============================================================================= 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 -9.045 -10.404 -0.422 -99.200 -91.000 TRP 15 1.040 0.665 -6.141 -5.717 -99.200 -91.000 TRP6 15 1.020 0.776 -5.065 -7.839 -99.200 -91.000 PHE 16 1.000 -3.311 -6.771 0.763 -99.200 -91.000 HIS 17 0.900 3.708 -10.778 0.938 -99.200 -91.000 PHE 39 1.000 1.893 -0.806 -6.065 -99.200 -91.000 TYR 50 0.840 -6.625 -2.246 5.451 -99.200 -91.000 HIS 56 0.900 10.564 10.879 -5.985 -99.200 -91.000 HIS 62 0.900 6.459 3.748 4.513 -99.200 -91.000 TYR 63 0.840 1.940 8.690 -0.205 -99.200 -91.000 PHE 81 1.000 -9.166 4.378 -5.562 -99.200 -91.000 TRP 85 1.040 -7.939 -6.755 -5.906 -99.200 -91.000 TRP6 85 1.020 -8.574 -8.480 -4.390 -99.200 -91.000 HIS 90 0.900 -8.621 5.063 -10.569 -99.200 -91.000 TYR 91 0.840 -3.886 6.263 -5.818 -99.200 -91.000 TYR 93 0.840 -6.055 1.790 -13.560 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1csyA1 GLY 1 HA2 0.01 -0.12 0.23 -0.51 4.01 3.61 1csyA1 GLY 1 HA3 0.01 -0.01 0.16 -0.51 4.01 3.66 1csyA1 SER 2 H 0.01 0.05 0.05 -0.55 8.46 8.03 1csyA1 SER 2 HA 0.01 0.25 0.89 -0.75 4.49 4.89 1csyA1 SER 2 HB2 0.01 0.03 0.00 -0.04 3.95 3.94 1csyA1 SER 2 HB3 0.01 0.02 -0.02 -0.04 3.93 3.90 1csyA1 ARG 3 H 0.01 0.14 0.10 -0.55 8.46 8.16 1csyA1 ARG 3 HA 0.01 0.21 0.97 -0.75 4.34 4.77 1csyA1 ARG 3 HB2 0.01 0.03 0.03 -0.04 1.90 1.92 1csyA1 ARG 3 HB3 0.01 -0.02 0.20 -0.04 1.80 1.95 1csyA1 ARG 3 HG2 0.01 -0.03 -0.20 -0.04 1.67 1.42 1csyA1 ARG 3 HG3 0.01 0.03 -0.01 -0.04 1.67 1.66 1csyA1 ARG 3 HD2 0.01 0.02 -0.00 -0.04 3.22 3.20 1csyA1 ARG 3 HD3 0.01 -0.01 0.00 -0.04 3.22 3.17 1csyA1 ARG 4 H 0.02 0.34 0.07 -0.55 8.46 8.34 1csyA1 ARG 4 HA 0.03 -0.04 0.43 -0.75 4.34 4.00 1csyA1 ARG 4 HB2 0.02 0.15 -0.05 -0.04 1.90 1.98 1csyA1 ARG 4 HB3 0.02 -0.04 -0.25 -0.04 1.80 1.49 1csyA1 ARG 4 HG2 0.03 0.18 -0.50 -0.04 1.67 1.34 1csyA1 ARG 4 HG3 0.04 -0.14 -0.06 -0.04 1.67 1.46 1csyA1 ARG 4 HD2 0.03 -0.01 -0.29 -0.04 3.22 2.91 1csyA1 ARG 4 HD3 0.03 -0.05 -0.05 -0.04 3.22 3.11 1csyA1 ALA 5 H 0.04 0.07 0.06 -0.55 8.40 8.02 1csyA1 ALA 5 HA 0.03 0.15 0.59 -0.75 4.34 4.35 1csyA1 ALA 5 HB3 0.04 -0.02 0.13 -0.04 1.41 1.51 1csyA1 SER 6 H 0.05 -0.00 0.08 -0.55 8.46 8.05 1csyA1 SER 6 HA 0.05 0.23 0.70 -0.75 4.49 4.72 1csyA1 SER 6 HB2 0.04 0.04 0.11 -0.04 3.95 4.10 1csyA1 SER 6 HB3 0.05 0.02 0.15 -0.04 3.93 4.11 1csyA1 VAL 7 H 0.08 0.06 0.14 -0.55 8.24 7.97 1csyA1 VAL 7 HA 0.10 0.11 0.28 -0.75 4.13 3.88 1csyA1 VAL 7 HB 0.18 0.05 0.14 -0.04 2.12 2.46 1csyA1 VAL 7 HG13 0.07 -0.02 -0.02 -0.04 0.97 0.96 1csyA1 VAL 7 HG23 0.31 -0.05 -0.03 -0.04 0.95 1.13 1csyA1 GLY 8 H -0.00 0.13 0.02 -0.55 8.43 8.03 1csyA1 GLY 8 HA2 0.11 0.19 0.91 -0.51 4.01 4.71 1csyA1 GLY 8 HA3 0.02 0.08 0.36 -0.51 4.01 3.97 1csyA1 SER 9 H 0.18 0.02 -0.23 -0.55 8.46 7.88 1csyA1 SER 9 HA 0.32 -0.08 0.31 -0.75 4.49 4.29 1csyA1 SER 9 HB2 0.16 0.33 -0.03 -0.04 3.95 4.36 1csyA1 SER 9 HB3 0.49 -0.01 -0.09 -0.04 3.93 4.28 1csyA1 HIS 10 H -0.79 0.12 0.00 -0.55 8.41 7.19 1csyA1 HIS 10 HA -0.16 0.18 0.95 -0.75 4.63 4.85 1csyA1 HIS 10 HB2 -1.08 -0.03 0.06 -0.04 3.26 2.18 1csyA1 HIS 10 HB3 -0.33 0.12 -0.07 -0.04 3.20 2.88 1csyA1 HIS 10 HD2 -0.17 -0.15 -0.18 -0.04 6.97 6.42 1csyA1 HIS 10 HE1 0.21 0.05 -0.05 -0.04 7.75 7.92 1csyA1 GLU 11 H -0.07 0.18 0.08 -0.55 8.60 8.25 1csyA1 GLU 11 HA 0.11 0.04 0.39 -0.75 4.29 4.08 1csyA1 GLU 11 HB2 -0.01 0.04 0.17 -0.04 2.09 2.25 1csyA1 GLU 11 HB3 -0.01 -0.03 0.12 -0.04 1.99 2.03 1csyA1 GLU 11 HG2 0.00 -0.08 0.03 -0.04 2.34 2.26 1csyA1 GLU 11 HG3 -0.03 0.03 0.02 -0.04 2.34 2.32 1csyA1 LYS 12 H 0.02 0.00 0.01 -0.55 8.42 7.90 1csyA1 LYS 12 HA 0.05 -0.02 0.35 -0.75 4.32 3.95 1csyA1 LYS 12 HB2 0.12 -0.03 0.10 -0.04 1.87 2.01 1csyA1 LYS 12 HB3 0.09 0.03 0.03 -0.04 1.79 1.91 1csyA1 LYS 12 HG2 0.04 0.04 0.07 -0.04 1.46 1.57 1csyA1 LYS 12 HG3 0.05 -0.08 0.12 -0.04 1.46 1.51 1csyA1 LYS 12 HD2 0.06 0.01 0.03 -0.04 1.69 1.75 1csyA1 LYS 12 HD3 0.12 -0.02 0.02 -0.04 1.68 1.77 1csyA1 LYS 12 HE2 0.06 0.01 0.00 -0.04 2.99 3.03 1csyA1 LYS 12 HE3 0.08 0.01 0.00 -0.04 2.99 3.04 1csyA1 MET 13 H 0.11 0.09 0.25 -0.55 8.47 8.37 1csyA1 MET 13 HA 0.11 -0.03 0.37 -0.75 4.52 4.21 1csyA1 MET 13 HB2 0.12 0.26 -0.45 -0.04 2.15 2.04 1csyA1 MET 13 HB3 0.46 -0.24 -0.08 -0.04 2.03 2.14 1csyA1 MET 13 HG2 0.36 -0.09 0.13 -0.04 2.63 2.99 1csyA1 MET 13 HG3 0.17 0.17 0.22 -0.04 2.56 3.09 1csyA1 MET 13 HE3 -0.66 -0.01 -0.02 -0.04 2.10 1.36 1csyA1 PRO 14 HA 