4.01 4.56 2d85A2 SER 54 H -0.03 0.33 -0.28 -0.55 8.46 7.94 2d85A2 SER 54 HA -0.02 0.05 0.34 -0.75 4.49 4.10 2d85A2 SER 54 HB2 -0.06 -0.06 -0.02 -0.04 3.95 3.77 2d85A2 SER 54 HB3 -0.03 0.07 0.04 -0.04 3.93 3.97 2d85A2 ILE 55 H -0.06 0.10 0.00 -0.55 8.25 7.75 2d85A2 ILE 55 HA 0.09 0.07 0.49 -0.75 4.18 4.08 2d85A2 ILE 55 HB -0.19 -0.01 0.02 -0.04 1.89 1.67 2d85A2 ILE 55 HG12 -0.04 -0.01 0.04 -0.04 1.49 1.44 2d85A2 ILE 55 HG13 -0.02 0.20 0.06 -0.04 1.21 1.41 2d85A2 ILE 55 HG23 -0.11 -0.06 -0.11 -0.04 0.93 0.61 2d85A2 ILE 55 HD13 0.00 0.00 -0.04 -0.04 0.88 0.81 2d85A2 ASN 56 H 0.05 0.15 0.04 -0.55 8.53 8.22 2d85A2 ASN 56 HA -0.13 0.21 0.86 -0.75 4.76 4.95 2d85A2 ASN 56 HB2 0.01 0.23 -0.10 -0.04 2.88 2.98 2d85A2 ASN 56 HB3 -0.02 -0.12 0.20 -0.04 2.79 2.82 2d85A2 ASN 56 HD21 -0.01 -0.00 0.02 -0.04 7.03 7.00 2d85A2 ASN 56 HD22 -0.04 0.17 0.08 -0.04 7.74 7.92 2d85A2 TYR 57 H -0.38 0.28 -0.03 -0.55 8.29 7.61 2d85A2 TYR 57 HA 0.01 -0.01 0.27 -0.75 4.56 4.07 2d85A2 TYR 57 HB2 0.01 0.01 0.02 -0.04 3.06 3.06 2d85A2 TYR 57 HB3 0.00 0.09 -0.06 -0.04 2.98 2.97 2d85A2 TYR 57 HD2 0.01 -0.01 -0.04 -0.04 7.15 7.08 2d85A2 TYR 57 HE2 0.02 0.02 -0.06 -0.04 6.85 6.79 2d85A2 ASP 58 H 0.08 0.01 -0.47 -0.55 8.40 7.46 2d85A2 ASP 58 HA 0.05 0.05 0.30 -0.75 4.63 4.27 2d85A2 ASP 58 HB2 0.03 -0.05 0.05 -0.04 2.71 2.70 2d85A2 ASP 58 HB3 0.01 0.02 -0.02 -0.04 2.70 2.66 2d85A2 LEU 59 H -0.02 0.33 -0.17 -0.55 8.37 7.96 2d85A2 LEU 59 HA -0.04 0.07 0.58 -0.75 4.35 4.20 2d85A2 LEU 59 HB2 -0.19 -0.01 0.04 -0.04 1.64 1.44 2d85A2 LEU 59 HB3 -0.14 -0.05 0.07 -0.04 1.64 1.49 2d85A2 LEU 59 HG -0.04 -0.02 0.09 -0.04 1.64 1.63 2d85A2 LEU 59 HD13 -0.08 -0.00 0.03 -0.04 0.93 0.83 2d85A2 LEU 59 HD23 -0.03 -0.01 -0.05 -0.04 0.89 0.76 2d85A2 LEU 60 H -0.00 0.16 -0.14 -0.55 8.37 7.83 2d85A2 LEU 60 HA -0.04 -0.04 0.38 -0.75 4.35 3.90 2d85A2 LEU 60 HB2 0.16 0.09 -0.00 -0.04 1.64 1.84 2d85A2 LEU 60 HB3 0.09 -0.15 0.03 -0.04 1.64 1.57 2d85A2 LEU 60 HG 0.02 0.11 -0.26 -0.04 1.64 1.47 2d85A2 LEU 60 HD13 0.17 -0.02 -0.14 -0.04 0.93 0.90 2d85A2 LEU 60 HD23 -0.01 -0.01 -0.06 -0.04 0.89 0.78 2d85A2 LYS 61 H 0.01 -0.04 0.14 -0.55 8.42 7.98 2d85A2 LYS 61 HA 0.00 0.33 0.81 -0.75 4.32 4.71 2d85A2 LYS 61 HB2 0.00 -0.10 0.19 -0.04 1.87 1.92 2d85A2 LYS 61 HB3 0.00 -0.08 0.04 -0.04 1.79 1.71 2d85A2 LYS 61 HG2 -0.01 -0.07 0.04 -0.04 1.46 1.39 2d85A2 LYS 61 HG3 -0.01 0.13 0.02 -0.04 1.46 1.57 2d85A2 LYS 61 HD2 -0.02 -0.01 -0.08 -0.04 1.69 1.54 2d85A2 LYS 61 HD3 -0.02 -0.12 0.03 -0.04 1.68 1.54 2d85A2 LYS 61 HE2 -0.02 -0.09 0.01 -0.04 2.99 2.85 2d85A2 LYS 61 HE3 -0.02 0.15 -0.05 -0.04 2.99 3.03 2d85A2 THR 62 H 0.02 0.04 0.13 -0.55 8.28 7.91 