============================================================================= 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 11.626 0.953 -15.738 -99.200 -91.000 TRP 14 1.040 15.969 2.719 4.780 -99.200 -91.000 TRP6 14 1.020 15.273 3.081 7.005 -99.200 -91.000 TYR 28 0.840 9.306 6.939 -0.191 -99.200 -91.000 TYR 31 0.840 3.547 6.895 -7.106 -99.200 -91.000 HIS 49 0.900 -5.169 1.526 2.959 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yqpA17 GLY 1 HA2 -0.00 -0.02 0.13 -0.51 4.01 3.61 2yqpA17 GLY 1 HA3 0.00 -0.07 0.16 -0.51 4.01 3.59 2yqpA17 SER 2 H 0.00 0.13 -0.01 -0.55 8.46 8.04 2yqpA17 SER 2 HA -0.00 0.16 0.74 -0.75 4.49 4.64 2yqpA17 SER 2 HB2 -0.00 -0.04 0.05 -0.04 3.95 3.92 2yqpA17 SER 2 HB3 -0.00 0.06 0.03 -0.04 3.93 3.97 2yqpA17 SER 3 H 0.00 0.27 0.03 -0.55 8.46 8.21 2yqpA17 SER 3 HA 0.00 0.13 0.96 -0.75 4.49 4.83 2yqpA17 SER 3 HB2 0.00 0.03 0.08 -0.04 3.95 4.02 2yqpA17 SER 3 HB3 0.00 0.01 0.05 -0.04 3.93 3.94 2yqpA17 GLY 4 H 0.00 0.15 -0.05 -0.55 8.43 7.99 2yqpA17 GLY 4 HA2 0.00 0.09 0.45 -0.51 4.01 4.04 2yqpA17 GLY 4 HA3 0.00 0.06 0.34 -0.51 4.01 3.91 2yqpA17 SER 5 H 0.01 0.09 0.10 -0.55 8.46 8.11 2yqpA17 SER 5 HA 0.01 -0.02 0.45 -0.75 4.49 4.18 2yqpA17 SER 5 HB2 0.01 -0.04 0.15 -0.04 3.95 4.03 2yqpA17 SER 5 HB3 0.01 0.00 0.13 -0.04 3.93 4.04 2yqpA17 SER 6 H 0.02 0.02 0.20 -0.55 8.46 8.15 2yqpA17 SER 6 HA 0.00 0.17 0.60 -0.75 4.49 4.51 2yqpA17 SER 6 HB2 0.01 -0.01 0.17 -0.04 3.95 4.08 2yqpA17 SER 6 HB3 0.03 0.08 0.11 -0.04 3.93 4.11 2yqpA17 GLY 7 H 0.01 0.10 0.12 -0.55 8.43 8.11 2yqpA17 GLY 7 HA2 0.04 0.23 0.86 -0.51 4.01 4.62 2yqpA17 GLY 7 HA3 -0.10 0.04 0.36 -0.51 4.01 3.80 2yqpA17 PHE 8 H -0.48 0.23 0.21 -0.55 8.34 7.75 2yqpA17 PHE 8 HA 0.04 0.17 0.90 -0.75 4.62 4.97 2yqpA17 PHE 8 HB2 0.03 -0.11 0.12 -0.04 3.15 3.15 2yqpA17 PHE 8 HB3 0.02 0.07 -0.08 -0.04 3.06 3.04 2yqpA17 PHE 8 HD2 0.02 -0.05 -0.14 -0.04 7.28 7.06 2yqpA17 PHE 8 HE2 0.01 0.04 -0.00 -0.04 7.38 7.38 2yqpA17 PHE 8 HZ 0.01 0.03 0.01 -0.04 7.32 7.33 2yqpA17 SER 9 H 0.24 0.10 0.06 -0.55 8.46 8.31 2yqpA17 SER 9 HA 0.12 0.16 0.49 -0.75 4.49 4.51 2yqpA17 SER 9 HB2 0.03 -0.01 0.20 -0.04 3.95 4.13 2yqpA17 SER 9 HB3 0.00 0.16 0.07 -0.04 3.93 4.12 2yqpA17 LYS 10 H 0.24 0.18 0.11 -0.55 8.42 8.40 2yqpA17 LYS 10 HA 0.07 0.09 0.89 -0.75 