============================================================================= 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 2 1.040 69.848 167.127 31.589 -99.200 -91.000 TRP6 2 1.020 70.885 169.035 32.530 -99.200 -91.000 HIS 7 0.900 60.176 176.198 40.037 -99.200 -91.000 HIS 9 0.900 63.442 178.926 46.033 -99.200 -91.000 PHE 20 1.000 65.916 195.148 50.466 -99.200 -91.000 PHE 26 1.000 66.353 182.165 37.419 -99.200 -91.000 TYR 45 0.840 64.518 184.595 32.607 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1q86T1 SER 1 HA 0.02 -0.12 0.21 -0.75 4.49 3.85 1q86T1 SER 1 HB2 -0.07 -0.03 0.03 -0.04 3.95 3.85 1q86T1 SER 1 HB3 -0.07 -0.02 0.02 -0.04 3.93 3.83 1q86T1 TRP 2 H 0.10 0.03 0.07 -0.55 7.97 7.63 1q86T1 TRP 2 HA 0.00 0.12 0.56 -0.75 4.62 4.55 1q86T1 TRP 2 HB2 0.00 0.06 0.04 -0.04 3.23 3.30 1q86T1 TRP 2 HB3 0.00 0.00 0.07 -0.04 3.23 3.27 1q86T1 TRP 2 HD1 0.00 0.03 0.05 -0.04 7.22 7.26 1q86T1 TRP 2 HE1 -0.00 0.02 -0.02 -0.04 10.20 10.16 1q86T1 TRP 2 HE3 -0.00 0.41 -0.43 -0.04 7.59 7.52 1q86T1 TRP 2 HZ2 -0.00 0.05 -0.11 -0.04 7.44 7.33 1q86T1 TRP 2 HZ3 -0.01 -0.02 -0.13 -0.04 7.13 6.93 1q86T1 TRP 2 HH2 -0.01 -0.03 -0.31 -0.04 7.19 6.81 1q86T1 ASP 3 H 0.23 0.13 0.16 -0.55 8.40 8.37 1q86T1 ASP 3 HA -0.06 0.12 0.69 -0.75 4.63 4.63 1q86T1 ASP 3 HB2 0.10 0.05 0.05 -0.04 2.71 2.87 1q86T1 ASP 3 HB3 0.04 -0.04 0.08 -0.04 2.70 2.74 1q86T1 VAL 4 H -0.00 0.13 0.12 -0.55 8.24 7.94 1q86T1 VAL 4 HA 0.40 0.05 0.47 -0.75 4.13 4.30 1q86T1 VAL 4 HB 0.00 -0.01 0.10 -0.04 2.12 2.17 1q86T1 VAL 4 HG13 0.08 0.02 -0.27 -0.04 0.97 0.75 1q86T1 VAL 4 HG23 -0.07 0.01 -0.00 -0.04 0.95 0.85 1q86T1 ILE 5 H 0.04 0.10 0.01 -0.55 8.25 7.85 1q86T1 ILE 5 HA 0.03 0.11 0.78 -0.75 4.18 4.35 1q86T1 ILE 5 HB 0.02 0.03 0.02 -0.04 1.89 1.92 1q86T1 ILE 5 HG12 -0.23 0.02 -0.14 -0.04 1.49 1.09 1q86T1 ILE 5 HG13 -0.07 -0.13 -0.13 -0.04 1.21 0.83 1q86T1 ILE 5 HG23 0.08 0.01 -0.26 -0.04 0.93 0.73 1q86T1 ILE 5 HD13 -0.18 0.02 -0.21 -0.04 0.88 0.48 1q86T1 LYS 6 H 0.04 0.60 0.41 -0.55 8.42 8.92 1q86T1 LYS 6 HA 0.11 0.14 0.77 -0.75 4.32 4.59 1q86T1 LYS 6 HB2 -0.07 0.21 0.10 -0.04 1.87 2.07 1q86T1 LYS 6 HB3 0.15 -0.03 -0.05 -0.04 1.79 1.82 1q86T1 LYS 6 HG2 0.09 0.02 -0.10 -0.04 1.46 1.43 1q86T1 LYS 6 HG3 0.06 -0.07 -0.22 -0.04 1.46 1.19 1q86T1 LYS 6 HD2 0.02 -0.02 -0.25 -0.04 1.69 1.39 1q86T1 LYS 6 HD3 0.09 0.01 -0.10 -0.04 1.68 1.64 1q86T1 LYS 6 HE2 0.04 0.02 -0.07 -0.04 2.99 2.94 1q86T1 LYS 6 HE3 0.00 -0.09 -0.18 -0.04 2.99 2.69 1q86T1 HIS 7 H -0.02 0.28 0.29 -0.55 8.41 8.41 1q86T1 HIS 7 HA 0.17 0.10 0.31 -0.75 4.63 4.45 1q86T1 HIS 7 HB2 0.08 0.04 0.15 -0.04 3.26 3.49 1q86T1 HIS 7 HB3 0.08 0.32 0.17 -0.04 3.20 3.72 1q86T1 HIS 7 HD2 0.06 0.04 -0.24 -0.04 6.97 6.78 1q86T1 HIS 7 HE1 -0.01 -0.05 -0.14 -0.04 7.75 7.51 1q86T1 PRO 8 HA -0.08 0.09 0.67 -0.51 4.44 4.60 1q86T1 PRO 8 HB2 0.04 -0.01 0.08 -0.04 2.28 2.35 1q86T1 PRO 8 HB3 -0.12 0.07 0.04 -0.04 2.02 1.97 1q86T1 PRO 8 HG2 0.15 0.08 0.07 -0.04 2.03 2.29 1q86T1 PRO 8 HG3 0.28 