============================================================================= 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. TYR 5 0.840 83.981 178.625 136.425 -99.200 -91.000 PHE 18 1.000 86.717 167.012 138.700 -99.200 -91.000 HIS 20 0.900 89.596 169.889 141.351 -99.200 -91.000 HIS 27 0.900 80.917 171.522 147.021 -99.200 -91.000 PHE 28 1.000 82.532 172.796 138.637 -99.200 -91.000 TRP 48 1.040 79.297 184.311 131.880 -99.200 -91.000 TRP6 48 1.020 78.993 182.382 133.201 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1q86V1 ARG 4 HA -0.06 -0.03 0.17 -0.75 4.34 3.67 1q86V1 ARG 4 HB2 -0.03 0.05 -0.00 -0.04 1.90 1.88 1q86V1 ARG 4 HB3 -0.07 -0.05 -0.11 -0.04 1.80 1.53 1q86V1 ARG 4 HG2 -0.19 -0.01 0.04 -0.04 1.67 1.47 1q86V1 ARG 4 HG3 -0.08 0.02 0.03 -0.04 1.67 1.59 1q86V1 ARG 4 HD2 -0.04 0.02 -0.02 -0.04 3.22 3.13 1q86V1 ARG 4 HD3 -0.29 -0.04 -0.05 -0.04 3.22 2.80 1q86V1 GLU 5 H -0.06 0.20 0.08 -0.55 8.60 8.27 1q86V1 GLU 5 HA 0.00 0.18 0.88 -0.75 4.29 4.60 1q86V1 GLU 5 HB2 -0.02 0.01 -0.19 -0.04 2.09 1.85 1q86V1 GLU 5 HB3 -0.03 -0.04 -0.06 -0.04 1.99 1.82 1q86V1 GLU 5 HG2 -0.01 -0.13 -0.21 -0.04 2.34 1.94 1q86V1 GLU 5 HG3 -0.00 0.09 -0.23 -0.04 2.34 2.15 1q86V1 CYS 6 H 0.03 0.69 0.06 -0.55 8.50 8.74 1q86V1 CYS 6 HA 0.05 0.12 0.34 -0.75 4.58 4.34 1q86V1 CYS 6 HB2 0.11 0.12 0.08 -0.04 2.97 3.24 1q86V1 CYS 6 HB3 0.08 -0.17 0.25 -0.04 2.97 3.09 1q86V1 ASP 7 H -0.02 0.45 0.31 -0.55 8.40 8.59 1q86V1 ASP 7 HA -0.03 0.12 0.38 -0.75 4.63 4.36 1q86V1 ASP 7 HB2 -0.14 0.03 0.17 -0.04 2.71 2.73 1q86V1 ASP 7 HB3 -0.04 0.02 0.26 -0.04 2.70 2.91 1q86V1 TYR 8 H 0.07 -0.20 -1.16 -0.55 8.29 6.45 1q86V1 TYR 8 HA -0.05 0.33 1.08 -0.75 4.56 5.17 1q86V1 TYR 8 HB2 -0.06 0.06 -0.10 -0.04 3.06 2.92 1q86V1 TYR 8 HB3 0.10 -0.26 0.14 -0.04 2.98 2.92 1q86V1 TYR 8 HD2 0.09 0.00 -0.03 -0.04 7.15 7.18 1q86V1 TYR 8 HE2 0.10 0.09 -0.03 -0.04 6.85 6.98 1q86V1 CYS 9 H 0.18 -0.04 0.17 -0.55 8.50 8.27 1q86V1 CYS 9 HA -0.27 0.19 0.73 -0.75 4.58 4.47 1q86V1 CYS 9 HB2 -0.07 -0.03 0.18 -0.04 2.97 3.01 1q86V1 CYS 9 HB3 0.14 0.01 0.13 -0.04 2.97 3.22 1q86V1 GLY 