============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. HIS 14 0.900 13.001 15.481 -5.946 -99.200 -91.000 PHE 24 1.000 -0.405 0.242 7.577 -99.200 -91.000 HIS 25 0.900 -4.830 -0.796 14.296 -99.200 -91.000 PHE 29 1.000 -1.987 -4.971 8.520 -99.200 -91.000 PHE 50 1.000 -2.062 10.469 -8.628 -99.200 -91.000 PHE 59 1.000 7.227 2.229 6.239 -99.200 -91.000 HIS 62 0.900 3.336 4.596 12.913 -99.200 -91.000 PHE 71 1.000 4.414 8.481 -6.028 -99.200 -91.000 TYR 79 0.840 -2.472 15.673 -9.185 -99.200 -91.000 TRP 88 1.040 -12.470 8.282 1.945 -99.200 -91.000 TRP6 88 1.020 -13.636 8.279 3.996 -99.200 -91.000 PHE 89 1.000 -5.394 3.160 0.661 -99.200 -91.000 TRP 99 1.040 10.410 10.470 4.956 -99.200 -91.000 TRP6 99 1.020 12.226 9.107 4.314 -99.200 -91.000 TYR 105 0.840 6.925 6.502 9.541 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ditA12 GLY 1 HA2 0.00 -0.01 0.15 -0.51 4.01 3.64 2ditA12 GLY 1 HA3 0.00 -0.10 0.21 -0.51 4.01 3.61 2ditA12 SER 2 H 0.00 0.09 0.03 -0.55 8.46 8.04 2ditA12 SER 2 HA 0.00 0.17 0.61 -0.75 4.49 4.51 2ditA12 SER 2 HB2 0.00 -0.03 0.17 -0.04 3.95 4.05 2ditA12 SER 2 HB3 0.00 0.00 0.23 -0.04 3.93 4.13 2ditA12 SER 3 H 0.00 0.64 -0.58 -0.55 8.46 7.98 2ditA12 SER 3 HA 0.00 0.08 0.42 -0.75 4.49 4.23 2ditA12 SER 3 HB2 0.00 -0.02 -0.22 -0.04 3.95 3.67 2ditA12 SER 3 HB3 0.00 -0.13 0.06 -0.04 3.93 3.82 2ditA12 GLY 4 H 0.00 0.07 0.01 -0.55 8.43 7.96 2ditA12 GLY 4 HA2 0.00 -0.05 0.35 -0.51 4.01 3.80 2ditA12 GLY 4 HA3 0.00 0.28 0.83 -0.51 4.01 4.62 2ditA12 SER 5 H 0.00 0.15 0.10 -0.55 8.46 8.16 2ditA12 SER 5 HA 0.00 0.12 0.65 -0.75 4.49 4.51 2ditA12 SER 5 HB2 0.01 0.02 0.04 -0.04 3.95 3.97 2ditA12 SER 5 HB3 0.00 0.01 0.08 -0.04 3.93 3.98 2ditA12 SER 6 H 0.01 0.28 0.11 -0.55 8.46 8.31 2ditA12 SER 6 HA 0.01 0.16 0.78 -0.75 4.49 4.68 2ditA12 SER 6 HB2 0.01 0.06 -0.02 -0.04 3.95 3.96 2ditA12 SER 6 HB3 0.01 -0.00 0.21 -0.04 3.93 4.11 2ditA12 GLY 7 H 0.01 0.30 -0.09 -0.55 8.43 8.11 2ditA12 GLY 7 HA2 0.01 0.17 0.90 -0.51 4.01 4.59 2ditA12 GLY 7 HA3 0.01 -0.00 0.29 -0.51 4.01 3.80 2ditA12 GLY 8 H 0.02 0.32 0.05 -0.55 8.43 8.27 2ditA12 GLY 8 HA2 0.02 0.12 0.59 -0.51 4.01 4.23 2ditA12 GLY 8 HA3 0.02 0.04 0.21 -0.51 4.01 3.77 2ditA12 PRO 9 HA 0.04 0.04 0.51 -0.51 4.44 4.52 2ditA12 PRO 9 HB2 0.04 0.05 0.05 -0.04 2.28 2.38 2ditA12 PRO 9 HB3 0.06 -0.03 0.15 -0.04 2.02 2.16 2ditA12 PRO 9 HG2 0.03 0.04 0.16 -0.04 2.03 2.22 2ditA12 PRO 9 HG3 0.04 0.01 0.10 -0.04 2.03 2.15 2ditA12 PRO 9 HD2 0.03 0.13 0.24 -0.04 3.68 4.03 2ditA12 PRO 9 HD3 0.03 0.11 0.16 -0.04 3.65 3.92 2ditA12 SER 10 H 0.02 0.29 0.26 -0.55 8.46 8.48 2ditA12 SER 10 HA -0.00 0.06 0.58 -0.75 4.49 4.38 2ditA12 SER 10 HB2 -0.00 -0.05 0.04 -0.04 3.95 3.90 2ditA12 SER 10 HB3 0.01 0.13 -0.12 -0.04 3.93 3.90 2ditA12 ARG 11 H -0.02 0.16 0.13 -0.55 8.46 8.18 2ditA12 ARG 11 HA -0.04 -0.01 0.32 -0.75 4.34 3.86 2ditA12 ARG 11 HB2 -0.02 0.03 0.16 -0.04 1.90 2.03 2ditA12 ARG 11 HB3 -0.01 -0.01 0.06 -0.04 1.80 1.79 2ditA12 ARG 11 HG2 -0.00 -0.14 -0.64 -0.04 1.67 0.84 2ditA12 ARG 11 HG3 -0.01 0.20 -0.09 -0.04 1.67 1.73 2ditA12 ARG 11 HD2 -0.01 -0.01 -0.00 -0.04 3.22 3.16 2ditA12 ARG 11 HD3 -0.00 -0.02 -0.06 -0.04 3.22 3.10 2ditA12 MET 12 H -0.09 -0.02 -0.40 -0.55 8.47 7.42 2ditA12 MET 12 HA -0.17 0.10 0.30 -0.75 4.52 3.99 2ditA12 MET 12 HB2 -0.34 -0.14 0.13 -0.04 2.15 1.76 2ditA12 MET 12 HB3 -1.23 0.03 0.00 -0.04 2.03 0.79 2ditA12 MET 12 HG2 -0.08 -0.08 -0.03 -0.04 2.63 2.40 2ditA12 MET 12 HG3 -0.07 0.07 0.02 -0.04 2.56 2.53 2ditA12 MET 12 HE3 0.13 -0.04 0.08 -0.04 2.10 2.23 2ditA12 ARG 13 H -0.19 0.00 -0.12 -0.55 8.46 7.59 2ditA12 ARG 13 HA -0.08 -0.04 0.26 -0.75 4.34 3.72 2ditA12 ARG 13 HB2 -0.04 0.39 -0.20 -0.04 1.90 2.00 2ditA12 ARG 13 HB3 -0.03 -0.05 0.27 -0.04 1.80 1.95 2ditA12 ARG 13 HG2 -0.05 -0.12 -0.15 -0.04 1.67 1.31 2ditA12 ARG 13 HG3 -0.03 0.03 -0.02 -0.04 1.67 1.61 2ditA12 ARG 13 HD2 -0.03 0.01 0.03 -0.04 3.22 3.19 2ditA12 ARG 13 HD3 -0.04 -0.03 0.02 -0.04 3.22 3.13 2ditA12 HIS 14 H -0.32 0.08 -0.12 -0.55 8.41 7.50 2ditA12 HIS 14 HA -0.02 0.14 0.55 -0.75 4.63 4.55 2ditA12 HIS 14 HB2 -0.00 -0.02 -0.01 -0.04 3.26 3.19 2ditA12 HIS 14 HB3 -0.01 0.21 -0.20 -0.04 3.20 3.16 2ditA12 HIS 14 HD2 0.00 0.19 -0.08 -0.04 6.97 7.03 2ditA12 HIS 14 HE1 0.04 -0.00 -0.17 -0.04 7.75 7.58 2ditA12 GLU 15 H 0.10 0.23 0.09 -0.55 8.60 8.47 2ditA12 GLU 15 HA 0.14 0.06 0.58 -0.75 4.29 4.33 2ditA12 GLU 15 HB2 0.01 0.23 0.26 -0.04 2.09 2.55 2ditA12 GLU 15 HB3 0.18 -0.10 0.06 -0.04 1.99 2.09 2ditA12 GLU 15 HG2 -0.44 -0.14 -0.19 -0.04 2.34 1.54 2ditA12 GLU 15 HG3 -0.13 -0.01 -0.06 -0.04 2.34 2.09 2ditA12 ARG 16 H 0.24 0.26 0.15 -0.55 8.46 8.55 2ditA12 ARG 16 HA 0.14 0.14 0.52 -0.75 4.34 4.40 2ditA12 ARG 16 HB2 0.23 -0.04 0.02 -0.04 1.90 2.08 2ditA12 ARG 16 HB3 0.33 0.01 -0.06 -0.04 1.80 2.05 2ditA12 ARG 16 HG2 0.18 -0.04 0.13 -0.04 1.67 1.90 2ditA12 ARG 16 HG3 0.19 -0.11 0.18 -0.04 1.67 1.88 2ditA12 ARG 16 HD2 0.11 -0.04 0.11 -0.04 3.22 3.36 2ditA12 ARG 16 HD3 0.16 0.07 0.08 -0.04 3.22 3.49 2ditA12 VAL 17 H 0.23 0.48 -0.51 -0.55 8.24 7.89 2ditA12 VAL 17 HA 0.28 0.33 0.87 -0.75 4.13 4.86 2ditA12 VAL 17 HB 0.46 -0.09 -0.08 -0.04 2.12 2.37 2ditA12 VAL 17 HG13 0.05 0.02 -0.27 -0.04 0.97 0.73 2ditA12 VAL 17 HG23 0.27 -0.02 -0.31 -0.04 0.95 0.85 2ditA12 VAL 18 H 0.21 0.44 0.24 -0.55 8.24 8.58 2ditA12 VAL 18 HA 0.11 0.26 1.22 -0.75 4.13 4.97 2ditA12 VAL 18 HB 0.00 0.06 0.07 -0.04 2.12 2.22 2ditA12 VAL 18 HG13 -0.10 -0.04 -0.28 -0.04 0.97 0.50 2ditA12 VAL 18 HG23 0.16 0.02 -0.06 -0.04 0.95 1.03 2ditA12 ILE 19 H 0.06 0.55 0.31 -0.55 8.25 8.62 2ditA12 ILE 19 HA -0.06 0.38 1.08 -0.75 4.18 4.82 2ditA12 ILE 19 HB 0.06 0.01 -0.00 -0.04 1.89 1.92 2ditA12 ILE 19 HG12 0.17 -0.01 -0.13 -0.04 1.49 1.48 2ditA12 ILE 19 HG13 0.13 -0.06 -0.05 -0.04 1.21 1.18 2ditA12 ILE 19 HG23 -0.01 -0.00 -0.02 -0.04 0.93 0.85 2ditA12 ILE 19 HD13 -0.19 0.01 -0.36 -0.04 0.88 0.30 2ditA12 ILE 20 H -0.14 0.17 0.33 -0.55 8.25 8.06 2ditA12 ILE 20 HA -0.12 0.51 1.10 -0.75 4.18 4.91 2ditA12 ILE 20 HB -0.20 -0.15 0.03 -0.04 1.89 1.52 2ditA12 ILE 20 HG12 -0.10 -0.15 -0.49 -0.04 1.49 0.71 2ditA12 ILE 20 HG13 -0.15 -0.06 -0.15 -0.04 1.21 0.81 2ditA12 ILE 20 HG23 -0.28 0.08 -0.07 -0.04 0.93 0.62 2ditA12 ILE 20 HD13 -0.08 0.07 -0.11 -0.04 0.88 0.71 2ditA12 LYS 21 H -0.14 0.26 0.25 -0.55 8.42 8.23 2ditA12 LYS 21 HA -0.21 0.54 1.15 -0.75 4.32 5.05 2ditA12 LYS 21 HB2 -0.09 -0.02 0.07 -0.04 1.87 1.78 2ditA12 LYS 21 HB3 -0.09 0.01 0.15 -0.04 1.79 1.82 2ditA12 LYS 21 HG2 -0.07 -0.06 -0.20 -0.04 1.46 1.09 2ditA12 LYS 21 HG3 -0.04 -0.02 -0.05 -0.04 1.46 1.32 2ditA12 LYS 21 HD2 -0.16 0.17 0.02 -0.04 1.69 1.68 2ditA12 LYS 21 HD3 -0.18 -0.01 -0.28 -0.04 1.68 1.16 2ditA12 LYS 21 HE2 -0.12 -0.06 -0.07 -0.04 2.99 2.70 2ditA12 LYS 21 HE3 0.05 -0.06 -0.10 -0.04 2.99 2.84 2ditA12 ASN 22 H -0.16 0.51 0.29 -0.55 8.53 8.63 2ditA12 ASN 22 HA -0.12 -0.02 0.29 -0.75 4.76 4.16 2ditA12 ASN 22 HB2 -0.09 -0.11 -0.06 -0.04 2.88 2.57 2ditA12 ASN 22 HB3 -0.13 0.24 0.26 -0.04 2.79 3.13 2ditA12 ASN 22 HD21 -0.13 0.42 0.17 -0.04 7.03 7.45 2ditA12 ASN 22 HD22 -0.06 -0.11 0.03 -0.04 7.74 7.56 2ditA12 MET 23 H -0.28 0.02 -0.11 -0.55 8.47 7.55 2ditA12 MET 23 HA -0.02 0.28 0.77 -0.75 4.52 4.80 2ditA12 MET 23 HB2 -0.34 -0.07 -0.16 -0.04 2.15 1.54 2ditA12 MET 23 HB3 -0.33 0.11 -0.30 -0.04 2.03 1.47 2ditA12 MET 23 HG2 -0.29 0.30 -0.41 -0.04 2.63 2.20 2ditA12 MET 23 HG3 -0.15 -0.13 -0.28 -0.04 2.56 1.96 2ditA12 MET 23 HE3 0.08 -0.01 -0.27 -0.04 2.10 1.86 2ditA12 PHE 24 H -0.37 0.02 0.08 -0.55 8.34 7.51 2ditA12 PHE 24 HA 0.14 0.19 0.53 -0.75 4.62 4.72 2ditA12 PHE 24 HB2 0.44 -0.05 0.02 -0.04 3.15 3.51 2ditA12 PHE 24 HB3 0.21 0.08 -0.32 -0.04 3.06 2.99 2ditA12 PHE 24 HD2 0.13 0.03 -0.44 -0.04 7.28 6.96 2ditA12 PHE 24 HE2 0.03 0.17 -0.40 -0.04 7.38 7.14 2ditA12 PHE 24 HZ 0.04 0.29 -0.23 -0.04 7.32 7.39 2ditA12 HIS 25 H 0.17 0.19 0.11 -0.55 8.41 8.34 2ditA12 HIS 25 HA -0.02 0.30 0.81 -0.75 4.63 4.97 2ditA12 HIS 25 HB2 -0.07 0.07 -0.24 -0.04 3.26 2.99 2ditA12 HIS 25 HB3 -0.17 -0.14 -0.02 -0.04 3.20 2.83 2ditA12 HIS 25 HD2 -0.06 0.07 0.10 -0.04 6.97 7.04 2ditA12 HIS 25 HE1 -0.04 -0.01 0.08 -0.04 7.75 7.74 2ditA12 PRO 26 HA -0.09 0.09 0.53 -0.51 4.44 4.47 2ditA12 PRO 26 HB2 0.03 -0.02 0.03 -0.04 2.28 2.27 2ditA12 PRO 26 HB3 0.13 0.50 0.17 -0.04 2.02 2.78 2ditA12 PRO 26 HG2 -0.23 -0.11 0.21 -0.04 2.03 1.86 2ditA12 PRO 26 HG3 -0.16 0.19 0.08 -0.04 2.03 2.09 2ditA12 PRO 26 HD2 -1.48 0.14 0.37 -0.04 3.68 2.67 2ditA12 PRO 26 HD3 -0.21 0.32 0.22 -0.04 3.65 3.94 