============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. HIS 14 0.900 -17.262 5.870 4.249 -99.200 -91.000 HIS 16 0.900 -19.589 -0.530 8.422 -99.200 -91.000 PHE 48 1.000 -6.808 -2.959 3.255 -99.200 -91.000 HIS 49 0.900 -15.842 -1.220 4.865 -99.200 -91.000 HIS 56 0.900 -4.006 -2.690 5.318 -99.200 -91.000 PHE 62 1.000 3.083 -8.229 0.955 -99.200 -91.000 PHE 72 1.000 22.402 5.206 11.426 -99.200 -91.000 PHE 76 1.000 20.370 -1.173 -0.885 -99.200 -91.000 HIS 86 0.900 18.882 -2.926 2.928 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yreA12 GLY -6 HA2 0.00 -0.07 0.22 -0.51 4.01 3.65 2yreA12 GLY -6 HA3 0.00 -0.03 0.14 -0.51 4.01 3.60 2yreA12 SER -5 H 0.00 0.20 0.16 -0.55 8.46 8.27 2yreA12 SER -5 HA 0.00 0.14 0.68 -0.75 4.49 4.56 2yreA12 SER -5 HB2 0.00 -0.02 0.05 -0.04 3.95 3.94 2yreA12 SER -5 HB3 0.00 0.11 -0.17 -0.04 3.93 3.84 2yreA12 SER -4 H 0.00 0.25 0.17 -0.55 8.46 8.33 2yreA12 SER -4 HA 0.00 0.14 0.81 -0.75 4.49 4.68 2yreA12 SER -4 HB2 0.00 -0.01 0.03 -0.04 3.95 3.93 2yreA12 SER -4 HB3 0.00 -0.01 0.01 -0.04 3.93 3.89 2yreA12 GLY -3 H 0.00 0.20 0.10 -0.55 8.43 8.19 2yreA12 GLY -3 HA2 0.00 0.01 0.40 -0.51 4.01 3.92 2yreA12 GLY -3 HA3 0.00 0.11 0.45 -0.51 4.01 4.05 2yreA12 SER -2 H 0.00 0.25 0.15 -0.55 8.46 8.31 2yreA12 SER -2 HA 0.00 0.10 0.60 -0.75 4.49 4.44 2yreA12 SER -2 HB2 0.00 -0.06 -0.09 -0.04 3.95 3.76 2yreA12 SER -2 HB3 0.00 0.02 -0.03 -0.04 3.93 3.89 2yreA12 SER -1 H 0.00 0.30 0.21 -0.55 8.46 8.44 2yreA12 SER -1 HA 0.00 0.12 0.48 -0.75 4.49 4.33 2yreA12 SER -1 HB2 0.00 -0.04 -0.18 -0.04 3.95 3.69 2yreA12 SER -1 HB3 0.00 -0.05 0.06 -0.04 3.93 3.90 2yreA12 GLY 0 H 0.00 0.20 0.10 -0.55 8.43 8.19 2yreA12 GLY 0 HA2 0.00 0.02 0.41 -0.51 4.01 3.93 2yreA12 GLY 0 HA3 0.00 0.11 0.41 -0.51 4.01 4.02 2yreA12 MET 1 H 0.00 0.21 0.12 -0.55 8.47 8.26 2yreA12 MET 1 HA 0.00 0.19 0.99 -0.75 4.52 4.95 2yreA12 MET 1 HB2 0.00 -0.03 0.11 -0.04 2.15 2.20 2yreA12 MET 1 HB3 0.00 0.03 -0.03 -0.04 2.03 1.99 2yreA12 MET 1 HG2 0.00 0.03 0.00 -0.04 2.63 2.63 2yreA12 MET 1 HG3 0.00 0.04 -0.18 -0.04 2.56 2.39 2yreA12 MET 1 HE3 0.00 -0.01 -0.06 -0.04 2.10 1.98 2yreA12 GLU 2 H 0.00 0.26 0.09 -0.55 8.60 8.41 2yreA12 GLU 2 HA 0.01 0.15 0.87 -0.75 4.29 4.57 2yreA12 GLU 2 HB2 0.01 0.01 -0.02 -0.04 2.09 2.05 2yreA12 GLU 2 HB3 0.01 0.03 -0.15 -0.04 1.99 1.84 2yreA12 GLU 2 HG2 0.01 -0.02 0.00 -0.04 2.34 2.29 2yreA12 GLU 2 HG3 0.01 0.01 0.09 -0.04 2.34 2.41 2yreA12 GLU 3 H 0.00 0.26 0.10 -0.55 8.60 8.41 2yreA12 GLU 3 HA 0.00 0.11 0.74 -0.75 4.29 4.39 2yreA12 GLU 3 HB2 0.00 -0.05 -0.06 -0.04 2.09 1.94 2yreA12 GLU 3 HB3 -0.00 0.06 -0.09 -0.04 1.99 1.91 2yreA12 GLU 3 HG2 -0.00 0.02 0.05 -0.04 2.34 2.37 2yreA12 GLU 3 HG3 0.00 0.25 -0.11 -0.04 2.34 2.44 2yreA12 GLU 4 H -0.01 0.16 0.13 -0.55 8.60 8.34 2yreA12 GLU 4 HA -0.01 0.15 0.85 -0.75 4.29 4.53 2yreA12 GLU 4 HB2 0.00 -0.02 0.03 -0.04 2.09 2.06 2yreA12 GLU 4 HB3 -0.02 -0.01 0.07 -0.04 1.99 1.99 2yreA12 GLU 4 HG2 -0.02 -0.06 -0.03 -0.04 2.34 2.18 2yreA12 GLU 4 HG3 -0.11 0.19 -0.07 -0.04 2.34 2.32 2yreA12 LEU 5 H -0.05 0.18 0.20 -0.55 8.37 8.15 2yreA12 LEU 5 HA -0.05 0.19 0.91 -0.75 4.35 4.64 2yreA12 LEU 5 HB2 -0.02 0.05 0.07 -0.04 1.64 1.70 2yreA12 LEU 5 HB3 -0.03 -0.10 0.14 -0.04 1.64 1.61 2yreA12 LEU 5 HG -0.01 0.01 -0.31 -0.04 1.64 1.28 2yreA12 LEU 5 HD13 -0.00 -0.00 -0.03 -0.04 0.93 0.85 2yreA12 LEU 5 HD23 -0.02 0.04 -0.05 -0.04 0.89 0.81 2yreA12 GLN 6 H -0.06 0.09 0.12 -0.55 8.47 8.07 2yreA12 GLN 6 HA -0.15 0.03 0.31 -0.75 4.36 3.80 2yreA12 GLN 6 HB2 -0.03 0.01 0.05 -0.04 2.15 2.14 2yreA12 