============================================================================= 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. PHE 8 1.000 -6.115 7.395 -11.194 -99.200 -91.000 HIS 20 0.900 12.725 -0.456 3.040 -99.200 -91.000 PHE 24 1.000 4.456 -12.631 1.215 -99.200 -91.000 PHE 28 1.000 -2.356 -4.252 11.051 -99.200 -91.000 PHE 38 1.000 9.881 8.836 2.811 -99.200 -91.000 HIS 45 0.900 -7.159 12.060 8.369 -99.200 -91.000 TYR 53 0.840 -4.945 -1.307 -1.902 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rq6A9 MET 1 HA 0.01 -0.00 0.20 -0.75 4.52 3.97 1rq6A9 MET 1 HB2 0.00 -0.18 0.14 -0.04 2.15 2.07 1rq6A9 MET 1 HB3 0.01 0.05 -0.01 -0.04 2.03 2.03 1rq6A9 MET 1 HG2 0.01 0.02 0.03 -0.04 2.63 2.65 1rq6A9 MET 1 HG3 0.01 -0.00 0.05 -0.04 2.56 2.57 1rq6A9 MET 1 HE3 0.00 0.01 -0.00 -0.04 2.10 2.06 1rq6A9 GLY 2 H 0.00 0.07 0.10 -0.55 8.43 8.06 1rq6A9 GLY 2 HA2 0.00 0.22 0.87 -0.51 4.01 4.59 1rq6A9 GLY 2 HA3 0.00 -0.04 0.31 -0.51 4.01 3.77 1rq6A9 ASN 3 H -0.00 0.00 -0.04 -0.55 8.53 7.95 1rq6A9 ASN 3 HA -0.00 0.12 0.56 -0.75 4.76 4.68 1rq6A9 ASN 3 HB2 -0.01 -0.15 0.20 -0.04 2.88 2.88 1rq6A9 ASN 3 HB3 -0.00 -0.01 0.11 -0.04 2.79 2.84 1rq6A9 ASN 3 HD21 -0.01 -0.06 0.05 -0.04 7.03 6.96 1rq6A9 ASN 3 HD22 -0.01 0.03 0.00 -0.04 7.74 7.72 1rq6A9 ILE 4 H -0.01 0.06 0.09 -0.55 8.25 7.84 1rq6A9 ILE 4 HA -0.02 0.05 0.41 -0.75 4.18 3.87 1rq6A9 ILE 4 HB -0.04 -0.02 -0.02 -0.04 1.89 1.77 1rq6A9 ILE 4 HG12 -0.02 -0.03 0.13 -0.04 1.49 1.52 1rq6A9 ILE 4 HG13 -0.04 0.00 0.05 -0.04 1.21 1.18 1rq6A9 ILE 4 HG23 -0.01 0.01 0.06 -0.04 0.93 0.95 1rq6A9 ILE 4 HD13 -0.03 0.00 0.00 -0.04 0.88 0.81 1rq6A9 ARG 5 H -0.03 0.24 0.21 -0.55 8.46 8.33 1rq6A9 ARG 5 HA -0.07 0.08 0.76 -0.75 4.34 4.35 1rq6A9 ARG 5 HB2 -0.01 0.26 -0.37 -0.04 1.90 1.75 1rq6A9 ARG 5 HB3 0.00 -0.00 -0.04 -0.04 1.80 1.72 1rq6A9 ARG 5 HG2 0.04 -0.14 0.03 -0.04 1.67 1.56 1rq6A9 ARG 5 HG3 0.02 0.00 0.07 -0.04 1.67 1.72 1rq6A9 ARG 5 HD2 0.03 -0.06 0.02 -0.04 3.22 3.16 1rq6A9 ARG 5 HD3 0.01 0.29 -0.03 -0.04 3.22 3.46 1rq6A9 THR 6 H -0.05 0.21 0.16 -0.55 8.28 8.06 1rq6A9 THR 6 HA 0.20 0.02 0.36 -0.75 4.39 4.22 1rq6A9 THR 6 HB -0.00 0.24 0.23 -0.04 4.32 4.75 1rq6A9 THR 6 HG23 0.07 -0.03 0.14 -0.04 1.22 1.36 1rq6A9 SER 7 H -0.33 0.15 -0.25 -0.55 8.46 7.48 1rq6A9 SER 7 HA -0.11 0.13 0.31 -0.75 4.49 4.07 1rq6A9 SER 7 HB2 -0.35 0.03 -0.05 -0.04 3.95 3.54 1rq6A9 SER 7 HB3 -0.13 0.04 0.05 -0.04 3.93 3.85 1rq6A9 PHE 8 H -0.49 0.01 -0.70 -0.55 8.34 6.61 1rq6A9 PHE 8 HA -0.01 0.10 0.37 -0.75 