============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TYR 9 0.840 -4.260 7.358 -1.236 -99.200 -91.000 TYR 10 0.840 -4.838 3.131 -7.348 -99.200 -91.000 PHE 28 1.000 0.585 -0.964 3.761 -99.200 -91.000 HIS 29 0.900 0.038 -7.468 4.219 -99.200 -91.000 TYR 35 0.840 10.132 2.778 2.290 -99.200 -91.000 HIS 36 0.900 7.029 -2.484 11.034 -99.200 -91.000 PHE 49 1.000 3.584 2.146 8.427 -99.200 -91.000 TYR 56 0.840 -4.028 -2.204 2.956 -99.200 -91.000 TYR 68 0.840 -6.899 6.827 -4.242 -99.200 -91.000 HIS 73 0.900 -3.723 11.350 -4.727 -99.200 -91.000 PHE 76 1.000 -10.963 9.116 -1.417 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ctrA12 GLY 1 HA2 0.01 -0.01 0.15 -0.51 4.01 3.65 2ctrA12 GLY 1 HA3 0.01 -0.10 0.22 -0.51 4.01 3.62 2ctrA12 SER 2 H 0.01 0.09 0.09 -0.55 8.46 8.10 2ctrA12 SER 2 HA 0.01 -0.00 0.33 -0.75 4.49 4.07 2ctrA12 SER 2 HB2 0.01 0.16 -0.26 -0.04 3.95 3.82 2ctrA12 SER 2 HB3 0.01 -0.03 0.22 -0.04 3.93 4.08 2ctrA12 SER 3 H 0.01 -0.02 -0.20 -0.55 8.46 7.71 2ctrA12 SER 3 HA 0.02 0.18 0.79 -0.75 4.49 4.72 2ctrA12 SER 3 HB2 0.01 0.06 -0.08 -0.04 3.95 3.90 2ctrA12 SER 3 HB3 0.01 -0.01 -0.02 -0.04 3.93 3.88 2ctrA12 GLY 4 H 0.02 0.07 0.10 -0.55 8.43 8.08 2ctrA12 GLY 4 HA2 0.02 0.06 0.32 -0.51 4.01 3.90 2ctrA12 GLY 4 HA3 0.02 0.04 0.34 -0.51 4.01 3.91 2ctrA12 SER 5 H 0.01 0.17 0.16 -0.55 8.46 8.26 2ctrA12 SER 5 HA 0.00 0.19 0.76 -0.75 4.49 4.68 2ctrA12 SER 5 HB2 0.00 -0.03 -0.02 -0.04 3.95 3.85 2ctrA12 SER 5 HB3 -0.01 -0.01 0.08 -0.04 3.93 3.95 2ctrA12 SER 6 H -0.01 0.24 0.17 -0.55 8.46 8.32 2ctrA12 SER 6 HA -0.01 0.14 0.63 -0.75 4.49 4.49 2ctrA12 SER 6 HB2 -0.01 0.02 -0.08 -0.04 3.95 3.84 2ctrA12 SER 6 HB3 -0.01 -0.02 0.00 -0.04 3.93 3.86 2ctrA12 GLY 7 H -0.05 0.19 -0.07 -0.55 8.43 7.96 2ctrA12 GLY 7 HA2 -0.06 0.10 0.33 -0.51 4.01 3.86 2ctrA12 GLY 7 HA3 -0.14 0.07 0.56 -0.51 4.01 3.99 2ctrA12 SER 8 H -0.27 0.15 0.04 -0.55 8.46 7.84 2ctrA12 SER 8 HA -1.09 0.15 0.55 -0.75 4.49 3.35 2ctrA12 SER 8 HB2 -0.13 0.03 0.06 -0.04 3.95 3.87 2ctrA12 SER 8 HB3 -0.37 0.04 0.11 -0.04 3.93 3.66 2ctrA12 TYR 9 H -0.33 0.23 0.20 -0.55 8.29 7.84 2ctrA12 TYR 9 HA -0.11 0.12 0.38 -0.75 4.56 4.19 2ctrA12 TYR 9 HB2 -0.49 -0.05 0.16 -0.04 3.06 2.64 2ctrA12 TYR 9 HB3 -0.33 0.06 0.04 -0.04 2.98 2.71 2ctrA12 TYR 9 HD2 -1.15 0.01 0.09 -0.04 7.15 6.06 2ctrA12 TYR 9 HE2 -0.54 0.03 0.01 -0.04 6.85 6.31 2ctrA12 TYR 10 H -0.21 0.14 -0.13 -0.55 8.29 7.54 2ctrA12 TYR 10 HA 0.09 0.03 0.30 -0.75 4.56 4.22 2ctrA12 TYR 10 HB2 0.04 -0.10 -0.05 -0.04 3.06 2.91 2ctrA12 TYR 10 HB3 0.05 0.38 0.01 -0.04 2.98 3.37 2ctrA12 TYR 10 HD2 0.05 -0.05 -0.06 -0.04 7.15 7.05 2ctrA12 TYR 10 HE2 -0.00 0.05 -0.00 -0.04 6.85 6.86 2ctrA12 ASP 11 H 0.09 0.22 -0.69 -0.55 8.40 7.47 2ctrA12 ASP 11 HA 0.07 0.08 0.50 -0.75 4.63 4.52 2ctrA12 ASP 11 HB2 0.01 -0.14 0.03 -0.04 2.71 2.57 2ctrA12 ASP 11 HB3 -0.01 -0.05 -0.00 -0.04 2.70 2.59 2ctrA12 ILE 12 H 0.03 0.35 0.05 -0.55 8.25 8.14 2ctrA12 ILE 12 HA 0.00 0.02 0.34 -0.75 4.18 3.79 2ctrA12 ILE 12 HB 0.02 0.01 0.08 -0.04 1.89 1.95 2ctrA12 ILE 12 HG12 -0.01 -0.05 -0.04 -0.04 1.49 1.36 2ctrA12 ILE 12 HG13 0.01 -0.02 -0.18 -0.04 1.21 0.98 2ctrA12 ILE 12 HG23 -0.06 -0.00 -0.22 -0.04 0.93 0.60 2ctrA12 ILE 12 HD13 0.08 0.01 -0.06 -0.04 0.88 0.86 2ctrA12 LEU 13 H 0.06 0.60 -0.21 -0.55 8.37 8.27 2ctrA12 LEU 13 HA 0.08 0.08 0.51 -0.75 4.35 4.27 2ctrA12 LEU 13 HB2 0.10 -0.07 -0.08 -0.04 1.64 1.56 2ctrA12 LEU 13 HB3 0.13 -0.01 -0.15 -0.04 1.64 1.57 2ctrA12 LEU 13 HG -0.07 -0.02 -0.10 -0.04 1.64 1.41 2ctrA12 LEU 13 HD13 -0.04 -0.03 -0.23 -0.04 0.93 0.59 2ctrA12 LEU 13 HD23 -0.16 0.05 -0.02 -0.04 0.89 0.72 2ctrA12 GLY 14 H 0.11 0.31 -0.15 -0.55 8.43 8.15 2ctrA12 GLY 14 HA2 0.08 0.03 0.33 -0.51 4.01 3.94 2ctrA12 GLY 14 HA3 0.08 0.13 0.79 -0.51 4.01 4.51 2ctrA12 VAL 15 H 0.15 0.30 0.23 -0.55 8.24 8.37 2ctrA12 VAL 15 HA 0.07 0.21 0.92 -0.75 4.13 4.57 2ctrA12 VAL 15 HB 0.11 -0.01 -0.04 -0.04 2.12 2.15 2ctrA12 VAL 15 HG13 0.12 0.02 -0.28 -0.04 0.97 0.78 2ctrA12 VAL 15 HG23 0.28 -0.03 -0.06 -0.04 0.95 1.11 2ctrA12 PRO 16 HA -0.08 0.12 0.42 -0.51 4.44 4.39 2ctrA12 PRO 16 HB2 -0.08 -0.14 -0.01 -0.04 2.28 2.00 2ctrA12 PRO 16 HB3 -0.04 0.12 0.09 -0.04 2.02 2.14 2ctrA12 PRO 16 HG2 -0.03 -0.08 0.01 -0.04 2.03 1.89 2ctrA12 PRO 16 HG3 -0.01 0.10 0.04 -0.04 2.03 2.12 2ctrA12 PRO 16 HD2 0.03 0.06 0.20 -0.04 3.68 3.93 2ctrA12 PRO 16 HD3 0.02 0.25 0.18 -0.04 3.65 4.06 2ctrA12 LYS 17 H -0.22 0.17 0.16 -0.55 8.42 7.97 2ctrA12 LYS 17 HA -1.23 0.11 0.40 -0.75 4.32 2.85 2ctrA12 LYS 17 HB2 -0.18 -0.01 0.06 -0.04 1.87 1.70 2ctrA12 LYS 17 HB3 -0.26 0.08 0.10 -0.04 1.79 1.67 2ctrA12 LYS 17 HG2 -0.17 -0.05 0.12 -0.04 1.46 1.32 2ctrA12 LYS 17 HG3 -0.12 0.04 0.05 -0.04 1.46 1.39 2ctrA12 LYS 17 HD2 -0.11 0.04 0.05 -0.04 1.69 1.63 2ctrA12 LYS 17 HD3 -0.64 0.01 -0.01 -0.04 1.68 1.00 2ctrA12 LYS 17 HE2 -0.03 0.02 0.01 -0.04 2.99 2.95 2ctrA12 LYS 17 HE3 0.10 -0.06 -0.01 -0.04 2.99 2.98 2ctrA12 SER 18 H -0.15 -0.03 -0.39 -0.55 8.46 7.34 2ctrA12 SER 18 HA -0.07 0.28 0.77 -0.75 4.49 4.71 2ctrA12 SER 18 HB2 -0.07 -0.03 -0.03 -0.04 3.95 3.78 2ctrA12 SER 18 HB3 -0.05 -0.03 -0.01 -0.04 3.93 3.81 2ctrA12 ALA 19 H -0.12 0.45 -0.54 -0.55 8.40 7.65 2ctrA12 ALA 19 HA -0.00 -0.07 0.36 -0.75 4.34 3.87 2ctrA12 ALA 19 HB3 0.04 0.03 -0.01 -0.04 1.41 1.44 2ctrA12 SER 20 H 0.02 0.05 0.22 -0.55 8.46 8.20 2ctrA12 SER 20 HA 0.02 0.24 0.59 -0.75 4.49 4.59 2ctrA12 SER 20 HB2 0.02 -0.08 0.18 -0.04 3.95 4.03 2ctrA12 SER 20 HB3 0.02 -0.04 0.14 -0.04 3.93 4.00 2ctrA12 GLU 21 H 0.02 0.23 0.19 -0.55 8.60 8.50 2ctrA12 GLU 21 HA 0.04 0.22 0.37 -0.75 4.29 4.17 2ctrA12 GLU 21 HB2 0.02 0.11 0.16 -0.04 2.09 2.34 2ctrA12 GLU 21 HB3 0.02 -0.08 0.13 -0.04 1.99 2.03 2ctrA12 GLU 21 HG2 0.05 -0.06 -0.23 -0.04 2.34 2.07 2ctrA12 GLU 21 HG3 0.03 0.16 0.09 -0.04 2.34 2.58 2ctrA12 ARG 22 H 0.03 0.02 -0.49 -0.55 8.46 7.46 2ctrA12 ARG 22 HA 0.02 0.12 0.48 -0.75 4.34 4.21 2ctrA12 ARG 22 HB2 0.01 0.04 0.05 -0.04 1.90 1.96 2ctrA12 ARG 22 HB3 0.01 -0.05 0.05 -0.04 1.80 1.77 2ctrA12 ARG 22 HG2 0.01 0.02 -0.37 -0.04 1.67 1.29 2ctrA12 ARG 22 HG3 -0.01 0.02 0.00 -0.04 1.67 1.63 2ctrA12 ARG 22 HD2 0.01 -0.02 -0.03 -0.04 3.22 3.14 2ctrA12 ARG 22 HD3 0.00 0.03 -0.05 -0.04 3.22 3.16 2ctrA12 GLN 23 H 0.04 0.19 -0.10 -0.55 8.47 8.05 2ctrA12 GLN 23 HA 0.04 0.08 0.46 -0.75 4.36 4.18 2ctrA12 GLN 23 HB2 0.05 0.04 0.14 -0.04 2.15 2.33 2ctrA12 GLN 23 HB3 0.05 0.06 0.07 -0.04 2.02 2.16 2ctrA12 GLN 23 HG2 0.02 0.07 0.05 -0.04 2.40 2.50 2ctrA12 GLN 23 HG3 0.02 -0.09 0.14 -0.04 2.39 2.43 2ctrA12 GLN 23 HE21 0.01 0.01 0.05 -0.04 6.97 7.00 2ctrA12 