============================================================================= 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 -5.008 -13.802 0.256 -99.200 -91.000 TRP 15 1.040 -2.484 -6.871 -3.389 -99.200 -91.000 TRP6 15 1.020 -3.978 -5.693 -1.952 -99.200 -91.000 PHE 16 1.000 -3.396 -5.729 3.585 -99.200 -91.000 HIS 17 0.900 3.810 -4.151 4.140 -99.200 -91.000 PHE 39 1.000 0.783 -1.395 -5.512 -99.200 -91.000 TYR 50 0.840 -5.185 0.509 7.800 -99.200 -91.000 HIS 56 0.900 8.782 9.225 -9.873 -99.200 -91.000 HIS 62 0.900 8.032 4.385 3.006 -99.200 -91.000 TYR 63 0.840 2.304 9.121 -1.278 -99.200 -91.000 PHE 81 1.000 -9.392 4.948 -3.108 -99.200 -91.000 TRP 85 1.040 -8.732 -6.375 -2.317 -99.200 -91.000 TRP6 85 1.020 -8.619 -7.755 -0.377 -99.200 -91.000 HIS 90 0.900 -10.278 4.736 -8.278 -99.200 -91.000 TYR 91 0.840 -4.597 6.226 -4.858 -99.200 -91.000 TYR 93 0.840 -8.661 0.957 -11.224 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1csyA4 GLY 1 HA2 0.02 -0.10 0.19 -0.51 4.01 3.61 1csyA4 GLY 1 HA3 0.03 -0.03 0.18 -0.51 4.01 3.68 1csyA4 SER 2 H 0.03 0.18 -0.01 -0.55 8.46 8.12 1csyA4 SER 2 HA 0.07 0.17 0.87 -0.75 4.49 4.85 1csyA4 SER 2 HB2 0.03 0.01 0.12 -0.04 3.95 4.07 1csyA4 SER 2 HB3 0.05 -0.02 0.17 -0.04 3.93 4.09 1csyA4 ARG 3 H 0.10 0.06 -0.15 -0.55 8.46 7.92 1csyA4 ARG 3 HA 0.18 -0.06 0.33 -0.75 4.34 4.04 1csyA4 ARG 3 HB2 0.15 0.27 -0.28 -0.04 1.90 2.01 1csyA4 ARG 3 HB3 0.22 -0.02 0.11 -0.04 1.80 2.07 1csyA4 ARG 3 HG2 0.44 0.02 -0.04 -0.04 1.67 2.04 1csyA4 ARG 3 HG3 0.46 -0.04 0.03 -0.04 1.67 2.08 1csyA4 ARG 3 HD2 0.19 -0.05 -0.06 -0.04 3.22 3.26 1csyA4 ARG 3 HD3 0.19 0.05 -0.20 -0.04 3.22 3.21 1csyA4 ARG 4 H 0.13 0.00 0.07 -0.55 8.46 8.12 1csyA4 ARG 4 HA -0.01 0.15 0.47 -0.75 4.34 4.19 1csyA4 ARG 4 HB2 0.05 -0.03 0.05 -0.04 1.90 1.94 1csyA4 ARG 4 HB3 -0.06 -0.04 -0.10 -0.04 1.80 1.56 1csyA4 ARG 4 HG2 -0.04 -0.12 0.08 -0.04 1.67 1.54 1csyA4 ARG 4 HG3 -0.01 0.12 0.08 -0.04 1.67 1.81 1csyA4 ARG 4 HD2 0.04 -0.11 -0.03 -0.04 3.22 3.08 1csyA4 ARG 4 HD3 0.01 0.06 -0.01 -0.04 3.22 3.24 1csyA4 ALA 5 H -0.07 0.05 0.05 -0.55 8.40 7.88 1csyA4 ALA 5 HA -0.11 0.22 0.49 -0.75 4.34 4.18 1csyA4 ALA 5 HB3 -0.07 0.01 0.15 -0.04 1.41 1.46 1csyA4 SER 6 H -0.13 0.22 0.10 -0.55 8.46 8.12 1csyA4 SER 6 HA -0.47 0.17 0.74 -0.75 4.49 4.17 1csyA4 SER 6 HB2 -0.10 -0.07 0.01 -0.04 3.95 3.75 1csyA4 SER 6 HB3 -0.16 0.11 -0.17 -0.04 3.93 3.67 1csyA4 VAL 7 H -0.11 0.10 0.06 -0.55 8.24 7.75 1csyA4 VAL 7 HA 0.20 -0.02 0.27 -0.75 4.13 3.82 1csyA4 VAL 7 HB 0.08 -0.07 0.01 -0.04 2.12 2.10 1csyA4 VAL 7 HG13 0.01 -0.00 -0.26 -0.04 0.97 0.68 1csyA4 VAL 7 HG23 0.10 0.02 0.09 -0.04 0.95 1.12 1csyA4 GLY 8 H 0.01 -0.04 -0.46 -0.55 8.43 7.40 1csyA4 GLY 8 HA2 0.05 0.27 0.73 -0.51 4.01 4.55 1csyA4 GLY 8 HA3 0.04 -0.11 0.18 -0.51 4.01 3.62 1csyA4 SER 9 H 0.29 0.07 -0.15 -0.55 8.46 8.13 1csyA4 SER 9 HA 0.21 0.14 0.28 -0.75 4.49 4.36 1csyA4 SER 9 HB2 0.09 0.32 -0.04 -0.04 3.95 4.27 1csyA4 SER 9 HB3 0.10 -0.16 -0.02 -0.04 3.93 3.82 1csyA4 HIS 10 H 0.16 0.13 0.05 -0.55 8.41 8.20 1csyA4 HIS 10 HA 0.02 -0.00 0.32 -0.75 4.63 4.22 1csyA4 HIS 10 HB2 0.21 -0.11 -0.05 -0.04 3.26 3.26 1csyA4 HIS 10 HB3 0.36 0.12 -0.06 -0.04 3.20 3.58 1csyA4 HIS 10 HD2 -0.05 -0.16 -0.35 -0.04 6.97 6.36 1csyA4 HIS 10 HE1 0.10 -0.02 0.02 -0.04 7.75 7.80 1csyA4 GLU 11 H 0.02 0.00 -0.10 -0.55 8.60 7.97 1csyA4 GLU 11 HA -0.47 0.16 0.29 -0.75 4.29 3.52 1csyA4 GLU 11 HB2 -0.10 -0.05 0.11 -0.04 2.09 2.00 1csyA4 GLU 11 HB3 -0.16 -0.04 0.08 -0.04 1.99 1.84 1csyA4 GLU 11 HG2 -0.38 0.01 0.03 -0.04 2.34 1.96 1csyA4 GLU 11 HG3 -0.26 0.02 -0.02 -0.04 2.34 2.05 1csyA4 LYS 12 H -0.04 -0.02 -0.03 -0.55 8.42 7.78 1csyA4 LYS 12 HA -0.16 -0.01 0.39 -0.75 4.32 3.79 1csyA4 LYS 12 HB2 0.09 -0.03 0.12 -0.04 1.87 2.01 1csyA4 LYS 12 HB3 -0.01 0.05 0.03 -0.04 1.79 1.81 1csyA4 LYS 12 HG2 -0.05 -0.08 0.10 -0.04 1.46 1.39 1csyA4 LYS 12 HG3 -0.02 -0.00 0.05 -0.04 1.46 1.46 1csyA4 LYS 12 HD2 -0.03 0.01 0.01 -0.04 1.69 1.64 1csyA4 LYS 12 HD3 -0.06 0.04 0.02 -0.04 1.68 1.63 1csyA4 LYS 12 HE2 -0.05 -0.00 0.01 -0.04 2.99 2.90 1csyA4 LYS 12 HE3 -0.03 -0.00 0.01 -0.04 2.99 2.93 1csyA4 MET 13 H -0.32 0.18 0.42 -0.55 8.47 8.20 1csyA4 MET 13 HA -0.36 0.09 0.67 -0.75 4.52 4.17 1csyA4 MET 13 HB2 -0.80 0.39 0.13 -0.04 2.15 1.82 1csyA4 MET 13 HB3 -1.06 -0.27 0.03 -0.04 2.03 0.69 1csyA4 MET 13 HG2 -0.97 -0.11 0.07 -0.04 2.63 1.57 1csyA4 MET 13 HG3 -0.87 0.14 -0.71 -0.04 2.56 1.07 1csyA4 MET 13 HE3 0.16 -0.05 -0.01 -0.04 2.10 2.16 