4.62 4.33 1rq6A9 PHE 8 HB2 -0.02 0.03 -0.01 -0.04 3.15 3.10 1rq6A9 PHE 8 HB3 -0.01 0.06 0.02 -0.04 3.06 3.08 1rq6A9 PHE 8 HD2 -0.01 0.02 0.01 -0.04 7.28 7.26 1rq6A9 PHE 8 HE2 -0.00 0.04 0.02 -0.04 7.38 7.39 1rq6A9 PHE 8 HZ -0.00 0.06 0.01 -0.04 7.32 7.35 1rq6A9 VAL 9 H 0.05 0.43 -0.21 -0.55 8.24 7.96 1rq6A9 VAL 9 HA -0.01 0.06 0.37 -0.75 4.13 3.80 1rq6A9 VAL 9 HB -0.22 0.10 0.09 -0.04 2.12 2.05 1rq6A9 VAL 9 HG13 -0.37 0.00 -0.06 -0.04 0.97 0.50 1rq6A9 VAL 9 HG23 -0.03 0.00 0.06 -0.04 0.95 0.94 1rq6A9 LYS 10 H -0.04 0.17 -0.31 -0.55 8.42 7.68 1rq6A9 LYS 10 HA 0.18 0.06 0.37 -0.75 4.32 4.18 1rq6A9 LYS 10 HB2 0.07 -0.01 0.10 -0.04 1.87 1.98 1rq6A9 LYS 10 HB3 0.01 0.20 0.16 -0.04 1.79 2.11 1rq6A9 LYS 10 HG2 0.06 -0.01 -0.23 -0.04 1.46 1.24 1rq6A9 LYS 10 HG3 0.13 0.01 0.02 -0.04 1.46 1.57 1rq6A9 LYS 10 HD2 0.05 -0.00 -0.01 -0.04 1.69 1.69 1rq6A9 LYS 10 HD3 0.01 -0.00 -0.02 -0.04 1.68 1.63 1rq6A9 LYS 10 HE2 0.02 0.01 -0.03 -0.04 2.99 2.95 1rq6A9 LYS 10 HE3 0.03 -0.00 -0.05 -0.04 2.99 2.92 1rq6A9 ARG 11 H 0.03 0.37 -0.17 -0.55 8.46 8.14 1rq6A9 ARG 11 HA 0.04 0.06 0.40 -0.75 4.34 4.09 1rq6A9 ARG 11 HB2 0.03 0.01 0.09 -0.04 1.90 1.99 1rq6A9 ARG 11 HB3 0.07 0.08 0.09 -0.04 1.80 2.00 1rq6A9 ARG 11 HG2 0.04 -0.01 -0.07 -0.04 1.67 1.60 1rq6A9 ARG 11 HG3 0.03 0.00 0.03 -0.04 1.67 1.69 1rq6A9 ARG 11 HD2 0.07 0.00 -0.04 -0.04 3.22 3.21 1rq6A9 ARG 11 HD3 0.04 0.02 -0.03 -0.04 3.22 3.21 1rq6A9 ILE 12 H 0.06 0.46 -0.18 -0.55 8.25 8.04 1rq6A9 ILE 12 HA 0.05 0.05 0.38 -0.75 4.18 3.91 1rq6A9 ILE 12 HB 0.04 0.06 0.13 -0.04 1.89 2.08 1rq6A9 ILE 12 HG12 0.05 -0.02 -0.01 -0.04 1.49 1.46 1rq6A9 ILE 12 HG13 0.07 0.27 0.08 -0.04 1.21 1.59 1rq6A9 ILE 12 HG23 0.04 -0.01 -0.12 -0.04 0.93 0.80 1rq6A9 ILE 12 HD13 0.03 -0.03 -0.09 -0.04 0.88 0.74 1rq6A9 ALA 13 H 0.07 0.65 -0.12 -0.55 8.40 8.45 1rq6A9 ALA 13 HA 0.10 0.02 0.43 -0.75 4.34 4.14 1rq6A9 ALA 13 HB3 0.24 0.02 0.08 -0.04 1.41 1.71 1rq6A9 LYS 14 H 0.09 0.60 -0.13 -0.55 8.42 8.43 1rq6A9 LYS 14 HA 0.06 0.02 0.40 -0.75 4.32 4.05 1rq6A9 LYS 14 HB2 0.06 0.06 0.13 -0.04 1.87 2.08 1rq6A9 LYS 14 HB3 0.05 0.07 0.18 -0.04 1.79 2.05 1rq6A9 LYS 14 HG2 0.03 0.00 -0.16 -0.04 1.46 1.29 1rq6A9 LYS 14 HG3 0.03 -0.02 0.03 -0.04 1.46 1.47 1rq6A9 LYS 14 HD2 0.03 -0.02 -0.02 -0.04 1.69 1.64 1rq6A9 LYS 14 HD3 0.03 -0.01 -0.02 -0.04 1.68 1.64 1rq6A9 LYS 14 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.92 1rq6A9 LYS 14 HE3 0.01 0.01 -0.04 -0.04 2.99 2.93 1rq6A9 GLU 15 H 0.05 0.58 -0.13 -0.55 8.60 8.56 