============================================================================= 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 -7.238 -6.777 6.444 -99.200 -91.000 TRP 15 1.040 -0.858 -6.986 -3.817 -99.200 -91.000 TRP6 15 1.020 -1.288 -6.104 -5.988 -99.200 -91.000 PHE 16 1.000 -2.828 -6.828 4.018 -99.200 -91.000 HIS 17 0.900 4.433 -10.559 2.794 -99.200 -91.000 PHE 39 1.000 0.762 -1.417 -5.635 -99.200 -91.000 TYR 50 0.840 -5.071 -1.995 6.855 -99.200 -91.000 HIS 56 0.900 9.476 9.367 -8.496 -99.200 -91.000 HIS 62 0.900 7.854 3.615 3.518 -99.200 -91.000 TYR 63 0.840 2.468 8.414 -0.516 -99.200 -91.000 PHE 81 1.000 -9.167 4.765 -3.527 -99.200 -91.000 TRP 85 1.040 -8.808 -6.504 -3.897 -99.200 -91.000 TRP6 85 1.020 -9.575 -8.314 -2.549 -99.200 -91.000 HIS 90 0.900 -9.679 5.042 -8.745 -99.200 -91.000 TYR 91 0.840 -4.238 6.131 -4.832 -99.200 -91.000 TYR 93 0.840 -7.859 1.353 -11.880 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1csyA12 GLY 1 HA2 0.10 -0.04 0.14 -0.51 4.01 3.70 1csyA12 GLY 1 HA3 0.07 -0.03 0.10 -0.51 4.01 3.63 1csyA12 SER 2 H 0.12 0.16 -0.02 -0.55 8.46 8.17 1csyA12 SER 2 HA 0.09 0.05 0.40 -0.75 4.49 4.28 1csyA12 SER 2 HB2 0.28 -0.17 0.00 -0.04 3.95 4.02 1csyA12 SER 2 HB3 0.15 0.31 -0.09 -0.04 3.93 4.25 1csyA12 ARG 3 H 0.07 0.23 0.05 -0.55 8.46 8.26 1csyA12 ARG 3 HA 0.08 0.20 1.01 -0.75 4.34 4.88 1csyA12 ARG 3 HB2 0.04 0.01 -0.10 -0.04 1.90 1.82 1csyA12 ARG 3 HB3 0.03 0.00 0.13 -0.04 1.80 1.93 1csyA12 ARG 3 HG2 0.02 0.00 -0.04 -0.04 1.67 1.61 1csyA12 ARG 3 HG3 0.02 -0.02 -0.23 -0.04 1.67 1.40 1csyA12 ARG 3 HD2 0.01 -0.00 -0.05 -0.04 3.22 3.14 1csyA12 ARG 3 HD3 0.02 0.02 0.05 -0.04 3.22 3.26 1csyA12 ARG 4 H 0.09 0.29 0.08 -0.55 8.46 8.37 1csyA12 ARG 4 HA 0.04 0.20 0.88 -0.75 4.34 4.71 1csyA12 ARG 4 HB2 0.26 -0.08 -0.13 -0.04 1.90 1.91 1csyA12 ARG 4 HB3 0.12 0.02 -0.28 -0.04 1.80 1.62 1csyA12 ARG 4 HG2 -0.01 0.13 -0.11 -0.04 1.67 1.65 1csyA12 ARG 4 HG3 -0.03 -0.24 0.01 -0.04 1.67 1.36 1csyA12 ARG 4 HD2 0.02 0.28 -0.01 -0.04 3.22 3.47 1csyA12 ARG 4 HD3 0.02 -0.12 0.12 -0.04 3.22 3.19 1csyA12 ALA 5 H 0.03 0.16 0.06 -0.55 8.40 8.10 1csyA12 ALA 5 HA 0.01 0.11 0.46 -0.75 4.34 4.16 1csyA12 ALA 5 HB3 0.02 0.02 0.15 -0.04 1.41 1.55 1csyA12 SER 6 H 0.03 0.27 0.10 -0.55 8.46 8.31 1csyA12 SER 6 HA 0.03 0.09 0.42 -0.75 4.49 4.27 1csyA12 SER 6 HB2 0.01 0.02 -0.10 -0.04 3.95 3.84 1csyA12 SER 6 HB3 0.01 -0.08 0.06 -0.04 3.93 3.88 1csyA12 VAL 7 H 0.03 0.10 0.03 -0.55 8.24 7.86 1csyA12 VAL 7 HA 0.04 -0.07 0.35 -0.75 4.13 3.69 1csyA12 VAL 7 HB 0.02 -0.01 0.03 -0.04 2.12 2.12 1csyA12 VAL 7 HG13 0.03 0.01 -0.23 -0.04 0.97 0.73 1csyA12 VAL 7 HG23 0.03 0.02 -0.04 -0.04 0.95 0.92 1csyA12 GLY 8 H 0.07 -0.06 -0.02 -0.55 8.43 7.88 1csyA12 GLY 8 HA2 0.11 0.05 0.27 -0.51 4.01 3.92 1csyA12 GLY 8 HA3 0.10 0.34 0.98 -0.51 4.01 4.91 1csyA12 SER 9 H 0.08 0.04 0.04 -0.55 8.46 8.08 1csyA12 SER 9 HA -0.01 0.26 0.93 -0.75 4.49 4.92 1csyA12 SER 9 HB2 0.31 -0.13 0.08 -0.04 3.95 4.17 1csyA12 SER 9 HB3 0.59 0.04 -0.07 -0.04 3.93 4.46 1csyA12 HIS 10 H -0.49 0.31 -0.08 -0.55 8.41 7.60 1csyA12 HIS 10 HA -0.81 0.08 0.48 -0.75 4.63 3.63 1csyA12 HIS 10 HB2 -0.70 0.05 0.02 -0.04 3.26 2.59 1csyA12 HIS 10 HB3 -0.46 -0.06 -0.28 -0.04 3.20 2.37 1csyA12 HIS 10 HD2 -0.05 -0.13 -0.46 -0.04 6.97 6.29 1csyA12 HIS 10 HE1 0.19 0.00 -0.12 -0.04 7.75 7.78 1csyA12 GLU 11 H -0.67 -0.01 -0.05 -0.55 8.60 7.32 1csyA12 GLU 11 HA -0.50 0.15 0.51 -0.75 4.29 3.69 1csyA12 GLU 11 HB2 -0.28 -0.14 0.10 -0.04 2.09 1.73 1csyA12 GLU 11 HB3 -0.22 0.11 0.13 -0.04 1.99 1.97 1csyA12 GLU 11 HG2 -0.20 -0.03 0.02 -0.04 2.34 2.10 1csyA12 GLU 11 HG3 -0.08 -0.07 0.02 -0.04 2.34 2.17 1csyA12 LYS 12 H -0.60 -0.10 -0.01 -0.55 8.42 7.15 1csyA12 LYS 12 HA -0.08 0.06 0.25 -0.75 4.32 3.79 1csyA12 LYS 12 HB2 -0.35 0.12 -0.68 -0.04 1.87 0.92 1csyA12 LYS 12 HB3 0.31 -0.24 -0.01 -0.04 1.79 1.82 1csyA12 LYS 12 HG2 -0.89 -0.11 -0.23 -0.04 1.46 0.19 1csyA12 LYS 12 HG3 -0.60 0.02 -0.19 -0.04 1.46 0.65 1csyA12 LYS 12 HD2 0.51 0.03 0.00 -0.04 1.69 2.19 1csyA12 LYS 12 HD3 -0.46 -0.01 -0.03 -0.04 1.68 1.14 1csyA12 LYS 12 HE2 -1.34 0.01 -0.07 -0.04 2.99 1.55 1csyA12 LYS 12 HE3 0.19 0.06 -0.05 -0.04 2.99 3.15 1csyA12 MET 13 H 0.37 -0.12 0.06 -0.55 8.47 8.24 1csyA12 MET 13 HA 0.13 0.23 0.63 -0.75 4.52 4.76 1csyA12 MET 13 HB2 0.09 0.01 -0.32 -0.04 2.15 1.89 1csyA12 MET 13 HB3 0.07 -0.03 -0.02 -0.04 2.03 2.00 1csyA12 MET 13 HG2 0.04 0.15 0.16 -0.04 2.63 2.93 1csyA12 MET 13 HG3 0.04 -0.01 -0.01 -0.04 2.56 2.54 1csyA12 MET 13 HE3 -0.04 0.01 0.09 -0.04 2.10 2.12 1csyA12 PRO 14 HA 