4.32 4.61 2yqpA17 LYS 10 HB2 0.08 0.00 0.15 -0.04 1.87 2.06 2yqpA17 LYS 10 HB3 0.05 0.09 -0.04 -0.04 1.79 1.85 2yqpA17 LYS 10 HG2 0.05 0.00 0.02 -0.04 1.46 1.49 2yqpA17 LYS 10 HG3 0.08 -0.01 -0.03 -0.04 1.46 1.46 2yqpA17 LYS 10 HD2 0.07 -0.04 0.02 -0.04 1.69 1.70 2yqpA17 LYS 10 HD3 0.03 0.06 0.03 -0.04 1.68 1.76 2yqpA17 LYS 10 HE2 0.04 -0.05 0.01 -0.04 2.99 2.94 2yqpA17 LYS 10 HE3 0.03 -0.01 0.02 -0.04 2.99 2.99 2yqpA17 THR 11 H 0.05 -0.02 0.19 -0.55 8.28 7.95 2yqpA17 THR 11 HA 0.05 0.17 0.51 -0.75 4.39 4.35 2yqpA17 THR 11 HB 0.04 -0.07 -0.10 -0.04 4.32 4.15 2yqpA17 THR 11 HG23 0.05 0.04 0.06 -0.04 1.22 1.33 2yqpA17 GLN 12 H 0.05 0.04 0.20 -0.55 8.47 8.22 2yqpA17 GLN 12 HA 0.07 0.00 0.40 -0.75 4.36 4.08 2yqpA17 GLN 12 HB2 0.05 0.25 0.09 -0.04 2.15 2.50 2yqpA17 GLN 12 HB3 0.05 -0.08 0.17 -0.04 2.02 2.11 2yqpA17 GLN 12 HG2 0.03 -0.04 0.01 -0.04 2.40 2.36 2yqpA17 GLN 12 HG3 0.04 -0.11 0.05 -0.04 2.39 2.33 2yqpA17 GLN 12 HE21 0.04 -0.17 -0.02 -0.04 6.97 6.78 2yqpA17 GLN 12 HE22 0.03 0.13 -0.17 -0.04 7.69 7.64 2yqpA17 ARG 13 H 0.06 -0.03 -0.14 -0.55 8.46 7.79 2yqpA17 ARG 13 HA 0.10 0.13 0.51 -0.75 4.34 4.32 2yqpA17 ARG 13 HB2 0.09 0.06 0.04 -0.04 1.90 2.05 2yqpA17 ARG 13 HB3 0.05 -0.03 -0.01 -0.04 1.80 1.77 2yqpA17 ARG 13 HG2 -0.02 -0.17 0.03 -0.04 1.67 1.47 2yqpA17 ARG 13 HG3 -0.09 0.21 -0.15 -0.04 1.67 1.60 2yqpA17 ARG 13 HD2 -0.10 0.04 -0.03 -0.04 3.22 3.10 2yqpA17 ARG 13 HD3 0.00 0.01 -0.02 -0.04 3.22 3.17 2yqpA17 TRP 14 H 0.29 0.07 0.15 -0.55 7.97 7.93 2yqpA17 TRP 14 HA 0.02 0.06 0.36 -0.75 4.62 4.32 2yqpA17 TRP 14 HB2 0.00 0.06 0.15 -0.04 3.23 3.40 2yqpA17 TRP 14 HB3 -0.00 -0.06 0.16 -0.04 3.23 3.28 2yqpA17 TRP 14 HD1 -0.03 -0.07 -0.12 -0.04 7.22 6.96 2yqpA17 TRP 14 HE1 -0.03 -0.04 -0.15 -0.04 10.20 9.94 2yqpA17 TRP 14 HE3 0.01 -0.04 0.07 -0.04 7.59 7.59 2yqpA17 TRP 14 HZ2 -0.01 -0.07 -0.10 -0.04 7.44 7.22 2yqpA17 TRP 14 HZ3 0.00 -0.05 0.02 -0.04 7.13 7.07 2yqpA17 TRP 14 HH2 -0.00 -0.07 0.00 -0.04 7.19 7.08 2yqpA17 ALA 15 H -0.48 0.26 0.23 -0.55 8.40 7.87 2yqpA17 ALA 15 HA -0.93 0.09 0.82 -0.75 4.34 3.57 2yqpA17 ALA 15 HB3 -0.22 0.09 0.07 -0.04 1.41 1.31 2yqpA17 GLU 16 H -0.56 0.07 0.15 -0.55 8.60 7.71 2yqpA17 GLU 16 HA -0.62 0.16 0.50 -0.75 4.29 3.57 2yqpA17 GLU 16 HB2 -0.22 -0.00 0.17 -0.04 2.09 2.00 