1csyA4 PRO 14 HA -0.13 0.19 0.52 -0.51 4.44 4.51 1csyA4 PRO 14 HB2 -0.01 0.05 0.06 -0.04 2.28 2.34 1csyA4 PRO 14 HB3 -0.04 0.16 0.06 -0.04 2.02 2.16 1csyA4 PRO 14 HG2 0.23 -0.03 0.19 -0.04 2.03 2.38 1csyA4 PRO 14 HG3 0.05 0.13 0.10 -0.04 2.03 2.27 1csyA4 PRO 14 HD2 -0.59 0.12 0.21 -0.04 3.68 3.38 1csyA4 PRO 14 HD3 -0.19 0.21 0.21 -0.04 3.65 3.83 1csyA4 TRP 15 H -0.10 0.23 0.15 -0.55 7.97 7.70 1csyA4 TRP 15 HA -0.34 0.05 0.57 -0.75 4.62 4.15 1csyA4 TRP 15 HB2 -0.28 0.01 0.12 -0.04 3.23 3.05 1csyA4 TRP 15 HB3 -0.28 0.05 0.15 -0.04 3.23 3.11 1csyA4 TRP 15 HD1 -0.07 0.03 0.08 -0.04 7.22 7.22 1csyA4 TRP 15 HE1 -0.06 0.03 -0.00 -0.04 10.20 10.13 1csyA4 TRP 15 HE3 -0.16 -0.05 -0.15 -0.04 7.59 7.19 1csyA4 TRP 15 HZ2 -1.19 0.01 -0.06 -0.04 7.44 6.15 1csyA4 TRP 15 HZ3 -0.72 -0.03 -0.16 -0.04 7.13 6.18 1csyA4 TRP 15 HH2 -1.91 -0.14 -0.20 -0.04 7.19 4.89 1csyA4 PHE 16 H -0.66 -0.04 -1.31 -0.55 8.34 5.78 1csyA4 PHE 16 HA -0.50 0.22 0.86 -0.75 4.62 4.46 1csyA4 PHE 16 HB2 -2.78 -0.05 -0.26 -0.04 3.15 0.02 1csyA4 PHE 16 HB3 -1.50 0.06 0.05 -0.04 3.06 1.63 1csyA4 PHE 16 HD2 -0.79 0.14 -0.18 -0.04 7.28 6.42 1csyA4 PHE 16 HE2 -0.35 -0.06 -0.14 -0.04 7.38 6.79 1csyA4 PHE 16 HZ -0.33 -0.01 -0.19 -0.04 7.32 6.75 1csyA4 HIS 17 H 0.04 0.28 0.06 -0.55 8.41 8.24 1csyA4 HIS 17 HA -0.28 0.17 0.84 -0.75 4.63 4.60 1csyA4 HIS 17 HB2 -0.11 -0.13 0.00 -0.04 3.26 2.99 1csyA4 HIS 17 HB3 -0.12 0.06 0.12 -0.04 3.20 3.22 1csyA4 HIS 17 HD2 -0.01 -0.10 -0.05 -0.04 6.97 6.76 1csyA4 HIS 17 HE1 0.03 0.13 -0.13 -0.04 7.75 7.73 1csyA4 GLY 18 H -0.36 0.21 0.17 -0.55 8.43 7.90 1csyA4 GLY 18 HA2 -0.36 0.22 0.70 -0.51 4.01 4.06 1csyA4 GLY 18 HA3 -0.41 -0.03 0.39 -0.51 4.01 3.45 1csyA4 LYS 19 H 0.03 0.01 -0.96 -0.55 8.42 6.95 1csyA4 LYS 19 HA 0.00 0.22 0.66 -0.75 4.32 4.45 1csyA4 LYS 19 HB2 -0.04 0.04 -0.27 -0.04 1.87 1.55 1csyA4 LYS 19 HB3 0.00 -0.10 0.09 -0.04 1.79 1.74 1csyA4 LYS 19 HG2 0.01 0.03 0.06 -0.04 1.46 1.51 1csyA4 LYS 19 HG3 -0.01 0.10 0.07 -0.04 1.46 1.58 1csyA4 LYS 19 HD2 -0.02 0.03 0.00 -0.04 1.69 1.66 1csyA4 LYS 19 HD3 -0.03 0.03 -0.01 -0.04 1.68 1.63 1csyA4 LYS 19 HE2 -0.02 -0.02 0.03 -0.04 2.99 2.94 1csyA4 LYS 19 HE3 -0.02 -0.04 0.03 -0.04 2.99 2.92 1csyA4 ILE 20 H 0.03 0.06 0.06 -0.55 8.25 7.84 1csyA4 ILE 20 HA -0.01 -0.04 0.31 -0.75 4.18 3.68 1csyA4 ILE 20 HB -0.16 0.27 -0.15 -0.04 1.89 1.81 1csyA4 ILE 20 HG12 -0.07 0.01 -0.07 -0.04 1.49 1.31 1csyA4 ILE 20 HG13 0.16 -0.11 -0.54 -0.04 1.21 0.69 1csyA4 ILE 20 HG23 -0.15 -0.07 -0.15 -0.04 0.93 0.52 1csyA4 ILE 20 HD13 -0.63 0.03 -0.08 -0.04 0.88 0.16 1csyA4 SER 21 H -0.02 -0.10 0.07 -0.55 8.46 7.86 1csyA4 SER 21 HA 0.03 0.35 0.79 -0.75 4.49 4.90 1csyA4 SER 21 HB2 -0.01 -0.42 0.30 -0.04 3.95 3.78 1csyA4 SER 21 HB3 -0.00 0.10 0.11 -0.04 3.93 4.10 1csyA4 ARG 22 H -0.00 -0.28 0.19 -0.55 8.46 7.81 1csyA4 ARG 22 HA 0.08 0.23 0.36 -0.75 4.34 4.25 1csyA4 ARG 22 HB2 -0.02 0.32 -0.11 -0.04 1.90 2.05 1csyA4 ARG 22 HB3 -0.06 -0.10 -0.06 -0.04 1.80 1.54 1csyA4 ARG 22 HG2 -0.33 -0.05 -0.19 -0.04 1.67 1.05 1csyA4 ARG 22 HG3 -0.15 0.09 0.01 -0.04 1.67 1.59 1csyA4 ARG 22 HD2 -0.58 0.04 -0.07 -0.04 3.22 2.57 1csyA4 ARG 22 HD3 -0.17 0.06 -0.05 -0.04 3.22 3.03 1csyA4 GLU 23 H -0.01 0.18 0.20 -0.55 8.60 8.42 1csyA4 GLU 23 HA 0.02 0.26 0.58 -0.75 4.29 4.40 1csyA4 GLU 23 HB2 -0.00 0.14 0.08 -0.04 2.09 2.26 1csyA4 GLU 23 HB3 -0.02 0.08 0.15 -0.04 1.99 2.16 1csyA4 GLU 23 HG2 -0.01 -0.25 0.15 -0.04 2.34 2.19 1csyA4 GLU 23 HG3 -0.01 0.08 -0.30 -0.04 2.34 2.07 1csyA4 GLU 24 H -0.01 -0.02 0.12 -0.55 8.60 8.14 1csyA4 GLU 24 HA -0.02 0.21 0.42 -0.75 4.29 4.15 1csyA4 GLU 24 HB2 -0.04 -0.25 0.10 -0.04 2.09 1.85 1csyA4 GLU 24 HB3 -0.04 0.16 0.08 -0.04 1.99 2.15 1csyA4 GLU 24 HG2 -0.02 0.15 0.07 -0.04 2.34 2.50 1csyA4 GLU 24 HG3 -0.01 -0.13 0.17 -0.04 2.34 2.33 1csyA4 SER 25 H -0.03 -0.13 -0.70 -0.55 8.46 7.06 1csyA4 SER 25 HA -0.14 0.15 0.47 -0.75 4.49 4.22 1csyA4 SER 25 HB2 -0.25 0.08 -0.04 -0.04 3.95 3.69 1csyA4 SER 25 HB3 -0.20 -0.10 -0.15 -0.04 3.93 3.44 1csyA4 GLU 26 H 0.03 0.06 -0.46 -0.55 8.60 7.69 1csyA4 GLU 26 HA 0.02 0.13 0.58 -0.75 4.29 4.27 1csyA4 GLU 26 HB2 0.22 0.02 0.03 -0.04 2.09 2.32 1csyA4 GLU 26 HB3 0.11 0.01 0.34 -0.04 1.99 2.40 1csyA4 GLU 26 HG2 0.04 0.04 -0.30 -0.04 2.34 2.08 1csyA4 GLU 26 HG3 0.05 -0.04 -0.03 -0.04 2.34 2.28 1csyA4 GLN 27 H -0.00 0.36 -0.20 -0.55 8.47 8.08 1csyA4 GLN 27 HA -0.00 0.16 0.61 -0.75 4.36 4.38 1csyA4 GLN 27 HB2 -0.01 0.02 0.02 -0.04 2.15 2.14 1csyA4 GLN 27 HB3 -0.00 -0.01 0.05 -0.04 2.02 2.01 1csyA4 GLN 27 HG2 -0.02 -0.06 0.28 -0.04 2.40 2.56 1csyA4 GLN 27 HG3 -0.02 0.10 -0.04 -0.04 2.39 2.38 1csyA4 GLN 27 HE21 -0.02 0.05 -0.03 -0.04 6.97 6.93 1csyA4 GLN 27 HE22 -0.02 -0.01 -0.00 -0.04 7.69 7.61 1csyA4 ILE 28 H -0.03 0.16 -0.40 -0.55 8.25 7.43 1csyA4 ILE 28 HA -0.03 0.09 0.44 -0.75 4.18 3.93 1csyA4 ILE 28 HB -0.07 -0.01 0.04 -0.04 1.89 1.82 1csyA4 ILE 28 HG12 -0.05 -0.00 -0.00 -0.04 1.49 1.39 1csyA4 ILE 28 HG13 -0.05 0.02 0.06 -0.04 1.21 1.20 1csyA4 ILE 28 HG23 -0.06 -0.04 -0.43 -0.04 0.93 0.35 1csyA4 ILE 28 HD13 -0.10 -0.09 -0.03 -0.04 0.88 0.62 1csyA4 VAL 29 H -0.02 0.15 -0.61 -0.55 8.24 7.21 1csyA4 VAL 29 HA -0.02 0.02 0.29 -0.75 4.13 3.68 1csyA4 VAL 29 HB -0.01 0.07 0.05 -0.04 2.12 2.19 1csyA4 VAL 29 HG13 -0.00 -0.03 -0.31 -0.04 0.97 0.58 1csyA4 VAL 29 HG23 -0.03 -0.00 -0.12 -0.04 0.95 0.76 1csyA4 LEU 30 H -0.01 -0.02 -1.00 -0.55 8.37 6.79 1csyA4 LEU 30 HA 0.00 -0.01 0.29 -0.75 4.35 3.88 1csyA4 LEU 30 HB2 0.00 -0.10 0.09 -0.04 1.64 1.60 1csyA4 LEU 30 HB3 -0.00 -0.14 0.26 -0.04 1.64 1.72 1csyA4 LEU 30 HG -0.01 0.08 -0.18 -0.04 1.64 1.49 1csyA4 LEU 30 HD13 -0.00 -0.03 -0.13 -0.04 0.93 0.73 1csyA4 LEU 30 HD23 -0.01 -0.15 0.06 -0.04 0.89 0.75 1csyA4 ILE 31 H -0.01 0.14 -0.56 -0.55 8.25 7.27 1csyA4 ILE 31 HA -0.01 -0.04 0.39 -0.75 4.18 3.77 1csyA4 ILE 31 HB -0.02 -0.01 0.17 -0.04 1.89 2.00 1csyA4 ILE 31 HG12 -0.02 0.08 0.32 -0.04 1.49 1.83 1csyA4 ILE 31 HG13 -0.03 -0.04 0.23 -0.04 1.21 1.33 1csyA4 ILE 31 HG23 -0.01 -0.04 -0.01 -0.04 0.93 0.82 1csyA4 ILE 31 HD13 -0.02 -0.06 -0.01 -0.04 0.88 0.76 1csyA4 GLY 32 H -0.01 0.40 -0.01 -0.55 8.43 8.25 1csyA4 GLY 32 HA2 -0.00 0.13 0.53 -0.51 4.01 4.15 1csyA4 GLY 32 HA3 -0.01 -0.04 0.35 -0.51 4.01 3.81 1csyA4 SER 33 H 0.01 0.09 0.15 -0.55 8.46 8.16 1csyA4 SER 33 HA 0.02 -0.16 0.36 -0.75 4.49 3.95 1csyA4 SER 33 HB2 0.01 -0.22 0.12 -0.04 3.95 3.82 1csyA4 SER 33 HB3 0.01 0.19 -0.39 -0.04 3.93 3.69 1csyA4 LYS 34 H -0.01 0.12 0.05 -0.55 8.42 8.02 1csyA4 LYS 34 HA -0.02 0.11 0.37 -0.75 4.32 4.02 1csyA4 LYS 34 HB2 -0.01 0.15 -0.47 -0.04 1.87 1.50 1csyA4 LYS 34 HB3 -0.01 0.00 0.44 -0.04 1.79 2.18 1csyA4 LYS 34 HG2 -0.01 0.01 -0.01 -0.04 1.46 1.40 1csyA4 LYS 34 HG3 -0.02 -0.04 -0.01 -0.04 1.46 1.35 1csyA4 LYS 34 HD2 -0.01 -0.02 -0.01 -0.04 1.69 1.61 1csyA4 LYS 34 HD3 -0.01 0.10 -0.07 -0.04 1.68 1.66 1csyA4 LYS 34 HE2 -0.01 -0.03 0.01 -0.04 2.99 2.93 1csyA4 LYS 34 HE3 -0.00 0.01 0.00 -0.04 2.99 2.96 1csyA4 THR 35 H -0.01 0.62 -0.50 -0.55 8.28 7.84 1csyA4 THR 35 HA -0.03 0.15 0.33 -0.75 4.39 4.09 1csyA4 THR 35 HB 0.01 -0.05 -0.13 -0.04 4.32 4.11 1csyA4 THR 35 HG23 -0.00 0.02 0.02 -0.04 1.22 1.22 1csyA4 ASN 36 H -0.05 -0.16 -1.24 -0.55 8.53 6.54 1csyA4 ASN 36 HA -0.07 0.02 0.42 -0.75 4.76 4.37 1csyA4 ASN 36 HB2 -0.36 -0.06 0.01 -0.04 2.88 2.44 1csyA4 ASN 36 HB3 -0.15 0.25 -0.17 -0.04 2.79 2.67 1csyA4 ASN 36 HD21 0.23 -0.06 -0.05 -0.04 7.03 7.11 1csyA4 ASN 36 HD22 -0.01 0.22 0.17 -0.04 7.74 8.08 1csyA4 GLY 37 H 0.02 -0.20 -0.24 -0.55 8.43 7.46 1csyA4 GLY 37 HA2 0.05 0.54 0.62 -0.51 4.01 4.71 1csyA4 GLY 37 HA3 0.04 0.07 0.06 -0.51 4.01 3.67 1csyA4 LYS 38 H 0.07 -0.06 0.17 -0.55 8.42 8.04 1csyA4 LYS 38 HA 0.17 0.29 1.00 -0.75 4.32 5.03 1csyA4 LYS 38 HB2 0.04 -0.12 0.15 -0.04 1.87 1.90 1csyA4 LYS 38 HB3 0.05 -0.07 0.10 -0.04 1.79 1.83 1csyA4 LYS 38 HG2 -0.00 0.01 -0.08 -0.04 1.46 1.35 1csyA4 LYS 38 HG3 -0.01 0.01 -0.11 -0.04 1.46 1.31 1csyA4 LYS 38 HD2 -0.04 0.16 -0.66 -0.04 1.69 1.11 1csyA4 LYS 38 HD3 0.02 -0.13 -0.03 -0.04 1.68 1.50 1csyA4 LYS 38 HE2 -0.00 -0.25 0.10 -0.04 2.99 2.80 1csyA4 LYS 38 HE3 -0.03 0.06 0.09 -0.04 2.99 3.07 1csyA4 PHE 39 H -0.01 0.73 0.42 -0.55 8.34 8.92 1csyA4 PHE 39 HA 0.03 0.15 0.87 -0.75 4.62 4.92 1csyA4 PHE 39 HB2 0.07 -0.06 -0.07 -0.04 3.15 3.05 1csyA4 PHE 39 HB3 0.05 0.09 -0.43 -0.04 3.06 2.74 1csyA4 PHE 39 HD2 0.05 -0.04 -0.12 -0.04 7.28 7.14 1csyA4 PHE 39 HE2 0.01 0.01 -0.24 -0.04 7.38 7.12 1csyA4 PHE 39 HZ -0.15 0.01 -0.16 -0.04 7.32 6.98 1csyA4 LEU 40 H 0.20 0.84 0.39 -0.55 8.37 9.26 1csyA4 LEU 40 HA -0.05 0.07 0.83 -0.75 4.35 4.44 1csyA4 LEU 40 HB2 0.06 0.03 0.13 -0.04 1.64 1.82 1csyA4 LEU 40 HB3 -0.07 -0.12 -0.06 -0.04 1.64 1.34 1csyA4 LEU 40 HG 0.04 0.23 0.25 -0.04 1.64 2.13 1csyA4 LEU 40 HD13 -0.04 -0.01 -0.22 -0.04 0.93 0.61 1csyA4 LEU 40 HD23 -0.09 -0.04 -0.07 -0.04 0.89 0.64 1csyA4 ILE 41 H 0.19 0.40 0.24 -0.55 8.25 8.53 1csyA4 ILE 41 HA 0.16 0.21 1.19 -0.75 4.18 4.99 1csyA4 ILE 41 HB 0.14 -0.07 0.01 -0.04 1.89 1.94 1csyA4 ILE 41 HG12 -0.19 -0.09 -0.12 -0.04 1.49 1.05 1csyA4 ILE 41 HG13 -0.24 0.06 -0.46 -0.04 1.21 0.52 1csyA4 ILE 41 HG23 0.15 -0.02 0.16 -0.04 0.93 1.18 1csyA4 ILE 41 HD13 0.04 0.06 -0.20 -0.04 0.88 0.74 1csyA4 ARG 42 H 0.02 0.29 0.22 -0.55 8.46 8.44 1csyA4 ARG 42 HA -0.49 0.39 1.07 -0.75 4.34 4.56 1csyA4 ARG 42 HB2 0.08 -0.03 -0.04 -0.04 1.90 1.86 1csyA4 ARG 42 HB3 0.06 -0.04 0.11 -0.04 1.80 1.88 1csyA4 ARG 42 HG2 -0.07 -0.07 -0.02 -0.04 1.67 1.47 1csyA4 ARG 42 HG3 -0.33 0.18 0.12 -0.04 1.67 1.60 1csyA4 ARG 42 HD2 0.27 -0.02 -0.03 -0.04 3.22 3.39 1csyA4 ARG 42 HD3 0.10 -0.09 -0.02 -0.04 3.22 3.17 1csyA4 ALA 43 H -0.05 0.41 0.21 -0.55 8.40 8.42 1csyA4 ALA 43 HA -0.32 0.12 0.54 -0.75 4.34 3.93 1csyA4 ALA 43 HB3 -0.98 0.00 -0.11 -0.04 1.41 0.28 1csyA4 ARG 44 H -0.02 0.07 0.05 -0.55 8.46 8.01 1csyA4 ARG 44 HA -0.01 0.28 0.93 -0.75 4.34 4.79 1csyA4 ARG 44 HB2 0.13 0.09 -0.03 -0.04 1.90 2.06 1csyA4 ARG 44 HB3 0.14 -0.05 0.14 -0.04 1.80 1.99 1csyA4 ARG 44 HG2 0.01 0.14 0.08 -0.04 1.67 1.86 1csyA4 ARG 44 HG3 0.04 0.06 0.04 -0.04 1.67 1.77 1csyA4 ARG 44 HD2 0.05 -0.01 0.03 -0.04 3.22 3.24 1csyA4 ARG 44 HD3 0.02 0.10 0.10 -0.04 3.22 3.40 1csyA4 ASP 45 H 0.08 0.22 0.06 -0.55 8.40 8.20 1csyA4 ASP 45 HA 0.13 0.18 0.80 -0.75 4.63 4.99 1csyA4 ASP 45 HB2 0.04 -0.01 0.01 -0.04 2.71 2.72 1csyA4 ASP 45 HB3 0.05 0.01 0.22 -0.04 2.70 2.95 1csyA4 ASN 46 H 0.15 0.17 -0.22 -0.55 8.53 8.08 1csyA4 ASN 46 HA 0.06 -0.02 0.36 -0.75 4.76 4.40 1csyA4 ASN 46 HB2 0.05 -0.09 -0.34 -0.04 2.88 2.46 1csyA4 ASN 46 HB3 0.04 0.02 -0.05 -0.04 2.79 2.76 1csyA4 ASN 46 HD21 0.02 -0.04 -0.00 -0.04 7.03 6.98 1csyA4 ASN 46 HD22 0.02 -0.01 0.04 -0.04 7.74 7.76 1csyA4 ASN 47 H 0.03 0.11 0.04 -0.55 8.53 8.16 1csyA4 ASN 47 HA -0.01 -0.04 0.39 -0.75 4.76 4.35 1csyA4 ASN 47 HB2 0.01 -0.03 -0.15 -0.04 2.88 2.66 1csyA4 ASN 47 HB3 0.02 0.27 0.18 -0.04 2.79 3.22 1csyA4 ASN 47 HD21 -0.00 -0.04 0.00 -0.04 7.03 6.95 1csyA4 ASN 47 HD22 -0.01 0.02 -0.02 -0.04 7.74 7.70 1csyA4 GLY 48 H -0.07 0.05 0.06 -0.55 8.43 7.92 1csyA4 GLY 48 HA2 -0.44 -0.02 0.27 -0.51 4.01 3.30 1csyA4 GLY 48 HA3 -0.23 -0.07 0.33 -0.51 4.01 3.54 1csyA4 SER 49 H -0.56 0.04 0.13 -0.55 8.46 7.53 1csyA4 SER 49 HA -0.09 0.09 0.67 -0.75 4.49 4.40 1csyA4 SER 49 HB2 0.04 0.04 0.16 -0.04 3.95 4.15 1csyA4 SER 49 HB3 0.02 -0.02 0.15 -0.04 3.93 4.03 1csyA4 TYR 50 H -0.15 0.54 0.30 -0.55 8.29 8.43 1csyA4 TYR 50 HA 0.02 0.29 1.02 -0.75 4.56 5.14 1csyA4 TYR 50 HB2 0.00 -0.10 0.02 -0.04 3.06 2.94 1csyA4 TYR 50 HB3 -0.01 0.20 0.28 -0.04 2.98 3.41 1csyA4 TYR 50 HD2 -0.00 0.17 -0.36 -0.04 7.15 6.93 1csyA4 TYR 50 HE2 0.02 0.01 -0.08 -0.04 6.85 6.76 1csyA4 ALA 51 H 0.18 0.33 0.18 -0.55 8.40 8.54 1csyA4 ALA 51 HA 0.16 -0.11 0.41 -0.75 4.34 4.04 1csyA4 ALA 51 HB3 0.14 0.02 -0.00 -0.04 1.41 1.52 1csyA4 LEU 52 H 0.18 0.14 -0.02 -0.55 8.37 8.13 1csyA4 LEU 52 HA 0.17 0.04 0.74 -0.75 4.35 4.54 1csyA4 LEU 52 HB2 0.09 -0.01 0.00 -0.04 1.64 1.69 1csyA4 LEU 52 HB3 0.17 -0.01 0.08 -0.04 1.64 1.84 1csyA4 LEU 52 HG 0.38 -0.10 -0.38 -0.04 1.64 1.49 1csyA4 LEU 52 HD13 0.24 0.01 -0.26 -0.04 0.93 0.88 1csyA4 LEU 52 HD23 0.13 0.01 -0.08 -0.04 0.89 0.91 1csyA4 CYS 53 H 0.20 0.51 0.33 -0.55 8.50 8.99 1csyA4 CYS 53 HA -0.04 0.14 1.17 -0.75 4.58 5.09 1csyA4 CYS 53 HB2 0.07 0.02 0.27 -0.04 2.97 3.29 1csyA4 CYS 53 HB3 -0.34 0.06 0.14 -0.04 2.97 2.79 1csyA4 LEU 54 H -0.00 0.19 0.17 -0.55 8.37 8.18 1csyA4 LEU 54 HA 0.10 0.15 1.02 -0.75 4.35 4.88 1csyA4 LEU 54 HB2 0.17 0.30 0.17 -0.04 1.64 2.24 1csyA4 LEU 54 HB3 0.27 -0.10 -0.04 -0.04 1.64 1.73 1csyA4 LEU 54 HG 0.16 0.15 -0.09 -0.04 1.64 1.82 1csyA4 LEU 54 HD13 0.33 -0.04 -0.15 -0.04 0.93 1.02 1csyA4 LEU 54 HD23 0.17 -0.06 -0.26 -0.04 0.89 0.70 1csyA4 LEU 55 H 0.08 0.48 0.22 -0.55 8.37 8.60 1csyA4 LEU 55 HA 0.03 0.35 1.05 -0.75 4.35 5.02 1csyA4 LEU 55 HB2 0.00 0.05 -0.16 -0.04 1.64 1.49 1csyA4 LEU 55 HB3 0.02 -0.03 0.03 -0.04 1.64 1.62 1csyA4 LEU 55 HG 0.04 -0.30 -0.28 -0.04 1.64 1.05 1csyA4 LEU 55 HD13 0.01 0.03 -0.29 -0.04 0.93 0.64 1csyA4 LEU 55 HD23 0.01 0.06 -0.18 -0.04 0.89 0.74 1csyA4 HIS 56 H 0.12 0.57 0.13 -0.55 8.41 8.69 1csyA4 HIS 56 HA 0.03 0.21 1.04 -0.75 4.63 5.16 1csyA4 HIS 56 HB2 0.04 -0.00 -0.01 -0.04 3.26 3.25 1csyA4 HIS 56 HB3 0.02 0.05 0.23 -0.04 3.20 3.46 1csyA4 HIS 56 HD2 0.02 -0.04 -0.13 -0.04 6.97 6.78 1csyA4 HIS 56 HE1 0.01 0.04 -0.05 -0.04 7.75 7.71 1csyA4 GLU 57 H -0.16 0.15 0.05 -0.55 8.60 8.09 1csyA4 GLU 57 HA -0.09 0.12 0.40 -0.75 4.29 3.97 1csyA4 