0.12 0.32 0.52 -0.51 4.44 4.89 1csyA12 PRO 14 HB2 -0.36 0.08 0.01 -0.04 2.28 1.96 1csyA12 PRO 14 HB3 -0.19 0.15 0.04 -0.04 2.02 1.98 1csyA12 PRO 14 HG2 -1.33 -0.06 0.17 -0.04 2.03 0.77 1csyA12 PRO 14 HG3 -0.42 0.15 0.09 -0.04 2.03 1.80 1csyA12 PRO 14 HD2 0.36 -0.20 0.22 -0.04 3.68 4.02 1csyA12 PRO 14 HD3 0.06 0.29 0.17 -0.04 3.65 4.12 1csyA12 TRP 15 H -0.22 0.19 0.13 -0.55 7.97 7.52 1csyA12 TRP 15 HA -0.13 0.01 0.51 -0.75 4.62 4.26 1csyA12 TRP 15 HB2 -0.21 -0.12 0.29 -0.04 3.23 3.15 1csyA12 TRP 15 HB3 -0.42 0.06 0.33 -0.04 3.23 3.16 1csyA12 TRP 15 HD1 0.01 -0.14 -0.04 -0.04 7.22 7.01 1csyA12 TRP 15 HE1 -0.05 0.00 0.01 -0.04 10.20 10.12 1csyA12 TRP 15 HE3 -1.03 0.04 -0.03 -0.04 7.59 6.52 1csyA12 TRP 15 HZ2 0.10 0.01 -0.02 -0.04 7.44 7.48 1csyA12 TRP 15 HZ3 0.30 0.08 -0.14 -0.04 7.13 7.34 1csyA12 TRP 15 HH2 0.16 0.05 -0.04 -0.04 7.19 7.31 1csyA12 PHE 16 H 0.49 -0.01 -1.65 -0.55 8.34 6.61 1csyA12 PHE 16 HA 0.13 0.37 0.84 -0.75 4.62 5.21 1csyA12 PHE 16 HB2 -0.01 -0.13 -0.36 -0.04 3.15 2.60 1csyA12 PHE 16 HB3 0.08 0.04 -0.14 -0.04 3.06 3.00 1csyA12 PHE 16 HD2 -0.04 0.01 -0.14 -0.04 7.28 7.07 1csyA12 PHE 16 HE2 0.07 -0.11 -0.11 -0.04 7.38 7.18 1csyA12 PHE 16 HZ 0.60 -0.10 -0.09 -0.04 7.32 7.68 1csyA12 HIS 17 H 0.02 0.32 -0.01 -0.55 8.41 8.18 1csyA12 HIS 17 HA -0.04 0.27 1.06 -0.75 4.63 5.17 1csyA12 HIS 17 HB2 -0.05 0.02 0.17 -0.04 3.26 3.37 1csyA12 HIS 17 HB3 -0.05 -0.28 0.09 -0.04 3.20 2.91 1csyA12 HIS 17 HD2 0.06 -0.05 -0.33 -0.04 6.97 6.61 1csyA12 HIS 17 HE1 -0.00 -0.01 -0.00 -0.04 7.75 7.69 1csyA12 GLY 18 H -0.13 0.30 0.07 -0.55 8.43 8.13 1csyA12 GLY 18 HA2 -0.19 0.09 0.56 -0.51 4.01 3.96 1csyA12 GLY 18 HA3 -0.07 0.03 0.31 -0.51 4.01 3.77 1csyA12 LYS 19 H -0.01 0.01 -0.91 -0.55 8.42 6.96 1csyA12 LYS 19 HA -0.01 0.26 0.95 -0.75 4.32 4.76 1csyA12 LYS 19 HB2 -0.01 -0.01 -0.10 -0.04 1.87 1.71 1csyA12 LYS 19 HB3 0.05 -0.09 0.03 -0.04 1.79 1.75 1csyA12 LYS 19 HG2 -0.00 0.06 0.02 -0.04 1.46 1.49 1csyA12 LYS 19 HG3 0.01 0.00 -0.04 -0.04 1.46 1.40 1csyA12 LYS 19 HD2 0.02 -0.06 -0.23 -0.04 1.69 1.38 1csyA12 LYS 19 HD3 0.00 0.03 -0.21 -0.04 1.68 1.45 1csyA12 LYS 19 HE2 0.00 -0.04 -0.06 -0.04 2.99 2.86 1csyA12 LYS 19 HE3 0.00 0.03 -0.02 -0.04 2.99 2.96 1csyA12 ILE 20 H 0.06 -0.02 0.01 -0.55 8.25 7.75 1csyA12 ILE 20 HA 0.01 -0.03 0.29 -0.75 4.18 3.70 1csyA12 ILE 20 HB 0.01 -0.09 -0.23 -0.04 1.89 1.54 1csyA12 ILE 20 HG12 0.08 -0.03 0.07 -0.04 1.49 1.57 1csyA12 ILE 20 HG13 0.02 0.15 0.05 -0.04 1.21 1.39 1csyA12 ILE 20 HG23 0.00 -0.00 -0.14 -0.04 0.93 0.75 1csyA12 ILE 20 HD13 -0.00 0.01 -0.05 -0.04 0.88 0.80 1csyA12 SER 21 H -0.00 -0.13 0.11 -0.55 8.46 7.89 1csyA12 SER 21 HA -0.02 0.40 0.78 -0.75 4.49 4.89 1csyA12 SER 21 HB2 -0.02 0.17 0.13 -0.04 3.95 4.19 1csyA12 SER 21 HB3 -0.02 -0.40 0.31 -0.04 3.93 3.78 1csyA12 ARG 22 H -0.03 -0.22 0.22 -0.55 8.46 7.89 1csyA12 ARG 22 HA 0.01 0.31 0.66 -0.75 4.34 4.57 1csyA12 ARG 22 HB2 -0.11 0.17 -0.16 -0.04 1.90 1.76 1csyA12 ARG 22 HB3 -0.13 -0.09 0.05 -0.04 1.80 1.59 1csyA12 ARG 22 HG2 -0.74 -0.04 -0.15 -0.04 1.67 0.71 1csyA12 ARG 22 HG3 -0.46 0.08 -0.04 -0.04 1.67 1.21 1csyA12 ARG 22 HD2 -0.59 0.04 -0.11 -0.04 3.22 2.52 1csyA12 ARG 22 HD3 -0.25 0.03 -0.07 -0.04 3.22 2.89 1csyA12 GLU 23 H -0.05 0.09 0.24 -0.55 8.60 8.34 1csyA12 GLU 23 HA 0.00 0.25 0.56 -0.75 4.29 4.35 1csyA12 GLU 23 HB2 -0.01 0.14 0.08 -0.04 2.09 2.25 1csyA12 GLU 23 HB3 -0.04 0.06 0.17 -0.04 1.99 2.14 1csyA12 GLU 23 HG2 -0.02 -0.24 0.16 -0.04 2.34 2.20 1csyA12 GLU 23 HG3 -0.01 0.07 -0.32 -0.04 2.34 2.05 1csyA12 GLU 24 H -0.01 -0.03 0.09 -0.55 8.60 8.11 1csyA12 GLU 24 HA 0.00 0.19 0.37 -0.75 4.29 4.10 1csyA12 GLU 24 HB2 0.00 -0.16 0.08 -0.04 2.09 1.97 1csyA12 GLU 24 HB3 0.00 0.18 0.08 -0.04 1.99 2.21 1csyA12 GLU 24 HG2 -0.01 -0.21 0.23 -0.04 2.34 2.31 1csyA12 GLU 24 HG3 -0.01 0.17 0.12 -0.04 2.34 2.58 1csyA12 SER 25 H 0.03 -0.02 -0.76 -0.55 8.46 7.16 1csyA12 SER 25 HA -0.00 0.13 0.48 -0.75 4.49 4.35 1csyA12 SER 25 HB2 0.10 0.17 -0.16 -0.04 3.95 4.02 1csyA12 SER 25 HB3 0.02 0.04 -0.04 -0.04 3.93 3.91 1csyA12 GLU 26 H 0.08 0.12 -0.44 -0.55 8.60 7.80 1csyA12 GLU 26 HA 0.06 0.12 0.59 -0.75 4.29 4.31 1csyA12 GLU 26 HB2 0.30 0.03 0.04 -0.04 2.09 2.42 1csyA12 GLU 26 HB3 0.13 -0.00 0.31 -0.04 1.99 2.39 1csyA12 GLU 26 HG2 0.05 0.04 -0.34 -0.04 2.34 2.05 1csyA12 GLU 26 HG3 0.07 -0.03 -0.01 -0.04 2.34 2.33 1csyA12 GLN 27 H 0.02 0.37 -0.24 -0.55 8.47 8.08 1csyA12 GLN 27 HA 0.01 0.17 0.64 -0.75 4.36 4.42 1csyA12 GLN 27 HB2 -0.00 0.02 0.01 -0.04 2.15 2.14 1csyA12 GLN 27 HB3 0.01 -0.02 0.03 -0.04 2.02 1.99 