2yqpA17 GLU 16 HB3 -0.12 -0.16 0.09 -0.04 1.99 1.76 2yqpA17 GLU 16 HG2 -0.02 0.01 0.06 -0.04 2.34 2.34 2yqpA17 GLU 16 HG3 0.03 0.07 0.09 -0.04 2.34 2.48 2yqpA17 PRO 17 HA -0.03 0.16 0.39 -0.51 4.44 4.45 2yqpA17 PRO 17 HB2 0.02 0.04 0.04 -0.04 2.28 2.35 2yqpA17 PRO 17 HB3 0.06 0.04 0.12 -0.04 2.02 2.20 2yqpA17 PRO 17 HG2 0.02 0.02 0.02 -0.04 2.03 2.06 2yqpA17 PRO 17 HG3 0.09 0.05 0.08 -0.04 2.03 2.20 2yqpA17 PRO 17 HD2 -0.01 0.04 0.23 -0.04 3.68 3.90 2yqpA17 PRO 17 HD3 0.12 0.18 0.21 -0.04 3.65 4.12 2yqpA17 GLY 18 H -0.07 -0.09 -0.51 -0.55 8.43 7.21 2yqpA17 GLY 18 HA2 -0.02 0.19 0.71 -0.51 4.01 4.38 2yqpA17 GLY 18 HA3 -0.03 -0.05 0.23 -0.51 4.01 3.65 2yqpA17 GLU 19 H -0.08 -0.01 -0.19 -0.55 8.60 7.77 2yqpA17 GLU 19 HA -0.00 0.15 0.64 -0.75 4.29 4.33 2yqpA17 GLU 19 HB2 -0.07 -0.11 0.10 -0.04 2.09 1.97 2yqpA17 GLU 19 HB3 0.20 0.10 0.04 -0.04 1.99 2.29 2yqpA17 GLU 19 HG2 -0.04 -0.09 -0.04 -0.04 2.34 2.13 2yqpA17 GLU 19 HG3 -0.04 -0.03 0.03 -0.04 2.34 2.26 2yqpA17 PRO 20 HA -0.07 0.11 0.38 -0.51 4.44 4.36 2yqpA17 PRO 20 HB2 -0.18 -0.05 -0.03 -0.04 2.28 1.97 2yqpA17 PRO 20 HB3 -0.08 0.09 0.07 -0.04 2.02 2.05 2yqpA17 PRO 20 HG2 -0.28 0.04 0.06 -0.04 2.03 1.80 2yqpA17 PRO 20 HG3 -0.09 0.08 0.06 -0.04 2.03 2.03 2yqpA17 PRO 20 HD2 0.10 0.01 0.20 -0.04 3.68 3.95 2yqpA17 PRO 20 HD3 -0.01 0.19 0.18 -0.04 3.65 3.97 2yqpA17 ILE 21 H -0.09 0.27 0.10 -0.55 8.25 7.98 2yqpA17 ILE 21 HA -0.11 -0.13 0.64 -0.75 4.18 3.84 2yqpA17 ILE 21 HB -0.03 0.06 -0.10 -0.04 1.89 1.77 2yqpA17 ILE 21 HG12 -0.03 0.27 -0.17 -0.04 1.49 1.52 2yqpA17 ILE 21 HG13 -0.04 0.05 -0.77 -0.04 1.21 0.41 2yqpA17 ILE 21 HG23 0.00 -0.06 -0.33 -0.04 0.93 0.50 2yqpA17 ILE 21 HD13 -0.03 0.03 -0.15 -0.04 0.88 0.69 2yqpA17 CYS 22 H -0.07 -0.02 -0.32 -0.55 8.50 7.54 2yqpA17 CYS 22 HA -0.09 0.28 0.22 -0.75 4.58 4.24 2yqpA17 CYS 22 HB2 -0.04 0.16 0.17 -0.04 2.97 3.22 2yqpA17 CYS 22 HB3 -0.02 -0.29 0.16 -0.04 2.97 2.78 2yqpA17 VAL 23 H -0.09 0.29 0.33 -0.55 8.24 8.22 2yqpA17 VAL 23 HA -0.06 0.26 0.67 -0.75 4.13 4.26 2yqpA17 VAL 23 HB -0.14 0.06 0.16 -0.04 2.12 2.16 2yqpA17 VAL 23 HG13 -0.18 0.01 0.08 -0.04 0.97 0.84 2yqpA17 VAL 23 HG23 -0.41 0.02 0.02 -0.04 0.95 0.55 2yqpA17 VAL 24 H -0.02 -0.26 -0.12 -0.55 8.24 7.29 2yqpA17 VAL 24 HA 0.02 0.34 0.88 -0.75 4.13 4.62 