============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. HIS 22 0.900 7.976 -12.883 2.719 -99.200 -91.000 TYR 23 0.840 4.354 -9.008 2.693 -99.200 -91.000 HIS 34 0.900 -2.317 5.005 15.768 -99.200 -91.000 TRP 49 1.040 -0.539 -10.310 0.494 -99.200 -91.000 TRP6 49 1.020 -0.959 -9.674 2.727 -99.200 -91.000 TYR 50 0.840 -1.706 -5.375 -5.796 -99.200 -91.000 TYR 66 0.840 -2.742 6.976 -1.816 -99.200 -91.000 PHE 67 1.000 -4.238 -1.118 -3.232 -99.200 -91.000 PHE 70 1.000 -1.585 -1.124 -8.878 -99.200 -91.000 PHE 88 1.000 8.609 -7.084 -0.208 -99.200 -91.000 PHE 93 1.000 5.437 5.921 -0.713 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2diqA18 GLY 1 HA2 0.00 -0.07 0.17 -0.51 4.01 3.60 2diqA18 GLY 1 HA3 0.00 -0.02 0.19 -0.51 4.01 3.68 2diqA18 SER 2 H 0.00 0.15 0.10 -0.55 8.46 8.16 2diqA18 SER 2 HA 0.00 0.20 0.98 -0.75 4.49 4.91 2diqA18 SER 2 HB2 0.00 -0.01 0.02 -0.04 3.95 3.93 2diqA18 SER 2 HB3 -0.00 0.05 -0.01 -0.04 3.93 3.93 2diqA18 SER 3 H 0.00 0.33 0.15 -0.55 8.46 8.40 2diqA18 SER 3 HA 0.00 0.08 0.69 -0.75 4.49 4.50 2diqA18 SER 3 HB2 -0.00 0.01 0.10 -0.04 3.95 4.02 2diqA18 SER 3 HB3 0.00 0.06 -0.14 -0.04 3.93 3.81 2diqA18 GLY 4 H 0.00 0.09 0.15 -0.55 8.43 8.13 2diqA18 GLY 4 HA2 0.00 0.10 0.43 -0.51 4.01 4.03 2diqA18 GLY 4 HA3 0.00 0.02 0.34 -0.51 4.01 3.87 2diqA18 SER 5 H -0.00 0.14 0.09 -0.55 8.46 8.15 2diqA18 SER 5 HA -0.01 0.19 0.57 -0.75 4.49 4.49 2diqA18 SER 5 HB2 0.00 -0.04 0.18 -0.04 3.95 4.05 2diqA18 SER 5 HB3 -0.01 0.06 0.17 -0.04 3.93 4.11 2diqA18 SER 6 H -0.01 0.29 -0.73 -0.55 8.46 7.47 2diqA18 SER 6 HA -0.00 0.11 0.70 -0.75 4.49 4.54 2diqA18 SER 6 HB2 0.00 0.01 -0.01 -0.04 3.95 3.92 2diqA18 SER 6 HB3 0.00 -0.05 -0.03 -0.04 3.93 3.81 2diqA18 GLY 7 H -0.00 0.17 0.11 -0.55 8.43 8.17 2diqA18 GLY 7 HA2 0.01 0.02 0.36 -0.51 4.01 3.89 2diqA18 GLY 7 HA3 0.01 -0.03 0.37 -0.51 4.01 3.85 2diqA18 ARG 8 H 0.00 0.15 0.33 -0.55 8.46 8.39 2diqA18 ARG 8 HA -0.07 0.16 0.94 -0.75 4.34 4.61 2diqA18 ARG 8 HB2 0.04 -0.00 -0.03 -0.04 1.90 1.87 2diqA18 ARG 8 HB3 0.03 -0.00 0.06 -0.04 1.80 1.85 2diqA18 ARG 8 HG2 0.03 0.02 -0.12 -0.04 1.67 1.56 2diqA18 ARG 8 HG3 -0.02 -0.07 0.12 -0.04 1.67 1.66 2diqA18 ARG 8 HD2 0.15 -0.05 0.01 -0.04 3.22 3.29 2diqA18 ARG 8 HD3 0.18 0.02 -0.02 -0.04 3.22 3.35 2diqA18 SER 9 H -0.06 0.12 0.17 -0.55 8.46 8.13 2diqA18 SER 9 HA -0.01 0.28 0.93 -0.75 4.49 4.93 2diqA18 SER 9 HB2 -0.04 -0.06 0.08 -0.04 3.95 3.90 2diqA18 SER 9 HB3 -0.01 -0.09 0.05 -0.04 3.93 3.84 2diqA18 LEU 10 H 0.00 0.25 0.15 -0.55 8.37 8.23 2diqA18 LEU 10 HA 0.02 0.10 0.38 -0.75 4.35 4.09 2diqA18 LEU 10 HB2 0.01 -0.01 0.14 -0.04 1.64 1.74 2diqA18 LEU 10 HB3 0.01 0.06 -0.02 -0.04 1.64 1.65 2diqA18 LEU 10 HG 0.01 0.00 0.08 -0.04 1.64 1.69 2diqA18 LEU 10 HD13 0.01 0.02 0.03 -0.04 0.93 0.95 2diqA18 LEU 10 HD23 0.02 0.01 0.00 -0.04 0.89 0.87 2diqA18 GLN 11 H 0.01 0.12 -0.10 -0.55 8.47 7.96 2diqA18 GLN 11 HA 0.02 0.10 0.32 -0.75 4.36 4.04 2diqA18 GLN 11 HB2 0.01 -0.03 0.01 -0.04 2.15 2.09 2diqA18 GLN 11 HB3 0.02 0.09 -0.02 -0.04 2.02 2.07 2diqA18 GLN 11 HG2 0.01 0.03 0.00 -0.04 2.40 2.40 2diqA18 GLN 11 HG3 0.01 -0.09 -0.01 -0.04 2.39 2.25 2diqA18 GLN 11 HE21 0.01 -0.05 -0.00 -0.04 6.97 6.89 2diqA18 GLN 11 HE22 0.00 0.13 0.03 -0.04 7.69 7.81 2diqA18 LEU 12 H 0.00 0.04 -0.50 -0.55 8.37 7.36 2diqA18 LEU 12 HA 0.03 0.13 0.50 -0.75 4.35 4.26 2diqA18 LEU 12 HB2 -0.05 0.07 0.09 -0.04 1.64 1.71 2diqA18 LEU 12 HB3 -0.04 -0.01 0.22 -0.04 1.64 1.77 2diqA18 LEU 12 HG 0.07 -0.01 -0.20 -0.04 1.64 1.46 2diqA18 LEU 12 HD13 0.10 -0.01 0.01 -0.04 0.93 1.00 2diqA18 LEU 12 HD23 -0.55 0.01 -0.02 -0.04 0.89 0.29 2diqA18 ASP 13 H 0.03 0.52 0.12 -0.55 8.40 8.53 2diqA18 ASP 13 HA 0.11 -0.01 0.34 -0.75 4.63 4.32 2diqA18 ASP 13 HB2 0.06 0.03 0.09 -0.04 2.71 2.84 2diqA18 ASP 13 HB3 0.04 0.05 0.02 -0.04 2.70 2.77 2diqA18 LYS 14 H 0.03 0.55 -0.54 -0.55 8.42 7.91 2diqA18 LYS 14 HA 0.03 0.00 0.43 -0.75 4.32 4.03 2diqA18 LYS 14 HB2 0.03 -0.07 0.03 -0.04 1.87 1.82 2diqA18 