GLN 6 HB3 -0.03 0.01 0.04 -0.04 2.02 2.00 2yreA12 GLN 6 HG2 -0.04 -0.00 0.06 -0.04 2.40 2.37 2yreA12 GLN 6 HG3 -0.02 0.05 0.03 -0.04 2.39 2.41 2yreA12 GLN 6 HE21 -0.06 0.01 -0.08 -0.04 6.97 6.80 2yreA12 GLN 6 HE22 -0.02 -0.02 -0.08 -0.04 7.69 7.53 2yreA12 HIS 7 H -0.02 0.08 0.17 -0.55 8.41 8.09 2yreA12 HIS 7 HA -0.00 0.32 1.04 -0.75 4.63 5.23 2yreA12 HIS 7 HB2 -0.05 -0.20 0.22 -0.04 3.26 3.20 2yreA12 HIS 7 HB3 -0.02 0.18 0.27 -0.04 3.20 3.59 2yreA12 HIS 7 HD2 -0.04 -0.20 0.01 -0.04 6.97 6.70 2yreA12 HIS 7 HE1 0.01 -0.01 -0.08 -0.04 7.75 7.62 2yreA12 SER 8 H 0.11 0.29 0.18 -0.55 8.46 8.49 2yreA12 SER 8 HA 0.04 0.09 0.34 -0.75 4.49 4.20 2yreA12 SER 8 HB2 0.05 -0.03 0.14 -0.04 3.95 4.06 2yreA12 SER 8 HB3 0.04 0.04 -0.00 -0.04 3.93 3.96 2yreA12 HIS 9 H 0.11 0.19 -0.28 -0.55 8.41 7.88 2yreA12 HIS 9 HA -0.02 0.19 0.56 -0.75 4.63 4.61 2yreA12 HIS 9 HB2 -0.05 -0.00 -0.10 -0.04 3.26 3.07 2yreA12 HIS 9 HB3 -0.12 0.17 -0.17 -0.04 3.20 3.03 2yreA12 HIS 9 HD2 -0.01 0.04 -0.08 -0.04 6.97 6.88 2yreA12 HIS 9 HE1 0.28 0.02 -0.07 -0.04 7.75 7.94 2yreA12 CYS 10 H 0.01 0.17 0.07 -0.55 8.50 8.20 2yreA12 CYS 10 HA -0.33 0.03 0.37 -0.75 4.58 3.90 2yreA12 CYS 10 HB2 0.02 -0.02 0.16 -0.04 2.97 3.09 2yreA12 CYS 10 HB3 -0.04 -0.01 0.12 -0.04 2.97 3.00 2yreA12 VAL 11 H -0.01 0.42 -0.30 -0.55 8.24 7.81 2yreA12 VAL 11 HA -0.01 -0.05 0.36 -0.75 4.13 3.67 2yreA12 VAL 11 HB -0.01 -0.03 -0.02 -0.04 2.12 2.02 2yreA12 VAL 11 HG13 0.00 -0.11 -0.02 -0.04 0.97 0.80 2yreA12 VAL 11 HG23 -0.01 -0.12 -0.18 -0.04 0.95 0.60 2yreA12 ASN 12 H -0.09 0.49 -0.44 -0.55 8.53 7.95 2yreA12 ASN 12 HA -0.04 0.15 0.87 -0.75 4.76 4.99 2yreA12 ASN 12 HB2 -0.05 0.05 0.18 -0.04 2.88 3.01 2yreA12 ASN 12 HB3 -0.03 -0.07 0.20 -0.04 2.79 2.85 2yreA12 ASN 12 HD21 -0.01 0.08 0.09 -0.04 7.03 7.15 2yreA12 ASN 12 HD22 -0.00 -0.06 0.00 -0.04 7.74 7.64 2yreA12 CYS 13 H -0.08 0.74 -0.21 -0.55 8.50 8.40 2yreA12 CYS 13 HA -0.08 0.08 0.96 -0.75 4.58 4.79 2yreA12 CYS 13 HB2 -0.67 0.04 -0.25 -0.04 2.97 2.06 2yreA12 CYS 13 HB3 -0.09 -0.01 0.19 -0.04 2.97 3.02 2yreA12 VAL 14 H 0.01 0.16 0.09 -0.55 8.24 7.94 2yreA12 VAL 14 HA 0.04 0.23 0.84 -0.75 4.13 4.50 2yreA12 VAL 14 HB 0.03 0.00 0.18 -0.04 2.12 2.29 2yreA12 VAL 14 HG13 0.01 0.01 -0.30 -0.04 0.97 0.65 2yreA12 VAL 14 HG23 0.01 -0.01 -0.02 -0.04 0.95 0.89 2yreA12 SER 15 H 0.04 0.10 -0.03 -0.55 8.46 8.02 2yreA12 SER 15 HA 0.02 0.17 0.85 -0.75 4.49 4.78 2yreA12 SER 15 HB2 0.03 0.08 0.02 -0.04 3.95 4.04 2yreA12 SER 15 HB3 0.05 -0.02 0.11 -0.04 3.93 4.03 2yreA12 ARG 16 H 0.00 0.20 0.16 -0.55 8.46 8.27 2yreA12 ARG 16 HA -0.04 0.31 0.48 -0.75 4.34 4.34 2yreA12 ARG 16 HB2 -0.01 -0.02 0.20 -0.04 1.90 2.02 2yreA12 ARG 16 HB3 -0.04 0.02 -0.00 -0.04 1.80 1.74 2yreA12 ARG 16 HG2 -0.01 0.01 0.07 -0.04 1.67 1.70 2yreA12 ARG 16 HG3 -0.01 0.02 0.17 -0.04 1.67 1.81 2yreA12 ARG 16 HD2 0.02 -0.00 0.08 -0.04 3.22 3.27 2yreA12 ARG 16 HD3 0.01 0.03 0.08 -0.04 3.22 3.30 2yreA12 ARG 17 H -0.02 0.08 -0.07 -0.55 8.46 7.90 2yreA12 ARG 17 HA -0.05 0.21 0.55 -0.75 4.34 4.30 2yreA12 ARG 17 HB2 -0.01 -0.03 0.06 -0.04 1.90 1.87 2yreA12 ARG 17 HB3 -0.02 0.05 0.12 -0.04 1.80 1.91 2yreA12 ARG 17 HG2 -0.02 0.04 -0.01 -0.04 1.67 1.64 2yreA12 ARG 17 HG3 -0.04 0.04 -0.09 -0.04 1.67 1.54 2yreA12 ARG 17 HD2 -0.03 0.03 -0.05 -0.04 3.22 3.13 2yreA12 ARG 17 HD3 -0.02 -0.16 0.02 -0.04 3.22 3.02 2yreA12 CYS 18 H -0.03 0.33 -1.10 -0.55 8.50 7.14 2yreA12 CYS 18 HA 0.04 -0.08 0.24 -0.75 4.58 4.03 2yreA12 CYS 18 HB2 0.08 0.04 0.07 -0.04 2.97 3.12 2yreA12 CYS 18 HB3 -0.05 0.06 0.07 -0.04 2.97 