0.05 0.01 -0.04 2.03 2.33 1q86T1 PRO 8 HD2 0.20 0.12 0.22 -0.04 3.68 4.18 1q86T1 PRO 8 HD3 0.27 0.14 0.18 -0.04 3.65 4.20 1q86T1 HIS 9 H -0.04 0.44 0.24 -0.55 8.41 8.51 1q86T1 HIS 9 HA 0.07 0.09 0.53 -0.75 4.63 4.57 1q86T1 HIS 9 HB2 -0.06 -0.02 -0.23 -0.04 3.26 2.92 1q86T1 HIS 9 HB3 -0.08 -0.04 -0.11 -0.04 3.20 2.92 1q86T1 HIS 9 HD2 0.01 0.02 -0.12 -0.04 6.97 6.84 1q86T1 HIS 9 HE1 -0.01 -0.07 -0.16 -0.04 7.75 7.46 1q86T1 VAL 10 H -0.10 0.32 0.12 -0.55 8.24 8.04 1q86T1 VAL 10 HA -0.04 0.09 0.86 -0.75 4.13 4.29 1q86T1 VAL 10 HB -0.04 0.04 -0.06 -0.04 2.12 2.02 1q86T1 VAL 10 HG13 -0.04 0.07 0.11 -0.04 0.97 1.07 1q86T1 VAL 10 HG23 -0.05 -0.01 -0.16 -0.04 0.95 0.69 1q86T1 THR 11 H -0.01 0.24 0.21 -0.55 8.28 8.17 1q86T1 THR 11 HA -0.04 0.25 0.63 -0.75 4.39 4.47 1q86T1 THR 11 HB 0.01 -0.04 0.12 -0.04 4.32 4.37 1q86T1 THR 11 HG23 -0.11 0.04 -0.32 -0.04 1.22 0.79 1q86T1 GLU 12 H -0.02 0.25 0.15 -0.55 8.60 8.43 1q86T1 GLU 12 HA -0.05 0.13 0.39 -0.75 4.29 4.00 1q86T1 GLU 12 HB2 -0.02 -0.01 0.09 -0.04 2.09 2.11 1q86T1 GLU 12 HB3 -0.03 0.08 0.09 -0.04 1.99 2.08 1q86T1 GLU 12 HG2 -0.02 0.09 0.06 -0.04 2.34 2.43 1q86T1 GLU 12 HG3 -0.02 -0.00 0.13 -0.04 2.34 2.40 1q86T1 LYS 13 H -0.01 0.12 -0.11 -0.55 8.42 7.87 1q86T1 LYS 13 HA -0.04 0.10 0.41 -0.75 4.32 4.04 1q86T1 LYS 13 HB2 -0.00 0.04 0.06 -0.04 1.87 1.92 1q86T1 LYS 13 HB3 0.01 -0.01 -0.02 -0.04 1.79 1.73 1q86T1 LYS 13 HG2 -0.02 0.02 -0.22 -0.04 1.46 1.19 1q86T1 LYS 13 HG3 -0.02 0.00 0.04 -0.04 1.46 1.45 1q86T1 LYS 13 HD2 -0.00 0.01 -0.02 -0.04 1.69 1.63 1q86T1 LYS 13 HD3 -0.01 0.00 -0.07 -0.04 1.68 1.56 1q86T1 LYS 13 HE2 -0.02 0.00 -0.07 -0.04 2.99 2.87 1q86T1 LYS 13 HE3 -0.01 0.01 -0.03 -0.04 2.99 2.92 1q86T1 ALA 14 H 0.00 0.07 -0.40 -0.55 8.40 7.52 1q86T1 ALA 14 HA -0.03 0.07 0.47 -0.75 4.34 4.09 1q86T1 ALA 14 HB3 0.03 -0.05 0.18 -0.04 1.41 1.53 1q86T1 MET 15 H -0.06 0.45 -0.14 -0.55 8.47 8.18 1q86T1 MET 15 HA -0.09 0.05 0.49 -0.75 4.52 4.21 1q86T1 MET 15 HB2 -0.11 0.18 0.24 -0.04 2.15 2.42 1q86T1 MET 15 HB3 -0.12 -0.02 0.04 -0.04 2.03 1.88 1q86T1 MET 15 HG2 -0.06 0.16 -0.04 -0.04 2.63 2.65 1q86T1 MET 15 HG3 -0.06 -0.01 -0.03 -0.04 2.56 2.42 1q86T1 MET 15 HE3 -0.05 0.01 -0.01 -0.04 2.10 2.01 1q86T1 ASN 16 H -0.15 0.49 0.01 -0.55 8.53 8.34 1q86T1 ASN 16 HA -0.60 0.02 0.36 -0.75 4.76 3.78 1q86T1 ASN 16 HB2 -0.10 0.09 0.15 -0.04 2.88 2.98 1q86T1 ASN 16 HB3 -0.11 0.01 -0.04 -0.04 2.79 2.60 1q86T1 ASN 16 HD21 -0.05 -0.01 -0.04 -0.04 7.03 6.88 1q86T1 ASN 16 HD22 -0.05 -0.05 -0.02 -0.04 7.74 7.58 1q86T1 ASP 17 H -0.08 0.40 -0.30 -0.55 8.40 7.87 1q86T1 ASP 17 HA 0.01 0.02 0.39 -0.75 4.63 4.29 1q86T1 ASP 17 HB2 -0.05 0.13 0.08 -0.04 2.71 2.83 1q86T1 ASP 17 HB3 -0.02 -0.04 -0.09 -0.04 2.70 2.50 1q86T1 MET 18 H -0.08 0.38 -0.22 -0.55 8.47 8.00 1q86T1 MET 18 HA -0.04 0.06 0.58 -0.75 4.52 4.37 1q86T1 MET 18 HB2 -0.08 0.10 0.23 -0.04 2.15 2.36 1q86T1 MET 18 HB3 -0.08 0.06 0.31 -0.04 2.03 2.28 1q86T1 MET 18 HG2 -0.03 -0.09 -0.25 -0.04 2.63 2.22 1q86T1 