10 H 0.02 0.07 0.10 -0.55 8.43 8.07 1q86V1 GLY 10 HA2 -0.02 0.17 0.26 -0.51 4.01 3.90 1q86V1 GLY 10 HA3 -0.04 0.21 0.73 -0.51 4.01 4.39 1q86V1 THR 11 H 0.04 -0.13 -0.11 -0.55 8.28 7.54 1q86V1 THR 11 HA 0.03 0.18 0.50 -0.75 4.39 4.33 1q86V1 THR 11 HB 0.06 0.08 0.15 -0.04 4.32 4.57 1q86V1 THR 11 HG23 0.08 -0.01 0.04 -0.04 1.22 1.28 1q86V1 ASP 12 H 0.03 0.11 0.18 -0.55 8.40 8.17 1q86V1 ASP 12 HA 0.02 0.25 0.64 -0.75 4.63 4.78 1q86V1 ASP 12 HB2 0.02 -0.09 0.10 -0.04 2.71 2.70 1q86V1 ASP 12 HB3 0.02 0.13 -0.00 -0.04 2.70 2.80 1q86V1 ILE 13 H 0.02 0.64 0.04 -0.55 8.25 8.40 1q86V1 ILE 13 HA 0.06 0.01 0.70 -0.75 4.18 4.20 1q86V1 ILE 13 HB 0.04 0.06 -0.11 -0.04 1.89 1.83 1q86V1 ILE 13 HG12 0.09 -0.12 -0.20 -0.04 1.49 1.22 1q86V1 ILE 13 HG13 0.05 -0.06 -0.37 -0.04 1.21 0.79 1q86V1 ILE 13 HG23 0.07 0.01 -0.31 -0.04 0.93 0.67 1q86V1 ILE 13 HD13 0.11 0.01 -0.47 -0.04 0.88 0.49 1q86V1 GLU 14 H 0.04 0.11 0.04 -0.55 8.60 8.25 1q86V1 GLU 14 HA 0.03 0.06 0.32 -0.75 4.29 3.95 1q86V1 GLU 14 HB2 0.03 -0.03 0.09 -0.04 2.09 2.14 1q86V1 GLU 14 HB3 0.03 -0.08 0.12 -0.04 1.99 2.02 1q86V1 GLU 14 HG2 0.02 -0.07 -0.04 -0.04 2.34 2.21 1q86V1 GLU 14 HG3 0.02 0.22 -0.36 -0.04 2.34 2.19 1q86V1 PRO 15 HA 0.03 0.00 0.44 -0.51 4.44 4.40 1q86V1 PRO 15 HB2 0.02 0.01 -0.01 -0.04 2.28 2.25 1q86V1 PRO 15 HB3 0.02 0.04 0.14 -0.04 2.02 2.18 1q86V1 PRO 15 HG2 0.02 0.00 0.06 -0.04 2.03 2.07 1q86V1 PRO 15 HG3 0.01 0.03 0.08 -0.04 2.03 2.11 1q86V1 PRO 15 HD2 0.02 -0.01 0.20 -0.04 3.68 3.85 1q86V1 PRO 15 HD3 0.02 0.22 0.19 -0.04 3.65 4.03 1q86V1 GLY 16 H 0.03 0.11 0.20 -0.55 8.43 8.22 1q86V1 GLY 16 HA2 0.03 -0.02 0.34 -0.51 4.01 3.85 1q86V1 GLY 16 HA3 0.02 0.05 0.52 -0.51 4.01 4.10 1q86V1 THR 17 H 0.04 0.16 0.06 -0.55 8.28 8.00 1q86V1 THR 17 HA 0.04 0.06 0.65 -0.75 4.39 4.38 1q86V1 THR 17 HB 0.04 0.62 -0.07 -0.04 4.32 4.87 1q86V1 THR 17 HG23 0.05 -0.06 0.04 -0.04 1.22 1.20 1q86V1 GLY 18 H 0.05 0.05 0.11 -0.55 8.43 8.10 1q86V1 GLY 18 HA2 0.08 -0.05 0.29 -0.51 4.01 3.83 1q86V1 GLY 18 HA3 0.10 0.17 0.51 -0.51 4.01 4.28 1q86V1 THR 19 H 0.15 0.35 0.24 -0.55 8.28 8.47 1q86V1 