0.02 0.21 0.57 -0.51 4.44 4.73 1csyA1 PRO 14 HB2 -0.32 0.08 0.00 -0.04 2.28 1.99 1csyA1 PRO 14 HB3 -0.21 0.15 0.08 -0.04 2.02 2.00 1csyA1 PRO 14 HG2 -1.34 -0.05 0.18 -0.04 2.03 0.79 1csyA1 PRO 14 HG3 -0.53 0.12 0.11 -0.04 2.03 1.69 1csyA1 PRO 14 HD2 -0.16 0.12 0.21 -0.04 3.68 3.81 1csyA1 PRO 14 HD3 -0.12 0.16 0.20 -0.04 3.65 3.85 1csyA1 TRP 15 H -0.44 0.22 0.14 -0.55 7.97 7.34 1csyA1 TRP 15 HA -0.25 -0.04 0.55 -0.75 4.62 4.13 1csyA1 TRP 15 HB2 -0.55 -0.07 0.33 -0.04 3.23 2.89 1csyA1 TRP 15 HB3 -0.47 -0.05 0.35 -0.04 3.23 3.02 1csyA1 TRP 15 HD1 0.02 0.01 -0.22 -0.04 7.22 6.99 1csyA1 TRP 15 HE1 0.02 0.04 -0.01 -0.04 10.20 10.21 1csyA1 TRP 15 HE3 -0.78 -0.00 -0.13 -0.04 7.59 6.64 1csyA1 TRP 15 HZ2 0.12 -0.00 -0.03 -0.04 7.44 7.49 1csyA1 TRP 15 HZ3 0.35 0.07 -0.23 -0.04 7.13 7.29 1csyA1 TRP 15 HH2 0.17 0.06 -0.06 -0.04 7.19 7.32 1csyA1 PHE 16 H 0.43 0.08 -1.65 -0.55 8.34 6.64 1csyA1 PHE 16 HA 0.08 0.37 0.96 -0.75 4.62 5.28 1csyA1 PHE 16 HB2 0.06 -0.11 -0.20 -0.04 3.15 2.85 1csyA1 PHE 16 HB3 0.12 0.19 0.03 -0.04 3.06 3.36 1csyA1 PHE 16 HD2 -0.10 -0.01 -0.27 -0.04 7.28 6.86 1csyA1 PHE 16 HE2 -0.06 -0.08 -0.19 -0.04 7.38 7.01 1csyA1 PHE 16 HZ 0.12 -0.09 -0.07 -0.04 7.32 7.24 1csyA1 HIS 17 H 0.06 0.28 0.02 -0.55 8.41 8.22 1csyA1 HIS 17 HA 0.15 0.29 1.12 -0.75 4.63 5.43 1csyA1 HIS 17 HB2 0.00 -0.00 0.19 -0.04 3.26 3.41 1csyA1 HIS 17 HB3 0.02 -0.28 0.12 -0.04 3.20 3.02 1csyA1 HIS 17 HD2 0.01 -0.11 0.04 -0.04 6.97 6.87 1csyA1 HIS 17 HE1 0.03 0.03 0.16 -0.04 7.75 7.93 1csyA1 GLY 18 H 0.16 0.29 0.01 -0.55 8.43 8.35 1csyA1 GLY 18 HA2 -0.01 0.08 0.61 -0.51 4.01 4.18 1csyA1 GLY 18 HA3 0.14 0.03 0.26 -0.51 4.01 3.93 1csyA1 LYS 19 H 0.05 -0.07 -0.87 -0.55 8.42 6.97 1csyA1 LYS 19 HA 0.00 0.25 0.92 -0.75 4.32 4.74 1csyA1 LYS 19 HB2 -0.02 -0.04 -0.15 -0.04 1.87 1.62 1csyA1 LYS 19 HB3 0.01 -0.05 -0.03 -0.04 1.79 1.68 1csyA1 LYS 19 HG2 -0.01 0.06 0.04 -0.04 1.46 1.51 1csyA1 LYS 19 HG3 -0.01 -0.01 -0.03 -0.04 1.46 1.36 1csyA1 LYS 19 HD2 0.01 -0.07 -0.26 -0.04 1.69 1.33 1csyA1 LYS 19 HD3 -0.00 0.06 0.05 -0.04 1.68 1.75 1csyA1 LYS 19 HE2 -0.00 -0.01 -0.03 -0.04 2.99 2.91 1csyA1 LYS 19 HE3 -0.00 -0.03 -0.03 -0.04 2.99 2.89 1csyA1 ILE 20 H 0.08 -0.10 -0.00 -0.55 8.25 7.68 1csyA1 ILE 20 HA 0.03 0.01 0.29 -0.75 4.18 3.76 1csyA1 ILE 20 HB 0.02 -0.19 -0.10 -0.04 1.89 1.58 1csyA1 ILE 20 HG12 0.11 -0.15 0.14 -0.04 1.49 1.55 1csyA1 ILE 20 HG13 0.00 0.12 -0.05 -0.04 1.21 1.24 1csyA1 ILE 20 HG23 0.07 0.01 -0.01 -0.04 0.93 0.96 1csyA1 ILE 20 HD13 -0.01 -0.01 -0.01 -0.04 0.88 0.80 1csyA1 SER 21 H 0.01 -0.09 0.14 -0.55 8.46 7.97 1csyA1 SER 21 HA -0.01 0.35 0.71 -0.75 4.49 4.78 1csyA1 SER 21 HB2 -0.01 0.14 0.15 -0.04 3.95 4.19 1csyA1 SER 21 HB3 -0.00 -0.52 0.30 -0.04 3.93 3.67 1csyA1 ARG 22 H 0.00 -0.27 0.15 -0.55 8.46 7.80 1csyA1 ARG 22 HA 0.03 0.16 0.27 -0.75 4.34 4.05 1csyA1 ARG 22 HB2 -0.03 0.39 -0.07 -0.04 1.90 2.14 1csyA1 ARG 22 HB3 -0.04 -0.07 -0.13 -0.04 1.80 1.52 1csyA1 ARG 22 HG2 -0.12 -0.02 -0.17 -0.04 1.67 1.32 1csyA1 ARG 22 HG3 0.05 0.02 0.01 -0.04 1.67 1.71 1csyA1 ARG 22 HD2 -0.15 0.00 -0.10 -0.04 3.22 2.93 1csyA1 ARG 22 HD3 -0.06 0.07 -0.06 -0.04 3.22 3.13 1csyA1 GLU 23 H -0.00 0.15 0.18 -0.55 8.60 8.38 1csyA1 GLU 23 HA 0.04 0.26 0.58 -0.75 4.29 4.42 1csyA1 GLU 23 HB2 0.00 0.14 0.05 -0.04 2.09 2.25 1csyA1 GLU 23 HB3 -0.01 0.07 0.13 -0.04 1.99 2.13 1csyA1 GLU 23 HG2 -0.00 -0.24 0.14 -0.04 2.34 2.20 1csyA1 GLU 23 HG3 0.00 0.06 -0.34 -0.04 2.34 2.03 1csyA1 GLU 24 H 0.01 -0.03 0.13 -0.55 8.60 8.16 1csyA1 GLU 24 HA 0.01 0.20 0.37 -0.75 4.29 4.10 1csyA1 GLU 24 HB2 0.01 -0.17 0.10 -0.04 2.09 2.00 1csyA1 GLU 24 HB3 0.01 0.17 0.08 -0.04 1.99 2.21 1csyA1 GLU 24 HG2 0.00 -0.15 0.21 -0.04 2.34 2.37 1csyA1 GLU 24 HG3 0.01 0.09 0.13 -0.04 2.34 2.52 1csyA1 SER 25 H 0.02 -0.06 -0.71 -0.55 8.46 7.16 1csyA1 SER 25 HA -0.02 0.14 0.48 -0.75 4.49 4.33 1csyA1 SER 25 HB2 -0.03 0.04 -0.02 -0.04 3.95 3.90 1csyA1 SER 25 HB3 -0.00 -0.08 -0.09 -0.04 3.93 3.72 1csyA1 GLU 26 H 0.04 0.13 -0.40 -0.55 8.60 7.83 1csyA1 GLU 26 HA 0.01 0.12 0.56 -0.75 4.29 4.24 1csyA1 GLU 26 HB2 0.18 0.04 0.03 -0.04 2.09 2.30 1csyA1 GLU 26 HB3 0.11 -0.01 0.30 -0.04 1.99 2.35 1csyA1 GLU 26 HG2 0.04 0.04 -0.34 -0.04 2.34 2.04 1csyA1 GLU 26 HG3 0.06 -0.03 -0.03 -0.04 2.34 2.30 1csyA1 GLN 27 H 0.01 0.33 -0.28 -0.55 8.47 7.98 1csyA1 GLN 27 HA 0.01 0.18 0.63 -0.75 4.36 4.42 1csyA1 GLN 27 HB2 0.00 0.03 0.04 -0.04 2.15 2.18 1csyA1 GLN 27 HB3 0.01 -0.03 -0.01 -0.04 2.02 1.95 1csyA1 GLN 27 