2ditA12 MET 27 H 0.11 0.24 0.06 -0.55 8.47 8.33 2ditA12 MET 27 HA 0.04 0.10 0.37 -0.75 4.52 4.27 2ditA12 MET 27 HB2 0.22 0.01 0.05 -0.04 2.15 2.39 2ditA12 MET 27 HB3 0.04 0.05 0.09 -0.04 2.03 2.17 2ditA12 MET 27 HG2 0.09 -0.03 0.09 -0.04 2.63 2.74 2ditA12 MET 27 HG3 0.18 0.04 0.07 -0.04 2.56 2.80 2ditA12 MET 27 HE3 0.03 0.00 -0.00 -0.04 2.10 2.09 2ditA12 ASP 28 H -0.20 0.05 -1.11 -0.55 8.40 6.60 2ditA12 ASP 28 HA -0.05 0.16 0.65 -0.75 4.63 4.64 2ditA12 ASP 28 HB2 -0.32 0.19 0.08 -0.04 2.71 2.61 2ditA12 ASP 28 HB3 -0.08 -0.02 -0.02 -0.04 2.70 2.53 2ditA12 PHE 29 H -0.57 0.32 0.07 -0.55 8.34 7.61 2ditA12 PHE 29 HA 0.03 0.22 0.52 -0.75 4.62 4.63 2ditA12 PHE 29 HB2 0.02 0.10 0.09 -0.04 3.15 3.33 2ditA12 PHE 29 HB3 -0.00 -0.06 0.11 -0.04 3.06 3.07 2ditA12 PHE 29 HD2 0.02 -0.02 0.07 -0.04 7.28 7.30 2ditA12 PHE 29 HE2 0.03 0.03 -0.14 -0.04 7.38 7.25 2ditA12 PHE 29 HZ -0.19 -0.08 -0.14 -0.04 7.32 6.87 2ditA12 GLU 30 H 0.07 0.24 -0.40 -0.55 8.60 7.97 2ditA12 GLU 30 HA 0.08 0.05 0.33 -0.75 4.29 4.00 2ditA12 GLU 30 HB2 0.04 0.12 -0.02 -0.04 2.09 2.19 2ditA12 GLU 30 HB3 0.04 -0.00 0.01 -0.04 1.99 2.00 2ditA12 GLU 30 HG2 0.09 0.04 -0.01 -0.04 2.34 2.41 2ditA12 GLU 30 HG3 0.05 -0.03 -0.02 -0.04 2.34 2.29 2ditA12 ASP 31 H 0.05 0.21 -0.49 -0.55 8.40 7.62 2ditA12 ASP 31 HA 0.03 0.09 0.58 -0.75 4.63 4.57 2ditA12 ASP 31 HB2 0.02 -0.03 0.09 -0.04 2.71 2.75 2ditA12 ASP 31 HB3 0.02 0.14 0.17 -0.04 2.70 3.00 2ditA12 ASP 32 H 0.08 0.30 -0.14 -0.55 8.40 8.10 2ditA12 ASP 32 HA 0.05 0.15 0.50 -0.75 4.63 4.57 2ditA12 ASP 32 HB2 0.05 -0.01 -0.14 -0.04 2.71 2.57 2ditA12 ASP 32 HB3 0.05 -0.23 0.00 -0.04 2.70 2.48 2ditA12 PRO 33 HA 0.04 0.13 0.52 -0.51 4.44 4.62 2ditA12 PRO 33 HB2 -0.01 0.00 -0.00 -0.04 2.28 2.23 2ditA12 PRO 33 HB3 0.00 0.10 0.12 -0.04 2.02 2.20 2ditA12 PRO 33 HG2 0.01 -0.04 0.13 -0.04 2.03 2.09 2ditA12 PRO 33 HG3 0.01 0.11 0.10 -0.04 2.03 2.20 2ditA12 PRO 33 HD2 0.03 0.11 0.26 -0.04 3.68 4.04 2ditA12 PRO 33 HD3 0.03 0.26 0.15 -0.04 3.65 4.05 2ditA12 LEU 34 H 0.03 0.22 -0.05 -0.55 8.37 8.03 2ditA12 LEU 34 HA 0.01 0.04 0.35 -0.75 4.35 3.99 2ditA12 LEU 34 HB2 0.03 0.01 0.04 -0.04 1.64 1.69 2ditA12 LEU 34 HB3 0.02 0.04 -0.03 -0.04 1.64 1.63 2ditA12 LEU 34 HG 0.01 0.07 0.04 -0.04 1.64 1.72 2ditA12 LEU 34 HD13 0.00 0.01 0.03 -0.04 0.93 0.93 2ditA12 LEU 34 HD23 0.01 -0.00 0.07 -0.04 0.89 0.92 2ditA12 VAL 35 H 0.10 0.21 -0.48 -0.55 8.24 7.51 2ditA12 VAL 35 HA 0.12 0.03 0.32 -0.75 4.13 3.85 2ditA12 VAL 35 HB 0.39 0.08 0.02 -0.04 2.12 2.57 2ditA12 VAL 35 HG13 0.26 -0.01 -0.13 -0.04 0.97 1.05 2ditA12 VAL 35 HG23 0.10 0.01 -0.01 -0.04 0.95 1.01 2ditA12 LEU 36 H 0.13 0.31 -0.07 -0.55 8.37 8.19 2ditA12 LEU 36 HA -0.19 0.00 0.44 -0.75 4.35 3.85 2ditA12 LEU 36 HB2 -1.04 0.00 0.17 -0.04 1.64 0.73 2ditA12 LEU 36 HB3 -0.34 0.09 0.09 -0.04 1.64 1.45 2ditA12 LEU 36 HG -0.49 -0.05 0.03 -0.04 1.64 1.09 2ditA12 LEU 36 HD13 -1.75 -0.01 0.01 -0.04 0.93 -0.87 2ditA12 LEU 36 HD23 -0.47 0.01 0.02 -0.04 0.89 0.41 2ditA12 ASN 37 H -0.04 0.47 -0.23 -0.55 8.53 8.17 2ditA12 ASN 37 HA -0.07 0.01 0.41 -0.75 4.76 4.35 2ditA12 ASN 37 HB2 -0.02 0.05 0.23 -0.04 2.88 3.10 2ditA12 ASN 37 HB3 -0.03 -0.00 -0.00 -0.04 2.79 2.72 2ditA12 ASN 37 HD21 -0.05 0.01 -0.03 -0.04 7.03 6.92 2ditA12 ASN 37 HD22 -0.05 -0.01 0.01 -0.04 7.74 7.65 2ditA12 GLU 38 H 0.00 0.74 0.11 -0.55 8.60 8.91 2ditA12 GLU 38 HA -0.02 0.01 0.36 -0.75 4.29 3.89 2ditA12 GLU 38 HB2 -0.01 -0.00 -0.04 -0.04 2.09 2.00 2ditA12 GLU 38 HB3 -0.01 -0.02 0.07 -0.04 1.99 2.00 2ditA12 GLU 38 HG2 0.03 -0.05 -0.10 -0.04 2.34 2.18 2ditA12 GLU 38 HG3 0.05 0.19 0.20 -0.04 2.34 2.74 2ditA12 ILE 39 H 0.05 0.50 -0.26 -0.55 8.25 8.00 2ditA12 ILE 39 HA 0.16 0.02 0.39 -0.75 4.18 4.00 2ditA12 ILE 39 HB 0.09 0.01 0.15 -0.04 1.89 2.10 2ditA12 ILE 39 HG12 0.32 -0.00 0.03 -0.04 1.49 1.79 2ditA12 ILE 39 HG13 0.17 0.09 0.14 -0.04 1.21 1.57 2ditA12 ILE 39 HG23 0.34 -0.01 -0.26 -0.04 0.93 0.96 2ditA12 ILE 39 HD13 0.41 -0.06 -0.11 -0.04 0.88 1.08 2ditA12 ARG 40 H -0.04 0.74 -0.04 -0.55 8.46 8.57 2ditA12 ARG 40 HA -0.05 -0.06 0.34 -0.75 4.34 3.82 2ditA12 ARG 40 HB2 -0.16 0.13 0.20 -0.04 1.90 2.03 2ditA12 ARG 40 HB3 -0.08 0.02 0.20 -0.04 1.80 1.90 2ditA12 ARG 40 HG2 -0.09 -0.04 -0.14 -0.04 1.67 1.37 2ditA12 ARG 40 HG3 -0.16 -0.11 0.01 -0.04 1.67 1.37 2ditA12 ARG 40 HD2 -0.09 0.03 -0.02 -0.04 3.22 3.11 2ditA12 ARG 40 HD3 -0.09 0.00 -0.05 -0.04 3.22 3.04 2ditA12 GLU 41 H -0.03 0.67 -0.01 -0.55 8.60 8.69 2ditA12 GLU 41 HA -0.02 -0.01 0.35 -0.75 4.29 3.86 2ditA12 GLU 41 HB2 -0.02 -0.04 0.05 -0.04 2.09 2.04 2ditA12 GLU 41 HB3 -0.03 0.08 0.11 -0.04 1.99 2.11 2ditA12 GLU 41 HG2 -0.02 0.25 0.07 -0.04 2.34 2.59 2ditA12 GLU 41 HG3 -0.02 -0.06 -0.26 -0.04 2.34 1.96 2ditA12 ASP 42 H 0.02 0.49 -0.46 -0.55 8.40 7.90 2ditA12 ASP 42 HA -0.03 -0.02 0.41 -0.75 4.63 4.24 2ditA12 ASP 42 HB2 -0.00 0.21 0.31 -0.04 2.71 3.18 2ditA12 ASP 42 HB3 -0.37 -0.07 -0.00 -0.04 2.70 2.22 2ditA12 LEU 43 H 0.19 0.62 -0.12 -0.55 8.37 8.52 2ditA12 LEU 43 HA 0.26 0.03 0.43 -0.75 4.35 4.32 2ditA12 LEU 43 HB2 0.07 0.21 0.14 -0.04 1.64 2.02 2ditA12 LEU 43 HB3 0.01 -0.08 -0.08 -0.04 1.64 1.45 2ditA12 LEU 43 HG 0.08 0.07 -0.06 -0.04 1.64 1.69 2ditA12 LEU 43 HD13 -0.10 -0.03 -0.15 -0.04 0.93 0.62 2ditA12 LEU 43 HD23 -0.09 -0.01 -0.05 -0.04 0.89 0.71 2ditA12 ARG 44 H 0.03 0.40 -0.36 -0.55 8.46 7.99 2ditA12 ARG 44 HA -0.03 0.05 0.53 -0.75 4.34 4.13 2ditA12 ARG 44 HB2 -0.03 0.02 0.04 -0.04 1.90 1.89 2ditA12 ARG 44 HB3 -0.02 0.09 0.01 -0.04 1.80 1.85 2ditA12 ARG 44 HG2 -0.04 0.00 -0.00 -0.04 1.67 1.59 2ditA12 ARG 44 HG3 -0.06 -0.04 0.02 -0.04 1.67 1.54 2ditA12 ARG 44 HD2 -0.06 -0.04 -0.04 -0.04 3.22 3.04 2ditA12 ARG 44 HD3 -0.04 0.00 -0.04 -0.04 3.22 3.11 2ditA12 VAL 45 H 0.03 0.44 -0.16 -0.55 8.24 8.00 2ditA12 VAL 45 HA 0.00 0.11 0.66 -0.75 4.13 4.15 2ditA12 VAL 45 HB -0.01 -0.04 0.07 -0.04 2.12 2.10 2ditA12 VAL 45 HG13 -0.01 -0.06 -0.08 -0.04 0.97 0.78 2ditA12 VAL 45 HG23 -0.01 0.04 -0.03 -0.04 0.95 0.91 2ditA12 GLU 46 H 0.08 0.44 -0.10 -0.55 8.60 8.47 2ditA12 GLU 46 HA 0.03 0.11 0.58 -0.75 4.29 4.25 2ditA12 GLU 46 HB2 0.17 -0.03 0.05 -0.04 2.09 2.24 2ditA12 GLU 46 HB3 0.18 0.25 0.14 -0.04 1.99 2.52 2ditA12 GLU 46 HG2 0.21 0.04 0.18 -0.04 2.34 2.72 2ditA12 GLU 46 HG3 0.25 0.00 -0.32 -0.04 2.34 2.23 2ditA12 CYS 47 H 0.14 0.40 -0.12 -0.55 8.50 8.37 2ditA12 CYS 47 HA 0.56 0.05 0.39 -0.75 4.58 4.83 2ditA12 CYS 47 HB2 0.00 0.11 0.04 -0.04 2.97 3.07 2ditA12 CYS 47 HB3 0.13 -0.05 0.02 -0.04 2.97 3.03 2ditA12 SER 48 H 0.07 0.11 -0.84 -0.55 8.46 7.25 2ditA12 SER 48 HA 0.09 -0.01 0.02 -0.75 4.49 3.84 2ditA12 SER 48 HB2 0.01 0.06 0.00 -0.04 3.95 3.97 2ditA12 SER 48 HB3 0.01 0.06 -0.01 -0.04 3.93 3.95 2ditA12 LYS 49 H -0.04 0.25 -0.53 -0.55 8.42 7.55 2ditA12 LYS 49 HA -0.10 0.03 0.29 -0.75 4.32 3.78 2ditA12 LYS 49 HB2 -0.75 0.05 0.05 -0.04 1.87 1.18 2ditA12 LYS 49 HB3 -0.35 -0.06 0.02 -0.04 1.79 1.35 2ditA12 LYS 49 HG2 -0.11 0.14 0.27 -0.04 1.46 1.72 2ditA12 LYS 49 HG3 -0.17 -0.08 0.10 -0.04 1.46 1.26 2ditA12 LYS 49 HD2 -0.10 -0.07 0.04 -0.04 1.69 1.52 2ditA12 LYS 49 HD3 -0.07 -0.03 0.03 -0.04 1.68 1.57 2ditA12 LYS 49 HE2 -0.04 0.17 0.03 -0.04 2.99 3.11 2ditA12 LYS 49 HE3 -0.05 -0.07 0.00 -0.04 2.99 2.83 2ditA12 PHE 50 H -0.08 0.16 -0.53 -0.55 8.34 7.34 2ditA12 PHE 50 HA 0.10 0.08 0.50 -0.75 4.62 4.55 2ditA12 PHE 50 HB2 0.16 0.01 -0.02 -0.04 3.15 3.26 2ditA12 PHE 50 HB3 0.15 -0.08 0.06 -0.04 3.06 3.15 2ditA12 PHE 50 HD2 0.15 0.10 -0.01 -0.04 7.28 7.48 2ditA12 PHE 50 HE2 -0.25 0.00 -0.08 -0.04 7.38 7.01 2ditA12 PHE 50 HZ -0.16 -0.01 -0.09 -0.04 7.32 7.02 2ditA12 GLY 51 H 0.23 0.16 -0.40 -0.55 8.43 7.88 2ditA12 GLY 51 HA2 0.11 0.09 0.47 -0.51 4.01 4.17 2ditA12 GLY 51 HA3 0.17 -0.19 0.41 -0.51 4.01 3.89 2ditA12 GLN 52 H 0.13 0.05 0.19 -0.55 8.47 8.30 2ditA12 GLN 52 HA 0.03 0.27 0.82 -0.75 4.36 4.72 2ditA12 GLN 52 HB2 0.04 -0.08 -0.01 -0.04 2.15 2.05 2ditA12 GLN 52 HB3 0.00 -0.08 0.08 -0.04 2.02 1.98 2ditA12 GLN 52 HG2 0.02 0.07 0.04 -0.04 2.40 2.49 2ditA12 GLN 52 HG3 0.04 0.03 -0.43 -0.04 2.39 1.99 2ditA12 GLN 52 HE21 0.03 0.04 -0.07 -0.04 6.97 6.93 2ditA12 GLN 52 HE22 0.02 -0.01 -0.03 -0.04 7.69 7.63 2ditA12 ILE 53 H -0.04 0.21 0.04 -0.55 8.25 7.92 2ditA12 ILE 53 HA -0.27 0.24 0.96 -0.75 4.18 4.36 2ditA12 ILE 53 HB -0.08 -0.01 0.15 -0.04 1.89 1.91 2ditA12 ILE 53 HG12 -0.04 -0.10 -0.15 -0.04 1.49 1.16 2ditA12 ILE 53 HG13 -0.05 0.08 0.09 -0.04 1.21 1.29 2ditA12 ILE 53 HG23 -0.17 0.01 -0.13 -0.04 0.93 0.60 2ditA12 ILE 53 HD13 -0.10 0.01 -0.39 -0.04 0.88 0.36 2ditA12 