2d85A2 THR 62 HA 0.01 -0.02 0.30 -0.75 4.39 3.93 2d85A2 THR 62 HB -0.03 -0.03 0.15 -0.04 4.32 4.37 2d85A2 THR 62 HG23 0.05 -0.02 -0.13 -0.04 1.22 1.07 2d85A2 GLU 63 H 0.00 -0.00 -0.47 -0.55 8.60 7.58 2d85A2 GLU 63 HA -0.01 0.13 0.79 -0.75 4.29 4.45 2d85A2 GLU 63 HB2 -0.01 -0.02 -0.04 -0.04 2.09 1.98 2d85A2 GLU 63 HB3 -0.01 0.17 -0.11 -0.04 1.99 2.00 2d85A2 GLU 63 HG2 -0.00 0.02 -0.19 -0.04 2.34 2.13 2d85A2 GLU 63 HG3 -0.00 -0.09 0.02 -0.04 2.34 2.23 2d85A2 ASN 64 H -0.00 0.20 0.06 -0.55 8.53 8.25 2d85A2 ASN 64 HA 0.00 0.04 0.31 -0.75 4.76 4.36 2d85A2 ASN 64 HB2 -0.00 0.02 0.17 -0.04 2.88 3.03 2d85A2 ASN 64 HB3 -0.00 0.00 0.05 -0.04 2.79 2.79 2d85A2 ASN 64 HD21 -0.00 -0.01 -0.07 -0.04 7.03 6.90 2d85A2 ASN 64 HD22 -0.00 -0.05 0.05 -0.04 7.74 7.70 2d85A2 LEU 65 H 0.00 -0.11 -0.67 -0.55 8.37 7.05 2d85A2 LEU 65 HA 0.00 0.03 0.35 -0.75 4.35 3.98 2d85A2 LEU 65 HB2 0.01 0.03 -0.03 -0.04 1.64 1.61 2d85A2 LEU 65 HB3 0.01 -0.06 0.01 -0.04 1.64 1.57 2d85A2 LEU 65 HG 0.01 -0.14 -0.04 -0.04 1.64 1.43 2d85A2 LEU 65 HD13 0.02 0.03 0.07 -0.04 0.93 1.00 2d85A2 LEU 65 HD23 0.01 -0.02 -0.01 -0.04 0.89 0.83 2d85A2 ASN 66 H 0.00 -0.02 0.30 -0.55 8.53 8.27 2d85A2 ASN 66 HA 0.00 0.32 0.93 -0.75 4.76 5.26 2d85A2 ASN 66 HB2 0.00 -0.07 0.15 -0.04 2.88 2.93 2d85A2 ASN 66 HB3 0.00 0.24 0.07 -0.04 2.79 3.06 2d85A2 ASN 66 HD21 -0.00 0.04 0.07 -0.04 7.03 7.10 2d85A2 ASN 66 HD22 0.00 0.31 0.00 -0.04 7.74 8.01 2d85A2 ASP 67 H 0.00 0.26 0.16 -0.55 8.40 8.28 2d85A2 ASP 67 HA 0.01 0.10 0.32 -0.75 4.63 4.31 2d85A2 ASP 67 HB2 0.00 -0.02 0.08 -0.04 2.71 2.73 2d85A2 ASP 67 HB3 0.00 0.06 0.06 -0.04 2.70 2.78 2d85A2 ASP 68 H 0.00 -0.05 -0.68 -0.55 8.40 7.12 2d85A2 ASP 68 HA 0.00 0.13 0.54 -0.75 4.63 4.54 2d85A2 ASP 68 HB2 0.00 0.00 0.09 -0.04 2.71 2.76 2d85A2 ASP 68 HB3 -0.00 -0.07 0.14 -0.04 2.70 2.72 2d85A2 GLU 69 H 0.00 0.02 0.14 -0.55 8.60 8.21 2d85A2 GLU 69 HA -0.00 0.10 0.45 -0.75 4.29 4.07 2d85A2 GLU 69 HB2 0.00 -0.28 0.29 -0.04 2.09 2.07 2d85A2 GLU 69 HB3 -0.00 0.04 0.11 -0.04 1.99 2.10 2d85A2 GLU 69 HG2 -0.00 -0.07 0.18 -0.04 2.34 2.40 2d85A2 GLU 69 HG3 -0.00 0.09 0.12 -0.04 2.34 2.51 2d85A2 LYS 70 H 0.01 0.45 -0.03 -0.55 8.42 8.29 2d85A2 LYS 70 HA 0.02 0.02 0.32 -0.75 4.32 3.92 2d85A2 LYS 70 HB2 0.01 0.02 -0.12 -0.04 1.87 1.73 2d85A2 LYS 70 HB3 0.01 0.12 -0.00 -0.04 1.79 1.88 2d85A2 LYS 70 HG2 0.01 -0.04 -0.13 -0.04 1.46 1.26 2d85A2 LYS 70 HG3 0.01 -0.10 -0.47 -0.04 1.46 0.86 2d85A2 LYS 70 HD2 0.01 -0.11 -0.24 -0.04 1.69 1.31 2d85A2 LYS 70 HD3 0.01 0.26 -0.03 -0.04 1.68 1.88 2d85A2 LYS 70 HE2 0.01 -0.05 -0.25 -0.04 2.99 2.66 2d85A2 LYS 70 HE3 0.01 0.11 -0.38 -0.04 2.99 2.70 2d85A2 LEU 71 H 0.01 0.34 -0.48 -0.55 8.37 7.69 2d85A2 LEU 71 HA 0.01 -0.00 0.40 -0.75 4.35 4.01 2d85A2 LEU 71 HB2 0.00 0.09 0.20 -0.04 1.64 1.89 2d85A2 LEU 71 HB3 0.00 0.23 0.27 -0.04 1.64 2.10 2d85A2 LEU 71 HG 0.01 -0.03 -0.22 -0.04 1.64 1.36 2d85A2 LEU 71 HD13 0.00 -0.02 -0.04 -0.04 0.93 0.83 2d85A2 LEU 71 HD23 0.00 0.01 0.03 -0.04 0.89 0.89 2d85A2 ASN 72 H 0.01 0.40 0.07 -0.55 8.53 8.46 2d85A2 ASN 72 HA 0.02 -0.02 0.40 -0.75 4.76 4.41 2d85A2 ASN 72 HB2 -0.01 0.10 0.19 -0.04 2.88 3.11 2d85A2 ASN 72 HB3 -0.02 -0.01 0.06 -0.04 2.79 2.79 2d85A2 ASN 72 HD21 -0.00 0.15 0.19 -0.04 7.03 7.33 2d85A2 ASN 72 HD22 -0.00 -0.06 0.00 -0.04 7.74 7.63 2d85A2 ASN 73 H 0.02 0.54 -0.33 -0.55 8.53 8.21 2d85A2 ASN 73 HA 0.07 0.01 0.47 -0.75 4.76 4.56 2d85A2 ASN 73 HB2 0.03 0.16 0.13 -0.04 2.88 3.16 2d85A2 ASN 73 HB3 0.05 0.03 -0.01 -0.04 2.79 2.82 2d85A2 ASN 73 HD21 -0.01 -0.14 0.04 -0.04 7.03 6.89 2d85A2 ASN 73 HD22 -0.00 -0.01 -0.13 -0.04 7.74 7.55 2d85A2 ALA 74 H 0.03 0.76 0.08 -0.55 8.40 8.72 2d85A2 ALA 74 HA 0.02 -0.02 0.45 -0.75 4.34 4.03 2d85A2 ALA 74 HB3 0.01 -0.03 0.19 -0.04 1.41 1.54 2d85A2 LYS 75 H 0.03 0.76 -0.01 -0.55 8.42 8.65 2d85A2 LYS 75 HA 0.01 -0.03 0.45 -0.75 4.32 4.00 2d85A2 LYS 75 HB2 0.05 0.13 0.12 -0.04 1.87 2.13 2d85A2 LYS 75 HB3 0.04 -0.00 0.02 -0.04 1.79 1.80 2d85A2 LYS 75 HG2 0.00 -0.03 0.03 -0.04 1.46 1.43 2d85A2 LYS 75 HG3 0.01 -0.07 0.03 -0.04 1.46 1.39 2d85A2 LYS 75 HD2 0.01 -0.06 -0.10 -0.04 1.69 1.50 2d85A2 LYS 75 HD3 0.02 0.04 -0.15 -0.04 1.68 1.55 2d85A2 LYS 75 HE2 0.01 0.00 -0.02 -0.04 2.99 2.94 2d85A2 LYS 75 HE3 0.02 0.03 -0.01 -0.04 2.99 2.99 2d85A2 TYR 76 H 0.15 0.49 -0.20 -0.55 8.29 8.18 2d85A2 TYR 76 HA -0.01 0.03 0.42 -0.75 4.56 4.25 2d85A2 TYR 76 HB2 -0.00 0.16 0.18 -0.04 3.06 3.35 2d85A2 TYR 76 HB3 -0.00 0.04 0.12 -0.04 2.98 3.10 2d85A2 TYR 76 HD2 -0.01 -0.02 -0.03 -0.04 7.15 7.06 2d85A2 TYR 76 HE2 -0.02 -0.06 0.00 -0.04 6.85 6.74 2d85A2 ALA 77 H 0.09 0.56 -0.17 -0.55 8.40 8.33 2d85A2 ALA 77 HA -0.04 0.03 0.38 -0.75 4.34 3.95 2d85A2 ALA 77 HB3 0.00 0.03 0.06 -0.04 1.41 1.46 2d85A2 ILE 78 H -0.03 0.51 -0.05 -0.55 8.25 8.13 2d85A2 ILE 78 HA -0.06 0.02 0.38 -0.75 4.18 3.76 2d85A2 ILE 78 HB -0.04 0.08 0.10 -0.04 1.89 1.99 2d85A2 ILE 78 HG12 -0.06 -0.07 -0.07 -0.04 1.49 1.25 2d85A2 ILE 78 HG13 -0.04 0.11 0.07 -0.04 1.21 1.31 2d85A2 ILE 78 HG23 -0.04 -0.02 -0.07 -0.04 0.93 0.75 2d85A2 ILE 78 HD13 -0.04 -0.00 -0.32 -0.04 0.88 0.47 2d85A2 SER 79 H -0.06 0.52 -0.24 -0.55 8.46 8.14 2d85A2 SER 79 HA -0.05 -0.01 0.39 -0.75 4.49 4.06 2d85A2 SER 79 HB2 -0.09 0.14 0.24 -0.04 3.95 4.20 2d85A2 SER 79 HB3 -0.09 -0.03 -0.02 -0.04 3.93 3.75 2d85A2 MET 80 H -0.22 0.63 -0.17 -0.55 8.47 