MET 18 HG3 -0.05 -0.07 -0.14 -0.04 2.56 2.26 1q86T1 MET 18 HE3 -0.05 -0.01 0.00 -0.04 2.10 2.01 1q86T1 ASP 19 H -0.13 0.70 0.13 -0.55 8.40 8.55 1q86T1 ASP 19 HA 0.03 -0.01 0.48 -0.75 4.63 4.37 1q86T1 ASP 19 HB2 -0.43 0.01 0.09 -0.04 2.71 2.33 1q86T1 ASP 19 HB3 0.07 -0.01 0.03 -0.04 2.70 2.75 1q86T1 PHE 20 H 0.00 0.66 -0.04 -0.55 8.34 8.41 1q86T1 PHE 20 HA -0.00 0.17 0.86 -0.75 4.62 4.90 1q86T1 PHE 20 HB2 -0.01 0.16 0.08 -0.04 3.15 3.34 1q86T1 PHE 20 HB3 -0.00 -0.05 0.04 -0.04 3.06 3.01 1q86T1 PHE 20 HD2 -0.00 0.02 -0.36 -0.04 7.28 6.90 1q86T1 PHE 20 HE2 -0.00 -0.01 -0.04 -0.04 7.38 7.29 1q86T1 PHE 20 HZ -0.00 -0.01 -0.02 -0.04 7.32 7.25 1q86T1 GLN 21 H 0.09 0.47 0.02 -0.55 8.47 8.50 1q86T1 GLN 21 HA 0.06 0.25 1.07 -0.75 4.36 4.99 1q86T1 GLN 21 HB2 0.04 -0.00 0.09 -0.04 2.15 2.23 1q86T1 GLN 21 HB3 0.03 -0.04 0.12 -0.04 2.02 2.10 1q86T1 GLN 21 HG2 0.08 0.13 -0.23 -0.04 2.40 2.34 1q86T1 GLN 21 HG3 0.10 -0.06 -0.19 -0.04 2.39 2.19 1q86T1 GLN 21 HE21 0.03 -0.03 -0.04 -0.04 6.97 6.88 1q86T1 GLN 21 HE22 0.04 0.05 -0.04 -0.04 7.69 7.69 1q86T1 ASN 22 H 0.05 0.25 -0.01 -0.55 8.53 8.27 1q86T1 ASN 22 HA 0.02 -0.03 0.46 -0.75 4.76 4.45 1q86T1 ASN 22 HB2 0.03 0.01 -0.17 -0.04 2.88 2.71 1q86T1 ASN 22 HB3 0.02 0.18 0.21 -0.04 2.79 3.16 1q86T1 ASN 22 HD21 0.02 0.14 -0.21 -0.04 7.03 6.93 1q86T1 ASN 22 HD22 0.02 0.22 -0.07 -0.04 7.74 7.87 1q86T1 LYS 23 H -0.01 0.37 -0.06 -0.55 8.42 8.17 1q86T1 LYS 23 HA -0.00 0.23 1.08 -0.75 4.32 4.87 1q86T1 LYS 23 HB2 -0.01 -0.10 -0.20 -0.04 1.87 1.52 1q86T1 LYS 23 HB3 -0.02 -0.05 -0.27 -0.04 1.79 1.40 1q86T1 LYS 23 HG2 0.01 -0.03 -0.30 -0.04 1.46 1.10 1q86T1 LYS 23 HG3 0.01 0.20 -0.38 -0.04 1.46 1.25 1q86T1 LYS 23 HD2 0.00 -0.06 -0.12 -0.04 1.69 1.47 1q86T1 LYS 23 HD3 -0.00 -0.05 -0.22 -0.04 1.68 1.37 1q86T1 LYS 23 HE2 0.01 -0.02 -0.12 -0.04 2.99 2.82 1q86T1 LYS 23 HE3 0.01 0.10 -0.07 -0.04 2.99 2.99 1q86T1 LEU 24 H -0.01 0.90 0.32 -0.55 8.37 9.03 1q86T1 LEU 24 HA -0.19 0.14 0.92 -0.75 4.35 4.46 1q86T1 LEU 24 HB2 0.05 -0.01 0.08 -0.04 1.64 1.71 1q86T1 LEU 24 HB3 -0.49 0.04 -0.06 -0.04 1.64 1.09 1q86T1 LEU 24 HG -0.05 -0.08 -0.32 -0.04 1.64 1.15 1q86T1 LEU 24 HD13 -0.07 0.00 -0.12 -0.04 0.93 0.71 1q86T1 LEU 24 HD23 -0.14 0.04 -0.04 -0.04 0.89 0.71 1q86T1 GLN 25 H -0.27 0.20 0.17 -0.55 8.47 8.03 1q86T1 GLN 25 HA -0.10 0.34 1.12 -0.75 4.36 4.96 1q86T1 GLN 25 HB2 -0.10 0.04 0.22 -0.04 2.15 2.27 1q86T1 GLN 25 HB3 -0.10 -0.01 0.02 -0.04 2.02 1.89 1q86T1 GLN 25 HG2 -0.09 0.02 -0.10 -0.04 2.40 2.19 1q86T1 GLN 25 HG3 -0.08 -0.04 -0.11 -0.04 2.39 2.12 1q86T1 GLN 25 HE21 -0.04 -0.01 -0.20 -0.04 6.97 6.68 1q86T1 GLN 25 HE22 -0.05 0.01 -0.10 -0.04 7.69 7.51 1q86T1 PHE 26 H 0.09 0.70 0.47 -0.55 8.34 9.04 1q86T1 PHE 26 HA 0.00 0.04 1.21 -0.75 4.62 5.11 1q86T1 PHE 26 HB2 -0.02 -0.03 -0.01 -0.04 3.15 3.04 1q86T1 PHE 26 HB3 -0.02 0.03 -0.06 -0.04 3.06 2.98 1q86T1 PHE 26 HD2 -0.01 0.02 -0.19 -0.04 7.28 7.06 1q86T1 PHE 26 HE2 -0.11 0.03 -0.13 -0.04 7.38 7.12 1q86T1 PHE 26 HZ -0.57 