1rq6A9 GLU 15 HA 0.03 0.03 0.37 -0.75 4.29 3.96 1rq6A9 GLU 15 HB2 0.03 -0.00 0.11 -0.04 2.09 2.19 1rq6A9 GLU 15 HB3 0.04 0.06 0.08 -0.04 1.99 2.14 1rq6A9 GLU 15 HG2 0.02 0.01 -0.08 -0.04 2.34 2.25 1rq6A9 GLU 15 HG3 0.02 -0.01 0.06 -0.04 2.34 2.37 1rq6A9 MET 16 H 0.05 0.32 -0.47 -0.55 8.47 7.82 1rq6A9 MET 16 HA 0.03 -0.04 0.53 -0.75 4.52 4.28 1rq6A9 MET 16 HB2 0.06 0.12 0.15 -0.04 2.15 2.43 1rq6A9 MET 16 HB3 0.06 0.15 0.18 -0.04 2.03 2.38 1rq6A9 MET 16 HG2 0.06 -0.04 -0.03 -0.04 2.63 2.58 1rq6A9 MET 16 HG3 0.04 0.05 -0.11 -0.04 2.56 2.50 1rq6A9 MET 16 HE3 0.07 0.04 -0.01 -0.04 2.10 2.16 1rq6A9 ILE 17 H 0.05 0.47 -0.15 -0.55 8.25 8.06 1rq6A9 ILE 17 HA 0.05 0.03 0.42 -0.75 4.18 3.92 1rq6A9 ILE 17 HB 0.05 0.10 0.19 -0.04 1.89 2.18 1rq6A9 ILE 17 HG12 0.05 -0.08 0.03 -0.04 1.49 1.45 1rq6A9 ILE 17 HG13 0.06 0.27 0.10 -0.04 1.21 1.60 1rq6A9 ILE 17 HG23 0.06 -0.02 -0.10 -0.04 0.93 0.83 1rq6A9 ILE 17 HD13 0.04 -0.04 -0.03 -0.04 0.88 0.81 1rq6A9 GLU 18 H 0.03 0.44 -0.11 -0.55 8.60 8.42 1rq6A9 GLU 18 HA 0.03 0.02 0.10 -0.75 4.29 3.68 1rq6A9 GLU 18 HB2 0.01 -0.05 0.08 -0.04 2.09 2.09 1rq6A9 GLU 18 HB3 0.02 0.02 0.08 -0.04 1.99 2.07 1rq6A9 GLU 18 HG2 0.02 0.08 0.07 -0.04 2.34 2.47 1rq6A9 GLU 18 HG3 0.02 0.05 -0.30 -0.04 2.34 2.07 1rq6A9 THR 19 H 0.03 0.19 -0.88 -0.55 8.28 7.08 1rq6A9 THR 19 HA 0.05 0.06 0.51 -0.75 4.39 4.25 1rq6A9 THR 19 HB -0.01 0.02 0.01 -0.04 4.32 4.31 1rq6A9 THR 19 HG23 -0.08 0.07 -0.06 -0.04 1.22 1.12 1rq6A9 HIS 20 H 0.12 0.45 -0.12 -0.55 8.41 8.32 1rq6A9 HIS 20 HA -0.00 0.21 0.97 -0.75 4.63 5.05 1rq6A9 HIS 20 HB2 0.01 0.05 0.23 -0.04 3.26 3.51 1rq6A9 HIS 20 HB3 0.02 -0.18 0.06 -0.04 3.20 3.05 1rq6A9 HIS 20 HD2 -0.02 0.33 -0.23 -0.04 6.97 7.00 1rq6A9 HIS 20 HE1 -0.00 -0.06 -0.00 -0.04 7.75 7.64 1rq6A9 PRO 21 HA 0.03 0.16 0.52 -0.51 4.44 4.64 1rq6A9 PRO 21 HB2 -0.02 -0.01 0.16 -0.04 2.28 2.37 1rq6A9 PRO 21 HB3 -0.00 0.05 0.01 -0.04 2.02 2.04 1rq6A9 PRO 21 HG2 -0.03 -0.01 -0.03 -0.04 2.03 1.92 1rq6A9 PRO 21 HG3 -0.01 0.06 -0.01 -0.04 2.03 2.03 1rq6A9 PRO 21 HD2 -0.07 0.05 0.07 -0.04 3.68 3.69 1rq6A9 PRO 21 HD3 0.02 0.31 -0.18 -0.04 3.65 3.76 1rq6A9 GLY 22 H 0.04 0.23 -0.65 -0.55 8.43 7.50 1rq6A9 GLY 22 HA2 -0.02 0.09 0.33 -0.51 4.01 3.91 1rq6A9 GLY 22 HA3 -0.01 -0.01 0.23 -0.51 4.01 3.71 1rq6A9 LYS 23 H 0.06 0.16 0.05 -0.55 8.42 8.14 1rq6A9 LYS 23 HA 0.06 0.22 0.86 -0.75 4.32 4.72 1rq6A9 LYS 23 HB2 0.05 0.00 0.05 -0.04 1.87 1.93 1rq6A9 LYS 23 HB3 0.04 -0.09 0.01 -0.04 1.79 1.70 1rq6A9 LYS 23 HG2 0.03 0.09 -0.14 -0.04 1.46 1.40 1rq6A9 LYS 23 HG3 0.04 -0.01 -0.18 -0.04 1.46 1.27 1rq6A9 LYS 23 HD2 0.03 0.05 -0.11 -0.04 1.69 1.61 1rq6A9 LYS 23 HD3 0.04 -0.03 -0.15 -0.04 1.68 1.49 1rq6A9 LYS 23 HE2 0.02 -0.04 -0.07 -0.04 2.99 2.86 1rq6A9 LYS 23 HE3 0.02 0.07 -0.07 -0.04 2.99 2.97 1rq6A9 PHE 24 H 0.12 0.16 -0.01 -0.55 8.34 8.06 1rq6A9 PHE 24 HA -0.02 0.14 0.65 -0.75 4.62 4.65 1rq6A9 PHE 24 HB2 -0.01 0.13 -0.17 -0.04 3.15 3.05 1rq6A9 PHE 24 HB3 -0.01 -0.01 0.11 -0.04 3.06 3.11 1rq6A9 PHE 24 HD2 -0.02 0.02 0.03 -0.04 7.28 7.27 1rq6A9 PHE 24 HE2 -0.02 0.00 -0.04 -0.04 7.38 7.28 1rq6A9 PHE 24 HZ -0.02 0.03 -0.05 -0.04 7.32 7.24 1rq6A9 THR 25 H -0.16 0.29 0.12 -0.55 8.28 7.98 1rq6A9 THR 25 HA -0.33 0.21 0.51 -0.75 4.39 4.02 1rq6A9 THR 25 HB -0.08 -0.13 -0.00 -0.04 4.32 4.06 1rq6A9 THR 25 HG23 -0.09 0.02 0.06 -0.04 1.22 1.17 1rq6A9 ASP 26 H -0.19 0.22 0.09 -0.55 8.40 7.97 1rq6A9 ASP 26 HA -0.23 0.17 0.56 -0.75 4.63 4.38 1rq6A9 ASP 26 HB2 -0.17 0.03 0.21 -0.04 2.71 2.73 1rq6A9 ASP 26 HB3 -0.17 0.06 0.07 -0.04 2.70 2.62 1rq6A9 ASP 27 H -0.15 0.24 -1.14 -0.55 8.40 6.80 1rq6A9 ASP 27 HA -0.09 0.21 0.68 -0.75 4.63 4.68 1rq6A9 ASP 27 HB2 -0.02 0.11 0.00 -0.04 2.71 2.77 1rq6A9 ASP 27 HB3 -0.05 0.02 -0.00 -0.04 2.70 2.62 1rq6A9 PHE 28 H 0.19 0.22 0.18 -0.55 8.34 8.37 1rq6A9 PHE 28 HA 0.00 0.15 0.38 -0.75 4.62 4.40 1rq6A9 PHE 28 HB2 0.00 -0.00 0.11 -0.04 3.15 3.22 1rq6A9 PHE 28 HB3 0.01 0.04 0.04 -0.04 3.06 3.11 1rq6A9 PHE 28 HD2 0.00 -0.03 0.05 -0.04 7.28 7.26 1rq6A9 PHE 28 HE2 0.00 0.02 0.01 -0.04 7.38 7.37 1rq6A9 PHE 28 HZ -0.00 0.03 0.00 -0.04 7.32 7.30 1rq6A9 ASP 29 H 0.11 0.07 -0.13 -0.55 8.40 7.90 1rq6A9 ASP 29 HA 0.08 0.15 0.53 -0.75 4.63 4.63 1rq6A9 ASP 29 HB2 0.06 0.04 0.07 -0.04 2.71 2.84 1rq6A9 ASP 29 HB3 0.05 -0.03 0.01 -0.04 2.70 2.69 1rq6A9 THR 30 H 0.02 0.05 -0.44 -0.55 8.28 7.37 1rq6A9 THR 30 HA 0.03 0.05 0.35 -0.75 4.39 4.07 1rq6A9 THR 30 HB -0.05 0.35 0.20 -0.04 4.32 4.78 1rq6A9 THR 30 HG23 0.01 -0.03 -0.18 -0.04 1.22 0.97 1rq6A9 ASN 31 H -0.00 0.28 -0.09 -0.55 8.53 8.18 1rq6A9 ASN 31 HA 0.04 0.11 0.37 -0.75 4.76 4.52 1rq6A9 ASN 31 HB2 0.04 0.01 0.13 -0.04 2.88 3.02 1rq6A9 ASN 31 HB3 -0.02 0.01 0.11 -0.04 2.79 2.85 1rq6A9 ASN 31 HD21 0.09 -0.05 -0.23 -0.04 7.03 6.80 1rq6A9 ASN 31 HD22 0.17 -0.02 -0.04 -0.04 7.74 7.80 1rq6A9 LYS 32 H 0.07 0.26 -0.51 -0.55 8.42 7.69 1rq6A9 LYS 32 HA 0.07 0.03 0.45 -0.75 4.32 4.11 1rq6A9 LYS 32 HB2 0.09 0.06 0.14 -0.04 1.87 2.11 1rq6A9 LYS 32 HB3 0.07 0.13 0.18 -0.04 1.79 2.13 1rq6A9 