8.16 2d85A2 MET 80 HA -0.18 0.01 0.43 -0.75 4.52 4.03 2d85A2 MET 80 HB2 -0.44 0.11 0.14 -0.04 2.15 1.92 2d85A2 MET 80 HB3 -0.16 0.06 0.13 -0.04 2.03 2.02 2d85A2 MET 80 HG2 -0.16 -0.07 -0.10 -0.04 2.63 2.26 2d85A2 MET 80 HG3 -0.11 -0.01 -0.11 -0.04 2.56 2.30 2d85A2 MET 80 HE3 -0.42 0.05 -0.08 -0.04 2.10 1.61 2d85A2 ALA 81 H -0.08 0.56 -0.07 -0.55 8.40 8.26 2d85A2 ALA 81 HA -0.02 0.01 0.34 -0.75 4.34 3.91 2d85A2 ALA 81 HB3 -0.03 0.04 0.11 -0.04 1.41 1.49 2d85A2 ARG 82 H -0.04 0.47 -0.18 -0.55 8.46 8.15 2d85A2 ARG 82 HA -0.01 -0.09 0.43 -0.75 4.34 3.92 2d85A2 ARG 82 HB2 -0.01 -0.01 0.15 -0.04 1.90 1.98 2d85A2 ARG 82 HB3 -0.03 0.12 0.11 -0.04 1.80 1.97 2d85A2 ARG 82 HG2 -0.01 0.01 -0.07 -0.04 1.67 1.57 2d85A2 ARG 82 HG3 0.00 -0.08 -0.01 -0.04 1.67 1.54 2d85A2 ARG 82 HD2 -0.01 0.05 -0.03 -0.04 3.22 3.18 2d85A2 ARG 82 HD3 -0.00 -0.03 -0.03 -0.04 3.22 3.11 2d85A2 LYS 83 H -0.05 0.38 -0.23 -0.55 8.42 7.97 2d85A2 LYS 83 HA -0.03 -0.02 0.41 -0.75 4.32 3.93 2d85A2 LYS 83 HB2 -0.08 0.12 0.22 -0.04 1.87 2.09 2d85A2 LYS 83 HB3 -0.06 0.02 0.17 -0.04 1.79 1.87 2d85A2 LYS 83 HG2 -0.05 -0.04 -0.01 -0.04 1.46 1.32 2d85A2 LYS 83 HG3 -0.03 -0.00 0.00 -0.04 1.46 1.39 2d85A2 LYS 83 HD2 -0.03 -0.02 0.02 -0.04 1.69 1.63 2d85A2 LYS 83 HD3 -0.05 0.02 -0.02 -0.04 1.68 1.59 2d85A2 LYS 83 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.90 2d85A2 LYS 83 HE3 -0.02 -0.00 -0.01 -0.04 2.99 2.92 2d85A2 ILE 84 H -0.03 0.58 -0.02 -0.55 8.25 8.22 2d85A2 ILE 84 HA -0.01 0.02 0.40 -0.75 4.18 3.83 2d85A2 ILE 84 HB 0.00 -0.01 0.04 -0.04 1.89 1.88 2d85A2 ILE 84 HG12 -0.02 0.08 0.04 -0.04 1.49 1.56 2d85A2 ILE 84 HG13 -0.00 0.09 -0.19 -0.04 1.21 1.07 2d85A2 ILE 84 HG23 -0.02 -0.03 -0.00 -0.04 0.93 0.83 2d85A2 ILE 84 HD13 0.02 -0.03 -0.07 -0.04 0.88 0.76 2d85A2 GLY 85 H -0.01 0.07 -0.73 -0.55 8.43 7.21 2d85A2 GLY 85 HA2 -0.00 0.03 0.23 -0.51 4.01 3.76 2d85A2 GLY 85 HA3 0.00 0.16 0.94 -0.51 4.01 4.60 2d85A2 ALA 86 H -0.01 0.16 0.21 -0.55 8.40 8.22 2d85A2 ALA 86 HA 0.00 0.18 0.86 -0.75 4.34 4.64 2d85A2 ALA 86 HB3 0.00 -0.05 -0.14 -0.04 1.41 1.19 2d85A2 ARG 87 H 0.00 0.23 -0.06 -0.55 8.46 8.08 2d85A2 ARG 87 HA 0.01 0.03 0.37 -0.75 4.34 4.00 2d85A2 ARG 87 HB2 0.00 0.03 0.14 -0.04 1.90 2.03 2d85A2 ARG 87 HB3 0.01 -0.03 0.01 -0.04 1.80 1.76 2d85A2 ARG 87 HG2 0.01 0.02 -0.01 -0.04 1.67 1.65 2d85A2 ARG 87 HG3 0.00 0.01 0.01 -0.04 1.67 1.65 2d85A2 ARG 87 HD2 0.01 0.00 -0.02 -0.04 3.22 3.17 2d85A2 ARG 87 HD3 0.01 -0.03 -0.04 -0.04 3.22 3.11 2d85A2 VAL 88 H 0.02 0.24 0.33 -0.55 8.24 8.28 2d85A2 VAL 88 HA 0.04 0.13 0.84 -0.75 4.13 4.38 2d85A2 VAL 88 HB -0.01 0.05 0.12 -0.04 2.12 2.24 2d85A2 VAL 88 HG13 -0.02 -0.10 -0.15 -0.04 0.97 0.66 2d85A2 VAL 88 HG23 -0.01 0.08 -0.21 -0.04 0.95 0.76 2d85A2 TYR 89 H 0.12 0.15 -0.02 -0.55 8.29 7.98 2d85A2 TYR 89 HA -0.01 0.26 0.91 -0.75 4.56 4.97 2d85A2 TYR 89 HB2 -0.01 0.04 -0.08 -0.04 3.06 2.97 2d85A2 TYR 89 HB3 -0.01 -0.03 0.17 -0.04 2.98 3.08 2d85A2 TYR 89 HD2 -0.01 0.01 0.05 -0.04 7.15 7.17 2d85A2 TYR 89 HE2 -0.01 -0.01 -0.01 -0.04 6.85 6.79 2d85A2 ALA 90 H -0.07 0.25 -0.20 -0.55 8.40 7.84 2d85A2 ALA 90 HA -0.09 0.21 0.91 -0.75 4.34 4.61 2d85A2 ALA 90 HB3 -0.04 0.02 -0.07 -0.04 1.41 1.29 2d85A2 LEU 91 H -0.07 0.10 0.15 -0.55 8.37 8.01 2d85A2 LEU 91 HA -0.08 0.37 0.98 -0.75 4.35 4.87 2d85A2 LEU 91 HB2 -0.10 0.12 -0.04 -0.04 1.64 1.58 2d85A2 LEU 91 HB3 -0.05 -0.15 0.11 -0.04 1.64 1.50 2d85A2 LEU 91 HG -0.04 -0.28 0.06 -0.04 1.64 1.34 2d85A2 LEU 91 HD13 -0.07 0.07 0.05 -0.04 0.93 0.94 2d85A2 LEU 91 HD23 -0.04 0.02 -0.01 -0.04 0.89 0.83 2d85A2 PRO 92 HA -0.02 0.10 0.38 -0.51 4.44 4.38 2d85A2 PRO 92 HB2 -0.00 0.08 -0.04 -0.04 2.28 2.27 2d85A2 PRO 92 HB3 -0.01 0.13 -0.38 -0.04 2.02 1.72 2d85A2 PRO 92 HG2 -0.02 0.04 0.04 -0.04 2.03 2.04 2d85A2 PRO 92 HG3 -0.01 0.12 0.06 -0.04 2.03 2.16 2d85A2 PRO 92 HD2 -0.04 0.11 0.25 -0.04 3.68 3.96 2d85A2 PRO 92 HD3 -0.04 0.28 0.16 -0.04 3.65 4.01 2d85A2 GLU 93 H -0.02 0.12 -0.30 -0.55 8.60 7.85 2d85A2 GLU 93 HA -0.01 0.16 0.47 -0.75 4.29 4.15 2d85A2 GLU 93 HB2 -0.02 -0.05 0.06 -0.04 2.09 2.04 2d85A2 GLU 93 HB3 -0.01 0.06 -0.05 -0.04 1.99 1.96 2d85A2 GLU 93 HG2 -0.01 -0.03 0.00 -0.04 2.34 2.26 2d85A2 GLU 93 HG3 -0.01 0.05 0.01 -0.04 2.34 2.35 2d85A2 ASP 94 H -0.02 0.13 -0.27 -0.55 8.40 7.70 2d85A2 ASP 94 HA 0.00 0.21 0.60 -0.75 4.63 4.69 2d85A2 ASP 94 HB2 0.00 -0.00 0.08 -0.04 2.71 2.75 2d85A2 ASP 94 HB3 -0.01 0.01 0.07 -0.04 2.70 2.73 2d85A2 LEU 95 H -0.01 0.27 -0.08 -0.55 8.37 8.00 2d85A2 LEU 95 HA 0.01 -0.01 0.36 -0.75 4.35 3.95 2d85A2 LEU 95 HB2 -0.03 -0.01 0.08 -0.04 1.64 1.63 2d85A2 LEU 95 HB3 -0.01 0.05 0.14 -0.04 1.64 1.78 2d85A2 LEU 95 HG 0.00 0.13 -0.28 -0.04 1.64 1.45 2d85A2 LEU 95 HD13 -0.02 -0.00 -0.01 -0.04 0.93 0.85 2d85A2 LEU 95 HD23 -0.03 -0.02 0.01 -0.04 0.89 0.82 2d85A2 VAL 96 H 0.00 0.34 -0.29 -0.55 8.24 7.74 2d85A2 VAL 96 HA 0.01 0.18 0.34 -0.75 4.13 3.90 2d85A2 VAL 96 HB 0.01 0.10 -0.01 -0.04 2.12 2.17 2d85A2 VAL 96 HG13 0.01 0.00 -0.09 -0.04 0.97 0.85 2d85A2 VAL 96 HG23 0.01 -0.06 -0.14 -0.04 0.95 0.72 2d85A2 GLU 97 H 0.01 0.20 -0.81 -0.55 8.60 7.45 2d85A2 GLU 97 HA 0.02 0.16 0.78 -0.75 4.29 4.49 2d85A2 GLU 97 HB2 0.01 0.03 0.10 -0.04 2.09 2.19 2d85A2 GLU 97 HB3 0.01 -0.02 0.15 -0.04 1.99 2.10 2d85A2 GLU 97 HG2 0.01 0.01 -0.10 -0.04 2.34 2.22 2d85A2 GLU 97 HG3 0.01 0.04 -0.07 -0.04 2.34 