THR 19 HA 0.07 0.24 0.90 -0.75 4.39 4.84 1q86V1 THR 19 HB 0.07 -0.09 -0.03 -0.04 4.32 4.23 1q86V1 THR 19 HG23 0.05 0.02 -0.12 -0.04 1.22 1.12 1q86V1 MET 20 H 0.04 0.25 0.10 -0.55 8.47 8.32 1q86V1 MET 20 HA -0.02 0.21 0.93 -0.75 4.52 4.88 1q86V1 MET 20 HB2 -0.27 0.01 -0.09 -0.04 2.15 1.76 1q86V1 MET 20 HB3 -0.09 0.02 0.11 -0.04 2.03 2.03 1q86V1 MET 20 HG2 -0.21 0.04 -0.42 -0.04 2.63 2.00 1q86V1 MET 20 HG3 -0.99 -0.05 -0.19 -0.04 2.56 1.28 1q86V1 MET 20 HE3 0.03 0.00 -0.06 -0.04 2.10 2.03 1q86V1 PHE 21 H 0.31 0.55 0.17 -0.55 8.34 8.82 1q86V1 PHE 21 HA -0.02 0.12 0.69 -0.75 4.62 4.65 1q86V1 PHE 21 HB2 0.08 -0.03 0.02 -0.04 3.15 3.19 1q86V1 PHE 21 HB3 0.18 0.00 0.15 -0.04 3.06 3.35 1q86V1 PHE 21 HD2 -0.25 -0.02 -0.06 -0.04 7.28 6.91 1q86V1 PHE 21 HE2 -0.20 -0.01 -0.08 -0.04 7.38 7.05 1q86V1 PHE 21 HZ -0.09 -0.02 -0.07 -0.04 7.32 7.11 1q86V1 VAL 22 H -0.30 0.18 0.15 -0.55 8.24 7.72 1q86V1 VAL 22 HA -0.22 0.23 0.87 -0.75 4.13 4.25 1q86V1 VAL 22 HB -0.18 -0.05 0.18 -0.04 2.12 2.03 1q86V1 VAL 22 HG13 -0.10 0.07 -0.10 -0.04 0.97 0.80 1q86V1 VAL 22 HG23 -0.08 0.01 -0.04 -0.04 0.95 0.80 1q86V1 HIS 23 H -0.11 0.60 0.08 -0.55 8.41 8.44 1q86V1 HIS 23 HA -0.52 0.07 0.34 -0.75 4.63 3.77 1q86V1 HIS 23 HB2 -0.10 -0.12 0.00 -0.04 3.26 3.00 1q86V1 HIS 23 HB3 -0.05 -0.11 0.09 -0.04 3.20 3.09 1q86V1 HIS 23 HD2 -0.09 0.14 -0.56 -0.04 6.97 6.42 1q86V1 HIS 23 HE1 0.26 0.03 -0.07 -0.04 7.75 7.92 1q86V1 LYS 24 H 0.06 0.12 0.14 -0.55 8.42 8.18 1q86V1 LYS 24 HA -0.02 0.16 0.40 -0.75 4.32 4.11 1q86V1 LYS 24 HB2 0.04 0.03 0.15 -0.04 1.87 2.05 1q86V1 LYS 24 HB3 0.05 -0.09 0.17 -0.04 1.79 1.87 1q86V1 LYS 24 HG2 0.02 0.02 -0.21 -0.04 1.46 1.24 1q86V1 LYS 24 HG3 0.01 0.04 0.03 -0.04 1.46 1.49 1q86V1 LYS 24 HD2 0.03 0.00 0.02 -0.04 1.69 1.71 1q86V1 LYS 24 HD3 0.03 -0.01 0.00 -0.04 1.68 1.66 1q86V1 LYS 24 HE2 0.01 0.00 -0.03 -0.04 2.99 2.94 1q86V1 LYS 24 HE3 0.01 0.01 -0.01 -0.04 2.99 2.97 1q86V1 ASP 25 H 0.03 0.04 -0.03 -0.55 8.40 7.88 1q86V1 ASP 25 HA 0.00 0.12 0.38 -0.75 4.63 4.37 1q86V1 ASP 25 HB2 -0.01 0.06 0.09 -0.04 2.71 2.82 1q86V1 ASP 25 HB3 0.00 0.01 