3.01 2yreA12 MET 19 H 0.02 0.07 0.13 -0.55 8.47 8.15 2yreA12 MET 19 HA -0.00 0.19 0.64 -0.75 4.52 4.59 2yreA12 MET 19 HB2 0.01 -0.05 0.17 -0.04 2.15 2.24 2yreA12 MET 19 HB3 -0.00 -0.01 0.17 -0.04 2.03 2.14 2yreA12 MET 19 HG2 -0.01 -0.05 0.05 -0.04 2.63 2.58 2yreA12 MET 19 HG3 -0.01 0.19 -0.00 -0.04 2.56 2.70 2yreA12 MET 19 HE3 -0.00 -0.02 0.00 -0.04 2.10 2.04 2yreA12 THR 20 H 0.03 0.27 -0.72 -0.55 8.28 7.31 2yreA12 THR 20 HA -0.03 0.13 0.80 -0.75 4.39 4.54 2yreA12 THR 20 HB -0.04 -0.01 -0.05 -0.04 4.32 4.17 2yreA12 THR 20 HG23 -0.30 -0.02 -0.14 -0.04 1.22 0.73 2yreA12 ARG 21 H -0.05 0.12 0.09 -0.55 8.46 8.06 2yreA12 ARG 21 HA -0.04 0.12 0.31 -0.75 4.34 3.97 2yreA12 ARG 21 HB2 -0.03 0.03 0.08 -0.04 1.90 1.94 2yreA12 ARG 21 HB3 -0.06 -0.07 0.12 -0.04 1.80 1.76 2yreA12 ARG 21 HG2 -0.04 -0.04 -0.09 -0.04 1.67 1.46 2yreA12 ARG 21 HG3 -0.05 0.05 -0.53 -0.04 1.67 1.10 2yreA12 ARG 21 HD2 -0.03 0.01 -0.07 -0.04 3.22 3.10 2yreA12 ARG 21 HD3 -0.03 0.05 -0.02 -0.04 3.22 3.18 2yreA12 PRO 22 HA -0.08 -0.09 0.02 -0.51 4.44 3.78 2yreA12 PRO 22 HB2 -0.01 0.00 -0.06 -0.04 2.28 2.17 2yreA12 PRO 22 HB3 0.02 0.04 -0.44 -0.04 2.02 1.59 2yreA12 PRO 22 HG2 -0.02 0.02 0.10 -0.04 2.03 2.09 2yreA12 PRO 22 HG3 -0.01 -0.00 0.02 -0.04 2.03 2.00 2yreA12 PRO 22 HD2 -0.03 0.03 0.14 -0.04 3.68 3.78 2yreA12 PRO 22 HD3 -0.02 0.28 0.14 -0.04 3.65 4.00 2yreA12 GLU 23 H -0.13 -0.07 0.36 -0.55 8.60 8.21 2yreA12 GLU 23 HA -0.06 0.20 0.68 -0.75 4.29 4.36 2yreA12 GLU 23 HB2 -0.11 -0.30 0.29 -0.04 2.09 1.93 2yreA12 GLU 23 HB3 -0.07 -0.11 0.15 -0.04 1.99 1.91 2yreA12 GLU 23 HG2 -0.07 0.10 0.01 -0.04 2.34 2.33 2yreA12 GLU 23 HG3 -0.05 -0.03 0.07 -0.04 2.34 2.29 2yreA12 PRO 24 HA -0.02 0.12 0.38 -0.51 4.44 4.41 2yreA12 PRO 24 HB2 -0.00 0.04 0.15 -0.04 2.28 2.42 2yreA12 PRO 24 HB3 -0.01 0.05 0.14 -0.04 2.02 2.16 2yreA12 PRO 24 HG2 -0.02 0.00 0.00 -0.04 2.03 1.98 2yreA12 PRO 24 HG3 -0.01 0.07 0.08 -0.04 2.03 2.12 2yreA12 PRO 24 HD2 -0.04 0.02 0.22 -0.04 3.68 3.84 2yreA12 PRO 24 HD3 -0.03 0.20 0.21 -0.04 3.65 4.00 2yreA12 GLY 25 H -0.10 -0.09 -1.15 -0.55 8.43 6.55 2yreA12 GLY 25 HA2 0.04 0.17 0.52 -0.51 4.01 4.22 2yreA12 GLY 25 HA3 -0.00 0.02 0.24 -0.51 4.01 3.76 2yreA12 ILE 26 H -0.08 0.07 0.05 -0.55 8.25 7.73 2yreA12 ILE 26 HA -0.04 -0.00 0.47 -0.75 4.18 3.86 2yreA12 ILE 26 HB -0.10 -0.06 0.26 -0.04 1.89 1.95 2yreA12 ILE 26 HG12 -0.03 0.07 0.06 -0.04 1.49 1.55 2yreA12 ILE 26 HG13 -0.01 0.02 0.05 -0.04 1.21 1.22 2yreA12 ILE 26 HG23 -0.07 0.02 -0.08 -0.04 0.93 0.76 2yreA12 ILE 26 HD13 -0.03 -0.00 0.04 -0.04 0.88 0.85 2yreA12 SER 27 H -0.20 0.06 0.20 -0.55 8.46 7.97 2yreA12 SER 27 HA -0.23 0.06 0.94 -0.75 4.49 4.51 2yreA12 SER 27 HB2 -0.85 -0.04 -0.04 -0.04 3.95 2.98 2yreA12 SER 27 HB3 -0.28 0.16 0.07 -0.04 3.93 3.83 2yreA12 CYS 28 H -0.14 0.10 0.19 -0.55 8.50 8.10 2yreA12 CYS 28 HA -0.03 0.29 0.87 -0.75 4.58 4.95 2yreA12 CYS 28 HB2 0.13 -0.01 0.11 -0.04 2.97 3.16 2yreA12 CYS 28 HB3 -0.02 0.09 -0.13 -0.04 2.97 2.86 2yreA12 ASP 29 H 0.07 0.13 0.14 -0.55 8.40 8.18 2yreA12 ASP 29 HA 0.03 0.13 0.45 -0.75 4.63 4.49 2yreA12 ASP 29 HB2 0.03 -0.03 0.03 -0.04 2.71 2.70 2yreA12 ASP 29 HB3 0.00 0.07 0.15 -0.04 2.70 2.88 2yreA12 LEU 30 H -0.05 0.18 0.21 -0.55 8.37 8.17 2yreA12 LEU 30 HA -0.12 -0.00 0.91 -0.75 4.35 4.38 2yreA12 LEU 30 HB2 -0.14 0.02 0.09 -0.04 1.64 1.58 2yreA12 LEU 30 HB3 -0.19 0.01 -0.10 -0.04 1.64 1.32 2yreA12 LEU 30 HG -0.56 0.01 -0.14 -0.04 1.64 0.91 2yreA12 LEU 30 HD13 -0.18 0.06 -0.02 -0.04 0.93 0.74 2yreA12 LEU 30 HD23 -0.41 0.03 -0.36 -0.04 0.89 0.10 2yreA12 