1csyA12 GLN 27 HG2 0.01 -0.05 0.24 -0.04 2.40 2.56 1csyA12 GLN 27 HG3 -0.00 0.10 0.00 -0.04 2.39 2.45 1csyA12 GLN 27 HE21 0.00 -0.02 -0.16 -0.04 6.97 6.74 1csyA12 GLN 27 HE22 -0.00 0.01 -0.05 -0.04 7.69 7.61 1csyA12 ILE 28 H -0.00 0.15 -0.36 -0.55 8.25 7.49 1csyA12 ILE 28 HA -0.02 0.11 0.46 -0.75 4.18 3.97 1csyA12 ILE 28 HB -0.02 0.00 0.14 -0.04 1.89 1.97 1csyA12 ILE 28 HG12 -0.07 -0.01 0.01 -0.04 1.49 1.38 1csyA12 ILE 28 HG13 -0.03 0.00 0.04 -0.04 1.21 1.18 1csyA12 ILE 28 HG23 -0.07 0.01 -0.36 -0.04 0.93 0.47 1csyA12 ILE 28 HD13 -0.06 -0.00 -0.03 -0.04 0.88 0.75 1csyA12 VAL 29 H -0.00 0.29 -0.40 -0.55 8.24 7.57 1csyA12 VAL 29 HA -0.01 0.16 0.38 -0.75 4.13 3.91 1csyA12 VAL 29 HB 0.01 -0.01 0.10 -0.04 2.12 2.18 1csyA12 VAL 29 HG13 0.00 -0.03 -0.24 -0.04 0.97 0.66 1csyA12 VAL 29 HG23 -0.01 -0.04 -0.08 -0.04 0.95 0.78 1csyA12 LEU 30 H 0.00 -0.04 -1.12 -0.55 8.37 6.66 1csyA12 LEU 30 HA 0.00 -0.02 0.26 -0.75 4.35 3.83 1csyA12 LEU 30 HB2 0.00 -0.09 0.08 -0.04 1.64 1.59 1csyA12 LEU 30 HB3 0.00 -0.11 0.23 -0.04 1.64 1.72 1csyA12 LEU 30 HG -0.01 0.08 -0.19 -0.04 1.64 1.49 1csyA12 LEU 30 HD13 -0.00 -0.03 -0.16 -0.04 0.93 0.69 1csyA12 LEU 30 HD23 -0.00 -0.14 0.06 -0.04 0.89 0.76 1csyA12 ILE 31 H -0.01 0.18 -0.56 -0.55 8.25 7.30 1csyA12 ILE 31 HA -0.01 -0.02 0.39 -0.75 4.18 3.78 1csyA12 ILE 31 HB -0.03 -0.01 0.14 -0.04 1.89 1.95 1csyA12 ILE 31 HG12 -0.02 0.13 0.36 -0.04 1.49 1.92 1csyA12 ILE 31 HG13 -0.03 -0.14 0.19 -0.04 1.21 1.19 1csyA12 ILE 31 HG23 -0.02 -0.04 -0.02 -0.04 0.93 0.81 1csyA12 ILE 31 HD13 -0.02 -0.05 -0.02 -0.04 0.88 0.75 1csyA12 GLY 32 H -0.02 0.52 0.05 -0.55 8.43 8.43 1csyA12 GLY 32 HA2 -0.02 0.13 0.79 -0.51 4.01 4.40 1csyA12 GLY 32 HA3 -0.03 0.06 0.25 -0.51 4.01 3.78 1csyA12 SER 33 H -0.00 0.24 0.14 -0.55 8.46 8.29 1csyA12 SER 33 HA 0.03 -0.03 0.26 -0.75 4.49 3.99 1csyA12 SER 33 HB2 0.02 0.15 0.46 -0.04 3.95 4.54 1csyA12 SER 33 HB3 0.01 0.30 -0.04 -0.04 3.93 4.16 1csyA12 LYS 34 H 0.02 0.15 -0.03 -0.55 8.42 8.01 1csyA12 LYS 34 HA -0.00 0.08 0.31 -0.75 4.32 3.95 1csyA12 LYS 34 HB2 0.00 0.06 -0.51 -0.04 1.87 1.38 1csyA12 LYS 34 HB3 0.01 0.08 0.43 -0.04 1.79 2.27 1csyA12 LYS 34 HG2 -0.00 0.01 -0.02 -0.04 1.46 1.41 1csyA12 LYS 34 HG3 -0.01 -0.03 -0.02 -0.04 1.46 1.37 1csyA12 LYS 34 HD2 -0.01 -0.03 -0.05 -0.04 1.69 1.56 1csyA12 LYS 34 HD3 -0.00 0.08 -0.07 -0.04 1.68 1.64 1csyA12 LYS 34 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.92 1csyA12 LYS 34 HE3 -0.01 -0.00 0.01 -0.04 2.99 2.94 1csyA12 THR 35 H 0.02 0.74 -0.61 -0.55 8.28 7.88 1csyA12 THR 35 HA 0.02 0.09 0.27 -0.75 4.39 4.02 1csyA12 THR 35 HB 0.04 -0.01 -0.20 -0.04 4.32 4.12 1csyA12 THR 35 HG23 0.02 0.01 0.04 -0.04 1.22 1.25 1csyA12 ASN 36 H 0.04 -0.19 -1.58 -0.55 8.53 6.25 1csyA12 ASN 36 HA 0.09 -0.14 0.40 -0.75 4.76 4.36 1csyA12 ASN 36 HB2 0.04 -0.01 0.00 -0.04 2.88 2.87 1csyA12 ASN 36 HB3 0.06 0.23 -0.06 -0.04 2.79 2.98 1csyA12 ASN 36 HD21 0.10 0.02 -0.01 -0.04 7.03 7.10 1csyA12 ASN 36 HD22 0.21 -0.01 -0.04 -0.04 7.74 7.86 1csyA12 GLY 37 H 0.12 0.09 0.19 -0.55 8.43 8.27 1csyA12 GLY 37 HA2 0.11 0.47 0.25 -0.51 4.01 4.33 1csyA12 GLY 37 HA3 0.11 0.24 0.57 -0.51 4.01 4.42 1csyA12 LYS 38 H 0.12 -0.14 0.11 -0.55 8.42 7.95 1csyA12 LYS 38 HA 0.20 0.22 0.63 -0.75 4.32 4.60 1csyA12 LYS 38 HB2 0.07 -0.15 0.07 -0.04 1.87 1.81 1csyA12 LYS 38 HB3 0.07 -0.05 0.04 -0.04 1.79 1.81 1csyA12 LYS 38 HG2 0.00 0.09 -0.28 -0.04 1.46 1.23 1csyA12 LYS 38 HG3 0.01 0.05 -0.29 -0.04 1.46 1.19 1csyA12 LYS 38 HD2 -0.00 0.03 -0.22 -0.04 1.69 1.45 1csyA12 LYS 38 HD3 0.02 -0.14 -0.10 -0.04 1.68 1.41 1csyA12 LYS 38 HE2 -0.02 -0.07 -0.03 -0.04 2.99 2.82 1csyA12 LYS 38 HE3 -0.02 -0.09 -0.39 -0.04 2.99 2.45 1csyA12 PHE 39 H 0.06 0.77 0.46 -0.55 8.34 9.08 1csyA12 PHE 39 HA 0.07 0.05 0.88 -0.75 4.62 4.86 1csyA12 PHE 39 HB2 0.10 0.12 0.12 -0.04 3.15 3.45 1csyA12 PHE 39 HB3 0.10 0.08 -0.35 -0.04 3.06 2.86 1csyA12 PHE 39 HD2 0.11 0.01 -0.08 -0.04 7.28 7.29 1csyA12 PHE 39 HE2 0.04 -0.02 -0.22 -0.04 7.38 7.14 1csyA12 PHE 39 HZ -0.11 -0.00 -0.16 -0.04 7.32 7.00 1csyA12 LEU 40 H 0.20 0.92 0.41 -0.55 8.37 9.35 1csyA12 LEU 40 HA 0.01 0.02 0.97 -0.75 4.35 4.59 1csyA12 LEU 40 HB2 0.02 0.07 0.17 -0.04 1.64 1.85 1csyA12 LEU 40 HB3 -0.02 -0.17 -0.06 -0.04 1.64 1.35 1csyA12 LEU 40 HG 0.05 0.02 0.12 -0.04 1.64 1.79 1csyA12 LEU 40 HD13 0.05 0.05 -0.31 -0.04 0.93 0.68 1csyA12 LEU 40 HD23 -0.01 -0.02 -0.05 -0.04 0.89 0.77 1csyA12 ILE 41 H 0.13 0.41 0.40 -0.55 8.25 8.64 1csyA12 ILE 41 HA 0.12 0.15 1.03 -0.75 4.18 4.73 1csyA12 ILE 41 HB 0.07 -0.06 0.06 -0.04 1.89 1.92 1csyA12 ILE 