2yqpA17 VAL 24 HB 0.03 0.07 0.02 -0.04 2.12 2.20 2yqpA17 VAL 24 HG13 0.06 0.02 -0.19 -0.04 0.97 0.81 2yqpA17 VAL 24 HG23 0.01 -0.05 0.01 -0.04 0.95 0.89 2yqpA17 CYS 25 H -0.00 -0.28 -0.08 -0.55 8.50 7.59 2yqpA17 CYS 25 HA 0.02 0.28 0.77 -0.75 4.58 4.89 2yqpA17 CYS 25 HB2 0.01 -0.28 0.22 -0.04 2.97 2.88 2yqpA17 CYS 25 HB3 0.03 0.16 0.01 -0.04 2.97 3.12 2yqpA17 GLY 26 H 0.01 -0.23 0.08 -0.55 8.43 7.75 2yqpA17 GLY 26 HA2 0.02 0.15 0.19 -0.51 4.01 3.87 2yqpA17 GLY 26 HA3 0.04 0.30 0.90 -0.51 4.01 4.74 2yqpA17 ARG 27 H 0.03 -0.21 0.08 -0.55 8.46 7.80 2yqpA17 ARG 27 HA 0.12 0.23 0.74 -0.75 4.34 4.67 2yqpA17 ARG 27 HB2 0.07 -0.33 0.05 -0.04 1.90 1.65 2yqpA17 ARG 27 HB3 0.11 0.16 -0.58 -0.04 1.80 1.45 2yqpA17 ARG 27 HG2 0.07 -0.16 -0.77 -0.04 1.67 0.77 2yqpA17 ARG 27 HG3 0.07 0.10 -0.02 -0.04 1.67 1.78 2yqpA17 ARG 27 HD2 0.16 -0.10 0.03 -0.04 3.22 3.27 2yqpA17 ARG 27 HD3 0.10 0.07 -0.02 -0.04 3.22 3.32 2yqpA17 TYR 28 H 0.06 0.06 0.18 -0.55 8.29 8.04 2yqpA17 TYR 28 HA -0.11 0.36 0.75 -0.75 4.56 4.81 2yqpA17 TYR 28 HB2 -0.16 0.24 -0.22 -0.04 3.06 2.88 2yqpA17 TYR 28 HB3 -0.09 -0.12 -0.05 -0.04 2.98 2.69 2yqpA17 TYR 28 HD2 -0.14 0.02 -0.02 -0.04 7.15 6.97 2yqpA17 TYR 28 HE2 -0.13 -0.01 -0.02 -0.04 6.85 6.65 2yqpA17 GLY 29 H -0.76 0.96 -0.08 -0.55 8.43 8.01 2yqpA17 GLY 29 HA2 -0.35 -0.00 0.41 -0.51 4.01 3.56 2yqpA17 GLY 29 HA3 -0.35 -0.01 -0.09 -0.51 4.01 3.04 2yqpA17 GLU 30 H -0.58 0.09 0.00 -0.55 8.60 7.57 2yqpA17 GLU 30 HA -0.37 0.08 0.40 -0.75 4.29 3.65 2yqpA17 GLU 30 HB2 -0.01 -0.06 0.14 -0.04 2.09 2.12 2yqpA17 GLU 30 HB3 -0.67 0.05 0.13 -0.04 1.99 1.46 2yqpA17 GLU 30 HG2 -0.26 0.01 0.07 -0.04 2.34 2.13 2yqpA17 GLU 30 HG3 0.06 0.01 0.10 -0.04 2.34 2.47 2yqpA17 TYR 31 H -0.25 0.54 -0.19 -0.55 8.29 7.84 2yqpA17 TYR 31 HA -0.06 0.22 0.91 -0.75 4.56 4.88 2yqpA17 TYR 31 HB2 -0.06 -0.09 -0.17 -0.04 3.06 2.69 2yqpA17 TYR 31 HB3 -0.04 -0.02 -0.12 -0.04 2.98 2.76 2yqpA17 TYR 31 HD2 -0.02 0.02 -0.30 -0.04 7.15 6.81 2yqpA17 TYR 31 HE2 0.01 -0.05 -0.06 -0.04 6.85 6.71 2yqpA17 ILE 32 H 0.09 0.22 0.10 -0.55 8.25 8.12 2yqpA17 ILE 32 HA -0.01 0.14 0.82 -0.75 4.18 4.38 2yqpA17 ILE 32 HB 0.00 -0.07 0.08 -0.04 1.89 1.86 2yqpA17 ILE 32 HG12 -0.05 0.03 -0.03 -0.04 1.49 1.40 2yqpA17 ILE 32 HG13 -0.07 0.05 -0.10 -0.04 1.21 1.05 2yqpA17 