============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. PHE 8 1.000 19.957 6.700 -3.269 -99.200 -91.000 TRP 14 1.040 15.230 -1.522 5.428 -99.200 -91.000 TRP6 14 1.020 13.215 -2.124 6.496 -99.200 -91.000 TYR 28 0.840 9.328 6.958 0.109 -99.200 -91.000 TYR 31 0.840 3.865 6.866 -7.015 -99.200 -91.000 HIS 49 0.900 -5.280 1.540 2.950 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yqpA19 GLY 1 HA2 0.00 -0.03 0.13 -0.51 4.01 3.60 2yqpA19 GLY 1 HA3 0.00 -0.13 0.23 -0.51 4.01 3.60 2yqpA19 SER 2 H 0.00 0.04 0.10 -0.55 8.46 8.06 2yqpA19 SER 2 HA -0.00 -0.06 0.33 -0.75 4.49 4.00 2yqpA19 SER 2 HB2 -0.01 -0.07 -0.10 -0.04 3.95 3.74 2yqpA19 SER 2 HB3 -0.01 0.25 0.11 -0.04 3.93 4.24 2yqpA19 SER 3 H 0.00 -0.09 -0.06 -0.55 8.46 7.77 2yqpA19 SER 3 HA 0.00 0.25 0.60 -0.75 4.49 4.59 2yqpA19 SER 3 HB2 0.01 0.01 -0.06 -0.04 3.95 3.86 2yqpA19 SER 3 HB3 0.00 0.08 0.01 -0.04 3.93 3.98 2yqpA19 GLY 4 H 0.01 -0.14 0.10 -0.55 8.43 7.86 2yqpA19 GLY 4 HA2 0.02 0.28 0.88 -0.51 4.01 4.68 2yqpA19 GLY 4 HA3 0.03 -0.02 0.26 -0.51 4.01 3.77 2yqpA19 SER 5 H 0.02 -0.16 0.07 -0.55 8.46 7.85 2yqpA19 SER 5 HA 0.08 0.04 0.47 -0.75 4.49 4.32 2yqpA19 SER 5 HB2 0.01 -0.02 0.06 -0.04 3.95 3.97 2yqpA19 SER 5 HB3 0.03 0.02 0.01 -0.04 3.93 3.94 2yqpA19 SER 6 H -0.10 -0.04 0.11 -0.55 8.46 7.88 2yqpA19 SER 6 HA -0.10 0.25 0.83 -0.75 4.49 4.72 2yqpA19 SER 6 HB2 -0.32 0.04 -0.03 -0.04 3.95 3.60 2yqpA19 SER 6 HB3 -0.14 0.10 -0.03 -0.04 3.93 3.83 2yqpA19 GLY 7 H -0.71 0.02 0.05 -0.55 8.43 7.26 2yqpA19 GLY 7 HA2 -0.13 -0.03 0.39 -0.51 4.01 3.73 2yqpA19 GLY 7 HA3 -0.17 0.24 0.76 -0.51 4.01 4.34 2yqpA19 PHE 8 H 0.06 0.10 0.18 -0.55 8.34 8.14 2yqpA19 PHE 8 HA -0.01 0.27 0.89 -0.75 4.62 5.01 2yqpA19 PHE 8 HB2 -0.03 0.02 0.08 -0.04 3.15 3.17 2yqpA19 PHE 8 HB3 -0.03 -0.13 0.18 -0.04 3.06 3.03 2yqpA19 PHE 8 HD2 -0.02 0.01 0.04 -0.04 7.28 7.27 2yqpA19 PHE 8 HE2 -0.02 0.04 0.01 -0.04 7.38 7.37 2yqpA19 PHE 8 HZ -0.01 0.11 0.00 -0.04 7.32 7.37 2yqpA19 SER 9 H 0.16 0.09 0.15 -0.55 8.46 8.31 2yqpA19 SER 9 HA 0.06 0.13 0.51 -0.75 4.49 4.43 2yqpA19 SER 9 HB2 0.03 0.04 -0.34 -0.04 3.95 3.63 2yqpA19 SER 9 HB3 0.03 0.02 0.08 -0.04 3.93 4.01 2yqpA19 LYS 10 H 0.07 -0.01 0.13 -0.55 8.42 8.05 2yqpA19 LYS 10 HA -0.00 0.25 0.70 -0.75 4.32 4.52 2yqpA19 LYS 10 HB2 -0.04 -0.04 0.01 -0.04 1.87 1.76 2yqpA19 LYS 10 HB3 -0.04 0.07 -0.12 -0.04 1.79 1.66 2yqpA19 LYS 10 HG2 0.07 -0.19 0.01 -0.04 1.46 1.31 2yqpA19 LYS 10 HG3 0.03 0.06 0.00 -0.04 1.46 1.51 2yqpA19 LYS 10 HD2 -0.01 0.04 -0.02 -0.04 1.69 1.66 2yqpA19 LYS 10 HD3 0.01 0.05 -0.08 -0.04 1.68 1.63 2yqpA19 LYS 10 HE2 0.05 -0.01 -0.03 -0.04 2.99 2.96 2yqpA19 LYS 10 HE3 0.04 0.01 -0.01 -0.04 2.99 2.99 2yqpA19 THR 11 H -0.02 0.02 -0.03 -0.55 8.28 7.70 2yqpA19 THR 11 HA -0.02 0.05 0.35 -0.75 4.39 4.02 2yqpA19 THR 11 HB -0.02 0.07 0.33 -0.04 4.32 4.66 2yqpA19 THR 11 HG23 -0.03 -0.01 -0.02 -0.04 1.22 1.11 2yqpA19 GLN 12 H -0.04 0.72 0.12 -0.55 8.47 8.71 2yqpA19 GLN 12 HA -0.02 0.09 0.74 -0.75 4.36 4.42 2yqpA19 GLN 12 HB2 -0.09 0.09 0.22 -0.04 2.15 2.34 2yqpA19 GLN 12 HB3 -0.09 -0.09 0.16 -0.04 2.02 1.95 2yqpA19 GLN 12 HG2 -0.05 -0.08 0.02 -0.04 2.40 2.25 2yqpA19 GLN 12 HG3 -0.04 0.09 0.10 -0.04 2.39 2.50 2yqpA19 GLN 12 HE21 -0.07 -0.05 0.06 -0.04 6.97 6.86 2yqpA19 GLN 12 HE22 -0.05 0.03 0.03 -0.04 7.69 7.66 2yqpA19 ARG 13 H -0.08 0.34 -0.44 -0.55 8.46 7.73 2yqpA19 ARG 13 HA -0.26 0.23 0.82 -0.75 4.34 4.37 2yqpA19 ARG 13 HB2 -0.08 0.02 0.05 -0.04 1.90 1.84 2yqpA19 ARG 13 HB3 -0.10 -0.10 -0.17 -0.04 1.80 1.39 2yqpA19 ARG 13 HG2 -0.16 -0.10 -0.19 -0.04 1.67 1.18 2yqpA19 ARG 13 HG3 -0.15 0.21 -0.38 -0.04 1.67 1.32 2yqpA19 ARG 13 HD2 -0.15 0.08 -0.04 -0.04 3.22 3.07 2yqpA19 ARG 13 HD3 -0.16 -0.18 -0.03 -0.04 3.22 2.81 2yqpA19 TRP 14 H -0.14 0.08 0.09 -0.55 7.97 7.45 2yqpA19 TRP 14 HA -0.02 0.08 0.42 -0.75 4.62 4.35 2yqpA19 TRP 14 HB2 -0.04 -0.07 0.15 -0.04 3.23 3.22 2yqpA19 TRP 14 HB3 -0.03 0.10 -0.00 -0.04 3.23 3.25 2yqpA19 TRP 14 HD1 -0.02 -0.03 0.05 -0.04 7.22 7.18 2yqpA19 TRP 14 HE1 -0.01 -0.01 0.02 -0.04 10.20 10.17 2yqpA19 TRP 14 HE3 -0.01 0.04 0.09 -0.04 7.59 7.67 2yqpA19 TRP 14 HZ2 -0.00 -0.02 0.01 -0.04 7.44 7.38 2yqpA19 TRP 14 HZ3 -0.00 0.04 0.02 -0.04 7.13 7.15 2yqpA19 TRP 14 HH2 -0.00 -0.00 0.02 -0.04 7.19 7.17 2yqpA19 ALA 15 H 0.31 0.23 0.27 -0.55 8.40 8.65 2yqpA19 ALA 15 HA -0.00 0.09 0.86 -0.75 4.34 4.53 2yqpA19 ALA 15 HB3 0.18 0.10 0.13 -0.04 1.41 1.78 2yqpA19 GLU 16 H 0.02 0.05 0.16 -0.55 8.60 8.29 2yqpA19 GLU 16 HA 0.02 0.18 0.53 -0.75 4.29 4.26 2yqpA19 GLU 16 HB2 0.01 -0.02 0.17 -0.04 2.09 2.21 2yqpA19 