HG2 0.00 -0.11 0.18 -0.04 2.40 2.43 1csyA1 GLN 27 HG3 -0.00 0.08 -0.17 -0.04 2.39 2.26 1csyA1 GLN 27 HE21 -0.00 0.03 -0.13 -0.04 6.97 6.83 1csyA1 GLN 27 HE22 -0.00 0.00 -0.04 -0.04 7.69 7.61 1csyA1 ILE 28 H -0.00 0.11 -0.40 -0.55 8.25 7.41 1csyA1 ILE 28 HA -0.02 0.12 0.48 -0.75 4.18 4.00 1csyA1 ILE 28 HB -0.03 0.12 0.05 -0.04 1.89 1.99 1csyA1 ILE 28 HG12 -0.03 -0.02 0.02 -0.04 1.49 1.41 1csyA1 ILE 28 HG13 -0.02 0.13 0.10 -0.04 1.21 1.38 1csyA1 ILE 28 HG23 -0.05 -0.06 -0.53 -0.04 0.93 0.24 1csyA1 ILE 28 HD13 -0.05 -0.05 -0.08 -0.04 0.88 0.66 1csyA1 VAL 29 H -0.01 0.22 -0.45 -0.55 8.24 7.44 1csyA1 VAL 29 HA -0.00 0.03 0.32 -0.75 4.13 3.72 1csyA1 VAL 29 HB -0.01 0.02 0.04 -0.04 2.12 2.14 1csyA1 VAL 29 HG13 0.00 -0.01 -0.32 -0.04 0.97 0.60 1csyA1 VAL 29 HG23 -0.00 -0.01 -0.15 -0.04 0.95 0.74 1csyA1 LEU 30 H 0.00 -0.04 -1.01 -0.55 8.37 6.77 1csyA1 LEU 30 HA 0.00 -0.00 0.32 -0.75 4.35 3.92 1csyA1 LEU 30 HB2 0.00 -0.09 0.10 -0.04 1.64 1.61 1csyA1 LEU 30 HB3 0.00 -0.14 0.23 -0.04 1.64 1.69 1csyA1 LEU 30 HG -0.00 0.08 -0.16 -0.04 1.64 1.52 1csyA1 LEU 30 HD13 -0.00 -0.03 -0.13 -0.04 0.93 0.73 1csyA1 LEU 30 HD23 0.00 -0.15 0.07 -0.04 0.89 0.78 1csyA1 ILE 31 H -0.01 0.11 -0.56 -0.55 8.25 7.25 1csyA1 ILE 31 HA -0.00 -0.03 0.41 -0.75 4.18 3.80 1csyA1 ILE 31 HB -0.01 -0.04 0.18 -0.04 1.89 1.97 1csyA1 ILE 31 HG12 -0.01 0.08 0.35 -0.04 1.49 1.87 1csyA1 ILE 31 HG13 -0.02 -0.09 0.23 -0.04 1.21 1.29 1csyA1 ILE 31 HG23 -0.01 -0.04 0.00 -0.04 0.93 0.84 1csyA1 ILE 31 HD13 -0.01 -0.05 0.01 -0.04 0.88 0.79 1csyA1 GLY 32 H -0.01 0.38 0.02 -0.55 8.43 8.28 1csyA1 GLY 32 HA2 -0.00 0.11 0.55 -0.51 4.01 4.17 1csyA1 GLY 32 HA3 -0.00 -0.05 0.35 -0.51 4.01 3.79 1csyA1 SER 33 H 0.02 0.05 0.09 -0.55 8.46 8.07 1csyA1 SER 33 HA 0.04 -0.25 0.49 -0.75 4.49 4.02 1csyA1 SER 33 HB2 0.04 -0.04 -0.18 -0.04 3.95 3.72 1csyA1 SER 33 HB3 0.02 0.48 0.29 -0.04 3.93 4.68 1csyA1 LYS 34 H 0.04 -0.20 0.21 -0.55 8.42 7.92 1csyA1 LYS 34 HA 0.01 0.26 0.75 -0.75 4.32 4.59 1csyA1 LYS 34 HB2 0.02 -0.09 0.03 -0.04 1.87 1.79 1csyA1 LYS 34 HB3 0.01 0.06 -0.01 -0.04 1.79 1.81 1csyA1 LYS 34 HG2 0.01 0.45 -0.28 -0.04 1.46 1.59 1csyA1 LYS 34 HG3 0.01 -0.14 -0.43 -0.04 1.46 0.87 1csyA1 LYS 34 HD2 0.00 0.06 -0.06 -0.04 1.69 1.66 1csyA1 LYS 34 HD3 0.01 -0.05 -0.05 -0.04 1.68 1.54 1csyA1 LYS 34 HE2 0.00 -0.05 -0.00 -0.04 2.99 2.90 1csyA1 LYS 34 HE3 0.00 0.09 0.02 -0.04 2.99 3.05 1csyA1 THR 35 H 0.04 -0.03 0.19 -0.55 8.28 7.93 1csyA1 THR 35 HA 0.03 0.25 0.54 -0.75 4.39 4.45 1csyA1 THR 35 HB 0.04 0.10 -0.02 -0.04 4.32 4.40 1csyA1 THR 35 HG23 0.03 0.03 0.01 -0.04 1.22 1.24 1csyA1 ASN 36 H 0.05 -0.19 -0.50 -0.55 8.53 7.34 1csyA1 ASN 36 HA 0.09 0.05 0.34 -0.75 4.76 4.49 1csyA1 ASN 36 HB2 0.12 -0.03 -0.15 -0.04 2.88 2.79 1csyA1 ASN 36 HB3 0.10 0.29 -0.13 -0.04 2.79 3.01 1csyA1 ASN 36 HD21 0.15 0.29 0.14 -0.04 7.03 7.56 1csyA1 ASN 36 HD22 0.13 -0.10 -0.13 -0.04 7.74 7.60 1csyA1 GLY 37 H 0.09 -0.27 0.11 -0.55 8.43 7.81 1csyA1 GLY 37 HA2 0.09 0.56 0.58 -0.51 4.01 4.73 1csyA1 GLY 37 HA3 0.10 0.03 0.12 -0.51 4.01 3.74 1csyA1 LYS 38 H 0.12 -0.11 0.25 -0.55 8.42 8.12 1csyA1 LYS 38 HA 0.24 0.27 0.94 -0.75 4.32 5.01 1csyA1 LYS 38 HB2 0.08 -0.21 0.17 -0.04 1.87 1.87 1csyA1 LYS 38 HB3 0.08 -0.00 0.04 -0.04 1.79 1.86 1csyA1 LYS 38 HG2 0.04 0.03 -0.25 -0.04 1.46 1.24 1csyA1 LYS 38 HG3 0.06 0.01 -0.25 -0.04 1.46 1.24 1csyA1 LYS 38 HD2 0.02 -0.06 -0.19 -0.04 1.69 1.42 1csyA1 LYS 38 HD3 -0.00 0.02 -0.10 -0.04 1.68 1.56 1csyA1 LYS 38 HE2 -0.02 0.12 0.09 -0.04 2.99 3.14 1csyA1 LYS 38 HE3 -0.01 0.35 0.03 -0.04 2.99 3.32 1csyA1 PHE 39 H 0.14 0.74 0.46 -0.55 8.34 9.13 1csyA1 PHE 39 HA 0.03 0.21 0.89 -0.75 4.62 4.99 1csyA1 PHE 39 HB2 0.02 -0.07 -0.03 -0.04 3.15 3.02 1csyA1 PHE 39 HB3 0.05 0.09 -0.41 -0.04 3.06 2.74 1csyA1 PHE 39 HD2 0.03 -0.02 -0.09 -0.04 7.28 7.16 1csyA1 PHE 39 HE2 -0.11 -0.02 -0.21 -0.04 7.38 7.00 1csyA1 PHE 39 HZ -1.47 0.00 -0.16 -0.04 7.32 5.65 1csyA1 LEU 40 H 0.17 0.53 0.37 -0.55 8.37 8.90 1csyA1 LEU 40 HA -0.30 0.04 0.74 -0.75 4.35 4.08 1csyA1 LEU 40 HB2 -0.08 0.03 0.21 -0.04 1.64 1.76 1csyA1 LEU 40 HB3 -0.09 -0.06 0.00 -0.04 1.64 1.45 1csyA1 LEU 40 HG -0.02 0.17 0.19 -0.04 1.64 1.93 1csyA1 LEU 40 HD13 -0.04 -0.02 -0.32 -0.04 0.93 0.51 1csyA1 LEU 40 HD23 -0.04 -0.06 -0.11 -0.04 0.89 0.65 1csyA1 ILE 41 H -0.14 0.75 0.44 -0.55 8.25 8.74 1csyA1 ILE 41 HA -0.07 0.22 1.18 -0.75 4.18 4.75 1csyA1 ILE 41 HB -0.08 -0.03 0.01 -0.04 1.89 1.75 1csyA1 ILE 41 HG12 -0.10 -0.08 -0.07 -0.04 