============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. HIS 3 0.900 -22.951 -1.146 -0.786 -99.200 -91.000 PHE 25 1.000 8.818 -9.155 5.845 -99.200 -91.000 PHE 66 1.000 10.676 -3.214 10.648 -99.200 -91.000 PHE 68 1.000 1.856 -4.575 7.160 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iioA12 GLY -3 HA2 -0.10 -0.09 0.21 -0.51 4.01 3.52 1iioA12 GLY -3 HA3 -0.03 -0.06 0.11 -0.51 4.01 3.52 1iioA12 SER -2 H -0.20 0.04 0.07 -0.55 8.46 7.83 1iioA12 SER -2 HA -0.17 0.01 0.33 -0.75 4.49 3.91 1iioA12 SER -2 HB2 -0.06 0.26 0.08 -0.04 3.95 4.19 1iioA12 SER -2 HB3 -0.06 -0.11 0.21 -0.04 3.93 3.93 1iioA12 HIS -1 H -0.03 0.00 0.17 -0.55 8.41 8.00 1iioA12 HIS -1 HA 0.00 -0.05 0.34 -0.75 4.63 4.16 1iioA12 HIS -1 HB2 0.00 -0.18 0.16 -0.04 3.26 3.20 1iioA12 HIS -1 HB3 0.00 0.01 0.01 -0.04 3.20 3.18 1iioA12 HIS -1 HD2 0.00 0.04 -0.17 -0.04 6.97 6.79 1iioA12 HIS -1 HE1 0.00 -0.09 -0.11 -0.04 7.75 7.51 1iioA12 MET 1 H 0.19 0.07 0.13 -0.55 8.47 8.31 1iioA12 MET 1 HA 0.08 0.02 0.52 -0.75 4.52 4.38 1iioA12 MET 1 HB2 0.06 0.05 0.13 -0.04 2.15 2.34 1iioA12 MET 1 HB3 0.05 -0.10 0.02 -0.04 2.03 1.96 1iioA12 MET 1 HG2 0.04 0.02 0.02 -0.04 2.63 2.67 1iioA12 MET 1 HG3 0.06 -0.02 0.08 -0.04 2.56 2.64 1iioA12 MET 1 HE3 0.02 0.01 0.00 -0.04 2.10 2.09 1iioA12 LYS 2 H 0.06 0.08 0.21 -0.55 8.42 8.21 1iioA12 LYS 2 HA 0.12 0.20 0.52 -0.75 4.32 4.40 1iioA12 LYS 2 HB2 0.03 0.03 0.06 -0.04 1.87 1.94 1iioA12 LYS 2 HB3 0.01 0.10 0.11 -0.04 1.79 1.96 1iioA12 LYS 2 HG2 0.02 -0.05 0.13 -0.04 1.46 1.52 1iioA12 LYS 2 HG3 0.02 -0.08 -0.17 -0.04 1.46 1.18 1iioA12 LYS 2 HD2 0.01 -0.00 -0.04 -0.04 1.69 1.61 1iioA12 LYS 2 HD3 0.00 0.11 0.02 -0.04 1.68 1.77 1iioA12 LYS 2 HE2 0.01 0.06 0.03 -0.04 2.99 3.04 1iioA12 LYS 2 HE3 0.01 -0.21 -0.06 -0.04 2.99 2.68 1iioA12 MET 3 H 0.04 -0.07 -0.07 -0.55 8.47 7.82 1iioA12 MET 3 HA 0.02 -0.13 0.37 -0.75 4.52 4.02 1iioA12 MET 3 HB2 0.02 0.34 0.10 -0.04 2.15 2.58 1iioA12 MET 3 HB3 0.01 -0.05 0.02 -0.04 2.03 1.98 1iioA12 MET 3 HG2 0.04 0.09 -0.53 -0.04 2.63 2.19 1iioA12 MET 3 HG3 0.00 0.04 -0.11 -0.04 2.56 2.45 1iioA12 MET 3 HE3 0.01 -0.00 0.01 -0.04 2.10 2.07 1iioA12 GLY 4 H 0.01 0.12 0.14 -0.55 8.43 8.16 1iioA12 GLY 4 HA2 0.01 0.18 0.33 -0.51 4.01 4.01 1iioA12 GLY 4 HA3 0.01 0.11 0.53 -0.51 4.01 4.15 1iioA12 VAL 5 H 0.00 0.31 0.14 -0.55 8.24 8.15 1iioA12 VAL 5 HA 0.00 0.13 0.60 -0.75 4.13 4.11 1iioA12 VAL 5 HB 0.00 0.11 0.14 -0.04 2.12 2.32 1iioA12 VAL 5 HG13 0.00 0.01 -0.10 -0.04 0.97 0.84 1iioA12 VAL 5 HG23 -0.00 -0.04 0.10 -0.04 0.95 0.96 1iioA12 LYS 6 H 0.01 0.10 -0.42 -0.55 8.42 7.56 1iioA12 LYS 6 HA 0.00 0.08 0.32 -0.75 4.32 3.97 1iioA12 LYS 6 HB2 0.01 0.06 0.05 -0.04 1.87 1.95 1iioA12 LYS 6 HB3 0.01 -0.04 0.03 -0.04 1.79 1.75 1iioA12 LYS 6 HG2 0.01 -0.06 0.01 -0.04 1.46 1.37 1iioA12 LYS 6 HG3 0.01 0.10 -0.03 -0.04 1.46 1.50 1iioA12 LYS 6 HD2 0.01 -0.01 -0.18 -0.04 1.69 1.46 1iioA12 LYS 6 HD3 0.01 -0.01 -0.59 -0.04 1.68 1.04 1iioA12 LYS 6 HE2 0.01 0.00 -0.07 -0.04 