0.03 -0.14 -0.04 7.32 6.60 1q86T1 ALA 27 H -0.00 0.74 0.36 -0.55 8.40 8.95 1q86T1 ALA 27 HA -0.01 0.18 0.84 -0.75 4.34 4.60 1q86T1 ALA 27 HB3 -0.41 -0.02 0.09 -0.04 1.41 1.04 1q86T1 VAL 28 H 0.01 0.76 0.31 -0.55 8.24 8.78 1q86T1 VAL 28 HA 0.04 0.12 1.17 -0.75 4.13 4.70 1q86T1 VAL 28 HB 0.06 0.14 0.11 -0.04 2.12 2.40 1q86T1 VAL 28 HG13 0.05 -0.03 -0.27 -0.04 0.97 0.68 1q86T1 VAL 28 HG23 0.02 0.04 -0.32 -0.04 0.95 0.65 1q86T1 ASP 29 H 0.10 0.54 0.26 -0.55 8.40 8.76 1q86T1 ASP 29 HA -0.08 0.04 0.52 -0.75 4.63 4.35 1q86T1 ASP 29 HB2 0.15 0.27 0.17 -0.04 2.71 3.26 1q86T1 ASP 29 HB3 -0.10 -0.09 0.11 -0.04 2.70 2.58 1q86T1 ASP 30 H -0.16 0.19 0.24 -0.55 8.40 8.12 1q86T1 ASP 30 HA -0.08 0.12 0.39 -0.75 4.63 4.31 1q86T1 ASP 30 HB2 -0.09 0.02 0.10 -0.04 2.71 2.70 1q86T1 ASP 30 HB3 -0.07 -0.02 0.11 -0.04 2.70 2.68 1q86T1 ARG 31 H -0.52 0.05 -0.44 -0.55 8.46 7.00 1q86T1 ARG 31 HA -0.14 0.19 0.67 -0.75 4.34 4.30 1q86T1 ARG 31 HB2 -0.85 0.01 -0.08 -0.04 1.90 0.94 1q86T1 ARG 31 HB3 -0.17 0.02 0.09 -0.04 1.80 1.69 1q86T1 ARG 31 HG2 -0.33 0.04 -0.09 -0.04 1.67 1.24 1q86T1 ARG 31 HG3 -0.79 -0.07 -0.03 -0.04 1.67 0.74 1q86T1 ARG 31 HD2 -0.76 0.00 -0.03 -0.04 3.22 2.40 1q86T1 ARG 31 HD3 -0.24 0.02 -0.02 -0.04 3.22 2.95 1q86T1 ALA 32 H -0.09 0.39 -0.27 -0.55 8.40 7.89 1q86T1 ALA 32 HA 0.32 -0.02 0.55 -0.75 4.34 4.44 1q86T1 ALA 32 HB3 0.25 0.03 0.01 -0.04 1.41 1.66 1q86T1 SER 33 H 0.12 0.07 0.16 -0.55 8.46 8.26 1q86T1 SER 33 HA 0.04 0.21 0.43 -0.75 4.49 4.41 1q86T1 SER 33 HB2 0.03 -0.02 0.17 -0.04 3.95 4.08 1q86T1 SER 33 HB3 0.05 0.17 0.12 -0.04 3.93 4.24 1q86T1 LYS 34 H 0.02 0.21 0.13 -0.55 8.42 8.23 1q86T1 LYS 34 HA 0.02 0.13 0.33 -0.75 4.32 4.05 1q86T1 LYS 34 HB2 0.01 -0.03 0.14 -0.04 1.87 1.96 1q86T1 LYS 34 HB3 0.01 0.06 -0.02 -0.04 1.79 1.80 1q86T1 LYS 34 HG2 0.01 -0.00 -0.16 -0.04 1.46 1.27 1q86T1 LYS 34 HG3 0.01 -0.03 0.01 -0.04 1.46 1.42 1q86T1 LYS 34 HD2 0.01 -0.03 0.07 -0.04 1.69 1.69 1q86T1 LYS 34 HD3 0.01 0.17 0.11 -0.04 1.68 1.93 1q86T1 LYS 34 HE2 0.01 -0.09 0.16 -0.04 2.99 3.03 1q86T1 LYS 34 HE3 0.00 -0.03 0.06 -0.04 2.99 2.98 1q86T1 GLY 35 H 0.02 0.10 -0.11 -0.55 8.43 7.89 1q86T1 GLY 35 HA2 0.01 0.13 0.36 -0.51 4.01 4.00 1q86T1 GLY 35 HA3 0.01 0.10 0.26 -0.51 4.01 3.87 1q86T1 GLU 36 H 0.03 0.06 -0.31 -0.55 8.60 7.83 1q86T1 GLU 36 HA -0.00 0.06 0.39 -0.75 4.29 3.98 1q86T1 GLU 36 HB2 0.08 0.09 0.02 -0.04 2.09 2.24 1q86T1 GLU 36 HB3 0.03 0.05 0.02 -0.04 1.99 2.04 1q86T1 GLU 36 HG2 0.02 0.07 0.01 -0.04 2.34 2.39 1q86T1 GLU 36 HG3 0.05 -0.13 0.06 -0.04 2.34 2.27 1q86T1 VAL 37 H 0.03 0.41 -0.42 -0.55 8.24 7.70 1q86T1 VAL 37 HA -0.01 -0.00 0.26 -0.75 4.13 3.62 1q86T1 VAL 37 HB 0.01 0.15 0.01 -0.04 2.12 2.24 1q86T1 VAL 37 HG13 -0.02 -0.02 -0.21 -0.04 0.97 0.68 1q86T1 VAL 37 HG23 0.04 0.11 -0.17 -0.04 0.95 0.88 1q86T1 ALA 38 H 0.00 0.40 -0.34 -0.55 8.40 7.91 1q86T1 ALA 38 HA -0.01 -0.00 0.29 -0.75 4.34 3.86 1q86T1 ALA 38 HB3 0.00 0.05 0.08 -0.04 1.41 1.50 1q86T1 ASP 39 H -0.01 0.56 0.02 -0.55 