============================================================================= 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 -6.949 5.770 -11.798 -99.200 -91.000 HIS 20 0.900 15.361 -1.546 0.149 -99.200 -91.000 PHE 24 1.000 9.760 -10.222 4.831 -99.200 -91.000 PHE 28 1.000 -2.763 -4.036 10.899 -99.200 -91.000 PHE 38 1.000 9.918 3.920 -3.271 -99.200 -91.000 HIS 45 0.900 -4.930 12.295 9.379 -99.200 -91.000 TYR 53 0.840 -6.602 -0.665 -0.749 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rq6A12 MET 1 HA 0.00 -0.07 0.16 -0.75 4.52 3.86 1rq6A12 MET 1 HB2 0.00 -0.08 0.10 -0.04 2.15 2.14 1rq6A12 MET 1 HB3 0.01 -0.03 0.06 -0.04 2.03 2.02 1rq6A12 MET 1 HG2 0.01 -0.05 -0.03 -0.04 2.63 2.52 1rq6A12 MET 1 HG3 0.01 0.20 -0.27 -0.04 2.56 2.46 1rq6A12 MET 1 HE3 0.01 -0.00 -0.00 -0.04 2.10 2.07 1rq6A12 GLY 2 H 0.00 0.03 0.08 -0.55 8.43 8.00 1rq6A12 GLY 2 HA2 0.00 0.08 0.56 -0.51 4.01 4.14 1rq6A12 GLY 2 HA3 0.00 -0.01 0.30 -0.51 4.01 3.79 1rq6A12 ASN 3 H 0.00 0.11 0.17 -0.55 8.53 8.27 1rq6A12 ASN 3 HA 0.01 0.15 0.78 -0.75 4.76 4.94 1rq6A12 ASN 3 HB2 0.01 0.06 0.09 -0.04 2.88 2.99 1rq6A12 ASN 3 HB3 0.00 -0.03 0.14 -0.04 2.79 2.86 1rq6A12 ASN 3 HD21 0.01 0.04 0.01 -0.04 7.03 7.05 1rq6A12 ASN 3 HD22 0.02 -0.02 -0.02 -0.04 7.74 7.68 1rq6A12 ILE 4 H 0.00 0.31 0.19 -0.55 8.25 8.21 1rq6A12 ILE 4 HA -0.01 0.06 0.68 -0.75 4.18 4.16 1rq6A12 ILE 4 HB -0.01 0.09 -0.29 -0.04 1.89 1.64 1rq6A12 ILE 4 HG12 -0.03 -0.03 -0.13 -0.04 1.49 1.27 1rq6A12 ILE 4 HG13 -0.02 -0.03 0.09 -0.04 1.21 1.21 1rq6A12 ILE 4 HG23 -0.00 0.02 -0.10 -0.04 0.93 0.81 1rq6A12 ILE 4 HD13 -0.02 0.00 -0.04 -0.04 0.88 0.79 1rq6A12 ARG 5 H -0.03 0.12 0.08 -0.55 8.46 8.08 1rq6A12 ARG 5 HA -0.07 -0.09 0.44 -0.75 4.34 3.86 1rq6A12 ARG 5 HB2 -0.07 0.02 -0.14 -0.04 1.90 1.68 1rq6A12 ARG 5 HB3 -0.04 0.32 0.02 -0.04 1.80 2.05 1rq6A12 ARG 5 HG2 -0.16 -0.02 -0.15 -0.04 1.67 1.30 1rq6A12 ARG 5 HG3 -0.25 -0.18 0.09 -0.04 1.67 1.29 1rq6A12 ARG 5 HD2 -0.05 0.09 -0.03 -0.04 3.22 3.19 1rq6A12 ARG 5 HD3 -0.34 -0.03 -0.01 -0.04 3.22 2.80 1rq6A12 THR 6 H -0.09 0.06 0.22 -0.55 8.28 7.92 1rq6A12 THR 6 HA -0.01 0.14 0.43 -0.75 4.39 4.20 1rq6A12 THR 6 HB 0.06 -0.04 0.17 -0.04 4.32 4.47 1rq6A12 THR 6 HG23 0.05 0.10 0.03 -0.04 1.22 1.35 1rq6A12 SER 7 H -0.21 0.14 0.19 -0.55 8.46 8.03 1rq6A12 SER 7 HA -0.07 0.15 0.16 -0.75 4.49 3.98 1rq6A12 SER 7 HB2 -0.37 0.07 0.04 -0.04 3.95 3.65 1rq6A12 SER 7 HB3 -0.13 0.11 0.08 -0.04 3.93 3.96 1rq6A12 PHE 8 H -0.21 0.07 -0.23 -0.55 8.34 7.41 1rq6A12 PHE 8 HA -0.01 0.15 0.40 -0.75 4.62 4.41 1rq6A12 PHE 8 