GLN 23 HE22 0.01 0.05 0.03 -0.04 7.69 7.74 2ctrA12 ILE 24 H 0.09 0.52 -0.30 -0.55 8.25 8.01 2ctrA12 ILE 24 HA 0.17 0.06 0.36 -0.75 4.18 4.01 2ctrA12 ILE 24 HB 0.13 0.09 0.05 -0.04 1.89 2.12 2ctrA12 ILE 24 HG12 0.17 -0.04 -0.11 -0.04 1.49 1.47 2ctrA12 ILE 24 HG13 0.11 -0.12 -0.25 -0.04 1.21 0.91 2ctrA12 ILE 24 HG23 0.15 -0.01 -0.23 -0.04 0.93 0.80 2ctrA12 ILE 24 HD13 0.07 0.07 -0.14 -0.04 0.88 0.84 2ctrA12 LYS 25 H 0.21 0.51 -0.04 -0.55 8.42 8.55 2ctrA12 LYS 25 HA 0.34 0.02 0.36 -0.75 4.32 4.28 2ctrA12 LYS 25 HB2 -0.07 -0.04 0.05 -0.04 1.87 1.77 2ctrA12 LYS 25 HB3 0.37 0.05 0.12 -0.04 1.79 2.29 2ctrA12 LYS 25 HG2 0.05 0.06 0.25 -0.04 1.46 1.77 2ctrA12 LYS 25 HG3 -0.14 -0.00 -0.09 -0.04 1.46 1.19 2ctrA12 LYS 25 HD2 0.09 0.07 -0.04 -0.04 1.69 1.77 2ctrA12 LYS 25 HD3 0.00 -0.11 -0.04 -0.04 1.68 1.49 2ctrA12 LYS 25 HE2 -0.11 -0.01 -0.03 -0.04 2.99 2.79 2ctrA12 LYS 25 HE3 0.07 -0.00 -0.01 -0.04 2.99 3.01 2ctrA12 LYS 26 H 0.04 0.32 -0.54 -0.55 8.42 7.69 2ctrA12 LYS 26 HA -0.10 0.01 0.45 -0.75 4.32 3.92 2ctrA12 LYS 26 HB2 0.03 0.06 0.22 -0.04 1.87 2.13 2ctrA12 LYS 26 HB3 0.01 -0.04 -0.02 -0.04 1.79 1.70 2ctrA12 LYS 26 HG2 -0.07 -0.05 0.07 -0.04 1.46 1.37 2ctrA12 LYS 26 HG3 -0.01 -0.10 -0.04 -0.04 1.46 1.27 2ctrA12 LYS 26 HD2 -0.01 -0.02 -0.01 -0.04 1.69 1.61 2ctrA12 LYS 26 HD3 -0.05 -0.02 0.03 -0.04 1.68 1.61 2ctrA12 LYS 26 HE2 -0.09 -0.01 -0.02 -0.04 2.99 2.83 2ctrA12 LYS 26 HE3 -0.03 -0.03 -0.01 -0.04 2.99 2.88 2ctrA12 ALA 27 H 0.10 0.54 -0.11 -0.55 8.40 8.39 2ctrA12 ALA 27 HA 0.10 0.01 0.39 -0.75 4.34 4.08 2ctrA12 ALA 27 HB3 0.12 0.07 -0.01 -0.04 1.41 1.56 2ctrA12 PHE 28 H 0.27 0.52 -0.30 -0.55 8.34 8.28 2ctrA12 PHE 28 HA 0.07 0.07 0.46 -0.75 4.62 4.47 2ctrA12 PHE 28 HB2 0.11 0.01 0.02 -0.04 3.15 3.25 2ctrA12 PHE 28 HB3 -0.03 0.02 0.09 -0.04 3.06 3.10 2ctrA12 PHE 28 HD2 -0.67 -0.01 -0.02 -0.04 7.28 6.54 2ctrA12 PHE 28 HE2 -0.08 -0.03 -0.11 -0.04 7.38 7.12 2ctrA12 PHE 28 HZ 0.08 -0.03 -0.07 -0.04 7.32 7.26 2ctrA12 HIS 29 H 0.13 0.64 -0.07 -0.55 8.41 8.56 2ctrA12 HIS 29 HA -0.48 -0.05 0.32 -0.75 4.63 3.66 2ctrA12 HIS 29 HB2 -0.08 0.18 0.27 -0.04 3.26 3.59 2ctrA12 HIS 29 HB3 -0.11 -0.05 -0.01 -0.04 3.20 2.99 2ctrA12 HIS 29 HD2 -0.08 -0.02 -0.02 -0.04 6.97 6.81 2ctrA12 HIS 29 HE1 -0.11 -0.04 -0.01 -0.04 7.75 7.55 2ctrA12 LYS 30 H 0.08 0.46 -0.19 -0.55 8.42 8.21 2ctrA12 LYS 30 HA 0.01 -0.03 0.36 -0.75 4.32 3.91 2ctrA12 LYS 30 HB2 0.04 -0.05 0.02 -0.04 1.87 1.85 2ctrA12 LYS 30 HB3 0.04 -0.02 0.11 -0.04 1.79 1.87 2ctrA12 LYS 30 HG2 0.08 0.19 0.09 -0.04 1.46 1.78 2ctrA12 LYS 30 HG3 0.09 0.05 0.06 -0.04 1.46 1.63 2ctrA12 LYS 30 HD2 0.07 0.05 0.07 -0.04 1.69 1.84 2ctrA12 LYS 30 HD3 0.05 -0.08 0.01 -0.04 1.68 1.62 2ctrA12 LYS 30 HE2 0.04 -0.06 -0.02 -0.04 2.99 2.91 2ctrA12 LYS 30 HE3 0.06 0.07 -0.25 -0.04 2.99 2.83 2ctrA12 LEU 31 H 0.11 0.39 -0.28 -0.55 8.37 8.04 2ctrA12 LEU 31 HA 0.18 -0.03 0.42 -0.75 4.35 4.17 2ctrA12 LEU 31 HB2 0.32 0.11 0.32 -0.04 1.64 2.34 2ctrA12 LEU 31 HB3 0.32 -0.10 0.03 -0.04 1.64 1.84 2ctrA12 LEU 31 HG 0.17 0.21 0.21 -0.04 1.64 2.19 2ctrA12 LEU 31 HD13 0.19 -0.00 0.07 -0.04 0.93 1.14 2ctrA12 LEU 31 HD23 0.22 -0.03 0.06 -0.04 0.89 1.09 2ctrA12 ALA 32 H 0.04 0.72 0.03 -0.55 8.40 8.65 2ctrA12 ALA 32 HA 0.18 -0.05 0.23 -0.75 4.34 3.94 2ctrA12 ALA 