============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. HIS 10 0.900 -8.263 -12.167 -0.691 -99.200 -91.000 TRP 15 1.040 -0.818 -5.719 -5.501 -99.200 -91.000 TRP6 15 1.020 -2.772 -5.586 -4.143 -99.200 -91.000 PHE 16 1.000 -3.313 -6.409 1.716 -99.200 -91.000 HIS 17 0.900 3.780 -10.471 0.869 -99.200 -91.000 PHE 39 1.000 1.176 -0.877 -5.921 -99.200 -91.000 TYR 50 0.840 -5.919 -0.996 6.553 -99.200 -91.000 HIS 56 0.900 9.734 9.978 -7.839 -99.200 -91.000 HIS 62 0.900 6.890 3.839 4.069 -99.200 -91.000 TYR 63 0.840 2.509 8.916 -0.488 -99.200 -91.000 PHE 81 1.000 -9.021 4.952 -3.904 -99.200 -91.000 TRP 85 1.040 -8.672 -6.306 -4.441 -99.200 -91.000 TRP6 85 1.020 -9.373 -8.076 -3.008 -99.200 -91.000 HIS 90 0.900 -9.356 5.451 -9.014 -99.200 -91.000 TYR 91 0.840 -4.039 6.433 -5.143 -99.200 -91.000 TYR 93 0.840 -7.493 1.665 -12.321 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1csyA17 GLY 1 HA2 0.01 0.01 0.21 -0.51 4.01 3.73 1csyA17 GLY 1 HA3 0.01 -0.01 0.15 -0.51 4.01 3.65 1csyA17 SER 2 H 0.00 0.19 -0.00 -0.55 8.46 8.11 1csyA17 SER 2 HA 0.02 0.14 0.70 -0.75 4.49 4.60 1csyA17 SER 2 HB2 0.01 0.08 -0.13 -0.04 3.95 3.87 1csyA17 SER 2 HB3 0.01 0.01 0.07 -0.04 3.93 3.97 1csyA17 ARG 3 H 0.01 0.25 -0.14 -0.55 8.46 8.03 1csyA17 ARG 3 HA -0.00 0.22 0.87 -0.75 4.34 4.68 1csyA17 ARG 3 HB2 -0.02 0.03 0.09 -0.04 1.90 1.96 1csyA17 ARG 3 HB3 -0.03 0.05 0.17 -0.04 1.80 1.95 1csyA17 ARG 3 HG2 -0.02 0.04 -0.01 -0.04 1.67 1.65 1csyA17 ARG 3 HG3 -0.01 -0.10 -0.11 -0.04 1.67 1.41 1csyA17 ARG 3 HD2 -0.04 0.02 0.01 -0.04 3.22 3.17 1csyA17 ARG 3 HD3 -0.04 -0.00 0.02 -0.04 3.22 3.15 1csyA17 ARG 4 H 0.02 0.20 -0.62 -0.55 8.46 7.52 1csyA17 ARG 4 HA 0.04 -0.03 0.32 -0.75 4.34 3.92 1csyA17 ARG 4 HB2 0.02 -0.01 -0.03 -0.04 1.90 1.84 1csyA17 ARG 4 HB3 0.02 0.12 -0.15 -0.04 1.80 1.75 1csyA17 ARG 4 HG2 0.05 -0.07 -0.07 -0.04 1.67 1.54 1csyA17 ARG 4 HG3 0.04 -0.00 -0.02 -0.04 1.67 1.65 1csyA17 ARG 4 HD2 0.02 -0.01 -0.03 -0.04 3.22 3.17 1csyA17 ARG 4 HD3 0.02 0.03 -0.08 -0.04 3.22 3.15 1csyA17 ALA 5 H 0.07 0.01 -0.05 -0.55 8.40 7.88 1csyA17 ALA 5 HA 0.25 0.38 0.64 -0.75 4.34 4.85 1csyA17 ALA 5 HB3 0.15 -0.02 -0.00 -0.04 1.41 1.50 1csyA17 SER 6 H 0.11 0.15 0.07 -0.55 8.46 8.24 1csyA17 SER 6 HA 0.21 0.04 0.26 -0.75 4.49 4.25 1csyA17 SER 6 HB2 0.08 -0.06 0.13 -0.04 3.95 4.06 1csyA17 SER 6 HB3 0.06 0.02 -0.44 -0.04 3.93 3.53 1csyA17 VAL 7 H 0.18 0.12 0.08 -0.55 8.24 8.08 1csyA17 VAL 7 HA 0.15 -0.03 0.21 -0.75 4.13 3.72 1csyA17 VAL 7 HB 0.17 -0.08 0.10 -0.04 2.12 2.27 1csyA17 VAL 7 HG13 0.10 0.03 -0.06 -0.04 0.97 1.00 1csyA17 VAL 7 HG23 0.15 0.02 -0.06 -0.04 0.95 1.02 1csyA17 GLY 8 H 0.10 -0.01 -0.75 -0.55 8.43 7.23 1csyA17 GLY 8 HA2 0.06 -0.05 0.21 -0.51 4.01 3.72 1csyA17 GLY 8 HA3 0.06 0.09 0.08 -0.51 4.01 3.73 1csyA17 SER 9 H 0.09 0.31 -0.28 -0.55 8.46 8.04 1csyA17 SER 9 HA -0.06 0.01 0.50 -0.75 4.49 4.19 1csyA17 SER 9 HB2 -0.07 -0.13 0.03 -0.04 3.95 3.74 1csyA17 SER 9 HB3 -0.02 0.09 -0.15 -0.04 3.93 3.82 1csyA17 HIS 10 H -0.25 0.16 -0.11 -0.55 8.41 7.67 1csyA17 HIS 10 HA -0.21 0.16 0.75 -0.75 4.63 4.58 1csyA17 HIS 10 HB2 -0.30 -0.01 -0.22 -0.04 3.26 2.70 1csyA17 HIS 10 HB3 -0.62 0.02 0.10 -0.04 3.20 2.66 1csyA17 HIS 10 HD2 0.05 0.24 0.04 -0.04 6.97 7.26 1csyA17 HIS 10 HE1 0.25 0.00 -0.01 -0.04 7.75 7.96 1csyA17 GLU 11 H -0.30 0.15 -0.07 -0.55 8.60 7.83 1csyA17 GLU 11 HA -0.47 0.05 0.37 -0.75 4.29 3.48 1csyA17 GLU 11 HB2 -0.22 0.01 0.13 -0.04 2.09 1.96 1csyA17 GLU 11 HB3 -0.24 -0.03 0.09 -0.04 1.99 1.77 1csyA17 GLU 11 HG2 -0.23 0.02 0.02 -0.04 2.34 2.11 1csyA17 GLU 11 HG3 -0.17 0.00 0.01 -0.04 2.34 2.14 1csyA17 LYS 12 H -0.28 -0.00 -0.01 -0.55 8.42 7.57 1csyA17 LYS 12 HA -0.19 -0.04 0.38 -0.75 4.32 3.72 1csyA17 LYS 12 HB2 -0.27 -0.02 0.07 -0.04 1.87 1.60 1csyA17 LYS 12 HB3 -0.16 0.03 -0.03 -0.04 1.79 1.59 1csyA17 LYS 12 HG2 -0.13 0.01 0.06 -0.04 1.46 1.36 1csyA17 LYS 12 HG3 -0.17 -0.05 0.08 -0.04 1.46 1.28 1csyA17 LYS 12 HD2 -0.15 0.01 0.02 -0.04 1.69 1.53 1csyA17 LYS 12 HD3 -0.11 0.02 -0.00 -0.04 1.68 1.55 1csyA17 LYS 12 HE2 -0.07 0.01 0.00 -0.04 2.99 2.89 1csyA17 LYS 12 HE3 -0.08 0.00 0.01 -0.04 2.99 2.88 1csyA17 MET 13 H -0.10 0.12 0.26 -0.55 8.47 8.20 1csyA17 MET 13 HA -0.27 -0.00 0.34 -0.75 4.52 3.83 1csyA17 MET 13 HB2 -0.40 0.40 -0.46 -0.04 2.15 1.65 1csyA17 MET 13 HB3 -0.63 -0.28 -0.05 -0.04 2.03 1.03 1csyA17 MET 13 HG2 -0.63 -0.10 0.14 -0.04 2.63 2.00 1csyA17 MET 13 HG3 -0.30 0.18 0.23 -0.04 2.56 2.63 1csyA17 MET 13 HE3 -0.39 -0.00 -0.02 -0.04 2.10 1.65 1csyA17 PRO 14 HA -0.25 0.19 0.59 -0.51 4.44 4.46 