GLU 16 HB3 0.01 -0.13 0.10 -0.04 1.99 1.94 2yqpA19 GLU 16 HG2 -0.01 0.01 0.05 -0.04 2.34 2.34 2yqpA19 GLU 16 HG3 -0.01 0.07 0.06 -0.04 2.34 2.42 2yqpA19 PRO 17 HA 0.03 0.16 0.39 -0.51 4.44 4.50 2yqpA19 PRO 17 HB2 0.00 0.04 0.04 -0.04 2.28 2.32 2yqpA19 PRO 17 HB3 -0.00 0.04 0.11 -0.04 2.02 2.13 2yqpA19 PRO 17 HG2 -0.00 0.02 0.02 -0.04 2.03 2.03 2yqpA19 PRO 17 HG3 -0.01 0.05 0.07 -0.04 2.03 2.10 2yqpA19 PRO 17 HD2 -0.00 0.04 0.23 -0.04 3.68 3.90 2yqpA19 PRO 17 HD3 -0.01 0.19 0.20 -0.04 3.65 3.99 2yqpA19 GLY 18 H 0.02 -0.08 -0.49 -0.55 8.43 7.34 2yqpA19 GLY 18 HA2 0.02 0.21 0.77 -0.51 4.01 4.50 2yqpA19 GLY 18 HA3 0.02 -0.04 0.23 -0.51 4.01 3.70 2yqpA19 GLU 19 H 0.05 0.01 -0.21 -0.55 8.60 7.90 2yqpA19 GLU 19 HA 0.07 0.15 0.66 -0.75 4.29 4.42 2yqpA19 GLU 19 HB2 0.12 -0.11 0.13 -0.04 2.09 2.19 2yqpA19 GLU 19 HB3 0.34 0.11 0.06 -0.04 1.99 2.46 2yqpA19 GLU 19 HG2 0.06 -0.08 -0.03 -0.04 2.34 2.24 2yqpA19 GLU 19 HG3 0.08 -0.04 0.05 -0.04 2.34 2.38 2yqpA19 PRO 20 HA -0.04 0.11 0.39 -0.51 4.44 4.40 2yqpA19 PRO 20 HB2 -0.19 -0.07 -0.02 -0.04 2.28 1.95 2yqpA19 PRO 20 HB3 -0.07 0.09 0.07 -0.04 2.02 2.07 2yqpA19 PRO 20 HG2 -0.35 0.06 0.11 -0.04 2.03 1.81 2yqpA19 PRO 20 HG3 -0.08 0.07 0.07 -0.04 2.03 2.05 2yqpA19 PRO 20 HD2 0.16 0.02 0.22 -0.04 3.68 4.04 2yqpA19 PRO 20 HD3 0.03 0.19 0.20 -0.04 3.65 4.02 2yqpA19 ILE 21 H -0.07 0.28 0.10 -0.55 8.25 8.01 2yqpA19 ILE 21 HA -0.09 -0.13 0.66 -0.75 4.18 3.87 2yqpA19 ILE 21 HB 0.01 0.06 -0.11 -0.04 1.89 1.81 2yqpA19 ILE 21 HG12 0.12 0.21 -0.16 -0.04 1.49 1.62 2yqpA19 ILE 21 HG13 0.07 0.05 -0.82 -0.04 1.21 0.46 2yqpA19 ILE 21 HG23 0.03 -0.04 -0.36 -0.04 0.93 0.52 2yqpA19 ILE 21 HD13 0.09 0.02 -0.16 -0.04 0.88 0.79 2yqpA19 CYS 22 H -0.08 -0.02 -0.30 -0.55 8.50 7.56 2yqpA19 CYS 22 HA -0.10 0.28 0.21 -0.75 4.58 4.21 2yqpA19 CYS 22 HB2 -0.08 0.14 0.15 -0.04 2.97 3.14 2yqpA19 CYS 22 HB3 -0.05 -0.28 0.15 -0.04 2.97 2.74 2yqpA19 VAL 23 H -0.10 0.29 0.32 -0.55 8.24 8.20 2yqpA19 VAL 23 HA -0.06 0.26 0.66 -0.75 4.13 4.23 2yqpA19 VAL 23 HB -0.15 0.06 0.15 -0.04 2.12 2.14 2yqpA19 VAL 23 HG13 -0.19 0.00 0.07 -0.04 0.97 0.81 2yqpA19 VAL 23 HG23 -0.42 0.02 0.01 -0.04 0.95 0.52 2yqpA19 VAL 24 H -0.04 -0.27 -0.15 -0.55 8.24 7.23 2yqpA19 VAL 24 HA 0.01 0.34 0.87 -0.75 4.13 4.60 2yqpA19 VAL 24 