32 HB3 -0.39 0.03 0.01 -0.04 1.41 1.02 2ctrA12 MET 33 H -0.04 0.41 -0.73 -0.55 8.47 7.56 2ctrA12 MET 33 HA 0.06 -0.07 0.49 -0.75 4.52 4.26 2ctrA12 MET 33 HB2 -0.01 0.27 0.22 -0.04 2.15 2.58 2ctrA12 MET 33 HB3 -0.02 -0.10 0.07 -0.04 2.03 1.93 2ctrA12 MET 33 HG2 -0.06 0.37 0.07 -0.04 2.63 2.97 2ctrA12 MET 33 HG3 -0.03 -0.08 0.01 -0.04 2.56 2.42 2ctrA12 MET 33 HE3 -0.18 0.04 -0.04 -0.04 2.10 1.88 2ctrA12 LYS 34 H 0.01 0.53 0.21 -0.55 8.42 8.63 2ctrA12 LYS 34 HA -0.11 -0.01 0.47 -0.75 4.32 3.92 2ctrA12 LYS 34 HB2 -0.06 -0.00 0.16 -0.04 1.87 1.93 2ctrA12 LYS 34 HB3 -0.08 0.06 0.15 -0.04 1.79 1.88 2ctrA12 LYS 34 HG2 -0.50 -0.03 0.01 -0.04 1.46 0.90 2ctrA12 LYS 34 HG3 -0.17 -0.04 0.07 -0.04 1.46 1.28 2ctrA12 LYS 34 HD2 -0.06 0.00 0.00 -0.04 1.69 1.59 2ctrA12 LYS 34 HD3 -0.34 0.02 -0.05 -0.04 1.68 1.26 2ctrA12 LYS 34 HE2 -0.14 -0.02 -0.00 -0.04 2.99 2.79 2ctrA12 LYS 34 HE3 -0.04 0.00 -0.02 -0.04 2.99 2.89 2ctrA12 TYR 35 H 0.13 0.56 -0.40 -0.55 8.29 8.03 2ctrA12 TYR 35 HA 0.04 0.12 0.80 -0.75 4.56 4.77 2ctrA12 TYR 35 HB2 0.14 0.02 -0.11 -0.04 3.06 3.07 2ctrA12 TYR 35 HB3 0.13 -0.08 0.13 -0.04 2.98 3.12 2ctrA12 TYR 35 HD2 0.08 -0.01 -0.06 -0.04 7.15 7.12 2ctrA12 TYR 35 HE2 0.05 -0.00 -0.05 -0.04 6.85 6.81 2ctrA12 HIS 36 H 0.05 0.31 -0.41 -0.55 8.41 7.82 2ctrA12 HIS 36 HA -0.37 0.09 0.58 -0.75 4.63 4.17 2ctrA12 HIS 36 HB2 -0.16 0.21 0.42 -0.04 3.26 3.70 2ctrA12 HIS 36 HB3 -0.13 -0.30 0.26 -0.04 3.20 2.99 2ctrA12 HIS 36 HD2 -0.20 0.02 -0.07 -0.04 6.97 6.67 2ctrA12 HIS 36 HE1 -0.16 0.02 -0.02 -0.04 7.75 7.55 2ctrA12 PRO 37 HA 0.05 0.12 0.38 -0.51 4.44 4.48 2ctrA12 PRO 37 HB2 0.05 0.02 0.10 -0.04 2.28 2.41 2ctrA12 PRO 37 HB3 0.07 -0.00 0.15 -0.04 2.02 2.20 2ctrA12 PRO 37 HG2 -0.04 0.00 0.01 -0.04 2.03 1.96 2ctrA12 PRO 37 HG3 -0.05 0.04 0.09 -0.04 2.03 2.07 2ctrA12 PRO 37 HD2 -0.79 0.04 0.26 -0.04 3.68 3.15 2ctrA12 PRO 37 HD3 -0.56 0.28 0.29 -0.04 3.65 3.62 2ctrA12 ASP 38 H 0.28 -0.08 -0.75 -0.55 8.40 7.29 2ctrA12 ASP 38 HA -0.03 0.22 0.80 -0.75 4.63 4.87 2ctrA12 ASP 38 HB2 -0.65 -0.05 0.04 -0.04 2.71 2.00 2ctrA12 ASP 38 HB3 -0.24 0.03 -0.07 -0.04 2.70 2.38 2ctrA12 LYS 39 H -0.16 -0.01 -0.00 -0.55 8.42 7.69 2ctrA12 LYS 39 HA -0.10 0.14 0.67 -0.75 4.32 4.27 2ctrA12 LYS 39 HB2 -0.10 0.10 0.16 -0.04 1.87 1.99 2ctrA12 LYS 39 HB3 -0.09 -0.00 0.04 -0.04 1.79 1.70 2ctrA12 LYS 39 HG2 -0.31 -0.10 -0.06 -0.04 1.46 0.95 2ctrA12 LYS 39 HG3 -0.18 0.02 0.04 -0.04 1.46 1.30 2ctrA12 LYS 39 HD2 -0.10 0.04 0.03 -0.04 1.69 1.62 2ctrA12 LYS 39 HD3 -0.14 -0.02 -0.03 -0.04 1.68 1.45 2ctrA12 LYS 39 HE2 -0.08 0.03 0.01 -0.04 2.99 2.91 2ctrA12 LYS 39 HE3 -0.07 -0.02 0.01 -0.04 2.99 2.87 2ctrA12 ASN 40 H -0.01 0.48 0.08 -0.55 8.53 8.53 2ctrA12 ASN 40 HA -0.03 0.03 0.57 -0.75 4.76 4.58 2ctrA12 ASN 40 HB2 -0.00 0.12 0.02 -0.04 2.88 2.98 2ctrA12 ASN 40 HB3 0.03 -0.08 0.00 -0.04 2.79 2.70 2ctrA12 ASN 40 HD21 -0.06 0.15 0.14 -0.04 7.03 7.22 2ctrA12 ASN 40 HD22 -0.08 -0.08 0.05 -0.04 7.74 7.59 2ctrA12 LYS 41 H -0.01 0.18 0.12 -0.55 8.42 8.16 2ctrA12 LYS 41 HA -0.00 0.21 0.56 -0.75 4.32 4.34 2ctrA12 LYS 41 HB2 -0.01 0.08 0.10 -0.04 1.87 2.00 2ctrA12 LYS 41 HB3 -0.01 -0.04 0.22 -0.04 1.79 1.91 2ctrA12 LYS 41 HG2 -0.00 -0.03 0.06 -0.04 1.46 1.45 2ctrA12 LYS 41 HG3 -0.01 0.06 0.00 -0.04 1.46 1.47 2ctrA12 LYS 