LYS 14 HB3 0.03 0.17 0.09 -0.04 1.79 2.04 2diqA18 LYS 14 HG2 0.04 -0.07 -0.11 -0.04 1.46 1.27 2diqA18 LYS 14 HG3 0.03 -0.04 -0.06 -0.04 1.46 1.35 2diqA18 LYS 14 HD2 0.04 0.15 0.01 -0.04 1.69 1.85 2diqA18 LYS 14 HD3 0.06 -0.03 -0.51 -0.04 1.68 1.16 2diqA18 LYS 14 HE2 0.03 -0.03 -0.05 -0.04 2.99 2.90 2diqA18 LYS 14 HE3 0.04 0.02 -0.04 -0.04 2.99 2.98 2diqA18 LEU 15 H 0.04 0.46 -0.05 -0.55 8.37 8.27 2diqA18 LEU 15 HA 0.08 0.00 0.47 -0.75 4.35 4.15 2diqA18 LEU 15 HB2 0.08 0.03 0.17 -0.04 1.64 1.89 2diqA18 LEU 15 HB3 0.05 0.11 0.31 -0.04 1.64 2.07 2diqA18 LEU 15 HG -0.02 -0.06 -0.32 -0.04 1.64 1.19 2diqA18 LEU 15 HD13 0.21 -0.02 0.07 -0.04 0.93 1.15 2diqA18 LEU 15 HD23 0.08 -0.00 0.01 -0.04 0.89 0.94 2diqA18 VAL 16 H 0.01 0.63 -0.13 -0.55 8.24 8.21 2diqA18 VAL 16 HA -0.20 0.02 0.41 -0.75 4.13 3.60 2diqA18 VAL 16 HB -0.00 0.12 0.10 -0.04 2.12 2.30 2diqA18 VAL 16 HG13 -0.59 -0.03 -0.09 -0.04 0.97 0.23 2diqA18 VAL 16 HG23 0.12 0.01 -0.05 -0.04 0.95 0.99 2diqA18 ASN 17 H -0.01 0.50 -0.18 -0.55 8.53 8.31 2diqA18 ASN 17 HA -0.00 -0.02 0.38 -0.75 4.76 4.36 2diqA18 ASN 17 HB2 0.02 0.13 0.17 -0.04 2.88 3.16 2diqA18 ASN 17 HB3 0.02 0.07 0.06 -0.04 2.79 2.90 2diqA18 ASN 17 HD21 0.03 0.01 0.00 -0.04 7.03 7.03 2diqA18 ASN 17 HD22 0.03 -0.02 -0.00 -0.04 7.74 7.71 2diqA18 GLU 18 H 0.02 0.44 -0.23 -0.55 8.60 8.28 2diqA18 GLU 18 HA 0.05 0.01 0.33 -0.75 4.29 3.93 2diqA18 GLU 18 HB2 0.12 0.14 0.21 -0.04 2.09 2.52 2diqA18 GLU 18 HB3 0.30 -0.06 -0.03 -0.04 1.99 2.16 2diqA18 GLU 18 HG2 0.06 0.12 0.06 -0.04 2.34 2.54 2diqA18 GLU 18 HG3 0.11 -0.04 -0.00 -0.04 2.34 2.37 2diqA18 MET 19 H -0.18 0.59 -0.06 -0.55 8.47 8.27 2diqA18 MET 19 HA -0.42 -0.03 0.34 -0.75 4.52 3.65 2diqA18 MET 19 HB2 -0.22 0.10 0.16 -0.04 2.15 2.15 2diqA18 MET 19 HB3 -0.16 -0.10 -0.03 -0.04 2.03 1.69 2diqA18 MET 19 HG2 -1.79 -0.11 0.01 -0.04 2.63 0.70 2diqA18 MET 19 HG3 -0.73 0.22 0.11 -0.04 2.56 2.12 2diqA18 MET 19 HE3 -0.23 -0.06 -0.26 -0.04 2.10 1.51 2diqA18 THR 20 H -0.04 0.54 0.02 -0.55 8.28 8.25 2diqA18 THR 20 HA 0.16 -0.11 0.36 -0.75 4.39 4.05 2diqA18 THR 20 HB 0.05 0.10 0.20 -0.04 4.32 4.64 2diqA18 THR 20 HG23 0.22 0.01 -0.04 -0.04 1.22 1.37 2diqA18 GLN 21 H 0.03 0.51 -0.04 -0.55 8.47 8.43 2diqA18 GLN 21 HA 0.04 -0.05 0.31 -0.75 4.36 3.91 2diqA18 GLN 21 HB2 0.02 0.26 0.15 -0.04 2.15 2.54 2diqA18 GLN 21 HB3 0.02 -0.06 -0.01 -0.04 2.02 1.92 2diqA18 GLN 21 HG2 0.03 -0.06 0.09 -0.04 2.40 2.42 2diqA18 GLN 21 HG3 0.02 -0.05 -0.01 -0.04 2.39 2.31 2diqA18 GLN 21 HE21 0.02 -0.02 0.01 -0.04 6.97 6.94 2diqA18 GLN 21 HE22 0.02 -0.03 0.01 -0.04 7.69 7.65 2diqA18 HIS 22 H 0.01 0.39 -0.82 -0.55 8.41 7.44 2diqA18 HIS 22 HA -0.13 0.06 0.70 -0.75 4.63 4.51 2diqA18 HIS 22 HB2 -0.11 -0.01 0.07 -0.04 3.26 3.17 2diqA18 HIS 22 HB3 -0.40 -0.01 0.27 -0.04 3.20 3.02 2diqA18 HIS 22 HD2 -0.16 0.07 -0.02 -0.04 6.97 6.82 2diqA18 HIS 22 HE1 -0.20 -0.07 -0.03 -0.04 7.75 7.41 2diqA18 TYR 23 H -0.56 0.45 0.18 -0.55 8.29 7.81 2diqA18 TYR 23 HA -0.70 -0.01 0.24 -0.75 4.56 3.34 2diqA18 TYR 23 HB2 -1.91 -0.07 -0.05 -0.04 3.06 0.98 2diqA18 TYR 23 HB3 -2.31 0.03 -0.14 -0.04 2.98 0.51 2diqA18 TYR 23 HD2 -0.65 0.01 -0.20 -0.04 7.15 6.27 2diqA18 TYR 23 HE2 -0.49 -0.01 -0.11 -0.04 6.85 6.20 2diqA18 GLU 24 H -0.20 0.46 -0.09 -0.55 8.60 8.22 2diqA18 GLU 24 HA 0.48 -0.09 0.26 -0.75 4.29 4.18 2diqA18 GLU 24 HB2 0.19 -0.08 -0.03 -0.04 2.09 2.13 2diqA18 GLU 24 HB3 0.20 -0.10 -0.10 -0.04 1.99 1.96 2diqA18 GLU 24 HG2 0.04 0.24 -0.31 -0.04 2.34 2.27 2diqA18 GLU 24 HG3 0.06 0.03 -0.37 -0.04 2.34 2.02 2diqA18 ASN 25 H -0.03 0.49 -0.77 -0.55 8.53 7.67 2diqA18 ASN 25 HA 0.04 0.10 0.90 -0.75 4.76 5.04 2diqA18 ASN 25 HB2 0.02 -0.11 0.17 -0.04 2.88 2.91 2diqA18 ASN 25 HB3 0.03 -0.07 0.02 -0.04 2.79 2.73 2diqA18 ASN 25 HD21 0.07 -0.09 0.12 -0.04 7.03 7.08 2diqA18 ASN 25 HD22 0.02 -0.10 0.21 -0.04 7.74 7.82 2diqA18 SER 26 H 0.00 0.37 -0.13 -0.55 8.46 8.16 2diqA18 SER 26 HA -0.05 0.08 0.82 -0.75 4.49 4.59 2diqA18 SER 26 HB2 -0.21 