============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. TRP 13 1.040 6.928 -1.458 -2.811 -99.200 -91.000 TRP6 13 1.020 5.231 -1.312 -1.178 -99.200 -91.000 TYR 20 0.840 2.137 -17.508 0.696 -99.200 -91.000 PHE 25 1.000 -0.584 -14.920 -3.822 -99.200 -91.000 PHE 30 1.000 -1.684 -5.768 -9.137 -99.200 -91.000 TYR 54 0.840 11.113 -4.845 -2.927 -99.200 -91.000 PHE 56 1.000 10.176 -2.564 -7.788 -99.200 -91.000 PHE 59 1.000 -0.348 -2.395 -13.430 -99.200 -91.000 HIS 70 0.900 -4.937 6.436 -6.339 -99.200 -91.000 PHE 86 1.000 -5.122 -6.284 -3.682 -99.200 -91.000 TYR 90 0.840 1.799 7.529 -7.001 -99.200 -91.000 TYR 93 0.840 9.624 2.310 -1.750 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2divA12 GLY 1 HA2 0.01 -0.03 0.17 -0.51 4.01 3.65 2divA12 GLY 1 HA3 0.01 -0.05 0.15 -0.51 4.01 3.61 2divA12 SER 2 H 0.01 0.11 0.05 -0.55 8.46 8.08 2divA12 SER 2 HA 0.00 0.09 0.58 -0.75 4.49 4.41 2divA12 SER 2 HB2 0.00 0.04 -0.06 -0.04 3.95 3.89 2divA12 SER 2 HB3 0.00 0.01 0.04 -0.04 3.93 3.94 2divA12 SER 3 H 0.00 0.14 0.12 -0.55 8.46 8.17 2divA12 SER 3 HA -0.00 0.05 0.40 -0.75 4.49 4.18 2divA12 SER 3 HB2 -0.00 0.04 0.11 -0.04 3.95 4.06 2divA12 SER 3 HB3 -0.00 -0.02 0.21 -0.04 3.93 4.08 2divA12 GLY 4 H -0.00 0.16 0.21 -0.55 8.43 8.25 2divA12 GLY 4 HA2 -0.00 0.07 0.47 -0.51 4.01 4.04 2divA12 GLY 4 HA3 -0.00 0.05 0.27 -0.51 4.01 3.82 2divA12 SER 5 H -0.00 0.29 0.06 -0.55 8.46 8.26 2divA12 SER 5 HA -0.01 0.20 0.90 -0.75 4.49 4.83 2divA12 SER 5 HB2 -0.01 -0.01 0.18 -0.04 3.95 4.08 2divA12 SER 5 HB3 -0.00 0.04 -0.02 -0.04 3.93 3.91 2divA12 SER 6 H -0.01 0.26 -0.09 -0.55 8.46 8.08 2divA12 SER 6 HA -0.03 0.09 0.62 -0.75 4.49 4.41 2divA12 SER 6 HB2 -0.02 0.02 -0.02 -0.04 3.95 3.89 2divA12 SER 6 HB3 -0.01 0.14 -0.28 -0.04 3.93 3.74 2divA12 GLY 7 H -0.05 0.17 -0.03 -0.55 8.43 7.99 2divA12 GLY 7 HA2 -0.01 0.15 0.39 -0.51 4.01 4.02 2divA12 GLY 7 HA3 -0.01 0.04 0.37 -0.51 4.01 3.89 2divA12 MET 8 H -0.04 0.17 0.05 -0.55 8.47 8.11 2divA12 MET 8 HA -0.02 -0.00 0.26 -0.75 4.52 4.00 2divA12 MET 8 HB2 -0.12 0.18 -0.22 -0.04 2.15 1.95 2divA12 MET 8 HB3 -0.12 0.02 0.10 -0.04 2.03 1.99 2divA12 MET 8 HG2 -0.16 -0.13 -0.08 -0.04 2.63 2.22 2divA12 MET 8 HG3 -0.49 0.09 -0.06 -0.04 2.56 2.06 2divA12 MET 8 HE3 -0.23 0.01 -0.08 -0.04 2.10 1.76 2divA12 ALA 9 H 0.01 -0.05 -0.68 -0.55 8.40 7.14 2divA12 ALA 9 HA 0.03 0.20 0.48 -0.75 4.34 4.30 2divA12 ALA 9 HB3 0.01 0.00 0.02 -0.04 1.41 1.40 2divA12 ALA 10 H 0.05 0.06 -0.10 -0.55 8.40 7.86 2divA12 ALA 10 HA 0.09 0.11 0.39 -0.75 4.34 4.17 2divA12 ALA 10 HB3 0.08 -0.05 -0.16 -0.04 1.41 1.24 2divA12 SER 11 H 0.10 0.05 -1.05 -0.55 8.46 7.02 2divA12 SER 11 HA 0.27 0.26 0.91 -0.75 4.49 5.18 2divA12 SER 11 HB2 0.07 0.03 -0.03 -0.04 3.95 3.98 2divA12 SER 11 HB3 0.16 0.03 -0.02 -0.04 3.93 4.06 2divA12 LEU 12 H 0.29 0.56 0.39 -0.55 8.37 9.06 2divA12 LEU 12 HA 0.29 0.12 1.00 -0.75 4.35 5.00 2divA12 LEU 12 HB2 0.34 -0.02 0.02 -0.04 1.64 1.93 2divA12 LEU 12 HB3 0.24 0.06 0.11 -0.04 1.64 2.00 2divA12 LEU 12 HG 0.21 -0.07 -0.51 -0.04 1.64 1.23 2divA12 LEU 12 HD13 -0.14 0.04 -0.11 -0.04 0.93 0.68 2divA12 LEU 12 HD23 0.13 0.06 -0.12 -0.04 0.89 0.92 2divA12 TRP 13 H 0.39 0.48 0.27 -0.55 7.97 8.57 2divA12 TRP 13 HA 0.03 0.14 0.86 -0.75 4.62 4.89 2divA12 TRP 13 HB2 -0.08 0.03 -0.07 -0.04 3.23 3.07 2divA12 TRP 13 HB3 -0.12 0.01 -0.04 -0.04 3.23 3.04 2divA12 TRP 13 HD1 -0.66 0.02 -0.13 -0.04 7.22 6.40 2divA12 TRP 13 HE1 -0.55 -0.00 -0.16 -0.04 10.20 9.45 2divA12 TRP 13 HE3 -0.05 -0.21 -0.11 -0.04 7.59 7.18 2divA12 TRP 13 HZ2 -0.04 -0.01 -0.05 -0.04 7.44 7.31 2divA12 TRP 13 HZ3 -0.00 0.03 -0.52 -0.04 7.13 6.59 