41 HD2 -0.01 0.02 0.03 -0.04 1.69 1.68 2ctrA12 LYS 41 HD3 -0.01 -0.02 0.06 -0.04 1.68 1.67 2ctrA12 LYS 41 HE2 -0.00 0.01 0.01 -0.04 2.99 2.97 2ctrA12 LYS 41 HE3 -0.01 -0.02 0.02 -0.04 2.99 2.95 2ctrA12 SER 42 H 0.02 0.43 -0.61 -0.55 8.46 7.75 2ctrA12 SER 42 HA 0.02 0.26 0.86 -0.75 4.49 4.87 2ctrA12 SER 42 HB2 0.02 0.07 -0.19 -0.04 3.95 3.81 2ctrA12 SER 42 HB3 0.04 -0.13 -0.02 -0.04 3.93 3.78 2ctrA12 PRO 43 HA 0.04 0.15 0.45 -0.51 4.44 4.57 2ctrA12 PRO 43 HB2 0.03 0.05 -0.01 -0.04 2.28 2.30 2ctrA12 PRO 43 HB3 0.02 0.08 0.10 -0.04 2.02 2.18 2ctrA12 PRO 43 HG2 0.03 -0.01 0.11 -0.04 2.03 2.11 2ctrA12 PRO 43 HG3 0.02 0.10 0.09 -0.04 2.03 2.20 2ctrA12 PRO 43 HD2 0.03 0.09 0.26 -0.04 3.68 4.02 2ctrA12 PRO 43 HD3 0.02 0.24 0.17 -0.04 3.65 4.04 2ctrA12 ASP 44 H 0.05 0.16 -0.09 -0.55 8.40 7.97 2ctrA12 ASP 44 HA 0.05 0.12 0.45 -0.75 4.63 4.50 2ctrA12 ASP 44 HB2 0.06 0.04 0.05 -0.04 2.71 2.82 2ctrA12 ASP 44 HB3 0.05 0.02 0.09 -0.04 2.70 2.82 2ctrA12 ALA 45 H 0.08 0.07 -0.38 -0.55 8.40 7.62 2ctrA12 ALA 45 HA 0.26 0.04 0.35 -0.75 4.34 4.23 2ctrA12 ALA 45 HB3 0.10 0.10 -0.03 -0.04 1.41 1.54 2ctrA12 GLU 46 H 0.09 0.28 -0.26 -0.55 8.60 8.16 2ctrA12 GLU 46 HA 0.15 0.06 0.36 -0.75 4.29 4.10 2ctrA12 GLU 46 HB2 0.07 0.05 0.15 -0.04 2.09 2.32 2ctrA12 GLU 46 HB3 0.07 0.15 0.10 -0.04 1.99 2.27 2ctrA12 GLU 46 HG2 0.09 -0.02 -0.14 -0.04 2.34 2.23 2ctrA12 GLU 46 HG3 0.10 -0.01 0.08 -0.04 2.34 2.46 2ctrA12 ALA 47 H 0.08 0.24 -0.53 -0.55 8.40 7.65 2ctrA12 ALA 47 HA 0.04 0.04 0.49 -0.75 4.34 4.16 2ctrA12 ALA 47 HB3 0.03 0.03 0.09 -0.04 1.41 1.52 2ctrA12 LYS 48 H 0.07 0.50 0.07 -0.55 8.42 8.51 2ctrA12 LYS 48 HA -0.08 -0.00 0.36 -0.75 4.32 3.84 2ctrA12 LYS 48 HB2 0.11 0.14 0.22 -0.04 1.87 2.30 2ctrA12 LYS 48 HB3 -0.64 -0.01 -0.01 -0.04 1.79 1.09 2ctrA12 LYS 48 HG2 0.04 0.04 0.03 -0.04 1.46 1.53 2ctrA12 LYS 48 HG3 0.15 -0.01 -0.03 -0.04 1.46 1.53 2ctrA12 LYS 48 HD2 -0.16 -0.04 0.03 -0.04 1.69 1.48 2ctrA12 LYS 48 HD3 -0.03 -0.02 -0.03 -0.04 1.68 1.56 2ctrA12 LYS 48 HE2 -0.80 0.03 -0.04 -0.04 2.99 2.13 2ctrA12 LYS 48 HE3 -0.18 0.01 -0.04 -0.04 2.99 2.74 2ctrA12 PHE 49 H 0.21 0.68 -0.11 -0.55 8.34 8.57 2ctrA12 PHE 49 HA 0.01 -0.05 0.38 -0.75 4.62 4.21 2ctrA12 PHE 49 HB2 0.08 0.35 0.13 -0.04 3.15 3.67 2ctrA12 PHE 49 HB3 0.03 0.14 0.11 -0.04 3.06 3.29 2ctrA12 PHE 49 HD2 0.06 0.03 0.01 -0.04 7.28 7.35 2ctrA12 PHE 49 HE2 0.06 -0.01 -0.01 -0.04 7.38 7.38 2ctrA12 PHE 49 HZ -0.03 -0.01 -0.01 -0.04 7.32 7.23 2ctrA12 ARG 50 H 0.02 0.43 -0.49 -0.55 8.46 7.86 2ctrA12 ARG 50 HA -0.29 -0.05 0.42 -0.75 4.34 3.66 2ctrA12 ARG 50 HB2 -0.01 0.11 0.25 -0.04 1.90 2.20 2ctrA12 ARG 50 HB3 -0.05 0.14 0.13 -0.04 1.80 1.98 2ctrA12 ARG 50 HG2 -0.03 -0.03 0.06 -0.04 1.67 1.63 2ctrA12 ARG 50 HG3 -0.08 -0.06 0.09 -0.04 1.67 1.58 2ctrA12 ARG 50 HD2 -0.12 -0.07 0.12 -0.04 3.22 3.11 2ctrA12 ARG 50 HD3 -0.04 0.06 0.08 -0.04 3.22 3.28 2ctrA12 GLU 51 H -0.12 0.61 -0.42 -0.55 8.60 8.12 2ctrA12 GLU 51 HA -0.11 0.09 0.77 -0.75 4.29 4.29 2ctrA12 GLU 51 HB2 -0.09 0.21 0.15 -0.04 2.09 2.33 2ctrA12 GLU 51 HB3 -0.06 -0.07 -0.03 -0.04 1.99 1.79 2ctrA12 GLU 51 HG2 -0.04 0.03 -0.08 -0.04 2.34 2.21 2ctrA12 GLU 51 HG3 -0.02 -0.03 -0.02 -0.04 2.34 2.22 2ctrA12 ILE 52 H -0.16 0.35 0.02 -0.55 8.25 7.92 2ctrA12 ILE 52 HA -0.18 0.06 0.38 -0.75 