HB 0.01 0.07 0.01 -0.04 2.12 2.17 2yqpA19 VAL 24 HG13 0.05 0.04 -0.23 -0.04 0.97 0.79 2yqpA19 VAL 24 HG23 -0.01 -0.05 0.01 -0.04 0.95 0.86 2yqpA19 CYS 25 H -0.03 -0.29 -0.08 -0.55 8.50 7.55 2yqpA19 CYS 25 HA -0.03 0.28 0.75 -0.75 4.58 4.82 2yqpA19 CYS 25 HB2 -0.05 -0.28 0.22 -0.04 2.97 2.80 2yqpA19 CYS 25 HB3 -0.07 0.15 0.01 -0.04 2.97 3.02 2yqpA19 GLY 26 H -0.05 -0.24 0.08 -0.55 8.43 7.68 2yqpA19 GLY 26 HA2 0.00 0.15 0.17 -0.51 4.01 3.83 2yqpA19 GLY 26 HA3 -0.01 0.30 0.88 -0.51 4.01 4.67 2yqpA19 ARG 27 H -0.05 -0.24 0.08 -0.55 8.46 7.70 2yqpA19 ARG 27 HA -0.18 0.26 0.74 -0.75 4.34 4.41 2yqpA19 ARG 27 HB2 -0.10 -0.25 0.10 -0.04 1.90 1.62 2yqpA19 ARG 27 HB3 -0.16 0.08 -0.59 -0.04 1.80 1.09 2yqpA19 ARG 27 HG2 -0.22 -0.14 -0.59 -0.04 1.67 0.68 2yqpA19 ARG 27 HG3 -0.22 0.12 -0.10 -0.04 1.67 1.44 2yqpA19 ARG 27 HD2 -0.57 0.07 -0.06 -0.04 3.22 2.61 2yqpA19 ARG 27 HD3 -0.77 -0.05 -0.18 -0.04 3.22 2.18 2yqpA19 TYR 28 H -0.00 0.06 0.24 -0.55 8.29 8.04 2yqpA19 TYR 28 HA -0.03 0.32 0.76 -0.75 4.56 4.85 2yqpA19 TYR 28 HB2 -0.05 0.23 -0.05 -0.04 3.06 3.15 2yqpA19 TYR 28 HB3 -0.09 0.01 0.08 -0.04 2.98 2.94 2yqpA19 TYR 28 HD2 -0.07 0.06 -0.01 -0.04 7.15 7.09 2yqpA19 TYR 28 HE2 -0.07 -0.04 -0.02 -0.04 6.85 6.67 2yqpA19 GLY 29 H -0.79 0.95 -0.10 -0.55 8.43 7.95 2yqpA19 GLY 29 HA2 -0.34 -0.02 0.38 -0.51 4.01 3.52 2yqpA19 GLY 29 HA3 -0.37 -0.01 -0.04 -0.51 4.01 3.07 2yqpA19 GLU 30 H -0.43 0.13 0.09 -0.55 8.60 7.84 2yqpA19 GLU 30 HA -0.18 0.07 0.42 -0.75 4.29 3.85 2yqpA19 GLU 30 HB2 -0.25 -0.04 0.18 -0.04 2.09 1.95 2yqpA19 GLU 30 HB3 -1.04 0.05 0.04 -0.04 1.99 0.99 2yqpA19 GLU 30 HG2 0.15 -0.02 0.07 -0.04 2.34 2.50 2yqpA19 GLU 30 HG3 -0.15 -0.03 0.06 -0.04 2.34 2.18 2yqpA19 TYR 31 H -0.27 0.54 -0.17 -0.55 8.29 7.84 2yqpA19 TYR 31 HA -0.04 0.22 0.86 -0.75 4.56 4.85 2yqpA19 TYR 31 HB2 -0.04 -0.11 -0.20 -0.04 3.06 2.67 2yqpA19 TYR 31 HB3 -0.03 -0.00 -0.09 -0.04 2.98 2.82 2yqpA19 TYR 31 HD2 -0.01 0.06 -0.28 -0.04 7.15 6.88 2yqpA19 TYR 31 HE2 0.01 -0.06 -0.06 -0.04 6.85 6.71 2yqpA19 ILE 32 H 0.09 0.23 0.10 -0.55 8.25 8.12 2yqpA19 ILE 32 HA -0.00 0.14 0.88 -0.75 4.18 4.45 2yqpA19 ILE 32 HB 0.01 -0.07 0.09 -0.04 1.89 1.88 2yqpA19 ILE 32 HG12 -0.04 0.05 -0.03 -0.04 1.49 1.43 2yqpA19 ILE 32 HG13 -0.06 0.02 -0.12 -0.04 1.21 1.00 