2divA12 TRP 13 HH2 0.00 0.04 -0.11 -0.04 7.19 7.08 2divA12 MET 14 H -0.76 0.40 0.26 -0.55 8.47 7.82 2divA12 MET 14 HA -0.81 0.38 1.09 -0.75 4.52 4.43 2divA12 MET 14 HB2 -0.02 -0.04 -0.12 -0.04 2.15 1.92 2divA12 MET 14 HB3 -0.22 -0.07 0.22 -0.04 2.03 1.92 2divA12 MET 14 HG2 -0.20 0.11 -0.10 -0.04 2.63 2.40 2divA12 MET 14 HG3 -0.08 0.08 0.01 -0.04 2.56 2.53 2divA12 MET 14 HE3 0.12 0.01 -0.06 -0.04 2.10 2.13 2divA12 GLY 15 H -2.17 0.30 0.09 -0.55 8.43 6.10 2divA12 GLY 15 HA2 -0.35 0.11 0.91 -0.51 4.01 4.16 2divA12 GLY 15 HA3 -0.24 -0.04 0.35 -0.51 4.01 3.56 2divA12 ASP 16 H 0.06 0.07 0.16 -0.55 8.40 8.14 2divA12 ASP 16 HA -0.01 0.02 0.40 -0.75 4.63 4.29 2divA12 ASP 16 HB2 0.05 -0.07 0.02 -0.04 2.71 2.67 2divA12 ASP 16 HB3 -0.05 0.14 0.02 -0.04 2.70 2.77 2divA12 LEU 17 H -0.11 0.52 0.01 -0.55 8.37 8.24 2divA12 LEU 17 HA -0.22 0.13 0.77 -0.75 4.35 4.28 2divA12 LEU 17 HB2 -0.20 -0.09 -0.27 -0.04 1.64 1.04 2divA12 LEU 17 HB3 -0.26 -0.12 -0.01 -0.04 1.64 1.21 2divA12 LEU 17 HG -0.22 0.08 -0.21 -0.04 1.64 1.24 2divA12 LEU 17 HD13 -0.21 -0.05 -0.24 -0.04 0.93 0.39 2divA12 LEU 17 HD23 -0.16 0.03 -0.16 -0.04 0.89 0.56 2divA12 GLU 18 H -0.50 0.07 0.15 -0.55 8.60 7.77 2divA12 GLU 18 HA -0.33 0.29 0.86 -0.75 4.29 4.36 2divA12 GLU 18 HB2 -1.47 -0.04 0.12 -0.04 2.09 0.67 2divA12 GLU 18 HB3 -1.53 -0.13 0.10 -0.04 1.99 0.39 2divA12 GLU 18 HG2 -0.25 0.05 -0.14 -0.04 2.34 1.96 2divA12 GLU 18 HG3 -0.11 0.03 0.03 -0.04 2.34 2.24 2divA12 PRO 19 HA -0.16 0.14 0.44 -0.51 4.44 4.35 2divA12 PRO 19 HB2 -0.04 0.04 0.05 -0.04 2.28 2.28 2divA12 PRO 19 HB3 -0.08 0.06 0.13 -0.04 2.02 2.09 2divA12 PRO 19 HG2 -0.01 0.02 0.03 -0.04 2.03 2.04 2divA12 PRO 19 HG3 -0.04 0.06 0.08 -0.04 2.03 2.09 2divA12 PRO 19 HD2 -0.25 0.08 0.24 -0.04 3.68 3.71 2divA12 PRO 19 HD3 -0.15 0.23 0.22 -0.04 3.65 3.91 2divA12 TYR 20 H -0.63 0.00 -0.44 -0.55 8.29 6.67 2divA12 TYR 20 HA -0.06 0.20 0.70 -0.75 4.56 4.64 2divA12 TYR 20 HB2 -0.05 0.01 0.05 -0.04 3.06 3.02 2divA12 TYR 20 HB3 -0.06 0.02 -0.00 -0.04 2.98 2.90 2divA12 TYR 20 HD2 -0.15 -0.00 -0.27 -0.04 7.15 6.68 2divA12 TYR 20 HE2 -0.31 0.05 -0.04 -0.04 6.85 6.51 2divA12 MET 21 H -0.62 0.16 -0.29 -0.55 8.47 7.17 2divA12 MET 21 HA -0.23 0.02 0.54 -0.75 4.52 4.10 2divA12 MET 21 HB2 -0.50 0.20 0.13 -0.04 2.15 1.93 2divA12 MET 21 HB3 -0.42 -0.05 -0.04 -0.04 2.03 1.47 2divA12 MET 21 HG2 -2.37 0.04 -0.03 -0.04 2.63 0.22 2divA12 MET 21 HG3 -1.31 -0.08 0.03 -0.04 2.56 1.16 2divA12 MET 21 HE3 -0.24 0.04 -0.03 -0.04 2.10 1.82 2divA12 ASP 22 H 0.12 0.06 0.24 -0.55 8.40 8.28 2divA12 ASP 22 HA -0.02 0.30 0.80 -0.75 4.63 4.95 2divA12 ASP 22 HB2 0.06 -0.16 0.03 -0.04 2.71 2.59 2divA12 ASP 22 HB3 0.01 0.04 0.11 -0.04 2.70 2.83 2divA12 GLU 23 H 0.01 0.26 0.10 -0.55 8.60 8.42 2divA12 GLU 23 HA 0.02 0.05 0.23 -0.75 4.29 3.83 2divA12 GLU 23 HB2 0.01 -0.02 0.09 -0.04 2.09 2.13 2divA12 GLU 23 HB3 0.00 0.06 0.01 -0.04 1.99 2.02 2divA12 GLU 23 HG2 -0.01 0.08 -0.08 -0.04 2.34 2.29 2divA12 GLU 23 HG3 -0.01 -0.06 0.10 -0.04 2.34 2.33 2divA12 ASN 24 H 0.05 0.00 -0.59 -0.55 8.53 7.45 2divA12 ASN 24 HA 0.04 0.11 0.42 -0.75 4.76 4.57 2divA12 ASN 24 HB2 0.07 -0.06 0.06 -0.04 2.88 2.91 2divA12 ASN 24 HB3 0.05 0.07 -0.06 -0.04 2.79 2.81 2divA12 ASN 24 HD21 0.03 -0.06 -0.00 -0.04 7.03 6.95 2divA12 ASN 24 HD22 0.02 0.05 -0.01 -0.04 7.74 7.75 2divA12 PHE 25 H 0.21 0.07 0.02 -0.55 8.34 8.09 2divA12 PHE 25 HA 0.04 0.09 0.39 -0.75 4.62 4.38 2divA12 PHE 25 HB2 0.06 0.03 0.19 -0.04 3.15 3.39 2divA12 PHE 25 HB3 0.02 -0.09 0.22 -0.04 3.06 3.18 2divA12 PHE 25 HD2 0.07 0.03 -0.29 -0.04 7.28 7.04 2divA12 PHE 25 HE2 0.05 0.07 -0.14 -0.04 