2.27 2d85A2 VAL 98 H 0.03 0.56 -0.40 -0.55 8.24 7.88 2d85A2 VAL 98 HA 0.05 -0.01 0.25 -0.75 4.13 3.67 2d85A2 VAL 98 HB 0.04 0.05 -0.09 -0.04 2.12 2.09 2d85A2 VAL 98 HG13 0.08 0.01 0.01 -0.04 0.97 1.03 2d85A2 VAL 98 HG23 0.04 -0.01 -0.01 -0.04 0.95 0.94 2d85A2 ASN 99 H 0.03 0.27 -0.27 -0.55 8.53 8.01 2d85A2 ASN 99 HA 0.03 0.27 0.72 -0.75 4.76 5.03 2d85A2 ASN 99 HB2 0.02 0.28 0.06 -0.04 2.88 3.19 2d85A2 ASN 99 HB3 0.02 -0.28 0.07 -0.04 2.79 2.56 2d85A2 ASN 99 HD21 0.01 -0.04 0.04 -0.04 7.03 6.99 2d85A2 ASN 99 HD22 0.01 0.05 0.02 -0.04 7.74 7.77 2d85A2 PRO 100 HA 0.10 0.04 0.32 -0.51 4.44 4.40 2d85A2 PRO 100 HB2 0.02 0.02 -0.00 -0.04 2.28 2.27 2d85A2 PRO 100 HB3 0.10 0.08 -0.00 -0.04 2.02 2.16 2d85A2 PRO 100 HG2 0.02 0.01 -0.00 -0.04 2.03 2.02 2d85A2 PRO 100 HG3 0.05 0.07 0.04 -0.04 2.03 2.15 2d85A2 PRO 100 HD2 0.03 0.06 0.30 -0.04 3.68 4.03 2d85A2 PRO 100 HD3 0.06 0.55 0.34 -0.04 3.65 4.55 2d85A2 LYS 101 H 0.02 0.08 -0.64 -0.55 8.42 7.33 2d85A2 LYS 101 HA 0.01 0.15 0.42 -0.75 4.32 4.15 2d85A2 LYS 101 HB2 0.01 -0.06 0.03 -0.04 1.87 1.81 2d85A2 LYS 101 HB3 0.01 0.07 0.02 -0.04 1.79 1.84 2d85A2 LYS 101 HG2 0.01 -0.05 0.02 -0.04 1.46 1.40 2d85A2 LYS 101 HG3 0.01 0.05 0.01 -0.04 1.46 1.49 2d85A2 LYS 101 HD2 0.00 0.03 0.02 -0.04 1.69 1.70 2d85A2 LYS 101 HD3 0.00 -0.01 -0.07 -0.04 1.68 1.56 2d85A2 LYS 101 HE2 0.00 0.02 -0.01 -0.04 2.99 2.95 2d85A2 LYS 101 HE3 0.01 0.01 -0.00 -0.04 2.99 2.96 2d85A2 MET 102 H 0.02 0.19 -0.11 -0.55 8.47 8.02 2d85A2 MET 102 HA 0.02 0.31 0.89 -0.75 4.52 4.99 2d85A2 MET 102 HB2 -0.01 0.03 0.13 -0.04 2.15 2.27 2d85A2 MET 102 HB3 -0.02 -0.10 0.15 -0.04 2.03 2.02 2d85A2 MET 102 HG2 0.00 0.01 -0.17 -0.04 2.63 2.43 2d85A2 MET 102 HG3 -0.02 -0.04 0.06 -0.04 2.56 2.51 2d85A2 MET 102 HE3 0.06 0.03 0.08 -0.04 2.10 2.23 2d85A2 VAL 103 H 0.04 0.37 0.06 -0.55 8.24 8.15 2d85A2 VAL 103 HA -0.01 -0.00 0.34 -0.75 4.13 3.71 2d85A2 VAL 103 HB 0.15 0.03 -0.04 -0.04 2.12 2.21 2d85A2 VAL 103 HG13 0.21 0.01 -0.06 -0.04 0.97 1.08 2d85A2 VAL 103 HG23 0.04 -0.01 -0.10 -0.04 0.95 0.83 2d85A2 MET 104 H 0.06 0.15 -0.93 -0.55 8.47 7.21 2d85A2 MET 104 HA 0.11 0.03 0.30 -0.75 4.52 4.21 2d85A2 MET 104 HB2 -0.02 -0.03 0.05 -0.04 2.15 2.12 2d85A2 MET 104 HB3 0.01 0.22 0.01 -0.04 2.03 2.23 2d85A2 MET 104 HG2 0.03 -0.01 -0.42 -0.04 2.63 2.20 2d85A2 MET 104 HG3 0.01 0.02 -0.04 -0.04 2.56 2.51 2d85A2 MET 104 HE3 0.07 -0.01 0.06 -0.04 2.10 2.18 2d85A2 THR 105 H 0.06 0.45 -0.34 -0.55 8.28 7.90 2d85A2 THR 105 HA 0.06 0.16 0.77 -0.75 4.39 4.62 2d85A2 THR 105 HB 0.05 -0.03 -0.04 -0.04 4.32 4.26 2d85A2 THR 105 HG23 0.05 0.02 -0.04 -0.04 1.22 1.21 2d85A2 VAL 106 H 0.01 0.23 -0.02 -0.55 8.24 