1csyA17 PRO 14 HB2 -0.13 0.06 0.10 -0.04 2.28 2.26 1csyA17 PRO 14 HB3 -0.14 0.17 0.10 -0.04 2.02 2.11 1csyA17 PRO 14 HG2 -0.60 -0.04 0.19 -0.04 2.03 1.54 1csyA17 PRO 14 HG3 -0.17 0.14 0.11 -0.04 2.03 2.08 1csyA17 PRO 14 HD2 -1.15 0.12 0.20 -0.04 3.68 2.82 1csyA17 PRO 14 HD3 -0.36 0.17 0.21 -0.04 3.65 3.62 1csyA17 TRP 15 H -0.67 0.22 0.15 -0.55 7.97 7.13 1csyA17 TRP 15 HA -0.27 0.03 0.62 -0.75 4.62 4.25 1csyA17 TRP 15 HB2 -0.56 -0.13 0.26 -0.04 3.23 2.75 1csyA17 TRP 15 HB3 -0.71 0.10 0.27 -0.04 3.23 2.84 1csyA17 TRP 15 HD1 -0.11 0.06 0.07 -0.04 7.22 7.20 1csyA17 TRP 15 HE1 0.10 0.05 -0.00 -0.04 10.20 10.32 1csyA17 TRP 15 HE3 -0.15 -0.09 -0.35 -0.04 7.59 6.96 1csyA17 TRP 15 HZ2 0.15 0.02 -0.03 -0.04 7.44 7.54 1csyA17 TRP 15 HZ3 -0.07 -0.06 -0.14 -0.04 7.13 6.82 1csyA17 TRP 15 HH2 -0.55 -0.06 -0.08 -0.04 7.19 6.45 1csyA17 PHE 16 H -0.17 0.07 -1.57 -0.55 8.34 6.11 1csyA17 PHE 16 HA 0.05 0.15 0.98 -0.75 4.62 5.05 1csyA17 PHE 16 HB2 -0.84 -0.10 -0.19 -0.04 3.15 1.98 1csyA17 PHE 16 HB3 -0.42 0.28 0.07 -0.04 3.06 2.95 1csyA17 PHE 16 HD2 -0.13 -0.06 -0.25 -0.04 7.28 6.80 1csyA17 PHE 16 HE2 -0.18 -0.09 -0.12 -0.04 7.38 6.96 1csyA17 PHE 16 HZ -0.26 -0.03 -0.13 -0.04 7.32 6.86 1csyA17 HIS 17 H 0.17 0.29 -0.05 -0.55 8.41 8.27 1csyA17 HIS 17 HA 0.04 0.28 0.88 -0.75 4.63 5.07 1csyA17 HIS 17 HB2 -0.01 0.03 0.03 -0.04 3.26 3.27 1csyA17 HIS 17 HB3 -0.01 -0.11 0.16 -0.04 3.20 3.20 1csyA17 HIS 17 HD2 -0.03 -0.09 0.04 -0.04 6.97 6.85 1csyA17 HIS 17 HE1 -0.10 -0.02 0.15 -0.04 7.75 7.73 1csyA17 GLY 18 H 0.17 0.16 0.03 -0.55 8.43 8.24 1csyA17 GLY 18 HA2 -0.00 0.08 0.45 -0.51 4.01 4.02 1csyA17 GLY 18 HA3 0.02 -0.26 0.46 -0.51 4.01 3.72 1csyA17 LYS 19 H 0.04 -0.08 -0.92 -0.55 8.42 6.90 1csyA17 LYS 19 HA 0.00 0.07 0.39 -0.75 4.32 4.03 1csyA17 LYS 19 HB2 -0.04 -0.03 0.03 -0.04 1.87 1.79 1csyA17 LYS 19 HB3 -0.05 -0.03 0.09 -0.04 1.79 1.75 1csyA17 LYS 19 HG2 -0.16 -0.04 0.02 -0.04 1.46 1.23 1csyA17 LYS 19 HG3 -0.07 -0.11 -0.07 -0.04 1.46 1.17 1csyA17 LYS 19 HD2 0.03 0.08 0.11 -0.04 1.69 1.87 1csyA17 LYS 19 HD3 -0.01 0.03 -0.29 -0.04 1.68 1.37 1csyA17 LYS 19 HE2 -0.07 -0.01 -0.03 -0.04 2.99 2.84 1csyA17 LYS 19 HE3 -0.17 -0.00 0.02 -0.04 2.99 2.79 1csyA17 ILE 20 H 0.04 0.63 -0.35 -0.55 8.25 8.01 1csyA17 ILE 20 HA 0.02 -0.03 0.28 -0.75 4.18 3.69 1csyA17 ILE 20 HB 0.02 -0.11 -0.20 -0.04 1.89 1.56 1csyA17 ILE 20 HG12 0.10 0.09 0.02 -0.04 1.49 1.66 1csyA17 ILE 20 HG13 0.06 0.02 -0.32 -0.04 1.21 0.93 1csyA17 ILE 20 HG23 0.04 -0.03 -0.16 -0.04 0.93 0.74 1csyA17 ILE 20 HD13 0.06 -0.03 -0.16 -0.04 0.88 0.70 1csyA17 SER 21 H 0.01 -0.14 0.09 -0.55 8.46 7.88 1csyA17 SER 21 HA -0.00 0.38 0.80 -0.75 4.49 4.91 1csyA17 SER 21 HB2 0.00 -0.46 0.33 -0.04 3.95 3.78 1csyA17 SER 21 HB3 -0.00 0.08 0.13 -0.04 3.93 4.10 1csyA17 ARG 22 H -0.00 -0.29 0.20 -0.55 8.46 7.81 1csyA17 ARG 22 HA -0.09 0.21 0.36 -0.75 4.34 4.07 1csyA17 ARG 22 HB2 -0.08 0.30 -0.16 -0.04 1.90 1.92 1csyA17 ARG 22 HB3 -0.04 -0.08 -0.05 -0.04 1.80 1.58 1csyA17 ARG 22 HG2 -0.22 -0.04 -0.12 -0.04 1.67 1.24 1csyA17 ARG 22 HG3 -0.39 0.07 0.02 -0.04 1.67 1.33 1csyA17 ARG 22 HD2 -0.13 0.01 -0.07 -0.04 3.22 2.99 1csyA17 ARG 22 HD3 -0.09 0.05 -0.05 -0.04 3.22 3.09 1csyA17 GLU 23 H 0.01 0.13 0.23 -0.55 8.60 8.42 1csyA17 GLU 23 HA 0.07 0.27 0.68 -0.75 4.29 4.55 1csyA17 GLU 23 HB2 0.03 0.13 0.08 -0.04 2.09 2.29 1csyA17 GLU 23 HB3 0.02 0.06 0.16 -0.04 1.99 2.19 1csyA17 GLU 23 HG2 0.01 -0.19 0.15 -0.04 2.34 2.27 1csyA17 GLU 23 HG3 0.02 0.05 -0.33 -0.04 2.34 2.03 1csyA17 GLU 24 H 0.02 -0.02 0.17 -0.55 8.60 8.23 1csyA17 GLU 24 HA 0.02 0.18 0.36 -0.75 4.29 4.10 1csyA17 GLU 24 HB2 0.02 -0.32 0.16 -0.04 2.09 1.91 1csyA17 GLU 24 HB3 0.02 0.16 0.07 -0.04 1.99 2.20 1csyA17 GLU 24 HG2 0.01 -0.09 0.17 -0.04 2.34 2.39 1csyA17 GLU 24 HG3 0.01 0.11 0.11 -0.04 2.34 2.53 1csyA17 SER 25 H 0.03 -0.08 -0.76 -0.55 8.46 7.10 1csyA17 SER 25 HA 0.03 0.15 0.47 -0.75 4.49 4.39 1csyA17 SER 25 HB2 0.05 0.09 -0.07 -0.04 3.95 3.98 1csyA17 SER 25 HB3 0.03 -0.06 -0.17 -0.04 3.93 3.69 1csyA17 GLU 26 H 0.08 0.12 -0.34 -0.55 8.60 7.91 1csyA17 GLU 26 HA 0.05 0.13 0.50 -0.75 4.29 4.22 1csyA17 GLU 26 HB2 0.11 0.04 0.07 -0.04 2.09 2.27 1csyA17 GLU 26 HB3 0.12 0.03 0.33 -0.04 1.99 2.43 1csyA17 GLU 26 HG2 0.03 0.04 -0.34 -0.04 2.34 2.02 1csyA17 GLU 26 HG3 -0.00 -0.05 -0.05 -0.04 2.34 2.20 1csyA17 GLN 27 H 0.03 0.52 -0.19 -0.55 8.47 8.28 1csyA17 GLN 27 HA 0.01 0.16 0.60 -0.75 4.36 4.37 1csyA17 GLN 27 HB2 0.01 0.02 0.00 -0.04 2.15 2.14 1csyA17 GLN 27 HB3 0.01 -0.02 0.01 -0.04 2.02 1.99 1csyA17 GLN 27 HG2 0.02 -0.04 0.02 -0.04 2.40 2.36 1csyA17 GLN 27 HG3 0.01 0.19 0.02 -0.04 2.39 2.58 1csyA17 GLN 27 HE21 0.01 -0.00 -0.01 -0.04 6.97 6.92 1csyA17 GLN 27 HE22 0.01 0.08 0.03 -0.04 7.69 7.77 1csyA17 ILE 28 H 0.02 0.13 -0.47 -0.55 8.25 7.37 1csyA17 ILE 28 HA -0.00 0.06 0.45 -0.75 4.18 3.93 1csyA17 ILE 28 HB 0.01 -0.01 0.21 -0.04 1.89 2.06 1csyA17 ILE 28 HG12 -0.02 -0.09 0.06 -0.04 1.49 1.40 1csyA17 ILE 28 HG13 0.00 -0.00 0.07 -0.04 1.21 1.24 1csyA17 ILE 28 HG23 -0.02 0.01 -0.32 -0.04 0.93 0.56 1csyA17 ILE 28 HD13 0.02 -0.03 -0.05 -0.04 0.88 0.78 1csyA17 VAL 29 H 0.01 0.32 -0.40 -0.55 8.24 7.63 1csyA17 VAL 29 HA 0.00 0.28 0.37 -0.75 4.13 4.03 1csyA17 VAL 29 HB 0.01 0.03 0.07 -0.04 2.12 2.19 1csyA17 VAL 29 HG13 0.00 -0.02 -0.28 -0.04 0.97 0.63 1csyA17 VAL 29 HG23 0.03 -0.05 -0.12 -0.04 0.95 0.77 1csyA17 LEU 30 H 0.00 -0.02 -1.08 -0.55 8.37 6.73 1csyA17 LEU 30 HA -0.00 -0.04 0.21 -0.75 4.35 3.77 1csyA17 LEU 30 HB2 -0.00 -0.10 0.06 -0.04 1.64 1.55 1csyA17 LEU 30 HB3 0.00 -0.11 0.21 -0.04 1.64 1.70 1csyA17 LEU 30 HG -0.00 0.09 -0.20 -0.04 1.64 1.49 1csyA17 LEU 30 HD13 -0.00 -0.03 -0.17 -0.04 0.93 0.69 1csyA17 LEU 30 HD23 0.00 -0.15 0.05 -0.04 0.89 0.76 1csyA17 ILE 31 H -0.00 0.19 -0.56 -0.55 8.25 7.33 1csyA17 ILE 31 HA -0.00 -0.03 0.39 -0.75 4.18 3.79 1csyA17 ILE 31 HB -0.01 0.04 0.13 -0.04 1.89 2.01 1csyA17 ILE 31 HG12 -0.00 0.16 0.36 -0.04 1.49 1.97 1csyA17 ILE 31 HG13 -0.01 -0.16 0.19 -0.04 1.21 1.19 1csyA17 ILE 31 HG23 -0.01 -0.05 -0.01 -0.04 0.93 0.82 1csyA17 ILE 31 HD13 -0.00 -0.06 -0.02 -0.04 0.88 0.76 1csyA17 GLY 32 H -0.01 0.58 0.06 -0.55 8.43 8.51 1csyA17 GLY 32 HA2 -0.00 0.08 0.83 -0.51 4.01 4.40 1csyA17 GLY 32 HA3 -0.01 0.16 0.29 -0.51 4.01 3.94 1csyA17 SER 33 H 0.01 0.26 0.17 -0.55 8.46 8.35 1csyA17 SER 33 HA 0.03 -0.04 0.21 -0.75 4.49 3.93 1csyA17 SER 33 HB2 0.01 0.51 -0.27 -0.04 3.95 4.16 1csyA17 SER 33 HB3 0.02 -0.46 0.13 -0.04 3.93 3.58 1csyA17 LYS 34 H 0.01 0.11 -0.08 -0.55 8.42 7.90 1csyA17 LYS 34 HA -0.01 0.04 0.23 -0.75 4.32 3.82 1csyA17 LYS 34 HB2 -0.00 0.06 -0.53 -0.04 1.87 1.36 1csyA17 LYS 34 HB3 0.00 0.09 0.42 -0.04 1.79 2.26 1csyA17 LYS 34 HG2 -0.01 -0.01 -0.07 -0.04 1.46 1.32 1csyA17 LYS 34 HG3 -0.02 -0.00 0.01 -0.04 1.46 1.41 1csyA17 LYS 34 HD2 -0.01 0.04 -0.06 -0.04 1.69 1.62 1csyA17 LYS 34 HD3 -0.00 0.02 -0.02 -0.04 1.68 1.64 1csyA17 LYS 34 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.91 1csyA17 LYS 34 HE3 -0.01 -0.00 0.00 -0.04 2.99 2.94 1csyA17 THR 35 H 0.01 0.62 -0.73 -0.55 8.28 7.63 1csyA17 THR 35 HA 0.01 0.07 0.25 -0.75 4.39 3.96 1csyA17 THR 35 HB 0.03 0.00 -0.22 -0.04 4.32 4.10 1csyA17 THR 35 HG23 0.02 0.00 0.03 -0.04 1.22 1.23 1csyA17 ASN 36 H 0.01 -0.20 -1.63 -0.55 8.53 6.17 1csyA17 ASN 36 HA 0.04 0.27 0.46 -0.75 4.76 4.77 1csyA17 ASN 36 HB2 -0.04 0.01 0.02 -0.04 2.88 2.83 1csyA17 ASN 36 HB3 0.01 0.14 -0.04 -0.04 2.79 2.86 1csyA17 ASN 36 HD21 0.13 0.28 0.17 -0.04 7.03 7.57 1csyA17 ASN 36 HD22 0.23 -0.14 -0.09 -0.04 7.74 7.70 1csyA17 GLY 37 H 0.09 0.16 0.21 -0.55 8.43 8.34 1csyA17 GLY 37 HA2 0.07 0.46 0.31 -0.51 4.01 4.33 1csyA17 GLY 37 HA3 0.07 0.23 0.77 -0.51 4.01 4.58 1csyA17 LYS 38 H 0.10 -0.07 0.12 -0.55 8.42 8.02 1csyA17 LYS 38 HA 0.17 0.31 0.82 -0.75 4.32 4.86 1csyA17 LYS 38 HB2 0.06 -0.07 -0.07 -0.04 1.87 1.75 1csyA17 LYS 38 HB3 0.07 -0.11 0.06 -0.04 1.79 1.77 1csyA17 LYS 38 HG2 0.02 0.19 -0.44 -0.04 1.46 1.19 1csyA17 LYS 38 HG3 0.01 -0.12 -0.38 -0.04 1.46 0.94 1csyA17 LYS 38 HD2 0.02 -0.01 -0.65 -0.04 1.69 1.01 1csyA17 LYS 38 HD3 0.04 -0.12 -0.20 -0.04 1.68 1.36 1csyA17 LYS 38 HE2 0.01 -0.27 -0.22 -0.04 2.99 2.47 1csyA17 LYS 38 HE3 -0.02 0.25 0.06 -0.04 2.99 3.25 1csyA17 PHE 39 H 0.01 0.67 0.36 -0.55 8.34 8.82 1csyA17 PHE 39 HA 0.04 0.03 0.82 -0.75 4.62 4.76 1csyA17 PHE 39 HB2 0.03 -0.08 -0.07 -0.04 3.15 2.99 1csyA17 PHE 39 HB3 0.02 0.14 -0.52 -0.04 3.06 2.66 1csyA17 PHE 39 HD2 -0.04 0.01 -0.14 -0.04 7.28 7.08 1csyA17 PHE 39 HE2 -0.32 -0.01 -0.20 -0.04 7.38 6.82 1csyA17 PHE 39 HZ -0.88 0.01 -0.13 -0.04 7.32 6.27 1csyA17 LEU 40 H 0.15 0.93 0.38 -0.55 8.37 9.28 1csyA17 LEU 40 HA -0.14 0.05 0.97 -0.75 4.35 4.48 1csyA17 LEU 40 HB2 -0.02 0.01 0.14 -0.04 1.64 1.72 1csyA17 LEU 40 HB3 -0.05 -0.16 -0.02 -0.04 1.64 1.37 1csyA17 LEU 40 HG 0.07 0.32 0.31 -0.04 1.64 2.30 1csyA17 LEU 40 HD13 0.04 0.03 -0.27 -0.04 0.93 0.68 1csyA17 LEU 40 HD23 0.03 -0.04 -0.07 -0.04 0.89 0.77 1csyA17 ILE 41 H 0.09 0.37 0.29 -0.55 8.25 8.45 1csyA17 ILE 41 HA 0.05 -0.05 0.77 -0.75 4.18 4.20 1csyA17 ILE 41 HB 0.01 -0.02 0.07 -0.04 1.89 1.91 1csyA17 ILE 41 HG12 -0.30 -0.04 -0.09 -0.04 