0.10 -0.04 2.70 2.77 1q86V1 GLY 26 H -0.00 0.17 -0.83 -0.55 8.43 7.21 1q86V1 GLY 26 HA2 -0.02 0.10 0.22 -0.51 4.01 3.80 1q86V1 GLY 26 HA3 -0.01 0.18 0.84 -0.51 4.01 4.51 1q86V1 ALA 27 H -0.02 -0.08 -0.20 -0.55 8.40 7.56 1q86V1 ALA 27 HA -0.03 0.09 0.34 -0.75 4.34 4.00 1q86V1 ALA 27 HB3 -0.22 -0.01 0.04 -0.04 1.41 1.18 1q86V1 THR 28 H 0.03 0.19 0.22 -0.55 8.28 8.17 1q86V1 THR 28 HA 0.07 0.31 1.05 -0.75 4.39 5.06 1q86V1 THR 28 HB 0.05 -0.03 0.09 -0.04 4.32 4.39 1q86V1 THR 28 HG23 -0.03 -0.04 -0.25 -0.04 1.22 0.87 1q86V1 THR 29 H 0.06 0.53 0.17 -0.55 8.28 8.49 1q86V1 THR 29 HA 0.06 0.19 1.07 -0.75 4.39 4.96 1q86V1 THR 29 HB 0.27 -0.07 0.16 -0.04 4.32 4.64 1q86V1 THR 29 HG23 -0.48 0.01 -0.16 -0.04 1.22 0.55 1q86V1 HIS 30 H 0.25 0.19 0.16 -0.55 8.41 8.47 1q86V1 HIS 30 HA 0.09 0.21 0.77 -0.75 4.63 4.94 1q86V1 HIS 30 HB2 -0.01 -0.03 0.13 -0.04 3.26 3.31 1q86V1 HIS 30 HB3 0.04 0.08 -0.02 -0.04 3.20 3.26 1q86V1 HIS 30 HD2 0.04 0.06 -0.08 -0.04 6.97 6.94 1q86V1 HIS 30 HE1 0.01 0.04 -0.06 -0.04 7.75 7.69 1q86V1 PHE 31 H 0.30 0.83 0.47 -0.55 8.34 9.38 1q86V1 PHE 31 HA 0.12 0.01 0.92 -0.75 4.62 4.92 1q86V1 PHE 31 HB2 0.03 0.05 0.11 -0.04 3.15 3.30 1q86V1 PHE 31 HB3 0.03 -0.10 0.13 -0.04 3.06 3.08 1q86V1 PHE 31 HD2 -0.01 -0.04 -0.01 -0.04 7.28 7.18 1q86V1 PHE 31 HE2 -0.08 0.02 -0.08 -0.04 7.38 7.20 1q86V1 PHE 31 HZ 0.01 0.06 -0.06 -0.04 7.32 7.29 1q86V1 CYS 32 H 0.23 0.02 0.20 -0.55 8.50 8.41 1q86V1 CYS 32 HA 0.13 0.24 0.60 -0.75 4.58 4.79 1q86V1 CYS 32 HB2 0.10 0.11 0.06 -0.04 2.97 3.21 1q86V1 CYS 32 HB3 0.12 0.02 -0.01 -0.04 2.97 3.06 1q86V1 SER 33 H 0.19 0.03 0.10 -0.55 8.46 8.23 1q86V1 SER 33 HA 0.05 0.28 0.70 -0.75 4.49 4.76 1q86V1 SER 33 HB2 0.03 -0.04 0.14 -0.04 3.95 4.03 1q86V1 SER 33 HB3 0.07 0.23 -0.20 -0.04 3.93 3.99 1q86V1 SER 34 H -0.01 0.27 0.15 -0.55 8.46 8.32 1q86V1 SER 34 HA -0.13 0.12 0.43 -0.75 4.49 4.16 1q86V1 SER 34 HB2 -0.08 0.08 0.02 -0.04 3.95 3.93 1q86V1 SER 34 HB3 -0.06 0.08 0.11 -0.04 3.93 4.03 1q86V1 LYS 35 H -0.02 0.11 -0.06 -0.55 8.42 7.88 1q86V1 LYS 35 HA -0.05 0.13 0.30 -0.75 4.32 3.94 1q86V1 LYS 35 HB2 -0.07 