8.40 8.42 1q86T1 ASP 39 HA -0.01 0.01 0.37 -0.75 4.63 4.25 1q86T1 ASP 39 HB2 -0.02 -0.01 0.18 -0.04 2.71 2.82 1q86T1 ASP 39 HB3 -0.02 0.00 0.03 -0.04 2.70 2.67 1q86T1 ALA 40 H -0.03 0.43 -0.05 -0.55 8.40 8.21 1q86T1 ALA 40 HA -0.03 -0.02 0.30 -0.75 4.34 3.83 1q86T1 ALA 40 HB3 -0.05 0.00 0.05 -0.04 1.41 1.37 1q86T1 VAL 41 H -0.07 0.49 -0.46 -0.55 8.24 7.66 1q86T1 VAL 41 HA -0.04 -0.02 0.35 -0.75 4.13 3.67 1q86T1 VAL 41 HB -0.06 0.18 0.12 -0.04 2.12 2.32 1q86T1 VAL 41 HG13 -0.10 -0.04 -0.23 -0.04 0.97 0.56 1q86T1 VAL 41 HG23 -0.39 0.04 -0.02 -0.04 0.95 0.54 1q86T1 GLU 42 H 0.01 0.61 0.06 -0.55 8.60 8.73 1q86T1 GLU 42 HA 0.06 -0.10 0.42 -0.75 4.29 3.92 1q86T1 GLU 42 HB2 0.01 0.06 0.22 -0.04 2.09 2.33 1q86T1 GLU 42 HB3 0.02 0.05 0.11 -0.04 1.99 2.14 1q86T1 GLU 42 HG2 0.02 -0.15 -0.08 -0.04 2.34 2.09 1q86T1 GLU 42 HG3 0.01 0.31 0.08 -0.04 2.34 2.70 1q86T1 GLU 43 H 0.01 0.54 -0.04 -0.55 8.60 8.56 1q86T1 GLU 43 HA -0.00 0.02 0.35 -0.75 4.29 3.90 1q86T1 GLU 43 HB2 -0.02 0.07 0.00 -0.04 2.09 2.10 1q86T1 GLU 43 HB3 -0.02 -0.01 0.02 -0.04 1.99 1.93 1q86T1 GLU 43 HG2 -0.01 -0.01 0.00 -0.04 2.34 2.27 1q86T1 GLU 43 HG3 -0.01 0.09 -0.02 -0.04 2.34 2.36 1q86T1 GLN 44 H 0.04 0.40 -0.39 -0.55 8.47 7.97 1q86T1 GLN 44 HA -0.13 0.09 0.61 -0.75 4.36 4.17 1q86T1 GLN 44 HB2 0.07 0.10 0.13 -0.04 2.15 2.40 1q86T1 GLN 44 HB3 -0.53 -0.04 -0.04 -0.04 2.02 1.37 1q86T1 GLN 44 HG2 -0.05 0.00 0.00 -0.04 2.40 2.31 1q86T1 GLN 44 HG3 -0.05 -0.10 -0.02 -0.04 2.39 2.18 1q86T1 GLN 44 HE21 -0.08 -0.00 0.00 -0.04 6.97 6.85 1q86T1 GLN 44 HE22 -0.07 -0.03 -0.02 -0.04 7.69 7.53 1q86T1 TYR 45 H 0.21 0.34 -0.08 -0.55 8.29 8.22 1q86T1 TYR 45 HA 0.02 0.24 0.98 -0.75 4.56 5.04 1q86T1 TYR 45 HB2 0.04 -0.02 -0.05 -0.04 3.06 2.99 1q86T1 TYR 45 HB3 0.05 -0.04 0.03 -0.04 2.98 2.98 1q86T1 TYR 45 HD2 0.02 0.20 -0.01 -0.04 7.15 7.32 1q86T1 TYR 45 HE2 0.00 -0.03 -0.10 -0.04 6.85 6.69 1q86T1 ASP 46 H 0.08 0.65 0.08 -0.55 8.40 8.65 1q86T1 ASP 46 HA 0.04 0.02 0.37 -0.75 4.63 4.31 1q86T1 ASP 46 HB2 0.02 0.01 -0.16 -0.04 2.71 2.54 1q86T1 ASP 46 HB3 0.04 0.17 0.23 -0.04 2.70 3.10 1q86T1 VAL 47 H 0.06 0.19 0.16 -0.55 8.24 8.10 1q86T1 VAL 47 HA 0.04 0.19 0.65 -0.75 4.13 4.25 1q86T1 VAL 47 HB 0.04 -0.19 0.04 -0.04 2.12 1.97 1q86T1 VAL 47 HG13 0.08 0.05 -0.35 -0.04 0.97 0.71 1q86T1 VAL 47 HG23 0.06 -0.01 -0.32 -0.04 0.95 0.64 1q86T1 THR 48 H 0.03 0.15 0.10 -0.55 8.28 8.01 1q86T1 THR 48 HA 0.02 0.23 0.97 -0.75 4.39 4.85 1q86T1 THR 48 HB 0.02 -0.15 0.21 -0.04 4.32 4.35 1q86T1 THR 48 HG23 0.01 0.02 -0.14 -0.04 1.22 1.08 1q86T1 VAL 49 H 0.02 0.21 0.03 -0.55 8.24 7.94 1q86T1 VAL 49 HA 0.02 0.12 0.61 -0.75 4.13 4.13 1q86T1 VAL 49 HB 0.01 -0.02 0.09 -0.04 2.12 2.16 1q86T1 VAL 49 HG13 0.01 0.00 -0.31 -0.04 0.97 0.63 1q86T1 VAL 49 HG23 0.01 0.02 -0.11 -0.04 0.95 0.83 1q86T1 GLU 50 H 0.02 0.56 0.40 -0.55 8.60 9.03 1q86T1 GLU 50 HA 0.01 0.05 0.53 -0.75 4.29 4.12 1q86T1 GLU 50 HB2 0.01 0.14 0.00 -0.04 2.09 2.21 1q86T1 GLU 50 HB3 0.01 -0.04 -0.04 -0.04 1.99 