LYS 32 HG2 0.06 0.02 -0.15 -0.04 1.46 1.35 1rq6A9 LYS 32 HG3 0.05 -0.03 0.02 -0.04 1.46 1.47 1rq6A9 LYS 32 HD2 0.04 0.00 -0.03 -0.04 1.69 1.66 1rq6A9 LYS 32 HD3 0.05 -0.03 -0.02 -0.04 1.68 1.64 1rq6A9 LYS 32 HE2 0.06 -0.01 0.06 -0.04 2.99 3.06 1rq6A9 LYS 32 HE3 0.05 0.03 -0.04 -0.04 2.99 2.99 1rq6A9 LYS 33 H 0.07 0.55 -0.10 -0.55 8.42 8.38 1rq6A9 LYS 33 HA 0.10 0.03 0.44 -0.75 4.32 4.13 1rq6A9 LYS 33 HB2 0.09 0.13 0.18 -0.04 1.87 2.23 1rq6A9 LYS 33 HB3 0.13 -0.03 0.06 -0.04 1.79 1.91 1rq6A9 LYS 33 HG2 0.06 0.27 0.09 -0.04 1.46 1.85 1rq6A9 LYS 33 HG3 0.06 -0.07 -0.01 -0.04 1.46 1.39 1rq6A9 LYS 33 HD2 0.07 0.01 0.02 -0.04 1.69 1.75 1rq6A9 LYS 33 HD3 0.07 -0.01 -0.02 -0.04 1.68 1.68 1rq6A9 LYS 33 HE2 0.05 -0.03 -0.02 -0.04 2.99 2.94 1rq6A9 LYS 33 HE3 0.04 -0.02 -0.03 -0.04 2.99 2.94 1rq6A9 LEU 34 H 0.08 0.30 -0.27 -0.55 8.37 7.93 1rq6A9 LEU 34 HA 0.08 0.09 0.62 -0.75 4.35 4.39 1rq6A9 LEU 34 HB2 0.06 -0.00 0.22 -0.04 1.64 1.88 1rq6A9 LEU 34 HB3 0.05 0.02 0.05 -0.04 1.64 1.72 1rq6A9 LEU 34 HG 0.10 0.27 0.27 -0.04 1.64 2.25 1rq6A9 LEU 34 HD13 0.10 0.02 0.05 -0.04 0.93 1.06 1rq6A9 LEU 34 HD23 0.07 -0.05 0.05 -0.04 0.89 0.92 1rq6A9 VAL 35 H 0.04 0.55 -0.04 -0.55 8.24 8.25 1rq6A9 VAL 35 HA 0.05 0.01 0.48 -0.75 4.13 3.91 1rq6A9 VAL 35 HB 0.06 0.07 0.14 -0.04 2.12 2.35 1rq6A9 VAL 35 HG13 0.07 -0.02 0.01 -0.04 0.97 0.98 1rq6A9 VAL 35 HG23 0.06 0.04 0.05 -0.04 0.95 1.06 1rq6A9 GLU 36 H 0.02 0.28 -0.51 -0.55 8.60 7.84 1rq6A9 GLU 36 HA 0.10 -0.03 0.35 -0.75 4.29 3.96 1rq6A9 GLU 36 HB2 0.07 0.05 0.16 -0.04 2.09 2.33 1rq6A9 GLU 36 HB3 0.03 0.16 0.08 -0.04 1.99 2.22 1rq6A9 GLU 36 HG2 0.08 -0.06 0.05 -0.04 2.34 2.37 1rq6A9 GLU 36 HG3 0.08 -0.07 0.01 -0.04 2.34 2.33 1rq6A9 GLU 37 H -0.31 0.27 -0.37 -0.55 8.60 7.64 1rq6A9 GLU 37 HA -0.34 0.03 0.47 -0.75 4.29 3.70 1rq6A9 GLU 37 HB2 -1.34 -0.03 0.05 -0.04 2.09 0.72 1rq6A9 GLU 37 HB3 -0.47 0.09 0.01 -0.04 1.99 1.58 1rq6A9 GLU 37 HG2 -0.15 0.00 -0.07 -0.04 2.34 2.08 1rq6A9 GLU 37 HG3 -0.29 0.06 -0.13 -0.04 2.34 1.94 1rq6A9 PHE 38 H -0.04 0.07 -0.30 -0.55 8.34 7.51 1rq6A9 PHE 38 HA -0.04 -0.14 0.44 -0.75 4.62 4.12 1rq6A9 PHE 38 HB2 -0.02 0.12 0.08 -0.04 3.15 3.28 1rq6A9 PHE 38 HB3 -0.03 0.15 0.04 -0.04 3.06 3.19 1rq6A9 PHE 38 HD2 -0.02 0.07 -0.26 -0.04 7.28 7.03 1rq6A9 PHE 38 HE2 -0.01 -0.08 -0.03 -0.04 7.38 7.22 1rq6A9 PHE 38 HZ -0.01 -0.10 -0.00 -0.04 7.32 7.17 1rq6A9 SER 39 H 0.07 0.08 0.14 -0.55 8.46 8.21 1rq6A9 SER 39 HA -0.02 0.15 0.51 -0.75 4.49 4.37 1rq6A9 SER 39 HB2 0.02 0.15 