41 HG12 0.02 -0.10 -0.08 -0.04 1.49 1.29 1csyA12 ILE 41 HG13 0.16 0.05 -0.21 -0.04 1.21 1.17 1csyA12 ILE 41 HG23 0.13 -0.04 0.03 -0.04 0.93 1.01 1csyA12 ILE 41 HD13 0.10 0.04 -0.14 -0.04 0.88 0.83 1csyA12 ARG 42 H 0.09 0.28 0.30 -0.55 8.46 8.58 1csyA12 ARG 42 HA -0.21 0.12 0.76 -0.75 4.34 4.25 1csyA12 ARG 42 HB2 -0.04 0.17 0.07 -0.04 1.90 2.06 1csyA12 ARG 42 HB3 -0.01 -0.03 -0.13 -0.04 1.80 1.59 1csyA12 ARG 42 HG2 0.08 0.03 0.04 -0.04 1.67 1.78 1csyA12 ARG 42 HG3 0.06 -0.10 0.21 -0.04 1.67 1.80 1csyA12 ARG 42 HD2 0.01 0.18 0.04 -0.04 3.22 3.41 1csyA12 ARG 42 HD3 0.06 -0.10 -0.00 -0.04 3.22 3.14 1csyA12 ALA 43 H -0.18 0.20 0.02 -0.55 8.40 7.90 1csyA12 ALA 43 HA -0.19 0.17 0.93 -0.75 4.34 4.49 1csyA12 ALA 43 HB3 -0.13 0.00 0.00 -0.04 1.41 1.24 1csyA12 ARG 44 H -0.23 -0.05 0.05 -0.55 8.46 7.68 1csyA12 ARG 44 HA -0.09 0.23 0.70 -0.75 4.34 4.43 1csyA12 ARG 44 HB2 -0.09 -0.01 -0.01 -0.04 1.90 1.76 1csyA12 ARG 44 HB3 -0.10 0.14 -0.04 -0.04 1.80 1.76 1csyA12 ARG 44 HG2 -0.26 0.17 -0.08 -0.04 1.67 1.46 1csyA12 ARG 44 HG3 -0.18 -0.10 0.02 -0.04 1.67 1.37 1csyA12 ARG 44 HD2 -0.10 0.12 0.05 -0.04 3.22 3.25 1csyA12 ARG 44 HD3 -0.13 -0.28 0.10 -0.04 3.22 2.86 1csyA12 ASP 45 H -0.16 0.02 -0.04 -0.55 8.40 7.67 1csyA12 ASP 45 HA -0.04 0.06 0.45 -0.75 4.63 4.35 1csyA12 ASP 45 HB2 -0.04 0.28 -0.09 -0.04 2.71 2.81 1csyA12 ASP 45 HB3 -0.05 -0.04 -0.05 -0.04 2.70 2.52 1csyA12 ASN 46 H 0.01 0.16 0.09 -0.55 8.53 8.25 1csyA12 ASN 46 HA 0.09 0.05 0.34 -0.75 4.76 4.49 1csyA12 ASN 46 HB2 0.02 0.01 -0.10 -0.04 2.88 2.77 1csyA12 ASN 46 HB3 -0.00 0.22 0.11 -0.04 2.79 3.08 1csyA12 ASN 46 HD21 0.03 0.02 0.02 -0.04 7.03 7.06 1csyA12 ASN 46 HD22 0.04 0.02 0.04 -0.04 7.74 7.80 1csyA12 ASN 47 H 0.01 0.14 0.21 -0.55 8.53 8.34 1csyA12 ASN 47 HA -0.08 0.07 0.82 -0.75 4.76 4.82 1csyA12 ASN 47 HB2 0.02 0.05 0.04 -0.04 2.88 2.95 1csyA12 ASN 47 HB3 0.05 -0.02 0.07 -0.04 2.79 2.85 1csyA12 ASN 47 HD21 0.01 0.02 -0.03 -0.04 7.03 6.99 1csyA12 ASN 47 HD22 0.01 -0.01 0.07 -0.04 7.74 7.77 1csyA12 GLY 48 H -0.31 0.12 -0.02 -0.55 8.43 7.68 1csyA12 GLY 48 HA2 -0.08 0.14 0.57 -0.51 4.01 4.13 1csyA12 GLY 48 HA3 -0.17 0.00 0.31 -0.51 4.01 3.65 1csyA12 SER 49 H -0.22 0.18 0.10 -0.55 8.46 7.97 1csyA12 SER 49 HA -0.04 0.22 1.13 -0.75 4.49 5.04 1csyA12 SER 49 HB2 -0.06 -0.04 0.14 -0.04 3.95 3.95 1csyA12 SER 49 HB3 -0.01 0.12 0.14 -0.04 3.93 4.14 1csyA12 TYR 50 H 0.23 0.17 0.17 -0.55 8.29 8.32 1csyA12 TYR 50 HA -0.01 0.25 0.96 -0.75 4.56 5.01 1csyA12 TYR 50 HB2 0.01 -0.10 -0.01 -0.04 3.06 2.93 1csyA12 TYR 50 HB3 0.03 0.08 0.12 -0.04 2.98 3.17 1csyA12 TYR 50 HD2 0.03 0.06 -0.21 -0.04 7.15 6.99 1csyA12 TYR 50 HE2 0.08 0.08 -0.10 -0.04 6.85 6.87 1csyA12 ALA 51 H 0.18 0.56 0.31 -0.55 8.40 8.91 1csyA12 ALA 51 HA 0.13 0.02 0.70 -0.75 4.34 4.44 1csyA12 ALA 51 HB3 0.09 -0.01 -0.08 -0.04 1.41 1.36 1csyA12 LEU 52 H 0.15 0.26 0.06 -0.55 8.37 8.30 1csyA12 LEU 52 HA 0.14 0.04 0.72 -0.75 4.35 4.49 1csyA12 LEU 52 HB2 0.01 -0.04 0.01 -0.04 1.64 1.57 1csyA12 LEU 52 HB3 0.11 0.02 0.12 -0.04 1.64 1.85 1csyA12 LEU 52 HG 0.35 -0.06 -0.37 -0.04 1.64 1.52 1csyA12 LEU 52 HD13 0.14 0.03 -0.19 -0.04 0.93 0.87 1csyA12 LEU 52 HD23 0.03 0.00 -0.08 -0.04 0.89 0.80 1csyA12 CYS 53 H 0.17 0.43 0.37 -0.55 8.50 8.92 1csyA12 CYS 53 HA 0.02 0.06 1.00 -0.75 4.58 4.90 1csyA12 CYS 53 HB2 0.04 0.07 0.22 -0.04 2.97 3.26 1csyA12 CYS 53 HB3 -0.30 0.24 0.25 -0.04 2.97 3.13 1csyA12 LEU 54 H -0.07 0.31 0.20 -0.55 8.37 8.27 1csyA12 LEU 54 HA 0.12 0.05 0.64 -0.75 4.35 4.41 1csyA12 LEU 54 HB2 0.19 0.25 0.17 -0.04 1.64 2.20 1csyA12 LEU 54 HB3 0.29 0.01 0.02 -0.04 1.64 1.91 1csyA12 LEU 54 HG 0.15 0.14 -0.14 -0.04 1.64 1.76 1csyA12 LEU 54 HD13 0.32 -0.02 -0.35 -0.04 0.93 0.83 1csyA12 LEU 54 HD23 0.15 -0.06 -0.25 -0.04 0.89 0.69 1csyA12 LEU 55 H 0.10 0.54 0.25 -0.55 8.37 8.72 1csyA12 LEU 55 HA 0.04 0.24 1.06 -0.75 4.35 4.93 1csyA12 LEU 55 HB2 0.02 0.09 -0.09 -0.04 1.64 1.62 1csyA12 LEU 55 HB3 0.05 -0.08 0.10 -0.04 1.64 1.66 1csyA12 LEU 55 HG 0.03 -0.25 -0.34 -0.04 1.64 1.05 1csyA12 LEU 55 HD13 0.01 0.03 -0.34 -0.04 0.93 0.58 1csyA12 LEU 55 HD23 0.01 0.06 -0.17 -0.04 0.89 0.75 1csyA12 HIS 56 H 0.12 0.57 0.01 -0.55 8.41 8.56 1csyA12 HIS 56 HA 0.03 0.20 1.02 -0.75 4.63 5.12 1csyA12 HIS 56 HB2 0.04 -0.01 -0.02 -0.04 3.26 3.24 1csyA12 HIS 56 HB3 0.03 0.09 0.25 -0.04 3.20 3.52 1csyA12 HIS 56 HD2 0.03 -0.01 -0.05 -0.04 6.97 6.89 1csyA12 HIS 56 HE1 0.02 0.01 -0.04 -0.04 7.75 7.70 1csyA12 GLU 57 H 0.00 0.19 0.02 -0.55 8.60 8.26 1csyA12 GLU 57 HA -0.07 0.19 0.38 -0.75 4.29 4.04 1csyA12 GLU 57 HB2 -0.39 