ARG 54 H -0.15 0.23 0.03 -0.55 8.46 8.01 2ditA12 ARG 54 HA -0.03 0.04 0.32 -0.75 4.34 3.92 2ditA12 ARG 54 HB2 -0.03 0.05 -0.37 -0.04 1.90 1.51 2ditA12 ARG 54 HB3 0.01 0.03 -0.18 -0.04 1.80 1.61 2ditA12 ARG 54 HG2 0.02 -0.08 -0.10 -0.04 1.67 1.47 2ditA12 ARG 54 HG3 0.06 0.01 -0.55 -0.04 1.67 1.14 2ditA12 ARG 54 HD2 0.04 -0.00 -0.03 -0.04 3.22 3.19 2ditA12 ARG 54 HD3 0.02 0.03 -0.04 -0.04 3.22 3.19 2ditA12 LYS 55 H -0.13 0.31 -0.19 -0.55 8.42 7.86 2ditA12 LYS 55 HA -0.05 0.11 0.44 -0.75 4.32 4.06 2ditA12 LYS 55 HB2 -0.01 0.08 -0.42 -0.04 1.87 1.47 2ditA12 LYS 55 HB3 -0.02 -0.10 -0.09 -0.04 1.79 1.54 2ditA12 LYS 55 HG2 -0.03 -0.03 0.06 -0.04 1.46 1.42 2ditA12 LYS 55 HG3 -0.01 0.09 0.10 -0.04 1.46 1.60 2ditA12 LYS 55 HD2 0.02 0.01 -0.05 -0.04 1.69 1.63 2ditA12 LYS 55 HD3 0.01 -0.07 -0.11 -0.04 1.68 1.47 2ditA12 LYS 55 HE2 -0.00 -0.01 -0.11 -0.04 2.99 2.82 2ditA12 LYS 55 HE3 -0.00 0.03 -0.02 -0.04 2.99 2.96 2ditA12 LEU 56 H -0.07 0.26 0.16 -0.55 8.37 8.17 2ditA12 LEU 56 HA -0.13 0.27 1.04 -0.75 4.35 4.78 2ditA12 LEU 56 HB2 -0.10 0.00 -0.17 -0.04 1.64 1.33 2ditA12 LEU 56 HB3 -0.09 -0.01 -0.01 -0.04 1.64 1.48 2ditA12 LEU 56 HG -0.13 -0.06 -0.08 -0.04 1.64 1.33 2ditA12 LEU 56 HD13 -0.10 -0.01 -0.20 -0.04 0.93 0.59 2ditA12 LEU 56 HD23 -0.07 -0.02 -0.14 -0.04 0.89 0.62 2ditA12 LEU 57 H -0.22 0.48 0.22 -0.55 8.37 8.30 2ditA12 LEU 57 HA -0.16 0.14 0.82 -0.75 4.35 4.40 2ditA12 LEU 57 HB2 -0.23 -0.08 0.10 -0.04 1.64 1.39 2ditA12 LEU 57 HB3 -0.02 0.03 -0.01 -0.04 1.64 1.60 2ditA12 LEU 57 HG -0.06 -0.10 -0.61 -0.04 1.64 0.82 2ditA12 LEU 57 HD13 0.06 -0.01 -0.10 -0.04 0.93 0.84 2ditA12 LEU 57 HD23 -0.02 0.02 -0.02 -0.04 0.89 0.83 2ditA12 LEU 58 H -0.23 0.23 0.11 -0.55 8.37 7.93 2ditA12 LEU 58 HA -0.44 0.12 0.88 -0.75 4.35 4.16 2ditA12 LEU 58 HB2 -0.28 0.02 0.06 -0.04 1.64 1.40 2ditA12 LEU 58 HB3 -0.38 -0.02 0.15 -0.04 1.64 1.35 2ditA12 LEU 58 HG -0.33 0.03 -0.11 -0.04 1.64 1.20 2ditA12 LEU 58 HD13 -0.34 0.00 -0.04 -0.04 0.93 0.50 2ditA12 LEU 58 HD23 -1.51 0.00 -0.28 -0.04 0.89 -0.94 2ditA12 PHE 59 H -0.45 0.46 0.31 -0.55 8.34 8.11 2ditA12 PHE 59 HA -0.02 0.11 0.59 -0.75 4.62 4.54 2ditA12 PHE 59 HB2 0.03 0.17 0.27 -0.04 3.15 3.58 2ditA12 PHE 59 HB3 0.04 -0.06 0.12 -0.04 3.06 3.12 2ditA12 PHE 59 HD2 -0.31 0.01 -0.28 -0.04 7.28 6.66 2ditA12 PHE 59 HE2 -0.18 0.03 -0.20 -0.04 7.38 6.99 2ditA12 PHE 59 HZ -0.18 -0.00 -0.09 -0.04 7.32 7.00 2ditA12 ASP 60 H -0.11 0.55 -0.14 -0.55 8.40 8.15 2ditA12 ASP 60 HA 0.02 0.02 0.17 -0.75 4.63 4.09 2ditA12 ASP 60 HB2 -0.13 -0.02 0.05 -0.04 2.71 2.57 2ditA12 ASP 60 HB3 -0.40 0.04 0.08 -0.04 2.70 2.38 2ditA12 ARG 61 H 0.18 -0.05 -0.73 -0.55 8.46 7.31 2ditA12 ARG 61 HA 0.12 0.04 0.34 -0.75 4.34 4.09 2ditA12 ARG 61 HB2 0.14 -0.06 0.06 -0.04 1.90 1.99 2ditA12 ARG 61 HB3 0.09 0.04 -0.04 -0.04 1.80 1.85 2ditA12 ARG 61 HG2 0.06 0.06 0.01 -0.04 1.67 1.76 2ditA12 ARG 61 HG3 0.06 0.02 0.02 -0.04 1.67 1.73 2ditA12 ARG 61 HD2 0.07 -0.00 -0.09 -0.04 3.22 3.16 2ditA12 ARG 61 HD3 0.09 -0.10 -0.01 -0.04 3.22 3.16 2ditA12 HIS 62 H 0.31 0.13 -0.03 -0.55 8.41 8.27 2ditA12 HIS 62 HA 0.04 0.07 0.41 -0.75 4.63 4.40 2ditA12 HIS 62 HB2 0.07 0.01 0.15 -0.04 3.26 3.46 2ditA12 HIS 62 HB3 -0.00 -0.13 0.05 -0.04 3.20 3.08 2ditA12 HIS 62 HD2 0.21 0.04 -0.00 -0.04 6.97 7.17 2ditA12 HIS 62 HE1 0.02 0.05 -0.03 -0.04 7.75 7.76 2ditA12 PRO 63 HA -0.34 0.08 0.56 -0.51 4.44 4.23 2ditA12 PRO 63 HB2 -0.17 0.03 0.08 -0.04 2.28 2.17 2ditA12 PRO 63 HB3 -0.18 0.04 0.21 -0.04 2.02 2.04 2ditA12 PRO 63 HG2 -0.25 0.01 0.09 -0.04 2.03 1.83 2ditA12 PRO 63 HG3 -0.16 0.06 0.12 -0.04 2.03 2.00 2ditA12 PRO 63 HD2 -0.68 0.02 0.25 -0.04 3.68 3.23 2ditA12 PRO 63 HD3 -0.18 0.27 0.27 -0.04 3.65 3.97 2ditA12 ASP 64 H -0.01 0.08 -0.32 -0.55 8.40 7.60 2ditA12 ASP 64 HA -0.04 0.21 0.70 -0.75 4.63 4.74 2ditA12 ASP 64 HB2 0.10 -0.01 0.06 -0.04 2.71 2.82 2ditA12 ASP 64 HB3 0.27 -0.00 0.03 -0.04 2.70 2.95 2ditA12 GLY 65 H -0.33 0.25 -0.76 -0.55 8.43 7.04 2ditA12 GLY 65 HA2 -2.64 0.05 0.20 -0.51 4.01 1.10 2ditA12 GLY 65 HA3 -0.94 -0.29 0.40 -0.51 4.01 2.67 2ditA12 VAL 66 H -0.34 0.25 0.01 -0.55 8.24 7.61 2ditA12 VAL 66 HA -0.31 0.62 1.12 -0.75 4.13 4.80 2ditA12 VAL 66 HB -0.36 -0.06 0.08 -0.04 2.12 1.73 2ditA12 VAL 66 HG13 -1.20 -0.01 -0.08 -0.04 