GLU 57 HB2 -0.02 0.17 -0.17 -0.04 2.09 2.03 1csyA4 GLU 57 HB3 -0.06 0.03 0.16 -0.04 1.99 2.08 1csyA4 GLU 57 HG2 -0.25 0.16 0.02 -0.04 2.34 2.23 1csyA4 GLU 57 HG3 -0.96 -0.09 -0.23 -0.04 2.34 1.02 1csyA4 GLY 58 H 0.03 -0.33 -1.16 -0.55 8.43 6.43 1csyA4 GLY 58 HA2 0.02 0.03 0.18 -0.51 4.01 3.72 1csyA4 GLY 58 HA3 0.03 0.28 0.93 -0.51 4.01 4.74 1csyA4 LYS 59 H 0.07 -0.23 -0.11 -0.55 8.42 7.59 1csyA4 LYS 59 HA 0.04 0.20 0.91 -0.75 4.32 4.72 1csyA4 LYS 59 HB2 0.10 -0.08 0.25 -0.04 1.87 2.09 1csyA4 LYS 59 HB3 0.04 0.05 0.08 -0.04 1.79 1.92 1csyA4 LYS 59 HG2 0.04 0.00 -0.05 -0.04 1.46 1.42 1csyA4 LYS 59 HG3 0.07 0.02 -0.81 -0.04 1.46 0.70 1csyA4 LYS 59 HD2 0.13 0.01 -0.09 -0.04 1.69 1.70 1csyA4 LYS 59 HD3 0.27 0.18 0.06 -0.04 1.68 2.15 1csyA4 LYS 59 HE2 -0.02 -0.04 0.02 -0.04 2.99 2.91 1csyA4 LYS 59 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 1csyA4 VAL 60 H 0.03 0.20 0.01 -0.55 8.24 7.92 1csyA4 VAL 60 HA -0.04 0.02 0.51 -0.75 4.13 3.86 1csyA4 VAL 60 HB 0.02 0.02 0.05 -0.04 2.12 2.17 1csyA4 VAL 60 HG13 0.18 -0.01 -0.15 -0.04 0.97 0.95 1csyA4 VAL 60 HG23 -0.15 0.00 -0.08 -0.04 0.95 0.68 1csyA4 LEU 61 H -0.20 0.53 0.39 -0.55 8.37 8.55 1csyA4 LEU 61 HA -0.08 0.19 1.02 -0.75 4.35 4.73 1csyA4 LEU 61 HB2 -0.14 -0.09 0.13 -0.04 1.64 1.51 1csyA4 LEU 61 HB3 -0.45 -0.08 0.10 -0.04 1.64 1.17 1csyA4 LEU 61 HG -0.01 0.21 0.05 -0.04 1.64 1.85 1csyA4 LEU 61 HD13 0.07 -0.04 -0.01 -0.04 0.93 0.91 1csyA4 LEU 61 HD23 -0.04 -0.00 -0.32 -0.04 0.89 0.49 1csyA4 HIS 62 H -0.19 0.17 0.08 -0.55 8.41 7.93 1csyA4 HIS 62 HA -0.01 0.31 0.88 -0.75 4.63 5.06 1csyA4 HIS 62 HB2 -0.04 -0.04 0.12 -0.04 3.26 3.27 1csyA4 HIS 62 HB3 0.02 0.07 -0.02 -0.04 3.20 3.22 1csyA4 HIS 62 HD2 -0.06 0.03 -0.25 -0.04 6.97 6.64 1csyA4 HIS 62 HE1 -0.00 0.07 -0.11 -0.04 7.75 7.66 1csyA4 TYR 63 H 0.12 0.61 0.30 -0.55 8.29 8.77 1csyA4 TYR 63 HA 0.09 0.12 0.81 -0.75 4.56 4.82 1csyA4 TYR 63 HB2 0.09 -0.04 0.13 -0.04 3.06 3.20 1csyA4 TYR 63 HB3 0.09 -0.05 0.19 -0.04 2.98 3.17 1csyA4 TYR 63 HD2 0.08 0.02 0.01 -0.04 7.15 7.22 1csyA4 TYR 63 HE2 0.05 0.03 -0.03 -0.04 6.85 6.85 1csyA4 ARG 64 H 0.22 0.05 0.24 -0.55 8.46 8.41 1csyA4 ARG 64 HA 0.12 0.36 0.94 -0.75 4.34 5.01 1csyA4 ARG 64 HB2 0.09 -0.09 0.15 -0.04 1.90 2.01 1csyA4 ARG 64 HB3 0.06 -0.00 0.15 -0.04 1.80 1.97 1csyA4 ARG 64 HG2 0.07 0.12 0.02 -0.04 1.67 1.85 1csyA4 ARG 64 HG3 0.08 -0.02 0.06 -0.04 1.67 1.74 1csyA4 ARG 64 HD2 0.04 -0.04 0.04 -0.04 3.22 3.22 1csyA4 ARG 64 HD3 0.03 0.03 0.05 -0.04 3.22 3.29 1csyA4 ILE 65 H 0.07 0.48 0.12 -0.55 8.25 8.37 1csyA4 ILE 65 HA 0.05 0.08 0.47 -0.75 4.18 4.03 1csyA4 ILE 65 HB 0.17 -0.08 -0.42 -0.04 1.89 1.52 1csyA4 ILE 65 HG12 0.03 -0.08 -0.14 -0.04 1.49 1.26 1csyA4 ILE 65 HG13 0.07 0.13 0.20 -0.04 1.21 1.57 1csyA4 ILE 65 HG23 0.17 -0.03 -0.26 -0.04 0.93 0.77 1csyA4 ILE 65 HD13 0.11 -0.00 -0.33 -0.04 0.88 0.62 1csyA4 ASP 66 H -0.00 0.68 0.14 -0.55 8.40 8.66 1csyA4 ASP 66 HA -0.26 0.10 0.76 -0.75 4.63 4.47 1csyA4 ASP 66 HB2 -0.06 0.04 -0.14 -0.04 2.71 2.52 1csyA4 ASP 66 HB3 -0.04 0.22 0.19 -0.04 2.70 3.03 1csyA4 LYS 67 H -0.07 0.19 0.13 -0.55 8.42 8.12 1csyA4 LYS 67 HA -0.00 0.14 0.64 -0.75 4.32 4.34 1csyA4 LYS 67 HB2 0.01 0.03 -0.17 -0.04 1.87 1.70 1csyA4 LYS 67 HB3 -0.03 0.07 -0.34 -0.04 1.79 1.45 1csyA4 LYS 67 HG2 -0.06 0.07 -0.03 -0.04 1.46 1.40 1csyA4 LYS 67 HG3 -0.02 -0.48 0.12 -0.04 1.46 1.05 1csyA4 LYS 67 HD2 -0.07 0.05 -0.13 -0.04 1.69 1.49 1csyA4 LYS 67 HD3 -0.04 0.01 -0.01 -0.04 1.68 1.60 1csyA4 LYS 67 HE2 0.01 -0.05 -0.04 -0.04 2.99 2.86 1csyA4 LYS 67 HE3 0.02 -0.00 -0.14 -0.04 2.99 2.83 1csyA4 ASP 68 H -0.01 -0.05 0.15 -0.55 8.40 7.94 1csyA4 ASP 68 HA -0.01 0.23 0.66 -0.75 4.63 4.75 1csyA4 ASP 68 HB2 -0.01 0.09 -0.25 -0.04 2.71 2.50 1csyA4 ASP 68 HB3 -0.01 -0.04 0.15 -0.04 2.70 2.76 1csyA4 LYS 69 H -0.01 0.11 0.06 -0.55 8.42 8.02 1csyA4 LYS 69 HA -0.00 -0.00 0.32 -0.75 4.32 3.88 1csyA4 LYS 69 HB2 -0.01 0.11 -0.28 -0.04 1.87 1.66 1csyA4 LYS 69 HB3 -0.00 0.06 0.22 -0.04 1.79 2.03 1csyA4 LYS 69 HG2 -0.01 0.06 -0.01 -0.04 1.46 1.47 1csyA4 LYS 69 HG3 -0.01 0.01 0.06 -0.04 1.46 1.49 1csyA4 LYS 69 HD2 -0.02 -0.11 0.10 -0.04 1.69 1.62 1csyA4 LYS 69 HD3 -0.02 -0.01 -0.07 -0.04 1.68 1.54 1csyA4 LYS 69 HE2 -0.02 0.07 -0.00 -0.04 2.99 3.00 1csyA4 LYS 69 HE3 -0.02 0.00 0.03 -0.04 2.99 2.96 1csyA4 THR 70 H 0.00 -0.36 -0.66 -0.55 8.28 6.72 1csyA4 THR 70 HA 0.01 0.29 0.95 -0.75 4.39 4.88 1csyA4 THR 70 HB 0.00 -0.10 0.02 -0.04 4.32 4.20 1csyA4 THR 70 HG23 0.01 -0.03 -0.13 -0.04 1.22 1.03 1csyA4 GLY 71 H 0.02 -0.25 0.06 -0.55 8.43 7.71 1csyA4 GLY 71 HA2 0.04 0.01 0.29 -0.51 4.01 3.84 1csyA4 GLY 71 HA3 0.04 0.33 0.94 -0.51 4.01 4.80 1csyA4 LYS 72 H 0.02 -0.02 -0.01 -0.55 8.42 7.86 1csyA4 LYS 72 HA 0.06 0.38 1.07 -0.75 4.32 5.08 1csyA4 LYS 72 HB2 0.01 -0.08 0.08 -0.04 1.87 1.84 1csyA4 LYS 72 HB3 0.03 0.27 0.04 -0.04 1.79 2.09 1csyA4 LYS 72 HG2 0.04 0.00 -0.05 -0.04 1.46 1.41 1csyA4 LYS 72 HG3 0.02 -0.06 -0.11 -0.04 1.46 1.27 1csyA4 LYS 72 HD2 -0.00 0.02 -0.07 -0.04 1.69 1.60 1csyA4 LYS 72 HD3 0.01 -0.02 -0.12 -0.04 1.68 1.51 1csyA4 LYS 72 HE2 0.02 -0.02 -0.05 -0.04 2.99 2.89 1csyA4 LYS 72 HE3 0.01 0.03 -0.06 -0.04 2.99 2.93 1csyA4 LEU 73 H 0.10 0.22 0.06 -0.55 8.37 8.20 1csyA4 LEU 73 HA 0.03 0.04 0.92 -0.75 4.35 4.59 1csyA4 LEU 73 HB2 0.13 -0.19 -0.25 -0.04 1.64 1.29 1csyA4 LEU 73 HB3 0.13 0.16 0.08 -0.04 1.64 1.97 1csyA4 LEU 73 HG 0.13 0.22 -0.09 -0.04 1.64 1.86 1csyA4 LEU 73 HD13 0.20 -0.05 -0.08 -0.04 0.93 0.96 1csyA4 LEU 73 HD23 0.17 -0.03 -0.12 -0.04 0.89 0.86 1csyA4 SER 74 H 0.02 0.48 -0.27 -0.55 8.46 8.15 1csyA4 SER 74 HA 0.05 -0.10 0.47 -0.75 4.49 4.15 1csyA4 SER 74 HB2 -0.03 0.25 0.07 -0.04 3.95 4.21 1csyA4 SER 74 HB3 -0.02 0.10 -0.32 -0.04 3.93 3.65 1csyA4 ILE 75 H 0.04 0.28 -0.01 -0.55 8.25 8.00 1csyA4 ILE 75 HA 0.05 0.11 0.70 -0.75 4.18 4.28 1csyA4 ILE 75 HB 0.07 -0.13 0.09 -0.04 1.89 1.88 1csyA4 ILE 75 HG12 0.04 0.01 -0.08 -0.04 1.49 1.41 1csyA4 ILE 75 HG13 0.10 -0.05 -0.08 -0.04 1.21 1.13 1csyA4 ILE 75 HG23 0.07 0.05 0.10 -0.04 0.93 1.11 1csyA4 ILE 75 HD13 -0.09 0.04 -0.01 -0.04 0.88 0.77 1csyA4 PRO 76 HA 0.02 0.12 0.33 -0.51 4.44 4.39 1csyA4 PRO 76 HB2 0.05 0.03 0.07 -0.04 2.28 2.38 1csyA4 PRO 76 HB3 0.03 0.07 0.08 -0.04 2.02 2.16 1csyA4 PRO 76 HG2 0.08 -0.01 0.11 -0.04 2.03 2.17 1csyA4 PRO 76 HG3 0.04 0.08 0.05 -0.04 2.03 2.16 1csyA4 PRO 76 HD2 0.08 0.15 0.14 -0.04 3.68 4.00 1csyA4 PRO 76 HD3 0.04 0.14 0.08 -0.04 3.65 3.87 1csyA4 GLU 77 H 0.06 -0.02 -0.01 -0.55 8.60 8.08 1csyA4 GLU 77 HA 0.03 0.26 0.79 -0.75 4.29 4.61 1csyA4 GLU 77 HB2 0.06 -0.08 0.04 -0.04 2.09 2.08 1csyA4 GLU 77 HB3 0.03 0.08 0.03 -0.04 1.99 2.10 1csyA4 GLU 77 HG2 0.04 0.07 -0.06 -0.04 2.34 2.35 1csyA4 GLU 77 HG3 0.06 -0.11 -0.07 -0.04 2.34 2.17 1csyA4 GLY 78 H 0.05 -0.18 -0.18 -0.55 8.43 7.57 1csyA4 GLY 78 HA2 0.07 0.09 0.19 -0.51 4.01 3.85 1csyA4 GLY 78 HA3 0.12 -0.16 0.30 -0.51 4.01 3.76 1csyA4 LYS 79 H 0.13 -0.10 -0.01 -0.55 8.42 7.89 1csyA4 LYS 79 HA -0.02 0.34 0.70 -0.75 4.32 4.59 1csyA4 LYS 79 HB2 0.28 0.08 -0.20 -0.04 1.87 1.98 1csyA4 LYS 79 HB3 -0.21 -0.05 0.05 -0.04 1.79 1.54 1csyA4 LYS 79 HG2 -0.39 0.04 0.09 -0.04 1.46 1.16 1csyA4 LYS 79 HG3 -0.23 0.07 0.14 -0.04 1.46 1.40 1csyA4 LYS 79 HD2 0.00 0.19 0.09 -0.04 1.69 1.93 1csyA4 LYS 79 HD3 0.09 -0.02 0.00 -0.04 1.68 1.72 1csyA4 LYS 79 HE2 -0.02 -0.04 0.02 -0.04 2.99 2.90 1csyA4 LYS 79 HE3 -0.08 -0.01 0.03 -0.04 2.99 2.89 1csyA4 LYS 80 H -0.62 0.26 0.13 -0.55 8.42 7.64 1csyA4 LYS 80 HA -0.15 0.05 0.86 -0.75 4.32 4.33 1csyA4 LYS 80 HB2 -0.25 -0.02 0.02 -0.04 1.87 1.57 1csyA4 LYS 80 HB3 -0.16 0.04 -0.03 -0.04 1.79 1.60 1csyA4 LYS 80 HG2 -0.08 0.05 -0.05 -0.04 1.46 1.34 1csyA4 LYS 80 HG3 -0.11 0.02 -0.69 -0.04 1.46 0.64 1csyA4 LYS 80 HD2 -0.09 -0.02 -0.10 -0.04 1.69 1.44 1csyA4 LYS 80 HD3 -0.08 -0.03 -0.08 -0.04 1.68 1.45 1csyA4 LYS 80 HE2 -0.04 -0.01 -0.08 -0.04 2.99 2.82 1csyA4 LYS 80 HE3 -0.04 0.09 -0.10 -0.04 2.99 2.90 1csyA4 PHE 81 H 0.01 0.86 0.26 -0.55 8.34 8.92 1csyA4 PHE 81 HA -0.06 0.20 0.76 -0.75 4.62 4.75 1csyA4 PHE 81 HB2 -0.08 -0.00 -0.25 -0.04 3.15 2.78 1csyA4 PHE 81 HB3 -0.06 -0.22 0.04 -0.04 3.06 2.79 1csyA4 PHE 81 HD2 -0.17 -0.08 -0.22 -0.04 7.28 6.76 1csyA4 PHE 81 HE2 -0.43 0.02 -0.09 -0.04 7.38 6.84 1csyA4 PHE 81 HZ 0.44 0.06 -0.09 -0.04 7.32 7.69 1csyA4 ASP 82 H 0.22 0.09 0.19 -0.55 8.40 8.34 1csyA4 ASP 82 HA 0.08 0.17 0.72 -0.75 4.63 4.85 1csyA4 ASP 82 HB2 0.07 0.09 0.10 -0.04 2.71 2.92 1csyA4 ASP 82 HB3 0.10 -0.11 0.20 -0.04 2.70 2.85 1csyA4 THR 83 H 0.14 0.05 0.26 -0.55 8.28 8.18 1csyA4 THR 83 HA 0.13 0.34 0.79 -0.75 4.39 4.90 1csyA4 THR 83 HB 0.26 0.05 0.16 -0.04 4.32 4.74 1csyA4 THR 83 HG23 0.14 0.06 -0.17 -0.04 1.22 1.21 1csyA4 LEU 84 H 0.03 0.35 0.11 -0.55 8.37 8.32 1csyA4 LEU 84 HA -0.14 0.07 0.33 -0.75 4.35 3.86 1csyA4 LEU 84 HB2 -0.33 0.04 0.07 -0.04 1.64 1.38 1csyA4 LEU 84 HB3 -0.39 0.12 -0.05 -0.04 1.64 1.28 1csyA4 LEU 84 HG -0.09 -0.02 -0.06 -0.04 1.64 1.43 1csyA4 LEU 84 HD13 -0.67 0.05 -0.18 -0.04 0.93 