HB2 -0.03 -0.05 0.10 -0.04 3.15 3.14 1rq6A12 PHE 8 HB3 -0.02 0.08 0.00 -0.04 3.06 3.08 1rq6A12 PHE 8 HD2 -0.01 0.03 -0.01 -0.04 7.28 7.25 1rq6A12 PHE 8 HE2 -0.00 0.05 -0.02 -0.04 7.38 7.37 1rq6A12 PHE 8 HZ -0.00 0.04 -0.01 -0.04 7.32 7.31 1rq6A12 VAL 9 H 0.09 0.14 -0.03 -0.55 8.24 7.89 1rq6A12 VAL 9 HA -0.03 0.09 0.45 -0.75 4.13 3.89 1rq6A12 VAL 9 HB -0.21 0.08 0.07 -0.04 2.12 2.02 1rq6A12 VAL 9 HG13 -0.47 0.01 -0.05 -0.04 0.97 0.42 1rq6A12 VAL 9 HG23 -0.06 0.00 0.04 -0.04 0.95 0.89 1rq6A12 LYS 10 H -0.00 0.25 -0.28 -0.55 8.42 7.83 1rq6A12 LYS 10 HA 0.07 0.07 0.33 -0.75 4.32 4.03 1rq6A12 LYS 10 HB2 0.05 0.19 0.07 -0.04 1.87 2.14 1rq6A12 LYS 10 HB3 0.01 -0.04 -0.01 -0.04 1.79 1.71 1rq6A12 LYS 10 HG2 0.03 0.01 -0.09 -0.04 1.46 1.37 1rq6A12 LYS 10 HG3 0.09 0.01 0.02 -0.04 1.46 1.54 1rq6A12 LYS 10 HD2 0.06 0.00 -0.08 -0.04 1.69 1.63 1rq6A12 LYS 10 HD3 0.01 -0.07 -0.12 -0.04 1.68 1.46 1rq6A12 LYS 10 HE2 0.04 0.03 -0.04 -0.04 2.99 2.97 1rq6A12 LYS 10 HE3 0.02 0.01 -0.06 -0.04 2.99 2.92 1rq6A12 ARG 11 H 0.02 0.41 -0.36 -0.55 8.46 7.98 1rq6A12 ARG 11 HA 0.02 0.05 0.51 -0.75 4.34 4.17 1rq6A12 ARG 11 HB2 0.02 0.04 0.16 -0.04 1.90 2.07 1rq6A12 ARG 11 HB3 0.07 0.11 0.19 -0.04 1.80 2.12 1rq6A12 ARG 11 HG2 0.04 -0.01 -0.16 -0.04 1.67 1.50 1rq6A12 ARG 11 HG3 0.02 -0.02 0.04 -0.04 1.67 1.67 1rq6A12 ARG 11 HD2 0.08 -0.01 -0.01 -0.04 3.22 3.24 1rq6A12 ARG 11 HD3 0.04 -0.00 -0.03 -0.04 3.22 3.20 1rq6A12 ILE 12 H 0.03 0.35 -0.20 -0.55 8.25 7.88 1rq6A12 ILE 12 HA 0.05 0.05 0.42 -0.75 4.18 3.94 1rq6A12 ILE 12 HB -0.00 0.14 0.19 -0.04 1.89 2.18 1rq6A12 ILE 12 HG12 0.03 -0.03 0.05 -0.04 1.49 1.50 1rq6A12 ILE 12 HG13 0.04 0.35 0.18 -0.04 1.21 1.74 1rq6A12 ILE 12 HG23 0.03 -0.01 -0.07 -0.04 0.93 0.84 1rq6A12 ILE 12 HD13 -0.00 -0.04 -0.01 -0.04 0.88 0.79 1rq6A12 ALA 13 H 0.02 0.45 -0.15 -0.55 8.40 8.18 1rq6A12 ALA 13 HA 0.05 0.03 0.42 -0.75 4.34 4.09 1rq6A12 ALA 13 HB3 0.08 0.03 0.05 -0.04 1.41 1.53 1rq6A12 LYS 14 H 0.03 0.35 -0.33 -0.55 8.42 7.91 1rq6A12 LYS 14 HA 0.00 0.03 0.31 -0.75 4.32 3.92 1rq6A12 LYS 14 HB2 0.01 0.14 0.15 -0.04 1.87 2.13 1rq6A12 LYS 14 HB3 0.01 0.05 0.13 -0.04 1.79 1.94 1rq6A12 LYS 14 HG2 -0.01 0.00 0.02 -0.04 1.46 1.43 1rq6A12 LYS 14 HG3 -0.00 -0.04 -0.02 -0.04 1.46 1.36 1rq6A12 LYS 14 HD2 -0.01 -0.03 -0.09 -0.04 1.69 1.52 1rq6A12 LYS 14 HD3 -0.02 0.03 -0.31 -0.04 1.68 1.33 1rq6A12 LYS 14 HE2 -0.02 0.02 -0.05 -0.04 2.99 2.90 1rq6A12 LYS 14 HE3 -0.01 -0.02 -0.04 -0.04 2.99 2.88 1rq6A12 GLU 15 H 0.02 0.52 -0.29 -0.55 8.60 8.30 1rq6A12 GLU 15 HA -0.06 0.03 0.44 -0.75 4.29 