ILE 32 HG23 -0.02 -0.02 -0.08 -0.04 0.93 0.77 2yqpA17 ILE 32 HD13 -0.06 0.04 -0.22 -0.04 0.88 0.61 2yqpA17 CYS 33 H -0.00 0.16 -0.12 -0.55 8.50 7.99 2yqpA17 CYS 33 HA 0.00 0.12 0.40 -0.75 4.58 4.34 2yqpA17 CYS 33 HB2 0.02 0.05 0.02 -0.04 2.97 3.02 2yqpA17 CYS 33 HB3 0.02 -0.25 0.00 -0.04 2.97 2.70 2yqpA17 ASP 34 H 0.01 -0.02 0.16 -0.55 8.40 8.00 2yqpA17 ASP 34 HA 0.00 0.36 0.92 -0.75 4.63 5.15 2yqpA17 ASP 34 HB2 -0.00 -0.07 0.13 -0.04 2.71 2.73 2yqpA17 ASP 34 HB3 -0.00 0.05 0.01 -0.04 2.70 2.72 2yqpA17 LYS 35 H 0.01 0.01 0.17 -0.55 8.42 8.05 2yqpA17 LYS 35 HA 0.01 0.17 0.40 -0.75 4.32 4.15 2yqpA17 LYS 35 HB2 0.01 -0.15 0.16 -0.04 1.87 1.85 2yqpA17 LYS 35 HB3 0.01 0.11 0.01 -0.04 1.79 1.88 2yqpA17 LYS 35 HG2 0.00 0.09 0.05 -0.04 1.46 1.56 2yqpA17 LYS 35 HG3 0.00 -0.07 0.10 -0.04 1.46 1.46 2yqpA17 LYS 35 HD2 0.00 -0.08 0.06 -0.04 1.69 1.63 2yqpA17 LYS 35 HD3 -0.00 0.05 0.02 -0.04 1.68 1.71 2yqpA17 LYS 35 HE2 -0.00 -0.00 0.02 -0.04 2.99 2.97 2yqpA17 LYS 35 HE3 -0.00 0.01 0.01 -0.04 2.99 2.96 2yqpA17 THR 36 H 0.03 -0.10 -0.08 -0.55 8.28 7.58 2yqpA17 THR 36 HA 0.04 0.27 0.60 -0.75 4.39 4.55 2yqpA17 THR 36 HB 0.14 0.03 -0.03 -0.04 4.32 4.41 2yqpA17 THR 36 HG23 0.06 0.04 -0.02 -0.04 1.22 1.27 2yqpA17 ASP 37 H 0.02 -0.22 -0.63 -0.55 8.40 7.01 2yqpA17 ASP 37 HA -0.00 0.31 0.00 -0.75 4.63 4.19 2yqpA17 ASP 37 HB2 0.00 0.16 -0.01 -0.04 2.71 2.82 2yqpA17 ASP 37 HB3 -0.00 -0.01 0.10 -0.04 2.70 2.75 2yqpA17 GLU 38 H 0.01 -0.24 -0.63 -0.55 8.60 7.20 2yqpA17 GLU 38 HA -0.07 0.22 0.31 -0.75 4.29 3.98 2yqpA17 GLU 38 HB2 -0.02 -0.09 -0.03 -0.04 2.09 1.91 2yqpA17 GLU 38 HB3 -0.17 -0.05 -0.03 -0.04 1.99 1.69 2yqpA17 GLU 38 HG2 -1.20 -0.02 0.02 -0.04 2.34 1.10 2yqpA17 GLU 38 HG3 -0.30 0.01 0.12 -0.04 2.34 2.13 2yqpA17 ASP 39 H -0.16 0.17 0.14 -0.55 8.40 8.00 2yqpA17 ASP 39 HA -0.09 0.39 0.97 -0.75 4.63 5.15 2yqpA17 ASP 39 HB2 -0.12 0.19 -0.07 -0.04 2.71 2.67 2yqpA17 ASP 39 HB3 -0.17 -0.02 -0.14 -0.04 2.70 2.33 2yqpA17 VAL 40 H -0.07 1.01 0.25 -0.55 8.24 8.87 2yqpA17 VAL 40 HA -0.06 -0.03 0.82 -0.75 4.13 4.11 2yqpA17 VAL 40 HB 0.04 -0.14 0.04 -0.04 2.12 2.02 2yqpA17 VAL 40 HG13 -0.02 -0.02 -0.45 -0.04 0.97 0.44 2yqpA17 VAL 40 HG23 0.08 0.08 -0.19 -0.04 0.95 0.87 2yqpA17 CYS 41 H -0.02 -0.00 0.27 -0.55 8.50 8.21 2yqpA17 CYS 41 HA -0.18 0.07 0.98 -0.75 4.58 4.68 2yqpA17 CYS 41 HB2 -0.01 -0.02 0.21 -0.04 2.97 3.11 2yqpA17 CYS 41 HB3 -0.04 0.24 0.30 -0.04 2.97 3.44 2yqpA17 SER 42 H 0.06 -0.09 0.17 -0.55 8.46 8.06 2yqpA17 SER 42 HA 0.24 0.39 0.91 -0.75 4.49 5.27 2yqpA17 SER 42 HB2 0.07 -0.09 0.10 -0.04 3.95 3.98 2yqpA17 SER 42 HB3 0.09 -0.10 0.22 -0.04 3.93 4.11 2yqpA17 LEU 43 H 0.10 0.23 0.17 -0.55 8.37 8.32 2yqpA17 LEU 43 HA 0.01 0.19 0.60 -0.75 4.35 4.38 2yqpA17 LEU 43 HB2 0.02 0.00 0.16 -0.04 1.64 1.78 2yqpA17 LEU 43 HB3 -0.01 0.06 -0.01 -0.04 1.64 1.64 2yqpA17 LEU 43 HG -0.11 0.01 -0.02 -0.04 1.64 1.48 2yqpA17 LEU 43 HD13 -0.05 0.03 0.01 -0.04 0.93 0.88 2yqpA17 LEU 43 HD23 -0.14 0.01 -0.00 -0.04 0.89 0.72 2yqpA17 GLU 44 H 0.04 0.08 0.03 -0.55 8.60 8.21 2yqpA17 GLU 44 HA 0.02 0.16 0.41 -0.75 4.29 4.13 2yqpA17 GLU 44 HB2 0.02 0.07 0.10 -0.04 2.09 2.24 2yqpA17 GLU 44 HB3 0.03 -0.06 0.06 -0.04 1.99 1.98 2yqpA17 GLU 44 HG2 0.02 0.01 -0.23 -0.04 2.34 2.10 2yqpA17 GLU 44 HG3 0.02 0.04 0.03 -0.04 2.34 2.39 2yqpA17 CYS 45 H 0.05 -0.01 -0.40 -0.55 8.50 7.59 2yqpA17 CYS 45 HA 0.04 0.19 0.37 -0.75 4.58 4.42 2yqpA17 CYS 45 HB2 0.04 0.01 0.07 -0.04 2.97 3.05 2yqpA17 CYS 45 HB3 0.02 0.03 0.07 -0.04 2.97 3.04 2yqpA17 LYS 46 H 0.04 0.17 -0.46 -0.55 8.42 7.62 2yqpA17 LYS 46 HA 0.05 0.05 0.30 -0.75 4.32 3.96 2yqpA17 LYS 46 HB2 0.02 0.04 0.04 -0.04 1.87 1.93 2yqpA17 LYS 46 HB3 0.01 0.23 0.20 -0.04 1.79 2.19 2yqpA17 LYS 46 HG2 0.01 0.03 -0.15 -0.04 1.46 1.30 2yqpA17 LYS 46 HG3 0.03 -0.08 -0.12 -0.04 1.46 1.25 2yqpA17 LYS 46 HD2 -0.01 -0.05 -0.10 -0.04 1.69 1.49 2yqpA17 LYS 46 HD3 -0.04 0.04 -0.05 -0.04 1.68 1.58 2yqpA17 LYS 46 HE2 -0.02 0.02 -0.02 -0.04 2.99 2.92 2yqpA17 LYS 46 HE3 -0.02 -0.04 -0.03 -0.04 2.99 2.87 2yqpA17 ALA 47 H 0.02 0.39 -0.02 -0.55 8.40 8.24 2yqpA17 ALA 47 HA 0.02 0.00 0.44 -0.75 4.34 4.04 2yqpA17 ALA 47 HB3 0.01 0.05 0.07 -0.04 1.41 1.50 2yqpA17 LYS 48 H 0.04 0.28 -0.54 -0.55 8.42 7.64 2yqpA17 LYS 48 HA 0.02 0.05 0.35 -0.75 4.32 3.99 2yqpA17 LYS 48 HB2 0.04 -0.04 0.22 -0.04 1.87 2.05 2yqpA17 LYS 48 HB3 0.04 0.00 -0.04 -0.04 1.79 1.76 2yqpA17 LYS 48 HG2 0.02 0.00 0.03 -0.04 1.46 1.48 2yqpA17 LYS 48 HG3 0.02 0.09 0.02 -0.04 1.46 1.55 2yqpA17 LYS 48 HD2 0.02 -0.02 -0.07 -0.04 1.69 1.58 2yqpA17 LYS 48 HD3 0.03 -0.13 -0.14 -0.04 1.68 