1.49 1.02 1csyA17 ILE 41 HG13 -0.42 -0.00 -0.37 -0.04 1.21 0.38 1csyA17 ILE 41 HG23 -0.00 -0.01 0.13 -0.04 0.93 1.01 1csyA17 ILE 41 HD13 -0.05 0.02 -0.10 -0.04 0.88 0.71 1csyA17 ARG 42 H -0.07 0.25 0.22 -0.55 8.46 8.31 1csyA17 ARG 42 HA -0.14 0.01 1.07 -0.75 4.34 4.54 1csyA17 ARG 42 HB2 -0.02 -0.01 -0.05 -0.04 1.90 1.77 1csyA17 ARG 42 HB3 -0.02 0.27 0.21 -0.04 1.80 2.21 1csyA17 ARG 42 HG2 -0.00 -0.16 -0.34 -0.04 1.67 1.12 1csyA17 ARG 42 HG3 -0.02 0.20 -0.03 -0.04 1.67 1.78 1csyA17 ARG 42 HD2 -0.04 0.01 -0.12 -0.04 3.22 3.02 1csyA17 ARG 42 HD3 -0.08 -0.11 -0.03 -0.04 3.22 2.97 1csyA17 ALA 43 H -0.12 0.11 0.20 -0.55 8.40 8.05 1csyA17 ALA 43 HA -0.45 0.11 1.02 -0.75 4.34 4.26 1csyA17 ALA 43 HB3 -0.45 0.01 -0.09 -0.04 1.41 0.84 1csyA17 ARG 44 H 0.29 0.06 0.02 -0.55 8.46 8.29 1csyA17 ARG 44 HA 0.08 0.28 0.83 -0.75 4.34 4.77 1csyA17 ARG 44 HB2 0.20 0.28 0.15 -0.04 1.90 2.49 1csyA17 ARG 44 HB3 0.23 -0.27 0.14 -0.04 1.80 1.86 1csyA17 ARG 44 HG2 0.08 -0.01 -0.09 -0.04 1.67 1.60 1csyA17 ARG 44 HG3 0.07 0.06 0.01 -0.04 1.67 1.77 1csyA17 ARG 44 HD2 0.06 0.06 0.04 -0.04 3.22 3.34 1csyA17 ARG 44 HD3 0.06 -0.10 0.10 -0.04 3.22 3.23 1csyA17 ASP 45 H 0.38 0.12 0.07 -0.55 8.40 8.42 1csyA17 ASP 45 HA 0.12 0.16 0.27 -0.75 4.63 4.43 1csyA17 ASP 45 HB2 0.07 0.31 -0.29 -0.04 2.71 2.75 1csyA17 ASP 45 HB3 0.08 -0.03 -0.12 -0.04 2.70 2.58 1csyA17 ASN 46 H 0.08 0.23 0.04 -0.55 8.53 8.33 1csyA17 ASN 46 HA 0.09 0.21 0.84 -0.75 4.76 5.15 1csyA17 ASN 46 HB2 0.05 0.03 0.19 -0.04 2.88 3.11 1csyA17 ASN 46 HB3 0.07 0.05 0.06 -0.04 2.79 2.93 1csyA17 ASN 46 HD21 0.03 0.01 0.02 -0.04 7.03 7.05 1csyA17 ASN 46 HD22 0.03 0.00 0.12 -0.04 7.74 7.85 1csyA17 ASN 47 H 0.07 0.10 -0.84 -0.55 8.53 7.32 1csyA17 ASN 47 HA 0.01 0.09 0.36 -0.75 4.76 4.47 1csyA17 ASN 47 HB2 0.03 -0.09 -0.40 -0.04 2.88 2.38 1csyA17 ASN 47 HB3 0.02 -0.00 0.16 -0.04 2.79 2.93 1csyA17 ASN 47 HD21 0.01 -0.03 0.03 -0.04 7.03 7.00 1csyA17 ASN 47 HD22 0.01 -0.01 0.05 -0.04 7.74 7.74 1csyA17 GLY 48 H -0.02 0.24 0.02 -0.55 8.43 8.13 1csyA17 GLY 48 HA2 -0.01 0.09 0.33 -0.51 4.01 3.92 1csyA17 GLY 48 HA3 0.02 0.05 0.54 -0.51 4.01 4.12 1csyA17 SER 49 H 0.03 0.25 0.24 -0.55 8.46 8.44 1csyA17 SER 49 HA -0.30 0.10 0.70 -0.75 4.49 4.23 1csyA17 SER 49 HB2 -0.06 0.43 0.34 -0.04 3.95 4.62 1csyA17 SER 49 HB3 -0.06 0.03 -0.05 -0.04 3.93 3.81 1csyA17 TYR 50 H -0.18 0.27 0.24 -0.55 8.29 8.07 1csyA17 TYR 50 HA -0.00 0.21 1.03 -0.75 4.56 5.05 1csyA17 TYR 50 HB2 -0.01 -0.07 0.04 -0.04 3.06 2.99 1csyA17 TYR 50 HB3 -0.03 0.26 0.29 -0.04 2.98 3.45 1csyA17 TYR 50 HD2 0.01 0.07 -0.24 -0.04 7.15 6.96 1csyA17 TYR 50 HE2 0.06 -0.08 0.00 -0.04 6.85 6.79 1csyA17 ALA 51 H 0.11 0.66 0.32 -0.55 8.40 8.94 1csyA17 ALA 51 HA 0.10 0.18 0.70 -0.75 4.34 4.57 1csyA17 ALA 51 HB3 0.02 0.00 -0.14 -0.04 1.41 1.25 1csyA17 LEU 52 H 0.15 0.51 0.26 -0.55 8.37 8.74 1csyA17 LEU 52 HA 0.10 -0.02 0.71 -0.75 4.35 4.39 1csyA17 LEU 52 HB2 0.07 -0.01 0.03 -0.04 1.64 1.69 1csyA17 LEU 52 HB3 0.23 0.03 0.15 -0.04 1.64 2.00 1csyA17 LEU 52 HG 0.41 -0.06 -0.39 -0.04 1.64 1.56 1csyA17 LEU 52 HD13 0.23 -0.02 -0.29 -0.04 0.93 0.80 1csyA17 LEU 52 HD23 0.14 0.02 -0.11 -0.04 0.89 0.90 1csyA17 CYS 53 H 0.17 0.31 0.21 -0.55 8.50 8.64 1csyA17 CYS 53 HA 0.26 0.29 1.17 -0.75 4.58 5.54 1csyA17 CYS 53 HB2 0.16 0.09 0.22 -0.04 2.97 3.40 1csyA17 CYS 53 HB3 0.42 0.01 0.06 -0.04 2.97 3.42 1csyA17 LEU 54 H 0.06 0.34 0.17 -0.55 8.37 8.40 1csyA17 LEU 54 HA 0.13 0.12 1.04 -0.75 4.35 4.89 1csyA17 LEU 54 HB2 0.26 0.42 0.37 -0.04 1.64 2.64 1csyA17 LEU 54 HB3 0.26 -0.14 -0.30 -0.04 1.64 1.42 1csyA17 LEU 54 HG 0.15 0.17 -0.09 -0.04 1.64 1.83 1csyA17 LEU 54 HD13 0.27 -0.03 -0.16 -0.04 0.93 0.97 1csyA17 LEU 54 HD23 0.11 -0.05 -0.33 -0.04 0.89 0.59 1csyA17 LEU 55 H 0.11 0.69 0.29 -0.55 8.37 8.91 1csyA17 LEU 55 HA 0.03 0.16 1.08 -0.75 4.35 4.87 1csyA17 LEU 55 HB2 0.03 0.11 -0.17 -0.04 1.64 1.57 1csyA17 LEU 55 HB3 0.05 -0.06 0.03 -0.04 1.64 1.62 1csyA17 LEU 55 HG 0.03 -0.27 -0.19 -0.04 1.64 1.17 1csyA17 LEU 55 HD13 -0.01 -0.00 -0.30 -0.04 0.93 0.57 1csyA17 LEU 55 HD23 0.00 0.03 -0.21 -0.04 0.89 0.68 1csyA17 HIS 56 H 0.12 0.32 0.14 -0.55 8.41 8.44 1csyA17 HIS 56 HA 0.03 0.19 0.65 -0.75 4.63 4.74 1csyA17 HIS 56 HB2 0.02 0.07 0.14 -0.04 3.26 3.44 1csyA17 HIS 56 HB3 0.00 -0.22 0.30 -0.04 3.20 3.23 1csyA17 HIS 56 HD2 0.01 -0.01 0.01 -0.04 6.97 6.94 1csyA17 HIS 56 HE1 0.01 0.06 -0.08 -0.04 7.75 7.69 1csyA17 GLU 57 H -0.08 0.05 0.18 -0.55 8.60 8.21 1csyA17 GLU 57 HA -0.14 0.35 0.90 -0.75 4.29 4.65 1csyA17 GLU 57 HB2 -0.30 -0.02 0.01 -0.04 2.09 1.74 1csyA17 