7.91 2d85A2 VAL 106 HA -0.06 0.04 0.27 -0.75 4.13 3.64 2d85A2 VAL 106 HB -0.20 0.05 0.09 -0.04 2.12 2.02 2d85A2 VAL 106 HG13 -0.33 0.01 -0.12 -0.04 0.97 0.49 2d85A2 VAL 106 HG23 -0.07 -0.00 -0.07 -0.04 0.95 0.77 2d85A2 PHE 107 H 0.12 0.32 -0.53 -0.55 8.34 7.69 2d85A2 PHE 107 HA 0.06 0.14 0.68 -0.75 4.62 4.74 2d85A2 PHE 107 HB2 0.13 0.10 0.02 -0.04 3.15 3.36 2d85A2 PHE 107 HB3 0.08 0.01 -0.08 -0.04 3.06 3.03 2d85A2 PHE 107 HD2 0.12 0.03 -0.04 -0.04 7.28 7.35 2d85A2 PHE 107 HE2 0.06 0.03 -0.13 -0.04 7.38 7.31 2d85A2 PHE 107 HZ 0.03 -0.10 -0.23 -0.04 7.32 6.98 2d85A2 ALA 108 H 0.18 0.17 -0.15 -0.55 8.40 8.06 2d85A2 ALA 108 HA 0.05 -0.03 0.34 -0.75 4.34 3.94 2d85A2 ALA 108 HB3 0.04 0.09 0.20 -0.04 1.41 1.71 2d85A2 CYS 109 H 0.03 0.48 -0.50 -0.55 8.50 7.96 2d85A2 CYS 109 HA -0.03 0.06 0.40 -0.75 4.58 4.27 2d85A2 CYS 109 HB2 0.01 -0.01 -0.10 -0.04 2.97 2.83 2d85A2 CYS 109 HB3 0.01 0.04 -0.17 -0.04 2.97 2.81 2d85A2 LEU 110 H 0.05 0.21 -0.20 -0.55 8.37 7.88 2d85A2 LEU 110 HA 0.03 0.13 0.52 -0.75 4.35 4.27 2d85A2 LEU 110 HB2 0.30 -0.08 0.24 -0.04 1.64 2.06 2d85A2 LEU 110 HB3 0.40 -0.00 -0.01 -0.04 1.64 1.99 2d85A2 LEU 110 HG 0.07 0.07 0.10 -0.04 1.64 1.83 2d85A2 LEU 110 HD13 0.14 0.01 0.01 -0.04 0.93 1.04 2d85A2 LEU 110 HD23 0.13 0.01 -0.05 -0.04 0.89 0.93 2d85A2 MET 111 H -0.06 0.57 0.08 -0.55 8.47 8.51 2d85A2 MET 111 HA -1.75 0.01 0.32 -0.75 4.52 2.35 2d85A2 MET 111 HB2 -0.29 -0.06 -0.02 -0.04 2.15 1.75 2d85A2 MET 111 HB3 -0.07 0.01 0.05 -0.04 2.03 1.98 2d85A2 MET 111 HG2 -0.01 -0.11 -0.14 -0.04 2.63 2.33 2d85A2 MET 111 HG3 -0.10 0.12 -0.09 -0.04 2.56 2.46 2d85A2 MET 111 HE3 -0.11 -0.00 -0.15 -0.04 2.10 1.80 2d85A2 GLY 112 H -0.26 0.31 -0.70 -0.55 8.43 7.23 2d85A2 GLY 112 HA2 -0.19 -0.09 0.30 -0.51 4.01 3.51 2d85A2 GLY 112 HA3 -0.17 0.14 0.23 -0.51 4.01 3.70 2d85A2 LYS 113 H -0.45 0.42 -0.52 -0.55 8.42 7.31 2d85A2 LYS 113 HA -0.09 0.02 0.32 -0.75 4.32 3.82 2d85A2 LYS 113 HB2 -0.03 0.08 0.10 -0.04 1.87 1.98 2d85A2 LYS 113 HB3 0.02 -0.05 0.02 -0.04 1.79 1.73 2d85A2 LYS 113 HG2 0.08 -0.01 0.03 -0.04 1.46 1.52 2d85A2 LYS 113 HG3 0.21 -0.00 -0.01 -0.04 1.46 1.62 2d85A2 LYS 113 HD2 0.48 -0.03 -0.11 -0.04 1.69 2.00 2d85A2 LYS 113 HD3 0.29 0.04 -0.50 -0.04 1.68 1.46 2d85A2 LYS 113 HE2 0.11 -0.00 -0.03 -0.04 2.99 3.03 2d85A2 LYS 113 HE3 0.15 -0.01 -0.04 -0.04 2.99 3.05 2d85A2 GLY 114 H -1.08 0.41 -0.12 -0.55 8.43 7.09 2d85A2 GLY 114 HA2 0.14 -0.01 0.33 -0.51 4.01 3.96 2d85A2 GLY 114 HA3 -0.41 -0.08 0.27 -0.51 4.01 3.28 2d85A2 MET 115 H -0.24 0.26 -0.33 -0.55 8.47 7.61 2d85A2 MET 115 HA -0.05 -0.12 0.31 -0.75 4.52 3.91 2d85A2 MET 115 HB2 -0.11 0.37 0.21 -0.04 2.15 2.58 2d85A2 MET 115 