7.38 7.31 2divA12 PHE 25 HZ 0.05 0.02 -0.18 -0.04 7.32 7.18 2divA12 ILE 26 H 0.29 0.33 -0.16 -0.55 8.25 8.16 2divA12 ILE 26 HA 0.34 0.06 0.26 -0.75 4.18 4.09 2divA12 ILE 26 HB 0.11 0.04 -0.09 -0.04 1.89 1.91 2divA12 ILE 26 HG12 0.09 -0.03 -0.25 -0.04 1.49 1.26 2divA12 ILE 26 HG13 0.02 -0.01 -0.22 -0.04 1.21 0.95 2divA12 ILE 26 HG23 0.22 0.01 -0.16 -0.04 0.93 0.96 2divA12 ILE 26 HD13 0.06 0.01 -0.11 -0.04 0.88 0.80 2divA12 SER 27 H 0.11 0.39 -0.41 -0.55 8.46 8.00 2divA12 SER 27 HA 0.11 -0.03 0.35 -0.75 4.49 4.17 2divA12 SER 27 HB2 0.00 -0.04 0.05 -0.04 3.95 3.93 2divA12 SER 27 HB3 0.03 0.16 0.17 -0.04 3.93 4.26 2divA12 ARG 28 H 0.02 0.53 -0.15 -0.55 8.46 8.31 2divA12 ARG 28 HA -0.01 -0.03 0.40 -0.75 4.34 3.96 2divA12 ARG 28 HB2 -0.21 0.18 0.26 -0.04 1.90 2.09 2divA12 ARG 28 HB3 -0.19 -0.04 -0.04 -0.04 1.80 1.50 2divA12 ARG 28 HG2 -0.04 -0.04 0.04 -0.04 1.67 1.58 2divA12 ARG 28 HG3 -0.04 0.08 0.01 -0.04 1.67 1.67 2divA12 ARG 28 HD2 -0.05 -0.04 -0.04 -0.04 3.22 3.05 2divA12 ARG 28 HD3 -0.15 -0.01 -0.03 -0.04 3.22 2.98 2divA12 ALA 29 H -0.01 0.49 -0.22 -0.55 8.40 8.11 2divA12 ALA 29 HA -0.01 0.03 0.36 -0.75 4.34 3.97 2divA12 ALA 29 HB3 0.13 0.06 0.07 -0.04 1.41 1.63 2divA12 PHE 30 H 0.34 0.38 -0.10 -0.55 8.34 8.40 2divA12 PHE 30 HA 0.02 0.05 0.38 -0.75 4.62 4.31 2divA12 PHE 30 HB2 0.05 0.06 0.16 -0.04 3.15 3.38 2divA12 PHE 30 HB3 0.09 -0.01 -0.10 -0.04 3.06 3.00 2divA12 PHE 30 HD2 0.11 0.13 -0.04 -0.04 7.28 7.44 2divA12 PHE 30 HE2 0.11 0.01 -0.11 -0.04 7.38 7.35 2divA12 PHE 30 HZ 0.13 -0.01 -0.12 -0.04 7.32 7.28 2divA12 ALA 31 H 0.18 0.57 -0.03 -0.55 8.40 8.57 2divA12 ALA 31 HA 0.09 0.15 0.45 -0.75 4.34 4.27 2divA12 ALA 31 HB3 0.04 0.02 0.10 -0.04 1.41 1.53 2divA12 THR 32 H 0.05 0.68 -0.19 -0.55 8.28 8.27 2divA12 THR 32 HA 0.02 -0.02 0.44 -0.75 4.39 4.07 2divA12 THR 32 HB 0.03 0.17 0.16 -0.04 4.32 4.64 2divA12 THR 32 HG23 0.01 -0.04 -0.02 -0.04 1.22 1.13 2divA12 MET 33 H 0.05 0.44 -0.21 -0.55 8.47 8.19 2divA12 MET 33 HA 0.02 0.04 0.48 -0.75 4.52 4.30 2divA12 MET 33 HB2 -0.10 0.08 0.14 -0.04 2.15 2.24 2divA12 MET 33 HB3 -0.11 -0.04 0.06 -0.04 2.03 1.90 2divA12 MET 33 HG2 0.16 0.04 0.05 -0.04 2.63 2.84 2divA12 MET 33 HG3 -0.39 -0.07 -0.01 -0.04 2.56 2.05 2divA12 MET 33 HE3 0.06 0.01 0.02 -0.04 2.10 2.16 2divA12 GLY 34 H 0.04 0.29 -0.88 -0.55 8.43 7.33 2divA12 GLY 34 HA2 0.03 0.02 0.27 -0.51 4.01 3.82 2divA12 GLY 34 HA3 0.02 0.05 0.62 -0.51 4.01 4.20 2divA12 GLU 35 H 0.09 0.46 0.07 -0.55 8.60 8.67 2divA12 GLU 35 HA 0.09 0.10 0.82 -0.75 4.29 4.55 2divA12 GLU 35 HB2 0.23 0.13 -0.08 -0.04 2.09 2.33 2divA12 GLU 35 HB3 0.30 -0.10 -0.20 -0.04 1.99 1.95 2divA12 GLU 35 HG2 0.05 0.17 -0.49 -0.04 2.34 2.03 2divA12 GLU 35 HG3 0.09 0.02 -0.13 -0.04 2.34 2.29 2divA12 THR 36 H 0.10 0.16 0.02 -0.55 8.28 8.01 2divA12 THR 36 HA 0.05 0.13 0.70 -0.75 4.39 4.52 2divA12 THR 36 HB 0.05 -0.06 0.15 -0.04 4.32 4.43 2divA12 THR 36 HG23 0.01 0.03 -0.13 -0.04 1.22 1.08 2divA12 VAL 37 H -0.00 0.23 0.10 -0.55 8.24 8.02 2divA12 VAL 37 HA -0.46 0.06 0.47 -0.75 4.13 3.45 2divA12 VAL 37 HB -0.23 0.05 0.05 -0.04 2.12 1.95 2divA12 VAL 37 HG13 -0.12 -0.02 -0.18 -0.04 0.97 0.60 2divA12 VAL 37 HG23 -0.80 -0.01 -0.01 -0.04 0.95 0.08 2divA12 MET 38 H -0.61 0.37 0.25 -0.55 8.47 7.94 2divA12 MET 38 HA -0.12 0.13 0.57 -0.75 4.52 4.34 2divA12 MET 38 HB2 -0.26 0.06 -0.34 -0.04 2.15 1.57 2divA12 MET 38 HB3 -0.11 -0.02 -0.15 -0.04 2.03 1.71 2divA12 MET 38 HG2 -0.09 0.03 -0.02 -0.04 2.63 2.51 2divA12 MET 38 HG3 -0.03 -0.06 -0.41 -0.04 2.56 2.02 2divA12 MET 38 HE3 0.01 0.03 -0.11 -0.04 2.10 1.99 2divA12 SER 39 H -0.31 0.25 0.21 -0.55 8.46 8.07 