0.17 0.06 -0.04 3.95 3.92 2diqA18 SER 26 HB3 -0.12 -0.07 0.11 -0.04 3.93 3.80 2diqA18 VAL 27 H -0.02 0.07 0.14 -0.55 8.24 7.88 2diqA18 VAL 27 HA 0.04 0.22 0.84 -0.75 4.13 4.48 2diqA18 VAL 27 HB 0.02 0.06 0.03 -0.04 2.12 2.18 2diqA18 VAL 27 HG13 0.01 -0.01 -0.06 -0.04 0.97 0.87 2diqA18 VAL 27 HG23 0.00 -0.03 -0.06 -0.04 0.95 0.83 2diqA18 PRO 28 HA 0.10 0.26 0.55 -0.51 4.44 4.83 2diqA18 PRO 28 HB2 0.05 -0.13 0.12 -0.04 2.28 2.29 2diqA18 PRO 28 HB3 0.08 0.13 0.12 -0.04 2.02 2.30 2diqA18 PRO 28 HG2 0.04 -0.04 0.17 -0.04 2.03 2.15 2diqA18 PRO 28 HG3 0.05 -0.01 0.09 -0.04 2.03 2.12 2diqA18 PRO 28 HD2 0.04 0.02 0.21 -0.04 3.68 3.91 2diqA18 PRO 28 HD3 0.06 0.19 0.21 -0.04 3.65 4.07 2diqA18 GLU 29 H 0.06 0.33 0.34 -0.55 8.60 8.78 2diqA18 GLU 29 HA 0.03 0.04 0.66 -0.75 4.29 4.27 2diqA18 GLU 29 HB2 0.04 0.02 0.23 -0.04 2.09 2.34 2diqA18 GLU 29 HB3 0.04 -0.06 -0.05 -0.04 1.99 1.88 2diqA18 GLU 29 HG2 0.02 0.16 0.05 -0.04 2.34 2.53 2diqA18 GLU 29 HG3 0.02 -0.06 0.03 -0.04 2.34 2.29 2diqA18 ASP 30 H 0.03 0.16 0.13 -0.55 8.40 8.17 2diqA18 ASP 30 HA 0.04 0.13 0.63 -0.75 4.63 4.66 2diqA18 ASP 30 HB2 0.02 -0.01 0.20 -0.04 2.71 2.89 2diqA18 ASP 30 HB3 0.03 -0.02 0.04 -0.04 2.70 2.71 2diqA18 LEU 31 H 0.04 0.36 0.11 -0.55 8.37 8.33 2diqA18 LEU 31 HA 0.04 0.17 0.90 -0.75 4.35 4.71 2diqA18 LEU 31 HB2 0.04 0.01 -0.02 -0.04 1.64 1.64 2diqA18 LEU 31 HB3 0.04 -0.01 -0.19 -0.04 1.64 1.45 2diqA18 LEU 31 HG 0.05 -0.04 -0.39 -0.04 1.64 1.22 2diqA18 LEU 31 HD13 0.05 -0.00 -0.14 -0.04 0.93 0.80 2diqA18 LEU 31 HD23 0.05 0.01 -0.08 -0.04 0.89 0.83 2diqA18 THR 32 H 0.05 0.16 0.09 -0.55 8.28 8.03 2diqA18 THR 32 HA 0.08 0.10 0.64 -0.75 4.39 4.45 2diqA18 THR 32 HB 0.08 -0.01 0.15 -0.04 4.32 4.51 2diqA18 THR 32 HG23 0.23 0.00 -0.11 -0.04 1.22 1.30 2diqA18 VAL 33 H 0.08 0.24 0.19 -0.55 8.24 8.21 2diqA18 VAL 33 HA 0.14 0.17 0.91 -0.75 4.13 4.59 2diqA18 VAL 33 HB 0.07 0.03 -0.17 -0.04 2.12 2.00 2diqA18 VAL 33 HG13 0.04 -0.01 -0.00 -0.04 0.97 0.96 2diqA18 VAL 33 HG23 0.07 0.02 -0.14 -0.04 0.95 0.86 2diqA18 HIS 34 H 0.20 0.19 0.11 -0.55 8.41 8.37 2diqA18 HIS 34 HA 0.02 0.19 0.90 -0.75 4.63 4.98 2diqA18 HIS 34 HB2 0.02 0.01 -0.02 -0.04 3.26 3.23 2diqA18 HIS 34 HB3 0.02 0.06 -0.02 -0.04 3.20 3.21 2diqA18 HIS 34 HD2 0.02 -0.16 -0.81 -0.04 6.97 5.98 2diqA18 HIS 34 HE1 0.01 -0.00 -0.06 -0.04 7.75 7.66 2diqA18 VAL 35 H 0.04 0.12 0.01 -0.55 8.24 7.87 2diqA18 VAL 35 HA 0.04 -0.04 -0.07 -0.75 4.13 3.32 2diqA18 VAL 35 HB 0.02 -0.05 -0.69 -0.04 2.12 1.36 2diqA18 VAL 35 HG13 0.04 -0.03 0.04 -0.04 0.97 0.98 2diqA18 VAL 35 HG23 0.03 0.10 -0.02 -0.04 0.95 1.02 2diqA18 GLY 36 H 0.05 0.30 0.37 -0.55 8.43 8.60 2diqA18 GLY 36 HA2 0.05 -0.01 0.37 -0.51 4.01 3.91 2diqA18 GLY 36 HA3 0.05 0.17 0.93 -0.51 4.01 4.65 2diqA18 ASP 37 H 0.06 0.30 0.24 -0.55 8.40 8.45 2diqA18 ASP 37 HA 0.06 0.16 0.77 -0.75 4.63 4.87 2diqA18 ASP 37 HB2 0.07 -0.00 0.13 -0.04 2.71 2.87 2diqA18 ASP 37 HB3 0.06 0.04 0.02 -0.04 2.70 2.78 2diqA18 ILE 38 H 0.06 0.17 0.21 -0.55 8.25 8.15 2diqA18 ILE 38 HA 0.01 0.25 1.04 -0.75 4.18 4.72 2diqA18 ILE 38 HB 0.10 -0.00 0.12 -0.04 1.89 2.07 2diqA18 ILE 38 HG12 0.08 -0.01 -0.05 -0.04 1.49 1.47 2diqA18 ILE 38 HG13 0.19 0.03 -0.02 -0.04 1.21 1.38 2diqA18 ILE 38 HG23 0.05 0.00 -0.11 -0.04 0.93 0.83 2diqA18 ILE 38 HD13 -0.16 0.02 -0.15 -0.04 0.88 0.55 2diqA18 VAL 39 H 0.00 0.56 0.36 -0.55 8.24 8.62 2diqA18 VAL 39 HA 0.03 -0.15 0.80 -0.75 4.13 4.06 2diqA18 VAL 39 HB 0.04 0.09 -0.04 -0.04 2.12 2.17 2diqA18 VAL 39 HG13 0.05 0.01 -0.27 -0.04 0.97 0.71 2diqA18 VAL 39 HG23 0.03 0.01 -0.17 -0.04 0.95 0.79 2diqA18 ALA 40 H -0.05 0.70 0.38 -0.55 8.40 8.88 2diqA18 ALA 40 HA -0.06 0.21 0.80 -0.75 4.34 4.54 2diqA18 ALA 40 HB3 -0.48 -0.01 0.00 -0.04 1.41 0.88 2diqA18 ALA 41 H 0.04 0.33 0.33 -0.55 8.40 8.55 2diqA18 ALA 41 HA -0.30 0.30 0.78 -0.75 4.34 4.36 2diqA18 ALA 41 HB3 -0.06 -0.01 -0.14 -0.04 1.41 1.15 2diqA18 PRO 42 HA -0.78 0.09 0.04 -0.51 4.44 3.27 2diqA18 PRO 42 HB2 -0.49 -0.00 -0.15 -0.04 2.28 1.60 2diqA18 PRO 42 HB3 -1.33 0.03 -0.08 -0.04 2.02 0.60 2diqA18 PRO 42 HG2 -0.50 -0.04 -0.01 -0.04 2.03 1.44 2diqA18 PRO 42 HG3 -0.81 0.11 0.03 -0.04 2.03 1.32 2diqA18 PRO 42 HD2 -0.69 0.10 0.20 -0.04 3.68 3.25 2diqA18 PRO 42 HD3 -3.01 0.22 0.15 -0.04 3.65 0.98 2diqA18 LEU 43 H -0.14 0.08 0.22 -0.55 8.37 7.99 2diqA18 LEU 43 HA -0.07 0.32 1.02 -0.75 4.35 4.86 2diqA18 LEU 43 HB2 0.08 0.25 0.06 -0.04 1.64 2.00 2diqA18 LEU 43 HB3 0.02 -0.38 0.28 -0.04 1.64 1.52 2diqA18 LEU 43 HG -0.12 -0.26 0.07 -0.04 1.64 1.29 2diqA18 LEU 43 HD13 -0.14 0.06 0.01 -0.04 0.93 0.82 2diqA18 LEU 43 HD23 -0.29 0.03 -0.00 -0.04 0.89 0.58 2diqA18 PRO 44 HA -0.07 0.14 0.39 -0.51 4.44 4.40 2diqA18 PRO 44 HB2 -0.06 0.05 0.01 -0.04 2.28 2.24 2diqA18 PRO 44 HB3 -0.07 0.06 0.10 -0.04 2.02 2.06 2diqA18 PRO 44 HG2 -0.09 -0.00 0.07 -0.04 2.03 1.97 2diqA18 PRO 44 HG3 -0.09 0.10 0.11 -0.04 2.03 2.11 2diqA18 PRO 44 HD2 -0.10 0.04 0.30 -0.04 3.68 3.87 2diqA18 PRO 44 HD3 -0.11 0.32 0.16 -0.04 3.65 3.99 2diqA18 THR 45 H -0.08 -0.04 -0.29 -0.55 8.28 7.32 2diqA18 THR 45 HA -0.05 0.22 0.71 -0.75 4.39 4.52 2diqA18 THR 45 HB -0.07 0.05 -0.02 -0.04 4.32 4.24 2diqA18 THR 45 HG23 -0.09 0.00 -0.03 -0.04 1.22 1.06 2diqA18 ASN 46 H -0.06 -0.13 -0.06 -0.55 8.53 7.73 2diqA18 ASN 46 HA 0.00 0.22 0.72 -0.75 4.76 4.95 2diqA18 ASN 46 HB2 -0.07 -0.03 0.01 -0.04 2.88 2.74 2diqA18 ASN 46 HB3 0.08 -0.08 0.04 -0.04 2.79 2.78 2diqA18 ASN 46 HD21 0.09 0.00 -0.03 -0.04 7.03 7.05 2diqA18 ASN 46 HD22 0.02 0.00 -0.02 -0.04 7.74 7.70 2diqA18 GLY 47 H 0.00 0.04 0.16 -0.55 8.43 8.09 2diqA18 GLY 47 HA2 -0.03 0.12 0.35 -0.51 4.01 3.95 2diqA18 GLY 47 HA3 0.01 0.17 0.69 -0.51 4.01 4.37 2diqA18 SER 48 H 0.09 -0.00 0.26 -0.55 8.46 8.26 2diqA18 SER 48 HA 0.08 0.19 0.65 -0.75 4.49 4.66 2diqA18 SER 48 HB2 0.22 -0.09 -0.18 -0.04 3.95 3.86 2diqA18 SER 48 HB3 -0.18 0.07 0.01 -0.04 3.93 3.78 2diqA18 TRP 49 H 0.21 0.14 0.14 -0.55 7.97 7.91 2diqA18 TRP 49 HA -0.08 0.32 0.40 -0.75 4.62 4.51 2diqA18 TRP 49 HB2 -0.21 -0.06 -0.01 -0.04 3.23 2.91 2diqA18 TRP 49 HB3 -0.34 -0.02 -0.16 -0.04 3.23 2.66 2diqA18 TRP 49 HD1 -0.03 -0.07 0.01 -0.04 7.22 7.08 2diqA18 TRP 49 HE1 0.02 0.10 -0.16 -0.04 10.20 10.11 2diqA18 TRP 49 HE3 -0.37 -0.22 -0.76 -0.04 7.59 6.20 2diqA18 TRP 49 HZ2 0.01 0.08 -0.23 -0.04 7.44 7.26 2diqA18 TRP 49 HZ3 -0.17 0.03 -0.03 -0.04 7.13 6.93 2diqA18 TRP 49 HH2 -0.03 0.06 -0.44 -0.04 7.19 6.73 2diqA18 TYR 50 H -0.00 0.55 0.32 -0.55 8.29 8.60 2diqA18 TYR 50 HA -0.16 0.14 0.75 -0.75 4.56 4.53 2diqA18 TYR 50 HB2 -1.10 0.04 -0.07 -0.04 3.06 1.89 2diqA18 TYR 50 HB3 -0.71 -0.07 -0.00 -0.04 2.98 2.16 2diqA18 TYR 50 HD2 -0.04 0.07 -0.21 -0.04 7.15 6.93 2diqA18 TYR 50 HE2 0.05 -0.07 -0.13 -0.04 6.85 6.66 2diqA18 ARG 51 H -0.09 0.13 0.12 -0.55 8.46 8.07 2diqA18 ARG 51 HA -0.11 0.17 0.59 -0.75 4.34 4.24 2diqA18 ARG 51 HB2 -0.03 -0.12 0.19 -0.04 1.90 1.90 2diqA18 ARG 51 HB3 -0.01 0.09 0.02 -0.04 1.80 1.86 2diqA18 ARG 51 HG2 -0.03 -0.02 -0.06 -0.04 1.67 1.52 2diqA18 ARG 51 HG3 0.00 -0.06 0.07 -0.04 1.67 1.64 2diqA18 ARG 51 HD2 0.14 -0.00 -0.03 -0.04 3.22 3.29 2diqA18 ARG 51 HD3 0.12 0.19 0.04 -0.04 3.22 3.52 2diqA18 ALA 52 H -0.12 0.60 0.42 -0.55 8.40 8.75 2diqA18 ALA 52 HA -0.13 0.14 0.71 -0.75 4.34 4.30 2diqA18 ALA 52 HB3 0.05 -0.02 -0.22 -0.04 1.41 1.18 2diqA18 ARG 53 H -0.00 0.40 0.29 -0.55 8.46 8.59 2diqA18 ARG 53 HA 0.00 0.33 1.06 -0.75 4.34 4.98 2diqA18 ARG 53 HB2 -0.05 0.02 0.07 -0.04 1.90 1.89 2diqA18 ARG 53 HB3 0.27 -0.03 0.16 -0.04 1.80 2.15 2diqA18 ARG 53 HG2 0.06 0.02 -0.08 -0.04 1.67 1.62 2diqA18 ARG 53 HG3 0.00 0.04 -0.13 -0.04 1.67 1.54 2diqA18 ARG 53 HD2 0.06 0.04 -0.01 -0.04 3.22 3.27 2diqA18 ARG 53 HD3 0.19 -0.02 -0.02 -0.04 3.22 3.33 2diqA18 VAL 54 H 0.04 0.56 0.25 -0.55 8.24 8.55 2diqA18 VAL 54 HA 0.05 0.09 0.37 -0.75 4.13 3.89 2diqA18 VAL 54 HB 0.05 -0.10 -0.04 -0.04 2.12 1.99 2diqA18 VAL 54 HG13 0.02 -0.01 -0.20 -0.04 0.97 0.73 2diqA18 VAL 54 HG23 0.04 0.04 -0.12 -0.04 