2.99 2.89 1iioA12 LYS 6 HE3 0.01 0.07 -0.06 -0.04 2.99 2.96 1iioA12 GLU 7 H 0.00 0.15 -0.33 -0.55 8.60 7.87 1iioA12 GLU 7 HA 0.00 0.13 0.50 -0.75 4.29 4.16 1iioA12 GLU 7 HB2 0.00 0.05 0.04 -0.04 2.09 2.15 1iioA12 GLU 7 HB3 0.00 0.05 0.01 -0.04 1.99 2.01 1iioA12 GLU 7 HG2 0.01 -0.11 0.01 -0.04 2.34 2.20 1iioA12 GLU 7 HG3 0.01 0.06 0.01 -0.04 2.34 2.38 1iioA12 ASP 8 H 0.00 -0.02 -0.21 -0.55 8.40 7.63 1iioA12 ASP 8 HA -0.00 0.10 0.44 -0.75 4.63 4.41 1iioA12 ASP 8 HB2 -0.00 -0.15 0.30 -0.04 2.71 2.82 1iioA12 ASP 8 HB3 -0.00 0.06 0.04 -0.04 2.70 2.75 1iioA12 ILE 9 H -0.00 0.79 0.08 -0.55 8.25 8.56 1iioA12 ILE 9 HA -0.01 0.09 0.47 -0.75 4.18 3.99 1iioA12 ILE 9 HB -0.00 0.01 0.08 -0.04 1.89 1.94 1iioA12 ILE 9 HG12 -0.01 0.22 0.07 -0.04 1.49 1.73 1iioA12 ILE 9 HG13 -0.00 -0.12 0.05 -0.04 1.21 1.09 1iioA12 ILE 9 HG23 -0.01 -0.00 -0.09 -0.04 0.93 0.78 1iioA12 ILE 9 HD13 -0.00 -0.06 -0.01 -0.04 0.88 0.77 1iioA12 ARG 10 H -0.01 0.40 -0.20 -0.55 8.46 8.10 1iioA12 ARG 10 HA -0.01 -0.00 0.35 -0.75 4.34 3.92 1iioA12 ARG 10 HB2 -0.00 0.26 0.20 -0.04 1.90 2.32 1iioA12 ARG 10 HB3 -0.00 0.06 0.08 -0.04 1.80 1.89 1iioA12 ARG 10 HG2 -0.01 -0.05 -0.03 -0.04 1.67 1.54 1iioA12 ARG 10 HG3 -0.01 0.04 -0.11 -0.04 1.67 1.55 1iioA12 ARG 10 HD2 0.00 -0.05 -0.20 -0.04 3.22 2.93 1iioA12 ARG 10 HD3 0.00 0.02 -0.15 -0.04 3.22 3.05 1iioA12 GLY 11 H -0.01 0.26 -0.85 -0.55 8.43 7.29 1iioA12 GLY 11 HA2 -0.01 -0.01 0.46 -0.51 4.01 3.95 1iioA12 GLY 11 HA3 -0.00 0.12 0.35 -0.51 4.01 3.96 1iioA12 GLN 12 H -0.01 0.43 -0.03 -0.55 8.47 8.32 1iioA12 GLN 12 HA -0.01 0.04 0.45 -0.75 4.36 4.08 1iioA12 GLN 12 HB2 -0.01 0.12 0.19 -0.04 2.15 2.41 1iioA12 GLN 12 HB3 -0.01 -0.04 0.08 -0.04 2.02 2.01 1iioA12 GLN 12 HG2 -0.01 -0.03 0.04 -0.04 2.40 2.37 1iioA12 GLN 12 HG3 -0.01 0.19 0.14 -0.04 2.39 2.67 1iioA12 GLN 12 HE21 -0.01 0.00 -0.05 -0.04 6.97 6.87 1iioA12 GLN 12 HE22 -0.01 -0.01 -0.03 -0.04 7.69 7.60 1iioA12 ILE 13 H -0.02 0.42 -0.39 -0.55 8.25 7.71 1iioA12 ILE 13 HA -0.03 0.05 0.43 -0.75 4.18 3.88 1iioA12 ILE 13 HB -0.03 0.12 0.16 -0.04 1.89 2.10 1iioA12 ILE 13 HG12 -0.03 -0.04 -0.08 -0.04 1.49 1.30 1iioA12 ILE 13 HG13 -0.02 0.28 -0.15 -0.04 1.21 1.28 1iioA12 ILE 13 HG23 -0.05 -0.01 -0.14 -0.04 0.93 0.68 1iioA12 ILE 13 HD13 -0.02 -0.03 -0.16 -0.04 0.88 0.63 1iioA12 ILE 14 H -0.02 0.65 -0.06 -0.55 8.25 8.27 1iioA12 ILE 14 HA -0.02 -0.02 0.36 -0.75 4.18 3.74 1iioA12 ILE 14 HB -0.01 0.18 0.23 -0.04 1.89 2.25 1iioA12 ILE 14 HG12 -0.01 0.17 0.09 -0.04 1.49 1.70 1iioA12 ILE 14 HG13 -0.00 -0.04 0.00 -0.04 1.21 1.13 1iioA12 ILE 14 HG23 -0.00 -0.02 -0.13 -0.04 0.93 0.73 1iioA12 ILE 14 HD13 -0.01 -0.03 -0.17 -0.04 0.88 0.63 1iioA12 GLY 15 H -0.01 0.45 -0.17 -0.55 8.43 8.15 1iioA12 GLY 15 HA2 -0.01 0.02 0.45 -0.51 4.01 3.96 1iioA12 GLY 15 HA3 -0.01 0.06 0.30 -0.51 4.01 3.85 1iioA12 ALA 16 H -0.02 0.33 -0.35 -0.55 8.40 7.81 1iioA12 ALA 16 HA -0.02 0.01 0.44 -0.75 4.34 4.01 1iioA12 ALA 16 HB3 -0.03 -0.05 0.18 -0.04 1.41 1.47 