1.88 1q86T1 GLU 50 HG2 0.01 -0.01 -0.20 -0.04 2.34 2.11 1q86T1 GLU 50 HG3 0.01 0.00 -0.08 -0.04 2.34 2.23 1q86T1 GLN 51 H 0.02 0.34 0.25 -0.55 8.47 8.53 1q86T1 GLN 51 HA 0.01 0.16 0.74 -0.75 4.36 4.52 1q86T1 GLN 51 HB2 0.01 0.08 -0.20 -0.04 2.15 2.00 1q86T1 GLN 51 HB3 0.01 -0.02 -0.00 -0.04 2.02 1.97 1q86T1 GLN 51 HG2 0.01 -0.00 -0.19 -0.04 2.40 2.18 1q86T1 GLN 51 HG3 0.01 0.00 0.08 -0.04 2.39 2.44 1q86T1 GLN 51 HE21 0.01 -0.00 -0.03 -0.04 6.97 6.90 1q86T1 GLN 51 HE22 0.01 0.03 -0.02 -0.04 7.69 7.67 1q86T1 VAL 52 H 0.01 0.23 0.14 -0.55 8.24 8.07 1q86T1 VAL 52 HA 0.02 0.29 0.95 -0.75 4.13 4.65 1q86T1 VAL 52 HB 0.01 -0.07 0.02 -0.04 2.12 2.04 1q86T1 VAL 52 HG13 0.02 -0.01 -0.27 -0.04 0.97 0.67 1q86T1 VAL 52 HG23 0.02 0.00 -0.32 -0.04 0.95 0.61 1q86T1 ASN 53 H 0.02 0.50 0.23 -0.55 8.53 8.73 1q86T1 ASN 53 HA 0.00 0.15 0.96 -0.75 4.76 5.12 1q86T1 ASN 53 HB2 -0.00 0.01 0.15 -0.04 2.88 2.99 1q86T1 ASN 53 HB3 -0.00 0.05 0.03 -0.04 2.79 2.82 1q86T1 ASN 53 HD21 0.01 0.02 -0.16 -0.04 7.03 6.85 1q86T1 ASN 53 HD22 0.01 -0.04 -0.33 -0.04 7.74 7.34 1q86T1 THR 54 H -0.00 0.19 0.20 -0.55 8.28 8.12 1q86T1 THR 54 HA -0.00 0.41 1.24 -0.75 4.39 5.28 1q86T1 THR 54 HB -0.00 0.01 -0.01 -0.04 4.32 4.27 1q86T1 THR 54 HG23 0.01 -0.00 -0.27 -0.04 1.22 0.92 1q86T1 GLN 55 H -0.02 0.46 0.29 -0.55 8.47 8.66 1q86T1 GLN 55 HA -0.02 0.10 0.70 -0.75 4.36 4.39 1q86T1 GLN 55 HB2 -0.03 0.09 -0.17 -0.04 2.15 2.00 1q86T1 GLN 55 HB3 -0.04 -0.04 0.04 -0.04 2.02 1.94 1q86T1 GLN 55 HG2 -0.02 0.03 -0.43 -0.04 2.40 1.94 1q86T1 GLN 55 HG3 -0.02 0.04 -0.04 -0.04 2.39 2.33 1q86T1 GLN 55 HE21 -0.03 -0.02 -0.07 -0.04 6.97 6.80 1q86T1 GLN 55 HE22 -0.02 0.02 -0.19 -0.04 7.69 7.46 1q86T1 ASN 56 H -0.02 0.20 0.11 -0.55 8.53 8.27 1q86T1 ASN 56 HA -0.02 0.08 0.73 -0.75 4.76 4.79 1q86T1 ASN 56 HB2 -0.02 -0.02 0.19 -0.04 2.88 2.99 1q86T1 ASN 56 HB3 -0.02 0.08 0.01 -0.04 2.79 2.82 1q86T1 ASN 56 HD21 -0.02 0.06 -0.02 -0.04 7.03 7.01 1q86T1 ASN 56 HD22 -0.02 -0.02 0.02 -0.04 7.74 7.68 1q86T1 THR 57 H -0.02 0.56 0.38 -0.55 8.28 8.65 1q86T1 THR 57 HA -0.01 0.10 0.44 -0.75 4.39 4.16 1q86T1 THR 57 HB 0.00 0.13 0.15 -0.04 4.32 4.57 1q86T1 THR 57 HG23 0.02 -0.08 -0.03 -0.04 1.22 1.09 1q86T1 MET 58 H 0.00 0.18 0.14 -0.55 8.47 8.24 1q86T1 MET 58 HA -0.00 0.17 0.54 -0.75 4.52 4.47 1q86T1 MET 58 HB2 0.00 -0.03 0.12 -0.04 2.15 2.21 1q86T1 MET 58 HB3 0.00 0.04 0.21 -0.04 2.03 2.24 1q86T1 MET 58 HG2 -0.00 -0.00 0.05 -0.04 2.63 2.64 1q86T1 MET 58 HG3 -0.00 0.01 0.06 -0.04 2.56 2.59 1q86T1 MET 58 HE3 -0.00 0.00 0.05 -0.04 2.10 2.11 1q86T1 ASP 59 H 0.01 -0.02 -0.93 -0.55 8.40 6.91 1q86T1 ASP 59 HA 0.02 0.24 0.77 -0.75 4.63 4.90 1q86T1 ASP 59 HB2 0.04 -0.07 -0.02 -0.04 2.71 2.61 1q86T1 ASP 59 HB3 0.04 0.05 0.07 -0.04 2.70 2.82 1q86T1 GLY 60 H -0.00 0.40 -0.10 -0.55 8.43 8.18 1q86T1 GLY 60 HA2 -0.01 0.05 0.31 -0.51 4.01 3.84 1q86T1 GLY 60 HA3 -0.01 0.15 0.60 -0.51 4.01 4.24 1q86T1 GLU 61 H 0.01 -0.05 -0.32 -0.55 8.60 7.69 1q86T1 GLU 61 HA -0.02 0.21 0.96 -0.75 