4.18 3.69 2ctrA12 ILE 52 HB 0.22 0.01 0.10 -0.04 1.89 2.18 2ctrA12 ILE 52 HG12 -0.11 0.02 -0.08 -0.04 1.49 1.28 2ctrA12 ILE 52 HG13 -0.05 0.12 -0.16 -0.04 1.21 1.09 2ctrA12 ILE 52 HG23 0.20 -0.00 -0.06 -0.04 0.93 1.03 2ctrA12 ILE 52 HD13 -0.03 0.00 -0.15 -0.04 0.88 0.66 2ctrA12 ALA 53 H -0.49 0.71 0.02 -0.55 8.40 8.10 2ctrA12 ALA 53 HA -0.62 0.03 0.39 -0.75 4.34 3.39 2ctrA12 ALA 53 HB3 -0.49 0.05 0.06 -0.04 1.41 0.99 2ctrA12 GLU 54 H -0.33 0.31 -0.14 -0.55 8.60 7.89 2ctrA12 GLU 54 HA -0.25 -0.01 0.31 -0.75 4.29 3.59 2ctrA12 GLU 54 HB2 -0.18 0.06 0.15 -0.04 2.09 2.09 2ctrA12 GLU 54 HB3 -0.21 0.09 0.10 -0.04 1.99 1.93 2ctrA12 GLU 54 HG2 -0.07 0.03 -0.01 -0.04 2.34 2.26 2ctrA12 GLU 54 HG3 -0.29 -0.03 -0.26 -0.04 2.34 1.72 2ctrA12 ALA 55 H -0.42 0.33 -0.65 -0.55 8.40 7.11 2ctrA12 ALA 55 HA -1.88 -0.03 0.40 -0.75 4.34 2.07 2ctrA12 ALA 55 HB3 -0.22 0.05 0.09 -0.04 1.41 1.30 2ctrA12 TYR 56 H -0.52 0.55 -0.10 -0.55 8.29 7.67 2ctrA12 TYR 56 HA -0.32 -0.02 0.37 -0.75 4.56 3.84 2ctrA12 TYR 56 HB2 -0.83 0.01 0.04 -0.04 3.06 2.24 2ctrA12 TYR 56 HB3 -0.88 0.12 0.18 -0.04 2.98 2.37 2ctrA12 TYR 56 HD2 0.08 0.03 -0.25 -0.04 7.15 6.97 2ctrA12 TYR 56 HE2 0.14 -0.04 -0.10 -0.04 6.85 6.81 2ctrA12 GLU 57 H -0.21 0.74 -0.07 -0.55 8.60 8.52 2ctrA12 GLU 57 HA -0.12 -0.04 0.29 -0.75 4.29 3.67 2ctrA12 GLU 57 HB2 -0.23 0.23 0.08 -0.04 2.09 2.14 2ctrA12 GLU 57 HB3 -0.11 -0.05 0.00 -0.04 1.99 1.79 2ctrA12 GLU 57 HG2 -0.11 0.15 -0.30 -0.04 2.34 2.04 2ctrA12 GLU 57 HG3 -0.08 -0.02 -0.07 -0.04 2.34 2.12 2ctrA12 THR 58 H -0.49 0.38 -0.60 -0.55 8.28 7.02 2ctrA12 THR 58 HA -0.21 -0.01 0.52 -0.75 4.39 3.93 2ctrA12 THR 58 HB -0.76 0.12 0.13 -0.04 4.32 3.76 2ctrA12 THR 58 HG23 -0.51 -0.03 -0.14 -0.04 1.22 0.49 2ctrA12 LEU 59 H -0.46 0.40 0.07 -0.55 8.37 7.84 2ctrA12 LEU 59 HA -0.14 0.05 0.47 -0.75 4.35 3.97 2ctrA12 LEU 59 HB2 -0.20 -0.00 0.03 -0.04 1.64 1.43 2ctrA12 LEU 59 HB3 -0.00 -0.03 0.09 -0.04 1.64 1.66 2ctrA12 LEU 59 HG -0.40 0.27 0.11 -0.04 1.64 1.58 2ctrA12 LEU 59 HD13 -0.05 -0.06 -0.11 -0.04 0.93 0.67 2ctrA12 LEU 59 HD23 -0.16 -0.02 -0.05 -0.04 0.89 0.62 2ctrA12 SER 60 H -0.45 0.24 -0.84 -0.55 8.46 6.87 2ctrA12 SER 60 HA -0.48 0.03 0.59 -0.75 4.49 3.88 2ctrA12 SER 60 HB2 -0.44 -0.10 -0.06 -0.04 3.95 3.32 2ctrA12 SER 60 HB3 -1.75 0.01 -0.23 -0.04 3.93 1.91 2ctrA12 ASP 61 H -0.19 0.33 0.03 -0.55 8.40 8.03 2ctrA12 ASP 61 HA -0.05 0.06 0.52 -0.75 4.63 4.40 2ctrA12 ASP 61 HB2 -0.07 0.18 0.21 -0.04 2.71 2.99 2ctrA12 ASP 61 HB3 -0.03 -0.24 0.05 -0.04 2.70 2.44 2ctrA12 ALA 62 H -0.02 0.11 0.18 -0.55 8.40 8.13 2ctrA12 ALA 62 HA -0.01 0.20 0.44 -0.75 4.34 4.22 2ctrA12 ALA 62 HB3 0.00 0.01 0.15 -0.04 1.41 1.53 2ctrA12 ASN 63 H 0.01 0.12 0.10 -0.55 8.53 8.21 2ctrA12 ASN 63 HA 0.03 0.09 0.38 -0.75 4.76 4.51 2ctrA12 ASN 63 HB2 0.02 0.05 0.12 -0.04 2.88 3.04 2ctrA12 ASN 63 HB3 0.02 -0.05 0.15 -0.04 2.79 2.87 2ctrA12 ASN 63 HD21 0.03 -0.02 -0.00 -0.04 7.03 6.99 2ctrA12 ASN 63 HD22 0.04 0.05 -0.06 -0.04 7.74 7.74 2ctrA12 ARG 64 H 0.01 -0.00 -0.33 -0.55 8.46 7.59 2ctrA12 ARG 64 HA 0.12 0.04 0.39 -0.75 4.34 4.13 2ctrA12 ARG 64 HB2 -0.06 0.06 0.15 -0.04 1.90 2.02 2ctrA12 ARG 64 HB3 -0.04 0.03 0.13 -0.04 1.80 1.87 2ctrA12 ARG 64 HG2 0.05 -0.01 0.05 -0.04 1.67 1.72 2ctrA12 ARG 64 HG3 -0.00 -0.12 0.07 -0.04 