2divA12 SER 39 HA -0.10 0.20 0.60 -0.75 4.49 4.43 2divA12 SER 39 HB2 -0.08 0.03 -0.31 -0.04 3.95 3.55 2divA12 SER 39 HB3 -0.08 -0.07 -0.09 -0.04 3.93 3.65 2divA12 VAL 40 H -0.06 0.25 0.19 -0.55 8.24 8.07 2divA12 VAL 40 HA -0.05 0.39 1.02 -0.75 4.13 4.74 2divA12 VAL 40 HB -0.07 0.06 -0.09 -0.04 2.12 1.98 2divA12 VAL 40 HG13 -0.02 0.02 0.04 -0.04 0.97 0.96 2divA12 VAL 40 HG23 -0.01 -0.02 -0.21 -0.04 0.95 0.67 2divA12 LYS 41 H 0.03 0.72 0.33 -0.55 8.42 8.95 2divA12 LYS 41 HA 0.00 0.15 0.99 -0.75 4.32 4.71 2divA12 LYS 41 HB2 0.06 -0.02 -0.11 -0.04 1.87 1.77 2divA12 LYS 41 HB3 0.17 -0.07 0.08 -0.04 1.79 1.92 2divA12 LYS 41 HG2 0.04 0.07 -0.07 -0.04 1.46 1.45 2divA12 LYS 41 HG3 0.02 0.04 0.07 -0.04 1.46 1.55 2divA12 LYS 41 HD2 0.04 -0.02 -0.04 -0.04 1.69 1.62 2divA12 LYS 41 HD3 0.10 -0.03 -0.06 -0.04 1.68 1.66 2divA12 LYS 41 HE2 0.02 0.02 0.00 -0.04 2.99 2.99 2divA12 LYS 41 HE3 0.03 0.01 -0.02 -0.04 2.99 2.97 2divA12 ILE 42 H -0.03 0.19 0.16 -0.55 8.25 8.02 2divA12 ILE 42 HA -0.17 0.17 0.93 -0.75 4.18 4.36 2divA12 ILE 42 HB -0.07 0.02 0.10 -0.04 1.89 1.90 2divA12 ILE 42 HG12 -0.04 -0.09 -0.07 -0.04 1.49 1.25 2divA12 ILE 42 HG13 -0.05 -0.05 0.01 -0.04 1.21 1.08 2divA12 ILE 42 HG23 -0.15 0.05 -0.09 -0.04 0.93 0.70 2divA12 ILE 42 HD13 -0.08 0.03 -0.28 -0.04 0.88 0.51 2divA12 ILE 43 H -0.39 0.43 0.31 -0.55 8.25 8.05 2divA12 ILE 43 HA -0.10 0.11 0.66 -0.75 4.18 4.09 2divA12 ILE 43 HB -0.92 -0.04 0.24 -0.04 1.89 1.13 2divA12 ILE 43 HG12 -0.68 0.05 0.01 -0.04 1.49 0.82 2divA12 ILE 43 HG13 -0.05 0.02 -0.03 -0.04 1.21 1.10 2divA12 ILE 43 HG23 0.01 0.00 -0.07 -0.04 0.93 0.83 2divA12 ILE 43 HD13 0.15 -0.01 -0.19 -0.04 0.88 0.79 2divA12 ARG 44 H -0.05 0.28 0.23 -0.55 8.46 8.37 2divA12 ARG 44 HA -0.06 0.12 0.85 -0.75 4.34 4.50 2divA12 ARG 44 HB2 -0.03 0.01 -0.03 -0.04 1.90 1.80 2divA12 ARG 44 HB3 -0.04 0.20 -0.34 -0.04 1.80 1.58 2divA12 ARG 44 HG2 -0.09 -0.05 -0.40 -0.04 1.67 1.09 2divA12 ARG 44 HG3 -0.07 0.05 -0.35 -0.04 1.67 1.26 2divA12 ARG 44 HD2 -0.03 -0.00 -0.03 -0.04 3.22 3.12 2divA12 ARG 44 HD3 -0.05 0.16 -0.01 -0.04 3.22 3.28 2divA12 ASN 45 H -0.01 0.48 0.06 -0.55 8.53 8.51 2divA12 ASN 45 HA 0.01 0.12 0.45 -0.75 4.76 4.59 2divA12 ASN 45 HB2 0.01 0.22 0.19 -0.04 2.88 3.25 2divA12 ASN 45 HB3 0.00 -0.40 0.12 -0.04 2.79 2.47 2divA12 ASN 45 HD21 0.01 0.00 0.10 -0.04 7.03 7.11 2divA12 ASN 45 HD22 0.02 0.12 0.08 -0.04 7.74 7.92 2divA12 ARG 46 H 0.01 0.13 0.22 -0.55 8.46 8.26 2divA12 ARG 46 HA 0.00 0.26 0.71 -0.75 4.34 4.56 2divA12 ARG 46 HB2 0.01 -0.04 0.10 -0.04 1.90 1.93 2divA12 ARG 46 HB3 0.01 0.05 0.10 -0.04 1.80 1.92 2divA12 ARG 46 HG2 0.01 0.06 0.02 -0.04 1.67 1.72 2divA12 ARG 46 HG3 0.01 -0.02 0.01 -0.04 1.67 1.64 2divA12 ARG 46 HD2 0.02 0.02 0.02 -0.04 3.22 3.24 2divA12 ARG 46 HD3 0.02 -0.02 0.03 -0.04 3.22 3.20 2divA12 LEU 47 H 0.01 -0.13 0.01 -0.55 8.37 7.72 2divA12 LEU 47 HA 0.01 0.26 0.77 -0.75 4.35 4.63 2divA12 LEU 47 HB2 0.01 -0.12 0.16 -0.04 1.64 1.65 2divA12 LEU 47 HB3 0.01 0.08 -0.01 -0.04 1.64 1.68 2divA12 LEU 47 HG 0.01 0.03 0.02 -0.04 1.64 1.65 2divA12 LEU 47 HD13 0.01 0.03 -0.00 -0.04 0.93 0.93 2divA12 LEU 47 HD23 0.01 -0.02 -0.15 -0.04 0.89 0.70 2divA12 THR 48 H 0.01 -0.08 0.06 -0.55 8.28 7.72 2divA12 THR 48 HA 0.00 0.24 0.64 -0.75 4.39 4.51 2divA12 THR 48 HB -0.00 0.09 0.08 -0.04 4.32 4.44 2divA12 THR 48 HG23 0.01 0.01 0.02 -0.04 1.22 1.22 2divA12 GLY 49 H -0.00 -0.14 -0.25 -0.55 8.43 7.49 2divA12 GLY 49 HA2 -0.01 0.35 0.22 -0.51 4.01 4.06 2divA12 GLY 49 HA3 -0.01 0.16 0.44 -0.51 4.01 4.09 2divA12 ILE 50 H -0.01 -0.12 -0.49 -0.55 8.25 7.09 2divA12 ILE 50 HA -0.03 0.22 0.53 -0.75 