0.21 -0.11 -0.04 2.09 1.76 1csyA12 GLU 57 HB3 -0.16 0.03 0.16 -0.04 1.99 1.98 1csyA12 GLU 57 HG2 -0.11 0.08 0.02 -0.04 2.34 2.29 1csyA12 GLU 57 HG3 -0.66 -0.07 -0.27 -0.04 2.34 1.30 1csyA12 GLY 58 H -0.02 -0.24 -1.06 -0.55 8.43 6.56 1csyA12 GLY 58 HA2 -0.01 0.03 0.18 -0.51 4.01 3.70 1csyA12 GLY 58 HA3 -0.03 0.29 0.87 -0.51 4.01 4.63 1csyA12 LYS 59 H 0.00 0.08 -0.12 -0.55 8.42 7.83 1csyA12 LYS 59 HA 0.02 0.23 1.08 -0.75 4.32 4.89 1csyA12 LYS 59 HB2 0.10 -0.03 0.27 -0.04 1.87 2.16 1csyA12 LYS 59 HB3 0.05 0.05 0.09 -0.04 1.79 1.94 1csyA12 LYS 59 HG2 0.02 0.01 -0.04 -0.04 1.46 1.41 1csyA12 LYS 59 HG3 -0.01 -0.07 -0.38 -0.04 1.46 0.96 1csyA12 LYS 59 HD2 -0.03 0.16 0.05 -0.04 1.69 1.83 1csyA12 LYS 59 HD3 0.10 -0.04 0.02 -0.04 1.68 1.72 1csyA12 LYS 59 HE2 0.00 -0.02 -0.02 -0.04 2.99 2.91 1csyA12 LYS 59 HE3 0.01 -0.02 -0.03 -0.04 2.99 2.91 1csyA12 VAL 60 H 0.02 0.26 -0.01 -0.55 8.24 7.96 1csyA12 VAL 60 HA -0.03 -0.01 0.55 -0.75 4.13 3.89 1csyA12 VAL 60 HB 0.01 0.04 0.06 -0.04 2.12 2.19 1csyA12 VAL 60 HG13 0.12 -0.01 -0.12 -0.04 0.97 0.92 1csyA12 VAL 60 HG23 -0.11 0.01 -0.03 -0.04 0.95 0.78 1csyA12 LEU 61 H -0.19 0.61 0.48 -0.55 8.37 8.72 1csyA12 LEU 61 HA -0.12 0.21 1.03 -0.75 4.35 4.72 1csyA12 LEU 61 HB2 -0.16 -0.07 0.09 -0.04 1.64 1.45 1csyA12 LEU 61 HB3 -0.41 -0.05 0.13 -0.04 1.64 1.28 1csyA12 LEU 61 HG 0.00 0.11 0.02 -0.04 1.64 1.73 1csyA12 LEU 61 HD13 0.09 -0.03 -0.01 -0.04 0.93 0.94 1csyA12 LEU 61 HD23 -0.01 0.01 -0.28 -0.04 0.89 0.57 1csyA12 HIS 62 H -0.32 0.24 0.19 -0.55 8.41 7.98 1csyA12 HIS 62 HA -0.08 0.11 0.72 -0.75 4.63 4.63 1csyA12 HIS 62 HB2 -0.09 -0.03 -0.01 -0.04 3.26 3.09 1csyA12 HIS 62 HB3 -0.04 0.05 -0.06 -0.04 3.20 3.11 1csyA12 HIS 62 HD2 -0.07 0.02 -0.28 -0.04 6.97 6.60 1csyA12 HIS 62 HE1 -0.01 0.11 -0.06 -0.04 7.75 7.76 1csyA12 TYR 63 H 0.14 0.64 0.11 -0.55 8.29 8.63 1csyA12 TYR 63 HA 0.08 0.14 1.10 -0.75 4.56 5.13 1csyA12 TYR 63 HB2 0.07 0.06 0.22 -0.04 3.06 3.37 1csyA12 TYR 63 HB3 0.07 -0.03 0.13 -0.04 2.98 3.11 1csyA12 TYR 63 HD2 0.06 0.06 -0.01 -0.04 7.15 7.22 1csyA12 TYR 63 HE2 0.03 -0.00 -0.05 -0.04 6.85 6.78 1csyA12 ARG 64 H 0.19 0.08 0.18 -0.55 8.46 8.36 1csyA12 ARG 64 HA 0.10 0.24 0.72 -0.75 4.34 4.65 1csyA12 ARG 64 HB2 0.09 -0.05 0.15 -0.04 1.90 2.05 1csyA12 ARG 64 HB3 0.07 -0.01 0.10 -0.04 1.80 1.92 1csyA12 ARG 64 HG2 0.04 0.11 0.05 -0.04 1.67 1.83 1csyA12 ARG 64 HG3 0.05 -0.01 -0.01 -0.04 1.67 1.65 1csyA12 ARG 64 HD2 0.03 0.00 0.02 -0.04 3.22 3.23 1csyA12 ARG 64 HD3 0.02 0.02 -0.00 -0.04 3.22 3.22 1csyA12 ILE 65 H 0.08 0.32 0.23 -0.55 8.25 8.34 1csyA12 ILE 65 HA 0.07 -0.01 0.54 -0.75 4.18 4.02 1csyA12 ILE 65 HB 0.14 0.11 -0.61 -0.04 1.89 1.49 1csyA12 ILE 65 HG12 -0.00 -0.08 -0.16 -0.04 1.49 1.20 1csyA12 ILE 65 HG13 0.03 -0.08 -0.04 -0.04 1.21 1.08 1csyA12 ILE 65 HG23 0.15 -0.05 -0.12 -0.04 0.93 0.87 1csyA12 ILE 65 HD13 0.07 0.00 -0.23 -0.04 0.88 0.68 1csyA12 ASP 66 H 0.06 0.37 -0.07 -0.55 8.40 8.20 1csyA12 ASP 66 HA 0.05 0.25 1.05 -0.75 4.63 5.23 1csyA12 ASP 66 HB2 0.04 -0.05 0.09 -0.04 2.71 2.74 1csyA12 ASP 66 HB3 0.03 0.29 0.28 -0.04 2.70 3.26 1csyA12 LYS 67 H 0.03 0.20 0.10 -0.55 8.42 8.20 1csyA12 LYS 67 HA 0.03 -0.08 0.02 -0.75 4.32 3.54 1csyA12 LYS 67 HB2 0.03 -0.18 -0.08 -0.04 1.87 1.60 1csyA12 LYS 67 HB3 0.05 0.32 -0.06 -0.04 1.79 2.06 1csyA12 LYS 67 HG2 0.02 0.04 -0.06 -0.04 1.46 1.43 1csyA12 LYS 67 HG3 0.02 -0.53 0.09 -0.04 1.46 1.00 1csyA12 LYS 67 HD2 0.04 0.22 -0.05 -0.04 1.69 1.86 1csyA12 LYS 67 HD3 0.02 0.06 -0.04 -0.04 1.68 1.68 1csyA12 LYS 67 HE2 0.02 -0.24 0.03 -0.04 2.99 2.76 1csyA12 LYS 67 HE3 0.03 0.07 -0.03 -0.04 2.99 3.01 1csyA12 ASP 68 H 0.02 -0.02 -0.00 -0.55 8.40 7.84 1csyA12 ASP 68 HA 0.00 0.26 0.61 -0.75 4.63 4.75 1csyA12 ASP 68 HB2 -0.01 0.01 -0.32 -0.04 2.71 2.36 1csyA12 ASP 68 HB3 -0.00 -0.02 0.10 -0.04 2.70 2.73 1csyA12 LYS 69 H 0.01 0.14 0.00 -0.55 8.42 8.02 1csyA12 LYS 69 HA 0.01 0.05 0.30 -0.75 4.32 3.92 1csyA12 LYS 69 HB2 0.00 0.13 -0.13 -0.04 1.87 1.84 1csyA12 LYS 69 HB3 0.01 0.05 0.18 -0.04 1.79 1.98 1csyA12 LYS 69 HG2 0.01 -0.01 -0.13 -0.04 1.46 1.28 1csyA12 LYS 69 HG3 0.00 0.06 -0.02 -0.04 1.46 1.46 1csyA12 LYS 69 HD2 0.01 0.06 0.04 -0.04 1.69 1.75 1csyA12 LYS 69 HD3 0.01 -0.15 0.07 -0.04 1.68 1.57 1csyA12 LYS 69 HE2 0.01 0.02 -0.01 -0.04 2.99 2.97 1csyA12 LYS 69 HE3 0.01 -0.00 -0.04 -0.04 2.99 2.92 1csyA12 THR 70 H 0.01 -0.39 -0.64 -0.55 8.28 6.71 1csyA12 THR 70 HA 0.01 0.30 0.94 -0.75 4.39 4.88 1csyA12 THR 70 HB 0.01 -0.17 -0.02 -0.04 4.32 4.10 1csyA12 THR 70 HG23 0.01 -0.02 -0.13 -0.04 1.22 1.03 1csyA12 GLY 71 H 0.02 -0.26 0.06 -0.55 8.43 7.71 1csyA12 GLY 71 HA2 0.03 0.07 0.31 -0.51 4.01 3.91 1csyA12 GLY 71 HA3 0.03 0.28 0.91 -0.51 4.01 4.72 1csyA12 LYS 72 H 0.02 -0.07 0.01 -0.55 8.42 7.83 1csyA12 LYS 72 HA 0.03 0.21 0.64 -0.75 4.32 4.44 1csyA12 LYS 72 HB2 0.02 -0.01 0.21 -0.04 1.87 2.04 1csyA12 LYS 72 HB3 0.03 0.08 0.57 -0.04 1.79 2.43 1csyA12 LYS 72 HG2 0.01 -0.10 0.04 -0.04 1.46 1.37 1csyA12 LYS 72 HG3 0.01 0.01 0.11 -0.04 1.46 1.55 1csyA12 LYS 72 HD2 0.03 -0.02 0.15 -0.04 1.69 1.81 1csyA12 LYS 72 HD3 0.03 -0.06 -0.15 -0.04 1.68 1.46 1csyA12 LYS 72 HE2 0.01 0.02 0.01 -0.04 2.99 2.99 1csyA12 LYS 72 HE3 0.02 -0.08 0.00 -0.04 2.99 2.89 1csyA12 LEU 73 H 0.04 0.35 0.08 -0.55 8.37 8.29 1csyA12 LEU 73 HA 0.05 0.40 1.27 -0.75 4.35 5.31 1csyA12 LEU 73 HB2 0.01 -0.20 -0.23 -0.04 1.64 1.17 1csyA12 LEU 73 HB3 0.03 0.07 0.03 -0.04 1.64 1.73 1csyA12 LEU 73 HG -0.01 -0.11 -0.60 -0.04 1.64 0.88 1csyA12 LEU 73 HD13 -0.24 -0.07 -0.14 -0.04 0.93 0.44 1csyA12 LEU 73 HD23 0.12 0.07 -0.02 -0.04 0.89 1.03 1csyA12 SER 74 H 0.05 0.50 -0.48 -0.55 8.46 7.99 1csyA12 SER 74 HA 0.06 -0.11 0.38 -0.75 4.49 4.07 1csyA12 SER 74 HB2 -0.02 0.29 0.19 -0.04 3.95 4.36 1csyA12 SER 74 HB3 -0.01 0.06 -0.20 -0.04 3.93 3.74 1csyA12 ILE 75 H 0.06 0.07 -0.02 -0.55 8.25 7.81 1csyA12 ILE 75 HA 0.05 0.07 0.69 -0.75 4.18 4.24 1csyA12 ILE 75 HB 0.06 -0.37 0.15 -0.04 1.89 1.70 1csyA12 ILE 75 HG12 0.05 0.29 0.13 -0.04 1.49 1.91 1csyA12 ILE 75 HG13 0.01 -0.14 -0.03 -0.04 1.21 1.01 1csyA12 ILE 75 HG23 0.06 0.01 -0.03 -0.04 0.93 0.93 1csyA12 ILE 75 HD13 -0.04 0.01 -0.01 -0.04 0.88 0.79 1csyA12 PRO 76 HA 0.02 0.13 0.32 -0.51 4.44 4.39 1csyA12 PRO 76 HB2 0.04 0.01 0.11 -0.04 2.28 2.40 1csyA12 PRO 76 HB3 0.03 0.07 0.08 -0.04 2.02 2.16 1csyA12 PRO 76 HG2 0.07 0.01 0.11 -0.04 2.03 2.18 1csyA12 PRO 76 HG3 0.05 0.07 0.07 -0.04 2.03 2.18 1csyA12 PRO 76 HD2 0.07 0.08 0.15 -0.04 3.68 3.94 1csyA12 PRO 76 HD3 0.05 0.16 0.20 -0.04 3.65 4.02 1csyA12 GLU 77 H 0.05 0.03 0.01 -0.55 8.60 8.15 1csyA12 GLU 77 HA 0.02 0.17 0.54 -0.75 4.29 4.27 1csyA12 GLU 77 HB2 0.05 -0.09 0.06 -0.04 2.09 2.07 1csyA12 GLU 77 HB3 0.02 0.09 0.00 -0.04 1.99 2.07 1csyA12 GLU 77 HG2 0.03 0.05 0.01 -0.04 2.34 2.39 1csyA12 GLU 77 HG3 0.05 -0.09 0.02 -0.04 2.34 2.27 1csyA12 GLY 78 H 0.04 -0.16 -0.31 -0.55 8.43 7.45 1csyA12 GLY 78 HA2 0.07 0.07 0.16 -0.51 4.01 3.81 1csyA12 GLY 78 HA3 0.11 -0.17 0.25 -0.51 4.01 3.68 1csyA12 LYS 79 H 0.11 -0.14 -0.00 -0.55 8.42 7.83 1csyA12 LYS 79 HA -0.01 0.30 0.57 -0.75 4.32 4.43 1csyA12 LYS 79 HB2 0.26 0.12 -0.29 -0.04 1.87 1.91 1csyA12 LYS 79 HB3 -0.09 -0.09 0.01 -0.04 1.79 1.58 1csyA12 LYS 79 HG2 -0.52 0.06 0.11 -0.04 1.46 1.07 1csyA12 LYS 79 HG3 -0.21 0.10 0.16 -0.04 1.46 1.47 1csyA12 LYS 79 HD2 0.01 0.22 0.11 -0.04 1.69 1.98 1csyA12 LYS 79 HD3 0.11 -0.04 0.01 -0.04 1.68 1.72 1csyA12 LYS 79 HE2 0.01 -0.00 0.03 -0.04 2.99 2.98 1csyA12 LYS 79 HE3 -0.10 -0.05 0.03 -0.04 2.99 2.84 1csyA12 LYS 80 H -0.54 0.26 0.14 -0.55 8.42 7.73 1csyA12 LYS 80 HA -0.11 0.03 0.85 -0.75 4.32 4.33 1csyA12 LYS 80 HB2 -0.23 -0.02 0.04 -0.04 1.87 1.62 1csyA12 LYS 80 HB3 -0.13 0.03 0.01 -0.04 1.79 1.66 1csyA12 LYS 80 HG2 -0.06 0.11 -0.12 -0.04 1.46 1.35 1csyA12 LYS 80 HG3 -0.10 -0.06 -0.70 -0.04 1.46 0.56 1csyA12 LYS 80 HD2 -0.05 0.05 -0.10 -0.04 1.69 1.56 1csyA12 LYS 80 HD3 -0.09 -0.03 -0.08 -0.04 1.68 1.45 1csyA12 LYS 80 HE2 -0.04 0.02 -0.06 -0.04 2.99 2.87 1csyA12 LYS 80 HE3 -0.04 -0.00 -0.05 -0.04 2.99 2.86 1csyA12 PHE 81 H 0.02 0.70 0.34 -0.55 8.34 8.84 1csyA12 PHE 81 HA -0.09 0.24 0.88 -0.75 4.62 4.89 1csyA12 PHE 81 HB2 -0.12 0.02 -0.18 -0.04 3.15 2.83 1csyA12 PHE 81 HB3 -0.10 -0.23 0.08 -0.04 3.06 2.77 1csyA12 PHE 81 HD2 -0.18 -0.10 -0.22 -0.04 7.28 6.75 1csyA12 PHE 81 HE2 -0.38 0.03 -0.09 -0.04 7.38 6.90 1csyA12 PHE 81 HZ 0.46 0.06 -0.09 -0.04 7.32 7.71 1csyA12 ASP 82 H 0.19 0.09 0.21 -0.55 8.40 8.34 1csyA12 ASP 82 HA 0.04 0.20 0.77 -0.75 4.63 4.88 1csyA12 ASP 82 HB2 0.04 0.11 0.13 -0.04 2.71 2.94 1csyA12 ASP 82 HB3 0.06 -0.10 0.21 -0.04 2.70 2.83 1csyA12 THR 83 H 0.07 0.06 0.27 -0.55 8.28 8.14 1csyA12 THR 83 HA -0.02 0.33 0.73 -0.75 4.39 4.68 1csyA12 THR 83 HB 0.05 0.23 0.25 -0.04 4.32 4.81 1csyA12 THR 83 HG23 0.07 0.03 -0.15 -0.04 1.22 1.13 1csyA12 LEU 84 H -0.17 0.40 0.15 -0.55 8.37 8.20 1csyA12 LEU 84 HA -0.26 0.07 0.33 -0.75 4.35 3.74 1csyA12 LEU 84 HB2 -0.36 0.13 0.16 -0.04 1.64 1.53 1csyA12 LEU 84 HB3 -0.38 0.06 -0.02 -0.04 1.64 1.26 1csyA12 LEU 84 HG -0.40 -0.01 -0.04 -0.04 1.64 1.15 1csyA12 LEU 84 HD13 -0.33 0.03 -0.10 -0.04 0.93 0.49 1csyA12 LEU 84 HD23 -0.19 -0.00 -0.06 -0.04 0.89 0.60 1csyA12 TRP 85 H 0.04 -0.08 -0.97 -0.55 7.97 6.41 1csyA12 TRP 85 HA -0.26 0.24 0.61 -0.75 4.62 4.46 1csyA12 TRP 85 HB2 -0.13 -0.05 0.02 -0.04 3.23 3.03 1csyA12 TRP 85 HB3 -0.10 0.06 -0.11 -0.04 3.23 3.04 1csyA12 TRP 85 HD1 -0.13 -0.01 0.07 -0.04 7.22 7.11 1csyA12 TRP 85 HE1 0.02 0.07 -0.04 -0.04 10.20 10.21 1csyA12 TRP 85 HE3 -0.10 -0.06 -0.08 -0.04 7.59 7.31 1csyA12 TRP 85 HZ2 0.02 0.09 -0.08 -0.04 7.44 7.43 1csyA12 TRP 85 HZ3 -0.09 -0.03 -0.13 -0.04 7.13 6.84 1csyA12 TRP 85 HH2 -0.05 0.03 -0.16 -0.04 7.19 6.98 1csyA12 GLN 86 H 0.00 0.25 -0.02 -0.55 8.47 8.15 1csyA12 GLN 86 HA -0.04 0.25 0.75 -0.75 4.36 4.57 1csyA12 GLN 86 HB2 0.11 -0.19 0.29 -0.04 2.15 2.32 1csyA12 GLN 86 HB3 0.21 0.14 0.11 -0.04 2.02 2.44 1csyA12 GLN 86 HG2 0.07 -0.09 0.05 -0.04 2.40 2.40 1csyA12 GLN 86 HG3 0.07 0.02 0.11 -0.04 2.39 2.56 1csyA12 GLN 86 HE21 0.02 -0.14 -0.26 -0.04 6.97 6.55 1csyA12 GLN 86 HE22 -0.02 0.11 -0.07 -0.04 7.69 7.67 1csyA12 LEU 87 H -0.42 0.51 0.11 -0.55 8.37 8.02 1csyA12 LEU 87 HA -3.51 0.14 0.35 -0.75 4.35 0.58 1csyA12 LEU 87 HB2 -0.51 -0.05 -0.10 -0.04 1.64 0.95 1csyA12 LEU 87 HB3 -0.51 -0.01 -0.07 -0.04 1.64 1.01 1csyA12 LEU 87 HG -1.17 0.03 -0.05 -0.04 1.64 0.42 1csyA12 LEU 87 HD13 -0.10 -0.01 -0.17 -0.04 0.93 0.61 1csyA12 LEU 87 HD23 -0.65 0.03 -0.33 -0.04 0.89 -0.10 1csyA12 VAL 88 H -0.44 0.01 -0.80 -0.55 8.24 6.47 1csyA12 VAL 88 HA -0.43 0.16 0.46 -0.75 4.13 3.57 1csyA12 VAL 88 HB -0.36 0.04 0.14 -0.04 2.12 1.91 1csyA12 VAL 88 HG13 -0.47 0.00 -0.26 -0.04 0.97 0.20 1csyA12 VAL 88 HG23 -0.31 -0.08 -0.02 -0.04 0.95 0.50 1csyA12 GLU 89 H -0.23 0.28 -0.31 -0.55 8.60 7.79 1csyA12 GLU 89 HA -0.16 0.12 0.40 -0.75 4.29 3.88 1csyA12 GLU 89 HB2 -0.01 -0.00 0.05 -0.04 2.09 2.08 1csyA12 GLU 89 HB3 0.05 0.06 0.19 -0.04 1.99 2.25 1csyA12 GLU 89 HG2 0.01 -0.05 0.14 -0.04 2.34 2.40 1csyA12 GLU 89 HG3 -0.16 -0.20 0.36 -0.04 2.34 2.30 1csyA12 HIS 90 H -0.33 0.55 -0.18 -0.55 8.41 7.90 1csyA12 HIS 90 HA -1.05 0.06 0.37 -0.75 4.63 3.26 1csyA12 HIS 90 HB2 -0.02 0.16 0.15 -0.04 3.26 3.52 1csyA12 HIS 90 HB3 0.02 -0.02 0.01 -0.04 3.20 3.16 1csyA12 HIS 90 HD2 0.56 0.01 -0.12 -0.04 6.97 7.38 1csyA12 HIS 90 HE1 0.23 0.00 -0.00 -0.04 7.75 7.94 1csyA12 TYR 91 H -0.15 0.25 -0.39 -0.55 8.29 7.44 1csyA12 TYR 91 HA -0.20 0.10 0.38 -0.75 4.56 4.10 1csyA12 TYR 91 HB2 -0.40 0.18 0.18 -0.04 3.06 2.98 1csyA12 TYR 91 HB3 -0.34 -0.05 0.01 -0.04 2.98 2.56 1csyA12 TYR 91 HD2 -0.07 -0.12 -0.10 -0.04 7.15 6.81 1csyA12 TYR 91 HE2 0.18 -0.08 -0.09 -0.04 6.85 6.82 1csyA12 SER 92 H -0.34 0.14 -0.91 -0.55 8.46 6.80 1csyA12 SER 92 HA -0.13 -0.08 0.28 -0.75 4.49 3.81 1csyA12 SER 92 HB2 -0.17 -0.04 0.26 -0.04 3.95 3.97 1csyA12 SER 92 HB3 0.05 0.01 -0.01 -0.04 3.93 3.94 1csyA12 TYR 93 H -0.27 0.36 -0.89 -0.55 8.29 6.93 1csyA12 TYR 93 HA -0.04 0.07 0.69 -0.75 4.56 4.53 1csyA12 TYR 93 HB2 -0.23 -0.02 0.23 -0.04 3.06 3.00 1csyA12 TYR 93 HB3 -0.11 -0.13 0.03 -0.04 2.98 2.72 1csyA12 TYR 93 HD2 -0.18 -0.03 -0.17 -0.04 7.15 6.73 1csyA12 TYR 93 HE2 0.15 -0.08 -0.06 -0.04 6.85 6.81 1csyA12 LYS 94 H -0.07 0.31 0.16 -0.55 8.42 8.27 1csyA12 LYS 94 HA -0.07 0.21 0.87 -0.75 4.32 4.57 1csyA12 LYS 94 HB2 -0.14 -0.28 0.13 -0.04 1.87 1.54 1csyA12 LYS 94 HB3 -0.07 0.09 -0.03 -0.04 1.79 1.75 1csyA12 LYS 94 HG2 -0.16 0.12 -0.01 -0.04 1.46 1.36 1csyA12 LYS 94 HG3 -0.25 -0.03 -0.37 -0.04 1.46 0.77 1csyA12 LYS 94 HD2 -0.05 0.00 -0.08 -0.04 1.69 1.53 1csyA12 LYS 94 HD3 -0.07 -0.04 -0.03 -0.04 1.68 1.50 1csyA12 LYS 94 HE2 -0.04 0.03 -0.06 -0.04 2.99 2.87 1csyA12 LYS 94 HE3 -0.17 0.02 -0.04 -0.04 2.99 2.76 1csyA12 ALA 95 H -0.17 0.14 0.12 -0.55 8.40 7.94 1csyA12 ALA 95 HA -0.35 0.27 0.48 -0.75 4.34 3.99 1csyA12 ALA 95 HB3 -0.18 0.01 -0.28 -0.04 1.41 0.92 1csyA12 ASP 96 H -0.26 0.09 -0.03 -0.55 8.40 7.66 1csyA12 ASP 96 HA -0.16 0.04 0.27 -0.75 4.63 4.03 1csyA12 ASP 96 HB2 -1.40 0.12 -0.75 -0.04 2.71 0.63 1csyA12 ASP 96 HB3 -0.32 0.03 -0.02 -0.04 2.70 2.34 1csyA12 GLY 97 H -0.30 -0.23 -1.33 -0.55 8.43 6.02 1csyA12 GLY 97 HA2 -0.10 0.04 0.21 -0.51 4.01 3.65 1csyA12 GLY 97 HA3 -0.11 0.19 0.42 -0.51 4.01 4.00 1csyA12 LEU 98 H -0.33 0.23 -0.19 -0.55 8.37 7.53 1csyA12 LEU 98 HA -0.42 0.05 0.23 -0.75 4.35 3.45 1csyA12 LEU 98 HB2 -0.15 -0.01 -0.17 -0.04 1.64 1.26 1csyA12 LEU 98 HB3 -0.01 -0.12 0.10 -0.04 1.64 1.57 1csyA12 LEU 98 HG -0.35 0.26 0.13 -0.04 1.64 1.64 1csyA12 LEU 98 HD13 -0.09 0.08 -0.02 -0.04 0.93 0.87 1csyA12 LEU 98 HD23 -0.29 -0.02 -0.06 -0.04 0.89 0.47 1csyA12 LEU 99 H 0.11 0.09 0.08 -0.55 8.37 8.11 1csyA12 LEU 99 HA -0.08 0.19 0.60 -0.75 4.35 4.30 1csyA12 LEU 99 HB2 0.09 -0.03 0.10 -0.04 1.64 1.76 1csyA12 LEU 99 HB3 -0.14 -0.00 -0.02 -0.04 1.64 1.44 1csyA12 LEU 99 HG -0.04 0.00 0.02 -0.04 1.64 1.58 1csyA12 LEU 99 HD13 -0.79 0.00 -0.00 -0.04 0.93 0.10 1csyA12 LEU 99 HD23 0.03 0.01 0.02 -0.04 0.89 0.90 1csyA12 ARG 100 H -0.04 0.13 0.00 -0.55 8.46 8.00 1csyA12 ARG 100 HA -0.09 0.10 0.49 -0.75 4.34 4.08 1csyA12 ARG 100 HB2 -0.13 -0.02 -0.31 -0.04 1.90 1.40 1csyA12 ARG 100 HB3 0.06 0.04 -0.13 -0.04 1.80 1.73 1csyA12 ARG 100 HG2 0.10 0.03 -0.09 -0.04 1.67 1.67 1csyA12 ARG 100 HG3 0.02 -0.03 0.00 -0.04 1.67 1.61 1csyA12 ARG 100 HD2 -0.00 -0.05 0.06 -0.04 3.22 3.18 1csyA12 ARG 100 HD3 -0.05 0.14 0.10 -0.04 3.22 3.37 1csyA12 VAL 101 H -0.05 0.09 0.03 -0.55 8.24 7.76 1csyA12 VAL 101 HA -0.13 -0.02 -0.10 -0.75 4.13 3.14 1csyA12 VAL 101 HB -0.00 0.11 -0.12 -0.04 2.12 2.06 1csyA12 VAL 101 HG13 -0.04 0.21 -0.23 -0.04 0.97 0.87 1csyA12 VAL 101 HG23 -0.04 -0.08 0.10 -0.04 0.95 0.89 1csyA12 LEU 102 H -0.10 0.39 -0.03 -0.55 8.37 8.09 1csyA12 LEU 102 HA 0.04 0.22 0.87 -0.75 4.35 4.72 1csyA12 LEU 102 HB2 -0.35 0.15 -0.21 -0.04 1.64 1.19 1csyA12 LEU 102 HB3 -0.58 -0.08 -0.09 -0.04 1.64 0.85 1csyA12 LEU 102 HG -0.78 -0.03 -0.14 -0.04 1.64 0.65 1csyA12 LEU 102 HD13 -0.13 0.05 -0.38 -0.04 0.93 0.43 1csyA12 LEU 102 HD23 -1.23 -0.04 -0.21 -0.04 0.89 -0.63 1csyA12 THR 103 H 0.39 0.37 0.27 -0.55 8.28 8.76 1csyA12 THR 103 HA 0.18 0.22 0.76 -0.75 4.39 4.81 1csyA12 THR 103 HB 0.13 -0.05 -0.30 -0.04 4.32 4.06 1csyA12 THR 103 HG23 0.11 -0.03 -0.32 -0.04 1.22 0.94 1csyA12 VAL 104 H 0.39 0.28 0.16 -0.55 8.24 8.52 1csyA12 VAL 104 HA 0.12 0.23 0.91 -0.75 4.13 4.64 1csyA12 VAL 104 HB 0.07 -0.16 -0.09 -0.04 2.12 1.91 1csyA12 VAL 104 HG13 -0.08 0.08 -0.04 -0.04 0.97 0.89 1csyA12 VAL 104 HG23 0.06 0.08 -0.38 -0.04 0.95 0.67 1csyA12 PRO 105 HA -0.46 0.31 0.80 -0.51 4.44 4.58 1csyA12 PRO 105 HB2 -0.54 0.08 -0.05 -0.04 2.28 1.74 1csyA12 PRO 105 HB3 -0.91 -0.12 0.19 -0.04 2.02 1.14 1csyA12 PRO 105 HG2 -0.67 0.06 0.10 -0.04 2.03 1.48 1csyA12 PRO 105 HG3 -1.85 0.01 0.10 -0.04 2.03 0.25 1csyA12 PRO 105 HD2 -0.24 0.13 0.27 -0.04 3.68 3.80 1csyA12 PRO 105 HD3 -0.23 0.18 0.18 -0.04 3.65 3.74 1csyA12 CYS 106 H -0.17 0.43 0.31 -0.55 8.50 8.51 1csyA12 CYS 106 HA -0.08 0.13 0.44 -0.75 4.58 4.32 1csyA12 CYS 106 HB2 -0.03 -0.09 -0.35 -0.04 2.97 2.46 1csyA12 CYS 106 HB3 -0.05 -0.04 -0.12 -0.04 2.97 2.72 1csyA12 GLN 107 H -0.09 -0.06 0.02 -0.55 8.47 7.79 1csyA12 GLN 107 HA -0.18 -0.06 0.27 -0.75 4.36 3.64 1csyA12 GLN 107 HB2 -0.12 -0.15 0.01 -0.04 2.15 1.84 1csyA12 GLN 107 HB3 -0.27 0.06 -0.21 -0.04 2.02 1.56 1csyA12 GLN 107 HG2 -0.32 -0.11 0.10 -0.04 2.40 2.02 1csyA12 GLN 107 HG3 -0.65 0.04 0.11 -0.04 2.39 1.84 1csyA12 GLN 107 HE21 -0.33 -0.06 0.04 -0.04 6.97 6.58 1csyA12 GLN 107 HE22 -0.29 0.04 0.03 -0.04 7.69 7.43 1csyA12 LYS 108 H -0.27 -0.01 0.13 -0.55 8.42 7.71 1csyA12 LYS 108 HA -0.10 0.23 0.40 -0.75 4.32 4.10 1csyA12 LYS 108 HB2 -0.13 -0.03 0.07 -0.04 1.87 1.75 1csyA12 LYS 108 HB3 -0.05 -0.02 -0.00 -0.04 1.79 1.67 1csyA12 LYS 108 HG2 -0.06 0.06 -0.02 -0.04 1.46 1.40 1csyA12 LYS 108 HG3 -0.09 -0.02 -0.02 -0.04 1.46 1.29 1csyA12 LYS 108 HD2 -0.04 0.01 -0.02 -0.04 1.69 1.59 1csyA12 LYS 108 HD3 -0.06 -0.05 -0.00 -0.04 1.68 1.53 1csyA12 LYS 108 HE2 -0.02 0.03 -0.07 -0.04 2.99 2.89 1csyA12 LYS 108 HE3 -0.03 0.04 -0.07 -0.04 2.99 2.89 1csyA12 ILE 109 H -0.05 0.09 -0.07 -0.55 8.25 7.67 1csyA12 ILE 109 HA -0.02 0.29 0.87 -0.75 4.18 4.56 1csyA12 ILE 109 HB -0.04 -0.30 0.19 -0.04 1.89 1.70 1csyA12 ILE 109 HG12 -0.09 -0.02 -0.02 -0.04 1.49 1.33 1csyA12 ILE 109 HG13 -0.11 0.15 -0.20 -0.04 1.21 1.01 1csyA12 ILE 109 HG23 -0.04 0.06 0.06 -0.04 0.93 0.98 1csyA12 ILE 109 HD13 -0.09 0.08 -0.13 -0.04 0.88 0.70 1csyA12 GLY 110 H -0.02 -0.07 0.16 -0.55 8.43 7.95 1csyA12 GLY 110 HA2 0.00 0.31 0.96 -0.51 4.01 4.77 1csyA12 GLY 110 HA3 -0.01 0.04 0.31 -0.51 4.01 3.84 1csyA12 THR 111 H -0.02 -0.21 0.19 -0.55 8.28 7.69 1csyA12 THR 111 HA -0.01 0.33 1.02 -0.75 4.39 4.97 1csyA12 THR 111 HB -0.01 0.01 -0.04 -0.04 4.32 4.24 1csyA12 THR 111 HG23 -0.02 -0.03 -0.00 -0.04 1.22 1.13 1csyA12 GLN 112 H -0.03 -0.10 0.11 -0.55 8.47 7.91 1csyA12 GLN 112 HA -0.03 0.32 0.69 -0.75 4.36 4.58 1csyA12 GLN 112 HB2 -0.03 -0.04 -0.00 -0.04 2.15 2.04 1csyA12 GLN 112 HB3 -0.03 0.07 0.05 -0.04 2.02 2.07 1csyA12 GLN 112 HG2 -0.02 0.08 0.01 -0.04 2.40 2.43 1csyA12 GLN 112 HG3 -0.02 0.01 -0.39 -0.04 2.39 1.95 1csyA12 GLN 112 HE21 -0.02 -0.07 -0.05 -0.04 6.97 6.79 1csyA12 GLN 112 HE22 -0.01 0.02 -0.02 -0.04 7.69 7.63