1.49 1.20 1csyA1 ILE 41 HG13 -0.24 0.01 -0.16 -0.04 1.21 0.79 1csyA1 ILE 41 HG23 -0.33 0.03 0.01 -0.04 0.93 0.60 1csyA1 ILE 41 HD13 -0.02 0.02 -0.14 -0.04 0.88 0.70 1csyA1 ARG 42 H -0.12 0.37 0.30 -0.55 8.46 8.46 1csyA1 ARG 42 HA -0.40 0.16 0.89 -0.75 4.34 4.23 1csyA1 ARG 42 HB2 -0.10 0.17 0.03 -0.04 1.90 1.96 1csyA1 ARG 42 HB3 -0.10 -0.02 -0.10 -0.04 1.80 1.53 1csyA1 ARG 42 HG2 -0.03 0.05 0.02 -0.04 1.67 1.67 1csyA1 ARG 42 HG3 -0.04 -0.10 0.13 -0.04 1.67 1.62 1csyA1 ARG 42 HD2 0.00 -0.13 -0.13 -0.04 3.22 2.93 1csyA1 ARG 42 HD3 0.04 -0.04 -0.06 -0.04 3.22 3.13 1csyA1 ALA 43 H -0.19 0.20 0.14 -0.55 8.40 8.00 1csyA1 ALA 43 HA -0.46 0.26 1.07 -0.75 4.34 4.46 1csyA1 ALA 43 HB3 0.01 -0.03 -0.00 -0.04 1.41 1.35 1csyA1 ARG 44 H -0.55 0.15 0.25 -0.55 8.46 7.75 1csyA1 ARG 44 HA -0.12 0.19 0.58 -0.75 4.34 4.24 1csyA1 ARG 44 HB2 -0.16 0.16 -0.35 -0.04 1.90 1.51 1csyA1 ARG 44 HB3 -0.17 -0.13 -0.03 -0.04 1.80 1.42 1csyA1 ARG 44 HG2 -0.08 -0.10 -0.13 -0.04 1.67 1.33 1csyA1 ARG 44 HG3 -0.07 0.10 0.11 -0.04 1.67 1.77 1csyA1 ARG 44 HD2 -0.07 0.07 -0.07 -0.04 3.22 3.11 1csyA1 ARG 44 HD3 -0.07 -0.06 -0.10 -0.04 3.22 2.95 1csyA1 ASP 45 H -0.07 0.28 0.07 -0.55 8.40 8.14 1csyA1 ASP 45 HA -0.05 0.11 1.06 -0.75 4.63 4.99 1csyA1 ASP 45 HB2 -0.02 0.03 0.02 -0.04 2.71 2.71 1csyA1 ASP 45 HB3 -0.02 0.05 0.23 -0.04 2.70 2.92 1csyA1 ASN 46 H -0.05 -0.06 -0.05 -0.55 8.53 7.82 1csyA1 ASN 46 HA -0.02 0.24 0.78 -0.75 4.76 5.00 1csyA1 ASN 46 HB2 -0.04 0.06 -0.21 -0.04 2.88 2.66 1csyA1 ASN 46 HB3 -0.04 -0.06 -0.08 -0.04 2.79 2.57 1csyA1 ASN 46 HD21 -0.03 -0.02 -0.08 -0.04 7.03 6.86 1csyA1 ASN 46 HD22 -0.02 0.01 -0.06 -0.04 7.74 7.64 1csyA1 ASN 47 H -0.04 -0.04 0.01 -0.55 8.53 7.91 1csyA1 ASN 47 HA 0.00 0.12 0.42 -0.75 4.76 4.55 1csyA1 ASN 47 HB2 -0.01 0.19 -0.14 -0.04 2.88 2.88 1csyA1 ASN 47 HB3 -0.01 -0.02 -0.06 -0.04 2.79 2.66 1csyA1 ASN 47 HD21 0.01 -0.02 0.05 -0.04 7.03 7.03 1csyA1 ASN 47 HD22 0.01 0.06 0.11 -0.04 7.74 7.88 1csyA1 GLY 48 H -0.01 0.03 0.12 -0.55 8.43 8.02 1csyA1 GLY 48 HA2 0.02 0.03 0.47 -0.51 4.01 4.02 1csyA1 GLY 48 HA3 0.09 0.05 0.39 -0.51 4.01 4.03 1csyA1 SER 49 H -0.34 0.18 0.13 -0.55 8.46 7.88 1csyA1 SER 49 HA 0.07 0.14 0.73 -0.75 4.49 4.67 1csyA1 SER 49 HB2 -0.03 0.14 -0.36 -0.04 3.95 3.66 1csyA1 SER 49 HB3 -0.11 -0.08 -0.08 -0.04 3.93 3.62 1csyA1 TYR 50 H 0.23 0.42 0.33 -0.55 8.29 8.72 1csyA1 TYR 50 HA -0.03 0.29 1.11 -0.75 4.56 5.17 1csyA1 TYR 50 HB2 -0.01 0.11 0.12 -0.04 3.06 3.23 1csyA1 TYR 50 HB3 -0.05 0.02 0.15 -0.04 2.98 3.06 1csyA1 TYR 50 HD2 -0.01 0.10 -0.08 -0.04 7.15 7.11 1csyA1 TYR 50 HE2 0.10 -0.03 -0.05 -0.04 6.85 6.82 1csyA1 ALA 51 H 0.06 0.46 0.30 -0.55 8.40 8.67 1csyA1 ALA 51 HA 0.09 0.22 0.84 -0.75 4.34 4.74 1csyA1 ALA 51 HB3 0.06 -0.02 -0.16 -0.04 1.41 1.25 1csyA1 LEU 52 H 0.12 0.51 0.29 -0.55 8.37 8.74 1csyA1 LEU 52 HA 0.06 0.14 0.86 -0.75 4.35 4.65 1csyA1 LEU 52 HB2 0.02 -0.02 0.01 -0.04 1.64 1.61 1csyA1 LEU 52 HB3 0.10 0.03 0.12 -0.04 1.64 1.85 1csyA1 LEU 52 HG 0.34 -0.07 -0.38 -0.04 1.64 1.50 1csyA1 LEU 52 HD13 0.19 -0.02 -0.25 -0.04 0.93 0.81 1csyA1 LEU 52 HD23 0.03 0.02 -0.11 -0.04 0.89 0.79 1csyA1 CYS 53 H 0.09 0.67 0.40 -0.55 8.50 9.12 1csyA1 CYS 53 HA -0.12 0.26 1.17 -0.75 4.58 5.15 1csyA1 CYS 53 HB2 -0.06 -0.07 0.18 -0.04 2.97 2.99 1csyA1 CYS 53 HB3 -0.39 0.07 0.06 -0.04 2.97 2.68 1csyA1 LEU 54 H 0.00 0.26 0.12 -0.55 8.37 8.21 1csyA1 LEU 54 HA 0.11 0.17 1.04 -0.75 4.35 4.92 1csyA1 LEU 54 HB2 0.16 0.27 0.12 -0.04 1.64 2.16 1csyA1 LEU 54 HB3 0.24 -0.11 -0.05 -0.04 1.64 1.67 1csyA1 LEU 54 HG 0.10 0.17 -0.10 -0.04 1.64 1.77 1csyA1 LEU 54 HD13 0.28 -0.03 -0.17 -0.04 0.93 0.96 1csyA1 LEU 54 HD23 0.16 -0.04 -0.30 -0.04 0.89 0.66 1csyA1 LEU 55 H 0.10 0.46 0.20 -0.55 8.37 8.59 1csyA1 LEU 55 HA 0.04 0.24 1.03 -0.75 4.35 4.90 1csyA1 LEU 55 HB2 0.02 0.04 -0.15 -0.04 1.64 1.51 1csyA1 LEU 55 HB3 0.05 -0.07 0.05 -0.04 1.64 1.63 1csyA1 LEU 55 HG 0.03 -0.07 -0.48 -0.04 1.64 1.08 1csyA1 LEU 55 HD13 0.01 0.02 -0.36 -0.04 0.93 0.56 1csyA1 LEU 55 HD23 0.02 -0.04 -0.09 -0.04 0.89 0.74 1csyA1 HIS 56 H 0.12 0.82 -0.01 -0.55 8.41 8.80 1csyA1 HIS 56 HA 0.03 0.17 0.87 -0.75 4.63 4.95 1csyA1 HIS 56 HB2 0.05 -0.07 -0.01 -0.04 3.26 3.19 1csyA1 HIS 56 HB3 0.03 0.11 0.19 -0.04 3.20 3.48 1csyA1 HIS 56 HD2 0.02 -0.01 0.06 -0.04 6.97 7.00 1csyA1 HIS 56 HE1 0.02 -0.00 -0.02 -0.04 7.75 7.70 1csyA1 GLU 57 H 0.04 0.11 -0.59 -0.55 8.60 7.61 1csyA1 GLU 57 HA -0.03 -0.01 0.28 -0.75 4.29 3.78 1csyA1 GLU 57 HB2 -0.21 0.15 