0.10 1csyA4 LEU 84 HD23 -0.13 -0.00 -0.08 -0.04 0.89 0.63 1csyA4 TRP 85 H 0.23 -0.11 -1.02 -0.55 7.97 6.53 1csyA4 TRP 85 HA -0.20 0.27 0.62 -0.75 4.62 4.55 1csyA4 TRP 85 HB2 0.05 -0.12 0.03 -0.04 3.23 3.16 1csyA4 TRP 85 HB3 -0.02 0.08 -0.09 -0.04 3.23 3.16 1csyA4 TRP 85 HD1 -0.14 0.00 0.05 -0.04 7.22 7.09 1csyA4 TRP 85 HE1 0.21 0.07 -0.02 -0.04 10.20 10.42 1csyA4 TRP 85 HE3 0.16 -0.13 -0.05 -0.04 7.59 7.53 1csyA4 TRP 85 HZ2 0.33 0.03 -0.05 -0.04 7.44 7.71 1csyA4 TRP 85 HZ3 0.19 -0.01 -0.13 -0.04 7.13 7.14 1csyA4 TRP 85 HH2 0.21 0.03 -0.17 -0.04 7.19 7.22 1csyA4 GLN 86 H 0.06 0.26 -0.02 -0.55 8.47 8.23 1csyA4 GLN 86 HA -0.05 0.26 0.78 -0.75 4.36 4.60 1csyA4 GLN 86 HB2 0.12 -0.18 0.28 -0.04 2.15 2.33 1csyA4 GLN 86 HB3 0.18 0.13 0.10 -0.04 2.02 2.39 1csyA4 GLN 86 HG2 0.12 -0.09 0.04 -0.04 2.40 2.43 1csyA4 GLN 86 HG3 0.10 0.03 0.10 -0.04 2.39 2.58 1csyA4 GLN 86 HE21 0.04 -0.04 -0.03 -0.04 6.97 6.90 1csyA4 GLN 86 HE22 0.04 0.10 -0.03 -0.04 7.69 7.77 1csyA4 LEU 87 H -0.37 0.51 0.11 -0.55 8.37 8.07 1csyA4 LEU 87 HA -3.43 0.14 0.33 -0.75 4.35 0.63 1csyA4 LEU 87 HB2 -0.40 -0.03 -0.12 -0.04 1.64 1.04 1csyA4 LEU 87 HB3 -0.42 -0.03 -0.07 -0.04 1.64 1.09 1csyA4 LEU 87 HG -0.99 0.02 -0.07 -0.04 1.64 0.57 1csyA4 LEU 87 HD13 -0.03 -0.01 -0.20 -0.04 0.93 0.65 1csyA4 LEU 87 HD23 -0.59 0.03 -0.34 -0.04 0.89 -0.05 1csyA4 VAL 88 H -0.45 0.01 -0.83 -0.55 8.24 6.43 1csyA4 VAL 88 HA -0.40 0.15 0.48 -0.75 4.13 3.60 1csyA4 VAL 88 HB -0.60 0.05 0.14 -0.04 2.12 1.66 1csyA4 VAL 88 HG13 -0.60 0.00 -0.25 -0.04 0.97 0.08 1csyA4 VAL 88 HG23 -0.02 -0.07 -0.02 -0.04 0.95 0.80 1csyA4 GLU 89 H -0.38 0.26 -0.31 -0.55 8.60 7.63 1csyA4 GLU 89 HA -0.36 0.12 0.41 -0.75 4.29 3.71 1csyA4 GLU 89 HB2 -0.11 0.00 0.05 -0.04 2.09 2.00 1csyA4 GLU 89 HB3 -0.12 0.07 0.20 -0.04 1.99 2.09 1csyA4 GLU 89 HG2 -0.01 -0.02 0.17 -0.04 2.34 2.43 1csyA4 GLU 89 HG3 -0.22 -0.20 0.35 -0.04 2.34 2.22 1csyA4 HIS 90 H -0.40 0.56 -0.18 -0.55 8.41 7.85 1csyA4 HIS 90 HA -1.24 0.07 0.38 -0.75 4.63 3.08 1csyA4 HIS 90 HB2 -0.12 0.15 0.14 -0.04 3.26 3.40 1csyA4 HIS 90 HB3 -0.09 -0.03 0.00 -0.04 3.20 3.05 1csyA4 HIS 90 HD2 0.55 0.00 -0.13 -0.04 6.97 7.35 1csyA4 HIS 90 HE1 0.24 0.01 -0.01 -0.04 7.75 7.94 1csyA4 TYR 91 H -0.20 0.25 -0.40 -0.55 8.29 7.39 1csyA4 TYR 91 HA -0.21 0.10 0.41 -0.75 4.56 4.10 1csyA4 TYR 91 HB2 -0.39 0.18 0.20 -0.04 3.06 3.01 1csyA4 TYR 91 HB3 -0.33 -0.07 0.03 -0.04 2.98 2.57 1csyA4 TYR 91 HD2 -0.06 -0.13 -0.09 -0.04 7.15 6.83 1csyA4 TYR 91 HE2 0.19 -0.09 -0.07 -0.04 6.85 6.84 1csyA4 SER 92 H -0.42 0.15 -0.93 -0.55 8.46 6.71 1csyA4 SER 92 HA -0.27 -0.08 0.30 -0.75 4.49 3.68 1csyA4 SER 92 HB2 -0.34 -0.05 0.28 -0.04 3.95 3.80 1csyA4 SER 92 HB3 -0.10 0.02 0.00 -0.04 3.93 3.81 1csyA4 TYR 93 H -0.34 0.38 -0.86 -0.55 8.29 6.92 1csyA4 TYR 93 HA -0.10 0.07 0.68 -0.75 4.56 4.45 1csyA4 TYR 93 HB2 -0.29 -0.03 0.23 -0.04 3.06 2.93 1csyA4 TYR 93 HB3 -0.16 -0.13 0.03 -0.04 2.98 2.68 1csyA4 TYR 93 HD2 -0.28 -0.04 -0.17 -0.04 7.15 6.63 1csyA4 TYR 93 HE2 0.08 -0.08 -0.05 -0.04 6.85 6.76 1csyA4 LYS 94 H -0.11 0.30 0.16 -0.55 8.42 8.22 1csyA4 LYS 94 HA -0.10 0.21 0.85 -0.75 4.32 4.53 1csyA4 LYS 94 HB2 -0.15 -0.28 0.14 -0.04 1.87 1.54 1csyA4 LYS 94 HB3 -0.08 0.10 -0.03 -0.04 1.79 1.74 1csyA4 LYS 94 HG2 -0.17 0.11 -0.02 -0.04 1.46 1.33 1csyA4 LYS 94 HG3 -0.25 -0.02 -0.37 -0.04 1.46 0.77 1csyA4 LYS 94 HD2 -0.02 -0.00 -0.09 -0.04 1.69 1.54 1csyA4 LYS 94 HD3 -0.07 -0.03 -0.03 -0.04 1.68 1.51 1csyA4 LYS 94 HE2 -0.05 0.03 -0.06 -0.04 2.99 2.87 1csyA4 LYS 94 HE3 -0.21 0.01 -0.05 -0.04 2.99 2.70 1csyA4 ALA 95 H -0.18 0.14 0.13 -0.55 8.40 7.94 1csyA4 ALA 95 HA -0.36 0.27 0.50 -0.75 4.34 4.00 1csyA4 ALA 95 HB3 -0.15 0.00 -0.25 -0.04 1.41 0.98 1csyA4 ASP 96 H -0.25 0.10 -0.01 -0.55 8.40 7.70 1csyA4 ASP 96 HA -0.15 0.05 0.27 -0.75 4.63 4.05 1csyA4 ASP 96 HB2 -1.33 0.12 -0.74 -0.04 2.71 0.72 1csyA4 ASP 96 HB3 -0.25 0.01 -0.01 -0.04 2.70 2.40 1csyA4 GLY 97 H -0.28 -0.22 -1.25 -0.55 8.43 6.13 1csyA4 GLY 97 HA2 -0.09 0.05 0.22 -0.51 4.01 3.69 1csyA4 GLY 97 HA3 -0.10 0.16 0.41 -0.51 4.01 3.97 1csyA4 LEU 98 H -0.30 0.17 -0.19 -0.55 8.37 7.50 1csyA4 LEU 98 HA -0.48 0.04 0.25 -0.75 4.35 3.40 1csyA4 LEU 98 HB2 -0.11 0.01 -0.17 -0.04 1.64 1.33 1csyA4 LEU 98 HB3 0.04 -0.11 0.12 -0.04 1.64 1.65 1csyA4 LEU 98 HG -0.33 0.26 0.14 -0.04 1.64 1.67 1csyA4 LEU 98 HD13 -0.07 0.08 -0.01 -0.04 0.93 0.90 1csyA4 LEU 98 HD23 -0.25 -0.03 -0.02 -0.04 0.89 0.55 1csyA4 LEU 99 H 0.20 0.08 0.10 -0.55 8.37 8.21 1csyA4 