0.97 -0.35 2ditA12 VAL 66 HG23 -0.99 -0.02 -0.33 -0.04 0.95 -0.42 2ditA12 ALA 67 H -0.22 0.31 0.34 -0.55 8.40 8.28 2ditA12 ALA 67 HA -0.84 0.07 0.98 -0.75 4.34 3.79 2ditA12 ALA 67 HB3 -0.14 0.02 -0.07 -0.04 1.41 1.17 2ditA12 SER 68 H -0.66 0.67 0.32 -0.55 8.46 8.24 2ditA12 SER 68 HA -0.15 0.33 1.06 -0.75 4.49 4.97 2ditA12 SER 68 HB2 -0.11 -0.00 -0.06 -0.04 3.95 3.74 2ditA12 SER 68 HB3 -0.04 -0.04 -0.08 -0.04 3.93 3.73 2ditA12 VAL 69 H -0.02 0.59 0.24 -0.55 8.24 8.50 2ditA12 VAL 69 HA -0.12 0.19 1.09 -0.75 4.13 4.54 2ditA12 VAL 69 HB 0.25 -0.06 0.20 -0.04 2.12 2.47 2ditA12 VAL 69 HG13 -0.26 0.05 -0.00 -0.04 0.97 0.71 2ditA12 VAL 69 HG23 -0.02 0.02 -0.10 -0.04 0.95 0.81 2ditA12 SER 70 H -0.09 0.66 0.29 -0.55 8.46 8.77 2ditA12 SER 70 HA 0.15 0.13 0.74 -0.75 4.49 4.76 2ditA12 SER 70 HB2 0.03 -0.06 0.01 -0.04 3.95 3.89 2ditA12 SER 70 HB3 -0.03 -0.09 0.06 -0.04 3.93 3.84 2ditA12 PHE 71 H 0.28 0.78 0.43 -0.55 8.34 9.28 2ditA12 PHE 71 HA 0.05 0.09 0.98 -0.75 4.62 4.98 2ditA12 PHE 71 HB2 0.04 0.06 0.03 -0.04 3.15 3.25 2ditA12 PHE 71 HB3 0.04 -0.17 0.14 -0.04 3.06 3.04 2ditA12 PHE 71 HD2 0.04 -0.01 -0.03 -0.04 7.28 7.24 2ditA12 PHE 71 HE2 0.05 0.10 0.01 -0.04 7.38 7.49 2ditA12 PHE 71 HZ 0.03 -0.02 -0.02 -0.04 7.32 7.27 2ditA12 ARG 72 H 0.22 0.08 0.20 -0.55 8.46 8.40 2ditA12 ARG 72 HA 0.11 0.22 0.83 -0.75 4.34 4.75 2ditA12 ARG 72 HB2 0.07 0.03 0.04 -0.04 1.90 2.00 2ditA12 ARG 72 HB3 0.10 -0.05 0.13 -0.04 1.80 1.94 2ditA12 ARG 72 HG2 0.06 0.02 -0.02 -0.04 1.67 1.70 2ditA12 ARG 72 HG3 0.08 -0.00 -0.28 -0.04 1.67 1.42 2ditA12 ARG 72 HD2 0.05 0.01 0.04 -0.04 3.22 3.28 2ditA12 ARG 72 HD3 0.06 0.01 0.13 -0.04 3.22 3.39 2ditA12 ASP 73 H 0.18 -0.02 0.15 -0.55 8.40 8.17 2ditA12 ASP 73 HA 0.10 0.32 0.93 -0.75 4.63 5.23 2ditA12 ASP 73 HB2 0.08 -0.20 0.09 -0.04 2.71 2.64 2ditA12 ASP 73 HB3 0.07 0.08 0.13 -0.04 2.70 2.93 2ditA12 PRO 74 HA -0.12 0.11 0.36 -0.51 4.44 4.27 2ditA12 PRO 74 HB2 -0.15 0.08 -0.04 -0.04 2.28 2.12 2ditA12 PRO 74 HB3 -0.26 0.08 0.04 -0.04 2.02 1.84 2ditA12 PRO 74 HG2 0.02 0.01 0.08 -0.04 2.03 2.09 2ditA12 PRO 74 HG3 0.13 0.13 0.08 -0.04 2.03 2.33 2ditA12 PRO 74 HD2 0.07 0.08 0.26 -0.04 3.68 4.04 2ditA12 PRO 74 HD3 0.15 0.25 0.21 -0.04 3.65 4.23 2ditA12 GLU 75 H -0.01 0.12 -0.16 -0.55 8.60 8.01 2ditA12 GLU 75 HA -0.06 0.16 0.43 -0.75 4.29 4.07 2ditA12 GLU 75 HB2 0.00 -0.05 0.11 -0.04 2.09 2.10 2ditA12 GLU 75 HB3 -0.02 0.09 -0.07 -0.04 1.99 1.95 2ditA12 GLU 75 HG2 -0.03 -0.01 -0.03 -0.04 2.34 2.23 2ditA12 GLU 75 HG3 -0.01 0.04 0.00 -0.04 2.34 2.33 2ditA12 GLU 76 H 0.01 0.06 -0.12 -0.55 8.60 8.00 2ditA12 GLU 76 HA 0.01 0.12 0.30 -0.75 4.29 3.97 2ditA12 GLU 76 HB2 0.09 -0.09 0.12 -0.04 2.09 2.16 2ditA12 GLU 76 HB3 0.10 0.09 -0.05 -0.04 1.99 2.09 2ditA12 GLU 76 HG2 0.19 -0.02 -0.04 -0.04 2.34 2.43 2ditA12 GLU 76 HG3 0.24 0.11 -0.10 -0.04 2.34 2.55 2ditA12 ALA 77 H -0.27 0.29 -0.29 -0.55 8.40 7.58 2ditA12 ALA 77 HA -1.37 0.07 0.36 -0.75 4.34 2.64 2ditA12 ALA 77 HB3 -0.42 0.03 -0.03 -0.04 1.41 0.95 2ditA12 ASP 78 H -0.21 0.43 -0.14 -0.55 8.40 7.93 2ditA12 ASP 78 HA -0.13 -0.03 0.34 -0.75 4.63 4.05 2ditA12 ASP 78 HB2 -0.12 0.08 0.19 -0.04 2.71 2.81 2ditA12 ASP 78 HB3 -0.09 0.06 0.14 -0.04 2.70 2.76 2ditA12 TYR 79 H -0.15 0.40 -0.77 -0.55 8.29 7.21 2ditA12 TYR 79 HA -0.16 0.08 0.67 -0.75 4.56 4.39 2ditA12 TYR 79 HB2 -0.14 -0.03 -0.01 -0.04 3.06 2.84 2ditA12 TYR 79 HB3 -0.33 0.14 0.11 -0.04 2.98 2.87 2ditA12 TYR 79 HD2 -0.02 -0.01 0.04 -0.04 7.15 7.13 2ditA12 TYR 79 HE2 0.16 0.02 -0.03 -0.04 6.85 6.96 2ditA12 CYS 80 H -0.57 0.62 0.17 -0.55 8.50 8.17 2ditA12 CYS 80 HA -0.96 0.03 0.45 -0.75 4.58 3.34 2ditA12 CYS 80 HB2 -0.34 -0.03 0.07 -0.04 2.97 2.62 2ditA12 CYS 80 HB3 -0.88 0.12 0.14 -0.04 2.97 2.30 2ditA12 ILE 81 H -0.27 0.51 -0.36 -0.55 8.25 7.59 2ditA12 ILE 81 HA -0.10 -0.01 0.26 -0.75 4.18 3.58 2ditA12 ILE 81 HB -0.06 -0.09 -0.26 -0.04 1.89 1.45 2ditA12 ILE 81 HG12 -0.07 -0.04 0.00 -0.04 1.49 1.34 2ditA12 ILE 81 HG13 -0.08 0.06 -0.08 -0.04 1.21 1.07 2ditA12 ILE 81 HG23 -0.14 -0.02 -0.19 -0.04 0.93 0.53 2ditA12 ILE 81 HD13 -0.03 0.01 -0.23 -0.04 0.88 0.59 2ditA12 GLN 82 H -0.12 0.27 -0.42 -0.55 8.47 7.65 2ditA12 GLN 82 HA -0.02 0.16 0.73 -0.75 4.36 4.47 2ditA12 GLN 82 HB2 0.04 -0.02 0.06 -0.04 