GLU 57 HB3 -0.20 0.08 0.16 -0.04 1.99 1.99 1csyA17 GLU 57 HG2 -1.02 -0.08 -0.74 -0.04 2.34 0.46 1csyA17 GLU 57 HG3 -1.17 -0.00 -0.10 -0.04 2.34 1.04 1csyA17 GLY 58 H -0.02 -0.32 0.12 -0.55 8.43 7.67 1csyA17 GLY 58 HA2 -0.02 0.08 0.21 -0.51 4.01 3.78 1csyA17 GLY 58 HA3 -0.03 0.27 0.78 -0.51 4.01 4.52 1csyA17 LYS 59 H 0.02 -0.24 0.10 -0.55 8.42 7.74 1csyA17 LYS 59 HA -0.01 0.19 0.79 -0.75 4.32 4.54 1csyA17 LYS 59 HB2 0.06 -0.11 0.17 -0.04 1.87 1.94 1csyA17 LYS 59 HB3 0.00 0.12 0.07 -0.04 1.79 1.94 1csyA17 LYS 59 HG2 0.02 0.06 -0.05 -0.04 1.46 1.45 1csyA17 LYS 59 HG3 0.00 0.33 -0.63 -0.04 1.46 1.13 1csyA17 LYS 59 HD2 0.01 0.12 -0.16 -0.04 1.69 1.61 1csyA17 LYS 59 HD3 0.02 -0.30 -0.16 -0.04 1.68 1.19 1csyA17 LYS 59 HE2 0.20 0.02 -0.02 -0.04 2.99 3.15 1csyA17 LYS 59 HE3 0.14 -0.03 0.01 -0.04 2.99 3.07 1csyA17 VAL 60 H -0.04 0.18 0.08 -0.55 8.24 7.91 1csyA17 VAL 60 HA -0.07 0.06 0.61 -0.75 4.13 3.98 1csyA17 VAL 60 HB -0.06 0.03 0.10 -0.04 2.12 2.15 1csyA17 VAL 60 HG13 -0.18 -0.02 -0.12 -0.04 0.97 0.62 1csyA17 VAL 60 HG23 -0.13 0.03 0.01 -0.04 0.95 0.82 1csyA17 LEU 61 H -0.17 0.88 0.53 -0.55 8.37 9.06 1csyA17 LEU 61 HA -0.32 0.21 1.07 -0.75 4.35 4.55 1csyA17 LEU 61 HB2 -0.18 -0.07 -0.02 -0.04 1.64 1.32 1csyA17 LEU 61 HB3 -0.45 0.00 0.10 -0.04 1.64 1.26 1csyA17 LEU 61 HG -0.04 0.02 -0.02 -0.04 1.64 1.57 1csyA17 LEU 61 HD13 0.00 -0.02 -0.02 -0.04 0.93 0.85 1csyA17 LEU 61 HD23 -0.10 0.02 -0.30 -0.04 0.89 0.47 1csyA17 HIS 62 H -0.40 0.23 0.23 -0.55 8.41 7.92 1csyA17 HIS 62 HA -0.13 0.38 1.04 -0.75 4.63 5.17 1csyA17 HIS 62 HB2 -0.11 -0.03 0.03 -0.04 3.26 3.11 1csyA17 HIS 62 HB3 -0.06 -0.01 -0.06 -0.04 3.20 3.03 1csyA17 HIS 62 HD2 -0.04 -0.02 -0.13 -0.04 6.97 6.74 1csyA17 HIS 62 HE1 -0.00 -0.05 -0.06 -0.04 7.75 7.59 1csyA17 TYR 63 H 0.15 0.72 0.24 -0.55 8.29 8.86 1csyA17 TYR 63 HA 0.07 0.16 1.03 -0.75 4.56 5.07 1csyA17 TYR 63 HB2 0.08 -0.08 0.16 -0.04 3.06 3.17 1csyA17 TYR 63 HB3 0.07 0.04 0.03 -0.04 2.98 3.08 1csyA17 TYR 63 HD2 0.06 -0.02 -0.04 -0.04 7.15 7.10 1csyA17 TYR 63 HE2 0.01 -0.01 -0.07 -0.04 6.85 6.75 1csyA17 ARG 64 H 0.15 0.14 0.15 -0.55 8.46 8.35 1csyA17 ARG 64 HA 0.07 0.13 0.61 -0.75 4.34 4.40 1csyA17 ARG 64 HB2 0.04 0.06 0.02 -0.04 1.90 1.98 1csyA17 ARG 64 HB3 0.04 0.03 0.12 -0.04 1.80 1.95 1csyA17 ARG 64 HG2 0.09 -0.03 0.18 -0.04 1.67 1.88 1csyA17 ARG 64 HG3 0.08 -0.05 0.12 -0.04 1.67 1.77 1csyA17 ARG 64 HD2 0.04 0.02 0.03 -0.04 3.22 3.28 1csyA17 ARG 64 HD3 0.05 -0.00 0.04 -0.04 3.22 3.27 1csyA17 ILE 65 H 0.05 0.64 0.47 -0.55 8.25 8.86 1csyA17 ILE 65 HA 0.04 0.13 0.97 -0.75 4.18 4.56 1csyA17 ILE 65 HB 0.10 0.03 -0.50 -0.04 1.89 1.47 1csyA17 ILE 65 HG12 0.03 -0.08 -0.19 -0.04 1.49 1.21 1csyA17 ILE 65 HG13 0.05 0.15 -0.14 -0.04 1.21 1.23 1csyA17 ILE 65 HG23 0.04 -0.06 -0.19 -0.04 0.93 0.69 1csyA17 ILE 65 HD13 0.07 0.02 -0.11 -0.04 0.88 0.81 1csyA17 ASP 66 H -0.01 0.61 0.20 -0.55 8.40 8.65 1csyA17 ASP 66 HA -0.09 0.20 1.02 -0.75 4.63 5.00 1csyA17 ASP 66 HB2 -0.02 0.00 -0.04 -0.04 2.71 2.62 1csyA17 ASP 66 HB3 -0.02 0.21 0.24 -0.04 2.70 3.08 1csyA17 LYS 67 H -0.04 0.20 0.15 -0.55 8.42 8.17 1csyA17 LYS 67 HA -0.02 -0.08 0.26 -0.75 4.32 3.72 1csyA17 LYS 67 HB2 -0.03 -0.19 -0.19 -0.04 1.87 1.42 1csyA17 LYS 67 HB3 -0.07 0.32 -0.07 -0.04 1.79 1.92 1csyA17 LYS 67 HG2 -0.04 0.05 -0.06 -0.04 1.46 1.38 1csyA17 LYS 67 HG3 -0.03 -0.55 0.06 -0.04 1.46 0.91 1csyA17 LYS 67 HD2 -0.06 0.23 -0.03 -0.04 1.69 1.79 1csyA17 LYS 67 HD3 -0.05 0.07 -0.01 -0.04 1.68 1.65 1csyA17 LYS 67 HE2 -0.02 -0.08 0.01 -0.04 2.99 2.86 1csyA17 LYS 67 HE3 -0.02 -0.06 -0.06 -0.04 2.99 2.81 1csyA17 ASP 68 H -0.02 -0.01 -0.01 -0.55 8.40 7.81 1csyA17 ASP 68 HA -0.02 0.30 0.72 -0.75 4.63 4.87 1csyA17 ASP 68 HB2 -0.03 -0.01 -0.26 -0.04 2.71 2.37 1csyA17 ASP 68 HB3 -0.02 -0.01 0.13 -0.04 2.70 2.76 1csyA17 LYS 69 H -0.02 0.15 -0.02 -0.55 8.42 7.98 1csyA17 LYS 69 HA -0.01 0.06 0.30 -0.75 4.32 3.92 1csyA17 LYS 69 HB2 -0.01 0.22 -0.06 -0.04 1.87 1.98 1csyA17 LYS 69 HB3 -0.01 0.04 0.15 -0.04 1.79 1.92 1csyA17 LYS 69 HG2 -0.01 0.05 -0.05 -0.04 1.46 1.41 1csyA17 LYS 69 HG3 -0.01 -0.02 -0.03 -0.04 1.46 1.36 1csyA17 LYS 69 HD2 -0.02 -0.28 -0.40 -0.04 1.69 0.95 1csyA17 LYS 69 HD3 -0.01 0.13 -0.30 -0.04 1.68 1.46 1csyA17 LYS 69 HE2 -0.01 0.03 -0.07 -0.04 2.99 2.90 1csyA17 LYS 69 HE3 -0.01 -0.01 -0.07 -0.04 2.99 2.85 1csyA17 THR 70 H -0.01 -0.30 -1.05 -0.55 8.28 6.37 1csyA17 THR 70 HA -0.00 0.27 0.78 -0.75 4.39 4.69 1csyA17 THR 70 HB -0.00 -0.16 0.02 -0.04 4.32 4.14 1csyA17 THR 70 HG23 0.01 -0.02 -0.13 -0.04 1.22 1.04 1csyA17 GLY 71 H -0.01 -0.21 -0.04 -0.55 8.43 7.63 1csyA17 GLY 71 HA2 -0.00 0.05 0.28 -0.51 4.01 3.83 1csyA17 GLY 71 HA3 0.01 0.30 0.93 -0.51 4.01 4.74 1csyA17 LYS 72 H 0.01 -0.08 -0.06 -0.55 8.42 7.74 1csyA17 LYS 72 HA 0.05 0.21 0.56 -0.75 4.32 4.39 1csyA17 LYS 72 HB2 0.02 -0.04 0.22 -0.04 1.87 2.03 1csyA17 LYS 72 HB3 0.06 0.09 0.53 -0.04 1.79 2.44 1csyA17 LYS 72 HG2 0.02 -0.07 0.02 -0.04 1.46 1.39 1csyA17 LYS 72 HG3 0.04 -0.04 0.11 -0.04 1.46 1.53 1csyA17 LYS 72 HD2 0.07 0.15 0.09 -0.04 1.69 1.96 1csyA17 LYS 72 HD3 0.04 -0.09 -0.27 -0.04 1.68 1.33 1csyA17 LYS 72 HE2 0.03 0.04 -0.06 -0.04 2.99 2.95 1csyA17 LYS 72 HE3 0.04 -0.04 -0.00 -0.04 2.99 2.95 1csyA17 LEU 73 H 0.06 0.40 0.20 -0.55 8.37 8.49 1csyA17 LEU 73 HA -0.03 0.25 1.29 -0.75 4.35 5.10 1csyA17 LEU 73 HB2 0.05 -0.09 -0.07 -0.04 1.64 1.49 1csyA17 LEU 73 HB3 -0.07 0.09 0.06 -0.04 1.64 1.68 1csyA17 LEU 73 HG 0.12 -0.04 -0.32 -0.04 1.64 1.37 1csyA17 LEU 73 HD13 0.20 -0.09 -0.34 -0.04 0.93 0.66 1csyA17 LEU 73 HD23 0.17 -0.01 -0.20 -0.04 0.89 0.81 1csyA17 SER 74 H -0.01 0.46 -0.78 -0.55 8.46 7.58 1csyA17 SER 74 HA 0.04 -0.07 0.52 -0.75 4.49 4.23 1csyA17 SER 74 HB2 -0.06 0.19 0.20 -0.04 3.95 4.24 1csyA17 SER 74 HB3 -0.03 -0.08 -0.45 -0.04 3.93 3.33 1csyA17 ILE 75 H 0.01 0.24 -0.01 -0.55 8.25 7.94 1csyA17 ILE 75 HA 0.03 0.16 0.84 -0.75 4.18 4.45 1csyA17 ILE 75 HB 0.04 -0.22 0.11 -0.04 1.89 1.78 1csyA17 ILE 75 HG12 0.02 0.03 -0.13 -0.04 1.49 1.37 1csyA17 ILE 75 HG13 0.05 -0.06 -0.09 -0.04 1.21 1.06 1csyA17 ILE 75 HG23 0.04 0.02 0.06 -0.04 0.93 1.00 1csyA17 ILE 75 HD13 -0.07 0.02 -0.05 -0.04 0.88 0.74 1csyA17 PRO 76 HA 0.00 0.11 0.35 -0.51 4.44 4.39 1csyA17 PRO 76 HB2 0.03 0.01 0.10 -0.04 2.28 2.38 1csyA17 PRO 76 HB3 0.02 0.05 0.08 -0.04 2.02 2.13 1csyA17 PRO 76 HG2 0.06 0.00 0.13 -0.04 2.03 2.18 1csyA17 PRO 76 HG3 0.03 0.05 0.06 -0.04 2.03 2.12 1csyA17 PRO 76 HD2 0.05 0.17 0.29 -0.04 3.68 4.16 1csyA17 PRO 76 HD3 0.03 0.14 0.24 -0.04 3.65 4.01 1csyA17 GLU 77 H 0.03 0.04 0.03 -0.55 8.60 8.15 1csyA17 GLU 77 HA 0.00 0.21 0.67 -0.75 4.29 4.42 1csyA17 GLU 77 HB2 0.02 -0.07 0.06 -0.04 2.09 2.05 1csyA17 GLU 77 HB3 0.00 0.08 0.03 -0.04 1.99 2.06 1csyA17 GLU 77 HG2 0.02 0.06 -0.02 -0.04 2.34 2.35 1csyA17 GLU 77 HG3 0.03 -0.09 0.01 -0.04 2.34 2.25 1csyA17 GLY 78 H 0.01 -0.14 -0.23 -0.55 8.43 7.53 1csyA17 GLY 78 HA2 0.03 0.08 0.17 -0.51 4.01 3.78 1csyA17 GLY 78 HA3 0.08 -0.17 0.27 -0.51 4.01 3.68 1csyA17 LYS 79 H 0.10 -0.11 -0.01 -0.55 8.42 7.84 1csyA17 LYS 79 HA -0.06 0.34 0.71 -0.75 4.32 4.56 1csyA17 LYS 79 HB2 0.26 0.05 -0.19 -0.04 1.87 1.95 1csyA17 LYS 79 HB3 -0.28 -0.07 0.09 -0.04 1.79 1.49 1csyA17 LYS 79 HG2 -0.37 0.00 0.07 -0.04 1.46 1.12 1csyA17 LYS 79 HG3 -0.32 0.01 0.16 -0.04 1.46 1.26 1csyA17 LYS 79 HD2 -0.05 0.17 0.14 -0.04 1.69 1.90 1csyA17 LYS 79 HD3 0.03 0.04 0.02 -0.04 1.68 1.73 1csyA17 LYS 79 HE2 -0.12 -0.04 0.04 -0.04 2.99 2.82 1csyA17 LYS 79 HE3 -0.04 0.03 0.04 -0.04 2.99 2.98 1csyA17 LYS 80 H -0.69 0.27 0.16 -0.55 8.42 7.61 1csyA17 LYS 80 HA -0.16 -0.00 0.83 -0.75 4.32 4.23 1csyA17 LYS 80 HB2 -0.28 -0.01 -0.00 -0.04 1.87 1.54 1csyA17 LYS 80 HB3 -0.15 0.01 0.03 -0.04 1.79 1.64 1csyA17 LYS 80 HG2 -0.10 0.25 -0.26 -0.04 1.46 1.31 1csyA17 LYS 80 HG3 -0.16 -0.10 -0.59 -0.04 1.46 0.56 1csyA17 LYS 80 HD2 -0.08 0.06 -0.10 -0.04 1.69 1.53 1csyA17 LYS 80 HD3 -0.11 -0.04 -0.08 -0.04 1.68 1.41 1csyA17 LYS 80 HE2 -0.07 -0.06 -0.07 -0.04 2.99 2.74 1csyA17 LYS 80 HE3 -0.06 0.06 -0.07 -0.04 2.99 2.88 1csyA17 PHE 81 H -0.00 0.64 0.38 -0.55 8.34 8.81 1csyA17 PHE 81 HA -0.06 0.20 0.80 -0.75 4.62 4.80 1csyA17 PHE 81 HB2 -0.08 0.04 -0.16 -0.04 3.15 2.91 1csyA17 PHE 81 HB3 -0.04 -0.22 0.09 -0.04 3.06 2.85 1csyA17 PHE 81 HD2 -0.17 -0.09 -0.21 -0.04 7.28 6.78 1csyA17 PHE 81 HE2 -0.49 0.02 -0.08 -0.04 7.38 6.79 1csyA17 PHE 81 HZ -0.01 0.05 -0.07 -0.04 7.32 7.25 1csyA17 ASP 82 H 0.24 0.07 0.22 -0.55 8.40 8.38 1csyA17 ASP 82 HA 0.09 0.18 0.82 -0.75 4.63 4.97 1csyA17 ASP 82 HB2 0.08 0.08 0.10 -0.04 2.71 2.94 1csyA17 ASP 82 HB3 0.13 -0.09 0.19 -0.04 2.70 2.88 1csyA17 THR 83 H 0.18 0.03 0.26 -0.55 8.28 8.21 1csyA17 THR 83 HA 0.18 0.36 0.77 -0.75 4.39 4.95 1csyA17 THR 83 HB 0.29 0.04 0.13 -0.04 4.32 4.73 1csyA17 THR 83 HG23 0.18 0.05 -0.18 -0.04 1.22 1.22 1csyA17 LEU 84 H 0.18 0.35 0.10 -0.55 8.37 8.46 1csyA17 LEU 84 HA -0.05 0.08 0.33 -0.75 4.35 3.95 1csyA17 LEU 84 HB2 0.13 0.06 0.07 -0.04 1.64 1.86 1csyA17 LEU 84 HB3 0.01 0.10 -0.04 -0.04 1.64 1.67 1csyA17 LEU 84 HG 0.13 0.02 -0.05 -0.04 1.64 1.70 1csyA17 LEU 84 HD13 -0.44 0.04 -0.14 -0.04 0.93 0.35 1csyA17 LEU 84 