4.29 4.68 1q86T1 GLU 61 HB2 0.03 -0.05 -0.09 -0.04 2.09 1.93 1q86T1 GLU 61 HB3 0.00 0.07 0.08 -0.04 1.99 2.10 1q86T1 GLU 61 HG2 0.01 0.06 -0.23 -0.04 2.34 2.15 1q86T1 GLU 61 HG3 0.03 0.05 -0.25 -0.04 2.34 2.13 1q86T1 LYS 62 H -0.02 0.38 0.24 -0.55 8.42 8.46 1q86T1 LYS 62 HA -0.02 0.14 1.08 -0.75 4.32 4.76 1q86T1 LYS 62 HB2 -0.03 -0.03 -0.00 -0.04 1.87 1.76 1q86T1 LYS 62 HB3 -0.02 0.14 -0.13 -0.04 1.79 1.73 1q86T1 LYS 62 HG2 -0.01 -0.01 -0.39 -0.04 1.46 1.01 1q86T1 LYS 62 HG3 -0.02 -0.07 -0.15 -0.04 1.46 1.18 1q86T1 LYS 62 HD2 -0.01 0.11 -0.17 -0.04 1.69 1.58 1q86T1 LYS 62 HD3 0.00 -0.07 -0.16 -0.04 1.68 1.40 1q86T1 LYS 62 HE2 -0.02 -0.11 -0.12 -0.04 2.99 2.70 1q86T1 LYS 62 HE3 -0.04 0.00 -0.00 -0.04 2.99 2.91 1q86T1 LYS 63 H -0.03 0.75 0.46 -0.55 8.42 9.04 1q86T1 LYS 63 HA -0.03 0.34 1.20 -0.75 4.32 5.07 1q86T1 LYS 63 HB2 -0.13 -0.04 0.00 -0.04 1.87 1.66 1q86T1 LYS 63 HB3 -0.10 -0.02 0.15 -0.04 1.79 1.78 1q86T1 LYS 63 HG2 -0.14 -0.04 -0.30 -0.04 1.46 0.94 1q86T1 LYS 63 HG3 -0.20 0.12 0.02 -0.04 1.46 1.36 1q86T1 LYS 63 HD2 -0.62 -0.02 -0.12 -0.04 1.69 0.89 1q86T1 LYS 63 HD3 -0.79 -0.02 -0.09 -0.04 1.68 0.74 1q86T1 LYS 63 HE2 -0.17 -0.01 -0.08 -0.04 2.99 2.69 1q86T1 LYS 63 HE3 -0.17 0.01 -0.13 -0.04 2.99 2.66 1q86T1 ALA 64 H 0.03 0.62 0.38 -0.55 8.40 8.89 1q86T1 ALA 64 HA 0.01 0.39 1.16 -0.75 4.34 5.15 1q86T1 ALA 64 HB3 0.08 -0.02 -0.06 -0.04 1.41 1.37 1q86T1 VAL 65 H 0.01 0.74 0.29 -0.55 8.24 8.73 1q86T1 VAL 65 HA -0.01 0.11 0.76 -0.75 4.13 4.23 1q86T1 VAL 65 HB -0.01 -0.05 0.19 -0.04 2.12 2.21 1q86T1 VAL 65 HG13 -0.02 0.01 -0.18 -0.04 0.97 0.74 1q86T1 VAL 65 HG23 -0.05 0.01 -0.13 -0.04 0.95 0.74 1q86T1 VAL 66 H 0.08 0.78 0.23 -0.55 8.24 8.78 1q86T1 VAL 66 HA 0.05 0.25 1.04 -0.75 4.13 4.71 1q86T1 VAL 66 HB 0.21 0.03 0.13 -0.04 2.12 2.45 1q86T1 VAL 66 HG13 0.05 0.00 -0.18 -0.04 0.97 0.79 1q86T1 VAL 66 HG23 0.12 -0.01 -0.17 -0.04 0.95 0.85 1q86T1 ARG 67 H 0.03 0.70 0.39 -0.55 8.46 9.02 1q86T1 ARG 67 HA 0.02 0.21 1.08 -0.75 4.34 4.90 1q86T1 ARG 67 HB2 0.01 -0.04 0.01 -0.04 1.90 1.84 1q86T1 ARG 67 HB3 0.01 -0.20 0.19 -0.04 1.80 1.77 1q86T1 ARG 67 HG2 0.01 0.22 -0.02 -0.04 1.67 1.84 1q86T1 ARG 67 HG3 0.01 0.19 0.01 -0.04 1.67 1.84 1q86T1 ARG 67 HD2 0.01 0.08 0.02 -0.04 3.22 3.29 1q86T1 ARG 67 HD3 0.01 -0.08 -0.02 -0.04 3.22 3.09 1q86T1 LEU 68 H 0.02 0.64 0.37 -0.55 8.37 8.85 1q86T1 LEU 68 HA 0.02 0.10 0.82 -0.75 4.35 4.53 1q86T1 LEU 68 HB2 0.02 0.10 -0.00 -0.04 1.64 1.71 1q86T1 LEU 68 HB3 0.02 -0.09 0.07 -0.04 1.64 1.60 1q86T1 LEU 68 HG 0.02 0.03 -0.11 -0.04 1.64 1.54 1q86T1 LEU 68 HD13 0.01 -0.03 -0.22 -0.04 0.93 0.65 1q86T1 LEU 68 HD23 0.03 -0.02 -0.29 -0.04 0.89 0.57 1q86T1 SER 69 H 0.02 0.26 0.34 -0.55 8.46 8.53 1q86T1 SER 69 HA 0.01 0.14 0.64 -0.75 4.49 4.53 1q86T1 SER 69 HB2 0.01 -0.02 0.16 -0.04 3.95 4.06 1q86T1 SER 69 HB3 0.01 0.09 0.12 -0.04 3.93 4.12 1q86T1 GLU 70 H 0.01 0.14 0.20 -0.55 8.60 8.41 1q86T1 GLU 70 HA 0.01 0.15 0.36 -0.75 4.29 4.05 1q86T1 GLU 70 HB2 0.01 -0.06 