ILE 31 H -0.20 0.51 0.20 -0.55 8.25 8.21 2yreA12 ILE 31 HA -0.14 0.10 0.76 -0.75 4.18 4.14 2yreA12 ILE 31 HB -0.10 0.10 -0.02 -0.04 1.89 1.83 2yreA12 ILE 31 HG12 -0.00 -0.02 -0.01 -0.04 1.49 1.42 2yreA12 ILE 31 HG13 -0.08 -0.03 0.10 -0.04 1.21 1.16 2yreA12 ILE 31 HG23 -0.04 0.00 -0.30 -0.04 0.93 0.55 2yreA12 ILE 31 HD13 -0.09 0.04 -0.18 -0.04 0.88 0.61 2yreA12 GLY 32 H -0.19 0.14 0.11 -0.55 8.43 7.95 2yreA12 GLY 32 HA2 -0.46 0.04 0.58 -0.51 4.01 3.66 2yreA12 GLY 32 HA3 -0.22 0.04 0.33 -0.51 4.01 3.65 2yreA12 CYS 33 H -0.50 0.36 0.33 -0.55 8.50 8.15 2yreA12 CYS 33 HA 0.11 0.15 0.39 -0.75 4.58 4.47 2yreA12 CYS 33 HB2 0.23 0.16 0.20 -0.04 2.97 3.52 2yreA12 CYS 33 HB3 -0.01 -0.32 0.13 -0.04 2.97 2.73 2yreA12 PRO 34 HA 0.00 0.15 0.45 -0.51 4.44 4.53 2yreA12 PRO 34 HB2 0.05 0.05 0.09 -0.04 2.28 2.43 2yreA12 PRO 34 HB3 0.04 0.05 0.12 -0.04 2.02 2.20 2yreA12 PRO 34 HG2 0.11 0.03 -0.03 -0.04 2.03 2.10 2yreA12 PRO 34 HG3 0.10 0.07 0.03 -0.04 2.03 2.19 2yreA12 PRO 34 HD2 0.24 0.03 0.18 -0.04 3.68 4.09 2yreA12 PRO 34 HD3 0.13 0.20 0.13 -0.04 3.65 4.06 2yreA12 LEU 35 H 0.02 -0.09 -0.83 -0.55 8.37 6.92 2yreA12 LEU 35 HA 0.07 0.31 0.81 -0.75 4.35 4.78 2yreA12 LEU 35 HB2 0.06 -0.12 -0.06 -0.04 1.64 1.47 2yreA12 LEU 35 HB3 0.31 0.05 0.06 -0.04 1.64 2.03 2yreA12 LEU 35 HG 0.11 -0.05 -0.37 -0.04 1.64 1.29 2yreA12 LEU 35 HD13 0.17 0.01 -0.31 -0.04 0.93 0.77 2yreA12 LEU 35 HD23 0.14 0.05 -0.07 -0.04 0.89 0.97 2yreA12 VAL 36 H -0.08 0.43 -0.19 -0.55 8.24 7.85 2yreA12 VAL 36 HA -0.13 0.01 0.29 -0.75 4.13 3.54 2yreA12 VAL 36 HB -0.07 -0.01 0.14 -0.04 2.12 2.13 2yreA12 VAL 36 HG13 -0.03 0.01 -0.10 -0.04 0.97 0.81 2yreA12 VAL 36 HG23 -0.02 0.02 -0.23 -0.04 0.95 0.68 2yreA12 CYS 37 H -0.32 -0.07 -0.49 -0.55 8.50 7.07 2yreA12 CYS 37 HA -1.56 0.17 0.38 -0.75 4.58 2.81 2yreA12 CYS 37 HB2 -0.19 -0.00 0.06 -0.04 2.97 2.80 2yreA12 CYS 37 HB3 -0.27 -0.06 -0.01 -0.04 2.97 2.59 2yreA12 GLY 38 H -0.15 -0.11 -0.32 -0.55 8.43 7.30 2yreA12 GLY 38 HA2 -0.07 0.00 0.20 -0.51 4.01 3.64 2yreA12 GLY 38 HA3 -0.04 0.26 0.79 -0.51 4.01 4.51 2yreA12 ALA 39 H -0.06 0.02 0.09 -0.55 8.40 7.91 2yreA12 ALA 39 HA 0.02 0.14 0.59 -0.75 4.34 4.34 2yreA12 ALA 39 HB3 0.21 0.04 -0.12 -0.04 1.41 1.49 2yreA12 VAL 40 H -0.04 0.21 0.09 -0.55 8.24 7.95 2yreA12 VAL 40 HA -0.45 0.10 0.89 -0.75 4.13 3.91 2yreA12 VAL 40 HB -0.10 -0.09 0.19 -0.04 2.12 2.08 2yreA12 VAL 40 HG13 -0.19 0.01 -0.15 -0.04 0.97 0.60 2yreA12 VAL 40 HG23 -0.13 -0.00 -0.14 -0.04 0.95 0.64 2yreA12 PHE 41 H -0.98 0.35 0.15 -0.55 8.34 7.31 2yreA12 PHE 41 HA -0.08 0.23 0.83 -0.75 4.62 4.84 2yreA12 PHE 41 HB2 -0.04 -0.03 -0.06 -0.04 3.15 2.98 2yreA12 PHE 41 HB3 -0.10 0.09 -0.11 -0.04 3.06 2.90 2yreA12 PHE 41 HD2 -0.26 -0.03 -0.37 -0.04 7.28 6.59 2yreA12 PHE 41 HE2 -0.43 -0.02 -0.04 -0.04 7.38 6.84 2yreA12 PHE 41 HZ -0.16 -0.10 0.04 -0.04 7.32 7.06 2yreA12 HIS 42 H 0.23 0.19 0.15 -0.55 8.41 8.43 2yreA12 HIS 42 HA 0.06 0.17 0.52 -0.75 4.63 4.63 2yreA12 HIS 42 HB2 0.13 -0.02 0.23 -0.04 3.26 3.56 2yreA12 HIS 42 HB3 0.15 -0.07 0.08 -0.04 3.20 3.31 2yreA12 HIS 42 HD2 0.07 0.08 0.10 -0.04 6.97 7.18 2yreA12 HIS 42 HE1 0.10 0.13 0.05 -0.04 7.75 7.98 2yreA12 SER 43 H 0.11 0.52 0.33 -0.55 8.46 8.87 2yreA12 SER 43 HA 0.09 0.09 0.33 -0.75 4.49 4.24 2yreA12 SER 43 HB2 0.07 0.03 0.01 -0.04 3.95 4.02 2yreA12 SER 43 HB3 0.06 0.07 0.01 -0.04 3.93 4.04 2yreA12 CYS 44 H 0.19 0.03 -0.49 -0.55 8.50 7.68 2yreA12 CYS 44 HA 0.05 0.12 0.40 -0.75 4.58 4.39 2yreA12 CYS 44 HB2 -0.10 0.08 -0.05 -0.04 2.97 2.85 2yreA12 CYS 44 HB3 0.05 0.03 0.02 -0.04 