3.94 1rq6A12 GLU 15 HB2 0.03 0.02 0.10 -0.04 2.09 2.20 1rq6A12 GLU 15 HB3 0.08 0.10 0.11 -0.04 1.99 2.23 1rq6A12 GLU 15 HG2 0.16 0.02 -0.12 -0.04 2.34 2.36 1rq6A12 GLU 15 HG3 0.03 -0.03 0.05 -0.04 2.34 2.35 1rq6A12 MET 16 H 0.05 0.33 -0.25 -0.55 8.47 8.05 1rq6A12 MET 16 HA 0.38 0.04 0.43 -0.75 4.52 4.61 1rq6A12 MET 16 HB2 0.16 -0.07 0.05 -0.04 2.15 2.26 1rq6A12 MET 16 HB3 0.08 0.08 0.14 -0.04 2.03 2.29 1rq6A12 MET 16 HG2 0.12 -0.02 -0.29 -0.04 2.63 2.40 1rq6A12 MET 16 HG3 0.26 0.17 -0.13 -0.04 2.56 2.82 1rq6A12 MET 16 HE3 0.07 -0.02 0.08 -0.04 2.10 2.19 1rq6A12 ILE 17 H -0.01 0.48 -0.13 -0.55 8.25 8.05 1rq6A12 ILE 17 HA -0.00 -0.01 0.41 -0.75 4.18 3.82 1rq6A12 ILE 17 HB -0.01 0.05 -0.00 -0.04 1.89 1.88 1rq6A12 ILE 17 HG12 0.01 -0.11 -0.04 -0.04 1.49 1.30 1rq6A12 ILE 17 HG13 0.02 0.31 0.07 -0.04 1.21 1.57 1rq6A12 ILE 17 HG23 0.00 -0.03 -0.09 -0.04 0.93 0.77 1rq6A12 ILE 17 HD13 0.01 -0.05 -0.10 -0.04 0.88 0.70 1rq6A12 GLU 18 H -0.19 0.08 -0.97 -0.55 8.60 6.97 1rq6A12 GLU 18 HA -0.10 -0.05 0.32 -0.75 4.29 3.72 1rq6A12 GLU 18 HB2 -0.15 0.09 0.18 -0.04 2.09 2.16 1rq6A12 GLU 18 HB3 -0.38 0.10 0.11 -0.04 1.99 1.78 1rq6A12 GLU 18 HG2 -0.12 -0.06 0.00 -0.04 2.34 2.12 1rq6A12 GLU 18 HG3 -0.12 -0.01 -0.08 -0.04 2.34 2.08 1rq6A12 THR 19 H -0.07 0.12 0.12 -0.55 8.28 7.90 1rq6A12 THR 19 HA -0.05 -0.04 0.38 -0.75 4.39 3.92 1rq6A12 THR 19 HB -0.10 0.23 0.09 -0.04 4.32 4.49 1rq6A12 THR 19 HG23 -0.05 -0.02 -0.09 -0.04 1.22 1.02 1rq6A12 HIS 20 H 0.01 0.65 0.16 -0.55 8.41 8.69 1rq6A12 HIS 20 HA 0.02 0.04 0.40 -0.75 4.63 4.34 1rq6A12 HIS 20 HB2 0.06 -0.01 0.10 -0.04 3.26 3.37 1rq6A12 HIS 20 HB3 0.07 0.05 0.04 -0.04 3.20 3.32 1rq6A12 HIS 20 HD2 0.06 -0.05 -0.06 -0.04 6.97 6.87 1rq6A12 HIS 20 HE1 0.05 -0.04 0.01 -0.04 7.75 7.72 1rq6A12 PRO 21 HA 0.12 -0.09 0.45 -0.51 4.44 4.40 1rq6A12 PRO 21 HB2 0.03 0.06 0.07 -0.04 2.28 2.40 1rq6A12 PRO 21 HB3 0.03 -0.14 0.10 -0.04 2.02 1.97 1rq6A12 PRO 21 HG2 0.04 0.24 0.12 -0.04 2.03 2.38 1rq6A12 PRO 21 HG3 0.07 -0.02 0.12 -0.04 2.03 2.17 1rq6A12 PRO 21 HD2 -0.00 0.25 -0.32 -0.04 3.68 3.56 1rq6A12 PRO 21 HD3 0.14 0.06 0.14 -0.04 3.65 3.95 1rq6A12 GLY 22 H 0.19 0.01 0.18 -0.55 8.43 8.27 1rq6A12 GLY 22 HA2 0.10 0.30 0.73 -0.51 4.01 4.63 1rq6A12 GLY 22 HA3 0.22 -0.01 0.26 -0.51 4.01 3.97 1rq6A12 LYS 23 H 0.05 -0.02 -0.06 -0.55 8.42 7.83 1rq6A12 LYS 23 HA -0.13 -0.11 0.35 -0.75 4.32 3.67 1rq6A12 LYS 23 HB2 -0.03 -0.02 0.02 -0.04 1.87 1.80 1rq6A12 LYS 23 HB3 -0.02 -0.00 -0.04 -0.04 1.79 1.68 1rq6A12 LYS 23 HG2 0.03 0.05 -0.48 -0.04 1.46 1.02 1rq6A12 LYS 