4.18 4.15 2divA12 ILE 50 HB -0.01 -0.12 -0.00 -0.04 1.89 1.71 2divA12 ILE 50 HG12 -0.02 0.08 -0.04 -0.04 1.49 1.46 2divA12 ILE 50 HG13 -0.01 0.00 -0.14 -0.04 1.21 1.02 2divA12 ILE 50 HG23 -0.03 0.05 -0.13 -0.04 0.93 0.77 2divA12 ILE 50 HD13 -0.01 -0.00 -0.02 -0.04 0.88 0.81 2divA12 PRO 51 HA -0.10 0.20 0.59 -0.51 4.44 4.62 2divA12 PRO 51 HB2 -0.14 -0.09 -0.02 -0.04 2.28 1.99 2divA12 PRO 51 HB3 -0.11 0.04 0.02 -0.04 2.02 1.92 2divA12 PRO 51 HG2 -0.10 -0.01 0.06 -0.04 2.03 1.94 2divA12 PRO 51 HG3 -0.11 0.15 0.10 -0.04 2.03 2.13 2divA12 PRO 51 HD2 -0.05 0.05 0.22 -0.04 3.68 3.86 2divA12 PRO 51 HD3 -0.06 0.25 0.26 -0.04 3.65 4.06 2divA12 ALA 52 H -0.10 0.54 0.40 -0.55 8.40 8.70 2divA12 ALA 52 HA 0.04 0.02 0.33 -0.75 4.34 3.98 2divA12 ALA 52 HB3 0.13 0.01 0.09 -0.04 1.41 1.60 2divA12 GLY 53 H -0.12 0.01 -0.70 -0.55 8.43 7.07 2divA12 GLY 53 HA2 -0.09 0.11 0.16 -0.51 4.01 3.67 2divA12 GLY 53 HA3 0.02 0.19 0.93 -0.51 4.01 4.64 2divA12 TYR 54 H -0.21 0.05 0.05 -0.55 8.29 7.64 2divA12 TYR 54 HA -0.34 0.41 1.06 -0.75 4.56 4.93 2divA12 TYR 54 HB2 -0.57 0.02 -0.17 -0.04 3.06 2.30 2divA12 TYR 54 HB3 0.02 -0.05 -0.20 -0.04 2.98 2.71 2divA12 TYR 54 HD2 -0.29 0.01 -0.26 -0.04 7.15 6.57 2divA12 TYR 54 HE2 -0.17 0.01 -0.08 -0.04 6.85 6.57 2divA12 CYS 55 H -0.38 0.80 0.38 -0.55 8.50 8.75 2divA12 CYS 55 HA -0.37 0.09 0.97 -0.75 4.58 4.52 2divA12 CYS 55 HB2 -0.12 0.08 -0.08 -0.04 2.97 2.82 2divA12 CYS 55 HB3 -0.19 -0.05 -0.25 -0.04 2.97 2.45 2divA12 PHE 56 H 0.01 0.54 0.38 -0.55 8.34 8.72 2divA12 PHE 56 HA 0.06 0.31 1.02 -0.75 4.62 5.25 2divA12 PHE 56 HB2 0.04 -0.05 0.14 -0.04 3.15 3.23 2divA12 PHE 56 HB3 0.06 -0.01 -0.01 -0.04 3.06 3.06 2divA12 PHE 56 HD2 0.14 0.04 -0.08 -0.04 7.28 7.33 2divA12 PHE 56 HE2 0.25 0.03 -0.08 -0.04 7.38 7.54 2divA12 PHE 56 HZ 0.23 0.06 -0.07 -0.04 7.32 7.50 2divA12 VAL 57 H 0.22 0.62 0.38 -0.55 8.24 8.90 2divA12 VAL 57 HA -0.12 0.29 1.19 -0.75 4.13 4.74 2divA12 VAL 57 HB -0.50 0.04 -0.01 -0.04 2.12 1.60 2divA12 VAL 57 HG13 -0.23 0.01 -0.13 -0.04 0.97 0.58 2divA12 VAL 57 HG23 0.19 -0.02 0.04 -0.04 0.95 1.11 2divA12 GLU 58 H -0.23 0.64 0.28 -0.55 8.60 8.75 2divA12 GLU 58 HA -0.00 0.08 0.68 -0.75 4.29 4.30 2divA12 GLU 58 HB2 -0.07 -0.01 -0.03 -0.04 2.09 1.94 2divA12 GLU 58 HB3 -0.14 -0.06 -0.00 -0.04 1.99 1.75 2divA12 GLU 58 HG2 -0.03 0.16 -0.04 -0.04 2.34 2.38 2divA12 GLU 58 HG3 0.00 -0.09 -0.03 -0.04 2.34 2.18 2divA12 PHE 59 H 0.09 0.17 0.03 -0.55 8.34 8.08 2divA12 PHE 59 HA -0.04 0.12 0.75 -0.75 4.62 4.69 2divA12 PHE 59 HB2 -0.00 0.34 0.03 -0.04 3.15 3.48 2divA12 PHE 59 HB3 -0.01 -0.22 0.14 -0.04 3.06 2.93 2divA12 PHE 59 HD2 -0.04 0.05 -0.09 -0.04 7.28 7.16 2divA12 PHE 59 HE2 -0.13 -0.00 -0.18 -0.04 7.38 7.02 2divA12 PHE 59 HZ -0.76 0.03 -0.13 -0.04 7.32 6.42 2divA12 ALA 60 H 0.22 0.18 0.14 -0.55 8.40 8.39 2divA12 ALA 60 HA 0.05 0.11 0.46 -0.75 4.34 4.20 2divA12 ALA 60 HB3 0.06 0.01 0.12 -0.04 1.41 1.55 2divA12 ASP 61 H 0.09 0.15 0.06 -0.55 8.40 8.15 2divA12 ASP 61 HA 0.05 0.18 0.51 -0.75 4.63 4.62 2divA12 ASP 61 HB2 0.02 -0.12 0.14 -0.04 2.71 2.71 2divA12 ASP 61 HB3 0.03 0.24 -0.03 -0.04 2.70 2.89 2divA12 LEU 62 H 0.03 0.20 0.11 -0.55 8.37 8.17 2divA12 LEU 62 HA 0.05 0.20 0.42 -0.75 4.35 4.26 2divA12 LEU 62 HB2 0.02 0.06 0.05 -0.04 1.64 1.73 2divA12 LEU 62 HB3 0.01 -0.08 0.16 -0.04 1.64 1.69 2divA12 LEU 62 HG 0.02 -0.03 -0.26 -0.04 1.64 1.34 2divA12 LEU 62 HD13 0.03 0.03 0.03 -0.04 0.93 0.98 2divA12 LEU 62 HD23 -0.02 0.01 -0.01 -0.04 0.89 0.82 2divA12 ALA 63 H 0.01 0.11 -0.04 -0.55 8.40 7.94 2divA12 ALA 63 HA -0.00 0.09 0.34 -0.75 4.34 4.01 2divA12 ALA 63 HB3 -0.00 0.02 0.06 -0.04 