2.97 3.02 2yreA12 LYS 45 H 0.19 0.10 -0.07 -0.55 8.42 8.09 2yreA12 LYS 45 HA 0.05 0.03 0.37 -0.75 4.32 4.02 2yreA12 LYS 45 HB2 0.26 0.04 0.11 -0.04 1.87 2.23 2yreA12 LYS 45 HB3 0.08 -0.00 0.01 -0.04 1.79 1.83 2yreA12 LYS 45 HG2 0.15 -0.11 0.08 -0.04 1.46 1.53 2yreA12 LYS 45 HG3 0.19 0.02 0.11 -0.04 1.46 1.73 2yreA12 LYS 45 HD2 0.05 0.01 0.04 -0.04 1.69 1.74 2yreA12 LYS 45 HD3 0.04 -0.05 -0.01 -0.04 1.68 1.61 2yreA12 LYS 45 HE2 0.02 -0.20 -0.48 -0.04 2.99 2.28 2yreA12 LYS 45 HE3 0.07 0.14 0.03 -0.04 2.99 3.19 2yreA12 ALA 46 H 0.29 0.51 -0.43 -0.55 8.40 8.22 2yreA12 ALA 46 HA -0.09 -0.08 0.24 -0.75 4.34 3.65 2yreA12 ALA 46 HB3 0.31 0.09 0.01 -0.04 1.41 1.78 2yreA12 ASP 47 H 0.08 0.32 -0.26 -0.55 8.40 7.99 2yreA12 ASP 47 HA 0.03 0.00 0.32 -0.75 4.63 4.23 2yreA12 ASP 47 HB2 0.03 0.00 0.12 -0.04 2.71 2.82 2yreA12 ASP 47 HB3 0.01 0.05 0.09 -0.04 2.70 2.81 2yreA12 GLU 48 H -0.00 0.32 -0.22 -0.55 8.60 8.16 2yreA12 GLU 48 HA -0.03 0.08 0.59 -0.75 4.29 4.17 2yreA12 GLU 48 HB2 -0.02 0.02 0.18 -0.04 2.09 2.23 2yreA12 GLU 48 HB3 -0.03 -0.02 0.03 -0.04 1.99 1.93 2yreA12 GLU 48 HG2 -0.01 -0.02 0.02 -0.04 2.34 2.28 2yreA12 GLU 48 HG3 -0.01 -0.04 0.04 -0.04 2.34 2.29 2yreA12 HIS 49 H -0.06 0.60 0.04 -0.55 8.41 8.45 2yreA12 HIS 49 HA -0.23 -0.02 0.33 -0.75 4.63 3.95 2yreA12 HIS 49 HB2 -0.72 -0.04 -0.05 -0.04 3.26 2.42 2yreA12 HIS 49 HB3 -0.87 0.05 0.03 -0.04 3.20 2.36 2yreA12 HIS 49 HD2 -0.38 0.04 -0.18 -0.04 6.97 6.41 2yreA12 HIS 49 HE1 0.01 0.03 -0.10 -0.04 7.75 7.65 2yreA12 ARG 50 H -0.06 0.79 -0.25 -0.55 8.46 8.38 2yreA12 ARG 50 HA -0.08 -0.14 0.28 -0.75 4.34 3.65 2yreA12 ARG 50 HB2 -0.01 0.23 0.01 -0.04 1.90 2.10 2yreA12 ARG 50 HB3 0.01 -0.03 -0.03 -0.04 1.80 1.71 2yreA12 ARG 50 HG2 0.11 -0.13 -0.02 -0.04 1.67 1.59 2yreA12 ARG 50 HG3 0.09 0.07 -0.06 -0.04 1.67 1.74 2yreA12 ARG 50 HD2 0.09 -0.10 -0.13 -0.04 3.22 3.05 2yreA12 ARG 50 HD3 0.05 0.09 -0.12 -0.04 3.22 3.20 2yreA12 LEU 51 H -0.09 0.48 -0.35 -0.55 8.37 7.87 2yreA12 LEU 51 HA -0.05 -0.00 0.37 -0.75 4.35 3.92 2yreA12 LEU 51 HB2 -0.07 0.09 0.18 -0.04 1.64 1.80 2yreA12 LEU 51 HB3 -0.04 -0.08 0.04 -0.04 1.64 1.51 2yreA12 LEU 51 HG -0.03 0.14 0.22 -0.04 1.64 1.92 2yreA12 LEU 51 HD13 -0.03 -0.06 0.07 -0.04 0.93 0.87 2yreA12 LEU 51 HD23 -0.02 -0.01 0.05 -0.04 0.89 0.86 2yreA12 LEU 52 H -0.18 0.26 -0.10 -0.55 8.37 7.81 2yreA12 LEU 52 HA -0.08 0.07 0.57 -0.75 4.35 4.15 2yreA12 LEU 52 HB2 -0.23 -0.04 0.14 -0.04 1.64 1.47 2yreA12 LEU 52 HB3 -0.10 -0.06 0.01 -0.04 1.64 1.45 2yreA12 LEU 52 HG -0.07 0.01 -0.05 -0.04 1.64 1.49 2yreA12 LEU 52 HD13 -0.10 0.00 -0.03 -0.04 0.93 0.76 2yreA12 LEU 52 HD23 -0.04 -0.02 -0.02 -0.04 0.89 0.77 2yreA12 CYS 53 H -0.50 0.57 0.07 -0.55 8.50 8.09 2yreA12 CYS 53 HA -0.17 -0.05 0.31 -0.75 4.58 3.91 2yreA12 CYS 53 HB2 -0.92 -0.04 -0.07 -0.04 2.97 1.89 2yreA12 CYS 53 HB3 -0.17 0.14 0.02 -0.04 2.97 2.92 2yreA12 PRO 54 HA 0.02 0.21 0.55 -0.51 4.44 4.72 2yreA12 PRO 54 HB2 0.06 -0.13 0.04 -0.04 2.28 2.21 2yreA12 PRO 54 HB3 0.05 0.10 0.12 -0.04 2.02 2.25 2yreA12 PRO 54 HG2 0.37 -0.08 0.17 -0.04 2.03 2.45 2yreA12 PRO 54 HG3 0.14 0.10 0.10 -0.04 2.03 2.33 2yreA12 PRO 54 HD2 0.10 0.00 0.20 -0.04 3.68 3.95 2yreA12 PRO 54 HD3 0.03 0.20 0.13 -0.04 3.65 3.97 2yreA12 PHE 55 H 0.45 0.13 0.02 -0.55 8.34 8.38 2yreA12 PHE 55 HA 0.02 -0.03 0.32 -0.75 4.62 4.18 2yreA12 PHE 55 HB2 0.05 -0.11 0.03 -0.04 3.15 3.09 2yreA12 PHE 55 HB3 0.04 0.03 -0.08 -0.04 3.06 3.01 2yreA12 PHE 55 HD2 0.03 -0.07 0.06 -0.04 7.28 7.27 2yreA12 PHE 55 HE2 0.03 0.01 0.01 -0.04 7.38 7.39 2yreA12 PHE 55 HZ 