0.06 0.08 -0.04 1.87 1.90 1q86V1 LYS 35 HB3 0.02 -0.11 0.01 -0.04 1.79 1.68 1q86V1 LYS 35 HG2 -0.09 -0.01 -0.26 -0.04 1.46 1.07 1q86V1 LYS 35 HG3 -0.19 0.06 -0.01 -0.04 1.46 1.28 1q86V1 LYS 35 HD2 -0.27 0.03 -0.02 -0.04 1.69 1.39 1q86V1 LYS 35 HD3 -0.33 -0.03 -0.06 -0.04 1.68 1.22 1q86V1 LYS 35 HE2 -1.89 -0.02 -0.07 -0.04 2.99 0.97 1q86V1 LYS 35 HE3 -0.66 0.04 -0.03 -0.04 2.99 2.29 1q86V1 CYS 36 H 0.11 0.02 -0.40 -0.55 8.50 7.68 1q86V1 CYS 36 HA 0.21 0.09 0.40 -0.75 4.58 4.52 1q86V1 CYS 36 HB2 0.27 0.03 0.20 -0.04 2.97 3.43 1q86V1 CYS 36 HB3 0.23 0.06 0.04 -0.04 2.97 3.26 1q86V1 GLU 37 H -0.20 0.30 0.04 -0.55 8.60 8.19 1q86V1 GLU 37 HA -1.13 0.01 0.32 -0.75 4.29 2.74 1q86V1 GLU 37 HB2 -0.36 0.10 0.17 -0.04 2.09 1.96 1q86V1 GLU 37 HB3 -0.65 0.02 0.01 -0.04 1.99 1.33 1q86V1 GLU 37 HG2 -1.55 -0.01 0.04 -0.04 2.34 0.77 1q86V1 GLU 37 HG3 -0.41 0.20 0.13 -0.04 2.34 2.22 1q86V1 ASN 38 H -0.18 0.73 -0.29 -0.55 8.53 8.24 1q86V1 ASN 38 HA -0.15 0.01 0.43 -0.75 4.76 4.30 1q86V1 ASN 38 HB2 -0.07 0.08 0.06 -0.04 2.88 2.90 1q86V1 ASN 38 HB3 -0.06 -0.01 -0.05 -0.04 2.79 2.63 1q86V1 ASN 38 HD21 -0.10 -0.05 -0.10 -0.04 7.03 6.75 1q86V1 ASN 38 HD22 -0.09 -0.07 -0.45 -0.04 7.74 7.10 1q86V1 ASN 39 H -0.04 0.59 0.09 -0.55 8.53 8.62 1q86V1 ASN 39 HA 0.08 0.01 0.45 -0.75 4.76 4.55 1q86V1 ASN 39 HB2 0.20 0.04 0.20 -0.04 2.88 3.27 1q86V1 ASN 39 HB3 0.35 -0.06 -0.05 -0.04 2.79 2.99 1q86V1 ASN 39 HD21 0.07 -0.08 -0.02 -0.04 7.03 6.96 1q86V1 ASN 39 HD22 0.14 0.62 0.11 -0.04 7.74 8.57 1q86V1 ALA 40 H -0.26 0.59 -0.22 -0.55 8.40 7.96 1q86V1 ALA 40 HA 0.12 0.19 0.42 -0.75 4.34 4.31 1q86V1 ALA 40 HB3 -0.15 0.02 0.05 -0.04 1.41 1.28 1q86V1 ASP 41 H -0.13 0.62 0.07 -0.55 8.40 8.42 1q86V1 ASP 41 HA -0.05 -0.01 0.35 -0.75 4.63 4.17 1q86V1 ASP 41 HB2 -0.11 0.08 0.16 -0.04 2.71 2.80 1q86V1 ASP 41 HB3 -0.08 -0.03 0.02 -0.04 2.70 2.56 1q86V1 LEU 42 H -0.00 0.31 -0.60 -0.55 8.37 7.53 1q86V1 LEU 42 HA 0.01 0.04 0.50 -0.75 4.35 4.14 1q86V1 LEU 42 HB2 0.05 0.14 0.13 -0.04 1.64 1.92 1q86V1 LEU 42 HB3 0.03 -0.07 0.12 -0.04 1.64 1.69 1q86V1 LEU 42 HG -0.00 0.30 0.07 -0.04 1.64 1.96 1q86V1 LEU 42 HD13 0.03 -0.04 0.00 -0.04 0.93 0.88 1q86V1 LEU 42 HD23 -0.01 -0.02 -0.02 -0.04 0.89 0.81 1q86V1 GLY 43 H 0.05 0.75 -0.32 -0.55 8.43 8.37 1q86V1 GLY 43 HA2 0.06 -0.01 0.30 -0.51 4.01 3.86 1q86V1 GLY 43 HA3 0.05 0.10 0.73 -0.51 4.01 4.37 1q86V1 ARG 44 H 0.10 0.20 -0.15 -0.55 8.46 8.05 1q86V1 ARG 44 HA 0.08 0.04 0.43 -0.75 4.34 4.13 1q86V1 ARG 44 HB2 0.19 0.09 -0.03 -0.04 1.90 2.11 1q86V1 ARG 44 HB3 0.13 -0.07 -0.08 -0.04 1.80 1.74 1q86V1 ARG 44 HG2 0.08 -0.00 -0.04 -0.04 1.67 1.67 1q86V1 ARG 44 HG3 0.08 0.05 -0.08 -0.04 1.67 1.68 1q86V1 ARG 44 HD2 0.13 0.03 0.04 -0.04 3.22 3.38 1q86V1 ARG 44 HD3 0.17 -0.07 -0.04 -0.04 3.22 3.23 1q86V1 GLU 45 H 0.04 0.15 0.15 -0.55 8.60 8.40 1q86V1 GLU 45 HA 0.05 0.20 0.87 -0.75 4.29 4.65 1q86V1 GLU 45 HB2 -0.03 -0.08 0.13 -0.04 2.09 2.06 1q86V1 GLU 45 HB3 -0.04 0.01 0.08 -0.04 1.99 1.99 1q86V1 GLU 45 HG2 0.04 0.12 -0.09 -0.04 2.34 2.37 1q86V1 GLU 45 HG3 0.03 0.02 0.06 -0.04 2.34 2.40 1q86V1 ALA 46 H -0.50 0.25 0.11 -0.55 8.40 7.71 1q86V1 ALA 46 HA -0.49 -0.02 0.28 -0.75 4.34 3.36 1q86V1 ALA 46 HB3 -0.85 -0.03 0.09 -0.04 1.41 0.57 1q86V1 ARG 47 H -0.19 0.05 -0.43 -0.55 8.46 7.34 1q86V1 ARG 47 HA -0.16 0.08 0.29 -0.75 4.34 3.80 1q86V1 ARG 47 HB2 -0.08 0.00 -0.05 -0.04 1.90 1.73 1q86V1 ARG 47 HB3 -0.08 0.08 0.01 -0.04 1.80 1.77 1q86V1 ARG 47 HG2 -0.13 -0.03 -0.03 -0.04 1.67 1.44 1q86V1 ARG 47 HG3 -0.10 -0.06 -0.02 -0.04 1.67 1.46 1q86V1 ARG 47 HD2 -0.06 -0.01 -0.02 -0.04 3.22 3.08 1q86V1 ARG 47 HD3 -0.06 0.01 -0.03 -0.04 3.22 3.11 1q86V1 ASN 48 H -0.11 0.53 -0.15 -0.55 8.53 8.27 1q86V1 ASN 48 HA -0.05 0.17 0.62 -0.75 4.76 4.74 1q86V1 ASN 48 HB2 -0.02 0.01 0.06 -0.04 2.88 2.89 1q86V1 ASN 48 HB3 -0.01 -0.02 0.12 -0.04 2.79 2.85 1q86V1 ASN 48 HD21 -0.02 0.01 0.03 -0.04 7.03 7.01 1q86V1 ASN 48 HD22 -0.02 -0.06 0.14 -0.04 7.74 7.76 1q86V1 LEU 49 H -0.21 0.40 -0.31 -0.55 8.37 7.70 1q86V1 LEU 49 HA -0.03 0.12 0.83 -0.75 4.35 4.52 1q86V1 LEU 49 HB2 -0.66 0.04 0.19 -0.04 1.64 1.17 1q86V1 LEU 49 HB3 -0.58 -0.11 0.04 -0.04 1.64 0.95 1q86V1 LEU 49 HG -0.04 0.04 -0.22 -0.04 1.64 