1iioA12 LEU 17 H -0.03 0.33 -0.47 -0.55 8.37 7.65 1iioA12 LEU 17 HA -0.06 0.09 0.56 -0.75 4.35 4.19 1iioA12 LEU 17 HB2 -0.04 0.15 0.13 -0.04 1.64 1.84 1iioA12 LEU 17 HB3 -0.05 -0.17 -0.02 -0.04 1.64 1.35 1iioA12 LEU 17 HG -0.07 0.11 -0.09 -0.04 1.64 1.56 1iioA12 LEU 17 HD13 -0.08 -0.06 -0.16 -0.04 0.93 0.58 1iioA12 LEU 17 HD23 -0.11 -0.03 -0.11 -0.04 0.89 0.60 1iioA12 ALA 18 H -0.02 0.25 -0.19 -0.55 8.40 7.89 1iioA12 ALA 18 HA -0.01 -0.13 0.40 -0.75 4.34 3.84 1iioA12 ALA 18 HB3 -0.01 0.04 0.13 -0.04 1.41 1.53 1iioA12 GLY 19 H -0.01 0.07 0.16 -0.55 8.43 8.10 1iioA12 GLY 19 HA2 -0.02 -0.07 0.40 -0.51 4.01 3.82 1iioA12 GLY 19 HA3 -0.02 0.29 0.88 -0.51 4.01 4.64 1iioA12 ALA 20 H -0.05 0.37 -0.13 -0.55 8.40 8.04 1iioA12 ALA 20 HA -0.08 0.06 0.31 -0.75 4.34 3.88 1iioA12 ALA 20 HB3 -0.13 0.02 0.04 -0.04 1.41 1.29 1iioA12 ASP 21 H -0.17 -0.04 0.08 -0.55 8.40 7.72 1iioA12 ASP 21 HA -0.05 0.14 0.43 -0.75 4.63 4.40 1iioA12 ASP 21 HB2 -0.26 -0.09 0.25 -0.04 2.71 2.57 1iioA12 ASP 21 HB3 -0.09 -0.10 0.26 -0.04 2.70 2.73 1iioA12 PHE 22 H -0.14 0.01 0.11 -0.55 8.34 7.77 1iioA12 PHE 22 HA 0.01 0.16 0.38 -0.75 4.62 4.41 1iioA12 PHE 22 HB2 0.02 0.06 0.10 -0.04 3.15 3.29 1iioA12 PHE 22 HB3 0.02 -0.01 0.10 -0.04 3.06 3.13 1iioA12 PHE 22 HD2 0.03 0.01 -0.53 -0.04 7.28 6.75 1iioA12 PHE 22 HE2 0.07 0.09 -0.38 -0.04 7.38 7.13 1iioA12 PHE 22 HZ 0.07 0.54 0.18 -0.04 7.32 8.08 1iioA12 PRO 23 HA 0.13 0.16 0.35 -0.51 4.44 4.56 1iioA12 PRO 23 HB2 0.14 -0.27 0.36 -0.04 2.28 2.47 1iioA12 PRO 23 HB3 0.10 0.08 0.18 -0.04 2.02 2.34 1iioA12 PRO 23 HG2 0.09 0.07 0.14 -0.04 2.03 2.29 1iioA12 PRO 23 HG3 0.07 0.06 0.13 -0.04 2.03 2.24 1iioA12 PRO 23 HD2 0.24 0.09 0.14 -0.04 3.68 4.11 1iioA12 PRO 23 HD3 0.16 0.17 0.17 -0.04 3.65 4.11 1iioA12 ILE 24 H -0.09 0.85 0.13 -0.55 8.25 8.60 1iioA12 ILE 24 HA -0.15 0.02 0.22 -0.75 4.18 3.52 1iioA12 ILE 24 HB 0.35 0.23 0.47 -0.04 1.89 2.89 1iioA12 ILE 24 HG12 0.07 -0.07 -0.85 -0.04 1.49 0.59 1iioA12 ILE 24 HG13 -0.04 -0.07 -0.27 -0.04 1.21 0.79 1iioA12 ILE 24 HG23 -0.13 -0.02 -0.06 -0.04 0.93 0.69 1iioA12 ILE 24 HD13 -0.08 0.02 -0.11 -0.04 0.88 0.67 1iioA12 ASN 25 H -0.72 0.14 0.00 -0.55 8.53 7.41 1iioA12 ASN 25 HA -1.51 0.13 0.36 -0.75 4.76 2.99 1iioA12 ASN 25 HB2 -0.50 -0.09 0.24 -0.04 2.88 2.49 1iioA12 ASN 25 HB3 -0.43 0.03 0.29 -0.04 2.79 2.64 1iioA12 ASN 25 HD21 -0.13 0.04 0.07 -0.04 7.03 6.98 1iioA12 ASN 25 HD22 -0.00 0.03 0.06 -0.04 7.74 7.79 1iioA12 SER 26 H -0.05 0.94 0.50 -0.55 8.46 9.30 1iioA12 SER 26 HA -0.01 0.20 0.34 -0.75 4.49 4.27 1iioA12 SER 26 HB2 -0.43 0.05 0.09 -0.04 3.95 3.62 1iioA12 SER 26 HB3 -1.50 -0.02 -0.03 -0.04 3.93 2.34 1iioA12 PRO 27 HA -0.12 -0.01 0.26 -0.51 4.44 4.06 1iioA12 PRO 27 HB2 -0.03 0.07 -0.07 -0.04 2.28 2.21 1iioA12 PRO 27 HB3 -0.05 -0.02 0.02 -0.04 2.02 1.93 1iioA12 PRO 27 HG2 0.04 0.23 -0.01 -0.04 2.03 2.25 1iioA12 PRO 27 HG3 -0.03 0.01 0.05 -0.04 2.03 2.01 1iioA12 PRO 27 HD2 0.02 0.14 0.10 -0.04 3.68 3.89 1iioA12 PRO 27 