0.09 -0.04 2.09 2.09 1q86T1 GLU 70 HB3 0.01 0.04 0.07 -0.04 1.99 2.07 1q86T1 GLU 70 HG2 0.01 0.06 0.08 -0.04 2.34 2.45 1q86T1 GLU 70 HG3 0.01 -0.03 0.13 -0.04 2.34 2.42 1q86T1 ASP 71 H 0.01 -0.16 -0.76 -0.55 8.40 6.95 1q86T1 ASP 71 HA 0.01 0.08 0.45 -0.75 4.63 4.42 1q86T1 ASP 71 HB2 0.01 -0.07 0.04 -0.04 2.71 2.66 1q86T1 ASP 71 HB3 0.02 -0.05 0.01 -0.04 2.70 2.64 1q86T1 ASP 72 H 0.02 0.29 0.00 -0.55 8.40 8.16 1q86T1 ASP 72 HA 0.02 0.17 0.75 -0.75 4.63 4.82 1q86T1 ASP 72 HB2 0.02 -0.02 0.04 -0.04 2.71 2.71 1q86T1 ASP 72 HB3 0.03 0.01 0.05 -0.04 2.70 2.75 1q86T1 ASP 73 H 0.03 0.20 0.11 -0.55 8.40 8.18 1q86T1 ASP 73 HA 0.02 0.23 0.94 -0.75 4.63 5.07 1q86T1 ASP 73 HB2 0.02 0.17 -0.09 -0.04 2.71 2.76 1q86T1 ASP 73 HB3 0.02 -0.02 0.13 -0.04 2.70 2.79 1q86T1 ALA 74 H 0.01 0.29 0.08 -0.55 8.40 8.23 1q86T1 ALA 74 HA -0.01 0.06 0.31 -0.75 4.34 3.95 1q86T1 ALA 74 HB3 -0.02 0.07 -0.04 -0.04 1.41 1.39 1q86T1 GLN 75 H 0.01 0.20 -0.06 -0.55 8.47 8.07 1q86T1 GLN 75 HA -0.01 0.04 0.29 -0.75 4.36 3.92 1q86T1 GLN 75 HB2 0.02 -0.02 0.01 -0.04 2.15 2.11 1q86T1 GLN 75 HB3 0.01 0.04 -0.02 -0.04 2.02 2.01 1q86T1 GLN 75 HG2 -0.00 -0.03 -0.03 -0.04 2.40 2.30 1q86T1 GLN 75 HG3 0.01 0.05 -0.01 -0.04 2.39 2.40 1q86T1 GLN 75 HE21 0.05 0.03 0.04 -0.04 6.97 7.05 1q86T1 GLN 75 HE22 0.02 -0.06 0.03 -0.04 7.69 7.65 1q86T1 GLU 76 H 0.02 0.07 -0.52 -0.55 8.60 7.62 1q86T1 GLU 76 HA 0.02 0.08 0.49 -0.75 4.29 4.13 1q86T1 GLU 76 HB2 0.03 0.08 0.11 -0.04 2.09 2.27 1q86T1 GLU 76 HB3 0.03 0.04 -0.01 -0.04 1.99 2.01 1q86T1 GLU 76 HG2 0.02 0.01 -0.04 -0.04 2.34 2.29 1q86T1 GLU 76 HG3 0.02 -0.09 -0.02 -0.04 2.34 2.21 1q86T1 VAL 77 H 0.03 0.44 0.09 -0.55 8.24 8.25 1q86T1 VAL 77 HA 0.09 0.07 0.38 -0.75 4.13 3.92 1q86T1 VAL 77 HB 0.01 -0.03 0.10 -0.04 2.12 2.16 1q86T1 VAL 77 HG13 0.13 0.01 -0.11 -0.04 0.97 0.96 1q86T1 VAL 77 HG23 0.05 0.08 -0.00 -0.04 0.95 1.04 1q86T1 ALA 78 H 0.01 0.54 -0.14 -0.55 8.40 8.27 1q86T1 ALA 78 HA 0.05 0.01 0.38 -0.75 4.34 4.03 1q86T1 ALA 78 HB3 -0.03 -0.01 0.01 -0.04 1.41 1.34 1q86T1 SER 79 H 0.02 0.37 -0.22 -0.55 8.46 8.09 1q86T1 SER 79 HA 0.02 -0.02 0.31 -0.75 4.49 4.04 1q86T1 SER 79 HB2 0.01 -0.10 0.12 -0.04 3.95 3.94 1q86T1 SER 79 HB3 0.01 0.17 0.22 -0.04 3.93 4.29 1q86T1 ARG 80 H 0.06 0.35 -0.53 -0.55 8.46 7.79 1q86T1 ARG 80 HA 0.03 0.10 0.69 -0.75 4.34 4.41 1q86T1 ARG 80 HB2 0.04 -0.07 0.15 -0.04 1.90 1.98 1q86T1 ARG 80 HB3 0.04 -0.06 0.06 -0.04 1.80 1.81 1q86T1 ARG 80 HG2 0.10 0.43 0.12 -0.04 1.67 2.28 1q86T1 ARG 80 HG3 0.09 -0.09 -0.01 -0.04 1.67 1.61 1q86T1 ARG 80 HD2 0.05 -0.10 0.03 -0.04 3.22 3.16 1q86T1 ARG 80 HD3 0.07 0.09 0.05 -0.04 3.22 3.39 1q86T1 ILE 81 H 0.06 0.57 -0.25 -0.55 8.25 8.08 1q86T1 ILE 81 HA 0.05 0.21 0.78 -0.75 4.18 4.47 1q86T1 ILE 81 HB 0.09 -0.06 0.07 -0.04 1.89 1.95 1q86T1 ILE 81 HG12 0.13 0.19 0.14 -0.04 1.49 1.90 1q86T1 ILE 81 HG13 0.09 -0.03 0.11 -0.04 1.21 1.34 1q86T1 ILE 81 HG23 0.11 -0.00 -0.12 -0.04 0.93 0.87 1q86T1 ILE 81 HD13 0.27 -0.04 -0.01 -0.04 0.88 1.07