1.41 1.44 2divA12 THR 64 H -0.01 0.02 -0.38 -0.55 8.28 7.37 2divA12 THR 64 HA -0.05 0.07 0.39 -0.75 4.39 4.05 2divA12 THR 64 HB -0.00 -0.00 0.11 -0.04 4.32 4.39 2divA12 THR 64 HG23 -0.05 0.03 -0.04 -0.04 1.22 1.12 2divA12 ALA 65 H -0.06 0.37 -0.13 -0.55 8.40 8.03 2divA12 ALA 65 HA -0.56 0.01 0.29 -0.75 4.34 3.32 2divA12 ALA 65 HB3 0.02 0.04 0.01 -0.04 1.41 1.43 2divA12 GLU 66 H 0.01 0.52 -0.22 -0.55 8.60 8.36 2divA12 GLU 66 HA 0.16 0.04 0.38 -0.75 4.29 4.11 2divA12 GLU 66 HB2 -0.00 0.19 0.20 -0.04 2.09 2.44 2divA12 GLU 66 HB3 -0.09 0.00 0.01 -0.04 1.99 1.87 2divA12 GLU 66 HG2 0.10 -0.01 -0.00 -0.04 2.34 2.39 2divA12 GLU 66 HG3 0.35 -0.01 0.00 -0.04 2.34 2.64 2divA12 LYS 67 H -0.05 0.39 0.06 -0.55 8.42 8.27 2divA12 LYS 67 HA -0.04 0.03 0.38 -0.75 4.32 3.93 2divA12 LYS 67 HB2 -0.05 0.06 0.11 -0.04 1.87 1.95 2divA12 LYS 67 HB3 -0.03 0.03 0.05 -0.04 1.79 1.79 2divA12 LYS 67 HG2 -0.05 0.00 0.05 -0.04 1.46 1.42 2divA12 LYS 67 HG3 -0.06 -0.02 0.13 -0.04 1.46 1.47 2divA12 LYS 67 HD2 -0.03 -0.05 -0.04 -0.04 1.69 1.52 2divA12 LYS 67 HD3 -0.03 -0.02 -0.03 -0.04 1.68 1.56 2divA12 LYS 67 HE2 -0.02 0.04 -0.01 -0.04 2.99 2.96 2divA12 LYS 67 HE3 -0.02 0.01 -0.00 -0.04 2.99 2.94 2divA12 CYS 68 H -0.11 0.60 -0.35 -0.55 8.50 8.10 2divA12 CYS 68 HA -0.05 0.07 0.43 -0.75 4.58 4.28 2divA12 CYS 68 HB2 -0.26 0.01 0.04 -0.04 2.97 2.73 2divA12 CYS 68 HB3 -0.52 0.06 -0.02 -0.04 2.97 2.45 2divA12 LEU 69 H -0.01 0.43 -0.40 -0.55 8.37 7.84 2divA12 LEU 69 HA -0.01 0.07 0.74 -0.75 4.35 4.39 2divA12 LEU 69 HB2 0.01 -0.07 0.04 -0.04 1.64 1.58 2divA12 LEU 69 HB3 0.05 0.16 0.26 -0.04 1.64 2.07 2divA12 LEU 69 HG -0.20 0.03 -0.33 -0.04 1.64 1.10 2divA12 LEU 69 HD13 -0.04 -0.00 -0.15 -0.04 0.93 0.70 2divA12 LEU 69 HD23 -0.32 -0.04 -0.12 -0.04 0.89 0.36 2divA12 HIS 70 H 0.15 0.52 0.03 -0.55 8.41 8.56 2divA12 HIS 70 HA -0.05 0.15 0.72 -0.75 4.63 4.69 2divA12 HIS 70 HB2 -0.03 0.01 0.06 -0.04 3.26 3.26 2divA12 HIS 70 HB3 -0.02 -0.01 0.07 -0.04 3.20 3.20 2divA12 HIS 70 HD2 -0.01 0.01 0.01 -0.04 6.97 6.94 2divA12 HIS 70 HE1 -0.00 -0.06 -0.04 -0.04 7.75 7.61 2divA12 LYS 71 H 0.00 0.20 -0.29 -0.55 8.42 7.78 2divA12 LYS 71 HA -0.01 0.10 0.58 -0.75 4.32 4.23 2divA12 LYS 71 HB2 -0.04 -0.00 0.08 -0.04 1.87 1.87 2divA12 LYS 71 HB3 -0.02 0.05 0.11 -0.04 1.79 1.88 2divA12 LYS 71 HG2 -0.04 -0.10 0.02 -0.04 1.46 1.31 2divA12 LYS 71 HG3 -0.07 -0.01 -0.06 -0.04 1.46 1.28 2divA12 LYS 71 HD2 -0.14 -0.01 -0.12 -0.04 1.69 1.39 2divA12 LYS 71 HD3 -0.18 0.01 -0.71 -0.04 1.68 0.75 2divA12 LYS 71 HE2 -0.02 -0.07 -0.11 -0.04 2.99 2.75 2divA12 LYS 71 HE3 -0.06 0.04 -0.20 -0.04 2.99 2.73 2divA12 ILE 72 H -0.13 -0.03 -0.47 -0.55 8.25 7.08 2divA12 ILE 72 HA -0.25 0.21 0.86 -0.75 4.18 4.25 2divA12 ILE 72 HB -1.11 -0.07 -0.10 -0.04 1.89 0.57 2divA12 ILE 72 HG12 -0.23 0.02 0.00 -0.04 1.49 1.23 2divA12 ILE 72 HG13 -0.25 -0.05 0.07 -0.04 1.21 0.94 2divA12 ILE 72 HG23 -1.16 0.03 -0.08 -0.04 0.93 -0.33 2divA12 ILE 72 HD13 -0.44 -0.04 -0.02 -0.04 0.88 0.33 2divA12 ASN 73 H -0.11 0.19 -0.07 -0.55 8.53 7.99 2divA12 ASN 73 HA 0.01 0.06 0.45 -0.75 4.76 4.53 2divA12 ASN 73 HB2 -0.11 0.01 0.26 -0.04 2.88 3.00 2divA12 ASN 73 HB3 -0.16 -0.04 0.37 -0.04 2.79 2.92 2divA12 ASN 73 HD21 0.01 -0.00 0.14 -0.04 7.03 7.13 2divA12 ASN 73 HD22 -0.02 -0.08 0.01 -0.04 7.74 7.60 2divA12 GLY 74 H 0.09 0.34 0.45 -0.55 8.43 8.77 2divA12 GLY 74 HA2 0.04 -0.09 0.39 -0.51 4.01 3.84 2divA12 GLY 74 HA3 0.02 0.16 0.87 -0.51 4.01 4.55 2divA12 LYS 75 H 0.08 0.54 -0.06 -0.55 8.42 8.42 2divA12 LYS 75 HA 0.07 0.05 0.50 -0.75 4.32 4.19 2divA12 LYS 75 HB2 0.14 0.03 0.16 -0.04 1.87 2.16 2divA12 LYS 75 