HD23 -0.12 -0.00 -0.07 -0.04 0.89 0.66 1csyA17 TRP 85 H 0.29 -0.10 -1.04 -0.55 7.97 6.57 1csyA17 TRP 85 HA 0.08 0.26 0.61 -0.75 4.62 4.82 1csyA17 TRP 85 HB2 0.08 -0.08 0.00 -0.04 3.23 3.20 1csyA17 TRP 85 HB3 0.05 0.07 -0.11 -0.04 3.23 3.20 1csyA17 TRP 85 HD1 0.17 -0.02 0.07 -0.04 7.22 7.41 1csyA17 TRP 85 HE1 0.31 0.06 -0.02 -0.04 10.20 10.52 1csyA17 TRP 85 HE3 0.03 -0.11 -0.08 -0.04 7.59 7.39 1csyA17 TRP 85 HZ2 0.04 0.06 -0.03 -0.04 7.44 7.47 1csyA17 TRP 85 HZ3 -0.30 -0.12 -0.13 -0.04 7.13 6.54 1csyA17 TRP 85 HH2 -1.14 0.03 -0.03 -0.04 7.19 6.01 1csyA17 GLN 86 H 0.14 0.24 -0.04 -0.55 8.47 8.26 1csyA17 GLN 86 HA 0.03 0.25 0.75 -0.75 4.36 4.64 1csyA17 GLN 86 HB2 0.19 -0.19 0.30 -0.04 2.15 2.40 1csyA17 GLN 86 HB3 0.31 0.13 0.10 -0.04 2.02 2.52 1csyA17 GLN 86 HG2 0.16 -0.07 0.00 -0.04 2.40 2.46 1csyA17 GLN 86 HG3 0.15 0.01 0.10 -0.04 2.39 2.61 1csyA17 GLN 86 HE21 0.08 -0.07 -0.15 -0.04 6.97 6.79 1csyA17 GLN 86 HE22 0.08 0.09 -0.04 -0.04 7.69 7.78 1csyA17 LEU 87 H -0.36 0.49 0.11 -0.55 8.37 8.07 1csyA17 LEU 87 HA -3.63 0.14 0.34 -0.75 4.35 0.44 1csyA17 LEU 87 HB2 -0.49 -0.02 -0.09 -0.04 1.64 1.00 1csyA17 LEU 87 HB3 -0.44 -0.02 -0.06 -0.04 1.64 1.07 1csyA17 LEU 87 HG -1.05 0.02 -0.06 -0.04 1.64 0.51 1csyA17 LEU 87 HD13 -0.07 -0.01 -0.20 -0.04 0.93 0.61 1csyA17 LEU 87 HD23 -0.64 0.03 -0.34 -0.04 0.89 -0.11 1csyA17 VAL 88 H -0.41 0.03 -0.80 -0.55 8.24 6.50 1csyA17 VAL 88 HA -0.52 0.14 0.44 -0.75 4.13 3.43 1csyA17 VAL 88 HB -0.46 0.07 0.14 -0.04 2.12 1.82 1csyA17 VAL 88 HG13 -1.18 0.00 -0.23 -0.04 0.97 -0.48 1csyA17 VAL 88 HG23 -0.37 -0.09 -0.01 -0.04 0.95 0.44 1csyA17 GLU 89 H -0.25 0.27 -0.32 -0.55 8.60 7.75 1csyA17 GLU 89 HA -0.28 0.12 0.41 -0.75 4.29 3.79 1csyA17 GLU 89 HB2 -0.04 -0.01 0.05 -0.04 2.09 2.05 1csyA17 GLU 89 HB3 0.07 0.06 0.20 -0.04 1.99 2.28 1csyA17 GLU 89 HG2 0.06 -0.05 0.14 -0.04 2.34 2.46 1csyA17 GLU 89 HG3 -0.15 -0.20 0.36 -0.04 2.34 2.31 1csyA17 HIS 90 H -0.36 0.56 -0.18 -0.55 8.41 7.89 1csyA17 HIS 90 HA -1.00 0.06 0.38 -0.75 4.63 3.31 1csyA17 HIS 90 HB2 -0.01 0.15 0.14 -0.04 3.26 3.50 1csyA17 HIS 90 HB3 -0.05 -0.03 0.03 -0.04 3.20 3.11 1csyA17 HIS 90 HD2 0.39 0.00 -0.23 -0.04 6.97 7.09 1csyA17 HIS 90 HE1 0.19 0.00 -0.01 -0.04 7.75 7.89 1csyA17 TYR 91 H -0.18 0.28 -0.36 -0.55 8.29 7.48 1csyA17 TYR 91 HA -0.14 0.10 0.40 -0.75 4.56 4.16 1csyA17 TYR 91 HB2 -0.45 0.19 0.20 -0.04 3.06 2.96 1csyA17 TYR 91 HB3 -0.40 -0.06 0.03 -0.04 2.98 2.51 1csyA17 TYR 91 HD2 -0.04 -0.13 -0.12 -0.04 7.15 6.82 1csyA17 TYR 91 HE2 0.10 -0.08 -0.08 -0.04 6.85 6.74 1csyA17 SER 92 H -0.43 0.14 -0.90 -0.55 8.46 6.73 1csyA17 SER 92 HA -0.28 -0.07 0.30 -0.75 4.49 3.69 1csyA17 SER 92 HB2 -0.32 -0.04 0.28 -0.04 3.95 3.83 1csyA17 SER 92 HB3 -0.07 0.01 0.00 -0.04 3.93 3.83 1csyA17 TYR 93 H -0.29 0.35 -0.87 -0.55 8.29 6.93 1csyA17 TYR 93 HA -0.08 0.08 0.70 -0.75 4.56 4.51 1csyA17 TYR 93 HB2 -0.22 -0.02 0.24 -0.04 3.06 3.02 1csyA17 TYR 93 HB3 -0.14 -0.13 0.03 -0.04 2.98 2.70 1csyA17 TYR 93 HD2 -0.31 -0.03 -0.17 -0.04 7.15 6.60 1csyA17 TYR 93 HE2 -0.03 -0.08 -0.05 -0.04 6.85 6.64 1csyA17 LYS 94 H -0.02 0.33 0.17 -0.55 8.42 8.35 1csyA17 LYS 94 HA -0.07 0.21 0.86 -0.75 4.32 4.56 1csyA17 LYS 94 HB2 -0.09 -0.29 0.14 -0.04 1.87 1.58 1csyA17 LYS 94 HB3 -0.02 0.10 -0.03 -0.04 1.79 1.79 1csyA17 LYS 94 HG2 0.00 0.14 -0.02 -0.04 1.46 1.54 1csyA17 LYS 94 HG3 -0.07 -0.03 -0.38 -0.04 1.46 0.94 1csyA17 LYS 94 HD2 0.22 -0.00 -0.09 -0.04 1.69 1.78 1csyA17 LYS 94 HD3 0.03 -0.05 -0.04 -0.04 1.68 1.58 1csyA17 LYS 94 HE2 0.01 0.03 -0.07 -0.04 2.99 2.92 1csyA17 LYS 94 HE3 -0.01 0.02 -0.04 -0.04 2.99 2.92 1csyA17 ALA 95 H -0.16 0.13 0.13 -0.55 8.40 7.95 1csyA17 ALA 95 HA -0.42 0.28 0.57 -0.75 4.34 4.02 1csyA17 ALA 95 HB3 -0.18 0.01 -0.25 -0.04 1.41 0.94 1csyA17 ASP 96 H -0.22 0.10 0.02 -0.55 8.40 7.75 1csyA17 ASP 96 HA -0.11 0.06 0.27 -0.75 4.63 4.10 1csyA17 ASP 96 HB2 -0.90 0.05 -0.79 -0.04 2.71 1.03 1csyA17 ASP 96 HB3 -0.21 0.02 0.00 -0.04 2.70 2.47 1csyA17 GLY 97 H -0.29 -0.23 -1.13 -0.55 8.43 6.23 1csyA17 GLY 97 HA2 -0.11 0.05 0.21 -0.51 4.01 3.65 1csyA17 GLY 97 HA3 -0.12 0.20 0.44 -0.51 4.01 4.02 1csyA17 LEU 98 H -0.35 0.14 -0.24 -0.55 8.37 7.38 1csyA17 LEU 98 HA -0.44 0.05 0.21 -0.75 4.35 3.42 1csyA17 LEU 98 HB2 -0.19 -0.03 -0.19 -0.04 1.64 1.18 1csyA17 LEU 98 HB3 -0.05 -0.13 0.09 -0.04 1.64 1.51 1csyA17 LEU 98 HG -0.45 0.23 0.11 -0.04 1.64 1.50 1csyA17 LEU 98 HD13 -0.24 0.08 0.01 -0.04 0.93 0.74 1csyA17 LEU 98 HD23 -0.19 -0.02 -0.06 -0.04 0.89 0.58 1csyA17 LEU 99 H 0.06 0.08 0.08 -0.55 8.37 8.04 1csyA17 LEU 99 HA -0.12 0.19 0.60 -0.75 4.35 4.27 1csyA17 LEU 99 HB2 0.04 -0.04 0.09 -0.04 1.64 1.69 1csyA17 LEU 99 HB3 -0.12 0.03 0.01 -0.04 1.64 1.52 1csyA17 LEU 99 HG -0.54 -0.09 0.03 -0.04 1.64 1.00 1csyA17 LEU 99 HD13 -0.83 0.02 0.02 -0.04 0.93 0.11 1csyA17 LEU 99 HD23 -0.07 0.02 0.00 -0.04 0.89 0.80 1csyA17 ARG 100 H -0.01 0.12 0.03 -0.55 8.46 8.05 1csyA17 ARG 100 HA -0.03 0.08 0.47 -0.75 4.34 4.11 1csyA17 ARG 100 HB2 0.15 -0.08 -0.32 -0.04 1.90 1.61 1csyA17 ARG 100 HB3 0.09 0.11 -0.09 -0.04 1.80 1.87 1csyA17 ARG 100 HG2 0.04 -0.02 0.10 -0.04 1.67 1.75 1csyA17 ARG 100 HG3 0.11 0.01 -0.05 -0.04 1.67 1.69 1csyA17 ARG 100 HD2 0.04 0.17 -0.27 -0.04 3.22 3.11 1csyA17 ARG 100 HD3 0.00 -0.25 0.00 -0.04 3.22 2.94 1csyA17 VAL 101 H -0.05 0.08 0.02 -0.55 8.24 7.75 1csyA17 VAL 101 HA -0.15 -0.03 -0.10 -0.75 4.13 3.10 1csyA17 VAL 101 HB -0.03 0.09 -0.15 -0.04 2.12 1.99 1csyA17 VAL 101 HG13 -0.07 0.21 -0.22 -0.04 0.97 0.86 1csyA17 VAL 101 HG23 -0.05 -0.09 0.10 -0.04 0.95 0.87 1csyA17 LEU 102 H -0.16 0.39 -0.03 -0.55 8.37 8.03 1csyA17 LEU 102 HA -0.03 0.19 0.89 -0.75 4.35 4.64 1csyA17 LEU 102 HB2 -0.48 0.15 -0.16 -0.04 1.64 1.11 1csyA17 LEU 102 HB3 -0.71 -0.06 -0.11 -0.04 1.64 0.72 1csyA17 LEU 102 HG -0.84 -0.05 -0.18 -0.04 1.64 0.52 1csyA17 LEU 102 HD13 -0.21 0.08 -0.38 -0.04 0.93 0.38 1csyA17 LEU 102 HD23 -1.40 -0.04 -0.22 -0.04 0.89 -0.82 1csyA17 THR 103 H 0.21 0.47 0.34 -0.55 8.28 8.76 1csyA17 THR 103 HA 0.09 0.20 0.73 -0.75 4.39 4.65 1csyA17 THR 103 HB 0.08 0.01 -0.15 -0.04 4.32 4.21 1csyA17 THR 103 HG23 0.07 -0.04 -0.17 -0.04 1.22 1.04 1csyA17 VAL 104 H 0.26 0.41 0.29 -0.55 8.24 8.64 1csyA17 VAL 104 HA 0.13 0.24 0.97 -0.75 4.13 4.72 1csyA17 VAL 104 HB 0.08 -0.14 -0.11 -0.04 2.12 1.91 1csyA17 VAL 104 HG13 0.04 0.07 0.00 -0.04 0.97 1.04 1csyA17 VAL 104 HG23 0.07 0.04 -0.44 -0.04 0.95 0.58 1csyA17 PRO 105 HA -0.50 0.31 0.79 -0.51 4.44 4.53 1csyA17 PRO 105 HB2 -0.06 0.11 -0.13 -0.04 2.28 2.17 1csyA17 PRO 105 HB3 0.11 -0.18 0.16 -0.04 2.02 2.07 1csyA17 PRO 105 HG2 0.04 0.11 0.09 -0.04 2.03 2.23 1csyA17 PRO 105 HG3 0.25 -0.02 0.11 -0.04 2.03 2.33 1csyA17 PRO 105 HD2 0.07 0.14 0.26 -0.04 3.68 4.11 1csyA17 PRO 105 HD3 0.16 0.19 0.18 -0.04 3.65 4.14 1csyA17 CYS 106 H -0.21 0.45 0.16 -0.55 8.50 8.35 1csyA17 CYS 106 HA -0.03 0.14 0.35 -0.75 4.58 4.28 1csyA17 CYS 106 HB2 -0.05 -0.15 -0.47 -0.04 2.97 2.26 1csyA17 CYS 106 HB3 -0.02 -0.00 -0.22 -0.04 2.97 2.69 1csyA17 GLN 107 H -0.11 -0.08 -0.04 -0.55 8.47 7.70 1csyA17 GLN 107 HA -0.10 -0.08 0.24 -0.75 4.36 3.67 1csyA17 GLN 107 HB2 -0.22 -0.01 0.08 -0.04 2.15 1.96 1csyA17 GLN 107 HB3 -0.34 0.16 -0.10 -0.04 2.02 1.69 1csyA17 GLN 107 HG2 -0.14 -0.08 0.07 -0.04 2.40 2.22 1csyA17 GLN 107 HG3 -0.59 0.05 0.05 -0.04 2.39 1.87 1csyA17 GLN 107 HE21 -0.83 0.12 -0.01 -0.04 6.97 6.21 1csyA17 GLN 107 HE22 -0.29 -0.09 -0.12 -0.04 7.69 7.15 1csyA17 LYS 108 H -0.13 -0.04 0.10 -0.55 8.42 7.80 1csyA17 LYS 108 HA -0.05 0.17 0.36 -0.75 4.32 4.04 1csyA17 LYS 108 HB2 -0.06 -0.03 0.05 -0.04 1.87 1.78 1csyA17 LYS 108 HB3 -0.04 -0.12 0.02 -0.04 1.79 1.61 1csyA17 LYS 108 HG2 -0.02 0.04 0.07 -0.04 1.46 1.51 1csyA17 LYS 108 HG3 -0.03 0.01 0.06 -0.04 1.46 1.46 1csyA17 LYS 108 HD2 -0.01 0.01 0.02 -0.04 1.69 1.67 1csyA17 LYS 108 HD3 -0.01 -0.03 0.02 -0.04 1.68 1.62 1csyA17 LYS 108 HE2 -0.01 0.04 0.01 -0.04 2.99 3.00 1csyA17 LYS 108 HE3 -0.00 -0.00 -0.00 -0.04 2.99 2.94 1csyA17 ILE 109 H -0.04 0.00 0.07 -0.55 8.25 7.73 1csyA17 ILE 109 HA -0.05 0.41 0.80 -0.75 4.18 4.58 1csyA17 ILE 109 HB -0.02 -0.23 0.16 -0.04 1.89 1.76 1csyA17 ILE 109 HG12 -0.03 -0.09 -0.03 -0.04 1.49 1.31 1csyA17 ILE 109 HG13 -0.02 0.01 -0.03 -0.04 1.21 1.14 1csyA17 ILE 109 HG23 -0.02 0.05 -0.12 -0.04 0.93 0.80 1csyA17 ILE 109 HD13 -0.03 0.08 -0.29 -0.04 0.88 0.60 1csyA17 GLY 110 H -0.02 0.05 0.08 -0.55 8.43 8.00 1csyA17 GLY 110 HA2 -0.01 0.03 0.35 -0.51 4.01 3.88 1csyA17 GLY 110 HA3 -0.01 -0.09 0.31 -0.51 4.01 3.71 1csyA17 THR 111 H -0.00 -0.07 0.14 -0.55 8.28 7.80 1csyA17 THR 111 HA -0.01 0.14 0.74 -0.75 4.39 4.51 1csyA17 THR 111 HB 0.00 -0.16 0.18 -0.04 4.32 4.30 1csyA17 THR 111 HG23 -0.01 0.01 0.01 -0.04 1.22 1.19 1csyA17 GLN 112 H 0.01 -0.05 0.05 -0.55 8.47 7.93 1csyA17 GLN 112 HA -0.02 0.23 0.62 -0.75 4.36 4.44 1csyA17 GLN 112 HB2 0.07 0.00 0.07 -0.04 2.15 2.25 1csyA17 GLN 112 HB3 0.00 0.01 0.01 -0.04 2.02 2.00 1csyA17 GLN 112 HG2 -0.02 0.06 -0.09 -0.04 2.40 2.31 1csyA17 GLN 112 HG3 -0.01 -0.07 -0.07 -0.04 2.39 2.20 1csyA17 GLN 112 HE21 -0.03 0.02 -0.03 -0.04 6.97 6.89 1csyA17 GLN 112 HE22 -0.06 -0.02 -0.00 -0.04 7.69 7.57