HB3 -0.05 -0.09 0.10 -0.04 2.03 1.95 2d85A2 MET 115 HG2 -0.09 -0.03 -0.01 -0.04 2.63 2.46 2d85A2 MET 115 HG3 -0.07 -0.03 0.01 -0.04 2.56 2.43 2d85A2 MET 115 HE3 -0.03 -0.00 -0.03 -0.04 2.10 2.00 2d85A2 LYS 116 H -0.00 0.17 0.33 -0.55 8.42 8.37 2d85A2 LYS 116 HA -0.00 0.15 0.94 -0.75 4.32 4.66 2d85A2 LYS 116 HB2 0.03 0.22 -0.04 -0.04 1.87 2.04 2d85A2 LYS 116 HB3 0.03 -0.10 0.28 -0.04 1.79 1.95 2d85A2 LYS 116 HG2 0.01 0.03 0.08 -0.04 1.46 1.54 2d85A2 LYS 116 HG3 0.03 -0.02 0.03 -0.04 1.46 1.45 2d85A2 LYS 116 HD2 0.01 0.01 -0.30 -0.04 1.69 1.37 2d85A2 LYS 116 HD3 0.01 -0.04 -0.05 -0.04 1.68 1.57 2d85A2 LYS 116 HE2 0.03 0.03 0.06 -0.04 2.99 3.07 2d85A2 LYS 116 HE3 0.02 -0.07 -0.01 -0.04 2.99 2.89 2d85A2 ARG 117 H -0.00 0.21 0.02 -0.55 8.46 8.13 2d85A2 ARG 117 HA 0.01 0.23 0.90 -0.75 4.34 4.72 2d85A2 ARG 117 HB2 -0.00 -0.01 -0.04 -0.04 1.90 1.80 2d85A2 ARG 117 HB3 0.00 -0.07 0.09 -0.04 1.80 1.78 2d85A2 ARG 117 HG2 0.01 0.06 -0.02 -0.04 1.67 1.68 2d85A2 ARG 117 HG3 0.00 -0.05 -0.38 -0.04 1.67 1.21 2d85A2 ARG 117 HD2 0.00 0.01 -0.07 -0.04 3.22 3.12 2d85A2 ARG 117 HD3 -0.00 -0.03 -0.08 -0.04 3.22 3.07 2d85A2 VAL 118 H 0.00 0.23 0.13 -0.55 8.24 8.06 2d85A2 VAL 118 HA -0.00 0.07 0.57 -0.75 4.13 4.01 2d85A2 VAL 118 HB 0.00 0.13 -0.18 -0.04 2.12 2.03 2d85A2 VAL 118 HG13 0.00 0.02 -0.09 -0.04 0.97 0.86 2d85A2 VAL 118 HG23 0.00 -0.04 0.05 -0.04 0.95 0.92 2d85A2 SER 119 H -0.00 0.12 0.12 -0.55 8.46 8.14 2d85A2 SER 119 HA -0.00 -0.03 0.38 -0.75 4.49 4.09 2d85A2 SER 119 HB2 0.00 -0.01 0.12 -0.04 3.95 4.02 2d85A2 SER 119 HB3 -0.00 0.05 -0.01 -0.04 3.93 3.93 2d85A2 GLY 120 H 0.00 0.12 0.23 -0.55 8.43 8.24 2d85A2 GLY 120 HA2 0.00 0.22 0.90 -0.51 4.01 4.63 2d85A2 GLY 120 HA3 0.00 0.00 0.37 -0.51 4.01 3.87 2d85A2 PRO 121 HA 0.00 0.14 0.43 -0.51 4.44 4.49 2d85A2 PRO 121 HB2 0.00 -0.05 0.03 -0.04 2.28 2.22 2d85A2 PRO 121 HB3 0.00 0.07 0.11 -0.04 2.02 2.17 2d85A2 PRO 121 HG2 0.00 -0.06 0.12 -0.04 2.03 2.05 2d85A2 PRO 121 HG3 0.00 0.09 0.10 -0.04 2.03 2.18 2d85A2 PRO 121 HD2 0.00 0.12 0.27 -0.04 3.68 4.03 2d85A2 PRO 121 HD3 0.00 0.20 0.21 -0.04 3.65 4.02 2d85A2 SER 122 H 0.00 0.09 -0.19 -0.55 8.46 7.82 2d85A2 SER 122 HA 0.00 0.03 0.23 -0.75 4.49 4.00 2d85A2 SER 122 HB2 0.00 -0.00 0.10 -0.04 3.95 4.00 2d85A2 SER 122 HB3 0.00 -0.03 -0.09 -0.04 3.93 3.76 2d85A2 SER 123 H 0.00 -0.09 -0.50 -0.55 8.46 7.33 2d85A2 SER 123 HA 0.00 0.17 0.53 -0.75 4.49 4.44 2d85A2 SER 123 HB2 0.00 -0.01 0.02 -0.04 3.95 3.92 2d85A2 SER 123 HB3 0.00 -0.10 0.03 -0.04 3.93 3.83 2d85A2 GLY 124 H 0.00 0.01 -0.09 -0.55 8.43 7.81 2d85A2 GLY 124 HA2 0.00 0.28 0.57 -0.51 4.01 4.35 2d85A2 GLY 124 HA3 0.00 0.05 0.11 -0.51 4.01 3.66