LEU 99 HA 0.03 0.17 0.59 -0.75 4.35 4.40 1csyA4 LEU 99 HB2 0.18 -0.05 0.12 -0.04 1.64 1.85 1csyA4 LEU 99 HB3 0.19 0.04 -0.02 -0.04 1.64 1.81 1csyA4 LEU 99 HG -0.12 -0.01 0.03 -0.04 1.64 1.50 1csyA4 LEU 99 HD13 -0.40 0.02 0.04 -0.04 0.93 0.54 1csyA4 LEU 99 HD23 0.02 0.01 0.00 -0.04 0.89 0.88 1csyA4 ARG 100 H 0.10 0.12 0.03 -0.55 8.46 8.17 1csyA4 ARG 100 HA 0.02 0.04 0.46 -0.75 4.34 4.11 1csyA4 ARG 100 HB2 0.28 -0.05 -0.24 -0.04 1.90 1.84 1csyA4 ARG 100 HB3 0.10 0.26 0.04 -0.04 1.80 2.15 1csyA4 ARG 100 HG2 0.03 -0.15 0.17 -0.04 1.67 1.68 1csyA4 ARG 100 HG3 0.05 -0.04 0.06 -0.04 1.67 1.70 1csyA4 ARG 100 HD2 0.01 0.43 -0.04 -0.04 3.22 3.58 1csyA4 ARG 100 HD3 -0.01 -0.18 0.01 -0.04 3.22 3.00 1csyA4 VAL 101 H -0.03 0.06 0.08 -0.55 8.24 7.80 1csyA4 VAL 101 HA -0.14 -0.02 -0.09 -0.75 4.13 3.12 1csyA4 VAL 101 HB -0.04 0.10 -0.11 -0.04 2.12 2.02 1csyA4 VAL 101 HG13 -0.09 0.22 -0.26 -0.04 0.97 0.81 1csyA4 VAL 101 HG23 -0.05 -0.08 0.12 -0.04 0.95 0.90 1csyA4 LEU 102 H -0.17 0.39 -0.01 -0.55 8.37 8.04 1csyA4 LEU 102 HA -0.08 0.12 0.77 -0.75 4.35 4.41 1csyA4 LEU 102 HB2 -0.51 0.14 -0.20 -0.04 1.64 1.03 1csyA4 LEU 102 HB3 -1.06 -0.07 -0.11 -0.04 1.64 0.36 1csyA4 LEU 102 HG -0.90 -0.06 -0.18 -0.04 1.64 0.46 1csyA4 LEU 102 HD13 -0.15 0.07 -0.39 -0.04 0.93 0.42 1csyA4 LEU 102 HD23 -1.05 -0.03 -0.19 -0.04 0.89 -0.42 1csyA4 THR 103 H 0.24 0.30 0.30 -0.55 8.28 8.57 1csyA4 THR 103 HA 0.07 0.20 0.77 -0.75 4.39 4.68 1csyA4 THR 103 HB 0.06 -0.08 -0.21 -0.04 4.32 4.05 1csyA4 THR 103 HG23 0.07 -0.03 -0.23 -0.04 1.22 0.98 1csyA4 VAL 104 H 0.35 0.56 0.44 -0.55 8.24 9.04 1csyA4 VAL 104 HA 0.12 0.24 0.99 -0.75 4.13 4.72 1csyA4 VAL 104 HB 0.07 -0.17 0.01 -0.04 2.12 1.99 1csyA4 VAL 104 HG13 0.00 0.08 0.00 -0.04 0.97 1.02 1csyA4 VAL 104 HG23 0.06 0.06 -0.33 -0.04 0.95 0.70 1csyA4 PRO 105 HA -0.70 0.24 0.73 -0.51 4.44 4.20 1csyA4 PRO 105 HB2 -0.07 0.08 -0.13 -0.04 2.28 2.12 1csyA4 PRO 105 HB3 -0.01 -0.13 0.06 -0.04 2.02 1.89 1csyA4 PRO 105 HG2 0.03 0.08 0.11 -0.04 2.03 2.21 1csyA4 PRO 105 HG3 0.12 -0.00 0.12 -0.04 2.03 2.23 1csyA4 PRO 105 HD2 0.01 0.13 0.30 -0.04 3.68 4.09 1csyA4 PRO 105 HD3 0.04 0.19 0.21 -0.04 3.65 4.05 1csyA4 CYS 106 H -0.25 0.35 0.38 -0.55 8.50 8.44 1csyA4 CYS 106 HA -0.07 0.14 0.61 -0.75 4.58 4.50 1csyA4 CYS 106 HB2 -0.09 -0.03 -0.36 -0.04 2.97 2.45 1csyA4 CYS 106 HB3 -0.08 -0.02 -0.17 -0.04 2.97 2.65 1csyA4 GLN 107 H -0.10 0.02 0.06 -0.55 8.47 7.90 1csyA4 GLN 107 HA -0.11 -0.08 0.30 -0.75 4.36 3.72 1csyA4 GLN 107 HB2 -0.08 0.29 0.26 -0.04 2.15 2.58 1csyA4 GLN 107 HB3 -0.08 0.08 -0.00 -0.04 2.02 1.98 1csyA4 GLN 107 HG2 -0.12 -0.10 0.11 -0.04 2.40 2.26 1csyA4 GLN 107 HG3 -0.05 0.03 0.11 -0.04 2.39 2.44 1csyA4 GLN 107 HE21 -0.07 -0.09 -0.00 -0.04 6.97 6.76 1csyA4 GLN 107 HE22 -0.06 0.07 -0.06 -0.04 7.69 7.60 1csyA4 LYS 108 H -0.07 -0.02 0.09 -0.55 8.42 7.87 1csyA4 LYS 108 HA -0.04 0.26 0.58 -0.75 4.32 4.37 1csyA4 LYS 108 HB2 -0.03 -0.17 0.19 -0.04 1.87 1.82 1csyA4 LYS 108 HB3 -0.04 0.04 0.09 -0.04 1.79 1.83 1csyA4 LYS 108 HG2 -0.06 0.06 -0.04 -0.04 1.46 1.38 1csyA4 LYS 108 HG3 -0.04 0.03 -0.08 -0.04 1.46 1.32 1csyA4 LYS 108 HD2 -0.05 0.03 0.02 -0.04 1.69 1.65 1csyA4 LYS 108 HD3 -0.08 -0.06 0.03 -0.04 1.68 1.53 1csyA4 LYS 108 HE2 -0.05 -0.01 -0.03 -0.04 2.99 2.86 1csyA4 LYS 108 HE3 -0.04 0.06 -0.03 -0.04 2.99 2.93 1csyA4 ILE 109 H -0.03 0.08 0.04 -0.55 8.25 7.79 1csyA4 ILE 109 HA -0.02 0.27 0.84 -0.75 4.18 4.51 1csyA4 ILE 109 HB -0.02 0.03 0.15 -0.04 1.89 2.02 1csyA4 ILE 109 HG12 -0.01 0.03 -0.02 -0.04 1.49 1.44 1csyA4 ILE 109 HG13 -0.01 0.10 -0.12 -0.04 1.21 1.14 1csyA4 ILE 109 HG23 -0.01 -0.01 -0.03 -0.04 0.93 0.84 1csyA4 ILE 109 HD13 -0.02 0.00 -0.06 -0.04 0.88 0.76 1csyA4 GLY 110 H -0.02 0.14 -0.03 -0.55 8.43 7.98 1csyA4 GLY 110 HA2 -0.03 0.23 0.74 -0.51 4.01 4.44 1csyA4 GLY 110 HA3 -0.02 -0.06 0.32 -0.51 4.01 3.73 1csyA4 THR 111 H -0.02 0.07 0.10 -0.55 8.28 7.89 1csyA4 THR 111 HA -0.02 0.23 0.79 -0.75 4.39 4.64 1csyA4 THR 111 HB -0.02 0.04 0.07 -0.04 4.32 4.37 1csyA4 THR 111 HG23 -0.01 0.03 0.13 -0.04 1.22 1.33 1csyA4 GLN 112 H -0.01 0.03 0.05 -0.55 8.47 8.00 1csyA4 GLN 112 HA -0.01 0.32 0.75 -0.75 4.36 4.67 1csyA4 GLN 112 HB2 -0.01 -0.03 0.01 -0.04 2.15 2.08 1csyA4 GLN 112 HB3 -0.01 0.04 0.05 -0.04 2.02 2.07 1csyA4 GLN 112 HG2 -0.01 0.08 0.01 -0.04 2.40 2.44 1csyA4 GLN 112 HG3 -0.01 -0.01 -0.28 -0.04 2.39 2.05 1csyA4 GLN 112 HE21 -0.01 -0.05 -0.03 -0.04 6.97 6.84 1csyA4 GLN 112 HE22 -0.01 0.01 -0.01 -0.04 7.69 7.64