1.37 1q86V1 LEU 49 HD13 0.46 -0.01 -0.09 -0.04 0.93 1.25 1q86V1 LEU 49 HD23 0.15 0.03 -0.20 -0.04 0.89 0.83 1q86V1 GLU 50 H 0.01 0.22 0.10 -0.55 8.60 8.38 1q86V1 GLU 50 HA -0.07 0.19 0.23 -0.75 4.29 3.88 1q86V1 GLU 50 HB2 0.10 -0.06 0.06 -0.04 2.09 2.15 1q86V1 GLU 50 HB3 0.05 0.03 0.02 -0.04 1.99 2.04 1q86V1 GLU 50 HG2 -0.00 0.08 -0.01 -0.04 2.34 2.37 1q86V1 GLU 50 HG3 0.01 0.04 0.05 -0.04 2.34 2.40 1q86V1 TRP 51 H -0.15 -0.02 -0.41 -0.55 7.97 6.85 1q86V1 TRP 51 HA 0.01 0.18 0.57 -0.75 4.62 4.62 1q86V1 TRP 51 HB2 0.02 -0.02 0.02 -0.04 3.23 3.22 1q86V1 TRP 51 HB3 0.02 0.02 0.01 -0.04 3.23 3.24 1q86V1 TRP 51 HD1 0.02 0.00 -0.03 -0.04 7.22 7.18 1q86V1 TRP 51 HE1 0.05 0.04 -0.03 -0.04 10.20 10.21 1q86V1 TRP 51 HE3 0.05 0.03 -0.21 -0.04 7.59 7.41 1q86V1 TRP 51 HZ2 0.14 0.04 -0.07 -0.04 7.44 7.51 1q86V1 TRP 51 HZ3 0.10 -0.10 -0.06 -0.04 7.13 7.03 1q86V1 TRP 51 HH2 0.18 -0.09 -0.13 -0.04 7.19 7.11 1q86V1 THR 52 H -0.83 0.38 -0.17 -0.55 8.28 7.11 1q86V1 THR 52 HA -0.41 -0.10 0.44 -0.75 4.39 3.57 1q86V1 THR 52 HB -0.52 0.38 0.25 -0.04 4.32 4.39 1q86V1 THR 52 HG23 -0.35 -0.12 0.10 -0.04 1.22 0.81 1q86V1 ASP 53 H -0.07 -0.01 0.19 -0.55 8.40 7.96 1q86V1 ASP 53 HA -0.03 0.06 0.36 -0.75 4.63 4.26 1q86V1 ASP 53 HB2 -0.03 -0.09 -0.04 -0.04 2.71 2.52 1q86V1 ASP 53 HB3 -0.03 0.08 -0.12 -0.04 2.70 2.59 1q86V1 THR 54 H -0.15 0.45 -0.05 -0.55 8.28 7.98 1q86V1 THR 54 HA -0.09 0.02 0.28 -0.75 4.39 3.83 1q86V1 THR 54 HB -0.24 -0.14 -0.01 -0.04 4.32 3.89 1q86V1 THR 54 HG23 -0.15 -0.00 -0.26 -0.04 1.22 0.77 1q86V1 ALA 55 H -0.21 0.00 -0.23 -0.55 8.40 7.41 1q86V1 ALA 55 HA -0.11 -0.02 0.34 -0.75 4.34 3.80 1q86V1 ALA 55 HB3 -0.17 0.00 -0.04 -0.04 1.41 1.17 1q86V1 ARG 56 H -0.09 0.42 -0.46 -0.55 8.46 7.77 1q86V1 ARG 56 HA -0.03 0.02 0.28 -0.75 4.34 3.86 1q86V1 ARG 56 HB2 -0.03 0.01 0.05 -0.04 1.90 1.89 1q86V1 ARG 56 HB3 -0.01 -0.10 0.04 -0.04 1.80 1.69 1q86V1 ARG 56 HG2 -0.00 -0.07 -0.03 -0.04 1.67 1.52 1q86V1 ARG 56 HG3 -0.03 0.17 -0.16 -0.04 1.67 1.62 1q86V1 ARG 56 HD2 0.02 -0.05 -0.17 -0.04 3.22 2.98 1q86V1 ARG 56 HD3 0.02 -0.08 -0.03 -0.04 3.22 3.08