HD3 0.08 0.17 0.08 -0.04 3.65 3.95 1iioA12 GLU 28 H -0.14 0.11 -0.38 -0.55 8.60 7.65 1iioA12 GLU 28 HA -0.05 0.06 0.31 -0.75 4.29 3.86 1iioA12 GLU 28 HB2 -0.14 0.01 0.10 -0.04 2.09 2.01 1iioA12 GLU 28 HB3 -0.03 0.04 0.01 -0.04 1.99 1.97 1iioA12 GLU 28 HG2 0.02 0.02 0.00 -0.04 2.34 2.35 1iioA12 GLU 28 HG3 -0.00 -0.04 0.02 -0.04 2.34 2.28 1iioA12 GLU 29 H -0.24 0.43 -0.02 -0.55 8.60 8.22 1iioA12 GLU 29 HA -0.12 0.11 0.55 -0.75 4.29 4.08 1iioA12 GLU 29 HB2 -0.22 0.03 0.23 -0.04 2.09 2.09 1iioA12 GLU 29 HB3 -0.32 -0.02 0.29 -0.04 1.99 1.90 1iioA12 GLU 29 HG2 -0.23 -0.07 0.15 -0.04 2.34 2.15 1iioA12 GLU 29 HG3 -0.19 -0.13 -0.09 -0.04 2.34 1.90 1iioA12 LEU 30 H -0.23 0.59 -0.16 -0.55 8.37 8.02 1iioA12 LEU 30 HA -0.14 0.04 0.40 -0.75 4.35 3.89 1iioA12 LEU 30 HB2 -0.13 0.04 -0.01 -0.04 1.64 1.50 1iioA12 LEU 30 HB3 -0.19 -0.15 -0.15 -0.04 1.64 1.10 1iioA12 LEU 30 HG -0.15 -0.02 -0.11 -0.04 1.64 1.32 1iioA12 LEU 30 HD13 -0.12 0.00 -0.27 -0.04 0.93 0.51 1iioA12 LEU 30 HD23 -0.21 -0.01 -0.42 -0.04 0.89 0.21 1iioA12 MET 31 H -0.11 0.41 -0.46 -0.55 8.47 7.76 1iioA12 MET 31 HA -0.07 -0.07 0.44 -0.75 4.52 4.07 1iioA12 MET 31 HB2 -0.07 -0.16 0.12 -0.04 2.15 2.00 1iioA12 MET 31 HB3 -0.06 0.24 0.10 -0.04 2.03 2.27 1iioA12 MET 31 HG2 -0.04 0.08 -0.02 -0.04 2.63 2.61 1iioA12 MET 31 HG3 -0.04 -0.25 0.08 -0.04 2.56 2.30 1iioA12 MET 31 HE3 -0.03 -0.02 -0.30 -0.04 2.10 1.71 1iioA12 ALA 32 H -0.08 0.14 -0.43 -0.55 8.40 7.47 1iioA12 ALA 32 HA -0.04 0.03 0.51 -0.75 4.34 4.09 1iioA12 ALA 32 HB3 -0.06 -0.06 0.22 -0.04 1.41 1.48 1iioA12 ALA 33 H -0.08 0.31 -0.27 -0.55 8.40 7.82 1iioA12 ALA 33 HA -0.05 0.01 0.37 -0.75 4.34 3.91 1iioA12 ALA 33 HB3 -0.06 -0.04 -0.03 -0.04 1.41 1.23 1iioA12 LEU 34 H -0.05 0.18 -0.12 -0.55 8.37 7.84 1iioA12 LEU 34 HA -0.03 0.35 0.48 -0.75 4.35 4.39 1iioA12 LEU 34 HB2 -0.04 0.26 0.17 -0.04 1.64 1.99 1iioA12 LEU 34 HB3 -0.03 -0.32 0.09 -0.04 1.64 1.34 1iioA12 LEU 34 HG -0.04 0.04 0.14 -0.04 1.64 1.73 1iioA12 LEU 34 HD13 -0.06 0.05 0.12 -0.04 0.93 1.00 1iioA12 LEU 34 HD23 -0.04 -0.03 0.14 -0.04 0.89 0.92 1iioA12 PRO 35 HA -0.02 0.15 0.44 -0.51 4.44 4.51 1iioA12 PRO 35 HB2 -0.01 -0.02 -0.02 -0.04 2.28 2.19 1iioA12 PRO 35 HB3 -0.01 0.05 0.12 -0.04 2.02 2.14 1iioA12 PRO 35 HG2 -0.02 -0.14 0.13 -0.04 2.03 1.97 1iioA12 PRO 35 HG3 -0.02 0.04 0.09 -0.04 2.03 2.10 1iioA12 PRO 35 HD2 -0.03 0.01 0.34 -0.04 3.68 3.96 1iioA12 PRO 35 HD3 -0.02 0.30 0.23 -0.04 3.65 4.11 1iioA12 ASN 36 H -0.02 0.02 -0.09 -0.55 8.53 7.90 1iioA12 ASN 36 HA -0.01 0.11 0.48 -0.75 4.76 4.59 1iioA12 ASN 36 HB2 -0.01 0.03 0.02 -0.04 2.88 2.88 1iioA12 ASN 36 HB3 -0.01 -0.04 0.04 -0.04 2.79 2.74 1iioA12 ASN 36 HD21 -0.01 0.08 -0.76 -0.04 7.03 6.30 1iioA12 ASN 36 HD22 -0.01 0.02 -0.19 -0.04 7.74 7.52 1iioA12 GLY 37 H -0.02 0.06 -0.50 -0.55 8.43 7.42 1iioA12 GLY 37 HA2 -0.02 0.24 0.30 -0.51 4.01 4.02 1iioA12 GLY 37 HA3 -0.02 0.18 0.78 -0.51 4.01 4.44 1iioA12 PRO 38 HA -0.01 0.11 0.41 -0.51 4.44 4.44 1iioA12 PRO 38 