2yqpA19 ILE 32 HG23 -0.01 -0.01 -0.07 -0.04 0.93 0.80 2yqpA19 ILE 32 HD13 -0.04 0.00 -0.23 -0.04 0.88 0.58 2yqpA19 CYS 33 H 0.01 0.19 -0.12 -0.55 8.50 8.03 2yqpA19 CYS 33 HA 0.01 0.11 0.39 -0.75 4.58 4.34 2yqpA19 CYS 33 HB2 0.03 0.05 0.01 -0.04 2.97 3.02 2yqpA19 CYS 33 HB3 0.03 -0.25 -0.01 -0.04 2.97 2.69 2yqpA19 ASP 34 H 0.01 -0.02 0.16 -0.55 8.40 8.00 2yqpA19 ASP 34 HA 0.01 0.36 0.91 -0.75 4.63 5.15 2yqpA19 ASP 34 HB2 0.00 0.05 0.02 -0.04 2.71 2.74 2yqpA19 ASP 34 HB3 0.00 -0.12 0.16 -0.04 2.70 2.70 2yqpA19 LYS 35 H 0.01 0.02 0.16 -0.55 8.42 8.06 2yqpA19 LYS 35 HA 0.01 0.16 0.40 -0.75 4.32 4.14 2yqpA19 LYS 35 HB2 0.01 -0.16 0.18 -0.04 1.87 1.87 2yqpA19 LYS 35 HB3 0.01 0.11 0.01 -0.04 1.79 1.88 2yqpA19 LYS 35 HG2 0.00 0.08 0.05 -0.04 1.46 1.56 2yqpA19 LYS 35 HG3 0.00 -0.03 0.09 -0.04 1.46 1.48 2yqpA19 LYS 35 HD2 0.00 -0.07 0.07 -0.04 1.69 1.66 2yqpA19 LYS 35 HD3 0.00 0.01 0.04 -0.04 1.68 1.70 2yqpA19 LYS 35 HE2 -0.00 0.05 0.02 -0.04 2.99 3.01 2yqpA19 LYS 35 HE3 -0.00 0.01 0.02 -0.04 2.99 2.98 2yqpA19 THR 36 H 0.03 -0.08 -0.06 -0.55 8.28 7.62 2yqpA19 THR 36 HA 0.04 0.26 0.57 -0.75 4.39 4.50 2yqpA19 THR 36 HB 0.14 0.04 -0.03 -0.04 4.32 4.43 2yqpA19 THR 36 HG23 0.06 0.04 -0.01 -0.04 1.22 1.27 2yqpA19 ASP 37 H 0.02 -0.22 -0.65 -0.55 8.40 7.01 2yqpA19 ASP 37 HA 0.01 0.30 -0.02 -0.75 4.63 4.17 2yqpA19 ASP 37 HB2 0.01 0.16 0.02 -0.04 2.71 2.86 2yqpA19 ASP 37 HB3 0.00 -0.02 0.10 -0.04 2.70 2.74 2yqpA19 GLU 38 H 0.02 -0.23 -0.64 -0.55 8.60 7.20 2yqpA19 GLU 38 HA -0.07 0.21 0.29 -0.75 4.29 3.97 2yqpA19 GLU 38 HB2 -0.02 -0.10 -0.03 -0.04 2.09 1.91 2yqpA19 GLU 38 HB3 -0.17 -0.05 -0.02 -0.04 1.99 1.70 2yqpA19 GLU 38 HG2 -1.16 -0.02 0.02 -0.04 2.34 1.13 2yqpA19 GLU 38 HG3 -0.29 0.03 0.10 -0.04 2.34 2.14 2yqpA19 ASP 39 H -0.15 0.18 0.14 -0.55 8.40 8.02 2yqpA19 ASP 39 HA -0.08 0.35 0.96 -0.75 4.63 5.10 2yqpA19 ASP 39 HB2 -0.11 0.23 -0.05 -0.04 2.71 2.73 2yqpA19 ASP 39 HB3 -0.17 -0.06 -0.16 -0.04 2.70 2.28 2yqpA19 VAL 40 H -0.09 0.94 0.25 -0.55 8.24 8.80 2yqpA19 VAL 40 HA -0.08 -0.03 0.79 -0.75 4.13 4.05 2yqpA19 VAL 40 HB 0.02 -0.12 0.04 -0.04 2.12 2.02 2yqpA19 VAL 40 HG13 -0.02 -0.03 -0.42 -0.04 0.97 0.46 2yqpA19 VAL 40 HG23 0.07 0.03 -0.21 -0.04 0.95 0.80 2yqpA19 CYS 41 H -0.06 0.00 0.25 -0.55 8.50 8.15 2yqpA19 CYS 