HB3 0.15 0.05 0.08 -0.04 1.79 2.03 2divA12 LYS 75 HG2 0.03 -0.04 -0.09 -0.04 1.46 1.32 2divA12 LYS 75 HG3 0.02 0.13 0.06 -0.04 1.46 1.63 2divA12 LYS 75 HD2 0.04 0.00 0.07 -0.04 1.69 1.76 2divA12 LYS 75 HD3 0.02 -0.05 -0.02 -0.04 1.68 1.60 2divA12 LYS 75 HE2 0.03 0.05 0.05 -0.04 2.99 3.08 2divA12 LYS 75 HE3 0.05 0.02 0.06 -0.04 2.99 3.08 2divA12 PRO 76 HA -0.06 -0.01 0.56 -0.51 4.44 4.42 2divA12 PRO 76 HB2 -0.04 0.06 -0.05 -0.04 2.28 2.21 2divA12 PRO 76 HB3 -0.01 -0.02 0.07 -0.04 2.02 2.02 2divA12 PRO 76 HG2 0.03 0.03 0.12 -0.04 2.03 2.17 2divA12 PRO 76 HG3 0.01 0.01 0.08 -0.04 2.03 2.09 2divA12 PRO 76 HD2 0.07 0.10 0.24 -0.04 3.68 4.05 2divA12 PRO 76 HD3 0.04 0.13 0.22 -0.04 3.65 4.00 2divA12 LEU 77 H -0.33 0.37 0.38 -0.55 8.37 8.24 2divA12 LEU 77 HA -1.54 0.10 0.45 -0.75 4.35 2.60 2divA12 LEU 77 HB2 -1.22 -0.03 -0.17 -0.04 1.64 0.18 2divA12 LEU 77 HB3 -0.41 -0.01 -0.16 -0.04 1.64 1.03 2divA12 LEU 77 HG -0.15 -0.07 -0.30 -0.04 1.64 1.07 2divA12 LEU 77 HD13 -0.45 0.04 -0.01 -0.04 0.93 0.47 2divA12 LEU 77 HD23 -0.07 -0.03 -0.07 -0.04 0.89 0.68 2divA12 PRO 78 HA -0.06 0.08 0.42 -0.51 4.44 4.37 2divA12 PRO 78 HB2 -0.05 -0.01 -0.01 -0.04 2.28 2.17 2divA12 PRO 78 HB3 -0.01 0.07 0.10 -0.04 2.02 2.14 2divA12 PRO 78 HG2 -0.01 -0.07 0.11 -0.04 2.03 2.02 2divA12 PRO 78 HG3 0.10 0.10 0.08 -0.04 2.03 2.27 2divA12 PRO 78 HD2 -0.27 -0.01 0.22 -0.04 3.68 3.59 2divA12 PRO 78 HD3 0.10 0.34 0.27 -0.04 3.65 4.33 2divA12 GLY 79 H -0.04 0.16 0.11 -0.55 8.43 8.11 2divA12 GLY 79 HA2 -0.03 -0.01 0.37 -0.51 4.01 3.83 2divA12 GLY 79 HA3 -0.14 0.05 0.46 -0.51 4.01 3.87 2divA12 ALA 80 H 0.09 0.46 -0.86 -0.55 8.40 7.54 2divA12 ALA 80 HA 0.30 -0.08 0.21 -0.75 4.34 4.01 2divA12 ALA 80 HB3 0.02 -0.01 -0.09 -0.04 1.41 1.29 2divA12 THR 81 H 0.15 0.11 0.02 -0.55 8.28 8.01 2divA12 THR 81 HA 0.02 0.32 0.73 -0.75 4.39 4.71 2divA12 THR 81 HB -0.08 -0.09 0.06 -0.04 4.32 4.16 2divA12 THR 81 HG23 -0.04 -0.02 -0.08 -0.04 1.22 1.04 2divA12 PRO 82 HA -0.00 0.09 0.38 -0.51 4.44 4.40 2divA12 PRO 82 HB2 -0.00 0.06 -0.03 -0.04 2.28 2.27 2divA12 PRO 82 HB3 -0.00 0.01 0.10 -0.04 2.02 2.08 2divA12 PRO 82 HG2 0.00 0.04 0.13 -0.04 2.03 2.17 2divA12 PRO 82 HG3 0.00 0.03 0.10 -0.04 2.03 2.12 2divA12 PRO 82 HD2 0.02 0.13 0.30 -0.04 3.68 4.09 2divA12 PRO 82 HD3 0.01 0.07 0.21 -0.04 3.65 3.90 2divA12 ALA 83 H 0.00 0.23 -0.09 -0.55 8.40 8.00 2divA12 ALA 83 HA -0.01 0.19 0.33 -0.75 4.34 4.09 2divA12 ALA 83 HB3 -0.01 0.02 -0.10 -0.04 1.41 1.27 2divA12 LYS 84 H -0.05 0.35 0.10 -0.55 8.42 8.26 2divA12 LYS 84 HA -0.04 0.16 0.84 -0.75 4.32 4.52 2divA12 LYS 84 HB2 -0.07 -0.03 -0.01 -0.04 1.87 1.72 2divA12 LYS 84 HB3 -0.08 0.11 0.12 -0.04 1.79 1.90 2divA12 LYS 84 HG2 -0.02 0.08 -0.05 -0.04 1.46 1.43 2divA12 LYS 84 HG3 -0.01 -0.13 -0.41 -0.04 1.46 0.86 2divA12 LYS 84 HD2 -0.07 0.02 -0.00 -0.04 1.69 1.59 2divA12 LYS 84 HD3 -0.05 0.05 0.04 -0.04 1.68 1.67 2divA12 LYS 84 HE2 -0.02 -0.01 -0.07 -0.04 2.99 2.85 2divA12 LYS 84 HE3 -0.03 -0.07 -0.09 -0.04 2.99 2.77 2divA12 ARG 85 H -0.05 0.14 0.16 -0.55 8.46 8.16 2divA12 ARG 85 HA -0.09 0.08 0.88 -0.75 4.34 4.46 2divA12 ARG 85 HB2 -0.01 -0.04 0.01 -0.04 1.90 1.81 2divA12 ARG 85 HB3 0.01 -0.02 -0.09 -0.04 1.80 1.65 2divA12 ARG 85 HG2 0.05 -0.02 -0.14 -0.04 1.67 1.52 2divA12 ARG 85 HG3 0.02 0.04 -0.29 -0.04 1.67 1.40 2divA12 ARG 85 HD2 0.02 -0.11 -0.03 -0.04 3.22 3.06 2divA12 ARG 85 HD3 0.03 0.12 0.05 -0.04 3.22 3.38 2divA12 PHE 86 H 0.07 0.80 0.17 -0.55 8.34 8.83 2divA12 PHE 86 HA -0.08 0.03 0.48 -0.75 4.62 4.29 2divA12 PHE 86 HB2 -0.06 0.36 0.21 -0.04 3.15 3.62 2divA12 PHE 86 HB3 -0.08 -0.15 -0.19 -0.04 3.06 2.60 