1.67 1.58 2ctrA12 ARG 64 HD2 -0.04 0.07 0.07 -0.04 3.22 3.28 2ctrA12 ARG 64 HD3 -0.02 0.02 -0.01 -0.04 3.22 3.18 2ctrA12 ARG 65 H -0.05 0.43 -0.17 -0.55 8.46 8.12 2ctrA12 ARG 65 HA -0.06 -0.06 0.32 -0.75 4.34 3.79 2ctrA12 ARG 65 HB2 -0.08 0.16 0.18 -0.04 1.90 2.12 2ctrA12 ARG 65 HB3 -0.01 0.03 0.09 -0.04 1.80 1.87 2ctrA12 ARG 65 HG2 0.11 -0.11 0.04 -0.04 1.67 1.67 2ctrA12 ARG 65 HG3 0.04 0.06 0.05 -0.04 1.67 1.78 2ctrA12 ARG 65 HD2 0.04 -0.00 -0.14 -0.04 3.22 3.07 2ctrA12 ARG 65 HD3 0.09 -0.08 -0.22 -0.04 3.22 2.96 2ctrA12 LYS 66 H 0.02 0.51 -0.35 -0.55 8.42 8.05 2ctrA12 LYS 66 HA 0.03 0.02 0.41 -0.75 4.32 4.03 2ctrA12 LYS 66 HB2 0.03 0.10 0.05 -0.04 1.87 2.01 2ctrA12 LYS 66 HB3 0.05 0.05 0.12 -0.04 1.79 1.96 2ctrA12 LYS 66 HG2 0.03 -0.04 -0.01 -0.04 1.46 1.40 2ctrA12 LYS 66 HG3 0.03 -0.03 0.06 -0.04 1.46 1.48 2ctrA12 LYS 66 HD2 0.02 -0.01 0.00 -0.04 1.69 1.66 2ctrA12 LYS 66 HD3 0.02 0.05 -0.02 -0.04 1.68 1.69 2ctrA12 LYS 66 HE2 0.02 -0.06 -0.14 -0.04 2.99 2.77 2ctrA12 LYS 66 HE3 0.02 -0.00 -0.03 -0.04 2.99 2.94 2ctrA12 GLU 67 H 0.08 0.59 -0.06 -0.55 8.60 8.67 2ctrA12 GLU 67 HA 0.11 0.04 0.57 -0.75 4.29 4.26 2ctrA12 GLU 67 HB2 0.51 0.11 0.16 -0.04 2.09 2.83 2ctrA12 GLU 67 HB3 0.33 -0.03 0.07 -0.04 1.99 2.32 2ctrA12 GLU 67 HG2 0.11 -0.07 0.03 -0.04 2.34 2.37 2ctrA12 GLU 67 HG3 0.17 0.21 0.10 -0.04 2.34 2.78 2ctrA12 TYR 68 H -0.12 0.55 0.00 -0.55 8.29 8.17 2ctrA12 TYR 68 HA -0.50 0.07 0.47 -0.75 4.56 3.86 2ctrA12 TYR 68 HB2 -1.25 0.03 0.13 -0.04 3.06 1.93 2ctrA12 TYR 68 HB3 -0.36 0.08 0.06 -0.04 2.98 2.73 2ctrA12 TYR 68 HD2 -0.50 0.06 0.02 -0.04 7.15 6.68 2ctrA12 TYR 68 HE2 -0.91 -0.07 0.08 -0.04 6.85 5.91 2ctrA12 ASP 69 H 0.01 0.11 -1.05 -0.55 8.40 6.92 2ctrA12 ASP 69 HA -0.01 0.11 0.90 -0.75 4.63 4.88 2ctrA12 ASP 69 HB2 0.10 0.25 0.08 -0.04 2.71 3.10 2ctrA12 ASP 69 HB3 0.04 0.02 0.08 -0.04 2.70 2.80 2ctrA12 THR 70 H 0.03 0.50 0.19 -0.55 8.28 8.44 2ctrA12 THR 70 HA 0.01 0.05 0.52 -0.75 4.39 4.21 2ctrA12 THR 70 HB 0.03 0.11 0.21 -0.04 4.32 4.63 2ctrA12 THR 70 HG23 0.05 -0.02 -0.01 -0.04 1.22 1.19 2ctrA12 LEU 71 H 0.02 0.43 -0.16 -0.55 8.37 8.12 2ctrA12 LEU 71 HA 0.02 0.17 0.86 -0.75 4.35 4.64 2ctrA12 LEU 71 HB2 0.17 0.12 0.02 -0.04 1.64 1.90 2ctrA12 LEU 71 HB3 0.07 -0.14 -0.14 -0.04 1.64 1.40 2ctrA12 LEU 71 HG 0.09 -0.03 -0.06 -0.04 1.64 1.60 2ctrA12 LEU 71 HD13 0.17 -0.01 -0.06 -0.04 0.93 0.98 2ctrA12 LEU 71 HD23 0.03 -0.00 -0.08 -0.04 0.89 0.80 2ctrA12 GLY 72 H -0.09 0.20 -0.22 -0.55 8.43 7.76 2ctrA12 GLY 72 HA2 -0.19 0.17 0.28 -0.51 4.01 3.76 2ctrA12 GLY 72 HA3 -0.08 0.07 0.95 -0.51 4.01 4.44 2ctrA12 HIS 73 H -0.06 0.09 0.19 -0.55 8.41 8.08 2ctrA12 HIS 73 HA -0.25 0.30 0.96 -0.75 4.63 4.89 2ctrA12 HIS 73 HB2 -0.29 0.01 0.07 -0.04 3.26 3.01 2ctrA12 HIS 73 HB3 -0.12 -0.06 0.19 -0.04 3.20 3.16 2ctrA12 HIS 73 HD2 -0.05 0.00 -0.17 -0.04 6.97 6.71 2ctrA12 HIS 73 HE1 -0.30 0.10 0.04 -0.04 7.75 7.55 2ctrA12 SER 74 H 0.07 0.09 0.16 -0.55 8.46 8.23 2ctrA12 SER 74 HA -0.05 0.17 0.35 -0.75 4.49 4.20 2ctrA12 SER 74 HB2 0.01 0.08 0.03 -0.04 3.95 4.03 2ctrA12 SER 74 HB3 0.06 0.01 0.10 -0.04 3.93 4.06 2ctrA12 ALA 75 H -0.01 -0.05 -0.40 -0.55 8.40 7.40 2ctrA12 ALA 75 HA -0.01 0.16 0.47 -0.75 4.34 4.20 2ctrA12 ALA 75 HB3 0.01 0.05 -0.08 -0.04 1.41 1.35 2ctrA12 PHE 76 H 0.10 