HB2 -0.01 0.00 0.16 -0.04 2.28 2.39 1iioA12 PRO 38 HB3 -0.01 0.02 0.06 -0.04 2.02 2.05 1iioA12 PRO 38 HG2 -0.01 -0.03 -0.14 -0.04 2.03 1.80 1iioA12 PRO 38 HG3 -0.01 0.03 -0.01 -0.04 2.03 2.00 1iioA12 PRO 38 HD2 -0.01 -0.14 -0.85 -0.04 3.68 2.64 1iioA12 PRO 38 HD3 -0.01 0.27 0.02 -0.04 3.65 3.89 1iioA12 ASP 39 H -0.02 0.63 -0.58 -0.55 8.40 7.87 1iioA12 ASP 39 HA -0.03 0.07 0.35 -0.75 4.63 4.27 1iioA12 ASP 39 HB2 -0.02 -0.28 0.06 -0.04 2.71 2.42 1iioA12 ASP 39 HB3 -0.03 0.09 -0.01 -0.04 2.70 2.72 1iioA12 THR 40 H -0.02 0.12 0.01 -0.55 8.28 7.84 1iioA12 THR 40 HA -0.02 0.15 0.50 -0.75 4.39 4.27 1iioA12 THR 40 HB -0.02 -0.03 0.02 -0.04 4.32 4.25 1iioA12 THR 40 HG23 -0.02 -0.00 0.08 -0.04 1.22 1.24 1iioA12 THR 41 H -0.01 0.22 0.17 -0.55 8.28 8.10 1iioA12 THR 41 HA -0.02 0.22 1.03 -0.75 4.39 4.87 1iioA12 THR 41 HB -0.01 -0.07 -0.25 -0.04 4.32 3.95 1iioA12 THR 41 HG23 -0.01 0.03 0.09 -0.04 1.22 1.29 1iioA12 CYS 42 H -0.02 0.33 0.15 -0.55 8.50 8.42 1iioA12 CYS 42 HA -0.01 0.13 0.44 -0.75 4.58 4.38 1iioA12 CYS 42 HB2 -0.01 -0.05 0.17 -0.04 2.97 3.04 1iioA12 CYS 42 HB3 -0.01 -0.01 0.15 -0.04 2.97 3.06 1iioA12 LYS 43 H -0.01 0.82 0.00 -0.55 8.42 8.68 1iioA12 LYS 43 HA -0.01 -0.04 0.56 -0.75 4.32 4.08 1iioA12 LYS 43 HB2 -0.01 0.32 -0.19 -0.04 1.87 1.95 1iioA12 LYS 43 HB3 -0.01 -0.22 0.07 -0.04 1.79 1.59 1iioA12 LYS 43 HG2 -0.01 0.14 0.22 -0.04 1.46 1.77 1iioA12 LYS 43 HG3 -0.01 -0.06 0.09 -0.04 1.46 1.45 1iioA12 LYS 43 HD2 -0.00 0.13 -0.07 -0.04 1.69 1.70 1iioA12 LYS 43 HD3 -0.01 -0.07 0.01 -0.04 1.68 1.57 1iioA12 LYS 43 HE2 -0.01 -0.01 0.06 -0.04 2.99 2.99 1iioA12 LYS 43 HE3 -0.00 -0.02 0.03 -0.04 2.99 2.96 1iioA12 SER 44 H -0.00 0.19 0.10 -0.55 8.46 8.19 1iioA12 SER 44 HA -0.00 0.14 0.78 -0.75 4.49 4.66 1iioA12 SER 44 HB2 -0.00 -0.05 0.21 -0.04 3.95 4.06 1iioA12 SER 44 HB3 -0.00 -0.02 0.08 -0.04 3.93 3.95 1iioA12 GLY 45 H -0.00 0.31 -0.01 -0.55 8.43 8.18 1iioA12 GLY 45 HA2 -0.00 0.04 0.29 -0.51 4.01 3.83 1iioA12 GLY 45 HA3 -0.00 0.03 0.70 -0.51 4.01 4.23 1iioA12 ASP 46 H -0.00 0.12 0.17 -0.55 8.40 8.14 1iioA12 ASP 46 HA -0.00 0.11 0.45 -0.75 4.63 4.44 1iioA12 ASP 46 HB2 -0.00 -0.03 0.11 -0.04 2.71 2.75 1iioA12 ASP 46 HB3 -0.00 0.03 0.01 -0.04 2.70 2.69 1iioA12 VAL 47 H -0.00 0.06 -0.09 -0.55 8.24 7.65 1iioA12 VAL 47 HA -0.00 0.09 0.43 -0.75 4.13 3.89 1iioA12 VAL 47 HB -0.00 -0.02 0.01 -0.04 2.12 2.07 1iioA12 VAL 47 HG13 -0.00 0.00 -0.14 -0.04 0.97 0.79 1iioA12 VAL 47 HG23 -0.00 -0.00 0.01 -0.04 0.95 0.92 1iioA12 GLU 48 H -0.00 0.23 0.13 -0.55 8.60 8.41 1iioA12 GLU 48 HA -0.01 0.07 0.79 -0.75 4.29 4.39 1iioA12 GLU 48 HB2 -0.01 -0.01 -0.01 -0.04 2.09 2.02 1iioA12 GLU 48 HB3 -0.01 -0.04 -0.06 -0.04 1.99 1.84 1iioA12 GLU 48 HG2 -0.01 -0.01 -0.07 -0.04 2.34 2.21 1iioA12 GLU 48 HG3 -0.00 0.11 -0.39 -0.04 2.34 2.01 1iioA12 LEU 49 H -0.01 0.20 -0.17 -0.55 8.37 7.84 1iioA12 LEU 49 HA -0.01 0.17 0.78 -0.75 4.35 4.54 1iioA12 LEU 49 HB2 -0.01 0.01 -0.09 -0.04 1.64 1.50 1iioA12 LEU 49 