0.19 -0.04 2.09 2.18 1csyA1 GLU 57 HB3 -0.07 0.05 0.02 -0.04 1.99 1.95 1csyA1 GLU 57 HG2 -0.01 -0.03 -0.20 -0.04 2.34 2.06 1csyA1 GLU 57 HG3 -0.15 -0.09 -0.71 -0.04 2.34 1.34 1csyA1 GLY 58 H -0.02 0.20 0.01 -0.55 8.43 8.08 1csyA1 GLY 58 HA2 -0.01 0.07 0.28 -0.51 4.01 3.83 1csyA1 GLY 58 HA3 -0.03 0.08 0.30 -0.51 4.01 3.85 1csyA1 LYS 59 H -0.01 -0.14 -1.55 -0.55 8.42 6.17 1csyA1 LYS 59 HA 0.02 0.18 0.86 -0.75 4.32 4.62 1csyA1 LYS 59 HB2 0.05 -0.03 0.09 -0.04 1.87 1.94 1csyA1 LYS 59 HB3 0.05 -0.03 0.03 -0.04 1.79 1.81 1csyA1 LYS 59 HG2 0.00 -0.08 -0.05 -0.04 1.46 1.29 1csyA1 LYS 59 HG3 -0.03 -0.02 -0.68 -0.04 1.46 0.69 1csyA1 LYS 59 HD2 -0.15 0.05 0.08 -0.04 1.69 1.63 1csyA1 LYS 59 HD3 -0.17 0.12 0.13 -0.04 1.68 1.73 1csyA1 LYS 59 HE2 -0.00 -0.05 0.01 -0.04 2.99 2.90 1csyA1 LYS 59 HE3 -0.01 -0.04 0.03 -0.04 2.99 2.94 1csyA1 VAL 60 H 0.02 0.19 -0.11 -0.55 8.24 7.79 1csyA1 VAL 60 HA -0.01 -0.01 0.49 -0.75 4.13 3.85 1csyA1 VAL 60 HB 0.02 0.03 -0.00 -0.04 2.12 2.12 1csyA1 VAL 60 HG13 0.15 -0.01 -0.18 -0.04 0.97 0.89 1csyA1 VAL 60 HG23 -0.12 0.00 -0.12 -0.04 0.95 0.67 1csyA1 LEU 61 H -0.13 0.62 0.38 -0.55 8.37 8.68 1csyA1 LEU 61 HA -0.03 0.19 1.02 -0.75 4.35 4.78 1csyA1 LEU 61 HB2 -0.06 -0.06 0.05 -0.04 1.64 1.53 1csyA1 LEU 61 HB3 -0.33 -0.03 0.11 -0.04 1.64 1.35 1csyA1 LEU 61 HG 0.04 0.10 -0.07 -0.04 1.64 1.68 1csyA1 LEU 61 HD13 0.10 -0.02 -0.03 -0.04 0.93 0.93 1csyA1 LEU 61 HD23 0.01 0.01 -0.31 -0.04 0.89 0.56 1csyA1 HIS 62 H -0.23 0.25 0.23 -0.55 8.41 8.12 1csyA1 HIS 62 HA -0.08 0.37 1.02 -0.75 4.63 5.18 1csyA1 HIS 62 HB2 -0.11 -0.03 -0.03 -0.04 3.26 3.05 1csyA1 HIS 62 HB3 -0.06 -0.00 -0.06 -0.04 3.20 3.04 1csyA1 HIS 62 HD2 -0.08 0.04 -0.27 -0.04 6.97 6.61 1csyA1 HIS 62 HE1 -0.02 0.04 -0.13 -0.04 7.75 7.59 1csyA1 TYR 63 H 0.13 0.69 0.27 -0.55 8.29 8.83 1csyA1 TYR 63 HA 0.06 0.15 1.01 -0.75 4.56 5.03 1csyA1 TYR 63 HB2 0.04 -0.07 0.14 -0.04 3.06 3.13 1csyA1 TYR 63 HB3 0.05 0.05 0.02 -0.04 2.98 3.06 1csyA1 TYR 63 HD2 0.04 -0.02 -0.08 -0.04 7.15 7.06 1csyA1 TYR 63 HE2 0.02 -0.00 -0.06 -0.04 6.85 6.76 1csyA1 ARG 64 H 0.13 0.14 0.17 -0.55 8.46 8.35 1csyA1 ARG 64 HA 0.08 0.13 0.69 -0.75 4.34 4.49 1csyA1 ARG 64 HB2 0.06 0.02 0.01 -0.04 1.90 1.96 1csyA1 ARG 64 HB3 0.05 0.02 0.10 -0.04 1.80 1.93 1csyA1 ARG 64 HG2 0.05 0.04 0.07 -0.04 1.67 1.78 1csyA1 ARG 64 HG3 0.07 -0.01 0.16 -0.04 1.67 1.85 1csyA1 ARG 64 HD2 0.14 -0.07 0.20 -0.04 3.22 3.45 1csyA1 ARG 64 HD3 0.08 0.03 0.07 -0.04 3.22 3.36 1csyA1 ILE 65 H 0.09 0.73 0.46 -0.55 8.25 8.99 1csyA1 ILE 65 HA 0.06 0.27 1.00 -0.75 4.18 4.75 1csyA1 ILE 65 HB 0.07 -0.08 -0.17 -0.04 1.89 1.68 1csyA1 ILE 65 HG12 -0.04 -0.06 -0.17 -0.04 1.49 1.18 1csyA1 ILE 65 HG13 0.05 0.33 -0.21 -0.04 1.21 1.33 1csyA1 ILE 65 HG23 -0.02 -0.02 -0.26 -0.04 0.93 0.59 1csyA1 ILE 65 HD13 0.03 -0.02 -0.08 -0.04 0.88 0.77 1csyA1 ASP 66 H 0.05 0.46 0.27 -0.55 8.40 8.63 1csyA1 ASP 66 HA 0.10 0.06 0.69 -0.75 4.63 4.72 1csyA1 ASP 66 HB2 0.09 0.02 -0.12 -0.04 2.71 2.66 1csyA1 ASP 66 HB3 0.06 0.09 0.01 -0.04 2.70 2.82 1csyA1 LYS 67 H 0.06 0.12 0.14 -0.55 8.42 8.18 1csyA1 LYS 67 HA 0.02 0.45 1.03 -0.75 4.32 5.06 1csyA1 LYS 67 HB2 0.01 -0.24 0.07 -0.04 1.87 1.67 1csyA1 LYS 67 HB3 0.01 0.02 -0.86 -0.04 1.79 0.92 1csyA1 LYS 67 HG2 0.05 0.10 -0.03 -0.04 1.46 1.54 1csyA1 LYS 67 HG3 0.03 -0.36 -0.04 -0.04 1.46 1.05 1csyA1 LYS 67 HD2 0.02 0.02 -0.21 -0.04 1.69 1.48 1csyA1 LYS 67 HD3 0.05 0.06 -0.10 -0.04 1.68 1.65 1csyA1 LYS 67 HE2 0.04 -0.04 -0.15 -0.04 2.99 2.81 1csyA1 LYS 67 HE3 0.06 0.06 -0.03 -0.04 2.99 3.04 1csyA1 ASP 68 H 0.01 0.12 0.13 -0.55 8.40 8.12 1csyA1 ASP 68 HA 0.02 0.32 0.93 -0.75 4.63 5.15 1csyA1 ASP 68 HB2 0.00 -0.04 0.16 -0.04 2.71 2.80 1csyA1 ASP 68 HB3 0.01 0.07 0.20 -0.04 2.70 2.94 1csyA1 LYS 69 H 0.03 0.22 -0.53 -0.55 8.42 7.58 1csyA1 LYS 69 HA 0.03 0.00 0.24 -0.75 4.32 3.84 1csyA1 LYS 69 HB2 0.02 0.12 -0.30 -0.04 1.87 1.67 1csyA1 LYS 69 HB3 0.02 0.04 0.21 -0.04 1.79 2.01 1csyA1 LYS 69 HG2 0.02 0.05 -0.01 -0.04 1.46 1.47 1csyA1 LYS 69 HG3 0.03 -0.00 0.04 -0.04 1.46 1.48 1csyA1 LYS 69 HD2 0.03 -0.11 0.01 -0.04 1.69 1.59 1csyA1 LYS 69 HD3 0.02 -0.00 -0.09 -0.04 1.68 1.57 1csyA1 LYS 69 HE2 0.03 0.05 0.04 -0.04 2.99 3.07 1csyA1 LYS 69 HE3 0.02 0.00 0.01 -0.04 2.99 2.99 1csyA1 THR 70 H 0.02 -0.28 -0.54 -0.55 8.28 6.92 1csyA1 THR 70 HA 0.01 0.32 0.91 -0.75 4.39 4.88 1csyA1 THR 70 HB 0.01 -0.21 0.03 -0.04 4.32 4.11 1csyA1 THR 70 HG23 0.00 -0.02 -0.12 -0.04 1.22 1.04 1csyA1 GLY 71 H 0.02 -0.18 0.02 -0.55 8.43 7.74 1csyA1 GLY 71 HA2 0.02 -0.01 0.29 -0.51 4.01 3.81 1csyA1 GLY 71 HA3 0.02 0.34 0.97 -0.51 4.01 4.82 1csyA1 LYS 72 H 0.01 -0.01 -0.07 -0.55 8.42 7.79 1csyA1 LYS 72 HA 0.01 0.21 0.77 -0.75 4.32 4.55 1csyA1 LYS 72 HB2 -0.01 0.15 -0.02 -0.04 1.87 1.95 1csyA1 LYS 72 HB3 -0.01 0.02 0.04 -0.04 1.79 1.80 1csyA1 LYS 72 HG2 -0.00 -0.08 0.09 -0.04 1.46 1.43 1csyA1 LYS 72 HG3 -0.00 -0.18 0.23 -0.04 1.46 1.46 1csyA1 LYS 72 HD2 -0.01 0.01 0.02 -0.04 1.69 1.66 1csyA1 LYS 72 HD3 -0.03 0.06 -0.03 -0.04 1.68 1.65 1csyA1 LYS 72 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.94 1csyA1 LYS 72 HE3 -0.02 0.05 -0.01 -0.04 2.99 2.97 1csyA1 LEU 73 H 0.00 0.27 0.06 -0.55 8.37 8.15 1csyA1 LEU 73 HA -0.01 -0.02 0.09 -0.75 4.35 3.65 1csyA1 LEU 73 HB2 -0.04 -0.15 -0.25 -0.04 1.64 1.16 1csyA1 LEU 73 HB3 -0.09 0.06 -0.24 -0.04 1.64 1.33 1csyA1 LEU 73 HG -0.10 0.26 -0.03 -0.04 1.64 1.72 1csyA1 LEU 73 HD13 -0.37 -0.08 -0.04 -0.04 0.93 0.40 1csyA1 LEU 73 HD23 -0.15 0.01 -0.17 -0.04 0.89 0.54 1csyA1 SER 74 H 0.02 0.60 0.12 -0.55 8.46 8.65 1csyA1 SER 74 HA 0.05 0.00 0.82 -0.75 4.49 4.60 1csyA1 SER 74 HB2 -0.02 -0.09 -0.13 -0.04 3.95 3.67 1csyA1 SER 74 HB3 0.00 0.08 0.08 -0.04 3.93 4.05 1csyA1 ILE 75 H 0.01 0.89 0.31 -0.55 8.25 8.91 1csyA1 ILE 75 HA 0.04 0.16 0.80 -0.75 4.18 4.43 1csyA1 ILE 75 HB 0.05 -0.24 0.04 -0.04 1.89 1.71 1csyA1 ILE 75 HG12 0.02 0.28 -0.16 -0.04 1.49 1.59 1csyA1 ILE 75 HG13 0.01 -0.14 -0.62 -0.04 1.21 0.42 1csyA1 ILE 75 HG23 0.06 0.01 0.05 -0.04 0.93 1.01 1csyA1 ILE 75 HD13 -0.06 -0.01 -0.11 -0.04 0.88 0.66 1csyA1 PRO 76 HA 0.02 0.10 0.38 -0.51 4.44 4.43 1csyA1 PRO 76 HB2 0.04 0.03 0.11 -0.04 2.28 2.41 1csyA1 PRO 76 HB3 0.03 0.05 0.10 -0.04 2.02 2.16 1csyA1 PRO 76 HG2 0.07 0.02 0.15 -0.04 2.03 2.22 1csyA1 PRO 76 HG3 0.04 0.06 0.09 -0.04 2.03 2.19 1csyA1 PRO 76 HD2 0.06 0.16 0.28 -0.04 3.68 4.15 1csyA1 PRO 76 HD3 0.04 0.14 0.16 -0.04 3.65 3.95 1csyA1 GLU 77 H 0.05 0.04 0.04 -0.55 8.60 8.18 1csyA1 GLU 77 HA 0.02 0.18 0.64 -0.75 4.29 4.38 1csyA1 GLU 77 HB2 0.04 -0.06 0.04 -0.04 2.09 2.08 1csyA1 GLU 77 HB3 0.02 0.08 0.05 -0.04 1.99 2.09 1csyA1 GLU 77 HG2 0.05 -0.11 0.04 -0.04 2.34 2.27 1csyA1 GLU 77 HG3 0.06 0.02 0.03 -0.04 2.34 2.40 1csyA1 GLY 78 H 0.04 -0.14 -0.24 -0.55 8.43 7.54 1csyA1 GLY 78 HA2 0.09 0.07 0.15 -0.51 4.01 3.81 1csyA1 GLY 78 HA3 0.11 -0.14 0.24 -0.51 4.01 3.71 1csyA1 LYS 79 H 0.13 -0.04 -0.06 -0.55 8.42 7.90 1csyA1 LYS 79 HA -0.00 0.33 0.72 -0.75 4.32 4.62 1csyA1 LYS 79 HB2 0.34 0.06 -0.19 -0.04 1.87 2.04 1csyA1 LYS 79 HB3 0.04 -0.05 0.08 -0.04 1.79 1.82 1csyA1 LYS 79 HG2 -0.48 0.01 0.14 -0.04 1.46 1.10 1csyA1 LYS 79 HG3 -0.13 0.10 0.13 -0.04 1.46 1.52 1csyA1 LYS 79 HD2 0.10 0.15 0.01 -0.04 1.69 1.91 1csyA1 LYS 79 HD3 0.20 -0.06 -0.01 -0.04 1.68 1.76 1csyA1 LYS 79 HE2 0.05 -0.01 0.02 -0.04 2.99 3.00 1csyA1 LYS 79 HE3 -0.09 -0.04 0.02 -0.04 2.99 2.84 1csyA1 LYS 80 H -0.56 0.26 0.17 -0.55 8.42 7.73 1csyA1 LYS 80 HA -0.10 0.04 0.79 -0.75 4.32 4.29 1csyA1 LYS 80 HB2 -0.15 0.00 -0.01 -0.04 1.87 1.67 1csyA1 LYS 80 HB3 -0.12 0.13 -0.13 -0.04 1.79 1.63 1csyA1 LYS 80 HG2 -0.27 -0.02 -0.02 -0.04 1.46 1.12 1csyA1 LYS 80 HG3 -0.37 -0.03 -0.07 -0.04 1.46 0.95 1csyA1 LYS 80 HD2 -0.14 0.01 -0.05 -0.04 1.69 1.47 1csyA1 LYS 80 HD3 -0.13 -0.03 -0.08 -0.04 1.68 1.40 1csyA1 LYS 80 HE2 -0.08 0.00 -0.07 -0.04 2.99 2.80 1csyA1 LYS 80 HE3 -0.09 0.06 -0.10 -0.04 2.99 2.83 1csyA1 PHE 81 H -0.00 0.65 0.22 -0.55 8.34 8.65 1csyA1 PHE 81 HA -0.09 0.14 0.67 -0.75 4.62 4.59 1csyA1 PHE 81 HB2 -0.13 0.13 -0.14 -0.04 3.15 2.97 1csyA1 PHE 81 HB3 -0.09 -0.28 0.12 -0.04 3.06 2.76 1csyA1 PHE 81 HD2 -0.18 -0.07 -0.24 -0.04 7.28 6.74 1csyA1 PHE 81 HE2 -0.39 0.01 -0.09 -0.04 7.38 6.87 1csyA1 PHE 81 HZ 0.24 0.03 -0.07 -0.04 7.32 7.48 1csyA1 ASP 82 H 0.18 0.09 0.21 -0.55 8.40 8.33 1csyA1 ASP 82 HA 0.03 0.17 0.70 -0.75 4.63 4.78 1csyA1 ASP 82 HB2 0.04 0.07 0.11 -0.04 2.71 2.88 1csyA1 ASP 82 HB3 0.06 -0.08 0.16 -0.04 2.70 2.80 1csyA1 THR 83 H 0.09 0.06 0.25 -0.55 8.28 8.13 1csyA1 THR 83 HA -0.01 0.32 0.76 -0.75 4.39 4.70 1csyA1 THR 83 HB 0.13 -0.03 0.14 -0.04 4.32 4.52 1csyA1 THR 83 HG23 0.08 0.06 -0.14 -0.04 1.22 1.17 1csyA1 LEU 84 H -0.08 0.29 0.12 -0.55 8.37 8.15 1csyA1 LEU 84 HA -0.19 0.12 0.32 -0.75 4.35 3.85 1csyA1 LEU 84 HB2 -0.06 -0.02 0.10 -0.04 1.64 1.61 1csyA1 LEU 84 HB3 -0.05 0.10 -0.03 -0.04 1.64 1.63 1csyA1 LEU 84 HG -0.23 0.00 -0.04 -0.04 1.64 1.33 1csyA1 LEU 84 HD13 0.12 0.03 -0.10 -0.04 0.93 0.94 1csyA1 LEU 