23 HG3 0.03 0.12 0.20 -0.04 1.46 1.77 1rq6A12 LYS 23 HD2 -0.01 -0.05 -0.04 -0.04 1.69 1.55 1rq6A12 LYS 23 HD3 -0.00 -0.02 -0.09 -0.04 1.68 1.53 1rq6A12 LYS 23 HE2 0.01 0.04 -0.07 -0.04 2.99 2.93 1rq6A12 LYS 23 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 1rq6A12 PHE 24 H -0.56 -0.03 0.07 -0.55 8.34 7.27 1rq6A12 PHE 24 HA -0.01 0.31 0.89 -0.75 4.62 5.06 1rq6A12 PHE 24 HB2 -0.00 -0.01 0.10 -0.04 3.15 3.20 1rq6A12 PHE 24 HB3 -0.00 0.15 -0.16 -0.04 3.06 3.00 1rq6A12 PHE 24 HD2 0.00 0.00 -0.24 -0.04 7.28 7.01 1rq6A12 PHE 24 HE2 0.01 -0.00 -0.03 -0.04 7.38 7.32 1rq6A12 PHE 24 HZ 0.01 0.02 -0.03 -0.04 7.32 7.29 1rq6A12 THR 25 H -0.33 0.06 0.12 -0.55 8.28 7.59 1rq6A12 THR 25 HA -0.04 0.24 0.80 -0.75 4.39 4.64 1rq6A12 THR 25 HB -0.26 -0.08 0.05 -0.04 4.32 4.00 1rq6A12 THR 25 HG23 -0.04 -0.02 0.05 -0.04 1.22 1.17 1rq6A12 ASP 26 H -0.06 0.21 0.09 -0.55 8.40 8.09 1rq6A12 ASP 26 HA -0.13 0.22 0.76 -0.75 4.63 4.73 1rq6A12 ASP 26 HB2 -0.09 0.05 0.16 -0.04 2.71 2.79 1rq6A12 ASP 26 HB3 -0.06 0.06 -0.04 -0.04 2.70 2.62 1rq6A12 ASP 27 H -0.11 0.05 -0.35 -0.55 8.40 7.45 1rq6A12 ASP 27 HA -0.04 0.29 0.82 -0.75 4.63 4.95 1rq6A12 ASP 27 HB2 -0.01 0.11 0.04 -0.04 2.71 2.81 1rq6A12 ASP 27 HB3 -0.02 -0.08 0.04 -0.04 2.70 2.60 1rq6A12 PHE 28 H 0.24 0.24 0.18 -0.55 8.34 8.45 1rq6A12 PHE 28 HA -0.02 0.14 0.47 -0.75 4.62 4.45 1rq6A12 PHE 28 HB2 -0.01 0.01 0.12 -0.04 3.15 3.23 1rq6A12 PHE 28 HB3 -0.01 0.04 0.04 -0.04 3.06 3.09 1rq6A12 PHE 28 HD2 -0.01 -0.04 0.05 -0.04 7.28 7.24 1rq6A12 PHE 28 HE2 -0.01 0.03 0.01 -0.04 7.38 7.38 1rq6A12 PHE 28 HZ -0.01 0.04 -0.00 -0.04 7.32 7.31 1rq6A12 ASP 29 H 0.09 0.08 -0.15 -0.55 8.40 7.87 1rq6A12 ASP 29 HA 0.05 0.15 0.51 -0.75 4.63 4.58 1rq6A12 ASP 29 HB2 0.04 0.03 0.08 -0.04 2.71 2.82 1rq6A12 ASP 29 HB3 0.02 -0.02 0.00 -0.04 2.70 2.66 1rq6A12 THR 30 H -0.04 0.08 -0.52 -0.55 8.28 7.25 1rq6A12 THR 30 HA -0.12 0.10 0.41 -0.75 4.39 4.03 1rq6A12 THR 30 HB -0.15 0.25 0.11 -0.04 4.32 4.48 1rq6A12 THR 30 HG23 -0.33 0.03 0.03 -0.04 1.22 0.91 1rq6A12 ASN 31 H -0.08 0.29 -0.08 -0.55 8.53 8.12 1rq6A12 ASN 31 HA -0.05 0.08 0.40 -0.75 4.76 4.43 1rq6A12 ASN 31 HB2 -0.02 0.02 0.17 -0.04 2.88 3.01 1rq6A12 ASN 31 HB3 -0.10 0.01 0.12 -0.04 2.79 2.78 1rq6A12 ASN 31 HD21 -0.23 0.03 -0.02 -0.04 7.03 6.77 1rq6A12 ASN 31 HD22 0.06 -0.05 -0.06 -0.04 7.74 7.65 1rq6A12 LYS 32 H 0.01 0.32 -0.41 -0.55 8.42 7.79 1rq6A12 LYS 32 HA 0.02 0.04 0.48 -0.75 4.32 4.11 1rq6A12 LYS 32 HB2 0.04 0.04 0.11 -0.04 1.87 2.02 1rq6A12 LYS 32 HB3 0.02 0.16 0.13 -0.04 1.79 2.05 1rq6A12 LYS 32 HG2 