0.02 -0.55 -0.55 8.34 7.35 2ctrA12 PHE 76 HA -0.01 0.06 0.26 -0.75 4.62 4.18 2ctrA12 PHE 76 HB2 -0.00 -0.03 -0.09 -0.04 3.15 2.99 2ctrA12 PHE 76 HB3 -0.01 0.18 -0.02 -0.04 3.06 3.17 2ctrA12 PHE 76 HD2 0.10 -0.01 -0.27 -0.04 7.28 7.06 2ctrA12 PHE 76 HE2 0.08 -0.02 0.01 -0.04 7.38 7.41 2ctrA12 PHE 76 HZ 0.03 -0.04 0.02 -0.04 7.32 7.29 2ctrA12 THR 77 H 0.00 0.17 -0.89 -0.55 8.28 7.01 2ctrA12 THR 77 HA -0.13 0.15 0.61 -0.75 4.39 4.27 2ctrA12 THR 77 HB -0.10 -0.07 0.09 -0.04 4.32 4.20 2ctrA12 THR 77 HG23 -0.16 -0.07 -0.07 -0.04 1.22 0.88 2ctrA12 SER 78 H -0.13 0.28 -0.68 -0.55 8.46 7.38 2ctrA12 SER 78 HA -0.06 -0.01 0.52 -0.75 4.49 4.19 2ctrA12 SER 78 HB2 -0.06 0.17 0.15 -0.04 3.95 4.18 2ctrA12 SER 78 HB3 -0.09 -0.03 0.11 -0.04 3.93 3.88 2ctrA12 GLY 79 H -0.04 0.10 0.27 -0.55 8.43 8.21 2ctrA12 GLY 79 HA2 -0.04 -0.03 0.31 -0.51 4.01 3.74 2ctrA12 GLY 79 HA3 -0.05 0.18 0.85 -0.51 4.01 4.48 2ctrA12 LYS 80 H -0.04 0.11 0.23 -0.55 8.42 8.17 2ctrA12 LYS 80 HA -0.02 0.15 0.84 -0.75 4.32 4.53 2ctrA12 LYS 80 HB2 -0.04 0.06 -0.24 -0.04 1.87 1.61 2ctrA12 LYS 80 HB3 -0.03 0.01 -0.02 -0.04 1.79 1.71 2ctrA12 LYS 80 HG2 -0.01 -0.02 0.01 -0.04 1.46 1.40 2ctrA12 LYS 80 HG3 -0.01 -0.13 0.18 -0.04 1.46 1.46 2ctrA12 LYS 80 HD2 -0.02 0.03 0.07 -0.04 1.69 1.73 2ctrA12 LYS 80 HD3 -0.03 0.03 -0.09 -0.04 1.68 1.55 2ctrA12 LYS 80 HE2 -0.01 -0.01 -0.00 -0.04 2.99 2.92 2ctrA12 LYS 80 HE3 0.00 -0.01 0.00 -0.04 2.99 2.94 2ctrA12 GLY 81 H -0.01 0.19 0.16 -0.55 8.43 8.22 2ctrA12 GLY 81 HA2 -0.00 0.19 0.81 -0.51 4.01 4.50 2ctrA12 GLY 81 HA3 -0.01 0.04 0.28 -0.51 4.01 3.82 2ctrA12 GLN 82 H 0.00 0.18 0.15 -0.55 8.47 8.26 2ctrA12 GLN 82 HA 0.01 0.13 0.96 -0.75 4.36 4.69 2ctrA12 GLN 82 HB2 0.01 -0.01 0.11 -0.04 2.15 2.21 2ctrA12 GLN 82 HB3 0.01 0.11 -0.07 -0.04 2.02 2.03 2ctrA12 GLN 82 HG2 0.01 0.03 -0.01 -0.04 2.40 2.39 2ctrA12 GLN 82 HG3 0.01 -0.03 -0.13 -0.04 2.39 2.20 2ctrA12 GLN 82 HE21 0.01 -0.00 -0.02 -0.04 6.97 6.92 2ctrA12 GLN 82 HE22 0.01 -0.04 -0.01 -0.04 7.69 7.61 2ctrA12 SER 83 H 0.00 0.03 0.18 -0.55 8.46 8.13 2ctrA12 SER 83 HA 0.00 0.23 0.92 -0.75 4.49 4.89 2ctrA12 SER 83 HB2 0.00 -0.05 0.09 -0.04 3.95 3.95 2ctrA12 SER 83 HB3 0.00 0.01 -0.01 -0.04 3.93 3.90 2ctrA12 GLY 84 H 0.01 -0.08 0.16 -0.55 8.43 7.96 2ctrA12 GLY 84 HA2 0.01 0.05 0.37 -0.51 4.01 3.92 2ctrA12 GLY 84 HA3 0.01 0.02 0.35 -0.51 4.01 3.88 2ctrA12 PRO 85 HA 0.01 0.14 0.43 -0.51 4.44 4.51 2ctrA12 PRO 85 HB2 0.01 0.01 -0.01 -0.04 2.28 2.25 2ctrA12 PRO 85 HB3 0.01 0.03 0.12 -0.04 2.02 2.14 2ctrA12 PRO 85 HG2 0.01 0.00 0.07 -0.04 2.03 2.07 2ctrA12 PRO 85 HG3 0.01 0.04 0.08 -0.04 2.03 2.11 2ctrA12 PRO 85 HD2 0.01 0.05 0.24 -0.04 3.68 3.93 2ctrA12 PRO 85 HD3 0.01 0.15 0.19 -0.04 3.65 3.95 2ctrA12 SER 86 H 0.01 0.04 -0.20 -0.55 8.46 7.76 2ctrA12 SER 86 HA 0.01 0.15 0.78 -0.75 4.49 4.68 2ctrA12 SER 86 HB2 0.01 0.04 -0.03 -0.04 3.95 3.93 2ctrA12 SER 86 HB3 0.01 -0.02 -0.01 -0.04 3.93 3.87 2ctrA12 SER 87 H 0.01 0.21 0.14 -0.55 8.46 8.27 2ctrA12 SER 87 HA 0.01 0.18 0.85 -0.75 4.49 4.77 2ctrA12 SER 87 HB2 0.01 -0.03 -0.01 -0.04 3.95 3.88 2ctrA12 SER 87 HB3 0.01 0.10 -0.18 -0.04 3.93 3.81 2ctrA12 GLY 88 H 0.01 0.22 0.01 -0.55 8.43 8.12 2ctrA12 GLY 88 HA2 0.01 0.05 0.16 -0.51 4.01 3.71 2ctrA12 GLY 88 HA3 0.01 0.27 0.75 -0.51 4.01 4.53