84 HD23 -0.15 0.01 -0.08 -0.04 0.89 0.63 1csyA1 TRP 85 H 0.11 -0.09 -1.05 -0.55 7.97 6.39 1csyA1 TRP 85 HA -0.14 0.25 0.63 -0.75 4.62 4.61 1csyA1 TRP 85 HB2 -0.13 -0.09 0.02 -0.04 3.23 3.00 1csyA1 TRP 85 HB3 -0.09 0.08 -0.10 -0.04 3.23 3.07 1csyA1 TRP 85 HD1 -0.05 -0.01 0.07 -0.04 7.22 7.19 1csyA1 TRP 85 HE1 0.01 0.06 -0.01 -0.04 10.20 10.22 1csyA1 TRP 85 HE3 -0.30 -0.10 -0.03 -0.04 7.59 7.12 1csyA1 TRP 85 HZ2 -0.10 0.07 -0.02 -0.04 7.44 7.36 1csyA1 TRP 85 HZ3 -1.56 -0.02 -0.04 -0.04 7.13 5.46 1csyA1 TRP 85 HH2 -0.43 0.03 -0.03 -0.04 7.19 6.71 1csyA1 GLN 86 H 0.03 0.27 -0.01 -0.55 8.47 8.21 1csyA1 GLN 86 HA -0.02 0.26 0.82 -0.75 4.36 4.67 1csyA1 GLN 86 HB2 0.14 -0.16 0.27 -0.04 2.15 2.36 1csyA1 GLN 86 HB3 0.27 0.13 0.09 -0.04 2.02 2.47 1csyA1 GLN 86 HG2 0.09 -0.09 0.00 -0.04 2.40 2.37 1csyA1 GLN 86 HG3 0.10 0.02 0.09 -0.04 2.39 2.55 1csyA1 GLN 86 HE21 0.10 0.07 0.00 -0.04 6.97 7.10 1csyA1 GLN 86 HE22 0.09 0.00 0.03 -0.04 7.69 7.77 1csyA1 LEU 87 H -0.44 0.45 0.11 -0.55 8.37 7.94 1csyA1 LEU 87 HA -3.49 0.15 0.33 -0.75 4.35 0.59 1csyA1 LEU 87 HB2 -0.50 0.02 -0.12 -0.04 1.64 1.00 1csyA1 LEU 87 HB3 -0.49 -0.06 -0.09 -0.04 1.64 0.96 1csyA1 LEU 87 HG -1.02 0.02 -0.10 -0.04 1.64 0.50 1csyA1 LEU 87 HD13 -0.13 0.01 -0.30 -0.04 0.93 0.47 1csyA1 LEU 87 HD23 -0.67 0.02 -0.36 -0.04 0.89 -0.16 1csyA1 VAL 88 H -0.41 0.01 -0.82 -0.55 8.24 6.47 1csyA1 VAL 88 HA -0.43 0.14 0.43 -0.75 4.13 3.52 1csyA1 VAL 88 HB -0.29 0.05 0.14 -0.04 2.12 1.98 1csyA1 VAL 88 HG13 -0.49 0.00 -0.26 -0.04 0.97 0.18 1csyA1 VAL 88 HG23 -0.25 -0.09 -0.02 -0.04 0.95 0.55 1csyA1 GLU 89 H -0.22 0.26 -0.32 -0.55 8.60 7.78 1csyA1 GLU 89 HA -0.18 0.10 0.39 -0.75 4.29 3.85 1csyA1 GLU 89 HB2 0.02 -0.00 0.05 -0.04 2.09 2.11 1csyA1 GLU 89 HB3 0.07 0.06 0.19 -0.04 1.99 2.26 1csyA1 GLU 89 HG2 0.05 -0.00 0.19 -0.04 2.34 2.54 1csyA1 GLU 89 HG3 -0.15 -0.17 0.33 -0.04 2.34 2.30 1csyA1 HIS 90 H -0.35 0.57 -0.21 -0.55 8.41 7.87 1csyA1 HIS 90 HA -1.17 0.05 0.37 -0.75 4.63 3.12 1csyA1 HIS 90 HB2 -0.08 0.19 0.14 -0.04 3.26 3.46 1csyA1 HIS 90 HB3 -0.04 -0.01 0.01 -0.04 3.20 3.11 1csyA1 HIS 90 HD2 0.52 0.01 -0.13 -0.04 6.97 7.33 1csyA1 HIS 90 HE1 0.23 -0.00 -0.01 -0.04 7.75 7.93 1csyA1 TYR 91 H -0.16 0.30 -0.36 -0.55 8.29 7.51 1csyA1 TYR 91 HA -0.20 0.08 0.39 -0.75 4.56 4.08 1csyA1 TYR 91 HB2 -0.41 0.19 0.19 -0.04 3.06 2.99 1csyA1 TYR 91 HB3 -0.38 -0.06 0.01 -0.04 2.98 2.50 1csyA1 TYR 91 HD2 -0.09 -0.13 -0.10 -0.04 7.15 6.79 1csyA1 TYR 91 HE2 0.10 -0.08 -0.09 -0.04 6.85 6.75 1csyA1 SER 92 H -0.38 0.17 -0.91 -0.55 8.46 6.79 1csyA1 SER 92 HA -0.21 -0.08 0.31 -0.75 4.49 3.77 1csyA1 SER 92 HB2 -0.23 -0.04 0.27 -0.04 3.95 3.91 1csyA1 SER 92 HB3 0.03 0.01 0.00 -0.04 3.93 3.94 1csyA1 TYR 93 H -0.27 0.37 -0.89 -0.55 8.29 6.94 1csyA1 TYR 93 HA -0.06 0.06 0.69 -0.75 4.56 4.51 1csyA1 TYR 93 HB2 -0.24 -0.03 0.23 -0.04 3.06 2.98 1csyA1 TYR 93 HB3 -0.13 -0.13 0.03 -0.04 2.98 2.70 1csyA1 TYR 93 HD2 -0.25 -0.04 -0.18 -0.04 7.15 6.64 1csyA1 TYR 93 HE2 0.10 -0.09 -0.06 -0.04 6.85 6.77 1csyA1 LYS 94 H -0.08 0.28 0.15 -0.55 8.42 8.22 1csyA1 LYS 94 HA -0.09 0.20 0.86 -0.75 4.32 4.54 1csyA1 LYS 94 HB2 -0.14 -0.29 0.14 -0.04 1.87 1.54 1csyA1 LYS 94 HB3 -0.07 0.10 -0.03 -0.04 1.79 1.74 1csyA1 LYS 94 HG2 -0.13 0.10 -0.02 -0.04 1.46 1.37 1csyA1 LYS 94 HG3 -0.25 -0.01 -0.38 -0.04 1.46 0.78 1csyA1 LYS 94 HD2 -0.04 -0.01 -0.07 -0.04 1.69 1.52 1csyA1 LYS 94 HD3 -0.06 0.00 -0.03 -0.04 1.68 1.55 1csyA1 LYS 94 HE2 -0.06 0.02 -0.05 -0.04 2.99 2.86 1csyA1 LYS 94 HE3 -0.21 -0.00 -0.07 -0.04 2.99 2.67 1csyA1 ALA 95 H -0.19 0.14 0.12 -0.55 8.40 7.92 1csyA1 ALA 95 HA -0.39 0.28 0.50 -0.75 4.34 3.97 1csyA1 ALA 95 HB3 -0.19 0.01 -0.29 -0.04 1.41 0.89 1csyA1 ASP 96 H -0.26 0.09 -0.02 -0.55 8.40 7.66 1csyA1 ASP 96 HA -0.16 0.05 0.27 -0.75 4.63 4.03 1csyA1 ASP 96 HB2 -1.37 0.11 -0.76 -0.04 2.71 0.65 1csyA1 ASP 96 HB3 -0.26 0.02 -0.03 -0.04 2.70 2.39 1csyA1 GLY 97 H -0.30 -0.24 -1.30 -0.55 8.43 6.04 1csyA1 GLY 97 HA2 -0.10 0.04 0.21 -0.51 4.01 3.65 1csyA1 GLY 97 HA3 -0.10 0.19 0.41 -0.51 4.01 4.00 1csyA1 LEU 98 H -0.33 0.19 -0.20 -0.55 8.37 7.48 1csyA1 LEU 98 HA -0.51 0.05 0.22 -0.75 4.35 3.36 1csyA1 LEU 98 HB2 -0.20 -0.00 -0.14 -0.04 1.64 1.25 1csyA1 LEU 98 HB3 -0.12 -0.13 0.12 -0.04 1.64 1.47 1csyA1 LEU 98 HG -0.36 0.25 0.13 -0.04 1.64 1.62 1csyA1 LEU 98 HD13 -0.17 0.08 0.01 -0.04 0.93 0.81 1csyA1 LEU 98 HD23 -0.33 -0.03 -0.06 -0.04 0.89 0.43 1csyA1 LEU 99 H 0.04 0.08 0.08 -0.55 8.37 8.03 1csyA1 LEU 99 HA -0.08 0.18 0.61 -0.75 4.35 4.31 1csyA1 LEU 99 HB2 0.11 -0.05 0.08 -0.04 1.64 1.73 1csyA1 LEU 99 HB3 -0.06 0.04 -0.05 -0.04 1.64 1.53 1csyA1 LEU 99 HG -0.16 0.01 0.01 -0.04 1.64 1.46 1csyA1 LEU 99 HD13 -0.97 0.01 0.02 -0.04 0.93 -0.06 1csyA1 LEU 99 HD23 -0.02 0.01 0.02 -0.04 0.89 0.85 1csyA1 ARG 100 H -0.04 0.10 0.01 -0.55 8.46 7.97 1csyA1 ARG 100 HA -0.08 0.06 0.49 -0.75 4.34 4.06 1csyA1 ARG 100 HB2 -0.03 -0.05 -0.27 -0.04 1.90 1.51 1csyA1 ARG 100 HB3 0.03 0.14 -0.03 -0.04 1.80 1.89 1csyA1 ARG 100 HG2 0.04 0.28 0.16 -0.04 1.67 2.10 1csyA1 ARG 100 HG3 -0.01 -0.17 0.13 -0.04 1.67 1.59 1csyA1 ARG 100 HD2 -0.02 -0.11 0.13 -0.04 3.22 3.17 1csyA1 ARG 100 HD3 -0.02 0.07 0.10 -0.04 3.22 3.33 1csyA1 VAL 101 H -0.06 0.09 0.07 -0.55 8.24 7.79 1csyA1 VAL 101 HA -0.16 -0.01 -0.06 -0.75 4.13 3.14 1csyA1 VAL 101 HB -0.03 0.07 -0.10 -0.04 2.12 2.03 1csyA1 VAL 101 HG13 -0.06 0.21 -0.21 -0.04 0.97 0.86 1csyA1 VAL 101 HG23 -0.06 -0.09 0.12 -0.04 0.95 0.88 1csyA1 LEU 102 H -0.15 0.36 -0.04 -0.55 8.37 8.00 1csyA1 LEU 102 HA -0.02 0.16 0.81 -0.75 4.35 4.54 1csyA1 LEU 102 HB2 -0.41 0.14 -0.11 -0.04 1.64 1.22 1csyA1 LEU 102 HB3 -0.62 -0.08 -0.10 -0.04 1.64 0.80 1csyA1 LEU 102 HG -1.16 -0.07 -0.18 -0.04 1.64 0.19 1csyA1 LEU 102 HD13 -0.24 0.09 -0.38 -0.04 0.93 0.37 1csyA1 LEU 102 HD23 -1.31 -0.04 -0.25 -0.04 0.89 -0.75 1csyA1 THR 103 H 0.32 0.42 0.34 -0.55 8.28 8.81 1csyA1 THR 103 HA 0.19 0.21 0.74 -0.75 4.39 4.77 1csyA1 THR 103 HB 0.11 -0.05 -0.24 -0.04 4.32 4.11 1csyA1 THR 103 HG23 0.11 -0.05 -0.23 -0.04 1.22 1.00 1csyA1 VAL 104 H 0.36 0.61 0.35 -0.55 8.24 9.01 1csyA1 VAL 104 HA 0.17 0.28 1.04 -0.75 4.13 4.87 1csyA1 VAL 104 HB 0.12 -0.21 0.01 -0.04 2.12 2.00 1csyA1 VAL 104 HG13 0.00 0.08 0.01 -0.04 0.97 1.03 1csyA1 VAL 104 HG23 0.08 0.02 -0.30 -0.04 0.95 0.71 1csyA1 PRO 105 HA -0.06 0.19 0.80 -0.51 4.44 4.86 1csyA1 PRO 105 HB2 -0.33 0.06 -0.04 -0.04 2.28 1.94 1csyA1 PRO 105 HB3 -0.72 -0.09 0.19 -0.04 2.02 1.36 1csyA1 PRO 105 HG2 -0.38 0.09 0.10 -0.04 2.03 1.79 1csyA1 PRO 105 HG3 -1.02 0.02 0.11 -0.04 2.03 1.10 1csyA1 PRO 105 HD2 -0.10 0.11 0.30 -0.04 3.68 3.94 1csyA1 PRO 105 HD3 -0.10 0.21 0.22 -0.04 3.65 3.94 1csyA1 CYS 106 H -0.12 0.32 0.46 -0.55 8.50 8.61 1csyA1 CYS 106 HA -0.04 0.07 0.48 -0.75 4.58 4.33 1csyA1 CYS 106 HB2 -0.05 0.03 -0.18 -0.04 2.97 2.73 1csyA1 CYS 106 HB3 -0.07 -0.14 0.08 -0.04 2.97 2.79 1csyA1 GLN 107 H -0.12 -0.04 0.05 -0.55 8.47 7.81 1csyA1 GLN 107 HA -0.16 -0.07 0.29 -0.75 4.36 3.67 1csyA1 GLN 107 HB2 -0.29 -0.02 -0.07 -0.04 2.15 1.73 1csyA1 GLN 107 HB3 -0.32 0.06 -0.17 -0.04 2.02 1.55 1csyA1 GLN 107 HG2 -0.38 -0.12 0.10 -0.04 2.40 1.96 1csyA1 GLN 107 HG3 -1.73 0.12 0.12 -0.04 2.39 0.86 1csyA1 GLN 107 HE21 -0.08 -0.03 0.05 -0.04 6.97 6.86 1csyA1 GLN 107 HE22 0.00 0.06 0.03 -0.04 7.69 7.74 1csyA1 LYS 108 H -0.13 -0.01 0.14 -0.55 8.42 7.86 1csyA1 LYS 108 HA -0.06 0.19 0.49 -0.75 4.32 4.18 1csyA1 LYS 108 HB2 -0.03 -0.05 0.09 -0.04 1.87 1.84 1csyA1 LYS 108 HB3 -0.02 0.05 0.07 -0.04 1.79 1.85 1csyA1 LYS 108 HG2 -0.03 0.05 0.09 -0.04 1.46 1.53 1csyA1 LYS 108 HG3 -0.04 -0.02 0.03 -0.04 1.46 1.38 1csyA1 LYS 108 HD2 -0.01 0.00 0.02 -0.04 1.69 1.66 1csyA1 LYS 108 HD3 -0.01 -0.08 0.03 -0.04 1.68 1.58 1csyA1 LYS 108 HE2 -0.00 -0.06 0.03 -0.04 2.99 2.92 1csyA1 LYS 108 HE3 -0.00 0.06 0.03 -0.04 2.99 3.04 1csyA1 ILE 109 H -0.04 0.11 0.14 -0.55 8.25 7.92 1csyA1 ILE 109 HA -0.04 0.23 0.99 -0.75 4.18 4.61 1csyA1 ILE 109 HB -0.03 -0.17 0.18 -0.04 1.89 1.82 1csyA1 ILE 109 HG12 -0.06 -0.01 -0.06 -0.04 1.49 1.32 1csyA1 ILE 109 HG13 -0.06 0.01 -0.02 -0.04 1.21 1.10 1csyA1 ILE 109 HG23 -0.04 -0.00 -0.05 -0.04 0.93 0.80 1csyA1 ILE 109 HD13 -0.11 0.10 -0.28 -0.04 0.88 0.56 1csyA1 GLY 110 H -0.02 0.09 0.11 -0.55 8.43 8.07 1csyA1 GLY 110 HA2 -0.00 0.28 0.94 -0.51 4.01 4.72 1csyA1 GLY 110 HA3 -0.01 -0.03 0.31 -0.51 4.01 3.77 1csyA1 THR 111 H -0.00 0.08 0.09 -0.55 8.28 7.90 1csyA1 THR 111 HA -0.00 0.22 0.72 -0.75 4.39 4.58 1csyA1 THR 111 HB -0.00 -0.14 0.19 -0.04 4.32 4.32 1csyA1 THR 111 HG23 0.00 0.03 0.00 -0.04 1.22 1.21 1csyA1 GLN 112 H -0.00 0.08 0.06 -0.55 8.47 8.06 1csyA1 GLN 112 HA -0.00 0.28 0.61 -0.75 4.36 4.49 1csyA1 GLN 112 HB2 -0.00 -0.01 0.10 -0.04 2.15 2.20 1csyA1 GLN 112 HB3 -0.00 0.06 0.07 -0.04 2.02 2.10 1csyA1 GLN 112 HG2 -0.00 0.07 -0.07 -0.04 2.40 2.36 1csyA1 GLN 112 HG3 -0.00 -0.08 -0.04 -0.04 2.39 2.23 1csyA1 GLN 112 HE21 -0.00 -0.00 -0.02 -0.04 6.97 6.91 1csyA1 GLN 112 HE22 -0.00 0.02 -0.00 -0.04 7.69 7.66