0.01 0.00 -0.09 -0.04 1.46 1.34 1rq6A12 LYS 32 HG3 0.02 -0.03 0.01 -0.04 1.46 1.42 1rq6A12 LYS 32 HD2 0.01 -0.00 -0.03 -0.04 1.69 1.62 1rq6A12 LYS 32 HD3 0.02 -0.05 -0.00 -0.04 1.68 1.61 1rq6A12 LYS 32 HE2 0.01 0.14 -0.05 -0.04 2.99 3.05 1rq6A12 LYS 32 HE3 0.01 0.00 -0.14 -0.04 2.99 2.82 1rq6A12 LYS 33 H -0.01 0.39 -0.21 -0.55 8.42 8.04 1rq6A12 LYS 33 HA -0.00 0.05 0.41 -0.75 4.32 4.02 1rq6A12 LYS 33 HB2 -0.02 0.12 0.22 -0.04 1.87 2.14 1rq6A12 LYS 33 HB3 -0.03 0.03 0.07 -0.04 1.79 1.82 1rq6A12 LYS 33 HG2 0.01 -0.01 0.04 -0.04 1.46 1.46 1rq6A12 LYS 33 HG3 0.02 -0.04 0.01 -0.04 1.46 1.41 1rq6A12 LYS 33 HD2 0.02 -0.00 -0.09 -0.04 1.69 1.57 1rq6A12 LYS 33 HD3 -0.01 0.01 0.05 -0.04 1.68 1.69 1rq6A12 LYS 33 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.95 1rq6A12 LYS 33 HE3 0.07 -0.03 -0.02 -0.04 2.99 2.97 1rq6A12 LEU 34 H -0.02 0.33 -0.29 -0.55 8.37 7.84 1rq6A12 LEU 34 HA 0.01 0.06 0.44 -0.75 4.35 4.11 1rq6A12 LEU 34 HB2 -0.00 0.07 0.16 -0.04 1.64 1.83 1rq6A12 LEU 34 HB3 0.01 0.05 0.02 -0.04 1.64 1.68 1rq6A12 LEU 34 HG -0.07 0.37 0.01 -0.04 1.64 1.90 1rq6A12 LEU 34 HD13 -0.06 -0.02 -0.05 -0.04 0.93 0.76 1rq6A12 LEU 34 HD23 -0.04 -0.03 0.01 -0.04 0.89 0.78 1rq6A12 VAL 35 H 0.01 0.46 -0.05 -0.55 8.24 8.12 1rq6A12 VAL 35 HA 0.05 0.27 0.61 -0.75 4.13 4.30 1rq6A12 VAL 35 HB 0.02 0.04 0.13 -0.04 2.12 2.26 1rq6A12 VAL 35 HG13 0.01 -0.03 0.03 -0.04 0.97 0.94 1rq6A12 VAL 35 HG23 0.03 0.06 0.10 -0.04 0.95 1.10 1rq6A12 GLU 36 H 0.00 0.35 -0.33 -0.55 8.60 8.07 1rq6A12 GLU 36 HA -0.01 0.01 0.48 -0.75 4.29 4.02 1rq6A12 GLU 36 HB2 -0.01 -0.02 0.09 -0.04 2.09 2.11 1rq6A12 GLU 36 HB3 -0.01 0.07 0.11 -0.04 1.99 2.11 1rq6A12 GLU 36 HG2 -0.02 0.04 -0.05 -0.04 2.34 2.27 1rq6A12 GLU 36 HG3 -0.01 -0.05 0.06 -0.04 2.34 2.29 1rq6A12 GLU 37 H 0.00 0.11 -0.58 -0.55 8.60 7.59 1rq6A12 GLU 37 HA -0.09 -0.00 0.54 -0.75 4.29 3.99 1rq6A12 GLU 37 HB2 -0.04 0.13 0.19 -0.04 2.09 2.34 1rq6A12 GLU 37 HB3 0.03 0.11 0.23 -0.04 1.99 2.31 1rq6A12 GLU 37 HG2 -0.14 -0.08 -0.10 -0.04 2.34 1.97 1rq6A12 GLU 37 HG3 -0.37 0.00 -0.05 -0.04 2.34 1.88 1rq6A12 PHE 38 H 0.12 0.63 0.19 -0.55 8.34 8.73 1rq6A12 PHE 38 HA -0.00 0.11 0.92 -0.75 4.62 4.89 1rq6A12 PHE 38 HB2 0.03 -0.05 -0.00 -0.04 3.15 3.08 1rq6A12 PHE 38 HB3 0.02 0.16 0.20 -0.04 3.06 3.40 1rq6A12 PHE 38 HD2 0.03 -0.08 -0.02 -0.04 7.28 7.18 1rq6A12 PHE 38 HE2 0.03 -0.10 -0.06 -0.04 7.38 7.20 1rq6A12 PHE 38 HZ 0.02 -0.10 0.02 -0.04 7.32 7.22 1rq6A12 SER 39 H -0.84 0.24 0.21 -0.55 8.46 7.53 1rq6A12 SER 39 HA 0.00 0.05 0.73 -0.75 4.49 4.52 1rq6A12 SER 39 HB2 -0.06 -0.07 -0.00 -0.04 3.95 3.77 1rq6A12 SER 39 HB3 -0.04 0.37 -0.13 -0.04 3.93 4.09 1rq6A12 THR 40 H -0.02 0.21 0.14 -0.55 8.28 8.06 1rq6A12 THR 40 HA -0.09 0.13 0.87 -0.75 4.39 4.54 1rq6A12 THR 40 HB 0.03 -0.03 0.11 -0.04 4.32 4.39 1rq6A12 THR 40 HG23 0.01 -0.01 -0.05 -0.04 1.22 1.13 1rq6A12 VAL 41 H -0.05 0.14 0.04 -0.55 8.24 7.82 1rq6A12 VAL 41 HA -0.02 0.00 0.34 -0.75 4.13 3.70 1rq6A12 VAL 41 HB -0.01 0.26 0.14 -0.04 2.12 2.46 1rq6A12 VAL 41 HG13 -0.01 0.02 -0.03 -0.04 0.97 0.91 1rq6A12 VAL 41 HG23 -0.01 -0.01 -0.17 -0.04 0.95 0.72 1rq6A12 SER 42 H -0.02 0.11 0.08 -0.55 8.46 8.09 1rq6A12 SER 42 HA -0.02 0.11 0.56 -0.75 4.49 4.39 1rq6A12 SER 42 HB2 -0.01 -0.03 0.19 -0.04 3.95 4.05 1rq6A12 SER 42 HB3 -0.02 0.05 0.02 -0.04 3.93 3.94 1rq6A12 THR 43 H -0.02 0.29 0.19 -0.55 8.28 8.19 1rq6A12 THR 43 HA -0.00 -0.00 0.53 -0.75 4.39 4.16 1rq6A12 THR 43 HB -0.00 -0.26 -0.01 -0.04 4.32 4.00 1rq6A12 THR 43 HG23 -0.00 0.10 -0.05 -0.04 1.22 1.23 1rq6A12 LYS 44 H -0.01 0.17 0.22 -0.55 8.42 8.25 1rq6A12 LYS 44 HA -0.08 0.30 0.91 -0.75 4.32 4.69 1rq6A12 LYS 44 HB2 -0.02 0.11 0.06 -0.04 1.87 1.98 1rq6A12 LYS 44 HB3 0.01 -0.19 0.25 -0.04 1.79 1.83 1rq6A12 LYS 44 HG2 -0.00 0.04 0.02 -0.04 1.46 1.47 1rq6A12 LYS 44 HG3 -0.26 -0.00 -0.10 -0.04 1.46 1.06 1rq6A12 LYS 44 HD2 -0.12 0.02 0.08 -0.04 1.69 1.63 1rq6A12 LYS 44 HD3 -0.05 0.03 -0.00 -0.04 1.68 1.61 1rq6A12 LYS 44 HE2 -0.13 -0.01 -0.02 -0.04 2.99 2.79 1rq6A12 LYS 44 HE3 -0.06 0.03 0.00 -0.04 2.99 2.92 1rq6A12 HIS 45 H 0.06 0.21 0.17 -0.55 8.41 8.31 1rq6A12 HIS 45 HA 0.01 0.22 0.87 -0.75 4.63 4.98 1rq6A12 HIS 45 HB2 0.00 0.02 0.11 -0.04 3.26 3.36 1rq6A12 HIS 45 HB3 0.01 0.04 0.19 -0.04 3.20 3.40 1rq6A12 HIS 45 HD2 0.01 -0.01 0.04 -0.04 6.97 6.97 1rq6A12 HIS 45 HE1 0.00 0.03 -0.02 -0.04 7.75 7.72 1rq6A12 LEU 46 H 0.03 -0.03 -0.21 -0.55 8.37 7.62 1rq6A12 LEU 46 HA 0.04 0.24 0.83 -0.75 4.35 4.71 1rq6A12 LEU 46 HB2 0.02 0.04 0.07 -0.04 1.64 1.73 1rq6A12 LEU 46 HB3 0.01 -0.04 0.07 -0.04 1.64 1.65 1rq6A12 LEU 46 HG 0.01 -0.00 -0.08 -0.04 1.64 1.53 1rq6A12 LEU 46 HD13 0.01 0.00 0.06 -0.04 0.93 0.96 1rq6A12 LEU 46 HD23 0.01 0.04 -0.03 -0.04 0.89 0.87 1rq6A12 ARG 47 H 0.01 0.07 -0.33 -0.55 8.46 7.66 1rq6A12 ARG 47 HA 0.02 0.14 0.29 -0.75 4.34 4.03 1rq6A12 ARG 47 HB2 -0.01 0.07 0.04 -0.04 1.90 1.96 1rq6A12 ARG 47 HB3 -0.01 0.09 0.02 -0.04 1.80 1.86 1rq6A12 ARG 47 HG2 0.01 -0.04 -0.23 -0.04 1.67 1.37 1rq6A12 ARG 47 HG3 0.01 0.01 0.03 -0.04 1.67 1.68 1rq6A12 ARG 47 HD2 -0.00 0.01 -0.02 -0.04 3.22 3.16 1rq6A12 ARG 47 HD3 -0.01 0.06 0.03 -0.04 