41 HA -0.25 0.01 0.96 -0.75 4.58 4.55 2yqpA19 CYS 41 HB2 -0.08 0.06 0.07 -0.04 2.97 2.99 2yqpA19 CYS 41 HB3 -0.09 0.19 0.24 -0.04 2.97 3.28 2yqpA19 SER 42 H 0.01 -0.10 0.16 -0.55 8.46 7.99 2yqpA19 SER 42 HA 0.19 0.38 0.89 -0.75 4.49 5.20 2yqpA19 SER 42 HB2 0.03 -0.06 0.10 -0.04 3.95 3.97 2yqpA19 SER 42 HB3 0.06 -0.16 0.21 -0.04 3.93 4.00 2yqpA19 LEU 43 H 0.10 0.25 0.16 -0.55 8.37 8.33 2yqpA19 LEU 43 HA 0.05 0.17 0.56 -0.75 4.35 4.37 2yqpA19 LEU 43 HB2 0.03 0.01 0.15 -0.04 1.64 1.79 2yqpA19 LEU 43 HB3 0.00 0.06 -0.01 -0.04 1.64 1.65 2yqpA19 LEU 43 HG -0.06 0.02 -0.02 -0.04 1.64 1.54 2yqpA19 LEU 43 HD13 -0.04 0.03 0.00 -0.04 0.93 0.88 2yqpA19 LEU 43 HD23 -0.08 0.01 -0.01 -0.04 0.89 0.77 2yqpA19 GLU 44 H 0.04 0.09 0.00 -0.55 8.60 8.18 2yqpA19 GLU 44 HA 0.02 0.16 0.41 -0.75 4.29 4.12 2yqpA19 GLU 44 HB2 0.02 0.07 0.09 -0.04 2.09 2.23 2yqpA19 GLU 44 HB3 0.02 -0.05 0.06 -0.04 1.99 1.97 2yqpA19 GLU 44 HG2 0.01 0.01 -0.22 -0.04 2.34 2.10 2yqpA19 GLU 44 HG3 0.01 0.03 0.03 -0.04 2.34 2.37 2yqpA19 CYS 45 H 0.03 0.00 -0.38 -0.55 8.50 7.60 2yqpA19 CYS 45 HA 0.02 0.18 0.36 -0.75 4.58 4.39 2yqpA19 CYS 45 HB2 0.02 0.02 0.07 -0.04 2.97 3.04 2yqpA19 CYS 45 HB3 0.00 0.02 0.06 -0.04 2.97 3.01 2yqpA19 LYS 46 H 0.04 0.19 -0.45 -0.55 8.42 7.65 2yqpA19 LYS 46 HA 0.05 0.03 0.28 -0.75 4.32 3.93 2yqpA19 LYS 46 HB2 0.05 0.04 0.04 -0.04 1.87 1.95 2yqpA19 LYS 46 HB3 0.03 0.24 0.18 -0.04 1.79 2.20 2yqpA19 LYS 46 HG2 0.02 0.03 -0.15 -0.04 1.46 1.32 2yqpA19 LYS 46 HG3 0.04 -0.08 -0.11 -0.04 1.46 1.26 2yqpA19 LYS 46 HD2 0.01 -0.06 -0.09 -0.04 1.69 1.51 2yqpA19 LYS 46 HD3 0.00 0.04 -0.06 -0.04 1.68 1.62 2yqpA19 LYS 46 HE2 -0.00 0.02 -0.03 -0.04 2.99 2.94 2yqpA19 LYS 46 HE3 -0.00 -0.04 -0.03 -0.04 2.99 2.87 2yqpA19 ALA 47 H 0.03 0.37 -0.06 -0.55 8.40 8.19 2yqpA19 ALA 47 HA 0.02 0.00 0.43 -0.75 4.34 4.04 2yqpA19 ALA 47 HB3 0.01 0.04 0.06 -0.04 1.41 1.49 2yqpA19 LYS 48 H 0.03 0.29 -0.50 -0.55 8.42 7.68 2yqpA19 LYS 48 HA 0.02 0.04 0.34 -0.75 4.32 3.97 2yqpA19 LYS 48 HB2 0.03 -0.01 0.22 -0.04 1.87 2.08 2yqpA19 LYS 48 HB3 0.04 0.00 -0.05 -0.04 1.79 1.74 2yqpA19 LYS 48 HG2 0.01 0.02 0.04 -0.04 1.46 1.49 2yqpA19 LYS 48 HG3 0.02 0.03 -0.01 -0.04 1.46 1.45 2yqpA19 LYS 48 HD2 0.01 -0.04 -0.07 -0.04 1.69 1.55 2yqpA19 LYS 48 HD3 0.02 -0.09 -0.07 -0.04 1.68 1.50 2yqpA19 LYS 48 HE2 0.01 0.02 -0.02 -0.04 2.99 2.96 2yqpA19 LYS 48 HE3 0.01 0.03 0.00 -0.04 2.99 2.99 2yqpA19 HIS 49 H 0.11 0.39 -0.42 -0.55 8.41 7.94 2yqpA19 HIS 49 HA -0.00 0.19 0.71 -0.75 4.63 4.77 2yqpA19 HIS 49 HB2 -0.00 -0.03 0.00 -0.04 3.26 3.19 2yqpA19 HIS 49 HB3 -0.00 0.07 0.15 -0.04 3.20 3.37 2yqpA19 HIS 49 HD2 -0.00 -0.09 -0.12 -0.04 6.97 6.71 2yqpA19 HIS 49 HE1 -0.00 0.08 -0.02 -0.04 7.75 7.76 2yqpA19 LEU 50 H 0.06 0.53 0.14 -0.55 8.37 8.56 2yqpA19 LEU 50 HA -0.11 0.03 0.41 -0.75 4.35 3.93 2yqpA19 LEU 50 HB2 0.00 0.01 0.19 -0.04 1.64 1.81 2yqpA19 LEU 50 HB3 -0.01 0.02 0.03 -0.04 1.64 1.63 2yqpA19 LEU 50 HG 0.06 0.22 0.00 -0.04 1.64 1.89 2yqpA19 LEU 50 HD13 0.02 -0.02 -0.05 -0.04 0.93 0.83 2yqpA19 LEU 50 HD23 0.07 -0.02 0.03 -0.04 0.89 0.92 2yqpA19 LEU 51 H -0.03 0.61 -0.10 -0.55 8.37 8.31 2yqpA19 LEU 51 HA -0.04 0.05 0.49 -0.75 4.35 4.10 2yqpA19 LEU 51 HB2 -0.02 -0.03 0.10 -0.04 1.64 1.66 2yqpA19 LEU 51 HB3 -0.01 0.09 0.12 -0.04 1.64 1.79 2yqpA19 LEU 51 HG -0.02 -0.02 -0.28 -0.04 1.64 1.27 2yqpA19 LEU 51 HD13 -0.01 -0.02 -0.05 -0.04 0.93 0.82 2yqpA19 LEU 51 HD23 -0.01 -0.08 -0.13 -0.04 0.89 0.63 2yqpA19 GLN 52 H -0.10 0.18 -0.85 -0.55 8.47 7.15 2yqpA19 GLN 52 HA -0.05 0.11 0.74 -0.75 4.36 4.41 2yqpA19 GLN 52 HB2 -0.05 0.11 0.29 -0.04 2.15 2.46 2yqpA19 GLN 52 HB3 -0.04 -0.05 0.13 -0.04 2.02 2.02 2yqpA19 GLN 52 HG2 -0.01 -0.07 -0.02 -0.04 2.40 2.25 2yqpA19 GLN 52 HG3 0.01 0.19 0.13 -0.04 2.39 2.67 2yqpA19 GLN 52 HE21 0.01 -0.01 0.03 -0.04 6.97 6.95 2yqpA19 GLN 52 HE22 0.01 -0.01 0.03 -0.04 7.69 7.68 2yqpA19 VAL 53 H -0.18 0.32 -0.25 -0.55 8.24 7.58 2yqpA19 VAL 53 HA -0.15 0.14 0.66 -0.75 4.13 4.02 2yqpA19 VAL 53 HB -0.17 0.13 0.17 -0.04 2.12 2.20 2yqpA19 VAL 53 HG13 -0.07 -0.02 -0.00 -0.04 0.97 0.85 2yqpA19 VAL 53 HG23 -0.64 -0.03 -0.07 -0.04 0.95 0.17 2yqpA19 LYS 54 H -0.07 0.23 -0.18 -0.55 8.42 7.84 2yqpA19 LYS 54 HA -0.03 0.09 0.45 -0.75 4.32 4.07 2yqpA19 LYS 54 HB2 -0.03 0.12 0.03 -0.04 1.87 1.95 2yqpA19 LYS 54 HB3 -0.02 -0.01 0.06 -0.04 1.79 1.77 2yqpA19 LYS 54 HG2 -0.02 -0.01 0.04 -0.04 1.46 1.42 2yqpA19 LYS 54 HG3 -0.04 -0.02 0.03 -0.04 1.46 1.39 2yqpA19 LYS 54 HD2 -0.05 0.12 0.21 -0.04 1.69 1.94 2yqpA19 LYS 54 HD3 -0.03 0.02 0.07 -0.04 1.68 1.70 2yqpA19 LYS 54 HE2 -0.02 -0.02 -0.01 -0.04 2.99 2.90 2yqpA19 LYS 54 HE3 -0.03 0.01 -0.05 -0.04 2.99 2.88 2yqpA19 GLU 55 H -0.04 0.18 -0.61 -0.55 8.60 7.58 2yqpA19 GLU 55 HA -0.02 0.02 0.30 -0.75 4.29 3.83 2yqpA19 GLU 55 HB2 -0.01 -0.03 0.04 -0.04 2.09 2.05 2yqpA19 GLU 55 HB3 -0.02 0.02 0.07 -0.04 1.99 2.01 2yqpA19 GLU 55 HG2 -0.03 0.04 -0.02 -0.04 2.34 2.29 2yqpA19 GLU 55 HG3 -0.01 -0.03 -0.28 -0.04 2.34 1.97 2yqpA19 LYS 56 H -0.03 0.29 -0.60 -0.55 8.42 7.52 2yqpA19 LYS 56 HA -0.01 0.04 0.38 -0.75 4.32 3.98 2yqpA19 LYS 56 HB2 -0.01 -0.03 0.06 -0.04 1.87 1.86 2yqpA19 LYS 56 HB3 -0.01 -0.00 0.11 -0.04 1.79 1.84 2yqpA19 LYS 56 HG2 -0.02 0.03 0.09 -0.04 1.46 1.51 2yqpA19 LYS 56 HG3 -0.02 -0.14 0.08 -0.04 1.46 1.34 2yqpA19 LYS 56 HD2 -0.01 -0.05 -0.11 -0.04 1.69 1.47 2yqpA19 LYS 56 HD3 -0.01 0.03 -0.34 -0.04 1.68 1.32 2yqpA19 LYS 56 HE2 -0.00 -0.02 -0.04 -0.04 2.99 2.89 2yqpA19 LYS 56 HE3 -0.00 -0.00 -0.01 -0.04 2.99 2.94 2yqpA19 GLU 57 H -0.02 0.35 -0.24 -0.55 8.60 8.14 2yqpA19 GLU 57 HA -0.01 0.02 0.45 -0.75 4.29 4.00 2yqpA19 GLU 57 HB2 -0.01 -0.07 0.16 -0.04 2.09 2.13 2yqpA19 GLU 57 HB3 -0.01 0.02 0.05 -0.04 1.99 2.01 2yqpA19 GLU 57 HG2 -0.01 0.03 0.10 -0.04 2.34 2.41 2yqpA19 GLU 57 HG3 -0.01 -0.05 0.05 -0.04 2.34 2.29 2yqpA19 GLU 58 H -0.01 0.16 -0.36 -0.55 8.60 7.84 2yqpA19 GLU 58 HA -0.01 -0.01 0.33 -0.75 4.29 3.85 2yqpA19 GLU 58 HB2 -0.01 0.30 0.07 -0.04 2.09 2.41 2yqpA19 GLU 58 HB3 -0.01 -0.11 0.03 -0.04 1.99 1.86 2yqpA19 GLU 58 HG2 -0.01 -0.01 -0.01 -0.04 2.34 2.27 2yqpA19 GLU 58 HG3 -0.01 -0.02 0.01 -0.04 2.34 2.27 2yqpA19 LYS 59 H -0.00 0.10 0.06 -0.55 8.42 8.02 2yqpA19 LYS 59 HA -0.00 0.23 0.92 -0.75 4.32 4.71 2yqpA19 LYS 59 HB2 -0.00 -0.01 0.09 -0.04 1.87 1.91 2yqpA19 LYS 59 HB3 -0.00 0.07 0.03 -0.04 1.79 1.85 2yqpA19 LYS 59 HG2 -0.00 -0.01 0.10 -0.04 1.46 1.50 2yqpA19 LYS 59 HG3 -0.00 -0.01 0.21 -0.04 1.46 1.62 2yqpA19 LYS 59 HD2 -0.00 0.01 0.04 -0.04 1.69 1.71 2yqpA19 LYS 59 HD3 -0.00 -0.01 0.04 -0.04 1.68 1.67 2yqpA19 LYS 59 HE2 -0.00 0.01 0.08 -0.04 2.99 3.04 2yqpA19 LYS 59 HE3 -0.00 -0.01 0.04 -0.04 2.99 2.97 2yqpA19 SER 60 H -0.00 0.28 -0.12 -0.55 8.46 8.07 2yqpA19 SER 60 HA -0.00 0.11 0.31 -0.75 4.49 4.16 2yqpA19 SER 60 HB2 -0.00 -0.05 -0.41 -0.04 3.95 3.45 2yqpA19 SER 60 HB3 -0.00 0.00 -0.01 -0.04 3.93 3.88