2.15 2.19 2ditA12 GLN 82 HB3 0.01 -0.00 0.08 -0.04 2.02 2.07 2ditA12 GLN 82 HG2 0.03 0.04 0.24 -0.04 2.40 2.67 2ditA12 GLN 82 HG3 0.06 0.12 0.11 -0.04 2.39 2.63 2ditA12 GLN 82 HE21 0.04 0.13 0.08 -0.04 6.97 7.18 2ditA12 GLN 82 HE22 0.05 -0.06 0.01 -0.04 7.69 7.64 2ditA12 THR 83 H -0.22 0.34 -0.06 -0.55 8.28 7.80 2ditA12 THR 83 HA -0.01 0.14 0.64 -0.75 4.39 4.40 2ditA12 THR 83 HB -0.29 0.01 0.10 -0.04 4.32 4.09 2ditA12 THR 83 HG23 0.16 -0.01 -0.08 -0.04 1.22 1.25 2ditA12 LEU 84 H -0.07 0.50 -0.14 -0.55 8.37 8.11 2ditA12 LEU 84 HA 0.08 0.11 0.69 -0.75 4.35 4.48 2ditA12 LEU 84 HB2 -0.02 0.11 0.01 -0.04 1.64 1.70 2ditA12 LEU 84 HB3 0.03 -0.07 0.01 -0.04 1.64 1.57 2ditA12 LEU 84 HG 0.06 0.00 0.05 -0.04 1.64 1.72 2ditA12 LEU 84 HD13 0.13 -0.04 -0.12 -0.04 0.93 0.87 2ditA12 LEU 84 HD23 0.25 0.01 -0.13 -0.04 0.89 0.98 2ditA12 ASP 85 H -0.02 0.12 -0.60 -0.55 8.40 7.35 2ditA12 ASP 85 HA -0.05 -0.23 0.55 -0.75 4.63 4.15 2ditA12 ASP 85 HB2 -0.03 -0.08 0.29 -0.04 2.71 2.85 2ditA12 ASP 85 HB3 -0.03 0.29 0.30 -0.04 2.70 3.22 2ditA12 GLY 86 H 0.01 0.00 -0.87 -0.55 8.43 7.03 2ditA12 GLY 86 HA2 -0.08 0.24 0.92 -0.51 4.01 4.58 2ditA12 GLY 86 HA3 0.05 -0.06 0.26 -0.51 4.01 3.74 2ditA12 ARG 87 H 0.01 0.35 -0.22 -0.55 8.46 8.06 2ditA12 ARG 87 HA 0.26 0.04 0.42 -0.75 4.34 4.31 2ditA12 ARG 87 HB2 0.10 0.18 0.05 -0.04 1.90 2.19 2ditA12 ARG 87 HB3 0.43 -0.04 -0.01 -0.04 1.80 2.14 2ditA12 ARG 87 HG2 0.16 0.07 0.10 -0.04 1.67 1.96 2ditA12 ARG 87 HG3 0.18 -0.05 0.04 -0.04 1.67 1.81 2ditA12 ARG 87 HD2 0.20 -0.03 -0.02 -0.04 3.22 3.34 2ditA12 ARG 87 HD3 0.35 -0.01 0.02 -0.04 3.22 3.53 2ditA12 TRP 88 H 0.44 0.12 0.14 -0.55 7.97 8.13 2ditA12 TRP 88 HA 0.16 0.32 1.07 -0.75 4.62 5.42 2ditA12 TRP 88 HB2 0.04 -0.09 0.05 -0.04 3.23 3.20 2ditA12 TRP 88 HB3 0.05 -0.03 -0.24 -0.04 3.23 2.98 2ditA12 TRP 88 HD1 0.05 -0.05 -0.11 -0.04 7.22 7.07 2ditA12 TRP 88 HE1 0.03 0.00 -0.00 -0.04 10.20 10.19 2ditA12 TRP 88 HE3 0.04 0.08 -0.68 -0.04 7.59 6.99 2ditA12 TRP 88 HZ2 0.02 -0.02 -0.00 -0.04 7.44 7.39 2ditA12 TRP 88 HZ3 0.02 0.04 0.10 -0.04 7.13 7.25 2ditA12 TRP 88 HH2 0.02 -0.04 0.02 -0.04 7.19 7.14 2ditA12 PHE 89 H 0.33 0.79 0.23 -0.55 8.34 9.14 2ditA12 PHE 89 HA 0.13 0.09 0.97 -0.75 4.62 5.05 2ditA12 PHE 89 HB2 0.06 0.06 0.08 -0.04 3.15 3.31 2ditA12 PHE 89 HB3 0.11 0.16 0.05 -0.04 3.06 3.34 2ditA12 PHE 89 HD2 0.09 -0.10 -0.45 -0.04 7.28 6.78 2ditA12 PHE 89 HE2 0.06 0.02 -0.10 -0.04 7.38 7.32 2ditA12 PHE 89 HZ 0.05 -0.02 -0.25 -0.04 7.32 7.06 2ditA12 GLY 90 H 0.10 0.16 0.13 -0.55 8.43 8.27 2ditA12 GLY 90 HA2 0.11 -0.01 0.33 -0.51 4.01 3.93 2ditA12 GLY 90 HA3 0.16 0.10 0.38 -0.51 4.01 4.14 2ditA12 GLY 91 H 0.19 0.04 -0.91 -0.55 8.43 7.20 2ditA12 GLY 91 HA2 0.15 -0.02 0.19 -0.51 4.01 3.82 2ditA12 GLY 91 HA3 0.13 0.18 0.78 -0.51 4.01 4.59 2ditA12 ARG 92 H 0.23 0.45 -0.23 -0.55 8.46 8.36 2ditA12 ARG 92 HA 0.40 0.14 0.86 -0.75 4.34 4.99 2ditA12 ARG 92 HB2 -0.04 0.02 0.13 -0.04 1.90 1.97 2ditA12 ARG 92 HB3 0.09 -0.07 -0.04 -0.04 1.80 1.74 2ditA12 ARG 92 HG2 0.12 0.07 -0.00 -0.04 1.67 1.81 2ditA12 ARG 92 HG3 0.03 0.24 -0.15 -0.04 1.67 1.75 2ditA12 ARG 92 HD2 0.02 -0.06 -0.28 -0.04 3.22 2.85 2ditA12 ARG 92 HD3 -0.00 -0.03 -0.07 -0.04 3.22 3.08 2ditA12 GLN 93 H -0.64 0.03 0.19 -0.55 8.47 7.50 2ditA12 GLN 93 HA -1.25 0.22 0.82 -0.75 4.36 3.40 2ditA12 GLN 93 HB2 -2.14 -0.12 0.12 -0.04 2.15 -0.03 2ditA12 GLN 93 HB3 -0.71 -0.04 0.02 -0.04 2.02 1.25 2ditA12 GLN 93 HG2 -0.74 0.16 0.05 -0.04 2.40 1.83 2ditA12 GLN 93 HG3 -1.93 -0.02 -0.02 -0.04 2.39 0.38 2ditA12 GLN 93 HE21 -0.06 0.11 0.18 -0.04 6.97 7.16 2ditA12 GLN 93 HE22 -0.03 -0.09 0.08 -0.04 7.69 7.61 2ditA12 ILE 94 H -0.39 0.72 0.22 -0.55 8.25 8.25 2ditA12 ILE 94 HA -0.20 0.24 0.86 -0.75 4.18 4.33 2ditA12 ILE 94 HB -0.22 0.08 -0.01 -0.04 1.89 1.70 2ditA12 ILE 94 HG12 -0.09 -0.02 -0.20 -0.04 1.49 1.14 2ditA12 ILE 94 HG13 -0.16 0.10 -0.42 -0.04 1.21 0.68 2ditA12 ILE 94 HG23 -0.09 0.04 -0.34 -0.04 0.93 0.51 2ditA12 ILE 94 HD13 -0.45 -0.07 -0.20 -0.04 0.88 0.12 2ditA12 THR 95 H -0.15 0.23 0.25 -0.55 8.28 8.06 2ditA12 THR 95 HA -0.09 0.32 1.07 -0.75 4.39 4.94 2ditA12 THR 95 HB -0.09 0.06 -0.00 -0.04 4.32 4.25 2ditA12 THR 95 HG23 -0.08 -0.03 -0.01 -0.04 1.22 1.07 2ditA12 ALA 96 H -0.05 0.24 0.26 -0.55 