0.95 0.86 2diqA18 LEU 55 H 0.03 0.55 0.35 -0.55 8.37 8.76 2diqA18 LEU 55 HA 0.02 0.17 0.91 -0.75 4.35 4.70 2diqA18 LEU 55 HB2 0.01 -0.06 0.04 -0.04 1.64 1.59 2diqA18 LEU 55 HB3 -0.00 -0.03 0.10 -0.04 1.64 1.66 2diqA18 LEU 55 HG 0.07 0.25 -0.08 -0.04 1.64 1.84 2diqA18 LEU 55 HD13 0.01 -0.02 -0.18 -0.04 0.93 0.70 2diqA18 LEU 55 HD23 0.04 -0.01 -0.21 -0.04 0.89 0.67 2diqA18 GLY 56 H 0.01 0.06 0.11 -0.55 8.43 8.06 2diqA18 GLY 56 HA2 -0.02 0.01 0.33 -0.51 4.01 3.82 2diqA18 GLY 56 HA3 -0.01 0.14 0.70 -0.51 4.01 4.32 2diqA18 THR 57 H -0.02 0.29 0.20 -0.55 8.28 8.21 2diqA18 THR 57 HA -0.02 0.13 0.91 -0.75 4.39 4.66 2diqA18 THR 57 HB -0.03 -0.02 -0.00 -0.04 4.32 4.23 2diqA18 THR 57 HG23 -0.02 0.09 0.06 -0.04 1.22 1.31 2diqA18 LEU 58 H -0.02 0.74 0.17 -0.55 8.37 8.72 2diqA18 LEU 58 HA -0.02 0.20 0.79 -0.75 4.35 4.57 2diqA18 LEU 58 HB2 -0.02 -0.13 -0.05 -0.04 1.64 1.40 2diqA18 LEU 58 HB3 -0.02 -0.08 0.08 -0.04 1.64 1.57 2diqA18 LEU 58 HG -0.02 -0.02 -0.45 -0.04 1.64 1.11 2diqA18 LEU 58 HD13 -0.03 -0.02 -0.27 -0.04 0.93 0.56 2diqA18 LEU 58 HD23 -0.02 0.03 -0.14 -0.04 0.89 0.72 2diqA18 GLU 59 H -0.02 0.15 0.14 -0.55 8.60 8.33 2diqA18 GLU 59 HA -0.01 0.16 0.40 -0.75 4.29 4.08 2diqA18 GLU 59 HB2 -0.02 -0.06 0.14 -0.04 2.09 2.11 2diqA18 GLU 59 HB3 -0.01 0.06 -0.02 -0.04 1.99 1.98 2diqA18 GLU 59 HG2 -0.01 -0.01 0.04 -0.04 2.34 2.32 2diqA18 GLU 59 HG3 -0.01 0.02 0.03 -0.04 2.34 2.34 2diqA18 ASN 60 H -0.02 -0.05 -0.19 -0.55 8.53 7.73 2diqA18 ASN 60 HA -0.01 0.18 0.52 -0.75 4.76 4.68 2diqA18 ASN 60 HB2 -0.02 0.08 0.05 -0.04 2.88 2.94 2diqA18 ASN 60 HB3 -0.02 0.00 0.06 -0.04 2.79 2.79 2diqA18 ASN 60 HD21 -0.02 0.13 -0.14 -0.04 7.03 6.96 2diqA18 ASN 60 HD22 -0.02 -0.06 -0.08 -0.04 7.74 7.53 2diqA18 GLY 61 H -0.02 -0.05 -0.32 -0.55 8.43 7.49 2diqA18 GLY 61 HA2 -0.01 0.12 0.28 -0.51 4.01 3.89 2diqA18 GLY 61 HA3 -0.01 0.17 0.71 -0.51 4.01 4.36 2diqA18 ASN 62 H -0.02 0.02 -0.08 -0.55 8.53 7.91 2diqA18 ASN 62 HA -0.02 0.06 0.21 -0.75 4.76 4.26 2diqA18 ASN 62 HB2 -0.03 -0.06 -0.06 -0.04 2.88 2.69 2diqA18 ASN 62 HB3 -0.03 -0.04 -0.07 -0.04 2.79 2.61 2diqA18 ASN 62 HD21 -0.04 0.00 -0.36 -0.04 7.03 6.59 2diqA18 ASN 62 HD22 -0.04 0.09 -0.09 -0.04 7.74 7.65 2diqA18 LEU 63 H -0.01 0.39 0.18 -0.55 8.37 8.38 2diqA18 LEU 63 HA -0.01 0.13 0.98 -0.75 4.35 4.69 2diqA18 LEU 63 HB2 0.01 0.02 0.08 -0.04 1.64 1.71 2diqA18 LEU 63 HB3 0.00 0.08 0.05 -0.04 1.64 1.73 2diqA18 LEU 63 HG -0.01 -0.13 -0.05 -0.04 1.64 1.41 2diqA18 LEU 63 HD13 0.01 -0.02 0.02 -0.04 0.93 0.90 2diqA18 LEU 63 HD23 -0.02 0.03 0.10 -0.04 0.89 0.95 2diqA18 ASP 64 H -0.00 0.14 -0.15 -0.55 8.40 7.83 2diqA18 ASP 64 HA -0.01 0.13 0.48 -0.75 4.63 4.48 2diqA18 ASP 64 HB2 -0.01 -0.02 -0.08 -0.04 2.71 2.56 2diqA18 ASP 64 HB3 0.00 -0.07 0.07 -0.04 2.70 2.66 2diqA18 LEU 65 H 0.03 0.76 0.46 -0.55 8.37 9.06 2diqA18 LEU 65 HA 0.08 0.23 0.55 -0.75 4.35 4.46 2diqA18 LEU 65 HB2 0.17 -0.08 -0.06 -0.04 1.64 1.63 2diqA18 LEU 65 HB3 0.09 -0.10 -0.25 -0.04 1.64 1.34 2diqA18 LEU 65 HG 0.04 0.25 0.06 -0.04 1.64 1.95 2diqA18 LEU 65 HD13 0.05 -0.00 -0.22 -0.04 0.93 0.72 2diqA18 LEU 65 HD23 0.03 -0.02 -0.31 -0.04 0.89 0.55 2diqA18 TYR 66 H 0.15 0.28 0.26 -0.55 8.29 8.44 2diqA18 TYR 66 HA 0.05 0.21 1.07 -0.75 4.56 5.14 2diqA18 TYR 66 HB2 0.01 0.04 -0.03 -0.04 3.06 3.03 2diqA18 TYR 66 HB3 0.00 0.06 0.19 -0.04 2.98 3.19 2diqA18 TYR 66 HD2 -0.01 0.06 -0.07 -0.04 7.15 7.09 2diqA18 TYR 66 HE2 -0.01 0.05 -0.04 -0.04 6.85 6.81 2diqA18 PHE 67 H 0.24 0.49 0.16 -0.55 8.34 8.67 2diqA18 PHE 67 HA -0.19 0.22 0.54 -0.75 4.62 4.44 2diqA18 PHE 67 HB2 -0.08 0.20 0.11 -0.04 3.15 3.34 2diqA18 PHE 67 HB3 -0.00 -0.29 0.13 -0.04 3.06 2.85 2diqA18 PHE 67 HD2 -0.36 -0.09 -0.13 -0.04 7.28 6.65 2diqA18 PHE 67 HE2 -0.52 0.02 -0.14 -0.04 7.38 6.69 2diqA18 PHE 67 HZ -0.22 0.10 -0.14 -0.04 7.32 7.02 2diqA18 VAL 68 H -0.40 0.35 0.49 -0.55 8.24 8.13 2diqA18 VAL 68 HA -0.73 0.22 0.41 -0.75 4.13 3.27 2diqA18 VAL 68 HB -0.52 0.04 0.09 -0.04 2.12 1.70 2diqA18 