3.22 3.25 1rq6A12 ASN 48 H 0.03 0.16 -0.21 -0.55 8.53 7.97 1rq6A12 ASN 48 HA 0.06 0.07 0.32 -0.75 4.76 4.46 1rq6A12 ASN 48 HB2 0.07 0.04 0.00 -0.04 2.88 2.95 1rq6A12 ASN 48 HB3 0.03 0.06 0.07 -0.04 2.79 2.91 1rq6A12 ASN 48 HD21 0.09 0.01 -0.04 -0.04 7.03 7.05 1rq6A12 ASN 48 HD22 0.15 0.05 -0.01 -0.04 7.74 7.88 1rq6A12 LYS 49 H 0.06 0.08 -0.59 -0.55 8.42 7.42 1rq6A12 LYS 49 HA 0.10 0.08 0.41 -0.75 4.32 4.15 1rq6A12 LYS 49 HB2 0.04 0.13 0.10 -0.04 1.87 2.10 1rq6A12 LYS 49 HB3 0.03 -0.00 -0.01 -0.04 1.79 1.77 1rq6A12 LYS 49 HG2 0.07 -0.01 0.01 -0.04 1.46 1.49 1rq6A12 LYS 49 HG3 0.04 0.03 0.07 -0.04 1.46 1.56 1rq6A12 LYS 49 HD2 0.05 0.00 0.01 -0.04 1.69 1.72 1rq6A12 LYS 49 HD3 0.08 -0.03 -0.02 -0.04 1.68 1.67 1rq6A12 LYS 49 HE2 0.05 -0.01 -0.01 -0.04 2.99 2.98 1rq6A12 LYS 49 HE3 0.03 0.02 0.02 -0.04 2.99 3.01 1rq6A12 ILE 50 H 0.05 0.46 -0.10 -0.55 8.25 8.11 1rq6A12 ILE 50 HA 0.06 0.04 0.38 -0.75 4.18 3.91 1rq6A12 ILE 50 HB 0.04 0.05 0.17 -0.04 1.89 2.11 1rq6A12 ILE 50 HG12 0.01 -0.05 0.01 -0.04 1.49 1.41 1rq6A12 ILE 50 HG13 0.02 0.22 0.13 -0.04 1.21 1.54 1rq6A12 ILE 50 HG23 0.05 0.00 -0.10 -0.04 0.93 0.84 1rq6A12 ILE 50 HD13 0.03 -0.01 -0.03 -0.04 0.88 0.82 1rq6A12 ALA 51 H 0.06 0.73 0.01 -0.55 8.40 8.65 1rq6A12 ALA 51 HA 0.04 0.05 0.35 -0.75 4.34 4.03 1rq6A12 ALA 51 HB3 0.06 -0.01 0.02 -0.04 1.41 1.44 1rq6A12 GLY 52 H 0.10 0.48 -0.23 -0.55 8.43 8.24 1rq6A12 GLY 52 HA2 0.07 -0.02 0.41 -0.51 4.01 3.96 1rq6A12 GLY 52 HA3 0.13 0.13 0.32 -0.51 4.01 4.08 1rq6A12 TYR 53 H 0.18 0.47 -0.31 -0.55 8.29 8.07 1rq6A12 TYR 53 HA 0.00 0.01 0.42 -0.75 4.56 4.23 1rq6A12 TYR 53 HB2 0.02 0.32 0.19 -0.04 3.06 3.55 1rq6A12 TYR 53 HB3 0.01 0.02 0.04 -0.04 2.98 3.02 1rq6A12 TYR 53 HD2 0.01 0.02 -0.05 -0.04 7.15 7.09 1rq6A12 TYR 53 HE2 0.01 -0.00 -0.04 -0.04 6.85 6.78 1rq6A12 ILE 54 H 0.09 0.62 -0.15 -0.55 8.25 8.27 1rq6A12 ILE 54 HA 0.04 0.03 0.45 -0.75 4.18 3.95 1rq6A12 ILE 54 HB -0.01 0.16 0.23 -0.04 1.89 2.23 1rq6A12 ILE 54 HG12 0.04 -0.03 0.03 -0.04 1.49 1.49 1rq6A12 ILE 54 HG13 0.07 0.33 0.05 -0.04 1.21 1.62 1rq6A12 ILE 54 HG23 -0.03 -0.01 -0.13 -0.04 0.93 0.72 1rq6A12 ILE 54 HD13 0.03 -0.02 -0.04 -0.04 0.88 0.81 1rq6A12 THR 55 H -0.09 0.47 -0.06 -0.55 8.28 8.05 1rq6A12 THR 55 HA -0.15 0.02 0.42 -0.75 4.39 3.93 1rq6A12 THR 55 HB -0.37 0.02 -0.06 -0.04 4.32 3.87 1rq6A12 THR 55 HG23 -0.33 -0.05 -0.12 -0.04 1.22 0.69 1rq6A12 ARG 56 H -0.13 0.39 -0.39 -0.55 8.46 7.78 1rq6A12 ARG 56 HA -0.14 0.01 0.40 -0.75 4.34 3.86 1rq6A12 ARG 56 HB2 -0.20 0.14 0.13 -0.04 1.90 1.93 1rq6A12 ARG 56 HB3 -0.46 