2divA12 PHE 86 HD2 -0.14 0.03 -0.23 -0.04 7.28 6.90 2divA12 PHE 86 HE2 -0.24 0.02 -0.10 -0.04 7.38 7.02 2divA12 PHE 86 HZ -0.18 0.07 -0.07 -0.04 7.32 7.09 2divA12 LYS 87 H 0.02 0.30 0.19 -0.55 8.42 8.38 2divA12 LYS 87 HA 0.13 0.12 0.78 -0.75 4.32 4.60 2divA12 LYS 87 HB2 0.04 0.09 0.01 -0.04 1.87 1.98 2divA12 LYS 87 HB3 -0.05 -0.04 0.08 -0.04 1.79 1.74 2divA12 LYS 87 HG2 0.54 -0.07 -0.14 -0.04 1.46 1.75 2divA12 LYS 87 HG3 0.20 0.04 -0.03 -0.04 1.46 1.63 2divA12 LYS 87 HD2 0.11 0.04 -0.04 -0.04 1.69 1.76 2divA12 LYS 87 HD3 0.20 -0.06 -0.10 -0.04 1.68 1.67 2divA12 LYS 87 HE2 0.20 -0.03 -0.02 -0.04 2.99 3.10 2divA12 LYS 87 HE3 0.34 -0.02 -0.06 -0.04 2.99 3.21 2divA12 LEU 88 H 0.15 0.28 0.18 -0.55 8.37 8.44 2divA12 LEU 88 HA 0.21 0.42 1.10 -0.75 4.35 5.32 2divA12 LEU 88 HB2 0.06 0.02 0.06 -0.04 1.64 1.73 2divA12 LEU 88 HB3 0.15 -0.00 0.11 -0.04 1.64 1.85 2divA12 LEU 88 HG 0.08 -0.07 -0.47 -0.04 1.64 1.13 2divA12 LEU 88 HD13 -0.04 0.00 -0.05 -0.04 0.93 0.80 2divA12 LEU 88 HD23 0.10 0.05 -0.12 -0.04 0.89 0.88 2divA12 ASN 89 H 0.53 0.44 0.32 -0.55 8.53 9.27 2divA12 ASN 89 HA -0.00 0.16 0.67 -0.75 4.76 4.83 2divA12 ASN 89 HB2 -0.09 -0.02 -0.14 -0.04 2.88 2.58 2divA12 ASN 89 HB3 -0.05 -0.01 0.04 -0.04 2.79 2.73 2divA12 ASN 89 HD21 -0.02 -0.09 0.09 -0.04 7.03 6.97 2divA12 ASN 89 HD22 -0.03 0.03 0.04 -0.04 7.74 7.74 2divA12 TYR 90 H 0.04 0.15 0.13 -0.55 8.29 8.07 2divA12 TYR 90 HA 0.12 0.13 0.57 -0.75 4.56 4.63 2divA12 TYR 90 HB2 0.07 0.02 0.11 -0.04 3.06 3.22 2divA12 TYR 90 HB3 0.08 -0.06 -0.01 -0.04 2.98 2.95 2divA12 TYR 90 HD2 0.07 0.02 0.04 -0.04 7.15 7.24 2divA12 TYR 90 HE2 0.08 0.01 -0.03 -0.04 6.85 6.87 2divA12 ALA 91 H 0.30 0.32 0.29 -0.55 8.40 8.76 2divA12 ALA 91 HA 0.26 -0.01 0.27 -0.75 4.34 4.11 2divA12 ALA 91 HB3 0.15 0.04 0.06 -0.04 1.41 1.61 2divA12 THR 92 H 0.19 -0.10 -0.91 -0.55 8.28 6.91 2divA12 THR 92 HA 0.12 0.21 0.63 -0.75 4.39 4.59 2divA12 THR 92 HB 0.04 -0.02 -0.01 -0.04 4.32 4.29 2divA12 THR 92 HG23 0.02 -0.01 -0.08 -0.04 1.22 1.11 2divA12 TYR 93 H 0.30 0.26 -0.56 -0.55 8.29 7.74 2divA12 TYR 93 HA -0.04 -0.03 0.44 -0.75 4.56 4.18 2divA12 TYR 93 HB2 -0.24 -0.12 0.11 -0.04 3.06 2.76 2divA12 TYR 93 HB3 -0.16 0.19 0.02 -0.04 2.98 3.00 2divA12 TYR 93 HD2 -0.43 0.01 -0.14 -0.04 7.15 6.55 2divA12 TYR 93 HE2 -0.39 0.00 -0.11 -0.04 6.85 6.32 2divA12 SER 94 H -0.34 0.06 0.12 -0.55 8.46 7.75 2divA12 SER 94 HA -0.35 -0.04 0.30 -0.75 4.49 3.64 2divA12 SER 94 HB2 -0.50 -0.03 0.09 -0.04 3.95 3.48 2divA12 SER 94 HB3 -1.58 -0.09 -0.11 -0.04 3.93 2.11 2divA12 GLY 95 H -0.10 -0.08 -0.34 -0.55 8.43 7.36 2divA12 GLY 95 HA2 -0.03 0.01 0.22 -0.51 4.01 3.71 2divA12 GLY 95 HA3 -0.06 -0.02 0.25 -0.51 4.01 3.68 2divA12 PRO 96 HA -0.00 0.05 0.43 -0.51 4.44 4.41 2divA12 PRO 96 HB2 -0.01 -0.02 0.19 -0.04 2.28 2.40 2divA12 PRO 96 HB3 -0.01 0.01 0.12 -0.04 2.02 2.10 2divA12 PRO 96 HG2 -0.02 0.04 0.16 -0.04 2.03 2.17 2divA12 PRO 96 HG3 -0.02 0.01 0.11 -0.04 2.03 2.09 2divA12 PRO 96 HD2 -0.04 0.09 0.16 -0.04 3.68 3.84 2divA12 PRO 96 HD3 -0.02 0.08 0.16 -0.04 3.65 3.82 2divA12 SER 97 H -0.00 0.37 0.23 -0.55 8.46 8.51 2divA12 SER 97 HA -0.03 0.12 0.56 -0.75 4.49 4.39 2divA12 SER 97 HB2 -0.00 -0.10 0.15 -0.04 3.95 3.96 2divA12 SER 97 HB3 -0.07 0.18 0.08 -0.04 3.93 4.07 2divA12 SER 98 H -0.00 0.38 -0.60 -0.55 8.46 7.69 2divA12 SER 98 HA 0.02 0.13 0.69 -0.75 4.49 4.58 2divA12 SER 98 HB2 0.01 -0.04 -0.05 -0.04 3.95 3.83 2divA12 SER 98 HB3 0.00 0.00 -0.03 -0.04 3.93 3.86 2divA12 GLY 99 H 0.02 0.19 0.06 -0.55 8.43 8.15 2divA12 GLY 99 HA2 0.01 0.02 0.16 -0.51 4.01 3.68 2divA12 GLY 99 HA3 0.01 0.26 0.72 -0.51 4.01 4.49