VAL 68 HG13 -0.59 0.04 0.06 -0.04 0.97 0.44 2diqA18 VAL 68 HG23 -0.36 -0.01 -0.09 -0.04 0.95 0.44 2diqA18 ASP 69 H -0.03 0.12 -0.21 -0.55 8.40 7.73 2diqA18 ASP 69 HA 0.06 -0.00 0.67 -0.75 4.63 4.61 2diqA18 ASP 69 HB2 0.24 -0.05 0.13 -0.04 2.71 2.98 2diqA18 ASP 69 HB3 0.13 0.02 -0.01 -0.04 2.70 2.80 2diqA18 PHE 70 H 0.39 -0.05 -0.15 -0.55 8.34 7.97 2diqA18 PHE 70 HA 0.06 0.23 0.82 -0.75 4.62 4.97 2diqA18 PHE 70 HB2 0.21 -0.09 0.13 -0.04 3.15 3.35 2diqA18 PHE 70 HB3 0.05 0.01 0.00 -0.04 3.06 3.08 2diqA18 PHE 70 HD2 0.05 -0.06 -0.06 -0.04 7.28 7.17 2diqA18 PHE 70 HE2 0.18 0.00 -0.06 -0.04 7.38 7.46 2diqA18 PHE 70 HZ 0.24 -0.00 -0.07 -0.04 7.32 7.46 2diqA18 GLY 71 H 0.24 0.13 0.16 -0.55 8.43 8.42 2diqA18 GLY 71 HA2 0.30 0.11 0.27 -0.51 4.01 4.17 2diqA18 GLY 71 HA3 0.18 0.17 0.81 -0.51 4.01 4.67 2diqA18 ASP 72 H 0.12 -0.00 -0.08 -0.55 8.40 7.89 2diqA18 ASP 72 HA 0.00 0.12 0.39 -0.75 4.63 4.39 2diqA18 ASP 72 HB2 -0.07 0.02 0.07 -0.04 2.71 2.69 2diqA18 ASP 72 HB3 -0.36 -0.03 -0.05 -0.04 2.70 2.22 2diqA18 ASN 73 H -0.14 0.16 0.18 -0.55 8.53 8.18 2diqA18 ASN 73 HA -0.04 0.14 1.14 -0.75 4.76 5.25 2diqA18 ASN 73 HB2 -0.07 -0.07 0.10 -0.04 2.88 2.80 2diqA18 ASN 73 HB3 -0.01 0.12 0.05 -0.04 2.79 2.91 2diqA18 ASN 73 HD21 0.16 0.06 0.00 -0.04 7.03 7.22 2diqA18 ASN 73 HD22 0.04 0.03 -0.09 -0.04 7.74 7.68 2diqA18 GLY 74 H -0.10 0.44 0.17 -0.55 8.43 8.40 2diqA18 GLY 74 HA2 -0.24 0.17 0.98 -0.51 4.01 4.41 2diqA18 GLY 74 HA3 -0.24 0.03 0.24 -0.51 4.01 3.53 2diqA18 ASP 75 H -0.09 0.19 0.19 -0.55 8.40 8.14 2diqA18 ASP 75 HA -0.02 0.35 1.03 -0.75 4.63 5.23 2diqA18 ASP 75 HB2 -0.04 -0.07 -0.10 -0.04 2.71 2.46 2diqA18 ASP 75 HB3 -0.05 -0.00 -0.11 -0.04 2.70 2.50 2diqA18 CYS 76 H -0.03 0.29 0.22 -0.55 8.50 8.43 2diqA18 CYS 76 HA -0.06 0.10 0.49 -0.75 4.58 4.35 2diqA18 CYS 76 HB2 -0.06 -0.07 -0.28 -0.04 2.97 2.51 2diqA18 CYS 76 HB3 -0.10 0.12 -0.12 -0.04 2.97 2.83 2diqA18 PRO 77 HA -0.01 0.03 0.47 -0.51 4.44 4.42 2diqA18 PRO 77 HB2 -0.00 -0.06 0.00 -0.04 2.28 2.18 2diqA18 PRO 77 HB3 -0.01 0.07 0.07 -0.04 2.02 2.11 2diqA18 PRO 77 HG2 -0.02 -0.01 0.10 -0.04 2.03 2.06 2diqA18 PRO 77 HG3 -0.03 0.11 0.06 -0.04 2.03 2.14 2diqA18 PRO 77 HD2 -0.07 0.21 0.20 -0.04 3.68 3.98 2diqA18 PRO 77 HD3 -0.04 0.12 0.14 -0.04 3.65 3.83 2diqA18 LEU 78 H 0.01 0.18 0.18 -0.55 8.37 8.19 2diqA18 LEU 78 HA 0.03 0.10 0.33 -0.75 4.35 4.06 2diqA18 LEU 78 HB2 0.01 0.01 0.19 -0.04 1.64 1.80 2diqA18 LEU 78 HB3 0.02 -0.01 0.06 -0.04 1.64 1.67 2diqA18 LEU 78 HG 0.03 -0.04 0.09 -0.04 1.64 1.69 2diqA18 LEU 78 HD13 0.02 0.01 0.10 -0.04 0.93 1.02 2diqA18 LEU 78 HD23 0.04 0.04 0.05 -0.04 0.89 0.98 2diqA18 LYS 79 H 0.02 -0.01 -0.30 -0.55 8.42 7.58 2diqA18 LYS 79 HA 0.05 0.14 0.27 -0.75 4.32 4.02 2diqA18 LYS 79 HB2 0.04 0.07 0.01 -0.04 1.87 1.94 2diqA18 LYS 79 HB3 0.02 -0.04 0.04 -0.04 1.79 1.78 2diqA18 LYS 79 HG2 0.02 -0.01 -0.03 -0.04 1.46 1.40 2diqA18 LYS 79 HG3 0.02 -0.21 -0.06 -0.04 1.46 1.16 2diqA18 LYS 79 HD2 0.04 0.11 -0.57 -0.04 1.69 1.23 2diqA18 LYS 79 HD3 0.04 0.02 -0.16 -0.04 1.68 1.54 2diqA18 LYS 79 HE2 0.01 -0.03 -0.04 -0.04 2.99 2.88 2diqA18 LYS 79 HE3 0.00 -0.01 -0.05 -0.04 2.99 2.89 2diqA18 ASP 80 H 0.03 0.15 -0.40 -0.55 8.40 7.63 2diqA18 ASP 80 HA 0.14 0.14 0.57 -0.75 4.63 4.72 2diqA18 ASP 80 HB2 -0.01 -0.11 0.05 -0.04 2.71 2.60 2diqA18 ASP 80 HB3 -0.07 0.02 0.06 -0.04 2.70 2.66 2diqA18 LEU 81 H 0.12 0.39 -0.73 -0.55 8.37 7.60 2diqA18 LEU 81 HA 0.33 0.21 0.96 -0.75 4.35 5.09 2diqA18 LEU 81 HB2 0.08 0.19 0.12 -0.04 1.64 1.98 2diqA18 LEU 81 HB3 0.10 -0.10 -0.01 -0.04 1.64 1.59 2diqA18 LEU 81 HG 0.03 0.00 -0.48 -0.04 1.64 1.15 2diqA18 LEU 81 HD13 0.03 -0.02 -0.19 -0.04 0.93 0.70 2diqA18 LEU 81 HD23 -0.02 0.01 -0.36 -0.04 0.89 0.47 2diqA18 ARG 82 H 0.21 0.60 0.27 -0.55 8.46 8.98 2diqA18 ARG 82 HA 0.05 0.16 0.85 -0.75 4.34 4.65 2diqA18 ARG 82 HB2 -0.66 -0.12 -0.04 -0.04 1.90 1.05 2diqA18 ARG 82 HB3 0.07 0.01 -0.02 -0.04 1.80 1.81 2diqA18 ARG 82 HG2 0.08 -0.03 -0.92 -0.04 1.67 0.76 2diqA18 ARG 82 HG3 -0.92 -0.06 -0.22 -0.04 1.67 0.43 2diqA18 ARG 82 HD2 -0.02 -0.10 -0.01 -0.04 3.22 3.05 2diqA18 ARG 82 HD3 0.05 0.12 0.03 -0.04 3.22 3.38 2diqA18 ALA 83 H 0.06 0.19 0.09 -0.55 8.40 8.20 2diqA18 ALA 83 HA 0.06 0.03 0.49 -0.75 4.34 4.16 2diqA18 ALA 83 HB3 0.06 0.02 0.08 -0.04 1.41 1.54 2diqA18 LEU 84 H 0.05 0.09 0.38 -0.55 8.37 8.35 2diqA18 LEU 84 HA 0.20 -0.06 0.33 -0.75 4.35 4.07 2diqA18 LEU 84 HB2 0.05 -0.11 -0.04 -0.04 1.64 1.49 2diqA18 LEU 84 HB3 0.11 0.07 -0.04 -0.04 1.64 1.74 2diqA18 LEU 84 HG 0.26 0.12 -0.24 -0.04 1.64 1.74 2diqA18 LEU 84 HD13 0.03 -0.03 -0.08 -0.04 0.93 0.81 2diqA18 LEU 84 HD23 0.13 0.01 -0.19 -0.04 0.89 0.79 2diqA18 ARG 85 H 0.57 0.04 0.16 -0.55 8.46 8.68 2diqA18 ARG 85 HA 0.10 0.18 0.46 -0.75 4.34 4.32 2diqA18 ARG 85 HB2 -0.04 -0.03 0.11 -0.04 1.90 1.90 2diqA18 ARG 85 HB3 -0.14 -0.15 0.13 -0.04 1.80 1.60 2diqA18 ARG 85 HG2 0.19 0.14 0.07 -0.04 1.67 2.04 2diqA18 ARG 85 HG3 0.08 0.03 0.04 -0.04 1.67 1.78 2diqA18 ARG 85 HD2 0.02 0.06 0.03 -0.04 3.22 3.29 2diqA18 ARG 85 HD3 -0.05 -0.07 0.07 -0.04 3.22 3.12 2diqA18 SER 86 H -0.01 0.19 0.18 -0.55 8.46 8.28 2diqA18 SER 86 HA 0.03 0.19 0.43 -0.75 4.49 4.39 2diqA18 SER 86 HB2 -0.01 0.06 0.08 -0.04 3.95 4.05 2diqA18 SER 86 HB3 -0.00 0.05 0.15 -0.04 3.93 4.08 2diqA18 ASP 87 H -0.16 0.08 -0.13 -0.55 8.40 7.64 2diqA18 ASP 87 HA -0.10 0.14 0.46 -0.75 4.63 4.38 2diqA18 ASP 87 HB2 -0.21 0.07 0.08 -0.04 2.71 2.61 2diqA18 ASP 87 HB3 -0.25 -0.02 0.09 -0.04 2.70 2.49 2diqA18 PHE 88 H -0.08 0.13 -0.61 -0.55 8.34 7.22 2diqA18 PHE 88 HA 0.04 0.16 0.58 -0.75 4.62 4.64 2diqA18 PHE 88 HB2 0.09 0.10 -0.01 -0.04 3.15 3.29 2diqA18 PHE 88 HB3 0.08 -0.00 0.06 -0.04 3.06 3.16 2diqA18 PHE 88 HD2 0.13 -0.08 0.01 -0.04 7.28 7.31 2diqA18 PHE 88 HE2 -0.04 0.04 -0.06 -0.04 7.38 7.28 2diqA18 PHE 88 HZ -0.03 0.10 -0.16 -0.04 7.32 7.20 2diqA18 LEU 89 H 0.09 0.19 -0.57 -0.55 8.37 7.52 2diqA18 LEU 89 HA 0.13 0.20 0.79 -0.75 4.35 4.71 2diqA18 LEU 89 HB2 0.06 0.07 0.10 -0.04 1.64 1.83 2diqA18 LEU 89 HB3 0.05 -0.00 -0.02 -0.04 1.64 1.63 2diqA18 LEU 89 HG 0.15 0.05 -0.24 -0.04 1.64 1.56 2diqA18 LEU 89 HD13 0.09 -0.01 -0.09 -0.04 0.93 0.88 2diqA18 LEU 89 HD23 0.22 -0.00 -0.05 -0.04 0.89 1.02 2diqA18 SER 90 H 0.03 0.13 -0.14 -0.55 8.46 7.92 2diqA18 SER 90 HA -0.02 0.01 0.28 -0.75 4.49 4.00 2diqA18 SER 90 HB2 -0.02 -0.02 0.14 -0.04 3.95 4.01 2diqA18 SER 90 HB3 0.00 0.05 -0.02 -0.04 3.93 3.92 2diqA18 LEU 91 H 0.04 -0.05 -1.10 -0.55 8.37 6.71 2diqA18 LEU 91 HA -0.01 0.13 0.68 -0.75 4.35 4.40 2diqA18 LEU 91 HB2 0.05 -0.07 -0.07 -0.04 1.64 1.51 2diqA18 LEU 91 HB3 0.06 -0.01 -0.09 -0.04 1.64 1.57 2diqA18 LEU 91 HG 0.02 0.03 0.02 -0.04 1.64 1.66 2diqA18 LEU 91 HD13 0.04 -0.05 -0.09 -0.04 0.93 0.79 2diqA18 LEU 91 HD23 0.03 0.00 -0.09 -0.04 0.89 0.79 2diqA18 PRO 92 HA -0.28 0.06 0.39 -0.51 4.44 4.10 2diqA18 PRO 92 HB2 -0.05 0.08 -0.12 -0.04 2.28 2.15 2diqA18 PRO 92 HB3 -0.10 0.02 0.06 -0.04 2.02 1.96 2diqA18 PRO 92 HG2 -0.01 -0.00 0.01 -0.04 2.03 1.98 2diqA18 PRO 92 HG3 -0.03 0.04 0.06 -0.04 2.03 2.06 2diqA18 PRO 92 HD2 -0.01 0.01 0.20 -0.04 3.68 3.84 2diqA18 PRO 92 HD3 -0.04 0.23 0.23 -0.04 3.65 4.04 2diqA18 PHE 93 H -0.45 0.10 0.08 -0.55 8.34 7.52 2diqA18 PHE 93 HA 0.01 -0.05 0.30 -0.75 4.62 4.13 2diqA18 PHE 93 HB2 0.04 -0.03 0.07 -0.04 3.15 3.20 2diqA18 PHE 93 HB3 0.03 0.17 -0.03 -0.04 3.06 3.19 2diqA18 PHE 93 HD2 0.04 0.00 -0.03 -0.04 7.28 7.25 2diqA18 PHE 93 HE2 0.04 0.00 -0.01 -0.04 7.38 7.37 2diqA18 PHE 93 HZ 0.04 -0.02 -0.01 -0.04 7.32 7.29 2diqA18 GLN 94 H 0.13 0.05 0.23 -0.55 8.47 8.33 2diqA18 GLN 94 HA 0.05 0.01 0.36 -0.75 4.36 4.01 2diqA18 GLN 94 HB2 -0.00 0.10 0.34 -0.04 2.15 2.55 2diqA18 GLN 94 HB3 -0.02 -0.02 0.09 -0.04 2.02 2.02 2diqA18 GLN 94 HG2 0.03 0.01 0.14 -0.04 2.40 2.53 2diqA18 GLN 94 HG3 -0.04 -0.14 0.07 -0.04 2.39 2.25 2diqA18 GLN 94 HE21 0.00 0.01 -0.01 -0.04 6.97 6.94 2diqA18 GLN 94 HE22 -0.02 -0.04 0.01 -0.04 7.69 7.61 2diqA18 ALA 95 H 0.07 