1.40 2yqpA17 LYS 48 HE2 0.03 -0.01 -0.04 -0.04 2.99 2.92 2yqpA17 LYS 48 HE3 0.03 0.04 -0.01 -0.04 2.99 3.00 2yqpA17 HIS 49 H 0.12 0.38 -0.40 -0.55 8.41 7.96 2yqpA17 HIS 49 HA 0.00 0.19 0.72 -0.75 4.63 4.79 2yqpA17 HIS 49 HB2 0.00 -0.02 0.02 -0.04 3.26 3.22 2yqpA17 HIS 49 HB3 -0.00 0.08 0.15 -0.04 3.20 3.38 2yqpA17 HIS 49 HD2 -0.00 -0.09 -0.14 -0.04 6.97 6.69 2yqpA17 HIS 49 HE1 -0.00 0.07 0.00 -0.04 7.75 7.78 2yqpA17 LEU 50 H 0.05 0.47 0.09 -0.55 8.37 8.44 2yqpA17 LEU 50 HA -0.10 0.06 0.47 -0.75 4.35 4.02 2yqpA17 LEU 50 HB2 0.00 -0.00 0.22 -0.04 1.64 1.82 2yqpA17 LEU 50 HB3 -0.01 0.02 0.03 -0.04 1.64 1.63 2yqpA17 LEU 50 HG 0.06 0.22 -0.01 -0.04 1.64 1.87 2yqpA17 LEU 50 HD13 0.01 -0.02 -0.05 -0.04 0.93 0.84 2yqpA17 LEU 50 HD23 0.06 -0.02 0.01 -0.04 0.89 0.89 2yqpA17 LEU 51 H -0.02 0.62 0.05 -0.55 8.37 8.47 2yqpA17 LEU 51 HA -0.03 0.03 0.40 -0.75 4.35 4.00 2yqpA17 LEU 51 HB2 -0.02 -0.02 0.11 -0.04 1.64 1.67 2yqpA17 LEU 51 HB3 -0.01 0.08 0.15 -0.04 1.64 1.82 2yqpA17 LEU 51 HG -0.02 -0.01 -0.32 -0.04 1.64 1.25 2yqpA17 LEU 51 HD13 -0.00 -0.02 -0.04 -0.04 0.93 0.82 2yqpA17 LEU 51 HD23 -0.01 -0.09 -0.11 -0.04 0.89 0.64 2yqpA17 GLN 52 H -0.09 0.08 -1.05 -0.55 8.47 6.87 2yqpA17 GLN 52 HA -0.04 0.11 0.66 -0.75 4.36 4.34 2yqpA17 GLN 52 HB2 -0.08 0.07 0.18 -0.04 2.15 2.28 2yqpA17 GLN 52 HB3 -0.06 -0.03 0.04 -0.04 2.02 1.93 2yqpA17 GLN 52 HG2 -0.02 -0.09 -0.03 -0.04 2.40 2.22 2yqpA17 GLN 52 HG3 0.00 0.19 0.13 -0.04 2.39 2.68 2yqpA17 GLN 52 HE21 0.02 0.02 0.04 -0.04 6.97 7.01 2yqpA17 GLN 52 HE22 0.01 -0.02 0.03 -0.04 7.69 7.67 2yqpA17 VAL 53 H -0.19 0.37 -0.07 -0.55 8.24 7.80 2yqpA17 VAL 53 HA -0.12 0.13 0.64 -0.75 4.13 4.02 2yqpA17 VAL 53 HB -0.18 0.04 0.18 -0.04 2.12 2.13 2yqpA17 VAL 53 HG13 -0.06 -0.01 0.02 -0.04 0.97 0.88 2yqpA17 VAL 53 HG23 -0.60 -0.03 0.01 -0.04 0.95 0.29 2yqpA17 LYS 54 H -0.07 0.34 -0.17 -0.55 8.42 7.96 2yqpA17 LYS 54 HA -0.03 0.06 0.39 -0.75 4.32 3.98 2yqpA17 LYS 54 HB2 -0.03 0.15 0.03 -0.04 1.87 1.98 2yqpA17 LYS 54 HB3 -0.02 -0.03 0.04 -0.04 1.79 1.74 2yqpA17 LYS 54 HG2 -0.04 0.24 0.06 -0.04 1.46 1.68 2yqpA17 LYS 54 HG3 -0.02 -0.03 0.00 -0.04 1.46 1.37 2yqpA17 LYS 54 HD2 -0.02 -0.00 0.03 -0.04 1.69 1.66 2yqpA17 LYS 54 HD3 -0.03 -0.00 -0.03 -0.04 1.68 1.58 2yqpA17 LYS 54 HE2 -0.02 -0.03 -0.03 -0.04 