0.12 0.17 -0.04 1.80 1.59 1rq6A12 ARG 56 HG2 -0.39 -0.04 -0.03 -0.04 1.67 1.18 1rq6A12 ARG 56 HG3 -0.25 -0.01 -0.09 -0.04 1.67 1.28 1rq6A12 ARG 56 HD2 -0.10 -0.01 0.03 -0.04 3.22 3.09 1rq6A12 ARG 56 HD3 -0.09 -0.01 -0.01 -0.04 3.22 3.07 1rq6A12 ILE 57 H -0.15 0.71 -0.09 -0.55 8.25 8.18 1rq6A12 ILE 57 HA -0.10 0.01 0.41 -0.75 4.18 3.74 1rq6A12 ILE 57 HB -0.02 0.16 0.17 -0.04 1.89 2.15 1rq6A12 ILE 57 HG12 0.00 -0.08 0.02 -0.04 1.49 1.40 1rq6A12 ILE 57 HG13 -0.06 0.30 0.11 -0.04 1.21 1.52 1rq6A12 ILE 57 HG23 -0.00 -0.02 -0.09 -0.04 0.93 0.78 1rq6A12 ILE 57 HD13 0.17 -0.03 -0.03 -0.04 0.88 0.94 1rq6A12 ILE 58 H -0.08 0.47 -0.24 -0.55 8.25 7.85 1rq6A12 ILE 58 HA -0.04 0.05 0.39 -0.75 4.18 3.82 1rq6A12 ILE 58 HB -0.10 0.13 0.18 -0.04 1.89 2.07 1rq6A12 ILE 58 HG12 -0.05 0.00 -0.02 -0.04 1.49 1.37 1rq6A12 ILE 58 HG13 -0.07 0.35 0.06 -0.04 1.21 1.51 1rq6A12 ILE 58 HG23 -0.06 -0.01 -0.20 -0.04 0.93 0.62 1rq6A12 ILE 58 HD13 -0.10 -0.05 -0.07 -0.04 0.88 0.62 1rq6A12 SER 59 H -0.09 0.61 -0.08 -0.55 8.46 8.35 1rq6A12 SER 59 HA -0.05 -0.03 0.40 -0.75 4.49 4.06 1rq6A12 SER 59 HB2 -0.05 -0.04 0.08 -0.04 3.95 3.90 1rq6A12 SER 59 HB3 -0.07 -0.05 0.12 -0.04 3.93 3.88 1rq6A12 GLN 60 H -0.07 0.20 -0.70 -0.55 8.47 7.36 1rq6A12 GLN 60 HA -0.04 0.07 0.61 -0.75 4.36 4.25 1rq6A12 GLN 60 HB2 -0.08 0.01 0.05 -0.04 2.15 2.09 1rq6A12 GLN 60 HB3 -0.06 0.08 0.17 -0.04 2.02 2.17 1rq6A12 GLN 60 HG2 -0.03 0.03 -0.18 -0.04 2.40 2.18 1rq6A12 GLN 60 HG3 -0.04 -0.03 0.02 -0.04 2.39 2.30 1rq6A12 GLN 60 HE21 -0.01 0.03 -0.06 -0.04 6.97 6.88 1rq6A12 GLN 60 HE22 -0.00 -0.08 -0.05 -0.04 7.69 7.52 1rq6A12 GLN 61 H -0.04 0.56 0.02 -0.55 8.47 8.47 1rq6A12 GLN 61 HA -0.02 0.02 0.45 -0.75 4.36 4.05 1rq6A12 GLN 61 HB2 -0.02 -0.04 0.09 -0.04 2.15 2.14 1rq6A12 GLN 61 HB3 -0.02 0.03 0.14 -0.04 2.02 2.13 1rq6A12 GLN 61 HG2 -0.01 0.01 -0.19 -0.04 2.40 2.17 1rq6A12 GLN 61 HG3 -0.01 -0.04 0.04 -0.04 2.39 2.34 1rq6A12 GLN 61 HE21 -0.00 -0.02 -0.02 -0.04 6.97 6.89 1rq6A12 GLN 61 HE22 -0.00 -0.01 -0.03 -0.04 7.69 7.61 1rq6A12 LYS 62 H -0.03 0.45 -0.17 -0.55 8.42 8.13 1rq6A12 LYS 62 HA -0.01 0.18 0.64 -0.75 4.32 4.38 1rq6A12 LYS 62 HB2 -0.01 -0.02 -0.04 -0.04 1.87 1.76 1rq6A12 LYS 62 HB3 -0.02 0.04 0.03 -0.04 1.79 1.80 1rq6A12 LYS 62 HG2 -0.01 -0.02 0.01 -0.04 1.46 1.41 1rq6A12 LYS 62 HG3 -0.01 0.01 0.02 -0.04 1.46 1.44 1rq6A12 LYS 62 HD2 -0.00 0.02 -0.04 -0.04 1.69 1.63 1rq6A12 LYS 62 HD3 -0.01 -0.04 -0.04 -0.04 1.68 1.56 1rq6A12 LYS 62 HE2 0.00 -0.03 -0.02 -0.04 2.99 2.91 1rq6A12 LYS 62 HE3 -0.00 -0.02 -0.01 -0.04 2.99 2.92