0.02 0.01 -0.00 -0.04 7.32 7.31 2yreA12 GLU 56 H 0.14 -0.01 -0.66 -0.55 8.60 7.52 2yreA12 GLU 56 HA 0.08 -0.14 0.26 -0.75 4.29 3.74 2yreA12 GLU 56 HB2 0.02 -0.05 0.02 -0.04 2.09 2.04 2yreA12 GLU 56 HB3 0.01 0.18 -0.07 -0.04 1.99 2.06 2yreA12 GLU 56 HG2 -0.00 0.13 -0.13 -0.04 2.34 2.30 2yreA12 GLU 56 HG3 0.02 0.08 -0.08 -0.04 2.34 2.32 2yreA12 ARG 57 H 0.04 -0.01 0.12 -0.55 8.46 8.05 2yreA12 ARG 57 HA 0.01 -0.02 0.21 -0.75 4.34 3.79 2yreA12 ARG 57 HB2 0.02 -0.03 0.06 -0.04 1.90 1.91 2yreA12 ARG 57 HB3 0.02 -0.02 0.08 -0.04 1.80 1.83 2yreA12 ARG 57 HG2 0.00 0.01 -0.29 -0.04 1.67 1.35 2yreA12 ARG 57 HG3 0.00 -0.02 -0.18 -0.04 1.67 1.43 2yreA12 ARG 57 HD2 -0.00 0.01 -0.11 -0.04 3.22 3.08 2yreA12 ARG 57 HD3 0.01 -0.02 -0.06 -0.04 3.22 3.11 2yreA12 VAL 58 H -0.00 0.47 0.16 -0.55 8.24 8.32 2yreA12 VAL 58 HA 0.00 0.13 0.78 -0.75 4.13 4.28 2yreA12 VAL 58 HB 0.00 -0.00 0.08 -0.04 2.12 2.15 2yreA12 VAL 58 HG13 -0.00 0.01 -0.36 -0.04 0.97 0.58 2yreA12 VAL 58 HG23 -0.01 -0.07 -0.09 -0.04 0.95 0.75 2yreA12 PRO 59 HA 0.01 0.11 0.57 -0.51 4.44 4.61 2yreA12 PRO 59 HB2 0.03 0.04 0.02 -0.04 2.28 2.33 2yreA12 PRO 59 HB3 0.01 0.04 0.11 -0.04 2.02 2.14 2yreA12 PRO 59 HG2 0.02 0.02 0.07 -0.04 2.03 2.09 2yreA12 PRO 59 HG3 0.01 0.02 0.07 -0.04 2.03 2.10 2yreA12 PRO 59 HD2 0.01 0.12 0.23 -0.04 3.68 4.00 2yreA12 PRO 59 HD3 0.01 0.13 0.15 -0.04 3.65 3.90 2yreA12 CYS 60 H 0.03 0.48 0.22 -0.55 8.50 8.68 2yreA12 CYS 60 HA 0.04 -0.01 0.33 -0.75 4.58 4.19 2yreA12 CYS 60 HB2 0.07 0.10 0.05 -0.04 2.97 3.15 2yreA12 CYS 60 HB3 0.10 0.03 0.01 -0.04 2.97 3.06 2yreA12 LEU 61 H 0.02 0.11 0.16 -0.55 8.37 8.12 2yreA12 LEU 61 HA 0.01 0.16 0.41 -0.75 4.35 4.18 2yreA12 LEU 61 HB2 -0.02 -0.08 0.13 -0.04 1.64 1.62 2yreA12 LEU 61 HB3 -0.03 0.04 -0.01 -0.04 1.64 1.60 2yreA12 LEU 61 HG -0.00 0.01 0.11 -0.04 1.64 1.71 2yreA12 LEU 61 HD13 -0.02 -0.00 0.02 -0.04 0.93 0.88 2yreA12 LEU 61 HD23 -0.00 0.02 0.07 -0.04 0.89 0.94 2yreA12 ASN 62 H -0.03 0.03 -0.45 -0.55 8.53 7.53 2yreA12 ASN 62 HA -0.10 0.21 0.66 -0.75 4.76 4.77 2yreA12 ASN 62 HB2 -0.49 -0.00 0.08 -0.04 2.88 2.43 2yreA12 ASN 62 HB3 -0.41 0.11 -0.08 -0.04 2.79 2.36 2yreA12 ASN 62 HD21 -0.15 0.06 -0.09 -0.04 7.03 6.82 2yreA12 ASN 62 HD22 -0.10 0.01 -0.06 -0.04 7.74 7.55 2yreA12 SER 63 H 0.05 0.64 -0.62 -0.55 8.46 7.98 2yreA12 SER 63 HA 0.09 -0.06 0.47 -0.75 4.49 4.23 2yreA12 SER 63 HB2 0.05 0.07 0.00 -0.04 3.95 4.03 2yreA12 SER 63 HB3 0.05 0.01 0.03 -0.04 3.93 3.98 2yreA12 ASP 64 H 0.13 0.20 -0.18 -0.55 8.40 8.00 2yreA12 ASP 64 HA 0.08 0.07 0.30 -0.75 4.63 4.33 2yreA12 ASP 64 HB2 0.10 0.03 -0.04 -0.04 2.71 2.76 2yreA12 ASP 64 HB3 0.09 0.01 0.08 -0.04 2.70 2.84 2yreA12 PHE 65 H 0.44 0.17 -0.74 -0.55 8.34 7.67 2yreA12 PHE 65 HA 0.01 0.08 0.49 -0.75 4.62 4.45 2yreA12 PHE 65 HB2 0.03 0.20 0.12 -0.04 3.15 3.46 2yreA12 PHE 65 HB3 0.02 -0.02 -0.01 -0.04 3.06 3.01 2yreA12 PHE 65 HD2 0.01 -0.09 -0.05 -0.04 7.28 7.11 2yreA12 PHE 65 HE2 0.00 0.00 -0.03 -0.04 7.38 7.32 2yreA12 PHE 65 HZ 0.00 -0.01 -0.03 -0.04 7.32 7.24 2yreA12 GLY 66 H 0.18 0.10 -0.02 -0.55 8.43 8.14 2yreA12 GLY 66 HA2 0.07 0.06 0.22 -0.51 4.01 3.86 2yreA12 GLY 66 HA3 0.08 0.17 0.90 -0.51 4.01 4.65 2yreA12 CYS 67 H 0.12 0.11 0.21 -0.55 8.50 8.39 2yreA12 CYS 67 HA 0.15 0.18 0.82 -0.75 4.58 4.98 2yreA12 CYS 67 HB2 0.13 0.04 -0.02 -0.04 2.97 3.09 2yreA12 CYS 67 HB3 0.14 -0.01 0.05 -0.04 2.97 3.11 2yreA12 PRO 68 HA -0.02 0.10 0.39 -0.51 4.44 4.40 2yreA12 PRO 68 HB2 -0.17 0.00 -0.02 -0.04 2.28 2.05 2yreA12 PRO 68 HB3 -0.06 0.05 0.08 -0.04 2.02 2.05 2yreA12 PRO 68 