8.40 8.30 2ditA12 ALA 96 HA -0.05 0.39 1.02 -0.75 4.34 4.94 2ditA12 ALA 96 HB3 -0.05 0.05 -0.12 -0.04 1.41 1.24 2ditA12 GLN 97 H -0.01 0.34 0.32 -0.55 8.47 8.58 2ditA12 GLN 97 HA -0.01 0.11 0.57 -0.75 4.36 4.27 2ditA12 GLN 97 HB2 0.03 0.01 0.11 -0.04 2.15 2.26 2ditA12 GLN 97 HB3 0.00 0.17 0.03 -0.04 2.02 2.18 2ditA12 GLN 97 HG2 0.04 -0.13 -0.06 -0.04 2.40 2.22 2ditA12 GLN 97 HG3 0.05 -0.01 -0.12 -0.04 2.39 2.27 2ditA12 GLN 97 HE21 -0.02 -0.01 -0.17 -0.04 6.97 6.73 2ditA12 GLN 97 HE22 0.01 -0.01 -0.12 -0.04 7.69 7.53 2ditA12 ALA 98 H 0.02 0.17 0.19 -0.55 8.40 8.22 2ditA12 ALA 98 HA 0.07 0.17 0.81 -0.75 4.34 4.63 2ditA12 ALA 98 HB3 0.01 0.02 0.11 -0.04 1.41 1.51 2ditA12 TRP 99 H 0.28 0.76 0.44 -0.55 7.97 8.90 2ditA12 TRP 99 HA 0.04 0.05 0.56 -0.75 4.62 4.52 2ditA12 TRP 99 HB2 0.08 0.04 -0.07 -0.04 3.23 3.25 2ditA12 TRP 99 HB3 0.07 0.00 0.06 -0.04 3.23 3.32 2ditA12 TRP 99 HD1 0.05 0.12 0.10 -0.04 7.22 7.45 2ditA12 TRP 99 HE1 -0.04 -0.18 0.11 -0.04 10.20 10.05 2ditA12 TRP 99 HE3 0.08 0.02 -0.08 -0.04 7.59 7.57 2ditA12 TRP 99 HZ2 -0.02 0.33 -0.08 -0.04 7.44 7.63 2ditA12 TRP 99 HZ3 0.06 0.06 -0.06 -0.04 7.13 7.14 2ditA12 TRP 99 HH2 0.03 0.09 -0.06 -0.04 7.19 7.21 2ditA12 ASP 100 H -0.24 0.07 0.14 -0.55 8.40 7.83 2ditA12 ASP 100 HA -0.26 0.26 0.88 -0.75 4.63 4.75 2ditA12 ASP 100 HB2 -0.08 0.07 -0.01 -0.04 2.71 2.65 2ditA12 ASP 100 HB3 -0.16 -0.05 0.08 -0.04 2.70 2.52 2ditA12 GLY 101 H -2.18 0.04 -0.22 -0.55 8.43 5.53 2ditA12 GLY 101 HA2 -2.89 -0.01 0.27 -0.51 4.01 0.87 2ditA12 GLY 101 HA3 -0.94 0.09 0.31 -0.51 4.01 2.96 2ditA12 THR 102 H -0.39 -0.23 -0.12 -0.55 8.28 6.99 2ditA12 THR 102 HA -0.09 0.27 0.87 -0.75 4.39 4.68 2ditA12 THR 102 HB -0.12 0.18 -0.11 -0.04 4.32 4.23 2ditA12 THR 102 HG23 -0.03 -0.06 -0.06 -0.04 1.22 1.03 2ditA12 THR 103 H 0.45 -0.15 0.10 -0.55 8.28 8.13 2ditA12 THR 103 HA -0.09 0.11 0.37 -0.75 4.39 4.02 2ditA12 THR 103 HB 0.06 0.01 0.12 -0.04 4.32 4.47 2ditA12 THR 103 HG23 -0.16 -0.05 -0.07 -0.04 1.22 0.89 2ditA12 ASP 104 H -0.25 0.13 0.07 -0.55 8.40 7.80 2ditA12 ASP 104 HA -0.03 0.29 0.83 -0.75 4.63 4.96 2ditA12 ASP 104 HB2 -0.03 0.15 0.11 -0.04 2.71 2.90 2ditA12 ASP 104 HB3 -0.03 0.03 0.02 -0.04 2.70 2.68 2ditA12 TYR 105 H -0.35 0.06 -0.40 -0.55 8.29 7.06 2ditA12 TYR 105 HA -0.25 0.11 0.38 -0.75 4.56 4.04 2ditA12 TYR 105 HB2 -0.77 -0.12 0.07 -0.04 3.06 2.20 2ditA12 TYR 105 HB3 -1.58 0.05 -0.05 -0.04 2.98 1.36 2ditA12 TYR 105 HD2 -0.18 0.03 -0.06 -0.04 7.15 6.90 2ditA12 TYR 105 HE2 -0.24 0.02 -0.05 -0.04 6.85 6.55 2ditA12 GLN 106 H -0.42 -0.04 -0.01 -0.55 8.47 7.45 2ditA12 GLN 106 HA -0.16 0.30 0.78 -0.75 4.36 4.52 2ditA12 GLN 106 HB2 -0.00 0.05 0.02 -0.04 2.15 2.18 2ditA12 GLN 106 HB3 -0.46 -0.07 -0.12 -0.04 2.02 1.34 2ditA12 GLN 106 HG2 0.28 -0.02 -0.10 -0.04 2.40 2.51 2ditA12 GLN 106 HG3 -0.09 -0.09 -0.10 -0.04 2.39 2.06 2ditA12 GLN 106 HE21 0.05 0.01 -0.09 -0.04 6.97 6.90 2ditA12 GLN 106 HE22 0.09 -0.01 -0.08 -0.04 7.69 7.65 2ditA12 SER 107 H -0.10 -0.17 -0.12 -0.55 8.46 7.53 2ditA12 SER 107 HA 0.04 0.05 0.50 -0.75 4.49 4.33 2ditA12 SER 107 HB2 0.16 -0.09 0.03 -0.04 3.95 4.01 2ditA12 SER 107 HB3 0.15 0.08 0.11 -0.04 3.93 4.23 2ditA12 GLY 108 H 0.02 0.13 0.18 -0.55 8.43 8.22 2ditA12 GLY 108 HA2 0.02 -0.05 0.28 -0.51 4.01 3.75 2ditA12 GLY 108 HA3 0.01 0.24 0.84 -0.51 4.01 4.59 2ditA12 PRO 109 HA 0.00 0.02 0.44 -0.51 4.44 4.40 2ditA12 PRO 109 HB2 0.00 0.08 -0.03 -0.04 2.28 2.29 2ditA12 PRO 109 HB3 0.01 -0.01 0.10 -0.04 2.02 2.07 2ditA12 PRO 109 HG2 0.00 0.05 0.03 -0.04 2.03 2.06 2ditA12 PRO 109 HG3 0.00 0.02 0.05 -0.04 2.03 2.06 2ditA12 PRO 109 HD2 0.01 0.14 0.20 -0.04 3.68 3.98 2ditA12 PRO 109 HD3 0.01 0.08 0.15 -0.04 3.65 3.85 2ditA12 SER 110 H 0.00 0.11 0.17 -0.55 8.46 8.20 2ditA12 SER 110 HA 0.00 0.23 0.87 -0.75 4.49 4.84 2ditA12 SER 110 HB2 0.01 -0.05 0.02 -0.04 3.95 3.88 2ditA12 SER 110 HB3 0.01 0.01 0.09 -0.04 3.93 4.00 2ditA12 SER 111 H 0.01 0.16 0.15 -0.55 8.46 8.23 2ditA12 SER 111 HA 0.00 0.20 0.86 -0.75 4.49 4.80 2ditA12 SER 111 HB2 0.01 -0.00 0.05 -0.04 3.95 3.97 2ditA12 SER 111 HB3 0.00 -0.01 0.05 -0.04 3.93 3.93 2ditA12 GLY 112 H 0.01 0.23 0.06 -0.55 8.43 8.18 2ditA12 GLY 112 HA2 0.01 0.05 0.15 -0.51 4.01 3.71 2ditA12 GLY 112 HA3 0.01 0.25 0.69 -0.51 4.01 4.45