2.99 2.87 2yqpA17 LYS 54 HE3 -0.02 -0.02 -0.04 -0.04 2.99 2.87 2yqpA17 GLU 55 H -0.04 0.25 -0.68 -0.55 8.60 7.59 2yqpA17 GLU 55 HA -0.02 -0.10 0.40 -0.75 4.29 3.82 2yqpA17 GLU 55 HB2 -0.02 -0.04 0.10 -0.04 2.09 2.09 2yqpA17 GLU 55 HB3 -0.02 0.07 0.10 -0.04 1.99 2.09 2yqpA17 GLU 55 HG2 -0.03 0.12 0.09 -0.04 2.34 2.48 2yqpA17 GLU 55 HG3 -0.03 -0.07 -0.02 -0.04 2.34 2.17 2yqpA17 LYS 56 H -0.03 0.44 -0.51 -0.55 8.42 7.77 2yqpA17 LYS 56 HA -0.01 0.05 0.34 -0.75 4.32 3.94 2yqpA17 LYS 56 HB2 -0.01 -0.04 0.08 -0.04 1.87 1.86 2yqpA17 LYS 56 HB3 -0.02 0.05 0.16 -0.04 1.79 1.93 2yqpA17 LYS 56 HG2 -0.02 0.06 0.08 -0.04 1.46 1.53 2yqpA17 LYS 56 HG3 -0.01 0.00 -0.26 -0.04 1.46 1.15 2yqpA17 LYS 56 HD2 -0.01 -0.04 -0.04 -0.04 1.69 1.56 2yqpA17 LYS 56 HD3 -0.01 -0.02 0.02 -0.04 1.68 1.63 2yqpA17 LYS 56 HE2 -0.02 -0.05 -0.04 -0.04 2.99 2.84 2yqpA17 LYS 56 HE3 -0.03 0.10 -0.14 -0.04 2.99 2.88 2yqpA17 GLU 57 H -0.02 0.34 -0.38 -0.55 8.60 8.00 2yqpA17 GLU 57 HA -0.01 0.20 0.85 -0.75 4.29 4.58 2yqpA17 GLU 57 HB2 -0.01 -0.03 0.01 -0.04 2.09 2.01 2yqpA17 GLU 57 HB3 -0.01 -0.03 -0.04 -0.04 1.99 1.87 2yqpA17 GLU 57 HG2 -0.02 -0.02 0.09 -0.04 2.34 2.36 2yqpA17 GLU 57 HG3 -0.01 0.05 0.01 -0.04 2.34 2.35 2yqpA17 GLU 58 H -0.01 0.26 0.06 -0.55 8.60 8.36 2yqpA17 GLU 58 HA -0.01 0.05 0.47 -0.75 4.29 4.05 2yqpA17 GLU 58 HB2 -0.01 0.07 -0.07 -0.04 2.09 2.04 2yqpA17 GLU 58 HB3 -0.01 -0.03 0.03 -0.04 1.99 1.94 2yqpA17 GLU 58 HG2 -0.01 -0.01 -0.03 -0.04 2.34 2.25 2yqpA17 GLU 58 HG3 -0.01 -0.00 -0.02 -0.04 2.34 2.27 2yqpA17 LYS 59 H -0.01 0.15 0.15 -0.55 8.42 8.16 2yqpA17 LYS 59 HA -0.01 -0.06 0.49 -0.75 4.32 3.98 2yqpA17 LYS 59 HB2 -0.01 -0.01 0.19 -0.04 1.87 2.00 2yqpA17 LYS 59 HB3 -0.01 0.05 -0.02 -0.04 1.79 1.77 2yqpA17 LYS 59 HG2 -0.01 -0.02 0.04 -0.04 1.46 1.43 2yqpA17 LYS 59 HG3 -0.01 -0.04 0.03 -0.04 1.46 1.40 2yqpA17 LYS 59 HD2 -0.01 0.01 -0.01 -0.04 1.69 1.64 2yqpA17 LYS 59 HD3 -0.00 0.03 -0.03 -0.04 1.68 1.63 2yqpA17 LYS 59 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.93 2yqpA17 LYS 59 HE3 -0.00 -0.02 0.00 -0.04 2.99 2.93 2yqpA17 SER 60 H -0.00 0.05 0.12 -0.55 8.46 8.09 2yqpA17 SER 60 HA -0.00 0.24 0.62 -0.75 4.49 4.59 2yqpA17 SER 60 HB2 -0.00 0.16 -0.15 -0.04 3.95 3.91 2yqpA17 SER 60 HB3 -0.00 -0.07 0.05 -0.04 3.93 3.86