0.30 0.10 -0.55 8.40 8.32 2diqA18 ALA 95 HA 0.08 0.05 0.65 -0.75 4.34 4.36 2diqA18 ALA 95 HB3 0.09 -0.04 -0.55 -0.04 1.41 0.86 2diqA18 ILE 96 H 0.10 0.18 0.15 -0.55 8.25 8.14 2diqA18 ILE 96 HA 0.19 0.08 0.77 -0.75 4.18 4.46 2diqA18 ILE 96 HB 0.08 -0.01 0.08 -0.04 1.89 2.01 2diqA18 ILE 96 HG12 0.12 0.17 -0.19 -0.04 1.49 1.54 2diqA18 ILE 96 HG13 0.08 -0.07 -0.01 -0.04 1.21 1.17 2diqA18 ILE 96 HG23 0.10 -0.02 -0.01 -0.04 0.93 0.95 2diqA18 ILE 96 HD13 0.18 0.03 -0.04 -0.04 0.88 1.01 2diqA18 GLU 97 H 0.13 0.06 0.11 -0.55 8.60 8.36 2diqA18 GLU 97 HA 0.03 0.07 0.35 -0.75 4.29 3.99 2diqA18 GLU 97 HB2 0.04 -0.01 0.09 -0.04 2.09 2.16 2diqA18 GLU 97 HB3 -0.02 0.03 0.12 -0.04 1.99 2.09 2diqA18 GLU 97 HG2 -0.13 0.03 0.01 -0.04 2.34 2.21 2diqA18 GLU 97 HG3 -0.09 0.00 0.04 -0.04 2.34 2.24 2diqA18 CYS 98 H -0.01 0.07 0.15 -0.55 8.50 8.16 2diqA18 CYS 98 HA 0.02 0.18 0.74 -0.75 4.58 4.76 2diqA18 CYS 98 HB2 0.00 0.01 0.05 -0.04 2.97 3.00 2diqA18 CYS 98 HB3 0.00 0.02 0.08 -0.04 2.97 3.03 2diqA18 SER 99 H 0.01 0.28 0.22 -0.55 8.46 8.43 2diqA18 SER 99 HA 0.01 0.06 0.44 -0.75 4.49 4.24 2diqA18 SER 99 HB2 0.02 0.02 -0.26 -0.04 3.95 3.70 2diqA18 SER 99 HB3 0.02 0.02 0.08 -0.04 3.93 4.01 2diqA18 LEU 100 H 0.01 0.14 0.10 -0.55 8.37 8.07 2diqA18 LEU 100 HA 0.01 0.21 0.89 -0.75 4.35 4.71 2diqA18 LEU 100 HB2 0.01 -0.05 0.13 -0.04 1.64 1.69 2diqA18 LEU 100 HB3 0.01 0.02 0.01 -0.04 1.64 1.63 2diqA18 LEU 100 HG 0.01 0.05 -0.13 -0.04 1.64 1.53 2diqA18 LEU 100 HD13 0.01 0.00 -0.02 -0.04 0.93 0.88 2diqA18 LEU 100 HD23 0.01 -0.01 -0.00 -0.04 0.89 0.84 2diqA18 ALA 101 H 0.01 0.10 0.12 -0.55 8.40 8.08 2diqA18 ALA 101 HA 0.01 0.03 0.36 -0.75 4.34 3.99 2diqA18 ALA 101 HB3 0.01 0.01 0.12 -0.04 1.41 1.50 2diqA18 ARG 102 H 0.01 0.18 0.26 -0.55 8.46 8.36 2diqA18 ARG 102 HA 0.01 0.13 0.95 -0.75 4.34 4.68 2diqA18 ARG 102 HB2 0.02 0.05 0.09 -0.04 1.90 2.01 2diqA18 ARG 102 HB3 0.02 -0.02 -0.02 -0.04 1.80 1.74 2diqA18 ARG 102 HG2 0.01 0.08 -0.34 -0.04 1.67 1.38 2diqA18 ARG 102 HG3 0.02 -0.04 -0.03 -0.04 1.67 1.57 2diqA18 ARG 102 HD2 0.01 -0.01 0.11 -0.04 3.22 3.29 2diqA18 ARG 102 HD3 0.01 -0.03 -0.00 -0.04 3.22 3.16 2diqA18 ILE 103 H 0.01 0.15 0.13 -0.55 8.25 7.99 2diqA18 ILE 103 HA 0.01 0.04 0.32 -0.75 4.18 3.80 2diqA18 ILE 103 HB 0.01 0.02 0.20 -0.04 1.89 2.07 2diqA18 ILE 103 HG12 0.01 -0.02 -0.10 -0.04 1.49 1.34 2diqA18 ILE 103 HG13 0.01 -0.18 -0.90 -0.04 1.21 0.11 2diqA18 ILE 103 HG23 0.01 -0.01 0.06 -0.04 0.93 0.95 2diqA18 ILE 103 HD13 0.01 0.06 -0.09 -0.04 0.88 0.83 2diqA18 ALA 104 H 0.01 -0.10 -0.72 -0.55 8.40 7.04 2diqA18 ALA 104 HA 0.01 0.13 0.67 -0.75 4.34 4.39 2diqA18 ALA 104 HB3 0.01 -0.03 0.03 -0.04 1.41 1.38 2diqA18 SER 105 H 0.01 0.04 0.11 -0.55 8.46 8.07 2diqA18 SER 105 HA 0.00 0.04 0.27 -0.75 4.49 4.04 2diqA18 SER 105 HB2 0.00 -0.01 0.03 -0.04 3.95 3.93 2diqA18 SER 105 HB3 0.00 0.03 0.03 -0.04 3.93 3.95 2diqA18 GLY 106 H 0.00 0.12 -0.01 -0.55 8.43 8.00 2diqA18 GLY 106 HA2 0.00 0.04 0.46 -0.51 4.01 4.01 2diqA18 GLY 106 HA3 0.00 0.05 0.34 -0.51 4.01 3.90 2diqA18 PRO 107 HA 0.00 0.09 0.40 -0.51 4.44 4.42 2diqA18 PRO 107 HB2 0.00 0.03 0.09 -0.04 2.28 2.36 2diqA18 PRO 107 HB3 0.00 0.03 0.11 -0.04 2.02 2.12 2diqA18 PRO 107 HG2 0.00 0.07 -0.09 -0.04 2.03 1.97 2diqA18 PRO 107 HG3 0.00 0.05 0.02 -0.04 2.03 2.06 2diqA18 PRO 107 HD2 0.00 0.07 0.10 -0.04 3.68 3.81 2diqA18 PRO 107 HD3 0.00 0.15 0.10 -0.04 3.65 3.86 2diqA18 SER 108 H 0.00 0.08 0.13 -0.55 8.46 8.12 2diqA18 SER 108 HA 0.00 0.04 0.41 -0.75 4.49 4.19 2diqA18 SER 108 HB2 0.00 -0.02 0.18 -0.04 3.95 4.07 2diqA18 SER 108 HB3 0.00 0.03 0.04 -0.04 3.93 3.96 2diqA18 SER 109 H 0.00 0.26 0.31 -0.55 8.46 8.49 2diqA18 SER 109 HA 0.00 0.09 0.56 -0.75 4.49 4.39 2diqA18 SER 109 HB2 0.00 -0.13 0.08 -0.04 3.95 3.85 2diqA18 SER 109 HB3 0.00 0.11 -0.21 -0.04 3.93 3.79 2diqA18 GLY 110 H 0.00 0.14 0.05 -0.55 8.43 8.08 2diqA18 GLY 110 HA2 0.00 0.27 0.79 -0.51 4.01 4.56 2diqA18 GLY 110 HA3 0.00 0.05 0.17 -0.51 4.01 3.72