HB3 -0.01 0.02 -0.10 -0.04 1.64 1.51 1iioA12 LEU 49 HG -0.01 -0.04 -0.17 -0.04 1.64 1.38 1iioA12 LEU 49 HD13 -0.00 0.10 -0.04 -0.04 0.93 0.94 1iioA12 LEU 49 HD23 -0.00 0.02 -0.52 -0.04 0.89 0.35 1iioA12 LYS 50 H -0.02 0.19 0.13 -0.55 8.42 8.16 1iioA12 LYS 50 HA -0.03 0.21 0.43 -0.75 4.32 4.18 1iioA12 LYS 50 HB2 -0.03 -0.02 -0.01 -0.04 1.87 1.78 1iioA12 LYS 50 HB3 -0.02 0.13 -0.21 -0.04 1.79 1.65 1iioA12 LYS 50 HG2 -0.01 0.01 -0.30 -0.04 1.46 1.12 1iioA12 LYS 50 HG3 -0.02 -0.38 -0.22 -0.04 1.46 0.80 1iioA12 LYS 50 HD2 -0.02 0.04 -0.10 -0.04 1.69 1.57 1iioA12 LYS 50 HD3 -0.01 0.10 -0.22 -0.04 1.68 1.50 1iioA12 LYS 50 HE2 -0.01 0.01 -0.10 -0.04 2.99 2.85 1iioA12 LYS 50 HE3 -0.01 -0.19 -0.06 -0.04 2.99 2.69 1iioA12 ALA 51 H -0.04 0.29 0.08 -0.55 8.40 8.19 1iioA12 ALA 51 HA -0.05 0.11 0.58 -0.75 4.34 4.23 1iioA12 ALA 51 HB3 -0.06 0.05 0.06 -0.04 1.41 1.42 1iioA12 SER 52 H -0.02 0.11 -0.02 -0.55 8.46 7.98 1iioA12 SER 52 HA -0.01 0.15 0.35 -0.75 4.49 4.23 1iioA12 SER 52 HB2 -0.01 0.06 0.03 -0.04 3.95 3.99 1iioA12 SER 52 HB3 -0.01 -0.05 0.04 -0.04 3.93 3.87 1iioA12 ASP 53 H -0.01 -0.02 -0.24 -0.55 8.40 7.58 1iioA12 ASP 53 HA -0.00 0.17 0.42 -0.75 4.63 4.47 1iioA12 ASP 53 HB2 -0.01 -0.20 -0.04 -0.04 2.71 2.42 1iioA12 ASP 53 HB3 -0.00 0.13 -0.06 -0.04 2.70 2.72 1iioA12 ALA 54 H -0.01 -0.01 -0.21 -0.55 8.40 7.62 1iioA12 ALA 54 HA 0.00 0.20 0.65 -0.75 4.34 4.44 1iioA12 ALA 54 HB3 -0.01 -0.03 0.11 -0.04 1.41 1.44 1iioA12 GLY 55 H -0.02 0.13 0.08 -0.55 8.43 8.08 1iioA12 GLY 55 HA2 -0.01 -0.08 0.36 -0.51 4.01 3.77 1iioA12 GLY 55 HA3 -0.02 0.15 0.42 -0.51 4.01 4.05 1iioA12 GLN 56 H 0.01 0.13 -0.97 -0.55 8.47 7.09 1iioA12 GLN 56 HA 0.03 -0.02 0.26 -0.75 4.36 3.87 1iioA12 GLN 56 HB2 0.02 -0.07 -0.03 -0.04 2.15 2.03 1iioA12 GLN 56 HB3 0.01 0.09 0.04 -0.04 2.02 2.12 1iioA12 GLN 56 HG2 0.01 0.17 -0.05 -0.04 2.40 2.49 1iioA12 GLN 56 HG3 0.02 -0.05 -0.09 -0.04 2.39 2.23 1iioA12 GLN 56 HE21 0.01 0.69 0.25 -0.04 6.97 7.88 1iioA12 GLN 56 HE22 0.01 -0.15 0.06 -0.04 7.69 7.56 1iioA12 VAL 57 H 0.03 0.48 -0.35 -0.55 8.24 7.85 1iioA12 VAL 57 HA 0.04 0.01 0.37 -0.75 4.13 3.80 1iioA12 VAL 57 HB 0.04 -0.07 0.00 -0.04 2.12 2.05 1iioA12 VAL 57 HG13 0.02 -0.01 -0.03 -0.04 0.97 0.91 1iioA12 VAL 57 HG23 0.05 0.04 -0.06 -0.04 0.95 0.93 1iioA12 LEU 58 H 0.07 0.45 -0.17 -0.55 8.37 8.17 1iioA12 LEU 58 HA 0.15 -0.07 0.47 -0.75 4.35 4.14 1iioA12 LEU 58 HB2 0.15 0.04 0.11 -0.04 1.64 1.90 1iioA12 LEU 58 HB3 0.40 -0.04 0.02 -0.04 1.64 1.98 1iioA12 LEU 58 HG 0.07 0.05 0.10 -0.04 1.64 1.81 1iioA12 LEU 58 HD13 -0.17 -0.04 -0.00 -0.04 0.93 0.69 1iioA12 LEU 58 HD23 0.25 -0.01 -0.11 -0.04 0.89 0.98 1iioA12 THR 59 H 0.08 0.07 0.21 -0.55 8.28 8.09 1iioA12 THR 59 HA 0.07 0.20 0.50 -0.75 4.39 4.40 1iioA12 THR 59 HB 0.04 -0.11 0.13 -0.04 4.32 4.34 1iioA12 THR 59 HG23 0.03 0.06 0.07 -0.04 1.22 1.34 1iioA12 ALA 60 H 0.07 0.20 0.17 -0.55 8.40 8.29 1iioA12 ALA 60 HA 0.23 0.11 0.36 -0.75 4.34 4.28 1iioA12 ALA 60 HB3 0.04 0.02 0.11 -0.04 1.41 1.54 1iioA12 ASP 61 H 0.04 0.08 -0.21 -0.55 8.40 7.76 1iioA12 ASP 61 HA 0.00 0.08 0.36 -0.75 4.63 4.32 1iioA12 ASP 61 HB2 -0.01 0.05 0.06 -0.04 2.71 2.76 1iioA12 ASP 61 HB3 -0.01 -0.01 0.08 -0.04 2.70 2.73 1iioA12 ASP 62 H 0.09 0.42 -0.76 -0.55 8.40 7.61 1iioA12 ASP 62 HA -0.19 0.04 0.25 -0.75 4.63 3.98 1iioA12 ASP 62 HB2 0.22 0.21 -0.06 -0.04 2.71 3.04 1iioA12 ASP 62 HB3 -0.41 -0.08 0.06 -0.04 2.70 2.23 1iioA12 PHE 63 H 0.36 0.29 -0.79 -0.55 8.34 7.65 1iioA12 PHE 63 HA 0.20 -0.12 0.34 -0.75 4.62 4.29 1iioA12 PHE 63 HB2 0.07 0.08 0.11 -0.04 3.15 3.37 1iioA12 PHE 63 HB3 0.16 -0.04 0.00 -0.04 3.06 3.14 1iioA12 PHE 63 HD2 0.10 0.15 0.05 -0.04 7.28 7.53 1iioA12 PHE 63 HE2 0.04 -0.02 0.00 -0.04 7.38 7.36 1iioA12 PHE 63 HZ 0.02 -0.01 -0.00 -0.04 7.32 7.29 1iioA12 PRO 64 HA -0.12 0.01 0.38 -0.51 4.44 4.20 1iioA12 PRO 64 HB2 -0.10 0.00 0.13 -0.04 2.28 2.27 1iioA12 PRO 64 HB3 -0.04 -0.03 0.07 -0.04 2.02 1.98 1iioA12 PRO 64 HG2 -0.02 0.05 0.05 -0.04 2.03 2.07 1iioA12 PRO 64 HG3 0.03 -0.01 0.06 -0.04 2.03 2.07 1iioA12 PRO 64 HD2 0.15 0.37 -0.07 -0.04 3.68 4.08 1iioA12 PRO 64 HD3 0.25 0.02 0.09 -0.04 3.65 3.97 1iioA12 PHE 65 H 0.48 0.50 0.37 -0.55 8.34 9.14 1iioA12 PHE 65 HA 0.05 0.04 0.50 -0.75 4.62 4.45 1iioA12 PHE 65 HB2 0.19 0.21 0.23 -0.04 3.15 3.74 1iioA12 PHE 65 HB3 0.10 -0.06 -0.15 -0.04 3.06 2.91 1iioA12 PHE 65 HD2 0.06 0.04 -0.04 -0.04 7.28 7.30 1iioA12 PHE 65 HE2 0.03 -0.02 -0.09 -0.04 7.38 7.27 1iioA12 PHE 65 HZ 0.03 -0.03 -0.03 -0.04 7.32 7.25 1iioA12 LYS 66 H 0.11 0.13 0.12 -0.55 8.42 8.23 1iioA12 LYS 66 HA 0.01 0.09 0.45 -0.75 4.32 4.11 1iioA12 LYS 66 HB2 0.08 -0.06 0.25 -0.04 1.87 2.10 1iioA12 LYS 66 HB3 0.03 -0.02 0.18 -0.04 1.79 1.95 1iioA12 LYS 66 HG2 -0.03 0.05 0.11 -0.04 1.46 1.54 1iioA12 LYS 66 HG3 -0.00 -0.01 0.07 -0.04 1.46 1.48 1iioA12 LYS 66 HD2 -0.04 0.04 -0.04 -0.04 1.69 1.61 1iioA12 LYS 66 HD3 -0.04 0.03 0.00 -0.04 1.68 1.63 1iioA12 LYS 66 HE2 -0.02 0.01 -0.00 -0.04 2.99 2.93 1iioA12 LYS 66 HE3 -0.01 -0.01 0.02 -0.04 2.99 2.95 1iioA12 SER 67 H 0.08 0.74 0.36 -0.55 8.46 9.10 1iioA12 SER 67 HA 0.13 0.27 0.51 -0.75 4.49 4.65 1iioA12 SER 67 HB2 0.05 0.10 -0.02 -0.04 3.95 4.04 1iioA12 SER 67 HB3 0.05 -0.09 0.18 -0.04 3.93 4.03 1iioA12 ALA 68 H 0.06 0.17 0.12 -0.55 8.40 8.21 1iioA12 ALA 68 HA -0.02 0.06 0.27 -0.75 4.34 3.90 1iioA12 ALA 68 HB3 -0.00 0.03 0.03 -0.04 1.41 1.43 1iioA12 GLU 69 H 0.03 0.07 -0.42 -0.55 8.60 7.74 1iioA12 GLU 69 HA 0.01 0.05 0.39 -0.75 4.29 3.99 1iioA12 GLU 69 HB2 0.02 0.01 0.02 -0.04 2.09 2.10 1iioA12 GLU 69 HB3 0.02 -0.00 0.08 -0.04 1.99 2.05 1iioA12 GLU 69 HG2 0.04 -0.05 0.08 -0.04 2.34 2.38 1iioA12 GLU 69 HG3 0.04 0.07 0.06 -0.04 2.34 2.47 1iioA12 GLU 70 H 0.08 0.60 -0.03 -0.55 8.60 8.70 1iioA12 GLU 70 HA 0.07 0.04 0.55 -0.75 4.29 4.20 1iioA12 GLU 70 HB2 0.13 -0.04 0.11 -0.04 2.09 2.25 1iioA12 GLU 70 HB3 0.10 0.13 0.20 -0.04 1.99 2.37 1iioA12 GLU 70 HG2 0.25 0.05 -0.01 -0.04 2.34 2.60 1iioA12 GLU 70 HG3 0.50 0.05 -0.33 -0.04 2.34 2.51 1iioA12 VAL 71 H 0.04 0.42 -0.31 -0.55 8.24 7.83 1iioA12 VAL 71 HA -0.37 0.04 0.37 -0.75 4.13 3.42 1iioA12 VAL 71 HB -0.18 0.07 0.02 -0.04 2.12 1.99 1iioA12 VAL 71 HG13 -0.46 -0.02 -0.11 -0.04 0.97 0.35 1iioA12 VAL 71 HG23 -0.49 0.00 -0.14 -0.04 0.95 0.28 1iioA12 ALA 72 H -0.04 0.63 -0.24 -0.55 8.40 8.20 1iioA12 ALA 72 HA -0.05 -0.00 0.36 -0.75 4.34 3.90 1iioA12 ALA 72 HB3 -0.02 0.08 0.09 -0.04 1.41 1.52 1iioA12 ASP 73 H 0.01 0.45 -0.14 -0.55 8.40 8.18 1iioA12 ASP 73 HA 0.01 0.00 0.42 -0.75 4.63 4.31 1iioA12 ASP 73 HB2 0.04 0.08 0.13 -0.04 2.71 2.91 1iioA12 ASP 73 HB3 0.03 -0.02 0.01 -0.04 2.70 2.67 1iioA12 THR 74 H 0.05 0.65 -0.18 -0.55 8.28 8.25 1iioA12 THR 74 HA 0.07 0.02 0.37 -0.75 4.39 4.09 1iioA12 THR 74 HB 0.12 0.02 0.15 -0.04 4.32 4.57 1iioA12 THR 74 HG23 0.25 -0.01 -0.15 -0.04 1.22 1.27 1iioA12 ILE 75 H -0.02 0.61 -0.18 -0.55 8.25 8.11 1iioA12 ILE 75 HA 0.01 0.05 0.31 -0.75 4.18 3.80 1iioA12 ILE 75 HB -0.04 0.08 0.09 -0.04 1.89 1.98 1iioA12 ILE 75 HG12 -0.06 -0.05 -0.07 -0.04 1.49 1.27 1iioA12 ILE 75 HG13 -0.13 0.23 0.09 -0.04 1.21 1.36 1iioA12 ILE 75 HG23 -0.03 -0.02 -0.17 -0.04 0.93 0.67 1iioA12 ILE 75 HD13 -0.12 -0.03 -0.15 -0.04 0.88 0.54 1iioA12 VAL 76 H -0.01 0.49 -0.17 -0.55 8.24 8.01 1iioA12 VAL 76 HA -0.00 -0.04 0.33 -0.75 4.13 3.67 1iioA12 VAL 76 HB 0.00 -0.25 -0.00 -0.04 2.12 1.83 1iioA12 VAL 76 HG13 -0.01 -0.02 0.03 -0.04 0.97 0.93 1iioA12 VAL 76 HG23 0.01 0.02 0.08 -0.04 0.95 1.01 1iioA12 ASN 77 H 0.02 0.60 -0.28 -0.55 8.53 8.32 1iioA12 ASN 77 HA 0.01 0.23 0.28 -0.75 4.76 4.54 1iioA12 ASN 77 HB2 0.03 0.05 0.15 -0.04 2.88 3.07 1iioA12 ASN 77 HB3 0.02 -0.04 -0.04 -0.04 2.79 2.69 1iioA12 ASN 77 HD21 0.02 -0.11 -0.07 -0.04 7.03 6.83 1iioA12 ASN 77 HD22 0.03 -0.03 -0.09 -0.04 7.74 7.61 1iioA12 LYS 78 H 0.03 0.57 -0.07 -0.55 8.42 8.39 1iioA12 LYS 78 HA 0.02 0.06 0.45 -0.75 4.32 4.09 1iioA12 LYS 78 HB2 0.03 0.03 0.07 -0.04 1.87 1.96 1iioA12 LYS 78 HB3 0.03 -0.04 0.02 -0.04 1.79 1.76 1iioA12 LYS 78 HG2 0.03 -0.05 -0.01 -0.04 1.46 1.40 1iioA12 LYS 78 HG3 0.05 0.22 0.10 -0.04 1.46 1.79 1iioA12 LYS 78 HD2 0.07 -0.07 -0.06 -0.04 1.69 1.59 1iioA12 LYS 78 HD3 0.07 -0.03 -0.14 -0.04 1.68 1.54 1iioA12 LYS 78 HE2 0.05 0.06 -0.08 -0.04 2.99 2.98 1iioA12 LYS 78 HE3 0.04 0.01 -0.03 -0.04 2.99 2.97 1iioA12 ALA 79 H 0.01 0.64 -0.10 -0.55 8.40 8.41 1iioA12 ALA 79 HA 0.01 0.04 0.45 -0.75 4.34 4.08 1iioA12 ALA 79 HB3 0.00 -0.07 0.07 -0.04 1.41 1.37 1iioA12 GLY 80 H 0.01 0.41 -0.53 -0.55 8.43 7.77 1iioA12 GLY 80 HA2 0.00 0.04 0.27 -0.51 4.01 3.82 1iioA12 GLY 80 HA3 0.00 -0.02 0.55 -0.51 4.01 4.03 1iioA12 LEU 81 H 0.00 -0.01 -0.02 -0.55 8.37 7.80 1iioA12 LEU 81 HA 0.00 0.06 0.26 -0.75 4.35 3.92 1iioA12 LEU 81 HB2 0.00 -0.00 0.06 -0.04 1.64 1.66 1iioA12 LEU 81 HB3 0.00 -0.16 0.04 -0.04 1.64 1.49 1iioA12 LEU 81 HG 0.00 0.06 -0.04 -0.04 1.64 1.62 1iioA12 LEU 81 HD13 -0.00 -0.02 -0.09 -0.04 0.93 0.78 1iioA12 LEU 81 HD23 0.00 -0.01 -0.09 -0.04 0.89 0.74