HG2 -0.30 -0.03 0.10 -0.04 2.03 1.76 2yreA12 PRO 68 HG3 -0.09 0.07 0.10 -0.04 2.03 2.07 2yreA12 PRO 68 HD2 0.13 0.00 0.33 -0.04 3.68 4.10 2yreA12 PRO 68 HD3 0.04 0.42 0.29 -0.04 3.65 4.36 2yreA12 PHE 69 H 0.07 0.03 -0.15 -0.55 8.34 7.74 2yreA12 PHE 69 HA -0.12 0.02 0.35 -0.75 4.62 4.11 2yreA12 PHE 69 HB2 -0.31 -0.08 0.04 -0.04 3.15 2.76 2yreA12 PHE 69 HB3 -0.63 0.02 -0.07 -0.04 3.06 2.34 2yreA12 PHE 69 HD2 -0.06 -0.03 0.04 -0.04 7.28 7.19 2yreA12 PHE 69 HE2 0.05 0.01 0.03 -0.04 7.38 7.44 2yreA12 PHE 69 HZ 0.06 0.03 0.02 -0.04 7.32 7.39 2yreA12 THR 70 H 0.00 0.16 0.19 -0.55 8.28 8.08 2yreA12 THR 70 HA -0.01 0.14 0.88 -0.75 4.39 4.65 2yreA12 THR 70 HB -0.01 -0.02 -0.11 -0.04 4.32 4.14 2yreA12 THR 70 HG23 -0.01 0.07 -0.12 -0.04 1.22 1.13 2yreA12 MET 71 H -0.02 0.69 0.25 -0.55 8.47 8.85 2yreA12 MET 71 HA -0.02 0.09 0.51 -0.75 4.52 4.35 2yreA12 MET 71 HB2 -0.04 -0.14 0.10 -0.04 2.15 2.03 2yreA12 MET 71 HB3 -0.02 0.12 -0.07 -0.04 2.03 2.02 2yreA12 MET 71 HG2 -0.03 0.11 -0.24 -0.04 2.63 2.43 2yreA12 MET 71 HG3 -0.04 -0.00 -0.35 -0.04 2.56 2.13 2yreA12 MET 71 HE3 -0.08 0.04 -0.22 -0.04 2.10 1.81 2yreA12 ALA 72 H -0.06 0.06 0.11 -0.55 8.40 7.97 2yreA12 ALA 72 HA -0.03 0.52 0.38 -0.75 4.34 4.46 2yreA12 ALA 72 HB3 -0.15 -0.01 0.04 -0.04 1.41 1.25 2yreA12 ARG 73 H -0.01 0.93 0.31 -0.55 8.46 9.13 2yreA12 ARG 73 HA -0.01 0.08 0.48 -0.75 4.34 4.14 2yreA12 ARG 73 HB2 -0.01 0.23 0.22 -0.04 1.90 2.31 2yreA12 ARG 73 HB3 -0.00 -0.11 0.20 -0.04 1.80 1.84 2yreA12 ARG 73 HG2 -0.01 -0.10 -0.03 -0.04 1.67 1.49 2yreA12 ARG 73 HG3 -0.01 -0.03 0.11 -0.04 1.67 1.71 2yreA12 ARG 73 HD2 -0.01 0.06 0.03 -0.04 3.22 3.27 2yreA12 ARG 73 HD3 -0.01 -0.08 0.03 -0.04 3.22 3.13 2yreA12 ASN 74 H -0.05 0.18 -0.23 -0.55 8.53 7.89 2yreA12 ASN 74 HA -0.02 0.16 0.58 -0.75 4.76 4.72 2yreA12 ASN 74 HB2 -0.02 0.04 0.15 -0.04 2.88 3.00 2yreA12 ASN 74 HB3 0.01 0.02 0.07 -0.04 2.79 2.84 2yreA12 ASN 74 HD21 0.12 0.04 0.02 -0.04 7.03 7.17 2yreA12 ASN 74 HD22 -0.27 0.02 -0.03 -0.04 7.74 7.41 2yreA12 LYS 75 H -0.06 0.29 -0.88 -0.55 8.42 7.22 2yreA12 LYS 75 HA -0.06 0.19 0.85 -0.75 4.32 4.54 2yreA12 LYS 75 HB2 -0.13 0.02 -0.09 -0.04 1.87 1.63 2yreA12 LYS 75 HB3 -0.09 0.05 -0.01 -0.04 1.79 1.70 2yreA12 LYS 75 HG2 -0.06 -0.01 -0.03 -0.04 1.46 1.32 2yreA12 LYS 75 HG3 -0.04 0.01 -0.27 -0.04 1.46 1.12 2yreA12 LYS 75 HD2 -0.04 -0.10 0.10 -0.04 1.69 1.61 2yreA12 LYS 75 HD3 -0.07 0.04 0.04 -0.04 1.68 1.65 2yreA12 LYS 75 HE2 -0.03 0.02 -0.01 -0.04 2.99 2.93 2yreA12 LYS 75 HE3 -0.03 0.02 -0.02 -0.04 2.99 2.91 2yreA12 VAL 76 H -0.03 0.32 -0.06 -0.55 8.24 7.92 2yreA12 VAL 76 HA 0.02 0.05 0.28 -0.75 4.13 3.72 2yreA12 VAL 76 HB -0.00 0.11 0.15 -0.04 2.12 2.34 2yreA12 VAL 76 HG13 0.05 -0.09 -0.02 -0.04 0.97 0.86 2yreA12 VAL 76 HG23 -0.00 0.08 -0.06 -0.04 0.95 0.92 2yreA12 ALA 77 H -0.02 0.21 -0.33 -0.55 8.40 7.72 2yreA12 ALA 77 HA -0.04 0.03 0.34 -0.75 4.34 3.92 2yreA12 ALA 77 HB3 -0.03 0.05 -0.01 -0.04 1.41 1.38 2yreA12 GLU 78 H -0.02 0.18 -0.19 -0.55 8.60 8.02 2yreA12 GLU 78 HA -0.04 0.00 0.30 -0.75 4.29 3.80 2yreA12 GLU 78 HB2 -0.02 0.21 0.08 -0.04 2.09 2.32 2yreA12 GLU 78 HB3 -0.02 0.00 -0.02 -0.04 1.99 1.92 2yreA12 GLU 78 HG2 -0.03 -0.01 0.07 -0.04 2.34 2.33 2yreA12 GLU 78 HG3 -0.02 0.01 0.04 -0.04 2.34 2.32 2yreA12 HIS 79 H 0.03 0.33 -0.85 -0.55 8.41 7.38 2yreA12 HIS 79 HA -0.17 0.10 0.65 -0.75 4.63 4.46 2yreA12 HIS 79 HB2 -0.17 -0.04 -0.02 -0.04 3.26 2.99 2yreA12 HIS 79 HB3 -0.12 0.16 0.14 -0.04 3.20 3.34 2yreA12 HIS 79 HD2 -0.86 0.05 -0.05 -0.04 6.97 6.06 2yreA12 HIS 79 HE1 -0.10 -0.08 -0.05 -0.04 7.75 7.48 2yreA12 LEU 80 H -0.08 0.60 0.26 -0.55 8.37 8.61 2yreA12 LEU 80 HA -0.33 -0.08 0.39 -0.75 4.35 3.58 2yreA12 LEU 80 HB2 -0.09 0.09 0.23 -0.04 1.64 1.84 2yreA12 LEU 80 HB3 -0.12 0.01 -0.01 -0.04 1.64 1.49 2yreA12 LEU 80 HG -0.02 0.03 -0.12 -0.04 1.64 1.48 2yreA12 LEU 80 HD13 -0.04 -0.01 -0.04 -0.04 0.93 0.80 2yreA12 LEU 80 HD23 -0.09 -0.04 0.01 -0.04 0.89 0.74 2yreA12 GLU 81 H -0.13 0.43 -0.21 -0.55 8.60 8.15 2yreA12 GLU 81 HA -0.10 0.01 0.32 -0.75 4.29 3.76 2yreA12 GLU 81 HB2 -0.07 -0.00 -0.03 -0.04 2.09 1.94 2yreA12 GLU 81 HB3 -0.07 -0.06 0.03 -0.04 1.99 1.84 2yreA12 GLU 81 HG2 -0.08 -0.00 -0.10 -0.04 2.34 2.12 2yreA12 GLU 81 HG3 -0.11 0.05 -0.11 -0.04 2.34 2.13 2yreA12 MET 82 H -0.24 0.27 -0.57 -0.55 8.47 7.39 2yreA12 MET 82 HA -0.13 0.17 0.82 -0.75 4.52 4.63 2yreA12 MET 82 HB2 -0.11 -0.07 0.17 -0.04 2.15 2.10 2yreA12 MET 82 HB3 -0.10 -0.05 -0.00 -0.04 2.03 1.84 2yreA12 MET 82 HG2 -0.14 0.13 0.16 -0.04 2.63 2.75 2yreA12 MET 82 HG3 -0.32 0.16 -0.09 -0.04 2.56 2.28 2yreA12 MET 82 HE3 -0.13 -0.02 0.02 -0.04 2.10 1.94 2yreA12 CYS 83 H -0.37 0.41 -0.25 -0.55 8.50 7.74 2yreA12 CYS 83 HA -0.54 0.07 0.61 -0.75 4.58 3.96 2yreA12 CYS 83 HB2 -1.26 -0.02 -0.13 -0.04 2.97 1.51 2yreA12 CYS 83 HB3 -0.38 0.17 0.23 -0.04 2.97 2.95 2yreA12 PRO 84 HA -0.03 0.19 0.46 -0.51 4.44 4.55 2yreA12 PRO 84 HB2 0.05 0.05 0.01 -0.04 2.28 2.35 2yreA12 PRO 84 HB3 0.05 0.08 0.13 -0.04 2.02 2.23 2yreA12 PRO 84 HG2 0.12 -0.10 0.16 -0.04 2.03 2.17 2yreA12 PRO 84 HG3 0.18 0.09 0.13 -0.04 2.03 2.39 2yreA12 PRO 84 HD2 0.01 0.00 0.26 -0.04 3.68 3.91 2yreA12 PRO 84 HD3 -0.01 0.30 0.29 -0.04 3.65 4.19 2yreA12 ALA 85 H 0.02 0.14 0.01 -0.55 8.40 8.02 2yreA12 ALA 85 HA 0.05 0.12 0.33 -0.75 4.34 4.09 2yreA12 ALA 85 HB3 -0.03 -0.00 0.00 -0.04 1.41 1.34 2yreA12 SER 86 H -0.13 0.03 -0.80 -0.55 8.46 7.01 2yreA12 SER 86 HA -0.20 0.00 0.30 -0.75 4.49 3.84 2yreA12 SER 86 HB2 -0.16 0.36 0.05 -0.04 3.95 4.16 2yreA12 SER 86 HB3 -0.12 -0.04 0.01 -0.04 3.93 3.73 2yreA12 VAL 87 H -0.06 0.49 -0.53 -0.55 8.24 7.59 2yreA12 VAL 87 HA -0.02 0.04 0.30 -0.75 4.13 3.70 2yreA12 VAL 87 HB 0.01 -0.08 0.15 -0.04 2.12 2.17 2yreA12 VAL 87 HG13 0.05 0.05 0.00 -0.04 0.97 1.03 2yreA12 VAL 87 HG23 -0.00 0.04 -0.20 -0.04 0.95 0.74 2yreA12 SER 88 H -0.07 -0.02 -0.70 -0.55 8.46 7.13 2yreA12 SER 88 HA -0.04 0.11 0.74 -0.75 4.49 4.55 2yreA12 SER 88 HB2 -0.05 -0.15 0.09 -0.04 3.95 3.79 2yreA12 SER 88 HB3 -0.07 0.08 0.00 -0.04 3.93 3.90 2yreA12 GLY 89 H -0.03 0.03 0.10 -0.55 8.43 7.98 2yreA12 GLY 89 HA2 -0.02 -0.01 0.36 -0.51 4.01 3.83 2yreA12 GLY 89 HA3 -0.03 0.09 0.40 -0.51 4.01 3.96 2yreA12 PRO 90 HA -0.01 0.10 0.38 -0.51 4.44 4.40 2yreA12 PRO 90 HB2 -0.01 0.03 0.03 -0.04 2.28 2.29 2yreA12 PRO 90 HB3 -0.01 0.01 0.11 -0.04 2.02 2.08 2yreA12 PRO 90 HG2 -0.01 0.05 0.02 -0.04 2.03 2.05 2yreA12 PRO 90 HG3 -0.01 0.02 0.07 -0.04 2.03 2.06 2yreA12 PRO 90 HD2 -0.02 0.12 0.22 -0.04 3.68 3.96 2yreA12 PRO 90 HD3 -0.02 0.09 0.17 -0.04 3.65 3.86 2yreA12 SER 91 H -0.02 0.07 -0.50 -0.55 8.46 7.47 2yreA12 SER 91 HA -0.01 0.08 0.60 -0.75 4.49 4.41 2yreA12 SER 91 HB2 -0.02 0.06 0.13 -0.04 3.95 4.07 2yreA12 SER 91 HB3 -0.01 -0.01 0.06 -0.04 3.93 3.93 2yreA12 SER 92 H -0.00 0.41 0.06 -0.55 8.46 8.37 2yreA12 SER 92 HA -0.00 0.12 0.82 -0.75 4.49 4.68 2yreA12 SER 92 HB2 0.00 -0.07 -0.04 -0.04 3.95 3.80 2yreA12 SER 92 HB3 -0.01 0.22 -0.29 -0.04 3.93 3.81 2yreA12 GLY 93 H 0.01 0.15 0.03 -0.55 8.43 8.07 2yreA12 GLY 93 HA2 0.01 0.18 0.49 -0.51 4.01 4.18 2yreA12 GLY 93 HA3 0.01 0.05 0.13 -0.51 4.01 3.68