0.01 -0.04 3.95 4.08 1rq6A9 SER 39 HB3 0.05 -0.07 0.01 -0.04 3.93 3.87 1rq6A9 THR 40 H 0.16 0.10 -0.09 -0.55 8.28 7.90 1rq6A9 THR 40 HA 0.13 0.18 0.61 -0.75 4.39 4.56 1rq6A9 THR 40 HB 0.05 0.10 -0.24 -0.04 4.32 4.19 1rq6A9 THR 40 HG23 0.05 0.04 -0.13 -0.04 1.22 1.14 1rq6A9 VAL 41 H 0.04 0.06 0.08 -0.55 8.24 7.86 1rq6A9 VAL 41 HA -0.08 0.15 0.31 -0.75 4.13 3.76 1rq6A9 VAL 41 HB -0.05 -0.21 0.15 -0.04 2.12 1.97 1rq6A9 VAL 41 HG13 -0.01 0.03 0.05 -0.04 0.97 1.00 1rq6A9 VAL 41 HG23 -0.01 0.01 -0.12 -0.04 0.95 0.79 1rq6A9 SER 42 H -0.08 0.03 0.15 -0.55 8.46 8.02 1rq6A9 SER 42 HA -0.04 0.23 0.67 -0.75 4.49 4.60 1rq6A9 SER 42 HB2 -0.08 -0.09 0.11 -0.04 3.95 3.85 1rq6A9 SER 42 HB3 -0.06 -0.02 0.04 -0.04 3.93 3.85 1rq6A9 THR 43 H -0.05 0.01 0.08 -0.55 8.28 7.78 1rq6A9 THR 43 HA -0.03 0.04 0.41 -0.75 4.39 4.05 1rq6A9 THR 43 HB -0.01 0.20 0.35 -0.04 4.32 4.83 1rq6A9 THR 43 HG23 -0.00 -0.02 -0.01 -0.04 1.22 1.15 1rq6A9 LYS 44 H -0.03 0.17 0.13 -0.55 8.42 8.14 1rq6A9 LYS 44 HA -0.12 0.09 0.25 -0.75 4.32 3.79 1rq6A9 LYS 44 HB2 0.03 -0.06 0.15 -0.04 1.87 1.94 1rq6A9 LYS 44 HB3 -0.10 0.09 0.05 -0.04 1.79 1.78 1rq6A9 LYS 44 HG2 -0.02 -0.08 0.16 -0.04 1.46 1.48 1rq6A9 LYS 44 HG3 0.00 0.07 0.07 -0.04 1.46 1.57 1rq6A9 LYS 44 HD2 -0.06 -0.04 0.08 -0.04 1.69 1.62 1rq6A9 LYS 44 HD3 -0.03 0.03 0.06 -0.04 1.68 1.70 1rq6A9 LYS 44 HE2 -0.07 0.01 0.04 -0.04 2.99 2.92 1rq6A9 LYS 44 HE3 -0.04 0.03 0.03 -0.04 2.99 2.96 1rq6A9 HIS 45 H 0.06 0.08 -0.06 -0.55 8.41 7.95 1rq6A9 HIS 45 HA -0.00 0.24 0.96 -0.75 4.63 5.07 1rq6A9 HIS 45 HB2 -0.00 -0.01 0.06 -0.04 3.26 3.26 1rq6A9 HIS 45 HB3 0.00 0.02 0.18 -0.04 3.20 3.36 1rq6A9 HIS 45 HD2 -0.00 -0.01 0.04 -0.04 6.97 6.96 1rq6A9 HIS 45 HE1 -0.01 0.02 -0.03 -0.04 7.75 7.68 1rq6A9 LEU 46 H 0.02 0.43 -0.19 -0.55 8.37 8.08 1rq6A9 LEU 46 HA 0.04 0.12 0.65 -0.75 4.35 4.41 1rq6A9 LEU 46 HB2 0.02 -0.12 0.04 -0.04 1.64 1.54 1rq6A9 LEU 46 HB3 0.01 0.46 0.24 -0.04 1.64 2.31 1rq6A9 LEU 46 HG 0.01 -0.00 -0.05 -0.04 1.64 1.56 1rq6A9 LEU 46 HD13 0.00 -0.02 0.04 -0.04 0.93 0.91 1rq6A9 LEU 46 HD23 0.00 0.01 -0.05 -0.04 0.89 0.81 1rq6A9 ARG 47 H -0.00 0.35 -0.01 -0.55 8.46 8.25 1rq6A9 ARG 47 HA 0.02 0.13 0.40 -0.75 4.34 4.13 1rq6A9 ARG 47 HB2 -0.03 -0.01 0.13 -0.04 1.90 1.95 1rq6A9 ARG 47 HB3 -0.02 -0.03 0.06 -0.04 1.80 1.77 1rq6A9 ARG 47 HG2 -0.03 0.02 -0.03 -0.04 1.67 1.59 1rq6A9 ARG 47 HG3 0.01 -0.03 -0.24 -0.04 1.67 1.36 1rq6A9 ARG 47 HD2 0.02 0.04 0.00 -0.04 3.22 3.24 1rq6A9 ARG 47 HD3 0.02 -0.04 0.12 -0.04 3.22 3.28 1rq6A9 ASN 48 H 0.03 0.14 -0.29 -0.55 8.53 7.87 1rq6A9 ASN 48 HA 0.05 0.10 0.40 -0.75 4.76 4.56 1rq6A9 ASN 48 HB2 0.07 0.06 0.01 -0.04 2.88 2.97 1rq6A9 ASN 48 HB3 0.05 0.02 0.02 -0.04 2.79 2.84 1rq6A9 ASN 48 HD21 0.06 0.02 0.02 -0.04 7.03 7.09 1rq6A9 ASN 48 HD22 0.00 0.03 0.01 -0.04 7.74 7.74 1rq6A9 LYS 49 H 0.06 0.15 -0.45 -0.55 8.42 7.63 1rq6A9 LYS 49 HA 0.08 0.05 0.46 -0.75 4.32 4.15 1rq6A9 LYS 49 HB2 0.05 0.15 0.25 -0.04 1.87 2.28 1rq6A9 LYS 49 HB3 0.03 0.02 0.05 -0.04 1.79 1.85 1rq6A9 LYS 49 HG2 0.05 -0.00 0.05 -0.04 1.46 1.52 1rq6A9 LYS 49 HG3 0.03 -0.00 0.04 -0.04 1.46 1.48 1rq6A9 LYS 49 HD2 0.03 -0.01 -0.03 -0.04 1.69 1.64 1rq6A9 LYS 49 HD3 0.08 -0.05 0.10 -0.04 1.68 1.77 1rq6A9 LYS 49 HE2 0.02 0.01 0.00 -0.04 2.99 2.98 1rq6A9 LYS 49 HE3 0.06 0.00 -0.00 -0.04 2.99 3.01 1rq6A9 ILE 50 H 0.06 0.74 -0.01 -0.55 8.25 8.49 1rq6A9 ILE 50 HA 0.10 -0.00 0.41 -0.75 4.18 3.94 1rq6A9 ILE 50 HB 0.06 0.13 0.16 -0.04 1.89 2.19 1rq6A9 ILE 50 HG12 0.03 0.24 0.07 -0.04 1.49 1.79 1rq6A9 ILE 50 HG13 0.03 0.02 -0.03 -0.04 1.21 1.19 1rq6A9 ILE 50 HG23 0.09 -0.01 -0.11 -0.04 0.93 0.86 1rq6A9 ILE 50 HD13 -0.00 -0.03 -0.01 -0.04 0.88 0.79 1rq6A9 ALA 51 H 0.08 0.50 -0.18 -0.55 8.40 8.25 1rq6A9 ALA 51 HA 0.08 0.05 0.39 -0.75 4.34 4.11 1rq6A9 ALA 51 HB3 0.09 0.03 0.07 -0.04 1.41 1.57 1rq6A9 GLY 52 H 0.12 0.47 -0.25 -0.55 8.43 8.23 1rq6A9 GLY 52 HA2 0.14 -0.01 0.44 -0.51 4.01 4.06 1rq6A9 GLY 52 HA3 0.13 0.09 0.33 -0.51 4.01 4.05 1rq6A9 TYR 53 H 0.20 0.64 -0.14 -0.55 8.29 8.44 1rq6A9 TYR 53 HA 0.02 -0.02 0.37 -0.75 4.56 4.18 1rq6A9 TYR 53 HB2 0.03 0.04 0.11 -0.04 3.06 3.19 1rq6A9 TYR 53 HB3 0.03 0.15 0.16 -0.04 2.98 3.28 1rq6A9 TYR 53 HD2 0.02 0.02 -0.05 -0.04 7.15 7.11 1rq6A9 TYR 53 HE2 0.01 0.00 -0.05 -0.04 6.85 6.78 1rq6A9 ILE 54 H 0.11 0.56 -0.24 -0.55 8.25 8.12 1rq6A9 ILE 54 HA -0.07 0.01 0.41 -0.75 4.18 3.79 1rq6A9 ILE 54 HB 0.02 0.17 0.22 -0.04 1.89 2.26 1rq6A9 ILE 54 HG12 0.07 -0.04 0.04 -0.04 1.49 1.53 1rq6A9 ILE 54 HG13 0.11 0.33 0.11 -0.04 1.21 1.72 1rq6A9 ILE 54 HG23 0.00 -0.02 -0.08 -0.04 0.93 0.79 1rq6A9 ILE 54 HD13 0.06 -0.02 -0.01 -0.04 0.88 0.87 1rq6A9 THR 55 H -0.06 0.46 -0.07 -0.55 8.28 8.06 1rq6A9 THR 55 HA -0.17 0.01 0.38 -0.75 4.39 3.86 1rq6A9 THR 55 HB -0.35 -0.02 -0.04 -0.04 4.32 3.88 1rq6A9 THR 55 HG23 -0.46 -0.03 -0.10 -0.04 1.22 0.58 1rq6A9 ARG 56 H -0.10 0.56 -0.25 -0.55 8.46 8.12 1rq6A9 ARG 56 HA -0.08 -0.01 0.38 -0.75 4.34 3.88 1rq6A9 ARG 56 HB2 -0.15 0.13 0.14 -0.04 1.90 1.98 1rq6A9 ARG 56 HB3 -0.06 -0.05 0.02 -0.04 1.80 1.67 1rq6A9 ARG 56 HG2 0.02 0.46 -0.04 -0.04 1.67 2.07 1rq6A9 ARG 56 HG3 0.05 -0.06 -0.06 -0.04 1.67 1.56 1rq6A9 ARG 56 HD2 -0.02 -0.04 -0.06 -0.04 3.22 3.06 1rq6A9 ARG 56 HD3 0.05 -0.03 -0.03 -0.04 3.22 3.16 1rq6A9 ILE 57 H -0.26 0.59 -0.15 -0.55 8.25 7.89 1rq6A9 ILE 57 HA -0.17 0.00 0.41 -0.75 4.18 3.67 1rq6A9 ILE 57 HB -0.16 0.18 0.17 -0.04 1.89 2.03 1rq6A9 ILE 57 HG12 -0.47 -0.08 0.03 -0.04 1.49 0.93 1rq6A9 ILE 57 HG13 -0.72 0.38 0.13 -0.04 1.21 0.96 1rq6A9 ILE 57 HG23 -0.07 -0.02 -0.10 -0.04 0.93 0.70 1rq6A9 ILE 57 HD13 -0.27 -0.03 -0.04 -0.04 0.88 0.50 1rq6A9 ILE 58 H -0.12 0.42 -0.20 -0.55 8.25 7.80 1rq6A9 ILE 58 HA -0.07 0.04 0.32 -0.75 4.18 3.72 1rq6A9 ILE 58 HB -0.17 0.12 0.13 -0.04 1.89 1.93 1rq6A9 ILE 58 HG12 -0.06 -0.03 -0.02 -0.04 1.49 1.34 1rq6A9 ILE 58 HG13 -0.09 0.28 0.09 -0.04 1.21 1.44 1rq6A9 ILE 58 HG23 -0.33 -0.03 -0.28 -0.04 0.93 0.25 1rq6A9 ILE 58 HD13 -0.15 -0.04 -0.06 -0.04 0.88 0.60 1rq6A9 SER 59 H -0.12 0.55 -0.11 -0.55 8.46 8.24 1rq6A9 SER 59 HA -0.09 -0.01 0.43 -0.75 4.49 4.07 1rq6A9 SER 59 HB2 -0.07 0.11 0.14 -0.04 3.95 4.08 1rq6A9 SER 59 HB3 -0.06 -0.06 0.07 -0.04 3.93 3.85 1rq6A9 GLN 60 H -0.07 0.55 -0.23 -0.55 8.47 8.17 1rq6A9 GLN 60 HA -0.03 0.00 0.35 -0.75 4.36 3.93 1rq6A9 GLN 60 HB2 -0.05 0.06 0.10 -0.04 2.15 2.22 1rq6A9 GLN 60 HB3 -0.06 0.06 0.09 -0.04 2.02 2.07 1rq6A9 GLN 60 HG2 -0.02 -0.06 -0.01 -0.04 2.40 2.26 1rq6A9 GLN 60 HG3 -0.02 0.01 -0.01 -0.04 2.39 2.33 1rq6A9 GLN 60 HE21 -0.01 0.00 0.02 -0.04 6.97 6.95 1rq6A9 GLN 60 HE22 -0.01 -0.03 0.02 -0.04 7.69 7.63 1rq6A9 GLN 61 H -0.04 0.41 -0.34 -0.55 8.47 7.95 1rq6A9 GLN 61 HA -0.01 0.02 0.47 -0.75 4.36 4.09 1rq6A9 GLN 61 HB2 0.01 0.14 0.08 -0.04 2.15 2.33 1rq6A9 GLN 61 HB3 0.03 -0.08 0.06 -0.04 2.02 2.00 1rq6A9 GLN 61 HG2 0.00 -0.08 0.01 -0.04 2.40 2.30 1rq6A9 GLN 61 HG3 -0.02 0.37 0.06 -0.04 2.39 2.75 1rq6A9 GLN 61 HE21 0.06 -0.03 -0.04 -0.04 6.97 6.92 1rq6A9 GLN 61 HE22 0.03 -0.01 -0.01 -0.04 7.69 7.66 1rq6A9 LYS 62 H -0.03 0.27 -0.58 -0.55 8.42 7.52 1rq6A9 LYS 62 HA -0.00 0.15 0.61 -0.75 4.32 4.32 1rq6A9 LYS 62 HB2 -0.03 -0.01 0.01 -0.04 1.87 1.80 1rq6A9 LYS 62 HB3 -0.03 0.12 0.12 -0.04 1.79 1.96 1rq6A9 LYS 62 HG2 -0.02 -0.01 0.05 -0.04 1.46 1.44 1rq6A9 LYS 62 HG3 -0.01 -0.01 0.04 -0.04 1.46 1.44 1rq6A9 LYS 62 HD2 -0.02 -0.04 0.02 -0.04 1.69 1.61 1rq6A9 LYS 62 HD3 -0.04 -0.02 0.01 -0.04 1.68 1.59 1rq6A9 LYS 62 HE2 -0.04 0.08 0.06 -0.04 2.99 3.04 1rq6A9 LYS 62 HE3 -0.03 -0.01 0.04 -0.04 2.99 2.95